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 metabolite_name 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 85.029_118.6 595621.2044 328919.656 425593.6714 501644.0646 386172.8549 271622.2995 211634.6003 267708.9747 412275.519 588351.0606 0 417864.0473 193342.1326 160898.4475 160572.2867 291089.3574 377778.4484 237740.2888 450997.4367 765988.0849 403737.2678 642632.8813 167665.0745 437807.5226 0 839629.7757 438677.3654 338900.4671 313753.6623 304257.9791 553813.3408 342361.6914 533956.4869 222988.529 358864.7509 421694.9851 446117.6065 138079.2888 347101.6693 271763.8455 453862.9578 208790.3715 556951.3078 161478.1814 386008.2018 434272.9847 425947.1736 494890.9873 108132.9842 316533.3378 466313.7196 546926.6762 288094.3905 492138.7264 317051.2956 264586.1776 598730.2227 247720.4181 562995.0134 515528.3395 443068.5827 298980.1305 622757.6873 670588.3549 435254.7941 113357.5839 195489.9122 412801.4729 472359.7237 253638.7657 113806.5382 387040.7256 238144.8829 170369.1728 267901.7978 247374.9692 503460.9139 430012.25 398112.3439 213658.1135 629244.4515 394439.6304 267862.552 373140.8246 549548.3795 407711.5991 467095.1847 225224.4009 273555.3442 536477.3836 240541.8934 443735.7607 270577.4101 414872.4417 386915.6567 311262.761 163631.8394 355068.5488 394815.7628 447936.8322 265022.7924 265476.1434 425794.4851 256556.0054 160593.6607 225558.228 263130.7862 579814.741 560459.5897 490406.5343 410508.7747 480660.2811 413190.3738 522195.4926 359416.2725 511732.8892 364985.1063 472069.2394 462790.2316 592318.0195 259808.4616 216454.6853 552203.996 264404.6947 293406.0602 147485.1864 185841.1845 190011.4582 504140.4504 244120.2135 430729.3421 342932.0797 542252.5043 242841.1443 529179.9567 491305.2967 344194.4758 438084.1884 552867.7464 546112.7367 155313.8283 252686.6424 480297.0445 452993.562 139683.9362 334880.114 402148.7974 339241.7585 170832.638 135178.7384 653223.4189 165319.2616 556731.2779 108669.8683 627123.1097 434618.4109 0 351269.4125 86205.60517 559755.5809 216324.949 453702.8938 394636.5475 427386.9552 234275.6386 489271.4934 334725.9884 72549.931 149772.3456 390423.5372 341608.9227 213264.7689 418672.8185 386789.6877 837756.0536 640735.5847 253049.6737 429454.6544 479871.6626 655149.8058 423771.4103 484476.3935 594418.4638 569134.9104 410797.7694 399409.6818 168119.1489 341540.8292 317406.0789 353218.4972 372464.0614 85.029_118.6 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 85.029 118.6 3;3;3;3;3;3;3;3;3 85.1544_287 3080240.564 2230395.847 1090094.425 1150399.674 643707.8076 743069.5075 950415.883 798142.905 911879.9367 861719.2879 1126541.162 1100374.056 1164233.25 770241.0032 770656.2296 741335.0384 808244.0212 961268.9839 947649.5601 1062133.672 744754.934 781570.797 913548.3619 1108472.604 1094928.706 1084863.554 1062333.766 840629.7135 626647.5635 802429.8717 668487.0112 893073.1264 763184.7712 836822.7093 1106141.125 814684.6067 781631.2828 962800.4171 596580.9266 647112.6636 810028.8406 1247296.499 867158.7528 765173.9342 1229963.906 1266361.273 3180579.844 2812605.287 2467544.357 1838986.164 2319250.733 2367946.484 828621.1161 932465.6562 1177941.764 958889.0442 890018.7745 762200.2448 942225.2871 751263.767 806138.8414 864872.0852 1049126.311 714145.3956 863918.2299 804951.786 1057735.255 1521279.92 792557.7278 706416.2962 906614.2624 715108.8214 1082015.18 1064548.781 879661.3092 826511.1498 645830.5314 1169472.868 690925.5579 979442.2341 791779.6498 619331.5368 787225.3894 727485.3337 680915.5001 705961.6996 763200.3574 700881.0641 732773.9671 818761.9524 716018.0146 893485.5123 1307043.053 1199432.858 3165283.095 3309976.889 2160955.409 2519542.427 2804964.654 2765848.423 777988.0688 800040.0247 739511.3588 626278.9954 592440.0615 737367.7825 751293.6714 845659.8359 822690.9475 682047.8669 653987.5811 687713.1098 808357.0146 674433.2006 767388.617 777623.0902 826841.7266 864732.7483 889668.6451 1008822.849 914448.7891 923189.6135 960503.5599 850017.6873 749088.0093 980474.7431 995565.549 1037861.435 938326.7145 791032.9131 1045545.006 921150.1117 985346.5074 921453.7222 1066039.792 1083298.577 1121584.365 998840.6665 1092482.975 1203300.45 898696.5717 857508.5409 2530327.06 2360105.282 2850277.983 2173939.327 2233841.314 2169526.846 796567.8371 808260.5609 741548.5915 708128.4652 1064467.571 702496.2965 780201.0813 727414.8293 750876.3828 955751.7938 1030092.964 812191.8126 748833.1555 722907.2997 990128.7274 1589599.584 801291.7201 976953.7665 844302.5187 938109.1841 878239.434 604393.4699 632100.6689 642477.3257 632642.7157 727335.0676 797506.0333 733052.9801 736065.9759 926246.3022 1297375.708 800817.803 788490.3095 1020701.696 877738.5973 864846.1256 927475.2961 809345.3191 871053.5751 2311335.062 2317888.146 2346674.121 3281180.415 85.1544_287 - - - - - 85.1544 287 4 85.8626_245.7 1441875.924 568357.1683 438442.1302 467854.5132 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382905.9774 421709.1156 478733.7032 307617.1503 560390.0526 519475.5443 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 347162.4517 446989.1753 182062.0743 539392.5713 164224.9235 265127.7292 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2541724.997 0 0 0 0 0 0 187905.9428 200482.7731 252004.0057 340349.7686 366678.4422 416502.6915 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380441.264 402357.9934 1710561.814 0 85.8626_245.7 - - - - - 85.8626 245.7 4 87.0082_25.8 18230426.46 21239746.3 25110776.62 25911358.41 12054767 11858532.27 2457334.278 25124384.44 5476938.897 9484091.714 20792566.47 15944858.31 4071670.519 10782728.94 6396432.694 29967320.9 38969541.13 24415635.47 24561917.03 17742873.1 18636396.03 7258226.162 5977643.423 2119644.207 9673940.64 9561524.306 930404.0718 15572957.31 9677186.327 2118459.879 1805515.253 1491140.514 17510179.12 2730328.184 6049062.777 11074462.57 12632088.07 9943252.358 2696601.027 2160326.101 7127865.741 5071006.662 15587832.45 3213864.387 9184245.878 10187715.75 23958653.84 24062311.42 20575389.9 30853547.1 33574592.27 33817516.85 10484299.61 10113272.64 3525520.643 12059492.48 20964558.19 4739475.883 6547433.722 8568679.109 7019671.822 4064365.536 22125194.18 2959170.444 3726290.949 3863001.352 10960594.96 8607935.481 15891645.39 5458826.862 2921018.885 5383123.119 9141316.797 9469338.549 5118541.733 6933942.739 16525855.2 8847343.996 14389411.87 3854831.419 6686292.805 4326690.556 21954170.88 5428087.768 11474383.83 4830336.321 9557402.357 5618121.089 10498259.39 15063898.1 16333343.27 24351970.97 11712896.03 13572271.89 28678387.21 29246913.58 27777456.03 21132391.12 22075160.86 22908285.53 8062096.265 8014441.766 13048049.58 6029128.266 12814929.1 5786488.993 13419141.63 5957106.872 10809008.53 6759270.489 12618508.8 22161822.64 5163277.243 25507705.78 4135553.803 21844294.22 8305862.79 8117822.455 5961821.946 8910816.569 8091520.247 6869320.09 7636107.255 5129581.414 50950291.51 20414942.38 4434833.174 8568562.05 19517040.1 32701510.21 5647744.42 13396943.24 10792735.49 4451275.238 6415956.857 4358999.036 17277956.71 4975951.364 5404158.493 4497606.341 7581020.767 10541774.79 20732212.14 20632248.93 20317531.04 17317899.77 19770507.29 20837199.01 4447246.912 5254768.186 16623180.37 3709268.278 10773088.09 841050.9278 3257963.406 2180923.493 1117543.132 22243930.04 26296799.43 8602349.549 3083222.808 7568132.581 15599239.53 7178902.841 13816324.48 6599859.675 19288325.17 4304793.328 4892555.559 5782898.987 49043675.98 11429089.02 7131269.837 23487749.45 20606318.68 8867542.581 22118395.33 11327331.44 11035409.93 22358179.64 10755719.57 13609651.94 7352101.844 11599936.08 9237775.018 8076311.942 7219986.966 20570603.6 21153061.47 17437081.07 18064630.87 87.0082_25.8 C00022;C00022;C00022;C00022 Pyruvate;Pyruvic acid;2-Oxopropanoate;2-Oxopropanoic acid;Pyroracemic acid;Ethylene carbonate;13-Dioxolan-2-one;3-Oxopropanoate;Malonate semialdehyde;3-Hydroxypropenoate M-H;M-H;M-H;M-H Multiple InChIKey=LCTONWCANYUPML-UHFFFAOYSA-N;InChIKey=LCTONWCANYUPML-UHFFFAOYSA-N;InChIKey=LCTONWCANYUPML-UHFFFAOYSA-N;InChIKey=LCTONWCANYUPML-UHFFFAOYSA-N 87.0082 25.8 1;1;1;1 87.0083_167.8 0 0 0 3187950.754 0 2130883.591 539144.5894 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1678706.077 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2975550.534 2847182.855 1157994.1 1693225.942 3350864.964 3389366.882 2317686.305 1571851.573 1759944.938 2954856.011 2782884.65 3555313.332 1813926.348 0 0 4235221.938 0 3587690.849 2284875.205 458107.8237 0 0 1300556.638 1538155.173 1158877.68 1335310.357 971149.8598 3121945.31 1116827.506 239607.9631 1106542.345 1249838.493 0 1289944.604 1962631.213 2606630.092 0 0 0 1306008.038 0 3063797.041 0 0 0 0 0 0 615561.213 1962318.301 1156127.749 1943866.591 3422957.347 764839.7213 1079734.698 2685738.729 2529907.908 1770782.306 1272234.51 734088.2489 0 1356212.611 0 0 0 0 0 1464717.803 857999.7125 0 3435262.692 0 979309.0899 0 0 0 1460024.736 0 0 0 963433.7612 0 0 0 0 1923852.854 0 3056361.801 0 2686786.722 0 1005698.389 0 3358978.466 0 0 3005441.158 1672327.035 1579052.908 1753114.89 1485844.007 909048.5012 3152433.329 2437074.126 1842639.853 0 2347592.286 0 0 0 1978266.558 0 0 0 0 0 0 1425557.696 0 0 0 0 1792149.844 0 0 0 4355824.376 1908410.411 0 0 0 0 3255232.66 0 0 0 0 0 0 0 0 1390239.479 3013528.984 1251506.814 1142896.964 87.0083_167.8 C00022 Pyruvate;Pyruvic acid;2-Oxopropanoate;2-Oxopropanoic acid;Pyroracemic acid M-H Unique InChIKey=LCTONWCANYUPML-UHFFFAOYSA-N 87.0083 167.8 1 87.0446_273.5 1074696.815 750052.2809 771298.4551 625460.529 754259.7538 616053.1031 547554.2269 411655.4728 531410.7866 429629.1681 467814.2883 391233.1246 433132.8593 482922.9795 421898.1374 410433.8939 470295.0658 393598.0846 381744.542 445855.0333 425775.0654 405913.6291 374422.2542 453657.9216 455076.0521 403327.6015 408173.7615 361312.0493 345335.9948 418872.0877 449329.1361 385986.6756 410728.0873 339306.2981 410853.204 483674.1026 402086.156 377732.7753 366259.2326 461571.555 386045.4298 567668.4328 319206.8864 393040.1315 454532.8933 396747.1375 807303.7544 649913.6649 634783.8392 489470.156 623614.9508 207512.3041 616083.6961 581463.9305 604640.2608 412638.6929 562658.6722 463011.2942 509830.4721 413937.7796 480217.0644 500224.2597 471276.6422 513082.1677 340638.851 555081.3295 406024.2261 323896.2825 618091.3455 482135.1901 418078.0797 489665.7816 507943.5139 542776.1467 410774.2813 390387.1081 301805.8401 322877.703 372805.0073 350137.9667 417059.5003 591579.1011 391197.4624 399582.1752 403014.5758 430579.2197 464091.877 407458.9245 466580.9643 375104.1056 341224.07 413952.7002 415593.6344 449622.5444 967083.4643 985700.3915 745035.1282 349764.1035 339080.7442 831356.256 376054.956 450049.7299 303663.5894 566349.004 252922.1499 480417.055 487175.5622 355766.8646 501908.6838 726866.89 491814.1309 423308.7292 523090.3939 497046.6123 342813.9101 529375.9706 420985.3205 476619.4699 406338.222 497981.8678 392176.6236 493597.8331 390264.8687 440080.0871 549763.0474 380511.6585 476711.7778 731871.9406 610011.4119 395227.8897 669136.7628 423973.7387 318830.3616 542406.3066 336343.7177 352837.7592 455793.2434 670947.961 323877.0489 344700.1331 493005.4916 504600.1456 932663.5537 903424.1522 710066.6614 1109592.043 1000292.489 873012.9151 533255.1294 434634.9127 375472.8299 483084.8507 426186.2256 396397.062 392188.2251 378409.3529 363538.6078 515260.7563 393102.9891 381274.3659 473080.8856 480250.5947 435810.0857 300818.1983 442562.2688 360168.6676 366625.071 466529.6481 530588.7552 331225.5773 303548.9058 350679.113 344612.5543 378765.365 438826.3206 532061.2458 359899.0314 583880.3551 470270.7225 391759.4215 390083.6786 473916.4503 482352.8345 298927.6691 455076.0038 526938.1576 564145.9056 856782.1987 471511.7668 558962.585 780910.1032 87.0446_273.5 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 87.0446 273.5 3;3;3;3;3;3;3 87.5872_243.4 0 0 0 0 118795.8657 187042.2869 0 0 0 813237.0043 0 0 727988.0557 827541.277 194700.2896 611375.2165 0 0 0 274328.9733 0 852682.1089 0 720723.3641 127651.7778 270504.6242 334238.8987 0 522878.6064 301874.6575 429020.3555 0 411321.9007 0 0 1326552.627 479584.4916 0 1024918.199 433900.1586 458675.5021 570080.8092 371589.5363 373637.5721 141355.1536 322950.3118 0 0 0 0 0 0 200065.5998 131583.8335 0 141660.2237 1004112.41 511365.1279 188792.9815 597803.2841 1491329.681 854125.4024 388980.3701 825993.4453 26887.68742 502139.626 943607.5317 859071.2866 599487.7684 220503.7051 1141628.283 322299.5576 244653.5758 577112.4044 604170.4519 616622.2601 302910.1863 1010176.452 384287.7689 639790.7864 1158474.144 345577.433 267783.1941 1252105.435 716179.2539 916394.1068 512956.2841 1787749.342 482654.6378 901234.256 545150.4323 256742.4976 211849.3614 0 0 0 0 0 0 0 534045.938 108555.4404 901544.2454 294583.2753 1202624.945 453755.3418 87792.42766 599469.3656 617729.7954 231828.362 315182.7036 225344.1304 32674.58168 492657.9149 91099.78945 110758.5489 99540.46212 196680.0153 996984.1169 475421.2371 496834.5975 539985.6706 1115230.515 567484.7457 1307030.274 399205.2299 232488.3323 166016.2748 1291240.273 732274.5395 178068.947 1408119.322 191501.6425 649644.9447 152443.6994 509480.1164 195545.486 652266.5195 311022.9193 321255.7446 428924.7811 499652.849 0 0 0 0 0 0 554420.1342 200747.8812 204158.5781 195395.3238 238233.9765 696684.2939 368050.2162 404607.9214 208242.4248 423683.5307 634397.6055 1743122.384 168931.6548 496047.1322 133699.9156 142380.2302 616340.2823 1006270.587 408079.084 616123.5688 844866.6067 640895.8018 176894.9418 414106.9316 191475.7513 245608.1237 261091.1038 740694.8052 234770.8403 175796.3913 1281719.946 365372.5998 1120851.596 208283.092 350654.8059 269960.307 210642.3268 1529214.861 1259584.662 0 0 0 0 87.5872_243.4 - - - - - 87.5872 243.4 4 87.8339_264.2 858142.2694 0 0 555789.5291 186787.572 246445.3364 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 556066.0332 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 763545.3576 1209751.371 137606.5971 414578.4957 330168.0174 318918.1883 415689.2556 225286.045 257270.518 0 0 385102.3424 0 0 0 0 0 0 0 232062.0103 0 0 0 0 649064.8691 0 0 0 0 0 0 0 0 0 0 0 0 1838337.642 0 0 0 0 0 0 293280.4333 0 0 0 0 47444.29954 0 436475.1705 514009.0043 529385.7781 600757.6708 471467.3541 324687.2953 0 533100.8133 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1415722.574 0 0 0 0 0 0 319871.8598 0 0 0 0 0 0 583462.2882 644464.5163 659920.9238 493312.1152 503667.7991 415096.7799 220892.3752 62167.21453 0 0 390728.5159 0 0 0 0 0 167015.9255 0 0 0 0 0 0 0 0 0 1022113.331 0 0 0 0 0 0 0 0 294600.9122 0 0 703408.1513 0 0 753382.7125 0 225717.8061 0 469171.3719 613360.9657 591167.4782 466245.182 87.8339_264.2 - - - - - 87.8339 264.2 4 87.9721_20.8 884834.4962 1804740.951 527688.7514 2876280.195 970308.029 960779.3277 907317.7367 957227.2707 990699.5087 932562.641 955934.9584 836963.1307 824489.0737 910702.9186 916460.0193 904539.8104 890462.606 881480.5457 945621.9624 880503.6884 910822.2999 1037521.945 819658.0099 918465.1085 935758.5868 1023687.753 862712.911 889693.28 1026925.279 978138.78 963715.998 926020.6911 949915.6252 965629.9803 987105.317 843872.8344 859606.4088 955557.5951 886390.1497 878306.0367 993601.0667 928975.6566 973916.2655 937387.0519 900496.9223 931757.4637 1731094.487 723525.534 524317.2448 722071.906 556191.7394 485165.4851 556175.5902 621542.5549 1027773.971 852666.0438 1008637.659 883399.5087 913752.9626 832847.9323 863885.2044 853969.588 1063471.805 1092392.016 985423.1667 1067932.52 1167892.612 855162.6111 1025423.252 1059808.457 921789.2143 2922664.505 937168.311 797644.1635 983284.91 1115809.383 1083462.006 839117.864 968093.0432 1000532.269 1158669.393 1094765.446 1017176.051 1271909.183 969422.3253 969415.7647 1078275.586 1181641.143 947861.6129 1013483.432 1092535.34 1032873.085 969821.5136 1047930.711 714349.0499 636771.7667 956673.5315 265491.8611 436116.7977 642556.2987 510326.3459 370608.136 1505403.758 973059.5296 1151976.202 1230690.366 1395474.521 1546435.494 1735735.118 222335.3062 1506576.856 629838.022 1258976.153 849311.0634 993016.0267 1192163.94 1388331.176 1044299.273 905278.7941 954658.5977 896857.5931 647540.2344 780156.6077 958683.8942 1108894.757 953870.9323 778876.7749 1196351.315 1453603.637 760024.1954 1410137.748 995040.0402 1154588.246 1269314.633 1512113.244 1101856.17 974265.2408 1051430.758 1022137.905 1294947.855 874445.2007 892442.9111 826846.2918 406909.9262 403343.1953 553877.9521 471715.1476 528554.3374 641808.4284 571221.8494 1231860.033 629005.744 555042.5357 942220.1531 931769.839 1050320.907 1491520.173 1080692.892 964410.2205 1070995.027 1787308.921 1470659.322 1393066.458 1152946.792 1071324.292 872875.5018 806761.6307 477014.3342 699391.2279 1122644.417 815231.9318 686952.0615 578117.6424 1064315.798 1139299.95 1204585.133 1206929.769 984600.3864 1863725.047 942255.5104 1035145.963 1621103.847 1097764.979 1172016.571 1725222.476 1120350.607 1014176.83 678233.1539 671019.1445 402021.3423 945204.5365 87.9721_20.8 C02933;C06600;C07094;C07097;C12538 35-Dichlorocatechol;25-Dichlorohydroquinone;25-Dichloro-14-benzenediol;36-Dichlorocatechol;26-Dichlorohydroquinone;Ammonium chloride M-2H;M-2H;M-2H;M-2H;M+Cl Multiple NA;NA;NA;NA;NA 87.9721 20.8 4;4;4;4;4 88.0034_232.5 292668.6824 258201.0342 182391.9009 350848.4947 500311.6543 618671.9581 636141.4643 509624.3149 396727.9454 439792.3791 309082.632 400689.2005 424460.3226 647118.4147 540418.9135 329623.6372 513217.1577 384224.3735 329044.2333 366474.443 353633.5838 244089.437 303026.7241 207432.5639 648134.1672 690267.245 548396.1918 280010.6826 347588.1507 363645.3599 399896.4108 347764.1266 246687.1776 415661.5238 310419.81 452571.8861 496790.3391 461907.5912 247118.7377 580225.0981 481187.7345 568019.608 320927.4911 218566.3364 795578.6908 634661.5303 1320634.737 291581.4023 0 0 0 0 325051.2172 490439.2465 459492.7473 296157.5282 522361.708 402420.3439 327849.7064 449989.4527 304233.0669 591508.9017 402560.9811 1014355.203 509264.8988 276239.9497 381729.6718 370520.9108 439847.6706 442822.4362 232583.1881 261315.1305 346541.5751 247180.1279 478957.4354 388942.4708 380897.3625 479084.9136 353544.3778 457120.0078 352929.741 667565.14 532417.6822 310720.4738 431984.3215 430730.1004 356451.9775 625201.8024 520506.2833 393438.4763 490942.3057 484328.243 246624.9809 438546.8446 312705.2958 2114096.514 0 0 676454.0062 0 229616.8528 458399.0005 410880.1333 633761.5839 564402.2847 375773.4543 238441.9934 572549.0354 558548.5406 479350.9683 464222.3871 512034.3057 210237.4057 308711.6141 637534.8243 480498.8883 384064.7069 250563.1539 415508.2422 428343.4121 406002.283 431314.4038 360051.2819 548775.0302 573901.3628 523779.4374 422434.2148 398848.0216 576471.2302 588031.788 499660.5705 446476.176 541242.3115 333165.6283 692580.7435 397269.8341 613795.6291 440992.7939 649756.367 561434.1264 494081.6633 718121.9625 0 0 0 0 0 0 351979.4276 166206.587 283891.0328 568972.6719 0 451942.0347 519506.5036 658475.2207 633589.6178 579941.7118 345644.4071 623729.5251 705514.7152 637916.4021 1081186.753 593584.4443 604449.754 464868.3248 789180.2369 536075.6613 547036.7896 748287.2023 399831.6227 586136.0811 853954.976 203525.5413 0 363446.9005 554208.2456 540958.8971 518342.6144 387561.5586 762107.0674 768179.2459 325276.7863 500533.528 339525.1983 707197.6954 514519.5374 0 0 0 68769.54912 88.0034_232.5 C01444 Oxamate;Oxamic acid;Oxalic monoamide M-H Unique NA 88.0034 232.5 3 88.0116_19.9 406973.6011 941806.4503 976517.644 1974962.962 367261.169 697416.4546 108408.9363 204333.2885 0 156431.885 104340.6395 993712.4581 0 237098.6639 528853.5122 131498.8754 179122.3309 126672.8372 162595.468 73116.66168 120229.8463 185417.1315 779090.4527 0 162878.1609 75467.99565 103369.7378 143862.1763 509974.5852 92275.72657 1067488.208 67260.59178 926840.33 0 0 167265.8333 100415.4228 884521.611 264998.5811 0 302947.3302 182942.9749 85223.00214 800495.7314 1479275.151 0 716497.7744 1325702.419 2719414.206 281633.0269 1281472.635 874344.7743 0 66448.44197 0 42483.75351 283893.0964 0 254130.7939 47868.90994 0 40995.01552 507599.3582 0 0 946425.8705 61986.83551 0 665329.6465 0 0 0 506320.8592 0 0 0 47992.63014 887676.3513 0 0 0 485484.6707 1269648.567 0 0 0 0 0 424412.1128 692533.4152 568519.8683 63203.5597 0 597708.7916 2853677.734 1155177.688 212347.8366 260502.7553 478378.4164 0 0 922925.1691 2147660.931 0 64717.35087 59989.57615 89190.56456 309461.3874 0 0 896794.717 149872.5218 0 92512.21151 0 362285.5359 415202.8974 0 1530730.724 0 99371.06997 0 892055.3479 0 239158.9654 354221.9263 0 0 474330.7455 1617073.255 0 0 369475.7505 83336.45358 0 0 213831.2739 0 0 83786.34735 0 60476.9992 584288.3505 142926.5527 2045151.211 88356.01603 0 1787209.137 0 0 81612.8267 1147707.993 0 0 0 1080702.516 0 94628.47773 232810.4767 274348.4973 0 157600.1786 857500.0758 541953.622 81569.79975 2933921.387 77047.15402 682197.2217 0 1048958.745 250626.2009 317808.6022 0 206908.2555 164137.2239 155623.5079 112181.866 37728.87428 439164.4967 568428.6796 0 0 146149.0708 278893.2987 519817.864 385054.2595 85231.10384 2891866.08 0 933372.3146 473316.4925 88.0116_19.9 - - - - - 88.0116 19.9 4 88.0399_190.3 1305835.882 1722380.384 1771268.745 2275630.874 2120748.576 1233681.473 1242507.434 989679.5952 1294222.231 1130055.387 1124605.979 1228559.962 976566.883 907650.1397 403311.0738 1172303.907 936132.4073 1113375.063 644860.4363 0 899160.8913 1005613.618 961562.0223 855166.0809 931945.4906 933487.2943 392694.2347 908741.6613 966643.2508 668433.3678 835336.2415 823454.2459 707955.3892 702085.1163 830193.0006 170490.3994 924731.7512 633168.4755 504479.4167 680146.6486 825439.4643 576270.5653 174218.5265 715132.5361 461451.7956 570393.0149 560174.5929 712091.1585 992855.0427 1858581.35 1201638.274 1560449.85 1245735.331 1642275.647 1400475.333 1299798.914 1721623.65 1207403.875 1678319.242 1314174.747 1432732.234 1388294.385 1601284.425 820148.8629 800647.408 745681.9214 443914.9498 405937.6707 698256.1774 570279.1682 655029.9119 595646.4351 236645.6508 325098.0712 598612.9861 575183.0217 212237.4482 236976.3127 467638.3133 760889.8365 714769.7367 381891.9662 703545.6825 316580.0904 390728.3085 551338.4638 369521.8104 502490.2224 748878.9228 417954.011 285848.4312 394998.3331 491061.4039 450043.41 545012.4747 827722.2505 778046.6308 1498601.049 1173346.441 1657078.962 1037088.821 636786.5047 1189735.432 1227695.19 1116465.261 731055.1385 868276.2226 828947.4071 1180898.266 669262.818 1164432.054 765340.0216 545254.5416 684613.2888 772745.3427 1322803.156 719879.6783 824154.625 646081.9473 934017.6627 236202.7273 545897.5726 768598.4784 573205.822 752394.9631 1143271.21 1071914.254 1255919.633 508754.0523 1074212.134 378817.7662 315998.4725 1216374.669 1214354.643 553349.0823 336929.8173 920678.5583 504198.7081 582395.8969 374497.6948 642129.9408 582444.2505 509246.2488 806708.3495 992094.6929 1521216.861 1370518.99 1492965.479 1016912.342 1114614.981 1041945.007 838729.7196 1056174.048 801365.833 663203.7604 976557.6741 552869.0517 717551.7468 549768.5492 806791.0045 756940.8704 308173.5716 689258.5996 776983.7078 454725.4057 978004.5753 749295.7957 618972.7562 285625.5564 852579.3387 628654.3938 358125.9939 713405.7095 368684.6915 1029482.119 391806.4412 988468.7712 619287.7616 684694.9147 400860.8995 545441.2954 454297.8478 143064.0266 600165.1646 783645.5409 519783.5754 1099789.199 1004247.002 1440810.496 1674568.565 1761847.71 88.0399_190.3 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 88.0399 190.3 3;3;3;3;3;3;3;3 88.1849_290.1 499240.1475 258849.374 1273788.345 524693.9785 701129.8681 418799.735 0 0 0 0 0 892445.9031 0 743009.1571 0 0 0 0 0 0 244773.1105 187448.9565 0 786160.8506 571821.2534 565418.4838 824160.7551 175010.5619 186613.009 270103.9998 0 0 268096.0455 796523.6589 1487491.81 291262.4329 0 0 0 0 687184.6677 737007.5582 615303.4052 918345.5727 540836.3066 581410.9854 1057430.292 767794.5101 380986.0633 184279.6491 429520.1483 337550.6068 0 504346.4122 978005.5072 1212525.559 404305.5932 444835.9912 118935.0494 853895.9721 78342.68816 893566.9106 156042.6992 0 0 408635.6377 57379.51953 113040.6732 0 1075012.052 709253.4796 1367329.385 342068.4675 614995.1498 2107625.088 516816.1184 0 569874.0122 0 765340.8314 0 1487421.581 0 0 0 0 684830.3206 0 1151326.398 0 0 0 514760.4148 1305199.17 886457.5086 847995.0143 1561079.212 0 589423.7054 745631.8476 0 0 0 1683985.549 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 450141.4422 2253623.291 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 443389.4203 316979.7962 1058605.954 1025920.51 702381.9394 189564.6097 750566.3002 734284.7334 769428.8955 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250956.3823 185987.2128 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326802.1027 334788.1471 1353891.478 1388616.713 712353.3043 610016.5425 88.1849_290.1 - - - - - 88.1849 290.1 4 88.9875_118.5 2517842.199 3602633.84 1891072.847 2656108.645 0 0 12656428.36 12681925.4 0 0 0 0 14342747.68 0 15647472.16 0 8407422.109 9645287.624 15701387.45 17270916.84 0 0 17110368.68 0 0 0 18841811.63 11300653.25 0 9246679.115 0 21834470.54 0 16678071.14 20230456.93 0 0 0 25436897.15 0 0 0 0 0 1406560.991 0 2391772.439 2005696.734 1695387.875 646373.589 1104496.934 961743.2894 4361316.915 4518999.963 15490754.13 2667084.786 10111105.36 9544670.867 9959030.301 0 6370003.148 18324481.84 15092743.89 26976235.54 11173734.15 16270987.27 6364532.096 9769744.338 22465836.59 13442799.69 4457137.949 0 5415690.923 6951331.915 10107379.92 11477350.65 11467744.85 17385220.94 11484787.72 15838363.07 14534042.86 21444153.76 20161180.23 22469030.51 12205805.04 24202314.34 18132282.43 12095223.36 16831754.33 22368027.01 5528752.722 13946103.73 15486192.97 10374547.07 1870548.399 1089057.631 1050556.368 0 0 0 7371714.781 7583876.548 0 12970619.47 0 12898411.87 20281106.92 19938665.26 0 26377432.88 0 10584174.99 0 19244903 9465888.104 10531182.95 21032907.61 14668798.19 12730275.5 18535370.15 8179039.563 7860382.139 11097923.95 17364247.86 11557280.87 9608640.72 17483584.57 8823893.096 15456601.96 21087572.98 24764643.5 10545105.87 11428237.92 14002980.06 20402292 22158015.64 15240838.78 13418750.5 13036631.76 7809409.705 21885421.26 21971211.41 542278.5531 0 0 1170724.021 1579187.783 1223594.57 7163653.775 7294255.536 11302052.37 6562803.662 5831855.831 8821184.568 18211202.27 20746670.67 10191576.6 9709965.008 7547815.22 19705815.47 9822021.611 0 15611235.54 21748559.31 12726796.46 14321046.19 16074447.13 5550444.992 3251595.847 0 23045553.93 14013278.23 12075606.1 11953777.75 0 0 0 5432519.84 8397597.43 22550518.01 19951238.76 0 25350320.53 21043403.3 0 21162367.52 14032150.6 2347831.966 1838994.048 1307086.421 4713747.708 88.9875_118.5 C00209 Oxalate;Oxalic acid;Ethanedioic acid M-H Unique InChIKey=MUBZPKHOEPUJKR-UHFFFAOYSA-N 88.9875 118.5 3 89.0086_24.1 9579244.669 38212429.71 6986385.132 6653924.857 7124160.829 6943059.592 2686962.384 16170347.08 5542420.379 6923321.759 19564821.52 17813645.72 10186461.98 8593060.73 17645681.12 32448675.39 46135482.85 19515842.09 21374074.46 12550945.54 27364684.63 7388530.01 9381266.125 7878342.405 8305057.282 7423288.925 6727744.906 22248637.18 10023842.85 5256040.633 5877349.506 5730933.251 15838027.33 14368733.78 6247383.51 5215864.579 15539812.39 7881004.555 4433453.89 5846863.745 5812613.33 9500443.177 23583246.67 11090656.57 5846805.332 5822993.569 6823048.396 6717012.216 41047369.63 51491008.91 9634663.589 9603960.273 5938295.208 6246237.125 9406969.694 30814296.34 16672730.2 8599949.593 5697517.937 19763243.12 11883219.81 7046103.431 12603696.49 7105488.34 8479710.387 7035889.101 8034427.344 16369830.14 11792590.88 8807611.092 6073925.643 8006385.532 7325390.875 7207581.281 7025906.109 19167765.25 11563687.71 8162932.21 8534074.467 7631189.864 7164488.606 8915618.117 15226435.03 9263499.749 14883796.71 9724393.737 9464790.021 6408903.768 8477266.939 13069009.71 11903518.41 31298355.76 11262841.47 11126804.26 9678709.292 8800356.018 49455565.59 27399618.72 7485234.342 7727942.479 5835184.987 6215872.713 12324818.01 8888335.14 12285526.69 6279445.277 7080068.84 6320554.368 8165129.783 9449965.675 26065350.18 21129073.31 6678211.95 21690615.86 7526691.182 14273932.56 12851014.33 10519722.54 8393922.201 9263428.337 6277562.958 6293576.231 10093410.53 12467875.51 56864088.47 28044163.2 6998523.233 11651174.4 16052245.89 45702357.79 10053069.65 15414755.17 13803999.77 6432602.224 9893554.969 9085843.667 10128852.91 8049400.013 9117534.582 7458170.848 8528558.403 7917798.968 8166295.793 7730545.321 27470264.27 33028811.31 6072989 6486414.243 4426534.655 3487911.741 11652360.76 2692499.137 5369771.377 4517837.724 8562910.42 5781053.737 4127792.985 16675985.05 36214079.09 10756908.25 6497223.418 16332690.27 11469826.85 14875805.26 11705244.04 12690755.02 22025860.06 4303287.198 4808108.567 12432657.17 51206150.95 8816092.764 10580433.32 25475237.91 17372577.28 8464831.964 19157900.93 11950318.02 7163904.516 22187524.32 9168417.145 11757190.38 9079567.152 12103866.69 6758662.854 8480977.739 8467313.085 6811603.931 6593585.188 34008153.26 13029460.21 89.0086_24.1 - - - - - 89.0086 24.1 4 89.0186_37.4 2942864.842 7184497.985 1362575.003 2700445.853 2003048.648 1979676.274 627124.4697 3823529.631 1615960.709 1957683.897 3850168.843 2169773.58 1657145.839 2030404.832 3411658.351 6633237.642 8210723.861 4063250.232 5153915.061 2024650.736 5323038.338 3082076.908 1766341.63 1458418.554 1363589.022 1783127.213 1225547.988 4440098.084 3131157.894 883205.5657 784384.731 1278486.74 3472939.027 2335591.723 910415.3914 1237007.062 3032321.575 2102964.922 956764.8553 1464553.781 1177003.15 1897875.463 5235714.54 2768104.355 1743792.958 1815106.256 0 1299084.467 7606786.847 8671921.93 2985083.175 2436348.262 2693071.103 1864518.914 1648022.474 6423294.133 4084784.718 2408551.024 1384649.539 4122783.044 2773442.446 1945591.082 2666706.914 558425.9981 2336286.943 1923860.524 837993.8893 2686682.681 1532274.98 2238962.48 519346.4002 1850889.248 616132.0481 1156122.586 535089.006 3854137.999 2615816.608 628665.8801 2481716.62 564982.8005 554963.7443 1785878.698 2282064.991 729827.5838 4533987.116 1401409.705 1175987.768 950344.2065 702786.235 2629686.556 1519840.811 6272678.358 2695365.165 2838520.803 1638787.977 1208857.335 9772118.6 5842104.894 915726.915 845745.6065 1121145.754 569098.4045 3015190.327 553483.0755 2064167.257 778529.3258 538475.2993 536363.2804 1501759.56 2666474.474 5289426.874 4907241.846 1732207.55 5085457.435 1068462.428 3361394.408 3326745.973 2246587.921 1251454.281 1895180.809 1009046.928 561997.6468 2105098.5 2841484.5 10867485.67 6172122.458 672321.6073 2420196.602 2850547.402 8847192.451 2437492.247 3231012.632 3481472.721 725118.1835 1200420.88 1354450.723 3227325.235 1643798.87 2344936.415 836602.9621 1882760.392 1717447.315 1806613.163 1344998.977 5516336.304 6317030.831 1375102.525 1799093.211 1021805.712 0 2139308.471 598906.6851 1235520.927 1206088.036 2685222.948 1009826.568 481149.3594 3951581.582 6722476.482 2956838.688 609567.3136 3769408.81 2463502.856 3653427.607 2498402.564 2658437.838 4768473.856 535146.6039 579163.6067 1857364.789 9086937.492 1028195.528 2066829.393 5808336.161 4634850.044 1876034.558 5232612.922 2589359.768 911555.2529 5317564.336 1624913.454 1254392.717 1378403.263 2904281.172 892064.0529 817339.0133 758900.628 1191381.228 0 6449312.032 2913539.326 89.0186_37.4 C05380;C16623 Nicotinurate;Nicotinuric acid;Nicotinylglycine;Isonicotinylglycine;Isonicotinuric acid M-2H;M-2H Multiple InChIKey=ZBSGKPYXQINNGF-UHFFFAOYSA-N;InChIKey=HKCLSDCBERVTCT-UHFFFAOYSA-N 89.0186 37.4 4;4 89.0239_24.3 720932473.1 2296196949 544048986.6 606547313.1 618024848.9 529594958.9 257272272 1091296147 452919626.9 579342943.3 1286841616 1119835997 708659380.4 629865174.4 1131637799 2056535900 2619260603 1292177194 1437309149 817481244.5 1875271207 735035018 701508286.9 565695619 767277354.3 531636583.6 427351685 1517380982 954083782.7 461182226.9 445335956.1 486271926.6 1253961072 1005854183 576635957.9 519004917.5 1030409190 675020587.4 461453915.6 393361679.4 496365156.4 668163849.4 1476400935 991183656.1 487548043.1 557661619.3 525740584.2 570876449.8 2471573213 3465925860 728571826.7 717661734.2 469338137.4 588214928.1 911508134.6 1844634327 1097367361 688852662.6 559436593.5 1230091738 1079433762 628994956.5 977436610.3 523713068.8 657966751.7 502938491.4 660742536 964794425.9 879106589.5 557752501.1 463508346.2 659707825.2 503349354.9 610416970.3 528312354.1 1238833120 873438339.2 687905031.1 622903998.5 587031703.9 630614947 671321495.9 1130915594 646086905 960060131.1 733603898.8 700782524.7 553248890 642608253.2 904154928.1 762309338.9 1810936475 794546195.2 854266383.1 779709949.5 678784184.9 2721559015 1723295029 610952584.5 635927070.7 525782649.3 466271347.9 791035620 656404633.4 897936077.1 417243693.1 549675039.6 514740416.8 657923440.6 769789645.4 1697732046 1338858578 579539803.3 1506657329 599887450.6 994724572.4 941204975.4 804429312 644147595.7 731897801.1 478210133 456309126.9 771459554.4 918989152.8 3384798839 1757603762 533246980.1 842939697.7 1166774288 2743099553 741261769.2 1125272789 968731409.7 468708033.9 817209170.8 630696460.6 789271669.8 645259760.4 746405459.5 618157716.3 608296342.5 708969643.6 615600958.9 636588359.2 1690126174 1980382188 573180090.4 572991939.1 285301940.6 334762674 913116376 202353572.3 452546441.2 379317421.8 709387155.4 586241235.4 300720752 1188720914 2209824282 790089898.2 568268056.4 1204096831 939431615.2 1256963826 1157996607 933881048.1 1448940507 295047305 319953349.3 845397285.7 2919278044 677052506.3 694904389.7 1444759714 1286729894 668183741.3 1472117954 847016176.2 550631081.9 1453272228 777618933.7 680248455.7 738738046.8 780977873.2 573554638.2 626018828.7 562394812.7 594096998.7 574189280.1 2051728073 978515795.2 89.0239_24.3 C02154;C02154;C02154;C02154;C02154;C02154;C02154;C02154 Glyceraldehyde;23-Dihydroxypropionaldehyde;23-Dihydroxypropanal;Glycerose;Aldotriose;(S)-Lactate;L-Lactate;L-Lactic acid;L-Glyceraldehyde;L-23-Dihydroxypropionaldehyde;L-23-Dihydroxypropanal;L-Glycerose;L-Aldotriose;Glycerone;Dihydroxyacetone;13-Dihydroxyacetone;13-Dihydroxy-2-propanone;13-Dihydroxypropan-2-one;D-Glyceraldehyde;3-Hydroxypropanoate;3-Hydroxypropanoic acid;3-Hydroxypropionate;3-Hydroxypropionic acid;Hydracrylic acid;Lactate;Lactic acid;2-Hydroxypropanoic acid;2-Hydroxypropionic acid;(R)-Lactate;D-Lactate;D-Lactic acid;D-2-Hydroxypropanoic acid;D-2-Hydroxypropionic acid M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=MNQZXJOMYWMBOU-UHFFFAOYSA-N;InChIKey=MNQZXJOMYWMBOU-UHFFFAOYSA-N;InChIKey=MNQZXJOMYWMBOU-UHFFFAOYSA-N;InChIKey=MNQZXJOMYWMBOU-UHFFFAOYSA-N;InChIKey=MNQZXJOMYWMBOU-UHFFFAOYSA-N;InChIKey=MNQZXJOMYWMBOU-UHFFFAOYSA-N;InChIKey=MNQZXJOMYWMBOU-UHFFFAOYSA-N;InChIKey=MNQZXJOMYWMBOU-UHFFFAOYSA-N 89.0239 24.3 1;1;1;1;1;1;1;1 89.0292_34.8 2726814.243 8266396.083 1028458.98 2718880.482 2049409.088 1206141.678 822481.1979 3497712.897 1502179.294 1963877.841 4148089.934 3047985.747 2048003.29 1852827.847 2841310.339 6226197.746 10105238.72 4079922.831 3972241.966 2468204.281 5938914.137 1442941.549 1907059.434 2426796.918 1604360.532 1778246.742 1532322.96 4813237.37 2770813.777 702122.181 979279.8271 960104.7206 3598194.932 2870413.233 1946085.236 1611402.271 4567039.7 1051343.057 0 1324018.709 0 1504495.059 3893357.367 1988207.224 2171339.337 2292912.273 1143880.311 896604.564 7457725.055 10072888.02 1354924.259 2236037.879 1526650.363 2231461.92 2052747.329 7402680.908 2277195.8 2169347.846 2164617.198 5065213.016 3336338.77 1978229.764 1875966.572 1035090.717 1620781.522 1333943.727 1732741.368 4280243.285 2420658.134 1833787.437 686481.0248 666770.805 773709.241 883442.7172 930262.5228 3925387.525 3459885.667 1655870.226 2075733.942 696024.3188 1092262.72 723406.051 2278029.082 1417371.646 3891910.424 1894242.926 1044251.056 629085.1875 703806.1968 2874510.445 1760923.14 5311479.733 1612793.097 2881740.495 1511296.258 1300926.705 9872883.961 5699518.036 1607509.561 1357191.086 787381.8319 773741.0668 2722302.606 1592218.094 2184689.432 384455.8544 735757.7358 574749.4372 847675.8058 2262703.04 5572507.291 4411137.496 1162733.322 5387939.256 1290163.382 3467581.58 3157159.875 2624375.401 959263.8962 1759195.535 1025167.254 1004455 2690415.044 2612522.696 12229587.79 5507253.697 858395.581 3096420.831 4247111.628 8629672.745 2348922.141 3103309.624 3640746.809 811464.4382 1257423.239 966548.3963 1735826.543 664498.2458 2498769.081 1439810.726 1550508.676 1788719.585 2348548.968 1234807.566 5285409.507 7333565.871 2287665.46 1679259.885 553382.8536 590857.3098 3488511.309 663714.0468 817889.6245 0 2790697.825 1098535.487 318133.6165 4093250.84 7194324.723 0 961831.8982 2634787.795 2355708.337 3187174.903 3376263.07 1820723.933 4153559.311 1200937.046 430825.1341 3222748.199 10246597.77 2314288.587 2017856.572 5281949.019 3213898.706 1679280.173 4190248.842 3166194.582 1250188.434 4572939.115 1157901.128 2232524.745 2142641.786 2528635.594 557789.9919 907756.698 619038.9935 1681704.807 2594153.161 6771958.34 2925087.407 89.0292_34.8 - - - - - 89.0292 34.8 4 89.0393_24.3 9111751.595 38533971.39 6849497.628 6582364.049 7255197.486 9128110.195 2716335.143 16819448.79 5700378.036 8409528.844 20737512.35 14036286.63 10396651.84 7902740.512 17221668.35 32256963.33 45931590.93 19881681.76 20461982.57 13165768.18 26134542.64 8411048.906 7936037.567 7246571.942 5979867.037 8379158.545 6199138.612 24085971.94 12116306.65 4938900.911 5954438.964 5848653.799 17387349.35 14095188.75 6210537.343 5333804.452 15920459.25 8403627.324 4868951.154 5481771.633 5696882.992 7806562.741 23410597.54 12899066.96 5944969.231 8960610.388 8028902.493 6455600.521 40777849.84 53965832.1 9966589.617 9911973.687 6222355.465 6144908.483 11276323.25 29480547.96 15068445.17 8633326.515 6740593.807 18091585.96 14575961.95 7952067.593 11789876.94 7225255.426 8273210.688 6895648.363 8616344.149 15258425.85 11431274.34 7441926.228 6116880.278 7254801.714 7960477.132 7063503.957 6996020.703 18735482.93 12149638.17 9599431.979 8584970.989 7756399.354 7353181.74 8293296.042 14205980.47 7973590.194 13534223.44 10212616.47 9690337.458 6857190.819 9711456.961 13815245.95 10359741.11 31490947.39 12679019.89 13543653.12 10141245.06 10149667.53 48527915.62 27501233.9 7977235.085 7814165.687 6436684.507 6219427.263 11798670.92 9338031.81 12534011.71 6386083.984 6628699.494 6758806.934 8049800.953 9495984.203 25932417.74 19914349.65 7513820.781 22793775.54 8021197.866 14626373.29 13996657.13 10517285.62 8191728.115 9261153.895 6283104.401 6535896.836 10814460.16 11801145.25 57114277.16 28184366.89 6333808.833 11507584.87 17065445.07 45207687.58 10712477.83 15249756.07 13431037.43 6134354.566 10491572.49 8904887.328 10761327.7 8306491.908 10666308.25 6966933.697 8697314.564 8154729.532 8122866.104 7386027.199 27356718.51 33263972.04 6803571.082 6980282.446 4797018.75 5301938.16 13229612.21 4282891.548 5223977.203 4938391.366 8420051.044 7131713.152 5082040.318 17626353.62 36224509.96 10156963.78 7027336.442 15401364.73 9733803.184 14117191.86 12730320.74 11585332.25 21455489.28 3827857.725 4333638.086 11645909.04 50616850.75 9642641.932 9784001.434 26977039.89 20919203.14 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733825.9856 0 924066.159 0 0 0 996284.1256 0 0 849752.776 1264986.781 797783.1249 428992.2454 630066.5185 544597.195 1383286.914 1020536.021 598390.753 3105923.743 422586.1626 944323.365 745987.6314 1243167.858 817693.3763 1225322.168 1264317.431 1356430.325 1351653.531 902734.978 860665.0388 1683902.214 443459.2751 668891.0339 1053155.404 863620.6056 2345183.143 547719.6124 1334975.063 2513151.851 1257617.594 749854.6645 522289.4123 1021676.937 644589.3274 1025463.102 879431.6949 1813554.753 0 0 0 0 0 90.5013_248.6 - - - - - 90.5013 248.6 4 91.0032_120.6 20014532.9 1293065.353 391232.8512 292010.1809 273497.8894 261202.1206 417724.8703 181282.1507 278029.3729 340449.5136 327385.5022 357032.5462 293470.8333 310252.1973 295251.1493 476264.7155 404726.9694 442653.9603 285049.3322 279264.0831 252222.5693 297228.0466 378598.169 344936.0809 266158.2666 319446.4131 335970.3351 398948.9147 317178.0463 528785.7861 561845.2967 325502.9095 416100.8862 356702.966 438702.3044 320762.0113 331080.6884 347349.8907 329262.0673 360879.9808 302447.6624 414470.4854 547091.1908 565991.784 562912.203 543694.8628 302491.8008 300290.1279 333400.7768 385220.52 204456.2423 462242.1609 450779.7873 0 217814.9788 367936.9501 561418.0966 316413.5155 444255.7778 435907.2721 292111.8532 468504.4209 339646.1619 18656007.33 4687384.681 1145377.716 747118.4485 503025.0587 485541.918 254526.8439 497738.2823 411418.0167 482192.8983 323816.8343 276448.629 498282.3902 376154.4049 468756.3064 437431.9718 515619.3315 579424.5601 525035.6202 581350.1628 0 510524.1995 530475.4654 374730.4594 444638.3619 440254.8503 480749.9293 426531.4965 511539.6678 503891.1571 359884.7181 396403.5297 206929.2996 322665.5592 1137034.183 1457462.044 681969.4404 892678.897 967889.1852 1212822.256 1651428.931 749209.2925 949909.3848 607053.3128 1625593.724 0 1486900.937 1744959.719 1455965.776 1706348.282 1423443.025 1776818.633 2120378.934 0 931991.0509 1431649.668 1082263.23 987358.2286 1420714.795 714666.9314 791910.8793 715938.4078 494945.6223 1051958.538 1684313.455 2026123.72 2158842.851 1813454.364 1829367.137 1624826.273 1908398.001 1101714.711 1149576.842 1262822.539 1109892.377 673247.3581 522566.8667 589904.187 1376177.119 0 1169116.132 1574321.965 0 0 959142.7131 994880.7984 504036.3589 1059292.453 1463739.993 0 1247697.706 1111072.69 414343.1027 1235090.413 949448.4391 890557.2215 1211789.843 1179541.125 0 2007587.065 985812.9126 0 1454980.387 785379.3977 885093.9723 2058157.416 1204773.58 1697627.644 2643720.515 1360466.354 2317273.055 1690494.324 1314157.409 1131780.138 484925.7094 0 1193209.97 176273.5729 872427.7051 449251.0671 2043102.653 2090452.6 1412058.942 2513367.424 0 1000728.28 0 1923001.419 91.0032_120.6 C00058 Formate;Methanoic acid;Formic acid 2M-H Unique InChIKey=BDAGIHXWWSANSR-UHFFFAOYSA-N 91.0032 120.6 4 91.0215_211.9 644368.9692 400964.2711 966818.454 622382.2916 1211265.178 1117693.48 4517201.848 526747.5764 677370.6225 641712.7415 904090.881 3170440.311 537533.2612 710249.9674 3365866.728 809162.6701 4102717.034 753944.4473 704172.4078 937880.4774 415083.5382 938320.1268 769339.3889 1929469.902 1533163.974 1155053.462 672264.9196 850690.4567 789410.6015 927411.5325 657125.7139 786739.0477 802867.2392 604876.8525 998835.1784 1520046.615 1300435.875 480626.4601 700673.8443 754174.0386 1057107.507 643956.3659 670678.5154 1037564.896 1240752.942 649417.8754 731425.262 913502.9244 928921.0055 316181.1328 168929.8228 257405.875 805686.9972 1115268.459 580680.8874 913958.536 1104898.194 706639.9715 836964.209 1484274.707 1731798.977 1279452.389 2910832.666 1023004.163 421330.5986 1239702.563 4444922.367 604116.3553 1241250.236 807268.9618 1291358.728 1027431.849 839039.3715 762533.1993 1133377.088 1322630.392 1047206.156 1543016.177 582067.691 815679.5474 888096.414 854071.3139 404942.1101 1533302.5 644951.4176 1073589.716 1275698.942 729767.8211 2227532.85 955980.1978 1901385.389 1633926.448 751593.5883 1043117.859 737830.9494 818556.5345 805515.0335 0 0 0 0 593945.3987 1451209.716 576803.6778 1378631.51 2508924.063 2277092.549 783546.8777 1659736.889 1608570.67 0 1232572.336 1081250.534 910220.0474 1762900.04 700762.4005 1421562.633 2629917.4 273125.529 2217571.154 708560.2777 3123666.883 1125421.878 1758791.422 465194.5192 1277302.827 347882.7434 2003039.314 2551411.81 948970.5034 1305980.024 301946.8234 768977.662 1919643.963 513001.8559 384871.0873 1261104.512 511300.4001 1886070.539 703832.78 1240960.458 540307.9741 3027121.12 2501516.603 736682.0232 244633.7974 432360.5414 151541.584 976417.8363 321771.0765 309085.9376 1275392.242 1883492.895 1267456.574 237633.6071 745997.6695 812612.0938 488292.0526 2527870.59 1321160.166 563608.1215 720997.4834 888347.5385 563504.7169 1292809.119 1420916.562 1122000.883 1172271.627 1465411.85 743170.9708 1114508.312 1262343.92 741308.9975 5380572.494 2616402.869 926012.5971 1392607.43 1493987.669 387638.6388 3184078.552 1010039.292 1997649.702 1390022.085 1004024.555 369066.3482 1368721.664 2043341.167 1466463.168 1017666.819 601712.1314 278617.7452 91.0215_211.9 - - - - - 91.0215 211.9 4 91.0215_286.6 858584.7836 731796.3948 799384.1115 874970.2642 870770.9104 961611.1231 2483876.297 429233.2208 638861.287 596071.1709 798811.8117 3335465.503 601514.9591 822557.9994 3566530.031 714612.9366 2442221.917 715564.8648 806461.5261 984054.5617 553278.0224 826003.6948 787115.0613 1741158.89 1362666.557 1206326.875 665323.7706 778966.1736 550195.0441 743710.7754 1222038.704 896818.427 772572.09 779205.0304 811146.0577 614737.4537 1093068.648 817041.4345 772754.0317 894443.1551 906026.5418 606704.029 1204652.545 753668.35 600403.9486 620401.438 1040669.213 1149056.3 1221229.297 406660.1613 296702.6972 1216754.903 108124.935 0 350242.6067 1113082.778 588797.1396 740898.7307 937880.9305 1056580.086 362626.5326 809404.702 2288241.882 0 522430.0402 684389.9966 1767101.933 1160298.35 554349.9856 626346.317 801179.3276 650254.2809 1009742.964 802732.6737 1780023.049 2463943.019 1235412.084 1026886.897 872823.2998 1025459.334 1124393.698 734647.7207 1961013.968 1399529.588 1575329.595 1064556.64 1641602.219 820244.0701 1586831.387 1535463.306 1537280.304 945135.7382 571569.7177 1305820.74 2661431.65 2147835.427 1370321.956 1475206.187 0 1159631.64 516147.9088 1093078.105 1097056.946 1617626.943 1680093.478 1520591.782 1189498.835 1670597.419 1202789.061 1395820.373 305754.33 1018059.466 1919953.262 795874.918 0 1283469.897 1393735.739 1407849.521 1067478.269 1523460.851 1581876.057 2298986.754 478253.9947 744960.5982 1184205.412 776216.5907 1296343.024 1051597.136 1983909.274 988709.4741 1187649.503 1280317.201 744934.9969 0 1430144.491 1100087.102 1917405.216 2122948.36 930965.0793 860046.6711 284928.412 489904.5884 1123838.756 1543528.223 2149181.9 781775.8452 828939.6502 976849.3435 608318.5087 888067.0759 783926.6686 1280178.475 1600747.197 594779.9762 629046.2739 770348.8898 690854.3498 717039.4503 1469671.547 1310841.534 524204.7826 478197.8553 906001.5061 677755.2585 537663.6329 1461740.497 980491.8287 1692897.819 1703573.444 575479.9487 620559.2329 694437.9653 532706.0949 4339160.151 1976126.237 1437133.579 1215226.225 391405.2629 518473.9115 1986964.496 622514.7162 1968810.94 815161.4767 881017.5843 631140.9035 430861.3066 495086.9032 1671543.003 1354279.01 1542387.455 1222513.277 91.0215_286.6 - - - - - 91.0215 286.6 4 91.0281_25.6 3217950.565 13419389.38 2229709.532 2442474.676 2178206.527 2955573.448 1491147.953 5442214.698 2112119.366 2712147.805 6323278.495 5272615.859 3701700.667 3141670.17 5399029.63 11248745.03 16226242.64 6664434.99 6929815.243 4593701.825 8006006.961 2822531.835 3437065.448 2861403.147 2994641.458 2946742.277 2457322.711 6979009.005 3725877.672 1683648.28 2659741.196 2277005.604 5424114.475 4660908.051 2614409.085 2419793.792 5354214.989 3540756.273 2015624.388 2048605.025 2165021.353 3438457.773 7075126.926 4085851.582 2343431.692 1681865.886 3028787.157 2516314.19 14660627.72 17682538.95 3021144.535 2977289.23 2230604.63 2874922.643 3473675.046 10632390.6 5003607.824 3515037.143 3118857.647 6429568.646 4561624.277 2693978.235 3977839.364 3296309.475 4199383.841 2386102.709 2705123.503 5256976.694 3999182.173 1918423.402 1709138.94 4424269.261 3147036.176 2591600.659 3400084.742 6268300.147 4161024.253 2833626.475 4062226.612 2186734.491 2390005.695 2844719.549 4882463.058 2869759.866 4628115.694 4158147.559 4017470.28 1769819.831 3473760.204 3874948.093 4787407.427 8596556.277 4562747.264 3673819.026 3507560.814 3347073.572 17008488.14 9183425.353 2880137.382 3197893.211 2589920.294 2397800.652 3980534.648 2974778.603 4576263.776 2705781.424 3137970 2895713.386 2878068.374 3657649.245 8153670.394 6770791.822 2549455.717 7444073.926 2777203.612 4546654.501 4773695.701 3445490.569 2848178.556 3322588.663 2675342.209 2305875.924 3895118.832 3557375.301 20075881.5 8928091.197 2810768.193 3549905.07 5435302.218 16025503.57 3636569.862 4594367.975 4461766.738 2559960.595 3643803.258 3100526.602 3871798.66 3088721.924 3581590.975 2794127.19 2571834.646 3100263.592 3229259.44 3026908.603 9224199.696 11324562.63 2678657.123 2480181.16 1410955.135 1476487.772 4552399.94 1575340.89 2281378.719 2457895.449 3303129.371 2771991.24 1881656.179 5280113.354 12280572.96 3524508.039 3249111.927 5039836.581 3639299.552 5033279.56 4577781.528 4200782.696 6913685.664 2120368.043 1205433.242 4108972.678 18309523.85 3144919.208 3181653.559 8816853.861 6462286.781 2810916.383 6550830.005 3989861.402 2496553.106 7142287.642 3920097.49 4026411.099 3455393.85 3823074.341 1884250.623 2931454.381 3123695.76 2560728.115 2481827.688 10909183.32 4485644.225 91.0281_25.6 C05670;C05714 3-Aminopropiononitrile;beta-Aminopropionitrile;alpha-Aminopropiononitrile M+Na-2H;M+Na-2H Multiple InChIKey=AGSPXMVUFBBBMO-UHFFFAOYSA-N;NA 91.0281 25.6 4;4 91.0306_40.4 906350.2374 952744.8163 1395736.922 1379629.986 2037880.61 2598571.63 1748373.782 2401772.612 1827600.955 3034719.208 1389858.478 2657241.766 2252013.021 1205471.586 1141771.819 684174.4525 1548515.599 2312193.144 656557.0484 647050.8921 719406.2228 1666471.325 2693563.423 1243888.404 3825499.646 2755513.908 1468058.407 729741.8928 1342110.075 1874246.703 923564.2804 621987.3452 1466116.145 1248331.973 660205.2462 1735706.627 1045969.216 2567967.205 1466552.575 2820195.198 3862644.582 1968299.727 1360733.757 707422.8073 2867416.025 2615975.09 2774356.696 2201203.968 2049020.409 241578.449 1769578.301 2938562.211 2986280.702 2173114.603 1554033 263961.8662 416492.6054 238944.5071 734782.9472 296106.6426 1384476.094 1054241.103 179949.2346 1058164.665 1903435.15 1439383.382 1027777.97 2149037.347 1484487.33 1748950.103 2003302.636 3244349.757 1784924.304 1969784.279 2723828.846 2598572.858 2507441.395 984154.7788 2115373.967 1600513.391 2087970.731 1138661.451 2990377.273 2212710.554 2460434.979 1058804.227 1905586.319 2465761.381 2475492.845 2732658.053 2559148.644 1912438.639 2198395.611 3202214.638 2002719.047 1708878.059 2001991.071 1957019.089 3065614.233 2346627.327 1754860.016 1402335.886 2180998.275 1899162.609 2196135.363 2252816.44 1942106.734 2044712.367 2076266.568 1230368.648 2141910.658 0 2603114.218 1953442.647 724908.4559 2097501.245 0 2341840.734 1747395.529 1939945.156 1556891.903 1872843.332 2881469.189 2569312.702 2995308.002 2224353.338 2265890.53 1442528.087 2656973.309 2214712.543 3054273.976 1697417.117 1832022.449 2364094.069 0 2250610.672 1820604.008 3566847.206 1708996.647 2636565.039 2686477.73 2108729.137 1762843.274 2520124.25 1862646.185 1878134.321 1836386.446 1391812.262 2204432.791 1083153.363 1724834.834 2348461.354 1961225.889 2795994.128 2008769.582 3923440.688 2643401.149 3100125.925 2935055.647 2591020.985 3861197.232 1763460.857 2120450.865 1736331.474 2065905.668 2040903.032 1019987.944 0 2118380.466 1291800.634 1783192.138 1787697.207 1950710.269 2447928.653 1342867.835 990803.1518 1988063.783 1582772.645 2993079.202 1751587.846 1920004.644 2528045.377 3778529.171 1433646.826 3054608.746 1927306.124 1576943.236 2058263.576 1782744.069 2053347.822 2183261.044 91.0306_40.4 C19245;C20319 Glu-P-2;2-Aminodipyrido12-a:32-dimidazole;Hydronitroxide radical M-2H;M-2H Multiple InChIKey=BUXVIXBGMQXWGT-UHFFFAOYSA-N;NA 91.0306 40.4 4;4 91.0548_40.1 107098.3325 0 0 1213107.207 0 0 656077.5845 0 0 0 0 0 0 0 0 0 170018.2082 473602.6649 1779884.03 0 0 920831.2107 0 328564.0354 0 0 0 1076664.842 0 0 0 219284.3505 0 342808.2289 142160.9986 639082.694 0 0 0 0 0 0 0 0 0 0 0 0 729698.8931 0 0 0 0 0 0 215302.1927 0 0 1090243.063 188392.3552 0 0 0 0 0 0 0 0 1201006.348 0 0 0 0 0 0 362371.807 341426.8483 0 131271.9847 0 0 0 495723.7869 1374541.916 0 1016208.39 0 0 1564687.856 0 489645.6231 0 0 0 0 0 0 0 0 0 0 0 0 861373.2247 295443.8289 391555.777 501476.4124 276757.9887 0 0 847802.2735 0 382936.4126 1207070.92 364469.1782 0 0 973236.617 0 0 0 0 0 0 405683.5905 0 356293.9818 245720.1377 659486.1518 655661.3327 973464.0923 1564681.154 506380.6954 289137.6513 384524.5655 183919.3887 299528.8184 83652.88671 0 0 0 0 1144881.307 0 0 0 0 0 0 0 649939.6496 0 0 0 0 0 0 0 0 1313479.284 0 343508.1762 371339.503 526418.9294 0 480235.54 330828.9533 0 0 896997.4443 0 0 0 0 1151678.99 449729.6311 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 91.0548_40.1 C01455 Toluene;Methylbenzene;Toluol M-H Unique InChIKey=YXFVVABEGXRONW-UHFFFAOYSA-N 91.0548 40.1 3 91.9662_20 843523.1034 0 0 0 1787148.01 379110.9387 59304.68193 46253.39774 47542.20231 48664.30446 54744.39644 0 410302.2609 50337.82358 42502.37674 39869.56095 484863.4914 57948.76339 56616.44299 375224.3908 358938.4301 48826.89345 55697.19821 80780.93334 407039.2234 1485213.552 29432.04085 285930.7796 52641.13147 498338.8926 52002.89933 37340.01407 32432.46795 82950.01329 67736.36055 572220.5401 191271.7318 47564.28497 59766.46929 175637.2096 66972.77685 370198.6375 52223.94242 460549.6184 381442.6077 32082.17637 0 0 0 300593.4726 2438005.735 0 83290.53658 1301159.298 112677.0416 114143.7979 103958.2078 99217.56274 110868.8389 87605.17653 99371.33847 112750.8967 107577.8243 129815.7205 130718.7515 115423.9541 121579.2645 91722.15581 124051.0933 110308.6814 113814.1256 116270.2557 96418.91594 93204.96765 108789.1203 124168.1198 122726.6954 106806.4482 136470.1776 133454.9604 126914.3187 129174.5721 124000.0725 142918.4111 122694.5844 96565.5559 124772.1622 137767.8164 114812.0623 106539.2138 126450.1372 96837.78531 1586354.751 111335.1611 1092187.723 1363569.407 759381.7367 980639.5598 67831.48844 19101.85068 93475.24219 116096.0037 268338.1975 167002.2932 82663.12011 162042.2025 174512.9575 204529.4707 184575.4116 58198.58869 1669700.605 121797.8583 171977.5839 137211.3491 141279.499 157262.0808 177222.2201 135670.0608 140171.717 150492.5725 154820.3397 119101.9718 149694.2642 147128.4904 119494.742 123026.0249 142750.8669 139978.98 1072259.572 525007.3843 178813.3646 159571.8852 196691.7006 189052.7476 171715.5345 188030.6941 143961.4014 153588.5251 171916.1756 183868.9118 95707.83018 102336.2818 655610.7418 0 1214740.273 858709.357 550555.7018 0 96815.49898 79070.7936 237263.719 81770.68421 121429.8761 118210.2229 86387.45224 94145.25774 128314.3726 105273.2096 94777.32864 108182.892 131297.28 91032.97119 1000410.488 106767.3587 124087.9881 104716.1606 97884.2244 77383.9235 100958.7754 91056.33131 915187.385 82363.2226 94466.01014 64167.48724 94635.82023 973569.7118 99138.03383 87571.18132 128929.8219 78271.608 140718.1463 138735.2316 110773.619 89114.29684 119723.2398 185419.5299 70099.60964 598734.1492 1642607.099 1570035.971 100439.9112 91.9662_20 - - - - - 91.9662 20 4 92.034_25.4 18443144.04 16846450.87 21201327.9 19625828.21 64558575.34 63962255.16 28567128.06 25916077.08 20741282.39 33013547.45 29144649.01 25001612.41 25020208.09 34386841.37 23789342.14 26629020.77 24389394.53 25375108.66 27837623.4 26516923.48 31400179.32 34870106.03 46098312.53 39247874.56 63444539.11 61787255.54 25525565.73 26184126.25 26242521.44 28360150.8 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509866.6825 587245.6649 570071.9593 555185.7489 0 0 0 0 0 0 589700.1328 457812.4178 297102.7094 136823.9721 328376.2506 221384.4715 536149.093 554305.1904 343537.2905 725840.9702 685047.6988 485419.9869 170887.1562 260878.1156 468535.8618 401661.4839 645535.1917 0 399213.4528 496000.9994 355311.946 315361.4342 579055.9773 599341.6731 336610.1011 647784.682 530871.615 610275.807 311774.9104 657416.3112 528470.2618 439742.0031 375848.9351 374713.3198 644342.9875 475173.3926 739751.6184 730573.6598 244245.1238 722924.8815 666553.9861 686424.3766 219412.1711 0 0 0 0 0 451760.0227 412544.0584 416469.7582 180079.0875 452098.3428 307303.9278 387889.0423 372217.8834 610610.7895 437990.4107 297602.232 485330.8366 418731.5426 635409.5052 639527.0241 606254.6504 502834.8237 638327.3308 686515.9465 631949.8402 674130.596 510687.8712 526376.4981 347017.4023 477794.5214 624606.3328 618021.5325 498184.3641 292267.2222 359167.2635 674672.7651 707712.7807 609884.7114 494246.4696 679943.8353 663298.42 575636.4333 477778.3717 264158.8031 528272.9363 535428.2501 475864.4653 251176.5723 0 0 0 0 0 494287.833 228346.726 531871.8112 0 511168.0741 430679.6575 409307.2107 588039.4838 287908.3382 440191.6175 576441.6224 576966.5447 542739.9026 457801.9569 564248.7504 431687.4821 549458.1861 82358.73927 595715.3647 549737.2254 595398.573 555034.3777 590715.6356 605547.2352 450300.0652 322832.9069 498867.0334 581149.1808 658307.837 623012.9665 546715.3931 687420.5079 578430.3524 670800.2658 628046.8369 610681.3956 610892.1524 569028.3667 617821.3568 0 663865.809 0 0 93.0008_208.1 C11142 Dimethyl sulfone;Sulfonylbismethane M-H Unique InChIKey=HHVIBTZHLRERCL-UHFFFAOYSA-N 93.0008 208.1 3 93.034_180.8 1493174.597 561153.1066 814828.0631 846614.7543 1398875.738 630009.5163 871329.8672 700152.8171 948240.0969 567831.5073 602486.794 741291.1803 565644.4386 846636.1135 722081.1177 667542.9539 991378.3548 1055764.511 608174.2406 670590.5732 860663.4809 1588245.478 960642.1985 793098.4591 738978.7669 897604.7631 244553.1316 689328.2042 909840.4878 443585.3766 521872.1499 657964.4811 1625212.335 583978.4933 613702.6174 392389.6451 696414.1156 1020870.338 1242507.071 486546.5781 806858.2745 559822.3729 1032294.133 687940.9809 934505.5752 769029.7428 793615.8574 765782.5838 809699.3279 486523.7454 1013955.308 916197.7276 1149913.418 964902.4755 1123953.121 552727.1298 1274852.738 1238425.991 1143342.618 570620.7444 798933.2592 548317.5363 879927.3975 1211526.243 1410458.988 808847.3697 1168803.134 822568.6926 1093047.886 426078.5455 846519.4792 1070149.22 720755.5831 982381.9138 1071725.357 1045527.443 1287631.464 464919.5386 796791.8793 1110212.915 474653.9419 503841.101 814137.8748 378903.0399 632525.0033 523206.993 715454.6922 654624.8999 601775.2412 613945.6058 292091.2345 674453.7505 530612.4411 567274.6023 711650.9419 749544.6167 751782.9315 1025871.861 898347.8652 943622.5144 996585.1291 721413.1796 824384.9233 852929.219 647178.1145 1181075.396 637443.612 897529.1729 1083527.149 1224839.238 1133797.95 1205519.65 891843.2294 1465226.251 731217.358 1323988.289 418123.1189 630730.3355 490787.3787 292500.8895 753107.9888 1016029.747 572356.9974 349561.6105 829536.6846 1045695.052 754249.1258 1245268.223 1026527.201 929322.3027 593182.9412 898154.708 615066.0238 570806.7078 333740.5279 885967.6126 1117701.648 410759.7272 652553.2259 927129.059 748206.6738 405901.9597 866357.7074 1089256.06 840264.0692 822897.4499 1045941.36 1107454.439 1482139.935 1410723.331 823169.5509 1357092.456 806731.6342 621489.5377 778705.6249 1159132.612 895686.0616 631575.9183 949398.646 923919.9148 411466.8119 539969.8942 520743.1403 830212.0491 550562.7951 771404.1151 679743.3534 578196.9155 784721.9929 1143349.959 962043.4108 893347.024 713019.802 1017353.3 674391.7688 559670.2466 848566.1757 370345.8414 459302.6487 268461.4587 835774.6509 228099.6739 1045917.165 945135.4654 525121.7456 714242.67 425591.4731 816654.9921 1055416.505 844587.3923 1238536.928 93.034_180.8 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 93.034 180.8 3;3;3 93.7606_46 0 0 0 0 0 0 663995.1117 0 739663.03 641601.7147 0 0 0 0 0 621791.1568 0 0 0 0 0 653256.1194 551527.4209 0 0 0 777164.5549 0 0 0 980975.6947 0 537576.8407 0 439629.2352 701366.3002 767670.4472 646808.2903 778409.4394 0 559673.4453 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1080181.306 0 0 520071.5593 1157452.014 1562374.404 1056931.318 0 1113638.136 0 1019592.245 763365.9001 0 741389.6353 0 0 0 210894.6413 943744.916 933305.3374 0 0 156829.9047 0 0 0 739287.3042 0 0 336186.0907 0 980271.3366 975139.58 0 0 0 0 0 0 0 0 0 0 0 0 1209130.588 0 1203712.377 870824.5623 377454.061 1331671.811 0 474881.8608 0 0 1300488.425 0 1194357.781 801044.4645 0 0 361735.0948 0 0 0 475832.9149 0 0 0 1037018.468 836774.0284 690602.6083 0 1184371.014 810306.7523 1086488.666 1199041.723 0 1132851.155 0 1062752.174 386810.755 965929.9719 0 0 0 0 0 0 0 0 0 0 0 0 737868.1842 0 0 847097.473 0 768780.2536 0 901079.3406 0 585963.4191 0 583867.4257 768294.7658 0 328731.1543 0 0 764790.4927 0 953963.9327 797265.6139 0 0 0 0 467727.0532 653282.3312 270452.1717 693290.5446 753441.3931 751968.5033 821517.0092 997483.7198 0 0 0 0 0 0 93.7606_46 - - - - - 93.7606 46 4 93.9449_247.3 948454.8486 410077.9863 54672.58667 108194.9148 148552.9517 175533.0468 1066112.174 1087250.183 1102062.346 1132139.969 1117242.915 1082667.661 1201474.882 1031035.288 1272613.233 1047373.876 1066887.165 1076228.085 1285256.802 1292712.64 1110786.685 1093249.054 1304480.485 1257680.435 215950.386 291769.1485 1344922.601 1225690.923 1156006.289 973977.5701 1379181.034 1350748.034 1393119.098 1399107.003 1118057.712 653684.7999 1371280.835 1399016.018 1405239.101 1402978.71 1035431.374 1119949.698 1010705.983 868666.4897 184565.2697 175606.9715 0 0 233507.9192 385630.4292 269550.5866 238481.642 259488.012 234847.1383 1150537.161 1162493.102 915621.0941 1030339.789 1065835.368 1113037.434 1061483.105 793277.8043 793102.7222 1683768.395 1221825.416 1168384.306 1140165.094 1282501.059 1014952.704 1178518.54 1230067.833 980101.6752 313291.2943 307883.8903 1013695.366 1164640.957 961378.7325 1211725.268 1009496.106 895034.6114 1152495.989 1173699.52 904520.8093 1064843.752 968032.241 1154643.069 964086.308 950678.9675 887615.3122 805364.2819 1061000.08 1104208.181 272958.4906 275915.5194 2468486.135 436879.1391 328491.6773 676002.9148 1166755.648 297058.7102 330546.5056 378345.1165 978779.7351 1067634.641 1120555.992 1007531.176 947038.9586 1158017.85 985286.4337 1000653.641 917430.5727 828278.8632 841420.7177 889043.207 925169.785 1003634.526 984231.7319 884247.6944 903102.5168 945871.3496 358148.2537 384283.2227 1032936.305 997193.4082 971606.7489 905913.7027 904486.4748 951858.4724 1104354.827 1033727.669 1005075.952 962247.2848 976895.8079 1041334.706 1037916.39 880529.8706 1031619.28 1029104.898 1000715.504 1002866.487 305742.0834 309769.8948 1420300.207 2593087.333 592800.4669 565736.351 950432.8067 1646896.971 504049.4652 481389.531 924116.4083 913754.5723 827319.3423 922305.901 926655.3105 937074.0725 895421.0184 1004903.28 903012.3668 929774.3408 843437.9551 807974.5746 900199.4433 937018.4402 832788.3837 950469.5498 938975.1441 510913.4538 508526.6995 891347.7003 849736.3057 838764.0671 915526.2665 853977.0381 937565.4479 1028558.126 858134.1928 925928.4682 1334956.543 929873.9614 892348.8226 931339.5486 929681.1891 1079362.82 998575.4312 459202.6005 466333.8829 1389540.481 1281583.32 577790.1847 2231341.783 93.9449_247.3 - - - - - 93.9449 247.3 4 94.0293_177.2 782273.547 774668.1724 423732.1141 376769.3898 421331.0682 720938.2736 399663.7952 585703.6974 423470.3506 254490.8694 422187.8332 215290.3922 428504.1927 473924.802 314905.0199 186439.7841 691518.0359 258737.1004 385255.6636 297994.3549 169369.4619 687432.545 156197.7451 318049.895 460613.8493 440144.3145 495654.267 359388.1074 344229.9584 709912.0274 295762.2486 395146.3636 386765.5997 350196.6811 322008.2171 481106.5901 367238.2279 431547.8897 516367.6193 325931.8849 392457.2541 553874.6785 334776.1497 475946.198 291051.1244 488723.7224 356413.7191 283558.6855 596544.2957 581085.6448 606850.0228 600803.46 523968.5023 613664.867 466459.1011 560423.8762 533572.669 642151.6758 385567.4488 439365.6547 264750.4923 431645.1736 350570.056 500746.0121 430042.3685 581515.2459 553794.4456 461110.3559 282577.8027 291558.5121 373403.5347 594051.2862 237837.5889 235708.0921 371661.4258 558492.1323 487521.8957 245350.2508 455684.0033 229198.807 370254.75 344437.1183 518841.8638 357362.4947 421665.6335 340198.9067 523040.1352 254433.2461 420784.0258 331097.4025 329769.633 308617.8658 246973.5131 546424.984 328794.1819 451682.5107 466848.1125 372856.1913 363992.1389 499312.1168 416633.5636 462160.0375 157343.3248 547947.1817 356289.7496 296551.4954 351132.2974 148862.4664 428207.9117 282166.0508 419558.6745 503630.3174 170366.6372 251112.9863 346270.4521 508477.0615 303623.0302 463693.9463 136023.7667 542568.1188 449254.1373 594090.5414 502555.864 262945.1881 588577.8325 537585.0859 618947.9433 824704.6514 444730.9373 340197.487 510110.261 418805.5 549797.4616 499055.0182 350623.008 313410.1462 337702.0065 591788.7344 364789.4845 411804.941 223418.8158 411900.8339 732271.45 572019.319 360871.0894 375847.5636 466680.7206 445701.6932 576670.1604 254990.8539 540533.6436 479416.9773 424838.4379 543474.1872 174561.2132 295737.6268 419750.1231 653115.3128 484089.7769 542466.8373 92737.9831 484162.3008 356075.1605 551934.5295 361776.6015 313293.727 178170.773 305067.2575 451638.3378 574107.5393 426299.8938 351789.5984 592471.3824 374645.9295 399258.8021 619798.9101 383526.1118 204692.8864 399486.0214 339968.5398 551519.6796 588320.2224 362512.4859 626930.8679 514542.152 485550.9001 121633.091 454543.2849 352708.7886 427128.9281 604362.3035 94.0293_177.2 C02502 2-Hydroxypyridine;2-Pyridone;2-Pyridinol M-H Unique InChIKey=UBQKCCHYAOITMY-UHFFFAOYSA-N 94.0293 177.2 3 94.1131_219.6 321663.8659 410609.084 416683.6958 464765.9116 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1732007.65 1701294.455 1316727.917 536643.0926 1578514.691 1595984.49 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 804639.8568 1234889.025 573389.6929 834862.3734 1276450.985 1321475.041 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 0 0 0 0 0 0 0 0 0 0 0 0 0 872706.2564 408405.7623 330091.2341 659554.0113 805533.2479 834369.6041 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2092302.414 0 0 0 0 0 0 0 0 0 0 0 0 0 0 910332.9921 671240.0834 94.1131_219.6 - - - - - 94.1131 219.6 4 94.2462_242.7 3224284.68 0 0 0 0 0 807144.0128 512902.726 350174.6124 357198.0037 336434.2662 358954.6681 575154.7434 359341.2768 816894.1535 403056.5652 324466.9157 459794.5092 310754.7782 760880.7296 341872.0273 354345.3541 564531.3184 468557.0458 350884.5828 279940.4023 423276.0218 385908.3019 164538.3004 366875.6924 630608.1488 497313.3688 446137.3046 658647.672 439136.4803 279470.0581 741427.9578 465750.421 1533522.96 338048.9959 386558.5884 292210.0321 331292.2517 231918.3762 316915.5749 513427.7062 0 0 0 0 0 0 0 0 328780.2109 421849.7503 287755.9068 429919.019 296224.7986 314560.6899 1766045.469 516715.4156 687374.8882 423340.2551 536483.347 505420.5029 393138.1025 495652.0909 302426.1789 390565.1991 286736.0999 237802.789 1045330.352 420360.6212 695163.7558 311947.4345 596029.7121 454213.7195 263140.6824 310798.776 630689.3934 393499.437 261523.8481 454291.2139 493207.122 561572.7083 959829.8071 323723.8208 550984.874 396026.4857 864979.9616 478055.8349 570733.0879 610862.3096 0 0 0 0 0 0 0 0 0 384406.7041 674437.0811 427966.1348 631855.7638 1428209.846 524835.0614 400487.3896 389385.026 235577.0369 475125.1535 323691.4536 438528.3421 426892.6356 1099293.125 546616.2756 1131110.29 258655.7708 0 0 1069348.521 507141.2655 521047.6995 274685.493 661153.9252 314368.7167 261577.5745 296658.569 541551.834 460202.9968 331732.7502 850782.0126 422320.1122 270695.9132 286752.616 433563.3743 291811.8795 458146.2061 0 0 0 0 0 0 0 0 0 0 457452.5904 587028.0007 1048364.103 940497.9419 822664.4262 460669.5778 1329393.498 202267.4068 700369.6186 299698.7794 606837.9017 408938.8229 760839.5213 220390.8091 370237.5923 700422.0857 182700.7623 0 495261.4831 316647.6345 256749.7025 2039318.042 0 476750.5399 722993.6632 265448.5063 361304.674 151788.1111 443589.1575 94868.48096 210069.898 706916.4771 670284.1189 494929.9866 795881.5704 0 0 0 0 0 0 94.2462_242.7 - - - - - 94.2462 242.7 4 94.9076_24.9 11952474.81 6660588.219 7137050.914 7195242.211 11801052.4 11514744.46 11744483.94 14172602.59 10747155.9 13222634.05 12352902.18 10797835.1 11790709.8 12648404.62 11473449.1 13897858.68 12818617.42 12144837.64 14122448.04 10822674.49 12994123.91 13637188.13 11564289.66 12273062.09 11578422.22 11206538.83 12517957.97 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2240352.187 2224812.481 2513204.486 3946326.065 35096556.28 24871284.75 25774519.76 29934398.73 10061784.28 7075081.721 3482861.392 2832270.165 2826040.217 3370966.052 3450365.161 2634653.581 3780015.034 3196025.699 2712570.017 7127051.736 4400937.792 3743297.76 2458944.305 2451098.292 2826965.578 2110876.957 2348402.088 3029814.816 1794130.107 1949444.778 3636067.287 1836594.046 1860582.893 2664686.606 1805586.774 1923958.243 2010826.237 2343830.805 2994681.83 1606382.759 1672213.283 1844841.282 1866305.814 1737398.499 1540284.753 1797132.816 1861964.3 2118646.846 1174197.31 1573103.638 17719315.18 17989197.22 9844449.828 36803765.96 22185707.86 22106296.62 5135321.728 4555739.665 3773280.962 2164580.348 3304304.098 2822606.905 3112866.521 1898604.815 2298590.808 2527164.881 2179613.428 1868851.978 2532281.347 2375071.443 3075093.19 1844202.219 1270546.106 0 2220698.225 2298150.399 2335775.461 1553060.184 2250801.952 1292985.024 2057285.017 2897598.858 1652438.93 1849614.023 1785730.427 2129258.045 1711612.499 1936870.91 1927715.422 2598517.059 1674812.306 2639065.931 1422469.094 2107106.473 1928381.632 2043602.74 3031807.543 1791602.824 13529523.26 29640659.61 21756050.16 39403587.58 25641982.74 5820620.05 4320001.347 5200700.454 4855982.854 3530974.048 3080595.462 1760614.916 2295311.654 3538737.636 2077182.313 2357980.931 1531267.223 3594821.823 1846644.651 1792278.972 2627205.374 0 0 2203988.309 1441868.434 1956797.132 2436511.13 1275683.493 2016625.027 1828952.673 2447843.328 2564694.096 1655657.567 1821046.02 1923638.581 1247021.633 2171008.101 1846244.675 0 2032174.28 1287414.801 1793116.799 1771887.378 1729758.82 1774195.46 26441721.93 23819175.77 21382884.75 6017922.543 96.969_18.3 C12554 Potassium acetate M-H Unique NA 96.969 18.3 2 96.9761_121.5 13335647.28 5011447.716 2545168.263 4303912.826 3603628.039 0 9137972.067 14268849.62 4172233.067 4132243.564 3019915.759 4906519.603 12382080.22 6343272.445 3363695.372 5893149.667 3279980.745 7317198.311 11559810.56 11279333.17 13061558.19 0 7752089.422 2348691.518 8592572.355 12286667.59 9147568.456 2872104.549 4502994.577 11326602.06 8812345.603 3173212.908 10357773.26 1083586.773 2199409.083 15958149.13 15297300.6 5511877.756 7962416.41 10935561.87 5452857.473 11235271.2 11141560.23 4150520.535 0 0 10907771.19 1539562.604 1072249.956 1073583.089 1961476.019 597654.0834 4926013.191 2754825.045 9572155.523 12301380.34 15893901.39 6289288.806 14892061.35 7417389.953 0 8449963.181 9532158.934 12236240.56 13700970.05 6887223.87 7814638.195 6804114.865 3637807.815 10596810.55 6580694.278 4426580.627 8547422.476 7510056.626 4136440.15 2339222.851 2953692.143 6082318.54 7171246.699 5727325.147 843793.47 16109754.37 11569549.81 5813383.677 3373519.284 10328237.71 11818252.32 11265186.5 3130842.282 11206123 10685210.91 5731785.168 7325701.243 5080061.147 1326367.611 1797186.359 1481747.991 5772575.932 1312577.358 1942436.673 5522107.811 3262313.919 11398395.87 1043587.82 11042465 7706538.324 10610636.41 4562467.891 0 3553587.211 4308887.414 10923848.91 11667916.72 4206269.682 6660799.555 6015390.598 8198988.07 4300726.245 11748812.01 5696789.122 857614.1044 10506556.89 25580710.89 6353943.582 3595019.437 13538261.74 12596859.21 11729551.78 15782466.71 2665526.588 3426907.718 8716535.568 2046175.351 17319004.99 12408753.84 6349224.311 3675915.237 4099588.897 2879616.522 7577910.575 8999560.712 5656763.052 7108586.725 4205375.959 3120448.207 7036626.93 2022910.693 2632171.13 3787552.259 3978481.514 5525073.107 6661912.183 10500865.24 8950513.663 7297852.454 8008611.241 4298988.181 3160967.42 6317208.262 5516552.452 5326525.558 2991486.279 5475681.098 17141137.74 4801479.388 5362007.691 7915468.794 11467093.7 5420899.579 15769545 7087233.688 12376193.81 3996065.806 4167123.976 13082553.04 846275.2067 3177761.602 8843720.069 12666443.1 15692647.37 4419587.521 1315618.353 22245854.66 11080958.76 7371378.485 8118046.946 13403509.58 3929178.263 5839889.475 2913713.843 4677576.902 96.9761_121.5 - - - - - 96.9761 121.5 4 96.9763_24 9225008.22 5207269.134 4202793.649 3540479.309 7506317.039 5320923.414 1992000.665 2860287.209 7677248.999 2914207.761 3895654.777 2756772.045 4148758.077 3148349.741 3592476.33 4045851.742 3894311.872 1973471.773 4339880.901 1453336.225 4117995.113 3614879.104 2327944.96 3239749.722 4332123.734 5360338.54 3715939.324 4349496.349 2131061.77 2718018.281 2031529.98 3100812.207 5200350.556 4359126.728 2868873.289 7913137.558 1657757.88 2047538.4 1949584.254 3518353.023 2664456.334 3739534.318 3709568.471 3684611.494 4867798.224 5292261.212 2647342.236 3846367.622 4520565.171 4791437.253 3911229.027 3344958.02 2682400.802 3296429.301 3616988.731 2209337.963 2511979.413 3292531.085 2949648.628 3502773.561 2474686.54 3334755.051 5168010.782 5415318.788 2048989.634 2530867.601 2855659.171 3856658.119 8551559.877 3421937.039 3055241.705 3960711.029 1925711.409 3442681.019 4480020.928 8251547.276 3585029.489 2836628.265 2621553.501 4170363.421 1712528.117 1752501.986 3712306.564 3862751.54 4160465.557 4594569.107 3805010.644 3845904.403 2592752.811 3225750.005 2546979.648 5212794.524 7299503.829 5606273.282 3229391.146 3923983.54 4869870.897 3201211.859 3430963.588 3388401.395 2910965.443 3350086.41 3505630.051 5302649.718 4706478.163 2803981.247 3003059.462 2537106.727 2839933.312 6336397.499 6849834.195 1401106.033 3936880.06 3577615.816 3081635.703 3471687.149 2616230.234 4126226.309 3497563.165 3277796.474 2082583.995 2849084.147 2706543.37 3264951.138 5601674.466 9281074.026 2547320.347 7068476.421 6978508.577 6759025.194 2297223.92 3621771.431 5254043.71 1863314.378 5905979.274 2561466.121 2558777.26 3374863.964 3227707.707 2080261.59 4396843.102 5435246.275 2745656.577 2699857.652 3563423.48 4064521.774 2817763.975 2544021.354 2089139.406 3444153.541 3242608.583 2771987.973 4090900.246 2893917.518 4097633.426 4011655.342 2596553.645 2477825.704 4131910.401 5488491.053 2770251.735 6539751.368 3559282.473 4016945.509 4583624.841 6689558.847 3246392.848 3860798.467 3675816.154 2903411.518 5553547.522 3172147.158 2240231.542 6445522.079 2649961.822 2519221.9 4683997.073 2380661.895 2971461.417 2839967.217 3793393.549 2894165.282 2566937.958 8696356.03 2161895.862 5131155.545 3818650.646 2761952.796 2703352.951 3220210.616 9250869.95 96.9763_24 - - - - - 96.9763 24 4 97.0289_170.4 484216.8642 363542.4108 239010.8927 321554.3177 350489.8222 522128.083 397511.7767 354646.0454 324568.2994 383159.8484 415658.6983 439915.8121 335610.927 193885.315 254744.0693 217315.9834 385025.5095 443466.6793 90963.278 430553.2713 238591.4309 485939.1852 539959.5285 168092.0944 231697.3476 361787.7743 360963.8886 687369.7916 415371.3782 476557.7671 348842.6907 201130.0696 351742.7683 245054.214 388222.5058 325061.031 437978.161 285169.607 532077.1024 607316.9009 315315.8234 315199.0396 318583.53 337588.5725 226960.085 323753.3725 359851.0831 208696.0596 362676.291 185379.2945 138937.7664 223159.5933 689420.0019 350619.2406 645002.5205 641300.8254 254474.3197 373975.3861 408871.9983 184906.4131 335687.2482 246223.6837 789285.6857 463817.7642 287354.1946 386698.6919 397683.0146 256006.0995 424986.8297 263636.3966 355340.1095 297776.9706 515918.9325 211983.3215 204419.7617 388563.8403 281588.4103 367697.9492 285407.3724 448683.9709 340332.7993 376884.1786 423357.1686 487971.2614 251268.0696 312694.9799 310968.073 347706.6345 496507.5966 251007.4763 422606.8508 304641.06 293768.2839 417744.5623 414810.0283 262507.9007 213405.4614 226763.3995 329689.0755 416696.719 508420.0574 464071.1916 427153.0946 522738.3523 554956.6988 303710.9955 359294.4669 393379.4268 426937.8475 165200.4636 293643.3554 195825.9059 288978.7201 293164.2693 567620.2108 285789.685 390608.9276 219329.2142 418056.9134 285490.9206 456886.7991 357390.6504 309582.6467 426515.3255 446970.2495 443675.1094 239014.2598 506617.6005 424307.0501 528831.3246 565126.4579 363460.0859 376054.5063 489597.5185 341239.5286 319651.046 370082.6342 287566.3274 498659.9131 0 274459.7936 184837.2969 126996.7684 424982.9715 422814.3669 246932.8538 348305.7408 205666.1246 350628.1687 569429.0022 425130.1827 427717.509 416830.5775 326784.3794 571575.2662 194150.2226 277412.1516 493544.7538 384323.7633 498463.3162 418926.6021 227379.6352 159744.7526 360376.5592 207055.2099 399424.9277 316116.3479 224005.7695 422363.1039 400129.9097 411105.5756 481968.173 261696.697 298052.0408 270193.9972 408229.8624 424121.1548 574653.8941 506948.8722 197908.7129 89074.30439 401925.1507 360605.8986 312496.5052 614444.761 210700.1723 439455.8995 355612.9558 411183.2183 202734.2999 484720.2453 97.0289_170.4 C20441;C20578 Furfuryl alcohol;2-Furancarbinol;2-Furanmethanol;Tulipalin A;2-Methylenebutanolactone M-H;M-H Multiple NA;NA 97.0289 170.4 3;3 97.4489_247.7 1330538.29 624990.2 187458.4637 159019.3258 256129.7373 300649.3457 1107363.035 1087554.815 1055491.475 1003278.135 1038376.918 951561.1978 1108530.406 879265.0229 1166463.058 918369.6682 986647.737 997706.7992 1159281.122 1265397.465 999579.0702 1030353.999 1129215.292 1184110.401 304974.5994 341895.6283 1204472.397 980322.5257 896162.338 877726.8361 1104818.748 1142019.288 1213957.94 1200897.521 1240714.063 738341.6524 1260407.541 1384429.748 1366918.837 1265347.09 1026485.968 1023797.552 773648.2324 689076.299 238188.5402 255885.9083 119726.124 56855.67185 274886.03 494783.7886 333410.3996 323694.3583 357842.4737 405802.5764 1027584.611 1060082.019 969944.368 1020601.377 1064549.302 1119915.107 1043376.941 995329.8058 918935.6048 1088797.52 799824.6199 974690.8788 863852.2909 1105954.44 995943.0191 1060707.924 979389.522 933357.5419 409192.1124 394700.5497 980578.2348 1155396.263 924688.4238 909730.5143 870742.6913 717807.7855 912333.8607 858197.0204 829552.9573 1024691.158 909149.5753 1052654.92 936145.1061 934460.6732 958090.6019 950347.2873 1007612.93 991443.4618 365529.5801 342493.6452 1525546.864 1328160.698 428748.9408 434644.2832 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866140.8359 984644.4689 898008.1634 467139.7785 486702.7732 1373394.828 366517.6845 752352.9466 1268332.147 97.4489_247.7 - - - - - 97.4489 247.7 4 97.4968_272.9 0 0 814222.9043 563406.5702 1103777.607 975407.8976 2243200.019 2229015.526 3070237.095 2641971.77 2147523.911 904679.0195 1712689.673 1637421.282 2672001.366 1947656.511 1963261.503 1841345.206 2884461.299 2043562.97 2422478.968 1281732.687 1376758.085 4218415.618 751925.9209 758699.4823 2395070.755 1760448.015 2798685.087 1628688.759 3276592.558 2439784.59 2357812.101 1886381.792 1873341.898 975057.4905 3291066.617 3174061.225 2859934.102 3251599.454 1921766.403 2507065.683 1881966.402 1597408.824 904168.8631 518084.6477 418413.6715 1770863.272 2274930.57 755801.589 455912.8715 813482.3354 624734.2768 492016.6492 1951017.986 1470948.733 1932948.544 2422391.245 1854375.38 1600170.037 1584878.384 2465820.048 2378686.456 1948925.868 963095.9962 2384718.566 1288147.263 1648661.451 3237849.11 1577728.137 3202168.834 1484318.566 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864575.746 853674.5188 621622.9204 926466.3761 925423.3563 754447.8769 804418.6917 636810.4811 680042.4468 922305.0757 800405.0597 720135.2931 671374.2088 313966.2217 560738.6625 79087.00865 339377.9326 399460.5528 478474.5399 546200.6356 647078.9257 368280.6563 776827.073 945788.6073 666048.1673 797163.2444 838605.2871 856463.0179 456594.5862 673992.7619 868502.7675 497798.4257 1116866.425 721603.9868 1075735.518 811589.0956 864735.3375 956096.4534 802572.1169 799336.1838 732510.9407 628362.286 725029.2931 778384.628 928565.3548 718905.8108 760616.1061 314518.0908 661048.0903 644649.3153 744188.2208 748063.6404 545852.2517 649208.3563 719338.3954 689312.2665 726436.6016 523289.3026 274453.9333 487645.2081 364998.7102 849538.2211 97.9308_169.2 - - - - - 97.9308 169.2 4 97.9589_36.3 2590848.223 1448795.233 1576293.731 1439570.408 2925957.455 2852838.745 358847.5753 784071.9127 3010523.658 748313.6606 1025586.168 320399.828 1800783.229 661944.0207 820061.9754 1051688.279 970223.404 536553.0257 1638272.219 168973.0592 1680923.628 1892292.651 516304.8701 863111.1615 2887133.879 2801844.624 1258525.899 1431692.796 527863.0905 630918.4022 654274.545 623554.7192 1689677.928 1339458.596 911236.2582 3330343.999 205058.5588 423332.5761 293956.1664 879754.1703 613802.6479 1287593.952 1655835.565 1297006.692 2821075.032 2954720.208 1409674.495 1472305.998 1591738.23 2247711.155 2061911.398 2313990.926 747020.0608 853769.0479 1749022.241 735578.255 628945.7504 1033410.77 860476.4919 889575.7329 277886.61 671960.1065 2425817.251 1972916.915 673388.3099 672298.5525 446957.5555 868619.2577 3152152.219 876080.6015 707386.2824 1050951.723 657935.6274 814467.2442 1818290.432 3788703.86 1220737.093 477590.4813 1112465.423 1628387.906 584241.7526 1315870.198 1174050.307 1142578.061 1223982.422 1307599.302 1060769.893 1318245.145 547382.8433 693426.5157 378756.4722 1872169.359 2687879.967 2841038.124 1816417.654 1605477.115 1803552.822 1155383.884 1150859.012 1254861.488 613239.8008 643708.8643 906174.7097 1854071.398 1425876.072 714006.4932 909146.6947 711291.0666 972251.5595 2989152.46 2847138.418 1002999.847 1407597.152 1145091.957 704508.1664 902425.1796 796109.9005 1153687.451 942945.6657 788978.2068 638139.501 624582.5149 890706.9144 639931.0026 1875123.667 4897181.626 781091.0037 3082864.898 3139539.748 2697246.617 955684.8129 859954.5349 1507957.444 1482160.261 2311676.501 632374.3349 821763.8509 655017.8952 888500.827 718683.7258 1614013.646 1707013.387 1177462.386 1177806.773 1139430.989 1471425.17 1185074.426 1312252.139 503305.578 467297.0565 1095227.009 379644.301 1218109.622 379440.5384 935417.7944 1310404.87 630899.2426 751908.1592 991020.0778 1767611.289 877935.3034 2474862.33 690137.0791 1644376.687 1213077.989 2298771.644 653185.1982 497305.3068 650026.4955 1043193.252 2349387.489 1023300.74 748415.0867 2362774.536 1130050.108 806140.7905 1692404.519 1152030.419 643771.5211 1206662.916 1286884.083 1092385.058 1022518.629 4244727.468 1289160.325 2031084.324 1838464.357 1689472.177 1025501.529 1477746.789 4687066.88 97.9589_36.3 - - - - - 97.9589 36.3 4 98.0241_21 229984.1977 187236.9486 116610.3862 56204.87923 545038.0162 622495.9596 88957.76368 81218.77569 524393.1211 300228.5358 338486.6881 928337.8625 908974.6423 172916.3332 344907.1568 178615.1039 324147.3693 119707.2751 147343.5849 140530.2041 332796.6362 274552.5671 266389.4479 377348.4117 422347.9437 554659.7192 728928.1386 298545.7924 225669.7597 526708.9674 380652.8662 237393.8371 535167.6846 278739.8783 190466.8707 764005.0257 804657.213 318220.0797 156989.4757 426295.0638 214697.1932 417832.9715 270735.1051 169011.9637 554647.0628 1033656.556 34227.40211 49844.88012 34129.52568 126577.082 189811.9135 79545.02458 147637.0594 117779.2167 279786.0212 339626.3934 367575.318 157796.7095 400870.8882 695380.7094 272238.7462 282356.5239 552682.6836 339974.8652 223420.1312 274518.468 221179.0251 450866.1187 773193.1989 504545.6589 228855.1742 497167.7347 99151.56295 228560.2061 733361.8058 446633.7453 778679.8846 152955.3247 272447.1779 616315.3033 398278.984 148541.0388 399809.1891 706514.5917 55134.32136 1342940.352 307302.7291 374023.2088 118143.5069 447349.2988 148802.0437 364146.8955 282798.9761 324332.2513 71525.52143 67917.04742 94699.12661 248668.2415 242172.9091 188534.0607 198666.6939 191035.1385 337044.9932 242371.6614 556070.58 181520.1048 310947.3467 158715.8775 287942.7665 1364160.951 676380.2928 173293.6263 365344.3885 320285.771 280589.4643 205393.0592 338301.2679 265245.2519 286413.3074 290899.5073 183333.9531 172789.1422 256690.632 285722.0762 582072.4519 311794.1116 228934.4041 284808.8826 602130.429 592527.6241 263519.9751 348612.9116 587365.3995 217544.6958 1272951.779 261750.1457 259217.3209 207595.3416 193156.586 231734.0106 448990.0348 440327.3683 272321.9015 181344.5624 242970.3194 37950.8874 166363.239 101864.8871 83023.82522 97878.49746 218898.6027 31768.88031 268654.4741 180884.6777 505561.0741 373574.3394 330459.7453 395913.8759 228364.249 707174.0422 445420.5383 699221.7916 578376.4192 307631.339 240155.3689 859266.5029 58608.50166 115452.9855 118111.6925 274476.99 354395.2699 228823.0419 133293.3919 698666.0842 408535.6925 1288782.559 354985.8284 306196.7161 447407.288 469866.8936 464199.5366 552794.3009 230079.5901 359730.3482 689145.5354 496766.1915 379892.8863 164888.9909 372167.8838 35219.13633 241697.4094 98.0241_21 C07273;C11103 Succinimide;25-Pyrrolidinedione;Butanimide;25-Diketopyrrolidine;Hymexazol M-H;M-H Multiple NA;NA 98.0241 21 3;3 98.0242_183.4 2996781.523 1250004.842 1249459.069 1169711.7 1120439.546 1364645.399 804353.0737 530031.9617 746101.3003 760286.3274 912344.8427 1117252.484 1190474.944 968861.3111 943335.37 1018983.856 1309787.573 604357.3915 1069960.853 921756.5117 281296.1913 932387.6666 599499.502 762346.5579 1021819.084 1022373.234 1020630.314 1478147.7 405498.9484 1079891.387 574009.6074 467125.885 1348556.004 1148593.829 1147338.297 1058990.557 949657.9625 1170239.45 443876.4529 1159402.17 954078.9796 896596.6195 960707.9667 1448412.705 1090177.816 882721.7947 762225.9801 706159.0766 696969.2707 1044531.446 956059.4445 702439.0804 881241.493 1114605.652 892360.7576 1327206.768 848107.6858 1091578.314 810303.1282 959594.9574 996655.7387 697681.7965 1072474.124 1910094.285 2686415.741 2153012.159 1701204.399 973986.0136 1359203.277 1137637.405 1426596.121 1187398.601 714318.0152 706130.8835 726064.2064 1161063.563 1065450.485 1057532.667 731354.8194 1083984.261 1221107.238 1103960.851 918516.2535 426370.9174 742885.5597 1023416.969 714730.0796 859121.874 809702.1028 583028.6927 536658.7871 1025741.896 580634.0097 698238.0835 584224.5626 527935.9716 577549.7073 733226.2927 640356.2957 706020.0508 1027767.098 904301.5059 1165960.465 848146.2711 740448.7989 1165446.094 1143651.641 944017.4754 1256961.013 1845477.574 1264163.153 1120418.275 1316573.332 744886.3136 1631975.761 1087654.838 1261236.543 1271347.768 1187967.583 778390.5203 633221.4125 920218.5854 601162.2754 912394.3221 1003858.561 1034859.828 1052178.402 1591565.912 1519472.995 1483894.727 1111405.417 1333195.422 1030680.92 1327078.86 1298692.786 925268.9877 985762.9837 1085298.015 1119617.353 1003948.789 1143402.033 912125.7693 751778.6942 1020877.086 0 772559.442 624867.53 651147.916 1513598.574 1363818.92 1083267.886 524371.5119 763351.9104 982744.1733 873325.9789 1112055.146 1304704.124 1478913.806 1218796.836 784786.6957 637943.9261 1324373.366 1060247.574 1405541.382 984672.4236 1356015.663 1256429.617 663420.1738 349474.9 1365028.836 1413160.913 1143882.652 1301606.51 1215833.987 1271877.875 1309467.63 1103615.156 1109538.876 1144383.878 1250660.691 714567.0275 827024.726 837573.4771 1455727.325 1493840.314 1263084.281 1060358.847 591781.1471 1161887.486 619848.3422 663578.9244 98.0242_183.4 C07273;C11103 Succinimide;25-Pyrrolidinedione;Butanimide;25-Diketopyrrolidine;Hymexazol M-H;M-H Multiple NA;NA 98.0242 183.4 3;3 98.9485_24.2 0 16189687.82 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 4153950631 204861386.3 0 0 0 0 0 51658087.67 71152450.41 0 0 0 0 0 18744659.18 381661117.5 0 0 0 0 0 23798659.49 705915318.4 1168569353 3866634262 0 16106723.69 0 161637823.1 276637415.5 0 0 0 0 0 0 0 0 0 0 99800025.02 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 409858946.2 257827447 82404941.6 83536361.73 89325982.68 94031720 77494404.21 83004337.85 82995454.8 78689294.73 79006902.59 74695894.04 74362941.54 76655298.08 75071223.34 74383729.44 77618479.71 76965707.79 78913706.02 82786966.34 81541502.82 81895784.59 79262060.23 80736107.72 83724844.9 92770490.15 86780821.86 85119344.49 81489445.61 79964771.7 84450434.29 85318653.42 83026840.11 85819170.45 83996499.9 84392919.09 88177054.24 92652990.4 81512927.52 85360127.93 87123010.96 83588024.87 89801312.64 83157631.31 90400152.78 87377061.9 93872596.57 92966889.63 257505497 247757103.8 75151429.85 72423168.79 72297258.35 76485717.52 59277824.25 77680131.09 80477134.48 70436380.29 69957002.54 78647340.17 71756610.07 64865455.97 70084644.77 74478507.4 75338166.09 63754933.69 71020836.04 71051789.78 74031847.21 76169245.44 80705918.12 84048953.62 86673248.5 72893704.77 72986720.5 82086278.36 87208173.76 90648042.85 86467711.25 80906035.74 81020241.95 93143719.36 55987343.77 98298021.4 96579043.2 94063148.58 78714946.18 95140020.49 90761120.28 108810116.2 114557491.5 118129738.4 123649115.9 305167132.8 116893040 98.9485_24.2 C18606 Potassium bicarbonate M-H Unique NA 98.9485 24.2 3 98.9514_106.4 1466438.933 933744.1642 1675875.702 301071.2925 935819.6356 1508309.657 1686680.876 1544177.644 1363854.85 1866601.631 1666438.793 1263629.371 1668608.226 1059594.149 413845.2253 330614.7468 408298.5778 1122000.897 1496583.991 1684410.413 1654755.743 1365589.399 1971607.929 1550293.051 1168566.377 1240570.101 1805412.227 364292.5136 437493.6256 363789.4446 405141.7159 998719.4745 1348097.565 1163453.782 1017051.974 1363159.284 1675720.208 889371.4001 3244137.581 693136.6582 1556834.611 758247.0903 545663.8534 506050.704 414200.6996 1319512.436 1254767.873 1138884.475 437169.3332 2129502.651 725697.4459 422477.9527 756047.8515 1574206.446 878607.8703 937388.9332 515977.3311 1431830.713 1485948.391 919745.6325 1076529.55 1721613.228 993863.696 845337.97 1275380.884 1547470.573 1982034.171 1933535.135 1798744.381 1988061.61 894537.4997 719476.5215 2331371.692 2214314.895 1218243.401 1254907.907 644263.4376 561930.8327 525221.4184 257124.4203 279314.0071 345659.4825 432264.7235 1200716.36 1521622.384 1519248.511 1640671.118 629396.9307 1214004.762 1939120.621 1836518.597 639699.9434 1230030.085 805066.067 648393.3726 731778.1877 882761.309 839372.9261 1198890.638 784129.0822 1981716.675 1412612.611 1670508.033 745440.4205 1357696.246 834169.0552 1716254.61 808962.4328 1131858.331 520055.8196 628555.1616 524771.7434 663064.3334 384257.9937 590312.8868 384714.7707 1036118.343 1177014.216 1553475.774 1744665.598 1552795.803 2179233.648 1248642.768 1245020.492 1519521.892 1142682.059 2659161.921 788614.1162 498219.0335 418714.8305 784583.9351 1179440.482 1437034.208 2637850.794 1180415.222 1447405.007 1638367.02 1208982.445 2458480.603 1373268.607 950818.037 871373.8653 443675.9401 547384.7039 330393.3314 577228.8841 327865.1436 335388.0536 578607.5169 1787158.375 2561460.174 1151300.177 1657261.225 189067.3834 2163956.239 1174315.628 1021090.602 416942.8241 444909.7423 195687.9919 1707635.532 1100581.037 579448.7324 908176.3061 1275648.056 2093797.747 1270368.309 1075516.639 1038329.225 700376.9583 439314.7732 433455.4088 719696.7034 1306538.944 1473266.551 1639134.29 1849544.25 2078189.562 1790363.527 1983265.34 2038920.093 2132855.513 1206888.481 716918.6871 487600.2633 846225.9603 1836159.178 1046221.449 1565436.771 1620039.537 2021057.553 98.9514_106.4 - - - - - 98.9514 106.4 4 98.9553_33.9 16741371.05 11484182.01 11391056.52 11428554.4 17852611.53 16791959.58 3395232.843 6365277.408 18543527.66 5249389.113 6329529.156 3155729.644 12092227.92 6060839.119 7610921.852 9334956.45 7815652.644 3972389.399 12511980.04 1356603.536 13339739.63 13669985.2 5568841.688 6570920.724 20108584.27 19113152.11 9131722.246 12639082.53 3542861.829 4709240.838 5677373.501 5071160.873 12988087.47 11287301.49 19865340.62 23582546.21 1428606.368 3102570.092 2847343.181 6385273.118 6133196.15 10591919.78 11613773.93 8177571.392 16766320.13 17370775.15 10721689.57 9620339.095 12943714.91 17113061.06 14272271.24 14243009.73 6766992.519 8146663.368 11565154.88 4656817.554 7339527.146 14551252.72 26346746.04 7804568.277 3236335.504 6251745.021 14595817.32 12752676.92 5717826.36 4155155.582 4351181.43 6557809.168 19728729.35 6864616.647 5484385.196 6778566.534 5560242.688 5228433.073 11923493.51 22565627.23 8499258.442 5109723.075 4190968.045 11407307.54 4635673.091 3974015.222 7884751.19 8127831.821 8441232.948 10534337.62 9402035.582 9298349.608 5591204.878 4401730.912 3034067.564 13210936.21 18588842.56 17494515.44 11351335.26 11741716.08 13800692.08 9780887.827 9939726.353 9067011.415 5167160.681 5290563.235 7420540.176 14183953.48 10955250.73 5879068.306 6888021.374 5952107.455 8612153.751 20157209.06 20797865.8 4321671.895 11813771.31 9490185.45 6688000.628 7459811.061 6349849.883 9264112.102 8047069.431 6072874.704 4777402.343 5260634.593 7262535.503 5774802.64 14590758.42 30657362.64 6317628.769 20759667.68 21143974.89 18957905.88 7067380.685 7320931.974 12356895.38 3072031.055 17396738.91 4770508.292 6335874.351 5681498.262 5753000.935 5997050.18 12459096.19 12859037.53 8484473.613 8997011.312 9206819.483 10855652.65 9924250.321 9671464.081 3774983.929 3292118.028 7397487.208 2950909.346 9650353.528 3642935.501 7192377.191 10253652.43 5061994.556 5772272.736 6860994.012 14209567.15 6230844.688 18207528.75 6265589.099 12823597.49 10984953.46 14605990.11 5580010.364 3994565.933 3607083.548 8900030.388 17656438.89 9261713.258 6135753.395 16668972.76 8832543.873 5928279.626 13092413.98 9705799.85 5788765.909 9595782.699 9136764.742 8906719.297 8171053.391 27086273.84 9766096.388 13068647.06 13011799.4 9731353.55 9419468.381 11089045.1 30757839.34 98.9553_33.9 - - - - - 98.9553 33.9 4 98.9637_36.4 2396945.2 1450518.623 1601236.83 1207470.695 2825853.675 3176479.773 396557.9959 845594.3955 2921877.352 531736.1695 1048977.795 371738.3513 1735764.934 802034.9672 837329.5733 1039184.315 948230.9854 526264.1747 1637486.517 263916.315 1602623.532 1853711.839 590664.182 733057.6195 2897115.976 2916184.511 1180125.588 1620795.015 449216.474 561611.5345 578103.2923 584559.3829 1660133.19 1376257.994 949882.8948 3346841.53 263878.4282 541821.2333 304956.7554 827511.3951 788927.1178 1451534.131 1756428.788 1215607.23 2909331.809 2906096.33 1342430.66 1138034.39 1549781.615 2035084.039 2120813.081 2236438.698 850508.32 889711.7897 1822760.856 466607.4559 861661.9635 916578.3741 809349.3208 1047249.609 311389.6813 788641.9547 2515748.629 1884321.233 1035688.192 335151.8466 788304.1583 748629.9365 3283324.523 1003406.686 657305.3057 1073551.291 730088.6662 598620.3339 1672277.321 3676317.264 1197992.058 515881.8393 509166.6245 1378421.151 424449.0627 837116.0595 1278087.343 1354104.261 1082436.418 1489916.236 1058291.926 1190683.95 799719.8962 508778.5721 787391.2809 1974497.61 2943566.208 2682008.72 1687853.489 1927562.356 1736134.84 1245379.521 1195090.54 1308037.673 639365.8703 687449.1048 897062.202 1798163.524 1464122.809 700176.5162 780334.4475 843397.5956 939565.0523 3129037.729 2788825.269 931179.6592 1460767.598 1096851.676 678148.684 874254.9995 830638.2455 1183838.565 976449.9823 645904.0865 619691.2955 561808.8037 810298.5552 656803.4183 1830396.597 4609405.513 688475.424 3038926.773 3267136.102 2769168.146 943842.8639 907694.8292 1697660.305 1737862.251 2202122.356 534193.0143 729986.8572 851997.9988 837489.2635 686312.1525 1603250.794 1509085.927 1133582.51 1253545.953 1033368.715 1448374.374 1267580.567 1393592.258 472860.9689 491628.5849 917915.1364 287277.6133 1199613.201 387278.2926 911794.8983 1199069.111 674967.1796 744691.9568 937430.8765 1899439.184 939205.388 2690151.946 827939.7086 1708657.046 1429949.923 2156342.278 636548.1896 449321.6814 450089.6259 1132596.439 2463957.305 1113897.223 714208.1345 2287518.94 1042778.02 850814.4287 1709782.924 1260920.513 725492.955 1107710.916 1190289.826 1094522.557 997503.8813 4243761.244 1307634.159 1864379.951 1790918.44 1232803.484 1384040.365 1336005.746 4631534.755 98.9637_36.4 - - - - - 98.9637 36.4 4 98.9663_142.5 2121091.475 1219824.638 1106189.195 484920.5453 290905.5528 263942.6934 239550.0648 335476.7137 0 284650.3523 307137.9676 1139566.729 308472.3439 280431.2643 315279.5279 759041.9861 276758.7741 240889.0387 311638.5646 279586.3433 308609.4859 309420.2528 305532.9855 326561.1679 273019.0264 731673.7432 257805.456 694401.8488 313020.888 1283088.494 251200.3069 763676.9664 315794.2047 800209.2922 0 727712.9131 296094.8813 266759.6223 571038.9115 625200.294 580769.1651 659932.4335 1147869.076 239979.3562 1095956.876 632173.7825 755565.3567 245751.9324 834833.9775 670549.3876 651176.1357 219606.7751 298253.8519 257826.1842 832293.6314 301389.982 377665.9715 340361.8441 540515.8134 888200.9319 370713.8597 376340.2609 363472.6011 576755.0498 653361.3129 399485.4301 245942.6304 1150329.038 236827.1637 1086364.237 204110.7754 336195.0254 243063.7528 323817.5301 1000669.366 260361.7788 323689.1137 916512.5534 244548.515 324635.0306 1884904.049 241680.5486 1076818.617 297831.2528 379362.2432 1161810.136 370563.2012 1020792.972 187060.3497 1021924.799 347950.1627 321642.0051 328069.5401 1008944.25 614232.4974 408156.0557 763855.2394 1588958.761 522139.6249 746871.9098 103846.4638 273819.0602 882935.5483 269376.901 121574.3404 278151.1321 256895.2385 1371421.861 205805.7049 845457.4649 923163.0255 246636.2232 211209.3855 214152.1287 347962.4627 345380.29 252325.2248 226795.7866 333898.8188 158354.2756 216041.7272 183802.1935 807533.1102 0 240274.1567 1380319.767 268055.1574 280390.5015 952941.2735 901922.1121 1494356.901 1440778.56 175299.3484 243421.7457 815756.5567 772900.2243 1262198.605 865141.1317 329853.8098 226817.7344 253888.0455 236853.0914 291584.2131 728820.0424 1465606.714 969615.6025 648847.2936 547788.7341 208805.408 221671.0778 711611.5483 183464.9114 120035.6456 143704.0423 170331.9367 0 212123.0581 1940492.525 189289.989 719778.4329 200254.9049 106265.1129 1224371.181 701213.0297 956768.355 148368.8726 194250.1189 844134.5939 628697.9287 763376.3903 998480.9105 1488802.11 908012.3176 0 750365.3284 1099174.635 126816.1574 587461.1036 0 0 902206.0235 525246.2687 611848.3334 846708.1252 923196.6761 1069068.527 109915.6297 800487.8713 414119.3481 782997.1057 1251938.435 98.9663_142.5 - - - - - 98.9663 142.5 4 98.9714_93.3 22504388.22 9508565.437 5278814.972 5619636.178 4606297.842 5926074.528 7421849.226 7005698.951 6200494.897 5741984.263 5777534.069 5829731.797 6152288.576 5956497.834 6352355.088 5510328.969 6074354.223 4013002.074 4777280.563 6444636.502 4439780.27 4116102.558 6737438.7 4815804.382 5382402.766 5339548.311 6379106.158 6275187.394 4668077.189 7419107.069 6293535.595 4784958.956 4972358.333 5868945.284 5932703.373 7102409.231 6128426.859 6254488.773 6864922.724 6351422.944 6406889.962 5726294.444 5274899.671 5658513.385 5459191.998 5447741.076 4482518.207 3670675.279 5143825.12 4928277.232 2837110.188 2821636.203 6858401.026 6928387.106 6143922.343 6667961.711 5064399.592 3748392.279 6067701.238 6147413.107 5372390.128 4739535.026 5999416.364 19057376.4 10340079.92 9085076.838 6916820.799 7384805.897 5278716.742 7114696.201 5633212.206 6806153.278 7611555.707 5418737.048 6628570.196 6135513.114 6620222.941 6829493.581 6689596.198 5194854.678 4737315.238 6492511.347 6437722.162 6143016.297 6464991.398 5867512.832 4664441.229 6189183.186 6639003.817 5949905.195 6674517.616 6417624.471 5940862.655 5961887.136 2305766.876 5924663.679 4784973.339 3327606.961 4659877.387 1500376.416 9458148.092 9267282.039 7097273.243 8011906.228 7182448.059 7779134.872 8089198.836 8500681.469 8177859.466 6592675.106 6851603.686 8142509.095 6353756.519 6988878.446 4372570.066 7979486.233 8412556.39 7861802.875 7565676.961 7573606.52 0 9647804.776 7844682.773 7728141.543 7005778.835 6330203.653 8038088.075 7050325.667 5825382.962 6228008.648 6728779.799 7365204.378 0 8572755.181 6396397.434 7484905.877 3363985.343 7493348.732 5626061.506 7625949.616 6948419.982 6833611.835 4597700.946 8060602.986 7903924.813 7603020.897 5939089.335 7052355.51 0 0 6453744.546 8371190.213 8030872.215 7834564.372 4354952.938 6338835.24 8169233.324 8751350.219 7391101.392 6648877.413 5894303.502 5541122.342 4224497.532 4719696.56 3497312.299 6890596.645 7662096.311 9137730.074 9079410.404 7215498.026 7261597.012 8090545.926 9773046.565 7563176.071 7159150.435 7413985.448 7499629.641 8847720.762 6856784.142 7522554.821 7547038.019 7891734.446 7458219.747 6537290.938 6474173.138 6915292.748 7283586.911 5109049.573 7766376.554 8326032.618 7791483.194 98.9714_93.3 C00830 Oxomalonate;Oxomalonic acid;Ketomalonic acid;Mesoxalic acid M-H2O-H Unique InChIKey=XEEVLJKYYUVTRC-UHFFFAOYSA-N 98.9714 93.3 4 99.0082_140.8 597902.5194 590335.3922 295002.3178 409056.352 396717.9895 240222.5326 354666.6135 521021.4886 450150.1887 312206.7767 384215.573 375507.3223 268844.0852 470490.3656 288334.6971 452204.7689 274720.1735 216792.3943 391932.246 466076.5336 241538.5912 434642.0698 458047.9349 424241.1061 359923.5935 375857.7504 256666.7076 462327.2873 614472.2459 369681.1756 391092.7251 259710.9125 285171.0788 430795.1724 370547.2018 249940.4963 405525.8444 372162.6309 480837.4817 281823.3183 311474.393 350412.6503 428451.8238 310567.0743 520616.0968 543483.2066 440941.4061 330577.7484 446563.0434 313889.8419 474951.5295 413397.8542 275696.3918 333954.4791 405184.8821 467657.0393 391383.3672 390210.7208 529812.0894 349877.9093 593129.8656 307608.9314 742956.3142 287704.0449 218303.4219 344345.1254 223270.0653 428727.0934 383568.9171 348201.0386 550694.6373 304077.9931 528494.0594 274861.7193 223407.581 572284.9464 521328.5329 508491.3384 431859.5098 329129.4564 472768.3821 384635.177 212611.2292 279787.3132 252387.4783 464036.8184 159952.2891 381766.8455 396302.1196 141735.9041 415581.0016 347406.0473 430608.8693 549534.3057 431533.8507 316617.2368 503974.5288 522300.9765 239203.7539 229564.6759 266556.3399 444318.6418 187882.4732 429766.2065 440569.6911 556580.9878 554335.4005 417497.9452 275227.3488 460408.109 420618.5399 207244.6116 471826.3307 449653.0467 359452.3862 232823.3501 309450.6151 326605.7527 186402.3753 342137.9844 603034.6855 474535.3353 409956.9177 519750.1012 357878.6592 352939.1992 481787.3418 304286.8233 575939.3433 280517.8709 289758.9775 284242.2321 224889.6474 509512.9314 512352.8277 598666.4581 429954.9781 553353.3343 314687.797 460033.9705 202670.2109 416706.1638 428019.2182 408407.0236 411818.1526 594134.1507 292457.2387 430837.7322 393165.6654 462551.3405 305350.7482 210038.8549 411994.922 322688.7418 764453.9017 278347.5678 365351.1001 248826.347 344796.506 531257.87 292145.8721 501523.0883 591429.2904 490273.2284 202613.1268 443653.5832 436566.5121 236205.3749 468854.8666 423240.3861 367682.3205 515460.9581 402075.8797 336366.8952 425399.8054 476310.0829 293085.4667 261582.4888 339288.9795 574415.8507 382111.0506 430994.5145 344413.3418 214426.5604 332141.1004 88818.32655 675897.1993 615127.5886 136969.8956 347735.4408 280761.9413 99.0082_140.8 C19524 Succinic anhydride;Dihydro-25-furandione M-H Unique InChIKey=RINCXYDBBGOEEQ-UHFFFAOYSA-N 99.0082 140.8 3 99.0194_190.4 655183.2063 186327.2561 404250.6198 400734.9273 598327.236 593569.0667 408613.7912 511108.6344 414254.2456 359486.6488 567268.7439 433967.7537 379886.5252 299985.669 506674.7958 616930.1091 664123.9238 307624.8446 176527.194 205433.5011 564196.0397 531057.0846 554073.4926 157543.8256 471230.4556 495448.9969 299552.1733 521103.295 435281.9525 613721.6079 364449.1729 565019.2597 650743.303 360153.7682 299464.8941 360487.5915 286937.0258 195521.1098 482617.1015 404471.0592 249110.5686 519482.696 607638.4288 671552.1525 614631.8434 603854.5701 329857.5852 310317.8445 447012.7054 466774.2231 473061.5914 555979.3407 325545.6844 411648.8496 617401.2831 422926.2865 362059.3438 548603.6603 626247.1049 669360.628 332880.2901 560186.3636 657687.2321 375836.0868 424966.8717 346701.0651 345464.2273 372413.4241 465363.2291 365624.2888 355322.7839 240692.8294 460709.6434 504473.1306 130915.9187 396081.912 581566.5044 508658.1375 386720.1936 186195.4041 333287.4214 421146.9357 299711.416 536939.1366 654464.0276 663200.7552 197872.4145 435117.8793 722103.0186 396130.5443 425744.9886 460633.409 525100.128 321528.919 422597.0327 388323.7452 483355.5385 468639.5476 405404.2492 387697.6693 668435.2682 601456.1155 603661.2544 506161.3454 675543.7851 504481.0955 466743.9684 325001.4511 461341.0565 0 441594.7138 719118.267 0 664127.5463 597440.9237 796114.5854 588634.3704 473308.4854 427923.3828 448902.6657 522303.8548 708467.6016 164417.8067 0 381388.028 508901.5909 666769.9664 522731.486 535857.1141 576279.4244 638946.8817 221121.7012 581618.9484 468658.0909 577345.6641 662980.1324 467972.3673 829102.5466 430986.0546 555069.864 353484.9043 599565.0775 376025.9871 512257.1711 252250.602 468659.6225 393473.9038 190668.5821 403243.817 340772.6858 402610.8455 351467.8139 405355.7979 509168.0207 645066.5176 328865.4372 651539.0184 443137.4811 656501.8176 464703.8841 366857.0731 339760.2872 283351.0927 698705.85 320498.47 454424.213 617749.5483 432304.4604 547087.1518 563590.2273 580127.1088 818796.5169 0 521714.4682 647736.7411 434065.0376 512226.1228 614863.5896 438075.4882 382698.0418 620035.4518 573186.218 487050.0474 353135.8696 717128.524 339930.4289 707993.584 435435.9569 431274.7141 218516.6603 433791.9213 99.0194_190.4 C05146 Hydantoin;Glycolylurea M-H Unique NA 99.0194 190.4 3 99.0445_21.7 153023.4709 214808.7424 384670.2572 135799.4964 1184143.943 1842972.598 500206.854 416846.4401 1059099.093 142848.8696 169441.0902 911585.532 258065.9286 832949.3475 181335.595 1242814.05 564846.0891 527525.8005 491299.0282 139094.4833 1218616.831 0 676795.1417 918636.5096 1239335.303 872902.6505 1480895.927 1425140.016 0 956823.094 653545.4523 1326016.518 161845.2505 1018474.483 0 1715546.018 1555676.22 1460804.279 1109716.002 1917195.633 130499.7783 204342.7507 153812.3251 995738.1545 1529560.608 1904035.665 245481.3039 0 374863.4671 0 0 0 0 538245.8339 471964.3229 0 58013.30565 0 136356.9961 1331727.591 0 0 1352046.371 803198.1475 0 578703.6152 0 1472461.631 1957538.823 997058.3725 322691.2789 1328924.444 35836.81834 44291.88932 1874307.036 39402.69326 993302.6401 35011.59813 967169.5674 1751169.997 797119.0436 512875.6729 0 2299351.886 307546.4814 785277.5093 1903060.728 330276.4142 639952.9873 2214233.803 1352788.207 214847.4779 1487345.283 1573206.119 624303.4915 20254.39575 0 0 0 0 252791.6007 0 1587666.094 1473829.802 1829254.758 0 0 0 454997.5307 1486894.737 1067287.813 0 1120131.695 887035.281 547673.3559 659946.6682 724227.2265 1484135.21 0 608451.593 0 0 1269485.331 1046649.068 1900571.757 1049209.563 1052648.288 0 1974744.013 1225108.967 2256033.558 1146522.006 2226814.404 0 1309246.948 604812.4899 855819.7513 1399006.78 0 1107424.276 1277429.276 1584253.447 0 0 7292.45746 174699.2084 81750.5579 115851.9507 527074.7543 711331.7923 853732.8689 0 567689.5366 664970.4875 1579437.462 752657.954 642110.3114 1135021.341 254643.6662 935955.8748 929837.3008 1723953.647 142391.5587 1113284.256 858780.4612 1143415.796 510753.7553 550209.8784 201627.0517 111488.1718 689166.9896 588566.2091 88996.49031 1646394.8 664230.6529 1221697.76 0 398743.161 2302122.783 1778513.599 923705.3885 865022.1038 556127.6656 747606.4491 1269953.113 1945648.981 1972433.837 279416.03 0 138439.6684 1125824.807 99.0445_21.7 C02240;C02240;C02240;C02240;C02240;C02240 Tiglic acid;(E)-23-Dimethylacrylic acid;5-Valerolactone;delta-Valerolactone;gamma-Valerolactone;Methyl methacrylate;MMA;Methyl 2-methylpropenoate;Pentane-24-dione;Acetylacetone;24-Dioxopentane;Ethyl acrylate;Glutaral;15-Pentanedial;Glutaraldehyde M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA;NA 99.0445 21.7 1;1;1;1;1;1 99.0446_156 620717.152 268014.7829 320095.069 194080.0142 292424.924 295503.8555 371994.9824 325404.2532 156902.0784 228737.6313 146323.5983 319522.6351 169789.8883 237638.1734 388871.4597 221176.8505 408506.7115 175106.7703 97166.88882 320474.3589 132146.0627 0 225622.3104 347332.3896 68120.76814 374133.7367 198823.4126 115280.957 0 181150.0415 177185.3421 251271.6169 223597.4481 132511.1817 0 135254.5606 285446.7241 626692.0181 304661.7478 301211.3991 199282.3044 456030.9697 57573.42903 418898.5207 0 100797.2603 284717.0109 0 11186.86564 0 310393.289 0 318620.2044 203383.8994 155772.2274 0 381614.7291 0 576040.1141 259958.6705 255253.3739 0 462918.9948 490162.4205 324039.7066 293316.1395 0 261729.8079 111090.9138 302573.3816 161678.2223 136648.9663 282181.8353 662710.5066 169141.1922 172789.5569 101411.9566 110558.8125 200471.3879 137515.0357 186808.9412 239747.9065 122487.468 312514.0931 92761.8388 161255.3505 239210.0214 379893.3316 500604.8276 286240.8435 233294.7725 219895.2368 176275.482 192343.7871 389773.2315 204544.4423 0 205225.4513 159967.9025 121617.046 243092.4264 677694.7098 76078.85906 152451.1555 323105.2152 0 0 146555.1511 219624.8266 367220.6997 322384.2709 171110.346 512748.6951 176589.6205 267541.7722 163071.8329 246597.6401 178407.4278 0 298783.8314 0 303645.0839 293206.675 250848.8378 362324.3268 253844.4802 138465.746 181163.5684 222707.9449 286446.8056 331714.5978 328299.4614 309798.8007 0 248834.9415 276097.0107 85017.49565 108889.4681 360127.5115 146271.5862 409603.4138 349934.9456 0 0 387144.3882 0 171761.5814 254191.9306 244381.1237 74289.90584 213097.8405 0 510451.1363 192555.4905 218307.4378 441049.3106 309523.9064 435187.9989 322161.8296 104115.5628 269182.1873 173614.4208 130064.8695 257510.3039 172686.9303 262930.9341 229436.1708 98507.45759 351293.9279 216567.281 321815.5445 225376.2993 330341.2087 155357.5195 214008.8569 374784.9729 0 333386.6065 319659.5821 329057.2191 174511.4343 331466.7176 128331.1376 232793.5876 445489.0743 213925.1686 224088.0265 310803.9421 0 215536.8275 417793.845 99.0446_156 C02240 5-Valerolactone;delta-Valerolactone;gamma-Valerolactone M-H Unique NA 99.0446 156 1 99.046_216.7 399075.2762 1059036.909 177724.9201 250738.8264 410290.8285 475665.9774 719045.8597 403045.1737 631164.4929 668555.4153 745229.9979 304072.4691 622071.4022 461203.0179 384712.2729 667380.1994 595295.4181 547113.3188 721818.3288 483549.9489 605198.9724 490168.3933 666379.7607 883509.4519 782594.3238 578380.317 323290.6544 588137.4442 494163.1337 547199.5383 818783.1415 766618.5771 670757.082 88004.5932 941062.5904 414339.0543 599262.3929 487236.0527 688657.1316 601893.6959 570781.016 682342.9399 1056669.233 740933.0508 944312.9203 816763.2665 132069.0528 413725.2882 201033.1258 538305.5026 119117.6819 0 1348853.12 1151625.647 996815.0236 858497.3407 1000129.18 1060403.264 813691.1612 705033.8742 702302.6721 681344.4792 669630.7795 751133.4752 474483.0054 553015.1594 607426.1485 388516.219 412132.7084 805967.8108 348280.7294 648501.5053 685709.5229 917500.078 481853.1556 485458.6445 369404.1944 508170.0582 486427.331 704764.9076 459452.2444 366187.0516 467348.1284 762670.2844 472753.8928 622099.2072 247305.2569 295996.9293 386210.5419 468904.9979 483062.3436 552431.3334 504298.7978 703184.8013 76896.89329 0 457740.2689 417555.3494 0 214319.9609 897218.2472 458567.7769 748379.0115 534369.8745 744396.3614 855595.2689 248477.762 790929.1146 659499.53 727077.5255 785849.008 503771.9852 344320.5923 677863.3799 609489.7924 667107.9649 357688.7553 502910.7334 799835.3963 803963.8623 526417.7915 996128.3277 761612.0177 944108.7183 596174.4983 520151.9714 622219.2647 897507.1076 732303.448 540380.7299 601651.9745 807302.7053 535708.652 461802.5876 290930.2282 284704.0598 726289.608 721588.5374 487964.1772 674890.3557 555234.3392 627319.8367 660560.3193 0 527091.2308 402734.727 0 420041.7694 466636.6044 716964.4744 592486.7005 857222.4189 857918.9474 930368.2732 321996.751 701214.6376 875500.3391 813105.3668 1166858.88 811101.0237 477868.6056 544268.0404 701699.5965 731257.1306 515428.9213 672249.5751 387225.8338 587501.9528 586634.94 787165.2498 401071.1605 817587.4928 466511.8129 688315.8062 426578.5391 576436.9803 540540.4229 446124.1488 672654.2835 348854.9494 749747.0043 456351.0986 277680.0325 753590.9659 703010.0991 712127.9406 661598.1423 364247.3065 587460.8677 408852.0053 255945.5803 99.046_216.7 C02240 5-Valerolactone;delta-Valerolactone;gamma-Valerolactone M-H Unique NA 99.046 216.7 1 99.0541_39.2 484604.503 1338304.768 1839488.176 2896044.566 659473.6582 587388.8104 274976.1734 232331.5436 330057.5135 303361.4262 293179.5272 201288.2004 308952.9361 381610.9234 324231.1969 497846.6615 251111.645 331715.5935 213035.2004 292046.8481 446909.9664 415187.4598 454127.9156 368236.6513 633022.647 660597.1781 347176.2043 302891.5351 380038.6061 205049.272 255495.2599 345703.8048 324064.3897 356998.3993 381620.3601 342140.0707 346121.2391 455673.033 334442.2386 461303.9549 486660.8664 574794.4521 265141.4886 213598.9032 541404.9839 526492.8107 895477.783 636207.8037 214712.4313 432908.6217 1494125.642 1627348.479 598113.0456 727305.2504 273025.0046 230269.665 230751.4033 550336.035 233417.0761 231581.7281 201561.5472 310689.3612 338834.8768 388644.2272 225125.1781 167788.7931 196439.7589 216530.9017 201050.4223 244030.3163 228656.0342 284744.8041 506724.632 489574.9912 252088.3372 488962.1276 301376.4293 307791.6353 295228.7431 1780274.554 150986.928 223492.0913 193027.6654 234507.8273 319281.2056 316561.8263 806050.5158 254654.5006 399162.2142 497405.2148 512026.7935 308454.7602 714148.5453 842744.5051 1227945.868 1209469.167 1495293.812 264740.6291 521519.4816 487076.2336 459313.4087 495810.4117 633340.8954 266428.3334 282805.9293 301424.1771 359514.6448 440193.6012 415308.497 297318.427 405832.7145 753000.7192 361191.438 2199596.899 172804.5613 1166820.904 281491.6669 333972.7614 470749.3217 241654.4523 440407.952 413874.5643 1690635.416 344828.625 377903.759 466888.5439 366229.2092 343411.2349 291254.6583 224532.7883 793422.9108 335097.311 883630.7974 375709.9193 467425.3008 327614.3924 408664.327 518989.509 498461.1107 705523.6066 589296.5629 541730.0495 565519.1137 566968.8852 244194.9842 1475080.923 2124527.977 305340.3792 404818.4165 341867.672 359639.3438 296583.3334 275502.0452 331861.9889 403451.9897 304687.121 409267.0039 340377.3631 272489.2721 475234.9217 352459.5952 417430.3632 410636.1385 389160.5261 1277513.615 410720.7575 281808.1878 412305.1627 468542.5782 452787.8837 343983.8227 395079.1139 246851.7612 304982.2719 441408.3273 514733.6935 419168.098 392189.2075 734803.5498 352879.9821 647792.9302 497222.3096 436324.0823 312759.7688 646878.0301 334073.9283 435444.0453 543075.626 1026461.715 517159.2111 332021.0726 99.0541_39.2 - - - - - 99.0541 39.2 4 99.0627_176.2 0 0 0 0 0 0 45654.86646 0 357462.7926 0 0 0 0 0 0 255139.6469 0 496720.6533 43170.01733 48467.93243 0 80549.4506 164795.1254 96548.47299 0 0 161017.7934 283341.2653 65831.55758 110160.6984 0 0 73619.48246 565139.284 0 96672.3284 78074.66471 307678.3371 0 0 0 458979.717 97893.07827 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1166420.846 0 0 0 0 0 124057.211 0 0 0 61813.20583 0 0 56678.25532 0 86475.98354 759500.3399 1143749.811 89140.08062 0 0 185128.8713 0 13608.46365 0 647838.822 404950.8651 29144.5876 0 0 0 0 0 0 0 0 0 1167003.746 226817.9073 731724.4826 25048.87883 60956.43208 825089.2664 58740.16631 82832.32338 616883.0852 112168.2593 166323.2161 41506.39306 23535.12231 46502.85295 22478.27123 306760.2364 357050.3632 175536.4466 111314.8203 0 0 283729.0466 789799.1529 151539.6497 356229.6828 33367.85076 414424.5824 128725.2499 0 942871.3922 897920.0613 238360.2579 278631.3952 157179.962 313994.7439 143858.0128 0 363907.3749 356998.5668 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25054.53253 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256443.7627 512595.5263 0 498963.2134 0 502925.7628 0 0 0 0 0 0 0 99.0627_176.2 - - - - - 99.0627 176.2 4 99.114_231.4 1078277.536 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 0 0 0 0 0 1630789.539 1114936.361 921486.994 605838.6866 718229.2142 765599.4951 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2337756.203 1954766.369 1321879.141 1193776.031 1314759.397 1329186.518 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 817605.3237 1718916.004 2076048.463 2083192.485 1901540.265 1971250.625 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 726659.7132 584899.1902 841487.1207 783896.692 99.114_231.4 - - - - - 99.114 231.4 4 99.141_276.6 1130068.71 1430782.335 1058571.796 1208915.712 1423511.612 1542275.173 2837576.229 2877329.806 2734729.121 2909696.728 2901422.315 2725890.363 2771633.762 2925101.275 3113079.994 3129554.272 2970678.856 3163659.014 3154261.864 3239905.099 2951436.425 2927903.441 3278568.251 3197859.562 1981819.343 2060843.217 3048959.246 3168151.948 3182053.653 3039033.749 3121708.716 3322698.83 3229517.014 3336016.633 3233285.455 2743919.354 3340112.456 3566181.195 3657982.337 3435498.647 3034214.85 3064767.989 3313363.755 2797790.907 1704358.654 1909758.651 1836263.713 1673660.956 2424976.623 2259417.124 1667219.933 1748620.699 1733167.502 1800801.152 3240488.141 3272562.346 3202945.951 3264163.46 3299868.15 3148605.989 3180957.038 2809649.776 2805528.317 3464381.107 3193069.592 2984001.726 2994557.197 3441508.699 2890764.6 3139837.328 3302707.421 2955987.567 1344481.812 1371723.278 3074480.489 3469870.537 3023759.963 3450038.533 3274670.516 2784593.814 3286090.311 3085003.467 2637119.73 3150253.078 2892015.27 3319164.013 2529481.868 3027347.556 3082087.837 2728231.464 2775903.137 3052209.858 1445620.35 1414425.09 1386490.865 1235005.475 2014642.294 2705924.07 1441060.724 1683021.397 1555397.862 1539478.945 3318028.537 3005409.659 3473759.928 3289782.411 2963772.893 2984641.226 2889202.283 3341717.247 2869898.695 2706505.736 2809297.858 2979331.301 2864156.592 2702271.188 2880262.642 2708380.317 2766886.864 2983913.691 1310435.833 1569480.929 3112983.61 3100138.802 3059059.09 3131912.571 3043823.188 2972225.339 3399544.037 3471154.554 2990595.799 2914271.14 3094769.516 3209056.704 3265257.94 3060109.493 2992938.392 2649353.274 3126579.48 3189773.385 1020872.601 1129013.74 1468040.358 1436869.973 2650638.95 2058342.471 1594633.069 1606125.012 1830066.995 1702434.87 3049075.424 3126581.996 2781319.811 3187788.036 3252893.3 2994718.841 2626923.852 3102597.889 2906590.068 3359177.357 2596827.546 2664544.834 2733344.794 3254833.706 3471515.176 3118433.732 3021906.939 1737326.555 1567370.926 2929730.05 3002806.668 2806961.347 3080709.085 2871106.815 3183203.587 3547697.325 2653852.988 2676367.782 3266946.434 2880798.038 3175036.911 3128168.982 3237904.384 3599017.621 3234192.077 1360604.417 1329623.963 1376388.628 1440237.51 2073328.585 2658595.136 99.141_276.6 - - - - - 99.141 276.6 4 99.1491_247.5 2414501.93 2416736.861 0 1794537.601 435545.989 519740.0061 828808.6509 769069.8064 740353.7715 855657.9926 699854.4309 652062.4844 674148.9907 568403.0967 823366.8766 666993.8522 589075.7431 926108.7072 786548.3611 856111.7589 1021571.305 705488.7215 744542.1681 591186.5806 597170.4485 472465.8943 1147120.568 1072090.515 996584.9247 1058595.089 1248610.887 828079.0171 605051.1777 754730.6052 839325.5165 367158.527 1053944.84 940852.5348 708816.8592 708732.886 612486.8489 676670.0527 487869.3781 506658.8478 745135.8897 705531.9521 0 0 0 2000837.077 0 0 329955.6603 495428.412 469350.491 578443.012 621952.8716 1027963.07 648528.6312 452450.1779 571254.0008 730289.6707 296159.516 1674737.743 869199.0743 1097658.417 902434.6329 593936 747260.3156 762681.5928 1059583.411 1346508.46 270612.8758 314644.018 1101916.593 1050531.987 702585.8445 1485639.892 1250659.689 0 1606466.443 1203519.469 1008585.286 855113.7562 1089589.569 1280478.985 721929.1527 332674.1215 328670.3815 982791.7949 992190.0515 1399363.483 698064.2695 177021.9619 0 0 0 0 0 0 305989.9546 426604.9622 1225801.104 518654.2085 1078375.173 658277.3613 1635196.494 985654.891 1292669.274 1291442.91 1092764.643 768144.5265 925053.146 439115.2678 1091636.415 1283740.257 859370.8921 813053.1882 1410207.597 984459.0286 676709.6226 553128.664 605178.3516 816048.9777 347478.1249 741609.1121 678635.2031 628169.942 1199377.418 850862.598 864162.9618 636832.7335 1450548.972 593290.677 702376.4039 508081.4189 644780.0631 749240.8162 682293.0767 442570.2393 400349.0355 1317219.763 0 0 0 0 0 0 868602.0105 390034.5953 1313203.449 663677.5081 624954.7296 1123236.212 1026491.692 508873.1853 993001.2886 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5315773.364 5730483.395 5933534.75 2788483.817 2792795.864 6227807.271 6623886.373 6386620.254 5793882.735 6035911.701 6238662.523 7351227.517 7505082.769 6788511.571 6468610.547 6361861.585 6309107.266 6357401.769 5859488.247 6210928.859 6349474.397 6452305.361 6346348.422 2705574.791 2519718.086 3081277.942 3166805.749 5749097.191 4138829.674 2874310.747 2741633.238 2933111.531 3134516.625 6126081.354 6161749.202 5501028.321 6595498.824 6425087.064 6378320.587 6127097.3 7069725.364 6583951.551 6255985.951 5688008.92 5317818.743 5939386.15 6433447.679 6087980.664 6248038.306 6231649.003 3200869.921 3229378.839 6606796.377 6808455.069 6410334.131 6822212.995 6079179.159 6415240.53 6854232.356 5596638.536 5916582.427 6908455.761 6201134.172 6146259.128 6247318.225 6795740.621 8154145.757 7440030.321 3376693.726 3014990.576 3594365.59 4195682.323 4132977.902 5210321.572 100.9528_275.5 - - - - - 100.9528 275.5 4 100.9641_118.9 599555.2982 3048475.405 1319696.237 1205609.466 214573.3888 292141.1202 126969.7513 276357.9814 328005.2029 260881.0132 238707.0995 268150.2215 167609.032 190646.9204 200382.9972 270038.4857 352772.0555 238164.008 214012.5408 85426.16366 206891.4715 216530.3955 256372.6683 247850.6206 236150.6881 245498.6612 333326.2827 146304.1662 309423.4049 336692.6387 179300.5935 305158.8298 169725.5924 298074.0341 0 265426.3928 146075.1089 233583.6229 298123.2447 233236.1052 229088.7221 197602.6018 254672.8754 255769.9661 269278.259 158512.9458 805440.0172 783271.4304 1524314.926 2135839.272 989061.2222 964145.5581 257793.5356 327531.8037 271869.429 219670.7336 426958.0422 382666.7578 0 283395.4136 390096.7255 217058.0872 330538.2433 243763.7206 297552.476 154874.553 256652.9175 226866.7647 172421.2146 246175.3941 157376.2567 129051.4986 272014.7533 243218.223 238388.1415 230464.7802 305977.3831 172187.6325 152760.9714 157213.5644 178391.5598 236404.2883 245074.1199 164894.1278 184713.8733 352805.1072 93544.88731 254128.1747 246098.8331 282949.8708 383778.311 101370.775 134483.0807 253482.3679 1046232.842 1051421.627 2627179.117 2396926.737 1157233.663 1141966.534 268476.6889 202876.2963 261796.466 239148.583 317962.6981 133285.9664 270936.1013 119028.9986 263898.4203 194531.0523 103450.8023 254915.9372 330899.1569 264913.6157 171435.8072 287160.8867 305397.3629 420944.073 277411.7028 441032.2109 192090.6996 188933.6326 358647.8302 454209.2526 274647.3362 194534.8283 354902.4318 325315.7621 248451.1242 122191.4598 150650.0147 352206.7519 45306.68334 182593.9659 239798.0491 147597.5959 252931.9369 60005.97864 204058.3533 243797.3363 191296.6679 429846.7215 997917.3958 1074215.279 2323072.442 2653469.797 1195656.966 1160662.845 376302.6226 360710.5792 380174.7718 193238.6472 366465.3087 0 552099.6165 310694.5502 407449.393 447994.185 0 340306.6317 450480.6741 446597.1882 425490.6092 239055.4194 272091.1469 0 297913.0331 276699.465 293163.48 207786.5446 139126.3353 174074.6376 160416.6614 293164.4247 167628.8494 65548.17766 259042.2754 193048.9957 280385.9779 203204.9146 230988.5008 164238.2685 218551.3321 398364.072 212646.8654 202604.0761 278000.8095 865215.1396 785298.4188 1761713.939 450069.7232 100.9641_118.9 - - - - - 100.9641 118.9 4 101.0238_39.5 8060183.494 14503503.07 17439739.15 18702584.76 11829263.53 12057969.89 9945695.366 27081043.94 12170182.69 14883020.17 16223064.77 14286384.79 82156260.87 17492756.13 14489337.52 13060626.47 17153661.61 15875952.28 17003089.01 14258212.7 15378546.46 14779104.61 11602906.35 12330374.94 11771131.07 11525554.06 8849720.204 26349807.73 13910590.39 12069932.31 18246137.24 11956972.26 24829706.23 9221344.597 8132659.403 15995965.33 15608331.62 11881046.26 11251992.49 9577958.385 12031907.16 15682083.85 13096811.3 12624237.06 11745305.3 12873345.44 15413760.86 15241435.3 16782263.48 8823807.418 12352061.69 13712159.92 8130611.689 8859613.155 9188801.819 10955386 13439254.24 8115153.914 29238584.24 21301444.77 9321739.214 11081845.95 10252892.94 6926726.286 9517335.211 7595632.681 19545738.1 14649818.1 12505213.33 14744303.88 15246177.04 10575182.21 9202564.742 7913060.1 13326460.7 16707031.3 14485025.19 23174813.03 54677607.21 9689422.001 33979914.54 10775430.64 39310818.63 12263254.19 8507450.129 49213285.35 20008934.29 11669918.36 15217729.83 16889892.44 27410157.01 13837724.62 11657759.52 12252848.65 12961337.9 10854177.05 5990864.345 6355496.872 12179439.1 12648874.86 7632364.621 6895587.139 12688279.27 14128283.93 11788384.63 8881054.959 19584007.61 11032053.1 14185926.38 14920144.31 798652.2139 17872544.06 22354153.55 21044776.95 27780717.63 10777874.89 16681838.09 16696942.66 9949359.615 17025699.05 9227085.95 5669517.953 16820094.67 12494588.75 30635048.32 13725309.01 12334841.62 2821066.194 12895214.84 43767868.21 24413286.76 25369913.09 24233763.21 59720552.66 17379964.39 12275990.56 18693158.29 16971152.08 21721091.55 7554611.945 10530373.41 12399843.11 11351251.05 11609133.6 5389021.845 6039333.769 12325166.87 13704192.57 10011454.4 8424712.307 31594171.91 7740289.713 12019161.36 9694182.185 18429453.26 9934077.826 50615053.43 9103352.352 11169444.91 15938941.32 17246233.21 16195301.64 53431654 10035250.46 10384545.28 13892972.19 15447519.18 5771395.13 7495824.606 33136190.21 21238343.44 11772613.75 8460430.343 7637606.926 31146693.38 25853817.65 11433088.36 13127118.39 23010513.06 15888690.08 16548789.88 17931225.83 13319223.66 12303374.01 27484084.34 10203071.92 10237847.52 10683349.96 12186827.52 7436420.557 10770258.7 101.0238_39.5 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 101.0238 39.5 3;3;3;3;3 101.0602_186 9387862.713 3696286.141 2626001.075 2630402.113 3209728.949 2344278.784 3857283.045 3605264.311 3700773.726 3383742.082 3388593.923 3316164.397 2357070.801 4907965.542 4346202.675 2259751.635 3887885.356 3310609.722 3152323.581 3134073.897 1773511.502 3109903.379 1864741.377 3118059.208 2638123.069 3220115.85 3439482.141 4076930.969 4155808.456 3358853.988 3860729.455 3369134.489 3144886.755 3248784.533 3208754.586 3486305.045 3225225.785 2985799.345 2644086.463 2363946.382 3482499.61 3701877.671 3662416.934 1963001.262 3215553.25 2003146.287 1269102.169 1721080.425 1594442.05 1054801.243 329902.4897 1973680.453 2680868.111 4580516.79 3874979.726 4932359.259 4769005.34 1599387.447 4176784.005 1604865.345 4035260.661 4177313.667 4061354.523 3945551.003 2962337.967 4305756.153 3935131.62 3939153.877 3774820.303 3891098.122 2054394.299 3736302.175 3237320.9 3143281.452 2363262.761 3240621.075 5182883.901 3145304.564 3457063.38 4444557.934 3316831.951 3030605.942 1455079.411 3551052.867 2764742.711 2982842.193 3258245.074 2353155.638 3199369.905 3082935.112 2644309.292 2747601.45 1961173.817 2474943.425 1680394.649 1639159.345 923631.1161 1403767.911 2560834.015 2622507.86 2675837.329 3242049.898 2903333.791 1253150.434 2600448.81 3154711.959 3868774.182 2200766.502 4503426.051 3482427.883 3373858.048 4418223.894 4410155.38 4630413.91 5024739.626 4356455.811 2069029.674 3345404.07 3140711.57 3557851.742 2706394.964 3538884.137 2980301.231 2683002.441 3662005.226 3107717.875 4138695.025 4468514.178 2743006.125 3481564.317 3745067.102 3607134.746 3830771.934 3633054.57 3897593.976 2441888.112 3252365.997 2958511.617 3893965.8 3774219.3 3917593.491 4482003.538 3513678.169 2809458.71 0 3276809.839 2860958.897 3182660.916 2752501.547 3640664.168 3733612.45 3208422.421 3203597.155 3102968.784 3011539.518 4085330.487 4528762.374 4826251.472 3202034.315 2866930.95 3041762.243 3730290.889 3712227.423 0 3715239.585 3387051.783 3293407.615 3185470.859 3251661.326 3978861.005 4828144.831 5208423.755 3473785.667 3026016.373 3025975.19 4345091.799 3651079.752 3725825.181 1806975.333 3224536.561 2635598.529 3058507.855 4645697.6 4250360.508 4304933.694 4099258.236 3150499.162 2560585.939 2621828.119 2693256.21 2421315.311 101.0602_186 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 101.0602 186 3;3;3 101.0602_264.1 2677693.678 870003.6442 1455786.51 728073.7076 1319059.098 844347.4614 928503.4395 1137169.934 1248142.995 854670.593 1348089.048 647189.5945 700105.3893 922964.4606 1042617.912 2144083.859 1060241.796 1411653.887 1239046.648 746401.9055 513122.8512 1045954.784 1339745.551 645945.6797 732395.565 681337.0774 717180.8876 536894.4943 914055.6673 1070340.258 836504.2533 1002503.415 728587.8327 975456.3931 1221324.156 396036.0725 900035.2712 545072.839 971321.65 639437.7474 964508.2295 852740.8119 1198500.163 1287578.433 1051158.406 682638.5321 722729.31 407783.6447 1636533.003 2149399.955 1044044.952 712546.2537 1268071.401 1444446.582 1193922.982 1269225.299 1025911.899 933730.0596 845913.6926 1006906.544 992262.4929 1193767.489 1065337.469 1793471.368 1366583.426 1060778.569 656231.157 727315.5746 1001764.232 1763389.544 769562.1105 1503916.141 945128.562 545460.6249 320374.9069 796407.1407 1674889.925 994207.6128 682889.6374 964916.5923 952803.1562 1510341.79 673535.0533 1121677.578 770744.3565 607901.6402 851661.9261 526323.747 657309.1853 805919.9273 800818.0522 817594.8152 769974.3959 1727816.278 644639.018 371106.4341 541824.6764 630671.1012 1867002.043 1203205.178 1180249.391 2143353.288 534220.5493 740331.4246 1013041.028 1218312.552 1037282.55 1021774.1 998746.2996 957182.661 1194608.025 925608.2595 742708.3155 1086688.402 988326.8949 726757.2981 908198.392 685982.9362 996979.3692 701705.9933 983674.4552 959295.8239 1844181.219 716308.5639 663377.1965 867451.2136 1171169.134 969688.9988 954436.1693 908834.5823 823359.9824 531648.6046 480281.7217 1088467.732 794223.9925 734913.792 888479.8308 858713.3734 715626.1138 1070840.396 794538.2724 1723370.397 1276467.69 776331.4978 1426857.547 954135.5209 848512.0069 830879.8769 1042651.957 1266136.046 986258.3307 1108926.439 1123384.944 891135.3836 2237851.391 1905309.969 735888.4259 689986.0409 762952.8338 1170315.983 1770619.296 739616.0129 652987.6182 816575.7164 657972.3449 690706.0052 1401244.521 1573615.344 919447.139 745068.4365 929024.902 990778.8576 861342.1991 808844.9602 469941.3667 442019.4365 836156.9725 817597.3755 1307303.64 726516.3003 994342.5409 982259.3582 688176.8043 859219.1439 1002853.414 821201.3935 933589.0278 639935.9344 1038832.043 1128207.399 1083773.387 101.0602_264.1 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 101.0602 264.1 3;3;3 101.0602_42.1 1345320.033 744840.655 877675.4048 395472.5815 308099.6102 308237.3045 545621.6789 463643.1502 254273.8957 325864.4391 712494.965 309841.7545 3343320.719 138786.642 650056.2749 167254.793 249310.6685 172522.8743 465028.876 805324.4263 303488.2684 1210762.404 181495.6683 900896.4404 354922.7489 409274.5916 409674.9249 132692.3951 255189.591 1057958.584 690080.8292 723298.8663 444509.8782 958699.7064 221526.4557 1573375.761 799216.2967 339303.2309 256747.8596 588281.1238 929866.3539 964897.3657 199708.1452 309815.6889 367869.9778 404337.9966 1143237.242 533374.8208 691403.6576 842050.8689 702159.8631 990008.1751 233444.722 358009.8261 1275576.61 399860.5546 624705.9979 317219.5782 311758.9511 2356933.125 375407.8717 447268.1602 58787.40019 1003776.766 898884.3922 1175595.753 250402.0259 290871.6714 312066.397 2163367.88 681017.4171 1310841.487 211437.4113 215095.6022 518814.7707 264920.1897 389272.3666 492951.9221 224797.1133 861516.2113 314854.1836 329496.6413 412810.6749 1040846.157 371164.2179 1605212.291 351148.7274 814091.987 515434.943 460538.5367 302406.4326 162082.302 301883.2898 437132.1393 862798.6208 407185.5919 372467.0546 495143.9481 956979.58 371953.6556 457858.648 149038.6088 520899.8825 306868.4434 415008.1777 547449.5443 616259.5686 201796.8372 462732.1168 374522.4617 1123862.057 26309.16239 514921.853 582715.9409 1185274.335 0 160047.0368 371218.2905 1102239.903 244719.0714 365284.357 298296.966 1044035.823 1460340.209 579500.8262 413385.2733 1240548.627 694502.6709 423336.6951 571214.2433 1006327.288 332642.9673 670649.78 2696956.647 1640324.376 695502.1794 27574.54366 406323.0019 1267896.771 324190.8084 588072.736 250705.7471 407159.096 350044.8779 441313.1502 365017.7289 433600.5253 404928.6136 360546.7214 609876.3398 298068.183 474226.8351 192931.9874 968154.5617 1465449.032 634998.9005 1910358.81 678264.3976 348667.3455 313010.0633 3490790.516 565451.669 433926.4731 472213.6846 672682.103 461219.5714 641864.2354 375996.8376 478620.2664 499996.5027 746059.62 190042.8322 249715.2189 324583.2845 584579.4721 1057098.4 368787.358 401998.5953 439070.4462 577250.5954 606417.654 327535.6499 475903.5028 202651.3606 506448.7363 328631.6134 366100.9226 854784.7528 747100.9928 439327.4373 560662.6948 101.0602_42.1 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 101.0602 42.1 3;3;3 101.9236_177.6 619378.4899 538862.0325 312567.744 372689.01 516097.1135 713966.6667 759434.7274 840327.5462 243007.7529 658476.8956 627155.8266 520455.7089 518828.8078 589049.7556 380491.5375 589598.2537 420898.0616 627168.7219 311642.8845 493315.4007 373242.6062 244267.2892 395048.7782 364564.1013 175293.5823 230582.1275 462414.1772 266770.4046 306332.4396 399654.4826 312081.9229 502778.117 351902.7626 218305.5472 418034.116 378809.4568 544347.3131 269436.723 474977.7519 333939.9757 271878.424 280592.316 159442.0182 377406.2734 343336.1165 305949.1807 242055.3036 376611.5659 295713.649 371057.1597 214909.8277 269723.4451 569750.7868 354647.6661 388212.1382 910566.2512 642519.579 411022.4956 411907.053 578157.9653 729503.414 497911.3801 637342.8354 320361.0054 421891.6805 569611.7144 532982.706 177511.3321 402999.7078 481915.2212 401470.2635 380455.8472 409535.0554 471189.6975 184659.7987 244069.1614 232945.481 491938.323 206314.8661 438715.2147 463206.796 288291.7389 310622.7551 493282.455 399662.6743 311019.8529 418080.2474 401430.0243 437949.2571 367468.1014 431449.5601 323390.597 375204.2727 156720.7024 408079.0301 406477.9317 504014.3322 325079.894 335392.2578 401228.5969 337677.7199 271633.7087 260326.7985 358005.7221 447303.3122 550369.9561 545482.715 607896.2041 336114.3014 407453.7737 256183.6861 315215.6461 162906.1292 570234.5254 427497.8743 582186.8934 488656.4253 462315.1929 529235.1316 390628.413 352939.3059 445938.6605 376380.2528 521929.561 468661.1259 291636.1324 510946.4483 556311.9437 386634.5539 652355.8501 502562.6212 308041.518 411137.0152 637663.1361 302313.2582 728910.6356 394936.0958 337506.0253 366209.3055 422623.813 290413.9659 246985.5563 426995.2578 90251.87504 540332.2325 396920.3482 282626.2531 335184.8711 290635.7083 421381.2591 489403.0403 599674.664 365910.325 355409.3815 303317.4572 358369.907 577725.6634 492305.9823 582327.317 463811.5521 409925.5018 622307.3006 487474.6645 308564.2463 577386.8585 542842.8189 601835.7171 389990.5826 439318.1668 450653.0658 523065.5845 243607.7791 301023.4936 237000.079 695727.5296 393552.7211 504233.7899 289320.6631 284941.3084 366170.12 357043.4791 428295.9593 362325.0861 230656.861 269982.6699 260470.3539 231463.0292 415537.544 510569.9774 422192.7839 537811.2981 101.9236_177.6 - - - - - 101.9236 177.6 4 101.9802_283.9 79965.10032 0 0 0 0 152459.7019 196523.4512 364412.2862 468568.1224 371035.1296 685070.3506 484094.3548 575953.5606 490222.898 436104.8204 422065.6514 451015.2587 314154.9541 833436.6653 332768.4821 425360.0328 804485.4971 474169.3252 325105.2666 865027.6573 679401.5067 528752.3051 303202.8205 333321.8383 232477.0336 215153.6293 291453.5627 285694.9642 319525.1366 411676.2397 438978.7864 378704.3288 363821.2071 108579.1038 139426.564 168898.0484 151805.4044 233838.961 235779.8701 215242.6034 326968.2584 0 0 1894944.987 0 0 0 0 0 0 391069.4656 406608.7648 495489.1838 522888.9912 575927.9544 721012.3813 646858.5944 645252.3724 316252.854 287467.7661 311537.3961 507937.5952 149341.8506 504365.0701 458773.9005 441704.0651 357825.0284 611385.6294 783562.5333 589558.2883 567883.848 303702.7637 230495.4321 232765.2432 368423.3412 259902.0614 148017.7305 223442.8868 419724.2056 439252.3022 314708.5569 449643.4345 209876.7712 403161.6183 402339.0125 539312.0566 460185.1741 790185.4276 604952.332 0 0 0 359910.722 649773.4586 17190.87122 6588.548643 65143.16488 145857.8466 133195.5406 75509.41336 293243.4791 847764.2314 392486.0635 325921.4078 302062.268 267062.738 256764.469 448076.7756 261807.7204 185533.9509 235687.1308 216637.6403 627265.2559 459186.6781 203486.2943 602157.3542 513676.1231 374387.4613 630013.6858 234729.6505 453563.7474 304181.991 221377.2501 722225.9588 455800.0654 228038.4125 327809.1766 323860.6004 415550.8737 287847.5586 541954.3393 170513.3759 188398.9758 211068.6812 631714.4081 594540.7716 543561.9503 129280.3361 338316.74 943134.459 571683.7688 571812.6232 83596.28696 378798.9885 94976.80851 419227.7584 315188.5473 183840.824 367703.2391 268955.2711 395833.6189 466951.5446 266919.9912 230964.3668 302767.3617 316640.5491 493488.0077 395148.2805 405936.5027 442564.8089 370903.7289 317324.8103 446913.8127 461547.2005 117554.1971 549369.3401 310527.9771 873612.7499 346969.3973 236936.9089 462215.843 418095.4017 78248.62805 355684.1007 290487.8216 411806.9846 167646.9112 1143518.118 77625.76453 775155.3438 234441.4156 211239.5477 0 79717.32567 83382.60681 81442.92419 101.9802_283.9 - - - - - 101.9802 283.9 4 101.9803_211.1 118218.5733 0 0 0 0 368970.8834 367549.6748 0 897887.3149 3714181.644 3410067.546 2396747.517 2353435.573 4426326.835 1662043.661 1517081.731 566329.7393 3167246.707 2056913.693 3047563.242 2810982.514 3130754.086 6834761.783 586296.4992 5391507.796 1275196.418 4894297.364 2037388.552 942456.6088 840010.039 799366.3445 3738463.089 4231404.618 2671117.125 2577480.846 1497479.633 2674766.928 1694558.395 559508.4534 691684.4148 0 316194.1987 449722.0205 397659.3155 4420846.486 4545051.209 0 0 0 233776.1174 421923.2481 250636.6074 658107.1965 0 499364.0497 865578.936 1580243.949 1025204.183 1696002.785 850218.1214 2412281.337 1062248.609 0 2796900.124 836180.5321 763138.0143 722907.8336 2077841.502 1203315.372 3208675.192 1018405.272 5998683.772 7735145.334 6390803.651 1556830.674 1714299.308 985147.1343 924490.0594 0 628441.1011 1151651.976 1294439.053 1611349.244 1251467.259 0 1732375.343 0 2786160.644 2868226.249 1482602.773 2623146.65 2876452.446 4511509.165 4278519.266 451424.5059 231086.0821 243041.2581 0 0 0 0 0 0 1264454.185 842466.6049 1323718.622 1401328.25 999905.7857 1521078.412 1198659.812 1685370.095 2326158.734 1299081.361 1606376.374 1633114.88 1355740.417 1296366.936 0 1374336.662 2570358.836 6519731.952 1369825.3 2194264.411 2022322.432 2814226.99 4683700.42 695632.5485 1763786.646 1350706.406 1493444.734 2658674.01 1477474.665 1392806.619 1330049.237 899364.0347 2455325.444 2828984.393 3129423.86 1597674.695 1333091.553 5962222.955 8651700.211 523835.3685 223493.5335 0 796074.2928 0 990562.0002 648145.5853 1450318.612 1044940.556 986843.3005 782326.0712 2736541.383 2529404.023 3024101.807 1427927.627 1276285.193 2839199.691 1848789.053 1847573.48 3871406.243 1862687.52 2433681.599 1764778.949 3671813.863 2194594.361 7307884.74 7322810.842 738777.4721 1027945.049 749006.9719 0 0 1058767.303 1228388.644 0 0 2035010.918 563519.8423 697120.5492 0 812123.3077 741819.0214 1917621.512 2789045.538 2952985.568 655903.3683 640855.2901 530443.3864 0 101.9803_211.1 - - - - - 101.9803 211.1 4 102.0272_115.9 461121.849 404643.7223 418565.8343 335205.4006 316736.8457 439414.8821 400533.5415 508730.6978 476172.8286 375419.0717 830854.0438 470153.0411 422788.7004 508556.9484 773806.3213 518427.1739 726035.8099 457814.0631 422111.8332 636824.5537 818560.6436 877164.3047 359099.2178 523256.9039 618541.0796 658053.2061 724988.7808 769957.1423 596315.0049 806332.966 398216.505 400918.9379 911242.3554 457815.3222 729324.7099 886609.7255 729279.6358 786839.2896 617194.144 477241.7651 497591.3463 719949.9221 753915.2875 1145039.812 1169801.117 688444.9994 807360.8574 427325.8263 703736.9619 373395.4809 1153246.093 920773.2504 650659.9655 401164.3405 986491.6791 667653.7459 1235800.668 1107553.002 833779.4998 994384.9875 537018.7073 1102404.302 704415.2586 345860.0018 554467.6479 328778.5331 721574.1796 612618.6137 567679.2323 327359.8257 236007.4225 328923.2017 499703.0868 287026.2959 289614.6351 727733.5123 145331.9591 538632.2396 572494.9215 557473.274 444976.0576 444697.6389 690120.3658 415426.4781 642530.2058 555050.7578 603460.4789 541109.3477 592970.9838 608120.9223 518708.9205 593022.8461 717089.1126 447071.3635 383324.7265 386946.9 389686.7317 405604.8416 279001.37 455184.7859 411952.7558 356683.0791 1099544.237 631720.3751 317956.7578 759142.9466 469152.791 298031.9225 588413.6016 411836.244 714776.5753 463227.6168 541773.7115 483210.0486 923154.6173 584742.8206 700662.8204 778197.6807 659378.5158 708531.5432 336752.528 260428.5111 752249.4055 368562.8852 790340.8474 769741.5626 384358.3668 630360.4846 766048.7983 585497.7291 1066239.012 558118.777 486057.7727 498684.1336 834240.7319 377034.3916 528827.2729 475506.6407 1164648.388 657341.9776 702775.421 710263.8317 429538.1223 646710.8262 504196.6802 684609.4418 539961.1328 379406.9153 271499.5804 744009.9201 704109.2094 345901.1774 409717.1748 595552.498 952374.6312 619046.9148 634975.7142 633476.1646 595664.5425 508553.7202 986445.411 745335.9814 560873.7059 789838.1489 849870.3335 992328.3523 435022.7777 472321.9666 291124.0428 519489.9109 241164.4222 398977.3633 634318.3058 564033.4425 507341.3099 600054.7613 633019.9545 429407.6992 397879.4071 572586.1765 715680.3191 668525.2258 703973.0692 849973.1414 717555.7601 906919.8843 879481.8206 493996.7638 469498.7652 312468.1279 501219.8222 102.0272_115.9 - - - - - 102.0272 115.9 4 102.0457_183.8 270421.842 529141.4669 100489.8834 461079.5949 742709.258 769741.4745 358063.2825 600956.8317 349432.3354 478366.7116 727638.3026 660151.1005 627807.6637 568233.188 401764.5069 501263.0486 512696.1926 781646.9968 478137.2173 723189.7878 579701.0519 964522.1842 869822.3152 889195.7436 849307.3317 869944.0686 536508.4827 938641.6429 739532.7706 668750.1301 830867.7613 799353.2442 757706.7254 945354.5844 955090.8096 609228.902 857631.4041 806558.1816 622310.6994 822520.9575 1003736.749 1150241.295 662118.4613 923757.8328 695266.8407 890120.8827 654452.3555 835105.7766 414958.4046 815656.9617 742806.857 1082249.157 947183.1898 1080483.241 1124435.314 1258339.994 1076777.453 935648.0671 1206742.558 938829.352 1159602.085 1288883.227 942906.2462 416150.317 366723.9044 261837.4444 439665.2041 493973.4525 529851.598 316543.9464 524627.9125 591866.3572 555853.0006 709301.1013 438497.3273 389838.4294 536312.2155 652251.7294 380349.9245 480329.7732 295600.9711 596952.723 480410.9526 624762.4765 688198.9301 716875.3003 496160.5529 464408.062 516892.936 652137.0766 543855.5769 577765.3847 626254.0167 550983.289 232356.9233 475372.5565 415706.7294 525944.1421 395783.309 94982.17001 750399.9779 640072.7033 694361.3241 497779.3521 632335.4089 759241.8967 943812.6445 614226.819 596310.6879 969643.7588 487709.2771 598045.9508 942648.9397 486682.5314 906647.9404 331602.3019 945572.5243 563169.2694 801430.0014 899868.9121 669094.1591 801185.3996 564215.261 821711.8101 579469.6411 772661.2038 806750.1465 639841.7527 450513.69 701973.2964 842404.2723 592349.1681 606588.4395 1081752.844 782383.9577 719611.4811 876695.5207 820954.5068 854970.2704 781891.621 1021623.992 768484.8462 383349.1228 389112.1472 449483.3636 302505.9281 268827.4234 466232.4228 794757.8398 478985.266 547689.674 695726.2631 850113.8359 633926.0111 599422.997 949118.7634 256219.1319 571115.1093 647467.8314 677584.6331 480114.2221 783212.689 862450.3866 820720.5998 606862.1555 897907.5221 701836.1929 721421.32 641016.7114 769062.7828 605515.1607 770477.6119 397425.0521 858465.9307 814977.7019 550766.8465 933341.2386 1131399.143 601792.755 899672.8282 799373.8005 528249.5022 770119.0594 829004.8603 348661.4974 629780.045 762734.4106 95117.98502 428915.9015 588217.8251 903480.8343 102.0457_183.8 - - - - - 102.0457 183.8 4 102.0554_22.4 2304917.009 5696484.512 3948531.623 4895898.996 1032276.826 587028.7626 0 0 34148.12394 16174.70979 41619.92986 466501.4276 690295.7479 0 0 59637.38511 96378.96091 41536.86658 33267.17633 0 11876.49851 100595.1127 35441.37662 5035.446563 478854.017 506395.644 61419.35606 33983.87947 30193.58386 33743.72369 0 0 113419.9834 74263.04777 13063.7263 19820.20928 50063.90244 69542.74451 21195.89788 79139.69068 0 25979.1887 67523.88009 0 955333.122 506333.6602 3759449.725 4500199.06 5919274.293 7552067.511 5075059.966 3350199.17 185562.3491 195169.0493 148693.6662 93934.93074 124560.2564 117084.9918 142559.1667 115616.5002 152952.9087 159793.1696 208389.4653 160414.3847 157151.1909 168309.1147 111599.6476 147265.4519 287490.2546 185507.9202 115672.3805 1373373.588 122990.527 140173.7296 195351.9304 132304.0369 125725.3976 320924.1114 128920.7367 150087.4088 346364.1775 270711.6402 154749.0623 274737.9271 132642.5846 197612.181 139295.2472 117228.3212 158845.0182 173348.1419 135878.564 139743.0156 481520.1985 348582.6993 3851995.494 2754191.507 5336011.689 5438788.348 3517790.526 4183747.806 105991.188 141364.508 127546.3242 219384.8207 289657.9266 155508.6355 118048.1769 137715.7691 369839.7224 555496.9152 183568.3637 118960.0869 142810.0136 131178.5827 201903.9814 109875.0458 195455.7886 250191.6321 219081.5831 181166.6344 116559.0901 126244.0141 365061.8998 97274.93949 305292.9721 287441.8753 133264.989 126103.3822 265497.804 627993.0307 165850.9405 143869.8801 221948.4232 119551.9129 190336.2744 129179.339 131138.2976 389678.7098 136244.9938 194410.5712 315263.1885 298126.2381 4333268.091 5027399.728 5539655.487 6195716.417 4356566.23 3758204.417 75371.37671 0 32371.32166 0 11298.6347 0 472612.7129 0 0 53000.75459 219010.0759 0 43338.60656 66630.58376 23057.8761 89966.00356 209984.699 39726.36498 26317.23357 0 0 0 20294.27549 40117.5808 0 70418.22198 155753.9157 98471.92763 45675.91202 0 151511.4077 91851.22708 80039.71516 68302.77585 207215.9875 0 1016497.955 272698.1751 191531.1137 3467865.128 3954706.271 5343792.854 3540559.718 102.0554_22.4 C00334;C00334;C00334;C00334;C00334;C00334;C00334;C00334;C00334;C00334;C00334;C00334 L-3-Aminoisobutanoate;(S)-3-Aminoisobutyrate;L-3-Aminoisobutyrate;(S)-3-Aminoisobutanoate;(S)-3-Amino-2-methylpropanoate;(S)-beta-Aminoisobutyrate;3-Aminoisobutyric acid;3-Aminoisobutanoate;3-Amino-2-methylpropanoate;(R)-3-Amino-2-methylpropanoate;(R)-3-Aminoisobutyrate;D-3-Aminoisobutanoate;(R)-beta-Aminoisobutyrate;n-Propyl carbamate;NN-Dimethylglycine;Dimethylglycine;N-Methyl-L-alanine;N-Ethylglycine;HBA;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;2-Amino-2-methylpropanoate;2-Aminoisobutyric acid;4-Aminobutanoate;4-Aminobutanoic acid;4-Aminobutyrate;4-Aminobutyric acid;gamma-Aminobutyric acid;GABA 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=BTCSSZJGUNDROE-UHFFFAOYSA-N;InChIKey=BTCSSZJGUNDROE-UHFFFAOYSA-N;InChIKey=BTCSSZJGUNDROE-UHFFFAOYSA-N;InChIKey=BTCSSZJGUNDROE-UHFFFAOYSA-N;InChIKey=BTCSSZJGUNDROE-UHFFFAOYSA-N;InChIKey=BTCSSZJGUNDROE-UHFFFAOYSA-N;InChIKey=BTCSSZJGUNDROE-UHFFFAOYSA-N;InChIKey=BTCSSZJGUNDROE-UHFFFAOYSA-N;InChIKey=BTCSSZJGUNDROE-UHFFFAOYSA-N;InChIKey=BTCSSZJGUNDROE-UHFFFAOYSA-N;InChIKey=BTCSSZJGUNDROE-UHFFFAOYSA-N 102.0554 22.4 1;1;1;1;1;1;1;1;1;1;1;1 102.4283_271.8 5448328.861 0 0 0 0 1395767.878 1735803.225 0 1567076.196 1184127.386 1178819.451 0 1506673.793 808160.4609 1429422.251 998351.8582 1109543.583 871403.7797 1169730.264 1405890.944 1500027.762 240748.0395 1009146.904 1633585.873 1487229.729 2148805.968 1014758.92 1001821.665 1156682.558 968592.1894 1924985.016 1257584.313 1961039.59 951765.6851 1162640.382 1243762.902 1536684.909 1687360.379 1063154.858 1094873.197 962980.7184 1465226.605 1111236.351 964089.5948 557643.0225 1378492.069 814791.2201 0 969150.7184 870464.8285 737001.1689 728672.9643 669470.9048 1006658.722 587839.3073 1917837.001 1188050.605 1123537.198 1514125.973 1566090.372 0 1595241.132 1902233.264 2750268.417 1242951.383 1906322.16 1400313.846 1244454.647 427125.1631 1683403.085 1155929.036 822006.3962 1655998.315 659450.9361 2083909.187 217810.7813 1346158.245 2346588.805 1124349.296 847322.1759 1738463.96 1799633.862 466218.6418 1485725.768 1744051.816 2184812.521 2019254.19 1667006.617 1730185.892 956432.3515 1949087.941 1154966.31 632716.0284 436971.4796 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3640759.791 3281196.522 122499.0294 873503.9057 1975887.399 1306407.934 305223.1269 1976897.617 264733.4369 275966.2186 2001173.927 1160482.734 210427.7689 330848.6849 2175061.002 1613507.795 2439802.328 2540493.217 1891002.757 156009.4894 155067.0768 1602407.65 306847.1888 627531.3289 1343984.924 306497.2806 320534.7353 4352902.326 2871720.949 1463105.075 327080.1764 2376024.719 405817.2788 2734779.749 376178.5695 359845.8112 375049.2896 669345.6981 2970763.852 1315941.027 412826.9045 4299194.448 1952671.507 865313.1779 2714174.942 2991853.744 2008250.618 396510.6641 248540.9508 3559301.048 769316.9706 791494.6794 2471364.258 3079554.295 1797564.07 383421.8044 1730326.071 2619236.55 389298.7793 361019.5881 758872.9856 816895.7238 4748878.085 1647373.552 2568245.349 1171268.474 1532048.456 985327.9887 467798.9014 403512.2031 4097987.494 453207.1829 3443866.818 2870760.921 534860.7898 1270317.245 529883.0114 609970.0293 534306.1764 658122.7329 1636239.103 981467.6194 572616.0781 566292.6399 667298.8712 572747.5081 528764.2709 573086.83 2186212.971 3120980.35 2202542.705 1884916.609 4386146.143 3045304.517 580496.2393 2982552.163 743584.2856 579241.4882 1998388.604 616675.4249 578246.0734 677191.3557 2786845.873 485877.928 549555.2255 2861174.989 839573.2742 498975.8241 2585679.425 537575.0127 1914261.083 519803.4241 3641788.39 2718218.281 935920.9645 1666938.751 2879637.202 1162217.198 1397810.273 2322127.899 1988653.081 2366025.641 1936725.839 1576132.394 354983.3175 2429227.188 1233909.39 663645.234 2429238.261 2152963.673 3516822.383 215018.4092 3409240.516 235619.9218 1613227.976 3327729.966 1400176.366 1952714.113 240826.1125 2342542.953 2802573.032 336230.6724 208370.9164 297189.7791 1422976.802 1188150.635 2810531.092 3695778.89 1395093.41 247297.1485 2950250.068 316897.5772 297736.4738 302094.8501 653261.0715 280319.5782 1762684.046 1961286.2 2766243.644 1339933.864 2088359.401 1361304.429 339670.1516 102.963_47.6 - - - - - 102.963 47.6 4 102.9753_24.7 8629672.319 7419448.217 6727187.796 7719666.905 9005989.039 8951442.547 8414533.808 8098730.98 7531994.59 8476661.729 8636964.991 7174038.072 6209826.33 8141294.603 8104502.426 8713055.68 7699910.326 8207603.643 9362647.992 8145588.554 9249613.905 9002362.733 9198626.288 9518881.966 8700819.105 9075488.081 8387835.403 8096490.701 8537893.338 8207016.45 8209013.373 7979690.77 8593339.481 8590957.662 9014718.481 8073947.377 9036097.769 8961131.059 8413512.647 8656110.009 8722424.056 8825629.426 7976232.71 8819703.754 9077464.307 9086761.913 8390165.813 7803322.331 7585406.422 7017555.911 8142403.862 8075336.222 7227650.206 7187203.81 8123122.541 7036430.967 8421801.861 9093601.652 7865587.449 7395991.054 8023098.856 9318204.282 9371618.637 8988604.886 8640054.683 8403515.657 7515861.329 8750042.754 9656223.758 9060022.454 9621807.732 8859583.826 7774851.757 7281645.552 8116719.136 9132123.918 9217152.965 8258326.544 8541066.491 8699703.077 8136154.459 8332398.232 8390546.269 9852202.762 7975469.398 8212823.455 9188284.223 9027791.039 9655922.9 8961939.693 8578643.307 8611198.447 8486567.334 8939675.88 8245969.233 7583014.724 6038194 6139221.512 7868138.282 8197576.17 7196397.944 6842723.039 8413878.373 8654543.129 8025393.375 9067013.72 8362650.22 10032824.81 9438697.753 7319896.195 8883317.896 7818489.656 9064483.4 8632762.649 8334817.392 8308850.483 9555327.491 8436102.253 8379702.609 8985329.053 7827826.246 7777029.954 8735121.043 8597368.233 7702456.83 7425926.632 8919074.586 7439774.857 8157057.47 7478395.467 9287625.091 8534751.539 7731819.879 9328713.778 9758662.674 8835452.314 8716261.133 9171455.538 9454895.162 9340152.673 8728389.957 9161202.074 7736543.774 7617500.859 6513347.395 7117879.726 7614097.429 7999103.121 7806613.314 7665490.47 8786855.387 7682225.13 7890849.223 8063473.31 8849072.858 8952212.33 8928245.297 8410685.065 7582743.957 8620580.046 10280889.69 9858216.847 9324979.729 9042571.283 8897952.897 8447815.383 8157692.586 7502529.03 7675438.467 8519065.452 7954827.055 8783432.081 8014753.33 8627981.771 8912100.82 8844313.921 8686763.948 7878027.34 6544457.362 7787397.124 8909219.441 8234971.881 8892366.384 8816158.952 9960964.562 8996134.407 8639612.796 7848316.431 7435423.735 6422048.347 9039607.476 102.9753_24.7 - - - - - 102.9753 24.7 4 103.0031_236.8 892682.678 1420310.448 1250799.243 2568875.815 1637451.43 2483696.54 734165.9161 773777.4842 1457848.687 1420414.959 951916.3406 1215761.432 963134.7353 1389373.28 754722.2447 1391720.98 937769.9289 1007861.461 1324528.095 932784.0029 1554867.793 1695363.899 887776.0529 979022.0969 3355681.912 3940548.093 841493.6581 1854839.86 1584506.774 1795465.463 1021961.613 938246.469 1268637.066 669926.0128 1340781.612 9057602.175 520508.7923 2092951.053 988731.5704 885780.0671 972495.9209 2122012.165 1679485.838 2288543.465 3538390.364 3699161.819 2195800.737 2313928.341 1825820.845 1086699.296 2178412.386 5583092.636 0 502030.6021 1325080.303 882782.1329 1104867.57 804912.8865 1118708.567 754770.4659 745962.4742 578360.1369 2409341.401 1176024.755 2856575.984 1028525.325 1024789.162 2051796.465 1109271.566 1532194.742 1042539.636 1050930.29 867227.4174 744547.3168 930871.1425 2411638.837 955382.2056 790701.2303 816315.0254 1129136.919 1001550.908 953279.8048 2636773.656 1552794.018 1765141.581 1668768.528 1967219.779 707118.2048 878649.4295 2531110.107 782064.2406 1635068.647 3606000.293 3824154.07 5307405.453 4138248.773 2101234.542 2500557.063 4513496.945 4188157.054 464245.6997 102771.3554 4899160.071 2498520.989 2358273.352 2221082.756 832535.3827 731527.0059 2436702.055 1665585.622 1796672.685 742091.8504 2541305.503 2298683.901 995625.8476 538394.193 751593.5291 2013563.797 1685545.477 2229412.256 409902.9199 472537.6902 464702.8493 1073574.543 1342214.991 2900178.49 718218.6777 1379773.933 2127735.152 1273816.619 2174161.624 994457.7717 1384000.809 622355.5783 1968599.617 652928.3371 683208.0512 202572.0953 2329693.296 342224.5587 2919469.617 3257227.568 2750069.316 1987057.325 790648.7573 889706.2331 3216521.139 5000942.162 269072.2422 385100.4158 0 476740.2206 347911.6098 441671.3485 1502870.1 1228895.07 819448.0482 1641461.479 668909.1821 770429.8402 1447003.554 1753691.94 2478658.395 1379554.672 1285848.233 1107539.381 1334866.736 572750.7878 458704.1444 2341978.461 2590364.984 1397520.957 1249761.357 1611619.559 2398425.713 2728853.885 2617287.173 1584103.706 2683279.281 2250288.595 1375113.971 1574200.767 1675974.38 2045804.64 1597065.074 2275046.973 2260633.248 4524550.106 2420107.552 1006295.531 1477607.578 103.0031_236.8 C00168;C00383;C01146 Hydroxypyruvate;Hydroxypyruvic acid;3-Hydroxypyruvate;3-Hydroxypyruvic acid;Malonate;Malonic acid;Propanedioic acid;2-Hydroxy-3-oxopropanoate;Tartronate semialdehyde M-H;M-H;M-H Multiple InChIKey=HHDDCCUIIUWNGJ-UHFFFAOYSA-N;InChIKey=OFOBLEOULBTSOW-UHFFFAOYSA-N;InChIKey=QWBAFPFNGRFSFB-UHFFFAOYSA-N 103.0031 236.8 3;3;3 103.0031_41 760661.5032 609991.054 726442.2275 713433.9298 750342.9913 1290790.854 587117.3195 616593.1951 851388.2802 632121.9588 896584.9042 757732.4031 634916.8474 879278.9486 799559.5175 948124.8009 707388.1889 638690.1026 729745.7423 733309.4585 877373.767 1038085.417 1068002.59 701254.455 2179501.434 2236037.155 1096560.095 946747.7994 803123.2338 845185.6629 852435.7523 844766.1407 954576.7317 1101499.035 1644881.775 1310497.951 1041892.447 1755971.819 843084.9412 871429.7957 952334.2436 994327.3448 791520.3798 936015.3206 2336522.267 1761956.898 1008625.984 627590.5418 575336.9241 525735.8935 506792.2858 719090.4415 834288.2631 493912.2849 1060026.42 949888.4892 569892.7634 543796.1497 1508240.656 542724.6014 632175.6818 1575856.325 898660.2163 1064189.699 1016260.734 838204.1832 655964.973 827525.4212 1199793.86 1361636.421 666618.2341 1524900.912 651043.2969 652036.8124 764175.5446 834876.8242 945744.0809 600204.9329 897020.5076 848944.1475 200516.1276 900508.0124 1127573.747 1292011.79 1193647.121 1935829.755 1247374.993 906208.4863 803622.906 1301570.552 782069.0248 1287199.768 1688689.192 1598231.846 1566748.42 998351.4431 1066423.579 353919.872 312658.3879 570006.8773 911662.442 537526.1328 560506.8843 774358.3337 846262.4699 638636.5359 1053986.473 1025337.033 1013855.851 2343590.847 996179.3291 912073.1073 900066.2174 817088.7357 1066475.223 819806.3872 845237.457 1019249.663 1138564.654 1143861.339 664610.5231 709624.1013 707940.8924 966933.4573 1185917.986 1316469.928 646414.1867 1056776.262 1207190.069 1775000.538 1052287.234 1459860.464 1379637.881 1193621.614 1112423.053 1025503.939 1034611.655 1016469.304 1009296.571 976324.0654 1780992.667 1969610.129 1490495.336 853565.8047 819038.3348 317759.4407 428243.6834 560422.7946 488673.3068 485629.259 704529.8262 304383.337 419526.3292 448965.8128 652372.6288 837607.4589 880237.3141 1008456.149 1015131.58 767599.6336 1008144.21 839542.3883 1695949.073 1557513.841 1221428.735 1218690.599 1261780.075 755641.7624 521240.6626 847016.882 1482918.469 1304402.019 1024231.701 1119215.788 1109567.513 1570163.969 1016296.456 1430734.147 1383980.134 1212304.88 1297350.226 1031015.256 1298362.899 1027417.402 1104043.771 1560164.95 1966258.635 1833391.222 964861.4665 854947.9828 511499.898 103.0031_41 C00168;C00383;C01146 Hydroxypyruvate;Hydroxypyruvic acid;3-Hydroxypyruvate;3-Hydroxypyruvic acid;Malonate;Malonic acid;Propanedioic acid;2-Hydroxy-3-oxopropanoate;Tartronate semialdehyde M-H;M-H;M-H Multiple InChIKey=HHDDCCUIIUWNGJ-UHFFFAOYSA-N;InChIKey=OFOBLEOULBTSOW-UHFFFAOYSA-N;InChIKey=QWBAFPFNGRFSFB-UHFFFAOYSA-N 103.0031 41 3;3;3 103.0205_26 0 1561517.458 0 0 0 0 0 3939362.019 1117133.409 1638772.355 1652615.001 974029.616 12555896.15 1329506.929 3142417.753 3657149.559 5519832.686 3223656.547 3226561.706 264911.6934 1484395.409 1264774.829 264207.6237 537252.049 696572.4926 0 0 3724919.193 1548396.847 774901.3998 271140.1751 738474.9819 4552463.602 1508678.191 412654.0493 1675294.863 1231000.048 856811.879 0 513233.7812 0 1997984.062 912478.5351 1042917.11 0 876069.6096 0 259286.8182 790952.3453 0 0 0 0 0 0 1847328.396 1114922.457 1053748.88 2822750.495 1323950.058 0 0 0 0 0 0 1069341.402 3876390.597 0 0 1626608.007 2470860.739 0 0 3156710.689 2946136.722 1371255.906 1504870.771 4463895.3 1420064.97 1866832.896 1963644.022 5721768.22 2709648.884 1382429.156 9549669.548 1338874.354 719263.0274 0 1570795.398 1601480.146 2171266.367 0 0 0 0 0 0 0 607521.425 0 0 686275.1858 952982.3928 3765774.053 0 1198294.306 0 0 3243810.565 3696290.958 1143449.088 957899.7997 3097832.774 2879498.61 1220490.316 1729578.215 965417.4493 1121299.433 895532.6051 0 0 861447.6079 2760600.088 9104851.979 4464480.029 1119435.627 951721.5193 698331.9802 9400492.216 794404.6738 4619134.206 4117965.088 2714706.144 27836.65977 0 589214.4989 1758649.385 903840.1548 0 0 0 0 1698448.235 450292.1917 313205.7214 0 0 0 0 4263581.285 0 1322030.118 2169341.861 2419855.823 1482365.432 4631547.142 745546.4694 2079951.706 2359967.837 1133143.92 1620435.181 7863892.58 1443278.665 0 2403136.976 1968807.505 0 0 3692568.745 9383682.341 0 1679043.471 2381599.212 3142799.762 2429072.406 1364426.965 1752805.451 1577062.618 2547565.596 1500909.696 2035715.812 1685751.327 0 856543.5674 0 0 387128.1776 0 0 2238384.965 103.0205_26 - - - - - 103.0205 26 4 103.0216_128.3 768802.126 177697.5807 190856.6057 186287.5988 212529.7135 399914.9209 269510.5782 45303.0184 201350.7651 339342.8886 136087.0505 287825.5331 0 121957.4507 206550.2824 415944.9611 200708.3299 0 0 532058.3756 288531.4306 386647.8867 138648.4302 121677.5589 106562.7182 322790.6214 372051.8464 110707.5013 277453.0897 240964.6336 389119.4873 375749.3783 77746.47649 326032.8152 402672.7184 252991.4813 405836.5096 150846.8864 173690.2763 191795.792 478956.7944 172230.7819 678004.7984 340789.4986 312921.2155 629999.9337 276228.2548 314279.5541 319583.2427 449496.875 631341.2374 651399.4672 523550.2839 344637.6964 593208.2641 329997.0974 499753.3202 301108.2105 301247.9155 307442.4525 421339.8151 465699.4087 448403.602 196180.3978 370076.6002 240664.67 81934.58488 141374.1986 189727.9751 227819.9303 242537.692 279012.8865 317757.0693 260532.4299 124049.5574 315869.0209 245735.0689 198910.3314 173270.8046 210890.4432 386128.8698 245231.0749 229528.474 181372.8837 342965.7035 243699.1931 131728.0541 278986.8949 199141.8193 187137.7465 275923.1312 247850.1379 120423.7247 136888.2053 239995.3855 150472.8943 142873.997 188383.8484 224424.3541 215092.5509 260213.5227 302188.3548 419685.1683 55271.80457 266911.6752 133520.3893 207077.0919 239174.3382 335443.3682 392084.6619 294629.3824 268957.2049 755102.7777 375702.7188 93443.47936 132833.7348 349989.3574 312937.345 386026.0141 555553.8372 132834.8895 221268.5919 262722.2748 0 0 0 312441.9839 280871.6602 214882.3976 0 195571.3961 0 203111.5085 331212.9764 225722.6083 203422.5045 384620.374 140499.7082 546170.4579 299708.4699 467118.5953 409525.0689 340643.313 442673.4661 156035.6499 315759.8075 238289.5523 187552.3869 185725.7769 354904.7453 308278.9532 129269.5939 236781.4379 190814.7547 203672.4334 389222.6427 185820.2513 159077.6825 122924.96 247571.4231 490036.6007 174427.3995 0 301503.6552 374687.4908 110903.0162 468421.5578 180718.3188 195508.7727 336078.1184 319048.8745 391960.5039 220330.2571 196863.3268 433141.5384 591163.0509 435847.1708 322784.4041 265582.853 571511.432 424817.682 132668.4598 265885.5502 188751.8008 275259.6836 724614.2734 491205.6816 174450.1491 254846.8983 146920.1885 323474.4779 103.0216_128.3 C02147 Dihydrolipoate;Dihydrolipoic acid;Dihydrothioctic acid M-2H Multiple InChIKey=IZFHEQBZOYJLPK-UHFFFAOYSA-N 103.0216 128.3 4 103.0216_176.8 518459.699 265657.7983 254823.4992 215791.3466 445080.5749 652880.2951 286321.6923 0 438715.5961 358538.1847 500208.6295 400680.4763 0 473585.289 329711.0023 410632.2864 86601.93191 0 0 364593.6574 208012.6923 466686.4783 443525.3731 333309.7377 664685.7025 743709.4764 199067.9673 457441.2415 324830.5945 500737.6997 323804.9919 497930.7178 376973.7674 282577.4627 526672.4554 423927.5555 477388.5099 415205.569 246276.6349 345675.4305 463693.7929 539238.6657 963644.4793 504824.2377 844742.3052 803996.2298 370128.7897 492699.0074 434382.7758 760640.0125 644868.1314 686109.2409 425219.58 594495.1497 352864.9201 494073.0041 432595.7417 564194.3047 786952.8413 371239.9988 606744.0314 716719.8552 514194.3105 681207.3702 503613.3362 567380.8543 437818.6204 398112.6601 610070.0123 253883.0963 245616.2602 403599.6505 288898.2646 234388.0015 294575.261 436359.6844 288636.6114 410111.4786 378194.7056 382948.7159 290302.0604 274894.0236 233309.7796 365883.6593 229684.2146 409939.7358 418866.4999 343385.6989 304052.0236 415642.7218 166208.554 356851.5314 324105.1949 589938.8719 209505.3093 371426.4925 504145.4229 547674.1579 536070.8989 540593.3401 708755.3699 453512.0134 680403.3483 250957.0879 327539.3771 540307.068 231711.5565 632279.6626 334239.2518 480463.4788 445539.1111 271583.8716 487592.7616 352040.6907 376934.0367 202500.9241 335737.9702 617380.7841 440514.9752 485425.3907 394067.6444 238552.1029 458806.6087 0 0 0 300899.8537 542041.9505 579801.1097 0 504785.9237 0 380686.3773 393741.9432 311405.668 358424.9268 432379.633 236088.6026 627130.4623 252749.8819 617712.6461 490092.4053 522783.6868 492084.3987 544236.8397 488703.3094 232947.5364 400764.0599 379173.7259 532391.3592 502369.0836 431964.3943 291669.6874 418081.0146 399979.2948 606635.6748 627886.6608 285474.8547 383869.9233 628000.3843 686902.2329 129337.7714 0 539914.2418 211917.8009 398527.8621 318790.5556 458175.4746 513439.2647 180636.1833 414870.3304 312106.0194 460912.4931 211657.1846 555035.8226 719299.5801 351495.5395 363198.1253 646819.0724 433809.1207 398084.9966 360124.3102 533515.1078 356256.6177 679207.3071 746809.3682 322900.6397 552988.7996 272021.4009 338783.2931 357368.3378 103.0216_176.8 C02147 Dihydrolipoate;Dihydrolipoic acid;Dihydrothioctic acid M-2H Multiple InChIKey=IZFHEQBZOYJLPK-UHFFFAOYSA-N 103.0216 176.8 4 103.0395_26.7 88257548.9 52243391.91 53212307.56 52979428.78 67618044.9 66893819.77 60198633.06 397095676.8 129095940.9 81484992.29 202521607.6 154398554.7 1007285683 192846083.4 330714949 365229470.7 503940834.3 329831809.4 336207268 104883493.8 215745936.4 180625342.1 83203195.86 71469560.28 76195519.98 74218687.04 73686884.44 379075016.2 226286391.1 141452384.6 141173815.5 76376296.08 445008668.9 214811013.9 122065697.3 126534169 113212680.1 80369087.5 51785499.89 77058424.48 66398123.88 260326212.8 154629054.1 152351875.8 60340963.88 65938412.78 51240747.25 51370937.23 51629049.37 39892422.98 40893764.75 38417179.93 35414004.66 37357579.99 34984397.35 329576416.3 278851236.6 205725795.1 389763548.6 242739318.3 36640701.09 96556878.93 60660917.57 48974833.85 59609566.88 50407949.64 209919103.6 101870952.9 88020463.74 63249815.97 154973454.8 68276801.83 39234226.44 31533295.36 126202974.1 416165048.8 304264855 303183884.6 447103144.4 186067797.5 333476774.2 59593920.06 555990711.9 164168873 221119943.8 831580294.8 271870640.6 122197229.7 77669457.9 146801056 307742962.4 238610964.1 70266543.82 66230697.76 37397675.57 36096458.28 33992218.02 38089364.94 41359724.39 39340842.16 37357729.38 33848656.51 160405282.2 184034682.1 350156090.2 49499801.4 123000573.2 76597947.16 70452347.45 89828748.48 358909793.4 186218532.5 172363921.7 316723607.3 284334666 196186813.6 265818294 159262154.2 112936406.2 169525254.7 40263698.41 39182368.34 89044203.89 286654035.7 761228270 393488035.9 92799063.16 143822469.3 198786494.7 830916943.3 180461915.5 452605556.8 355144954.1 234658485.4 127231870.8 91052060.56 94602652.52 141575087.1 150273860.4 55997884.44 58301215.96 58678724.22 40580772.52 38241090.26 37850815.83 13690893.51 18884487 22217111.63 18385263.16 15993854.03 434016418.4 39197596.31 99772444.52 71766023.46 211120612.8 108256347.5 375628268.4 214463142.4 282182476.4 183875700.7 232140171 172869920 655350804.1 265785033.4 54167496.98 157055283.6 270219320.2 20529152.56 23108511.99 398507535.9 759988323.8 73358249.59 129554926.2 148386595.2 347726910.8 333383673.9 196117503.6 120615123.1 347512597.9 140404430.7 102195309.3 227762338.8 141948394.6 31875141.95 284825574.7 53273464.68 48835798.13 18077168.98 19619431.03 13493304.93 84122310.61 103.0395_26.7 NA;NA;NA;NA;NA;NA;NA;NA;NA;NA (S)-3-Hydroxybutanoate;(S)-3-Hydroxyisobutyrate;Methyl methoxyacetate;2-Hydroxybutanoic acid;2-Hydroxybutyrate;2-Hydroxybutyric acid;4-Hydroxyacid;4-Hydroxyalkanoic acid;4-Hydroxycarboxylic acid;3-Hydroxy-2-methylpropanoate;3-Hydroxyisobutyrate;3-Hydroxyisobutyric acid;4-Hydroxybutanoic acid;4-Hydroxybutanoate;4-Hydroxybutyric acid;(R)-3-Hydroxybutanoate;(R)-3-Hydroxybutanoic acid;(R)-3-Hydroxybutyric acid;D-beta-Hydroxybutyric acid;Erythritol;Erythrol;Phycitol;Phycite;Erythrite;D-Threitol M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H2O-H;M-H2O-H Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 103.0395 26.7 2;2;2;2;2;2;2;2;4;4 103.0586_27.1 910565.9561 1976960.515 1576611.105 1858799.556 421956.3486 712543.3126 0 4354800.429 1114815.119 977758.4841 1098069.16 926334.3682 12634214.65 1896731.86 3837653.466 3792807.99 5568854.045 3624851.551 3733208.905 114281.9879 1240257.655 1050776.951 503578.2425 1071980.491 1155292.64 798326.033 1100576.859 4094293.088 1734945.013 650347.0332 638521.3755 930779.9651 4263105.662 1755979.984 139707.8425 1730032.528 1683075.894 292519.0808 96045.47881 787260.1104 86437.79954 1812280.891 738011.5049 974603.6032 423189.6155 330135.3493 512273.7706 298024.5551 613952.177 314309.7857 477694.994 34002.68477 0 962186.4424 0 2229703.281 1333624.52 800445.3674 2421044.523 1070968.618 0 918090.2727 0 4493575.104 0 1560948.275 1305023.656 6435098.536 0 0 1700584.301 0 0 0 2433098.887 2352927.262 1759426.702 1681046.581 3879274.378 1046344.67 2157011.783 0 5008327.463 1966912.693 1291578.616 7831889.6 1502138.392 786947.5142 0 1721698.58 1538434.326 1993269.104 840708.5314 0 1242925.045 0 577010.8909 264444.056 870646.7529 1164309.305 0 0 786916.0566 1084589.216 3728450.857 202696.2883 1271683.246 0 2506465.133 1615963.417 3916690.946 1197942.337 786104.3396 2943889.608 2887675.13 1279064.864 2158396.1 1459864.263 1631882.906 840644.108 790688.8766 0 1031032.684 3059938.757 9186669.499 4549932.186 701905.2642 1438887.36 873458.5264 9647419.22 1105025.474 5239806.807 4020541.55 2180367.034 100559.3759 621889.8151 647084.2285 93382.5619 545282.8578 78874.80658 212324.7456 51190.36795 120667.589 242607.4584 264359.7958 0 0 1269008.296 440747.9937 0 4850235.221 822188.5195 1199793.916 982688.1467 2805696.647 1037026.947 4349962.078 999149.6715 2068444.445 2237320.098 1319511.968 2582700.089 7974704.768 1489329.917 0 2690534.783 1489226.704 0 0 3789564.47 9602059.566 0 1576410.666 2349185.835 2703580.243 2272188.904 2877957.246 1300657.429 2479353.49 2205087.525 0 2981083.8 2022722.023 0 1293909.877 0 0 0 0 317513.2924 925320.5693 103.0586_27.1 - - - - - 103.0586 27.1 4 103.1318_263.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221500.5214 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 327675.1778 0 0 0 0 0 0 0 0 0 0 0 0 0 0 461883.0483 0 0 478284.4401 0 0 0 592490.3312 0 0 0 0 0 0 0 0 0 0 1891805.134 0 0 652211.9966 0 0 0 0 0 0 0 0 0 0 1309566.921 1433319.595 705743.8843 115778.1089 410001.2577 862712.8264 180782.768 789906.9726 540326.8339 353870.1905 146008.2965 71070.55642 965747.3783 103194.3198 77101.79883 151590.7207 239093.3836 219752.9944 1079841.525 0 0 74025.11055 911251.7171 237265.3432 131657.5341 285078.8763 426092.4317 0 96817.27887 104566.5913 144061.5973 246063.7184 303011.7439 196843.4085 271181.4004 436430.6405 194877.3466 706453.6029 717096.6506 0 0 0 0 0 0 0 0 378921.7965 263591.1509 142168.6978 288074.4518 299137.6723 300139.4276 307295.5199 244587.3309 741869.874 322329.8105 335794.3163 311252.4663 286700.6012 601207.0933 310033.7196 280986.1533 315013.4785 473828.035 361617.0574 321837.5354 345008.1029 279974.8966 310456.6601 350053.3444 364142.888 311650.4978 368132.1905 253644.216 265036.7755 335683.8947 309931.2586 409318.9463 344849.1471 271095.1997 286164.9279 613301.7289 373864.8709 0 0 0 4754582.924 103.1318_263.3 - - - - - 103.1318 263.3 4 103.4887_225 908326.3782 174318.0382 1962550.01 619804.1132 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 864267.6654 729680.173 782627.3365 673888.6809 819420.872 788507.5397 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1684873.537 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 1046331.388 1002126.136 801487.5455 837301.1115 930191.8011 908744.1995 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 602347.0087 514267.8982 778021.0656 773016.5339 717423.1878 674614.7329 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 125251.3569 0 103.4887_225 - - - - - 103.4887 225 4 103.9596_25.1 6491807.215 5280083.358 5596606.569 5301218.645 5099461.983 5037997.657 4403410.984 5129211.899 5252948.775 4224277.288 4849545.256 4224640.972 3398644.508 4530281.935 3962083.8 4016824.457 3544626.691 3793722.549 4142609.013 4537246.175 4490503.58 4772362.311 4278602.02 5271631.106 5213482.198 4727379.243 3745033.095 4236550.721 5069772.959 4478026.843 5342159.259 4624972.64 4163352.333 4225728.033 4580187.885 3981765.015 4665005.54 4908700.369 4454138.801 4597555.894 5633328.71 5201358.497 4549741.878 4892852.647 5019911.929 5314317.272 4032414.639 4990419.221 4252167.855 3603239.743 4085080.651 3719870.578 4046663.384 4769747.337 5634838.29 4015310.428 5524781.663 4516044.902 4706342.913 4180009.469 4925938.253 4666813.913 5240396.322 5648575.943 5283409.711 5244383.248 4237809.753 4100367.139 4615861.352 4807591.725 5372940.835 4977638.73 4700384.444 3934799.455 4845891.864 4417721.668 4888074.889 5260726.177 4248901.233 4269442.114 4639020.923 5296068.021 4726334.143 5701415.962 4328774.22 3704785.956 5107507.951 4973988.137 4765072.367 4655979.59 4747592.186 5074408.548 4865139.432 4835381.77 4295228.881 4345477.693 3978812.356 3194696.721 4527441.632 5625063.128 3966160.894 3980916.349 5372842.244 5761381.921 4155996.248 4560779.443 4619657.986 5242631.688 5896749.548 4142925.506 6254719.133 5482298.394 4899176.749 4083826.168 3829847.184 4952943.333 4327444.945 4925681.989 4703472.061 5428375.188 4781499.085 4398597.145 5529558.359 4680156.116 4140786.495 3847226.764 5705532.557 4528366.746 5015144.284 3853149.469 5192750.141 4207661.945 4043369.546 4521815.65 4832584.361 4981057.994 4500169.804 4201333.867 5309105.577 5081167.37 4930898.15 4470950.85 4512291.922 3976813.693 3293317.082 4376357.735 4887729.681 4934719.611 4447233.107 4031313.667 5048836.256 4038223.727 4675655.763 4818362.734 4469819.728 5122412.265 5017047.303 4735472.003 3984458.896 5117796.644 5716269.107 5444248.851 5531878.436 4896832.993 4490006.024 5680110.276 4322168.274 3843627.156 4220348.509 4347409.275 3511732.839 4391641.83 4643210.534 4058239.088 4510991.705 4823183.623 4210746.484 4435665.865 5324666.605 4337076.529 4581165.627 4641734.272 5124955.338 4766220.164 5133637.274 4577143.763 4585122.442 4962640.289 5225311.129 3982580.412 6505630.322 103.9596_25.1 - - - - - 103.9596 25.1 4 104.0065_140.8 0 0 0 0 0 279943.3319 0 0 0 251725.4629 523165.0439 79077.29833 488749.74 456734.4588 362396.4302 483049.4289 280217.5253 198624.9797 385706.8231 202557.9855 516490.2625 612836.4056 246911.8106 308983.3064 855623.332 863581.1106 297362.4435 518299.9705 402791.9345 416625.6472 458562.8366 368670.4431 663270.9001 614228.4156 673814.6087 586515.1068 627875.7464 548680.8503 330711.1937 529823.687 430601.124 716571.3721 792302.8562 793802.7715 1046565.401 1038697.49 503375.813 519833.4282 0 0 261831.7778 248283.3143 0 242550.301 410365.4416 0 0 0 399997.0312 0 0 0 623341.4485 0 0 0 0 412183.4001 451161.7008 414223.0807 0 629910.0426 289601.4044 318301.2866 0 775773.0645 0 301460.7892 458064.2016 428384.385 559808.3901 332838.4394 788842.2499 754000.3189 715546.4958 585770.849 603191.4074 324533.3274 315335.0152 578337.3554 461837.9569 242591.4285 1041080.989 812330.5425 730331.6352 521371.6695 0 0 465852.3929 297120.1521 0 0 826058.6497 98691.7856 417375.1826 291161.1833 254405.8402 324202.8028 648982.4862 438032.9411 629800.721 237350.4482 846094.38 701010.4836 263261.4587 231082.0025 94109.75021 535312.2101 622805.3801 720722.0487 273142.5187 473454.9031 429304.7341 486983.9313 569347.8451 680729.1529 454500.805 634426.1379 789396.5596 638767.0135 874199.0562 617695.5943 551614.0632 482684.7292 712088.4611 401595.9562 255374.5782 454065.6244 911939.8751 298449.2634 853265.9793 979631.3013 392793.625 476663.9333 0 0 342714.1521 224692.4864 0 0 606959.852 0 0 0 470594.3094 420345.0215 370547.3021 639117.7432 455170.6961 468518.9645 727584.7483 699380.2684 1142200.044 636443.0218 661837.3399 578343.9229 592488.8462 246677.8695 0 578998.5012 665453.5077 550635.9573 204474.3137 675963.2593 732535.4111 694939.0907 648922.8428 403309.3962 556001.9907 652591.4975 392686.5263 623264.2802 510549.223 670372.4974 605872.4075 851470.1683 879852.0177 226646.5684 471633.4901 0 0 104.0065_140.8 - - - - - 104.0065 140.8 4 104.0339_157 0 0 0 0 278577.678 489675.57 613260.6189 244724.8966 589644.9759 357896.2582 543571.4513 321013.8566 0 385004.1517 317166.77 371742.2927 371832.0686 459261.7741 170555.4695 361210.6956 329332.6676 432795.9047 258377.1542 245989.978 28175.4901 179422.4193 401742.6137 334088.1029 620486.9459 579545.3463 698062.799 861606.6544 855929.5938 1229517.265 246036.4465 854983.7858 682683.936 571878.6749 673297.6137 458034.9423 280371.9314 709850.6264 795664.9981 650499.2791 1082778.729 827817.7276 1008725.631 983662.6682 1885544.946 741024.9587 1368340.421 1056803.222 356663.5252 1080905.819 786994.0339 815833.4313 1406156.907 783344.2277 1164185.29 491461.7238 1048178.973 967155.8111 912982.5027 551374.0477 0 320321.5614 227451.2206 182695.7273 417694.2964 0 354545.1931 0 267991.277 299029.515 452161.6541 285914.6499 322481.0538 437112.2544 342524.5709 413206.9167 475403.2494 394912.8422 0 222724.2569 374532.5354 0 374112.3896 324875.0824 359768.5398 352818.2722 334135.8929 455059.4433 431090.4236 541208.7458 337172.307 510651.7469 0 0 0 0 403559.1866 779785.0686 603677.4586 423144.9557 514580.066 908230.9862 461364.5684 339348.3362 413136.1565 385573.5398 155252.5623 0 180662.8221 546676.6645 701975.8942 444305.4988 828573.4101 769548.8121 665556.0231 453418.2748 608324.6031 517780.3107 604935.1502 428411.101 861291.4988 401031.5817 587622.3696 654407.6742 454061.9449 676888.1484 805739.4152 470446.5641 492217.2811 470584.6227 0 271199.4195 878592.7369 410677.1283 1409427.782 1106714.961 930980.7879 492963.2504 459501.9083 423091.9955 0 0 0 0 566403.2959 411433.6995 641858.9354 678434.6452 175026.734 691747.3786 786566.2968 408735.1506 269895.7002 0 785209.7574 433009.5783 788334.5204 491636.6217 973470.4703 639894.9602 1011576.273 745710.2834 353898.0226 551933.4073 874788.583 578650.4939 1106321.532 649516.2595 236727.0799 346082.079 1106846.832 396272.0202 686876.5907 596408.6083 732859.282 382404.3205 489167.728 229197.0953 507456.1883 1064024.018 628637.4184 0 860396.9951 0 535028.1248 0 0 104.0339_157 - - - - - 104.0339 157 4 104.0428_28.9 3011001.607 1834186.532 2525881.048 2625973.186 2610404.894 2654470.192 2533492.574 14364709.04 3857618.272 2624074.62 6241969.218 4738500.191 39378983.13 5850933.883 12095713.81 14337930.98 18211138.57 12771502.55 11835543.7 3078302.763 7010187.533 5413503.135 2819005.255 2445657.683 2845814.341 1817899.741 2730608.224 13741599.32 7208275.608 3863276.194 4136161.871 2443698.575 16181120.01 6881249.898 3747793.886 3636538.509 3159472.283 2539498.488 1646518.432 2455632.348 1830120.713 8457008.039 4837937.376 4270135.498 2572859.616 2149367.531 1943769.25 1788401.041 2124158.805 1899597.487 1556652.429 1724284.368 1092812.895 1164412.99 1645726.443 11516000.26 9317510.577 6933944.577 12524303.05 8509754.761 1161103.764 3348476.203 1301506.69 2116776.314 1646181.65 1240408.784 7503364.295 4212984.61 3417401.233 2001163.627 4737374.76 2731570.769 1331179.109 1877725.552 4822319.48 15169428.23 10776271.8 10549583.43 16995498.5 6097973.467 11512397.98 952095.4941 21022758.99 5566715.834 8175831.022 32379157.98 9679770.651 3889937.766 1804342.854 4531512.398 9834313.946 8305859.171 1402820.902 1474284.898 0 1287866.701 2254104.277 1578821.787 686500.6822 1857133.596 1294616.369 1456760.135 5314783.855 5699086.158 12859122.52 1212643.284 3759038.67 2231697.51 2760890.179 3444537.346 13431854.84 6384846.986 5219412.71 10888280.12 10096355.71 6714699.269 9280562.632 5156137.531 3271351.792 5543488.728 727317.6627 1246939.745 2835841.392 10054127.96 29213008.01 14820156.42 3014773.582 4654600.526 6416533.42 31345303.9 4974449.222 17210597.06 13455250.92 8559722.365 3713130.421 2661449.54 3277348.077 4275840.972 5374736.142 1272726.116 1757986.611 2122508.802 1321155.503 1457057.309 849391.3429 888973.7535 541314.28 708712.5487 869551.3721 0 16885190.55 1548972.747 3419657.615 2552504.889 6085406.077 2818245.599 15419026.1 7160626.342 9558708.89 5293269.77 8590262.927 4836833.161 25177281.38 9559324.6 2081502.381 5520122.688 9422713.184 892930.181 647975.0217 14212584.55 29883748.38 2762052.706 3821582.115 4330085.292 12306565.53 11125395.16 6027161.556 3762402.495 8717629.815 4753537.477 2988028.636 7181574.692 4879958.176 1789568.694 9890953.867 843782.4712 571025.6351 1418482.947 1495668.548 644569.5398 2634786.514 104.0428_28.9 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_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple InChIKey=SJZRECIVHVDYJC-UHFFFAOYSA-N;InChIKey=WHBMMWSBFZVSSR-GSVOUGTGSA-N;NA;NA;InChIKey=WHBMMWSBFZVSSR-VKHMYHEASA-N;InChIKey=AFENDNXGAFYKQO-UHFFFAOYSA-N;InChIKey=DBXBTMSZEOQQDU-VKHMYHEASA-N;NA 104.0428 28.9 2;2;2;2;2;2;2;2 104.168_242.5 0 0 0 0 0 0 0 0 129442.0355 345759.1333 273302.2063 1800590.237 655333.3356 0 0 0 0 552231.1279 212940.0961 0 0 0 0 548283.2512 514250.6841 246674.7102 138863.9539 533122.4842 264046.6209 0 594044.341 616183.6194 699454.5993 825454.8289 225938.6552 438597.1511 0 697627.4679 713225.1603 450086.9016 0 0 402169.751 402383.5732 709622.4849 725611.9035 0 0 0 0 0 0 534909.1858 454786.8801 281955.3626 561733.9136 481458.5984 570337.7221 450649.891 423007.9366 790025.2788 530859.7986 374717.4885 240790.9539 0 567069.4037 0 791004.7748 746775.1785 476210.2693 245050.674 530405.3266 338447.3263 527548.2672 657963.5201 434160.1399 596626.5492 963369.0327 434745.427 503268.9944 391364.6586 384212.0152 445765.0514 495272.2265 585369.6939 571659.395 445346.7372 379072.0127 697504.6463 604997.5363 1012797.425 654296.5832 318332.0876 243813.6634 0 0 0 0 0 1934522.602 946098.4419 351377.9654 1255051.143 1434158.353 827320.2855 670231.4308 673870.2837 603520.7065 1453996.93 615299.6997 295247.7865 371298.8221 385390.7076 283072.9006 562149.2705 749257.0466 252354.3821 146345.597 118786.897 539490.3354 455840.2273 354070.8113 332797.7161 497437.8261 163233.2864 432941.7748 741962.54 674342.4256 357306.4482 693940.6233 857095.3817 606860.5936 320894.6563 375920.2988 592283.2118 199081.1788 157880.7651 160833.3753 149662.6525 254432.9266 472113.1845 330220.3209 0 0 0 0 0 0 953085.5715 1265185.644 827241.9067 434278.9534 903270.8443 269991.3298 348061.9356 291769.2819 424328.8244 314029.733 615985.5462 311795.3479 364108.7981 681413.1695 529243.6222 337326.332 341984.9922 455562.6268 380196.6542 459214.3529 600998.3911 341882.7438 339473.547 700299.897 412970.307 425524.2346 351079.9105 568736.9223 340113.4237 366522.2357 408098.4332 738609.5666 314543.8018 391014.7161 360589.9477 332471.1855 362061.4755 494102.2373 582021.1951 0 0 0 0 104.168_242.5 - - - - - 104.168 242.5 4 104.3118_276.6 1446439.723 1226681.255 647695.9024 721323.5638 1576455.001 1875378.58 1996416.363 2561666.943 1758055.725 1772724.417 1574583.772 2572954.886 2067596.771 1910623.593 2159447.105 1903212.373 1966750.306 1956243.383 2523603.65 2223604.686 2825713.57 2014797.442 1858398.593 1272121.884 1343048.165 1234418.182 2285484.01 2131422.715 2207130.838 2321012.376 1859953.433 1758558.051 2306267.869 1923527.79 2426140.052 1309308.86 2279706.409 2039826.509 2742365.512 2653915.411 3385371.64 3571196.818 2872530.303 2301276.795 1261038.091 1271143.915 1393848.778 763192.4241 1109342.305 943767.2184 789117.1308 573730.5405 1184409.338 1928378.932 1425374.961 1683965.998 1470995.326 2382273.418 898348.9915 2198762.594 2297518.57 2280540.568 1374406.046 2762952.399 1320561.326 2505826.258 2746785.792 1571533.206 2172777.255 3923846.664 2651580.226 2033482.786 2141429.566 1194327.109 2335719.482 2307585.307 2145616.835 2707973.188 2316014.641 2515192.815 1620500.22 2897028.613 1972620.048 633341.0755 2288858.685 2515634.435 2594587.748 2505864.412 1722409.638 2333924.996 2481015.595 2721859.853 1385588.602 1559105.347 1086935.195 1419507.265 1255064.018 1350381.837 886935.4826 1412098.489 754904.7002 1148612.125 1428233.661 2003003.253 1988630.383 1898151.429 2113575.578 2122628.41 2166563.861 2026313.654 1416768.624 2303160.522 2261469.36 2359823.138 2824777.811 2485065.839 2215991.812 1557759.674 2258573.22 2835639.391 1569760.937 862704.3054 2273453.734 2185870.269 2166724.956 1748947.125 1591003.085 2120384.771 2248547.321 1888248.625 2628734.446 2099423.565 3256780.733 1904213.932 1935685.297 2082395.224 2429728.035 2077278.505 4159021.015 2088499.95 1590723.767 972383.7869 1528349.743 2238551.627 1164766.135 1361021.203 969387.7953 1189487.993 1215596.565 1198161.277 2242040.732 1620153.596 1604884.151 1864615.964 2088620.017 2225980.45 1796762.428 1781755.452 2259562.959 1962573.314 1401712.607 1959293.791 1744233.754 2207156.431 1745114.072 1712168.606 1504002.151 2519742.684 2147562.966 3100120.887 3081753.677 1592207.363 2049754.581 2191655.912 3553689.259 1911997.839 1875277.909 2126269.327 1919229.77 1971001.798 2783801.098 1838247.084 1631019.415 2470829.467 2380154.381 1320198.374 1165821.841 2357608.9 2473895.202 2339084.463 2113183.265 104.3118_276.6 - - - - - 104.3118 276.6 4 104.4567_277.7 4007807.184 2938658.577 2124729.713 1927214.021 2147139.75 2150369.365 3926282.392 4183551.865 4071151.567 4165936.235 3876538.056 3926156.575 3890621.489 3381377.42 3832270.955 3225036.836 3372635.776 3879094.472 4234242.47 4495582.824 3997188.225 3891662.819 4336537.328 4478726.134 2383433.811 2325733.488 4156072.177 3601175.779 3507055.301 3175784.274 3920359.36 4439196.901 4234622.095 4477881.141 4245516.61 3441735.435 4279544.998 4521619.809 4414143.152 4396510.746 3703725.999 3748661.328 3065261.291 3152360.555 2432713.401 2238960.416 1769577.365 1653423.37 2300957.158 2844843.489 2252813.633 2387508.835 2347372.475 2414049.642 3869380.721 3992247.944 3766036.994 4244646.468 4271391.796 4342308.809 4457434.595 3982700.784 4224971.082 1920932.215 2424315.629 3425443.811 3702342.519 3849379.655 3717302.962 3937034.927 3896729.016 3786692.952 2431311.745 2496001.275 3871814.137 4101983.76 3461801.646 3374554.71 3320526.788 2983847.064 3348765.228 3452469.252 3570068.723 4245899.383 4018761.198 4244998.64 4264055.517 4101994.71 4243053.391 4247234.953 4418123.739 4601214.576 2489818.652 2339173.25 1764684.551 2107316.59 2834303.393 2964629.794 1814020.519 1880490.138 2049668.269 2023816.205 3885976.777 3908251.456 4029923.308 4040615.355 3945711.849 4524918.989 3813435.379 3614475.888 3271662.622 3303824.31 3163042.775 3177713.629 3471130.706 3891739.577 4304742.43 3804731.326 3855523.247 4252058.405 2414581.042 2332178.018 4269532.944 4221752.784 4052155.996 3886274.475 4054976.603 3779171.946 3915200.346 3694827.306 3990472.415 4016125.492 4392588.621 4396680.867 4224298.256 4030857.139 4284419.394 4208991.895 4312394.513 4274262.577 1975869.02 1811090.547 1887869.907 1886988.095 2685983.221 2416516.191 1820399.982 1884383.651 2183465.177 2085653.79 3944877.798 3938571.161 3788153.523 4320310.425 4321073.423 4077036.642 3916498.853 3864640.096 3912525.874 4124681.007 4131550.203 3825444.815 4104148.722 4127355.745 4060630.894 4387171.486 4311874.628 2361710.645 2389937.507 3756357.144 3133012.947 3083563.152 3664625.009 3961781.875 4300407.512 4090591.205 3762321.964 4062672.2 4110639.742 3967321.823 4127139.064 4174648.696 3705694.747 4000567.049 3742270.29 1932389.767 2130053.477 2016617.798 2130664.023 2501085.3 2935841.292 104.4567_277.7 - - - - - 104.4567 277.7 4 104.4629_277 0 1913461.693 2360259.401 1670144.571 1695736.826 1312338.172 1167147.448 1755600.926 1994095.112 1704453.384 1992644.161 1665194.617 1676497.992 1783994.52 2681907.516 2097951.375 1148505.884 2079266.737 1479451.887 1754859.849 1285167.948 2246347.215 2555126.027 2418584.706 2030132.144 2363024.28 1829773.069 2145390.479 1087942.425 2113757.513 2222288.836 1662519.278 1499514.216 1349165.46 1966275.047 2456265.674 3007954.949 2146528.719 1353962.958 2326881.767 2941735.223 1814938.979 2235717.762 1994743.597 2552518.182 1696961.214 1459762.302 1376217.654 700290.6328 1807058.208 1616290.573 1642598.64 1630950.186 705308.8878 1982211.317 2297045.678 1869694.259 1905488.039 1683476.993 2747708.016 1307101.962 3275739.931 2565161.171 1793654.762 2001632.178 2016529.643 2421753.1 1095918.971 2822310.24 1288317.242 1709802.924 2038047.737 1750849.421 1577461.812 1932639.272 2826975.156 1637182.335 2131889.368 1748977.78 1799257.776 2125058.911 1554353.717 2372769.556 1672166.227 1516386.688 1517557.033 1546297.568 2284076.953 2794599.231 2298299.044 2035672.367 2366881.05 2227548.344 1705632.629 1822335.746 802931.9837 1537007.67 2274111.696 988493.4481 1458995.592 1372970.028 1220923.992 1790507.675 2421061.034 1791482.406 2050216.827 2225343.102 3077663.497 1959715.016 1593579.031 1479544.735 1705286.48 1439224.632 1115674.599 1545205.074 1322504.897 1944581.115 2532985.672 2925176.922 2880123.951 1379239.237 1399444.575 2749580.533 1814743.483 1484646.978 2017549.472 2290898.697 2046909.395 1783805.013 1995185.801 2033289.346 2130956.231 2553954.713 2507942.107 2231506.336 1900202.2 2421596.767 2171778.795 2073933.846 3383547.915 1073900.409 1338884.322 1893739.523 1230404.515 1659467.033 1557643.969 1608582.801 1147452.861 1201373.685 1792948.03 1721804.434 2765239.401 1443080.917 2282728.187 1999736.456 2326646.12 1308525.371 1485974.641 1735105.165 2295338.617 2437562.433 804130.6613 1083406.487 2725807.062 2485391.163 1996375.924 2077108.434 1491570.986 1076864.642 2942757.497 1867781.635 1564843.748 1644417.806 1094912.64 2005792.775 1712593.038 2635306.759 2432369.843 1232486.124 1656256.843 2440265.374 2891857.848 2213266.051 2645254.794 2641592.723 1050504.41 2047336.221 970679.5814 2584136.918 2097687.65 1926471.191 104.4629_277 - - - - - 104.4629 277 4 104.6446_246 0 0 0 0 984799.0709 661802.723 850909.6113 821420.0788 496279.957 676086.8274 920399.0734 598979.1545 643300.5615 515114.5648 682263.0233 508871.8144 642594.8877 537278.2045 1173875.292 1035832.373 742146.7734 659283.1117 525215.5209 575960.0932 951669.5924 1157495.698 799053.8392 1236260.383 730799.8772 647922.8394 837642.7473 635202.7666 540222.2641 648286.9319 715945.818 1269172.907 537350.3053 971375.2817 555009.7688 698145.4154 538097.0864 675864.3265 752709.0437 647733.942 901240.8278 929628.948 0 0 0 1117482.699 0 0 246161.027 482115.0673 925749.3849 504331.447 372058.7443 932631.6018 547892.772 989107.4342 1027840.202 740579.0721 316828.2279 1008965.456 711848.9801 456934.8786 334983.1712 240761.0731 852142.7508 532664.7155 602805.3277 768110.0905 565665.2305 578920.6404 674958.7347 1131210.749 1097695.116 695938.4016 1186475.319 533283.7888 1318117.119 1184206.22 1062000.001 1192023.32 578631.7157 1186667.817 884236.3431 960874.5366 1224610.164 759357.3904 1278779.258 627072.4998 691815.3088 732098.8073 0 0 0 0 0 0 414250.4262 411485.9605 805144.2698 665542.6325 647357.0944 623051.0314 490189.512 581091.6981 691556.9424 810166.1607 861278.5591 929724.8671 805802.9512 842675.5234 847022.9313 530994.4896 771619.7172 855627.9269 780120.1998 838335.3234 668355.8894 640273.7748 789840.1854 764645.9006 674025.9273 904493.9889 1054666.131 959945.4785 620544.1057 1082716.365 831141.9463 766357.1969 952467.1163 765946.3527 1023848.382 995689.4767 1110868.617 711358.9666 868370.4726 1202466.633 624097.2702 605901.1977 0 831375.2293 0 0 0 0 14830.37526 103251.811 748530.9549 572262.0228 474055.622 882274.506 894395.1028 916427.0756 855649.3221 394557.6061 637290.6599 966261.8046 779756.5613 669776.1331 733311.1707 857854.301 779617.0003 757879.8448 996664.0436 367296.1259 395953.6403 1016532.609 1032883.728 788889.1105 1052413.783 890568.8409 862004.2257 1359068.743 1007955.758 1036430.019 1529154.359 1056820.772 1003253.953 970307.3767 972631.131 1021680.67 932002.7615 323080.7419 348221.6585 0 0 0 0 104.6446_246 - - - - - 104.6446 246 4 104.9275_28.3 0 2213750.621 2337416.692 1686579.787 0 0 0 0 0 1155983.636 0 0 0 0 0 0 0 0 0 27796.24308 0 74906.08889 0 0 155289.5942 0 179653.6017 0 0 176415.7904 0 150355.9899 312342.1509 0 0 0 0 0 0 0 0 1488201.905 0 0 959969.9664 0 970341.509 2397364.367 2207149.799 1454791.345 2254190.141 1802542.729 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 692772.2026 0 0 1690188.379 0 0 376854.6693 0 0 0 0 0 0 0 0 2391327.529 379526.4166 406620.6228 444027.1629 1000636.166 1268101.973 0 0 0 0 0 0 0 0 0 0 239409.4366 0 299764.3502 0 0 0 0 0 0 0 0 0 0 0 0 3421065.706 0 0 0 0 0 0 0 0 0 0 0 0 0 231792.1396 0 0 1919930.675 564333.1597 544481.4985 606625.5142 565757.4369 1209916.08 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 532920.345 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1470125.445 0 785095.0143 2493862.124 821990.8826 338883.5454 0 104.9275_28.3 C02271 Dichloromethane;Methylene chloride;Methylene dichloride M+Na-2H Unique InChIKey=YMWUJEATGCHHMB-UHFFFAOYSA-N 104.9275 28.3 4 104.9336_25.2 2769855.14 1555249.043 1774701.178 1688380.252 3299746.947 3210017.373 3149265.814 3391536.154 2951599.1 3354055.221 3548063.605 3220917.306 3401911.699 3462829.628 3105579.416 2731660.494 3314425.152 3089541.105 3595867.979 3336982.065 2118982.797 3731419.676 2792019.471 3160554.975 3434939.594 3340113.687 3066297.82 3078229.504 3445234.921 3264946.246 2818049.258 3487929.549 3273627.914 3274285.655 2581688.788 2965031.207 3181930.017 2862091.095 2946901.538 3288713.144 3204314.628 3838613.956 3706751.542 3605306.179 3181889.005 3355403.72 2059190.766 2005838.151 1786181.987 1431866.22 1625307.719 1414608.638 2866540.111 3049855.599 3476552.134 3403730.681 3350318.901 3143661.909 3279906.44 3224552.691 3275598.542 3219497.481 3514229.17 3110730.096 3434311.043 2723969.607 3035711.258 2919515.309 3089112.642 3455765.521 3347873.155 3705929.913 2969190.161 2659033.345 3729030.11 3519754.744 3212471.716 3209570.827 3109531.725 3047473.707 3561498.741 3534965.665 3403128.896 3291829.266 3527872.333 3437870.888 3293683.251 3171036.963 3167640.094 3542211.577 3305829.565 3383037.992 3303896.876 3219116.215 1569235.245 1496795.799 1290167.022 1522499.188 1903852.691 1742268.537 2935365.096 2800878.625 3499025.438 3345792.315 2683182.204 2922272.318 3442751.386 3636101.648 3655060.201 2766525.344 3188665.417 2716041.913 3372318.819 3061795.656 2804109.934 3148620.867 3629547.744 3718627.245 3207031.161 3432807.43 2907240.168 2875985.849 2962599.892 3215087.437 2781083.466 3329390.14 3353807.164 3275952.924 3382646.617 2913673.824 3262096.496 3387311.741 2887998.958 2907837.744 4014520.796 3291278.363 3804365.821 3390507.856 3773822.36 3343084.526 2952336.251 3060546.613 1720239.25 1672853.681 1378513.827 1475121.907 1967680.254 2109000.266 2852281.882 2818992.432 3563484.959 3087501.885 2916591.342 3100766.353 3601844.386 3017135.824 3476091.371 3089515.578 3238262.024 3084388.813 3672347.309 3858703.104 3534606.513 3163899.219 2944460.287 3325464.416 2953665.095 2660137.488 2813732.892 3617847.704 2639306.457 2985289.745 2478975.049 3327460.541 3569972.57 3617847.704 3520854.658 2460265.156 2264028.011 3444767.815 3131755.723 3510265.309 3465655.224 3060537.856 3673352.725 3335114.532 3234701.192 2014763.638 2177978.519 1490521.812 3341033.456 104.9336_25.2 C19184 Vinyl bromide M-H Unique NA 104.9336 25.2 3 104.9533_24.5 235869391.9 153203975.2 173360535.9 168504589.1 265541769.7 238081722.7 225510926 213298370.7 210847299.5 241198967.5 227848962.6 218791536.5 167788958.6 217261217 191675634.6 196180643.1 165298481.9 181338818.9 200798620.5 218979027 221920456.7 245154072.1 197868610.3 225489871.9 238300905.7 231017846.3 194464138.5 190076425.5 234905164.1 237311828.2 228057370.8 221069182.4 210007987.2 223686348 242388683.5 195991444.6 228138727.6 244629154.6 219095362.1 224304190.2 263568521.1 228490043.1 216736799.8 220848907.8 228824531.8 234990307.6 180105049.9 175567555.3 161541556.2 145240815.3 183281621.3 183141636.5 189600651.9 189426102.2 249515138.3 201190538 244327420.8 221320299.3 230608211.1 214436431.1 216468456.6 236928023.6 271013249.1 264972637.6 232720314.6 224702122.3 202438565.4 208131237.7 181017877.2 245234749.2 211973014.9 241196211.3 203310737.6 186212961.9 215622449.8 213761601.2 208506032.9 190978682.8 203188106 208471481 224673682.7 224623554.8 218686053.9 232699126.4 211646009.6 194421202.7 223985895.6 228962179.5 243455795.4 235626492.5 223920471.8 213925917.1 233816843.7 222094431.6 178787817.4 167417599 150602501.3 142748868.9 174031937.8 178246471.4 201070694 199835536.8 235215877.7 203232396.8 217925867.4 247280935.1 236025438 252468465.7 240431545.5 203316963.4 194227172.2 191156220.9 255686808.3 201706667.6 197560381.6 213973155.5 229652006.7 220686611.9 225468300.9 229930472.9 213049367.3 203374731.8 233034265.6 216349456 176378215.3 197092233.3 225444466.6 225529604.7 215085619.1 172379279.1 236290095.3 194727639.3 205476486.6 221197327.9 244267160.4 235907041.3 233216505.7 222762403.9 258459855.9 263301989.8 228236546.6 234731520.4 180545884 177502208 155341252.9 168261615.8 186122675.9 191578894.8 221038508.5 188769252.2 240967118.3 204372743.1 213064452.8 215778988 220909930.1 227334769.1 248486345.2 226581948.5 200700727.7 214297651.5 262684433.5 239221533 251321812.1 230326334.7 233806055.1 212783543.3 205919268.7 187492936.4 181528195.4 212054301.8 182358118.6 215307919.5 192233827.2 205005327.9 243048419.2 218417449.2 217208036.5 208670441.8 182478503.5 215958530.2 230291857.7 229579841.2 234786331.2 234708522.2 241055797.9 226286535.1 210863317.4 182586804.4 175054470.6 163782481 240361269.2 104.9533_24.5 - - - - - 104.9533 24.5 4 104.96_29.9 2631427.308 1147489.569 1492955.255 1261589.759 3997535.363 4386895.549 3265623.072 3650283.209 2948909.471 4044912.476 2374623.738 3097530.885 1664384.445 3428326.297 1437597.474 4586669.005 1334789.227 2409344.492 3400520.681 2817985.227 3538349.388 3556241.709 2879520.788 2903284.887 3399219.491 4431183.362 2819151.208 2662460.171 3778692.932 4676426.212 4080042.692 3875282.892 4171462.378 4117534.975 3552577.63 3654607.189 2558287.234 4636723.767 3582170.535 3584508.243 2523606.989 3811792.262 3458245.183 3585571.584 4240998.588 4913559.752 1431666.302 1432948.333 1141870.694 3247785.761 1532788.602 1762531.254 3025060.474 2478309.108 4068328.154 1300226.966 2636562.609 4149561.722 2246630.518 2668079.327 2413905.757 2965800.387 4761270.095 3507692.53 4097116.171 3476410.796 2973888.784 2834623.23 1360936.122 5071406.968 4038176.404 3818369.454 2950760.172 2799024.798 3057881.972 3936354.113 3205986.224 2645889.002 3264612.679 3209485.012 2791212.61 3197578.33 4013218.627 4315096.43 2547953.841 5039780.591 2458339.176 3735304.66 2840541.53 3438240.732 3544137.317 1615891.736 3873864.85 3550559.389 4330561.677 1677729.227 1309136.984 1326519.736 1612668.925 1577502.578 2555726.217 1766004.29 4934557.336 2705138.034 3467403.358 2801249.536 2913571.348 5136951.145 4824293.447 998132.8165 3166181.848 3165417.123 5076640.912 3224466.779 2895214.865 2995611.505 2488141.657 3756811.983 4446821.643 3735942.932 970599.638 2827607.298 2758365.892 3204592.522 1498378.471 3870653.629 3729453.932 3298346.668 5132709.275 1461790.156 4570136.328 4532539.483 3478892.771 3931543.5 4860223.145 3147704.493 3311551.646 4369486.242 4299833.801 3170667.523 3623407.877 3452746.192 1390226.418 1532113.92 1249709.376 1178091.504 1399769.298 1391831.465 1805448.378 2280468.77 4050761.255 3150087.225 1924410.786 3011287.24 4017475.814 4620364.416 3227108.176 3835293.105 1794023.335 4241034.193 5025844.157 4618843.272 4999502.306 4209438.756 3933694.848 3949159.926 3119604.094 2389091.815 1831096.571 3204250.382 2702859.762 3599387.957 1245161.961 4215033.216 4371620.983 4160711.009 4008979.55 3735195.752 3414351.789 3719493.849 3969271.463 4032521.544 3443540.792 2458018.683 2976939.591 3910556.437 3558715.054 1478905.557 1298386.926 1273597.749 1921389.869 104.96_29.9 - - - - - 104.96 29.9 4 104.9729_24.7 3338997.238 1644034.129 1626396.378 1743356.182 3378678.749 3329055.655 3295266.365 3549875.372 2844354.689 3230650.133 3373629.434 3319646.801 2703615.765 3646824.355 3063829.005 3654262.977 3251669.304 2960389.004 3812357.19 3049828.821 3441182.258 3796915.865 2837071.996 3197288.315 3326535.616 3667792.858 2895907.704 3176869.619 3445497.846 3280613.357 3008109.892 3653642.905 3188463.42 3226308.511 2947651.359 2507810.553 2964168.782 3068071.247 3172790.583 3569927.344 3294602.343 3808556.137 3537763.118 3253079.653 3111419.719 3440390.022 2056882.36 2247931.076 1698952.888 1700735.095 1732098.17 1777989.562 2873038.895 3114970.235 3241365.395 3513012.549 3658059.662 3146203.462 3616129.51 3348985.947 3220622.843 3097253.26 3297985.918 3430208.165 3449911.584 2866276.487 3273989.613 2940657.154 3032626.317 3650491.096 3410134.727 3720218.796 2941071.025 2850674.777 3403095.149 3270791.019 3184303.592 3140524.039 3303778.401 2955259.132 3604715.505 3484114.885 3509510.061 3228009.827 3442114.498 3669903.984 3119474.853 3242160.59 3248585.186 3523520.011 3558954.304 3228727.935 3357662.509 3288754.33 1820576.152 1607393.441 1446599.009 1439060.73 1814844.542 1925124.649 3088790.003 3032932.677 3398589.984 3449560.935 2965740.845 3015435.135 3330423.664 3183781.891 3741381.706 2807218.769 3402022.644 3209693.269 3366667.18 3150590.791 2752693.869 3076478.57 3403752.393 3531264.114 3097751.028 3543641.42 2638045.65 2947206.08 3093939.168 3196213.567 3603499.508 3394792.065 3358542.624 3488918.207 3461663.948 3635234.106 3497102.71 3263106.71 3184526.697 3067929.854 3721197.005 3029125.348 3495957.793 3233902.78 3691929.992 3630598.324 3215869.2 3046861.285 1731999.582 1705002.885 1471488.9 1572867.17 1961191.457 2035780.902 2851069.017 2754252.491 3559013.924 3090195.624 2724739.645 3202469.565 3421625.781 3290586.747 3283239.018 3067139.426 2751740.751 3287214.707 3780079.43 3873135.341 3584205.681 3412522.272 3063396.801 3464187.042 2939825.827 2873124.597 2777449.808 3658052.358 3175941.785 2912699.594 2409365.357 3556830.793 3511101.373 3553071.778 3793632.752 2938842.798 3301066.856 3491608.304 3356384.502 3298279.876 3293965.983 3352416.409 3549895.224 3087852.187 3346952.785 2184067.91 1976109.586 1357381.221 3606618.254 104.9729_24.7 C12105 Thiotropocin M-2H Unique NA 104.9729 24.7 4 104.9991_20.8 0 0 0 0 1867815.618 1876646.652 480080.8684 0 0 105186.9357 341143.9267 256388.3883 226392.3213 50776.03304 148582.9914 206058.8949 0 0 0 47290.34573 110582.6144 525984.8911 0 753212.6394 1353532.13 0 2078947.979 0 231635.8767 0 73073.9146 360182.8034 294595.728 145805.7099 0 0 311760.4843 132110.8652 0 114197.8881 83126.44146 170244.2091 719047.6452 108994.1476 554659.9277 0 0 0 0 0 0 0 0 0 0 119128.143 0 0 0 631398.2203 0 617593.6124 312643.0399 134096.8609 728822.8121 502713.908 0 155576.5935 0 467522.7549 0 120107.6347 0 0 0 0 0 191000.7638 0 1449863.677 0 479161.7083 246423.427 0 0 1986532.935 0 0 436768.0025 0 0 0 0 319212.0161 0 0 0 0 0 0 0 0 0 0 1549320.551 0 0 0 47597.54126 0 178519.7078 0 44433.85455 0 0 0 659231.0192 0 0 33524.42686 0 0 361717.1295 161760.8582 108211.9976 1102339.888 0 0 0 788859.5759 88477.2434 0 0 0 246567.7954 870683.0799 0 0 130980.5182 300780.2387 1408758.906 0 0 0 0 0 0 0 0 0 0 0 0 768913.1155 292263.0906 191643.3288 145446.2297 91501.81668 0 109864.285 459304.0297 684550.5287 320017.3224 176799.7672 177304.1258 0 70675.16049 0 0 377136.2526 302039.4431 43213.92916 0 0 239740.1651 450884.0994 141431.2528 0 304353.1937 321076.5999 0 183588.5095 0 100916.7881 201987.4474 0 676462.5551 0 0 0 0 104.9991_20.8 C12538 Ammonium chloride 2M-H Unique NA 104.9991 20.8 4 105.0187_29 7955307.258 13195291.57 11132800.67 10737110.76 42061747.12 37465397.33 31209478.21 24691006.53 29108958.49 44172682.8 65907384.64 53019087.72 69117130.21 46196171.3 58969824.76 47093119.97 19788203.94 12412851.44 24159950.19 28720583.19 41211225.18 74625365.52 27151850.07 73109414.86 41208797.13 41093767.54 28593852.75 34224320.7 55516060.94 28786769.28 50396047.63 35690614.93 67149529.18 49498973.23 25582033.91 30493315.79 80659903.72 38674894.93 28726506.59 42451965.91 40088219.81 59782661.48 31805996.44 41655280.33 37986565.6 39591402.68 9833865.683 11206112.9 15470788.58 11891635.9 11144574.05 6974292.673 25277388.69 26038783.19 66547908.83 49079336.81 33762422.4 30240762.21 19531779.83 97257675.27 39088425.77 84468755.07 45730061.47 58888883.93 45545611.34 41906144.17 25621470.32 43038519.4 31642724.32 56077826.72 38074977.44 74089130.89 23047111.57 24568575.64 32663378.35 37464658.56 34287676.14 33928806.27 40603689.51 36346233.87 38857186.41 36788393.27 43500602.07 50635293.82 28888898.62 57735577.04 37620473.54 32574118.36 38588866.8 31505231.1 28795276.83 38197352.71 39252933.79 41477432.63 7862243.339 10732257.92 10821436.9 11847968.49 11211801.29 10551811.05 26549866.11 25460596.31 37577528.49 31386212.11 40283371.97 25699521.77 17451690.22 37966803.55 52141899.81 66363519.59 69323307.34 14423677.18 37826085.81 42608969.7 41855783.96 24349798.22 47955188.95 43526926.84 33796469.84 41744608.44 22124018.62 21387788.77 36020054.33 51496278.57 44407429.46 48498422.63 40089805.79 23217174.5 40613809.88 57535083.59 70145269.72 37888724.9 30601244.59 47467246.9 97194665.71 44355996.52 36917317.15 40975555.23 65183030.29 50001095.38 38175442.11 39992798.43 6472810.772 9460275.098 10548946.7 14865229.26 12735477.99 12857391.33 27175325.12 27967368.09 31649537.67 38787142.74 21904460.61 46207408.1 65873918.04 59176016.06 49440622.16 26921816.33 16956193.12 47987645.5 73669955.95 83997612.17 47340194.05 45661535.58 40024327.95 30493771.83 32431887.52 26808990.17 24321110.14 73511870.12 51452542.04 29977532.01 36964069.03 29604131.3 57848150.85 62492448.09 42111257.49 27582059.5 29251902.29 47613108.63 33203447.53 66819899.51 39165350.38 31911270.07 36762475.56 39450545.64 38290747.61 10090288.29 11203758.71 15003058.52 12050993.3 105.0187_29 C00258 D-Glycerate;Glycerate;(R)-Glycerate;Glyceric acid M-H Unique InChIKey=RBNPOMFGQQGHHO-UWTATZPHSA-N 105.0187 29 1 105.0372_278.8 2016224.803 3660554.382 4650298.636 3269409.05 6470233.699 6036185.652 5512448.535 2737081.9 5048672.408 5247101.256 4245853.713 3271827.23 4428211.277 6482300.871 5985307.136 4709997.589 5698981.301 3717871.271 7477531.832 5948110.459 4812369.908 11845181.7 5682183.746 4476991.911 15934657.36 8432034.41 5869719.583 5857398.283 3506745.728 10929916.47 3001335.158 8617418.587 8116034.537 2178230.434 6842089.747 9552587.592 10781390.22 5966076.111 17470939.16 12699372.67 9197897.376 7629249.194 6728817.035 7196330.755 12369706.24 14399680.21 15978727.91 20541151.01 7564391.74 11664724.06 11678684.69 20774666.71 22999554.92 17907273.24 10314901.64 3006341.879 3045125.935 7711537.733 9652607.399 6595959.443 12146342.82 14476845.97 12346787.71 6701333.711 4544707.781 4489221.304 4305897.128 4465636.633 4539127.876 4778981.962 4864384.264 4052775.709 4896831.531 5064533.744 4095308.768 5083532.305 4842247.358 5186641.02 4367979.307 4982400.182 5452242.838 4772779.593 5225949.609 5774965.905 5891084.65 5944989.747 5744071.309 6266516.45 7065264.688 6091593.388 6306165.248 6081468.424 5969835.98 5910283.634 6137887.524 8594328.512 5218681.54 0 11563189.29 0 14377689.75 12422814.75 8808604.395 0 7200897.443 0 5816033.23 6290376.546 6362755.553 6827552.892 10933443.82 8186378.477 9241596.521 10634630.76 7879093.659 7597620.162 9350856.756 9444379.238 7847553.251 0 12527366.18 7368048.536 0 8321241.765 10553719.71 6783218.169 11503179.99 9732468.833 8446685.998 9757501.603 15045662.4 9075609.649 5987086.31 8350406.135 8270309.117 15064938.1 11020817.51 9987128.613 9647175.224 9807004.648 12644191.83 13194695.57 8057604.561 0 6592875.539 3267854.044 13251270.68 11813842.63 10618227.87 11211344.35 8064155.838 10938283.99 5899319.396 8539440.752 7978304.561 6362167.822 6234067.062 6847164.216 6978068.388 8990054.099 7794070.569 6247021.937 6888831.052 7992367.181 9735912.697 7587414.55 7311818.364 10454244.53 9599695.66 11354700.83 10777393.71 7206839.285 9064929.1 0 9268008.681 0 0 8827905.494 14762952.72 7421229.146 8369984.859 10076821.54 7748402.659 8168606.219 9173417.959 16458538.58 13713241.06 13991615.72 14009983.92 9152178.247 7430563.465 105.0372_278.8 - - - - - 105.0372 278.8 4 105.9566_45.1 1704838.639 1282487.067 1071375.441 1378277.052 760136.8915 1092451.224 479534.6384 1050610.684 1994073.83 2374904.747 1496541.212 2379970.06 540474.8201 1088703.339 542040.9455 1385206.378 461403.2081 1075992.242 1909931.406 1294389.131 2012961.437 604506.0065 1761678.664 1738581.523 2417154.387 1363673.223 389990.8232 1363111.361 736349.8726 1787359.027 1462460.111 2354089.273 674123.7327 608411.2377 693053.8075 1011388.195 1238224.929 1468497.607 1279430.587 1275953.703 392064.7325 1649825.353 1238128.689 2540742.639 2925169.29 3078009.197 1194330.95 1167959.794 1025479.352 2210910.06 1749781.609 1391840.308 0 2034537.86 1700492.949 2105476.83 1202700.886 977230.2343 1360585.083 1098723.884 1284206.778 856892.992 3540342.763 868843.2822 1119681.381 800199.3946 480808.6442 932802.2228 113824.6738 955981.9427 1668917.915 1382946.582 279565.4747 809216.757 1190148.374 1802739.693 2173640.359 217685.294 946081.3975 1672583.147 1784497.672 1811545.085 1128585.746 983805.0217 2344893.355 1834689.665 1733741.178 1856291.616 1106892.559 1825919.413 1786904.301 1793078.36 2763230.238 575101.7463 917330.8074 1517780.015 2392958.874 697435.1769 1288671.107 552242.1595 1479784.992 2273278.715 2289386.269 716868.2782 1076075.974 2394475.316 2575869.983 1967860.551 1010697.425 816142.7149 808062.1666 83394.67738 2740002.405 750528.8456 1343803.205 1137932.526 992275.3453 2803615.382 1781366.191 2578777.669 2145495.422 1742230.561 822779.7093 410555.8958 446079.2117 1043413.662 1094154.124 162196.0289 2534285.112 1064096.725 887581.1031 1580858.536 1443021.812 1119661.737 1845985.807 925216.7789 2374143.233 982777.157 1106340.493 2309751.507 2592041.369 1898818.813 1630266.34 1155228.115 2654422.104 1183294.13 1402652.857 1195723.982 547145.8372 1002192.53 560377.7677 2136377.585 1423678.827 1138806.849 2885733.711 1752769.035 1158799.593 982023.4647 921690.5589 1764665.182 2177037.224 1471730.79 1682450.079 1505843.504 1388852.364 751525.9965 950802.972 2012974.891 1890645.358 356591.8913 860345.7478 829437.2875 141142.0298 1083471.537 1049790.998 1146868.587 408094.1468 3078843.479 5046618.835 972999.9094 2500913.582 307945.6453 1127946.973 1181369.818 1352123.587 1832662.848 2175987.415 1274234.294 1433273.313 1063684.897 1447426.45 105.9566_45.1 - - - - - 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206416.0246 258554.6991 552046.3885 1096629.918 164793.2829 209522.1401 360091.825 537921.8171 347033.5024 518390.9042 305922.5469 586224.5763 1108044.041 518867.2922 967192.0078 469826.4625 579295.4476 757138.6726 750820.9085 756380.4218 637284.0998 1092417.193 605820.6616 1138911.332 621442.5468 221555.8978 1016083.305 1011783.242 874900.116 1018334.899 1002441.076 362403.6298 571755.2852 279640.1584 251019.8299 0 0 0 0 106.191_245.6 - - - - - 106.191 245.6 4 106.573_291.6 0 0 1006444.813 0 1933306.883 811762.8405 1045439.071 1130862.659 1289855.247 1255268.464 1090717.309 1251560.366 1232011.654 1264283.236 1452901.553 1416509.863 1496356.008 1414314.424 1428494.628 1484394.675 1478385.695 1360574.668 1522147.368 1422168.016 711327.5421 1102651.305 1617772.944 1652404.639 1531648.352 1345493.638 1563239.107 1558949.117 1600868.132 1529570.073 1668961.878 1403044.983 1646937.196 1752817.482 1982990.969 1758678.06 1791305.676 1570647.492 1717471.765 1655045.283 1110687.144 1019339.191 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301131.6582 216880.999 253357.4607 289419.7878 201324.9182 231996.0146 231304.4936 290781.2853 282912.1293 284482.7886 341388.8936 256561.3186 296025.2947 302927.0395 196425.3227 223778.2554 266677.6935 287799.4563 265491.545 279606.8324 281383.0629 247048.491 274764.3899 580826.3238 244668.1147 0 0 0 1063297.799 649198.9332 448970.4965 214513.9114 229512.8651 285513.4159 261498.6676 266593.1969 268939.0756 271905.5021 223973.3718 285081.7587 279713.6301 289753.0691 313502.3319 302779.057 283282.1049 282704.7228 266368.9299 318558.5638 322629.7733 261158.8592 356792.6863 250910.7318 244796.4529 310255.1659 309738.1509 299821.3934 279861.3023 345471.2577 303326.2556 311601.4173 289556.0646 279300.1479 332687.3873 298645.8576 259862.9138 308265.9724 328763.2009 285027.5581 318979.5108 320683.421 295408.7528 260845.6643 318907.1352 459349.9062 200754.7553 245516.9635 194546.7832 713401.9992 228046.3356 275373.848 236843.1499 303050.8792 518307.4291 293846.3135 305224.1459 299375.688 311790.0896 304111.5757 1244079.895 444681.1577 244798.223 299352.767 268322.9456 315072.0058 291170.8973 310551.7558 268089.8155 273607.1263 289202.7127 260727.0677 231781.5435 265686.7362 283595.2261 252873.0277 297454.8531 266939.5464 277038.0286 264382.6555 244211.9295 300987.0901 412789.3883 291827.1599 318690.1964 400743.8328 301768.8147 279780.6997 289113.1401 291436.5992 291833.1918 244724.6347 260636.5903 243683.8432 188435.9408 404532.724 156655.185 127297.0291 142185.6399 202216.0712 200858.7693 315683.7636 212171.5814 207675.7028 260841.111 221211.4281 586626.449 285991.9254 255841.7647 234727.0343 302766.8227 347595.5707 287587.712 921298.0417 542757.0378 283012.8292 223929.4669 470182.114 552827.8647 233521.8523 298490.7819 247273.9804 227337.443 216128.6612 261016.2942 267318.9645 234230.4365 281680.0628 246223.3717 367262.7086 259970.5927 269797.5371 329613.5284 280553.8849 657729.2449 321563.9331 896043.6876 284084.0476 214186.4338 358393.1381 120828.9898 269365.713 106.9221_20.6 - - - - - 106.9221 20.6 4 106.9802_20.5 0 0 0 0 479851.4032 374067.2525 130378.3293 50865.08467 366425.8835 83176.94389 66421.47499 186327.3005 108711.0492 133456.4093 102020.0631 101780.3635 167277.2735 52596.95807 85692.91949 438861.8948 160807.1244 108112.0903 53480.59656 89596.59928 452495.7547 600238.0789 295372.0627 192116.3659 56471.61854 399146.0446 71779.02304 185003.4388 219023.956 40049.5817 70369.26416 464387.2943 404496.3378 195650.6297 158717.1525 53373.22505 65935.11108 107150.9702 73724.18849 0 415609.2889 408085.1579 0 0 0 0 0 0 372835.7854 384722.7126 0 169427.3836 0 153610.2523 108000.6839 130869.3663 219699.6473 234530.2534 457210.6506 193816.8421 0 107068.7059 57446.95664 35364.68912 208535.2368 57382.12339 0 562442.4973 343203.8729 261348.7769 451576.3918 51654.35505 55964.51943 111448.6907 193361.1392 231552.911 49697.82469 89201.53476 100638.3695 503350.7297 0 160687.6744 296101.2694 81423.41487 48213.82899 168048.742 47995.64017 364477.2833 515104.8733 634432.9648 0 0 0 0 0 0 287508.4676 249262.3571 135011.6655 179477.9396 213715.516 58272.24569 173046.501 83047.26289 60674.5207 929224.2728 512127.2281 72913.53215 264498.6993 110691.921 185027.2874 93482.9675 155673.5781 185834.6851 78839.90264 64504.14686 238113.1548 226438.6104 65996.94346 127583.2507 220565.9479 367720.7647 91107.72431 105483.6721 84182.59926 147096.311 144608.3167 166642.4498 204409.8125 200506.9159 242371.5554 156812.827 97828.3323 123553.02 49222.63313 161853.1941 395012.9421 516203.3418 0 0 0 0 0 0 231733.4243 212040.6609 132408.1469 139383.3936 120966.7197 223108.7088 91525.37701 153696.0888 127667.0549 0 83920.46859 170736.3424 222712.1762 148801.7064 216339.9783 114166.8521 129389.7093 242432.0849 120076.5175 226895.7275 207048.343 124409.1011 107911.2188 99243.39034 97709.02236 134483.1563 909028.0157 501006.6888 123803.6571 101642.0129 139059.5143 192887.6075 110745.495 212902.6534 102782.6428 0 283576.1936 287315.8413 296274.0168 0 0 0 0 106.9802_20.5 C05123;C19177 2-Hydroxyethanesulfonate;2-Hydroxyethanesulfonic acid;2-Hydroxyethane-1-sulfonic acid;Isethionic acid;Isethionate;Dimethyl sulfate M-H2O-H;M-H2O-H Multiple InChIKey=SUMDYPCJJOFFON-UHFFFAOYSA-N;NA 106.9802 20.5 2;2 107.0164_277.2 0 0 0 0 1037948.072 425288.7185 275181.7579 681021.8537 572605.0686 510792.0016 542350.5754 1105560.43 449189.6205 606267.4604 511000.5155 624395.1347 341560.4097 484784.6752 512784.1779 443074.0826 468106.1723 330492.6675 316751.1692 409994.6608 435969.8414 539170.7389 376300.5576 428962.9066 552908.3275 408984.6718 480842.0255 371996.9182 385509.4856 406573.7302 405446.0177 438131.0007 625364.7242 667512.3271 377685.4372 561501.2708 541229.3789 415237.4814 397323.9682 350361.8669 428074.9851 452147.0422 580378.2918 399769.6621 0 479889.8501 338960.3235 266670.788 787079.0171 325401.6875 490811.5206 393006.4651 325334.7814 323102.2483 367860.7592 298966.1254 814388.6857 464483.1414 454601.0119 464259.4554 258697.9786 356193.1358 252735.0148 278166.6526 318431.8037 528903.0559 645505.7274 309943.7174 499636.1345 377153.05 435920.2319 637379.1338 464208.194 691365.6923 484222.1028 510203.9683 369818.3449 335237.2158 444438.2761 290874.8156 915246.4565 744574.6756 326311.7435 612032.3768 481722.9439 784434.7286 523465.022 537176.1106 407462.1753 1104624.981 1024597.639 535794.0505 575690.053 609480.2206 194563.5554 277950.6179 441500.2321 328018.6334 426922.1769 635682.2497 220486.7791 685286.2875 332260.5448 440812.7912 369995.9061 601878.883 425203.2754 525128.4075 129239.0181 319766.0518 545950.5682 640823.6975 538511.9668 449752.5147 496108.7082 425838.6647 580082.698 683989.184 390479.731 542125.9676 273252.5067 508515.2519 441552.8821 552004.4159 333574.9988 352700.9933 606563.8318 772270.8976 490872.7297 508458.1147 619806.4926 417959.7182 684157.0057 412551.1316 561411.4077 734201.9869 590573.8003 883091.2803 832688.8179 972859.1586 893128.875 290858.3978 302565.1215 394373.0471 216776.3597 289782.2386 485804.0374 389061.8011 758748.86 412326.5238 479213.2613 437570.3112 669373.0045 698161.6589 447410.6782 409205.1655 398856.8365 452577.2357 374840.417 1046132.72 747850.3423 455790.8096 423053.6509 922125.4052 411333.2655 410519.4706 563801.3574 510527.1327 296578.2489 495845.9126 706898.5435 847270.2464 471211.6175 668344.6608 756084.5433 474175.2467 490235.975 360567.181 756694.3461 427141.5653 128660.784 900568.9998 740181.2336 383121.1915 612309.2465 350347.7055 19870.90566 107.0164_277.2 - - - - - 107.0164 277.2 4 107.0232_20.2 0 0 0 0 0 0 0 0 0 0 223738.4298 1061286.643 0 1644178.918 201322.1564 182627.1414 0 0 0 0 878819.2079 316193.3545 0 205432.6492 0 0 0 0 217981.9591 0 187900.5673 0 272355.5176 0 0 0 2352698.965 545970.4128 0 755772.0214 771629.9822 1720685.092 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 496627.2715 0 0 0 0 0 0 0 0 0 0 0 1687733.69 0 0 0 0 0 0 0 0 0 0 963590.3409 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272126.5411 1053688.663 0 0 0 0 0 0 0 0 0 0 0 412196.2299 0 0 0 0 0 0 0 0 0 0 2086532.671 0 0 0 380326.9016 0 1010912.588 0 0 0 0 0 0 0 0 0 0 2157442.609 0 935293.5085 495585.4129 647372.2688 720612.7245 0 0 0 690065.8645 149511.9741 104294.2225 304229.4014 519940.3941 0 0 0 0 841935.1628 168124.9674 0 0 0 0 0 0 0 168970.3245 0 0 1614668.247 0 0 0 0 0 0 0 0 0 107.0232_20.2 C19282 N-Nitrosomethylvinylamine M+Na-2H Unique NA 107.0232 20.2 4 107.0371_27.6 0 0 0 0 0 0 0 0 1538048.941 2739894.994 0 1959293.992 2637330.335 1972019.547 0 0 0 0 2513795.456 942843.3367 0 0 0 0 0 0 3666204.539 1760456.689 0 1018382.658 3117223.259 0 0 724799.2521 0 0 0 2794176.147 3024427.974 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1628774.122 0 0 0 0 0 0 0 0 0 0 1756364.981 1669151.412 0 0 0 0 0 0 0 0 1061927.311 1465863.437 0 0 3274151.001 0 1712920.531 0 2200982.461 0 1231301.465 0 3807640.517 1091478.517 0 0 0 0 0 0 0 0 0 0 0 2659085.286 3705851.838 0 0 0 0 2977529.779 1808586.177 1083849.801 0 0 1075358.148 0 1209388.383 0 2204606.244 1645413.727 0 0 0 1154564.881 0 2975177.295 0 0 0 0 0 1342926.955 2364857.197 2393698.462 0 0 2027233.454 1687673.559 1751361.87 0 0 0 0 0 0 0 0 0 0 0 0 1750305.519 0 0 1432586.672 0 3054626.075 0 0 0 0 0 1653345.719 0 0 0 3288474.995 1500072.27 0 0 2124778.542 0 0 0 0 0 2154368.869 0 0 1590354.741 1445553.728 0 0 0 1243859.063 0 0 0 0 0 0 0 107.0371_27.6 - - - - - 107.0371 27.6 4 107.0496_191 359940.6668 250642.2437 542976.1735 368103.7713 474505.6577 251277.4942 411901.0139 615781.3752 385735.5212 290137.4239 345068.9186 570802.4399 392322.7333 307471.6361 418268.0179 788510.9021 446635.2893 447114.9744 305846.2044 439278.1041 483373.1864 673540.8371 301002.2308 106455.4902 384229.1046 471130.6441 622866.6986 370694.6145 525638.9406 416922.3018 246688.1645 320572.6576 171320.5141 381517.736 508228.9092 436148.0682 114227.4157 196431.787 648402.6801 605979.246 606578.7013 451733.0006 317059.2966 387844.5649 267666.2314 299715.1161 197708.9334 227872.3053 497437.807 641274.1969 493671.9351 683195.277 431496.786 553272.6226 497773.2132 631824.4157 581520.3782 661397.6099 655677.2169 274187.3268 316865.9716 415690.1136 756533.1188 489846.353 320065.2443 125549.7065 279639.8152 309500.3925 385078.8638 272747.4143 333560.2654 183634.3655 293570.5559 301625.3751 358378.3024 424451.254 281413.5595 230502.9907 188109.931 261033.03 470315.3867 433186.3232 303652.9396 256383.6561 490198.1651 288195.0826 470954.8817 285950.2576 432698.1614 317471.9036 416736.5598 330199.7705 186372.4466 223267.1686 330817.6892 334272.5801 481760.3681 515410.0549 493280.4373 281498.9305 501531.3063 261478.6758 360904.548 395036.9544 218214.5482 245759.6067 94639.84216 350512.1706 389498.1733 399929.6841 93326.77508 290827.0177 248500.346 371519.8462 677670.9735 338635.8668 508988.6748 414948.1945 175865.5145 526361.831 636366.3138 309188.2936 269433.2487 331613.858 438774.8762 280285.4441 430014.5735 199386.1168 432675.9976 432089.6947 473796.5205 588049.7781 453985.9093 529880.697 312861.597 533222.7637 410878.6649 365962.896 517870.5707 483634.0414 210831.9526 354369.6109 435098.0788 545236.384 492230.1234 445912.7362 374470.6949 512632.122 432566.5478 445445.778 497655.2179 414024.5395 258189.5352 568576.3717 428108.8301 251756.9823 127308.1196 330018.497 375229.5555 369020.8515 399673.1711 368790.1544 399613.2498 382190.272 366470.3436 429971.5269 430266.4254 189619.8649 455848.1179 366722.4411 363459.7257 370257.3706 334468.0825 413717.0148 605860.2686 0 300228.1883 447710.8036 223242.1415 425770.6149 549662.6373 664602.4156 138981.8614 344012.6916 362781.3308 545079.9409 591466.9552 501464.9293 418243.642 627800.0293 497909.4554 107.0496_191 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 107.0496 191 3;3;3;3;3;3 107.0496_29.2 19071806.41 18017593.94 15640963.14 14852467.52 250994.8297 686421.4732 126828.1387 158378.2562 1373059.368 124938.5991 161920.2053 389004.7777 1725165.396 146264.7212 582034.9436 127532.3167 492093.1504 145722.6685 736503.2137 380527.5245 618297.6593 291080.7618 113083.83 232235.5966 948325.4993 576036.0162 1495434.026 299759.9505 511623.2002 457236.4829 439741.9432 402385.0254 1111997.414 843342.6829 169536.9247 1894417.654 723380.578 1098534.372 366503.3909 171380.596 127075.077 157034.2311 1024185.175 358091.0455 140883.428 246997.0833 14703611.62 14863287.23 20968034.92 16138262.96 20890744.65 19713308.47 537338.3769 691998.5233 619431.3397 345533.2725 434325.3241 686769.9832 500968.8055 456988.0283 380707.8487 723278.3778 596423.6705 387968.8573 325770.8559 331902.0952 1187783.764 1004136.089 1826530.685 1087053.27 420425.9182 480962.5763 749730.8144 736179.8616 730589.9627 1327382.994 672755.8215 434196.965 399203.7657 525442.8378 635446.9266 690866.6612 1264296.943 398549.4134 421853.5643 1203800.397 1447407.114 1536417.865 321225.6186 865692.4392 1052840.69 304229.5497 785910.6376 1352165.716 18347003.39 18574050.04 15254427.26 18105420.06 19329197.84 18951896.27 0 0 0 1680299.075 1728962.415 235567.019 1599110.227 0 0 5193151.563 2016249.898 0 0 0 0 1243859.804 0 759277.4882 1312860.45 0 0 0 0 0 2511119.809 1795789.527 372648.7235 2099438.711 1415371.125 1877308.61 381281.6375 1266452.481 1610210.012 1503975.221 1261161.5 0 527432.0349 1099255.864 0 0 0 0 16759364.08 17618760.69 16663358.75 15687177.82 15338493.95 15140537.13 0 0 796781.4399 0 445919.1011 0 476809.3683 1371827.462 304731.0814 1715698.433 520033.0724 1386344.308 479477.2191 606409.319 1253680.261 0 0 1138827.04 735616.6858 0 0 0 0 642475.6115 599067.2369 451009.1592 0 0 752366.2931 0 1473716.342 1137142.718 2317462.126 445325.2902 0 1680271.482 0 211355.3483 841771.9305 13727622.15 14631153.7 15699135.23 23380322.8 107.0496_29.2 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 107.0496 29.2 3;3;3;3;3;3 108.0211_146.9 817336.6642 659603.6788 327550.067 238424.7992 433516.6735 573717.6985 520441.8521 425856.5818 718218.5227 259717.1933 508492.9617 315736.2758 358851.4917 665048.2119 546511.5335 617087.9872 373135.5705 400491.6165 595932.7549 587352.4072 472655.9158 421283.834 480890.0932 328744.9904 455951.3951 734911.0116 473013.4302 323065.3228 520436.3519 369262.0385 201966.2281 558761.2174 304900.8367 240685.7346 228366.6104 525129.7608 372987.4082 267490.727 439161.9648 276395.5879 522479.6847 339887.4107 301491.0423 500743.1477 207184.2208 304338.7827 348382.5049 367483.7477 357225.832 426108.429 253518.2364 331007.3172 179417.5097 369043.6035 302263.2032 140325.7415 505513.0279 162759.2683 221675.3455 293102.5881 150632.5676 433046.181 577403.3669 828942.6226 419468.9488 469393.7719 476805.5836 392908.3819 322665.5322 484625.2981 412835.8953 485997.1978 390045.8787 642623.2266 503573.6933 288523.4146 420731.9735 581615.0875 261268.7701 675584.7317 632119.8208 515489.4489 544621.4298 557469.4268 506670.202 342004.4405 469577.1203 409144.7329 451928.7976 498277.7599 644234.0462 211830.1037 686204.1952 687027.9399 474371.3973 276149.4771 511422.5168 124095.5201 52118.25128 174663.5564 340337.7808 227403.4976 195940.3286 305463.7562 205123.7199 461427.9319 194648.2027 423163.4301 569282.5493 394777.7368 493385.2801 412949.6497 356528.519 362557.6966 414625.7834 471984.6447 431060.1086 536685.5064 417961.4932 512742.3316 596930.7947 636092.5884 412775.1586 618627.874 500359.8303 432102.5975 744263.869 685598.394 529418.0149 658123.366 384263.0547 634440.0174 525341.9915 537700.6117 600943.7721 673344.5322 486938.0242 644383.1455 548725.7122 462556.0743 626223.6508 728368.4603 507230.259 241760.1685 509015.9272 234557.1448 374975.1645 182112.4644 335973.0623 525003.7935 249588.629 295902.6758 797484.5182 478457.7686 472820.4113 476367.9905 557825.2812 403515.0072 581641.399 607547.2949 511077.2059 414904.5715 371414.5204 501119.6167 472342.4787 640904.4439 626849.3339 494033.5734 470264.2463 438406.5237 271700.3836 708795.4954 531299.8654 450883.2101 335367.215 646487.7185 381555.626 658878.4195 587722.6594 562753.4872 620823.3715 545693.1439 476459.141 367556.7256 466373.0296 623853.5194 594623.667 150887.1747 197202.7407 257989.5188 486847.2646 108.0211_146.9 C02389;C05060 p-Benzosemiquinone;4-Hydroxyphenoxy radical;o-Benzosemiquinone;2-Hydroxyphenoxy radical M-H;M-H Multiple NA;NA 108.0211 146.9 3;3 108.0449_217.6 1240388.862 1006335.445 1009360.337 867780.3154 983196.6534 861751.395 1175370.341 1004593.331 835325.5696 622134.1148 508031.8499 490082.8897 392419.9992 983237.3712 443034.529 378056.0527 444254.0427 467193.2838 425686.4082 953366.3523 377882.4133 528269.4172 690607.5881 921486.0297 778953.3468 659889.909 582614.6696 643778.8004 612426.1262 377746.7996 431132.829 514390.2139 706320.2684 503296.812 635757.7385 435299.8374 314933.4313 548634.8586 368051.5984 757108.9423 662383.1146 1134098.35 568064.2962 900043.5868 620923.6869 452547.3416 0 0 0 362761.9168 298656.3204 430129.6143 644411.7866 557037.2938 694484.4704 1092550.16 537677.7521 772880.1269 878850.5396 607134.8628 665334.8332 492696.828 1095184.442 1335304.854 1953900.099 1359427.433 788270.3523 764895.0418 757435.865 454972.4437 948204.0803 591479.9058 838963.9824 945329.2411 559478.6556 521959.7524 496815.6929 451007.6304 617642.1276 739284.7986 591406.435 431065.2998 543477.675 606661.332 500627.8766 296586.1044 590569.3425 645495.5986 732687.5995 472382.1666 376398.7984 428347.8302 523125.8042 411466.3857 347512.2339 387382.438 416223.735 309095.43 804666.5855 58344.94519 325756.6056 680153.8973 189749.7449 612107.4721 816305.4608 721083.5529 803909.5536 970691.9018 615816.1197 690413.9342 771166.9386 563828.0185 508884.372 851242.1971 1133659.271 868314.8283 494483.8903 569331.352 752645.8915 436500.0959 457456.59 441249.6336 667507.8805 897072.7968 1030408.895 728984.8862 465289.9639 640513.1608 0 1262977.437 719400.746 438371.0629 769300.1324 600506.2751 671074.1367 515423.279 882334.3668 443314.5394 681221.3701 1162069.121 805014.9358 614808.7471 582418.4121 559841.754 0 0 462430.237 665995.2302 1107782.067 437054.0749 701637.6898 610384.3199 667039.9764 708088.7394 1383685.173 756219.3421 409932.9144 829927.9222 723584.3998 820765.9769 1048341.828 936032.5516 790370.2458 678696.4527 271778.1378 817289.591 539030.8774 809332.9054 358482.6846 839217.9968 791262.4571 725206.901 647944.0248 620425.8045 596001.4596 634797.87 844811.0967 565554.1014 501580.5281 380679.5518 425228.6369 574536.2903 470837.9563 961355.2092 694691.958 393428.6468 551578.6264 569520.9454 682054.3308 414966.0941 637702.6023 108.0449_217.6 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 108.0449 217.6 3;3;3;3 108.1624_294.4 0 0 0 0 1872426.282 0 652989.5979 500820.017 622184.5459 582149.3013 475206.7259 701346.6064 520631.0753 671023.591 539627.8476 559071.7169 510283.4636 539443.4443 586376.9889 623572.0996 606171.2245 821463.3398 571180.8652 597772.4642 729560.3072 1483520.264 578985.0058 569558.7634 575076.627 515099.9477 542922.1959 680740.0259 640806.3648 680915.6943 693529.2017 612200.241 674515.2831 691399.1821 688678.1015 672225.4474 662539.4229 570238.7909 811647.2624 590098.0529 1020932.684 828535.6906 0 0 0 0 0 0 918469.2031 1862652.139 447096.4624 445751.9355 474766.3331 757863.1028 615323.0452 701627.7583 613530.9411 571781.4716 593277.7414 469414.7118 1116359.776 378162.4089 495696.51 438834.9167 569295.7802 598660.7874 604978.9417 570827.0595 505963.8474 486298.2891 726475.2447 599939.3225 600981.2748 578798.6004 471299.2942 505614.1358 494332.6793 494323.7008 525005.4017 712054.9127 674186.3899 773230.6642 640576.3587 658539.1489 693944.4265 688116.0481 704618.489 724218.9534 761413.1926 722825.9427 962395.5044 1297924.785 678082.1511 190261.0399 625094.9164 171699.6352 607515.6198 306736.9102 368747.5145 513547.959 558149.8077 548303.5644 696435.3485 606754.7755 553871.5065 448314.65 530942.3365 596934.0934 624998.6626 554459.0141 523216.8717 504714.9765 671966.9166 893084.2339 730280.3371 714567.8048 861078.4515 995264.22 645292.2362 685271.5066 707095.5554 716350.2972 748033.3698 721145.0139 687680.2477 553391.0364 600854.5381 793267.8575 1007093.85 765174.9313 948341.0974 1097484.145 953810.7888 1142276.505 1078898.777 1145900.6 1266791.363 1351114.075 312951.4701 288517.3861 569601.2127 220565.8979 53322.28728 323020.7312 448409.5017 348558.6712 500156.5177 631504.2126 713793.2287 651923.792 710973.3952 664677.9055 782832.7449 591343.5232 611210.0602 717830.16 789544.6111 760344.3773 822275.516 720676.7984 780709.5881 776946.7757 802372.0589 1259804.372 1260932.204 936937.6159 704918.2512 662883.9947 676919.6898 1111676.759 841711.1503 914404.2361 852606.6165 941747.3398 835159.229 1054134.304 905157.0234 1130076.861 866980.6612 718563.2509 638623.4638 957543.3129 1292439.689 626922.0781 641811.4864 330052.6134 182203.4181 108.1624_294.4 - - - - - 108.1624 294.4 4 108.4477_211.8 0 0 0 0 0 0 0 0 0 0 0 0 214423.0158 0 0 0 0 0 288165.8758 0 376183.7562 278224.737 0 388742.5227 0 0 348829.0065 408072.2034 304750.1908 405316.4265 365284.3823 316220.982 237950.4311 283178.8886 295725.2417 732113.8461 357841.1418 329947.0094 171657.6189 360833.9748 0 278420.1481 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126745.4018 0 0 0 0 0 0 0 0 0 0 0 0 500463.5762 0 0 87444.16489 97654.57018 0 0 0 1355569.363 0 0 0 0 0 617113.309 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230947.6891 0 153657.7103 254008.206 0 0 0 0 208214.3712 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 383204.5724 392998.734 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 387292.9941 0 0 0 0 0 0 0 0 0 0 0 0 108.4477_211.8 - - - - - 108.4477 211.8 4 108.4531_293.1 2018226.547 0 0 0 1557595.018 1167236.248 973694.6026 886244.8604 1085530.262 1201751.232 1032856.178 1183916.27 1113047.944 1251437.787 1210624.655 1145976.852 1259645.625 1270646.928 1222928.807 1301711.777 1286821.861 1244968.653 1412105.597 1264069.749 825099.6414 1419396.616 1427000.235 1283173.466 1345135.85 1270422.969 1219096.315 1392454.83 1287703.538 1356166.525 1396129.974 1236645.951 1454850.448 1355779.447 1536318.837 1429946.853 1591179.545 1202668.576 1196808.906 1445540.644 918938.7939 718880.2853 664263.9925 2258601.228 1252019.715 1800413.845 684635.3555 891950.9235 1018188.89 1123036.847 817232.7119 1062517.963 1062927.451 1118165.702 1229069.011 1243018.565 1201658.671 1226379.625 1120250.092 907981.0193 910070.797 1045668.12 965732.3913 991744.9279 1068833.863 1035108.392 1188003.532 1195323.912 2648014.975 2571445.597 1188036.245 1217000.641 1243196.755 1167208.897 1286741.872 1199960.293 1279999.548 1222419.053 1448462.955 1217997.807 1302345.93 1229281.452 1247499.849 1311590.214 1355018.334 1324373.649 1416093.338 1342228.356 2710577.839 2985372.059 620575.0101 877680.3974 871932.9315 326716.5846 336651.0556 98966.28371 1055325.245 1536234.565 698658.8623 773406.1399 863220.9909 931766.744 1043595.632 987232.5744 1081874.577 1070477.728 1147539.921 1455566.963 1385981.664 1286125.087 1300109.456 1186788.971 1191852.289 1369362.334 1372363.061 1327979.877 2679960.352 2557946.388 1386217.831 1525256.423 1449091.458 1513524.06 1498180.099 1619860.611 1434255.926 1527029.908 1485400.971 1582033.03 1608637.364 1639465.198 1489209.89 1657573.03 1531646.675 1730386.629 1650555.063 1700475.273 2795633.91 2462725.486 572358.8337 555395.3953 866419.3825 314053.0298 122506.2036 72698.69203 1059860.477 1072470.226 954904.1867 1148371.818 1265580.332 1249468.93 1393992.949 1433778.612 1373929.072 1259270.235 1401492.897 1435665.706 1559291.623 1472346.173 1454480.384 1321477.871 1531145.692 1550514.937 1601107.294 2190558.221 2180107.864 1670220.664 1701034.023 1658924.925 1835443.369 1748311.798 1798925.521 1689242.83 2110042.282 1756226.009 1703553.552 1791780.25 1739194.681 1700007.505 1742338.572 1633893.923 1585737.767 1908807.628 2236601.753 508504.21 477906.4104 495828.7011 368307.2845 108.4531_293.1 - - - - - 108.4531 293.1 4 108.9013_28.2 16837506.25 65991270.85 46109307.51 44027895.02 7544770.954 7656018.198 10287368.53 13399168.17 9385689.305 9589925.213 10603579.49 8682866.586 10396305.57 8875870.107 10734011.34 11057406.8 11726631.3 10815181.01 11561505.16 7963660.48 10972669.19 10043077.04 12105450.15 9763806.846 8420786.069 7681749.385 9667404.194 11262825.31 10390350.63 8761312.512 10453303.98 10711168.91 8435624.96 8772908.802 11966415.75 6858575.118 5685704.367 9687843.515 11780201.63 10249914.61 10637691.87 8598434.861 9603096.519 8800939.123 7299930.087 7164583.354 38246799.1 39606440.73 72045947.98 67651553.62 49583987.02 47459545.84 11682065.64 10036132.64 9185783.511 11798214.92 11633632.14 12249575.79 11482820.54 8934546.037 10733060.47 10899117.58 9059241.109 10775560.71 10572131.08 10055489.91 10020076.88 9927663.134 11120616.32 9967487.203 10741638.39 11213940.18 10480208.15 8998811.627 9455681.726 9365633.222 11098630.45 8678524.847 7251954.697 8741900.795 9763883.365 10199418.44 6013761.775 9112588.741 9076559.51 9765042.042 10164553.25 10165425.88 10796456.26 9006398.469 9732441.586 9636334.13 8401418.455 8308615.023 44596631.45 43808129.12 63850200.76 73653494.42 43881991.58 45832539.67 10553599.74 10275557.17 8833041.541 9413574.897 8559199.51 9264615.787 9462271.916 11293093.76 8721227.615 5679428.979 11479758.75 9952438.683 8397072.714 9123235.455 10977192.75 11732013.61 10492664.74 11651074.49 10579971.24 9920279.22 10136069.69 10308202.39 8146144.329 8871625.269 13223158 9562834.094 10959140.37 10760420.39 8840717.338 10327746.83 10273262.52 10690317.86 10367486.08 8755501.402 8312969.139 10086664.77 11079745.14 10816464.69 9043428.106 10258287.29 8586921.57 8831031.261 43355371.8 40563984.67 63726619.01 64232810.41 43117891.88 44280521.45 11408194.27 9785231.344 9108130.907 9688297.308 13213212.35 10288406.41 9414904.718 9640887.072 9827064.36 8448473.811 10751452.97 10386398.11 7833783.263 9541241.232 7205690.831 7720239.473 7563676.758 9881603.783 9946960.825 10333445.18 9862202.953 9523624.197 10614144.17 7919531.153 10647008.89 9281982.999 8762979.628 8358417.053 10442174.52 9532439.232 10948469.02 9946633.872 7307701.439 9742869.848 9688357.202 8603434.529 9273389.925 8613044.045 8535339.963 43308751.49 43330685.15 67115600.49 12586396.37 108.9013_28.2 - - - - - 108.9013 28.2 4 108.9192_20.7 290753.549 0 0 0 0 0 285205.6815 283783.1819 496445.5633 296805.1837 285510.8939 202053.1398 502882.1657 290323.1089 276983.7528 287897.1221 263752.2448 276831.8608 307146.4582 285456.3747 0 312124.3736 300861.5097 266509.3942 710849.4651 462399.3744 268999.4232 248613.5159 319895.3877 293750.9163 308716.0883 291104.4719 269601.0394 291902.024 324569.281 228535.559 246617.0169 283182.0419 275521.9708 279594.724 417135.5561 305196.86 308187.0851 307760.6923 0 0 0 0 0 81149.90001 9293.918689 400442.9448 180923.0868 164847.8023 323633.6424 267789.8079 304232.4803 297507.8498 301549.9157 217460.6228 275730.0737 256744.1751 356657.4584 348781.9009 322301.7836 410233.9917 348396.7926 310382.2755 329049.6588 388484.4862 311489.2261 426091.2786 277578.3419 217705.0063 342704.3527 451624.017 410004.0576 509608.2491 377425.6604 345092.275 391039.5191 384961.3427 311345.3602 442858.8783 359952.5525 244443.9565 395724.8978 392013.912 309272.1838 371475.0158 367233.7994 345304.6186 306946.4568 327590.2682 460900.5392 827774.8681 302925.7509 139433.8645 179066.0006 153031.8199 241585.1718 235688.7038 355861.111 291391.4396 611315.2938 372224.2592 364262.4933 432002.5725 386980.7705 1197160.011 317602.3133 283701.326 385869.8265 500568.9825 309509.3503 358063.9544 372472.37 340432.743 339505.8982 356410.2348 307282.701 236533.5504 277426.3436 338194.9842 344008.9249 328165.8044 274510.9089 332951.8572 512867.6624 247336.6879 359089.7261 337719.3944 323082.4417 346524.9487 372617.3217 312671.8377 338679.5675 330686.5894 339895.2577 387023.6212 251977.789 517129.9845 165452.1746 124154.6803 227891.9926 300536.0227 585314.9452 337023.2281 261347.7773 245841.8267 318563.8138 258390.3196 251057.7842 283726.6818 289190.0039 305851.2988 323355.3374 286404.5564 292435.0329 320020.5754 375723.6674 346664.5883 312592.1829 315922.152 309776.1144 258337.0656 290200.4974 257274.9157 269534.506 304044.1262 256623.3537 278658.7703 272126.9079 307643.8265 287091.5322 262376.3772 287713.272 277460.2903 308364.2192 306315.9394 299347.3947 340635.1768 315078.6095 323603.5007 309710.0795 307254.8065 280091.5677 1149200.18 945080.4787 459084.461 310660.3961 108.9192_20.7 C18902 Methylselenic acid;Methylseleninate M-H2O-H Unique NA 108.9192 20.7 4 109.0289_171 670297.761 480457.6441 379574.2 281774.733 252611.5657 680397.4354 445089.0423 250116.9747 452181.417 378272.9729 510523.7738 241318.2414 267421.1788 642518.7927 351617.5575 528364.1476 352139.7078 151940.415 352858.1294 220029.1007 152257.9969 458343.6489 200220.2918 202665.3857 569566.8135 287008.8249 232200.2096 576143.0462 490605.671 236402.8758 508345.3342 290639.1285 146626.7847 380969.5573 306432.8161 376579.7753 227396.9991 199235.502 310483.5581 157043.7547 465823.7024 276851.3563 306691.4594 658515.4752 334095.6239 253698.4966 336602.2315 317940.4366 238527.2408 239877.967 144734.0907 303488.9308 385151.0219 688242.1952 120267.0257 506020.202 491552.5835 458449.0824 248170.9495 356229.8635 297025.1912 261006.0989 454396.3943 553989.1255 616839.1871 260676.7239 678413.3297 192207.9694 288674.5845 425776.4536 368203.9231 457977.2837 368814.5438 255924.6868 96600.47966 184153.9966 603850.4822 188156.9183 271541.8439 224699.2127 317977.831 511427.0603 414245.7079 302358.0547 248331.0533 285314.6971 255348.7716 406450.3895 158915.225 169658.8756 294537.5257 488513.2311 471406.3559 523993.733 433301.3308 320016.6167 401459.0153 361828.2178 383171.7355 277115.2793 437886.7454 203326.6878 594358.2422 348139.2051 280705.2406 319244.5311 443499.651 380584.2919 239015.1267 409650.2185 247728.8605 246418.1627 373867.0124 409650.2185 347748.5702 333423.0501 363728.4125 604142.7709 463548.5141 227118.1098 247443.8126 423614.2054 326290.8842 515792.8606 285163.404 271378.5047 475379.4924 240358.2841 757234.3613 305899.5159 201329.4874 346982.9704 616179.3269 307399.002 395828.7555 372924.9367 148147.1693 301786.4694 264097.8453 349082.4001 309135.0329 24082.33007 596453.5678 446037.0992 375042.2752 324521.4595 321265.9143 313794.1162 310338.3767 628518.66 295163.8734 130430.3687 473042.0349 381313.7175 326858.9948 204386.1513 444436.1606 0 207641.6964 351737.0227 540080.7205 197262.3054 466122.6906 432556.7169 200781.5302 344757.0021 335327.4572 313143.906 470930.3502 451117.6688 470979.7901 396191.7685 184595.1936 408920.6803 427614.2211 514037.1086 406023.762 280524.4076 285123.0711 456410.3642 351660.99 254161.3088 569724.8334 418759.6028 330196.9398 526352.1481 336155.5762 377642.0529 184839.3969 513656.1963 709098.6454 109.0289_171 C00090;C00530;C01751;C01785;C11115;C15571 Catechol;12-Benzenediol;o-Benzenediol;12-Dihydroxybenzene;Brenzcatechin;Pyrocatechol;Hydroquinone;p-Benzenediol;14-Benzenediol;14-Dihydroxybenzene;Benzene-14-diol;Quinol;4-Hydroxyphenol;Resorcinol;Resorcin;13-Benzenediol;13-Dihydroxybenzene;m-Hydroquinone;Benzenediol;5-Methyl-2-furaldehyde;5-Methyl-2-furfural;Catechol M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=YCIMNLLNPGFGHC-UHFFFAOYSA-N;InChIKey=QIGBRXMKCJKVMJ-UHFFFAOYSA-N;InChIKey=GHMLBKRAJCXXBS-UHFFFAOYSA-N;NA;InChIKey=OUDFNZMQXZILJD-UHFFFAOYSA-N;NA 109.0289 171 3;3;3;3;3;3 109.0401_123.2 702819.852 555998.8316 187283.6782 344102.7254 201504.9606 194353.4099 116427.5108 134377.2176 170541.02 104298.0543 217299.3012 429048.0896 510107.5929 148862.8887 120437.2971 128039.723 185617.9207 172290.3374 170719.8903 197339.5876 172025.5135 297772.9061 87317.77269 85925.54322 165725.0114 97611.52307 116508.4595 275834.9559 160898.1227 229446.6012 112366.5877 153227.8044 126352.6403 204968.1259 122564.5924 116175.7432 200051.3668 149315.5047 232861.0233 155589.6767 141810.7829 251882.2115 92587.26765 130588.9521 182553.6232 138966.7006 252861.4288 260641.4195 388596.6209 492642.9924 344264.0105 97930.1558 217198.0549 186884.2194 135231.8393 143756.5714 143174.8322 251270.2685 242878.3118 142509.3608 177646.5678 170817.6115 203359.9188 461433.2227 147317.9795 90356.18258 137422.0336 93622.93326 222496.3075 85282.01327 244714.4386 183398.1702 308017.5516 181113.0795 0 119004.1467 171264.1831 198436.8661 171423.2742 152176.0401 360185.084 135847.4701 270804.1856 172176.465 134000.9765 427678.3939 196837.9805 156374.2115 121916.4312 192477.9269 233633.0844 211907.3782 190978.7224 169004.6107 273125.5603 178961.1628 170563.624 278145.8817 213932.0093 165854.9794 159945.5717 170704.1714 223176.3926 197955.8376 140334.7522 51845.85108 242242.8341 147354.5852 151463.3175 158308.2096 394968.3341 211968.0205 219409.6143 115930.7641 124880.7605 169293.0168 301162.4988 269831.169 459615.3305 243538.7708 205359.9063 103417.9989 279127.8761 299482.855 211061.0762 148644.1796 333698.3308 167656.1833 268150.4682 198529.2842 248909.6143 257177.2884 181867.6191 281231.3948 333760.6965 181326.9408 160307.6094 147198.6711 210629.802 0 236558.5769 149284.7486 198407.1956 51055.71026 251203.401 200693.2592 217702.3015 211612.7016 238684.0318 65009.14539 208551.4358 203392.7391 149109.0749 163051.2853 273859.8314 156746.4692 144604.8396 180359.4968 215575.1855 174473.9813 119162.9377 208423.4192 132357.9211 101739.6969 138464.2187 371609.2958 286129.0138 210279.4276 124225.8539 313139.5825 232893.1373 184005.186 177723.5614 205359.8343 226150.0036 229510.9024 243044.0165 93909.35003 246719.8546 135966.9679 171530.9917 381619.1712 152745.0238 138729.5284 224745.532 222859.1429 103438.6995 158894.4574 297294.7489 334436.716 329310.4873 109.0401_123.2 C02560;C05130 N-Acetylimidazole;1-Acetyl-1H-imidazole;Imidazole-4-acetaldehyde;Imidazole acetaldehyde M-H;M-H Multiple NA;InChIKey=MQSRGWNVEZRLDK-UHFFFAOYSA-N 109.0401 123.2 3;3 109.895_232.8 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 1333105.855 0 0 0 0 0 0 0 0 0 0 0 0 621292.3341 757812.5474 0 0 0 0 0 0 625227.9832 670250.841 568171.2094 854061.6362 0 0 0 0 0 0 0 0 0 0 0 0 0 614889.8467 512510.7763 646320.1094 591908.5735 559946.914 633500.1644 506676.5742 633428.8396 466489.1555 866069.7892 872626.4947 603293.8563 596041.5983 604104.0185 696244.7191 828162.8571 1470095.497 1866266.971 528558.575 673045.6603 741734.1265 477092.0438 877988.3744 617578.6812 550827.6896 608595.3005 612448.4709 599495.6767 564818.7763 554042.2039 555919.5152 640368.5754 926461.4435 714904.583 501788.9226 696279.0203 566874.1272 617693.8353 0 0 0 0 0 0 0 0 0 1675013.574 552296.8024 1062217.195 621014.5667 463942.9129 661166.8161 583129.1241 581702.4658 663745.8654 635110.4943 423279.6358 531455.3081 1525366.357 544680.6132 582000.1746 458304.7294 589418.0475 659915.0324 702877.9346 582890.0193 724804.7768 513361.643 753899.6041 790926.6138 774408.6959 787385.5195 777845.7093 843178.7351 718252.3693 808082.1445 829095.7004 747666.9405 777604.2604 715931.178 599541.5547 661397.013 0 0 0 0 109.895_232.8 - - - - - 109.895 232.8 4 110.0242_135.9 334088.8399 302771.5984 282395.5514 364962.7628 170201.303 144758.519 207343.9906 182881.4367 300554.7279 240943.1745 283077.0051 162912.4344 261184.9244 255341.4797 237038.3146 232042.4643 186396.9735 190732.4146 290906.6616 177302.9864 203927.3075 234214.2 338234.6037 290393.2869 194600.4466 94755.71191 288526.6963 299374.2983 260930.7291 258284.385 292066.0466 138738.4114 292450.3854 278497.3372 230713.6158 88071.8723 113070.5068 202204.4287 159459.2003 153243.8774 189853.2535 152008.6215 178463.4791 346929.0225 272853.5382 139267.0157 248452.1795 202957.5997 182608.966 330075.0306 184146.4081 146739.033 213611.5512 180321.678 290548.4807 239540.0626 205529.443 149700.8035 285251.5451 199618.9215 153052.1576 279867.479 273589.4068 446646.3383 312654.9328 241576.4467 170618.4746 275463.8817 291855.7725 312013.9725 210798.3366 285024.5384 233982.4031 185731.7832 187950.7742 266051.781 230543.2507 75183.83274 132264.3478 281555.0072 297606.7216 191807.2184 186101.003 206120.6621 209269.7131 195136.2057 170601.1152 276259.0731 248667.7372 309308.5861 234270.8352 203814.8743 283240.5323 178209.8476 125378.031 198277.5786 207861.2697 182487.0047 317148.4787 216830.023 110778.661 249442.7298 59888.47467 383237.9375 273452.005 121596.995 293540.1293 246040.5983 252577.5774 112279.0788 139505.0157 215124.1447 291638.7858 315231.957 276338.0787 190834.9988 284664.6012 232971.8228 152764.0736 325029.2813 185123.5641 163409.5245 273012.9487 264266.6201 158149.3627 268323.264 117583.6645 265534.5527 323637.7021 265299.4762 143429.8686 142105.2955 252391.3672 156499.0142 208700.0763 264691.9791 309609.3701 372876.4294 125156.8314 262733.2547 307087.9427 184262.4805 203074.1576 329460.937 145892.8045 241477.9455 153562.0815 145326.6907 254214.8047 265397.3046 187824.4372 313858.4744 357473.7238 192239.3994 310931.0258 120820.269 186285.8064 197029.8772 166843.1434 137154.6067 259279.3498 311761.4853 232487.9846 355014.1951 199867.674 200900.6367 237754.2465 155549.365 164455.1789 313212.4303 203349.942 328130.4256 156340.5036 266125.1364 168632.6422 266947.7318 190740.4828 207079.1459 266879.7064 399984.4463 238611.8376 279316.5464 186849.6696 257073.4416 287262.1414 252840.9288 233434.8343 168106.9204 111154.7733 266611.144 168234.3205 110.0242_135.9 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 110.0242 135.9 3;3;3;3;3 110.0849_294.3 0 0 0 0 0 587935.1271 462035.8414 611729.5206 636143.0713 541713.3978 501579.3044 558998.7017 532869.3212 555215.0454 534887.5359 526676.508 482704.6812 621373.8381 595245.4498 652985.8366 653481.7082 536407.1503 593253.0334 593710.7037 962958.1553 997833.3807 560793.1664 519012.2039 572797.7731 572045.6557 593880.8728 650429.0841 576910.3567 643945.7928 648040.7642 612250.9423 688025.0295 680593.6536 648571.1161 677356.2249 579614.2087 601114.7931 521286.1682 600681.4326 1087262.664 547868.0098 1134853.684 1479757.662 0 0 0 0 499506.682 1658464.807 489942.5935 417625.4548 543561.8484 695743.5851 685080.5162 757237.0347 605471.6424 739285.1895 782345.7786 525751.1799 459436.165 625033.494 451714.5595 523760.3346 487072.1412 529849.5315 615687.9335 622934.8641 1025281.319 464731.5599 615764.0168 662685.4086 607285.3828 527531.9508 599426.4048 471798.4267 485041.1408 482854.1698 570570.5603 682652.6149 695893.2156 743118.5178 808467.2752 763714.2563 744553.5326 767320.1801 771246.0763 750573.8319 1112338.744 660824.7503 535967.8936 585545.4366 479006.0476 195628.7395 251226.4569 317834.2978 236253.0607 269581.9699 515082.4227 442845.2394 460831.0061 476139.6508 533217.6801 547540.9245 760474.0745 495187.3323 481803.0488 523899.2785 601799.4175 494082.5163 586351.4545 456440.0483 510531.3594 909062.9737 708716.676 784441.2387 1263930.475 958602.3369 680381.1102 673132.1377 827276.5186 918210.6551 1034704.165 613871.4556 515856.8553 441190.2269 737743.0834 873297.9851 893594.2236 909592.8254 1002848.491 1197795.874 937550.6838 997965.7173 1090891.884 1069964.954 1910857.266 974986.6071 263554.5753 383736.7017 504816.2146 85833.06067 0 0 505204.1046 0 643268.8161 656196.3857 761849.4224 815630.9172 806419.5149 852102.9386 687734.5236 525088.6212 706497.3064 852508.1976 942695.1401 903064.7482 901635.6769 827110.6714 923403.9693 899280.3915 930997.8904 1020508.432 817450.3817 794307.9573 648365.9019 676001.0785 762775.6365 934008.894 939582.0138 902516.3235 951442.4659 1014491.595 934633.7492 1017812.199 1010163.984 962167.611 907448.2679 737217.4933 619151.7017 870251.6925 1548141.489 435497.2867 618568.6974 161866.9612 108731.3278 110.0849_294.3 - - - - - 110.0849 294.3 4 110.8984_28.1 11460298.41 46614980.12 32305471.81 30121834.19 4834314.746 5302767.014 7156909.282 8913704.767 5740104.2 5983859.111 7317537.727 5641450.605 6688328.841 5873384.403 6846864.254 6695482.812 7869596.508 7359276.038 7759253.065 5742299.633 7138658.221 6240355.712 7808666.629 6319922.202 5570648.321 5493000.644 6200909.049 7501532.121 6775943.763 5960069.126 7010657.16 6557874.971 5899353.327 6243360.73 7536509.227 5419817.369 4291046.975 6318348.047 7765419.108 6678766.045 7027062.944 6094578.483 6025195.379 6141103.174 4725755.415 5249360.161 26753602.25 27650193.16 50823737.46 48625238.48 34442066.85 33613441.05 7787839.987 7114443.388 6086668.216 8371594.78 7667434.15 7928570.543 8341116.218 5623932.466 7068764.975 7155576.071 6211054.524 6982100.24 6477082.363 6847405.212 6892108.931 6871952.97 7463396.483 6390418.259 7618600.444 7219973.64 7608310.018 6035096.537 6611996.618 5855781.695 7164821.147 5702873.152 4735488.583 6166639.112 6603831.591 6592366.171 4164144.568 6139317.105 6125854.037 6194789.45 7042995.223 6563664.453 6962002.004 5999687.732 6183925.879 6435497.346 5294612.973 4855174.282 31019013.75 30325479.17 43856379.82 51347590.8 30140106.26 32159002.43 7306587.078 6999667.509 5580030.09 5950283.636 6326096.147 6430525.238 5933735.688 7359511.986 5631734.705 4295226.535 7830543.431 7294594.601 5216266.513 6616370.223 7428891.976 8059330.84 6996291.911 7473798.292 7769123.574 6335304.966 7084251.222 7067980.536 5610680.391 5709695.497 8396439.383 6373259.32 6962977.877 7218210.536 6045629.178 6575709.378 6389545.706 7232636.919 6449688.816 5993382.396 5790758.632 6456331.112 7473903.853 6900663.094 6022312.661 6635286.937 4806492.241 5580358.13 30339847.82 28419208.11 45528586.16 45730378.42 29032520 31409166.92 7537266.251 6924785.426 6138384.245 6703565.076 9271090.403 7193456.578 5912432.97 6572922.246 6192062.402 5769864.632 7197965.746 6929364.857 5694028.28 6246729.039 4937176.271 5463007.79 5064504.403 6476228.421 6436888.363 7015521.98 6277614.236 6324799.753 6858080.516 5294943.938 7157850.739 5803041.429 4922762.083 5524230.132 6656355.224 6431473.317 6929834.933 6467953.159 5250233.39 6526420.165 6357256.783 5687915.745 6441882.174 5461676.564 5155908.969 30466033.08 29581832.71 47325697.14 8335660.119 110.8984_28.1 - - - - - 110.8984 28.1 4 110.9162_20 0 0 0 0 0 0 0 0 216180.2869 23410.75752 0 0 692970.4134 26922.07365 16941.20686 16041.18553 0 0 0 0 18023.69828 504224.1027 0 0 1101969.946 1443701.391 0 0 0 0 0 0 651124.5994 15309.82572 30586.63998 0 583055.9855 0 0 0 18495.16152 0 68288.28731 31785.39443 0 0 0 0 0 0 0 0 673545.9368 300101.2256 2017131.111 0 0 0 106817.5896 0 122315.0682 0 120205.4431 124960.9791 684924.4356 122510.2008 121083.1746 134795.3722 0 111039.4707 128920.6371 120813.2045 113922.7566 105501.7963 0 132473.3668 126522.0403 109107.8768 0 109045.1713 0 118096.1103 0 0 144205.443 0 118222.9831 133274.653 127711.2532 0 125113.5773 117855.0813 0 0 0 0 0 0 0 0 55026.41768 35893.59744 78579.56792 61881.0175 0 70703.18838 90581.46691 89962.79138 76179.43194 1533236.301 63356.69579 51902.96974 0 0 0 105060.303 0 76249.52818 0 90881.5601 74207.59416 0 0 77743.49245 0 54366.70029 0 0 0 27341.85584 0 0 0 67639.88098 82126.03145 177755.5924 79194.38308 159163.6307 72010.83886 0 24748.49804 1032635.958 0 0 0 0 0 0 145268.3213 0 597164.2347 128370.1755 104876.3827 119462.2919 126720.6459 0 0 1720407.759 130531.6525 0 143649.5086 856898.0675 133784.1069 142411.6552 148555.0232 0 0 132118.3362 105240.0418 0 0 102797.5234 124789.7218 107740.8163 97730.30401 65647.80021 0 0 0 117611.514 0 126436.7799 0 120495.3663 0 258201.4322 95190.33909 0 0 0 0 110.9162_20 - - - - - 110.9162 20 4 110.9254_29.5 0 0 0 772998.2915 1414474.539 1536839.821 877174.1008 1377018.674 1204421.026 2190938.139 1959491.18 1204615.799 2008741.49 2757253.991 1378309.593 3630135.596 1671601.829 1123523.985 1279725.768 1058304.229 1185010.918 2000785.763 1472805.719 867802.019 1435485.69 1226390.596 831400.0678 1135123.657 3010870.019 2500176.498 2409735.294 1474066.066 1423338.889 790983.8514 1598942.588 1532252.584 1304932.089 1358268.838 1139905.981 1068473.995 1137548.857 2714593.164 3889157.977 2062076.663 2699856.332 1442273.098 795618.0475 915296.2262 0 0 0 200890.8624 2073643.011 1287615.421 1993035.939 1898824.035 1486893.534 1442375.872 1631920.137 1809742.907 1676413.935 1348530.397 1010809.086 1180153.566 1161369.46 1090795.692 2106533.865 2332221.811 2460315.698 1672454.038 824927.5717 2214075.01 1754129.99 1093756.762 1289057.273 2613137.77 1324896.11 1034885.628 1989896.274 1741230.302 2257364.442 1306245.18 2802448.783 2444714.751 1705239.043 1374685.808 1400746.917 1221192.077 995742.7718 1654678.766 1087123.704 790236.5198 1301509.316 1302916.912 0 0 787650.9243 0 0 0 1620683.096 1245965.687 1547283.721 1601057.679 934895.9227 1030772.918 1527147.164 1522433.482 1137235.159 1317997.665 973022.9908 2138375.66 3848700.04 1588563.763 1142219.762 1035058.471 1147120.786 1499348.635 1111779.115 1044205.534 1583715.615 2284790.629 919589.035 1565769.736 2925490.655 1407158.211 974347.177 1057583.283 3807817.994 2370792.232 4041343.55 1157372 1430259.546 1354956.049 2027018.365 1038520.175 2490521.636 1034645.694 922048.0756 1461809.462 1261723.446 1150434.379 2696177.734 0 0 2226707.477 1572684.615 2370344.834 1904851.648 438787.2671 1344489.039 1462725.722 1984660.814 1193180.399 1103454.567 2022369.209 1266743.075 1476916.768 1137814.102 1734259.298 1373388.085 1600390.633 1447164.461 1096794.13 1081917.4 1512351.721 993438.0208 986538.5172 1868497.71 1893399.495 2281707.679 1702902.32 955507.0859 1389298.338 1465933.909 4517899.796 1497743.653 1385535.147 4537674.709 1240715.139 1536106.215 1344142.353 1154903.163 881777.6012 1728019.727 1480833.7 1218792.851 2392063.992 1293883.711 0 0 110.9254_29.5 - - - - - 110.9254 29.5 4 110.9316_236.5 5717321.796 2129675.549 1695931.308 1107894.735 852390.5131 968426.8134 1145852.777 1374058.233 718852.4779 704813.4526 906649.49 579023.1269 1073977.689 765802.0359 703134.101 377589.6947 703195.4068 721113.4719 1466011.119 959206.85 714490.3118 302522.1305 1113350.34 1224060.357 925529.2325 576291.8168 471434.825 311536.5213 592808.389 527736.4132 740944.2166 553388.7676 833050.5196 1155398.79 1023333.924 1619791.96 781489.6074 1311705.368 1158705.032 960767.8601 913143.9384 465696.4813 138122.5789 730992.5488 1522514.925 649128.8873 2878007.845 1683080.273 1404268.566 1903672.935 1881730.086 821624.257 351213.0795 1403030.379 626744.65 1531269.473 761781.8453 936330.3199 1182651.364 747088.5633 24414.84611 1150617.491 1168135.805 658300.525 695216.7169 789068.1657 1037085.156 2130343.836 841401.5856 880294.6259 798927.9816 977516.4876 686978.3042 782593.0816 1998431.527 1034971.015 858965.3829 458869.6182 799272.056 1015390.36 748419.3773 0 862728.7228 496815.0853 917243.667 0 1268402.957 393987.8012 519772.0486 792988.5922 2547377.579 886619.9934 707050.8544 471600.7918 3167218.958 3353722.017 1320900.412 1910874.223 1760056.566 1298986.123 211770.211 471488.0739 1453545.612 992279.4686 761175.0255 565933.221 1624823.801 911210.8718 755396.7108 852929.6966 554704.7468 421040.9027 527545.0119 548350.5874 895959.1011 1077963.598 863352.8492 411648.9061 585718.2369 1331588.402 1450628.308 598439.8011 1567515.502 465553.7944 818274.7092 1481198.739 634940.869 2503269.699 827064.7015 892289.7884 987184.9487 2621353.617 783202.16 861280.6031 964473.3571 821262.8761 925665.5993 3104394.239 494789.4179 591799.5407 402127.7666 390304.9042 2653277.068 2007365.125 514842.9847 2654599.794 1658035.76 1635507.908 603477.1617 564137.783 497090.5748 701911.5105 786843.2494 892463.1849 759216.7035 590580.7915 567235.4858 363723.0917 751997.2486 789496.0481 861770.3412 686499.9694 780166.3005 334759.6781 536783.7216 685462.6808 664567.2728 463852.3867 573981.7105 968679.729 532189.663 843512.6452 662795.3535 1310183.222 583433.9992 1229456.982 763365.858 1216096.926 938006.5903 648561.192 3334811.12 1481054.739 858577.4997 963751.2995 907161.032 609225.2001 434577.0783 3487806.727 3029214.624 1043585.884 2486181.254 110.9316_236.5 - - - - - 110.9316 236.5 4 110.9694_96.1 399730.1709 218818.6453 0 0 527288.2512 423957.1306 418077.8045 414115.1491 634717.3617 497467.2933 769826.947 799451.5784 262452.355 663910.5982 536700.1467 760437.8254 207598.9748 223546.7125 305788.9572 620155.9513 721637.9374 1285954.562 659450.3204 1174891.316 879291.0477 477283.8754 594619.6243 708880.8991 943189.5853 300710.6434 883006.0698 709823.5284 1193890.754 435477.5734 534810.1763 1433223.306 1046589.551 1632797.373 709864.1025 909787.369 1207026.834 1152410.878 475303.8566 219274.1229 710004.9341 476796.9855 361848.6986 109679.3996 629602.4002 461976.7097 0 0 279415.0738 242379.062 615332.396 454878.9726 189518.2456 101647.662 101404.3379 1160022.804 313316.1032 839890.6289 647955.3017 984999.1741 740384.5153 752607.5183 374292.6521 693421.2836 1016905.215 975758.2356 597172.1504 1673167.789 397658.1513 89981.54849 538110.2664 736005.6897 816740.5589 888542.0056 846697.9903 802587.0951 1043483.668 1126970.384 1000234.825 1060398.725 504721.0914 1124208.79 881622.7286 583834.6961 835450.3002 1085885.245 807831.3344 1021895.711 726054.944 715779.2059 135204.8785 53405.80243 389870.0997 0 689772.1674 414861.2975 437322.1013 262963.6215 746200.1541 612753.8579 871353.6228 415272.4571 928026.669 908898.7121 1222650.176 1102844.635 2053618.674 484016.9653 1010142.139 800273.0586 337138.442 513017.318 944567.8026 440380.7783 614627.1929 831276.506 504402.1839 500480.4713 553603.1995 830851.0767 431186.1014 215596.9369 795505.8147 119462.4667 619255.5443 811344.8758 1036135.186 505338.6611 433469.6447 625640.4089 844015.0321 1002551.004 700612.6241 639016.3179 515635.3446 344872.2753 1022794.286 1050334.556 118614.6523 0 137332.401 540166.0172 0 0 367969.0382 471145.1862 657037.397 506218.2562 372971.182 218441.1646 660759.5397 964265.8256 663017.0907 285677.6204 340324.6543 974264.48 251634.5309 1565478.961 1195770.533 1055142.87 909282.1088 728236.0498 819644.7673 458700.4904 139753.5955 1028767.221 686594.4163 480220.888 467714.662 498722.8402 1012690.512 900261.8709 629603.6023 140406.162 294694.3918 471310.2778 461280.8582 981301.0196 709831.1593 837552.6499 1139043.172 744266.8286 698870.9874 573549.6071 1050486.075 479404.5298 632808.8048 110.9694_96.1 - - - - - 110.9694 96.1 4 111.0082_33.2 0 3432594.903 109868607.6 116576048.6 26590602.6 22993230.66 0 6145189.721 7704908.166 7878810.992 8888881.002 7928676.91 8773791.688 6833124.581 0 9755641.103 11487085.4 0 11365551.64 0 11574596.88 7297879.934 0 0 8483009.869 19940820.42 0 7546865.168 5876189.848 11583716.66 3215910.271 10038883.8 12100269.02 13311990.06 12182972.94 5248278.329 11412336.96 3299232.092 0 2986236.287 1303483.433 10084598.8 15808077.12 19284939.98 17772800.62 19275631.86 110925481.5 131230094.6 6825606.932 7224028.423 136381286.5 128014810.5 7541631.306 6191769.836 8532955.926 5717785.73 7325973.601 4536409.022 7551867.02 6441769.233 0 5366496.427 18806283.28 5770444.162 8246711.902 3951099.723 3057059.381 9288014.093 5958938.173 6416298.715 5320955.999 6218380.692 0 0 5489638.743 17570196.11 6498357.744 0 6343602.815 7463582.571 6766890.75 4868461.893 19152435.06 10312519.62 10979710.41 9510117.42 13319308.65 5645260.481 4299785.046 9491402.717 6366431.356 12946636.23 23893858.19 24094851.04 89063891.5 99663152.52 5622869.453 3537554.104 139941353.1 143149498.9 3902008.287 2140110.952 40826001.89 6987037.934 8787434.638 5704498.475 5510142.551 5177203.48 12278172.88 11792966.91 13049646.03 1938024.71 18853025.12 10576681.53 3044820.393 2028943.927 4882184.411 11046047.18 9003951.271 10580392.73 886776.6547 1156077.193 5257492.641 11538526.8 18037078.9 20635150.58 2639042.346 8502286.253 17335019.44 14778068.47 22766217.5 10641389.09 17566423.71 1893331.709 13900627.56 5329476.746 2502765.677 9002958.646 23552298.16 9524352.298 21070615.92 21131644.11 90779339.45 93582235.05 3241340.413 975836.531 117555343.4 148119278.9 909109.0959 0 32285196.26 0 0 0 8188612.354 8709309.146 8139342.209 21306452.4 2174151.69 6252385.446 21791338.87 20630509.34 33094568.98 19840554.71 10478668.4 13866519.5 8341966.295 0 0 18992509.46 19206114.27 7150661.339 0 15380929.52 20827860.33 19547193.45 13345558.24 3634781.226 17754281.72 15084068.35 3623587.937 15950268.65 6577394.203 13986893.2 9863990.103 15319700.85 16497537.57 92729019.59 105020412 2219191.294 949068.8852 111.0082_33.2 C01546 2-Furoate;2-Furoic acid;2-Furancarboxylic acid;Pyromucic acid M-H Unique InChIKey=SMNDYUVBFMFKNZ-UHFFFAOYSA-N 111.0082 33.2 2 111.0194_198.1 4942978.495 2363435.19 3497822.019 2167574.237 3430518.065 3738730.561 1137281.331 1181477.988 768019.084 1499743.87 1755414.964 2195621.585 1148499.303 1788333.629 1162603.084 1370434.682 1238201.928 1350807.104 979417.5277 970941.125 1135896.51 1334336.397 1857591.144 5818514.611 1209082.445 967590.1579 1450759.149 2114423.436 1819992.355 1487985.717 959338.347 674154.2504 1441180.601 844313.0008 1381563.106 1335884.337 1484324 1172835.562 1094090.497 1264173.738 2165672.467 3515424.882 1569300.518 961842.7387 1590780.493 2399090.584 2455140.265 3023509.639 1440285.622 2868776.49 2080864.174 1188376.817 3466126.058 2547106.058 1837126.614 1082033.583 1418152.277 1192908.042 2471415.068 853824.0037 2681705.104 1268536.361 1060623.895 1900743.566 4927140.084 3385292.946 3090995.142 2112977.946 2461998.796 900722.822 1176368.493 1466135.072 1410678.524 817955.7096 2188044.653 1075728.08 2629879.255 578142.7376 1134057.487 419320.4699 2742529.818 1970319.502 873614.2676 384890.8869 2533983.029 3286936.095 851454.9524 1106032.891 1323696.283 2750703.608 1786022.707 1344574.784 1399507.749 1497857.907 1825556.079 1978423.318 3004265.413 2132739.234 2396705.963 1871505.465 2973286.433 4365792.126 2174970.62 1612284.313 1090046.14 1558679.47 1034756.109 2474234.157 425240.2651 1412727.572 1198743.568 2890506.875 3380170.998 2077658.495 1597647.1 1146106.861 2721769.891 1347136.208 2372334.411 1202381.81 759044.3995 1624971.762 3118953.682 1848739.795 331461.4078 714279.1437 3486522.457 199674.8297 2205900.945 1220490.096 2120059.683 2226413.117 1379512.485 371993.4553 1878311.045 1075059.779 504890.0001 1769184.504 1927846.229 2483297.185 2159221.466 3392397.414 2410892.673 1753014.794 2629760.629 1442172.073 2270525.475 0 4673980.873 2425452.994 4081053.104 3084075.612 1335435.514 2740467.529 2607303.957 447181.4565 1255534.582 610875.4362 1993662.883 1940367.904 1306885.371 2264169.597 2966068.011 908290.3596 1474722.702 1413033.513 1287032.414 779716.8409 2577915.601 2152420.141 544726.986 0 2603845.894 1428096.35 1747742.619 1041048.335 424551.126 428779.563 2775359.752 1945807.669 3039503.113 835638.28 1971171.105 1240989.305 432113.1581 3464619.422 667056.4456 2960531.375 2943757.329 2634384.063 0 111.0194_198.1 C00106;C18474 Uracil;Maleic hydrazide M-H;M-H Multiple InChIKey=ISAKRJDGNUQOIC-UHFFFAOYSA-N;NA 111.0194 198.1 3;3 111.0446_152.9 560316.5606 247700.7714 295475.1496 489144.5899 427281.725 375966.5304 145882.0584 385232.3586 238702.5579 216218.2116 149928.3693 292351.5059 355012.5045 228890.3129 262025.9602 264393.5703 295854.344 532574.7187 325868.9974 331692.0462 662376.9806 304909.3778 154970.9489 233453.0112 289401.5616 336253.8614 158344.2485 146754.6767 381688.3037 258654.1326 167310.0774 288010.2006 211916.6511 317290.6063 193387.3499 165289.2772 257317.2367 307383.5627 75699.58501 170238.2357 356281.9815 192662.5233 201042.4849 139502.8774 290850.0372 204480.8482 115820.889 150641.7142 248304.5973 261740.1362 337047.3562 275080.8647 353372.6554 446029.5008 340382.0613 341648.079 463911.1652 186926.4754 299013.0823 287730.8647 93030.64365 177742.2027 274773.9803 305848.8143 429168.9824 343688.1451 342683.8538 244740.0093 226925.764 193518.608 235742.0933 324787.8786 269638.3563 367578.0666 347941.5955 197488.7071 237757.3543 252733.3159 150500.4033 241815.8615 373556.4303 358659.9725 250517.7055 220186.0724 300759.9386 251903.6148 236931.7874 186446.2728 125513.6481 366934.4043 273201.3962 194714.9804 275517.1813 210028.3559 423927.1414 145562.2666 194596.9968 400807.1295 437677.1876 360943.3605 172229.7336 375302.1505 267062.6327 125219.9894 221388.1172 313487.628 163981.1003 89580.0147 491980.6577 295940.0805 177463.9396 206276.893 269804.6202 151090.8274 138458.9227 294828.0414 285942.6728 131055.7519 223589.5247 245882.6846 228652.9184 157597.3312 190449.586 258173.3554 140507.1073 327925.7656 252941.4947 395354.8153 320660.1827 262372.5246 627046.7026 299861.7285 227557.296 220109.5654 405926.8091 343667.471 263974.33 198052.4939 270709.8865 197417.7131 271888.7653 186446.636 213986.5098 602172.2048 335979.7432 279074.9564 53575.66118 193237.5764 326140.8497 223695.1312 311966.801 229522.9423 205112.2384 297800.9175 463242.8023 76127.18824 311915.6798 303795.5823 257472.7207 327816.8424 480678.3094 188350.8915 278982.2993 184477.3994 102995.6124 367174.8023 264384.3711 153077.2984 393640.2924 368458.5112 248636.927 121178.7662 253183.5143 260740.9242 194731.095 383646.4627 177249.7919 220127.301 297629.4486 320307.7135 271239.2202 275313.6469 308277.558 464745.5511 305671.0894 337969.7156 392066.897 237152.7738 296649.9816 142545.6316 419921.1783 111.0446_152.9 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 111.0446 152.9 3;3;3;3;3;3 111.131_238.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324339.8162 0 0 646885.8544 790746.2296 347510.7061 202484.0591 438018.0392 274827.9652 365754.1506 350277.4152 0 0 0 205848.3321 0 204929.7248 0 228031.3961 355187.2462 467954.8282 354238.0128 0 532928.2786 375703.5753 0 0 0 0 0 0 0 0 0 753166.235 0 943599.9794 0 990311.4515 895414.1855 0 1589070.213 0 959610.455 823363.6169 1414779.762 337917.0389 427100.5736 440092.0787 233817.1139 270382.0947 245085.1161 181967.4562 635884.9806 181974.9003 565291.4947 696460.6796 261611.7807 252637.3419 245054.948 245543.5154 277325.0804 281782.5235 202433.6118 307840.3665 207537.1235 546656.5854 253579.9988 151716.2394 221758.079 308759.9075 240509.3512 178554.9284 0 0 0 0 3528198.624 0 1810836.268 0 0 559944.5264 491316.9996 229050.107 269352.4781 385314.7992 438653.2857 348101.5953 337919.6664 343529.8829 389279.3012 305836.0947 374996.0461 344439.2113 361302.5797 414341.0728 409180.4214 412468.4511 391780.3794 466845.8666 424980.6404 407685.5535 308556.4314 301647.6599 449551.6295 322499.7507 281892.2872 362977.6136 422561.5718 374679.4808 459589.0857 510127.3506 391877.686 402951.5217 419718.0083 466224.6338 448724.7355 473005.5044 546087.4659 398872.2913 0 0 0 0 0 0 1517297.271 1224682.231 0 80308.99593 850349.788 66898.54204 300186.4646 204074.9414 381805.7568 451398.6669 270760.6465 244495.9837 361259.6685 229599.0816 217543.1242 183495.8652 397674.9503 352737.9716 456855.3285 562218.8336 505920.3507 406933.1884 267080.2153 569089.9956 574913.5059 438056.1796 415129.5559 512388.2635 513263.0128 707383.4351 380310.7771 833850.1265 812032.5804 691759.6605 622875.7068 303509.1472 362305.0452 256601.9918 784266.3973 0 0 0 0 111.131_238.3 - - - - - 111.131 238.3 4 111.4748_43.2 0 0 0 0 0 0 0 0 854688.04 309776.7197 0 0 0 0 0 632967.5997 0 0 0 0 0 204675.467 0 0 0 0 250105.4744 0 0 0 1326665.519 0 900787.8071 0 0 474034.0923 431994.4417 748433.9887 314543.3216 0 865979.0491 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 433753.9354 0 0 285946.8528 423293.5855 497784.6238 338237.7131 0 442384.6445 0 398684.5662 428320.2366 0 339102.8841 0 0 0 345445.3106 420925.449 418521.0152 0 0 0 0 0 0 931565.0616 0 0 943465.3754 0 446921.8011 755070.4449 0 0 0 0 0 0 0 0 0 0 0 0 593965.9748 0 1163161.401 1069294.604 793900.9816 448023.4289 0 1839235.099 0 0 561409.1845 0 183900.1726 544640.1798 0 0 1232911.163 0 0 0 0 0 0 0 278316.325 392913.2037 1249100.963 0 346900.0556 345718.4644 233595.5919 199978.1957 0 1015587.936 0 785071.2788 413154.8988 1449762.516 0 0 0 0 0 0 0 0 0 0 0 0 324104.7239 0 0 577955.2483 0 302327.5014 0 373607.716 0 753062.24 0 397392.8972 660893.1957 0 701494.383 0 0 414506.2624 0 909162.9485 523904.9407 0 0 0 0 0 675812.4627 0 747364.5172 364965.6058 265038.75 612901.6996 364212.5871 0 0 0 0 0 0 111.4748_43.2 - - - - - 111.4748 43.2 4 111.9011_256.8 3190219.577 2218617.338 1204686.816 2004290.662 832869.0701 960312.142 701974.6067 687229.5188 1073791.745 982231.4843 1214406.342 1879803.41 2391314.147 1778306.506 1327798.491 903568.8484 1015470.941 1358926.605 1356292.968 726861.3076 765767.0471 829374.2553 1324489.82 1796882.256 1752147.169 858806.1285 1210805.55 1473423.467 1036396.71 910693.3027 1932574.84 2014367.899 1189988.491 2734084.452 918114.7358 657084.6535 2634157.467 2447077.835 1214996.049 1787817.419 1146525.737 1918021.361 1141944.733 1172239.909 841453.8219 540979.3086 4532711.882 3881535.786 2397852.539 1603459.834 2060482.656 2987857.702 1268697.144 1129350.586 1152804.083 2250415.859 788456.0521 1809187.853 967036.1485 983020.701 2523963.14 2269609.22 1181553.105 2241177.851 3066817.006 1581334.495 2435190.008 2400284.259 1057331.063 927589.9337 1897695.82 2141123.93 502598.8147 323771.8272 777630.5536 614956.0824 871521.9149 1032969.706 1032358.893 1520309.989 2515065.337 1905127.051 605215.3498 2312556.624 3358873.351 1162472.498 2129481.164 1225960.861 1278130.332 609899.2841 911515.5672 1209396.989 366333.1479 1170642.458 2543502.149 1184289.904 1708633.54 1173024.872 2070623.992 1224848.751 330615.6008 448842.0359 1010582.729 1401768.371 865942.4728 459526.8484 1693505.312 2096700.899 1151250.76 1797423.362 1322983.107 740493.3201 1988926.418 645904.4947 1792630.424 1702841.833 1579042.037 1217605.73 1364077.441 3090154.017 1528675.265 811734.8151 2419557.356 1826164.809 2518340.795 809910.9734 897587.6642 831977.5857 3457343.881 1856166.671 1792499.719 1960228.116 1694717.188 1672761.928 1582342.654 1171020.518 1268135.566 770740.0955 2683483.011 1913369.122 521507.3265 1284929.883 3023044.639 3114857.57 2116112.17 1814107.995 3068083.503 976227.4544 651409.652 1289062.763 623983.7154 727079.886 1653256.504 758247.2311 802080.4357 1576951.13 2033741.224 1179559.101 758221.2372 1456041.969 1037817.899 1719055.22 1513791.476 2160724.401 1904349.851 2706416.64 665057.4645 1264839.888 718749.5318 735568.2556 971784.2112 2217480.326 1784590.919 1035244.847 793511.3482 942046.8716 1801552.61 1592089.486 1673998.593 1615596.161 975516.043 1511028.6 1657804.064 1939499.39 1856479.728 432903.0525 1131205.013 2054395.071 4070958.823 2951709.932 4081615.629 111.9011_256.8 - - - - - 111.9011 256.8 4 112.0115_39.6 0 456744.7634 8079820.281 8804670.262 2247099.451 1896097.885 190141.8218 470900.6428 1182293.13 808528.7588 538428.3569 652048.2603 669189.3416 517923.2608 407753.671 508875.0017 621581.0804 230455.8837 383844.5879 578613.6879 131853.4131 1185165.385 201750.758 267013.9987 233335.1081 437674.7699 202871.413 704028.0393 278651.4279 963767.456 191770.2255 294364.5811 571544.5626 307240.9418 275038.7658 1021904.995 1189004.966 458002.5536 602284.783 478839.316 165711.8709 912184.9386 263913.8 413851.1657 1159073.003 1233103.468 8705923.892 10350574.98 642024.6809 0 8850488.293 7842638.613 2190775.666 0 0 1308019.035 660899.925 0 0 0 0 0 1376471.49 0 0 0 0 242959.0656 0 879791.8628 298681.9694 0 0 1056467.304 0 1437163.855 0 0 733560.1275 0 378755.4769 0 1029707.99 0 1144428.409 1070190.566 0 0 0 921718.5142 0 1179787.666 1716834.173 1456588.61 4763473.884 5236092.45 0 209933.503 7691083.693 8378995.753 1815635.765 728447.7254 746365.9963 0 2001734.061 0 1037116.912 0 1672954.938 933934.3804 659856.5969 0 2023942.991 1093126.36 0 0 344417.9599 1318241.767 0 1300541.316 0 0 0 0 1405808.188 2469871.266 0 736040.1392 2559724.796 312071.6869 0 0 1016272.328 293425.501 1835390.456 0 0 0 2089409.392 0 2124945.738 1510690.112 4768220.995 4727531.423 0 0 8037893.694 8597752.208 723535.738 360849.5662 883208.9135 0 2130577.753 0 559611.0619 775578.9441 1161971.624 681750.2732 490432.0235 470699.1185 0 0 2316919.76 0 1400453.789 983337.0817 1183095.698 0 184869.6923 2209964.377 0 635087.1977 670844.5836 1380007.181 0 181190.066 1700279.378 0 0 1150150.647 0 1161244.482 0 0 1134000.896 1354908.784 1397917.431 5481321.59 6733936.651 0 0 112.0115_39.6 C01546 2-Furoate;2-Furoic acid;2-Furancarboxylic acid;Pyromucic acid M_[-0] Unique InChIKey=SMNDYUVBFMFKNZ-UHFFFAOYSA-N 112.0115 39.6 2 112.0147_162.5 502045.7283 523039.2579 315343.3929 263347.9071 280317.2431 172732.8663 1171945.499 217847.4394 743846.4674 306554.2597 373615.8756 262226.0426 285578.8787 296335.6925 137982.7649 124569.5821 313072.9185 194518.2441 196164.0276 145530.6354 293023.1116 359080.8282 185735.7973 232948.6726 132241.149 211233.0233 372823.0722 223268.8296 283276.4056 106464.0538 344559.1534 63464.02115 235403.02 166922.4771 178093.3635 362466.9584 324362.7255 122379.8209 264591.5578 0 508296.4578 368996.6018 243005.8136 345232.0811 93926.77545 293066.5725 261919.4282 360431.4596 530144.4002 746299.4672 191782.1332 241609.5716 198098.6321 232920.0855 232347.6224 637209.094 236007.3284 267307.1197 212541.6363 120920.2064 319968.4266 132679.0735 447581.816 268925.0555 0 239205.2709 482714.1988 0 287600.0082 116099.2562 149956.1667 198686.0903 307060.6641 248365.5616 200067.852 347327.1319 301107.5778 137571.9124 173077.4106 253542.4269 291325.4282 119450.2378 590943.4518 326124.8299 236033.3494 272972.2104 316971.1548 117157.2984 223435.1933 203668.9003 191926.7925 215419.8287 266620.4287 236614.6331 781279.252 794552.1912 1082351.146 855503.1677 462921.748 497958.099 153182.0275 137048.7685 204518.3597 77164.0758 434354.5392 98879.64313 251040.5882 259821.3979 159823.3424 798794.8537 307222.7654 219036.0164 161698.9673 234936.1849 122423.063 275600.6928 103346.3555 74967.19012 94288.04946 141488.7091 201087.0884 263705.384 262436.6922 162426.4532 57563.95677 240915.741 222309.5428 321615.7011 943660.4197 533752.0741 276939.6004 208904.7568 552497.7418 282107.3475 297021.6107 122631.7863 135853.4985 251475.3484 139658.9329 128856.937 259977.219 319241.5127 788574.4618 666892.2598 909008.8123 756100.0637 509008.4542 629955.4731 330152.7223 81558.81261 270965.9656 98297.00101 331344.6439 173626.1063 340596.4906 197465.2637 277694.6254 157231.6809 208747.03 228366.9253 168483.4497 243242.8421 266807.4245 207159.3334 212375.1697 408345.3907 189976.5029 126635.8015 228897.9316 275566.0039 250560.81 204217.8732 165531.5871 151427.1414 364260.5006 199742.9056 218679.1454 268360.0433 274489.2345 265443.9843 437657.6624 180698.2872 100205.4787 236977.452 287102.0243 281993.7199 183949.4003 512734.4489 321102.3918 769105.2417 1466243.894 112.0147_162.5 C14531 Azomycin;2-Nitroimidazole M-H Multiple NA 112.0147 162.5 3 112.0147_26.8 0 0 0 0 0 0 0 0 111550803.1 0 0 0 0 0 0 0 0 0 0 0 16339724.61 0 0 0 0 0 0 0 28280785.71 0 0 0 12250820.04 0 0 0 0 0 0 52922324.96 0 0 0 0 0 0 0 0 0 1165590.389 0 0 0 0 0 0 0 8846824.544 0 0 0 0 0 0 0 92255174.69 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4621930.129 44325574.56 4652593.556 0 0 0 0 3492477.642 0 0 0 70886.61947 0 0 0 0 0 0 1327696.756 0 0 0 0 0 0 0 12678598.54 0 0 0 14665072.7 0 0 0 47483374.84 0 0 0 0 0 0 0 0 113897021.4 0 0 541508.8588 0 0 1631287.621 0 0 0 0 0 0 0 0 0 0 467599.8788 647996.1829 1080214.765 1402070.579 467797.1904 428511.7298 424932.4251 496158.6526 448026.2165 486699.2485 470131.7471 450484.3059 807224.9932 963731.8988 440317.9916 10330991.72 851650.6662 1243391.385 439551.409 496624.2554 530148.4381 5954176.745 477325.9507 428154.7415 473082.6583 793498.2182 2017148.816 1582466.91 459860.7443 121906070.4 1535519.288 3479935.496 1000130.047 7423437.371 4834991.804 748673.6815 477736.3302 1028528.935 2213584.232 455832.8487 457179.1446 440639.3858 459159.8538 1605084.892 868841.5884 580603.9153 1246593.81 112.0147_26.8 C14531 Azomycin;2-Nitroimidazole M-H Multiple NA 112.0147 26.8 3 112.0398_101.5 1492782.449 182332.1013 134235.7756 315436.4051 220020.5764 177821.1509 174791.4766 333422.4863 169093.3188 223147.7635 715662.1322 711506.688 1158509.476 429172.832 642116.4985 693235.2835 787511.7867 255812.1434 400150.9702 151838.5835 412810.7978 403735.5491 295214.3074 613618.0574 209089.3051 124341.9442 203579.6137 281632.9183 281664.6209 311124.853 400241.0493 224883.5349 1247592.876 563215.751 131438.7327 264649.0761 777996.6372 471521.5876 131170.2446 152131.1219 207163.0995 532795.4771 682336.3707 360854.8459 362464.4629 209927.7839 255435.8665 135113.828 382333.022 429336.8097 357581.1234 416814.1599 192474.7228 248586.3609 221527.8724 514533.4424 646622.2685 348218.0862 286912.2234 898368.7532 190898.6801 202027.6726 153577.3856 482005.4139 0 291166.7283 733538.5365 451346.403 190101.9737 274852.1961 232873.4116 291698.8309 208364.8467 248768.1675 692110.3826 393315.3741 0 378163.4775 363064.27 358969.5696 817618.2749 350125.318 0 373115.1612 275231.4422 1306111.625 772450.0592 316998.3121 377696.802 432845.5603 532650.986 1043238.464 225518.3524 291137.1992 220529.6734 299611.4687 309002.298 448960.8458 289517.9733 284825.4903 279408.049 202826.9233 300659.2708 214864.5457 682457.3628 237885.8505 321385.1094 179865.9142 277857.6396 517478.5733 438442.9561 251040.1766 386167.327 454089.8553 325628.3721 469628.1518 406956.9873 312096.0522 217678.8719 378395.8868 220532.3374 165504.2645 359052.6171 283885.7948 939552.0484 864161.6739 468681.0516 342107.4219 1339330.587 1435180.23 316046.2992 348597.4912 409813.45 391872.495 358100.5804 210333.9089 437914.0468 271048.4617 240902.0438 421153.9699 214576.1138 245683.031 312825.947 245788.8128 409861.4044 421894.256 221436.5041 305608.1126 180089.0473 146027.0591 160802.2668 209794.18 255632.8374 261022.058 378870.2385 433683.0384 389669.0516 450781.7556 596855.6209 668920.2034 577323.2752 1138218.463 309478.2425 977823.3554 498544.1908 542838.4303 326428.2992 273175.6093 347455.5094 476454.8836 543023.4301 514984.3969 267122.0963 477125.5079 57295.42556 1037998.672 407619.5388 261047.3854 417384.3351 490982.3237 369739.7272 780537.304 339595.22 135494.7338 529714.4559 352863.4502 199273.9677 224251.6946 194889.0318 432787.7714 397282.6746 112.0398_101.5 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 112.0398 101.5 3;3;3;3 112.0398_20.1 161581.4312 292961.7544 756100.3725 299014.7646 87750.70911 91780.27082 67120.37417 74377.12849 108059.2963 70587.02023 139942.039 109623.0779 127536.178 71378.72157 84353.78458 111165.9049 80529.57754 73612.09658 94316.15347 63728.59303 62177.57467 99667.56687 71888.67934 61810.1079 69901.80615 84954.41844 55858.25113 69669.21054 56256.38775 68396.12583 62939.93963 80291.26705 104607.1279 66341.05507 106757.4467 82467.11227 84833.64398 62213.57841 166400.2178 65604.97855 61890.8782 82210.51417 89102.65916 62958.60823 180126.4065 165456.5007 841998.8252 801415.94 2434310.055 1360699.511 346862.0097 729728.1006 0 152219.6352 162943.9165 144217.6565 147732.2663 165126.8035 170075.9743 117761.7129 150461.6835 131576.3154 138127.5635 0 0 70762.05374 256161.9229 65837.46067 154517.0025 159117.5581 154398.6415 152506.8061 18679.34009 65979.10578 239203.9632 59050.78413 290718.8028 110822.396 65500.48759 76255.1676 71920.43911 572643.6714 117495.239 169836.0184 1029922.602 207656.5569 294035.4975 0 72509.01012 110013.2725 127472.4878 118636.1613 183418.4264 104187.0663 0 131146.2058 494771.8457 1312317.198 136721.5093 170758.3554 0 69734.54521 66644.04777 526302.5149 66321.95729 74568.25917 96110.35136 56270.11567 52584.4055 328762.852 61451.32075 51498.98676 150579.2558 101339.2154 79578.46825 396620.246 93784.49148 0 113126.4176 36731.0073 752808.3246 0 55485.05286 586710.1918 99067.82281 73881.39468 59733.24299 408166.7969 122377.7466 132879.9911 94266.31789 55226.33302 101586.4132 101397.3488 155393.8539 60299.65089 64551.76895 51007.20959 65435.03008 353805.256 254688.8499 80114.76199 132831.8085 195994.0136 1598141.337 481621.6832 196971.9062 240924.5071 32504.13682 0 79445.45279 0 12358.21681 0 648089.848 30358.91376 41963.43996 1062608.767 37756.57023 798065.9844 269954.7132 198414.744 115748.2369 52383.87172 0 1170186.194 0 0 1146902.725 0 27394.81369 40362.60839 0 75766.08755 84349.26957 136253.0775 89249.6517 13202.28122 0 0 196848.8313 87710.07133 69790.66102 0 39489.34948 92521.15265 0 237946.096 238293.5678 1265610.696 361550.4429 112.0398_20.1 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 112.0398 20.1 3;3;3;3 112.051_25.7 8363118.68 12413942.13 11236900.52 11211497.05 13782334.95 13470203.3 16112414.94 10130960.91 32535661.11 9734883.957 6857236.699 11844349.98 12366677.14 8451475.735 10981176.35 5651449.303 8404574.956 8758110.322 8884903.185 7779630.494 8965317.149 2820765.156 8461793.564 11950019.52 13619636.24 13514497.53 17838126.65 8697009.186 4881173.21 11674395.87 10852839.84 15194440.63 9291357.859 7668057.305 4472930.862 13851711.61 19149732.3 13394998.36 8860823.361 12861760.6 7275103.073 9673302.088 4480845.434 6453177.133 13541633.27 12830659.64 11306819.03 11212145.23 12661966.02 8757743.267 8467718.315 8325918.231 11746789.96 11634370.33 9768063.982 4261889.778 5485562.597 5986387.642 2854110.494 8953645.976 8659958.697 9383627.791 10987895.81 7659956.727 7567734.701 10747375.12 10172416.45 7109361.448 26121865.91 15676139.85 6812267.591 22114202.36 13316324.7 12262112.69 18865852.76 13210733.94 11931575.99 8824005.664 16231513.62 17506854.33 12389200.99 11699925.77 9695868.205 24473167.33 6787627.628 9246696.073 18970135.91 12279896.39 11211721.21 13177971.02 8909232.953 9814343.241 11907400.03 11395330.79 8497724.626 8302049.533 8817066.826 9512389.414 9580700.125 10370950.59 12394747.9 12257090.05 10960711.93 16502428.42 12463301.13 8832505.086 13613953.87 10318401.95 9226072.862 41164723.81 11642050.88 6763670.86 10863944.59 7655198.017 8833763.388 10697446.55 10061088.99 10639294.15 6134449.326 8583461.142 12788598.49 12667145.73 9656992.119 11840985.88 9748264.561 12276126.99 9376462.625 11406600.09 8906517.592 7846274.091 9794353.878 9579782.629 12922112.37 13623244.32 14867593.48 10057235.7 10034920.44 9575036.908 7423989.471 11235848.98 11825941.05 11950948.06 9511827.957 9628505.509 9073793.559 13452789.39 10768475.37 11759642.6 17256128.22 13891359.41 10002317.39 15008079.36 11980445.44 15416720.43 8963512.32 7874955.707 8898961.079 3372748.366 10091295.17 15410454.27 14939225.31 8000694.622 5272697.892 4583537.792 3481955.75 16680224.56 4780073.513 14315034.99 14163314.84 9091398.315 5368397.042 5944991.546 8026036.103 8544862.526 5359395.534 21027959.1 8581590.29 6721428.901 9551069.211 8025429.302 10736300.47 11145678.93 8374654.905 25671110 17332714.15 14504659.44 14549955.34 13161532.9 11372761.11 11581642.55 11676657.45 112.051_25.7 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 112.051 25.7 1;1 112.8954_28.8 2726428.85 7422041.533 6027138.128 5638690.64 961993.2637 0 1233122.772 2210055.971 0 2290370.803 0 2125861.146 2466367.198 0 1270842.791 1645822.975 2023132.491 1697589.65 1898507.2 0 2423708.234 0 1475942.66 1615887.338 0 0 2145345.142 2326596 2366259.178 1685789.381 1698586.438 2157912.88 2832778.724 1919892.611 3326767.054 1346312.104 0 1290134.875 1984380.265 2713564.931 0 2747888.713 0 1880435.983 0 0 4233550.819 5300471.817 7901013.162 9971930.783 6600909.494 6307958.388 1534307.135 1544397.777 1008275.655 2161953.088 2135653.568 2104473.045 1727182.142 2054157.79 1899860.34 2091052.387 1637903.282 2098267.798 2062999.878 2315279.675 1938397.949 1853553.557 2199393.847 1968264.742 2357529.629 2793401.954 1614703.313 1743274.899 1760091.88 1532569.188 2690989.184 1899740.013 1579730.55 2117110.121 2169061.757 1691368.062 0 2296783.938 1999362.298 2200339.642 2009371.752 2064027.994 2078146.677 1264992.507 1789610.146 1960185.533 1937350.911 1396749.198 5940932.472 5847243.728 8192239.897 9162176.878 6093256.426 5432514.425 1623707.609 1200449.748 1572721.465 2040268.652 2020303.45 1448648.591 1815260.211 2593246.722 1507104.327 1907139.793 1908253.263 2120512.02 1710357.301 2232584.5 2412648.092 2175963.956 2254382.002 1984289.336 1967350.738 0 1465700.698 1661009.795 1628256.108 2192941.185 2780148.209 2178889.645 0 2553664.671 0 0 2746838.723 1830010.16 2270017.893 1517419.115 3680589.888 1566251.664 1472767.821 2712632.402 0 2078292.56 463938.511 2161187.12 6005313.556 4854454.432 8364923.743 8196274.976 5258786.889 5884356.299 1835083.575 1974115.558 1079509.942 1668297.088 2215083.684 2035494.942 2109985.134 2093381.091 1762171.762 2174712.81 2210486.116 0 0 1661494.777 954638.1979 1375526.68 1101273.602 1778888.749 1899772.035 1537130.022 1563578.152 1830153.61 3609666.796 0 1925005.086 2216171.859 0 1150549.253 1417458.207 2966403.285 2312298.65 1311034.302 0 1123005.104 0 1875673.904 1565658.814 2469154.148 1341217.397 5128839.608 5304405.538 7865923.074 0 112.8954_28.8 - - - - - 112.8954 28.8 4 112.9225_30 0 0 1243475.634 0 1703297.699 800558.5273 1949311.233 2577470.206 2162002.209 1435967.385 1351458.246 1789239.416 1414164.149 3105343.925 2212029.844 1265524.055 2739306.932 2112091.973 3242852.117 1274642.1 3299572.44 1228147.594 1851548.869 1952704.988 1827148.69 1976733.701 2522340.499 2118767.201 1336239.629 1742894.218 1575296.778 1666442.915 2878117.057 1923133.502 3347965.209 1766955.442 2547018.222 935795.4859 1234641.605 1126312.664 1952783.555 2406866.73 1296552.2 1373337.341 1278003.646 950058.9505 0 0 0 0 0 0 1463873.418 4229318.415 838219.6971 2027328.806 962805.9034 2077967.722 1645124.06 1647264.303 2481501.512 1333696.716 1342308.033 1724361.738 2238976.882 1297678.513 1514058.882 1619875.845 2841275.173 2802813.164 2236998.211 3156975.434 2101487.027 1671101.485 1869725.146 1372613.987 2507446.03 2248542.819 1015346.819 1612966.455 1489126.898 2148097.522 681798.6984 1779514.776 1943033.39 4139007.845 2297090.853 1785737.077 2323308.824 2421018.599 1657854.621 1670259.735 2540789.588 746142.8674 0 0 0 0 0 0 1625800.595 0 1114256.217 1635697.928 1985566.785 576268.3398 1425890.113 2267521.483 1985572.119 1248416.193 1804761.16 2292335.752 1010026.472 1797207.043 2164656.422 1790961.074 3052350.837 2272596.2 2038626.233 2191561.452 1371102.943 968660.7048 2092685.903 2007339.14 3306132.36 3679307.151 1277060.678 2887374.367 1904756.403 4014252.671 1715931.574 2691764.166 2536578.891 869521.3224 3624379.175 1913239.628 2223497.107 1750418.81 1850991.146 1826078.028 920797.9346 718435.0754 0 0 0 0 0 0 1900031.957 1600380.133 2449914.62 1654507.395 1230541.204 1584497.354 2915158.963 1081381.508 1730948.513 793302.5444 3338515.846 1172124.504 835498.8277 2760774.661 1063569.496 2066670.558 1099725.259 2321314.076 2269987.6 860256.9842 966413.0013 1749939.632 3181430.436 919527.8394 1519599.917 2058449.072 1189448.272 2208397.497 2675622 1652801.26 3915982.461 2479341.901 1751428.285 2019066.623 2203887.315 3356193.382 1890231.563 1484386.207 1127002.746 0 1634893.557 0 0 112.9225_30 - - - - - 112.9225 30 4 112.9367_34 0 0 0 0 0 0 0 958143.1188 0 0 1690866.589 3224040.512 509636.2379 0 772728.6835 0 3087899.539 0 1001348.991 0 11456022.58 0 1132510.133 809581.6732 0 0 0 4666332.676 0 52901214.25 0 0 0 0 0 34396468.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3352432.095 0 1710487.689 0 5672093.945 0 0 2713745.74 3474487.137 0 0 0 3243903.713 0 0 0 0 0 0 0 0 0 2495090.552 0 0 0 0 0 0 0 0 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6108329.9 9057066.344 8765779.501 7620051.307 13604259.87 8313411.94 9860457.214 9351128.65 9109143.017 9091163.524 6852660.815 6873336.818 7282736.356 8822093.406 9396426.35 8984301.104 7157835.128 8422185.627 8003640.167 8622819.883 10440384.82 10220131.64 7474154.844 7443264.064 9475746.994 7338898.814 11320141.73 6528706.681 14160887.1 7548532.794 7921394.174 9508549.077 7120822.748 8365956.717 8931543.872 6263236.005 5329919.91 8286674.813 8349189.618 10019268.9 14090451.09 11390733.26 7280024.788 7755624.025 4200213.789 6943969.642 14156106.16 7058149.022 7029141.55 10602095.4 10561217.43 8309933.67 8513809.139 7519487.43 9027343.18 6492056.258 5785616.877 112.9631_27 - - - - - 112.9631 27 4 112.9774_175.6 246515.2629 201438.0729 206325.2977 187133.9426 288195.4883 246782.533 309590.1198 257814.0104 437188.0648 408611.1781 446332.3726 363291.2844 482129.6958 554701.669 422758.4389 330821.9623 309860.3497 526154.3803 180312.4873 238879.5661 407072.3771 266187.2898 312002.0623 433442.1396 106503.909 479050.318 451534.2243 421155.7062 480443.2008 271523.5165 211728.7119 360662.9804 400141.4092 279146.1901 147882.5306 282118.1271 401058.9477 398399.8618 378298.9596 458694.2809 445565.1919 328351.4157 409944.5688 591871.7483 576704.8358 346840.4098 227886.8621 135660.6209 195405.7008 74345.95054 291622.8039 266407.6933 362690.0191 361991.7106 400427.4945 316821.4464 446215.9438 225546.6731 291352.9813 489993.0747 531751.6033 476234.023 366310.1388 599416.9004 631343.6895 136700.3031 291949.6312 224439.1971 554684.3062 233088.4044 352534.619 168780.0549 452132.089 411507.9553 147588.8478 542963.8085 360746.4731 193596.4488 422286.6075 184435.4653 319138.057 433979.2362 272840.3651 336271.7911 515118.8778 487481.3811 408295.103 351991.1736 203431.672 306378.1723 477816.5388 409544.7743 234850.4852 388358.3176 142258.9017 252428.8566 108852.0471 174199.5056 387873.5434 212458.4993 330043.3107 312120.7359 383490.4918 443383.635 469944.2404 386128.6439 332136.2495 121920.5352 255512.2584 477690.8274 347693.8216 411702.2939 230097.433 202718.1032 275202.1636 439297.2489 567593.8549 422191.2277 405478.8309 401506.0459 391466.4519 335185.3918 265764.5834 418876.1718 265691.8642 401210.4658 247709.5944 285449.0618 187563.2002 570567.7455 579225.3126 195294.9539 685618.9614 392234.1642 628123.7436 146096.2396 278692.3245 344674.3458 423920.5704 335451.3054 283185.7212 376672.2507 200573.7906 177810.5033 93894.32997 149609.0418 223297.1976 225827.6149 170159.9676 329252.9614 391371.1425 431688.8941 416393.7744 235190.4651 395128.8466 196861.8834 464880.0316 404408.1923 411285.825 258255.7201 414086.6744 557247.5391 423356.4439 459472.5384 206105.2226 301345.2095 403131.4922 578408.6609 321261.8072 398989.9737 398092.4915 524159.4416 242467.6172 313051.5494 497374.7873 202969.2059 415137.3759 403269.7727 339394.1659 391187.2793 449954.1705 408602.5715 440211.7194 320846.1998 333504.4148 229672.2709 354927.9247 179201.4403 243918.2212 163735.4811 210796.7985 112.9774_175.6 C06611;C06612;C14449 trans-3-Chloro-2-propene-1-ol;trans-3-Chloroallyl alcohol;cis-3-Chloro-2-propene-1-ol;cis-3-Chloroallyl alcohol;Epichlorohydrin;1-Chloro-23-epoxypropane M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;InChIKey=BRLQWZUYTZBJKN-UHFFFAOYNA-N 112.9774 175.6 4;4;4 112.985_26.2 669792940 502563311.2 539207018.7 549259382.6 739565534.9 746348789.5 679645300 578077283.5 616787107 633500800.6 581893910.2 571981057.8 469395299.1 606860569.6 573213913 476633091.5 477283597.7 800442634.2 545116783.6 675273675.6 584202595.1 621577253.7 700192516 697341690.4 698963235.9 675357805.2 600048297.2 547534115.2 585645290.7 590983719.6 614384117.2 619903475.1 545721529.4 588473063.4 615005111.3 584240535 611743471.5 684509985.7 659409603.7 647038468.1 671553857.1 582681349.1 591066964.3 638197920.5 731472455.4 768943047 597693170.9 581672521.4 490069106.8 523763439.4 701749381.1 654820083.3 758409935.3 745734371.2 654266776.2 598633669.2 648961692 651046696.8 605380764.5 618350841.2 731185017.1 735635448.8 733265672.1 739770428.6 680560367.1 709180300 566762073.8 625451888.7 472347025.5 617143927.3 591915239.6 594872792.3 774965839.3 765268469.9 567241936.1 482890753.8 523302522.8 604999038.3 621059251.6 568256556.5 545732997.6 575847266.9 575964977.3 553322945.1 558869348.1 412705642.8 568130122.7 553887996.6 659357086.3 524675405 642954303.7 533998098.7 684066911.5 701782287.1 636953062.2 618217407.3 473006276.1 549365295.4 620865687.2 608384609.6 767170576.3 762742233.2 570877755.3 580204140.3 540935099.8 668202763.3 644986276.4 637410621.8 633710220.1 599783304.6 479524369.4 628093821.4 661932048.1 564137050.5 614074816.8 572289342.1 654730698.8 587517756.5 589272414.4 670475759.6 823513636.1 824912877.1 645367593.7 624931728.6 398701439.8 464851941 674284204.4 534426762.7 503074081.6 421674263.8 600383236.3 545862535 536834185.8 643823161.8 548339374.8 683320873.6 619896509.2 608891913.5 671006556.2 674448842.6 740692416.8 706442842.8 665934325.1 639323611.4 533786287.4 539382857.6 584131810.3 572410316.4 778877209.9 720219918.4 615767424.9 680005407.8 644004651.4 720078986.3 650296276 623164755.2 610001707 630427086.9 591628528.3 597048323.4 712337511.7 573927790.9 628736559.8 657271282.9 659052195.5 565771449.4 587354711.6 721073846.5 747070451.1 531067197.5 460757084 692817867.6 676336655.4 569265296.5 623763134.2 516323989.4 566105780.7 663181880.2 350819054.7 557811318.1 721121135.6 604884242.2 603561892.1 639073443.3 621578158.2 704401747.6 711464048.5 553079113.5 554734070.9 485190346.2 575885758.9 112.985_26.2 - - - - - 112.985 26.2 4 112.9874_213.3 309820.5131 0 1135335.524 0 0 12126496.44 0 0 0 4729993.923 11657813.85 4224766.278 8796044.536 6668310.003 0 0 689432.8391 0 6696388.531 2636392.817 0 17030917.88 0 0 23583869.82 22848638.36 4904000.474 12056578.24 0 0 0 0 0 0 0 17841693.56 0 4471702.07 0 4788393.633 0 7402202.963 22645056.94 16536476.68 0 27595209.61 15319928.72 13153444.08 538881.402 1298711.097 16692010.25 0 0 0 2794696.229 0 0 0 0 0 0 0 11104673.85 3050935.599 0 0 2498934.595 3006905.789 0 0 0 0 0 0 0 7642362.138 0 0 0 0 0 1350222.017 10179696.87 0 10634362.36 5735823.627 7039550.944 0 4939009.147 6909175.52 0 2618099.549 26330146.64 0 23151870.53 0 2539160.312 0 18443868.49 20082312.35 0 3880291.925 5772312.576 9394749.587 11640352.22 9742327.538 5135725.068 0 0 6437106.494 0 3772438.688 23841200.77 8954690.816 0 3873404.209 0 13817564.63 0 6097522.741 5535363.694 0 5717032.976 0 0 0 4660330.486 10993033.89 23526972.38 1318361.296 12340643.78 0 1465476.862 4757411.552 5288245.433 1824390.206 2429404.801 0 0 0 0 0 0 5175341.372 0 0 11363307.28 12167817.73 0 2333116.353 0 0 2967067.12 0 3553475.546 2020141.831 4265121.477 15132668.57 4455848.494 0 0 0 10702528.4 0 0 0 9121778.458 3100641.658 0 9480108.631 12244716.76 10919322.35 0 0 13650169.33 30559177.15 0 8462197.074 0 0 2222130.433 12422472.76 6561865.027 14399861.33 0 0 14981227.85 7465830.549 0 1484473.745 6426991.683 112.9874_213.3 C03248 Acetylenedicarboxylate;Acetylenedicarboxylic acid;2-Butynedioic acid M-H Multiple NA 112.9874 213.3 3 112.9874_293.9 0 631052.3825 2227344.194 0 2508068.255 3029058.533 620445.4633 0 0 2234910.176 2841980.423 2282057.411 2245016.171 2289508.335 0 0 1325418.139 0 2378950.034 1220763.795 0 3763508.915 0 0 7450976.222 6267518.976 1360525.553 2342844.444 0 0 0 0 2934655.943 0 0 2516353.34 2429829.872 1837294.477 0 1233437.446 0 2921387.731 3799851.248 3369522.39 0 5876758.214 4338024.92 4095144.331 395785.3076 266430.3926 2996726.95 0 0 0 1323133.748 0 0 0 0 0 0 0 3791628.925 1368970.919 0 0 974437.66 1888112.043 0 0 0 0 0 0 0 3861715.266 0 0 0 0 0 1018349.495 4124714.685 0 2993929.822 2404086.273 2759614.475 0 832292.7093 3005328.246 0 2381756.467 5774493.902 0 5120654.32 0 900298.413 0 2659947.247 2870242.182 0 462661.45 6508860.425 1677176.798 1522754.637 1632444.481 1187728.66 0 2676576.64 1835040.418 0 940786.3048 3980274.789 2901892.528 0 1464165.072 0 3335880.995 0 2430240.652 1108910.405 0 1504567.415 0 1683403.055 0 1638631.515 1808456.417 4432750.024 2684562.531 3370607.778 0 2444764.998 1383071.913 2437534.14 1558969.66 951201.7775 0 3916207.676 0 5892034.041 6216648.342 2938981.834 1481913.572 0 0 1407986.207 2297063.035 0 0 3468907.457 0 486585.5477 0 1325242.249 1413297.485 1034255.423 2342770.062 922011.1989 0 0 3875393.168 6188380.326 3623015.994 2686169.737 2372798.585 2203182.006 281979.4906 0 3524811.731 2943947.156 2129034.365 0 2427815.115 5481484.243 6471745.618 0 1633977.214 0 2691688.605 1551706.784 2178074.412 2194436.686 2471851.775 0 3714637.879 4130088.556 3249903.64 3938756.232 240242.9624 1102406.569 112.9874_293.9 C03248 Acetylenedicarboxylate;Acetylenedicarboxylic acid;2-Butynedioic acid M-H Multiple NA 112.9874 293.9 3 112.9927_172.1 391239.0233 15238.18833 141163.6906 212536.0629 263726.0857 429184.7102 294962.767 170176.2151 178051.7051 349254.0601 381407.3026 340162.3131 540754.1953 415028.3138 380437.2621 491483.6031 331990.5689 262305.9718 447659.9578 301977.293 500109.6566 224424.3542 387140.1785 416103.7244 163035.139 404912.7821 364433.4469 429737.7709 408168.666 306470.6139 415943.0218 342685.3715 477958.6332 341999.6715 336682.7163 216249.9626 599651.3277 360270.2681 338351.9591 198220.2876 292769.8506 370519.498 323472.2683 370294.9908 390539.5563 537075.5073 195529.3783 165766.2902 154672.7756 289138.393 235700.5362 312957.1758 406894.913 198135.1534 519645.0175 354933.2978 371680.5816 390022.0911 232214.6062 347856.4031 254779.0874 243981.0137 391996.8879 534975.4116 505837.9867 219860.7956 103393.8286 329477.8436 288452.7896 297571.7464 237784.6842 290310.6813 333852.2523 317683.3789 399403.2751 211270.2498 327826.0646 440295.5969 277314.0725 444511.3743 480510.9483 647043.1501 255293.8295 379955.6635 356871.4043 512183.595 531557.1068 260884.0511 368912.269 419330.3774 378198.1303 155304.0057 510098.7276 283100.3349 126397.5132 172088.3394 280310.4399 138911.7018 231102.4417 233098.8581 204014.9331 346233.9095 397112.5429 230886.7741 397515.4733 188176.1591 317067.9256 346213.5701 451005.6142 534847.7359 569064.5514 409488.3604 286789.2368 391387.3553 303511.7222 444794.3853 116321.3024 463394.0561 439021.856 239923.7754 184740.9063 333079.935 266673.9308 282267.9307 567437.7509 239603.2547 639937.5066 292265.4422 266449.8468 174586.2905 560162.9122 379962.229 448829.6502 417824.0035 307807.5416 298895.0313 328760.6201 212309.196 432233.76 405102.7671 229131.625 532661.9528 131232.8807 234321.6762 237139.0324 195515.5469 208401.5846 233789.7693 327508.8108 302949.5339 222755.925 255545.9036 543204.2122 350766.4549 310053.7332 386665.6311 313453.9686 336855.4395 493678.2902 444100.3366 346231.6796 564315.4524 229868.1616 410815.0015 349340.8772 368137.3515 161835.534 212126.2764 235384.3435 203874.4237 230827.5712 454824.3187 291838.9115 259450.379 531969.2219 409870.3977 426776.3952 567569.7459 313536.4575 492052.624 359976.8711 252234.5024 201475.8998 509171.4006 555054.6968 429133.4631 113924.2796 213043.3839 302295.1219 0 406234.7516 112.9927_172.1 C11319 35-Dinitrosalicylic acid M-2H Unique NA 112.9927 172.1 4 112.9987_206.7 388033.342 579468.4422 249495.3585 254177.4727 852817.7215 812107.3445 767815.4269 574834.9597 1067037.54 80485.47552 169252.2408 996372.2559 704942.0701 376806.8921 517650.0199 795616.8829 580845.8427 679395.0693 329416.0104 641365.0493 378629.46 856063.703 540131.3507 859817.3251 777977.2159 881695.6223 1004961.369 586777.7926 726158.9756 436856.6154 365399.0083 870794.2568 547236.4478 1253735.908 605731.0777 1119374.643 643565.0744 726537.5549 956519.2939 854189.1365 709294.9848 844282.8513 944910.5236 1033649.606 1695398.141 1850765.698 538041.6822 152562.9502 390317.5374 1129645.528 492926.8276 698041.4682 638926.6539 1083768.496 563960.7539 1135971.089 974813.8779 425500.7471 568852.3409 1017015.835 498324.3243 484199.416 1074387.195 1534456.655 1118925.275 574877.4361 543201.18 297019.2173 731009.7283 356835.2443 537940.3953 590116.6978 137778.604 240238.6485 616072.8317 936288.4985 816364.2414 211470.9036 639276.3212 650771.7761 784925.3535 855432.7131 350448.4631 842674.5497 705788.2338 492457.725 998558.2063 650817.2216 398986.8731 334923.0076 413029.1532 572659.2456 884035.2017 1052730.73 820108.4238 879300.9837 607279.6932 787095.4236 643299.073 953189.7849 465854.4829 782213.8454 831220.1716 391526.1984 948632.3342 398457.9852 328418.9664 372554.9029 505628.2589 2037835.248 830832.6425 371646.9388 610170.5903 357846.7666 735957.5178 363540.02 524634.137 833241.5614 471054.0859 390265.6269 586292.6272 526968.8049 402652.9962 392173.7754 618662.3259 1288989.004 406787.9961 1024107.949 1143091.588 690355.2091 673035.7437 1209358.386 1144914.636 298289.3418 868995.9521 573787.9481 404008.8395 551404.837 674788.9484 478043.5105 849382.8434 812069.5211 1057287.967 1126546.503 991566.0151 658101.8776 543981.9674 400178.5315 657130.3104 751788.7964 299515.9076 811065.6093 767710.686 500010.4148 471622.221 329757.8178 503348.9637 322372.4849 104993.5446 355107.984 448870.9219 364013.698 959111.3458 424159.8079 662279.9175 381930.1307 401775.4785 411568.2637 615886.4198 930752.6845 971080.2447 782692.1817 879128.6385 748172.149 940768.6048 1315720 1013343.283 655283.7037 1237305.801 613865.899 688748.4936 412547.2141 671624.245 836426.44 1015222.703 965481.6329 982905.8559 795015.7451 1073856.362 473240.7705 2275695.698 112.9987_206.7 C00802 Oxalureate;Oxaluric acid;Monooxalylurea;Oxalurate M-H2O-H Unique NA 112.9987 206.7 4 113.007_26.9 8312788.271 6646582.594 7045238.559 8295548.163 12489644.15 15892718.92 8339774.112 6673342.704 7719770.531 14503826.26 10686932.96 11083225.89 5692995.804 7232921.498 7015730.147 6866332.709 6758995.105 7223995.826 6638897.254 8118997.015 10114166.5 7695347.263 8323841.246 8364658.842 8420226.835 8313197.587 7048037.817 7471164.434 7081961.562 10537789.11 10906724.98 7690277.12 7746595.884 7002874.655 6945801.073 7230314.397 10379260.03 8322933.796 8105852.215 7764593.667 8106107.473 6949546.831 11198151.68 7351018.246 9019448.375 12447731.23 7798452.645 10305129.69 6180114.381 6746278.959 9081947.188 9870350.802 10800843.44 11515614.45 9222496.708 7513909.427 8021928.185 8526341.17 7007317.064 7738743.151 10221664.76 10645689.32 10580137.65 9871354.341 9150685.072 15930380.07 7373711.081 8096766.882 5241881.151 8894344.402 7913119.727 7136623.779 11722726.42 11717906.01 7459572.276 5228131.47 6885010.138 8185688.676 8063400.164 7805248.388 7082129.455 7165982.255 7273222.929 6865737.699 7176723.289 3761515.035 6940318.605 14235964.01 8765323.097 6045072.84 8609704.038 6839201.761 9884881.744 10226367.45 9728804.318 8960614.209 6036463.835 6983804.324 8660116.274 8588216.185 11127486.8 10962410.35 7496077.731 7504454.361 6449601.097 8969226.309 8165367.023 8179087.24 8620044.725 8017180.026 5143238.642 7806157.38 13228290.77 6562284.955 7910072.308 7140257.456 8247835.652 7269763.955 6988307.207 12928980.53 11584717.02 11808206.75 8240645.344 8044844.448 3725475.012 7518342.89 8736904.692 5985563.445 8366855.839 4161775.863 8234744.571 6488006.656 6874201.048 8177129.595 6433261.55 13363407.67 7728643.035 9381481.662 13715971.35 12760790.09 10028683.96 9194636.852 9262157.4 9134629.103 7042469.859 6751858.565 7479475.593 7456721.501 8914770.499 9286323.427 10393612.49 8388329.299 7028658.659 8292636.709 7692802.429 10171436.93 10546176.56 7680505.559 10043797.57 7307811.697 8215594.309 7291494.364 7210323.96 7625768.233 11170877.76 9798663.957 6959885.559 9132322.993 9442589.041 10180381.77 8801866.247 8296879.673 8516280.158 10682518.17 14576191.05 10377423.1 10191213.84 8027304.979 3940109.362 7556539.624 11978420.74 7077203.359 7342687.749 7847928.345 7229412.353 11094022.63 8413918.729 7441734.227 7664795.776 6573414.58 6984220.332 113.007_26.9 C11074 THTC;2-n-Tetrahydrothiophenecarboxylic acid M-H2O-H Unique NA 113.007 26.9 4 113.0238_25.4 11489464.16 4150086.61 10941403.61 13429049.53 17933058.99 18413103.41 13478001 13781549.98 11841096.54 21793611.95 21288133.85 18480346.96 13096920.3 19949211.94 10742243.72 13223198.38 7621762.682 8923886.391 13800780.52 19387420.65 22034951.84 13198015.4 15067131.32 16436330.96 18092645.39 16440523.02 10891030.17 22978158.19 12997054.75 13658194.04 15236069.45 17575217.99 8481190.323 9529533.242 6873795.053 24277394.97 24150377.49 17641212.94 15488010.82 11318742 17786844.73 13326083.85 17823562.16 17307904.08 16609735.8 17685171.5 12517569.14 12484568.92 5716114.552 3385697.946 12377137.35 11703323.71 12543911.13 12954817.32 15002392.19 15091967.92 13156015.89 10674144.24 4795539.148 28950335.16 14166175.69 15857235 16221169.44 12711813.34 16031267.46 12063524.85 15698978.15 21497370.38 17671912.11 23228205.48 11779441.85 13854390.38 13286912.9 11227150.12 16186440.83 19623455.5 9615959.624 19932214.94 16221432.22 12946091.27 15229802.05 16565324.69 19621724.57 17187482.39 12412230.93 16291955.53 17932509.43 12288635.22 19501104.23 22728709.96 14164059.28 16474404.31 17005786.04 17850914.82 9133982.481 9299002.053 3433017.295 5159487.741 10387188.75 11240063.28 13054760.56 11917310.1 19158226.96 8640147.545 11520206.23 14280349.09 17830946.89 14498134.92 21303723.2 18664743.92 2480490.619 20372598.25 16488582.6 18502725.94 11983330.07 12194576.36 14178788.75 20764534.36 14905048.28 18145284.95 12676237.57 13056067.23 20979232.81 11511059.9 10305253.57 14250366.79 18426509.14 6814428.999 16139148.45 13370201.13 18425955.92 12581619.5 13756177.75 15993738.92 23655190.64 17833841.58 20346112.27 17248012.91 27504353.92 14817545.87 17500769.21 16141800.06 12194052.25 12159682.44 5019234.206 3920256.74 11108322.32 10745730.64 12801944.15 11353279.78 15586108.12 13165763.11 12750783.38 14044909.88 21784844.86 15683353.05 13021469.76 12350507.09 15037741.46 18525217.65 20108609.28 24948902.49 18305029.06 14729771.85 17246760.96 13074574.15 11506458.34 11195502.88 11242467.03 13254900.29 10492309.36 19922930.18 11858713.86 14565970.59 21480872.41 16652802.46 15523236.42 14754251.73 11280370.75 20124026.97 24828686.23 18571119.21 13428448.49 24230576.41 18758612.01 16853331.79 15423104.32 9887305.013 9497859.311 3993159.8 10963614.26 113.0238_25.4 C00489 Glutarate;Glutaric acid;Pentanedioic acid;13-Propanedicarboxylic acid M-H2O-H Unique InChIKey=JFCQEDHGNNZCLN-UHFFFAOYSA-N 113.0238 25.4 1 113.035_215.1 427055.5366 327036.379 704797.592 836385.4502 1068248.862 910058.642 701567.2201 937477.3371 839732.1006 1400781.69 1260763.769 771678.9507 540517.7136 574653.548 1158576.639 934932.7173 584152.6318 1160995.18 1098189.927 604342.1912 1064843.145 931610.6999 481230.4834 574442.9752 605636.8827 1284369.11 636110.0751 886929.5396 1025524.306 615457.7853 780072.7262 769423.0408 786642.0672 609415.2735 914165.7383 688629.0457 868543.2248 619419.7321 799555.0788 1087007.321 1329395.928 479724.6894 761491.9958 1096348.806 1403086.071 1333630.957 717487.4495 670633.6812 1792416.603 590997.7191 242060.7556 650046.8406 744807.4115 576833.8747 891700.9352 1307883.382 861693.6816 1206001.982 704815.1504 1030814.524 1087583.247 649192.3127 1555277.203 1178351.165 1246304.787 947111.2957 1120279.154 860755.2999 1016901.531 831885.7587 1100876.929 1050620.74 854362.152 1307688.315 642755.8167 1050717.385 730206.8874 598543.5025 976457.3116 862653.0269 690531.9209 622612.4089 855535.3958 959028.4956 903156.5834 1309609.848 254481.4341 961198.3924 216255.7896 1297850.052 796104.668 584910.4958 954623.3243 1008313.614 874816.8141 403630.6628 1029831.018 283378.2476 1168311.939 654666.9876 1145001.903 718153.762 691943.0295 589919.0581 1470285 401806.006 973398.6973 487454.4997 992264.1887 1440788.406 1388216.623 1128175.471 661230.3365 957390.8404 670118.2297 1472018.24 433117.5783 1358846.026 908058.2682 990170.9027 1354599.246 1041389.426 422356.0943 928479.5696 841493.7651 1021067.007 707290.8036 889567.176 782965.0882 1502892.017 1095183.688 818203.2664 1220477.425 684123.3103 882319.6215 1273985.006 620032.0745 565054.8069 1227997.704 878992.2935 399247.0137 876140.6398 729382.9459 1040145.416 635998.0657 990629.7181 132623.3912 487900.9492 787357.7575 1087527.019 1075716.754 619527.6598 735226.9315 685394.6981 1027110.929 1252959.275 1080640.465 1402586.954 752389.2644 601821.1176 712554.2486 1302922.118 707097.766 995175.6185 614558.5674 683448.089 685002.4984 1165335.301 1041670.65 1065091.205 1028134.411 1083153.421 1370790.002 900732.9786 832085.1229 734137.7749 580111.7774 1112017.914 997825.8257 1108941.563 784478.4289 950024.3232 825461.2652 917936.2656 883999.003 904707.7359 1496876.846 429973.4637 141412.6486 532601.0119 1283754.512 113.035_215.1 C00429;C02512;C02565;C02777;C08311 56-Dihydrouracil;Dihydro-24(1H3H)-pyrimidinedione;Dihydrouracile;Dihydrouracil;56-Dihydro-24-dihydroxypyrimidine;Hydrouracil;24-Dioxotetrahydropyrimidine;3-Cyano-L-alanine;L-3-Cyanoalanine;L-beta-Cyanoalanine;N-Methylhydantoin;N-Methylimidazolidine-24-dione;25-Dioxopiperazine;Diketopiperazine;25-Diazacyclohexane-14-dione;25-Piperazinedione;Glycine anhydride;Muscimol M-H;M-H;M-H;M-H;M-H Multiple InChIKey=OIVLITBTBDPEFK-UHFFFAOYSA-N;InChIKey=BXRLWGXPSRYJDZ-YEQUQEJONA-N;InChIKey=RHYBFKMFHLPQPH-UHFFFAOYSA-N;NA;NA 113.035 215.1 3;3;3;3;3 113.0603_156.3 281844.8145 706619.1156 382497.3378 344091.1931 262426.7213 393000.9251 337045.3292 169221.6794 327152.8628 491372.488 479231.9996 240248.4685 249067.0009 311822.3403 364611.1431 416859.8856 371218.6051 189810.182 161063.9267 234749.2169 480184.3784 271760.9025 200556.88 362938.7955 341823.2743 381547.6343 301202.3809 105807.2323 391017.2486 643869.461 338590.2695 388392.8566 345943.115 505812.3289 285812.6692 330636.5024 359127.6084 413060.0683 542379.5934 490444.1862 578292.7663 363511.9616 628317.0624 272897.2027 264109.4354 228820.5922 447460.738 421399.0672 255844.3394 250718.7608 382763.2758 297026.7092 477402.0245 406431.2962 175062.7938 239973.4632 514913.3451 209734.2787 482235.9542 315586.6202 456813.3794 489047.9651 1212899.525 316153.1167 381630.6094 338698.1112 547760.3418 280667.099 293973.4774 362446.5229 342343.8197 327452.8195 305706.6718 408499.5724 136703.4441 294035.2414 321762.364 256237.3229 366861.5033 364015.1317 270648.9169 85869.07862 316881.0493 507947.7413 339643.8517 237292.1224 400997.0468 172193.5467 299471.1247 219185.474 276788.7135 346592.4622 237346.3701 504498.7625 423085.3474 274568.4784 355691.3741 213743.258 568427.7625 434241.1114 379602.8141 396807.0183 235816.7133 330934.8011 464505.2047 299282.9436 374484.0967 175253.3324 474660.5193 336654.5839 254325.1812 434425.0195 336909.2259 204234.8997 649366.2956 489463.2221 342090.7412 378709.842 320137.0159 272619.0322 462830.0195 578766.295 239731.2296 278188.0311 238140.925 253241.4002 394360.1437 275846.5673 469866.8326 217465.2401 243502.5529 511402.8006 482963.9864 180069.4468 306885.9728 430097.4864 490650.5161 350318.9889 311759.3645 313474.5747 470412.6911 201555.6384 192794.9889 304446.8617 162690.9957 335064.5139 357226.6903 221645.0069 545492.0492 658634.1892 123654.8965 251981.813 692585.6074 493781.7778 189142.6428 472560.586 336734.6101 387885.7267 243842.5501 141349.0744 387138.4406 430295.6909 448461.4254 207113.2053 321367.7603 432277.8659 324508.1961 430992.5468 212805.6135 490868.9336 384386.0566 572544.3328 430658.855 175644.9909 207281.5248 104904.3009 643964.8502 360489.9273 293309.8169 257467.9153 302187.5243 444453.1946 286481.4157 406121.2123 438408.4288 307961.145 288112.543 153679.9513 311918.6181 252614.1573 527198.929 113.0603_156.3 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 113.0603 156.3 3;3;3 113.0966_38.8 3516319.627 1565323.031 578902.3515 0 944602.6023 348017.1846 0 0 831546.4709 0 0 0 499611.3846 0 280989.7295 0 237770.5641 0 0 0 0 0 0 383894.9788 236583.8672 509628.6201 1487478.593 16743.80245 0 280271.7952 357778.0531 1069261.874 0 704954.986 0 385791.6151 0 357926.7567 893610.0792 0 0 406249.5449 1168528.95 918133.2387 1199756.161 680986.0004 0 0 1545688.834 1312432.812 0 920051.7968 334108.0798 239269.616 203388.6285 0 114697.8662 402015.6264 767998.9605 365813.977 1411875.657 62553.91518 590057.8988 0 208794.1237 1474659.278 369657.9568 467514.2455 1529072.003 0 582251.5826 1407743.982 350399.1463 256865.3081 58334.14849 1011810.465 167662.9279 484400.1579 99048.84412 1556512.376 598213.5203 191614.2112 0 728807.9494 62368.54377 1723079.307 806052.1622 82203.28472 176196.1378 425209.2109 889875.1686 63483.11415 843345.143 262878.6198 0 1626604.387 947122.1477 893913.2417 977882.6722 441148.9492 635058.0144 323460.0433 0 480646.1708 2125614.85 0 319133.1939 0 0 871692.7053 130857.4206 0 543132.1628 0 372590.5838 2073770.603 524554.754 0 258166.725 0 359967.5704 871442.7698 1458348.502 55836.73992 0 0 975187.1814 1046690.761 1699503.212 0 2304789.794 357373.7483 1087668.321 0 1775364.99 0 331581.676 1460109.276 0 0 718786.4054 284117.231 0 0 915438.6185 1228654.194 897937.4132 160992.5928 286269.2315 476061.5085 58469.74823 391087.8122 398625.4162 0 61161.58496 725048.8299 530274.2504 788736.5275 377545.291 607589.2891 1038378.197 332680.6866 98660.36608 182302.8022 113744.3031 1099465.795 524745.8067 288746.6304 281278.5293 256310.6895 288878.06 312488.4525 168538.4317 325917.8257 1912995.38 1078067.801 156181.9063 1061301.137 159310.6889 89433.77617 3063393.575 1118203.575 228769.9256 456002.845 435912.23 427577.4839 261537.4051 1218441.718 874097.2659 1034643.982 2873596.686 113.0966_38.8 C08380;C14390 2-Heptanone;Heptan-2-one;Methyl n-amyl ketone;Heptanal;n-Heptaldehyde M-H;M-H Multiple InChIKey=CATSNJVOTSVZJV-UHFFFAOYSA-N;InChIKey=FXHGMKSSBGDXIY-UHFFFAOYSA-N 113.0966 38.8 3;3 113.5457_242.4 2205604.621 2921985.48 1278564.925 1970729.588 1288125.32 331319.0331 994081.8654 1306189.991 415016.9373 454491.8395 1349478.756 298576.9658 1126690.817 574952.7562 686870.9393 1908281.575 389926.2626 1292996.782 907183.3575 1310093.491 445829.5898 931079.4635 964836.2337 1511086.912 331758.0474 377554.5785 1353225.465 590186.0209 751003.4185 1011824.967 112662.6811 993703.2008 755221.3877 699459.7639 972731.0958 1537765.611 611516.3781 1201464.661 735831.9827 808769.3025 611233.2671 617168.5397 225944.6485 925705.9755 1856822.824 617163.8064 1941266.52 2611762.986 1571145.196 1931675.529 2101047.911 2459755.393 435625.1426 449478.815 554386.586 1941422.508 831769.7246 944271.8383 462958.292 460085.2955 560435.1775 721823.487 1416410.505 749454.8445 324546.1873 1460477.416 1030067.951 1182470.843 1618511.813 559426.0658 563533.0966 212391.9267 864727.2874 893072.588 723115.2717 883760.9317 209971.1392 1263312.92 1105408.208 494520.7274 1268936.32 1035167.208 726213.1907 565469.2537 842414.3676 811893.1275 395704.1009 253934.0315 1902049.25 750718.2605 971250.7178 1975206.813 279209.444 544308.9773 3173485.477 2427373.308 1851602.106 1905195.319 1729907.357 2312816.084 409929.1787 499945.3832 850524.362 2002359.309 1979363.614 1049384.897 1278635.928 2933974.357 635576.5376 775862.419 1008715.595 1093022.581 843192.1744 239255.8559 656254.7957 1208850.529 370982.1098 608095.6281 631436.0755 782929.2659 540449.7545 159359.6358 644125.0934 1429709.154 1228691.914 678455.9956 604095.663 381335.7467 811909.0646 445510.428 1466570.912 692020.8291 912612.2046 1294654.114 1346473.458 324070.9986 997209.7295 1006062.186 572812.5532 1248016.361 94207.20227 613032.1127 2911542.177 658155.3232 2049727.035 1335239.426 1877593.117 2378167.027 591053.1867 878428.9796 722061.0567 533741.5006 549904.2101 656173.7732 1989799.632 869375.5807 563306.4751 244676.6256 765799.3551 1011452.071 2017552.384 551243.6648 983391.2993 472300.7238 1724125.221 692009.5569 567579.8458 427848.4075 348711.8628 431401.7206 589698.6328 667838.3037 296033.2407 435913.6565 739901.7755 876266.4581 929570.5169 1026785.675 985886.0003 803041.3649 1746707.046 1295039.006 1292125.222 956773.9978 738932.0801 623191.3772 1034021.817 2802505.09 2646693.483 805304.2113 2641243.728 113.5457_242.4 - - - - - 113.5457 242.4 4 113.8788_226 1070684.689 2165677.653 1221110.27 1459882.988 0 180817.3929 1036898.614 575479.5297 546665.7766 634518.516 558825.5797 56417.17155 666783.0425 384685.0093 912315.704 713589.605 669768.831 365982.2148 831971.099 534011.5763 552535.0174 331578.4847 456180.1945 154737.7573 238743.4173 269563.7161 1099906.725 573830.0233 149951.4598 632089.1328 1028505.234 379168.8659 767267.3925 433423.3742 974222.527 161549.5515 614139.2287 489221.5657 791353.2176 413310.0091 579526.2782 415865.8344 324266.6839 277353.995 119347.0524 455782.9788 1804805.988 1455337.445 2069468.375 1041247.581 1847043.532 2321183.253 286667.2839 111510.9622 674481.8512 316344.0804 631612.1633 608764.8252 515193.0574 265611.8421 455209.439 869234.7822 254424.5977 84356.46896 721090.7468 744194.762 777555.7325 1334866.739 359775.3319 567713.6698 405164.4612 350214.0022 76122.99166 384602.5613 1011943.692 308210.9845 184669.6412 139386.1765 185348.0962 916878.9713 1308539.512 629318.8002 435488.4536 114652.2841 707277.7359 201798.7609 266644.714 335564.4795 1204307.502 940479.6103 1081778.338 315111.106 288053.2519 121707.1603 979859.9434 2681902.543 1604142.964 2912248.707 1145793.11 1776875.091 500523.3468 440012.4727 305222.5122 607818.3717 360389.3794 650669.4644 647504.2813 506013.7351 262200.446 587386.211 163210.8484 243030.3436 461610.6654 659237.5416 271845.2208 1108937.463 398628.8739 465501.9001 699302.5371 815291.1089 290454.2226 130748.6496 240165.284 313905.3524 836775.877 603021.0782 790412.3009 520706.241 1579420.192 490722.655 506743.969 304856.1405 305495.5343 277714.8623 814414.4937 383715.374 469762.1831 797011.0051 233094.1444 418238.6223 273385.8219 322555.4031 832514.2557 2004985.09 2200341.131 1433819.641 1067615.303 1541603.109 450356.7207 633950.9865 717800.7158 233914.6447 724001.5871 736510.2878 195079.2802 745979.3721 509221.7054 391356.6153 529114.7069 342712.2676 1140459.737 1255379.435 327782.1802 221285.8035 198876.1417 815271.27 645986.3153 227533.7124 462265.0181 359301.2536 463169.2182 314845.3477 579421.2488 236935.2363 230184.5946 518358.0812 354804.8205 884003.6604 340183.0239 920413.4437 289413.5962 359314.1365 259281.9816 173236.7658 871925.1888 298166.1813 404468.7152 1446796.92 1456677.208 2368217.871 2362771.998 113.8788_226 - - - - - 113.8788 226 4 113.9256_189 1874244.679 1276331.51 1264004.868 1142850.805 2374152.149 2452924.258 2355771.337 1410538.593 2711426.056 2404022.28 2243964.437 1519513.389 1615588.332 1648216.606 2400402.804 1293962.208 1465736.225 1996169.002 1727936.43 1692056.837 972987.397 1204378.312 1427688.535 1255979.098 967163.6696 932361.2269 1023938.802 1375205.993 1459773.956 1470556.766 1470788.589 1454265.949 1371232.435 953172.8696 1438616.51 1181315.777 1438746.221 1487718.023 773225.7086 226359.9858 956697.4087 1646966.417 1116665.006 1639780.453 1140350.979 1440697.123 900914.4235 850660.1433 901548.6253 1139448.023 959102.6456 973419.0579 1508492.575 1579664.72 2270938.618 1671843.419 2204616.242 1349463.77 1555453.833 1399836.141 1579737.898 2050490.646 1360867.649 1874153.342 1584417.931 2012578.222 1397424.617 1853449.518 1922704.468 1937130.799 1420990.569 1885224.429 1564052.061 1477191.042 1489211.011 1395530.195 1831102.992 773387.6643 1055232.03 1524042.685 1946147.142 1411637.487 1801409.243 1395595.478 390260.8081 1257516.143 1001974.757 1486312.749 961990.5838 1873860.631 1921189.599 1769775.222 1235071.236 246419.8676 1156515.735 940639.3958 500264.1981 521004.1007 567670.1384 535719.621 865329.8418 962064.2595 1719209.569 2033445.101 2073091.804 2112002.442 1863787.315 1942877.583 1593698.343 1673891.062 1437960.8 1851938.743 1334003.909 2115710.313 1708327.337 1651514.721 1681425.231 1896655.239 1249882.501 2023507.417 1681507.062 1476156.346 1736148.906 839273.5923 1860090.136 1285339.397 1520594.454 2055635.165 2170750.208 1986348.939 1934905.065 1757729.148 1716130.437 1822057.017 1742368.852 1219529.53 1769560.86 1615900.949 1915307.262 0 1696233.273 0 1209532.22 1014924.748 773461.2586 1013754.96 1181170.72 808092.8978 933270.469 1021730.465 1680932.937 1977781.827 1870745.657 1897924.696 1969619.518 781315.1544 809928.2806 1389311.644 1813213.163 1735626.601 2032082.046 2028462.114 2015697.091 1958607.221 2013333.535 1853784.587 1389114.922 1369264.189 1810095.368 2438064.922 360760.8021 1271071.002 788990.617 1424455.444 1517048.254 1168915.686 1212612.344 1701643.296 1157216.928 1195773.192 1065684.185 1606650.56 649772.2227 714128.4063 1736723.036 1386155.001 1692570.942 1389071.528 1499740.441 1550015.713 1475496.939 113.9256_189 - - - - - 113.9256 189 4 113.9883_26.8 14790925.51 9715611.893 10441818.73 10790956.92 15563551.91 16614716.28 13831933.9 10660369.3 12366083.82 11690767.71 12138571.05 9947912.951 7943091.644 12086924.19 11599725.16 8916348.798 8143814.871 11328272.19 10031578.2 13686491.18 11058122.51 11826396.57 14471639.27 14519527.57 14009378.96 15058621.82 11577350.62 10342857.07 12042140.72 11998644.11 12640377.21 13040962.06 9606103.537 11591860.69 11026541.62 12103811.98 12378710.6 13726161.58 13191476.59 12611370.05 13882569.77 11649489.49 10952010.51 12785826.43 15603558.54 16444599.62 11947117.98 11654313.7 8546219.976 10182765.23 14261386.07 12977515.15 15737965.93 15219482.02 15203155.12 10779497.03 12497793.71 12141623.02 12008644.68 12249576.49 14712583.26 15420591.55 15186841.56 14816623.06 13835411.15 14941307.47 11246185.88 13014655.34 8603214.611 12180517.26 11989833.09 10637133.15 15070217.8 16037668.53 10801630.1 9569980.841 10287204.96 11558262.21 11953702.46 10973038.15 10669697.73 10666896.68 10639753.72 10735357.04 10735363.71 7261250.752 10857129.65 10798148.65 13719200.65 10222271.67 12701051.07 9771741.031 12444726.56 13957466.26 12687126.32 12003489.16 9392178.011 10240734.53 12036045.46 12785513.4 15385702.14 15260097.69 11568322.15 11138971.52 10767237.6 14275683 12302289.81 12436526.17 12187705.42 11555270.13 8933012.011 12259282.61 11678881.83 10841887.33 12327164.26 11278141.69 12503104.94 11626026.3 11881316.17 13403727.83 16450362.58 16562447.6 12359977.24 12156626.41 7539396.287 9414342.83 13794036.5 15052453.72 9431508.291 7688914.985 11652441.21 10473530.05 10363857.61 12396116.71 10739617.53 13490946.42 11726169.95 11745682.08 12954217.63 12989533.51 14985221.1 13841223.36 12878015.23 13168864.34 10672245.39 10723031.44 12008490.65 11416911.8 14594648.37 13684499.55 12050992.39 11999713.52 12814412.84 13738603.93 12428809.23 15175092.46 11779188.23 12036445.09 11368138.36 11780813.98 13492347.72 10760858.57 12110741.55 16513108.82 12545114.86 11270311.56 11419219.06 13553864.72 14534041.21 10443507.05 9818833.51 13244128.49 13220006.62 11273762.24 11512960.29 10532465.24 11168489.41 12999143.82 7776797.13 10996804.61 17115083.1 11549197.06 11932879.53 12589261.8 11574815.56 12716101.2 13239623.64 11786833.42 11130062.03 10077591.24 11521337.1 113.9883_26.8 - - - - - 113.9883 26.8 4 113.9908_113.7 0 0 0 0 0 0 0 0 0 248482.1446 296598.4469 0 0 316260.0799 0 0 0 0 299061.4999 0 0 309206.7624 0 0 254708.3932 110673.2841 95194.1082 352866.791 198937.3278 0 91512.17146 0 0 109074.6877 397490.9048 0 0 0 0 0 0 0 0 0 0 254885.3907 0 143969.7748 0 0 14632.59563 125940.706 0 0 0 0 0 0 0 0 0 0 0 0 0 0 56330.58018 326774.2537 0 0 0 0 0 171835.9181 0 285385.2478 0 0 0 0 0 0 314647.0026 0 0 0 0 0 0 207838.0323 0 0 361064.031 0 505568.1814 129378.6555 0 0 0 0 0 0 307820.6349 0 255789.1909 0 0 0 0 0 0 0 0 167513.7853 0 0 247779.9713 0 166029.0394 236569.0296 0 0 0 0 105759.7854 345200.6327 0 51343.06554 0 0 0 0 72363.92255 0 529361.722 187165.6477 173330.6478 0 370956.7335 0 407341.926 308301.4757 0 305745.4851 605165.1164 0 0 0 0 0 279503.5338 0 0 0 132745.4096 89502.90998 0 0 119116.7258 0 96738.834 200538.1756 389979.986 670428.5192 276716.1856 184158.6541 0 0 0 0 241491.9235 377372.2016 0 293208.6614 0 0 407416.03 0 146153.8894 387943.5116 0 111124.3499 190413.3585 278957.6512 166021.5579 0 303931.5914 0 0 0 0 113.9908_113.7 - - - - - 113.9908 113.7 4 114.019_172.5 477650.0214 336627.5101 340582.4634 247174.0278 733332.7242 364950.5152 254109.7745 195300.4112 226370.4322 243297.1739 578141.2909 219423.7516 371201.0699 300737.7152 410656.1021 169873.5919 281902.2244 318506.1081 206302.2726 387293.7101 636304.7723 729845.1958 288772.8883 652006.3948 735038.2848 1141712.756 623661.0013 464631.894 616526.3614 983740.4638 780902.1531 221260.1287 790742.1559 327556.2657 245196.0305 345615.7089 821746.8338 461182.5042 483592.3439 578116.2991 690792.3755 216634.0413 364176.8106 789701.3513 914756.1815 715441.3248 242683.5731 479124.0173 373354.5305 481195.6315 393095.08 490964.4488 826750.3162 591809.087 538959.4222 303787.2008 401367.749 406455.3601 477469.5571 540971.5281 432336.124 565903.5854 303754.1101 1624026.461 567860.1118 605145.5932 444434.7819 362952.3656 364197.9244 313538.9909 299105.0308 597082.7126 339585.5294 341520.852 335760.183 162189.9495 642247.9514 683450.662 601878.933 410192.3576 330311.1446 455367.877 503831.2602 398161.1661 729067.9258 344739.6431 610728.2794 375577.583 503457.3034 201196.7885 147818.3155 510585.9346 381845.8565 455973.1472 413680.0506 588255.5339 394292.4485 337476.9325 431310.6796 305787.7458 159587.7076 347941.9248 690567.3328 511002.7472 342201.5666 476587.2174 407262.5392 382822.5861 373895.8903 638032.2215 780860.7566 532646.7741 352648.813 650036.9112 283400.2557 357505.608 847598.7245 185607.2866 614355.8127 378309.9697 393729.827 922666.5628 653632.8076 323736.8725 695060.8022 397033.3816 552218.2571 218166.4933 960520.1431 300743.217 972271.2521 509074.9732 358620.5694 744575.3607 813369.9944 364068.8193 378925.4751 484656.5021 539670.4469 531575.9442 498794.9127 103244.4487 530069.8708 407500.2419 401475.4811 695503.2839 341180.0155 307407.1852 936139.6915 403258.4035 608805.2736 519390.5228 427120.0263 221010.2244 294220.5293 611378.4014 327958.0323 473805.3425 506947.6586 435432.2927 373120.0538 581097.2069 689879.7267 318061.4165 529307.8741 847727.9268 336209.2441 378988.5976 610098.5574 481648.3712 268418.7888 372041.0374 391745.183 381197.7014 586670.2691 551101.3181 642551.9925 445296.6532 932372.3498 472915.2499 530201.0386 311012.4825 552318.9555 762504.8283 454294.3447 1243803.371 131448.7887 479725.7252 161346.1837 384896.3086 572030.0129 114.019_172.5 C01596 Maleamate;Maleamic acid M-H Unique NA 114.019 172.5 3 114.0554_285.3 720083.2851 2020764.344 1417412.958 1727245.889 1714174.308 1118643.064 807988.068 669432.3194 577925.4895 493107.2087 382044.2614 524992.0411 594144.9766 581879.6709 506715.1365 536561.0981 621411.2088 449345.5462 832672.8165 597305.665 930522.5774 579555.8343 548697.8309 522494.017 521882.2304 531354.0199 689131.7968 491652.0539 633665.4869 566284.5018 505491.3128 619083.8634 377402.6033 404862.8228 293451.7511 550870.2872 583740.8454 506687.066 335203.1145 435881.4797 412729.8317 504260.4714 397749.7074 416701.5571 1001668.519 542948.1399 598850.7958 630062.688 1302959.495 1564647.57 1174152.075 1115138.853 1244805.332 1151418.724 1008441.984 865531.241 983226.1398 824947.9109 845843.505 532183.876 717725.021 797654.1442 1296886.94 697729.5604 604487.4429 267302.502 227299.0844 545756.1712 615151.9749 417047.2309 190853.2443 255284.0598 490039.6635 228590.5124 690433.9879 346949.284 375354.0615 242959.4551 347058.2373 391534.9866 394104.5652 431616.507 367658.6032 522950.1852 571466.0153 1007568.796 329480.4455 404432.8651 598598.8904 996434.4765 205518.9772 289985.0858 648784.556 286390.0189 1419466.381 1698342.586 696112.8347 969870.1288 1628056.029 1412814.279 538334.818 601618.3752 873714.4129 493104.6529 1195713.792 438570.8072 691143.7627 662898.2638 718061.8119 1052403.436 758218.6053 724128.1761 634312.5411 330211.6272 321771.0004 390316.6864 262073.441 908548.3369 265599.8515 329696.1016 365220.853 690234.9614 1070562.163 477122.9742 480476.0051 702669.0857 715265.441 360510.3866 787109.9528 785010.1758 186598.7216 420243.6984 628131.6157 948081.9631 779325.1699 290459.2582 469832.5731 143071.9823 554573.2984 329599.2243 783707.3299 673362.5497 828501.9317 813310.2643 1281504.406 716993.4769 1034369.027 1948917.303 623796.2503 576533.211 509239.9507 816352.0652 612967.7975 392062.4889 590654.7174 835291.5435 408285.3256 524218.4132 347824.9254 548302.7718 635809.7465 609177.7015 417168.0438 1161670.045 485505.2898 1134227.801 585365.2427 431918.2204 561584.2175 379402.2481 359948.439 469359.8581 586560.1092 772435.9095 402911.3734 746447.4657 466034.9781 623258.3443 1035493.954 441953.3699 309536.9404 449633.7562 151581.1734 1324867.743 411239.2901 649731.65 740899.4504 235733.0133 1038546.541 867632.7005 1634791.193 114.0554_285.3 C00148;C00763;C16435;C18170 L-Proline;2-Pyrrolidinecarboxylic acid;D-Proline;Proline;3-Acetamidopropanal M-H;M-H;M-H;M-H Multiple InChIKey=ONIBWKKTOPOVIA-BYPYZUCNSA-N;InChIKey=ONIBWKKTOPOVIA-SCSAIBSYSA-N;NA;InChIKey=ARJPPNFIEQKVBB-UHFFFAOYSA-N 114.0554 285.3 3;3;3;3 114.1027_43.7 0 0 0 0 0 0 0 0 629853.264 474127.873 0 0 0 0 0 461189.1066 0 0 0 0 0 432843.755 340677.5222 0 0 0 504729.5972 0 0 0 702233.7646 0 342307.868 0 0 477443.3014 533302.2079 469049.1087 540935.7617 0 458344.0093 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 520887.6592 0 0 223632.7502 514792.7892 873733.5685 477432.0078 0 507372.4779 0 515688.8894 446406.0337 0 421529.7062 0 0 0 174189.082 559164.9856 496079.9954 0 0 514739.5555 0 0 0 366202.9455 0 0 765383.7535 0 533875.5185 664814.5416 0 0 0 0 0 0 0 0 0 0 0 0 592139.085 0 370504.0124 589383.1498 685998.7695 614622.3786 0 285339.1526 0 0 611465.4202 0 540756.8916 444617.224 0 0 418034.6248 0 0 0 240056.7931 1270828.949 0 449173.7495 462831.0926 473718.3557 173527.4687 0 584386.9897 499310.8214 641376.6264 556215.9718 0 774147.0277 0 633358.4567 301796.0121 528149.3193 0 0 0 0 0 0 0 0 0 0 0 0 410664.0545 0 0 1117215.878 0 398710.9761 0 722312.3444 0 429836.1706 0 253914.6295 460405.3417 0 0 0 0 651124.9478 0 363688.6276 0 0 0 0 0 1535239.295 663398.809 1769256.732 362488.9 492702.4625 528493.9769 492604.802 848402.0664 0 0 0 0 0 0 114.1027_43.7 - - - - - 114.1027 43.7 4 114.2136_257.1 2539218.748 3013951.928 1984204.024 3157672.941 796223.4367 1370393.915 780305.3597 1856824.281 1596963.397 2156690.115 1814279.171 1777103.426 1735754.964 1420950.921 1293347.371 1699275.062 984195.379 1667750.365 1996551.223 1639540.958 2084374.3 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2488763.505 1209535.557 1510615.219 2489935.164 1596849.878 1949456.007 778933.126 1340275.913 1539196.695 1893900.515 1626120.944 2223873.278 2697118.456 2631748.108 2630094.041 1071207.994 1115197.604 2441818.552 1990694.395 915589.2722 1288321.811 1406659.386 2060877.935 1246829.972 1061115.191 1749795.284 1668874.256 2627184.965 951938.2625 2020981.308 2451735.47 1578412.235 1690993.916 2530449.6 2851662.476 1062943.102 763415.7864 2241882.605 2792813.479 1335686.235 2207580.727 2976162.789 1977820.219 722604.1474 793826.355 1721072.883 2233535.654 1352179.506 1788952.93 1715002.385 1502778.94 3120923.647 1290645.79 1613201.95 2402865.161 1434784.477 1893697.856 1284152.265 2059539.864 2054540.849 1874745.446 2180756.554 1455352.305 882640.0498 1011874.151 893283.4439 1327510.976 2427972.488 1486557.961 2037891.895 2572770.764 1322207.06 3058892.689 1930409.046 1707200.507 1205097.875 924217.5956 1828014.579 2056087.309 1044964.565 1074349.473 1508990.447 3494817.895 1980500.008 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7722489.668 14551353.81 2516297.716 6760446.652 4592215.568 10431954.86 6989557.099 2644410.635 5685297.66 25596020.65 7500882.397 15489159.62 4088994.453 5380676.881 10422647.19 1757930.931 7400747.53 8619379.87 4879267.03 0 3679171.446 4778846.963 12202151.75 6376669.466 3634318.386 4182605.062 5939515.625 0 3239885.53 5157840.223 13991870.21 0 0 7245512.747 5616646.819 4720793.516 5611400.217 4442139.089 4596038.235 0 12170978.24 29352609.98 11991357.03 1561263.709 2310271.011 13931287.91 15697650.54 0 2550504.642 0 9285158.593 0 0 8216276.166 6330420.691 10516187.7 9031041.405 0 5615404.026 0 11612045.2 7695978.435 4815989.567 5971223.682 11275487.96 8894515.11 0 2680396.453 2232469.229 5664734.176 0 8452823.705 0 0 9213573.395 0 9990402.427 13269367.8 7205114.616 11476553.8 5713508.887 11416071.6 6987644.344 4152129.507 0 0 8970386.562 0 12111359.38 0 0 0 3379697.269 7478676.625 14491636.76 4324904.607 0 0 0 2024569.248 0 10005452.24 0 0 0 0 8342113.372 15478895.31 0 0 0 0 12708019.41 0 4428315.095 0 0 0 0 4546680.785 0 0 16173938.76 0 9376335.281 18277642.58 12579367.86 9176064 10681147.73 9050639.735 14035862.52 11175323.35 15280626.67 0 0 0 0 4584053.449 115.0031_180.2 C00122;C01384;C02150 Fumarate;Fumaric acid;trans-Butenedioic acid;Maleic acid;Maleate;cis-Butenedioic acid;Formylpyruvate M-H;M-H;M-H Multiple InChIKey=VZCYOOQTPOCHFL-OWOJBTEDSA-N;InChIKey=VZCYOOQTPOCHFL-UPHRSURJSA-N;NA 115.0031 180.2 3;3;3 115.0394_279.9 2154008.768 1851992.178 1853574.906 1347919.082 1389324.309 813436.2162 1166177.397 1473238.305 1467336.874 1590010.854 1159110.618 1366927.325 1366927.851 2142346.872 2781984.049 2947014.786 2651997.911 1581400.271 1495254.729 1513431.896 1313212.7 1444285.286 1230566.884 779893.8667 1198942.848 947447.2888 615845.9566 2880983.924 1963551.038 1884624.815 1812646.759 1571018.391 922914.2285 1181242.235 642206.333 1230425.128 1137581.794 1121030.486 1204886.886 549627.8389 1202907.556 2437888.167 2847199.089 1608230.101 1225640.915 1143273.089 1838675.231 2357934.407 1141322.689 1958581.283 1918223.899 3158795.56 1461955.424 1641899.704 2271041.676 3099919.762 2437278.954 1772347.274 1670239.722 1136777.039 1290058.399 1162370.212 1216333.986 2123994.079 1785250.285 631355.5905 1283089.758 1193490.714 1203173.477 1142459.11 770380.3962 1061095.093 961202.2648 1128380.234 1125023.898 1677707.15 2056395.476 2343774.021 1701500.288 2026987.242 1993080.14 1506571.915 1673426.636 1056941.799 1068005.629 867946.5725 1093981.685 856491.2969 734239.6104 894111.6231 1016281.045 1206588.53 1172021.782 2047311.502 3929755.36 1625919.262 1475078.011 1905543.798 1560026.492 1772200.671 722642.5861 1182248.834 742066.5314 1297945.828 1292441.358 1134814.48 1244991.726 1283226.358 1922874.602 1681784.769 2630210.848 2392008.209 2260242.153 2577053.883 2145594.7 2193337.594 1235926.114 1149521.218 1051122.349 1014731.311 1017658.823 1367376.841 1240124.705 418364.6654 1325777.989 1369278.154 1632412.604 2558780.062 2564908.4 2419792.413 1885304.58 1050942.828 1502780.431 505679.9003 1151111.869 1291281.473 1075842.384 850041.9894 1163434.752 1277469.37 1970965.079 3060095.931 1433158.013 1571034.583 1675504.496 2133521.456 1935851.576 2757688.84 1547151.878 808923.9733 1157460.725 1175768.119 1140115.627 868495.6812 1183278.063 2218220.52 2837315.777 2519450.011 1901373.577 959467.3876 1125833.724 817144.9838 1170380.161 948828.3008 1069696.671 917666.5211 977590.3979 1215416.943 2073262.01 2187637.464 2142732.128 2303505.486 1954624.192 1114830.804 1213768.703 887572.9119 928359.8912 841783.3412 943981.3814 903879.8976 1142613.109 1301565.956 2172116.017 2268681.599 2257839.735 1998908.185 1258384.228 2748289.747 2103194.563 1080904.611 1885385.562 115.0394_279.9 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 115.0394 279.9 3;3;3;3 115.0394_28.8 19254787.52 10322846.21 14858890.34 15296979.61 4295331.583 5262323.541 653719.3484 13748583.93 7454497.277 7268872.775 9186052.678 11686710.12 4826819.986 5305383.633 11147665.33 19299031.9 16889866.79 15033579.71 11519980.16 14558218.2 9710605.444 4898633.715 10082763.47 2818379.721 4390479.786 4444386.864 3717761.892 15087999.91 10335033.68 5694939.516 6461895.358 758657.6762 7326027.144 2934757.644 4855578.572 11869037.54 13039148.98 8228679.185 4330334.841 2319999.524 3437285.8 7957273.797 6440044.882 5240630.188 3123580.878 4273427.29 16496110.68 15448861.85 13594761.48 11944276.41 19811762.28 20103685.86 6287655.565 5589563.665 2638226.849 8972774.512 13758681.07 9303098.67 9453466.952 3419508.098 8381967.959 5841030.44 5421212.85 1973923.316 2827313.302 2238575.636 8441657.85 8446654.55 12277867.72 2255658.328 1991826.289 2254369.13 5649229.85 5500007.883 2791349.21 6806637.525 10854338.63 12529496.54 14375083.9 5658536.435 9766885.722 2414998.718 20205644.9 5209192.627 7319502.448 5309809.537 14284875.08 5254066.477 8438601.118 13115003.42 13211744.29 13163579.9 7353378.494 5579680.676 17915498.7 18105989.64 11402313.59 11402577.74 17015440.26 16744471.73 4718280.65 4333083.665 7736697.837 6897812.592 14188144.11 6682795.198 12526677.6 3691958.597 7225754.26 2521153.757 8600492.973 7167950.509 6196324.187 14678581.53 3957145.7 19214473.29 13790883.6 10699403.05 3853727.055 6165613.563 5148917.395 5054049.785 12247445.63 4719655.97 18551984.69 14911161.35 1088951.058 6786453.677 14597516.24 15742352.6 3151958.505 15576145.51 10521030.14 2880635.307 1518061.062 3630826.639 8878100.639 6357363.32 2479947.679 3605611.196 4870874.437 5106159.509 16430359.14 15585091.87 10551659.13 10846754.88 16636426.6 17068939.14 3762862.356 4223419.909 12300795.34 6809299.215 8661781.194 213282.4023 0 1826617.994 1208623.815 10670391.51 13653991.24 6155669.476 221180.1354 7563223.508 9105604.269 6469118.779 11250366.34 6527491.049 9453750.865 3665006.627 3613770.469 6304678.061 14009287.7 8286501.829 7856058.08 9804943.575 6803548.005 13855501.88 13697480.28 8325885.252 11266620.71 12772402.36 8690071.27 10252323.36 5951010.824 5467727.346 10354177.61 3452839.234 3871129.393 16335120.47 18672149.97 14256395.6 20404871.79 115.0394_28.8 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 115.0394 28.8 3;3;3;3 115.0758_189.9 19433332.56 9799903.87 3819868.585 6178270.517 10852488.7 8479922.902 11526609.17 7736028.387 4206394.293 4014880.654 9844690.081 9215417.202 9482972.112 11200264.14 10374786.27 9952518.416 6779491.26 6462430.589 6006622.549 6002800.414 5965403.965 5842198.698 5819989.84 3406341.241 5414743.039 7382216.307 8775531.369 3774812.462 9589545.439 10895266.8 6521448.441 6016306.445 5893004.256 5986740.764 8535832.855 5526508.915 6004406.142 8455929.874 5692095.591 6295946.496 6494679.039 6695923.258 3521958.637 5978729.186 8143727.857 7601548.189 2338456.021 2161611.95 4495640.75 1863300.132 3920270.736 1840071.191 8997039.198 9259315.976 9910863.161 10006536.09 9703580.989 5194555.299 8617193.888 8525470.445 8527404.376 8958367.102 9631935.824 25235227.04 15585828.18 12240094.72 10762687.52 9576226.352 6461243.751 5943605.332 6073238.896 8272492.053 7973570.55 7773324.474 7669413.953 8391627.444 9144265.488 6014307.397 5661892.226 7936787.765 5528376.496 7838111.094 7598544.288 4903369.21 6081517.845 6742412.701 6856297.451 3418636.729 6703173.595 6539769.539 6414993.425 6588187.007 6479277.4 0 4730666.767 2692260.287 4146778.414 0 5254672.726 0 10433333.47 10540687.42 10520308.4 10133711.19 10046647.65 9708064.038 9857046.696 10513235.76 11696333.16 11508238.02 10675529.26 10248229.11 10271822.29 10043345.88 7951167.546 7312121.25 9867471 6351276.951 0 9088825.409 9011197.357 9018751.006 8835083.712 8853656.346 8912218.346 8552749.391 8507626.552 7106006.459 10440280.53 0 9591480.612 8706460.463 0 9280811.545 8975837.127 9037007.436 9297833.44 0 9130164.474 9358751.581 9846421.849 10149948.28 7792673.456 8048938.579 0 7216798.291 0 0 9474446.881 9455489.258 10773735.92 10422207.94 10908948.74 7610659.353 9940741.761 11033989.24 12579585.69 0 0 9968491.887 9563599.516 9684931.737 9083542.482 0 8761440.552 8953538.417 9049017.27 9564120.889 10472633.94 10248264.05 10323870.39 10667655.25 9598362.723 0 8992646.402 9099985.669 8959379.791 7917873.915 0 0 8993406.876 9282977.488 10120990.83 9946469.95 0 8832123.728 8729418.153 5918196.392 0 2395380.215 5521163.088 115.0758_189.9 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 115.0758 189.9 3;3;3;3;3;3 115.0758_285.9 10633705.21 4628602.91 5284324.934 1851361.295 2928686.265 2807087.708 2372313.124 1527900.456 2090483.007 1842980.17 1839786.494 1681767.326 2139817.816 2466055.893 2015846.57 2207131.681 1578163.798 1937992.683 1840474.303 1645698.884 1704673.788 1720318.231 1825812.072 1705846.573 1699464.979 1887748.473 1951556.241 1789593.177 2115132.487 2096650.995 1891350.785 1499326.027 1923398.806 1913459.107 1802569.971 1875092.087 1776334.797 1691657.989 1603037.1 1759846.706 1626727.958 1854734.399 1921218.361 1755515.164 1595834.89 1683720.049 2927134.934 2514592.377 1531249.785 1856801.233 4642057.57 7657066.654 2601550.922 2148389.418 2333147.859 1782074.615 2283229.571 2024048.781 2051049.798 2117833.76 1618107.258 2463819.292 2434798.965 6841754.582 4166373.315 3802174.408 3201704.065 2159212.995 1980230.91 2174576.589 1867792.382 1673254.589 2135752.104 2043382.12 1506239.794 1993165.896 2231871.482 1920945.736 1685571.537 1567591.78 1561162.288 1444549.497 1365563.645 929963.1735 1573172.064 1070910.605 1434981.26 1197304.33 1169458.855 1347536.578 1211106.469 1284747.958 1539424.355 2011394.578 4393831.776 2735642.41 2284125.488 3657366.586 5880206.629 5537105.807 2393833.24 2229146.952 1556147.837 1303821.492 1473629.288 2267429.818 2264928.443 1882843.136 2330918.238 2564887.749 1802396.645 2023061.265 2070516.834 1953760.154 1730958.88 2466719.953 1413352.805 2047675.512 2167945.248 1927905.654 1653177.74 1773693.936 2095508.722 2333976.137 2566473.841 1920194.819 2095983.755 2021036.413 2018561.373 2119966.944 1626660.38 1296361.59 1509128.542 1721401.58 1283737.446 1320842.669 1254929.396 3353222.421 2312137.551 2057644.242 2877617.286 2841395.545 4169976.571 4551262.869 1788602.808 4594031.158 5561984.466 7924097.713 3211976.587 3173592.204 2625726.982 1628204.568 1928734.138 2185907.027 2456331.117 2579005.062 2949235.154 2758522.661 1785526.86 1749766.951 3857333.022 2062789.614 3168466.303 2135465.587 1979951.854 1788482.491 2212804.173 2755642.593 3085099.189 2532928.524 2240110.929 1982710.938 1845062.294 1905948.778 2117429.552 2174650.608 2306311.19 1198575.303 2395844.745 1670267.179 2236885.253 2072028.953 2114284.807 3604068.353 1827336.769 2159728.349 1936104.633 170320.6079 1673064.251 1691177.914 2076586.685 115.0758_285.9 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 115.0758 285.9 3;3;3;3;3;3 115.0758_49.3 2072104.541 1393592.385 775540.3665 764635.3265 407994.0501 494059.2817 566085.6891 410118.4965 443268.3089 259558.839 408545.155 566795.7728 610515.8991 302412.8052 640574.4937 261465.2942 686030.1651 271143.3278 521123.7226 400666.8384 772920.2804 605385.3676 317697.9842 748102.8253 757783.4387 835602.7354 439098.0994 664089.8064 619333.8995 1794767.707 482119.1062 605508.5519 1103526.447 692038.1434 529055.5696 3115733.187 609366.286 576391.5759 380274.9908 613301.7359 365201.6761 662742.1953 812308.6387 508285.1397 648973.6028 866212.1124 1352328.206 1224082.653 2042924.2 837852.1927 756695.9387 814008.58 498142.1166 465417.0312 573979.5864 745256.3998 635348.1468 521636.4592 590532.3783 643692.9793 412297.1821 459851.7424 707476.9743 2976436.902 1174316.736 811599.5683 997153.7129 526789.3567 516012.7003 607472.9776 550279.7127 539492.4253 416832.8216 616532.0753 775420.0969 804673.9641 614197.4801 798686.9819 580273.0935 704184.9314 697864.6255 742074.8742 752489.1934 687778.9791 683386.4141 1034115.886 601324.9812 825466.28 861026.943 935012.6387 868747.4303 722651.2898 579075.1212 563262.5074 811931.7846 824497.98 868420.9723 904987.9594 728037.4576 628244.4644 0 0 590217.1325 890208.5685 1367964.763 573991.9776 972947.3329 1058572.686 419323.4573 577251.8261 1017190.956 0 563080.658 797636.6336 471833.8303 655558.7488 1071001.035 910127.5127 400896.1407 146172.8515 0 0 1217798.644 1258012.614 1013320.062 596996.4884 434151.5343 720105.1597 1157938.089 650287.2493 862142.8255 942719.6471 1957163.322 710158.3883 1142016.34 1160927.694 1070048.482 477938.6374 1596674.885 975341.4164 630342.9036 0 661261.3668 858752.442 1310470.773 1159718.714 732748.6911 726662.5878 500940.2047 252601.3342 659488.9503 457991.949 1027305.896 250770.9311 631430.6529 473838.8882 1007211.928 1953572.875 643397.9048 517160.5293 541596.3838 0 907414.2327 667535.7868 476729.2748 764773.65 398041.3878 180086.2621 281065.3367 402234.0251 496328.1986 146039.8718 499145.5374 574735.4554 555562.7323 704668.3217 655265.8325 613240.6612 867371.3412 452730.1315 2869419.748 775593.6812 476401.3473 444481.4934 533306.7548 641224.334 832643.0824 1279404.371 1078385.86 1567936.433 1679129.083 115.0758_49.3 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 115.0758 49.3 3;3;3;3;3;3 115.1418_237.4 0 0 0 0 0 0 0 0 183653.9509 177661.7697 83842.67734 97010.21696 0 0 247938.3193 0 159446.2063 132066.4343 0 0 0 0 0 0 0 0 0 0 0 0 0 0 497828.9071 0 0 0 0 0 78221.64218 0 162062.9054 0 0 0 0 237728.2258 0 0 0 0 0 0 0 0 0 0 230054.5432 158369.7334 267484.7722 223274.6203 198320.711 182082.0009 281760.4775 0 1625923.529 0 0 0 210139.168 0 174065.9396 214813.4222 178208.6966 180091.691 227570.2013 0 260257.8074 203606.6844 282221.0661 182299.1718 0 320755.1413 201112.8175 274816.089 230545.8236 177574.5407 240807.4658 191864.2161 213051.7133 177750.4364 276155.627 207784.5783 185110.9634 233862.2305 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276469.4235 187446.7212 370664.7243 255557.1373 1075461.103 0 209655.4715 200587.5497 477024.3189 244403.2202 191466.5971 160204.9272 66489.34599 481908.039 195650.4499 354490.6723 0 0 258340.2088 0 229775.7842 418311.8717 207750.5485 439617.7025 184381.4001 283924.4407 166640.1477 531684.4437 0 281210.7977 171809.6063 0 0 0 0 0 0 0 0 0 0 0 0 0 110869.8296 559408.8423 0 270848.3978 268326.5695 132308.0303 148006.9363 101533.0439 642804.7649 277421.9541 42558.10859 61928.15809 558484.4053 350299.0104 312262.6709 340922.178 123503.335 444137.6264 171263.7659 222698.1407 324935.383 199741.2421 0 1514991.323 225651.2422 0 0 281381.8266 81447.47294 424001.6469 359637.1962 564736.7471 0 0 0 0 115.1418_237.4 - - - - - 115.1418 237.4 4 115.2266_36 1983653.87 1957833.27 3167741.662 2802143.148 2954632.844 2005008.887 1578353.713 2070167.702 2427923.509 3066237.603 2719543.954 1984348.56 3024762.427 2808684.844 2691807.733 3154433.448 2358287.007 2114276.899 2298748.553 1950845.911 3223569.574 3106659.635 2414730.69 2500617.312 2907012.891 1790218.72 2522578.483 2765285.425 2307530.17 2774872.485 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636328.6153 865887.5335 860250.2071 828135.3618 702319.3732 833523.3679 876233.8787 775988.301 877180.6987 733869.8887 687318.0535 717065.1023 571593.1181 617910.5623 455096.6333 572122.2146 387850.0176 387148.9349 322059.6118 401978.8101 466613.9444 251174.9272 631297.3476 667505.3097 380427.1478 519205.3858 815348.262 741225.0108 777331.905 721860.3873 482906.8235 389236.3045 637030.0673 765602.2449 327751.2424 694409.965 593284.2392 386321.2154 322470.4409 661629.29 461590.5052 510866.1952 504856.2604 543801.7208 338688.6019 481573.4481 576173.0705 523565.386 267947.5182 500977.777 204397.7818 131246.2271 419862.7879 300035.5167 457091.5366 530195.8059 431400.7798 1016622.964 812204.6871 687436.6358 550304.001 313494.1611 320541.1255 476555.0623 645851.8575 115.9437_158.6 - - - - - 115.9437 158.6 4 116.0064_95.6 0 1990552.976 182171.3609 261851.8853 237623.163 266128.6414 447283.306 268881.6633 304728.5335 266376.1505 362033.937 296845.838 314759.2771 315123.261 256058.5658 288683.2552 342884.4739 279863.9803 258027.9902 312242.4644 262841.4868 152980.0717 262999.032 166703.8934 313599.9613 162881.3022 200610.4579 192335.9637 224150.979 202113.5483 186289.268 317896.2748 153189.9871 280566.0889 254902.7269 202764.2646 261202.3642 288482.6838 313252.9271 267685.8405 261699.7726 244750.2932 202818.4819 393070.5702 446885.5313 347803.1455 239314.9818 257146.3887 620986.949 0 140157.7648 0 705973.078 0 33292.33909 929937.5818 276081.0415 616925.3612 156825.3295 232354.9956 483749.3656 255025.5087 488371.1127 434093.2571 269255.179 871726.3115 189345.7105 212056.447 213965.9949 235596.4486 185132.8498 271065.5296 91372.05197 379988.6943 176721.6452 472600.5576 291847.3626 147686.4764 162106.3757 501355.6755 361751.8162 270164.2859 605935.027 313553.424 245707.6166 387104.5879 405603.6734 337020.8422 364316.4292 356369.1533 314709.3144 541517.2724 608032.6868 371225.1578 205780.4036 78359.66554 134528.0159 0 0 271783.5859 225073.8259 219479.6928 381543.7766 368847.3664 376442.6712 259642.8743 296909.8024 530397.7006 463627.4507 401302.7892 342215.7855 151017.5823 317251.0476 0 460842.135 236140.0354 314555.6949 681843.8737 595563.7784 0 146336.7255 256320.8129 296934.8202 412385.1718 486180.1184 795724.9266 245363.0138 0 0 0 478396.5483 501861.2286 625703.6643 347016.6772 509919.4892 592905.3206 212386.0077 0 1057715.687 338786.5772 482583.3665 1009714.098 429037.6805 219761.459 0 0 0 109558.8532 25326.92593 0 468151.769 0 0 0 0 239277.3514 444710.9032 698556.4294 84987.83499 341573.6714 407510.2259 518190.9154 784629.4945 706962.1096 0 656927.4315 552755.7735 0 0 688366.4971 682233.4956 449430.3549 261183.3342 676531.5194 690578.3373 749886.5893 593550.2185 117961.268 583731.5041 647451.75 0 678847.5069 439313.635 593138.7853 293603.3775 810207.4414 763126.0082 187006.7727 176914.457 319433.0995 171781.3379 116.0064_95.6 - - - - - 116.0064 95.6 4 116.0347_135.7 462735.0586 533343.5191 222247.2691 221956.4609 336633.037 398780.1889 406090.653 336735.238 457691.2875 482696.4504 318672.306 527577.528 489504.5814 377409.9727 244153.8854 236864.7906 361115.4267 241006.0965 272028.7268 255577.4727 365108.6961 334197.248 560325.496 317179.8626 356573.3692 454547.215 503243.4846 349547.5192 333676.3329 398529.9515 486935.0021 313024.6202 177513.2989 270176.7219 204779.8899 394455.8504 359955.2912 189416.9209 354609.8724 138580.9353 383856.684 306113.9786 231030.3558 281765.3792 214344.0395 342759.209 245625.8886 346342.7456 302431.0284 264214.6331 272788.3442 418809.0571 197339.4168 348592.7563 201201.9462 598440.5759 273003.4528 351058.5945 467124.6748 539304.2205 417958.7216 461150.1086 308366.4346 476724.4439 240724.0313 358031.2781 276647.8439 546014.3302 479544.7569 359735.3154 262367.8633 403355.5731 339130.6701 214228.6415 304654.7169 285018.9019 175778.7332 292050.4963 171305.5511 376067.7487 194332.609 228043.0584 355328.1135 550495.928 285674.3268 692193.5973 362027.7876 304780.6177 314247.4167 291356.6953 260963.7662 435599.3116 209229.6383 280032.3542 274565.4309 336917.6434 231299.9846 397497.333 259934.3771 377082.3865 213183.245 229636.8258 211596.2222 388804.8233 329682.5493 119243.81 256178.6983 419633.1019 209470.561 431782.7347 522880.0437 174708.0893 459313.8309 379649.002 274448.378 242649.4495 280814.011 265321.7932 389062.7918 239237.7289 304248.5659 361744.2619 449612.148 362078.2452 275524.623 245514.2767 348950.0515 423104.6713 397783.8501 456817.3828 340329.0851 234448.112 523796.6921 314767.1493 341444.1974 224307.8826 274639.9627 317016.9793 192610.4217 405974.5249 317505.0559 242591.3206 510599.7069 616349.288 492619.296 402253.568 470249.5655 570493.9262 257632.5933 215328.7049 285385.2294 118385.3001 278992.7859 277563.8007 307587.4778 203334.6392 399555.5742 267925.818 301658.5831 294805.379 414968.0514 397066.3516 264729.0734 286641.6909 348604.5824 382682.3952 516807.299 370588.6491 376740.2563 278733.1288 347030.2589 307070.2548 257491.0889 281627.6953 337017.9518 311388.23 362782.9043 354662.4342 197911.4659 249106.0823 386769.293 341323.0312 251058.9126 250049.5611 505162.1149 226627.7958 109877.6099 589509.5375 502520.2348 559807.2078 410375.4322 116.0347_135.7 C00441;C03214;C03508;C20250 L-Aspartate 4-semialdehyde;Aspartate beta-semialdehyde;L-Aspartic 4-semialdehyde;2-Amino-3-oxobutanoate;2-Amino-acetoacetate;L-2-Amino-3-oxobutanoic acid;L-2-Amino-3-oxobutanoate;L-2-Amino-acetoacetate;(S)-2-Amino-3-oxobutanoic acid;(Z)-2-Methylperoxyaminoacrylate M-H;M-H;M-H;M-H Multiple InChIKey=HOSWPDPVFBCLSY-VKHMYHEASA-N;NA;InChIKey=SAUCHDKDCUROAO-VKHMYHEASA-N;NA 116.0347 135.7 3;3;3;3 116.0451_191.2 462512.1973 504660.4117 416033.6416 397688.3749 484655.167 380832.6199 504632.2765 514599.0402 646408.6835 224872.752 403109.9215 387112.2906 288503.0342 270311.4079 588837.1278 204981.7032 147607.3699 332052.7687 214554.298 342842.9014 225267.7484 202319.3391 495956.9745 362628.3051 244121.6558 334074.6428 310601.3186 241341.5099 333230.3104 391736.6726 343406.9849 286835.6087 393192.8081 311462.477 317391.5608 320581.5982 528172.9046 376364.9125 355909.7801 283784.3165 237590.1472 408105.578 181107.3142 468655.3295 455585.1407 533289.3771 440897.1767 207402.1597 282450.9278 333443.2403 303496.1745 371411.0052 559439.7317 357166.3226 542522.7573 524970.1298 391093.628 133847.5396 261797.9705 462511.7196 447473.6655 167003.7772 757170.8501 302335.112 252753.2168 222860.3169 486190.1947 368990.4255 268108.6194 470951.7267 268475.6732 467994.9044 301429.5851 435151.2361 293415.2585 380225.3944 297088.0269 368985.0089 439625.3415 474717.533 452139.5821 408029.4012 333027.7558 278914.0844 275713.1968 505396.476 260977.8347 366738.3975 385740.7601 455568.6038 428402.799 273605.1864 363434.9133 276262.8216 251787.4702 115925.9466 111248.8782 170443.3936 351451.8427 389153.3582 528096.2375 616686.5405 224264.1211 291186.0136 285670.8666 370529.2181 302767.3919 363901.7265 539485.0494 187685.5178 382522.344 302144.6824 463891.0177 395620.3779 343968.7615 327915.6953 353934.0698 273905.1412 520464.0348 463355.9807 332869.5819 398347.6183 509371.9003 523670.7341 255923.6718 348324.2052 439979.5225 523144.6992 185218.1637 217638.5864 413123.5626 389472.3451 502127.1787 594134.7515 262336.679 350352.6098 541081.941 418415.6145 166537.2714 334304.0446 384840.968 248595.5831 0 432337.1435 380087.6713 399805.9964 278227.5116 246684.8938 566081.9622 405140.5363 246700.3012 559964.2495 400205.3866 470596.9007 502627.751 323516.8744 401557.2302 379950.9432 294477.0482 483828.4004 383597.4794 450463.3149 416503.5463 356375.7188 490154.6124 450115.1491 398237.2495 308754.6459 418221.9645 430809.3575 531453.075 255082.2919 300405.0706 364313.8983 438003.3826 302404.8227 390171.4093 511372.7145 414364.5279 270225.5018 262261.3099 510801.2424 427734.4935 287284.4237 245169.9726 342122.1325 355574.9375 234989.1254 294695.9524 203578.3704 350752.2414 116.0451_191.2 - - - - - 116.0451 191.2 4 116.05_30.4 1553949.917 2565240.788 1069427.468 1051811.896 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 0 0 0 0 0 2180692.023 2261174.659 2767990.941 2325410.718 1945105.907 1397962.816 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 1728197.072 1710946.908 2046408.478 2909243.411 1375550.284 700010.0604 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1285637.193 1565466.547 2535324.299 2393006.154 2190767.299 1874481.066 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1623778.454 2304012.809 2320752.864 649567.9019 116.05_30.4 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-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H Multiple InChIKey=LSBDFXRDZJMBSC-UHFFFAOYSA-N;InChIKey=FZERHIULMFGESH-UHFFFAOYSA-N;NA;NA;NA 116.05 30.4 2;2;2;2;2 116.071_261.5 2658385.381 2711562.815 2860277.538 2865850.69 1745099.953 1885566.035 2117312.632 922955.0483 2163186.001 1403310.07 2683198.298 1469241.618 1156978.469 329191.6062 2018810.914 2646875.211 1054649.928 563755.0443 1050689.8 1032325.24 1068014.112 1940457.832 430772.6926 1285292.232 42129.26993 1135092.801 1745031.148 847936.8341 1610343.275 871427.1387 815075.3455 1004164.646 269731.8789 1207098.751 1727732.453 1583163.531 1106166.729 425732.6433 1439092.006 872183.2085 1205311.729 1331254.924 1638608.948 1860660.849 963918.1586 1204176.717 1872471.633 2567385.19 2178315.557 4343366.509 3416929.892 2399597.767 3472577.486 2598313.65 449623.4073 1508919.821 3397486.841 1495962.556 1509156.732 1681716.182 625181.5188 2140445.15 1290912.284 1194945.805 1335299.925 1371898.434 932596.5453 1318324.148 1124616.682 1475036.478 578736.2078 995232.3649 891950.2434 1379169.821 701473.0265 564147.1814 1216276.828 830967.8135 1189680.512 1020883.364 1235782.435 419320.6902 963438.9683 917113.444 703987.5497 1350675.884 893412.9725 947299.7019 643900.5258 928400.3494 989242.0298 563364.242 271501.5269 1889634.348 1200076.67 1546873.916 2575928.503 4207243.882 2269325.416 2204804.205 2950782.884 2127450.225 2585456.04 1331455.567 1393735.021 845273.9678 599403.1905 1904987.381 1791977.221 1224975.527 1141175.952 1859578.595 1762417.352 887800.2291 1916882.305 1153024.884 624782.8384 729683.9536 1158374.771 1006988.117 1840434.785 842088.1495 575191.6552 916812.8659 1197566.364 1494430.122 1425369.463 1465825.501 1877780.518 1934963.035 1000778.693 1152560 625369.2253 1273444.277 651892.7473 1296269.864 415298.506 610891.9622 491287.0463 1567329.177 1027368.405 1287184.129 2483714.951 1161709.75 2508961.597 3306026.895 4352860.434 2879926.734 3260832.263 2618798.365 1282979.204 765447.1466 1020731.196 670644.9985 1434598.958 1154088.57 1040330.055 1515990.018 586890.8889 905027.251 929642.277 1107184.719 1000120.41 822016.2597 807871.9736 1024553.554 1140443.161 891636.4765 987257.3303 555172.54 489099.2603 825669.964 882999.2025 914888.0954 695222.7033 1088492.908 1011965.423 934206.3367 1231881.199 1011496.309 832159.1395 287470.4312 1111036.368 813986.5192 925608.7462 735758.7909 815666.9208 1399283.596 3784099.039 3706846.388 3084837.473 116.071_261.5 C00183;C00431;C00719;C01799;C01826;C03571;C06417;C07457;C15987;C16436 L-Valine;2-Amino-3-methylbutyric acid;5-Aminopentanoate;5-Aminopentanoic acid;5-Aminovaleric acid;Betaine;Trimethylaminoacetate;Glycine betaine;NNN-Trimethylglycine;Trimethylammonioacetate;D-Norvaline;D-2-Aminovaleric acid;D-2-Aminopentanoic acid;L-Norvaline;L-2-Aminovaleric acid;L-2-Aminopentanoic acid;(S)-2-Aminopentanoic acid;2-Amino-2-methylbutanoate;D-Valine;(R)-2-Amino-3-methylbutyric acid;Amyl nitrite;Isoamyl nitrite;4-Methylaminobutyrate;gamma-N-Methylaminobutyrate;Valine M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=KZSNJWFQEVHDMF-BYPYZUCNSA-N;InChIKey=JJMDCOVWQOJGCB-UHFFFAOYSA-N;InChIKey=KWIUHFFTVRNATP-UHFFFAOYSA-N;InChIKey=SNDPXSYFESPGGJ-SCSAIBSYSA-N;NA;NA;NA;InChIKey=OWFXIOWLTKNBAP-UHFFFAOYSA-N;NA;NA 116.071 261.5 3;3;3;3;3;3;3;3;3;3 116.0711_213.9 12986365.42 20339591.68 7908023.506 16941138.47 11540953.91 13480462.25 11841670.14 7927857.076 9891826.462 4906463.938 4478183.969 10288628.53 7762013.375 3687382.249 7206072.78 10394981.08 6753415.473 6526063.909 6998016.613 6768557.612 9926862.936 6824861.367 443861.8378 3581108.521 6149751.931 3078655.25 3229967.86 6312844.215 3347924.378 8125354.39 8516545.689 2897074.933 2762771.176 5493028.542 5428363.243 3064689.952 4934996.233 3015245.616 5458432.295 2816994.478 2919279.183 5578267.638 7892045.956 3018383.293 2962559.708 5279293.622 8743885.355 6342394.641 12671857.7 23724577.4 13041216.83 10331890.21 704057.5706 8270272.982 8584351.312 8943687.072 6082443.134 0 7175806.322 0 13242642 13465480.06 13524380.87 10254723.08 7628526.732 8668762.072 5867069.774 5619603.97 8228553.912 8164806.217 6620495.232 5700036.126 7795870.153 6218339.219 7176682.614 7000144.99 7186942.903 6062031.283 6914073.585 7181617.624 8145203.896 4807110.225 7721145.151 6295668.11 6934736.651 5958963.163 7141559.199 6283141.363 6864823.055 7048747.171 6544688.122 5703087.699 0 5692500.851 7712671.019 6930299.872 11498234.98 17832741.28 14844851.96 15780141 11568936.96 14182430.65 11886937.56 9984320.772 10679252.01 9715428.865 10316992.06 8816903.008 8538097.181 8260831.523 8837097.84 8660521.865 8329125.818 9190327.421 8869747.842 9118822.767 7280976.94 8044415.83 6203402.804 7822990.924 7437523.663 5790814.024 6449869.702 6933296.472 6287403.617 8790455.754 7355520.672 4469747.193 7654832.404 8357561.394 0 7336190.116 7719293.107 0 0 5263958.513 0 4822993.875 6128355.273 6304468.165 0 3468644.85 8448466.636 9549481.792 13607744.68 15528185.54 16142151.37 15873794.57 13550710.7 10081099.01 12567843.29 6426551.337 11704720.71 9975271.421 10011937.92 8397567.239 5363009.985 5987931.461 0 9038160.996 5452834.975 9050108.184 1517040.732 5277074.379 7171868.719 8327393.158 3866116.507 7116901.573 5190401.925 6315400.651 5352242.101 3152764.632 4875597.067 0 4143799.954 6307711.707 8685540.183 7609322.329 4533451.775 7899564.057 6110363.477 4649360.241 4237137.357 6770070.648 4525121.602 4612912.221 7851460.923 9123965.053 11006382.5 13369790.15 16565832.63 116.0711_213.9 C00183;C00431;C00719;C01799;C01826;C03571;C06417;C07457;C15987;C16436 L-Valine;2-Amino-3-methylbutyric acid;5-Aminopentanoate;5-Aminopentanoic acid;5-Aminovaleric acid;Betaine;Trimethylaminoacetate;Glycine betaine;NNN-Trimethylglycine;Trimethylammonioacetate;D-Norvaline;D-2-Aminovaleric acid;D-2-Aminopentanoic acid;L-Norvaline;L-2-Aminovaleric acid;L-2-Aminopentanoic acid;(S)-2-Aminopentanoic acid;2-Amino-2-methylbutanoate;D-Valine;(R)-2-Amino-3-methylbutyric acid;Amyl nitrite;Isoamyl nitrite;4-Methylaminobutyrate;gamma-N-Methylaminobutyrate;Valine M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=KZSNJWFQEVHDMF-BYPYZUCNSA-N;InChIKey=JJMDCOVWQOJGCB-UHFFFAOYSA-N;InChIKey=KWIUHFFTVRNATP-UHFFFAOYSA-N;InChIKey=SNDPXSYFESPGGJ-SCSAIBSYSA-N;NA;NA;NA;InChIKey=OWFXIOWLTKNBAP-UHFFFAOYSA-N;NA;NA 116.0711 213.9 3;3;3;3;3;3;3;3;3;3 116.5608_247.7 0 1249032.903 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 644621.4128 0 294164.1159 145027.8408 1027242.84 0 0 0 0 0 140525.9101 1048301.788 0 0 0 99096.38012 367016.5236 1860192.188 343182.6828 1094673.341 0 0 206446.3581 597809.768 503665.4421 0 0 0 0 0 206098.887 0 0 0 0 951389.8377 438846.3202 0 115980.0914 0 0 1483472.786 0 0 0 0 1056886.327 241124.0327 0 0 0 544474.0615 239354.3072 1457759.135 0 0 0 0 355115.03 2249408.792 0 2016786.367 1162448.442 0 616012.2638 0 0 0 0 0 0 0 0 0 550090.3156 0 0 0 0 0 0 542702.8072 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 670959.1582 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1131507.226 0 0 0 0 0 0 851905.5171 0 0 0 0 0 0 0 0 0 0 0 0 0 332286.2852 0 0 0 0 116.5608_247.7 C05204 (S)-Tetrahydroprotoberberine;(S)-781314-Tetrahydroprotoberberine M-2H Unique NA 116.5608 247.7 4 116.607_44 0 0 0 1092083.822 1266438.904 0 0 496195.6002 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1945789.679 0 0 1390970.159 207006.3168 1734219.165 1494971.026 0 739632.9944 0 1673490.091 0 0 1090663.011 0 0 1722674.248 0 0 0 0 0 0 0 0 0 0 0 1583603.788 0 0 0 0 0 0 930636.3113 1546445.535 320092.5472 771624.9919 1120233.651 0 730770.414 1196381.059 0 0 0 1327811.19 0 1369010.813 0 0 0 0 0 1566778.53 0 0 0 0 1789670.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3089296.768 0 0 0 0 0 0 0 0 0 116.607_44 - - - - - 116.607 44 4 117.0469_83.8 815264.3463 675445.6588 598056.3627 416165.2789 636026.9703 477762.6881 184072.1197 217019.2815 542346.7641 316167.9858 333076.6552 131402.3285 381507.6545 243264.9175 157698.6141 40744.493 107734.0108 400893.1734 254464.2954 1052635.86 482176.6778 410801.4012 664893.9317 561675.8211 575186.8144 500318.3748 643589.5396 1507553.298 3147676.795 0 135482.5289 641780.2688 653506.0707 1441038.724 725750.694 580915.2033 699793.1796 646180.9734 618558.6641 681761.085 449576.5904 216681.3406 66741.44769 0 174306.7071 297009.1448 266117.8593 260176.9082 553689.7877 416812.7427 3572164.394 3729958.465 780026.8503 863849.0945 90438.58755 43999.77693 55699.75945 201452.9116 213952.9792 300093.3077 289437.7605 325391.1321 385890.5366 917625.6221 0 47666.47303 106018.6222 124473.9174 195666.3505 790596.6226 189192.8696 256715.0026 517269.5481 525372.0311 179682.6694 344209.7092 81986.51787 54563.06204 41190.82967 0 0 58082.35508 44256.02038 212726.9029 238222.9467 410006.9742 90388.85254 417274.053 591047.4813 616036.8045 611201.6959 494825.3603 603954.7993 388564.6947 2169678.003 2709167.426 227271.1518 165022.8862 345560.714 322050.452 338454.5254 338187.4165 177422.6643 255097.3147 281368.3084 273260.7212 258622.7367 351985.619 321173.5137 217306.5991 154693.7219 128916.9316 165698.9731 144073.2841 143743.0356 1068611.569 225270.2385 246634.7948 246422.2509 246564.6397 360030.8461 366858.4931 341547.3245 363274.8683 279327.8353 270355.7818 255979.1898 238155.6456 228280.1507 178560.7354 208533.838 274212.2318 377802.1638 389029.0531 425951.9245 360249.1063 388927.4582 521723.7239 469931.6161 693869.9664 307605.5238 2271459.681 3235039 4203202.304 3092324.627 2968007.768 2111164.482 3929062.578 3129950.338 2213519.353 278681.4205 265517.4802 262905.567 282038.1334 278935.731 217181.9762 211577.3814 195601.3804 193111.5084 227882.3123 283441.258 276527.4522 277164.6233 272387.1188 295644.4438 289603.7553 264874.7302 279930.4246 265151.3568 205609.9175 186415.5169 179074.9157 202015.8636 264284.5159 268254.9215 375285.2479 253025.115 249799.5092 651401.6203 257598.5202 239102.6599 251942.087 226054.252 193636.634 161921.0433 177606.0051 219618.1501 213203.6669 249928.989 264742.4608 268852.1096 117.0469_83.8 C02009 Benzimidazole M-H Unique NA 117.0469 83.8 3 117.0551_32.3 26535782.64 12771195.43 6091490.149 4975839.733 15086643.52 13111933.67 65653794.72 276220324.3 408134145.5 82892324.4 178641446.4 379486194.2 589924504.1 38382683.01 289616153.5 359315492 393228171.4 233250096.8 142884657.4 269075867.9 258485785.1 15497939.51 351514550.8 369105648.7 19178435.3 17723226.58 562745499.4 623066914.4 317067417.5 556540472 262071202.9 206950693.8 347946784.4 419081498.7 170121132.4 446599342.9 399528813.8 196737962.3 175362079.3 467163643.3 148491064.6 374192204.6 134881029.2 87363627.81 15109171.22 12867303.23 2314182.633 3526324.032 14981523.17 34837246.65 26965759.9 26189678.2 30522756.92 31845523.64 111215565.4 175472194.1 173935123.4 215867408.1 181214794.6 535999379.2 369962648.6 118691331.2 177226871.8 74759723.49 161681370.2 99376434.58 259642953.7 433412724.4 513785099.3 563161285.4 217534000.2 116473535.9 31124889.2 29833585.78 136910202.8 364829651.3 504592502.2 565981496.4 121842721.4 419285886.8 235844606.4 195476332.3 201818472 633822585.7 281794614.8 662304227 251876412.6 95589216.18 52306520.72 218726046.6 383664298.8 168911053.9 46342156.88 45751242.17 24132580.06 24154408.8 30875709.85 48587362.77 44346489.08 44594622.12 45035345.25 44378488.92 155568019.6 406597646.8 699596921.4 43013597.28 241304119.4 64423134.41 77673720.93 284863547.8 224844407 163741718.2 144141027.6 236994313.5 374038403.5 192148248.9 170932289.3 219020196.4 200393716.5 200585034.3 46180725.15 44244003.92 276363181 332263974.3 381916918.7 318962464.1 200472404.7 308741240 524939248.2 511378432.7 209684942.8 509973925 676484525.5 168269977.9 798966808 160120443 176798563.9 253240973.9 86231569.93 134152842.3 53531045.6 54831609.74 43967517.06 41559060.84 47291014.63 17231620.71 11871521.37 11081798.89 14539255.14 14553794.76 263392250.3 128583464 289944151.3 178487696.2 406169935.3 159616411 132118899.7 722464276.9 380243380.8 384318932.6 62951631.75 317545460.8 180035578.7 359305469.6 259759003.9 392121365.7 88112652.13 13629344.92 13506076.64 185519415 312846272.5 470771656.6 236386100.8 236705738.9 281911713.4 339907338.1 249659746.1 288820130.1 440070130.3 102932517.2 661894003.3 253508379.5 247568613.4 366696925.3 401583302.1 27126794.96 22300125.34 11336455.35 8673138.426 18350412.3 45903282.59 117.0551_32.3 C02804 5-Hydroxypentanoate M-H Unique NA 117.0551 32.3 2 117.0704_49.7 983487.8324 422092.4648 687488.2951 608500.0847 32812.54262 1248667.467 354627.0156 0 1017057.125 364345.8025 0 988474.8055 559080.0616 1706193.74 0 1784142.913 851322.5592 222855.9813 522364.1636 0 251019.8448 2740531.555 244355.9358 0 0 1834243.045 239971.4149 118809.5195 3341635.735 808507.9992 1448884.813 0 2061248.748 0 448673.1493 1780491.4 262555.0528 236341.2783 330092.4769 0 1037288.047 0 0 0 0 0 582562.3045 627779.097 187450.5149 159711.5012 669328.4775 640931.1126 0 0 0 0 0 1020813.511 1518844.694 0 198633.1291 200741.0703 0 460724.02 0 290198.5931 0 91983.27421 387564.756 0 461025.4762 1044134.702 0 0 394688.7092 2671738.428 1016915.493 0 1428395.454 1192989.065 0 0 0 1456213.071 0 1215674.205 1848989.558 593846.0384 681162.4824 612060.8121 1501119.263 114240.1988 1392838.264 0 590369.4798 611093.3855 177816.5667 497094.2727 696890.1215 574276.0285 2118093.222 61285.89995 713599.4081 0 2075072.072 626746.1272 394708.1798 563432.3799 246617.6376 4283393.594 698998.5715 1955243.027 841100.1383 814956.9643 460489.0095 449100.1327 0 498145.9038 2609793.009 0 245347.614 173232.8992 791926.5113 337413.3636 343835.9444 2026110.311 251598.3257 976841.2113 1666496.995 209104.9995 628687.0593 859505.3558 899150.375 673095.8804 466507.9407 1036274.768 511004.7881 664912.4367 254851.6211 507741.117 0 0 582141.506 516629.776 595770.2031 73668.39756 824499.7875 709236.5034 0 969127.0916 111363.5843 0 745642.7539 0 0 1167078.239 0 502831.1791 1400851.701 1332753.955 1170036.325 971278.5601 1385621.249 874621.9536 401855.5908 1646267.89 257198.1418 0 0 2164655.109 130056.5637 480466.1171 964117.695 0 42091.40376 0 1678891.445 1731414.018 1005260.093 97435.19605 2241669.902 774637.2562 606871.3338 62508.96139 947587.1237 0 931920.5434 625087.1005 686857.3413 135585.4731 1141432.734 117.0704_49.7 C14395;C19549 alpha-Methylstyrene;1-Methyl-1-phenylethylene;2-Phenylpropene;Vinyl toluene M-H;M-H Multiple InChIKey=XYLMUPLGERFSHI-UHFFFAOYSA-N;NA 117.0704 49.7 3;3 117.0744_65.8 583370.0912 1234656.573 1420440.199 984953.1924 147754.2071 493073.7471 0 0 238366.4534 210133.3439 564742.5417 1132081.226 317492.216 0 346676.8449 0 334718.7005 138436.1428 268274.0158 334239.4138 215995.7401 103703.1134 0 207139.2322 474351.2553 257171.114 0 154879.2586 207519.3824 789882.5779 404582.8303 222103.1177 0 429250.8404 240881.8503 226679.7904 182370.1793 288062.4151 0 212447.9895 113903.6828 209531.6618 46656.5648 417230.3544 324012.7258 223577.2006 584334.3839 677311.9879 1786779.909 1158719.941 469508.0092 432871.4623 233658.3711 263552.8513 270471.5699 183135.3654 108939.2729 264904.2813 301074.3978 260091.4615 258181.9392 232935.81 237486.6978 1520077.084 100714.0849 98815.00511 166349.9599 100391.6735 132833.3919 198753.8244 232539.5761 129331.3925 222227.6339 273740.6441 224954.5697 149633.5909 272343.0931 0 208480.6981 224748.911 258265.479 134048.7798 186929.754 0 248590.8177 196955.6885 458112.5153 251005.0595 176201.5632 308623.7257 194899.5366 202394.1866 187132.222 118718.0689 415426.4407 1178198.924 1237069.527 1512246.685 625522.5046 463672.1632 148014.833 182047.6745 237268.1564 178007.0529 320113.0105 123805.5779 187587.1461 0 224551.5346 608281.6911 375808.0558 185251.2879 259591.2704 71993.06988 632647.4776 0 170292.292 908807.0335 198849.641 471745.3313 86231.21392 108399.0389 0 38480.44676 160370.5629 237569.1066 150064.6487 345929.0416 213066.3552 323700.188 195933.0018 203353.6451 0 270714.6263 66017.85713 154623.004 102812.0488 0 91191.7679 352324.0007 549897.6604 79449.27447 556370.4193 362683.645 1530510.232 1229791.144 1206574.605 535733.3458 657148.4873 0 160172.0251 117240.4957 257967.6992 309619.5871 50073.54991 184489.8763 138323.5554 140563.1598 153900.8246 160998.6833 71374.83039 159309.1572 105971.2101 0 685676.2863 269127.2003 123485.8873 144766.1739 141585.3116 199060.7873 128342.4082 0 50242.2714 72072.82888 301249.576 273176.516 139622.6723 242836.1167 136554.8688 129673.4975 0 121366.468 109557.8899 145780.2362 342159.9143 119873.9762 89218.09078 488362.6693 250527.3897 1833789.033 1015652.759 117.0744_65.8 - - - - - 117.0744 65.8 4 117.0782_31.7 0 0 0 0 916050.0463 0 350061.3351 2683247.587 4629490.746 477678.3631 1300731.004 3702510.366 7278457.403 797930.3616 2357175.406 3342141.337 3972604.37 2263868.395 950806.8134 2445261.314 2160672.898 0 3393485.786 3505937.326 0 0 6719737.701 7145276.272 3067427.36 6930539.123 2322571.848 1835528.75 2775866.255 4025032.841 1447037.763 4664554.662 3855139.81 1568222.944 1625898.857 5055595.911 1075056.464 3748850.576 996769.4884 490302.6608 1394839.617 491590.6692 0 0 1700487.162 0 0 0 0 0 626048.2901 1177287.061 1094442.875 1823606.812 1183383.661 5318066.57 3601346.773 994910.8693 1116337.793 2334334.567 1057565.6 721787.1489 2055402.674 3894003.392 5335122.959 5708918.742 1861660.253 868365.3553 0 0 928215.9579 3327009.897 5225145.049 6387984.876 839808.8718 4027536.328 2002218.92 1408627.604 1392605.589 6845048.899 2574639.248 7726456.985 2186114.748 745915.0657 2802564.462 1631122.903 3501337.432 1163573.784 0 2329764.429 0 0 2033732.552 2616944.836 1893340.566 0 0 0 1401277.579 4232070.759 8094444.998 877935.418 2041658.733 1100853.999 1179448.464 2331476.577 2039386.779 1471759.125 1181032.604 2122597.677 3969569.966 1735782.7 1408802.145 2003726.091 1778114.197 1728040.819 1218438.644 624118.2918 2386339.82 3079547.972 3285239.672 2945588.364 1831573.695 2902992.252 5166781.606 5221802.251 1743282.039 5026928.74 7808439.758 1430775.139 9666382.909 1488305.024 1572160.772 2373941.564 1845042.628 1127649.836 964579.4734 0 0 0 1099060.559 0 0 2071750.261 0 315969.9931 2221186.713 840290.8131 2625114.875 1375336.935 3557050.932 1099044.699 904149.048 9202192.369 3405795.13 3415812.484 1370894.272 2425414.607 963030.2833 2732380.659 1702633.348 3472029.399 835286.8019 0 0 1615438.122 2441646.58 4252955.214 1870486.516 1725581.373 2131299.173 3086880.644 1881512.628 2337846.13 6383531.448 2617801.131 9202248.847 2080703.605 2201101.42 3375218.063 3393841.786 0 2379309.095 0 0 0 2968144.284 117.0782_31.7 - - - - - 117.0782 31.7 4 117.2917_68.8 218181.3754 402783.252 1285444.684 0 0 837598.8599 0 0 0 0 0 0 85659.48641 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1185268.148 0 0 0 0 0 0 0 0 0 0 0 0 0 850513.0564 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291858.7848 100054.1931 0 0 79707.47599 0 0 0 0 0 242965.4858 526474.8413 0 0 83162.95241 237347.7024 808462.4079 956349.2631 0 0 0 0 1144647.752 1166225.089 175216.0194 0 0 0 1455089.546 120701.4787 92456.99127 134016.3117 134184.0928 458475.176 122233.2686 0 0 181323.1368 99649.2458 0 559641.2602 914169.7801 0 289045.4725 0 124440.1913 53367.43151 207357.2657 1626978.894 0 27447.25627 101292.3171 0 118870.2024 0 0 0 0 436941.9324 0 0 0 784654.9896 440162.9859 211838.109 50449.49109 0 106559.7655 0 0 977004.8609 1280600.53 76667.08758 0 114719.2846 166534.4462 0 126174.0973 1160529.359 89499.91567 373933.2445 1074550.462 0 479781.6346 0 342142.4388 128475.8828 68162.80034 209352.5584 0 51693.46314 144876.6216 65792.57566 0 168104.2506 0 0 0 0 0 0 498511.3754 0 470194.2572 0 0 0 0 0 0 0 0 1579198.705 0 0 117.2917_68.8 - - - - - 117.2917 68.8 4 117.2967_244.7 0 1639486.165 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 632779.9852 0 0 0 0 0 0 0 0 0 0 0 0 0 673321.9485 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1372726.036 3631426.29 0 0 1514246.9 2681001.455 274857.1595 0 0 916741.9752 0 274096.8228 0 0 0 24302.76372 0 0 0 1407262.78 0 0 0 0 0 0 0 0 0 399042.2619 52748.8528 0 0 0 2316395.846 0 0 0 800976.5921 103469.9626 860954.8369 0 608677.9339 1377489.89 0 1994254.087 0 0 0 0 0 0 0 1390775.857 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1492092.235 0 0 0 0 0 0 2251824.199 0 117.2967_244.7 - - - - - 117.2967 244.7 4 117.9047_155.1 1321400.003 724651.196 819116.7333 760928.2153 1314231.401 1076808.779 2278399.128 748207.3443 1012482.364 916924.0831 826185.457 1183234.257 882467.2731 908035.9225 944888.7879 973101.902 1027637.646 1259143.236 741981.1528 1045397.492 869377.006 385031.202 738812.0684 655002.3875 677658.8566 342316.6503 536586.336 551753.9739 819808.418 553492.8387 867328.981 407193.1695 409138.4843 850693.0256 793636.1212 595276.0487 626839.2127 454047.5323 744275.2703 876542.0043 886325.7253 783936.5761 792504.2502 736802.9137 767820.3495 712334.9876 554985.3536 542130.3674 478511.8546 662077.9456 592846.8405 578828.0628 1136631.014 1204299.542 1318720.678 1556413.911 820197.2656 946244.2793 890529.3165 469015.3862 1403303.176 1335564.943 1116368.077 932689.5253 658626.4704 939745.5557 931942.577 931561.9272 684188.7772 1002329.641 867317.8809 700146.6819 722620.395 969331.6791 628032.6843 710446.0944 758876.7736 828460.851 683684.775 979099.7537 548189.1728 403494.4205 556206.3952 769123.9065 714505.7892 635898.8769 1030275.28 242583.0993 975831.4278 676030.7759 747372.8813 1003748.364 826259.3012 616648.0441 462981.3697 448489.6842 347305.1831 422748.622 395754.1793 436280.977 844992.055 861287.5823 791406.0899 1215021.158 406702.0767 731290.541 609070.0243 1018551.606 898809.5369 885472.9556 688189.8461 887305.187 73609.63779 934770.1751 340778.3015 872031.9887 1004474.984 668614.4986 1066686.571 1138590.992 1316066.019 698027.6817 1033963.308 560461.8717 673954.4113 1178240.869 1160380.37 764400.6806 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26803424.53 16065143.18 17130337.66 22725227.32 25854079.57 22791344.7 19881682.72 27945447.06 29963309.98 42041895.24 43374400.1 43536733.82 21518439.06 21197447.73 12458419.79 10957014.86 6643962.708 6646926.088 29741227.49 26459096.06 23232198.34 19053138.19 17151734.01 17633840.55 25312865.06 29679569.42 22897828.52 20170104.08 14579161.64 16642731.9 39345360.71 29467369.46 26601616.2 25786789.14 19992074.85 24968293.53 17116697.41 25001056.02 24420932.78 28873341.65 18783915.03 25321296.11 18718245.24 10807017.01 32521277.5 28804026.75 26067365.3 19209037.69 29787569.17 22301817.03 26746743.58 26338704.81 23336605.09 22261312.33 29548438.27 33210141.43 31850072.06 5717905.723 6427793.716 9010539.342 10467010.02 118.0406_25.5 C07054 Isoniazid M-H2O-H Unique InChIKey=QRXWMOHMRWLFEY-UHFFFAOYSA-N 118.0406 25.5 2 118.0504_113.9 0 1105502.308 685880.9348 667937.7091 0 0 267213.5585 908855.5544 387107.849 556081.7795 1127461.789 405674.2179 0 920651.6575 0 3836135.673 2776339.071 595063.7338 984015.1859 1250328.975 564484.5049 243693.1614 812319.1596 266717.145 0 0 415151.2868 388652.9409 1105344.195 372749.7578 134804.6752 295767.7716 859074.5792 428600.3284 649567.6184 99478.99944 2479860.817 758145.5968 552007.8114 0 197396.788 491795.9034 1239406.15 177992.9125 0 0 681132.4934 703148.3574 972422.8078 1867188.813 1410474.441 1635802.221 1200536.467 1187840.102 805668.2376 214326.3768 1249539.515 486101.0923 1462652.806 0 1587207.481 896497.2736 2297732.258 1302047.714 683308.3695 947469.108 576490.3495 1114426.47 714244.1105 0 507443.443 670451.379 829489.0443 815143.1002 810259.3484 0 0 291756.4645 736732.5019 0 738968.1804 408186.6757 1194966.481 441688.7468 1916424.829 0 686242.1355 519443.764 319639.0944 1472447.285 640915.9002 618062.5251 0 0 1040009.848 1007497.279 1386250.232 776780.4259 659628.4138 632103.7795 433532.7719 642794.8841 416323.2075 224656.9428 1638157.871 462044.1359 436807.7685 290064.9023 524598.3313 398173.1623 543777.6762 617344.8786 421697.7967 1112151.586 476521.0766 517357.4959 742512.657 454446.9742 483141.2314 645507.2739 428663.7667 472950.1925 649839.6874 698963.7164 2562472.904 502226.7647 596489.5384 501454.987 2107390.016 4213938.873 524562.068 791402.157 642066.202 452847.7101 0 272856.6518 442152.4011 568063.0516 482822.2194 443697.533 451099.3196 449653.5176 583025.3424 603200.0887 646609.363 689802.2422 543883.8981 540853.2758 280609.9566 271824.7895 656404.6361 147924.3377 363781.5651 0 463573.235 445028.2407 0 2558245.343 282179.4155 189355.2421 301612.6814 1617202.826 579522.6435 783761.0389 2567235.528 937987.1403 1084496.15 341133.9465 324853.2388 569605.7464 1897794.963 690311.8926 504024.1059 1062535.712 2802126.527 318291.8506 768604.6209 797598.2765 1564168.59 929018.0361 1175394.564 205642.1499 519277.2459 223646.4931 532192.1112 306723.033 412198.153 531733.7151 513911.6557 495205.8715 0 118.0504_113.9 C00188;C00263;C00820;C02115;C03678;C05519;C11108;C12317 L-Threonine;2-Amino-3-hydroxybutyric acid;L-Homoserine;2-Amino-4-hydroxybutyric acid;D-Threonine;D-2-Amino-3-hydroxybutyric acid;2-Methylserine;4-Amino-3-hydroxybutanoate;4-Amino-3-hydroxybutanoic acid;gamma-Amino-beta-hydroxybutyric acid;GABOB;L-Allothreonine;L-allo-Threonine;(-)-erythro-(2R3R)-Dihydroxybutylamide;DBA;D-Allothreonine;D-allo-Threonine M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=AYFVYJQAPQTCCC-GBXIJSLDSA-N;InChIKey=UKAUYVFTDYCKQA-VKHMYHEASA-N;NA;NA;NA;InChIKey=AYFVYJQAPQTCCC-HRFVKAFMSA-N;NA;NA 118.0504 113.9 3;3;3;3;3;3;3;3 118.0585_31.1 470305.0263 422595.3214 312978.4138 0 830396.5673 0 3482869.331 13637594.89 19864269.51 4051569.241 8010401.491 18115902.09 28711674.11 1949970.733 14012519.74 16987206.2 18198895.58 11148193.07 7086040.893 13341239.23 12374168.66 145102.3951 16819295.72 18004572.28 428974.1778 162236.2802 28838444.98 31409384.98 15866395.74 28259768.68 12344019.32 10070196.82 15657204.68 19385220.75 8573206.982 21823611.66 19588825.54 8984037.743 8597698.566 22445599.42 7317598.108 17611362.69 6631067.352 4220939.583 0 0 0 489184.9944 1370679.552 1394054.105 877774.0262 1560085.621 1404093.569 1986280.831 4748153.938 9604495.653 7812366.533 10318932.55 8416744.167 25451955.76 18566601.01 5810395.989 9242700.502 2837267.023 8647409.712 4043797.334 12893825.49 19412109.13 25296162.15 26832295.75 10912797.07 4541923.323 1435665.8 1256092.828 6105829.084 16568425.02 24725370.4 28313065.09 6266259.619 20293495.45 11994227.9 10382268.52 9285216.023 31603641.13 14488391.49 33087564.37 12637945.11 3540951.934 2529462.933 10509374.09 18337329.89 8119573.653 1994482.02 1731937.389 650911.8163 0 972802.8832 2222619.84 1698625.638 2013166.203 1777271.732 2344548.478 7877633.156 19842446.84 35614623.15 1578875.741 11605861.54 2538508.691 2916194.576 13022202.13 10083094.79 7851413.929 6957030.418 11471805.96 18137935.29 9782974.958 8285329.301 10380909.82 9675961.423 9671083.282 2672610.632 1977133.597 13507334.58 15849621.59 17398444.19 15020992.63 9818817.334 14821294.71 26388113.12 24647892.05 10119051.36 24081712.87 33483257.92 8284773.026 39630864.21 7404666.938 8848997.895 12801382.46 3186646.734 6221291.058 1833090.515 2198767.887 2144989.342 2459451.044 2241163.727 1749347.109 0 0 786452.0212 791253.2029 12140439.57 6688134.675 14142560.8 8422667.909 18976930.69 8703282.712 6491833.306 37195062.61 18775481.35 19164738.32 1885803.708 15455578.86 8104334.962 16240264.38 11816381.73 19632961.82 3509346.861 870528.0861 1231982.598 9324427.845 15698410.41 21405432.48 12838700.66 11320220.14 12853624.15 13995546.26 13270052.85 13779701.06 21299441.16 3989699.682 32272254.94 13151768.08 11747043.34 18458018.76 19819755.77 516035.0387 555005.5868 0 0 814854.0015 1739727.338 118.0585_31.1 C02804 5-Hydroxypentanoate M_[-0] Unique NA 118.0585 31.1 2 118.7551_236.9 0 0 0 0 0 0 0 321391.4919 132484.0166 114095.3125 325472.2743 135282.2976 394289.1521 305334.8655 155174.5873 123194.1441 99382.1579 142406.3034 130490.988 310810.0168 0 0 198582.4051 0 0 0 356063.562 0 377922.8131 0 258611.4893 205948.614 0 231538.995 134191.6325 0 287913.3834 0 126780.1817 213695.4909 337099.6145 0 384217.6201 0 306163.3574 75632.11421 0 0 0 0 0 0 0 0 0 0 1518423.846 141587.4573 380566.0426 208912.5327 297095.164 283464.8519 888365.8541 0 0 616488.6181 0 0 498579.7653 399916.6139 160358.7034 125873.1451 83333.3954 230090.7041 207968.7038 506452.8598 149459.6279 385915.3304 144620.8301 97585.53512 0 179056.9563 220951.7794 150731.9258 84556.26133 82249.12402 154975.691 122200.3895 205319.6999 123258.7899 116200.6313 459414.331 167584.0994 172006.1895 0 0 0 0 0 0 0 0 0 0 0 659899.3878 487585.813 325576.8484 658170.8987 91432.22868 331372.0918 187194.177 241031.8059 208105.2399 268700.4896 211942.5669 735131.9754 199770.0515 164657.4951 0 446345.0387 344190.9294 226452.6708 177709.144 923069.6295 307175.2754 138632.0265 146719.5145 286692.6124 201179.7785 110697.3694 295311.3704 558495.1477 163343.8705 248503.4266 286454.3868 326877.6142 159725.1426 259272.306 240926.9055 264981.5987 122965.3103 0 0 0 0 0 0 0 0 0 0 0 143316.289 280651.8934 217538.1722 241567.9266 121684.9656 626628.9981 169668.3739 213630.7133 112495.5484 250136.6371 305035.1008 76879.0277 187267.4478 183605.2419 453631.7897 474944.2841 244623.4917 374205.1308 264002.4539 488389.9246 177698.2489 234578.574 430848.4981 291000.8528 669534.5851 1172436.164 339311.7461 142628.4983 75604.79359 313696.1418 253296.0741 308890.2631 463602.0495 468670.854 0 0 0 0 118.7551_236.9 - - - - - 118.7551 236.9 4 118.8991_18.6 87410.67409 89721.31062 96774.77579 409240.1495 165972.5863 204951.9494 236275.472 136823.2878 290739.9357 135107.7334 143997.7683 180802.9074 125498.8998 148984.7886 126367.3469 107840.1154 123723.3779 131533.4591 116099.4119 146293.5481 117270.9376 138332.738 119239.5978 133320.056 168837.5162 109242.0564 195178.0704 112301.4753 141352.1787 247071.4985 135162.8386 225748.7587 112979.2152 124673.4023 118467.0445 149693.8629 111236.3783 130240.9181 120349.2651 130056.964 121255.2594 189987.1068 172810.2227 129160.424 149532.5991 153781.3719 0 121477.5711 96760.72937 172423.7211 148543.8396 147402.916 149976.9313 143313.8952 143884.8906 122848.7796 125878.7908 136769.861 124172.4751 119864.9284 131735.7627 122107.5529 132591.4554 161566.8038 149278.6626 148087.31 127874.3396 125385.1732 295176.5261 132247.7909 126699.2631 350640.1912 141823.1703 276265.9055 123431.2483 127190.4793 203526.4276 132473.254 135933.1126 126089.5788 159623.5517 138161.0619 123663.1151 121341.5119 134331.9241 294236.5182 134635.5656 124838.4585 152067.2014 265499.1735 134103.2591 127300.1424 134926.9333 127344.4346 128158.7701 124858.2032 208210.9913 163512.5522 172888.0966 168295.471 175287.0002 152757.4987 165335.9237 134590.7822 346120.0174 221707.8324 132405.4349 202164.8635 154317.5305 311595.5325 179597.6756 123615.1933 228552.338 125479.508 120575.6205 125137.0733 132327.7358 125242.2231 157769.7929 134561.0052 153088.767 167136.9625 138820.0362 143547.1232 93947.13895 145150.4246 127257.2835 124005.0849 87439.01952 102029.7134 130211.7129 117176.8635 143361.948 133280.5974 157821.4372 126240.6807 137053.8923 135772.0886 128888.0355 138049.5582 143632.7319 99929.50953 118592.198 146962.6297 188123.1817 223546.9664 158030.7342 140976.0329 183299.3762 144200.3103 207022.8214 185447.6036 136875.4249 155957.1941 158893.234 131282.1777 174984.1928 138709.4124 165388.8141 127546.1542 157976.5168 139208.4341 112226.9639 143766.5709 118650.6229 116708.2005 117620.4917 147031.2347 136778.0548 144842.6209 130779.2834 135587.4843 125006.7868 126255.4474 121877.6665 198174.3155 152095.0321 149733.8077 315810.372 135910.5759 115996.1818 129668.9325 162646.4079 117325.0621 136996.5842 126532.6202 114265.0967 86184.89368 150152.6097 363581.1839 136938.4941 118.8991_18.6 - - - - - 118.8991 18.6 4 118.8991_87.3 392530.2212 211094.1496 132337.6866 148741.719 192808.3022 253513.8767 370959.237 242648.0998 308434.8748 248755.1016 300311.4283 259937.9444 177772.6481 276738.1484 291986.6804 243881.4197 167364.5694 263376.1476 270954.6438 143686.4584 214011.8416 235350.6539 178368.8349 195604.2273 307865.4854 295749.024 234825.8552 220988.3629 309962.5364 298208.5891 239016.3128 214332.3376 232891.3032 189859.954 213499.0481 276989.4001 224150.0177 244904.4341 224286.3625 245398.791 236489.8616 237478.5754 259717.3489 230825.7658 290502.9665 222537.6767 1086487.85 129456.0101 132194.6961 326637.2423 0 123144.3297 247124.1556 170139.4959 201701.5015 210737.8222 356844.8179 272217.1008 217303.9658 209710.6339 221952.123 322959.4441 256030.2426 407220.8495 207903.938 201204.7193 349770.0527 275491.4114 393090.9726 233075.497 268789.8248 203099.5005 198323.9511 240360.5304 370139.0685 205725.0108 414409.7468 306640.458 281236.8463 313554.207 413548.5472 320660.7019 328810.013 250790.1143 401885.2955 428864.971 127398.2342 306775.901 300335.2552 345044.2289 218023.3291 122312.4919 242165.3319 445135.8891 209274.7064 210271.8225 191235.9257 233288.8201 192305.5791 133457.2722 244366.6348 328735.8865 175533.3757 249096.6802 288163.817 226020.2961 156675.6565 175497.8757 319072.6816 301720.7938 250825.3981 241675.8205 429179.024 242819.4615 136796.5242 315445.3848 40967.04582 163393.7049 292488.0832 234351.1256 346828.3324 322569.6617 198092.9868 80141.13217 272849.3628 253532.839 300340.336 334921.4341 90246.515 430772.4822 381463.3547 349620.7039 430837.6405 304647.9756 261705.0416 240530.8314 218784.576 211109.8235 207143.2541 161586.3477 412480.9664 76485.07584 176602.4217 204469.9651 250052.9348 162088.8079 391647.1903 234852.0603 309211.1258 288909.7465 81193.69444 137130.4071 402186.9676 200524.0328 268612.2171 413589.6198 242029.1285 202611.1984 331618.4394 384751.4106 446991.4886 392419.1095 456100.0392 202448.5372 223976.6136 255633.9642 307671.1373 241488.2076 165385.827 306653.3012 214985.0059 192015.1152 65842.17493 267127.572 216781.4987 272000.673 224725.433 226357.8208 385893.1677 284941.3887 357304.0035 221584.3377 233422.0367 186887.4348 305473.7663 279688.5842 252257.0582 0 0 132833.8393 200104.386 118.8991_87.3 - - - - - 118.8991 87.3 4 118.9176_286.2 11302103.5 18888180.28 9042513.311 11919324.78 10720687.78 5252288.676 27112040.58 20598060.76 25210646.07 31032566.28 23943230.46 25946731.78 15575063.24 13659627.61 7376536.601 9751936.97 18228804.17 11808463.59 8230701.04 4763032.835 6615746.05 10945865.2 10939533.49 11114081.11 16209241.69 3906993.423 9045814.608 7348866.02 7054350.287 7835980.251 9612259.004 6212316.534 4569839.343 4085076.636 6259418.312 4249854.14 7671348.538 7235233.301 7779856.357 9115947.855 6979470.572 6845192.459 3784083.406 4040163.589 5512748.168 6237801.156 7414083.539 5435920.676 1701897.45 0 4917928.143 5463448.803 13493301.64 6171999.072 23856261.83 30600666.1 16137239.6 17649215.4 10291295.5 15154481.95 15129006.65 12987442.95 10872062.44 12925100.9 9061138.934 5123991.5 10257259.16 6043093.867 9710827.17 9740189.315 7896236.221 9495680.074 28320002.88 37262912.84 6942643.444 6457736.136 7808434.131 11524818.44 5213639.362 6442184.324 6889376.286 7090968.86 8610450.729 6516089.991 6476525.429 5663464.206 11589861.74 5996573.469 7056385.227 5824403.793 8321997.645 4621165.64 6740544.906 8417013.103 10528841.77 12510712.23 7302375.955 8136747.111 8089566.075 0 0 9762559.184 5433940.867 10040735.04 7443289.245 11898129.38 11794154.64 18760913.47 11044152.3 12304602.56 13799470.49 17827738.74 8785840.985 8530259.89 13801682.29 8918995.265 13536272.69 16591039.76 10923864.97 10811572.61 23148859.94 20317262.38 9134538.067 17625190.83 10518055.99 11648480.54 10282502.39 8618191.269 3243506.184 5958605.843 10380954.29 8001611.332 10098724.76 8844221.217 5429692.493 15060093.2 11416636.27 11111007.02 8098240.279 10114570.07 16582479.04 21074651.13 0 0 0 4844558.626 6573200.42 3795970.702 2817311.437 0 0 12524630.2 11184467.93 9760804.077 10486120.94 10280978.79 8519510.317 14809014.77 6937626.298 9206703.694 10120361.45 8581963.024 10201088.47 9812050.048 11458301.42 8204183.356 13976105.05 27552030.91 17925345.09 11036510.46 8622224.712 7431624.666 12010401.94 10724250.25 7463968.816 9234888.757 12416146.43 12436006.68 16849995.91 8498937.335 9994738.88 9788308.501 12506974.56 8184860.978 6514967.67 23443663.19 20571022.38 0 26306730.79 23026137.01 0 118.9176_286.2 - - - - - 118.9176 286.2 4 118.9235_55.7 690002.0513 272556.6187 567523.9284 508592.7639 710533.5182 570795.2197 1076246.345 926687.8435 732372.8688 719596.0259 745006.8526 587534.5927 783240.6348 788954.9966 818651.5946 482209.049 524618.0677 913810.1855 447724.4126 778209.8264 704360.7416 619153.9107 810952.5771 513117.6885 474829.2039 532898.2413 784241.1002 375054.3671 456158.0692 429460.607 742128.8757 612380.7645 474513.1961 306163.7571 632687.0928 482559.4154 529648.6501 542367.1739 835404.9823 930525.1459 755378.148 719967.6403 466756.7637 545810.7098 483980.7725 632119.2733 458629.169 420404.4285 366397.8323 269879.5401 164531.3666 268864.526 1101748.666 1158247.743 608688.0871 961759.6775 697949.094 642293.3519 423524.8085 757956.2267 900162.2556 783274.628 344011.716 1074142.855 683922.0749 736675.1559 758142.6914 557203.2946 985622.2303 641054.9087 793824.2585 634510.5728 1019622.055 991450.8265 715818.7645 472917.6916 709126.8449 938929.3889 704570.3706 653120.6258 746341.4749 706723.0658 523486.3153 428500.2124 770743.9812 608168.3955 582895.9943 443884.5083 643881.4506 377579.195 736943.216 650541.6082 445635.5241 382323.5031 262803.1911 240069.8313 307007.0984 594457.2989 315488.4302 143635.9893 1153412.252 1276865.081 507837.2056 1112600.992 662711.7012 531826.958 599794.5571 753668.73 749143.0406 456362.0793 493956.809 597457.5328 441807.8237 351435.7855 895711.6257 751860.1435 808593.9415 752253.8094 455323.5651 687062.0693 1098770.171 1250761.945 523557.77 706445.3428 359653.5619 492472.85 722781.0102 658155.8994 494158.0487 499481.7195 426076.6097 620112.4199 398995.9186 682376.6368 414064.6575 575693.5352 779769.6629 656974.9016 448850.8451 448084.4451 402409.2814 425615.007 350449.4173 462857.9345 474036.6516 510657.063 368997.5351 469909.4464 816073.6175 921406.864 517853.1269 959262.5958 833105.2709 805508.1744 601807.7162 524188.4162 612837.5004 411225.3537 573070.5674 500480.712 589651.0329 583925.6884 490742.0898 437055.935 285193.4437 549959.9607 626140.0479 930081.2946 848189.628 604418.4879 359722.9481 726818.2592 936402.8189 579586.9437 385921.5151 688649.9077 533856.6837 522550.069 1304948.355 633414.7256 523929.6332 890231.1596 618423.9708 400740.3597 720612.3614 564401.6428 491010.9672 456528.897 451487.2168 484703.5139 550272.2745 118.9235_55.7 C02271 Dichloromethane;Methylene chloride;Methylene dichloride M+Cl Unique InChIKey=YMWUJEATGCHHMB-UHFFFAOYSA-N 118.9235 55.7 4 118.9236_170.3 785186.3665 482506.8455 403235.6438 472093.3261 549325.6932 535559.3815 654178.7044 767103.7407 673030.4531 568655.9078 575428.3316 513173.8566 531046.0797 568234.3964 476191.4709 471247.2438 492763.8574 409575.7301 369145.2355 357970.3597 407819.3151 341520.8257 352916.4596 445500.9248 240558.1455 275069.8297 317150.1259 310474.1955 343599.9052 200246.2671 435224.3789 415963.3571 268928.1432 235391.9835 334754.7564 319822.2867 428720.2538 432932.3079 486598.1652 321487.3861 220975.8712 276357.1927 414786.3731 317189.9 298645.0474 408399.6875 298333.9151 390842.8331 118884.4537 346843.0707 173502.6826 400648.0068 541132.8049 508247.853 637860.8764 587715.4337 290919.7821 570801.1982 603162.6492 403070.0041 470519.9806 232124.0418 468459.9938 428703.6449 453150.994 221023.1013 504617.7215 541319.7183 299401.7858 360605.2005 439089.5161 441515.0942 392376.9073 366555.6369 467411.5597 280432.9346 499436.7813 454379.8962 499697.0995 439632.711 571688.5 533221.2094 478471.68 504682.5325 340560.7017 306299.6801 176662.3077 463446.2731 395443.0757 418311.6864 469516.3054 310705.753 179326.7196 302888.3305 333830.7431 357352.1186 330257.545 401679.1539 341230.9134 208210.9623 348922.3435 278270.9314 403172.67 494560.1917 495697.6849 472128.078 321569.9931 550857.2049 362927.3948 369221.4349 437848.4117 434936.1443 444280.8557 364825.887 432705.6607 604901.4832 578602.5156 497547.669 516127.6148 450066.6731 402700.0496 379781.5196 438572.9184 196302.8859 349630.384 514494.3596 554531.8064 292140.694 505501.2208 219386.9666 518171.1863 344727.5035 201750.4815 397203.5008 366621.1326 493201.9643 421276.4352 408459.6103 452278.0204 515822.7701 441477.1753 266522.1752 321178.8129 396360.1716 358056.5563 512403.9643 486175.423 435298.6016 401813.9011 309506.6768 422174.6191 461161.7913 413796.9694 554270.9391 394591.5023 503276.6502 612596.3074 341979.9547 403529.2035 352396.636 513893.1187 386489.0224 300311.3796 491098.4195 295966.471 483256.3104 418679.2685 316687.4534 353045.4818 462681.9312 344930.9778 587573.8887 437136.4586 557127.1558 504372.2424 446290.5959 561707.4617 253138.0204 484461.0456 42619.22224 108823.6972 405680.6154 382003.9853 420594.358 361677.4902 330165.2256 299311.0563 347581.8576 340833.0283 374592.8986 560919.8748 118.9236_170.3 C02271 Dichloromethane;Methylene chloride;Methylene dichloride M+Cl Unique InChIKey=YMWUJEATGCHHMB-UHFFFAOYSA-N 118.9236 170.3 4 118.9262_280.5 14448059.85 15153707.83 11912133.5 5605636.941 6801211.433 12341676.3 13811511.26 25281342.79 26232977.32 22800129.74 21935780.96 20253231.76 19576331.33 12731162.03 9503148.628 15755860.67 9216003.542 22263951.51 15347635.7 4779751.646 5574737.049 10230126.74 10525641.85 6974279.85 12577608.49 15493241.71 12099141.96 4653311.648 7726097.613 13808143.65 4893067.403 3083194.407 8056499.227 8119310.525 10921528.39 12865199.36 11905908.6 8213501.5 9416899.024 16427855.88 16015495.16 7743385.445 9275408.411 10153030.43 16438863.39 8934301.834 9705819.212 9529073.95 2855148.969 4239878.472 2404425.104 3669251.112 2837381.864 6146736.113 4746606.801 9432093.359 7143576.053 12298671.41 15149096.91 14763659.74 14702580.59 18229218.93 15386966.45 16709529.26 13219342.67 14958032.19 20466798.05 13977260.17 15441577.55 15352866.16 17667536.44 14459258.91 7549497.942 17923630 15079702.89 9380004.327 15173524.41 15350653.9 15089322.98 14296431.41 18563947.87 20140759.8 13632261.19 3579750.577 14855511.2 14794695.81 15663419.37 16633147.39 11267044.76 15650335.3 20426383.81 18053365.12 21178884.83 5087010.12 4956595.244 5711866.114 2756130.868 6500141.363 6109410.742 7821271.38 6424246.938 3368556.078 7035913.031 16821111.77 12688924.62 10092348.64 11278208.66 18850263.77 7056829.863 9359201.213 10237076.95 5639962.056 21240633.61 20323260.1 20726168.16 10189032.01 10830135.46 10693669.03 12076328.93 13903981.4 7482304.099 24641969.88 14939633.05 13539208.28 19608521.47 7511168.851 17685975.56 16760663.14 10536848.94 9297547.547 11780635.21 17156130.71 10829089.04 5862141.506 9435328.448 8158342.98 12139394.62 6053720.374 13250279.98 12988695.39 6859399.594 15036545.14 10430398.61 10068082.29 6652506.499 5306541.211 5287383.531 6453104.612 3189086.687 3945111.746 5842850.77 9809925.395 9402227.081 11156815.99 10170826.36 14422011.45 18883392.62 6985123.588 10867664.04 9461155.502 10620752.8 10512512.97 19676697.98 16903247.79 9911115.395 15796705.04 17953069.59 8419600.807 16935504.7 17170894.88 9572317.902 8738891.534 10706877.74 17868880.17 15788306.88 11940652.31 20888800.81 28899217.13 13490160.62 13991940.86 9632338.057 9640562.659 15249483.26 11306569.24 12092329.28 11730248.43 17820582.57 11526552.36 13431519.1 13196694.47 6945036.424 118.9262_280.5 - - - - - 118.9262 280.5 4 118.9263_174.4 34361760.73 32342907.36 21040730.99 28222634.62 32924989.83 31836177.84 22146462.02 48814644.29 27945278.01 34187955.73 33947846.88 23932183.33 32795824.23 32718782.23 35173214.19 27799773.6 13534600 24584184.56 20813817.19 21063797.68 20168224.61 5307990.795 26639164.51 12102409.69 19978792.91 19682758.44 25864114 18182561.77 5679715.855 6020110.317 19716885.8 18824461.97 23829465.8 25402959.06 20113456.43 15261841.79 19344139.02 17816167.04 12397038.09 14201664.19 20545784.96 10895558.15 17778108.01 24906866.02 18192658.68 23966578.55 17271999.92 23152310.74 22885815.9 30062868.97 24801631.65 24987761.97 39608128.85 41258755.1 40232527.38 42617078.51 33349501.29 34518369.43 38088335.22 21553526.56 34970840.69 33973574.79 30799171.27 16317711.75 15048231.3 27930042.74 26613108.26 25230814.39 17728024.97 24998144.56 28311136.39 24950187.51 27378737.55 25486069.61 12699240.68 24861555.92 26542540.51 18582418.45 25464294.46 24476334.03 10342547.63 17890580.2 25726656.27 25299134.5 18000620.45 17075050.05 25773009.55 25952158.94 27578846.98 24661901.5 17920108.62 25855170.91 0 10676110.17 11524652.17 15270927.42 25093438.41 10588371.16 15218888.31 8454499.584 22330052.25 3169801.608 20028511.59 32956214.66 29195783.37 28671891.94 28980299.77 30104473.9 18874031.38 26383490.54 21148217.2 24230991.02 24035104.91 26105563.8 10094065.58 27432645.85 19345668.04 14311805.8 19628260.08 31073266.7 30453105.48 29323119.03 28285093 19432195.35 19673668.21 31176632.26 22688655 31787276.61 32896977.24 22847074.88 31830118.25 30003286.63 30640386.77 11740654.36 28956625.59 30530708.17 31092707.16 30065629.67 33307421.33 35061161.78 19136965.36 29336419.71 17857082.85 31886370.04 17737825.49 24284850.09 0 0 22242784.22 20646360.78 34896400.94 36312056.88 32222698.37 29795541.74 29973800.53 27768647.03 16931392.67 22870630.09 28984213.68 27028169.2 29144414.19 30896407.28 27394820.2 29994960.74 28570434.89 29322191.57 29376603.92 26457473.06 26284366.18 26906827.39 26925746.53 29507913.48 26316894.34 26101433.5 29226326.44 29664082.44 23603772.2 27227379.51 44084705.19 24526118.6 25120208.21 27234425.91 26349836.49 26920681.18 27741662.76 24059507.55 24597450.4 25258114.26 6310920.067 17777798.24 0 118.9263_174.4 - - - - - 118.9263 174.4 4 118.9301_26.8 5793666.198 29806247.2 18708258.66 18202813.8 2974826.45 3480180.281 2804933.148 3246068.793 2719851.702 3310420.025 2660667.531 2948610.916 2416332.208 3302137.602 3492971.891 2327410.652 2395761.998 1918587.52 3687269.56 1933379.361 3320877.739 2939855.482 4139782.683 2410749.205 3864707.233 2735139.312 2104277.506 3546460.321 2928656.915 2623326.605 3896343.665 2577889.519 2359683.251 2415137.601 2891658.406 2590527.776 2852934.858 2588637.832 2550300.466 2841978.574 2930136.169 3615161.435 3233833.523 3076532.613 3039846.41 3757424.37 17619511.85 19921499.85 26453561.26 24737993.59 21422052.54 23868663.64 2971456.464 2500438.823 3210902.505 2372759.511 2887193.906 3861372.105 3550438.371 2568053.508 2821324.44 3274403.91 2877575.148 3304867.629 2873458.853 2866325.429 2838339.807 3375194.656 2440791.131 2266760.84 3466007.29 3883773.565 2704716.979 3819845.277 2769738.405 3095737.285 2463568.226 2448796.412 2740985.236 2575982.516 3122420.85 3550221.311 2478570.665 3668166.703 2112053.38 2916149.664 2991838.064 3081383.612 3366351.284 2888865.567 2940914.06 3039950.542 3116403.173 3170994.882 21315680.04 19470173.74 24564761.29 24987283.48 19120841.75 19619243.25 3701290.005 3217791.641 2782028.764 2460602.703 2361419.665 3248805.268 3089460.88 3359780.044 3285496.584 2523840.653 3043337.981 2889009.715 2740496.003 3118787.63 3509325.09 3021478.862 1732703.372 2864945.041 2713933.641 3012123.575 3134977.761 4016068.616 1831161.599 3101316.197 3425476.53 2274048.776 3743838.372 2540912.872 2573091.016 2307605.266 3478053.797 2663010.791 3005861.955 2693312.658 3162400.795 3137944.937 3644647.637 3131093.361 3092432.405 2862016.683 2994675.231 2234415.047 22387954.36 21638756.42 26988078.04 27622247.58 18185245.2 18664196.25 2896669.727 2506123.997 3475425.606 2045731.069 3088862.702 3425302.893 1953234.915 2980519.018 2969718.728 2810213.224 3538649.259 2262833.01 2265819.862 3980939.992 2258639.868 2838565.678 2615699.637 2459448.336 2948454.654 2048887.243 3044135.499 2717158.484 2797270.556 3259171.347 3070344.863 2864393.977 3513118.255 3121951.913 2716558.19 2880849.287 3246356.296 2426737.695 2698273.839 2954025.191 3571046.208 3086517.85 2873121.045 2091581.148 3141178.055 18975249.09 20718296.41 25914887.06 4232257.229 118.9301_26.8 C01485 Chloric acid;Chlorate M+Cl Unique InChIKey=XTEGARKTQYYJKE-UHFFFAOYSA-M 118.9301 26.8 4 118.9321_177 8711586.263 6322394.904 5757407.016 5812439.662 5125971.484 11749751.99 14894129.76 12095877.01 10574607.72 6362072.882 8861330.858 8698848.94 8806742.522 6242733.551 6913801.994 7743382.993 5809276.738 8932627.205 7978486.764 7845152.205 7054134.167 5833454.508 7091238.012 7053698.871 5211070.33 4963607.005 6910205.894 6771467.775 6590180.365 5439051.889 7149539.622 6979389.648 6516598.05 5233952.549 7266864.979 5634954.335 7095298.038 6716250.883 7321224.533 7118297.168 7325927.165 6431068.149 4592463.315 6641042.172 4515890.923 6006736.918 4061719.624 4239381.508 4376946.554 5019656.73 4382838.052 6232474.338 8863780.335 12223398.07 8243469.607 11852810.39 9272046.294 9615796.825 9345277.275 8841963.051 10275347.1 9565246.757 8621335.728 7189074.162 4688043.957 7770370.182 7021150.369 7295782.28 7147705.646 6962157.545 7578339.245 7041019.978 7421151.129 7105870.11 6960939.824 6918802.578 7471714.803 4952198.361 4856133.741 6779975.186 7267928.772 7129018.043 7255889.996 6891693.989 5268568.526 6845140.292 6961801.413 5055624.753 7531525.337 7281723.039 5551938.439 7162373.407 2606336.486 6541840.564 2105912.82 420991.0523 5793217.367 5360792.073 650805.7103 5002718.173 5409561.52 3855365.992 8197528.392 5461691.039 8479492.8 8110779.631 8269572.726 5646012.323 7944269.053 6770469.936 2357454.136 6579848.586 6543227.607 7195149.256 8141606.088 7493419.257 8163012.452 7656583.326 8205615.604 8445757.191 7970370.786 7868837.893 5442511.78 5601813.206 7937142.021 8012171.683 8748187.849 8928768.555 8941624.338 8561191.327 8356090.732 8511988.424 8481075.759 9045595.769 7855370.664 8378081.973 5919799.223 8712136.884 8762244.228 9283619.312 7271845.111 7401842.099 7376114.554 7524673.782 7525548.497 5256421.175 4936294.531 4709051.33 8868830.494 9037656.832 0 12060121.73 11156481.48 8478113.584 7924924.415 7282796.312 6578796.149 0 7505461.33 7483923.152 8185872.433 8468955.102 6934959.609 7987554.645 7464343.491 7507476.069 7752545.863 7137503.446 6984825.88 6785895.131 6865711.515 7810895.935 7048497.297 6599026.606 7886934.367 7905920.936 5870256.694 7251441.461 12071818.72 6512638.013 6561483.809 6959670.388 6459357.339 6956273.316 7379712.615 5994759.195 6117556.398 7439679.635 7640780.266 7977020.172 8246639.684 118.9321_177 - - - - - 118.9321 177 4 118.9321_241.3 5458697.526 2680994.728 1127365.307 1657689.159 1743944.846 1154664.493 3293505.257 2746253.175 3844294.654 4485282.198 2427389.397 3746953.981 3234321.16 2193431.983 4305054.846 1046262.424 3999591.548 4042950.973 4015102.558 3211893.948 2948557.737 1205417.627 3358668.712 2889689.215 2457280.127 2240498.622 3568236.61 2798707.228 1748779.844 2093767.209 2426481.879 1954094.167 813141.1252 2615446.208 1765346.278 1887436.032 2382695.63 3069503.132 1986014.461 3087527.907 1442499.238 2485365.064 1974750.65 2743256.643 3070286.333 3239696.461 2997481.171 1482455.548 411816.216 1337084.342 818319.3586 1733520.203 766476.1138 744338.3048 2585431.957 3533013.431 3564273.747 2054308.606 3206654.305 2922593.553 5127871.584 4525582.371 2381198.568 3579550.015 2162679.059 2015008.47 2576376.905 2635693.542 2582152.708 2405276.333 3094210.045 3300896.599 5712933.048 3489208.65 1440944.726 910815.9296 2034906.668 3141487.63 3548021.569 3655869.999 3216158.837 1350276.928 2859833.264 2454982.338 3364930.418 3286185.065 2856442.493 1518890.437 3736154.641 1528218.872 3835139.202 2623864.316 3597924.518 1950034.842 1726137.317 1311495.424 1064473.842 1736215.859 0 2333162.323 1036914.873 336102.228 1774334.356 2855718.919 3079443.228 1537702.038 1594557.989 2565956.126 1562728.156 2359952.155 3230413.99 4333901.402 2933318.069 2642204.059 3311082.264 3331372.171 4114709.561 280110.2446 1585272.901 2627506.81 5117347.956 4933218.25 3505653.877 3865434.51 2499839.245 3397799.452 4314877.706 2305785.876 2043802.912 3421792.272 3310385.803 3655911.768 2029903.768 2462801.904 3542609.402 2096812.373 3229951.353 2523849.841 2971981.702 3185826.789 4488397.771 4396819.484 2068756.102 850575.4517 1314230.014 1755725.841 1142934.365 1397407.616 1032410.275 968588.5342 1384198.216 2427884.923 1670621.006 3415416.031 3333811.41 2173392.198 2152314.688 1562602.037 2018705.931 2140495.415 2300238.659 2377695.434 3869591.219 1947877.92 2286940.794 1816938.974 2214480.073 4016130.627 3869649.083 2708329.363 3442207.608 2283997.242 4159554.839 2720871.936 2728584.258 3564721.226 2564642.537 1886883.725 6804111.334 1613897.896 2114217.38 1941613.032 2626411.498 2525053.006 4385445.789 3682318.353 3715598.207 0 1700009.508 2454313.459 1988508.308 118.9321_241.3 - - - - - 118.9321 241.3 4 118.9414_32.2 1194960.262 232655.8405 195294.3363 592326.0785 1696273.884 1742415.236 327047.378 900114.1399 1870163.859 1183682.807 767240.5447 1020099.862 929440.6525 796411.1454 835855.8329 1337127.46 777510.8594 237386.2558 1018928.763 370837.2277 999398.0398 1436393.254 456920.4249 1109223.088 2011117.71 1689081.571 558013.9079 1289240.146 570480.8192 979939.2374 692697.3377 954096.8513 1107346.866 1559765.783 860282.9419 2301842.228 35679.97591 1111597.726 508381.1367 707919.3619 558063.9506 1174394.737 914116.7827 1076519.827 1404587.491 1687942.66 372015.3679 76515.92503 91733.92568 440473.264 375873.7816 771058.7397 537489.7436 744952.2842 1297586.838 643650.2911 261901.0607 738914.0789 807767.8696 1308082.185 205076.4 1184935.61 1781101.411 1202620.918 530226.498 425064.5168 306051.2113 1107351.457 1249768.659 1104064.509 745601.9196 1180975.86 377503.5438 580456.4608 888102.8083 1524378.633 1128458.462 614490.4544 247437.9255 1805841.93 767102.2992 521740.1033 1068100.522 1465427.291 814123.3277 1120406.103 1406081.156 1152608.446 885543.9822 1152140.368 416335.5726 1622862.23 2097357.556 1391409.513 375883.2377 612714.5951 345055.3415 219346.6854 285757.7072 274056.754 564199.0936 440062.4439 824349.997 898361.1722 1170053.384 682326.142 1011897.032 949957.465 769475.4244 1937569.278 2211360.824 1302984.402 1181307.677 1378085.677 860747.371 804544.6197 657579.0512 1478145.398 603825.8127 667743.9397 336741.4482 479745.3859 735244.0195 767459.383 1203584.432 2524524.004 522384.5409 1285849.265 1776292.557 1276719.988 727172.9127 894179.1617 1242755.121 405623.5002 1585004.965 296542.0886 500609.6275 833300.5407 495993.1043 928142.9873 1489475.35 1273087.712 610679.4513 561025.6243 356328.528 177240.6781 192155.5147 183487.4644 428449.6095 261980.4389 757517.6592 248707.1372 870952.5689 386316.2594 834862.6785 693899.9752 525629.5932 914367.4355 863389.9431 948302.8112 1125104.698 1880945.699 932253.8233 1198490.26 1097557.877 1278166.259 817447.1128 385680.9108 442438.4713 1109138.533 1917088.566 648796.9393 564857.7997 1536942.293 1174588.393 865176.6046 1234244.009 717213.1281 1248548.493 983699.5262 1269773.912 866510.7247 787630.1241 2633373.053 1119437.672 1229416.031 1308751.038 311715.2148 598351.4534 540156.8037 2502718.07 118.9414_32.2 - - - - - 118.9414 32.2 4 118.9415_130.8 1845884.565 891116.3949 638652.2983 636464.69 2612386.795 0 853702.4218 788373.1618 3133375.898 1367285.877 1188819.056 1029362.361 1912331.211 1010235.047 1430676.946 1644547.6 1037667.621 895062.3195 2093932.056 779127.6232 2279762.292 2381587.986 1500633.728 1550270.851 3336686.066 3363713.411 2001803.692 2050710.008 1126339.751 855660.946 1306339.895 1331556.947 2296674.566 2137557.647 1700497.769 3443374.261 388776.3461 934821.8773 349609.1101 825379.6203 636149.4588 1213614.036 1262372.361 1203180.966 2374764.794 2461668.021 614813.1192 518151.9233 624448.8467 1616076.744 1186200.724 1423365.495 1084413.847 649430.4933 1049702.149 1290744.653 1125672.575 1172401.012 997264.999 1230448.538 1282904.529 1088372.624 2651472.743 2202041.84 1086149.329 511772.0053 1135946.089 507482.3407 2857399.877 1289194.489 1330926.577 1811111.949 1209132.621 665517.5101 1179135.941 3781853.585 1900867.633 951236.0196 1156604.619 2241809.768 659428.3544 811387.7894 322049.0675 1955792.892 933702.0798 933266.9189 1209886.797 1665658.247 1533322.35 1267864.376 910593.6407 2448486.431 3659463.412 1314450.341 874757.1317 1161102.314 977144.8715 800740.7841 1005837.079 825506.3397 1035854.956 981277.6182 792331.2345 1571616.268 1471120.691 530273.5414 1419405.717 1215660.214 756030.5604 2402541.473 2148347.053 890609.7367 1143950.91 1356951.759 740478.1392 987430.0539 706453.8228 1291077.058 1132757.214 637816.0809 911829.4631 746135.8224 980685.7155 756795.0367 1643749.867 4370804.099 714979.7665 3296335.308 2506505.593 2913697.698 1612469.037 1179436.826 1312664.589 1051409.86 2118749.126 961461.1388 1159846.616 1072835.992 1015710.09 882918.4162 2256663.691 2250858.575 862303.9389 884048.2147 797869.7303 629440.9737 979529.5014 1055017.819 1007393.714 1105228.907 698357.9431 1031438.419 1418540.224 951022.4446 810103.5376 1659065.803 1629903.709 958946.7889 686022.9478 1862880.504 273388.3368 2476261.919 885380.175 2782141.512 2599473.841 2108626.385 975739.746 775932.8207 993495.9936 1397765.829 1282276.815 669449.9624 870324.0671 1374212.28 1216105.345 1278166.125 1776143.393 1293372.945 1122353.041 652298.0271 992671.7096 1122980.277 1479360.677 3662615.813 1074228.513 1782064.581 1863750.636 760024.1399 659276.6397 976896.1823 3529595.4 118.9415_130.8 - - - - - 118.9415 130.8 4 118.9511_149.5 11384583.66 1907022.629 1209594.829 3476411.322 5707384.297 6343194.418 4403944.292 3704225.511 7012049.437 8795456.712 8692472.439 6320726.516 7721742.34 8628412.92 7725749.8 8672918.901 6475036.054 6561626.403 8847449.184 6422507.568 9084881.839 10430539.65 6280915.149 6154902.801 9882598.393 10141448.83 8260616.038 8009240.57 9496521.707 1567374.325 8521822.916 6519638.394 8992658.01 9349812.999 8646551.978 2089928.827 8486329.436 9498685.708 9114652.222 9941515.778 9824105.492 9838914.693 15304202.45 8019874.596 15938312.1 13872562.21 1499355.104 2351090.756 2017475.133 0 2830422.346 2066914.366 0 2824921.336 2797090.218 3337858.482 5995642.864 6320307.543 6397504.362 9177682.894 8970454.67 3928306.297 8985068.028 5597696.778 10044624.57 9253257.093 9697394.678 4333114.222 10613141.26 11072038.79 8987410.059 10317556.71 10098979.16 9995780.572 9605400.326 10856728.29 10249068.37 6816760.638 10471229.81 9480700.604 10532303.79 10673174.84 10038643.76 10388961.78 10184874.31 10045563.49 9747925.569 7417346.355 9934412.665 10715982.4 9882815.438 8965010.604 11130609.49 10971857.67 0 1432850.496 0 0 0 0 0 4668818.596 4718434.422 2693454.081 7881056.08 8465465.053 8129445.566 8601451.532 8935090.307 9809286.807 10050366.1 10059939.21 10663419.42 9695954.169 9465720.707 9581283.719 9609044.972 9551065.142 9418228.371 9758439.23 9781749.209 9604901.378 9562630.958 9764612.196 9572709.034 9948002.044 9322610.625 9850864.844 10113357.38 9771412.055 10333950.19 9647078.712 9180159.975 8744028.632 10150866.78 9779755.259 9324349.616 9464903.934 10279096.17 9390536.727 7192050.202 7238644.212 0 0 2486787.204 2646055.907 1850646.197 3521361.016 2235722.746 3699507.706 4282767.541 5751384.062 6353577.647 7064013.764 9283342.995 9981975.608 5283222.381 7662990.87 6948865.848 7383939.34 9919989.176 5781024.067 9268011.068 6147545.056 6123718.475 7152489.656 7367076.615 9374428.584 9456585.658 8829392.045 9733926.936 9826097.021 7081612.964 5590528.049 12511256.9 14555686.4 5325865.149 7019934.744 12120931.1 9715720.019 10571562.35 9276827.929 9786568.72 7848458.456 10674258.3 8523784.81 10869459.61 3141572.904 2818456.351 5126723.948 9874315.601 118.9511_149.5 C12603 Sodium bicarbonate;Sodium hydrogencarbonate M+Cl Unique NA 118.9511 149.5 4 118.9689_153.6 0 223859.8063 161207.0273 139679.5377 321807.1421 396783.727 858924.3106 428672.9279 915284.8552 737808.5902 682689.0437 597006.4017 695732.1656 885164.3883 874634.2431 1001880.53 516416.6594 755536.5245 312540.4292 853050.8463 653787.1408 1135412.998 912195.3574 564299.6021 923227.2433 827450.675 772136.6996 703205.2178 983566.1038 851566.99 702338.1215 587326.2602 788212.3437 921519.758 808409.0987 0 787122.6868 815239.3958 536982.6871 918794.5475 671478.7532 1181594.153 712834.0813 867848.4582 914502.8661 660524.1404 378976.383 175130.421 168805.7818 363414.7161 230392.2791 170756.0475 834217.7743 360067.06 492029.6589 545402.769 621124.4424 1034593.352 928865.9964 930170.1558 631605.0643 962603.8745 825485.6426 862870.4323 624236.2754 774459.8373 783705.1953 920642.235 706886.3526 814629.282 757981.9639 735378.7602 862314.4118 852601.3532 715810.9062 813434.9913 922594.6803 652479.5057 836341.6997 864693.5846 785022.7089 554326.1086 920926.3153 686879.9344 479829.0763 726962.5768 482087.1507 642187.9672 834707.9342 920959.7008 702043.3292 386937.8424 907455.5659 908216.1485 225774.1527 197240.4684 188457.348 497146.1767 184117.5421 167301.6042 552980.4691 229941.2961 674631.5872 492053.9304 564925.8671 635665.4729 631745.847 1026254.551 1005505.883 1018921.365 790540.0603 625246.887 906295.9419 765639.6472 884783.4184 610020.4135 941172.9641 1082194.401 852605.2903 563889.3223 429995.8812 795912.3568 728275.2047 583520.842 904796.2371 895745.2298 491731.5136 957187.8867 683457.1182 762242.0637 522017.8666 761666.1656 559252.6962 539161.6069 807661.3607 328878.0085 720386.0467 1172168.789 825449.396 860764.4454 802329.097 1028242.369 234927.626 259089.8554 485607.39 406589.6145 233064.5795 238345.9922 373254.6129 387529.2627 749489.2841 483471.8421 621991.9764 913777.9337 790773.836 527251.1789 563670.4943 794297.3748 643795.7801 802513.7713 377842.2903 970398.3523 715261.5488 203078.7902 737195.5293 867647.6232 640752.3697 822389.2701 880979.2216 1254673.66 739513.7152 528525.0288 707363.2901 948098.1887 1064282.45 681696.3842 464432.2667 967882.4663 381680.396 693660.9638 666590.3558 881357.0914 777141.3052 1139235.399 779487.734 965562.9818 783949.7794 230258.3117 275718.7472 612302.407 868056.0083 118.9689_153.6 - - - - - 118.9689 153.6 4 118.9689_39.2 4336582.462 4016776.323 2250820.484 1971412.786 7773903.52 7844100.94 3804983.086 3932696.051 4840067.446 5513735.7 5865044.838 4756361.125 5463986.246 4912095.758 2981445.16 4001188.618 2567242.735 2396319.89 3711011.278 4227193.407 3282813.288 7490115.007 2537315.774 4783671.535 6651555.996 5601752.598 2263743.055 3347084.949 5467572.24 5593004.294 3820829.531 5139676.863 4327889.959 4444984.029 4030356.293 3720337.861 3304124.647 8287072.381 3247544.676 5313138.526 5294399.022 5871978.908 7580852.563 5637609.206 5971237.398 8007681.895 3821151.013 2723873.242 2974717.917 3893594.631 3215080.046 3236989.54 3716669.141 3028136.061 6454626.588 4539775.719 6236352.663 5922150.987 4301140.147 5852770.852 4832779.311 6471141.123 9954001.369 3015540.321 3282398.052 3267007.936 3553868.067 3159510.507 2558917.971 6333033.917 3512432.529 4822663.71 3133450.916 2740465.331 5479635.966 4575419.125 4594353.369 2765674.315 5372057.27 2593096.049 4886256.714 5317760.099 6144502.492 7681004.39 3870980.396 6737328.287 3701769.135 4042505.925 3901833.978 4168019.475 6069845.758 3718227.824 4785829.62 5659877.616 3497765.075 2332548.482 2904278.715 2389754.129 1147177.458 1843422.917 2387993.419 3245759.514 4697110.753 2926228.355 4832319.951 6174707.774 5331407.079 3149882.329 3913503.498 4685404.784 4481713.186 2586705.639 7449126.418 3969241.45 3229274.057 3981168.465 6071900.46 4586952.374 5373528.069 6352053.646 2610867.53 2886664.353 2794714.935 5899381.86 3703462.109 3584711.376 4308686.107 3698239.07 8784854.766 4869337.543 6746784.678 4847401.8 5237607.584 5918615.44 7157269.452 6659144.203 4581367.855 3572127.422 8798592.1 5870892.058 6808317.981 5811873.065 2100459.257 4186251.998 1975363.474 1522133.093 2568698.555 2598241.591 2583548.007 2832614.436 7002520.11 4489823.626 2778029.608 2500398.326 5033843.825 4141959.803 5875449.267 4742914.072 3516641.734 4690347.508 8462513.599 6596244.041 7655298.488 6286478.021 6446743.44 4357390.545 4867658.638 2291466.564 2463465.362 4937625.626 4151093.462 5188631.743 1975953.322 5802954.078 8069237.094 7744465.434 4634173.534 4156750.885 5454785.576 4655317.67 6337137.29 5453183.923 4705045.902 4362027.772 6616033.795 4040718.557 3344472.637 3289234.511 3782732.066 2231850.03 4820280.289 118.9689_39.2 - - - - - 118.9689 39.2 4 118.9785_75.3 514546.5553 191836.0767 152037.3542 235918.3521 1733222.824 1785916.824 509651.1577 483399.6919 614067.5918 659258.9157 659244.1853 481701.8551 502898.4507 759193.0434 441663.8173 474651.9786 575200.5128 575177.0296 499849.6882 572807.3591 731311.2017 924757.0096 1024913.161 709595.6268 1893942.415 1979385.688 565121.5144 600168.5138 636181.314 633594.317 627229.0832 724007.7065 685714.6855 698662.4796 702750.0544 655014.8572 749208.6183 797087.0631 470250.7961 576742.72 577012.777 806286.7217 703757.2711 599589.5456 1525941.983 1463786.594 220675.8203 225675.1846 147529.6432 277465.9662 668714.1068 624324.5576 1203588.376 1316484.344 584098.756 414402.3798 397080.952 469865.1615 584910.5185 407341.63 305205.6726 635263.9482 827187.9654 524968.3917 361351.1267 407116.7124 251594.8974 738460.3446 365268.5737 530970.6824 598845.9067 665386.6725 1255559.787 1342248.894 627596.9504 778677.4346 620615.7929 575975.9832 605846.8632 464351.5122 275876.8916 691327.0381 743626.3219 556583.9671 689810.8242 501378.1776 463839.1119 591664.3824 764166.685 978689.7742 859512.7441 803921.6643 2334152.973 2159717.092 686728.5026 792920.5006 124244.0129 138192.6298 240467.8501 203031.696 1326768.843 1302352.191 510710.6777 455509.5598 373628.0549 584778.8344 548064.9633 630654.2183 643141.8175 624992.2174 328226.9266 342481.7211 810436.7958 565928.2662 463890.1737 519635.7893 451632.1936 546819.0131 461349.346 633145.1499 1155380.444 1154930.41 719947.48 603162.898 412175.0036 712012.0559 622057.5492 885942.7365 859465.8096 580353.5796 876313.7502 571506.9454 772003.6878 708576.4886 1040393.576 776654.2019 745275.8269 994495.4242 1151587.853 1618025.697 1877180.924 1832009.899 168114.5704 123756.9012 0 107603.9286 71474.69506 195713.1783 1051478.992 1107077.663 998429.7939 501097.161 672364.3539 629187.7608 1175783.793 1060358.335 788716.4561 936207.7752 545475.8714 620734.5302 1417388.946 1183720.887 1302560.046 1016863.658 857727.4663 1071540.486 796974.6353 1081768.985 1029801.872 771934.2278 463645.4785 512072.8572 205404.5356 532351.3082 895830.9208 757149.3264 579584.0717 0 688838.7011 697857.2808 867912.1538 586372.4629 655535.3132 0 821723.3658 1072344.698 1160946.678 468531.6679 0 0 357486.466 118.9785_75.3 - - - - - 118.9785 75.3 4 118.998_117.2 299670.8027 219932.2352 216131.6165 257862.1068 0 0 513544.808 0 265143.4748 0 243118.6387 0 517309.5037 0 299315.0104 337024.5314 251141.7564 325619.2379 297211.7103 495043.2616 452456.8071 3130845.95 307863.4804 1534994.073 0 0 379228.8959 0 937104.7816 834631.4261 345961.2792 348697.4427 0 332744.1947 369513.1863 817487.9065 0 180697.1899 305265.1649 331173.1222 1176108.04 0 0 0 0 0 357125.9402 231422.4377 245567.1605 225831.2516 0 194501.1035 665102.3859 561388.9443 1138802.243 479163.0989 421332.5444 672076.3022 419022.284 887897.1545 464623.2664 739882.8888 977714.0499 800494.4508 978621.9191 1259103.573 394802.9287 827991.0338 588872.2812 765625.8884 323730.3226 1354448.179 959011.5369 0 514676.3061 858153.4848 677909.3533 642249.7593 1383716.686 1283099.781 351745.5424 839992.0252 0 1417827.842 540085.4353 89180.1254 0 666690.223 959994.1278 0 668951.9144 0 0 0 219554.6251 153490.4137 0 0 107395.8313 0 278691.4416 123098.3781 700771.3632 574978.306 464041.5631 599369.1768 0 593912.9461 0 1913136.885 0 419566.8108 0 1212415.397 728053.7016 747125.7767 654657.1648 1048580.081 773225.1074 424671.1604 438585.2744 157066.1616 679639.8357 0 0 1321009.82 738400.4283 705524.4241 0 0 2472057.686 878365.5864 661717.0019 670150.5971 0 0 649327.1137 611102.9904 0 388092.111 480841.2207 0 340861.2528 144539.4307 0 0 181798.9147 294297.4325 394895.0779 523059.998 0 350010.2282 420898.9458 311908.1199 861379.8776 676393.5413 567601.3433 180312.3555 238382.6494 849893.0582 1319906.126 1871042.915 497237.5406 639492.8584 767936.6134 673128.1502 542892.9655 556984.6229 417637.7541 619113.1395 650103.6997 565794.7959 275230.4209 808000.6439 1400339.058 829782.5157 0 676676.9954 1026483.694 785344.4737 1099089.094 0 0 358875.8322 0 572697.2178 0 503156.062 414221.1875 20446.77022 0 118.998_117.2 C02287 Hydroxymalonate;Tartronic acid;Hydroxymalonic acid;2-Hydroxymalonate;2-Hydroxymalonic acid;2-Tartronic acid M-H Unique InChIKey=ROBFUDYVXSDBQM-UHFFFAOYSA-N 118.998 117.2 3 119.0343_27.1 11512660.98 13434485.33 20183668.45 23121979.03 36264723.57 32197748.12 17612960.55 18106139.15 29645781.93 26349734.83 28105474.77 30101575.61 24511968.85 25366429.29 18810318.81 19680321.56 17440227.49 17894387.64 19991608.19 25006351.69 31074000.48 17227698.94 24178164.08 23784275.28 30929866.24 27014988.49 25863779.5 35860292.76 20430674.97 17796711.13 24527785.78 25581645.16 16985684.26 20111831.54 12677546.11 42619131.78 31056710.74 22572461.11 20383817.53 20233102.92 23228836.81 24414261.53 22605744.21 23499178.7 27731768.76 28367499.74 23324446.55 23802113.36 17296285.4 13678188.27 21600628.67 22424357.66 23399664.79 22206126.36 22274782.29 22565976.62 21116862.84 15309179.88 11950854.69 48798597.06 18794111.74 21671418.79 26925677.49 16692063.77 21710119.37 20362571.92 24587563.79 28656594.11 37159472.5 31295585.47 19695166.32 19910191.31 23460462.97 21801138.33 24230430.69 29410488.95 20290932.29 27197087.09 20927366.62 20274660.25 25874638.8 23122760.94 31698367.46 26600669.67 19227538.52 26117840.08 25784233.33 19769321.34 25281802.93 26439581.29 20468047.01 25357889.62 28242695.94 27470664.02 19010218.53 19285109.17 13199650.15 14077940.6 20876901.33 21294620.99 22079996.66 21062897.43 26025790.99 20665066.72 25241422.26 16786095.4 25397270.7 19212136.98 27118142.26 52832791.22 8520072.8 26962353.23 21729381.37 22779190.1 22574832.29 21153607.61 22311445.46 24803830.62 20764104.39 25451671.47 22532058.06 21803646.89 27269556.75 19384419.71 21092125.53 25498680.02 20998899.72 17941122.74 27655855.53 24340184.18 26003207.84 24807445.31 31287336.12 19600855.83 38503194.1 26956251.21 26822134.27 21421723.89 31105753.22 19452603.64 27693818.87 24586465.21 20580506.67 20416799.79 15032950.38 12197105.9 20449737.51 20577661.29 21656586.84 19848691.91 22052266.34 17647711.71 24477240.57 21605242.96 30001071.83 19725103.93 19615394.44 15660004.97 23418033.77 29032539.12 30803068 33372344.47 28013480.75 23456274.96 22262929.28 29942603.63 13628658.72 19295905.12 18420088.23 20990304.36 20192312.63 29670474.42 18478028.96 25657141.33 29792392.63 29857570.05 25976375.8 20842376.16 28375480.88 22771236.94 34189150.82 27353700.49 22151953.86 38911539.13 30759644.18 29932818.75 26861178.93 18922081.82 20655540.82 12688965.86 23656361.63 119.0343_27.1 C01796;C02022;C02045;C06463 D-Erythrose;D-Erythrulose;D-glycero-Tetrulose;L-Erythrulose;L-glycero-Tetrulose;D-Threose;D-threo-Tetrose M-H;M-H;M-H;M-H Multiple InChIKey=FMAORJIQYMIRHF-HERZVMAMSA-N;NA;InChIKey=UQPHVQVXLPRNCX-VKHMYHEASA-N;NA 119.0343 27.1 3;3;3;3 119.0496_35.4 2015277.619 1895936.915 2483703.114 2605055.705 0 0 0 0 1071846.676 0 0 703941.4518 919168.4708 0 567047.6605 1009771.542 735864.5009 1693157.781 0 0 573535.801 0 2933707.945 2822710.567 0 0 1155105.774 298047.8694 1523792.062 1058278.546 0 799575.6714 1002516.375 958903.5866 1180129.024 1701047.194 0 0 0 1001500.405 537260.8263 0 1329935.07 0 832646.1804 0 2294937.286 2283603.344 2425925.619 1307820.133 2829780.201 2829394.654 0 0 0 723622.4625 3404115.157 0 0 1593502.497 802208.1541 0 1557576.507 0 0 0 907198.3443 1121146.822 1279480.007 0 0 0 1339333.28 397099.2976 0 0 0 771266.3453 0 1221289.595 0 54308.33022 0 551975.4625 0 1395860.224 0 0 910144.1352 0 0 1229454.841 0 3115283.756 1932236.721 2448964.898 1716485.888 1178299.243 2536004.093 2059964.339 0 362958.433 0 0 1511002.576 0 0 0 0 3558588.033 976967.057 0 1980022.193 1694956.726 291996.5545 2519206.519 0 1433828.524 1865626.832 0 0 0 0 488854.4927 730330.2615 1824276.497 0 0 463004.1436 1696454.116 0 1363428.575 786940.249 3602258.793 464997.0658 0 0 0 0 732188.9643 0 0 1837993.749 2478544.389 1780380.477 1733663.17 2299247.164 2347190.817 0 0 0 560812.1602 1155888.506 1964980.399 0 0 0 1981286.395 4090302.247 448846.4307 0 0 0 0 1032950.076 940278.3754 0 0 0 0 0 0 1258759.313 0 0 688552.5546 0 0 0 0 0 0 0 0 0 959670.1321 0 1912576.142 1781691.821 1577921.992 1696463.665 119.0496_35.4 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 119.0496 35.4 3;3;3;3;3;3;3;3 119.0593_31.9 0 0 0 0 0 2443368.66 2449911.131 1236370.468 1548545.044 1956017.713 2352348.985 1567061.568 3189132.005 2125746.572 1407575.362 1713728.763 1513220.841 976629.3545 2339606.947 1219563.735 1292445.91 1809714.873 1675156.589 1689788.861 1895519.845 2435084.064 2741029.735 2962533.061 1747364.628 2685084.262 1095784.069 942436.0733 1174316.123 1944528.995 1028686.789 2474357.346 1575433.546 911743.4456 1285911.798 2040085.45 884168.5037 1389996.699 1448855.755 1897077.269 0 0 0 0 0 887605.6252 2696139.304 1564601.182 500693.0931 1690193.356 2397050.306 1524580.094 1719041.165 1714844.373 1681734.177 1961010.661 1286149.777 2059624.336 2248176.836 0 3495498.607 2470803.256 1303524.654 1496711.581 1942968.896 1949380.367 1590736.547 2361788.045 1437661.316 119605.6469 2185889.528 1207477.158 1830357.191 2186139.321 1319012.83 1517039.915 1920906.585 761612.7541 1447958.165 1890110.456 1041723.428 2336701.049 2141589.986 2264822.873 1686709.171 2339764.495 1448467.028 2527664.352 2416412.43 581724.5026 1182796.657 0 1113666.538 0 2180680.585 0 1535953.663 1378379.773 1839276.952 1820842.027 3880071.398 1751520.283 903004.7619 1338318.158 960832.7596 1435664.219 2286712.575 1674184.679 1909191.923 2105049.989 1833057.196 1132259.205 1607985.473 1337171.764 837949.7067 1117911.172 263213.2313 1054787.071 1336851.274 1292451.822 2121981.815 1229186.705 924595.2356 1238407.854 2296953.524 2227046.886 1976557.073 2257999.524 3085585.102 2396211.951 4157340.745 2143078.413 1266703.627 1701879.853 2364449.755 1805396.955 1906677.676 850651.0599 3144655.481 0 0 2252696.415 1476744.76 1382402.156 1578093.812 1349724.8 1187443.116 1945367.841 1386651.472 1339621.49 1177114.257 2403583.073 1642881.75 3111066.683 1278230.459 1307853.632 2404794.864 2839990.94 2148889.153 921775.3217 868324.3837 1432224.461 1939016.889 373685.8001 1781697.109 2234986.938 2575420.384 1731297.547 1186646.486 1527172.023 2474538.154 1841236.2 2384098.961 1532628.263 1612537.193 1437700.167 2197931.3 2630543.57 1714428.313 1516000.863 1545426.001 581185.021 1637153.914 0 1177423.475 1383530.84 3116452.918 119.0593_31.9 - - - - - 119.0593 31.9 4 119.3746_235.5 0 0 0 0 0 0 224036.7453 536469.7793 510789.955 333885.7684 309398.8555 323094.4898 384301.7766 511151.4186 501187.5081 314665.7795 365223.3542 482004.2367 260446.6523 358543.6217 233097.8128 196847.8311 343902.3073 356452.355 205414.844 1043066.681 193280.9281 142775.1659 167525.629 0 176501.8383 206323.8065 164474.8112 219254.9005 170392.0433 0 161283.6509 237479.4367 387214.2918 275080.2152 248003.9013 124587.3473 146640.7047 366732.4442 326773.5851 175950.2596 0 0 0 0 0 0 0 0 0 389572.6562 531551.1665 616100.0495 552302.4457 371436.1342 472393.4143 615508.4863 305104.5489 0 658888.3671 155829.6165 533338.6854 287518.252 300625.2983 257426.4501 98413.76865 226890.857 318216.8219 433977.9134 292994.3698 162706.0049 197743.1807 216540.1629 283392.9891 200942.3738 154251.1641 218288.2442 212843.4864 0 351126.7456 201561.4959 236200.0197 289054.891 326730.5815 194382.9112 317466.083 273987.8459 53055.83329 363084.8764 0 0 0 0 0 0 0 0 0 0 330967.0246 257252.0313 267015.753 974166.7261 276098.9926 350600.3381 233938.2356 175161.5934 216405.1562 222249.0825 303089.1085 215652.3599 213499.0606 350404.2053 208485.9677 313491.1723 212697.3611 296142 262906.0677 342138.7928 242751.7275 197032.226 375177.0316 388225.8483 301401.1695 294075.0616 236570.6817 210838.2611 274262.003 304621.754 541708.9002 217338.7381 285118.502 392472.8787 355483.8898 284024.6842 181914.9101 274888.1194 0 0 0 0 0 0 0 0 0 0 0 340289.9144 296079.0491 313669.3941 0 0 316797.2728 136572.5361 332427.2489 165971.3003 288629.8829 298333.1349 221313.9764 375457.6548 368239.8126 179459.6152 380952.3383 335108.9605 243551.1107 188709.9311 143524.9147 374883.4648 272147.8924 399198.1015 0 358599.8362 152724.6101 537520.6525 300891.5325 0 646232.245 102921.7934 381222.2164 156873.7289 221903.4703 0 0 0 0 119.3746_235.5 - - - - - 119.3746 235.5 4 119.8858_253.3 0 0 2411737.096 0 116568.0077 337056.345 889721.2294 216333.5479 808989.3849 149140.6757 110586.2743 0 0 675791.5111 446949.4745 194331.2718 166691.1773 686929.7767 222178.3972 213305.5374 174357.1683 193825.142 484422.5653 1070217.153 0 0 329307.9069 220850.2327 197338.5791 350978.6899 1149761.37 204507.6959 260739.7402 248176.858 401964.5697 1790860.869 412864.8715 197768.4728 0 445896.7829 398265.5354 198066.3538 240070.2563 862575.8171 0 0 0 0 0 0 0 0 0 1072566.658 171402.5647 263995.4343 327895.2848 256219.209 0 1643919.518 343042.4153 75547.32392 690397.1774 501214.2536 407633.1317 224675.2869 305673.7248 1617878.385 107966.3275 1423168.99 157131.6543 381959.9751 0 0 1228347.108 166299.6304 319497.8723 240467.2862 266819.9233 1095922.659 305228.3281 317454.8769 434011.7274 511710.6777 394738.0325 246278.8476 862011.0693 1399208.197 612687.2972 835978.1342 223829.5797 526487.5551 0 0 0 0 0 0 0 0 0 0 284192.1382 208311.7062 155893.8704 212130.0337 544594.6841 249530.757 189255.3779 704033.4656 535267.2901 1638198.582 357213.7514 390557.1937 1401714.368 854255.7078 266302.6579 996175.9616 202736.5375 405926.1672 2073915.735 0 156862.8223 653229.3864 64538.94766 202640.0528 617738.2374 705067.0828 453617.899 141647.403 192151.1482 1592422.173 761315.1527 576363.5796 1254754.743 229416.5877 154246.6521 304312.6713 121897.6172 144301.7565 0 0 0 0 0 0 0 0 16848.97939 210896.5708 171895.8631 111084.9009 1187355.98 87612.93788 1371772.1 1191105.773 0 0 822555.4072 627592.0181 77209.50849 341597.5019 0 0 0 0 72409.03598 0 0 552296.3538 1070767.293 1340803.867 892171.7981 61106.23346 117042.8953 77317.01518 519373.0925 17451.21596 213226.8779 286166.1879 179661.8945 148835.3455 729914.6661 178583.8413 159193.8145 0 0 0 0 0 0 119.8858_253.3 - - - - - 119.8858 253.3 4 119.9323_168.9 820392.4305 476444.1762 477171.6085 325269.457 681046.7253 832114.9537 778045.128 796018.2601 820441.5566 606281.6938 421286.8635 602308.2778 575865.014 582216.6211 670393.3811 518232.7837 473475.5565 578972.7733 489937.6798 489688.3878 288698.5898 295934.7717 462544.238 406355.2774 460588.9585 319552.2172 301435.6736 423478.3145 243529.7409 232240.8088 256293.066 561042.6648 308799.0952 236304.8487 383051.2015 387777.3757 461472.923 319668.4722 502289.9934 336704.852 444149.1098 268409.5134 400558.3985 521187.3673 419715.1337 454462.8431 251826.8634 314237.1401 225839.7704 494675.5755 262248.6004 256306.7686 421203.0092 625786.7097 765568.3389 920769.4452 685493.5778 772123.8777 825490.9016 277430.1314 776367.2486 479748.8585 458288.1363 556125.9455 288318.9438 377718.8206 300667.3737 381613.8859 338486.0781 620157.8326 495988.7648 306793.6765 662026.6439 673722.2476 317599.2257 420005.7423 378496.9006 477623.1355 458552.6404 276610.4199 459283.7054 303608.1426 419663.3584 255152.21 438819.6289 425993.1535 289790.7638 329365.5313 666930.9162 654236.5134 758515.0156 282915.8103 413206.1563 367603.7815 276597.1409 200680.1546 313620.5384 394037.9092 347249.9464 382482.3269 448244.6947 411921.9947 715985.4546 587067.8389 817541.3253 179709.2717 468757.7619 688439.7919 505841.4647 576129.5953 306285.2336 519769.585 372703.4588 328237.0229 460000.1573 493830.9464 415249.5166 371775.195 330926.3851 336929.7357 365630.9566 304964.1495 365025.0693 536999.8951 321580.9381 497082.4721 566990.6219 717587.2734 344128.8982 432825.8002 333956.5156 312937.1543 523306.0096 335341.1034 553179.4454 238073.9847 506368.5797 544543.296 446634.8945 503501.199 575075.7123 507867.3352 552859.8451 542909.8988 458704.0583 291906.8932 328052.0474 353641.1218 342591.6097 332085.1045 269106.2235 557367.8437 739739.4906 601332.8916 579263.6122 420834.5027 540034.2583 425641.5842 370325.2803 467871.8524 452570.1636 482666.228 601118.3989 406437.0542 634294.697 610083.1348 631351.2891 592760.4558 528157.8423 192554.1541 685145.984 478295.4028 480579.4688 537843.3925 202034.7961 464377.1752 388304.9877 416907.5353 470048.5068 453402.025 621967.8133 174352.0221 482239.5561 299960.1179 570234.0988 486874.118 478216.0835 332242.0906 167163.7085 497428.5453 624639.5525 119.9323_168.9 - - - - - 119.9323 168.9 4 119.9463_227.8 416768.803 163630.5698 0 0 0 155193.445 2562288.252 10348868.6 2932520.806 4164378.357 10242208.28 3763064.412 2974886.171 2562212.171 2113829.165 4499376.696 2440074.168 5060607.525 3169812.356 3443027.841 11704343.21 6702230.411 16036670.22 2740120.267 15029227.06 21753326.91 2359813.186 2250207.595 9163384.918 1433381.598 4135951.949 7918501.618 7956466.659 2184098.358 3258531.148 4837851.691 1757453.543 7276745.188 1879373.29 2897935.656 4891606.592 5196675.688 1822539.731 2790905.876 15488294.43 15231676.69 126895.8985 288366.7331 112915.6918 0 175695.9479 240452.7241 0 0 119510.9395 6576808.636 6848647.645 9303652.645 5359681.079 1896105.255 2822558.443 8028214.352 9786294.747 7347580.689 6292959.835 5136041.584 1726162.029 10523732.91 2184868.063 2492585.748 3885294.332 1953507.722 11296954.73 6482406.909 6326001.237 2010289.954 3418744.223 10462415.64 6247902.331 16266959.13 1728709.414 6357837.429 7938343.949 1754490.972 2296083.72 6326721.691 1840027.516 2078416.086 5824389.411 7483739.788 1376853.629 5760709.232 7374453.507 13846879.25 652372.499 434602.7915 0 0 0 0 0 0 0 0 7026253.133 6562815.858 3783455.644 2083678.785 2006506.518 3038658.378 11249890.01 1937702.669 5837273.876 5154483.87 3778250.014 3909326.282 9859842.964 13767084.68 5033209.721 2821560.846 5196239.105 382282.6522 13566709.83 8114459.354 8542215.967 10227004.21 11432702.7 2680378.654 1907665.744 5830364.029 6320359.007 13064576.41 3111758.355 2384375.557 12298442 5341086.857 5596856.04 11353472.29 5925425.22 5892390.037 758495.1117 12164333.8 0 0 0 0 0 0 0 0 1303850.106 129466.3403 6601750.456 8991405.415 9007315.953 16684366.23 2873085.715 2685185.487 8480539.484 12026472.55 8623568.47 2533648.525 12180112.17 2219990.756 6302703.618 7083896.237 11548147.3 6951519.091 7416896.169 8529180.259 9436908.227 2744026.356 9007738.339 1572911.183 7183885.175 2317257.368 6977315.51 3208319.139 3482625.008 3744110.447 1507434.742 3794365.044 7919244.852 3486804.048 3125354.91 5162806.336 5044770.722 442478.4266 168041.2067 0 1042075.435 119.9463_227.8 - - - - - 119.9463 227.8 4 119.9463_276.2 230733.9492 0 0 0 0 51240.18369 234074.2581 771461.7816 1835590.613 3023849.286 2356092.974 2430365.938 2743768.078 3416478.223 2326633.604 3419058.747 2746065.238 2756455.117 3226639.839 2924018.411 3292442.551 3611184.637 2169640.16 2446826.591 3462135.045 3472346.883 2078784.06 2521911.037 2688637.323 997516.7326 2396097.956 1848883.85 1921975.951 1896126.74 2561505.666 2320884.377 2498411.539 1541388.814 1294633.043 1647735.35 1647511.19 1333419.623 1893914.74 1454131.933 2270304.825 1245358.125 202483.5424 0 0 0 0 0 0 0 0 131359.5759 726246.9878 808367.3074 1571722.66 2554189.124 2178285.087 2669906.672 1688594.121 1642176.965 1941682.67 1163776.52 1591497.359 1877764.779 2782522.113 2972925.554 2682229.799 2667164.198 2153664.122 1968699.334 1953967.648 2874721.173 3061280.95 1978655.91 2470592.978 1839490.6 2823222.854 2619079.183 2781210.887 2254365.793 2990508.161 2165501.166 1951904.149 2113769.235 2111781.178 1503998.397 2387933.422 2523988.053 2119396.492 3253046.198 0 0 0 0 0 0 0 0 0 209392.7872 416962.7176 813851.3888 1283494.669 1655438.458 1794420.425 1806033.89 1862626.594 2150584.834 1700568.566 2831284.809 2436412.908 2630721.258 2438490.026 3037379.879 2989288.855 2067901.62 1938913.471 1877491.517 2595547.981 2129090.946 2267846.124 2805785.12 2682464.272 2545800.812 1974868.831 2242312.368 2725946.507 1975357.45 2416459.825 2157879.567 2991380.573 2356779.184 2449397.816 1718209.469 2704701.795 2705243.462 3685342.859 2573194.143 0 0 0 0 0 0 0 291782.0855 684318.6481 493111.4215 1075850.97 1031291.534 1527327.037 2395618.409 2026520.345 1869993.332 2523283.699 2988094.527 4087801.662 3920270.418 4312034.55 3189371.719 2729984.386 2858217.044 3084400.596 2603437.621 2133933.852 1544903.547 1788916.493 1172675.234 1024109.74 1652344.611 1533750.179 2473029.513 1692881.14 1141905.535 2155561.907 1275629.231 1117156.957 1073805.745 1538561.457 1254973.806 1730921.791 1103283.467 1529270.676 0 0 0 0 119.9463_276.2 - - - - - 119.9463 276.2 4 119.9463_78.5 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337639.1748 642543.0045 297960.0363 368450.8367 281794.0847 324065.8899 494755.9154 598714.7616 247266.4766 248318.2611 376755.3274 294366.1402 350835.2412 328407.6419 401167.1378 407336.9488 419661.6135 359289.9014 361822.1414 7242245.419 7199190.459 8208564.647 9430203.847 7748426.119 5961340.99 428845.7657 479560.0913 339120.0376 309361.1759 480656.0793 304274.6502 273971.1116 332338.4457 532479.9933 508401.0962 447091.1138 244695.5594 382118.6605 211883.9198 454329.1462 350809.6921 329121.4687 476530.2018 449312.9443 307906.2716 497005.0099 511592.5311 424888.0679 714737.7626 478821.6925 343656.2472 313734.1814 353621.3128 609590.5805 346866.9216 285987.8377 478708.5775 444837.4386 409368.4261 482107.0029 395099.0201 406757.825 351916.6268 470923.2145 750697.3823 391360.918 363907.1473 6928636.02 6861069.22 9320810.375 9183304.624 5682567.381 6779767.343 388342.7961 360895.0744 323225.0155 464258.9236 436230.2958 426611.2476 362453.833 361349.7269 359834.6848 284333.6901 400323.939 407403.578 408627.9922 340013.2343 335881.8419 396757.7146 415360.3467 842915.2173 259374.3165 340541.6804 526531.6287 340185.3028 505236.7543 176747.518 261247.4848 380650.4254 497447.1579 794229.2779 389232.1664 286759.7858 278822.6022 238014.7415 322159.7297 279819.3404 382970.2024 285206.6229 223016.8044 364935.886 479546.4394 6640930.456 6802180.313 9497217.701 648916.3902 120.9272_52.5 C07294 Methylarsonate;Methylarsonic acid;MAA M-H2O-H Unique InChIKey=QYPPRTNMGCREIM-UHFFFAOYSA-N 120.9272 52.5 4 120.9481_150.3 3067736.358 1513390.742 642489.868 766453.1108 1255230.558 1530032.467 725156.8056 1390352.103 1399062.821 2587020.641 2464198.043 2410988.307 2241177.46 2472088.85 1753840.569 2613231.46 1873170.377 2372909.175 2587064.023 2526337.428 2755865.527 3184262.853 2309576.509 2205040.084 2034586.323 2186883.187 1879342.698 2368509.422 2768477.688 1632148.782 2473203.466 2597538.922 2702309.028 2743093.142 1762006.704 1229457.603 2454211.619 2787294.274 1887799.779 2981710.245 2882859.691 3798111.507 4574331.657 2284073.965 4624662.017 2601256.717 661792.9046 339393.0918 793375.6758 1034476.848 804658.2152 958522.4532 1885421.318 639905.3667 1500805.036 365118.8814 1805730.443 1195234.784 1974786.978 1310922.061 1355640.696 1994234.395 2769611.588 1274834.196 2927967.754 1801028.648 2127211.927 1961510.424 3223012.054 3225374.118 2011740.189 2924659.162 3002536.036 3031904.975 2935896.251 3209941.467 2951481.339 1328404.458 3159974.036 2839085.283 2992635.076 3158398.972 3027546.694 3079573.443 3110056.59 3098865.941 2904012.102 2153819.983 2961463.836 3111109.468 2975087.804 1928963.352 3337115.404 2391474.942 728413.1262 610535.7194 788330.7942 536934.9261 460118.4636 577952.1232 1220654.203 0 2033420.62 0 2349684.675 2484348.743 2476055.572 1713132.225 2799808.44 2926160.661 2913741.703 2903563.489 3285093.501 2912430.534 2875015.76 2929827.602 2903810.951 2861469.003 2888708.109 3036604.408 2850893.915 3074879.57 2922568.425 2645830.426 2780447.803 3066577.485 1008546.739 2886449.538 2899017.058 2911012.826 2978675.729 2828234.347 2788290.194 0 3035662.098 2879941.237 2702710.042 2964652.723 3036350.154 2713863.886 2336027.981 2150752.139 735634.2192 343663.462 655345.0073 787900.2783 683011.7303 779050.0559 450855.1544 848172.7661 3845084.687 2016550.57 1055008.719 1733599.686 2499935.57 2798231.829 760373.6443 3154126.446 1941278.253 2638779.998 2899541.73 2934574.9 2633083.112 1096900.45 1993030.358 1810778.972 2486022.579 2540155.931 1948990.515 2245075.835 2664512.997 3428285.006 2489736.118 2610968.797 3567619.419 4048474.729 3155294.28 1920078.31 2962252.749 2859536.951 2101513.567 2462474.341 2127128.304 1487758.634 2157581.915 2205696.857 2203222.601 863858.759 786677.0092 2897978.767 3709884.812 120.9481_150.3 C12833 235-Trichloro-ciscis-muconate M-2H Unique NA 120.9481 150.3 4 120.9542_29.1 0 0 3447773.801 0 952107.5568 2896841.198 1971733.184 1760121.735 1271113.124 1546457.867 1379390.478 3011847.317 2618435.078 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1278997.067 566956.4625 1195221.963 1512885.343 1124794.98 1681830.693 2694964.041 2188602.184 1132417.267 1061263.983 1679943.602 1104185.464 2689942.557 849038.8427 1411100.881 2935613.372 1057834.551 1642947.445 1038558.524 805143.7952 1180064.869 780722.0062 986693.8564 2075750.832 3252281.558 1402900.137 1545387.15 923453.3794 1077191.279 952029.2871 1311179.301 2885763.948 1542160.437 532494.289 1979589.554 741490.7792 1202446.56 0 1758840.868 0 0 65859.11525 103522.79 1924311.408 1355924.495 824348.2339 2451206.895 3546651.497 3163556.173 2122149.716 1186968.787 693522.509 1152327.677 549644.5619 902430.0208 1005868.952 1420399.313 1277735.377 779654.9551 840599.8967 2060078.397 1851736.486 2420750.504 3093787.143 1114996.448 1947518.307 1102123.112 2327966.324 1142511.074 1146276.919 818641.5799 1876208.448 1085198.115 853748.7976 4527961.011 1061245.525 1459759.387 773806.3986 2896598.853 1207589.682 994641.3639 773117.3873 83235.34586 1998850.656 1810140.944 0 120.9542_29.1 - 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235733.6335 257659.0851 197547.1808 482217.8266 410501.1725 144722.3655 184470.157 229360.9913 0 413487.8564 0 132541.5092 149284.1486 453529.2648 214595.9792 222179.1482 176586.0373 239634.8068 195602.3144 264215.1869 316931.5604 307014.5755 188415.2266 252021.6465 219671.363 199657.7707 258253.5439 209243.0467 299219.1419 228019.7056 0 99168.56283 231957.9059 237193.0352 230308.6614 169316.159 279005.1384 189328.11 346357.918 170697.7021 192399.1987 270451.0961 226456.5341 221660.5225 251897.2785 346729.5633 250377.8728 275614.3764 270293.1742 160635.1957 201858.6477 429292.8117 310433.4206 0 612210.8703 178835.0567 0 0 0 151431.0002 90952.95148 285619.2107 170239.6272 173454.9451 195373.5641 241829.3862 292612.3745 265914.467 278181.3752 402950.8788 166608.7633 255035.7606 273772.2513 223338.0914 262274.1204 163176.359 335795.9826 232379.1831 218982.1384 320939.2771 238745.1331 92422.09501 315455.897 240028.1783 325772.9219 192400.7328 240688.751 244251.8813 176488.7366 225138.114 163649.4788 256101.5501 235710.3255 259609.4774 225241.4079 328797.0614 297528.4851 287671.2026 0 0 0 829815.1377 120.9756_76 - - - - - 120.9756 76 4 120.9788_230.2 0 0 0 0 409705.6633 725280.8012 285329.0739 476096.3828 815441.8341 1282299.075 1234778.901 731300.8702 699902.1977 1270826.146 467182.9473 1225281.262 675876.0789 403509.5841 659598.4438 446871.4801 1406042.345 976428.9871 1159259.847 700585.4977 2245677.766 2018249.482 607889.4564 769685.3634 691010.6555 659629.8434 759518.107 838748.3563 740909.9926 625969.5401 751632.5023 614807.7249 662018.5127 870173.8192 485078.9548 916508.3006 707162.4044 1206418.206 1293513.895 1145308.37 2668113.882 2772015.813 0 0 0 0 213489.8875 0 206476.8199 352980.7828 990406.6945 394030.2146 961615.8043 706343.7092 878628.8989 661000.9436 2809308.879 1107643.485 713425.5448 714333.5378 731149.873 517671.3479 763375.7697 1075936.744 702650.6102 716702.2151 782849.0137 753957.9428 713105.4763 748121.573 758892.6872 1271571.234 778236.4604 1183419.933 708141.4418 690602.6177 884452.9584 675886.255 820241.853 1080122.257 758103.5526 628826.8352 522560.2469 714214.2549 701493.8637 1412044.833 643543.1978 866392.8554 1478590.232 2079244.339 698489.2942 245307.2087 0 0 0 0 277512.1402 0 733640.6244 266954.2024 148512.1266 682267.6078 730584.5183 550212.9676 624232.4489 676906.1071 1081047.183 535018.2448 1936356.595 1128675.096 602717.1239 471326.5421 1054693.235 733501.9795 1087860.229 1116788.407 491979.9861 338897.8142 716798.6477 965554.6937 740832.8298 1257569.224 171180.9944 1155130.915 1871466.121 890195.6825 1543790.679 1021073.532 1184753.586 709009.5928 1353156.022 626033.9875 362689.3677 843405.1342 1404696.427 1348401.938 1743964.783 2115106.676 238126.4144 895468.8393 0 0 0 0 243640.7412 165758.3291 566670.0818 183167.6161 161236.6001 152925.5734 848991.8047 1087318.6 946207.8828 620583.9323 226107.0532 654802.6962 1455592.084 2005471.819 1756977.024 899719.7296 1072833.284 1314211.74 533855.076 284511.9435 306585.9932 1058130.404 1548191.625 475049.8557 463738.4089 1189458.655 1827535.671 1900281.199 1933652.174 612251.5327 514500.3112 1605092.469 1698704.481 778400.2765 1319495.493 1233530.58 1043175.159 794791.8867 1760492.311 0 0 0 121783.1306 120.9788_230.2 C00288 HCO3-;Bicarbonate;Hydrogen carbonate;Acid carbonate 2M-H Unique InChIKey=BVKZGUZCCUSVTD-UHFFFAOYSA-M 120.9788 230.2 4 121.0045_30.2 552371.9949 810889.3836 1933058.795 1628163.643 103549.4951 142632.0449 180404.708 277089.5549 115493.2221 106514.5498 102725.3197 94666.2608 114577.358 102558.9848 145576.6486 104405.0288 261364.4373 717318.8837 80081.62749 102247.7887 70449.20473 692311.3964 94756.58606 386601.9531 102176.2102 73447.15145 104142.9151 253013.9516 129763.9325 132055.4675 161343.0091 71628.54595 1745073.851 77633.30149 304534.1202 98452.08244 305730.5039 329487.5828 305834.9745 119386.4116 116096.6972 120468.9514 104171.5465 101657.0956 82939.31441 428864.2931 1763780.384 1661162.019 480311.179 1439733.923 1524064.284 1572656.781 423464.089 422844.9486 327545.1506 336665.9564 267743.0841 95809.11055 405073.9331 0 0 0 76180.67394 270520.6019 234156.2145 171176.8787 159822.1049 166756.7581 135530.4269 129207.8824 132051.4981 270964.6531 134010.527 103464.512 128650.621 131595.1414 136542.6388 115291.4638 103268.6794 123014.721 147753.0871 114568.606 134117.0572 106321.8394 82976.97858 103790.4308 96053.28601 74005.77207 0 0 117715.6391 714315.551 108674.4673 134497.999 1370101.553 1356537.422 652486.2481 589994.6311 1247390.252 1185610.46 0 0 0 0 0 327139.1165 0 0 0 627907.6733 34633.42554 0 0 0 0 483100.4347 0 0 0 0 0 0 1159847.669 0 0 0 0 0 0 359322.6763 0 506977.3739 0 0 820562.0938 0 0 0 0 0 0 0 1213667.482 982675.6578 168560.901 288509.4556 911426.1253 839776.6953 210587.3636 0 137010.1537 0 340678.1742 0 0 30561.73895 240315.0803 40987.42148 0 0 0 0 0 0 258583.4738 0 0 0 0 0 80621.36349 0 266038.9461 0 0 0 0 0 0 0 0 0 37801.36725 164629.0274 0 585001.0954 0 815123.0092 828925.7284 311304.5472 0 121.0045_30.2 C06452;C17206 (S)-2-Hydroxypropylphosphonate;Uracil 5-carbaldehyde;5-Formyluracil M-H2O-H;M-H2O-H Multiple NA;NA 121.0045 30.2 4;4 121.0152_91.4 0 0 0 0 801072.7525 707475.3973 0 166277.5154 431398.2003 494807.1374 356435.1053 464465.6519 338052.3827 678209.934 0 0 351373.4788 0 342377.2704 328058.4734 451749.3512 0 794766.1121 0 1291092.797 297886.9545 158667.039 493242.6642 288623.6093 409375.3314 391720.5731 289972.943 364669.8761 274134.5205 392797.8952 598661.6391 359396.035 607685.7961 121236.6765 327990.2267 134041.0479 0 572064.9448 309132.3775 1058336.298 562036.5871 0 0 0 0 100000.0113 205498.663 83878.96035 140678.7316 170635.3245 1048653.012 125262.9592 0 159949.9434 1091788.167 661806.6667 593060.3087 311596.6693 0 0 0 0 260151.8374 0 1393932.601 411721.3127 166719.0588 339276.383 179465.2954 167084.8516 306283.2088 437635.6724 0 641337.4417 379459.5849 0 870648.3259 174955.2428 111277.7874 192902.4739 470389.1604 117991.7834 818401.7564 142663.589 311463.3248 130475.2282 152799.7242 207906.9382 305532.6933 144551.013 72224.53455 0 0 0 0 234092.7869 226460.3865 211266.3206 2090431.406 193143.1007 265351.8147 692464.8964 257223.8623 356689.9809 223080.6565 171189.1657 146387.0333 223405.5047 347764.3206 203315.0006 163977.2894 233128.6684 379302.1986 173459.6279 367235.1803 225098.8452 355260.158 309597.8213 203252.4433 196930.0666 382958.3257 306076.6217 369959.0808 470317.3565 279424.3467 289185.7399 180691.3344 272757.7004 116052.4635 423811.9272 230681.1649 143374.8785 365860.555 536275.6551 75558.25985 752499.059 295250.5277 0 0 0 0 0 0 136399.6229 487699.556 310429.0394 574350.3023 154131.2233 258038.4799 328422.8239 201631.3874 282228.3993 233041.6654 254223.6075 224937.5888 435999.646 489553.4182 210168.8574 227733.2918 251935.8466 274289.3407 258521.6566 340983.9026 318852.2856 364992.8835 202773.6253 280565.0786 161341.9789 268267.3211 483938.5103 226567.5521 394688.5411 364279.4902 238190.4542 218330.0459 170232.9867 303154.8542 292332.4031 280699.7717 204925.1769 339811.5925 249191.6959 0 0 0 0 121.0152_91.4 C15629 CGP 52608 M-2H Unique NA 121.0152 91.4 4 121.0288_40.3 9687803.593 46685853.89 141102312.3 134325706.3 2021944.826 2451324.211 1650728.206 4343124.804 2247690.989 1359780.373 1795309.544 1667444.165 4581639.184 7361285.311 2219959.172 1843812.935 3967434.914 10780743.63 1649435.268 2195701.839 6286301.132 24564205.59 6624141.435 2695198.162 2771159.716 3149384.75 2986922.117 15681377.43 2021934.577 2816201.947 1696668.012 2133428.882 118477980.2 8965212.836 1824343.011 4517699.705 4971564.98 3230616.451 2151321.452 2543746.519 2256457.656 2419658.232 6180896.142 2604362.433 2704278.456 3266977.339 153531576.8 161389221.8 52053264.67 42398165.74 169184718.8 139769399.8 2502051.572 8743840.318 23379982.19 5731046.994 2079339.507 1868510.835 5660235.062 7199550.269 2240705.014 2675149.381 2850950.599 37159807.08 31755719.45 2096677.565 3724002.086 15344074.57 12939458.25 12577308.6 2847771.872 2334539.626 3315033.006 3856363.664 3770599.85 3773037.537 2254128.99 3360297.538 2295835.393 10286007.78 10127958.13 2427442.077 3701349.216 3780168.003 2574853.939 3918947.071 2900657.817 10394601.73 3500565.08 3983217.888 5676904.195 4855512.349 4238008.766 3832457.847 148691187.5 156117729.4 47211716.03 48540380.5 149533197.3 148823328.1 1926431.915 2254256.994 3758040.613 4580117.891 5510803.583 3378916.365 3264807.764 1915084.717 1528335.402 25903177.74 14997678.41 7579873.345 1956568.884 20632401.04 5265522.707 2531291.521 1429167.286 3388698.84 4711150.339 1991204.431 2422717.748 3120279.582 2905730.472 3205198.75 18042123.51 3868527.201 8175268.151 2496035.408 4104377.496 56528584.94 9179951.211 3748538.639 5652048.129 2873376.531 3021840.178 2560128.215 3159177.985 7222110.69 8670714.171 3690373.529 2917573.194 1931916.049 153091553.4 158587117 45260883.94 52318715.53 167971089.6 151937379.8 7996924.799 3984435.369 3814187.573 3943585.459 4776260.528 5005679.353 8247274.968 4071697.897 3966867.215 11679227.93 4218030.857 5473956.095 4635684.283 4087504.849 9853236.244 8067336.588 4315752.817 8821604.683 6104472.59 4684995.68 4914582.797 4630703.979 6834183.693 4735960.875 4578015.4 4770348.379 5054908.306 7317099.177 8432296.14 5095434.869 6315405.409 4186367.033 5579906.58 3433653.652 3924239.84 5391168.239 4798195.95 4678930.745 4828520.625 154714990.7 136216839.9 43158377.97 12830775.55 121.0288_40.3 C03067;C03067;C03067;C03067;C03067;C03067 3-Hydroxybenzaldehyde;Salicylaldehyde;o-Hydroxybenzaldehyde;2-Hydroxybenzaldehyde;4-Hydroxybenzaldehyde;p-Hydroxybenzaldehyde;Aromatic acid;Aromatic carboxylic acid;Benzoate;Benzoic acid;Benzenecarboxylic acid;Phenylformic acid;Dracylic acid;Tropolone M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA;NA 121.0288 40.3 1;1;1;1;1;1 121.0289_197.6 74943293.03 59402428.23 54686867.67 50193104.31 0 90689451.04 74774536.16 79043406.47 71213110.02 64195482.04 62888694.21 55709836.34 60800445.63 79097405.86 83394283.26 77087809.37 58633992.44 57093292.72 50028009.58 35202123.84 45532153.06 44628539.29 45182697.76 45785346.92 40536801.85 42398484.77 54350294.23 77653090.13 70511798.65 25520656.43 57440961.9 34402784.89 34974380.02 40227527.66 41978148.31 26896662.11 41299851.48 42018028.36 34810623.77 44530498.11 57797727.04 57380913.92 65091401.42 56761226.28 47417969.91 38102817.48 23575937.38 25181683.9 22891001.07 44086999.6 44611663.81 43755104.89 30140996.28 41464217.56 46615304.91 84928488.76 68711502.78 65695679.84 53486508.95 42824424.28 60018942.36 57045978.96 41066521.59 0 20023337.69 11143780.42 32105182.28 12626426.45 77586207.6 40346950.11 30078224.45 18076043.6 41066095.79 0 63906927.93 36140109.39 74486351.61 64005345.67 60381647.94 63519360.9 73555117.62 32341040.33 53003695.26 36909044.99 46126645.68 56717418.04 51425031.15 53909527.29 20454638.98 44930373.95 42315989.15 37069574.07 51644761.82 32810774.08 54135532.21 42073901.46 40004072.81 37656457.8 41409787.92 40831158.7 0 46001960.27 42883119.87 43644584.45 63097358.35 51080736.12 0 45261418.17 66971020.55 95375209.18 70946883.06 77679037.09 50604587.18 58570704.29 72933902.81 67231677.58 57016362.93 39967472.9 51925019.08 40148060.4 44210405.3 49387848.97 46227857.11 48662524.24 51933730.99 41361781.14 62364310.32 66920587.64 57091741.11 71633593.07 43884954.41 44350977.28 46600338.18 40717569.97 47534801.83 43457046.83 46340240 44899089.42 43334339.34 58768812.66 62192592.98 72390590.41 48242625.72 61043669.66 38536945.59 31931582.11 45155219.76 46286319.29 45501779.69 4542709.361 31288610.82 49045871.89 54014774.96 56867398.69 54561886.4 29246438.76 58675378.03 43066602.24 72672102.05 58886817.12 53943250.39 20601265.38 19495292.54 0 39400718.36 36364381.06 56834631.14 41611610.96 43758882.29 78741071.94 82905688.2 68986025.47 61625243.67 27964888.71 56194162.73 43516641.5 53354930.65 22382365.44 28020200.05 36192927.86 32083092.17 50415410.32 50238630.85 83094715.54 52873471.63 37013004.38 49934712.49 40837909.34 35357362.4 42555554.25 44346678.31 121.0289_197.6 C03067 3-Hydroxybenzaldehyde M-H Unique NA 121.0289 197.6 1 121.0321_187.9 733387.2137 416344.7447 597295.7636 503235.4345 1049636.208 499780.919 673229.2569 825552.8777 392118.8149 220545.1341 220061.6539 454739.5069 478054.1943 521257.4192 802538.0544 593840.4883 343178.1563 512661.3993 253570.2014 297525.1126 832276.7731 441447.7265 509051.6332 472119.4683 452420.3721 645456.6235 586742.5226 570879.3568 641878.0088 567583.6376 885634.8554 570554.4196 288121.1818 456424.7229 583615.4769 410545.0083 488587.6808 479335.4549 482555.9549 0 613133.3497 223818.3129 562243.5745 564468.7485 814486.5246 545050.7749 184398.593 450987.4066 433469.6698 643005.8217 271059.2321 151765.6369 652537.6127 929933.5905 947857.2563 876324.0213 610130.2064 255000.7124 742798.9186 774796.2548 679613.7814 606737.8191 314977.1211 0 406830.1369 331497.353 337053.2892 409381.8661 595446.3918 302813.2289 780458.2139 409688.6482 613954.893 801858.7432 569305.2757 706014.4823 481243.0877 444901.2111 469669.161 446146.1238 419284.3948 735959.0805 722450.751 349916.7608 390870.6288 398289.1461 614179.251 560075.6498 462958.9444 635573.2821 449173.5875 279726.2532 437321.6076 389175.9742 390496.471 315653.2729 451650.7587 486218.9061 360196.1754 414795.5462 476591.7419 767734.8644 685957.0271 707284.3971 389410.3243 317482.4157 673205.1977 764157.5162 384965.3669 548852.7044 507388.8902 668072.6709 270290.7112 481076.4432 766593.8171 567127.1469 665690.8191 447176.0914 429288.1582 501817.1933 330303.2007 320808.7812 47729.25985 569628.2303 584191.1891 534609.4853 310486.8937 610189.6593 656367.2983 638596.2122 705403.7159 359812.2494 343769.2279 655007.6596 372330.782 349425.9768 840109.2957 737585.939 300352.5974 502840.5986 291505.2085 530178.0408 650065.9035 585626.1425 734878.5848 558981.3624 619324.9976 500288.7637 765794.2067 569065.7882 302741.8155 708435.9774 507525.37 685670.8928 432892.6258 577823.2699 612619.0815 896559.3512 341007.2059 776946.5648 343199.4154 717040.1486 252137.985 581095.6416 293753.276 354942.9582 284349.3568 530590.9607 474355.6983 737503.3914 553636.4595 341813.2874 562538.9529 535912.2774 592223.9768 729791.5661 268275.3376 825220.1626 512635.2841 361462.805 627118.5011 1080383.915 640501.0688 541771.7097 467790.4261 585158.589 394779.8907 0 336523.8558 476399.8386 474992.9634 121.0321_187.9 C11262 5-Azacytidine;Azacitidine M-2H Unique InChIKey=NMUSYJAQQFHJEW-KVTDHHQDSA-N 121.0321 187.9 4 121.0532_29.6 1050932.547 588103.1309 1715844.484 1943136.843 85609.27102 306857.847 76966.73552 84164.07662 292705.5287 102651.9782 97172.49081 166431.2934 81159.16424 225647.6429 119675.0432 102594.3835 204265.6905 330382.4558 124620.1981 100778.652 87543.18815 539571.7651 78665.94589 69500.39716 102194.5497 93687.17863 73684.50294 323523.3588 102589.7226 94287.09577 103492.5946 85362.57923 1699591.457 75667.69185 86518.1355 89501.90763 58927.60661 71409.01257 72603.52017 82343.68432 104727.8846 428422.2999 99603.4536 118496.1827 70532.44107 0 1761361.949 1706884.679 422876.562 1315777.82 1467368.377 1481006.816 94474.56004 80689.61367 507874.4508 398767.268 105343.9839 101940.7692 94219.4186 277152.8394 1943227.589 386798.5433 102745.8933 202996.5453 211437.9729 147078.213 151269.1105 153658.0715 136730.0351 151515.6143 124285.9102 86030.14255 101502.5771 136326.0612 292094.2276 173109.284 142644.4661 125909.4469 119049.1986 116075.5384 123290.2606 98273.11108 119069.1315 109749.1603 72754.81463 68167.25198 204052.8242 90304.59217 97657.01759 0 223713.8307 354865.0011 0 0 1309512.569 1350796.978 540137.2184 1282815.406 1008456.859 988620.2981 25315.15058 0 0 150916.4744 235769.9659 0 241961.587 44392.38689 23529.88814 360696.5767 53787.88174 22299.82252 40937.1709 41139.11732 36872.37591 25013.63336 271815.532 2089048.156 445480.1037 0 0 247546.434 0 0 241647.4481 0 1073284.776 47621.65973 51102.74231 401784.2588 23151.2386 0 357255.229 0 0 0 416812.1265 0 0 0 0 42564.27315 1078589.61 852241.6424 246581.8905 395393.8247 1074955.403 1208645.381 0 338726.7321 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365822.1919 1112745.398 1106326.416 86649.98541 0 121.0532_29.6 C07522;C07973;C11847;C19231 Etomidate;1-(1-Phenylethyl)-imidazole-5-carboxylic acid ethyl ester;Piperazine;Diethylenediamine;Cyclo(L-Phe-L-Pro);(3S-trans)-3-Benzylhexahydropyrrolo(12-a)pyrazine-14-dione;33-Dimethoxybenzidine;ortho-Dianisidine M-2H;M+Cl;M-2H;M-2H Multiple InChIKey=NPUKDXXFDDZOKR-LLVKDONJSA-N;InChIKey=GLUUGHFHXGJENI-UHFFFAOYSA-N;NA;NA 121.0532 29.6 4;4;4;4 121.1016_61 665938.0924 1408780.55 946785.0261 963206.2365 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1034750.903 992994.1239 1528983.863 1027900.786 1088614.23 1118679.85 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 861570.1884 846737.7037 877652.2552 805353.7898 783948.7531 789496.1712 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 747964.1814 733871.0907 783781.0868 879083.9279 863880.1111 802048.1147 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 776253.367 805813.2501 919639.8152 849358.8739 121.1016_61 - - - - - 121.1016 61 4 121.2601_229.4 0 0 0 0 0 0 256466.1104 169722.1976 340096.3297 224749.168 281289.7313 328658.1653 218055.5688 127060.0101 393588.2253 103568.258 352442.5337 313883.3616 247840.024 257467.6247 288203.3733 0 257161.9451 0 120899.3907 0 159723.3109 0 208106.6127 0 230814.5709 169116.0637 218640.8016 231385.289 287110.7067 0 265045.4594 593781.9382 184485.3895 243863.2865 377263.2517 364046.1656 227594.6298 798083.8917 579615.5907 362633.595 0 0 0 0 0 0 0 0 0 571384.5162 0 414387.9225 571223.8103 440806.1434 468504.7714 442861.6946 201314.5663 0 1112751.268 150077.3231 749453.2384 294018.3067 302467.5957 295894.3737 155544.8183 369434.8053 288249.4878 280638.2278 259033.3242 129484.2554 344743.7364 382843.2697 372351.9673 411727.1039 441560.7626 441731.0759 363044.1243 397498.0785 418936.5991 339987.1902 416951.3568 452662.1362 416316.3937 289681.8667 437234.3668 356616.3238 267740.2667 310097.6338 0 0 0 0 0 0 0 0 0 0 0 502342.1592 252391.659 0 0 291100.3525 145627.604 318124.2857 310732.527 94264.12258 285459.3827 312597.0534 0 327321.6286 398844.2095 108693.0985 326318.7237 300063.704 384884.105 227892.4634 118613.5933 257804.8575 380154.2206 1246117.288 0 303263.1662 243854.2311 155822.2242 0 483914.3 338960.183 352965.9011 574692.4477 259888.5657 355519.073 78882.89054 330113.531 316841.7759 0 0 0 0 0 0 0 0 0 543342.4215 0 716376.5479 364634.5775 299639.8669 0 0 174678.5125 188638.0827 231252.4552 291917.7451 259763.2401 361894.2022 152544.9457 388325.0285 361253.6081 256369.3254 194023.3611 1003854.21 291819.2388 237901.7286 282606.1733 337174.998 180213.8763 271808.5122 193904.2231 0 0 0 0 246557.536 325266.2592 216750.1904 148737.5879 229135.8855 178231.8172 0 0 0 0 121.2601_229.4 - - - - - 121.2601 229.4 4 121.9434_201.5 474255.3266 263726.9434 190447.9044 249061.3409 607736.0466 956068.4176 1566608.509 2890106.086 2272610.338 2741115.965 4230178.3 3810865.603 1111349.187 2820512.955 1907904.615 3610228.716 2596771.072 1750582.185 1974350.782 1914972.748 4195669.483 2639008.579 2455183.463 1730339.919 6469784.542 6525722.239 2307536.953 1980043.201 3857455.199 587426.0605 1112200.249 2629383.274 5623852.942 1192578.352 1839701.959 977953.0574 1696506.188 3708206.385 1775927.314 1826020.749 1478833.283 2851839.893 3008030.54 2764582.288 4638876.847 4609341.78 221007.9016 192348.0333 223766.8261 0 0 0 55427.44135 144120.1841 540111.6196 0 2202649.479 2255193.418 1902234.041 3090448.844 1814121.858 3425750.57 3280258.525 2226279.28 2660465.021 2923685.842 3014533.537 2692504.518 2647732.61 3277724.708 867491.5982 4279442.607 4193881.079 2855503.399 2250769.121 3582634.541 1726768.868 2929062.791 3430900.565 2905572.456 2203671.498 4131027.815 3219304.159 3642758.333 1454742.649 872333.3774 2274614.71 3468805.69 3198873.659 4726215.804 3968701.189 2577994.443 5102845.979 5140140.528 0 0 0 0 0 0 0 0 431879.79 0 1445029.961 2035032.271 2230768.144 1667679.576 1260272.09 2231431.738 2868355.757 3805525.564 2083081.7 3229204.632 2272513.652 3545789.195 3137666.738 3164408.645 2215592.277 2934588.594 3911837.37 4020017.125 3408065.718 3385761.727 3374857.985 3813251.008 3448873.474 2813673.848 2944684.108 2722906.62 4562316.698 3871761.639 2275951.212 1545663.446 4700401.546 2748512.603 2423396.958 3846301.586 3551411.389 2701416.469 5287801.292 3527781.507 0 0 0 0 0 173647.5793 216215.8015 342631.5057 744698.4908 1034997.116 1353508.794 1837375.579 2886235.325 4047848.413 1416640.159 1136866.707 2115315.807 4523895.346 5282139.206 6222289.818 6525746.14 3729118.834 2691517.158 4363772.329 4061988.879 3197281.793 4698086.523 1637575.344 2182845.532 1285056.309 1279148.872 2017210.055 2244747.206 1320364.68 1656753.609 1221231.889 1908938.2 1695297.543 1766087.426 1390612.514 1059630.291 2575178.527 3309148.774 3491332.944 3361831.207 215663.1783 235990.7125 0 0 121.9434_201.5 - - - - - 121.9434 201.5 4 122.0241_216.6 1211534.959 1327693.12 1227970.323 2385488.255 3132305.661 3249517.134 3359111.801 3068827.525 2156500.704 2417525.332 1710399.365 2253212.165 3096192.279 2402927.883 2068467.618 3718962.284 3066445.067 1003314.513 3062452.29 2150298.674 2180877.593 2763699.428 1850796.336 2092721.159 2538881.744 2877571.122 2063597.809 3364833.714 3089575.528 1424143.317 5664627.223 2002265.147 3834812.723 3944012.742 3227744.794 1876465.301 2890932.827 3121735.63 1614774.077 3655192.776 2327893.258 2288599.705 3958495.261 3542798.664 1710964.304 3554439.004 2484032.126 1144296.497 6297962.079 4987004.837 3214779.357 3839850.256 7036141.106 1652093.649 5572261.609 5609781.016 3234225.876 2985208.51 4534269.994 2428202.54 3922617.591 3559483.189 3193299.733 2801885.527 3170260.689 1575421.1 2539961.718 550932.5681 2096129.339 1658147.349 1907016.084 2204464.259 1724771.735 2117946.404 2083439.195 2206821.514 2712700.165 2599820.514 2432671.143 2853342.432 2364814.961 2047701.248 2792923.248 2861350.391 1931895.495 1969213.405 2655126.725 2352771.908 2015306.294 2028028.157 1100394.599 2697132.558 1619356.723 2754644.674 2198991.187 1938934.028 1855336.988 1855270.959 3168680.305 4780839.184 0 3812823.134 6169992.651 3377494.258 2218113.754 2678311.884 3230053.657 3198570.461 2448701.822 2847529.564 3035181.274 3009633.328 3412716.689 2553650.685 5038656.41 2805862.617 2288723.693 3324389.174 2636514.852 2369483.181 2602165.449 2830507.089 2571440.618 1872431.228 2758408.297 2502621.218 1436525.276 2536587.089 2843886.805 2706346.063 2220279.917 1840367.397 2337118.258 3045897.225 2480736.987 2498241.051 1993351.017 2625205.02 2419893.857 2221386.425 2513993.324 2195769.878 5900339.918 4351314.88 5850181.108 4063628.816 3133189.815 763455.8809 4471993.155 3105329.772 2258894.018 2994045.156 2296700.847 2843255.252 3140067.742 2983137.959 2969567.905 3410825.01 2494113.279 3171378.547 3127376.499 2213121.882 1879899.72 1784405.453 1989914.647 2645062.393 2805459.724 3247545.949 1848328.994 3385529.607 2239111.792 3241122.717 2278916.221 2739942.423 2119385.736 4034912.231 1787638.009 3333176.525 3010198.463 2752436.565 3055394.418 2619792.25 3289053.158 2473496.448 2085112.432 2108193.191 3304015.55 4288919.405 5408418.642 3018187.368 2530820.596 122.0241_216.6 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 122.0241 216.6 3;3;3;3 122.0241_287.3 496141.7745 1265539.859 868676.1269 970526.3416 840476.4036 547616.6725 630917.872 831758.8976 851377.9469 782730.4449 772107.8421 742986.173 805505.778 902943.2456 793592.9435 878525.5756 656071.4102 724666.8528 726869.5329 818634.976 957377.7973 812736.7739 611091.2881 856354.5549 1009669.115 1058901.585 749941.746 803111.3922 1030507.342 863792.3818 957296.5422 858704.6198 877535.0378 531640.7338 720257.9749 981490.8488 727904.7434 848379.9522 862695.2628 893088.8724 737391.5342 1085455.805 858081.3126 1065739.672 785640.5013 1145143.795 696568.0828 545994.3855 1722907.649 925901.705 927640.4752 1342554.666 1384258.911 1401506.806 902758.5549 1256085.595 1361688.518 1175251.846 1153443.215 1139815.127 868908.9099 899801.7026 857024.5119 784483.2328 522226.5872 737133.4169 618498.738 940028.7516 850428.583 461404.8897 524962.0446 717425.1681 800258.4416 837178.0963 824779.9802 992879.0015 837729.9437 565468.7072 656453.8241 492118.5165 708602.9901 760716.8969 727736.432 923204.7867 938517.9361 629083.2607 842877.7858 664638.0567 822444.6737 349072.3816 976114.8954 967218.509 1049029.266 692654.7652 438694.2797 1039823.747 776188.7127 510628.8612 992692.9088 362050.3168 693926.1049 673259.0145 840736.7039 558606.2832 705132.3454 1192971.103 678361.2458 956702.4686 297308.123 566548.6779 1021022.368 1049174.512 1032558.255 1049365.707 686922.6817 1079074.476 767652.7228 973889.8817 807823.7726 1008172.407 1002225.587 938363.7224 1046866.641 571385.6307 760868.6012 1077622.297 1149068.804 897402.5624 1051627.775 1106153.014 743612.4829 840314.4096 1001214.44 891471.7043 900769.119 1237988.995 822653.6938 1096656.424 144150.2705 1138333.09 947756.561 734187.0266 915948.4654 1123899.612 1057586.046 911454.0019 1512767.328 1008108.856 569694.1809 818289.4678 810954.093 597895.7105 739146.4522 907619.1208 948902.1893 643515.643 851791.9362 869814.0571 881470.2324 858147.7083 581856.0872 784069.4987 732728.0327 599472.3382 930231.3727 964453.216 899395.7049 898968.1494 873193.8071 954070.0691 612214.6706 771272.2829 604753.4654 608475.0992 956747.8463 729625.645 921123.6638 875389.9486 831712.355 833499.6817 914087.6047 621394.9327 732660.834 866399.5029 521281.6175 904448.1956 1030475.605 1301209.54 1551204.756 1624931.444 788382.2675 122.0241_287.3 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 122.0241 287.3 3;3;3;3 122.0322_215.4 2509932.85 1692985.901 1104118.372 559757.7273 1377570.248 2152511.252 1379437.604 1350004.989 982038.1075 1043922.927 994642.4318 2360050.415 1345048.872 2623596.176 2467046.302 3051463.195 1174517.635 1439564.943 1509526.831 711907.2481 1528199.066 1340092.755 582719.3758 1133174.004 1074517.352 1163202.556 1208906.367 1713002.718 2552797.05 1847467.555 2003697.379 741289.5809 1053024.261 1203692.454 1448782.804 634868.3475 949178.0592 516326.9882 956570.865 979647.4441 1552722.654 1729944.875 1120852.218 1320983.145 905439.5082 660013.1457 928932.4448 509100.4593 1014979.166 1077633.59 1077884.034 474601.9449 1330618.799 1151702.726 1483645.62 2851562.663 1877006.925 1117991.261 994721.4754 356354.8221 706051.5986 1149238.127 1033940.045 3186116.705 2849889.378 4072712.796 1864022.586 2607809.137 2813301.211 1338499.043 1940233.939 1068793.687 1036247.933 951613.9953 865822.3706 1187423.898 2560666.197 2159199.474 940974.1812 2528375.834 1929575.94 881344.5827 1162443.36 678590.4164 1205013.581 1313646.602 721210.6462 743315.0165 987520.7607 472220.9167 450874.9668 1213547.147 974392.012 1485466.256 875456.9301 538801.7214 774391.7994 1430854.758 1061137.56 1292918.835 1046668.181 1195966.423 827120.9806 1214854.898 1456023.834 1131042.218 1104715.204 1465461.687 3278764.037 4638190.009 3028118.063 1949262.171 1927558.543 1756638.124 1682915.353 1351514.448 525433.7265 1233066.661 738863.6692 763920.9139 522188.4188 904657.0212 514441.6831 660258.4074 762783.2291 706256.4942 1475359.633 2181446.743 1450573.161 1126525.821 1977647.496 548234.5335 665011.896 774988.6855 1106766.031 1110701.258 865605.02 645920.0119 673070.5704 932191.7244 2061398.977 1829181.384 1719151.32 2614623.113 1063373.304 1519481.381 1256383.032 2372711.511 1727982.251 1587060.198 661839.0336 1167262.62 1270721.317 1218005.658 1086499.669 2261757.485 2650433.202 3327338.181 1427334.49 722781.1728 878926.7384 587212.2481 651346.6489 1164314.919 625413.716 637776.5318 0 1225505.732 1262384.104 2615191.774 1168665.127 3176793.152 1438607.065 1741840.905 979448.4913 1019387.511 955633.7141 1524776.612 495771.1979 776008.1001 1320953.403 1507712.408 1822617.461 1693454.573 1927745.055 1403717.45 1222708.944 1181212.708 1461072.487 1123560.908 1382740.906 122.0322_215.4 - - - - - 122.0322 215.4 4 122.0322_268.5 1082250.035 1296092.947 1407096.143 544818.8823 918268.6083 981200.5158 665779.1144 625959.5189 316474.3067 549607.0867 626243.0812 597309.348 370383.4997 335765.7006 769854.1117 765252.1 657634.2527 422781.7848 352534.3361 398630.1514 371947.2131 512676.5302 399672.5252 205223.2601 511464.7515 376857.511 375128.9714 634047.9124 578642.4628 533211.1417 395699.9058 415906.6962 401497.5188 412762.7868 296067.5882 236867.7757 310549.7164 258579.3693 407542.3712 329690.3247 407699.2614 471748.9355 604318.1292 495907.8946 491726.4952 401364.1315 534311.51 167482.3076 851683.3561 448444.0849 1095581.254 1434991.727 423743.611 453662.6669 387358.7544 325421.5924 598111.3131 499534.1741 453780.4909 392813.6446 379168.8283 175787.3682 423344.9235 1074265.004 647478.927 883369.2616 702479.3222 629232.7023 477650.5859 409861.1664 452153.067 540347.4985 366426.0096 425379.616 397812.4204 423461.4273 720470.0964 553837.1962 605363.2674 509556.8087 591640.8919 474366.3645 422865.3763 294320.3356 354906.6466 396435.4962 370971.6413 434612.1363 329007.4698 297766.6064 238512.6641 297742.5135 284330.0449 595025.1152 1228533.97 209376.4615 1749806.678 606074.2488 507589.6091 900174.4263 410440.9566 491446.837 211942.9261 289470.4371 478862.0761 747116.368 359260.0093 488417.404 468277.999 602882.1504 607848.0126 401129.2887 624583.2793 715756.4276 415943.0061 496426.9028 436775.3458 480521.8726 517338.377 343001.5791 500677.1722 537285.3566 344533.5428 455156.2053 362572.5005 499656.8776 553805.2015 707847.3689 540018.5423 443383.419 547910.0156 347984.0122 440406.7424 267897.141 330058.3454 389056.5351 603277.485 452274.896 549112.9284 326233.847 415080.3043 507647.6072 2244286.613 1167852.456 510776.6347 1034318.804 705473.1889 891047.8047 511450.0615 534885.6338 443020.1712 463635.1052 536717.0382 348510.5465 503622.1947 481916.7579 717291.127 561446.7681 355266.8984 402451.9022 316936.5989 452740.5017 557332.3445 384814.35 474454.5017 375406.7619 398753.3515 459899.3233 704352.9011 597805.6739 591300.6327 502959.851 473417.2395 332115.0281 417158.2395 477715.2131 384475.1734 1101414.699 250293.0631 269361.4117 308397.9878 522002.8824 479274.8295 577948.0231 463445.226 558005.8575 397231.711 1752408.402 487628.7737 47893.65287 871514.8103 122.0322_268.5 - - - - - 122.0322 268.5 4 122.0444_25.7 827984.2794 0 2616851.201 4384400.882 2388127.712 2677581.169 2801996.27 3317794.407 2103850.649 0 2420017.768 3915725.635 3583757.345 4296412.969 1397863.033 2258899.175 2070505.059 3171303.923 0 2427800.245 765084.734 2008098.452 2179513.093 2854657.897 3409504.106 5111224.826 1636807.635 1425266.686 3694896.872 2737725.224 2203754.507 1743829.421 2865292.233 2457219.904 429999.6908 3451245.532 1301931.671 2229828.906 1726897.437 2628140.527 1637983.163 4014595.818 2275021.056 3374597.827 3061929.539 2258298.767 4127027.285 3364678.923 2002837.871 1063421.2 2035219.285 1395897.051 4221505.696 2164148.966 4624233.853 2809048.638 3906325.629 0 0 2451640.354 3661353.124 2794683.401 3211451.401 2158265.502 3532750.673 3578949.894 57109.35026 3821250.631 3971585.505 2314650.794 2674996.303 2089194.563 1498803.587 2365095.993 3626991.621 5182064.928 4381561.309 2580960.708 2389302.009 4233654.95 1542223.689 2465296.203 2059325.462 5225537.286 4420874.338 1147226.512 4083648.308 3508693.246 2121001.334 3753358.222 2972971.744 2682596.724 1435163.333 1575115.662 1512359.931 1705094.817 1779578.744 2197132.519 2225549.997 2362295.102 1349481.299 2737826.845 3695878.279 1564809.91 3676382.169 2023787.031 2558221.1 3128323.636 1711606.172 2557916.128 1388548.828 3239945.438 1763778.828 2083366.054 3176250.143 6420499.731 3509370.205 3378509.156 347179.0014 2758214.752 3049633.033 3916668.847 1600912.546 2258469.976 0 3621455.925 2496870.384 1329687.696 1633465.335 0 3441174.277 4658412.836 2274465.198 2861671.327 4211970.167 2597116.423 2959322.554 2429623.882 2961795.649 1465253.712 1864309.44 4235632.869 1795581.257 2442470.106 1474634.067 2406357.774 1595758.194 2325671.33 3403433.646 2046413.05 3629458.729 1220357.02 3493174.217 1987819.719 2974352.777 1596123.479 3728296.716 1226570.44 2450385.149 2467558.903 3545103.336 3403217.194 2166502.672 3345562.656 2301869.141 1829223.137 1476474.274 3284255.627 3127462.214 2968919.299 2180696.545 1044706.182 1802068.629 1936438.705 2281418.558 2071325.403 3722268.265 2719081.295 3964095.762 2326238.398 3369229.248 2759081.236 1836633.303 3551399.044 4047045.827 5061889.354 3441484.089 3170698.915 0 0 2662306.517 122.0444_25.7 C07672 Biguanide;Guanylguanidine M+Na-2H Unique NA 122.0444 25.7 4 122.3862_253.4 0 0 0 0 1462194.723 845539.316 662363.3713 516708.8147 1209304.769 763117.567 459453.0414 93084.01487 0 207092.6842 296862.0799 410111.7344 664081.1514 556204.8575 301181.4067 305201.4765 268222.5841 331554.8985 268706.4814 1218993.402 0 0 337933.645 298513.1536 268302.1894 1340948.785 352813.5786 343441.5238 321524.6254 423067.5037 248956.9858 594432.3743 354602.119 355349.8932 771997.6166 2060368.054 276721.5599 287528.3536 394234.1542 344653.6626 2479832.922 729319.5715 0 0 0 2705485.136 0 0 1106087.188 136036.6651 306438.6453 234786.3271 194454.3238 796512.9562 464630.5172 705976.2689 756735.3763 503244.3109 1304135.903 977458.419 583758.1787 776177.524 132513.6434 194057.1687 818792.2257 246860.3458 1458935.811 312995.6887 0 419207.8408 471752.0493 289128.6376 502491.1002 1133287.071 181864.4648 775282.1427 1695865.885 430217.6767 434315.8813 559889.45 328434.4122 573854.4638 197454.5853 1218071.51 267850.8532 146975.206 321441.2111 671611.2381 0 0 0 0 0 0 0 0 0 0 289564.4355 310886.8122 530133.0155 431066.5954 1070843.901 358415.6649 201821.4546 534366.8505 1035177.502 594337.6268 1051652.114 318058.0739 694450.6128 545083.8507 224968.392 525535.8415 1576114.632 178890.2731 1378581.301 0 1075723.131 763074.0998 320825.443 1584553.834 198363.3669 514004.8872 424293.8828 799009.8185 432873.5511 1803221.692 869899.8662 665741.2185 400751.3929 0 510998.5385 241631.0406 180650.0321 484901.4387 0 324041.7417 0 0 0 0 0 0 0 367974.5241 287290.3411 1311777.459 457379.5745 460015.7954 475266.8579 254336.868 1818196.334 1595401.219 642457.294 732164.1292 547605.1469 558521.4394 1245777.126 1693697.277 1167946.235 645246.0706 1145104.809 0 1493842.796 417296.614 1344046.926 0 392038.653 89153.65726 362585.6458 532639.9482 369989.591 57331.99592 208715.0873 428305.5805 325696.8515 125137.3348 775763.4766 905275.0125 138778.4825 0 0 0 0 0 0 122.3862_253.4 - - - - - 122.3862 253.4 4 122.8935_32.4 1322132.789 0 1016396.822 0 1567720.233 2178198.722 2660124.178 3427610.959 2144574.973 3269919.102 4041909.774 3835221.72 3788746.954 4413511.33 3229813.681 4769833.059 3883754.078 3783731.929 5405453.921 3894470.402 5949231.024 3334410.171 5516497.596 3852635.501 5090510.151 5049227.768 5097231.994 6913172.586 3409016.274 5785571.585 3433135.886 4297626.292 4995942.726 3213309.103 1715922.734 7518398.834 6055942.254 3460829.988 4734114.523 2726879.509 3639807.682 4740829.715 3202002.08 3305546.003 2999967.686 3067178.481 96648.64349 0 0 0 0 0 3175998.268 3809264.511 2750566.022 3859052.367 2499579.898 1965583.157 735076.1407 4364821.686 3268734.348 3380092.385 3541456.035 3488918.685 5498354.353 4131961.615 4797159.281 7235904.549 6669106.067 4601804.575 3199263.104 3651109.314 5227102.615 4350290.932 3603849.998 4974602.139 4228660.66 4628511.961 2919947.606 5146545.654 3921441.357 3828454.483 5167062.772 3897390.039 4908201.517 2335250.419 4792167.565 2664992.834 3798403.657 5421743.661 3239362.725 5355407.691 5505895.567 5569489.147 2589013.034 0 0 0 0 0 2366826.634 2878664.249 4407084.255 4384693.149 2745269.365 2443576.903 3937220.561 3367322.757 5566707.058 2409926.448 7387403.833 5840033.573 3048076.915 4722190.184 2598941.462 4857976.916 3502849.315 5148603.704 2422893.548 3314076.603 3627013.037 3638301.895 4307808.222 3148664.62 5132635.053 6642086.52 3264874.356 3237958.48 3470927.806 6390485.715 3900410.622 4257626.792 4331367.614 2131415.586 4120310.192 2492747.979 4854388.521 4484277.982 2889550.794 3146628.12 3893969.049 5344762.26 2463411.163 0 4129806.099 0 0 0 2298068.19 2598985.819 3200765.07 2650201.635 3431869.244 3149205.272 3436088.153 3917530.697 3955017.713 6772436.776 3461594.705 3827179.422 1792967.323 4601279.411 3629693.608 4365002.957 2535174.717 5506708.927 4712922.09 3719431.314 3228415.768 5439913.994 6986637.311 2509556.569 4415045.971 3453341.209 3357158.528 3995612.277 5932944.117 3710397.482 2304148.702 6643869.142 1584478.24 5590776.56 4426241.084 3263958.842 3161349.159 3883530.32 4087722.753 1792792.615 0 678474.6528 2785263.981 122.8935_32.4 - - - - - 122.8935 32.4 4 122.9749_176.8 4409321.78 1680269.626 1751520.92 1862912.257 1110511.477 1287358.155 945665.4786 576097.0627 1149687.688 1221676.143 889827.1395 1247194.491 710552.9732 1375737.492 932041.1402 675941.447 660614.9711 1809677.792 978022.4726 1228742.223 802807.0737 1358949.647 1094115.26 833890.1313 902885.3686 1285966.501 1027905.997 1057968.458 969999.0353 790202.5702 1165529.224 961046.8129 1137003.945 1013396.303 974451.7173 1237812.162 1090755.177 1464026.161 1226014.917 1045409.289 1258452.294 1089761.248 1014905.674 1539094.692 1475208.153 1195132.245 2457538.072 1148036.219 1183833.107 541110.1917 1254679.492 1622348.058 1123005.31 2087170.897 1419444.673 1053308.526 1481732.221 957755.4233 841130.8001 1164853.861 995840.9162 506263.3274 842314.1084 1710774.955 1781342.987 2089231.565 1910395.022 1373078.696 347902.8311 794326.3339 1026111.532 1511665.949 1069727.025 1260029.589 275153.4321 807387.7966 823393.7797 1174855.834 1372983.97 985223.2257 1628929.207 694201.1845 1565057.295 1121672.656 624229.0079 1803087.519 865532.6193 1299817.472 625041.8162 1405210.215 948723.2438 1091490.654 1301159.293 1814464.926 2393441.879 1086009.928 1713994.104 1500316.184 1151408.681 1716561.463 1645655.479 1699977.107 1516996.023 695795.1909 1285517.74 1205486.671 958083.5322 1254255.915 894844.9474 1046816.328 656048.0529 1735826.825 463086.684 1461123.002 1697417.23 991055.7558 1025265.306 963426.6043 1259447.083 1238166.332 1636638.305 1574981.099 970157.7231 861120.3063 1524781.394 589494.8064 1248452.397 1181701.083 1405884.821 1315564.334 867759.8881 1130309.82 1401791.701 1363815.329 917007.5308 2285350.667 2107793.736 1251344.489 1569673.932 1518265.308 545524.9369 1543726.771 1374306.563 1075586.534 1594132.829 1933981.567 1499293.173 1118701.914 1673092.575 1698510.025 1534367.097 1231959.337 910643.9609 784695.301 1017894.367 961328.5385 846045.2111 1501247.884 1417760.37 1052078.5 1261487.388 514804.961 1361218.108 869174.062 972351.0773 1157401.605 988444.4551 1254976.561 548700.6009 796182.7038 2735376.567 1383052.086 2005459.761 1479220.667 1564538.118 1264030.249 1586900.712 1350333.862 1171602.162 2021118.289 928654.5933 1523811.158 1150170.289 1227643.096 1276219.165 1682793.45 2014122.01 1922884.611 1288179.246 1466477.337 1089818.323 122.9749_176.8 C00593 Sulfoacetaldehyde;2-Sulfoacetaldehyde M-H Unique NA 122.9749 176.8 3 123.0425_36.7 0 19974309 24421779.46 25272641.9 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 25091129.36 25048828.71 21499808.95 15193063.25 21334649.29 22068544.18 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 9781945.138 15832555.09 14147825.07 12170480.61 21970170.48 21238668.84 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 14169531.59 15957271.75 10404545.98 14338402.85 21466825.64 23270882.29 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 17805473.52 22261032.91 14548939.05 0 123.0425_36.7 - - - - - 123.0425 36.7 4 123.0477_25.7 13666925.4 12902769.51 15184535.85 15531572.04 47672398.79 46626005.28 20813852.95 19447914.28 16611385.24 22569295.06 23449391.02 17371639.84 17793320.43 25998298.33 19909896.33 20198667.9 21278407.46 22723497.38 18463595.3 25198784.04 22874618.71 27612917.29 36444286.34 28729923.55 48341315.26 45219091.87 19854846.29 19548148.92 21097675.53 23836267.71 23766930.04 25349180.75 22747137.63 25198552.9 17856348.04 24316089.81 26312122.04 29643019.92 23773717.72 20208348.16 33687626.72 32034328.64 25534519.78 25356920.72 46802375.23 50559281.27 16670495.16 17219448.24 15065390.89 23841266.89 44473641.83 45308016.89 34694946.04 35108525.13 19706935.82 17126938.64 15843413.36 13417356.77 11936257.05 18745980.86 19490483.64 23028933.8 25895330.8 18027560.95 19180117.63 19249161.62 16762786.99 24091256.41 16579425.87 22845907.14 23642136.05 26652650.92 41461885.98 33191044.25 21673621.79 20224233.35 21409856.64 21792408.62 19428222.97 18142466.34 21067743.78 21937491.45 24612177.15 23710378.65 23834460.38 15439596.96 20561143.1 19989522.81 29273216.82 30452629.48 27851256.72 23795365.15 51280049.9 48143705.69 44973151.09 42276487.9 17605910.55 15721810.67 25827701.1 24946854.02 39190519.99 37368992.39 16409134.99 12388269.17 19618069.07 27879774.43 21850193.48 29726187.6 27700469.41 13334239.32 16383126.92 17796124.76 30856191.95 17755940.82 14644101.89 20991267.47 22725722.76 22245223.38 15740364.23 21429481.23 41321191.28 38291417.29 28070008.19 22625676.8 12580589.31 19222861.62 27459197.06 18946437.29 24560499.79 13308056.5 30523653.59 19801140.21 20587299 25808317.74 30312840.7 25375568.35 23779402.74 32407620.79 32189034.9 51279210.48 51774914.42 48237970.66 27085216.97 24428454.76 14770194.98 11592709.76 8689316.027 8462132.99 38404806.17 30699943.24 28156071.58 20233446.48 20387528.55 21862829.51 33076923.66 34117216.37 25138764.56 22768212.39 16276211.85 20277193.3 43896105.28 32921805.3 30109811.23 31303830.2 24743034.54 26300542.63 20190902.03 30197041.65 27383720.66 33318703.23 21915103.74 28511416.92 24160380.36 14787150.54 36838256.26 31679846.59 31891499.77 22580790.44 35509554.36 27559180.83 34050283.34 29681719.49 27882535.63 25985150.6 34299106.45 38518267.74 37841307.63 6787085.834 7766280.055 10342482.72 12789152.97 123.0477_25.7 - - - - - 123.0477 25.7 4 123.9486_20.9 577598.0661 1047162.23 0 953624.3309 571622.3125 581357.6701 571188.1684 578512.5439 594931.5153 572159.2902 583996.9392 497429.2957 498242.8406 578504.7505 565071.5651 552023.1027 552132.0189 552688.3848 583628.1828 538769.1632 572016.9198 625398.7729 508642.9101 575821.5729 562900.6546 548431.3399 532339.6872 567375.1518 613704.2546 591477.3708 571246.9033 578860.0112 600273.9204 600609.4126 601175.2825 534727.4796 529956.0766 597294.5972 545679.163 558497.6278 610474.7854 582017.4399 621317.9327 597172.3754 578640.6582 558258.8866 747669.2539 0 1323558.988 335542.9772 217162.6089 256936.9669 363611.4312 386837.1866 642100.6697 538992.0148 661629.0754 587360.9333 588845.7984 408160.3474 529228.997 523659.2715 651248.0551 748875.8631 700785.4309 706223.0235 618389.0446 524259.4983 657673.9778 674127.184 543562.1524 776035.9778 555771.7017 485004.1914 647366.4304 748997.3305 691781.4363 558142.9828 658780.8126 633551.141 737150.9983 668521.3145 661155.6487 835475.022 618826.3273 622168.1626 684895.715 822719.1655 621926.4129 659270.8299 696065.9773 650934.6099 581724.2526 675035.5232 403186.1085 409278.4402 533556.7923 376369.5459 430995.5499 375668.6549 472282.0506 397845.5517 630508.3374 589199.8134 721367.5995 651055.5111 740236.599 711304.0597 706460.5889 301321.3502 918966.013 479404.9314 765594.7592 584025.4427 542738.9421 653521.5684 672316.7899 603955.9645 578791.6092 655889.0715 548542.0775 463110.4538 549485.7752 575726.5186 698975.4251 654753.2206 512941.4383 668235.8753 770220.7501 577623.8246 741929.639 584938.8585 726588.2191 745593.7629 807565.6335 638252.8253 601938.6317 621553.6699 632963.383 678695.8342 558893.0212 578349.4918 474681.4875 395780.8688 275309.649 458193.0525 370014.7855 389375.8673 500443.8958 420266.2541 616696.0807 493919.1077 511535.2103 547397.7407 520378.8086 654757.4501 786473.8715 635961.3125 565472.1463 762483.4211 846611.8635 751029.0189 754275.861 643744.2122 638982.8117 580985.8947 525265.2585 463887.5631 467011.2601 683647.6805 590424.9061 526426.8853 442707.234 647216.3973 607505.2638 655978.1104 637705.657 629204.8338 940071.4066 709765.241 627494.7668 817824.4656 678317.5273 609626.661 828870.0767 543075.6003 570917.8275 455734.5932 430531.7344 319261.2147 620015.9213 123.9486_20.9 - - - - - 123.9486 20.9 4 123.9492_261.8 72478.03609 0 0 0 86400.8026 172151.6102 0 501822.4455 0 79761.87832 337079.9522 632894.2022 127340.4785 133979.3054 71923.70471 82588.37418 0 69497.44565 0 333406.8128 0 90362.45536 81510.68619 614619.384 147165.8856 0 0 79045.56257 0 171839.5249 909341.6275 0 69405.78763 0 114198.1202 76420.01305 0 184133.876 71829.90378 71237.8767 0 0 90802.33596 151903.2711 0 78925.75452 0 0 0 60105.27788 0 0 55555.52936 0 0 56593.22621 133122.1255 0 84146.41573 0 65090.30193 65880.43065 0 0 0 56088.80406 0 114561.9771 110587.2897 78465.11666 192643.2762 243089.1395 0 63050.22773 260072.6785 91301.84792 59087.47934 81257.51279 65618.1046 253933.055 105818.9914 72093.01459 898667.4753 342139.6091 739677.6589 752328.6726 270779.1299 80391.10722 476107.6326 209831.4362 729611.7672 221604.9344 751156.3305 178274.3751 65507.33734 69527.45919 0 0 1161328.981 0 0 7822.486548 0 8354.639683 0 0 523551.2284 62601.84271 186793.2102 277276.3592 504206.2172 239704.5844 549080.5749 257701.0595 1060428.389 28394.40642 48620.89356 246765.7275 271080.8727 36522.18976 0 502983.9766 375935.7869 154056.4564 364841.2239 319568.5294 316162.9568 0 19389.03722 456346.9264 759295.0672 274230.4827 277249.3885 174821.8394 278287.7614 92213.10453 137784.811 470564.1288 580399.8097 233016.6228 272736.4602 392503.0729 0 0 0 0 0 0 0 0 775340.2246 240660.5437 0 237619.7673 218346.9371 113401.1659 286310.8575 0 0 79051.86571 430824.7557 466720.1168 123694.2924 0 213573.1019 196153.7698 284527.0875 472179.5053 895784.0034 177502.7869 113901.3061 227319.0341 160234.9547 264558.2447 234788.8089 161260.5908 211994.7126 118739.1643 385281.5695 290990.8768 432723.2601 426113.0419 75184.49507 165519.7063 288919.3201 0 462372.5735 1822144.467 544760.6898 0 0 123.9492_261.8 - - - - - 123.9492 261.8 4 123.9784_227.7 0 0 0 0 631394.1966 1391923.946 924781.702 542516.9453 826289.7734 1026862.935 1098859.083 638758.8853 780064.8133 1258741.729 712892.8321 1040405.033 1019817.794 380594.7632 970842.6327 680411.9124 1375638.223 2095040.69 1640347.66 950241.4663 3912173.675 4132999.053 1128916.313 1327854.983 1408251.449 1422702.286 1426186.364 1419596.559 1317753.634 1130650.228 1818818.631 1757722.315 1449894.418 1696147.838 1327468.895 1960823.231 1303772.447 2100610.34 2120125.585 2192621.946 5769048.589 3259321.889 4533304.338 0 0 3496255.776 426491.9464 1589707.958 432835.6242 849187.8126 579527.0439 1449692.587 1308924.61 1021608.692 1254829.759 1420447.894 1206456.295 940131.741 2414834.607 1067666.748 1570387.334 916701.8934 821075.1548 1584019.808 461988.8335 748246.4298 1430555.919 1117392.073 188556.1482 309175.8651 1257265.61 2176185.692 1450897.021 734735.7157 1191834.607 1177123.408 1765717.456 1006861.295 2233360.075 2198483.504 2024271.77 1327208.96 1529972.345 1599181.846 2419017.874 3874352.399 1886427.341 1826853.964 3736856.794 4463172.196 1221997.434 986110.1594 3665645.498 0 0 0 156111.5917 0 975224.0761 848034.2323 1098865.525 1236799.121 1082501.382 1285902.455 1768098.357 1091671.845 1417797.907 1119787.216 3262728.235 2642380.422 1063309.008 1110194.805 770681.3089 2333812.835 1396200.51 1701400.267 617464.6556 466810.1032 1926370.635 1329093.474 1554530.25 1390263.869 1194608.867 2450393.144 2807276.581 1842628.922 3092481.171 924201.4213 1967338.664 1266789.354 3273820.536 1402410.202 1439815.995 2280610.392 3088129.563 2991211.811 4178865.218 4545645.154 0 308485.6059 0 0 0 0 393206.1254 79276.30293 1129117.539 218037.2741 556086.4363 727279.397 1417884.715 1861860.157 1468603.625 1778272.856 789298.0513 1093791.313 2381704.373 919327.2964 2280516.71 2357959.107 2539804.868 1865800.764 1290457.399 345408.601 75985.49175 3158753.092 2798940.693 906395.1934 916769.103 2770784.508 3477652.144 2989408.631 3469551.621 1572242.785 1774598.252 3329840.201 3889454.522 2157771.386 2275136.855 2719883.896 1935185.105 3001139.812 2925140.466 0 0 194214.6788 0 123.9784_227.7 C18872 Trimethylselenonium M-H Unique InChIKey=BWJVPBNHAHLFAZ-UHFFFAOYSA-N 123.9784 227.7 3 124.001_201.3 0 0 0 0 0 288680.57 0 308073.6359 346076.2935 147664.3292 537702.8306 512588.9989 639053.4821 565308.0684 629422.3688 568120.4597 594018.2857 630590.8169 627870.5073 725436.4481 554113.6484 429130.7949 543163.739 565114.2808 566512.4128 641898.6482 591192.8886 655404.4729 646141.4259 508468.7365 481978.3626 630488.3306 815094.2943 344741.3701 0 69199.34227 712719.2998 458605.7579 620840.0495 614757.9803 488967.7218 548528.4039 275751.9461 483707.6242 510859.4771 612700.4503 0 0 0 0 0 172038.9618 0 0 49295.9916 654917.0031 799437.3392 751237.0428 405040.1662 587958.3323 559827.275 593382.4104 678323.944 870452.1857 524141.9844 643962.7769 587104.2689 498484.3087 490061.7526 671888.6988 499821.1907 525188.1746 950839.7151 1074919.567 430737.6181 434349.5008 469958.4911 406537.9042 441127.9724 647901.8754 438119.4877 0 494016.8617 479224.6037 306091.6426 420529.384 366340.1369 585078.4325 540920.8029 409223.9261 548121.0527 415307.4393 661265.6911 342069.6263 0 0 91571.62967 0 0 0 152487.0939 0 0 370715.9261 353014.0182 727453.8336 579502.4818 443379.7718 303801.362 235902.0357 733876.4099 777929.6019 373227.3708 394526.4799 531916.4076 748013.9604 562492.2065 634399.0059 541543.9771 638352.2869 878051.8364 1401902.63 501787.8297 629968.9445 577616.7087 407819.9485 149352.9883 300797.2625 417728.3313 332035.9558 95535.92561 542183.3335 327204.6544 506428.0905 159257.813 747021.5347 502452.3663 367008.9725 157232.1807 231557.9151 151210.8442 787242.9672 0 0 0 0 0 217458.0066 332453.7986 217261.9921 236390.4784 299286.7495 282568.6051 371794.5422 382324.8311 424977.2963 389000.9751 355382.3847 317067.513 373160.1008 308432.1204 433281.7856 414638.2716 344354.1275 310880.9122 364612.9013 405939.7815 626769.5034 619402.1551 689109.6384 432921.1261 1964160.831 375641.3377 231621.8681 0 0 558494.9784 412345.8791 0 217325.1792 0 0 341020.3576 0 0 299949.4524 0 0 0 0 0 124.001_201.3 C02193;C11822;C18660;C20249 Pyruvate oxime;2-Aminomalonate semialdehyde;2-Ammoniomalonate semialdehyde;Heptenophos;(Z)-3-Peroxyaminoacrylate M+Na-2H;M+Na-2H;M-2H;M+Na-2H Multiple NA;NA;InChIKey=GBAWQJNHVWMTLU-UHFFFAOYNA-N;NA 124.001 201.3 4;4;4;4 124.0067_22.2 7405331.332 43312591.82 6426569.952 7989090.515 3802673.335 1464411.013 527964.7039 1431480.274 474226.02 305894.0556 656618.3754 1427094.981 646542.4247 659028.5361 293493.101 538402.2907 1133314.209 776382.6886 1447036.231 0 841821.7447 555645.6963 615687.942 330170.1779 2091455.046 1790056.664 424264.7671 1489191.914 872938.7007 590478.7369 398784.4049 230002.0061 790673.8995 290310.3667 410855.0969 907348.4786 1097329.031 674420.9024 866409.3614 437581.9974 282479.8656 332661.8537 259940.7734 244314.5061 3488626.372 785853.5781 7557028.034 8412367.282 48770103.49 47771835.73 7437508.162 7271413.394 2434542.189 2241561.345 660352.9086 2727575.668 1350635.125 936971.3541 373020.5874 124282.0453 897053.7593 635525.4775 1280937.475 185290.3755 144556.4218 995079.7302 1067693.5 1263504.716 614753.4841 554473.6567 945441.0336 191634.6402 2458171.263 2217351.366 938249.1332 265599.2852 2274797.308 352225.7513 1448519.12 124989.814 1375905.702 1892778.25 2913548.055 339171.7405 694694.101 0 763272.4642 324035.8916 220841.8735 95824.04872 1233393.97 2056333.977 2401087.289 3238662.365 6884312.739 7481708.918 44246622.36 44958874.45 6729485.518 6812847.108 2982709.81 3498037.422 787175.2843 932710.4807 1388418.535 801417.7091 693036.0647 1451272.072 935456.6948 426628.2501 2530624.602 1893358.476 430082.8837 667157.3422 714051.2988 522972.9333 1420305.939 1418890.915 485125.1157 1132040.191 1918316.108 2518017.131 700013.3794 224488.4519 790379.3218 206506.5014 860245.1947 385790.3362 263576.7293 2218200.371 287294.6273 1703457.422 0 580404.2664 241494.5109 888425.9174 1292904.757 199179.6949 291517.5621 763089.3856 2500174.542 2796017.33 6661098.362 6880191.596 45869920.74 45948129.37 6470511.151 6769988.395 2037944.667 2070846.602 912652.8365 1934252.758 688585.2772 1067789.475 0 0 0 0 1420587.272 0 118349.8118 44422.09917 1197213.425 0 0 1232784.788 1062649.112 2140959.451 1462054.452 0 0 2836220.871 1328001.024 1283786.456 0 0 1631926.208 1590765.153 0 2149327.861 1411519.252 1766674.822 1210247.252 504179.4769 678370.8999 3588935.076 2633660.601 6846225.962 6600223.165 43223712.64 9640736.736 124.0067_22.2 C00245 Taurine;2-Aminoethanesulfonic acid;Aminoethylsulfonic acid M-H Unique InChIKey=XOAAWQZATWQOTB-UHFFFAOYSA-N 124.0067 22.2 3 124.0145_20.8 1079296.02 1179744.049 856639.9538 815897.1065 1148459.587 0 0 0 757627.2141 0 0 102359.8994 433938.1814 0 0 10205.79157 40125.30554 0 0 0 0 45468.05555 0 32041.40952 0 33225.52308 113575.0895 64551.99065 0 0 60690.6641 0 206181.1426 229086.5351 23790.20549 334606.7733 0 0 0 2083876.978 0 0 410782.61 0 0 641097.6815 942448.3179 682655.568 1107031.56 1414988.376 1058782.251 1079278.92 135607.6024 121783.8898 866295.479 126803.3514 148706.7803 121501.5406 0 117481.9825 0 0 158543.415 0 0 2185292.035 175744.491 0 159780.9363 0 143581.9008 0 114017.7207 131627.9322 373605.4421 209583.9389 135316.9908 0 0 0 147963.7262 143407.5338 0 0 132200.6081 0 157963.7588 151271.2857 0 0 0 0 0 0 734053.0726 757307.1335 1020405.843 1229082.651 1039731.247 1309173.356 0 0 596783.5904 32069.80186 185316.6006 3975.303499 0 0 0 556536.6905 93120.53604 0 0 739976.3247 34425.36005 0 0 0 0 0 0 0 0 0 66232.301 42864.67167 0 65935.80622 364490.5078 281120.2339 0 113996.444 123460.7557 64115.83756 44565.30873 0 304064.2685 0 0 0 1172956.665 0 1115415.963 816107.7239 1465284.544 1609745.722 970909.7584 1104187.535 0 0 0 0 57855.45069 0 87674.49849 0 0 0 0 43176.36274 111371.1713 0 0 0 0 85595.69021 0 0 0 471946.4988 538542.6979 0 0 0 0 0 0 134643.0774 0 0 280639.6433 0 27384.59838 21424.05953 517787.7469 0 0 829665.4826 1001004.055 1463045.318 1453073.07 124.0145_20.8 C01691 Diflunisal M-2H Unique InChIKey=HUPFGZXOMWLGNK-UHFFFAOYSA-N 124.0145 20.8 4 124.8905_32.8 0 0 0 0 0 1007000.797 1022638.907 1484107.525 532589.1587 1291005.969 1009176.383 947359.951 1324174.816 1505362.865 1488672.035 1309525.346 1029920.658 1094376.801 1653849.619 980656.96 1823253.641 1134414.697 1262372.097 1069743.897 1280581.618 1264537.135 1787201.417 1998211.075 934893.1859 1614555.114 1206971.138 1388407.862 1903698.624 1504263.733 1923471.665 3224105.603 1712250.25 1924535.988 1095886.525 816161.0596 928424.7082 1305041.529 1600440.969 1865307.58 1074890.146 1130994.676 0 0 0 0 0 0 1525530.361 1050877.874 1032547.198 1218352.67 869412.9774 855023.3968 721059.9469 1294016.238 1028395.486 965052.3535 732795.7455 1454067.573 2211544.337 1711608.941 1258817.637 2808978.098 1903514.454 1825801.183 1437605.608 935908.4303 1457532.811 1103930.369 1005979.291 1451421.66 1258615.352 1218225.374 808016.7853 1406713.327 1262726.33 2437800.426 1584053.822 1193018.843 1848499.745 0 1405538.034 832036.9143 1211610.129 1667603.747 1085016.907 1343680.798 1514112.572 1598827.143 1437383.88 0 0 0 0 0 832489.8383 700295.7094 1098885.384 1615099.844 782016.0165 780886.9172 913704.6552 874451.0288 1429259.557 1055384.979 1600873.852 1595763.926 1550992.826 1454064.894 1126202.765 1203240.501 1186948.162 1362768.885 2371617.677 1055353.432 898879.2654 887526.6448 1455933.52 1642566.891 1582675.104 1706148.61 1160596.642 1097473.826 1458784.147 2267802.899 1553827.68 1285626.603 1240005.927 1270235.929 2113366.833 1071030.965 1478950.933 1711448.92 2106193.861 1244098.27 1010590.036 1510989.768 0 0 0 0 0 0 1067706.849 1021584.115 1154268.244 1048550.905 947080.0198 1111567.107 1721677.41 833996.9809 1716227.514 1553242.513 781450.7353 1224271.723 1076763.846 1998975.806 1288730.701 1684411.663 822338.7329 1250408.498 985260.3951 898296.7246 1104955.351 1768984.245 1897941.203 1098246.411 1894924.622 1404445.13 896536.1255 839302.1477 1692669.911 1124606.564 1056536.457 1823029.675 0 2278384.375 1623592.664 0 0 1503644.03 1323536.863 0 0 0 0 124.8905_32.8 - - - - - 124.8905 32.8 4 124.9652_20.7 0 0 0 0 763963.5779 212755.0422 88114.6445 0 116731.662 0 0 0 0 0 72219.6861 56765.48304 0 410357.7461 0 0 0 0 310002.8327 64969.82241 208800.1954 195996.6347 0 119619.6204 54509.67835 185727.26 0 334942.8455 0 0 64941.42716 0 176973.6164 0 55998.90123 95577.20297 45685.67562 71297.20001 0 0 181046.7169 184979.189 0 0 0 0 0 0 228919.2438 237445.3387 0 0 0 0 18310.27275 45981.79015 141855.851 108057.7984 375304.3678 463988.1848 0 86840.45262 23262.99933 0 148012.5749 0 0 435501.5718 278814.1018 211416.887 278296.01 0 0 0 0 142964.8426 0 0 57173.37176 352415.0994 0 0 220712.3504 40955.36756 0 106737.0417 0 367703.0246 457639.6737 404400.9705 0 0 0 0 0 0 195224.9272 216720.4202 70615.18014 90584.43973 0 0 66107.35976 21376.07582 499440.4709 686929.9667 567358.0367 0 0 0 91393.32564 0 0 182578.3824 0 0 224258.6242 167011.87 0 64499.20482 47167.46181 49961.69782 0 0 0 0 0 0 127855.167 0 0 47883.38461 0 0 0 41260.56445 358152.5721 332456.2863 0 0 0 0 0 0 300678.1425 207677.2545 0 0 23872.37847 145122.2284 0 0 0 0 0 146229.7377 0 0 73514.6158 0 0 284987.2945 0 208045.9713 219680.0284 0 0 0 0 49442.48146 0 484001.0594 27480.27697 0 0 134268.6369 0 0 0 0 310497.6056 386070.0563 386602.7479 0 0 0 0 124.9652_20.7 - - - - - 124.9652 20.7 4 124.9907_21.9 4392768.024 2118975.885 2808573.015 2673549.603 49017151.44 47663830.78 20850806.39 13004698.12 30934952.12 15010137.82 14489547.28 22538663.35 17166719.45 18067684.94 16760468.29 14851097.3 13041620.65 10784914.35 15773565.9 10232978.29 26400384.37 12466338.86 12562478.68 16434630.08 46362645.79 43262330.36 19637548.9 27032304.36 12850053.43 39152523.93 15365648.86 25037520.92 30219854.99 9859157.884 14347104.22 34910624.03 47298826.1 16981179.71 13229781.06 13951690.24 12650910.75 16666559.07 12898649.75 10259826.79 44184232.16 45934036.88 2751747.113 2801235.985 2252905.696 0 0 62276.64588 31543480.84 35348058.99 9774999.583 14134943.61 8787682.205 15372972.08 14377732.22 18931686.63 19471181.24 26155828.68 39636066.61 25835996.22 8443579.781 21907282.62 15629606.08 10479583.63 24814137.5 13680923.27 10288090.41 48204972.51 31981868.2 34815854.39 41483163.27 14586246.01 11332349.11 13514204.46 23472073.79 22802983.87 11390290.8 17786997.66 19028388.93 41044538.78 7928432.509 22351124.81 29709080.27 18685991.7 13140829.84 22730904.72 14093974.15 37455218.99 49932356.85 43814317.25 0 0 0 2019162.198 2852800.342 2824739.112 29417706.31 32133891.55 18913798.54 21178145.66 14178349.13 11045813.76 22309310.15 15212084.26 12093622.78 74134154.37 51160135.93 8557689.858 30307441.06 14112607.66 22670186.4 14866979.72 20818085.21 21594899.21 11406541.75 9133677.959 31751880.84 29298651.16 10143645.37 16091454.87 25841021.97 18736723.81 14553141.01 14731281.53 14056688.63 19353918.81 22239926.16 16734615.39 25901148.99 25418884.63 18727955.77 17885178.24 14955175.55 19147046.41 9706747.29 20434695.63 45030499.95 46880671.27 2690269.813 2828198.191 2089368.202 0 1111621.025 1419721.488 38000807.69 31079459.82 21042558.59 19453208.48 15550758.47 27541799.77 14692498.38 14805637.67 17327294.21 8162400.849 10445632.21 27164257.19 32302337.53 20779896.13 25102290.58 14951550.95 16372090.32 41115728.5 16004159.27 32677794.62 37469352.91 19004749.62 13225076.65 11496489.08 9581590.185 19721726.38 13768467.73 55065550.86 18615681.55 11478061.93 19369783.98 28092261.57 14133525.17 30720286.01 12403598.19 18745913.89 42540570.74 43790747.19 41610488.63 1182966.9 1397935.992 206813.0168 2853696.245 124.9907_21.9 C05123;C19177 2-Hydroxyethanesulfonate;2-Hydroxyethanesulfonic acid;2-Hydroxyethane-1-sulfonic acid;Isethionic acid;Isethionate;Dimethyl sulfate M-H;M-H Multiple InChIKey=SUMDYPCJJOFFON-UHFFFAOYSA-N;NA 124.9907 21.9 2;2 125.0004_26 2720026.035 4256828.104 0 0 0 0 0 987531.8561 0 0 1584181.854 1149300.909 0 0 1824620.293 252926.4381 2807749.373 1472278.454 2156289.964 1382181.566 2429064.093 2163188.856 747836.8225 883752.593 669584.0703 0 0 2573684.615 2245677.758 1143281.181 2447277.9 1974151.154 0 1605599.806 0 0 1085608.36 0 645006.3855 0 841164.1455 0 985388.0855 971880.2362 0 0 2081093.269 502422.5421 3264625.764 1625660.056 0 3070757.626 0 0 1303074.064 1392250.795 632188.8329 936137.0622 1850899.437 1652026.811 0 2042518.969 1710092.379 0 708953.9971 0 0 1722940.66 3424271.512 0 0 1629198.469 569845.0742 0 0 1374746.612 2236586.397 0 0 0 1308705.757 0 1348600.523 0 1817457.79 0 0 0 0 0 1615249.24 1946593.953 0 1697707.335 0 0 1931796.326 1648309.839 0 0 0 1126595.105 1565533.314 1437285.404 1813571.658 0 0 940316.0488 635486.048 1272132.109 1751348.107 1039030.81 0 144446.6213 723248.2284 1316947.606 1524190.586 852062.0951 0 1174085.947 3071568.72 0 1348368.922 1644999.856 5116892.356 2046752.073 0 1560240.68 2336507.857 4433212.885 1304933.501 1998527.175 1846467.914 0 2018071.369 0 1846214.438 2211415.113 0 0 0 1498599.402 0 0 1112715.221 1944758.529 0 0 0 1757442.068 0 0 1066668.873 2141573.813 0 0 0 867561.469 1939788.794 1424081.329 0 2123332.184 3250545.939 1340067.951 1163694.495 3228211.511 859269.7336 1928970.117 0 2809368.003 3561909.225 0 0 993965.4208 1121326.855 1227700.627 2265961.972 2009514.613 3966235.847 2117667.081 1655784.066 0 1596122.424 1304636.939 596481.234 0 1151265.421 2900156.346 0 643722.1406 738545.4784 125.0004_26 C06451 2-Hydroxyethylphosphonate;(2-Hydroxyethyl)-phosphonic acid M-H Unique NA 125.0004 26 3 125.0162_20.5 0 0 0 0 0 203778.6349 0 0 139787.6918 0 105330.3972 114732.8573 0 0 111547.8068 76182.49001 67541.38017 0 137973.152 0 599350.8119 626402.7737 67852.58172 78035.85473 217916.1339 226196.1817 0 166460.3328 76769.67977 185583.0759 70268.35645 130315.4069 0 0 74834.45159 0 206852.929 0 68700.51062 66651.31566 55658.53741 65658.21956 65619.09364 0 223221.408 259108.504 0 0 0 0 0 0 226449.0965 373667.699 5604.587412 0 0 54742.85921 45145.71259 79093.58547 131398.7123 90507.81896 279528.9082 0 0 105819.5377 40280.37946 0 139377.3571 0 0 331602.2396 250454.8405 227608.7517 259276.2856 208493.7569 0 0 0 143925.8353 0 0 99640.69684 368928.0912 0 0 200836.3725 37204.00598 0 134067.0715 25381.41932 410290.031 395564.2397 337971.1935 0 0 0 0 0 0 181145.941 178107.7186 96936.28838 90655.32184 0 30324.55122 95395.70805 41836.07835 651740.9124 513123.034 420463.5797 0 0 0 280123.6503 0 153002.3837 111515.1907 0 0 203796.1102 0 0 130674.0257 111291.4597 87470.88333 0 122221.0601 0 0 133909.9901 91706.17977 125873.2999 0 90837.01856 81392.17869 153784.3124 75468.05187 0 72644.29492 278176.9643 262966.4172 0 0 0 0 0 0 193667.9621 164631.86 0 0 96821.26238 141933.2585 0 0 0 0 7471.980242 206509.7695 142393.4528 95068.43338 174149.8146 114205.0173 86041.12542 199963.4202 0 151947.314 162919.4826 164551.8657 694536.6326 0 10945.59508 65157.62121 0 288131.6506 158036.4233 82000.96026 64630.15899 202060.9973 0 318628.1027 141294.4406 50795.9226 199949.7849 257807.9135 264749.2345 0 0 0 0 125.0162_20.5 C14451;C19167 4-Chlorotoluene;Benzyl chloride M-H;M-H Multiple NA;InChIKey=KCXMKQUNVWSEMD-UHFFFAOYSA-N 125.0162 20.5 3;3 125.0214_38.7 0 0 600557.6261 525038.2637 677783.4769 883897.6182 993672.9091 2824844.784 1219384.265 0 2117692.198 0 10428758.21 1590013.004 2126579.41 807869.5132 1017125.772 2035361.786 0 637959.7791 500148.9514 1501488.019 568921.6931 498182.165 498038.2853 510367.3448 573369.9937 1508029.499 1193422.779 482600.9076 2203166.369 700237.631 2082847.019 833440.9046 460543.7723 558590.5195 763506.563 658531.0571 591456.8236 543956.4507 610836.2237 2075637.073 501222.8855 499005.4245 516529.7621 513683.8543 636604.0707 582280.4431 518122.8837 0 61743.1638 118017.3618 359863.9671 265437.1534 596704.2026 221113.5322 980018.6574 416829.5004 3312977.994 434531.8796 0 0 0 0 0 172444.4337 3142360.315 1018983.762 0 657103.9916 1800391.12 3428474.387 507731.7589 502119.8278 0 0 1442003.817 1888090.939 6584489.662 1595987.488 3258149.615 430783.1187 2811397.28 945531.2911 1202540.58 3626938.418 3218585.737 1465932.328 0 1052955.455 4316048.094 1003276.813 1567166.973 1907746.171 347790.1801 301555.2564 4135.25028 0 0 0 190507.0749 0 2400269.79 2518904.947 502690.4112 1856352.635 2822664.145 873350.0167 988577.3194 0 0 126908.3144 2678350.463 461618.4807 4239606.059 144710.4202 1916446.13 940179.169 829502.2855 1151619.877 0 107687.6413 512753.873 2875275.83 3245973.093 1242811.36 231087.4338 759332.2507 1670497.55 2539887.836 3405605.316 1153103.16 2344393.89 6957349.118 1157698.227 479077.3885 321866.944 2889901.662 1881512.53 600582.601 1959110.481 0 0 0 0 0 0 69606.08016 161283.5963 101662.1774 3264935.353 0 330348.9475 318336.6409 2117827.531 1047165.543 7772736.882 2006191.461 672094.4135 659550.1575 1734729.317 1195547.371 6360063.453 843401.2115 1285224.669 1237305.589 1376876.156 164489.2243 0 2808303.829 1704153.403 947722.7012 240126.5021 1598978.814 3129625.514 1911826.702 470673.9956 641999.1239 1637982.516 1397586.992 561614.6278 1302609.629 981354.3001 1249435.211 3188360.29 1773660.98 1759132.27 183981.8185 118241.5141 0 260168.6429 125.0214_38.7 - - - - - 125.0214 38.7 4 125.0237_54.2 637433.7487 468102.7327 421821.8219 584315.7194 1012623.24 410641.088 416977.173 993085.0562 567916.5498 580892.2559 887335.1856 1081878.788 319715.9756 1183496.326 732273.5495 418369.4628 894415.3981 879326.6033 685689.8978 369274.5465 565855.9503 575449.0178 666894.2507 613460.4908 594099.3917 590005.4977 488058.1794 698034.4077 695546.2067 970241.9071 989726.5415 726142.1194 804388.1694 487907.8694 425119.0992 691202.5912 741542.1382 416874.0502 1011416.783 1109073.506 960249.3383 1050757.718 920302.3917 787357.8037 528549.6355 386003.4969 542954.2148 683333.715 531964.881 424580.8539 558548.0893 564436.8035 1276433.834 1513874.627 549496.5415 1193424.675 1078067.157 1368167.841 1017700.395 1166969.427 562180.3424 1125345.632 610864.3712 833370.313 812674.9251 509511.3193 607798.6008 479995.0352 548131.2337 927337.4453 341594.6924 651674.4599 422959.1915 471325.9901 262511.3428 689328.4791 704985.0457 556779.6487 745768.0785 637527.95 573233.0113 644794.4854 435423.5015 574272.2957 585450.7745 650629.7643 621511.2018 601611.5953 629875.8681 524871.624 850497.7054 419653.3001 526082.7132 722237.5717 500359.6648 387596.8062 537476.2863 314112.9173 235631.7488 424281.5638 704377.468 660793.2505 513819.1845 782147.6533 1339464.435 513216.65 623873.6945 958410.4348 664569.614 1195557.646 1458648.918 519776.6549 768160.0544 584476.5044 724640.6786 678536.547 554108.8008 665071.2837 681007.9245 460874.6363 531872.8489 422340.4849 582943.8142 321346.3655 625092.4145 406744.7368 446304.5999 1000462.341 869027.1449 477013.7651 825205.1746 824164.2952 680161.191 619187.2725 1102121.941 699753.9917 687941.0534 1204996.469 943853.6702 433416.8446 997935.7916 704505.2554 477155.5825 590203.8058 403773.0167 347654.143 379301.0215 719007.6779 537201.8662 601999.7278 552103.1312 760219.0543 1429291.962 648711.088 805846.9068 392678.0938 670757.8958 1036826.349 416229.4246 463966.1204 503547.0039 876680.0193 1015940.263 651126.2765 470059.5434 532982.5056 959576.9374 766043.379 458229.2631 744933.6023 428104.6941 837033.4306 847260.8393 1425985.778 688471.5099 622942.1027 1133519.471 410517.2591 554375.6097 764616.2792 874427.2105 666464.0415 646845.3957 783155.6023 1199979.214 782235.3113 698778.0159 707041.3838 440605.209 656839.279 995092.8884 125.0237_54.2 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 125.0237 54.2 3;3;3;3;3;3;3 125.035_133.9 702260.8919 364809.3593 401038.3673 359402.2775 0 128187.2787 198940.6687 243792.1783 326423.3538 173803.7179 387119.7103 305424.4758 381705.1178 257357.2576 278492.1936 372416.1915 165735.2703 129809.8655 158659.9602 328490.5125 309213.0151 425282.7076 307175.3212 219272.5442 51121.6306 198190.1826 433872.8557 171540.8493 252167.6954 179023.0338 173827.4053 172252.1934 88907.79611 275370.9457 260910.3672 172613.8595 97130.78952 335141.7605 274562.3966 190614.8373 145946.4718 200973.163 162820.565 291479.8204 60320.86255 315846.4975 206321.3151 372681.6637 369423.2022 241063.2482 320234.7138 344357.6269 238045.9386 87501.7766 168041.18 106328.0243 331757.2956 109156.3061 142612.906 210117.8306 360858.8018 375562.7549 238969.6776 596520.8573 534670.8754 424445.3741 227468.4952 244713.46 275532.7511 191780.85 219959.9142 227845.902 154338.1333 211696.8438 181308.7822 128885.8661 201942.9514 238008.3277 85391.02171 208015.8299 247404.2672 140291.2378 350537.8264 292702.1696 210396.3464 352591.8406 206852.8072 283919.6784 340462.9437 149593.9604 262833.2046 195953.0765 194546.8792 181086.6828 325650.3726 313017.9423 224835.0772 375186.4205 256221.3166 300766.5351 71249.14487 98902.8371 372902.5844 227954.5369 174050.9297 462312.6297 335312.6334 208717.8279 348615.0038 108745.9399 454958.4198 152205.096 314817.7508 245593.2043 138479.7369 343553.9078 376321.333 229176.925 186672.0496 122143.3596 60907.69551 183567.2291 219790.5138 466458.8279 305541.3468 271451.5613 263581.396 278863.5203 264277.7938 173708.6004 184909.6598 160777.3392 270590.4365 328425.9075 235660.7324 265809.1871 146267.3492 261428.9628 128033.3924 287043.448 179536.1504 97756.94286 240001.9524 427868.0183 411452.4963 325855.5007 214376.3193 139124.2272 106674.6892 296639.0254 142271.5117 290806.8484 268748.2457 463399.4552 461182.845 196187.1205 182379.2334 298922.2701 161599.5717 108495.91 195346.6421 234827.2262 420949.9535 361128.7224 188031.7549 149947.3665 183566.874 332086.7486 310522.9348 187473.6448 128653.036 134022.4528 401095.0759 261228.4851 190821.2011 162785.0035 320690.4052 175038.392 263427.4242 288421.259 136818.8937 166869.589 123784.2983 282351.0753 415629.3161 331976.3046 326621.9818 422094.1529 205537.4897 403317.5764 146210.3112 125.035_133.9 C00178;C02835 Thymine;5-Methyluracil;Imidazole-4-acetate;Imidazoleacetic acid;4-Imidazoleacetate M-H;M-H Multiple InChIKey=RWQNBRDOKXIBIV-UHFFFAOYSA-N;PRJKNHOMHKJCEJ-UHFFFAOYSA-N 125.035 133.9 3;3 125.0602_155.9 583238.2703 358925.2984 391950.8641 283815.9427 0 199823.0391 257201.9597 162551.941 290571.6411 166097.6891 177452.586 230926.5471 222002.3339 408830.098 371648.6486 182800.5521 235258.9557 191005.1105 120100.3136 414896.3325 263801.774 232941.0262 272372.9374 265462.279 395781.1163 186077.816 106508.5101 272129.869 315150.8124 254728.4541 255992.7793 288685.3198 251794.9979 165501.4169 217776.2099 516807.903 167589.5251 368655.7346 266845.5197 448236.4392 269523.7387 168752.1866 154666.2365 191995.5601 245518.9667 339770.495 240897.8952 223405.5992 253299.6188 422165.2881 246845.907 251444.5693 102148.9075 346597.4509 298979.9384 326627.017 186732.3271 200522.8379 311504.756 320816.397 448702.746 499967.0839 318805.2523 0 260673.7246 362891.2823 262593.827 460065.9188 276027.3562 186935.9743 187718.7326 238353.3044 272277.8514 262683.5002 153378.3346 408247.455 334953.9637 194239.8932 354780.6466 242001.1567 330325.1821 221714.1283 88450.12357 152505.903 190954.841 0 402072.6658 426194.0804 105386.7273 175191.1769 183165.5914 162127.9776 154672.4357 111904.4652 221222.9791 436616.7111 284457.6667 293286.9571 137943.3186 477377.1293 184689.0564 215255.7499 126938.1445 133280.632 262051.7395 283177.6537 231374.1452 109054.6932 443678.8737 217938.1636 304448.7786 406702.8056 390997.5158 267126.8386 450586.2623 244885.3314 213976.5782 328176.3569 374052.9094 384127.7295 255962.9376 150075.1758 425111.6495 191298.0524 125054.9098 159797.366 169031.246 426325.3204 249061.4406 109253.6216 226592.5868 323538.9695 185944.3151 294679.109 401592.5302 168977.1819 241202.7309 152828.2888 203810.7847 419118.153 102475.1552 288848.4981 247681.4185 475303.2839 268313.4774 274644.3831 127592.0229 97004.15248 170072.8962 154849.4148 280790.9595 245717.3059 220120.0232 368830.4405 148646.92 202012.7262 335165.5198 460998.9898 178534.8701 299315.1648 125792.2033 191524.5231 226406.4811 268788.1719 385459.2348 369177.9211 419497.9708 298001.1683 249268.7219 232722.0096 270232.4737 324270.1556 307100.6459 167451.7433 360981.0039 250217.4535 413896.8979 233820.8829 191142.3287 259618.2405 114246.51 238080.9405 399340.675 498957.656 229742.4318 249243.0713 126999.8352 300983.8242 312113.1222 292735.6057 321720.4824 125.0602_155.9 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 125.0602 155.9 3;3 125.8725_32.2 1015922.852 0 0 0 755381.6439 1199353.632 1458562.604 2082165.234 1227063.508 1872326.054 2266579.624 1976642.674 1846441.845 2028670.936 1316972.363 2426988.992 2083356.169 2137087.054 2981954.29 2191219.335 3098106.485 1832707.576 3108714.861 2209728.099 2801101.452 2710518.851 2644590.259 3024502.338 1435307.106 3653493.437 2006825.203 2289936.659 2511849.502 1977954.653 948539.9788 4709663.639 3117829.942 1812709.268 2465167.443 1467830.241 1605317.732 2313120.881 1601076.682 1665414.443 1633688.85 1605866.182 0 0 0 0 1643373.96 0 1633198.077 1508126.571 1314295.064 1699941.475 1392997.852 1242141.575 789579.4646 2373011.31 1637294.825 1671599.673 1824829.987 1882058.602 3217126.054 2220909.512 2726828.336 4145332.291 3831237.23 2561449.528 2132295.097 2086515.076 2962900.346 2356039.895 2035622.521 1947295.582 1833570.023 1896762.294 1414803.492 1779745.283 2214764.083 1999102.497 2810246.509 2194445.921 2608527.616 1386458.635 2140889.104 1453964.865 2134274.428 2780293.197 1831509.123 2148619.159 2662984.434 2191644.795 1118478.422 0 0 0 0 0 1414670.701 1825854.723 2164332.289 2836764.239 1872134.65 1188781.938 2041841.56 1706902.789 2489149.229 1213461.955 3189188.405 2317323.949 1166775.248 2128212.417 1731294.474 2783733.277 2030141.687 2974945.718 1286006.547 1655607.956 2132069.275 2174169.564 2278539.245 1850002.434 2698329.348 3146327.881 1829544.526 1509259.736 1184640.524 3352910.651 2289300.033 2461894.041 2303283.441 1464155.789 2777798.634 1719977.785 2686598.33 2437269.237 1567701.057 1176696.521 1915734.173 2066514.027 2026492.703 0 0 0 0 0 1382263.845 1381714.514 1524205.059 1359063.062 1954496.238 1574672.059 1648000.01 1827019.612 1839539.818 4233994.505 2260059.859 2134365.903 834550.5323 2359439.031 1973044.604 2484624.687 1245507.002 2760228.535 2192701.658 1968142.139 1593876.436 2510186.434 3172650.047 1365227.347 2240078.792 1705973.246 1690216.91 2187786.16 3039474.475 1960241.525 1624706.305 3403988.831 2303297.703 2487580.841 1800947.634 1601362.879 1817526.517 2024511.309 1972678.222 0 0 0 2183304.865 125.8725_32.2 - - - - - 125.8725 32.2 4 125.9457_20.9 531416.444 1264346.11 2091314.165 1645159.647 553817.4845 598372.2828 524572.4214 553742.7809 714662.3918 555258.8137 568672.773 498191.6867 502222.5667 540441.2229 535630.4515 536785.59 516521.0369 524812.96 556938.0877 514010.34 565315.7814 591164.599 505117.5028 540990.4324 588340.908 553343.3244 529758.094 541255.5263 658936.4705 576597.9222 585367.4639 553693.8432 584582.9035 563502.4907 584563.1901 529592.6049 535786.0839 558701.0573 546055.7493 584993.0814 579183.1499 559295.2273 573369.241 557668.5225 671494.4514 563774.1558 1632490.044 397763.2893 0 220203.6497 159413.1346 219318.5771 162452.2587 201364.9349 638492.832 524502.116 702619.6373 625097.3406 552847.9994 435599.7022 498302.2526 551094.9881 685299.4137 827178.7523 602670.1462 1034053.37 687579.2923 638271.1622 819216.8466 751559.3886 596801.788 1056253.541 488856.1235 482742.5365 735482.4431 856795.7564 712360.2552 501155.0458 673479.1696 625018.0964 1461480.807 781028.6128 810372.5455 923997.0245 638713.4308 739825.8848 907005.5575 905142.2467 595402.1632 759388.5066 842503.9483 628202.8587 675582.3549 723852.8136 262574.1596 216968.5567 655738.0948 168559.0293 142013.74 139995.5481 342086.7729 301230.334 814805.6474 536804.9188 997146.2848 861300.0347 842864.2743 1040507.389 747983.5214 227231.8018 1026153.352 386629.1385 990905.4522 565236.0596 597101.9253 650917.9256 922878.7829 634439.0884 728731.6615 693058.5571 469536.7565 411691.7245 539582.843 663366.5059 596771.0741 728414.2895 486607.4496 991886.9772 921394.8543 645869.3824 833514.6663 582450.1215 922067.585 664700.9388 1110894.13 868610.6194 635075.0578 694676.0515 569206.2732 829229.5315 507926.5163 500153.9654 367759.5955 338600.5822 543979.4869 632342.4669 324742.9841 248568.0849 386415.3879 473628.661 769516.1623 333672.6289 390970.1609 417685.4994 469579.8603 595182.6332 806863.0524 589638.4032 621242.763 773047.7468 1098143.65 864605.2267 844004.4871 620968.8224 624808.0791 476566.367 436355.3669 309456.4871 415120.8841 685648.4395 1150713.663 498582.8069 441743.2054 580164.9659 686776.9111 1219374.618 625687.1421 601237.9463 1125076.71 544683.5292 702072.6076 970667.2464 922682.6716 709167.4639 1207812.895 825794.5945 585919.7622 539657.5375 326616.615 107543.8891 674143.9577 125.9457_20.9 - - - - - 125.9457 20.9 4 125.9901_20.1 0 0 0 0 85316.36649 2021215.394 0 0 0 0 1031923.188 0 0 815339.5353 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 48198.17285 0 0 0 0 0 0 54124.67462 54077.38632 0 0 0 0 0 1217865.098 13324.80631 0 112898.4681 0 0 0 0 0 933712.088 0 0 123393.2916 47174.08929 40702.34768 58768.06777 0 0 0 0 0 1185010.856 0 2058246.537 78995.53871 0 0 44688.87057 689672.2726 1615591.888 0 0 79737.84581 73624.54156 100114.7319 0 0 0 0 0 0 177018.4184 148972.551 126840.4244 135618.6853 0 122665.3735 432055.169 132012.9243 118801.9631 0 187678.4955 0 154268.3324 0 147701.3772 633073.7966 366903.1336 3511459.68 0 0 153438.1781 154797.3783 0 123043.311 0 0 0 0 0 0 133533.5434 137365.2466 0 141292.7368 0 411839.8917 428495.0841 250689.2915 0 137251.4995 175561.6572 169987.1622 0 0 0 0 0 0 78773.67387 30596.79879 0 7671.34148 0 35374.87735 0 0 0 0 0 964733.035 40771.52613 922189.7805 1324253.328 0 0 74026.85058 0 93552.87094 50325.12599 16537.32537 0 0 0 73311.67315 0 126241.6226 0 0 0 508327.9368 0 69436.5878 0 0 0 57896.57338 51080.93528 0 0 0 0 125.9901_20.1 - - - - - 125.9901 20.1 4 125.9941_20.5 0 0 0 0 445413.2529 490501.9439 190376.733 92574.47406 0 100465.9063 133071.2269 162951.7889 119834.4694 140272.0974 135607.7679 99430.7101 318984.612 77306.36368 116888.9172 61936.38833 209039.2219 97013.87332 81383.67694 217442.3059 557011.7511 621444.1852 190021.4984 255799.6359 0 541602.9947 100494.6043 280453.2842 252377.8521 90971.00576 111656.5742 290911.7653 447181.4115 143192.8297 103010.7207 0 81758.43143 117498.8143 86235.5776 61555.81669 487545.7916 545282.8019 0 0 0 0 0 0 351904.6637 572534.4296 10834.87329 142370.5001 0 74760.13686 128183.7413 146798.0289 296456.8794 206379.0218 477382.5997 285295.5191 17375.40819 186670.712 92567.82825 49604.25382 237053.0088 77908.56639 52362.64294 512803.36 381937.5102 381867.5098 354779.9854 55451.67815 66872.88868 105727.3834 255222.3692 212697.6234 72903.5339 147622.6554 180442.2625 452744.0306 11796.05378 364818.6869 336305.6988 127408.4333 80553.73509 195842.3625 84842.32354 364717.9287 524015.0994 522192.4361 0 0 0 0 0 0 340828.9001 341841.9943 150752.3732 197409.1875 128124.8555 71105.91348 188421.9484 108749.9954 85757.54027 802226.4554 661772.3396 290654.0191 268622.6241 99638.08394 198090.5204 114914.4696 173242.6465 206122.2869 0 77280.51515 341677.5106 382333.9851 66102.25459 154076.2722 208525.9849 171861.1226 119456.1073 0 121769.7058 165710.2681 193706.0329 155427.763 264855.911 231315.1926 178357.0089 162708.3521 98866.30238 126610.6271 62912.45697 146201.3066 495359.4733 586746.0925 0 0 0 0 0 0 253109.3432 238546.9554 134560.4257 176140.0829 126496.8535 242007.1461 79232.82746 114850.2951 115142.2971 475773.7097 348176.9221 199047.7313 218811.6856 121542.8119 193037.5194 99830.88882 107845.4717 474783.6105 118235.0681 349573.7614 342505.7675 118153.849 0 86309.36219 0 164567.6531 104641.1856 458169.1517 154132.2904 60394.674 0 208844.2995 89549.26223 266694.5237 0 197245.9247 416920.4944 464954.1679 503309.2343 0 0 0 0 125.9941_20.5 C18458 Diclomezine M-2H Unique NA 125.9941 20.5 4 126.019_21.5 0 540122.5828 555390.7988 1293056.73 1426344.253 1344936.225 0 322522.4181 1004112.87 397607.162 1480300.517 2217809.806 10148308.08 256965.8871 464375.3947 689122.9825 960972.3152 317133.2594 77003.42699 224542.0031 200119.3252 188862.6603 4863499.299 1113598.219 952751.1365 968354.3643 8801737.965 488085.2673 544985.7275 2736951.048 609313.0398 418186.5526 963965.0196 1062341.25 264833.6949 4528701.777 5180073.124 2306552.722 184108.1544 908041.8034 3045319.19 1146524.031 367652.495 504331.5694 1050743.005 1214991.072 589233.8931 230598.1534 1460534.654 509629.4662 220592.5794 571568.3263 539378.5042 450351.273 559495.7291 308875.1881 470531.6763 465258.3468 508279.8205 4921822.337 469628.4179 2174501.014 771658.8171 683335.101 346704.9952 1214185.07 412538.0191 1741444.352 10716887.23 4077250.649 326317.9516 3204964.6 833175.2923 692425.3455 5068594.65 478228.4088 583959.8505 1260085.99 1163849.797 566572.5406 2160072.607 512709.2075 548603.9339 4659844.853 300934.5703 8042726.248 2413072.409 477191.6204 1102335.805 1211533.231 554543.8096 563487.0055 618485.3431 653010.5599 484470.1062 380427.377 252664.8731 513206.8305 474659.6432 998265.8563 736887.0878 643792.7072 789189.47 925069.2643 6533689.59 512130.5237 1148448.305 522857.2279 628830.9262 12816290.7 1457249.854 576010.8631 802452.7535 718519.7222 835676.5314 718356.8015 671329.4393 883079.556 702065.8862 794824.1178 586770.7813 540997.2491 774890.8246 972331.7018 3257629.354 1215933.513 1544344.233 728933.7562 1949808.096 3123946.841 1343458.544 1086272.762 3338753.795 713240.98 6275871.883 585438.4973 879441.473 680454.9975 533466.5376 733601.1882 862074.2509 963019.4577 485363.1548 440781.6059 488414.8382 0 0 0 184098.2427 4824769.124 0 0 2828957.121 1548479.601 2344876.06 831326.9037 925828.223 2107384.034 1020807.216 8837443.011 1688840.133 1670315.22 1903835.682 1279983.757 1239132.058 2504334.204 230067.3287 0 0 730993.3846 1217523.053 1708514.686 228640.247 2063665.444 1887617.687 5492828.343 2194240.03 801992.8226 1380464.481 888797.0637 3958832.55 1002054.072 980825.1707 1338293.028 2815359.119 712106.1868 916558.1308 0 0 0 0 126.019_21.5 C00940;C05572 2-Oxoglutaramate;2-Oxoglutaramic acid;alpha-Ketoglutaramate;2-Ketoglutaramate;4-Oxoglutaramate;4-Ketoglutaramate M-H2O-H;M-H2O-H Multiple InChIKey=COJBGNAUUSNXHX-UHFFFAOYSA-N;NA 126.019 21.5 2;2 126.0302_29.3 0 0 0 0 0 0 0 0 26171570.44 0 0 0 0 0 0 0 572583.5336 0 0 1598667.421 3401295.593 0 0 0 0 0 974880.8434 0 14777784.25 0 258560.187 0 8871901.841 0 0 0 492747.0895 0 0 17743318.82 336831.6614 0 0 0 0 697087.1583 0 0 457883.2835 406859.4285 300960.1478 317133.5755 331030.758 299960.5224 318344.9515 275716.9831 582584.5295 2001234.836 349058.3861 481728.0856 424365.8357 439651.1928 308435.2027 290163.4936 293725.9701 4728082.95 944403.807 6617993.465 633592.2255 675591.6415 1032639.979 311231.3579 475271.5885 439655.5618 664341.1946 470195.1105 338605.4259 337741.2392 642750.2163 339907.3857 490174.2219 488942.7485 320022.6446 518936.4645 1171891.129 37166672.8 2033609.07 408234.6417 345373.5778 342189.7474 320278.9588 3581801.751 396216.7084 390340.7048 327406.2419 314047.3192 1163421.4 1049202.498 37236.89838 26499.86595 121898.8737 521038.7494 1576266.91 93230.06458 39505.05442 479844.9372 34689.13649 0 53743.35495 2882030.961 1684851.426 39131.35365 22079.24709 29729.06249 6900671.365 363787.0747 43279.0638 455220.1998 25941610.72 55058.33963 20196.67925 138592.8504 45322.02829 56959.99433 188427.3208 318364.3494 449033.376 27121289.94 348883.5801 320222.4726 300254.2611 373175.8041 292524.4148 1563342.087 814973.1533 18323.65485 199635.8324 623520.1569 0 321820.4118 0 767043.1839 659301.6703 224214.5268 521399.0559 912669.0814 330640.2943 320755.3483 564755.8943 355144.9189 305801.5357 285735.1215 269980.9615 343571.8085 394884.5711 299246.9969 311285.0085 510421.055 612232.2377 2586536.557 285079.0991 304459.3138 277731.2105 553470.5591 320406.7818 2214546.472 2880811.601 318094.5214 281062.0551 384665.9284 3436921.379 297353.7162 281189.7608 35446600.45 426650.4893 2045575.212 286327.7285 2144946.866 1856649.936 294808.3491 1229812.63 244332.6712 283955.9887 1538626.88 463367.1901 295701.4143 398520.6848 0 292927.5328 0 325585.4228 126.0302_29.3 C05516;C16621 5-Amino-4-imidazole carboxylate;4-Amino-5-imidazolecarboxylic acid;1-Methyl-4-nitroimidazole M-H;M-H Multiple NA;InChIKey=HSCOLDQJZRZQMV-UHFFFAOYSA-N 126.0302 29.3 3;3 126.9041_31 1258312.536 1575801.151 2113676.226 2082777.713 2706824.461 2714378.946 7308789.426 702208.5014 924055.4696 632891.4628 1102288.493 584758.1085 1071843.188 838949.395 1409878.004 765675.6555 844271.5505 816721.1517 780791.2159 730064.3342 610846.7333 479572.4743 600688.582 600588.207 3261345.815 3204499.355 746628.2347 764418.9404 14845828.22 776608.4179 589388.5384 794978.3076 830899.3719 809994.2533 756829.2228 781874.556 806115.8754 469449.5556 851694.4835 762175.7116 555552.2829 626441.863 2284858.667 827395.3724 2699458.812 2823820.631 1793340.612 2224764.974 1137519.859 1106513.977 2855119.091 1858732.991 6720913.307 7121051.286 864001.8641 443327.5883 0 467671.3672 634065.1132 438676.796 638167.2617 468378.2546 463270.423 999884.4548 651782.1175 646970.7226 677128.2376 498259.7768 522229.8647 0 581059.5662 496564.112 7350342.284 7786091.583 542625.0209 4414071.584 563751.0468 4859857.661 1928579.993 474885.7075 398420.9738 464408.0085 481129.1587 416330.4261 457488.3357 635618.0638 559824.2441 678831.9621 441115.9114 443486.6183 388910.0357 470077.0646 5498748.236 5956054.061 3051726.966 2673814.267 1240919.299 1512309.95 2230443.436 2678752.833 7221850.235 7208658.822 605259.6077 645242.3566 406679.3057 592015.5438 628904.414 609050.0805 563533.7863 3961176.868 690842.6678 675186.0096 654710.884 640285.728 682178.463 654767.2687 552674.3112 566054.2958 777534.7521 522260.5365 7794693.339 8490525.731 583403.9897 519540.6267 541535.8996 890097.5328 593958.3898 397029.6751 766837.3364 812386.864 578248.7075 543991.436 752769.5327 913485.8072 859282.9037 342795.0319 387950.6132 515932.3773 612864.4516 0 5696703.749 5732567.798 3161896.044 2609534.788 882936.8586 1853608.816 3036466.606 2636486.439 8014839.417 7409084.41 645001.8674 504600.6822 466949.4694 349175.56 479723.2668 704957.8149 386472.6639 452831.7842 330357.6005 438815.0769 289617.6417 555547.6399 429104.1439 437574.9119 558064.4396 428450.0427 1120981.697 7755732.973 7646635.316 508233.9244 607942.0124 453594.1181 450625.5651 429726.0891 622314.0049 483391.0179 475832.384 472306.0018 770121.8672 2851932.409 356167.9336 485463.9071 536600.2719 450940.067 507071.2085 4427729.366 5637479.423 2992949.265 3151973.513 1292129.562 1466131.865 126.9041_31 - - - - - 126.9041 31 4 126.9043_182.8 3010593.268 3228864.565 2286279.615 1972703.285 2573771.43 2927329.868 2922901.156 2539811.439 2063773.882 1580220.314 1732302.36 2015672.57 2699646.793 1707476.893 1433306.732 1539383.633 2394409.51 1278577.992 1642437.839 1338388.262 1685702.29 1598924.151 1586812.861 1686974.198 1549760.671 1612854.202 2221377.121 3085145.296 2372077.644 1683789.224 2374653.915 1970491.991 1580119.272 2074389.135 2535058.473 1447037.454 1608054.696 1589843.209 2893330.073 2148552.61 2303991.095 4079947.499 3584470.334 2157365.33 2168608.882 2238328.335 1872397.121 2292545.458 1770790.268 1648546.172 1487659.261 0 1747745.623 1989639.406 2011876.253 3242702.548 2395900.231 1857792.949 2673880.259 2339806.323 1847900.275 2413135.163 2427525.227 2851220.404 2979910.985 831208.4914 3069578.589 2552779.159 1421201.846 2148564.945 1554655.758 2437214.306 1817298.153 2310150.186 2365865.412 2674674.196 2482442.485 1812177.161 2000936.228 2748192.664 1590003.934 1708593.061 2109111.165 1827708.311 2178742.31 2200387.952 2270724.339 1592612.665 1901238.01 1663906.268 2061141.788 2417548.753 2899715.04 2668610.386 2470939.763 2093140.282 1958818.569 1841049.267 1347147.644 1265255.641 1107967.299 2349098.066 2599205.724 2761947.108 2237112.565 2332657.391 2172338.57 2209484.427 2688125.149 1676243.195 4006600.685 1356943.035 2266188.715 1565388.942 3004265.429 2938750.748 2656670.244 1573225.794 2778547.512 2132996.603 1703419.44 3244159.839 1978484.655 2265606.747 1720098.698 2651967.661 2315324.051 2271469.222 2811161.636 1715751.631 1725706.078 1828744.035 2211452.738 2310373.112 1667462.119 1840986.925 1809570.773 2557833.778 2120425.492 1569454.292 1856775.203 2371300.29 2360552.925 1930734.988 1287798.722 2723354.714 2232269.775 2458612.987 2022067.489 1652701.738 2456383.411 2934347.108 1703585.018 2723416.262 1945719.428 1122618.069 2022385.25 1829811.069 1999703.503 2410182.097 2063421.277 2874434.833 1180421.956 1870129.987 2010009.745 1937479.588 2015622.092 2376595.325 2583048.889 2203777.676 2692728.463 1809689.542 2591487.688 1591070.882 2831925.941 2598763.271 2184021.621 1606895.001 1710720.329 1124851.939 2009429.568 1813138.633 2307362.059 2552253.261 1944108.199 2786717.511 2149899.045 2539638.719 2145594.957 2410948.35 1732023.202 126.9043_182.8 - - - - - 126.9043 182.8 4 126.9745_192.7 542203.6301 328573.7112 177390.965 115272.2807 1039136.055 1079836.12 893050.0746 1015608.236 1119701.244 1335108.943 1285421.402 823936.4245 1100838.867 1179233.048 952404.4474 807201.6297 1011048.028 1059860.399 1158721.569 825235.9919 1205848.205 1451351.228 1016168.238 1134614.3 1277050.142 1317523.489 1054656.534 1107539.445 1134796.26 1115625.376 1071813.329 1052135.192 796260.2735 1200185.443 1184830.406 1234234.483 1155346.37 1219401.085 1131312.631 1177199.244 1207411.656 1217364.616 883490.6078 1241195.081 1320005.401 1293640.94 221755.5547 231179.6832 194967.0952 271724.6517 253931.3329 441395.1586 798479.2442 701633.232 1220592.613 540459.3147 1258326.356 1337030.786 942629.8343 1421601.636 1301743.898 934631.2095 1591833.87 915211.275 1029526.253 696496.6054 931406.3936 1023094.294 876909.9148 1105519.079 1124085.162 1157463.705 932790.7843 1005614.932 1191443.479 1095567.407 1109435.744 1021888.02 1055220.128 1048794.407 1039219.414 1075500.153 801888.7611 1286605.351 1191196.403 1282885.343 823733.3719 1226463.885 38865.97955 886614.8574 1130776.672 1124807.159 1272935.057 1099044.497 292715.4105 412558.2486 386405.2199 253278.4587 381745.7913 172498.04 599683.7212 582516.4632 1081733.879 990705.3343 1151897.51 1088485.631 1154070.539 1163431.399 1214320.997 765383.7167 1204623.441 721791.7912 1290636.798 1151856.247 1042966.903 1065617.781 1119453.183 1269986.339 822983.2227 1198994.14 975391.2629 998367.988 1190887.853 804788.0524 1236733.204 1315431.451 1115280.704 1124309.903 1299712.104 1141843.304 1244910.782 1212947.477 1281365.44 1132917.942 1364208.657 1232999.321 1072706.229 1125068.536 684356.2968 1162291.512 1121999.135 1056804.779 503817.8283 341487.5096 322392.674 337753.6741 168966.6376 230702.9467 357338.1158 847283.1393 1097679.627 706174.6165 956353.6114 1033475.042 886819.2843 1183940.8 1113991.611 1089755.448 1027887.946 1170656.692 1351121.793 1422731.593 1384559.617 911909.9395 479309.9541 1135049.742 761382.6493 996757.4069 960517.7144 1251917.071 809268.2851 1133050.121 957099.3574 1215354.235 1321903.8 1376347.898 1284749.243 765118.732 789786.0109 1234043.55 1249249.104 1195024.822 1211289.591 1130738.58 1211993.541 1120031.108 1173483.716 385094.0291 220699.0377 641809.4272 524948.2901 126.9745_192.7 C14357;C14358;C14359 234-Trichlorobiphenyl;PCB 21;235-Trichlorobiphenyl;PCB 26;236-Trichlorobiphenyl;PCB 24 M-2H;M-2H;M-2H Multiple NA;NA;NA 126.9745 192.7 4;4;4 126.9865_21.1 0 0 0 0 1368231.21 1170303.95 571178.2323 264077.629 746095.7215 313907.8631 302949.4138 555083.9389 340186.929 553052.1238 373249.2089 361772.0358 294206.4365 249091.8274 337817.2758 168136.1508 543268.9277 241234.6359 282282.3397 392366.9138 1180941.441 1352476.266 462447.5299 622177.6734 292090.2249 1086305.716 301672.6328 726157.7327 728078.1947 263101.6524 368364.7909 793637.4238 1083460.419 353530.9031 438300.7992 763228.7221 271609.579 369568.7642 342139.89 211865.1452 1515086.725 1307026.842 0 0 0 0 0 0 1072975.707 975131.8015 180165.2621 310708.8753 139809.8742 331259.2347 337679.4717 489210.2535 566420.2317 537678.0058 929318.7831 753268.8666 113685.3415 432990.6061 395099.7798 202254.6174 574664.4971 264720.1394 184762.8257 1237264.298 930106.1238 911576.7409 1025012.069 292503.3726 314158.1773 287434.2177 498638.0144 611600.3962 293894.6573 415584.1887 509506.7487 966748.4076 102947.1531 615322.0828 716825.7894 410772.9635 281982.9112 513870.3235 320532.3392 1005619.909 1336452.058 1670157.571 0 0 0 0 0 0 714620.6335 796724.3935 436007.7606 498108.7828 482945.4385 259205.961 471345.0694 456908.6939 251848.1754 2130580.045 1544159.629 187559.6228 704076.4392 341289.187 624288.0501 366564.1875 500585.4447 545789.9893 222560.1083 194641.5246 873963.5895 926829.9549 199383.8784 391770.2998 609806.9635 596305.8773 344188.4513 318306.3739 398069.5924 565326.7383 534909.6339 537266.0728 660220.5129 631776.9882 454596.635 393272.9229 390222.3034 411044.0816 219340.5803 433381.3994 1429674.127 1094556.07 0 0 0 0 0 0 886574.7108 732679.431 394439.1784 404683.6594 299133.1583 664305.5045 221745.1531 396996.2041 406336.6159 139541.9962 167659.4525 910909.6524 977013.9882 481932.451 616177.3258 341609.6755 342260.7037 1080771.5 581732.2033 841173.4802 1020152.998 402750.2286 275950.4137 177696.3415 152743.5372 417849.5782 199062.349 1456068.768 729468.1015 205934.1765 378693.9188 816488.8669 247366.1825 729104.9178 231744.3726 494326.9628 945039.0877 1502228.303 1100838.318 0 0 0 0 126.9865_21.1 - - - - - 126.9865 21.1 4 126.995_20.1 0 0 0 0 134403.2147 207388.3318 27660.34637 117457.4623 87157.92388 0 0 63863.39708 64836.82532 0 18220.23425 24209.85579 0 0 0 39226.52717 118451.8715 0 0 0 98975.14747 109720.0119 38438.72198 53073.074 0 85746.6642 84957.9848 37360.97184 368919.1392 0 0 57510.98011 120207.5683 39445.95285 323165.535 0 0 254690.1546 0 60177.74512 111411.0174 104401.6347 0 0 0 0 0 0 303798.9803 58827.24289 0 52192.66496 57628.48769 0 40188.22662 47937.30388 387405.0755 52329.86658 116477.6055 61134.51684 0 54003.02277 41011.78815 21844.72153 71042.58475 149553.3987 71754.97779 124551.7451 83006.03851 57857.50886 81582.30783 420427.571 37594.94006 0 55652.96023 62688.58906 59370.42059 46530.45955 92184.29933 101781.9046 0 74503.40772 86690.95746 61949.81109 347700.1573 45377.96593 35752.21673 87379.60406 72734.21039 104341.5944 0 0 0 0 0 0 88508.02899 83216.74874 86399.02862 49176.15193 38393.55075 0 52382.51834 37931.21182 33746.27903 173355.4898 196635.7348 0 84863.20605 613821.8086 0 0 69514.37005 49090.62433 28797.10918 0 0 74761.96794 0 0 121817.2526 27485.41383 208583.2668 0 0 0 0 58672.77728 0 0 0 178353.2409 0 0 0 0 89994.862 123527.3963 0 0 0 0 0 0 78734.73995 79121.13694 0 61935.70732 588114.199 87304.44028 0 0 0 0 0 69584.9823 81657.50223 0 0 0 0 91790.64792 46966.4415 75971.15476 63256.07665 63273.16433 0 0 0 61517.29018 0 124952.7465 92968.77389 0 0 0 0 78781.38469 0 0 90548.94348 123168.239 121108.4813 0 0 0 0 126.995_20.1 C02124;C14219;C14270 4-Chlorophenol;p-Chlorophenol;Parachlorophenol;2-Chlorophenol;2-Chloro-1-hydroxybenzene;3-Chlorophenol M-H;M-H;M-H Multiple NA;NA;NA 126.995 20.1 3;3;3 127.0006_218.6 22279484.34 0 3718293.004 0 171307585 175758767.9 198420549 218584701.5 222681535.8 209532175.9 173910334.4 198642001.6 188780058.9 223404758.3 168489293.6 224543475.1 199710249.1 204508763.9 229820876.4 155528601.6 227010862.1 226509163.4 107104366 227345672.6 199009103.1 243715165.1 117934174 208349420 221915980.3 205988623.4 212829820.5 229284152.7 194529673.4 163348105.5 227680447.6 219474056.8 223468216.4 237599925.7 211892166.2 194100076.1 230921776 234483886.7 241111618.7 228534227.3 244234410.9 201372446.9 0 0 0 42077993.6 49970213.62 44717371.6 193452539.3 42190653.5 125535199 182847262.3 189354919.9 195362458 200536377.9 279700130.7 118536615.6 198003863 223893473.2 136513240 217935122.1 167905206.6 209058203.6 239373820.2 240204768.8 181123389.4 211924451.5 186319665.3 87887707.07 34718732.24 165692480.1 225622567.7 208093699.5 111514397.5 227091758.4 165100913.2 108534325 173229000.4 106046975.1 47243892.4 181624008.5 225914637.4 116597727.6 246843988.8 218506340.6 174589272.7 176358294 113609439.4 179559794.3 152989423 44506986.88 38534378.52 52174345.92 7592192.036 22935995.78 15335417.05 147119677.6 64156788.48 121857496.4 132609083.9 81080080.14 157648232.7 226495794.3 163268453.1 86185552.02 220146680.2 224511559.9 89390172.75 237673741.6 216635701.9 77457911.38 216096173.3 81309299.92 235514768.1 232637935.6 239613130.4 75061622.28 142228268.5 229940071.4 201387357.5 237445348.4 242557409.7 228574366.8 88799235.32 177258758.4 230145124.7 163545712.2 86612641.06 166909993.4 95262502.24 256565742.2 161664596.2 235465591.6 226238358.8 249226958.7 161984244.2 224463680.9 214384158.7 116959268.6 78623019.25 10365998.89 0 0 0 138026831 142902881.8 189914731.5 191968681.3 179849275 203510353.9 227354688.6 225300189.7 211847760.5 206433203.1 139633797.2 158894640.3 256829129.7 244125893.2 253474682.4 228756112.7 235124460.9 159748237.7 224020980.5 190573962.8 195322168.1 238243013 150062297 211641342.7 0 234017639.6 252520757.4 251673270 235781730.1 201222608 249730196.6 223444908.8 231004092.4 209269626.9 214358105 120638507.5 232169959.4 213569861.8 219895171.6 116520306.9 112403338.1 0 129066736.5 127.0006_218.6 - - - - - 127.0006 218.6 4 127.0006_27.1 267626860.7 181152920.3 124716496.1 122146527.1 240103436.1 237385178.7 147128759.3 159572230.1 173816156.7 223744740 220341131.7 193976080.6 160349855.6 186011842.2 143537908 177720912.6 144700414.2 149887876.4 180351992.6 180522932 180349840.8 255892734.9 0 191539932.1 233389363.5 238274442 152341181.1 157740329.2 203016547.3 193105494.8 0 208341871.2 197367968.7 213715684.7 189946084.6 184368062.8 198091054.1 230168856.5 173251380.2 204521458.3 217642843.8 223605338 257352543.2 239837670.5 266070346 259592284.1 0 0 134605379.8 55431344.99 114326482.2 58481256.9 118013853.7 58223246.2 311336032.3 197382127.3 138977386.1 295263493.1 128955437.6 225350056.4 130682354.6 214774183.8 57805929.09 110135964.7 226690624 108533408.3 224423726.9 171029721 105721624.1 117408532.4 224051455.8 119290527.6 58316786.4 81528193.53 178317865.3 207130705.9 177502682.1 114828557.8 121372527.3 118523121.3 176304285.7 117024168.1 254703895.4 56011732.47 120241481.3 200553078.4 179331314.9 198249144 119221205.3 126841151 121121578.1 117036585.5 201153615.8 129572940.8 58824077.02 58019571.87 56158903.13 24901771.13 27841740.46 71217480.52 29876399.46 78386142.9 100668247.7 200634966 157131077.2 100009286.4 152728955.8 92042803.18 153319756.8 227161551 84654463.96 81576911.41 265404644.6 157130281.2 26869383.71 146273076.2 159001654 162727890.8 155727911 243110006.9 31583543.98 31214270.85 158453776.2 227426386.1 220243368.2 161297804.8 212157494.4 153382720.6 186134349.1 163149823.1 103359156.6 152903788.4 248400311.9 159580543.2 271553519.8 103098421.5 227359134.9 230667569.2 285117609.4 173720035.1 233664351.6 153380925.5 78021052.87 125175646.9 69403943.27 92163709.65 5468203.962 5375972.063 57250440.76 150639090.2 237154620.4 59260526.26 63223732.11 125458306.8 143221545.7 209960051.7 204945435.3 143740703.6 183529678.5 141034701.5 282035376.7 260564942.4 267126447.1 237546685.5 237442379.7 67661593.55 194179708.3 102075594 114220656.7 152509311.8 65565866.4 207657783.6 103666287.8 163407266 270102798.4 118750469.8 217270761 191298168.6 122426640.3 205087368.5 250849688.9 132896408.2 147529166 149368577.8 168879981.7 139658096.6 147848363.7 57564905.84 108171489.1 3337738.861 150680333.7 127.0006_27.1 - - - - - 127.0006 27.1 4 127.0143_139.9 901845.4541 400741.5469 421861.9091 560976.7062 361352.2184 349850.2973 260196.5099 225231.7695 225590.8236 417034.0426 200876.3351 277555.1714 461740.5743 312968.8489 154175.404 189473.6201 138823.5725 285445.0375 169479.4254 319143.5267 292265.391 330576.3622 313287.5034 137242.2526 207854.4621 277745.4557 232505.363 395418.3675 256269.1471 290201.6669 228684.1387 221255.6404 288569.4292 327832.7781 232586.8793 128406.9413 123984.5047 314474.8679 153525.6644 209558.8931 503729.8175 207951.5166 262634.3483 397422.568 175975.6262 177184.7443 282149.7246 240078.9651 291201.1376 303404.845 245227.0417 363077.6891 187216.7542 344132.1044 242086.0421 306964.1732 284808.431 304968.429 283069.9543 270695.9098 123877.3102 275683.5798 289505.6377 748742.8864 171595.6681 394889.7228 571103.2095 659210.7212 170478.998 167937.0598 190137.0631 406859.2701 273911.2926 290491.6761 377072.4881 460051.555 292221.5465 420198.1445 356200.6244 323259.3186 134629.9854 242179.1748 221343.2733 240056.4874 166822.8487 256888.6057 205314.9238 216616.2518 233663.2208 258296.3538 162630.0339 159392.2132 317908.0316 171144.1436 275735.5251 188862.0982 422370.3183 457457.5541 326029.5336 290183.7115 416008.6288 204355.7083 310093.5313 417946.0954 350016.4103 351590.3617 421293.5602 203600.4985 461714.7034 252188.5644 274953.9891 227001.7546 153444.6295 332928.8924 346243.9479 369983.6138 287025.3053 260796.1114 444078.4544 318767.9405 292986.8001 389152.0574 179383.5749 247308.905 209652.4238 304867.2644 458368.5195 365834.315 440979.2251 176557.4303 387129.2838 127242.3342 147596.6211 212416.0613 306754.7765 373963.3234 306727.1094 250005.9364 432715.4676 370436.7909 282994.3603 402383.5991 159856.7397 305046.076 94427.08587 125291.4211 254922.6055 187869.5813 241222.5068 282058.1577 408521.8102 0 427224.4743 315126.1102 401875.7417 343601.3136 187599.3728 407647.0766 321105.1347 490390.7352 340691.8042 387809.537 261608.9404 328399.1736 282567.0503 365866.4907 439186.7618 157636.6984 351999.4985 429816.886 295945.0182 131206.8671 215923.0475 236449.3538 263760.5415 107226.1311 229851.4989 173030.8982 201283.0472 322691.1524 334024.8078 160636.2772 309185.2328 156770.7068 366144.6465 282793.2837 321761.5823 331898.6381 259114.5454 258258.3555 554692.4016 127.0143_139.9 C00813;C11116 Barbiturate;Barbituric acid;Malonylurea;1-Methylparabanic acid;Imidazolidinetrione methyl- M-H;M-H Multiple InChIKey=HNYOPLTXPVRDBG-UHFFFAOYSA-N;NA 127.0143 139.9 3;3 127.0268_187.7 561535.8017 323066.3944 282755.7112 273958.5723 1039973.939 1118466.936 603242.6807 1036666.686 1148458.269 1309612.278 1270750.768 1224439.195 1144803.318 783073.6676 974149.5723 1227338.056 1024484.37 1035118.757 1186321.945 1138601.061 1159282.965 1476353.897 1050579.523 1156883.535 924759.3734 919492.7143 1109584.673 738047.4484 1161503.146 840540.4048 754740.5898 1221753.53 1183511.295 845111.6664 848329.9374 616616.9962 788406.4204 1272176.538 817105.9706 1239625.813 1214951.287 1256117.587 1340842.931 1207866.668 1329006.514 1342726.213 204925.7075 187501.9357 136416.9626 449167.015 369438.2217 336006.2574 977740.3141 546287.5784 807362.2982 797609.4539 1248872.552 956732.3616 1434199.345 1035025.168 1330408.282 1440909.083 1581572.875 776706.6863 961793.764 974883.5069 969181.7629 1044499.058 1106013.397 1142643.112 1100056.44 1226214.615 1014966.022 976704.6225 1164059.934 863982.4099 803909.3337 991538.6532 747484.7537 599978.6713 1017375.876 1140668.011 1194343.442 1293163.45 870269.1003 889790.6161 837520.0132 1244663.839 648975.6845 1300646.906 473230.274 1175998.249 1262088.252 1121433.528 345329.6244 329468.3104 446469.7986 145431.769 345688.5519 232186.5889 834836.5688 524479.3749 1072050.508 989172.4018 1137263.127 1111253.866 791239.9166 1168571.911 1183620.089 1087314.219 1235757.711 991874.1917 1305948.201 1106028.112 1003623.434 1078191.351 1106898.075 1214134.737 1206262.622 1216805.619 942379.0162 946373.5936 1168736.754 1180583.46 1258657.399 1357210.296 1111687.612 1119077.971 1313514.532 1163598.161 1161618.387 1132679.44 1321328.952 1101201.898 1398246.718 1201057.06 1157858.712 1149183.395 1302047.585 1166327.562 1161304.36 1050082.186 359198.9437 0 264988.0327 77976.50137 236216.4787 120048.1372 889818.8069 875352.5541 1075269.594 900495.9641 869724.3944 1021282.239 1165833.8 1085774.539 1100393.158 1019455.552 914543.7433 1151877.568 1364915.813 1441894.459 1305697.859 1246702.692 1332847.21 1126214.321 1115735.623 962409.5626 891861.0261 1313525.299 1185606.835 1052954.775 905256.4475 1228283.027 1338382.969 1400373.177 1246500.817 1088506.034 1197857.589 1184833.907 1273985.204 1143062.949 1213332.788 1074227.145 1172500.781 1084325.994 1132170.26 323869.2945 108369.7164 324083.9729 523106.2353 127.0268_187.7 C08734 Ammelide;24-Dihydroxy-6-amino-135-triazine M-H Unique NA 127.0268 187.7 3 127.0399_213.8 1851216.735 570062.1276 333432.4702 470714.6764 776063.9673 933902.0293 425726.9147 432244.7857 589427.33 575294.6697 515502.4283 743405.3302 881434.5946 829440.8505 370919.8681 583867.1858 0 706419.524 707144.324 741245.6643 546327.7477 387684.9445 553793.9405 420544.8453 0 831444.0825 464704.9806 689133.4192 857651.7798 591846.5696 589585.6449 526552.1805 541606.5156 467257.4554 606623.1483 473787.8662 137345.5314 609288.1678 402560.901 689801.7902 506998.2542 618646.9288 0 721527.4667 544961.8507 765618.3197 701274.6037 572213.7993 985430.7038 495166.071 576438.1859 697396.7367 580229.4402 534288.429 1277912.747 1032233.619 858344.855 629251.9379 236142.0716 492832.6205 725509.3306 0 0 540660.5205 1323880.275 567131.5032 848865.8152 868273.1684 0 359215.0106 512638.9263 540410.7232 608881.7049 513491.371 475139.4976 734674.6925 1162230.976 826969.2271 838627.8917 626527.52 482952.5189 601624.6257 545001.0879 697961.7186 269463.7984 439108.7204 388782.5458 657891.9989 478645.3984 570590.0962 444146.2494 507026.1704 791530.0989 763185.1844 373874.7082 258570.9479 292522.8932 345483.3127 509794.9018 517221.3034 604675.1573 829566.3047 630182.5692 0 589178.0568 730410.2917 710172.0575 406567.301 660115.233 902476.3346 868522.5806 930750.5733 825547.9392 572822.4988 944023.7859 634480.3058 780013.9103 757599.0159 491309.3666 439552.3386 591044.1028 301351.5883 669406.4091 540206.2019 538843.1328 213428.1804 563748.5709 781063.6406 529050.6146 744606.9909 548759.8966 544378.603 815112.7586 450516.8347 777546.2538 524991.9237 544403.3068 609036.1066 504234.1828 837693.4954 1142098.219 1050344.631 0 97697.72636 1317839.499 411348.9414 376723.4903 0 954509.0896 633951.7726 1019664.164 888294.7559 957464.062 300910.9918 513714.276 719413.1074 1119449.16 864645.6618 567466.1969 495420.5338 414928.7391 715813.3765 1000639.223 578740.2495 379165.7856 0 835244.5989 572100.2241 836125.3901 1004870.672 722561.0789 252493.1854 633767.9018 816264.3688 588565.3186 617842.3106 478376.2558 778114.6352 505726.2377 586326.4547 695536.3638 150556.8826 875526.2645 0 764057.3719 892077.985 898869.4662 436924.3005 403113.3204 341440.799 0 127.0399_213.8 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 127.0399 213.8 3;3;3;3;3;3;3 127.04_141.5 605433.8399 479802.6097 483605.0641 523795.3995 504413.8493 819307.2516 237969.8154 790016.7847 524569.1111 634478.522 830820.9814 276791.3574 655880.8867 1006905.869 678028.4183 1038394.428 0 962806.5621 1159104.552 529680.7155 179558.6474 669039.2418 765897.4153 269921.5497 250705.2583 1015475.739 828856.8056 576259.6551 1354863.798 1081148.828 380120.6142 241939.3314 481707.5928 727816.3829 1032605.563 691607.8828 598944.2777 430892.9203 479408.3924 321468.7693 872026.6067 390326.9968 0 169711.3271 321296.5997 650799.4795 559328.4419 468232.9924 245945.2044 452148.5464 443600.7842 434289.7575 623179.0014 250151.9711 549234.996 673601.3612 161844.3507 593327.6078 456675.6575 1075963.173 0 1058599.834 1195415.076 934609.5247 1464316.121 1123139.871 583663.1172 1275731.296 666359.6422 916007.4894 314849.8659 398021.1077 417564.8554 364043.3956 367697.571 737140.2035 398714.5946 453917.2955 294065.8492 715898.0564 513490.8225 604515.7677 712876.0264 375286.4625 198740.7133 384405.6007 857170.6313 589595.0754 601642.0152 521470.0685 952224.0919 443738.9096 649045.0617 856349.028 356464.5132 265195.6322 644446.3142 458717.0995 653545.5431 61683.51398 648215.1349 388651.3153 494393.7567 442704.7089 843312.3099 620234.1767 532701.7902 383640.0966 1064707.375 837354.8615 1328249.063 198057.1881 429801.8175 628509.6705 689405.1342 745966.1214 442424.2605 569674.1036 510219.4337 310652.8495 323020.9236 195901.8557 316578.549 479237.4516 641796.9499 434498.3823 0 396616.3127 599457.5659 440198.816 810150.9947 599011.9479 626329.5815 329473.5032 454342.181 390392.9675 799979.6399 1110765.156 857220.3931 525817.5772 679164.2343 936965.6137 935974.0285 600414.1896 1028770.68 586260.0812 405229.3021 352996.7587 1002570.582 366139.1182 605308.5826 843890.2636 354991.1161 295406.7432 392858.6242 641582.5928 845449.186 804009.8138 341258.1639 682340.1796 198438.0547 865752.3455 389868.2766 325600.2214 1030377.919 432757.8745 652172.2008 868812.2763 631088.4996 639741.8802 635233.2364 486400.4495 532843.5433 410680.128 670777.7038 542634.4575 367688.9645 705397.2769 0 1300385.695 527374.5653 477271.2238 777579.6615 0 1174876.669 1061624.221 709265.4097 283567.6635 291613.812 220656.2641 690454.1826 127.04_141.5 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 127.04 141.5 3;3;3;3;3;3;3 127.0498_31.3 11211664.62 6373608.103 5802600.911 6277530.352 14561828.21 13814969.47 6493692.395 7603567.267 10949901.12 10208237.97 7881308.883 14389593.58 30629733.11 6430566.4 5807126.81 10703680.92 11106122.67 7459073.198 8878765.047 9963020.43 10975489.72 9484189.974 17046650.86 9693716.929 11842982.28 12027611.02 15043570.93 11274367.69 10386710.21 10339830.14 10632110.7 8340252.066 11963264.45 12167885.35 10309582.24 13268817.38 12303419.61 12157169.35 10693143.8 10932594.5 13950877.44 13212528.1 9860230.881 11028170.24 10684288.19 10949460.54 7406651.323 7275686.75 5644675.78 9548458.783 18375690.11 18552697.66 9188894.233 8385707.321 9465388.964 8033947.61 8659752.189 9543411.778 8874924.599 14908515.12 8405372.288 10247130.64 11713662.85 9523642.25 9508635.847 8989817.798 9011015.42 10756059.08 9581424.389 11246123.03 9311394.077 10363194.13 10396901.1 9863800.877 8178908.007 9316650.453 9034451.298 7941792.137 8710801.676 7928247.605 8702326.75 9633819.761 8807648.993 10453981.86 9350735.187 34321529.95 9433386.265 9681515.589 8589417.483 11326332.19 10338163.75 9760769.792 11011418.77 10516430.76 14881398.24 16167932.1 8614933.41 5825654.547 10960272.56 10083928.94 7789470.134 8222436.077 8309921.325 6216389.656 25881367.69 8311081.583 10745013.6 11032301.48 7107849.593 11064196.84 0 8757438.352 9133989.8 9512912.208 9709920.449 9976218.033 7985759.817 6835055.996 9406086.685 7715395.175 8642308.309 8410521.337 12605252.46 10676982.63 21190636.38 10694266.93 7704283.157 10592856.21 16731817.57 20728176.82 11674839.49 10666790.95 13741411.56 9927211.549 20979396.22 9385242.167 10514586.29 12556368.72 12914001.73 13264717.69 10392812.86 9906129.498 9520953.377 9413488.342 5645182.261 6372516.625 6431786.033 5531464.254 8173779.217 8360273.949 8307865.675 7727723.904 9295606.729 9031841.209 12039861.4 9169811.662 8311615.787 19549300.62 11438873.59 16041171.07 14363403.75 11836444.28 11184237.75 10580745.83 11149186.63 13195169.36 9306642.481 7522682 8128839.445 12756863.38 13251768.11 13104598.94 9920244.172 7576821.418 17207477 13820823.28 11216123.73 10508520.59 14418283.26 12466121.68 21657326.51 15283060.6 11347400.52 11529211.23 8935553.029 10417399.72 9650426.879 6201053.13 5862549.864 7231240.101 8888448.744 127.0498_31.3 C00303 Glutamine;2-Aminoglutaramic acid M-H2O-H Unique NA 127.0498 31.3 1 127.0758_135.6 259083.6119 326042.6677 400067.1416 277536.4869 149519.7058 299501.848 241097.1303 372976.1925 449380.6633 259422.0315 100777.1684 318271.0238 240865.8294 184530.1796 248418.496 350797.5418 269093.0595 342660.9355 330766.9551 329037.8867 84681.53932 195931.2239 198321.0162 428781.6201 185388.0781 430370.3912 125862.2466 290787.6217 383938.4921 290394.8527 215902.0895 109322.0269 326922.6851 343587.7187 279160.0164 164264.3422 153290.6673 242975.9753 256365.8274 201290.0086 31142.19613 371230.693 214844.8046 291759.9066 450972.9102 159983.5394 240235.124 299770.119 407179.6414 262889.5697 191570.9876 298772.4119 149944.3839 211248.8293 213902.2173 129594.9051 496992.4607 466554.937 255520.1093 306031.4315 223119.9441 502085.521 882284.5071 155321.4147 231706.2197 232362.9628 249559.6817 186639.092 306511.4132 214069.424 231910.24 220565.1941 164829.1538 127307.4048 235216.4367 330770.1569 295602.5098 161088.5007 359089.9162 323504.6738 271445.7762 200640.8981 338565.0811 175178.547 320204.0976 344469.8668 196644.5171 282213.8887 267315.0678 225350.6784 233433.3668 195818.0382 301676.7504 171263.0996 211759.1611 275609.0829 135477.2092 301976.559 190636.9419 96568.2964 553082.3306 289684.0805 264804.0313 231004.9925 266514.3666 170840.5099 415705.472 409001.1234 258280.5457 198382.5981 171718.751 196014.4098 264639.3094 427093.2214 211483.7868 69792.28935 423546.3192 154157.6536 282518.2622 121176.0164 351895.999 578033.1523 158064.2124 288235.9346 114744.8247 68279.57904 251000.4981 182885.9054 357022.2452 248144.352 264134.7967 284905.0748 343069.7172 281058.9416 133900.9934 95850.22461 245049.4006 396212.4097 237693.8208 289258.204 232053.7498 84446.74801 297038.6256 435289.1727 352300.768 293491.9352 100465.8764 278528.4373 313155.6411 95773.79129 327895.39 212526.1452 722543.7561 200937.7141 365164.1993 299542.0223 170496.3907 64599.92955 126875.2853 412787.8659 290023.0857 309499.2264 393907.2819 204566.4371 210810.3662 268059.4901 246286.0444 266652.3815 179679.3343 110259.1455 368276.9333 140195.372 311124.915 440011.0423 377918.4518 252397.4224 364566.2428 429906.8874 411687.9508 331364.6087 321702.7829 220770.8934 95241.74104 90558.14809 305164.9184 252433.9755 201351.2438 246314.1053 241821.0314 153336.3855 214699.3914 127.0758_135.6 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 127.0758 135.6 3;3;3;3;3;3;3 127.0758_181.9 735609.0333 274603.8063 722001.5769 390242.0189 381298.3455 538814.8984 352978.19 217299.5701 579888.5881 351917.2565 464157.8585 359786.1719 415807.5754 699494.047 353981.3447 262604.2331 294722.1975 398050.3197 428457.2495 356347.4428 146174.4855 401498.2651 461720.5117 617870.222 511767.296 217564.3604 238452.6639 496142.1871 170669.1832 359614.9621 339469.9856 541015.4582 447932.2747 237126.9401 642142.6661 480213.6505 368995.699 317518.9762 324686.0378 267269.7886 352473.4224 508523.8807 352442.5834 307305.9399 408416.1332 361982.1236 426698.7158 527439.5497 377948.9432 378984.3148 290787.6126 330113.8405 273220.0303 337827.2585 509098.9675 550110.576 597796.104 359296.7644 223046.0858 346092.032 524504.4399 610376.0253 894164.9543 489088.0371 388666.6927 424171.1835 266602.2999 385257.5943 353632.7856 451422.3143 439191.819 569046.0118 265798.0933 399864.1278 233595.883 574335.982 472763.0535 569384.9024 476321.6968 460904.5184 337239.9068 501168.6948 195113.3695 501656.8376 401702.8577 404933.7313 399397.0559 218302.4962 252351.0454 498740.5645 499195.3451 270952.8584 467977.6147 391860.6921 341003.6988 398345.5587 228599.4424 218615.6666 446302.3007 341529.0892 482983.7743 350189.9975 552676.5983 524427.9502 354156.1431 365290.6062 567666.2852 482189.6439 307876.1258 309148.2596 533567.9017 538421.0746 401443.4683 329309.3261 323389.5714 646267.8583 244264.5864 543988.6528 434469.7239 407850.9321 251381.776 571712.849 541448.1983 340731.8392 607929.1446 265434.3475 451306.9511 329023.0094 530551.5236 463203.308 648854.7613 232324.9007 373673.1703 242671.8195 432693.9361 321283.0982 289881.4996 308635.5931 244795.6242 479467.5551 461293.7208 261263.69 454594.0476 562063.0041 449395.2842 212233.2349 599622.5626 388353.5851 398554.2348 393775.7238 580096.3708 294848.3351 807934.1704 398246.1828 415150.2276 360026.2101 170004.3517 230012.3872 392237.5809 398986.8485 435745.6033 489509.6753 339868.741 155141.2838 351048.9467 331381.6085 517543.8187 341905.1306 313149.0234 273491.8274 310588.6278 490696.3636 479799.5093 512410.3245 510144.2192 438858.9398 410645.1876 274760.0278 532382.8917 324050.8178 666531.951 510032.0078 293669.7627 481364.2935 538084.8531 264600.6634 283495.2251 406958.7967 340546.5966 604952.2504 593142.8847 127.0758_181.9 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 127.0758 181.9 3;3;3;3;3;3;3 127.1122_71.6 0 7879400.119 23355262.78 22694423.39 67443.1528 27754.85652 121946.4921 26318.16555 167661.3094 171050.6696 112770.5401 0 0 47309.42786 114174.5447 97797.55857 49307.41852 79300.62581 0 0 0 186792.4683 99045.13536 154765.4251 142278.8075 156712.6008 0 73199.11832 128574.9648 757729.9724 149011.3823 0 0 73510.73784 0 60031.85449 0 131396.0211 0 94674.90847 0 57529.00999 0 223535.0056 172640.6296 193428.3572 23509599.46 22972320.98 7960024.014 4535628.838 25095271.92 24596536.98 256730.4091 251329.108 419798.1233 270363.4141 381928.808 366926.8036 292410.6778 272885.6955 195154.4175 566863.1629 1276850.283 326843.9723 282350.8511 278722.6166 318515.3566 300102.4448 254155.6473 324603.0891 344422.9922 329868.1986 302204.5606 310330.6597 267995.9984 249932.4197 310939.8193 255986.3458 302079.6378 335013.5368 413265.4338 311973.974 263886.7467 308554.6954 189970.4435 247203.7581 269085.5312 246562.4019 376110.5609 377815.3707 228449.8843 223167.3886 348622.0724 317511.7887 23273543.39 23468460.95 4014319.893 5775453.783 23986409.41 24161251.92 119796.4715 252760.8495 239007.6373 195361.6699 150778.9962 135438.5065 225213.6082 72608.3886 215078.106 153562.4588 198025.389 143277.8499 85957.18033 267882.6773 226082.425 321212.4539 234624.8187 260607.69 192459.7133 329168.0006 166962.4799 283942.8773 290472.748 193243.9809 281490.5314 274527.5018 203017.5455 212220.5066 270908.9588 93484.98256 215926.5144 348063.309 229555.6099 277013.1676 193674.2243 242891.9066 220411.7917 259128.2857 167240.7012 373044.5002 252035.3083 309045.6862 22724372.15 23211588.47 6093018.831 6133487.853 22692292.1 22667506.51 97163.09375 129984.2229 0 15325.2533 703208.8344 6048.496929 77574.24699 158653.9821 71679.23492 404629.4274 183265.2766 226116.9938 177212.6975 64600.98396 0 672695.0955 85255.26599 190041.2145 124982.5859 95025.16244 67763.10069 18987.57089 177615.9055 156876.8941 95861.1222 137398.4185 97467.45074 29796.14594 98607.58167 55816.2528 145144.8427 21467.02122 151673.8389 80802.88374 89892.71512 133317.6565 0 145432.1051 0 23043603.3 22780256.47 6028231.991 0 127.1122_71.6 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-H;M-H;M-H;M-H Multiple InChIKey=NUJGJRNETVAIRJ-UHFFFAOYSA-N;InChIKey=OHEFFKYYKJVVOX-UHFFFAOYNA-N;InChIKey=VSMOENVRRABVKN-UHFFFAOYNA-N;InChIKey=RHLVCLIPMVJYKS-UHFFFAOYSA-N 127.1122 71.6 2;2;2;2 127.8696_32.4 762291.1035 0 0 0 738380.2779 622290.5773 1076248.181 1301668.952 742828.442 1018693.785 1261403.892 1288439.545 1291849.398 1231546.252 1001263.915 1462125.207 1272463.083 1301328.786 1576652.07 1186428.109 1973735.043 975346.5948 2057706.121 1407309.383 1592115.88 1490213.026 1635032.703 1747958.838 898299.5645 2390953.374 1526442.475 1467693.118 1563017.179 1298535.076 1378141.971 3115822.008 1800189.631 1076241.677 1513899.054 907379.4065 1070517.681 1419703.787 922207.8452 1073902.651 953880.5487 994414.5176 0 0 0 0 0 0 1043303.342 1125427.676 616737.8874 1101732.016 981436.0194 685916.1986 1215116.443 1711999.655 1208248.455 1472674.889 1048555.88 1072780.433 1793237.988 1429037.861 1370797.896 2665509.733 2404606.994 1655076.844 1310716.538 1302989.628 1708195.436 1463189.517 1347192.783 1229979.173 1412722.158 1178315.67 710304.9191 1192052.07 1343058.112 1411746.034 1913632.57 1391065.485 1970348.055 887246.1637 1754700.332 903979.9037 1398462.789 1700439.755 1135513.87 1500308.895 1452101.389 1229327.154 882185.7189 0 0 0 0 0 965171.362 1145864.525 1169023.918 1392013.686 1178511.76 1018400.112 1216657.948 1185084.692 1411854.965 802258.6551 1788334.538 1445728.254 718598.0347 1375460.517 1021584.235 1508462.108 1431817.904 1653436.941 1043540.591 1210355.052 1221681.358 1366608.924 1332554.378 1341345.552 1798849.914 1956788.943 1202392.482 1231876.555 894739.6309 1595017.498 1467399.366 1534397.077 1449560.546 1193370.319 1420824.929 1119083.689 1636029.274 1503050.7 2053583.509 994205.7859 1079235.082 1403811.014 699854.3682 0 0 0 0 0 1026093.228 1146688.348 1065621.095 1083764.43 1356530.868 1181927.043 1150162.301 1076956.009 1050295.372 1816693.342 1203840.411 1281898.085 1320607.024 1464616.166 2242789.748 1247569.88 917024.9895 1586599.84 1338081.184 1200291.155 1085336.965 1443681.175 1673076.122 1074640.135 1354693.345 1059534.904 949957.5094 1070881.798 1587761.912 1158936.604 988815.6296 1593598.803 862768.695 1325389.378 1238395.383 1582569.382 1567419.938 1240906.076 1130104.141 0 0 0 1686429.688 127.8696_32.4 - - - - - 127.8696 32.4 4 127.9427_20.2 120106.2556 0 0 0 485398.9424 2003181.03 139210.5563 172603.5756 172808.9824 149750.16 133353.815 102424.2055 708623.4219 156239.8956 133980.9236 543972.8301 105874.3329 134266.3743 153088.7557 121692.1254 147225.8344 144022.0186 93366.88535 125434.4719 222907.7811 525541.8399 143330.1686 132170.519 161466.5855 154181.4137 163769.9075 149600.6663 107137.0843 155824.0793 148090.4262 273907.3679 102487.1812 127050.358 135683.0335 123084.0652 142139.2213 122497.5671 176089.6051 139535.1461 631159.1743 695990.6115 0 0 0 519882.3281 913101.7504 807384.5719 116773.2049 131312.9671 164401.4657 153233.9489 172144.4359 154983.269 158770.755 141149.9705 157823.3882 159420.9553 165636.0934 168289.1959 156996.4729 195098.7646 194238.9629 182803.5999 186503.9171 184257.3384 168383.1005 357999.8897 163177.536 168347.0443 202327.4386 198905.2693 187757.1673 147586.993 203446.7658 181350.6539 217496.0052 199635.5064 168155.2729 206347.9032 155655.2615 151389.9317 189608.7127 201978.7633 166220.1247 191286.7128 196989.9322 159378.5595 178227.2359 203125.4297 516525.9316 1744154.795 1121765.327 906795.6047 929541.664 102423.7167 143580.1312 134869.2026 173650.5227 180759.9012 250635.7759 212609.2037 205706.1037 235712.8766 201172.3145 2300710.936 207664.3035 191144.6737 171871.6117 193964.6164 154594.3423 196842.3941 223234.9558 192177.5121 193947.2658 219226.502 152195.6319 154120.5765 161873.3704 171827.2715 174556.1238 169256.9836 196930.1106 205817.4363 174645.2863 103012.6707 227076.1697 178787.7246 202847.1224 205176.9126 264905.6206 186812.8254 187684.2075 192955.876 197552.8018 228474.815 129478.0082 156801.2329 136578.7115 901261.2685 64125.07861 1006196.128 2056095.94 764827.5394 168121.9783 175463.9886 199933.922 167879.1995 169421.9939 179472.6121 161404.4827 161312.5491 193063.2036 186568.1452 177001.2352 190430.1504 206426.6029 192149.9434 184534.2456 179508.8044 188919.8498 166579.4481 173137.3808 160499.1477 165593.275 201070.1477 173737.8553 166823.2836 174671.4573 196902.2254 171716.1079 185495.3219 174264.6245 181699.8893 224550.6057 188344.7362 191069.9873 202855.7208 212901.0555 177673.8301 219512.3519 196928.379 159595.1336 374115.9308 1046439.02 503656.4986 174195.4101 127.9427_20.2 - - - - - 127.9427 20.2 4 128.004_216.2 2399458.8 1116818.085 1109458.783 930254.1988 3626075.824 2892023.797 3211148.464 3491887.592 1815526.277 4158846.65 4168855.381 3969778 3746715.679 3757528.458 3526508.673 3873657.444 3348667.013 3360116.952 3892162.3 3633828.978 3849532.857 4533082.999 3263538.886 3688170.162 2853202.971 4786170.798 2363957.109 3630202.734 3863165.538 2803763.209 3782545.125 2365446.346 3806153.132 4053076.23 4003733.39 1917966.378 3860436.536 3081487.158 2844712.296 3871879.592 4181655.627 4027836.185 4201878.977 4247667.547 4661635.154 4523635.438 0 1539562.974 0 1574871.532 951507.9856 1995352.483 2455210.56 2633749.006 4075308.767 4151156.092 3396793.403 4483325.924 4896504.292 4807585.563 4656800.839 4967275.173 5021802.161 3599279.644 1629985.932 2531015.832 3588919.143 483787.7282 2616623.995 3705658.811 2624715.975 3850526.039 1937515.591 2668648.358 2784033.403 4009564.993 2227929.842 2462866.451 2501551.861 3572713.329 1356777.485 2615274.67 2905525.677 4149718.356 2691168.352 2920850.373 2714500.259 2862058.522 2927544.352 4173690.655 2686185.947 3629504.536 4149719.35 4088474.541 1572998.37 570934.9503 977352.1218 1222443.471 913230.5528 0 1959591.341 2832838.597 3560756.529 3479929.158 1860321.275 4093217.834 3704027.288 4169245.599 4227003.222 3671589.409 3971932.223 1614670.325 4370232.825 2629427.686 3263505.526 3817513.044 4046476.666 3200166.707 3061466.929 3947948.733 3559600.002 3353842.055 3031652.474 3912407.149 2846401.263 4239424.087 3850734.023 3749043.104 3179264.268 4127561.546 3940007.853 3964472.757 4075168.765 3689605.628 4696458.356 2219000.92 3837525.527 3811415.508 4640072.857 3807923.273 3867228.218 3992808.609 1601986.476 1246178.892 1562834.663 909628.0656 1361020.897 1768157.663 1977753.813 1130062.131 3496666.672 3006809.358 3163967.681 2438020.968 4090486.517 3802744.875 3668876.789 3276710.061 2410396.581 1764361.649 5076705.277 4992343.798 4496778.11 4249718.532 4303391.779 3832324.498 3661499.143 2898939.262 267956.5335 4120135.178 3775205.878 1542039.206 2346501.675 4044055.019 4597494.752 4262455.727 4230562.959 2799482.75 3921566.255 1566069.969 4042130.669 2882131.353 2895324.201 3690257.937 3777338.07 2813507.327 4096464.867 892785.6379 1919356.895 675639.2467 975886.2605 128.004_216.2 - - - - - 128.004 216.2 4 128.0082_21.3 109528.2108 1085639.614 366018.2887 359954.7816 3181364.289 3209547.803 52443.37438 143847.201 297155.9225 206831.0701 157696.5796 8838455.268 1230793.574 166986.0819 131240.894 190210.6854 331885.2506 256712.3834 421136.9693 188519.407 208644.0557 146018.3374 986030.5345 168316.195 3045425.79 2938727.735 498444.8 567962.8026 201991.7947 245583.8961 183639.4369 167002.2844 210756.411 336919.8982 182857.9483 199800.1225 331201.5424 155264.319 80449.22575 219205.4551 196658.3426 310802.9582 554234.566 184945.8114 2980437.708 3128064.623 364335.8652 326987.9476 1083400.841 2041828.242 390966.8019 370243.8422 2733418.443 2887044.484 85068.55299 471069.1316 126123.3788 0 226608.8041 522882.7783 62443.85411 143430.2051 491732.74 188540.9084 372019.3819 67481.21389 0 338264.1359 155649.6917 479497.6347 68691.97951 0 2977631.994 2781112.488 285935.0704 333337.3569 105826.4987 122344.8904 0 165968.6885 388211.0294 0 332029.1302 916325.3797 150394.2941 3418861.728 260667.6787 0 51099.64241 130838.3676 0 88019.8723 6305233.896 5426174.318 388752.6877 469486.0149 1921756.277 1586170.1 550917.8651 320490.121 2765451.047 2478972.616 70937.7511 0 1287811.959 0 49399.80152 0 0 31664.62505 501328.8599 0 0 0 134258.4064 0 0 327617.6834 326686.7688 439712.464 2968925.779 2563650.246 607622.5654 311799.3868 469263.7294 1141771.099 403371.8509 36919.1503 1827060.085 742130.5004 41851.28372 186084.3757 1967143.618 0 1595634.838 0 0 294311.1137 193399.1759 387502.1298 5707737.294 6288248.937 469426.5735 491323.5054 2028888.575 1895240.841 521050.278 682405.1635 2870551.967 2792549.933 257904.8471 0 0 0 56713.80229 173047.9145 0 521656.7178 620022.2175 272988.9215 619034.6065 218405.9041 0 295030.9141 354707.2018 148073.9949 630659.9822 2844986.03 2739819.888 111888.8368 0 2245951.923 0 0 234431.5741 146431.8685 0 122589.7867 391262.1988 94664.70982 519462.4084 1227812.959 0 0 155961.1465 5848189.32 5748617.122 601592.0788 697318.9128 2327962.778 195405.1459 128.0082_21.3 - - - - - 128.0082 21.3 4 128.0259_39.2 811843.6797 581651.4431 502635.9321 470517.9843 2646193.522 1050624.777 510190.9463 506314.3362 590425.5604 577889.287 594500.1677 4785029.671 501029.8155 653638.6793 577764.8078 607159.6672 638870.76 663819.454 899129.1251 607821.9554 714013.0025 749025.0933 829032.6789 697009.678 2792230.465 2886706.05 613470.5153 650749.9666 686549.8691 663982.572 641792.681 705509.9827 667204.6217 626274.7533 695261.7468 653806.1832 756104.5382 781843.9679 652951.9547 731509.6493 731165.2427 854176.655 803851.1084 723992.2295 978541.4659 1017294.2 495863.926 514052.3098 578110.2586 717704.6723 2626768.475 2666377.027 955974.9849 984611.7626 419598.944 647985.7862 533639.5986 453523.2107 467209.0704 565677.28 499528.477 549933.8519 614653.1065 446388.816 417262.5362 414054.259 440187.9745 556592.8126 424403.0631 505781.9842 537452.0881 607193.339 2056043.956 825345.3658 504195.1604 642970.6437 509405.0938 523142.537 523126.6651 267686.2619 503089.542 654576.2094 540250.9438 542851.4014 582636.7079 693786.8829 323485.1785 484552.6691 729993.4488 800326.2867 818509.6504 670497.1136 2494093.191 5137653.71 2434149.919 2348859.31 580352.2442 311868.4252 1206927.008 1075544.651 2611484.599 2092639.706 194499.9451 474106.4759 389581.1097 467650.2717 351347.1469 655296.6664 527403.3619 615519.715 230425.5411 230867.6432 523807.7152 654546.4326 418278.1335 631797.6907 480322.1161 511564.5759 273156.8291 357785.2942 2186934.42 3548177.661 593535.7689 992605.3766 622754.112 451664.1184 434899.7722 670036.8958 618531.1347 467685.803 684489.9628 835888.6502 784054.3706 785677.1588 1065810.834 696257.2163 863399.163 1033408.075 1205039.192 1719864.393 2475571.133 2261864.6 945605.0954 945142.0241 395654.6248 450135.1709 263722.4618 176271.9186 2061526.568 804928.5042 706638.432 553731.3278 514145.3861 688966.5892 891491.8835 627047.93 678594.8374 707363.5252 597313.7315 383105.5263 1002327.451 810951.2329 945994.4675 841672.4493 574775.9294 859092.3529 576018.7269 839484.1118 2702723.272 866859.4531 782992.1301 2840703.748 644515.4563 627743.0671 1197493.51 1477793.501 895443.0271 547640.2376 2063019.768 717634.6549 719691.6461 663536.0954 700833.8457 820858.2798 806327.2275 976197.2115 2854436.737 311630.8453 267476.9699 409409.3581 656293.6124 128.0259_39.2 C07910;C17369 Thalidomide;Northienamycin M-2H;M-2H Multiple InChIKey=UEJJHQNACJXSKW-UHFFFAOYSA-N;NA 128.0259 39.2 4;4 128.0346_25.8 34957099.88 144168941.8 73575690.76 65851673.95 282308624.2 281427097.8 28056614.39 45586702.56 48288011.15 37984458.74 32045717.21 710100572.4 118615984.7 40657981.3 33924217.01 39287682.4 52681593.3 41778262.25 56736638.43 37445888.42 43258905.17 33962767.1 103945354.8 36706202.97 260578838.4 245784311.7 62118388.86 75391605.06 43177659.66 44726368.09 42670164.87 37622904.56 41001715.47 48813198.04 39960432.46 44258926.43 54406806.59 39608222.45 35458540.93 40878664.5 40964476.19 48291779.1 66984901.45 35024728.52 261545647.1 258593551 72390085.23 69629675.48 155861309.7 262458977.1 86161058.23 92258958.6 219371131.1 221881424.5 28270217.91 59765876.92 36526496.58 15075872.45 35097635.04 71887305.21 25940308.92 41668951.52 88906854.59 32104492.72 62780772.95 26679469 1761278.488 68129358.77 37686879.12 90700950.45 25550014.73 6660728.952 227088153.5 208695606.2 64360543.3 60297997.93 31634305.83 26641573.1 4885215.612 44390671.84 73773979.85 14247855.69 56501743.55 119033269.1 35768538.83 280796483.6 57542679.52 11111267.04 23046534.37 44165155.87 3420159.171 30784830.7 438208467.2 501884885 76411466.63 84277767.32 223172220.5 230976140.2 84331570.28 76413880.93 207869654.8 193946125.2 31553399.33 0 169344712.6 0 30853708.11 0 0 26864850.53 62986391.26 0 15135051.24 3706911.021 34079708.89 3633193.88 0 73933273.91 61365237.56 76797375.59 293090021 270093598.5 102446108.6 60001780.37 65550715.45 158991052.8 72664108.22 34387342.93 160605377.5 80021323.99 36816609.06 59661585.02 160565863.4 0 183718055.7 0 13142087.37 74612514.59 37089090 45973441.95 400245918.1 444721528.1 70970464.96 72716814.05 255939965.7 235808796.8 87147614.93 92409919.69 222810045.4 235424269.5 44916094.03 0 4828187.359 0 19801771.51 17567221.98 4958940.523 66438936.37 89587076.24 75351593.73 94136323.51 62245865.93 0 55339776.14 57252398.41 49118576.4 84084582.39 254127249.4 247141477.6 38537738.4 28526527.92 265041879.9 0 10688998.13 40048030.33 42797945.27 8709619.638 39901794.13 98786427.74 50484235.21 60998516.94 157576265.1 13516678.09 13761110.39 54069086.91 444262272.4 396933202.9 90969604.28 100663447.4 265440111.7 28065610.41 128.0346_25.8 C01879;C01879;C01879;C01879;C01879 1-Pyrroline-4-hydroxy-2-carboxylate;L-1-Pyrroline-3-hydroxy-5-carboxylate;3-Hydroxy-L-1-pyrroline-5-carboxylate;(3R5S)-1-Pyrroline-3-hydroxy-5-carboxylate;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;4-Oxoproline;4-Oxo-L-proline;5-Oxo-D-proline;D-Pyroglutamic acid;D-5-Pyrrolidone-2-carboxylic acid M-H;M-H;M-H;M-H;M-H Multiple InChIKey=ODHCTXKNWHHXJC-VKHMYHEASA-N;InChIKey=ODHCTXKNWHHXJC-VKHMYHEASA-N;InChIKey=ODHCTXKNWHHXJC-VKHMYHEASA-N;InChIKey=ODHCTXKNWHHXJC-VKHMYHEASA-N;InChIKey=ODHCTXKNWHHXJC-VKHMYHEASA-N 128.0346 25.8 1;1;1;1;1 128.0442_289 2397201.411 1835866.492 1913952.164 2595698.073 3114897.748 1193414 1974952.043 2030424.114 2797944.601 2783767.598 2908997.743 2293204.491 2908387.579 2286660.543 2979293.615 3170706.13 3094256.37 3030579.817 1224512.543 1524435.9 2182779.53 2535667.189 3059627.464 3020189.914 2319791.064 2559210.75 3067112.182 3281452.388 3230895.71 2135998.092 2951556.979 2113198.619 1996761.501 2951984.574 1965802.287 3051478.232 2168916.917 2807594.32 2178205.402 2071625.495 3227339.974 2373945.517 1649882.695 3349694.962 1890582.764 2017391.769 4398637.056 2270486.994 1126919.642 3784027.3 4680772.121 4414183.736 4382370.367 1973561.924 3791228.454 3855869.204 2969391.224 2865583.543 2797864.259 3016432.008 3966464.025 2834849.88 3882273.24 2245638.766 1977023.524 2342935.219 2494172.004 1306967.895 2343610.838 2289205.397 1129228.388 1209827.647 2401627.659 2637593.039 2294525.386 2127218.559 1952833.206 1181830.913 2303094.713 2456386.677 1761439.71 1837685.985 2460476.596 2186694.648 1632811.056 2248142.411 814763.5995 1659151.151 2366476.195 1681217.969 1887165.305 1647233.51 2079799.674 1915262.184 2029964.442 1983267.307 1746769.666 2903134.392 4116190.925 3261360.428 1739078.083 2589868.086 3142009.621 2623687.56 2677062.841 2772703.784 2639566.033 2930328.371 2621360.732 2793250.618 2988670.628 2987009.659 1220306.261 1890592.297 2843006.163 234878.488 2041238.036 1301558.946 1205159.007 2040451.261 3045740.402 2386405.897 2771184.565 1651592.066 2164713.08 2218082.234 2831103.64 1976642.838 1340859.699 2607395.274 2720203.922 1873353.512 2006523.534 517449.1349 2541655.862 306260.5383 2715818.244 2956717.601 2778425.263 2632676.238 3428302.946 2377422.121 3173682.007 3145180.822 1954037.153 2233531.725 2220088.126 2157373.187 3240643.662 2516395.959 1945326.377 1938858.557 1981619.12 1156141.223 2681135.439 1979443.711 2836013.039 2759635.943 1140416.327 2009739.288 1887764.139 2170632.518 2065713.963 2542934.594 2729806.121 2581538.026 2752836.518 2616349.471 2007162.938 2826717.527 3001613.564 3045844.12 1146218.674 2644693.473 2153915.443 1897551.031 1269904.231 2025004.458 1589825.785 2047094.3 2890994.405 1362435.426 2244430.249 1981290.905 1881860.803 3427411.939 3406572.024 1907361.662 5276286.254 3064464.537 4613342.281 128.0442_289 - - - - - 128.0442 289 4 128.0523_41 95102737.36 72676657.87 59395531.37 62182925.09 134122417.9 138833460.8 39956164.71 43533549.8 63665904.57 63756873.22 61698265.75 37517790.96 51418616.17 67694953.08 49946695.96 64287430.9 63821479.69 65155807.04 48842337.48 55764998.66 78442855.64 96292211.78 94455154.04 74327899.36 134871855.4 130251934.2 62953906.16 69524165.4 78935402.64 70441150.28 69970571.39 77707757.62 79924344.57 76212336.08 82404979.09 73541613.25 90805701.55 100578092.6 72154737.43 86345459.43 84954305.94 101448595.1 96935457.94 79493208.29 138745024.9 135654176.8 65290917.95 61950636.78 59091289.46 83471389.9 174127672.4 178236745.2 85573427.79 86651879.28 66524800.96 65961589.15 70058133.41 67435528.34 67521793.89 69661743.26 66724413.59 69704688.96 74135251.07 66199662.99 62854563.88 64271209.83 64062440.84 70420382.29 64196452.09 66756503.3 67163566.86 70843907.01 80027274.03 80319484.08 66474860.56 75292045.94 66812305.5 66778569.62 67497432.98 59124449.5 65275402.46 72887909.35 68521796.71 70851295.08 69194491.69 69133892.5 61127219.19 71498071.65 75824161.39 82870988.51 80645784.75 74052132.13 91753129.26 90920166.5 156174266.1 158816892.5 77683274.39 57419656.25 133022889.6 130142825.3 95948759.75 90421478.65 37237737.34 54222333.27 50693422.3 63515110.93 61675772.7 72171883.03 57231617.21 68522984.2 44114627.16 41771502.96 65787821.48 56401805.37 56901827.37 67840488.56 57180688.15 60566345.88 60923887.83 50110315.42 91392734.17 87968526.14 73523846.06 74585746.98 59880330.97 65825493.31 58193692.57 81639068.11 79274456.05 64093442.96 84505441.18 68774974.59 89519156.03 86504434.75 112058789 80016296.95 89092111.99 110123301.3 115257423.9 150912738.2 113367339.5 105467293.3 121363858 113131633.5 57802930.23 57429685.87 59157312.1 59433868.07 80706253.9 70967530.29 67901555.27 53673340.11 55053624.64 64920704.36 84623997.97 72030489.09 75292029.08 76392574.38 57103384.22 50236731.63 100480909.9 100776304.2 95513301.95 84596159.1 62571882.11 82802383.68 67706295.88 72414562.5 79387301.78 97020984.3 88145386.94 85433666.52 70091388.66 68161920.37 113634885.8 129630439.4 92776293.62 64278770.35 183130748.3 74297882.38 90411747.31 80370328.55 80760888.17 90281657 96884012.07 94673103.44 94649485.67 62558617.49 62544649.47 70657821.56 71242704.81 128.0523_41 - - - - - 128.0523 41 4 128.0611_21.4 118968.9754 1062062.735 365493.5003 359585.7724 3292241.705 3145287.841 46210.58379 149919.2205 274194.6698 199271.4787 145132.5729 9190826.146 1281306.89 162090.762 155760.2642 167389.3415 348834.8279 249181.9356 415397.0265 189619.5113 213941.615 119989.6548 976963.4689 140566.3951 3000839.877 2856680.191 502535.5908 678324.3515 252685.1008 272776.8825 192351.8752 171698.8977 203396.3424 328376.4707 187809.4864 230746.3931 365365.3768 178511.7317 111683.5457 233467.5181 247510.8985 268054.484 539942.2094 185203.7474 2926989.439 2943590.793 308619.6082 332961.1927 1080859.046 2099203.394 477656.4871 531938.8106 2831399.586 2919455.067 30653.03546 383079.6833 110343.993 0 123073.5685 596817.0384 33903.39439 113116.4362 435141.2606 170553.4026 354450.6016 21450.9968 0 389626.9298 169286.4938 467125.723 0 0 3021281.035 2876295.75 374349.5781 328159.2525 35672.14799 137801.882 0 184202.916 346530.095 0 235926.8282 999695.372 123409.2395 3639941.326 244704.7914 0 91428.7652 145396.0233 0 87011.20172 5903760.486 5820345.907 383309.6678 582593.2284 1951094.707 1784999.536 431135.064 305952.1107 2930356.745 2824734.451 78985.16973 0 1440972.982 0 0 0 0 421143.6505 416774.2536 0 0 0 88355.79071 0 0 301536.7951 197424.4795 343040.9039 3190281.575 2954956.36 621168.0539 234448.4883 387216.8411 1222189.183 244350.5561 124877.1853 1888214.835 754412.0549 50320.14648 195670.3135 1984446.93 0 1715968.405 0 0 290062.8123 76619.11018 317747.1685 5968137.291 5613755.178 631012.4563 379347.2993 2100456.819 1944516.537 566546.4478 579144.7865 2940731.935 2471437.721 211060.8641 0 0 0 113504.9256 0 0 493932.3961 541136.0543 368796.172 509954.6847 247226.3752 0 340383.4847 419444.3174 129647.8708 642032.51 2434244.704 2247894.545 123672.1636 112334.9424 2140607.144 0 0 274700.7655 210179.0445 0 157567.6633 613601.5316 128368.7832 507487.002 1123512.391 0 0 112361.8975 6789673.302 5531601.787 695638.024 823643.0496 2217461.503 203960.099 128.0611_21.4 - - - - - 128.0611 21.4 4 128.0788_39.4 908618.6581 458129.7743 364551.0895 524797.5973 1493956.427 1392357.2 381529.5761 384097.5478 584290.3277 566176.8076 632478.0747 265382.1151 432658.9238 593345.6315 494414.232 600073.451 558476.6372 623913.315 406855.635 566911.9997 758437.6672 812939.246 989270.1103 785557.8112 1401743.694 1398413.069 539739.015 635078.9157 750252.3616 698228.4677 666008.9943 710180.0209 703363.5789 599627.4261 690651.4535 698175.211 870144.8506 891797.4451 660333.4108 807507.4783 792523.2055 1052056.019 866215.9206 734848.6923 1360182.246 1432779.037 488360.4427 390227.0615 541871.7796 732700.0508 1808269.001 1897529.47 864090.5159 882907.0907 552427.3772 593619.5328 591935.6046 586805.7505 603290.7014 621464.6107 585974.7523 620631.6005 664953.9832 532402.1328 577395.954 562575.6151 580880.7135 628026.6791 546814.8198 606127.1616 593064.7963 659548.0686 804224.0412 796472.4181 591651.4958 669084.0239 611675.1306 623557.398 620187.932 480418.8727 625789.2216 694325.0393 647715.9025 614234.122 649362.6069 631044.4298 495493.7424 588301.1447 747253.5849 764623.0559 799833.6345 709352.8259 887465.1055 934706.4447 1655844.826 1697356.503 689989.3618 501367.658 1239214.742 1090107.965 1101835.707 1016561.978 269940.5418 424191.463 400169.2652 586550.1728 474841.1239 704051.039 504883.4438 690347.8939 268060.6705 244370.4052 650699.5015 590572.2232 488047.1798 697304.9832 523752.8619 486287.6677 448342.6557 412485.85 1031754.232 954253.6605 628510.2187 750107.6177 503929.7451 491173.2823 507481.6927 674150.6674 723921.6518 601373.7924 721662.8916 657008.9176 915270.2125 842889.4976 1083194.594 717577.1533 839235.5415 944524.5301 1133527.435 1727457.763 1123009.762 1113984.976 995564.4141 995960.5742 524480.4147 441069.7981 244397.3742 273500.0587 952650.1229 960674.0561 668679.3316 597023.4988 505368.558 653334.8352 918068.0061 580985.3185 790532.2472 741820.1397 481814.5996 420080.4582 946946.4169 789100.1737 939888.1274 743962.2892 624576.3847 791986.6736 521337.4445 805840.9791 907250.7099 859560.1282 749256.1926 710332.4045 564831.6483 647587.9137 1040628.762 1368409.678 983267.5865 479422.8431 2102721.396 639614.6469 686177.1539 721598.2482 797618.8504 865038.0702 787969.1187 930011.1416 980574.8115 364691.5501 329872.493 465560.3416 656257.0996 128.0788_39.4 - - - - - 128.0788 39.4 4 128.1155_75.1 0 435688.4851 1947060.692 1871892.206 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 0 0 0 2096047.962 1909372.976 468172.0322 0 2323065.634 1901800.292 0 0 0 0 0 0 0 0 0 0 959079.9798 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1662846.165 1935713.595 62352.31868 548986.9357 1088699.353 939993.4427 0 1235262.161 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 1117665.432 1104299.683 611426.1436 280156.3371 1908651.876 1669009.922 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 2258701.678 1428741.319 239689.1254 0 128.1155_75.1 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_[-0];M_[-0];M_[-0];M_[-0] Multiple InChIKey=NUJGJRNETVAIRJ-UHFFFAOYSA-N;InChIKey=OHEFFKYYKJVVOX-UHFFFAOYNA-N;InChIKey=VSMOENVRRABVKN-UHFFFAOYNA-N;InChIKey=RHLVCLIPMVJYKS-UHFFFAOYSA-N 128.1155 75.1 2;2;2;2 128.8914_29.6 8423355.844 9791994.909 16243014.22 14809672.19 24061044.16 26580437.22 40898429.13 70937490.79 46084225.14 53386585.75 54737775.12 42350704.27 57473548.82 65256858.65 49854071.41 68581067.03 63243462.03 54300015.85 70490492.09 45644790.89 63711997.37 41783401.12 47835553.95 38904873.85 32807189.02 35900284.23 58070328.88 60026733.2 43450136.95 49058360.89 57090569.72 53035603.23 55434317.21 45975898.3 58606012.45 44155145.83 44542219.19 39627797.99 51389900.89 41032638.68 42745403.27 49358176.34 36475524.34 37371145.24 25289853.96 23611217.76 11066290.17 13467180.14 12445342.18 4552672.263 5112791.869 4769848.456 47301727.53 45332709.43 56250248.19 45696243.43 50095449.35 57045234.97 56307028.47 55822590.52 33365288.28 40720220.99 36853029.22 37564490.91 45279423.76 38399762.17 49853145.83 39743540.94 57029277.27 45001435.4 44312906.98 55278465.87 31383946.52 29428417.22 49665561.97 55503840.88 50340999.05 38776350.25 45660039.32 49048101.16 44120652.57 44794626.42 52882020.89 69959256.23 53965369.25 54551008.02 72633665.13 47132776.21 49543407.55 65250725.12 41606873.16 49368441.84 45789024.29 40351137.38 5095872.176 3547617.9 1310200.959 5137685.233 7811731.336 7044763.467 30974767.2 31621375.81 48834238.61 47968173.8 56496211.87 51104099.45 54014769.95 65757989.3 59571885.41 29830190.25 45691398.5 52572678.46 31283768.54 50966317.84 47279526.78 59641257.49 54311774.66 50465695.43 60095990.12 46509324.63 25385247.31 23592512.9 55858466.04 47849076.14 52806670.85 44781402.51 54620756.6 41820641.19 66635269.27 48052069.13 47573566.58 62814609.24 41434888.77 53431714.3 50888811.94 43483126.32 54232583.7 56631510.98 34826969.54 47597373.79 32380514.6 38431086.16 6250835.913 4930063.204 4934036.335 13500008.85 16051076.32 13875909.42 31976208.04 30869674.08 33063770.71 42816085.38 47781209.21 37521923.54 51875099.68 60607970.77 48495859.13 41117523.62 46328493.69 61476417.46 37317213.09 55344371.68 32134442.63 34277090.15 25194064.29 67632366.69 55063557 30411981.2 25953764.16 61359846.99 59137736.79 40583356.36 41487854.63 48498981.03 39543503.77 62431005.5 69548804.07 59548326.29 60864150.87 61590413.26 42267320.42 68410432.06 52668688.65 31780478.49 39529980.71 47444435.38 46060829.53 19065226.82 17917948.51 14773774.36 11313522.45 128.8914_29.6 - - - - - 128.8914 29.6 4 128.9589_182.4 2782143.189 6085521.221 3964827.54 4691236.446 2494116.742 2475742.635 2115682.462 2087396.874 2624988.747 1274200.702 2040067.892 2736527.797 1973340.622 1933980.34 1802105.061 1945000.936 2393993.693 2526891.584 2533567.448 2486374.623 2716682.099 2918694.839 2381733.05 2546168.613 2617564.152 2875237.309 1850701.79 1935569.532 2911404.572 1783394.873 2924722.585 2668717.022 1365190.534 2481534.132 2071023.042 1052087.982 1136880.721 2991123.707 2077255.154 2759425.393 2653718.348 2826404.331 2618644.26 2850112.858 2663110.813 1991975.806 4146624.528 3602768.398 6747653.94 6923090.865 2315744.769 3732433.104 1916302.624 1869113.191 1610999.308 1371405.73 2965464.627 2443442.843 2988874.043 1831170.686 1937643.106 2029154.591 3128070.434 4178165.466 3528396.396 2496804.93 2727986.852 2893444.641 2655614.679 2971599.116 2496593.684 2203288.845 1808068.932 1472969.622 2678745.559 2911433.652 2875709.393 2205596.142 2509489.703 2322579.281 2606927.445 2455862.472 1986171.99 2863575.665 1764383.964 2734738.339 2078086.883 2475589.655 2742004.715 2398801.412 1819066.754 2666051.747 2608292.673 1254446.695 3601698.585 2251807.686 7141415.267 6708991.379 3791296.792 5401948.565 2247894.33 1564336.757 2620141.336 2001847.411 2341891.131 1901370.073 2296941.673 2754106.673 1373968.796 2230439.826 3563537.656 2897360.309 2922056.874 1725276.383 3294933.076 2456693.219 2755524.436 2452636.439 2108304.812 2451524.079 1794680.103 1832234.618 1863335.278 1745823.862 3071685.76 2042033.37 2545611.744 2086482.716 2634430.751 1307016.596 2588026.03 2674415.512 2681643.871 2320473.956 1966211.492 2777412.517 1911254.396 2662892.755 2171014.178 1635481.312 2729455.9 2532488.775 1958942.028 4279703.075 7707955.421 6361113.884 4323587.021 2836085.14 1993168.37 1922399.686 2124821.662 2248620.872 2580748.336 2342687.138 2397549.526 3109303.685 2667031.456 2325234.437 3062556.375 2664702.798 2932291.96 2849193.623 2034197.749 2365992.303 3435601.922 2426487.987 2374141.626 784207.6796 1427199.91 2835417.852 3290074.038 3492813.514 2990212.912 3191369.782 3139206.876 1316741.804 2192444.701 2710487.335 2530127.432 2314869.955 2622640.199 2045804.835 2974232.745 2904521.252 1510369.428 3233070.362 3017716.021 4591104.024 3872619.506 4270445.687 0 128.9589_182.4 - - - - - 128.9589 182.4 4 128.9589_26.6 6736509.151 33440763.63 19604850.55 19861029.51 2637835.119 2656634.717 1950514.464 2870805.134 4896503.827 2269309.933 5254527.695 3469926.855 1988688.951 3920579.356 4705296.685 1086118.528 0 4071018.662 2967106.104 1930449.808 5061882.872 4193137.916 5343867.762 4168173.3 4301350.628 5808456.969 3327880.317 1011164.351 4733576.035 4350011.17 1465979.439 3544387.873 688647.8477 2323069.952 3309551.345 1356804.033 724347.4599 3756696.138 4773789.658 5147586.945 4020228.493 1821005.837 3772565.136 1299551.934 6259548.842 2438216.674 21328634.89 19959705.78 24612279.28 28650567.21 22056977.49 23621152.11 2705809.751 2803660.683 2256981.064 2566875.08 5606285.861 3566045.863 4826081.235 2009222.294 3575983.362 3978612.194 4810870.69 6538260.828 4593084.078 4020540.068 3293845.077 2695742.641 1967824.698 4664802.596 2173935.151 3916834.514 4875052.383 3718183.181 2724333.402 3742704.42 3645335.809 1642153.738 1915154.951 2606804.164 5143045.236 2745668.717 1881680.279 3175533.32 1652240.273 1950226.228 1768034.191 1927348.338 2199392.499 1958423.246 2208008.702 1706007.003 3974216.674 4576833.919 22444223.06 21637449.53 27115502.69 27113026.16 22536962.18 22019348 3675900.201 3512208.026 3525132.424 2883249.43 2562477.917 2892531.741 2471572.25 2499474.081 1717641.429 2997703.157 2585712.466 2688808.028 4201130.921 3122559.303 3966229.384 2680040.96 2451630.56 3211532.313 2980973.633 3365975.578 4397990.459 4101599.398 2694422.788 2507386.93 2231586.409 2668934.133 2904028.142 2966971.789 2893907.486 2158389.492 2983038.243 2368043.791 2849391.879 3143829.448 1586411.217 3124171.836 3007830.427 3035054.968 2759508.431 2867919.462 5704745.281 3782125.583 23224760.67 22839460.43 28922584.41 31524426.8 19492518.91 19691352.75 3704596.661 3756889.495 3258483.124 2447308.757 3730960.049 3643269.178 2428921.834 2530916.245 2554458.844 2286648.323 2789471.878 2639623.84 2370818.799 2680244.311 1990966.804 2390504.793 3096895.962 2317137.077 2339215.081 4431997.671 3338808.007 2630231.99 3048169.635 4155716.523 3549998.67 2982985.891 2260406.411 1918014.103 2731946.972 3157294.652 1835146.483 2583254.849 2910338.084 2474885.529 3497926.763 2814138.044 2770196.769 5934559.029 5108543.599 20527388.74 21286297.46 28568562.08 3639273.547 128.9589_26.6 - - - - - 128.9589 26.6 4 128.9718_81.7 317990.6122 270919.8842 318612.1623 357228.5233 50600.91259 205329.3834 204143.073 103367.0663 190118.3675 436390.9052 302846.2496 407469.3214 105126.3565 195019.9306 295343.7107 321665.8131 253254.3505 157350.6153 201795.8582 390351.0627 502979.1142 187756.8058 236452.3217 170730.0086 274738.2554 245992.4212 230299.5882 497255.2936 260645.1031 317923.9588 120565.4286 199208.6315 206573.6792 298249.5584 87621.62785 362837.4192 482046.37 241001.1899 258295.4972 277539.7891 167709.9834 324332.994 64730.82881 220577.4622 263999.5908 324926.1492 473648.9423 346269.2749 0 0 920160.9779 404485.093 209986.6711 139596.7837 206061.5925 264892.074 325166.3619 245541.177 274492.9546 435441.8658 228359.3862 273316.5426 335696.3302 221188.2132 273549.3549 274083.835 274905.4708 242629.1713 259873.9511 222661.6615 214836.8234 218530.016 131591.3154 233072.1359 251631.039 305918.2852 177539.3133 218840.0207 273150.7334 228138.9247 276893.9467 211304.4996 227241.6404 312250.2225 232444.7162 207511.5744 270064.5816 221595.4802 257188.2735 241214.0804 208313.7577 218754.8003 286116.8934 243369.2919 0 242800.2296 0 0 995141.5023 533603.9014 177004.7885 234149.0413 141865.4063 118939.9197 178251.4315 183106.6543 221539.535 124635.62 234043.493 293227.5649 333621.2989 210410.0508 277660.751 185667.5693 194584.0571 288155.7725 321407.7943 140987.0097 244056.5105 205975.8485 177478.5832 116608.4746 175532.9758 210558.9912 296545.3005 188133.8818 228986.1647 210361.5767 349725.2365 343463.0936 250750.2288 304404.7413 165045.7726 260645.1886 306154.498 246554.4875 221670.4931 274884.0482 383169.5908 256344.2899 203131.5166 338938.9798 679271.7279 0 0 0 1255084.027 0 206739.8931 162840.9346 310271.5786 232535.1295 293623.2637 168726.6657 178533.9108 299457.6403 279904.3383 161005.1037 282134.0689 163044.1671 260962.1909 243173.8798 420868.3267 207605.9988 247396.6005 282924.7819 251431.0215 171177.8396 262078.8772 160103.4869 213032.8177 181827.8806 305639.1148 313554.6219 358305.8459 212986.5623 200759.83 215160.932 220069.2894 312667.7559 177796.0091 221231.6849 265209.6783 287034.2314 258266.628 266412.3196 223410.4252 554285.7588 0 0 197224.0208 128.9718_81.7 C20608 (S)-2-Chloropropanoate;(S)-2-Chloropropanoic acid M+Na-2H Unique NA 128.9718 81.7 4 129.0049_193 342739.7843 250599.8592 187032.0397 243938.976 661354.8961 554954.4225 285736.8491 657819.275 623676.6607 500288.1266 872345.0483 620056.7899 705162.1529 751949.9571 391841.8757 723638.911 554939.2346 689761.0813 395833.9926 561786.9573 685898.2047 564854.3335 363769.8237 545882.107 619291.0921 749718.2001 303079.6753 711709.8435 443307.8299 640624.8888 352202.3993 605662.4161 684261.0671 634917.116 772909.5018 335618.9666 695172.5474 518892.9786 618029.3528 675232.5958 666576.0841 716835.6057 527825.4511 275942.1069 626118.7553 742607.9853 267740.085 284142.123 218331.9436 258028.8572 357071.0573 401810.0699 470154.6094 307071.5325 545797.9161 554311.6445 721042.125 961734.4059 606844.7684 782265.7317 720218.1113 803071.9879 784993.7247 606615.0957 468097.2751 506805.7601 385352.835 496063.7028 718225.9349 501811.9994 714211.7029 544251.7654 365532.2274 721320.7561 511470.8513 576167.6272 463413.8245 293993.5098 620527.9319 377451.4471 159892.3882 698178.8945 486966.7931 719670.5688 611411.5827 642609.6274 480494.5596 606733.892 683952.1484 592525.1453 631788.3726 441643.5191 582681.2593 273116.6958 315615.1399 341179.3643 330824.6547 395426.3633 213073.8616 417206.3076 423233.3169 467134.1143 452778.1105 350392.3565 465406.8685 534614.3699 351752.9645 478159.3527 573002.7373 459318.1855 452715.3015 519947.3483 756402.559 653406.8773 638916.1748 695977.336 350381.7622 822144.2178 707453.2096 687672.1786 481076.1845 329473.5756 647410.5157 528387.5828 709687.4672 494056.0673 460048.0556 653543.4678 673848.5372 646654.16 685854.5031 690369.9359 505805.1219 470906.4341 758989.0764 728212.3196 462997.427 774388.995 906929.4703 540836.2382 454787.9964 406598.4081 253707.4593 476748.4218 290849.1072 421453.5885 429939.7756 466537.205 778190.1969 373707.6519 452551.2163 821288.2078 503562.4005 272031.2854 481638.6427 443723.6806 334240.1682 353917.7388 300827.8841 432905.2213 895346.9081 505556.9801 865472.7511 697452.7624 615950.534 592821.2537 637813.4672 518627.277 506133.9824 813188.5724 348864.6485 586392.1328 192155.3657 563010.2479 637495.3847 565161.0436 775398.9154 588614.389 711792.73 640259.0791 512308.8368 631160.6582 553361.747 507979.9906 561730.6059 342528.26 707461.5572 290743.6402 483797.4154 411705.7077 328367.4423 129.0049_193 C07047;C07888 Ifosfamide;Isophosphamide;Cyclophosphamide M-2H;M-2H Multiple InChIKey=HOMGKSMUEGBAAB-UHFFFAOYSA-N;InChIKey=CMSMOCZEIVJLDB-UHFFFAOYSA-N 129.0049 193 4;4 129.0049_59.6 1150883.13 360069.234 420799.2211 257422.3995 1020352.474 935321.9073 581555.0383 525983.8452 805725.0482 485004.4815 894624.8421 844463.141 624644.5305 648455.5645 651789.162 664260.856 331960.785 437612.3076 898960.9678 636647.7459 805307.3939 995785.6596 322616.4946 608894.8033 981513.5227 781115.8362 550896.9494 553425.5222 528001.542 722110.9772 421625.3128 909783.1118 545588.0526 830679.7597 782133.6381 604690.3467 767512.5782 327864.8236 601898.4358 891065.5639 676500.0224 718422.9267 759647.4582 901277.29 1019108.201 1094055.024 463130.8261 393669.5999 624720.3718 534608.0118 179373.339 445146.1184 831323.4942 752144.7571 925567.3492 919127.9388 999730.2564 833845.9035 791761.3516 1166602.576 650458.2474 893630.4118 1226610.767 516809.7289 570683.2831 617065.9985 762174.8499 675185.2231 693823.0033 785142.5245 384428.0953 771151.9475 599241.4691 431348.4729 385583.3345 886551.6829 583343.1217 550663.4466 689779.0786 401419.3953 751332.6816 829727.5484 683273.4642 394688.1391 775025.4656 863461.7856 538687.9765 706587.8281 638342.9263 795682.6619 675084.1544 387932.595 919441.3302 788998.8061 314275.0315 331537.0233 383964.6677 320534.1041 308502.2348 316233.924 749932.9011 451506.0105 806862.9609 787471.3738 596889.2216 670182.6974 551690.2805 400056.9921 477112.249 933566.0538 762773.6604 691433.4029 984885.1775 758568.6872 606978.5741 609226.6387 919004.9273 873421.8373 413108.0922 595341.9243 709487.2957 657039.7114 669544.2942 512769.4621 839919.6961 946427.1091 395066.0081 898433.217 771355.2006 795637.7675 770103.1187 668573.7739 732347.2937 386947.5869 1035033.403 853481.1497 522308.976 495966.9133 785573.8774 897138.3288 957737.546 820037.6825 283779.7971 222854.736 498348.5629 291309.8772 361108.1171 429604.5697 571651.28 473370.3404 1074064.714 516403.9924 689129.0303 564282.741 457812.998 822917.0034 671899.1059 763403.0293 764634.883 833992.3947 1089102.652 759539.9189 750857.5726 607576.8233 951638.423 849677.2205 695160.815 376051.7182 510190.817 901242.7883 501288.4708 808049.5281 618906.0886 370540.4298 1153985.133 299462.2568 808093.6009 718008.3853 297095.4369 699687.2033 1050820.852 506530.5872 653793.1887 883470.149 921542.1481 798273.0102 952685.6078 434493.0107 320634.3313 193799.3014 959127.8891 129.0049_59.6 C07047;C07888 Ifosfamide;Isophosphamide;Cyclophosphamide M-2H;M-2H Multiple InChIKey=HOMGKSMUEGBAAB-UHFFFAOYSA-N;InChIKey=CMSMOCZEIVJLDB-UHFFFAOYSA-N 129.0049 59.6 4;4 129.0163_129.3 1236822.736 0 1206295.336 512143.7363 1150709.69 729678.4048 1136887.283 1295202.221 961124.8089 1143828.611 2367209.943 2383684.52 1851608.957 1214808.403 2524815.721 3344176.781 3138947.798 3173013.091 2046102.713 941429.757 2292284.117 149373.1803 1314649.177 1942537.363 979140.8824 1062538.136 554276.9666 2110400.088 1738555.023 1081335.716 1134482.395 956109.8565 2317587.55 1617816.984 332338.687 1129383.697 2095882.594 1641724.196 837916.0495 1101759.47 441769.4708 927025.5519 1605528.513 1662213.201 859652.395 1146187.207 0 681122.8344 1647681.284 1275559.37 1353094.374 289855.1095 1415683.495 1639162.636 1919621.766 3495552.153 3486876.779 1491426.265 1870392.044 3020701.63 1823823.735 1780629.524 1894975.863 1852312.191 399887.8765 500036.9354 1280840.635 898269.3521 1233861.338 1485948.485 847602.9701 678622.502 570023.8297 1000574.427 1368433.798 1525530.522 1293180.006 1553179.045 1686954.158 997742.1546 1097026.652 988259.1721 1200773.005 801831.7505 1897016.947 606113.2432 476641.9527 1182050.759 380629.9616 1249450.639 1116434.903 3141698.679 865859.8407 1742638.076 419917.9961 425505.0644 1416908.761 944102.7177 736155.5659 745979.3351 755518.9779 823833.8738 1389516.981 1514553.7 1327827.486 672001.3709 857888.5043 854912.9609 1071389.42 919870.5591 3096253.846 1151302.578 748596.8013 1972494.177 1551977.305 2098822.115 1560737.546 1366314.294 1028430.539 1219699.533 689936.6907 920731.3714 445067.3719 1330505.929 3775126.638 2027300.093 1224491.086 1169118.215 1692956.891 4976403.851 1724708.346 1723678.55 1222308.891 867303.2742 614242.2915 1308533.483 1535211.25 1608988.444 578531.5541 731074.0487 893625.1893 1070774.786 722006.0039 735243.507 361401.5392 1849520.464 1262560.235 728422.3538 1619921.262 906935.2509 1436387.56 812821.5192 433204.1507 674435.6514 454406.6868 1025267.584 996891.0806 2109305.911 3008050.951 1314229.486 1399280.691 2018532.729 1598175.701 1995713.401 753692.2024 2177923.576 3373144.323 1869829.9 1039539.26 695317.7977 2659720.719 804657.2095 551847.6613 2858617.777 463369.4119 740601.2601 1985521.321 1029379.424 744598.4553 2421138.832 766478.1092 864434.9829 1417010.631 1341420.65 473304.0543 711234.926 1139148.24 985933.3405 644769.3997 658117.2681 598438.273 129.0163_129.3 - - - - - 129.0163 129.3 4 129.0163_180.5 164738.5388 0 0 341910.6544 308371.06 409489.2783 524902.463 373278.8658 633063.6038 704221.058 378913.4312 864439.6702 551941.5542 874084.2723 831694.8282 607877.1532 1481241.391 1201578.406 736515.3623 1324964.586 1080600.704 693351.5208 947987.2553 649007.7751 983296.1373 637040.2083 742233.8492 999229.7331 573707.9202 0 860544.0306 0 749675.3419 948309.068 766540.1477 0 602664.4694 710843.1223 757923.9818 915873.7575 715910.9334 850659.9453 625804.2821 1318937.25 1187804.14 1128196.464 440776.2974 0 0 672359.8682 988359.4546 862564.9328 861628.3946 615879.5031 458907.4383 358761.03 2028259.351 923772.0939 1225310.768 1322394.851 445437.5001 1198180.167 1421595.583 1061556.45 594774.2157 592028.1761 358514.6771 635822.1639 934326.327 691451.0223 547783.9983 362395.1319 650637.904 907719.0268 708222.4861 423177.1357 172389.9309 829203.1937 692105.844 796664.3525 576739.5975 380217.1715 737440.7292 338090.0389 440595.8718 549674.5578 364743.0336 290595.1955 505348.9246 602446.5177 406489.9086 533850.7577 908050.4111 715934.1251 181299.56 243385.8432 0 0 402480.8885 154899.2802 217254.5441 377524.6983 612919.9944 660350.6757 875418.3604 601613.9729 591389.8338 347029.3689 538470.2568 593539.1846 1202068.607 888870.8498 222757.8539 820074.7407 863296.9117 577131.3894 975458.9211 1043884.793 494988.2199 289136.9215 530023.1725 887135.8019 944162.1668 1158767.364 1310926.077 500294.2622 833449.8057 956879.1244 505898.8827 1090688.255 596212.7973 1133723.042 928515.437 707326.2827 444795.7938 760488.0169 216118.2999 691548.5903 601494.9535 953899.5205 568230.8781 800814.1859 333346.6654 326890.7884 428240.9746 0 399793.7139 445396.7217 356481.1629 407224.9019 428769.1216 701903.899 536313.6057 396510.4339 168088.674 535006.7496 855305.9373 576652.9899 677711.843 557439.5762 679997.2273 1076585.641 781708.3556 706810.8348 817278.9138 511956.9246 306440.1934 932083.5048 882529.4938 974129.7796 1592563.248 739714.6502 1265543.942 1149491.981 530000.6698 408559.8872 826354.5086 558490.0413 1136793.711 735549.2192 644189.6458 876652.3302 529577.8091 543388.3364 1075356.716 985479.6914 617190.2009 0 364274.8028 231862.2391 113719.4929 129.0163_180.5 - - - - - 129.0163 180.5 4 129.0186_39.9 3485452.248 4210123.413 28524555.8 27244432 19264891.69 21487688.13 3860743.602 6183596.09 13197859.32 7991734.751 10899172.09 22885507.19 10391682.72 6393034.802 4650518.629 9583103.551 6180569.29 5107647.931 5174698.122 7179035.961 13072711.41 13511573.22 14015770.06 11188272.25 16247577.5 13198039.36 7072486.966 8546507.003 9383137.173 8239473.499 6667933.252 5058603.199 17575438.12 7373249.789 3519281.975 36444567.23 13300220.29 20784370.77 8230450.147 11384921.64 11343852.88 13505547.78 6961384.93 7103711.956 11356544.65 14116867.55 22672869.3 25298197.8 4554296.467 5789656.867 26595366.32 28241697.93 3999806.256 4057250.258 10103272.09 2712991.056 6829648.636 5393194.306 5483671.112 18035635.66 6241232.203 9463727.974 9499922.993 10109790.68 5874437.551 9014945.975 6796063.326 6923471.69 37115003.91 8462745.64 4759907.334 14405189.82 4627108.49 3809832.974 5540651.787 10785189.72 11987244.1 17522139.93 11362709.66 8185103.076 18416017.17 13362376.34 13638425.03 13899415.39 7098605.14 24889068.97 12212052.41 4552597.606 10852763.67 14634989.34 14227291.41 15543804.11 13110709.67 9412757.98 21426210.8 24288021.51 4206693.193 5163101.453 25963991.02 26503523.38 3825747.258 2996813.316 15769876.32 9582172.5 21100812.5 8286323.698 22749088.05 12027281.54 16037099.09 28656159.37 26292067.15 8996092.522 11408445.71 6263730.047 5189320.054 5757804.529 12780818.99 11348465.18 7689811.769 11272543.35 2889633.844 2907298.935 7553888.487 7159534.268 19503868.92 15738147.01 7225006.404 4671163.283 3828772.324 14749962.08 5712645.952 7284250.116 16890204.91 5850146.58 15157266.64 5931902.493 12407159.93 7634013.839 8035064.046 4974207.457 11865962.45 13433036.97 22579266.84 22992198.99 5001780.082 2402396.316 20297292.59 23140219.39 717890.3172 0 9651302.127 5565718.033 2597248.21 5161757.2 8256646.059 11285922.53 6662004.792 9396626.276 17883295.14 19122592.08 7352046.01 16689405.28 19642020.03 11151158.01 8733526.504 10286001.34 13791257.89 381109.3725 475469.0906 15512506.49 23561874.8 8723799.43 13802739.39 13523358.1 14943562.01 16820054.84 18194952.87 8665664.737 23231027.2 24009042.72 13685653.67 29442582.36 14419669.61 17625365.61 14089814.81 6643221.891 7216819.478 18693002.11 19817586.87 2993698.42 4328030.44 129.0186_39.9 C00433;C00490;C01732;C02132;C02214;C02226;C02800 25-Dioxopentanoate;2-Oxoglutarate semialdehyde;Itaconate;Itaconic acid;Methylenesuccinic acid;Mesaconate;2-Methylfumarate;Mesaconic acid;Methylfumaric acid;(E)-2-Methyl-2-butenedioic acid;Acetylpyruvate;Acetylpyruvic acid;24-Dioxopentanoate;(E)-Glutaconate;trans-Glutaconate;trans-Glutaconic acid;Glutaconic acid;2-Methylmaleate;Citraconate;Citraconic acid;Methylmaleic acid;45-Dioxopentanoate;4-Oxoglutarate semialdehyde M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;InChIKey=LVHBHZANLOWSRM-UHFFFAOYSA-N;InChIKey=HNEGQIOMVPPMNR-NSCUHMNNSA-N;NA;InChIKey=XVOUMQNXTGKGMA-OWOJBTEDSA-N;InChIKey=HNEGQIOMVPPMNR-IHWYPQMZSA-N;InChIKey=YHUFRVYVNKGICT-UHFFFAOYSA-N 129.0186 39.9 3;3;3;3;3;3;3 129.0187_180.8 1351682.575 868650.5231 0 587120.9772 2395819.132 0 927663.9612 2429554.899 900867.2726 759400.0555 930132.5998 975089.6506 729798.1242 679845.4808 741378.8376 805499.8093 781995.0556 741023.9415 0 855395.2316 0 2606927.128 0 1288325.177 0 0 623120.5753 0 1769309.306 0 0 788411.7962 5855170.198 2447060.502 732104.3236 0 0 3901684.281 2214749.887 2786349.623 1041674.883 943529.8497 980192.6501 1750988.85 0 1843804.97 0 0 1819797.733 1019830.038 0 0 819315.3189 712197.8434 0 463247.1871 1545689.126 637517.9188 973947.6342 2848665.026 1104489.112 462528.7621 581100.3624 4728475.172 1207465.687 1694187.971 890540.1702 497762.4874 5085558.084 1971286.461 659330.6022 3176685.668 0 714573.9326 483760.7811 457732.6476 4518490.111 1895575.883 2090894.244 0 0 1889912.386 0 0 1632457.555 4444721.363 1422703.655 387377.3046 1259182.796 2456842.598 2391277.275 1807256.37 0 2448495.176 469793.5149 689349.2617 899434.2414 716565.2914 0 0 1363881.134 2126633.177 2082332.84 0 3817102.642 368304.7656 2741988.144 0 2743168.397 0 2687869.006 2145497.178 1828776.614 3458376.913 1243084.845 0 1614076.8 2655047.61 1249270.187 0 663224.1872 732965.4858 497398.2861 1146823.32 0 3118304.728 1975927 798939.766 1283206.501 0 1060790.91 2183265.845 3693181.882 1396393.591 3478276.815 346678.4258 3507792.964 0 1494761.223 1090414.021 0 0 744445.3906 0 489848.8312 513693.0491 739139.5918 0 753019.1629 1685774.341 1063975.442 620923.6523 1184240.937 0 2559227.96 4072817.31 0 0 4899209.461 0 1945705.575 4073073.249 0 1574055.609 3874826.34 0 0 543764.6355 727819.409 0 0 2443097.35 0 0 0 0 0 0 0 0 202707.1283 0 1923622.47 0 0 1245921.378 0 0 0 307249.3516 574070.9007 129.0187_180.8 C00433;C00490;C01732;C02132;C02214;C02226;C02800 25-Dioxopentanoate;2-Oxoglutarate semialdehyde;Itaconate;Itaconic acid;Methylenesuccinic acid;Mesaconate;2-Methylfumarate;Mesaconic acid;Methylfumaric acid;(E)-2-Methyl-2-butenedioic acid;Acetylpyruvate;Acetylpyruvic acid;24-Dioxopentanoate;(E)-Glutaconate;trans-Glutaconate;trans-Glutaconic acid;Glutaconic acid;2-Methylmaleate;Citraconate;Citraconic acid;Methylmaleic acid;45-Dioxopentanoate;4-Oxoglutarate semialdehyde M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;InChIKey=LVHBHZANLOWSRM-UHFFFAOYSA-N;InChIKey=HNEGQIOMVPPMNR-NSCUHMNNSA-N;NA;InChIKey=XVOUMQNXTGKGMA-OWOJBTEDSA-N;InChIKey=HNEGQIOMVPPMNR-IHWYPQMZSA-N;InChIKey=YHUFRVYVNKGICT-UHFFFAOYSA-N 129.0187 180.8 3;3;3;3;3;3;3 129.0317_20.6 0 189398.6354 0 0 723438.9993 768156.3663 0 0 190090.8024 0 0 3345047.898 194911.9488 0 0 818009.0211 372755.8375 0 11034.1695 0 0 0 164685.7393 0 803758.3533 651164.3048 42454.11621 72352.45706 0 22525.01279 0 0 0 65048.53774 324546.6173 1644444.536 38914.61388 0 0 0 0 0 11080.89473 0 808750.5615 915086.1023 0 0 525864.3914 356538.5341 0 0 401137.6067 574168.6884 0 0 0 0 0 0 0 0 77919.38721 0 0 0 0 0 0 0 2471370.94 0 510049.078 433055.7418 998805.1975 1220314.485 0 0 0 0 0 0 0 148793.1578 0 493306.4431 0 0 0 0 0 0 1052899.82 1184529.631 0 0 191838.9707 169295.6674 561693.7506 3332185.154 303423.4152 236097.8335 855928.3893 0 153780.9159 310678.9446 246013.7106 410348.0588 185520.2458 884003.0251 100230.1599 78353.76429 635608.6963 277581.793 136420.353 74896.39729 0 273979.5847 102711.2861 95865.8354 268725.2967 331886.2989 106990.3791 95691.71211 623641.6416 145159.1985 96768.08688 90267.48394 159389.4638 124399.5711 271950.2378 124316.4311 177231.8724 0 170037.6522 72510.0454 70242.91306 87573.27893 278020.2386 95317.58233 525512.7081 477141.9893 0 599289.4794 174855.8477 190385.3965 0 0 306341.4019 368336.1322 0 0 0 0 0 942575.3923 0 0 0 0 0 0 0 660510.014 0 931208.0221 40621.56883 391504.1659 371729.8444 0 0 510579.0054 0 0 0 0 0 0 0 1046425.801 1088119.308 13525.40727 0 0 0 805493.8419 816514.0142 0 0 193315.7604 0 129.0317_20.6 C20254 Ureidoacrylate;(Z)-3-Ureidoacrylate M-H Unique NA 129.0317 20.6 3 129.038_21.9 1040966.888 6240801.636 3433889.582 2957481.899 15076272.86 14452071.97 674447.527 1149202.09 2017145.396 1425332.443 1159739.911 38739404.84 7865579.581 1289063.057 1158697.757 1323240.235 1912992.889 1626098.704 2350406.111 1416631.686 1521236.613 1169086.358 7150276.925 1343904.928 13524148.65 13820602.99 4330777.665 4785122.716 1410127.549 1623839.381 1543511.962 1219444.307 1664616.14 2013420.27 1676327.277 1683834.477 2006568.682 1292281.79 929284.1635 1531740.304 1626309.834 1850996.627 2883881.255 1196766.741 13324310.64 13267925.98 2646877.915 2392460.561 7049766.005 9230004.877 2925715.459 2999101.03 15078928.13 14811861.09 788956.6319 2100658.462 1211647.298 704257.1058 1454697.254 3161254.94 911476.0627 1331740.351 2840248.439 1549798.514 1977210.364 1149365.171 245920.1878 2494960.078 1558672.388 2587109.777 1217202.857 326514.7182 16989957.69 15579972.24 1714247.231 1886788.623 912432.689 909591.3171 438981.0758 1401626.698 2241652.018 535942.4128 2102359.557 4681187.174 1188226.126 17174027.39 1639310.775 481979.3711 727270.9575 1316526.978 279279.3085 1030518.198 25000078.42 22243111.09 2345560.819 2910041.042 10713961.38 10994988.19 3189107.563 2124867.38 15451768.51 16078109.63 660429.7753 0 7757036.169 0 559938.5163 0 0 1244231.819 2579020.728 0 314883.6351 0 627559.5838 0 0 1423016.47 1318881.283 1801234.519 16459843.79 14699272.94 2468725.657 1280952.416 2385607.378 7814412.067 1332233.979 765833.865 10762619.6 3380119.121 778778.524 1737275.952 13147489.75 0 10513597.42 0 0 1495257.587 845670.915 1740526.046 21162296.78 21429159.52 2123884.705 1915835.008 11932772.42 12640447.34 2890564.566 2968372.01 17485126.5 15109600.93 1167728.123 0 0 0 734110.9694 404242.4727 186697.6722 2764570.613 2519025.854 1864272.959 3234750.481 1757699.459 0 2042581.523 2518841.589 1271237.793 3913029.595 15275529.09 14332386.95 1003282.457 475094.737 11804250.58 0 359808.2771 1654897.815 1095956.207 336714.8021 766883.9596 2629449.942 1133481.01 2599548.699 7312421.724 282377.1811 505845.2753 1238043.226 21378867.96 22976484.93 3023026.791 3177399.842 13746964.74 1304660.737 129.038_21.9 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_[-0] Unique InChIKey=ODHCTXKNWHHXJC-VKHMYHEASA-N 129.038 21.9 1 129.055_30.9 174918263.3 140668300.9 156647863.8 151268110.7 6359932.649 5604278.969 1986333.151 19171561.83 13105021.39 11662419.68 10924173.99 12130832.6 6095493.562 8470804.698 13172136.94 17198536.33 25351243.03 19145071.43 12748717.95 25821150.11 15642059.71 17670189.06 10636934.11 7508119.089 6841451.647 6942409.46 7814439.063 10159702.2 15286819.54 15036666.38 4713145.437 2427299.983 23293657.65 7630707.728 8143369.105 19964250.78 31979932.88 9121136.428 8126143.701 6934204.243 13073486.5 17281243.56 6485069.991 7775710.472 6353386.152 6150415.69 147727009.7 153229846.7 159734980 149844616.2 179997145.3 186443642.8 10194553.83 10958099.57 6793584.017 10919567.03 19553448.19 17276028.95 22078053.02 3023936.515 17373772.61 14507075.71 17566980.59 3826221.005 2442283.4 12182971.27 27042622.96 16709144.41 12948259.96 3304356.032 3370831.476 2904163.262 9313818.558 9546745.512 7662301.65 10027601.31 21363066.65 22280051.49 28845550.16 14606617.19 17506887.41 7180592.542 42091479.52 10582760.03 13311587.48 12236008.99 25327802.25 18209735.19 12455024.64 12740711.05 21779520.12 17994879.97 9345211.365 9335670.352 167184483.4 168772499.2 138857709.1 157521797.7 166322103.9 176871816.8 5883648.627 6161427.998 14467488.41 13747783.17 24276343.52 11900499.56 34096217.97 4359066.011 16698344.17 0 21771369 12682865.18 15444624.86 24084490.52 10464485.5 21681583.01 12221745.79 12005343.02 7880139.355 11133159.41 6606113.74 6814833.184 13663220.35 12487118.58 59868213.44 13830053.27 1386233.35 11696803.48 24172074.23 38795647.5 3936888.865 24560907.06 27334144.95 16586384.44 383505.8133 4706977.032 11745649.89 13688705.22 2531856.114 6850249.078 7315838.592 7029451.855 167712703.5 161825991.3 150199238.2 138922632.7 151521190.7 152505495.6 7047436.606 7196550.76 16908876.87 12055259.93 16646788.08 4195896.608 3264893.573 4649411.438 1192017.783 15990054.72 17929281.21 6877199.761 1010568.796 9472071.243 19964103.66 14075453.59 8607752.824 10367705.71 9063494.108 6644330.481 6736896.812 12483795.62 22156280.71 13658976.4 10397234.42 7224935.565 11916095.4 41397436.09 10242396.28 10855753.37 20040827.03 11126254.36 12708402.51 18467231.27 10815402.28 4144215.791 21404187.93 7286668.163 6989350.319 156108375.3 148593967.4 143694007.6 166983760.6 129.055_30.9 C00671;C00671;C00671;C00671;C00671;C00671;C00671;C00671;C00671;C00671;C00671;C00671;C00671;C00671 4-Methyl-2-oxopentanoate;2-Oxoisocaproate;Ethyl 3-oxobutanoate;Ethyl acetoacetate;(R)-Pantolactone;(R)-Pantoyl lactone;(3R)-Dihydro-3-hydroxy-44-dimethyl-2(3H)-furanone;(3R)-3-Methyl-2-oxopentanoic acid;(R)-2-Oxo-3-methylpentanoic acid;(R)-2-Oxo-3-methylpentanoate;5-Oxohexanoic acid;5-Oxohexanoate;4-Acetylbutyric acid;Adipate semialdehyde;Hexan-1-one-6-carboxylate;6-Oxohexanoate;6-Oxohexanoic acid;3-Methyl-2-oxopentanoate;2-Oxo-3-methylvalerate;2-Oxohexanoic acid;2-Oxohexanoate;alpha-Ketocaproic acid;6-Hydroxyhexan-6-olide;6-Hydroxy-6-hexanolactone;beta-Ketoisocaproate;beta-Ketoisocaproic acid;3-Oxo-4-methylpentanoate;4-Methyl-3-oxopentanoic acid;2-Hydroxyethyl methacrylate;HEMA;3-Oxohexanoic acid;3-Oxohexanoate;1-Oxa-2-oxo-3-hydroxycycloheptane;(S)-3-Methyl-2-oxopentanoic acid;(S)-3-Methyl-2-oxopentanoate;(3S)-3-Methyl-2-oxopentanoic acid;(3S)-3-Methyl-2-oxopentanoate M-H;M-H;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;NA;NA;NA;NA;NA 129.055 30.9 1;1;1;1;1;1;1;1;1;1;1;1;1;1 129.0914_188.4 4356904.851 3942988.226 4577474.394 1617905.609 5527984.856 3550817.846 2025439.202 2890357.584 4325941.346 3933816.998 3818684.132 2999742.572 1568805.006 825994.7463 3249992.909 2967148.844 3863097.515 2429498.881 1443729.329 3201839.434 2242889.974 2261997.095 2911637.779 2113065.065 2160789.935 2190387.488 1522911.901 2881789.074 3987396.838 3665128.326 318843.67 2334523.061 3184421.925 2313679.102 2467235.862 1872985.078 2288965.779 1408094.107 2973435.28 1335853.162 1624289.119 2569737.66 2522273.005 2026071.733 2320646.726 2048914.414 948757.8202 1581070.199 913050.3293 1393000.384 1453129.148 1421671.497 2186460.827 2999668.051 3553854.35 3786278.676 3292373.346 3363343.239 2289129.693 3253405.916 3143086.09 3141815.167 4912014.844 6800824.748 6216986.428 5009962.613 3569063.781 3802583.245 3710943.85 3507838.042 2299154.37 3258034.221 1245413.716 2773091.197 303180.5112 1292389.8 4380077.973 1459808.692 3632541.351 2447958.981 2327122.953 2177630.512 2151722.356 1068316.206 1914183.711 1914998.94 1438919.611 990322.5469 1040495.846 2866777.238 976402.1076 1032565.897 1853636.921 3658534.644 734150.0214 1834030.401 755593.7147 2134974.992 1029857.97 1600903.331 2795326.374 2225502.873 0 905378.2204 1897170.133 0 1770492.157 4027390.458 2644842.102 4642379.095 3199245.082 4583270.601 2373400.475 4279455.643 3031232.925 3920261.539 2760809.242 0 3231109.674 2938113.233 3059867.098 3545071.838 3049660.562 1805397.501 3476667.306 3506738.466 0 4023216.373 3188361.162 2344317.827 0 3471643.455 3548145.525 3837853.151 2799456.312 3692435.241 1014553.772 3682168.208 2675698.093 3810326.851 4509572.199 4338445.011 3242492.522 2246967.058 3059662.481 2775122.777 0 2057716.561 3540413.054 3025870.547 3054739.844 1367195.794 3673131.837 1974496.148 2981475.164 4246745.724 5131291.053 5048802.968 3016752.023 3539034.879 3490643.586 3028775.938 3238310.026 2747404.413 2599798.643 3172674.682 2482412.744 2295766.048 2891575.787 3798876.333 4374560.242 3461062.816 3653606.161 3478417.882 1262854.714 2252064.966 3185064.455 2329854.254 2452775.546 3668590.055 3113955.052 3517589.142 4306906.396 4155310.85 2488699.478 2968809.695 3314682.499 0 0 1620709.42 2080487.419 129.0914_188.4 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 129.0914 188.4 3;3;3 129.0914_285.2 2764011.857 1480845.841 1184601.501 902040.2063 1074911.806 1038047.253 1127256.298 1510871.299 781461.8968 750280.0011 1017457.58 1457564.139 879881.8379 1675697.047 1164587.84 799043.7278 677487.0805 868473.9295 806745.7377 829040.4951 827384.6259 806237.6994 779243.2571 682119.4536 570206.0431 1046477.775 839317.7867 1163820.706 1126136.936 645906.3902 933063.2021 750332.747 1051770.686 471592.7738 941176.1447 604799.4311 516411.1488 564183.7374 505422.3389 594731.7991 588689.4103 869451.1638 638032.4595 859110.9744 640187.0978 626844.3626 451943.4788 400781.0259 485419.7123 838964.0411 1051469.561 614391.6449 1308247.892 885147.9719 647707.5187 780109.456 850765.5447 843040.8058 529880.4854 595282.6236 778108.6742 1033885.892 986842.9334 2152842.841 2926052.107 1457813.747 966420.063 710657.3073 1208521.535 721485.1742 954785.9541 1027780.145 675811.7428 748645.4081 743247.9248 1011297.737 1109280.731 621353.8885 804571.1291 912826.2977 531719.2958 539837.394 817094.9966 780317.3435 573774.3996 485185.0292 695543.7035 818643.8491 685921.5842 688532.29 690337.1153 986772.0709 768087.0493 1251001.091 509244.3044 293015.6095 750099.8976 1659353.468 277051.5707 267279.6677 890207.1372 618061.5617 564849.3759 1102527.095 671047.946 732433.4412 715199.1034 961713.2286 1457182.332 994729.9316 975159.3991 1046605.543 917293.058 725307.7101 1313257.951 855176.9556 978469.487 543430.7194 1342520.208 842740.8964 741878.1321 624038.8031 666586.8707 1405205.06 1107013.898 1317198.485 1650275.455 1111734.245 988156.9643 940053.7838 937907.6719 494582.1946 1004096.941 1323924.068 770973.0353 888342.2779 943154.0563 1217048.593 714930.3398 1093661.645 1051706.056 862565.955 521872.6854 422741.8973 133808.0914 351342.9617 327126.5958 631769.1109 797980.1044 789719.2441 1251059.121 964629.7621 1189510.277 996149.2475 1098249.843 846869.2465 1199170.87 140095.9717 1031910.632 890796.6595 1160128.101 645001.128 1256468.387 799298.315 702042.4349 1180999.861 998214.4626 1009436.722 1227482.173 939235.4915 983340.3666 750294.6544 783258.5149 736750.6923 1256483.361 786582.0471 1041120.359 892150.9171 1218835.887 905453.919 569664.0342 1083346.355 847232.4892 787787.6802 672055.7782 912062.7182 639250.8017 415892.0241 434227.74 1218543.075 1569999.535 129.0914_285.2 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 129.0914 285.2 3;3;3 129.8923_29.9 838007.4844 762248.1653 374354.773 1174961.23 3285334.981 4845123.189 4682368.752 9533196.886 5067164.453 7572104.754 6204092.13 4145012.433 7725886.727 9990126.708 5318862.771 10541810.24 7086332.196 5921001.656 7041293.155 4735349.866 8367094.76 6183466.447 5077423.457 3567916.537 4856337.985 2933236.083 7172509.134 6020941.12 7170253.042 5633715.26 7927296.756 5512920.28 6385525.661 4191659.831 7919283.221 4774746.624 6984619.726 4717014.076 5443415.733 3833815.562 3553153.073 6627906.28 3131468.751 3654780.563 1685893.866 2972660.122 1279507.758 1423983.622 990449.322 0 0 0 6219425.697 5638366.435 7512328.086 6030131.37 5682591.086 9211901.28 7728908.554 6123362.214 3376891.549 4284588.484 2520827.59 4164444.831 5537540.351 4281069.991 6169619.008 4108581.091 7798676.796 4605484.12 5042470.587 5640130.915 3438911.531 3098322.502 6488677.89 5613808.759 7895069.25 4504184.518 4969729.146 8292130.616 4037597.151 4537736.058 6341302.926 8986150.5 7412592.591 8499444.571 9816871.241 6146307.932 4301902.819 6923700.002 4221410.624 4938434.545 4093827.246 3297039.352 902242.041 572464.6896 0 1355311.417 1998162.295 1614212.129 3429787.386 3391075.54 5096927.54 5053934.506 6312590.797 6396511.013 4865654.711 7124969.5 9505177.336 2161154.325 5863630.42 4574956.724 7946651.347 6016494.295 4687712.727 5123515.371 4348104.749 4602299.891 7405684.065 3885056.799 2162284.004 2291349.249 4607985.022 3860393.254 6255124.446 7304422.156 5638439.55 7871743.858 10562149.39 6803552.612 9469053.902 6733072.311 8240616.756 6297586.687 6438838.971 3532161.873 5013484.278 8325319.861 3907897.719 3698041.598 2645820.405 3082340.697 1595840.518 2316109.388 1172127.052 2026957.422 2443796.898 2496428.909 3647190.663 3714322.644 4836619 4871200.332 5294517.836 4354713.578 5413046.508 9155059.817 4368334.109 3678838.467 4210479.634 6303502.434 7985654.564 8730349.831 5649236.357 3242352.332 2437006.456 6941179.58 5181458.3 3334542.307 2753124.792 8006965.038 8475522.215 3543084.573 4589953.29 4610920.3 3531960.001 8420649.812 8973956.858 5473703.326 9959984.604 5833794.488 3917287.337 9913636.915 4554099.855 2583463.595 3203994.817 4093658.246 4329590.139 2297770.64 1541785.04 3173932.962 3245252.899 129.8923_29.9 - - - - - 129.8923 29.9 4 129.9751_213.7 389766.6892 0 0 0 870656.0368 879528.4121 2113821.282 3521142.367 4027443.769 4689960.177 6392894.873 4288840.314 5686872.84 2417505.612 4851046.542 5029499.008 6343642.376 4424920.02 4777273.245 2729337.051 6534595.53 6972702.317 0 3354132.573 5505799.553 7171687.005 4970489.705 4055766.024 6561672.648 0 6256041.359 5189189.436 6637378.154 6359362.897 6069863.36 1782390.374 6281236.021 4046993.485 3546947.93 3441627.7 5094051.552 4807957.211 3745260.516 4668953.325 5277471.139 5110659.256 109907.6122 0 0 256227.808 195140.4492 240302.1039 460136.9787 981405.5148 2924897.646 4253857.843 1880399.61 3187836.501 3041013.882 7884317.953 6222055.631 4556721.043 7306507.857 2829267.061 4830855.49 5385437.92 749065.6714 4904599.183 4312725.891 4380735.927 3363844.099 6410051.501 4992415.762 3295226.664 2783073.565 6077649.815 2341306.604 1192618.973 5950029.054 4762006.26 4550247.422 4548494.222 5175033.422 5993714.463 4196790.672 2447393.205 2232763.663 2852253.24 6074400.989 4495138.113 5582072.65 4269259.099 6830007.737 6588034.792 347801.9631 429382.9192 322858.1149 0 0 0 474007.6039 823103.0507 777369.4527 1707318.882 324549.1432 2440874.995 5249574.403 5500312.309 5510001.786 5214373.49 5585890.056 4505109.072 6370189.039 4080576.283 5615993.155 5728261.918 869578.3067 6145252.16 6087058.251 4552958.107 7162517.098 3550679.681 4416941.684 6169594.059 3939140.051 5907909.282 3192725.871 2787696.404 5352718.263 3966224.032 5956110.661 5395168.94 3538817.26 5314759.522 4081619.168 5589341.847 4366692.415 5984213.337 4109487.252 5634021.606 6435916.367 5260332.78 293515.6629 0 0 699860.2851 789750.8585 862195.4506 1573357.199 1980728.281 1136926.27 2108962.567 1811865.175 4568731.514 5295836.46 4182332.618 2606133.891 2962252.647 4744146.102 7871509.199 5862906.676 5415260.435 8660301.102 6887223.981 6096560.304 5411047.712 7321846.642 5689941.982 5911030.255 3390265.795 2681481.676 5168879.403 2689337.212 5366531.362 3841469.994 3406831.457 2260572.946 2365985.718 3547993.518 4714374.006 1135990.11 3229558.235 3543570.023 3924749.96 5379483.773 2384506.915 4878528.937 651354.5773 1017794.64 745486.3412 1044715.004 129.9751_213.7 - - - - - 129.9751 213.7 4 130.022_20.5 1008776.618 0 2501947.604 1064015.946 429749.7429 509162.7641 0 0 214184.6542 31101.15299 206133.26 1390506.094 100077.5381 0 0 167169.715 0 0 0 94833.07588 344708.29 388322.6533 444753.6916 255280.323 259199.1017 331620.5471 38284.97369 0 254376.0695 109437.9668 81645.43848 0 689396.41 0 0 1632869.448 169507.3508 1110774.385 205260.2236 362440.6077 320928.1915 611009.3888 0 0 419759.7707 445688.1216 1952609.953 473627.37 0 0 1963618.549 1169212.091 0 0 121709.7193 0 134879.2752 663060.4355 91655.01153 240298.3432 243507.361 105381.3604 261750.0833 123282.327 315492.8596 125022.7111 472358.1177 263700.4831 783211.9197 443812.2154 565517.9937 155929.0018 0 0 321958.4513 122212.7529 166748.803 225808.4349 158445.3514 300028.1943 228721.7763 169105.0561 162271.4198 146784.3056 462059.3684 479622.1239 146829.2035 149993.9141 150626.9153 202072.5146 233740.2973 214040.7565 803263.5544 411180.3096 960073.2809 2529203.788 0 0 1331702.761 2811889.091 0 0 163707.2948 96017.81158 279384.986 98814.36024 291156.132 154305.8493 197954.075 433211.1882 384626.6257 101133.2088 142730.4062 106668.6739 469122.2137 865791.4061 106481.6004 96478.56101 100608.9715 83159.66672 0 0 243923.6149 382768.5265 274744.2069 112756.1138 625457.7281 400698.6133 191262.2675 192267.595 89991.39408 1239900.211 163290.3089 78795.64545 173363.0001 126088.5686 89311.51902 97123.302 539402.3723 196231.581 345784.0627 1573443.651 1261895.988 1026887.279 0 0 1926143.705 1631056.606 0 0 103822.6716 45518.74707 0 42169.02344 715723.0899 161707.0524 56526.87498 155947.2867 353372.2631 335881.2363 88417.01495 259232.4398 611492.2317 85181.73971 125455.2241 102970.9346 203712.3217 0 146576.8249 266937.2258 459064.7476 126962.3287 186519.1619 213431.7005 312411.4859 262605.3543 312753.3252 156200.2779 618348.4432 405588.4369 260023.6396 459429.7778 475750.7204 322031.1742 310009.5757 565580.3571 1115946.395 773377.0681 1318778.455 0 135547.7649 130.022_20.5 C08052;C16633 Cinoxacin;5-Fluorouridine M-2H;M-2H Multiple InChIKey=VDUWPHTZYNWKRN-UHFFFAOYSA-N;InChIKey=FHIDNBAQOFJWCA-FTOLQWCVNA-N 130.022 20.5 4;4 130.0388_20.6 19126.37568 363730.769 208855.349 389403.6059 1187647.476 1248284.616 13471.76773 33116.44897 60495.80791 54845.73734 37771.81228 5056062.15 408207.9438 46025.78976 51517.32944 36162.05702 123157.3648 71382.39825 120416.9657 50054.4375 87097.14317 257154.8591 364330.0751 57408.15954 1085009.096 1065520.352 151005.2788 209380.0196 63488.07847 52257.8502 70536.96191 42077.51867 57059.24342 93320.77702 78607.96215 38650.67716 112551.5371 52184.60374 22932.87645 63681.05649 60543.77462 94336.59704 209494.2878 46046.53212 1096393.132 1084035.501 0 202842.6576 415629.6341 766225.7771 191270.8727 110594.9755 1154542.937 1192303.177 0 82614.65231 0 0 72786.92239 73657.12383 0 0 151424.4445 1748301.46 99913.8744 0 0 58094.09705 10626.99924 138951.6847 0 0 1038063.701 1225342.526 31169.87329 209150.7391 0 0 0 0 95122.60266 0 70468.93526 308186.9304 0 1363030.962 0 0 0 0 0 0 2302811.795 2769082.173 796055.1349 75301.13516 842352.1465 596390.398 1756683.146 312695.0873 1125098.312 996579.3491 0 0 292277.8898 0 0 0 0 0 90666.81922 0 0 0 0 0 0 93157.32056 98616.47604 76716.05154 1019285.006 1136582.046 162215.1973 113507.4153 112622.246 269567.099 68125.4353 0 514391.5947 260117.7145 0 205137.1106 585112.7391 0 429801.0859 0 0 11088.11435 25793.51274 0 2026899.608 2230072.009 0 0 951412.9779 611899.1646 100902.3505 1537649.713 863023.9903 802538.7334 0 0 0 0 0 0 0 105397.0909 118265.9746 30224.40797 40701.62939 0 0 0 138132.0102 0 129541.5734 833783.3096 903006.4761 0 0 476464.169 0 0 23894.35376 0 0 8558.914768 125857.9336 139426.3011 109937.519 244337.3133 0 1343386.65 0 1725916.993 1914903.71 1211248.973 208271.2432 598446.1729 2575.855444 130.0388_20.6 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_[+1] Unique InChIKey=ODHCTXKNWHHXJC-VKHMYHEASA-N 130.0388 20.6 1 130.0503_24.3 1547579.249 2061645.923 2512911.824 1741860.673 4717105.963 4261185.782 1012178.3 3818254.979 8314394.841 7675016.901 6913102.217 7435314.312 10817993.81 4212261.945 5559622.467 4975005.671 6804366.884 4261112.276 4358909.793 4163114.705 3408593.654 7249058.968 6051445.399 7912077.28 4877453.465 5271471.096 7095180.643 4774682.851 3390870.726 5691190.174 5634256.11 5105474.234 11185727.71 4896389.112 1102121.829 9805858.434 8779729.66 5840444.775 2790134.603 4493759.939 6229895.759 5818251.767 3811587.478 3303049.382 3896530.813 5205446.4 1132583.057 1403839.101 2097841.837 2397126.71 1538345.163 2505545.304 1860961.037 1011971.265 6714305.308 713997.9987 4641438.033 2738941.805 5106803.702 8197623.659 2983127.496 4835789.811 7798631.62 4198807.327 4478968.713 5419630.2 4871229.606 5713601.012 8296268.874 6374365.464 4496601.027 7899288.86 1313730.225 1229773.472 6922401.725 2759046.858 5701557.656 4310251.357 5550396.229 6813857.155 7850599.535 5148725.489 8743898.649 7882387.61 1073411.014 7732993.453 7324140.452 6320708.664 6592791.955 9181176.352 5604350.173 4433583.171 6716472.504 5867229.98 2576496.881 1646081.084 1794086.3 2682149.685 1596124.694 2435974.873 2842978.677 1110518.547 2945223.543 4883451.548 7570778.069 5275068.578 6198467.731 3858127.935 6543341.727 11312436.56 6731578.442 1620697.124 5852807.16 3011067.065 4032249.062 5604522.402 3341436.184 5367462.277 5275494.394 5351450.347 1308272.804 1919953.852 5752716.421 5448946.531 8398992.063 6687334.292 5540253.078 3208912.469 7531946.025 9872224.941 7551012.419 5900687.443 8006950.609 5122183.279 11014860.83 5041050.045 5875949.766 3807082.907 1376132.342 5857766.315 5591491.184 5277806.463 1231582.11 2148137.943 3474605.929 2421787.648 2030668.421 3282144.45 2057504.427 1173774.193 3056722.136 3594918.424 5622716.767 4161456.242 7195428.738 5549576.296 5600315.177 3403731.936 4646975.835 6196621.152 7218275.66 8169002.667 5705434.492 5979342.618 5368919.67 12964834.42 1690849.794 1715360.681 1540077.711 5582085.563 5403089.642 5569159.838 4543799.552 5928591.675 6608784.129 11703216.48 6666960.973 5420469.669 5119768.245 5608179.239 7494942.499 6011086.408 6216041.362 4208279.718 7388443.501 3968582.642 4966359.051 2393207.153 2345575.819 2992575.359 2595097.919 130.0503_24.3 C01015;C01015;C01015;C01015;C01015;C01015;C01015;C01015;C01015;C01015;C01015;C01015 L-Glutamate 5-semialdehyde;L-Glutamate gamma-semialdehyde;2-Amino-4-oxopentanoic acid;2-Amino-4-oxopentanoate;trans-3-Hydroxy-L-proline;trans-L-3-Hydroxyproline;N-Acetyl-beta-alanine;cis-4-Hydroxy-L-proline;L-Allohydroxyproline;cis-4-Hydroxy-D-proline;(S)-4-Amino-5-oxopentanoate;L-Glutamate 1-semialdehyde;cis-3-Hydroxy-L-proline;cis-3-Hydroxyproline;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;Hydroxyproline;L-Hydroxyproline;trans-4-Hydroxy-L-proline;trans-4-Hydroxy-D-proline 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=PMMYEEVYMWASQN-BKLSDQPFSA-N;InChIKey=PMMYEEVYMWASQN-BKLSDQPFSA-N;InChIKey=PMMYEEVYMWASQN-BKLSDQPFSA-N;InChIKey=PMMYEEVYMWASQN-BKLSDQPFSA-N;InChIKey=PMMYEEVYMWASQN-BKLSDQPFSA-N;InChIKey=PMMYEEVYMWASQN-BKLSDQPFSA-N;InChIKey=PMMYEEVYMWASQN-BKLSDQPFSA-N;InChIKey=PMMYEEVYMWASQN-BKLSDQPFSA-N;InChIKey=PMMYEEVYMWASQN-BKLSDQPFSA-N;InChIKey=PMMYEEVYMWASQN-BKLSDQPFSA-N;InChIKey=PMMYEEVYMWASQN-BKLSDQPFSA-N;InChIKey=PMMYEEVYMWASQN-BKLSDQPFSA-N 130.0503 24.3 1;1;1;1;1;1;1;1;1;1;1;1 130.0565_39.3 0 1136245.203 912334.971 1157610.563 2740327.141 2605046.08 1003146.722 1001155.118 1260250.849 1278397.652 1373484.866 858547.4671 987419.069 1389732.751 1032412.721 1272195.613 1300079.187 1378240.946 999913.9629 1240843.456 1544512.019 1893848.816 1959439.815 1547257.809 2567719.86 2667901.753 1326306.766 1439834.535 1572120.529 1471286.851 1460062.637 1585270.197 1543048.495 1421800.972 1692327.589 1537883.929 1794403.169 1861713.697 1407586.55 1728536.359 1664678.343 2269605.663 1843679.386 1627256.448 2720491.828 2746713.054 0 0 1025543.575 0 0 3777088.43 1794659.676 1894880.26 1282750.052 1346448.014 1441909.443 1357067.381 1314208.374 1449448.599 1343174.458 1347517.525 1556837.744 1292465.355 1307262.127 1272048.497 1231242.249 1383873.198 1274220.138 1400718.436 1369611.611 1496693.376 1651806.047 1686420.544 1295458.443 1500622.716 1321068.785 1401319.071 1367972.366 1104730.003 1340156.478 1499138.833 1423408.006 1434971.136 1391129.525 1480468.729 1223688.93 1463348.388 1648696.008 1707829.661 1662063.402 1500602.33 1974113.179 1923636.047 3362549.326 3446426.489 0 0 2239538.363 2438064.013 2069887.675 1832464.004 785082.0018 1072210.151 1133850.459 1180547.633 1046813.791 1513196.648 1219550.655 1501820.181 783489.0739 743237.6451 1238524.497 1212365.06 1113950.958 1461287.619 1250090.16 1140513.466 1228656.764 1051281.441 2013591.321 1929428.406 1568301.209 1526581.693 1219585.495 1145889.355 1166663.709 1691916.669 1632913.983 1274166.016 1523674.552 1431802.486 1831627.862 1702224.732 2212358.91 1611459.78 1887279.206 2341905.268 2311989.483 3123169.607 2157745.969 2153277.352 2176649.407 2233426.978 0 1165155.331 628746.381 861328.9074 1693671.046 1604284.094 1356837.563 1220997.583 1259265.974 1434872.81 1508073.001 1425739.104 1466291.076 1500797.218 1236522.965 816877.9573 1981988.792 1897188.181 1879216.502 1726113.861 1329620.196 1712336.894 1321267.894 1717025.938 1646367.94 1958210.098 1608640.283 1755585.112 1460536.03 1497818.849 2168350.917 2499597.019 1790091.874 1135048.067 3746029.576 1694375.114 1740295.451 1459428.577 1677487.379 1634363.516 1699212.644 1900201.196 2133485.316 0 983972.2508 0 0 130.0565_39.3 - - - - - 130.0565 39.3 4 130.0598_292.9 841551.8542 1908275.998 585628.0647 1413034.335 1644130.473 1357593.985 905463.5159 1202057.378 1522544.583 843023.2209 524691.1334 1640505.22 844309.4977 920936.9874 1642238.469 1327998.298 1248707.925 954081.6274 1059257.274 892504.5113 1649455.255 1301817.913 594250.7463 1256092.325 1817687.261 1499319.977 1368242.319 1699155.355 1039882.392 1227874.228 1639817.286 1221743.123 884578.1322 1210963.11 1642172.507 1534940.933 1427340.657 888737.9798 1577264.263 1778819.354 590470.9238 941579.1944 1585022.782 1523783.356 2005449.95 1050084.246 2455792.283 2508869.782 2055299.451 1769704.326 1917877.056 1877761.349 2629953.587 1978566.869 2281840.63 1828785.911 1889998.203 1771075.289 1292047.614 1222303.464 1396797.262 2052861.385 1898658.345 1067275.916 1752014.132 1209141.529 1146854.075 1065840.499 1656836.942 1124149.885 1414431.409 1036271.216 867216.1235 553945.8177 1052221.472 764134.7982 685138.2787 1224894.065 1385165.401 763472.5135 1195975.858 1480955.678 1018295.496 1213024.006 1025331.842 1400808.334 662033.3552 984777.4145 1028396.038 1211710.023 1330300.704 1062415.737 415369.5209 784403.138 1837387.204 1288245.783 763252.9974 1098618.273 3080467.268 2154867.362 1469075.778 1203891.78 1291766.503 1767547.385 0 1443296.015 1476773.646 1165256.405 1416094.528 1541484.945 1471925.107 1590957.028 1418196.806 1322958.994 1612151.165 1590745.777 1162975.612 1374239.752 1029708.812 1082213.853 1196850.937 1315381.073 1381846.572 1250441.133 1266352.464 1546726.319 1297620.657 1308827.694 1162611.422 1558233.607 1529611.932 1181992.791 1453449.098 1720544.329 1324510.895 1307405.715 1444475.285 1355192.905 1410010.708 1193201.362 1321461.312 1503213.761 1886505.138 2111444.828 1226302.271 1534296.906 2599355.612 2437483.089 1266673.995 1425130.976 1240404.776 1345241.529 1165735.945 1314046.298 1280107.47 1364747.151 1279118.277 1334412.645 1312475.069 1350545.55 1323350.812 1223277.297 1296152.711 1476575.069 658584.3717 0 1273177.737 1372780.422 1415892.379 1305643.538 1489434.355 1241353.612 1177707.154 1440889.907 1317860.028 1273134.466 1239912.87 1280597.582 876746.7326 1231496.657 1381497.069 1131864.378 1215090.67 1458167.603 1239901.659 1347720.565 1368282.418 1692010.871 2412120.107 3433903.634 1703307.223 130.0598_292.9 C07844;C09232 Methohexital;Physovenine M-2H;M-2H Multiple InChIKey=NZXKDOXHBHYTKP-UHFFFAOYSA-N;NA 130.0598 292.9 4;4 130.0614_21.9 0 0 0 0 4780311.321 0 0 970462.1462 687555.0603 474166.0289 0 0 0 637190.0611 0 2900745.227 0 2879810.597 0 619457.4325 1469594.602 1278871.587 2132156.055 0 3191406.371 0 0 1991928.157 0 0 0 0 0 1319791.904 2095796.956 2975136.654 1128057.01 0 1640418.368 1561428.678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 884745.4555 543451.1422 0 0 850872.8678 0 0 0 0 0 1292886.558 0 0 2191533.196 0 2420457.544 0 2621570.389 0 0 1925426.262 1761409.045 4154126.885 2212047.426 3280100.853 0 0 0 2738685.171 0 0 0 0 0 0 0 0 0 2596760.431 1420967.308 1887707.193 2623098.897 1168240.272 935774.6066 0 1289396.949 0 0 844321.6291 0 3498759.262 1992103.624 0 0 0 0 0 0 1212730.774 3733963.081 1370469.299 0 0 0 0 853693.5953 0 0 1568523.922 5136338.077 0 0 2031017.494 0 0 0 0 0 0 0 0 0 0 0 0 0 370354.8499 0 0 0 0 0 0 0 0 2168590.58 2227275.44 0 0 0 0 0 0 0 1962593.211 0 0 0 0 0 1465209.575 0 0 0 0 652805.0251 2544140.533 2791667.516 0 3185350.719 0 3131858.912 0 0 0 0 0 0 0 130.0614_21.9 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 130.0614 21.9 3;3 130.0655_40.5 6120138.991 7069769.548 5637891.196 5935615.728 0 0 416075.2788 774382.5543 525559.9115 0 114709.0273 0 531381.4841 0 965586.4101 0 0 1389170.869 0 0 0 0 0 67135.38798 0 0 2932239.072 720783.5861 0 0 0 138170.2893 0 0 0 315188.3826 0 528649.5659 0 0 0 0 0 0 0 0 5652151.371 5706132.084 7175746.958 6829540.851 6716180.044 6740385.623 537181.5445 0 0 0 0 0 248955.8158 1106227.136 387621.6173 0 0 0 496955.3975 0 0 0 536147.0854 0 0 0 0 0 0 0 281068.8578 1564924.983 0 0 690760.5084 1502400.998 0 0 0 870808.1471 0 0 0 0 658360.5412 0 0 320623.1968 5902223.311 6179413.883 5938614.526 6945006.426 7034951.993 6996279.591 31808.6364 0 0 0 1788052.324 216393.6859 0 0 906535.7572 1555661.227 1061887.256 0 0 0 0 1715075.546 1014204.854 0 0 0 0 0 0 344813.0873 260324.9093 2913391.41 3300361.569 558108.6089 571941.2262 738534.3125 1291279.616 324527.4855 768634.7571 992140.8775 1373799.586 995738.7645 1413081.02 0 0 0 3007690.294 0 6547203.535 6444354.757 6473332.284 5546713.334 5707282.662 5679751.817 0 0 481075.7106 0 1001547.56 1221311.636 0 0 0 0 535528.1636 0 264570.1198 0 0 283682.5798 0 769557.2395 0 0 0 0 0 0 0 0 846790.6906 314744.4393 0 1206667.325 0 0 1641015.086 0 0 0 0 0 0 5684354.613 5734659.265 5857048.974 6677159.511 130.0655_40.5 C02596;C08313 Tolylacetonitrile;o-Tolylacetonitrile;o-Methylbenzyl cyanide;2-Methylbezeneacetonitrile;Skatole;3-Methylindole M-H;M-H Multiple NA;InChIKey=ZFRKQXVRDFCRJG-UHFFFAOYSA-N 130.0655 40.5 3;3 130.0866_234.7 9829346.283 17187017.64 15490157.94 8777793.985 5332775.44 3771481.069 1612986.673 8595974.504 11266091.11 5749786.618 11175069.53 7026656.419 11516522.74 11394053.16 4471690.313 1502147.544 10146207.68 9839141.25 4149282.177 7275873.037 0 9953844.394 3931175.752 9578452.195 8344448.888 5341418.315 8918221.666 0 4476995.756 9155897.67 4946176.83 8177571.361 7540563.005 8079454.263 3793940.617 6026499.354 7842134.567 4829557.436 7664792.244 7891322.025 7807098.64 340120.3029 0 7460419.324 4481725.809 7518783.025 9480651.463 7925714.825 2189526.309 11829136.77 8992604.958 8441860.771 13672826.41 5804207.311 5627031.105 9797088.848 15725888.1 8861378.568 0 14069698.47 0 10395051.95 9033343.256 5424892.123 8274179.024 5718832.97 7668119.45 4972506.581 2128914.524 0 0 5129447.834 7373956.712 4552264.159 6658379.848 0 4432947.767 6878718.313 2452494.708 6833988.717 4986153.63 6938834.388 4668760.04 7132347.069 3427564.705 7278710.77 7118366.084 4995645.16 6435808.189 6724874.018 3859582.014 4049025.955 4483993.393 3185140.545 922526.4698 6720773.788 6172465.645 15552102.03 13967381.96 12911664.95 12019746.5 6564402.579 4502795.443 865993.5408 10975567.57 7128080.297 7260407.508 5064780.356 3498028.074 6053447.692 8005189.592 5936906.332 6155030.688 3362441.347 8641370.527 5702907.334 8392889.169 1413515.534 7063754.242 8208066.096 5643789.463 7818503.226 7100390.698 4598687.684 9352224.537 8626069.085 5181056.919 2584624.351 7788522.14 6452473.088 0 7508980.021 4973998.578 2947652.691 3493750.353 0 3884945.345 7471295.676 0 0 4194699.196 5965915.972 9516189.649 8065546.856 1406587.749 10024486.83 18331325.99 13989706.86 18895820.4 2742096.556 6369057.699 1901085.495 8751276.402 5318178.175 2740911.256 9215470.338 4758397.241 2689037.99 2836025.307 4921520.739 5701702.402 8388395.481 9469785.147 1723801.315 1538448.246 4586334.673 3688334.841 4267370.099 2668998.797 2025037.044 8652008.736 2742675.076 2396095.095 3601327.537 2106817.938 4726725.793 1855373.336 1748263.388 4206615.882 3681081.211 3777150.22 6524318.654 2008706.779 1759743.682 3724264.411 4749696.511 4267469.808 11256401.59 9613550.346 12681624.2 13428997.1 130.0866_234.7 - - - - - 130.0866 234.7 4 130.0866_26.3 60304740.95 90786255.43 56725106.97 58855873.23 5946496.283 5922584.639 3436725.719 6216357.515 5766746.482 3778962.933 5549351.26 6510190.087 16143433.73 4566859.903 8360774.756 8451913.003 7194678.913 4760885.236 2980440.232 8302514.12 6847597.696 4206163.399 7288412.548 4282724.038 5689829.772 6515825.726 7625143.112 2601999.279 8112533.356 6323729.535 6435495.895 3635041.602 5124348.114 4773741.585 5123138.313 6645893.29 12982489.62 6765597.901 3270900.78 6666522.303 8782541.166 8055314.235 3829333.914 3778516.569 6190658.017 6497921.691 64561963.71 61250601.1 94282530.42 93534754.03 67935467.09 68607517.62 10524129.78 5852239.549 4999473.773 4663729.966 5411572.326 8183749.2 7072040.486 10390019.83 11202326.83 7083908.13 4987341.081 5933193.384 5598521.858 6498763.052 4997656.806 10432116.22 7029215.99 6860945.827 4247451.837 2628918.696 5745529.921 5154417.327 4972630.496 3161439.133 5645828.641 7525368.764 8652420.097 9589368.989 11515357.86 6439843.649 10127436.74 11681768.21 4259057.2 17468707.71 12986090.22 4824173.49 3786071.612 4918357.868 5250704.106 6442134.726 5889076.486 5876096.131 66341509.3 63624522.17 89810384.82 89730215.23 65853126.69 67083832.24 5081165.008 4922207.755 2794162.32 2056341.758 9707561.14 4117973.122 9204598.141 2062159.653 7382840.701 3637303.826 14635734.55 2572589.279 8911991.907 6828847.213 11882501.31 7249072.176 8503914.692 6684834.723 6707645.209 7279988.214 5538086.778 5722943.706 2730362.979 11126418.85 16946308.79 7021300.707 6537010.586 2945815.554 9975117.494 16246568.69 4772355.466 8599008.747 11260974.06 11967323.93 3931148.928 5047731.879 3944656.573 6017463.374 9674107.221 3590182.624 6275350.833 4876939.474 68790844.12 67468107.35 91113095.99 79580367.86 65107317.17 57601262.76 4965712.894 4824997.768 3914262.175 5477454.078 3677420.046 6656784.437 4181466.196 4598188.231 8148514.546 4240591.104 7181199.408 5270498.954 11152895.87 3888486.148 12268920.52 4366088.728 4042801.455 4314823.847 4706034.962 5326121.478 5523702.334 6610851.017 7213433.849 5619867.209 4549996.951 2897578.086 3909681.248 12603152.62 4935545.633 6449837.546 7267130.474 6077653.577 6672827.23 12898755.75 4856428.983 2278406.767 6817013.123 6108985.994 5843048.89 58533508.29 62308066.18 82157134.03 76412588.09 130.0866_26.3 C16439;C16439;C16439;C16439;C16439;C16439;C16439;C16439;C16439;C16439;C16439 beta-Alaninebetaine;beta-Alanine betaine;Propiobetaine;Trimethylalanine;L-Norleucine;L-Aminohexanoic acid;L-Aminohexanoate;L-2-Aminohexanoic acid;L-2-Aminohexanoate;(S)-2-Aminohexanoic acid;D-Isoleucine;(2R3R)-2-Amino-3-methylvaleric acid;L-Isoleucine;2-Amino-3-methylvaleric acid;6-Aminohexanoate;6-Aminohexanoic acid;Epsilcapramine;6-Aminocaproic acid;L-Leucine;2-Amino-4-methylvaleric acid;(2S)-alpha-2-Amino-4-methylvaleric acid;(2S)-alpha-Leucine;Isoleucine;Leucine;D-Leucine;D-2-Amino-4-methylvaleric acid;NN-Diethylglycine;(3R)-beta-Leucine;(3R)-3-Amino-4-methylpentanoic acid;(3R)-3-Amino-4-methylvaleric acid 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;NA;NA 130.0866 26.3 1;1;1;1;1;1;1;1;1;1;1 130.1278_231.6 1609383.713 866642.0867 1875100.14 3168462.971 432995.0419 1123649.705 160863.2065 632647.0724 650006.4887 712630.2082 1217652.694 807585.4787 680556.7859 744303.7772 772852.8354 569900.7007 399947.6352 1144867.573 416048.6319 791915.2449 845491.628 260591.2314 1096960.49 1061629.711 788750.7817 355202.5493 795651.7021 1163481.463 885479.5788 479511.8457 138012.3852 621547.3646 463499.6322 136652.1938 898820.2402 716765.5321 0 237565.4743 837180.8634 1015382.216 959504.3757 0 449757.9667 758187.167 764235.9332 669821.5824 2230269.418 2322245.519 1927314.523 2524172.051 2492613.454 1697854.359 423816.9656 404807.2657 462854.9134 917706.451 594007.2859 147584.8642 534319.2438 142210.9929 695877.2985 489732.6679 573094.4566 1062083.954 820869.594 577824.4871 978651.3824 1689809.548 212679.9694 451221.3898 800040.744 189743.2405 534111.2952 368300.2921 166496.1883 482603.6305 615968.6559 697583.2767 624958.4332 1220826.304 390088.9049 565382.7633 782611.8533 583083.5868 365654.5463 635498.6271 801559.9683 460356.3312 652127.3157 427542.4445 695148.6786 306222.4409 574306.5569 798398.75 1708678.883 2482707.103 1581973.81 335199.5921 2511999.434 1606256.404 744698.3711 555191.9666 1217886.683 540598.7902 811904.827 893911.0055 992271.8059 1586022.491 1122795.812 499188.4102 1224472.294 784318.4621 663313.1576 1155022.009 370619.1345 1425657.019 788483.5364 817640.051 344410.6292 407771.2789 440412.2265 120208.4231 180560.0612 817938.101 520740.5064 455708.5887 110590.2611 897657.3511 432515.3942 538737.2212 196849.0391 2684784.87 426919.4148 319065.1094 956148.0831 609674.1089 151078.9738 764002.66 1357641.286 803701.6563 532891.2644 154726.0246 692202.4551 982625.1318 2955359.209 2063014.073 2203817.399 2282123.013 324794.2074 350542.9843 457926.1296 923736.9522 650491.6825 1032330.875 896318.7874 696155.5151 380414.5363 386712.7622 890668.3925 1140000.505 1182207.077 318296.4449 605572.0598 747355.6795 559159.8911 279581.9113 917721.6734 218256.6613 187945.9518 530068.212 532997.0094 460843.727 318098.0872 1172200.476 556699.4302 443581.5952 1033617.106 567378.0311 609539.2141 275985.8304 528438.024 686224.3661 574505.9404 730199.6528 190445.0232 329762.2872 564509.0652 162700.8798 2093615.688 1654753.22 2843426.423 130.1278_231.6 - - - - - 130.1278 231.6 4 130.8885_29.8 9096315.397 9520049.745 16524837.38 13867477.14 24772791.28 27158438.47 44863200.21 78745650.4 45129905.66 56869201.44 49151726.61 47481715.05 62929381.38 69127715.46 48919237.15 65787008.08 69837128.94 54982638.6 66412220.81 44876279.17 69539700.69 42674374.23 49873475.24 39753781.32 32918573.17 38172207.5 56933382.18 60867755.26 52920081.95 50878547.72 55396264.96 53618880.89 60836888.91 45401989.31 63938480.4 49807353 51766332.12 39763319.89 49652174.73 42309145.84 47584213.53 48666586.52 33094825.59 40998516.82 24522237.79 25502715.89 11131719.77 13284309.26 12257891.92 5347459.786 6296391.556 7407067.608 44715690.21 43679273.69 59167379.33 51145445.54 54519613.97 59270260.86 55765292.39 51336669.57 34020492.69 45803158.87 35571135.63 43150182.28 50048978.17 36660573.6 48305972.67 42359983.33 60616174.17 45296928.26 54646843 57781985.05 32551695.84 28698334.54 49805781.98 61070735.6 50929709.43 41154995.77 37559034.59 54066751.79 45039118.1 42123854.6 56391914.56 67753606.23 58437335.51 52998259.64 71964744.9 54258516.34 46894060.54 73884398.14 48477503.22 55451022.22 45144813.61 41502835.4 2925125.929 1589802.311 2619154.542 7391152.848 9093049.537 7331791.453 35045176.43 31458179.01 61153662.12 51360336.35 54571275.65 51394122.6 55541384.97 63960771.12 65028831.16 28445063.05 47001814.43 54105334.03 34310565.51 50071972.41 51682535.53 63694883.73 58527115.8 50895401.22 59359627.99 53191361.38 28128332.49 25695821.13 56014444.2 48909217.24 50567480.22 46845153.73 58880430.13 49420625.24 57398999.82 47289434.28 57293654.11 61406891.15 42083611.32 62202371.16 40402772.62 44526189.52 54218669.25 54045061.32 29466247.54 49593800.75 34469540.01 44659898.59 7805608.814 6134484.464 6438207.897 13600471.24 14605686.49 17086588.83 34863086.07 33889224.98 54527707.49 41954690.5 45102453.11 39390429.95 57159356.25 72854604.4 50675021.9 45662686.83 51280875.1 55756277.58 37757745.48 47890001.45 36923651.98 33754922.33 26014651.1 70921631.09 53489764.76 30603143 28483172.9 50346923.35 60958507.35 41520308.01 45721234.52 56057411.66 42621966.78 57922866.57 67318310.45 61340179.55 57214788.74 67435161.12 39231555.14 76215217.77 52027705.75 34546337.81 39645246.14 51832969.66 48506012.7 17964999.45 17250987.8 16591306.95 6393666.978 130.8885_29.8 - - - - - 130.8885 29.8 4 130.9011_21 27866.75647 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 977870.9924 0 0 243678.3397 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372664.6886 824639.1686 307721.3516 0 146927.9796 961116.6597 128629.8535 124132.6634 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151411.7126 0 0 0 0 0 0 0 0 0 0 840685.6916 2654266.659 1211105.329 824118.9995 3621193.639 154064.7753 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 149293.4042 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307986.8191 184495.6442 181837.1737 803548.7281 130.9011_21 - - - - - 130.9011 21 4 130.9511_80 500317.9176 899277.6758 246397.1358 266129.954 494224.0249 468664.9928 319704.1672 458459.9719 162886.9502 386794.4798 539941.1 668430.284 439372.6441 418663.1903 483280.554 576382.3766 461616.1177 238812.5298 547536.5326 348248.3593 480200.9411 421653.5769 381875.0885 301387.956 402618.1422 330198.8935 350995.3336 559082.5608 492139.3409 620535.5654 559557.0654 275846.2838 536549.3818 406133.4331 530188.9303 601137.2523 784876.5353 393322.1839 657445.7466 664890.7265 488541.1704 607836.6889 169815.6124 340921.5388 295505.5557 428376.9067 292323.8366 383839.933 588741.1479 325224.6035 295657.6191 222727.892 341314.9125 72931.38983 353556.2429 509370.2673 470997.3429 205400.5444 388755.6146 550546.175 377390.915 395515.9696 554359.587 385734.8286 538679.1402 399821.8938 284262.4339 246173.7031 592823.9683 879321.3675 299200.7253 1060097.016 504223.9563 300302.9497 540482.8726 493534.6826 367739.5072 440363.7006 443434.2797 530744.7501 193564.6727 634615.008 693833.9978 428468.2125 299471.3698 623659.1544 585171.7395 403943.888 229717.228 564535.6862 287475.618 429155.4939 744428.9451 572425.0253 461839.802 353421.7675 525069.0055 325997.4574 328731.4141 355612.4507 92242.19002 172937.2889 472923.8299 335666.5057 312717.5911 259350.2716 216767.0438 376680.391 419031.4819 852227.1566 758534.5039 393416.3171 480313.2208 363580.975 592208.6755 312947.9145 499732.0214 376046.8506 393914.4443 595846.3946 232644.849 399841.1911 306699.2591 508261.8456 402674.5919 570927.6407 422755.0433 168787.2362 570615.7067 293508.5601 630374.6513 267556.9781 772238.141 424532.3419 901135.8143 453556.4137 446727.4159 411740.0237 614522.5383 612401.266 534153.8821 673528.2469 707669.3064 667184.0768 361975.6633 371049.5614 623673.2901 351791.6547 222546.821 88068.29165 522237.6071 235874.6103 280387.6821 303112.5584 620207.3079 586798.149 560114.2659 249468.0009 310317.694 413878.1877 595774.9474 546067.3454 516659.3208 238745.211 352799.0967 561559.44 356218.3435 223335.3969 409486.3857 793990.2267 517885.2997 441500.068 323207.4221 590458.3131 526251.5771 865131.2309 329918.2166 229204.2977 618079.206 318421.9904 339764.5549 391132.5767 542194.5686 348172.3017 459165.025 627856.7579 813060.534 417365.5628 409312.9385 743164.5978 331346.2763 130.9511_80 - - - - - 130.9511 80 4 130.9566_212 4898481.152 1373229.468 1283320.293 1538305.549 4001671.661 4918684.018 3754069.848 4680087.266 3146532.343 3908230.107 5895597.332 4120497.382 2526224.204 5202757.695 2848639.775 6113876.188 4604501.863 3147622.225 2860566.256 2865528.238 6602372.68 2875367.607 4209365.016 3159134.685 3642700.079 5623967.549 3622648.051 2718851.682 5355155.792 2873891.008 2867290.847 5841186.96 6225954.043 5958754.058 3744213.47 2692417.022 5825750.926 7667316.186 4924612.794 3450362.639 4980560.189 7374552.999 8000445.27 6617407.225 6651547.145 3945258.772 1452321.738 2375859.955 2170768.888 1587475.942 1322536.434 1160159.025 2407909.109 2606020.854 3755033.714 4317529.582 4908932.269 2969171.623 3757531.692 3450980.619 3859111.152 4718075.872 4589816.636 12423051.78 10629533.86 6342166.723 6644343.775 5509499.238 6149793.101 5166993.308 3300431.264 2424814.801 4901510.317 4957537.145 1677007.906 3475045.418 2910905.889 3847260.992 3545277.503 5792140.253 4377874.357 4526183.189 4771186.866 5887638.948 4412401.491 3462157.355 2363727.318 5530280.218 5359550.249 3947329.157 4366020.424 5230952.683 5655208.728 5751873.38 2714283.064 2505700.896 1543319.222 601105.2884 713360.8236 1298667.541 2531719.769 2887555.625 4842006.441 5160932.739 4180737.082 5570385.049 2513423.358 5253471.308 3978890.942 3446210.108 6598101.4 5943662.463 6928226.273 6356149.501 6374754.975 4970690.68 4600459.319 5951316.868 4338836.668 5238987.03 4975367.164 4751305.44 3497625.681 4296876.536 6201274.977 4493508.073 4183148.937 6263446.902 5112582.033 7217771.199 5539575.269 6420671.907 3532527.613 5825352.632 3716337.085 6282233.941 6381746.869 4595418.608 6610406.169 5905408.521 6003170.279 4655986.406 2110283.443 2812487.84 1523838.565 2011938.753 1012560.296 0 2840865.177 3025235.261 4565077.552 4383570.79 5010417.379 4927890.526 3400856.745 5952884.415 1105576.778 1402882.644 5714297.146 4517111.111 6224390.826 6823798.28 6189778.926 5681032.523 5659055.916 3631675.954 4128166.551 5370964.55 5113076.795 6785411.524 6969000.702 4923301.71 3902441.824 6819668.092 5246764.906 6963788.624 6643386.757 2994490.069 4232562.585 6190795.979 3975168.737 6026184.055 6499466.14 5236778.718 6604917.684 5465128.395 0 2827751.869 1168763.099 1259966.367 3499399.163 130.9566_212 C11145 Methanesulfonic acid;Methanesulfonate M+Cl Multiple NA 130.9566 212 4 130.9566_26.6 3316811.237 3483933.129 2408612.31 3614582.416 624538.4438 737303.5517 694302.778 726827.8525 782813.8144 646284.8353 755776.5134 697205.995 749795.5246 651776.8295 739897.1525 735207.3869 791084.2143 870479.5111 791554.2159 824588.1824 862003.8058 793382.3683 658278.7693 746959.5369 841627.0212 597109.8265 859749.3659 790097.7838 928520.6371 931209.8059 996613.2851 838299.3256 846387.9353 760670.68 846744.8833 765793.9686 706418.207 886522.2722 1065477.11 1000168.897 952910.6745 988876.4983 809980.9009 799084.793 1036724.107 870291.6914 2394907.799 2679209.317 2891776.654 3896164.232 2783151.849 2427844.684 852332.7287 803283.6621 821360.0782 659062.947 857290.919 776226.8067 790030.3109 834332.6753 797430.9763 774204.6111 895408.7458 2483427.456 1733443.402 1355682.441 1164196.541 1046964.551 941255.1156 907475.2085 877630.1163 845297.1287 817260.0472 770467.8002 683942.1843 820084.9041 864222.904 839131.327 896213.2524 857542.7176 962311.3854 940337.3422 923724.0265 873471.6066 856998.526 814801.1072 853683.414 838519.0049 788535.1324 823274.5426 782995.2787 769075.1012 753910.4082 834721.3025 1951674.745 2380427.34 2894064.177 3366331.573 3491948.055 2820652.973 738292.0608 605316.0707 798855.7758 759901.1958 733821.2053 888809.4633 818468.3765 912227.5638 813503.8699 756032.2401 1046227.25 870751.537 1087935.638 890507.3806 901858.0905 793484.8701 851836.4868 747883.7303 807035.547 698436.4976 649437.1903 728553.4159 693547.5784 780017.2461 728826.3704 771786.6167 753669.9001 857968.399 888370.8697 918457.9263 1002912.863 895154.1402 898885.4522 844298.7419 959435.1694 962837.0696 936867.1941 843721.5714 814468.3093 853802.6927 788917.8973 730841.1016 3135858.551 3307440.58 3494340.724 2658538.498 2845257.851 2346633.761 622718.6241 630462.4815 752118.3179 688787.9977 692320.0283 680881.2873 728245.6228 842578.0394 771250.18 833114.1132 783744.4501 778244.3457 789288.1948 900250.3694 797891.3769 2784170.219 814476.4871 798404.4172 828390.3106 727490.6091 718315.4899 963494.1185 1016772.255 1056900.096 820132.3485 991865.3185 977871.6651 1025963.34 960753.2911 925659.7019 820265.3983 934846.8843 2295920.827 955587.0533 1028743.55 1014436.254 978475.5342 1036353.648 668990.8863 2568853.659 2361331.337 2445724.694 1017552.104 130.9566_26.6 C11145 Methanesulfonic acid;Methanesulfonate M+Cl Multiple NA 130.9566 26.6 4 130.983_41.9 4885049.513 819499.4177 1050397.283 101406.5227 3787750.35 3521381.318 995173.998 1120477.81 2289216.738 2947745.501 2088965.47 1937138.479 1283949.295 2400886.677 1202012.119 1986084.445 1391353.266 1195787.004 1282016.866 1676223.628 1606294.441 2771735.901 2378349.638 1225596.402 2920014.07 2949171.006 5462076.309 1667940.584 2654773.49 3162613.556 2650347.921 2136291.528 2569487.871 1638264.771 2679831.088 2678402.771 2061424.575 2739687.528 1490838.389 1595056.682 1846876.424 3257633.035 3752160.89 3139354.8 4747525.38 4400397.542 95947.94635 587584.3637 0 2191549.725 3363062.578 5783949.095 2245357.975 2488722.083 3193096.829 2152763.672 1918870.761 1769671.71 1266850.794 1373781.001 2533975.02 1707336.459 1795824.834 1522863.388 2975075.111 1163603.727 1947015.561 1801169.26 867210.3696 2832190.193 1688336.51 2659120.265 1519034.341 914466.805 2132291.587 3377712.073 1549017.756 1315162.8 1891740.465 2170076.513 849067.5073 1844658.869 2574101.925 4076867.456 3063433.135 3517031.138 1228982.181 1703578.032 2723439.727 1690218.367 1266997.946 3020017.257 1971124.121 2521222.005 3098141.26 2971816.315 1545724.428 1696367.439 2951333.002 2751307.528 1016651.805 1340430 3661555.604 937617.1626 2288856.07 1695381.346 2834190.568 1563084.956 1978501.949 1772320.282 1811395.801 3102843.835 4905543.516 1805172.071 2154490.633 1870568.182 2010904.383 2407970.69 1901584.933 1991903.51 1589733.751 1169958.873 1780645.642 1857272.665 1881402.466 1963716.777 1843544.974 2809490.261 5863057.103 1654412.434 2796149.72 1553742.104 3194078.599 2207760.379 3766399.87 2499985.678 1435005.749 1568819.341 1739067.123 3237690.915 2236839.009 2239421.985 1754912.737 2127734.016 1175474.654 1905114.644 1616908.064 4622504.768 1384431.401 1877199.347 1891146.194 1254858.641 603235.7525 380159.1593 2754268.004 5098536.66 2270472.148 2893787.425 1620538.149 2409808.556 4140341.757 2345258.177 3549045.493 2380676.573 2480647.388 3395398.251 2655894.574 578503.1996 1016196.242 2491916.303 2045510.812 2379455.812 1611427.068 2345683.711 2384085.332 3312060.367 1950861.215 1698302.103 2994030.515 2947232.336 4357010.879 1973868.194 1799988.506 1965028.574 2989567.704 2361447.639 2008467.722 615969.786 1251638.194 1598685.494 0 130.983_41.9 - - - - - 130.983 41.9 4 131.0343_179.5 631137.0289 640789.3329 465144.4209 466944.7664 1212318.158 1376277.284 654796.7221 554977.9318 600476.7158 684928.3623 1219783.967 1262505.364 744180.237 714320.2584 575575.7356 978327.8746 1145251.041 785427.9341 981278.1694 736333.1618 1155903.718 674856.9905 1193497.911 1561969.331 1324240.537 1854775.602 1027377.068 1545376.998 1286547.952 1836699.077 2003271.001 1414168.098 1941628.07 1259812.262 1910498.77 1445909.45 661230.5062 1176161.492 1741243.511 886347.8397 830104.4988 2655696.36 1429149.996 2054489.508 2243267.862 2441771.409 2487092.22 1810495.135 1834790.212 1978963.56 1855535.75 3081229.122 3030962.294 2161130.668 1700834.264 1634416.292 2179808.67 1940963.61 1204221.539 1564692.343 1139357.943 1580936.178 1822567.889 3389943.606 1027918.552 764218.7936 811774.1531 929119.6332 808709.1717 1340704.872 1054424.693 692411.8719 1135242.722 929222.3657 1079912.392 881244.7474 585357.6641 836970.9058 693166.0159 703317.7369 852821.3191 1027728.149 736547.9645 1066102.983 997051.3 1108235.663 732326.277 897432.8391 992661.8677 982493.4108 687870.9156 500475.265 817701.9981 1062728.774 1487618.772 1103358.058 1930074.738 2146924.377 946891.6262 1305715.028 1504517.075 2031225.325 1611690.75 1360431.53 348096.4472 1152353.449 996195.3066 902597.6111 1868624.049 1457211.465 1546881.324 1005396.827 1417770.729 1365226.623 557724.1367 861257.4655 773564.7494 2293454.615 1320517.033 1336732.039 817079.1306 1291114.026 1241034.391 892375.6676 2089554.36 1765790.106 1287805.526 654051.4708 685069.4014 1807037.11 1897678.406 1280496.746 1583121.652 1948450.282 881357.7616 1045705.28 1884265.943 1774831.33 1819247.235 187795.4363 1617094.832 2159720.492 2255798.527 1464119.62 1062600.337 1252432.454 968047.6432 1217016.196 1711967.331 1538174.539 1019764.643 1135301.606 777449.6095 1275864.812 698149.7271 1778586.261 1129076.745 1030152.305 724912.46 920433.576 1524088.049 972944.4915 1488527.167 1919943.887 1697231.549 1441415.582 1009041.994 1588623.057 0 708678.3124 1672119.541 767313.021 1610827.798 1462087.315 1353014.01 831323.3486 1344273.71 1142833.796 1248487.934 1680603.555 1292270.154 713882.4014 1582261.645 1372913.184 1366370.487 3067864.738 1563395.014 2768735.737 1608280.744 1887945.45 1644039.39 131.0343_179.5 - - - - - 131.0343 179.5 4 131.0343_27.6 2322633.748 1720933.969 3015044.712 3290229.07 5234539.929 4490794.849 3829949.815 3422899.116 3613565.474 6849017.311 6812366.896 5655515.582 4499511.266 5552857.621 2874360.38 4603807.164 2207964.625 1876417.449 3394428.668 5665299.627 6214257.421 3983351.879 3874375.292 4551697.652 4646613.022 4045632.58 3861013.431 8149531.601 3894861.427 3152347.158 4571330.128 4162960.643 2935772.992 2991958.75 2807679.288 9325662.382 7730997.033 4196286.897 3439477.737 3095690.722 4089988.122 3461446.95 4515034.749 4564418.715 4409720.9 5374178.834 3247836.721 3210285.469 2303181.661 1264574.379 2299043.019 2908207.139 3049536.893 3461390.283 4130327.531 3668752.373 3672335.658 2376826.033 1603976.547 9587891.889 4340561.925 4407044.915 5218040.683 3198942.47 4405707.711 3802707.446 4872089.465 6500251.667 6099815.977 5690716.457 3074862.431 3656367.526 3617507.236 3334930.972 5911047.995 5383709.531 2834237.845 5549925.142 4725846.411 3659437.724 4291686.599 4227321.796 6471969.067 4830056.814 2943293.439 6116125.032 4621897.471 3138291.494 5222106.027 6770703.789 3717754.835 3988314.796 4605292.521 5653278.507 2916140.691 2260696.194 1398458.695 1354823.066 2965912.337 3189099.373 3448467.981 3424944.024 6539866.765 1984398.271 3587069.459 3473697.915 4551604.344 3858894.959 6488512.168 7019111.001 1355959.536 6331113.739 4141596.238 5523032.099 3009318.538 3303202.308 3104802.379 6693565.768 4380981.697 5397892.588 3616846.726 3542319.167 5829297.263 3043368.367 3080496.576 3488100.345 4563216.96 2033025.485 4992519.292 3819433.556 4995722.897 3071659.983 4892285.578 4562187.566 7200213.06 5283966.42 6283134.434 4746405.391 8012831.87 4160042.558 4571221.617 4409384.383 2987402.191 2748627.616 1306432.875 1076461.014 2555207.144 2630552.683 3028813.767 3094944.678 3723790.578 3466793.755 3496475.625 3643656.22 5804163.45 4605996.96 3348701.455 3295710.672 4060155.173 5728096.051 6480569.199 7225301.601 6108797.439 3972424.65 8018583.376 4318111.354 2604951.988 2954365.178 2790401.874 3802110.233 3110634.89 5124080.795 3292864.147 3885090.075 6297201.679 6244566.971 4776980.536 3786068.106 3448125.267 6454812.829 6730205.622 5090865.558 3360504.306 5933823.874 5862146.573 4742891.233 4767609.887 2621249.644 2719569.863 1513300.312 3088517.287 131.0343_27.6 C00489;C00489;C00489;C00489;C00489;C00489;C00489;C00489 (S)-2-Acetolactate;(S)-2-Hydroxy-2-methyl-3-oxobutanoate;(2S)-2-Hydroxy-2-methyl-3-oxobutanoate;3-Hydroxy-3-methyl-2-oxobutanoic acid;3-Hydroxy-3-methyl-2-oxobutanoate;2-Oxo-3-hydroxyisovalerate;4-Hydroxy-2-oxopentanoate;4-Hydroxy-2-oxovalerate;2-Acetolactate;(S)-45-Dihydroxypentane-23-dione;(4S)-45-Dihydroxy-23-pentanedione;Deoxyribonolactone;2-Deoxyribonolactone;Glutarate;Glutaric acid;Pentanedioic acid;13-Propanedicarboxylic acid;2-(Hydroxymethyl)-4-oxobutanoate;alpha-Hydroxymethyl succinate semialdehyde;2-Hydroxymethyl succinate semialdehyde M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=JFCQEDHGNNZCLN-UHFFFAOYSA-N;InChIKey=JFCQEDHGNNZCLN-UHFFFAOYSA-N;InChIKey=JFCQEDHGNNZCLN-UHFFFAOYSA-N;InChIKey=JFCQEDHGNNZCLN-UHFFFAOYSA-N;InChIKey=JFCQEDHGNNZCLN-UHFFFAOYSA-N;InChIKey=JFCQEDHGNNZCLN-UHFFFAOYSA-N;InChIKey=JFCQEDHGNNZCLN-UHFFFAOYSA-N;InChIKey=JFCQEDHGNNZCLN-UHFFFAOYSA-N 131.0343 27.6 1;1;1;1;1;1;1;1 131.0438_26.9 278635.8719 374615.7241 357253.3478 377952.0448 2108556.258 1285455.467 372673.621 385150.5808 398562.1502 383231.0969 460572.4772 484658.0738 425027.4671 567008.9616 422247.8282 352416.9394 298483.5244 344343.7972 323019.3044 335726.8536 350424.2574 418531.6947 1455047.686 705247.6194 1482776.846 1772827.835 439275.9441 968758.6796 382030.3984 469904.7505 406556.1255 665502.678 541483.5949 451125.5374 276513.4442 922225.645 734468.6995 536391.4648 488137.6489 566826.4378 586058.0334 693781.2946 446873.7705 507548.6267 1466381.437 1196048.669 591307.5549 486219.4216 383882.9674 402175.5186 1334223.688 1154447.057 857398.5841 870645.2993 426184.5202 365386.7421 335493.0671 340607.6716 325510.0353 517096.4304 420102.6603 494052.8471 543139.4549 214810.2644 371037.7921 460085.0027 242676.6527 1102040.427 321687.2482 584342.5784 233865.4116 1129362.715 1554883.474 1007026.484 328768.8198 319428.4816 235325.3274 422904.9149 452671.2146 363770.0568 322795.3513 927017.7076 345832.5046 460848.0292 347860.7098 228856.4428 238642.5942 267875.5102 531041.566 972814.9119 518964.498 1028730.484 1552617.972 1739516.898 1778490.649 1029344.396 471788.5184 300729.1513 591522.2225 838086.7082 1167032.205 1187884.416 370720.2756 269936.1031 533114.3012 555808.3655 466401.2706 679634.57 488740.0305 220772.0355 238045.6988 212615.7557 376177.3599 168488.8355 233441.7643 412903.6772 251963.3601 375848.9566 246001.7924 475526.3401 1357867.702 1417543.819 629805.6604 483220.7591 247798.5776 252868.2159 486629.5153 483230.5414 412570.7321 493082.9892 492617.6348 434423.8744 1044215.666 766485.0104 1191651.272 439486.1761 429135.8828 785309.8551 1055430.289 1895475.055 1436328.836 1825666.649 711548.7311 395793.8662 366262.725 125946.3743 324563.2215 197142.7066 1014434.075 1014567.493 691913.2263 495050.633 546089.8173 352328.2358 492014.8055 957051.0635 416763.7145 134364.6586 109233.3124 522161.1376 1181342.839 1024646.258 853934.7043 1137746.846 543307.1024 744051.0111 394206.1889 835040.0702 1027259.723 670460.4004 359192.0117 580749.1031 456441.4169 167987.0972 1025554.261 770070.5389 994725.5924 397395.2565 373295.0395 544994.6474 840807.5327 809098.3059 736231.5823 600872.3249 987591.5501 1375225.259 1359464.801 72271.99715 579870.0701 191861.2662 74721.54864 131.0438_26.9 C10427 1-Acetoxyeugenol acetate M-2H Multiple NA 131.0438 26.9 4 131.0438_268.8 644268.1817 1878286.736 1655913.147 817107.0632 1643881.886 1729227.633 1339466.509 1378106.504 1421082.524 1059966.709 1483281.883 1537742.946 1415602.572 1794684.883 1341073.849 1889194.546 1124116.677 1690283.063 1261583.691 1655189.875 1837887.489 1884467.076 1762554.946 1265467.443 2293393.576 2267490.802 1237201.686 1766166.793 1760888.587 1688284.878 1193607.783 1839113.169 1764893.387 1822125.591 1224025.292 1222991.271 935380.9983 1494940.97 1404570.402 1457091.395 2132537.478 1719348.575 975060.736 1730110.647 2059200.709 0 1304862.78 2767309.247 2476591.791 2511314.488 2354688.003 1109160.73 3647082.402 2268676.262 2390836.818 2572307.498 2477234.54 1378717.355 2359801.14 2452570.662 2581105.687 2437600.779 2181014.54 1226020.273 948912.5601 1006341.026 946853.698 936638.9852 1059851.429 1047670.57 1036377.733 977664.8131 1203195.808 1169859.141 1016755.844 1024440.558 999953.8847 1011073.518 1025932.232 1001255.237 929048.5434 923845.3588 932632.4308 1076574.458 1045897.858 1157422.591 1142309.743 1115179.011 1036324.372 1076114.66 1044087.349 1088360.22 866440.2383 865085.3025 1159770.494 1369112.519 1455576.721 2088320.555 1084871.213 1993352.145 2092716.761 2220836.889 1773978.311 1622215.513 1262110.385 1379050.367 1968504.122 1338511.581 1402089.909 1242931.936 1465985.341 1640779.574 1096647.28 1123656.921 1157764.003 1275817.9 1541287.486 1502242.329 1960149.528 1684426.333 1648907.6 1341761.891 1047149.423 1394680.32 1711634.163 1613433.911 1471924.723 1256282.71 1036469.705 1454047.119 1288075.027 1455355.171 1833073.049 947308.7012 1692037.715 1578389.483 1131567.389 999797.4194 1197176.26 1484144.014 1715495.257 1118322.017 2077322.833 1007303.401 2261227.482 1816976.527 2912990.511 2209712.358 1399767.953 1388985.705 1365121.117 1399886.439 1263675.559 1624184.818 1306625.416 910603.4165 1355296.305 1166561.767 1104684.435 1228166.188 1350073.926 1201626.955 1201201.303 1113282.269 1427096.158 1097094.016 1281870.215 1581083.905 1245581.98 1308103.967 1124759.71 1073388.345 1054182.344 1216644.103 1299324.754 1221781.408 1278795.189 1344660.621 2170273.287 1023575.833 1206118.763 1231508.51 1230719.257 1263079.758 1093687.677 1420783.817 1548702.346 2656908.62 1634894.626 941192.52 3041441.385 131.0438_268.8 C10427 1-Acetoxyeugenol acetate M-2H Multiple NA 131.0438 268.8 4 131.0455_21.3 3330770.263 2737595.246 1959839.775 985269.5313 0 0 0 0 150011.6182 0 0 672459.2825 2283665.233 118280.6654 0 82505.06777 1379587.665 0 0 0 0 0 0 0 0 0 78638.75303 0 131603.5488 0 69903.95121 0 0 71604.9656 35784.96636 0 0 401102.4818 180823.8928 98367.0451 0 812492.8975 284211.012 0 0 0 3551125.831 1651802.695 2741198.288 3971226.114 1118713.863 2206001.313 0 0 0 0 0 0 0 1286027.358 0 0 0 836700.3901 431019.3251 0 0 0 0 685443.7431 668151.9734 460524.7251 0 0 341896.8303 0 300589.8128 0 296566.6681 286801.0277 284426.0932 0 349717.4138 409944.3129 1328398.144 4214154.694 662405.4899 309966.4099 413148.5366 345140.7718 278517.5481 0 0 0 938019.4477 905993.1622 2046021.259 5176467.187 1362596.668 3164543.347 0 0 1073442.254 326118.3934 365892.2417 137962.2449 0 85873.40632 207855.161 813491.5372 940173.622 0 145447.8316 0 655541.9221 0 139337.3129 0 777892.3301 233630.4723 0 0 0 702222.6519 837903.6364 350603.8654 1848046.909 796893.6362 797908.3277 1081448.384 673976.8263 274918.7521 908252.4478 0 799900.1295 331168.3626 0 861077.7942 0 160649.8607 0 0 1531141.04 1187842.903 1781100.088 1131800.465 1453554.567 2848023.776 0 0 278162.845 0 504778.7861 39089.65212 2220013.508 326931.4409 1218669.978 906079.4137 287387.8859 795100.7153 213895.4871 224877.2854 1922653.404 168851.5391 1355282.641 0 117772.8649 1255819.249 0 107549.3286 62262.25793 1935661.5 0 609015.267 223335.5821 190135.7131 48846.96241 138108.4889 741502.6874 218450.4258 146139.5868 189189.6398 176618.8757 1344555.523 1479737.726 0 0 1561878.729 0 2163864.137 4795703.605 131.0455_21.3 C02642;C02642;C02642;C02642;C02642;C02642;C02642;C02642 N-Carbamoylsarcosine;Methylazoxymethanol acetate;Glycylglycine;N-Glycylglycine;3-Ureidopropionate;3-Ureidopropanoate;beta-Ureidopropionic acid;N-Carbamoyl-beta-alanine;N-Nitroso-N-methylurethane;Asparagine;L-Asparagine;2-Aminosuccinamic acid;D-Asparagine M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=JSJWCHRYRHKBBW-UHFFFAOYSA-N;InChIKey=JSJWCHRYRHKBBW-UHFFFAOYSA-N;InChIKey=JSJWCHRYRHKBBW-UHFFFAOYSA-N;InChIKey=JSJWCHRYRHKBBW-UHFFFAOYSA-N;InChIKey=JSJWCHRYRHKBBW-UHFFFAOYSA-N;InChIKey=JSJWCHRYRHKBBW-UHFFFAOYSA-N;InChIKey=JSJWCHRYRHKBBW-UHFFFAOYSA-N;InChIKey=JSJWCHRYRHKBBW-UHFFFAOYSA-N 131.0455 21.3 1;1;1;1;1;1;1;1 131.0707_255 6109224.265 2618576.526 2429679.881 3022074.77 4996084.11 2531599.261 3687314.113 3392208.178 5507625.515 3363197.38 3454341.546 3632869.504 3531403.529 3781228.588 3677114.187 3779202.328 3804496.63 0 3527339.385 3260160.801 3583832.004 3360872.601 3125512.251 3250181.764 6371459.646 5954681.022 3114379.638 3360442.073 2346937.771 3282017.25 3163927.922 3430996.249 3408379.25 2938973.387 2841324.79 3383324.214 3018896.81 3038723.249 3302460.98 2764510.699 3383444.972 3336218.092 3074541.123 3256717.698 3590874.408 7077804.338 0 0 2136480.385 2425227.091 1308097.667 1174454.342 3789204.374 9406021.377 2474544.703 2309202.057 4784369.485 2346887.785 3659345.878 2363340.113 3206915.206 3471459.802 2709446.294 2441551.757 4150515.491 2762738.141 2256314.077 5187222.149 4976762.219 3305922.977 3130864.575 2340353.146 8222192.285 728251.6812 3033006.361 2877424.809 2886805.004 3045707.864 3056209.28 3117591.575 3072865.331 2999590.757 2973277.711 3109608.804 3653898.755 2242698.059 3235732.582 2672565.018 2203511.404 2322891.153 2816798.347 2832746.289 5217193.257 3165058.68 2381982.088 2010587.44 2886467.654 2902804.69 819382.5883 1434050.827 6301382.088 5406608.836 1201849.654 2978979.304 3385801.369 3361195.11 3085911.649 2658229.882 3354744.762 3036439.447 3411104.27 3481920.747 3058173.798 3534245.079 3390862.462 2732423.717 2148220.563 2332779.042 2977154.922 2074366.99 6072813.563 8194580.275 2238874.854 2036317.959 2863467.127 3254176.691 3178561.003 2267504.568 2902041.754 5811286.035 3005570.37 2083374.989 3423178.298 3034275.901 5676518.044 3029255.098 2175407.547 2173805.856 2775767.521 1899591.166 6382439.056 2995404.964 2732580.114 1853766.262 1871848.187 3052545.545 2017466.671 2013160.373 4234595.896 3495123.956 3022163.884 2978774.277 5338356.013 1536060.901 2809736.061 2163401.896 4608359.173 3888525.569 2855152.711 2993940.042 2820355.148 2746421.343 2118082.395 2452633.143 2840784.685 2166680.349 4249372.132 6377242.675 5442833.705 2387638.564 1587020.623 4161803.587 3126752.113 2750386.687 2619885.008 3444683.915 2770727.482 1888342.821 2201165.915 2662169.861 2917624.54 5646831.085 4389921.839 2163318.448 3167453.943 5313750.956 5895140.051 3577836.318 2070466.825 1687665.306 2036192.371 131.0707_255 C03264;C03499;C06103;C07834;C13773 D-2-Hydroxyisocaproate;Ethyl (R)-3-hydroxybutanoate;6-Hydroxyhexanoic acid;6-Hydroxyhexanoate;Paraldehyde;11-Diethyl-2-hydroxy-2-nitrosohydrazine;D-NONOate M-H;M-H;M-H;M-H;M-H Multiple InChIKey=LVRFTAZAXQPQHI-RXMQYKEDSA-N;NA;InChIKey=IWHLYPDWHHPVAA-UHFFFAOYSA-N;InChIKey=SQYNKIJPMDEDEG-UHFFFAOYSA-N;NA 131.0707 255 3;3;3;3;3 131.0819_119.1 8574960.617 5008867.688 2878072.216 2888116.271 380168.8101 720822.2575 125488.2081 314181.0809 216988.8977 166711.5105 229989.4735 144239.9475 312500.0806 228208.0386 300579.8666 297115.0682 176488.331 111144.7621 136840.868 349812.3396 185048.1199 349557.3144 249484.4293 153688.2877 338451.0149 463821.4182 208665.0318 145194.0766 134398.7306 143077.2688 126408.0714 114375.8037 159517.8297 139777.3014 198976.4362 285556.2219 212012.0656 199210.3898 160582.8308 239764.9155 348427.72 212038.2574 167694.3915 328260.6399 366176.2945 506756.639 2260923.367 2225644.22 3407336.022 5790064.055 2925105.044 2946140.628 157204.4219 278221.78 254803.6813 142320.7711 399070.8107 133259.8085 313427.4189 0 20425.42536 81859.5571 408603.4138 2875943.753 1138770.57 600559.4906 499057.9094 167265.1605 0 240844.7885 494974.9889 395280.3212 262537.4747 295102.6676 253384.8236 222499.4304 181218.0333 316554.5554 335095.5622 587902.761 140062.3608 208333.7753 267378.4469 496040.5214 152089.7732 419618.5472 73906.26679 377832.6314 340487.1289 648756.1984 286248.699 239425.6993 358978.5868 790284.4786 2149253.817 2388248.454 3775860.752 5240911.828 4358937.229 3027665.965 545127.0564 295264.6247 417579.376 398742.9416 0 204493.443 298877.1928 393573.687 383362.5271 649090.4966 573424.9787 0 310829.0272 380237.5449 270006.1988 0 334021.3695 604339.5414 327219.7928 674490.3435 0 208166.1678 292834.083 420473.9334 573351.4538 502969.8751 467345.5002 228578.2856 621471.1842 291550.7401 380876.0502 475544.7527 273749.2823 340161.5743 242955.7366 505531.284 369965.5247 0 274580.2187 395856.1236 431172.3273 895903.9336 3476094.402 2483275.984 3278074.029 4888637.982 3900241.544 3825421.394 315460.7813 236477.3747 0 616377.9155 1108621.633 209741.334 0 393741.7073 520477.0816 154809.3822 0 207811.1537 230218.3145 0 323486.4876 298352.962 525492.9242 292046.7515 142527.6105 299959.6551 112289.91 0 0 182158.3775 0 182871.8996 112908.2362 265103.0105 645221.6963 347893.3605 0 484398.1089 265948.1359 358076.9415 389542.3417 307578.0181 429672.0668 647049.5185 504304.212 3548852.941 3861955.756 4778504.903 0 131.0819_119.1 - - - - - 131.0819 119.1 4 131.0819_25.7 3633621.309 3723961.419 5215220.294 4131722.862 2118366.111 1998047.311 175885.1603 361472.9083 160820.7125 209069.1991 492538.3064 418390.5225 1021805.707 661936.8486 652456.2995 267556.8391 0 0 208832.7481 538838.5793 115326.7353 1209416.772 224291.318 174206.1575 1938734.878 1375537.76 334291.7389 195938.2565 680027.4682 263930.2912 210955.6815 408619.8139 163329.8567 0 197328.6597 0 556140.5089 343060.9292 44095.25488 239849.7278 372591.9002 141706.289 303350.0848 68078.54128 2015487.857 1448181.038 4566598.617 4809350.236 5196193.23 3506014.473 4621707.371 6187104.27 520500.5478 865385.4988 276593.549 217377.7284 429847.8273 259185.6397 323501.9816 239513.1047 540277.7913 551386.1453 2120385.504 973025.8337 280188.7031 159158.3431 108906.5438 352608.5087 365131.6449 263898.9831 326693.8862 257326.2116 691957.5459 546863.7122 424479.934 331812.9142 156972.6141 191537.1324 657472.4112 474497.9654 337897.2084 414712.8228 986782.5821 617361.7516 550022.4997 375457.8508 406656.1127 193095.5845 242340.2341 401198.1214 210212.7451 299288.994 1318030.104 1095094.512 5379908.416 5648458.437 4773631.121 4904649.484 5379632.093 4819654.067 424619.5646 553047.8703 326659.7913 139618.9222 1096947.436 256225.8698 638641.9503 364016.9073 565741.6416 139224.9121 454556.9482 233518.8618 800968.8388 512879.9379 126331.2347 315020.4058 301135.6374 389173.9514 332161.164 587787.219 600336.9947 456961.0955 448879.9324 677191.6457 332185.9544 298325.3484 330311.901 353159.2125 591708.3316 1465722.961 157207.4911 323848.4474 424154.3478 144061.6894 948934.6656 249863.6879 296731.902 549500.197 281684.6191 288758.8675 874696.1995 1329563.723 4867742.816 4793070.253 5895629.731 3103506.653 2496339.393 4518795.852 371214.5916 329623.8309 412521.1567 204572.7493 500127.4951 258208.0055 451648.4096 282420.7475 525272.3265 332858.2641 436929.9577 479043.4224 1423047.171 586640.2201 1144799.935 443922.9671 270639.5826 409056.4891 234113.9781 438629.3752 283352.1175 283315.4239 215213.1749 212385.2492 232271.3836 260322.2046 366117.0586 301807.2014 209357.6672 325766.3259 367539.1156 604077.9559 618772.6649 470083.348 382929.5641 307406.5734 1005504.9 1668364.057 1202154.555 4441480.63 2430996.359 5715882.939 7665191.778 131.0819_25.7 C00077;C00077;C00077;C00077;C00077;C00077;C00077;C00077;C00077;C00077;C00077 D-Isoleucine;(2R3R)-2-Amino-3-methylvaleric acid;Leucine;L-Leucine;2-Amino-4-methylvaleric acid;(2S)-alpha-2-Amino-4-methylvaleric acid;(2S)-alpha-Leucine;Isoleucine;L-Isoleucine;2-Amino-3-methylvaleric acid;6-Aminohexanoate;6-Aminohexanoic acid;Epsilcapramine;6-Aminocaproic acid;(3R)-beta-Leucine;(3R)-3-Amino-4-methylpentanoic acid;(3R)-3-Amino-4-methylvaleric acid;NN-Diethylglycine;beta-Alaninebetaine;beta-Alanine betaine;Propiobetaine;Trimethylalanine;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 M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple InChIKey=AHLPHDHHMVZTML-BYPYZUCNSA-N;InChIKey=AHLPHDHHMVZTML-BYPYZUCNSA-N;InChIKey=AHLPHDHHMVZTML-BYPYZUCNSA-N;InChIKey=AHLPHDHHMVZTML-BYPYZUCNSA-N;InChIKey=AHLPHDHHMVZTML-BYPYZUCNSA-N;InChIKey=AHLPHDHHMVZTML-BYPYZUCNSA-N;InChIKey=AHLPHDHHMVZTML-BYPYZUCNSA-N;InChIKey=AHLPHDHHMVZTML-BYPYZUCNSA-N;InChIKey=AHLPHDHHMVZTML-BYPYZUCNSA-N;InChIKey=AHLPHDHHMVZTML-BYPYZUCNSA-N;InChIKey=AHLPHDHHMVZTML-BYPYZUCNSA-N 131.0819 25.7 1;1;1;1;1;1;1;1;1;1;1 131.09_50.5 3630080.98 5294898.973 3194691.601 3279134.998 453193.5414 483666.0004 432135.8015 205492.4995 130015.3405 207409.041 471537.2536 346609.3678 437056.5189 0 342405.974 946866.6912 396003.843 209324.663 338498.7061 0 1262270.667 219069.535 169361.7672 398052.507 592502.3863 234424.0923 356850.5419 243057.5725 695297.3132 828702.9525 178075.5631 342974.315 313454.3023 362764.1701 508408.1474 297437.2936 426935.8183 515175.5133 0 610273.006 298972.642 367383.8568 261103.1663 242696.7648 1385889.284 579030.0371 4586035.175 3460181.349 5613900.144 5520575.528 3391109.009 3796461.037 261364.2514 620710.8111 420942.15 343150.9328 419006.6006 405485.0806 346113.637 142903.7268 486057.1829 340838.4331 209005.6272 349569.5998 631228.9891 269950.3833 256780.5903 549227.5581 305178.4324 191842.4718 250343.0057 236637.5647 285212.3213 277005.5921 380918.4927 378967.529 669408.1817 278841.2986 499885.9386 271947.2397 1178006.791 1459672.136 1009557.595 269955.2879 237460.1294 383747.7229 647733.1819 96860.77384 231346.9464 423860.3628 168606.4208 1468396.296 208824.5088 297284.8943 4597077.465 2984466.031 5876127.009 6182906.376 3074666.651 3743709.748 445485.3663 252989.2015 137637.3021 182235.2268 261934.7478 171329.671 330357.2221 180581.805 321217.683 141387.3531 1221030.916 719614.5266 819242.6034 292119.1086 1102143.039 307842.9313 595850.651 274660.1074 138997.0452 403381.3798 332751.833 674451.8352 264739.218 283694.2234 625412.5133 251161.1503 325750.16 617824.2001 453318.9497 296274.7159 257520.6028 312619.2441 494520.7438 214580.403 238766.0447 196154.306 159098.0789 1302947.191 1472597.735 181074.8553 131368.9294 885478.0858 3401536.417 3722658.113 5697170.78 4855765.441 3142785.646 3572780.968 394719.8893 1037025.658 431205.4295 285927.9818 303840.0254 150110.7142 162582.4778 128290.2624 228333.3208 866201.9096 282445.655 530371.8751 360544.3817 272061.9183 399049.4889 798871.925 133829.3203 269627.0279 278898.4542 157941.5487 1060357.443 264045.2641 404908.0263 212077.6808 105512.35 102309.0788 132329.7225 1236485.855 273626.064 111292.6475 203407.7236 87266.48296 434177.5671 329152.258 169510.2936 158992.2451 102162.053 1205167.733 230849.3851 3619251.547 3725785.256 4918961.752 4303349.15 131.09_50.5 - - - - - 131.09 50.5 4 131.8893_29.8 1006220.811 823291.8663 395598.6826 1557119.529 1440298.431 1500500.154 5667994.985 8853662.292 5080138.784 8163204.567 7395584.246 3998843.541 7601564.806 9859112.055 5649120.359 9978850.066 7845919.026 6080650.559 8441492.787 4758563.681 7247888.904 6124771.739 5208996.775 3628087.44 4657624.746 4542971.57 6599530.283 6037486.006 4828930.069 5457050.421 6232767.3 5446713.393 8239731.495 5492926.194 9871011.357 4914295.793 4940674.089 3358509.431 5515268.594 3984669.247 3520425.597 6066706.666 5239042.225 3759682.976 1543077.322 1523031.928 1688288.535 1254768.281 2371338.904 1066031.57 0 1641895.025 5910899.602 5828926.557 8597981.177 6056771.675 5151189.381 8411816.762 6741327.017 6268317.24 3536749.867 4226654.45 2355376.397 4863097.029 5327365.203 4236015.747 6478991.281 3913833.071 8408368.663 4383983.028 5300327.14 5520539.823 3274939.58 3095210.265 5064425.479 7902080.297 5742080.57 4290260.604 4758170.436 6152073.485 4172707.534 4315771.977 6257937.474 12376329.11 5756075.646 6061491.593 7125259.802 6133236.882 4443334.415 10033190.48 5097522.163 4971289.308 3656746.249 3190540.958 0 0 2663122.661 1312310.225 2278256.978 770363.5466 3440387.348 3318267.383 6151997.953 4558256.99 4850690.216 5974033.632 6331440.212 8295772.173 8878091.241 2297489.822 4127407.479 4856250.602 8276797.323 4745200.426 4476582.819 6340496.418 4358395.728 4731516.911 5085128.828 4808122.113 2522263.485 2579375.39 5644718.309 3753625.954 4214279.924 10452607.34 4782783.715 7772143.69 12149128.24 6643499.109 10876825.49 9533656.057 6576409.59 5010693.848 8512398.444 3518160.587 3865077.864 4541465.26 2834270.169 4043673.349 2608590.763 3281974.679 1459462.988 1591680.657 2451262.591 2886907.854 2147399.093 1509424.533 3771191.767 3631550.248 6203504.248 4899627.708 4940331.406 4334741.889 5065387.036 11039714.19 4292199.455 3737086.689 4301583.757 7945730.545 5386045.372 10902364.59 2954895.614 3245790.882 3958150.607 6596338.354 5511031.283 3251085.134 3003561.43 5888330.347 5944036.044 3568915.868 4538894.912 4670797.151 3738023.045 11156883.16 6540266.852 6147417.743 14838018.67 7108675.701 3490716.441 5863495.285 4215544.001 2751071.771 3480314.591 4348010.613 4148615.267 2567174.402 1741066.806 2771462.451 2499491.773 131.8893_29.8 - - - - - 131.8893 29.8 4 131.9563_18.4 345018.1434 114749.9799 0 0 0 0 0 0 0 0 0 0 0 322474.867 0 0 451150.3202 28736.07281 0 0 0 30436.31763 0 20249.9194 0 0 0 0 0 0 17349.34954 0 0 38751.67019 16992.82941 0 0 16491.84403 36165.45306 36298.34891 49729.0499 41744.33855 77840.86023 74984.28453 307080.2607 9480.332174 0 20906.17828 7903.849471 32179.19866 25205.79831 0 76827.08907 53804.70259 32525.49677 50725.80063 56857.85244 62459.27524 83204.63303 29843.55004 37280.82722 49527.98866 59720.40279 155450.4839 117906.618 73184.35143 76807.26672 86287.77054 57443.88237 294932.8918 446805.4532 238194.0469 75253.4996 107622.0384 266542.7152 309915.029 227041.3501 86238.29938 38217.39081 61689.08384 91302.3163 67302.02732 49062.41762 72490.39983 50031.17134 64615.5062 34007.93733 66181.81053 754765.451 39092.62371 32989.3736 30259.98877 92258.53281 10584.36008 55060.62622 70962.55425 34774.40145 79570.32807 87611.6132 54784.8054 126164.196 17609.12383 59538.35671 0 0 42411.34541 45663.94646 32363.80529 86285.67622 128945.107 92841.62566 110542.906 75420.10628 69142.18288 14845.99608 15457.56662 76305.79922 73201.53656 2690.489419 91104.93882 98812.67945 58342.10738 54322.65759 302053.4015 0 73269.19968 96586.95305 372710.1846 0 362645.7287 69541.65555 66608.28565 458576.8571 32302.64824 37073.9828 20402.61324 444477.3369 54307.47676 526524.0791 31153.45948 406744.302 0 91544.74913 11305.39302 33990.32268 105275.4886 90632.23187 87752.70928 314828.0924 52587.21876 49643.25081 34197.75057 53777.57941 54787.60866 38676.55839 22904.06298 20282.46631 49943.51416 488890.378 821086.5422 53181.9656 36641.47227 61781.95285 60268.64293 39845.82258 63548.70931 118205.7414 49285.76692 58031.55096 59640.66194 68061.04028 103873.0073 53735.67548 65358.09219 88806.08742 71666.51236 98364.51875 186711.5895 129501.741 79421.34067 85298.29485 34849.13996 66163.51465 0 500499.501 61591.65121 67274.40233 70312.87087 70205.07662 97839.41913 39095.01972 131.9563_18.4 - - - - - 131.9563 18.4 4 131.9819_78.4 349073.9399 677510.8527 0 0 642819.6608 593834.3262 196870.5451 259163.1341 66823.26891 215694.9443 317767.6026 289393.897 0 350171.6858 334832.5502 317531.1062 271595.2499 270907.4226 287941.0243 292136.2868 368620.698 154481.3702 339158.0387 283584.6996 674720.4246 726255.2311 253243.8435 180938.0024 215115.1714 267914.52 67344.93714 220468.1959 309402.0524 269969.5921 169884.7268 307131.891 171364.868 299237.04 207831.949 233921.4766 149614.3356 198144.5165 365333.704 361946.5558 394428.8765 590138.3056 0 899002.5935 1769027.967 272040.9974 394558.2129 0 465305.0909 0 421727.9404 525137.7701 280665.4047 251511.9497 323442.6926 503389.5862 527141.4088 522318.3398 768521.2755 352348.6795 694255.7986 250929.404 0 395329.0619 329104.3088 155646.7698 390323.9474 410849.5818 503536.9293 584832.7773 384990.0132 575739.6027 355917.3409 471971.3709 542487.8475 238825.6513 304449.6542 443352.6747 425355.1977 349084.9443 462369.6066 148366.655 435639.6328 353120.0974 455544.0367 565840.3077 577950.8871 660992.6656 1346255.304 1130912.5 0 773120.2009 1336464.667 0 905844.6625 376361.0343 0 602655.6183 328392.8558 170945.2539 0 428411.588 198724.212 278627.762 359197.1164 531782.0401 203886.898 469144.5483 548012.1024 408672.0016 412634.4023 482352.5506 301612.6043 495827.5232 498953.345 581667.6487 405238.1372 224229.0589 428389.971 533747.0276 0 531511.8272 366244.2666 0 885944.5697 438730.4749 477597.3455 393013.7096 515584.4032 456331.0567 842081.4642 368695.6372 633722.5259 0 942209.9029 773314.465 664840.2334 831159.4623 0 0 0 0 1777006.661 1209855.419 207101.3365 136365.7506 233144.4303 270989.0474 293730.7555 226705.8088 194894.1478 186536.6323 252657.185 310927.4723 226891.4865 261942.8649 295579.684 259336.4251 333861.5856 331271.516 291675.5185 132401.4865 271702.1575 190273.06 207305.4026 295414.4129 274474.0926 255462.5332 193516.8138 227396.7183 237318.8152 268892.3244 298680.8159 258718.8449 287389.6821 279387.3761 285151.2341 273058.6363 262463.5698 0 296517.7153 219337.6775 361971.5774 1952753.087 2811142.744 82034.16319 225389.8068 131.9819_78.4 C11033 1-Aminomethylphosphonic acid;AMPA M+Na-2H Unique NA 131.9819 78.4 4 132.0296_124.9 966011.6794 3039828.169 2403226.627 2327047.24 0 0 453851.6103 317169.1101 516664.5581 554665.8035 310149.9351 271330.2698 373073.9861 261323.1092 137487.8887 361823.9342 412597.1696 297482.2654 322883.2628 277895.5358 450124.293 443133.8773 421415.1591 447314.561 0 0 503778.0734 251131.7262 405059.2415 173273.7163 434245.0748 345380.6533 390485.5881 450055.9218 348609.5661 538074.3849 333364.1383 253681.2677 358150.8798 482819.5782 294091.9206 461434.034 346350.331 237361.9775 0 0 3100371.165 3043434.209 3806162.764 0 3469972.211 3325723.873 616686.5013 0 381930.47 533858.0872 220307.857 637872.7897 411973.8264 604804.8648 635545.4342 466050.7551 334771.6103 808986.0838 491840.0795 620267.1705 539190.5336 435422.2804 968938.4068 567094.9491 325682.4028 316516.8756 0 0 482004.7668 447895.7926 498092.3381 193427.796 334221.8695 483468.7549 331311.7808 407025.3639 371580.3963 439879.0369 482920.2065 458066.1968 510457.7306 544472.1001 569493.258 605706.3921 495145.6795 485769.8754 0 0 2884828.543 3798813.027 0 0 2561085.516 3589200.372 655285.4773 268098.1203 374829.3596 699274.7987 541947.9662 330532.6125 492799.6795 576741.1979 615235.1896 0 408180.5465 540552.5238 418537.5631 446381.018 433198.5405 511956.2891 624043.8025 605054.0597 461193.8292 479816.0141 580045.4613 551252.4817 418524.4092 416687.7468 216320.9298 643147.4207 482107.0502 696850.3443 710579.2729 657146.9441 455895.0565 517428.3176 554574.5968 215035.2286 458900.5381 446166.4212 527278.7206 462012.3785 417715.2555 662349.8811 0 416505.2833 4298920.213 3965765.755 0 0 3354319.202 3345835.227 766326.9805 575667.6375 225707.1985 372960.8906 346682.81 248170.0619 520558.2027 484577.2818 448801.7314 246404.2091 475897.287 537701.4679 367055.9028 389253.2872 570879.3312 593862.8007 479576.9262 598539.5724 482076.1022 0 357463.9292 488012.8139 437255.8991 281867.5294 526722.6587 465946.6663 395593.0595 357465.5989 489260.7322 336663.3985 307107.0695 501036.6463 528652.8079 333742.7954 493207.1862 706899.0871 520834.7016 0 0 3851087.195 3431972.646 0 0 132.0296_124.9 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 132.0296 124.9 3;3;3;3 132.048_19.8 0 0 0 0 431034.6746 247239.2208 0 0 0 489807.6998 533327.6163 0 0 113646.6323 0 100790.1411 0 0 0 657360.7907 108696.3087 131842.236 370203.1663 104539.0571 260560.6616 272877.4729 0 0 0 0 0 0 0 0 111352.7543 0 0 341000.8577 288702.0844 0 104776.9549 117262.297 120098.477 117106.0425 223498.1916 250593.7462 0 0 0 0 1549898.708 0 0 261126.8775 0 0 0 0 0 0 0 0 0 0 0 0 250592.6477 0 0 0 0 915590.4267 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 592291.7809 0 0 0 0 0 13671.56039 1049963.25 1289223.036 0 0 836615.6492 0 0 0 0 0 0 0 0 0 0 0 0 0 765288.0321 877946.0285 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17574.09824 0 0 0 0 0 0 0 0 383989.169 0 0 0 50513.63177 625173.1166 0 547732.9523 0 0 249338.3223 979876.5379 77896.54862 460154.2248 28096.1554 0 0 0 0 42232.9092 0 0 0 93126.99428 91301.22216 0 85904.84083 839392.2607 128191.4091 536288.739 61195.83414 1490885.966 410899.9139 0 0 0 0 0 0 0 0 132.048_19.8 C17241 4-Methylthiobutanaldoxime M-H Unique NA 132.048 19.8 3 132.0741_130.8 480445.3366 304101.2652 246734.6685 344004.3629 338591.2972 407500.1715 303905.7595 177879.7177 244201.0626 228222.7168 347048.7808 358760.5321 418006.2154 230171.1336 454601.1219 206427.5433 277952.6353 326547.5048 275819.3381 268047.7184 245415.0047 330279.1147 298934.4411 202026.8043 133011.6768 232289.5554 303358.0246 261159.5936 172536.2477 226725.3445 131748.3271 186548.645 246436.0972 415535.0332 303534.4048 267210.1781 398809.1966 183162.0921 238392.7352 337630.5032 271886.3784 313776.6753 217953.6173 232683.7545 144208.3661 186145.68 191431.7733 183706.905 298507.8348 426369.1218 319086.5515 288052.8268 343731.7032 230991.9637 552780.195 340004.4264 235742.6882 333566.6747 310416.4877 317475.9506 246072.864 131090.8436 196625.3883 281423.6771 328812.2951 292391.1816 224050.7954 254401.0033 277808.7137 483012.6309 207097.4511 259718.6115 321923.6283 136816.1694 330366.0747 232818.2197 268239.4779 283681.9077 352541.9927 197268.6982 231019.8759 232658.3891 252844.233 248123.7468 213335.4976 202762.4192 344088.5808 267153.8924 395178.5571 180592.4823 237649.0257 241942.8539 206986.7991 171712.7446 252766.4776 345746.3666 93660.57094 188584.7691 189607.9714 273734.8237 103918.2828 288097.5828 277525.042 290748.3446 413919.7227 154805.9012 127562.0063 293015.7147 280875.8028 232798.8989 378200.8104 370338.3953 357687.2945 160682.1001 188369.9874 272559.0892 261330.6601 364354.1872 212903.3444 194926.3973 267394.4323 182899.8539 237981.2825 374765.5386 356093.9517 394638.4194 361427.2185 226272.9954 294247.5151 284471.0273 376300.7543 244672.9101 394489.5974 369541.93 298751.3367 221405.9824 227397.1987 248775.6133 194528.5769 295016.3597 324230.3932 234174.1619 143088.1324 332005.4115 143336.3064 336095.1903 113746.4097 331414.0082 319775.8109 246522.6017 223692.9204 280849.3313 217125.6159 132370.7051 408016.4031 180735.1643 254486.2727 333312.5393 246928.9866 212674.3825 414898.1906 131373.3558 346243.1802 325015.7723 349848.2953 349841.3155 141077.347 311732.6467 271194.975 348047.4828 207845.0716 255183.8743 265108.8954 239477.5623 385765.2774 211976.3932 146686.0794 220618.6649 254440.9034 311704.3394 268649.6404 220249.8939 365021.421 268392.9354 269633.8054 240592.7942 275786.9695 458292.19 224103.5708 256127.3232 352184.6209 132.0741_130.8 - - - - - 132.0741 130.8 4 132.0741_22.1 0 623670.6267 1073852.077 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456731.6702 397380.5396 187799.5375 276372.9175 894913.7726 968790.7679 4765395.252 146825.0607 1319591.678 202958.0982 162106.5004 999134.0338 1164243.301 593088.7077 621592.2747 732113.9329 1421993.446 195174.891 593029.4469 681885.1871 1280441.504 852306.7192 194133.7603 250045.1509 1311582.466 1317170.991 2544743.088 972200.8776 174844.3742 763914.317 500531.7827 2519968.012 168281.823 870236.0122 2784972.665 231088.6709 3262926.599 173472.3708 339659.6616 943472.7586 140272.9673 585959.1121 386184.0273 170292.6229 495763.0323 161370.679 138243.5759 2281546.621 0 0 499603.3731 0 1060397.877 717933.6316 647499.1451 0 1015013.437 343540.6372 1322356.105 4348824.921 919177.2881 863287.3746 917196.6028 666818.2437 1101619.726 1023575.481 637716.4498 2313462.262 908917.8761 490273.0182 201752.4958 1315451.187 1145743.96 932671.3826 397402.2627 2182046.675 0 1101653.531 280965.422 1374845.531 1222235.025 562311.7379 1362939.343 1034319.428 1016659.064 1821050.96 832738.8733 1053592.764 415957.6487 586815.389 144929.3858 1977640.775 0 132.0741_22.1 - - - - - 132.0741 22.1 4 132.7805_254.6 0 0 0 0 0 0 0 424223.4929 0 0 0 0 0 113256.2637 1076703.337 309366.7821 214793.4888 347137.4958 595319.4567 517733.0098 128431.8945 201041.9241 140542.0717 0 0 0 298158.7331 182662.8774 660506.8597 0 185718.3194 327945.9355 402062.9307 137647.5452 134794.0412 0 504034.1883 632260.442 689056.917 936166.1888 0 406093.267 433192.3984 740215.7314 0 0 0 0 0 0 0 0 867691.6227 0 55865.94545 541081.945 1253254.111 0 0 591166.7283 1009445.315 321371.3777 0 58007.05219 759968.9214 519908.578 624401.9966 1064534.101 2231.721606 364404.4921 194263.636 1258730.237 1260931.014 854642.1992 118094.9235 0 788759.6842 242251.9018 0 95025.85495 935830.1603 557365.2413 112620.9295 809359.4556 767159.9319 0 134332.319 1208416.113 647549.0965 94322.91752 190825.8326 106446.7848 1343770.747 127947.0309 0 0 0 0 0 0 0 316366.0182 1003190.633 1034504.905 179260.5188 641320.2326 580073.9948 254018.0251 176486.8214 1004142.459 186420.5086 200152.4122 147279.5149 555761.5487 309457.3308 106936.5288 177057.0082 586534.0292 109726.1278 1060055.406 647390.1093 959637.223 1294842.305 252717.4995 135898.496 394202.4763 316304.1154 435014.8442 55249.1543 868621.4427 605829.5132 74839.67019 612799.5354 133618.3168 662365.463 912912.0068 118636.716 352781.3033 131979.0298 234965.6088 1334648.611 2023548.672 0 0 0 1261232.461 0 0 0 189366.0582 201236.1256 175229.7314 808968.2544 713600.1638 278567.8675 189695.3963 201425.5192 1050415.385 158336.2084 983839.0033 195839.7002 207027.1749 162264.6716 254789.2723 206596.3529 652139.9951 144904.4516 0 2054837.137 646779.1214 221277.5904 474323.3028 756948.0325 891529.3287 1218643.137 0 137439.2403 670401.6123 1130365.672 171551.0997 181688.8295 207822.8866 220890.7232 229915.6847 261126.8482 0 418149.9956 0 0 0 0 132.7805_254.6 - - - - - 132.7805 254.6 4 132.8671_27.8 5835167.179 0 0 0 4982239.237 6107791.992 15794730.83 10020598.95 3217214.397 6499414.794 14390830.62 8016907.051 6242729.627 9331995.397 8601442.885 8179797.813 7923696.088 7090323.607 7840876.994 6145937.568 7230134.547 10299869.84 14757113.92 8107345.184 6452012.055 7245839.208 8856262.562 10085747.55 9822429.863 6382991.909 10623580.1 12088204.4 10401324.77 8820061.652 3771268.151 10730889.35 9235447.215 9767491.072 10582485.98 6470345.167 10450947.38 10089185.12 7820758.414 8229013.54 5201902.949 5107898.962 0 0 0 2087045.629 2127337.79 2228479.227 7152305.168 7987844.014 6995960.272 8716654.296 7587212.755 7732937.548 5553808.65 8333573.544 8633762.821 8739669.755 6583182.154 25996999.52 11790065.1 6420136.588 6557817.435 6980779.97 9199454.887 6742996.396 8583791.744 7438276.275 7544397.234 6149885.101 7976683.285 6981523.495 7682868.513 7860099.742 7153759.493 9408611.875 7935708.032 8835757.709 7547238.032 8198676.552 8210563.571 6714887.966 8863010.038 6804526.8 8994383.359 10319493.5 6773413.289 8636403.338 6870553.478 6838904.795 2216798.161 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3328223.451 2176192.442 2392969.909 4179634.89 3785583.996 2067761.374 1965497.338 4093691.564 4310296.596 2792548.691 3364833.276 2750645.365 4215175.001 4602175.006 3406279.185 4695700.98 2199252.901 3289207.114 4723554.845 3527406.739 4917991.88 2377742.318 2280419.341 1442740.717 1422635.395 1508270.335 3091737.982 3251123.849 3219512.796 8051088.485 6765148.411 4069917.64 5473428.466 5396269.326 4404971.261 2208231.304 5180405.317 4930509.825 3564341.769 3392378.563 6182753.825 4242035.676 4879041.417 4123609.513 3702312.617 7053355.781 2653201.126 3909367.372 3936003.135 4996694.767 3734575.427 4094633.244 1493570.499 3239629.984 3444911.385 1946779.413 4682772.589 3353544.343 1336494.709 2653370.67 3268395.244 2422153.084 3487390.629 3037890.276 4158019.878 1745912.505 1499818.538 2263215.99 3417243.646 1542625.5 1072476.755 972171.545 2514015.381 2501423.997 3445996.345 2943311.515 3292683.738 5273243.146 6772866.633 2042399.96 5526305.43 5506096.554 3321626.119 4589908.097 4511900.371 3351337.456 5802591.012 4197406.503 2636532.934 2287434.474 2611880.924 6249768.738 4770127.555 2611670.384 3429545.438 3026314.137 2676654.235 6915634.662 7301660.921 3282031.471 2052733.088 3522300.991 4743836.898 2474227.58 2895265.295 3350076.027 2728272.689 2003999.586 2093898.926 3513477.039 3261507.086 2022313.294 1591837.853 1212456.329 3253701.655 2152710.851 2136405.144 2942844.756 2843363.095 3100169.735 3271065.51 4020095.289 3383326.485 3931081.192 3742945.774 6798138.072 7345137.384 2071563.36 7320532.704 4217795.731 4396367.519 1834919.064 1290673.273 4306729.216 3385177.219 4907255.666 5156870.994 1841387.42 2582139.018 1860395.464 2301900.06 1934273.087 2196267.704 2534880.46 5384022.467 4020805.836 3717234.194 3207797.949 4359369.822 5850912.065 2534508.001 3452608.522 4038919.04 3015396.053 3462003.083 1509875.225 2546287.237 1877609.131 3684795.595 2928235.27 5003420.127 2806186.908 2960312.609 2932355.076 1732884.493 2051308.608 5399078.33 2706386.007 132.8995_25.7 - - - - - 132.8995 25.7 4 132.9198_41.4 5590372.079 4222186.401 3789319.811 3007668.992 6068922.303 5842570.158 3500446.836 5824480.387 2242038.972 2335512.965 2546423.471 4764044.665 7600522.127 2567340.773 2658146.551 1484894.223 7281728.199 3902851.869 3794544.853 6496024.585 4451868.124 8536790.687 5214430.7 5032037.021 3033401.397 3120770.225 2119732.733 5459826.372 2994050.254 3070881.175 2826364.019 2840983.371 4465859.046 1625677.948 2555435.958 4376992.376 2378272.943 3957808.786 5110695.395 5115829.131 2618055.056 2905664.745 2401939.59 2562732.38 5552988.158 7299018.175 2224949.815 2239950.187 3150766.954 1575962.971 801052.4341 788101.1207 3315716.545 3639232.074 1109088.99 2502735.772 1622119.332 2283227.903 5886425.726 4575527.237 4433726.586 3479779.875 2652813.671 4688837.318 2339694.967 5854181.593 4659632.603 6657401.183 5575778.371 3598882.604 6246291.385 3677600.754 4667512.036 3821285.804 4772660.802 1265916.477 6394439.504 5864049.765 1864614.954 2778179.072 5048571.475 3425649.678 6808977.592 5480624.972 6760620.501 6438003.284 4238836.48 6715074.608 6267824.682 7226167.221 4690576.636 4336664.607 5234460.584 6420127.491 932787.497 1033876.97 1519911.276 1015941.775 578893.2852 448134.2044 4066311.532 4169532.131 7068638.01 5554346.617 5627657.362 6433661.024 5831941.191 6594298.412 6702639.953 5156079.507 5541438.553 0 5697000.199 5267810.042 4682779.299 5228763.003 5665936.574 6140283.552 5673977.179 2747406.244 3513407.786 2618413.056 5510425.108 3025673.267 4311518.246 5280505.948 5616478.294 5735600.784 6757609.175 5074420.805 4498519.498 5037488.704 5415268.358 4984008.278 6646237.28 3176082.609 5643356.318 5386190.901 4222653.55 5771230.05 3906915.545 3704416.795 883251.5028 913703.3747 579680.6682 1828544.542 1911230.292 1780821.103 4584119.012 4998088.738 5891261.486 5494137.578 3652203.232 5912816.462 7269815.389 5281131.785 3114788.252 4595405.51 5619927.191 4359829.331 2171005.429 6346420.797 4482480.521 3848622.822 5270096.205 6690199.761 6200732.176 4808837.905 3631078.773 5690979.856 3939351.409 2232973.755 600766.7512 2366713.578 4700342.021 4575403.004 3897352.974 3162911.767 3798977.278 3357616.682 4356289.526 3220637.98 3039746.131 2574166.574 2975049.894 5506421.222 4198433.804 1160823.001 1470494.598 1310682.417 4971815.038 132.9198_41.4 - - - - - 132.9198 41.4 4 132.9227_247.7 1832698.327 771528.6297 1643545.023 835249.7267 250227.7129 579214.6912 1225544.724 1518380 1480894.757 1433785.536 1643258.904 1359416.182 1346593.56 1283333.48 1319789.815 1812520.483 1173767.274 1076759.452 1602267.02 1000561.741 1833624.848 431935.7511 797797.8649 720978.8268 1255596.762 780285.1349 836143.1475 1337910.689 579898.2913 1740528.161 1000224.008 714890.3817 4159103.721 1817754.498 838056.779 1413429.568 2248318.508 1464069.555 803697.8081 783582.2362 866993.2329 1260406.367 2075493.905 947079.0774 2228225.377 1471999.821 695881.6979 1126722.29 760476.8606 2736149.307 2865184.109 2695588.255 0 75038.64741 572218.9139 811334.474 1235003.18 1516959.266 1369191.773 1538420.665 1379571.182 1479134.758 1202468.278 976847.386 1348996.458 1486496.198 1199315.148 1512773.157 1508765.958 1447312.886 0 1220670.115 1767090.215 1614893.713 892858.7997 1051020.066 1499191.646 1134648.873 1244320.88 1269302.372 1112255.377 952904.7492 1195781.343 1318298.326 1468958.419 1183512.276 1185631.776 1097492.993 1469709.32 873381.7376 1144873.53 978246.6734 1679324.924 1492456.392 2892157.773 0 2099758.226 1568816.387 3827844.313 786380.6505 971576.7562 646805.9224 665820.8998 864681.0501 466736.0289 1316337.39 1050623.641 1355517.811 1254362.036 1879616.317 710710.7732 1629346.813 1824860.435 869458.558 993993.0217 1288850.446 1163392.045 1208032.918 1267115.833 1108960.071 1748238.982 1296667.881 1194916.469 1002761.774 1095498.533 973286.1824 1225533.227 861848.5376 1284805.734 1353418.869 840048.0581 1219976.171 2299282.519 1737459.627 1608732.445 1945064.766 950876.1162 1121323.836 982921.2711 2462629.844 1412832.924 1317788.516 1184932.159 1098460.196 662640.1995 859063.3851 1584160.088 812537.4415 0 0 924725.7583 906970.6916 870791.7222 946004.8803 1099023.576 754540.6557 1884660.176 1090013.112 925559.2471 930512.1902 983558.0082 973124.3502 1119228.563 1300595.406 1313964.693 974868.9482 1160793.081 3585074.993 1521013.636 1163812.604 800678.9626 1214606.968 965601.2217 868975.5462 1412235.733 1041177.383 1534070.35 835770.5504 3078712.112 1674992.825 895964.1771 950894.7279 938132.9251 826096.5954 1222628.121 0 1133575.772 1258717.154 1348001.667 1230208.419 0 132.9227_247.7 C14857;C14858;C14859 11-Dichloroethylene epoxide;22-Dichlorooxirane;22-Dichloroacetaldehyde;Chloroacetyl chloride M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;NA 132.9227 247.7 4;4;4 132.9228_179.4 4955585.461 4986086.73 4626545.102 4962302.407 8830400.289 7387298.677 9231637.377 12596294.68 11354781.22 11184653.44 10023506.19 10311868.4 9717372.437 10170160.1 7408455.508 9028133.982 9420943.695 9719868.689 8078425.961 8246600.24 8093206.207 5783850.285 4744129.525 3028215.873 2998684.754 5494338.448 7848126.734 7268982.06 7388989.165 4793178.189 7043410.97 8100343.822 7797249.336 7257910.754 5589171.489 4591769.781 5613142.566 7304185.326 8683543.186 6829700.243 7638274.241 7465224.955 8433008.771 8540648.609 3670457.262 6997950.786 3239929.707 3130683.191 2016744.553 2823401.954 2803254.846 2367591.118 5706791.552 6151739.646 4192445.625 9619201.982 10313252.69 9184557.843 5809984.585 8539175.654 9388883.119 9297213.446 6981485.716 9664319.974 9210790.989 9642302.549 8131181.508 7914876.83 9217655.775 9416648.854 8384985.55 8083738.99 7953135.164 6721028.974 8084274.151 9150108.639 8803477.79 6494712.28 7899993.054 9146752.253 7061293.569 8640737.197 9231880.947 8512414.674 9489974.703 8703566.418 7895820.557 5013234.25 7983019.199 7246077.043 6263064.123 8941809.766 7347125.587 7907092.637 0 3240177.723 2123594.148 653259.2086 0 1747992.729 4691029.246 5381719.76 6391058.778 8183380.725 8471065.163 8763430.143 8363137.089 8832239.63 8260810.578 5535385.045 7115529.411 7885212.535 8375258.294 8862118.562 8426485.576 8819012.315 9019001.352 8672208.881 8922558.636 9024576.79 8615221.074 7964039.56 8290956.286 8701165.319 8678051.831 8824937.69 9243216.61 9436079.595 4931121.182 9758344.481 9454353.579 3383300.705 9007791.233 8712807.431 8351384.218 8919191.001 8821984.386 8758978.844 9022102.947 9029899.803 8557656.294 8571101.445 4904262.892 2562038.34 4219320.577 3069858.746 3033054.779 3100248.471 2311233.38 2905117.058 6669358.92 7426276.704 7568640.132 8030846.932 8525891.487 9415263.508 8099016.33 5425331.986 8874942.327 8655622.541 9431531.387 9985971.431 10020207.69 6222608.339 9415373.121 8828667.996 3532421.603 9286797.852 7186982.321 9718254.024 10111213.19 9360351.352 8781176.361 5953237.785 10066571.87 3963557.509 6047325.506 7634977.795 9948535.138 5936672.01 7939134.91 8019358.415 3285615.726 8688416.302 9399418.049 9626678.087 8194950.328 2448920.72 3757944.232 5194442.779 5095590.608 132.9228_179.4 C14857;C14858;C14859 11-Dichloroethylene epoxide;22-Dichlorooxirane;22-Dichloroacetaldehyde;Chloroacetyl chloride M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;NA 132.9228 179.4 4;4;4 132.9361_20.5 43252.09637 0 0 0 1286853.34 1243378.299 0 0 361263.0791 182271.2208 247630.3206 0 0 66567.34897 0 222388.1619 0 0 81023.18474 587891.6295 124825.4891 709570.9303 0 0 1103953.903 867133.4177 0 33749.03076 44195.50336 23528.50344 0 0 198751.8619 208930.8986 111778.1595 367630.8821 0 30290.85596 0 37546.74506 97158.53671 348072.4748 572769.3018 309982.8253 999764.2269 1016841.587 0 0 0 0 0 0 0 0 1276002.875 0 0 0 0 0 0 0 223816.6312 362078.1863 0 0 0 0 272422.9895 0 0 121668.7339 0 0 0 246161.0894 122860.8009 0 0 445430.6363 0 0 121524.7179 625278.4553 0 0 0 237767.5745 0 118713.4798 0 136854.6757 195345.1856 197157.679 0 0 0 0 0 0 0 0 118404.9476 308155.9929 101763.1537 830924.614 69463.91701 226405.5321 93418.7385 208565.0677 1124423.24 0 340712.792 74679.27133 0 0 0 515217.9634 84063.60897 142279.1623 0 0 47561.24964 376348.2016 141082.1989 514305.6842 52175.18245 236828.2749 754710.7967 248680.6977 137402.3565 0 126830.1592 0 449287.2968 65631.77526 58057.39203 0 144933.1173 89407.55484 138807.3803 1025906.187 0 0 0 0 0 0 0 0 351119.0916 0 0 0 0 882647.5019 0 0 0 25739.79603 196873.8496 485347.2524 161995.8174 254282.6913 133500.491 40137.43903 0 0 0 97683.30955 698402.9578 11805.4611 0 100868.3959 168409.8561 300651.5156 409611.6313 0 376144.8296 189368.1753 82030.68237 468099.7843 441086.9184 551647.5149 243073.8945 83610.27464 800232.5575 0 0 0 466604.7907 132.9361_20.5 - - - - - 132.9361 20.5 4 132.9456_20.6 935135.3511 2101762.34 4507824.159 4271138.639 522769.2722 250689.1262 317440.8864 259989.4037 156936.3496 206825.517 170625.4485 104152.136 103669.9917 164879.8953 152846.5323 149198.3692 145562.9761 173175.3939 135639.7732 171856.9722 170615.7931 144075.7415 160479.8612 135286.8859 102278.0647 116037.5542 132052.0339 111734.3849 134196.7663 109825.1183 138762.1872 129047.0414 89324.95221 117245.7181 158691.7536 63093.24872 1181243.865 120220.8102 141086.6336 131321.0309 163967.3095 101757.9219 117907.265 132162.6032 144257.6358 408798.8261 2783672.635 3366669.528 3299100.489 3377754.378 4775427.553 4284311.363 536661.372 391956.92 300634.2896 302914.3907 301060.8318 261718.4395 256010.3729 221107.7581 245978.357 227148.9076 210111.4258 529034.7846 338925.3411 293091.0496 218947.1624 195768.6369 168892.4928 171682.4835 179136.5541 168971.8566 210950.7212 177445.0935 160417.4173 170012.1662 161265.9055 164533.9176 223749.4395 155509.7303 174862.5519 175897.3458 159116.9538 144014.2333 155347.632 689842.1251 160061.3526 149924.2333 166744.154 144929.5218 154498.531 184697.2307 141180.424 139727.0549 2066552.527 2582776.488 2038865.279 2423215.938 4150004.983 4351418.277 556313.6296 324568.6344 255528.5214 252706.1345 317838.461 237555.7647 230626.6014 227721.0701 225520.7007 90710.58882 180408.7789 204329.6646 182111.3256 172916.3906 180995.66 183396.7588 183708.4633 168701.422 172432.8311 177553.343 224066.8914 217809.8409 188391.6844 172616.1662 138993.8256 144745.0521 164961.6637 188386.4661 132293.9182 135165.0089 174220.2616 169389.5375 139415.4617 169704.373 167522.4415 161679.7214 151671.0845 171619.825 172445.0071 175008.5679 210201.607 143387.9547 3307741.486 3064669.024 2948361.497 3768029.632 3565910.689 4185268.447 794094.9728 327665.9844 238639.8853 239986.9808 201619.4469 201696.8125 165984.9811 168550.4885 194365.3475 186447.2252 168789.9721 152988.7172 164272.0511 141891.6052 129411.2419 137344.5262 230391.6955 120635.0995 140214.8309 154681.4311 154723.4185 137576.6232 125427.4937 135530.5154 155594.6568 131648.6255 121228.7546 71509.46292 115349.7423 124111.1113 132546.8836 119450.8996 298333.9038 133623.588 132954.5112 131404.0879 131268.7952 117803.672 123585.4913 2886455.755 2819890.577 3607938.707 409830.6439 132.9456_20.6 C12554 Potassium acetate M+Cl Unique NA 132.9456 20.6 2 132.9535_204.4 2376025.308 844747.7529 455045.7256 273255.9859 949024.8631 1341072.403 1215338.513 1193003.878 719972.8651 957106.9269 1498957.205 1338562.713 1133551.079 1386219.965 1118227.993 1969882.12 1492809.806 981964.1501 1449366.362 878497.181 1621029.204 2056252.023 794562.2692 1544512.121 1244921.693 1769236.381 1395726.157 1256110.507 1883748.138 913519.995 1536512.818 1204790.825 1385146.226 1288171.671 1523535.514 1287168.332 1215890.43 885143.2933 1815191.665 1721341.057 2201763.565 2243175.611 2736286.299 2671213.835 2505187.855 1911399.878 543191.7586 583451.0664 0 513268.5065 457153.6689 545346.8218 723420.4348 733565.6804 1088293.611 1216709.556 1235107.973 1304487.044 1414963.882 1232499.038 1291673.225 1190161.371 1389209.752 5075859.212 2424542.791 2299979.529 1762758.859 1526358.621 812501.0682 1261289.431 1367032.719 1528066.729 1251141.78 1223797.857 1384254.723 1353568.409 1675071.309 1603377.647 1663110.462 1781564.164 1521864.105 1840207.377 1660302.892 1748785.46 1104525.811 1805499.325 1638235.276 1673521.194 1528245.163 1713481.986 1014314.936 1216443.107 1691071.209 1697160.569 734041.344 633747.9873 561827.5554 0 0 0 496363.6278 0 1238628.205 1384191.549 1312362.95 1149598.261 1598113.698 1487472.189 1085649.674 1869612.92 2281536.312 1846856.092 2371238.819 1832040.642 2016117.519 1511718.026 1547659.07 1894442.17 1947708.955 1727849.431 1094338.253 1174110.304 1694843.28 1726089.241 2059418.188 1951483.515 1103613.147 1338715.625 2196800.899 2444786.142 2431021.831 2074984.154 1943361.349 1543361.221 2358183.559 1331489.932 1980672.811 1854837.277 2034882.925 1812559.965 1392757.806 1844177.037 500445.651 0 399443.5135 0 327576.9393 0 861412.2646 931301.3376 1335880.159 1393655.139 1071451.506 1342055.416 1174142.683 1944640.876 582504.6775 330167.2488 1753487.831 1804715.854 2049817.037 2134398.272 1960180.8 1301978.736 1199865.563 1809712.555 1710376.67 1543718.83 1454596.339 1660380.026 2473720.43 2220535.723 1641573.71 1981202.504 1631621.859 1318718.796 1426526.816 1318059.462 1985977.28 1448641.397 1504572.69 2009531.96 1552338.163 2158959.508 2039709.934 2587236.665 2349876.777 880334.536 905281.4831 475449.0774 687735.1113 132.9535_204.4 - - - - - 132.9535 204.4 4 132.9955_273.3 3174671.7 3244521.941 2278861.355 2042480.173 1908320.865 2291753.223 7748994.094 5817688.798 5998673.754 5038112.022 4380457.673 5229366.313 6015470.804 4748752.97 7457903.794 4805986.777 5361415.191 7560374.149 5345034.614 6768601.105 5238565.296 3711521.972 6064273.965 5268088.806 1998062.175 2157813.966 5943858.302 5881868.641 4902356.598 4526264.227 6247106.101 5565352.375 5144272.307 7266379.237 5673803.637 3993726.382 7175135.223 8179393.139 13166481.26 7115145.598 5551446.275 5353734.05 4178459.605 4429621.926 2236582.586 2365360.223 2200940.082 2352518.937 2876221.106 1589197.796 1230486.221 1171581.033 1023638.166 1356624.748 4388073.164 4854035.463 4646337.076 4610805.311 5524465.465 3940653.682 4753527.768 4319612.437 4007419.09 3686411.573 4329137.136 5388135.297 7875372.829 8411259.675 5621875.289 7085715.916 8229971.727 4979221.684 2289930.929 2032290.785 8272649.073 5538810.902 5722569.662 7889547.624 7785983.588 4909800.84 9017654.128 5663667.352 5900929.559 6409346.752 5622596.508 6572753.891 5939641.843 6884655.707 6814957.312 6366760.279 7497565.804 7686646.126 2025229.087 1986838.35 2150115.554 1553485.109 3157995.555 3255833.804 955255.482 1042145.987 841691.4197 991105.7319 4825616.075 6109662.903 6069973.241 7987600.15 5360904.634 7294718.415 6510171.558 6573265.094 5551444.173 5380973.632 4324945.491 4982305.519 6494632.456 6563834.689 5952721.673 5036033.202 6646233.837 5421022.988 1523690.164 1763537.004 6725242.226 7368721.277 7204251.524 6163439.723 8907217.879 5212281.328 7434598.588 8229824.182 5410468.539 6542253.05 5539292.939 7284836.144 5217254.418 5443766.246 7056117.658 6467201.615 6871168.791 6940826.101 1078881.662 896093.208 1195950.172 1089981.433 3811384.696 1965284.693 948539.0645 840577.8761 1381988.307 1376321.465 4624871 5634238.66 4659544.96 6672602.502 5795041.606 5867755.998 4863968.775 5272280.484 5272429.503 5351185.883 4202784.424 3781269.591 4409724.071 5341105.878 5491047.629 5369637.501 5669567.212 1827250.008 1863369.867 7383432.758 6570760.408 7029547.336 8524880.34 7126685.062 6211717.545 7050689.507 6932438.593 8373574.72 7315224.086 8463353.072 8508399.607 7975992.413 7600240.229 10443935.85 7551012.946 1890660.664 2134097.777 1491597.732 1509196.522 3255215.548 2963071.763 132.9955_273.3 - - - - - 132.9955 273.3 4 133.0135_36.7 3764615.113 31627613.41 14303819.57 14091186.08 1383623.53 3172931.467 402141.8916 1028999.784 253783.3109 862407.8781 1878891.124 2465772.337 2018971.294 721495.9634 1039560.451 1705400.398 899779.3623 134586.9889 390445.6268 783610.0716 840504.2481 3860975.86 967951.0031 579681.5999 1318625.316 2175118.347 578954.3924 1012007.028 1465072.51 1351895.983 563106.9936 638549.1916 1470292.876 1012576.778 819987.7995 1977690.066 2501526.528 1257171.832 380178.8357 618023.4171 685810.5249 2589170.327 1105472.608 656721.3556 2116812.699 1690795.303 12613246.37 14959135.07 43004152.78 39406302.34 15828311.36 15965995.4 809279.233 814764.1826 1205405.793 924988.8695 796355.8744 1083788.85 1015820.697 1571900.543 1380325.961 1671844.563 1843251.254 4448900.488 2173901.139 1096377.547 895387.396 784096.1517 659190.8936 1126413.702 1145952.087 1709739.114 763066.0082 1087884.905 542337.4334 1427315.166 1005651.901 526160.8376 759752.0956 1192008.409 536268.9584 1276695.918 2087647.924 1122487.348 1347707.315 2174763.391 1018457.701 755648.9304 725549.2561 1085619.063 620503.2984 1726084.937 1525780.227 1038360.138 11581950.2 14196035.19 32494004.43 38810790.47 14282325.06 16208406.83 1017342.018 297184.7978 1678807.014 430613.7512 2395328.691 1374444.915 615218.5536 489647.3074 1636080.672 4041288.603 2523896.6 862356.3931 1642089.534 2294316.428 608357.0661 1067746.22 776200.3291 665466.4492 1458150.448 856759.4833 488478.3027 394162.2758 1734180.074 616241.1384 2720122.711 2196730.201 335402.7272 849746.3972 2999667.355 2773517.456 1726684.886 1000529.161 1268301.368 694912.8421 2751729.62 722457.1897 940393.9248 1172399.204 1149421.178 694301.7394 1315031.421 908497.4714 10455303.38 10900793.95 35663057.93 37714333.79 12297327.34 16665051.96 171512.1983 0 1356559.87 0 0 0 548082.3147 683002.3899 1320372.705 4292075.045 0 0 1789894.532 6775248.275 1945484.488 2597896.997 2944992.221 571366.2748 1288970.312 0 0 2467771.898 2486218.324 764333.9423 620949.3215 1081124.603 3454045.732 1688153.877 1935608.352 750636.2435 935054.0316 1050583.799 1105510.954 1793126.576 774175.7706 1170733.749 957998.1765 344631.6214 1147253.716 11195502.02 13549925.92 31262814.49 8003993.351 133.0135_36.7 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 133.0135 36.7 3;3;3;3 133.0507_24.4 2125224.748 1708415.772 2489847.294 2243149.497 7311025.78 8386631.843 0 4993982.959 8625340.594 681776.2429 5158056.966 6033776.308 10904503.39 495673.3293 5068852.068 5225895.476 5727119.91 4735924.058 1683427.046 0 902275.1868 1611303.68 5749024.288 10483920.44 8928593.104 6930602.838 4282062.682 0 342773.2835 255034.0407 4046941.814 2682547.406 2657382.207 5750095.021 378745.5056 7272700.114 4716333.246 1135726.467 0 2473945.807 0 1943547.834 5050781.13 6267732.697 9607507.449 6106064.604 1311457.507 854768.3612 4584844.363 3529964.266 6654389.117 5633218.37 1701827.741 1385473.649 1369884.63 638869.5346 5861945.448 760522.9358 770718.2487 7913994.069 420992.1131 773269.2632 1842926.262 896862.0322 843205.8481 808894.9859 1440635.029 1827420.065 14523429.34 7439357.732 1488435.558 1734294.918 1725753.983 1045977.807 6067020.984 4266563.404 10908085.69 2842719.209 673679.3853 3881625.14 5497278.978 7653375.966 1431125.44 6784154.94 910829.081 7066900.869 1529347.472 4961053.054 924885.1246 1780719.884 6074801.09 5449815.396 3932503.45 10168297.14 3851341.681 4814953.845 3003406.373 2606819.688 3230821.466 2213127.549 1857518.418 1845999.993 1664473.15 3678968.907 5143968.673 1586179.859 1665712.242 1631662.422 1856563.417 19138827.01 1879375.949 3610635.403 2647510.881 2416761.696 2313562.235 4007046.637 4696413.96 2209676.636 2528733.67 4193142.123 1605913.523 2026480.017 1710430.941 4048212.83 9061088.897 7115236.643 1928670.108 3553087.823 7018555.6 16289594.41 3020705.037 4194608.489 5343578.269 1489112.451 6917528.868 2120552.193 5070581.298 1778720.581 2210932.774 4206753.505 5313746.864 3490536.372 2026365.699 2522099.798 3236053.518 5062717.387 3442711.524 2086913.048 0 0 1311804.948 0 3650363.054 1987624.004 8667789.971 2080562.72 1121243.402 2235374.935 5489497.769 3088947.452 4366472.863 8270065.383 4548524.208 5703994.695 1239316.148 7477442.283 374714.8329 457364.7679 0 3540560.261 7384771.317 1470626.139 1835863.773 8938400.812 4746188.322 6596297.769 15053570.27 4424177.298 3036182.656 1839314.211 3930345.412 1386104.299 7061196.572 8432835.841 1973040.629 6663944.485 3649695.91 1161395.696 1115428.577 5651896.338 4113227.514 133.0507_24.4 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 133.0507 24.4 3;3;3;3;3;3;3 133.0652_182.8 159490.0706 401956.1583 351189.5798 79325.71066 373441.8282 487881.3366 344039.3242 200120.402 190632.8289 190060.3901 80591.01276 146460.2588 184235.4803 277535.9092 244797.2714 151439.1601 232364.1856 255319.7545 245438.1869 61231.65445 233097.5279 299782.4231 182135.3015 242281.1722 313931.1385 327722.2905 161588.9002 232782.13 158593.8009 383680.9592 216322.7456 112779.4752 242011.9876 206770.0689 190241.1958 503646.8456 66682.1347 154340.4834 282709.7838 216832.4421 294393.3359 361091.3868 290999.1824 303410.0048 245835.8918 205874.8111 281078.8226 292452.3739 176532.0135 160460.5756 242641.7986 183974.7503 383763.4755 380603.3972 232190.4729 330190.838 245369.7482 173216.007 371266.1876 426422.5708 504879.0265 372417.8044 257816.0178 442108.2805 139226.9596 245847.2265 444734.1935 177057.6366 314490.3025 355593.9956 242282.9268 291952.0151 120332.3337 224025.5927 273422.3657 211063.6901 310943.0088 252790.9394 97086.76779 143328.9131 47510.34082 231770.1175 247020.2099 188126.8499 223970.432 291203.7476 125138.9493 176006.3121 237836.0551 173302.7816 127886.9573 202728.095 299238.4659 308786.2892 204250.7931 173870.0869 201051.688 143105.138 176137.5057 262563.4237 230106.4891 249733.3792 398221.4697 304099.0791 163249.6158 249063.8392 218923.7463 249377.6726 307931.9907 281401.1976 284688.678 278370.7844 263083.1698 164924.545 196373.5002 258242.7106 269373.4357 189456.2151 167267.7193 191474.3322 124222.4691 263685.3673 118581.6699 181296.5468 259075.8584 267718.148 310668.428 358220.8783 295672.6309 302413.7895 244401.2333 256964.4978 190703.7784 309381.5815 247345.9575 226797.6405 319764.4162 323574.0169 519368.4985 240524.2901 241756.7445 238988.7944 332188.463 64701.61317 327865.8073 324520.3372 231051.1128 242531.4245 227799.0886 282051.8806 341739.9662 243621.2623 195530.1626 205968.7916 390535.9027 182887.6608 508313.3736 328224.9233 195565.3805 197412.4029 181447.8003 446764.0108 349496.5256 227505.8458 227821.6089 246308.1234 238982.0846 198555.5466 206186.5675 100342.9284 303835.2204 201705.5109 244923.1262 157924.1699 104559.0123 144264.6618 142807.7913 197187.0803 172760.2429 184542.9013 160403.5569 167140.2352 688006.8805 267483.4156 254467.8917 321227.1056 243276.0312 216873.3987 169495.5211 335772.3316 241420.0247 133.0652_182.8 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 133.0652 182.8 3;3;3;3;3 133.0652_44.1 1847212.516 445922.669 1577393.631 1607586.161 38954.38851 179646.7489 10942.51327 25347.90421 12058.47542 40838.41093 19219.1973 16294.568 11033.36214 18075.20582 81922.10023 100424.2821 2209533.86 329963.1736 151560.5044 11686.48804 34883.51411 11880.15811 12330.45862 15842.01387 41094.75968 162680.4058 13415.2927 12983.02111 28140.69702 11233.22965 49263.55187 87983.48038 16575.14311 179436.7401 11756.91352 20535.87206 11774.51989 16092.30602 225916.2888 14151.09811 11899.17298 58079.97677 169269.132 12767.09659 46387.09359 30095.14492 1621947.043 1492212.042 1298667.895 428004.2403 2169344.666 2027844.045 115008.8777 53831.18446 53075.36971 46384.50302 70189.35281 47629.27688 253102.3247 95963.29895 90989.59034 91034.34253 38361.84432 39590.04329 39357.78772 40842.27585 41126.74232 60145.17971 330404.2732 60627.30167 120147.9208 37894.43256 49849.89709 123507.4428 139273.4734 43012.34267 118136.3513 52226.32122 38417.78455 37555.26898 40426.66061 1213518.495 39549.8492 470985.8176 50638.44724 102697.6747 55957.7422 240413.0071 67621.48876 42950.39404 84757.01922 0 548442.7413 79257.05801 1710151.981 1890172.221 845812.3382 327774.3498 1195106.369 1227835.977 218234.771 14047.1204 0 10032.85023 0 3911.612376 51767.22863 3035.214461 3574.213694 917614.0165 24549.05759 4939.613906 25683.82677 389988.6024 252207.6895 70288.51317 11253.74317 1484952.159 14555.15379 34176.6935 122147.2712 25943.81084 18762.31537 0 160159.4584 2730564.872 193603.377 73423.15982 27970.9447 0 19066.81284 56917.71951 3540.02224 7569.291494 0 3201.655876 0 20032.88268 9621.746384 3386.967102 23387.03201 37249.8923 1355181.4 1191093.067 1194879.286 965552.053 1520597.806 1425184.811 199722.5443 0 0 0 349520.3136 0 0 0 0 0 0 0 0 0 325149.8829 0 0 290011.6821 0 431423.5212 0 0 0 0 0 0 0 0 0 907919.5763 0 0 1339706.239 0 0 0 0 0 0 1351437.775 1438469.151 890202.6326 1894953.188 133.0652_44.1 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 133.0652 44.1 3;3;3;3;3 133.8863_30.1 0 0 0 1688577.839 842333.2863 1681335.24 1335675.34 2972350.415 1448053.594 2716116.392 1533482.828 936036.7177 2470422.956 2353559.346 1759337.621 2120011.608 2277885.267 1836516.369 2402682.556 1273108.578 2163765.563 1177678.844 1609149.003 1005851.512 1804435.866 802822.8007 2097615.785 1854787.772 1274428.827 1133110.807 1945856.304 1668080.717 1678415.478 1077340.577 1607621.282 1710666.899 1083099.747 671371.7405 1681235.785 966874.0333 655237.6322 1071693.046 559742.3637 887864.9176 1239365.331 1450151.041 0 0 0 0 1638626.051 3972148.842 1646022.148 1505900.586 2001443.957 1561980.333 1409331.993 1706207.161 1640331.255 1657358.395 1109140.114 1152049.988 747561.5524 1279088.82 1399232.142 1219893.185 1618632.413 1187236.812 1798430.022 1299806.145 1304484.072 1334041.593 1080688.928 917350.3849 1411324.183 1349674.102 1549595.738 1197261.313 1302543.972 1572524.75 1196488.157 1330859.856 1718313.944 1624451.073 1530024.715 1532629.86 1762263.976 1961268.962 1241467.863 1574248.628 1153213.982 1312673.309 1360603.46 1033462.48 0 1652607.412 0 0 0 0 965784.1591 1081253.198 1541559.571 1434755.419 1413627.79 1557470.589 1592777.325 1560340.081 1623288.99 438858.5038 1387969.83 1537691.088 2373744.46 1484983.065 1462897.755 1562097.311 1943920.434 1450371.937 1642288.042 1147346.554 872006.8753 818292.7531 1403617.886 1140817.351 1368286.275 1660160.62 1601349.819 2418701.303 2349896.144 1517032.528 3229130.029 1648780.821 1577709.387 1569872.921 1450569.159 1079443.108 1163908.76 1403524.605 1593154.445 2267350.298 1687912.065 928865.8888 0 0 0 0 2370372.007 1281450.322 977826.9629 745349.0226 1212852.724 984516.1237 1049212.017 1010020.051 1092909.862 1234156.251 1121174.965 1787615.57 867086.3241 1192649.034 2345414.607 1843333.898 2171584.028 1308065.671 1728590.105 1294370.567 1388478.591 1160509.638 1475513.698 1130322.366 1941940.171 1850462.202 1289867.513 964957.8663 2092661.764 3528998.755 1276177.496 1197383.528 884786.1359 1132296.532 851774.8121 1066880.885 1085496.426 2250183.575 1798789.699 1207213.381 1398010.878 1845944.171 2336277.661 2335735.938 0 133.8863_30.1 - - - - - 133.8863 30.1 4 133.9229_190.2 387583.5899 476881.4306 365860.4235 459452.3144 293419.7467 155516.9824 451409.9931 759901.9334 423223.7108 731334.6251 345423.8742 532755.6033 489089.1404 472977.4981 271625.7751 648404.5749 480365.2151 480946.8101 655503.2852 531598.4744 584101.2693 511946.8442 451212.7302 426474.4165 454466.4664 398699.7415 601483.2738 551079.0148 493600.8411 262757.4841 542440.7721 594107.9547 557154.217 499769.7156 557076.2485 415044.1871 568750.577 621945.4452 560889.5392 355818.1978 475488.4678 514519.5274 433893.5412 486718.9548 544367.9427 462732.7748 368840.3059 368512.4527 82059.40975 400463.5427 222419.2562 352946.9003 504210.0039 429660.2251 303762.7728 631358.506 521004.0029 765165.9056 572847.4466 619023.8238 476944.675 404072.5524 652846.0484 713176.2881 566321.0644 645330.7411 448107.4696 585785.7131 257963.8901 490072.4152 571498.7539 348050.5154 537110.7236 328314.7333 446161.8765 470840.2496 144615.295 517583.8857 495107.1276 702371.0542 512710.4584 285899.6422 283340.2937 424395.9356 561674.3081 630459.3775 613426.5022 240376.2519 665949.3779 509670.7417 618575.422 439029.8758 428393.7734 337843.3443 274378.0697 394249.8503 300915.4359 178362.5793 263416.297 450344.2928 321743.5805 298210.803 416743.8389 523628.5934 420026.617 429908.2637 407863.2925 660351.6724 594894.6864 446111.8972 536437.6146 439766.5484 605552.4669 384472.417 660342.1546 454436.9498 670190.9215 484074.9677 680487.458 414036.8881 396752.5509 490370.1316 598790.4977 545402.0908 0 590470.6367 556730.8767 659968.797 572417.0876 696674.6517 701307.2279 649756.1902 441033.282 626264.9451 612825.8018 615828.2372 568641.5467 456745.0179 463861.7417 449699.2451 559873.9161 630563.9654 375001.7665 432264.7861 416858.0526 441877.3385 296570.4819 244676.1326 399385.4542 355127.9887 354912.853 508776.32 504765.2064 559339.6795 543335.8329 606594.7882 514801.8464 516739.3633 373884.5348 637661.5867 650883.3577 735426.919 655326.0386 746739.901 590541.2618 549609.759 591506.3482 441356.1313 743439.6423 441061.2918 797810.2117 486195.2839 390646.9721 514311.7432 643197.4419 532401.9304 665515.1744 496984.8988 445188.6132 269931.6763 556182.6285 535789.237 477977.793 578648.3207 639939.5191 248012.0313 533087.0813 383645.9913 432390.4176 129732.7796 533108.2492 133.9229_190.2 - - - - - 133.9229 190.2 4 134.0241_32.6 213844.5675 200379.1622 0 0 0 129749.9112 173365.5835 0 1065138.561 1678679.465 0 1350026.038 814345.1339 187012.0707 133761.6364 219148.7678 144965.1024 0 1228509.197 1328002.861 0 154044.2397 177230.3417 573328.6861 158573.8762 0 1685169.334 1312164.967 109851.9268 1716852.895 1179837.052 0 125679.1688 1114172.581 136132.8294 0 182049.45 1917762.742 2187989.789 0 0 246283.1156 0 154036.1788 0 0 0 122217.4545 594444.1506 0 0 0 0 0 0 0 1181489.322 0 0 0 0 0 0 212540.8785 187759.5772 134594.7919 0 1108190.051 1814433.22 0 95223.50728 122063.1987 181836.5597 0 0 146788.4661 128566.3772 127098.4401 1029147.109 109388.6617 0 1180663.298 314385.6364 1694926.522 359724.9182 1979413.566 0 1131871.067 0 1461574.842 888410.0237 0 0 620291.3734 87813.87474 0 115560.9731 11377.53022 0 0 0 0 969117.8345 1395596.871 0 0 0 0 405899.9249 1435703.982 608068.432 19393.79334 0 652620.1916 265777.6744 969288.1188 0 0 316249.1253 0 0 0 466965.4341 0 1152787.742 0 0 0 0 1913385.455 1657951.753 974909.246 1839527.006 0 0 1284848.588 1142132.507 1074699.896 0 0 0 0 0 0 10575.43331 0 0 0 0 0 1087830.882 0 0 707953.9031 0 1069914.452 0 0 0 0 0 1212204.634 0 0 0 0 876478.2249 0 0 685333.7719 0 0 0 0 0 949629.7736 0 0 687658.2644 1708991.11 0 0 0 1581015.181 0 0 0 0 0 0 0 134.0241_32.6 C15296 44-Dinitrostilbene M-2H Unique NA 134.0241 32.6 4 134.0366_74.9 0 2760354.782 11189805.59 11509628.52 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 11408559.58 11308210.91 3285347.885 2993947.734 12444115.31 12065378.76 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 11099218.48 11257580.44 2621045.341 2037442.793 10297691.14 11359610.44 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 10117448.03 10131300.38 1916061.232 3405398.964 11137462.59 11365595.23 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 11477652.77 11246489.54 3482663.553 0 134.0366_74.9 C01729;C05680;C08993;C09053;C09269;C09939;C10503;C11118;C15531;C16419;C16976;C18395;C18511;C18796;C19384;C19385;C19977 ()-Medicarpin;3-Hydroxy-9-methoxypterocarpan;N-Dimethyl-2-aminoethylphosphonate;2-Dimethylaminoethylphosphonate;Vignafuran;Alloimperatorin;Imperatorin;Strobopinin;Medicarpin;(-)-Medicarpin;N-Methyl-2-pyrrolidinone;1-Methyl-2-pyrrolidinone;N-Methylpyrrolidone;2-O-Methylisoliquiritigenin;Pinostrobin;Isoimperatorin;Cadusafos;Nitenpyram;(2R)-2-Hydroxy-2-methylbutanenitrile;2-Hydroxy-2-methylbutanenitrile;12-Diamino-4-nitrobenzene;14-Diamino-2-nitrobenzene;Clitidine;Chrytidine M-2H;M-H2O-H;M-2H;M-2H;M-2H;M-2H;M-2H;M+Cl;M-2H;M-2H;M-2H;M-2H;M-2H;M+Cl;M-H2O-H;M-H2O-H;M-2H Multiple NA;NA;InChIKey=YCDZKMJZSGRQML-UHFFFAOYSA-N;NA;InChIKey=OLOOJGVNMBJLLR-UHFFFAOYSA-N;NA;NA;InChIKey=HNJBEVLQSNELDL-UHFFFAOYSA-N;InChIKey=PACBGANPVNHGNP-RUDMXATFSA-N;NA;NA;NA;NA;InChIKey=VMEHOTODTPXCKT-MLHKIVSYNA-N;NA;NA;NA 134.0366 74.9 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 134.0464_294.4 2211978.178 884818.3605 609283.0433 523521.2307 716222.9777 774109.1174 344660.3624 429792.8093 468534.0738 350477.2605 457970.83 460739.0057 256217.0051 97707.53507 362691.0828 354001.306 600179.3309 627808.3062 286923.3886 416679.9754 329761.5531 354826.5952 391912.1177 551311.42 733168.229 636845.4676 360646.3619 413564.1283 663410.7749 594978.6029 736861.2335 286230.3407 284470.7562 475996.9607 413800.4989 393789.3137 431416.997 376895.6968 863649.9917 460111.3613 470565.5992 303654.0704 712815.1095 557347.4773 727341.5777 382900.1997 314287.8812 477633.7701 382566.2975 350054.6987 347395.5609 481084.6324 364162.1963 574014.1609 316267.3824 242436.7802 350823.6609 721834.9969 407995.3127 342627.0857 742162.0634 353483.9362 573234.9611 338101.6602 622869.4191 363130.0883 550831.5452 378664.0334 544461.8238 553583.9594 286227.8085 424566.295 389846.2139 501898.5566 471209.0808 136315.077 704390.4009 731925.9186 948438.0508 574761.131 479724.9193 300333.031 916794.1974 896770.8482 578185.4392 236777.6284 335235.4941 1046031.403 394209.3536 390127.1809 374033.577 346286.8601 254933.5524 465689.8437 735465.8744 575777.6929 1570614.107 603295.9011 354735.3567 735411.1974 367882.3219 418638.5293 246757.4339 192902.0332 816227.2297 803104.0141 618655.9811 893413.254 1079273.038 234040.6539 615997.9907 298573.067 478471.2256 346430.116 636556.7729 283920.3317 422501.8704 594519.8317 731523.862 254691.2513 307658.1253 560548.1874 487515.1507 182616.521 456617.7259 393985.7661 325592.9499 509425.2086 680162.6532 363816.9872 510380.8218 642612.4175 545540.9228 1194288.417 605169.1771 817401.2407 986178.0012 400204.4745 557828.742 359632.4152 358763.4756 413761.5478 559198.3807 456032.8015 774399.1376 539682.4418 717091.1675 1238517.771 452366.118 562314.2617 773161.5209 484147.8968 561019.3644 800713.9507 1148740.169 442673.5355 255710.4794 516162.3677 179280.7049 399059.1859 290435.1478 402226.9786 635247.8134 1684955.214 309707.3744 194511.1642 476332.1041 316283.1162 473274.978 469302.0123 359998.3964 455480.6869 409839.9365 179264.8027 546523.3293 1190461.826 662430.5971 475048.5655 448974.0711 98489.17093 203983.7116 406638.3921 188759.743 212698.4681 264297.6934 517927.8418 587884.1031 458324.593 404332.2416 901517.9772 368098.8069 134.0464_294.4 C00147 Adenine;6-Aminopurine M-H Unique InChIKey=GFFGJBXGBJISGV-UHFFFAOYSA-N 134.0464 294.4 1 134.0465_25.1 275757.5357 163414.5758 91111.75334 36992.85761 1949052.327 1974856.614 241113.8011 2009831.225 309326.6635 442362.017 655315.1747 3078880.233 1232047.762 263215.0163 1086907.224 391574.699 3231876.49 3722612.344 612204.4142 1117231.759 1212273.81 0 2549199.991 570028.0459 1507621.895 1813451.197 1390764.993 1557548.637 798742.7211 1654842.651 935185.5091 1487498.149 300072.5076 1868360.005 0 1830774.734 1762820.415 106203.1717 207309.8697 371696.5139 276742.932 724239.1248 793656.7931 879940.2608 1659465.648 2105789.122 0 0 0 262182.9746 541151.4855 233962.9584 2904717.895 2768897.93 229697.0326 464755.3725 250905.736 467566.1362 284081.55 458968.4809 241294.5308 465218.1358 342991.79 404110.7314 490708.1476 350943.3713 874116.3138 560570.4528 400659.4486 1757721.63 464511.3856 781728.5876 2986859.451 3345897.98 1686675.283 717178.4464 2204621.948 600925.294 431351.8089 362287.0547 2192902.029 547992.9475 1966607.35 2040678.964 1841636.471 429390.5128 1685122.483 1407247.427 1117561.01 727246.0055 396268.1111 519852.4086 3046285.44 2713151.401 165222.7367 96571.82031 131199.1643 416584.4817 314377.1143 335508.22 1937611.684 1920516.647 1184234.935 424317.4612 1092824.585 424463.9549 795650.3564 960842.7442 1578253.557 623400.1654 526476.9644 365558.2753 1249880.289 634526.1894 691463.8742 783471.8021 659029.7918 486131.0158 756989.0849 1150066.619 1725786.449 2686259.057 401412.2352 1194326.317 564338.0808 771640.6262 978804.4136 676031.5168 1868081.104 1404338.27 580020.6377 1368845.226 6328823.353 679871.0527 1193444.696 851889.4164 721007.0034 1305718.788 475216.7549 1720535.4 1766980.175 1745595.727 322043.8574 327354.3733 327362.5925 219367.7143 213907.6855 202743.6837 2390643.68 2591835.583 2027495.762 905409.5309 274077.554 595876.759 808654.9846 342458.4393 417861.9798 335437.0059 4046709.902 1597953.127 1557326.065 363563.0575 747601.7863 873281.8201 515406.5952 2242268.301 1657011.197 2266354.819 2493435.331 631691.323 333422.737 520481.3635 990457.2083 478814.5869 595820.9655 573261.6427 318490.8388 1990199.615 1103132.868 1163357.716 269853.5352 712324.795 355251.0422 805452.7613 578693.164 3198619.625 2255558.159 204287.5764 151625.8076 205583.8598 193342.6762 134.0465_25.1 C00147;C00147;C00147 Adenine;6-Aminopurine;2-Hydroxymethylserine;4-Hydroxy-L-threonine;Hydroxythreonine M-H;M-H;M-H Multiple InChIKey=GFFGJBXGBJISGV-UHFFFAOYSA-N;InChIKey=GFFGJBXGBJISGV-UHFFFAOYSA-N;InChIKey=GFFGJBXGBJISGV-UHFFFAOYSA-N 134.0465 25.1 1;1;1 134.0604_34.3 1262132.85 3182318.628 2597978.426 2331586.423 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 721747.4179 0 0 0 0 0 0 0 0 0 0 0 0 0 1941371.456 2354779.688 4555021.539 3677232.061 2938632.72 3026143.277 0 0 0 0 664576.7761 0 0 0 0 145412.0856 746940.0171 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1900042.513 2429280.168 3041086.885 4407123.328 2448687.121 2303961.346 0 0 0 0 0 0 0 0 0 726921.2789 971407.8541 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1614339.006 1862854.499 3539521.129 3872840.882 2325507.768 2293475.937 0 0 0 0 1104223.442 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 1668744.864 1678807.428 3917612.217 1294119.603 134.0604_34.3 C00671 (S)-3-Methyl-2-oxopentanoic acid;(S)-3-Methyl-2-oxopentanoate;(3S)-3-Methyl-2-oxopentanoic acid;(3S)-3-Methyl-2-oxopentanoate M_[+4] Unique NA 134.0604 34.3 1 134.865_178.2 404133.3978 417574.4906 495236.834 323790.4545 811059.4833 605407.8012 654830.1646 404946.6072 363345.3881 585184.5082 646599.8761 597090.3226 364707.4151 461847.5625 426753.7115 0 510942.0461 270961.7539 403652.5828 376877.3391 371191.0811 232823.5878 771349.0748 280332.285 313672.4592 280457.5678 263491.3449 126761.8393 216362.0232 155499.9877 209850.8458 0 346508.1163 247638.2765 330416.0512 338085.671 338253.2791 266463.9892 133596.805 334175.381 193233.6653 161775.2723 293901.7644 217983.7862 92629.3362 281927.6652 183499.4191 192535.8628 238162.4965 305752.1198 246621.8755 197546.7139 413905.8294 314749.0347 362643.3702 468803.4024 313598.7127 347632.8319 416391.424 225078.9851 0 433517.6558 268284.0526 1352665.246 561316.2646 273547.5986 304095.5918 187687.499 244393.4777 203578.4792 225848.9703 238338.5936 178795.4215 212908.5299 318895.8131 234404.8616 276050.8534 265842.9296 279856.7898 220273.4807 390712.8329 239819.8038 217272.8501 356344.133 301260.6461 282231.9278 236118.8655 461520.6519 257086.6751 185049.0632 338516.9513 491904.8868 522646.1791 422712.8168 368240.0521 175748.5532 296754.4021 197133.6686 268699.2226 201276.9211 354815.6963 168486.3507 634216.503 509701.372 560348.1247 445276.4963 478954.6841 267459.6347 356768.5646 369915.9976 522871.879 198432.0403 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65862240.04 66222240.63 42786307.71 41189041.48 44453477.19 49484587.03 47817815.27 48381112.77 50314429.99 46246620.26 57845175.7 62351887.02 60549166.55 43922534.89 45039866.16 42699740.33 61503118.09 22701261.16 41133936.8 43532013.78 58026310.75 59146172.87 65212579.82 43848672.66 46986335.41 62602026.1 42382888.76 63709922.55 54779498.35 74857510.39 44671352.59 25318176.29 59912894.59 58840438.71 66033243.04 62409544.51 57534260.95 59573640.84 63543056.43 65745470.65 63613629.11 68882098.95 62620958.7 66336721.47 66688505.66 67385115.41 63258338.29 66042786.85 66089904.99 65633894.21 53253248.51 53150162.89 51495783.24 49811952.49 43133802.07 42664373.64 74973451.45 73350379.65 62741001.83 74574219.8 73736716.81 77365575.47 69397803.07 66908084.71 67910019.86 64138609.37 76123317.26 73656409.49 68122185.16 62247363.27 66214713.86 68031595.78 67945935.7 69276006.4 73221273.94 84232126.95 87399750.67 29686792.46 28158789.32 35595186.52 47871892.4 36704383.1 33739305.85 33460822.68 39480827.34 46621797.89 34902963.51 42866928.38 44657050.13 47023330.1 43447212.59 43887517.44 46410857.18 52862388.92 54167540.23 35665450.55 33379971.53 34731450.13 48885431.18 134.9724_109.7 - - - - - 134.9724 109.7 4 135.0006_22.1 0 688325.5298 0 0 4965032.151 3950005.16 2681264.703 3609518.428 3090950.484 695226.0199 1369506.28 5963732.675 4658903.34 1570890.656 2877220.011 776110.5041 755050.8779 283201.1731 246105.3773 77337.76228 1848525.595 704837.3341 5190695.691 5847893.911 6011377.143 3822459.939 4537189.397 4714217.938 845188.984 4090303.944 3318670.213 4083536.854 2231437.951 1681858.068 322858.6256 3012489.774 6352146.441 2846938.296 715243.1761 4025009.519 3617358.904 2436248.689 493037.2233 854843.5798 3125216.586 3393540.4 0 0 433944.4439 0 0 0 3414401.34 3135939.915 3174514.807 59826.62427 130825.9868 238646.0542 196071.4862 7469622.75 0 3230550.824 907188.3947 4233378.51 2495713.63 2892365.57 346787.3159 918855.8209 4963767.792 4430836.897 2510190.699 6187715.295 1789999.963 2569261.373 3011948.883 920561.9187 3897284.069 3237600.231 2652250.433 3553859.939 3998504.043 4048152.78 594871.6594 5684819.113 0 3187925.655 4016725.268 2031860.674 2527557.798 4376174.659 3149228.745 2861763.832 3486400.891 4258472.574 0 0 0 725555.7859 686354.1358 686037.5983 2638950.118 3103928.228 1532830.895 1211778.238 3615627.816 814209.67 2825601.246 995528.6559 2805961.611 12644843.07 2559762.906 1486472.195 2935623.335 1162540.699 4027031.273 1189478.587 3142607.453 2617059.488 1024037.671 2488425.272 2474948.208 2818029.12 1505288.833 2186652.774 2845128.029 1403120.176 2622047.293 1084074.642 2114135.97 2849688.37 2147809.775 1590246.386 5518606.139 2252163.366 5189076.334 2481385.754 2835788.798 2092314.428 1355555.606 3473680.31 2587546.637 3033339.274 689966.5163 704390.4401 872994.8044 192532.9787 82337.76004 91052.1729 3171413.974 4082822.563 3237221.212 806968.3705 368558.692 4925664.625 4646601.857 3713705.21 5906966.333 695523.1137 3172170.78 5729818.008 4173149.929 2644032.107 1604797.433 2676218.166 1691375.168 5407686.582 1001704.925 3761430.502 3146977.183 1623237.917 1769009.317 727680.586 449700.2152 1886345.257 1940296.998 5276167.555 1959593.129 1264121.353 1558809.839 1836538.507 1440313.253 7157688.558 1584586.061 2156199.411 4476927.113 3189667.437 2341168.711 0 232035.1516 111941.8599 24483.28373 135.0006_22.1 C06647;C07190 4-Chloroacetophenone;p-Chloroacetophenone;Thiamazole;Methimazole M-H2O-H;M+Na-2H Multiple NA;InChIKey=PMRYVIKBURPHAH-UHFFFAOYSA-N 135.0006 22.1 4;4 135.0011_130.7 493404.7302 288833.3914 125716.4829 88165.42704 480185.3919 480356.9338 296263.8091 407141.4294 463358.7216 414904.6738 404701.9973 507267.0855 594009.9962 313745.5219 281453.9058 360528.0087 392317.0247 435366.2642 412480.8042 319817.0446 355775.4134 434352.2216 540327.9875 588318.8721 547411.077 549664.8194 492828.2079 530781.7683 420890.6024 0 465920.5321 240285.9682 507388.7564 388066.3221 344014.7119 611042.8705 585500.8098 477815.2839 248551.1053 446202.7615 414718.6304 291224.7211 201822.7338 364833.8876 461827.5773 359872.6125 108302.3258 51355.36151 178425.8313 291222.9263 246186.691 225378.7139 375194.8178 341090.6095 388246.9244 396261.8207 459522.4338 396972.0014 529148.0414 701710.8524 431973.764 527749.2391 435742.7943 680001.5164 387445.1177 647579.5486 504493.0408 384926.5126 0 0 345845.6497 0 245857.4398 413208.8245 0 0 0 0 0 0 0 0 0 0 305310.1846 0 231686.6402 294899.3795 423450.0105 0 187939.1927 0 122977.9504 253857.9106 247153.3611 249530.8812 134888.3781 264277.9312 252142.8158 155154.6836 345781.118 457212.0055 385486.4734 392264.6011 390530.2125 480955.3808 269347.5149 165258.665 468007.2512 927964.3088 475418.1038 316268.176 452857.6625 337242.7572 372503.1579 147543.6135 352469.8796 330743.6263 330279.6695 253642.1122 361631.6239 259029.6152 311126.3521 348361.8385 416886.3804 446155.5116 536169.0351 240162.145 436836.2088 394070.6072 333162.1175 469266.162 662603.7853 472831.7786 618048.9921 409350.0416 408212.8805 368136.9825 305075.6089 411940.7262 308343.2344 518960.9108 221192.2307 220496.9183 332008.7647 180310.2904 136612.7709 210841.4238 390796.1387 377112.4073 485259.0953 532275.8065 441311.8959 347719.6452 596354.3343 467807.5946 564223.909 467728.5998 465277.2928 625093.6261 630888.8109 519132.3431 139289.0721 151559.0083 478087.4969 520735.8668 334666.1089 251577.6967 537674.254 271852.9084 423902.7139 287820.4355 359731.4377 360531.9653 267870.0193 484909.6139 461168.1531 183539.9077 462827.3963 230938.8973 466612.7984 528696.7078 444820.8162 326453.8247 383538.845 146391.1974 357245.2178 192487.1256 278627.4169 316053.667 282601.1369 135.0011_130.7 C06647;C07190 4-Chloroacetophenone;p-Chloroacetophenone;Thiamazole;Methimazole M-H2O-H;M+Na-2H Multiple NA;InChIKey=PMRYVIKBURPHAH-UHFFFAOYSA-N 135.0011 130.7 4;4 135.0193_20.1 0 0 0 0 2357638.182 527044.2608 497709.9962 117686.6029 3137609.794 1600573.292 714194.4401 537650.0642 353398.5235 89972.15011 113837.9257 578745.1332 1101687.157 70257.19203 914191.22 542063.2494 153285.6071 133854.2287 586292.1465 759222.2393 636954.4196 410382.5438 169345.051 314912.0171 1128602.178 705648.07 1874684.351 940229.3837 1087379.836 1967873.645 410212.449 413239.5535 777150.7377 325095.699 259372.5433 956207.426 264528.9487 862837.9615 2356639.356 146411.0185 383714.6449 465079.8958 0 0 0 0 0 0 1080902.29 0 337444.6413 0 0 0 0 1045985.614 0 0 0 2003350.151 0 0 0 1322739.658 779752.3089 1677040.98 0 1134735.969 0 0 2061667.133 0 0 2521849.301 0 0 1497116.315 0 77447.10903 206978.4019 0 527805.1843 2074081.447 0 0 639572.4929 1011426.141 741931.6244 1683427.726 105749.1003 0 0 0 0 0 0 100243.8393 85480.09721 143735.3716 206240.7395 2584361.831 79228.14574 231489.5186 1212735.941 118989.9976 1379585.731 1219085.172 353758.6278 489013.2684 759929.4701 730278.0023 107068.6585 149597.4106 432392.5109 1786723.963 1148772.495 440065.187 0 93117.80362 158801.7608 2014091.091 155690.4088 537831.9618 614489.1016 333605.2559 340031.4202 1449422.502 542527.1246 1908561.355 637341.6596 2354362.436 429353.6415 552127.9043 855167.9336 205170.03 660192.3101 816166.5143 1820524.112 0 0 0 0 0 0 772702.9433 0 1142437.548 0 388333.6885 1359863.549 227825.6461 406323.1786 1068768.099 103101.0294 678111.069 197687.1294 516980.5622 285030.7774 181540.3956 1349095.724 442797.9747 1856506.208 560191.216 265093.8245 0 333272.7295 190419.2707 902437.6861 0 213193.3062 222069.4866 337810.9068 259969.3681 116041.8984 0 1044223.293 2270418.462 425574.9203 3335026.188 1398026.737 399203.5257 2450461.954 255681.4085 0 0 0 0 135.0193_20.1 C03277;C03762;C15077;C19321;C19322;C19323 Imidazol-5-yl-pyruvate;3-(Imidazol-5-yl)pyruvate;Imidazole pyruvate;Imidazole pyruvic acid;3-Imidazole-2-oxopropanoate;1-Phenyl-3-(phenylsulfonyl)-2-propen-1-one;3-(Phenylsulfonyl)acrylophenone;2-Amino-4-nitrophenol;2-Amino-5-nitrophenol;4-Amino-2-nitrophenol M-H2O-H;M-H2O-H;M-2H;M-H2O-H;M-H2O-H;M-H2O-H Multiple NA;NA;NA;NA;NA;NA 135.0193 20.1 4;4;4;4;4;4 135.0292_28.5 2210898.983 26700817.54 31635985.66 31329850.09 416838631.1 344450064 115666875.7 157316334.7 219384100.4 135151610.9 193738595.4 362703673.3 409192728.7 136818407.5 177451384.2 146474432.6 149699675 105633384.2 103064070.6 72951076.01 190879387.7 149621652.4 240206621.3 290527900.3 343166077.8 339661585.4 180362558.6 263796216.4 161829093 224497996.1 165214058.1 195692474.4 218712793 174650179.6 89327778.85 359318693.9 320374929.1 252843445.9 96401346.49 229471104.9 207903111 280362843.3 92091503.82 155557284.7 319960549.6 366317460.6 29991295.35 32092519.41 40218402.17 47814532.24 51681129.46 50511649.88 194013091.7 177295090.4 171840385.8 107334813.9 123979328.3 111827237.2 112381906.3 427864575.4 90189985.93 174095788.9 149293300.4 209975047.9 177332300.4 161462996.7 78040228.77 135076501.3 318963448.9 430780550.3 137986044.6 526697920.8 154406392.7 140846623.7 255724268.8 158196451 202016940.7 168551524.4 149824526.9 200602302 226126997.2 222326511.5 193228233.8 360006590 97816453.56 468857945.9 214210831.5 132385488.3 146997301.2 235639501.8 167803788.4 225555614.8 277644485.5 279188869.9 40004211.08 46080567.4 48741914.4 71369400.58 68146078.38 69716730.75 169827976.4 166638335.7 183550145.8 154352894.7 274032754.8 94824103 194000839 143668280.9 168749744.8 793491914.4 322308267.9 106408591 208327555 137727633.8 202898753.2 133922212.2 189100290.3 185582637.7 128511871.2 177313079 163633686.3 170430118.3 147884013.5 171786213.9 288276925.8 191762778.2 177364041.4 131297033 259612762.5 289974271.2 203827041.5 163982329.3 302568229.3 157722102.4 357624746.8 168877257.5 172300642.5 155190392.3 170386767.9 187455854.1 237442179.3 243526363.4 61163769.29 62999189.36 71822977.2 14953105.04 18550555.77 21800742.95 188068338.6 169683354.1 163144735.2 94931616.51 100101145.2 197324516.7 239495467.1 201057965 261646646.4 96473662.6 185068208.5 294188583.7 426429320 351868695.4 193993453.3 167179576 131537477.8 295825171.7 143043195.1 142719621.4 133719671.1 242120798.3 248854234.1 102345295.7 105207245.6 237459056.8 232967460.8 371493401.1 284809732.6 171730832.6 213236122.6 276443415.9 188696875.8 366474402 209256167.6 249697730.7 375570649.6 298699016.4 285458056.1 14385207.71 19667680.45 18504708.41 9279734.53 135.0292_28.5 C01620 Threonate;L-Threonate;(2R3S)-234-Trihydroxybutanoic acid M-H Unique InChIKey=JPIJQSOTBSSVTP-GBXIJSLDSA-N 135.0292 28.5 2 135.0391_20 0 0 0 0 469739.7013 668456.6319 421258.2443 115440.8965 981640.4866 759942.2216 165158.0153 317269.0058 959198.7096 395301.2917 142819.9523 130078.2492 620273.5055 418249.4375 68745.03014 13692.98049 491697.3165 1493657.676 908816.6004 283303.7391 588040.6302 498230.3281 880462.8762 193144.7137 2636804.637 249054.4179 130534.8352 119682.3147 4346433.694 1409754.684 505854.9001 1304053.431 276682.6316 2424613.416 564511.4414 200125.5261 161922.6237 362176.2312 95815.99413 140118.5053 2961644.492 1427955.165 0 0 0 0 0 0 855047.4394 269422.3689 473198.1414 0 984500.2331 564501.3074 30074.29443 1397262.054 0 801657.0319 465453.9912 527254.6905 0 82359.98884 28783.43365 0 561683.7311 929321.5566 1671563.629 439903.9086 0 0 2690063.095 108521.0958 305576.9531 641798.7608 639572.5966 82936.18446 1565027.291 75268.79268 805313.3718 1445604.663 0 1997631.849 331737.0456 617393.1231 453611.5482 144037.9423 591869.0775 283328.4984 3036828.031 758218.5101 0 0 0 0 0 0 0 1406434.13 68772.77415 695126.354 1528075.84 0 657547.4674 0 24287.07612 1458690.885 1083782.09 1205639.862 1267701.14 867673.0701 124211.1162 1572924.906 82920.56732 0 423781.1145 2954288.148 964948.0487 0 528723.7351 590441.4249 253097.5761 2738216.803 1342842.525 10620.19414 288806.3152 308032.5909 834438.3958 861323.8368 1048975.271 0 2341436.249 1323513.399 1827614.569 0 0 1107612.529 255742.6818 375046.7084 0 0 0 0 0 0 1489842.519 1386337.546 263549.5192 0 1713447.246 132810.7125 124063.1666 176202.6313 272735.6615 62306.24669 414993.5639 1553914.342 661112.3831 500969.8773 1021369.527 2115175.352 1142681.518 181255.5163 78477.63198 1140218.094 59541.66373 1326385.681 390205.42 34005.84742 0 367288.199 2130588.614 1893846.576 1153420.323 144181.6037 331589.9277 252164.3775 1087018.397 326157.6647 161950.3036 189349.1258 544566.0523 2358101.442 280184.5184 0 0 0 0 135.0391_20 - - - - - 135.0391 20 4 135.0444_283.5 2806306.8 3451148.022 5625176.802 5265125.509 3757508.84 2369876.872 3405532.113 2431535.789 1650655.487 3238629.057 3148400.265 1800221.752 2707265.453 2923953.001 3629793.39 3169171.71 3473120.663 3290711.17 1538604.847 2715799.164 1572745.105 3219331.965 2473723.541 3177132.573 3033818.912 3407694.372 2386898.812 2778108.356 3431631.645 2951820.08 3207737.467 3008633.067 2440833.75 2162477.538 3106319.99 3274546.337 2621609.432 2103140.335 2411286.567 2104313.646 3247680.93 3856196.894 3814540.841 2077608.237 2828353.348 2324204.923 3072083.625 3411722.721 4768854.564 4319452.671 4519097.563 5177310.772 3444891.497 5484122.098 2931680.859 1282028.922 2773870.036 3620766.082 3069243.921 4156053.282 3976723.204 3413227.17 4022842.717 3282338.189 2266640.167 3062596.091 2388231.106 2301453.499 2612747.951 1721630.778 2858176.769 2714436.837 2809105.618 3060091.374 2164920.917 2668457.758 2696133.008 2749915.331 2904039.136 2759574.262 2646791.744 2414079.136 2731172.805 2333630.535 2434071.965 2249697.027 2127446.619 2354815.47 1880590.057 2297045.335 2432343.112 2271005.632 2280765.143 2439396.744 5088337.464 3914407.002 4313315.97 3510103.285 6127781.577 1776839.504 2463446.474 4785457.56 3006474.183 2407384.823 2677557.832 4110538.881 2126313.034 2845727.591 2879581.979 3851517.041 4000725.304 3394152.988 3314850.016 3582071.793 3200238.114 3021767.466 2834165.74 2646631.644 2615618.221 2648511.572 3230565.431 2674640.905 2750042.879 1841686.24 1892203.671 2720553.101 2657453.482 3255905.254 3263487.206 3218901.154 2577829.021 2881767.224 2536570.334 2558641.601 2578547.961 2822430.402 2769862.006 2925303.535 2624498.382 2911720.614 3127605.064 3597524.596 4752950.389 4272665.524 2454697.653 2743564.885 3530337.089 3127409.927 2709327.678 3948950.161 3180460.491 3253123.997 2958400.093 2256825.168 3056676.783 3191090.708 3175150.849 2477098.756 3106852.437 1637611.411 2099642.284 2167862.043 2688270.403 2758338.696 2937577.72 2769001.715 2978496.949 2840459.671 2664039.123 3391722.784 3302204.851 2810612.6 3314542.872 2426965.426 2294590.144 2778295.88 1870676.953 2465866.822 6162459.806 2904228.981 2709891.656 2398185.645 3160135.787 3122645.922 2929736.352 3246203.546 2759486.402 1523622.358 5061260.109 3393240.832 3879376.715 135.0444_283.5 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 135.0444 283.5 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 135.0444_46.3 890355.9465 895119.1987 1648304.97 1624841.809 656372.303 670705.0249 879373.2041 927957.0684 699963.2582 504618.4452 707542.8052 1049430.906 1064657.828 2450282.89 877342.7152 1565853.379 543339.4984 519281.1488 448070.0916 2332502.536 1429542.36 2495830.617 2275415.481 567421.4026 666643.1747 2337256.628 677900.72 927011.179 3415544.18 823576.6331 771282.4919 394275.4387 727512.6966 921540.8543 337153.0522 1618072.495 2305427.024 3825480.267 2130164.64 1424339.423 440007.0222 667093.5463 2319848.511 3421865.958 1352523.581 2248329.718 1589366.921 1698165.578 1613513.818 1180099.389 2793321.336 2404571.946 1309542.01 1383151.49 1469563.548 719462.7426 1398128.601 1321620.563 990701.5356 505779.7247 1275113.536 1240710.511 1198991.727 3448105.906 1058055.025 2597198.354 900469.0633 2816904.23 758255.88 1591337.429 3420209.653 1003512.321 1204890.221 864835.1152 1861534.925 951371.5371 1205267.419 2019794.015 430670.8913 446315.3839 1792636.933 373048.2139 554869.2663 485044.4921 897299.2024 416871.3454 727965.916 366224.5784 1283556.785 282677.8323 382359.5519 110999.6779 710423.1187 2908599.115 2327520.89 2481533.935 2083710.034 2069281.742 2061211.123 1636666.328 2199702.615 879212.4716 2922280.315 498090.7983 765898.1222 874238.3177 813914.9497 1555352.425 1815309.885 5708941.367 2830893.457 1033514.068 269178.1518 1195815.776 1307336.374 924487.6809 788204.1725 462189.7624 629237.3134 1089506.875 699470.168 1199598.013 458398.7117 1437089.102 1399713.699 849758.6981 1217169.132 2734755.719 680520.3705 2093981.279 718522.3695 251079.9033 852052.7181 1038782.424 1434172.264 879951.544 1512796.8 261961.5996 2406085.517 771882.0478 921765.1584 980438.519 1191887.487 2340020.594 1221670.296 2825590.94 2912984.879 3093388.62 1612612.678 808583.0484 1622292.792 800123.3745 777979.4391 2039306.448 804545.7834 3728374.721 875437.4088 927026.4552 3588338.417 1248204.591 994897.0314 593685.0085 174726.9276 1337873.209 698855.6691 779689.8952 889299.5234 761778.2499 1683481.612 2414653.42 1093441.745 964576.1473 2346685.332 679565.3558 0 1219728.166 635117.4173 747001.1118 2543763.719 1723190.686 696605.521 583521.6247 84217.4938 3890320.072 0 767523.5177 680918.8791 2454093.875 2516901.771 2587091.796 1058047.142 135.0444_46.3 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 135.0444 46.3 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 135.0578_22.6 0 965460.5076 0 0 4009220.195 3645970.952 2321509.061 3426666.679 2981412.973 473764.1738 1006629.155 6176703.422 5113431.123 1163647.018 2471203.19 636420.0928 591993.1053 62565.47345 155027.0391 0 927188.1985 663733.3411 4869592.62 6624622.97 5150660.783 4748794.125 3774635.946 4907037.153 643169.5008 3907554.428 3398372.151 4042343.335 1272002.577 1122243.89 160769.0252 4515440.46 5930264.431 2740588.447 0 4343021.475 2907044.195 1858072.187 196998.2763 814360.4512 3011713.1 3188000.458 0 0 506184.9875 0 0 0 3481183.098 3463836.527 2895909.948 70746.84066 180086.2831 139033.1657 226173.6811 5853328.955 0 3031550.895 525170.0574 4360133.364 3386068.425 2975406.153 0 239959.2393 5282824.945 8137255.373 2736074.169 5609887.383 970905.7926 2671035.133 3880517.362 470838.245 3609565.139 3194045.779 2215504.249 3360157.408 3975174.245 3552673.247 680403.056 6174472.381 59858.0444 3751510.154 3979201.109 2068462.735 2656613.718 3824519.491 2013742.538 2668201.116 3306959.553 2915015.116 0 0 0 865174.869 855279.1538 1078224.399 3519756.214 3206508.333 1585500.416 1344438.021 4298261.076 986020.5687 2058650.018 1196148.841 1317494.067 14821332.15 4148934.238 1041069.834 1738502.529 1315927.73 3564991.443 1091617.323 2509386.07 1435816.923 1203018.247 1455588.656 2882034.768 2896077.707 1326103.411 1510390.26 2613828.556 1524586.576 3308659.354 1241907.234 2222665.345 2494191.227 1640434.124 1378187.297 5179382.344 1852594.381 5691483.964 2034982.663 1338315.016 1133432.294 1531032.881 2765692.421 1977173.134 2555303.092 831155.6067 825658.4541 886528.9604 0 0 1647623.411 4565277.843 4548592.114 1024160.007 0 1208010.563 5212988.065 2970171.518 2335370.556 5819956.615 575019.4049 1332444.564 4876436.496 5670578.917 3005891.954 1675146.318 1287458.651 888733.3733 3684806.818 863325.8399 3927466.725 2803079.781 1740655.149 1950154.995 402971.0871 849161.6924 1867586.555 1784497.495 5929018.246 2062665.879 1803075.675 1805358.029 3160489.354 1527572.802 6969192.803 1457432.357 2219401.985 4884809.159 3197880.162 2385120.768 0 0 0 0 135.0578_22.6 C00854;C02373;C02893;C07894;C08492;C09240;C19263 Cyclohexanol;Hexalin;Hexahydrophenol;Cyclohexan-1-ol;4-Methylpentanal;Isocaproaldehyde;Isohexanal;Unsaturated alcohol;Procaine hydrochloride;3-Hexenol;Leaf alcohol;3-Hexen-1-ol;(3Z)-3-Hexen-1-ol;cis-3-Hexen-1-ol;(3Z)-Hex-3-en-1-ol;Sempervirine;Methyl isobutyl ketone M+Cl;M+Cl;M+Cl;M-2H;M+Cl;M-2H;M+Cl Multiple InChIKey=ZSIAUFGUXNUGDI-UHFFFAOYSA-N;InChIKey=JGEGJYXHCFUMJF-UHFFFAOYSA-N;NA;NA;InChIKey=UFLHIIWVXFIJGU-ARJAWSKDSA-N;NA;InChIKey=NTIZESTWPVYFNL-UHFFFAOYSA-N 135.0578 22.6 4;4;4;4;4;4;4 135.209_218.9 338790.3771 1431442.83 1647816.928 1772185.717 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 0 0 0 1924733.07 2055408.887 2024448.756 1761282.477 2200592.33 2084573.435 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 871698.8523 1185656.513 769176.5649 1101824.161 1154763.917 1161910.856 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2755610.45 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2330395.857 2624890.707 495991.4697 939075.0823 1095976.203 1016543.36 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 2031817.821 2428888.651 1047998.427 0 135.209_218.9 - - - - - 135.209 218.9 4 135.8941_150.5 16027867.01 10499197.07 10540316.43 4587454.438 11956806.46 14210563.48 9309944.155 10194363.27 13980426.05 10644451.4 15318698.96 8973359.875 12252828.03 11206829.53 12898005.27 8387889.9 10139991.27 11055061.08 4062050.986 6892384.679 6834572.252 6520886.683 4607051.812 4661928.161 11949300.65 5400581.579 5095837.841 6563129.088 8469653.283 7791138.939 4623158.714 6603669.287 7314448.473 6535469.006 8508155.04 6190561.834 8579412.486 11715508.64 13642841.06 8708475.354 9667213.078 10480473.81 11234059.3 9155010.972 20479156.73 14718847.31 3348833.074 2548324.116 3625002.084 4081513.649 3124549.148 5727963.704 5320780.602 5418076.423 8774764.973 12735800.84 11263610.68 11226539.65 7980698.383 16008077.64 5758434.796 8319233.71 11880211.66 3467003.645 12004670.72 4324680.159 4997981.364 8769091.555 8609978.246 9257833.178 5391502.074 5082914.415 7937284.116 4341938.938 7989120.767 9963350.629 6219553.704 6277773.896 8648368.3 9207007.31 5038871.25 9988972.387 8925478.934 14632262.84 10077390.9 14639766.58 14104528.94 13786000.75 18359519.3 8903866.665 8480611.962 12678534.15 17349082.4 16683490.12 6661764.453 8431734.314 6305299.624 1431380.754 3889284.427 4222063.635 1667497.744 4288514.557 7052356.331 14738705.05 9807108.677 4885919.374 5663898.801 10390629.64 6247205.222 10176363.54 9191665.118 11826889.65 14738846.81 5433755.548 9494542.943 10911883.31 9675114.543 10329831.6 10036580.93 11319052.16 10677336.69 7300576.639 9270155.187 14085672.61 10079971.83 11570699.44 6046267.175 10909313.7 14039355.26 16746336.05 16304513.55 10934439.27 16243369.05 6005531.82 16161327.23 10330386.02 10866089.19 11386136.86 16467419.39 5598199.607 8641593.735 12566078.31 6454630.244 6745183.775 8330317.46 9496197.66 4172441.63 3351054.628 5236492.351 4166493.856 6876219.934 4497376.139 9129198.328 8646866.466 15274875.23 11310904.76 15668366.3 10354115.94 10426165.15 14750909.3 17988359.2 20932053.12 16318269.1 20683594.87 18422601.67 9462741.43 5863545.212 1806902.816 8280043.667 10366480.47 5185170.042 6578606.858 6152675.03 5825388.327 11417785.14 8280098.423 9807659.543 7965344.962 8802087.803 9423180.801 9972842.906 9589336.97 11479377.04 12397806.13 9263923.169 7347567.543 10167431.98 3567599.411 6705885.603 7596962.153 11760867.69 135.8941_150.5 - - - - - 135.8941 150.5 4 135.8941_26.5 12752287.88 3343443.243 4042436.093 4537027.1 8266877.35 7886366.175 14370441.25 13593084.63 11197003.68 8397514.64 9119440.72 8193495.762 16360300.38 11650893.37 13904552.25 9861022.897 11782831.51 11509930.54 11510178.03 8901889.84 11821907.67 6585565.695 11318159.85 8750361.802 7426983.403 8389277.671 11061139.23 11939286.14 9607848.973 10407403.34 11708013.31 8398184.759 9943482.526 9549611.417 7720607.245 10986258.74 8577450.553 9334417.268 11037600.97 7911078.198 8431141.571 8353757.98 5812885.108 7343305.325 6194985.408 6865910.889 4468228.526 5027335.654 4425600.93 9554687.19 8193623.871 5982890.202 16334271.53 15607552.11 12162753.34 12995211.41 13194483.73 11524598.52 8300554.344 12202130.59 9504273.122 9039060.937 6064863.354 13565262 11795359.08 11175972.47 11489735.52 9120855.983 18179541.9 8445584.98 9909582.456 9955945.291 11568121.06 8891338.986 10108652.09 8246123.025 9267646.138 8603623.74 6853584.366 8329274.045 8715336.986 6717794.317 6901884.523 8765848.755 7153530.077 10963289.09 8747512.918 10105495.03 7997193.666 4944090.181 7504127.735 8483877.509 6614354.058 7590808.109 6513291.38 4854934.525 5623938.847 7866694.879 7757598.016 6449289.108 16304168.08 14241644.9 7346399.963 15313837.1 10749258.57 8531255.547 10036065.07 9944449.275 8743485.337 14523497.9 10849180.87 5901395.935 3656222.765 8217664.061 11991071.24 10673014.46 9874278.403 10061317.61 8429263.326 5229547.149 12706806.56 12873280.74 8778542.166 6908466.185 9788785.556 11499585.13 8640620.325 11030220.23 10153956.53 10266245.07 5127553.349 9648224.43 9970738.741 9255816.235 10250216.42 7103661.957 9292326.269 8904183.385 6619438.707 8644401.892 4709132.678 7238668.315 4609560.754 8931574.098 9707323.25 10877901.74 8753450.57 8791769.308 17809782.64 14234766.47 8380403.882 14091105.66 13801596.54 10514285.71 10691953.54 9282269.265 10706316.31 9725298.389 9760338.409 11371913.74 3731786.105 9196209.505 5589837.53 8725210.529 5432127.28 11294827.2 9219565.608 11492826.69 10250416.95 7722357.521 8904614.275 7271034.626 12044555.36 8360340.74 9094719.619 10316301.31 9033434.772 9018594.456 7792081.287 10560659.45 6929375.582 8293132.668 7794161.747 6406532.893 6492153.228 8736857.164 6763423.504 5433067.288 10756126.28 8026167.831 6062014.029 135.8941_26.5 - - - - - 135.8941 26.5 4 135.9017_31.8 652518.1493 480739.5967 244768.3054 391069.5511 567804.2165 1235839.466 0 1000446.698 402136.9639 0 570347.6015 0 470767.6177 1030036.134 0 427350.5263 0 512461.5771 447008.5822 230426.7419 163187.8595 1174451.284 827263.3651 842789.1351 611143.5425 1059534.083 717576.4565 1434001.206 928420.5277 239789.8923 750043.3548 677578.3252 1935785.391 0 0 1420125.234 2088648.662 219114.8827 1288753.224 384971.6884 619203.6942 949435.1891 0 208741.3542 0 326624.0751 206585.7954 172112.2932 248726.334 863742.519 1431442.475 151086.697 1378390.305 407401.7745 0 0 0 576497.047 0 600888.3933 910845.822 647553.2277 945405.9265 989054.6539 260355.6916 239770.0334 1082256.876 2342944.445 317642.3121 1734009.45 564473.132 277076.1583 146107.8205 426776.6854 673861.1334 720196.5889 738620.7108 1333336.494 1507811.131 858862.3929 539115.8043 533116.5071 229667.1089 788142.3433 925565.7493 677513.2098 396729.5582 450325.9103 699414.6959 621451.263 1210009.495 944006.7516 462366.4948 1435483.222 45108.11611 66053.32704 807758.6441 728821.1525 656478.484 868359.259 298643.3238 563071.0006 1498623.932 173059.4795 1730521.113 941202.8042 869637.3374 468296.6416 285386.9479 0 1287230.639 188609.0821 14559.99936 0 1085700.914 152192.8781 244018.8674 733440.1146 1031932.223 557039.1088 264464.2086 337139.7915 851023.0257 706281.8518 0 0 516594.5197 1167676.73 0 0 2317443.999 732312.239 0 822407.4344 934263.9764 357554.7309 1602112.914 331817.6756 1847820.324 1072464.104 783707.7866 237300.3771 474035.3521 432292.5171 74084.10747 661519.6573 472537.0726 428574.9289 1509603.321 794785.9989 0 305780.5519 368568.6992 859176.6767 861010.6653 750375.4856 1372015.874 634444.9398 0 1262064.205 0 868936.5897 0 0 485181.0984 775803.1118 0 533561.9393 988058.9385 1371181.556 0 0 677773.1053 0 0 0 0 1054733.448 0 1269208.29 0 1095300.503 559856.4751 0 0 622898.1769 526316.5794 18786.19004 994128.4097 0 0 135.9017_31.8 - - - - - 135.9017 31.8 4 135.972_99.6 3515618.067 1658312.893 2167037.641 1581235.474 1540794.552 1772475.297 1443330.09 2138031.207 2520013.315 2520980.992 1864327.676 1489028.722 2406099.238 2047896.785 1613608.45 1684445.46 1516656.989 1135986.326 1413633.028 2097925.658 1926289.016 2288665.292 1708632.069 2099497.8 1137167.863 1855209.866 1482321.708 1135439.743 1226609.889 1936135.898 2272478.584 1512643.12 1574755.135 1398820.95 1673031.296 2333339.689 1636552.545 2364416.243 2619333.595 2199388.965 2519619.175 2193502.045 2169419.715 2033886.685 2412566.763 2526969.981 1494100.407 1523807.632 1941267.676 1739567.584 874701.3349 1585659.29 1958160.549 2391299.114 1693201.821 2368219.834 1944258.324 2496256.729 2464523.49 2014459.914 2538463.96 2436822.178 2277888.257 2018565.95 1850037.176 1749240.563 2914319.343 1897687.523 1661564.309 1721241.882 2673791.796 1821632.43 1742571.225 1406499.348 1812801.224 1964427.22 1698068.419 1843692.381 1219728.863 1394234.658 1884896.957 2053983.414 1261172.754 2096651.056 2219851.617 2489499.077 2636595.37 2205950.627 2129924.87 2474336.353 2788636.076 2087657.116 1712864.603 926876.4432 727270.9262 1085028.496 1859218.555 1323318.674 1537670.194 1524788.105 2201074.815 2700193.296 1643146.217 1325880.916 1772276.491 1191630.807 1303419.182 2096603.934 2514097.894 2380486.022 1771433.741 1896562.328 1001561.607 2420960.427 2136688.483 1900961.423 2278808.623 2548522.853 1874365.244 2600592.707 1641369.498 2231200.032 1868219.932 2712987.653 1942907.81 2117465.283 2089086.283 1444513.554 2207499.01 1990481.25 2592604.15 2662774.989 2060173.338 1254790.634 2122927.912 1505523.944 2277328.217 2138317.627 1576716.484 1770023.636 2307442.104 2654875.036 1725871.457 1686274.372 2014807.725 2004535.135 727983.3485 1755227.385 2972142.526 379108.1308 2531303.173 2052267.821 2030888.143 2108745.441 2702536.921 2604685.086 2684215.219 2637683.578 2959622.079 2881996.77 2638336.068 2395228.166 1948794.581 2602423.277 1674310.412 2723025.326 2923007.717 3234790.837 2103145.435 1391972.921 1325737.833 1583699.829 2039552.238 1611067.407 1505833.02 1566105.343 1771081.783 2041510.729 1609491.715 1888645.896 1924285.938 1981273.731 1867918.708 1826179.017 1921639.972 2211977.181 2195640.123 1156961.199 1491799.21 1562853.081 1895932.662 135.972_99.6 C18935 Anilazine M-2H Unique NA 135.972 99.6 4 136.0159_154.7 420519.2934 320308.6047 377336.96 281492.2009 241358.8971 378266.2954 315005.1426 208251.4509 234632.23 272053.8622 250807.7381 249051.0176 298426.7004 943185.6772 495730.3984 275210.9898 394699.4969 322513.3428 285377.5812 244172.5189 414310.8308 371533.9929 350165.4261 190887.3771 195012.7759 291941.5889 534703.5699 676814.2732 203034.3136 567189.0683 274385.6539 306477.4399 441377.5967 372897.0011 223547.8303 164678.479 404170.6236 318127.1768 214324.9192 216492.7708 155218.367 846292.9823 246628.2903 382539.4964 307625.5329 308677.0549 255231.303 272106.3743 392722.4818 494393.707 331947.1879 451999.3459 59833.89332 710606.6997 602695.0193 592945.2699 301023.8072 159675.0171 312100.0954 406499.218 243219.3304 341974.8565 282327.3159 308345.461 130113.9856 165461.498 168989.9825 326960.2113 232217.3875 375436.4884 251453.7583 197438.9478 366435.6418 335057.2365 243240.7388 262469.3247 264439.6709 400234.7471 381799.4377 405720.3435 446077.4086 545490.7547 436598.5721 313296.238 128660.9428 313909.6844 472747.1458 229688.8674 271656.6185 354712.4323 196260.7103 210158.6184 341409.287 1001122.023 617034.7178 457673.725 200772.8109 470712.0714 291447.1747 470360.0206 161368.5905 414059.8175 156771.9896 436157.8004 477824.5118 254497.7984 134253.0686 196150.5524 418859.8174 378340.4434 352292.1319 510383.9494 701357.8874 470557.9812 422209.1942 270481.8453 289501.6501 304470.1521 43940.99186 57336.32365 265239.5159 296034.3489 185308.0418 292395.6451 241906.6361 115671.9675 557546.0607 500212.5468 312979.9186 377544.069 538421.1119 537360.9714 443046.3568 309492.4045 252250.9822 148146.2023 336177.9241 327917.965 167301.244 209978.787 503104.0039 595381.1836 417574.1614 899489.2238 321899.3837 389759.3954 439042.59 325172.0668 360583.1844 345082.8973 174946.0524 227067.967 800065.5096 250868.2658 384273.5095 558942.8687 449053.192 302869.8092 508157.434 298348.4922 216555.2852 292641.8592 282384.3163 255407.9783 276181.6021 332926.6093 198789.9408 263515.6362 217589.8374 795237.866 170135.2048 318916.3653 187894.5507 212914.5573 398458.1117 244625.7611 331237.4139 237051.1756 201973.5781 714476.4118 332752.651 569874.2502 372373.3601 429132.7638 341147.84 442180.8382 580742.8467 207594.2317 480140.1454 319908.5277 200332.7712 136.0159_154.7 C01210;C01234;C02926;C04122;C04126;C04359;C07509;C08267;C10052;C10053;C10069;C10092;C11106;C15218;C17234;C19456;C19777 N-Methylethanolamine phosphate;1-Aminocyclopropane-1-carboxylate;1-Aminocyclopropane-1-carboxylic acid;Homoserine lactone;2-Aminobutan-4-olide;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;1-Deoxy-D-altro-heptulose 7-phosphate;Diacetylmonoxime;23-Butanedione monoxime;L-Azetidine 2-carboxylic acid;Azetidyl-2-carboxylic acid;(S)-(-)-Azetidine-2-carboxylic acid;Athyriol;3-Methoxy-167-trihydroxyxanthone;Bellidifolin;3-Methoxy-158-trihydroxyxanthone;Isoathyriol;6-Methoxy-137-trihydroxyxanthone;Swertianin;128-Trihydroxy-6-methoxyxanthone;3-Oxobutanamide;Acetoacetamide;AAA;2244-Tetrahydroxybenzil;Bis(24-dihydroxyphenyl)ethanedione;2-Aminobut-2-enoate;(2Z)-2-Aminobut-2-enoic acid;2-Ammoniobut-2-enoate;N-Methylolacrylamide;N-(Hydroxymethyl)acrylamide;L-Homoserine lactone M-H2O-H;M+Cl;M+Cl;M-H2O-H;M-H2O-H;M-2H;M+Cl;M+Cl;M-2H;M-2H;M-2H;M-2H;M+Cl;M-2H;M+Cl;M+Cl;M+Cl Multiple NA;InChIKey=PAJPWUMXBYXFCZ-UHFFFAOYSA-N;InChIKey=QJPWUUJVYOJNMH-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 136.0159 154.7 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 136.0325_28.8 0 3156239.676 669393.7221 710589.126 15289654.04 15426748.22 6086940.582 8785777.264 7395422.101 8359650.704 8159299.084 15129808.66 17836834.27 8441012.104 8685861.629 7920279.971 5193178.458 5434713.031 5863759.575 5203698.393 12551872.18 7356790.226 10377077.95 11727489.5 11734136.78 14984092.94 4924451.606 9435378.741 6488414.937 8655909.785 6746143.78 6690644.971 7736285.648 5941332.872 6397726.903 16488657.59 13502521.29 9911470.502 5394421.652 10311750.69 11257676.4 10612989.44 3163000.754 7094467.417 13234775.49 14156920.58 892378.4038 1019911.111 4197415.823 3599958.42 699244.9838 594294.5651 6559102.548 9490701.549 11466807.59 6162314.171 6114119.953 7221326.097 3335830.586 17706922.66 5599362.412 8350572.282 8637054.543 11324959.64 9972496.577 7217557.562 3719700.554 7655318.959 12699747.39 17123855.45 7275782.008 19716772.34 6161149.905 8470866.262 9332462.458 9035031.341 7719373.653 7590331.885 5078352.84 8557958.038 9198591.941 9630089.788 8720831.524 13638253.15 5720575.764 18081100.2 7886566.034 8911830.227 4960093.074 8302875.655 9532056.588 8344635.752 11225902.64 12216115.48 532580.6657 592995.0317 3155779.625 3351916.733 1621262.386 1626519.221 8038696.278 7244391.766 8026592.721 6973864.977 10508385.86 5152326.121 9605153.346 7533646.995 8216296.975 33278810.04 10994375.33 6020905.726 6480230.907 7735910.513 10391490.84 6442029.837 9524099.101 7994905.77 6870947.258 8185742.043 5378738.131 6545103.676 8233728.947 7793393.537 10363882.74 8327195.902 9014739.571 7821374.354 9071466.065 9998609.804 10500249.15 8547783.062 10455085.96 7969362.079 14093543.66 9181932.116 7623209.736 7500093.71 9388055.111 8807596.248 11950594.57 10785686.24 1531074.551 1499552.667 3849772.192 2889967.383 176780.9914 209001.9863 8222980.107 8149298.981 7232039.232 5600836.515 5562341.458 8821847.689 11645434.94 10655203.71 12601455.25 3633685.977 8294171.411 11629594.8 14996485.08 15523835.23 5223441.091 5815605.833 8240692.562 14587653.07 7635783.694 8140662.8 7551189.944 12567399.12 11659082.69 6446729.973 6160511.922 7227949.069 5443079.323 10209132.67 13051610.8 10280537.35 12902552.03 13207966.08 10560167.33 14495138.04 9620957.055 10175265.66 13252324.2 12037122.69 8973941.454 148102.1641 294753.9632 3154571.948 0 136.0325_28.8 C01620 Threonate;L-Threonate;(2R3S)-234-Trihydroxybutanoic acid M_[-0] Unique InChIKey=JPIJQSOTBSSVTP-GBXIJSLDSA-N 136.0325 28.8 2 136.0397_196.2 859516.8165 798083.3376 727174.1504 666811.9938 736291.1367 464854.264 631142.0157 361722.1592 725159.8586 536962.8236 358806.0677 537203.7879 477811.24 494129.0018 374630.3976 883740.0833 521962.7974 589166.0993 523073.7759 344357.8981 544495.6817 398275.7739 783744.2982 482992.8801 562062.4618 586810.3405 701687.6374 656885.2343 601521.2701 882139.911 546588.075 450521.1276 320849.6534 576808.5068 441752.5708 431730.1521 593622.7275 363557.5442 677182.8419 591108.344 413498.904 583504.9524 321255.5995 710047.8264 310028.9649 573895.7451 372564.0381 260251.8301 479486.4866 487216.3822 533755.2575 551448.0876 655363.3797 682572.9223 609784.0239 681474.1693 680821.8937 446252.0797 515008.1477 533340.173 679883.8842 772075.6561 1056282.364 607043.5362 750881.9315 749736.3798 621624.1049 548814.8592 605476.5052 537401.199 587439.8061 508231.3415 589759.9771 755682.7264 450990.9607 574091.7011 633779.8593 404704.9731 526348.267 493768.2057 404191.3497 564829.3295 508520.5635 518141.6285 539923.3894 365960.5586 701875.5128 405404.0474 416726.7262 486512.3664 287840.9641 275036.7128 202272.2311 261349.971 407440.8099 243002.5399 518044.8336 640772.0864 439373.3821 485666.5588 453033.2648 607462.8588 749291.2467 538830.7635 596477.5909 463787.5704 311354.0649 789797.4024 299663.5444 878764.5492 734271.9176 449502.2147 564818.6067 604127.6678 388762.7266 418753.1181 565268.5643 410407.3621 607006.9177 420714.5024 272682.4438 620489.2906 406130.3716 538915.33 572359.7843 756156.2912 685990.032 791799.4744 552185.4889 456299.8453 444346.4506 536367.9637 561116.0302 531520.5483 431584.8874 402851.0264 432637.1819 638531.0742 607131.374 481235.7929 624436.392 407571.9911 419862.455 411775.9831 540996.3839 544417.2326 467787.6258 661623.6887 532460.3484 389906.4545 437229.9951 829047.0668 549873.8703 388989.9937 444010.5798 816179.8494 865295.7163 623449.2459 710303.1548 674889.0093 644439.3778 346387.7774 524931.8122 585579.0773 434523.5059 464943.6483 430373.1983 556713.4332 745504.7487 788990.107 473392.8581 838727.1605 664132.371 454143.3508 465379.0917 599194.6292 562998.4474 431251.3616 594020.6276 330818.6665 371486.8555 396261.1702 663420.4192 365059.3744 363363.175 508546.5801 248770.7196 199277.6216 547463.8042 370918.1366 327214.8652 136.0397_196.2 C00108;C00568;C01004;C14394;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;3-Nitrotoluene;2-Nitrotoluene 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 136.0397 196.2 3;3;3;3;3;3 136.0398_110.5 881280.0639 558655.0212 320880.9747 281604.1015 407812.1621 528024.0005 430707.0963 480352.5765 446213.7564 385648.944 413152.5935 437092.8364 416672.6907 522800.6651 419283.8237 472291.1343 498755.3566 414069.5779 317741.8405 447989.4445 502555.3612 282632.8349 275250.9771 388444.276 483075.9933 422329.3881 569099.8207 487267.1198 464629.1017 569028.1729 494707.5256 352874.1048 307282.8719 438352.5537 528085.2219 329224.4631 274115.574 342636.4957 511065.1366 312388.844 290553.655 452820.5887 419643.9339 97039.47648 719664.1089 398903.512 340861.6096 166821.4522 224155.4319 308952.2481 408457.2518 454027.6896 564929.7704 631882.92 420077.2059 348333.7166 507580.2287 394282.4722 206107.1229 350811.6646 536272.3644 504599.88 699572.8115 566082.5944 601227.3755 234383.5136 425311.6139 264613.1977 215677.0126 365844.9086 576456.6624 369974.0352 599083.5745 212283.6164 540213.3435 536922.7878 260973.6589 635623.7818 528245.0807 369104.7809 417037.5133 512805.1956 369396.7802 227384.9712 331728.5316 432258.5676 352115.546 410323.8894 447713.2887 362213.4622 293821.8957 548373.8139 399360.4279 393284.0773 326907.8455 173157.0572 408160.1947 245261.2303 227339.3335 262688.8455 524307.9528 254905.7597 539175.3526 535287.3153 480855.961 250690.5383 499136.9813 498429.251 443076.7178 546815.8796 225436.9918 657438.371 615131.134 211873.2647 396302.6392 585593.4238 577011.074 603391.458 626797.1936 396806.6585 266123.8887 334721.9236 388885.688 314776.1596 283477.8874 576624.2957 318639.2686 346625.9706 446115.2451 275288.5481 337493.8348 510341.0881 427646.8729 480331.6875 250020.9795 358143.6288 428962.6203 388110.1839 371483.3906 306912.4463 375320.0133 463679.5765 346384.8671 520283.9782 299925.1189 342767.4312 358954.8018 459120.3501 349844.5011 497602.116 453078.3255 294275.0755 392763.902 356478.8578 501641.6263 407748.3769 288453.2184 367585.1332 418074.2562 535312.7998 318271.5583 397169.6317 375500.0685 320221.5574 284342.3666 597318.0152 475628.9553 359483.9174 422032.913 502559.1564 593322.1024 294070.167 595823.0158 404646.2136 619205.9624 392400.8534 351905.4757 256872.7451 451887.3199 311465.5858 284319.7752 490302.3022 267870.423 459480.4262 423932.9731 227227.21 442860.6473 387456.8923 425302.3322 370632.6013 506987.0811 136.0398_110.5 C00108;C00568;C01004;C14394;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;3-Nitrotoluene;2-Nitrotoluene 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 136.0398 110.5 3;3;3;3;3;3 136.0478_197.5 398714.9082 716667.2157 344882.4835 300032.2954 785937.0293 308611.6949 828931.8898 622246.9228 819953.7195 397464.9205 679887.3235 576676.1822 512137.1289 448911.4979 438736.2021 716265.7341 635570.0948 639393.2518 684460.8526 264727.3941 393306.6985 520081.3687 498989.0799 661401.2766 655910.9272 792122.4489 831341.5928 697198.4741 748541.2247 910210.0976 305878.3126 592246.9466 655695.9542 544602.9234 525876.1502 449185.5681 687116.9748 273247.6964 695753.0318 666376.0163 523514.9719 565396.7442 478510.2636 684804.3214 477631.3956 475799.3815 572329.554 440675.5671 204818.7984 204528.8207 235098.8128 327697.0213 569921.4528 901633.6569 833417.3577 991190.9037 1072413.831 1165352.918 564229.7543 642010.4574 555664.6115 967949.152 993429.9891 871960.6624 449154.9853 712801.5261 614821.6563 702032.3598 532219.9559 538177.5398 691885.8651 650935.6329 485365.3819 677494.9448 444272.3053 558275.4169 479375.658 417425.3567 539716.3631 492799.457 567162.9334 839801.2022 580888.0041 265540.8942 209212.1679 337866.2413 495348.9042 513966.0697 385897.9827 470860.1862 394682.2617 511173.1377 502764.4745 627214.054 466336.5649 127428.2515 293724.0869 378476.3681 242657.8226 335581.7869 500531.5917 235681.4572 595483.86 632722.3795 419252.9043 394694.8591 386168.6756 1002275.969 944285.8501 855511.8087 902773.9147 550181.7597 863236.6771 741032.15 746980.0683 564433.0975 623803.4801 614494.2473 666711.9592 635918.9041 400623.7174 266300.9867 782858.9728 711070.9855 265883.2545 604778.7978 917178.5269 445945.2749 644748.8567 761491.4961 395008.1582 441710.3761 432229.6031 299236.706 529695.0148 421334.4176 644102.0072 455607.1181 518215.719 388249.7918 610592.1047 775801.2052 211848.09 491484.8313 547759.9456 657899.7958 520387.7111 343731.8439 788812.385 601271.9814 434829.2122 635214.4024 575954.8995 594351.2767 468503.694 956309.8172 1103265.768 728943.4593 760367.4896 636992.9786 373747.8016 530647.7184 351966.4052 718336.403 778871.9966 447868.3939 330293.9336 421458.883 889857.6949 353731.8627 920184.1283 657757.0804 476007.1865 625664.792 506899.3137 873608.8073 216544.9624 415092.7411 360427.1644 619296.6624 476099.4149 365604.6737 540254.1765 705956.7336 447017.6668 487063.061 413313.3698 310693.4197 211526.4676 544713.3381 416795.3879 136.0478_197.5 - - - - - 136.0478 197.5 4 136.051_26.2 2806608.667 2911427.268 3605416.889 3645227.736 12466579.57 13778827.58 4447812.853 3950886.546 3003384.355 4888334.274 4903295.268 3472689.676 3794848.498 5893576.206 4473223.167 4444985.2 3924356.37 4157238.644 4066097.419 3989736.795 4800874.862 5973212.429 8246185.988 6286855.541 11566013.09 11114283.27 4316336.77 3900527.598 4078130.659 4677705.306 5559383.617 5703141.739 4796365.566 5194416.73 3713033.826 5547284.612 6418945.964 6721722.185 5488695.73 4928329.213 7672096.929 7439493.3 5515552.357 4830948.452 10657428.23 11338451.75 3419773.532 3530071.536 2856918.225 3733602.971 10719404.33 11472015.63 8730980.428 8731949.238 4113226.251 3183438.193 3180113.678 2963341.654 1994059.884 3019595.382 3662003.997 5330993.81 6229009.154 3323186.36 3808213.455 4252575.873 2983128.557 5669814.01 2968890.522 4452921.391 5408699.101 6449585.292 9776106.121 9069159.241 5001691.583 4316331.465 4732961.078 4465233.021 3930329.23 3675130.978 4059666.863 4944297.646 5188550.021 5033484.801 5409697.064 2992810.883 4098913.888 4356772.842 7016161.198 7361912.037 6385990.207 5463902.004 11247743.66 11119935.49 10167797.55 11151340.1 3767543.652 3802118.078 6025930.554 5894383.636 9875895.168 10288767.42 3000984.194 2208011.394 3879319.954 6792179.69 4600289.788 6962467.573 6681239.806 2047696.765 2733352.384 3384112.64 7089684.72 3695022.571 2602596.63 4013284.866 4102969.026 5189631.055 3813954.12 4844834.926 9581706.255 8932173.978 6828760.667 5211258.276 2225794.647 4196188.117 6674955.391 3016745.852 5068898.359 2185997.572 6536399.844 4066470.105 3759420.064 6050188.053 6875772.531 5945564.426 4848814.021 7754072.775 7656928.884 11145070.58 12467020.95 12104265.21 6162511.455 5466616.004 3120148.031 1689987.257 1197771.487 1554375.977 7995832.529 7491924.809 5852051.818 4896329.088 4656636.937 5169765.337 7117744.03 8475177.625 6267670.43 4356012.076 2560565.825 4141139.287 11918540.93 7733075.608 7662264.141 7104428.596 5227675.356 6682743.946 4461087.442 6754847.54 7305024.339 7361233.304 4428912.024 6600439.09 4506302.585 2054462.966 7315248.788 8028030.29 6933712.376 4847528.032 5696276.202 5831863.874 7666798.176 7051182.879 6567494.72 5545097.857 8040072.991 10319657.22 8004443.19 935822.3038 652268.6858 1771344.413 1670165.24 136.051_26.2 C07054 Isoniazid M-H Unique InChIKey=QRXWMOHMRWLFEY-UHFFFAOYSA-N 136.051 26.2 2 136.8187_222.8 3962839.885 5434048.995 4396946.831 4431470.224 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 0 0 0 3988055.332 3870875.165 4175277.364 4749031.979 5164136.79 5181818.361 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 1862656.93 2937840.115 3114395.055 3370573.728 3588865.147 3574404.124 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4407634.54 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1538818.751 1577982.41 2493806.459 4658436.105 3738924.285 3606665.059 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 2086567.63 2138917.865 2379678.368 3848392.761 136.8187_222.8 - - - - - 136.8187 222.8 4 136.8619_92.4 528611.6766 101516.9954 92623.22711 117541.5391 433102.3237 444819.8742 446437.1729 172894.0832 428994.7821 289685.3459 481446.2681 367143.7211 428406.2015 391609.6782 343591.6371 353627.4413 337982.5581 333198.7749 341283.4357 340969.1391 377868.5953 323105.5482 293987.4521 226591.4542 249913.5428 310283.5309 242342.6301 281197.8112 264373.6287 327230.8053 288326.143 361581.6797 354616.7577 255672.2868 347769.7351 391596.5443 316213.9315 336668.8656 187097.9059 197362.7892 310891.0487 226836.7216 343244.3531 237797.0892 249701.5682 218987.8596 0 105327.4978 98132.12215 113638.0932 471893.4042 144463.138 327198.2541 310860.8464 234808.6693 305492.4306 239623.6234 276553.074 293605.9004 329623.3635 304083.7969 296350.0259 238250.2546 0 328184.363 282942.537 329061.0856 294302.3806 371108.18 296244.2314 359908.0077 393469.9945 133403.6985 226126.993 344682.748 302852.1404 290134.2747 209258.0008 324693.4723 327410.1695 377151.8519 288431.7676 314773.6089 398560.8631 337892.3109 402268.2406 277326.6144 426185.6255 340172.4428 301463.4248 288466.7059 349083.0139 227683.2164 288433.0737 100573.7833 185372.6155 168018.5687 140194.0501 45077.44849 115252.8665 295424.1324 275360.0274 330421.4138 256785.015 350528.8004 320952.7089 214168.114 307398.36 340563.0443 324843.5858 283669.0607 283059.6835 348535.4431 395076.1973 337831.152 403532.2506 226281.8045 329897.2258 256188.691 392465.2187 249393.139 180136.0806 329316.3595 370788.016 338243.3576 385403.1072 333292.4255 322044.0231 536218.8116 408586.2341 484001.9869 347200.9276 415243.6972 357174.5843 385371.5048 407842.5466 388154.2357 255651.1062 314464.9371 242486.2916 193003.4202 261756.9009 100524.7623 106356.9556 72207.2718 65487.19756 233969.0063 61351.57271 303067.3093 340169.0528 350827.1658 286177.0574 249464.9152 345281.2732 391072.3841 320608.9953 327571.081 445960.6105 386974.1639 366331.2223 366233.0813 527989.0833 531179.2215 430844.3036 374475.0739 417070.4915 216402.5073 263442.0459 260084.1422 280348.2225 387794.8449 266898.8313 182609.4119 324496.49 303800.2189 261314.7933 262464.7096 197327.7849 144127.0282 296764.9904 264908.2354 331081.9366 266932.9028 316307.0862 320206.8023 259506.0361 199023.0318 119161.8086 104837.2959 74495.43066 313656.5384 136.8619_92.4 - - - - - 136.8619 92.4 4 136.8623_28.6 3089574.854 0 0 0 2755924.194 3580265.642 4421793.102 2913335.378 2097440.151 2808529.187 3407733.256 2576385.788 2407777.487 2330481.721 2112916.402 3193087.628 2350559.048 2113858.59 2571743.968 2050724.741 2331953.934 2363527.771 3027170.928 1992208.339 2791040.511 3095978.274 2518558.384 2486418.508 2974803.119 1277737.978 2194457.47 2434641.476 3071038.676 3236626.52 3101583.927 2208049.709 2459429.015 2924003.198 3087047.863 2719282.916 3042483.114 3647119.859 3012177.775 2806064.948 1974230.744 2265126.637 0 0 0 693604.853 672718.908 695093.1024 2451908.178 2679391.235 2358266.426 3095510.794 2660964.466 2555943.99 2604862.461 2240852.476 3012210.752 2706059.632 2482322.899 7249865.126 2441879.845 2607437.467 2260811.552 2437216.6 2887247.07 2796046.018 2371911.752 2601700.02 2730102.57 2008827.926 2467329.787 2860220.053 1991658.459 2369769.506 2305934.194 2396856.214 2487180.139 2881044.886 2585410.049 2623454.565 2504985.363 2403300.242 2910568.268 2107710.41 2698388.148 2304176.625 2015081.51 2815384.733 2448872.462 2387027.562 649844.2089 673018.7845 684938.992 0 0 0 2472055.103 2596617.202 2243101.122 2731476.157 2655919.439 2398269.628 2368310.495 3383051.728 2459441.487 3293793.314 2884091.878 3113656.822 2940054.719 2960054.779 2792516.281 2962926.346 3300597.928 2247450.484 2262388.884 2470053.746 2666374.207 2642425.901 3044607.048 2080371.792 4239702.219 2199291.669 3627717.207 3174987.438 2956404.624 2514355.516 2422543.894 2204602.021 2894214.353 3330774.508 3214377.861 2682314.13 2314318.188 3016592.693 2946630.486 2772439.376 2091886.351 2443976.57 0 0 0 0 0 0 1950764.166 2494324.829 3097819.713 4146246.101 2824565.679 2394901.169 3088734.978 3051222.852 2459463.029 3246184.77 2382329.887 2895482.178 2903242.438 3581586.443 3502569.511 4947303.257 1945011.479 3237442.959 3005059.689 2886976.929 2504182.06 2695783.507 2579526.313 1813701.847 2372380.048 2076414.635 2331719.257 3113039.028 3003167.189 2301764.296 2985945.803 3136490.353 2183459.185 2587866.976 3055268.713 2388152.26 2532150.996 1754528.661 2310914.132 0 0 0 0 136.8623_28.6 - - - - - 136.8623 28.6 4 136.8768_27.9 4915802.48 2040067.055 2394314.88 2001984.703 1237619.714 0 5663810.781 2250355.738 978590.1278 3106125.819 1313693.482 4206200.416 6435417.877 7019562.771 3389082.04 5437888.304 8149260.49 2633536.411 4381210.015 1710574.853 1453452.992 2736576.323 1651150.686 3685415.403 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226037.0368 195975.4882 187929.5386 168578.6131 81403.02551 183415.4792 237340.5964 157711.0223 201745.5248 231055.9891 208646.4367 220339.2289 159842.95 230999.5752 172608.5512 216804.034 158693.4274 192484.9052 141254.6749 221893.7988 153105.1428 220370.8585 151693.6141 221080.1634 206336.0617 175600.1422 0 64129.50206 162380.7511 106381.7396 106642.4133 107306.5809 229069.309 224576.4974 174882.6236 256845.4389 171084.6596 173605.0689 101032.0057 156607.9631 79746.90324 162179.4389 164998.1841 222830.4918 96905.23741 79732.93858 209399.4521 126293.6507 358468.8013 245771.0412 242667.0783 285785.2904 275431.5537 150529.9511 277136.5116 379459.7996 345265.851 301495.1085 291454.5187 364806.6406 319267.4645 385286.0246 221440.3735 348312.2625 366318.6324 315282.8818 245485.8236 378807.2692 247270.3377 354186.7291 257784.8796 327838.803 213883.3771 168948.4899 156348.559 0 97684.93087 258853.7374 55035.24176 56023.88198 189070.4515 215247.7619 289651.8877 302643.2412 220851.309 153101.6674 239219.568 232961.4101 311701.3927 234630.1731 237036.6092 164631.5183 305880.3012 367870.1593 196671.8469 233142.9608 203403.0649 292123.5871 286959.8751 121084.2798 243216.0556 106686.4031 233139.4009 286332.5563 257176.4704 267428.3471 378690.2224 279431.2582 531334.9676 299904.16 84702.16139 220233.0875 267739.6333 112505.1214 255548.4475 284283.2884 218917.1419 165303.5326 217768.5077 137871.5846 253197.7818 288432.4527 120531.7172 142003.3453 181990.767 139111.074 145734.5589 231594.8251 253453.3619 194676.2043 311593.2553 178605.2873 311117.2766 282107.8638 302094.8255 264041.4016 221555.7365 306301.5159 335217.2255 250943.6934 263902.0908 188064.3286 256372.6707 394603.4536 166313.1772 221999.7899 207436.4154 218592.8931 191049.1466 279106.8757 183430.9987 34018.0319 76174.4922 203268.2843 305779.9294 230892.0516 241787.3215 156176.2393 201513.6309 223805.441 203634.8045 154410.8059 326799.6987 226925.8384 285286.3073 199755.2459 182902.3638 0 0 0 236964.5123 136.9203_93.5 - - - - - 136.9203 93.5 4 136.9317_30.5 0 1047792.78 1866052.894 1712323.444 1515649.457 1810592 1998594.861 4552117.612 0 3970476.473 2119885.92 3545561.81 872485.2531 2479461.302 0 0 0 0 0 0 0 0 1812560.267 0 1246859.846 2068524.767 1175409.036 0 260153.857 0 1296929.532 0 0 0 0 911921.6963 756573.7327 4174099.313 0 0 0 0 0 0 1371524.49 2155390.246 1382157.102 1731680.007 1449221.337 1525683.722 1797830.897 1717078.549 286471.5248 1608768.757 0 0 0 0 0 2806812.362 0 0 0 0 0 0 1862758.376 3776854.745 0 279387.4807 0 612950.1177 3184547.098 1391382.023 0 1707595.139 0 0 3616469.895 0 0 0 0 1671560.776 0 2365873.605 3018543.372 0 0 0 0 908967.0753 0 240098.6898 1709642.514 1526520.359 1217601.499 852293.4629 1072274.679 1422091.63 1353273.81 0 1825996.581 0 2820834.045 3977550.888 0 2200425.818 4077008.937 380039.3728 0 0 0 2284559.735 0 3691465.965 0 0 0 0 0 0 2962546.416 1040135.538 2150507.112 0 0 0 2848486.958 3143375.903 0 2300342.657 1381915.541 2395150.216 2279626.461 0 1416089.957 2986733.752 82929.87576 3875447.647 0 0 1282820.168 1254529.676 956496.5716 1018491.426 1192353.632 1120310.814 0 721081.1148 0 2179829.819 770697.0071 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4472067.384 2924257.007 0 0 0 0 0 0 3762982.721 0 0 3542897.881 0 0 0 0 0 0 0 0 1200640.147 1160781.394 914012.16 1335619.7 136.9317_30.5 - - - - - 136.9317 30.5 4 136.9361_124.8 1458588.74 351122.848 602192.4799 457396.9751 932886.4088 634348.3031 723470.0669 750933.1654 596493.8855 597580.9105 743773.2025 312034.5256 679432.9802 381413.8118 527958.7296 619556.3044 498853.0918 528174.1915 713550.8207 632832.069 670246.9901 572313.5797 663796.2796 676955.4547 471232.8261 664678.7016 693107.6635 739716.576 664052.8906 568366.1129 366584.093 566706.4281 519414.553 206894.8594 754262.8225 576643.9628 535300.4349 376482.7646 1051404.713 935281.0643 996594.5335 843126.8322 681016.0818 847044.5801 786748.4109 844289.2974 574259.023 327760.3828 605508.9921 535547.0257 604188.7469 321540.3419 676887.5038 714191.8878 428310.7391 445149.5565 365244.4326 714032.1833 889021.1358 531180.0752 421996.4792 471191.8941 346475.2597 1354687.796 1270141.41 884045.8842 970457.5236 764511.3373 600385.0004 860010.5331 826055.8738 512706.2368 534943.1326 783083.1684 760145.404 761229.0886 547602.8472 383384.96 435140.0542 381662.7967 374373.0173 355826.2777 546117.0193 654188.4484 755187.7843 764031.8848 812130.3912 717161.17 1006799.273 805929.7216 529325.6725 827865.5186 564783.1134 540937.6445 583908.6545 602451.3252 493129.3865 659049.4773 640248.6249 295730.715 843095.4404 793965.7806 747757.6173 608727.6529 669288.9241 900737.641 933801.4959 693622.2522 911038.7754 432977.9774 706182.2613 535306.5986 479891.3893 608415.4028 667627.1713 481227.3761 748403.2577 884925.1711 566896.8825 794020.8836 983459.6589 715020.9146 469204.5343 499437.6912 847575.415 823383.4831 437732.7737 656414.239 676255.8095 728243.1989 360502.684 614903.343 604702.0178 674727.4822 754668.7067 926119.6582 1033126.139 1032377.571 497816.8325 810999.1797 982782.4817 968348.6254 593608.6485 404420.0891 724518.3775 566473.6603 396768.822 449808.5241 636776.4225 857334.0887 870790.6778 158634.4188 1081114.206 261643.04 708528.1551 507021.0639 513162.1377 669049.1907 558075.7875 848333.7298 892688.4734 640332.74 808185.0628 867349.8348 527193.8831 523798.0973 549422.0981 643159.771 502366.6313 732771.1407 618294.8485 557995.0292 866317.705 885847.4128 461609.8154 644108.6804 653603.6836 602697.6734 932649.279 273906.9677 711631.6847 982610.5654 877540.393 615106.1288 715098.134 630005.7791 600180.8722 479136.3246 762878.7015 1035889.834 1004159.722 136.9361_124.8 - - - - - 136.9361 124.8 4 136.9767_132.6 104618.3102 322296.1831 145925.3232 167579.7168 273576.0227 182908.912 369267.503 206155.8241 185568.7961 219371.0568 240262.1986 303079.522 338236.5731 245294.542 326464.7688 171370.3854 160887.7274 323240.7905 304868.6019 324588.5344 347130.7922 0 171591.4243 290818.9103 262271.8863 145719.8609 190412.7372 299591.2984 317506.7599 422407.514 172497.4612 289305.7582 201606.3542 216824.1028 283028.773 264630.9943 201235.8545 399933.8672 236221.9341 310931.2239 328074.3473 262782.2043 320131.7821 322975.9889 282511.4085 264300.9194 163207.5231 132022.8673 160799.0893 266749.7553 133458.0078 331992.5194 196190.1899 378318.1619 257652.3993 333084.9762 426515.0622 243473.484 253143.0952 271006.8 245116.1734 334317.5772 432632.3534 422968.7484 264591.8694 180606.8303 78074.38315 178894.4025 437263.7831 171720.6915 264030.9592 345865.787 310099.6708 233391.7824 144107.9605 170337.2688 207559.5492 227380.6003 417451.4076 100659.2767 228278.8574 210515.2556 176800.5825 73254.0925 219867.5404 172699.6984 83864.33769 180717.6109 156570.7776 137213.8704 165933.4064 216050.2813 183572.5469 383080.7265 210253.3195 176263.697 269468.885 322559.4579 175041.1837 282044.09 311907.1178 248769.0696 303634.6786 212012.8232 237497.7951 260355.4205 98282.0895 118937.7057 179317.9537 221461.2699 352702.9454 187149.6705 126892.5042 240216.1707 100132.1619 242217.5311 271667.0812 241665.5864 128732.6404 130941.0601 386981.8513 436807.1989 316939.3661 174574.1783 87468.20468 227505.0962 317372.3958 173952.6796 357816.6071 214485.6764 161263.0803 244879.8148 161431.0356 170513.7629 385975.0811 406712.4312 274178.0769 338729.6421 158680.6074 211666.0147 170338.115 232931.2702 311901.9894 248895.5168 264653.6657 237956.2331 111661.1699 145390.611 220369.9641 397353.7693 115854.4918 345607.8054 236949.9995 264870.5425 130313.1589 111312.4345 305525.9049 153361.4792 322178.646 196303.7647 264459.4881 132488.3483 145614.0785 197454.4654 183310.5413 111551.954 303141.0967 167759.0862 231314.2101 271459.374 313412.7367 306055.6175 127422.2438 397445.6743 298414.2852 253041.5537 280181.2192 345825.9223 308189.5755 125406.3145 356222.8302 358406.2028 217903.6374 142344.2128 282804.6027 283053.8792 327096.1917 355061.5856 278040.9663 268172.8268 308077.2122 136.9767_132.6 - - - - - 136.9767 132.6 4 136.9904_271.3 2108319.027 1127206.733 616269.4242 931012.7779 725240.0363 723281.5825 642927.6735 662298.729 713455.1684 580963.8117 581516.965 735910.8777 542581.5621 781414.0485 735154.9311 527585.2577 569343.7319 593526.3009 575275.804 623473.1848 613436.2578 579844.4408 798665.7221 664762.8297 648902.5015 557555.8949 668779.7977 553205.194 669737.0528 561189.2482 551363.428 953464.9242 460077.3921 667069.8621 546956.907 628015.0992 403341.3191 621752.2634 593584.1994 617900.9741 602923.6723 613155.9697 816271.0219 614227.8341 626260.3294 749468.3303 1116839.636 695475.4584 514319.6729 753402.4758 562911.0206 440078.0973 656555.9264 710485.5974 642772.0439 615324.7109 615133.0971 678903.5614 628788.8522 802367.5021 706239.6968 784769.0425 702330.4671 1111014.272 1072149.756 814921.6702 732876.3264 677860.0741 1055575.93 493526.0405 623360.1788 677803.8982 535723.7899 774927.0949 703496.3102 585827.3409 502217.1509 662215.0751 618402.4598 547287.5685 517814.8236 525291.995 582837.3188 732118.336 822604.6918 684122.9218 677646.9134 678671.1623 693286.5257 623908.0866 611709.0581 611678.2768 728200.6414 758365.9664 1381671.87 596374.9506 615569.0377 720140.042 560418.1032 1544630.599 644400.7259 724372.3318 634411.4625 625123.4891 671154.7281 545144.4536 712477.5366 648353.598 680161.3457 633201.4062 734698.5116 547063.8755 451716.2206 579638.8105 631259.0495 666248.9286 481823.2351 745051.1795 623336.1849 603762.41 915740.1822 857755.6803 1014163.047 733182.2264 580803.32 623658.2421 614587.3422 617070.4449 659228.9224 522899.8977 649782.9891 592731.0639 1198352.931 699642.4121 627717.3898 706070.9573 673968.2866 659384.298 602908.0056 1273534.381 945107.7897 730797.3237 543778.6986 748924.2641 621643.5274 541114.4177 941976.2293 997420.6155 724009.6328 688908.647 803569.7078 593978.351 736016.8016 668140.6856 690028.3873 601656.3216 608975.9056 669508.4058 728277.5326 688440.202 595838.5479 804021.7834 699030.194 527741.2702 617739.1362 697698.6956 577252.2517 831182.1908 789013.0836 615393.4283 601354.3574 484760.3078 578857.5031 614920.8038 623744.2879 728548.4993 612528.7738 640612.1397 1674507.214 686067.676 511530.2863 589464.5611 557991.6733 629314.7783 663773.176 772485.1592 773994.6318 841688.9423 632433.3335 938295.8884 696408.295 136.9904_271.3 - - - - - 136.9904 271.3 4 137.0237_201.2 6167059.366 2731649.921 3672291.916 3393047.912 6706146.577 6004868.467 5004790.224 4272415.537 5265774.752 4994145.152 5086278.415 5193258.21 3922263.692 5848348.643 6374402.932 1492656.444 6133208.637 5009292.436 3676592.799 5432202.638 2159475.707 9917722.799 5325753.018 5432076.222 5029420.328 4982400.347 6249942.398 3658548.423 5980101.206 2289621.774 4372418.79 5067337.012 9076498.249 5131845.306 2502782.108 117653.0349 4844205.547 5217856.641 5302569.945 5241067.807 6506756.727 2471924.591 4434190.559 4281110.394 6288133.533 6727216.665 4262671.623 4484137.378 1339655.048 3203038.702 5021058.426 5359267.712 4095454.257 6814744.492 4518558.328 2851355.827 7327172.846 4984189.343 5235259.354 4973109.532 6316087.432 2381709.965 5766264.172 7780824.579 8043084.416 2958455.28 7012004.751 6719371.949 4340349.823 3470352.615 4934358.346 5107936.956 6200335.44 5350939.734 5689824.706 5339747.597 2602635.993 4203617.772 6440968.696 6236096.282 5465068.924 5964979.468 2409565.854 5288641.458 4748868.31 4309136.293 5485376.762 3591685.949 1711934.775 3555218.813 2170219.867 3696293.448 4823816.069 3501701.283 5030105.114 4729647.923 1870042.19 3694842.62 5388783.158 4995240.019 7180076.781 4670453.287 5705527.416 6024215.812 4771844.374 2081316.294 3432760.944 4362059.539 4744617.289 5768094.636 6058954.691 6350779.406 6185080.889 8235696.924 6759151.953 6119014.729 5967031.037 3996727.446 5167592.897 5398301.867 5345938.053 6393496.617 2583684.721 4853457.978 5894849.579 5198573.929 5081619.801 6363459.969 5810868.385 4909151.702 5901295.334 5022574.527 4454430.235 5314072.294 5200260.72 6305549.945 6634238.208 4503193.339 3365714.917 5142602.583 5043829.024 5256409.089 5754309.821 5426472.751 2349717.976 3603755.041 6233281.899 5784052.997 7057935.022 7809273.466 5312869.355 5830806.357 0 5376223.508 6427092.295 7170679.01 3333825.698 2405161.583 6455278.797 5925962.483 5544970.854 5990700.855 4530600.697 5883506.36 5718888.711 6057779.229 4445317.542 7197414.681 5009430.599 4891539.817 6489372.833 5578405.833 5481265.474 4533714.813 4760281.2 4240409.672 4329553.805 4435283.339 2626799.937 5133545.574 4751839.631 4495361.893 4988761.675 5808764.568 5148617.064 5133644.988 2958782.983 4099530.655 4697323.187 2069161.878 7833006.041 137.0237_201.2 - - - - - 137.0237 201.2 4 137.0237_33.7 157959857 0 38996753.7 26208348.54 0 0 9083108.997 0 0 0 0 0 0 0 115876148.3 0 0 0 0 0 0 467518188.5 0 0 0 0 0 0 0 0 0 0 481003639 0 0 0 0 0 0 0 0 0 0 0 0 0 39689135.89 39387609.67 0 4362455.882 276551808 239260059.2 6836825.116 14246591.83 0 0 0 0 0 0 0 0 0 16123426.58 0 0 21825899.5 0 0 0 12321232.96 0 16969213.4 12736351.3 0 0 0 3800007.292 0 0 0 6365621.277 0 29428911.42 0 225398.3017 0 0 0 0 0 0 12265628.42 12961946.31 282846972.1 266476335.5 6533195.33 0 125503928.9 129456717.3 0 0 20607525.77 0 0 0 0 0 0 0 0 0 0 492074269.9 0 0 0 0 0 0 0 0 0 0 0 0 0 41450872.06 25706884.8 0 0 0 6145558.771 0 32986644.6 302838786.7 131827840.4 0 0 0 0 0 103780792.9 123503839.9 0 1860505.007 132278608.5 130114647.8 11617104.3 10759313.92 849541.2682 0 0 0 0 0 0 0 7580389.707 0 0 0 0 23328828.37 0 0 0 11478285.29 13267145.51 0 0 0 0 0 0 0 0 4796890.358 0 0 0 0 0 9460476.634 10429817.54 12025293.85 10997030.62 126478988 87552014.21 3125012.367 602787263.3 137.0237_33.7 C00805;C00805;C00805;C00805;C00805;C00805;C00805 Gentisate aldehyde;25-Dihydroxybenzaldehyde;34-Dihydroxybenzaldehyde;Protocatechualdehyde;3-Hydroxybenzoate;3-Hydroxybenzoic acid;m-Hydroxybenzoic acid;2-Hydroxy-5-methylquinone;2-Hydroxy-5-methyl-14-benzoquinone;4-Hydroxybenzoate;Hydroxybenzoic acid;4-Hydroxybenzoic acid;Hydroxybenzenecarboxylic acid;Sesamol;Salicylate;o-Hydroxybenzoic acid;Salicylic acid M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=YGSDEFSMJLZEOE-UHFFFAOYSA-N;InChIKey=YGSDEFSMJLZEOE-UHFFFAOYSA-N;InChIKey=YGSDEFSMJLZEOE-UHFFFAOYSA-N;InChIKey=YGSDEFSMJLZEOE-UHFFFAOYSA-N;InChIKey=YGSDEFSMJLZEOE-UHFFFAOYSA-N;InChIKey=YGSDEFSMJLZEOE-UHFFFAOYSA-N;InChIKey=YGSDEFSMJLZEOE-UHFFFAOYSA-N 137.0237 33.7 1;1;1;1;1;1;1 137.035_197 569610.227 597797.6505 585921.9563 401258.7882 604181.2894 977594.4676 342681.5546 498508.9316 298290.5673 534721.8584 410279.0388 496404.7067 252443.4102 975385.516 657140.1705 624718.6625 956357.7703 440480.9661 558262.2303 425790.7812 458415.1775 395443.6432 626283.9358 308131.4375 951145.8199 758011.0439 582806.1028 575927.9038 559884.7125 358889.1824 806381.9581 777173.5275 489668.4358 656969.4816 624858.7149 290896.5503 673543.4965 625053.7879 703055.4782 796696.4585 429345.5489 813783.4779 631189.5216 955693.1466 826392.8842 342272.3389 503365.7492 473377.9645 429750.0753 734637.2529 634115.0259 468531.5764 694785.9912 815360.4163 963106.7198 950045.8985 709112.3203 504717.7593 565405.5893 464054.1852 734106.348 279818.797 1102853.241 601176.4396 832664.5081 577508.1033 524228.4709 885335.3608 588905.6101 441040.9236 224975.7152 419315.3253 709720.108 829992.6233 243620.3789 303665.6999 766462.9396 552687.3513 375990.4481 593207.0801 476127.9302 462706.669 794307.4187 626069.941 313543.0761 345877.1816 408915.8072 410704.7796 495036.1449 679657.1047 651152.5906 590590.088 725750.425 460502.0334 832175.7648 423002.7248 640328.8116 346454.448 460396.8346 759217.5163 732220.6276 540945.1457 866588.0129 661493.3453 669966.2765 586544.3538 804687.8173 689672.109 507452.3543 670812.6538 810217.934 457156.516 516237.3766 776450.3669 598642.9682 618408.8443 380505.6108 639106.9226 558947.0291 642458.5085 866835.9896 652012.2244 243886.7604 470232.4502 510364.1294 413268.7199 489930.8196 933179.7504 474482.3154 904197.3524 678764.868 536668.4813 727400.5179 740519.5343 561367.4305 558901.2332 593462.2577 569663.284 283359.1474 459697.0045 971696.1891 649456.1313 237026.1862 653969.9169 675091.3534 651154.931 496564.4415 672308.2719 314002.548 791765.5954 598477.0861 1059488.277 777298.1805 958497.0312 367726.0929 792394.5824 654868.6616 706138.9432 819034.6423 859200.4172 862805.1613 926786.2529 607631.5904 536782.9288 632460.196 751898.6427 734916.3481 718153.451 435352.5314 549449.9305 603519.6676 240887.9659 639156.0945 433236.5562 465240.102 462003.6323 551112.1517 367877.4629 370549.0552 374471.4984 525051.2159 491682.4904 531574.3745 806891.559 517271.1516 283907.6895 566739.5954 462516.5096 760872.2153 534670.8714 573637.4394 137.035_197 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 137.035 197 3;3;3 137.8911_25.2 5738829.678 535904.6459 664885.4014 1126081.075 2128158.682 1882725.755 5396535.462 3582281.34 4205256.854 2049564.861 1570876.183 3647988.684 3552400.315 1932767.422 3080055.763 2209368.282 5106758.129 4290824.266 3260305.729 2764850.406 2625802.294 2642436.223 4422036.299 2904106.634 1535796.693 2052897.447 4651889.524 2445838.914 2153080.746 989649.0839 3194563.244 3002999.613 2200158.977 1854693.21 1298246.928 2998532.625 3122133.069 1926852.492 4961485.643 2098850.829 1547048.264 4010573.53 1946507.174 2766746.65 1639037.591 1657294.825 976511.1631 828872.636 918131.2082 1615325.51 2413206.75 2761358.258 5476643.408 4697395.265 4175753.274 5985660.707 6569487.145 5016556.232 1726102.941 4740436.041 3242825.156 2977535.492 2647693.392 4879622.462 3002561.355 3276858.19 2629842.47 2241897.942 5225785.192 3265762.073 2262509.799 2756687.534 3349557.775 2553533.949 2778589.565 1436059.586 1972790.132 2283557.534 1132304.28 1876168.829 2044046.429 1273365.859 1114302.246 1923248.693 1669820.148 2600534.251 1873371.546 3091724.955 1009908.996 1180342.329 1718462.931 1802209.121 2048147.909 834455.7787 1039502.266 1405071.395 2768182.609 2540568.668 3123127.47 3164670.485 6276263.943 6773666.88 2434756.527 5172900.399 5747237.64 1628944.017 2329112.39 1481555.46 2011635.886 3381089.759 2704763.745 2237387.292 1604032.503 1418524.829 4509174.767 4353875.275 1929933.31 1597263.535 2251398.181 2904344.768 4417627.36 3709548.719 938564.6947 1699986.787 1582494.118 4483923.235 1281017.175 3657858.931 1502241.128 2296111.582 2212887.608 1963082.083 2018010.393 2463766.629 1520148.199 1753895.377 1672616.655 1815221.909 2025848.181 991981.9616 2962380.672 2683782.148 1149471.198 1428731.722 2816857.873 3949457.586 1458981.612 1790683.24 5019173.08 7244241.724 1531261.814 6291994.225 6221440.027 3393758.593 2502803.817 3028395.244 2465824.131 1710236.516 2985805.137 1719845.615 1711333.892 1494322.906 1108280.213 1935765.684 1790810.42 1625813.725 1290737.608 2844745.191 2680620.582 3149931.36 4958617.593 2118107.205 3604884.207 2630960.521 1230092.086 2030958.74 2622763.718 3210154.97 1182146.118 2958105.498 1091291.489 1976265.611 2482576.665 1094479.852 2763224.509 3259957.553 2762333.043 1282813.736 1365852.494 2034389.754 3362524.986 137.8911_25.2 - - - - - 137.8911 25.2 4 137.8912_151.1 3895171.584 1885510.309 1952993.558 2613209.343 4197960.037 2714455.087 3056066.494 3885514.504 3757464.278 3866641.668 4011289.165 3625528.427 3228228.531 3097248.492 3205452.249 2921799.268 2781089.924 2767750.762 2570995.086 2600657.156 2200508.114 1669600.4 1192648.706 566189.3184 985910.4672 3344282.329 4102398.046 1778623.022 1572880.929 2183604.59 2043824.325 2235175.301 4140419.956 2296977.611 1636190.59 2046927.197 2183353.208 1603488.493 3747896.776 5923175.26 2614580.216 912372.4903 5035743.03 6547842.617 3841166.318 2994829.792 771298.268 589169.6138 1044646.487 1049180.089 1028649.255 1564495.362 2340822.654 3444508.458 2334214.405 2370943.995 2513490.568 2581057.204 4727457.395 2813267.297 2555732.047 2229096.064 2384095.344 2548247.083 2537818.329 1109075.312 1805511.386 3922699.836 3481118.454 2844108.376 1591553.784 2970012.251 1557355.686 1432190.473 1872932.524 1533850.349 2428862.731 1484488.739 3270093.628 1981123.091 3428461.715 2777354.548 5847259.434 2955457.103 2891024.74 3134673.081 2950215.736 4782189.74 2563202.12 4356060.851 3949219.696 4099621.029 5279692.741 3964539.566 792399.0125 1935330.387 3050050.828 1328669.415 972888.2709 1919981.032 172905.6844 1179571.808 3996144.573 3046334.006 4093551.342 2695994.988 2583192.582 2900266.392 4194802.171 4114747.018 2021076.529 3305279.406 2817078.847 4148195.131 3802249.442 4190325.702 2249969.203 4277394.442 4228585.61 4376999.677 0 0 3936304.335 3193777.29 4145665.495 4540572.991 4199760.567 1949617.509 4003064.213 4839675.248 3715423.19 3087934.984 1862335.103 2817290.574 4719150.358 2896471.662 3369507.986 4263261.406 3269832.914 4504942.07 3595136.354 3507002.607 460849.0556 500874.5538 1534830.702 757486.8745 446419.5036 1729101.01 901653.41 2493192.714 2867702.979 2981908.819 3920919.261 3682862.991 4473915.354 4809064.797 2869680.268 3214648.471 3935682.81 3204791.605 3799098.84 6123256.258 6834134.459 6159696.908 5214839.161 2135278 4565026.201 1645952.214 1337634.326 3003774.183 2731814.471 1861570.674 1113918.795 1414530.406 1760624.711 1407876.457 2813349.629 1627076.099 2582120.608 2712290.047 2837442.488 2733629.943 3347238.888 3543996.891 3836143.604 2868860.573 2429055.75 1940174.871 1409910.468 1568787.484 3298893.789 137.8912_151.1 - - - - - 137.8912 151.1 4 138.0189_285.3 625381.0987 652832.0105 591958.3506 545056.3045 585399.3844 679829.2474 812883.3776 513441.816 613906.1281 558120.5686 585101.3472 695002.3128 796691.3325 1004494.849 708092.6953 760940.1013 797403.688 708312.7348 541717.4287 542682.0246 521464.492 443033.8265 784151.5854 680672.911 770659.0494 646380.0229 719941.9119 854741.6889 815141.7342 715618.7619 691561.1096 404839.978 463252.7734 424216.6923 432650.8243 420565.8255 465056.0239 455824.3829 511253.5857 482837.0046 485294.2913 674565.8309 499596.8589 549723.6465 627283.4565 599765.2805 467505.4393 1159326.808 723131.5903 488437.579 839464.4988 969158.6202 608358.9581 637791.8086 803761.3823 594583.7769 731585.2539 583543.1326 409186.8631 730181.212 597181.7826 653097.0005 672518.4724 676276.407 527075.5305 522776.1655 416291.1824 459885.3354 519495.5035 350408.4011 520033.8043 325531.1562 529938.7746 552169.8953 470171.7326 642223.7928 686724.7638 753923.1742 643195.9423 561359.7392 697676.2128 651181.2597 604534.9096 526178.884 488661.7406 453801.6752 857717.0443 782288.0296 317969.1247 868347.3123 523106.3442 584366.2322 632196.766 960990.609 493621.0719 773005.8609 1228752.247 502179.402 462367.0461 1262305.37 221585.1098 494125.7269 744190.4538 330710.3738 381526.8757 552332.3597 554084.5914 658266.08 627827.3623 616480.9047 859512.9536 635531.0067 689353.7943 689419.7034 707238.018 984291.3295 373643.0204 503672.1538 710680.135 571378.0084 442039.1391 571292.8016 634346.7213 558387.0893 553741.3891 737652.9846 889826.6815 686548.2047 953820.548 770229.8882 575246.7532 726192.819 614706.1095 514202.17 558108.6085 621384.8972 740697.2721 563263.4713 656612.415 1101976.759 607929.6456 719800.8249 660961.2273 1003339.056 456071.2436 753904.0474 579763.0723 783385.1613 528695.9923 339573.2831 482642.6125 474241.9205 566491.8402 464695.3282 703058.6648 690659.0715 616144.6331 724718.8393 776660.6499 399710.7853 460506.5772 628912.7945 550839.7576 776754.0287 450227.1776 579700.3044 757950.5658 471501.1595 740673.9392 638814.9684 552950.6754 592260.3733 513026.2852 627839.2474 593791.5385 482366.4957 496848.5603 620280.8199 897012.9547 842509.4106 666215.4663 639107.1637 519122.4994 687935.3166 635892.0879 733322.0582 520753.8459 1076348.513 1309768.647 640771.5947 851247.7506 138.0189_285.3 C00870;C01020;C01988;C14418;C18620 4-Nitrophenol;p-Nitrophenol;PNP;Niphen;4-Hydroxynitrobenzene;6-Hydroxynicotinate;6-Hydroxynicotinic acid;2-Nitrophenol;o-Nitrophenol;3-Nitrophenol;m-Hydroxynitrobenzene;3-Hydroxypicolinic acid M-H;M-H;M-H;M-H;M-H Multiple InChIKey=BTJIUGUIPKRLHP-UHFFFAOYSA-N;InChIKey=BLHCMGRVFXRYRN-UHFFFAOYSA-N;NA;NA;InChIKey=BRARRAHGNDUELT-UHFFFAOYSA-N 138.0189 285.3 3;3;3;3;3 138.0271_35 13551224.39 0 3938508.466 3511710.335 664037.77 846417.2522 329877.3348 0 0 0 0 0 238646.7436 0 11570692.94 0 0 425519.3145 30859.67172 156637.0739 0 29221802 0 0 462830.9583 1136702.207 0 0 0 0 0 496365.671 23784707.11 0 0 0 634533.4575 0 867934.3047 0 0 619037.5268 0 0 0 467503.0341 5436335.253 4177875.829 0 0 13204687.29 18517857.31 2889442.447 2275686.593 0 0 2783716.055 0 0 2433269.243 0 0 0 3274484.546 0 0 3058023.402 0 0 0 1640552.42 0 2314784.678 2537012.278 0 0 0 0 1940976.682 0 0 961925.1713 0 4506806.721 0 0 0 0 0 0 0 0 0 2534381.585 15585745.1 15864173.25 0 2264079.505 5158624.843 5158186.948 735137.4284 705707.9019 419628.9664 0 0 0 0 0 0 0 0 0 0 32999833.16 0 0 2232383.51 0 0 0 521202.0414 756041.7801 0 0 0 0 1449373.235 1653518.539 823438.2568 0 0 1374795.016 1890330.118 0 882001.151 18948371.64 5630998.622 0 0 0 1260299.223 0 3728947.596 3424779.786 1538573.914 0 6568510.361 6553451.869 811177.8578 580627.3978 0 0 0 0 0 0 0 0 738407.5351 0 0 0 0 1837065.15 0 0 0 498310.3094 1130143.233 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1225972.318 1005951.414 1755622.447 1485216.682 9417697.906 6737569.357 0 30204815.97 138.0271_35 C00805 Salicylate;o-Hydroxybenzoic acid;Salicylic acid M_[-0] Unique InChIKey=YGSDEFSMJLZEOE-UHFFFAOYSA-N 138.0271 35 1 138.0554_133.8 573759.8281 373324.0421 584641.4767 151613.026 661390.3342 310892.0264 240029.3076 425939.1693 76197.92716 298585.4966 164484.7025 0 419032.8955 251784.1095 0 140205.5506 742201.9443 100901.4852 334029.0265 301146.9125 225955.251 0 0 474392.6198 189446.3369 0 308404.2575 588150.0048 0 412665.8672 267448.7529 452949.4995 0 161553.4916 299783.1957 184575.6523 194766.7048 386749.6311 109572.4771 153244.4931 417933.4964 518117.0624 329109.0359 0 454083.5377 422083.9388 402841.4892 330074.5599 250922.1905 228948.3514 173171.0178 140646.1564 178790.8366 196791.942 190605.6431 230882.4749 174332.3969 276255.0026 269821.259 219807.3779 202991.4549 418648.8481 2303543.686 194135.9389 238508.0079 308146.2281 271017.5736 186243.9548 207270.7823 231044.3005 215174.1702 228143.5678 130753.7076 217885.0203 210206.9936 256009.246 257153.0669 249040.7901 204887.5657 227471.6477 229021.2997 218798.9547 161240.2725 219847.2008 165357.4123 180223.4637 240462.7669 205683.6607 295575.783 169467.1306 278127.7627 173301.1661 197190.1705 205647.8201 223297.8509 218490.6897 183900.742 239107.6923 0 181131.5637 518707.7136 244266.5869 288590.7533 270793.0477 412304.5276 229974.9008 282570.4395 410874.6594 328761.7427 0 101286.7591 221462.1562 247560.9683 563570.5949 276977.7745 371415.5432 510636.6103 246923.868 302766.126 665913.3049 208691.2902 62229.93002 210939.7252 0 387779.0078 0 310659.6983 364225.536 146655.9974 253462.345 526552.3118 118432.06 394583.7814 226437.398 372385.4049 0 209277.6673 0 410632.4126 702436.5999 294664.4138 245768.1672 388219.7745 543740.465 542640.2973 255465.1821 0 230163.4711 408031.7811 452098.3301 180182.6504 284561.8399 773329.7185 0 239267.8006 216479.5221 189394.1418 119514.8702 0 305979.1552 266117.6019 444846.3066 348399.3084 0 220707.1016 259580.7288 417844.176 271902.5708 174316.2031 268959.6052 334845.5478 554810.7543 107961.7594 98149.80741 516443.2676 136318.9118 326579.0292 392797.085 199251.2612 252246.7839 383437.2497 441320.593 360633.4726 378456.8803 571603.2827 232737.5697 493167.4469 495092.375 233695.3841 189809.9475 262969.1689 138.0554_133.8 C12110 Gabaculine;3-Amino-23-dihydrobenzoic acid M-H Unique NA 138.0554 133.8 3 138.8748_26.9 2928012.557 2318351.399 1382485.478 2712917.554 448099.5302 3829695.266 4246298.651 774161.1112 809851.9907 1507823.191 1518103.708 3153780.177 5122051.133 5725084.664 2641185.234 4416608.314 7038000.935 2164445.437 3286839.371 2329075.31 536564.0844 853973.3406 404951.8225 2750666.488 0 699809.0196 3200449.549 1284928.036 5131148.111 653757.3783 2652007.641 953767.2639 1948933.158 533100.0076 3541634.054 1991642.507 1247655.854 488104.7713 3011141.59 377451.3071 2823808.607 281983.7036 4999480.779 475411.8626 186143.1957 0 4320934.905 3005957.433 1758105.26 2886224.009 2043458.686 1130611.26 648286.4601 1038889.268 4548940.135 4991689.108 2222249.074 1402617.508 3219252.709 1727434.616 2844937.762 4151827.904 2034169.83 1505083.9 0 2722733.699 4162896.491 2920700.849 2472415.015 2313519.075 5793640.897 2061174.402 0 0 6001477.433 2576648.67 4491004.434 2290821.174 1981563.788 2632034.144 7358376.45 1620081.023 1974754.014 510453.5462 2948721.441 1863796.401 5895892.386 3055360.831 3206815.86 2121029.925 2227380.517 1551786.72 0 0 498181.7246 341903.122 1198977.075 2669482.714 325595.8416 1327101.887 0 0 1314453.318 3487458.84 2296688.574 3665395.099 2692108.353 2739377.724 3101508.413 1070380.315 1896204.052 1321849.399 0 3361196.223 3490415.994 5715031.23 3744695.197 3396926 3258132.911 4824161.891 0 0 3497350.45 6148259.776 4859512.813 0 3454504.192 4367687.944 4125542.525 4030792.485 3324200.008 4174886.513 3982142.279 3091766.865 204375.089 2608056.42 2415544.681 2843824.226 4158654.973 0 0 0 209253.097 194115.3913 961366.6949 2714006.29 1259644.157 1712231.362 645517.0025 1140942.536 1133568.543 3193707.577 2460811.361 2351096.17 2317834.847 3653130.866 821367.5459 749169.0902 5707577.069 4098153.643 937300.3076 2417206.474 2651164.218 3613111.816 5093024.405 4224713.855 3652248.376 639034.1708 648992.6892 849704.8456 2292895.84 4433996.889 7501697.132 972062.9552 1278753.851 6902595.104 1436437.243 5037554.398 801221.537 862441.8581 738186.4597 868221.3956 2947259.776 690262.254 890454.8075 624315.2494 0 1216699.853 1090756.87 2811328.73 3344857.719 138.8748_26.9 - - - - - 138.8748 26.9 4 138.8893_20.6 404269.9215 151153.3397 428085.915 283783.8591 611487.8552 540560.2986 370371.1097 330981.4558 337123.6196 468054.5801 393991.8123 491066.1861 370841.3914 379157.6184 360852.5239 319834.5659 352687.7794 603600.2127 196015.8901 411472.9901 342263.4659 301246.5635 1451099.536 289356.5124 284289.5043 465982.385 283487.7559 399831.0113 283203.7923 257612.7625 279693.8336 205330.2121 343967.7752 562591.7552 289742.8717 454974.3099 319964.408 273556.4201 489511.7758 321894.0935 360451.3858 371572.9407 371256.2527 436497.6762 448311.1943 533467.543 211252.8056 581445.2477 142756.3573 552663.7847 236230.8463 255293.0584 1575704.658 580252.8222 570508.9964 500066.811 598853.7431 476166.5821 250875.7009 406369.7264 329980.7306 387287.7416 316794.0602 922071.7688 933994.071 362658.3119 1068928.155 240466.1208 1560487.263 218060.797 238505.579 546006.4598 597579.5973 251796.9796 207275.1005 247786.1581 521180.1719 255748.2657 256703.4405 341296.3795 239632.4071 219685.8543 257406.35 262695.2285 249577.654 237114.9696 260367.9134 232862.747 236128.5061 339550.9475 422619.4311 245673.301 265185.7229 271051.0523 210671.012 226750.1498 282745.4251 494579.3083 326408.5164 295872.3867 1645412.531 653142.3699 277972.0579 1022237.534 484197.9712 293033.383 243296.7981 275036.6867 289585.8307 588216.7481 244267.8081 248849.7614 279530.9424 284881.8343 515543.0536 449673.7648 290103.0136 291027.0069 277805.6657 560924.0985 1010947.209 392098.7419 307606.5355 260955.3748 270917.8972 300545.3723 289910.9457 320841.5482 286460.7258 319414.0435 320097.9519 596381.3014 312151.1423 263621.9843 276717.9478 276905.014 388303.7335 278966.7429 265094.5049 270115.947 307720.2423 328573.9487 406879.6345 256293.0597 278095.1014 207744.7857 686758.155 247845.5872 1171006.271 771362.4784 252159.7215 629901.6675 997818.7535 179019.7791 355363.6808 224533.1803 527266.7023 212950.2306 249921.2235 292706.1784 354363.3414 240971.3199 276724.597 369113.5784 244736.9029 235629.5889 286013.1714 990974.4691 446316.8889 349007.3004 229547.1434 271476.222 510795.1727 539990.3661 408355.0966 194017.3753 276358.6691 825344.6935 242828.217 259824.4479 264386.6227 239771.3214 278766.1618 457241.5771 532006.049 573455.4009 338458.0802 135726.4772 200784.6581 298767.4996 240685.1192 138.8893_20.6 C13827 Chloroform M+Na-2H Unique InChIKey=HEDRZPFGACZZDS-UHFFFAOYSA-N 138.8893 20.6 4 138.8894_106.9 619581.9262 268626.849 115610.5568 268036.015 852084.1865 708340.4794 671159.2901 0 718161.6064 1045369.606 1015776.843 681592.2404 614861.5198 939531.3764 876200.3007 629591.3307 377342.8094 922135.9205 1009386.375 446546.1986 111274.2238 854521.7683 600960.944 797819.8751 537946.5879 637278.7513 577470.1239 432672.0945 532072.3948 835297.1079 586047.2415 517152.4268 267167.3073 309362.1271 778610.2518 724982.6689 649716.3394 683558.0322 611246.6558 593578.9651 662973.1379 694804.8674 771362.0408 692134.0534 631368.5318 381715.0123 256578.0334 291727.6435 231389.5837 343077.1474 352130.6773 468857.027 458596.272 446835.8807 456296.8738 126305.7159 658500.5056 500306.2001 844297.808 608470.877 519990.3667 283268.7308 511884.6175 615175.2296 751623.3275 466828.6117 638245.0333 630779.1596 758923.0512 758443.3918 258250.6198 767542.0855 471689.1603 106162.6587 923693.1408 729731.0794 898497.0119 713312.8823 519129.6171 320190.9659 309646.0415 629920.0583 507396.5879 492360.0077 765639.2717 783164.1469 390184.3152 568753.1012 828045.4313 992511.2421 943200.6081 614636.2309 894982.8063 719235.6044 320407.5544 380604.6435 353158.8956 298666.2711 467922.7511 334220.2855 623565.5598 444764.8256 604775.3284 422981.1161 838718.1615 506630.5484 572635.4391 620518.2389 627172.4179 865457.8592 673611.8627 522127.1892 894333.5266 545643.3531 619208.5732 364294.5679 644028.8962 581101.0011 460679.3602 642824.7746 461006.3942 442707.4786 598960.6081 380534.301 610106.3808 588180.722 612723.5709 637089.9009 848829.2951 972900.0118 345359.0219 742408.0149 719432.4208 638031.8446 937480.2985 417178.021 646341.9966 740618.3525 951992.7779 671040.8673 406414.043 587082.7565 313097.0685 243581.9921 63689.71675 264827.2431 314842.5701 390669.4872 317082.8843 729891.8531 953433.4894 704499.1226 358348.0531 722958.1433 775389.0046 740265.7176 557920.4136 842280.9479 471508.1164 695346.3753 1028543.256 770499.1121 1158974.598 517024.4586 697532.4547 1093254.96 427123.6125 304626.4037 714047.3666 438337.282 544355.4573 405272.414 237547.1417 498716.8781 592024.5036 550945.8191 414359.2452 453678.2192 759752.6963 420507.3849 519254.343 444207.1554 734093.3809 560202.0297 832213.3014 458166.357 414377.6016 420663.4142 429497.0105 310141.2479 259278.6065 138.8894_106.9 C13827 Chloroform M+Na-2H Unique InChIKey=HEDRZPFGACZZDS-UHFFFAOYSA-N 138.8894 106.9 4 138.8952_18.4 657189.7302 0 0 0 429786.5338 390065.5354 55599.13532 70790.73502 361572.3677 99790.58843 82710.2387 63515.56555 134471.2175 64295.24634 62601.30971 106125.8687 106475.9774 82270.6269 86088.71308 197875.2871 81217.95102 103974.1633 188064.1257 139803.8069 0 56992.09381 439125.6145 101259.5925 0 91892.52877 0 0 114560.0924 109639.3454 51214.12508 0 86597.96213 162722.5773 45734.57116 104154.2376 0 0 55067.67071 0 0 0 0 0 0 336905.1526 0 363219.4315 236707.1698 40991.0601 334824.6828 221019.5629 48383.21424 44977.82636 54024.32635 128653.3716 41548.11429 50227.64919 370951.8242 752304.3658 0 215236.1092 245017.3373 46382.77409 38399.48185 43999.15272 39808.1833 32766.62796 363824.8338 197956.3182 106370.6035 58399.3789 194580.3596 0 84520.86607 0 315791.2973 75632.62353 111683.3389 0 37832.5178 846827.7531 0 35026.52623 682014.187 59317.84264 35298.8972 0 0 0 0 0 661271.501 495178.7105 620089.8787 831522.6398 44253.95852 226294.6616 31564.88209 197627.2149 0 40375.7234 220135.0943 435861.4038 407435.7909 0 0 22648.02539 348196.0311 391375.129 39244.9916 69561.82988 49564.06842 61915.37839 35662.1168 236733.6915 453747.606 32633.78394 39689.21826 76807.05396 38109.21851 49181.96825 0 40398.11266 44848.08944 369074.5357 82616.8447 235434.5213 26819.98982 34946.40182 75255.96749 66159.25535 249442.1917 34512.70256 37758.99709 30036.03661 0 0 18601.05532 63270.74417 0 0 0 0 39844.31504 48539.53216 0 58496.37126 51516.06252 467891.6675 36277.79587 51106.5209 103685.2911 236611.5254 271846.8116 35377.82251 117099.476 64387.2088 130777.8265 361787.015 258293.096 50054.57216 0 42047.20394 49733.83998 0 0 0 0 0 0 0 0 39112.90992 0 435952.5125 0 128558.9105 0 0 0 0 0 0 0 0 0 138.8952_18.4 - - - - - 138.8952 18.4 4 138.9097_203.7 0 0 0 0 0 1808997.761 2773410.384 2912200.507 604281.7573 860169.6284 654120.4674 753632.4757 1162664.233 1000752.723 878811.7433 490151.9578 541477.009 534923.9068 887776.5995 498164.0515 635966.1733 403785.3372 552473.3559 1163752.428 669175.3249 280833.2146 746585.2414 199538.6147 368314.3279 152560.0329 415489.6159 153751.3147 960361.43 497544.4798 442645.057 419754.8257 596718.3008 315569.7315 377529.0115 387855.5582 441443.519 297721.5416 147761.7704 765802.2221 430906.5915 402340.5464 0 0 0 0 0 0 0 0 0 0 2623869.011 2469114.806 259161.0358 1204112.194 894516.4884 1064974.603 503467.9633 163302.7904 269914.054 454971.607 2732997.83 0 546845.7576 859397.9997 250751.173 286481.6971 309066.4387 3194842.875 329609.9086 268618.2617 1322978.202 231075.0898 927611.7799 888099.2498 204422.4181 706469.1336 483329.4406 321796.6986 0 1291987.251 390098.9288 358388.8409 332151.115 574948.6244 473271.1393 322525.8341 1364678.523 217687.2236 0 0 0 0 0 0 0 0 0 410301.056 0 0 789606.2278 339239.222 372076.8792 357632.8871 0 1440233.944 329543.8177 300447.2589 354473.8522 0 490185.7163 0 412301.7574 331438.7834 3232751.679 1916377.905 333540.6682 272555.3835 572699.9052 1589996.861 280976.7865 0 234892.3715 332083.1297 423311.5122 0 0 0 382614.6514 288402.2876 0 0 815380.6994 0 1563034.052 1961750.932 0 0 0 0 429886.5604 0 0 254530.8882 197234.6061 0 321680.1629 459962.575 0 0 402940.9025 437583.3376 571925.8246 0 0 0 4188619.484 0 0 0 0 2994972.667 0 296395.2669 370093.3543 265409.4754 0 217548.3939 0 283692.5011 330959.0769 165161.3606 1124825.957 277495.7667 375635.4579 223799.8574 283226.9174 166053.9864 225156.1398 279561.2164 0 0 0 0 233531.0582 138.9097_203.7 - - - - - 138.9097 203.7 4 138.9098_158.7 4212136.142 2321110.11 2233989.134 2228360.02 4212591.509 4185062.803 5238627.614 6997255.208 3552442.352 3338908.318 4395692.354 1879812.571 2933960.068 1581956.519 2558510.875 947604.7562 1902163.4 4086035.991 3556673.708 3687544.086 3227442.304 2146502.488 2580213.867 2187271.015 1984023.226 816464.1404 3049619.586 2147459.562 1860911.978 341393.7492 929246.7033 1957447.005 1962847.633 1851801.888 3062283.603 1436334.319 2152895.06 1051084.07 1948568.153 2434108.542 1897986.872 1557666.309 1322164.321 653142.2767 1281707.783 1992916.529 1079774.019 1151425.138 1064391.565 2292922.653 1880469.202 1889302.746 4259696.325 4409519.243 2889207.629 3228695.363 4037194.86 3231946.98 3538083.521 1685435.512 2501240.318 3841650.564 4308317.697 2271290.317 2397766.828 3274590.403 3659166.45 3241501.316 1285680.236 3351252.816 1448666.818 2207312.114 3081925.334 3031219.647 2380941.559 2129961.852 1243403.475 2474639.785 1735684.662 790344.7267 754480.9685 534234.6179 1521560.563 1183458.553 1513039.97 1808635.698 2317192.519 2455783.553 2344588.321 2071527.977 2757625.781 3264716.134 2209890.206 1649110.562 997326.4389 1161193.511 939916.2816 973843.1621 891438.5912 995845.0769 2787306.57 2857176.275 2405856.488 3264075.554 3113160.717 3743551.606 3364657.073 3594347.153 3156554.905 1185140.824 1463030.476 1768589.973 1480158.377 1582557.68 1637397.801 0 3048689.772 3501190.071 2595675.645 3910359.018 4783811.55 4610918.417 3721668.233 3910340.301 3650568.772 3592540.51 4095760.501 2856990.887 2271495.116 0 2291592.346 2478708.224 3349090.711 4035484.854 3286554.977 4122022.777 4086981.081 4119441.159 3827135.353 4237217.425 3420648.74 0 958397.5692 690521.772 667018.0353 1145161.296 1436159.318 1396212.123 3320229.618 3298294.347 3435475.473 4283785.623 3793125.931 4153309.455 4067002.083 3732613.864 2545892.207 1671075.914 2656812.334 2662706.774 4247832.939 4788177.032 4990301.128 4393554.594 4261194.193 2990447.592 4640596.784 5167490.669 4630210.22 1462486.247 1158412.144 1141845.444 1490556.132 0 2599875.129 0 2054412.579 1698643.214 2374325.8 0 2345370.049 2218553.248 1840593.788 1501154.612 1577051.351 1717036.85 2391796.418 1332994.841 1334341.17 1362225.822 2308669.114 138.9098_158.7 - - - - - 138.9098 158.7 4 138.9203_29 0 0 662535.8096 256285.2132 12692355.5 12062677.43 8743667.093 13364613.58 12278379 16966142.15 14944801.48 11733559.07 11964483.47 15679196 9318178.382 14104653.93 10466205.8 8585741.576 11890341.11 9696825.978 12568947.13 17839876.89 10175765.01 10626278.23 13432637.52 13842343.12 11097725.03 10910404.79 13662632.51 12461941.24 13274476.41 13034342.9 13296856.72 11997488.14 16273160.7 13181041.39 12582860.76 14114824.48 10227094.8 11271887.31 11580783.32 14714167.37 14450957.53 12920559.04 14059324.05 13727979.51 188001.6374 295927.825 127907.1523 896605.2337 1163108.758 1297746.655 7478563.596 7840021.763 16962944.52 6687629.422 11490368.14 13316700.21 12858316.24 13500424.07 5665291.294 10043492.37 13574641.6 12725688.96 13478611.99 10656144.53 10913667.53 12299279.04 10917477.21 11892632.07 11213423.08 14647409.74 5963235.431 6491828.052 13070544.41 14520113.06 11179447.92 8312697.353 12425916.3 13613683.01 9359642.644 11057015.9 15775229.63 18437454.57 12758935.28 15260173.16 13339733.68 14329409.32 11276810.65 18280676.07 9981677.07 11525069.3 15202101.45 14262033.8 517287.7717 621394.5663 193626.8022 1314101.42 1829736.882 1805499.627 5754065.787 5895593.781 15142266.67 7517922.093 12407645.76 12144028.91 12436142.18 13259529.35 13529141.65 9332030.119 11066592.48 8644914.705 17541870.2 10439966.67 9687136.45 9493785.219 10771272.72 11427086.04 13488676.52 11794883.9 4766887.066 4656536.996 12301489.71 10970673.97 11808468.13 13830731.1 12552013.54 13983393.44 24670861.69 13981708.33 19276911.49 11747574.3 13384154.75 11157301.14 15983756.48 12192938.34 11987671.27 12590099.73 13510752.13 14676641.08 13769064.31 12169085.52 1782970.336 1867087.627 1112899.423 2411560.941 3407695.815 3007820.107 5266064.259 5518503.902 14036544.03 6721037.982 6655703.385 6608042.588 12299671.25 16825308.86 12242985.15 11721128.6 9229941.391 14433454.13 16360046.27 17191349.9 16187607.34 13938888.97 12523490.19 14261909.37 10062104.44 5307920.709 5349193.792 15271919.15 12127916.42 13095833.52 6522368.872 13292426.1 16395586.74 19136194.43 13474807.15 11160010.47 20123537.35 12482520.58 15588788.69 14429526.44 11218630.6 9718031.492 13108056.82 13222210.34 13101023.26 3710104.86 3880686.902 2537948.282 2768964.316 138.9203_29 - - - - - 138.9203 29 4 138.9327_50.5 773132.5034 527908.8856 713674.5218 731628.0196 489685.688 378013.9878 702793.5979 661299.2449 467787.342 578531.5484 433570.0435 379115.8366 784261.8965 791235.8292 461071.7427 755479.4613 613284.7087 733058.317 599040.6531 779189.6061 587994.9717 173498.2594 848478.6494 600789.8014 535361.4947 375644.7328 762860.4889 304777.9636 588432.9919 698007.367 543515.5227 388174.5644 335395.1251 372776.94 596969.7211 366921.7851 575792.7889 406526.8925 623554.8569 832983.4501 437544.4839 764241.4657 194918.5955 462737.7125 491132.781 486494.7785 487969.8644 0 568697.2876 198567.0836 657768.0559 372600.196 873906.1061 817923.4055 584316.6924 627129.7496 528616.8957 464261.0174 498344.9025 555684.5092 357856.0942 560501.6123 636275.9683 789367.7525 752040.7928 673624.4252 784361.4736 694736.0116 578902.8258 689028.9224 648794.2451 694931.6365 755532.8056 712751.5644 503006.3655 489181.056 630443.7652 735565.3027 562079.9402 561342.1547 686576.0866 655746.4548 805381.0518 311240.1741 690548.7778 476833.8973 624269.7558 320672.3062 326508.3788 269296.6806 614046.0951 756550.0553 825557.0779 558647.2598 296048.0697 451009.2545 554661.2403 711424.8559 694163.7129 595045.2988 806884.5579 848097.7786 490363.8995 575696.8631 720608.3404 438059.569 602210.5419 549831.4618 554656.0007 235252.9543 797741.6327 699524.9076 489716.2923 305616.5398 803440.7093 563580.3754 743521.9673 749836.4718 328256.6432 558637.8459 761386.471 788477.7 987783.1469 750833.3577 402918.1679 304054.8413 489591.2626 482083.1095 323739.1478 214082.7045 648587.1891 413312.7313 368358.6746 562134.9914 458829.2543 465460.8584 782069.3394 642601.8513 123992.9124 586459.1414 587987.6551 559151.3729 373530.8163 442780.0282 409422.731 467054.918 439445.8348 527240.8832 896961.3317 889169.5207 297665.1877 809233.3221 829321.6645 857105.9961 765778.6552 320925.4888 656017.083 615356.188 777035.7198 402888.1557 330424.6048 547449.0941 349111.3249 231540.0889 298607.7396 360430.3276 323728.0049 809735.7493 859912.1557 340712.1563 597270.9961 487317.4158 769066.4744 457899.7405 874852.8968 445688.465 343842.2156 423508.8013 207698.8451 517118.3785 617995.8434 854575.6432 507815.2783 574775.8125 602275.4111 434391.6871 607911.5946 460714.4621 0 343127.3772 736270.6231 138.9327_50.5 - - - - - 138.9327 50.5 4 138.9699_27.9 0 0 0 0 19104838.36 16307048.52 6487121.884 4123760.498 10056532.9 11031836.31 5384044.874 11862955.22 6474923.716 6582747.097 5519678.219 5826207.594 4402774.974 2228193.451 5629203.432 2659707.323 6005754.629 5618960.889 3861414.022 5536359.026 16716610.52 15529106.72 7708711.682 8503897.849 4299051.409 12616626.63 6019708.471 9468370.957 12759841.49 3841846.147 4530334.634 18972049.15 11622528.11 8193576.055 5493701.253 7162966.524 7340278.524 5957522.197 2017481.885 3298201.537 15788559.25 15953228.82 0 0 0 0 0 0 4556953.645 4917470.237 6825393.196 2421585.187 3506810.918 3991679.306 6152066.61 7809604.128 6096354.44 9033944.66 17899883.95 11731491.85 5150622.013 7659765.766 3387871.253 5458359.515 13287348.1 5954181.57 4291775.166 17265966.46 3742020.841 4735340.176 18083809.81 4495436.266 4566013.464 3139831.923 5657471.935 15971703.27 5991577.119 5303551.569 5742856.746 16021581.96 3779462.765 10142424.35 12192015.36 6376349.365 7867390.344 8711264.396 4145188.323 7869080.144 13837514.93 15911181.4 0 0 0 672132.243 671243.4309 632233.7079 4869609.737 4373198.089 11592064.15 6889602.26 5917490.38 3649656.016 7692429.615 7486550.059 2121731.858 25852646.42 17666699.02 1347317.246 18959506.88 5329601.825 7920249.274 5308686.088 5022967.175 9644304.904 6146680.604 4969771.236 5044578.47 3754272.246 3159454.987 4869857.925 8018538.695 8864470.079 6167326.022 5702902.521 8251026.495 9537806.716 10953053.68 5603336.593 7553328.739 5616214.292 12472641.82 6325477.276 3910673.539 7713927.881 1511642.76 9227358.75 14821038.37 12895903.72 759474.1386 700061.6523 1090812.944 0 0 1456198.502 4744347.636 3370180.453 11518431.48 4223959.973 4547578.405 5477391.111 7024835.24 6669602.905 6968284.168 2723373.719 955061.6051 7942538.398 16006657.65 14076662.23 12131152.36 6490665.569 11678238.59 11643848.5 5499302.284 4081620.162 4756195.849 11532694.45 7198867.195 5372873.282 1393704.458 8479946.548 11137353.66 18662835.54 9087310.869 3904745.302 5757758.917 9432495.337 9571430.654 10858628.72 5698498.587 8456640.931 16644637.8 17029243.24 9307895.279 0 0 898789.7397 0 138.9699_27.9 C14179 Sulfoacetate;Sulfoacetic acid M-H Unique NA 138.9699 27.9 3 139.0001_98.2 660137.9387 308423.8454 398949.297 380155.2388 743532.6358 822999.0667 482927.8509 129601.1302 622568.9719 681185.9306 971893.3805 920209.2947 587139.4656 789802.8549 264284.7885 447600.0514 270057.6079 452084.3008 599233.6404 834173.1991 879172.934 608572.5818 439320.7334 727824.8901 500798.4623 702454.3583 235727.9396 938126.0785 606614.1936 302989.1267 468953.5894 631641.0925 469961.721 358447.0036 270741.2565 972915.5553 756528.5543 622563.6526 490083.9256 483797.6783 437378.7289 460164.4607 714057.4467 616228.6795 598251.6802 477078.0067 350679.8368 332007.0608 261293.7995 320760.5869 255101.7116 355171.942 574916.3306 570721 633912.2769 604179.852 746108.7808 651143.2137 566843.0174 1512191.298 348160.6652 745470.4108 710456.0487 609683.6114 522324.7504 400468.6529 615084.0374 822400.4194 802066.2698 683725.3404 387285.6246 458022.0668 496421.1675 529283.2125 575656.1968 837503.6094 116477.1511 630986.3381 642336.4639 347903.2505 380766.9029 505498.4208 697504.4868 461170.7463 360310.1312 860525.3424 612379.0022 479339.9491 610077.6556 784696.6368 580234.5493 689678.255 751012.9775 688125.5004 213694.4649 256047.3258 129406.6685 120604.3456 313903.5537 236949.8962 455244.1514 478900.948 690881.5094 193396.0896 336670.8576 275345.9988 611987.414 389624.256 499951.4406 805664.1802 0 868562.9498 552780.9919 799820.8045 429852.9943 478144.829 495752.1724 788762.8153 669743.2709 661663.6282 497708.6553 473983.1662 697623.4031 395601.5068 486819.1382 643577.4429 378640.9761 418090.5308 758901.1299 702868.6024 703694.4167 543335.2709 629883.5667 552374.8537 1128655.843 716695.8524 919828.1171 654159.0973 1237857.373 491532.3466 642502.4303 617564.0421 232264.2651 245006.9757 0 624239.1907 220084.3512 241415.1384 450354.9004 394791.1923 800149.7183 342579.3905 456628.2146 474245.1827 854654.5049 585484.3764 492605.4367 480929.7723 626119.2389 761729.0505 753202.1465 981450.2554 878687.8911 480634.5463 694860.8463 595283.3151 540226.5223 470117.4777 285592.7123 409211.6987 527008.2786 462830.3328 219284.5832 827741.0044 801374.289 706518.4744 416395.372 546157.6213 0 822433.1075 842397.8814 590237.4194 446628.9779 867491.1383 553549.1869 558463.6073 556943.8107 259410.1571 262558.2056 347574.4998 714392.2741 139.0001_98.2 C00042;C02170;C10900 Succinate;Succinic acid;Butanedionic acid;Ethylenesuccinic acid;Methylmalonate;Methylmalonic acid;Methyl oxalate M+Na-2H;M+Na-2H;M+Na-2H Multiple InChIKey=KDYFGRWQOYBRFD-UHFFFAOYSA-N;InChIKey=ZIYVHBGGAOATLY-UHFFFAOYSA-N;NA 139.0001 98.2 4;4;4 139.0254_20.4 267804.1966 303991.7522 2248924.645 389588.6668 0 0 0 35194.82998 150597.6083 878929.0381 0 0 91156.07361 0 0 74166.65453 321755.3414 0 0 0 0 0 0 530118.1777 0 0 106580.4581 65946.50059 0 0 68482.33849 0 97527.38776 164445.4978 78369.04715 248730.3208 0 0 0 42409.25767 0 0 0 54154.73254 0 94314.74888 888642.0345 1237588.345 1820964.798 1355348.737 832675.7321 788507.6396 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 916759.3481 933961.4537 1305855.414 1344870.442 1009543.013 1033215.275 1298621.205 0 0 0 55163.23353 0 0 0 0 244693.4325 0 0 0 0 0 0 0 0 0 0 0 0 1602756.912 0 0 0 0 0 534861.125 620631.641 0 0 0 0 0 0 0 0 0 0 0 0 1084439.184 1244170.124 1867785.484 1236218.413 1002548.119 1322155.852 0 0 0 0 0 0 68211.73905 0 0 0 0 0 0 0 0 0 0 119349.1037 0 669934.0962 0 0 0 0 0 0 0 0 0 0 0 0 473506.4394 0 0 0 0 0 0 1094067.285 992430.522 1454800.581 1953593.353 139.0254_20.4 C01551;C02348;C02350;C12540;C12616 Allantoin;5-Ureidohydantoin;Glyoxyldiureide;(R)(-)-Allantoin;(R)-Allantoin;(S)-Allantoin;(S)()-Allantoin;Sulfamonomethoxine;Sulfamethopyrazine;Sulfalene M-H2O-H;M-H2O-H;M-H2O-H;M-2H;M-2H Multiple InChIKey=POJWUDADGALRAB-UHFFFAOYSA-N;NA;NA;NA;InChIKey=KXRZBTAEDBELFD-UHFFFAOYSA-N 139.0254 20.4 4;4;4;4;4 139.0394_148.7 554486.5065 423237.3298 291695.6018 195778.0013 300455.2096 220355.2752 172042.4433 101319.2958 205853.644 321398.314 261859.2368 180428.4171 220161.33 266276.612 499581.9161 267423.3535 287307.6303 202346.8903 336479.7015 145898.164 320204.0515 266994.4763 299378.8586 86247.11551 207877.7422 393523.9254 212854.6773 159805.04 224544.5495 187670.0254 237069.0094 111242.8713 140850.5414 342455.1718 87108.73088 408161.2884 204247.7308 367652.8919 242820.834 263029.1448 336236.1563 197219.076 247990.5262 311268.9131 196333.9971 247667.6803 117352.5886 209257.9306 205338.6351 212697.6593 204884.3238 208926.1182 203638.327 263583.1454 247241.4422 319531.7245 241671.3934 224547.8642 262982.6168 341655.2467 229520.1547 328667.7003 485895.0707 329455.0669 259763.5866 206958.0096 419120.6633 217227.3254 167620.1556 420072.0902 220694.7546 213363.7504 130740.1288 220502.0684 206395.9567 337250.2418 346426.8479 207853.4159 257680.6666 173314.5579 255348.4241 235913.891 252267.5986 185435.9395 133241.9721 302597.1879 309712.4205 217260.5684 260920.9354 297615.9711 157828.5541 154662.4664 296581.1289 84852.78882 407056.8414 234068.2891 275199.4181 62099.89371 255254.0206 290300.7602 222807.0427 360834.1937 337292.2524 327317.7608 318473.9511 317390.5643 365502.1062 218653.8764 254422.874 248224.6547 331724.2673 326375.5259 180368.3417 127176.797 105841.592 240456.166 244296.9649 301846.9877 155149.8088 160403.5935 357919.4981 151333.9407 343931.159 201549.1962 338191.5918 167187.3183 213361.2292 344614.1877 264108.4625 411729.9114 140707.9505 418538.9336 313574.6962 348060.1278 289914.7006 209855.5287 200403.4825 133542.9321 368151.7294 281195.5445 334751.5178 114383.6665 267640.9269 206912.9693 124627.6299 354579.8162 440852.3855 177875.7015 197830.8222 150999.8379 225942.6323 212756.1503 216739.5294 253430.0983 325449.0669 154268.4863 216983.2147 229625.3865 264442.1267 190308.8295 392339.4947 365552.0267 160122.1105 329843.7646 369643.7104 263480.1271 342574.332 298499.9384 242562.2105 193052.2803 426128.934 219212.6169 222114.1447 291019.7545 204402.1633 162419.6013 192941.1885 267117.489 0 170623.6739 360723.3144 326541.2709 175976.3894 85311.90961 0 374431.4104 112725.7126 299098.0028 255819.5683 246762.1988 153954.3234 139.0394_148.7 C03338;C10792;C14110;C16401;C18317;C20362 235-Trihydroxytoluene;Gentisyl alcohol;25-Dihydroxybenzyl alcohol;4-Hydroxymethylcatechol;34-Dihydroxybenzyl alcohol;246-Trihydroxytoluene;2-Methylphloroglucinol;245-Trihydroxytoluene;Ethyl maltol M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA;NA 139.0394 148.7 3;3;3;3;3;3 139.3792_208.3 446178.6463 248902.46 815591.9657 1661909.92 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 726497.8287 225523.557 236336.5426 427504.8964 292188.6121 278579.066 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 473851.5607 390639.6813 467795.7399 351780.3115 307052.5348 331641.9531 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250954.145 426412.9203 397193.3974 260101.2974 174339.2022 151029.359 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4952787.747 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 591166.9532 93165.39222 536630.6616 139.3792_208.3 - - - - - 139.3792 208.3 4 139.921_29.8 0 0 1277906.723 1504001.204 860895.466 997305.8403 1000714.135 972044.3349 1218353.285 3274834.288 1315305.045 1186918.083 1265619.551 1171313.547 1651641.484 1149717.973 1850460.83 1719931.42 2445432.475 987890.1557 1835650.34 1535265.712 1384012.543 998075.5583 1258246.212 1093105.416 828960.5457 1968769.273 963958.707 2335641.181 2881484.481 1390454.644 1435687.738 1479574.823 2321151.739 1700106.198 1640768.919 1239214.237 3037350.773 916539.6935 1383905.261 956322.9452 988443.7145 1145307.05 902473.7957 962090.6453 0 2933379.225 2265670.03 0 2423423.256 1047186.056 1263270.322 1333122.548 1399548.049 1507135.95 928845.6709 1455359.063 2445337.204 1946631.032 2686200.654 1178450.478 949896.0111 1679137.169 1129033.274 1412793.992 1356137.576 1497267.127 1481833.008 1285272.926 3038633.097 981387.2188 1017051.079 1034378.117 2035028.793 1227789.051 1388253.336 649552.5993 976248.5811 1862920.447 1522503.841 1326706.573 1664488.82 1785660.667 1411167.307 2311153.983 1895982.93 893605.5665 2874994.334 990671.5959 1280377.302 1450419.638 964665.2078 1354478.436 1558160.313 0 0 0 0 727855.6041 1202059.134 1970252.998 1002797.796 1883589.278 1679757.119 1313403.592 936285.0519 1837377.834 1557163.418 380088.7263 1972961.218 1010705.283 1736745.792 1850178.169 1280258.182 1443044.23 1872281.331 1405050.763 1591248.443 922428.3715 1745607.145 1760593.806 1287138.846 930781.7424 2607474.341 2202817.536 1267434.772 1657816.498 1039398.639 2370616.896 1432218.476 1519164.522 1303999.306 1678965.115 3186638.449 938491.3978 1708631 1408364.694 1072344.86 1081419.993 674463.8651 1330256.587 2343578.809 0 0 2194412.36 288957.9232 1420111.155 1101688.405 2045181.744 2020852.891 1042680.796 1055197.082 2165540.241 883139.2882 1507772.468 1224577.504 1220683.884 1433356.843 1848259.005 1482374.906 1611359.158 1174047.337 1069851.17 864075.9571 1112790.69 2295111.954 1650365.66 1518590.098 1792270.97 2436877.834 968992.4488 936505.9555 1715288.436 1208189.227 1683993.474 1774031.861 1029440.323 2939914.059 1725182.582 1161838.879 995773.1133 1864071.021 919542.1901 1101696.902 1178838.95 1535424.862 1755011.595 0 0 0 139.921_29.8 - - - - - 139.921 29.8 4 139.9733_19.6 0 0 0 0 373054.8089 309799.5757 0 0 44570.23382 0 746385.905 291549.5892 0 267523.0282 0 30446.07616 0 0 0 0 51567.61474 75821.04976 0 0 293794.8655 240335.0685 0 28141.45034 21155.45625 94421.44017 25879.95645 473925.9246 0 0 0 166909.6689 113045.8119 60746.43667 0 875950.9752 28794.64044 45414.0671 40767.37692 0 227706.3815 315374.6378 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237677.3083 0 0 0 0 0 0 0 0 95013.69417 0 0 0 0 0 0 0 0 0 0 0 524794.8208 0 0 0 0 0 115612.834 0 0 114947.963 180974.7621 0 0 0 0 0 0 0 0 309208.9178 0 0 0 0 0 0 0 94161.56939 0 91722.13541 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31665.43706 0 0 0 0 0 0 105131.7833 0 0 0 0 0 0 0 0 667152.9648 0 0 0 0 439609.0256 11827.87417 0 0 0 73153.20866 69373.86056 91655.81265 0 24927.41427 30183.18967 0 0 0 20920.79443 35085.09981 0 0 246758.238 0 119970.9997 0 0 0 0 37671.97046 0 0 418216.5841 85215.76321 376302.5677 160941.0647 0 0 0 0 139.9733_19.6 - - - - - 139.9733 19.6 4 139.9778_161 835066.8153 469339.7491 256935.755 426667.3049 346079.354 222157.818 362524.8787 445530.8385 499191.9011 361385.3367 334671.1107 353973.5051 429274.4658 364836.7347 463194.2731 352559.6751 186205.786 286855.5884 343714.7778 528933.2692 380076.817 206917.3795 378533.6798 347665.9498 383889.7763 316739.8 324271.321 302497.841 630669.8933 692777.2451 288190.6941 372504.6872 415628.4598 149418.0661 258390.9062 256266.0648 357528.2063 446938.2566 224579.033 510629.7106 575531.2378 514824.8921 191566.1571 641166.2182 0 262067.4341 236037.8593 274707.1237 293466.6416 161008.0756 167297.3673 321032.7858 374165.989 366521.7326 252815.028 221837.0469 258687.3539 210159.917 486091.3657 487013.7023 499331.2471 701361.952 206235.6357 492192.3615 646525.0364 418816.4795 338368.1899 577584.3755 533673.8426 481288.2542 413956.9836 491250.534 518318.8519 509552.8253 482596.928 384380.9542 204607.1024 312291.1228 222540.6331 149386.286 0 0 129935.5985 301846.0955 351738.9386 434356.6337 376726.2563 415978.4671 534686.3246 425127.6985 513460.4002 657909.1069 445628.6315 351332.0664 201811.9003 164743.365 186794.1716 271626.0905 332539.0167 291909.4623 233649.9735 442432.4156 416116.5711 287393.9405 498821.9687 444459.3788 518145.5099 333103.6614 457506.4003 228927.0446 42355.81381 272333.3685 233394.1495 184068.8707 253900.9583 223259.9879 431912.5552 514133.4575 379535.3816 549518.6209 504655.5399 505285.6127 438117.7582 598583.4959 395258.4133 509653.5941 512984.8668 261356.1655 269691.0538 156147.4201 454583.0719 292352.0835 593705.8295 386788.416 546703.9032 368602.0155 635557.2541 630701.5061 626974.0661 524361.8356 439748.5541 242377.4305 279030.2638 199444.8062 0 97114.74372 268963.9134 155305.5511 628830.9328 419021.7058 529621.5755 629058.4063 480437.4013 599025.4781 623593.532 405936.9293 274294.0793 300294.9405 214201.8936 603732.9239 388963.6729 445787.3433 517768.4623 510120.3937 494524.5306 647101.982 531337.2704 631489.8926 600464.4086 190715.1807 0 0 237273.6129 228555.3781 299941.0248 109373.6659 436541.7558 502494.3684 225941.4232 326917.9096 426036.6449 392559.1622 241436.8674 208600.4741 259268.8898 188625.3638 487091.9954 251297.5211 365387.8687 242859.5716 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6049452.546 4296472.541 4322571.258 5847306.316 7346171.208 5836686.918 7644689.51 10010067.83 8272516.11 5384931.795 5339128.9 6411667.711 4893557.517 5522701.724 5512339.278 5112403.926 7918199.925 5041307.345 6649308.533 6046758.754 7129446.992 7284135.443 5904785.712 5899529.045 6315880.996 5029674.336 4984930.762 5845461.49 7595524.922 5513966.648 6280189.806 5669915.456 5857012.399 5961670.432 5219796.136 5229155.177 1847810.78 1960863.059 1879826.519 2969277.015 2756826.571 2850773.169 7418619.351 6409765.425 4929196.497 8917336.147 5196957.795 6967229.776 6723812.703 5248854.663 7463341.209 6176074.528 3866662.73 5096293.002 6866806.442 6402238.715 7731017.903 5106842.841 9855111.212 5926209.385 10616685.89 8675703.679 5711908.378 5145559.227 7314443.383 5524579.208 7914508.67 7093371.972 5138341.566 6555461.591 7444605.775 7312903.733 4559705.517 5306666.573 6768184.725 4559026.355 8048662.359 6989910.825 7082961.974 5628003.531 5911706.705 5487845.535 3814100.218 3872675.428 3172435.489 3220956.595 3359964.399 3074294.377 2927209.978 3045185.598 7405221.907 6682675.761 5295954.262 10700577.97 4372750.534 6120783.169 6198941.645 8546215.946 8263930.737 2982817.016 6704978.89 7465569.703 4733048.827 5413381.313 7593374.8 8579902.122 8544842.4 6882824.309 5768727.457 5122743.09 6249079.985 5308279.581 5947098.901 6868242.637 6099633.048 4625115.383 6769500.252 5136986.602 4469690.059 3877751.318 4805367.447 8362699.26 5074554.31 8226718.887 5073022.957 5857848.815 7205389.628 6694728.919 4736964.282 5276359.345 4167623.701 3906746.724 3435415.687 3095425.221 3457534.216 3630795.027 3190489.62 3169940.776 7983156.711 7611612.662 5684297.243 12325679.69 10099060.71 7942376.616 4964693.775 5318167.744 6053661.307 5365149.729 5044050.742 5893092.725 7040740.018 5999130.711 5810220.671 5630529.088 5560815.508 4636856.754 5727327.038 7664921.029 5323385.321 5496202.76 5261061.004 4630102.122 7802243.452 4972091.336 5074812.868 5083578.73 5166977.522 5095237.22 6360858.467 5060422.758 5011245.296 6756664.803 5617493.445 4982089.387 5957784.594 5670505.245 5433384.903 4546131.223 3559347.972 3272627.451 5152769.998 140.9767_28.4 - - - - - 140.9767 28.4 4 140.9853_279.4 53730591.98 17279817.88 16829332.69 21051802.29 19778720.48 20193778.05 14448486.48 18618064.14 17443311.06 12144254.42 18952029.3 18927894.41 14785712.25 14947979.21 17525077.24 15804702.39 15866578.85 18332917.06 18506183.16 14395663 15582638.58 13674947.07 8073622.283 11231752.51 19884217.47 19786787.94 18004757.94 10962181.85 18815477.54 12671779.81 15628529.76 15095480.12 18536535.82 8565512.763 8510559.058 12720124.73 8144467.963 8699289.181 10956108.01 11560046.63 15889894.12 16407058.16 11460614.25 16593756.13 16285011.02 15827844.77 21083717.43 23718691.61 31762978.2 22097914.76 17272605.42 27732506.78 7959760.47 21880734.72 11452228.11 8975613.684 12554610.96 17085829.74 8486431.859 12786947.95 14154601.89 10545690.48 9682142.387 47756323.64 36005866.86 26926962.41 26101446.73 13961242.47 8013971.986 6677968.512 19554340.34 18757293.13 10995824.15 14837146.03 15356045.32 13095948.42 10331964.16 10917027.47 16660509.34 15718527.42 17609964.97 12664088.56 9625757.893 17470736.53 18763614.11 17765505.33 9829664.262 12172720.6 13796825.72 9028268.535 9591077.192 14131995.61 16520251.36 16211890.3 34168985.72 35401599.34 38547179.76 40581477.12 23469928.51 38937459.99 23893694.45 18471679.36 16861573.52 16794171.9 10958097.98 16306083.03 11034227.69 15405332.46 10729787 7046310.251 17236733.4 15361971.41 17419609.51 15909483.88 17353584.59 8007211.21 17183993.7 8546868.44 12689179.4 13048625.92 8909183.823 18321997.65 15096313.26 9329227.198 12227063.03 9644772.448 1410195.807 12551994.57 21446085.94 14977999.26 17280059.69 18827263 12667521.99 8896473.587 16867503.54 13336180.33 12440613.86 14080104.47 18371104.39 17981342.54 13715784.46 69235347.76 30468952.95 23067368.09 24534639.72 24924192.88 45728536.76 42040530.69 10317132.25 8236722.18 14327633.43 10449214.93 15024895.47 22220038.57 18965655.07 18109208.96 18163260.77 8935223.366 19598457.49 10262223.87 14807294.75 8871450.454 21146931.07 23742615.3 10057464.82 17011058.22 15126430.02 16829878.55 12635302.82 8843802.321 13744168.84 19999078.81 18960169.25 21584328.1 22621135.66 21359227.43 21750124.5 20809894.52 7745790.386 21049560.43 20164453.71 20719976.45 19555345.09 22428378.82 19152080.33 49706331.58 13638086.62 793937.4495 11583401.38 39715639.86 26648898.98 140.9853_279.4 - - - - - 140.9853 279.4 4 141.0106_157.9 637089.8437 507307.344 354141.784 303489.7367 462312.9431 545229.8336 301679.2781 344524.5481 339657.5283 416197.7542 563720.9285 315876.8069 360092.3203 536377.3984 129707.7226 279962.8728 288236.5717 507980.5798 260814.6832 455622.5517 388165.4339 576707.5719 380252.7115 490028.0149 220260.5868 264562.0889 610946.6338 645806.6926 395712.4841 662302.4385 562285.2398 407041.5704 495446.7712 464315.3355 165413.2882 435811.1045 297008.3008 615288.0366 580201.7071 563497.5926 573540.3699 733114.2901 335871.0902 160681.5612 204376.4466 316484.8909 488918.6725 200867.0506 605154.8685 661983.8627 678047.5619 367856.9446 382272.6896 606758.0351 593534.5471 335741.2019 243732.4961 589615.6272 653947.5013 499261.6433 269472.991 620938.7878 271195.7668 219135.7557 170011.0807 329286.2448 364171.513 546276.6512 406740.4662 440206.0048 275275.2335 409264.4717 471725.4309 561863.9739 475524.4108 736561.4021 790908.9224 373824.9976 284150.0475 439711.5809 500662.9495 105013.3324 238806.305 195529.743 452568.8568 402823.4261 353441.9516 374087.061 317256.1418 350985.9998 306721.718 554044.1814 232132.1471 745631.3537 208607.3477 447127.9386 404327.001 500793.0211 562319.7185 420279.4041 461033.1083 460354.6479 685074.976 458233.6424 307772.5785 274051.0666 458656.6056 518821.568 946310.0921 574521.3461 514421.7195 262683.6738 382242.9803 391603.5333 152901.006 190156.1515 266310.8408 200560.3575 328631.1959 279304.7505 436173.1906 229318.4138 216492.6577 378370.6322 336227.6831 329775.2597 353534.7855 499746.6171 153217.0248 268047.7407 259491.1616 265994.822 601913.8847 574502.4331 402839.9108 627651.709 461335.7161 515020.0576 664741.1079 719925.7651 794956.3352 361644.6743 212320.7967 637576.9006 574809.8551 204386.2975 587174.7391 667396.9774 535739.5638 683338.8226 278005.8159 367975.1274 469604.095 476996.4026 392990.8218 427100.9401 570114.1147 250032.9623 386175.6114 317173.8821 195632.0271 259764.6888 513644.6016 412288.6674 390935.7354 480146.6583 588110.0344 413411.1568 604483.9435 525113.0162 211804.9134 309246.6381 456852.6426 416489.9077 486069.0714 586322.7534 472132.3944 437712.6471 472042.0016 353186.2961 385391.083 385047.0508 296999.7663 442896.0656 285267.9309 169850.861 502885.5004 511386.8059 583307.7496 249750.6535 520419.0004 141.0106_157.9 C03359;C14331;C15220 4-Chloro-2-methylphenol;4-Chloro-m-cresol;4-Chloro-3-methylphenol;Chlorocresol;2-Chloro-4-methylphenol;2-Chloro-p-cresol M-H;M-H;M-H Multiple NA;NA;NA 141.0106 157.9 3;3;3 141.0162_199.4 93557296.51 57936349.81 33087340.34 90823641.01 112332036.3 261221495.7 221435266.6 212159550.4 241395788.5 329790361.3 223383886.1 115788090.8 124840133.1 131948824.7 102968850.4 117645902.7 179558942.8 102918977.5 219180630.7 232385386.4 245375648.1 177145290 263067350.4 268320448.9 283364408.3 284721213 147189159.9 219384481.2 205781435.8 279622992.1 203550649.1 163359351.6 268127806.2 199423499.2 204299630.4 123153522.8 205198728.2 241777047.2 162242898.7 197502649.5 206547357.1 205601679.8 269396688.7 255277715.8 215221918 304037369.4 88306689 89573934.12 87032873.23 90877286.17 89795101.85 113995653.2 210947612.4 182792146 271631341.4 272129305 284808035.2 296070293.8 298784293.6 256154365.8 259362291.2 212550780.2 344410344.1 138568063.4 209599463.4 156540269.5 153539662.4 119528273.2 191978064.9 237865103.1 192431727.4 217135069.9 202301621 189101717 237557430 238566020.9 162074592.6 156474608.5 117888045.7 150222747.2 179033582.9 193505052 171677349.3 193579181.4 220646017.8 201516959.4 221703123.3 211008197.2 123982037.8 193883295.3 98802508.82 95764805.77 259497691.6 242105100.2 47133001.1 79055083.86 84594643.18 95978935.93 98406679.07 97967897.92 105978943 194390142.8 198955542.6 258539335.4 176798299.8 206891410.9 232652650.5 285391841.5 90738780.53 212495863.6 221551966.6 148677059.7 233682460.1 207943080.7 196815193.4 210735937.3 192599854 142442510.3 185927235.3 199389332.9 180319511.4 186869813.8 148770956.9 141720037.5 230037763.3 169399959.1 195924280.6 232120491.7 304669253.6 257237968 194872972.6 186687509.9 159610342.7 237495134.5 277298772.6 273354521.8 291315983 275651659.2 305004911 235976210.6 229156695.6 178375467.4 122033803.9 116201217.4 100931217 76913451.9 82544656.89 82993523.3 105246034.2 128063870.2 195611179.4 184349120 210858448 204715532.2 174864139.6 254336120.7 231923731.6 187453072.7 217502885.2 191359526.3 304030217.4 251157169.5 191122978.2 258731279 272393582 215743668.8 155248871 174376778.4 206997244.9 253475012.6 224154339.3 213895092 192816870.9 248811762.5 289419571.2 275721018.9 267599811.6 242001342.6 186629143.8 250880799.3 264975931.6 251551531 247702631.1 219194025.5 245196542.3 219989117.3 245611118.9 115712505.3 110282420.1 100553826.1 139210823.1 141.0162_199.4 - - - - - 141.0162 199.4 4 141.0163_46.5 143866172.9 74357291.45 48639896.02 46207827.6 36281331.35 37124244.89 0 56095336.27 66824582.96 55317779.61 78369756.48 69353136.08 58697858.53 68217763.34 0 62942027.65 0 0 0 0 0 65702453.12 0 0 80343434.13 82885107.65 0 56251985.69 70708458.3 0 64964386.79 74479243.94 49540206.82 79294528.78 51027165.07 33189879.13 70342312.35 82864379.02 0 50492540.71 50969222.04 82813570.71 92595668.29 85332486.04 94828940.13 63110108.8 52972261.83 48425509.71 51547797.25 89285410.57 65795782.26 88239430.11 63421716.73 17219359.56 89403061.48 20752492.86 57659090.38 54715555.59 83841421.64 85670504.81 82428841.33 56953815.6 148536845.6 61029311.47 19717862.69 14954595.92 35884886.52 19953730.31 50961835.85 19130137.86 38637236.37 22302746.75 32916004.93 17110291.28 21254285.15 74880851.2 21753021.69 37945587.07 42283951.45 34698262.07 38845370.6 20714840.9 42245906.4 75652808.79 43167867.59 48718431.22 17255502.08 27463757.13 43396927.28 70384808.18 23492705.44 20150354.78 24087811.21 69334882.81 47400476.3 49975751.53 48107414.78 42947907.12 50862407.27 31568083.67 30841893.75 13026604.2 48170663.86 15825237.92 18696160.57 20369830.02 67231756.51 41982947.14 19912962.55 24061247.88 18961397.93 34040229.21 106869182.9 89362502.21 14316020.93 19203416.53 42647312.42 45486448.51 42228861.92 73008413.1 31331359.72 32871317.2 21580855.58 21745862.83 18650783.79 48447279.84 18218404.97 17975027.99 88237320.09 48043285.06 101140998 42372979.86 52183166.49 44187673.88 116662716.8 74974743.61 70917066.19 49328364.71 121288806.2 49046021.52 70815654.28 64718303 49187528.25 68109163.06 62085836.51 37599555.19 59635723.69 40956948.65 21402660.3 37535171.86 93177709.16 21492683.26 6112321.321 6706071.151 37207371.41 58523292.86 55885579.83 56520557.13 69725895.93 9277409.512 81368008.04 105073273.8 19632166.03 94457500.1 94371446.79 8576914.914 8855894.534 20130574.94 23607790.76 40923256.02 53402583.97 57731379.65 4208493.941 69042625.26 79102885.15 82808120.41 63436773.3 33443126.7 16437111.07 35574148.58 72638542.14 39437207.33 61164984.12 81928391.42 68054544.11 75803980.74 15389263.74 45565792.31 62506233.99 36897050.23 86488584.98 141.0163_46.5 - - - - - 141.0163 46.5 4 141.0468_206.9 500870.6524 391253.8383 314106.9553 264737.4193 990360.4489 1348140.853 1063978.106 1208069.274 889949.2738 628598.6539 1014144.468 947915.1959 1220934.488 1209414.309 1010630.76 933736.2201 840436.019 1091216.627 999280.3215 879499.8232 703109.8976 1529000.145 1097268.571 709265.9299 854859.2212 1032580.574 1126785.344 1100884.696 955912.356 778786.409 1124385.098 1102436.954 1283998.606 596753.7323 540024.2211 888632.1703 1017102.162 640391.4689 822058.6416 1267162.266 583479.3251 898260.1323 1108367.62 1239356.509 714529.0916 654562.8052 286537.7856 379522.1396 524563.2359 677673.8098 332025.977 287573.668 412729.1544 519000.1622 485235.3162 949674.6096 1299331.716 1380375.606 1448190.7 1461181.661 1363793.888 1463599.099 1226309.323 446797.102 873097.5953 436557.2853 629467.7618 915851.872 1093776.891 570886.202 1023745.321 792461.8966 619655.6796 939182.5771 1140832.296 1243830.398 533280.5951 278336.815 466615.5905 0 626443.3838 977204.1189 804271.794 1281956.108 1182885.789 1274303.716 924102.3545 1185727.643 1011313.734 1289188.877 1108721.234 1191001.683 1304966.012 1025414.776 223585.6915 354834.551 644338.1733 0 471488.4579 0 713204.5226 424700.9834 1023865.026 1012612.484 1158184.17 1146879.367 882193.9163 963732.8396 857595.799 239757.064 808853.0697 865097.6374 1185218.689 699970.3797 694035.9413 891703.7025 840115.1206 861761.9993 934302.0855 1269257.505 877094.3593 601732.1024 1159804.263 1152009.158 1256768.407 1282680.825 1093893.989 1043586.02 1262926.574 449060.2546 1097944.87 1103897.016 1257256.032 1152097.699 1449030.387 1183077.281 537849.2129 1194982.006 1310186.558 1209171.533 1084602.318 784413.8952 0 552944.4545 273069.6058 0 638818.8146 0 350208.3389 677889.3553 1186046.423 947393.1684 932152.5168 665021.0487 1136064.673 906363.7786 851034.1775 549276.8111 736826.9706 1112240.478 1462052.721 1400026.152 1417370.639 1260784.486 489649.744 1102286.353 1056006.354 615054.6291 876944.6868 1244406.283 768809.3863 940643.6368 574673.9548 1183057.339 1341622.489 1352121.955 958911.9191 823473.189 786975.6087 1173540.363 1202167.505 1103077.427 1112093.301 981982.2725 983254.2979 1081021.978 1082764.005 519156.4409 0 339916.935 622366.5851 141.0468_206.9 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+Cl;M+Cl;M+Cl;M+Cl;M+Cl Multiple InChIKey=URLKBWYHVLBVBO-UHFFFAOYSA-N;InChIKey=YNQLUTRBYVCPMQ-UHFFFAOYSA-N;InChIKey=IVSZLXZYQVIEFR-UHFFFAOYSA-N;InChIKey=CTQNGGLPUBDAKN-UHFFFAOYSA-N;NA 141.0468 206.9 4;4;4;4;4 141.0468_71.5 897095.1398 264935.7125 183401.1694 210067.7809 519012.7227 439256.907 334151.047 366746.977 262155.2591 322533.2508 448344.3976 365981.3252 306276.3717 354018.2707 262290.7747 365718.6928 318603.5251 340332.7832 270792.6199 391439.192 396703.6442 349628.8815 199026.7773 406170.6692 288445.514 355505.0834 317204.1052 341693.6142 423244.0469 465094.9893 282022.9368 276171.2503 431105.0871 318588.3165 436230.1648 300051.0525 356543.5824 458043.8648 371229.8878 316794.6074 300504.8142 458117.8649 390735.7366 505024.6518 373789.7028 82455.20721 209901.3941 159805.11 311588.0387 340349.4385 283062.9175 361522.0085 438509.6125 359623.6009 531193.4976 429043.6785 504159.8207 415775.456 526813.5611 566107.1026 510354.8015 262655.7733 707979.489 0 167819.6018 173134.6377 238794.9505 277977.341 318722.5811 339517.4905 212058.0971 290757.173 235638.5164 272266.5404 278038.8108 343255.3619 253120.791 323067.5724 413417.2878 270535.2803 304096.5489 356222.9716 328006.6318 429846.5756 342966.9589 476521.5499 318128.934 260223.5045 288838.1351 438357.622 456958.5635 224913.7138 431378.2692 313710.6842 209857.1821 65930.39796 303823.3028 108389.5122 165752.2718 127294.6363 237609.6651 356939.5249 449186.2264 377207.0886 276355.7251 382975.5772 377881.124 365832.6115 245698.0893 340116.5954 324120.796 316353.1917 430530.0774 336704.8792 280265.6526 333559.3809 312860.7481 462238.4768 291071.641 372991.4939 360220.8753 331955.8038 265295.2752 467175.1326 439398.0836 482984.1353 311261.8736 286061.8341 553679.4708 456974.731 405482.6103 322428.3925 414262.3126 344579.0751 626745.9478 299688.8434 562620.1056 404245.8338 554042.6139 473584.7385 387837.5144 246994.9542 209927.4513 242480.2237 0 161276.7813 102922.5945 470912.751 271404.5902 318919.5238 400827.3427 235319.3408 291526.75 368295.0234 363271.5717 312074.5871 352075.2247 291673.4957 376373.3131 376090.9331 618173.3356 514061.3314 569870.2669 435057.0071 493719.2447 294948.2605 246947.1123 242379.9897 246362.4287 464536.4041 387621.7682 198840.2153 287981.866 346732.2276 556103.3808 380651.1591 464589.2785 306419.7077 207482.4986 322354.4445 369493.8931 326419.2602 372976.3241 399376.3617 329112.7897 323567.1075 388773.1276 258496.3385 188988.7173 275278.5984 302020.4039 141.0468_71.5 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+Cl;M+Cl;M+Cl;M+Cl;M+Cl Multiple InChIKey=URLKBWYHVLBVBO-UHFFFAOYSA-N;InChIKey=YNQLUTRBYVCPMQ-UHFFFAOYSA-N;InChIKey=IVSZLXZYQVIEFR-UHFFFAOYSA-N;InChIKey=CTQNGGLPUBDAKN-UHFFFAOYSA-N;NA 141.0468 71.5 4;4;4;4;4 141.0551_137.3 610923.3964 271842.9051 483360.3397 427103.2704 358418.04 376183.0301 178169.6492 138580.7679 339478.3121 319112.9315 400238.8145 266471.3174 496053.5365 426039.5978 356471.8204 444353.1247 301342.7818 196179.58 469697.6991 177620.5692 221079.6223 289550.326 326453.5492 205318.9641 303262.3892 223300.1103 279597.3694 401500.7208 289823.2367 389462.238 238807.1382 184396.357 199957.6954 338378.7944 78924.12796 312233.139 300534.912 217354.7313 397836.6576 101899.9465 132431.7242 175894.5791 280415.2867 300155.281 138388.5084 222075.4068 140986.4549 249617.9303 303023.6942 255492.2852 262081.226 256012.4368 224514.9569 353651.6165 174388.9727 391342.0851 183767.9785 262366.7787 367668.1101 311157.3533 324953.0477 304749.5809 421661.2623 521151.4033 543945.0129 206494.7114 175466.4296 199457.4494 395733.297 550657.7994 194601.2857 293531.6445 226561.5943 154181.9673 172827.4563 268786.9356 238974.1101 200306.6765 259689.5902 186320.6136 171468.6929 415828.1336 365914.8099 261949.242 315086.0902 488347.883 312396.5172 338503.5279 227060.5152 281487.481 403793.5238 382560.369 209540.9599 354334.5367 55049.91707 132815.0593 322513.6429 122562.9107 345036.1551 271129.3076 269506.2823 95454.9499 330068.4241 264531.0412 171297.2074 356813.973 326973.983 252211.3238 219212.7355 274695.3808 114368.3511 144737.6382 284922.3502 98539.4619 193290.9198 229408.0082 173803.5405 303788.3972 456243.9448 260374.5686 272564.444 427989.5552 330984.1923 218016.2794 413374.3071 367016.1196 381776.1033 442589.5277 444178.565 300549.6023 219741.269 373293.218 365003.5681 374743.2479 353320.8405 335981.583 249646.1799 279039.3605 359852.2765 643709.4864 309059.6017 177892.0369 232842.7117 286704.623 221476.1876 266250.8572 296217.9117 270681.9708 191712.9206 342335.5137 100801.4295 302250.1192 229762.5967 249577.8784 362778.6682 600310.7525 81842.17096 471908.7558 264302.2106 149759.3383 276229.221 218862.814 465104.6579 302198.3169 370590.522 213683.3232 426367.2242 230699.8134 184584.7831 414492.0161 284539.993 520059.1371 464216.6717 295305.6776 370950.566 227150.8077 303173.7424 288974.7805 259257.1852 246193.4643 294170.0693 364158.9595 280521.0931 231507.3408 424198.1425 138796.7316 182708.8801 254727.9779 298187.867 338853.7408 161223.8023 141.0551_137.3 C03767 4-Oxocyclohexanecarboxylate M-H Unique NA 141.0551 137.3 3 141.0914_201.7 2283215.28 860606.2035 172899.161 1122830.446 1144972.972 1519942.034 1391908.735 1149053.244 537731.5751 997259.9541 919296.9997 913113.183 1105429.074 1075737.344 1139345.343 828420.506 785605.536 1229210.104 746878.3163 865469.8131 619492.501 997023.7689 582778.1532 752842.462 628572.5476 826314.4686 1028809.385 1052658.178 1344020.143 1551308.25 937281.0445 628454.4549 647974.0156 347534.8079 249480.2134 909352.4465 863090.8228 931614.1557 609019.3352 812132.7576 747974.8018 1188574.395 1248919.735 671775.1356 459472.2985 580210.9625 885170.096 377132.4382 774544.7112 931231.163 983432.3837 449560.4095 700009.922 829094.2081 1020544.385 873221.7958 943947.8147 675666.3403 1069418.763 650620.7035 850351.8206 1332630.785 2149761.645 2631815.338 2372663.652 1794598.139 1090872.1 1213329.885 891905.6791 1093768.018 1068757.129 697685.1033 870025.1997 567876.7785 701537.8963 734817.6697 928107.8453 560243.9982 976168.1232 843655.35 742028.0351 942753.1392 478304.009 810425.2169 476764.6883 848626.2307 621606.4465 767911.4103 698801.5363 567842.5031 895563.6933 533772.2678 768838.7376 571165.8001 561279.5885 451744.8172 446205.6737 1224311.577 772336.0509 940120.1115 1195532.08 588744.1282 1124924.969 928768.3377 834933.087 1178116.859 887798.7006 859948.2703 1079471.788 1058936.226 1176650.208 1269750.54 1393188.946 1389598.189 283835.2097 1359770.489 1490216.852 989116.4929 0 1114492.947 405590.2641 1162615.907 716460.1631 887287.8365 911978.9495 602152.1056 1328670.041 724016.736 876610.1876 1198897.802 1573319.053 177004.5461 905891.2336 1011121.892 1359032.138 1015492.673 583805.6114 1528370.853 1011512.885 1368706.934 708155.4341 778093.3231 1110351.123 546421.3385 825702.2329 781880.5411 1244316.412 770201.6308 676236.3087 551777.6939 770657.5052 1416783.952 1859020.326 779996.9164 977958.7094 993888.3473 1646612.4 1031982.279 1098580.108 572862.7021 380091.2626 483933.8622 728176.4666 793855.7151 854420.8624 1322780.913 1081069.122 1332821.628 406915.4227 1035878.528 1038110.345 1486045.148 1090152.173 1054005.82 864085.5078 953598.1293 590002.2655 816783.8987 944291.5147 805693.1428 756322.0609 780202.9891 1282550.276 1056286.284 769191.492 1288636.253 553928.3385 587092.6502 859785.3118 1169419.647 1473767.698 141.0914_201.7 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 141.0914 201.7 3;3;3;3;3;3;3 141.1278_188.6 0 734264.8767 381848.4456 305777.299 0 0 0 0 131582.3033 0 92649.60587 267310.2274 0 387668.8405 0 243737.0275 0 433244.2112 195833.0887 471194.5393 287359.0843 388031.3519 122178.2453 333587.4148 331873.7246 273285.1473 296387.5951 368395.9777 344811.0602 294938.8677 331596.3119 405837.4717 189982.2282 311055.7577 236786.7688 368250.8266 397507.7656 283000.4524 236203.6747 317311.7522 249736.4078 325662.6962 300208.6848 254790.1827 192475.1348 334731.3396 111607.4134 526081.9853 81574.33382 0 229973.2574 32436.14654 129450.9941 251753.753 526890.8139 430724.9163 259293.3476 307025.788 213082.7197 503906.8618 315123.6304 775276.9575 1073510.586 293506.561 199957.1482 279280.3199 200784.108 263645.0487 342907.2479 377874.7873 453150.1207 229112.9793 559870.2513 344408.2367 232120.2876 370347.5205 285995.287 301151.7745 456990.3862 449268.8738 307364.9682 392194.6527 393648.3295 422340.0368 363476.2908 283215.8757 410479.0608 222016.5179 228008.8113 294889.603 298882.7993 362068.5933 90814.77839 470259.3929 277858.2956 153198.6012 14024.79581 0 79871.52617 0 287385.1643 499638.9206 504476.7614 207263.0954 245742.8328 388185.2107 474307.9832 392339.7471 364232.5788 246757.0362 337233.9408 364451.04 341106.6282 211528.5602 550776.5806 226553.3347 564538.8831 488288.3696 180989.6431 263407.6301 545145.6387 379100.7705 263127.6677 339637.7689 268581.6521 408180.261 265034.9587 684392.5968 370217.8126 444795.7206 470362.0981 425165.9042 204698.9115 348653.5391 243611.0437 304271.5756 470802.7936 376448.2966 508773.5428 484473.7876 165064.9895 113450.4124 209943.1128 436400.2444 0 0 0 0 402105.1638 303785.4365 421848.2214 480393.2438 498385.7692 455658.52 290245.7213 456589.9378 267917.6877 301843.9553 455473.2362 398517.7891 212479.1685 471481.6252 396540.984 590866.0569 334740.1649 458922.6478 261850.1424 302053.3994 522424.6789 290417.0088 325418.3225 277356.8321 380765.866 461162.3826 275356.6999 300734.2519 329961.4419 294142.0134 389713.1418 369833.454 335336.0057 257001.6047 210896.5914 177011.6461 555092.2829 264130.3664 247529.8024 424600.1527 230696.6338 69883.43929 213965.438 141.1278_188.6 - - - - - 141.1278 188.6 4 141.209_205.9 291521.0857 514440.207 595763.4073 680279.5534 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 741928.6481 815120.9694 626950.5253 347040.6501 665420.1834 670553.5046 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 783411.582 687937.2616 238492.7218 428650.4126 521208.0501 510371.4153 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 498847.7761 444319.1395 414548.9503 336099.517 365455.7801 370145.4002 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 882594.88 249070.6719 314665.193 2313736.758 141.209_205.9 - - - - - 141.209 205.9 4 141.918_30.1 0 0 2955359.585 0 722777.7994 587949.7718 2238779.552 1684616.74 769342.2918 1487218.173 2927637.605 1890232.241 3102796.122 1118953.307 2889246.563 3457283.34 4215058.618 651373.6121 3012102.199 624767.9358 2463573.976 1584781.515 1279273.746 3100316.641 812141.9755 874341.2711 1690599.662 1702109.634 2159431.956 1719125.148 1645525.29 2579781.35 2182948.918 1810612.523 2008380.932 1506214.279 2643056.973 936829.52 1284765.728 1289216.918 3174901.652 1592865.66 758275.101 582483.5053 563021.7077 573777.0347 0 0 0 0 0 716556.5427 2218588.981 3313880.221 1484331.853 2786376.162 1773380.919 2568751.661 3076758.043 2764886.281 1995722.337 425481.3241 2154319.114 535416.8211 1681769.909 855628.875 398931.7748 1036539.769 2985188.489 1013352.777 4018608.798 1713298.825 2051423.737 2405943.934 1386861.094 2138618.146 1595943.895 643289.2791 1144877.716 771616.5077 1125452.833 2135074.093 1654947.137 1957940.65 1443689.984 1585553.295 999242.5045 1900222.237 3487532.939 1610010.426 1260453.275 1044739.37 1673432.228 674040.6383 0 0 0 0 0 0 3286117.692 1412875.634 699918.0081 2052298.074 3769517.777 1071922.183 603011.6402 2350248.602 1051678.401 1500975.73 2746834.534 697985.3259 604959.5526 1360944.753 4843428.009 1293350.495 2193742.017 3297742.99 929841.0777 1439177.006 466443.6016 0 1807686.683 1510461.244 2243413.156 985371.813 1782917.765 2236754.361 583681.9927 2798918.189 2240578.587 2953944.449 1385836.926 1917400.975 1592243.734 1862041.385 4277074.425 2020623.064 2416677.347 1071336.207 1027532.2 1444087.139 0 0 0 0 0 0 338564.735 1723052.943 1485410.596 920515.1386 1990112.075 895237.2413 2910989.697 1077067.377 2659858.04 838783.3178 0 1010389.235 860517.1679 1688735.111 2210265.985 1633365.48 1288487.58 1587196.282 3061905.718 1819018.903 1995067.094 2467855.103 1599230.021 1213394.74 684540.5623 1163244.028 1357546.79 2073678.13 2434678.377 3874522.297 6295424.608 1412144.889 769919.5475 853246.985 3167886.538 2400520.193 706217.3144 3496751.173 1691395.703 2345472.696 633589.2012 0 0 141.918_30.1 - - - - - 141.918 30.1 4 141.9669_198.6 281597.7128 85926.28343 98853.01943 93852.31885 399262.3115 426345.868 828851.3683 1544245.411 2052525.318 1796903.209 1713811.431 1717815.635 1362988.766 2325533.889 1275636.695 1199606.92 1636052.787 1913906.959 1653932.408 1683453.364 1614691.856 2156267.621 3455715.257 1737982.912 5416254.813 5376324.214 1790885.921 1184897.874 2810080.024 445466.2883 1344795.195 2641706.853 4488989.434 1397194.597 1892197.521 984237.9327 1509691.073 2085449.365 1693633.438 2057105.722 2173557.916 3206723.603 2412917.569 2488861.356 5688376.716 5582785.268 385157.325 319252.1738 226253.2868 0 0 0 19849.49873 134125.1836 339823.7783 786794.0771 1908534.608 1832337.259 1117297.365 1395845.085 1722277.434 1805440.226 1941348.512 2607819.99 3717041.094 2244353.064 3564169.64 3631968.656 3094911.529 4368081.291 1047449.03 3170198.377 3307834.356 2934561.574 3143635.656 1638757.732 1359087.085 2985598.33 2533336.336 1941276.78 1644082.815 2398220.31 1652278.928 1791949.647 1376733.456 1778153.187 3008735.992 3016975.262 2973628.121 2531113.81 2275002.761 2009775.62 4477904.779 4426263.549 0 36298.87794 0 0 0 0 0 0 0 123870.6512 955596.0825 1824855.045 2133922.297 1351174.911 1566011.915 1634651.664 1906590.349 2678596.141 2069232.233 1820817.362 1665570.777 2503987.518 1661018.345 1611517.007 1911771.586 2044481.991 4804694.208 4782493.789 1764217.614 1914526.027 1630131.27 2682426.856 3264424.7 1885941.012 2518444.489 1763181.709 2767946.953 2342419.558 1533241.414 1362266.577 4218788.97 1931317.951 2432931.653 2422896.825 1821897.694 1681624.538 5541523.848 5247834.989 0 0 0 332272.7452 315186.664 0 378213.2323 401933.303 820495.8266 634863.4679 1057921.531 1755338.565 2532585.535 3767915.763 1007973.65 702696.6583 2619414.836 3348598.032 3504802.242 4634234.179 5040322.083 3717647.507 2795594.384 3486941.389 2238989.315 5328965.434 5582763.587 1606453.118 1126411.125 903907.6178 1433502.279 1506086.331 1258938.797 1270631.307 1572116.121 515744.1538 1028623.489 1309660.472 1438661.07 1067275.539 1709578.565 1169307.794 1747372.202 1914254.968 1947859.747 686211.2214 770541.0985 555732.9795 465405.2188 141.9669_198.6 C19071 Disul M-2H Unique NA 141.9669 198.6 4 141.967_78 166367.4625 62232.03885 0 108977.4505 262883.943 325989.3827 198531.6441 206429.1543 243776.9824 302212.4475 257488.3399 244771.5723 296808.6559 272391.7566 264253.3151 281602.8939 261028.6139 288239.3724 303159.4811 247510.6314 245021.3221 260123.7828 251863.1434 269038.2438 197635.6313 324525.5277 270592.4874 244626.6985 259093.9192 299465.5149 264401.3383 276308.0726 252163.9139 269482.9433 292787.149 221631.1369 280177.1471 298047.6416 186393.1118 319198.8971 304841.5915 315163.8477 326598.7974 294121.8774 278833.9153 285859.9782 159853.6543 83206.45391 193108.9559 164388.8636 0 238980.8413 252533.6674 303440.6821 308640.3238 306464.2944 207068.8079 260303.1194 290645.754 294952.3632 259679.315 208415.6424 333337.8413 316548.9001 269142.545 242554.8794 297636.3179 272664.3681 247634.8257 289506.3917 242230.1404 230596.779 184589.6469 262745.9483 240463.8512 294256.3947 223433.4373 220798.0547 259646.0084 220850.0962 278122.1357 245729.4121 294902.0564 288911.3836 276065.8018 204862.2475 262787.5815 245032.7497 252597.505 268942.7055 250359.7196 245481.6945 238437.0074 252713.7311 0 0 179534.6806 210460.5398 11908.77612 34246.98748 199445.2468 163919.4127 294532.3122 279812.6536 269971.3461 115646.5809 290698.6694 316714.1726 209525.1418 275732.9781 302778.6375 266502.5221 318357.2107 268121.1938 263911.9028 286790.2354 305211.2138 291427.9685 313480.5518 222914.1256 162947.8035 182508.2483 277395.9831 207018.1127 256662.5682 280125.017 292114.288 306763.2164 267316.4266 303264.2729 310212.0735 299488.5002 291688.5533 200142.3959 220949.9252 262147.3712 316291.4837 248993.5906 295906.6433 264229.6809 282644.5677 307752.4235 81951.10131 21643.81919 86900.0133 156912.6451 149543.6226 152889.1137 277366.7989 203327.9733 367259.7296 293082.7412 334647.2417 288055.7642 329027.2737 336324.3574 358293.5982 316527.7362 315404.2804 299824.8202 312930.123 357972.899 310523.8704 260012.7358 253954.0755 338261.3269 323106.7763 234425.0398 239229.4771 191265.4473 175623.4608 232844.4028 268163.6727 199832.2174 234001.811 155142.4123 231968.3628 278742.3767 103438.9086 230728.5948 131158.2123 147502.4427 234478.1535 76481.18153 112834.9922 155685.6512 209804.3158 0 75761.62527 0 125496.224 141.967_78 C19071 Disul M-2H Unique NA 141.967 78 4 141.9849_193.9 4501502.003 1570336.16 2117436.745 1937357.253 2350938.653 2711397.796 1788495.275 1793932.073 1726951.351 1375886.794 1709686.528 1797259.401 1754230.58 1724320.086 1690472.321 1988511.888 1806991.127 1730837.455 1431166.141 1861476.637 2205581.059 1159119.554 1324053.319 2746218.227 2189794.486 2556358.375 1784072.684 2009966.266 1754708.301 1265969.452 2140564.92 2227421.971 1611641.285 3310986.125 2555436.875 1758192.675 2382751.165 3017667.029 1528588.777 2659314.062 2183809.044 3013360.449 2258542.218 1656085.031 2013284.476 2029895.282 3696010.405 1906584.024 2064085.506 792749.7058 2523927.212 2691526.509 2155193.53 2604436.996 2798194.022 1749252.748 2682928.556 1755855.019 2482835.956 1508552.091 2466989.445 1479026.363 2782164.914 6174097.094 2558926.484 2310361.29 2311970.565 2359762.021 2543902.037 1710999.506 2157710.863 1724419.981 2023845.162 1706539.147 1321670.095 2141705.622 1765063.27 2145738.281 1575102.89 1992013.867 2756741.36 1434382.238 2508389.638 1777688.957 2189208.408 3559384.367 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1273510.203 1032253.812 915133.9228 1014189.713 1173180.43 1361067.894 1352891.303 1369490.398 1179237.208 1109401.432 1666761.133 1378379.931 520531.0319 565039.2941 702426.7339 1309735.805 982625.678 857573.2745 1375227.669 985966.8039 823262.5342 1160660.539 968923.9821 1101744.039 746458.5336 1752227.549 1103835.356 1350362.391 1084323.263 1529254.613 1564732.279 1127624.064 1097293.96 1034435.095 1424135.963 982672.5543 1324222.848 985571.1859 1773315.999 757946.3995 0 1417569.883 1225236.39 1483286.731 1274571.78 0 1525701.978 1332985.095 1164496.583 1546149.559 1944682.762 1822041.544 2572828.125 0 684510.9259 1730512.382 1015557.304 142.9822_193.8 - - - - - 142.9822 193.8 4 142.9896_127.7 1944179.221 855724.9068 687489.9018 508891.1504 531472.7223 628454.5979 602050.4047 619261.5505 291654.5143 591335.9019 554866.5869 536852.2147 501434.3189 649863.4874 585136.7502 338003.6565 422287.7541 624146.0741 382460.7542 543155.0634 539473.2545 420745.0493 426685.5253 506431.6058 551076.2646 282439.6509 369009.0482 256875.7998 692680.4164 484322.9035 468777.9922 264896.1648 378760.2459 515886.4455 321021.154 688284.9118 266153.278 449438.5087 688077.8012 309087.2203 467790.6045 551345.1401 589546.7043 736938.3366 753596.4319 448785.7279 651478.7234 506143.7476 371721.6021 231370.5986 378610.8189 537195.5955 591410.7389 583990.4613 612553.6985 607126.1517 411637.8303 567548.8597 548954.8515 508539.7263 649473.2537 596822.5612 670243.6842 2183419.389 1439942.39 361292.3585 515886.2415 256394.6659 515661.5232 413457.305 679575.2108 695891.0159 259227.3742 321624.7218 552117.9186 437290.8801 231213.9248 543089.1612 542138.54 557276.4325 371040.4431 427108.2258 359834.5487 425133.5068 611052.4318 411667.564 604983.6087 460548.6503 374731.4266 672039.1432 579797.1496 462763.5262 630507.7171 662729.9168 334524.8662 452815.025 646811.5143 514950.2818 466771.927 386581.7418 897399.5702 867038.7092 791058.0203 523551.7127 976890.002 566384.234 481379.9207 434370.0981 400233.8854 678419.9088 0 848373.4138 567542.2784 440836.4151 502787.4008 385018.8209 491516.7117 302274.0112 15347.77688 614504.5402 605627.0128 797750.1902 727600.211 785902.9178 0 511137.6132 372979.1102 1263936.724 805053.5773 681425.7511 1005950.868 501680.5758 685200.8588 789392.1729 588620.7355 650123.4302 730474.8343 661027.2915 275111.1869 986116.3086 612746.4981 93812.84663 406838.0068 639578.1041 1110879.74 0 0 342384.3394 491248.5783 1044864.481 273103.142 862071.8887 692993.2008 489663.723 912361.0121 567254.6407 509268.7874 366863.7211 500957.5488 565890.4999 624087.7685 454016.9092 473217.362 767570.0278 571419.9388 689380.9226 397818.4068 445227.0447 382185.0645 697465.943 672000.0833 646035.8605 968931.8634 671858.8867 632237.8836 996593.1017 881610.9096 719961.3614 393820.1153 717976.2595 905285.2432 418144.6363 543747.3137 638440.8528 344343.2517 644401.093 782925.1521 286207.8515 474476.9338 619037.7146 1232499.697 142.9896_127.7 C02375;C05618;C06601 4-Chlorocatechol;3-Chlorocatechol;Chlorohydroquinone;14-Dihydroxyl-2-chlorobenzene;Chloroquinol M-H;M-H;M-H Multiple InChIKey=WWOBYPKUYODHDG-UHFFFAOYSA-N;NA;NA 142.9896 127.7 3;3;3 143.0205_206.9 502658.5124 460649.1022 149686.337 0 959282.3257 758291.9063 647600.2481 580624.4795 706020.3674 797769.2284 724852.9425 733468.3836 742849.9437 650286.9491 652708.5132 681938.2014 652645.3997 586620.2588 587900.0428 719616.6387 655930.0178 868665.5814 672126.0203 760194.9736 776237.8732 767981.7863 392119.3532 674869.1912 806079.0674 448437.7035 786882.3065 637262.3228 671157.8778 754873.8139 748801.9361 508368.6202 793020.3176 745190.5775 703585.8183 760719.208 772914.2999 786044.6187 494235.4315 675838.2396 783504.3772 568609.6686 248606.5788 372833.2067 830906.6669 747462.3979 409804.9574 629259.8174 489703.3828 490665.8462 606508.6929 318699.684 1050634.587 787317.4401 1086839.44 954528.6558 883585.669 946280.5333 908775.4115 509489.7426 533337.6979 679965.4075 571698.846 751219.402 504954.0868 616636.8271 595392.0522 618313.0232 458088.1594 422266.4048 451141.061 582934.7567 491655.485 412483.2477 646526.0329 432223.1828 458634.3101 532324.2806 552158.1974 842862.9 694183.4449 537974.8842 641231.7295 626125.9612 604818.1543 836351.3635 775784.1094 526705.0042 834259.6098 812073.8854 500608.659 603049.8638 716706.5977 264008.5106 573090.6713 213073.676 497453.6227 541845.8212 747177.2961 603437.3221 573300.4823 681721.8044 693562.7758 794685.1017 599566.7421 661484.5772 585393.9206 619407.9294 747540.3905 651478.8453 602838.407 753280.8896 740112.0398 787149.5913 820817.8454 583048.5454 742454.6406 357564.4613 696817.7945 489663.5647 726820.4245 790905.3821 756063.5734 583384.5898 909519.0117 787598.3441 422293.4173 727737.6975 884202.9704 550745.2767 773320.4436 631846.0819 815281.9554 593492.973 860204.0569 600276.9785 625378.7004 813867.3783 507852.6201 442136.6853 227614.7939 588021.1872 439280.4742 614330.2546 519191.8378 542426.7243 496668.1808 561600.0571 600097.6384 453080.573 926142.8736 774870.3122 680431.8865 547598.6306 551844.1727 710441.9157 1019258.38 885554.31 604895.1458 543744.8267 591830.6798 756803.1579 621223.5609 488150.7668 421768.4962 664428.1003 712205.3794 647796.2487 401986.3638 960028.8624 761983.4127 745582.1087 892660.8246 786446.8156 659790.8201 700599.6562 792023.3039 510776.2115 690713.4065 606543.0147 473936.132 518225.3364 624354.897 436962.4763 694652.9433 455709.0715 574767.2741 143.0205_206.9 - - - - - 143.0205 206.9 4 143.0343_25.9 6986825.107 3713281.806 8307467.967 8572880.084 13228568.95 14579435.4 11470252.72 10555478.26 7545960.979 16692271.97 16011049.83 14441244.55 10031843.08 15601838.1 8294459.048 10194316.56 5972392.066 6243171.017 11038803.68 16912467.34 18042504.82 10866422.69 11720814.06 12269783.03 14691945.81 12350231.8 7858107.943 20177233.11 12284470.43 10651588.14 10968745.46 12308637.68 5953872.576 7144462.519 5787230.437 17903172.25 18264225.4 12809852.28 11209415.38 8214731.142 11939745.25 9778253.435 13710239.35 13081733.94 12721667.05 14643846.41 8705455.088 9697665.014 4556478.566 2064260.013 8929803.792 10361115.76 9553279.995 8999730.847 11006252.31 12113444.85 11016519.77 8379172.449 2721775.271 22693590.02 10964155.7 12093635.87 12404855.98 8381452.949 12339690.06 8635524.994 12649341.18 15916187.62 14017460.51 18718063.06 9956880.83 9633843.904 11356645.61 8761370.431 12428489.2 15319702.82 6458860.401 13261784.27 11185198.59 9357924.618 12355745.01 11296674.79 14667584.8 12529997.94 9994702.804 11701057.31 13220818.29 8959545.351 16472671.02 17430435.44 10618564.84 12444189.2 14331620.09 14525448.98 7767844.743 7727746.279 2823962.222 3774985.321 9170288.399 9496353.983 10416055.64 8711353.88 14071980.17 6511660.31 8131987.451 11014827.81 13489342.87 11272622.4 17209547.73 12951922.92 1278748.521 15665404.63 11643231.04 13950968.07 9031334.958 8948477.385 9551338.391 15638381.37 10602876.33 15565438.97 9587495.206 10284112.7 15796913.46 8499036.489 7617646.63 11454128.32 13268475.86 5085952.094 12451590.52 10123528.89 14651093.53 9306930.938 11267631.35 12137976.23 18421714.99 13833797.17 17738761.14 12393114.11 21175309.54 11216098.53 14217084.69 12801204.35 9472495.94 8246320.587 3456449.619 3107109.541 7978073.361 9005343.25 9761111.735 9009589.355 11204744.6 9385072.522 9892082.738 9985471.507 15140564.42 11958698.18 9953830.9 7727229.645 10396448.9 14722997.35 16092044.79 19542713.63 14611738.42 10007911.61 14493288.5 10139050.19 8550764.225 8124733.78 8160911.112 9467990.241 8564905.254 15971959.23 8160153.166 11810169.54 18287496.13 13015175.29 12337300.02 11412298.12 9147983.925 15698258.46 18649683.48 14142679.19 10208393.88 18811038.42 14398185.23 12651978.81 11103140.73 9113408.284 7343274.712 2775277.656 8500335.238 143.0343_25.9 C03761 3-Hydroxy-3-methylglutarate;3-Hydorxy-3-methylglutaric acid;beta-Hydroxy-beta-methylglutaric acid;Dicrotalic acid;3-Hydroxy-3-methylpentanedioic acid;Meglutol M-H2O-H Unique InChIKey=NPOAOTPXWNWTSH-UHFFFAOYSA-N 143.0343 25.9 1 143.0706_277.9 872163.362 1459780.567 1625738.311 709787.0131 970652.9956 1621734.771 983590.4339 1357863.235 1073736.616 1058763.794 920519.4949 1075605.089 767599.1041 876917.0731 1763711.148 1014233.858 1223746.037 982385.6628 819220.6605 958738.1175 909742.8555 745308.8678 914918.0163 989121.9028 1034004.437 1117441.039 576898.695 1272538.456 1245429.831 1598043.643 1382631.401 1101131.54 694031.5648 668730.4439 894668.264 483824.3882 734770.0762 487325.5731 674711.8764 849913.2307 1216595.07 1197838.937 1214924.108 1175130.497 1218598.695 773707.3423 987493.132 1746481.089 747827.8293 897639.1739 854703.6051 1077195.299 1134670.511 1252841.635 1228280.693 1789611.556 1081091.272 1081965.019 1094700.559 1045937.205 762177.7727 972945.1539 879251.0686 2118179.064 1225920.599 1368117.904 1228394.249 1075360.195 874056.4373 1229915.64 984025.8659 907078.8731 1128990.315 1115620.946 829695.1753 939470.8499 1497395.011 1290397.242 1438104.913 981513.8021 1210265.943 1240864.936 1115669.132 460393.4823 674829.3865 673127.7202 769805.2814 735662.7786 840163.9614 807016.1752 506470.563 783687.1721 841090.6114 1168835.928 853772.2376 953981.1777 862720.3068 1322510.112 1872781.921 765150.469 1076899.259 1242169.088 763722.0899 1025938.561 929795.35 793990.1732 819464.0554 995421.1196 893307.7904 1617952.307 1571247.258 1757596.155 1442061.462 1454685.105 961388.3442 1431245.409 1028352.476 761078.4762 765586.0704 851559.9052 1147203.863 756589.5064 743851.5306 799836.1291 789334.1022 825304.0618 908020.975 1357185.943 1216232.444 1478459.521 1288329.377 835933.6134 895478.5542 900738.8798 844869.1311 703150.2267 836790.8478 642919.2915 850522.1187 661890.1943 1211007.557 1246681.339 2002136.629 1116270.996 1261035.488 1225068.465 446393.6311 415513.8832 1184276.77 1150347.56 973930.6496 628199.3572 920855.6804 1003251.306 690754.3856 1305667.342 1714826.983 1565069.727 1365937.42 850499.4676 1049374.073 793744.6224 607795.6356 578134.2412 908531.8421 697125.329 786889.7737 880871.4489 1348819.865 1433737.62 1251209.854 1456986.553 927954.8679 877554.2633 534296.9013 886524.1698 1037043.076 1125107.648 843116.3317 850293.3068 765958.2421 731339.9197 1292959.338 1418782.368 1358357.668 1004431.959 916438.0158 1849110.721 1133905.038 760659.6215 1977497.399 143.0706_277.9 C04404;C16590 trans-4-Hydroxycyclohexanecarboxylate;7-Oxoheptanoic acid;7-Ketoheptanoic acid M-H;M-H Multiple NA;NA 143.0706 277.9 3;3 143.0758_72.9 750394.981 302892.0205 0 0 104082.8814 101805.5936 0 0 628164.8076 0 0 0 9035.416978 0 0 190642.3964 153285.2806 0 0 0 0 0 0 279148.0498 104235.5285 113610.2313 0 0 0 22569.30302 0 8063.984964 0 279447.473 0 2772036.342 0 0 0 0 0 0 0 0 92180.91982 87402.34142 0 0 243818.0249 911673.3629 0 0 142289.8192 151145.493 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 123799.4392 108634.2185 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 390884.56 183312.4131 216150.3372 0 0 423074.3153 303472.294 0 0 141404.0168 141465.8757 0 100821.2992 98177.75289 0 75769.67258 0 0 0 57822.39752 131208.7684 295780.2828 0 242673.1857 2725199.386 0 72387.71117 94598.94908 233135.8538 141583.8583 142380.2404 0 0 0 92607.584 0 0 0 97655.02468 0 67414.62408 59793.68918 0 0 286561.8724 65536.3256 0 0 0 181128.0836 175976.9986 0 0 283393.5495 179748.1532 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16798.482 19302.61545 0 0 0 0 0 0 0 0 0 0 0 151738.3292 0 0 0 0 25453.80843 41942.17818 0 0 103264.2983 1583157.679 143.0758_72.9 - - - - - 143.0758 72.9 4 143.0819_35.7 0 7612478.712 8831475.07 9181364.952 0 0 0 0 0 0 0 1261725.678 197818.9859 0 0 0 0 0 0 0 0 0 0 705401.5654 0 0 0 598121.9304 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8657309.997 8661219.646 7487254.596 5253515.532 6703076.828 7214288.822 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 702847.8719 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3301298.459 5132705.575 4264857.073 4028361.791 8483644.933 8223265.709 0 0 0 0 1487184.345 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 654155.7773 0 0 4124216.84 0 0 0 0 0 0 0 0 0 4557634.798 5504472.907 3553891.447 2823195.474 6572846.849 7825416.619 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 4449964.022 6876260.672 3552714.697 0 143.0819_35.7 C16837 4-Amino-1-piperidinecarboxylic acid M-H Unique NA 143.0819 35.7 3 143.0859_88.4 381073.0094 0 356673.6115 391611.3667 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320985.0653 306124.544 0 0 388879.9346 350809.32 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 335414.8094 359233.9835 0 0 383474.1579 366321.7023 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 373169.7121 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340458.2495 419052.531 0 0 200877.035 178732.7153 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182155.7312 184191.4602 0 304246.2738 143.0859_88.4 - - - - - 143.0859 88.4 4 143.107_220.7 29387074.89 20974104.34 11966019.56 2825779.26 40177601.44 37550439.26 19005542.95 22551808.13 29960046.79 28636762.18 22593317.42 21721152.25 10892858.12 21266953.42 49731044.64 34741065.09 5302726.603 29074230.5 24154223.89 13263268.68 23381150.79 12041146.32 21225836.95 19740774.69 30653621.68 18399106.43 11649565.43 36015083.04 34148966.5 2560381.625 22247331.36 31339650.79 24581017.21 24884297.14 10470985.81 33934501.19 22280710.23 33026407.27 24695210.03 22851094.67 18013533.14 44369098.02 31144242.86 44348446.52 27855786.66 33381151.55 14127091.29 19645202.99 17118509.59 19448472.74 15126389.82 13513122.41 40967416.59 37840114.03 46262054.66 32498011.62 41906767.76 23276293.81 35895900.44 19999543.95 34641335.67 19108794.73 35287944.69 17189229.57 28023021.7 17062811.97 27145926.71 0 0 16067706.29 0 24020416.52 27799565.19 27310522.64 18745458.16 19921405.86 42383106.69 44140330.2 33436868.65 47154028.13 38853763.4 43044361.56 38033076.25 32877030.58 18192674.55 17655685.84 26691363.47 28970175.59 28337553.79 23997561.33 15127026.61 22235404.68 27945624.3 51557539.07 17020941.32 12783088.55 19739777.02 23189279.12 17129294.81 22027637.43 12898440.32 23757803.2 14532704.31 11138591.89 10378724.46 20645744.35 19173993.83 17956865.03 32032004.71 35550721.77 31717934.37 45982908.44 43785896.72 40818381.16 46376902.04 26787540.51 23210602.46 34293607.78 23966821.43 10067456.61 16097671.89 32471122.81 28330234.31 15556489.21 21865085.37 30617208.95 20127090.46 30150101.49 27006935.69 25669883.75 28325181.37 25268315.35 11921070.73 18360465.06 4318048.484 20001107.96 19951570.97 16894510.02 19604437.17 16856393.27 43880291.59 21800636.38 30428715.2 19319036.93 21610236.98 27415717.33 15326397.43 8134107.361 39444852.02 23527896.54 34217339.44 27179093.79 19005324.48 25031495.16 22105200.62 42657335.8 45400596.3 27657459.66 35818434.71 0 24701808.77 30849419.04 20118552.38 20991782.46 13872212.09 20434669.99 27073611.83 31727432.42 33482805.84 43656421.43 44772327.19 36151794 39700147.09 26669892.24 19814409.63 17947901.69 23051959.98 11740490.57 15474924.09 31087770.07 14756771.31 0 37466919.14 38491951 14496691.74 28087771.61 33377026.25 16102005.89 22171753.03 20161865.66 26959151.91 143.107_220.7 - - - - - 143.107 220.7 4 143.107_74.2 66985387.28 41144211.29 5100681.801 4657073.312 13380569.62 13162975.26 1928412.649 1240193.452 2604563.452 1883243.012 5075604.785 3667224.066 5627385.073 1249773.967 8422992.495 4676918.145 4972288.715 1385860.972 1614032.449 1795222.712 1685116.579 2515100.756 1623071.924 3011529.836 14737126.81 15037028.25 1692633.41 1510933.477 2035554.423 6705229.385 2259177.747 6681020.762 2432803.213 4477696.673 3326143.274 4534899.013 2305056.875 1798370.524 3297293.975 1763017.142 5914748.692 1904679.596 4915232.774 1992650.338 14265208.92 13375823.46 6571974.205 6234985.773 45403176 59354128.39 11041640.6 7306717.525 15330608.93 17046721.11 0 16065193.11 15475580.06 387323.3264 591178.6131 1610598.82 0 0 291133.3148 1361412.967 2693469.131 3133663.788 1595283.631 3295138.677 0 1220237.753 5010119.09 5067619.739 13864392.25 14114016.59 440441.702 595737.9173 937461.1196 10350320.43 0 13929414.4 372155.4918 9392421.405 823857.1345 8116533.557 191832.4774 3973107.367 0 1509747.175 641583.2025 1480111.441 508767.8208 929924.5299 18990924.36 19083671.49 8420425.944 7928960.476 51590209.43 54104214.68 4653872.575 4860365.762 13224142.48 12971053.62 0 9288767.241 8162034.862 5638078.178 5999246.251 0 14532912.53 9356174.058 7468558.632 14727165.32 0 0 9633370.164 820111.8961 314186.336 4742771.208 8366303.805 5058733.17 14309174.99 13297143.41 137478.8553 3226306.503 638040.7194 7772911.498 4336051.689 657903.7349 2152522.18 6744067.013 0 6957088.332 2868000.438 330955.1602 478470.0271 504673.6662 5597199.466 0 4044357.439 634727.2778 19564072.36 20348327.01 7137270.9 7816018.568 57896327.21 34169968.8 6700980.628 5225888.763 7903888.99 7484942.06 2629262.139 2379900.099 3485846.182 5705367.525 3374835.88 3020625.504 9404962.195 2856504.731 4217141.315 4279234.644 724969.2224 4331131.579 4388623.157 2859486.617 988418.7322 1481771.697 3944947.549 8188385.521 8510334.254 4138352.569 6485784.88 9328768.889 6159906.908 1717938.781 3966743.409 5382580.798 3233455.755 1639921.001 3379732.997 3568023.464 16277330.45 1823096.915 1193421.934 4459962 1179342.161 9943172.368 10947984.8 5710588.23 5841625.721 36329521.14 73550402.02 143.107_74.2 C06423;C06423 Valproic acid;Octanoic acid;Caprylic acid;Octylic acid M-H;M-H Multiple InChIKey=WWZKQHOCKIZLMA-UHFFFAOYSA-N;InChIKey=WWZKQHOCKIZLMA-UHFFFAOYSA-N 143.107 74.2 1;1 143.1383_73.3 1045061.285 486267.8251 0 0 113115.9893 109156.1803 0 2826525.403 0 0 97810.98005 0 0 0 0 0 126130.7889 0 0 0 0 0 0 80948.17136 114158.0612 123848.7833 0 0 569414.9667 7183.698737 126977.2512 0 0 702467.3483 0 0 0 0 0 0 0 388047.639 0 0 110541.5344 81427.86548 0 0 306066.2731 271765.8168 0 0 116729.1022 117667.3146 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96262.56265 98065.93189 0 0 289110.7362 0 0 0 0 0 0 0 0 1655972.802 0 0 0 0 0 0 127322.6456 146563.2544 0 0 202047.8821 229609.4616 0 0 156999.3472 154920.4276 0 132921.3684 130284.7655 0 121297.8015 0 0 0 181987.6924 155434.7356 266371.7675 0 566200.2821 0 0 104861.892 114494.581 137283.9497 156604.0633 156518.6035 0 0 363063.9917 123601.0854 0 316044.3139 0 133192.4645 0 275363.5079 104855.4373 0 0 0 108183.2062 0 0 0 178420.0681 174884.4589 0 0 191390.337 97738.51498 0 0 0 0 0 0 0 0 0 0 0 517703.7858 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100611.9991 0 0 0 0 0 21635.25043 0 0 41940.97299 1343807.279 143.1383_73.3 - - - - - 143.1383 73.3 4 143.9149_172 199090.7914 6779238.263 6797430.543 4903262.621 139531.7499 118141.4151 172872.1029 106048.1548 136032.2943 36071.26397 106091.8284 68316.36337 112109.1631 112073.1279 0 81568.14093 107758.5225 93852.00116 86736.71699 49377.13921 55700.18876 34822.34419 53841.36694 65912.79039 0 0 46121.93198 67386.27849 77670.95046 73110.29945 65186.06609 0 41388.47389 0 0 79508.47469 88427.40463 26286.05207 25661.68205 10563.84326 36278.84813 51404.99385 35119.16258 0 0 0 1730189.879 2446071.453 2665428.783 3225340.353 6001614.074 5120955.846 260589.5866 498431.9339 473300.6131 269181.9615 318060.3244 374170.3649 278255.8966 285360.5647 189242.964 230411.3988 331884.0816 216433.7409 0 75157.87133 0 230632.3207 208438.3518 146371.6926 139274.0575 218613.1732 43729.86092 0 214078.0674 58362.83789 337620.6057 189875.9426 186572.8698 238774.9911 0 0 321085.3831 202035.7521 256104.1262 299986.9223 214755.7269 309396.3774 197441.8992 268884.0892 284939.4064 199904.3102 267275.5787 0 3233882.669 6402651.969 0 4527665.383 4071073.027 0 519671.2564 352008.6146 243369.3419 359761.8745 34381.49144 636186.4969 244483.9746 260004.1761 561691.2399 430895.7038 250729.6799 0 259297.0021 305687.4402 0 149933.8809 197868.2156 185249.3939 0 312488.9654 0 187116.9488 0 0 0 288217.5936 0 246742.3135 207828.0805 342768.3227 0 248145.545 390224.2248 254511.8204 492888.4337 136548.0278 50219.79293 0 340181.6225 381639.8004 0 0 5437519.453 3575854.181 0 4767665.358 5854908.701 5104290.789 527180.9889 280577.8664 1069308.703 275375.6167 182936.2315 248190.5789 273291.6493 0 355443.4827 670262.5061 462962.3943 427885.3128 327009.8859 213175.8056 0 72947.52147 315254.738 238440.315 0 0 225170.6001 0 199107.1088 191379.9419 169087.0511 0 0 170362.4506 234579.6073 0 0 0 20483.59553 268366.9105 199650.1481 0 508832.2027 0 0 4233027.081 274128.4955 2349245.214 563428.0254 143.9149_172 - - - - - 143.9149 172 4 143.9149_83.7 283860.5023 2594766.205 559616.0606 4930846.881 591520.3322 333751.4643 217334.4424 296885.1063 285757.9868 237554.3105 247188.9089 214821.6121 205938.1435 288875.8733 206379.1199 250480.7973 239677.6117 215859.009 241946.8025 163429.1256 318122.3437 406362.4466 154539.7774 95393.82418 518604.7087 369690.1183 181697.6735 225677.7149 207475.8648 309916.1412 199619.5036 218056.7249 256560.2076 256789.8827 224657.5897 283681.3556 214035.2043 259927.4295 174950.0003 211683.5142 146767.2017 228195.6899 252515.9032 199356.7552 302296.8048 207121.7975 1160931.781 2095232.971 1962962.85 2718730.835 1823630.17 3900106.098 0 204644.6873 0 0 0 206342.8363 313438.0302 270416.6634 21031.49297 127703.9812 345068.3245 136199.8228 193741.6216 286760.4315 183911.4064 144572.707 183647.6533 460751.4187 217244.9463 317153.189 255176.3258 225364.5894 186283.2723 281840.8643 171060.136 204234.4048 136818.1134 331729.0473 209695.4939 252609.512 401782.8689 364290.4408 237308.6514 581680.9045 272338.1105 110603.3567 206756.6227 272048.8741 146737.5205 113388.0534 180840.6586 292912.7574 3486889.21 1389776.201 2506782.348 3934877.894 1633615.64 3265158.086 242079.9779 0 233020.9653 134347.0043 344474.9396 239841.5094 361128.771 355896.3048 203090.7698 134740.6618 396857.0605 69961.18215 450730.2713 186972.818 261403.0191 228732.7066 186273.9333 115992.2139 253524.9789 140681.3854 57078.06803 25060.9988 145769.592 171442.9073 151202.5545 183472.6893 213713.4096 226396.0274 321912.9856 65757.68616 625295.7748 0 493762.8229 0 455563.3748 197084.4366 211027.8994 75877.86254 140977.2398 0 507754.3722 213728.0801 3990072.262 2420333.635 2347103.152 2573128.32 1278561.422 1707035.059 278017.7842 0 154422.2346 256484.3232 67257.77728 58440.0402 395673.4293 356937.3356 436953.4723 516710.5478 58454.11962 0 220386.3097 370500.2381 692918.8635 342627.0172 124073.4502 505261.1668 334709.5582 158220.4588 249413.2382 283281.0722 242894.8709 177749.4133 0 220107.135 192544.4658 330744.7947 156598.9124 216894.6146 417283.3214 169400.3196 0 265653.6434 460616.5456 235888.9535 520767.0287 129916.4078 135741.6656 1415418.977 2834959.598 3787666.208 423353.9633 143.9149_83.7 - - - - - 143.9149 83.7 4 143.9641_208 0 0 0 0 103049.3302 216513.2466 337596.0532 429873.2755 514905.1376 554918.8308 503519.1081 492499.2382 351069.9587 723851.0569 450430.0985 532259.9807 626299.8987 646825.1765 476345.7641 584957.7714 673502.6426 677140.3583 689623.3924 339473.4317 1367350.255 1356186.22 414021.1018 299112.1522 560977.5629 174951.9248 272901.3774 452173.0417 516746.5487 615423.8982 386496.9285 207357.0463 657584.4304 522789.066 511996.2032 503850.7744 703127.9586 581582.1458 670448.07 906251.5871 1343402.476 1427371.531 278045.3002 241623.479 0 0 0 0 0 0 227568.4322 182270.6572 454997.1681 669095.0118 384149.7445 480452.1789 553141.9222 862974.6571 537444.8025 652910.2526 687691.9009 463386.2116 613391.8987 591798.0523 400917.6311 490687.2257 287360.8039 632913.6312 944255.1868 968449.5885 674094.9464 424149.7876 680344.1562 669963.4692 555503.6164 432846.5456 545389.5586 390382.2368 458493.9488 470219.9655 631439.3787 582509.6666 423221.5441 730099.5404 549272.8241 738354.8443 649370.9699 672337.0639 1056882.92 1083209.789 0 0 0 0 0 0 0 0 0 220190.0211 49534.61638 373808.2333 352753.2179 293399.4217 294775.2216 596809.9858 311826.2127 671494.4144 841573.3224 523397.8678 451913.899 538685.8869 539233.7718 556119.5858 771200.9512 602111.4829 981477.1628 1005686.372 530483.0347 468022.528 709457.565 763154.7536 895382.523 425494.8871 437092.1908 460721.8596 609855.7351 683151.7826 307954.4925 780439.103 603452.3805 560311.1085 749621.1838 660662.932 239319.9311 750995.7662 1127056.685 1142412.886 0 0 0 0 0 0 0 0 112254.0788 265030.346 285405.508 393531.9324 505196.0204 764932.6867 355547.6281 692482.9108 481524.1462 846791.5522 548307.4974 1003341.513 1033149.731 929147.2997 987235.8561 852603.0613 814412.0438 1064726.781 1116435.902 533543.5509 370056.4999 282716.9521 434139.3119 296009.9393 435285.4361 493984.7167 484965.9428 432378.1837 296782.439 644068.3622 464531.7198 341708.9694 511759.9142 449290.5782 442921.8421 479960.7436 387149.929 0 0 0 0 143.9641_208 - - - - - 143.9641 208 4 144.0117_41.2 532948.5359 327869.4658 909943.4271 397419.4979 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 391030.8974 452197.0898 360723.8066 718730.3016 889243.2722 714607.9027 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 598635.3921 779188.3476 246965.1519 1031792.53 523542.7028 545756.2842 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213366.4276 0 0 0 0 0 171440.6706 0 0 0 0 0 0 0 0 0 0 0 0 463758.6803 718447.4152 353036.5839 290129.9396 432447.4897 470282.0955 0 0 0 0 0 0 0 0 0 0 320874.3374 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 568333.509 0 0 0 0 0 0 0 0 0 0 2164282.679 495517.417 599428.3974 425831.2384 666342.81 144.0117_41.2 C04445 34-Dehydrothiomorpholine-3-carboxylate M-H Unique NA 144.0117 41.2 3 144.0295_23.7 967543.8157 1400485.292 1211026.634 1250911.249 4877375.937 4555060.745 4509105.025 5691558.12 7165964.732 2084637.912 7904387.298 15606683.88 17873663.48 6217373.085 5856713.318 4273424.941 8506255.123 5540756.614 1533821.093 5338587.716 1776124.786 1841854.953 9516706.183 8748812.511 3963426.264 3527470.62 13633665.1 2234700.011 3717758.328 9454154.235 7343281.767 5756826.596 4504189.903 5721117.99 1707015.437 16656190.51 13938896.3 11364094.64 5621288.394 7954891.073 9068397.991 7714286.785 2061595.018 2044112.908 4058409.581 4094670.985 1212057.527 1173271.476 1722172.399 317089.5638 0 199188.5497 5906622.846 5113126.944 6738790.939 4122547.008 2947958.681 5042895.277 5291846.598 11755737.68 5444248.979 6266255.473 5653959.809 6693078.945 3722792.311 6791590.734 4527489.679 8280953.792 24904148.55 10165877.27 3996760.522 8184394.593 4337947.058 4250509.959 10443349.08 4911455.844 5746325.466 6553726.56 5393693.435 5821029.512 6895344.726 5946506.75 5477027.861 11471640.12 3149244.502 16421567.5 6809852.155 6032300.509 5596608.124 7198743.946 5568785.647 5700808.035 4728908.324 4285150.195 0 0 429386.7302 2456822.132 1357413.133 1458292.761 5237317.953 5282258.053 1945492.466 6393492.619 13946179.47 3337719.459 8260508.297 2365385.819 3787649.619 23191162.15 7709688.045 3974860.53 2085343.975 3634730.931 5612436.662 6053085.001 5415385.064 5707963.786 3001459.501 3542544.278 4831678.521 4021440.744 5794645.21 6198725.699 13937749.81 7572063.8 6246539.887 5159020.658 9410560.604 11543015.48 7827071.767 7548357.23 10241082.46 4123973.779 17385609.04 3374248.562 6318165.574 5753226.308 1396695.559 4099458.89 5167398.845 5673389.302 1285563.73 1402070.122 1720139.206 189163.6559 0 0 7136559.333 6521456.789 171327.0736 5841569.083 8171964.349 5506307.653 12383193.86 7032245.327 7099672.326 8463902.937 4312613.578 15564253.67 2283312.531 4128680.361 2609831.825 4969245.831 8786263.585 14990399.09 714121.0956 5720142.853 5446566.353 4076422.945 2008294.716 8346982.729 7085877.445 8336018.668 6877658.489 12236975.63 9314893.147 6192680.044 5447372.621 6826589.751 13931151.44 7001680.665 6459302.606 6685391.205 10668774.02 3457662.096 5339068.723 73295.69162 229153.3641 523532.467 0 144.0295_23.7 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 144.0295 23.7 2;2 144.0369_204.2 281184.042 344922.3346 435137.6593 443208.755 127232.593 147341.2166 0 0 156582.4017 0 145762.9377 148746.5706 204392.6262 0 0 123190.2691 0 0 98714.61292 85556.59645 112889.3088 220819.8186 182256.8777 58722.0597 0 107645.1836 0 76884.32901 191570.7021 168450.2572 183077.5936 74613.53714 67464.93364 110935.9074 62735.38211 98005.29539 218270.2598 172919.2016 270837.8177 151468.6478 106200.5285 240890.0898 273488.3397 155786.3507 206105.3421 226703.468 463374.5686 466141.3677 344183.7445 305953.0661 522242.3007 525161.2437 112491.5253 19700.12151 287702.591 146244.0112 216023.6042 302852.2793 177738.4864 279690.9719 137970.8168 73375.17137 340226.0799 0 0 0 0 0 57288.28798 0 0 0 0 153274.0233 149852.387 0 0 0 0 0 0 0 0 0 0 143754.4993 113159.6265 97417.89668 97573.16332 0 0 217047.1751 117356.1972 0 480142.3094 452277.8914 258818.0991 269394.1255 333277.312 350769.5707 110812.7139 150843.0752 134457.0477 565581.656 34377.8156 114170.6529 28971.22894 0 144327.2789 35502.44309 0 179954.0902 85380.25924 85638.85874 118428.4341 210741.6219 30320.64177 0 0 72702.57654 46804.43252 189261.0441 181345.2013 0 233100.4919 0 205666.8696 0 95892.78435 0 30514.59139 0 167757.5147 30056.78618 129566.784 0 103202.6002 31656.21357 196292.1122 136396.8943 89630.33147 195619.6834 356269.5405 395448.0653 251002.0246 264934.0697 336700.692 327063.2083 95037.69994 175459.1945 0 0 81455.46089 150145.0266 122346.144 0 41506.41085 0 0 0 458216.677 0 166326.8928 182006.6125 82502.24989 0 0 319449.0542 168910.4756 113058.6019 255535.3008 0 0 366730.1804 160244.7625 0 255085.8406 177803.4121 0 126534.6009 0 281278.7649 82014.41326 465491.08 152156.2144 293343.9405 183910.4763 411857.8873 226224.1247 370104.2754 375485.6554 144.0369_204.2 - - - - - 144.0369 204.2 4 144.0447_276.7 4499133.243 2420719.371 4589458.05 3616606.75 5330912.756 5522410.513 4007213.065 4073725.573 3600570.297 2761123.151 3733374.472 4089937.97 3841094.767 4535426.109 3719576.002 3820331.666 3398980.08 3314263.464 3286471.635 3493697.032 3328852.52 3843499.093 3396906.625 3399584.211 5141028.609 0 3625971.554 2335040.505 3523029.29 3377849 1462176.73 3484116.058 1645191.486 2767348.708 2352696.018 3400784.428 2373135.514 2997463.6 2948408.602 2871155.387 2156442.807 3392484.118 4037592.691 2269299.77 2160260.405 2151920.91 3286223.028 3769523.962 1872983.018 4205788.208 2590746.873 2940879.798 4296019.841 2658898.281 3307788.09 4497293.601 4360414.881 4326981.779 2324322.947 3041262.585 3782888.759 4615591.888 3600622.763 4108424.175 3560976.14 3474094.559 3499922.98 3000175.764 3394656.243 3817644.719 3216336.053 3042000.198 6852799.96 3327838.786 2227478.192 2303275.146 3835007.958 2248535.333 3488942.267 3389922.327 2412317.806 2498934.348 3065358.33 1546907.804 3090491.754 2913524.194 3048209.924 2738161.461 3074098.766 2987243.164 2063438.853 2561723.103 3054447.964 4482397.147 2229730.436 2478009.434 1835398.529 2535501.588 1804736.146 2393109.157 3128778.002 4034911.206 3754776.058 3790561.251 2542197.637 3389860.279 3477437.226 3308272.504 2512938.958 2431656.593 3662348.664 5219295.575 2958035.324 2567736.38 3756885.609 3587463.915 3322400.625 3300547.746 2331630.874 2362860.766 5912856.116 5060214.95 2840550.29 3189303.929 3137645.587 3479318.129 2680393.133 2330420.725 3658436.204 3535633.164 3051255.391 3172328.591 3174789.118 1941034.319 2267293.059 2949633.655 1943510.034 2458742.504 2790701.425 2871573.702 5331334.733 4824726.833 2386269.023 2618104.116 3206152.833 4713519.103 2972279.399 4527360.975 4958488.912 5232370.596 3887507.597 4128455.437 3160622.44 3299376.737 3644293.36 3264228.757 3474866.558 2436099.213 3249482.847 3257649.294 3565566.833 3538359.953 3530995.147 2976565.491 2014536.449 1914614.36 2428498.663 4094166.137 3274064.235 2794416.408 3638945.158 3316811.64 2516353.156 3002494.466 2930045.066 3216798.514 2900830.855 2222595.401 3586005.991 1920228.933 2577039.546 1734366.398 2632447.979 2900792.079 3012634.528 5744815.149 2848581.216 3276200.818 4473873.331 2971354.97 2288881.752 144.0447_276.7 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 144.0447 276.7 3;3;3;3;3;3;3 144.0448_44.1 12223352 18551031.67 14339038.95 14347799.5 9334328.715 12654722.98 0 0 0 0 3843557.328 7181979.127 2279635.961 0 641267.4017 125778.2454 7072763.966 0 0 0 7400906.01 5967148.401 3616902.547 0 4204588.315 3540238.042 836768.319 0 0 0 6367651.918 0 5653914.044 5663500.381 0 0 414738.6134 0 0 0 5828868.883 0 7961040.654 6729984.997 2462161.743 6346309.531 14690684.2 15235954.81 18664479.37 19849453.03 17995913.13 18586752.25 2752128.686 2547939.393 4679534.832 1767388.853 5414819.398 2783602.812 1180202.837 2361998.885 950702.0231 1411665.426 7432178.692 972005.9883 1028002.826 1091792.815 2914934.58 3228324.964 1550799.223 1417636.806 1512912.189 3764481.925 5828947.405 2390002.938 2967118.163 4153659.694 3724592.48 1272314.792 1552310.251 2226545.509 1548335.478 1276200.782 1844267.251 1727276.766 1121690.349 4759182.596 1862468.229 2257041.308 1520616.557 1382998.569 1109681.002 1156297.512 843967.4091 2694576.086 18428854.72 19020930.66 20533102.42 21659922.05 19287934.73 18566285.65 994307.7606 1062172.155 1367332.555 5090370.354 4213510.169 1316576.744 2647879.484 767477.6211 1425499.371 1707425.685 2272411.375 3534411.781 993934.3767 942641.6248 1456426.026 1944580.013 1811497.909 2552799.677 1058156.396 1246319.967 2097831.658 3439043.955 1451915.65 3585414.003 2770550.599 2909300.174 1514177.852 4938666.404 2886572.182 3324708.876 1186826.759 2446894.249 5013967.27 2736244.48 3364236.988 1578504.605 1723790.729 1845279.282 1348173.409 1209328.067 3490426.735 3524946.267 18112312.24 18567332.63 20700684.64 19958132.59 17645747.6 17301540.15 935318.3254 1073975.837 2315635.874 1199732.257 2322568.78 1816441.311 1399813.185 3498022.83 1597663.564 4126255.466 2034148.519 3068348.302 1331322.659 1373832.371 3043940.905 2350602.44 1733816.566 3284847.68 1404427.924 1140361.995 2060340.973 3345248.993 1432103.092 2341359.079 2127358.348 1132047.876 1181065.363 2458534.515 2991266.612 2112889.084 2227106.188 1334206.64 1163385.711 2004475.42 1343717.79 3050789.587 1523164.745 3233180.991 2144068.344 18129678.78 17582722.38 19727312.65 15261457.45 144.0448_44.1 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 144.0448 44.1 3;3;3;3;3;3;3 144.0659_135.8 1163978.607 960393.3553 656466.7863 511356.0513 1295596.203 1607762.198 582968.257 1151541.985 656670.8018 1256775.387 2035893.589 1193832.452 2013776.194 1298391.265 1815535.693 1759078.382 1579124.25 1338518.007 1494868.759 1655691.46 0 1770850.756 0 915944.2087 1772415.799 2173626.731 1144064.528 478802.8478 1312106.451 948788.6827 0 490369.4409 1622032.185 642067.1774 1649352.858 988410.0515 1750790.916 1105975.923 964276.7104 1114434.244 971465.0406 1460722.772 1634873.812 725126.1896 957827.4004 1853324.201 422849.145 355801.1866 578883.9126 810131.0375 871381.0437 430741.9707 808377.9249 340880.4042 1403024.512 1391119.884 1330370.732 1352279.069 1407920.155 1201787.189 2111199.809 1664429.917 1485100.684 2069648.985 1993899.468 1983442.439 879578.4111 1487931.511 1802590.59 621672.7939 1240887.963 1803970.6 1446833.263 1015567.562 1274495.436 1239055.624 770253.1106 1192819.353 1021861.535 865507.4604 977206.0609 1199430.229 1031614.447 427090.1685 1737899.472 1150442.108 1726253.318 960235.7031 521823.6104 1224194.647 1005723.293 980723.1797 1466663.415 1853126.085 956858.9621 0 670436.6077 660652.4083 814302.2308 579101.1446 1119438.267 550272.4821 1088577.736 589084.7244 2055364.301 1109944.475 1100226.985 1182209.992 993350.5724 657537.594 778340.6697 1051422.358 877857.5507 1238711.327 985051.575 1370457.992 907855.573 977768.6749 732452.5946 1017695.82 1047608.733 863612.9494 973463.3051 1411755.695 445465.4385 1129735.219 721425.526 1186785.691 2218633.787 4842246.214 1493759.245 1769259.546 909287.7615 460937.1175 1043160.861 559982.7981 1535106.84 907794.5941 783768.4422 805501.0544 666410.5103 288301.6672 623273.3327 778288.8213 907670.0277 612343.7038 618454.7666 568040.6525 1035667.352 803538.989 651672.8529 660134.204 1208836.059 600269.5971 960517.2567 1157121.494 934691.4966 3011901.881 1116892.485 696683.8885 1062618.525 853042.67 1161859.663 1424273.147 1924015.232 1504677.127 1520901.635 834080.989 966172.1239 877437.1899 2828101.271 697419.6752 1506906.416 1431904.339 620557.9653 1241100.638 1383548.783 364932.9848 1061396.783 1021320.491 1608177.918 2207567.996 1371693.572 153197.1512 1006650.573 921254.6769 489687.3984 339225.8747 482460.3207 484202.8703 777966.5839 144.0659_135.8 - - - - - 144.0659 135.8 4 144.0659_19.5 362919.192 288112.0618 282504.0006 168674.536 584287.1577 318013.3915 273041.7998 162053.5965 3156653.228 585727.9337 266505.5218 1132993.822 1127724.407 144880.5665 290685.3132 334933.4569 572520.2253 205833.8067 204055.4046 241814.4461 372220.2299 1124512.879 229958.2621 222903.3048 386490.7975 648714.8356 1200114.603 121799.0799 352393.6221 538468.9507 266644.7543 510897.598 1129470.678 107453.7959 0 946882.7925 1555985.767 483500.1585 106520.4791 151550.7219 0 205730.7848 186611.5597 279238.4116 435430.7709 490834.0909 34166.23811 0 2812600.763 343617.9401 280064.7122 175651.5528 143868.4841 290692.228 510686.7408 119773.3733 361928.8574 0 362707.9808 439087.128 559067.5667 371666.3804 899864.9262 817476.8092 905393.9682 678496.6959 280565.9026 438164.8616 3283311.068 513958.907 300494.678 549218.4149 265909.1194 167373.9368 691532.9634 299687.0779 293110.8516 178654.1392 538019.8457 587340.7834 433410.7664 214010.8477 607655.7032 642221.1383 156108.1625 579143.282 571412.7989 224752.2704 595081.8978 545719.9536 394247.2886 409258.7021 503097.5023 534248.0079 953134.6372 230731.6244 365841.1805 351033.9757 321852.0606 358183.4785 403336.3209 370474.4864 339963.4552 349120.5713 499677.3429 367198.8967 392515.3582 366660.1749 363601.2659 5079891.976 414637.3651 339777.152 358144.0645 389165.1703 382404.0393 375803.8327 364452.4155 313879.6708 358445.9179 346562.1237 359500.4821 338139.4533 471789.3597 381500.5941 416711.3093 426775.3314 413711.8096 379290.7198 538469.1542 612658.1761 376361.2039 410672.3192 414308.5949 322955.0751 739817.2737 381676.515 436182.9667 446951.057 310025.5608 401060.1158 353242.1196 397047.9654 337680.3285 406768.6053 352682.6334 270811.3331 192884.6531 172292.5053 362258.9223 375087.0131 313559.8069 452733.9598 187603.5418 328714.7583 366205.686 331213.7838 226950.0251 237385.827 136723.3931 363047.9424 493035.5288 523025.4986 607479.4759 453622.2311 393010.7428 1193963.673 281814.919 287229.6592 319305.8468 322473.0164 409238.6062 344521.2195 383376.7139 462483.3199 417171.5013 3818010.344 716351.4887 251807.206 296820.1617 489270.079 1080996.297 433574.5792 299088.2478 817507.4068 742440.7164 424042.5739 330548.9665 119786.3543 1114508.856 197851.6535 154861.4279 144.0659_19.5 C02946;C02946;C02946;C02946;C02946 6-Amino-2-oxohexanoate;2-Oxo-6-aminocaproate;4-Acetamidobutanoate;N4-Acetylaminobutanoate;L-2-Aminoadipate 6-semialdehyde;2-Aminoadipate 6-semialdehyde;L-Allysine;Allysine;(S)-2-Amino-6-oxohexanoate;(S)-5-Amino-3-oxohexanoic acid;(S)-5-Amino-3-oxohexanoate;2-Amino-5-oxohexanoate M-H;M-H;M-H;M-H;M-H Multiple InChIKey=UZTFMUBKZQVKLK-UHFFFAOYSA-N;InChIKey=UZTFMUBKZQVKLK-UHFFFAOYSA-N;InChIKey=UZTFMUBKZQVKLK-UHFFFAOYSA-N;InChIKey=UZTFMUBKZQVKLK-UHFFFAOYSA-N;InChIKey=UZTFMUBKZQVKLK-UHFFFAOYSA-N 144.0659 19.5 1;1;1;1;1 144.0811_43.6 0 0 0 0 0 0 0 0 501047.5303 427815.1541 0 0 0 0 0 358858.6071 0 0 0 0 488617.2026 964597.477 462600.8471 0 0 0 427138.0382 0 0 0 554221.1459 0 888197.8771 0 473193.9104 388615.5396 466695.2611 902486.357 469741.7991 0 676760.3631 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 660655.7864 0 0 349583.5145 412354.0839 883203.5048 427659.0182 0 551942.6365 0 498508.1335 472773.9232 0 168398.8547 0 0 0 571903.1277 434246.5241 338600.5716 0 0 598417.2268 0 0 0 508257.0961 0 0 867608.0837 1272069.268 413314.5265 633323.6634 0 0 0 0 0 0 0 0 0 0 0 0 352969.5578 0 796440.8856 769421.533 1019355.445 781398.9717 0 266524.4169 0 0 412634.5932 0 388925.497 457951.8332 0 0 859755.4461 0 0 0 937083.057 1550956.697 0 209884.1497 263704.7178 380626.7354 732212.059 0 462266.8273 427256.8192 456791.7858 474859.4731 0 628634.1044 0 336338.8615 231210.8262 431449.6767 0 0 0 0 0 0 0 0 0 0 0 0 342488.4145 0 0 774991.4906 0 375309.8254 0 496444.8973 0 982416.1282 0 246239.0375 300149.8721 0 0 0 0 457322.094 0 782258.3329 438424.7121 0 0 0 0 892047.3065 986625.47 295975.7214 461126.6167 395940.0659 430564.7176 533120.3411 920507.447 0 0 0 0 0 0 144.0811_43.6 C04351;C06746;C07774;C11487 (R)-2-Methylimino-1-phenylpropan-1-ol;N-(2-Phenylethyl)-acetamide;N-Acetylphenylethylamine;N-Acetyl-2-phenylethylamine;Azatadine;EPA;N-Ethylphenylacetamide;N-Ethyl-2-phenylacetamide M-H2O-H;M-H2O-H;M-2H;M-H2O-H Multiple NA;InChIKey=AAWZDTNXLSGCEK-RKGSPJAZSA-N;InChIKey=SEBMTIQKRHYNIT-UHFFFAOYSA-N;NA 144.0811 43.6 4;4;4;4 144.1104_212.3 1886648.4 1059046.064 511278.4022 291447.5352 1377776.418 1174487.227 640669.7563 944038.0754 1287357.052 764677.674 555947.374 584125.2908 875058.2651 1096914.721 855233.2875 653307.5845 1562870.068 581845.0872 999474.4234 758834.6209 898075.3765 585600.0945 851709.7258 472359.5529 802044.1515 1062658.779 601382.4579 1030833.393 1066022.671 925742.3 1241159.382 1098496.055 1202142.565 729322.9335 1260719.923 910958.7534 767102.1847 827825.5124 405953.5973 823262.8386 901149.8989 753520.6938 1400058.898 1286748.595 1006890.248 1109463.899 909518.7044 511266.0618 595276.9823 800671.3472 849249.8063 428826.4453 1028985.931 917910.0963 1149849.326 1772761.396 1603423.715 1554228.565 849112.6026 982780.2248 1346728.654 794298.2715 589003.4199 978735.2564 813037.829 683907.3664 948808.1524 827063.8224 964405.4548 757891.0148 733534.0908 251161.8061 763009.2937 965830.4859 945041.2211 1315830.961 684989.3881 1199055.002 1069497.321 497101.6212 1362396.373 1756120.91 684115.3497 800671.7101 856333.2197 722521.1344 802723.9581 841024.1177 786501.9796 955658.1743 666154.3687 549901.8165 842346.0644 1241705.39 650737.1008 360985.3848 1102938.364 987737.9924 335343.0836 756060.0612 1134855.135 651730.0369 1348546.92 1310034.769 796516.4074 672345.3717 899967.9551 1233313.565 945671.3658 1574442.196 383064.026 659256.7718 898340.1207 909868.3713 486024.0636 1427039.51 566570.0738 1036293.332 904270.2281 555550.8872 823799.8948 1305299.109 1012794.081 866361.1522 895024.3785 876039.2186 1104129.517 1018433.184 353668.9959 867336.3705 837223.5797 680417.4486 824476.6963 1109165.154 1136637.834 865222.8774 1237886.558 340457.5185 1056455.385 702677.3915 431847.5662 1283096.899 1077332.858 1718844.721 1389473.321 1040406.959 676693.5114 550576.0744 834322.2179 680484.5478 1320082.43 913681.246 1452458.414 712302.5617 724600.7004 1776232.104 1450696.353 966398.7554 540340.9017 1302613.635 1032567.146 814816.9396 1024674.783 464259.0975 993502.7887 545872.9372 433742.2973 651068.3577 982087.3485 869287.3342 1832359.878 961676.8507 1376317.387 1324124.534 932675.214 862112.7249 508113.9647 1281229.521 887052.6562 1116009.566 1182082.45 1028361.556 859135.7813 1045781.764 1012113.9 1454039.472 790103.8867 622949.6278 649406.3907 1006958.674 833555.6695 144.1104_212.3 - - - - - 144.1104 212.3 4 144.8689_29.5 2985262.805 14330849.19 28343578.93 18535115.82 1566032.668 1965751.302 4075499.614 7490224.802 2980735.666 2786612.943 4239454.06 1777179.199 5341563.996 5129036.341 4162404.692 2597249.36 6845694.855 4673317.651 3806738.97 2970562.122 4953855.325 2126037.574 5874807.253 3307247.573 2004173.98 2008154.703 3798987.757 5673359.379 3640915.761 3408566.597 3724559.445 3910660.391 4256350.36 3718049.72 4048371.614 2735030.556 4257432.619 3408927.039 3402225.431 2725969.748 2823743.13 3666720.483 2670305.255 3250883.966 2047957.572 1329047.517 19402846.11 16201949.78 22551324.42 19818943.79 25257424.23 24654879.28 7028260.264 6826076.253 3513704.816 5109401.595 3591079.239 3910909.393 4527994.549 3528402.96 3507790.877 3386851.501 2032145.106 2949432.536 2932321.096 3605924.649 4256574.208 2726905.398 4387422.797 3618378.965 4190642.354 3744864.679 4559733.312 4284050.427 3600574.759 3238674.508 3354507.938 3361809.093 4011927.204 3464289.72 3605259.988 3601162.134 3323231.487 3680889.43 2860126.532 4731817.87 3210479.948 3682888.753 3679512.893 3289363.841 3065269.339 2804664.848 2437619.866 2863234.842 21180787.78 19459915.21 14992805.95 18465720.43 26043579.61 22436252.87 3637845.997 3769911.993 2726881.865 4187044.051 4610059.719 2584228.36 2455643.776 6033897.541 3502368.817 547146.7891 2531472.43 3527082.961 2195802.405 2222374.701 3377257.975 5464509.643 3579754.137 2150623.165 2871416.93 1292041.234 2135478.26 2445857.806 3924833.173 3780470.443 12029235.4 3201988.742 2417867.681 4285164.472 4943456.696 7755717.276 2463818.998 5358683.382 8436237.499 6737107.072 4030411.224 2131570.652 3036005.424 3780373.177 2147982.443 2730135.649 987920.2364 1763550.464 20207609.74 16765277.51 15131538.37 18149808.44 24081283.02 18453712.53 4851344.193 4718434.503 3832930.523 5135943.368 4596847.942 3950790.295 3802363.825 4159196.124 3421351.957 2607641.634 3342596.662 3900546.734 1377984.311 1967810.223 1437356.365 1336865 1331188.581 3601626.1 3581508.612 3989507.006 3782859.817 3334614.101 4702728.278 2393146.542 3970009.171 1749428.99 1908921.621 6655329.94 2884072.275 3275405.256 7403277.222 4959823.907 2003142.381 4905791.437 3324072.676 1929117.82 1347899.137 2907751.801 3588666.641 19283425.79 20303220.37 18493692.86 3759892.93 144.8689_29.5 - - - - - 144.8689 29.5 4 144.9227_19.6 2449124.813 870670.0908 835627.3612 979649.0468 1502845.259 1518074.491 1304219.449 1587839.807 1420400.06 1607527.449 1745469.949 1590520.516 1464518.109 1911578.387 1688089.151 1691428.239 1805679.336 1775332.962 1674293.485 1386814.101 1879231.312 1237598.933 1420947.529 1717695.341 1848158.519 1736018.638 2094055.83 1768634.727 1224211.116 887387.9505 1110973.151 962064.3613 1556889.328 1875379.365 2159399.312 1657128.84 1253086.561 1450500.624 3094679.145 2216710.103 2096833.684 2212541.552 2390227.069 2011626.756 2163738.947 2579420.839 2197424.016 1626631.833 1675751.435 1582467.925 1775494.951 1500597.314 1076583.971 1985086.466 1915181.541 1551615.038 2007512.647 2066023.674 1498636.218 1471129.782 2867828.444 1114413.155 1527563.565 1681941.781 1896605.123 2419846.856 2263293.683 2327472.819 1835395.285 1728222.693 2674442.437 1317195.355 1452742.732 2909068.607 2590968.394 1760087.733 957988.7732 2641190.723 1560808.431 1472681.856 1056665.391 1720384.104 2184101.602 1615631.935 2015722.596 1510969.05 1682216.219 1640073.73 1460442.258 1622070.155 2188701.196 1089105.644 1793412.402 1693829.772 1127609.597 1360389.766 1385225.835 1546489.51 1553837.541 1609324.405 2973876.509 2228707.186 1784673.972 1439800.579 1277880.482 2013788.701 1835772.151 2232204.624 1835919.459 1383164.52 1843596.199 1015015.501 1409956.561 1745355.928 1650607.306 1691464.364 1879489.815 1698824.939 2284754.656 2043928.943 2379707.194 2777792.861 2341422.879 1661409.677 1440597.907 1299391.95 2336503.821 1775930.375 1444905.219 1543540.777 1842672.147 1413840.924 1785829.278 1721176.191 1076046.034 2066305.282 1476963.038 1520048.692 1621041.179 1339771.705 1138509.121 1832931.488 1521537.21 1293934.157 1132878.611 1591903.526 1375320.095 1405695.725 1298940.686 2324392.629 1281527.722 2658240.124 2392500.976 1606339.233 1626481.314 1683529.689 1595075.965 1387072.383 1387334.617 2001579.908 1902853.77 1660591.01 653984.9242 2455440.656 1508706.45 1756384.735 1893620.042 1559875.05 2284192.603 1627392.728 1551936.266 1804932.699 1479325.943 2124485.428 1418381.209 1726546.386 1497320.179 2105610.955 2007248.272 1695694.548 1499138.737 2253236.554 1591833.483 2064013.484 2116663.667 1650615.851 1475930.99 1559111.41 1169535.682 1205480.591 1379032.804 144.9227_19.6 - - - - - 144.9227 19.6 4 144.9227_259.8 995863.6884 2810819.102 1480784.267 2675300.844 720196.9976 1186594.465 1457299.737 1542117.677 1379753.236 1300309.26 957999.1265 1247633.302 1034757.929 1189302.557 1182979.975 1208530.376 1134612.598 1130913.911 978025.0185 998924.0139 1292236.37 844690.6049 1015756.407 568408.2302 1367179.725 1301777.541 1277144.876 611926.1312 440873.8391 418947.3367 857673.7674 848804.2517 626723.0523 635877.0082 589814.5859 481991.4896 655565.3838 1282379.637 861680.5381 751255.9842 807378.0355 609642.1658 974013.9052 881726.4542 796230.827 955474.1469 960216.5055 1301252.087 1892292.016 2182344.809 3346073.264 3058477.72 329429.602 713587.4462 936461.2584 780192.3399 1067316.905 0 1199632.925 1132832.637 1164582.097 1228682.634 928170.3771 1206901.282 1074462.529 0 1033067.983 969265.6199 1021168.336 1271723.158 1174109.909 1027696.718 1467649.535 1360821.331 820487.9354 765793.795 1105355.116 1121263.729 1172196.44 1170633.288 988287.3607 1141013.586 994274.9265 969818.2951 924634.8369 898770.9167 909346.6657 972232.2961 978314.3589 795355.8956 816699.0229 611732.0008 947474.1028 1172938.862 880341.3817 916908.1136 2067736.986 3146064.603 3139101.046 3282938.273 1200803.421 608777.9276 981581.4417 794164.0752 991632.2141 1019817.852 855105.7914 978321.5927 946892.7357 1388087.353 626078.9242 869808.9659 934908.5438 1050954.102 988756.4356 823393.0389 870074.2518 943109.4419 912006.8469 1060224.855 710558.6275 1238943.22 892757.7807 803190.9231 934844.0041 805236.7922 800783.5525 889502.287 940169.1237 910527.977 768544.1877 786914.6428 722388.7952 666288.3488 1040967.87 859926.4719 576911.5469 789349.7299 791706.0231 927931.9204 629828.1664 847175.3266 974221.9355 1643333.97 1363247.881 3050342.147 2820781.436 2690200.535 1026954.668 1175353.5 737574.9552 1033636.504 976324.1414 787701.0234 806452.739 623985.0852 952175.8851 862935.0709 801450.1945 775791.2467 866039.1886 835489.9473 1168121.59 782317.8992 880889.8497 849981.0477 850742.2072 801531.5876 699961.5092 988697.2326 1476494.961 750721.728 889117.7072 755696.5452 809769.731 713636.4426 1262202.61 747301.8766 702665.817 902073.0721 777755.414 554422.6156 733420.3299 837636.131 1246957.505 832303.9892 963471.6359 1788698.727 797105.9502 1879781.172 1236425.597 144.9227_259.8 - - - - - 144.9227 259.8 4 144.934_123.8 684667.7834 428866.2028 318579.9238 277047.8603 154191.7345 512989.5451 151418.9742 378834.9462 253493.3139 369609.7416 370967.2388 411950.5268 331377.4205 421342.4647 214756.592 266268.2294 406725.344 262761.0552 123325.6083 140078.227 285202.5589 254816.1517 170970.6105 242759.6332 142770.3777 228919.7256 224084.1997 253030.3995 164360.6229 205469.4203 174414.7674 227044.9615 80441.56156 249940.9773 129660.9455 151999.2583 295504.8339 314509.0075 255093.4277 301551.3419 316076.8249 386105.8275 285956.9282 167620.1917 114453.3004 96807.93687 74396.36642 201387.7386 197844.3295 254807.7503 194107.6859 292662.277 250022.7195 149802.2236 275066.5755 214365.8068 309243.5055 345904.6795 299491.7473 244316.1768 305372.9441 269999.1402 213639.0202 742836.8735 599021.152 530693.7014 268723.3902 268511.0587 247053.9511 242948.5221 372567.2555 300819.6118 213397.8144 211250.9064 145075.6456 338488.5684 249670.2421 216258.1282 191325.1917 213172.6302 228040.5931 164218.5857 312208.7527 177772.2409 281462.9316 182774.8851 294962.0073 196009.5147 104622.7863 149826.8724 250999.5151 158359.5728 278798.0473 269293.4811 148357.1014 172843.1908 256018.3571 382769.8586 196346.8991 137853.5469 221388.8297 209902.2982 271917.6153 311997.0197 292987.2235 153143.9695 392371.3481 318362.9983 405698.55 314669.5837 114728.956 186070.1752 280185.2375 327303.1384 473934.9585 158273.5778 260097.8433 240138.4327 314346.0024 292114.8822 357326.1681 186341.8386 260821.9772 373341.3282 189265.5402 251672.6563 302966.3251 336678.5436 322442.7786 393977.7843 329667.2135 200689.2873 165412.8915 122515.4323 216247.4493 270113.7704 519186.5319 302170.6533 289787.0289 343083.1587 220986.1642 206208.2799 199794.6093 0 259233.6519 0 136612.0421 357906.2135 324932.3388 177492.176 125857.3249 194056.0228 272438.8049 93684.7356 0 215842.2705 102521.1965 240784.7659 130011.1934 362417.8285 305918.0193 0 272318.6956 217779.963 484914.8886 213946.7909 0 165453.914 320610.6817 287363.4862 151307.134 138091.1631 243995.9814 364105.888 298375.2768 245044.6221 337519.2163 347881.7183 349071.1192 238255.3339 0 494643.1344 158807.5118 0 151718.4818 171042.2611 0 0 0 0 429075.3009 144.934_123.8 C02535 Dimethyl selenide M+Cl Unique InChIKey=RVIXKDRPFPUUOO-UHFFFAOYSA-N 144.934 123.8 4 144.9457_150 310898.2755 107023.0166 345946.7674 422700.929 0 0 0 0 140145.3323 305729.3086 192263.4484 234264.041 353348.7987 260596.6063 402440.5911 507387.9557 166762.6225 233883.1841 273246.7401 277713.9567 309655.9014 422068.2523 311341.6795 0 361339.0439 401310.6657 248213.1131 220596.5664 0 0 0 189248.5463 225723.1101 161458.9075 247463.7727 169847.686 313165.3329 241291.4701 280736.2013 292309.1667 218092.2383 203110.7325 254080.975 0 0 0 126253.9122 517060.4437 717610.241 142380.7514 575130.7381 358371.8397 0 0 177431.2226 0 421055.4876 250973.4812 269650.2371 256234.0125 0 316775.3105 375875.0656 323875.5085 329981.1762 284297.451 127565.6399 0 363084.2692 242525.2331 221326.1179 0 313646.8058 240836.908 223265.7051 319674.7577 0 234275.2678 0 268999.2931 294871.6876 248791.9812 253137.8408 0 0 273143.3639 286835.3925 178627.1521 325780.2306 364993.6659 0 234901.6699 289582.5242 205877.5923 0 465154.3141 0 683410.9694 659279.772 494881.3418 99632.33587 115132.5792 195165.2467 0 273442.5175 0 180698.7255 458983.4646 382552.562 215076.8515 0 154127.388 0 214489.1782 0 332885.6128 252841.2563 298891.7023 0 0 0 275814.3866 341990.9068 0 0 0 168193.4307 331884.925 0 0 337818.9176 0 357661.9125 0 0 0 0 0 0 256556.8627 360947.5636 152353.1872 335329.6494 113314.1632 105448.9294 105067.5078 238771.6112 481602.7472 87630.6911 213149.763 0 0 174663.7639 0 0 0 485303.8242 0 283264.577 0 334523.798 302892.5636 0 418423.7478 349803.9213 247312.2945 311188.081 0 258586.698 0 0 0 0 150940.3381 269645.775 0 0 176134.1541 380451.2663 0 0 0 0 0 333672.1692 0 0 328358.3605 149248.5727 419764.9019 35271.44969 144.9457_150 - - - - - 144.9457 150 4 144.9667_27.8 3085203.54 3174735.437 2840128.199 2947342.777 3153709.873 3765568.013 0 4899853.685 2156284.359 2988272.552 0 2231283.89 0 1335314.258 247597.4526 5330849.976 6034513.618 4610154.604 2885479.574 2565838.479 1682657.238 2842032.981 0 0 3985175.874 3161864.926 0 1527802.228 3180280.392 627108.9833 0 291915.4611 2856307.828 0 2642201.715 2796138.241 2409431.488 0 2450031.925 0 4283785.111 2240152.842 2178338.854 719705.4985 4154353.516 2927968.196 3192257.025 2871910.901 3463956.105 3391051.121 3030065.511 2561332.814 1767573.779 4089115.131 231395.6014 1875588.938 3061206.936 1641716.123 1648777.003 334189.1513 2576808.171 275335.3875 2580069.298 220544.8976 316745.4525 227175.5385 3936885.495 1054287.177 2556520.346 0 362762.5885 1256209.801 2640107.252 3043514.195 529527.0543 501354.2769 1629981.362 3314089.684 5100007.385 484893.9219 1221156.514 702243.9144 3394826.052 0 833460.9385 1062211.016 5554608.394 279039.9913 2680310.374 3027183.739 4817458.435 3031911.401 5088593.648 4334066.594 2538202.518 2566256.98 3013238.626 1957687.061 2213136.626 2204247.31 3375176.368 5564289.553 2353925.834 1581876.22 3117170.847 3482237.555 1897304.953 2148845.265 4081860.73 799288.2553 1773484.496 2940296.361 588754.1383 3715104.325 293094.0921 3132249.046 2150671.123 2432105.059 258540.4771 1369668.116 1534678.679 837536.0998 4316233.595 1588081.429 6755313.223 2939244.035 286185.7411 3040682.859 2603284.171 3794433.838 397327.3085 1586767.254 2795976.503 329554.8931 0 463437.4438 1977202.217 751737.2182 354239.8754 269893.9485 2914878.509 5469769.708 2130346.084 1808283.325 2218990.033 1574418.485 2470475.423 2545970.978 2089885.711 1362770.914 2198676.375 0 1210174.541 0 0 0 0 2738546.543 4986014.55 4015139.76 0 1024888.137 1579859.298 1773687.916 2469351.438 3433735.936 3279590.743 557027.1742 1662722.282 2822074.812 6265905.97 2557008.953 1367535.529 3551211.429 2669450.594 3227506.788 2053242.728 3295949.681 1570838.627 2888121.287 3417487.628 3543775.138 1563802.522 3199130.01 4605687.114 2418270.866 4274820.686 2207951.984 2326068.303 2087814.974 2535552.569 144.9667_27.8 C03167 Phosphonoacetaldehyde;2-Phosphonoacetaldehyde;2-Oxoethylphosphonate M+Na-2H Unique NA 144.9667 27.8 4 144.9692_20.9 1305832.721 687161.1132 762237.9197 2130493.654 1418786.538 1427343.956 1433845.346 1447364.559 1420862.439 1444463.084 1415916.451 1251473.602 1229443.036 1387424.24 1405847.665 1395511.967 1296093.396 1371713.961 1420343.972 1353340.44 1400794.19 1541965.856 1240835.54 1498298.994 1378052.087 1319878.079 1291048.728 1310096.301 1548087.878 1446042.648 1460999.388 1392230.223 1419953.315 1459611.992 1500660.097 1263315.7 1313750.411 1436871.243 1375143.161 1369188.24 1467909.951 1445016.327 1445459.372 1462591.597 1341233.915 1367554.932 653607.0717 730435.5115 698858.2392 962505.6941 796945.0025 819838.7772 1079357.563 1058843.329 1359246.435 1229897.346 1406017.268 1290282.468 1341052.386 1126428.626 1345272.561 1309423.056 1330445.106 1483930.971 1397680.554 1546659.205 1434886.746 1283521.017 1394795.082 1446137.51 2232225.049 1550440.969 1249842.211 1220996.915 1330160.265 1527414.352 1424538.241 1316637.364 1444469.602 1377757.672 1559557.15 2230528.877 1371145.394 1536180.37 1386389.905 1285386.776 1473642.764 1605367.625 1437313.079 1377588.714 1509512.368 1390643.055 1264897.037 1369561.965 934718.1115 977401.9261 1187330.671 748460.0377 908396.7506 740651.3217 1180938.249 1002677.127 1529802.791 1521936.384 1425931.483 1786787.377 1736522.797 1900016.588 1702284.015 778584.0575 1565712.931 1243032.417 1626539.017 1286870.614 1357020.101 1581401.629 1784503.472 1396873.06 1383738.06 1567548.878 1323465.133 1177097.238 1315279.726 1464237.517 1195867.907 1323894.992 1330158.48 1482079.466 1472210.824 1122241.093 1552583.586 1361475.922 1511651.457 1692017.754 1711669.632 1615047.093 1428004.984 1476710.196 1546695.658 1612094.08 1218637.391 1142982.323 829654.6217 760868.8036 607538.3346 749140.7381 696861.2839 721182.4855 1267827.834 1084763.358 1641029.11 1346743.894 1261295.898 1458322.16 1329068.76 1506600.732 1785734.932 1359822.27 1433546.327 1488012.551 1988899.663 1691648.939 1604318.731 1584363.504 1731630.016 1190878.48 1416561.652 1148740.269 1189500.714 1535895.134 1165020.612 1275497.926 1368466.572 1367946.363 1348733.301 1235490.365 1495030.017 1450609.19 1822761.22 1273328.18 1470921.313 1818075.553 1438470.974 1420130.603 1691731.542 1447305.073 1356965.218 815215.5113 736725.0771 604373.1219 1311833.754 144.9692_20.9 - - - - - 144.9692 20.9 4 144.9764_95.3 0 0 196678.5631 239915.3705 0 0 0 385535.7945 0 0 0 0 0 0 0 0 0 191768.9285 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171357.4707 0 0 355777.8657 0 0 0 0 0 0 479497.8923 494261.1901 0 455078.8911 449646.9366 478787.6575 0 0 0 0 0 4483957.656 0 687591.72 704414.4889 0 0 0 0 0 398864.2094 0 0 0 0 580010.8607 0 0 0 0 0 0 0 0 0 408227.2489 437522.0325 0 0 0 0 0 358716.7818 0 0 0 0 0 909850.4701 0 0 0 0 580686.2527 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1231820.297 0 0 0 0 0 0 0 0 0 0 0 691249.4481 0 0 882932.6017 0 0 0 0 774977.6349 0 0 0 0 0 0 0 0 560764.4297 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1206875.722 855928.4524 0 1587099.132 0 1456827.19 831344.6054 0 1219974.073 1009747.303 0 998621.935 1360180.448 0 0 0 1174936.272 870448.4908 0 0 0 0 0 0 0 144.9764_95.3 C02924 Dimercaprol;23-Mercaptopropanol;23-Dimercapto-1-propanol;British anti-lewisite M+Na-2H Unique InChIKey=WQABCVAJNWAXTE-UHFFFAOYSA-N 144.9764 95.3 4 144.9986_81.2 0 0 0 0 639576.7291 442830.9257 237978.0486 203699.6596 291568.9495 495339.5848 451157.9359 438040.794 462044.2282 458098.2814 200758.0367 483819.984 378723.389 148372.823 145570.0478 233109.5461 326993.2283 500973.9013 216712.8356 165897.5293 507544.1373 466434.5783 185186.0316 272490.8705 454532.4102 244330.8396 299816.9094 334977.7626 360836.7274 262359.7465 314004.7413 343557.7791 209798.0852 374685.028 208302.245 306746.8356 220791.0615 303416.0768 224753.3167 229231.3243 411316.1265 404263.2079 0 0 0 0 0 0 200876.5659 417084.6958 271434.4367 196198.7693 356613.2594 275642.5963 385942.7227 282045.4907 1728694.107 0 336741.3946 0 0 269175.1379 404240.8761 113923.4116 424049.651 482372.6382 299433.5567 236564.5542 1764429.561 421043.4437 395586.9377 269549.2555 259303.4747 242325.3461 330664.4159 354888.8986 850545.4778 443076.582 270762.2632 156925.2662 172672.9931 232808.048 299570.7921 269868.0956 200403.686 314263.6784 263746.895 188237.0516 240487.6297 319296.7245 0 0 0 0 0 0 0 1466732.918 0 0 0 405427.7246 281260.6483 122456.4488 512982.0464 480258.4092 0 0 414928.6365 421862.0358 178525.4911 163634.2366 267216.9996 405412.5888 654328.6738 345516.1763 900907.8683 0 302361.571 294211.3316 0 0 368196.0037 537051.9792 1290219.016 991978.09 605549.5192 743566.2667 377869.3843 552312.4679 504482.8867 234087.8818 257422.5325 309655.0434 573714.1154 216462.6208 567259.8842 700756.9971 0 0 0 0 0 0 0 0 470325.6056 0 410878.6228 509707.722 368942.0815 346771.9332 649705.2745 0 512229.3926 476960.3958 250683.1395 0 0 819428.5703 165575.2203 575031.2333 431281.6773 0 446585.2988 528283.0873 0 357168.1438 976266.3298 475884.4175 1058300.669 0 562635.783 0 0 282720.5165 427814.636 275056.8323 0 603289.5845 546742.9938 672820.3839 327409.6462 0 0 0 0 144.9986_81.2 - - - - - 144.9986 81.2 4 145.0135_21.7 11398906.31 37478750.91 34817678.75 30745998.03 0 0 11468514.93 0 0 0 27270063.47 4837469.268 0 0 1328174.169 0 0 0 0 0 0 11962387.66 21540644.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28373803.71 30046087.17 38296273.89 39481875.06 41161592.73 37350297.57 737275.4351 972084.0975 802164.5002 699148.7546 937473.0951 767304.9903 758226.0259 1187095.619 980953.9405 794414.3477 1587679.43 1146250.36 771878.4665 747397.1934 750173.9133 714778.0022 1399815.714 776078.2436 780509.1796 1154124.297 1070046.701 973978.8501 747913.4326 787814.8319 973520.2834 731059.4649 847403.1847 766639.6466 744125.334 776100.75 1586221.675 832559.3146 846361.3286 831994.7806 750111.5519 781209.2206 855244.7692 1026787.168 822675.2796 1073955.771 760517.4528 798180.4089 27406567.74 33727788.88 34521338.1 37072411.55 40240631.44 40734202.95 865016.9684 889524.0716 959529.8776 865943.6107 965998.4456 1082984.353 1125691.347 847293.9731 1179153.846 1378894.191 964552.3918 779003.6593 1197465.918 1484635.403 756957.8697 1072813.825 758025.8903 877539.1899 802581.0467 744488.9211 944270.7571 826040.1067 851433.3853 794871.8332 885023.5301 939306.6383 842728.377 974874.5421 1337398.644 971743.2183 851973.2864 769907.2995 959197.4337 1197557.096 880674.0994 793830.9613 1048693.976 737927.1254 734716.9167 743962.3383 755931.8528 789874.4187 26736892.28 31649167.3 36748228.11 33893059.93 37787592.41 34665092.94 0 0 0 23832792.57 0 0 0 0 0 219704.993 479152.3925 0 0 0 1625470.181 0 555982.992 0 0 0 0 0 14236786.33 0 0 0 1860660.893 69325.20768 0 0 0 924781.5468 89327.346 176295.356 0 298006.1541 0 0 0 29614445.76 30102505.88 32382473.08 15606400.86 145.0135_21.7 C00026;C00026;C00026;C00026;C00026 Methyloxaloacetate;5-Hydroxy-24-dioxopentanoate;Oxaloacetate 4-methyl ester;Dehydro-D-arabinono-14-lactone;(5R)-34-Dihydroxy-5-(hydroxymethyl)furan-2(5H)-one;2-Oxoglutarate;Oxoglutaric acid;2-Ketoglutaric acid;alpha-Ketoglutaric acid M-H;M-H;M-H;M-H;M-H Multiple InChIKey=KPGXRSRHYNQIFN-UHFFFAOYSA-N;InChIKey=KPGXRSRHYNQIFN-UHFFFAOYSA-N;InChIKey=KPGXRSRHYNQIFN-UHFFFAOYSA-N;InChIKey=KPGXRSRHYNQIFN-UHFFFAOYSA-N;InChIKey=KPGXRSRHYNQIFN-UHFFFAOYSA-N 145.0135 21.7 1;1;1;1;1 145.0136_121.7 673528.0883 722324.7709 549612.7322 443054.1167 294563.7024 223020.9821 237849.245 450008.7841 409487.0156 330935.1876 0 365123.0784 446409.1737 234912.6082 464990.3918 408254.5573 327681.8855 265835.2256 234493.903 320559.337 480282.6792 0 489949.8094 328876.4351 368861.7821 249469.5251 316266.54 220289.565 485810.2146 323519.631 177119.0373 231242.596 439005.8732 241346.8156 309779.3175 417705.7793 355797.5535 378305.8784 230735.2473 191957.8462 189947.8333 208835.1708 363701.0769 267580.4481 262004.458 293979.1113 457863.8529 437993.7411 588082.5888 484171.4573 468747.0796 555757.6353 217104.38 260398.8192 302461.5638 138096.1156 313262.3875 121497.1418 378355.6586 185133.1618 259022.4279 250698.4702 423551.7238 708992.4366 201123.9133 368637.9319 461791.3563 260276.4654 334796.2968 299293.1331 351460.8807 259788.1143 164273.4394 220222.096 651423.7452 443088.6068 291274.8825 271355.6882 273452.3709 328150.1818 433507.4197 284365.2635 525623.497 566897.8577 451895.9506 334867.2266 322865.5627 264317.3318 421979.5664 433906.7541 450018.7954 347557.9727 283140.6618 203433.7397 557243.613 430930.1882 536750.5973 509847.0934 546202.5638 462052.1754 252151.4986 227671.0879 363371.0586 231299.4104 151261.7139 252003.4474 401526.2766 255688.3567 161252.3237 532074.3496 440526.7389 296809.2256 464270.4524 166119.1515 239025.8331 432872.9182 549809.8886 286639.246 238509.0774 436901.6195 252560.7748 250018.9917 446809.3064 226325.459 481512.0128 475706.341 229688.9975 467455.333 555436.1907 369105.9078 260928.8714 249437.4636 680089.6189 246611.6784 338968.9442 223674.061 280975.2194 289968.9748 478458.4565 337675.6315 266318.5051 343877.7673 353429.5619 558396.1473 503232.1224 553707.9846 437392.1334 473151.6291 269499.9697 279856.2657 434294.9669 381286.5945 224253.4579 182176.6717 255866.7179 338296.3855 229370.842 253490.1385 354554.6335 460811.5738 322192.549 554005.7272 537764.2786 272782.6446 210020.0741 239173.83 356074.8008 274587.3294 301365.9356 516343.6097 443053.8898 219890.2597 325283.9967 569437.2301 428356.1991 56954.99224 315070.3169 422165.4403 316661.2561 431396.8911 369808.4916 333269.0747 447796.3255 420262.1036 421087.7764 238780.295 327084.3923 453347.9922 339845.8624 460130.3044 394604.0534 145.0136_121.7 C03212 24-Dihydroxypteridine;Lumazine;Pteridine-24-dione;24(3H8H)-Pteridinedione M-H2O-H Unique NA 145.0136 121.7 4 145.0297_102.3 476729.2432 116846.9903 38402.50213 142880.3594 1066272.045 1060596.396 146212.4994 42976.09276 345426.7606 331950.999 379160.4812 389471.9982 0 365112.3131 128272.2793 423625.848 362604.8133 242952.7167 79271.39112 330697.2491 444810.3559 479047.3725 821440.5757 450428.608 1059238.395 1108915.941 513817.3598 373666.7842 297684.3078 359582.8894 426256.9267 396347.9047 444216.4744 404702.0726 335999.2329 591874.3217 660837.9851 553598.8326 101021.2774 183319.7482 330447.5534 438507.2464 290031.787 332618.6765 573758.397 544067.8344 70310.84719 74090.05782 78535.77455 0 839760.9536 876140.0336 586022.8741 592452.9117 410157.0961 250007.9202 413832.707 331756.0405 388360.1071 355994.8809 392739.0123 315887.4287 532622.1333 461214.6634 371406.323 283316.0056 456370.0325 359447.4683 0 0 247102.3395 335903.9367 661604.4782 585596.7907 105990.0221 212536.5381 171875.5197 331546.4212 243294.1122 469939.6763 324934.4283 259132.7784 397152.1411 0 373394.7122 0 0 225367.8085 398578.6934 520145.6472 485671.9643 369014.0957 922818.6956 878196.2995 792088.6673 836224.5185 169772.4815 0 439532.2368 420949.4292 656897.0822 656446.6142 280385.0335 429141.7312 1061290.026 247256.5875 523789.1349 221417.5024 0 0 281468.7633 129299.4698 520091.1536 101758.0969 366748.9056 224992.5074 424644.0688 197127.3188 460206.3119 362225.5118 620101.7331 665579.2848 525044.2965 270386.8495 297058.6989 447831.1406 484266.2489 505064.6372 752265.97 0 435530.8244 454207.8693 367800.8887 247910.234 763372.6127 397586.5814 238205.1215 357171.4479 551109.9523 756200.5473 553590.1997 855026.142 354060.6122 394859.0445 325069.5878 326194.8364 280760.8435 262820.3764 400444.8725 407008.5905 315634.404 305127.8698 353807.0185 319820.5666 358174.5849 414092.7883 357915.1494 405196.5643 293936.9488 387828.263 443733.9974 478111.0104 395897.9135 462643.2249 346615.4264 455281.0891 329124.0441 400532.3565 411556.7561 302350.7033 269520.6499 326147.776 332194.8352 300215.0867 350733.4118 328511.4545 290214.1501 330116.7368 315112.7174 281687.5713 373019.5241 382338.6883 323184.3791 347954.0331 228929.0508 388446.0814 404286.5289 1428867.281 297044.2419 299602.8993 356917.8311 145.0297_102.3 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 145.0297 102.3 3 145.0373_36.3 0 92050021.18 108454849.6 106877744.1 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 98944000.47 103280897.5 87717050.41 69527287.51 96813529.83 85140264.51 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 42293631.79 66123893.31 53538690.71 43298339.9 97385238.98 93255931.12 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 57105559.77 73883804.64 36146150.74 58911872.14 99090904.23 104013311.8 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 72424134.44 91110162.81 54395598.96 0 145.0373_36.3 C03007;C05827 1-(1-Oxopropyl)-1H-imidazole;N-Propanoylimidazole;N-Propionylimidazole;Methylimidazole acetaldehyde;1-Methylimidazole-4-acetaldehyde;Methylimidazoleacetaldehyde M+Na-2H;M+Na-2H Multiple NA;InChIKey=GCQHUBANENYTLB-UHFFFAOYSA-N 145.0373 36.3 4;4 145.0497_178 1939570.562 1306639.305 1289254.871 950937.6596 759904.684 1489268.28 1650968.979 585643.4185 1281531.113 762805.4188 1064861.055 2215090.848 1319235.319 797993.7419 1311839.022 1653886.593 4174034.565 758697.8028 1507139.687 2115271.364 2075722.515 932491.2261 1365358.717 940056.8801 1442163.342 406960.2978 1507433.671 1713893.345 980452.2345 1328903.872 2148359.039 1321480.005 1338516.441 625242.3438 951837.0533 749795.0145 955438.0042 561367.6645 2087517.598 2153735.146 830860.8583 813978.5878 1047720.247 909634.1905 788846.764 444339.0118 833954.0188 1490382.324 1492145.384 950777.3031 1040398.038 1102249.9 884811.1126 2072048.073 2065639.493 1175452.09 925022.3614 1527087.662 726460.3772 3729521.342 849836.7019 3512694.581 2359320.907 2239299.187 1763360.789 544582.795 1636048.605 1457659.479 1343956.796 2269288.462 1190894.593 1225588.684 1278959.878 988842.3068 256818.2473 500077.825 2538600.841 1054977.735 1464008.672 1702537.894 1221929.144 546044.3956 1251963.652 1652976.709 1367478.72 864729.3354 1217508.033 946797.4415 735315.8308 1134905.135 1465991.833 1142834.703 1191203.222 456449.8155 439343.5494 1273961.511 865017.6553 1812215.735 764345.2913 1852772.44 2562101.224 2532401.616 2141153.1 1286726.57 1159689.807 1097583.342 1602172.502 965173.8541 1388168.839 1880501.518 1069294.51 2243728.547 1371676.989 1023839.77 1521579.352 1468416.035 1888740.987 1542594.042 2176335.181 1831365.846 1025217.889 1516261.311 869214.438 1644382.834 3249381.253 1178664.852 1512538.607 1790240.653 652961.8867 974341.436 1876001.462 692920.4828 564158.1288 1293814.633 771483.1012 1897446.411 992513.8762 1433587.123 372079.8009 653241.3838 939253.1534 517537.9312 734393.1482 494421.5057 512693.4409 1232671.589 1471111.495 1467668.228 2807677.171 1922322.292 605693.2786 2019533.797 441554.5422 749842.337 1154266.035 1310739.774 2242624.01 1442850.392 550262.8098 1029285.861 1736967.193 1129785.568 1042311.265 2049373.622 1926433.592 2797539.735 1812240.448 647742.953 1513908.412 1490841.964 1823191.761 650942.936 2871700.089 1153065.753 594444.6187 1570946.939 266801.862 1162181.859 1323760.148 1360032.21 1450618.277 1161977.761 521037.3745 1011999.541 954416.6119 586289.7018 1313885.903 1091432.292 1393378.584 1527043.618 1570594.063 145.0497_178 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 145.0497 178 3;3;3;3;3;3;3;3;3;3 145.0612_22.3 57292529.52 20754696.07 26015088.14 26977925.2 73824976.86 72660368.28 46991191.63 63708844.58 109658546.9 74271798.06 95088485.01 197632415.9 415293462.2 73528630.85 74921902.4 146235076.8 98617658.67 44801580.73 70171601.02 80470026.25 98636190.14 84835437.36 168380937.3 96187203.35 76778273.13 72038428.09 186528807.1 81773866.79 103211946.2 103803272.8 117689508.3 76737800.1 124773219.5 131253719.9 81342330.83 171370949.1 144877541.3 194558918.1 101906722.4 107808079.3 161104867.3 122026234.2 71121839.75 93086789.91 68230059.67 71854214.91 26667859.47 26723858.8 27468945.63 51357686.37 50779262.68 55315032.7 55105439.49 55794645.74 90016245.32 66768987.49 88205373.4 81336493.11 77351908.72 172283554.5 97134023.25 118112040 138110625.7 98394372.98 108959252.4 74172311.49 65979522.32 129964388.9 118189429.5 159970799.3 90883200.96 76808407.22 55433214.05 49273112.95 119089229.9 88401284.89 84631866.98 96744704.81 67734654.22 105570390.9 110672767.9 84228334.72 110570828.7 180517710.7 91856373.97 491164290.7 104514101.2 79438413.45 86828252.87 111056178.9 67608968.01 105338484.5 76999003.85 74880401.44 51361217.42 47637684.7 46818546.7 26330066.28 27804929.66 32558764.44 32794413.79 35328056.28 89782304.35 67575387.87 261072402.6 71371250.91 137687095 64834591.44 84875328.65 107567625.4 198400258.7 80312254.87 82549636.86 90256558.07 109235696.6 80136925.89 78247199.1 102390910.6 113869486.2 111752068.6 37472692.99 32811386.48 136452565.1 131009493.3 221874809.4 98375816.15 137601985.6 84820996.19 231963465.5 281321696 86190521.63 123801100.2 149110779.7 72666990.55 254561093.7 60900766.9 79519791.62 118310389.6 78631646.41 68813313.86 52499152.89 53777336.76 26158852.97 27790050.6 23853802.7 9853996.829 16124090.46 13516787.93 28216436.16 23416989.57 47031538.89 59727417.65 70967158.92 52067283.24 111404161.5 115454360.5 104561959 231763438.7 113118502.2 213614237.8 106129281.8 143072913.7 95555581.23 119577789 134420362.1 142337841.5 81777350.22 21659096.67 19566351.85 102484078.3 124274116.6 230836272.7 71343325.24 116441958.9 176423814 144504225.8 96705194.59 121828088.9 169837018.1 109760385.6 249689635.3 165718657.6 108463813.1 106809940.5 176779336.9 61230185.4 52152210.39 10238224.26 17064713.19 19819922.29 100365780.2 145.0612_22.3 C00303;C00303;C00303;C00303;C00303 L-Glutamine;L-2-Aminoglutaramic acid;Glutamine;2-Aminoglutaramic acid;Isoglutamine;45-Diamino-5-oxopentanoic acid;DL-Isoglutamine;3-Ureidoisobutyrate;D-Glutamine;D-2-Aminoglutaramic acid M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA 145.0612 22.3 1;1;1;1;1 145.0863_165.4 408134.5494 926352.5974 1100593.642 630409.4718 631172.6519 617326.2223 1129184.135 1128208.898 1079581.937 812512.6483 964683.7323 621021.8821 1034569.648 602222.5645 979903.5704 671933.8715 635918.2203 968261.6328 386906.9517 261661.9373 731760.3826 531356.8995 1219869.473 925717.7795 710868.2413 520408.2083 808116.9743 792916.3116 591308.3889 805622.1444 502398.6907 534467.5974 620580.8484 520589.1336 445299.8211 587295.9969 471962.624 636006.2014 629042.3799 730840.4155 420291.064 604297.1151 683805.0113 1505052.052 820823.4839 679234.503 284297.0079 257512.8361 324671.336 1059989.527 814035.2034 562309.3368 346691.4381 1252130.892 827393.5527 813836.9362 803343.4323 730682.7451 547624.6416 486572.2292 701042.5696 1469565.211 2033172.526 581512.5184 807120.1525 438905.1675 668775.1608 1080066.975 800188.9008 918630.0254 544666.8343 1083571.752 246784.2469 769182.4559 569623.4293 750340.707 771279.3052 851245.7917 728504.1203 702955.8096 773577.1218 515752.2242 353147.2728 696885.9015 727818.6712 551192.6798 239660.514 720542.9592 362017.2229 604241.886 199066.654 414903.2638 362750.503 1091600.417 573859.1729 461637.621 723161.3206 391448.7921 316572.9064 529902.4797 1395962.275 1030850.82 575776.5959 561244.0917 657250.57 483102.3969 492449.3041 501636.0366 964282.322 619256.8626 433998.4763 536884.1563 632352.8724 592579.2414 370702.2495 1238800.925 847320.6586 787503.4993 529638.907 385903.1483 621601.3211 749447.9378 867176.3162 609314.4934 611426.3064 883206.7074 322337.348 723795.5267 1381024.026 561019.7549 1488669.709 845020.5135 561516.4348 893918.0996 957847.6395 335618.9204 613969.7139 351302.1895 525423.1283 601798.7473 653607.6349 1176810.56 516963.8749 445941.4132 310279.4731 586323.8288 483990.7864 363318.4671 695584.7379 606765.6679 571835.1525 568312.1319 906665.339 685864.6422 607406.1742 469375.4269 1533729.448 1336340.081 518243.9252 384022.6538 546099.0921 459263.937 172041.0897 1482983.392 682518.4108 637543.0559 569611.5795 857691.429 571305.7303 649957.532 802222.6439 1514971.36 813993.7777 561320.4509 870985.124 630545.2299 501169.1163 563493.4451 905884.914 482508.8772 527820.7933 641977.4389 802960.0533 479451.9371 673708.2594 1644913.294 438726.6129 164558.7479 237057.9082 538808.6659 746162.5133 145.0863_165.4 - - - - - 145.0863 165.4 4 145.093_21 1474575.646 0 0 0 3053452.066 3767771.229 1120209.091 1532402.077 834299.1169 2164107.452 2969452.721 2973745.726 4640998.619 1858080.215 2485563.621 1627482.786 540005.7975 0 2126080.758 1715362.747 481853.31 1139526.582 1457312.151 811444.5675 1332784.727 2335013.148 676904.2512 129926.9582 305610.6991 1999442.864 698770.7772 71439.73698 282876.748 330859.8595 1321264.062 2224324.817 1444588.15 1084132.559 169437.0116 1560131.297 554494.6505 4738406.727 3567714.577 867525.4119 5032572.683 2123231.991 2254619.104 2352586.523 0 551755.5011 861037.7868 2842064.453 299795.5911 1368220.202 1195513.321 783209.4209 1430326.943 2360334.023 948791.6945 3758283.334 2404744.742 1411987.306 1544968.146 1351732.369 2173524.717 1052586.937 747605.4188 895820.4137 3378005.002 1087347.304 2093314.815 818413.0591 301208.6404 2343103.856 3242373.888 2518764.913 2944605.05 1088127.062 1322888.743 515860.5012 603534.8845 3682014.807 1838041.337 1098088.414 730741.7405 5327141.921 1445828.545 1890934.868 2301228.238 536851.0576 1958227.628 1892010.785 2386420.59 2156134.533 237434.6302 244787.3256 1137787.033 195313.0665 193621.4002 1283133.904 228390.7976 267058.1947 845052.6226 2032095.6 4961011.468 709634.0061 715285.6739 357177.4607 2256283.604 1738394.708 1514075.792 1700044.401 2597584.306 2134609.02 1470065.873 2457782.728 1457079.334 3021546.78 1395547.241 5329744.969 220701.1858 902109.5284 614885.153 3347530.087 3572701.83 2351702.215 571313.91 1575841.385 1214555.361 5560419.852 1241086.628 1515437.07 1869847.969 1547401.703 3011438.923 324020.457 347641.2644 1535697.342 378881.5645 2360237.746 1586359.594 2415594.178 2344988.744 696390.1333 197868.2683 9191.728071 23697.94485 2583084.323 1516600.445 1148717.363 3196580.686 1880428.272 1386712.969 1836224.495 1510820.479 1273258.232 1130718.902 1627176.3 1497625.043 1618933.365 2412316.411 1516355.02 1332296.516 1697451.381 569681.1453 460669.8225 2156189.126 1338334.991 308612.4602 1871534.308 407796.4922 800451.5941 210775.2897 2727664.761 3268459.155 5799272.405 4270587.481 517505.6295 2310189.069 3394223.182 3646403.85 677097.8031 2037145.529 1207299.689 2212239.098 2811902.081 1674258.166 1115695.668 37573.94784 0 1182596.261 145.093_21 - - - - - 145.093 21 4 145.0975_127 16481853.56 0 2384329.973 2291931.258 3472945.458 3066360.544 514445.0253 305914.3093 288570.6537 754036.3798 1189191.942 1184465.404 3072960.293 875343.0467 707437.6124 1006744.3 1017131.936 354814.3331 235894.0853 530016.0665 597213.2723 803664.0066 360301.5725 222567.5872 1562493.802 2197329.466 331800.2821 297276.6024 442900.0516 302530.8526 149996.1966 336862.2651 1420061.542 235520.8935 358471.501 303459.0905 362393.4546 613419.5019 315850.2848 774290.076 911090.431 356364.5572 367426.8021 217690.4336 947582.5253 2218333.822 2467401.868 1606186.062 2146585.611 8611123.993 0 4272999.401 527420.7617 0 1113710.295 337673.1608 707042.0538 684599.8259 233087.6704 0 771282.7735 971157.0239 1359752.038 6540252.108 3846896.537 1688902.215 1363153.48 386910.9448 183178.7285 617490.8426 741687.0919 830474.1369 539184.7641 1189239.756 516894.8243 925094.4644 697106.531 702492.8292 511296.6173 517480.8099 0 325060.842 1613908.999 303267.6272 435376.7268 363441.5386 481553.7579 0 505395.1968 1516358.744 748216.0621 564902.0384 2080846.205 578294.5358 2996050.84 2199763.814 4998041.136 5156291.566 4412555.76 4682259.689 756050.8622 288673.5589 187118.1251 907755.7884 1057421.079 471350.7941 473210.7577 604202.7008 2654948.84 637345.3164 9140202.82 855040.208 485834.721 538366.0221 421316.4763 500879.8619 446966.0479 435367.3471 445032.7915 625943.0404 586777.8453 939997.5298 756450.413 725930.4257 5518798.085 876233.5734 936294.7742 690053.7768 2150951.907 5667312.049 1451974.171 635317.4075 967982.8405 255515.866 911779.3573 387523.4389 0 358139.7004 570389.5603 426663.9238 3406356.943 3180339.332 3417903.71 0 4965886.75 0 3397381.072 2666873.285 272774.8284 621292.2084 191101.0967 186901.292 490752.5305 450303.8651 363454.1271 372272.7194 1696128.687 865629.3498 395748.8723 969758.2844 3282640.755 726957.9836 1105118.261 826626.888 2602446.257 761972.4123 358042.1222 551327.7659 253282.7182 480812.6602 303104.0593 685999.6982 236443.5962 909680.983 1444295.457 575902.9651 213609.3136 329029.1246 729510.644 505897.4794 1361127.068 302898.2732 428228.3121 1004119.442 584213.0775 2442279.643 2266837.54 3008455.5 1472546.875 4025634.233 15206884.74 145.0975_127 C00047;C00739;C01142;C01186;C05161;C16440;C20277 L-Lysine;Lysine acid;26-Diaminohexanoic acid;D-Lysine;D-26-Diaminohexanoic acid;(3S)-36-Diaminohexanoate;L-beta-Lysine;(3S5S)-35-Diaminohexanoate;L-erythro-35-Diaminohexanoate;(3S5S)-35-Diaminocaproate;L-erythro-35-Diaminocaproate;25-Diaminohexanoate;Lysine;(2R3R)-3-Methylornithine;(3R)-3-Methyl-D-ornithine M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=KDXKERNSBIXSRK-YFKPBYRVSA-N;InChIKey=KDXKERNSBIXSRK-RXMQYKEDSA-N;InChIKey=QKEWQOJCHPFEAF-YFKPBYRVSA-N;InChIKey=NGDLSXMSQYUVSJ-WHFBIAKZSA-N;NA;NA;NA 145.0975 127 3;3;3;3;3;3;3 145.539_36.4 0 8800910.111 10318128.53 10657501.32 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 9754744.999 10077316.88 8547598.254 6998984.991 9244042.984 9777650.917 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 4868687.985 7377052.848 5748816.049 5250069.706 9922605.023 9315057.841 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 5856517.175 7470918.991 4741984.174 5649180.608 9607062.45 10125582.52 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 7351392.183 9775125.214 6205210.369 0 145.539_36.4 C11156;C12256 Triadimefon;()-27-Dideoxypancratistatin M-2H;M-2H Multiple NA;NA 145.539 36.4 2;2 145.9229_191.2 772314.8122 645434.801 595174.1245 426412.0618 774821.8085 732629.711 978486.7233 924947.0992 838359.3626 827378.302 745808.5129 611894.9914 668535.6032 726888.0592 752745.0019 683727.8587 695047.7027 691743.9724 590334.4009 639012.1552 614726.2706 513453.2671 505821.2836 505786.4825 349705.7243 340612.0953 576939.9377 541270.6709 594769.9574 598266.1482 505813.3743 564413.3926 453684.2487 520415.5933 576049.0827 603332.0789 512529.9837 573508.6035 676992.5305 692752.6765 579682.896 633018.7229 655762.5503 665356.5768 421824.1188 555980.9842 207954.313 488101.4674 506011.3713 414103.2991 408154.8309 491130.7281 423128.4042 418618.1273 641904.1434 477425.4331 814316.0409 778800.4545 701630.0408 640560.0111 780295.1569 711798.2652 693537.1809 818751.981 620521.2891 720670.9039 761612.3246 655748.2511 728654.9133 478595.8599 743161.9847 682675.272 657836.5109 669635.9749 613216.1727 615070.0436 639667.5891 678694.0765 669397.7934 694874.4864 706361.8113 739493.3075 699426.8623 636020.1511 608622.4564 517199.082 615183.4453 649849.4673 637428.7593 610667.8586 675939.0603 596832.4741 333424.2601 399644.395 415510.7695 195604.8062 510064.6371 623226.985 386613.6708 539918.3976 381852.7202 313902.0105 501916.3545 782041.9615 716930.4558 737791.3825 735088.1453 541936.2952 611344.5165 637838.5288 404911.1391 648970.8511 640180.459 650194.9746 646166.3802 720222.8819 588630.8853 553894.5832 738045.1022 728892.5559 530359.2221 489808.5455 586793.0059 771050.6887 513550.1862 605260.3266 702592.9632 679136.3866 736564.2941 731995.2217 622266.3235 717650.1048 617596.4409 481180.8051 501768.9514 587853.2069 664129.65 533786.3441 683838.0371 540800.2748 550611.4757 486155.6596 602624.0137 687896.7051 554419.389 633779.8495 601333.7589 609881.9595 316856.5223 433683.4893 478675.179 451107.5242 436931.7721 541457.6129 660775.0637 550633.3607 500697.7752 575189.8579 486185.0379 525124.6884 732228.9366 502950.7996 571200.141 584143.5094 617697.7434 551635.2986 528213.9971 507588.4364 573667.5802 814964.6309 741393.663 774854.3829 695809.828 648020.0596 835793.251 821437.818 637026.7964 559087.3791 711186.5698 632755.2009 687161.0996 560184.1672 686582.9814 587817.6159 774488.6755 615029.2487 467948.7653 702279.0074 744549.4336 821156.9414 448345.5153 145.9229_191.2 - - - - - 145.9229 191.2 4 145.9781_148.3 349759.7361 0 176764.1417 171296.5918 256831.0259 245812.2399 298916.281 380285.3419 352918.3993 300489.1548 322207.198 252876.9025 250276.0876 227366.2696 247122.9091 304685.8439 184337.821 88496.55188 163193.7263 319678.2151 173585.6628 327820.3582 155571.0385 228474.5352 263954.6049 223336.2449 275894.9994 289086.6159 300628.9264 229398.7976 277772.1863 352570.2086 381342.6528 189004.0722 166229.0719 230327.6601 184241.5731 246481.0209 232711.2097 305253.4231 366173.7092 212467.3154 192774.0154 237270.2436 204453.7976 247617.5947 254153.7788 161628.9911 193494.2819 238015.3214 203193.9378 264359.8327 192510.458 288287.6278 208886.4814 315596.46 155616.0025 171413.6824 163107.076 338266.7158 350846.4651 210722.6753 364327.9696 365302.5624 413894.9335 166803.7431 248669.8529 326603.3515 181535.6275 213610.3463 210427.2781 347789.1509 231811.9804 304929.4775 161578.1076 206911.1489 251037.3883 87389.21203 250606.899 351405.1985 363372.0531 249251.3092 200703.45 176119.8048 239843.7335 317220.3663 344574.6443 214682.6785 315506.8136 276033.469 205456.2632 229522.5743 96897.32858 343504.4909 173067.1596 136104.2243 325445.4194 186138.1353 183896.0633 204535.4687 137168.8154 170086.3892 82216.82724 289004.3698 255996.3424 167767.5787 295391.9564 392763.0574 228213.0676 297665.3768 220382.4697 64268.82256 286227.4138 195504.4839 413803.4625 318078.1585 79582.57231 354273.938 349104.3719 251714.0046 249970.2434 146275.2325 230797.6874 61511.13285 178394.7254 132494.9476 342924.7958 275313.2323 334856.1452 313179.2999 270101.5416 273245.2099 273394.4419 414914.049 216846.945 329222.2292 349675.5027 290124.7527 228707.4598 345034.6162 309621.8965 329164.4303 290598.899 352163.138 191120.2634 96705.81785 0 121524.9955 306047.139 161019.3848 343729.6575 50162.66912 280336.1458 235649.1448 231291.5207 280525.1075 301237.6803 256372.5254 333831.1326 362092.0628 341065.0187 336719.2483 227005.716 149916.3162 156198.7697 351126.7061 350254.0657 444923.5275 185571.1572 194281.1759 217170.2945 306085.8378 307951.3987 247073.3088 163131.4327 209125.9998 357341.1752 217767.1625 141879.5172 192492.6638 301493.2318 284755.1301 160572.7798 275838.0207 247812.0724 276943.8998 285877.7439 168723.2347 0 256517.3844 290596.3825 145.9781_148.3 C11033 1-Aminomethylphosphonic acid;AMPA M+Cl Unique NA 145.9781 148.3 4 145.9828_176.3 647307.1023 0 114657.9319 271228.4372 340142.4897 344278.3688 424788.4938 148617.6241 219368.1834 284311.9526 241045.8943 299978.6142 200611.0109 141856.288 262700.6259 280110.7836 386905.7531 404323.2058 161814.2114 205627.3919 238656.0645 258492.162 392534.911 171790.8022 304579.5471 93920.72412 491692.0547 247312.9966 125489.31 253219.3631 193296.3519 221383.0521 257740.7809 210110.5112 372185.9776 439034.0968 319630.5139 464649.6284 346433.3007 414505.8793 431604.5421 252303.1158 270546.3582 287765.7526 323518.5466 224414.1091 0 220566.3811 0 202724.0156 141330.2964 163012.2572 273373.6353 136290.2274 261032.0353 534509.5904 204051.8208 177598.7464 331487.9751 304712.2341 228430.7237 265935.5301 440740.5859 421083.6778 427249.2864 447842.0476 510814.7568 503595.8892 189774.221 358575.2013 205097.692 326104.8731 240704.4358 240853.3896 108836.8065 208125.4872 284166.9944 403195.4462 356851.2509 281842.4367 396314.4202 279075.8098 316099.811 446350.9123 136757.8544 308208.455 390279.5955 418910.2704 301514.7194 310284.6232 288834.4792 347358.5419 172722.8061 186309.9472 145060.5305 219051.4272 0 0 210257.3412 108328.5494 354496.8519 272453.9008 249715.4687 245056.3721 312265.7116 320295.6817 205432.0587 447950.8489 379488.6544 252565.793 190366.5126 304140.5192 238243.2084 203074.1704 363247.3382 408123.8478 304227.5797 357599.2888 424296.9213 320626.2395 182829.4319 66347.48135 456937.5775 368952.0677 262683.8545 289181.078 455154.6512 397643.9411 0 300396.2378 310945.7476 391354.7274 432756.7525 240471.1862 344834.0442 366437.2891 441626.2669 406101.9586 444764.5256 159904.4092 409898.6122 433830.0452 0 0 0 0 0 0 282674.8872 151530.5807 292726.8511 256688.8514 250698.1099 235727.2689 294688.369 291904.4566 316558.356 330352.4697 239185.8098 242004.7784 247594.6152 236542.1222 324651.2479 240645.3307 314745.4194 272463.5397 300040.1497 282660.0087 243069.5092 0 0 0 0 0 0 0 0 325300.3994 439456.7054 0 0 0 0 0 0 0 0 0 0 0 0 145.9828_176.3 - - - - - 145.9828 176.3 4 145.9983_26.1 1806204.321 2283101.045 1578672.34 1525245.749 0 0 0 0 0 0 856146.4421 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1361998.029 0 0 0 0 0 0 693910.25 0 0 0 0 0 0 3548736.203 1582944.242 1382598.002 3049652.827 2054548.144 1301417.382 1557507.681 0 0 0 0 0 0 0 0 0 0 0 0 0 7082943.468 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1191398.302 1130038.982 1859156.644 1562404.132 1698279.497 1473756.688 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 2159762.828 0 2905455.967 0 0 0 0 0 0 0 0 0 0 1588148.621 1573493.112 1947071.675 1331019.132 1230714.544 1063141.075 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3821255.152 0 0 0 0 0 0 0 0 354606.9357 0 1179258.911 1090857.035 1243971.849 3031726.168 145.9983_26.1 C03557;C03782 2-Aminoethylphosphonate;(2-Aminoethyl)phosphonate;Ciliatine;D-(1-Aminoethyl)phosphonate;D-(1-Aminoethyl)phosphonic acid M+Na-2H;M+Na-2H Multiple InChIKey=QQVDJLLNRSOCEL-UHFFFAOYSA-N;NA 145.9983 26.1 4;4 146.0129_20.6 170548.0504 416512.4925 300752.9584 613222.5646 198312.7122 158349.4668 250998.2971 206569.4565 124394.4534 62708.14526 66081.66737 247181.5306 256116.596 45652.38728 76166.71388 59080.38732 87782.12658 342569.2622 57906.94153 29803.01166 66511.78014 72769.29661 100009.9871 96308.6063 152472.1201 266088.8401 79701.905 73798.07985 51150.21009 126552.767 91395.03077 84920.3052 202705.7608 101957.1193 354189.1956 215264.9245 213868.0267 106754.6634 30114.94029 84799.32253 57971.09248 74938.15854 60405.38436 495930.2963 149975.3994 144410.6271 1225278.845 165921.432 413433.0315 846507.9661 449773.5147 485072.8215 0 0 52981.94152 0 1214893.046 0 0 247314.4388 0 0 225524.4481 0 0 0 0 29131.24707 195601.2367 125621.6646 0 218894.9932 0 0 250511.2695 0 45176.83937 0 45396.02784 125029.1915 52125.11386 0 107036.475 280100.3845 871597.0754 461433.0129 84374.37984 23265.96288 0 113006.3719 0 83223.30827 56794.49248 64584.98206 341970.6474 324213.0603 669909.8086 494691.0751 280082.0668 254654.3624 0 716912.0621 26043.2082 428738.3922 210693.236 0 39252.79959 0 0 462392.6453 113207.4566 404979.0309 86103.03344 0 28346.01364 4874.306661 0 27163.98712 0 63223.12494 878640.3026 0 0 38248.75758 201565.7716 62888.61876 0 15245.83038 179088.9457 197022.4553 53721.89312 45556.06859 186032.4354 0 216170.4474 0 7428.646092 0 0 1192.383024 158012.439 40411.26935 259570.3993 256018.5614 564442.1568 412451.5748 269922.228 277136.2509 35376.84712 181538.9463 52340.09729 0 58143.66516 37678.01016 150913.4876 56397.30057 79758.71504 569338.1344 55830.63575 198369.4757 107510.3214 87498.87454 77776.48352 549472.7351 103911.7077 318785.0199 307400.6068 0 1382149.813 75682.89069 73418.78724 52397.05587 42878.94898 107486.9538 112314.9234 237932.6844 146496.2769 63500.69239 112278.0464 71735.95337 140457.2072 107190.4771 56433.44736 47749.45503 191000.6423 85246.82002 93503.98815 291347.0509 252660.1279 486557.2399 356053.0901 146.0129_20.6 C00380 Cytosine M+Cl Unique InChIKey=OPTASPLRGRRNAP-UHFFFAOYSA-N 146.0129 20.6 4 146.0169_21.8 134964.9923 1376866.051 1147539.576 1010063.198 0 0 121910.9862 0 0 0 1752169.223 0 0 0 0 0 0 0 0 0 0 391359.3036 745500.9765 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 834983.4934 902677.5387 1325379.688 973617.6763 612603.2929 707221.4706 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329819.8879 446443.858 746402.698 521733.0512 664449.2319 559078.5884 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399769.4544 431065.8826 787848.8321 1004995.502 918007.0426 1091269.085 0 0 0 178521.4974 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95595.96126 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 878064.904 1014423.173 966939.2447 252104.4525 146.0169_21.8 C00026 2-Oxoglutarate;Oxoglutaric acid;2-Ketoglutaric acid;alpha-Ketoglutaric acid M_[-0] Unique InChIKey=KPGXRSRHYNQIFN-UHFFFAOYSA-N 146.0169 21.8 1 146.024_199.6 2607837.99 1997021.974 2377254.046 1597130.137 2480674.455 3081148.739 2372173.561 2276966.221 3330421.28 2541574.461 3209158.919 990576.0803 3156532.546 5416786.054 5023176.381 4315500.215 4036830.569 1646809.94 2784626.327 1671256.028 2383064.994 3539142.02 1857933.111 2687997.305 2287731.894 2844361.733 3425029.479 4639943.356 2219702.461 3887156.487 4114753.383 2517814.958 2551990.042 2592269.619 2801680.962 2903338.867 3480995.772 3474946.281 1742363.971 3365735.008 4075744.391 3605484.961 4789641.231 2959212.462 3979299.22 3308931.959 1441401.928 1051085.826 1604420.241 0 1923034.204 2515318.768 2794515.7 3383929.466 2968914.134 4551577.074 3466384.177 3545748.98 4074834.979 3605130.116 3076788.922 3734271.464 2395835.785 3175214.854 2803801.837 2451940.2 1545205.149 2256543.027 2401714.607 2311575.455 1586565.368 3533427.756 2833541.639 2695008.003 2468871.67 3701625.772 5399113.088 3536550.138 4950565.142 4232834.795 3437053.266 4295498.588 2880464.672 3161737.14 2445981.066 3350160.107 2652713.723 3151335.018 2726020.224 3801882.812 2542137.317 3056686.184 2039968.336 4103851.277 2615211.612 731130.342 1674667.046 985102.3986 1863400.872 1493984.731 1787960.726 2248817.664 2425272.767 3004397.599 4138757.801 3556157.417 3148105.983 2845152.035 3820269.523 5275877.915 2494477.766 4413413.141 4358603.278 4890885.31 1719310.118 3845776.223 1919349.294 2285937.412 1807231.012 2339890.663 2444820.88 1363249.393 2416756.7 1929064.744 3452531.758 3129119.546 3350875.294 4144194.626 4438284.351 3283515.305 4011842.687 2910856.773 3194785.635 2946813.885 3469254.7 3954859.298 3127019.516 3395402.961 2521358.719 331900.2693 1438168.729 4189475.313 3652391.312 2262867.812 2904616.24 1793433.81 2126873.542 2364049.012 3385905.909 3224189.84 3109902.031 2199959.097 3444418.926 2511418.004 3697989.571 4264264.546 4201295.786 2917068.56 3674662.663 3460589.382 2185946.312 3133973.296 2657901.121 2339896.774 3327586.41 3325791.261 2437182.112 2721769.87 3254985.207 4195086.866 3427231.48 2981196.571 3849490.414 794532.7568 3273103.1 4263427.33 3619619.97 812766.9093 2387615.868 3163140.66 2920224.65 1301988.652 4187184.571 2549180.391 4600771.223 3307999.489 2929600.06 2004943.442 1407836.327 1481547.752 1997635.443 146.024_199.6 C05579;C11129 Indole-56-quinone;Isatin;1H-Indole-23-dione M-H;M-H Multiple InChIKey=IGGVVGHJSQSLFO-UHFFFAOYSA-N;NA 146.024 199.6 3;3 146.024_291.4 737632.747 799734.8574 846178.9133 706304.8315 788827.3087 861302.9246 681031.243 642124.7928 618157.7804 627136.9488 582390.2612 625852.0179 772820.178 1037180.26 740896.8258 752533.2236 726725.5918 743156.1792 687205.2084 805885.9971 516971.7301 596558.7403 627043.2846 719123.8379 721370.9913 778442.3904 744506.0454 859535.505 502410.8846 711470.1359 513063.4149 724636.6444 613476.1453 384894.6015 725840.8982 842459.5006 647009.1047 631062.1866 845028.5754 699778.248 686172.541 727361.9573 771514.389 530443.2376 1131939.295 494582.0541 296268.2102 339015.6791 1712630.489 420784.7641 516480.1471 1195498.237 739288.6761 798287.1341 738906.4883 783303.7878 670618.4868 551723.2397 588971.523 705102.0373 397900.4552 562378.2325 606110.9327 612765.9013 585624.0144 703147.5978 647112.0439 452171.455 482089.4678 515613.2335 466511.2621 514377.5969 564189.0496 537349.9437 549966.281 861397.1309 912068.9376 931973.4253 825242.2428 895680.4386 970604.075 793199.2387 818114.2867 789617.3078 616192.1261 746747.7234 491941.0724 941414.8772 598161.6355 809597.4045 628338.9284 834351.913 736773.2112 703502.8563 1394124.676 1068510.761 655607.5208 330019.3846 1205217.689 504975.1549 471109.2602 449569.2472 587823.4845 772446.9797 638551.1985 752456.8809 662046.7587 782376.1848 828696.6693 882347.814 893180.6841 763131.779 755542.89 895981.3681 708447.4485 668782.1111 636234.4563 608864.9236 736644.2342 691057.5203 374516.2812 541287.5837 710140.1607 766665.6916 826128.4724 391706.7799 920115.5905 891172.8408 839972.0236 765214.4084 604845.4435 821480.0848 624526.3724 650393.4096 784410.0407 739524.3107 1055688.639 764768.6726 832908.2629 839914.3083 527811.4596 755168.4177 1267883.806 655138.2603 1349105.809 1132772.041 240985.2697 350273.9598 573131.6308 488260.4491 678327.6732 773870.24 679932.42 739664.8629 717629.4798 699814.2547 900021.8122 898177.9835 613023.1727 730519.9797 573159.5237 775975.6098 829554.2291 844308.1189 586081.9012 715204.2473 562176.6077 613144.1627 698964.4271 768560.448 685062.1761 368829.6144 592242.6074 558414.3277 930187.7917 702553.1916 639347.1783 812069.3717 579087.6684 891833.9811 586407.922 744900.0323 763860.6771 893598.1158 753058.1593 633431.3499 698364.5489 1331027.82 644413.1791 1071101.223 1044734.473 146.024_291.4 C05579;C11129 Indole-56-quinone;Isatin;1H-Indole-23-dione M-H;M-H Multiple InChIKey=IGGVVGHJSQSLFO-UHFFFAOYSA-N;NA 146.024 291.4 3;3 146.0451_25.7 19249661.21 91587875.28 39236991.15 29514665.99 31135675.27 32255164.05 11057961.45 10961306.03 23993524.11 17543295.24 17080432.18 37666595.18 43277676.76 15387902.27 18491497.54 17631738.51 21853294.42 10356098.42 14408866.98 9647481.939 20258061.32 18208658.77 23283865.1 23051992.63 30330904.25 29800844.57 21717161.7 21228110.45 14160993.33 26124518.57 20978824.63 19591194.2 35267465.77 21355917.6 11088528.73 40410558.73 32860941.98 22581826.62 12092684.47 20092505.92 16280352.73 21909498.08 14707450.92 12384151.1 28697484.51 27745654.23 58583448.88 57060479.41 93734264.72 67840336.35 66874356.21 65595693.48 13434773.32 14070799.12 19082404.79 12106659.19 12732056.69 15716712.89 13067905.82 38649706.4 14081989.03 19684216.58 33048134.6 16992492.69 9054743.194 13919524.34 8084666.043 19122654.81 33833868.67 30437805.97 17503693.51 34448918.26 11674846.67 10983269.6 33100811.53 17430267.95 20437920.42 14407828.77 18531616.24 30273585.24 23598562.36 15697677.72 27963272.42 34969928.72 5730972.62 52921501.52 26956560.87 19848734.07 16611261.32 30524974.04 18939865.97 23904728.38 26550401.6 28654650.14 49036098.78 47103369.76 60608915.02 44427771.11 39909465.2 40104878.23 11978679 13515312.77 18144617.24 17657025.55 40620889.4 5047111.525 22201002.72 10805553.16 10965193.37 79405359.71 30735986.25 5396914.972 26571967.29 12935769.13 23434994.86 17401764.04 18943129.92 22220965.56 16012333.38 21762052.2 12816683.66 16396547.02 14909098.98 22100054.45 43437048.81 28568357.89 15404911.41 19447943.55 44289854.41 48160576.28 29710483.55 23317137.22 42061794.92 16618293.58 58910682.58 14038251.89 23721601.85 15127731.01 7236496.612 20436740.09 25841430.06 27254701.45 40609612.26 35889001.02 61085837.17 70865356.71 58011855.25 58852228.48 11927129.65 11600973.51 12569593.99 10858424.71 20416648.06 14559996.71 25089827.4 18341473.24 21044334.58 15067451.73 17133557.82 32948635.76 26000453.75 27406846.98 24093010.08 13374611.08 12521737.23 38959278.48 8063667.889 11623354.18 10468262.13 18796836.7 23087382.49 16184064.29 12944822.75 27104306.08 28100740.3 36272259.8 28871726.8 18444111.73 29015262.5 25491910.97 30154488.77 31408755.3 16584804.32 20037811.93 35348202.22 25458115.14 25924282.77 34421104.65 45038622.02 90691256.84 35826045.37 146.0451_25.7 NA;NA;NA;NA;NA;NA;NA;NA;NA;NA Glutamate;Glutaminic acid;2-Aminoglutaric acid;D-Glutamate;D-Glutamic acid;D-Glutaminic acid;D-2-Aminoglutaric acid;O-Acetyl-L-serine;O3-Acetyl-L-serine;3-Aminopentanedioate;Isoglutamate;Isoglutamic acid;3-Aminopentanedioic acid;L-Glutamate;L-Glutamic acid;L-Glutaminic acid;Glutamate;L-threo-3-Methylaspartate;(2S3S)-3-Methylaspartate;N-(Carboxymethyl)-D-alanine;Strombine;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 NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 146.0451 25.7 2;2;2;2;2;2;2;2;2;2 146.0564_110.3 3298864.173 1044896.383 520383.5014 606506.1365 774444.5892 638224.9587 638550.3895 634927.9045 677809.973 675810.6096 680558.7951 496025.3849 339617.9515 635054.9314 572967.6033 647973.367 419642.2865 338047.4552 565100.8063 746730.7442 368517.5827 575927.1288 684982.7594 740667.5278 634704.2968 590754.3958 526341.2654 552816.6988 449995.8718 518952.5332 805887.9848 590830.2087 570613.9761 508574.8375 391324.1562 571135.7946 430296.6185 647632.6123 367015.6407 548641.5459 529113.0733 450002.7272 707394.3397 684937.191 617905.8947 460681.2549 595698.7672 533596.1152 464112.5946 650429.8472 745930.3677 537038.3311 541007.0223 813769.3227 644775.1904 499331.4341 903552.9911 670492.9553 676539.6788 569646.5895 784991.7843 806284.8245 460781.3575 2022629.845 2388320.614 888648.9455 694212.7939 689877.8195 744379.8147 586032.1041 649394.177 591995.7693 720174.8132 732364.3087 648524.033 459704.7487 578339.1728 286306.1642 765118.4112 618978.3036 726312.4679 305158.8254 704385.0747 844728.8147 904345.1942 0 604939.0878 469005.3109 479942.2398 423701.9247 387062.5829 740680.3741 624700.273 820569.4756 599054.5445 604526.1581 649343.0036 825783.8236 874641.088 375766.9015 765031.9878 751010.8467 613965.478 817253.3873 0 707713.9994 671761.4442 520639.3717 1295998.671 901436.1415 961685.4968 686009.3227 1017554.712 619026.8656 1093555.591 967571.0077 1053067.597 0 1158447.716 711755.2409 911230.3717 105199.3951 834432.2876 716807.6556 918997.424 724939.1444 639336.6065 744403.365 0 769031.8161 613030.2291 701473.715 936732.642 693863.3428 727194.0951 441616.0164 771351.6475 702396.5399 1144527.692 446869.2853 571078.6217 505134.9466 658413.6133 495059.7967 696083.7824 1134861.038 605667.6329 538219.5334 670382.3929 1022548.566 945207.1947 0 592310.3302 0 654231.4152 992017.0373 861594.0859 915430.9123 538405.451 794135.1119 848960.1079 776439.6149 580510.5259 608036.153 872229.2743 1314804.722 751930.0624 534422.6049 614209.319 976902.9887 1164848.144 722452.6513 589341.9628 741019.1547 839227.8476 510796.6872 812342.7593 536941.2622 764588.9464 738391.0516 1022254.957 742285.4992 592023.3857 425183.0348 98090.13029 413578.9702 820495.0707 724529.3158 606576.1737 757271.861 1315150.949 146.0564_110.3 C08264 L-Albizziine;Albizziin;L-2-Amino-3-ureidopropionic acid M-H Unique NA 146.0564 110.3 3 146.0645_22.6 2403980.443 489906.1118 1352414.174 1264459.892 5683290.597 2599666.366 4957226.381 4864429.206 5199026.842 4712574.058 6183583.648 6874119.734 18663669.9 4094793.792 4844723.847 6318426.46 5445599.775 4440302.148 4829205.81 4416771.042 5639843.819 6724610.244 7674603.331 4518843.798 4993355.136 3929137.535 7800972.973 4991706.102 4419128.068 4756971.036 6326574.053 3501719.355 5420148.059 5631848.119 5956650.706 7070173.863 7765881.26 9450085.524 5154921.65 5266547.247 6416938.729 6334966.38 4405547.694 5675133.531 4944093.475 3438532.165 1204055.724 1038587.675 1700561.238 2399169.008 4907747.889 2605763.454 2226285.139 2895565.02 5764595.591 4813655.853 5958790.515 5383312.768 2196692.713 7623409.205 5004128.805 5010803.481 5349546.548 4960840.649 5073226.765 4487465.049 3424891.49 5175750.131 5409263.071 6762119.787 4250007.287 5592564.454 1972370.911 2295739.216 4918346.52 4825687.853 5890412.855 4737063.315 5136059.584 5135153.435 5219494.84 4763399.503 5298071.057 8069126.535 5101677.95 21860647.99 5261413.618 5094885.867 5356836.916 5564333.059 5509997.231 5217372.609 6315293.489 5458673.088 2544179.825 2412975.747 3621317.983 1155030.125 1567805.344 1321025.581 1840278.322 1529963.367 4511344.073 4785922.307 14112083.93 5355089.35 6532227.001 6637332.627 6335582.197 4426517.631 8811430.565 4847757.502 4990726.017 5186796.464 3787651.779 4527743.729 3996406.405 5149002.8 5931900.431 5690882.272 541908.326 1032215.683 5583142.822 5866100.259 8887947.391 5120203.079 6159254.435 5199938.543 9416705.695 11051533.11 6482331.448 5789773.082 6130687.989 5563899.501 11839525.68 5336707.025 5211682.045 5633333.305 4261666.202 5129097.869 4482459.982 4281836.139 2650875.274 1298282.032 1021234.024 730197.6983 1306736.724 1222875.813 204828.67 995953.4617 2813836.271 4540089.105 3287441.819 5590888.891 5647069.538 5737565.899 5672352.945 10067999.55 6661995.827 8610452.254 5721843.907 7019616.136 5486055.477 5889649.946 6085227.521 6695018.315 4804537.091 510732.0169 2676378.742 4423330.046 6131333.959 8744785.623 4156964.927 6340255.187 9519501.465 6295484.746 6442441.741 5230515.018 8177791.699 5227022.025 11011943.85 8597510.723 5321420.115 5489402.523 7021119.243 4906330.341 4966651.696 2203394.675 3059252.256 1559983.061 6401265.704 146.0645_22.6 C00303 Glutamine;2-Aminoglutaramic acid M_[-0] Unique NA 146.0645 22.6 1 146.0774_20.6 178496.2348 404464.1476 237653.2803 239657.4067 187694.5064 163816.6701 46773.51911 59886.49404 106946.2748 87323.17046 83286.99856 243358.3422 287249.1071 78160.31853 114793.8081 83622.02667 98346.59511 48109.25615 73455.75724 0 73854.54069 104528.3636 94443.55939 135709.5208 131195.1838 167301.9625 111791.6812 82271.28837 65107.14029 119877.7762 103082.409 81282.24707 216690.0636 95862.84511 68119.4763 214591.9709 235218.4927 104610.0372 45658.42557 136742.1074 73278.24235 107952.1925 83270.7472 64422.29117 134201.8944 124176.8868 289461.1677 1224063.313 403194.4577 710400.2635 719520.7673 393204.4307 0 0 28936.49329 0 0 0 22744.79972 168275.5012 0 9877.244594 87836.41002 16581.10892 0 0 0 45095.21455 156979.1818 61014.23206 0 141355.3135 110847.6903 261789.6481 357208.5437 0 32213.37801 0 34010.59611 65835.74985 74541.81258 90445.42857 114410.4834 213670.2396 0 463859.3523 84825.55166 59067.47914 0 140066.6258 45241.38903 93426.32396 98450.02179 112514.1355 319115.2488 299965.2711 544824.8957 624977.7885 376898.2702 344930.2395 0 0 0 78932.73182 436938.3074 0 24816.38813 0 52793.72003 596344.2635 148800.9748 0 74491.18592 0 13253.02497 0 0 18272.0861 0 13881.46862 0 0 72206.26275 59451.63161 332931.3731 131671.3965 0 9460.489969 199397.7076 289122.4846 46609.83451 29250.42535 262251.2136 0 254125.5188 0 5223.31068 0 0 515886.8266 56134.75499 55349.28205 309856.2281 407517.3507 706879.1766 463844.5159 238015.8458 247475.0256 0 0 37058.80461 65578.53147 32953.14443 160582.8385 59034.60597 16158.91521 58960.20561 15089.61662 24539.28974 141914.9601 76008.63608 62801.74449 93346.81464 12893.15249 938388.4419 272288.3743 689681.6594 994540.2579 841477.6255 33476.84034 34631.28601 37495.28676 60048.72429 151218.3124 108221.5144 174753.2148 71795.92204 21314.03388 86104.35237 60883.45506 112382.1482 106841.801 31683.37819 0 158041.6527 82632.74864 51861.99738 243793.8609 376774.5945 529772.7466 320143.9295 146.0774_20.6 - - - - - 146.0774 20.6 4 146.0946_29.1 0 1798483.224 2002927.968 2181217.758 10212984.58 11102761.64 2777779.977 2847536.958 4366269.72 4535877.08 4422808.335 3045202.644 3050497.666 4741422.681 3558258.477 3330402.236 2997470.887 2914393.332 3655525.982 3812292.7 4866313.219 5372580.298 6129308.157 4279296.544 9520814.625 9109743.621 3722160.77 3895356.318 4530637.706 4044138.084 3953951.819 3933849.357 4088023.708 3510464.103 3695092.508 3873359.978 4487414.314 5108944.985 3708440.453 4634934.639 4102372.625 4764971.937 4535932.021 4054421.505 18901654.73 10134419.33 2355930.065 2537270.947 2399991.018 1781511.236 10083879.62 9991386.042 5867840.413 6639574.738 4397459.54 1473792.953 4067356.306 1625441.355 2868678.752 3011766.074 3407566.714 3679693.93 7315050.643 3270865.372 4431950.637 2292807.616 1596276.228 4067536.664 2908563.859 2791809.391 2738598.288 2599834.166 6538167.466 6617526.204 3459360.87 3992507.606 3957417.654 2122212.951 3370260.623 2912594.382 1911850.358 3192052.569 5124012.487 4163942.503 3547565.805 2507630.028 3303800.744 2652630.012 5627654.979 5584117.346 3718019.532 4255932.803 14636200.14 15804159.54 10681376.47 9679482.798 1002078.203 0 4801382.45 2115141.96 5662562.967 5059668.504 4670547.771 922292.5863 3348185.199 4487773.589 3442142.4 2693973.569 3762336.572 5057508.78 1185858.953 2844154.123 7543690.048 2737173.973 2572047.421 3251391.217 1779078.171 4637236.871 6038112.25 6042697.377 6421778.296 6341908.741 6200543.103 4084893.519 1762801.793 4867817.681 7222529.406 6616055.841 6201235.322 3351275.792 7802303.752 4203234.632 2050115.56 4669215.415 5696777.048 4935193.011 2961336.263 6569184.039 5889825.739 9188143.473 15758335.51 14017565.41 2519747.962 2794525.971 0 587501.2067 0 0 3719207.936 2773347.052 4428033.644 778376.5278 2680818.442 2152520.225 6273604.823 6670403.599 3597673.056 4253343.628 3523270.1 3872592.011 7137685.041 6738423.659 6241320.554 5074800.171 5427498.215 5774687.299 3456796.381 6260790.597 6596470.253 6362897.13 4700866.944 6216136.862 3203761.429 11463703.33 8233190.394 4827898.99 6411544.439 4972197.916 3305679.697 6739563.778 10558398.16 6137260.615 4191330.776 7909747.955 6205960.45 9824643.571 8742764.468 2161203.995 1610967.233 0 897440.1676 146.0946_29.1 C10138 gamma-Coniceine M+Na-2H Unique NA 146.0946 29.1 4 146.0947_125 11052963.15 3014825.578 3348337.8 3318453.952 1029563.207 0 0 0 7400613.892 15910223.91 16423268.48 11838320.28 3611355.979 16328261.32 9635424.132 4857276.327 11384229.12 9283105.514 3908685.638 7203768.734 10389419.17 18086283.38 8352106.306 12150967.15 866835.1442 0 8937750.153 11753362.37 12218961.26 3683703.667 3645875.796 11200214.5 3931386.266 6796856.209 11777579.03 7881304.215 7887017.68 12394647.86 6061072.779 11539068.62 7080607.902 10439299.91 301119.1331 4481160.288 0 0 952567.3416 964782.9765 1721228.073 1411471.368 13110332.77 13780931.97 0 0 10757951.9 7161499.353 10416752.55 7473845.761 9315040.105 9296478.692 5790905.719 9795820.579 17978970.54 9317152.585 10020820.6 5672166.406 4976534.294 11214937.38 5896091.467 7714996.039 7250063.293 10367219.39 15669769.15 0 0 12416455.56 7932519.246 6157935.734 6920373.85 6625456.364 5158492.469 7798190.416 0 9429530.234 10270909.96 7656786.402 7690368.059 6562903.948 10380497.13 16282800.66 10738397.29 13318235.58 0 0 9716588.547 10126430.55 2057069.311 1518500.456 3461302.622 3395006.597 12919269.05 0 11232881.9 6043768.273 8622689.979 10254305.38 8575796.168 9712587.566 12931236.43 0 10075154.21 9042033.945 0 12500438.95 8125731.133 8565871.36 9237815.154 13184692.13 0 11822420.81 0 0 12069454.13 9841055.769 9946176.872 14907117.34 9930046.72 13987792.84 16362822.23 11633480.56 16960239.52 9327833.625 11575110.01 0 17534550.18 10712543.47 10411398.1 13386735.25 0 17643664.56 0 0 2630308.938 2482320.217 1219204.061 2861529.238 2569805.366 2000429.92 5239961.2 3859603.699 9223455.194 4222394.678 5446643.644 4732035.595 0 5720960.515 11375659.94 1410534.05 6222100.85 7443644.445 0 12898742.21 0 8501318.262 0 10250179.8 11294007.35 0 0 8958102.198 11197438.82 0 6184693.544 10415861.13 0 18259686.84 12481409.17 8130214.425 5775700.112 16309012.11 0 14082212.45 8624694.217 15380145.57 11244426.67 0 1427286.392 2147069.183 2477183.298 2771201.004 9003421.749 146.0947_125 C10138 gamma-Coniceine M+Na-2H Unique NA 146.0947 125 4 146.866_29.3 2883182.763 18760017.96 27126956.62 23155942.3 2187541.379 1589894.569 4046220.5 6993590.261 2595117.914 2991091.227 3395806.092 1823639.102 5155198.728 4354394.443 3869227.894 2926085.283 5921427.583 4079318.594 3956754.614 3185512.06 4550185.458 2643344.618 5362776.657 2683939.144 2729257.678 1999668.478 4051999.005 5199869.14 3960895.775 3359247.884 4076114.09 4373782.342 3406070.325 3937363.248 3836444.618 3001248.884 3775273.104 2886080.247 3445665.808 3166975.903 2738404.161 2665323.271 1851696.925 2635604.708 1574135.456 1816055.446 17821526.29 23560537.6 20505951.39 21303995.88 28459197.38 25475910.73 7179237.509 6605082.972 3375167.135 5326729.876 3701384.136 4058715.89 4539226.404 3439491.254 3032908.605 3089265.823 2061258.382 2665232.433 3361867.526 3443706.398 4815179.239 2423752.352 4109946.801 3259197.742 4228164.125 3647241.438 4228444.531 3799559.932 3576342.769 3087778.86 3424428.023 2952416.181 3943135.256 3189720.775 3122479.248 3579713.885 3543941.834 3729889.678 2682028.685 4677250.753 3185129.362 3233272.685 2837572.784 2858754.359 2995903.455 3394664.714 2668590.123 2129281.797 21531612.1 21573990.87 14910294.1 17231991 27773332.12 24603955.14 3710549.131 3804340.528 2917622.973 4606408.859 4387505.295 2846518.367 2367744.631 6289999.945 3710649.205 340617.5949 2593905.842 4021056.049 2099563.766 2305115.036 2879399.141 6441595.134 3774015.148 2373900.638 1912819.453 1398058.935 2226476.857 2065653.009 3423684.445 3817484.848 10871723.14 2366538.798 2881248.249 3854441.897 4278125.378 7649641.216 2679948.281 4990159.832 7047717.675 6885417.012 4854490.862 2505078.622 3280864.902 3389022.926 2110285.712 3172912.381 915255.4598 1164266.135 22686156.55 18537373.49 15892542.9 19878918.65 19738463.51 21698296.93 4242476.941 4595691.407 3722303.848 5146186.992 3976355.182 3813319.532 3642529.309 3810851.121 3604455.482 3070455.905 3194581.252 3651114.242 2032140.644 1514412.217 1502855.189 1484823.665 1952291.273 3006158.134 3332687.066 4374494.656 3628191.227 2964108.082 4626225.086 2309901.46 3981172.559 1538924.715 1558128.024 6549714.829 2181210.938 3695884.547 5774061.918 4304073.527 2062352.685 4840010.128 2690840.127 1470502.492 1526937.397 2959513.765 3377845.208 21101967.18 24933569.92 21706026.32 4013594.333 146.866_29.3 - - - - - 146.866 29.3 4 146.9459_44.4 1016232.256 487480.1582 572648.2606 212582.4191 7801778.063 8216260.252 3720276.735 3634478.902 6358850.714 7613435.043 10549536.45 9738828.305 4468817.11 6940702.885 4503203.338 10182854.71 3077283.586 1946426.191 4847316.071 5049840.377 6458931.351 17052606.24 3889855.408 10406894.18 9068135.296 9429701.126 5362662.451 6134885.454 9913866.354 3030253.808 9083666.48 6441890.516 13900609.6 4454885.243 6168568.261 14102828.83 10567086.43 17486196.5 7639805.101 12261016.7 15016868.04 17404077.59 7086838.558 6590168.919 8949274.08 9034864.751 141903.6387 227663.8519 651720.0439 0 0 0 2070088.052 1989711.915 8511633.301 2421831.328 4309625.746 3628272.998 4058026.632 15198621.34 3441384.691 8729612.051 7180826.136 12529994.44 8240415.831 7594700.685 3768078.077 7316014.183 12039033.6 10677048.75 5964403.292 18736250.47 2011111.841 1610267.685 4397015.29 9431609.345 9209792.922 8778686.469 8413607.672 7672584.526 11183042.34 11213365.82 10616809.85 12626764.82 5864178.092 14024132.99 9451802.402 5665402.591 8454046.706 12792754.31 7659635.997 11331161.13 7797451.125 7344725.616 0 165132.8439 0 251492.651 333318.8368 260382.0625 3116381.986 3073038.952 10243333.22 6683608.79 11151157.99 6522361.835 9994778.891 10668856.32 14951004.36 12449083.3 22792024.29 4202881.007 13280173.4 10357615.2 3590189.757 4544938.241 10439147.08 7165642.625 6011958.962 9661152.875 2930051.98 2646356.155 4594315.642 8570933.42 5328641.368 4573286.646 8692903.853 3554390.752 7698132.97 10611994.07 12710008.06 4636318.354 4872710.52 6476618.056 10276614.69 11071515.71 7298537.672 6121637.988 6504188.273 2875156.409 10844459.09 10768951.45 0 331183.5873 178252.8153 1153344.34 1070775.838 1127133.017 2784927.627 2772335.521 5384802.934 2397061.682 1938698.655 3420448.644 8027426.638 9568869.742 5959849.982 3186787.391 4094674.657 8396083.561 6301206.559 18494313.7 10618756.72 9741160.348 7624073.338 6237347.611 7171443.418 2835344.05 2714283.418 16026183.69 10827399.32 5576521.34 4457915.336 7883836.699 15591299.17 12950441.69 11520790.53 5977227.387 6216249.233 10585378.58 8888110.985 11665176.28 12296747.46 9033029.942 14680126.75 9090293.538 9181088.665 967405.3008 967558.3414 1069639.686 1592038.527 146.9459_44.4 - - - - - 146.9459 44.4 4 146.9499_24.6 3842620.262 3835440.891 539876.2498 870939.8307 2430772.006 3019806.79 1990912.869 2911406.41 173570.6933 3428100.856 1907044.424 2048011.348 3062260.578 5090607.75 3296878.529 3260374.889 4348646.729 1950599.621 2175049.921 2673753.554 2648631.788 4563270.593 2312780.927 0 1802365.618 2808991.067 0 2146996.934 4208076.612 0 0 3595043.48 1637793.076 1705890.968 6659161.04 4911636.689 3731594.499 4740436.786 0 0 0 2979793.837 2264978.069 3543754.458 2967867.78 4782358.455 1386803.004 687865.0608 4306123.165 2423393.998 0 0 0 0 0 2326577.005 0 0 0 1454016.911 0 0 3078372.434 0 0 0 0 4847863.311 0 0 0 0 0 0 0 0 6835929.066 0 0 0 0 0 0 0 2492119.579 0 4417277.735 2780380.597 0 0 1668249.375 2401426.492 0 1727993.188 0 0 2461393.366 2164845.646 1202829.26 2073164.105 0 0 5172906.529 0 2790947.377 0 0 0 5494335.887 0 2261124.201 1609213.654 0 1452746.045 0 3194982.076 2465316.682 4531495.963 2916790.223 2030369.009 0 0 5030784.021 1742540.355 5729420.066 2198458.168 0 4240541.171 1593084.734 3952609.597 3820706.132 1804697.972 4417367.585 0 4547793.263 2076089.131 2977229.484 0 4179374.927 0 0 3661788.637 3088938.523 0 2138701.886 2255449.116 838803.8618 1099974.166 0 0 2325668.53 0 0 0 3926648.559 9495067.292 0 2483698.517 2179256.13 2570688.376 0 3327564.769 4781749.269 2375729.788 2323947.093 5160746.21 1890660.553 0 0 3273573.178 3503254.997 0 4080288.952 1779020.551 2816978.152 0 3405775.614 6139989.017 2455451.297 3127505.841 0 3426141.197 1291396.124 0 0 4593909.585 0 1084747.693 2757933.276 2227824.7 3308429.816 146.9499_24.6 - - - - - 146.9499 24.6 4 146.9652_243.1 0 0 0 0 0 0 1175719.656 999485.0702 2454392.064 4759727.601 17010111.13 8365781.182 6706073.05 3760216.283 1796316.165 3794661.785 13358217.02 18516684.58 2731193.486 2492498.442 9713561.38 20123566.34 21776332.37 6648546.117 17605171.08 5268826.97 1589170.436 3990490.174 8934606.287 1920959.684 7749391.854 8395338.394 3515038.867 3900651.834 4096429.497 5511048.085 7196482.801 2083361.089 2068138.229 2195040.064 1801905.835 6127066.752 7824466.367 4059551.931 7447161.616 4590960.854 0 0 0 0 0 0 0 0 0 464052.3485 1565163.362 3376074.628 2871208.172 3582964.502 6999420.127 3460015.473 13318758.45 2221818.483 8363056.082 5138885.069 0 13585707.93 2947474.39 9822821.943 8432176.881 8862983.408 3888503.225 3888365.498 8477323.439 4417473.235 8995299.202 0 5961736.385 10412820.07 1660340.693 1931731.091 2062903.884 5678404.701 2044292.139 3683114.177 9845373.744 8073468.006 8856828.206 5885387.132 15854526.94 2712087.869 11968616.2 5000560.214 0 0 0 0 0 0 419558.424 0 0 315063.8412 3169018.873 8366131.805 2624734.157 1580595.205 5206985.988 20895333.92 3835246.147 2257729.656 5933325.521 3865750.205 0 2057494.935 0 3539192.833 2481804.213 3694447.568 5093280.262 4719747.083 5983735.814 0 4659726.355 6440999.118 11670711.11 4525716.696 5440650.887 5067637.553 13239713.63 3500944.043 8270185.643 4452648.815 14575048.69 3051938.939 12176321.92 4000619.681 20394794.32 5432897.862 6275866.372 4898337.754 0 0 0 0 600003.1151 398336.2035 0 1599808.082 900105.9938 1295232.559 1452551.675 4125100.448 6665291.996 4673177.965 3601701.021 2496654.791 13638604.75 8963445.756 7982922.955 26722228.49 5865343.69 9012178.758 21016482.12 7357172.144 12491879.05 6461923.761 6542412.835 3243182.561 3607345.178 1978480.858 2397448.189 2595680.59 4212041.364 4852603.919 5605645.774 1918745.566 2223867.202 4541302.386 4431006.798 3080988.44 4066548.524 3020151.288 2423734.978 2930633.934 3303612.907 0 0 539154.8482 0 146.9652_243.1 - - - - - 146.9652 243.1 4 146.9653_167.2 2771743.627 673954.6142 672846.1714 539070.5843 2637783.01 4578775.751 9899861.523 11023834.69 10794263.41 19554979.79 19040386.02 18448235.75 10219637.49 20213924.26 19613374.01 19715524.6 20308588.52 20670938.88 14827435.6 15866528.84 21039337.73 22422094.43 24217261.66 18435583.67 27261419.76 26795181.64 13755381.9 5369319.049 21841741.59 1312040.619 6544135.143 21207511.71 23916366.53 20660224.3 19031401.34 958598.3656 19905379.79 9746067.807 2845893.673 4395833.246 6518878.701 7857273.174 8154234.739 9854212.337 12641149.91 12489832.51 0 0 0 0 0 0 1118487.559 1574216.326 3284564.135 6732435.277 12377273.83 0 6527670.09 0 7159582.888 14595492.4 15648815.41 12109013.01 16089074.26 15214593.01 17092798.38 17205223.35 16662573.93 20572212.22 7179640.007 18176614.3 24120602.79 23875607.85 18411021.67 16707441.83 17291505.32 16087768.38 17794808.96 17293052.59 0 17117360.86 15506101.8 17627229.51 18344471.21 16339291.84 19105648.91 18137172.86 18620430.83 19213264.94 19774998.12 16777285.91 23962560.68 23413844.16 0 0 0 0 0 0 2281070.65 2075970.902 2978856.899 7504325.557 0 10430885.06 10460628.65 6531373.603 5860086.923 13397185.48 17294802.46 10790052.68 17661534.34 16492876.38 16452473.02 16833996.28 19107425.63 17712783.39 18293865.5 19466640.47 24323622.23 25287580.56 18300437.93 18581921.71 17653944.3 18846981.28 19525823.78 18179843.54 15524760.9 17096568.03 19121947.38 17329799.28 9012184.298 6784855.002 18521418.08 18943265.08 19107150.53 18801522.23 17311360.81 17162243.48 24493088.49 24778389.08 0 0 0 4998036.889 4287947.663 4462706.486 5409150.759 7360406.032 7733534.702 8745677.355 14031621.56 13496818.77 7359685.318 16753967.14 6407496.441 4942678.586 18669620.95 25678139.72 26854356.33 28624482.43 31759446.09 0 16702137.75 25294346.23 24695043.78 23120545.02 32734497.84 7059392.522 6058089.064 6977320.855 8898699.749 6825706.649 8200470.115 7563086.443 7031249.866 6441347.297 8773507.667 8192009.907 8512372.944 7798286.553 6783844.052 7984325.126 9571202.649 14616412.66 14572530.37 3761911.09 3685081.745 3332143.082 3880773.449 146.9653_167.2 - - - - - 146.9653 167.2 4 146.9698_29.7 1301771.466 120995.6259 485341.7987 0 1197422.065 1242415.101 1322341.496 4934967.588 1611213.333 3862536.498 5939978.711 3672035.063 3039321.282 3839852.752 3948068.856 8251353.897 9596695.782 4098788.642 5177185.475 3320316.036 6361585.285 3381223.957 2314158.109 1966404.725 2383324.908 2183921.249 1554141.107 4157257.387 3570973.402 1985726.172 2145623.461 2181763.981 5996365.222 2791929.643 2476085.086 1488910.838 3647018.654 2666498.943 1426760.487 1419550.656 1688458.409 2668654.318 6254405.682 3313954.058 1433979.549 1411866.955 0 469571.6548 422013.9918 2123178.331 1382729.357 1191097.904 1195854.848 1929234.344 5923977.301 6808022.88 5096604.113 4349969.664 1990513.936 3886632.511 2601558.865 1850340.188 4273714.757 1803795.979 2932913.131 1800236.141 2815993.194 3666998.809 2671725.291 2027699.956 1451594.876 2841968.785 1828400.045 1051729.032 1532712.23 5802053.68 3497594.226 2058559.264 3107083.168 2683034.415 2957427.01 2059370.948 5017834.177 3535363.058 4329881.76 3752473.222 3124868.748 1797688.78 1857893.784 4234905.369 2841669.296 6858046.099 2912530.843 3283490.866 0 0 984670.6585 1264501.524 1648742.969 1184217.084 1381793.972 1433909.571 3936866.447 1846143.875 3111199.571 2122714.671 1969235.756 1942962.033 2321699.117 1534522.681 5992658.594 4061414.818 2496034.648 5724521.058 1992385.143 2750289.979 2999646.421 2373718.913 2258106.101 2764624.96 1216675.807 1311638.053 2510014.717 2668134.004 9931528.628 7240329.551 1787939.668 2456620.084 7480037.958 9831482.668 3094937.931 3012737.445 2732822.704 1535250.484 2075659.501 1996638.768 2137210.895 1960297.544 2127829.043 2015920.982 2028965.726 2098929.451 1173611.321 727100.4064 1111093.65 760466.2803 2899474.289 159898.9362 2149130.057 1146986.753 3509576.532 1065721.581 1185902.046 945920.7615 2216188.819 3126044.915 1190498.814 3549931.562 5361280.153 2961707.037 1985392.867 4138365.735 4228664.473 3019794.216 2299550.93 3275665.023 4254377.388 1567337.179 1611911.154 3839049.864 11581660.86 2367755.01 2103826.414 5959198.18 4052630.039 2257145.904 6201876.636 3236079.311 3435493.639 4804783.628 2475989.621 3241421.698 2378500.856 1515394.975 1338944.435 2184796.256 1973904.137 1359803.991 1424460.912 917862.0634 719713.3742 146.9698_29.7 - - - - - 146.9698 29.7 4 146.9823_23.9 126479532 334109832.9 92714146.99 91763968.08 127540709 123601640.5 47713076.14 209180905.3 82967039.83 110485053.4 225686892.7 198376151.9 122478180.3 119966747.7 195261344.2 335136235.5 393341761.5 182877055.2 222533278.4 144412902.6 254632629.4 137880704.4 88838270.05 113440043 115894748.8 105544085.1 57373134.7 217204346.4 165031006.7 76792408.77 79170852.83 82394160.3 188476895.8 169151381.1 120287432.5 72390078.75 194588488.9 127191167.8 54730741.52 68103083.45 93155001.12 118695419.9 303452350.1 146482009 108141674.6 112637882.7 85399652.05 91913517.42 414865847.9 473817615.6 132922074 116413321.5 79290951.9 72931716.27 150095635.8 320725868.4 212966577.1 113784318.4 116080379.9 185820349.1 141729313.7 84229892.78 182886975.3 125171309.4 133057144.9 87191447.23 116766200.5 184107163.1 120177383.8 103027773.9 79789350.6 118915895.1 84209378.09 70115571.09 87801193.08 232590204.2 165851852.4 102578903.2 117216754.7 87225875.63 94434446.5 107433718.9 172647125.6 126527078.2 171331254.5 127431905.7 111622256.5 88526368.4 103248278.9 171139932.2 147275717.3 317885593.1 135023185.8 134452355.5 121295409.7 115685285.2 448658586.1 245952977 105444249.1 107304642 80380061.23 77092742.98 163537883.1 109248289.5 153496890.6 84168974.81 97511782.79 96334369.07 119872194.2 113706903.9 293560697.7 216839839.5 108015101.5 248725322.8 95944891.65 154997605.5 180081919.9 129803063.3 111789155.7 128025564.2 81562643.61 73240912.85 129229968.9 157017800.4 536999000.8 293238972.1 85994000.31 143764860.8 204417516.5 422259961.5 146280544.5 170294614 154572338.8 87017085.17 141697126.5 118193888.9 137805740.2 114569124.5 139223324.1 105777021.8 101854559.8 102872758.5 106521190.5 97076064.41 236403179.5 271795389.6 95344693.34 99136105.66 59382691.4 53563046.55 174089436.7 45973089.92 61868988.47 59497719.06 117959078.9 105448421.8 66557604.41 190962307.9 334409321.7 130306920.8 148164256.2 214328258.5 151553449.7 174971290.9 154607812.6 151538843.4 254558304.4 48829931.29 50772119.69 164138185.8 461369959.1 128880045.7 85225143.7 287540424.6 249395657.6 112982289.3 248071146 136575808.9 147809461.6 261238689 124412528.2 158994369.9 138772824.5 129346756 112604386.7 96937516.4 103736967.1 89234046.62 89729776.92 276396920.1 174029142 146.9823_23.9 - - - - - 146.9823 23.9 4 147.0081_75 0 1965988.136 7944851.434 7967758.826 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 0 0 0 7940585.6 8088397.434 2240400.586 2162989.228 8712070.146 8909097.83 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 7816475.793 8013338.902 2079867.704 1740287.496 7558632.195 7961841.764 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 7154209.739 6967450.933 1921687.642 1302418.01 7701211.412 7402763.675 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 7841713.373 7338823.583 1482278.529 0 147.0081_75 - - - - - 147.0081 75 4 147.0148_24.2 1768438.885 3709638.424 1006835.36 1361874.565 1486730.018 2056334.277 0 2913005.568 3197957.057 2163489.085 2160691.363 1958948.797 4569250.289 3504353.913 2413499.315 3173905.849 4363028.16 1976366.765 2227439.306 1632411.611 3488442.551 1954154.778 2397227.493 2988158.48 2855648.031 3421293.593 0 2031882.962 2469700.113 0 0 0 1783482.845 1999352.635 7781688.939 0 2498722.392 3121216.125 223956.4058 0 7200589.778 4712936.796 2738063.81 3139144.063 2132802.518 2923971.585 973169.4795 1122646.036 4305365.549 2514499.991 0 0 0 0 0 2366897.855 3633117.798 0 0 2180832.686 3427799.972 0 3792172.595 0 0 0 1858884.732 2281701.693 0 0 0 0 0 0 0 3323089.034 3355027.953 0 2312733.981 0 0 0 0 0 0 0 0 0 0 0 0 2358802.886 0 0 3450456.174 0 2525624.11 2524831.158 1194967.596 1300762.087 0 0 3061268.28 0 5031495.364 0 0 0 0 0 2823287.408 1649527.394 0 2180035.134 0 2376505.053 2186180.226 2025005.293 2447437.079 0 0 0 4914992.416 3063075.841 6715641.785 2750900.441 0 4302731.715 885665.9795 5171898.312 3980736.45 5002687.084 1763147.534 0 3136111.92 0 0 0 0 0 3226696.22 0 341226.4597 0 2336894.548 2220444.895 1474741.331 1172599.302 0 0 2913146.168 0 0 0 0 0 0 1885126.778 2541622.512 0 0 5670103.304 2262064.108 4302402.03 4050442.965 4166930.703 1471166.057 0 0 3659777.952 3291303.556 2836736.032 0 1832615.481 3058227.262 0 2032513.565 2911345.973 0 2266127.547 0 0 3370281.507 0 0 2684823.818 8841232.7 1142914.652 922804.787 2261384.569 1989555.79 147.0148_24.2 - - - - - 147.0148 24.2 4 147.0211_42 0 0 0 0 1758868.738 2011841.984 559398.0764 1514672.316 0 0 0 0 478134.8731 0 554914.0624 0 253428.9727 382653.5041 0 798900.8944 384907.3313 809859.5311 718874.434 483150.3581 1152776.931 0 594938.7845 0 322230.0757 308456.9186 2180609.784 588428.2633 1525957.321 0 1149794.63 999197.1013 0 1884172.575 702743.8041 276065.5271 1151440.921 584785.2345 785710.867 0 2013330.673 438880.3245 0 0 0 1963317.325 1055709.3 708721.9742 779141.2132 641379.8348 0 309365.7636 733591.8659 747247.7662 844135.3902 294532.7272 758372.0177 752486.3372 1735236.518 751362.4843 501247.358 528599.1209 448762.7933 1430464.839 730518.9728 440628.7058 775635.0443 430652.8456 746083.2498 791340.9421 1208998.499 1061867.706 756228.0736 581256.8558 319284.1342 1776861.494 597396.0294 527051.1063 1537068.218 1315610.291 565571.2896 2356774.885 2210057.037 3320027.654 872261.8615 807691.8461 695853.4019 552680.2824 406840.9041 439609.3158 946891.8684 1314372.86 0 1391896.931 519074.0115 666751.9378 582437.2711 593703.9799 0 484279.7638 1138017.033 738189.9381 836552.7242 788772.3503 372012.5869 1075323.841 884278.2018 1254749.771 3166319.724 0 734652.9555 1010365.263 568532.8802 369068.1511 994405.4227 448779.5169 570966.2817 694934.3469 2124347.12 728788.7041 489652.9432 1212616.725 749808.9811 673303.2242 3131198.427 456738.6429 1413664.796 1291534.591 1298930.614 792974.0767 1028802.421 1516236.96 477661.2711 738178.9589 648354.0385 796428.2159 473917.3461 436320.3948 584843.0581 556494.1304 0 0 0 0 437660.2981 478560.8076 1749023.252 441026.5183 589835.4693 410782.128 322971.6341 1877145.288 221286.9949 677875.1792 448847.9075 1892633.294 1628553.29 1817649.546 412502.6328 768231.6325 500634.4446 348074.5923 1018886.92 420874.2097 405222.0825 1858336.42 681881.7845 2287827.952 468223.9288 527031.1573 2115410.448 1644751.45 396883.7454 1091339.944 857025.2967 456024.2374 2554652.315 520965.7633 510347.3851 1798057.466 329898.3193 565215.5267 943106.1103 1787725.781 0 0 0 147.0211_42 C20345 Isopentenyl phosphate M-H2O-H Unique NA 147.0211 42 4 147.0292_42.9 3807448.729 5083368.894 12019550.6 12081606.53 5432140.107 6854937.848 2271164.378 2194921.905 3707473.164 3091848.531 6646639.729 4401079.174 5972945.986 3408177.59 4885256.213 4857682.488 3268211.749 1523330.895 2543865.63 2205803.657 5304923.553 6087579.746 2144274.292 3209971.382 3704653.557 3341327.204 2267687.072 3101433.941 4275941.783 3001950.585 3716367.777 1802881.197 5691920.061 4169312.497 2896822.248 7062284.647 7356381.061 4413439.809 1287287.543 3255003.351 2437649.82 7632907.149 3943228.663 2603899.061 5342273.504 6606885.151 11024018.47 10446726.45 4910237.755 5560916.104 11822320.57 12544513.71 2206766.473 1711065.254 4698638.017 5353923.365 2153634.119 1684735.509 1906866.162 8253966.226 2622481.285 2180736.036 3435227.027 4059406.174 2121234.555 2494932.977 1512271.266 3793877.431 6815365.524 2505047.091 1392037.815 5655423.102 1317074.689 919083.4797 2506715.628 6148854.569 5429294.922 5724025.935 3239325.829 5484563.482 3527839.448 4329470.785 4704282.778 5821577.976 3478461.953 7941820.792 3895603.674 4769957.485 2929261.52 4782663.522 2853042.964 5819897.487 4165527.464 4586492.116 7082723.372 9751607.497 5148432.882 4659230.669 7220734.41 7272521.201 1911888.186 1186695.352 6351596.798 6106799.118 7808513.708 2387767.898 1714931.888 2593621.381 4019857.654 6093238.619 9297342.879 824922.188 4859561.576 6819577.648 1570155.046 2358044.594 4201237.651 3714140.398 3307953.71 3293913.587 636144.4059 672038.8511 1745621.72 4388651.645 9474366.416 7596367.646 2945890.55 3476578.84 5014260.36 11198921.01 12108987.21 3251110.942 4093155.139 2170988.02 9353302.25 6237315.179 4207669.675 2658832.292 3080176.949 2396914.09 2622286.982 2835221.054 5631547.667 6542741.672 3572186.138 3400597.372 7423663.632 8378712.585 1212948.963 717219.5488 4089645.953 1914887.939 1088331.193 2432766.326 5139352.713 5426120.816 2065410.735 4932993.873 1935492.08 5321170.532 6914924.465 10936757.79 6371635.073 8506710.121 5519414.62 4839406.389 4532063.415 328481.872 587392.283 7828419.742 9695007.404 3468184.538 3417738.166 3810345.4 7858945.276 8030501.84 6389848.792 2973088.017 4384658.087 6458757.683 4850696.339 8215807.725 4536570.093 4584202.272 4625712.204 1977216.825 2765184.671 6650059.463 6962646.732 2959618.392 2146360.526 147.0292_42.9 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 147.0292 42.9 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 147.0388_202.9 592353.0329 455403.751 877434.221 836898.4609 1318425.37 584211.9132 1190890.998 918754.5802 1123932.515 1080416.643 1407611.003 1221292.957 1066772.889 1278834.581 997957.5965 735637.2977 1490937.758 1243145.906 1688036.662 1132696.748 739355.3727 1376142.401 1635941.292 1677202.625 1159909.499 1478363.849 1108057.053 1193656.584 1292136.569 1331525.222 1275982.962 983269.6132 1482958.124 871013.762 1215036.769 1137935.575 1499785.518 834421.3219 1797679.225 1294814.174 1449360.135 1079523.041 1644505.616 1203938.507 1465867.341 1651445.336 861426.2292 771928.4829 778202.7693 1262189.927 1348720.777 1070709.641 1871501.337 2225655.287 2243898.315 1494379.516 1699367.315 1757269.771 1753867.747 1823287.621 1511382.703 1950590.208 1868905.595 829181.0924 821077.7047 806342.0898 988704.5967 798324.88 705937.1364 829434.0231 1029077.727 848882.2067 883121.2339 780129.3437 930128.993 964424.8495 807910.6337 841941.5533 925480.991 716823.829 967046.471 808777.2148 828920.9579 867623.0915 917086.2528 1043618.308 1201903.306 900643.6224 815889.6904 962162.8806 1054130.674 1023758.979 1014313.564 993798.1622 858221.1662 815160.5136 719407.0306 828260.3568 1242846.515 1098003.4 1464956.818 1474016.834 931157.493 1148362.147 973008.168 1016338.613 1205637.158 1419964.724 1021774.137 1269359.428 1042457.939 791996.0447 985430.2833 957353.4508 1429990.397 938162.5146 1673412.349 751105.6926 1088436.547 1378962.819 784363.9032 1104359.961 780030.5677 1167601.099 1479624.537 1170770.649 1208995.378 1433857.394 1577547.395 1273572.238 1145206.177 1275724.72 1218507.909 722905.6672 1432630.315 1145148.945 1498608.858 1358352.739 665040.8815 1328005.568 1277129.313 1078990.948 784624.8394 865741.5629 776385.9486 682885.7837 1057653.713 1099632.767 1117701.023 1106593.392 1513045.337 1225367.845 1446171.968 1175820.492 759878.5464 1579226.042 1116061.674 1497641.024 1009191.39 1172055.466 1301238.277 1219625.873 873164.5786 1465961.257 1363223.343 1418379.046 1411059.578 1461411.024 1390129.543 1310593.711 1209867.211 981769.5883 957900.3399 1258969.078 727145.6209 1338881.932 1094270.414 1397177.518 1118363.467 984185.6456 1100712.131 1592176.525 1105539.052 1229514.851 682652.2992 1032015.27 1479010.894 1393431.378 0 1084897.509 1094995.184 147.0388_202.9 C08737;C12331;C17010 Melamine;246-Triamino-135-triazine;23910-Tetrahydroxyberberine;Dehypoxanthine futalosine M+Na-2H;M-2H;M-2H Multiple InChIKey=JDSHMPZPIAZGSV-UHFFFAOYSA-N;NA;NA 147.0388 202.9 4;4;4 147.0445_32.5 2588557.558 4032042.621 1578650.694 798058.8803 0 0 0 0 1387621.745 1923458.882 2382879.062 1822134.38 1449749.468 2989492.232 1311610.468 2341793.78 782010.156 915782.5204 0 856069.0842 2599665.522 1776614.326 2031640.528 850518.8963 0 778802.4899 1563554.222 1876034.653 1924681.204 0 1414184.843 2285649.477 2871775.851 2327304.757 3607951.148 2887971.735 2244984.724 1410860.868 1004788.285 700499.0092 0 1001740.978 1476000.923 0 0 0 1708843.697 947870.7302 3357377.865 3295472.701 2881678.003 3697866.98 980806.4342 322839.0559 128053.975 2244721.575 1794486.518 1763703.417 398642.5761 644202.3703 141112.4068 280704.2138 327906.1557 133710.2798 590613.3439 233647.3462 1961547.147 2270355.176 2418482.98 1783115.051 388910.194 131984.978 147514.2851 421591.9855 696209.2603 1835141.666 1524638.877 958629.7996 142971.1706 2476266.752 923206.2321 174896.0945 2308479.161 3744262.424 1743261.788 832687.2203 1583395.219 1470989.085 1250195.309 1655873.803 421629.2085 2242311.625 221578.5052 176046.1897 3499681.563 2442370.918 1868283.496 2259063.595 2381086.804 2147766.705 0 257287.2309 1296139.079 1308679.813 3145691.667 805863.0326 0 0 1435667.04 887586.3529 4702153.356 0 1475556.346 2234039.328 974274.9618 1886932.465 0 2690867.644 1635326.808 0 0 0 2805657.825 1648211.866 1255764.191 1131625.145 120184.6327 1835896.246 1009761.148 2399118.449 0 1982025.948 1419969.394 413065.3139 1909053.097 941723.8717 2038453.452 0 737889.9499 0 0 0 2757041.884 3091731.792 2285710.172 2376316.012 2741926.239 1312139.794 0 331204.3507 951445.8532 359870.1446 1273166.045 442860.8787 315150.5028 528452.3323 365434.2953 2013134.409 2137186.414 1431356.931 143296.965 261261.9742 0 982008.9376 309618.3789 1948706.407 566961.6953 796862.0189 267273.7264 1396879.648 1188984.15 1711695.585 1107396.416 0 2490917.064 1095472.85 124871.6005 2290905.914 207915.9696 2478501.522 1537476.704 3092218.46 667089.5888 118224.7171 0 0 277591.9074 2962113.802 2642749.306 3066717.132 2967326.431 147.0445_32.5 C10438;C10438;C10438;C10438;C10438;C10438;C10438 Dihydrocoumarin;34-Dihydrocoumarin;trans-Cinnamate;trans-Cinnamic acid;(E)-Cinnamate;(2E)-3-Phenylprop-2-enoate;Pyruvophenone;1-Phenyl-12-propanedione;3-Hydroxy-1-indanone;Cinnamic acid;Benzeneacrylic acid;4-Hydroxycinnamyl aldehyde;p-Coumaraldehyde;3-Isochromanone;14-Dihydro-3H-2-benzopyran-3-one M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=WBYWAXJHAXSJNI-SREVYHEPSA-N;InChIKey=WBYWAXJHAXSJNI-SREVYHEPSA-N;InChIKey=WBYWAXJHAXSJNI-SREVYHEPSA-N;InChIKey=WBYWAXJHAXSJNI-SREVYHEPSA-N;InChIKey=WBYWAXJHAXSJNI-SREVYHEPSA-N;InChIKey=WBYWAXJHAXSJNI-SREVYHEPSA-N;InChIKey=WBYWAXJHAXSJNI-SREVYHEPSA-N 147.0445 32.5 1;1;1;1;1;1;1 147.0485_21.9 997243.6402 2801825.314 1615499.88 1515500.838 1353932.791 1143571.155 375054.2722 380959.6301 859256.9143 738699.5944 636940.208 1533175.668 1940286.863 519755.3713 615996.9112 558069.6076 767708.5692 322121.3346 492613.0235 274494.5852 692176.233 685857.3028 884950.7395 822612.15 1187251.632 1125722.058 726148.5275 695862.5777 517492.1682 926490.839 699230.5285 719806.0294 1558269.417 762747.5155 382333.1431 1517667.503 1500197.986 850833.8646 374841.4808 868493.2848 513152.9459 805903.1528 547346.19 464557.4177 1218456.505 1175131.133 1595654.532 1548852.888 4284426.177 3072653.515 2017838.581 2029216.255 400162.4828 407938.5875 652392.1698 214702.5381 331380.99 449056.9751 568509.8161 1510471.345 450227.496 733142.7434 1377157.974 807272.8054 305143.4967 639729.3818 248544.9046 699889.1498 1218824.17 1067919.618 384529.0481 1379453.354 391540.3188 381396.829 1731729.647 578504.4663 714952.2519 505130.4572 649861.8953 1139900.944 748639.632 457541.7148 1067722.921 1689082.47 219245.4411 2684519.592 1034309.511 558156.8971 523789.4206 1122514.801 554946.5262 800085.9125 1055916.29 908089.953 1585003.582 1763961.999 3119685.535 2307708.192 1711314.57 1574475.146 489328.005 397874.7002 761926.8386 592866.1303 1743041.714 212870.3711 711865.4183 268608.7883 338555.7076 3417331.325 1188937.392 242072.722 1076764.779 436711.5034 792331.6571 650601.4485 547217.7963 760260.5189 554353.8506 697442.7308 476953.2767 455021.1165 386005.7958 745963.7464 1650652.916 937111.9535 439295.1427 675063.5936 1642704.255 1882412.42 990140.3835 766858.7297 1807795.392 458624.6249 2080342.302 582817.1535 626266.0839 344972.618 177550.9695 537728.7306 924497.0779 1058315.405 1602706.523 1439725.654 2859676.284 3045118.115 1633113.508 1702946.387 261549.0621 231559.4018 441750.1692 187884.5026 709286.6906 367471.7453 762464.0058 574695.9956 886388.8619 586301.8803 537802.7948 1411676.037 1115059.017 959663.7805 965407.2825 478397.5705 484080.5745 2381372.604 220150.2413 216828.3514 305833.595 707002.574 980412.4777 474602.2731 353435.7873 1210047.216 1035997.867 1892164.657 1317996.371 492623.4838 1100728.819 817248.9601 1209182.053 1132907.195 542656.5955 372666.9578 1388857.293 988490.4409 909874.353 1784978.708 1819498.526 3138663.246 1864941.828 147.0485_21.9 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_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] 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 147.0485 21.9 2;2;2;2;2;2;2;2;2;2 147.0656_149.4 827930.0943 566376.1224 778109.7076 634092.8935 345856.4424 393480.8689 795111.4176 642879.9542 585355.1947 816288.0599 321796.8175 347432.3442 490878.6786 688636.4783 518309.3489 526201.4133 642855.8086 694945.7192 392593.2772 443220.1264 750491.0237 280156.6324 497899.8923 410019.6276 740970.5812 672179.8146 446732.182 408710.2931 590713.0997 461730.7744 665542.6767 455641.9022 346281.0828 738302.3333 475790.2646 346979.0511 770732.1051 414463.3807 697757.7138 520378.4644 458295.9847 227327.3841 862502.0624 299664.0101 852192.2203 692193.6056 696648.3047 347931.6748 969781.8545 355998.1211 402963.9522 301401.8955 307705.1711 285425.6026 464830.2003 429931.7495 695360.7847 571711.5224 350294.7464 706669.8113 746233.0622 518235.564 842745.593 820717.576 739383.5252 180477.7741 425186.1817 386225.298 653534.8038 588343.5138 324473.1112 327925.4702 751103.4809 628952.1213 386452.1876 1084103.68 539620.5218 557497.0147 753740.3014 485722.5364 350876.7675 744983.9365 559975.5365 521080.0069 426069.3863 378086.2516 381911.3136 645061.5884 343381.0885 361625.3522 550530.3337 433084.158 798593.6858 230036.4966 702893.4565 561390.5136 774545.8584 292781.7171 311965.211 389056.0293 352167.0782 342855.9942 312414.6362 932529.9142 427259.3577 464901.7248 760713.8973 241055.9027 539737.0337 568209.5594 552105.8857 737618.2537 563113.3402 900557.3029 805775.6073 781379.4373 671837.7872 497826.7675 457058.4715 565134.1133 449783.834 629474.8154 500963.9959 301478.6232 801195.334 300290.7264 320505.0187 508735.0788 415174.8136 345939.277 773614.1864 387026.1437 630671.0956 110900.8358 699247.2566 645317.3268 567135.9326 318087.308 562035.5216 961193.6188 593031.6445 696350.9609 207479.5033 270151.5366 729016.117 847982.4909 532612.9852 355472.3889 232513.9559 227729.1346 412575.606 565966.5075 267055.5734 667047.3851 635628.0929 678176.6208 318955.3801 583007.9643 485574.3924 249714.1278 489266.6964 142418.5985 589301.1015 321615.1645 861418.5009 314354.389 252853.1966 1075456.673 571773.0349 289372.2984 404569.0444 636947.6948 714167.2539 750671.0074 876444.1028 648484.706 704546.334 544489.4023 363952.6537 501103.3476 332111.6331 883552.0932 400384.8983 342528.9186 891750.8569 798526.1976 218599.708 240417.2655 831304.5089 674493.735 320666.3627 147.0656_149.4 C00418;C00522;C02104;C03348;C04104;C06007;C06471 (R)-Mevalonate;Mevalonic acid;35-Dihydroxy-3-methylvaleric acid;(R)-Pantoate;Pantoate;Pantoic acid;(S)-Mevalonate;(S)-Mevalonic acid;(S)-35-Dihydroxy-3-methylvaleric acid;36-Dideoxy-L-galactose;Colitose;36-Dideoxy-L-xylo-hexose;23-Dihydroxy-3-methylpentanoate;23-Dihydroxy-3-methylvalerate;(R)-23-Dihydroxy-3-methylpentanoate;(R)-23-Dihydroxy-3-methylvalerate;(2R3R)-23-Dihydroxy-3-methylpentanoate;Abequose;36-Deoxy-D-galactose;36-Deoxy-D-xylo-hexose;3-Deoxy-D-fucose M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=KJTLQQUUPVSXIM-UHFFFAOYSA-N;NA;NA;NA;NA;InChIKey=PDGXJDXVGMHUIR-UJURSFKZSA-N;NA 147.0656 149.4 3;3;3;3;3;3;3 147.0979_77 593651.0083 0 206538.3937 114958.1819 1275415.263 1088440.022 370234.23 389928.7449 328344.8083 308763.7198 192198.266 478310.2408 375875.258 231733.748 328842.7002 197954.5425 419972.6228 355995.1156 263414.1093 275224.8053 214384.5177 411774.4897 539555.2648 156524.5205 1043169.445 1023341.916 239009.4373 426151.8568 308894.2285 312396.0982 418799.411 253846.8875 327780.1817 208405.2604 432995.7059 378987.6515 397855.6112 365346.4172 250378.4992 353222.0903 251775.375 339359.014 338596.6883 430502.8302 896415.2559 758853.6166 0 0 0 1407632.158 281212.8519 154901.1088 550584.3557 573248.6283 378281.7368 0 306607.8278 331153.9409 305198.1597 411493.1391 0 233538.3513 514399.1136 977548.6176 320092.7396 545266.9779 134031.6551 341820.5237 246573.4506 163161.5062 291754.5427 270366.5858 426593.1866 447258.7843 316747.8498 355390.2413 398512.4283 524694.2434 263113.5834 332563.4076 551973.0742 170976.724 266078.3584 197241.1094 0 187111.7636 255573.3295 0 188527.6763 461631.8395 459795.927 560202.2485 660300.7717 995987.9146 456773.1377 367429.0246 0 0 196287.756 0 605399.1729 323633.4717 219343.0337 0 219342.372 135161.2302 407740.0653 0 440740.4845 408180.0768 297315.2719 308177.7104 685187.4785 404526.7685 271194.2501 280849.8 0 363724.1409 368160.8681 291779.7291 321544.3546 413474.7712 342890.7557 320704.4731 259233.2165 499481.4644 276741.2618 590336.0033 592231.2507 403702.5465 496227.3645 379105.795 313212.5885 245365.2459 419918.1271 384025.9834 272986.9384 465002.2097 668418.0789 321588.466 829133.2059 774823.2187 152109.281 0 0 0 0 0 344021.3993 462441.7129 485357.1388 52469.90379 282143.6204 319983.4119 582330.4746 567093.8817 274366.824 302202.5305 376867.8143 215879.5877 973136.3489 0 0 583985.807 590906.0506 690195.8469 230019.4916 321648.5406 419606.033 458749.4929 0 755345.6074 263861.1155 750279.8886 0 873056.8158 666291.743 411829.2366 393856.9495 832923.422 351037.5969 644478.5323 495798.0406 632286.8466 676576.6568 391893.4089 719902.4055 0 0 0 430247.3833 147.0979_77 - - - - - 147.0979 77 4 147.1172_80 350707.1532 1083749.117 333428.2685 554338.5098 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 412664.349 346072.0296 907067.6295 632245.9251 491337.0155 503715.0485 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 490570.826 675777.936 529506.2731 516205.3459 782086.6225 407556.9336 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 411339.3826 461708.0158 495424.2899 555729.6957 482609.5511 466545.0883 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 507023.5392 520982.985 671311.785 499406.4128 147.1172_80 C16993 Ectocarpen M-H Unique NA 147.1172 80 3 147.9857_24.6 2592735.408 11280831.03 2459495.632 2426785.555 3087969.03 2911800.169 1840073.779 5064210.823 2002894.217 2922107.136 5921007.632 4926949.185 2886067.449 3373064.579 4862726.478 10032814.69 11039107.51 5140404.301 5748784.097 3737880.84 6317420.197 3082111.157 2399741.439 2747417.023 3063055.933 2893094.784 1954142.099 5578990.585 4042352.037 1518149.764 1844456.047 2284688.43 5254858.729 4279457.974 2767504.057 1540144.491 4353843.143 3443630.935 1952741.03 1870718.522 2833158.675 3390880.374 7974510.126 4111628.13 2893849.579 2914621.155 2639597.539 2356264.606 12235061.54 13561552.23 2521819.112 2276015.45 2161897.075 3708098.383 3854173.401 8305540.855 4742164.997 2917684.122 4438044.972 4809414.435 3828551.319 4596426.62 4539505.774 3422367.619 2964262.623 3939038.707 1944886.076 4252452.651 2269898.714 5051756.531 2813211.707 3538002.526 2115066.643 2334090.884 4811606.999 4527865.824 3188907.991 1681299.875 2602774.548 3566078.452 4859715.785 1849570.612 3733494.937 3935781.216 4381356.804 2653658.968 2526567.833 3462663.815 2864714.951 3631762.402 3265734.081 7547172.348 3208778.581 4514031.11 2715468.802 2406179.254 13002934.75 6975741.677 2454764.836 2587391.237 2433165.559 2559698.038 4370862.412 2897822.008 3699075.413 2130227.513 3008982.314 2346610.934 2977349.913 2952485.979 8151605.134 5514359.267 2760735.452 6324214.548 2270668.473 4326133.705 4453610.756 3267247.646 3057404.791 3424274.855 2016125.954 2436362.447 3028133.294 3968393.796 15795739.23 8025016.399 2741821.268 3396602.326 4879548.69 12377682.73 3654796.227 4235570.279 3730528.58 2253490.626 3533137.577 2899659.08 3836580.092 2505615.462 3239575.903 2990055.047 2958696.86 3358046.822 2568986.756 2700763.828 7088377.974 8536044.818 2248829.627 2218864.427 1601719.617 1704369.935 4573911.852 1201559.629 1625197.406 2324386.257 3241781.707 2643176.885 2356310.44 4960091.967 9663749.679 3374711.964 3458015.381 5796247.753 4201823.565 4113279.86 4506909.767 3684186.337 6054276.141 1864389.656 2516271.015 3880088.761 13528681.31 3051974.644 2894590.699 7916885.26 6861944.518 3129736.978 6042975.979 3829574.317 3987958.243 6215274.719 2837536.457 3784172.997 3380894.354 3274280.022 2207377.535 2987102.219 2322255.754 2054497.938 1982009.689 8488196.989 4521773.865 147.9857_24.6 - - - - - 147.9857 24.6 4 148.0289_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 0 0 0 0 0 0 0 0 0 0 0 338146.5821 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 622591.4128 0 0 0 0 0 0 0 0 0 167620.7878 0 0 0 0 181769.2279 0 148774.5572 208673.7191 0 0 0 967669.1971 0 0 0 0 0 0 0 168720.2673 173888.8337 0 0 0 0 305844.7296 0 0 0 0 0 0 210373.5764 0 266637.0819 0 250751.597 0 348661.7654 0 212970.9939 0 0 0 0 0 0 180065.5826 220269.1491 0 126148.5926 127532.3461 252038.0554 407902.0527 0 317034.9533 0 0 0 283612.4583 0 0 0 0 0 0 202598.3509 204023.4751 385644.0591 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283777.3232 492806.2302 363169.9505 0 0 0 0 148.0289_20.6 C19787 5-S-Methyl-5-thioinosine;5-Deoxy-5-methylthioinosine;S-Methyl-5-thioinosine M-2H Unique NA 148.0289 20.6 4 148.0431_29.6 3237872.23 3972872.256 4176669.174 4052011.877 0 0 0 0 0 0 0 3322802.376 1730347.195 0 0 0 0 0 0 0 0 0 1668183.663 0 0 0 1156637.849 0 0 0 0 0 0 0 0 0 1871962.59 0 0 1680720.196 0 0 0 0 0 0 4295333.782 4185304.955 5007830.039 5212258.492 4366842.649 4408298.16 0 0 0 0 0 0 0 1846387.305 2340574.127 0 0 0 0 0 0 0 1697103.847 0 0 0 0 0 0 0 0 0 0 0 1819923.689 0 0 0 0 1172518.648 0 0 0 0 0 0 0 0 3861169.965 3694252.879 4733543.204 3886188.066 4170812.26 4059789.092 0 0 0 0 1901147.352 0 3619825.479 0 0 2139643.302 0 0 0 0 0 0 0 0 0 0 0 0 0 2019872.712 2138465.194 0 0 0 0 4879357.052 0 0 3477769.478 0 1913735.871 0 0 0 0 0 0 0 3566294.527 3170048.875 4304942.345 4411283.531 3282057.787 3905894.95 0 0 0 0 0 0 0 0 0 3400995.287 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3140766.766 3518003.775 4314608.985 3740368.057 148.0431_29.6 C01733;C01733;C01733;C01733;C01733;C01733;C01733;C01733;C01733;C01733 N-(Carboxymethyl)-D-alanine;Strombine;L-4-Hydroxyglutamate semialdehyde;O-Acetyl-L-serine;O3-Acetyl-L-serine;2-Oxo-4-hydroxy-5-aminovalerate;L-threo-3-Methylaspartate;(2S3S)-3-Methylaspartate;L-Glutamate;L-Glutamic acid;L-Glutaminic acid;Glutamate;N-Methyl-D-aspartic acid;N-Methyl-D-aspartate;NMDA;D-Glutamate;D-Glutamic acid;D-Glutaminic acid;D-2-Aminoglutaric acid;3-Aminopentanedioate;Isoglutamate;Isoglutamic acid;3-Aminopentanedioic acid;Glutamate;Glutaminic acid;2-Aminoglutaric acid M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1] Multiple InChIKey=FFEARJCKVFRZRR-UHFFFAOYNA-N;InChIKey=FFEARJCKVFRZRR-UHFFFAOYNA-N;InChIKey=FFEARJCKVFRZRR-UHFFFAOYNA-N;InChIKey=FFEARJCKVFRZRR-UHFFFAOYNA-N;InChIKey=FFEARJCKVFRZRR-UHFFFAOYNA-N;InChIKey=FFEARJCKVFRZRR-UHFFFAOYNA-N;InChIKey=FFEARJCKVFRZRR-UHFFFAOYNA-N;InChIKey=FFEARJCKVFRZRR-UHFFFAOYNA-N;InChIKey=FFEARJCKVFRZRR-UHFFFAOYNA-N;InChIKey=FFEARJCKVFRZRR-UHFFFAOYNA-N 148.0431 29.6 1;1;1;1;1;1;1;1;1;1 148.0511_91.2 0 0 0 0 0 250084.6064 69473.69519 359226.9342 129534.9668 336720.7407 136139.873 279455.5444 151609.4604 276803.9659 200919.1539 0 0 352662.6917 314266.7195 347532.1635 333609.586 201545.4768 328605.6522 399246.3845 465337.3886 436993.7839 366077.8684 495763.5362 382028.0033 257506.6223 391803.6532 257720.4263 330976.4212 417121.5224 262117.9854 417735.3138 573024.5195 273429.9038 184904.3152 184953.1627 400073.9798 398137.2124 157569.3742 566631.3714 352116.9289 566237.2662 190465.5203 362402.7929 0 109659.5403 391691.1276 361440.7127 604242.0982 520899.8795 398199.0609 639451.213 478053.0058 305602.9601 301923.2426 362854.6284 508115.0523 385141.6764 667109.4491 273023.6977 236637.8575 216838.0403 131584.0753 323260.376 235441.142 161273.2295 214719.0888 144231.6627 279805.7261 235640.2742 279356.3331 329512.2821 205758.1387 380018.8268 364927.4488 285952.6842 381424.2852 250063.1369 105947.1467 279144.1305 80829.57637 275034.2412 369939.9683 281789.7443 413501.4883 322355.8236 239166.2217 296731.9654 383651.2601 443828.0194 354138.1726 224827.5481 0 0 391889.5164 254080.883 247228.3186 740862.8071 284628.4634 294553.233 336144.6147 283131.1128 400563.6037 299674.8729 353231.6112 246574.6654 0 286869.7116 185507.1088 403598.8264 268301.29 322677.3067 473537.2387 227844.5115 256809.8053 227330.2949 409181.7748 257660.5808 352793.837 375337.2626 417632.5513 329982.1552 451938.9029 273462.9205 397385.9362 0 494227.8213 155702.0105 181907.2387 191760.8745 471143.9904 140933.7663 281476.9845 106912.3042 266960.7171 431706.4438 248102.0975 379942.2086 392213.3348 173834.4274 293962.928 246703.7193 0 285625.0319 359296.6764 442935.5414 265154.8173 269316.2305 432168.2484 221366.4969 270492.2214 223277.9805 237449.2688 402323.1938 0 411122.3963 299876.4471 145805.6928 174538.5391 344446.901 180937.1255 419307.293 465342.3539 474376.3559 449326.1551 202718.8689 243427.6877 231929.6858 294751.1199 473288.8633 624534.0503 447994.6942 140575.5231 98382.16532 302647.4006 288276.7917 263379.2703 428063.0436 405588.8607 378692.9521 86176.97428 452408.8458 473016.1929 0 286257.0771 0 304708.3745 148.0511_91.2 C17619;C20674 10-(beta-Dimethylaminopropionyl)phenothiazine;N7-Methylguanosine M-2H;M-2H Multiple NA;NA 148.0511 91.2 4;4 148.863_28.9 1632752.599 5122853.431 12480299.93 11492115.01 1529951.699 1499873.697 933925.558 1645721.804 1739563.673 1671536.991 2241722.344 2235578.229 1356645.961 837557.847 874780.1163 0 1187149.805 948262.4829 1270364.457 1019387.528 2125894.564 3080027.182 1143120.029 2452665.323 1567926.263 1550672.438 1639465.717 1395778.789 1515668.509 1722318.288 1800701.542 1656384.752 1847293.454 1787731.352 1696084.473 1081707.012 2003854.305 951672.2852 1135847.19 4429511.755 2645147.823 1209029.37 2252874.536 2367202.508 0 582239.6099 6972532.803 8744827.948 7618352.468 8786521.241 12060613.73 11185181.23 2372715.171 2016491.353 1115210.263 1590402.508 1168073.979 1172014.448 1583899.143 1232570.355 1944413.234 1379726.187 1687285.53 992390.8062 1932539.627 1267687.001 1460600.655 1740844.717 1496697.007 1020396.783 1337200.314 1477111.794 1448046.855 1636247.225 1271351.192 2211124.108 998776.0849 1519224.523 1147855.681 1756455.404 1830790.858 1793609.126 1373479.684 1526770.617 2123695.029 1405351.013 2005211.044 1327659.477 1394242.901 2422828.834 1273018.093 1979710.67 1750406.561 1452454.897 9535713.592 9121616.76 7824476.399 6693895.847 11113141.1 11940686.37 485748.7631 464274.1295 1907678.172 1415228.439 1088294.932 919855.3947 2164915.793 1245124.61 2089326.621 497770.3756 0 1902920.769 2252138.589 1943797.449 2107847.266 978647.4052 1500736.824 1133563.493 1566483.69 2587582.796 813837.164 1136628.304 1366666.292 1491042.282 1227726.454 2252247.467 2982193.608 2587086.36 3129730.991 1960167.736 2195167.707 2767254.142 1247156.584 1297275.008 3380299.779 1682553.344 1570007.564 2145427.551 1156754.697 2027476.064 0 835370.1256 9252845.387 8239236.89 5768454.627 6601811.81 7150767.067 8279542.344 990746.693 660234.114 0 862270.4298 1399529.175 1281244.66 0 0 0 0 1045260.493 926001.8145 0 899388.4087 0 0 0 0 0 899241.2827 1784536.617 0 1666650.871 0 1126313.771 0 0 1864769.049 0 1139066.748 1349811.718 1757474.186 0 2601479.21 638742.2565 0 0 1021041.525 0 8219112.552 8968690.769 8143005.109 0 148.863_28.9 - - - - - 148.863 28.9 4 148.9429_42.9 477716.7615 0 0 0 1778483.277 1814409.991 865071.8004 767639.3017 1425101.741 1699949.635 2728254.157 2546017.074 968188.5657 1633935.226 1064736.342 2488523.337 718279.8722 419241.3291 989434.3807 1147436.274 1397313.916 4736270.14 887138.4527 2827677.536 2213002.229 2224180.888 1239742.421 1391252.955 2540314.227 645761.3768 2424511.262 1512088.862 3787050.558 911762.5542 1223074.206 3949847.16 2735640.675 4901482.422 1900357.894 3437820.549 4078446.788 5037249.168 1545291.668 1323486.408 2033130.175 2021948.207 0 0 0 0 0 0 417361.8452 509056.2093 1828637.459 644498.8396 974233.5324 716608.0565 777524.4478 4527666.996 776010.5716 2018256.306 1512865.183 3235515.145 1993240.587 1930552.994 798795.9963 1724353.777 3338598.253 2893431.333 1252565.777 5646566.907 459798.8372 486964.6445 946180.871 1949428.825 2279970.584 2439208.726 2127377.374 1675302.767 3074280.225 3196155.199 2802267.076 3056259.5 1244649.675 3964893.113 2155241.636 1128366.937 1895270.989 3247041.742 1917196.295 3167591.228 1659814.359 1735620.124 0 0 0 0 0 0 787646.1657 818204.0477 2276615.538 1599970.234 2712142.566 1428006.944 2368088.379 2560511.402 4278809.523 3125819.89 6963145.684 926355.7852 3340050.735 2361314.657 900625.0363 939060.0856 2946360.686 1690089.506 1452422.092 2326247.093 706819.0861 1065818.519 919611.4207 2190164.762 1195831.314 966454.8098 2243774.827 864494.3442 1583779.062 2815125.451 3202780.8 1040238.08 1209250.368 1308785.524 2634091.91 2815752.133 1769627.602 1289656.659 1356411.776 604390.8599 2871800.816 3088364.985 0 0 0 0 0 0 702240.8466 715586.7999 1192453.811 551547.5906 0 843747.6631 2015232.132 2234086.016 1391198.592 698683.6533 970771.4711 1973531.237 1465907.356 5292231.154 2768860.198 2443084.255 1341764.881 1414439.412 1705591.377 674349.2013 631402.6932 4573820.282 2666761.256 1178184.416 990101.0593 1836910.221 4340573.037 3513693.683 3051819.903 1271342.399 1467057.718 2701041.352 2019595.805 2957503.853 3285659.313 2064487.948 3868510.584 2286698.019 2408349.968 0 0 0 628415.7784 148.9429_42.9 - - - - - 148.9429 42.9 4 148.949_29.1 0 3101589.356 2569887.95 2893619.446 19327286.59 18925735.27 9229861.235 15135708.05 17774866.23 26548297.2 19547695.43 16571519.75 16313891.17 20151944.26 10650306.11 19066841.9 13003380.8 9400587.809 14930227.46 12826175.21 17268060.67 25771004.73 11893703.79 11996845.06 24043108.62 22005268.42 13270427.49 12824537.1 18059966.39 19054234.27 18078669.02 16355361.63 21735154.61 13727756.37 19056505.33 21124176.65 17687644.8 20696198.14 13894951 13633210.33 15728349.1 20309689.8 22480775.22 18258009.99 23449002.58 22687245.93 2773918.601 3521080.29 1030189.067 3037787.203 2581487.984 4156290.445 10000440.49 11498636.53 22624627.33 10483697.92 15772699.01 17554440.79 16615227.15 15396983.74 7918026.391 12603080.34 18753151.07 16270938.7 17924183.29 13116069.96 13743033.18 14454974.18 14989106.79 15616339.73 11931498.38 17772232.29 8989647.923 9703601.109 14908135.95 22235026.63 14444556.74 10898485.93 17090283.74 20018352.47 11796103.6 15273539.47 23031553.53 30643585.85 16415656.07 23680131.87 21014049.11 19529934.94 14590066.83 27522476.2 14440644.53 16990599.41 24455570.62 24044804.01 2435184.683 2485634.596 3382559.266 2928094.317 5647607.383 3396874.631 7828393.884 7547465.467 23322974.36 10205018.93 21206132.84 16386401.93 17831177.12 16915977.19 18107602.26 14290668.45 15590103.65 11437444.44 31136068.13 16761955.66 12885808.9 13804175.15 14140588.13 14970200.85 19798317.14 17960220.78 6606571.868 6707859.138 17003027.53 14611140.67 15097584.17 19559346.85 16023383.28 17901500.86 32125253.45 19065341.99 28292627.89 16768751.75 21833043.87 16357105.38 22195112.99 16091966.67 13480158.47 14704361.28 17876158.79 19498286.31 19017190.03 17800368.64 3334932.957 3971930.549 2583124.643 4821462.782 5793768.96 5047985.914 7528367.202 7728997.483 19433004.91 9297927.974 9937368.599 9915379.484 17539277.98 24545183.68 16230370.06 18644483.13 14141910.34 20712868.43 23887721.98 25421727.99 26018666.46 21653023.81 18674258.77 19143195.19 13696362.41 6967966.154 7340770.216 22558417.24 18163573.27 18030351 9971763.592 20218343.58 23503012.03 24704015.91 19843800.92 16916597.69 16720258.16 16398494.09 23455486.4 17914956.89 14346366.19 11325090.73 17923738.97 17153637.08 17112033.71 5387546.871 6077987.67 4678477.343 3913800.384 148.949_29.1 - - - - - 148.949 29.1 4 148.9614_21.9 173376.2874 1820143.911 2059817.593 2210938.509 193111.8774 158865.7261 154745.1004 173987.1618 250574.8786 260806.1801 355247.3659 259010.0162 205120.5096 333663.6997 169744.6028 246647.4148 175986.1458 155943.1869 232879.8024 159664.6919 193131.918 236235.7484 239199.093 172593.7404 211381.6103 180512.4114 154221.8732 155209.4133 267101.8085 133990.3401 142763.028 242828.3632 263248.9535 162264.8921 222969.6325 187766.364 132711.1256 137651.7234 150362.0161 165473.3108 241496.7535 155755.5785 190286.4021 182657.9569 224850.0633 288635.4941 907790.0422 1918240.323 1104789.076 288355.6499 321829.5823 1835221.6 153062.343 174398.6547 642948.0775 227170.4129 309232.0931 257467.2883 251154.9327 201562.0815 246966.958 260718.6114 226503.8678 355225.2841 254203.8079 305696.3917 309561.4012 283368.9841 284681.9879 264840.513 276602.0458 561973.6955 425464.6444 237245.7612 342495.3846 238278.0867 269354.6243 889266.3216 206171.8666 235524.6902 337355.9579 217602.5055 183012.9956 196423.712 228389.3286 194895.0457 189335.923 206233.711 219289.7471 194752.8565 252973.2633 201123.885 197548.5397 217004.1479 1811157.792 274162.0999 1378368.165 1472557.589 2403995.797 1280349.504 142954.1696 196172.3092 198165.5112 184669.0121 222164.1826 206853.8579 358716.8119 163146.6001 158763.6799 162523.1099 169469.2241 194800.2372 286911.1883 183322.1158 1043045.175 212311.0696 175011.0102 368287.4859 371836.0699 186917.5108 323762.02 171421.9091 347960.9164 192550.9518 181465.0195 301647.194 181094.0723 276807.4991 143203.1723 345309.2143 411058.1315 327774.7798 298282.3134 141174.9604 285539.9031 202127.9197 185973.8179 172495.4138 171799.937 223942.9984 184530.1528 182773.759 276935.3441 1578942.337 225788.2936 1187674.505 257031.7039 2800969.949 144165.5284 166087.9604 168366.9548 172578.0739 619402.9719 181546.3108 180768.0516 182229.9077 163503.6801 220101.2436 297117.461 278210.0227 240872.1764 285935.4791 215751.5118 292817.765 455347.4919 189972.2681 240871.1622 153499.2293 222763.6202 169287.8835 119001.9276 280165.1369 276885.765 198779.241 317273.4271 220525.1953 341005.599 318197.3986 297253.0309 173201.4927 256143.5689 178110.07 209238.0707 155642.3158 580492.0414 203865.9862 186913.3241 219387.8957 1686360.471 1121077.224 154417.1154 148.9614_21.9 - - - - - 148.9614 21.9 4 148.9669_29.8 0 0 0 0 60415.19904 310009.2304 1534650.818 3171939.792 367079.8547 2183856.737 3287614.567 1947035.503 1286831.935 2015827.59 2296220.465 5109136.421 6269722.726 1966687.298 3192265.074 1708008.837 3229605.119 1545667.965 862141.0983 621268.9312 940395.7266 1040809.544 432549.8283 2352950.921 1493972.851 797836.8153 828287.059 805094.4519 2941209.45 1241143.395 1048743.303 2688569.183 1782687.345 1197390.998 2546090.9 0 631423.9309 1058022.453 2569546.473 1524853.641 295601.9892 397976.718 0 0 0 1088330.657 887616.7274 0 2204232.668 1956954.042 1091790.986 1185128.299 2856425.795 2539675.139 3950742.41 1965739.006 4415724.089 2339648.812 1014394.818 2669477.986 1114645.308 1432580.793 1123212.293 943323.6688 1082300.49 1480348.247 860898.2339 1866577.382 1262945.207 1428888.038 1817803.095 2278660.703 2334353.069 617406.1323 1359620.573 1565778.318 1204198.03 1916419.899 1695706.406 2060714.648 1653073.21 1439657.004 2625863.237 1238747.408 804488.7275 1161903.799 1059519.946 1120585.445 1344012.719 758839.416 0 0 423210.6954 0 0 0 0 3618338.329 1062018.454 4422062.599 843698.734 1819623.409 2182677.606 3405353.399 1572740.295 1707674.235 1479058.004 1214089.403 1181407.641 1844696.407 1470904.854 819984.0346 897375.4369 1380552.311 862313.7871 843657.6334 2571155.145 2272762.401 685354.7923 733558.3858 4229993.965 1509851.901 2486727.029 925115.6322 1350470.167 3596276.351 1868431.261 1344203.894 1526400.459 1931136.283 3031872.274 714084.1704 330979.1625 1250986.159 1424046.715 1096805.243 437075.0453 1400312.65 0 0 456415.8811 0 0 0 0 3800214.334 854061.6822 514467.122 4774734.536 974556.4615 1115275.356 793779.09 3243034.15 900148.2699 1354619.75 926761.1368 584707.4448 1156409.814 1390104.563 804328.8779 599211.8064 970784.8819 1071896.546 407041.8642 1905839.555 1098232.248 2572121.056 3850731.696 4687565.179 1243545.305 981536.6762 1220966.329 1244016.752 2685140.705 1626800.147 1100082.39 767623.1142 2007852.822 943727.3036 1880166.612 1798472.077 2462165.073 940373.9963 0 0 2829623.455 0 148.9669_29.8 C19360 Chloroacetonitrile 2M-H Unique NA 148.9669 29.8 4 148.9793_24 39938486.11 115123672.5 28244039.83 30508022.81 40048706.18 39995291.82 16030587.9 61813590.47 22536531.69 32506138.61 67469855.08 53580638.18 30902793.36 36265857.89 52038776.84 101141993.7 117690336.7 55825711.64 67288651.54 42209419.34 74577281.17 40217444.08 26702966.64 32542766.36 35308670.41 32574952.94 17155106.5 63662694.98 53085796.92 27747422.67 21312828.07 22142729.04 57245800.74 48497116.78 32232349.31 23717943.89 49567216.26 35937306.42 16312383.23 22411620.15 26414322.28 35683362.52 85758458.91 44425535.39 40730632.1 40894651.26 29011806.53 29112026.65 129938045.1 152215457.1 39469734.71 40545674.63 26152754.14 27668445.61 46054087.8 88569912.16 54888833.06 34827784.46 35892303.83 54726411.88 41622840.55 27718295.31 52548200.01 34127816.94 39231532.09 29112971.62 33555514.87 50748496.61 36841782.78 30219145.08 27742741.19 35482899.6 22898607.99 19678239.12 25101742.4 64769244.71 45787466.04 28418516.54 32445921.19 25035436.39 30215824.3 31926028.47 48243918.06 40385306.19 50071311.75 41827864.03 37015255.48 25775959.1 36224793.88 49867728.02 42152419.36 90283946.08 42277017.73 43221345.6 41199263.92 37294686.27 141883295.7 80523360.6 33623332.37 32991799.79 24888051.06 24275820.43 53440627.94 34373772.54 50260309.92 26526538.06 28367964.55 31212586.11 36780698.01 33651289.8 85822822.73 62888644.3 30822985.68 74341888.01 28385694.56 47948706.21 50011063.51 37971562.55 33645554.99 41483782.53 22807396.03 21802590.92 37938473.45 42942983.48 161932592 86413276.11 25017632.76 41884223.15 61397723.09 126904292.6 40920685.05 49582408.17 45787790.7 25367876.71 41979881.62 32431865.51 40169232.34 32035154.72 38374622.01 28489915.67 31164705.9 32863660.71 32828171.17 31618927.35 81744128.51 98454016.14 32415442.8 33137573.18 20539384.29 18813675.19 61794134.79 15227480.7 21435818.86 20521692.96 36450104.36 27937870.5 22500280.17 66345452.95 95502088.49 38124131.2 35373010.19 64120731.41 40793327.06 48711185.91 53300785.15 43652712.24 67657376.71 14873312.6 14067350.19 48162398.5 136394813 33092793.49 27559581.54 81153240.26 68860640.77 38026909.37 68282850.12 35060281.91 45790375.62 67352615.84 27596234.6 40841332.47 38316019.73 36050015.48 33867819.67 28961454.31 27448996.44 31063524.01 30810462.25 99380405.5 63828292.55 148.9793_24 C19304 Thiouracil;4-Hydroxy-2-pyrimidinethiol M+Na-2H Unique NA 148.9793 24 4 148.9905_21.6 575175.8623 783280.3185 186331.0492 173220.6753 142981.7932 180522.2968 155497.8224 358190.6902 169273.7637 154680.083 158872.3163 183408.1255 166369.1402 176512.0763 267155.1918 238635.2112 866789.3171 500000.8812 270354.9269 197985.979 225843.195 171840.0805 320806.8102 179522.8741 172794.8243 152719.4868 153664.8331 161451.4928 187617.9996 152215.9835 0 159406.4848 175298.3269 221270.1193 189728.9543 0 155046.0873 246714.3446 319003.8267 253845.1641 262889.0981 255411.0691 588033.1657 430959.6051 326009.6771 227044.0849 218408.6908 184560.3797 819923.9466 686691.7768 268497.6632 213795.1749 316584.6366 373336.5932 240154.4708 793283.1634 269164.3089 214167.6292 207527.6129 272566.9867 437875.0133 205192.4142 164674.3896 736077.8455 375864.6291 310719.4945 333124.9224 269577.1286 354946.9033 122596.3931 169860.1947 122632.7043 211559.9201 245804.2133 160268.0417 146119.7128 284054.021 167896.2165 213597.5784 116836.3067 135212.6003 154956.3812 197236.2046 119711.2381 369446.358 123936.03 120272.828 122481.4663 170738.0095 139276.6358 316191.2063 608048.0372 136899.4852 212949.2646 110030.0697 0 876498.9429 670614.5525 0 41453.47224 219847.7791 263807.0984 218388.5724 160144.426 193780.6499 139090.9812 42036.47134 104916.1891 116540.9142 44145.77323 369355.299 650496.4966 48294.22286 594540.4552 156307.8926 626446.2097 653665.666 332463.9218 151313.2758 464205.529 234935.9613 213531.9255 289853.721 274352.8884 384869.8027 849978.9656 197018.8942 463984.2735 212833.8016 410561.697 173018.255 493795.8363 287409.4779 141674.8131 106399.5 363056.894 506317.4553 111522.9127 198506.5223 163795.6805 184241.4823 201740.4494 204490.4927 64478.96863 481789.4006 743918.942 131616.389 53759.44915 212957.0036 232946.3833 259863.3857 209342.9046 152808.3695 162799.4614 235521.2864 99189.93926 0 397179.5104 247439.9578 233349.349 69848.39624 213844.7875 301908.0941 78901.63337 258703.51 328586.5852 481339.9858 157933.5901 159550.2503 504390.5859 231586.9735 479542.8305 432782.6134 495023.4313 736904.2199 371204.7102 331201.9648 52533.01211 628641.3558 118779.5014 442323.667 363623.0177 439916.9661 369437.2377 268612.1499 254815.0705 261546.4573 287030.143 248646.4564 501494.2696 529308.8003 148.9905_21.6 C14872 Thiodiacetic acid M-H Unique InChIKey=UVZICZIVKIMRNE-UHFFFAOYSA-N 148.9905 21.6 3 149.0088_134.6 391134.065 121952.8947 276134.0648 227157.5647 250144.3936 263513.2659 202285.1811 340245.035 504701.5138 561099.0703 282122.8711 327086.5395 369712.554 252486.5684 314689.9817 325463.5036 222284.8404 257657.9795 523393.4011 326356.5501 223942.8386 265538.6699 175181.5377 336235.82 427227.0966 505910.4269 256497.5918 237223.4008 196375.04 316452.5654 249083.1663 104043.4402 468797.6104 308066.7296 191118.3329 262187.1085 392535.1202 358101.1417 270005.4092 256916.2356 282837.7905 339770.0295 238397.3515 271535.9154 532016.1369 325621.7383 243882.8208 260199.0779 168170.9874 280458.0732 232574.8699 159717.5887 230623.9944 304456.5139 72491.99606 326496.8994 313869.857 332194.3652 343145.7529 347103.7445 314309.0134 404662.7477 216490.4182 516357.2488 372786.6152 297507.7914 297737.142 313872.2502 397903.0898 231987.7326 234027.5561 385057.4664 208778.2577 103662.3272 233658.9998 316517.5592 316926.4014 325564.7392 309859.2144 220822.1515 280795.9165 389781.6882 160385.2979 453921.6553 410536.5142 374725.1257 325826.7971 214000.2699 414274.7283 331194.7958 459593.5933 345036.3989 322004.4213 404682.6912 190101.1479 203037.7139 248591.1147 181336.6985 185886.5522 249775.0102 347153.8495 373360.4752 211633.7042 275053.7118 245522.0523 176831.0632 270826.354 456212.3646 408510.5475 500649.6575 229335.4114 316708.8946 341309.3571 271492.2917 418062.4144 339162.5974 243242.3046 202485.456 217565.9687 285939.1164 219389.8999 222616.5225 285099.9617 425159.6543 341083.9423 191025.2106 326945.9824 220071.4637 278024.6649 370192.0349 347087.023 383321.9453 499654.9069 421465.9111 305108.6792 266727.6622 332187.0416 196780.601 386247.0176 389396.8396 364385.7765 257241.292 204899.5217 279507.4816 295544.8434 306256.807 151512.58 316464.6119 416974.6521 330412.7498 139719.7303 224171.6681 285162.6271 353697.5769 242196.3705 286666.3464 344202.7369 409124.9672 303308.8357 300882.5694 421553.9565 189384.2561 500324.6768 486636.9093 329896.1879 274629.1985 176362.201 225208.0065 165271.3869 335591.8704 136053.9724 367943.0514 264978.1363 358784.7642 214990.8798 305616.8102 275898.2631 308849.9032 516740.226 475708.7463 405685.1851 141073.9777 172099.8413 342489.114 392706.2036 306299.2378 343941.0807 222391.1847 205226.026 372078.1188 251524.7021 149.0088_134.6 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 149.0088 134.6 3;3;3 149.0088_222.1 3804092.882 771432.4966 4435001.395 3628432.279 1937034.428 1499979.443 2881114.652 674962.6501 325279.7548 628970.3562 679036.4922 11179665.45 786665.266 1030579.209 1684754.014 464138.5938 2102563.691 724290.9608 662957.1855 1128798.802 576519.366 566416.2265 514813.136 5012006.018 1765918.344 1851222.452 597543.8463 887922.5309 414109.5125 1093187.013 1000095.415 638728.8321 449495.7033 696202.1024 578984.8688 941066.9353 3630280.112 598969.6366 874741.1231 1140276.509 703343.8594 743331.65 568362.6904 895256.9181 292901.8099 352073.6043 1453530.504 2665215.731 2678744.8 0 1636085.437 1133491.244 1378160.339 1672564.287 1417745.651 2189756.56 1135413.169 1209263.28 1733000.855 6045057.862 1439475.484 2189828.255 1020766.795 832735.0687 459921.7833 1008151.015 13065022.91 1217071.417 985767.124 765592.8299 1602866.818 884541.5248 2057788.959 2107620.662 1328464.794 1615854.279 1851187.634 787360.3964 1454877.93 889403.2541 2316187.62 984168.4543 1105730.867 1239459.395 1665079.72 1240299.609 898471.7109 1175935.231 1309179.504 1221008.659 786802.5601 1308609.719 0 2351616.517 2330301.76 3087998.224 2106739.57 932074.4208 879518.4632 2459901.702 460128.0358 1944676.48 1396732.638 1642029.398 833771.6099 10306760.06 1554759.653 2012098.946 1034689.737 450883.2252 1021486.282 855308.9708 7858642.124 656902.3552 993146.0305 617768.2583 529572.6968 984963.7347 464255.9989 1582217.272 2516067.103 3188579.929 703401.9786 593084.9837 1224485.944 302515.1528 1154645.481 1326995.63 1565362.432 346288.2762 271443.1197 804522.3178 2485740.694 1100011.406 2091038.823 1223755.853 1604600.917 1278778.896 683296.2165 1638440.459 0 1398886.25 6285912.409 7515386.162 3128680.192 693218.0134 1592537.762 908825.2284 963729.4538 1916409.941 894908.2008 2584748.701 2115956.193 950352.0145 1024778.084 646379.4858 946714.3436 900362.2254 2812398.447 3362808.462 680366.2176 738430.6858 627389.6671 567041.1075 406205.5253 1812963.573 963963.6772 2088536.46 2232502.997 574160.4578 422623.3777 606600.2755 528709.0714 11149988.2 2255264.497 1473007.624 1967793.962 696420.7993 770409.62 3128218.282 816741.1757 2947565.891 641119.7414 974455.9857 577513.3263 526113.47 472105.4858 2483421.925 3071431.288 2401734.459 985512.6993 149.0088_222.1 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 149.0088 222.1 3;3;3 149.0237_138.6 381254.23 285976.8955 321278.1336 287433.3849 218555.7674 296021.4612 176664.3708 211092.4969 124407.4076 135221.9065 277556.8757 149903.5279 205169.8743 464608.1534 132449.3656 282303.3635 193968.1942 185158.3876 111705.9864 133066.3543 128363.8998 218188.1276 128787.2979 133461.6127 194943.1823 124526.4802 309693.9622 276940.9292 191289.7129 260459.931 380752.6661 231132.6444 280522.2255 162240.4359 190617.487 276597.7813 239126.6607 292438.8621 213741.2753 194360.8471 176061.973 291857.5691 378472.5697 181102.6249 310662.4365 189988.2523 158102.5991 146707.0678 133319.3509 245813.8325 217938.0334 259700.4434 124043.0113 282957.7889 294416.441 204110.5678 320721.8 282136.4637 75194.99396 251971.2999 233147.557 200633.5302 379748.4591 235652.8461 193795.9801 52483.19767 229558.5847 145387.58 257494.9416 113325.8824 184940.0744 214526.497 124318.7873 200400.1269 180618.4066 315031.4922 177675.6188 388301.3995 328062.8796 267807.4106 244324.0771 373497.0654 215007.4277 193078.8212 208726.02 255410.202 265778.815 200035.015 208841.4858 150182.7634 234913.4415 105175.8362 163025.9452 191169.2224 408108.8966 158980.7596 258789.7823 186407.7454 207213.478 312764.4736 136517.1008 151404.7025 266459.9682 230837.7048 190156.052 224467.6253 278004.8783 377576.4885 261293.3834 188118.5532 37841.53456 203470.4722 151935.1825 157584.7358 194310.3663 60202.19014 203716.8647 264724.8156 270296.6228 246037.0764 249085.6678 273554.1078 335635.5837 181402.9353 337549.7881 273678.1875 277879.228 232682.0162 329483.0364 321409.6095 154699.8826 103442.7906 382593.4709 375857.4348 243888.4557 185405.2913 238426.9852 164878.738 210887.1798 251681.9179 213103.3376 168071.4345 317521.5169 193084.0975 128826.1221 234099.9198 176399.8649 141481.6214 118558.2544 221748.4016 367004.9602 227765.697 190483.4739 262480.2576 244478.3092 233164.4727 316791.6271 233330.604 99700.68069 155340.7074 197353.6421 209138.5444 359815.8985 337231.0854 229984.582 304220.6977 219462.2777 154676.9686 389119.887 192671.2953 304298.9465 175291.0122 179859.3281 190552.2857 212530.3754 136916.4513 203626.9173 129620.4364 144328.0699 233986.282 341810.8044 290789.8176 242115.9025 265289.7443 269780.991 200550.0477 191203.4417 143454.7501 79217.18285 337889.3193 234666.5356 149.0237_138.6 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 149.0237 138.6 3;3;3 149.0367_19.9 0 0 0 0 435600.9575 2734786.595 0 112009.7247 0 51593.34589 0 0 0 2042252.901 0 0 53426.41811 426152.2697 0 897809.2101 0 0 0 0 0 1138041.951 0 0 167302.9387 0 33726.66135 0 534686.3821 0 177151.9929 0 1590970.756 208297.1179 326913.9517 411032.9269 154354.1874 0 757975.9116 173726.1781 0 953049.193 0 0 0 2177266.96 1642387.28 409976.3429 222526.557 172697.9693 881258.1105 1763216.355 157926.6901 535481.1015 112756.8502 0 403963.3866 1368322.349 1361680.631 152408.2447 1530645.688 571843.6602 0 631336.1476 0 132082.4942 477080.7871 775675.4264 170949.6302 218115.9883 151161.1906 772939.2973 377982.1686 405809.6426 216332.547 1298361.073 177694.1915 127874.2253 223870.2963 134149.5249 123923.0652 742310.4164 156142.633 137818.6352 153658.378 174389.6521 230782.3633 176919.4784 311815.0164 290942.1016 426701.6481 513465.8236 1182335.773 2395437.486 1369369.321 446345.3695 479423.1733 493966.6174 202384.1782 247321.835 2529823.013 252636.4486 270980.3543 283801.9567 291913.9169 0 274244.3562 200145.2669 292115.5741 244287.4982 314511.5818 330421.8133 242829.362 310087.1896 220506.6058 244087.5647 499574.2372 550560.7464 257384.0093 290460.9513 124840.1127 215551.3555 286179.6151 310655.9662 1288725.854 2065328.192 418991.5261 314344.396 217862.6566 606462.0022 380540.5074 382437.291 395311.4622 443892.736 400040.9254 451930.5829 625620.2925 539516.1399 641442.6221 647725.8795 418788.1454 2759119.028 172202.4208 215489.9626 495765.8296 458014.0345 443244.9321 357191.2517 358418.3834 276588.8352 330874.4812 319913.0714 629518.9232 494112.8712 179911.6755 327262.2081 375657.9631 370018.9599 887000.69 408386.0276 323984.4522 266726.5531 277217.7615 418021.3159 482821.211 539682.2977 270800.494 464452.636 510762.779 306430.836 756828.2952 379559.5252 417607.4363 329533.8526 704623.5676 486029.8448 446554.2624 475348.3371 444274.9377 535319.9211 777341.364 646014.3729 512701.6131 553094.5575 1705450.631 1454262.394 297320.3642 149.0367_19.9 C16631 alpha-Fluoro-beta-ureidopropionic acid;2-Fluoro-3-ureidopropionic acid M-H Unique InChIKey=FKTHAKABFGARQH-UHFFFAOYNA-N 149.0367 19.9 3 149.0448_25.9 8066373.774 10085442.31 10205398.28 8948811.578 16418807.12 14095818.87 3427301.742 3510282.098 35551135.42 6352639.142 8652471.838 13795388.34 9402158.396 5418274.393 2986718.412 4861011.298 3400924.025 1564888.623 4988714.129 7575437.031 8468111.532 3941904.245 4956717.792 9956298.666 14435454.18 14081163.57 20006534.63 8592661.34 4029476.85 8176931.467 11193505.1 7935147.186 5183896.042 7726282.302 2382683.676 21657799.66 14057941.65 5997166.396 3497370.793 7714157.763 5026759.425 7768524.08 5996800.033 4743359.998 13368238.84 13728120.65 12312534.93 11990752.05 13358874.34 13924945.61 10538666.02 9738676.73 7171229.995 7317425.747 8007643.759 2338027.071 3938431.609 2407299.672 4130125.451 21819171.89 6824808.903 5286634.921 13446338.87 4167251.776 4228379.419 5705461.024 5007712.089 9348211.734 32458763.74 17740881.28 3678128.296 8050295.02 7992529.36 6247195.172 15160232.09 13702321.11 5993957.415 5810616.667 4730856.096 10585305.06 8266964.477 5827314.559 7429162.91 21665905.74 3141912.861 12908802.01 9562721.003 8665456.88 7388100.673 12213875.7 3817151.312 6477599.523 12933616.51 13810983.95 8143360.112 7932210.75 10066745.21 9044145.455 8685605.299 8984344.789 7441802.09 7565829.096 8609865.513 8998953.637 9077148.612 6555197.466 8764675.307 6186068.077 7563949.658 50440818.64 8171396.265 6970371.554 7961504.118 7605821.887 7880156.807 6806485.559 7573661.863 9122548.665 7058769.196 7129050.103 7918103.349 6858900.5 8748855.368 6388375.126 8672163.236 9684593.004 7070683.606 10339690.38 10845767.37 9233521.947 9333565.508 7732716.345 10010308.78 7574695.289 14510382.04 7910446.696 8340898.866 7683136.733 8043895.708 8069002.741 9604441.499 9480817.893 8325627.208 8117520.35 9059325.622 9348246.558 9258187.936 8412835.576 6366774.383 5994470.262 6158141.488 3875603.692 7825109.066 6442933.512 10447001.92 6793946.022 6730007.46 5760315.832 5905681.735 19684573.8 10202260.76 11339730.18 8918538.083 6988956.698 6344796.294 13457392.25 3698009.867 5802654.203 5672925.23 5987387.469 5693988.388 7649645.856 5289938.222 7398019.045 11536914.33 13552063.16 8052619.348 6144480.883 7885446.044 9207382.263 10836228.35 10380375.22 6649655.674 44559830.32 13545448.83 10544501.49 9746765.772 9032109.865 8974433.454 9335622.005 12699345.52 149.0448_25.9 NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA L-Lyxose;alpha-D-Lyxose;Ribulose;D-Arabinose;D-Apiose;L-Ribulose;L-erythro-Pentulose;L-Arabinoketose;L-Arabinulose;L-Riboketose;L-Xylulose;L-threo-Pentulose;L-Lyxulose;L-Xylose;L-Xylofuranose;D-Xylulose;D-threo-Pentulose;D-Lyxulose;D-Ribulose;D-erythro-2-Pentulose;D-Arabinoketose;D-Arabinulose;D-Riboketose;D-Ribose;beta-L-Arabinofuranose;beta-D-Apiose;alpha-L-Arabinose;alpha-D-Xylose;beta-D-Xylose;alpha-D-Ribulose;L-Arabinofuranose;L-Arabinose;Xylose;L-Arabinose;L-Arabinopyranose;beta-D-Ribopyranose;Ribose;D-Lyxose;D-Xylose;Wood sugar;beta-D-Ribofuranose;beta-L-Arabinose M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;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;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 149.0448 25.9 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;3 149.0475_34.9 0 0 0 0 0 1504504.484 0 0 1880287.612 2078547.084 1520684.77 1576449.831 1246720.158 1060116.091 0 0 0 0 790062.1171 927939.7054 0 0 0 0 0 0 1713579.938 786777.4595 0 866391.2821 650931.0468 0 0 1376078.98 0 745398.8596 2028777.631 2276515.952 2172325.014 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1389158.77 1189365.519 0 0 1384057.073 0 0 0 0 953629.728 0 0 1179686.668 2877255.227 0 0 1273064.417 0 1934605.946 0 0 0 1857775.743 1012887.996 0 0 551506.2065 781340.3974 2014469.805 2205022.065 2472331.922 0 1183693.838 0 937468.4272 1211261.969 0 0 1406978.407 0 0 0 0 0 0 0 0 1118227.247 2911323.179 0 0 783460.4328 0 472010.5011 1068725.655 1415130.791 0 0 1268756.549 2501021.502 1398320.604 0 2532873.068 737145.1224 0 784180.2019 0 1725442.765 0 393114.9863 0 0 0 0 0 1525068.753 1474454.732 1672835.371 0 0 2083434.734 1518369.514 1487627.349 1735626.838 0 922226.584 0 0 0 0 0 0 0 0 0 1448290.336 0 0 1300800.082 0 1425142.159 0 0 0 0 0 1530498.954 1398325.558 0 0 740707.8167 2002396.133 0 0 902550.0712 0 1827902.011 0 0 0 2500116.065 0 0 1375907.513 1111819.763 0 0 0 2084126.881 0 0 0 0 0 0 0 149.0475_34.9 C08373 Dipropyl disulfide;n-Propyl disulfide M-H Unique InChIKey=ALVPFGSHPUPROW-UHFFFAOYSA-N 149.0475 34.9 3 149.0543_259.2 1721188.524 1110591.901 945121.1508 1291924.391 2247058.362 1928971.853 1209419.55 1908840.89 1753084.545 2042797.034 2084288.479 2266532.993 1546033.582 2340761.568 1548510.094 2175982.234 2343976.19 1252830.803 2211634.598 2640278.979 2844520.831 2961702.712 2877717.782 2725858.236 9686364.796 10534665.4 1697154.269 2029241.138 3319807.443 0 2342360.39 2579231.627 1797726.189 1703734.581 1862594.931 2808340.978 2212578.958 2353762.634 3127878.986 1523832.366 3486262.63 2969177.944 2943658.98 2614097.065 15849042.36 6150521.455 2692571.393 1229094.189 0 3204705.379 3856418.996 3175704.676 11877545.71 13642002.05 4480533.809 4251561.729 4436828.709 2547152.509 3869813.296 4521380.364 3769868.727 6740436.049 7216515.001 2369304.069 1440024.797 1362140.528 1254344.228 1386072.019 1432460.664 1419211.001 1500995.435 1476307.77 1513381.105 1382570.38 1405972.334 1563097.346 1640695.928 1492567.787 1574239.859 1460137.883 1443779.848 1536149.287 1493614.429 1543106.903 1513264.439 1455530.551 1606087.63 1650520.933 1641834.134 1647404.912 1687272.003 1595738.348 1911183.716 3461004.441 1649865.885 1833404.638 2393158.101 0 3211797.252 12670077.96 4082687.352 4113513.664 1870356.09 2556214.703 2351235.825 3203760.65 2033442.577 2237909.888 2687439.89 2581150.502 3149522.013 2035285.468 2892797.453 3159839.457 0 2524576.122 1921713.729 2843263.989 2793387.401 2943572.404 3529248.623 4087033.181 2655976.614 2782716.85 1545080.231 2592914.06 2857159.911 1988173.84 2817905.211 2345242.998 3000572.258 3368896.527 2959880.179 2644869.359 3260635.732 3448477.098 3357240.897 2905549.21 2676798.037 3136790.219 5437692.54 4958164.092 7121210.188 0 3693720.085 5176006.356 6804713.142 0 4720639.452 8004814.39 3284468.607 3154166.479 2770690.135 3089056.522 2282128.383 2698839.594 2149145.421 2306191.951 2965683.761 2949704.457 0 3202860.839 2576793.549 0 0 3114986.19 2730866.932 3526392.28 3337579.406 3315005.239 3566085.421 2668509.582 2498224.61 2502203.886 3349690.357 0 2440285.874 2825154.182 0 2521230.285 0 3306226.3 2573163.569 0 2005700.983 2865284.487 5416702.926 7365767.041 8072722.194 8223152.983 1497394.232 149.0543_259.2 C06046 Salidroside;p-Hydroxyphenethyl alcohol 1-O-beta-D-glucoside;Tyrosol glucoside M-2H Multiple NA 149.0543 259.2 4 149.0543_27 7997387.367 7446100.377 10152371.13 8972882.016 31724220.58 29116842.28 13183293.23 13037909.33 10852600.24 15318951.83 13431889.75 11538267.13 11338965.18 17160149.89 11185180.13 13200831.46 11314708.32 12791040.82 12265020.05 13849120.42 15423620.13 17158782.98 23229767.55 16766755.79 29806606.87 28461680.73 12151938.53 12389539.55 13450529.13 14188127.68 15552943.39 17319933.27 14321723.71 15335215.22 9445297.083 14709786.36 16954046.3 19830787.16 15478159.02 13452522.36 21415497.14 21616490.12 15564936.19 16749172.89 30341489.09 30859550.1 10400254.47 9820357.022 8669005.199 12603749.32 29475487.59 28968428.37 21786500.84 22684831.65 12363210.94 10797572.04 10199553.04 8684821.408 4829102.39 11409461.43 12016549.39 14551076.88 18679399.15 11405989.64 12947207.28 11726346.82 10712373.39 14918483.2 9025792.894 13102449.09 14343573.2 17216048.02 23357541.7 23752667.64 14652164.22 13172826.15 13431459.82 12957512.38 12241151.05 11604781.64 12004906.13 14540345.62 14118806.64 14421977.39 14069136.44 10053904.29 12694661.72 12748665.49 19582088.17 19304799.12 16822630.81 15031714.21 32170224.77 29153147.48 29933933.93 26064493.94 11493990.99 9895587.792 15946385.87 18061805.85 24458435.57 22779550.02 9997750.971 8061451.611 12021885.69 17905120.29 13720138.51 17916234.2 19559278.54 10061380.79 9880622.857 10637142.02 18557923.55 10741953.23 9418890.381 12159605.92 13170692.11 13619300.56 10260834.87 13193186.67 25001564.65 24541745.54 17110109.06 15339392.21 8859637.09 12199819.51 16354114.89 10525708.28 13886184.08 7781344.093 19336449.11 11825496.16 11263398.92 17783695.89 18900590.66 16386486.77 14649621.25 19852305.67 20916436.8 30806217.45 35249297.92 32107453.21 16342578.8 16102688.11 8980700.831 6449565.641 5145898.612 5313793.686 22127123.78 20089781.62 16206449.06 13068030.61 12859262.56 13740050.54 19012716.66 20382834.39 16224732.28 14263677.7 10715443 11624628 32422364.61 20934255.8 20248090.46 19883511.39 15793940.03 18472958.74 12304236.47 19201177.52 17357791.97 21189157.41 14823713.74 17580568.94 14021654.27 8974396.224 23735172.47 18626723.94 18174844.7 13747284.18 24058371.89 16371136.12 21957376.63 20371821.8 16864998.38 17389985.05 21235855.17 22896054.79 22899019.7 4585398.256 4148803.904 5888382.544 8285693.288 149.0543_27 C06046 Salidroside;p-Hydroxyphenethyl alcohol 1-O-beta-D-glucoside;Tyrosol glucoside M-2H Multiple NA 149.0543 27 4 149.0601_169.6 943576.8858 653539.5143 428940.2642 591512.966 767634.2387 578592.7741 1151538.156 900536.2574 832285.074 906149.622 780261.9893 671440.9221 765105.6438 1239901.817 1115799.135 744210.5188 288138.7064 797734.6668 792549.5975 1001290.034 955350.8007 574556.3016 862562.6779 1073523.174 814357.2784 839043.2658 775148.979 702589.6152 1042024.19 772659.821 968762.5027 856534.0669 903918.833 631090.4054 705033.8269 843200.5136 754689.9787 942656.7904 496495.504 362215.8071 818995.4521 290358.4763 1118730.797 885388.1762 838138.2492 853551.9488 368775.365 578322.516 349261.398 477597.3385 520655.7654 437413.2638 569267.6655 1050243.179 1283602.426 510882.8992 1155881.79 1038685.831 996896.4071 1000420.16 535964.2942 897028.422 734912.1466 1247810.027 1128102.435 684702.4327 740314.23 1098313.227 673594.1162 912275.6413 794255.4299 311363.7385 870185.1505 896773.2513 896272.1577 885803.6518 709724.9158 991701.5429 969726.3801 1054396.467 650827.7531 707842.4754 549973.6788 762811.722 341843.4492 643191.813 992279.3589 815197.0657 494432.0963 804984.073 802645.0654 592809.8161 733417.7712 492421.2142 622614.7801 342756.5835 579585.4666 517005.9195 919403.7201 565642.386 1076675.711 861026.6036 705747.2405 632986.5133 799977.0177 418769.877 675457.8785 739491.3404 354074.9573 872038.393 1001343.065 1136459.034 1042601.445 1161312.287 802911.3688 777214.3169 430233.0185 783887.799 730133.0077 320294.4641 906918.5645 210026.4939 917748.7626 358150.6326 858500.0826 771443.5389 973142.0031 628344.6783 955187.7212 954879.6912 773951.6757 742363.7854 744168.8184 615603.2687 1044592.196 260826.6739 982919.4216 1017058.97 537530.2442 970869.4849 575025.1059 947938.3244 765495.2967 612031.4719 395914.1294 800317.0502 627387.9304 890412.1059 833023.6195 706149.252 297318.6883 1094569.497 719302.3769 697232.166 874274.7659 859557.0341 1205877.889 1187431.615 1113245.008 564074.5136 547166.9534 675057.694 569286.8782 957100.1991 787861.9914 377382.238 575764.8759 657963.0162 1023705.436 1174649.618 996920.3446 935975.5881 551259.7195 265133.4244 472696.9082 948092.3161 576215.4081 270776.2976 814655.7135 442775.6983 985720.9071 781225.5306 1105222.081 759223.6764 1053143.316 791075.0976 435252.673 199506.2397 841796.3972 442173.2625 846245.7915 149.0601_169.6 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 149.0601 169.6 3;3;3;3;3;3;3;3;3 149.0964_96 395197.8692 107954.6363 338687.1869 324417.8986 45957.41232 85113.51305 32061.47393 51090.97327 87857.68629 114725.7284 123970.2635 195111.7234 118214.5387 78126.09459 43024.2436 108245.9936 34525.63475 90797.81665 59322.71946 99430.75927 77137.28464 44530.7929 114244.6021 45798.06824 68851.13456 120023.5323 87678.48866 17038.00856 58675.0296 114266.0027 116380.019 103901.6757 84762.5951 42791.93127 105422.4061 75005.99309 43117.32323 87884.50148 69481.80709 97908.48183 64188.38639 28523.15867 17314.41124 83101.08497 81413.01749 58746.19298 244253.1288 264556.6073 94771.10515 156912.3208 285754.9405 354021.9485 87688.68739 87808.48775 20985.1274 143303.4266 33665.8354 190176.2946 53416.89752 149817.4378 68925.53387 139614.4999 93101.74396 52116.51261 44898.27438 80410.01574 22105.27852 138605.2618 66891.7717 70072.3468 62949.38007 57314.85281 52971.11221 195650.4956 64856.23207 42676.10215 78452.32857 146999.8187 40368.25666 57710.15845 32144.3353 76180.03216 116559.1519 92065.48863 151568.9404 85552.89939 79523.0665 78206.32903 79280.97735 89140.15583 83187.10893 158350.9916 54644.05134 40071.77743 226053.4804 275555.9129 107893.7111 221681.1334 199063.9834 273507.3056 178081.5516 0 10586.79174 43310.26257 117710.7945 125838.9889 29886.71924 0 119754.7353 87380.10286 0 105875.0522 173555.7757 140125.2881 78752.54394 155224.1679 0 0 190758.7633 106205.4277 0 0 40473.7245 158856.3441 110982.9493 211462.2982 102578.4645 28198.35027 0 153722.1646 137244.0049 0 120637.9089 158528.7923 183321.5121 87892.71714 156106.4726 203183.1432 34458.54351 145568.7739 0 116749.4255 197337.1683 195890.5535 157496.613 143457.0465 193010.7716 183876.2294 85471.4363 14936.21738 184845.2985 83536.21371 110886.9952 61942.62831 83288.93527 7804.867474 72257.61983 103564.8564 68486.3047 101316.2079 0 91610.93907 165260.3721 87698.40007 101623.4382 0 128605.3976 218395.3524 174695.9489 74877.64153 57162.88363 112077.8313 0 129536.1996 176169.5972 70323.49059 105702.5302 154996.5856 57360.77927 183292.7471 87359.64501 153570.4979 81937.55949 134359.1314 198102.1199 47404.76972 0 164228.4356 179399.3416 194412.8057 436957.0592 149.0964_96 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 149.0964 96 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;3 149.0965_173.2 150566.8156 433148.6822 182607.8453 129047.4529 113030.274 98505.56315 85228.80124 87226.65368 140849.0932 248759.1447 106766.5112 138246.7812 100806.3126 163635.4192 85794.56476 67918.30554 120701.7738 90568.19449 128852.6381 136531.8105 130318.0857 85856.27836 83759.017 109905.8983 195533.3401 102246.7412 108611.5808 77200.69692 118524.4516 151613.9451 82406.65537 213279.834 101017.1395 224567.0831 265302.0567 163379.8916 73508.55619 94094.87607 97271.6249 111085.7954 95132.66517 96192.13743 63043.59896 69005.46552 60326.53299 98985.59482 220898.9607 141606.3357 274313.2419 409538.7559 181271.4985 154356.1391 120783.3371 82426.17206 129143.6999 185015.6673 71262.32646 102871.1646 98301.40794 195915.484 74657.88421 170501.0427 91647.94569 138290.5105 161748.9486 67908.56223 101807.7517 131750.1561 136019.0658 246382.156 66393.04954 142464.2238 60514.42591 82828.18593 170915.9927 167850.8027 108143.1188 224243.199 165012.8236 196157.2893 108970.3652 38199.6708 54194.31675 143991.3458 75078.80468 83599.3759 68715.24352 161169.8098 82870.97453 149922.3772 82485.87709 147934.8631 159315.3053 110931.3437 100071.6621 128952.6438 350009.5236 303344.3302 185898.394 196675.5456 174624.2522 78790.89228 93916.9861 178934.9644 72780.24366 113613.9789 86000.03321 74803.46495 76226.14102 104046.8257 209579.1025 79736.24995 49925.37769 186170.8292 81459.94096 232302.576 106650.9204 198703.9632 108015.3236 78616.44466 86634.35447 79718.80518 114812.4712 98569.17023 75168.69147 126789.9709 65976.04392 135112.6073 143467.9063 57897.63419 160187.7833 143619.3417 94364.24012 98147.5266 151988.0026 59328.84705 224948.3095 99791.78827 109941.6708 133336.9532 104546.7851 86542.67667 275261.2317 371848.4281 265182.6129 320874.2607 171650.1026 175839.0638 91989.40919 88400.48262 130759.024 100483.4968 110429.8023 123328.1075 131241.9787 133735.7201 146268.4554 109298.6395 140170.8475 71905.93343 76427.23087 85489.64395 83853.57395 158817.3501 88660.25371 159810.3952 132392.6548 99154.45671 156735.8276 76064.10016 109230.3429 149982.3891 62191.65347 136307.2099 155954.9898 102471.1115 88885.57158 81720.82896 77769.07658 87208.95046 101918.6406 71815.37943 89955.45038 113656.5129 178646.8478 66929.12192 82359.58532 247832.2417 281497.5986 435135.4259 291968.9345 149.0965_173.2 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 149.0965 173.2 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;3 149.1328_99.4 482251.8817 590937.9102 517182.9644 505768.3561 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 411157.539 331721.4684 474263.0909 376240.3163 438506.946 456113.1658 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416557.7344 406923.094 296126.2265 341758.8209 360682.3806 371218.8218 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352082.5581 370929.3925 341602.838 363969.3529 414959.32 366138.1475 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358327.7731 363094.5982 391154.5941 463788.6339 149.1328_99.4 C20243 2-Methylisoborneol;1277-Tetramethyl-exo-bicycloheptan-2-ol M-H2O-H Unique NA 149.1328 99.4 4 149.9498_28.9 377907.1125 0 1697451.53 0 1985141.053 1915827.444 817644.3508 2528992.611 1701045.039 2830594.522 1857858.204 1449633.808 1612147.175 1902881.008 953437.7051 2051239.066 1295470.167 964092.4717 1449459.02 855333.367 1564248.482 3051105.464 979793.814 968899.3104 1895681.256 2093573.822 1292790.397 1342002.709 1989656.578 2251439.22 1884360.766 1744974.222 2401399.663 1290585.008 1904246.522 1878197.009 2413069.412 2042145.933 1388903.294 1480549.06 1540381.436 2747090.264 2186120.592 2344206.305 2615767.862 2322419.845 1290091.207 0 0 756542.2536 1104257.017 796326.7018 1061698.587 1835138.055 1917614.576 1255334.677 1194942.772 1453737.803 3691077.958 1779417.865 1355688.469 1731788.401 1505261.275 1423862.272 1829943.038 1105523.246 2707908.542 2056213.827 1393308.542 1371072.249 1923267.521 1736034.711 1601778.381 1198034.921 2508953.776 1704483.327 1936240.571 933014.0502 1470547.539 2017538.134 1583438.672 1214744.505 1795538.131 2105098.893 1592642.984 1812515.001 1775214.706 1617532.497 1821361.858 2243321.366 2240092.354 1373238.556 1941860.991 1894965.76 476863.7851 580288.4726 520785.0533 1893371.752 530530.7714 2521011.638 1521418.807 2285251.932 2497390.891 959677.5002 1941816.193 1574764.316 1374044.989 1475589.357 1515800.58 1649291.271 1381707.36 681318.3441 3420029.371 1837877.838 930497.6647 1116475.194 1381450.066 1772483.671 1842140.471 1354330.887 356845.9467 1614223.241 1844624.703 1427414.691 815842.4356 1838600.566 1536227.809 1643002.543 3820822.101 2234607.626 3100639.875 1451568.076 2078837.189 1566103.106 2058001.746 1345357.468 1746570.318 1246786.191 1562117.736 1798191.188 1754602.501 2250359.016 80838.53524 791808.2895 1988018.144 936371.7832 684302.008 589991.0731 1381859.519 2885423.602 1748991.541 958341.1187 618867.0361 865441.9118 1508449.701 2709414.602 1463868.345 2132558.231 985718.4437 2127374.412 1986054.41 2016826.039 3078491.357 2391228.684 1807969.508 2331641.384 1145802.049 2108989.878 1942480.697 2308854.58 1467047.138 1693639.745 1043782.733 2029012.696 2254801.625 2308484.17 1814875.815 1551619.972 2024570.019 1361363.807 2241600.269 1730023.65 1255358.492 1017076.636 1482631.307 1466902.822 1731264.444 1068416.136 690010.174 804767.433 2071901.711 149.9498_28.9 - - - - - 149.9498 28.9 4 149.9827_24.7 3592562.26 2722840.605 861123.3633 1136307.895 3073884.272 1393999.917 4230006.502 4474605.046 2962083.541 2513995.476 1874250.71 3492260.621 3487376.666 5114710.363 2192469.838 2561252.5 3308688.788 4386108.84 2787899.304 2889296.007 2472809.939 3074929.502 1954754.938 2650062.388 1823958.225 4323421.815 838630.2905 3482891.095 3453020.704 3243816.435 5075562.489 3249491.231 3222565.668 3891048.916 5070276.479 2529722.218 3754456.283 3648393.875 2294977.276 2008365.508 4220494.394 3774544.647 1908711.139 3286821.104 4914041.017 2324249.385 3438495.61 921017.1765 3212488.311 2564058.849 2258920.835 4190279.553 5457415.033 0 3868842.651 4169041.096 4392546.867 1798520.79 5711317.234 3508128.419 4132592.388 2328103.284 1581613.911 0 0 0 3953249.865 1465999.806 691082.0032 0 1464782.368 885804.9165 0 0 0 2925655.015 2704619.396 2193813.292 3304519.647 3560441.111 951586.772 2560533.866 3246451.045 2863894.047 2692820.213 920545.4267 2746896.039 0 2732377.189 3014527.391 4144734.24 4133967.655 4222506.917 4264057.433 2123960.573 3065739.134 2354298.398 2181574.116 2572267.999 1172781.055 1009835.056 0 4255118.127 0 4810708.295 3232621.784 0 5188354.913 0 2920597.659 2744428.072 3231375.788 0 2021937.366 3219443.115 3455439.987 2868988.523 2353758.659 0 1898848.848 0 524345.3609 3059948.497 4116782.658 5001842.916 2301680.221 283507.4715 3294809.323 3441473.561 3612107.396 3934827.416 3237839.081 2923123.51 1430885.905 3428627.425 3420071.715 2695404.119 4875327.487 4748611.6 0 3099047.049 1689557.268 4557182.324 3113340.981 2217752.939 1828334.721 2900437.937 1162452.47 2182349.732 3056814.501 3968265.145 0 0 0 2726753.504 2043451.999 2183102.915 4240210.889 1980396.422 0 2453755.097 4187554.619 3579913.152 2885958.489 4221815.685 2339710.615 3685529.754 2115753.398 582447.8431 2357688.977 3150068.339 3536813.94 2808133.15 1364728.174 3101356.119 3122501.437 5295951.3 3123229.514 4266227.588 2678580.866 3424474.879 5290506.065 4302878.118 5646061.913 3107399.716 3898492.888 4054092.358 3271759.822 2630632.19 1731416.787 4852718.158 149.9827_24.7 - - - - - 149.9827 24.7 4 150.0011_290.4 1171513.582 1098793.717 1340997.024 2080340.534 1406754.759 1275264.593 1258742.501 1020427.506 836070.9199 714162.3643 768315.6109 1058072.156 932474.9054 3108799.285 2958095.292 2229552.742 2054474.686 1391457.078 937145.378 980431.8755 828191.1141 1070137.168 953806.0771 776754.3439 853054.0987 809626.4636 1177002.203 2994490.79 2577146.73 2203174.356 1525465.508 815974.5614 1173018.3 1007112.217 923995.9678 926677.0192 1047660.59 1155467.197 580539.672 817941.4905 1265755.801 2326828.294 2403278.746 1074944.843 1389537.382 440514.0576 833821.7157 742764.6509 1494378.413 849877.1151 1664523.283 1877688.771 514429.2797 1458291.773 2546539.907 2491900.222 2246426.415 1567367.431 663771.0915 1165620.658 1262682.95 900273.4451 995971.5369 1340068.84 842910.6549 973627.8129 1004335.031 852831.8234 897050.0627 1133303.866 956211.3095 837455.6187 994013.1467 882567.0844 755426.0097 1532078.985 2291181.296 1709977.917 2263919.178 1407729.861 1604741.014 1596477.787 1569630.154 1182078.266 1142783.011 910137.7718 775520.0741 906873.0821 700574.1392 940457.3371 745936.2732 1011371.396 1000603.604 2322720.31 3330224.304 1771650.789 1024697.417 1237057.573 776353.5928 748784.8736 1056169.38 1003967.252 1048812.204 999294.4777 376420.1229 1042538.173 748572.4155 683138.254 1825761.693 1865776.155 1908902.542 1910197.82 1495192.859 1478619.498 1615861.564 1469045.524 865784.7661 840290.7719 1186590.629 771378.4237 732247.6827 649633.7423 1077847.927 1072443.279 878234.0938 1097367.677 1505706.928 1911382.958 2071084.973 1690144.671 1551982.062 1049708.634 740941.5202 1562655.474 1159523.402 892750.6518 916340.0178 1135380.081 1003679.196 1163022.769 1663337.803 2179592.407 3287897.346 2892880.065 2877009.901 1222390.198 2005152.114 2863766.567 1058638.088 904251.5993 756658.1698 1191363.531 973751.5349 1161979.757 1095343.22 1616098.482 2650311.185 2433653.655 1868690.762 1082271.529 1171539.969 1071016.729 765683.7807 1015503.443 1244221.879 989828.2598 1152613.295 1270692.662 2010702.812 1875955.801 1428937.363 1721049.84 1014539.311 1111240.903 473308.6253 458546.1303 1087313.263 727026.8476 371990.8372 894490.4905 960604.1934 1090370.833 1855629.999 1564455.176 1691532.415 1413993.305 972900.8789 1264581.304 1454077.944 2633276.632 981959.6923 150.0011_290.4 C16285 Thiobenzamide SS-dioxide M-H2O-H Unique NA 150.0011 290.4 4 150.0084_212.6 0 0 0 0 859818.0913 136037.5162 1312728.71 0 0 0 0 994078.5193 0 114964.7901 1172223.193 0 1185439.752 0 300192.6855 107683.5095 560654.9924 0 0 870571.6372 48298.29313 44670.04191 0 561497.6154 0 44621.9823 0 0 0 617010.4577 480097.9373 0 292568.1695 0 108591.487 259359.1443 136668.4441 41931.47554 0 0 0 0 0 3122524.796 73090.56707 0 0 0 0 284547.0465 99184.60642 1965755.388 824449.5852 681933.9308 239726.5289 310012.9864 0 394617.9136 125652.8332 1013935.062 285672.701 281087.9382 445102.2095 0 534133.628 153009.7583 107003.7078 306560.9491 231784.0599 146006.5383 277777.3223 1632685.321 699274.607 209055.979 403230.4795 105246.6215 189148.0523 113155.9919 411593.0003 413075.8192 174273.375 115943.9502 420768.3935 0 221375.7426 371144.3612 245210.9729 522460.7923 0 201065.2161 698294.2856 1999469.658 164301.057 1478590.273 0 0 599431.6694 402106.0745 439880.9829 0 107743.6258 343551.1285 335327.0922 96086.05776 0 144977.6406 41439.34317 369308.443 114024.7341 626089.1263 0 1316108.88 407128.879 60748.8217 201920.6276 1222094.41 104082.3004 142151.507 43473.63727 0 147283.2361 0 654220.0946 90053.56466 499523.7758 352121.8277 0 204548.9567 662720.8708 1349727.252 300989.9109 473744.8629 335200.4538 189587.1369 107488.1736 117867.7039 368426.4805 1048274.763 270546.3548 1722354.24 538547.6649 0 0 0 0 384299.1953 0 258339.0698 231773.9337 0 104387.2628 0 114084.9815 1468539.3 230433.8879 441105.002 0 0 567959.654 0 0 425544.6117 0 52481.2386 54417.24794 0 1712506.473 0 0 940146.8702 572607.3786 90041.58703 166349.5604 1224249.149 82886.53737 501383.3481 671098.3079 275655.0294 0 706196.2087 0 0 0 0 1709934.041 98777.3467 0 150.0084_212.6 - - - - - 150.0084 212.6 4 150.0217_27.5 0 0 0 0 0 0 0 0 1542394.17 1729900.911 0 1336549.026 1240831.951 0 0 0 154434.2729 0 5223748.562 648672.2682 0 0 0 0 0 0 2211224.701 2606617.11 0 1793867.18 2878093.27 0 776249.025 1685555.821 0 169113.0704 0 1760643.709 1779139.492 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 898168.4836 0 0 0 0 0 0 0 0 0 0 1431698.93 1779473.64 0 0 0 0 0 0 0 0 0 2003226.919 0 0 3716687.167 0 1703685.982 0 2142903.703 0 1189610.161 0 1071987.581 1536780.44 0 0 0 0 0 0 0 0 0 0 0 0 2416931.147 0 0 0 0 0 0 707505.9367 0 0 0 0 790480.2331 0 0 1375131.049 0 0 0 0 0 0 0 0 0 0 0 0 1783253.47 1780152.591 0 0 2258595.103 1192059.115 849810.6097 0 0 0 0 0 0 0 0 0 0 0 0 1259551.222 0 0 1298592.244 0 1826219.359 0 0 0 0 0 1102769.027 0 0 0 0 3112632.577 0 0 4059284.883 0 0 0 0 0 1567511.815 0 0 971899.4191 978768.8474 0 0 0 2529090.082 0 0 0 0 0 0 0 150.0217_27.5 - - - - - 150.0217 27.5 4 150.0481_20.5 119633.3262 740027.5496 2034697.03 3570980.699 223526.5763 197357.3479 1157384.667 0 871610.8361 0 0 84367.87701 0 1223423.814 2304707.686 440230.2296 568786.3628 0 479071.6649 2851219.419 691179.4962 0 0 1743076.885 139522.5123 99472.18381 441221.8859 657564.8692 0 42370.76526 10977.71065 1199674.758 23705.53136 31367.42149 0 219807.1571 255323.6887 1101144.294 0 48653.93861 0 259104.2384 0 1286289.244 136767.4643 120099.4091 2944003.614 1399926.698 4268414.283 236863.7661 112173.0357 433578.0743 79171.54621 68851.78707 672139.3164 0 606226.4025 715167.2993 1848938.365 126041.7094 355600.0043 711399.4336 101464.6218 0 0 473184.0321 364929.7143 561585.68 395948.2217 779455.9381 0 494121.2528 85538.8731 75912.34799 112424.1528 158331.9962 2045236.511 4510707.275 1111074.699 135372.0849 295691.7172 81576.45827 744941.5347 194910.3514 897334.119 1305774.303 390917.0063 403141.4399 707077.4245 450596.3598 466911.4287 337295.5201 118160.803 139918.3692 1319553.799 831503.7277 233570.8489 349465.8937 178760.9834 155091.0128 528091.9217 2487769.031 503461.2983 134247.9471 345071.0028 229648.406 1930080.608 0 0 5338726.754 128008.4075 435932.316 279920.1327 723214.2094 387224.2199 0 1131129.989 202108.2972 0 20809.37546 1796911.196 26144.36124 1328109.12 473945.8754 125567.5757 110403.7559 1016189.635 187391.5276 163018.4024 337035.5964 421649.3559 552757.7377 127372.1536 321442.8452 243972.1337 0 247759.6914 0 1799331.121 764243.5289 157137.0605 95642.73421 2737575.01 195678.1602 184582.3933 182430.5332 1951720.332 522826.6815 372572.4841 529463.2221 701129.6458 563950.2971 95242.83265 253126.3709 117808.8578 786233.4488 210756.17 471815.5738 768814.4659 404269.1142 586682.5336 1706283.905 654046.6968 256193.239 622585.0861 260858.179 0 1035863.437 303106.2532 561482.1474 857264.2411 772603.3706 0 4321449.947 529594.2848 249426.5293 298668.2901 545489.8123 0 68427.24712 113547.2336 96478.69472 330012.5401 1081497.1 176320.9244 112187.4577 114771.4788 2581844.518 1511421.61 1559429.594 308494.1233 150.0481_20.5 C11259;C15486;C19174;C19222;C19223;C19390;C19393;C19394;C19465;C19466;C19467 Bicozamycin;Bicyclomycin;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 M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-2H Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 150.0481 20.5 4;4;4;4;4;4;4;4;4;4;4 150.0553_284.4 490152.6009 835546.6809 532733.2402 565794.3343 639095.3432 720454.3411 550100.2113 651556.7017 888445.8885 3635980.665 1996802.491 4050472.262 5625137.465 2780116.056 1437210.748 1031886.301 930866.9662 924481.8253 1837155.998 3202959.264 1587761.98 1259577.495 853661.1878 1152707.806 961906.4592 893501.5911 6359731.271 4047103.25 2487608.797 3401836.329 2930517.683 1475077.638 1322942.203 2536865.529 1069861.022 1889767.654 1629293.203 5539371.941 7533091.43 2779226.93 1974556.136 1911354.147 1497255.99 1382641.121 1617364.688 1391814.099 2097262.995 2594331.796 1101329.413 1084156.921 1431380.899 2238325.799 1861967.355 1770614.68 1425288.54 1518910.361 5877349.909 2378373.024 948840.7388 2317632.298 1708665.808 1973642.089 1061380.278 777669.9957 794140.4453 560588.4281 644007.2693 1369842.917 2052132.832 1191543.771 549562.8085 862102.5089 1000862.422 1007764.083 847305.7368 762791.906 664565.1062 918554.0597 1976541.553 1032299.593 891786.8362 1622754.521 1168162.625 4173095.291 2108675.596 8097517.129 3840564.394 4757931.997 2583936.334 3898206.881 4461902.33 2777462.504 2127126.062 1937637.37 2896621.46 3691824.372 1048511.462 722673.8313 1049916.406 1762709.197 817230.6094 787220.8777 1097625.152 6084874.53 2923511.785 1356368.737 756619.7267 711752.8125 1501260.314 1736339.576 3981279.784 1390964.027 1346643.936 1894224.541 1950284.514 3748132.927 2069073.363 1653806.039 3445314.532 1825144.766 1560647.878 1395216.484 1302251.118 798031.0912 2512055.068 1664348.673 1203511.523 1109972.576 1006677.268 930178.3352 1637016.109 2986544.263 7027299.623 2271590.596 895329.1873 2640174.553 6071544.266 6495879.793 3316908.256 1395766.394 1954859.438 1490424.715 1948653.307 1476965.807 484356.1711 589566.0955 2408685.527 2967056.938 1041532.472 610285.1417 4489872.921 2305858.111 1066587.292 3038102.472 1590375.526 2428086.25 1151898.226 956301.102 658429.8301 0 847523.4071 3073550.274 1974161.129 1214558.733 622819.9106 1651630.097 2980317.9 2275869.866 1493920.583 3100527.046 1569264.409 1432221.281 878515.6289 1107691.032 1021716.453 7993833.619 3934066.873 2184220.033 5837452.789 4576302.808 2877937.973 1664207.637 1062764.544 2973568.763 1888856.635 1942259.671 1243685.572 3135521.84 3215677.215 726405.484 2071679.378 150.0553_284.4 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 150.0553 284.4 3;3;3;3;3;3;3;3;3;3;3;3 150.0553_30.1 7785491.789 0 4086388.925 4495423.319 8516542.108 7623054.285 254066.3425 675264.371 47319533.01 210513264.5 18056428.67 155847435.9 168376906.9 26079320.43 436545.8316 0 2153397.758 0 58987123.06 110809507.7 9085933.64 4887502.417 3549707.66 13301880.66 6650768.377 6278717.92 253707260 64639241.52 19359738 73379397.55 61487339.39 1180644.522 6869494.111 64096569.51 0 29256721.5 17349526.45 222350810.3 218084810.2 240449.0714 1507249.46 17884072.48 407664.3956 1110078.188 6391446.366 6850685.071 4843092.383 4589683.769 331751.8348 730069.9647 7865164.4 8940048.518 10138585.02 11856104.16 755342.7531 19612561.1 200224437.6 0 0 31760392.35 8389790.799 11407408.53 0 4291971.13 11778477.25 0 0 134009121.5 109131745.7 0 3248938.749 17147114.1 13143361.18 13297301.22 1894618.993 0 0 34612555.23 119933864.9 389136.1631 2759105.476 95371201.78 18912153.02 221479717.7 28169383.61 264339974.5 13682289.19 174045944.5 0 121774927.8 151104336.4 7186826.547 11690577.01 12648828.54 6570653.568 7743405.806 0 77376.22472 4978059.399 4129481.213 9717255.283 9485190.746 46177399.45 289268886.4 0 0 15216554.28 0 45958577.8 51172158.44 144165441.3 0 0 65711974.73 25392172.95 150464236.3 0 19305236.11 94671436.05 0 10323385.23 10255116.82 27135142.68 0 75393191.28 2425272.547 1316396.474 403215.6097 0 0 74233486.87 74978287.65 246821683.1 0 0 86282613.53 203112336.1 127364125.7 29395733.58 0 9257696.547 7416832.572 4195699.376 3818501.388 0 680239.3337 9017566.019 8461118.764 12767151.4 12847948.42 224693705.5 908525.3176 0 140788574.7 5006841.572 91916483.77 0 3191714.957 2699472.146 0 18929810.83 121662893.1 19609075.73 4642943.046 780100.6159 60495451.81 91073212.32 12013962.43 12699292.05 130699936.4 343789.2313 36669018.56 0 4038580.32 12682653.39 277213707.1 7747092.458 17866923.08 135388563.6 116142813.5 18479642.41 1785988.923 1486787.284 143879339.1 16409586.46 11009464.71 12054151.09 7195009.862 7506583.983 272598.4409 13496801.66 150.0553_30.1 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 150.0553 30.1 3;3;3;3;3;3;3;3;3;3;3;3 150.0585_20.5 351826.646 449053.1207 624530.1516 1626045.656 1920941.185 1951802.82 153821.4352 238285.9989 352682.3015 472679.0872 517032.7956 321206.5764 240555.4363 488820.6586 200828.7875 470572.4523 282481.0502 170817.5316 275783.1573 206659.8133 516223.3051 738765.1591 553064.3541 337889.3155 1836617.566 1591553.373 209521.7654 365603.2465 452351.7567 380018.0557 331413.015 334370.5947 417237.8468 291406.5493 433199.4686 401082.7085 395771.2752 428577.7793 235499.7011 368258.3979 367055.6563 650763.7854 573261.8571 546166.1613 1700991.17 1753486.136 0 777638.8846 0 402837.6367 1803749.059 1710674.464 576390.2447 587680.0754 383129.0541 189810.624 290409.6042 181590.9091 319160.7187 240830.4855 109886.7925 328138.8562 917018.2969 432432.3827 367373.5708 215516.3397 103113.6746 456705.8113 195592.4586 237900.8665 259418.9963 449724.55 499383.6738 398475.0802 311981.7211 635212.2333 282213.3055 183855.77 274675.9109 347900.7756 251090.0061 271997.6902 613776.7105 588995.2818 430448.8407 272490.4047 388361.26 280108.4549 451946.4813 0 397818.7779 659583.8797 2152012.073 2178666.793 1410966.113 1396020.113 391819.043 68774.60807 283295.7876 303533.4352 306462.7131 200285.4825 476509.7059 0 511021.5564 373544.2766 219195.1006 441234.027 688204.3818 370595.5435 641279.2615 255564.5007 1271419.128 582092.2838 65557.30848 271871.35 183741.7871 493271.638 521095.9716 398154.2712 276431.482 170761.7786 557319.0347 238715.4431 499766.2946 845240.9145 341622.5067 801694.2337 1198478.163 688924.2246 1277811.434 365963.5118 521952.0008 205515.5504 1594807.856 309629.26 299643.2391 584318.2136 991714.9599 1159241.234 2181528.769 2095394.634 237881.4067 173676.6766 166171.195 0 0 0 74219.18722 5472.741483 554915.7649 0 0 0 604006.3755 670287.9266 453789.1796 642875.0523 121597.2685 307306.1555 1259667.309 1324204.282 1254884.322 961276.2696 676038.0551 976766.053 312229.2249 0 0 1036073.945 885174.4253 599657.5953 74954.23601 695552.5149 1264008.335 1076814.877 1043144.267 300325.7766 0 834806.0084 1013428.55 706199.8671 436310.319 910710.9093 959915.7574 1064483.426 1042282.057 0 393572.2978 0 492664.0593 150.0585_20.5 - - - - - 150.0585 20.5 4 150.0889_27.6 0 0 0 0 0 0 0 0 3769851.188 1889502.365 0 1389725.35 1524970.8 0 0 0 0 0 2291960.759 779226.3661 0 0 0 0 0 0 2295256.421 2614659.426 0 1753759.546 1738570.823 0 0 294696.7279 0 0 0 1938645.448 1937631.739 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 979905.9551 0 0 0 0 0 0 0 0 0 0 1697112.921 0 0 0 0 0 0 0 0 0 0 1111980.912 0 0 1723684.174 0 1532514.343 0 1924609.078 0 1272747.467 0 1725472.852 1018070.409 0 0 0 0 0 0 0 0 0 0 0 0 2112468.556 0 0 0 0 0 0 1567173.925 0 0 0 0 995521.3931 0 0 993880.3625 0 0 0 0 0 0 0 0 0 0 0 5109007.167 2537754.165 1538903.402 0 0 1936219.626 1207559.988 800825.9332 0 0 0 0 0 0 0 0 0 0 0 0 1566156.659 0 0 925001.9003 0 2712177.064 0 0 0 0 0 1869316.531 0 0 0 0 0 0 0 1222732.688 0 0 0 0 0 2329282.842 0 0 1398535.808 1534874.927 0 0 0 759094.3297 0 0 0 0 0 0 0 150.0889_27.6 C02722 N-Methylhexanamide M+Na-2H Unique NA 150.0889 27.6 4 150.852_30 2217626.37 694326.7355 1260052.498 869181.7482 3131193.956 2258280.436 1250238.087 402416.5947 2446855.24 1487873.052 1460295.315 2796362.223 2853427.804 1105345.945 1171355.101 2985187.112 1099472.6 1869283.565 2139542.034 1896432.237 3488799.634 3419542.348 1114766.979 2405447.674 3847320.217 3543083.731 2347447.451 2982394.272 2722231.391 2188426.19 1335913.106 2064953.749 3321440.679 3378066.111 3355838.297 2909540.63 3395313.315 3314215.794 1210397.81 2235985.032 3804486.762 3062890.237 2627923.712 2297964.714 3281742.072 4325760.684 804102.6366 699056.1782 827990.743 1694114.404 3036970.037 2731035.463 1713601.295 1555792.96 1918213.303 1681072.611 2436494.827 1501223.153 2311724.326 1572846.713 1430795.864 1348950.327 2511937.467 3397449.649 2473458.615 1006523.502 1511500.173 2783869.117 2718227.833 3135418.89 1725390.167 1335060.64 1468061.931 1277423.093 2402551.992 3605236.731 1485571.166 1611208.139 1357963.189 2482691.191 1713646.705 2537941.699 3538560.177 3691565.076 2654701.583 4372913.853 2755502.615 2490560.99 2370712.724 1380574.468 1124452.136 1349171.417 3847585.884 3419887.083 2335230.057 1544809.552 1223878.923 1703736.231 1082566.106 1117163.329 1031795.917 1024739.115 2910743.652 1056727.276 3675147.302 915536.7304 2738214.284 1684312.889 3689587.248 3020274.719 3795966.911 1575320.152 2994885.612 1741813.539 981090.2601 1748748.632 929965.9767 1048440.675 936885.3543 2913369.097 898233.2708 1032077.788 3315114.636 1810049.356 3964695.203 3961962.092 1887837.351 3580054.51 2992579.821 4461786.983 1647677.369 1760254.178 3938510.638 3130159.879 2990831.419 2591438.482 2078240.608 1723779.154 3288090.143 3315482.439 4039839.697 2992788.131 733464.8803 774753.777 1376076.583 2906098.669 520710.6725 1009241.735 603861.817 583512.3713 3410857.523 829155.5687 497655.3919 1038689.001 3155622.224 1497109.401 3478265.878 2778750.159 1989234.839 2831434.194 3935821.457 2579148.777 4132115.134 2476656.001 2902137.536 2275386.845 2549554.052 547357.5777 968080.8722 1524865.864 2244773.307 2865123.076 1147659.695 3031625.072 3128805.86 3648986.46 3505210.109 2123040.986 3928535.432 2770907.638 2734178.129 3433244.251 2926204.411 1778330.271 2980289.142 2739670.919 2796512.013 585061.5581 970039.4402 0 3417958.965 150.852_30 - - - - - 150.852 30 4 150.8858_27 158405643.6 71347470.85 88171147.75 90494842.11 134079133.1 131163102 209675714.5 202135552.4 144866824.3 251860110 225109567.9 197516708.3 188180020.7 228851413.9 199756958.9 266240826.6 239255152 226828964.1 208570728.4 222693970 178698567.9 309874081.8 181045049.9 174867365.9 184994223.5 225244889.9 231068355.2 224322216 197875480.1 165088444.4 183186094.2 182798770.5 174769711.6 203308696.6 234769640.2 146408954.8 190878842.9 156697484.5 241475923.1 158957304.3 184733591.9 248048419.2 251090375.5 206376957.6 204338859.7 201550568.7 93355277.64 82821392.11 87237525.76 55032324.6 79248624.37 75723161.04 157742778.7 137881846.1 183588343.1 199655165.3 212778229 242144932.4 251258739.9 220960380.4 208871357.9 213845334.1 160172811.1 194686607.1 189386540.2 214916950.6 238991065.4 175608881.7 223585746.3 229203759.5 216457263.1 231876417.6 187802647.1 161553218.1 245380464.6 203861688 236301504.1 175826378.9 208714484.2 195821639.2 232147147.6 222313532 205896716.5 200489485.7 199625029.7 204565344.5 254848548.1 242690729.3 241361353.4 236342892.3 227512860.6 209508658.3 183291962.7 139001906 72241454.09 69806911.95 54984459.12 66225213.83 60535005.85 68077920.69 175120229.6 150031977.9 181518068.8 221208368.7 216739608.1 201921218.6 232833503 237357331.3 237376985.8 117554931.3 206200680.9 196072966.6 163831399.4 229177975.4 215979770.3 239698048.5 212914461.5 243795922.6 233098703.8 196656568.1 198877146.6 189615603.8 211509697.2 215557068.4 240250570.1 215235115.1 232420135 234377315.7 239668734.9 196722787.1 227383001.4 215035755.4 214010796.6 242891863.3 212861477 178422623 229137845.2 248478526.2 189383597.6 191927143.1 142326508.7 195227948 63867550.34 56437736.67 50360357.55 73788479.61 83685599.15 91378796.41 219896319.6 184019339.4 189671064.7 207738457.4 197752546.4 214840879.2 248304420.8 236857117.4 208286622 167525972.1 227233219.5 230058796.5 179364636.6 242118780.9 154047763.1 149652231.1 130819604.5 238529334.6 227349128.3 204922359.5 184896238.1 221848680.3 232063773.3 179151509.1 203083025.6 197301281.1 166996724.5 211028384.9 269607637.2 228925107.7 143494061.4 262588052.7 142243607.1 250679517.5 234327032.6 159503719 192196081.8 179130678.1 179120517.1 80097817.48 79417839.71 69403194.5 213541502.2 150.8858_27 - - - - - 150.8858 27 4 150.8888_19.3 129305.3759 0 0 0 124769.0637 437870.729 163237.0997 100129.2486 99523.03379 133224.1728 146734.8391 522359.74 217260.883 123049.5478 170665.0195 78852.36673 254785.4096 105385.4946 0 94012.1719 0 109169.8314 0 0 0 0 0 0 184124.3334 0 0 0 0 0 105958.2374 90096.37882 0 0 0 0 0 0 0 0 120013.4671 0 0 0 0 0 156370.127 0 0 0 0 0 0 0 0 0 0 0 0 209361.5766 344948.5692 107913.6084 90353.11244 0 0 184252.1401 0 78107.30173 201709.9481 123200.6293 382045.7257 100846.2684 0 0 0 239933.2991 216421.7474 0 187140.4781 247629.8405 0 0 188658.6584 100502.9909 282390.4754 176106.4704 0 0 126756.1232 67340.24077 0 0 0 300486.0074 113787.6453 0 399670.2673 152803.0257 158773.7338 85762.35443 0 0 185295.5714 259264.3177 211767.9895 343007.4319 0 0 0 0 0 0 0 0 74075.17446 232803.7054 158117.0025 0 91208.94051 75169.81801 0 0 81596.83351 140961.8213 0 94713.61192 0 0 0 0 0 0 0 190211.1716 43610.47852 115842.1268 0 215855.8119 16986.50708 274194.7944 63874.97454 136520.8837 113930.6282 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240664.8769 144052.2118 132039.7824 0 0 0 138518.2094 0 96158.42942 0 0 266040.9475 0 0 0 0 0 0 107211.9707 0 0 0 152612.3729 0 0 0 0 0 244708.7948 150.8888_19.3 C06790 Trichloroethene;Trichloroethylene;TCE M+Na-2H Multiple InChIKey=XSTXAVWGXDQKEL-UHFFFAOYSA-N 150.8888 19.3 4 150.8888_83.7 217836.8883 0 0 0 255493.2238 453732.1572 182337.146 266544.125 395088.3783 387378.468 173013.3672 232814.1244 254235.5091 207750.4337 225737.8401 194066.9747 304532.9205 317276.5209 0 146959.4497 0 403216.285 0 0 0 0 0 0 284579.0682 0 0 0 0 0 300082.4881 305357.2899 0 0 0 0 0 0 0 0 213601.4894 0 0 0 0 0 648754.0474 0 0 0 0 0 0 0 0 0 0 0 0 262327.7442 174930.6418 224138.9052 251495.1789 0 0 185069.2294 0 232798.7397 257699.0333 239987.5522 270872.6012 249864.1094 0 0 0 279842.8258 275046.8299 0 257833.256 268512.3534 0 0 232227.3061 302442.9099 308653.3438 331104.5657 0 0 291759.5359 237613.4873 0 0 0 308500.2028 219696.8905 0 260929.6502 343425.9493 280082.954 190602.2987 0 0 117345.585 184416.1384 98664.17412 395320.5827 0 0 0 0 0 0 0 0 223394.613 280763.8849 247829.1907 0 230564.2141 278948.2582 0 0 205470.6102 272357.807 0 202089.749 0 0 0 0 0 0 0 325417.5383 253130.1031 283035.5426 0 101320.4841 128390.0337 104365.4119 203809.071 337172.4646 492527.3997 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393496.3271 340032.1081 212494.0272 0 0 0 214019.8441 0 191778.2844 0 0 177962.5684 0 0 0 0 0 0 172621.3672 0 0 0 185456.7543 0 0 0 0 0 294458.0128 150.8888_83.7 C06790 Trichloroethene;Trichloroethylene;TCE M+Na-2H Multiple InChIKey=XSTXAVWGXDQKEL-UHFFFAOYSA-N 150.8888 83.7 4 150.9198_30.3 2541905.011 392463.6483 862492.0476 699993.6374 3394556.028 3554997.481 1080401.904 2410811.386 2325217.593 1643804.721 1595775.75 2541506.26 1813223.656 1592289.306 1984346.841 2646551.013 1274856.129 1363459.971 3103196.1 2523817.632 2906182.641 3760836.445 2505040.487 3033547.862 3336524.558 2958384.211 1418993.601 2599589.493 2099997.187 3023743.986 3130502.92 387966.3304 2136610.122 1344489.921 2104558.004 1924965.934 3255709.766 2799442.064 1114870.607 2823985.61 1812653.366 2621645.731 2249277.805 2666861.772 3984372.162 3217790.431 363690.4744 1303654.582 765960.7193 1411982.975 4796871.77 3084575.596 1645050.088 1328739.681 1838716.178 1569532.705 2386825.898 2370954.935 1253583.34 1310315.27 2107260.979 1231079.971 3076116.809 2954225.702 2197073.185 1189818.952 1902358.144 2845188.151 3335196.051 2849452.196 1559572.061 2595802.297 1376233.053 1068279.344 1439358.768 1965363.511 1325796.971 2035200.066 1899495.527 1034691.947 1414425.204 1997365.223 1920660.962 4224401.176 1355457.296 3391660.311 2420666.856 1300347.571 2231523.766 2115476.58 1275031.8 2519397.245 3819189.885 3613111.792 1906264.466 3101984.521 1314978.538 1784933.307 1435316.603 2373351.77 1394926.807 1012602.017 2189131.006 1059964.724 2109032.883 1599805.74 1863043.205 1624253.594 992900.7589 3051322.677 1539693.428 1529466.533 2183919.165 2602976.473 1698976.494 1618505.445 1587207.37 2642234.132 2444609.928 1699871.757 1478181.735 938891.9069 2070506.498 2393240.402 3513313.143 2365664.593 1648769.778 3237740.905 1139909.486 3924505.01 3645733.452 1637644.886 3859629.703 1021946.707 2523220.906 2752994.415 3228918.554 937319.1225 3670382.649 880708.9051 2528541.771 2631528.933 4243968.531 4637010.667 2838194.142 918509.6779 1863519.947 557180.1222 627643.7085 610782.3069 3190164.397 863640.6417 620832.488 609492.6434 3080843.21 1988057.283 3023799.195 2232896.926 1780406.13 2571675.829 4063526.422 3918462.086 2180831.855 2493582.401 1826402.156 1099620.509 1187027.516 597309.9725 537037.0963 3036759.565 3347727.637 3225145.519 1527703.126 3106008.541 3489881.784 2193882.428 3423757.186 3184172.32 2986226.556 2696595.919 2687029.841 2816312.776 3019159.471 2852467.935 3961273.482 2270759.679 3035280.439 1267349.906 1026259.098 0 2510168.317 150.9198_30.3 - - - - - 150.9198 30.3 4 150.9462_34.7 0 1072638.4 613550.4115 647140.0847 7292003.975 7667791.765 3112961.967 4722167.761 6350699.461 10125484.21 7452818.404 6089260.34 5564559.793 7576264.904 3695603.81 6767948.109 4554766.031 3213674.296 4688813.065 4433898.529 5797175.058 9478456.451 3803644.248 3832922.995 8311095.764 8406673.379 4430135.061 4337279.128 7138986.787 7017080.511 6776580.641 5633938.284 7299071.637 5151966.321 6340003.896 7154802.827 6031161.297 7034641.077 4364883.184 4649487.267 4827210.734 8156044.299 8123643.478 7113515.052 9140704.55 8570977.957 634087.6279 950184.3912 620046.7885 566699.0044 1464687.762 749556.4149 3443430.16 3869679.832 8148692.878 3342430.614 5399353.137 5932233.826 5496298.45 5086314.102 2751314.989 4232346.002 7758672.333 6161880.302 6086380.841 4546412.421 4634184.659 5314131.812 4901781.609 5960158.794 4610526.633 6040422.937 3065978.589 3353263.883 5443419.527 7812258.514 5303747.891 4262691.598 6541220.729 7637620.71 3923306.428 5132920.237 8637417.84 11434219.34 5227748.032 8883342.935 7115582.862 7107926.933 5603736.697 10079627.34 5165225.415 5977642.942 8535834.408 8717760.153 974448.3124 655767.7034 931576.8155 888191.1178 1075251.167 928280.9856 2733701.685 2632901.708 9016030.216 3283856.521 7197330.123 5831371.212 5934817.014 5955225.091 5876312.453 5127327.944 5714681.03 3599923.429 11509123.14 5391708.005 4284722.062 4434147.051 4838622.031 5290354.735 6502885.252 6014564.099 2307819.511 2452273.87 5734721.284 5342609.782 5545633.532 8021251.945 6646370.307 6495521.177 11811546.99 7594351.239 10150655.88 6307580.919 7834460.915 5462358.333 8072906.204 5945617.681 4793385.423 5508464.749 6469716.754 7287739.551 7379676.429 6337787.424 888782.199 982390.3988 768449.5006 1374469.144 1570033.735 1467334.766 2492308.947 2403027.932 7130430.598 2956973.08 3372907.764 3418800.057 5907858.379 8614568.234 5844109.337 6673496.423 4812727.684 7187236.362 9037082.202 9160722.606 9710256.325 7885422.768 6926056.226 7073394.334 4514924.82 2377896.142 2357822.579 7935405.978 7056887.437 6673327.045 3457151.23 7462010.216 8551626.245 8974888.882 6836143.618 5680765.473 6339612.414 5993519.511 9004901.31 6597015.757 5305972.896 4024114.454 6152774.282 5970058.389 6001905.39 1772745.041 1764438.529 1360014.244 1722025.022 150.9462_34.7 - - - - - 150.9462 34.7 4 151.006_23.5 886361.4743 786629.389 650064.0272 815459.367 465396.8125 365246.2704 0 1265363.789 1236083.25 0 0 0 2632406.99 0 0 0 0 0 0 0 0 0 558422.6275 0 337423.2822 299437.9968 0 0 0 2867042.826 0 0 804488.0326 0 0 2833981.611 0 0 0 0 0 0 36628.68415 0 241500.8445 304140.9369 814357.7859 683214.5084 1009088.948 1064846.14 798446.68 710211.91 128882.3776 137011.3913 735051.3352 0 724001.0876 453974.8096 0 655742.7124 0 0 146155.1912 415872.2672 0 40703.41094 268135.2776 77540.74725 4672749.62 514064.652 0 150501.4949 120894.3616 126662.5575 93422.4498 416333.7864 0 0 0 0 0 173840.3869 0 120041.6234 0 775961.3205 122817.8879 533142.6333 68729.9799 0 55882.50807 334338.661 267280.5536 229698.1139 608123.2226 542464.3684 1032562.036 719170.6653 652652.7508 690835.6064 248939.2172 256829.8611 220219.0613 258577.9799 211608.6574 208702.2503 195563.3403 243907.0225 179954.0755 5055074.545 632039.1799 407593.9657 236591.6131 0 0 184410.9053 210254.6277 662233.7816 214349.8182 401460.8237 212174.5089 419467.9852 0 166850.4824 626218.807 233214.7491 249922.8761 335132.3952 995065.0984 422921.217 0 0 196670.6734 215942.3344 243579.1362 189389.799 1417588.046 0 339208.0376 217607.83 312850.9829 340261.027 567603.7865 624059.1361 737054.8043 917407.6142 875881.3517 975290.586 86748.93625 0 0 0 60075.02631 0 0 0 2162283.102 2690791.098 107256.4866 16898.52853 145290.5928 40570.30225 0 0 0 0 0 0 0 0 0 0 1693320.999 0 0 2746470.389 0 0 0 0 111585.6234 0 1078405.979 1398677.771 0 200791.588 311930.2954 846801.5044 1090230.12 1155241.169 1614057.32 151.006_23.5 - - - - - 151.006 23.5 4 151.0254_29.4 2006543.433 7881840.789 1024889.846 2011256.715 3477313.38 3521154.662 2706767.435 3102625.446 3307439.299 2226651.89 3364547.817 3436479.107 5327651.333 902277.9154 2866167.821 1965396.389 6473359.72 2968400.819 4444794.119 1912331.011 3061816.743 5158145.324 2172523.623 3541799.688 3990401.385 3931847.931 2804459.89 3257395.202 1520793.236 4398543.72 2650301.407 2262020.384 7897440.733 2817538.928 3708797.873 4406905.016 6019974.278 3013283.585 2780185.581 2105294.912 2217415.308 5217997.138 2391150.576 2198039.208 3967091.852 3529652.425 1410446.602 1422778.198 8944993.454 9088877.297 3132670.728 2594983.836 2930286.102 2167775.592 1982779.471 2958883.777 4271870.217 4134218.874 2742662.768 2398431.151 3206995.328 3025505.231 5848606.836 3690128.096 3388868.961 3874053.27 2469756.436 3244919.535 4676035.402 3820759.279 2584085.919 4314050.553 2567671.74 0 6281176.822 2009707.663 1481775.092 1912292.43 3716161.62 4477671.252 1464884.076 2605133.123 4629873.312 5248640.547 2326479.671 5138414.517 3703603.44 3849550.196 3566873.687 3657542.766 2432457.317 4049542.893 3663207.279 3808340.13 1834877.056 1681442.891 8172490.082 7786761.69 1979448.542 2566955.479 2093954.027 1823024.384 3133946.712 1776303.228 6517130.449 2831917.07 4287754.57 3246537.458 3764255.371 3875414.193 7286559.994 1401004.898 2924101.044 3848349.937 2567962.921 4531470.44 4365393.528 2938935.784 2932145.826 2682403.047 576180.5992 3236561.072 3141266.219 4328071.772 4008225.825 4275174.892 2305143.77 3076683.779 4853853.442 5563025.838 4193386.515 3725194.573 5575828.826 3873250.317 4456497.673 3106558.472 1862052.151 2405303.126 2964578.657 2422207.744 3147273.275 1909226.954 3874459.811 1707226.477 7581505.913 7851095.821 2105124.042 2521730.221 672901.2975 2999997.987 2049684.148 2671857.534 3083408.792 3070162.051 3370495.495 3948573.867 1821583.17 2935520.049 4646854.344 4447285.568 3445808.468 2595805.516 2839198.882 2815960.693 2347823.543 8819384.506 2458770.606 1607164.247 2084514.226 4148346.778 4401487.553 3153335.742 2533900.219 3846863.709 3770585.79 5683525.602 1717241.34 3019680.782 2670089.565 3264877.404 3628679.319 3515203.807 3522991.313 3079642.006 3683310.913 3451255.171 3487154.407 2834004.793 2271727.005 9011341.55 2387048.974 151.0254_29.4 C00385;C00385 Xanthine;Alloxanthine;Oxipurinol;Oxypurinol M-H;M-H Multiple InChIKey=LRFVTYWOQMYALW-UHFFFAOYSA-N;InChIKey=LRFVTYWOQMYALW-UHFFFAOYSA-N 151.0254 29.4 1;1 151.0279_21.4 0 0 0 0 670455.1918 661843.6512 8523.122229 29081.8806 261749.2007 120887.1862 127652.7761 852696.7118 8884.526234 134915.6098 15401.66133 135654.4579 42360.09431 2350.014342 39594.84407 31580.12964 128163.0525 205238.1792 130475.1693 52728.36251 581722.5722 572883.1281 22177.94464 68319.02718 103734.2805 67985.5263 56429.62072 56236.47092 69739.24634 3041578.579 103378.3902 71747.26914 74522.87863 81796.73991 29766.92749 71623.29236 72386.53485 176710.8217 150632.9246 141013.8638 545570.4758 536127.5221 0 0 0 0 135140.9366 138886.3256 51214.54729 48741.64296 2703745.751 0 414863.1292 0 772379.1012 382557.9083 0 237956.5586 86079.20711 51766.09915 67859.83766 40205.21468 0 44269.93059 0 0 19421.58304 0 33189.80982 27685.92375 28554.95839 54039.54825 0 0 47303.89139 0 0 316473.5407 0 0 38276.05992 0 27641.66341 1151204.438 33164.84245 70682.28514 36703.68316 43727.74149 128365.1334 130206.9024 110410.1911 111098.496 0 0 0 56384.32791 79298.40858 68447.55437 82880.20691 159647.7046 422121.5267 81856.95275 66616.32454 82038.98571 100731.7001 0 206589.5916 1635601.774 136975.3354 3040464.341 61069.08795 80424.12441 173875.9788 88738.50732 88364.63123 78065.5985 226869.6444 329448.0812 90647.1284 65425.48015 84447.10743 104298.7832 75341.64414 107502.8904 125677.0289 876835.3757 138450.6744 367111.8733 141001.861 311578.0577 143712.7351 70690.26589 67984.02432 97701.72329 118695.7377 127016.6607 191097.4418 190609.9314 0 0 0 0 0 0 0 0 105724.9704 603214.7272 1259028.968 0 92235.81144 140053.8362 53816.23561 176182.7841 0 0 270321.7355 337994.132 302346.3941 176954.2479 154707.4047 119069.0026 0 0 0 201473.8963 0 84666.30037 1290095.026 105515.3428 272126.9098 284393.0992 261988.3988 0 313771.9511 217546.483 250148.2543 107536.9343 63036.45854 176613.0725 214615.0903 229307.6989 254725.2667 0 0 0 75874.66844 151.0279_21.4 C16622;C18575;C19283;C19484 NN-Diacetylhydrazine;Diacetylhydrazine;Quinoxaline;N-Nitrosomorpholine;3-(N-Nitrosomethylamino)propionaldehyde;3-(Methylnitrosoamino)-propanal M+Cl;M+Na-2H;M+Cl;M+Cl Multiple InChIKey=ZLHNYIHIHQEHJQ-UHFFFAOYSA-N;NA;NA;NA 151.0279 21.4 4;4;4;4 151.0393_290.2 1019841.383 1075653.011 1047551.254 1712246.487 1246390.485 1120724.913 843537.9576 1041546.97 508331.4552 885733.1208 1030272.826 1123107.003 1050783.013 2319863.282 1520012.723 998141.6023 1485357.46 790136.5774 647243.3771 1013749.142 927953.2487 701172.7883 999914.0912 915270.0544 772212.2617 1113158.598 1457444.098 1967786.204 1677214.141 435899.4778 1211649.297 701312.1258 794460.3936 1011805.094 740237.7931 990860.0577 737076.574 915224.7697 792320.6924 1010677.912 1674049.148 1644420.194 1286215.46 1053396.752 1250386.568 758422.4956 1459055.768 1330114.314 1006143.057 847628.5537 1096680.608 1754730.815 1224863.952 1298895.518 1821254.372 1964634.577 1552679.917 1198651.094 1054401.77 717433.7394 1012801.897 976374.4789 761749.8315 762969.892 608316.5713 513116.7589 699558.6178 924989.0548 908066.1319 819977.1915 824081.7801 738508.1626 783558.0099 1057451.026 895360.2422 1438556.096 1745882.064 1477629.187 1531172.904 1109253.999 1309116.882 824813.7448 998757.7724 958758.2665 866065.8987 946544.0537 1030746.133 892095.7657 931970.2933 930428.6553 911791.1302 943839.2938 889679.6377 1924596.754 1437052.776 1907667.743 839785.3588 1003024.114 1404540.06 738466.0712 882875.0615 888834.1094 897192.4438 873961.8125 901532.6564 1061906.284 932611.1589 1073439.619 1549296.282 2065719.65 1502319.091 1610042.499 1273944.911 906525.067 834451.0114 1172649.478 875998.2 782591.4453 727317.8604 741200.9299 647689.6049 1164141.028 1009413.831 802444.129 966616.1714 1065221.198 1561886.615 1415947.328 1509551.928 1292833.872 1073286.954 992319.3247 1271873.546 1105216.775 995997.8663 1032242.213 831629.4359 1187236.848 1161441.877 1103301.9 1701608.161 1557733.681 1882473.553 1099135.121 1216431.992 1207090.01 969672.3782 951110.3308 951473.569 993898.978 800233.4382 897584.9989 676930.1501 660471.3636 966363.2884 1480568.426 1511646.112 1301682.585 1187925.386 972199.1349 940938.9842 881301.5688 1037204.893 961191.9681 885082.2251 952135.7255 776775.292 665573.6247 1455844.532 1441060.771 1563699.533 753134.0033 1102135.159 782803.7597 954058.8907 616091.9836 1129107.88 1064955.208 1291872.107 694174.9936 762828.367 1096312.177 1190313.009 1554979.785 929421.9975 1153698.396 1195713.511 1709407.137 1896524.91 1333415.318 2423902.765 151.0393_290.2 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 151.0393 290.2 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 151.0607_24.7 9849672.313 6109467.279 7594511.063 5174574.167 42213612.88 39375973.24 9523172.412 12341981.67 13835437.47 28413341.78 15135458.63 22661469.27 27149467.79 15475031.08 8308286.878 13340248.86 12076003.79 7213884.879 12928499.16 14078202.86 14595409.67 19309993.76 14804008.38 14742919.1 35937923.25 29589766.81 29277222.18 17835652.59 13047751.88 20817736.96 18814295.7 13397016.75 13390689.24 15469771.34 11559310.05 17076987.64 14932312.22 30380052.4 22895631.06 13945766.55 9542528.939 18600678.92 14202159.18 14134826.33 31912839.31 34433578.82 7399559.197 7184319.954 6580758.556 12435560.68 39015306.79 38807679.47 18120342.59 19207689.6 11011200.99 7528579.706 17215467.54 3923664.826 12857530.61 15222997.89 6910949.23 8501916.157 21200209.82 11494774.45 12683460.39 10766400.27 6337973.756 19932379.69 18838358.49 13649331.04 7473721.66 17047433.39 13245437.35 11140522.79 19685354.83 13340487.01 12099268.31 6893811.754 14986948.7 11304959.96 11622067.72 13023374.68 16738328.06 33203107.29 7639979.799 31434330.22 14836714.74 18811524.75 15134623.83 28839002.94 13450890.05 15419697.64 33474689.07 34581318.33 24581829.33 28998714.02 11505647.93 4135512.659 11994240.24 9372593.004 19202876.99 14416769.79 17746619.86 34344455.36 12601817.93 6734990.031 11512900.63 10849010.65 11749660.4 24314759.17 27141035.5 7175562.018 25969457.17 19767048.39 5600545.345 25260663.86 10155437.75 16441042.39 18702741.51 10736403.35 14070352.68 11224434.84 13312269.93 9189701.594 21077704.6 14732518.24 9222786.344 16268083.99 21836258.86 13513966.32 23903434.1 22219332.34 39698510.87 6359238.713 26210716.25 20176017.8 27806141.43 26501987.63 15184567.29 16501284.13 34552035.85 34698491.06 9161335.836 8929725.317 6413981.038 7904965.759 6283326.512 6133480.771 17018083.7 8070636.45 29332094.75 5636660.684 4378917.684 11998817.23 16331802.75 20975723.71 17091086.3 14838334.57 9755323.691 17277392.12 22668007.56 30487241.73 25017622.39 19130988.76 14333124.06 24908657.67 15447960.72 6032666.386 6729283.489 30480504.82 17238894.97 15973581.63 9256206.636 15122081.87 20730475.18 41005989.35 23801928.9 10234751.81 35496092.23 25665236.84 19592244.85 21503179.6 16370879.1 27047952.6 26526969.29 27026697.46 24246353.22 5067946.264 5992654.358 8646075.655 14282123.12 151.0607_24.7 NA;NA;NA;NA;NA;NA;NA;NA;NA Ribitol;Adonitol;Xylitol;L-Arabitol;L-Arabinol;L-Arabinitol;L-Lyxitol;D-Apiitol;3-(Hydroxymethyl)erythritol;D-Arabitol;D-Arabinitol;D-Arabinol;D-Lyxitol;Propane-1-thiol;Propanethiol;Propyl mercaptan;Nopaline;D-Nopaline;N2-(D-13-Dicarboxypropyl)-L-arginine;N-(1S)-4-Carbamimidamido-1-carboxybutyl-D-glutamic acid;Propane-2-thiol;Isopropyl mercaptan;2-Propanethiol;N-Isopropylammelide M-H;M-H;M-H;M-H;M-H;2M-H;M-2H;2M-H;M-H2O-H Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA 151.0607 24.7 3;3;3;3;3;4;4;4;4 151.0958_19.8 36264.18052 0 0 0 422327.4656 430291.1675 20027.41204 36176.21049 374865.6417 98614.56399 94838.78127 32297.97104 313968.9682 104813.8265 30296.91537 100489.0184 51633.32098 145195.6378 58417.51065 45463.24189 106310.3667 148769.4464 104151.8468 65430.96826 400714.7627 356027.4589 165083.7923 71736.67656 88069.49822 63468.33387 64730.56728 60421.92555 72115.01066 61234.86097 89588.92324 58873.94701 67572.27208 79297.05999 38212.95805 72235.5233 71296.19657 132338.1571 129687.299 108823.0762 356048.874 392403.5898 0 0 0 0 159842.4396 195082.0902 28325.42316 241725.1219 13832.24059 0 14353.39035 894710.424 0 909438.4693 0 0 76606.86578 0 223133.6094 0 0 21266.49184 0 290837.5387 0 444578.2537 16618.10203 477189.6414 40526.77482 42404.90953 252458.9649 0 0 0 0 62157.17631 53221.90117 27426.90673 17011.07505 0 7858.07853 0 17475.17209 87963.17195 6516.955773 44532.49001 288421.8803 300359.4591 126097.9285 142264.0606 0 0 0 0 47306.62199 42317.42682 63807.12376 0 776457.4772 60171.00286 35815.19266 56266.5388 100563.0386 0 716331.5702 38180.58798 159048.1241 84003.37825 19942.24475 39177.05454 609136.2841 63390.17433 80877.44065 50656.41552 51341.23486 446157.0916 66598.46062 24580.03815 0 96063.67616 55157.671 107209.1463 125690.7495 475942.9465 165987.6582 43493.49872 344728.8172 22518.48113 186920.3183 47583.48399 54350.74843 76169.84016 137681.9502 143519.2423 254278.7126 248966.7484 41954.90324 0 0 0 0 0 0 0 84987.84811 0 0 0 96767.53022 119060.1503 73193.74497 127830.4498 0 0 226593.2289 252707.4245 249965.6965 179236.8418 125058.1491 125257.7363 42627.48597 0 0 186742.7045 172243.2143 102688.8091 0 127597.9827 221854.4753 201850.7626 212939.9653 42448.66508 260670.7227 184758.9463 192108.485 142090.5508 91116.79001 152379.0974 188115.0107 224871.3568 210135.3615 0 0 0 70878.30283 151.0958_19.8 C00179 Agmatine;(4-Aminobutyl) guanidine M+Na-2H Unique InChIKey=QYPPJABKJHAVHS-UHFFFAOYSA-N 151.0958 19.8 4 151.9468_29.8 0 0 0 0 1730876.225 675145.8288 1465645.465 2349811.101 2772909.961 760200.5033 3513046.559 1966756.132 1021448.032 1640710.907 1329196.849 2009920.064 1624601.159 1749878.236 5651993.469 2773073.286 3571574.479 2098245.955 1408794.322 814280.6959 1096381.641 873113.5002 1879060.255 384047.6873 2910765.396 1382189.617 1177577.94 1498255.049 1046235.244 1016362.36 2005923.672 2285766.25 1848807.742 1639280.804 3611605.548 840373.3238 1329460.733 1866981.656 2530332.057 1644006.42 846870.5395 906960.1673 2896735.338 0 0 0 0 0 2088931.245 0 1224968.988 1589300.421 1494141.916 1374335.385 2315450.6 3469892.163 0 3000973.556 2757049.772 2500238.232 0 1892374.587 1365006.016 2801736.731 2297077.877 2449192.621 1264000.528 1708621.241 43646.94409 1400924.534 2116423.478 1389758.189 611667.29 0 3769136.626 1499435.632 1075131.737 3551658.279 1756015.419 3783719.21 2826235.571 2061649.81 145612.4376 2356312.078 1819873.569 3117289.568 0 2392378.373 1460036.916 1455082.697 0 0 0 0 0 2147891.947 593295.2156 930029.3009 1720177.802 0 1667641.7 903128.3737 2921424.347 2996939.275 2378274.868 2332481.687 1050589.594 0 856416.3034 665012.5725 2751685.418 1177047.192 1874000.489 3228219.071 3921222.907 3402453.229 0 0 1774126.83 1010788.373 0 4110071.077 1260319.214 2894572.635 585756.3646 1460804.599 2023195.711 1828885.624 2366513.279 1821151.8 1182937.892 1160454.675 5667371.172 1451702.19 781417.1108 1812089.959 749879.9144 3149773.259 0 0 0 0 437032.4646 0 0 0 689356.168 1146978.76 756164.7659 1430398.775 3276050.476 2840785.916 514083.9708 2167796.369 2436522.82 670948.2639 2118749.256 1164217.243 1758074.325 1183270.424 1037301.553 2741044.978 1239981.815 0 0 1474199.492 1652800.349 2261977.035 2036193.853 1356056.364 2567370.355 2423074.86 1761084.726 2461381.966 3016380.942 2191220.594 1338821.69 2073807.306 2885016.31 2108320.079 1715178.289 4834456.974 1500547.269 0 542416.335 0 0 151.9468_29.8 - - - - - 151.9468 29.8 4 152.0345_157.4 304156.6024 309825.2988 137033.7719 285501.4171 277498.3156 157440.6205 248636.841 311516.797 137741.7143 330761.8866 149981.2968 129280.4988 220153.2603 280422.625 246298.4249 183484.364 338906.2327 253861.1753 208492.1221 147947.4306 284514.4233 364784.6655 166223.003 314797.7993 233370.9551 240790.1687 278256.3956 338474.1902 220327.7391 177601.0788 394136.3423 275549.2536 309605.2665 283374.4383 176859.0428 185987.2313 182006.8816 180794.985 361713.095 142265.5552 312809.4867 253417.9592 326747.1569 183950.5001 222329.2307 240346.0932 98623.52628 153732.7327 124226.6322 330179.4935 116124.7449 190741.4307 175161.763 316374.3382 165199.8523 155784.4547 139222.0933 357919.6284 397419.7241 128986.9261 155544.2979 184534.131 283731.0323 253420.1529 211937.7521 154505.3347 186379.2561 399105.9706 287485.6432 274645.8963 339422.037 212285.6669 204293.557 205626.3722 171304.9107 107555.2289 197654.4899 274111.5198 266779.9331 223459.0271 232986.2282 166309.0605 275784.5265 305815.1616 296577.3992 390696.4366 186015.8948 173329.5099 197385.6467 195261.0128 327718.7136 228618.537 248824.0737 305597.0713 149508.7489 317855.7343 273581.9244 264582.472 165353.2345 266045.6716 288135.7426 272339.517 178636.8374 451690.5452 135905.7544 300859.1145 317672.1055 230939.9927 344111.0372 153777.5956 196444.7099 353290.5439 209891.9379 119227.4343 264756.5342 360342.5866 210256.2228 207442.2739 266514.663 185747.7987 196464.5738 206034.2894 260534.2641 211031.5906 266401.5395 221452.0897 294351.8156 374534.8815 301976.5464 171298.619 393657.4788 113950.691 296837.8408 155519.2272 127245.4042 159610.5298 300216.7342 235788.1459 207573.578 230833.266 321641.8676 255049.1176 196466.2572 201053.4854 213835.7758 396615.8825 198956.6542 159625.0954 182755.4501 260271.8227 101866.5566 261742.4966 395271.12 222467.6711 238529.055 125589.4999 237781.2734 144539.5245 161745.4572 225816.4007 245094.7464 110588.4799 268437.7596 267246.36 255831.2514 180166.581 152886.2759 255687.039 380066.5921 187659.7705 302319.9921 391166.9224 204789.2048 258286.1568 200547.0171 243270.1299 306002.5332 208950.1358 197317.9765 377520.9135 268838.919 439684.8856 161821.5897 150140.7496 214283.7992 183241.1605 220107.5653 173975.3294 251223.0423 332544.9391 333725.358 152.0345_157.4 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 152.0345 157.4 3;3;3;3;3;3;3;3;3;3 152.0427_33.2 620606.2542 975604.7618 975790.5586 239571.4754 347340.799 373605.796 87125.07517 365519.3448 329712.7748 369293.3197 87717.15205 58119.49031 122429.8909 135438.067 122106.7213 110596.5958 95807.7245 253593.1195 80852.97548 123890.5074 86123.97072 84176.36751 85919.28521 35988.38498 415612.3449 570094.9538 677120.0602 371101.4895 182216.2609 95920.37021 110421.1021 102781.4559 110528.5963 358541.4922 71540.81519 373368.1411 364098.5663 58587.58821 303193.9815 735091.7352 89346.73717 106571.2287 107595.6865 187773.6785 495787.246 715583.0771 351956.8693 1335963.557 587829.4419 775453.6329 240828.1063 1014637.954 424091.2758 546960.9822 28904.89071 87393.37186 122647.9118 229931.6097 82795.68982 225922.0297 182980.155 22665.3422 62778.4002 653169.4236 281777.0769 812828.7272 740521.8002 116466.6525 85703.14815 37459.72495 811577.3006 111717.8745 436539.4372 453441.0231 98598.24763 775436.6998 139647.8403 171690.2877 47211.27862 409740.7375 45799.9638 98179.15161 664648.6493 32406.80108 303852.7239 99296.74101 60107.02938 139357.6969 202726.1882 389412.4637 533491.9458 449431.606 377509.0945 507274.8355 566252.9133 238323.9506 1080160.215 334851.785 0 799071.7758 323525.6552 310679.3346 217774.0146 0 373756.9541 486310.3785 349491.7467 527167.8248 0 415106.9616 6253.058484 46550.31156 23138.61383 24002.34863 436950.2641 0 870642.1302 218114.8049 503088.1313 239582.8437 337091.8279 325862.8371 999294.3561 378528.0189 970321.1878 153064.1656 302588.5949 186427.7302 71902.30854 390017.6054 250289.4743 509220.0203 0 809474.2805 462826.9585 242889.6641 395825.5026 0 513902.8565 292255.9135 246842.1309 525200.5019 524270.8878 870561.7896 308972.0231 168055.4206 166308.1304 75878.56959 416028.7866 407264.3661 37932.04501 95287.75542 121502.303 97074.6024 204750.1134 106630.9573 566351.2847 134693.0855 225055.5197 105731.5404 69608.62262 912795.2227 767164.1969 407931.6368 74364.22476 532671.2968 74820.52603 438761.5398 688324.3685 107833.6428 112965.234 95588.227 609301.9397 55179.5935 360920.2201 103275.0254 40697.0229 135257.2689 342782.4446 93131.3124 570076.8127 325232.4267 113379.5811 151867.5139 132173.0399 326649.2781 424264.9845 591421.8826 643003.9036 1541539.008 589160.3544 152.0427_33.2 C19689 Glutathione amide;L-gamma-Glutamyl-L-cysteinylglycinamide M-2H Unique NA 152.0427 33.2 4 152.8483_29.7 3327655.955 1442648.272 656286.9388 712711.566 2158372.178 3756045.594 1580394.466 2544011.722 2114568.54 1818048.671 3515121.671 2870870.72 2044210.602 1974519.912 2105270.1 1748231.446 1885958.725 1774661.167 1677991.89 1716410.573 2404338.952 1479159.13 443521.8458 3055528.186 1861005.039 4014026.44 850051.4097 3309251.487 2474620.903 449887.7815 1612661.476 2364058.755 1421292.384 2265060.629 2731964.83 3573037.989 3333019.06 2683790.156 1303386.581 2655240.956 3440489.555 1342255.64 2343605.904 1699138.407 3540323.21 3429898.686 1865327.158 455207.5121 1113925.639 1968451.162 2366428.645 1457172.847 1475877.002 1392550.261 1388537.955 1369040.599 1080730.216 1206470.714 2091039.339 2197247.654 1346057.415 1453970.131 3965950.199 1952305.247 1927317.754 1720756.723 1773136.305 2115507.317 1087708.015 2765808.981 2315668.653 2418818.471 1213720.971 1310624.735 1361824.758 2474549.494 1204493.855 1545905.322 2665205.521 2346293.777 2038317.647 2239321.35 2213850.398 2159280.497 1489309.397 3306715.183 1988988.367 1947106.006 1290430.049 2753701.183 1605327.847 2744231.108 3573355.098 4565183.358 2369349.479 4760347.851 2907337.716 1604658.764 1402534.867 4604530.149 1327729.634 1071950.148 2564231.707 1798014.987 2611436.441 2434601.976 1760707.43 1882864.087 1645168.163 3280906.738 3331177.556 1540816.647 2959047.125 1039308.732 1479047.156 2165429.518 1638112.145 2267338.81 2304391.818 1626912.314 1211066.04 1178022.237 2195051.733 2095561.368 1809066.116 2649333.054 1429579.387 2084972.74 2332086.371 3569174.623 2683317.678 1572501.134 1654240.144 1687025.085 3092672.255 2214809.273 2448550.353 1225528.69 2017860.901 1119212.695 3121080.693 2983986.229 1567484.666 4839029.984 2347063.87 4652684.453 926029.7669 465345.201 1316560.827 1066437.749 2524405.794 809249.7587 1248962.41 598250.5005 1954834.097 2626057.56 3262781.69 1819381.582 1795232.664 2658186.293 819580.6652 1699481.389 1547723.203 3212178.286 2877501.138 1882578.334 2363386.656 1140037.971 998272.8653 2141028.98 2369238.543 2793949.936 1135097.906 2628839.577 2325200.671 2431415.314 3407462.984 2205640.7 2421951.905 2804011.129 1436133.121 2126166.343 3291454.123 2508667.274 3552661.114 1569978.651 3859113.526 4556966.721 931488.037 1410456.969 2915280.157 152.8483_29.7 - - - - - 152.8483 29.7 4 152.8713_19.4 1209851.916 395382.2712 2001540.811 367090.6832 771190.7703 760121.0136 641431.658 882933.5065 714324.3386 702399.6015 669895.864 778831.1442 713164.4769 681114.8754 596348.239 590737.5748 591800.7008 553539.3614 576178.5788 559127.2416 569401.295 606081.8474 625386.4867 516756.667 610474.5314 699505.0641 590672.8913 523938.464 560517.0675 685444.2275 611324.8778 451312.4337 495088.6672 524970.3102 471362.5742 533032.7679 478491.0797 454726.5629 382646.7701 446561.1909 438345.4237 613690.5553 508319.2382 481989.3939 537017.2702 516157.138 0 0 0 444916.0829 202882.5191 180575.7922 713819.218 712447.9217 785985.8168 745300.9541 441477.4711 470130.4188 454360.2811 555150.3276 387766.9069 578754.6003 556939.2354 1465247.176 1772512.958 1177557.051 709329.2021 810146.905 887812.5172 840350.9157 575073.5341 607779.9876 774553.1238 832566.1012 501412.568 553313.021 544077.1677 402524.3596 583190.6862 485814.8218 602327.5292 514559.0357 544884.7345 620421.726 476163.2006 694434.8502 511716.8801 364377.8931 386880.5194 503698.1386 404423.8931 540861.6508 753672.5451 790833.983 348162.9483 214514.3382 352155.149 617223.5637 119004.6849 239372.4537 1071075.343 752304.2447 890889.7733 1269325.493 809045.1151 567138.9528 553456.1342 549943.5572 600650.0187 715114.7751 863744.0674 526316.0495 753814.2522 604605.2688 510645.4173 518969.7819 494142.1378 673062.9266 648429.2155 535848.2796 623442.7712 783660.9675 520799.4979 491946.3381 542935.9698 641443.4104 441243.3899 444003.4224 676444.1068 658014.1449 571169.3871 489586.1169 517735.9181 975389.7683 1022877.363 441093.7242 474454.0704 765606.9265 397463.0079 494133.7059 781084.3283 716751.9634 199167.8876 259507.7616 114637.6784 202782.3999 323264.7798 496269.2728 736367.056 761483.2038 668745.2996 500621.813 465227.9716 516612.1776 636570.3532 513124.7877 651512.9178 684755.7556 627750.8123 646551.5455 1262492.302 745903.8009 768125.5613 698458.7382 652016.4219 692779.553 522564.7284 628460.1016 716948.9671 1104604.5 588724.679 577652.4596 428372.9333 502299.1453 549632.7918 628021.7426 582028.1354 740473.628 728231.5379 473691.9545 757512.4013 656931.5229 451490.2856 485320.6464 551188.3576 667864.3197 653735.7635 167498.757 862554.8009 105245.0727 432340.6916 152.8713_19.4 - - - - - 152.8713 19.4 4 152.8829_26.8 152041019.6 73899974 86239666.95 86765918.74 127614910 125941423.2 203879143.7 220601455.8 202146425.4 264880519.7 237002660.1 185241185.3 195670524.3 247457764.3 201482245.3 207411507.2 183738331.2 221826444.5 234767505.4 196325944.4 183098439.2 259834606.7 204761092.2 201267784.6 178097912.3 149256937.1 222957909.2 219136949.7 192444095.8 157953535.5 243623449.8 206228750.1 232023561.2 167930785.2 228555792.7 146954560.7 211805142.3 156465595.2 232691842.7 190703361.7 178764934.4 239811147.1 274124903.6 198928690.3 187461475.9 223617481.7 89519295.5 80203913.14 86148440.77 49604094.86 76900836.2 73076806.11 154547699.8 141251602.5 179255540.4 194469043 208765222.7 236772766.7 251597273.9 241452975.6 231153928 208601546.1 146849270.4 219961099 212243762.4 214240947.4 203342269.4 217514063.3 168482251.5 225831147.9 216332408.3 202284071.6 162157381.2 180174578.9 241633693.6 202175434 234353016.8 173429903.9 165000801.3 197375344.1 251494872.7 214521912.9 220743132 220297746.8 236327848.8 232395863 251776822.5 219327904.4 237397864 235942430.5 225426313.2 228690772.3 184190112.4 156532260.6 70426153.14 66657554.72 51416095.09 70017222.47 64968562.34 71816014.04 179537229.9 154827980.1 183774934.4 200214185.5 218742210.9 205912615 238015820 264057747.5 264844240.4 122029994.4 161438344.7 177081314.9 145609247.4 227060378.6 218511781.3 243297820.5 238663251.9 246707471.6 199140366.1 199991233.5 203457493 193802529.3 235213153.7 220305250.9 242182609.8 232161297.6 213450472.4 214565044.1 170512844.8 203867039 225135613.7 217239839.3 194524051.9 246342863.5 219798022.8 181090325 256858435.3 254944595.1 205005262.9 170113341.8 152236741.7 175860361.4 66247297.09 58721250.68 54558416.53 70325595.74 77165230.73 85063733.54 210300002.1 174837395.5 187267830.2 199903086.1 195868346.1 239981139.3 225040093.3 233255136.4 203809259.9 171167255.1 224807587.5 234814172.9 177186220.6 215596450 150716016.9 142947954.8 125772231.6 260302941.5 250142807.1 199497355.2 183417506 221554785.9 232020719.5 174083271.3 204439456.5 192057174.6 166276319.8 212899724.7 266986242.6 223334311.2 217584537.3 259527472.9 137089554.4 250404841.4 231330075.7 178309182.4 188014728.4 200247305.5 177179283.4 76379465.48 74729175.68 71293009.32 208954561.3 152.8829_26.8 C13827 Chloroform M+Cl Unique InChIKey=HEDRZPFGACZZDS-UHFFFAOYSA-N 152.8829 26.8 4 152.9175_30 2142736.111 414173.9392 1556678.898 930628.47 3066804.86 3800372.162 2172349.076 2259152.237 2157172.089 2271256.018 2263901.604 2880271.106 2876945.893 3008846.983 2026280.195 2338592.821 1071846.686 1600092.94 1316284.68 1524538.573 2910752.177 2835903.547 2354214.939 2873473.761 3433997.057 3309734.018 1734712.327 2522613.499 2158698.708 1517703.332 1380391.884 1075183.851 2851289.835 1357886.719 1735651.852 2827365.617 3335128.303 3516880.186 1262806.089 2566127.819 2871374.915 2825918.579 2421850.828 1712005.439 3117098.161 3752983.139 3688735.72 252256.4398 1147978.527 1942704.599 2420764.285 5762684.026 1733950.445 1581253.374 2070387.819 1713795.651 1310000.384 1515626.479 1525677.846 2279503.654 2121615.643 1456499.22 1070697.91 3763857.004 2315132.628 1707197.033 1432747.826 2456765.9 1497654.442 1954316.057 1648848.62 2228128.212 1467858.254 1394440.84 1561523.281 4477407.816 2103644.291 2038678.08 1357225.06 2020239.899 2156462.346 2148196.777 3231875.041 3256951.227 1543012.833 2480962.887 1447857.928 2221588.847 2140774.103 2980297.686 1456080.684 2212115.621 2343109.452 3839536.293 3711698.606 2951109.78 1518540.133 1186972.803 684365.7363 1385189.847 801182.4284 700027.8644 2624954.6 712605.0113 3861095.892 2455918.444 2568986.151 3085179.287 2211161.809 4066843.652 2464411.147 1454135.665 2531614.909 2854286.329 2285281.401 1338058.291 3152570.426 1426660.085 2267284.525 3317657.85 1540937.553 713804.9485 473568.6349 1989118.479 3212876.914 2675595.372 1721637.987 2464371.852 3063000.459 4048792.928 4184456.421 1695049.444 3274438.642 1419537.596 4649103.557 2523960.488 2314346.588 1574224.351 4285485.825 1604324.656 3031177.017 3030423.145 1946576.374 775242.6086 1339793.434 609870.4961 927199.9362 1042193.186 714685.7569 636464.0733 3116092.323 894346.9347 1450958.024 1625664.675 2457488.733 3058265.337 1735466.847 2683649.246 2400636.109 2232078.703 2927748.138 3091763.571 2723497.019 2464277.579 2063610.004 2030126.203 1225411.767 688761.3489 1245231.986 3237793.104 3555913.508 3216890.104 1737691.896 2081988.747 3411493.009 1752988.448 3347406.6 3309107.667 2649704.841 2790652.947 3574004.308 3209252.213 3549601.635 3524856.457 3759661.607 2765663.123 2803412.218 2147794.017 866003.8728 1757974.304 1322984.09 152.9175_30 - - - - - 152.9175 30 4 152.938_58.8 39247414.92 5782912.425 5139873.339 5010117.354 21449098.05 19078020.54 21015482.49 21117489.35 20612209.15 9744358.166 15392036.81 20295353.74 19798501.54 14849514.81 19238710.78 17311131.13 19102455.93 19789483.39 20451772.96 20252048.32 19509057.58 21964412.28 18352336.89 19330240.76 19955617.66 20490882.44 20410725.16 13656035.41 20454656.84 10648485.16 15026844.08 21880474.67 21284652.49 22227602.6 21913396.66 20439499.04 20776270.15 18889789.29 15901577.58 20571223.44 20698203.56 19741765.04 21031702.11 21567592.2 15052354.26 9482139.706 4152931.049 3605523.81 12445158.31 12564070.32 0 0 16586904.91 17247327.57 19163949.09 18433140.74 19270985.54 19691175.02 19265400.89 18015129.66 19801665.38 19757656.86 21166091.03 27273363.33 28161773.23 23336130.77 22923001.66 21395265.6 20995177.8 21228621.36 20903145.1 21242043 18062000.3 18451148.82 20762077.23 21426712.21 20321212.31 19248360.22 20195361.33 19408644.14 20465462.77 20711426.02 19929969.44 21993633.38 21528862.74 21252515.44 18508824.02 21947617.96 20906142.69 21569431.23 21221477.49 20513720.75 19852089.38 19666078.97 0 0 14636008.05 7533437.968 713139.0414 673751.1622 18131397 18684526.42 21270372.11 20548290.44 20807405.92 21364122.85 20828302.66 21847242.94 21155416.74 18268496.6 19720897.59 18522427.73 21455961.24 19548717.37 19728645.56 20733749.93 21688183.97 21140564.77 21493854.41 22242688.65 18462250.83 18399728.82 21031732.34 21761418.23 20411559.55 21129278.91 21396306.82 21501519.12 22766918.16 20127932.97 22128718.77 21632061.16 22591770.26 21984694.6 22790559.66 22581592.22 22368558.12 18361705.33 23275511.05 22285685.11 20158258.11 19313676.32 230817.2027 226555.8207 288114.4403 3784967.828 3564478.923 4583757.25 19477165.79 20045195.72 23818303.7 21426804.82 21454375.36 21467473 22195034.2 22659408.65 22418263.39 21731622.38 21226363.26 22022520.79 9648471.789 23586950.64 23701380.41 23193417.13 22242969.86 22147925.29 17243440.28 20080576.66 15488994.49 19959210.79 18923213.27 19842779.78 17963857.69 20568133.43 0 0 21538535.23 12180162.13 10556808.93 19864227.06 20923643.61 20361929.33 21465475.47 20236253.06 22319940.54 20154743.13 21170607.92 3017164.334 3206833.156 3099412.372 0 152.938_58.8 - - - - - 152.938 58.8 4 152.9385_167.2 5197753.503 2907790.146 0 2453478.92 0 3753549.14 5712048.494 10039035.37 9882465.271 11332059.52 11463100.4 10774607.21 10708189.82 11138154.14 10735588 9411889.611 11161675.49 11088383.43 11152165.65 11302221.67 11462329.99 11786262.53 11141435.09 9896336.101 11899209.82 11953243.79 10825737.57 10363082.41 11508936.34 4248511.505 11152193.57 8278206.867 11607970.91 11561757.62 11309115.89 6857455.259 11199149.35 9048985.326 8927293.367 10620164.37 10683815.69 10554203.57 10978763.52 11063602.62 11298453.41 11360774.4 3686816.191 0 2450655.779 2315860.562 2341924.328 2277311.712 0 4354255.147 6769267.494 8091426.865 9402108.175 9994461.668 10475854.87 10270185.54 10736110.87 10734629.77 10732980.62 10506571.17 12340931.55 11032064.16 11345275.54 11168441.9 11221346.61 11587744.87 10809312.07 10848352.49 10693142.6 10259719.06 10683044.3 11144150.13 11067288.64 10675425.55 11218266.31 10842245.1 11497737.22 11045503.77 11495727.91 11319691.87 10773098.97 10996140.86 9940203.802 10690651.38 10492816.6 11237621.93 10654444.11 10259727.08 11079322.25 11162963.33 0 0 0 0 0 1884069.382 3270424.424 3366002.222 6508958.775 7390743.995 8657230.575 9747076.37 9592073.138 9869083.797 10342654.7 10502199.01 10960458.66 10295197.62 11431392.72 10973047 10667651.21 10989058.76 10752029.92 10546009.06 10758244.2 11022369.19 10038168.2 10200438.31 10793782.14 10968839.91 10880891.18 11155153.8 10986549.98 11017024.25 11620707.91 11359195.07 11679818.1 10724176.86 10766906.72 10582645.31 11615351.44 11048164.01 11218272.59 8873920.721 11786341.72 11121222.35 11789919.98 11822252.35 3111835.113 2850125.005 0 4164112.275 4221105.453 5706913.95 5661016.66 7246891.627 8503302.29 7122650.839 9258846.569 9847403.941 10679635.57 11201406.6 9010236.098 7908941.263 8344724.487 11264356.76 11836671.28 12537804.18 11902720.63 10871367.47 11070223.15 11341237.97 10426563.41 10813097.29 10746871.75 9188242.23 8420354.433 8225022.182 6909197.271 13239498.65 12432628.42 10212573.73 7459667.977 6739108.048 12664301.41 9457460.576 9825481.129 7613826.708 7550371.366 9451950.573 7860111.351 10295068.64 7645837.895 4449669.886 4238182.747 3390569.727 3553177.06 152.9385_167.2 - - - - - 152.9385 167.2 4 152.9435_29.5 0 0 0 0 710470.7026 663735.8261 1578373.241 1389029.228 613990.4452 1890628.241 517629.1668 1822468.342 1117138.909 1434261.575 1918102.34 1710053.275 1884727.468 2350341.401 201663.1945 863945.2635 522853.3514 663924.3492 1001715.85 1791680.006 759732.6265 1276828.867 1367595.617 367797.2911 830272.1053 2190529.95 1206694.084 1806200.475 431634.9832 733001.7267 305857.3982 371344.458 852517.4122 757178.7669 1506129.094 1513332.771 1718162.701 1233355.021 1253196.868 692140.811 861824.5881 661956.587 0 0 0 606321.7091 0 0 1523071.045 2738509.083 1537586.039 450678.4329 772731.4728 711907.9672 556661.9795 1466038.432 826070.4111 1231502.925 2307559.271 2217569.534 842791.8544 193221.963 242607.8629 486426.6699 1636287.531 1118368.351 626290.4233 2382748.409 0 426741.8788 1106689.883 224253.8696 2845979.854 0 1591496.858 1335516.848 166859.7954 99210.05748 2058285.735 1979580.205 805526.1163 1679100.172 2273560.651 1039373.013 173543.7304 895783.2913 470834.522 1376769.601 2070195.31 465928.7983 0 0 3435.91965 0 0 0 1130696.913 698262.9448 1185941.827 1078912.726 1347425.752 726022.6458 444084.8702 1236426.926 1238510.75 399435.0523 1138259.077 1210475.49 854275.3125 2299319.607 1647101.916 684295.4652 919484.6065 1773736.745 859055.8306 1035126.528 134627.437 1585501.122 689817.7079 821119.0123 629451.7537 1569587.241 1445378.722 893615.0895 1999726.432 1979736.278 681964.6369 1418062.699 404085.6437 774219.3918 1417063.084 892847.4867 686658.7752 2227737.836 2471502.498 931326.8562 394410.5646 913182.4466 2037225.818 0 0 0 1272111.124 0 455228.5829 533435.5347 759540.9746 381984.26 1227643.539 1541321.539 860631.7994 812117.4013 808810.3051 723765.433 258644.4941 567195.9386 937132.9426 1572987.687 1023991.717 1363578.479 352291.5739 1083301.41 583600.8348 0 0 1349984.402 3743252 1888518.75 2631736.106 1835328.428 1462577.296 1088584.35 1541454.902 1344370.701 3708003.827 1760454.901 791074.5527 567720.6603 678837.2948 1874323.745 653891.4481 1312699.79 584072.2376 0 655980.2798 1113091.87 0 152.9435_29.5 - - - - - 152.9435 29.5 4 152.9774_24.3 2741224.386 7536440.01 6880681.702 6242590.325 3298157.375 4640461.412 2286484.017 2246441.369 2371078.626 1429144.531 1946640.336 1950084.807 2220395.981 1457335.373 2075288.216 1969288.816 2182465.54 2043635.915 1910819.191 1942941.303 1706814.458 907922.0282 2281913.31 2803755.109 1515351.445 1501140.877 2168556.369 2070416.839 1945431.107 2427095.332 2007140.874 1992110.32 2151892.155 2304055.335 2310276.205 2248252.179 2197335.931 3138672.812 1820904.508 2531136.135 2275438.849 3285052.173 3159732.04 3869374.219 4398084.092 4372466.047 3017839.665 3015594.959 1260333.638 4770719.953 3912505.731 1380412.571 2579924.994 2766328.635 2556258.601 2816165.658 2821841.898 2806316.917 2848472.565 2786811.536 3034848.171 2909000.276 3766636.35 2133736.543 2283652.962 2301725.84 2452852.785 2080344.229 2286101.13 2135931.944 2515343.811 2076422.196 2454997.173 2710871.899 2417768.653 2235577.957 2258435.035 2449226.26 2416293.869 2347895.437 2240480.269 2250160.346 2287086.004 2053665.766 2373425.416 2419788.495 2326637.688 2453498.032 1992325.062 2374586.768 2397031.605 1849353.316 2232878.86 2114977.516 7888544.403 4675763.007 1632199.817 2206492.367 5176503.546 5334228.493 2439604.186 2509386.705 5682423.115 2685464.138 2327768.446 2300540.97 2455120.335 2326651.731 2263049.302 2050017.981 2209799.362 2278714.08 2448111.199 2540747.826 2489312.2 2480679.331 2261676.481 2330058.212 2185585.619 2321828.08 2182288.612 2663282.058 2174272.634 2271579.488 2342009.263 2198307.783 2375434.01 2237752.404 2182161.958 2213841.113 2123449.103 2515162.86 2256385.768 2587477.267 2146004.754 2177451.776 2249084.967 2223320.208 2104413.003 5325744.253 2448635.396 2434106.111 2322741.03 4873461.378 1880868.578 4166328.723 6582736.419 8699264.989 2339042.945 2504703.001 2322292.638 2608190.103 2776062.206 2666128.678 2395874.779 2323246.243 2427998.243 2676642.001 2636293.651 2289695.062 2177551.997 2316835.322 2255895.348 2309442.105 2251219.134 2206798.149 2436047.041 2664990.019 2845664.599 1747071.688 1671304.756 1709701.784 4656937.418 1832220.457 1888407.47 1875681.023 1845324.902 1910684.309 2126612.859 1784651.751 1743954.093 1852520.154 1877948.659 1766782.151 1843380.036 2220799.535 1841773.72 3498505.179 3341179.034 4642462.278 1710319.709 152.9774_24.3 - - - - - 152.9774 24.3 4 152.9774_62.7 58426886.07 9442312.989 9110912.453 8964006.569 50460277.02 54064247.22 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7253786.189 0 0 7940485.896 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7145681.816 0 0 7387212.839 0 7950190.164 7677611.841 8843789.877 9662896.839 0 24227834.49 3149813.642 3282629.47 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23590293.73 0 0 0 0 0 41938208.37 0 0 0 0 0 0 0 0 0 0 0 0 0 22864504.06 17291361.19 0 0 37337291.57 32903078.94 0 0 0 0 0 0 37567480.43 0 34339816.65 31859019.67 0 0 0 0 0 0 0 0 0 0 34488240.59 35211792.5 0 0 0 0 0 34795577.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15518361.19 19866851.5 0 0 32803534.94 0 0 33870179.53 0 36705382.9 0 0 0 39477499.9 0 0 0 0 0 0 0 0 0 0 35822858.42 0 0 0 0 0 0 24524543.05 28867443.33 0 0 0 0 0 0 0 0 0 0 0 0 12400100.44 0 152.9774_62.7 - - - - - 152.9774 62.7 4 152.9775_155.6 0 0 12878684.96 18263925.45 0 0 44321280.39 44469130.04 46532224 0 0 0 42789643.82 0 45321510.13 0 0 0 0 0 44717600.51 51951248.47 31325580.73 48778920.17 0 0 43271526.26 0 0 47797595.19 46309687.15 46506880.35 44582750.56 46671949.49 44261886.23 41856157.16 43787312.29 43226875.47 36515224.25 38217186.16 39747942.31 40881865.85 42488416.86 43010292.7 44293367.79 43292767.65 0 9500504.969 0 9828098.935 1287338.081 14603509.95 1677964.014 0 33322622.62 16288457.39 34669890.79 50905230.41 51301438.46 50659092.77 52142681.97 23077771.88 57207779.84 38134407.16 20568846.41 17400009.89 47870956.06 48381790.52 30668848.72 49531676.89 18106094.71 32712333.92 5081792.358 15445555.18 31680898.03 32975492.1 34493222.88 7806652.672 32716650.13 31633690.52 17939958.97 491644.6717 6194076.135 6887585.881 35480035.76 45654959.53 16074040.02 45712094.92 46027694.86 35582302.47 800118.5188 30243122.93 32117620.01 31342946.67 7641628.215 4931958.002 8734546.411 10548073.41 12942050.64 6913849.288 17164392.71 6674763.085 6766438.411 24688451.07 11617474.16 42909905.33 26180291.35 25689421.52 12518512.61 23824841.71 28946300.45 28347748.23 64536577.22 45669033.55 7692766.226 24900276.46 28773119.63 24911838.19 24030701.76 25395847.84 28384462.01 13621052.07 33928157.78 17156400.1 54440700.87 40112684.86 41548346.59 24402754.73 24775140.24 32586754.97 29944954.27 24423394.32 41571639.19 24776209.58 24757045.13 40933601.66 8076898.722 23401861.37 25439520.75 23496827.93 41600655.51 12641908.28 6121315.945 6806755.64 9929571.613 16994645.59 13846995.38 6898787.921 13750725.89 21315852.17 6395711.735 15036525.24 7628366.745 15301375.33 30461216.08 24201152.21 12409813.65 30500818.83 29456090.35 10223902.51 26448453.17 46133324.13 47323552.45 30878378.46 66552488.66 29191726.26 41992574.82 6454744.641 16336376.71 35934198.92 47136851.59 25427047.07 13808994.15 51063189.23 37219760.35 31688229.69 13872907.04 20393322.88 26998287.08 24530698.83 21720267.24 35682774.69 25534417.46 38421784.32 22776780.74 26743632.05 42969859.21 11487615.77 16543745.88 12600092.45 4473490.75 152.9775_155.6 - - - - - 152.9775 155.6 4 152.995_172.7 81916.4045 240058.1609 182846.7473 185831.1478 108993.6772 91638.5839 0 0 1285.751205 33953.35306 0 30832.74493 77097.5656 21540.47896 1909.000046 912.3044145 972.7382613 1244.888933 1412.701956 0 22824.5329 39290.83868 1116.351298 90517.58232 992.4420757 13450.41015 1068.083565 26112.82182 0 147364.0125 4464.28062 1199.794968 0 2652.058657 0 164638.8359 25061.24644 52810.69688 24532.41722 3487.288803 38669.97016 146502.8633 710.9023386 29016.15903 2610.799663 0 225947.3205 188684.6304 363251.1691 253913.0585 257143.2967 226287.2483 0 112383.9322 0 0 243545.0981 0 0 0 0 0 166414.4419 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122222.3999 0 0 0 69955.63882 10998.9721 0 0 0 174541.0411 189709.3141 237455.4945 238635.1996 190373.4957 251667.2132 116361.9672 82684.46488 12108.99537 0 11940.91265 11492.46795 11448.76644 0 0 40605.06763 16824.72421 11383.55035 0 49939.26143 34151.36346 12110.78826 0 12229.3426 16159.11663 0 0 0 11074.27814 12257.80461 11369.4314 43035.76789 12456.59044 159473.8405 12156.50676 11506.13868 34987.74308 21603.65214 0 9498.334545 49727.25309 0 12290.07649 10957.29257 0 11357.32944 10625.38522 55421.89569 279131.4817 189053.0379 259473.8713 229717.0393 190790.2593 167628.3574 199337.9035 0 0 0 117216.1679 0 0 0 179413.1181 102872.4018 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76750.32796 0 0 0 0 0 0 0 0 136200.7751 184918.3136 245841.1388 224834.9246 152.995_172.7 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 152.995 172.7 3;3;3 152.995_20.8 11416.23529 0 0 0 813760.3906 777606.0465 248202.994 544253.0315 728890.6882 520392.1307 598934.1005 1315134.315 998174.1814 511518.5911 612834.1824 626552.8892 687495.1624 300875.5828 391891.8855 312676.6183 595153.1462 713686.2596 604347.6735 705818.6598 777788.15 787849.2472 463629.9828 1195364.354 560180.7752 581125.5918 499677.7357 607456.7874 1277836.118 803273.1712 393669.4585 1737330.363 747136.4881 521821.7646 308257.5732 454712.7384 491365.0749 773027.2359 481866.5561 266109.3529 742357.1209 802024.184 0 0 0 953234.031 49550.3333 0 409047.5125 566285.6366 882827.1563 566179.4908 753629.8138 586384.9623 607269.4489 936822.7754 418832.8047 619422.1504 607662.2281 560645.1993 393900.863 483242.6398 325897.5748 472094.5467 778615.4247 672695.4214 514601.3725 1032630.701 437934.6778 393468.3288 934805.2099 560982.7191 586674.3786 449065.2786 575168.8882 716400.86 520340.0046 492975.8529 615994.078 1056374.763 376378.8531 1649189.58 801455.8566 746665.933 554341.2512 639389.8871 468006.5415 1016356.6 695826.8598 720890.3905 68565.14294 0 55700.82713 86951.12829 41808.00252 36342.88769 376700.0656 462291.3155 549295.0621 533104.0106 1281023.63 348415.398 617988.6387 610079.4788 763720.8013 1523044.221 1210596.365 298868.2105 828839.439 721439.2698 755072.1534 525764.7793 586072.637 573999.9358 517910.1473 448077.834 406879.0175 379782.7593 367885.2197 676913.5045 878481.8635 786277.7985 472995.5905 538262.4993 1341445.772 1081766.731 772799.3232 719213.3364 1194315.305 585707.3747 835164.302 612488.4168 751042.691 585846.6823 371153.1589 461672.8347 706502.36 692870.3849 32466.55155 441124.7797 81760.52036 0 0 0 346300.0346 301270.4137 465606.5552 241869.6105 232618.8617 588995.5837 708123.4553 989858.8502 552694.1842 673203.0212 752555.4825 856541.3809 984275.8583 958975.2133 671718.4729 604517.92 569682.1974 803317.8083 434948.1167 283214.2806 311240.3717 665093.781 702964.4402 407447.908 428797.306 1491602.206 640859.1591 1027202.788 822942.7819 879841.2406 616457.0013 1161558.184 989101.8983 754195.6148 631968.2245 749931.5224 1015866.962 752585.6767 634075.9476 0 0 0 68433.27185 152.995_20.8 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 152.995 20.8 3;3;3 153.0049_20 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 62599.20283 0 0 0 0 0 155096.6657 0 287972.8745 0 53795.67702 0 0 0 7916.437649 147703.0759 0 99181.63558 0 118789.5481 186531.3233 228489.8048 861458.6813 220028.6893 179525.3113 567459.9394 769330.2419 19362.16444 0 40833.56151 54535.22342 0 0 0 0 0 0 0 0 0 0 0 0 0 1539449.446 0 0 0 52151.71687 0 0 0 0 76610.4226 1919604.379 0 178122.6051 0 0 0 57325.36803 0 10630.46767 15338.36493 0 794032.3792 130691.8473 62395.89314 172270.4423 0 156355.2967 67574.84517 85931.52428 0 349312.8236 36910.26391 145105.8823 0 31370.37068 0 0 0 0 0 0 0 0 521760.5708 0 116774.4788 213001.9011 372207.8663 242466.6828 269300.3682 63903.45341 331428.4239 98073.59271 432289.9455 108978.3054 0 0 140963.2291 88386.94862 69906.39282 122600.6684 0 0 165823.2889 150522.288 0 70488.59904 123164.9083 0 68729.3554 79308.00351 186018.6581 0 806747.3576 99769.34722 131205.5695 237102.0337 88466.09759 87274.00729 78197.12588 50483.33305 69826.51549 66406.47884 0 0 1873241.591 0 0 0 0 0 0 0 0 0 0 23551.73347 0 0 0 26695.90257 478804.677 350214.9792 96920.47905 361332.2258 32221.70354 0 0 0 0 278937.97 117658.2733 35647.08604 0 54987.91882 139063.5258 353165.6023 167038.33 231728.6352 68613.21629 93910.56393 125453.0513 277400.6137 332773.8192 454958.9241 393980.0852 0 1162613.176 0 0 0 1791184.63 153.0049_20 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 153.0049 20 3;3 153.0186_183 576787.2228 386753.1512 277758.6623 336168.4601 449779.9918 401808.4539 425195.6321 293776.5314 185180.7964 176639.3314 324663.6672 294809.9423 583436.6773 311105.3014 282916.3323 170034.7758 209245.8745 348931.5264 494521.0165 346038.1231 178235.4508 381810.0391 176110.4812 199892.1809 282735.4486 626095.7913 241285.2929 324579.3897 466607.1453 324075.1971 405741.1565 337366.3776 178726.3945 395387.5422 496446.1492 196181.0286 354446.3635 482846.9327 423864.4899 244742.8768 242966.7938 327386.6755 283588.1598 360170.2381 294450.383 342121.2455 262519.5317 225136.7754 108611.047 124519.528 200611.7145 184510.8296 275434.7456 403275.673 218885.8235 280047.4416 474691.2271 518474.1563 342796.3534 426732.347 294013.7114 145872.1652 439267.6123 491382.0577 400130.4284 438181.3092 303008.9936 155273.6142 388034.0702 315687.2668 329840.7131 119406.7681 428767.8141 815444.1803 466816.8417 205832.8885 242889.8189 407215.3366 147641.0757 214127.3399 385581.3169 364860.0142 75340.60307 329463.8891 195889.9867 186807.9114 261469.0936 335196.5553 208285.6419 183599.6569 463509.4392 155334.462 460939.9322 637493.6964 241163.5327 231543.7111 359111.2867 154946.3113 333287.0378 317602.6223 239019.0477 255869.522 290417.7206 388680.9359 550734.8587 236675.0706 251420.8489 153012.5302 356534.9649 251341.3211 439948.8065 120844.5845 280692.3087 336018.5384 440616.7702 269031.3717 183864.0817 370967.8641 342267.3998 333845.1275 319748.1287 296445.439 131904.8774 316618.6403 343524.1483 284151.0701 164291.5246 422107.0253 389774.7918 279278.2487 279096.8695 180855.6291 481110.7178 270055.8152 207837.8744 220789.7428 390162.6642 332607.5635 313014.0779 403970.5028 276921.017 473326.0631 399678.4437 315024.2475 595665.62 116727.4244 160208.2221 185529.8275 366565.495 352096.8641 427617.3087 487061.9883 185138.8689 468296.6047 539427.3769 496448.7888 365276.3112 206692.7959 332960.7493 431246.8715 303842.3884 205248.4297 262474.0949 243465.3498 406313.0642 634646.8283 365907.1548 443882.39 275583.0621 154976.5821 228461.0075 369409.0319 249499.7667 182353.1699 131270.6441 388005.0106 358526.3483 472024.4603 256656.8071 539485.5308 224733.468 277305.2397 304045.295 143592.637 367019.9805 174344.3644 277098.2244 182258.6698 414056.0684 98453.50458 460017.8892 153.0186_183 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;M-H;M-H;M-H Multiple InChIKey=GLDQAMYCGOIJDV-UHFFFAOYSA-N;InChIKey=YQUVCSBJEUQKSH-UHFFFAOYSA-N;InChIKey=WXTMDXOMEHJXQO-UHFFFAOYSA-N;InChIKey=ZRWPUFFVAOMMNM-UHFFFAOYNA-N 153.0186 183 3;3;3;3 153.055_142.5 566946.4305 227191.1684 558257.3247 288530.4288 222711.9931 304211.4678 408771.4991 248005.3045 284569.6806 195710.46 453325.9914 305191.3328 208076.5312 222499.4467 200659.7961 208898.8037 309582.989 510910.0717 296061.4331 246027.5472 163207.7261 198081.0355 290707.6482 409312.8964 260551.9383 323927.399 347285.1135 190307.2457 311401.7 370797.8037 178736.697 149664.0723 151762.7862 437344.3054 174333.1196 331621.2295 325279.4383 246422.1101 275647.0936 106033.619 324498.4539 333585.321 184200.3895 255350.2216 328353.9466 276193.8699 126898.3475 190375.5746 264460.9311 412837.5587 266255.5325 201102.9014 411487.7244 190511.3261 419571.6505 342652.8738 401707.1221 276338.0714 211821.4844 208366.8065 261885.9967 352920.3949 401830.1085 155603.2957 204692.2946 390410.1344 279596.3732 359450.7381 216483.5737 213815.7407 143003.7245 460316.8433 329705.1204 76323.98436 405881.6223 435461.0241 425265.217 96558.76562 257312.7123 312952.4963 405784.7747 337498.8388 302150.1351 304191.6423 447411.8168 167675.7344 220382.2761 350751.88 292266.3181 228928.6579 302193.6997 224763.8759 289038.5115 119807.5514 262301.2015 238862.0716 264572.2609 95735.92722 198846.1428 248702.3371 299910.0413 314402.8137 254558.7656 273439.0533 391497.5795 345073.5406 200524.8026 180755.0655 459829.3294 310102.4925 376097.8502 285703.2247 376691.3886 289428.5448 166078.636 261380.1659 202557.7316 234167.6841 375584.6403 124628.0987 280883.8578 212278.8536 174521.0244 356257.3966 414696.7257 226223.4011 415267.6074 298171.9934 369715.8537 261060.2251 356791.8901 281670.6652 207649.3229 212035.1218 314332.7837 256679.9187 386235.0327 179423.1228 371421.9761 222023.6622 104830.5555 220427.734 170471.3007 415294.7268 288099.0051 234444.2055 375685.5162 349570.6856 390691.2042 309215.8587 339175.0992 225874.1399 351265.8677 178153.422 318248.5296 156651.4165 245544.7885 124858.8737 573972.7971 289633.1402 291125.6163 268826.7935 438053.5878 298087.2626 276720.2647 302225.8102 115522.7274 424000.7345 374561.4902 133159.3131 142837.0637 162158.3266 141378.8258 283427.4587 284276.0224 174011.7618 258045.6378 274382.7265 196969.2817 237887.8724 222667.0282 410587.903 247506.4842 131148.2055 377202.8928 297618.4321 480624.5628 207564.0724 239293.1966 248051.9616 370446.676 153.055_142.5 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 153.055 142.5 3;3 153.0661_19.7 0 0 0 0 508595.7952 549807.5799 257623.0479 54060.63765 1133522.521 120467.2403 98382.7923 1781737.166 638021.2858 114327.855 19333.78922 95738.36157 401428.5552 283291.6117 220439.9523 28911.42756 130457.4033 167640.9098 97047.42874 91385.48725 505731.543 465187.4401 99993.4462 81028.40747 99902.64148 443467.0327 61267.90295 79939.16169 109962.6542 61453.6212 83357.6924 0 73505.17461 102198.2342 51408.40018 69187.22518 69721.78149 152033.5913 139038.2441 146920.9979 429386.9593 515417.2431 0 0 0 0 82159.26176 77723.16468 107534.6623 142752.4815 231623.6442 509095.1257 0 0 52185.3729 403619.6343 19298.06218 279703.4651 141225.2255 425870.5502 54033.51764 0 0 456802.2952 207305.1607 691172.5404 0 258339.8601 31223.85226 0 315616.4285 137098.5649 50002.82597 204356.0082 26391.28245 283584.3629 526275.3821 199181.5923 457891.9654 364522.0625 230044.739 389976.0247 193225.225 0 146045.8851 42923.23373 1367849.584 75627.88298 102036.4947 119049.321 316523.8953 1231700.936 694463.4244 1312555.594 770560.398 811425.5646 16169.78055 327185.8949 366325.78 471009.0391 343487.8349 69402.22492 0 416410.9134 524543.403 226652.4109 25937.80931 0 47317.93633 40745.00023 0 22000.482 354083.9531 64779.20148 304689.6556 565065.3408 972208.1708 0 273784.5965 44192.5174 726174.6139 39466.50629 274191.9784 57564.54367 390377.6853 519931.6111 403117.3177 61823.20775 234485.5659 0 83806.41231 36595.79625 86951.62924 19732.84951 48656.205 47574.16814 124808.0709 107461.5961 601121.8777 0 0 0 0 0 481238.2403 247314.8573 119368.7626 479673.0431 782241.3705 0 1324252.053 114725.5723 101905.9925 112074.5338 98527.71843 482499.0556 182086.9183 207527.8649 183665.7852 162883.0657 128818.2701 97653.75973 80444.79311 0 36360.68532 144412.8282 128869.3042 90429.24717 828238.573 116666.6901 168473.1206 153521.0452 157404.1922 100133.0138 140286.8136 125792.2223 174983.156 109071.7248 90833.87456 141309.3179 156976.7818 168320.0184 133684.7346 0 0 0 110570.851 153.0661_19.7 - - - - - 153.0661 19.7 4 153.0913_163.3 550397.2101 412718.132 461443.1551 379309.4063 528991.7811 281685.3147 133647.6223 272129.7033 430243.3013 338405.0663 374833.0337 335303.5598 358668.6104 325592.0136 402472.4784 377511.8586 294553.9268 287526.4238 390179.4131 154760.2131 288674.4478 322695.8622 353405.5037 176292.4158 345967.9045 99246.19356 211162.5699 171850.7294 215422.23 371107.174 305289.7928 264542.6154 390275.491 496572.382 215833.2471 526127.8603 228893.0942 252275.3345 206681.2859 110593.5204 176291.8019 474377.7633 223218.3565 318882.5195 239619.7515 302601.7591 160525.5036 237501.7393 254656.103 445488.0758 148928.3108 261827.1173 199582.8505 505756.9915 384188.5421 353239.1512 501403.5477 148227.6129 269236.0042 419614.7841 250536.1805 300184.8392 405534.1189 773846.6298 638076.8875 572008.1052 416873.696 131943.1263 178886.5519 409320.278 178326.2159 282593.7359 216693.9438 197089.6889 231742.9674 389448.6406 163273.857 197198.9211 214873.1298 197175.5737 442410.9529 440921.7266 250066.7323 118719.3639 319144.541 462093.8661 243237.0816 114211.3831 240353.964 174754.9078 384989.578 282993.9758 392304.2417 203009.6275 180902.7608 272571.8933 302719.9704 381180.7046 436762.4898 375362.3286 358996.1068 297544.8417 619602.8233 254615.5969 182136.5024 143307.7562 441038.7072 516752.2857 160643.7729 379271.5807 110626.4166 293294.1762 179026.6333 133595.6559 399939.7684 416282.0106 397188.4128 271041.1778 127641.6579 418476.7267 195800.9001 336845.3162 298512.2779 391187.2421 168806.2456 310997.7478 393614.2844 271891.8612 265126.0975 323660.1159 374641.7635 414679.7067 56871.39941 321353.7574 341873.5472 306686.937 440800.4844 432463.8652 346550.3407 288796.2464 420529.1381 300961.7273 199378.9596 254763.7982 286647.9169 539337.8156 715075.0271 0 351873.6044 326524.8496 452833.9667 269215.8884 342434.7998 418847.0257 350051.2919 192524.7158 544781.2302 181184.9107 296895.7211 353882.8529 277770.3905 162293.9786 273825.5855 270213.8512 190420.9586 250563.9344 329489.178 205569.4261 145089.2164 342066.7568 483903.2092 225040.7338 204706.3569 186175.1411 248249.0937 489082.4571 330706.1347 279056.8758 225596.9617 250722.9756 451625.3367 363839.9987 184175.4684 349658.6849 297473.5986 414259.8107 357974.6253 398601.7452 244467.4933 397034.648 451956.742 153.0913_163.3 C09772 Boschnialactone M-H Unique NA 153.0913 163.3 3 153.8678_34.6 7916032.404 4165836.031 7567796.436 6123939.057 7007089.763 4932046.869 9361660.27 8189510.015 8812645.068 5826514.607 6192177.965 5325038.484 7513317.363 7865064.963 6032675.718 6417018.606 5530052.244 5858079.625 8682018.019 5752848.274 7721641.844 5569353.361 7316074.911 6450384.289 5692182.557 6271501.975 7234315.923 8662494.602 6003279.099 10027158.19 7740153.434 6640028.123 7750375.648 5400167.368 10179267.48 13746279.95 7276223.59 4914389.784 8014222.884 6991135.263 6341313.531 6641075.158 3511198.273 4721780.05 3298102.196 4307944.698 4017801.989 3330863.746 6299075.294 7334218.782 5996543.624 6175398.185 8452487.395 7936485.595 5920985.645 4516990.526 4767968.626 6935426.036 7954291.666 5613583.727 4233705.929 6118850.482 4045553.862 13417223.1 10723135.11 11445503.1 8518623.693 6391629.901 10541383.53 7529194.969 7986498.245 9240542.625 8528736.132 6167775.882 7222237.771 6183538.268 6254355.375 5425478.442 5048387.964 6490158.752 8276355.147 6996671.874 6863996.431 6022203.599 6844916.27 6987299.862 8096392.544 6409836.507 6288251.018 5530716.479 5076358.743 6908083.927 5759864.96 8042477.921 6329212.489 3161909.256 7413141.895 9299058.266 7503361.075 9006832.616 8154383.037 7920489.59 6612919.35 6915623.981 7676728.921 9281089.44 10353525.91 11062489.18 12463857.24 7728348.576 10012283.35 6219017.591 5602124.639 5951467.578 6195368.792 6145169.334 7150688.907 7185368.622 6777877.459 5010323.221 8451897.756 7484334.271 6013379.368 5094350.521 3581398.972 5635822.18 7249949.123 6838270.711 4309293.155 3818402.022 6234915.534 4779415.222 6571046.86 6228652.074 7920308.889 4885691.201 6140632.977 6086282.328 3022666.127 5020370.734 5788613.952 6782821.109 3898026.953 6544276.165 4097025.975 6873544.413 5780928.738 7220261.652 9830272.333 7892423.368 5693910.928 9199943.507 8418111.986 9262724.268 6724006.108 8045070.259 9683846.597 8859261.075 5248325.366 8712441.399 3880431.042 5751440.778 5104433.682 6048795.119 3463270.244 8696023.837 6683931.784 8926184.846 7980961.61 6935608.115 5941911.223 4125190.405 7525940.521 5030870.473 5263181.331 8135788.45 6315370.35 5081688.293 4698685.637 7580252.014 3944795.973 9476513.306 5242751.779 5453247.655 3507313.624 5993696.188 5166373.89 7903506.362 6379270.52 7216776.832 2779722.334 153.8678_34.6 - - - - - 153.8678 34.6 4 153.938_87.4 1128833.393 289618.1837 337389.7232 491725.9479 540306.8568 532769.8187 552998.7442 457922.0445 547710.8223 491442.3094 515475.0526 551170.7126 458897.911 516044.8287 503659.3834 504859.2244 527496.5784 485706.1261 482445.22 554590.6187 421240.8343 633907.2617 534894.6087 453941.1089 434852.3603 528084.16 547607.4254 392188.8135 546665.608 499509.7641 562627.148 631586.6112 550445.9974 610390.2533 503627.5209 565583.7986 524742.973 624571.8678 615977.7451 508313.8043 591743.8309 508876.7081 636502.4918 570831.1116 468217.9985 421982.1055 497802.3101 482402.1119 558510.9531 461844.7285 292752.9329 316100.5639 437957.2226 389533.047 527393.2856 560217.4647 544909.0262 515244.5479 528212.8592 506028.5411 525799.3864 535580.9939 511551.7229 713039.4832 801815.0705 699577.0924 685292.5736 585380.4914 606025.281 609095.9453 595821.1149 621393.1987 475821.451 516746.1265 598734.8707 581734.374 569644.7508 515711.2597 594520.2334 552551.5685 594855.5799 591467.0845 538176.9186 630665.7656 612891.6732 601401.2217 641695.7086 650381.1456 589320.3562 649849.116 587733.7551 541203.7945 506862.7108 538078.3946 313103.975 0 287518.7548 188058.1425 265899.7457 234072.937 534093.3854 477308.4263 568420.1692 616143.214 612082.5704 597449.8585 567816.966 620323.0455 547348.6679 501975.3752 562553.5479 523000.3239 660037.0576 535372.7572 536431.5819 569218.4972 614230.2642 647105.6626 561263.2808 600934.0419 543872.4083 496117.9983 590530.3554 561115.699 579785.9433 562201.2667 587173.9441 603900.8638 666101.7753 579251.4135 607884.9102 620178.4352 598314.5487 661008.0596 684378.4682 687123.0922 663384.8848 591887.3149 657792.2966 670871.2734 576144.6035 508449.1616 193556.8 360138.7686 123727.6961 397298.0642 116811.8292 199971.2263 508455.1666 515577.0817 654978.5243 636260.1267 579731.3349 603051.927 643822.9348 608522.3162 558590.3457 574677.3078 581869.8321 601845.6038 702842.6068 650495.3378 643054.8527 651332.3717 724839.1937 605988.6728 618856.1208 540322.7861 528446.5187 541103.1337 520781.2776 511277.2139 451583.2738 558278.4056 563564.8131 502766.3199 476078.3653 600980.3925 464196.4625 452415.0037 501390.9323 563786.9172 666582.6314 481925.6684 672989.5041 537643.2833 524950.8664 326155.8214 298799.5658 317999.2994 649345.0378 153.938_87.4 - - - - - 153.938 87.4 4 153.9808_92 493086.8318 352780.142 246317.5677 142072.0973 509861.5957 542312.1569 495099.5335 325868.4256 459096.9076 527005.2018 505313.7108 379881.95 467132.0532 366655.4706 312552.8408 431651.3688 417879.9965 479292.9132 485136.4713 612940.5955 474284.7855 597994.6522 285278.2224 535661.925 504116.1884 422233.7397 525768.5271 340740.1144 432504.8904 497991.6783 478309.1087 317917.525 360219.0916 523489.5893 509318.3228 461512.4736 406508.7993 372193.2353 332775.983 282508.395 371269.5095 228591.5364 417661.5533 445702.7481 243508.5879 339966.7876 111653.8139 92281.89813 256187.4742 319820.8389 112296.2552 308890.4867 455367.0694 477027.6312 571768.4517 439882.7507 335716.3308 309297.1766 450217.7985 209016.0865 456434.3903 488295.8243 480881.5787 321380.3507 610631.9974 355158.3509 422788.3241 448350.8676 355931.7022 565788.1884 134587.3464 468361.9334 376083.6685 429335.0713 402764.4492 416028.3049 413212.5376 272507.1091 492822.8916 497950.0667 500441.1226 219886.556 473971.0522 577807.637 500413.9032 336817.9161 272870.8884 377636.7757 432058.2927 492934.9715 555195.9972 486897.0671 290388.6568 264687.1342 168895.6447 242356.0144 263179.1792 306462.4515 304930.6262 258917.3659 225970.2663 385316.9885 255627.9098 444219.7894 518816.8133 529997.9085 571488.353 642830.2015 430324.5576 284262.7218 449505.7232 273364.4424 569086.8414 346918.886 461717.1023 470715.7843 164010.8944 395335.1484 348159.6981 574255.0285 449905.5405 369288.9014 490182.0013 432088.8954 411526.4414 453178.974 362884.3736 491648.2462 224234.9925 272650.5097 446719.2991 372503.8342 234713.3335 425947.0621 335703.1375 362489.0278 279903.1119 464674.9299 525219.8506 308660.1421 422873.7235 402861.9963 213947.0584 266871.4182 254735.494 431485.8232 416829.6008 291361.5427 262787.5482 300931.4097 670067.8915 468300.9218 438665.7968 453604.8679 366481.6192 698482.1122 348461.1968 491916.559 428041.96 381207.6587 367272.8798 490964.182 589628.7359 439822.2545 413855.6605 327976.141 570378.0107 380587.3605 248116.1093 409836.2538 251147.3355 261316.4659 379993.4676 323366.4216 405744.3446 513562.9956 334359.931 139212.1603 364277.9048 435312.7854 154800.6201 229260.1193 276567.9239 368501.3924 389440.707 462860.5579 222401.931 349671.36 348224.4452 361270.8461 394285.3878 153.9808_92 - - - - - 153.9808 92 4 154.0569_26.1 4750682.227 4625863.712 4172508.326 5039404.938 12629524.9 10408330.42 4087639.006 4180660.516 3974883.973 2815598.519 4147327.948 2848670.361 4878836.1 6215111.515 3101032.959 3156916.456 3659657.403 3868779.033 5117786.44 4180326.63 7831797.124 4531833.539 10107764.87 5497105.902 11427305.12 11345633.02 5404373.915 6319695.679 5227446.995 3783397.987 5851883.96 5154183.133 5444061.604 4528021.09 5438275.024 3800024.967 6904761.33 5039762.173 3604919.936 5767478.889 4171085.614 5423015.886 4710827.206 4884124.575 11537512.04 11983443.71 5474918.434 5838226.931 4116121.665 7216604.999 14285230.33 14332802.51 7143029.464 7714079.016 3868829.204 4219560.407 4969117.751 4059272.627 4375462.983 4493798.979 4276104.626 4228397.084 4671815.736 3984838.215 4949142.615 4331628.97 4553604.019 4952344.338 3811962.77 4863334.221 4549306.81 4180220.452 7197686.674 7063291.221 4088781.884 4132613.507 3787442.3 4425563.56 4571434.027 3768011.647 4432503.669 3978319.18 4684660.216 4757356.016 4649948.159 4045743.739 4154538.879 4406575.926 5603821.972 4728377.989 5120603.618 5385998.777 8114146.868 8512697.291 14043077.42 13473331.72 6715218.126 6557466.479 11387892.54 11562231.52 8847145.075 8701359.757 2172562.242 3384122.421 3533140.766 3375524.97 3106259.933 3767318.244 3649143.934 4146148.898 2058754.707 3492861.415 3555195.448 4517654.756 3898922.885 4834112.836 3241875.247 5025334.772 3979644.986 4439971.371 8769217.999 8784682.973 5419687.81 4482345.586 4324908.443 3994904.409 3729880.086 6229143.394 4631444.225 3949450.126 5879003.698 5683873.063 5452121.259 5475332.171 5523247.456 3331470.207 4746024.186 6723267.82 5919313.16 9540431.684 9978003.227 10191546.82 11390007.08 10939781.24 6121225.002 6536365.483 4101305.997 3750037.255 9418598.481 7915634.833 4163931.593 3189906.396 3471174.171 2927795.887 6829613.854 5475189.339 3927322.806 4719248.395 3610502.855 0 6579483.162 4508746.008 6086427.278 5511397.622 2994581.769 7199533.365 5083293.323 8426627.715 8221872.898 4946643.617 6815956.364 5650995.919 5142286.948 4685069.215 7281085.576 6793407.129 7658142.016 5340446.398 10489533.26 6806562.797 6332947.038 7419638.93 2364447.605 3152254.986 4405175.215 11150830.61 11668411.07 4326308.217 4294096.582 6455393.796 4287771.607 154.0569_26.1 - - - - - 154.0569 26.1 4 154.0615_25.7 31773908.27 53400854.78 29605271.68 28486765.47 16093446.23 15383947.67 5172592.731 6836870.934 11461343.04 11853650.07 11237390.55 30441009 22677244.47 10584592.69 8575357.238 12220396.18 12428815.69 8695367.142 6691985.126 7651608.303 9774876.337 8971601.349 14617996.88 14387593.86 15295070.49 13974605.65 11351126.94 6963534.237 12634004.53 7775087.246 14646541.64 7220881.844 11820270.94 14711801.04 5357393.06 17946917.89 13359163.25 13108905.58 7831103.637 9568856.029 11783704.63 13697041.37 8506253.845 7456345.379 12908458.49 14005773.17 25374851.12 23448352.62 42009811.41 46086177.54 33803875.02 34532464.42 12726775.9 12600465.65 9425406.463 5990005.511 9060832.817 5204081.04 5862623.758 15955091 8916339.606 9211068.284 9169520.936 8189424.275 10237169.26 9293639.86 7076342.712 12752000.32 13613389.38 16233367.88 11454673.43 12592167.46 14829261.59 13149403.6 10252558.7 9710545.067 10213235.62 9610649.344 8893799.985 8537255.102 10898225.09 9055861.881 11382059.84 14613315.61 9510071.624 35608135.28 11765742.98 9325699.27 10342202.85 13747387.95 10514529.86 13055907.24 18766942.37 18472805.63 30561753.77 29113687.69 41113880.15 46479655.24 29615488.15 31321199.91 11413252.85 9849114.436 6904594.929 3933184.163 29814859.8 9987294.763 8999246.078 8010438.134 9058759.177 15270812.71 10786659.43 4736855.014 11524683.33 8015139.565 11858106.21 6170380.711 10580832.73 8596811.765 10130307.23 9949981.306 11577054.39 11961916.88 14756935.43 10800981.86 5839046.903 15962950.48 8547765.474 5043370.136 23223138.58 23994757.71 10845014.01 14703159.6 11094988.38 8182180.229 26053283.81 8626029.874 13686967.9 12114321.95 9336831.063 14341043.66 17257577.18 17249338.19 29007987.3 28048035.67 41160727.78 44005248.09 26541419.48 27476492.21 9882155.625 7614533.997 6083905.847 5350540.832 6410698.961 5457599.682 10011669.55 11758186.28 9172739.443 19968630.73 10177532.46 13053153.91 12138700.12 13446292.72 10158532.43 8402987.899 10482017.1 16658661.19 8725887.947 8713720.219 10148024.72 10573045.55 6704872.567 12946098.19 8967282.136 10742071.64 19224579.23 11659032 12917518.35 11070443.88 14654955.87 13327708.88 21637958.39 14759713.75 10110101.53 8395058.292 15988854.6 14331373.31 16054828.88 29934027.49 27450382.3 41350455.52 40198067.05 154.0615_25.7 C00135;C00135;C00135;C00135 Histidine;alpha-Amino-1H-imidazole-4-propionic acid;3-(Pyrazol-1-yl)-L-alanine;beta-Pyrazol-1-ylalanine;D-Histidine;(R)-alpha-Amino-1H-imidazole-4-propionic acid;L-Histidine;(S)-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 154.0615 25.7 1;1;1;1 154.8682_22.1 908364.2965 316140.5226 1176965.217 721248.2375 566839.5767 641656.5305 623516.5422 447200.6936 2100138.044 470908.2517 461322.7884 545907.5056 465416.1164 440616.0151 375139.6139 378575.1529 420778.4988 374986.4818 1073195.744 385038.3818 1160994.977 445587.6523 1461007.834 353189.4284 421469.479 489364.5621 419940.9243 491172.2244 366349.9846 1427741.969 749633.9926 318612.2601 1234525.269 343399.5375 772171.31 1608352.304 481487.439 290316.5235 1013924.585 282495.9763 285934.2814 455648.6045 317669.5802 335071.819 345773.2101 336114.0725 2706409.987 2418167.428 1817891.02 259047.8831 362224.5941 271834.5913 923715.5099 836896.9117 429183.9722 826499.7996 237352.5301 401514.1194 1185391.318 926869.2063 221354.8179 572417.1104 314561.5489 3443816.947 1233353.381 1910035.72 892578.6795 1411059.921 1201351.589 1238769.833 1298911.399 756899.4363 577376.121 1118195.833 452918.1994 295427.2052 278299.8982 598701.3948 250611.1976 583769.6025 1612989.712 402089.2322 594801.4271 512116.6113 634576.1561 1757126.78 639131.2123 812331.5981 926303.7721 1031611.304 225709.1705 561564.8493 484511.707 530093.8525 328326.8149 310913.4796 245651.9323 546494.5735 435125.7859 555317.7983 1593661.249 1263552.851 806036.6381 765227.4452 895710.8491 1676475.281 1281259.944 3623999.454 1018053.827 359984.2535 1713517.103 681456.5968 486099.0942 368951.9741 777973.767 366244.7377 330964.1917 433158.9966 442438.9178 387088.0622 1899245.049 1278461.368 367616.3243 392653.7689 442352.0707 392236.7526 418127.6954 338030.6327 758440.6372 468771.5834 526236.7188 330521.3459 512323.9495 664730.2781 565112.8132 236556.4348 267669.4389 401546.6212 315917.5425 389406.7323 540758.9158 810476.3261 532237.4101 324948.9011 231669.7833 456735.5368 449501.7959 492694.2557 992385.9196 1013842.37 537280.7144 986398.8084 664429.3482 542601.818 505545.1036 513998.2772 2123235.862 1121761.536 557963.6347 572899.156 653940.835 627463.0792 567557.8128 604536.099 599188.431 587591.1702 490633.6168 1976597.177 764785.8806 459609.5525 435840.7337 514708.5588 429959.8801 472032.2075 499262.6215 508157.9027 520063.1842 470454.1552 477845.3851 2163334.201 474782.256 743421.773 512436.6696 506043.5024 548182.8733 588670.8236 575860.4548 1952902.991 389420.6985 496799.089 439097.4034 154.8682_22.1 - - - - - 154.8682 22.1 4 154.8799_26.3 50245930.93 26092507.04 32798968.08 29788729.33 41754247.15 41989355.68 69248032.77 79058434.33 47453859.8 56549214.75 58261872.9 53617507.24 63504541.92 67374802.97 74373872.02 69811368.92 79806712.44 85623546.29 88577451.63 65966035.45 66398723.81 61505728.61 80563204.85 56946158.19 53745054.79 50249460.71 76520100.29 84327450.39 63775093.22 52210996.31 73216714.45 71410755.24 57772431.19 60324248.81 67264636.53 50930380.66 82489528.76 52749833.41 80029544.66 53980635.11 59417118.62 60877248.32 56715262.39 54644072.65 41490696.7 42105939.95 32257153.67 26522367.45 29562278.39 17325527.77 23069382.53 20698341.09 44218864.5 50241311.17 53593103.56 67288851.02 72902180.05 72868751.56 75555090.94 74208286.62 70726996.35 63565377.51 42709058.91 65581484.41 64852439.8 64929178.72 71083613.68 65849852.82 67235625.03 68955250.04 73523461.22 69494475.36 62504149.77 55237969.17 73713054.21 59793630.66 69882466.11 58812103.14 56578225.11 65940204.5 76908541.91 72192704.38 67599155.98 60069876.2 72735467.16 70187593.06 76880254.29 73301228.17 72968595.61 78376328.37 68404821.07 69622800.05 56304352.51 53534720.7 19567116.14 19187107.19 13181340.2 21592628.88 19883516.13 21122590.98 53514971.97 52453920.82 56663665.66 61430990.45 67694516.38 68601479.28 73520961.76 75256853.63 81677291.92 38469361.88 58473677.88 69142162.02 44562278.36 69686459.05 60184899.09 74100636.62 73154610.18 76123606.08 72137986.72 60697199.7 62936560.3 59321539.55 72299234.92 67050964.18 74228057.52 71784117.96 71231434.89 72915384.24 53520446.96 67555681.03 69544282.95 74284500.12 65886290.66 76293893.88 65915655.45 55987498.89 77599362.18 77369862.62 56434790.78 66225663.47 50419797.09 59717082.04 20527967.48 17106447.8 15654909.37 22367273.3 24438059.03 27056863.71 67516251.97 62143104.39 58731455.58 64373052.93 69756420.76 65636593.73 70248488.79 71774565.37 62873737.08 54309620.75 70072322.09 65942507.43 53731743.99 65753356.3 45890489.82 43803241.01 39895811.82 81693732.87 77258919.88 62846684.74 56539631.97 78165924.24 73994462.51 55763827.11 64013283.75 60673900.36 51247175.44 66145046.3 84075776.35 71266809.56 69563365.02 81479932.3 42734494.73 78457228.11 75616552.97 55863568.84 58605116.06 61429787.47 55649148.92 23866221.96 24674170.3 24882433.29 59581018.54 154.8799_26.3 - - - - - 154.8799 26.3 4 154.8978_29.7 1879631.497 6667361.756 9597390.288 8398529.383 1763491.431 1579651.982 1331594.971 2148845.91 1275536.822 1351945.991 1523099.834 1099996.557 1772214.875 1975694.567 1300363.184 1002194.32 1648636.054 1181458.757 984260.9893 994953.1645 1307915.558 1317520.064 1770289.15 1384174.494 1436788.597 1525842.982 1210466.385 1302223.526 1663456.027 1143276.983 1433510.768 1155655.729 1175467.128 1036350.001 1123219.456 1234645.318 1103482.738 996404.069 1019560.133 944205.5062 1229088.118 928212.7204 694636.2765 883151.5731 1538571.015 1468718.085 7036956.791 7965390.66 7698040.949 7271632.109 9375448.081 9691480.108 2311964.444 2149323.663 1355881.545 1298213.159 1562279.281 1477022.06 1416340.254 1256478.544 1136183.163 1311168.872 934842.7256 1220044.579 1315451.76 1522182.535 1635544.865 1117106.42 1359128.349 1348366.961 1329701.694 1240130.724 1739876.9 1432758.796 1295993.437 1268957.524 1140897.458 1165685.361 1698144.214 947239.0884 1414341.38 1125560.969 1271831.749 1248785.869 1266717.872 2016466.364 1025392.88 1282084.9 1110794.118 903349.6892 1226533.366 931999.6824 1203453.731 1151526.08 8054021.913 7510570.538 5491994.75 6088322.542 8958789.105 9048974.23 1088773.106 1110650.242 918089.6573 1114119.468 1644899.089 1301971.22 931823.4224 2064960.919 1075395.394 1048241.653 456427.4173 1554113.898 558001.4592 1368846.622 986913.1847 1836894.295 1102332.233 1139593.021 824312.9012 1290087.496 1213528.882 802520.2927 1258603.303 1679706.18 2808229.339 806667.7342 884224.3335 1347722.261 1683960.477 2721366.314 857995.2144 1670104.306 3828269.907 2570638.591 2163815.321 996924.1406 1257504.841 1187943.29 844875.8703 1350276.036 570194.9853 1773024.811 8538212.533 7676000.816 5246216.866 6157377.035 7099883.228 7779823.486 1357889.198 1357077.424 1074061.977 1413847.724 867818.4057 988510.4933 804753.4313 2837161.626 815326.894 2926192.792 2348945.914 705647.7597 685962.871 2267629.937 1487331.337 628392.7614 666089.3778 1465406.066 960422.5009 1079338.328 1532355.73 1859541.219 1985173.267 1113683.345 1043127.676 1292312.546 474347.9423 2917979.701 3127926.043 840766.6824 1578868.902 1428765.072 825760.3108 1638953.151 1001465.791 1503820.857 822900.6305 879307.7965 1418751.089 8329757.902 7443524.459 6436072.172 1215765.167 154.8978_29.7 - - - - - 154.8978 29.7 4 154.9115_118.6 1306039.684 970758.4574 445119.0185 408043.4127 654192.898 709497.9009 849123.3501 721794.1567 975718.2437 735169.833 665118.4611 716821.3162 719390.5492 751593.6688 720653.5446 559460.8985 797474.3436 733474.4167 911807.2487 547130.3754 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823508.3542 874622.2553 914615.7636 838198.5691 838835.4962 711154.7073 819058.4445 976405.7238 609340.935 547319.3151 828516.1455 754084.2139 0 783576.7314 822498.4715 841558.4554 1308299.87 1367005.233 948681.2313 936017.5362 838153.1135 752816.9317 735666.0861 751603.3199 543444.2646 650435.0547 669943.0235 837212.2358 798518.6868 1032409.852 743704.9859 902950.2677 918998.4938 965289.1646 756382.555 937150.4595 1016904.173 1006577.155 1028051.584 973069.2043 962502.3119 437862.2249 760978.8611 523885.4137 1137938.462 254795.8503 806027.9381 553865.3793 739336.2965 454206.4311 682711.1156 616741.6144 875150.1832 798106.0411 935853.692 676694.61 802916.3873 731313.0981 748327.533 830046.042 852583.7161 883938.6067 424441.6785 552343.9665 522171.0659 798336.3862 568811.1215 852935.3287 789181.6384 877968.3383 784429.0886 581291.7925 923731.5692 774071.544 1376099.147 710067.1222 974956.67 438080.5904 911079.8207 898281.3743 816200.1137 724730.3974 1042388.947 684292.4265 962987.7603 1017578.506 696781.7144 154.9115_118.6 - - - - - 154.9115 118.6 4 154.918_35.8 59769962.15 18671310.67 15530751.99 14182727.56 42048003.46 41108671.6 12057420.98 21023588.59 52090327.92 15984898.3 24853583.37 11773864.81 37841078.07 17028125.38 22912358.78 26885231.39 24602868.86 13776036.79 36466303.25 5526867.343 35822532.15 30942333.64 16125016.6 18168894.87 46076782.24 45666446.83 26266037.45 34522946.09 11937516.15 14356685.3 16698049.04 17095588.51 36530363.48 29018675.94 21526352.9 55689742.3 6701834.678 11286991.79 10506845.33 19773607.03 17793164.27 26078339.34 25276453.5 22956767.57 37044476.9 39849809.29 13467087.27 13945184.05 18106759.06 26279014.15 23293900.15 23518460.3 19276890.52 18656188.07 33171752.09 14855964.83 16796166.41 20248772.14 20195911.23 19147875.72 10317536.38 17966343.93 41117340.41 46884616.89 18890006.37 12988727.06 14595159.42 19065593.72 60905493.7 21244035.55 17201975.17 24416079.76 17786966.69 15548133.8 34428808.68 60066280.33 26481622.84 11983454.88 10178062.81 31632436.74 12571045.09 9190874.801 25919524.92 28983818.66 24682151.51 26411557.38 25048040.23 26139600.61 15482202.53 15865206 10008761.34 38922453.1 48985147.56 48390675.63 20930972.01 21090573.29 23584925.9 19500538.16 18114101.27 17654948.22 15143704.84 14570259.85 20700537.43 37201527.58 31415561.72 17131376.53 19686066.51 18444602.44 23132107.66 46149742.54 50282177.9 12375298.45 28508665.44 24610932.96 17523685.3 20766633.05 17839967.28 25636349.02 21094871.54 17457035.69 14653240.51 14094327.03 18960612.64 14988068.34 36740216.54 75493941.89 16637722.64 53181931.13 48607922.49 46101589.75 20238469.66 19931606.39 32914258.02 9792004.26 42312939.52 12885055.85 18088777.17 15437084.02 17035510.18 16818585.47 30876652.47 32853629.06 16937074.88 16550001.48 17848227.25 18653963.82 16923171.07 17219690.88 12320303.2 11502183.84 21240214 8575423.906 26913740.01 9243176.867 20242172.95 28030700.88 14960274.32 15480822.21 20511904.08 36225279.68 18775435.24 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3718148.567 1555584.102 145659.5358 1241985.19 1322018.274 3434331.327 304548.3927 1954670.001 191928.4897 133228.9116 127942.4336 121484.7342 2015704.411 135300.0481 122774.6759 128014.3507 194798.7051 131306.9365 2561494.355 2101867.952 2139000.009 1962469.287 2796826.57 2641137.935 0 0 1887104.271 0 1849183.778 0 0 0 0 2984355.631 3345135.774 0 0 0 0 0 0 0 2867131.913 0 0 0 3623389.153 0 0 3605657.178 2826837.313 0 2639434.412 1766486.052 2497795.627 2451377.772 976614.6152 0 0 0 0 0 0 2077811.353 2031659.975 1991741.347 2193038.369 154.9958_19.7 - - - - - 154.9958 19.7 4 155.001_281 571295061.7 235907887.9 183289965.3 147302542.8 123466977.9 120965478 109333903.5 0 92531293.44 88191043.3 44491292.81 90970552.69 0 40813469.07 31954938.52 46847835.16 44307697.29 0 51866822.25 31884456.55 0 88565748.32 44255361.12 40964199.4 126015264.4 116672370.6 40935176.62 50135705.15 40556535.26 49158789.43 41340133.14 35619016.39 53683021.14 0 34938204.2 54873938.7 43250197.6 53874710.55 38591899.21 52056948.52 54082669.65 47455414.14 33973995.19 53266343.05 179590812.4 102028750.2 52392904.02 130465971.2 86489851.44 222004037.7 206862971.1 123838262.3 248674931.5 168879451.1 0 52442742.39 45065532.36 0 56090373.99 61807005.66 40259448.23 64330232.7 0 30640914.19 234246119.6 251066163.8 13111299.73 0 70981935.66 0 0 43570519.22 11472895.51 174859266.3 0 58815169.92 37269317.33 21602514.7 23180066.54 30204543.81 40541260.91 27405983.61 48627986.76 41644301.92 0 30064736.57 0 0 0 0 0 0 0 174180373.9 79312206.13 128024720.3 50858234.29 260943645.4 251905572.8 158918059.8 155700740 150286844.1 303925249 0 0 60874709.74 0 60074452.74 51608862.96 0 9053810.839 29285225.14 0 1454075.916 46984417.03 0 0 0 0 0 330591363.1 52943352.69 0 0 0 0 0 0 0 59032073.93 0 0 0 42145505.79 0 0 0 0 0 0 33924493.38 114075822.5 73461997.27 99852870.26 137894870.2 167040264.7 16485016.21 100891905.6 199886530.9 258235320.8 0 0 0 0 88805170.79 0 55416910.64 64841507.89 66028365.19 0 76637729.84 78758722.23 78342950.15 0 0 0 45547550.86 0 0 66318595.73 64012852.11 43706634.47 54523799.1 64911543.6 0 40140837.99 78216290.05 0 0 0 76978940.94 74910658.49 69271996.09 0 56525376.6 58245819.47 13112884.87 122450191.1 47213087.37 163609476.6 106929220 155.001_281 C19675 (R)-23-Dihydroxypropane-1-sulfonate M-H Unique NA 155.001 281 3 155.0091_199.4 5852909.693 2720122.338 4260226.038 2533065.994 4010269.151 4919179.421 2967167.169 1592450.26 2349818.212 955078.9348 1554101.528 1370628.668 1472033.277 946399.8278 1197991.219 2102034.748 1720348.685 1133973.533 1470200.958 2405863.09 1158793.534 1666877.295 3277827.716 2203816.599 3140900.839 2343903.434 2265588.585 2343557.259 1754734.154 1522782.182 2087849.172 1476908.261 864658.7315 1534385.392 791947.9894 1345314.765 1244711.558 1137546.872 2267103.26 1048712.988 2272416.352 2529082.444 1245584.604 2787320.906 3723513.713 5407983.886 4668954.978 1441245.241 1807624.78 1892279.3 2510646.887 2798690.715 1870523.387 4636122.758 1570597.197 1126166.802 1745353.844 1092851.162 2562607.451 1121000.085 3029036.217 4118555.859 935431.392 988082.3927 4270702.826 2735434.239 1163310.651 1135700.561 3408016.635 1260688.393 2178153.962 1245821.26 4408099.25 5402214.95 2167362.573 599178.1816 2077847.118 3041689.893 3356269.644 1067809.9 261289.562 1677165.581 889261.4571 3330657.687 1994604.409 3254156.183 1042426.222 2830397.905 3259730.438 5012431.413 1427172.762 2127787.492 2547130.76 1339038.18 2599075.569 3239242.134 326644.481 2479706.531 3197881.873 3457125.513 2522165.526 5449661.114 3338101.933 2271139.447 1954963.748 986918.2721 2762592.501 867933.213 749168.2741 977290.5267 3890033.655 2658236.634 2290305.317 2426445.606 1641267.86 860450.3822 4118013.144 1380701.14 2679734.207 766069.4215 2309617.725 1509317.404 2996009.904 1442592.98 5090579.89 1514976.695 4009007.394 1206690.106 914472.9235 2755701.794 2622467.093 2366937.982 2545723.739 982916.4859 1660401.656 1751073.276 2082770.283 1338192.775 1211998.777 2866552.152 1232916.49 1682980.648 918126.6052 2837067.987 6174602.638 1532281.113 3777272.855 1720374.507 3282642.758 6675085.052 5048575.486 4620718.417 3453748.611 1835560.207 2100847.134 608595.6878 572763.1048 477048.4909 2449236.265 3136609.048 1008442.564 248255.1515 1556596.673 2100153.18 2175144.999 1565701.08 1124176.46 2832089.187 2429360.603 609600.5254 2070021.383 1119835.662 2298084.801 2275610.395 3117968.368 1153354.226 1362269.64 3559255.298 1424819.332 2305224.807 2822423.38 2754033.305 3496797.161 2229563.682 3429091.482 2140297.887 1459967.016 2557566.81 819046.1513 1708391.788 5940300.789 155.0091_199.4 C00295;C03030 Orotate;Orotic acid;Uracil-6-carboxylic acid;Uracil 5-carboxylate;Uracil 5-carboxylic acid;5-Carboxyuracil M-H;M-H Multiple InChIKey=PXQPEWDEAKTCGB-UHFFFAOYSA-N;NA 155.0091 199.4 3;3 155.0361_234.6 1548724.686 357223.7018 302423.7842 143955.8744 393539.2885 775532.5309 858456.1681 550024.539 416555.5765 640035.9622 284021.2798 550952.2899 449438.293 327340.905 298219.1329 593896.589 598695.5387 696725.5718 385236.7829 549541.6476 380245.7523 744606.7348 263404.8507 608350.6781 357073.1103 534734.5138 411645.9883 524269.9454 431405.3523 606555.874 630447.2828 630644.7419 818844.4729 841362.1189 730556.0156 702896.3634 578737.563 530410.004 604794.1078 601837.5984 709428.6513 817104.604 598558.3929 697686.3606 921846.7127 790710.765 0 0 0 0 0 0 265106.9134 243461.9195 523244.8655 567885.887 613134.0338 597540.7525 483034.3846 551721.476 706818.1638 739958.4289 704800.6977 1246675.624 1168396.57 928414.4407 511986.4794 686314.4009 564535.8992 720095.0444 563538.9933 541488.4494 694143.2662 532986.2955 499861.457 653868.6789 672084.8375 394747.8762 651085.0214 652839.8912 573461.4296 690472.0608 689179.3055 753605.2069 768930.407 605859.1575 744069.1231 525780.325 757687.7903 535794.2928 664879.2098 542756.1791 734158.6854 629156.5195 0 0 0 0 0 12617.0998 499241.7499 675917.9441 370364.8948 642485.1986 419414.4135 468332.9643 843001.5618 507598.108 587063.4541 741677.1875 553807.881 755281.2415 514461.6302 696332.3353 335984.4594 793601.0222 797106.5774 568786.7669 328255.3516 769834.6475 639194.3778 809763.6063 791701.3211 797240.2047 753334.3387 775962.8872 782290.903 563759.4563 667434.2745 469393.3399 617756.5081 640787.268 513655.2128 683912.312 665201.5024 376960.4976 693807.3782 872235.3529 596855.142 716090.2243 849049.6917 788415.1539 0 182808.3825 270760.3899 107947.3062 186464.7816 0 229344.9209 874082.5836 653589.5232 666434.1477 547607.2099 458909.2235 607093.3842 519151.359 750612.4264 682447.4438 633142.9484 757107.152 524703.8341 506092.7062 744224.2769 845230.7948 625190.0264 768898.5699 343271.1046 805912.3452 628981.512 728596.6991 555529.4729 778903.887 665662.4191 830600.0696 691235.4561 847675.6241 696707.6341 211625.8213 1036515.255 818676.9645 785555.4111 790553.1059 585032.6906 565736.2629 635664.8629 801507.9734 866996.8708 0 279856.2095 340763.2055 216668.6285 155.0361_234.6 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;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 155.0361 234.6 3;3;3;3;3;3;3;3;3;3 155.0454_20.7 0 1386284.854 1389260.772 1029163.635 203246.2821 240795.9926 0 0 8397709.356 54659.0912 28003.28715 225235.5228 199640.0155 83953.91965 33454.07001 27248.44729 160534.2123 39345.09039 14328.3737 7537.558608 1099300.753 35521.1629 40650.82731 72985.13511 197390.2429 130777.3116 48716.62785 70509.24208 1949319.023 76559.16408 0 12812.40651 1550376.499 33134.66632 0 229977.6501 121735.9237 31785.26004 0 3894022.906 15496.81505 174586.6028 0 5734.65396 110332.2746 142646.4625 683958.8949 1511143.917 570797.963 1485568.976 2846662.526 2732256.748 0 0 0 0 0 0 4941.351944 129660.8588 0 0 92540.69427 0 134698.342 4176752.339 0 0 263321.9585 99957.99129 0 107954.4545 0 66565.72065 146968.4866 0 0 0 0 55787.99656 0 0 14498.19605 225387.473 0 4086594.862 59269.6095 0 9514.239149 297463.2961 0 105790.2493 104561.2501 83427.39647 2647407.694 0 3166628.709 2190177.048 1436740.172 950295.9359 182135.0535 87650.1755 127172.7957 94470.11644 266580.2668 90521.17227 101338.7662 95592.18415 99988.68474 754773.961 361904.1365 0 147576.8505 81478.62662 495043.6999 85502.04587 79492.15381 92400.34449 3257011.424 123589.5206 79586.74775 71790.15963 142836.035 116715.5764 277015.9553 148791.7473 77453.44255 8468163.879 280575.5819 271009.9458 128671.1214 128794.3053 290012.7396 108228.9467 267871.7565 87057.90446 92558.47168 316061.7232 91768.54166 104128.9346 162444.6888 146181.2368 902161.2077 640667.5461 553094.0264 629742.832 1999464.991 750561.2096 36874.6851 38750.218 76826.29742 29056.81961 47004.86403 180038.1387 123085.6836 95159.80413 84280.33254 113948.0413 55294.02908 270823.3663 228376.4898 256800.3635 211902.177 94682.52128 50354.58881 427731.5995 47885.32893 52917.05002 37518.11945 273869.0937 165285.8643 90652.54187 0 7577166.827 101803.1028 309722.6091 179243.5111 71112.94094 134433.6932 184785.8834 134247.2906 107710.4561 80050.14287 148143.2634 289343.0456 146565.5145 167706.3373 2625817.038 1172323.684 3168642.746 858579.4779 155.0454_20.7 C03680;C03817;C05568;C19481 4-Imidazolone-5-propanoate;4-Imidazolone-5-propionic acid;45-Dihydro-4-oxo-5-imidazolepropanoate;(S)-3-(Imidazol-5-yl)lactate;Imidazole lactate;Imidazole lactic acid;2-Hydroxy-3-(1H-imidazol-5-yl)-propanoic acid;N-Nitrosoguvacine M-H;M-H;M-H;M-H Multiple InChIKey=HEXMLHKQVUFYME-UHFFFAOYSA-N;NA;NA;NA 155.0454 20.7 3;3;3;3 155.0706_209 725246.263 947902.8938 949578.3719 368165.1995 1178373.952 858539.8929 830878.5013 611656.0369 510409.8512 236102.6514 406633.2271 679292.0759 515979.1321 634658.5812 608480.035 493007.9821 387573.5581 474702.3849 639831.6238 584501.2207 380075.2066 790026.9483 684766.8692 660112.9258 478800.0979 473718.1901 277564.1065 525128.8827 490063.3223 483512.5898 431450.8474 489102.2922 627032.2143 429248.9819 513746.482 571576.5389 417805.3167 479500.2204 411103.7089 530745.1025 691042.6733 619774.9585 595531.5789 729687.7889 837765.1219 481336.3275 447141.8817 732926.5794 891796.1684 777905.321 262725.6904 712372.4213 500521.507 413923.2369 794729.0444 821160.7777 503692.126 566622.8311 480596.3219 404445.6553 676232.5821 736948.1307 789480.6736 1248480.018 909937.8058 764056.2708 413292.6316 647542.3173 560181.1938 464473.5742 389581.6916 658705.1528 840829.353 860332.618 568091.8168 622119.1278 663440.0005 681531.0009 653592.9733 922788.0184 376622.5866 886056.7024 500940.394 505393.7593 467025.1142 296335.5255 311545.8823 586130.646 448392.9883 516919.0639 505271.8241 501863.7044 212800.4986 468262.3623 660042.4971 393892.4959 614849.4229 238012.1473 749122.5477 440561.6116 410316.2076 756958.1782 625399.8549 429963.9013 588489.6397 306772.7742 559618.5929 445016.9116 708621.2087 960417.2614 639929.3188 563092.482 731643.5048 664017.4195 1089091.688 511152.1689 316332.9385 488922.2571 718489.1618 660964.7351 618306.5834 806551.8882 538077.1963 314695.8534 884343.7867 806178.0356 747189.8937 604062.3778 793672.8749 339319.3386 591878.7533 766676.0555 443585.6555 415374.1016 520846.3702 561231.62 597242.9086 317825.6759 523154.0224 452392.7683 428155.3557 677236.6807 811633.0764 497603.3521 643040.8114 479166.1348 452564.4342 595395.6297 578399.2713 225848.8637 661601.8059 422840.3905 803317.5638 1005826.701 689815.4299 767216.8057 905165.8924 968540.2617 628336.1648 663351.2742 709695.4505 453493.0462 667019.7515 555859.9265 491896.0266 835770.4396 827323.5639 675494.5775 267256.1338 482515.7579 555820.2077 334298.6125 417386.7716 665207.0272 599843.7733 472364.6493 402067.0636 466629.6885 347424.5896 724771.3289 631763.3867 730712.2393 614045.1014 872799.8097 634261.2612 462037.0124 772169.158 482793.4221 458711.6619 407268.0265 320961.1694 155.0706_209 C07345 Betaine aldehyde hydrate M+Cl Unique NA 155.0706 209 4 155.107_126.9 604697.239 1180831.659 752511.5022 437270.3703 1061433.679 943856.9721 512533.0503 661066.2642 661511.6899 345649.1205 347499.6863 289428.8703 453025.3608 497921.2378 416161.2784 387176.8753 394674.4675 500980.7611 245126.5516 293172.142 246801.6194 356783.8633 359308.6702 298743.3677 224422.9294 354965.4165 141279.2853 353700.4435 368155.2586 221351.5863 409541.1761 334037.2185 128154.7089 295632.711 151619.5336 249546.12 110289.3746 397497.8523 173271.5644 126558.7822 345029.867 398624.5852 121095.7332 167642.0107 361959.6404 254654.3188 242420.3368 468781.6359 737685.6489 547533.4776 489309.5869 516105.7267 261363.4746 304079.5537 291897.8623 576619.1229 340183.9617 414714.7386 477445.455 297225.8659 423742.0996 355610.6347 401525.8103 481123.9682 1323291.418 878313.7248 696614.8964 596646.6304 578863.5825 481311.2863 343915.215 225654.4071 530174.0288 156642.4493 264181.4997 357099.6667 580590.7141 271844.6143 335788.4916 311269.2669 161121.8558 204720.9459 297652.5427 241616.5945 225732.468 270166.4456 200021.626 330283.662 277582.7872 316546.0693 307386.3685 292723.7966 364601.3435 307906.2147 538463.309 334758.8716 377363.0355 570126.4713 0 694718.5907 234532.2493 309089.9101 182463.2916 543103.8034 289203.9384 418320.2908 371891.7561 377201.5663 209847.6603 361474.3422 463266.8796 536690.5086 523645.4928 517368.444 365918.0169 176185.1615 331530.4947 307100.2857 668566.3834 495094.3824 459932.6367 431818.3786 194987.653 439965.0255 399245.848 162862.2471 262130.9892 468622.6457 576354.3202 284664.0264 326426.1349 722851.7719 181889.112 289201.2352 712151.5934 276295.7094 347936.2456 347834.0611 374349.0504 149908.6027 284560.2199 342282.5764 458849.1564 425541.0595 1062808.3 485463.468 1334422.144 253144.2154 615753.6591 597188.7433 300437.137 228189.2336 610664.8039 340704.0075 223471.7351 473873.9195 443578.1252 560485.8259 199632.2858 428788.6701 521929.5359 246574.8064 226800.5443 217564.6279 377387.4312 0 101015.613 388932.144 496456.9938 390997.9989 442455.7699 181724.7982 497773.7996 417324.8566 243023.037 265617.8075 170470.0556 318320.2573 265105.6081 304736.4935 365865.1362 452731.4367 210891.9018 423284.1098 189996.9902 335079.073 301347.0099 127698.2324 684596.9712 792542.3996 626925.0657 155.107_126.9 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 155.107 126.9 3;3;3 155.107_188.1 3943059.969 1514610.339 1998839.032 2030085.766 1442998.477 1330171.935 1339034.076 1371453.334 2394851.701 979140.6113 1411596.838 912223.6903 844572.6438 1201537.918 1180486.293 1013837.966 933185.9734 772774.9427 752604.2685 992346.0971 822434.6056 893816.5332 546411.05 556270.4935 492185.7269 757749.8415 1019556.527 800400.4532 1086894.993 953842.14 764617.6083 895740.2651 704757.9877 1004613.841 816915.9675 727909.7192 936664.9893 834388.3844 453032.5998 804986.6596 793319.8362 870063.1882 806423.7449 682795.401 837705.3387 614786.7569 249260.6103 337484.2531 591560.2277 699675.8859 775061.6028 660423.1875 923451.1055 706664.014 1213166.541 1007087.12 1179277.002 892469.8959 760283.4582 489697.5006 579089.9894 1738563.178 1268152.134 3417026.089 3633391.045 1897365.93 2081504.46 1737812.149 1343994.176 807336.0625 1114274.583 1039773.826 1308078.159 903516.0659 935223.7221 702943.3415 1237242.128 851817.142 952998.0704 972136.59 795846 631531.183 730540.6832 690300.7408 832446.9281 802221.8333 864488.2806 768317.3189 1024697.304 735817.6636 529160.1366 824016.9264 888046.2289 550187.5303 567853.0953 652400.9115 270382.6801 671690.2698 215681.7589 0 1159424.479 1493322.797 1623555.896 1016687.429 1293497.775 1462698.461 1213610.451 1000440.16 1302826.57 1197544.557 1754843.009 1243570.109 1421591.886 1251050.19 1647699.899 1650747.582 1344311.92 835216.2485 1376925.554 1276164.441 1328198.678 972181.7116 685240.2229 1496516.891 793969.0902 1436927.91 1018925.845 1531544.125 1902730.673 1393933.651 1241371.028 1266158.949 810681.8158 0 1248993.878 868533.1662 542215.8141 1504985.43 912415.7256 1807155.501 1153018.808 1563585.59 709494.9447 507190.7661 668306.7879 1278897.567 763446.8723 165862.9718 1790372.329 1039607.859 240114.8681 1340272.872 3382169.11 1352021.93 1438677.364 1501291.746 1452842.085 1826935.854 1356614.041 1038465.543 1181432.797 0 867257.2079 892382.1166 1122499.361 539077.4938 1103865.16 944197.243 1422050.616 880406.6112 1249198.69 867530.6919 633570.897 1349034.773 1401509.755 869485.3965 801984.9248 0 990350.5128 1032772.776 1264167.735 1148059.358 1210273.258 1349414.089 1255036.597 1862402.756 1222764.821 707248.2755 965421.8138 734523.4263 1040246.212 155.107_188.1 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 155.107 188.1 3;3;3 155.1434_180.9 661065.3374 128406.8773 87179.45976 129286.3612 0 0 0 0 406496.4288 0 0 0 0 0 0 0 0 0 0 0 377076.9698 317115.0244 0 464926.1938 378167.4597 0 0 0 317867.671 0 367944.6765 0 201822.55 0 0 0 0 0 250046.6773 223266.0599 0 0 0 207852.2951 194177.4303 288258.0533 139894.5275 0 0 0 0 0 0 0 0 0 270929.8283 394529.4124 0 311163.482 209171.5103 624678.9526 1499484.74 477714.4384 147683.0747 420309.616 287362.1035 330296.4574 366564.9567 334038.2285 365041.6085 279880.1694 428986.3225 202843.6117 276981.4124 272656.3254 182403.3012 352376.163 334151.1932 133929.5233 310210.9874 356133.8804 274101.1478 479001.4051 293279.6843 245472.9744 180494.5597 142090.3176 151024.3102 246792.6378 130592.5759 415656.2213 176271.8512 118216.8453 163220.7446 268235.2922 0 0 0 41596.69873 301747.125 449039.3866 414618.4781 237938.5484 312660.4187 227975.2124 338004.9597 456878.4077 417160.0972 293536.4669 304502.1205 110796.5708 579395.3943 520553.132 603936.8215 579762.7008 472634.7929 400706.1053 467309.8331 395026.0432 444124.2511 308620.2442 385242.6205 69810.20648 142462.4839 242943.4437 372789.041 556579.0873 378824.796 307872.8365 463092.3043 355638.4266 287997.3434 251874.5421 163448.1638 242848.9597 267770.6848 118843.063 228213.3908 486781.0135 324631.5393 164920.5392 53816.82399 0 0 0 91066.48716 71030.32312 496477.0136 444143.1753 560072.6578 314289.9178 892054.1541 538141.2462 619311.302 183453.6838 194444.7401 458821.9453 190971.9015 256585.0617 317005.3471 384110.907 482544.0986 528802.6251 220774.7126 324925.7229 398529.6193 332458.7715 39350.02707 413055.2519 246803.5839 464748.0861 365171.1928 313800.499 280978.3982 228030.8032 139014.1811 152003.9561 44075.21208 265513.592 120882.577 322736.2722 125808.1512 473164.089 437280.2752 400541.7894 289605.9997 61749.81833 44865.55963 350573.3028 287422.5848 155.1434_180.9 C00400;C00553;C09849;C11386;C12307 (-)-Menthol;L-Menthol;()-Neomenthol;beta-Citronellol;(R)-()-Citronellol;(-)-Citronellol;Decanal;1-Decanal M-H;M-H;M-H;M-H;M-H Multiple InChIKey=NOOLISFMXDJSKH-KXUCPTDWSA-N;InChIKey=NOOLISFMXDJSKH-UTLUCORTSA-N;InChIKey=QMVPMAAFGQKVCJ-SNVBAGLBSA-N;InChIKey=QMVPMAAFGQKVCJ-JTQLQIEISA-N;InChIKey=KSMVZQYAVGTKIV-UHFFFAOYSA-N 155.1434 180.9 3;3;3;3;3 155.8649_33.6 4812960.924 3007440.137 2893466.365 6329421.048 2235997.205 3826435.943 5663713.601 5775890.313 5740076.99 3138735.08 3566737.923 3186118.925 4876158.01 4771574.323 3662292.383 3500218.054 3603972.436 4431268.248 5601550.714 3006353.671 5462479.259 4286139.499 4790403.424 4220702.203 4157361.942 4529502.73 4232129.55 4987587.43 3463401.67 7125189.071 4705885.984 3952922.694 6277759.454 2956896.98 5773696.809 8241912.799 4460982.019 2778361.089 6304300.29 4298440.077 3922459.685 5143744.303 2980376.919 3524782.513 2668405.96 1892688.616 4951382.112 3159372.083 2329177.454 1798817.401 2328444.631 3494178.334 5153811.275 4688022.466 3997026.491 2688714.047 2875228.83 4621677.527 5087724.216 3155124.585 2630477.314 3951454.046 3193624.937 8571498.423 6610104.154 7357751.299 5341662.622 4329831.708 6865685.396 7574082.745 5116230.041 5853562.3 5587202.478 4334766.952 4959318.45 3925131.011 3835171.081 3699904.856 3283469.096 3649459.34 5520080.531 4806276.282 4606159.105 4353513.16 4020195.246 5681479.291 5354458.606 4338304.377 4007488.999 3568462.724 3248479.217 4437424.552 4069554.726 5289110.578 4150819.941 5884737.885 1301627.286 5106284.283 3911346.993 5399184.491 5197736.193 4892222.797 4452515.576 4648566.049 4577174.63 6337622.303 7199522.806 6963366.547 7623398.059 4440439.451 6285059.289 5136856.897 4072700.302 3480711.062 4083004.078 4027104.714 4349841.324 4377695.03 4716616.318 3662026.887 5346802.231 4896701.257 4156384.99 3111476.293 2603354.095 3789001.751 4801573.083 4378849.136 2655489.218 2670013.119 3324990.718 2958232.519 4411277.278 5580134.41 4253597.434 2376518.262 4220451.475 5463376.144 1424876.213 3304749.073 4643102.64 4426011.926 2041176.862 2766610.919 2356435.777 3726413.849 4287918.538 3043941.472 6354386.919 5375336.173 3819434.907 6185208.289 5491464.696 6540191.493 4684320.845 5256031.283 6606510.465 5357409.673 3906989.622 6096202.152 1717363.744 3908351.097 2169033.769 3471553.861 2311131.716 5769007.352 4410128.317 5524455.326 5411665.075 3987463.439 4491535.133 2899444.793 4937518.852 3346777.722 2577042.141 5335630.975 4092417.644 4348677.13 3881338.079 4729709.894 1551206.525 5637055.052 3929731.165 3004443.154 2028294.434 4983481.52 3921669.841 5806392.726 3376552.327 2980520.03 2122965.208 155.8649_33.6 - - - - - 155.8649 33.6 4 155.9103_30.6 0 0 0 0 0 0 4509181.209 9082728.486 579196.0607 2545121.35 641465.0437 781424.1612 1543586.41 840240.2775 2330970.731 1207430.479 1725657.533 1667857.614 1404802.191 887580.9519 1094302.907 726695.9287 7989342.972 1204689.756 0 1234360.021 1087184.23 1670168.636 2443289.965 832893.1893 1187682.65 1420704.108 707818.3085 1514547.031 2003544.433 1335473.223 584402.3759 1100338.643 889356.3305 1647197.623 3204941.997 1041233.41 2285136.872 0 0 0 0 0 0 0 0 0 964614.6019 1088333.457 3110985.047 3910364.13 4388354.956 1036659.268 428768.3294 531212.1381 4744807.769 174372.8535 590118.2892 1842700.536 1782712.365 1157030.737 4784134.716 2650439.937 1568376.3 563330.5456 6735213.146 922996.8285 258583.4908 597729.5952 365110.204 844708.0194 1832546.357 3048202.975 4822190.227 3608931.364 744992.6816 706825.6588 378244.1366 707925.4996 435774.4683 77795.37178 5097140.761 1286937.724 408733.6594 1785439.563 1012161.841 626651.3356 1947644.7 0 0 0 0 0 0 0 408604.7293 328416.5984 4283025.453 2801428.226 477310.3247 559150.2161 1752766.733 1822512.219 2021544.435 0 0 830448.9383 0 2538326.543 953037.7835 854938.1566 1090579.231 1897403.084 1882378.384 465089.5078 2463737.046 1324013.873 2650083.896 4701797.815 0 2674240.983 1412591.063 930871.5562 0 3596621.263 0 1091553.513 1820761.204 1095073.327 0 3355901.619 2426637.442 3425866.763 949912.1037 0 3561649.746 2137785.791 0 0 0 0 0 0 0 1348027.952 1635505.944 5944942.746 3117779.292 597409.9891 1222494.639 2777223.889 0 896872.7826 4084795.224 2192607.002 0 0 0 2557525.551 0 1265477.425 1698294.211 985944.9947 3273985.896 3131765.253 1447223.241 0 739983.9951 0 0 0 0 2352745.99 0 0 0 0 0 0 0 0 0 0 0 0 0 155.9103_30.6 - - - - - 155.9103 30.6 4 155.9461_230.5 1629025.274 1385138.877 422612.7375 0 634100.2858 772439.1782 817323.0964 1176026.786 591567.2522 708887.5314 889918.0907 707425.6158 468166.6485 494966.9823 991037.8571 1117044.403 1095088.92 1434989.265 1582655.801 878645.1665 902240.4837 844557.6502 1872343.39 709044.2985 645630.1339 681337.5771 755377.0683 913158.1935 787299.7054 627207.5094 968305.3811 930615.9537 1020033.553 559825.6438 1207674.459 892736.7884 860596.4192 1107994.213 1159962.511 408216.2907 916028.5248 781614.4091 861115.2437 729364.3027 992968.2077 721298.8834 1429784.845 546747.4094 0 405988.7211 0 345128.147 593898.6366 1921347.045 532677.5621 778548.0504 599818.2185 828559.5827 649650.2463 766569.7842 570837.4575 541710.8153 682085.5202 920754.9487 1598556.429 3080341.849 1002138.014 854592.0768 697627.3037 640061.6679 558480.388 559302.2584 977286.3998 899645.8136 1007704.282 698791.9138 622609.8696 710753.9108 880586.8803 767934.5066 1012006.425 725454.843 749243.8017 846116.0468 768217.3211 985108.9466 1314172.459 885011.5855 798332.0517 573166.1355 2263635.865 656567.9492 1015338.376 958745.6436 0 0 1342375.955 880959.3146 0 576240.1419 88912.04824 271102.4726 0 950141.4518 846354.2811 1162286.371 535262.6072 1215672.399 1361265.539 1231076.14 1141626.872 1696603.891 839783.1178 293021.066 661715.7189 947039.8915 1198227.08 290489.8145 758015.4483 1088954.855 1512340.579 1309613.862 1101207.933 1308288.998 836932.0249 1239262.277 773635.4193 0 1134925.069 1197156.738 749991.0339 1146962.366 2639043.044 780784.0989 1082293.596 1008042.198 1159672.231 739440.7738 605446.1631 1123679.717 1046330.363 1378213.978 0 0 1039179.431 404341.7912 44745.46793 359789.0304 1453343.803 653150.5719 517315.1945 880487.4569 689017.9474 1543295.924 2237578.193 1043575.078 948936.6835 726508.9018 690521.346 861816.5525 1046642.6 595838.2334 943287.9498 778262.1974 1070927.175 1044923.741 1192273.444 900191.2015 1374685.593 1641449.786 703277.7477 1434367.747 1165714.207 587332.6104 604752.9271 432995.0386 1297566.099 969441.5462 1804199.987 802442.853 848397.507 792250.639 699275.4603 624035.1508 1047357.585 1218525.751 1226757.22 584142.8748 237650.9175 70250.776 414766.9978 155.9461_230.5 - - - - - 155.9461 230.5 4 155.9462_172.5 21979623.87 11435412.88 11585380.63 11366762.5 5802427.346 5186327.559 3624584.452 6526305.517 12985308.73 5713384.677 8422903.466 11433650.41 11759499.23 11859986.83 12955054.36 10496316.42 11586917.28 9997812.969 9277234.443 13620749.54 9582624.01 11240801.28 15723700.97 9513998.028 9143100.425 12225289.16 10806008.61 6615032.031 13088228.49 8137370.435 13725359.11 13667782.47 13527312.88 10102494.69 13941601.14 9172092.245 14416221.09 14608852.18 15865964.7 15586881.97 16151067.88 13937999.35 12392041.18 13858691.57 14391972.65 14921439.6 14870248.9 10565807.29 13755680.44 10922509.67 10127617.39 10365111.87 13340841.4 13704964.24 12879658.64 13622490.13 13051527.59 13295749.74 5805456.974 8883808.063 14093973.37 9435683.138 12000184.83 13101065.75 13053800.48 18556342.5 11826087.73 15749968.47 15616066.98 14923689.31 15043637.5 14451175.8 11436970.42 11307719.52 5956276.306 12772957.7 12729972.23 10374197.62 5986230.565 5882579.966 9137631.091 2250627.299 12814941.41 12557891.22 9786154.218 13127797.45 14331075.61 13986601.93 14749152.76 13259726.97 10432333.05 14654702.83 2067378.562 10211463.45 13094008.35 13226548.93 14233237.63 10534267.84 9493091.356 9714411.513 15258785.13 15448852.25 12184575.03 13751792.22 13054843.1 13193672.38 13413763.21 13155661.36 13248081.88 10914705.05 11629863.05 13810397.99 0 11009862.32 13110504.18 12412156.3 14529511.05 12941525.47 12716449.77 12844917.11 18556292.22 19431882.01 14358728.55 14329283.7 12690721.97 11511505.41 14900234.56 13136144.96 10264703.86 10227982.92 12367837.86 14053226.42 13006627.35 15486210.01 11785785.78 14159870.69 14625874.39 14805736.76 12317741.12 14670943.74 14028305.07 15567266.44 14665145.01 14748886.66 13773011.36 12424395.56 11083926.8 11341284.19 16713968.94 16561935.71 13411610.8 5814485.901 10990340.57 5861393.574 8798948.11 9679934.98 9454474.193 11826907.02 14561062.15 14527505.97 12830225.88 12291872.93 12155856.04 13089595.28 13568898.68 13905228.42 15024528.06 11915341.9 12058831.32 9451692.289 12281380.64 13292113.74 7028871.781 13833118.77 12178507.72 12181847.9 14428587.3 15838085.4 12600090.23 14669359.06 14935470.36 10867005.82 10336966.32 14405748.52 13431578.12 5505716.57 10573339.37 10024020.38 9981594.722 15927508.53 14893944.4 155.9462_172.5 - - - - - 155.9462 172.5 4 156.0004_283.4 9977507.751 4759469.283 3501657.9 2523143.515 1711748.442 1564278.63 1533986.117 1436932.228 1465022.109 1548911.993 1530399.804 1779838.382 1492529.995 1435793.937 1316016.79 1354794.014 1415669.153 1433583.067 1938380.2 1442508.541 1536883.729 1755049.408 1530586.936 1457108.405 1602728.667 1487595.896 1423416.712 1429299.812 1350801.07 1495532.746 1367165.55 1235206.353 1653569.659 1727124.887 1682255.853 1540237.402 1390827.806 1379039.636 1494633.765 1465186.291 1179231.379 1316944.998 1665463.753 1456068.977 1632310.507 1671426.884 2659823.591 2508727.645 1784896.451 2670714.78 3283889.122 3196916.652 1172810.854 1378161.911 1206446.953 1378818.064 2973570.697 1267547.027 1599155.212 1946097.142 1223894.796 2986185.343 1630948.131 5460116.093 4295893.214 2179320.376 2363142.596 1586078.074 1685506.503 1631126.133 1466631.476 1988758.617 1946709.969 1843511.136 1709045.561 1287245.732 1773016.111 934231.9016 1176592.742 951587.3501 693291.4224 1232036.426 1159239.382 2240078.018 1372358.578 1990102.766 1356921.218 1350521.501 1128776.519 1581879.108 1341962.27 1486745.171 1770200.966 1527838.559 3784837.688 3152192.755 3674635.706 2467904.068 5906025.362 6226905.714 1379094.479 2625291.194 1415073.08 1370086.403 1453577.447 1299347.529 1473963.57 1935026.919 1205423.239 1126040.992 1110285.047 823677.2234 1025297.722 1569124.187 2116455.449 1042447.56 1379260.896 2044380.81 1935528.532 1609412.525 1916840.81 1976722.723 1651673.675 982925.6271 1504075.075 1252984.369 1513508.931 1578855.47 1694091.801 2261463.368 1452230.765 1264975.859 1301721.632 1755144.537 1731483.769 1468536.713 1704997.742 1671909.905 1731948.203 2152070.528 2976001.558 3196160.476 3787260.085 2651609.328 2438110.054 2259604.618 4570914.244 4807000.547 1675400.063 1123430.622 1393234.5 2398993.415 1650780.346 1654007.413 1443304.355 1611763.872 987253.2231 991110.6377 1299133.714 881583.2063 1245057.595 1585545.988 1077408.612 1538454.315 1669936.648 0 2126252.936 2473453.387 2566048.812 1290307.641 1301761.167 1176083.336 1289027.059 1921287.49 1960886.1 1522229.792 1686862.026 1731281.049 1884697.192 1766608.241 1672036.2 1442261.208 1503779.768 960717.7547 1150678.998 2055289.405 1492893.917 5157651.639 0 5710875.147 2914483.442 156.0004_283.4 C03392 Dimethylsulfonioacetate M+Cl Unique NA 156.0004 283.4 4 156.0043_271.5 1715174.917 763530.8311 1339223.884 1150154.794 684826.7443 675546.7688 645271.4224 675984.7059 659484.9975 643735.8736 512550.3973 624248.594 678310.2951 606662.58 633935.3574 544506.1947 616378.4161 451471.3189 579318.9667 567022.578 614819.563 648399.9733 622823.7986 734918.1692 658001.1336 644365.5525 594282.4341 603702.4665 592044.5246 582373.4513 498723.0745 647154.4598 625269.1399 585235.0405 628895.6193 599164.5794 637741.811 561394.6935 569886.2438 532747.8826 601936.1816 643270.0174 595271.5998 595542.2532 545851.8477 694465.976 627325.2293 918031.7298 523570.5846 588491.5833 687791.0283 427013.2751 598441.968 742521.9769 268965.2781 787315.3159 696873.7976 576162.8299 563079.6125 477133.4882 610902.488 581305.0118 527811.7931 1551677.584 1366049.49 893571.0146 778622.3713 626921.0708 981096.5129 727701.3385 617703.6148 1052723.15 678352.0147 765478.9282 584865.2647 638988.846 656918.2267 366437.5111 582103.2764 640056.8488 559144.8651 624465.3212 518225.3177 596922.0898 627586.8388 499218.079 780178.3851 578325.481 687462.5243 612242.7841 470735.6912 622906.3874 725954.7925 646967.477 584926.5854 492030.0475 1163795.812 791836.1021 1517796.554 567656.6912 750157.445 974796.2575 492961.3352 504374.1115 699758.329 619193.3425 655779.6525 678351.8459 720901.9897 1192783.209 508762.946 556608.2532 754927.8237 690043.7904 688382.5458 405650.4997 811501.7626 571178.3405 756037.6143 568807.3462 752872.1303 814367.8612 722692.2797 699083.4215 666744.2111 688411.3659 600876.4216 864908.0668 712130.773 520890.2037 542485.9534 679567.4537 780269.7618 608758.9455 613146.0594 575876.4538 714908.6906 666304.5964 710415.3293 696932.6647 823397.5989 919056.3821 495095.3162 549788.2031 516088.854 373935.8009 646755.1473 1540139.999 762762.0498 886982.9254 499030.9385 646475.9969 622598.9295 708271.4959 545406.1935 709543.0103 396455.9728 410289.7635 820140.2248 740702.0158 630784.2716 626327.5803 610058.1263 636348.3615 650309.457 766955.9513 611809.718 570360.4949 679033.8217 430389.0987 607939.9581 449068.6528 638504.3633 944512.9459 428086.8753 688550.4963 761367.832 643110.855 834874.8633 554003.1035 543815.1388 621496.1323 674601.6711 857235.5207 606293.1757 772298.6637 1094684.066 790530.8615 798616.5071 895185.1393 869613.2305 156.0043_271.5 - - - - - 156.0043 271.5 4 156.0271_29.7 2985867.805 5424820.311 2906033.759 3295919.46 846107.3712 1591168.752 0 0 0 467113.7509 0 0 2633899.289 1887211.434 2685896.076 406430.5401 0 0 399834.3694 3653322.461 615218.864 0 0 851570.3103 207133.7173 2245499.528 539984.907 0 0 0 0 0 0 0 0 0 812165.4516 3586226.8 362348.8983 1408116.023 623585.5105 349127.9589 3863964.455 0 0 2419084.588 3196102.06 3386661.474 5795417.964 2681335.087 2535132.151 2675195.463 1808555.025 5562182.044 4145009.717 3094629.836 0 0 0 610722.1777 0 371068.4174 3512458.128 0 0 0 0 0 0 0 0 0 1170393.355 0 0 0 0 0 0 0 0 402530.4867 0 0 0 0 0 0 0 0 0 0 758343.6749 0 2494769.816 1893565.319 4320754.849 3915505.458 2366635.013 2806070.673 0 2585397.426 0 0 0 0 0 0 0 1434091.124 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485096.3372 464215.7587 394000.4639 502607.4401 507694.9136 329484.0383 281657.707 225294.8979 406273.0182 207346.2392 453649.6722 616809.5136 354986.4481 297893.0981 265549.4436 257927.1027 350279.4708 327677.0509 409697.1883 373057.2086 453825.5815 288837.4662 251681.5844 337762.1217 282775.8396 273384.9452 267205.356 150926.3704 278939.2436 369361.34 374169.4282 243469.7257 335495.1094 254659.0336 287098.4774 169255.821 407960.8603 451784.4426 190947.0603 284300.4852 240938.9973 279650.2718 182373.0354 354126.2666 154060.2163 0 522166.7157 266383.0175 237134.8127 308456.4632 446107.505 421289.7233 378350.8528 341523.5768 143096.8449 158864.5303 198274.2813 313022.1213 180547.0691 244937.8299 445889.8674 303644.3858 374457.821 437694.9449 284163.8505 200963.6037 446016.0341 279040.299 358908.956 137410.6687 330590.048 420149.8859 172977.4604 252207.7926 404938.5169 361297.4497 385410.6691 485405.6772 330240.3296 402830.7442 536396.35 249413.1999 362079.2891 320469.9003 203256.2895 314031.455 229472.9446 361660.179 379890.0867 351820.3579 316958.9171 431227.7179 447968.0698 149428.1193 304667.2028 287670.5628 467002.8066 405409.684 290247.5626 299103.6606 248746.9723 262189.1155 372274.5723 399953.4129 402031.2697 319659.3711 386752.4216 374499.4071 372909.883 313835.1353 282216.3705 252667.3549 211389.2065 358878.9964 317195.0475 349296.5319 501939.0741 309711.0209 447936.8333 252653.6342 266747.3035 270367.4934 649671.2632 348385.5596 305320.392 377425.6615 314363.5907 355939.0213 557146.6589 481746.3389 170492.7435 374550.1322 244907.2509 401340.0367 244751.7495 265017.246 109943.4347 212157.1508 192042.5821 156.0658_182.4 C07411;C17361;C17724 Paramethadione;2-Hydroxyethylclavam;Hydroxyethylclavam;Ethadione M-H;M-H;M-H Multiple InChIKey=VQASKUSHBVDKGU-UHFFFAOYSA-N;NA;NA 156.0658 182.4 3;3;3 156.8651_22.7 175466.623 1166891.032 753695.3276 767589.662 113187.9906 398743.3951 678833.6017 122164.1669 338184.8065 100269.8207 358231.033 153090.2203 400705.885 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78727.44645 580324.4895 183621.7624 79312.6098 102705.1793 498918.4756 434465.3741 97800.6086 82661.7362 1398955.565 1351809.031 90720.43491 71328.61279 371147.9405 90929.06129 1743737.243 72025.4922 858712.8404 101062.9195 78082.72363 95253.34778 480691.2598 78971.06822 402602.0689 1249759.774 1658451.788 0 1261789.7 1027488.239 922238.0756 0 819680.9531 615439.9768 0 61565.52447 0 681111.2121 608153.2196 746798.3107 0 448457.4083 0 1008662.332 0 0 1003194.29 4891.098474 0 420274.8615 5875.409536 968991.6613 0 707808.9643 0 1960012.061 0 817341.9254 1574430.477 1235425.868 0 1489642.244 408368.2139 0 33640.75447 0 126509.1681 1271635.19 26850.51514 196038.5961 855615.3131 76321.46566 0 156.8651_22.7 - - - - - 156.8651 22.7 4 156.877_27.9 7377102.205 2679736.705 3436636.113 3294557.933 7153908.314 7190419.032 8528254.37 8616194.094 8027314.047 9000428.269 8562475.21 7552884.92 7708191.554 8606157.899 8136575.345 8530545.692 8601126.518 8115164.833 8349557.185 7923547.014 7819645.418 8671466.516 7538451.752 8024207.55 6612310.079 7092440.802 8246598.685 8232022.003 8098616.487 7488433.346 8890153.707 7850013.024 7940482.3 7974136.59 8554291.419 7386598.128 8308319.729 7281211.432 8527860.21 7234419.07 8604347.075 7844782.976 7935286.903 7781194.511 7714812.567 7388315.393 2692013.69 3288376.126 2925354.084 2913796.384 4407100.781 3635113.449 8032740.773 7537841.4 7221007.76 8476250.578 8276393.033 8099024.926 8676940.14 8511749.81 8831030.144 7713219.672 7770669.784 8511935.555 8232266.846 7859428.035 8097981.821 7932240.594 8702359.475 8106485.056 8282809.059 8391811.806 7651036.574 6779331.058 8352975.841 7931136.464 7614103.74 7500451.041 6731480.309 7277134.316 8706526.557 8597120.64 7315902.254 8756821.999 8593085.947 7738230.502 9167028.16 8276274.649 8216803.356 9442944.961 8168135.931 7682299.028 7104826.667 6069013.942 3855965.473 2425050.927 2642728.952 3989832.455 2864851.294 3555501.336 7625038.988 7297673.019 7555202.729 7545136.132 7346954.46 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2684334.869 13405734.85 3549104.81 5154309.396 4449424.535 4837784.407 4863390.591 9341966.746 10000337.75 4807378.016 4136758.117 5146123.635 5058964.889 4138141.737 4541633.42 3603664.938 3359664.925 6284829.339 2401487.463 8335542.361 2598027.535 6105299.145 8232717.942 4179171.894 4282651.885 6113458.606 11282735.99 5410760.332 13591657.78 4488920.529 9764947.011 7257217.845 13527270.91 4391721.173 3327110.029 3032271.385 7255977.851 14346372.66 6846154.167 4887113.985 12955819.14 7121651.713 6027248.743 11028842.65 7390900.585 5480892.881 8504646.937 6810507.085 7391365.536 6579066.82 19687421.8 7252701.13 10687545.88 10773235.62 4189945.653 4127000.43 5336193.633 22539107.7 156.915_35.6 - - - - - 156.915 35.6 4 156.9202_196.9 0 0 0 0 0 5579182.021 6799790.186 6307902.775 680851.4585 1450738.495 4663086.125 857116.7668 482125.9093 800455.5542 474137.7975 578452.6151 354819.1147 562611.4813 659724.5815 328621.2009 2122100.313 291576.4476 173812.1585 1868035.131 1265482.537 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1455688.204 1809942.054 2148380.937 3240931.252 4027387.981 896206.9563 3185739.041 4569945.248 0 1679972.089 4756789.438 676737.8417 2878196.068 0 1003702.109 1377719.663 6448186.537 0 1135106.528 3302795.185 0 608137.1998 3611479.579 5185228.528 1709342.259 3996761.858 2456418.689 2679713.015 761472.1057 696141.8294 3273965.269 2494509.425 1639860.132 1547966.422 0 0 0 1551383.639 2999579.585 0 0 4167552.107 5328855.693 0 4273227.468 0 3209791.745 0 4046653.275 2149414.355 0 0 0 0 0 0 0 3915877.614 2844293.745 0 0 0 0 0 0 0 1904508.863 0 0 2873176.735 0 4518997.837 4475331.17 1795546.691 800284.9031 0 0 0 2211683.707 2311880.155 1742077.759 472116.9213 0 0 821683.1978 5061083.56 1550914.986 0 0 0 0 2370224.608 1978732.369 1618890.698 0 1824584.278 1233641.033 4410837.139 4074084.03 3061324.339 6050846.004 2329366.027 0 0 2591009.297 5329128.567 3644026.455 1839513.672 1983050.528 3520003.786 996491.588 2670628.427 3273052.186 3737925.403 1984695.557 0 108912.9227 7537732.497 4639958.013 665791.7907 0 0 0 2612487.179 495791.9729 0 2366771.136 2026477.787 807699.7933 1124216.236 0 0 2454830.435 0 2962494.109 0 3840661.16 0 0 2387258.494 1819415.089 1947514.907 0 3523938.933 5479432.218 2651921.373 3853942.349 2614993.738 1131269.507 0 0 5732605.101 2402185.105 2379848.552 5128421.579 1291700.825 1869506.102 3316620.155 1607830.591 5472850.358 0 1323748.284 0 2312915.958 3986348.805 640492.2546 0 0 3318187.663 2239551.707 1274528.829 1985628.827 3080895.295 157.0469_26.3 C19131 Etacelasil;Alsol M-2H Unique NA 157.0469 26.3 4 157.0498_137.3 685531.5952 461713.627 522170.7753 599432.5759 869218.6371 878376.4271 388600.3958 852309.3866 278757.5937 779733.5837 805885.4813 967100.4184 1203274.229 800788.7517 574805.7489 313951.4868 1220829.631 601114.6911 916580.9794 287750.3838 1125549.25 1092982.391 852158.5296 903536.2628 959275.2973 513215.6994 738668.64 937617.8796 580349.7461 999666.9824 1210879.841 687927.6297 663482.008 724517.2453 718551.0251 828385.8718 461603.7253 767604.9112 1077540.167 288767.7851 497977.3678 735520.088 1375807.571 564357.7184 837965.5903 716108.437 407986.4129 277957.3441 877596.5079 292186.1109 410829.0949 825029.2196 206993.8861 730723.3342 441222.4893 1259952.473 493057.3828 853864.7148 714702.2941 956669.8827 544963.9152 625493.337 478739.8306 1347893.058 1367460.39 696514.589 996742.1258 976724.1616 1207568.568 824123.6639 867942.26 747886.6356 813227.6135 599149.6881 869018.8248 777875.9467 872162.0242 582138.5782 991049.3068 1146021.482 680146.2486 732434.085 1186894.959 868787.4013 683299.0219 539887.7852 742536.4949 396887.8947 865330.2451 737486.1153 460734.3591 640214.3121 862358.0548 584612.2672 337802.6132 440524.2573 596025.6365 910657.5606 419451.0382 311031.2642 545451.505 798551.3197 641716.8604 826722.22 735191.6408 866236.9868 344766.4572 1157819.063 889318.0553 1022693.914 777150.0045 898731.7682 485570.3871 1166340.396 394687.758 455939.5799 767536.4631 901691.9692 449773.3433 763291.9514 637750.142 740443.7235 817714.4855 830551.6222 701638.3654 1072049.444 773491.9842 465746.2771 1126183.298 787374.9719 1255819.309 785913.6603 579407.2469 1000218.653 583367.8195 957989.8707 663384.0282 272454.8835 840955.6977 714296.7451 947342.0676 1266933.846 381029.5334 556856.8302 624601.4976 786478.7656 547915.2853 303612.7618 620711.5675 741138.4033 755679.8748 1131488.666 456603.7972 602232.1576 784695.7473 705618.2066 886987.5686 695277.68 519480.4386 584588.8673 1056785.398 709336.8473 799233.074 634363.037 476725.6789 1241986.818 967607.7292 864480.9187 592733.7794 928395.6446 1348764.822 493669.2514 1109451.509 733836.77 895753.0706 739796.2412 668301.0499 306691.5959 814566.5794 1345588.396 838164.0657 1029323.073 1232851.298 502421.5653 528716.1871 474041.7315 305636.1786 528860.5016 284616.3822 862089.3682 669949.1738 157.0498_137.3 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 157.0498 137.3 3;3;3;3 157.0861_289.3 3759307.96 4008021.714 3902792.622 3553020.751 2528463.518 2440362.244 2871147.053 1528391.088 1366717.857 2807442.831 1577195.516 1260027.034 2097207.342 2654904.592 3208280.236 2497284.788 2145729.044 2674388.776 1926824.733 2379566.936 1734790.684 1299000.329 2264983.708 2151657.146 2249545.913 2098270.675 2387804.712 2179412.424 2850745.475 2934378.735 2040999.943 1773764.917 2274306.872 1743347.32 1475704.746 2342498.817 1586071.011 1684528.28 1553851.003 1352244.146 2200221.784 2843001.12 2230877.294 2530586.898 1840255.343 1561790.568 1622701.548 1924685.633 891180.4049 1923067.157 2677882.799 1168242.215 2660706.615 2973661.444 2544649.592 3321473.014 2507917.016 2568042.785 1737186.834 2082118.12 1874459.667 2518524.206 1861829.267 4208699.488 3028669.448 2596077.987 2786361.01 2731395.574 3015385.511 1853565.082 1943497.077 2439625.791 2622154.724 591854.7124 1650990.768 2448154.324 1811784.138 2699933.863 2774241.779 1941512.499 2685100.324 2400093.058 2288978.521 2038678.473 2052392.378 1724648.009 1824131.589 1929585 1239906.65 695361.8206 1342729.1 1457708.342 1361251.35 2605364.509 3439262.787 3207560.465 1277405.441 1622397.696 2505273.977 2125680.231 2543435.632 2565069.682 1645854.41 2291833.318 2191846.63 1174110.452 2056718.955 2183893.525 2649953.495 3101148.511 1459539.12 1217614.608 3117237.594 2001722.731 3178672.623 2905810.869 1891649.577 2235250.485 0 2118590.641 2304640.019 2332207.175 1460385.84 1988815.264 364063.7674 1557127.934 1176333.384 2728852.886 1885494.411 2742266.986 2641615.517 2016718.775 2061641.595 2418770.433 2370550.303 2105034.721 2003034.798 2213280.08 2036327.695 2219049.906 3075423.613 3533483.361 4053197.865 3340773.117 2036144.355 1241517.78 4709245.183 2731254.309 2595885.466 2526422.756 2140192.396 2030265.855 2135182.383 1927443.062 1609053.616 2320632.545 2389751.373 2229515.602 2529853.511 1698605.629 1590144.614 1866065.597 2029546.748 1961559.416 1828861.475 1803109.769 1410462.079 2249519.831 2324079.867 2896145.912 3327701.012 3140438.756 1661774.941 2112624.119 1972101.531 1925533.356 1838661.648 1910879.887 1825399.377 1271420.242 1836357.24 1659999.116 2928348.529 2978814.027 1853234.52 2243348.323 1870385.608 3138577.408 2973702.821 2100517.969 2380679.708 157.0861_289.3 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 157.0861 289.3 3;3;3 157.0974_35.6 0 1891642.631 3557384.599 3678260.269 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 3613420.91 3770681.652 2945232.857 2445812.874 3601044.791 3430332.577 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 2744103.994 2306402.658 2957125.182 1221471.735 1594774.07 2632049.785 2219184.933 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1260875.377 2072915.296 1801684.908 2710940.421 3452248.958 3467871.8 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 3215640.863 3311025.066 2052494.089 0 157.0974_35.6 - - - - - 157.0974 35.6 4 157.1226_272.6 95195149.1 77193372.95 0 62110136.84 24981460.65 0 0 0 0 0 0 0 0 0 0 37289973.59 0 2471949.119 0 0 0 0 8499425.309 0 0 0 6187385.255 0 150277956.2 0 0 0 5681628.622 0 0 0 10708232.94 19406669.82 7741319.293 7130385.569 0 32617123.8 0 0 0 0 14292802.7 16095433.56 12010605.74 18333548.21 5382393.61 21197813.47 0 0 21634108.32 0 0 13874271.42 10695270.38 0 0 0 8964330.606 75147681.74 0 0 8499768.439 10742903.43 0 26775326.87 0 0 0 10801233.86 9748664.021 44739611.51 152261165.9 26884505.62 0 7550916.758 113027558.9 0 0 7331925.13 8230244.174 6272301.04 0 0 0 0 7220635.995 9012708.433 0 111362303.3 27594796.04 22083266.19 10487261.39 15645840.51 21299298.39 26239078.66 8284712.68 10187184.54 9505212.836 9730257.362 15944561.92 0 10545419.22 16219135.53 112600202.8 0 0 0 139852047.1 107060648.8 88191844.7 0 10921796.48 12586760.09 13227177.17 9304130.38 13201573.65 10324598.63 10249874.58 0 0 6574044.912 10900461.57 0 0 11529595.54 0 12852493.04 17863410.02 8860764.145 0 18227443.65 17846986.7 0 0 0 9849730.567 56424249.82 39885343.12 62076694.27 34177034.99 33278315.48 31258103.25 27960681.21 0 3875658.7 6221175.46 0 5544223.32 11411747.34 0 128356811 38913705.67 89929319.27 0 3139351.192 0 0 4824815.432 13204531.67 4188606.308 11973882.51 4927873.094 6219292.919 91329237.68 71979492.85 0 0 0 0 12681061.93 0 2697527.765 10112783.57 25785858.12 0 11941539.27 17988171.78 130933023 0 0 97056162.61 35810402.63 20018229.6 10156802.8 9898091.658 7039276.186 157.1226_272.6 - - - - - 157.1226 272.6 4 157.1226_93.7 4943203.102 3009309.563 6585452.139 3256307.071 8689805.622 8311598.629 4980547.377 4027961.724 5300457.232 5948424.028 4994303.069 5496756.434 4229906.667 3864384.267 28899336.86 2988269.234 4030823.685 4677004.992 5136519.648 6156744.251 6501194.071 6295072.237 5822707.339 7863586.059 10790899.88 10513831.01 4871664.32 3472670.789 3989875.693 4358371.464 5661105.941 5558064.081 6518800.73 6992017.816 6484136.154 6047268.963 7257754.161 6848614.82 5174372.598 6805763.088 4112419.645 4713022.123 24409150.07 5290130.813 8001893.033 8147648.34 3758570.355 3452162.099 4081156.977 2480133.561 2922457.296 2948522.231 6903672.796 2695578.438 11997810.28 30641351.5 20126746.4 3103121.387 8010625.359 3187967.431 7222498.338 2956561.123 3006162.973 11957824.8 3110680.575 14804270.08 9031188.136 2999691.55 2805801.595 3524652.35 3449418.098 2928073.371 3208470.036 3252107.898 3359088.054 4182293.746 35505228.47 4273348.206 13273966.37 4283463.43 11975784.8 3081382.359 3827909.829 3796798.288 3732835.638 3657107.103 2980644.351 4124748.773 3982990.404 4212457.887 4031316.666 4198771.188 3799740.831 3551188.698 10709298.83 3350552.02 2922348.09 2982856.09 3465448.211 3072063.026 2826625.268 3119414.718 3961515.261 3759514.273 4867318.969 4399599.59 4730203.994 4145171.022 16609261.31 43579432 3826454.811 11928309.23 12806217.43 11299532.84 13196240.91 4118341.326 4950300.162 4798258.963 3880496.564 4514730.162 3251928.888 3218038.233 4418486.924 4498465.162 7480621.939 4167012.346 12583465.93 3630926.485 4374540.69 4181572.881 3140821.938 4659103.005 4484675.942 3913026.217 4333047.315 4509106.26 6301760.359 4173931.613 5107765.923 5834307.347 3522692.607 3357797.769 11669667.77 3391315.094 11615555.52 5836683.387 3711442.971 1274316.386 835340.249 4183569.849 7112124.109 3770793.858 821280.011 6975539.108 7570168.954 12693887.53 23741896.16 21752538.88 7756714.955 4537262.68 4444941.893 3882431.052 866670.7996 1003609.236 1281616.882 1381444.043 946028.7649 1472636.783 10224940.3 15387418.33 22641303.91 20462718.65 16423146.1 1583007.207 1442436.93 1174391.736 1330449.54 3980208.289 4110869.423 1597079.226 1014354.842 5434267.168 21603494.7 22749965.77 14058205.99 1076606.842 4925667.847 1446952.947 1483443.356 1084926.999 1773863.055 157.1226_93.7 C01601 Nonanoic acid;Nonanoate;Pelargonic acid M-H Unique InChIKey=FBUKVWPVBMHYJY-UHFFFAOYSA-N 157.1226 93.7 1 157.1586_93.1 295531.9592 142824.3305 71784.95946 47691.96535 154206.3448 156408.9951 115145.8246 76470.37807 88581.40866 96881.41464 94598.62933 115338.0069 85101.56166 442338.6695 315572.8144 163958.71 162467.347 77926.99224 67355.54752 87908.41604 78558.8536 74386.86666 73972.71735 86383.72253 125493.884 125730.7433 87444.62555 344614.3254 411273.9257 151420.7653 125502.3939 82105.36162 79794.20993 104623.3119 80134.60662 80403.37817 79189.29664 73143.70958 76155.51113 100429.341 101838.4414 501049.2979 153390.8111 144700.0581 120820.5211 101957.5803 0 40652.49087 46125.43141 0 0 0 55059.46131 266989.5603 162849.9397 288050.1928 101186.0594 38155.2931 27494.92269 344014.6824 0 0 143579.6478 142627.5937 205655.2464 122649.0695 67950.15299 141480.3387 45198.57677 125405.8347 42633.4199 39362.42575 0 0 72548.75353 69349.85203 120769.8705 160892.1813 174356.0215 120908.3075 198424.4261 122983.9051 73669.66242 92819.48056 27444.86501 133962.8244 143322.6531 55539.67975 55993.31254 51012.45332 53171.87949 52012.64894 55340.40706 71475.74674 128722.5753 0 0 326613.8131 697182.9553 0 236138.696 241251.1115 151230.2087 127113.9207 73018.75181 113250.6741 66348.19965 68213.55884 137323.904 116458.013 92293.22268 100331.243 88653.32241 73216.96787 111227.1875 89173.73238 64660.51729 72650.03528 200062.3822 78197.23933 394659.9533 241822.8696 59866.70752 80004.56896 197833.2557 64420.2329 156950.2641 80485.38521 77375.05097 82767.22085 67298.32523 73532.7278 81887.49786 169873.4072 86488.78317 61594.23106 74803.19132 216621.9611 60463.21167 70894.30121 67054.20519 118367.9151 146346.0757 384808.9117 102656.508 180682.1161 0 0 0 0 0 0 0 0 265894.5827 68752.8058 48499.66273 40655.79985 80497.2272 223158.0435 0 0 0 0 0 0 0 444062.7193 0 90430.81043 39932.4528 66310.43222 143134.3711 351095.6735 0 0 269789.2809 0 203633.3035 0 0 104954.746 93549.1889 107783.5559 0 96007.07509 0 0 0 0 393097.9493 157.1586_93.1 C01633 1-Decanol;n-Decanol;Decyl alcohol M-H Unique InChIKey=MWKFXSUHUHTGQN-UHFFFAOYSA-N 157.1586 93.1 3 157.8621_32.2 1960234.228 870746.9062 713963.9263 520120.9215 1451541.424 2195753.334 3136128.524 3255845.36 2075657.943 3099559.316 3620848.166 3453627.406 3012078.663 4026955.384 2856682.74 4134262.392 3240915.206 3290067.424 4680736.682 3463669.606 4980025.049 3253042.781 4829104.209 3844114.133 4226413.125 4129781.191 4500373.726 5999561.74 3468115.958 5162555.315 3955061.968 4452002.559 4211630.349 2706323.747 1956411.972 6867622.927 4649868.669 3222204.562 4618316.704 2333485.157 3458144.786 4472679.93 2999972.104 3288338.524 2607531.951 2461872.299 1314849.761 1617533.146 829987.5293 1361413.068 0 0 3123757.67 3401958.94 2569081.92 2787483.442 2122663.221 1995765.182 1437099.899 3342520.304 2557366.625 3174388.751 2895249.022 4552460.24 6227361.94 4603218.282 4178588.024 5766925.044 5583480.048 4658996.37 3565449.784 4068952.013 5108914.058 3899514.401 3948272.888 3811225.403 3861112.636 3775225.39 2816180.278 4342817.465 4178964.272 4577582.096 4077422.24 3496358.116 4503437.328 2117434.662 4237171.604 2670246.776 3592320.362 4487563.837 2747266.85 3804765.232 4407214.365 4088797.12 3181176.363 0 1099374.118 2269272.12 1385307.922 0 2926222.215 3217156.555 3570247.231 3901425.867 2237442.161 3494860.257 4105422.764 4134475.324 6069989.281 2372578.315 6124919.383 5427765.07 3024429.172 4077524.972 2534225.743 4121673.261 2922565.844 4594911.109 2506441.444 2782798.709 3966440.158 3839105.64 3343272.017 2899764.115 3664769.641 4875988.641 4005109.048 2674310.34 2454571.282 4664836.145 3744121.322 3615902.275 3136591.374 2777404.628 3292156.225 2588022.504 4425820.38 3993591.119 2842804.636 2820848.548 3032807.795 4363871.585 0 1457160.747 0 1471716.679 2092827.245 1989309.741 3118941.77 2850363.83 2702731.472 3093891.274 3247472.812 3595511.908 2825637.633 3900293.556 3821135.911 6238613.625 3021359.126 3496535.055 1554361.696 3912917.665 2624819.284 3229215.968 1903635.623 4557466.47 3756722.33 4434906.783 3598343.289 4731485.325 5782206.859 2185900.652 4485047.041 2539089.268 2389760.576 2944952.942 4843127.401 3652826.478 2897920.089 5576715.275 1242691.23 4815036.716 4176764.162 2772671.998 3054341.093 3419673.836 3355078.703 3022793.064 1160489.238 1091080.895 1690168.219 157.8621_32.2 - - - - - 157.8621 32.2 4 157.9074_30.6 0 0 0 0 0 0 3202435.986 7571293.241 1764669.683 0 0 755927.1325 3977388.218 879853.5661 1634756.557 1163539.539 1605547.563 1070712.111 1324688.831 819448.1508 0 0 6063074.653 1659081.329 0 0 741702.582 0 926514.7098 1096145.401 1013620.804 1232472.362 1404070.934 1386500.199 0 1389209.287 0 0 729324.6267 2394112.846 0 0 0 0 0 0 0 0 0 0 0 0 641329.5085 955972.1542 2042418.993 2966678.763 3003521.922 498947.7261 0 2165921.296 3323614.826 3115456.128 1474902.619 1729227.615 819812.3028 643091.5465 3533314.869 1596941.144 863573.0007 92552.4912 6360817.944 1149479.063 0 193245.8846 313865.9216 1317816.501 1803044.548 1963279.414 4672117.408 2889847.198 1501156.536 632336.6588 37157.13763 4091038.696 564596.5297 0 3365993.317 573224.0605 2759532.949 0 803561.1174 218536.4603 0 0 0 0 0 0 0 0 170560.6855 1036074.779 4888543.312 1512118.081 2447387.657 1667217.784 2101727.383 3223929.761 1252899.195 0 0 2955294.372 0 0 3082275.691 1667821.708 844049.2834 1060662.679 1148376.3 3111679.468 0 0 1766561.275 0 0 0 561597.9171 1507021.157 0 0 0 3548255.565 0 1004848.894 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 892262.8971 3927325.449 1849273.848 917443.7037 0 0 0 333897.0703 3051006.004 1288984.504 0 0 0 0 0 3657817.151 817381.4842 0 0 0 1866949.745 0 1028197.999 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157.9074_30.6 - - - - - 157.9074 30.6 4 157.9539_154.3 291131.5527 400728.2391 297576.503 0 0 0 0 0 411184.1715 290476.1192 0 509800.0547 395369.9285 448997.3558 0 0 0 373026.2406 289698.2013 0 0 0 384548.2895 0 256890.5027 0 383897.441 0 248386.8975 231710.6787 0 0 0 294604.7824 309351.8173 266615.0221 493215.5355 257798.3283 533551.5491 273545.325 0 0 0 0 0 131297.0475 372772.7569 0 0 0 140100.5081 356994.558 299851.7394 317835.911 128227.9838 0 348713.5473 465129.6418 429618.3303 286969.0394 373325.1418 220072.3126 0 258758.2423 614774.0417 477047.2235 349902.8757 351421.5992 441297.5541 251888.0021 0 195755.8204 491429.2708 426621.1734 375595.0768 243860.1119 286512.9302 381134.2041 370910.6543 225785.518 341696.6017 431070.3136 233528.6091 303041.1203 465568.8353 278600.0669 332035.8838 392153.7151 312015.9829 226628.8433 489311.1159 467625.1709 359511.6162 516443.6131 305273.6869 209510.7561 192190.9106 277230.906 99205.73688 287419.3457 329747.9756 390070.2389 285309.5766 433569.5527 426447.7337 397501.7021 418590.5096 376025.8393 295033.2326 380372.5981 386268.213 112515.683 259380.3562 0 222830.59 511551.6935 322939.9253 415290.0693 373342.4669 305086.8374 446795.4253 432249.7573 395272.9611 252875.2877 460993.6952 265989.4854 557568.1363 440117.7682 131634.9496 397143.6759 286879.3717 491604.3822 526177.9451 454452.7766 496200.8234 459544.4584 435175.198 369495.073 342418.3285 455186.9128 561229.7753 338045.5545 283286.1019 199183.0927 186788.7546 313590.3114 312066.55 192283.5573 355069.171 533081.6049 262278.0892 517821.729 391412.4402 480903.36 497943.1781 468291.9788 386150.5304 485737.7397 494818.7505 289997.2231 318622.0127 319030.4853 319615.7041 345066.4827 335051.3143 524701.3389 401804.7122 530287.3959 631655.728 214346.8127 0 0 425330.1714 241277.3348 88831.37396 189179.0305 364426.9379 434834.6647 178748.3061 375995.3817 386497.2767 399828.4602 401818.2042 285753.2905 249021.4494 479228.3187 249489.2872 193445.731 287372.0024 265873.3903 324707.2765 157.9539_154.3 - - - - - 157.9539 154.3 4 158.0016_43.1 253992.7148 0 254807.9561 273713.4702 0 0 0 0 25661029.61 1292932.198 0 0 0 0 0 1110303.236 0 0 0 905992.0734 0 1007312.255 0 0 830930.5678 0 4586852.408 0 0 0 1851391.638 960190.1097 0 0 0 0 729444.0815 936482.2121 616620.9738 3934501.058 1500381.051 0 0 0 0 1868935.024 259457.8936 319455.2685 0 0 0 0 0 0 0 0 12456140.35 0 0 0 950770.1846 0 1597561.302 0 1323140.232 880149.2027 537982.3435 0 0 914399.6737 2554443.88 0 0 0 1326408.308 13398612.34 0 0 0 0 0 2080963.2 0 0 0 0 2174988.446 2539844.506 0 0 0 0 1476626.82 0 0 0 0 0 0 0 0 634714.3585 1327648.654 0 0 474951.011 0 0 0 17569669.57 0 0 0 0 0 1153122.669 706646.3317 1227584.616 1528186.008 0 0 0 0 875704.7479 0 3541224.135 0 19079385.76 2751387.025 0 0 641798.7649 0 0 5426166.268 0 0 705773.2021 0 0 332163.3591 0 0 0 0 0 0 0 0 0 0 0 0 0 1277892.467 0 0 5879489.732 8386075.623 1961285.322 1284190.584 0 0 2410646.792 1886843.502 0 0 0 0 0 0 2817691.205 0 1186869.391 0 0 0 0 6559081.88 0 3945832.444 844629.1936 0 16627882.26 0 2080836.859 0 0 0 0 0 158.0016_43.1 - - - - - 158.0016 43.1 4 158.0144_25.7 2924884.235 12779357.8 2628935.011 2595927.917 3486448.994 3280016.129 1470853.203 6690142.693 1786268.097 2489341.367 7391491.241 6250198.781 2890395.642 3454383.876 6382304.441 10299888.68 12498663.64 7738443.104 7697063.5 5575115.632 7941445.19 3013361.795 3475267.761 3096686.189 3822438.64 3583059.05 1615234.014 7350993.829 3984973.936 1821807.737 2246478.212 2438210.409 5221698.835 4846194.582 1780537.496 1621840.39 5285776.868 3722706.355 1622129.399 1848199.123 2484891.329 2964047.715 8312975.935 4354027.836 3501594.112 3764004.885 3095753.545 2936276.028 13111389.39 16698377.97 3710322.097 3649691.6 2868413.919 2726298.82 4632412.32 11125087.94 5655318.519 3199544.054 2737749.246 5938619.578 4898855.012 3083847.325 4643511.787 3211642.236 3838172.051 5723465.354 3028278.213 5560423.493 2701307.185 3573156.534 2428050.074 3333541.297 2801175.967 2189840.875 2407646.008 5416847.752 4029017.623 2896609.102 3247402.194 3526925.929 4389280.006 2940332.793 4436459.126 2954757.345 4732923.133 2732280.097 2859762.359 3984950.458 3249885.769 3983473.084 4283536.072 9095875.424 4063760.813 3981396.832 3105923.401 3188818.004 15180238.53 10005040.23 3168226.15 2970649.582 2368901.279 2337756.886 4750017.91 2802407.557 4351421.123 2847720.701 2057375.309 2084785.843 3051765.319 3139763.105 9400845.021 8537868.209 2916766.285 8457704.549 2531920.165 4669346.242 5833299.391 3602055.626 2841706.354 3764559.789 2369574.243 3307870.83 3943682.237 4923078.712 15865471.72 9964760.16 2415533.2 3372797.462 5319162.319 12743193.34 3638672.199 5624304.614 4013041.092 2196471.399 3263554.724 3306173.382 3698673.489 2833543.483 3612627.739 2701278.641 3142369.127 3276040.334 2860375.939 2997125.265 10302992.17 10949137.68 2783585.762 2745516.542 2075673.233 3279969.452 4725603.269 1358536.834 3786700.309 1663200.41 3042199.598 2940679.693 3493821.197 5572253.936 12061151.64 3472447.86 2866363.84 5018803.456 3096134.933 5070779.584 4090756.17 3586629.462 8000742.58 1784533.509 1542588.381 3897868.276 14251475.84 4057059.894 3635945.044 8757884.699 7747806.834 3034732.053 7933249.891 4808150.918 2990112.909 8217363.198 3328248.289 4994639.283 3885991.677 3102505.799 2956648.552 3168131.23 3107521.637 2674836.558 2834770.464 10687854.74 3733787.76 158.0144_25.7 - - - - - 158.0144 25.7 4 158.0365_59 10903472.62 2316344.101 15899335.21 15888194.07 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 16889718.71 16885720.6 2616894.977 4403450.944 21295295.06 21236143.22 1212909.65 1201329.465 0 0 0 0 0 0 0 0 0 0 0 0 1749248.583 0 0 0 0 0 1183323.256 1219580.956 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1365068.802 0 18351872.18 18722528.04 4059129.621 4208495.017 18975235.7 19164455.93 610105.7284 608225.3117 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 620970.3138 589173.5953 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 732683.1417 0 17407800.41 17400029.99 4078277.561 3947007.158 18093479.99 18225579.93 648746.4549 646751.2535 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 634945.235 692603.8665 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 855950.1988 658934.4499 18001895.25 17875869.63 4033598.13 17571417.89 158.0365_59 C12398;C14286;C19191;C19326;C20073 8-O-Methyltetrangulol;Phenolphthalein;33-Bis(4-hydroxyphenyl)phthalide;ortho-Anisidine;o-Anisidine;para-Anisidine;1-Amino-4-methoxybenzene;Xestoquinone;()-Xestoquinone;XQN M-2H;M-2H;M+Cl;M+Cl;M-2H Multiple NA;NA;NA;InChIKey=BHAAPTBBJKJZER-UHFFFAOYSA-N;NA 158.0365 59 4;4;4;4;4 158.045_19.7 92781.39853 778290.0478 1353603.294 0 159510.3424 191678.81 63513.99579 0 139278.2728 130351.9834 0 90517.62767 177022.9939 57459.00681 0 0 0 0 106090.1625 73739.63069 52201.12221 73422.79178 148177.8576 57713.25682 166994.3054 151940.4239 74926.87252 0 0 81081.16921 0 181653.3205 0 53647.76025 57036.46221 94599.25827 179755.7643 104990.9624 48282.08365 70158.71126 0 0 0 0 176649.1296 219957.03 546039.6197 0 1353528.605 643859.2568 165998.0734 118402.6949 0 0 214653.0518 0 84035.11055 60943.82127 0 134434.3353 107830.4267 0 165342.4978 158103.4803 145888.6146 122065.612 99532.40247 108538.4087 109356.3455 121926.7843 98967.59891 136010.683 133618.7716 109412.1139 128542.2634 129165.6041 210495.3382 315966.0736 115464.1739 260945.1896 81525.53173 0 388464.8195 107888.9637 87189.3881 149021.534 115017.0377 77193.39355 86225.10864 155882.6316 118632.4924 97217.41983 115836.1611 128650.2406 1898817.157 186801.6709 758273.3084 786074.5677 93372.54506 96829.98935 214848.068 85508.00628 88141.67536 116835.8749 128231.3831 88857.51573 81357.66145 74678.34729 90483.30274 2078539.064 142959.9311 0 95813.57837 0 77535.82676 45521.23371 0 107019.0977 112668.1781 211462.6783 96252.96437 107322.3152 78311.36952 71294.42809 120507.1302 84192.2011 297427.6368 98416.661 121605.5952 97934.33635 0 309855.5844 167414.9675 103743.9956 127835.818 101684.1164 117560.8324 103358.1359 75268.60679 109130.4444 130042.4533 568592.6164 204694.5458 132309.2322 0 178065.0567 79020.99174 382091.2693 80439.47058 84665.48087 86860.41137 0 78800.74074 56300.5854 97688.37844 102396.1321 65780.07243 82385.61553 441481.4605 59839.53741 0 156977.807 74417.12168 224597.9844 99128.92698 323836.2179 59120.15485 58938.91592 118862.7922 0 0 0 0 0 257867.0314 246914.6715 86043.16424 116750.3444 196616.9676 190155.0085 72782.62744 159000.1927 73166.5062 96652.21788 0 104187.1204 102150.0216 1191067.612 1335550.483 871404.7208 116531.4309 158.045_19.7 C00651;C03623 4-Methylene-L-glutamate;N-Methyl-2-oxoglutaramate M-H;M-H Multiple InChIKey=RCCMXKJGURLWPB-UHFFFAOYNA-N;NA 158.045 19.7 3;3 158.0604_185.1 625331.1332 433474.2136 533963.7649 731012.8964 1111509.044 1208650.012 1028803.295 960353.5125 1250912.648 817966.5413 1158272.055 977211.4581 1186582.615 587629.7406 969885.4585 1077680.567 835875.2863 1072304.831 640988.3179 824757.0727 582281.1598 877705.2768 778162.1771 944164.0631 890718.5295 542770.6167 596820.8786 729228.6123 582839.8165 768539.0032 534421.8878 627973.8447 763612.0846 823671.1857 693769.6267 459568.9112 594052.0041 805760.9151 731677.4263 941760.8631 610284.1688 1024785.757 561319.1776 603084.7899 657259.2316 849445.6702 360316.8866 419579.6502 452996.381 947759.8582 648985.4451 1021926.842 1775362.526 1023621.396 1318256.741 641098.8955 1037298.572 1266876.384 1357579.299 1034868.991 1125749.034 1095654.354 1335072.267 760713.7529 761176.9104 509961.9984 723988.6353 614194.3124 511698.7746 641288.6382 642321.5386 616581.1567 580158.0311 738748.1431 547116.2898 490567.8265 717703.9566 421253.5694 650498.2374 360891.7162 314070.8471 505668.4592 375309.0693 730605.6855 685095.2507 566708.4429 670392.3825 545078.2939 484336.4405 614496.3045 650965.7716 484547.5518 453928.6981 443842.2149 599681.1869 514830.9445 354354.7338 1024365.535 801219.6402 872151.3097 64564.81664 1190137.607 1105770.29 844167.8528 637537.7908 366520.4225 859471.2915 740214.1297 1101005.386 913101.2924 791701.7315 378993.1118 1058991.298 690266.1626 727568.8951 638080.599 944812.0934 752779.2703 637747.4082 662731.003 982846.1982 477505.9377 565531.4892 545151.9241 748760.3841 789583.3607 840713.7435 590237.0436 532617.448 837096.2425 278080.6708 1092401.006 961047.8258 826475.3256 609779.97 599380.5701 523328.837 741898.8489 693716.6104 630647.4218 730831.2366 518444.9361 505411.1314 868234.0285 823242.7334 934589.071 781271.4249 532144.9866 964090.6603 777626.891 645231.5531 912569.6636 993425.9691 1421592.061 941824.4716 962990.0418 795646.7688 1011317.397 868844.0544 745578.7468 798632.7792 679037.5195 723521.0686 563301.4627 588961.4449 869062.2426 991048.774 465656.9866 337436.6965 651742.4458 980380.4292 849376.9205 590800.208 442036.3598 492709.238 658371.6705 244685.6176 665696.3699 632488.6612 449825.1489 798646.8559 759763.1761 435323.9949 839474.4337 701082.4408 316993.4346 658939.1356 342023.4866 679981.5352 518587.4084 1104662.335 158.0604_185.1 C00637;C06345;C10663;C14789 Indole-3-acetaldehyde;2-(Indol-3-yl)acetaldehyde;Indoleacetaldehyde;3-Methyl-quinolin-2-ol;Echinopsine;N-Hydroxy-1-aminonaphthalene;1-Naphthylhydroxylamine M-H;M-H;M-H;M-H Multiple InChIKey=WHOOUMGHGSPMGR-UHFFFAOYSA-N;NA;NA;NA 158.0604 185.1 3;3;3;3 158.0816_128.6 445225.3266 170231.3714 476273.5273 429019.6947 458331.9694 206970.1463 335821.0621 447805.6777 601726.1472 192581.2185 313873.5004 258271.7091 545343.5904 473508.0821 450523.2445 405825.4225 430266.4052 120495.6192 426064.3408 686548.4686 540908.286 621553.4184 503173.9615 336871.4445 435147.3264 417799.5675 261561.4093 558272.896 468760.8995 434335.5335 503560.4658 302021.8599 313402.2058 271978.0355 446178.0798 253811.5293 270398.851 653382.1171 580781.0895 370728.9566 414641.1985 545679.0066 485649.9352 397540.8559 536398.623 177475.7197 255159.0787 229282.8141 356049.8163 358647.6363 403512.491 422474.9572 586533.4192 498245.5211 660159.1778 488516.8928 399230.8413 480762.8326 605317.9936 261361.9665 546093.5074 401993.5218 710224.2283 564019.8536 579819.4593 437498.3915 158397.2322 515426.6202 449759.1452 577069.3322 350579.4333 420900.263 438306.4059 443088.6632 321115.8415 313657.5532 343522.8558 399041.3146 331496.3313 242639.547 282182.0392 353652.8886 496397.4062 292764.6091 101229.6769 509415.6543 370769.9957 144092.4072 301095.2101 298110.8538 335784.4108 236437.5235 344963.4423 632059.627 409216.3562 304272.4612 329201.1907 548633.2554 109004.0195 314729.6175 305537.962 461032.0331 513008.6888 217930.9483 323196.9673 216861.8638 298751.2639 533699.6626 483133.3953 377869.3067 430379.1533 268494.1269 622316.3028 443316.2724 564662.1869 386221.2155 206782.9724 472084.6446 299694.869 554232.3392 350977.7202 524889.4644 88959.74728 604498.2282 396325.9749 287944.592 523257.8461 444878.7805 235671.8048 508592.2001 514718.2974 551497.2744 426976.5381 333125.2835 273655.3841 477442.0358 723769.2925 293705.4477 586947.7142 270656.6195 369673.3784 418228.1144 362103.6889 305595.1034 306198.1767 723335.4626 423208.8707 296815.8419 472462.7043 272541.9715 257539.428 117909.5701 565395.9037 139864.5235 248779.8255 419556.866 371017.8067 408765.3174 455118.0933 154343.2851 554550.8193 332589.7652 336213.3141 540266.4262 495417.956 440504.769 332756.6424 331788.6585 251827.0212 489978.0509 586733.9905 543223.4311 381831.0589 621695.2319 744505.2254 367334.9345 295608.6354 248901.3661 330758.9398 525563.8757 185178.8993 538224.3517 492919.6221 200377.7405 547205.3317 432201.9083 327637.9516 294198.3789 603979.2469 364489.3418 289070.5244 158.0816_128.6 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 158.0816 128.6 3;3;3;3 158.0895_143.2 431492.6256 656352.9142 492826.8144 450627.8707 283458.6948 218373.5747 288814.0348 253503.3665 335825.4308 199432.3655 197431.8861 284438.1634 188199.698 446115.2453 181882.6932 296026.9076 294146.9265 157304.1211 303649.7844 221332.6226 264761.8367 199956.9334 252455.0048 213396.2436 140463.2475 225826.9282 222003.7496 194692.6768 228191.7411 335001.5522 212356.3968 280973.1256 110044.7616 249148.3952 217011.7109 349791.244 428204.8519 222713.0644 222768.2821 117730.597 208749.4444 255283.4913 250606.503 207980.5254 160628.7925 234704.0719 170433.7994 219066.6339 193883.5057 240421.1447 108229.4701 288781.6795 151404.6009 107456.5108 285998.6131 297094.31 184974.5104 325633.0535 298472.4248 217973.1791 380761.7747 349841.9272 134286.8402 769480.394 344908.0815 388487.829 359148.4046 206055.8627 196904.508 323267.8746 212108.3023 353716.1609 293974.1613 242142.8298 301514.1274 151840.7729 237249.3868 238761.3908 238712.7306 211322.3669 315591.955 282540.2026 265808.774 123771.8212 181374.2482 195396.3378 222979.8676 167315.2947 246061.5949 339594.0968 178901.722 127103.1255 247323.2202 236833.2686 270712.5388 364479.4942 320010.003 320179.5851 239261.3894 483613.1632 281559.0335 335003.9643 397407.0017 421111.7137 287541.9669 148261.2777 280969.8645 136032.9788 145838.1245 223101.8211 0 269092.1994 240045.2102 283214.8766 229044.7813 412251.1502 350879.3759 386229.5179 363952.3242 121962.875 226960.5306 227208.6247 205473.2405 221140.0967 152660.9278 194014.4242 241983.472 183186.9225 238395.0155 178032.5625 234217.8244 287945.6085 261071.9404 179199.6038 257745.9161 254127.0453 190361.2286 301685.9341 167724.2768 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1660957.399 1949634.162 1610867.612 1987232.489 1625225.285 2185585.841 2162201.692 1705561.939 1440284.574 1735091.332 1450274.458 2663241.894 2438268.156 3417816.137 1310243.952 1925571.145 1684868.861 985311.533 1708126.3 1235539.609 1460592.148 1550445.569 1579422.071 1110468.495 1202401.459 1639262.423 1420480.546 2687927.657 1630871.218 1909438.671 1996725.978 2630056.977 2208333.881 2632448.515 3991498.337 2957474.148 1286781.186 1470805.996 1903217.02 2447520.392 1583014.183 1828359.242 1413931.844 1420927.077 1679095.343 2092357.403 2901471.277 2072071.93 1547433.243 1401743.518 1350278.996 1606169.759 1959544.7 1297995.086 3254989.723 3010936.851 1706627.824 2266416.615 737007.9628 1418457.04 831045.9688 1057443.835 1228192.359 1154264.44 1255460.451 2222260.422 1429208.731 1883062.627 1692221.866 1976321.827 1763176.943 1416678.092 1651811.952 1762415.985 2054443.007 2234713.053 1871714.574 1670648.278 1754593.843 2370585.862 1297800.647 2248303.806 2558971.356 2269917.958 1662383.837 1255161.685 1763717.92 1894581.126 1596283.52 1838720.775 1514720.285 1510651.445 5031721.839 1678536.726 1773056.517 1467387.258 1670513.716 1573905.68 1687179.89 2242208.346 3474422.505 2154004.384 1865816.862 2182905.161 1804732.779 158.9382_277.9 - - - - - 158.9382 277.9 4 158.9503_127.8 1198747.073 916917.164 405055.7217 398157.1309 708805.5506 649158.6331 711495.1484 366588.236 894579.8973 703480.8257 742568.5426 653549.9851 326074.0139 758503.2454 701014.6374 661058.5444 568692.7915 589982.2176 646134.3157 751996.4764 737613.7986 386146.6989 496309.4269 231172.8657 602827.6063 233988.2465 348481.277 355601.9617 476617.8129 617475.0073 541454.1991 714633.9336 735838.8904 344050.7165 331329.2687 667394.7959 222627.781 765419.9932 473350.6134 550277.9536 694100.2579 783627.7365 602879.9721 395401.4838 426181.2089 845798.9972 365518.2913 319118.5839 448200.8605 794997.6183 464815.3297 436532.2489 705165.2836 889074.2026 726861.3425 548195.4516 842890.5698 538736.4764 484222.6146 964956.4108 817660.4292 757404.8949 539574.7501 781316.7374 407331.5731 377986.7783 513861.2335 544093.0866 650774.6864 722945.1778 649583.0045 611282.3476 338856.4128 564033.2767 683008.0065 730695.9515 460257.1464 627534.4684 442937.5393 257581.4715 637231.78 629740.3833 480106.4707 636322.5639 673194.3197 686544.8812 567015.0883 586969.4296 527582.3336 531386.0333 591102.3315 456259.0535 682427.0616 676609.6056 288226.6893 414231.4114 453289.5311 186207.385 392481.6765 479828.6224 440589.4289 375634.1615 474056.2076 387907.6652 659943.9037 307407.4069 671910.3027 503549.7877 740337.1586 592239.7866 778149.867 411359.3721 708084.5542 389062.6569 700089.3188 444168.8687 716447.4333 736503.6919 550555.9654 468373.3297 343085.8141 608889.9135 631393.8522 683174.6512 246192.3387 727573.0676 525012.1821 931815.8217 1018403.4 695028.1117 780987.2361 608587.3874 1023634.185 276267.5694 616908.5505 574577.2827 710836.1171 586807.205 636395.3682 840942.6833 599907.7376 725386.1974 310987.8642 501585.0639 530330.4686 468654.9602 507448.5391 424713.2345 534745.8252 554081.1066 676623.203 736301.721 835369.9395 0 808376.208 712328.4539 801311.725 486775.5926 657713.8459 607153.5973 836181.2854 880071.0902 759570.5003 788921.573 291517.8608 721423.4559 509376.5089 0 466647.924 484378.1798 641204.4869 654335.1052 712777.4302 681260.7578 558955.2142 800878.9067 704884.1508 629347.548 767616.7419 502315.6885 610060.7405 625986.6888 687714.9001 1010591.349 865456.5233 715179.1519 772415.4456 394364.8915 215204.8133 565078.872 499692.0639 158.9503_127.8 - - - - - 158.9503 127.8 4 158.9777_29.3 3378182.578 7039820.341 5667843.074 6163727.365 39971933.3 38768071.14 18050364.93 22367215.15 30363068.75 37246216.38 28658159.45 24812626.27 21454736.52 27418265.64 17205328.75 24233218.86 18500439.21 15809265.78 21411178.35 21545476.45 25166228.43 36117454.78 21853201.04 22561832.77 38668159.64 34061826.5 21424682.53 19320550.33 28202389.4 29868602.01 31281182.41 23750430.59 31313689.66 23628811.24 28319576.69 31814934.43 26602328.48 33994624.44 20818323.94 23552751.64 25300244.39 30250943.85 34063202.3 32289835.33 44568949.63 45803056.33 9046276.175 8530822.502 7636386.139 8064024.848 6212791.723 6606788.834 16995956.73 19417346.82 38983081.89 16198467.99 24807782.92 28547587.33 25671760.74 26034403.2 14909528.35 22181321.31 40793953.54 28651294.95 29232883.91 26054108.98 22410427.68 25111703.56 19840181.27 26613212.69 20806247.38 29729500.78 17606524.05 18032106.41 21394639.45 29772504.29 24134831.08 18559742.96 29009590.53 33545584.04 16657364.9 22476912.69 37216981.74 46866157.91 23895532.79 32866559.61 27810627.07 28099245.31 25764350.95 35391918.47 23812951.24 25314788.21 39233463.99 42421724.27 6767785.26 5136772.822 7075106.438 4271725.116 6936068.132 6989599.443 15648791.63 15252576.62 39588267.58 16071032.3 33223645.61 29523992.47 29042104.85 26523741.81 27811900.79 27047931.24 24259785.18 21042500.26 53388592.85 26909509.87 22991154.31 21277090.52 24187708.04 23136624.65 30735010.17 31359932.54 14001186.25 13466013.98 29300991.76 25851038.14 19267511.65 26005373.22 27292653.76 25193291.37 41037255.61 26556701.87 41261719.99 26764651.41 30528657.58 25928976.7 27911892.95 27818695.15 19137781.55 23830704 28675472.22 31087062.66 38092638.86 31157578.67 6311387.248 7481352.368 5224089.042 8948563.195 9192536.832 9018173.144 13326813.87 13280376.65 31435861.76 14630720.27 16262197.24 17074777.32 28500531.19 37430016.46 26498334.32 34804843.61 24089780.62 31993710.65 38439474.81 32766426.78 43011797.06 36842524.97 34245625.94 29397545.19 22348952.32 12782187.28 13538964.93 32224795.15 26727423.64 33313147.88 18455429.54 33184292.34 36824117.98 27871121.8 28327375.99 29528402.19 21710063.64 27196884.72 44711698.12 28988330.43 22981912.05 18575360.84 26085385.67 31382225.8 31324770.47 9475781.334 10700436.62 8125692.61 6371658.995 158.9777_29.3 C18300;C19165 24-Dichlorotoluene;Benzal chloride M-H;M-H Multiple NA;NA 158.9777 29.3 3;3 159.0153_27 6248250.616 2806879.869 976289.6975 926938.6373 929559.374 2242932.77 0 2354854.165 2354372.698 1604777.13 1535487.329 1782612.458 2703817.868 3167995.846 2584632.309 1965052.351 2485316.664 2700723.567 2187447.118 2225390.827 4158925.762 3094764.072 4944479.233 2880165.981 1928458.199 1510844.896 2012014.517 2297929.38 2460173.662 3270282.626 2786948.373 1429262.199 2032019.122 4093170.234 2852989.422 1557386.189 4058376.15 2760324.415 3474501.178 869266.2935 6159821.006 3366337.994 1519171.778 2441283.479 1435366 1163321.314 3039464.157 2338665.403 2898168.973 2024784.037 0 4309197.081 2585612.975 3741033.079 5139924.128 2912782.034 2079608.872 1359254.669 3626847.411 3950593.913 1454530.844 1672374.159 2986353.105 555648.0742 3061196.729 3145747.071 3107154.289 2123632.033 2631987.924 2372085.043 1754186.593 1809636.821 3518820.826 0 2290579.431 3025829.902 5260832.424 0 3128896.018 0 1953788.133 1308995.375 2207884.882 4001569.128 2083692.238 3819379.076 504567.8218 0 0 2796806.568 3229782.241 3151228.414 2246896.262 1045048.69 0 3012295.849 2021358.543 1689574.954 1500246.862 3316007.613 0 1900294.619 2345109.6 2794484.601 4373679.872 980011.4164 0 0 3518610.906 2478065.73 2642125.982 2330182.025 1827225.948 2001415.88 2927370.159 2659583.798 2613968.1 2199745.799 816175.3138 4260922.382 2987984.65 0 4020653.267 2109390.654 2553388.33 1982910.634 0 3530635.521 1768981.336 2180555.509 3370004.367 2116423.907 3176114.156 0 1136376.141 4493969.137 770582.0637 408727.8805 3482329.385 3677338.889 2268472.625 3168151.039 4344105.715 5719429.504 1807996.899 1634942.784 1078664.356 3578680.226 3132520.801 0 4996447.672 0 2379331.966 1994272.671 2219301.469 789535.6164 1072814.232 1797013.991 2351010.078 3035496.828 3340454.143 2647471.13 2359801.294 1819726.375 1469022.004 2728450.544 1727792.87 0 3612724.672 3556017.113 2072356.89 3096097.158 3198086.396 1895605.197 2524987.729 3531681.813 3989793.916 2441409.76 3215099.676 2454839.566 1438668.855 2822036.157 2322881.563 4959306.389 3433067.322 3087023.138 1960835.848 873041.3658 876953.8786 1854313.819 5731860.196 159.0153_27 - - - - - 159.0153 27 4 159.029_133.6 782593.4692 353253.107 567063.2216 293637.1923 596115.1226 678199.6206 737888.5669 356102.8351 550566.1668 713631.3086 669596.5609 411030.9607 945714.8812 753521.5145 774076.91 579216.9928 616647.4712 909844.1058 224977.3346 882949.3301 830545.5828 646360.2481 617419.391 499133.6796 284404.6842 296650.0441 657544.2557 828671.9039 456566.1482 523830.3246 714651.9548 565452.3366 651991.1622 701628.9882 808268.857 630675.5199 568158.6952 522924.6134 759943.2049 749595.768 249740.4263 781338.4635 822895.2259 564590.9232 180829.4477 179384.6796 625953.3102 621292.459 588652.7322 878812.614 367036.8923 735400.7128 704482.8983 453566.1138 489998.6499 690868.2175 825825.0706 471650.5788 434593.5876 1032039.947 977513.1202 996429.7403 844926.3505 710170.0821 845159.4624 516085.8312 673532.8954 345673.2755 763108.8346 409578.1109 416860.8233 627209.7081 576739.6372 548655.5887 434126.0086 538847.7803 445159.8565 610151.2064 801844.0278 713647.7856 691433.0394 689599.9942 497172.5993 663135.3615 495159.6379 878121.9185 532455.501 667074.5452 285247.8377 730190.5952 632382.2162 420887.4239 459233.9845 944492.8944 299227.4334 502555.8567 599984.7513 589014.967 672591.5799 370381.2219 409064.0812 525557.5326 899376.9505 231852.8266 565990.0665 684252.2636 453905.1295 925250.707 446412.6661 792253.9328 365898.5041 498623.777 794830.594 720017.2646 735700.8825 347821.9998 837652.547 675541.6854 495191.6961 549513.4431 160579.7625 796555.3031 881592.4054 878375.9999 281188.7289 227259.8439 559316.6145 534042.7266 389578.0589 677433.5255 519324.4466 605270.0205 474700.8072 1098095.056 599052.8847 872458.7984 376873.6731 712272.7177 708564.9746 886866.0483 847575.3453 806875.1243 443952.8579 435418.0793 355163.9759 743807.5264 587707.9939 437613.0795 831255.567 750091.7812 883596.2486 1122837.203 747033.4366 770317.8635 839109.1737 665788.2103 145395.0544 738170.8321 260620.0847 707356.3986 499263.568 473179.1721 754049.9355 430341.8087 266624.7029 895794.3117 924948.2231 711403.9213 541871.024 925046.9607 227154.8697 342625.3026 785985.4377 573109.597 662460.6796 594787.5551 483941.2151 392168.1774 414938.736 642630.6289 287821.9456 304397.6179 512497.2953 450975.0937 598938.1398 845257.5741 424399.5322 429261.8207 466966.6283 457803.1262 954311.1411 159.029_133.6 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;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=FGSBNBBHOZHUBO-UHFFFAOYSA-N;InChIKey=RTGHRDFWYQHVFW-UHFFFAOYSA-N;NA;NA;NA;NA 159.029 133.6 3;3;3;3;3;3 159.0399_59.1 1634787.305 603688.0119 2207670.629 2261669.59 0 0 330805.9387 0 176137.2432 476893.4876 0 0 0 0 0 0 88986.51365 0 0 0 367302.0116 470014.2889 201408.0625 0 0 91282.31971 145868.632 119149.4702 469052.6087 367369.8224 304449.1194 0 0 0 454784.0893 91360.40485 413491.9445 0 0 341100.6776 0 0 0 0 0 0 2386420.201 2362617.246 580061.4328 373179.5728 2024888.289 1970065.063 0 0 0 0 0 0 0 0 124316.5043 0 0 230143.5998 0 128996.7708 0 0 461572.88 0 134339.5787 0 332755.2016 0 0 142461.0029 0 0 271097.9749 0 0 247445.4344 0 0 0 550118.2843 0 0 0 243432.9642 0 0 0 0 1704450.891 1746827.563 363084.245 256314.45 1846695.28 1906182.271 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 0 0 0 0 0 0 0 383992.943 0 0 0 0 0 0 0 0 0 1675285.943 1662091.867 247961.4255 119783.8225 1436248.365 1484525.853 458441.3158 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242818.1878 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1501813.151 1511481.054 125859.9269 1379944.288 159.0399_59.1 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 159.0399 59.1 3;3;3;3 159.0655_132.8 1076296.893 668353.3584 483593.7707 526854.0581 549331.2295 887056.0839 378893.0346 1062724.188 621072.8451 1066022.532 936501.622 1119372.657 885223.3246 696390.523 993174.4032 456108.3041 905679.4738 721142.7471 737177.5205 719355.1835 435763.7413 1109543.083 752594.8284 264504.545 729395.7743 838679.3436 564338.6602 873283.5838 762101.1761 624197.5749 242388.6266 472166.1427 1022862.921 1014072.846 708427.5123 494118.1102 1082861.475 409861.0555 814694.8212 878337.0746 1186802.302 713454.8208 580471.6171 947483.8397 779331.6067 367922.973 391361.0963 834414.1263 960054.1369 964406.5149 656581.3028 362650.2996 505046.4704 413869.2012 527882.5839 714759.3134 855266.3824 731014.3139 1019811.188 441631.2677 544058.8231 751164.6354 856211.5188 791860.2562 1371450.562 1201742.933 1296241.941 963372.3693 630639.8245 897734.2805 1011188.428 991307.4765 1265427.506 925729.4104 1180365.808 840245.2124 477769.2695 1058103.562 570913.5234 559727.0661 834118.2217 427177.2382 533716.4886 318170.0337 783671.4158 699815.148 558059.0232 612351.3751 783057.7212 932690.2761 853266.312 367494.2705 796549.3395 738494.5948 475299.266 403677.0696 701068.5957 601748.4692 485654.4308 444775.2775 778735.4593 574493.4769 263107.3211 616796.3376 831794.3146 851409.7567 657183.0112 675004.5522 175199.1321 689652.582 738735.2841 777441.8199 426914.8272 647259.3036 1064472.648 706221.6162 595867.9869 484417.4877 910802.2942 358346.3805 929083.7053 607758.2783 733269.8337 808296.4722 836305.933 886064.9147 782132.4207 998307.68 1021359.363 515760.1729 1013808.007 1082868.563 1036311.256 1022206.843 770251.0228 536846.0134 1260306.9 740618.8616 877578.2549 853961.4613 847981.2973 1340500.315 420985.4305 1023246.646 536445.4336 665937.6202 659444.4007 295829.5573 813669.5635 924603.0903 671490.9958 995385.065 503763.7066 869544.5144 440271.8519 534096.9468 747320.0067 258936.4945 620350.7085 819207.7489 572416.3291 825358.6051 855694.9612 1289682.034 689259.6166 615242.5222 658155.9614 1157644.277 967887.3259 1251166.348 639658.6013 852271.3273 1243869.996 1013999.273 766980.0001 638493.2415 789826.4269 744818.3002 395495.4728 601646.9177 562233.4526 1228818.47 586695.4918 866520.4993 764163.9737 758401.4409 614968.3198 472432.5881 386384.0887 457742.1219 985079.4987 159.0655_132.8 C02656;C04687;C16657 Pimelate;Pimelic acid;Heptanedioic acid;6-Carboxyhexanoate;(1S3R4S)-34-Dihydroxycyclohexane-1-carboxylate;2-Propylsuccinic acid;2-PSA M-H;M-H;M-H Multiple InChIKey=WLJVNTCWHIRURA-UHFFFAOYSA-N;NA;NA 159.0655 132.8 3;3;3 159.0767_142.2 624440.0485 302277.025 414838.3616 239617.1446 333704.2854 283235.2115 249298.5881 196037.6731 232174.8968 192742.0961 181677.2091 286181.434 267666.6466 443110.785 325646.8411 231790.2742 372366.8427 171691.3282 381286.028 417772.6062 462532.5631 339204.4553 222165.0602 245039.4583 304551.1561 348853.2923 306230.3865 345397.0123 364723.6329 342094.781 163116.5065 337416.4259 287187.2421 248166.0142 346234.7976 283551.9595 244164.0759 327405.9239 150442.9255 329255.1734 331737.919 235392.6176 219344.2726 336445.886 404572.6644 211462.5036 361545.1729 319402.3799 216522.4868 284001.4254 263254.5889 167629.2424 200670.1001 307010.9917 357589.5496 442761.1954 376987.3322 367094.991 383931.4549 405076.6158 311955.7727 428261.5683 339394.7685 513473.6642 594087.7374 260530.235 392064.0665 246430.1675 387646.9882 338690.4444 199092.8589 146481.92 288303.3293 269654.3349 311214.704 158917.362 434898.4563 319213.9233 449670.4262 180880.4775 290243.6942 141568.0168 212706.6001 268167.5658 278272.6554 242955.4815 279974.952 275191.6621 340557.6288 294232.4966 203705.3941 199856.1597 392325.602 292151.9462 245364.2636 282058.5902 289989.2606 311047.1006 232855.2938 248394.9948 205743.3212 245171.3077 252144.0208 356314.4458 198029.6217 316068.6528 294936.9331 291812.8021 220705.6659 300021.526 492417.9056 315403.7975 322434.7285 302443.2528 333327.6765 301020.1869 252783.3843 325038.3432 342364.1969 301973.3758 346653.3748 350032.4244 288093.7462 212092.8616 222388.8178 139214.73 359394.4828 311812.2009 279633.5486 409162.5195 233909.4167 350473.7092 318815.5731 306280.467 320935.187 372856.597 372677.1205 404864.385 260083.3577 410067.8251 198116.4318 167892.3852 292857.9684 422152.6898 391517.6731 244274.6145 286808.3055 164649.2238 127386.479 428639.6963 302982.6713 178561.1292 199600.3857 439601.4267 322041.1263 358518.9719 341366.3977 290031.6578 330264.3679 302481.9049 416076.3615 309515.9587 430679.1619 458013.515 368824.4404 347286.1845 253275.3338 223693.7165 441966.3729 230870.5435 183567.7329 240512.682 275144.0178 272043.6483 278199.5056 248236.5708 402621.7545 289357.7259 223825.8877 269855.4017 315354.1103 465252.8937 349978.3781 231886.9191 204353.249 411039.7189 388238.7683 343436.2557 136469.8937 287635.2591 296696.0563 159.0767_142.2 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 159.0767 142.2 3;3;3;3;3 159.1018_272.7 1146087.092 1973356.449 736441.3093 986742.1027 698529.6834 855660.8001 741960.0235 874809.4473 679969.4175 695222.9476 643047.5389 837763.3428 684407.4478 799363.7447 717838.5522 722726.9351 639793.3081 510807.0654 698181.0931 715815.7544 527114.2149 704149.0773 687526.0856 760439.096 382367.2542 765514.2237 572314.0295 756929.3767 821626.9701 855367.4213 762425.6274 677689.5073 731801.1075 517859.5226 633787.4336 668104.3579 591089.7285 462381.9791 468963.5146 715658.5099 638954.0392 679851.1458 699938.3885 740695.8425 655036.8243 741167.5761 1388248.79 1804363.25 1431435.009 1227811.167 709370.3873 1693989.605 672322.1241 948863.2555 833521.9447 864562.3914 881861.396 803431.3505 611553.1231 749548.049 491502.7362 596005.5002 472488.152 1185382.72 1188414.576 499925.0046 631164.2878 304506.0197 884736.5263 499469.4408 655274.465 806926.4421 333537.1631 556803.6292 802276.9145 508999.0179 830602.2445 836063.1653 874150.421 783669.3054 782332.5708 742214.4576 587942.3491 723025.9773 720817.205 820108.5671 720399.27 624797.7192 715203.5772 776614.8245 535929.8915 602940.8842 685178.742 500273.5274 1709791.861 971546.8275 1470503.211 1388119.446 1335191.968 862346.7945 770169.9093 883967.2748 660647.2454 767222.247 737875.3713 764391.4615 645300.5481 834476.5328 780225.8414 841155.2106 818201.4297 750807.3091 696832.8089 636960.897 631898.6679 631406.8111 455836.8933 573234.8314 822512.6554 668736.0982 606943.0229 834726.9832 815802.6713 495482.8467 639529.0573 764317.7178 381820.794 1086422.002 926498.6258 707766.7089 954637.0782 552943.8255 593802.7243 666905.7231 898862.4656 778092.8387 482091.0541 763500.2755 454713.6927 492503.1825 780700.6537 605104.6473 1119636.249 1360833.221 1493322.188 1375130.906 636409.1779 983248.4056 789957.6 356217.5191 812016.5987 805664.6578 793737.2608 499549.8269 460312.9325 802023.074 864378.7481 834958.4176 843788.2068 926255.1203 725935.082 570175.84 678624.6481 930759.2888 613411.8107 529351.4563 649458.6492 742141.2804 628276.5191 808737.2688 834068.4555 629391.8484 688540.8021 591942.0201 889265.5489 750390.9872 704624.3975 690092.9785 483027.0036 582806.7157 766942.3781 781080.5949 442032.4043 791376.8575 541771.2487 878505.0617 977199.5993 734240.7339 1720806.001 897697.3746 1661550.315 159.1018_272.7 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;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;InChIKey=OASKNPCLIHUTTL-UHFFFAOYSA-N;InChIKey=ZIWBCJXKYKOLJK-UHFFFAOYSA-N;InChIKey=LLPFTSMZBSRZDV-UHFFFAOYSA-N;NA;NA 159.1018 272.7 3;3;3;3;3;3;3 159.1019_184.3 3638371.257 1983827.901 2837613.304 2948062.937 4812726.136 4009307.847 2097802.892 2638222.7 1682847.038 2037587.226 2377678.306 2037718.343 2106318.23 3240022.27 2431922.938 2161303.729 1293436.907 3212702.118 2189948.392 961008.3259 1686592.568 2471175.295 1493134.128 2195438.182 2505790.122 1531007.728 1162979.204 2370079.625 1205465.968 3342698.013 1154690.999 2461910.967 2103287.17 398509.8469 1712752.104 2441182.044 1445479.564 2316070.105 827801.3763 1021103.608 2032993.643 1764381.362 1400164.797 1847234.106 1732186.394 1584995.348 996214.6286 1785794.877 2192961.177 2423721.842 2053633.785 2671618.279 4504768.377 3676127.824 3785111.556 1367747.45 3349562.99 3351639.766 1845157.081 2079538.506 932472.2245 1468986.732 3278546.599 1563477.567 836396.9338 3837174.989 884149.8748 1686595.167 2125161.539 1257904.998 1472055.826 1143367.841 1189342.224 2156539.524 1473712.456 1592209.061 1668969.908 1815620.921 2844644.22 2145862.649 2787357.214 2689863.622 2892234.692 1777375.939 1830250.181 636430.3417 1838589.532 1375654.062 984632.4017 2658816.41 1476936.956 1344904.76 1356860.502 846215.0888 2013916.142 1482295.663 1365835.907 1908318.67 1951945.192 1031662.057 3714696.716 4115175.084 1904510.321 2140400.865 3508875.014 2725455.885 2396765.871 1220961.258 2108454.87 2623056.744 2605354.74 3882860.088 2012365.186 1890996.481 4190936.563 1584362.166 1693577.183 2225981.59 2155251.048 2720951.775 2623867.771 2608479.423 882853.3552 943904.1061 1259945.35 1248929.972 1326146.462 2102374.435 3268027.228 1708338.932 1301116.871 1883342.367 1188047.019 2644724.315 1910213.208 1836210.969 1873180.721 1188661.148 1496676.021 319979.5061 1814763.351 1941299.046 1809877.537 1802150.484 1100820.809 2652797.396 1657086.275 1834097.826 2797610.084 3686083.214 3588732.294 2026938.325 2236063.157 1738998.347 1635670.123 3070771.202 1425850.673 3064560.236 3170213.143 2407391.97 2236606.512 1418887.369 1198721.084 1856863.01 954001.9171 2240613.009 1746721.154 2048854.841 1779861.435 1184377.704 1752001.053 2144366.713 3360337.664 2012937.677 1231728.811 1468227.194 1364477.423 988309.3171 822895.312 2518305.669 2284990.59 974702.3525 2358041.397 1938332.437 2910012.138 2083709.975 1082558.535 1546796.339 1996668.87 1323219.058 976632.1587 159.1019_184.3 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;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;InChIKey=OASKNPCLIHUTTL-UHFFFAOYSA-N;InChIKey=ZIWBCJXKYKOLJK-UHFFFAOYSA-N;InChIKey=LLPFTSMZBSRZDV-UHFFFAOYSA-N;NA;NA 159.1019 184.3 3;3;3;3;3;3;3 159.1131_35.9 186399.1102 5732701.077 8402777.301 8620455.34 217431.7071 0 0 0 0 0 0 0 0 0 0 0 157487.9707 0 0 0 0 0 0 0 0 780996.1225 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6670166.519 7494927.773 7063203.798 4858452.044 7333535.128 7118563.086 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 3788924.373 4805871.582 3368755.159 2802201.687 6141094.944 6195316.504 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 4092362.197 4890985.429 3992427.401 4463272.903 7056543.477 7013816.015 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 5460325.735 6061031.752 5098850.584 0 159.1131_35.9 C02728 N6-Methyl-L-lysine M-H Unique InChIKey=PQNASZJZHFPQLE-LURJTMIESA-N 159.1131 35.9 3 159.1171_87 11130291.08 319516.4097 6872358.395 6844745.499 87618.94656 82844.36957 0 0 0 0 0 0 0 0 0 0 442999.9591 153738.8807 280568.121 0 0 0 0 0 88781.98119 88917.52873 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 70827.83082 81912.05417 6463941.85 6143149.058 278821.996 77967.29614 7703297.679 7593572.177 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396048.5288 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6568298.931 6583342.002 52253.41796 0 7039832.299 6994300.182 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 6062383.46 0 0 0 0 0 0 0 0 0 0 0 0 436776.0462 0 0 0 6853502.007 6868980.587 0 22850.4653 5455257.968 5309067.02 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 62409.2113 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5448342.392 5402584.382 28116.85767 10933701.68 159.1171_87 C07523;C14465;C14981 Propofol;26-Diisopropylphenol;4-n-Hexylphenol;3beta-Fluoro-5beta-pregnan-20-one M-H2O-H;M-H2O-H;M-2H Multiple NA;NA;NA 159.1171 87 4;4;4 159.6876_204.6 1564388.887 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 752157.8479 738303.8669 639419.1602 630806.7722 828111.2223 698365.7102 0 729241.8005 860416.7351 802134.9845 769243.5501 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 727619.9014 754044.6855 0 0 0 0 0 0 0 0 0 878409.7391 862578.5874 1046115.924 950532.0119 1000767.166 850889.0316 839320.79 1051586.679 1006442.617 905375.4771 931287.4909 893018.181 897941.1424 871779.3241 987460.7153 859286.3612 911847.1585 1061238.499 940975.1927 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.6876_204.6 - - - - - 159.6876 204.6 4 159.8443_29.3 7227584.973 0 0 0 1216710.992 2092476.261 6486523.682 8926445.953 4835806.125 4329656.32 4671997.223 4435675.141 6602858.058 5251665.826 5336704.303 5821684.927 6693686.237 6357590.919 6198624.116 5170648.97 5402790.738 3801696.023 6265760.819 4787195.443 3148262.052 2901630.673 6015297.794 4984200.851 4081821.668 4691015.53 4525861.726 4548772.54 4821919.146 3984617.367 2511113.074 3944403.145 3564532.418 2346942.137 4684492.375 3010089.314 3047108.365 2930447.221 2176474.993 2593417.099 1220702.894 960393.424 0 1139706.372 0 850139.682 771423.4756 1085975.317 5433163.971 5884809.377 5144226.457 5696194.46 4549166.276 4815227.629 3994519.405 4982729.708 4748606.346 4854773.768 3455557.859 12442251.31 9611250.181 6747886.84 6413982.139 5177371.801 5696200.256 4319800.765 5304582.954 4527776.121 4184883.378 4243077.493 4173967.718 3236475.576 4058215.934 3992699.236 3652308.807 3384310.697 3798882.182 3528809.325 3347450.783 3121741.659 3512641.594 3494354.53 3534635.87 3466049.965 3151971.836 2994072.844 2905870.808 2915113.429 2523680.262 2366478.798 2266653.989 649039.5022 684405.6073 0 0 0 5534875.115 6858291.411 5234211.572 7775444.54 5735119.036 5321064.855 5693505.325 6025700.625 5829675.786 1967061.823 5917439.561 5611907.685 3284801.548 4033039.404 4902595.486 5985896.693 4712107.843 4501111.005 3457934.504 4590971.014 5084000.616 4691744.327 3578952.268 4591739.33 4013263.506 4004951.41 3886553.063 3807636.473 3115055.625 3851450.775 3143600.266 3617891.232 4159533.43 4670169.156 3793087.503 3289349.108 3483035.382 3294081.568 3168218.583 3122514.66 3094042.858 2399529.665 0 0 0 571813.7685 3093457.875 2480384.712 4717028.017 6156937.456 4502816.177 7300971.291 5964886.188 6030092.856 4588059.212 5203371.615 4765017.125 5600490.72 3489097.326 4401666.635 2388543.383 4507421.108 1513080.475 3672866.04 1640691.686 4703635.606 4858232.732 5193018.423 6108583.045 4694737.481 5187102.439 3564767.829 5521567.611 3749158.262 2449703.612 3941898.865 3423381.341 4122382.483 405449.6563 4106589.255 2976045.304 1951258.46 4650641.139 2730573.674 1695716.397 1666867.084 3795492.967 3584334.396 458611.847 2320259.737 3534056.873 159.8443_29.3 - - - - - 159.8443 29.3 4 159.8593_32.5 716228.7864 0 0 0 622960.4144 855736.3914 1268859.43 1689208.951 889634.0078 1532617.741 1736981.067 1498437.524 1356729.047 1931490.84 1329785.768 1842523.976 1565924.14 1391149.016 2349179.624 1559478.637 2305669.483 1450323.379 2665098.532 1907935.462 2227995.958 2377805.247 2428082.771 2587945.065 1485400.371 2626927.719 1676492.148 2137446.731 1930110.736 1225409.482 800430.9623 3140167.875 2074732.71 1615053.914 2050533.827 1034877.042 1768997.14 2110105.821 1348175.767 1547974.877 1331551.006 1453288.397 0 0 0 0 0 0 1275935.988 1389012.862 1035213.591 1352237.733 1169799.789 922284.2992 1234007.942 1672485.036 1220592.348 1341938.475 1289347.637 1852090.635 3050951.366 1673099.363 2116442.095 2961949.92 2339980.107 2129809.7 1620497.35 1626521.301 2360406.717 1904037.234 1906943.536 1660975.86 1645254.158 1799508.015 1290231.492 2260279.679 1922614.948 1983858.622 2159801.597 1706309.491 1904272.578 1032305.317 1881818.592 1175522.987 1739275.4 2446071.275 1268840.169 1756010.462 2451002.323 2071282.672 1351553.395 0 0 0 0 0 1247201.243 1367029.064 1537188.433 1651387.473 1117694.089 1369672.319 1641231.918 1783181.641 2670274.031 1026382.027 2877509.228 2542307.303 1293518.396 1797753.851 1281506.441 1832891.923 1670602.739 2284669.475 1137632.11 1406052.511 1590221.992 1556690.5 1708416.526 1517637.881 2058637.298 2392851.855 1712730.87 1521773.898 1562753.591 2349859.212 2005669.071 1903938.895 1426629.877 1332859.46 1592791.697 1190541.992 2263463.858 1850479.243 1471663.821 1262006.428 1731683.166 2502452.626 1161613.083 0 0 0 0 0 1269409.919 1327328.518 1244927.711 1609540.552 1458487.77 1442611.317 1310693.46 1742066.616 1664525.291 2813149.198 1648297.321 1648211.758 794696.1678 1854497.149 1262570.126 1696105.746 802582.571 1971169.253 1878175.764 1607806.346 1408524.378 2301550.932 2997324.344 1310534.241 1927280.433 2297487.985 1170855.68 1670529.736 2365085.853 1496107.073 1586159.645 2443591.753 1115461.207 2108618.31 2005785.451 1505262.816 1842717.603 1712876.206 1493049.278 0 0 0 877876.5292 159.8593_32.5 - - - - - 159.8593 32.5 4 159.8927_150.1 1993338.745 1129920.294 1695055.708 768697.7007 520763.0849 313816.8199 491792.5699 399637.1572 1635792.21 1138830.832 0 185466.7657 407624.065 0 0 0 0 0 0 0 326203.1377 0 0 0 0 0 0 229539.7262 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1133339.745 1201441.805 1799124.123 1496964.98 874460.5365 865064.9945 0 0 0 0 0 0 0 0 0 1418395.108 0 2944322.608 0 0 0 0 1151757.708 1230176.815 0 0 0 0 0 0 0 0 0 0 295627.7088 0 0 0 0 0 1117296.324 806111.9593 0 0 0 0 0 0 485842.0949 723919.4109 767634.3313 1352361.425 1119846.46 632259.7103 0 0 0 0 0 0 0 0 48736.89849 0 0 0 0 0 0 0 0 0 0 0 0 0 2657727.937 0 0 0 409042.6553 178435.5969 0 0 0 0 639714.2163 0 0 1013420.123 0 1274881.395 0 0 0 0 1293443.409 1273321.926 1290316.59 0 987188.5332 968803.0432 0 21138.61539 0 2181116.745 0 1631517.327 0 0 0 0 0 1098178.071 0 1464902.645 0 0 0 0 0 2641362.933 0 0 0 0 0 0 201538.1438 0 161743.3765 222538.7647 0 101257.5151 188999.9463 0 0 0 0 167414.6635 0 854658.4441 1103336.852 1174985.236 0 159.8927_150.1 - - - - - 159.8927 150.1 4 159.9385_218.5 289803.8866 243857.3934 377482.065 373860.0704 76660.98648 329025.0585 852963.8914 965575.8193 826611.6619 774551.414 802928.6544 425587.4469 530869.0855 401256.2345 708734.5667 631026.0332 751271.2555 754770.1381 548981.6635 599287.0872 272607.4428 360980.7095 687269.3125 498540.4519 454427.0955 479113.0581 406334.5631 412064.3958 346500.7183 341750.5727 393084.3033 488029.2181 393476.5601 700636.086 248305.2286 245861.0464 181846.9485 548818.4402 524733.6255 589051.2494 385798.2926 239979.1034 512609.6066 511346.1887 651136.1867 435305.8321 394251.6972 169158.9409 0 259979.941 1645662.696 275659.4112 194602.7638 300864.04 235249.7664 818049.9838 827184.8613 633303.7851 500417.3929 418320.8673 612364.8003 644496.7221 539798.1386 501003.2066 490079.2577 527938.3516 437302.4343 500958.7674 538811.8489 493057.2094 511893.1726 179733.3948 524132.523 594237.7737 346362.239 397391.2932 544410.6701 486462.1651 460888.6906 577511.3673 456838.7076 544624.2399 412794.456 322221.015 262457.8206 461346.1534 523426.7233 213427.7479 445705.8943 393271.7759 553947.0692 235284.5336 414764.4212 488160.0054 190727.9237 147608.0082 184249.5977 0 0 308690.8347 0 417808.8649 253215.7738 695004.7332 80728.1291 618975.8693 577842.6892 444002.7429 663658.779 324158.3828 407140.3905 364420.376 0 381983.3002 736579.7953 676784.0169 462018.8686 542771.3425 416790.1046 385357.3671 677008.3119 608623.0847 486590.2766 324649.3162 334057.5465 310434.8852 470581.0667 680152.2145 501389.1322 467484.1193 409714.5419 563584.2377 0 606092.9538 313385.0976 616154.7837 601566.388 594924.3225 672145.5133 415336.799 670128.9549 519072.3791 0 0 0 0 433838.5799 323729.4241 0 352123.1317 204625.336 470911.9636 577212.521 388022.196 668055.7845 472538.5139 272991.8877 0 469365.299 520760.6257 0 0 814445.5074 447136.8172 519357.3656 590459.1249 605159.6481 598415.7383 685755.333 428489.5519 531563.1176 0 524276.3749 474839.2214 0 385802.1535 574701.9675 0 214413.2798 355813.4602 0 288104.8938 345556.1394 461568.0672 485211.8894 467305.8072 0 0 870888.8296 91542.28984 663895.2995 159.9385_218.5 - - - - - 159.9385 218.5 4 159.9785_36.9 4364369.626 1039362.48 893740.3844 322892.0812 4883488.199 5059068.461 2202712.099 2990197.837 3550824.759 4908812.694 3451333.726 3059833.526 3124710.53 3897628.328 2482181.363 2563511.353 2114327.378 1896240.06 2646807.857 2727618.406 3144365.844 4028817.892 2467296.814 2483925.662 4829929.892 5218178.319 2778351.393 3534659.447 3273543.945 3792220.614 4172568.147 3306462.276 4522524.32 3154720.948 3699415.449 4597160.575 3366707.577 4458452.182 2451023.624 3103488.466 2873384.338 3998432.712 4344330.28 3901995.676 6778545.615 6011340.823 559366.0309 738000.8513 514714.349 3633653.553 1492906.373 3507465.405 2765084.363 2175508.489 4340007.246 5513703.585 3028731.16 3473051.622 3001453.316 2934917.783 1682532.842 2464050.474 3902420.535 3013064.254 3224948.227 2552008.66 2719031.172 3153922.458 2305314.329 2995315.43 3886253.599 3021892.351 2354650.789 2006706.002 2544284.475 4016436.767 2846551.795 2217272.337 3389446.936 4811584.299 2011521.037 2315691.434 4762979.637 6013529.268 2965231.489 4347312.401 3254416.254 3314588.948 2481854.634 6266801.767 2908333.243 3758062.528 4194497.208 5405311.576 1502772.623 1312942.053 1030462.568 1492765.52 867127.7191 2041305.133 1722406.151 1660226.629 4906302.797 1842223.205 4724137.131 3594742.427 3797880.671 3288281.398 4217592.448 3122272.921 3265696.249 2723176.511 6819579.939 2784414.696 2714949.689 2774929.585 2811326.631 3001342.146 3312850.603 3912795.23 1354094.629 1454826.539 4238260.518 2761572.985 3553838.525 4029782.416 3068293.869 3699327.526 5724888.459 4586652.794 4616119.004 4079581.811 4450573.876 3016250.562 4618004.241 3770383.511 2112095.041 2663809.656 3860880.753 3839823.264 5346523.071 4617969.838 845528.5589 1074064.619 627605.9706 879839.0544 949326.3089 863839.4279 1379684.346 2398941.001 3702530.26 1736299.405 1708799.512 1868022.273 3865791.57 5210111.933 3213152.282 4139461.952 3022851.245 4360977.121 5169891.981 4330232.19 5967899.046 5275229.551 4568599.228 3824974.629 2913496.1 1866432.346 1335576.544 4084744.527 3404600.183 4221171.023 2080799.137 4605315.984 5242885.658 3998577.401 3324472.327 3519846.802 2755547.346 3508263.28 5559388.222 3811766.329 2801340.271 2442766.766 3327704.457 4066121.699 4212409.161 951479.0188 981334.5973 1253860.697 4541042.218 159.9785_36.9 - - - - - 159.9785 36.9 4 159.9811_29.4 0 0 0 1745316.759 1972678.612 1972419.557 2006818.066 1487411.998 754407.7051 1176920.929 1372499.462 1000085.563 2299971.551 1339549.371 2441776.469 3085217.43 838964.5079 1460874.606 1609700.986 1764278.787 3725786.787 2427578.932 1789196.429 1972303.966 2555114.727 2920832.816 2460471.814 3350890.893 1801428.32 900431.7199 1870242.94 2216766.057 1368211.421 1515813.82 1716078.511 2129323.862 1342804.128 1933134.219 2208410.302 1662043.787 2848996.382 1578589.213 1309582.66 1293289.216 3088270.635 2687351.644 920109.3016 634096.538 1241680.892 845322.6538 0 0 2272641.802 1922077.7 1362724.822 1305164.546 2265749.253 2204589.709 2054181.106 1539041.535 1402743.599 1475272.012 3406383.673 4196114.888 1889736.184 1987533.823 856757.5909 2030149.684 1685927.924 1509833.14 2236888.24 2427808.355 2061922.845 1739894.345 2218150.329 1177784.702 1181013.345 1623078.436 2026818.833 1439215.327 2498535.541 972987.1531 1947019.764 943065.8458 2645357.134 2434153.244 2108938.448 1542281.323 2194443.682 2578802.189 1736679.393 2026332.626 1747620.8 2333140.334 0 0 1356192.392 0 0 2227484.418 1079976.273 1812898.831 992378.2898 824948.5229 1192504.348 992316.5492 3068621.312 2548717.411 1935089.7 2310072.921 3069900.114 3019545.812 1014014.52 1897809.553 1722453.062 3417644.917 1598625.488 2169393.051 1542607.642 1284631.391 2126058.465 2442414.72 1754909.722 1375993.237 1623244.755 2863648.615 1679250.061 2454197.918 1666610.597 1952502.485 2375360.158 3111667.068 1061197.09 2399696.383 1921830.129 1496942.347 2465682.06 1297255.033 2523003.599 1899010.023 1610178.124 1754709.065 0 0 644746.1644 0 1223609.116 0 2890607.648 0 2600835.51 0 1344276.854 1538386.622 2158672.249 1471716.628 1887155.417 1118741.634 2242149.827 1878465.048 1424673.121 2550188.259 1632003.758 1086762.069 982893.6735 3355584.365 3061825.768 1599847.668 2233916.517 960736.5084 2371219.708 1523065.583 2697053.274 1847487.133 2025801.04 1576420.77 3196347.961 3217548.889 2006018.903 1649335.422 1066381.506 1185084.947 2141001.818 2392888.867 2016734.914 1735863.73 1810343.301 562871.83 691063.2993 1191759.93 0 159.9811_29.4 - - - - - 159.9811 29.4 4 160.0607_22.4 1878054.626 1937721.471 1665148.98 1734560.643 5556479.969 5862612.879 1367342.173 984026.5911 6929640.767 2714952.897 2802599.967 5989838.661 9129875.449 1814599.3 2378774.434 1914091.741 2577661.82 858743.7973 1442263.582 798440.0875 2662308.549 2544009.568 3132076.096 3585803.77 4582178.029 4920471.199 4172426.109 3495130.885 1931402.828 4259079.669 2973298.615 2946178.551 4736768.242 2567949.396 1551767.224 7184272.54 8511577.182 3026183.871 1308843.7 4086323.555 2014692.484 3690666.003 1406417.055 1542313.005 5198629.545 5339927.367 1329860.24 1351809.276 2111193.705 2591651.454 1507847.668 1605364.346 2175679.665 2049367.934 2261571.706 1417977.116 1772022.238 1967453.205 2449554.753 6720668.557 1969639.468 2612841.541 4447714.36 2908524.912 1780516.335 2495015.915 1280908.3 2771896.465 4610358.176 4566913.843 1929662.945 6286227.621 2324542.152 2218516.991 10033424.75 2427088.713 2668342.089 2149229.12 2585983.395 4165695.632 3049182.619 2407530.631 3385865.913 7609606.024 1173003.377 9873443.132 3908288.846 2874164.099 2094087.82 3871241.06 2361179.539 3379038.187 3827708.413 4058633.885 1721330.589 1646110.117 2435582.411 2233994.066 2078020.237 2130922.667 2279724.939 2219386.737 2955721.925 2607613.316 5892483.2 1579376.987 3026769.833 1719487.708 1915292.041 13631541.13 4055737.44 1673924.385 3489514.384 2093582.148 3289274.758 2261081.857 2486349.37 2748778.365 2268600.562 2480511.762 2347712.971 2922398.106 2084361.894 2873538.433 5681034.862 3175183.21 2243675.502 2835072.98 4615697.009 7013195.536 3305900.244 2919686.217 5810401.694 2400171.031 6921483.588 2342432.926 2798716.182 2335377.363 1691027.022 2689579.947 3464623.507 3607018.278 1927277.7 1994886.644 2460747.669 1874494.353 1658996.177 1614542.322 2735918.123 3275897.154 2310042.575 1154846.631 2046806.862 1950110.885 3506078.865 2294133.522 3105134.995 2504410.562 2349530.161 6686318.228 3699742.602 3879201.787 4154317.873 2413711.088 2743850.545 11375208.97 1423166.244 1812301.626 1927211.229 2915901.267 3042010.443 2240366.038 1800686.884 4172938.595 4135530.699 9411980.014 3529146.895 2222384.984 3446889.771 3618491.687 4603650.095 5235669.827 2652643.258 2871497.385 5615611.134 3421653.059 3616551.54 1594324.351 1711965.23 2008765.064 2756006.929 160.0607_22.4 C00956;C00956;C00956;C00956;C00956;C00956;C00956;C00956;C00956 O-Acetyl-L-homoserine;O-Acetylhomoserine;beta-Alanopine;N-(D-1-Carboxyethyl)-beta-alanine;D-Alanyl-(R)-lactate;D-Alanyl-D-lactate;(2R)-2-(D-Alanyloxy)propanoic acid;(R)-2-(R)-2-Aminopropanoyloxypropanoic acid;N-Methyl-L-glutamate;N-Methyl-L-glutamic acid;3-Amino-23-dideoxy-scyllo-inosose;2-Deoxy-3-keto-scyllo-inosamine;L-2-Aminoadipate;L-alpha-Aminoadipate;L-alpha-Aminoadipic acid;L-2-Aminoadipic acid;L-2-Aminohexanedioate;Alanopine;22-Iminodipropanoate;meso-N-(1-Carboxyethyl)-alanine;L-Glutamate methylester;4-Methyl-L-glutamate M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=OYIFNHCXNCRBQI-UHFFFAOYSA-N;InChIKey=OYIFNHCXNCRBQI-UHFFFAOYSA-N;InChIKey=OYIFNHCXNCRBQI-UHFFFAOYSA-N;InChIKey=OYIFNHCXNCRBQI-UHFFFAOYSA-N;InChIKey=OYIFNHCXNCRBQI-UHFFFAOYSA-N;InChIKey=OYIFNHCXNCRBQI-UHFFFAOYSA-N;InChIKey=OYIFNHCXNCRBQI-UHFFFAOYSA-N;InChIKey=OYIFNHCXNCRBQI-UHFFFAOYSA-N;InChIKey=OYIFNHCXNCRBQI-UHFFFAOYSA-N 160.0607 22.4 1;1;1;1;1;1;1;1;1 160.1052_41.7 417807.1802 597757.7262 470917.6079 487498.4551 460538.1902 0 170225.931 323641.0985 326825.8712 200863.1014 925813.7515 323372.8383 451266.1619 162455.337 118116.5805 2688.524221 268897.4043 133194.7838 254627.126 106497.9411 1010396.246 1061376.557 887864.2548 194115.2341 805247.6307 0 333328.2164 389388.5381 373762.4454 635095.4738 699942.1011 416935.3952 1446435.081 688170.585 145453.7158 443758.9902 59901.34854 13754.55732 229952.5149 0 222333.1045 155986.6151 305465.6879 720697.1873 827646.9895 0 346544.8056 284986.7234 669667.4084 578699 713210.6892 354397.869 187677.4532 276839.2045 202585.1047 852352.3033 362148.222 1185897.397 1198247.986 220841.6762 93185.10333 24501.93418 1221882.516 198885.4059 100746.1949 226503.0848 447941.0843 0 698927.5475 687920.3428 447123.9556 0 229158.0463 362097.3282 0 83848.38259 336532.3671 648457.4781 270653.13 544901.9618 256220.1342 101945.7342 107208.2977 730727.0029 282490.1869 217780.6243 0 169861.9616 140564.2561 1437349.503 497781.696 195607.8785 0 376620.8018 332096.1215 368593.7137 504189.7242 518548.3294 566947.6598 756527.6544 238975.6406 0 0 309319.2044 923177.2387 136990.3607 1352314.442 0 0 0 808696.8709 0 0 12238.51027 1084060.377 484385.3618 976232.2215 227275.5459 1123385.533 0 201185.1103 277468.8221 523784.4815 286552.8579 470253.8924 623147.2027 239085.9132 795210.4509 1042944.86 571348.2509 110120.3969 323682.8737 728388.8842 0 590616.8065 0 436578.6342 0 0 0 259086.257 977761.9166 229940.0171 491399.3223 539558.3841 725588.5191 538297.2101 554023.1234 446384.5786 218470.5406 0 201713.6811 368568.5776 0 0 0 258418.7423 838186.7982 292951.7853 1031068.462 24125.96605 292602.4689 0 507958.5475 185998.3141 935943.3243 303909.9484 1216975.849 308097.011 1182419.346 240172.9293 470130.3503 780995.7502 0 0 284081.3423 347987.5314 414225.2948 708495.0416 0 1217778.653 488083.8824 218644.876 650600.8409 0 953509.8749 45850.73857 362551.2086 298826.2423 567078.4767 528512.4749 160.1052_41.7 - - - - - 160.1052 41.7 4 160.1205_88.2 1755004.99 0 872003.261 893626.1973 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 826336.7103 733225.0438 0 0 978586.2487 1016326.283 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 0 0 0 754376.6846 831296.2654 0 0 678905.2139 679866.0253 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2739858.948 0 0 635209.651 0 0 0 0 0 0 0 0 0 0 0 0 354905.4349 0 0 0 690180.6183 676725.3757 0 0 634755.1347 621593.7362 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 631662.5103 612639.7385 0 1893535.598 160.1205_88.2 C02290;C06850 L-Carnitinamide;Bethanechol M-H;M-H Multiple NA;InChIKey=NZUPCNDJBJXXRF-UHFFFAOYSA-O 160.1205 88.2 3;3 160.8038_30.7 1725994.539 0 168948.8462 0 1279263.985 1891440.176 1641864.897 2435182.711 1657045.61 1966809.92 2761148.748 2371369.765 2573686.271 3193335.981 1841777.655 3430282.951 2538823.935 2227772.216 3506871.573 2426404.779 3904330.699 3043002.784 4222333.451 2859470.295 4240201.312 3993620.027 3343533.661 4339668.311 3090806.973 4355335.7 3623255.24 3540760.559 3646116.87 2177044.626 1174881.54 4578958.227 3856592.723 2073986.948 3307892.49 1811579.312 2747991.253 3950961.096 2342572.964 2367910.222 2330637.44 2042810.875 0 0 0 0 830261.024 0 2652340.288 2549521.369 1641101.917 2734822.055 1588471.092 1922993.904 714689.0793 3125864.925 2232557.513 2709357.562 1811532.743 2033357.78 3688971.992 3058850.694 3504100.951 3941741.969 4052713.089 4451516.188 3706416.735 3558253.923 4441544.944 3355590.416 3487437.464 2775709.834 3307523.641 3871661.917 1955053.471 3655293.407 3584405.789 3658746.118 3408083.108 2771676.788 3647060.18 2155175.282 3800176.921 2379201.467 3522106.595 3673852.776 2522660.005 2991708.496 3337364.717 3017469.884 1396658.9 0 543810.3692 413295.9295 0 0 2523416.883 2556129.214 2540820.488 2082908.982 1929613.843 2481700.111 3325013.341 3765082.789 4625185.616 1579721.115 3865932.165 4102923.307 1999818.253 2990272.126 2173665.647 3549994.633 2657398.701 3899356.327 1948762.089 2023468.5 3205192.15 3160949.034 3342852.342 2727145.007 2567640.783 3037664.328 3230750.365 2085882.513 2194749.81 2848737.041 3139928.194 2810993.857 2514712.896 2942316.573 4181197.169 2024711.802 3115542.534 3589283.32 2239559.769 2665662.051 2583256.514 3800366.445 884539.4123 0 0 0 0 0 2925381.075 2459136.619 2423078.162 2666605.454 2768079.928 2817422.768 2440111.851 2595645.398 3828618.985 4857558.3 2258104.258 3000991.75 1562814.698 2815883.086 3137915.419 3213122.058 2451188.091 3727063.606 2513195.199 3233903.08 2416447.811 3435920.621 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8231969.391 42596530.83 29254635.32 19389609.29 23853472.77 9293092.845 58565748.2 26168924.82 18792841.35 15375567.8 13538260.8 9895343.415 5418003.224 9905230.257 8404968.707 37100263.08 19310026.24 19077732.29 9800547.664 9437903.549 8033244.648 8035849.481 7075736.645 4088880.204 5340943.895 5369090.241 4718022.56 4277613.279 4272217.982 29568442.3 36282266.73 25280950.12 65455972.72 24337972.51 5248119.193 10280188.51 7181801.343 6370921.99 6837701.258 6652619.728 28686442.34 12030428.54 7953448.279 8019906.505 25921156.97 14476712.61 4918165.774 4075701.231 18150920.24 45318150.96 38267427.19 35077372.64 67365241.84 20952970.89 52337649.72 6371304.251 69793420.18 20240048.16 22101437.84 121136085.1 39085261.99 16374523.93 9762196.308 19620915.83 44758158.71 26997653.02 7258186.816 8744291.539 4619914.932 4819345.796 4261072.215 1033307.788 3281395.457 3024341.954 1984865.046 1404157.877 20487569.63 24062439.81 45847395.29 4566074.944 19434827.16 9846613.357 8111926.783 6779482.908 47199586.71 19103735.04 29831048.18 40737635.51 42982761.94 22782488.8 36705238.85 21181512.11 15466337.93 25422647.51 1591338.196 1730674.951 8439994.679 39494134.25 95560252.02 46969915.57 9670131.137 18364075.88 32382026.03 115729578.4 30213485.27 56360270.67 45349532.67 47047462.98 17582112.41 9398722.243 12012666.54 18755653.21 22196197.69 4224388.886 3776791.608 4829838.468 2787729.244 2606576.26 1367909.052 994223.6253 3860512.028 4010507.003 1865311.408 2107811.467 64200027.02 3673565.397 9730145.719 6609423.924 28892045.06 16601970.18 74552271.81 25938428.65 26721313 23326577.63 49333731.87 23570379.44 89249114.35 22855303.2 4774328.519 20745518.79 30737907.77 1464039.821 2044224.775 55490870.89 80126525.37 7403639.232 10525855.19 15240356.32 61824962.08 46510845.6 22710128.42 12391552.76 53521366.62 14422376.54 13087247.22 22494237.45 17177036.75 3087217.377 47930191.26 3494325.494 4120326.078 3547640.674 3200106.608 2050462.091 17873440.96 160.9979_24 C14700 2-Chloro-112-trifluoroethyl ethyl ether;Ethoxyflurane M-H Unique NA 160.9979 24 3 161.0083_24.3 5043356.126 989993.4178 1680745.556 1920602.447 600351.8554 579484.1206 3137796.175 677694.4424 1111538.069 845360.1106 8744943.965 5257852.593 1028292.569 539427.1186 4198942.238 4909993.715 2244404.243 651779.1124 524044.3665 2791701.893 1411338.04 5521301.421 6632668.683 4468837.989 627765.0943 760909.8495 3843338.802 519745.2069 3802143.192 845569.2057 4454805.275 739183.6838 6956724.454 921096.6092 1019995.699 726859.2706 6916955.671 737402.7442 1264029.821 2386171.962 646551.4775 1098609.2 580906.7969 925911.2426 665447.3373 579684.1359 1729147.162 1693028.721 1086285.565 76063.7662 4505425.625 4041864.839 319695.7861 1155781.746 5549957.771 0 3268679.777 3168919.14 0 4447538.676 3572605.325 9103554.386 3894360.455 3382692.296 2856767.557 3290338.993 3563332.512 4518473.855 0 2658012.932 2414756.827 2265094.183 0 0 1757279.335 2399941.254 4122329.827 2747321.322 4035726.218 2897849.655 2531355.208 2518029.018 3196907.826 0 0 295052.925 3252945.019 2846849.905 5686808.216 0 2654626.443 2118632.24 0 0 2774437.452 3913335.492 0 514986.0906 4857751.616 5860720.188 351000.2624 441621.077 734550.7479 4904982.9 1225488.373 1314366.751 339880.8996 3718913.182 1904174.699 2614472.797 857286.5647 1051253.871 497571.9504 2253483.711 439543.6241 3462091.2 4651639.092 3148710.38 3702314.365 3327940.854 274425.4413 430795.8231 197795.9597 4903301.471 7130156.387 465431.9101 3827789.909 487984.8457 344278.4276 6031423.62 2627180.489 5110469.825 4722775.719 2702097.157 449128.9656 3076625.128 2166149.934 4960949.29 229889.803 508654.6377 174165.6827 501753.6574 2524692.697 3050761.527 590175.708 487260.5012 1889784.235 3018027.217 0 593715.7873 261116.2895 7823293.882 3633677.476 1722669.946 2072737.459 4113723.016 995670.9708 930082.7576 417930.8772 5421773.696 188504.4278 1975735.53 4719887.23 5280344.391 4257281.877 5300722.049 3874410.098 645469.1731 0 2510854.902 6487753.77 1560791.422 5146793.251 615493.7138 3606224.708 2598415.843 590362.211 4548114.067 898704.1588 3111156.984 1259042 4487300.459 1370436.655 579242.6673 444837.6729 71466.95656 0 1589693.49 1867688.709 568561.3148 1833511.561 161.0083_24.3 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;M-H;M-H Multiple InChIKey=WXSKVKPSMAHCSG-UHFFFAOYSA-N;InChIKey=WXSKVKPSMAHCSG-RUOZJJLTNA-N;NA 161.0083 24.3 3;3;3 161.0084_129.1 688635.0103 188424.6647 271117.4796 305209.3194 353163.0015 265275.7721 354876.3676 483800.4994 350419.5588 235971.137 523677.6416 453625.8433 286335.6162 344789.3303 643108.1952 436965.2781 544454.1744 309778.2958 409725.6171 507691.2061 308747.5764 657121.4153 694071.7579 836320.0351 233278.1536 460547.1225 415443.5869 405933.4568 676407.1492 153142.3712 670842.4857 417799.1037 983568.9245 460604.3311 454728.2341 396315.3374 974446.3989 382898.3083 364568.7297 314535.932 591581.224 586778.2708 352400.9698 466971.2009 251805.7125 193130.2346 250252.0806 296830.1845 150415.3197 267630.3488 200254.8449 245779.0382 175909.5874 225058.6191 638804.5055 226598.0495 326422.1771 295928.2057 381645.5372 527024.9489 549974.6073 1201975.675 683077.2215 684811.042 288484.4292 647814.154 622425.7566 498650.0914 450188.2535 491280.991 519604.999 433683.1075 222559.4419 234818.8053 342408.3683 194109.3273 340983.1313 416698.5239 833536.3466 354725.8453 599964.5434 541454.5662 616507.7539 375777.8028 476799.362 543152.6468 427448.3854 505335.7754 452189.6874 410315.612 504470.4632 546201.8696 462116.9503 281930.9538 363267.3885 298424.7677 246113.1916 227983.845 278215.4319 218352.8361 170053.543 265026.1873 442706.1892 658724.6653 520719.8829 449799.9028 431718.1281 550511.6594 656766.1127 473935.5447 486638.4772 466001.9012 539163.6783 543246.0385 184905.4916 607906.9832 487601.298 230841.4972 539194.4886 625146.0271 186953.674 124302.7491 380764.9508 715493.9805 1063406.653 144523.0364 315779.448 396695.2587 288231.9193 555519.728 356737.495 705558.7201 673003.4729 589216.0054 401626.6518 551460.4755 582865.9396 692726.5945 377439.8929 322574.8622 414226.65 419087.6697 309850.9227 322004.8723 155557.6631 391124.0571 274413.1029 252372.9506 345792.1962 343566.9381 524366.9429 0 564352.934 311084.6306 393383.6432 537626.8161 621939.8691 320649.2021 356905.1598 708554.9134 322048.1666 657522.5953 693304.8274 634365.3715 629531.5938 610059.5752 462451.2547 201656.4496 100690.7114 542020.3884 626875.4191 382057.8465 667913.4605 418052.9118 728541.4472 584246.5805 482092.6917 504383.2361 454238.1943 566125.8711 479555.6551 454980.8893 506573.7624 124544.9943 172103.325 320970.2693 289597.36 263827.5781 400403.5048 178511.3415 296542.5079 161.0084_129.1 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;M-H;M-H Multiple InChIKey=WXSKVKPSMAHCSG-UHFFFAOYSA-N;InChIKey=WXSKVKPSMAHCSG-RUOZJJLTNA-N;NA 161.0084 129.1 3;3;3 161.0447_278.8 1498020.707 954791.2987 729840.1969 696076.1935 856911.9637 837610.4574 797741.6206 850322.5181 930556.1842 1110098.364 1280688.733 1327022.78 1480471.534 1541437.835 1732460.392 2009128.91 1527344.25 1923673.334 2032639.24 2044090.218 2506399.822 2546899.555 2709340.9 2757958.836 2660262.772 3176219.941 2886677.668 2561341.9 2984395.544 3184644.701 2836082.874 3124792.487 2312658.314 2454914.043 3208424.366 3246601.564 3389491.51 3387223.031 3600919.94 3694919.532 3705436.138 3984037.177 3982225.097 4436960.383 12130268.62 11607011.57 4771796.352 4874945.252 2733623.432 5719448.869 3166455.509 2756933.84 5611657.859 4021213.267 6082700.092 4686489.475 5362883.471 4571289.512 5108496.02 7111798.375 2807417.302 2810327.246 4394371.251 3094383.465 1739224.943 1575894.625 1303317.946 1262387.825 1368606.057 1376032.814 1320849.198 1290347.826 1407077.385 1497774.657 1206390.547 1325065.624 1437484.436 1334476.536 1532683.748 1454364.531 1521911.427 1502527.842 1698946.359 1721572.474 1644388.522 1934506.681 1807303.296 1766403.48 2178613.872 2091419.745 2003993.035 1989063.382 2212482.778 2305063.066 3672044.7 4401890.435 1289618.636 0 850212.4416 5053728.408 2228398.049 2337559.885 1757784.823 1595059.325 1693386.178 2056088.753 1894491.853 1832178.329 2252656.984 2211233.474 2167092.221 1938606.114 2035899.966 2745767.927 2410934.448 2221413.905 2255403.969 2339143.407 3093655.907 2672725.138 3550254.172 2311779.845 3052573.17 1905363.95 2961363.171 3077548.514 2513965.195 3206244.022 2889524.332 2870826.282 3215339.155 2325203.798 3339818.31 3613574.267 3254531.9 2949241.014 2386527.057 3384510.084 4021034.972 2556755.73 7060042.467 8387055.16 254719.6815 3204070.615 2162420.942 2153142.537 2102904.335 4212292.268 3492888.735 2816126.081 1151481.461 1717814.238 2442392.392 2406951.47 2619429.818 2358910.934 1801717.731 1089145.363 1491678.883 2701058.444 2422101.392 2800689.36 2799888.241 2207229.98 2665948.335 1691477.752 2778837.296 6863174.554 4966633.05 2729248.118 2061123.141 3202397.269 2811733.59 2804784.404 2870854.207 3688019.673 1919567.633 1276372.303 5234388.985 3097343.091 3575095.572 2686939.648 1404795.596 2928930.032 1834670.462 2801929.551 8562907.631 1421944.234 4474057.91 1861493.583 2017094.945 161.0447_278.8 C04333;C04420;C07130;C07366;C07480;C13747;C19267 Bis-D-fructose 21:21-dianhydride;Difructose anhydride I;Di-D-fructose 12; 21 dianhydride;D-Fructofuranose 12:23-dianhydride;Theophylline;13-Dimethylxanthine;Prazepam;Theobromine;37-Dimethylxanthine;17-Dimethylxanthine;Paraxanthine;Levofuraltadone;5-(Morpholinomethyl)-3-(5-nitrofurfurylidene)amino-2- oxazolidinone M-2H;M-2H;M-H2O-H;M-2H;M-H2O-H;M-H2O-H;M-2H Multiple NA;NA;InChIKey=ZFXYFBGIUFBOJW-UHFFFAOYSA-N;InChIKey=MWQCHHACWWAQLJ-UHFFFAOYSA-N;InChIKey=YAPQBXQYLJRXSA-UHFFFAOYSA-N;InChIKey=QUNWUDVFRNGTCO-UHFFFAOYSA-N;NA 161.0447 278.8 4;4;4;4;4;4;4 161.0448_26.8 12199826.92 8341589.678 16059245.82 16841434.64 28357222.01 27080657.83 16422414.12 20625296.21 18814264.18 30434155.99 35614383.96 30633638.44 27329839.38 26704273.32 20663211.52 19658410.61 20931932.69 12984093.69 18948324.26 25226797.5 31634555.66 25071659.71 25701994.75 24262107.04 25945303.71 24804645.84 14602159.25 42069844.01 18805174.91 18755968.47 18526758.34 20849080.29 20502038.35 14111052.88 11901586.98 32483328.12 43119592.47 22758002.75 16649255.32 14208210.88 22205032.92 20607046.32 27442283.23 22989505.66 25590832.06 26515379.61 16738230.8 16896408 8036144.502 6862606.142 18034998.49 17562470.36 18805969.7 17365601.55 18473705.25 21899243.01 17152815.82 14444000.13 10237713.76 43049568.55 18462014.18 22641933.98 28632416.32 15149976.27 26329554.69 16781826.91 26019032.88 33211892.37 24892716.77 32256686.07 16429079.2 17980107.15 18305940.82 18086698.02 26872818.88 28822308.96 12813378.81 29063318.18 25223189.82 18513007.66 20810725 20764920.05 35511653.58 24409903.82 16287227.33 28596679.2 26520945.38 16385263.43 25168522.14 31840453.03 22995152.39 23159472.97 28072027.58 25560170.42 18433806.54 15930090.61 6819213.925 7582506.319 18322621.1 17118710.21 16396638.72 17538048 24825212.4 10730447.18 23379142.68 17979320.9 28444921.45 19192772.9 28862351.01 22736061.98 7188621.008 28426056.51 25146689.26 30709262.26 21097311 17728315.76 17038102.89 27539024.62 20269359.98 25509739.1 17717520.88 17111095.83 31857666.26 18227887 18728786.03 30978279.1 27654471.91 9714991.714 27504733.99 31962197.26 24833040 17650598.71 21889583.99 20132755.66 39849573.42 22972915.55 28874236.04 23254413.02 40137715.79 18610378.13 25050140.59 24946986.62 17199168.73 17067505.8 7301159.88 5780002.837 14692048.41 17006325.5 18966242.53 18137102.59 23083356.24 16323432.88 21793698.16 20695897.99 24624381.89 18011382.04 18014681.33 22649973.82 17146283.07 24516782.57 25327223.37 34046644.62 29505476.85 22417727.52 30511801.16 22503878.24 20938365.73 14803832.77 14936575.4 22773639.8 22577073.1 28782224.92 14972723.28 20958745.09 38818923.27 30503285.02 26321380.96 22993571.98 13954318.14 29750325.05 38471462.29 31050835.94 17983343.86 32103986.47 25218913.78 21071765.15 24539454.83 16061803.42 15522959.49 6595527.788 20350345.86 161.0448_26.8 C03761;C03761;C03761;C03761;C03761;C03761;C03761;C03761;C03761;C03761;C03761;C03761;C03761;C03761;C03761;C03761;C03761;C03761;C03761;C03761;C03761;C03761;C03761;C03761;C03761;C03761;C03761;C03761;C03761;C03761;C03761;C03761;C03761;C03761;C03761;C03761;C03761;C03761;C03761;C03761;C03761 alpha-D-Mannose;Galactose;myo-Inositol;D-myo-Inositol;1D-myo-Inositol;L-myo-Inositol;1L-myo-Inositol;meso-Inositol;Inositol;Dambose;Cyclohexitol;Meat sugar;Bios I;beta-D-Galactose;D-Tagatose;lyxo-Hexulose;beta-D-Glucose;D-Talose;D-talo-Hexose;D-Fructose;Levulose;Fruit sugar;D-arabino-Hexulose;L-Fructose;L-arabino-Hexulose;scyllo-Inositol;Scyllitol;alpha-L-Sorbopyranose;D-Psicose;D-ribo-Hex-2-ulose;D-ribo-2-Hexulose;D-ribo-2-Ketohexulose;D-erythro-Hexulose;D-Pseudofructose;D-Allulose;D-Altrulose;L-Rhamnonate;6-Deoxy-L-mannonic acid;Sorbose;xylo-Hexulose;D-Fuconate;alpha-D-Glucose;D-Hexose;Hexose;D-Fructose;D-arabino-Hex-2-ulopyranose;D-Idose;D-ido-Hexose;1L-chiro-Inositol;(-)-Inositol;1D-chiro-Inositol;124356-Cyclohexane-123456-hexol;()-Inositol;D-Mannose;Mannose;Seminose;Carubinose;2-Deoxy-D-gluconate;D-Gulose;D-gulo-Hexose;D-Altrose;D-altro-Hexose;D-Sorbose;D-xylo-Hexulose;D-Glucose;Grape sugar;Dextrose;Glucose;D-Glucopyranose;D-Fructose;muco-Inositol;D-Hamamelose;Hamamelose;D-Galactose;D-Galactopyranose;L-Sorbose;L-xylo-Hexulose;alpha-D-Galactose;beta-D-Mannose;beta-D-Hamamelopyranose;beta-D-Hamamelose;D-Allose;beta-D-Fructose;beta-Fruit sugar;beta-D-arabino-Hexulose;beta-Levulose;Fructose;L-Galactose;D-Aldose;D-Aldose1;D-Aldose2;L-Fuconate;L-Gulose M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H Multiple InChIKey=NPOAOTPXWNWTSH-UHFFFAOYSA-N;InChIKey=NPOAOTPXWNWTSH-UHFFFAOYSA-N;InChIKey=NPOAOTPXWNWTSH-UHFFFAOYSA-N;InChIKey=NPOAOTPXWNWTSH-UHFFFAOYSA-N;InChIKey=NPOAOTPXWNWTSH-UHFFFAOYSA-N;InChIKey=NPOAOTPXWNWTSH-UHFFFAOYSA-N;InChIKey=NPOAOTPXWNWTSH-UHFFFAOYSA-N;InChIKey=NPOAOTPXWNWTSH-UHFFFAOYSA-N;InChIKey=NPOAOTPXWNWTSH-UHFFFAOYSA-N;InChIKey=NPOAOTPXWNWTSH-UHFFFAOYSA-N;InChIKey=NPOAOTPXWNWTSH-UHFFFAOYSA-N;InChIKey=NPOAOTPXWNWTSH-UHFFFAOYSA-N;InChIKey=NPOAOTPXWNWTSH-UHFFFAOYSA-N;InChIKey=NPOAOTPXWNWTSH-UHFFFAOYSA-N;InChIKey=NPOAOTPXWNWTSH-UHFFFAOYSA-N;InChIKey=NPOAOTPXWNWTSH-UHFFFAOYSA-N;InChIKey=NPOAOTPXWNWTSH-UHFFFAOYSA-N;InChIKey=NPOAOTPXWNWTSH-UHFFFAOYSA-N;InChIKey=NPOAOTPXWNWTSH-UHFFFAOYSA-N;InChIKey=NPOAOTPXWNWTSH-UHFFFAOYSA-N;InChIKey=NPOAOTPXWNWTSH-UHFFFAOYSA-N;InChIKey=NPOAOTPXWNWTSH-UHFFFAOYSA-N;InChIKey=NPOAOTPXWNWTSH-UHFFFAOYSA-N;InChIKey=NPOAOTPXWNWTSH-UHFFFAOYSA-N;InChIKey=NPOAOTPXWNWTSH-UHFFFAOYSA-N;InChIKey=NPOAOTPXWNWTSH-UHFFFAOYSA-N;InChIKey=NPOAOTPXWNWTSH-UHFFFAOYSA-N;InChIKey=NPOAOTPXWNWTSH-UHFFFAOYSA-N;InChIKey=NPOAOTPXWNWTSH-UHFFFAOYSA-N;InChIKey=NPOAOTPXWNWTSH-UHFFFAOYSA-N;InChIKey=NPOAOTPXWNWTSH-UHFFFAOYSA-N;InChIKey=NPOAOTPXWNWTSH-UHFFFAOYSA-N;InChIKey=NPOAOTPXWNWTSH-UHFFFAOYSA-N;InChIKey=NPOAOTPXWNWTSH-UHFFFAOYSA-N;InChIKey=NPOAOTPXWNWTSH-UHFFFAOYSA-N;InChIKey=NPOAOTPXWNWTSH-UHFFFAOYSA-N;InChIKey=NPOAOTPXWNWTSH-UHFFFAOYSA-N;InChIKey=NPOAOTPXWNWTSH-UHFFFAOYSA-N;InChIKey=NPOAOTPXWNWTSH-UHFFFAOYSA-N;InChIKey=NPOAOTPXWNWTSH-UHFFFAOYSA-N;InChIKey=NPOAOTPXWNWTSH-UHFFFAOYSA-N 161.0448 26.8 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;1 161.064_20.2 123592.8323 401705.4967 309748.4971 0 249309.3589 201185.927 87888.61671 127198.0976 162940.1227 137219.5978 104050.0966 150206.2522 234266.0602 70014.60884 95999.01505 84765.448 329156.5915 110604.2137 99657.60656 81868.54747 302486.7026 84343.55212 76329.69094 131508.094 140241.6137 168892.0365 109180.4133 119809.7147 340531.5761 133535.669 88980.08571 127591.4153 144632.6306 109768.2785 107742.864 168262.5317 148814.8601 102246.8256 61488.50163 99382.33325 79704.85798 121169.0915 115422.2332 111559.7647 206109.8134 151851.4105 0 144437.0029 0 0 0 643937.0197 47551.42407 120849.2512 196334.2614 123037.6992 214948.7192 72841.28067 128081.882 183925.2554 95793.41943 74722.96643 176801.4145 214341.5197 182734.8915 56560.74573 102041.2486 19936.18338 112068.2619 135688.32 347976.6285 142048.1016 119518.4725 113068.2434 191604.4308 127956.6472 66941.95863 124352.033 123754.3211 115213.049 109247.947 166212.7418 96444.26133 300969.2721 111261.1926 259248.9782 55231.86446 36350.49194 135372.7028 79967.01907 150248.4565 255958.7162 96460.07381 123975.6958 466770.7711 13576.71801 273734.4798 92038.21667 114329.0076 0 97640.62628 67733.19935 134165.3025 135744.3166 122482.8456 382503.2064 54908.34534 105460.9607 81552.66368 822345.7435 161953.7037 55088.72382 71468.88832 252219.9296 116526.4221 131793.9717 90055.73913 126614.131 162125.6533 77378.10993 139764.0596 130543.6847 124536.6878 451599.6852 211970.241 111554.4943 303840.2058 231001.5758 248870.2843 188117.5747 146209.0783 109074.7116 211986.5368 95514.29549 246824.8709 82893.98281 89345.46373 299697.6818 126322.491 187634.8796 235521.7145 93711.07258 69280.74559 238626.6407 56108.05893 90635.83397 263099.3009 55746.95605 410445.0247 40552.11113 88587.0292 93983.76929 96178.39484 274341.2142 101971.4566 42349.95788 48377.5214 230205.0592 569367.7297 92694.69534 184565.8988 173099.9974 295280.4378 154019.8744 95974.52002 298512.2651 209777.8082 188781.4449 191711.574 84067.04224 130268.4583 71732.61584 133332.9802 194953.9149 104736.1088 154711.4946 205746.938 211813.3566 173401.2384 80337.41303 78481.51223 146062.814 99152.86442 243086.1992 137464.8736 123508.5911 164189.8451 306833.1917 29312.02624 56372.97973 121864.7932 161.064_20.2 C16593 7-Mercaptoheptanoic acid M-H Unique NA 161.064 20.2 3 161.8416_29.7 10953241.27 206553.1896 0 0 4314419.862 5788955.298 9459998.994 13419304.57 8037713.53 8409973.288 10297560.24 9421718.916 12783072.49 10900690.33 9847042.423 12275647.1 11858036.89 10948124.28 13366722.69 9214289.195 12808909.99 9983499.998 13633087.95 10023425.88 11297300.2 10792607.06 12123093.55 13520855.4 9089248.838 12386325.61 11454520.08 11893359.92 12369385.45 8550140.335 6108490.623 13194028.87 11212424.81 6334808.872 10352936.26 8160490.279 8663291.393 10660053.61 7067930.741 7725858.182 5748129.156 5637192.779 1197992.329 0 0 2605460.807 2093211.944 1607715.101 11310723.07 11656556.47 8829131.385 10470729.22 8608661.321 9046833.436 6202615.925 11159544.69 9801512.123 9985392.37 7222478.336 18636489.86 16930555.92 12676747.44 12795961.63 12392685.31 14044812.39 12234370.16 12207778.68 11312340.14 12442285.34 10421094.03 11744625.25 9441000.226 10311374.13 10466459.01 7768341.402 9640047.249 10655725.81 9976390.236 10341131.93 8858811.687 10237356.06 7988681.37 10488673.98 7758110.548 9574317.446 10001666.07 7494552.2 9243129.608 9144083.994 8626781.845 3141570.224 785939.2125 1485243.788 3243625.444 0 0 9892368.343 10578548.77 10106215.82 11038758.79 9451623.514 9585187.543 11006902.36 12309954.18 13979896.93 6317051.153 12888777.2 12981877.53 7641457.869 10004048.65 9950162.628 11037443.35 10234086.92 12596308.48 8241887.582 8509755.005 10348919.62 10770507.01 10564989.77 9001698.545 10049092.1 11058892.26 10281095.29 8420483.14 8160968.429 10630150.18 10886147.41 9912872.412 9023744.639 10382765.73 12750568.75 7614268.329 10334465.31 11534130.84 7767767.226 9222081.509 8386976.435 10176523.8 2930497.62 0 1488949.073 1273034.921 1700791.884 2049862.399 9626125.876 10191815.28 8072891.57 11129833.91 10915789.84 10575192 9907015.937 9908677.972 12267266.9 13472922.51 8743836.835 10472854.47 5547655.368 10406010.53 9840506.774 10253027.73 7874168.872 12324732.57 10344637.63 11695985.61 9827694.912 12287191.77 13067423.54 7153106.468 12290991 8046370.493 8704679.767 10767889.31 13096660.34 9700945.728 7458924.48 13302546.45 5743353.8 13525183.53 10734025.86 8324608.6 7879531.917 9529247.551 9181207.066 2668043.2 1081950.28 2153548.793 6975229.142 161.8416_29.7 - - - - - 161.8416 29.7 4 161.8933_136.3 1397357.622 382482.9869 612529.4758 602181.9603 1197774.428 808542.5332 891739.2586 582405.2933 1016843.921 779031.6164 995097.029 850528.7264 467453.2726 655567.7853 1196354.812 1240693.306 1282749.061 597531.0639 857409.6797 608435.0707 881718.5794 1364615.68 1288815.481 1096800.67 1439667.327 607303.1634 1267841.692 1270953.031 632932.1955 1026303.249 1431387.985 1053290.264 1125308.061 893965.3516 630075.8301 1203434.987 1269577.915 919064.3616 1303976.288 1087933.125 1373817.99 1436375.18 1290882.119 1396549.226 902611.8094 1117156.333 590214.3288 874427.6741 663079.9061 460949.3227 772775.3127 564168.2334 1225830.856 550649.3317 919834.6755 1008162.262 1444584.648 1017719.453 1054877.805 1400292.314 1331616.02 1403168.259 588585.4664 2035211.752 1189263.731 526824.4642 1058758.752 1236687.383 842511.21 1147699.464 745602.997 781773.6948 1131765.599 1150675.226 1102363.168 895305.6808 1256039.223 797585.5602 1124542.039 829925.9309 1190361.157 1196083.186 906686.6065 1155984.05 1089137.179 1100265.859 1050843.293 1071650.31 1078475.168 1109041.855 742751.2248 1011869.452 993162.0198 1165610.061 528301.5389 625786.192 692685.3893 632257.0154 364530.6736 444602.9607 0 953918.6399 1081938.473 1085694.767 1165825.639 937703.0693 1236921.548 1226024.253 1200146.341 915356.189 1123698.051 971569.9468 1199745.325 0 1150150.257 1019254.55 1177590.426 1305435.331 1122106.089 1215935.041 1028188.021 1135655.92 1114820.139 1103799.074 1133376.345 1230956.915 1063999.469 1269013.833 1684320.13 1508034.247 1441133.879 1166870.811 1144269.514 1025835.834 1301441.123 1088511.506 875611.0434 1244622.816 1264405.174 1106984.923 1034198.861 1204751.7 398573.5801 494229.3836 480656.9984 652706.903 715155.7779 630201.1002 574520.9873 0 1325262.562 1229262.547 1224148.151 773058.1024 1072093.084 695591.0958 1374782.421 1382166.31 1329514.552 882875.5458 1349280.888 1358366.66 1016430.938 1327257.352 654913.5119 1344714.479 992869.3478 1014282.484 913122.2102 1350746.602 955174.9648 495990.3924 1116847.48 1340437.904 1329897.528 1356541.846 913036.8678 1078379.106 1285170.555 970026.9034 1128669.173 1181213.604 1181591.38 492669.8408 1366867.329 1231345.752 1024134.447 655891.285 752612.337 702857.9642 788600.5815 161.8933_136.3 - - - - - 161.8933 136.3 4 161.9127_297.4 532586.2018 0 0 0 187627.4661 447598.7289 622829.3285 601678.194 538649.6914 434924.6246 677027.2417 454314.2574 581910.3473 593386.3366 814524.0411 372098.0809 491484.6707 735482.5544 393643.1665 570722.8707 322523.7162 176366.8122 334165.9939 216649.4915 97484.26977 166305.5845 275854.413 209798.6244 192040.9248 193141.9945 231787.495 182667.9313 190047.0392 455638.2688 272220.7256 265338.9089 313249.8662 153317.5259 287107.9852 75030.10669 87579.8882 201647.6137 0 156118.985 598996.5989 166631.0794 42729.78917 0 0 0 0 0 249089.7376 0 156455.6981 217890.0795 207681.4605 261530.695 236790.2288 249305.3207 255890.2447 299628.1247 228232.1406 0 1406855.693 394895.7186 241826.631 201981.1095 253556.4902 340828.8252 285807.3757 229919.1456 349634.2261 306403.1296 413567.2371 792014.7336 195404.4886 225345.6392 243354.9882 215498.5001 254638.2611 534196.841 264716.6998 156169.5389 598205.7657 152943.6497 341726.1493 780823.3875 290358.0487 260296.0588 221623.197 173154.7937 252803.8767 252261.212 132971.3671 454060.1012 0 0 0 0 0 0 0 250694.1745 210326.4269 772613.6512 171046.0273 392010.939 239328.6581 356723.3726 508307.7029 193018.7831 207994.5254 182867.4524 275000.9261 0 403004.9743 0 340207.7769 775850.6944 420640.642 362126.7346 177572.0791 188739.8125 389533.8745 135605.3133 430328.0794 1147592.966 0 0 0 258353.9113 94326.9264 266674.1463 242820.4237 172075.6505 212090.3732 139582.0463 85309.67342 88063.58167 347578.7584 585042.1186 135531.0956 382447.0669 0 0 0 0 0 0 0 0 248705.5261 253940.8537 0 0 0 189868.8283 305968.6876 0 0 0 0 527340.48 339700.3716 0 162981.4151 317466.7085 437408.7838 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161.9127_297.4 - - - - - 161.9127 297.4 4 161.9858_30.4 0 3686642.67 2250278.991 2393724.69 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 1895093.46 2400393.951 3933927.129 3401414.941 3030869.467 2903334.503 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 3486019.446 3522760.017 3341990.103 3614476.173 2680784.761 2313314.77 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 2641922.854 2742733.574 3288701.365 4122766.521 2756376.624 2541644.055 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 3136116.162 0 0 0 0 0 0 0 2276121.79 2239055.075 3947332.006 0 161.9858_30.4 C16552 Nornitrogen mustard M+Na-2H Unique InChIKey=TXFLGZOGNOOEFZ-UHFFFAOYSA-N 161.9858 30.4 4 161.9932_27.2 2892268.385 2870576.38 1118340.437 1279032.778 3754565.774 3023280.317 2838522.812 0 2320896.42 0 3318502.868 2665560.777 1811690.426 1624772.268 1226029.445 1998136.404 0 0 0 0 0 2075412.129 2536266.945 0 2398958.317 0 0 0 0 0 0 0 0 0 0 0 2072090.184 0 0 2353287.648 0 2027913.02 0 0 2225842.18 2954229.682 1186306.744 1493368.356 3037142.958 2020807.237 2595683.63 1784843.464 0 0 0 0 0 0 0 485895.7113 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3178350.875 0 0 0 0 0 0 0 0 3214965.846 0 529453.2612 3223795.935 0 0 0 0 0 0 2742562.299 2647625.104 2856104.305 1946227.568 1948762.006 2066184.403 1746064.159 0 0 0 0 1596283.23 0 0 0 1355340.472 0 2176154.774 0 0 0 0 0 0 0 0 0 0 0 0 1992110.17 0 0 0 0 0 4468597.709 0 0 0 0 1332790.717 0 0 0 0 0 2176668.681 0 1590296.928 1750474.88 2066130.229 2270985.607 1586796.781 1728826.89 0 0 0 0 0 0 0 0 0 2537795.055 0 0 771461.1647 2643065.18 0 0 2530061.969 0 0 0 0 0 0 0 0 0 0 4242238.861 0 0 798690.3407 0 3015740.983 0 0 0 0 2450047.054 1392109.622 1625524.084 1310165.057 2256372.019 3385306.439 161.9932_27.2 C00346;C05678;C19077 Ethanolamine phosphate;O-Phosphorylethanolamine;Phosphoethanolamine;O-Phosphoethanolamine;1-Hydroxy-2-aminoethylphosphonate;Fenuron-TCA;Fenuron TCA M+Na-2H;M+Na-2H;M-2H Multiple InChIKey=SUHOOTKUPISOBE-UHFFFAOYSA-N;NA;NA 161.9932 27.2 4;4;4 162.0399_20.1 0 0 0 0 138878.4668 118723.3724 0 0 302195.1857 151126.4832 198185.2393 167299.0653 303120.0135 133771.1582 109666.2123 122609.3773 0 0 57738.36075 0 162640.3688 381889.8926 157863.6719 216292.606 105780.4181 91531.45266 102210.9071 100127.5685 166016.6542 134329.5528 226273.119 73114.96719 394793.2325 263665.5381 97417.14227 214478.5611 1173900.543 163019.0235 124632.4514 295977.8308 199179.6031 304294.7493 256974.0745 212494.8907 114258.955 117574.7653 0 0 0 0 0 0 0 0 75177.39639 67540.85678 0 72253.32019 0 571268.9241 0 400222.3315 390723.5143 0 0 340380.7443 66327.9734 230114.0864 64921.05272 204828.5618 37513.1324 123535.9396 0 0 279317.8634 52479.53655 90898.02296 114597.0072 0 272305.4871 99937.27811 56930.07963 284841.619 662563.7792 0 747125.5996 71609.03222 83033.8049 0 0 55072.60791 126525.1956 0 131383.6375 0 0 0 0 0 0 0 0 84240.71488 129746.3051 780245.2213 0 0 0 49688.5522 890834.8279 229123.5571 0 300085.361 46575.68438 82537.34825 9010.443699 62934.51308 62039.03712 178638.5271 106773.5895 0 0 85709.56348 293303.004 95211.85093 244659.6583 96113.0702 148455.1001 508391.4491 262900.8531 268457.0159 127594.4826 147427.5283 49832.37396 638955.2909 0 34005.9969 68916.15852 161039.1459 111779.8314 0 0 0 0 0 0 0 0 0 0 54795.05814 0 0 30347.54205 154426.4339 230852.3329 60715.88903 124226.028 0 135944.4524 419937.1271 610552.7228 155574.837 262364.2502 114372.475 121139.6567 0 0 0 253865.7043 0 13155.32429 61013.71268 168033.2898 458659.639 734244.9876 90974.28894 66498.98403 453745.8508 156520.8651 620954.1988 230120.1579 84527.2828 141381.9995 0 0 0 0 0 0 0 162.0399_20.1 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-H;M-H;M-H Multiple NA;InChIKey=HBDWQSHEVMSFGY-SCQFTWEKSA-L;NA 162.0399 20.1 3;3;3 162.0482_105.9 335036.6624 0 206562.1274 211382.6787 239743.2942 281843.364 308216.7578 275658.1673 322327.3845 565373.6292 277985.9295 189419.2007 364283.6766 211109.1977 220373.3324 152165.8989 454082.0358 227337.0255 387785.1058 449975.4052 454851.4254 338213.844 406553.4646 214969.9437 514272.4191 152072.0709 746966.1244 464757.1781 339118.5942 393608.2368 646207.2754 569619.346 427952.3189 424352.0835 467728.2139 746303.5331 572967.6257 403937.5953 430450.3513 556736.7622 494510.5874 507647.6107 561125.7047 225440.5961 303490.0345 436676.3907 284811.6402 614062.632 285069.1153 481969.8206 341287.0209 410100.446 774117.3489 508144.6126 515790.1056 372636.8777 573920.216 252756.2144 640170.7622 888501.5452 735338.9864 867941.7747 660286.2255 450249.0732 346424.3803 322980.3287 329070.8369 392986.912 135582.0005 388886.8133 236315.5765 367938.206 274808.4295 197519.6302 314086.2072 311016.8434 157276.3769 414727.3325 305408.5291 268503.2906 272787.5656 491670.2574 461533.1364 387192.9711 197355.3942 120365.7001 253250.01 211009.0961 364855.4277 232047.2538 300195.3963 360624.0853 354623.49 446784.5279 230459.6393 442539.046 339569.2503 295124.7818 263860.6664 466877.5209 409391.7212 409867.8226 122553.1036 339644.5426 335167.9239 280152.7145 98261.5098 356015.8789 221089.7127 254684.4542 309292.0553 269123.4666 541731.1568 461382.812 422121.7567 643120.6518 371657.2428 539310.8197 318786.1647 248215.2079 257472.9417 346627.1149 496285.2504 358570.9688 371642.353 364136.032 453932.7001 542834.8633 629167.7914 500639.0282 376509.4567 322723.0281 371118.9765 318433.2764 589095.2419 214490.9251 506457.5902 547933.1312 558815.7146 453728.3375 234486.8112 245683.9417 268504.4231 410258.6799 468380.2741 363440.1215 384080.9516 168993.4996 165541.6733 212006.0315 471486.9585 79299.14374 188567.5433 362686.0749 451518.0054 413437.4129 413077.213 458982.6771 381441.2573 509170.8708 244971.2202 498558.9666 608688.0206 470215.1025 477298.6778 378217.8763 244581.9777 273707.5144 186012.1435 340214.4947 329336.6023 251405.5858 320177.1852 381226.625 369986.0535 376818.8702 685613.8777 450586.5153 410852.9704 622626.3717 334292.6257 403617.8066 361490.3674 689872.8774 476978.8544 460283.5757 489397.0703 240276.9348 226123.2429 560756.2998 212056.3249 162.0482_105.9 C08548;C18721 Humilixanthin;Dinobuton M-2H;M-2H Multiple InChIKey=RVPIQBBRHBAQKG-UMBPYZIISA-N;NA 162.0482 105.9 4;4 162.8002_30.6 1623063.867 0 186743.3874 0 1456245.882 1894685.996 1622261.83 2332133.1 1485025.506 2133876.713 2696400.57 2208340.937 2300370.094 3033577.993 1756621.267 3129019.838 2303307.653 2084062.892 3309725.369 2199241.546 3889235.609 2946292.959 4058724.916 2811477.081 4298267.884 3841495.358 3294557.585 3940709.822 2585388.001 4462137.046 3264728.632 3492276.379 3831472.077 2104767.11 1146489.511 4633007.965 3693988.716 1962813.029 3248685.852 1746356.581 2547405.82 3854302.601 2149254.671 2309688.106 1949245.222 1900186.59 0 0 0 0 2151537.868 0 2540229.425 2633167.146 1691395.784 2214904.564 1286495.391 1680318.698 599238.4937 3037625.602 2049100.308 2935475.98 1759331.025 2156639.451 3641163.617 3086376.849 3238981.213 3959368.011 4079297.684 4026842.913 3564726.592 3511514.344 4227436.219 3240894.665 3654864.272 2957733.926 2926471.624 3349457.956 2390860.102 3329106.223 3460595.644 3417804.062 3344671.46 2750888.642 3402869.302 2175548.026 3762341.876 2298604.14 3531650.086 3601122.001 2182647.678 2915610.831 3354848.684 3200564.658 1292351.888 0 411756.0895 233550.1312 0 0 2521294.59 2645969.665 2416928.645 2082142.839 1773265.163 2273053.996 2850392.509 3343150.08 4224736.706 1406159.547 3880238.581 4247067.903 2104538.841 2533403.354 2016449.274 3053742.143 2396855.964 3809346.224 1769281.015 1939677.683 3137949.584 2741400.066 2975418.314 2370758.676 2307379.673 2995913.537 3039406.828 1870847.24 2225135.625 2664759.397 4268639.84 2688678.736 2317214.595 2944155.076 4043673.169 1763744.629 2999469.89 3337076.432 2006135.326 2586344.93 2756615.93 3428102.771 3336084.883 0 0 0 0 0 2458530.07 2389836.558 2017525.111 2583945.165 2666286.39 2526396.462 2232642.745 2483077.738 3748318.157 4735146.477 2164190.17 2731357.521 1149784.349 2816126.236 3093151.477 3068944.646 2220237.423 3401899.61 3008923.4 3182035.222 2249915.289 3332938.717 3611028.096 1508890.29 3137410.933 1880127.804 1958924.512 2526067.377 3690614.706 2406080.223 2818138.453 3787409.218 954061.1704 3796542.79 2667072.864 1903753.35 2411734.164 2616184.7 2678115.323 0 0 0 1045239.694 162.8002_30.6 - - - - - 162.8002 30.6 4 162.8383_30 198470793.9 22961345.96 27273681.37 23256996.53 128433559.1 175636979.9 189172363 255550010 168597553.8 220030819.8 291237754.9 238475111.4 281657030 308183616.6 197569355.2 343984693.5 244626366.7 220521238.6 315284963.6 218339922.5 377896860.6 280205237.3 375627385.9 286614963.4 391819485.3 368439962.9 297232335 437621781.5 267174493 353424896.9 311342486.6 312090238.2 351472969.6 229642820 150009539.9 466376226.3 382654340.6 194021049.2 267098836.2 193338547.1 264538366.5 336771091.5 229677150 228709509.9 212405150.1 207596478.9 18946705.25 18832393.11 17812757.53 0 37228624.9 19945030.22 268610058.2 261551881 176851334.1 245204980.7 157682343.2 178489862.7 80050385.36 312082616.4 226560140.3 225459432.8 170640645.9 227465312 358959217.2 287208212.5 319004385.8 357189782.7 399444586.8 346705461.6 352353772.8 336099670.4 402559565.1 291067851.9 351244006.4 288203280.8 292354605.3 307726543.4 185775716 304759662.8 317355114.9 318716966.2 329568993.5 270574066.9 326421963.2 207055943.9 356084346 205386885.5 328322896.8 365570030.6 220078790.9 284813982.1 323889095 270030446.7 116224664.5 0 0 57734129.84 0 0 250316199.8 256580872 266223396.8 222267228.2 212770313.7 226758838.9 278015299.1 319843747.6 422466813.2 151079774.5 317594128.3 347713048.6 182338668.2 303674211.9 225836616 297882593.2 248824904.6 372470591.9 207785551.7 214925616.6 314929698.2 299351196.8 318079966.4 228637840.9 248010844.4 327480057.9 305664874.2 218232609.6 229657705.4 302864530.4 299959134 297206126.5 227165834.3 303081182.6 349957866.1 196565462.3 321462101.3 346875000.9 223429614.8 276422286.2 249417877.8 338698554.7 35506925.2 0 0 38461503.33 24786982.06 31963297.62 252299352.4 239846924.5 199642527.6 279652662.8 282919119.4 229703426.9 237157578.1 266262081.2 365648884.1 375838644.6 221159695.4 280563249.4 131197581.6 292054529.9 318107010 323466881.8 229153655.3 366916883.9 284038632.6 318508491.9 265664998.9 353001530.1 342421050 182915790.6 328451804.9 212798368.7 214042558.4 284683808.8 368387310.4 258482498.2 195409402.9 397013957.1 136543619 391876453.1 264329871.5 215398267.2 202040707.8 280906498.8 257496845.2 51981384.66 27984286.14 38162184.09 154979087.1 162.8383_30 - - - - - 162.8383 30 4 162.8416_20.1 844257.0322 0 0 0 0 0 0 447028.8777 0 0 0 0 0 0 0 0 0 918587.1902 498352.8655 138699.7118 0 0 0 0 0 0 0 0 935677.849 767837.0071 0 0 1161338.545 116847.7879 0 0 1152981.427 0 0 399457.6588 162100.5236 0 242985.3184 249673.0697 65836.75115 397661.0548 0 0 0 1125004.489 0 0 161186.6629 124077.0197 1336000.317 578784.5414 1157235.611 1201509.587 1279798.123 137353.3103 378706.4374 928574.3923 302890.2289 1835714.532 142560.4493 1317162.751 0 0 0 462269.9002 107021.5285 158702.5509 125974.5092 0 0 0 172078.4787 0 0 245787.794 179587.8893 269009.1035 245701.5976 0 209082.446 384634.0225 176882.3938 137102.7077 136242.3994 0 135395.045 259572.205 0 335921.7598 0 0 266854.7779 0 0 0 0 2014894.195 235752.6853 1137379.941 130700.7942 1521126.451 391551.4217 435931.1927 460318.5961 739038.9398 1113336.639 424672.6097 424914.9094 717989.864 280882.0023 123983.2426 730178.9484 147014.691 175264.3787 140214.4673 111244.4764 0 95940.89487 281558.7706 95786.54421 207458.5832 0 225613.4743 323742.6726 153370.5519 714409.4565 0 240231.053 817728.9703 242912.4009 120710.2172 120557.8454 0 176760.3928 303695.5568 263058.4594 240252.1608 0 0 0 0 0 0 82208.39373 59186.78067 905134.9255 149983.5727 41292.97254 1464836.556 262352.6973 277379.687 483202.9203 1187600.432 204741.0743 1305912.695 425874.7142 344816.5796 505453.6394 434395.8128 234019.1717 251898.0154 112859.5892 86564.39781 1024813.938 174436.7811 249030.2901 262399.8579 127787.2696 144692.9731 160854.5373 574470.8646 808533.3023 141244.3566 1078245.049 217987.2991 239514.2849 0 691778.2448 269040.4287 376965.1231 0 0 0 0 0 118308.9022 162.8416_20.1 - - - - - 162.8416 20.1 4 162.8763_30.8 1688473.184 0 230552.5369 0 0 1896004.411 1674483.58 2298529.914 1373601.038 1860869.278 2597083.557 2484295.669 2358304.181 2862707.307 1755835.11 3091021.565 2253021.934 2094202.823 3068480.847 2136114.677 3626016.063 3608727.775 3918995.28 2670000.163 3905434.498 3703984.105 2990573.053 4204664.534 2539334.927 4243459.712 3167013.586 3419592.709 3470979.39 2187850.188 1104594.813 4606775.518 3535803.574 1644552.907 2871338.414 1757767.844 2463763.374 3649076.987 2079066.49 2508060.705 1802924.21 1908015.842 0 0 0 0 1595002.933 0 2546351.013 2464411.549 1945695.154 2258696.561 1126915.798 1853145.28 670184.9361 3029283.613 1965442.078 2536531.533 1716539.432 1999377.456 3505692.609 2762835.965 2917112.293 3913565.877 3994951.039 4185929.481 3612638.421 3238059.605 4249383.015 0 3415224.913 2709061.465 2946240.48 2810101.512 1590823.452 3214449.92 3421615.075 3567761.422 3327382.708 2548221.406 3470293.051 2025215.337 3459383.755 1848466.274 3096753.73 3342371.326 2054463.269 2808352.14 3264556.884 2946228.378 1042404.186 0 2971163.069 523348.9375 0 0 2092166.131 2716510.932 2731288.986 1932206.144 1874439.632 2280183.844 2746654.706 3172956.092 3922900.567 1096259.238 3649839.906 3512835.698 1875168.041 2642458.519 2098693.619 2731447.014 2316698.93 3363820.978 1749575.98 1991525.772 2976647.895 2726286.835 2811320.524 2161735.127 2387005.183 2894086.269 2756870.535 1988543 2434855.872 2628631.1 2703446.49 2407853.721 2186275.915 2726773.264 3647730.401 1744507.573 2864838.397 3274118.066 1922644.648 2659793.411 2799751.172 3147893.484 1319956.631 0 6043846.808 0 0 0 2501001.197 2238751.504 1902080.275 2436413.283 2731501.99 2498488.992 2177143.39 2344159.567 3602883.412 4234770.959 2070920.685 2642962.193 2944247.829 2649462.847 2948103.486 2900628.231 2256110.439 3422461.903 2272407.043 3045960.808 2400015.745 2982503.504 3622417.393 1527614.373 3068631.867 1908546.082 1871518.491 2604267.176 3482749.638 2373981.11 2615514.413 3663248.844 1013886.623 4116642.24 2729743.211 1848730.651 2351106.626 2781478.149 2327145.325 0 0 0 1549184.488 162.8763_30.8 - - - - - 162.8763 30.8 4 162.8927_24.7 1774825.122 1007338.675 954134.2686 935921.23 1482919.94 1692592.201 819687.0164 811890.6412 813173.6319 793618.8837 807956.4755 1077127.264 792634.2392 832925.92 839644.3115 883606.4321 899956.0792 853517.9222 792315.528 979199.0889 786000.0228 866329.1622 893205.7827 1267280.076 1322574.603 1062577.198 1928270.481 1107998.466 2177826.784 1208829.323 1051580.474 1056580.744 953079.0256 1720068.908 1021904.693 950430.2267 938878.8972 900615.5637 843770.9258 852315.0335 843806.9038 1327367.15 1072665.307 1103917.673 1247262.365 935942.9526 821810.0607 2064037.041 2563888.556 1215922.62 1031482.376 1393479.384 1225899.252 1131901.09 1560325.247 1435760.962 1099111.49 1450189.319 1015978.45 3146101.573 1037880.405 1164949.05 1018171.985 1507907.517 1063328.9 885231.8333 900357.097 909834.2354 840787.9892 888069.0126 832948.7144 760821.7688 725837.0443 752476.9053 989911.7489 1029255.984 1425652.368 871436.5221 1811527.314 1044406.951 869682.0657 1165620.783 858448.0861 1008374.481 828253.735 1670318.879 777991.911 1388082.463 974257.5779 857137.7422 1082706.885 766777.0102 797763.3973 1013024.148 1553331.535 1316624.337 1261528.152 915791.4181 947737.9666 949290.9004 819542.1582 832481.0224 1595252.084 1388071.213 1037677.589 1185008.242 1298442.177 910299.134 1008201.481 1128248.513 819425.5007 1120422.702 941598.6267 993068.2535 1385916.236 893288.8826 943821.4976 842980.5802 891011.9966 1380087.858 990902.0234 1505517.644 795976.2007 836042.2672 1178127.695 888567.4388 874415.1107 1564050.869 1031260.297 1135928.408 831448.359 1472469.788 875463.5285 847261.2759 1586275.076 810633.0447 1528640.227 1560815.59 1134322.96 804048.8306 1927839.109 1623313.672 938255.3179 834260.5195 1452703.641 968063.2394 1167589.947 861576.8446 813900.0783 830088.8898 1275743.848 815976.3847 1088010.627 775081.0597 827202.8529 898082.2291 1240225.051 907206.7115 936603.035 597745.9382 970532.1926 847997.809 957937.2592 800659.0173 1188565.487 1749063.839 895163.8859 778410.6881 1272484.631 1902883.642 934863.8747 2011636.453 2146669.266 666334.8747 1274032.852 1236674.248 1706729.638 827501.4798 1273209.04 1105094.491 987216.7828 1915563.897 1147604.721 1307010.628 1186690.06 1275591.428 866392.5666 712373.9558 1048389.333 889314.3596 1118073.374 162.8927_24.7 - - - - - 162.8927 24.7 4 162.9117_25.7 34276360.88 18660053.89 25305978.3 27030946.82 46003157.56 45215830.98 37858369.24 48232344.54 40065509.6 45482009.4 36310508.61 32933317.44 27483989.53 40684717.7 35505423.52 34190825.51 26241201.89 38166039.71 34684543.96 35723761.33 39159365.51 46294681.24 37310491.28 40673669.11 40935415.23 44218907.92 32376000.1 34228128.66 41732478.56 39433958.23 41262199.09 38566839.16 36160117.73 37574302.2 43599166.84 37414500.36 36831543.81 41972677.33 37407435.02 37009565.99 46724215.7 39542785.91 38550078.58 40091436.19 42207747.64 42351450.44 26389043.98 26581328.81 23491869.66 18705071.72 30643765.35 30238675.45 39418362.33 40050388.78 45852834.72 43441041.28 46165383.56 33936999.85 43630347.4 48699700.29 35954991.1 36784193.08 44210561.36 38261467.05 35103436.1 33527672.91 44797527.21 33260184.27 32143203.17 46249107.84 32858165.21 40132275.69 35013955.19 35841502.64 34046884.82 39964355.04 32873128.82 39457301.03 42112272.83 33998669.1 45897710.52 35521206.27 34706780.32 41951359.31 32232951.19 31313720.61 35354760.09 38371497.25 37859343.51 41127805.93 45457115.23 37472986.52 39233601.92 41752819.31 30385218.95 29113270.9 20166640.09 18898367.44 28609968.86 27016456.18 37129156.65 35567825.4 38524267.21 39222367.68 35174383.29 41423223.22 42088082.08 45508098 45535483 37950711.5 31188371.64 40810998.22 44679526.61 33881222.23 32923657.08 34324470.73 48279787.15 37266683.79 39270425.37 40019315.82 36802351.97 35359624.58 39391103.2 36073074.38 27002077.1 34388957.25 39029700.96 39763379.78 42611311.86 28148416.39 46728614.32 32986865.98 37118782.89 37458735.06 47299494.3 41016788.89 41454445.3 40761411.39 48014304.63 46035815.77 40034098.88 39121548.95 27886800.8 26154194.6 18187521.7 22128837.82 28243831.51 29111710.86 34325849.14 31958969.15 40646210.54 36103012.53 33693896.95 35513821.16 40216460.24 40739853.95 41228102.12 36593755.17 32828964.79 38837418.27 50205016.37 48583356.73 44335744.98 40987266.85 40394909.05 38402440.8 35334464.81 30585897.01 31191729.7 40731709 33967379.73 38528597.74 30789778.8 38802475.62 43317264.94 44455214.09 39944817.77 34904490.82 35344838.34 37772331.01 41319572.49 41411816.13 40579022.91 43318529.55 48076593.06 39304521.01 38485594.52 26164118.64 27319971.34 21595559.85 37846488.99 162.9117_25.7 C06899 Chloral hydrate M-H Unique NA 162.9117 25.7 3 162.9293_134.2 1379952.823 214370.2636 279011.464 268725.2075 284514.1629 500635.5363 727015.2467 424275.7194 265499.2249 241495.9856 399360.1578 303671.519 443797.4403 271242.2015 339053.5453 253392.5542 263010.1505 287141.7072 291728.4176 286474.739 321751.2914 308294.0454 235070.5299 360034.1358 245017.5211 343176.3392 380348.322 122360.8072 488328.0701 217308.5897 276299.8789 460812.6018 374859.724 226582.9723 540029.5242 237782.6791 313582.976 265449.3081 649171.4608 540541.3835 304833.4254 190415.249 403547.5334 305594.869 303903.9002 372552.832 351642.7456 318879.2391 302899.6408 384971.7129 205650.4475 319000.1078 294853.8146 151701.0217 689818.9807 549492.6264 588770.2894 287040.8568 371129.836 382524.9183 451147.1875 539769.2022 242936.6006 352296.037 230602.1335 392981.6965 392525.3313 308834.0058 311704.0278 290383.8129 326098.4416 810169.3623 210835.4333 332968.0525 278712.4622 261595.7057 291530.1288 441679.5008 352764.6488 445555.5433 543782.4785 166515.061 394810.0388 398749.1152 402919.4358 279930.2765 324359.4273 203405.0011 598604.6532 385437.4431 333610.2775 424332.9408 272484.3559 228339.758 249956.7724 216626.2646 231344.8526 280845.3265 229240.7601 289390.7422 188444.3242 333430.1063 293935.7316 331052.6999 330810.425 306147.7231 411767.1584 400389.1261 397975.7119 381715.2835 394466.059 255234.6406 442693.8904 431000.2339 451963.9083 354294.8703 261167.7099 476530.1446 300535.3904 257703.4002 307774.2994 403087.4913 199619.6457 687365.3717 388267.3764 430719.5061 282581.26 411011.4383 364208.8061 420922.4846 454516.9084 433154.9251 333734.617 609347.9448 530610.5833 0 628821.9616 390186.0163 706273.043 422096.518 181806.4348 277496.5976 270954.7291 334961.9953 241196.2514 172259.9507 212402.9503 216157.9775 201035.8266 221837.4025 502846.0605 543009.8975 112759.2864 151796.983 150200.1618 217456.946 159583.4397 547321.1002 326356.1053 425394.5644 236685.6024 355111.1438 588994.7315 527229.5291 245065.6195 442408.0184 315862.9279 360757.1676 346799.1548 688786.4024 412811.2091 372664.8387 590044.8766 392694.204 738106.1443 259399.3188 351351.5201 534112.0091 376232.3291 411792.6266 485119.2311 419657.2237 325498.4 300878.0589 486267.4347 314279.2833 228330.1 322195.3611 315881.0074 368416.1483 391208.6179 162.9293_134.2 C18904 Methylselenopyruvate;beta-Methylselenopyruvate M-H2O-H Unique NA 162.9293 134.2 4 162.9562_27.4 1704844.434 17020305.83 2702386.285 2639008.411 0 225214.6399 0 1133157.137 0 0 1948641.685 1232332.093 0 358458.3993 1512961.648 3407078.125 1679507.83 2101199.878 2535895.797 626559.8484 1579937.685 0 1404661.822 0 421270.3012 1032569.991 0 2528907.43 0 0 0 0 1696373.521 0 0 0 0 2072693.921 0 0 0 0 2634702.227 0 0 0 2148290.918 2837890.376 17435838.1 14267845.11 2660964.086 2497556.019 0 0 0 2073542.605 0 249751.3715 0 0 0 0 0 0 0 0 0 0 0 765033.585 0 330769.6202 0 0 0 451105.8486 0 2047865.269 0 0 0 0 0 1305423.54 0 0 0 0 0 0 0 941840.859 0 0 2098717.728 1864590.619 13294097.69 16610119.07 2752103.365 2331957.417 0 0 32776.33692 0 567785.0948 0 0 0 0 0 3630603.542 2470913.087 33853.31339 1223800.041 0 0 0 0 0 0 0 0 0 1194561.018 3486073.602 2395463.873 0 0 1628759.826 5474215.26 0 68162.70663 423192.9708 0 0 0 523565.9303 0 0 0 0 0 3242850.431 2234664.747 14357701.98 14029107.24 2577655.194 2497653.514 0 0 0 0 0 0 0 0 0 0 3117776.952 0 0 0 0 0 0 0 1464293.241 0 0 0 3982096.272 0 0 2042638.865 0 0 0 0 0 1719095.468 0 0 0 0 0 0 0 2301397.707 2118934.651 13854538.01 3214936.515 162.9562_27.4 - - - - - 162.9562 27.4 4 162.9646_31.6 0 0 0 0 0 2086062.028 0 0 0 2539425.044 1914123.406 0 0 1475336.545 0 0 0 0 0 0 0 2502365.903 0 0 1915822.907 1786710.604 0 0 1861633.58 1653387.264 1522544.568 0 2187792.35 2567024.455 0 1918898.668 1735767.363 1769751.426 0 1425095.598 328473.8767 2034368.194 2480084.134 1543393.759 2290927.943 2134682.491 0 0 0 0 0 0 0 0 0 0 0 1796954.513 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1530619.758 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 1624323.21 0 0 0 0 0 0 1630721.16 0 0 0 0 0 0 0 0 1398606.617 0 0 0 1838652.356 0 0 2195210.012 0 1492057.635 3251641.228 1120234.04 0 0 2554756.92 0 0 0 0 0 1159139.714 0 1315596.666 0 0 0 0 0 0 0 0 0 1920348.593 0 0 0 0 0 0 0 0 0 2425530.875 1372698.836 1933530.013 1817215.439 1244893.823 1186302.771 0 0 0 1570179.654 916152.0772 0 0 1609826.925 0 2496463.896 0 0 2240339.785 0 0 0 0 0 0 0 0 0 0 0 0 162.9646_31.6 - - - - - 162.9646 31.6 4 162.9672_112.7 115853758.5 103210365.9 23530331.89 45749478.81 95528847.63 70225321.89 65487610.87 55384399.04 86800662.5 27770414.8 40851817.51 84277564.34 40144924.87 62496720.72 69720356.14 47506759.74 39016126.59 30280374.14 62567711.47 72892691.48 83719993.45 85883664.4 68600132.86 87252592 63710168.3 71905473.32 85529154.58 80726544.33 83569737.19 41833458.92 85551798.25 87324823.32 86591546.06 72903942.63 88394200.88 48987138.09 86149467.4 87306504.17 83383823.77 84043753.61 86667976.85 49042894.5 47373372.18 69274935.29 70915637.31 87282895.97 23167890.98 20316533.25 73570509.06 68453314.64 3506043.833 3393638.091 81614203.69 63860440.74 82154760.78 81394770.25 84077176.44 59268852.46 83374689.22 79547796.54 86166879.47 66669430.94 41912997.33 119936983.2 118482682.1 100525964.9 73649458.24 90196664.9 85229901.65 89775597.22 84236595.67 57317951.74 85886407.01 86612670.13 61816906.4 55098568.12 56374603.46 79508587.44 80862358.46 60823419.73 80530788.61 56223703.19 81979951.31 59348284.9 84650704.79 57363775.41 65267476.05 83699712.35 84668396.6 82430118.05 59504018.43 83885935.89 65120756.51 83500196.94 23300635.91 5807922.067 74517895.39 70422761.43 5396491.707 5505512.047 87089942.83 87598491.96 85967649.04 87145846.26 66280687.37 60679291.82 87753232.39 63704743.12 59524017.63 81082974.92 55984620.45 55095692.26 41273324.2 46975945.89 83796766.11 83704807.47 90908195.35 88974340.37 87730018.37 91274545.47 90597906.56 90431525.17 0 69486689.15 37625995.28 84696656.7 61561583 86817754.9 86287243.5 83141551.76 88424964.3 88962230.94 91080327.12 90034965.3 61572389.34 65036899.36 91711338.83 90478627.72 92620819.48 91639849.89 57558834.09 87728561.6 7112079.363 6895358.319 69771937.3 72737627.17 0 6374935.023 91709112.93 69206594.8 69623665.5 91445707.85 90656775.08 94890852.58 92468237.59 88927282.45 89519940.3 90019226.31 88044654.32 89710177.37 77323228.01 89767486.43 94505850.36 70864741.87 95789920.6 89180091.44 89946932.22 90291129.05 94025591.23 67425896.65 62385900.73 68992756.38 69337906.76 57425537.38 76773716.7 67532312.8 77514992.6 76430124.78 75744399.27 74310630.65 85159816.03 78562740.51 63866815.22 77980136.07 61124629.8 82048187.01 86972450.85 0 0 70561723.04 62664966.08 162.9672_112.7 - - - - - 162.9672 112.7 4 162.9771_34 0 1771102.581 3426366.101 0 2655057.952 2137740.398 2497349.333 1544411.405 2535960.745 5025049.009 5117158.247 2575148.106 8816922.264 5395893.242 7284301.856 2689007.942 1236402.59 977382.3399 1992817.689 2101444.088 2005249.868 7002963.416 1851539.95 7010462.055 3920182.104 4068582.628 2528144.758 2345413.474 4838938.483 2774032.251 5083697.678 3216236.826 6747596.248 7098831.929 2664951.583 1746576.465 8688525.566 2696955.688 2339242.245 4768441.45 3375988.919 7494974.387 3532574.156 4739418.364 3471767.462 3433856.382 0 0 2547692.101 2740726.541 0 0 817211.6739 1190324.706 7641460.974 5543316.883 2304626.809 2667047.406 1766676.053 9192740.476 2842215.885 8871064.861 4807598.74 4712196.731 4554543.631 3867485.394 2324573.121 4006520.521 1079838.661 6006763.089 2959672.648 9451043.218 1557575.738 1581402.563 2852784.63 3318765.049 3371608.367 3128023.898 5676572.47 3155054.413 3517242.734 3851679.221 5440682.081 4493078.765 2567795.093 6498540.391 3206498.361 3383368.29 2951050.691 2010723.439 2166388.522 3084862.27 2918156.952 2695198.477 0 0 0 0 0 0 1396975.518 1482142.735 3494831.936 2322544.254 3102486.104 2303756.747 1242219.855 3077101.505 4804003.672 4277684.063 8324888.768 633504.1406 4070981.232 4294683.905 4374365.029 1628625.903 5529619.19 4037246.716 2993756.792 4490169.511 1480524.624 1579579.335 3120359.649 7348084.756 3793722.571 4344563.142 3485613.349 1707550.618 3530594.897 6241131.206 8053290.786 3298673.536 2647761.322 3788497.389 11057620.29 4733905.791 2890877.068 2837403.534 6563931.947 4267311.507 3038226.584 2574542.19 0 0 0 1214392.246 0 0 1802602.83 2095198.204 3507962.475 2770868.038 1855950.055 4465905.896 7569723.319 4915220.081 4887614.911 1986784.729 1262830.832 3467252.486 11270523.06 8111457.569 4313095.936 4231399.82 3090008.188 2440314.803 2304207.457 2134864.255 2171201.423 9274907.169 3254584.431 2709290.918 2668347.738 2669742.867 5352780.425 5219067.996 2917181.98 2440053.116 3723254.624 3355836.031 3378125.985 5012753.076 3680118.812 2026360.875 3571429.2 3401428.57 3767679.205 0 0 0 1594591.159 162.9771_34 - - - - - 162.9771 34 4 162.9949_24.6 3728105.584 1947129.413 2169318.88 2059348.981 3002595.272 2863131.493 2536271.759 17343744.47 4633420.302 3164793.127 8902455.22 5276914.968 48002006.53 7223354.756 12285895.54 13524647.84 17813090.34 12184056.32 12501655.98 3287817.675 6466131.622 8891487.731 2827080.644 2935960.516 3180485.829 3065645.011 2834523.126 14167591.37 9043270.432 4865186.698 7929422.919 2810748.231 19869556.44 8271080.241 5244506.747 4033088.429 3722186.644 3151808.09 3433047.007 3123491.133 1919279.817 11684636.14 4991871.157 5027281.095 2948808.488 3075965.588 1991103.067 2436819.271 2039666.311 1285894.964 2139518.143 2201280.045 3487463.858 5114081.347 2909241.896 7301743.789 9678907.715 5749333.028 19993789.84 5255353.749 4778066.973 2355054.484 3738135.912 4489111.673 3354471.637 1624543.504 6747814.072 3165542.752 2332194.5 3254393.075 5573725.338 3453282.478 3156757.811 3151938.548 4075577.991 12645545.64 9988140.474 9993376.91 22668987.65 5063873.729 16237195.26 2808549.218 22644720.72 5007720.378 5937957.639 41218579.93 11504017.18 3702048.395 2876100.159 4454846.758 13086764.14 6351231.094 4854954.952 5003053.504 1420290.588 1178754.326 519628.0797 933588.2438 909024.5194 826777.7154 2649303.077 1233007.841 5186355.477 6432655.358 13432160.26 2420482.893 4549004.405 2611191.102 2156873.628 1901700.022 14961661.48 4620691.307 8947735.298 13132387.45 13297122.41 5550498.206 10017117.81 5107211.355 3923227.261 6591174.735 3258138.786 2582899.473 2934620.55 11999964.75 31652098.52 14398009.16 2536524.483 5347453.61 9103246.066 37738701.67 8460108.911 18484731.97 14032676.23 15675065.27 4428582.557 2278347.554 2955555.728 5029632.668 6228625.628 2872361.137 2148854.783 2472759.181 829861.3715 654460.8096 0 1479983.282 828871.2239 929740.3912 2709298.788 2035847.255 20550465.32 3477417.391 2327473.374 2648177.885 7622665.725 3901500.206 23092692.45 7272640.27 7610929.738 5366149.161 14441514.33 5408726.396 30980784.51 5943128.359 1141594.138 4466168.349 8551559.661 2794584.838 2179058.24 18272806.78 25494440.47 2460861.831 3050465.974 4715139.949 19428206.61 14561416.23 6108566.064 3417728.016 18053704.05 3663750.955 3120784.4 6271690.417 4909626.718 1467469.11 14361307.98 885245.7341 2779869.276 923184.3769 693845.1506 628416.5873 4244916.935 162.9949_24.6 C19265 Methylthiouracil M+Na-2H Unique NA 162.9949 24.6 4 162.998_136.8 194725.187 0 0 165686.0604 418236.4494 457945.6144 194462.6326 127569.4385 188683.9368 402898.1912 379405.3352 250436.2854 352299.6141 316369.5108 257786.1423 399007.6378 367116.79 252062.1511 314600.9133 286292.5237 414643.4391 272591.3775 264075.7848 180571.8253 535414.8493 527008.6657 306105.3141 409806.3847 363284.1346 329257.3076 228736.3246 305576.3176 418159.252 305245.5907 342672.7123 289881.3687 189893.8252 142422.9915 94626.42933 76519.75655 167696.2468 203378.3744 301694.789 362567.1431 548681.4131 508207.7719 257051.3787 169653.2559 0 427459.7376 211294.23 303687.7131 116162.0311 326521.3052 222907.375 276386.4838 237266.5237 207813.3373 202862.3275 299716.1599 239497.9695 249348.4655 252139.8913 419822.2135 398182.8161 239680.1664 337643.2813 452461.5575 328850.0357 161920.3985 173398.294 317667.3838 227294.6761 129389.3558 312355.37 450661.9606 356566.6739 210909.159 225228.9871 365348.3944 187557.4498 384295.854 636179.7482 379378.7413 351546.175 133345.1468 241253.5001 244446.2675 345323.0072 257265.8101 217957.3821 298310.4474 389121.1056 596795.3907 289533.8114 191278.673 89120.62307 138588.1794 194493.5417 287182.631 65947.56576 225833.6056 436234.7837 306710.0285 378696.81 96618.6096 288554.9846 381774.9023 305572.6194 170517.5735 290205.409 259535.8652 351777.0036 337354.0715 0 0 221372.847 400986.7278 248587.0372 423838.0374 202637.2857 202127.8329 341912.3331 394533.1595 303263.6752 222790.3894 236239.0423 440397.7835 357775.6833 51418.318 360652.3945 298893.2943 323490.6562 284370.9842 436210.783 339207.752 263669.6141 313223.2236 263977.8733 258720.2158 442620.1 154394.3404 255299.7383 326880.0077 199867.0777 304307.4649 287095.3789 266691.5935 336961.5612 252116.8079 241659.8155 247967.7702 302920.3245 295013.1861 479531.2445 88489.11039 172814.9006 318111.617 171096.8355 292417.6085 267301.6228 155080.9938 486450.3717 139699.1862 196544.6985 405391.1532 392513.476 311485.502 0 318729.2669 242780.4253 426805.8116 0 440150.6318 231267.9793 225097.1954 311345.2829 230491.8208 186980.0788 289237.1495 228331.3796 457503.318 458015.4226 396564.2079 279998.6917 434609.3098 317411.6645 189730.3547 260025.4704 0 0 162.998_136.8 C16472;C16473 3-Fluorocatechol;4-Fluorocatechol M+Cl;M+Cl Multiple NA;NA 162.998 136.8 4;4 163.0053_135.8 190460.2328 270235.6669 240636.6877 242888.568 489416.1035 301054.4144 571855.1587 405124.3985 408775.609 538644.3402 314809.2818 598959.0398 693553.8329 461517.0732 568588.0925 413344.1294 372152.0145 263772.5497 435288.9234 246443.3744 539944.3228 141377.706 286951.0944 584191.1943 189199.6214 324849.6505 382944.8497 255199.2147 284646.5967 318610.6176 509045.3611 141295.6522 278773.6782 277471.488 232554.2038 345359.0548 291416.5877 248442.4701 432835.4042 396824.8215 251704.7528 512668.607 224187.2911 336137.7523 300116.8669 262378.003 229954.2387 287512.9606 199269.0586 300379.5954 174712.6914 215604.4387 249158.2835 428895.3151 254204.8481 479906.2689 443017.9885 320365.9266 476277.448 335054.4805 401829.8276 244913.1657 467287.1049 674682.4511 307046.1486 483509.3022 619906.2043 730708.097 385137.3671 288160.5753 349507.7579 348180.9956 298149.6844 258947.1758 195442.8092 270914.6935 489378.1754 585735.1934 195729.3713 249896.8547 350569.1098 267790.0365 243423.854 301421.8239 155448.1259 343571.9526 554361.7125 325434.2223 362806.0944 615072.6055 335855.3477 399595.5703 160280.8555 403988.7501 205987.6576 203118.8492 321214.0229 184048.5287 199231.1549 199468.5424 221132.9766 704040.389 302944.0802 426816.0461 541655.2873 548333.767 280520.951 188039.4029 606899.7915 290677.3587 311122.1369 229912.3182 314220.172 314859.628 317225.5061 347504.9645 311279.547 581644.7339 262016.3528 257844.4388 439182.0123 305805.0913 342557.2693 408853.8403 297258.0478 556448.2053 536094.3106 528893.7963 367470.9686 331221.9214 493309.2889 354147.0908 367522.954 413722.6487 365937.9465 624392.3116 135251.0213 349860.3001 236925.249 270716.0805 394872.6934 362569.4422 163904.7565 261767.6957 357324.3763 205308.5692 175626.9941 215163.9857 182527.4331 565379.2234 699606.9637 156888.1933 140924.7911 256301.6998 157045.0364 339133.9871 491672.8342 400735.4471 290309.9708 391595.7099 226076.7753 356357.736 297449.958 574026.3545 372150.4559 257245.3947 332067.8084 460318.7049 194680.1402 577922.3908 366335.3978 420675.2841 525752.2777 507095.1934 311932.906 317835.2823 346695.7374 388372.188 484247.1684 394433.3844 536257.1433 453291.078 208748.9037 269727.6041 488500.7147 465893.2263 319965.5152 258888.6231 348565.0045 331695.8002 372684.5793 163.0053_135.8 C19207;C19365 4-Chloro-ortho-phenylenediamine;4-Chloro-12-benzenediamine;4-Chloro-meta-phenylenediamine;4-Chloro-13-benzenediamine M+Na-2H;M+Na-2H Multiple NA;NA 163.0053 135.8 4;4 163.024_148.8 1024346.428 712216.3846 507091.9285 484702.2817 5757183.133 6151194.986 719164.9545 3041894.496 1226749.918 1876665.982 0 4501349.675 2049244.402 705905.0879 0 1819466.93 1712968.431 1737458.349 1124372.241 1742182.07 3479139.268 3476946.6 5173173.164 3596540.65 8006813.241 7762830.72 2611852.57 5808603.574 2345180.05 3216375.228 2465724.89 1888134.463 4123390.817 2567233.204 1256153.349 10259972.73 3583635.257 9471091.608 3806439.536 4380433.051 6315688.276 5877223.81 1837132.856 2000033.694 7210871.403 7025099.916 1381706.538 694805.7092 797806.2759 1345867.443 904392.7528 925307.026 2250358.613 3420996.47 2342527.579 1342415.606 572252.307 1168526.762 1512816.389 3096504.77 1642880.107 1245342.898 0 4707528.808 1950011.499 2805367.978 1428217.52 1323056.873 10858224.45 3530019.138 1647504.134 6153741.176 3407742.514 3064753.195 808637.4582 2576851.756 1592594.692 5505820.292 4758615.135 3022955.505 7355876.885 6465041.135 4658448.786 3478496.803 1042653.412 8740366.02 4657918.199 2219281.006 4539286.262 7321188.8 5789154.73 6488826.349 6380880.621 5975909.148 653938.3107 819655.0321 383577.7788 1125290.671 778112.0177 720395.8934 2858781.027 2975082.585 4312301.011 1498954.825 7505013.593 4392831.453 10507457.71 6960615.434 7201271.022 5793675.17 11537533.45 4811851.653 4685847.958 3190841.635 1644976.692 196428.6091 4628528.884 1892171.763 1539913.165 3412805.73 2047454.812 2005803.926 1644716.319 1951511.21 5049487.373 1324458.011 2443823.714 1391170.363 1595128.259 4141334.502 1349144.57 1541174.943 4739851.287 2489470.675 2711801.278 4621203.318 4632466.165 1436115.616 1563626.571 1684414.408 5912550.297 5902185.012 611018.6515 782753.6804 894608.6646 903117.9478 759794.3546 636304.1519 3091272.293 3261674.926 2003173.282 1297234.986 720289.1649 1513872.383 0 2159080.668 2067508.492 1769762.571 4125106.061 4591715.975 3378732.228 5206170.083 6789276.721 1422326.716 3696739.911 1884091.721 3491418.96 2822135.027 2672545.765 0 4085490.606 2799797.118 1744988.107 2883361.374 4691782.253 4608146.367 5089039.458 2327154.473 3820526.505 5932601.387 3935059.829 7258658.217 7763435.19 6988989.929 8994908.556 8196801.919 7702755.941 939936.1585 917487.1374 517885.8757 1614501.55 163.024_148.8 C02928 2-Dehydro-D-xylonate M-H Multiple NA 163.024 148.8 3 163.024_35 647605.6253 1905902.487 3570414.595 4027289.342 11220125.14 8461405.444 979005.2194 1966048.505 4640141.589 6244956.768 6236302.45 3478723.939 6805580.283 2792402.444 5040390.607 5633863.377 2221376.059 583625.6151 484478.9249 1715818.057 2314726.537 5804277.81 4496637.229 4690591.142 6392595.085 8093750.94 3044572.929 4352578.019 2968247.436 3322952.521 4303557.448 3986859.689 5213638.674 4862807.366 1286060.324 6793492.976 9874315.225 5234100.37 2654665.815 3172720.714 3894070.785 5017777.639 61832.61043 4523453.992 5909297.421 8503351.807 3123493.63 3769087.511 3757495.946 1383362.336 3417943.058 3285966.928 3468609.634 3620397.63 5611702.883 2218397.369 2099560.783 1245611.996 2041212.565 8609161.756 1643813.835 3895259.801 5156084.08 4135801.116 2396154.034 2769392.104 1024909.797 1719724.035 9951536.042 4183039.841 1653339.939 7883820.533 2653738.127 3232153.092 2453999.986 3587447.693 2651797.188 4816924.571 2848392.856 2843910.395 9475947.033 4538074.103 3904649.66 4659565.995 1454392.019 9482146.181 2716030.454 1376014.679 2450563.297 9625421.441 4551918.438 8259950.311 7678060.361 8210879.643 2368741.536 3039564.868 1416043.466 2599430.383 3041081.624 3645095.843 5031333.905 4389227.314 5127609.971 2880990.421 6513837.165 3040621.183 12741920.56 3795159.859 7485187.543 12246006.08 6833453.709 2384963.635 1645878.904 3805252.979 2356804.262 1684482.796 3410677.604 2855924.808 2986936.842 4666828.499 4775080.025 3840196.887 1444257.055 3963774.841 6358650.332 1017675.396 2942120.797 2089332.061 2033116.561 4413216.632 3042905.276 2364758.195 4479651.321 2013060.013 5586279.427 4085539.286 3880681.669 2316654.939 2138790.557 3027525.232 8454538.209 8121345.71 2276408.529 1555114.005 2370475.854 0 2376278.423 2171901.195 3875744.188 2727759.034 1773525.356 688270.9731 425728.5236 1627153.22 6287753.793 6089358.227 6188533.159 1807457.213 2569741.463 7496474.702 4803237.274 8463915.499 6068198.466 3813917.657 4175973.917 3110827.113 4687701.385 3098084.132 2231513.335 6149021.487 5902138.54 3340481.086 1997948.888 3509990.057 6558023.417 5179982.782 5405412.454 2069233.208 2055518.279 7348078.774 4751860.794 8493943.313 8455036.951 7816150.842 7959914.867 8206007.323 5354689.694 837238.6953 243752.4819 1252584.017 2327084.51 163.024_35 C02928 2-Dehydro-D-xylonate M-H Multiple NA 163.024 35 3 163.0393_129.1 284537.7492 400664.6078 404778.2099 247770.904 252896.7287 383679.1603 318662.492 250985.0884 358894.3111 417270.5978 228072.0956 130168.7687 250339.9853 518334.2246 463077.9504 302067.0775 199842.4163 296961.9002 300980.5749 229710.7883 225368.0512 162592.625 191698.305 220348.9883 171045.1872 127366.02 207680.091 468310.7887 435136.5782 305037.271 213576.1617 346505.6635 207443.9057 190519.1412 291263.2381 299831.1231 165661.0192 140961.2773 192913.7275 224744.0991 187110.8216 203666.4522 330327.9796 200671.0791 142743.4941 202185.3842 232015.9867 277857.3319 213917.0944 116448.8028 336300.6915 148031.3113 319076.8436 270526.0006 219579.0174 329909.5522 327818.177 228163.6712 121695.2555 284019.6179 268552.9615 165273.0088 228205.3202 563109.2867 241909.1659 242451.5946 199066.2201 192555.4225 335232.0309 272910.5716 358475.4826 229312.9855 200677.9706 272359.218 158411.8306 454634.1161 419483.0149 218075.6866 349090.9034 415941.1965 361874.1738 226807.4341 255464.2651 305603.3897 275477.2743 266498.6077 248077.8466 308873.8284 222499.4062 128698.5692 155471.609 237532.0535 214227.4505 325925.1304 280395.4932 273106.2558 170020.6651 274479.3157 87227.45096 240577.4341 170576.8781 201619.9941 246199.7987 193751.3669 334066.0669 241270.8493 220890.5638 237680.5182 662907.1071 368712.9296 278189.1288 183405.059 115217.6956 172442.8944 377160.9401 256510.0524 229454.7025 280555.7121 253783.346 252048.5503 278919.4367 195361.2304 149077.2344 599208.496 229279.8814 261054.563 240435.7326 289052.3538 321842.8426 205917.5752 361878.1366 148354.4727 232486.1929 104669.3163 180944.9862 227642.3483 241078.0011 297728.0091 282756.6974 225642.5959 154013.3107 354631.2352 460361.5387 440509.4897 317835.7916 268382.3838 282594.7649 267611.6271 362845.8132 152139.749 298970.6814 440757.5083 145407.1712 269106.9661 209124.2446 386280.636 172267.7768 315316.629 413242.9139 133247.3295 295492.5085 299798.2681 372726.2396 128812.3704 353699.7368 355710.5417 268324.2218 253440.9805 297608.9816 154404.5129 441149.9904 580666.9476 392761.9186 260971.398 234490.399 206747.5967 256892.9583 248129.1524 296274.3648 222794.0769 228620.9267 217379.2445 181219.832 258107.6994 202671.377 66241.22051 300929.0961 352300.2984 308960.7719 182247.2117 335759.2197 163.0393_129.1 C00166;C00811;C01772;C02763;C05838;C06738;C07114;C10945;C12621 Phenylpyruvate;Phenylpyruvic acid;alpha-Ketohydrocinnamic acid;keto-Phenylpyruvate;3-Phenyl-2-oxopropanoate;2-Oxo-3-phenylpropanoate;4-Coumarate;p-Coumaric acid;trans-4-Hydroxycinnamate;trans-p-Hydroxycinnamate;4-Hydroxycinnamic acid;4-Hydroxycinnamate;trans-2-Hydroxycinnamate;trans-2-Hydroxycinnamic acid;2-Hydroxycinnamate;2-Coumaric acid;o-Coumaric acid;2-Coumarate;2-Hydroxy-3-phenylpropenoate;enol-Phenylpyruvate;enol-Phenylpyruvic acid;enol-alpha-Ketohydrocinnamic acid;cis-2-Hydroxycinnamate;2-Coumarinate;cis-p-Coumarate;3-Oxo-3-phenylpropanoate;Benzoylacetate;3-Oxo-3-phenylpropionate;3-Oxo-3-phenylpropionic acid;Caffeic aldehyde;34-Dihydroxycinnamaldehyde;Caffeyl aldehyde;trans-3-Hydroxycinnamate;(2E)-3-(3-Hydroxyphenyl)prop-2-enoate M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=BTNMPGBKDVTSJY-UHFFFAOYSA-N;InChIKey=NGSWKAQJJWESNS-ZZXKWVIFSA-N;InChIKey=PMOWTIHVNWZYFI-AATRIKPKSA-N;InChIKey=DEDGUGJNLNLJSR-VURMDHGXSA-N;InChIKey=PMOWTIHVNWZYFI-WAYWQWQTSA-N;InChIKey=NGSWKAQJJWESNS-UTCJRWHESA-N;NA;NA;InChIKey=KKSDGJDHHZEWEP-SNAWJCMRSA-N 163.0393 129.1 3;3;3;3;3;3;3;3;3 163.0604_191.4 561749.5423 826725.5225 234702.7446 328390.8748 0 0 857848.5772 762367.3869 1390528.022 461407.6076 616386.0339 351899.972 659247.9059 572916.4526 478973.9867 513249.6593 543860.7875 0 565788.5386 484668.2585 528152.4087 484259.3992 934128.2613 383529.9936 0 0 735471.9493 656200.6801 465111.984 630583.2764 502891.7882 0 453782.181 451543.5293 0 534426.0269 0 544438.584 555453.9157 1316248.308 0 408249.5498 496693.8042 0 500351.8391 2435558.021 1232388.144 163545.4253 1119863.195 0 0 0 0 0 0 372739.9886 451589.6921 718996.7532 426471.9549 705720.0971 661118.4396 515502.8967 487743.2323 762490.1103 0 0 956829.6665 0 451874.9816 0 597767.9907 0 1513281.984 0 559500.0742 0 779570.1925 0 0 0 0 0 0 0 162461.5085 0 0 0 0 0 0 800973.1675 0 0 0 1041397.157 0 0 0 0 437879.5722 0 485962.0585 531978.5662 0 167711.2916 389865.7722 0 303348.5424 1150059.861 754872.2672 0 0 237344.6347 0 0 0 839680.755 445173.9647 0 850141.7917 731590.6146 795966.9244 0 467745.0163 0 688880.8173 0 0 627710.0403 0 520970.9004 0 489452.9427 0 631535.0972 1539908.603 0 306945.4865 0 1790121.47 439058.3516 0 845611.0158 0 0 0 589866.4098 1294937.676 1374934.655 0 0 1068670.685 465347.9534 0 714280.2485 0 0 0 0 0 217938.2356 0 0 0 0 0 608187.4837 0 343199.3915 132358.7618 0 579075.2195 0 0 946696.3419 199699.2996 792567.4622 893024.4146 257057.9216 0 1167666.736 633907.885 0 734235.7224 1579762.503 1283370.931 705873.651 1005304.613 0 0 163.0604_191.4 - - - - - 163.0604 191.4 4 163.0604_25.1 1843468.741 892359.2026 139745.3011 1504415.857 0 0 778419.5222 152844.4076 3101514.622 0 0 450540.0501 5062211.635 798775.7321 1130478.519 378171.6754 224134.5691 138224.9239 245152.2703 143915.1526 0 0 0 363508.7648 0 0 21356123.72 948939.5174 131496.8381 1129953.888 417621.6469 302304.5908 0 776602.6145 0 3417210.022 735431.8005 384374.2528 314217.5751 0 0 476392.6033 0 0 0 0 1339808.927 698571.2076 1674163.82 1165000.894 767919.7597 879438.7388 979220.2466 616338.1397 780467.3095 441566.0503 627327.7855 548482.2385 278789.1127 2178837.876 693807.0259 545558.7058 1192841.435 0 0 0 0 285266.5893 1529169.828 1075693.671 441090.8777 748180.7925 413515.8974 429198.9557 908481.0014 1165439.03 835396.6261 34931.81997 847150.6457 1830111.656 937379.0575 2262687.313 688482.4141 2960120.053 1197950.919 10308474.44 3857167.818 477091.3056 410251.9427 1946279.131 1910156.561 828704.8097 781406.6225 0 1312824.475 3110045.268 771413.0266 547545.7322 455636.4383 468647.3463 432865.7998 441075.178 494217.5717 401670.2316 555229.144 378477.6149 496278.7397 389006.9262 392913.3665 30233833.07 513682.4561 432011.3413 965622.1272 419559.9719 655595.046 425620.3775 491988.542 498105.5902 404965.6557 499413.8775 399146.4543 314364.4771 404113.4354 499757.6925 434476.5823 521860.8445 406440.2552 414001.7737 549401.8508 466788.473 542106.5005 457575.8852 533215.1739 519998.1835 420935.7482 544838.9427 409591.5765 452647.9857 912821.999 611112.416 518117.6173 403947.1233 514849.7397 385640.742 615504.708 0 1096264.7 872670.398 0 0 4790409.488 0 0 0 1068447.256 0 3897929.613 0 0 259828.8826 7460791.703 0 8028882.231 0 59318.54335 0 0 0 0 4204504.946 398956.2635 8895758.722 0 0 207988.6594 5791108.557 0 187458.9733 86373.72061 0 0 218178.4882 630089.1293 3827669.198 1001481.411 0 840349.8193 0 1346192.072 0 2261614.974 163.0604_25.1 C00392 Mannitol;D-Mannitol M-H2O-H Unique InChIKey=FBPFZTCFMRRESA-KVTDHHQDSA-N 163.0604 25.1 1 163.0756_51.3 2716772.11 4021493.163 3037575.799 2905676.106 461786.1427 324297.438 780742.0821 319448.2934 2069718.761 737080.5988 211261.0712 411366.3834 539899.1323 176613.363 352840.4195 3574659.12 133364.2872 363311.459 278570.3551 403624.632 577305.4492 5466862.702 549698.8107 258772.6042 453180.1167 508623.3005 2018464.322 470245.5654 265034.8952 341034.6048 3101585.001 300451.2433 4253108.873 389500.2926 996633.9687 3726556.054 638059.5095 560829.7021 723495.8145 325300.3692 2020456.209 264044.5693 240375.1206 426080.1503 306377.8538 544457.5365 2982291.824 3064425.033 3953391.399 3504772.564 3717314.594 3781542.921 367911.1991 240680.9883 273984.5658 383569.7322 257885.319 2477979.845 507141.1399 366844.6134 279519.5183 626465.6375 651104.5358 380573.8328 92251.05885 922223.7124 450497.3395 389553.8313 1045431.77 433330.4071 1216741.409 355378.3595 278714.7209 299852.4757 948403.6417 6010607.546 2336916.653 360707.6212 401685.9221 2704392.987 384249.5018 343620.9852 350545.1756 3433584.114 314494.2877 558177.0245 4330439.644 1605114.61 1725843.744 1507926.622 340713.4486 528182.099 204629.0004 272303.8409 3306699.655 3315460.03 3029364.289 2381145.425 2467095.37 2412850.923 151164.7713 168512.235 1299321.057 428248.1039 3969675.29 1327971.775 640000.31 912170.9274 293529.017 7470099.093 260705.2845 253861.7057 1613339.889 242444.165 919857.128 934765.7557 304194.8594 262500.7098 5194026.177 234888.0357 120457.538 114734.7187 1480701.626 659631.5975 234675.8806 2378308.167 517021.7319 1915154.438 3060616.797 250307.4772 1336478.182 1735358.086 1815548.906 1261543.251 307237.6427 2031571.995 298848.3628 1290731.619 491916.7179 882311.9986 132121.9615 201638.4146 2311022.814 2257866.293 2378810.456 3664720.916 3506367.708 3603311.38 56782.52152 0 204774.9558 0 1705091.165 101947.8428 80164.54439 2194273.757 249090.7854 1081475.264 326059.8849 2807830.791 129945.1664 1982060.696 181368.5456 1747852.529 927444.935 349013.0973 667822.9191 0 94616.51686 4198239.66 0 985927.5408 2074489.1 100518.4747 112254.1962 202186.2867 109812.7543 3542823.142 2650264.526 434854.4402 1690022.509 1562980.817 1258308.191 368225.1138 2017042.504 125583.2228 124665.9885 3743981.069 3593404.707 3779184.62 3112367.481 163.0756_51.3 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 163.0756 51.3 3;3;3;3;3;3;3;3;3 163.0757_174.7 335708.3468 494378.2466 268473.4603 349660.2217 423182.6046 422864.2504 335114.7998 330513.6626 351940.1279 386981.7473 401491.0482 247971.4468 261249.2678 227178.3228 437921.7941 500808.084 370115.7066 256086.419 394911.8291 413650.956 256563.6442 595501.3305 351449.1277 403858.8079 325870.2822 268804.6712 258442.8526 245116.3602 419742.5421 292729.299 661306.0718 290557.1435 390049.2741 246784.965 259189.4546 412887.8242 235487.0625 331778.5085 304774.7217 517672.2881 483544.7127 283321.0126 452103.8636 249939.7331 365920.471 287830.0108 305370.7176 361019.6523 369321.3515 303052.9382 375153.7866 309254.6172 541659.3078 443084.484 499749.0709 296044.7676 441590.617 325086.1106 429269.9479 265493.894 500393.0984 204701.4112 550236.749 406515.5229 297485.0871 135477.1948 247363.135 586627.5826 356141.8609 179957.7135 266917.0929 450679.8561 393342.4644 413611.4823 256246.5622 266159.4134 327472.8008 393199.671 396071.2032 521841.2549 492514.6893 376023.2966 329991.7207 406418.6273 246275.4279 301012.6677 276740.334 219804.7309 310348.8812 279245.4116 366573.4312 406203.3444 323297.9143 371850.9599 242806.8588 327246.9541 373528.4185 246729.265 237099.8438 326624.2379 585683.2813 290153.4839 353867.3831 343420.9323 426782.4165 178423.5119 185881.6719 201017.1621 351223.2635 700849.2682 574697.2826 527538.4542 358684.7747 332863.2208 421391.2945 194454.1154 211383.1834 240760.3912 365104.3888 406420.3496 300890.1511 443797.2759 356625.4445 381369.9134 312053.4297 283597.8099 366381.207 449482.9709 316532.3472 340641.088 534644.7351 458482.0259 396806.3441 283817.9856 309164.3353 180148.3894 508550.3912 330568.9695 439868.2951 284818.3275 364158.3369 447225.2479 293671.2689 264030.3194 337708.0924 409667.2918 399909.3297 428027.9422 513599.2379 413317.3654 267017.8689 389468.1556 272195.419 454516.1929 334195.5641 351854.1738 495545.8985 277557.2211 413279.3718 401928.0329 224969.0611 247417.8881 281274.8763 248552.9884 242135.4354 269032.2012 464754.6225 281354.2257 247475.3828 316615.6314 218167.8739 398186.1695 383594.9531 305609.9332 271487.6625 308649.0835 331890.3961 444140.2467 370332.1672 258311.6229 359396.0678 261573.6913 551900.1302 417398.4813 434683.8797 571688.0616 256454.3084 276685.3861 448664.8451 369667.7838 564663.9562 163.0757_174.7 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 163.0757 174.7 3;3;3;3;3;3;3;3;3 163.112_194 721412.3558 445392.3583 374718.8147 366761.4851 499269.4736 466135.8505 503990.5065 464953.3624 413341.3235 434369.2244 410239.076 469657.8302 442307.4405 404008.8417 404927.3088 351251.2674 368344.0824 389400.2713 404101.6059 431618.9201 417462.7023 430206.3055 406211.4807 453844.8548 423473.0041 432207.6157 426010.0018 390496.8761 408685.5313 566400.395 421762.4738 459949.9595 466512.2589 474154.5981 504955.8654 619517.0481 530072.0151 474009.8452 479148.8265 477530.041 462758.3688 430177.7627 393695.7104 378796.36 435305.5307 416187.45 476093.4709 489264.9615 393746.6797 524022.047 569245.6138 556805.2689 536158.8957 507510.5757 523826.2188 446612.497 425597.3514 501155.912 469665.0815 561915.9356 520041.7069 396177.7233 335889.2631 274119.7112 280437.235 351853.7659 440517.437 386779.4687 429530.4227 420718.9025 477333.8951 472719.5517 453774.8583 475415.3787 481497.6836 498988.2961 429009.7147 412450.5993 387796.1249 322991.9856 337255.1838 339344.7686 372927.0597 416757.3198 459022.4547 450787.1647 456207.3301 461247.4686 432271.2677 464663.2082 486362.252 456571.9758 429359.7295 377453.9932 436929.1285 443338.1889 464920.9362 433144.1929 427178.2239 466744.905 428827.5601 474007.0677 497047.8362 535779.3708 525969.8552 550122.2203 497162.8751 582610.89 552393.1231 447330.536 365651.1586 354996.2412 393750.9619 345804.7251 373980.3291 269280.2482 411201.6442 448618.2578 432052.2155 460019.5902 456208.5934 443792.8679 487288.7059 462471.9691 407690.2835 422804.0717 469215.5652 379058.9829 369501.3935 305347.1616 312646.7789 444064.4132 517652.7237 493491.8868 473886.6782 476654.2992 537032.7594 527780.6026 557386.6124 499896.1628 446122.182 405562.0645 442920.7128 397172.6993 416930.4013 392810.1555 378163.7314 420170.9592 477555.4582 482282.2036 481955.8025 517566.4713 356813.7716 444985.0715 445124.1648 437206.9444 609074.9706 545671.9966 399149.1349 437297.4765 475480.8517 409457.6506 467173.4068 432649.4698 463213.2357 436018.2341 450289.6959 478395.915 479699.0912 397756.1203 337002.5102 344455.6236 377628.8638 582985.0846 553606.9072 528267.2927 493153.3363 505872.9188 532864.3101 550293.9884 469957.7016 492089.4977 409770.8708 355735.3647 353338.8663 331262.2219 377656.6131 288787.7653 434272.8035 395384.2494 513029.8086 163.112_194 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 163.112 194 3;3;3;3 163.8387_30.5 6316802.568 108164.9898 1411711.701 1806385.365 2950881.368 4088417.367 5307091.53 7416393.262 5105600.63 5708667.575 7305302.472 6241620.942 7604724.656 7629791.394 5786916.159 8698657.278 7633744.185 6481007.757 8766987.506 5956877.139 9474777.386 7779588.785 10014992.94 7533593.273 9572606.969 8926857.53 8715958.106 10184213.86 7032756.664 10249601.14 8236294.659 8157683.085 8948718.169 6043243.203 3547599.842 10887520.68 9390697.068 5098821.193 7993386.285 5172345.865 6547073.747 8463112.789 5245166.331 5410075.195 4652690.083 4639617.142 0 0 0 0 1131686.245 1112421.859 8110483.228 7535090.102 5469182.596 7151807.982 4877013.337 5518102.5 3177464.184 7939044.804 6537203.802 7415737.634 4918027.374 9161441.401 10895622.88 8344229.288 8919897.658 9693922.472 10319977.82 9697052.363 9194173.315 8524261.24 9849885.97 7213117.449 8559962.262 7349383.522 7750329.071 7573001.144 5523002.798 7843207.016 8678752.885 8126783.586 8214859.555 6884408.643 7705630.172 6448533.712 8739708.809 5549024.259 7960371.577 8813279.034 5641600.362 7488668.612 8191043.035 7342674.862 2362402.023 2054327.546 1078517.245 1761047.946 1276865.575 2167034.434 6565246.137 7069802.101 7101574.337 6648536.227 6104232.092 6689952.66 8238921.508 8505962.778 10905410.98 4049233.238 9296551.412 9206086.137 5691306.314 7725135.682 6326363.412 7674529.04 6740943.695 9194290.558 6351467.456 5957213.426 7954481.031 7457651.349 7413652.205 6346542.786 7791599.916 8097919.185 7498364.546 5713167.303 5759476.036 8247841.834 9066630.285 7161560.148 6470669.079 7811150.101 9699377.388 5317869.749 7913281.476 8743180.883 5603090.745 6959180.92 6997040.714 8535505.136 2762563.88 0 573809.3041 2056920.576 2904499.952 2127534.132 6607049.439 6702962.086 6278921.729 7258730.12 7506675.703 6633480.414 6240576.886 6851775.78 9351061.997 9954889.816 6382733.727 7580533.295 3212222.516 7509633.669 7439900.732 7977578.642 6117450.385 8911806.045 7352724.19 8443314.678 6861292.857 8745050.032 9679817.154 4513959.476 8127158.05 5111028.888 5247353.236 7602033.851 9863872.783 6936171.719 4801537.695 10046524.28 3816163.333 10104855.9 7765735.589 5389394.218 6089313.479 6837000.733 6873113.752 3597614.318 1777088.183 2587392.38 4127863.464 163.8387_30.5 - - - - - 163.8387 30.5 4 163.9489_199.5 0 0 0 0 0 161660.7176 327071.9122 422266.7232 304638.2724 606982.7757 283144.6568 187272.3374 136752.8953 424401.7759 368707.1312 539351.3645 589336.7618 570425.4896 683883.7335 531752.6798 682085.5571 414043.4839 688111.7764 353442.9122 378988.0581 382995.2724 301802.0511 357211.6465 210689.5661 105840.6362 250687.348 540807.7822 540243.6927 673003.4145 207433.0943 119192.1332 372731.6212 145390.3762 177922.4212 183336.8549 260619.7562 436789.2131 343286.2953 298606.7953 187785.351 298027.6834 0 0 0 0 0 0 0 0 220235.0501 278677.284 426724.1064 417426.6146 412886.8646 331312.2961 155229.0696 578988.6383 466340.471 280326.4666 434598.8034 287611.9556 349513.8747 213145.3641 394778.8397 415046.0944 394493.9808 231587.7233 515202.1533 236824.028 279177.4361 380377.8773 235409.629 333835.8453 442686.6947 335879.3325 299437.7943 266318.0097 307293.3008 392183.6259 226140.6231 253243.8897 399747.0772 344204.1064 185729.0526 247479.2469 502176.9091 349980.4434 185617.8078 576890.8781 0 0 0 0 0 0 0 0 0 244050.2492 355581.6975 277338.4422 273794.6858 541845.383 314599.3305 111126.3113 391694.0719 484453.7668 127628.7644 141782.41 548794.5931 540698.8735 444057.349 413577.9704 544586.0483 233340.8088 417187.8716 239003.2024 411277.2681 463793.8807 501521.7912 450589.6466 353958.1439 260745.4576 454282.3957 412854.3867 381157.677 323287.0123 252885.5876 221094.6717 324272.5027 319965.7429 324641.978 439463.2937 403265.3987 276438.4724 302605.4121 612906.5852 0 0 0 0 0 0 0 0 0 0 135801.2509 280531.0266 394347.2428 227934.1652 0 0 568477.8063 658060.4589 305712.4985 240470.662 280091.189 484541.3372 270614.3525 360045.4215 308791.7707 397727.435 288055.6622 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.9489_199.5 - - - - - 163.9489 199.5 4 163.9627_146.2 341571.4266 0 0 0 264476.2961 295903.5735 213536.3156 356607.9967 238683.2671 323610.7142 273873.7326 301442.559 253324.13 302668.1523 335144.2371 167123.1528 183221.0489 104876.8148 231680.8365 244542.2381 309869.0472 293304.302 297154.5091 307760.1351 321521.9539 249136.8389 287792.7962 127954.8524 175177.4441 221095.3622 102563.3319 278829.2331 255105.7286 249579.5669 273529.0154 201212.5996 127634.8669 306866.4352 217560.866 207343.9246 252058.5385 287480.4439 240154.9561 343017.4679 218223.7367 238348.0151 154156.7178 0 0 231205.7585 128596.2832 174438.0795 358895.0013 283947.4443 231439.2175 449133.9681 171183.2845 114498.1779 296032.1613 266249.6828 377442.9297 273524.517 233206.6121 330176.0932 311276.8794 238960.6722 272284.5205 283986.3019 246814.6101 273464.9771 236845.7527 210772.6092 270350.4142 162621.4487 176330.9779 282784.2229 265177.6515 314984.961 220115.9844 233651.9078 384941.1951 134777.4636 362283.4476 336041.0855 230333.3425 287438.3619 229300.7955 233080.0115 343169.8902 114938.7731 277997.8427 320414.372 258632.651 233350.4479 169212.9843 117965.593 152848.4462 124520.2147 119490.3046 131400.1262 44661.01705 209299.0814 253061.0442 222522.9848 261735.027 310350.1184 345611.8225 335838.3055 269192.5805 251624.1325 241930.1042 364427.6321 140716.8527 236138.9366 273124.5751 264963.1327 299950.0432 135409.4514 246432.907 158389.2475 388893.6157 395621.7432 228433.5653 342423.2814 214685.9715 173064.4496 299591.4447 291568.1184 249893.3643 244007.2419 122759.5933 232366.9986 341994.5458 352312.2548 370800.0386 314842.8502 293938.0336 206962.2566 278682.3119 276850.4744 311933.7785 241220.1008 295597.0461 173790.6385 207817.7496 146337.5071 247276.4157 0 413693.6595 249619.2473 270409.1967 270892.2624 234170.3919 225277.3225 230005.8922 333061.6346 340143.0227 240865.2535 328955.946 178886.3705 288849.6566 282855.3512 257059.7907 175897.3552 276286.6194 382232.6186 338326.9028 378710.9735 328188.2562 193470.0723 188473.7082 307567.1579 177891.0184 178869.3559 232464.4968 250695.0487 251243.3986 230417.5707 248744.8466 178014.1891 147658.7251 201751.3571 189403.5911 351758.7924 301444.5036 253110.5622 219339.6091 150501.822 198930.0832 0 229171.8086 163.9627_146.2 C05689;C05698 Se-Methyl-L-selenocysteine;Selenohomocysteine M-H2O-H;M-H2O-H Multiple InChIKey=XDSSPSLGNGIIHP-VKHMYHEASA-N;InChIKey=RCWCGLALNCIQNM-UHFFFAOYSA-N 163.9627 146.2 4;4 163.9668_156.7 6181739.5 2488337.187 1180234.601 1896016.002 1730868.756 1813171.603 2567469.705 2107192.033 2846255.913 2688315.864 2013626.155 2659817.446 2684510.564 2276350.951 1983649.156 2031658.159 2656638.341 2912818.372 2732868.052 2822001.868 2862379.039 2300115.534 2180710.304 2828558.522 2071110.474 2792095.641 1627261.382 1503607.533 3597982.423 1233280.913 1965997.059 2812478.143 2804388.271 2698635.356 2762838.257 2024931.933 2934618.025 2730792.717 2921406.2 2586280.774 2798868.576 2443176.922 3371986.331 2403971.461 2625096.419 2030929.484 1714195.869 2223340.591 1283381.954 1367406.931 1572017.261 1805052.891 2178722.146 2370363.947 2119739.473 1010621.788 2863924.397 2641475.307 2018074.658 2153879.427 1850117.352 1076342.614 2727657.2 5448970.71 2540250.081 3473048.676 3024594.726 2925249.006 3297106.281 2132268.082 3010784.094 3162540.835 2239518.123 3069901.159 2969581.591 2898653.559 2639359.787 2852840.672 1942204.232 2718195.781 1936188.686 1773813.627 2770495.581 2681219.024 2939998.398 2877034.269 1856053.786 2966811.653 1933433.312 2948814.005 3104170.209 3011981.046 2812661.007 2815165.14 1909312.207 2021652.936 1358582.718 1859790.146 1083120.113 1967359.757 2489482.199 2459317.322 2133075.65 2765765.852 2932841.864 3084579.789 3128796.781 2955390.903 2842690.61 2774926.517 2917393.595 3236009.052 2780027.766 2804856.878 2916804.945 3008638 3228987.9 3160262.347 3141491.983 3240090.353 3443770.914 3530205.753 3134480.265 2350456.078 2779877.208 2861196.459 3243213.213 3022934.253 1406357.033 1892717.902 2986610.444 2981883.892 2079927.604 2130840.481 3002516.425 3209871.516 2962625.629 3337621.985 3073863.732 3176454.163 2921929.59 2783268.733 2001586.126 0 2099923.943 1408062.583 1844626.241 1421925.619 0 2803836.741 2582265.779 3079224.497 2991724.209 3127303.977 2051327.111 3172259.125 3126139.382 2654262.841 3152829.907 3281825.636 2255046.663 3389427.382 3108727.07 2987084.824 3172090.041 2775587.402 2118713.092 3393061.387 3203701.695 3038030.54 1620515.665 1742332.209 1581531.905 2784948.108 2468640.876 3119278.068 2874335.137 2444538.568 2863196.441 3262189.718 2651762.705 3295997.418 2634447.225 2950306.048 1976013.169 2964850.448 3040724.341 1860409.536 2434714.185 3236689.486 2353428.296 163.9668_156.7 - - - - - 163.9668 156.7 4 163.9706_113.1 1367506.365 0 0 435909.507 700682.7454 421071.2467 350197.8248 502247.9645 429666.8245 248361.87 401367.496 444963.2894 303246.2961 385172.532 362968.9402 358993.1294 350365.2588 377655.0988 407524.8333 577126.2336 217764.0555 263801.6172 408124.2849 307165.3911 251006.35 220772.7112 440725.0658 374175.8912 461590.5425 268507.679 311799.8118 457039.4317 269689.7575 531904.4038 523159.8451 382415.7056 309437.0117 443735.6211 506953.2122 293784.5121 453275.5591 278280.9934 365116.2743 545649.4585 539786.8268 495197.8268 0 0 224928.439 245725.2361 367417.6049 226725.1065 554349.976 419141.6278 474812.4824 249712.0537 243766.2795 144350.7496 448972.606 366077.3601 495159.6401 502218.9528 117318.4338 718677.7659 817629.1727 497626.99 570652.4792 584022.7953 503242.8798 311748.8924 550072.5459 411392.1997 507556.7257 671589.976 433969.6476 316520.0781 428058.3255 589122.7944 532703.6305 583190.2298 608327.1382 496984.358 466455.41 428121.3392 432672.2449 532133.4731 419424.7429 330490.5412 448389.596 291919.4105 683471.1709 548498.8115 375439.0805 284362.415 235642.6968 295334.6427 241105.4259 432645.9972 396239.0069 349229.9887 531197.5277 369756.759 333668.925 360083.4092 606036.6937 379670.9683 475335.6968 537776.9224 473568.9262 259872.7224 502419.391 464732.2644 387874.233 234765.2342 608215.664 380159.0071 615118.4282 503500.0984 644468.8694 535946.2503 457466.8066 465310.8888 531479.8178 519575.1828 322959.1072 526687.909 541005.7027 355533.4132 355025.0102 476016.1422 369168.3037 296829.7219 572692.4101 619367.1744 255505.1265 590380.129 398890.9183 312562.1258 640894.9509 665257.2146 166791.615 561529.6642 251619.425 286755.0568 252634.4754 220063.9143 254035.5014 297003.2112 535713.0988 543291.2953 594176.2456 496161.8495 457832.4013 544896.4142 528349.2807 497141.3099 482635.0426 421619.5508 532055.4626 516183.6985 435189.078 860466.372 696048.2866 497886.5853 613398.0595 348561.2008 466180.3403 498725.4571 518570.211 180597.7172 397941.6191 375490.9256 369332.5973 416535.8327 372570.4092 364480.1514 499967.4533 398984.7716 397091.8731 615468.4416 325915.159 429325.1315 425131.7437 520192.8064 377255.6632 397629.7607 560341.3635 277018.6454 201900.3991 365229.1163 536361.6709 163.9706_113.1 - - - - - 163.9706 113.1 4 164.0111_22.3 0 103542752.4 122602163.6 120197141.5 0 0 0 0 0 0 0 7653110.025 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 127512816.3 109914683.6 106541417.1 105043085.2 130960754.4 122490182.4 670879.4411 722794.3116 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 436822.0911 204228.1669 0 0 0 0 0 0 0 0 0 0 0 779707.5993 0 0 0 0 0 0 3325035.346 3455051.836 66050397.72 107394029.5 84466839.11 70259718.16 134397265.6 135606336.7 3650035.84 2896879.528 0 0 634936.8683 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296479.175 3225957.499 3031380.612 207503.5726 0 0 716646.569 0 0 2156060.481 772640.0202 0 0 1630851.12 0 1379918.033 0 0 0 0 0 6480656.974 6337734.793 69429515.66 76733512.62 36591253.35 94979404.09 138764642.8 93671284.47 3435224.734 3238122.158 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1980036.355 1713129.384 0 0 1500310.524 0 0 0 0 0 0 0 0 0 0 0 0 0 5919643.587 7571490.575 57665778.51 130552144.9 18013680.55 0 164.0111_22.3 C14713 24-Dinitroaniline;1-Amino-24-dinitrobenzene M-H2O-H Unique NA 164.0111 22.3 4 164.0272_19.9 0 0 0 0 282827.8987 230204.5012 0 0 0 52769.78512 135937.9049 742939.4289 706611.9016 0 0 84359.36626 0 0 0 0 1178353.945 265035.408 689607.2183 555995.0879 146245.5851 307596.8614 754113.9107 22529.7244 82337.96784 0 0 0 932827.4794 73810.0064 0 402515.2669 104179.2334 222289.7058 0 0 108240.6045 613481.5413 0 0 321339.0828 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1132539.582 0 0 0 0 0 0 0 0 244088.1499 51175.76992 0 0 1053611.15 0 0 0 0 0 0 0 422147.7397 82912.42286 0 0 0 437220.0832 87176.07565 0 0 261365.0485 0 46236.2322 0 0 0 0 0 0 0 0 0 0 0 0 602826.9 0 0 0 0 39203.30245 390631.8049 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1093570.937 0 0 0 0 0 0 0 0 0 0 0 0 0 335743.5382 128713.1879 0 0 0 0 0 0 0 0 0 0 251581.0687 209313.3932 207762.9914 184644.2098 0 0 0 0 0 147649.5181 423874.3043 653785.0149 0 0 171517.9081 202525.1477 0 0 156081.3857 157666.1319 0 299391.5763 242670.1041 0 160116.7797 147502.9911 0 0 0 0 0 164.0272_19.9 C06323;C06413 Isoquinoline;2-Benzazine;Benzocpyridine;Quinoline;Benzobpyridine M+Cl;M+Cl Multiple InChIKey=AWJUIBRHMBBTKR-UHFFFAOYSA-N;InChIKey=SMWDFEZZVXVKRB-UHFFFAOYSA-N 164.0272 19.9 4;4 164.0345_141.4 339170.7198 360032.2909 272740.0894 328858.2111 272648.0634 246862.515 209681.0886 267730.8701 208916.8604 223518.0135 152753.0206 151536.3316 193681.2593 195671.6151 463235.2452 108449.0229 269456.9462 257546.6668 239544.0937 218289.6427 455846.6247 136497.7604 185907.4276 116133.4833 202494.8071 50677.97385 192889.0104 210532.3285 234487.3867 144756.7929 68543.98285 154783.1953 222084.5326 88730.10719 362467.1437 223706.7846 235398.7974 150655.5962 246638.6442 217922.7188 245654.3797 253571.5595 172924.9871 0 183269.6458 0 106296.7369 57225.67797 98503.73319 141446.1669 331663.2157 202185.4079 278857.9215 168896.2602 156639.3037 174706.3259 150828.9296 192364.7316 135823.2938 137012.4453 171964.4313 194998.6897 298199.5193 352620.4681 389407.0656 261578.8355 337560.8641 203255.8293 247741.9975 358948.3204 83455.2966 232641.9944 251802.2589 154851.5674 204107.2938 209252.7793 179477.7345 256513.223 278579.4455 200370.8418 209992.6066 209257.4051 93599.16557 149104.1049 160153.0982 210151.119 96692.00787 232409.16 240682.3359 240158.3814 174469.1741 153035.1509 199980.4202 209079.1558 73924.81515 275413.5148 312990.2072 336908.8233 315591.5948 79986.369 343286.2271 183200.6468 50444.89531 192417.3553 260874.4968 224785.9609 190401.9968 238910.5885 394784.3815 292079.8395 206606.2706 280932.6016 283844.5627 201822.3618 145219.2411 172136.3361 238417.2099 96043.42802 256072.3288 278796.6564 139708.7686 222339.6093 97851.46861 319311.9056 204856.8115 170140.378 142637.0868 152162.2996 162769.3697 131162.3246 209727.4515 250219.8767 364655.9508 308827.7047 165480.4795 204433.4265 173421.7073 211759.928 244351.0675 131897.067 238062.2968 307544.9963 186785.5352 123889.8399 244938.0245 201201.5467 210129.943 233300.0138 120001.2836 292934.977 147911.718 227762.6013 239589.4959 224343.7913 311942.173 250013.6454 0 267684.0406 203140.6131 150996.6136 261447.5426 214302.3473 254116.6748 0 101516.6863 269415.7446 292829.0087 198943.6226 288819.7498 294526.4065 170017.5322 257904.8489 315518.4106 222304.4744 258758.3125 158927.0788 120187.681 172563.8195 204457.5925 130378.1667 196992.9302 445998.8624 100711.6326 251196.068 202140.9666 133105.3242 204969.5182 152049.2442 139533.7467 214289.7683 346180.2076 164.0345_141.4 C00971;C02803;C03757;C05653;C06052;C15769 4-Pyridoxolactone;4-Pyridoxic acid lactone;4-Nitroacetophenone;p-Nitroacetophenone;34-Dihydroxymandelonitrile;Formylanthranilate;N-Formylanthranilate;2-(Formylamino)-benzoic acid;5-Pyridoxolactone;HBOA;2-Hydroxy-14-benzoxazin-3-one M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=HHPDVQLBYQFYFA-UHFFFAOYSA-N;NA;NA;InChIKey=LLLPDUXGHXIXIW-UHFFFAOYSA-N;InChIKey=PPAXBSPBIWBREI-UHFFFAOYSA-N;InChIKey=VMQBFYRBJKDACN-UHFFFAOYSA-N 164.0345 141.4 3;3;3;3;3;3 164.0345_28.9 2521308.19 1078563.594 0 767147.2066 1787674.182 1568194.823 405382.9455 2304962.577 2419391.836 2455709.945 0 2068602.894 3816686.528 2839001.981 0 0 1697062.293 2910247.276 2436836.279 1990512.021 3703372.892 0 1474969.151 2279863.774 0 0 4651746.214 2612928.014 2218676.203 2140776.824 2563027.336 2989607.419 1084454.405 2014966.953 2170093.23 2634204.143 0 2404974.352 6293601.946 0 0 1665072.402 2103343.092 0 0 0 2189319.47 3008675.507 1838574.235 2689835.134 2269435.961 1759473.761 2110274.381 2287694.26 2659432.977 2268716.89 3037864.192 0 2045751.84 2900618.999 0 2018169.459 0 0 254352.8761 0 0 1555879.057 2994770.189 210132.3109 429857.1324 2068402.852 2185984.265 1695795.754 0 1132878.888 1645892.605 1813832.872 2690195.448 0 0 2658709.758 1467747.433 3556886.589 2313125.129 5728726.746 0 4807336.4 418357.1725 3206653.139 2605177.554 2456893.032 1749447.198 2878090.338 1600018.487 3706094.188 2049593.973 1525823.203 1680776.801 1850336.509 1024105.29 1276848.822 1748814.019 5995382.525 1128045.464 488068.8585 1601737.611 910156.8548 1265586.602 9781231.235 1778126.702 345702.8085 1022879.288 1485113.972 1947717.548 3822076.401 462223.4846 1688478.296 2387932.605 1154493.611 816378.1348 1352489.345 2472356.295 1382995.073 1469771.897 1600973.007 1208936.386 1546098.836 2167507.211 861589.299 1119716.876 881664.0069 4372319.367 475019.6847 1937160.61 1450351.557 4298482.845 2002463.301 1546803.435 643934.6847 1613998.543 1643546.471 1638081.055 1806942.529 1749485.888 2111128.691 2669130.322 1463532.896 1141482.839 872942.8704 7983515.894 0 0 2817016.3 2051159.515 2862201.583 0 899312.3866 726884.1192 0 2311318.546 1523316.214 2054866.358 0 0 1446967.573 1717672.272 1533472.345 1300749.157 2490412.788 0 2396373.868 0 1469910.014 1202991.633 6173396.684 1285469.521 1257429.948 2822732.843 1410043.478 2103645.152 0 868121.5862 2608917.729 1041453.132 1959222.957 1413677.618 1968379.405 2022496.966 2024245.43 2296495.093 164.0345_28.9 C00971;C02803;C03757;C05653;C06052;C15769 4-Pyridoxolactone;4-Pyridoxic acid lactone;4-Nitroacetophenone;p-Nitroacetophenone;34-Dihydroxymandelonitrile;Formylanthranilate;N-Formylanthranilate;2-(Formylamino)-benzoic acid;5-Pyridoxolactone;HBOA;2-Hydroxy-14-benzoxazin-3-one M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=HHPDVQLBYQFYFA-UHFFFAOYSA-N;NA;NA;InChIKey=LLLPDUXGHXIXIW-UHFFFAOYSA-N;InChIKey=PPAXBSPBIWBREI-UHFFFAOYSA-N;InChIKey=VMQBFYRBJKDACN-UHFFFAOYSA-N 164.0345 28.9 3;3;3;3;3;3 164.0709_25.6 48380671.97 78674673.43 42350004.17 43356655.24 6337409.8 6420606.827 6058072.105 5898362.705 8226006.154 19715866.02 14196466 18450447.96 31310504.98 23300605.24 15750192.76 21322173.26 26989069.42 6894639.398 7910370.274 13171474.36 21366947.84 5193990.166 22392917.83 14954951.47 5816962.854 5521155.028 20436606.06 17228411.27 22399734.12 9611756.001 13764777.32 33513561.58 22406452.5 22197773.3 14725382.44 47723654.46 31687640.14 23454039.39 8839186.84 9958355.466 4277781.76 15713197.25 13512931.06 7788749.346 5224192.236 6112933.863 50965022.68 48011679.23 73179582.43 66959306.09 45401690.1 46714856.48 8691570.388 9843540.138 16206437.36 14463273.38 19796351.09 27751445.5 8770373.418 39399669.33 10502901.86 12469905.36 7139658.369 8315372.888 9570018.353 8398821.647 10956922.33 21990440.72 15184147.11 16564688.98 12062216.18 8370380.236 9590681.031 9159251.533 16650732.99 12637588.84 8698248.784 13446058.75 12924304.18 28857006.63 16944728.76 11880157.67 11779452.89 76400798.18 14130959.25 54438970.62 13583132.91 18957276.96 8934415.721 15064053.73 10028739.6 36760216.83 9702722.346 9984248.151 48484354.11 46333450.67 63737016.26 56094902.47 40284776.5 40094756.28 6265355.621 6009349.83 19130783.81 6312444.92 50611272.9 7846591.928 8628671.666 5278108.117 9897914.261 12198171.07 86775559.27 6319706.011 11662091.29 15267425.32 15488888.45 26150850.04 13116550.73 18557191.91 25406199.34 9514667.688 6088342.484 6361521.727 28238222.27 25795483.03 35416266.88 42731680.54 9435551.031 8338397.968 40469460.19 32121658.21 6873982.741 14767965.1 26988429.56 13746971.82 27500725.34 12912684.36 22767254.52 19368965.61 9250855.697 6561063.729 6601712.118 6142832.299 42982341.93 39621141.21 57662642.93 66508406.87 47487446.56 48259221.36 7507227.402 6519338.029 6484305.346 11104183.67 10879274.53 12998607.1 11446106.98 11847495.9 7047517.457 15628979.53 24652942.43 51012857.24 6946427.362 12198810.35 9752814.159 7951903.129 13820477.38 14530586.89 21533756.52 7456203.865 7384807.333 23258822.44 16861703.18 16313231.31 19033350.53 13176258.66 17053819.6 45100193.43 9809893.863 16473681.34 9444499.422 27733944.17 15700653.17 49030778.95 12805610.82 7633772.81 11206761.56 7680372.899 7566155.66 47966203.84 48343900.98 68517632.4 51310826.61 164.0709_25.6 C02057;C02057;C02057;C02057;C02057;C02057;C02057;C02057;C02057;C02057 4-Hydroxy-1-(3-pyridinyl)-1-butanone;Metolcarb;Tsumacide;MTMC;5-(3-Pyridyl)-2-hydroxytetrahydrofuran;L-beta-Phenylalanine;(R)-3-Amino-3-phenylpropanoate;D-beta-Phenylalanine;(S)-3-Amino-3-phenylpropanoate;Phenylalanine;alpha-Amino-beta-phenylpropionic acid;L-Phenylalanine;(S)-alpha-Amino-beta-phenylpropionic acid;D-Phenylalanine;D-alpha-Amino-beta-phenylpropionic acid;Tricaine;3-Aminobenzoic acid;m-Aminobenzoate;Benzocaine;Ethyl aminobenzoate 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 164.0709 25.6 1;1;1;1;1;1;1;1;1;1 164.0789_52.1 0 240431.525 181274.6497 128025.4945 0 0 0 0 0 0 0 0 0 0 0 424112.8977 0 0 0 0 0 775970.9802 0 0 0 0 1459109.719 0 0 0 102393.5914 0 502860.7286 0 0 363573.4618 1426389.663 0 0 0 0 0 0 0 0 0 100321.3832 94764.3647 294998.5863 303096.9334 348810.9474 391746.6195 0 0 0 0 0 157309.3237 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1149091.009 0 0 0 176047.5124 0 0 0 390434.6247 0 0 572580.4762 0 0 0 0 0 0 0 319291.9838 273211.383 237786.6054 153359.0147 133745.5046 200690.8367 0 0 0 0 689154.1329 0 0 0 0 1734982.612 0 0 0 0 0 944560.5558 0 0 940363.3274 0 0 0 594396.8584 0 0 147865.719 0 0 272967.1101 0 0 0 617459.0143 0 0 0 0 0 0 0 0 0 113465.0504 93286.99009 60093.83181 245840.671 228935.805 230502.8986 0 0 0 0 181567.5031 0 0 0 0 0 0 212539.9304 0 0 0 0 0 0 0 0 0 264600.4428 0 0 189625.8951 0 0 0 0 239555.3764 0 215529.2523 0 399593.2479 0 0 0 0 0 232405.5988 241939.6822 236798.8335 224307.4364 164.0789_52.1 - - - - - 164.0789 52.1 4 164.7965_30.6 0 0 0 0 0 322294.5387 0 0 0 0 525708.869 0 0 800967.7701 274501.738 827898.6907 3633250.13 0 1162900.93 206872.7718 1102480.565 2017242.547 1634701.599 995382.211 1520078.954 1546119.181 1536282.495 0 540958.1928 1658147.29 1320456.743 1516097.642 2059494.839 568876.8793 0 1840953.831 696617.6711 0 796083.1136 0 611536.9822 1007384.447 0 674545.8328 783615.3189 219455.2376 0 0 0 0 0 0 738972.7757 653320.5219 537358.8575 662962.7527 2238216.5 0 0 822541.6208 490238.1997 1185172.583 0 828516.6898 989444.3254 1029295.894 895264.5115 1014778.689 1214450.688 956776.7045 1131423.98 1040462.154 1339510.312 885839.8467 921433.5894 841927.4001 827608.5646 853922.3311 477866.0831 969346.4793 930054.4683 1003004.524 886639.011 706262.1393 906319.8555 5520589.313 943976.2102 563200.6975 926721.2988 1123385.055 630314.5066 725737.5046 1180104.75 784080.4137 0 0 0 0 0 0 651675.6409 880576.2381 1588165.712 1224019.372 0 578371.7447 798060.4365 1491744.513 727053.6864 0 0 815311.3672 1868461.982 1249265.936 734550.7668 3255208.133 1127709.091 576588.5819 0 0 647835.5003 574743.5787 1044252.689 686973.7706 3626226.767 0 602236.006 0 0 0 0 0 0 659935.3427 738229.867 0 787997.2678 761718.4447 0 903457.6656 1113990.839 705051.1357 0 0 0 0 0 0 0 295519.3637 0 550554.9459 0 1469990.933 0 0 449580.5993 1613090.649 0 0 0 0 656643.0694 512637.8876 1167724.008 0 0 831843.8888 0 0 0 0 611334.3898 0 0 0 0 2398495.469 0 1317618.046 0 563323.2088 0 0 0 0 0 0 0 0 0 164.7965_30.6 - - - - - 164.7965 30.6 4 164.8353_29.9 61788974.07 6398549.745 9682100.241 7726171.617 43175535.88 55939214.33 58814871.39 81010723.86 54693301.37 68999483.67 92979245.54 75388027.77 89491346.02 96114688.97 62565768.5 105189774.9 81635658.73 70959216.63 106606181.5 70605087.69 120225490.9 90823519.86 127048766.4 86088728.77 122952738 113006965.6 98232570.72 134795598.8 81840699.68 109539547.8 100274021.6 100753561.2 110329478.9 72814066.9 48093217.41 143351041.6 121381177.5 65638300.9 90224627.09 61313186.72 84702310.49 107159028.6 72712581.24 74352393.75 69731937.29 63860782.11 6056744.162 5903948.604 5951246.023 0 10458068.66 7542264.659 84017422.86 82237912.27 54756173.96 76723768.45 48453268.77 57995412.11 28189635.69 99266611.99 70719786.56 76709252.92 59086945.43 71530260.08 114429737.1 89142128.6 98990486.31 115632994.8 125187104.6 115363180.6 109868151 105482089.8 127101170.5 93356323.53 112999348.2 91125869.69 89610258.98 97763559.68 60849570.42 96920376.77 102149353.8 102758807.5 103337410 85285991.44 100695855.2 68247227.27 111713291 66222740.52 102433811.6 113676664.7 68710900.82 91762044.85 102436088.2 90555227.92 36396377.44 0 0 17248145.47 0 0 78136593.18 79171433.5 82254173.59 68458913.1 69109340.92 72473821.36 93030060.95 106739693.3 133695725.2 47809036.77 103758304.3 113846441.5 59934897.05 94992714.11 74094418.02 92029871.18 82633144.17 114932749.9 65190405.84 70166682.83 96141617.92 94770800.66 95265272.8 75640822.79 84593648.71 105146316 92055187.01 71421786.56 74370422.22 90958960.47 99516958.07 90416287.64 79834572.01 95844474.73 113333581.8 61115563.83 99249199.02 112264894.4 67543341.64 87378448.15 81704224.37 104836033.5 9496724.693 0 0 14166647.41 7976267.392 9820840.255 78119284.54 77111567.89 61788599.69 87710973.75 88212352.46 77193218.52 78254098.38 84571276.33 112849392.2 119426997.9 73208635.8 90215041.19 42616401.05 94084693.08 98108202.1 98935711.24 72919165.95 113744452.1 89848797.8 99676268.83 81583814.6 109325466.1 111361272.5 58248223.2 101072487.4 72798087.47 66505653.82 92137781.55 119111052 84241152 65018030.85 124910602 43800156.07 128235987.9 85422080.47 64498007.62 67914196.67 88584713.19 85474653.86 17987451.91 7858166.113 10932593.88 48785931.42 164.8353_29.9 - - - - - 164.8353 29.9 4 164.8386_27.7 0 0 0 0 0 0 1743155.314 2157101.956 0 0 0 0 0 825908.7451 851907.0431 0 0 3767367.94 0 0 0 1261435.815 0 0 0 0 1376688.507 0 1223374.874 2273302.773 2476772.395 4425027.743 4367105.754 1788443.772 2389304.256 0 0 2105378.798 4638798.8 3130328.434 1989224.716 1702989.365 2096020.196 2039858.512 976855.5517 0 0 0 0 0 196286.7299 0 3795053.706 3886458.201 3138108.281 3881491.03 2989826.018 3618931.86 2326598.926 2388799.848 3449877.428 4187047.063 2540929.378 4623888.214 2346376.616 2473502.443 2530198.223 1409141.545 2254512.386 2516649.632 3040020.638 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1400816.601 1232923.068 1117915.966 1106782.282 1318019.604 1158079.369 1273802.822 1267855.519 1281401.023 1214489.398 1157398.677 1288443.123 674051.6161 727636.9934 532219.4568 761064.7894 678084.5262 497402.9981 0 1131044.87 1282967.354 1184663.419 1247093.694 1122312.932 979491.7165 1242520.73 1394543.575 1263969.956 1355216.732 1276623.514 1270515.021 1330551.175 695237.2832 429134.2022 661620.248 1020599.22 1238521.832 1218903.698 1355366.521 979034.0688 1084574.558 898738.4715 970305.6428 1426253.242 973426.8806 1405223.025 887513.5571 856823.5605 968140.8487 704400.2737 885556.0091 1154476.735 1226818.696 1357272.885 1384735.261 0 1329852.661 720045.1015 591240.3513 536299.5417 832067.93 164.8947_135.4 - - - - - 164.8947 135.4 4 164.8947_28.2 483381.1061 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1881716.324 1219012.175 3891647.819 2773113.834 1302117.511 2347305.433 1566857.84 1347502.314 1273373.454 1377133.656 1349684.393 1313315.25 1982121.558 1365380.384 2263317.165 1177277.521 955865.3031 933387.9749 1809382.063 832136.38 465461.7946 904124.0854 663936.933 512352.9806 662397.4616 801226.7885 885397.9128 1103471.707 1042523.266 923525.9536 4336898.142 838435.326 1091445.022 968061.7831 728067.0647 658554.0074 343968.9363 862079.4481 1210031.344 630448.2044 653265.1218 660760.467 652660.8271 528789.1023 651626.3858 826446.9532 1499201.204 451061.4671 1236297.775 1531377.171 1548705.804 1033211.038 1537461.056 2182180.682 622904.1113 1812025.197 910958.287 953560.131 793212.5921 1002126.819 1614976.56 928277.7625 876793.6666 1155738.498 1092233.144 1215504.149 1092788.056 1077876.861 5344828.253 1197684.703 519567.8098 891651.751 983400.8345 1018949.987 787657.9797 844189.3923 1057575.879 948855.2846 1092350.353 1436534.866 1506975.702 1211114.302 1054896.552 984571.0941 1094678.052 1183447.461 859417.418 1030024.416 1094771.453 1101514.639 1119542.863 1067218.159 1137902.57 970676.3219 1263250.373 839678.6735 1467441.302 2874025.714 1132955.029 953552.7127 1078692.813 995302.9823 1012888.759 1004527.446 1038650.083 837025.3644 702246.1118 1176009.408 1227729.079 1069154.987 1030472.659 1007824.31 813740.9106 901018.6767 673942.2435 977323.1583 1054124.89 1153997.165 1035086.767 966192.255 864252.1695 1203256.854 6176421.383 1079319.536 984641.1831 892484.7339 1115472.455 881368.8419 963206.8761 1201967.756 1175589.091 1599861.899 856836.571 1108931.267 1050730.453 1169378.152 661143.2058 974788.1195 1030380.715 2049046.014 1263842.593 906368.3404 164.8947_28.2 - - - - - 164.8947 28.2 4 164.9087_24.7 5817666.245 1974580.01 2965883.43 2716538.15 5462571.763 6198257.108 4951352.64 5144152.427 5028678.156 5665017.832 6203108.243 4883030.107 4904187.047 5575280.636 5085519.755 5790699.141 4726700.558 4850815.038 5956853.617 4926941.985 6387881.681 6195572.807 4616897.343 5373037.167 5076377.087 5760794.342 4555005.184 5762022.061 5809999.783 5245675.898 4717563.084 5645339.407 5267452.469 5211792.701 6273775.678 4896496.632 5219432.611 5247076.49 4590273.1 5530605.692 5175903.711 5620924.423 6219716.793 5420296.556 5006184.405 5852948.014 3234231.803 3139354.869 2186431.087 1996133.625 3542142.132 3191853.042 4561377.755 5103906.06 5601767.523 5362238.979 5667051.858 5202411.86 6576599.505 4828439.486 5220762.681 5696291.272 5963298.092 5312685.54 5581281.081 4606247.397 5384425.791 4899223.576 5050706.984 5739242.003 4580276.209 6409672.197 5046200.728 4616855.951 5587888.548 6052179.32 5542955.211 4613973.558 4960188.714 4711205.087 5224909.827 6058080.649 5237160.181 5574462.029 5166417.822 5465453.468 5040505.494 5512916.678 5558228.526 6430142.532 5394278.421 5691360.381 5733924.182 5768881.525 2940044.493 3069830.517 1765310.831 1789283.615 2907234.475 3126247.065 4704403.308 4807126.415 5553651.623 5320202.928 5178577.667 5418627.187 5460158.169 5725516.463 6309070.516 5121348.071 4451661.35 4866501.578 5804530.326 5079186.185 4465321.712 4835792.064 5251877.268 5846654.337 5336249.786 5635472.468 5031177.824 4663533.04 5202320.929 5400549.09 4903320.94 5332254.993 5341855.332 6057855.494 5538966.523 5266426.999 6372081.709 4615346.876 5148609.177 4903583.262 6181941.329 5503066.338 5993252.486 5439536.113 6276910.168 6349432.974 5363790.749 5521894.927 2823102.885 3084452.71 2063068.465 2328650.163 2889530.492 3485488.9 4754313.024 4294338.31 5460431.94 4847729.97 4913801.842 4985596.156 5673736.993 5358359.138 5435279.288 5079081.128 4364101.24 5466683.661 6465549.569 7213459.537 5873141.312 5222046.078 5387406.578 5359233.747 4678234.512 4600619.881 4206562.246 5621319.785 4954790.127 4606758.805 3762413.101 5462852.039 5983254.618 6494370.027 5872811.251 4789108.937 6482885.227 5374186.789 5363848.005 5561066.148 5467358.706 6269211.589 6018835.945 5252525.864 5591900.637 3263269.427 3194909.689 2422323.592 5415036.942 164.9087_24.7 - - - - - 164.9087 24.7 4 164.9265_29.3 2387442.482 12738260.09 17782338.15 16857525.68 4231101.502 3872538.704 2137182.377 3421227.527 2246603.99 2255417.504 2381688.327 1832492.882 2683701.506 2870425.118 2246143.223 4667717.134 2724553.684 1614950.712 1972880.579 1840630.351 2625160.706 1426605.765 2736127.691 1470397.346 3448896.976 3308549.166 1679852.2 2472844.995 1950332.354 2227101.633 2034115.879 1927662.118 1784418.021 1945312.904 2094303.237 2047542.631 2429936.525 1885820.069 1621767.181 1552360.683 1412004.954 1930000.559 1637056.649 1823349.117 3601623.3 3234855.868 14732091.13 16593174.22 13982031.73 14528567.08 17653470.9 18139369.4 3539495.808 3502326.96 2453948.964 2253112.149 2611844.533 2269711.14 2398744.719 2031756.681 2037733.897 2225387.369 1572076.942 2442474.449 2054215.084 2644077.995 2666203.736 1776340.115 2310978.699 2442173.246 2471644.671 2252976.273 2688447.95 2854435.853 1796404.285 2403803.934 1851452.575 1863986.992 2991346.238 1839843.856 1975336.242 2313405.061 2664713.113 2487840.719 1841486.085 3857017.527 1586574.202 2583017.014 1971499.913 1991642.062 2207708.731 2111488.598 2309225.36 2360780.358 16631488.38 15172299.57 12317583.68 11489884.62 17850637.61 16703191.11 1957310.183 1641192.443 1642317.884 2067831.884 3350476.752 2157879.431 1596184.741 3893947.405 1945755.372 2167008.095 1307632.085 1665003.504 1491087.048 1948041.078 1863274.035 3440597.007 2004449.373 986601.5882 1161059.144 767538.9028 1447476.103 1527311.639 2532028 2833637.842 6203568.722 1277504.623 1451140.197 3025666.977 3413667.543 5708262.822 2258247.286 3100368.954 7140108.446 4690281.484 4612839.568 1703233.684 2225565.865 2513261.717 2202615.817 2393415.041 872330.8405 821447.9607 17031922.9 15875103.97 11572146.69 13688303.32 15500817.98 15433299.61 2779197.901 2789180.223 2306063.342 2579757.871 2213100.162 2204397.765 2142911.027 2215594.973 2173677.845 1981218.697 1920194.088 1945303.765 1722569.025 1616959.265 1450507.694 1848813.345 1608647.11 1665894.93 1941989.789 2387465.774 2378351.911 1797803.921 3518333.059 1728643.45 2425095.716 1572743.818 1654177.4 6550991.765 1817256.459 1996295.389 4233423.831 2875602.742 1838341.851 3279199.596 1693380.976 1456904.582 1414700.25 2421698.899 2191255.51 17309333.34 16067510.67 13734397.06 2925403.443 164.9265_29.3 C18586 Calcium formate;Formic acid calcium salt M+Cl Unique NA 164.9265 29.3 4 164.9467_31.2 15713213.9 7374438.262 6003438.501 5912261.765 11190158.4 12067372.7 2556385.145 4323128.054 13975725.16 4456678.723 6465862.138 3087571.541 8218262.505 4122881.613 5286218.56 6672765.901 5527231.307 3187096.746 8828955.466 1006726.452 8614480.3 9162262.919 3632690.794 5157603.497 13339108.73 12552038.09 5889774.095 7834112.01 3505722.935 4297833.724 4082868.627 4383941.932 8773203.021 7177836.685 5636386.442 13907634.38 1798384.431 3118941.009 2247425.461 5567694.92 4843045.778 7034096.555 8636736.788 7016313.035 13119391.99 12948325.48 5676433.001 5775952.201 6764629.904 8449255.445 7545118.041 7955887.033 4318890.366 4791898.253 8558241.711 3882113.689 4765720.828 5475229.902 5229154.39 5452634.651 2510504.785 4738199.812 12878493.97 10797135.72 5340133.997 3167698.689 3358791.137 5161528.456 13946565.44 5059698.824 4532187.884 6470809.737 4642037.178 4783502.739 9453756.547 17147682.07 6720538.516 3528342.045 2954128.374 8413323.485 3461605.593 2612037.373 7460563.304 7404632.893 6665152.044 7761419.625 5567136.913 6843777.425 4261616.364 4256530.779 2428969.546 10133487.84 14368664.02 14220857.46 6824390.699 6459896.782 7460291.61 5694537.606 5358325.154 5679708.344 3809761.728 3786458.467 5592153.482 9409097.039 7848549.25 4261921.128 5137960.069 4525150.646 5930769.508 14348462.85 13167375.73 2855368.72 9070732.34 6204516.206 4360156.612 5119403.259 4693646.825 7151687.11 5149061.783 4935205.286 3906799.06 3788250.32 4789102.849 3973493.752 9993956.015 17990788.91 4513135.618 14000925.49 14678721.53 12667762.57 5601436.471 5236820.236 8672085.117 2527897.086 12369614.04 3594247.103 4773190.508 3997970.823 4986126.736 3853772.151 9505562.166 9348669.408 5488786.178 5054325.282 5639040.733 5609307.342 5418657.043 5345678.37 2683949.305 2950996.423 5338760.678 2112897.765 6039449.332 2480137.562 5607851.367 6784545.215 4489040.258 4561774.401 5118494.905 8635558.362 6010869.979 11808103.2 5271230.87 9470842.948 7821531.073 10123126.54 3900934.897 2885842.049 2974780.748 6273535.331 11178858.48 6760509.439 3717739.466 11670834.91 6981865.051 5544635.436 9225646.985 5672440.883 4203962.848 6942259.441 7252662.177 5849133.862 6162820.615 18285847.08 7820042.472 9631726.176 10062676.24 6155561.833 5840749.978 5207761.182 20121185.92 164.9467_31.2 - - - - - 164.9467 31.2 4 164.9563_119.9 5082695.231 23514613.95 9606057.852 9428365.918 5616972.549 3504115.805 2234059.889 1227369.354 1324028.147 1026854.483 588659.3017 85686.04132 742560.0784 996803.1064 1124109.487 694725.8196 487925.7155 952270.7495 1166541.006 1056766.926 1068492.418 1062770.88 1008332.59 874787.3636 1442525.514 1413513.528 882853.7271 958726.2961 886381.1978 868448.9218 660828.1742 849187.5627 574800.6825 664407.262 570028.9443 625146.8969 573331.5283 403440.3695 830566.3009 835235.0322 887006.7423 871646.4525 622835.9522 600115.3388 1124258.199 1057100.049 7282339.17 8545100.933 13109586.45 21944766.19 10638633.8 10661777.2 4602989.656 4302041.787 2022104.009 1220240.188 2177673.538 792061.0135 1936007.825 1488794.919 822644.5042 1741574.201 1342093.309 3405744.507 2194750.316 1297118.889 1045935.165 1451909.721 1305372.78 666372.6015 186558.766 596730.9618 924669.7412 700452.5041 985952.7355 567207.6142 504325.2461 662321.3127 465333.1176 995576.2638 537187.0144 986982.9215 810580.3187 780946.301 1024871.211 930538.3093 482363.3376 564210.1718 868518.7864 906280.5687 1025004.969 759529.729 821217.6232 1138867.9 5363538.993 6748968.722 15384604.56 20218626.9 10440700.4 10559713.48 4844527.709 2169786.404 2217112.073 567586.6508 1807950.441 1724585.265 940908.7136 1757632.984 1673967.15 1275892.747 1409348.134 1323657.125 1419848.581 875164.0431 283065.1421 935388.1496 1377594.995 653906.0327 1167835.612 1262843.23 501003.899 641094.035 917654.8975 1225580.801 1178402.203 1091223.694 668856.203 1114751.609 1286128.615 1130864.821 1135164.717 1045002.938 1163920.306 625438.3229 1263172.45 807338.8261 1176892.905 1147868.979 1461348.269 830712.905 1552085.305 1610204.311 5587251.768 6873270.577 17402759.94 19360642.51 9080062.987 8998161.362 5422547.539 1041388.698 2355318.074 639461.5357 1443758.578 1032004.963 1029583.59 1221202.233 607601.1088 1197086.793 756507.3341 971652.1319 0 736863.0488 1186160.226 1098500.674 650103.1601 975203.3634 602016.9071 0 1028941.713 1106818.781 925762.0126 956651.0022 637438.4804 652506.8585 1008012.38 1188475.122 966138.1962 894428.1491 1781702.79 0 983116.0401 918963.8915 692223.9218 1451749.065 996719.6107 1090908.505 1081376.91 6187607.309 7368481.463 18727999.1 4541064.017 164.9563_119.9 - - - - - 164.9563 119.9 4 164.9641_144.7 810831.9895 1155273.751 956874.2547 926874.5028 1088226.973 1385488.144 1390895.085 1554384.736 1148764.38 1166459.708 1197892.266 808666.262 1218001.584 1154944.979 1542455.273 1180117.712 1137694.536 1569208.037 1310033.775 1321447.467 1341671.295 1592538.683 1617171.587 1268893.293 1600109.748 1330866.714 1182488.08 1294738.967 923269.2338 871718.6973 1586990.61 1545419.676 1243792.088 450374.3649 1490114.079 1173969.189 1247345.716 1664414.084 1108163.405 1356472.143 1861062.908 1359813.753 1592132.929 1425226.934 821375.1562 1171402.519 953981.0584 1151343.559 1147182.424 870762.605 602940.4799 772122.4401 978157.6432 1101586.728 1030956.768 1010871.379 1512623.797 1554129.366 1520290.279 1519056.357 1661019.285 1501367.201 1311587.419 801784.6749 1952894.212 1714415.543 1148926.569 1434651.909 1560927.483 1618378.74 1341991.546 1553913.766 1677631.985 1683179.048 1150106.59 1448591.947 1418758.388 1447890.864 1030814.703 863101.8983 1132683.468 1400118.284 1549768.099 1590145.621 1456787.802 1480513.74 1527998.34 1418211.304 1635249.004 1466549.255 1463028.248 1347889.728 1259095.138 1520273.724 879455.8786 917048.3192 694185.9723 747635.3378 1044243.754 671530.874 1198321.012 334549.0668 1335021.316 1196739.972 1060046.913 1569508.924 1578614.634 1354673.91 1621582.14 1340136.781 1519577.468 1444066.485 1096273.184 1077306.054 1253155.615 1379902.515 1214677.331 1457722.529 1502909.919 1164083.092 1662707.463 1704359.483 1695621.707 1600070.351 1565840.306 1195102.86 1574553.196 1593114.592 302780.8327 1475319.991 972949.1941 939076.0563 1553907.372 990077.6048 1578890.268 1632033.262 1169108.463 1241374.202 1592839.902 1294869.063 1567891.343 1605863.719 808855.8447 974862.5712 1105397.479 873055.9122 712896.5895 792895.5556 1001233.314 1489817.17 652170.6211 1141928.698 1720086.158 1236459.941 1699710.705 1603404.167 1241378.613 935388.3155 1660388.282 1789672.685 1058259.968 1553324.443 1681993.16 1440658.702 1637102.931 1600501.739 1320513.8 1690866.058 1370235.998 1356708.757 1072216.825 1400921.6 1464476.609 1551382.888 1607576.612 1186136.021 1190048.682 1154416.156 528924.556 984538.9898 1025733.476 1508409.535 1354494.754 1269368.964 1499585.671 1147943.006 1639119.175 1260042.095 1012343.596 748220.9475 1208986.884 164.9641_144.7 - - - - - 164.9641 144.7 4 164.9715_157.7 946093.9957 247965.8193 335445.0644 332401.6667 216941.7733 459761.2794 368220.9548 481685.9428 491421.4543 460362.8632 483861.3544 493318.9486 394291.0377 510300.2303 333540.7234 448886.7111 487950.7547 358685.5561 356831.01 494302.0852 517157.6007 473342.5079 446506.207 560161.6602 249612.1609 489413.1666 503969.4401 303345.7613 483425.9608 407673.3981 529902.2761 376216.4483 426059.2052 391137.1577 211590.074 345854.3623 471862.979 386939.4536 446296.4463 422415.7798 630021.6274 456573.7879 522507.1215 319608.7526 343703.2256 774998.9619 293779.2409 280386.6103 323122.4002 302105.1238 248928.0353 184153.623 359490.1578 312825.1483 363201.251 380272.7844 372156.2665 801701.1075 430182.6344 466972.4262 712926.8309 487405.521 807832.7395 883969.4567 577110.8833 386229.0195 465511.8378 568119.9052 531106.451 467804.93 469510.9477 300300.3665 342588.9738 390734.1302 370925.0189 581651.9567 418519.0635 420471.7723 473162.4186 447900.8646 630366.5218 425118.8408 530036.0889 339706.5988 340456.1362 420951.5898 437452.1373 335440.9237 542217.0173 438054.0385 322587.1152 408961.2004 408013.8685 349265.4083 267370.2505 287532.9946 291156.0739 288211.66 313537.1803 293622.3055 414996.9415 327701.2853 651227.9392 370640.5212 292492.8144 478394.1289 445910.1345 454272.393 486585.7448 407469.5159 453561.189 433323.6024 460613.2532 486559.4326 512755.1912 316036.0682 524176.2463 494105.2381 480078.4985 506302.891 382985.5999 644395.6594 543655.8085 416320.0984 389976.9139 370750.8004 554047.5912 725825.4298 664771.3851 510794.9302 363835.3275 330587.5046 577985.5283 742366.5351 130575.0966 375811.2611 576715.9633 400501.8055 559475.6492 457501.4452 449365.1623 262725.1707 119980.555 332042.4161 137181.0138 207675.0291 303566.7397 277122.1122 302640.9191 523911.3559 540108.1944 612923.6777 463206.8502 436586.9997 470921.3519 399709.1514 453729.4069 383858.7425 502805.5933 535130.6539 487375.5859 436349.0176 603543.3016 529055.2495 715525.7461 332470.3478 405522.1395 392095.7336 302073.5779 416755.1608 328482.2235 418006.9934 414756.5801 605996.09 471593.124 323776.1366 413259.4018 478911.3236 513400.9833 423399.9147 630225.0743 487668.4612 517473.4556 438626.0809 489119.4489 322669.9049 535237.4278 303415.1139 251294.3637 267799.1396 682315.7002 164.9715_157.7 - - - - - 164.9715 157.7 4 164.9741_38.2 0 0 0 0 1645499.698 1612808.602 906294.1259 1290430.898 2019818.835 1091134.467 1004826.762 1356855.725 1169408.394 1366123.266 1103967.847 1983854.748 868946.6402 717052.7668 886363.8671 1036931.894 1334367.998 2815138.79 712541.7302 1367347.124 1714013.543 2093772.853 1131431.58 1186431.32 1247331.118 1071042.526 583142.0076 1148774.926 1558914.403 778127.8982 1693922.137 1190795.398 1074022.937 1547290.426 815748.1555 501538.0725 949290.8471 967003.5989 1479192.832 873682.2649 1435810.644 1955522.911 0 0 0 0 0 0 625120.4159 932028.501 1210848.712 747962.906 1411456.54 1675849.717 1457404.17 1622863.885 981892.8893 1994656.042 1316565.764 1384947.883 1226163.539 1491333.535 827673.4399 980544.2778 1386112.325 1160279.913 1025149.986 1792942.014 592597.1171 661495.5412 843248.3875 1412742.187 1638370.359 640433.2756 908784.9242 1923474.777 808668.5251 826210.3125 546344.1112 1614194.127 838631.5477 1068427.547 2124888.151 2506363.787 1269140.053 1589640.111 947539.3039 1271165.528 1149768.85 1627746.354 0 0 0 0 0 0 799902.6451 713740.1975 1569837.797 1099585.615 2126649.589 1696335.408 1514601.764 1680551.13 380878.7597 1674437.113 431292.4839 945589.6089 1841552.997 2276955.387 1171751.861 1152614.812 746757.7079 1237651.233 1686319.611 721096.9934 948782.7728 750389.2021 1946234.648 705738.8975 1351732.184 1776812.721 1438156.145 1115328.051 1867204.939 355180.5897 2118923.3 1308778.511 1574326.718 790187.8413 1385339.196 1236145.927 661611.9572 1301447.361 811882.9992 1732017.656 1126363.245 826526.4041 0 0 0 0 0 0 503692.6455 673093.1426 1483996.792 679017.8082 673644.7642 719464.8575 1060400.947 2022336.563 897226.674 1104531.455 833881.8667 1753810.756 1254510.893 1993946.776 1419868.246 1631885.607 1319138.396 710823.826 1106223.381 701460.693 771811.9529 2119846.019 1869494.077 1520192.376 1036190.454 1080457.113 1303718.739 1727772.188 986637.3575 891009.8128 1452440.253 1450848.391 2277128.786 1758310.725 1095237.373 1212228.746 1838345.401 1017972.507 1083097.406 0 0 0 0 164.9741_38.2 - - - - - 164.9741 38.2 4 164.9773_150.7 446918.6627 302983.9458 262824.7663 227995.8619 189601.4415 376850.9854 359329.2474 433825.8291 345672.0651 378512.0017 168846.6741 136024.5949 409600.5014 187118.137 150544.3152 181153.2177 283772.2796 409244.4884 379704.1919 418979.2911 378287.7928 344000.2777 305318.1556 431384.1918 422836.1937 309151.5318 340014.4054 366673.7173 370525.8012 229335.4461 289203.4628 323621.0814 322496.6358 246374.7524 423155.6417 318339.2763 431061.9093 294777.2213 131518.5921 291151.3304 266601.736 149673.8406 295478.4763 99222.02895 139341.8089 238094.8978 164614.4839 210637.8163 144165.559 320885.4442 252499.0812 130089.5589 223070.4284 267443.885 276324.5706 302705.6094 433869.1021 444369.3898 181442.2146 337902.4586 218762.4916 279915.0871 352863.1967 146397.1201 252570.4059 275764.2164 240112.4824 347650.043 286698.902 266689.6641 244550.5489 180349.2013 373367.1549 268278.5359 307483.9858 198227.8031 338687.7893 245190.9537 365288.1136 393418.8841 210420.5352 266332.4714 356974.2318 118889.4923 388143.1317 361592.1276 432334.4826 382348.7574 387137.7567 341727.0567 301075.005 325853.5141 264302.9419 343503.3456 214061.3204 294466.8462 173986.1263 211014.0262 173305.3094 248748.0149 293738.5232 278225.5014 417972.5428 331461.1831 209960.6675 270631.7328 288795.2534 407089.9421 390590.0093 278286.9382 330011.535 366675.8254 365825.949 320449.6086 307413.2325 353839.8815 432576.2121 323629.5101 383097.5461 226794.5815 112091.1162 298276.1354 231718.2437 372387.7093 349148.895 328924.8435 380240.7327 324666.0935 299181.5664 302318.3314 403325.3013 290540.7571 406677.3131 334560.476 415250.5855 290837.484 378113.5363 266587.7939 119324.9782 234465.4729 366912.8583 332148.3172 232099.065 252486.7303 85833.61768 439285.1374 218430.8702 172362.2287 284002.0452 285439.5374 325219.8087 340905.8501 296064.518 342075.0923 312513.185 379137.7604 325954.644 264503.4609 282506.3395 315351.0181 315359.5015 251137.1821 286539.4501 325414.0486 308778.455 311127.6168 322303.5776 266306.323 194093.5479 230525.375 523567.1136 254870.4494 176171.7 0 0 0 243188.2656 237776.1688 324539.0915 0 0 226826.48 221834.4563 278070.1227 194725.8514 191693.3396 306000.8831 273847.4528 377669.9913 729067.5072 304519.5114 164.9773_150.7 - - - - - 164.9773 150.7 4 165.0009_20.6 1508665.248 0 0 0 1158194.353 1132429.915 0 0 220034.1214 0 165975.0214 1255787.553 818671.9282 134307.9455 0 164827.743 320770.2794 0 0 0 48600.03838 0 206186.3982 107141.1971 701847.2004 764611.3666 84523.73627 738698.2208 153329.7482 402155.4315 31017.81436 218785.9995 126759.6575 0 0 1406040.83 1522009.119 72995.41532 0 311114.1414 0 328800.132 66449.35174 14616.48326 857626.0487 958246.748 0 0 0 0 0 0 201124.7848 157964.1797 237327.2159 87083.3139 98432.5793 124233.0942 170357.6443 573164.7255 83969.08438 235303.9408 427009.1194 129717.9231 1579931.954 102215.8533 97283.18092 175822.4352 348278.9481 314912.4417 88477.62041 266680.5685 118732.6803 98429.79625 386518.5696 192530.7358 188518.1388 139407.3793 220658.4346 504770.7904 200070.5666 130782.1603 414649.0514 797444.3553 83247.71861 2576775.394 270560.6926 186294.4843 131622.0838 471646.9658 109409.473 465684.5661 554369.6963 571419.1984 0 0 0 0 0 0 198708.7235 193164.9095 336500.2152 230285.2561 464141.4736 159059.0897 245618.4904 172267.483 185342.0999 3390744.705 374767.9712 173945.6831 436526.9316 211416.0542 212306.9387 194866.6044 236158.237 266029.7184 205394.193 232035.1393 186301.7906 170542.5331 172074.7298 255005.1428 510492.3999 265117.4968 214986.5447 201300.1041 354489.0813 548696.3842 324970.0219 236924.2155 573881.3721 198790.9553 679937.6214 209486.8434 273809.614 212912.2895 185769.3217 238414.9366 349836.871 347033.0782 0 0 0 0 0 0 92227.17715 94352.31847 101604.3497 38191.37385 76598.67654 87734.47474 222556.6719 266812.3519 170961.6607 150361.7507 196395.5366 857148.182 209708.0625 307087.2249 2491641.587 227905.7799 371446.4315 427460.1927 190897.0807 58258.82606 61540.87251 212312.9929 257577.3124 89624.41114 31467.47147 460682.5258 279795.5188 938757.4323 400639.9786 75566.94948 238242.8915 349318.4111 477229.4799 448619.9769 165241.3473 255649.8587 420165.5937 338101.8063 322291.4909 0 0 0 1674736.328 165.0009_20.6 C18969 Chlorphoxim M-2H Unique NA 165.0009 20.6 4 165.0185_19.2 2880016.452 20276147.51 29703563.69 30410397.99 548545.7147 455789.8726 704191.1055 449986.1524 689383.5918 619289.5802 496935.638 478641.0784 479646.4077 524033.5071 454315.8657 498482.6443 518157.0519 491235.0692 473557.5665 472434.8034 390338.2022 425959.8142 789253.9703 699523.6376 415965.2384 734859.5995 630234.4712 656336.7972 425973.0387 604334.7451 412898.4683 530805.5278 436828.5319 416833.8259 426983.6578 994901.3342 395839.0805 476347.9438 719987.8146 649875.2885 454758.0942 645267.5955 489376.7573 470390.5545 1057975.762 784716.6317 25435666.9 28443682.72 21783582.82 18297139.27 31851231.9 32952684.89 794213.2748 636838.7731 947807.6574 537218.0586 627095.0169 364615.4726 567945.2519 665684.4788 612730.7097 669965.0635 559541.2987 3339517.148 1580127.166 517494.5397 975595.1632 449975.4747 809596.3867 898955.0057 384657.0716 379148.3038 842684.3762 1028719.28 873481.6055 888371.9121 449085.4341 759923.3657 699530.0972 481037.8923 588130.2059 1087998.174 548370.5594 459262.5379 632335.3134 825867.3506 406812.5172 490354.1371 742045.5867 565980.9614 608670.4466 1039610.97 790344.1515 1000678.988 24478287.16 28250137.4 14703012.99 21911349.06 29353453.99 30486373.19 736970.2585 813575.27 667142.5685 494454.7609 1113878.214 673138.0216 605312.4567 570212.3718 425356.212 744790.071 640858.8391 338748.1075 422174.1287 805685.0292 788039.7012 654839.0654 470226.2604 908234.4331 819643.0347 640214.8147 703854.9741 837485.1479 525973.166 954125.8817 724040.8089 627585.1566 614456.4738 349185.0696 880788.4468 757099.9766 498643.5561 1003120.135 879576.8523 762350.4705 960168.0361 663858.0439 963229.2236 689205.8663 611558.7404 1074585.191 852335.7487 875012.5646 26012245.06 26592206.77 19853209.67 19481132.32 29090601.59 30530481.76 633488.5928 989429.2429 454912.6325 918397.7089 862417.195 795490.5539 572976.227 445667.1145 328716.8466 487749.4929 1121907.318 875750.8698 580669.4778 528578.9508 411723.3937 583057.0252 958795.0729 0 466799.401 760276.7962 732278.1713 461788.8605 246097.5106 703583.099 708577.6642 687512.7023 631763.0696 623156.9442 653319.082 857318.6002 297136.3299 692601.9782 949418.3292 464979.3572 604005.2153 1630044.324 273128.8688 798458.5374 498282.164 24465723.98 27658272.81 19121386.31 96063.14545 165.0185_19.2 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 165.0185 19.2 2;2;2;2;2 165.0185_263.3 2354300.879 1394839.644 2710356.397 1193965.988 842619.9577 748132.2327 436138.4915 557898.0908 490563.508 563967.8992 626836.0503 350661.9076 664369.864 514308.2826 454564.0025 549245.7772 586872.9978 496561.9455 620542.2626 703052.1886 610704.6014 705513.9884 727775.7629 634436.22 535363.989 808406.3671 518409.6378 295043.6501 492597.0829 749740.5428 528415.0369 612310.6092 703829.0451 634754.922 526715.951 456437.7331 677452.1017 631501.4652 618582.3608 366891.0393 652262.1503 612331.6586 688444.8519 692266.3151 688734.6108 1039576.441 3387572.694 2415301.878 3558093.362 1867254.85 1953569.531 2556318.984 550565.3298 533608.885 640270.5187 659098.4474 587902.1897 532808.949 478600.6451 494808.2032 567005.9075 615524.285 584332.6433 3392062.801 1816175.7 600708.4933 921351.9068 646128.0043 812605.7986 786387.9269 795932.6899 736459.708 1085482.897 591493.2307 591126.6035 633114.5722 600488.6636 704362.3678 554984.3961 585126.2286 578947.3032 783430.2399 805767.1397 632683.9502 342530.6773 787952.1376 669431.6664 785644.6581 657948.2494 580740.3811 585143.0823 725971.1426 1038845.285 751663.6213 1585946.548 1748899.983 1413872.133 2930644.318 2337511.016 2547494.446 660026.2404 465689.8257 749273.8687 816337.1173 979546.7401 740826.2842 700857.8105 564154.0769 0 681991.0793 902355.3439 800997.244 436715.8247 629790.7409 779057.8029 736248.2134 450360.9294 735327.864 592918.2227 708871.4792 783316.8938 879275.1517 858799.531 722909.6049 956957.2861 681363.8815 667647.7489 1094028.428 768368.7501 832573.2335 752034.9167 763853.0978 796434.2397 0 752935.0339 363369.4054 631232.392 538600.392 687761.7731 1029345.044 848184.3042 732202.6366 3008445.693 3219076.984 2451088.928 2722564.303 2833739.762 2516985.518 611543.6847 542566.1577 621618.6451 1011602.331 855810.4901 642349.7214 694047.6814 804520.8709 728837.5544 648563.3955 383621.0444 623622.531 648309.1997 349230.656 559030.4792 585605.1857 572974.3851 640665.6147 620285.9125 686659.2495 972539.959 777577.5566 594758.6266 753098.17 474028.5664 835244.3298 739428.0869 498377.7436 778377.4834 553049.6982 1216082.474 415635.3486 803072.0508 529824.7748 504025.1021 550791.8558 534896.7222 1004467.616 1071780.664 1832957.178 1836285.179 2360885.865 3543417.46 165.0185_263.3 - - - - - 165.0185 263.3 4 165.0396_26 395732.4612 1851571.544 2404928.571 2126323.895 107085667.4 134087540.7 42415541.15 50306302.69 63246326.96 29712591.56 49531755.21 97448644.49 121665108.3 68959198.22 29059690.27 30064942.86 47864628.43 32255123.07 20580770.21 25438287.78 27962793.39 17027090.19 80287556.34 49996280.14 75193257.22 72705691.89 43561577.21 91636672.42 43538456.76 80935239.27 45483591.03 53548845.12 28575014.18 31788973.82 23519666.17 116434656.5 160868394.4 66758131.57 47019733.31 45566886.41 28302544.45 41650790.56 20360456.04 34040388.85 76728444.41 94309562.38 1227085.272 3211277.034 2726162.676 1689629.424 1478335.16 1404219.497 48610050.04 42898090.36 37127757.91 22219798.05 21554126.38 27594814.46 33543215.95 104904797.1 17149397.84 56582548.02 58339234.36 33064928.84 23097503.77 22548747.01 30278314.93 31515244.06 82795939.7 74409896.53 21996986.1 68233613.53 43143113.62 29446775.66 88515750.76 30177849.63 61270466.68 34579886.77 69446113.3 97908651.3 75926995.3 53539818.85 95020944.34 91550222.26 9512322.096 163074684.9 75424640.57 36716110.5 47029298.09 125870605.7 29595422.1 108101378.1 97048281 48601187.13 0 528870.1164 684119.7326 16301285.1 15949542.64 15495744.53 43294675.7 38176161.41 52139679.26 42987356.86 70244075.01 32759414.54 61637242.72 48076759.65 42053375.14 266912071.1 65004417.86 18769355.31 55493023.72 25861054.7 42011837.38 40537590.8 53307877.03 50106198.43 34642385.1 38632662.5 42987029.76 42694034.7 27092490.22 45575390.43 74373375.08 37448984.46 45360868.54 27319725.27 45198162.14 44306663.87 54141444.72 49169535.51 88292697.91 45043801.89 129463627.5 53450989.61 72853427.79 40589422.56 19188505.84 53802355.88 47771911.52 71241891.3 14911110.35 14649818.4 16032244.11 5571615.797 5791604.873 6026266.767 52443049.65 42765623.1 31119447.23 26496712.35 32346014.69 48486438.6 50622139.96 62122982.24 56784243.97 42956376.8 54136236.39 120919148.8 39781773.88 57201852.12 77205844.26 45511293.05 32008005.31 87821652.44 20807896.71 41687041.69 38557558.97 37628405.42 39322670.96 24850305.03 20534730.36 65406592.18 40868103.2 204842430.2 56632191.88 25414374.09 59470160.83 69001825.75 101672162.6 92180132.35 43799400.54 62196172.56 116125884.1 68575161.99 69311984.65 3616682.783 3447240.571 5320461.315 7428223.548 165.0396_26 C00502;C00545;C00878;C01685;C05411;C05412 D-Xylonate;L-Arabinonate;D-Arabinonate;D-Arabinonic acid;D-Ribonate;D-Ribonic acid;L-Xylonate;L-Xylonic acid;L-Lyxonate;L-Lyxonic acid 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 165.0396 26 2;2;2;2;2;2 165.04_211.6 7140822.654 4301836.579 7176941.641 4618877.347 10285032.44 8443864.892 7162727.128 2537066.314 2363471.314 2165293.101 3002006.775 16424142.56 3836964.148 3874789.732 9783474.008 2426213.323 13788601.65 2759345.418 3198492.83 6917342.324 2326429.332 3230697.141 3108530.518 16764774.4 6186308.258 5749445.008 2607396.098 4241221.29 2440621.932 5273054.021 5324809.778 3808044.467 2758225.272 2710768.496 2638312.824 5339511.89 12384823.55 2994101.061 3735159.231 4403085.311 4087105.82 3981531.451 3332910.519 3145718.28 2768853.322 3098441.715 7452006.125 9756315.626 10666890.01 1363744.28 2534498.993 4752202.051 3780107.732 4769923.948 5042551.3 8043838.833 5653839.178 6035503.064 4449140.262 19180061.03 2600244.933 5556091.705 4221779.247 4407093.286 2854359.366 3593289.119 12485850.85 4156779.024 3243735.043 3477580.993 5027564.91 4722708.142 5234484.83 7830009.017 4338574.689 6873234.986 4838056.548 3388389.794 5469760.601 3312647.339 5459531.673 4456685.331 4542252.142 4697139.446 5217657.704 5755497.817 4368487.667 4083140.526 4522823.158 3481635.777 3080858.229 5039902.778 1659996.751 5468542.807 12579362.77 14061807.13 11041373.31 7534642.956 3159561.994 7496059.056 3491509.96 7234802.85 3866051.486 3827875.145 4494678.94 15853709.09 4198372.132 7391327.71 3451578.199 6914170.994 2699392.343 2057547.153 8749434.265 2106786.371 1935242.009 3046576.252 3460024.668 4070788.781 2838266.958 3736539.752 7386835.476 9732559.723 2663597.335 3216951.449 4890010.305 1696652.423 2796504.762 4944386.303 3801110.473 2481772.725 1926060.213 4243132.495 7483462.933 6805363.574 5088281.115 5616734.915 4702634.188 4082487.604 4876802.603 6287318.55 2154496.644 3649505.952 14928273.62 19268125.28 16122317.13 4123226.88 6183028.216 3536360.613 3891305.918 5586306.488 3124626.31 7626267.227 8825877.949 2833474.254 3863162.192 2728108.025 3985148.611 4057662.408 8300710.862 6904465.937 2624464.795 2947565.586 3386912.06 2653176.244 2351959.48 10090453 3019247.758 7012470.112 7700303.082 2702529.908 2358254.276 1718133.42 3155181.857 19347987.79 11984629 6490419.211 8393686.028 2739030.079 3111443.006 10895801.33 3872101.365 8990264.418 2600748.458 3676884.462 3334365.853 2536809.997 2767976.494 8902073.78 9196272.094 12218984.02 7601678.005 165.04_211.6 C00896;C06162;C11022;C11023 Tos-Lys-CH2Cl;Sanguinarine;Butamifos;Cremart;O-Ethyl-O-(5-methyl-4-nitrophenyl)(1-methylpropyl)phosphoramidothioate M-2H;M-2H;M-2H;M-2H Multiple NA;InChIKey=INVGWHRKADIJHF-UHFFFAOYSA-N;NA;NA 165.04 211.6 4;4;4;4 165.04_283.4 2255680.506 1853722.343 3171071.81 3146639.458 3942414.176 3478298.095 18175399.96 1986886.996 1641047.046 2142179.145 1427597.063 20802054.87 1344494.312 1612128.517 11942766.02 2079635.831 17993972.19 2017684.238 1034398.182 2873284.508 1871893.097 1791903.108 2148455.537 10337791.79 3724114.159 3801696.78 1798882.038 1791826.548 1248005.957 1931146.912 2612106.026 1688685.229 1949206.589 1897994.206 2660527.979 1897929.065 4846694.368 1849176.735 2212027.614 3242925.122 3311263.924 2519885.846 1877667.305 2216631.356 858520.3824 1392653.624 2044846.032 2380767.913 2141861.485 0 601675.2635 1631788.454 1090114.689 1400329.601 1858009.854 3563225.397 1566804.06 3037689.137 1900009.437 21843299.77 878449.502 3170572.379 3435740.859 2929057.523 961934.264 3785001.924 18957724.23 3203375.182 3137439.931 5300848.047 2024230.235 2921021.646 2735173.612 3461177.193 4969861.537 2760662.308 3820237.803 2330047.58 2293755.524 4012697.808 3509185.684 3030567.225 4672136.597 4445408.826 4915313.966 4583810.97 4728857.216 4272757.363 3812577.39 5066025.491 3462561.232 4251864.082 1820935.333 4273673.114 1411830.337 1734615.552 1637470.988 785622.174 2770798.42 3461500.497 3332340.774 6685904.138 3277930.524 4492343.516 2759440.719 17248395.52 2375243.649 2305423.561 1575538.225 3456869.484 1316964.869 1972929.776 16262403.59 1669137.967 1099181.747 0 4056251.588 1817542.327 2769511.843 4066078.777 16024378.91 22282623.98 2200104.164 1038285.419 4897455.362 2191453.428 2066283.922 3429658.126 5174859.87 4851397.06 2617560.669 2804913.911 3059436.792 2172754.008 5159817.388 2799540.706 3662643.305 4589622.221 2294206.32 1885365.228 0 2579609.548 12139509 14092844.95 2911280.938 1347440.305 1879997.287 1745150.625 1689156.364 2654506.112 1259653.084 6198532.976 9628897.686 1498276.279 2598234.565 1426215.346 1785282.976 1519634.121 8371914.639 5357366.561 1196652.923 1517851.702 1869133.306 1584301.145 617424.9915 5490126.2 2211966.49 6268343.704 6594816.249 1750875.978 1696324.237 1548727.948 2091193.034 25221395.87 14395180.04 2726456.081 4641906.26 1516257.123 1324488.607 12932038.34 1604019.202 8722501.455 1680100.428 1857901.141 1639657.187 997334.3291 1378475.622 3591875.047 3969500.577 2374412.725 2065292.959 165.04_283.4 C00896;C06162;C11022;C11023 Tos-Lys-CH2Cl;Sanguinarine;Butamifos;Cremart;O-Ethyl-O-(5-methyl-4-nitrophenyl)(1-methylpropyl)phosphoramidothioate M-2H;M-2H;M-2H;M-2H Multiple NA;InChIKey=INVGWHRKADIJHF-UHFFFAOYSA-N;NA;NA 165.04 283.4 4;4;4;4 165.0492_187.7 358115.4125 0 493286.5686 462399.825 295885.2007 523668.8596 654735.2423 710812.3873 131538.712 275391.4683 611589.2223 441517.6502 212958.8484 259006.5156 294207.0599 265751.478 591784.9315 283323.3572 235487.4615 398365.3594 648432.0243 212801.3812 373722.7836 434126.0968 428016.5774 373509.2274 529750.5087 688452.0412 387607.7698 782321.669 543614.5922 561882.8807 543584.98 608954.4333 457439.259 326722.997 611879.0734 604732.4303 592222.4953 326190.3258 476455.5169 911024.9981 597273.2914 534531.6596 376407.3907 510996.9284 573493.3016 634613.5784 705808.6224 627002.2372 796780.2892 799650.7043 855078.2483 626226.8884 814448.7899 800193.0054 757873.7297 455762.3943 873748.0565 507758.6137 492561.4819 846618.8237 607225.0832 443413.5248 393380.3408 346703.4572 409463.2901 284167.5155 416329.7791 308617.1429 528917.8085 414372.0603 382760.2776 287425.7526 277153.9318 391813.6932 347793.9668 383520.2671 330124.2847 196206.9267 314692.0376 326363.9168 389417.6439 439381.1203 462829.7355 286519.8499 457701.5047 362534.1597 455363.0527 457023.0376 251222.4282 499467.846 344125.4594 324994.2817 200299.5869 332341.3392 442648.8093 530275.8128 532810.4307 449745.8829 582521.2662 538680.752 975788.6965 463876.1288 644666.8214 666369.9257 626602.7333 571421.1968 284952.1756 323296.1592 189672.0903 386511.4272 397995.6191 658777.8797 593155.6655 728208.8471 372133.2175 407008.291 317027.3247 516331.9087 360765.2586 584937.8061 580136.0907 655894.9316 522722.8801 491521.8772 541483.6284 534881.2235 654838.8716 484877.0381 488299.0859 470625.0242 728963.4393 339161.0446 577643.1691 254444.5119 452814.4348 670569.0743 272598.8189 183362.2975 301528.481 597852.5867 614736.6329 566910.8019 564715.1047 267717.3455 606715.075 493010.5717 199230.9724 647060.4986 394638.1307 493601.2939 562617.9479 158357.9395 581812.5786 518898.1616 503477.9417 671975.0164 433634.1431 395656.2833 384858.9905 427487.4934 372796.1029 463223.0132 496899.1866 389505.6265 221553.8595 276519.4066 654923.2145 646092.1015 475854.9175 124433.6561 490588.9113 641676.879 375955.4147 616644.1499 635553.2705 418782.2721 504047.9602 294968.0378 782363.9287 425427.8132 428132.6462 335955.6087 538064.7423 612274.3418 528928.7512 430553.9727 406636.5698 616076.4689 550007.0811 165.0492_187.7 C07665 Ethionamide M-H Unique InChIKey=AEOCXXJPGCBFJA-UHFFFAOYSA-N 165.0492 187.7 3 165.0549_170.1 330422.8051 548782.2723 556586.1335 745917.2719 476210.2244 532883.9968 759934.0022 353586.1316 772546.393 409425.9433 494797.3411 473618.5407 937871.3561 618864.3913 439395.5044 851066.1956 579946.2269 555658.3868 534616.2811 690251.5468 622996.4963 311263.4706 601291.1452 530979.7713 420954.8901 595417.5611 736626.6252 658790.9094 298084.6854 876722.2094 940148.5805 765886.3543 327739.1742 360498.7184 584417.3104 366748.9793 359894.6256 256237.6977 360743.9108 305259.6281 481864.9742 464508.7234 128521.5716 436151.9153 493398.8249 485861.3039 557006.0255 420755.6713 520898.6856 662524.8294 739702.1563 526213.1061 460656.2585 750394.3235 820862.8396 615525.4495 492757.1379 380276.6446 157819.1105 685733.2842 813247.4943 866617.6441 725962.7459 674679.0233 289596.5359 170415.6828 425128.49 611375.9981 548320.6528 534174.9433 555061.6425 346579.1723 618049.7046 368063.9437 383285.8583 736421.8599 1040932.96 605965.7192 432393.443 416796.7581 476208.738 309286.7655 309186.0033 520931.5428 532441.1838 625343.5861 492911.5316 582705.5832 306683.5259 349348.1819 295509.9755 482531.7272 433407.8905 519332.3496 571879.4999 606516.0107 518685.8464 688500.6763 330717.1795 696416.8891 133726.8457 596448.7447 509393.5541 515849.8557 589613.6098 597337.9506 202036.2772 293546.6175 482248.7452 759255.5118 768627.4267 508556.2624 892773.2033 420870.7354 700041.061 378466.6614 375076.805 511778.0993 418950.6118 419461.3352 874780.7263 296143.3794 322183.2579 602446.9386 461566.5517 334711.7662 410001.7274 861633.8077 604234.8213 294259.7361 778217.5215 405343.1301 490418.9167 732013.1883 496840.1411 600482.6178 262359.8677 782082.6734 592883.8532 618627.3297 586217.7902 603818.1047 395990.8585 793811.0718 780206.0455 523659.4593 297503.6441 486836.8588 639781.4365 674900.341 390445.9592 348993.2075 492470.4381 548321.319 509923.2964 400122.881 814701.7071 594381.0963 342246.7154 426914.4512 752721.856 530759.6988 426553.4771 210267.8981 605534.0729 385635.5018 233647.74 710870.1902 510957.4381 367119.2336 292237.5429 618607.9082 520547.6394 321903.5357 807664.34 716426.0824 838399.5241 452812.0777 588517.7077 446121.2312 927167.6933 505998.1106 390015.2475 691539.8334 768956.2916 716428.2504 661701.1223 416123.1712 266090.5949 486076.9705 694151.2039 165.0549_170.1 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 165.0549 170.1 3;3;3;3;3;3;3;3;3;3;3;3 165.0742_28 3313029.217 6851676.997 2936530.429 3178960.475 2787488.55 5327971.481 3127648.066 0 1399030.13 2785161.82 3919985.441 4760002.614 2036214.965 1774153.722 2351450.763 3252563.746 2438769.51 1200405.86 1774654.947 1939016.381 4250962.868 3751878.779 3614468.645 4098227.628 1521374.019 0 2437433.968 4288603.579 3772480.386 2481127.761 2900092.658 1752054.468 3653474.083 3532356.608 4531822.261 3297473.802 1921021.46 3174392.668 2776800.09 3459017.274 0 2855187.678 2324548.634 1485261.727 3027158.528 1576855.159 3344522.945 3153357.407 6151250.285 6421424.327 3654180.734 3915761.157 4719490.193 2276821.191 2312241.191 3040364.467 2806782.164 3725525.36 0 3645977.781 1152846.375 2934867.649 0 2524971.481 2619357.419 2522503.709 1375590.026 3778729.113 3413231.57 2091299.172 1374636.807 0 545975.2095 2148320.866 2793058.369 2806658.961 2315194.686 1785024.436 1929182.673 1544034.43 2756488.025 2543760.773 2156558.585 7156612.363 2947196.044 5425071.719 3657200.387 3048433.753 0 3638541.556 3278610.929 2758928.456 2747122.577 1101184.684 2937755.661 3068319.044 5675311.059 4994818.991 2894106.557 2714886.506 1416819.394 1392188.218 1207434.136 1425765.322 3913369.219 3643558.085 3336870.58 3263949.524 2900583.53 1289075.686 8289077.258 2981637.201 3043494.83 3345520.508 2993585.193 2056757.82 3683509.145 3106459.026 3272177.086 2234625.44 0 0 2871424.791 3175129.633 2689952.462 4479957.699 3175509.591 3423294.658 3299879.175 2795483.3 0 2433253.918 2278331.957 1610764.239 4003256.359 1483273.779 4042862.658 2140164.21 4948880.972 3061938.51 0 2732949.369 2847867.387 2719500.946 4893149.545 5685437.864 3187804.551 3743428.695 1926585.87 451219.2191 1290831.316 2949253.629 1997340.084 2813075.899 1899501.488 1349574.955 2550763.44 2761914.519 3463724.866 3622722.485 1322162.588 2399237.737 2357771.569 2923599.319 3968002.821 1909683.263 4655874.618 895960.8171 0 3957328.221 5112617.652 2781057.854 2982560.939 1663966.41 2991243.254 3844138.266 1771586.868 1599283.825 0 4205123.671 2095613.963 4034433.309 4473326.335 0 2054214.983 8316214.444 1422932.747 3113515.943 3403057.314 5586667.436 3051110.981 165.0742_28 C02035;C03078;C09742;C11864;C11865 Gibberellin A20;Gibberellin 20;4-Guanidinobutanamide;Trichothecin;Gibberellin A4;Gibberellin A51 M-2H;M+Na-2H;M-2H;M-2H;M-2H Multiple NA;NA;NA;NA;InChIKey=HHDWSDSMWJQURA-UHFFFAOYSA-N 165.0742 28 4;4;4;4;4 165.0784_20.6 0 0 0 0 920054.5827 910546.8286 20508.42969 80682.08568 185447.1793 17160.1692 228787.1326 971849.5584 934091.7943 181154.9089 67967.96218 187024.3024 335868.5518 0 38452.51554 0 168503.9651 0 240051.5454 144964.5277 595551.306 629831.5545 146584.5604 554549.0014 199453.8541 353324.048 84015.60424 213619.7943 176748.6518 69205.75767 45577.86868 1181944.151 1120515.852 103115.352 36061.69065 326619.8344 17471.32919 257967.4636 109241.9395 74640.26428 736316.1888 753331.5332 0 0 0 0 0 0 186058.4772 136048.3484 244548.2116 56189.37747 70478.61616 111914.5713 175653.4653 621020.0028 60656.77413 248285.5426 387798.0659 87442.24049 423395.387 64344.92972 129209.184 138561.9683 377774.4786 338019.9441 81666.65189 253795.7101 79441.77991 73289.17985 432667.4732 169387.3835 176216.4606 150764.4044 225061.5106 565954.8942 248860.5166 123532.5766 450147.4393 832202.5307 57978.60577 1854765.417 260124.8372 193777.1249 114460.9748 509956.0834 96247.79075 503640.8262 569609.0053 526339.6901 0 0 0 0 0 0 174869.7364 158928.8928 316005.4858 219513.9597 420800.5725 131663.9089 218609.4122 150221.8482 164171.3448 2405829.146 343906.5442 142657.879 432058.369 202299.4182 191599.4776 177469.0199 227305.6146 252210.8756 190250.1426 212943.3407 157634.8012 152145.8187 148965.9624 239441.8858 492214.1372 260354.1269 194105.8282 180684.5006 331577.4371 354915.745 285484.234 222430.506 579060.5119 181796.5984 702445.29 196765.0018 248955.8984 194604.0521 128273.9208 253584.7346 327606.3598 326458.6376 0 0 0 0 0 0 53121.44728 28790.36255 55349.78854 0 13328.34289 53682.66904 195746.4962 239487.6342 144211.768 124726.1913 199742.0322 1336316.164 223100.3859 355196.9894 747289.5123 272926.6302 145832.7195 452238.9828 38309.2493 23934.71355 0 200471.6471 264726.3343 15093.9364 0 605485.8807 334926.8231 1321857.298 513875.7026 0 197793.3678 435886.961 585009.1592 576854.7645 152970.3501 266318.9979 543534.7913 427906.5638 412072.2643 0 0 0 0 165.0784_20.6 C19872 N-Formyl-4-amino-5-aminomethyl-2-methylpyrimidine;2-Methyl-4-amino-5-(formylaminomethyl)pyrimidine;FAMP M-H Unique NA 165.0784 20.6 3 165.0912_63.7 22507494.41 35141291.64 24583542.37 22460664.49 380841.7668 153493.7269 0 169316.9008 279624.2415 0 321366.7679 24565.90067 16644.40831 133795.3534 131831.3821 164859.2121 199127.7903 0 202630.4437 0 0 37648.75126 131583.6184 20490.40619 150513.3583 133587.9832 21199.8646 0 0 164214.3318 205488.6028 0 170111.6486 273311.541 0 113872.6291 69615.54531 191247.7205 0 0 0 42334.52149 259953.0114 286980.0967 90038.17094 85461.10286 23586361.58 21880304.61 30616258.58 28347028.23 29128558.79 30297958.86 667447.1646 549857.8215 501092.091 253897.1502 309296.8278 370808.2305 380263.4268 468737.8903 575064.3178 264631.9556 775663.0121 275973.6277 468097.1657 349778.0369 500952.243 451477.704 339363.7778 288754.2619 277573.047 234153.558 427360.55 414806.9846 398886.763 320846.7997 314375.1499 267068.2548 423356.4812 248011.3899 290481.3846 283328.8959 266159.2429 305512.0995 222874.4495 520760.2389 357744.5881 301660.7594 404754.8583 264665.8135 263271.7499 239845.0032 470167.284 434427.6578 26574241.49 26607199.61 26919086.03 28832468.66 26787631.56 27437386.15 547703.4466 431677.4999 229870.8631 861463.3618 1237019.413 183569.0889 282641.0732 260858.22 475158.0174 217817.3138 336418.0615 213428.0342 229300.9628 209983.1217 629194.1683 214388.3457 232027.0084 219727.9145 371448.9312 379024.8231 385240.8812 388081.7268 229940.5631 493459.0581 224317.6386 302973.8925 457877.4215 493880.4471 515236.9002 284899.263 561950.9523 599515.623 257297.1408 452007.1303 242343.0681 226436.8839 313256.2411 323042.0339 255244.4066 298550.4463 397642.9306 400981.6986 26576452.77 26005452.83 30497582.74 25533777.48 24594630.95 25037092.19 10985.04138 31290.27314 0 0 46735.36866 0 0 159370.8509 0 130122.2968 0 0 0 0 0 0 0 0 0 0 11508.89148 0 50512.33301 0 0 0 98100.78142 0 0 0 127103.4328 0 0 0 0 35020.45597 83676.31108 0 13698.88305 23622141.03 25381079.55 27677866.97 24996478.99 165.0912_63.7 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 165.0912 63.7 2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2 165.13_61.4 164398.4956 357363.7138 206334.0438 177963.4123 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206597.4069 198330.1594 362727.5915 216826.0528 234416.8324 227239.8921 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 685936.8498 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198042.942 212579.1892 201190.553 192866.7618 163176.3798 174831.7819 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158636.49 140022.4093 182814.3178 218207.9221 205427.9175 189644.7401 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203977.0504 195988.6531 220885.7336 176389.1104 165.13_61.4 C07512 Tetraethylammonium M+Cl Unique NA 165.13 61.4 4 165.8358_31 941853.0452 0 0 0 754017.8262 965580.5739 986793.1634 1390932.242 1184748.299 1111326.201 1500434.496 1223366.412 1638359.355 1637589.572 1032312.123 1879631.603 1263025.812 1266662.338 1769746.942 1335906.472 2192757.349 1769315.361 2505546.985 1667411.806 2689647.853 1988251.863 1929919.923 2290708.67 1008351.279 2414907.428 1797373.607 2147361.325 2554125.199 1266063.094 1592270.447 2707949.234 2034044.942 1063490.044 1759752.053 1365327.206 1606630.58 1946449.469 1158555.005 1100072.404 1102360.044 978556.5089 0 0 0 0 500689.2252 0 1577337.978 1544501.203 1000993.309 1078337.039 721211.8732 1219846.855 872768.1534 1566101.595 1165545.688 1277206.902 825301.6907 1676079.852 2269900.648 1842365.829 1976017.28 2321287.535 2260736.112 2455394.123 2020694.951 1873527.928 2650548.039 1897968.708 1911530.464 1531912.467 1641016.121 1913329.674 962375.1117 1846544.876 1836258.899 1979668.571 1654369.896 1504517.594 1732556.378 1105671.397 1861065.318 1037551.445 1801069.36 2253686.42 1013949.914 1576100.285 1944260.222 1554977.006 1214230.734 2939057.187 0 967723.748 0 0 1349961.534 1614551.237 1547320.257 1221856.574 1008440.874 1275929.839 1469761.177 1731553.24 2227456.184 896738.9269 1814102.694 2421697.511 945158.6537 1713137.519 1279871.59 1852161.47 1030773.817 1901811.16 1237305.577 1190291.898 1789204.699 1770486.744 1584738.646 1123550.187 1283684.126 1544663.221 1548347.417 1655946.42 1426477.686 1796758.373 1806934.041 1679073.057 1513441.078 1684679.289 2550763.928 1213351.956 1784958.961 2028317.782 1155842.854 1347652.287 1438934.129 1919769.148 485602.4802 0 0 0 0 0 1356780.699 1313174.548 1530660.062 1350388.242 1528957.591 1321809.461 1302386.164 1479926.911 1703974.36 2166871.332 940015.8786 961262.5873 826747.7605 1443551.306 1544677.032 1424819.272 1202124.011 1501432.894 1712153.016 1738932.655 1317752.492 1959180.386 1805789.73 1241470.951 1428341.109 1927587.394 873141.0055 1168621.857 1730997.902 1030983.406 1737373.169 1795962.804 2119857.407 2030530.464 1495400.831 1348539.348 3560696.76 1846670.877 1305101.462 0 0 0 1670941.812 165.8358_31 - - - - - 165.8358 31 4 166.008_21 37105.80979 1830841.211 498437.4595 1967168.951 897207.0788 974851.7576 0 0 11209.6992 912.3691128 0 3834844.674 254028.9304 0 0 0 35523.48164 28202.2564 33930.6988 0 31087.93725 0 312269.1342 0 743117.2606 819812.3958 59085.80954 109136.8645 12005.90721 0 5341.585665 4906.7985 0 59377.07383 0 0 169243.7826 0 0 0 0 14492.8421 99451.04268 0 843395.8165 947530.3228 0 817155.9847 894574.6952 637680.8342 181935.8621 115210.8823 825536.5053 774113.5897 0 42921.79885 0 0 0 74524.03704 196866.3626 0 69780.36596 149562.1305 86759.45411 0 0 56857.93016 0 46480.33144 0 0 623293.0286 677350.555 0 0 0 0 0 0 14288.01773 0 0 98433.16167 0 768732.7742 0 0 0 0 0 0 1741030.11 1438473.171 20589.01438 260443.6495 2145955.958 562654.4708 180939.1634 111258.073 996013.0981 851417.4432 0 0 289895.9876 0 0 0 0 0 349903.7882 0 0 0 35897.98448 0 0 42896.80867 74521.51711 101009.7003 985651.9122 843514.3508 170035.5047 78399.47032 89375.84062 425671.0618 98422.04783 0 619331.6384 177527.0052 0 73729.18076 761346.6917 0 494376.0537 0 0 68902.01037 265522.611 152277.1231 2123312.944 2242158.99 50728.51145 73475.3511 2909096.434 678375.0875 282381.6276 385305.9129 980002.9234 952672.0008 0 0 0 0 0 0 0 77033.88352 84187.82584 263628.7633 140268.7439 0 0 0 30495.43462 0 173289.1474 997035.6761 977175.6401 0 0 653793.8608 0 0 58391.96908 0 0 0 89829.97849 0 70320.6374 224376.5431 0 0 0 2179608.993 2046896.593 296459.8537 482635.3738 567813.8786 30874.8368 166.008_21 C04606 5-(34-Diacetoxybut-1-ynyl)-22-bithiophene M-2H Unique NA 166.008 21 4 166.0137_216.9 1294642.939 393408.5437 135857.4334 265957.1195 577265.8048 963422.1376 486385.4701 794648.9601 568835.0969 487364.6542 450231.1913 386632.5407 418341.3481 358027.9489 285501.6589 490970.3881 656850.9664 407710.381 522604.8851 622595.4241 582497.8039 452307.9057 453015.8417 416076.2585 541511.5176 646970.4421 335009.477 533705.2612 492295.4364 427026.1791 369247.8943 415167.7151 501808.0786 384313.6297 610555.3126 482799.0018 361733.069 371123.0839 279101.1831 278758.0711 530322.4583 474191.2334 315777.775 656246.3921 290189.9387 256718.4776 257962.1821 199444.1576 399905.3478 522610.5355 212658.9865 341831.6773 1000486.766 360258.4352 330374.211 713324.6576 597709.7954 675599.2165 412825.3502 555573.7972 643124.4776 692912.2323 758218.2217 659266.5057 255015.0033 374626.4618 561683.3865 300602.0333 233270.6508 338630.2036 464839.3668 494475.8663 434749.7919 365174.6276 465457.8634 540895.7074 425918.4915 140320.5521 356236.9849 470468.5823 558680.1332 508420.9684 494846.6383 458306.038 542902.7655 459340.5326 444053.3173 651057.3689 435148.6774 278609.1414 690388.538 490261.6961 476095.3531 331337.4034 0 843225.2432 448993.1414 488243.1294 383544.9098 329828.9449 593639.1861 563704.5789 519104.0692 394730.2036 638396.1431 388613.6642 359591.323 776190.1655 390456.7229 684451.6811 204507.4755 354442.2864 429491.0033 499188.606 391261.946 389098.788 306490.5115 544043.3425 106393.7648 636887.9365 375078.5736 311747.9632 529131.7904 501665.6878 453650.785 186455.9992 775198.3035 569384.7127 496929.3838 453231.5337 781493.9338 680490.7518 526052.5924 378483.3603 294725.4022 524379.7045 399967.4132 216731.9771 715411.7728 575717.7395 176502.0415 705994.4018 666682.9077 618068.9766 764167.0554 530224.8665 241759.6536 645787.8055 667977.6589 774118.806 465412.6209 734693.4346 639049.7636 357942.1879 461385.9341 379238.6714 537370.916 301729.0453 503637.3274 271841.9527 228101.104 797766.2631 209832.3711 363997.6891 562005.4786 519457.4076 545890.5408 336591.7079 275325.3372 497436.8243 322640.5758 553261.6771 341043.9967 669697.0548 364492.1519 251687.5874 475016.7271 472673.944 461101.6938 548894.6299 361586.9553 458642.4238 663708.291 393672.7389 403559.2652 364324.7019 755232.4496 512263.4285 756093.0576 572626.722 1027951.903 166.0137_216.9 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 166.0137 216.9 3;3;3 166.0171_21.4 0 0 0 0 520934.9172 515025.824 317677.8264 1064834.269 2531009.349 1118121.741 1833758.668 3011031.719 4256795.701 765835.2934 1939938.139 1255750.938 3665443.908 1015749.367 906167.0579 523587.1607 648554.0485 1083700.734 1549148.939 1811231.333 429597.6132 476783.0028 1836490.671 851498.2728 1138648.915 1344102.954 1597442.654 1416881.2 2672156.513 953681.4559 286509.8702 4901316.04 4089252.863 2005118.335 782471.8132 828500.2142 771253.4854 988677.1599 494648.2 459646.324 552019.7905 548958.7791 0 0 0 312254.2271 158634.349 66187.49018 282299.8481 247425.2511 1584161.047 348802.7126 776459.2939 1303686.032 1328315.254 2270130.989 1062733.883 1840562.245 1965746.264 1386722.755 747370.6312 1919513.776 1210025.422 840527.8377 3277361.369 1541629.699 1117803.411 3381721.31 188045.8971 256655.2952 3026678.758 808825.8287 1489744.268 1857793.877 2077322.212 2077301.326 2310412.583 724122.0365 1412606.861 3232492.033 204261.3464 4998887.791 2459106.915 1929517.04 1008605.518 3025746.12 1068558.18 1987980.38 567476.8404 395646.0179 0 48500.40847 47166.45524 253233.7697 247973.2136 289921.062 431591.301 403214.6311 550940.1463 1498366.672 3261771.837 680960.7537 1802379.69 883734.3881 932760.2387 6508817.674 2283814.518 619833.4913 1634241.633 809199.6308 1603276.156 1304846.999 1392246.912 1115517.422 2141525.26 671214.2185 425328.3312 370694.9221 952142.6068 1653945.274 1838924.627 2149667.121 1155746 1041941.406 2308290.542 3283249.084 2027516.528 1336847.051 2887497.777 1849924.433 3117918.868 1225739.597 1735551.094 1500348.818 379545.6833 1218022.264 648652.97 775586.4411 246060.4688 245114.5911 308690.5054 48140.9923 30705.71427 1793039.908 289262.7578 230587.4866 389308.6702 1425710.31 1695351.199 1166404.464 1496172.064 1582998.059 1318177.297 1232263.992 1168321.712 3431571.947 1690748.973 1880765.204 1241265.778 920054.4699 1361080.629 4198910.689 839831.9705 210875.7938 380806.8543 1105501.252 1673128.572 1662222.925 1116969.655 2496350.502 2066145.046 5188913.355 1990512.309 759847.2228 1480651.495 2241023.189 2397681.242 2045600.069 1967543.649 785380.3696 2114230.903 576932.1499 682375.2566 29522.9573 95288.30715 1340796.024 145939.1125 166.0171_21.4 - - - - - 166.0171 21.4 4 166.0219_18.1 229871.0798 2241084.944 2637876.474 1820676.251 0 0 0 11544.33993 19224.4866 478519.3886 23044.77289 0 0 16447.49438 0 0 0 0 26093.74247 60596.30166 18226.31204 0 0 14294.4873 0 0 0 33063.95008 0 0 0 0 0 0 19798.05888 28746.46699 12930.3154 0 12665.2698 11325.67416 0 0 0 0 0 0 1613737.271 1746523.728 1420154.17 1012294.616 2717437.735 2393901.77 119938.4804 146958.4301 131691.285 122489.0808 0 236585.9153 121188.5952 0 122767.706 114839.0408 0 543911.0724 127128.8417 153127.2832 121428.1212 117643.6093 152637.6637 126946.7314 109866.7614 130128.3774 137879.6876 127306.3728 1445658.039 109066.1103 123769.8408 126589.5558 123587.3783 128955.5802 111984.4537 108835.0381 100311.0802 128710.2421 107727.9345 389838.9219 92624.40683 113458.2435 174773.395 1229614.858 134791.2102 116957.7898 209404.2856 392528.6588 2133281.203 2432314.355 455947.765 1602212.196 1973756.494 2358981.245 94489.69737 107273.1458 75258.46202 679644.4429 92327.55148 67910.22743 56593.21141 97565.68475 79183.23517 98371.2276 79938.07283 84898.18858 98694.2101 100135.7683 73608.72557 102188.8502 119615.7461 103589.8442 102547.0393 91906.60272 83620.03508 90949.13563 100506.9685 92314.92301 97914.30685 83987.79122 61998.19346 113699.1199 789774.205 0 782191.3872 425071.6634 1207840.995 82577.2302 83742.87558 89012.00599 139188.5239 63321.88597 0 73344.67589 166535.8427 88399.14286 2329750.946 2192950.636 2159781.787 2066078.481 2018886.083 2655510.938 131215.1432 118907.4869 477021.2127 135164.4148 136278.1799 137396.7236 123906.1972 201268.766 126138.5061 123525.7527 119350.4199 121611.3999 106369.3583 109856.7666 147327.9801 105866.8775 139167.7205 125952.8785 114434.0473 133726.8123 128411.2486 86647.62834 504458.799 97577.9652 109023.2806 0 137048.2585 117042.3897 99063.35298 125357.7677 0 105948.1125 119960.969 115030.2609 117746.6716 121657.7149 150539.52 230514.4747 133322.4751 1970361.945 2901515.562 1544760.299 202163.8215 166.0219_18.1 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_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple InChIKey=XNGIFLGASWRNHJ-UHFFFAOYSA-N;NA;InChIKey=KKEYFWRCBNTPAC-UHFFFAOYSA-N;NA;NA 166.0219 18.1 2;2;2;2;2 166.0396_212 727122.0912 1638140.935 1701870.722 382295.4335 1792900.923 1220519.428 1285670.463 218576.6986 222130.1456 261933.0482 347698.7212 2767997.179 301683.2837 350797.901 1701237.954 215362.589 1761781.001 291672.0672 328520.2701 763716.9905 208292.333 297135.4865 268366.6104 1548976.218 635048.1447 698299.0214 228736.4297 313722.6735 178001.8907 433301.8132 666993.6201 375001.4242 233449.5339 260484.2127 267947.4546 361414.4072 1660029.506 284236.74 360706.7274 396541.7159 480373.8636 351256.5298 299787.8139 303012.6096 0 153635.4594 606931.1192 643160.8382 760672.9857 0 97138.24388 414271.9808 385487.6019 587573.4071 597725.4848 926482.7912 590000.3652 727055.6751 515138.2592 2335515.667 430099.2067 630140.1273 660442.9093 404273.0716 356988.6478 422653.2947 3019508.087 386608.3886 305702.6255 347245.2079 672422.5532 475519.6092 876047.9564 1019537.475 476718.9583 758511.7426 655433.8464 321926.6201 647947.2401 532837.7019 603457.718 510997.057 653728.6455 562033.8271 654766.3481 520787.4083 0 536688.1099 566325.3718 356728.0917 308948.5549 639100.2035 0 705221.53 914612.513 1314558.142 1223260.657 574696.0629 349094.9965 439133.3357 724336.4794 1393232.412 372647.2748 405501.2676 377733.5302 4283914.586 527339.0367 1074168.469 323293.952 417462.2904 191417.1681 384811.3345 2355092.412 264086.7773 253299.5702 295937.874 566046.4683 691887.7226 322584.5797 798563.3564 1494197.877 1437538.02 248407.1353 403438.223 499160.1985 174869.2432 341585.4246 398894.6094 388180.2945 270035.4507 248654.5778 512704.7415 874317.6181 759822.1318 617775.6299 570148.8187 475487.271 434569.8933 624740.3256 686743.9353 75140.98973 405729.1604 1842479.023 1991224.904 1542290.528 332367.6741 503885.0783 404095.5376 377585.4983 830755.5053 265058.2046 956832.821 1330405.642 250499.2452 356141.8537 165303.6558 412722.697 332238.0739 1167305.121 700499.8799 217123.7988 238463.6012 284214.73 206930.2592 162714.8924 1339664.278 242465.3305 827495.0889 933529.09 159671.8803 133073.8749 514076.8359 473250.9996 3990615.556 1613200.994 761576.5532 1557735.199 198867.8325 272500.8185 1760783.515 361084.8043 1265139.967 144899.4047 354854.6 194457.2146 89331.38674 172475.8914 935572.5607 1055700.905 1059474.862 635941.822 166.0396_212 C10966 Chlorpromazine N-oxide M-2H Unique InChIKey=LFDFWIIFGRXCFR-UHFFFAOYSA-N 166.0396 212 4 166.0429_29.3 0 92275.20067 0 0 5550776.503 9522072.451 2519056.703 2997704.326 1866892.212 1255216.777 2713626.546 6934093.379 7604058.607 2615565.531 2058304.855 2001413.32 4142364.04 2481552.215 1377317.355 1620197.345 3223004.237 418142.0963 5989210.576 2823023.001 3915106.771 3835370.46 4117784.839 8716937.791 2119303.202 4731611.498 3370170.323 4273427.165 2604635.516 809906.9273 639212.3547 9773673.604 9198694.084 2744346.504 3049081.944 2454518.985 1598400.251 3961104.688 2247658.278 889721.0877 3891698.092 4310021.725 125012.9258 206752.9759 637865.5336 4805218.115 0 0 4152885.94 3006995.546 3868426.512 281007.368 399152.0649 4202876.552 1990717.54 7525492.242 3102249.91 5585854.919 3896475.076 1177165.388 218808.2742 3377922.234 2255122.842 3066876.257 3359202.715 4891851.235 2662530.729 3279892.637 1710110.859 2490368.395 7541336.42 1498218.861 3363560.547 2702553.888 3800299.73 6494958.57 1487588.428 507917.2083 3261535.322 8190169.18 560460.9999 9948435.707 4647659.318 4201382.231 2525335.705 6448653.708 1385169.601 5871380.484 4929429.967 3911703.598 0 0 617199.722 498491.5174 936114.5221 459807.0371 3596920.986 2490823.714 3169114.985 2666561.258 6470767.256 1439665.135 2448312.536 1905851.916 1679032.815 15455693.28 6270829.817 832332.941 4764368.91 1101388.574 4113503.402 1706045.919 3992943.569 4509856.32 1158311.007 2974201.06 3403824.077 2924352.986 726817.3604 5194671.968 4535708.236 2784418.224 4422662.746 1124217.665 4248631.875 4311265.126 3835864.247 2315873.785 4447717.707 3104802.733 7605894.578 3085082.596 4333854.162 2135700.413 601110.1808 3812958.366 3204463.601 3391946.198 953846.0763 979853.6472 437778.7062 220682.5159 254161.5629 195839.817 3836020.134 3399431.367 940112.3874 2997293.472 2752018.635 3663693.379 5500724.947 5588712.889 4194166.683 1080677.95 4193538.428 9542321.696 1542260.76 4000918.853 3780306.865 1774251.101 2668387.594 3740738.434 2082261.784 2923541.223 2477281.456 4274636.571 1692996.926 789113.2924 407756.1945 6859785.441 5824349.358 10928872 2749886.319 626453.4115 1383790.683 4358625.811 5431251.958 7583590.217 2985962.379 3583007.822 4017158.21 3353051.152 4516650.483 176137.556 331298.8865 405162.5333 209694.244 166.0429_29.3 C00502;C00545;C00878;C01685;C05411;C05412 D-Xylonate;L-Arabinonate;D-Arabinonate;D-Arabinonic acid;D-Ribonate;D-Ribonic acid;L-Xylonate;L-Xylonic acid;L-Lyxonate;L-Lyxonic acid M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple NA;NA;InChIKey=QXKAIJAYHKCRRA-JJYYJPOSSA-N;InChIKey=QXKAIJAYHKCRRA-BXXZVTAOSA-N;InChIKey=QXKAIJAYHKCRRA-WCPAMKQWNA-N;NA 166.0429 29.3 2;2;2;2;2;2 166.0434_210.2 266150.8623 90172.56913 1385745.199 1852859.361 1077309.528 802171.7285 845684.2961 194133.1191 123411.1975 129316.7677 255726.9014 842351.3554 263167.47 208471.9057 575499.0693 98119.43214 695118.8059 108957.1702 208749.4575 425991.847 199217.3956 191818.3323 180827.3263 701430.1536 367953.8352 369280.1481 277758.0705 219269.5297 100608.5874 293775.6166 277440.8684 195045.7708 157980.8922 155504.0261 154406.8037 297193.6546 642991.4656 130998.7735 177993.6079 253316.5829 247924.3792 223914.8708 119000.048 163272.9267 213101.2476 93871.05738 181073.1115 225771.0132 298262.5885 0 0 24536.21588 327485.6477 559943.7863 457692.0557 809879.3923 351761.1633 381604.6704 432946.6503 1025077.916 140946.9257 270609.8607 204563.6904 401992.4418 196484.8882 217815.6259 1356216.97 617522.0903 163993.5434 150677.2949 307444.3548 150280.409 431477.8825 698957.007 411406.4611 464487.207 384687.0549 252736.6661 347652.959 185417.274 531874.3884 194644.7279 292746.8273 232969.4274 443079.12 383896.1799 201135.1171 415601.8644 123676.8819 183144.3052 169750.9972 458858.9584 0 351152.798 329246.4308 385282.6735 383312.7286 209783.2448 0 671003.1363 306824.73 1271135.213 392528.2596 512785.4496 310543.6254 1129959.452 111611.9794 506555.7406 41955.68697 327274.0654 306289.5257 270127.0975 525371.9284 260338.5381 0 143643.3534 268687.5528 373548.8717 406214.6894 514184.5527 826253.1066 964592.8015 206698.5063 171278.6524 543900.4368 231194.8579 0 337658.3478 402191.1922 89561.90716 471258.9321 278185.5645 552792.4 427909.6797 584676.349 128085.1428 113255.4524 400015.9568 327671.0229 567671.9969 308290.9488 126386.0269 539478.2613 649353.4634 599928.8106 1151986.874 212674.7148 198149.9118 235499.0034 421510.7211 168315.0331 594833.986 578507.1875 171390.3755 381188.9071 108598.186 215084.8782 217903.7446 648645.9625 464180.8008 202464.2463 196968.3749 153055.8973 117005.3263 103210.4136 570036.6687 151065.0988 627328.2481 634668.318 71229.69579 67156.88101 245445.888 137371.4733 1130460.365 690754.2235 472368.1891 397121.8107 225869.3079 234014.049 580201.2321 169436.301 630887.8148 270205.0005 126282.2933 123277.7335 99290.71437 133579.1236 348349.9129 386437.7797 409881.0461 325254.3403 166.0434_210.2 C05551;C11305;C19019 Penicillin G;Benzylpenicillin;Triphenyltetrazolium chloride;235-Triphenyltetrazolium chloride;Aramite M-2H;M-2H;M-2H Multiple InChIKey=JGSARLDLIJGVTE-MBNYWOFBSA-N;NA;NA 166.0434 210.2 4;4;4 166.0501_138.9 335011.1733 216928.9308 344472.3667 227510.8764 136984.7187 173219.0214 250498.9339 293407.7725 75619.94675 212773.0714 215942.8871 210095.2722 118388.0451 210962.1174 283881.9535 301186.6887 183586.1227 155108.0454 276744.9852 168937.6447 129597.5774 183198.0816 306481.6827 173900.6065 173231.6593 190297.4234 165641.7372 203355.249 199156.0186 358036.57 229233.6523 266863.0071 82521.96489 286993.4625 287427.4596 200588.1228 116087.0852 242917.9157 310058.7836 257690.7621 179301.012 416559.8245 168094.6392 258723.6234 137461.2251 57674.12513 165041.724 141325.2638 144720.5512 194864.5014 205505.585 224035.6609 215666.6877 353011.6306 235963.4015 148257.7296 207861.5494 226394.644 252794.2582 349563.2151 229802.4741 296916.2658 377174.3532 188882.351 208623.6153 244328.6851 198248.8524 156813.1943 322278.1018 136432.291 292930.5134 147423.5492 72574.38575 195113.7158 126100.1259 228007.3258 233854.3035 80522.74686 109048.2298 209351.4688 322355.2476 224841.6664 119022.5057 208151.6845 190702.9909 0 193832.0899 248391.5833 119349.872 188477.5034 220982.3659 195168.0532 139001.9156 130175.7699 239679.4792 314994.8713 261518.7727 78600.07748 196019.0013 193556.0326 111891.7747 284451.6485 108658.3851 163144.9457 145116.0871 230036.7968 149822.7535 164948.4802 116412.3222 299750.1613 166309.8695 295928.3258 166623.0106 121171.4191 128837.792 271960.2352 318201.7065 202780.9043 252936.4598 206501.4824 250087.9203 258738.0392 206886.3326 138250.4042 95596.18293 300233.7464 267743.8203 273933.1326 106133.0764 185074.5558 219542.7845 256470.3784 429800.6731 229064.5818 189003.4143 169020.0359 129313.8097 271747.2704 188007.4164 254634.0524 357908.293 252405.6693 320724.1323 196172.8692 236868.607 195724.6998 183801.4579 301261.311 259022.7119 232549.4802 290672.8443 188457.9652 122559.4879 209081.0888 217083.7333 242113.6805 178210.0446 96612.65708 300000.5021 238352.2798 113328.3244 98870.32347 182081.4562 217342.4281 276760.7683 125754.6885 160775.7387 154123.639 352474.6314 354330.9266 218421.8878 150882.2564 273360.1888 116041.8044 189726.6588 228130.6417 213645.9828 188697.8868 385560.9145 184752.8842 177025.8304 183011.4811 120611.955 117974.6942 217127.2871 208492.3608 145152.6723 308598.2574 231432.0987 358109.2231 271368.7266 166.0501_138.9 - - - - - 166.0501 138.9 4 166.0501_25.7 750508.5425 141664.8286 621888.9148 100102.2196 2552738.613 2686264.428 672455.1185 1083564.265 2581686.281 2895271.535 2583256 2719605.896 2200375.48 824190.814 1080957.88 936392.2218 1631174.193 606858.1062 2067502.747 1765841.983 2327498.991 3080153.651 433514.3495 2924677.805 2410676.297 2093888.191 4131806.922 3251705.182 957916.4891 1882718.013 1289857.131 2363336.723 1931846.416 2123952.073 140180.6013 1741760.87 1761141.317 2989904.256 3888178.792 117732.3367 1398900.415 2574194.09 1681353.416 1644746.535 2569962.499 2404017.232 1370201.581 598361.521 590839.6057 245138.9958 437001.2269 962751.3853 1673408.482 2318523.192 799570.2009 1537145.387 2724971.859 550408.1582 100021.4094 2223931.519 581501.4474 2497844.642 205497.5629 654549.1508 1190327.419 472560.2984 1731722.704 1993024.201 1790996.841 1049825.285 2348297.28 3484775.333 1462728.267 1910047.65 2173973.535 76511.28915 2437951.971 2585994.845 1865741.717 2391303.085 2800574.663 1715870.88 2231100.126 2695826.815 3047893.172 3156713.456 3234556.839 3205609.15 958329.3948 2177211.398 2678500.085 3432854.701 1820892.768 3106742.237 960182.6604 1025749.181 76072.98269 30239.29222 529001.8438 403059.6232 1636105.327 2046255.628 2044479.998 4798504.56 1143742.218 1615206.048 2030024.512 1949954.199 2207191.618 4453943.974 2088055.816 807465.2968 1081449.075 1428295.315 2190263.294 2866634.822 2894040.178 3082462.072 1142854.892 2010532.693 1515603.806 2257966.156 2049089.788 1655574.971 2433165.885 1354554.006 1884280.022 250509.8568 1441057.676 2174191.642 1584795.328 1446235.863 2856940.11 1227706.524 2090941.826 1690476.453 3305835.342 2444935.588 2601038.082 122979.0262 2469226.01 2182516.721 681402.4182 790351.0938 26193.3343 37656.74383 813071.3825 1083781.855 2350299.752 2299613.597 2190037.336 950444.1678 1361617.77 2019930.18 1291327.619 2330780.503 2589540.437 1150497.494 3813511.647 1376378.249 1989766.982 2662250.321 1671369.32 1956112.914 1276648.572 2178418.051 3259217.52 1797890.709 2429684.074 1948833.819 1673250.352 1880065.442 1369347.134 700878.259 2229922.206 4100261.184 2466669.465 2402925.156 2007008.359 1544849.037 2309363.641 464922.1017 1537051.507 2536508.612 2473574.933 2473514.136 2101063.99 49217.8107 542225.3139 67370.77858 813092.7537 166.0501_25.7 C00250;C00250;C00250;C00250;C00250;C00250;C00250;C00250 3-Methoxyanthranilate;3-Methoxyanthranilic acid;Orthoform;Orthocaine;D-4-Hydroxyphenylglycine;(alphaR)-alpha-Amino-4-hydroxybenzeneacetic acid;L-4-Hydroxyphenylglycine;p-Aminosalicylic acid methyl ester;Isopyridoxal;3-Hydroxy-4-methylanthranilate;Pyridoxal M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=RADKZDMFGJYCBB-UHFFFAOYSA-N;InChIKey=RADKZDMFGJYCBB-UHFFFAOYSA-N;InChIKey=RADKZDMFGJYCBB-UHFFFAOYSA-N;InChIKey=RADKZDMFGJYCBB-UHFFFAOYSA-N;InChIKey=RADKZDMFGJYCBB-UHFFFAOYSA-N;InChIKey=RADKZDMFGJYCBB-UHFFFAOYSA-N;InChIKey=RADKZDMFGJYCBB-UHFFFAOYSA-N;InChIKey=RADKZDMFGJYCBB-UHFFFAOYSA-N 166.0501 25.7 1;1;1;1;1;1;1;1 166.0582_35.5 1546646.95 894685.3684 2736529.573 6293242.873 0 0 0 637736.2909 1342567.396 0 0 817283.6971 1184769.944 0 1006322.577 312702.9505 817865.338 0 0 0 1713222.767 0 0 0 0 0 578643.1384 3679555.693 0 0 0 711933.5976 1270017.479 1583961.079 0 2451416.118 0 0 0 1513780.441 0 0 0 0 0 0 0 0 823936.3784 2990382.557 3392276.844 2865112.226 0 0 0 0 0 1150309.616 0 527398.8512 0 0 0 0 0 0 453017.4097 1709934.584 0 1546920.653 0 0 0 0 0 422341.8779 0 1603138.724 0 2280712.567 1327479.829 0 0 1017126.191 791280.1384 413315.6852 0 2683765.544 0 0 0 0 0 0 2397071.448 1087963.268 2804183.931 2016121.414 0 0 0 0 1332302.27 0 3500340.497 0 0 0 0 2179136.964 2052899.919 0 0 1804355.705 0 1769143.131 0 0 2328690.896 0 0 0 3502576.778 2194805.254 1149336.876 869408.0259 0 341027.9178 812815.1059 2384659.822 0 1952649.756 1599483.296 417168.5202 228088.9083 0 0 0 0 0 0 0 2207342.653 0 2723887.992 921875.5196 394794.9174 2368529.219 0 0 0 0 884177.1307 0 0 0 0 1207904.266 301716.3468 1183734.166 0 0 0 2273791.098 0 4146921.174 0 0 0 0 0 0 1242238.111 0 0 867948.2417 0 0 0 0 1317184.172 3087903.455 0 0 0 0 0 1449208.005 430109.9768 727130.4963 2890157.423 166.0582_35.5 C01035;C06681 4-Guanidinobutanoate;4-Guanidinobutyric acid;Mitomycin;Mitomycin C M+Na-2H;M-2H Multiple InChIKey=TUHVEAJXIMEOSA-UHFFFAOYSA-N;InChIKey=NWIBSHFKIJFRCO-WUDYKRTCSA-N 166.0582 35.5 4;4 166.0615_139.2 468652.1409 313720.7984 200294.8793 385679.052 219960.2739 168573.0394 369563.4783 398685.4095 257821.6234 564794.2591 599067.7458 353062.9433 534562.8669 199723.9669 336164.9555 551365.4661 573480.0213 289272.9116 527259.1047 980394.4235 532255.3698 885869.938 381633.5507 716895.4541 722950.6468 818887.2251 954108.6016 199765.4155 549764.0153 507288.8072 578273.3015 475651.5678 1116659.397 739999.2408 397804.4839 641924.7925 266110.7845 591367.9503 318487.3925 543253.1714 465367.1939 887520.7864 675371.7194 887216.4512 904249.5729 609278.3071 922016.8467 900627.3588 742832.3692 1319972.564 1349896.56 1427653.545 840924.4408 839593.6029 804041.5011 673620.5149 629237.2827 917778.7092 1019731.876 769720.5299 903707.8799 461337.0851 400019.6802 734047.0331 274077.0691 383431.3844 217324.2268 0 358873.8343 288324.7801 244082.6589 303486.4739 373580.9308 0 336443.9348 302011.1451 313850.9549 529499.9259 390872.8102 332571.9711 483406.1797 305011.6564 268201.3846 425938.2057 372682.7209 611120.143 358193.6283 449580.083 445061.4307 298473.7921 372598.0824 432799.1327 500027.1478 579779.4037 666302.174 725401.2342 695187.6935 804066.6562 49541.85117 941632.9438 502061.6575 450030.4968 687086.8086 420520.5831 483121.8274 497541.4023 594644.8946 411915.8379 757604.918 556953.0483 581674.6325 541552.7703 205138.2741 567933.6857 378435.0016 630808.0929 377506.5718 451897.9962 275325.6276 710956.9851 215128.2625 813951.6353 352608.7386 293094.165 512053.9589 313437.7421 800745.6807 608689.3042 381034.7902 382188.0416 888398.1087 1045194.505 0 196951.0217 286976.1037 524344.2051 694730.9735 851027.5352 568041.9331 242692.4981 0 866185.1817 696973.8694 995125.2134 1022806.486 1136282.457 481107.573 708890.0068 444218.4081 0 0 380336.2152 701118.9445 268173.1793 317661.5334 697810.2193 534569.1243 811599.177 242227.4563 627305.037 738203.4671 311447.3679 510620.2258 762602.5193 691850.6366 903642.7095 329908.7805 481880.9084 450142.2001 98603.72926 417219.8411 1073295.884 525945.2626 486915.4712 0 197345.2413 567136.3455 395850.2186 0 506755.0399 433209.3499 784698.6084 675222.8598 273250.7761 960271.7404 419421.3971 694460.8035 655040.7226 1004521.439 1098229.667 711051.9374 166.0615_139.2 C16396;C16397 24-Diamino-6-nitrotoluene;26-Diamino-4-nitrotoluene M-H;M-H Multiple NA;NA 166.0615 139.2 3;3 166.0946_61 2228974.778 3315868.073 2367787.584 2332936.675 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 0 0 0 2344248.133 2330244.099 3195102.348 2678095.914 2676820.155 2816240.054 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2246349.303 2371747.567 2242904.483 2613762.19 2509047.875 2502739.623 0 0 0 0 483651.4937 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2288005.831 2329313.903 2582120.621 2607305.53 2472508.297 2543973.025 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 2487564.939 2449058.107 2713445.285 2528514.029 166.0946_61 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_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple NA;NA;NA;NA;NA;NA;NA;InChIKey=CDSMSBUVCWHORP-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA 166.0946 61 2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2 166.8323_30.1 5824168.322 0 0 0 3250854.102 5302287.17 5362627.688 8042291.303 5206933.56 6359560.793 9239158.689 6984190.401 8086948.298 9280125.64 5780318.559 11127319.01 8249428.298 7540377.099 10613275.44 6981012.43 13088529.5 10080117.27 12975795.2 9342145.778 12669198.54 12244861.3 10458271.31 13628187.57 8834729.087 14238000.76 11413540.78 11718141.49 12398740.2 7070090.014 3735075.197 14821409.74 12301123.89 6141544.963 10373220.7 6890344.885 8231369.581 11717996.98 7477061.324 7587546.844 7366344.689 6202377.504 0 0 0 549461.4695 1469836.185 1210941.258 8710326.785 9269775.111 6143649.645 7721230.733 5624241.429 6330708.327 3446263.921 10183357.54 7363618.909 8636004.946 6984578.439 8311827.556 12031032.51 10364103.44 10834830.01 12570869.62 13342618.98 13403947.01 11888491.41 11905035.06 13181820.87 10317101.43 12138306.5 9970007.795 9862141.579 10679308.29 7257081.685 10807469.13 11956139.84 11174976.13 11653619.49 9644503.172 10590402.43 9175071.284 11854307.89 6977047.482 10720748.64 12103304.13 7911717.881 9958937.256 11540366.06 10439383.39 3218261.544 3118792.489 1473841.046 1342959.705 0 360891.5255 8296891.045 8861026.54 8705722.741 6851486.465 7291908.863 7741686.698 9427057.452 11378843.08 14224164.77 5468658.843 12902563.36 11981582.28 7023059.785 9731209.773 8074381.396 10816879.13 9020575.77 11996287.23 7178154.386 7822694.197 10741096.97 9673604.759 10393906.1 8313770.063 9449864.751 10679299.56 10280799.85 7742058.373 7954160.698 9696222.642 11467222.21 8959499.823 8699983.033 9515009.761 13633570.46 6765476.295 10692707.65 11648002.8 8161092.403 8664203.304 8835362.015 10949790.24 1068525.399 0 2471858.081 1990588.999 0 2289368.99 8973456.426 8849107.998 7438676.225 8976253.524 9777681.368 9532368.151 8924318.435 9172805.076 12298795.05 13948683.28 8262932.195 10132761.09 5436515.26 9519332.753 10167600.74 10446263.15 8236627.688 12544144.13 9574975.047 10626884.93 8822884.28 11040022.36 13114663.85 6600763.278 10968985.72 7763480.848 8019989.463 10142033.64 12132600.21 9079898.235 7703834.162 12916986.61 5675752.436 13151050.85 10261193.05 7900292.972 7719658.414 9600546.274 9081666.515 2799151.174 1493667.653 1944187.102 5459236.63 166.8323_30.1 - - - - - 166.8323 30.1 4 166.8358_26.8 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 549491.6686 0 0 0 0 0 0 0 0 1699361.987 0 672941.9538 0 0 731518.3116 0 0 0 0 0 0 0 0 1371761.815 838025.6615 843407.5576 1075527.339 815288.8003 1490139.998 964665.7021 735922.3303 979289.0518 1532381.821 0 1605953.839 0 706638.8 622310.9185 0 0 0 634266.0837 628610.5145 0 647134.345 470894.2572 488285.2858 783205.62 697269.2059 686906.4599 762598.5492 867435.5419 1251113.425 309458.0921 0 881030.6994 0 618941.6704 887848.9955 585718.5267 0 538340.8581 1257039.086 0 0 0 0 0 0 0 0 963130.9238 661925.5722 228498.983 744607.9173 0 565402.6269 831444.4012 1296040.359 78055.8332 0 997755.1415 103873.6078 0 0 1166873.742 1276835.847 0 0 0 0 0 829452.1432 0 357698.1109 0 0 0 0 0 0 0 0 684049.0065 911185.2074 138563.8572 440198.3136 0 975303.1643 0 531311.7108 0 0 0 0 0 0 0 0 0 709824.3452 317679.1034 814212.6305 0 296583.6161 0 0 0 0 0 1961709.65 0 0 0 0 0 0 0 1100906.759 0 0 0 0 269005.6248 0 0 885096.4674 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.8358_26.8 - - - - - 166.8358 26.8 4 166.8598_30.4 6384216.467 14213716.4 14284519.27 14211614.43 2099248.738 2146204.029 3258146.441 3898587.106 2425910.194 2704622.934 3023937.349 2389123.343 2901436.209 2472554.547 3021376.321 3047827.965 3834508.323 3572203.952 3289704.721 2143608.931 3228354.808 3027283.434 3718003.956 2653018.629 2310113.06 2613121.318 3011472.555 3519531.625 2910091.201 2803711.162 3436308.789 3198042.435 2567008.465 2526022.331 3162525.876 1995846.464 1812470.248 2480823.286 3953540.365 2800366.153 2809592.812 2816052.943 2571744.628 2147515.924 3638791.402 2121755.732 10396456.39 10646863.69 14273950.95 15544781.55 13745599.19 13083175.29 4347450.612 3920853.839 2562468.441 4154245.141 3467613.372 3829422.801 3428193.136 2618309.294 3494021.475 2826404.788 2304792.023 2859488.149 3166045.85 2894388.2 3128892.094 3108502.983 3495124.561 2901711.108 3389804.685 3110368.692 3929121.782 3062052.172 2823960.353 2426895.26 3181664.925 2769524.426 2060766.476 2746804.07 3159715.807 3483194.42 1879970.941 2379288.779 2713129.208 2283512.541 3183300.688 2634956.292 3154862.884 2472100.382 2786480.098 2967151.451 2442361.929 2166206.97 12039557.9 11750620.76 15444709.42 17398731.14 11377748.31 11923460.91 3773205.221 3636353.631 2695687.87 3064125.51 2445553.895 2461527.982 2570524.661 2946924.2 2633118.168 2109165.01 3752485.442 3589019.089 2250748.21 3386963.946 3413562.616 3470204.479 2959666.658 3684364.068 3181601.403 2391323.266 3494739.586 3463046.548 2387607.847 2355828.981 3457727.552 3104891.854 2939706.927 2781173.68 2518954.703 3480168.251 2615231.722 3208876.975 2960779.406 2637182.933 2250911.82 2941165.67 3335499.597 3343658.968 2493739.677 3020356.188 2001307.901 2523023.157 11180424.44 11137558.66 16453112.49 15933111.69 10866795.2 11546122.43 3825216.296 3336327.71 2549529.212 2883447.016 4680684.619 3190001.215 2556301.814 2839084.668 2531194.563 2342242.221 3247411.563 2727182.441 1968103.908 3091718.862 2024294.423 2107393.096 2052569.275 3012022.414 2879755.669 3246196.331 2784108.324 2975977.011 3515584.381 2377836.07 3586479.773 2677301.65 2565637.94 2380361.021 3006675.604 2924926.992 3114829.331 2958119.395 2438174.087 3087640.367 2817363.364 2693912.184 2682261.312 2289322.995 2480961.659 12002934.05 11491360.19 16277125.41 3664356.911 166.8598_30.4 - - - - - 166.8598 30.4 4 166.9235_29.9 0 3683517.025 5864641.46 5510026.56 1212506.55 1040616.215 646855.8701 765466.3748 2405156.162 3153871.59 2186554.792 739171.8688 1120652.681 920650.0459 2635804.574 0 1080930.762 638620.842 0 481469.8737 2877214.84 3304561.613 878230.1013 0 947631.2529 851268.2157 1746245.269 0 0 1698074.836 1565316.326 3218440.336 1079146.86 776110.558 1004044.949 2786198.283 421858.0131 418364.9599 1701523.229 441973.7932 236697.0532 2089399.261 530747.3266 1047907.979 1029565.016 891155.475 4208107.543 5254779.648 4472428.538 4615297.731 5904916.872 5647198.774 930353.7112 806652.2131 631136.3597 0 645072.3206 443593.1988 1809442.629 1799359.74 372420.6671 3028539.123 1506678.392 681633.3256 0 754746.2633 1049278.691 2605083.443 0 2204034.55 744088.3361 1065099.578 926656.4368 1081394.662 4498816.49 1441897.407 499392.5223 2155447.634 856617.7569 0 0 1373234.213 951194.8449 1118270.054 426678.0639 1155278.738 1209934.439 763086.7644 0 1097205.255 1522451.999 686632.811 591141.8723 583296.1556 5311081.431 4743355.111 3818559.179 2983621.87 4665662.689 4180326.039 806950.1867 1654205.701 692494.0686 1343583.392 801906.5477 1662394.748 370824.9101 1918602.559 1516573.344 525119.6904 0 713792.5198 3051608.626 1599422.137 1218348.212 2079893.828 0 0 1717085.148 2976622.104 608956.1444 3648918.119 1497761.132 801143.7597 1694622.852 2826183.554 0 1802321.087 856540.1445 1731612.764 678582.3951 769852.5988 1855646.646 1085495.139 1084552.578 1900472.612 1292509.056 495930.878 979653.3132 778870.9125 2486457.638 0 4448511.557 3920541.801 3087846.673 4322267.374 4590437.361 4907521.274 524605.431 446138.771 1313736.962 1948149.008 0 2331413.365 239681.7141 2881448.242 0 670670.9977 0 1423727.447 176954.8321 3614549.365 1650205.311 2065661.222 973735.5506 3061292.972 3125815.898 275500.0338 539632.2881 765625.7718 2685149.707 217119.4782 855626.9916 1789727.132 0 1549911.655 0 232605.8142 574109.2468 1883177.486 0 458339.4 0 0 31598.68143 2627318.091 734667.6719 4932043.904 4939929.379 3977112.274 1625962.316 166.9235_29.9 C04285 35-Dibromo-4-hydroxyphenylpyruvate M-2H Unique NA 166.9235 29.9 4 166.9808_20.5 4668663.433 5115847.879 4260222.147 4191798.643 261638.8045 272866.9035 0 41956.69598 1677507.29 57854.29918 174384.3413 199650.0849 1107119.64 0 112046.3192 122076.0895 257110.7579 0 55098.53535 0 102561.9314 398712.9847 45370.44814 288270.9454 265568.247 205409.7938 487426.0028 376509.73 0 0 352449.318 0 904291.1645 1351496.899 136537.2669 1376211.098 18255.25029 0 0 73170.10511 25351.24411 53141.3772 38434.25949 0 184416.6326 204670.2922 3716560.756 3457644.167 4995018.084 6454136.61 4554488.764 4582297.78 276659.0293 284520.2729 259850.1662 182466.3826 461277.1168 238446.5399 225288.7085 314275.2068 137914.6786 260604.1956 435219.1696 238853.1496 139577.8815 196724.1925 441473.0916 209472.1054 457983.7987 197778.5837 390125.9321 209243.4334 254238.1434 247000.417 232684.8876 652014.5702 368434.4437 280914.8285 191390.1054 289778.2585 399077.9632 206215.919 155483.0857 326038.2125 279796.8357 451008.5672 305152.5907 415771.3874 189716.241 175990.0384 209622.8378 261415.5768 331045.4677 321929.1015 3421991.384 3505804.822 5474916.386 5969808.992 4403236.527 4313620.38 161594.9951 134643.2503 272208.8192 370678.3185 931757.0922 238855.6972 175414.9664 108934.3355 90440.33647 1328317.377 339553.5166 95372.09566 109014.2401 149874.8697 391627.4256 139341.5627 131320.9422 73180.9419 259570.1825 139850.7587 141858.5578 149288.1192 173613.196 62458.84071 432913.038 430395.6513 50066.18492 532942.2439 1603786.934 1221887.186 221361.6808 323368.1339 561762.738 228445.3806 399327.2527 62277.4886 150775.755 129116.1235 99765.67384 91316.93699 245268.0417 213995.9647 3770725.779 3326829.849 5826001.464 4861207.004 3605327.071 3702585.212 148000.4176 136293.2186 130947.8643 99702.84724 368515.8116 63717.21706 560081.0871 134024.9058 234125.0839 143416.8567 201938.7383 243666.3739 186904.396 243214.7463 168500.8984 206799.315 121976.6885 640671.0174 102299.3779 124452.1068 126948.2028 179107.9115 153772.455 255580.3501 331719.6477 165553.503 263583.2835 249321.894 126935.7305 289007.687 271154.6106 135077.1719 1104196.865 136994.2918 269173.4883 376338.2253 210679.177 183633.0496 195876.5564 3086475.854 3412208.669 4624652.593 6282949.808 166.9808_20.5 C06679 4-Sulfobenzaldehyde;4-Formylbenzenesulfonate M-H2O-H Unique NA 166.9808 20.5 4 167.0193_287.1 5138831.697 3836187.083 4860766.903 5308733.496 2596090.744 2451365.577 1986593.258 1876710.675 2478803.725 2006263.643 2493601.435 2538867.051 2546816.297 1561193.037 1827447.39 1659600.778 2131897.082 1949578.278 1714771.984 2705161.695 2221056.03 2718332.539 2496262.466 2788242.041 2849355.376 3011914.133 2796588.1 2513997.753 1314916.223 1996541.697 2214681.078 1684355.21 2535067.43 2915467.777 2689069.838 3001928.965 2667231.738 1666817.25 2338643.72 2839747.217 1606948.37 1875277.895 2128498.236 1694970.528 2506909.111 2673013.27 6079316.451 6249796.727 6359009.551 6412289.838 5140775.945 6683463.469 3571316.049 3356136.563 2312227.391 2917818.192 2962244.817 1994051.36 2180583.183 1349060.421 2374424.798 2721552.124 2158684.99 1787168.056 1655512.031 1908016.132 2280437.066 1777873.994 2534564.69 1664611.768 2479170.258 2014891.932 2433318.372 1551773.641 1497161.756 2679935.644 2542978.714 1463877.238 1441353.401 2059538.813 2076044.685 2311689.062 1508444.682 2325500.167 1423346.28 3451210.802 1847131.067 3356751.374 2524755.277 2958990.55 3186011.643 2796170.171 2945360.638 3035729.09 5470452.04 5672528.456 0 3921433.626 5554780.691 6149159.916 3032153.982 3235321.792 2706945.229 2902514.575 2712295.485 1529917.866 2279090.522 1627480.99 1900082.632 2437891.576 2422131.349 2431132.367 1647855.701 1960442.545 2381611.655 2392340.615 1955537.166 2095698.919 1232672.332 1577676.14 3568594.512 3846845.839 2875207.469 1434068.104 3027386.227 3173146.811 1372827.329 2651040.84 2701749.312 0 737565.8581 2150730.269 0 2351267.582 3133510.47 2383386.183 2886599.655 3536045.614 3248610.127 1480840.964 3054924.128 3708658.826 5688968.792 5475044.817 4076190.427 4994540.417 5061875.229 0 3202562.453 3540245.081 2118869.495 3190571.416 2856579.641 2267342.429 2797871.787 2387243.881 1927304.291 1147125.393 2112456.514 2654741.715 1721612.868 2033258.521 2354856.068 3167583.936 1288776.507 0 2083298.681 2658973.723 3645695.025 2449787.095 1503168.628 2159387.117 1650943.116 2753953.513 2552222.034 2874174.9 2418056.101 2256823.809 4338456.028 1984940.54 2942385.074 2331416.338 2661872.766 2249997.231 1292917.53 2862897.176 2812281.964 4672337.193 4386199.552 0 5100402.769 167.0193_287.1 - - - - - 167.0193 287.1 4 167.0202_24.5 478009157.5 477115716.1 486685197 484895280.2 59771355.06 57273592.47 0 17770294.25 249986106.8 18888736.67 40464091.15 57062534.89 177945792.8 7033788.095 29963038.54 34633940.26 55239286.53 3617860.882 24489323.97 0 25353150.7 66717878.16 20624296.91 58267747.86 54778222.37 51732729.93 87102554.55 68198862.63 3641970.079 0 68280558.13 1633636.569 150429064.8 161491987.5 34962568.98 210651741.7 16324147.02 1871011.013 0 27641015.21 15952714.58 20175184.69 16613424.91 9608804.694 48412540.17 48604988.53 474572409.9 444435235.5 509927415.9 647818638.7 531159155.8 520023664.1 47862905.4 47028511.36 44704320.77 31128494.61 79500122.49 41962007.26 37155479.15 59763325.18 23467837.68 24287036.69 77612874.49 40340325.08 24562627.18 33163482.01 75436747.51 40320267.56 73830831.28 35984014.54 67350002.39 28137173.3 46997853.97 43390360.35 44253178.9 106353999.9 69079581.24 50397258.95 31537904.99 52903004.56 65567465.09 35273715.05 29082088.29 59709401.55 51115321.79 83918774.13 56544899.67 72713788 31499561.4 28019011.64 34802624.09 47318741.94 61960007.02 63107407.65 426317427.4 428867602 590687744.6 592003582 469744651.4 477208301.1 25004074.39 20381900.12 48487538.98 57523586.34 156270426.5 41824683.71 34206120.52 19203214.25 14369544.82 217951536.6 73861779.06 14643157.81 24858215.86 24239501.14 67400983.48 21484516.75 24632789.28 11222382.05 46869811.41 26589501.63 23319073.03 18805709.62 27458295.25 9249140.901 81453391.6 73192112.55 6733882.377 95986405.8 262471030 212426900.3 49045509.33 61429414.91 104181795.7 43595097.91 89529960.47 11662345.16 26041486.85 21198056.35 15390502.66 14120072.89 42114294.65 42209679.59 445587898.1 422220782.4 616225288.4 509428169.5 425026651.7 444972154.8 24612101.77 21103855.14 22542459.73 9475395.458 66524976.78 9018819.831 94568542.27 25592959.15 48924465.36 25417506.43 43037691.07 51813232.05 41224499.55 50489516.93 34895133.91 39619389.8 22895280.03 117177702.4 17876710.17 21058718.79 21493007.71 36377667.84 34586510.79 57056146.29 63749571.58 35792146.54 55584435.44 64615335.07 22003878.4 61732289.56 44590161.64 22628138.92 154789417.2 27382036.25 52263870.74 71889011.12 47752670.98 44705044.38 39812130.05 430722413.5 427599662.6 548569919.3 570373830.3 167.0202_24.5 C00366 Urate;Uric acid M-H Unique InChIKey=LEHOTFFKMJEONL-UHFFFAOYSA-N 167.0202 24.5 1 167.033_128.1 216561.2947 111549.0811 208677.1973 249176.5184 92207.12256 67329.88319 0 189288.7028 127494.4128 188854.8673 260302.1226 64124.40416 0 207183.5422 286314.74 0 56925.83699 0 205996.1238 104994.0116 297764.0947 0 0 213486.917 69036.86999 52486.40365 90016.09475 136928.2086 198617.4174 0 125172.2836 55189.49415 142346.8993 0 296024.0823 199634.8709 0 308586.1308 466608.6744 38014.71165 191907.8951 215337.8485 427021.5588 189299.2109 62955.83376 57018.90897 195066.3377 197180.3059 228530.2178 307673.6868 119497.3402 185522.3251 194192.9324 109581.5428 260529.2149 154452.2192 294626.006 205150.571 215879.5924 312279.0338 0 269448.3789 270637.0164 215278.4839 102043.364 434844.313 0 125800.9862 0 0 0 299081.2907 102227.6329 99033.86809 65212.10518 191928.591 0 409403.3464 30435.30691 51291.38172 62017.9966 156905.9863 296258.4702 86692.15019 180398.0344 0 105782.0284 30150.13706 144324.822 0 122840.1359 34580.32543 127159.2816 82764.91961 0 236340.3142 0 223129.8069 151938.3271 0 106141.9037 99431.3761 0 101095.022 124890.3247 0 0 375028.7475 101517.2004 222093.0088 55977.41618 0 71920.99502 96337.94854 0 0 145482.2989 0 462978.2038 163710.8688 121554.9317 115790.255 0 0 82333.91424 232473.3705 190914.475 0 0 192576.5924 86044.25422 0 0 0 119487.4497 0 0 143118.8945 0 205826.6056 93861.1277 89203.10262 0 0 0 0 132733.2946 0 88575.89483 76908.11173 0 0 30084.24843 0 0 0 0 0 136253.2332 158142.4007 0 0 169728.2045 0 147834.4035 0 211417.8512 84089.49233 81487.54284 0 0 0 0 0 0 137380.4476 193678.9714 148030.0843 203653.7052 0 170556.373 169609.5129 0 289496.6526 152950.9768 46421.99623 64013.84804 267346.2209 271170.0174 95965.07497 300093.8939 167.033_128.1 C06381 Methylenediurea M+Cl Unique NA 167.033 128.1 4 167.0369_211.2 696288.9954 711328.1348 402222.5591 1478498.188 1363346.036 839490.0426 2065821.623 366792.4313 219866.988 214973.4768 468775.8986 2077860.87 288945.5817 262572.6105 909645.7407 206440.7169 870800.2784 247195.6695 499359.4858 542568.0572 413004.3267 312448.8484 362984.1746 1191198.077 426730.8658 467890.9658 238270.4164 258828.697 266913.6285 454628.7698 453029.8424 320348.6861 315510.2956 445368.5033 280415.61 336586.1096 760871.9331 361299.6709 327361.6608 284333.0356 263786.7658 395667.2788 328558.4434 283272.6605 390159.7194 231948.2727 418218.6957 449756.2773 541772.7759 1238480.94 1374269.954 1546681.01 246389.55 370014.1301 385944.3825 563508.7946 901301.1707 385017.6988 283153.3933 1565224.013 330052.2952 655479.9743 470322.3533 494780.5834 610853.6242 707637.9616 3386162.754 233434.0145 281332.9885 176437.37 345779.7967 297497.7105 493840.2171 568224.9305 265097.9877 659422.4226 418599.0987 317315.6809 448644.1742 362137.9406 454273.3112 320574.0002 336054.5934 568499.8259 540909.2184 528733.2788 530503.3068 217538.5905 296394.3972 324392.0614 170887.2188 366107.1321 0 511932.9388 690923.4487 833193.651 714831.888 1073811.666 276351.1427 566977.138 822470.2292 937947.2732 173284.01 315865.3705 672417.516 2307608.529 210724.7816 725557.0709 203080.6692 636563.4245 351837.0065 223954.1162 1099508.837 232386.8261 107327.034 373946.8715 415202.5857 923930.0185 288413.8407 402014.5779 1070214.875 1454289.686 382149.2351 187091.243 286550.745 361630.7926 376074.1881 369366.0272 254944.5116 521911.2237 481158.8842 757943.772 94188.48295 838222.1954 600006.099 330359.9165 219839.7233 772987.7618 449444.2526 643770.5562 0 645233.2557 1089240.131 1560415.006 1206077.912 502021.8135 600324.7755 370228.3904 265201.0265 565188.1514 478977.4999 605386.2838 957607.7548 248408.7206 184714.5476 249393.5315 210000.1097 410413.7288 945911.4026 484334.5827 309466.6708 177228.4098 231186.9951 285965.3813 184290.7049 967926.9463 236129.0926 652697.2312 911563.4146 66614.98297 249644.491 266907.551 331349.6816 2175209.04 1284133.599 567185.6577 743698.7485 267096.8368 350221.5067 1604897.873 247513.4677 1030996.837 92271.89956 195088.8517 417865.0931 369131.3858 273897.6747 523728.0045 1019406.117 855174.623 1098523.965 167.0369_211.2 C01819;C15389;C17193 Indoleamine;Indolamine;44-Stilbenedicarboxamidine dihydrochloride;Stilbamidine dihydrochloride;Heterocladol M+Cl;M-2H;M-2H Multiple NA;NA;NA 167.0369 211.2 4;4;4 167.0374_113.7 927528.0668 604943.1289 189220.021 497664.1 186480.0204 453322.389 738368.4618 322570.956 303468.1156 306578.9995 765723.1096 406611.5608 683382.3174 381803.8661 434569.1359 476562.196 568881.1592 516249.4738 387621.5619 255485.0554 660973.6098 673104.3421 735228.2613 604387.772 557662.0088 290702.6502 165770.5723 610438.6181 637846.0912 539466.0487 435253.6521 581621.4566 451789.626 400612.9868 238244.9287 322705.9232 214441.4676 522784.0446 618495.9953 657599.4293 358585.6318 795059.6737 649284.8399 651008.7143 784828.9922 510986.8584 320763.0036 418768.5674 685148.2308 620343.1051 730347.031 454833.1778 494132.5899 572899.8857 641474.5041 572754.0401 614531.6035 209361.9781 497031.4612 785133.2832 533573.567 580028.2778 463218.5322 1155687.982 724541.033 339723.7406 506547.5008 597903.0711 399800.1806 506810.7566 283411.4609 433232.4436 185003.0202 474216.8762 462331.8402 685314.3907 564249.1351 293854.858 591526.5326 445728.074 589322.0329 621789.3303 528907.7326 627748.8178 479491.1648 447513.0767 342021.4958 422141.1498 527099.4924 310001.825 266453.6294 573619.9407 410621.492 660672.303 382180.3877 328143.8489 323495.1368 316855.0025 157570.2213 596575.9319 494524.7194 722158.1227 553310.8771 644036.0087 340067.6442 462460.4853 395293.0596 835923.1644 338544.1762 572750.951 579997.6961 479617.5512 463991.5328 274615.965 394890.9502 221261.0763 436360.4748 705721.9017 265827.8006 472675.1806 508048.0409 572616.1167 489638.7713 471437.7368 202515.5188 427891.4449 262820.3575 270244.6211 720238.5291 544571.3808 635339.9944 583825.1152 583897.5188 694534.2453 727934.8548 503928.8132 486978.3869 559304.6207 781535.477 705850.7522 180639.6514 405133.9687 666876.8588 621783.9616 601611.8732 447489.2282 372310.4399 477077.0953 472158.7312 330771.6157 185085.9181 294342.633 224855.6764 621892.7468 516293.4169 304619.0032 273960.3747 597370.211 424838.6353 523949.571 766685.3035 749751.3168 617937.2282 682503.3013 412272.9353 687915.4753 464088.9694 783474.4225 582241.822 396231.2497 386809.8091 335022.7485 219735.3374 348655.4308 542055.9364 395860.8923 315841.8425 347802.6008 745734.0719 804338.7334 807501.8885 425334.5448 634118.3227 414457.2885 654639.1501 813695.9284 538253.6837 242105.8527 385037.8039 806766.6324 597531.875 167.0374_113.7 C01819;C15389 Indoleamine;Indolamine;44-Stilbenedicarboxamidine dihydrochloride;Stilbamidine dihydrochloride M+Cl;M-2H Multiple NA;NA 167.0374 113.7 4;4 167.043_101.9 551096.5818 0 204393.1961 80281.12672 509980.266 521823.8958 218544.3155 333795.2188 1006590.01 613150.557 783474.2019 2346500.527 5267413.709 0 440233.5607 1327323.635 1006192.385 177625.1646 405121.4408 757052.7195 446081.5075 646273.1778 1997318.299 986149.9315 505068.7157 541687.5826 2196978.064 660705.2161 1088298.15 851142.9858 1140429.618 598561.7203 1152855.956 1259736.683 503147.3181 1817555.998 1956787.437 2371246.931 513132.4345 674597.2475 1011532.041 1143904.994 354136.7149 672118.8176 345956.0152 335445.8577 0 0 0 527781.6236 489707.9508 444135.7058 459990.5079 433879.9732 679372.3349 545420.6701 768477.2043 591221.4543 551730.4994 2043150.582 755426.1744 717704.774 1011241.785 840045.0082 841183.7494 611734.897 613918.8731 1078442.767 531891.9395 1423871.175 742949.1762 627381.4996 553833.9642 554490.2022 738201.2669 502212.6336 542020.549 734290.1106 663163.2829 667738.8696 821753.6786 644093.677 532577.5572 2049315.773 720040.1679 6588729.755 859457.5642 524260.5942 502293.9924 713185.6865 615808.771 793582.0535 691163.1505 476557.1998 518889.4989 417074.8547 542881.3141 274879.7974 359679.5421 243633.833 383162.6163 285571.9968 792033.5715 278421.7726 4082954.094 394086.4064 726676.0302 255592.2333 506287.1211 1099645.275 2270876.672 458365.1548 734581.0412 698004.8093 595035.3212 537166.7377 434196.1451 419238.4799 855094.72 852113.8644 281736.5753 303363.2421 1209614.03 764421.9976 2557887.85 814108.324 1034538.47 637227.5352 2847715.304 3358332.256 671518.0518 932482.8265 1529599.451 248768.5924 2967344.962 433401.5939 538089.0504 526145.3777 639829.5246 359778.9531 164305.3721 253656.6654 100338.8477 93404.38202 209789.9293 523852.3768 302027.4607 0 260169.686 242297.7696 690162.0854 114745.0704 429248.346 541967.879 953958.5774 1014988.672 1199283.459 3702856.735 1248455.204 2675212.595 1083225.329 699484.84 936653.1102 1519323.359 1002229.502 1512220.368 681169.8659 192315.9898 251309.8084 793154.1658 892958.5316 1981995.907 339254.546 833048.229 1616721.914 1115333.913 836029.7587 833531.8845 418587.787 878217.1096 3395842.606 1307706.993 839450.8299 904383.4134 1034137.976 514559.6708 451529.1031 163295.3836 499524.4752 0 587728.782 167.043_101.9 C10523;C10529;C18363;C19400 Psoralidin;Sojagol;Firocoxib;NN-Diethylthiourea;13-Diethyl-2-thiourea M-2H;M-2H;M-2H;M+Cl Multiple InChIKey=YABIJLLNNFURIJ-UHFFFAOYSA-N;InChIKey=GSAVLDZAGYKJSO-UHFFFAOYSA-N;NA;NA 167.043 101.9 4;4;4;4 167.0436_44.4 0 0 0 0 1164978.654 1194738.547 108032.2914 660943.8587 790908.7843 0 254225.7308 1059147.699 2396639.856 381638.4226 302002.6917 453442.0788 579497.1861 0 101792.2536 0 132605.6275 0 1231780.454 1108494.931 742836.426 1209977.946 517359.2452 725890.8738 550690.6491 331591.8765 371366.676 230576.2114 305275.6954 0 0 2997198.72 2241155.39 436494.661 0 280041.2909 0 386841.7708 186482.5457 216110.754 988148.7679 1147548.339 0 0 0 120748.2571 147552.8985 58617.67928 132640.3932 124853.9894 291801.9465 106039.4367 392529.85 143856.9267 508198.4688 1869748.121 412226.0809 581823.3757 493227.1531 401892.1818 74871.82717 313607.7023 112152.3733 133221.8035 388981.6214 314154.687 289846.8586 236085.5294 110497.0752 232727.1198 727762.1473 487885.9239 148597.6202 119151.2913 405145.8802 508526.4684 344846.5536 195952.917 529207.6542 1678226.493 92121.92711 4296231.579 596714.8431 150668.8945 254381.3072 1021674.149 72126.38469 590879.702 450303.6755 504964.852 170355.0845 150233.3149 305970.4761 471467.0825 199843.7975 299531.1203 234727.3785 215310.513 416379.2085 288538.4997 787141.7071 220872.2293 522256.2845 204450.7955 327209.1222 4645153.532 385713.6749 253617.7431 476659.8301 253751.1109 319235.6327 358209.2371 444529.3417 496878.2964 285392.2742 371766.5159 222796.5362 213323.2398 254356.3777 305937.8866 731667.9029 369217.6573 408218.2141 235464.3866 533035.1449 395659.335 559984.2707 322733.1685 635284.1053 332325.8919 1016678.388 372243.9913 439308.7124 330697.8288 206733.8479 270443.9273 409855.5711 656636.198 180275.9059 288765.5038 246881.2748 30849.42952 0 121501.0608 76591.81212 0 117218.9313 0 0 0 390509.9108 769462.3707 229840.4718 92342.65143 183452.4424 2863077.497 672700.4505 386917.5804 909775.0577 269642.1356 96787.3124 527157.3202 135914.8544 0 0 211346.4333 498977.9393 238052.4725 0 989750.1603 1212856.656 1693732.371 632664.5877 0 148767.9616 1242604.402 1022550.171 747415.035 430754.377 569833.3603 1024120.456 1250955.578 806196.4123 138970.9588 0 174578.7977 483707.6558 167.0436_44.4 C10523;C10529;C18363 Psoralidin;Sojagol;Firocoxib M-2H;M-2H;M-2H Multiple InChIKey=YABIJLLNNFURIJ-UHFFFAOYSA-N;InChIKey=GSAVLDZAGYKJSO-UHFFFAOYSA-N;NA 167.0436 44.4 4;4;4 167.0553_96 0 209463.4825 205441.2623 0 186209.5096 269768.8027 347899.3704 221303.4517 197528.8231 177226.3627 213616.008 254972.2332 613189.2436 284457.1142 169190.402 307505.0297 66596.93395 127777.6452 144978.7845 198390.9293 202422.1946 184842.0113 261092.0568 243584.2339 288046.0201 305156.7088 424157.613 240123.372 205599.268 218813.2366 390123.0723 233333.5081 425811.7264 156448.4719 377109.5081 402547.8604 295180.5851 345460.8817 303778.4695 462957.4812 425635.0652 118060.4361 508903.7861 203852.1603 393113.5917 436327.4438 205766.6014 213401.1881 235530.7484 411688.067 250530.9991 204388.1191 294887.6341 292534.1282 131516.4782 267445.9242 164299.5881 400213.0196 408043.2862 453812.5412 338735.6522 163026.7548 429990.1627 303764.2723 235883.2737 346453.0568 305808.3297 254605.4672 647393.1094 102239.4688 193000.1157 162410.8082 237820.3703 245186.2797 266159.4442 430668.8104 318974.8327 153458.5599 266707.526 205000.7462 311272.5501 108255.8282 451102.0075 117070.8717 309981.6442 626134.839 166689.977 145133.323 188931.1801 296168.9505 251798.3 119833.7793 117040.2588 336995.511 275459.8684 134970.5737 116348.3332 287840.6646 209735.8758 96759.10799 200744.135 105254.0882 321934.3059 262341.0833 150191.3419 420078.0551 146182.5284 317674.5585 297755.1067 535612.5099 494659.2147 308315.0991 264810.586 332896.0649 309283.0842 313114.8481 347209.8512 219270.0015 140753.9126 409804.066 243362.0377 228063.5828 223074.5269 155077.5728 362493.3251 411781.5748 228511.9952 130573.896 325735.086 219339.1189 398391.5112 304651.5325 604726.2389 261406.4653 338820.4199 185746.6645 319513.1514 283938.4214 291933.2363 92775.14953 72327.95346 268968.1893 113873.3437 238682.6485 230625.6961 392157.1746 206740.3189 0 171102.2796 375107.4161 334942.8242 173293.9413 274458.7475 144710.7598 460571.9678 241885.2983 563570.1798 201949.6532 228275.6027 247210.4173 239008.9941 395177.4405 238785.1757 342021.8587 255276.304 183774.5756 204688.5894 277368.7527 76670.70667 273837.4776 148507.2469 71416.28644 218043.6962 119757.7584 398990.4118 382946.9203 131556.0272 165359.5617 354285.7137 169478.7722 203646.0573 510258.5479 226219.8437 353829.6517 506684.4139 451787.005 227409.6343 202929.1791 368173.4423 213149.7298 304888.5223 167.0553_96 C00757 Berberine;Umbellatine M-2H Unique InChIKey=YBHILYKTIRIUTE-UHFFFAOYSA-N 167.0553 96 4 167.0596_20.6 5024153.379 5195430.915 4267107.91 4167960.468 281486.3843 255634.2791 0 57190.63552 1705081.687 71082.92412 175736.7535 256599.9505 1011119.882 0 141073.6375 138478.9424 266208.113 0 86734.93084 0 101198.8314 379162.8777 65713.15868 304130.1231 236608.7736 340452.4665 530404.3551 329259.3156 0 0 383124.0783 0 935828.2792 1008261.54 155696.7426 1399256.284 24693.43497 0 0 110920.4695 44408.26216 59721.53584 31966.03323 29874.63902 233022.7199 198549.2943 3809050.235 3456542.339 5163825.994 6005579.132 4789926.271 4769052.708 281510.8625 281922.0332 242440.4253 169484.4166 428533.6438 215832.1134 201034.9361 331877.318 168981.3622 148366.7763 418100.0551 217411.1648 1924122.776 194170.2662 410584.0398 206617.1366 421692.7431 186881.6541 349405.4632 170753.0502 253704.5149 241359.4615 224627.0504 646708.8173 366749.1315 265884.9581 178840.2344 272909.2715 389438.3732 192244.9657 168072.1039 288943.8632 262423.8873 610330.324 286465.4868 391804.2897 175139.3436 153562.6396 194000.3346 240868.8239 334015.4764 321528.5177 3330139.496 3604555.651 5373633.231 5973655.419 4480314.179 4187212.468 171473.7017 144370.4167 259063.454 358842.0859 955401.4642 240611.9197 182346.5334 113568.003 106120.0231 1354118.21 354021.7905 107607.2933 136074.7448 140582.6693 364203.7172 149579.271 141267.9605 77652.97259 271325.3136 162262.9716 140316.0113 131671.4785 169448.3034 75819.64834 428327.5609 420445.3092 57619.93543 558872.9183 1572122.597 1281516.645 227781.4569 333223.2642 572969.3051 285763.3435 452345.6322 76336.52388 165513.7939 123585.5241 95992.22987 91189.57797 213752.4363 223134.7899 3805602.738 3376596.445 6210768.562 4708725.114 3545788.991 4043559.386 147223.8968 127427.6854 128103.0871 55993.34606 377426.6539 551252.9437 572875.3385 113638.3712 240111.8629 125655.7841 216243.5024 238272.191 182138.1839 219435.9515 160213.7828 201162.2726 123914.4781 657522.6143 110500.8622 126431.5255 109901.7845 171242.6024 151509.2268 259721.8699 318628.2151 158782.3787 279016.0535 291379.5563 120986.2021 291295.3367 286942.7297 127194.7656 879498.4985 127918.5278 385082.7418 393760.3212 202933.845 177206.7317 181409.158 3171423.995 3433799.955 5048574.221 6290164.54 167.0596_20.6 C00077 L-Ornithine;(S)-25-Diaminovaleric acid;(S)-25-Diaminopentanoic acid;(S)-25-Diaminopentanoate M+Cl Unique InChIKey=AHLPHDHHMVZTML-BYPYZUCNSA-N 167.0596 20.6 1 167.0648_25.5 15678648.54 13384913.01 17016938.43 17665805.1 56656418.79 56543274.56 23204163.67 22182438.09 18722616.8 25936591.06 24514105.19 21288343.04 20060391.32 30250102.13 25609219.95 23545765.03 23429580.32 24463464.29 20594539.77 24283799.69 28139408.71 32072817.32 40794518.09 36931151.25 55381468.19 50526024.57 24942431.21 22890444.26 26852023.42 24091746.63 30260737.96 28169307.81 24023403.87 25119171.04 17956295.6 27577071.65 30506846.35 33314220.77 26583287.12 24174349.74 38069517.54 37494494.14 28846657.69 28879700.69 51824295.44 54237772.08 18098197.96 17722467.07 15807592.1 21253202.28 52474344.14 52752217.05 42674530.98 47629069.2 25879029.12 19071809.59 17801944.87 16117006.13 11802061.41 18968400.64 20548083.47 25732412.22 31883568.88 20691294.74 24382202.87 21050103.44 19264397.17 24642074.69 19032951.48 24464063.81 26553894.79 30180093.86 41734618.34 38825428.58 23286535.89 23474315.9 24110132.87 23248684.91 24894195.88 20771694.74 21311946.57 26571379.16 27165266.99 26331599.85 25773444.65 17636109.19 23667435.94 23797844.87 34400539.87 34845712.43 29698126.17 26655163 54598864.61 54911118.12 50521753.9 48648425.84 21663096.01 18138363.92 32893190.98 30639251.72 46997869.09 46991683.38 17330546.26 14826538.75 20633952.24 30801903.38 24358819.24 34208545.24 30528577.82 18064595.62 16940154.54 19242331.74 34434892.24 18821258.85 15313611.26 23383090.84 22461795.67 25166387.85 17298960.13 23760083.32 46955649.85 43306880.84 32465787.88 31748253.31 12997469.26 20510419.25 30886392.24 18695579.42 27280587.51 14036362.84 34912677.23 22219890.07 22603239.01 29154879.76 35314132.27 30085393.32 26757336.97 36569742.16 36140373.78 56131443.6 56974813.77 55455903.38 30406307.97 28416203.51 20400144.32 11160150.14 9105373.421 9392019.929 39502576.09 34036888.95 35174966.24 23115005.85 21571394.01 23519630.99 35101902.62 38734588.95 35747668.94 26290356.62 19663140.88 22995968.35 49740028.21 40735601.83 37497149.71 34925391.47 27863843.49 32263395.12 20879513.58 31965997.44 40153029.65 35158432.02 26275495.09 34509159.93 23457396.21 14605253.8 40360761.05 35485692.15 35976052.9 28667198.2 38554906.23 30256068.07 38396600.74 35370098.28 29680481.39 31251829.54 36964582 43901801.91 42527750.56 7775411.23 7704250.802 10972458.31 12653486.7 167.0648_25.5 C03032;C14114;C14411 Cyclopiazonic acid;alpha-Cyclopiazonate;alpha-Cyclopiazonic acid;CPA;Tetralin;1234-Tetrahydronaphthalene;Dicyclopentadiene M-2H;M+Cl;M+Cl Multiple NA;NA;NA 167.0648 25.5 4;4;4 167.0648_280.2 2203470.491 2259270.721 0 173341.7523 1900964.743 1948297.607 1725357.687 1966486.778 2126158.592 1593583.317 2418372.822 2858859.612 2835716.07 3144565.221 3157247.755 3187916.856 1625165.739 2086631.516 2044090.298 2747350.662 3492728.163 4781045.095 4789117.223 5017183.14 5988918.841 6214045.036 2810625.889 4454222.552 4975168.551 5004108.572 4420584.176 5586325.831 4734442.533 6359909.133 6984782.62 5481094.411 6791661.503 7100841.444 7052770.801 7565406.106 7393707.639 7452899.445 5910042.011 7986847.374 9260098.59 9762821.591 9413403.5 11013511.09 13251778.23 5097357.651 12815492.79 13614994.94 12442999.58 11170972.02 6708196.2 6200002.339 5132861.97 7945003.731 5352441.963 5162569.484 8840570.697 8324777.373 5835247.867 4975001.003 3068574.443 3358021.116 2895047.312 2831332.806 2700729.383 2771095.172 2677215.157 2723220.849 2993369.908 2846641.052 2769063.039 2750741.653 2731476.867 2866309.013 2717735.429 2681262.213 2697536.805 3164082.459 2893194.616 2876561.149 3357228.151 2334878.528 3565846.546 2852631.637 3442232.564 3443006.406 3373454.936 3284868.475 3808274.648 3757963.741 6357470.648 5238169.227 3182651.488 1371773.647 4329399.46 5056737.354 4638494.562 4776906.046 3269843.186 1796821.65 1492658.729 3419975.958 3708672.365 4214797.051 3770957.671 3809454.727 3792397.555 4113922.508 4447193.738 5670023.975 4654760.986 4170683.128 4907867.059 2005302.923 2369192.047 4461262.56 4022019.682 8746743.192 3980784.161 4358650.204 5272068.817 4827814.906 6211472.729 6505727.419 2404104.359 6118517.608 6156554.042 5661026.437 6171253.963 4877886.373 5177137.381 7354458.217 7325371.01 8478358.02 7649216.843 7053753.432 11175572.78 8134967.267 11770719.39 12816287.36 3920869.988 3324128.988 5293568.288 5702054.336 4292406.688 4135358.429 2556533.334 4093503.104 4176893.465 3923776.877 4312286.497 2980441.247 4130583.745 2869499.071 3563145.194 3478765.813 2486128.805 4122771.755 3261463.414 4682836.021 4257970.787 4554570.019 4659020.673 0 6148447.999 4352707.997 3337131.304 3395295.57 7039322.205 3662392.589 4563304.08 4024706.113 5343767.899 3014310.616 8216485.237 5609470.147 3247881.76 5524001.322 3511873.891 5792575.278 3650560.867 15392263.69 16891775.34 5098718.925 6490416.114 3851810.964 5481632.974 167.0648_280.2 C03032;C14114;C14411 Cyclopiazonic acid;alpha-Cyclopiazonate;alpha-Cyclopiazonic acid;CPA;Tetralin;1234-Tetrahydronaphthalene;Dicyclopentadiene M-2H;M+Cl;M+Cl Multiple NA;NA;NA 167.0648 280.2 4;4;4 167.0706_148.6 340116.7656 220965.2061 382665.9891 245699.6067 304110.011 334057.5571 445591.6868 223320.2774 273787.9311 304119.1669 135890.2212 224221.8483 192052.5638 174457.769 302829.0422 184233.418 134811.2546 140099.0779 172654.9134 311026.1554 294314.9057 302444.494 159436.3566 148613.2144 301855.3686 282631.1081 260899.8454 253529.6252 103229.9512 291213.9139 270925.8513 440159.0858 280604.7911 520398.6065 301861.6632 180231.9999 221405.262 161967.3931 162359.0943 184714.3893 192650.273 350159.3666 286901.481 210329.76 183223.9791 48260.16563 308074.5194 154533.0815 237524.525 238679.2645 195978.3267 312991.9647 326625.3129 222424.4316 252495.7199 296456.7065 240481.8531 305790.0873 217803.3484 476606.7239 254052.8093 278927.9222 325517.5144 271694.5097 229754.1449 489077.0024 211266.7605 202701.4126 240297.0505 274544.5393 257502.6845 386636.3237 186091.8943 473570.1962 142930.1367 81285.06372 128863.0957 302025.1999 111395.3471 182860.7304 280393.7971 187666.2771 237083.5192 213323.6647 166680.4967 121101.0459 195645.6819 120630.0535 183497.5366 505445.7687 98444.92094 185058.695 157311.8508 275902.2453 307535.7093 156416.321 294154.9812 573507.9716 396538.3633 124435.1661 222406.157 217665.2098 136385.6973 157574.7677 248216.3632 252962.1626 130657.1461 303478.5189 284327.3615 301144.9965 354467.0291 152772.9817 250741.3599 360886.4552 422088.0451 419827.3053 209642.7 290557.5529 236438.2708 262639.2637 300350.3597 102449.5926 299342.2272 231197.1764 209851.3435 341885.7153 218999.9308 209090.2986 202014.7093 122078.5025 227794.3095 213266.1542 254032.2536 198446.4952 401298.7191 242595.3063 196904.2504 127265.1032 172932.6448 249440.604 170432.2822 151258.357 182549.6536 151074.7208 259585.0068 261575.9925 268991.5459 273024.8363 201323.368 127338.2904 290945.6375 230682.27 70030.6877 238535.0646 241071.1352 230445.5654 195601.99 245939.1588 225009.5937 244402.9059 238311.9678 205243.1405 129808.4704 347440.3512 214012.6733 219923.1286 317656.7415 251466.088 257498.6557 196980.6785 271438.0912 238686.5413 151778.6766 266745.1789 146900.9843 363725.3476 291382.1625 185732.3712 340155.8628 198212.9037 331746.2213 296150.9922 264802.8397 236739.9048 216398.3415 139547.7405 399182.7079 463455.0149 369854.2444 259169.5545 187425.8303 167.0706_148.6 C06459 N-Trimethyl-2-aminoethylphosphonate;2-Trimethylaminoethylphosphonate M-H Unique NA 167.0706 148.6 3 167.1069_180.7 428552.7457 1221578.363 807225.3119 816441.6532 574532.492 390262.739 395733.2861 293739.9282 285676.244 356714.9835 264708.0435 375952.9696 303980.8536 245890.5957 325570.8499 219147.6405 256215.0826 261670.6105 245174.5884 226501.3251 288494.3963 336659.6787 263736.9824 380895.6593 312234.3262 318341.9614 195244.1377 404377.5315 378548.5644 311856.1148 314623.4749 223199.8268 248228.9521 166411.0529 300254.4478 353457.9968 223468.8075 192299.0046 370609.9493 278504.1554 332055.8773 422943.4756 255191.5908 241097.279 172099.7883 282340.8842 881588.4882 727361.5501 1409973.214 1082517.332 892494.0127 913665.1364 456390.861 485070.4497 504816.1182 328952.3208 344959.7732 387804.578 232971.6723 336430.5328 225965.7647 566800.4616 431008.505 383140.6168 499623.9733 376999.9481 323939.2032 379853.3499 249652.5232 256854.542 224894.8048 441124.7877 248049.4644 201459.681 228380.3185 210551.2733 367688.042 233525.4821 297886.6519 302599.7299 247777.1865 336909.2437 211953.9497 278610.0845 236847.2731 304385.375 184860.3356 141322.9126 274989.6775 296205.291 133050.6456 214986.0227 248646.3404 212253.2774 902394.9646 1021933.529 922357.7436 1044739.309 825745.7752 1029531.534 435307.072 211709.4599 267178.3328 223521.1304 360503.1451 526541.2717 358328.2938 307503.7512 475845.7842 331236.644 472778.3352 427945.5264 457030.2711 333344.6852 357170.946 370923.0104 169614.1998 347240.7438 154898.163 250525.2219 239450.5359 361642.2343 202688.4542 364672.3361 235420.7743 151116.5528 245528.9981 342424.2015 287491.4682 186259.4264 133219.3655 296282.9961 397711.3181 220507.6273 269200.4756 325476.4627 182408.5164 525620.456 298180.2333 399606.0654 301441.4727 173085.8284 772174.1394 734896.6666 1033193.219 1082503.052 771263.7145 835726.1225 307583.3624 305078.7944 277246.9597 430541.5127 381096.0461 304913.0162 278376.3449 314569.0071 256705.3153 379759.6913 348652.1328 182796.9247 234056.1604 328726.6703 246074.2378 450956.882 320583.9544 361081.1106 422918.4153 212910.8267 359481.0638 212701.4937 261363.6498 324199.0002 242388.9642 200396.4275 207469.5194 282382.0331 280041.8928 350114.0874 374389.6247 425636.7056 329270.2608 284726.5627 241819.3759 210660.497 220280.0235 262779.3486 96080.39341 752516.2565 828284.6721 1446209.341 498919.4607 167.1069_180.7 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 167.1069 180.7 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;3;3;3 167.1069_77 4203925.929 5605379.976 4893553.963 4526809.956 355926.4116 172843.9861 312747.2598 179037.971 305320.4025 140575.9179 132146.1436 135546.2705 66220.48398 204448.5475 184336.7364 215673.1839 54179.45561 171410.7813 168854.9121 16696.97242 227025.0991 302930.7238 233539.1639 41116.17997 289816.2354 169243.7778 156190.7949 146680.5315 263935.7063 234557.8966 255026.4398 230225.1448 294082.2097 219147.1175 224051.4943 325222.8436 190423.526 169544.5274 191123.434 172329.5989 261223.1862 351847.4643 153075.8529 156751.6251 249036.3018 318318.4069 4136388.322 4493811.603 5583943.411 4982941.227 5938429.538 5820369.517 309939.9221 201705.8555 281521.567 394072.8254 341427.9969 337386.9373 349813.2613 318372.8343 248216.4973 294747.3988 339421.9115 291749.7136 448624.6919 270058.329 151842.9839 312888.4587 276953.0048 223384.8592 280801.2221 309196.3161 183065.0563 264901.11 236426.853 318678.9809 280062.4934 307442.3514 286126.8967 243337.2864 294829.5631 209433.4301 123531.1797 325282.1421 243462.9716 263545.2108 237785.0033 331348.0462 211564.0751 201265.0195 210154.5253 193108.2394 327162.1672 265265.0342 4974461.793 4126850.377 4284169.943 4978154.37 5497176.767 4167701.44 333634.6425 301064.5978 240304.6895 363209.396 689606.2074 131308.3722 353765.1206 283522.1988 298473.7517 322307.4151 168799.5488 203033.0292 449657.3273 166544.8947 171801.2963 285037.1383 189708.4798 250842.396 356198.7083 228469.7153 264773.3823 209327.5218 248920.2446 191418.0325 343298.8953 278351.5745 331765.0643 189814.5487 105478.7703 445613.3383 253613.5592 234137.4795 251746.748 279809.329 259205.2306 312698.5025 247162.7304 214910.8922 275155.6749 133498.9238 316353.265 198740.9314 5007085.793 5015628.945 5272602.331 4326210.368 4661782.106 4581594.055 157407.0885 260832.4836 287948.9769 187571.5857 71404.17299 128925.5921 269935.078 270798.8663 170499.395 92314.79865 79405.7094 266676.1288 155623.0025 298799.8563 162664.2282 201424.4891 91044.91408 305124.0079 254947.246 281192.0537 231939.977 206830.7998 187358.1833 226469.6104 195029.7884 197853.8601 352206.9618 153159.3983 199563.1851 187803.9416 89707.99026 107969.3377 194321.84 245845.178 120104.4923 212955.2376 185014.267 157112.6073 241639.6067 4963212.973 4595408.7 4463495.842 5009798.573 167.1069_77 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 167.1069 77 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;3 167.8359_29.5 858062.5388 0 0 0 157344.5253 803044.8757 1207360.113 1393003.699 978695.6416 1130256.317 2085713.85 1191275.74 1797779.856 1384856.089 1194805.881 1730138.699 1610449.807 1438467.09 1529848.969 1491142.767 1049482.021 1381194.17 1197164.415 998621.8271 1507148.686 1063688.393 752526.387 1571450.321 1798574.206 702894.4942 1325600.051 1258099.255 1573067.217 1340402.185 765712.5449 1381588.281 1715578.364 1460171.37 1272660.816 683534.6511 1301530.8 1290764.776 1382887.375 990824.1977 1798886.491 1192058.445 0 0 0 174054.3238 722044.2991 0 1434838.364 1770321.6 1106110.451 1643495.162 1291462.276 1134727.833 1007349.415 1374496.743 1410007.814 1424626.865 808204.8808 3573028.269 2030271.146 1244853.218 1682865.952 2071313.582 521968.8342 962929.6147 1342899.315 1283017.53 1274504.639 1106023.046 1328919.649 1189149.066 1162739.903 1209531.77 945477.18 1498319.432 1345329.75 1401078.64 1222327.18 1300286.564 1314873.023 1956167.63 1367127.812 1077088.934 1496803.336 1543946.006 1178188.555 1266161.815 1030741.2 1537445.193 0 218407.1633 460703.5413 0 0 0 1207972.61 1523295.714 1499052.861 1237330.536 1397420.633 1113973.18 1537153.152 1728691.715 1596347.548 1422890.3 1686526.995 1632712.822 1231883.429 1708147.815 1409641.391 1586468.942 1274594.771 1677403.229 828272.3556 1183559.361 1540565.457 1718143.867 1672335.134 1088598.068 1916214.818 1139273.446 1766378.755 1279393.735 1411100.509 1555810.351 1399087.969 1385036.247 888247.8669 1367303.09 1820187.952 988263.7186 1689738.647 2313581.345 1350470.087 1861080.074 1092000.818 1129695.024 0 0 0 0 0 0 1490669.62 1535636.655 766850.3386 2587911.541 1434655.681 1397627.285 1747624.261 1246889.448 1432726.5 1631072.999 1004923.336 1619051.188 638720.3719 1393217.935 1001285.442 2112855.575 658147.9353 1285620.404 1071546.502 1598345.709 1297822.499 1401379.576 1288526.664 790891.0659 1816014.425 1272961.082 953750.9925 1393005.07 1235319.432 1311506.324 32423.4591 1477934.276 1147290.649 1758739.224 1445271.062 1435795.306 1628532.012 1062879.85 1411773.403 0 0 100728.1873 107200.482 167.8359_29.5 - - - - - 167.8359 29.5 4 167.9909_171.7 231656.544 0 0 0 0 263102.8289 467040.7049 501192.0251 390510.3884 505383.8609 513730.1205 495171.0001 494608.8151 563978.371 622240.8478 504437.8669 559512.2904 670831.6045 555846.8975 614689.5974 639295.7976 579360.1272 763095.0846 557107.2208 707881.0335 609103.8232 569905.1973 494561.0478 600624.6168 0 520366.4424 539872.7259 610160.3837 523882.5205 510498.6423 239196.9382 508785.0302 592921.0453 758847.7985 470743.176 636589.0921 504289.8883 516687.354 651840.5737 599085.7063 576165.3931 165234.2005 200220.2802 75693.12555 231324.4164 182684.6517 195243.2149 294879.85 368601.5519 372334.9733 502067.5684 556911.873 631233.7599 646136.4793 641489.2676 769299.694 734645.4804 542887.7547 496881.5414 412725.2897 604517.3599 590443.1324 379194.8748 571376.5586 647803.0345 383634.6117 587562.4129 931056.611 638865.2877 589869.4095 482510.881 552710.8589 526829.4256 544438.6082 348797.6963 517801.3133 487897.0635 518462.8681 511717.5423 611528.9968 522799.2898 585925.9796 559146.5208 602463.4433 530538.3555 606777.3439 543584.2171 646519.3366 611275.0724 113666.7456 0 138945.4602 98720.28983 171342.5391 0 214750.4304 209115.3401 278277.8245 388902.5549 488191.1132 516477.9024 552838.5207 544236.7591 539180.4775 490002.3791 568428.0155 645300.8224 532785.1938 542549.3656 562861.8661 536777.4995 611660.2365 589311.5827 632080.3881 600564.8046 990750.4752 625620.9562 582510.3956 575203.7646 598588.0068 428149.1063 585756.5173 305799.9963 382797.7816 377045.4549 540744.7358 544758.4243 496345.6806 516953.1155 529538.3348 564761.2436 591320.086 530461.1108 514220.9169 499204.3322 661319.4467 688009.9035 208416.3456 185484.8277 0 0 205561.7285 198223.9441 407651.7037 366171.0281 389322.1984 513670.5039 540462.0512 653739.6705 616379.5442 651812.9986 550332.3063 0 640451.1779 703336.2172 590227.2963 616314.9363 642319.2241 451061.843 555236.5258 600125.8673 655714.5989 849098.0591 905868.8763 384469.4259 387115.5588 380254.3576 305069.8852 0 356059.2908 308695.7054 374985.6218 344161.6631 0 0 342010.06 466446.1047 312956.2386 0 0 317447.0871 352383.6188 0 0 0 0 167.9909_171.7 - - - - - 167.9909 171.7 4 167.9963_19.8 0 0 0 0 0 0 0 0 0 0 0 40922.72301 15963.82808 0 0 0 0 0 0 0 0 306609.8387 0 0 96496.07363 16250.2225 0 0 0 113349.0148 0 0 95917.4519 0 0 0 206018.3177 174813.3801 0 0 114404.1828 928728.717 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 56973.43627 0 0 128313.667 0 0 0 0 0 26577.63872 0 0 92179.78556 149342.3049 0 133148.0771 0 249090.9043 67571.09582 0 0 77492.22557 0 38623.46423 0 0 0 0 0 0 0 0 0 0 0 0 277555.9777 96298.48363 0 116240.3252 114772.2155 0 230869.3825 0 243926.7381 72944.35376 0 0 104384.2508 0 0 93152.47116 0 0 0 0 0 0 0 0 0 0 0 0 0 97599.24516 0 187286.3549 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 585123.4816 0 0 0 0 0 11148.49318 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.9963_19.8 C00506 L-Cysteate;L-Cysteic acid;3-Sulfoalanine;2-Amino-3-sulfopropionic acid M-H Unique InChIKey=XVOYSCVBGLVSOL-UHFFFAOYSA-N 167.9963 19.8 3 168.0173_20.8 5335602.848 5950780.467 5069294.508 4669423.639 423174.016 382599.0695 0 99391.71124 2166898.259 88645.25684 312525.2666 358625.1601 1249059.312 20532.89609 164050.5367 192447.7873 334477.155 0 141858.2433 0 201477.5705 391695.9805 140559.8931 327892.3526 361812.9129 296078.1322 757406.7033 407923.1758 0 0 407003.3064 0 1179293.314 1607732.529 161559.7126 1547790.933 60334.37189 0 0 211851.0016 68625.88553 107916.9443 69771.15162 44886.10491 341555.0468 359503.0064 4472824.812 4241400.017 5657774.63 6669991.597 5408150.098 5656797.49 437068.6955 387750.8723 319538.5273 236990.1935 545490.283 288400.2343 276361.9586 449162.311 160352.1623 0 572891.6562 296040.8315 0 243268.691 519503.7669 321947.2892 530863.9441 240887.599 437928.6777 0 322850.0676 317526.5525 270218.8594 738998.0927 481890.7041 326775.5121 225806.1816 371156.6461 454809.1957 218194.1767 200984.5707 357641.5327 340554.7814 670360.7372 328365.2433 447985.0466 219366.645 189442.8786 250792.7055 349638.6435 438618.5819 483832.0283 3813294.035 4204412.187 6180403.45 6122696.563 4679788.823 4644108.994 188338.8865 206722.8019 324552.4895 425353.9054 1259864.324 321062.6093 221013.4277 112498.6709 78386.16601 1911016.125 431966.6729 123924.3182 83419.84991 157336.6978 402194.4177 172785.6832 182269.1064 79750.73109 344246.0225 176850.9922 184565.7525 166785.652 0 56523.92753 505687.6561 507642.2485 41499.92409 566996.977 1991332.844 1563004.585 283043.3526 391056.4847 727901.7059 328120.6346 647402.9098 87947.24569 128547.8216 176450.7469 110591.5239 57560.83478 0 305186.2089 4433301.33 4261698.654 6858698.764 4812457.47 4124714.461 4489719.215 175745.1791 167599.0195 0 0 456047.4613 0 579953.4527 166282.9926 282681.9701 188077.962 254018.4587 326380.0617 197426.268 309488.8593 237369.3365 250112.8303 107252.3112 849159.4647 87242.53604 140697.623 155063.9135 216825.3676 173436.5727 322751.7222 479111.6251 186594.8205 359229.8595 322442.7624 0 345280.1761 299002.0855 127762.4192 1036958.126 139331.0574 386553.0854 443260.5042 265135.2812 210645.8361 225598.7121 3574499.636 3870469.916 5551480.718 6817374.307 168.0173_20.8 C00366 Urate;Uric acid M_[-0] Unique InChIKey=LEHOTFFKMJEONL-UHFFFAOYSA-N 168.0173 20.8 1 168.0189_114.2 0 0 0 0 681115.8386 564520.948 578978.6828 420851.6698 0 468673.564 508293.6299 520992.0051 386673.5329 643165.7042 336171.8395 712044.757 569268.5424 876009.5346 829534.9417 558238.2739 662551.9173 578548.3738 748662.3933 657972.6342 988594.3586 899728.0391 431278.4513 399247.8038 591589.0494 335974.1245 641512.1981 524135.1672 764859.4121 813783.4409 791325.0403 725725.421 327602.7684 500545.2283 566989.6484 721610.312 568578.2634 970929.7872 832183.3093 460055.6217 656748.8288 357395.0788 0 0 0 0 0 0 676083.8108 800390.3731 870619.7757 698885.3433 623941.365 527520.7127 695027.4221 462288.7922 657846.0765 651802.6745 742854.8527 430540.9932 538723.4843 452575.9409 732920.9932 996798.757 214908.8692 462078.894 568943.2719 574087.5637 488230.4655 234600.0197 558743.9646 778526.4389 601572.7228 924967.9382 489304.1603 514222.5301 813064.416 415030.7453 377055.0401 488579.2377 375357.2056 599090.4483 635177.0696 863313.8101 642232.6651 624361.955 706245.6682 708256.5645 629951.4373 464141.3721 0 0 0 0 0 0 305534.6666 472066.2934 327717.3162 797444.5171 802718.7603 670950.41 281714.9728 545698.5556 448570.7185 677361.811 391784.415 267051.9429 451522.5158 383489.8343 508634.4614 721575.1033 405057.45 815423.978 820063.6915 484787.9607 289738.7436 387348.1897 789181.3125 882783.4426 970583.7222 992009.3835 864036.9408 544701.2198 576517.2683 474780.7893 710934.0114 995951.2056 663851.7793 666618.0611 852251.9894 864630.9557 258924.6003 578156.7495 529332.6829 1099424.95 923158.4846 517756.0936 0 0 0 0 0 0 505606.8006 463464.4514 711073.9646 938983.3333 535981.2453 362061.2363 637027.5124 775566.6447 358205.8646 688122.4289 706154.4104 837269.2459 665108.7187 335690.3828 591413.108 1038157.705 295501.8105 1023579.182 812117.456 273148.1488 567170.342 499167.0253 554747.3851 607648.6917 474962.8408 314209.3841 892481 850021.672 616319.531 451793.6944 358433.7451 886704.3264 644162.3093 916981.901 693140.5185 695979.7264 300541.8277 839860.3111 558722.3871 0 0 0 0 168.0189_114.2 C02091;C04437;C06382 (S)-Ureidoglycine;1-(5-Phosphoribosyl)imidazole-4-acetate;N-(Carboxyaminomethyl)urea M+Cl;M-2H;M+Cl Multiple NA;InChIKey=RDQUQBHPMYFYMX-XIWVQZPPSA-N;NA 168.0189 114.2 4;4;4 168.0236_21.2 20821674.79 27576188.53 19318108.24 20191610.67 2038158.913 1983989.375 0 417963.9463 10277273.49 641644.8093 1194960.602 1863992.937 6808007.404 202186.8658 814715.4255 1187399.402 1664800.83 115351.0752 682722.812 0 709591.5502 2176344.155 667388.7804 1854956.596 1962917.9 1610079.088 3350083.744 2194742.328 75715.79053 0 2541427.722 85544.11858 5776665.844 6746521.225 1139703.496 8098733.329 444679.113 183504.6727 0 877909.994 396604.6819 762305.3 456889.9365 400005.123 1607442.483 1627097.38 20052528.38 16629103.27 25952710.25 30588248.63 23016045.75 22500131.23 1930886.69 1743124.717 1677321.808 1248814.957 2941037.654 1489597.973 1360602.589 2074185.396 983723.4393 1022761.818 2862686.523 1555588.611 983775.2777 1286038.622 2645175.981 1406006.722 2552712.959 1295549.115 2382804.497 1081017.058 1783280.213 1593349.914 1627112.256 4599534.667 2450950.501 1665542.645 1198551.716 1849679.634 2246753.168 1326050.822 1078445.504 1944563.508 1691920.239 2907162.379 1932041.575 2523648.656 1235876.836 1173124.616 1317094.63 1633213.635 2176705.806 2180000.135 18331772.78 18378852.4 27593904.88 26293678.89 21060451.02 20492735.36 654347.7891 621181.069 1586572.699 1831892.291 7463012.028 1158478.839 781327.476 535548.4902 314144.1486 11528410.45 2318704.449 351632.0147 693939.3271 761103.2742 2234099.021 599073.2693 810406.5125 184490.5225 1458306.877 720188.7828 744546.2728 510314.0519 879318.0804 277825.6863 2418211.304 2206809.444 82873.30174 3226166.447 12225839.57 11448331.6 1185737.037 1757221.147 5099966.476 1238938.427 2911627.769 229699.8013 782664.6548 603919.9149 347468.6023 291089.5293 1146468.497 1230335.046 19477083.63 19031841.16 26635852.74 23680350.57 18844118 19929042.31 676231.3272 605404.2204 663318.3252 156927.4589 2318032.846 170987.0635 4996182.441 713703.6574 1381825.337 690332.862 1306535.324 1600782.599 1268230.106 1506905.654 1253560.987 1203815.283 602121.0793 7891162.289 399717.8927 600088.9854 547911.7055 1014312.138 1105727.775 1619909.288 1782831.684 964623.6104 1880725.168 1999180.119 582592.2413 1804535.178 1582673.101 642099.3157 8314543.777 913479.3401 1773068.027 2266079.322 1393261.631 1335941.411 1101233.992 17398887.93 17578284.35 23266980.13 27260772.74 168.0236_21.2 C00366 Urate;Uric acid M_[-0] Unique InChIKey=LEHOTFFKMJEONL-UHFFFAOYSA-N 168.0236 21.2 1 168.0295_142.3 133901.5009 0 0 0 381768.913 225610.9335 291521.1685 187926.5714 226341.0811 298392.523 124650.8292 161227.2948 107027.5572 358323.4036 196851.3092 297652.4859 310052.3195 241543.2495 181373.9078 225671.6631 180551.8302 379883.2324 156378.4018 378254.1202 161511.9994 228132.3245 195832.8355 253654.3391 170398.2938 241081.6491 251117.3479 250964.4097 249734.4968 298755.786 204136.0704 134331.6222 94313.62929 204721.6371 220538.9011 127428.0922 232275.0275 214885.7593 336525.1138 359286.7193 171222.8786 185042.196 218284.9431 259568.5066 0 266091.9944 338610.5134 327750.814 206207.3881 266257.7138 157398.6522 314778.8057 224171.6488 263027.7625 187288.0512 111679.0235 175384.9855 242194.4194 342877.1742 271281.4984 222441.5806 249114.342 128679.0988 242525.1574 209870.7323 217854.3421 259837.0514 140801.1383 102728.7757 168559.6595 189618.6332 360587.075 299066.9971 270438.1865 341518.1352 262900.9329 213144.3031 94742.36304 159948.5583 292215.3943 160819.5486 246890.6192 29124.84733 228868.8998 259848.9636 156769.409 187493.0107 252714.6218 350160.0678 302619.9785 344857.0478 212673.9474 204952.0551 252684.2921 257736.8231 257072.2784 233721.123 110199.3633 176405.6526 170009.8097 109928.0698 171012.8491 239616.335 282896.7206 213738.5586 247425.5354 229295.8027 265857.8511 333173.1371 426137.9291 161856.7812 225052.5301 226251.8395 161555.9761 163945.3503 201816.9322 248816.4926 315508.8346 64966.23317 149610.1715 158754.5059 180270.2521 354371.3668 226248.995 315246.4301 192307.7916 274770.3592 202969.663 328202.3853 315552.2132 216407.7598 143641.7138 204694.8481 266486.1285 140859.0883 181517.5624 206908.9305 298241.6945 530281.5791 314463.839 174586.9548 156522.136 138531.5076 122415.2312 228358.6676 166754.3949 276033.3453 208296.4662 272908.9256 87381.8364 266157.6594 222354.2926 484687.0643 263921.8602 250615.4243 282254.4387 279453.9718 156277.6716 264742.9905 150230.5528 126430.1461 186506.1416 199345.0206 268824.2708 53544.51732 230564.2837 321154.27 203122.2202 277674.8561 280016.3898 334882.8944 259121.0598 270545.27 208346.3339 173671.7618 313517.008 265094.6893 199103.1809 453050.1121 263017.492 229330.1511 371926.3713 178805.1388 139887.3101 216874.4662 121063.9281 250118.6217 168.0295_142.3 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;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=UWOCFOFVIBZJGH-UHFFFAOYSA-N;NA;NA;NA;NA;NA 168.0295 142.3 3;3;3;3;3;3 168.831_22 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 419374.4085 242557.8185 0 0 0 0 0 0 0 0 0 0 251974.3802 0 0 0 0 0 0 0 0 483197.6013 0 0 0 0 0 0 0 0 0 0 0 0 0 452503.5284 564439.2693 0 896075.0318 0 0 0 480487.4636 457077.4752 318785.1097 0 412058.7265 0 0 0 0 0 0 0 0 0 0 0 0 0 600902.1843 644422.8509 0 0 0 0 0 0 0 0 720854.9275 514327.0982 0 1017947.842 0 0 0 0 0 0 0 0 0 0 0 0 0 0 637803.1551 0 46299.17217 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 943861.0086 363609.7133 0 0 20855.66646 0 0 0 54324.47352 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.831_22 - - - - - 168.831 22 4 168.8354_28.7 24851783.17 7955753.872 6681818.728 5584316.775 4170718.912 2349678.414 2888322.233 2961880.242 6790140.397 2112112.975 1919545.112 2520409.578 5081920.674 3096241.983 2172326.361 2964109.361 2336792.548 1530863.724 1405475.272 1996235.161 1528401.97 1842643.536 5130649.616 2142947.438 1992773.93 1800239.75 2000749.986 1641648.494 1830175.559 2550140.597 2098728.156 1861484.274 1976978.106 1485170.938 1007850.91 3157976.028 2662880.309 1609507.368 1527666.116 1232168.282 2094731.595 1749219.488 1680815.6 1817041.115 1788029.333 1814050.318 3689212.354 3669883.441 6653603.879 10901069.83 9891571.264 13551010.33 3337721.69 3490303.586 2866852.371 1544046.157 1783126.294 1029751.279 0 2336697.143 1840340.361 1713953.497 1484355.145 6518217.976 3376568.034 1745205.966 1853732.395 1620937.721 1931927.375 1829431.63 2436920.312 1882930.28 2013663.378 2459131.069 2089782.884 1860111.413 1163321.011 1604632.756 1809177.814 1289368.623 1231920.214 1567884.14 2098106.128 3090811.064 1110653.914 2074079.217 1801403.641 1413161.825 1658856.687 1926718.252 1163852.369 1165366.966 1741082.72 1816029.151 12070372.68 9523442.932 11441945.32 8111725.503 13667726.03 12602583.03 2274170.766 2294390.958 4052685.971 466125.804 4316952.924 1946616.863 1468776.428 1500065.947 1597444.817 4024923.016 909240.6093 856898.4106 1392600.812 1825981.955 1675708.964 887546.6371 870990.5827 2425604.474 1121008.832 1398876.157 1506023.353 1833479.762 2910355.587 2765333.714 2790650.661 769329.0314 1410491.989 1741001.575 3836725.519 4577063.396 2022964.718 1757331.228 3785792.104 3360135.711 5608629.026 1438868.071 1214523.161 1897849.433 598417.1663 1042702.979 941400.5298 912494.1906 9368709.014 10981636.59 12626012.93 11371641.99 8070909.701 6869976.057 2038097.663 1806433.319 1390996.649 1867142.525 1347179.871 1368456.972 1838908.837 2014194.215 2407957.037 2738693.009 1568783.797 2365432.791 1000990.866 1391393.031 1228210.988 1907631.525 1939474.659 1928293.778 1206872.147 1855460.413 2043302.865 1163878.454 1800750.268 3523224.785 1812839.356 915189.068 7382783.385 4008768.373 1747469.653 3837850.863 1076891.164 2129799.883 1985364.676 2334679.798 1368569.859 1649352.994 1097036.478 1521938.08 1574275.416 6764272.254 7195762.923 8413899.159 20744408.73 168.8354_28.7 - - - - - 168.8354 28.7 4 168.8568_30.5 5714279.177 12463852.43 15473854.45 14921475.57 1895252.305 2179834.042 2990746.632 3818518.655 2182139.113 2496657.369 2728988.799 2127520.352 2894888.602 2512159.037 2914249.363 3447035.331 3525853.325 3507940.058 3447996 2044276.638 3295536.398 3221962.373 4418046.291 2318619.004 2343549.812 2611212.933 2939706.707 3654529.881 2472163.749 2488759.342 2822246.609 2789737.742 2353392.086 2625426.708 2980516.425 2415743.544 1803231.605 2447037.447 3410370.311 2630892.135 2788460.541 2510277.79 2683150.079 2429606.805 2375809.73 1669725.74 8647034.407 10713640.88 13583875.88 15811331.01 14646312.06 12534053.88 4116282.186 3864907.859 2507484.709 3809250.198 3063237.297 3258649.905 3606839.509 2474237.048 3430913.365 2779643.923 2202027.207 2993971.214 2889768.925 2878875.278 2906383.077 3058366.425 3887745.803 2395717.619 3155494.693 2871744.674 3776375.685 2930141.829 2847959.12 2374296.028 2920229.444 2542706.21 1992576.446 2623897.233 2700718.29 2696305.44 1818692.043 2342068.641 2578336.297 2354896.819 3093478.633 2730576.65 2943748.464 2443213.979 2671714.029 2562670.351 2361393.399 1963520.666 11438935.93 10881440.3 14384390.73 16554243.87 11619839.05 11661311.29 3608280.279 3435814.121 2781570.098 3032319.062 2385078.42 2533525.459 2610174.34 2718439.547 2222769.536 1986422.888 3171192.771 3155636.07 2092914.524 2863892.1 3522264.244 3319078.262 2817317.839 3373443.718 2955543.05 2455867.437 3367266.686 3671395.021 2315093.686 2099063.231 3411681.374 2837004.637 3127252.683 2902959.069 2884287.009 2570965.42 2657835.14 3082294.231 2785337.577 2486136.047 2339234.337 2385484.843 2933540.564 3252004.356 2348245.788 2728511.188 1948119.69 2348536.608 13348137.35 10131406.2 15311776.46 14986425.45 10521304.76 11370788.35 3534042.563 3557022.653 2394267.625 3037137.296 4696759.945 3283490.872 2428932.437 2522798.214 2388112.898 2278160.447 2854245.886 2814611.37 1815493.329 2760268.186 1629811.315 2172665.908 2015317.276 2700373.978 2842998.34 3245018.316 2818683.319 2829205.402 2977635.157 2497658.357 3123900.735 2561666.908 2401911.94 2409083.128 3317913.185 2575713.198 2967188.197 2809200.42 2513286.487 2699906.277 2683400.064 2580811.783 2884551.142 2316782.911 2261775.652 10901089.1 10932275.49 17285567.22 3018316.658 168.8568_30.5 - - - - - 168.8568 30.5 4 168.9278_74.4 300129.881 0 0 0 341924.0501 176413.9937 340144.1798 313760.9975 263535.3796 420680.2011 561599.9032 406636.9 192799.2703 311350.6053 233602.3045 432403.8139 235994.2968 258708.8938 248179.9813 426012.2965 479359.4254 966045.8857 369905.954 728680.1743 396101.7679 565263.5646 336740.1908 195990.7529 649357.5124 212381.7309 456182.2384 472059.3138 634163.5672 281948.2778 457504.7017 824153.8374 661409.4735 1041406.6 469110.6586 699268.2581 813986.7041 887382.5119 471565.3661 184005.3945 188408.4225 344898.1024 0 0 0 0 0 0 172319.7676 255197.3704 398232.6103 222529.6481 163434.6445 80969.87363 153646.052 820469.7595 226250.1091 404705.4024 497099.4555 645274.8434 539842.8341 459973.3619 259663.5578 464659.4658 645348.0305 663786.5527 394700.0909 1164339.903 201221.9087 171543.132 333067.6988 475236.951 547214.1218 312390.576 536058.4233 428211.2408 729099.97 706436.1382 517677.1006 660039.8012 272575.7459 722871.2532 538980.932 379129.0095 521153.4863 658449.9365 523321.0314 624592.3915 341366.2595 315836.7632 0 0 0 549562.7108 0 0 164916.3473 234934.5744 511483.838 426789.0787 544727.2366 411977.86 562501.1661 607310.0754 832969.6905 693081.1579 1110016.827 223584.3283 727112.822 550558.8449 142585.2695 315907.5523 635350.921 502351.6351 329318.9669 566372.426 227623.7515 26732.41469 251114.4556 528311.8488 172308.5269 91801.50158 528907.8165 139838.2125 527377.6081 513775.8419 724432.3297 209803.4993 232619.2145 412362.8451 442435.6642 629669.1804 495535.1813 422502.8602 416903.6442 131780.3864 688629.1116 720371.1075 0 0 0 0 0 0 211435.9967 312131.4511 219499.019 234960.723 221473.3774 123745.8141 560999.4843 607322.6495 469261.3111 268867.906 264717.4648 490834.7106 340999.8904 1023936.094 791864.4029 636470.2469 543194.9174 247349.3057 379794.5237 255508.4251 352341.7295 598789.0691 476870.4534 393294.1793 326262.8855 394110.6074 740096.2654 719557.6966 629634.2494 174462.84 312659.9851 545688.6765 214619.5106 441315.3245 503833.6289 215702.3898 621785.6586 488124.9315 633590.9081 0 0 0 0 168.9278_74.4 - - - - - 168.9278 74.4 4 168.9513_99.2 976857.0571 3030534.268 727261.1807 1196125.872 687866.0626 600140.7996 505727.6831 672659.5529 370890.6878 577244.7365 629586.0017 350012.5782 541552.3834 488575.3059 492125.0303 646333.8331 444807.5005 464431.0406 445784.1863 556888.0566 327853.9755 534385.3967 662325.5573 611082.1824 431096.8324 396153.3096 550203.3868 331555.1487 528425.4528 612054.3203 614256.2409 449747.7799 216007.642 599241.2026 597169.8099 429192.8066 221527.1109 495593.1178 456707.8319 391103.1957 439446.0751 474632.9165 298801.2669 565087.2149 382949.5176 504141.7908 933174.7543 1204779.376 1846199.783 3647144.833 1432329.007 1429183.785 508821.2451 432135.1452 418856.3257 512416.2523 780647.3888 486307.3081 383819.6288 455884.7184 685343.5476 769379.8841 351112.8744 390382.5606 533727.615 509093.0051 539872.0073 499752.5261 706851.4639 590525.6409 615366.7956 550027.7665 495399.461 597574.5072 562944.7237 621322.9905 561692.7384 367159.4316 349693.7639 573980.0698 626119.4822 482074.3188 304150.345 639019.0003 511677.6319 464844.8061 349403.1115 479995.7906 540221.1536 526300.3555 512904.9117 541245.34 600466.4989 0 541872.786 887150.068 1269028.12 2275546.117 1624854.503 1313192.87 531880.7036 341460.3416 719102.199 459142.9452 541813.1177 612200.1792 499902.1107 455746.428 426829.4979 611710.3707 694229.427 619512.2858 602755.175 473741.2528 563821.3976 552531.8159 572915.7162 605406.1854 528662.1678 537528.3729 457086.3253 559495.6355 457839.9875 517189.8074 424486.9565 415568.7002 417293.3442 538732.2655 590625.5789 640938.6483 546092.3455 474885.6584 547061.8881 263352.9197 317808.013 658503.3914 502400.086 380788.4603 547378.9923 436831.9531 0 618756.9445 1204266.372 951447.2405 2826217.018 2978631.388 1726085.004 1296126.992 590770.4625 591663.2901 704943.3275 454665.1584 759771.2747 384228.7248 427036.4603 472945.3416 569893.2273 626802.4999 683286.2011 599984.2294 675056.8712 583635.5976 677707.2408 636799.0661 930246.561 382095.0512 719213.5421 603628.2453 283138.0612 224748.0133 229952.2962 247275.6708 440082.3088 424131.6202 251695.2155 384027.0873 319664.4982 397752.9776 332710.3467 379917.7541 206609.8488 285676.9486 176849.4159 184102.549 337932.079 351929.8891 277108.3248 1054639.441 1312294.828 1643685.07 669179.817 168.9513_99.2 - - - - - 168.9513 99.2 4 168.9859_209.5 28164.79236 0 0 0 0 0 625942.4825 644407.603 1000539.535 1729445.453 1542575.307 1127396.091 1040363.572 521074.5003 1358463.586 1628340.274 500079.1731 1349927.367 831277.7487 916697.3833 891128.8033 1256816.028 3610427.006 1065949.519 3997482.944 3849598.109 1100333.3 505958.2744 1185057.595 274389.5921 769981.2434 2131090.379 3270734.07 1153229.626 1023555.866 444703.8501 1057958.572 1332715.772 877022.7452 703643.6954 831187.7976 484555.4957 756260.3717 806573.5001 2400683.187 2391078.466 95627.5075 111988.5755 0 0 0 0 0 0 0 351610.6901 1183607.381 1714834.331 1140948.36 1273191.827 1360044.923 1282920.513 951606.348 1243749.509 945553.0175 575825.767 924567.693 877471.0108 1017063.936 1294666.698 1174831.89 881772.5011 3906042.223 3950890.417 978571.0698 792533.9122 892848.6924 1190502.38 983266.4527 1881572.425 827478.4039 844421.6308 866213.1193 935930.8452 1030253.697 685993.2908 1042610.979 1357904.62 1068852.659 1725816.122 1874455.627 869280.3016 3441470.411 3389703.408 0 0 0 0 0 0 0 0 0 201036.5028 479774.1455 586948.8829 733109.671 485423.5384 482013.4492 933492.0873 1739301.115 1668383.45 886078.5469 721900.0542 1024083.131 984963.0748 915394.5336 814338.7124 1227028.026 1823410.772 3542259.484 3709036.476 1377584.298 1307799.635 784655.4698 1409348.153 1319455.601 1292645.922 457887.4077 1419621.242 1691125.103 1115628.083 551871.664 818167.4431 827187.6305 1200185.601 1318550.308 1213744.849 1075933.213 764184.8587 3188114.486 3291019.181 0 0 0 0 0 0 364602.8735 380614.2183 388606.9072 632616.755 672298.8883 781352.6961 947797.8009 1579367.365 975309.9965 573878.6285 936457.9464 1369419.061 1834867.244 1831735.173 2199331.344 1330617.214 973756.2953 954554.8861 1065466.643 2781146.117 3038776.601 622640.6087 656417.3793 728096.2351 637373.9369 612140.7915 737388.5797 737506.2975 833512.0451 1018443.597 947421.2772 689285.2996 620753.6625 670299.8506 786997.9546 779887.2833 626292.4556 950371.5782 1009533.402 0 5411580.777 0 0 168.9859_209.5 - - - - - 168.9859 209.5 4 168.9982_32.5 255850.7017 146671.002 152072.0486 144703.898 159589.6838 172072.1648 129318.897 173788.9611 137802.7552 124143.6525 257281.4819 217206.3322 164865.0514 127696.9727 184251.4759 174418.4064 174925.6735 162427.7888 162646.2393 148098.6315 170757.6114 186868.505 181441.3773 138516.5699 504759.0268 0 135243.3144 116114.8994 142599.2122 125294.018 136830.2307 140056.2253 112001.45 163246.6278 127210.0103 470646.9785 145121.5444 3243894.318 582193.5744 287916.7028 3499345.478 1341270.976 221055.1205 345797.6622 0 155864.2989 171922.6803 154460.2999 121477.4371 297248.8519 40959.9793 251221.6522 219102.2556 66199.10527 88029.47962 82012.86405 78133.96062 249811.8002 34320.51818 217429.867 105599.518 27277.29381 38557.91992 724747.2228 65840.00342 529192.4301 106726.3132 34039.27203 970508.0743 80541.45179 84722.72501 1589019.656 344064.8685 170471.7185 0 214282.445 0 734135.171 327270.3694 125046.5425 97998.02606 0 329129.8531 912298.571 246114.8619 1623262.28 529922.7044 176799.7568 42474.24237 3633540.345 522082.8172 370131.4376 412589.346 495366.2436 114977.8096 241251.5969 149884.3193 85480.91853 77978.4535 63642.05994 132405.2792 167944.0811 83552.00836 134197.9328 249308.1803 995116.2338 140405.0809 1887354.766 3745118.44 99634.90405 2235323.063 118982.6841 1731811.357 335524.1138 78518.42528 70332.03996 428327.3953 186476.5191 113462.0935 277589.7791 70785.20308 103261.3079 80618.09576 67203.8518 61733.80802 188909.5788 300007.5085 117878.3462 160501.8327 289947.8145 363482.4328 92742.51703 141036.6962 240708.1902 254371.3223 2030594.422 227042.3111 131352.587 106808.3753 123971.1047 119907.4709 181936.9762 142291.5757 85448.8323 160576.5541 329789.4384 0 0 0 0 0 0 251206.0717 0 0 0 0 170277.0464 0 0 0 829361.1793 946611.6337 213318.0795 0 165828.5149 332517.1607 0 0 1014343.476 217453.2985 565750.3586 402982.0525 0 1296355.259 1181441.838 1283271.731 166059.8842 0 805174.4613 0 1216514.583 2373354.005 1564919.717 1485702.622 0 326176.5763 0 0 424373.5655 94785.19982 168.9982_32.5 C03779 Bis(4-nitrophenyl)phosphate;Bis-4-nitrophenyl phosphate M-2H Unique NA 168.9982 32.5 4 168.9991_129.5 550191.7294 302105.2753 180784.8361 420237.2503 141513.724 171938.0243 452245.7495 561170.4114 270273.221 269794.7438 380016.7951 226855.3065 540268.9493 198306.1663 361228.5209 269395.1479 245216.3071 224886.3883 527243.5058 278423.5942 81281.29692 611806.6546 565018.2954 431031.1841 509388.314 540290.7455 514069.2949 323820.46 101588.7277 219342.211 252749.123 250861.5079 450050.2207 417649.7369 450365.7458 265834.0734 412921.7039 273379.6902 213069.0738 191561.1254 256296.0126 519339.4636 182221.3056 356927.7615 449320.2229 580097.4199 553291.6251 518577.2906 538909.6312 651850.3232 358737.9834 205597.1004 814465.2603 403146.7833 296833.6219 689217.5874 570535.8903 656675.5643 449230.9866 400710.9486 655562.94 660831.5727 253030.713 363707.4843 568557.7073 272009.6632 373737.3532 392768.7012 222676.7959 419986.7091 253678.7214 411607.0394 251408.3708 224964.0597 518800.683 299053.2328 207987.8333 308168.1299 353404.3509 45134.45298 598660.2476 380978.5312 121116.5798 437850.7134 467077.0829 70264.50774 278216.4819 484299.3799 258941.3847 99721.36119 361901.0865 326581.648 132240.1701 102393.3177 280611.1944 415727.2316 582058.1019 640157.5006 466785.9979 378409.1158 444304.9762 450722.2961 239526.0711 350974.1457 714140.2969 216643.6887 279666.5928 198019.365 381500.9286 711750.6799 272463.2439 465946.924 621489.0346 92114.66775 721898.948 473365.0491 309417.7332 115579.8022 155589.3809 312586.7022 431996.334 160635.3233 139902.1866 458911.6125 273559.3815 98176.62397 165316.6283 240762.7962 262283.8165 277519.9436 295075.2086 292621.0474 381712.3664 393631.1471 356012.4837 289587.4727 232065.2875 88640.41234 328383.6957 472975.1877 638458.951 737653.0975 352792.8809 486069.117 573503.432 192424.6693 275384.85 158022.4328 201117.0093 279326.7698 147835.2695 343901.7772 436536.154 550548.9007 331591.4499 298647.6499 292588.1869 326616.7915 304748.5289 128521.1934 534055.2572 333774.3713 347611.4714 637061.0988 305901.3741 308067.1373 219786.1783 136086.1296 460128.8031 449102.9649 403751.8057 595921.6554 284480.9964 533444.0748 609737.4558 460550.9509 507834.7602 190047.3884 326082.8203 338490.4753 357457.8399 418740.5676 376434.3751 768882.8921 146322.1047 956877.5609 468585.3675 449853.7786 118694.3497 366752.1916 358857.7021 168.9991_129.5 C03779 Bis(4-nitrophenyl)phosphate;Bis-4-nitrophenyl phosphate M-2H Unique NA 168.9991 129.5 4 169.0111_86.7 489834.4118 109924.627 244933.0406 335628.2222 1187697.316 1329811.391 369750.8413 526658.5758 701062.1628 891817.6368 907426.6583 827507.2338 912613.5554 987944.1727 423053.1126 944234.6402 581295.9769 423501.68 954459.5591 594070.9763 814682.3935 744170.369 332632.3792 512846.6285 1393241.92 1096670.294 473812.6393 547914.7129 720336.1025 466996.3144 417540.8479 481236.1159 785039.838 476656.3707 735221.0298 541589.5681 452393.6026 415832.6672 269518.3715 352695.1415 0 543419.4381 711947.9579 637962.8269 1167832.407 956086.6136 188412.9082 263003.0334 107106.7869 278613.2025 500761.6472 302572.9534 570450.7081 349331.432 943698.2222 754310.556 697810.9582 577579.9028 485970.3044 686719.0868 419380.3245 542154.3576 579505.3792 757083.0206 815709.9024 286424.8191 474244.8274 701383.6078 631996.0002 560233.0009 354374.6101 274793.4518 310877.2624 515437.7432 440053.7813 1026604.426 731766.4782 562203.7708 302785.8327 437240.5526 552951.3181 230814.9867 1000238.584 409797.7326 595202.5917 730709.6302 813939.9336 642578.0683 447796.9544 1064138.131 687745.7391 766374.2244 883931.9576 1007144.834 415589.2597 406122.9211 184227.6167 227120.9992 328091.8538 236214.9836 320235.5594 435379.3181 837272.4989 492684.6794 360881.5501 594756.1957 634542.3221 464000.9567 639968.0255 848876.8967 860871.0936 313130.0388 1126485.328 726637.8169 165801.9034 629243.8911 561420.1596 815593.632 742879.4505 686975.8585 356125.4677 374910.7739 202505.9997 666637.5639 485849.2244 774173.3644 551022.8534 696467.6244 961407.3598 721250.6943 864583.2769 763435.0393 828521.7506 346329.0465 718001.4807 92496.14943 212640.7791 418587.3536 1033780.966 771619.0488 1113193.574 998566.4436 351991.1127 346670.5088 198835.0579 102054.1063 388868.5668 342580.5637 188067.9787 217185.4496 722726.9017 261301.7665 449575.8557 430962.4178 378862.8225 725500.7978 529926.912 797556.3682 404107.231 391319.5967 958774.5339 1067344.187 512935.3551 967010.0653 833041.4539 886894.386 597154.1446 400086.2808 370706.3423 714266.6519 912078.84 641989.4717 405234.8202 877853.6875 993720.473 1035399.972 740092.8413 273321.0947 645875.8574 590940.6351 331590.6769 887062.2587 778147.5336 577803.4881 788505.0111 826995.373 740311.7864 351715.413 453994.2822 229529.1983 393296.7637 169.0111_86.7 C06607 Diethylthiophosphoric acid;DETP M-H Unique InChIKey=PKUWKAXTAVNIJR-UHFFFAOYSA-N 169.0111 86.7 3 169.0162_137 511114.6199 325655.4486 295014.6675 330665.5912 525947.2213 349551.4405 454058.4882 364356.5659 308743.8359 362546.4522 234709.7828 337150.6413 200866.7748 477413.754 381050.2029 259830.1018 283046.1562 388244.8645 723357.3194 452721.693 661225.1028 377102.8289 350011.5705 459960.6824 497728.7174 402800.1422 648912.2266 464326.7895 264745.7273 216101.9899 324079.4297 416867.8139 363406.6317 510400.246 426987.7452 582145.3716 467194.9093 221143.6383 575840.1972 538773.714 314428.4208 278093.8962 520774.7875 371986.8124 356126.9779 573467.743 478238.0316 533836.8405 445338.7298 720675.8474 289608.1735 425960.8781 290712.6689 214694.7068 376227.0615 311054.5291 343174.4699 270564.9507 478201.6263 440373.9087 491317.1727 419917.1009 429976.3513 427924.4041 506752.0441 123573.2605 470064.9591 266323.0425 477421.5981 298511.798 484171.5912 467783.6937 114715.7687 489892.439 323308.1616 410575.9839 394908.1421 610839.8742 515187.8054 571954.1783 217092.0731 581560.3665 378121.1961 478751.3752 246245.2923 401833.8241 314732.0798 554914.6554 335047.4137 619886.8947 586164.9935 577121.0485 642536.1624 492206.3818 430516.4891 380116.8229 595709.0947 391434.8304 307548.1455 165373.0134 497338.9046 406009.238 483015.8502 404689.8885 363891.0707 568739.8969 77020.13134 238058.6624 623018.9364 413221.2739 491291.4608 519613.7694 312924.8604 421246.2115 339338.3808 381532.7364 496165.4692 603427.3272 382395.9767 636430.4525 715589.7234 439263.3765 687068.7811 459314.156 511306.8672 243423.643 564780.8279 379223.9597 527913.1887 467764.0813 576969.9305 551453.6631 351866.9293 517598.1815 301886.7449 362898.5824 327085.6746 656879.1797 285223.2821 487779.9979 452951.0751 448189.6485 184679.937 178086.5906 447414.5009 423160.3525 152522.7018 231780.5278 792245.0632 431288.5206 394036.6001 520796.888 399244.97 736286.4028 269524.494 576608.4532 334116.4675 63361.74099 440227.4861 382227.232 102328.5893 599275.5736 582911.9862 682423.3711 509656.9531 437524.9193 443843.7349 479133.4768 441405.8849 383690.8153 235500.753 290445.0298 415922.1239 228216.4036 378963.8479 444391.18 493563.8134 561477.0266 361635.8183 618591.9806 649529.1791 625353.7192 442826.8952 232255.9263 466790.5817 312337.3762 364471.5621 390725.4577 314583.9207 354014.7055 443777.6922 169.0162_137 - - - - - 169.0162 137 4 169.0168_20.1 14458.55065 48506.53927 103887.6831 60278.49291 105709.7815 59568.59141 112252.6981 101036.8428 89218.07956 56899.63996 81116.00104 125420.1137 124509.332 65647.42391 161935.1036 89006.23254 85760.31894 68355.42797 69046.07065 53443.75173 225301.1682 61049.11319 67608.61374 79462.95233 140655.1776 88642.72232 109026.8457 97580.15215 69122.30348 103902.9297 47439.01218 71131.37287 170136.6861 65264.38738 52803.39596 229853.7392 109818.0622 80765.33002 75497.50782 67777.66338 242939.3049 99082.07262 300612.2483 50667.53934 93732.66792 121348.7457 53204.08641 52315.77335 36169.92772 55435.16826 35794.82423 100073.8699 75378.03151 72637.19343 81248.86056 327229.8209 269228.2236 71488.59853 63869.72541 113375.9822 114299.609 61653.23068 131838.0383 58448.1339 35996.03793 97430.4947 51911.83244 56168.41056 110222.5862 80386.71572 95247.53559 112859.6734 91157.23823 107521.2223 103047.7106 77681.50924 85769.53167 73169.92069 89008.86273 108574.101 97409.53494 83759.83992 85133.75226 119167.1642 76572.38855 144618.6019 85952.23092 88869.13099 73181.09922 65132.55101 91572.2415 75216.29202 237817.9258 62072.4259 64802.43477 118378.0292 65668.42223 68345.11699 41404.19947 55055.35343 84162.71372 76342.71956 84396.35902 119627.4106 115895.2594 47461.88123 86597.46869 128752.3992 97515.16261 224617.73 144492.1142 58501.14669 57936.50388 80203.09076 73835.78149 84408.23124 75741.98521 95290.78338 100033.9729 77066.92501 74684.40781 372981.5446 61317.23737 100267.1433 115270.3057 149688.3477 56872.75293 76758.24728 106628.7539 179580.6992 89047.89499 146383.1215 135907.5491 90126.84238 45246.05001 92843.68131 98545.67134 78688.67032 46198.20209 116766.2055 83872.08177 87181.58194 65927.45802 25412.31854 60796.75923 34772.08123 62243.48196 200895.3189 90656.63928 96831.54365 75214.12814 143322.4899 119804.8261 97545.2442 75462.52875 85713.23752 121868.8153 51673.1666 83347.3612 84168.69108 59682.36342 64802.63167 220208.548 102220.5571 148888.6979 100587.4133 99673.22033 78197.56052 70382.62151 94487.98073 100672.4011 68812.48029 73384.10149 84248.42866 350092.5326 118097.8513 87521.60706 130232.4014 69801.48878 89550.15732 108983.4851 110293.0846 125762.503 34158.13469 87135.38841 75116.34296 91926.20592 53361.7657 47565.86094 57397.2091 37834.59492 169.0168_20.1 - - - - - 169.0168 20.1 4 169.0247_20.5 3751417.398 2653184.406 3436948.201 2309673.343 59898.31157 402943.4015 0 0 1337520.177 0 11782.64488 61892.05377 422979.9116 0 0 0 67959.09192 0 0 0 0 120174.2837 0 67960.711 52648.04555 123558.173 443777.3919 149673.7024 0 0 132615.9863 0 438263.4335 706819.245 35548.88088 907428.1798 1003543.263 0 813678.4192 0 0 0 0 0 104090.4478 89244.24091 3604102.29 1702575.119 2635485.856 2578964.334 4541838.363 4196982.396 180796.0309 173022.6822 182289.105 166495.9666 260652.3856 165603.8319 157127.6696 189515.9844 0 150296.8038 233696.0813 184091.0403 325735.8153 187900.4258 239360.4002 228297.6363 246408.2638 171218.9803 214871.4517 166699.7148 170707.2542 188149.8113 174721.2712 313175.5607 202527.0172 183158.2738 189934.6694 179015.2948 208605.0156 201189.1097 201262.1293 198240.9433 173065.3751 232466.8199 182282.0386 220718.0251 159003.2134 169364.6358 156136.8997 176258.8049 189946.4467 195974.9803 2525346.454 2385334.609 2025696.295 2520500.114 3625627.649 3404711.222 77443.95088 75382.9929 131103.8369 169034.2175 450192.6551 99167.55172 98653.73949 65690.21047 49478.86344 563932.7964 175647.9325 63175.95591 163964.984 70322.13265 214929.4491 67113.28007 56590.40542 50840.08527 107766.485 85944.68891 254419.9159 73878.09394 82775.41891 0 202331.1536 186692.2315 377655.6881 253927.798 741689.3755 547542.186 113729.3712 196306.6099 250478.7858 116168.6472 201168.0349 289808.6387 65613.32893 102266.791 77064.11042 67005.9504 344781.6004 93673.18619 3658724.769 3338088.805 2634597.64 2388135.814 3368649.807 1929429.611 17991.33192 23510.14982 7253.197036 0 133086.4227 414818.2001 386361.5408 19291.29338 52525.62967 23230.47401 55885.98758 40268.39493 33433.68466 55466.11985 855593.112 23063.37657 14266.68741 246579.9269 3853.011871 520080.0311 0 21515.95511 470963.8262 66668.72898 110409.6711 38649.81546 70819.25955 75236.01317 745809.7375 91289.05043 82306.85479 224922.7529 479525.0921 29172.69984 69342.6421 119683.9332 44361.22024 38235.96607 40962.27415 4390111.17 2825296.004 2167513.377 3036594.616 169.0247_20.5 C00366 Urate;Uric acid M_[+1] Unique InChIKey=LEHOTFFKMJEONL-UHFFFAOYSA-N 169.0247 20.5 1 169.0498_130.5 759873.6205 623589.254 353457.3044 373231.4388 615406.9651 307909.5332 536161.0868 506650.99 244952.6805 459722.1103 337595.135 402393.4658 536460.9444 368249.9821 622633.5316 505779.6393 532395.523 844331.7283 478144.5339 549106.1129 325301.8581 469297.2668 557397.1737 634404.7037 507202.4926 622315.1535 627142.8598 451089.7411 375730.5456 327118.6419 274570.6673 340105.7069 622526.2297 302380.1016 500783.4836 370720.279 422406.0163 438478.674 418752.164 537966.1116 329446.3595 478609.901 486643.4371 531340.1421 605331.752 676369.4713 290542.4905 355074.1833 221274.5186 672221.4797 469063.4056 373724.3022 492937.6961 537508.3286 494756.3395 518271.9334 503241.5139 634748.0078 580653.8517 461590.4524 474280.9572 510795.4319 517310.3556 399618.5191 537537.0372 325572.8326 293172.4015 497753.6495 642691.2665 483779.9656 525806.8199 569397.1655 644266.3703 361234.1126 336287.2806 483629.0034 465237.0935 666718.7772 387737.6621 474852.8719 357789.3996 579786.7866 451309.8596 479472.3808 523612.0612 408841.7311 297971.9038 306494.4962 513278.2446 469199.8522 475702.1957 515037.2127 395019.0094 547228.9418 284645.6157 291585.04 401687.7985 532259.6326 357393.8075 292160.5012 504798.2185 377132.8406 474557.779 550460.8523 237464.4226 500708.1292 306164.1674 391292.33 450426.3238 448738.7769 645279.7827 197985.9981 451342.9938 350039.6707 327685.316 516007.8143 325349.0432 414301.5003 628913.6941 671046.8438 717276.5306 177855.7951 497147.1223 463421.2589 849674.9922 446858.869 577673.3076 590072.8908 612752.1458 542558.6479 570404.4258 685288.006 567189.4537 587100.4296 313451.3181 868189.6494 369541.2079 477061.3378 325580.0914 475763.1697 442835.0493 401147.1598 448343.3085 423217.4507 377424.427 457329.065 238427.2929 423771.855 594221.9997 342143.3299 428662.0748 415303.0344 572564.821 705568.7194 507180.8982 538301.9715 626582.5244 609321.465 710153.8494 611315.8133 408345.9168 285159.1147 376111.7811 484170.0981 379244.0114 572308.6067 194047.603 422483.5282 360687.3703 420376.5372 586361.0678 318309.2836 258758.7244 547015.9331 477340.1331 284934.593 591583.488 525244.9662 644979.9383 516840.6765 631207.7475 312741.6803 792820.2145 422716.0685 364732.579 407225.5994 564360.2335 372807.723 238989.3607 591933.635 463365.5673 169.0498_130.5 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-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=MTVWFVDWRVYDOR-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA 169.0498 130.5 3;3;3;3;3;3;3 169.053_120.2 193975.1385 52642.78654 0 67530.62467 206933.687 258333.7773 251177.1447 236715.5763 214225.116 294087.7662 227675.1715 264313.1705 319395.9835 231382.8815 362899.2768 327687.985 335153.3797 283567.708 341097.9257 289726.1994 325106.3243 419114.7574 220399.8154 344219.8524 275695.7633 314599.5026 422631.0782 179333.3915 459315.9453 308649.5539 297451.1918 341788.6557 457163.2557 401100.6704 472408.7499 228780.9608 348510.1042 289112.9976 392290.5539 519938.9153 497471.4163 570769.0251 430713.9968 333109.2835 917661.3533 759841.3007 533420.1711 201555.8799 414447.9403 351446.1247 695689.1648 793418.0463 496421.9218 462303.3208 424484.6358 495174.1627 556641.737 580614.3735 484821.113 625029.5098 98559.95817 315179.9733 578655.3393 331490.8606 322479.2225 194203.859 135946.3074 249087.8996 161412.9446 136154.6036 200186.9262 114598.7686 232602.6248 240231.2727 0 176656.1118 274208.5875 179630.9939 366022.421 301262.4744 239721.4313 277437.1792 209607.6888 260601.9182 365521.8641 384545.043 193219.2959 247755.9743 333051.064 308847.5254 348131.1466 419035.0249 269324.5251 338439.72 327928.4297 348562.2713 503483.0028 361548.2806 455783.7748 327523.2534 470761.2782 236802.8604 336844.4647 266465.5893 473326.3742 162707.7639 187866.961 412768.0352 351788.6525 0 533495.5544 483381.9592 267980.5289 291338.8446 419362.0691 550168.8826 418215.4406 244694.3628 572380.3654 337291.2615 311200.8631 369548.9273 211026.4052 402434.4796 309130.7999 270950.3173 260617.9881 524577.6048 568091.852 447739.593 615869.2682 477894.4933 560054.415 0 371424.4111 429453.6268 455540.755 405452.0953 296078.0383 0 0 398966.3881 381970.5323 579351.0904 292681.0745 233471.269 336471.0461 420143.1981 201158.5945 430493.2735 454373.7809 314021.2301 348877.8772 220150.3589 304825.4022 186059.2489 347931.9009 342743.8854 363554.7388 406404.8076 406830.106 381465.4321 570351.4149 493601.3077 124484.1654 372686.7719 297286.0491 384834.0459 114853.032 146215.9776 508729.4234 530553.4878 433116.3641 204544.4079 87137.95879 430550.8138 443060.217 98946.24492 351525.6727 130345.4659 345856.382 430826.007 309059.6234 562155.9765 562302.3292 647276.3322 476549.9674 226411.9403 171373.0058 524046.7344 388428.1305 169.053_120.2 - - - - - 169.053 120.2 4 169.0651_59 17906328.89 6901821.734 28004055.33 27518215.02 853486.8873 980745.4159 776598.5284 759298.3582 776385.9296 847908.0598 920260.2054 830840.4051 0 804657.4027 839973.8167 0 792751.5606 1175457.517 801393.3857 923458.4511 817927.7679 769836.5894 763224.2569 0 855363.6855 869846.3425 825842.2487 823230.5411 982207.5151 778881.5339 805946.8909 823332.4403 837617.4746 781306.272 872041.0353 826552.7642 789461.4512 825358.2275 829385.0991 770220.5641 758682.3312 871633.9017 760634.1642 841188.27 1161920.67 1317878.957 27701154.68 27267083.8 7304523.095 5092248.458 27207602.79 27695910.21 784625.0822 774182.5765 760203.1041 0 691157.88 739528.8403 704992.1671 811091.0063 0 0 731838.2499 0 0 0 675242.7153 0 1049520.144 896823.4019 0 781320.717 753940.3113 767112.0312 0 817031.7485 0 702383.743 774766.0287 718073.0826 852441.7363 0 676761.3172 0 812737.1748 0 0 0 0 0 0 0 759136.4912 775075.3735 23606211.29 23485400.78 4520492.473 4792019.959 23721781.36 24259784.64 365908.5015 359879.2527 0 0 560866.2 0 0 0 292128.7726 270165.5185 292266.7019 341227.3243 343829.5911 0 335275.5203 0 0 0 0 0 375416.0216 364354.2933 0 288158.8598 0 0 0 0 255578.1121 314720.5758 0 0 0 0 0 0 0 0 0 0 351733.4528 498084.4453 22432889.97 22358989.27 4616345.395 2129530.47 17387585.16 17430004.21 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 17675104.95 17303507.08 2282964.113 17369661.04 169.0651_59 C02499;C14224;C14342 2-Hydroxybiphenyl;Orthophenyl phenol;2-Biphenylol;2-Phenylphenol;4-Hydroxybiphenyl;4-Phenylphenol;3-Hydroxybiphenyl;3-Phenylphenol M-H;M-H;M-H Multiple InChIKey=LLEMOWNGBBNAJR-UHFFFAOYSA-N;NA;NA 169.0651 59 2;2;2 169.0861_275.5 1248209.638 1369603.726 1144177.901 1014096.546 641293.1515 443006.8121 532968.0797 491693.7278 449055.5615 319360.5856 523787.57 500727.3437 525996.5453 597735.3331 667427.3552 399009.7049 453245.5136 447510.0446 404118.2649 428258.6125 505975.4876 491166.7204 485079.6812 207840.0533 542538.7976 425701.8959 456731.2808 650821.0544 470471.7616 672452.0256 486745.637 395306.0337 417614.3869 301218.8625 416027.4474 546021.084 448501.7513 410966.2275 349074.1926 372650.2874 453228.4572 568907.9617 602549.0613 390177.2846 580864.4843 493653.471 891886.188 379155.0339 866186.748 811267.1168 1136317.264 479842.2229 593691.0243 426034.703 632968.3763 593196.3535 546499.2893 402185.5528 467251.2066 482635.6786 394697.972 471420.9246 678462.348 576022.1107 497134.7109 452677.6588 412593.5806 401221.3995 435204.6544 485942.6964 394974.6938 324012.8719 474497.7491 415278.5866 299829.6265 471464.6544 478659.0711 405966.9508 615118.9463 459932.2476 519445.2739 449500.7807 463388.2963 319003.8926 354627.8873 344829.9769 478664.6685 433374.3024 582188.3538 315286.8648 497828.0896 337012.8487 404428.7135 415300.9762 1170906.089 1418358.339 1929244.834 308469.4626 947691.3995 997600.8371 453091.3126 523710.5958 709133.5601 356068.5211 400222.5024 694488.7795 560727.2477 443450.8592 371577.7727 526417.671 309735.7526 560916.4708 342916.394 260029.6258 467849.4349 327469.5765 572691.2073 599058.2157 815999.1553 414371.973 429878.9833 446851.1121 533276.4487 368586.0624 902487.246 421500.6577 238184.4415 659121.3464 795035.0911 380936.7928 577119.5405 403409.5191 545800.3934 444478.6193 560998.1153 709435.1644 279246.1777 226331.9026 443383.3024 273984.7505 504357.9698 506225.5476 1550920.603 1227144.484 1045273.536 1745688.767 1014755.873 1194542.529 492275.4397 468851.9685 302271.4299 363675.9963 539345.8321 418040.7754 655855.1371 568546.5821 601156.2955 523281.9073 407544.9828 552950.8534 299002.9573 385022.94 311355.0059 440815.8284 403524.1543 352696.115 335407.1884 498436.6839 561947.02 389098.439 476131.0983 484246.179 353822.9005 388967.8018 569318.9626 554683.1471 203003.8505 293316.2663 582916.6734 514508.2371 499860.0253 545987.0328 528407.5894 518792.5649 460911.3886 456486.2523 331309.4398 1343064.303 664705.7274 362514.8827 966633.7085 169.0861_275.5 C14280 Furfural diethyl acetal M-H Unique NA 169.0861 275.5 3 169.0862_175.4 2278219.555 1615697.582 1053512.68 1499596.366 1407579.245 1807450.251 1352315.82 945198.3889 1010507.627 356929.5453 583528.2212 823006.2204 909415.3507 1458993.918 1578388.194 1148548.626 992133.3946 1279731.762 630914.8053 537201.4638 957095.8468 1169612.402 587096.5121 509993.6817 966986.2345 471479.7528 301881.5721 1783903.915 1485954.864 2854326.793 1134475.97 908177.6823 1084150.764 545334.8556 1002616.837 1992734.365 583799.9653 622662.6034 573437.0767 1184166.525 1530624.755 1935442.822 964298.1851 1153327.934 804524.8847 695065.9553 803963.9611 802912.6031 1077526.287 1310020.401 1257468.719 1017153.319 793091.6217 1854719.959 2824748.37 1640782.366 1372324.38 1232262.675 1299859.49 897836.3219 1622315.836 750369.2262 1134633.053 954412.1832 1188891.303 744625.3352 1617101.491 1284199.557 836278.591 841008.081 719857.5752 941205.6281 1064645.766 968884.2046 1106623.04 1336317.086 1802524.687 1026149.228 1502396.807 1169200.055 1657733.492 1499641.287 669290.0026 680012.0075 953471.3929 768943.1683 587371.0158 857046.5839 721409.0342 306366.5297 726935.8486 532180.6137 885962.647 652495.4874 778732.6454 513185.6632 592814.4547 1430701.661 719249.1029 1127687.892 1045353.178 1272836.94 1847844.765 521162.0185 1001376.784 449324.9531 904993.7419 1160519.767 1913762.076 2180656.891 2118556.793 1166411.906 1125931.798 1094238.434 1472702.712 1747970.457 736005.0038 700390.6598 1004492.312 1153389.952 533376.4284 1094683.21 544845.2204 646305.7446 551653.2728 717495.1015 393124.5249 948500.255 1481568.745 1379266.577 1159133.553 467710.1673 840058.8725 618131.2616 751154.186 650181.9537 746129.4241 632092.5598 980513.708 579657.4603 1344646.39 1462695.867 1352287.928 1268526.415 1226653.817 1006017.478 756820.0166 642493.0065 1326605.913 1746770.814 922665.3156 1067735.457 1046254.1 590364.1767 661585.937 922254.0962 3707759.744 2340244.323 604612.4161 837532.9809 810983.6014 994775.066 505996.3519 623629.8864 603380.6633 788740.4022 1122842.675 1059414.647 955906.2531 1116247.919 2392567.138 709611.3379 549649.6402 950867.5762 597273.7306 784240.6172 1058580.013 830052.1407 664990.7883 638148.334 753940.3371 1050567.141 1157999.841 1303978.935 995046.0363 1715988.046 686596.0066 1041628.93 1001637.362 1033258.956 1142825.882 169.0862_175.4 C14280 Furfural diethyl acetal M-H Unique NA 169.0862 175.4 3 169.1226_194 1144768.234 922754.5348 1164430.757 760260.0497 689164.0399 762508.4611 725880.0927 499416.951 982777.0879 477400.7951 483116.8917 897957.4004 530365.2195 689994.1184 807885.2664 747253.5377 501468.4572 624833.5699 723346.7841 736008.0967 839790.9865 526839.078 572179.5789 321930.9034 706621.5326 559980.6859 777680.9304 696494.1439 776812.3938 617495.159 321180.8176 831723.1032 789315.2592 363181.0062 465160.675 617045.046 541798.0282 495474.2319 458808.0207 631864.6242 815177.5277 602049.7913 701670.2896 909014.8585 860840.4609 572066.9737 729323.7802 628593.8441 861190.8906 721218.7654 789422.797 767112.7019 651818.5063 368628.928 1142795.324 953360.0329 1036482.681 402629.9818 683647.1586 501420.177 787499.2057 1089563.672 714058.9049 592824.207 828247.8326 764431.427 696362.4281 915752.1673 599039.776 672388.1796 855682.2948 574156.2446 636516.3598 742421.092 713514.3979 819974.5773 924679.6437 462377.5887 848585.2621 643126.712 558162.368 785973.2109 484587.0344 425257.3413 367379.2501 404760.8108 621299.859 403009.4488 864648.218 233322.0691 560952.1067 641547.8919 501605.847 739221.5665 845401.3653 803617.4876 933571.1739 986329.6955 662488.2273 936093.5293 431410.3363 643915.5839 809260.5572 853109.9622 504403.2374 680251.5907 247814.3918 547386.8736 733714.2854 476363.2337 631137.7465 690099.4657 339734.9525 744825.7042 655076.0382 1237669.793 763012.7333 763669.023 471500.4923 831918.4368 754589.2383 567103.4145 237094.4715 785929.5198 537562.9279 517586.6956 690195.9673 724244.179 755140.3961 771536.4567 918839.3494 558581.8488 849655.9095 644106.6258 520740.2594 741787.8639 741387.7351 533232.5148 568133.1577 849588.8291 908277.9115 955748.8741 1137959.667 703939.998 803012.6643 852371.2658 927597.0614 855031.7305 991544.1052 661270.3992 706623.4334 446470.1782 1587932.629 512431.2727 700547.9576 827433.4897 284024.0534 540232.1767 818309.5647 692812.0716 481080.7022 733901.0175 716836.1631 518837.9465 532291.9273 487106.5323 430775.0007 512399.3091 909912.3159 863644.2369 754435.6293 803346.8311 177595.2642 663132.1124 328944.5581 657587.7774 789711.6094 695306.5973 834932.0285 524577.1238 581795.1369 616129.8892 823065.3494 581536.7073 535754.5439 794935.2877 765209.0832 903349.9043 740042.8009 901389.5798 833444.6982 169.1226_194 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 169.1226 194 3;3;3;3;3;3;3;3;3;3;3;3 169.159_193.1 0 0 0 0 624684.0899 0 349749.7262 237179.7707 308510.317 0 249678.3892 212865.911 276419.8909 331993.5854 374624.5931 245582.7471 326500.4516 307312.731 391130.1095 409584.0717 430264.4992 507471.8135 258056.6374 409880.1172 427936.5789 430808.5203 353456.9964 526750.5894 419820.4038 316781.5635 429819.1599 442090.14 424530.554 407111.2486 428702.2296 428965.4582 450689.3245 286883.0525 537268.8695 378392.5284 497482.0705 482880.859 398103.4706 438965.3699 497357.736 382303.7488 0 130463.5883 1447598.591 1191817.168 255184.1891 0 439291.3584 280507.5083 474457.922 304429.3237 302300.4377 514444.1526 462229.3819 248928.7795 491163.7422 668102.4701 1053336.484 563163.1525 401752.0533 361011.4301 547277.1589 413348.6992 437317.6879 365431.2652 506733.5985 587484.0389 461116.2439 547748.8921 515100.0138 519490.9362 607244.7115 537875.5937 510244.206 405433.4738 447830.489 174740.3753 435477.5482 309438.4447 443761.4103 248538.078 463265.2926 342231.1255 0 357620.658 740168.4557 547575.416 423310.6378 21556.07353 471261.9301 458678.639 579815.3321 0 0 0 467646.2242 479979.1294 701100.1689 838801.1837 595686.3538 605780.6757 559972.398 784598.602 536563.3131 779166.5169 674893.5667 419283.5392 638912.628 271348.031 1004215.645 753891.8364 780813.0944 624733.8388 355695.378 515517.4327 708845.0844 870547.8469 0 638139.2753 562748.2325 316348.3512 820231.9592 6998.089098 868766.7923 619448.7148 646267.6914 0 507815.2257 0 322468.1529 0 444360.6655 393518.2584 521792.7373 438083.6088 632961.9081 527303.4499 398214.443 348195.5437 243089.4489 0 98954.89376 0 0 567258.4846 565179.3865 629170.9915 715201.9335 646427.3425 704383.1195 460954.0931 346501.3337 945331.135 420524.6482 435807.5281 712553.9179 553257.8103 259622.7248 276011.2217 580496.5238 360584.7967 862380.7083 261791.7486 556980.8559 323550.0973 656889.3087 290074.9051 533873.0142 551325.9375 254539.7827 495622.5848 426955.456 31459.65363 482210.8116 52539.78334 735896.0557 410730.7014 566396.3399 278584.8091 752469.9096 233385.4286 696900.7317 695118.5311 690561.8887 549269.2698 681328.703 169.159_193.1 C01875 2-Undecanone;Undecan-2-one;Methyl nonyl ketone;2-Hendecanone M-H Unique InChIKey=KYWIYKKSMDLRDC-UHFFFAOYSA-N 169.159 193.1 3 169.8329_29.6 857097.7717 659564.5545 0 0 280286.1964 716942.8407 823987.7544 1229639.069 2095488.296 1507561.292 849675.1287 1920860.764 1485182.608 3718065.409 1131167.369 1250640.638 1308617.436 881227.4824 1132074.69 918212.5508 803664.6739 757845.9808 983318.3993 1005284.956 877882.1787 1017408.964 1027350.139 1646882.128 1273842.891 1081647.308 1139452.482 901557.428 1768979.65 1010899.135 1456900.959 1264301.029 911549.861 1891438.728 1029010.777 994493.2104 1059515.764 800267.1963 1695482.739 878268.2193 1581101.452 505359.8742 0 0 0 0 2512549.1 0 1412438.696 1307480.731 790119.3864 1431882.792 1033150.545 741814.5938 2954958.93 1164530.502 1221593.808 1335196.424 888687.5018 3411240.277 1434770.959 1360810.882 1224617.563 1777309.608 1987368.055 996667.349 1112674.586 1103998.848 1118629.956 879412.8557 1081041.833 1224062.852 1004458.771 1111412.347 839860.9588 1194436.572 1230229.844 1323383.816 1327955.593 1313269.425 1069786.558 1716502.284 1188039.606 901031.5979 1238264.724 1350246.655 795675.859 1747276.565 950718.1113 1300561.265 0 0 580291.663 1733377.017 0 0 1408108.592 1233019.282 1946609.588 1395274.754 886407.496 1586454.598 1299310.854 1170815.73 1410215.25 0 829308.8473 1583773.875 1510513.708 1599214.594 1037739.984 1416095.977 1434233.618 1534499.442 1738252.056 873520.3 1162003.691 1223403.55 1130209.462 1408875.602 2106395.86 1411288.587 1438278.285 841888.0483 858580.7569 1788580.77 1193412.033 1497661.527 1007592.682 1049332.315 2545343.255 1354808.549 1540713.175 1578906.458 1469083.738 1050459.486 1477173.311 1297953.58 0 0 0 768900.6766 0 0 1359173.651 1090737.621 1371276.239 2156185.949 1287621.322 1489227.312 1231017.217 1350324.039 1221146.781 1780258.489 1036012.227 1073248.24 753044.7793 1706039.097 802905.1083 1484216.18 775900.7903 1409178.401 1009632.501 1341157.605 889381.7965 1127777.369 1478426.572 1477902.376 1532359.089 1374624.263 1709372.514 1375954.503 1288028.252 1074879.666 0 1517379.594 3500570.683 1450645.012 1685622.613 1233440.285 826481.5801 1062746.63 1056644.726 281187.0008 276070.5361 0 63756.79564 169.8329_29.6 - - - - - 169.8329 29.6 4 170.0449_20.2 0 0 0 0 653007.6714 544898.4425 47790.37318 103679.5145 259235.6917 252116.9909 240484.2595 582004.8078 605318.5922 146694.9709 166053.6894 226832.2034 251211.1549 27497.08687 140045.1212 27433.48506 271365.4836 499988.7753 273225.4774 222677.5818 569459.9716 511852.1449 187810.4703 378468.054 159179.2091 338031.6704 176855.5487 149414.8298 489740.3954 179060.0631 133268.329 462622.7788 455087.4665 226061.9293 37942.41038 241247.7424 153265.1552 300682.913 244201.8961 167494.9821 450752.3569 533493.4761 0 0 0 80249.9492 104298.7911 0 108978.078 121481.7555 154653.0565 95654.74523 92559.39427 115039.1979 180020.7674 417561.6878 137087.8112 212130.1146 679475.8267 294392.4675 134803.1206 91978.66461 336206.1277 244244.5213 259858.4475 385861.6061 73375.0769 514647.5449 111232.1298 96664.41656 584905.1531 171103.5032 164563.6889 84424.11935 186352.0138 413738.3166 195396.8924 142539.8114 409140.2644 657019.0723 70192.58839 640034.5567 278672.2897 183872.2475 135749.2658 319221.6121 125481.6505 406001.0636 452516.779 460174.2028 0 334944.0386 273916.8277 139083.929 1010760.926 158749.1862 145158.0325 142117.8794 231957.5993 190569.3924 407891.1219 115215.7741 208111.8282 128773.0824 136117.1301 741324.1543 355126.2753 139755.1737 358638.3763 252271.3128 192784.8504 146422.8526 161497.6755 219691.5403 174066.3205 209516.8843 141232.2355 131331.3093 175837.6082 204073.5729 419650.4438 364346.5179 173772.6341 171213.0588 537480.7156 437614.1268 262821.0999 212640.1003 446590.8443 129932.456 396134.4968 144097.0937 174278.0229 178688.4428 138844.4492 194596.5907 344404.1599 336792.0459 0 0 177704.499 39718.38631 0 64522.414 77983.77508 57427.75633 200690.8926 17462.19852 83474.32664 64611.23601 310146.6359 145409.3316 236322.9986 180026.26 147962.4816 369783.8542 468846.9401 502413.4517 504663.4483 255251.7403 236349.5486 595110.317 51929.48112 54512.56019 64669.1634 374558.037 272447.9701 182005.9287 33212.17442 398500.3947 430134.0622 715122.8452 457716.1912 285171.2396 345704.8844 353324.7504 479621.4355 454370.4014 188979.4216 179451.8133 522439.4348 367818.6673 389697.8443 0 78806.58545 20448.83845 78078.87255 170.0449_20.2 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-H2O-H;M-H2O-H;M-H2O-H Multiple InChIKey=RFMMMVDNIPUKGG-UHFFFAOYSA-N;NA;NA 170.0449 20.2 2;2;2 170.0684_59 1847360.456 555097.2388 2986101.715 2901841.719 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 2986236.369 3042493.238 594739.3454 635847.712 3150267.857 3205059.412 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 2761036.322 2683124.411 562681.9442 457209.8414 2760195.181 2727371.038 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 2531129.214 2528599.375 420334.2998 386758.0699 2744358 2803644.823 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 2754578.219 2669520.797 416659.0622 2668108.745 170.0684_59 C02499;C14224;C14342 2-Hydroxybiphenyl;Orthophenyl phenol;2-Biphenylol;2-Phenylphenol;4-Hydroxybiphenyl;4-Phenylphenol;3-Hydroxybiphenyl;3-Phenylphenol M_[-0];M_[-0];M_[-0] Multiple InChIKey=LLEMOWNGBBNAJR-UHFFFAOYSA-N;NA;NA 170.0684 59 2;2;2 170.0728_59 11839251.01 4360795.302 16752378.44 16498407.23 0 546709.1579 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 608794.6179 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16120094.73 15759989.1 4215181.651 2991703.93 16772922.47 17112870.33 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 380772.0944 0 12932758.18 14429465.61 2519371.765 2429417.208 15181114.21 15438992.97 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 12059637.32 12802114.14 2359989.684 0 13439508.37 13587696.18 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 13661568.7 13186559.06 0 13165550.31 170.0728_59 C07514;C07884;C18475;C19061;C19478;C19539;C19540 Amphetamine;Dextroamphetamine;Mepiquat chloride;Phenisopham;N-Nitrosoanatabine;NAT;245-Trimethylaniline;246-Trimethylaniline M+Cl;M+Cl;M+Na-2H;M-2H;M-H2O-H;M+Cl;M+Cl Multiple InChIKey=KWTSXDURSIMDCE-MRVPVSSYSA-N;InChIKey=KWTSXDURSIMDCE-QMMMGPOBSA-N;NA;NA;NA;NA;NA 170.0728 59 4;4;4;4;4;4;4 170.0814_223.7 862042.7966 1263524.4 1129252.149 559115.8972 316075.1996 1168555.045 929938.7333 1026503.575 902492.2794 1004818.265 1016064.871 752475.6572 783573.8228 1001305.419 767071.1026 950082.0559 1041814.54 1078601.787 733544.6993 961939.083 863013.6824 926830.7877 1126589.448 633230.0637 983990.8497 652998.597 1032766.972 1015759.076 1065658.104 955675.247 1065907.769 894009.5264 839025.6987 468151.7019 1014456.96 869999.0319 954624.8426 134331.5725 1080317.282 649887.1433 652190.5487 967072.1192 789473.3939 672069.5893 1138471.617 908937.3709 0 1116874.743 0 343626.6434 881886.9578 510162.0581 1592317.193 1028293.251 439990.1132 762809.0226 766881.2642 1270112.835 839596.2909 1117940.322 796723.4728 759572.8532 1205429.946 1069829.551 326890.7626 904340.8109 1020201.242 876458.1241 220042.2305 1164096.149 1108474.464 851304.8218 862862.268 903705.8328 1106167.342 599372.7799 871006.7511 685456.8598 948259.2474 915424.929 1035375.563 1076931.233 1127216.707 732837.5644 1080844.642 1073152.708 799147.8706 737034.8293 627419.9341 774900.3716 814252.1078 1019834.624 789156.5627 1101370.317 788165.1799 401685.4042 695407.1388 651995.4596 691455.9546 577912.9111 770401.9047 650601.1619 299921.4405 791435.2763 422744.0859 603496.2967 743771.9293 965078.0251 958537.7916 835681.8661 1135743.245 1005420.443 1104852.723 1064519.318 658673.6668 592561.3563 1146928.479 912640.7167 699363.099 1004624.84 1129666.853 1103068.077 827385.7605 972848.2357 1161820.285 931955.3096 1030962.228 769657.2624 1037311.795 1070957.285 1121556.908 506953.1456 516790.1893 1098256.676 592268.4221 739802.5837 826207.0902 1135616.711 835003.4373 874478.4924 739302.6888 875513.9889 717207.8207 1174622.031 586302.2703 799976.1819 616250.7048 816583.8218 843552.0826 679446.012 969392.1379 432957.1442 406335.3127 1015610.794 439999.714 629583.8436 1332558.695 929511.3641 1321914.192 1352117.167 758785.6794 1276720.307 661444.9484 756068.727 1180576.755 975512.8078 944888.669 1157453.269 900285.8464 876768.0792 918484.4088 644623.5009 888689.6932 1018666.47 1029826.405 1060245.159 843069.268 878055.9432 789629.54 774348.6546 355142.9847 517794.1595 528568.7751 977389.9423 883325.3253 945681.1732 641072.8241 546865.9077 729697.8015 726068.2686 685713.6411 170.0814_223.7 C10284;C11837 Crotanecine;N-Butyryl-L-homoserine lactone M-H;M-H Multiple NA;NA 170.0814 223.7 3;3 170.126_92 889714.3077 830071.2672 706712.6086 726847.1274 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 699246.3751 687522.4901 755746.7274 822835.2834 1448738.901 1344328.784 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 1050677.837 1162507.665 575100.7224 660702.7838 746239.9768 748455.0869 0 0 0 284674.8128 253915.0026 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267465.7074 269423.9266 0 0 304713.7313 0 0 0 0 0 0 0 0 0 688518.6709 692787.4741 655025.6684 782505.8627 991034.4268 965442.5955 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 960738.5163 953152.8468 771829.9485 1884720.975 170.126_92 - - - - - 170.126 92 4 170.8324_29.1 35942983.53 10425885.61 10050395.92 6101188.969 6082109.052 3632380.337 4956630.072 4751074.084 9951373.483 3949054.274 3063550.308 3962573.254 8202014.192 4853656.529 3479415.162 4917983.177 3850628.633 2393329.739 2487280.235 3250380.977 2526274.96 3504483.855 8728716.604 3279068.413 3668850.571 3486785.833 2904663.554 2464762.379 2809638.385 3968587.652 3422218.676 3125606.993 3242930.781 2141960.436 1430291.717 5033986.707 4496229.618 2686021.742 2486889.621 2038610.057 3231240.146 3075705.522 3056596.356 2581000.858 3115490.419 2886457.926 6764280.1 5708301.717 8285530.256 13363733.74 17649428.54 17576425.9 5488828.09 5394849.904 4628623.63 2333664.952 3486483.365 1917335.789 2712740.234 3701459.473 3227745.202 3204606.233 2633552.329 9097022.076 5235826.607 3132144.966 2967723.297 2592720.617 2362199.795 3151895.857 4059981.162 3082146.468 3515651.132 3748507.656 3261989.261 3019181.558 2300012.204 2771362.478 3180418.633 2184755.122 2157777.83 2446245.943 3398080.819 4130710.523 2133767.082 3308190.216 2367950.624 2276142.939 2606135.194 2681494.345 2173780.279 2039399.821 2814351.375 2848751.896 21438597.59 14630964.5 16463714.31 14822819.73 18624948.79 16368700.34 3998427.697 3818509.524 6629542.342 1205739.359 6795886.524 3352116.345 3227426.028 2499113.103 2710628.733 5470223.562 1730475.077 1599021.375 2247150.798 2609997.335 2449231.45 1408997.059 1590143.021 4766222.749 2167117.504 2559018.008 2521278.596 2496936.843 4318605.082 4690167.207 1382569.474 970654.6181 2542846.773 2682330.329 5974956.482 7279865.607 3233854.835 2363380.731 6300745.321 4925133.388 8901420.97 2126844.649 1589992.813 3130624.183 1762257.405 2047230.832 1490045.64 1895461.86 14996591.93 14803735.76 19612959.99 15251617.82 10200554.09 10779194.05 3663293.756 3379468.906 2753484.755 3212141.479 2738426.055 2424320.347 3397954.581 3077965.319 3883918.464 4486547.574 2910066.952 3825108.006 1875847.266 2422900.686 2115809.044 3700016.405 3299536.022 3479345.233 2231156.899 3256864.637 3163320.793 1950527.038 2810367.122 5352831.454 2892101.742 1566863.3 11679659.43 6598891.802 3049587.815 5990522.876 2056104.738 3745653.468 3279693.53 3567122.186 2255391.748 2913148.288 1820243.497 2406895.657 2738079.079 10376150.79 7332572.614 10464962.32 31232518 170.8324_29.1 - - - - - 170.8324 29.1 4 170.8538_30.7 1972854.625 4495615.594 3474686.481 3866470.081 0 0 1346028.543 2429003.106 599510.8799 0 1842908.917 1880981.289 0 1457749.247 1749421.658 2057166.821 1937656.592 2025741.746 2060437.33 1943067.291 1843738.943 0 964970.1618 1013774.838 1576084.987 1899583.768 1420332.032 1472954.136 1777835.664 0 1052316.492 2402202.42 0 1650528.222 1809937.152 2212878.622 0 0 1659079.031 1394138.414 2146417.871 0 0 1615859.32 0 2970559.129 2281823.12 2039342.963 4471811.655 7191335.736 2965145.969 2589959.069 1235596.728 1347238.404 1995608.668 1463123.812 2333443.101 1299281.111 1918016.366 1565932.92 1837111.622 1386461.466 1934880.774 1992857.538 1897164.005 1076803.832 1433319.508 2029762.557 1915622.859 1779235.366 2008125.828 2024533.773 1581586.716 1045908.625 1476268.4 1953422.773 1882578.905 1351466.443 2088783.475 1304363.307 2078717.924 1622023.895 1130540.703 1027685.849 2091743.303 1656401.508 2099391.974 1982541.549 1507953.985 2245731.821 1613381.158 2397235.339 1989206.17 1536799.284 4216026.196 2386739.036 6206057.32 7473967.664 3048310.441 2809572.874 1349815.034 861407.1962 1413584.454 1394825.374 0 2120029.981 2744103.689 1760301.611 1100044.488 0 1985691.571 2513262.791 1389487.923 2299043.181 2185981.232 2151496.736 1720012.673 1559023.935 1907305.351 2004128.143 1162184.944 989042.5836 1217655.577 1475345.998 2318743.526 1687959.85 1634522.67 2302376.992 0 0 1801811.467 1665649.98 1411266.268 1370805.744 0 2405909.751 1743079.012 1842607.878 1329678.526 2654679.24 1264420.563 1938681.994 2046860.611 3182636.147 4494982.71 3892810.179 2975466.766 3192449.604 1179630.508 1384842.543 1246735.196 1459850.232 1216265.541 1340903.828 1070344.227 1746038.689 1377940.983 1614729.152 1720501.925 0 0 3572352.696 0 1020347.93 0 1397537.527 1905703.337 1365589.256 1479469.586 2461293.409 2806130.773 0 1557527.957 1916034.154 2638881.547 1021628.981 1797670.882 2406391.998 2459874.946 1711416.656 380653.4947 2572887.568 2005048.047 2290526.812 0 1768875.57 0 1816981.93 2769940.171 5921509.963 2168068.923 170.8538_30.7 - - - - - 170.8538 30.7 4 170.9434_26.1 92675978.64 53593277.36 68494949.84 74919868.56 108083022.4 100348954.9 93148831.32 81965190 89594457.35 89770721.2 82626834.99 77939894.75 64569190.26 89335200.01 76604450.87 71218808.2 65615306.55 77832517.69 79928987.94 88748970.76 88193841.01 95168961.68 89414934.37 96979512.26 99016842.55 96264798 84292971.83 81885045.04 87467532.83 85217789.2 87020299.19 89196669.69 77925853.44 84505734.97 93318490.16 85101755.35 86906489.72 93924862.88 91749107.05 90533264.41 99140571.76 87720894.23 85358225.57 90541754.39 100886216 101808839.5 72742170.64 71582351.5 55724762.45 52031786.6 80548352.26 80672868.23 90012060.09 84071298.83 92486971.87 82822250.65 90647799.06 90390963.08 90002835.48 87233182.44 91166924.47 94104144.89 102212802 97367697.19 89433232.45 88512491.44 80183513.94 84923502.65 80257781.94 85711197.96 81705424.54 88226473.26 106889134.1 111639695.8 85395203.92 85315278.14 76762765.45 81217658.83 79924139.09 79926412.84 86033728.72 83931694.88 82849512.02 84971056.82 81736820.12 68705210.38 85229020.38 85616655.33 92984331.15 85659129.65 90117573.81 80362055.77 96876012.15 97333335.09 78111784.82 83894924.36 49529688.59 54678225.32 74111728.51 75695584.06 103171666.1 92484548.44 85493617.62 84286485.1 77882320.76 93976262.18 92925792.04 96474402.7 94602160.09 90796330.29 69029370.06 80875060.14 91709286.4 78021553.2 83025041.14 83060617.6 90542399.35 86391674.39 88101093.92 92679375.15 97955833.82 105120204 92430384.29 85137475.73 58201279.35 72799570.11 91951990.46 85633732.76 80771719.25 62384682.77 93576560.47 79417025.06 81567584.27 89703098.95 89424161.46 93859848.58 88854679.64 88315275.84 98306143.34 97602255.64 94962769.76 94896300.43 83243076.89 75383317.74 55259846.84 59811672.32 71502701.41 78842902.76 108926248.3 87949808.74 90012831.57 86564740.49 88151909.21 91561663.3 91784884.84 89817590.8 90347403.49 85066604.33 78870194.06 86888813.63 99296563.83 93015404.7 90741869.78 90804648.31 91342921.79 85286325.36 82432384.49 86171570.5 89109792.58 81029021.57 68974194.19 90602572.12 82329006.37 83315913.64 87112232.74 90887417.24 84107616.39 86447125.56 62434717.11 82445218.08 93831164.93 84687860.41 86391998.82 97034588.32 96519466.55 92607712.47 91206486.79 71354502.06 70466658.8 56287731.61 90012789.17 170.9434_26.1 C14842;C14844 Bromobenzene-23-dihydrodiol;3-Bromo-35-cyclohexadiene-12-diol;Bromobenzene-34-dihydrodiol;4-Bromo-35-cyclohexadiene-12-diol M-H2O-H;M-H2O-H Multiple NA;NA 170.9434 26.1 4;4 171.0055_44.1 0 0 0 0 3006592.723 2289320.166 1304138.236 1083002.799 2835804.565 3905476.43 6658049.013 9929658.733 6889113.772 9506417.906 2031618.913 9970825.948 7691821.414 1702839.462 8051427.581 1550674.854 9897343.533 9477127.812 5133182.823 2326282.451 2872205.019 3666744.606 1218051.507 17150503.65 7938525.846 2835291.541 2791530.9 3497044.898 2500781.012 7638978.099 2812408.014 4592673.756 2853385.797 2825431.306 1942567.472 1950941.45 1370391.729 8209183.31 5325863.447 6570578.321 271747.5692 1109483.069 0 0 0 0 0 0 938838.2896 1565987.454 6962507.194 7149285.54 2207519.078 2115104.973 319016.358 11626790.07 3594606.589 4698639.793 8594884.875 3632652.721 11787171.63 1755452.811 1115710.734 3829829.498 2788798.507 2455086.714 2967196.177 2517226.808 1113292.271 1342884.137 2563647.469 8329390.261 2844325.19 432048.2922 1394776.403 6724407.485 2135939.485 3103343.163 4671284.843 7839217.161 9303082.327 3579325.898 2393997.757 3230920.453 2327143.677 8173502.162 2814614.399 10421808.41 0 0 0 0 0 0 0 0 724985.0293 543166.3962 18992387.88 2706209.236 2239289.013 1800584.786 2606433.384 2270169.735 5759511.861 3932881.909 11208940.67 2225325.294 5912389.01 14295969.47 1454698.705 1756441.68 3700798.803 8699284.108 1094739.78 6177061.747 496678.6064 612368.6293 6921244.656 1178408.226 3442722.321 10115812.73 2820333.117 3385501.437 1187691.636 4552988.54 5209737.103 3667633.352 6275953.382 733133.6234 6844225.517 2473569.289 5196790.017 2697945.478 5266389.069 2375241.396 601761.9133 466893.2348 0 0 0 0 0 0 0 0 7190995.072 143406.879 795136.6749 462923.7873 4667053.45 8394208.814 2244080.091 6964384.714 1168497.848 3291788.53 2742438.614 9977063.155 10041828.97 4381112.341 9541589.957 4970951.693 11015264.16 0 196271.44 9711060.373 9104341.257 3033611.953 1062024.53 10396228.31 1357785.533 734193.4387 6732670.682 4184417.686 754009.9937 10170578.91 6674229.825 7327026.993 3154577.465 7161956.05 2155565.693 0 0 0 0 0 328411.8628 171.0055_44.1 C00093;C00623;C02979;C03189 sn-Glycerol 3-phosphate;Glycerophosphoric acid;D-Glycerol 1-phosphate;sn-Glycerol 1-phosphate;sn-Gro-1-P;L-Glycerol 1-phosphate;Glycerol 2-phosphate;beta-Glycerophosphoric acid;DL-Glycerol 1-phosphate;Glycerol 1-phosphate;Glycerol-3-phosphate;rac-Glycerol 1-phosphate;DL-Glyceryl 1-phosphate;DL-Glycerol 3-phosphate M-H;M-H;M-H;M-H Multiple InChIKey=AWUCVROLDVIAJX-GSVOUGTGSA-N;NA;InChIKey=DHCLVCXQIBBOPH-UHFFFAOYSA-N;NA 171.0055 44.1 3;3;3;3 171.0274_19.2 15772132.29 10013701.1 9001224.472 9907577.261 12878304.16 12609613.54 8221933.186 51790165.3 17810975.58 10667175.77 27236583.44 19528595.27 138721695.3 23501568.45 38212295.82 40126834.48 49516141.63 41842817.53 39011509.97 13924758.02 23768054.41 28912517.23 10445625.14 9200589.63 11815805.52 12291294.85 8817428.588 44203151.99 29508941.49 17847183.77 26077754.51 9578257.869 54998462.29 25894392.02 15379560.44 15882236.47 13892561.08 10534386.51 6382434.364 10352292.28 10117124.07 39028282.74 19738829.17 18976975.1 12099589.18 12819012.31 9878536.009 9703543.22 10761531.23 10887846.48 8920995.622 8008813.825 5955740.989 5611770.649 6137189.609 28195472 31709961.26 20049164.79 59758044.57 22323814.32 5541606.837 12806847.81 9300511.738 8918487.906 9652307.076 8881933.959 27924139.44 12688382.38 7979454.365 8969736.375 26508843.26 16148011.6 6409559.92 5635808.205 16619191.79 38653962.2 36229302.26 35450561.46 73220422.1 20172944.72 50709333.11 6895843.256 72587488.46 18905340.3 22028371.17 105234928.5 39608520.93 15850025.15 11485156.69 18142521.76 48134649.35 25739788.02 10669729.28 11019664.97 7822788.913 8177882.418 9628304.189 3963638.801 5011340.505 5524856.333 3629069.876 2922073.95 20429361.83 24984147.44 48009952.67 6464407.967 19779910.47 10007219.93 8409815.601 6565660.08 43142405.43 20655490.23 34867206.43 41280796.39 50876477.18 21028397.87 40313096.23 20439167.43 13984790.23 27565811.41 1935761.135 2401208.729 10832315.6 43325730.31 79598124.19 39387717.41 10918660.69 14870831.8 27743261.85 100667426 30971829.92 53726939.75 42257746.98 54906596.66 16501112.26 10933199.26 11088118.19 20433033.65 23573503.13 3983746.762 6456289.403 5842479.276 5201695.891 4707655.243 4643951.156 5471982.81 6657514.38 6066427.355 4341344.478 4467517.183 65044519.26 7684930.347 12706114.95 9314277.068 30731683.78 15976873.14 78648563.33 29154920.46 26232009.91 21116720.73 44657438.39 19843751.51 86836774.79 22216305.21 7089330.518 19103494.44 28623619.92 4145524.98 3719131.626 52993618.71 64959371.98 9557979.884 14242926.6 16391524.9 62518565.83 39625831.64 19791985.91 14146523.2 42887266.58 15078714.92 15804688.48 21722910.54 18541935.08 3925777.227 43326276.07 7771393.753 7700126.772 6147729.808 6060898.077 5970817.524 19001292.58 171.0274_19.2 C08241;C18496 Sodium 2-O-L-rhamnopyranosyl-4-deoxy-alpha-L-threo-hex-4-eno-pyranosiduronate;Lepidimoide;Oxadiazon M-2H;M-2H Multiple NA;NA 171.0274 19.2 4;4 171.0291_131.7 577849.6499 210533.1226 298130.1152 333320.9557 415696.9743 238808.7281 243383.0823 267201.1099 0 365984.3744 288042.1769 189415.3392 0 373584.374 330116.1306 197109.5295 300259.5271 255335.7618 193163.8938 236751.2558 91304.45901 206549.3423 166037.3142 317027.1402 102825.5009 304848.2693 430854.9808 67128.57374 226486.6472 217141.6943 297749.0027 268491.6728 0 132517.1452 191052.2159 324066.8475 227222.4387 0 402822.6316 303913.0546 435750.5537 385567.8369 319610.2734 225690.6273 236049.4265 499686.4473 260297.2514 322479.1574 412559.237 396510.9407 321014.2801 261667.9536 285890.5937 184493.6954 81072.04466 288407.4669 436316.927 297487.2216 316650.6825 202987.0075 260741.5713 262520.1046 440001.3153 484083.6336 405559.5404 242757.547 0 259865.1005 282811.3422 194555.4661 455010.6796 0 220040.5167 232023.4021 335139.8617 348485.2984 213885.8285 336915.2159 132035.4696 232862.6777 239847.4223 286181.7969 238140.2593 516263.656 362354.0108 193956.8464 421895.5325 274587.3944 53052.1591 193041.9088 275872.3763 314894.5617 298828.3141 209727.2812 185374.2991 337686.3004 237354.0742 381700.6974 301309.6375 209424.0255 296685.5371 180637.7755 267289.9571 268277.1399 264251.1361 370115.2564 407102.2721 256520.1333 150671.3314 300928.7211 286703.0767 267038.7361 373312.367 381030.0939 466606.2463 107182.5257 346225.7734 260980.157 305396.5742 465441.711 270846.8788 440700.1871 215199.3852 234355.1565 0 108883.2033 224568.771 457338.3019 356246.0191 0 242965.0924 181694.7419 308205.6198 180240.8599 199059.2871 202690.4177 146914.9307 373405.6387 330529.2267 199006.5238 225466.0861 98481.53064 333904.711 304864.8571 284906.7445 192170.1329 218426.2498 284920.0901 259288.9721 409813.2826 307783.9438 249311.6066 354293.9276 100581.0836 387936.9545 259939.3272 249890.1759 353994.7917 239469.5889 211123.6324 213523.2302 276075.5349 0 292448.8584 177629.6595 227262.924 212222.8627 518274.2154 201759.1015 0 0 353467.1063 393246.3603 324442.3545 0 224379.843 177458.6757 365845.4403 228249.0789 272153.1878 201328.9008 313763.2359 466098.4668 192137.5809 423203.8131 263102.0129 51852.42264 227105.6463 147474.1533 229668.6896 505921.2377 171.0291_131.7 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 171.0291 131.7 3;3;3;3;3;3;3;3 171.0403_184.1 9310198.704 2958516.423 4419931.972 4149651.594 4531286.986 2121951.377 3186103.624 3011436.051 2034660.038 3552991.956 2456021.803 1762451.071 2979561.113 4260352.701 4654356.824 2084951.617 4672912.611 3432862.419 4771854.169 4808810.446 4905368.289 2417026.779 2202438.609 2599991.8 3810347.432 2077517.624 1845379.996 3314248.588 3111557.043 2417252.478 4821247.092 3452633.669 4302629.267 4573882.844 3476886.601 2157380.767 3605029.494 2850881.097 2201862.559 3502026.592 4413361.848 2177547.094 2173079.906 2836896.03 3260946.72 2159600.488 3456235.331 2886384.616 3368390.305 3706868.39 3363467.244 3348064.72 1404894.517 2213370.616 2964142.925 3052917.518 1890110.477 3254017.764 2085328.89 3049484.415 2171861.187 3140315.887 2754445.346 1239444.917 8735950.76 4019078.059 3435727.148 3220958.555 2869878.689 3636525.709 2090125.337 4613279.109 5622355.132 5402679.928 3623233.96 3116802.454 2040890.07 2571544.816 4854183.079 1827667.865 2386066.07 2052314.764 3250281.282 3731636.018 1846409.259 3383529.61 5153278.959 2391308.942 4338594.937 1738474.642 4324767.612 5204056.207 5104700.281 3452748.939 4998852.033 4937027.367 5589481.001 4697615.239 4257676.413 4186484.889 0 4471043.747 2652884.143 2514895.924 3435742.923 4652916.68 4769816.955 0 3123026.881 0 4497358.629 5034447.695 3949473.571 2120115.442 4950965.086 4834456.981 5121689.196 3245262.63 4758160.929 4810446.293 6144082.317 6044204.804 4897563.276 5034079.234 4740976.417 2247612.551 5034220.085 4445353.386 4075001.929 4272828.949 4438839.12 3475094.417 4780128.576 5526488.709 4861072.883 0 3369876.687 2769390.316 4677029.23 4920260.819 5077398.789 5067905.228 5269102.834 5144997.034 5385272.159 3522636.957 4895445.491 4921190.938 6959008.35 4664674.758 2542439.603 4332687 2158905.582 5701254.593 3646274.63 4786302.967 3384141.404 1828481.641 1785704.096 2078087.318 4433804.092 2081616.844 4450418.362 3425770.53 3624653.986 3492633.283 2130672.343 4217653.29 6022887.399 1734826.845 3102264.924 2094702.668 3828441.183 1867184.89 1763913.566 3301321.778 2014366.513 5305815.039 4080439.581 253297.1264 3418233.419 5199825.537 1919974.643 3288864.722 2297619.637 3555195.405 3552772.705 5128298.072 3684494.149 2667125.492 5939381.206 171.0403_184.1 C05565;C13739 Hydantoin-5-propionate;Hydantoin-propionate;(R)-AMAA;(R)-2-Amino-2-(3-hydroxy-5-methyl-4-isoxazolyl)acetic acid M-H;M-H Multiple InChIKey=VWFWNXQAMGDPGG-UHFFFAOYSA-N;NA 171.0403 184.1 3;3 171.0654_157.6 1772714.763 736415.8176 827643.6001 829373.0639 411696.097 576277.6708 710363.2622 1195828.276 733873.7695 1369203.583 897421.2752 1241179.424 925066.049 1019304.348 751688.7365 669235.7765 774554.5629 1235943.756 531398.4292 1026408.157 1175824.259 1390948.238 1204093.944 859804.8646 1416341.786 1203862.432 1587575.32 1448713.646 495409.1931 760875.5817 751668.823 798032.1199 585612.3628 1082373.761 279266.046 398030.0094 394586.2676 950914.5988 918245.8988 871766.7027 1459490.418 632923.3405 536190.5567 1007281.193 823772.3633 1301479.144 696647.8923 286683.3139 377399.6495 389656.0691 806922.4941 605917.252 470881.7391 524866.3217 797173.3501 517784.2048 1619074.017 666189.8012 686291.1908 761740.4655 1106673.974 864984.3364 1805564.215 729609.662 1353499.294 1321547.89 1332123.802 1547384.808 1013435.532 1291449.725 1454674.912 1004101.103 940869.6283 1241846.616 784609.732 1284392.238 731565.4153 1207921.152 1391958.004 488995.423 703993.8203 732138.2287 493808.42 1224312.735 326504.1424 892474.3862 658317.8609 667294.4889 676026.1486 1030492.123 724736.255 321255.9603 1221662.017 545256.6143 1217560.127 1088905.775 609008.9798 1175520.792 586219.0313 277617.6186 324208.0709 1070261.822 256942.682 896246.2286 754132.4355 640338.1631 629690.1164 1009231.815 657972.59 1657698.172 1321598.626 1221850.856 781415.6954 502171.4755 748007.6653 1362915.686 639470.5549 862632.4987 944168.6129 603723.264 1081645.518 831058.83 0 1156120.452 1099696.284 974237.8159 1480240.372 1134682.522 0 1114845.732 1196380.435 925995.7679 1802330.287 715837.0088 1027345.385 1490808.68 830946.6302 761255.7137 1336413.239 1365367.5 1085842.78 933263.0006 717587.0439 572421.2742 841121.8851 794192.6869 483615.7344 708810.9252 589521.6019 1779571.596 647588.7008 946664.4348 466000.3636 1145686.274 1329237.744 1846073.675 951976.648 1338235.68 543641.093 234871.1351 533739.4643 609603.2183 1319851.508 1268654.108 1513185.895 726025.9113 715150.8057 1452789.781 926337.9873 552039.8167 611589.5478 1698622.527 1046408.587 1101376.7 725896.4782 803734.0862 934756.5938 1162623.486 256714.9123 902526.2039 540976.4095 1604149.652 915346.314 1245390.855 1223129.54 761345.5407 1023704.197 809708.6692 998735.5084 122787.1784 582083.0999 171.0654_157.6 C11652;C11653 8-Epiiridotrial glucoside;Boschnaloside;Iridotrial glucoside M-2H;M-2H Multiple NA;NA 171.0654 157.6 4;4 171.0763_52.4 1496542.691 534509.8112 2365070.095 2436691.501 0 1341334.745 0 867928.7201 171809.5621 0 0 0 81371.29349 74371.06003 101463.1296 44336.32635 492644.3779 161483.4202 356047.8106 39670.10772 37687.85291 155157.8694 112585.5726 0 241049.3088 41981.27557 38034.17981 74070.14848 375872.309 633147.5015 47152.77483 0 1196509.919 75102.86019 114586.6344 44980.36064 183604.8767 246357.7507 339775.0436 229880.0573 37761.40907 0 0 76635.41941 63332.20355 105635.7697 2235376.383 2282395.762 1285436.803 561112.0819 2901241.188 2731989.426 0 0 0 0 0 0 132199.5979 306108.8084 303539.4654 108880.6897 139573.4443 79445.23512 0 0 0 79095.13037 72325.24595 68473.91484 0 0 0 109788.2428 115420.8682 171451.9395 115252.8823 0 0 0 224990.5942 0 0 572413.2913 0 66574.0107 0 0 305678.736 0 356277.7273 0 283298.867 0 1876245.408 2219509.426 381136.7744 314103.025 1699562.724 2163918.753 0 0 0 512820.2897 127614.5962 0 0 956092.7988 248122.4081 122203.0678 345803.2942 0 0 0 0 906323.355 0 884902.3844 0 367427.2278 0 0 0 728515.5162 679956.986 0 0 0 1160513.802 0 0 814036.2182 1249015.58 1049008.364 123804.4169 0 0 610441.1494 0 569274.8423 0 0 1484649.601 1313690.931 677691.826 561502.2435 2362887.544 1917345.135 527399.1212 0 0 0 0 0 0 0 0 0 0 0 0 479222.5219 0 0 0 0 0 0 0 0 0 0 394502.0391 0 0 0 0 0 0 0 926883.6148 0 0 0 0 698261.2971 0 1984122.863 1792829.185 619496.7852 1598793.797 171.0763_52.4 - - - - - 171.0763 52.4 4 171.1018_255.2 5004843.856 1917377.349 10618952.52 2286098.405 9124122.491 18914922.52 15053292.12 15982465.9 11671475.65 10033921.24 7347459.007 10424278.96 10419958.38 14049679.76 7688398.409 5486544.962 10240828.87 10860102.5 11294763.25 13854713.62 10768504.04 2616558.072 21161540.06 1286016.178 1930048.167 6183812.322 2559413.86 5685523.769 6525889.974 12583292.3 6030184.191 7238142.169 3057833.133 7294472.57 5581951.507 12747439.1 3967365.254 4269320.77 5895548.368 7536820.261 5342799.363 6382738.51 3194731.771 6554173.742 14090626.32 5966389.569 2763596.669 5362975.459 3528511.806 5926441.815 2870188.085 1000407.144 5569183.9 1747714.585 5996701.691 13758827.86 22878240.11 10063239.79 2281547.877 6184522.281 13021753.56 5841041.386 16891134.33 15862705.74 10081372.78 9008484.006 7922680.592 10012763.99 12283188.23 14243090.03 13034385.98 8191610.732 15218937.33 16866531.6 2654985.929 3985353.72 7812086.047 12790484.58 9158013.597 14255942.85 8796875.431 4866199.657 11776371.73 7537915.971 6199103.693 3763511.708 6522332.495 3359352.045 5362716.746 7565860.226 4333692.916 1339272.919 7738515.71 1781164.738 5080682.919 1284648.832 1278857.448 3976750.938 0 0 9997658.687 7880632.64 16074503.82 10344840.99 3863272.387 10250385.35 15655712.04 7221068.429 9372113.179 9819732.964 11412743.2 10830607.37 0 14449941.44 13045033.68 7348936.045 5266179.884 10281069.6 8093913.3 9835317.068 11572033.79 14658845.58 13715707.77 7772948.186 3813620.981 5413956.968 16035691.4 7721442.833 4697128.094 12094784.47 8565040.971 9124801.794 6680654.087 7990910.779 6926394.169 8448349.731 7976136.498 0 0 4906064.46 17034725.92 16679470.97 2723927.728 14799621.25 4698964.136 0 0 0 13630060.06 12545584.79 7008670.623 13045011.55 14906373.01 5561652.185 7982211.818 19856522.79 16721959.54 14196557.22 8372441.416 7197068.531 11503921.57 10577784 1742750.121 1955014.985 12096700.53 10605658.11 6449356.894 8957619.503 9591267.545 11035674.1 14904621.73 9741509.781 11618335.48 6217227.891 3250334.798 5380003.229 8427538.429 542090.2911 7858568.647 7213996.848 9138694.051 4491985.267 8166973.928 11194410.22 4185088.473 19871630.37 11212226.19 6788253.517 2033064.913 0 12286887.11 171.1018_255.2 C16322 9-Oxononanoic acid M-H Unique NA 171.1018 255.2 3 171.1382_258.6 5489169.188 5899298.76 4571754.046 3934759.751 4848742.64 7684261.016 4574238.098 6904651.373 5537272.162 4594545.968 6426387.108 4111023.469 3077697.454 16993601.74 16694283.32 15357889.34 7550647.65 3878036.976 3720924.033 4960884.708 4531996.83 4200200.856 6000061.353 6213428.377 6078412.886 4215375.249 4345067.359 17478239.66 14719957.66 12413057.15 4694913.191 5519518.238 3893050.479 6598331.299 5516483.993 4110967.289 6299038.995 5103019.757 4803855.902 6091259.108 7611930.497 14949434.09 23544165.12 22374349.75 12020921.25 6692084.056 2597751.746 5749175.87 7458517.782 0 10322314.31 2345972.227 10643670.91 12778554.49 12180662.86 9165844.325 19612486.52 13736525.01 7705100.561 10671295.19 10035436.98 8249137.342 7985693.865 4317978.752 1904811.142 4915133.509 4992271.9 4426735.711 4356949.773 4849896.784 5719366.589 4390585.38 14437317.93 14381375.55 7430506.485 5557372.525 21933621.21 8050743.521 6584278.805 5142354.526 7200099.716 6289703.743 5836333.864 4632900.329 3885472.852 4051995.654 4639224.834 8716198.836 2931662.976 4946526.618 4115452.435 3721425.686 13524819.53 23727124.39 15740315.77 3947108.039 3484638.105 4539093.975 3939028.718 2285170.36 8711615.001 9544726.448 5738076.917 5474736.084 4324500.964 5209093.928 4131607.822 4204874.381 16752740.23 27030440.55 12739531.68 21719565.53 21612651.01 3359284.941 14849303.14 8572682.524 3685010.539 5463467.107 4859553.414 4973394.665 11490907.56 9528867.501 4941295.764 3848090.5 4461136.993 6584112.058 12568353.03 13291485.97 9838534.547 7770158.302 4375496.469 7156604.341 4385763.839 3779872.939 4411573.517 4676439.029 3840206.702 4112031.126 4258197.868 4467597.865 15540712.33 18151713.23 1085221.246 3503234.882 3018765.72 6308337.407 2753787.378 2819301.552 5000951.849 4403677.771 3482583.067 6952737.001 5098654.251 2293801.224 4130721.645 8875837.537 9773895.053 7269572.186 7544333.008 2730934.794 2502859.76 6830385.073 4278197.163 2601444.572 3303692.63 2784411.819 3224084.811 6682640.032 4560165.691 25515873.61 19723350.94 19135155.72 11012641.26 7150044.341 7177629.819 6380200.69 8743518.433 5484891.569 10268665.53 13470455.56 7981028.326 6665723.966 13721695.53 18703445.1 10170168.96 13375103.92 11775372.1 3054467.806 6796524.881 3769925.438 10874864.14 171.1382_258.6 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 171.1382 258.6 3;3;3;3 171.8334_21.4 1842461.648 84987.66936 0 3988730.758 0 0 0 0 1052277.808 0 0 744128.5951 3182809.399 0 1578664.315 0 1255725.419 0 0 0 0 0 457838.1759 0 1368035.39 986542.1665 2627172.664 0 0 1127137.227 0 0 0 0 0 0 4408789.887 0 0 0 0 0 0 0 0 0 899677.4509 0 0 266833.6493 208707.014 234021.2533 4730541.989 3300221.582 0 1775256.621 0 2159249.827 0 0 0 1835905.274 0 1191800.957 0 0 0 0 0 0 0 0 1549900.706 0 0 82640.00096 0 0 0 0 0 1969222.286 1650954.526 0 0 0 0 0 0 0 0 0 0 0 210582.1021 200241.8491 220602.0931 285134.4823 347654.0635 319349.0758 0 0 0 0 381725.8141 2893660.589 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355819.1031 0 2252768.529 0 0 0 585407.8859 2004144.704 1428993.704 0 0 0 0 0 0 0 311736.9416 300648.0575 364100.7344 237672.433 240834.6157 302220.1621 0 0 0 0 0 3538648.636 3226904.376 0 0 904323.1965 0 0 0 0 0 2650468.324 0 0 0 0 0 0 0 0 0 0 917685.9685 1893293.581 0 2848298.753 0 0 0 0 0 0 0 0 0 270023.802 210613.8698 276114.6539 527731.1902 171.8334_21.4 - - - - - 171.8334 21.4 4 171.946_185.1 280451.8923 3776938.327 1859987.274 2062663.378 473931.7027 467983.2415 274104.4704 379817.007 303753.1975 292147.2033 379275.3618 453800.7729 283028.1814 379201.4253 362849.967 572722.3733 722803.4888 513523.5011 646900.1531 571560.1432 697871.1329 561852.9646 497748.1546 498911.1259 477060.5699 392140.871 362015.5406 563263.5028 491529.5194 721662.5687 416852.8998 322193.0381 513708.9909 401220.6084 311662.7367 390303.3911 413232.7902 339618.1509 238999.451 237869.4639 249389.8474 327875.4019 479298.3076 338307.6772 263574.9103 273139.4043 565717.8615 2036684.237 1585213.248 1823720.805 2910082.487 3062715.5 982688.8547 588322.3416 713596.9108 910372.5921 840083.0066 604469.2428 516333.9039 488071.7363 520610.559 421194.7871 671347.5494 587545.8785 450138.3961 354868.2851 408472.7394 441035.3175 332559.9056 532717.0019 241146.9968 299757.0583 325442.7805 361961.6548 417549.3476 472030.7163 567494.943 400314.4479 339215.4967 487613.5959 454114.3754 633523.4841 563100.1895 457539.2288 320566.81 434045.1142 284905.1671 296830.7294 258439.5882 334757.6217 310571.2062 445918.754 277716.0969 341569.9986 0 0 0 0 0 0 755295.4067 544862.8804 966016.1079 451612.9388 431586.0221 517636.5716 487626.5089 462635.8401 611254.4139 392555.3345 484523.8524 553205.0069 491775.5645 464913.004 450218.5705 601218.9479 378160.7027 390484.9591 352388.5564 339817.6488 199385.9025 266612.8943 355649.8337 378717.1213 647924.8901 679258.7308 492011.4196 453291.3298 554262.2022 787373.3534 714911.8745 526677.9584 721898.6649 475597.0713 856205.6543 435735.9082 448286.8844 552674.333 412180.3011 523582.7762 336514.0172 330066.2055 0 0 0 0 0 3066220.786 791710.1488 607448.5868 980690.0066 468363.7508 501987.5481 329661.3853 522658.3428 271538.6107 400984.0298 1298072.182 696944.3775 353034.9719 327112.7406 788782.5106 409055.3175 453593.4335 443477.667 560095.2557 513989.0104 594435.3161 325091.4417 401022.2769 543817.0773 337886.8201 283689.5841 882392.7573 601324.422 461339.0417 490222.5222 423758.4126 677904.2981 570664.1919 481473.2186 291954.425 380125.4768 549836.9319 734944.5652 487495.3913 0 0 0 0 1381619.976 171.946_185.1 - - - - - 171.946 185.1 4 171.9461_36.8 8680555.013 34468049.51 12342578.61 12326995.72 7684697.779 13153905.86 11460999.57 13654679.65 11748255.67 17598124.03 20481096.37 13740847.11 13097420.13 18648358.96 9324753.515 15755800.18 11610620.08 13185153.74 22112926.27 15677447.51 22245120.4 9970610.524 14129555.93 13689783.61 4282751.439 5429706.292 11207785.46 18920736.99 10896295.24 14305462.15 14275429.15 11999690.16 25128136.09 7941928.325 9262876.616 16038916.43 18380820.99 18078256.8 14668195.98 10848269.86 15244906.01 11652886.1 11607291.77 11195728.44 16886264.64 11592160.46 10357057.89 5517203.591 8020117.43 7023939.644 5382457.029 3438171.028 6810427.133 5537715.411 9195819.347 6653092.464 8158570.792 6230271.593 2874001.103 11285117.51 10259921.87 11759193.74 17681555.19 16891523.62 23625114.19 17725572.21 16128033.16 19866788.42 15756942.69 13117450.77 17214511.68 18605443.35 16678903.85 15845614.98 14527890.85 18686144.04 16073947.89 11933840.41 14893405.31 17231661.49 13903291.43 15270045.67 21445033.17 15193008.59 18558016.52 10965023.83 19784507.52 8633363.656 16568896.25 21548492.27 12620162.81 18821366.37 22972064.31 23505214.79 7281101.015 6555640.31 13600698.08 18591061.36 5833904.188 7932008.373 6974293.199 11185134.93 18944008.45 6571933.172 11576217.58 17755485.21 15362563.15 16857529.88 22874003.83 8653901.596 27536155.32 14658494.18 12184028.05 6158297.606 10992285.91 16466960.94 14357705.4 21651625.6 13844606.81 16215546.4 3603929.107 10821286.34 16529587.39 10990800.1 10719001.67 20447396.65 13153158.79 9597966.21 10121156.7 12715216.22 20200300.26 13857946.72 13911733.08 11920258.62 10451598.03 15525385.21 14026679.24 13912511.73 12805821.1 13639024.81 18559956.52 18341568.95 0 1703780.325 10990443.02 12490221.6 3656569.55 14568565 10726669.38 9316933.003 14673076.14 9385917.94 11737007.33 11925085.33 12376489.91 18235056.55 14255283.13 27298936.2 12471516.6 10600932.5 6072711.607 18814096.5 22887293.33 24063880.78 24420756.06 13821538.9 19142874.42 13137477.59 12002183.52 14851037.5 15696872.58 12912445.24 12331411.86 11248185.65 12060837.76 13861061.45 11071374.31 14440685.67 11919339.04 19156466.75 11049713.35 15823323.77 14521313.17 10610139.77 11721107.85 13022443.53 9055893.652 7291376.991 5173964.544 5849553.551 5610240.662 171.9461_36.8 - - - - - 171.9461 36.8 4 172.0139_26.2 2561114.711 1495704.475 1343405.822 1474205.645 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1265055.358 1227306.683 1573308.714 2156032.185 1746271.413 1502184.523 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 0 0 0 1859030.876 1280185.708 1935155.476 1917985.872 1720951.4 1559352.241 0 0 0 96161.20534 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1789240.255 1641099.455 2004142.798 2052482.045 1562873.57 1671806.163 0 0 0 0 0 0 0 0 808519.7047 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1455614.254 1536471.946 1869898.119 2338586.728 172.0139_26.2 C00366 Urate;Uric acid M_[+4] Unique InChIKey=LEHOTFFKMJEONL-UHFFFAOYSA-N 172.0139 26.2 1 172.0178_43.2 0 0 0 0 0 0 0 0 14654613.77 0 0 0 0 0 0 554544.7867 0 0 0 149017.4122 0 394481.9671 0 0 0 0 5699926.188 0 0 0 556043.7363 146177.0023 0 0 0 0 435394.1273 0 282375.5861 199831.2149 496346.927 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1235908.544 0 0 0 780145.7397 0 2047237.383 0 645965.4709 0 9863652.29 0 0 1089572.408 692008.0993 0 0 0 735934.2304 762910.4166 0 0 0 0 0 297808.2135 0 0 0 1339001.246 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 623077.3402 0 0 0 11489114.93 0 0 0 0 0 614179.1817 0 815835.4061 858746.5032 0 0 0 0 0 0 738012.086 0 12383303.5 978347.7743 0 0 0 403247.0041 0 2735383.884 0 0 0 949032.4078 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 838670.0265 592966.7511 2069042.723 0 0 0 540993.534 0 0 0 0 0 0 0 0 0 2097851.656 0 0 0 0 195310.2178 0 1585343.123 0 0 11059969.4 0 0 0 0 0 0 0 172.0178_43.2 C02419;C15533 Hypotaurocyamine;4-Fluoro-L-threonine M+Na-2H;M+Cl Multiple NA;NA 172.0178 43.2 4;4 172.03_26.2 3838415.599 976879.2525 1684604.035 0 1977882.391 0 0 2659290.804 1927294.498 565087.1895 3866762.242 2855806.446 9100336.082 3793766.976 2210685.835 3005540.904 1923292.226 2237177.489 1493951.211 4298961.894 2254930.415 2109084.677 0 0 1606315.815 0 0 2818151.51 2599607.003 2934619.921 3522427.213 0 2419624.35 2769122.408 0 3992206.1 5777439.648 0 1223496.586 2667153.106 0 4243472.022 1738305.757 2788592.739 0 1821710.895 0 0 0 0 0 0 0 0 0 3482812.793 2739201.227 1967051.888 2796355.017 6039571.675 0 0 0 0 0 0 4428635.806 4940908.107 0 0 3705717.742 4163244.161 0 0 4134013.696 1439386.782 2112323.453 2770751.308 1716855.29 0 1745820.522 0 2014405.722 4369140.147 3897728.693 3082113.2 3071694.847 2541424.436 0 5291504.638 1799882.687 3034657.437 0 0 0 0 0 0 0 0 0 0 4233002.828 2195816.155 1169354.37 0 1665716.43 0 0 0 2581293.689 5011581.259 1802351.637 2704554.703 1559026.406 2651002.671 4059496.267 3683331.15 0 2100807.765 0 0 0 2313182.427 2675170.145 2051717.525 4073629.758 2584954.279 2223062.726 3659075.859 3303061.351 2102734.725 3234604.009 1374976.491 0 5469214.122 0 3705932.781 3469135.041 0 0 0 0 0 0 0 0 0 0 0 2277171.869 0 0 0 2517818.896 982974.6682 2577733.44 2636585.456 3100134.211 2920921.66 3360260.213 6109377.405 3602785.725 1717959.545 0 2996188.714 1791537.969 0 0 2713547.158 2532812.487 0 1419718.176 0 2291845.206 3585264.386 880262.4052 0 2281747.712 0 3008147.002 2709382.028 0 0 3388941.939 0 0 3645501.556 0 0 8296468.011 172.03_26.2 - - - - - 172.03 26.2 4 172.0396_45.4 4532546.45 3241849.976 3230047.114 2829951.637 1011798.085 0 139129.7124 713535.1555 0 1710191.829 547405.0645 1316286.301 1186890.313 304041.2681 443670.3512 1269092.521 197370.8864 325783.0761 0 150967.9113 390808.1292 780963.69 172291.8914 993621.5997 772772.9424 0 672440.0707 297573.284 841077.9059 242213.2199 0 400824.7382 2570323.422 0 1141189.802 0 364221.6918 1523245.675 1146483.518 255768.1635 2062142.346 292861.0704 0 0 0 0 2913823.214 2874508.17 3275021.475 5315631.567 3918855.058 4043671.605 534700.8171 413520.5142 0 722228.2082 830845.9593 1324047.719 648945.8091 829054.6654 0 605150.8637 0 1003231.17 633581.7016 709143.0634 530888.6821 804615.981 518929.0489 473085.6404 582453.6268 340064.9228 797985.4631 746811.9868 526726.67 0 1270441.296 559016.6319 517922.597 712227.8226 549310.562 620312.4109 667732.1707 554740.64 507060.5361 1688548.408 609344.7837 0 625864.5648 598901.337 498410.4471 470247.2555 0 0 3407126.328 3429706.093 4583157.453 5406298.373 3382119.228 3704995.913 369294.3268 311140.8303 172461.7289 0 638923.7283 516909.9078 0 1118173.433 340264.7878 927062.1888 450445.8975 0 0 1401262.111 790883.0652 0 353796.8621 0 1232552.364 362418.6697 0 0 1047586.089 686554.8868 511681.0843 933146.8591 0 0 1519980.406 729056.0318 0 411547.8556 849291.1031 539574.2236 662942.5015 0 410498.9493 618428.8413 0 0 0 0 2725003.888 2717111.923 3905487.353 3596677.352 2626340.545 2473802.806 0 0 479826.6615 59414.99899 0 182924.0863 0 0 0 0 274736.6947 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138078.1834 0 0 0 0 0 0 0 0 0 0 0 2222013.91 2274758.784 3149477.737 2473065.792 172.0396_45.4 C06325;C06414;C06556;C14040;C19474 2-Quinolinecarboxylic acid;Quinaldinic acid;Quinaldic acid;2-Quinolinecarboxylate;Quinaldate;4-Quinolinecarboxylic acid;Quinoline-4-carboxylate;Quinoline-4-carboxylic acid;Cinchonic acid;Deisopropylatrazine;1-Nitronaphthalene;2-Nitronaphthalene M-H;M-H;M-H;M-H;M-H Multiple InChIKey=LOAUVZALPPNFOQ-UHFFFAOYSA-N;NA;NA;NA;NA 172.0396 45.4 3;3;3;3;3 172.0608_134.2 871372.0725 332560.5855 436691.4231 326269.3114 383002.9427 327778.1907 349940.8106 276224.5741 165320.9359 390187.4918 261480.9231 394802.3615 372217.1804 232072.6261 378107.2305 209775.3518 291703.2019 418342.9548 215675.6379 448059.4864 351714.3854 479890.1215 229460.2725 185102.4503 352099.3183 376848.918 386422.6462 260174.458 342105.7681 270658.1849 261246.5033 205237.4686 362186.002 264364.0273 153898.3764 216549.8825 140416.498 193075.6073 180244.2222 314857.4205 330470.7026 220283.2991 248436.4554 308368.6339 294782.3767 256537.9233 0 0 0 137387.0823 273332.6987 189796.0643 412308.774 417383.0817 346266.1803 298643.9672 459233.1717 468724.1519 237402.5821 216205.0657 440161.748 427391.6946 238945.1214 704398.9849 604190.7461 355160.737 166372.319 272130.7486 223812.2896 342054.8031 322138.3415 263257.5375 367975.0513 411617.2367 63712.46611 240455.9561 206932.5649 288193.687 132709.5531 319787.8054 394779.8895 325874.7773 269710.2112 415013.3973 304206.0865 228178.4229 279950.8014 286724.9159 423973.5606 342585.9339 234531.902 262173.6165 274411.5973 269318.1413 226248.5223 207803.9709 249205.1738 273393.0108 225321.5531 234603.9558 418939.6662 368725.0361 325426.6048 214350.9038 165303.867 315003.1955 249820.3313 307982.1277 300430.0671 276109.2712 263900.8698 410212.6273 360525.2974 202731.0993 334485.6064 341025.1621 519279.935 349053.196 553280.0857 368318.4833 219642.7374 442501.268 286540.0656 291577.4806 296320.2278 114873.5904 452281.4301 281159.2409 257231.3354 0 171805.3891 241292.3223 365970.3729 315915.2623 221286.4885 243919.5916 318686.9114 302197.7042 362912.9183 296252.2843 300541.583 321381.0163 189174.9069 286421.1646 454345.9505 260838.1524 254023.1045 225177.4892 316934.451 378947.0463 306842.7231 229988.3301 297977.1664 391353.4514 191231.6466 0 406709.9434 500719.5711 0 239699.1016 86203.0145 222959.1363 312450.2032 213897.6237 209376.9959 310591.9296 666623.0968 369940.5171 280712.3783 405200.587 284864.4519 0 237958.4428 0 207110.2742 484230.3384 389184.2942 0 314936.8586 327059.2517 316204.3707 175376.5833 0 273604.6368 287155.1514 279595.3471 402952.8821 275370.5135 317626.0843 252174.7527 445272.7381 172.0608_134.2 C01250;C12121;C17366 N-Acetyl-L-glutamate 5-semialdehyde;2-Acetamido-5-oxopentanoate;5-Deoxy-5-aminoshikimic acid;(2S5S)-trans-Carboxymethylproline;(2S5S)-5-Carboxymethylproline M-H;M-H;M-H Multiple InChIKey=BCPSFKBPHHBDAI-LURJTMIESA-N;NA;NA 172.0608 134.2 3;3;3 172.1051_240.8 725539.0977 465259.0951 590737.1022 619976.9414 1208277.269 1067270.419 755142.8544 755169.6825 739370.4466 543757.9619 1175125.255 535657.6304 482496.8608 598862.5228 556785.9598 262344.1649 653238.2552 506635.3965 412756.3579 587657.8385 492003.4291 532976.3161 814621.8776 491789.5499 911200.1158 837132.845 536554.8795 442087.1144 1014866.92 932599.2097 423417.7743 588295.9983 280751.1863 506310.479 592619.04 810884.0847 980394.8666 466266.1405 740472.0112 326569.2684 812748.634 690638.5405 1075674.925 1146002.168 517600.864 464050.591 897425.0312 316712.1966 1305283.266 606707.1598 1061013.541 1936487.757 1030399.556 1080906.791 636308.276 806462.6621 424864.0673 280631.8228 747448.0121 439274.4311 522638.6504 571738.066 376964.7226 1118443.824 580835.6236 735509.7031 589055.0063 1346393.003 796026.915 702898.5167 544572.4774 524965.3574 578678.6159 694781.4863 480557.7854 675533.9309 592005.3393 661123.5671 544788.9772 922333.4325 547357.2965 927798.8159 456014.1654 743967.6541 379057.4272 525285.3509 402867.8396 516097.6168 374659.1329 481734.0756 410095.6607 739740.0103 397516.6037 733462.277 664625.8033 879610.2975 368327.9405 1732056.24 998112.6032 0 621289.3301 578999.7643 651730.9532 291144.8705 686731.7731 847709.6792 524541.8395 704707.4189 402523.7394 798515.6184 627891.2328 1042529.849 357958.513 572752.6823 326530.7703 776408.5502 784561.5497 470097.1789 1020594.803 525418.9429 600325.4809 644560.3427 653097.5931 535086.1479 422804.0615 460135.2572 370094.1258 700944.4961 329132.6504 723927.4241 479686.456 584269.4315 564961.5501 384956.1788 653953.971 532563.4393 519172.2754 611344.4034 907417.7893 411951.772 437607.0468 527434.9128 1003470.561 1224456.061 613852.8114 1957215.892 667755.951 0 925046.8853 469322.6609 1297947.772 593059.4684 465558.6232 466026.4321 545117.8864 490572.0829 378123.8592 537951.7453 928494.8677 616415.4026 577291.9974 704205.4347 876123.0224 739704.7919 314611.6544 594644.4502 639430.5774 543488.9863 562694.2444 604462.5537 307387.8705 545520.9941 814258.1478 719551.368 494638.0592 463814.8295 368855.9115 708365.5217 709831.2966 421551.0664 390459.4251 620944.8743 465800.9584 661203.0983 927963.142 1022943.627 775337.4728 599224.8986 270512.7318 477276.9795 415105.0686 172.1051_240.8 C04170 13-(2-Methylcrotonoyl)oxylupanine;13-(2-Methylcrotonoyl)oxylupinine;()-13alpha-Tigloyloxylupanine M-2H Unique NA 172.1051 240.8 4 172.1415_217.1 861922.4641 304557.6688 435205.2781 560901.8795 221643.0202 510690.6287 328519.75 754962.7434 860228.6287 669682.4145 560453.2008 831650.7288 813662.819 1089866.78 693770.595 1080102.007 840937.4979 389044.4522 954419.1885 475259.9683 695677.9193 673438.119 418779.2393 691160.634 622142.4148 400288.6921 542424.2354 776743.6011 1346889.581 1296740.206 1271149.686 780593.4401 594552.4878 450061.2348 364284.1335 412399.7908 564607.7308 831897.942 574078.3702 638661.4152 594494.1303 782013.083 1023886.673 1323466.5 313733.8811 530576.4787 259425.5781 780571.7393 230570.8463 1382099.343 1652214.564 1497203.633 415500.072 356920.4512 1043578.007 699978.4064 750583.9986 557522.5811 311306.1498 684693.525 802708.1391 771335.8092 929717.5601 1167442.391 733476.1603 450929.1118 387353.1527 633288.8603 179665.7584 372267.4569 647120.8122 439640.7574 655588.7282 599609.0049 463241.3506 482751.4539 906395.3609 934813.2971 554852.7939 952541.6008 916400.8507 935920.6609 488150.0463 783325.0022 346031.633 360346.9888 281733.8684 710517.776 732032.1611 618070.3741 688979.7061 531941.0027 539699.538 686878.7435 1023388.809 283228.3436 516761.3441 669056.307 493205.3166 599680.5261 537619.6007 591400.2672 642541.2093 936999.6093 275844.133 698557.1696 636456.84 627816.5699 885782.7244 642920.9227 1656908.206 1293974.232 992502.9565 987217.4181 881074.637 1016199.22 773013.9451 864828.2783 580551.2116 650897.7691 606381.0341 971503.7328 410090.7182 582512.4669 240163.6145 328099.1399 528935.986 595141.8767 651281.7811 232195.3654 468462.3341 355241.481 293559.5526 731877.3755 1032204.496 517710.441 221712.4108 705346.1579 503764.393 630983.236 542664.4152 1289775.534 1303631.131 656599.9175 958448.041 708132.6616 548630.2783 852122.9961 370300.083 382037.6877 317886.0939 363553.4108 904434.8447 242288.0913 295750.4491 1291376.752 885392.2838 797752.4752 785079.4276 915889.1836 314150.0317 474084.4508 426197.0032 345768.8922 641543.6505 321120.9692 730325.7208 733132.3669 920842.6856 1652542.431 399237.5941 768927.5726 1079760.774 826993.5532 532309.0348 817431.6703 841210.7637 569874.5718 422866.9659 1054999.291 547540.99 663250.7488 702863.2216 1388772.574 1051017.076 909890.1679 311825.2228 391178.9543 959214.8796 709175.3205 810984.9171 172.1415_217.1 - - - - - 172.1415 217.1 4 172.8293_29.1 19426242.74 4617491.282 4141608.396 3220328.783 3495094.691 2156292.083 2116616.594 2317498.938 5872943.747 1730049.024 1751034.413 2084243.709 4303330.353 2199737.802 1787653.977 2444954.101 1897576.594 1103461.268 1257235.937 1670909.914 1153213.827 1289447.527 4629821.768 1570255.664 1542179.013 1688731.352 1558198.957 1186094.133 1605590.818 1794632.754 1516444.477 1529488.773 1682782.779 1584993.428 1341764.943 2217078.33 2148194.402 1461634.305 1179116.842 1168288.799 1979595.995 1336424.631 1542254.333 1351014.48 1599195.774 1701053.91 3072299.024 2765654.769 4024682.721 8234081.044 6886066.538 11274311.23 2513645.516 2399305.027 2481976.024 1379887.555 1547540.544 901336.8315 0 1931175.938 1635849.925 1435725.654 1115106.722 4450304.699 1996121.785 1419766.167 1352261.073 1443919.591 1299412.25 1760768.385 2255496.893 1705010.301 1779372.057 1776596.155 1711195.248 1245144.085 1262343.188 1254976.071 1464821.128 1062887.349 1111753.482 1476171.346 1717463.904 1723642.696 1190997.789 1951561.686 1420950.388 1217325.157 1416769.506 1717697.794 2457257.981 1106588.622 1466794.008 1527796.146 10189357.85 7040584.361 5656428.966 6242580.091 6561594.583 8208282.43 1686980.128 1788549.368 3208345.753 958063.3605 3186099.245 1882139.449 1401051.817 1489940.08 1378692.823 2410858.145 5650336.663 832001.0424 1411240.752 1285966.889 1383890.315 1158096.382 880047.36 2125433.394 1353050.704 1197628.967 1310423.172 1506957.557 2839012.092 2319827.388 1217384.484 1172132.975 1305679.829 0 3132715.09 3140876.12 1869941.531 1212112.351 3326136.657 2685535.209 3771586.669 973696.3116 1053702.897 1598390.952 902262.8553 1175533.842 812372.7293 822955.8918 9252823.861 3555951.709 11006959.14 6972413.963 3248914.245 7095064.97 1747023.293 1545391.845 1048165.638 1640285.877 1212163.092 2173501.435 1872380.501 1422834.069 1879211.581 2207137.595 1543288.637 2223958.835 889989.5349 1628961.42 1030474.355 1675653.905 1559883.597 1694074.278 1092888.596 1790169.556 1661873.862 926980.7148 1336391.426 2635671.224 1324335.034 1644561.82 7085619.653 3336749.019 1788992.645 2866748.533 1211853.379 1842338.282 1506309.782 1893142.056 1082632.02 1371006.66 1385998.062 1158447.379 1610118.509 2917647.75 3177041.098 5818265.322 16785882.16 172.8293_29.1 - - - - - 172.8293 29.1 4 172.8311_25.5 7017152.913 1548882.933 1021549.396 1246195.534 316041.5409 0 647033.2709 548702.0848 797000.161 0 0 0 1012941.263 1277300.888 651606.8327 1543974.662 822468.6383 620166.6398 0 972460.9327 1100028.815 0 1364206.419 0 0 0 0 2026900.676 0 837315.2323 560334.3786 1139593.542 0 0 0 993702.342 798917.008 767578.5633 725331.062 0 0 1149899.181 0 0 0 0 897882.5162 843370.3631 1075301.777 1158131.265 941536.6265 2191160.896 876250.3338 695071.2498 0 0 1516935.812 0 0 691047.7771 359226.5297 2230279.481 0 1467043.065 1252327.834 1121065.931 715784.5229 0 0 0 1706311.9 0 0 419321.747 0 0 0 2526691.877 1103830.817 2211695.786 866288.52 0 0 3210037.02 0 0 0 0 0 408754.9419 0 0 0 0 0 773024.3027 893334.0922 679040.5124 805027.341 664818.6735 0 0 592182.0905 0 824910.4784 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1604108.396 0 0 0 0 0 2173443.314 0 0 0 0 2416942.937 0 1621690.839 214719.6661 0 0 0 0 0 0 0 730181.6422 772974.9316 0 0 0 0 0 0 0 0 0 0 684215.906 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 598450.5912 0 864246.7728 0 0 0 0 0 0 0 0 0 802418.4982 740023.0839 778280.1707 4973349.723 172.8311_25.5 - - - - - 172.8311 25.5 4 172.8416_30.9 887700.4125 452378.2789 486189.1689 0 0 0 943805.7485 652559.3946 1001198.524 1091075.269 711360.3278 0 935889.554 788311.4963 588434.3685 1163879.302 1405915.694 1033150.23 1475259.043 882605.2447 701473.9801 0 1171409.298 1313563.829 654822.4874 1371356.939 1924796.792 1345343.638 584243.853 1631833.094 572041.1211 2211690.969 1580862.894 1189380.812 1610500.328 1823602.471 602526.6667 729635.6677 813066.4405 1649116.046 1648466.964 1024368.215 0 824146.9681 2579266.868 0 0 0 0 0 0 182675.5585 1161997.799 1739172.31 1460155.095 803387.9509 1156379.105 1518798.547 1429442.367 620008.3179 620620.2484 1572167.678 525545.7725 2414095.89 2286218.031 2407831.739 1636728.628 1081894.465 968589.992 890186.3918 1388288.41 820230.037 1636441.867 1089492.168 1010161.233 1249815.691 918313.3884 883462.9677 1558699.998 1085847.275 1472707.158 860433.2223 1645867.876 311965.4144 1109053.765 1099514.158 1037245.994 444789.4947 846509.1986 675997.3581 1291830.581 1577843.659 1107232.62 1062158.403 240867.7115 704783.482 187216.7016 0 0 119755.3471 1247652.044 1126144.526 1675520.035 1538608.017 1199800.875 1074941.419 584043.394 1074723.409 1585821.101 941636.4353 1165872.504 1994025.956 634550.1886 1582127.072 1267933.509 988480.0472 1822352.695 1058396.269 1125626.017 1965345.062 821057.4507 525095.2318 0 129699.0391 1706564.546 1627815.823 1020301.802 1640650.306 0 0 226971.2879 1691406.997 2366055.452 364422.9566 313246.5368 769920.023 1907306.023 678737.8284 595172.794 773848.1791 464864.6609 1000901.734 1325725.597 689016.5063 0 0 0 0 706501.0772 1378229.574 0 1507672.504 1163328.668 701436.7218 0 1541146.902 1107564.945 768792.2062 1780378.734 1433048.558 0 0 0 721141.4579 0 1056259.802 994765.711 948025.3283 1632264.971 890814.55 1872415.166 0 991639.1581 0 0 1336338.122 1851503.642 0 582724.8758 1342390.947 0 1483003.467 0 0 0 1611238.078 0 379081.0229 1048392.201 0 0 172.8416_30.9 - - - - - 172.8416 30.9 4 172.9282_141.7 1218892.078 1544869.419 711170.6915 927495.0247 407677.4295 567832.6165 531506.3291 426272.9304 452412.8378 338679.5533 277900.9826 265870.6821 434052.723 378601.4102 482098.2245 399536.4605 379785.873 707938.9347 465249.1001 442462.9737 655941.2066 503337.5819 436428.0511 301883.247 488070.6286 641821.431 339140.1568 644159.0973 408753.0498 375084.5538 575033.171 389356.1064 430617.216 223299.3194 455980.9142 474755.6851 488519.557 612504.3763 648908.6236 627475.3081 506030.7754 581175.8063 449471.4532 637294.1091 410018.862 478684.938 770389.3116 746352.061 1816764.076 1867841.721 745814.4028 775837.2229 358453.7234 704680.1665 447784.9858 353170.1028 409450.6886 475553.367 314484.6537 494638.3593 353060.1194 612154.9682 435943.4389 1334912.921 985583.5325 656247.2723 734600.5122 652757.3971 635278.8693 448418.826 378215.8425 355202.8082 259058.7582 383403.1723 342036.6016 467071.3936 375115.5471 500881.5741 499828.7811 368199.8434 521609.9129 281360.2131 393922.2682 343804.0659 463129.2172 645238.3306 633561.0963 671108.725 381436.2803 346878.5218 583644.0886 613118.7585 588446.2557 522745.9664 896741.6741 831994.5744 1194996.8 1995704.701 814398.7587 765891.7527 545252.1307 401559.9627 379822.3757 549950.7849 499835.6364 469595.3629 504958.4726 458929.7413 410867.174 460307.8036 444667.7945 340894.384 486758.8594 410526.1353 488957.7727 476831.8527 565312.0372 472605.15 294283.045 462331.3602 521394.8432 418134.8048 496213.0076 406628.0755 397009.7571 445794.9152 351943.3717 417708.2041 460945.1347 525657.8266 455393.8839 654727.9617 531797.4296 535218.0958 549614.2813 316101.3566 659800.3072 575511.1492 561224.7129 575496.0323 530063.8164 631532.7972 1265451.119 859766.8786 1828701.27 1283707.556 743925.1086 761823.7097 346642.0244 411087.8368 437141.1139 457290.3252 552231.4375 565366.0084 431223.2812 352410.0735 577732.3872 632565.8859 722615.6243 576183.8881 352789.2134 495120.3456 447497.1147 376858.1319 521961.3638 573182.4321 406097.6167 566020.6238 573802.4926 341132.2422 403580.755 500773.3034 485946.3694 506181.2108 239350.09 418456.4237 434237.6781 422060.0433 504161.6089 504463.1037 404052.1331 331462.9336 438090.2029 537554.2872 568217.5431 592032.0496 564502.1365 1098128.86 1084101.782 2271379.052 497425.1973 172.9282_141.7 - - - - - 172.9282 141.7 4 172.9404_26.4 28506260.21 16611659.16 25531399.85 23494254.95 34770766.3 33579275.7 30035772.13 26051882.21 28636275.04 29529273.07 26133338.6 24702186.25 20758870.58 28414774.44 24891659.46 23047054.59 20101882.23 25515187.83 25198146.71 28765859.2 28170952.65 30169315.31 29401497.77 30758547.49 31404855.07 29086136.05 28057227.13 25822308.68 27584378.26 28391938.62 27958654.77 28934459.71 24694039.53 27829697.52 28731707.74 26950624.26 28106269.99 30947953.9 29320681.97 29305329.06 31895339.95 27313831.3 27027411.39 28057745.9 32382874.1 31791853.09 25629443.26 23155412.37 17678812.47 16756745.12 31786307.36 28934298.6 29568184.38 29204678.99 30311445.41 25897093.46 29088923.93 28801889.23 29235386.78 28037115.53 30311793.12 31578504.5 32054547.31 31365978.71 29105863.05 27898053.77 25545651.81 27703707.25 26576762.66 27081755.48 24883197.81 28509808.34 29528231.66 27448615.24 27502332.25 25841142.97 25601664.33 25186506.36 25993641.41 25003536.89 25011948.36 27541815.37 26713787.95 27316197.56 25771790.32 21652452.08 29278087.11 26690798.82 28638757.21 28276653.15 28092052.59 23674762.56 30919788.83 31250982.85 32589868.76 26380197.08 15212720.1 17663919.16 24190811.36 27822306.15 29730991.59 29356884.59 26800920.9 27666955.82 23814482.08 29024343.35 28666070.91 29881737.83 30152089.79 27594542.94 22554001.51 25906196.02 29733325.37 24496805.64 26535328.29 26257143.09 29230499.54 26610181.86 28546191.52 29700380.32 31466465.56 35944034.89 29190624.5 27728601.7 19655387.78 23489007.67 29368587.41 27048910.27 25557200.51 20180554.83 29638353.86 24976406.09 25293557.82 28192367.26 27816151.79 30251108.5 28310035.56 28394916.03 32318198.1 32780208.14 32456237.61 30287668.88 26805781.56 27808950.77 18191222.31 18813736.66 22743588.51 26274770.67 31332252.19 27937210.85 27675410.19 27314769.4 27270844.86 28358711 29184434.11 27478475.63 28855759.75 27183131.97 25462533.53 28163963.68 33550681.53 30345718.76 30810751.5 28964251.76 30597450.22 26754221.14 25923352.76 27594365.19 28673455.23 25708931.32 22284639.82 28878055.65 26220235.95 27543611.78 29514370.94 26877018.31 25887892.86 27590876.97 19909884.88 25612300.02 31318797.43 27135468.7 27827911.61 32681471.33 33577328.59 31615565.71 30443197.27 24446449.27 22697280.46 19375898.52 27537647.31 172.9404_26.4 - - - - - 172.9404 26.4 4 172.9463_22.8 555401.7179 1048272.035 1641472.417 1157699.457 1506990.89 1155346.317 1047230.551 1489889.122 1109021.141 2061056.926 776982.1845 634231.5865 515468.1862 1553415.007 1097514.589 1160206.981 1029609.574 1515875.661 1551121.599 1459386.528 2148330.467 1506339.657 1042614.636 1727996.396 1162114.733 1514433.207 1538871.612 1544601.914 1745852.627 2553036.774 2152910.543 1374950.11 1802533.822 728844.8278 601689.8292 1793534.488 1815529.389 1876011.999 1789693.559 1342366.08 1819286.693 2577832.347 778117.7075 2331264.859 1760673.853 1065065.34 753673.1763 1068885.133 950405.3836 625611.2564 621160.4716 1182791.12 986304.8413 509152.5804 478554.2718 693616.5163 776786.8577 913490.3766 448442.6967 1284753.872 1119124.404 1276674.151 1398636.906 1573188.035 2237875.983 2014366.489 1707378.862 2065644.138 1813096.722 953832.1938 1783300.706 1872592.049 2293585.665 1821929.447 1162368.406 1956415.476 1582592.142 1463472.907 1372419.198 1597749.188 1481105.676 1717535.438 2216441.764 945393.2486 2056020.102 780363.0225 2071116.339 970206.4745 1462058.514 2027272.56 1347676.96 2460923.924 2790611.758 1852659.819 901825.6504 1383569.332 398351.4774 844223.3856 762157.753 895105.1974 1224627.68 1365656.402 1969369.512 1052080.241 1520739.349 2451461.738 1724540.19 1893379.325 2404379.495 886490.1352 2609357.895 900038.9595 2067742.381 413212.8444 1021495.844 1823694.025 1486730.885 1651381.743 1812526.338 1681617.051 1128930.041 1209315.869 1859055.873 1667105.128 942134.6142 1793641.639 1624231.662 1888378.544 1418679.66 946460.8712 2094254.996 1534022.858 1370892.931 0 1228633.824 1571342.836 1635810.135 1833270.609 1596560.017 1691339.894 1777032.029 1668799.914 963109.5094 841656.5678 306053.4235 803380.7538 745393.8054 743048.1804 1292135.748 816507.4524 1537028.256 1295752.971 1218822.705 1112992.708 1321261.929 1705786.278 1652511.208 2086130.034 989408.9386 551010.85 1145071.892 1223655.6 1772596.022 2262494.721 2164096.738 1821480.552 1896856.388 1900678.056 1649477.985 1897898.786 850384.9331 913582.9553 1765397.333 1585431.926 1022946.746 1242768.525 1923162.96 1988795.078 976992.2992 2160965.418 470439.0673 1850718.123 1460096.157 872468.2795 907560.0578 1797485.684 1656018.415 1773477.064 1500138.181 898118.4245 331895.4634 172.9463_22.8 - - - - - 172.9463 22.8 4 172.9495_25.9 0 775742.5366 595444.1412 471156.8846 0 0 0 738545.201 1353530.908 1062793.004 0 1891089.841 0 786011.8957 886627.6455 360468.9686 290912.4908 582437.4244 585725.5982 353100.8881 355114.4504 1345290.615 0 0 0 718331.5374 1120456.765 1271573.924 963489.8407 399053.6224 0 0 696394.0039 0 0 1334838.695 1203596.035 882320.2353 398352.9954 0 0 1067557.511 651571.2963 0 0 712331.0905 485512.5958 0 508182.112 102645.0432 0 0 0 0 0 0 0 0 0 0 1419572.113 0 0 1078354.72 577983.6701 805619.2778 1039823.816 1234337.826 0 1252586.901 504089.0012 0 195796.7509 0 591978.2886 1669160.091 1133949.153 518474.0266 859711.657 698367.6759 898121.8234 383044.9192 641533.8084 1357753.908 807632.4765 0 0 0 1083056.882 1523786.409 1222873.917 731350.8006 578997.3182 612054.7953 0 0 105349.4689 688011.2335 0 0 0 0 992347.1062 2401460.936 0 0 741649.7285 0 1163004.638 1502025.181 537242.0023 0 1252418.276 0 0 252320.122 0 192261.3924 1057124.247 0 790534.1602 0 0 294231.3357 0 0 0 0 0 0 782796.3027 0 1181638.045 0 0 1778422.451 503381.843 14366.48628 0 0 770473.3155 748705.6834 0 0 161837.9743 858676.5056 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 575015.553 0 0 0 0 0 0 0 0 0 0 0 0 471994.2231 0 0 0 0 0 1126529.745 0 0 0 0 0 0 1050303.767 0 172.9495_25.9 - - - - - 172.9495 25.9 4 172.9571_175.7 36423516.69 195574573.8 384850100.2 298559310.7 308974161.5 292249383.1 484893689.3 272061029 0 334304794.1 113330037.3 141425829.4 361877886.7 0 0 318475974.9 246720110.9 0 0 16314073.19 264620100 0 298504914.6 280762532.5 0 186598787.6 232118912.1 270632930.4 291550773.2 122899552.9 0 205249954.8 406736747.6 10623577.48 272298376.4 254911907.2 227489134.5 440957870.3 484030469.5 0 9314435.957 0 0 293966480.3 296643505.4 219647347.6 319441222.6 238995036.5 446653310 382881752.2 351274390.3 359591423.5 490898486.2 477458095 299156878.5 182783775.6 303296549.9 14711518.2 148323384.8 143997700 15041376.05 152193013.1 15583005.07 16163963.1 234170899.1 239549465.7 207748081.4 21392771.38 11718148.09 170462843.6 163792710.3 309777383.6 365371702.6 16649669.59 151959184.8 142378876 148364210.8 11206438.77 155374056.3 146101677.3 297835897 150024807.8 152130221.2 154829248.5 307463265.6 151516001.2 172480913.7 11969880.84 325007101.9 288625330.8 13254092.77 317420454.1 166500961.4 10046488.72 308544380.1 321132054.7 356153017.4 417427820.9 391185320.9 397529981 377845707.7 535803026.2 449825644.4 15318854.91 146433556.5 295327672.6 156927948 151416038.4 19701494.82 381220111.5 144194448.1 157983449.2 127279987 138166955.6 8687304.814 151221412.3 14984382.79 16826415.04 7720735.264 5229870.434 563759831.1 206134893.2 155245391.6 157301682.2 284383008.6 9374823.899 167807754.8 10336198.17 138102686.9 23142715.77 158415542.3 151060430 10685350.9 329598907.7 408993212.9 164409457.8 155611225.3 11173760.17 16055931.53 458911236.5 7244401.126 8900806.23 510886880.3 522908774.6 495113509.1 409570146 369479566.5 375149423.3 562840365.9 557977470.3 446291380.3 352286279.4 537613559.4 20806685.07 15824501.69 134861533.8 7460683.336 251629512.4 12367985.63 142554746.4 392898040.6 122475539.9 241253228.7 3547734.256 8761157.321 0 226772041.1 358493218.6 578455277.1 133032202.4 134325061.6 23410687.42 169928772.7 23621985.05 152535793.8 260281697.7 178435494 162419318.7 139830462.9 53490763.9 13497133.97 29219412.27 24305071.85 54897158.8 155116242.3 257318063.3 185811426.2 499920506.6 172673132.9 526878783.1 498059828.5 172.9571_175.7 C06644;C18302 11-Dichloro-2-(dihydroxy-4-chlorophenyl)-2-(4-chlorophenyl)ethylene;46-Dichloro-3-methylcatechol M-2H;M-H2O-H Multiple NA;NA 172.9571 175.7 4;4 172.9719_138.7 790182.9742 262626.3269 323906.2622 0 0 0 0 0 0 322288.4403 0 0 0 0 0 0 344697.5795 0 0 0 539358.0628 301067.2415 0 0 0 0 325342.0721 307522.1339 484631.9455 0 0 311889.586 261261.6544 277984.5193 462527.0857 0 0 0 0 0 0 0 311786.7702 393122.1945 430481.0414 0 321032.975 0 409965.1039 331185.3856 0 0 252674.4954 0 198769.7704 0 0 0 476814.4152 0 405019.2279 0 0 842738.1717 679607.0531 515957.9871 251721.0884 372712.7364 698896.1479 275793.7853 365072.4014 590760.0598 477235.0513 435195.5079 240247.0705 441047.7907 430405.279 205053.1529 491010.3602 377175.6296 170458.9731 507909.3979 220381.2578 439356.8755 253696.962 278990.2359 223887.6049 0 174429.3802 211554.8755 200593.5732 345901.8939 170757.7084 448049.3239 379385.8874 398345.2049 179271.4039 248262.3649 358696.9754 67137.6808 457312.1067 284658.4162 471757.0633 354703.7219 205461.555 409824.8108 443925.4502 418664.0397 163620.5323 337542.3773 247799.1012 638627.006 202441.3927 330098.7995 253456.6195 356705.8127 484931.1728 239523.391 322607.3907 0 353623.2485 0 0 298452.428 337719.447 225162.3762 223201.9395 447220.7198 453873.0274 472933.357 521887.7336 215309.8275 238212.3153 511756.4347 489775.7228 454327.8969 414561.3451 521159.1822 310424.7445 349511.843 108098.1066 238886.3837 448789.0058 493489.751 562987.0593 247804.7136 154728.7084 516933.8146 317682.8131 477682.0642 472484.9077 429369.2072 314053.9641 158206.9593 160009.0635 510000.3591 645866.6628 0 250846.5344 415656.228 156134.0975 491049.4939 315953.9063 97098.48158 172752.6489 298630.6312 359941.0177 509884.258 284605.7299 481881.9974 336451.1923 616222.8974 366506.7471 272407.1386 663825.9576 318826.576 470426.3954 524344.2849 244062.5174 377152.685 60852.31565 380905.3172 538399.9145 0 0 518475.742 475566.7334 303670.3771 267267.6704 561999.8983 418106.9621 172.9719_138.7 C01119;C04371;C06484 Oxidized dithiothreitol;3-Mercapto-2-mercaptomethylpropanoate;45-cis-Dihydroxy-12-dithiacyclohexane;Oxidized dithioerythritol M+Na-2H;M+Na-2H;M+Na-2H Multiple InChIKey=YPGMOWHXEQDBBV-IMJSIDKUSA-N;InChIKey=KRHAHEQEKNJCSD-UHFFFAOYSA-N;NA 172.9719 138.7 4;4;4 172.9849_28.3 3008908.197 14722525.68 2322784.135 2004765.427 0 2191921.335 0 1661096.033 0 0 2804230.92 3659917.587 0 0 1434853.97 1939299.901 1452644.512 4294248.709 0 0 1572176.145 0 0 0 0 2375490.575 0 6533283.532 0 0 0 2709195.524 3126274.179 0 0 0 0 0 0 0 0 6397588.202 3347000.888 0 0 748599.2326 1670092.071 2027989.114 12650765.42 11961825.36 2320981.124 2270800.546 0 0 0 2067410.26 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 1906978.449 1697141.35 11308112.41 12213698.57 2408605.338 2497289.389 0 0 0 0 0 0 0 0 0 0 2726015.977 1151420.482 0 651267.4945 3125173.547 0 0 0 0 0 0 0 0 4433195.371 2772273.046 1493271.031 0 0 0 2859259.868 0 0 0 0 0 0 0 0 0 0 0 0 2347115.873 1925402.56 14058088.35 13043168.19 2230990.619 1850409.966 0 0 0 0 0 0 0 0 0 0 2552636.018 0 0 4192779.223 0 3438577.232 0 0 1153537.35 0 0 6924793.118 3003793.743 0 0 814912.6393 3785103.225 0 2185145.909 0 0 3424024.106 0 0 0 0 0 0 0 1543535.77 1979455.389 11717949.45 0 172.9849_28.3 - - - - - 172.9849 28.3 4 172.9905_29.5 121281614.3 158694638.2 109413023.1 103895460.7 0 0 0 955936.3988 6686374.295 0 0 0 0 0 0 181706.0272 0 0 2674862.544 0 0 0 0 21945477.94 0 0 4052141.015 4305262.667 0 0 0 0 0 27868123.57 3561523.415 17112378.06 0 0 0 0 0 0 0 0 0 0 91231424.84 103793903.8 189888737.1 172177141.3 170897289 167861841.9 5042969.985 5204140.798 12165415.86 0 12901175.14 0 8244137.279 6282132.919 0 5581390.632 6163372.983 0 6448140.463 0 16520675.71 0 44048500.87 0 8292550.914 19101083.93 5891409.722 4661999.143 11517929.37 38438402.59 16379701.92 6551699.348 0 5638047.881 5738668.899 6338675.809 6229434.263 7789117.584 5487772.289 6679033.127 0 11122394.05 6081515.514 5993280.364 7205383.298 6591517.244 6205443.316 5368834.843 156516437.5 151658553.5 158391487.5 136196554.1 112825680.2 118666589.7 3938353.369 4179838.765 4218256.628 165229981.8 4898758.647 6301955.682 10929591.54 0 0 226200528.7 7646298.637 4279915.98 7128272.66 4500767.091 14078874.55 4548515.275 0 3078637.108 0 0 4295376.815 3659655.957 24547552.1 0 9810587.112 8207509.552 7788682.121 7438022.134 13069653.63 0 8633982.924 0 5282921.27 4619120.652 21588560.75 2882066.145 3775918.284 0 3564909.624 3351174.568 4640463.376 4242100.162 107504473.3 106654463.7 133723882.5 162411164.6 122554889.6 124802798.9 1028541.17 1013569.87 1598546.616 0 12566230.75 903038.7495 0 410769.4774 5846989.185 0 3612450.142 2325478.448 0 8276060.603 2684302.95 0 0 36580929.14 0 1056810.024 940728.8505 0 0 0 2810088.736 3437359.437 1964951.988 1280032.333 2354722.418 0 0 0 347290.633 0 0 22809170.27 0 1589218.826 1258978.988 117987076.5 114759768.4 148310865.6 159607924.3 172.9905_29.5 C00850;C02180;C12849 Aryl sulfate;Phenol sulfate;Phenylsulfate;Phenol sulfate;p-Phenolsulfonic acid;p-Hydroxybenzenesulfonic acid;Phenolsulfonic acid;4-Sulfophenol M-H;M-H;M-H Multiple InChIKey=CTYRPMDGLDAWRQ-UHFFFAOYSA-N;NA;NA 172.9905 29.5 3;3;3 172.9933_177.7 0 112349.409 0 0 3502005.286 2131596.489 528295.9951 926581.4521 2454000.967 2659862.316 544329.4087 2309310.764 290288.8015 1726429.676 1314246.979 1810150.162 675830.812 919136.8506 1118187.724 1322025.911 1260895.086 1163758.514 355937.3415 402096.5107 2327308.575 1454749.457 383610.494 787475.7858 1435113.805 1586240.373 1046700.238 403973.9346 1609191.306 425429.5105 670170.3328 1423885.244 1109361.861 1533842.11 585070.7552 547933.8167 568929.213 449927.8764 1170027.262 1358450.249 2090113.431 1374723.969 0 0 0 0 0 0 0 216446.5614 1864192.037 708462.8053 951274.7517 1361176.246 1061107.505 1417551.746 115261.6541 796182.4425 1974510.571 1047312.047 1151031.565 911004.8404 973776.255 768196.606 929359.9859 1068999.956 725158.6951 1373831.486 428794.4773 218280.4131 832762.0834 2068876.139 1124685.387 585340.5654 1313981.882 1555695.18 576602.4519 1069534.434 1956851.434 2892843.895 980893.12 2614039.639 1400140.844 1300924.002 1080018.507 1817751.88 891615.184 1273200.06 1704752.644 2059857.128 0 0 0 0 0 0 198214.9512 0 1968562.254 450511.4317 1740559.688 1183681.74 924415.715 976893.4984 1048252.974 0 1435684.386 621472.5029 3396253.859 1297874.015 566084.213 645920.5516 803725.0611 905630.9367 1362790.786 1374236.923 0 0 1053315.173 1098677.01 1060435.243 1832155.586 911709.6992 1156905.699 3871804.13 2009671.741 2184520.705 758299.302 1401736.725 737519.5432 1432149.095 883919.1559 559240.4502 703604.8735 1440699.159 1142294.399 1212873.409 1018849.95 0 0 0 0 0 0 0 0 1189099.028 283561.8085 452209.8859 176469.2195 1222714.222 1589092.033 1134586.023 1590044.783 784630.6066 1370971.634 2886316.469 2017254.972 3137112.988 1974916.876 1634890.114 1108681.718 640260.5495 0 216775.8843 1380929.919 1259792.821 1178659.81 262963.7266 1303899.657 2117941.004 1654877.342 978810.3221 818217.3096 1511738.11 678040.0346 1851677.119 802928.8694 616592.2434 608190.7241 1281434.824 815444.5347 843033.2459 0 0 0 0 172.9933_177.7 - - - - - 172.9933 177.7 4 172.9933_32.7 0 1203318.374 671952.8055 946140.6051 3325932.458 3411876.629 2542504.718 3707142.412 2100843.206 1999699.612 3266697.941 4298389.628 9930065.643 2173299.861 2842358.877 4416615.035 6465409.41 864256.7734 5494610.309 2050246.802 4231604.343 3366936.64 5364736.271 1678967.047 3858563.739 2686326.605 1970834.847 3101151.483 4894305.705 2562210.674 4648206.928 3938734.033 2427447.806 2581915.815 9129437.811 3296500.774 3303126.254 3671762.288 1421398.28 2655211.021 1693108.22 2324767.14 7101805.71 2622787.308 4524786.799 8407514.713 2555593.079 1733187.657 0 0 0 0 3710414.33 1425290.782 4364793.268 3319918.843 3676660.98 4300949.524 3901096.834 4304207.962 2132229.362 2488793.163 3552075.886 1249187.789 2001030.612 2206982.593 2573396.196 1940920.507 1972416.928 3567819.475 2621742.106 1886666.129 487246.4172 2462987.182 5062407.268 6227321.393 2418544.003 792330.6498 4159101.723 2087467.57 3541026.394 1325063.776 5474597.763 5996170.753 1463326.371 7846885.205 2579670.578 2431845.259 2333514.16 7712983.143 3117587.953 4494627.856 11263467.48 4931349.882 0 0 0 0 0 0 1595983.879 2054753.859 6030687.681 2390633.816 3491207.225 3188188.229 6233306.985 3743383.271 3246749.201 0 5447490.77 1434883.301 10758304.95 2545638.146 3264734.303 1231833.834 3876757.596 1912229.711 2776457.856 2780800.752 1575161.258 1222841.283 1681076.77 4302507.005 5859575.006 4450249.948 1309942.898 1587891.362 3507129.879 5005947.17 2833238.225 3562735.766 4653844.418 4055339.149 2211520.495 3667114.37 5332302.03 2418815.926 4439007.702 2606869.243 5312279.784 4184818.648 0 0 0 0 0 0 877815.4912 809769.6149 2460374.956 1909619.906 1524209.497 679122.6131 2738801.645 2839800.565 5689263.057 3871388.27 2927906.14 4316398.638 9793438.532 2289337.813 8933464.808 6795950.902 5675284.729 1959486.339 3594710.201 1339185.979 1083445.368 2472823.96 3908505.927 4537088.091 1630029.482 4282329.857 7401511.289 6382185.482 1885458.824 2793100.56 3289794.673 3128603.723 7722963.983 4025909.803 2087865.077 2536886.293 2479785.102 4068091.963 3783337.878 1230290.963 1303164.371 0 0 172.9933_32.7 - - - - - 172.9933 32.7 4 173.0059_183 294876.4424 190786.2117 0 0 266429.3034 0 328910.039 326021.4773 334290.3423 389325.4943 106417.351 279544.3937 453273.0755 324342.3355 498875.339 180597.3356 273460.9765 309065.5639 0 272253.1587 113089.8564 321049.4767 494670.0076 229320.4848 0 0 0 287274.3739 210594.1024 259890.5845 390695.1377 398088.3817 130977.4691 241081.687 362138.7797 226161.9466 283792.3179 335065.4233 279928.6629 128690.0124 411671.3244 137490.6858 202241.387 391412.4047 0 0 0 0 157775.9089 304836.62 0 0 201998.5985 166496.0495 265799.6185 242825.581 276456.619 503348.2846 493584.8221 443008.3206 592399.211 248091.917 485825.7202 271919.5991 307193.2443 331802.1428 261723.5046 267127.3379 0 290082.7842 191799.0183 322551.8741 314814.4618 302230.1768 229076.443 266391.8247 262434.6169 285609.2841 281933.2676 226408.6102 222456.6311 276498.4491 255302.9668 286632.573 282300.0559 277689.4459 0 250367.9797 208911.415 0 313427.4831 327424.697 0 0 0 0 0 0 0 0 104816.6133 0 0 146701.5489 261462.6367 0 0 171892.0349 173906.3137 0 498555.2113 395441.0839 262934.6819 397668.4575 316974.1653 271433.6403 350825.9875 344911.509 0 323204.0076 365576.0768 293069.9709 269438.9804 341092.9155 652104.3672 0 301973.6217 0 0 445676.375 0 363973.1692 0 303066.2286 373782.0037 323485.56 246917.9199 262025.5327 285352.2212 219547.2291 0 0 0 0 0 63064.2231 0 0 152390.4813 219924.6066 0 273526.7364 157376.4571 251861.6064 0 0 316629.5805 163010.8244 347680.5332 0 281980.2693 347544.7773 0 0 0 0 0 313109.0092 332720.2938 364060.4298 0 177924.1604 297664.5405 271586.5164 505905.2475 267496.3317 0 399600.2472 0 0 0 0 0 0 0 457710.2342 369575.3914 0 0 78040.15214 135583.8288 173.0059_183 - - - - - 173.0059 183 4 173.006_20.5 0 165188.8566 0 0 1423036.229 0 601945.5674 0 0 0 560068.8344 0 1036958.704 0 1350750.125 783083.7388 75556.24192 19701.66338 0 0 0 804411.7393 0 2337977.054 0 0 0 0 361606.1482 2546154.911 0 282641.5588 1095993.735 1083076.456 0 0 4449038.78 0 86999.90715 3557203.43 146145.5981 1389091.409 904156.0184 1262314.927 0 0 0 0 0 158856.4424 0 0 396699.9897 331627.7054 1712906.289 1130545.402 427694.4337 177952.1289 167991.5298 507914.3041 194365.0049 195176.0776 144088.8145 1867336.007 1668628.984 2076716.927 187318.6566 189124.3865 0 1098183.768 836093.8522 3298266.181 47164.3955 70641.35946 43782.10705 45611.35227 409029.8616 55328.75343 38231.87008 56135.08176 515329.4718 274927.7041 65703.96504 272932.6139 57631.3994 7370523.121 0 60887.03511 228310.0042 0 74028.39224 167484.0937 0 0 0 0 76780.09853 360415.8319 0 0 1645350.825 0 0 389530.8845 58706.67025 0 0 300776.5917 1547794.065 0 2126605.653 106163.5573 4846612.241 94626.19994 854715.9184 252817.972 294143.864 173492.8442 0 70683.38161 59458.95743 143954.2402 108856.6539 954928.1396 114747.6988 0 113063.0579 0 0 862848.0222 1457230.374 124918.7546 0 270875.9833 2155136.425 120824.2164 976845.5214 535875.0691 1342345.018 110060.5629 0 0 0 0 0 0 0 0 316315.759 434827.0602 0 206703.6954 444779.8172 39038.22376 0 0 0 0 0 0 3796012.031 1358193.926 0 0 0 0 0 195027.032 277977.6199 1024415.518 0 394475.8725 445433.2181 353051.1596 646262.4672 2212931.424 0 287467.5984 0 0 383866.3174 0 0 0 0 161056.6007 47874.42384 0 0 197503.2366 57394.59994 173.006_20.5 - - - - - 173.006 20.5 4 173.0083_39 3563052.665 7600281.861 58561085.21 56067421.02 26282998.08 24631607.22 2831019.241 7703493.805 16603089.38 9924939.556 19028792.06 13567956.76 17141311.69 11671317.4 5949554.133 14723970.24 11057436.88 4872749.246 13161602.15 6854030.338 13276865.94 12553231.78 6514558.317 4871824.784 21141751.39 22947573.65 6641028.35 14479798.79 9520640.376 7340168.697 6731194.688 6890510.432 11794695.08 4382662.207 6656646.442 15263762.87 8879856.885 5692679.97 3667789.901 7710798.737 4185893.141 12328877.94 9795712.237 9107820.37 22089830.86 20696540.21 47633888.83 57868625.63 6913411.756 8996155.246 60712423.8 61049449.29 7487801.991 6853713.927 10210869.29 6938985.856 8446679.797 6575186.58 8585531.195 9157411.86 5523544.717 7259463.882 16599771.45 10777459.08 9682632.17 6144947.536 6584559.715 12149399.42 8231324.28 7810325.444 6431447.589 7457233.473 6575858.573 6052838.703 8623244.188 16454360.86 7113434.472 6072756.359 6600350.116 9059860.417 7643947.288 6374574.006 19437287.77 15568361.36 11984514.13 15069424.85 14657339.43 8290079.689 7424237.518 16459834.56 7745951.553 13983252.45 22661267.47 23055326.47 48932744.86 51806047.76 8792443.652 4417494.21 52626848.55 56638145.85 1287231.479 928686.2229 22846485.24 2625363.587 12703519.2 5156826.332 10743955.07 3993415.912 11589447.45 25893564.82 19932089.74 5213694.692 13457553.69 16792813.91 5178235.075 1584173.679 7238371.849 14852808.08 10134217.08 14497342.28 314756.9291 86506.70078 7269118.728 6841090.873 16136305.06 26222810.34 3819138.1 12777631.97 20703812.04 17054648.73 16866273.27 8742607.739 19150543.9 2389414.946 27036920.09 4017165.274 5608246.537 9911097.455 14909607.23 6583326.362 16649595.12 23906422.53 45557834.83 47867624.13 4478399.948 2540774.797 54379315.42 54498621.6 0 0 19223746.81 0 745016.6427 0 12214954.09 10617093.98 9329943.441 21827709.17 8880647.365 12384552.16 11968089.02 24095029.17 23604115.3 19245491.43 12110599.35 22432203.38 16293702.44 0 0 17649756.9 19309274.1 10685070.9 2663263.265 17868156.62 16227312.88 16409719.76 16371486.8 7536885.869 20459619.11 21432089.44 10448887.92 17177492.22 9489352.129 17092516.81 10060476.7 13811328.87 16100833.85 40805016.11 46757693.85 2588095.292 3535844.677 173.0083_39 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 173.0083 39 3;3;3;3 173.0447_138.2 2833611.971 1239029.604 1259832.767 1421771.547 997748.1818 751439.3423 1599689.882 1319018.944 1865647.528 1403064.469 711305.8036 1206673.217 1636794.084 1116830.648 1459344.07 1167110.582 1680309.811 1267623.314 1286902.652 1775202.178 987017.1476 1631065.372 1873182.38 1844165.113 759448.6194 1457107.251 1571223.342 989321.1119 1473338.432 1032138.766 1415858.694 940878.1771 1779268.875 1372405.534 1720375.357 1244458.197 1061876.996 1646358.554 1620115.946 1189693.773 1413150.841 1147184.716 1315895.333 1031724.703 325329.5569 1268073.323 558420.7831 1433956.039 1402532.733 1531730.231 880153.676 847372.6904 1148044.44 1474361.702 1039820.339 1415355.429 1537786.64 1576365.925 1604423.511 1855501.094 1167955.487 1874859.01 1249652.895 2834359.352 2186441.287 1934274.096 1130428.622 1455870.256 1918257.722 898166.0941 1616667.326 1270152.043 1242130.814 1331319.218 998150.6812 1373098.226 868114.6832 1344760.882 363607.1166 712509.4943 976402.0623 1720545.755 924738.3032 1461750.706 1413378.534 935498.4062 1813846.7 726438.7905 1759593.523 976419.8247 975953.0077 1226230.451 1585385.595 863837.2856 1024561.364 863869.4798 352835.912 1489000.988 947300.7274 827838.8249 844860.1376 1180343.111 1563922.781 2027253.971 1740462.699 1876380.978 1927624.266 2194128.067 1346993.992 634923.1855 1340839.83 1582548.343 848032.5534 1302881.917 1887138.467 733563.1023 1379703.693 1621655.938 638671.5038 1322216.745 1430714.923 584841.6068 1222455.092 1503758.311 1345802.921 1361053.723 1457307.252 813674.7382 1135991.196 937207.2237 1235751.787 621475.7931 1652697.716 763979.8064 1265540.234 1628347.797 1138264.383 1494854.463 1309434.399 1450479.908 1505345.58 1153943.22 933332.2635 744133.4589 811508.0291 1295723.755 1060418.539 941750.1664 848473.895 913298.3411 947552.0129 1148991.738 2112238.206 1367720.708 1623459.107 1036165.313 1253363.619 1250015.166 1488404.168 874828.4257 604592.6287 871059.3108 1813204.109 1289725.814 1031463.042 1548153.001 672814.8523 2127037.165 1580109.674 1190663.736 1528865.51 1634377.47 1273192.877 1639173.979 634476.469 1625071.177 1632196.765 941653.9234 867218.4146 1098836.323 1470150.086 1832536.513 1110165.322 1233055.152 1316953.348 1043794.572 1407866.053 1232968.533 1332805.767 1207267.251 1172882.047 173.0447_138.2 C00493;C04236;C16588;C18307;C18312 Shikimate;Shikimic acid;345-Trihydroxy-1-cyclohexenecarboxylic acid;(2S)-2-Isopropyl-3-oxosuccinate;3-Carboxy-4-methyl-2-oxopentanoate;2-Oxo-4-methyl-3-carboxypentanoate;2-Oxopimelate;alpha-Ketopimelate;2-Oxoheptanedionic acid;2-Methyl-3-oxoadipate;4-Methyl-3-oxoadipate M-H;M-H;M-H;M-H;M-H Multiple InChIKey=JXOHGGNKMLTUBP-HSUXUTPPSA-N;InChIKey=HIIZAGQWABAMRR-BYPYZUCNSA-N;NA;NA;NA 173.0447 138.2 3;3;3;3;3 173.0559_20.8 210507.4576 455149.9325 562227.1005 433306.9802 2215206.077 2281492.072 567270.2615 389636.2453 6327127.635 1253894.044 825148.9685 2829462.924 8869359.44 1380277.008 964076.04 992194.4324 1046416.337 272419.9318 611475.1916 306529.6006 1194416.33 1212500.412 1322076.27 1590959.616 1812239.987 1980300.205 1097637.32 1507752.2 1061470.783 1442482.314 960828.6094 934492.1321 2441337.548 1328113.056 532259.6122 2928798.053 1955042.683 1240310.26 714849.021 1180774.576 1039102.304 1557961.139 725866.6631 795669.8951 1864226.506 1951886.543 608605.3819 607953.8912 576670.4188 851412.8236 822342.7316 803080.3739 842417.8284 760119.0071 1065432.016 640893.8091 792512.4292 789813.3179 812779.2567 6142610.812 636651.5145 2099236.615 1590070.221 1112703.965 738745.2784 778212.8879 601861.0223 1140927.465 1997022.619 4780140.301 839334.0886 2316126.513 816753.9455 789921.0022 1647115.469 1206089.6 1075597.238 855554.1458 968123.9288 1256142.08 1137271.744 1046053.511 1132690.054 2018344.986 653709.7 8887872.356 1375552.005 898517.8473 1092556.786 1420975.227 918058.3164 1351247.745 1367523.542 1413799.776 905583.2798 912638.2066 790410.3967 675553.2692 790042.1918 1069224.97 707747.0606 724035.0731 1278352.986 1056883.401 2498647.221 501516.2261 1409428.391 624408.479 725221.7756 9007545.382 2368282.947 457873.5425 1426518.821 820480.7166 1079087.831 1080280.688 891564.2277 1042899.39 1158060.469 956222.5877 720471.205 674465.7151 792995.1014 1227541.539 2326726.822 1472851.159 929878.2036 1741336.862 2768014.66 2272909.815 1481126.622 1288953.647 1932119.709 772119.2582 6809081.821 1055283.353 774031.1107 688947.5193 699560.8308 1110410.827 1383145.547 1338564.032 778555.0078 834385.4094 931223.2014 75929.31655 126608.126 388769.3594 250678.5334 87216.92807 307786.72 0 645962.9497 0 1245082.435 885667.2181 989674.783 1282713.438 858926.4151 4089391.598 2816601.778 2156706.497 2386863.237 1378324.681 198246.7694 4041314.465 127785.0753 208944.6995 367038.0323 843487.7042 1919038.359 1166886.503 270356.0316 3148604.454 1845851.098 4362671.502 2175069.48 915297.7012 1865783.213 3708215.288 2986292.446 1740662.561 1267824.989 3060186.037 3770843.793 2055735.027 1922212.019 1918629.684 462527.7987 235234.1912 223725.3486 173.0559_20.8 NA;NA;NA;NA;NA;NA;NA;NA N-Formimino-L-glutamate;N-Formimidoyl-L-glutamate;Formylisoglutamine;DL-Formylisoglutamine;2-Oxazolidinone;Chelerythrine;Compound VII;5-(5-(6-Chloro-4-(45-dihydro-2-oxazolyl)phenoxy)pentyl)-3-methylisoxazole;Nitidine;Dehydroalanine;2-Aminoacrylate;2-Aminoprop-2-enoate;Aminoacrylate;(Z)-3-Aminoacrylate M-H;M-H;2M-H;M-2H;M-2H;M-2H;2M-H;2M-H Multiple NA;NA;NA;NA;NA;NA;NA;NA 173.0559 20.8 3;3;4;4;4;4;4;4 173.0599_58.6 2284806.012 700269.1747 2761439.669 2766251.404 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 256776.5487 0 0 362821.7587 0 0 0 0 0 0 0 0 0 0 0 0 0 2745330.138 2750451.65 654464.1023 553120.8539 2833002.909 2828122.519 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 2608813.119 2502880.896 494988.3965 381067.4271 2640308.315 2667027.113 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 2631705.549 2600070.943 394451.9589 217016.5625 2514553.928 2512118.989 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 2537276.057 2488351.162 198594.6514 2415349.013 173.0599_58.6 C02499;C14224;C14342 2-Hydroxybiphenyl;Orthophenyl phenol;2-Biphenylol;2-Phenylphenol;4-Hydroxybiphenyl;4-Phenylphenol;3-Hydroxybiphenyl;3-Phenylphenol M_[+3];M_[+3];M_[+3] Multiple InChIKey=LLEMOWNGBBNAJR-UHFFFAOYSA-N;NA;NA 173.0599 58.6 2;2;2 173.0639_21.3 0 0 0 0 444423.5889 432765.4258 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 526431.0452 323768.4366 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376563.8623 563983.0665 0 0 0 0 0 0 35306.96813 49679.28 0 0 0 1766752.891 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29539.37559 21043.63075 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207489.9554 294597.0438 0 0 0 0 0 0 285026.3268 64705.40006 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170850.0516 187534.641 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 737906.29 429702.7334 0 0 0 0 0 0 210003.6973 192759.8649 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219458.8185 187030.9185 0 0 0 0 0 0 203202.8733 0 0 0 0 0 0 0 0 0 302794.5098 280748.6253 0 0 0 0 173.0639_21.3 - - - - - 173.0639 21.3 4 173.0811_157.6 701087.1759 3969768.888 747901.8894 1400802.879 1127877.831 1746731.756 1036820.062 1049993.582 1315893.605 2091437.101 350640.4533 1330711.79 917129.8538 1470059.176 1236664.344 3266425.888 1196556.002 1173600.15 1999540.803 1333808.62 2505084.45 1259264.475 1072313.061 1253422.798 1361901.871 1828485.951 1820510.259 1542627.853 1829122.013 1347467.441 2075296.019 1616248.431 1595870.467 1504771.893 1307610.16 1305440.635 804283.3845 2209281.733 1624233.157 1198093.827 1999077.306 1804434.278 1508630.627 1856502.576 1604033.053 1263311.66 1116223.757 1215887.673 889639.958 1721587.596 1110956.884 2018703.384 1101967.166 2112744.717 808023.1053 1435778.738 2479734.751 2553084.513 1687280.307 779094.9688 1903074.154 1133306.657 1597399.967 3665531.785 925055.1743 905665.9808 1221386.828 960043.731 1250188.035 1743397.77 2422355.515 1793745.366 1466734.133 1762087.348 1745343.216 1184159.865 2490490.35 1252876.709 848932.8209 2351011.957 738668.9078 716858.1329 1425862.617 1664228.513 1717853.109 1266943.597 1771344.761 1457664.407 1598204.854 1673901.604 1085216.416 1016111.866 1532183.001 1161369.148 2021099.098 802014.1187 1849936.52 1123867.469 1427280.374 875782.3815 1299204.322 1121534.03 1120726.466 2034056.907 1723923.325 2311759.08 816122.2889 1571372.265 1339715.499 781427.221 713491.6295 1737617.268 2021326.113 1038062.451 2226966.833 2184198.2 1634498.66 1139129.673 2600210.613 665719.7916 1590210.009 1391346.135 687833.9647 2600683.401 2135673.762 1626395.804 2524194.565 1943791.08 1610073.618 1408195.898 617622.3095 1992979.901 2376287.295 2657551.568 2425062.255 1166633 786120.2887 1736427.375 1209633.202 1694260.408 1814485.505 1624499.141 705421.1659 986031.3932 1278378.252 1946593.317 2027963.816 1274642.829 1817499.862 803396.6075 1861129.495 2641221.847 2255116.396 2233769.11 1775485.074 983552.6901 1570346.579 2588617.425 2965207.91 2175885.496 1750328.961 1840390.16 1523077.761 775812.7477 1972431.65 1105951.376 1542821.972 1259565.8 757618.4472 1176719.66 2159698.084 644170.606 1988180.347 977510.921 1619114.171 1132531.588 1023109.699 719007.0499 497645.0225 994354.1736 1840736.343 1285011.279 1807471.102 1542913.286 1418291.399 1382971.38 660657.1236 1074026.63 1367870.001 1197010.134 1227081.399 173.0811_157.6 C08278;C14570;C16658;C19402 Suberic acid;Cork acid;18-Octanedioic acid;Octanedioic acid;16-Hexanedicarboxylic acid;Dimethyl adipate;Dimethyl hexanedioate;2-Propylglutaric acid;2-PGA;Dimethoxane M-H;M-H;M-H;M-H Multiple InChIKey=TYFQFVWCELRYAO-UHFFFAOYSA-N;InChIKey=UDSFAEKRVUSQDD-UHFFFAOYSA-N;InChIKey=IFNXFIJXYVEYLF-UHFFFAOYNA-N;NA 173.0811 157.6 3;3;3;3 173.0923_20.8 277752.9319 2257241.661 2417414.736 2451698.309 0 0 0 83947.63789 209203.4312 900145.5529 88447.2905 591752.8922 3248335.88 801224.6033 55355.86842 94700.43047 262374.6271 35153.81916 35480.53025 47887.28048 442994.8541 0 336449.543 120648.1836 0 0 140656.9633 355758.8576 185693.7423 750243.3367 11829.95583 544227.0434 153642.9709 159983.6474 43599.36975 192008.2268 529360.4481 120120.7589 78134.38614 68613.72172 744172.5759 152780.8396 158820.997 775844.9415 0 0 2307066.894 2381773.175 2867762.676 1840050.529 343902.4117 2631501.138 0 0 930016.4402 174981.5844 351077.1633 321560.7108 476854.5806 893098.4343 0 123120.005 773662.0488 565949.7016 226080.1912 258077.0754 155202.5395 233418.3635 279831.9006 286188.1783 298024.7026 701057.0025 0 0 216545.2608 126066.7168 119308.5681 104434.8853 859370.0442 138485.6629 156542.1096 119207.8434 153364.8273 289627.5504 0 3062669.036 232579.3334 216835.2726 348768.3747 551334.34 111332.8152 101418.2829 0 573359.6488 1962125.457 2927055.2 2017753.25 1272970.144 2231044.551 2748156.6 0 0 1334540.146 78259.58127 3459529.854 72362.92979 136884.7669 730200.2514 70971.94334 990708.9912 526046.1164 175082.9475 130728.4085 68334.16295 95424.70705 129577.676 96508.45717 102453.4402 73887.68037 98539.98726 0 0 95829.40871 270005.5396 858119.6653 145995.9688 49650.90461 85216.1179 1228985.612 845624.0505 128697.6806 158855.3739 916135.9935 43172.66998 798017.2584 233519.8205 66746.03987 496813.5414 0 80021.17657 0 575504.1478 267683.619 1179647.307 1815266.748 2538118.92 1239126.059 2419581.26 0 0 56074.30583 484103.5212 528102.1059 107062.0798 85849.53384 107748.4519 264507.762 197850.5922 405118.7322 527362.2971 0 82582.31578 0 748386.7646 0 124302.9826 0 0 0 134349.976 136660.2086 60826.19631 78653.09702 169203.1303 1158544.489 128282.9301 72638.76562 125296.796 99989.48603 525546.173 351266.1398 177389.4089 0 132979.2176 0 0 0 2316266.907 1634874.12 3043320.231 171643.1634 173.0923_20.8 C00437;C01047 N-Acetylornithine;N2-Acetyl-L-ornithine;N5-Ethyl-L-glutamine;L-Theanine M-H;M-H Multiple InChIKey=JRLGPAXAGHMNOL-LURJTMIESA-N;NA 173.0923 20.8 3;3 173.1035_45.9 7082621.262 4417431.011 5029349.708 4933749.083 2957700.243 1646910.214 831767.6969 425208.1417 550718.9053 0 1202673.955 381073.3611 1330846.612 1382528.347 1134955.594 750599.1664 224329.9496 114675.9042 0 912919.3534 920218.4068 956724.8403 176167.0912 419331.23 2030556.687 2208206.772 820830.0354 452082.9217 1646826.092 1204985.462 798706.0672 407970.4745 197582.8423 196899.1919 1307121.835 64777.49195 1236954.244 1114024.354 235672.9624 1682509.291 2163256.078 742461.6177 780033.1065 722134.1238 2151129.039 2148122.962 6377761.6 4928938.963 4962783.007 4413671.418 6988310.98 6446008.03 610393.5006 1574041.036 817766.3816 563023.3082 796737.6497 672535.4201 446193.6966 550009.8149 1283565.44 1536230.679 3321463.882 4231992.25 1657452.67 1582105.839 593265.7831 786548.4395 335642.0263 655738.4129 666834.7264 391292.7947 1318522.46 677869.0852 1134095.491 340863.3182 597632.0991 450438.6668 763235.9265 522573.6776 293159.4246 275216.895 2775123.191 681230.4521 521644.356 568594.965 433718.1416 515472.806 693137.7323 683646.6883 861088.5773 663599.4054 674386.1587 2002179.711 5348395.475 4753360.895 4440650.372 3814163.282 6068414.083 6861752.679 1207615.494 441078.9163 799226.5413 442043.1706 849982.551 596947.0645 670559.9327 843511.3723 972809.5963 1125180.828 885506.7084 879347.794 1855225.893 689033.1323 720977.5453 653101.4811 803234.5971 661242.0555 766226.1878 979797.2291 898163.3771 809936.5412 835588.7185 731089.5924 568480.9654 661979.0878 1430290.035 580687.1762 911423.3137 665441.0133 1658906.013 707339.7911 743699.3107 707515.1906 632574.4241 824215.2124 808631.6752 1006844.63 552602.8811 735593.7277 2442418.25 2242929.22 4581843.5 7201105.981 5624147.074 4085172.803 4129094.231 4464281.307 720969.7171 306641.882 644577.6894 696651.7342 746475.2425 594831.1084 571731.9719 387045.779 943099.4693 520635.3353 574262.2436 670830.8406 3276669.725 839158.184 1258997.469 616115.9621 1327368.422 656691.8899 667155.3195 1009249.524 953822.6531 1186474.113 494017.5293 508542.781 529856.9403 1012783.18 826443.5518 1028029.416 566517.907 573781.3655 827962.4475 830412.7949 1187290.008 579819.3171 1203019.453 594873.7347 609991.4256 1504666.608 1731364.703 5606360.985 5487212.094 3499635.686 9275658.63 173.1035_45.9 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 173.1035 45.9 3;3;3 173.1036_141.6 0 5797644.302 5246223.684 4797556.823 0 2286958.502 334346.5245 961809.5042 1521023.786 2267786.224 1627232.542 1602129.144 990593.324 1738353.054 2019434.845 2001657.287 1613570.056 813173.2492 1833416.585 2342909.133 1771506.884 1809640.907 1830622.443 2292517.14 1143039.69 1277851.379 1348153.433 804175.4158 1435459.869 784584.2905 2386572.147 2136091.661 1996299.127 2061760.212 1292888.604 1598795.345 1882663.181 1149548.08 1909843.968 1544869.729 1609082.763 1923513.768 1562399.662 1644808.447 3135683.367 3129089.692 3847913.057 3757351.969 1361260.33 1704786.987 2936810.398 3020749.428 1660102.808 1442352.694 1580769.309 1819387.165 2220593.809 2181254.925 1554937.498 2053024.147 2279732.945 1091701.287 2095141.139 5284408.051 5997811.518 4116833.777 2721693.016 2276980.046 1630858.165 1888563.68 1175130.801 1762464.521 1281506.457 1210293.559 2464779.366 1302559.911 1517957.681 2028737.69 1691437.055 2213003.171 1326371.025 2102490.604 685396.9632 2177993.911 2113881.463 2508534.708 1577019.787 1529653.297 2258287.9 2115981.711 1176267.478 1298959.687 1576601.306 1213206.399 2660023.667 2663830.611 1469065.164 2394508.69 2650646.753 3876285.329 2814069.175 3130815.857 2695077.11 1824752.988 2187950.939 1492667.025 2113802.325 2097187.894 1749951.147 2837723.097 2803028.759 2838431.387 3068294.169 1615929.851 1796127.097 1659341.641 2622644.615 1943145.747 0 1746927.434 2378454.95 3075268.543 1808224.237 3111116.251 1378322.715 0 3234748.073 1721001.728 2683290.705 2429629.144 2327698.876 2388436.358 2176450.591 2542760.907 3190843.678 2574108.916 2466985.967 1248546.59 1471907.725 2645459.327 2453032.422 1481943.283 3495837.998 2977918.856 0 3038690.053 4094642.344 4065913.87 1312084.227 3034890.308 2812896.388 3014813.67 0 2714081.196 2582961.519 1606275.686 1663542.728 2342342.3 2326906.271 1773498.261 2047817.105 1550131.574 2536147.902 1906879.779 1709490.175 1797585.859 2012536.961 2891837.101 2561397.85 1337943.05 2249604.141 1820033.808 1507989.731 2278696.982 2273181.946 1970946.994 2319309.446 2105452.508 1981486.717 2212157.776 2417516.828 2626804.804 1426843.643 1838162.632 1530107.939 1906545.777 2144836.567 3934852.257 3308726.527 3617685.743 0 173.1036_141.6 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 173.1036 141.6 3;3;3 173.1174_171.3 992106.2325 363874.7524 1243016.496 389643.1984 1269385.449 706891.094 1026673.793 1043416.859 557805.1362 683535.572 946702.882 874370.2208 223516.5021 912397.4338 1324392.031 1057428.681 933579.202 408992.475 467388.1625 827825.2195 725033.9085 342847.5558 645045.7911 740748.3131 509921.1829 869731.3499 406586.7203 1195873.856 681677.2706 970398.8059 398169.3032 456793.5504 289779.2857 797401.8431 848544.7065 633425.6718 397871.9176 531131.9153 601184.7161 986844.4865 896862.2635 974501.4077 736843.0124 1233891.892 421286.2285 961035.8919 561634.7283 593328.2308 707706.9686 409958.7446 806046.4333 947260.4721 1228569.866 345768.4961 491620.3498 507709.8418 782703.229 553259.9989 565847.2646 606244.1835 421436.2758 1022705.178 1847427.462 1479159.039 521426.0667 1019065.726 729361.397 771322.1532 840956.9949 498715.2917 942219.931 485720.328 837397.757 1479293.281 760912.9238 525228.929 1534102.495 660912.8575 236117.5852 710065.3426 1509255.78 495659.5445 1019539.717 476182.5118 470812.4976 478462.6382 649471.7871 528661.5485 543068.5399 522161.5806 592171.6372 966176.0083 983584.3872 478974.4154 382155.0575 533673.5839 406360.3942 270322.488 259676.192 360892.6738 486746.4333 404916.6373 511178.3848 623095.5796 1177681.542 720557.6582 751953.4975 621032.4063 724703.0788 601558.5784 1335786.854 1004833.508 1011286.137 441492.0084 860247.1892 1228274.075 904378.8648 726767.1871 878536.5578 542639.3001 824837.9514 675356.3413 881098.0866 769075.2367 725743.548 714312.5991 523404.4585 553430.3343 610307.9442 1000122.224 909533.3386 1656008.258 641874.3277 631144.2556 1175621.174 313893.163 451505.4957 501868.3923 1157216.613 999460.2437 599799.2804 1043397.439 413871.3294 441719.4007 719532.523 322495.8942 702213.9753 318234.8924 687521.9674 1402306.87 527827.3306 550452.1486 660904.2967 1011363.253 729965.2194 564313.9958 1521320.326 853097.1541 1008155.38 727148.9176 472584.1758 578950.17 480157.0046 650461.5361 1113421.228 894498.2973 1055240.186 565932.4419 1148499.926 700588.9174 827723.6225 720117.8971 1080274.674 704859.8371 1228385.263 444911.1725 406923.2387 595880.3059 905916.6804 805234.7158 784557.4695 1280398.872 739799.3179 470161.6493 557518.0652 1030263.001 669498.664 378438.4411 513956.3001 208448.3421 1003041.076 173.1174_171.3 - - - - - 173.1174 171.3 4 173.1174_274.6 1275664.775 695047.4622 1058735.435 798002.0202 516033.9129 493059.4352 452602.2217 508541.4022 507915.5483 421815.0217 324633.4597 479336.5739 389066.0104 336849.964 560158.1998 431348.8424 506174.1794 507367.2926 339098.7307 439568.5599 427955.1051 345635.6739 507131.964 408909.3179 474175.8127 415053.2019 415906.7831 331551.4262 500600.7219 340510.0694 425013.6549 396517.9799 458513.6276 282053.2203 452569.282 476378.9706 491397.8817 492915.0074 357542.1018 384315.0948 517937.7631 372035.2449 542635.2394 508028.9368 574624.421 567259.235 1330772.229 519571.4446 446136.5423 908778.3251 1193506.45 672353.4984 505957.258 518372.9331 495756.3846 632657.0162 362213.8167 381632.1165 387160.5455 431394.6038 561282.8658 609629.2365 781212.0578 718006.0122 663892.6594 580065.0241 511954.9973 349807.4966 534027.3952 560193.0056 502141.188 609627.6773 514861.2912 625802.7075 419482.9306 440258.4884 521527.5249 339503.3282 415876.9589 428207.2694 396532.3299 398609.1451 502889.9797 376384.728 459994.8591 478858.484 496016.3763 433025.886 451844.6848 247921.1581 358943.0666 220703.4974 539560.1119 559045.4561 462559.3048 1369473.269 480790.2963 547170.505 328681.2354 1430867.228 435712.4464 521689.2709 541590.1325 524264.0666 578677.5591 574234.3397 540239.4647 527835.1503 455413.0953 491718.7719 521446.7646 338769.9732 504736.0029 424133.8811 405434.6363 540689.0051 764198.5976 395729.2699 530600.2673 454947.8653 434090.9629 500249.8077 333586.6152 403604.7544 549373.1849 347182.314 818109.6827 339241.3426 375008.4575 384660.2747 438220.0497 602369.4995 514624.187 341945.4068 522525.9345 430842.5387 550962.266 392238.6805 401878.219 447623.9035 443463.7786 488659.3047 94658.60445 1697485.804 866147.4095 686811.3484 1276447.128 1528436.571 476126.6776 443119.6323 571583.9551 393640.8169 378519.2911 434144.2126 376130.5836 335978.5841 478008.8546 479372.4047 441546.817 525156.722 439673.1074 483608.5124 501826.679 260024.3976 617377.647 481550.0326 563096.0144 437693.5556 396385.4567 551062.9644 312039.4947 524082.8771 422192.8123 365438.7056 309844.3272 434515.2652 500599.5141 641491.8296 565341.6838 412666.4083 489245.9711 605576.2402 362695.2755 452910.6418 554713.0087 538842.7249 531406.5534 482383.162 694778.2429 434130.9067 299198.7174 173.1174_274.6 - - - - - 173.1174 274.6 4 173.8304_21.3 219117.9861 204149.9513 227233.9314 1138314.29 0 0 0 0 0 0 0 0 2715585.453 2628933.27 0 0 1007978.033 0 0 0 0 0 2815316.17 1945160.012 0 0 0 0 0 987569.2614 0 0 0 0 0 1857670.756 0 0 0 0 0 0 0 0 2202021.951 0 0 4229808.658 175801.1624 402601.8223 363362.259 370178.1046 1904120.364 323840.6883 0 0 0 0 0 0 0 1818278.6 0 0 2594628.433 0 0 0 0 905650.8247 0 0 965289.9088 1585755.065 0 0 0 0 589608.5637 0 1757808.108 0 0 0 0 0 0 0 0 0 0 0 0 0 365888.6695 392815.9395 415398.1036 155471.8349 129103.0237 190063.301 0 1554142.626 1497290.998 0 2911545.125 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2097117.588 0 0 0 967683.5848 0 0 2572645.116 0 0 0 0 3502737.576 1846964.597 0 0 0 0 0 0 0 155114.925 149989.2837 201082.643 346305.2426 351557.3617 344153.7097 1070184.752 0 0 0 0 0 0 0 0 1720326.113 0 0 0 0 0 0 0 0 0 0 0 0 0 1432448.723 0 0 1627903.891 0 0 2463074.839 0 0 0 0 0 0 0 0 0 365132.4524 361106.3234 398223.4648 589903.1652 173.8304_21.3 - - - - - 173.8304 21.3 4 173.9565_269.4 8259332.326 1497018.906 1146813.132 786292.9718 1413965.072 3138637.323 3337843.637 4413275.05 4675370.967 4173651.225 3109945.629 3569573.733 4623913.813 3066966.466 3063319.896 3411488.915 2328244.412 2495793.69 3296571.747 3544269.872 2186501.135 2237898.428 5828883.305 4124606.813 3022077.69 3469543.634 5254305.876 2534729.025 3610803.077 3626183.875 2618618.933 3020751.349 2422643.626 3785367.463 2829744.5 2262373.635 3109894.179 4205648.133 3110521.482 2078779.153 3323137.635 3829503.278 2751346.461 2451058.771 2807330.289 3597127.079 1310091.011 3547426.176 2149321.062 1202215.307 1173449.538 1055592.961 1332154.27 1583802.796 2222712.704 2825012.407 2747949.838 2811610.625 2880604.431 2969890.943 3003651.697 2961541.645 2537251.832 9360998.898 9235747.052 7453594.418 3111163.767 3471304.692 3915264.255 3849306.581 3691124.501 3480725.596 2781645.1 3822752.868 3330719.8 3001840.59 3178650.208 2986722.845 2810970.91 3236040.705 3090897.362 3183418.804 2965003.996 3171789.711 3135567.82 3379486.652 3222540.168 3028415.703 3453646.395 3028593.875 3514503.626 2628125.126 3757672.127 3717584.615 2541452.653 1890174.665 1408098.047 2094983.64 1962923.988 0 518423.1022 622868.392 1856260.568 2658625.938 2900896.214 3414697.757 3738342.969 4044243.143 3168857.018 3471852.216 3861497.588 4480739.09 3449823.287 5407197.262 4580578.189 4756738.419 3672291.308 4252077.109 3807367.484 3914159.064 5823930.114 6696090.15 3891686.32 3059329.444 3420268.001 3700000.605 3822016.254 3184711.923 2274525.89 2884305.571 2807804.065 3516338.7 3659276.824 4133250.763 3128980.522 3923620.174 3383417.522 3839656.391 2896933.674 3590387.59 6396496.432 5117433.472 1759850.006 2770634.608 0 1590782.095 1160014.013 1088493.44 470433.9991 578311.6018 1630537.501 2694061.113 1604519.086 3002392.838 3320038.91 3443951.254 4907111.027 3928333.684 1962050.067 2564028.056 3700740.102 3160857.856 3609802.076 2310443.191 2863216.891 2460817.836 3533072.338 4246728.797 4134278.631 3669067.797 4260292.653 5185285.59 5004370.592 5359725.772 3659974.134 2538079.287 4651574.682 2774714.507 1789183.486 5199684.356 3556873.837 6574155.183 4217134.396 3482604.356 5404411.761 5100455.69 7553241.596 2337171.769 2326738.055 2054042.009 1226498.835 173.9565_269.4 - - - - - 173.9565 269.4 4 173.9567_174.1 26456932.19 54587299.28 34809511.33 38566959.24 39029514.35 38517478.05 21706133.89 26553222.22 33656251.49 31572074.01 16029124.47 17214117.19 32048551.65 15777328.6 0 17829007.04 0 40925382.66 36836115.69 40253279.59 0 30595122.36 0 21545813.13 17874771.41 11462402.45 41127204.46 19759575.63 36149829.66 0 39559673.67 39547211.37 38554620.45 0 0 35206324 28739861.78 42868266.02 1768269.109 21597283.49 21954826.56 22994779.01 12018101.07 19755338.27 20240008.15 27249370 43310675.7 42245287.88 39966538.38 32779986.26 29971838.5 30517720.79 41282043.64 42655128.4 38743782.09 0 38432848.87 0 0 368776.2257 531847.9112 0 0 20796908.71 41156037.08 64390808.86 2434886.937 553478.5807 0 44069380.18 0 28298419.26 48512665.25 33642553.68 42031291.27 0 20111159.63 0 28111799.07 37351097.19 39451277.94 27044578.19 0 39000098.48 42449626.46 25761508.17 0 13458520.55 0 0 47227752.1 0 406096.4669 19866213.77 41509151.16 41209036.68 45816048.23 43486494.06 40075768.63 40975568.95 37610895.17 54814494.74 33044096.4 19996016.24 18363072.58 32837064.87 32577813.75 17988979.5 3645145.676 28087669.32 29670943.19 18878308.15 15624374.58 15990329.27 3030521.213 19041625.43 2844173.21 18616318.84 17224301.35 18394617.81 4380145.986 22250498.27 49973370.14 18726836.53 17913350.21 3293912.642 35936193.15 31511076.43 17158501.14 3442719.407 17369977.67 2935741.06 16893363.38 21464940.94 3420584.452 3125179.992 18779786.58 4432460.403 3602384.09 19888015.17 2833587.119 33782222.72 20296894.23 37202449.46 51321711.63 38799694.64 34131527.14 34256866.91 52937496.61 35599396.67 22785626.13 25639711.49 34939859.81 50532046.83 915056.1603 0 25471678.38 0 42948755.4 31585413.57 27222260.69 0 0 39756457.68 0 22126661.16 43670058.89 28047973.2 54641507.62 1939138.163 2524964.261 0 0 39577817.85 3709017.25 12162000.49 14018734.43 34413101.73 25399647.58 714536.8312 44080359.36 2849546.542 1396546.172 13787963.21 15046910.01 24586812.34 15829413.43 22743193.26 46029003.44 49815676.39 46350771.5 173.9567_174.1 - - - - - 173.9567 174.1 4 173.9613_141.4 1449066.872 996995.2229 688286.8709 627745.1835 489614.3575 465099.0603 200844.6789 451963.2287 411201.1175 378813.3636 448158.6277 363270.4695 467439.737 305025.3922 480986.4746 366862.1777 407205.943 449778.788 508540.0731 647097.8294 455143.4586 298253.4541 388187.516 447178.2905 310352.2916 393330.7094 438059.3805 410894.3687 228568.2483 480771.2926 394609.7834 483582.3937 398358.2998 368393.0603 517555.9704 496586.0257 298134.9896 395846.5076 550956.1099 473669.714 561960.7239 413767.2774 202060.2283 426419.5218 420079.0923 587048.8859 429725.656 218292.1627 288118.7249 283666.7001 271118.2695 293925.9521 597739.6773 327278.0622 433345.6951 607019.7206 551037.6767 383440.6819 300829.1791 455986.2302 254980.5849 429410.838 501930.2363 879654.6066 74382.65976 721513.9904 802414.0865 657776.7266 856828.9018 550414.6724 385322.0631 368088.5552 560094.0321 267627.9612 594670.5948 386111.8615 381855.7844 692337.3873 269371.1718 390668.3094 152219.8575 598134.7532 558231.0266 376970.6956 354649.6136 401980.9793 529034.281 368022.4737 554234.6818 455634.2663 372391.6315 673231.3328 487131.1452 405715.8248 0 539553.2654 507970.8692 699669.695 517407.1806 600163.31 522448.747 140214.6184 375239.3522 437055.6263 749888.2289 355210.1614 447281.2624 315441.8761 494869.2516 477833.9892 770433.8248 172752.8925 342555.8604 403027.8525 252259.266 339533.4314 621831.629 302570.7664 527985.6823 617477.1326 313058.3373 224602.7509 727582.7161 710589.8654 775539.8569 291334.3741 569070.7668 312179.9057 493030.6186 503218.9324 324494.5736 433755.6549 745187.9921 499164.7109 336071.6169 784581.697 696089.1276 445750.0296 523866.995 498507.4989 377450.8691 192684.0273 530565.3329 247570.5651 122433.249 418963.7137 443822.5147 509201.8568 304567.3678 605308.731 388408.8917 681725.4246 541538.1794 218415.9672 356786.0964 617317.2114 517129.2054 602711.4918 578733.3175 373752.4324 401941.7591 566944.6278 507674.0547 332480.7973 210461.2972 690479.0011 201825.0563 239530.031 659919.5443 586644.3221 322049.639 539380.2779 741403.867 627876.4388 310272.4145 278456.9058 281994.0494 522193.4192 509043.5391 576087.5341 494242.4228 462572.7908 345482.1174 345151.0895 621242.9529 609697.7163 224587.185 381676.8537 472977.1157 520091.1362 665798.033 173.9613_141.4 - - - - - 173.9613 141.4 4 173.9777_191 314647.2816 64432.35317 117050.0227 133025.0699 196165.4534 411757.9859 832710.7301 839944.5977 947290.5835 935864.1201 939567.7164 971602.3096 1040224.18 871103.9114 1206177.908 547608.0658 806946.1265 1105884.949 779005.737 1152953.715 967661.6158 236576.1279 1386352.253 1150064.131 894912.0614 657621.798 1130329.914 1002138.701 945141.6732 360095.3117 720237.4237 983734.8273 945021.1885 784812.0084 971308.2722 452321.0314 1033951.229 686928.9719 874392.0745 782180.9314 733236.3384 512824.9855 472978.3573 633099.1666 511763.9682 646516.9309 161500.0109 109902.4759 0 258066.9215 0 202001.8402 334091.503 199482.6564 466075.0639 887838.5679 1080174.181 1145215.906 1276082.184 1272499.375 1401875.016 1409484.49 1059211.488 789167.9008 396547.1878 807623.7399 530624.309 759200.6054 875152.8702 845408.1979 923489.8727 800359.4883 979347.4387 1002307.489 935395.5213 736950.796 783668.3108 863978.9953 846292.7862 842988.6909 676386.1922 787616.485 749886.9013 613228.2548 836661.6445 734985.7388 844188.1121 666532.08 814865.0693 594722.0564 818760.453 749468.0503 719958.1569 652376.2361 0 28063.0239 40713.4701 321489.5131 0 563136.6728 194600.9792 510185.6775 750778.2913 403038.9407 749879.6155 852258.8856 937882.2547 590782.996 579627.8992 1157601.006 670947.3112 1301859.231 1073333.125 803910.9043 1094116.733 689209.3109 706420.3639 822012.3274 954944.9127 882344.3135 1062557.322 1339439.715 841479.2061 913872.7167 647189.7125 607735.4651 764724.1002 404950.9107 924242.6488 561627.8056 196204.5313 994224.1868 385267.5304 714459.1654 472951.8182 730704.5434 402714.465 450593.4516 624882.8412 461676.5658 805652.3309 855296 504869.2046 456144.9755 428663.6587 558732.9511 399674.5925 296908.4278 776301.5197 396587.5166 609149.9455 691716.3752 450766.0653 512479.7853 554304.7857 469924.7119 764123.147 939819.5123 770190.8298 776419.5272 585829.0436 477610.9329 547770.3177 540161.7194 528547.1603 830078.3184 652370.581 1100535.22 746863.6342 0 639345.7013 0 491444.2951 667207.5313 350634.3521 663513.3725 690519.5171 0 1184215.116 714539.5477 934572.6372 0 0 0 839180.6293 1608609.901 0 0 0 0 0 173.9777_191 - - - - - 173.9777 191 4 173.9857_27.5 7986027.808 7478429.951 7684625.057 7022052.373 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 7304656.686 6960655.345 9564425.743 6863196.672 9621323.37 9518161.807 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 0 0 0 7998019.278 8794301.904 6690551.814 7359159.495 8544579.122 8718446.599 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 8050259.862 7310518.826 7871108.403 8623117.119 8535927.895 8810902.526 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 7669647.464 8181461.588 8619216.644 8981141.749 173.9857_27.5 C00606 3-Sulfino-L-alanine;L-Cysteinesulfinic acid;3-Sulphino-L-alanine;3-Sulfinoalanine M+Na-2H Unique InChIKey=WVMUCBHSEHBMKA-REOHCLBHSA-N 173.9857 27.5 4 173.994_48.4 6820671.427 10250401.1 4626430.628 5190300.257 662808.4164 869848.3814 236074.2235 396945.9781 801444.6744 844143.9315 452809.9864 563533.0441 136088.1371 718170.6417 216964.3368 602766.1336 163609.5916 475107.8141 540487.5911 295816.6902 479520.0915 636349.0286 495499.1451 2195668.637 573275.8514 341180.864 833807.4115 393616.3122 670020.0229 128044.9847 332826.4041 630478.76 640120.5839 1876899.959 180143.7056 726422.7253 372028.5022 250617.2238 659821.3975 366941.0289 339088.4186 606609.4219 429199.897 295738.6892 947473.2643 457397.4178 5004108.834 6033170.959 12186777 9045496.572 8474864.241 8195484.508 178948.9819 188124.1366 341234.5781 248652.5894 2224735.814 406473.7622 479365.0599 687496.3003 0 567892.385 367455.4394 1654688.934 0 0 1153874.514 329554.5406 876453.5689 227468.9868 370567.4295 1279041.07 1155348.972 207706.1735 303474.1577 333332.7671 1128989.138 1116805.187 430280.8821 301348.1521 460478.4472 300075.9383 451420.9854 1214595.418 241399.3136 716689.05 358483.2815 607175.4698 273040.0768 0 289850.7741 430512.5018 473790.3681 547676.6892 7235882.787 7526365.956 7538621.842 6977356.609 5152288.416 5345719.852 250313.0073 309768.1911 179586.7234 8861090.384 553196.4873 424271.6281 500291.9706 378048.3445 537648.8785 12773084.94 397146.4855 786951.9278 426249.5963 498430.8627 405156.1745 366257.5767 437872.4315 330623.5642 503344.7646 530118.4609 511568.4089 541102.46 382179.4269 238784.0931 491591.219 629768.5257 379279.2726 580628.0636 605469.3816 409430.9518 444832.9751 361540.7503 429349.1345 494400.4821 531657.8424 811070.1549 763165.5262 478942.3219 549104.9354 586697.2951 541646.3652 527417.1133 4641186.926 4868666.249 6183523.974 8934804.847 5951751.909 5949053.828 314754.462 429946.4756 512822.0332 176180.3258 489929.8218 250436.5411 453590.3827 348261.8679 684727.4657 344564.5857 471505.6272 362733.4554 203338.6058 356551.5995 367529.2128 465911.5968 835597.6574 1462119.207 298708.7673 0 0 518502.0785 480228.4934 413036.2119 266256.3191 501077.7651 437296.8426 270988.8403 459199.3722 284113.0871 232696.8962 342365.5953 492991.3415 427121.922 154840.463 1205924.58 362223.8254 388446.8205 398356.2167 5831567.969 5702250.128 9457231.33 8939514.25 173.994_48.4 C18789 Fosamine M+Na-2H Unique NA 173.994 48.4 4 174.001_201.7 159771.8868 134717.2511 130591.1558 112895.9952 430963.476 639967.047 1162960.697 2417049.789 1745857.14 1458096.245 2404874.287 1568623.702 1371863.087 1736323.739 1928859.607 3110850.379 3028172.063 2037141.89 2502069.612 2044504.738 3304248.819 2129837.17 2574491.924 1016723.143 4025980.338 3873449.087 1308426.953 1388820.466 1793649.778 990765.2523 1277927.491 1382373.099 3420204.45 1910816.214 1256892.499 1065974.269 1676805.225 1312519.532 1531361.524 1049952.819 2321283.441 1656728.295 2980985.881 2263811.743 3458521.445 3187875.182 198288.9256 157635.061 91344.34573 0 0 0 332829.267 298143.4433 1230103.581 3043196.756 4115703.191 3577179.851 3051247.727 3062986.792 4198629.611 2863189.119 2972115.431 1521492.84 941898.65 1070318.408 1459830.619 1532990.528 1680316.411 1973821.878 1006128.074 1404286.394 2137937.679 2155346.188 1581976.023 1323950.63 1650913.289 1442338.556 1615868.086 1880560.194 1543827.114 1704261.661 1517007.808 1548043.406 1534554.596 838031.4959 1742405.196 1533096.558 1438157.446 1963635.154 1955370.656 2608344.145 2605291.255 2828453.211 0 0 232612.3392 0 0 0 165879.7136 152702.9357 345581.0276 728332.0821 1052775.258 1023460.067 964098.5057 1023569.21 619486.8253 1404220.284 3417102.56 3069234.639 1636147.824 2627072.787 1699079.104 2140640.259 2172807.534 1736505.765 1671465.888 1938019.295 1950597.837 1891395.067 1675658.052 1916692.889 5109111.79 3417208.831 1996197.515 2317457.896 1654146.595 4777131.171 2808694.363 2539271.231 2011247.78 1387538.617 1433475.571 1985581.087 1985037.833 1635173.742 1823363.192 1445496.908 2511517.278 2567431.393 246242.713 323459.846 42169.44784 265666.8311 0 0 372267.3049 287887.3847 543728.4591 645159.8532 715746.3653 1146919.526 1378071.967 1918433.119 976641.7834 1001060.505 3033989.422 2524844.006 2191204.662 2971320.326 3188697.542 2504560.8 2342182.291 2106359.527 2851634.297 2543932.202 2611238.391 2156284.768 3489688.516 2222856.145 2211020.773 3030497.182 2519048.267 1640599.396 2858510.311 1388765.62 1029047.33 2147278.927 1201766.505 1682194.672 2065070.214 1191093.542 1982442.057 2594448.679 2153302.257 104462.3299 0 0 0 174.001_201.7 C03349;C16283 3-Aminopropanesulfonate;3-Amino-1-propanesulfonic acid;Thiobenzamide S-oxide M+Cl;M+Na-2H Multiple NA;NA 174.001 201.7 4;4 174.0011_21.2 403317.6018 1378740.316 8825.792843 13754.73422 58554.49982 77876.56222 522592.3821 5670118.437 99231.29192 82597.74299 178179.3469 639009.9655 105546.8237 134201.5058 1200566.705 856745.3646 1960430.297 1087246.318 834392.863 657141.8006 362484.1752 103819.6101 1445054.051 352661.4619 82610.44309 92005.91195 121456.1413 195122.2573 304045.4791 100411.7499 103669.4884 98755.52663 415379.1147 463624.1895 102947.5366 88213.4667 113109.2448 173516.4564 378203.6425 318711.1638 455492.8691 251238.7889 832560.7921 621266.6232 263024.8073 237300.592 75402.48505 97653.54873 1812509.952 2653424.343 193675.6059 125916.3033 817096.9334 522515.8321 659851.0142 3155968.628 2017853.127 849403.6052 504566.729 277714.9396 1505561.879 451732.3694 826073.9331 1087064.885 0 0 467166.2356 2572346.128 0 1743500.419 251401.503 0 0 298091.4499 29955.68283 0 513880.3586 392846.0174 1557870.79 0 0 0 243147.0333 0 647008.2798 0 0 0 0 23878.90215 342381.532 501534.6122 27932.23146 17439.47932 0 0 2038473.847 2558000.167 0 0 264584.771 265757.0751 3605898.756 534834.5976 633964.2777 0 0 0 221050.7979 0 0 1403978.067 15578.26854 797269.4805 171300.3639 813337.4197 1457795.946 753655.5208 316176.1473 875011.4856 509931.8852 292748.1884 124610.6683 948578.5636 191160.7942 1252139.072 171184.1334 490200.8084 107541.6465 1140768.938 134618.3705 643232.1035 198360.8407 146353.5964 64794.41685 103579.8087 319170.6468 79861.27336 124102.6282 92396.67801 80796.74199 201429.0778 0 0 3291441.944 859731.1852 100489.0928 97732.80013 417119.8455 379726.476 1120729.735 440080.1205 415255.326 117459.4893 217270.7852 290513.9064 132682.8736 531355.9037 5918559.144 476462.5004 197997.4603 178652.1356 125309.828 348379.602 188055.0654 229062.3169 1366676.033 322477.8002 389013.3941 528182.5671 1435631.849 528125.309 712316.6356 694594.62 595475.5486 266477.6924 365903.7781 462929.2977 1489413.634 360203.8221 372989.0378 266272.3752 446472.942 274813.4428 162333.5838 368513.7209 319444.8314 142533.6128 127067.0954 661459.2858 506246.7417 174.0011_21.2 C03349;C16283 3-Aminopropanesulfonate;3-Amino-1-propanesulfonic acid;Thiobenzamide S-oxide M+Cl;M+Na-2H Multiple NA;NA 174.0011 21.2 4;4 174.0116_22.6 1912130.705 1746518.995 3774153.693 5237610.311 2335913.301 2783090.861 503713.0802 136599.512 976912.4402 288847.5058 1408600.995 313985.8242 826394.6863 240227.9225 124522.1963 1104106.319 185394.3228 342862.6779 221261.3876 109458.1445 219514.8841 558509.431 903784.8851 120815.6637 1620361.266 1439359.97 128074.7492 198654.6861 228335.0153 486937.6753 114759.5618 432233.66 313409.2525 162559.1436 219602.7601 221903.2762 129868.9943 150895.2387 741996.9635 128531.9669 423890.5513 254765.7673 400456.8969 219966.0685 1315895.183 929463.8379 4927744.704 6081692.99 1804908.033 1402859.285 3406578.017 2788103.698 545415.9407 0 0 0 0 0 0 2020161.299 0 0 1037523.646 0 0 0 1061600.706 1003443.281 1032065.542 0 0 0 0 0 0 0 486748.5229 0 836683.9181 1434884.601 675849.7856 0 0 0 0 0 0 0 0 0 0 0 0 0 1756320.743 2514157.5 6649983.249 5609212.83 2061149.093 1207680.478 0 0 298775.3979 621192.7719 1400942.418 790412.9709 121364.4776 399293.3637 133603.3933 946332.0563 219781.9121 1459329.534 317054.7483 365326.4439 1586300.686 606600.9459 720444.3402 126535.8821 418727.2183 122104.7292 0 0 1068281.295 2579262.591 204595.9486 275287.7205 69023.64979 133284.1486 403187.7893 240481.0385 258578.4779 1290093.35 170284.5688 0 296838.3163 0 970581.1482 1864143.57 159853.0556 4313087.746 847469.3002 888249.3259 1393175.18 1154228.823 6068848.932 5427908.031 3706738.244 3501951.655 135449.3444 0 1616049.379 0 0 1960307.852 167190.7734 227262.4866 347474.7897 1126641.174 137343.4519 649799.6478 399465.3666 590977.4424 661420.3429 1192974.046 275824.7969 1493221.709 193659.6373 0 0 283409.788 365964.8594 187934.7046 413115.0041 793989.971 372981.3264 856873.1742 320604.34 120894.3877 595143.117 290226.6295 265600.7021 188857.7293 224191.4446 272089.504 258812.6564 257826.2029 233136.4575 3412957.98 2701553.366 856304.0664 5406916.805 174.0116_22.6 C02855;C14178 N-Phospho-D-lombricine;N-Phospholombricine;N-Phospho-L-lombricine M-2H;M-2H Multiple NA;NA 174.0116 22.6 4;4 174.0161_21.9 0 0 0 0 659782.2182 541033.9855 150009.8716 81500.35904 1020915.424 246948.0076 292816.0888 627777.9827 438969.54 177875.3105 187761.8042 226260.3997 172324.3953 90902.38097 133527.0238 119427.7325 177801.5865 0 200716.7111 255363.0708 516774.3687 636250.4176 210496.7762 474564.6311 101229.2783 620018.6747 125505.8017 413291.7071 371600.8087 184660.4091 172025.3421 678342.6404 569625.8548 199333.694 104036.3318 324233.997 46025.83157 222867.1575 148941.2899 1957630.419 415364.0155 662189.8874 0 0 0 0 0 0 205263.8148 227761.0717 326314.0992 1137881.657 1249302.178 145598.5753 135934.4222 363099.9737 127027.1617 206769.3211 338218.6801 264019 0 122219.2853 0 156616.3467 444008.2 588357.5316 178443.6405 521625.5194 205059.7054 206828.8663 576522.6855 261801.8172 197164.0763 219096.4499 231029.0521 377921.9506 144822.8956 166181.4701 324472.3377 624318.6892 97027.84721 580810.2579 230349.2179 288620.081 1474012.048 389187.1371 156455.8612 264943.3834 336676.2367 465078.6012 0 0 0 0 0 0 193092.874 229400.5438 327589.8145 201751.5056 329820.9076 0 241909.0639 890647.9058 42148.06257 3130777.95 328459.3832 56629.16957 419494.475 289360.5531 293032.5752 127182.4597 251644.0691 129166.8691 159151.8145 152292.3149 270909.745 135932.1419 409192.3444 156728.3858 417537.9454 302767.5804 114697.5846 280333.4841 238577.9522 634294.8859 465913.7043 170472.0887 948457.2854 175408.585 371884.8823 225460.6635 798026.4864 129090.9936 154465.178 205057.5607 619730.8452 268841.3431 0 0 0 0 0 0 137476.8921 138346.3727 161627.538 211920.8522 0 180504.4812 259380.357 0 382012.925 0 352141.6605 409803.3569 305157.9588 385028.4134 503521.0412 425663.3792 141828.5921 618255.2308 125441.1995 179727.1532 386121.1132 270336.4804 379277.9527 0 74219.19793 458632.7351 232979.6138 777549.2241 331369.1447 79960.82539 603708.5013 158763.1702 174166.4884 254734.0554 358292.9609 298670.7554 484540.4862 531236.0322 433268.8273 0 0 0 0 174.0161_21.9 C01041;C08055 Monodehydroascorbate;Monodehydroascorbate radical;Ascorbate radical;Semidehydroascorbic acid;Aminosalicylate sodium anhydrous;Sodium p-aminosalicylate M-H;M-H Multiple NA;NA 174.0161 21.9 3;3 174.0294_26.1 7150849.418 8923201.042 7497227.74 7547016.087 2198918.587 0 969962.8305 3344433.78 2915792.656 0 2745901.812 3920039.163 2843458.311 1226194.041 2043534.992 3771038.547 4247019.333 2103396.095 3074029.62 3078129.961 4422811.176 0 4802154.162 4272564.177 5153343.155 2858032.42 0 1343298.575 2788507.655 3650988.215 2558852.839 7467582.849 4939311.339 9586362.463 5716389.333 2125328.894 3220662.959 2736133.231 936989.4981 858706.543 2788437.562 3630486.362 0 6456711.494 0 1821845.307 7753644.835 7395622.625 10079785.57 7368419.881 5945770.974 6182805.411 4811530.538 7486222.509 4273741.288 7301911.789 7490334.415 3946124.528 1230719.485 3519294.056 3700419.926 4424211.648 0 0 0 0 0 3518850.712 4086014.308 8941977.888 0 0 0 0 0 3680992.658 0 2364681.237 6898092.337 4677131.207 3636302.065 0 560794.1879 5314645.501 0 2351701.22 3293892.43 0 0 3977736.839 0 3343135.617 0 0 5740307.771 5470891.19 7411503.531 6623537.972 6089568.389 6144113.83 0 0 4711077.304 0 6782769.846 0 6495781.565 0 0 0 2444121.265 0 676619.5884 6451058.907 1329256.176 4078200.845 2536504.614 2446832.775 3440930.354 1533317.113 0 0 0 3020429.368 7070046.619 3581523.086 0 0 2066777.756 3571132.172 0 2889105.522 2812508.681 3494462.081 0 0 3280187.283 5059717.437 5039714.121 0 0 2573491.629 6685461.999 5978481.325 7322691.873 6781813.055 5997110.506 6146747.583 3683072.986 0 0 1453520.124 0 0 0 0 0 0 4852737.9 3288575.151 0 4998284.334 0 0 0 3830343.681 0 0 0 3896966.606 0 1759195.123 4092480.422 0 0 2584283.395 0 0 5887578.435 3462312.108 9709341.1 3910612.515 0 0 0 5058770.728 0 5845035.03 5683467.632 6494535.582 8760293.407 174.0294_26.1 C05680;C18628;C19384;C19385 N-Dimethyl-2-aminoethylphosphonate;2-Dimethylaminoethylphosphonate;Thiadiazin;Milneb;12-Diamino-4-nitrobenzene;14-Diamino-2-nitrobenzene M+Na-2H;M-2H;M+Na-2H;M+Na-2H Multiple NA;NA;NA;NA 174.0294 26.1 4;4;4;4 174.0399_24.1 367692.3177 3024212.724 3502106.644 4513185.337 15721204.2 15222106.76 2525769.417 8430367.684 4715593.956 6926687.867 10811608.11 6174764.162 4277631.152 1908508.138 10423133.76 6765596.83 6029574.053 3571136.644 8417296.849 6894418.901 6045100.47 32100362.74 7406765.289 7882386.994 13424206.28 13076141.58 4595049.302 5144537.409 11109751.53 5889272.246 5380291.654 740911.8739 6822280.096 5432287.821 230831.2992 7070459.728 11315310.57 8535854.401 3757355.107 400034.4473 9390930.648 7918665.83 11629703.14 5248661.21 12690923.74 12996005.44 3232048.547 4117991.744 4354673.349 2406867.718 5740648.557 6117491.196 3373899.096 4404796.015 18652382.12 6075214.522 9768699.047 4778439.258 1394281.627 6003778.865 4567622.438 10733547.28 13795683.44 16236956.08 13832403.68 7388644.703 3970718.677 3693040.722 4547398.728 10854772.13 0 13203962.85 3426130.065 3782766.716 10078851.68 0 7397062.711 4310497.714 4399039.095 3759254.999 3387228.9 0 22858233.67 7479729.208 0 5789421.497 6095712.924 10552257.18 8960975.697 6881235.44 5328806.389 12033086.09 13460144.42 14386161.27 4904594.18 4872242.447 5986472.105 5843655.251 5997088.321 5645293.318 4021112.435 3735870.594 940269.2262 1247731.118 7745578.755 19567686.87 11336323.68 5142112.201 22286940.04 3071171.333 5503249.768 829415.4747 8542970.518 18750742.75 7369026.099 10781628.37 6441040.635 10157962.02 5982481.55 1770766.244 4192307.783 3906240.184 3638437.764 3595347.061 1421419.764 11063474.8 9722281.892 1092953.835 15830432.15 6796178.732 11202524.04 4886410.057 2522755.464 1163002.799 13175360.44 6216662.145 10521946.37 4751743.654 1294049.441 3475793.63 12545864.76 14263666.89 6245501.927 7272548.169 4546007.402 4086173.298 3832122.249 4944207.143 2199606.949 2639797.619 2636186.255 1756105.302 7531722.413 4038571.765 5423250.18 6862514.225 6076068.953 4725280.635 2759276.03 8008514.725 15633080.6 27729362.58 9184169.354 16417899.75 17420820.77 6226996.771 6021996.836 2309826.038 2173274.871 8321749.514 8887359.893 7252864.384 1852823.732 8549788.339 8481552.695 12114023.11 12561260.3 3108373.071 6084947.001 2831465.715 13297247.17 14308357.87 5409511.559 11059982.5 6062171.579 9085480.449 9369152.064 4773618.537 4629304.28 4458994.582 1212543.372 174.0399_24.1 NA;NA;NA;NA;NA;NA;NA N-Acetyl-L-aspartate;N-Acetyl-L-aspartic acid;2-Amino-3-oxoadipate;2-Amino-3-oxohexanedioic acid;N-Formyl-L-glutamate;46-Diamino-5-formamidopyrimidine;46-Diamino-5-N-formamidopyrimidine;Penicillin V;Toxoflavine;Penicillin X M-H;M-H;M-H;M+Na-2H;M-2H;M-H2O-H;M-2H Multiple NA;NA;NA;NA;NA;NA;NA 174.0399 24.1 3;3;3;4;4;4;4 174.0552_40.1 8547806.372 7961783.9 6937666.559 6848860.39 0 0 255804.6882 691132.6022 1213647.434 747638.8147 1145287.916 97102.00309 1400699.911 1641231.604 731818.4853 59555.51014 535487.821 651247.7872 336098.231 259540.0261 611535.6515 923493.0687 247994.5293 372344.01 148847.4033 270441.041 5305695.085 602413.5391 359810.2056 703479.9334 620341.5259 581047.8052 884779.586 947939.8241 666093.3476 1176429.696 0 1177260.651 102266.1594 1068664.574 0 453727.2711 1030307.689 479181.1091 0 0 7288618.446 6983553.51 7624211.588 7505716.827 8907528.348 9230150.828 832589.1441 614042.5473 1280775.479 1637461.117 837856.3159 420944.0001 1280845.236 887106.9835 552590.0957 377551.7555 177465.999 0 1631920.515 0 672179.5157 636342.9768 1000812.241 0 598544.3046 2018411.556 1246153.896 389787.1121 0 639405.1732 722166.1698 801622.874 515769.5059 1207701.304 839080.2246 989072.6406 0 886197.1654 664122.0857 755219.5381 500915.4846 1353308.016 988305.6926 507903.8129 662590.801 1312531.079 863909.4188 1302914.573 7606419.034 8279574.409 7134553.927 7036166.305 8936229.492 8625931.497 392373.939 564060.9021 0 1170635.851 3425870.761 949211.2516 619982.3293 3287010.674 0 2091945.816 613598.8435 0 1009518.761 2639724.944 735378.677 0 471353.8548 0 568140.6802 1063055.566 0 912185.5915 4139805.564 309889.8902 344893.8051 544845.5325 979727.6585 561837.6585 2286304.724 941082.7991 0 370507.987 293300.7608 1370854.891 2584257.677 1213889.929 758743.9209 1329341.948 866165.5318 898115.8677 0 0 7721370.689 7751411.974 7128906.033 6054616.59 6750993.452 7043084.409 388176.7648 464656.1455 461802.4779 386681.0634 2305532.611 384057.9746 763408.0411 507395.5231 247833.1801 0 240309.7818 0 2893198.374 0 0 1807517.447 216590.7739 801529.0411 528150.6753 371226.5028 218821.5727 0 1076468.065 486661.2863 106922.5008 0 347151.4242 504471.7977 0 1015589.142 0 0 484053.3314 0 0 0 1050971.254 359574.6219 0 6919484.314 6742854.157 6133517.388 8003215.183 174.0552_40.1 C00954;C01386;C02298;C03230;C05634;C06331;C06344;C06525;C11504 Indole-3-acetate;Indole-3-acetic acid;(Indol-3-yl)acetate;Indoleacetate;Indoleacetic acid;IAA;NH2Mec;7-Amino-4-methylcoumarin;N-Acetylindoxyl;Acetylindoxyl;(Indol-3-yl)glycolaldehyde;3-Indoleglycolaldehyde;5-Hydroxyindoleacetaldehyde;2-Methylquinoline-34-diol;3-Methyl-quinolin-28-diol;Gentianine;3-Hydroxy-2-methyl-1H-quinolin-4-one M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=SEOVTRFCIGRIMH-UHFFFAOYSA-N;NA;NA;NA;InChIKey=OBFAPCIUSYHFIE-UHFFFAOYSA-N;NA;NA;NA;NA 174.0552 40.1 2;2;2;2;2;2;2;2;2 174.0763_19.9 194054.1833 0 0 0 0 0 633400.981 92602.38768 569754.4439 55051.91709 108035.1963 179383.046 452159.466 503840.8894 71228.40044 99644.34085 108893.7948 80705.85989 369128.6399 71669.24876 99639.52283 0 89283.90941 578289.1313 161592.5278 764122.4975 0 372127.9956 0 89846.05833 54260.06225 69641.99835 115824.0834 86755.01868 66432.63393 164397.4625 137900.2254 0 77887.03805 292156.6086 82810.34024 107046.228 0 65090.95863 0 0 0 0 2569844.009 2178810.456 0 40611.35443 421993.8651 0 25398.91542 28750.0747 118093.0918 328152.2339 748791.7641 706711.4553 642299.5958 158620.702 127240.2909 114828.5521 0 0 87401.22162 7390.701591 515399.6809 34912.80413 0 0 387681.2959 0 0 35718.36636 570252.9832 56256.3819 222275.5742 0 320846.1258 948693.4849 0 18935.05551 0 163995.8724 46935.60393 0 244564.3246 940814.6684 55340.2523 242811.8913 0 94558.03829 0 0 378826.2256 0 0 0 200807.4727 348455.7079 318298.1613 74277.84803 310426.7277 0 0 0 0 551541.3635 119261.6629 95679.39243 0 101829.2002 128576.86 0 0 0 248164.1952 0 0 0 108117.5387 42396.0063 292513.2773 44139.51949 0 61451.86883 163507.4475 618742.4265 53272.94487 552730.2196 237837.6431 0 1319180.436 0 55648.78855 45331.04474 48194.54896 0 0 0 0 0 0 3045614.218 539040.0535 0 0 190612.061 400535.7915 0 0 0 132135.391 0 0 0 145561.938 135566.1062 0 0 0 0 98639.92507 96129.19832 166381.028 0 0 162148.1567 186085.9081 0 93273.34953 0 0 143948.673 0 121252.6389 97891.48677 118591.8779 115245.7825 0 0 125176.4888 148385.1518 113755.8373 0 0 0 0 0 174.0763_19.9 C10851 Calystegin B2;Calystegine B2 M-H Unique InChIKey=FXFBVZOJVHCEDO-UHFFFAOYNA-N 174.0763 19.9 3 174.0875_25.1 4490931.86 1763160.085 2297696.353 2936510.068 1807223.291 0 0 259322.0679 3038330.226 242664.5389 60161.20353 0 2731208.736 458059.2725 2740476.827 93800.88384 0 1727677.057 889356.7646 0 3449527.725 0 227254.9109 0 409305.395 3651396.527 0 1952186.587 31767.75076 0 0 1208564.172 2524361.78 0 1132019.777 0 0 0 341355.3927 970144.6339 1477913.618 1522168.175 0 1896978.166 0 0 1990665.647 1784044.124 2016941.413 1765503.771 1554798.635 2565751.655 494971.6905 1375291.754 0 1165870.64 736177.9055 0 651293.6045 1088570.881 1916240.115 735951.3134 717766.9245 1704064.721 0 0 0 1394508.026 608131.1354 1155746.562 1203465.866 0 1397985.771 131416.8311 0 1494238.555 418032.9241 881410.1339 1078687.465 1228590.935 116848.8452 916227.9405 0 224480.1084 552878.1988 4113884.646 75093.13554 0 64822.06958 3479558.111 1295455.052 1365628.266 576684.8124 634874.0055 1273453.771 2874071.35 1515022.089 1444487.659 1194428.624 2368088.247 247221.6863 521282.9839 1425467.767 895966.7838 2485165.262 0 0 184608.9756 0 0 1852353.425 1145370.701 0 1211555.304 0 0 1153662.127 688592.5577 1228164.205 2217644.253 676750.7069 509364.5711 349271.7146 869959.2285 317358.4673 824578.9641 0 1563517.085 0 4356413.217 1266050.076 572666.6554 942637.8676 0 1823609.371 0 0 364795.3289 1668617.279 796191.1991 0 350744.3884 4644890.269 1274920.059 1400927.518 1685150.072 3387563.555 1431126.6 1080392.523 103679.9346 0 0 0 0 0 0 0 0 1335771.879 1068687.711 0 0 2600298.391 0 1265540.274 637849.3639 1329619.827 247651.236 475404.2246 0 0 0 1490319.579 0 0 0 0 0 0 2380278.984 712458.6547 0 0 0 0 78064.69966 0 1465941.389 4467070.267 1650742.467 3931519.62 174.0875_25.1 C00327 L-Citrulline;2-Amino-5-ureidovaleric acid;Citrulline M-H Unique InChIKey=RHGKLRLOHDJJDR-BYPYZUCNSA-N 174.0875 25.1 1 174.8281_28 9730980.354 1910799.851 1379096.988 1310520.255 1344345.848 369066.357 792268.2257 990809.5433 2091084.118 505928.3445 1727065.916 984015.4703 1519444.285 707619.0109 1765766.797 1055911.19 945735.6447 599828.6161 1557037.824 1020337.832 3171666.905 1008350.192 1944998.979 755930.9452 612982.7216 2100552.333 861400.5636 2961550.715 498604.6372 996613.142 868931.483 3114630.509 1573423.886 215385.6477 2452810.83 1204808.89 793436.6261 713638.9392 907836.5369 463569.2017 609711.8083 650487.0211 1691592.849 410793.6408 964478.4008 565669.8263 1213837.815 956824.8117 1461102.176 1406230.545 2344176.898 1235033.625 1271343.896 1260675.292 1032330.551 1910542.696 1122476.925 406491.8496 0 1011488.75 466377.9249 753876.8401 1583654.423 3207718.168 2127535.237 514923.0062 1833754.104 3685051.598 526761.7241 1498739.561 1224784.686 745513.6878 863235.4325 776886.1359 1222280.996 1363791.855 2008953.296 425432.4072 564405.5704 758393.066 1331898.111 2133539.611 639724.9503 1123106.808 365550.1962 567289.5093 1144445.174 4544221.941 1175787.094 587875.8791 1617522.447 1741298.802 1102879.82 693436.2354 3311250.145 2526253.413 1358926.295 1844767.636 1043744.317 2520392.619 905145.8097 809681.5423 1671493.547 1241710.89 1689219.629 649068.0998 2366979.521 1652384.22 1174074.159 673854.3684 518453.7875 1088582.089 757163.2521 1657099.086 1602934.192 814351.419 4715933.381 1424068.294 1588017.511 329031.3518 4269474.273 1179418.355 1769810.128 1218752.22 241922.6129 624734.1455 1120697.268 1797385.38 923986.5854 2513401.301 1617483.692 394898.6233 898948.0313 869900.5954 1472317.457 459610.365 842098.3215 3688986.867 627913.4961 400786.6685 1301016.663 1644595.555 992900.6624 986111.7954 2237340.782 1342336.073 1288250.464 1358031.412 746563.9347 670339.2001 1616038.938 729479.4441 643189.8174 1250559.68 1277806.91 538553.4965 604416.8848 729088.7794 1161819.85 971172.8968 0 195371.9572 373669.3206 656966.7524 495184.251 782341.407 2687138.611 1573664.542 2505481.131 5994464.53 1647911.945 768167.9874 862644.1143 117960.1328 290042.689 1192606.707 1251258.802 1562226.139 512256.0104 881999.844 660573.6721 2734544.544 1382699.673 1558472.629 691766.4715 4147540.091 1134842.52 1199260.74 1230122.165 1285841.728 7649104.787 174.8281_28 - - - - - 174.8281 28 4 174.8387_30.7 798335.0554 492923.2729 773131.974 1489673.972 468060.484 1166393.409 1047248.159 846422.5848 1433047.571 834494.1861 1055871.88 568125.8334 522460.5436 635228.0626 834540.6302 613340.0792 627599.9133 1627661.542 1382392.813 337836.5249 664141.9103 1959638.023 1086070.681 507227.6159 1516580.302 943221.8108 1465506.951 943299.3665 734029.8937 1649639.139 941579.7432 2007098.407 982532.1454 1278160.593 1516113.479 1707229.255 1274090.778 87091.40914 896932.3537 628720.5266 1192841.252 727945.1183 852808.0561 572737.9431 465909.7639 0 0 1307702.329 0 0 0 89455.76019 1022183.531 1422680.604 777649.3463 688814.1118 805816.0974 1319570.544 1201900.15 1092266.205 568153.4844 1010759.039 779863.6288 2225404.618 2019108.68 2159253.406 1520259.716 1191858.791 873947.4741 1652585.298 1263132.99 800891.0638 1611006.276 1018632.114 830813.6965 779293.5621 800502.7713 843126.1219 412588.7233 1409360.014 1372332.643 1111776.951 890778.2412 851588.2972 1091837.624 591405.3533 1281347.525 227384.6182 532556.1978 241554.7568 569810.0722 1055049.129 1128660.062 761963.7884 155617.5992 604004.081 834944.8559 510147.3363 560438.8703 171241.8194 1339468.86 965844.5345 619263.8462 1699898.61 503156.3282 929544.3157 1790360.099 1375312.442 900261.0234 1247778.133 1112334.596 1570764.292 551663.0628 816501.8804 557050.106 935479.4017 1008999.839 822963.6414 1539329.586 732028.1054 1016194.434 920836.1727 708383.1249 1107653.282 992001.8065 2532249.01 696095.0951 1117652.788 2057264.464 0 354203.4373 2068776.133 517423.6433 531669.9864 846032.4845 836057.314 1383190.805 415334.5458 1303398.344 1177757.453 392958.5713 1002708.624 477574.0065 137648.1803 106037.7834 542827.4262 0 0 980166.8109 793888.2135 767964.2753 974030.9142 619840.1429 1029892.057 675802.8917 1196927.575 1132426.102 758827.1851 1093957.456 661155.6663 209893.1295 490517.8143 304657.2583 998359.4985 570020.5733 1594376.522 1213001.447 1229588.55 758736.6759 1567539.69 640325.5558 817864.471 1191956.507 2305190.542 262090.9053 837793.8246 563564.6001 740216.4562 716215.4041 2301386.209 250518.0437 735849.3026 1247167.787 0 0 1045243.936 1204956.535 1985351.464 1226654.285 0 0 174.8387_30.7 - - - - - 174.8387 30.7 4 174.8601_18.9 156713.2633 0 0 0 615476.7359 534516.7912 73810.47856 50105.98637 23135.1136 70543.36042 25782.68643 522113.4694 509432.5815 239665.2182 30096.63947 1016477.442 344660.4481 40525.40644 27852.75451 40673.40893 24823.86629 27967.07537 393114.7922 49267.38754 325594.4327 514477.5734 39098.23955 23997.06832 36241.69311 36940.6484 60358.96966 49552.08336 439790.8938 63190.43926 45772.36523 0 552199.2784 248229.203 39404.57029 23797.1912 48223.7487 216975.3544 373511.8375 305085.0242 722448.6103 910379.3231 0 0 0 0 1627989.154 0 179640.8847 175815.7445 155122.88 163322.1506 188291.0388 184491.8232 205738.7611 108143.0425 195957.5855 166974.4604 145785.4715 353164.9998 217675.74 218383.3274 201822.6309 144442.9871 132803.8862 116600.5417 178141.8364 119235.6948 194639.5006 177092.1468 137769.1977 140424.6837 125127.6814 155952.9736 137397.6127 150295.3244 155559.5306 132831.8441 113413.3486 121713.2673 156853.2159 83040.97331 145978.6347 164627.5273 154382.7599 118242.4291 144589.8928 110959.6673 638080.2459 91005.398 115722.1574 0 266213.5914 1005123.775 505093.5885 0 107636.4655 108687.2949 65711.27339 87678.49496 747585.2314 118629.1046 97164.99242 109817.4323 98480.65356 415323.2603 1300770.111 81473.71524 80734.45247 66607.73572 83315.49921 89118.78278 81894.33026 95338.78678 84236.74525 86009.13483 112276.6848 125985.6189 95743.82347 326114.1062 271557.3634 61535.21765 98379.04033 411270.9461 529590.8731 1017277.708 80286.57536 288990.5816 535656.51 106797.3597 249071.4541 80138.22713 91270.71722 91846.40748 84565.30648 90479.76271 68090.5099 286691.007 53774.02072 275863.0025 0 0 0 0 70675.97807 47555.5532 22717.74924 76728.23678 63903.90672 50827.42886 42054.17878 448138.048 49990.6111 23324.11315 18006.95956 217634.763 440589.2618 889587.3368 452142.1837 246307.7743 30387.09692 502080.9642 34898.72895 69596.2591 58804.40399 20299.40635 525134.529 42393.8137 39412.13918 10027.49496 759451.683 198830.0133 569591.8509 50904.95809 0 12396.40407 255104.8522 284438.2844 25907.11673 54331.71439 23311.6658 93954.66215 653177.9606 0 972746.3245 0 24752.00237 174.8601_18.9 - - - - - 174.8601 18.9 4 174.8862_202.2 354386.7049 263586.4052 161545.6678 96399.53105 881473.3163 1424479.156 3330764.281 4588617.512 3220372.89 5298093.754 5180775.528 4778799.913 4212961.479 3225766.849 4622483.075 4305720.888 4377693.058 4406408.628 3956881.059 3862984.159 3384047.575 2937339.185 3130145.681 2655255.273 2441996.095 2426687.323 2772148.352 2402774.591 0 988567.3736 3176393.518 0 3135132.307 3279320.395 3115432.593 1308225.427 3049285.177 2135912.769 2317247.027 2061206.58 3591314.069 3486833.895 3915203.824 3945551.985 3586323.316 3660372.45 198774.4989 0 0 198323.6066 163788.0458 159002.715 703318.2795 668070.157 1302553.995 2837091.108 4161505.49 4823761.948 3464465.232 3660480.556 4213063.358 3835602.367 5233005.75 584657.9096 1634189.072 1369249.219 2985210.253 2106405.56 1168495.93 1386662.9 3249572.036 2463173.911 3653548.897 3212038.599 2418507.25 3667588.541 4029259.427 2513158.681 2828583.239 2580313.043 2659449.92 3962596.356 3587029.307 3718057.687 1393332.491 1758071.092 2491478.964 2742055.565 3294262.898 2712136.962 3378988.596 2167917.166 3377104.335 3643680.902 250344.0699 255120.0659 113279.8314 0 0 0 0 230790.321 898638.9507 1234926.109 1619804.56 1932531.435 2364264.649 2666396.283 2795857.01 2798663.854 2735311.071 2782746.854 4058523.496 3912114.928 3204290.916 3504269.141 3069003.233 3682376.251 3685256.93 4071119.082 2664175.003 1914187.555 2755079.956 2711976.55 3645119.396 4004072.306 3796929.237 3582444.754 4656568.769 4166072.434 3485048.618 3563021.187 3041422.381 2781791.55 3867774.795 3709698.967 3137646.253 3138288.613 3974030.779 3402180.259 3538271.885 3525265.098 0 0 0 215178.244 117114.4688 150288.5634 174369.7774 442102.6006 1206404.609 1058556.738 1594222.766 1489402.454 2625303.456 3387758.599 1833470.932 1000227.555 2792225.47 2929670.843 4275004.023 6492668.739 5569685.818 3939896.905 3982310.289 2449575.176 3464094.874 2262513.209 2194210.209 4152256.646 3916858.546 3273855.332 2106117.149 2281283.987 4055921.865 4958947.224 2776854.984 2020740.105 1954143.144 1763144.879 2701064.021 2206267.256 3191797.31 2933656.771 3871505.811 3487153.085 2972191.553 223425.5495 29098.02588 97908.80579 88185.31077 174.8862_202.2 - - - - - 174.8862 202.2 4 174.8862_262.9 660200.2367 0 0 0 0 0 156366.4048 731906.6715 1874957.171 2017173.547 2741265.516 1894151.248 2430187.803 2211518.659 1303823.801 1683972.772 1515160.574 2305424.755 942334.3566 1536573.378 1459378.556 709115.0602 759826.5863 599982.2093 885286.4706 692787.2009 805659.2247 847565.8347 1396404.154 423033.0262 1430848.935 1514587 684085.5199 1345419.88 1857297.58 507738.8164 2103821.394 456902.3759 965046.2704 1324588.083 1329761.81 1032745.328 703391.9164 1046820.599 963026.9932 1168782.261 0 0 0 0 0 0 0 327703.4333 143234.6559 415127.4868 479562.375 514817.318 3278176.357 1482175.682 2050913.585 2271235.2 2042421.692 546131.9633 1317583.369 583155.2751 663178.9848 713764.94 1429712.092 800917.7816 1196616.525 847551.3396 1317451.951 856175.7668 902153.7254 824980.9983 1627487.192 904439.947 947072.152 1076102.012 1595315.912 856164.5982 1470991.029 1436437.849 794088.5278 566221.0041 1365750.009 824442.2974 1763220.473 1266276.478 1314153.106 747867.465 872602.6091 962405.5839 0 0 0 0 0 0 0 0 0 445061.6188 398650.8028 695361.5486 1096422.315 1057789.648 984829.2183 755110.6775 938224.506 788319.6512 1240869.696 1599223.27 1054924.441 1312459.339 1104944.296 2163547.471 1051026.921 2732397.498 1298263.694 781937.2857 1023667.267 909175.1834 1015741.162 1015647.254 3338882.334 1022982.211 1092355.896 1042117.147 1234435.31 936189.6076 906281.6011 691975.4561 1841667.357 1106638.018 1157886.785 1065950.86 857054.221 979918.9788 1158774.519 1217008.959 0 0 0 0 0 0 0 0 0 365755.0869 328731.4844 790815.115 764630.2382 674990.5659 885847.4119 609732.9622 1038537.16 1320019.926 2819799.927 2001655.61 1119571.968 983109.5192 862387.0036 1010240.769 1143530.275 1245442.817 774754.3226 1326651.83 765926.6396 1265860.329 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3381152.501 6123635.012 5767478.713 5840924.415 6070154.178 6056667.538 4588645.463 6467114.048 5673888.461 4655136.739 4452055.973 7449926.913 5732580.482 9594879.101 5292225.347 4352415.548 4700915.815 5894891.922 7120541.649 4743412.265 3949146.455 10534121.45 8843165.742 8287294.695 6480666.96 7904111.937 4841752.815 6313925.307 6915277.301 5133689.65 3851101.616 44372841.95 37404015.42 24463389.07 35094362.26 34599331.98 33445633.24 5430200.197 6824798.908 5694185.217 6730506.702 4874744.611 5327752.486 5333791.925 4466222.129 4457636.986 4966154.553 4926550.929 4203496.318 4538936.815 4178435.769 4684844.868 4076158.324 4462963.242 4568068.555 4735139.34 6278021.541 6101629.981 5836118.091 8306900.592 4024212.651 6619123.646 4468377.048 6681055.618 6824541.954 5090163.896 5780730.486 18751306.83 6874118.408 5107967.239 6952887.039 5953397.26 3825906.493 6424369.937 5868845.796 4885782.38 38658680.5 34243793.52 26883681.45 7641672.916 174.9549_26.5 - - - - - 174.9549 26.5 4 174.9613_130.4 6002354.751 7487561.26 5196799.102 2657490.782 2635005.599 4626113.721 2930808.107 5058791.61 4177894.455 4136671.523 3219279.833 4263123.254 3675093.942 2777382.743 2575221.937 3539204.232 2815522.218 3124847.712 3789154.8 2894305.928 3821309.675 4254155.176 4454884.524 3855942.255 4001484.603 3545535.817 4499936.048 3725822.486 2734961.831 3368694.293 4166274.592 2731659.597 2624919.525 5139481.382 5420252.993 5065114.374 5643792.16 4116619.348 5078475.04 4634412.531 4599096.568 5353255.582 3962222.427 2903775.664 4104786.001 4279553.852 4872236.285 4451670.506 5753648.036 2960425.619 2331286.928 3767422.279 4579776.952 3839018.003 3207165.255 4592549.514 2258714.752 2269287.804 4492822.068 3300611.159 4961810.253 3532576.286 4088203.756 9048403.61 8394492.591 3244074.787 2875975.038 4164894.817 4136047.382 3921198.972 3814897.381 3736689.55 6002400.198 2768572.307 4936634.763 3328909.963 4783671.318 3837450.25 2335217.949 3437225.416 4772646.616 3374475.665 3462743.106 2332266.705 4948935.17 4665929.119 5206218.209 4179649.652 5341691.149 3519105.745 5453117.17 5125544.867 5089765.292 5049662.62 2754465.299 2355394.528 5206753.817 4312449.506 3877372.955 3983863.671 5580224.269 5655895.981 4483175.838 4310980.406 4788892.967 5104840.429 5234976.082 4743532.945 4708056.56 4284005.058 4632908.206 5418826.301 3981162.649 4583260.694 5318488.05 4696199.301 5403956.899 4777513.025 4898780.018 4905780.389 6845045.486 0 3753186.947 5240563.683 4685848.112 4494924.101 5250735.419 4679616.995 3707573.53 4198490.692 4565784.094 5292433.155 4981366.299 5677478.527 4595132.603 5398431.556 5335505.469 5522171.463 4793638.592 5400664.155 5510809.31 5582383.971 5313568.379 5487680.93 5282730.54 0 3651854.741 3793004.071 5959493.112 5879528.914 4392352.958 5982025.592 5816551.478 5894670.245 4604615.929 4604256.897 4553560.102 4306401.464 5239825.043 5143934.614 4268092.706 3965168.407 4020307.403 4469982.733 4409233.181 4642040.816 5215269.187 6321508.045 4965835.822 4187770.333 4301045.972 4804577.265 6454289.098 4859361.513 4237522.276 4072806.928 4996243.016 5874646.991 3995571.032 5329996.665 5004870.07 5479663.368 4845080.489 4960660.275 4560555.659 5686370.338 5751649.207 0 5195766.63 5653331.812 5351137.859 174.9613_130.4 - - - - - 174.9613 130.4 4 174.9613_196.8 0 0 0 2235032.546 0 0 371545.4759 0 0 455467.7356 0 315144.22 371012.2401 0 543086.426 416551.9187 339559.3769 388966.1888 0 0 242871.6534 336662.7998 2912903.021 336632.2812 4120472.834 2802786.14 0 315028.5179 493889.2193 352131.6684 0 0 350315.313 302753.0274 291232.1159 356675.2399 0 379870.6617 0 0 0 0 290547.9643 0 1929866.394 5425057.354 0 0 0 0 0 0 0 0 0 0 0 0 0 246389.8353 0 0 0 5748718.629 0 2050249.903 320710.9042 0 0 266471.5976 365845.289 0 2501073.496 311022.0588 330731.6965 0 0 365408.2127 250323.1369 0 0 279888.877 0 286226.9325 0 0 0 0 0 249606.8709 368486.6161 254474.784 2693332.766 2723798.203 0 0 0 0 0 0 0 0 0 0 0 0 0 411154.0925 0 0 0 0 398898.8468 0 0 311764.1207 0 0 0 0 0 0 274469.4745 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189547.8433 0 414584.8824 3754776.942 0 0 0 0 0 0 0 0 0 0 0 0 0 276953.9808 0 237864.2324 165516.9248 300110.1506 0 0 0 0 0 230091.0383 0 247722.4311 0 0 170963.3861 335167.7731 318993.929 269478.4926 0 0 0 0 0 0 271501.935 449146.8302 0 0 0 4313126.469 4310944.002 0 0 0 0 174.9613_196.8 - - - - - 174.9613 196.8 4 174.9863_31.8 4121753.179 5574854.397 3663702.802 3677649.149 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2542859.328 0 0 0 0 0 0 0 0 0 1405728.916 0 1886130.683 0 0 0 0 0 0 0 0 0 0 3189193.607 3151813.123 7113289.619 5278420.103 5176966.374 5363082.019 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3195065.049 0 0 0 0 0 0 2278040.956 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4909800.765 5017373.866 5089121.598 4741027.314 4030895.334 3701496.896 0 0 0 5967636.304 0 0 0 0 0 7598528.282 0 0 0 0 0 0 0 0 0 0 0 0 779668.4692 0 0 0 0 0 0 0 0 0 0 0 3243121.27 0 0 0 0 0 0 0 3643841.329 3807399.475 4723418.573 5954829.316 4058274.553 3330037.559 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1669760.041 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1703772.594 0 0 0 3575019.335 3779320.395 6431395.796 5371707.82 174.9863_31.8 - - - - - 174.9863 31.8 4 174.9908_69.7 0 0 0 0 973990.4174 1027806.627 224004.6028 160267.1872 589426.4762 826529.1499 616082.7918 632992.4803 483762.4759 471899.095 387731.5057 615708.5311 480354.9535 131752.1194 326389.0039 123681.932 278849.2687 623238.1196 220664.0214 251714.3507 737528.1201 612414.9858 54834.18379 0 338538.2784 177792.7831 481438.1797 233164.609 634799.3787 0 364420.3357 190238.4742 149825.414 196735.2958 0 270940.8552 407371.0663 502924.1947 396994.9662 355204.7989 662261.9016 797497.0647 0 0 0 1408717.217 0 0 347777.9245 282932.8161 406501.9991 338098.9094 255208.738 465315.5598 388483.2378 0 0 254393.9909 0 444462.1133 344306.7085 409506.1337 411610.5697 0 0 0 381909.0292 456850.9564 304839.3876 297063.1624 288150.5235 302052.922 475701.2434 0 452891.799 0 279430.4613 323881.1931 530570.6115 0 0 492826.5036 384104.1607 452937.1467 483361.2274 375515.0022 0 428899.5351 395939.0059 489730.162 0 0 0 0 0 0 238298.3475 0 192692.7119 373405.5461 0 388927.6819 398173.7772 386702.6857 526921.5585 392188.5859 0 324565.6676 739520.6727 385506.326 0 469030.4536 305838.8586 447480.4686 515912.9172 520506.3952 245182.7475 161654.9843 484655.8409 0 677009.1863 363371.2495 546766.1978 318683.7277 630379.5191 240328.4748 811292.5545 0 0 475399.0811 0 513686.9515 457686.851 490997.8072 596972.5827 501461.5911 671071.2579 709307.2602 0 0 0 0 0 0 106880.1236 107455.4952 636906.7246 309667.4225 231510.0859 170676.9139 0 565833.5809 496871.5383 329247.8071 522472.7991 312047.0155 83964.22598 72303.46591 437028.4581 143592.9564 430482.1366 681139.9943 401151.7225 282995.7443 0 541238.8321 109590.3389 536300.7994 300739.2891 542403.7764 456666.0914 775150.7812 728335.1073 469654.0005 580052.115 526833.4631 398009.2574 588049.6243 462602.204 297187.6511 482469.7196 610009.1581 464363.5999 1646595.277 0 0 0 174.9908_69.7 C17206 Uracil 5-carbaldehyde;5-Formyluracil M+Cl Unique NA 174.9908 69.7 4 175.0135_29.8 0 0 0 0 2367799.655 2171020.582 5127020.309 21222612.63 29074793.33 9015337.991 12225474.52 30159683.95 37614940.99 4138895.429 23462604.92 29036762.39 28051230.95 16247405.48 10923783.71 19014269.73 19485206.13 2530328.971 22771161.73 28117652.12 33407.42712 2674654.35 35117110.21 39273161.75 27003868.01 42001163.72 20596795.13 15250575 27270175.65 32131047.17 16779477.32 28219557.05 28765745.4 17749329.91 12128216.22 29299944.43 11996447.71 33963369.44 12058960.52 8595687.049 2199939.221 2339294.227 0 0 0 2064647.809 1498951.909 2134574.264 2041331.98 2103934.872 9717663.424 12848748.32 13947075.53 16766709.31 15656592.63 32349270.61 26948552.85 9461945.782 15235276.45 5103676.293 14022185.16 7825269.538 20793868.92 33089265.29 32565184.38 40510291.84 17114081.8 10715591.07 2169348.975 1198809.603 10888377.56 25521065.56 41286347.22 38118312.6 10118232.46 27755754.14 19571071.15 15283184.46 17177858.07 44635375 18588879.45 47218511.3 20048979.16 8564135.532 1580434.079 17112522.4 26616518.47 12944518.33 2521507.004 840428.8789 3992486.566 2967236.372 1787069.455 2959038.306 3494540.001 3537378.379 3181008.138 3509847.503 13113958.79 26586345.44 46767887.34 3630479.497 18632997.05 3987660.111 6608985.98 20540332 18373635.18 12657311.74 12955822.77 18624774.79 23887192.5 12995081.38 13977342.32 16726551.58 16751683.94 17266195.59 3206261.858 3233978.173 20722283.03 25187918.15 29086381.21 22647271.25 15777228.73 18532603.13 41295587.92 32867137.33 17105237.44 34482914.65 49016786.91 12871335.2 58864574.02 12429761.73 13091476.45 18587690.97 7618665.227 11859777.18 2934716.318 2901093.177 3307967.739 3469975.581 2590335.242 1966950.283 1285616.08 1085751.613 1411437.338 1768496.903 21759125.29 9771890.534 20336015.81 13083257.59 30341693.25 12708390.15 11187511.18 45415624.95 26445534.44 27332453.21 6891902.321 24842903.22 12610412.51 22900453.69 14457979.01 26372425.93 6908688.294 1466344.973 1823934.575 14800178.66 22140658.57 32859952.43 16026732.88 19008017.6 23214167.58 24200260.7 18292300.72 21989860.08 51065409.98 8837380.166 50636926.04 20499290.86 19351397.07 25037882.42 31179110.43 666720.7377 1845218.024 1421281.395 1976419.618 777068.4562 5023719.839 175.0135_29.8 C03277;C03762;C06608;C19321;C19322;C19323 Imidazol-5-yl-pyruvate;3-(Imidazol-5-yl)pyruvate;Imidazole pyruvate;Imidazole pyruvic acid;3-Imidazole-2-oxopropanoate;Diethylphosphoric acid;OO-Diethylphosphoric acid;2-Amino-4-nitrophenol;2-Amino-5-nitrophenol;4-Amino-2-nitrophenol M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;InChIKey=UCQFCFPECQILOL-UHFFFAOYSA-N;NA;NA;NA 175.0135 29.8 4;4;4;4;4;4 175.0239_23.9 1523269.896 0 0 0 2835306.439 2651863.545 6194983.047 12698447.27 1718453.827 3277751.08 34165877.01 3065499.251 0 6098784.005 2922813.446 16293554.11 17172950.14 7464432.496 9629340.035 6014306.172 3482944.968 10187701.04 22588864.67 0 857031.5325 582193.1694 0 2664238.003 4490397.12 0 0 0 4454244.46 0 2793888.342 0 6000150.203 4320648.33 0 0 0 0 6080825.351 0 318555.7427 395554.0718 0 0 0 3338955.651 2162019.379 2127825.647 1436182.603 1737437.188 1527637.025 7815346.294 11350765.18 2568205.075 1577557.624 0 6345291.209 3836382.996 18971175.02 2090849.252 1640250.104 1489674.896 4540488.182 4031304.057 2393822.085 0 1507718.433 1541566.41 2352294.357 1681237.035 1529154.691 1910736.924 7494458.475 1546214.709 3492561.202 0 1607302.531 1551755.655 10054331.2 30375382.19 3509156.889 1772757.395 1674102.513 1509862.225 4640956.06 1625111.685 2940426.988 9319555.771 1658105.248 1744628.228 1828691.028 1805844.046 2007839.786 4882757.839 2390527.47 2385985.433 1795138.787 2175081.511 2347921.422 1906896.006 2436191.688 1965899.946 2341967.2 1843497.412 2332942.749 13670280.12 3304724.936 9956223.072 1843474.634 13052716.51 0 9313790.142 2136993.383 1928868.947 1743428.568 1924308.152 1908392.936 1950535.401 1980626.73 28021686.69 16748636.23 2532768.924 1817432.283 2600310.621 3343825.308 4105264.964 1799549.52 2002086.849 1963522.411 1727258.783 0 1773187.619 7848581.301 1749400.208 1765367.008 1762893.675 1869335.438 1852656.516 2269494.246 2194836.022 3930623.646 0 0 0 0 0 11464587.21 15184921.4 3359091.795 0 0 0 0 10936128.55 2167208.329 2579095.488 0 9075582.158 4511462.111 7409090.833 11891292.35 2557865.415 8867657.529 0 0 3415034.711 42098852.36 6265240.373 2463066.921 7271844.78 15273239.43 5849643.871 7985348.45 4177631.053 6387695.657 9907230.326 4368737.428 7067745.157 3877633.127 275338.4915 0 0 0 0 0 0 4039226.68 175.0239_23.9 C00191;C00191;C00191;C00191;C00191;C00191;C00191;C00191;C00191;C00191;C00191;C00191;C00191 2-Dehydro-D-glucono-15-lactone;Parapyruvate;4-Hydroxy-4-methyl-2-oxoglutarate;Propane-123-tricarboxylate;Tricarballylate;Erythorbic acid;Isoascorbic acid;D-Glucurono-62-lactone;Ascorbate;Ascorbic acid;L-Ascorbate;L-Ascorbic acid;Vitamin C;D-Galacturonolactone;D-gamma-Galacturonolactone;(4S)-46-Dihydroxy-25-dioxohexanoate;3-Deoxy-D-glycero-25-hexodiulosonate;25-Diketo-3-deoxy-D-gluconate;D-Glucuronolactone;Glucurone;D-Glucurono-36-lactone;D-Glucurone;L-xylo-Hexulonolactone;L-xylo-Hex-2-ulono-14-lactone;2-Hydroxy-3-oxoadipate;(4S5S)-45-Dihydroxy-26-dioxohexanoate;5-Dehydro-4-deoxy-D-glucuronate;4-Deoxy-L-threo-5-hexosulose uronate M-H;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=AEMOLEFTQBMNLQ-WAXACMCWSA-N;InChIKey=AEMOLEFTQBMNLQ-WAXACMCWSA-N;InChIKey=AEMOLEFTQBMNLQ-WAXACMCWSA-N;InChIKey=AEMOLEFTQBMNLQ-WAXACMCWSA-N;InChIKey=AEMOLEFTQBMNLQ-WAXACMCWSA-N;InChIKey=AEMOLEFTQBMNLQ-WAXACMCWSA-N;InChIKey=AEMOLEFTQBMNLQ-WAXACMCWSA-N;InChIKey=AEMOLEFTQBMNLQ-WAXACMCWSA-N;InChIKey=AEMOLEFTQBMNLQ-WAXACMCWSA-N;InChIKey=AEMOLEFTQBMNLQ-WAXACMCWSA-N;InChIKey=AEMOLEFTQBMNLQ-WAXACMCWSA-N;InChIKey=AEMOLEFTQBMNLQ-WAXACMCWSA-N;InChIKey=AEMOLEFTQBMNLQ-WAXACMCWSA-N 175.0239 23.9 1;1;1;1;1;1;1;1;1;1;1;1;1 175.0241_127 880115.7389 433018.7055 387693.314 106282.8175 413368.8531 352149.2889 341604.9816 0 373025.7751 524691.2108 0 526999.3648 0 0 352237.4396 0 0 0 0 0 501026.1241 488864.4336 383258.5911 249988.4082 357295.5316 364268.4506 188114.6738 471280.9654 448771.8888 333802.3643 470542.7685 154411.5014 747174.0588 0 394594.063 0 379218.4839 399779.4837 582814.936 237632.1163 300032.1769 392306.0135 313318.9474 310523.9031 356783.124 384709.8542 157538.5281 118349.6559 275052.5636 231535.9749 316867.963 285665.3846 286951.0044 270211.0748 306929.7257 427448.9598 595432.2403 362448.6403 385082.8235 0 242679.8699 381651.664 0 1193517.763 753699.1455 645217.4809 524938.133 435469.4182 455225.6221 0 286001.6186 411325.4593 336311.856 239758.3047 373691.1771 466791.9398 521911.3718 315523.0271 413798.7125 0 387551.8165 366903.9044 553648.7785 0 330888.5265 223554.5144 230025.8714 402303.8364 464526.4568 258555.6191 487915.6918 546879.53 361090.5959 282762.4991 297306.4209 156107.4864 359424.8285 405949.0624 89888.08027 401927.8179 427458.9231 387345.1742 433580.2606 471570.9589 291932.125 147817.0025 314876.52 401966.0092 302482.3671 613764.2861 495415.8534 527157.5522 278292.678 526713.8464 0 415227.4052 350757.4702 317167.9986 504741.828 389034.1742 436737.2658 434630.3071 374404.7569 0 800294.5058 256516.7655 434391.7187 518941.7003 562354.4918 835720.1642 358588.4052 380615.9941 245629.2383 257973.1846 0 374789.6738 199400.5887 353464.3329 490634.2156 288388.4864 389640.5149 336434.8707 173547.6466 316515.3134 509350.9613 195962.2439 178360.6171 257118.6617 463764.2229 184074.827 0 387970.5986 548704.2428 358168.1864 0 400647.9176 443347.6168 0 213096.4865 514958.0384 429994.0012 457187.6778 536548.8234 594404.96 767051.1821 102097.7025 0 89975.4498 370429.9681 387845.9374 0 644511.8977 369694.2002 468323.3153 369379.688 402819.7672 536977.3224 197383.4577 421721.7589 606096.4263 304704.1647 549359.1906 273051.6584 472017.7851 379485.2504 443199.7007 266867.0146 274737.0625 202831.5712 130714.8803 435729.5598 175.0241_127 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 175.0241 127 3;3;3;3;3;3;3;3;3;3;3;3;3 175.0433_19.9 0 1016968.422 0 0 635182.0632 655239.067 0 146059.1531 0 162783.1066 1089672.331 86192.45984 0 0 254951.4234 164174.4372 100314.2951 0 155121.5733 79364.92852 94743.2844 1391968.319 106732.732 0 536006.9235 509712.481 0 0 286153.9752 68299.35631 75544.85564 0 0 0 0 0 0 248354.2636 0 0 196887.8855 235589.1748 352935.7979 107666.6186 468994.6154 441402.5836 0 0 0 0 1650605.708 0 551248.2538 0 476502.9035 51311.4622 159834.061 166084.0693 87677.53812 0 0 140607.6015 0 380208.2878 292569.1484 99985.17748 19169.79675 0 0 0 0 370492.4819 0 0 138864.9336 0 64542.28723 0 944291.6421 0 0 0 660064.6789 0 0 0 75509.67291 192206.8046 111472.2074 69593.31898 0 290670.9254 377877.2158 424735.3702 0 592603.3649 0 1412097.768 0 0 198345.1389 0 0 0 0 408478.6373 208915.7244 136476.4657 401798.7284 509654.5609 0 0 237104.0518 346835.0223 0 176652.2025 141824.2084 181957.9144 145628.7368 128156.6121 231450.1702 0 131085.2018 0 0 0 172832.7695 0 361470.2202 0 229041.3013 0 0 779786.662 0 132809.655 189229.831 1598991.687 420313.2754 829965.5692 258580.5746 223165.6404 0 453088.7677 0 0 846665.2268 0 0 0 0 0 0 0 0 10325.75051 0 0 0 0 834688.5189 1470864.653 368053.868 670208.2266 651878.922 0 0 1263679.322 0 151050.2859 0 52948.00638 0 237276.47 190733.3833 305734.2322 349816.7702 0 0 0 451170.2343 366690.6323 217635.1274 395392.9581 0 120005.0898 125096.3369 0 2192769.512 1075757.592 0 175.0433_19.9 C17216 2-Oxo-6-methylthiohexanoic acid;6-(Methylthio)-2-oxo-hexanoic acid M-H Unique NA 175.0433 19.9 3 175.0604_131.7 1439558.282 804615.461 593959.9458 357442.2082 462703.7402 346257.8373 478012.5115 571116.9641 356625.0491 448117.9586 536749.7612 628515.6493 700832.5363 400369.6335 724318.7138 549231.8306 433515.0551 550136.3752 462070.8821 606594.8186 684365.625 584945.1897 349378.5161 402137.3721 490713.9329 484551.7228 493593.6153 378325.8816 737183.9225 471530.1572 432783.6662 353759.4195 0 0 474301.9403 547592.1819 473350.2302 581218.4659 314851.5642 341477.6421 186369.2416 717296.2172 206373.0839 479531.8234 416376.8424 447624.9818 382291.3406 228542.6644 438450.6381 642041.9853 527086.5728 473851.4223 455744.3668 548936.9488 659169.4379 444059.5715 580391.659 437483.3522 333689.2236 0 402932.8556 543558.1895 362859.4516 1568360.622 910005.8778 705844.2178 624825.981 636515.053 629419.0958 0 500776.1611 422077.6259 492333.816 485717.346 574464.7347 220879.1765 467808.0224 372291.4623 520208.7243 0 283832.118 405039.9828 564977.1277 335879.368 462777.1807 263445.7376 548586.7672 553093.5943 290992.9796 445858.2773 384549.7051 242897.0963 577522.0314 328475.2409 291250.836 322518.8833 524967.8734 434280.1651 667471.2098 387461.1145 376404.4515 615082.9144 409784.7216 557203.0866 0 604371.3863 794397.926 550513.41 327579.5036 627748.6838 604517.6687 528176.0889 407090.6114 583888.4231 0 274875.5582 946322.7029 730496.5207 228000.966 437080.1015 360550.6402 422823.9682 628636.435 0 597358.9742 558271.4051 331728.4379 501811.6593 460020.3803 425963.7826 905278.8354 595636.9562 490680.0265 833609.6066 0 588592.5448 467009.0215 720244.868 523515.6234 531389.273 736369.3016 772059.9193 448084.1943 717903.4354 588198.0395 566926.0876 315212.5101 344412.713 488567.5079 688851.4087 405307.6802 218837.4191 738562.264 657502.6791 438176.9866 151598.6217 703342.402 149296.6287 520372.4316 840446.7915 713027.5908 594026.3263 271108.4269 416063.7687 466486.8753 344659.0998 377822.9352 513331.9069 223485.9733 642120.741 82868.46921 608045.1482 817670.5156 621243.4516 384968.5737 342387.8001 544644.0569 745484.6407 580724.591 369459.658 887030.9306 508077.897 558962.6635 248070.2072 636368.4915 662694.8821 671563.5466 394687.3988 315808.7158 300138.3453 455521.8205 175.0604_131.7 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-H;M-H;M-H;M-H;M-H Multiple NA;InChIKey=BITYXLXUCSKTJS-ZETCQYMHSA-N;NA;InChIKey=RNQHMTFBUSSBJQ-CRCLSJGQSA-N;NA 175.0604 131.7 3;3;3;3;3 175.0756_59 1160187.545 238912.9511 1494079.952 1504212.484 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 1555563.919 1537173.135 250363.7997 355988.0655 1681511.77 1649800.341 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1486461.254 1487027.35 344623.2606 232693.1297 1462250.167 1456029.924 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 1399457.962 1351637.603 176266.4698 183361.9153 1420350.334 1494688.91 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 1456623.635 1396707.688 220431.1179 1388459.457 175.0756_59 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 175.0756 59 3;3;3;3;3;3;3 175.0967_139.7 421577.3383 117406.2451 260162.2965 267813.8093 230222.7154 249940.9119 341708.4202 165579.7672 253118.8406 153157.6327 0 170858.5529 69604.95213 115672.1798 258064.5466 258755.0967 203188.8822 424225.1979 200003.8072 254972.6842 299627.5854 337678.8389 251784.9681 279252.2399 303091.0554 76375.60575 345553.7513 245662.1421 173581.2934 312394.9172 169965.576 189879.3637 0 0 174388.3593 238863.214 228296.6321 125599.634 243823.5233 317014.8451 66245.88021 387243.4038 192799.8702 175977.3236 188159.2802 192442.3999 92108.65225 229002.5623 296422.625 258539.2449 247201.2787 304264.6495 183556.7138 334744.8903 255571.1024 281495.6575 247191.5172 309499.4092 292125.916 0 270123.2007 279329.9091 195382.7544 560979.3731 327330.0654 49893.98424 168462.2022 189467.9445 172491.093 0 102350.5844 151322.0085 249078.4125 213107.6611 219038.0893 117332.5135 221183.9894 235131.2009 149975.8996 0 216970.6066 137045.8349 297300.1545 323210.2301 289953.3346 173430.4733 299978.7063 226334.8003 182400.9538 250783.4187 93777.72177 298881.8406 192810.6027 143783.5381 245816.7745 277898.5498 308670.0083 158934.8579 120499.0442 249302.9481 170991.9093 201999.0492 271080.3488 245000.2031 147831.8308 128578.9833 202757.2976 86370.29808 289160.1625 288364.4518 160682.2515 198668.159 234937.6514 236717.4641 0 340940.7892 342664.4087 201523.9281 190191.6254 172667.2603 134681.3527 262778.5185 169648.3146 0 133998.5688 359496.4443 372359.2924 95681.26525 98806.47372 233373.066 305142.8157 205733.3779 267483.9816 155936.4445 0 227010.8029 209808.4682 362131.0426 146871.6829 210690.2698 359096.9681 259878.8034 403513.3991 278804.0371 296271.1284 391400.2995 206856.3921 282422.7552 256989.2785 214908.1549 197400.268 221750.3018 201416.2064 156646.3618 0 244204.9965 222101.735 0 168978.7522 105046.5418 108134.1823 290972.0102 169709.0475 357298.252 163777.8839 159918.6333 231450.8863 176032.4447 208847.3896 199983.0448 229141.7131 208865.2185 147992.1911 194671.7751 240833.2951 221922.7612 201216.6609 413941.0525 170576.1446 226792.768 357790.4299 330116.181 252357.5606 187299.9069 150059.9896 375191.8583 365847.5071 163886.5711 162159.577 231670.6606 443814.2445 175.0967_139.7 C11917;C18744 L-Cladinose;Metaldehyde M-H;M-H Multiple NA;NA 175.0967 139.7 3;3 175.9535_138.5 755813.4335 0 0 0 463726.9462 540838.9835 533590.7855 463305.6306 517764.7194 418090.4711 367931.8425 0 0 401917.6412 422081.4433 472429.8847 519895.3306 523608.6955 604078.0149 668402.9517 665522.4086 313475.206 466497.6236 541108.2527 496209.9382 541584.5012 724809.2151 600299.9076 475047.5348 484046.228 686957.5146 587582.4543 570281.0479 615538.8785 680357.7208 455024.4982 0 725116.7412 732383.0866 701845.3073 652787.2983 549910.757 540563.8286 722595.2237 706659.2919 761187.0468 69017.24664 0 329221.0799 448862.9059 304449.613 255285.3141 330722.1936 539396.0076 641529.5757 436089.501 284544.4511 473697.1602 406748.2394 408847.6077 429485.8225 369868.7783 509844.6473 1003302.199 1024321.504 778125.7961 623886.6827 615908.8673 677640.6529 739132.9421 515548.8663 721245.9679 592372.4239 673517.1633 676152.971 368146.7245 576822.1567 507485.555 675449.0461 510049.8913 507100.4191 563340.242 527186.5517 444996.4433 405708.5342 284695.4848 723204.0119 590872.8751 591164.1543 558955.6799 712778.3718 601306.3365 490604.8428 694504.3738 418552.3316 368860.6284 519646.1946 440130.7378 338383.5427 174196.4012 750317.703 667996.9112 414800.9057 464865.9418 510254.0112 561594.3421 579278.3852 328266.0603 486041.3492 501720.9306 559213.8361 708898.3615 617723.9213 538123.8027 475695.1509 675128.4632 773736.7523 664658.6885 534600.2154 651292.5098 760424.0569 930444.2019 727227.8585 575893.6552 451758.2104 652581.7567 719685.7141 510152.3597 637250.9796 475325.4184 464813.7872 703773.9288 530697.5942 582539.5388 566615.7944 496094.2198 696484.9167 592811.3255 676920.3204 739221.0773 609158.95 750809.0187 277832.4544 574598.4288 429861.2764 442919.5309 90513.75143 249664.4835 739574.9145 263866.9946 639666.898 772121.2655 670188.8202 769341.6572 688814.5253 391448.1428 628925.883 583139.7461 686503.0939 699779.1831 636514.3235 584224.7387 612094.1144 636003.3358 604956.3841 522501.0616 567829.296 640346.3883 483878.1702 522029.1173 454194.1376 320997.9476 824042.6789 628751.9006 561606.3432 492094.7282 528653.8049 632268.5367 455001.7173 695147.7582 509639.0369 556468.7255 641053.1061 659490.9582 644209.6193 572512.0936 792068.2778 576124.6256 503150.6582 758388.6439 726481.0273 175.9535_138.5 - - - - - 175.9535 138.5 4 175.9586_30.9 0 842577.4894 1207239.034 1240526.53 2056215.913 2143782.454 0 4643524.927 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1892114.445 0 0 0 0 0 0 1231513.096 0 0 0 0 0 0 0 0 0 0 0 0 0 1773470.843 1490072.944 1503816.294 1151384.415 1755621.797 2163971.1 1047907.677 2192281.405 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2798424.311 0 0 1473207.026 0 2497547.649 0 0 0 0 0 0 0 0 0 0 0 0 0 3783916.308 0 1245506.539 1537867.432 753795.3301 2551716.765 1825720.983 994246.2592 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3117994.02 0 0 0 0 0 0 0 0 0 0 0 0 1519342.526 0 0 0 0 941215.6252 1182743.714 428396.4721 872236.2668 904135.9891 845673.5817 0 0 3858261.662 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1590581.261 0 0 0 1314515.238 1692074.358 0 0 3394111.764 0 0 0 0 0 0 0 0 961272.7453 1348387.379 801716.8571 0 175.9586_30.9 - - - - - 175.9586 30.9 4 176.0087_30.1 3728309.858 3425841.263 2856917.696 2922576.891 3269971.587 2346624.85 0 118135.4406 0 1719207.536 674399.7344 0 2024436.689 394946.3533 475250.4882 740209.4841 188934.1912 0 55948.31716 846027.4723 1088404.164 0 2042544.905 0 2237476.291 2909849.067 0 0 965090.1379 0 0 0 238710.3793 3309525.316 214582.5608 0 268133.7407 344094.5526 1783008.984 1341269.76 5327523.431 185905.2473 116611.7853 0 2240453.239 1964108.477 3333551.73 3309186.697 4151208.528 3182553.084 2743654.634 2654059.934 857550.3117 438297.1934 0 0 0 0 0 2466533.904 0 0 2342135.56 0 0 0 0 3145898.045 1627000.679 0 0 0 2230395.647 760162.3277 0 0 0 0 818516.4887 0 0 0 1932990.111 0 1787184.408 2887165.665 0 0 0 0 0 0 3952836.871 2487057.527 2368798.96 2226720.455 3106182.692 3090323.726 2960930.174 2921412.57 1538543.521 1146733.126 542848.4957 0 0 0 0 0 0 0 1641109.739 0 2644856.324 0 0 1303993.176 1526526.89 0 0 630310.5703 396879.3417 3562512.779 0 1940351.119 0 104042.4232 0 0 60997.78321 2073702.512 0 0 2089144.326 0 5693971.051 0 0 0 2972954.886 0 2694935.899 1393835.314 2818475.936 2564428.547 3308635.501 3495423.132 3200864.045 3727112.418 2118931.906 1077616.894 543394.5573 524459.3064 0 847439.2267 919665.856 0 3497157.491 469224.2004 2178970.646 0 4572874.095 374196.8333 1377178.86 486995.316 709538.8618 1795490.458 711200.0565 1342764.277 1325410.753 361367.8484 196486.6326 0 0 486836.3792 547711.8297 0 261673.2424 0 1836245.127 577642.753 254574.959 0 0 0 0 2711565.792 1778079.051 3323022.603 3005334.78 3582176.236 6208433.373 176.0087_30.1 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+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;NA 176.0087 30.1 4;4;4 176.0188_26.4 0 0 0 0 216803.3261 230644.7398 829363.8187 1575771.216 573517.5706 1109027.731 593980.0311 710701.6317 8378400.954 292096.1575 2792540.141 261158.5472 0 0 426886.722 655096.7144 165872.7566 2393492.471 989851.799 1569154.535 265777.8822 173686.0401 2412268.452 0 338641.9972 995124.3027 2462122.632 1291675.42 254090.7027 671236.7349 211606.2104 0 2930882.965 311037.4684 1068834.859 3393270.828 3264247.883 1048603.22 448158.3666 562750.7653 243649.3175 298236.9332 0 0 0 0 0 0 0 0 874520.6082 507695.1534 0 960708.5108 0 3493622.954 683670.6452 1159730.67 38054.35163 1975645.216 1159955.707 341948.0361 0 654388.4194 0 3365767.662 887135.5424 3081615.614 0 0 643261.8789 0 0 423509.6892 997067.8203 1049972.132 993833.9343 931201.7053 0 1799448.045 904908.3278 8447992.544 1257080.99 1215509.021 830080.4004 849349.9764 597717.5514 0 0 0 0 0 0 0 0 0 0 0 0 0 1945034.01 0 0 1064832.151 16959.18175 3287176.117 3741677.983 0 221778.5877 549115.0018 1088402.295 0 690199.6149 1241055.479 0 13754.87613 0 0 791210.7798 1968344.034 964256.9636 101812.018 1454122.571 0 1066643.073 3570776.396 3733860.921 1499225.919 651797.9094 1020604.525 4590949.43 576132.1239 0 0 1355864.468 0 0 0 0 0 0 0 0 0 0 0 869937.9942 803547.0073 0 865062.4972 2411128.349 319395.579 5219418.256 1095492.901 0 244685.0668 5270050.94 3960171.736 419536.0194 439926.0442 277832.3722 0 212156.9172 0 0 535880.1982 579368.0926 0 0 0 558128.5002 1673361.99 252319.8359 0 501468.6652 921746.2237 1009391.786 295718.2381 226792.3168 0 294146.2548 0 0 0 0 0 0 176.0188_26.4 C06499;C18423 WIN56291;5-(3-(26-Dichloro-4-(45-dihydro-2-oxazolyl)phenoxy)propyl)-3-methylisoxazole;Thiodicarb M-2H;M-2H Multiple NA;NA 176.0188 26.4 4;4 176.027_22.6 3755132.155 3023091.808 2593605.808 2831059.524 336419.7853 1045783.102 562488.0967 676736.8148 0 399863.9862 3269606.605 394999.0824 0 523457.8277 0 1309897.514 6349337.319 400506.5128 898944.976 452066.6746 414615.0665 920928.9514 2334330.723 0 0 552642.26 0 256339.3434 460728.9315 0 0 0 385844.8456 0 357856.6773 0 0 319787.2872 0 0 0 652029.0672 566522.9143 0 0 0 3080860.149 2644916.86 3430858.745 1515179.203 1469490.835 1335243.685 0 0 0 0 0 0 0 5270880.877 0 0 429671.2677 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1210802.933 0 0 0 0 0 0 0 0 0 0 0 3703798.689 0 0 1815178.815 1245812.71 1470770.356 1441437.99 1378053.514 1279617.413 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3590022.027 378878.8039 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1304358.025 1225844.535 1341069.806 2549920.033 2259362.452 2677202.105 0 0 801347.0633 763875.4042 3013986.697 0 0 0 0 1114152.361 1217090.43 0 0 637678.025 451958.2961 547743.4233 674843.1406 0 642344.2972 0 0 377588.2405 6191350.462 451691.0531 0 533896.5684 815435.4848 598262.5662 584766.0093 0 618403.2554 691157.539 0 1704062.438 396715.5024 0 0 0 0 2438631.669 2489006.972 2933566.207 3949372.527 176.027_22.6 - - - - - 176.027 22.6 4 176.0378_22.1 1844593.402 262321.8494 1966044.652 0 0 0 0 0 297896.2948 0 0 2278537.585 2098355.79 0 84554.30764 4849042.202 133834.4696 0 0 0 555462.3972 848949.0125 816005.4014 154735.0746 0 0 2379353.404 0 0 248851.1703 0 0 0 0 0 227100.537 0 175562.1401 0 1101132.899 0 2233546.786 0 0 0 0 0 2359792.225 1901465.565 1639015.079 2950772.521 2757141.037 1470960.737 1498600.73 0 157107.3597 271933.7816 2934496.756 0 175428.6091 296667.5049 306762.3985 4572879.44 272130.6526 0 147691.5521 243609.2192 476406.8805 1644803.123 0 1635916.875 613294.3694 545053.254 0 1746896.361 0 322599.2713 233046.1857 1096716.845 541871.8773 196689.5793 2249931.172 449957.071 843699.052 0 571038.0312 311235.5926 326167.4437 217005.4956 199605.9022 173091.0175 193853.3209 580767.5162 0 1241710.775 1900092.701 471579.0627 910323.1571 1370839.415 1647242.304 2155331.157 1285900.169 0 0 552842.7417 161798.692 163075.5222 0 120897.2376 2109855.251 1520477.581 0 0 0 0 223994.1548 749288.393 171501.2174 199383.7482 0 3156441.676 346602.6569 293320.2986 1302136.467 351810.3845 1407097.438 755994.9136 642474.6353 268636.5633 1797397.131 604550.804 687583.8972 1747276.212 288233.7316 339376.9053 0 84793.1858 738308.2469 0 1953616.309 0 580224.6207 1430228.224 434395.5989 1126374.673 407521.8902 421950.6465 1314408.734 1467437.669 1668717.727 0 264131.345 291369.9164 0 450776.2962 0 0 0 260362.11 607441.5522 0 1332367.905 0 557507.4586 593662.6483 2531713.817 0 1274937.067 1956617.966 2777298.544 692750.4966 500558.6614 250970.127 225963.1757 1648164.609 1059663.561 1017938.273 253808.0535 791043.1368 0 435197.4392 130713.2953 778351.2145 0 397111.8102 0 0 813450.982 2923738.222 822177.788 311817.7352 176.0378_22.1 C03145;C03145;C03145 S-(E)-Prop-1-enyl-L-cysteine S-oxide;N-Formylmethionine;N-Formyl-L-methionine;Alliin M-H;M-H;M-H Multiple InChIKey=PYUSHNKNPOHWEZ-RXMQYKEDSA-N;InChIKey=PYUSHNKNPOHWEZ-RXMQYKEDSA-N;InChIKey=PYUSHNKNPOHWEZ-RXMQYKEDSA-N 176.0378 22.1 1;1;1 176.0555_20.8 0 0 0 0 307490.5494 246124.3478 238402.3101 100520.8295 329272.8906 80110.31812 176736.7909 623908.3586 3405982.663 91791.32633 391254.4972 305945.9386 808719.4306 167596.679 110267.4534 74353.15541 120884.0801 595651.8138 771222.9165 330883.8188 150695.6535 214285.3934 143876.3962 173942.3132 148035.5892 154717.6382 89089.59136 82447.43449 858385.5672 492814.6283 97577.20117 312565.9896 925121.6989 257185.1233 78564.43685 156638.0476 88200.53176 286362.743 160651.3932 101606.5544 310207.0216 267522.5056 0 0 0 0 503144.6793 0 106235.2795 0 0 279764.8677 161703.5932 113470.2231 0 1096709.957 0 0 142588.0412 523564.3719 0 0 94781.81116 303273.6837 232346.5338 297168.7611 75293.23448 0 0 144515.5418 398691.576 104244.1622 68240.05267 234591.2913 90703.32551 171096.1312 188591.1121 59700.76207 410980.7353 220434.5301 0 3104822.78 123198.6073 0 603840.8914 416118.3962 146486.4175 502071.4589 107958.2982 292695.1502 0 378606.0772 0 0 194623.3619 218281.9419 53356.59777 0 60423.2568 0 2455338.931 0 42764.7996 0 29657.51265 1093017.997 78596.36764 0 78025.72159 151211.6725 189308.5505 188319.1527 73522.80011 64230.14498 92763.04288 153680.4017 0 0 51933.55664 447066.0332 821725.2427 490920.8966 106321.6942 109597.399 985034.2527 1583574.346 73810.50579 290597.6278 758194.4084 0 716806.7851 28582.63709 49480.91041 690196.6903 0 129609.6223 22137.25554 100348.5252 0 82985.81514 0 0 2050829.215 577140.0017 537541.5787 0 0 0 0 0 168178.8091 112306.3085 83209.68417 880213.1907 977742.8957 755583.7561 618831.4541 367234.4124 0 58518.12523 98745.02783 129499.6728 1124096.636 0 0 82511.50698 409654.9854 332811.0326 270878.1498 763309.9699 303050.7794 110734.2082 228710.5309 489192.5081 309286.9076 256732.5512 724326.2073 58262.16698 0 269495.0139 0 0 41507.71703 606203.8802 270647.1264 1598808.155 168579.2696 176.0555_20.8 C06034;C17576 4-Hydroxy-4-methylglutamate;3-Keto-scyllo-inosamine M-H;M-H Multiple NA;NA 176.0555 20.8 3;3 176.8252_21.8 3555235.44 564883.8122 344649.7384 311040.9837 850325.1015 427284.887 448675.4026 2014732.72 306583.1474 825408.8376 0 1848884.995 1577502.918 358181.6567 237587.0886 0 0 0 1591680.904 1160005.513 0 0 1116984.589 258479.4502 0 0 0 0 135782.4705 149159.0178 0 0 2547232.165 0 0 2169973.092 553628.0448 846743.5578 0 939648.8 1286270.778 0 0 0 0 748436.7902 580905.672 235532.6003 797029.9406 426720.1233 369460.9688 378320.767 1401134.71 753934.3196 481281.2422 0 0 0 0 0 0 6428748.928 2687466.228 1033772.094 0 1051438.551 0 0 0 0 573884.6975 235512.9388 957037.4981 112120.5115 0 0 0 1072887.572 0 0 1842549.241 0 1050248.089 0 0 216645.6679 0 0 1564196.611 472587.246 0 380079.0277 158617.3714 0 399608.989 352753.0926 424116.9796 329489.6607 347941.6521 366567.1381 309656.1085 2313591.625 1460959.753 0 2276294.082 0 0 0 0 0 0 0 0 0 0 0 0 0 866885.6215 0 1096020.235 0 852088.2101 651650.7651 0 0 0 0 1340357.613 2244825.797 825338.659 350306.6155 567453.1107 483063.173 793343.2945 0 0 1751633.385 0 0 0 0 287502.7654 306822.6297 394268.3111 298955.5916 319638.3726 330450.8622 0 369053.3404 0 0 0 0 0 1504668.849 1929942.609 1484507.228 1150688.518 0 0 0 0 0 1535406.849 0 0 808723.8282 849942.5687 0 0 1257139.349 904824.6766 0 297191.1183 1518966.949 0 3264544.799 0 1028615.391 0 440485.3717 0 0 0 0 0 324340.3972 281895.1553 350275.5032 699090.5562 176.8252_21.8 - - - - - 176.8252 21.8 4 176.8584_18.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 417383.6248 0 0 261610.3129 0 623011.6392 0 0 0 0 921279.9658 0 526233.7251 0 0 351835.3475 43470.68152 738754.347 0 0 0 0 0 534891.9505 189156.6947 516981.7397 0 0 0 0 0 0 0 0 0 1256248.533 80725.75159 78522.57904 259774.326 121817.5241 104421.9601 112809.5411 110054.1966 111519.3012 296625.8341 570336.061 118552.2937 246097.2923 0 230920.0177 356666.9333 129332.6202 114131.6489 256847.3852 93545.21286 96840.88117 106997.7415 520617.2899 121874.3143 105414.9709 316939.1462 122693.8904 273637.6641 97736.44987 250776.1485 93336.64178 545033.7938 253622.1939 259600.687 781469.2421 930765.2838 221436.4681 182716.1958 105773.6887 315078.5532 558650.7688 104371.5026 88506.61752 114775.5432 505116.8423 76486.30422 80121.48785 0 0 0 0 149006.2105 157725.5859 170099.3159 256846.9032 0 48235.98513 62460.12335 44845.24504 42178.95024 0 0 0 39490.08347 282399.3756 23349.96291 169915.4448 42251.60896 531377.73 197363.3047 198392.7189 149848.7879 419215.9031 487170.7501 544059.724 0 235969.9616 166575.4505 0 0 126993.4203 470807.5459 422667.604 0 441760.5352 419354.6302 33493.67989 554846.9896 577986.237 35211.45716 389625.023 157809.1187 0 0 18167.46876 0 219712.2963 0 0 28606.18228 29855.59844 0 32809.82544 222307.5628 15242.50271 14686.24475 184104.3384 29909.9559 526397.0557 210686.3417 505514.1296 0 713802.2324 0 0 228803.0773 0 6591.211804 28067.43951 21985.84695 0 0 588731.1649 0 1018871.367 0 0 0 733948.9171 0 0 0 16199.79788 431158.5673 314213.3353 939307.1531 0 279611.7955 0 0 0 0 176.8584_18.9 - - - - - 176.8584 18.9 4 176.8834_207.8 369724.1889 207682.5979 0 0 386116.0954 382508.9116 611777.8961 910906.3175 1008016.213 1271375.961 1236796.075 1129106.206 930572.8813 1067554.439 1046610.287 987649.2666 945347.7496 959407.6741 784509.0306 753913.7334 703570.9489 604082.2841 613422.8636 569967.1719 474675.7881 461551.6164 554584.5417 517952.4454 600460.0614 322756.9178 632373.29 707490.1299 642377.2513 689033.3608 632865.2764 338684.4092 643164.525 663180.0864 363274.8947 712578.2858 734088.6645 757855.8308 859233.1885 886819.5152 709034.8382 725509.5778 0 0 0 0 200017.0597 0 309466.6363 138126.7164 441141.8183 521215.9614 722946.4843 704382.4874 1060073.56 1085094.616 1147697.387 1120684.522 1013095.434 755321.425 338836.5654 380865.445 509902.4446 570544.4676 613298.7491 783634.9016 323458.8322 518018.6888 449311.5339 403924.9676 589932.5525 748346.5583 808182.1861 674398.8172 619828.9385 840353.4638 822784.5845 852344.8087 884652.1239 642137.8963 754338.4956 682624.7564 662264.7509 745213.3727 625770.9431 795595.1859 791417.1464 488798.9514 731724.8298 573796.3911 0 0 0 0 0 176172.4837 120427.6941 140765.9047 268215.0234 452495.6338 717288.7776 780120.7807 678995.541 402484.776 651806.8126 731441.4347 751120.8161 645159.9401 904992.7668 772860.0036 952279.6458 452218.5653 607165.1458 977527.3117 240856.8874 942645.5795 743573.867 918032.4003 449779.1754 576222.5355 244327.7636 567699.1179 549103.0743 226833.265 791363.8231 652772.5941 461250.6014 381253.0196 747443.326 837157.6989 632640.7995 502008.56 930420.5272 787987.1502 550981.2026 912346.5596 661740.9044 640744.6562 0 0 0 0 0 36340.72431 56931.46956 0 153792.552 107215.4464 297200.3208 684232.5647 532254.6465 714656.5713 524040.9727 185888.667 923850.2538 823078.396 1058200.69 571874.7737 888097.1741 819684.748 682584.2214 1081683.403 947221.7466 801050.1034 803498.378 809460.0764 704295.4884 695859.8491 615233.1421 785648.4551 410114.689 744739.3119 681171.152 590412.9323 756029.1327 569827.1777 578096.937 564649.2504 622712.9513 583156.0391 571202.6984 762912.9148 643793.4941 0 155501.9715 0 0 176.8834_207.8 - - - - - 176.8834 207.8 4 176.8834_22.8 0 0 17950.5878 29258.10528 198102.8929 210740.6647 140700.7707 124479.1178 111613.1126 124443.056 154017.0742 111844.193 373033.3508 66739.86497 145988.0986 0 222180.0925 135993.7535 539184.415 136385.6886 226058.1623 138283.4422 180009.1093 164775.8351 157856.7096 213158.4677 112961.6351 242743.8739 116330.5688 169979.6514 201854.0345 380609.6556 88947.3064 143644.5545 183364.2826 206212.7704 207716.9281 192426.7142 123588.4856 209134.7272 143068.5142 238191.0685 206445.7488 162395.7546 201481.0793 186667.2611 42890.66149 52863.65419 55737.68676 142840.3461 75608.26824 119431.626 308078.9716 306520.3575 120287.4024 141895.4736 135305.4843 213082.9638 132456.9633 140428.7931 144582.5435 133444.9651 177739.3404 616015.4798 275651.9681 120665.3514 117495.6304 114784.7259 104788.6556 112926.4766 117564.5806 305112.1286 98327.20307 128300.0917 134619.3877 197205.9843 98893.27534 122304.2655 115181.9696 116223.0319 277326.9178 114737.6242 127639.5321 113010.749 110575.3614 136981.0015 107772.2396 104570.4553 98379.97973 150502.0422 97519.09588 152390.0847 178225.9639 175517.8968 89938.26731 91957.4003 71102.67342 115846.4971 91883.55423 131344.019 106108.8864 243442.6705 185568.1537 109679.0403 116503.4917 118385.4829 163622.0393 127806.9002 171440.2414 90773.84348 130922.6525 104749.7267 146321.0689 111142.0247 148973.6552 168940.0213 191524.2531 115540.7536 85735.64882 229030.5886 391470.7356 125374.7729 99287.80593 180895.368 120558.7227 179725.9918 197997.1163 101795.7792 111657.7773 130537.355 95817.09455 184202.5892 91922.65704 134823.8319 264827.8618 49634.99181 246572.9177 163341.9149 41833.98145 109589.7106 135318.3476 109262.7302 801741.6199 87727.53242 126916.6371 51114.256 94135.98252 79893.05575 180089.6069 269594.3937 134715.0502 255595.9489 121682.4944 261466.9117 124717.5281 395651.0868 129338.6077 101803.5174 182295.1924 179949.1533 196578.2488 89613.68349 65820.21681 89522.00275 133338.2957 121417.3302 104791.6303 253521.8651 235575.9009 109181.1929 158485.3652 109304.36 148408.2012 145582.7676 76455.4911 213242.5348 139774.7774 514313.4351 127942.0971 88679.28081 111894.2636 108800.8876 225462.0029 146561.3128 134248.9293 119476.9089 76551.80218 96667.54391 91735.6141 83932.25594 77253.45308 176.8834_22.8 - - - - - 176.8834 22.8 4 176.8885_27.3 1247858.137 3884239.002 3031188.423 2867883.55 553578.175 2420945.77 1952658.175 456533.9337 0 1309044 1657612.061 537188.7844 0 3031819.949 1217329.795 348420.6034 1791121.638 0 764068.8733 369205.6437 3319810.649 286082.1706 46142.45728 2625932.905 187707.8152 0 1268675.626 1423497.005 1167992.578 0 2199064.27 944339.3441 3070831.94 700615.5738 426591.5342 0 1949496.219 1670159.758 0 916696.6759 767180.1472 0 2253413.52 546441.4828 2486008.557 935145.6726 2438080.259 3225569.259 4020232.345 4636095.064 5510661.048 5148662.386 1358229.57 1090291.139 732277.3359 1002337.469 1669174.037 978653.6036 294230.7886 661996.0422 933504.5298 612609.5264 279178.8486 706273.4675 1233476.83 433658.6326 450396.6069 724740.3056 355090.0884 316089.306 659767.973 1552954.542 300308.639 346182.5178 347413.7449 723415.5755 304187.4438 953930.8515 824444.288 646687.5966 1047506.31 499287.9962 756028.0336 474355.6468 376591.0668 511603.719 389889.5121 1088228.426 508341.1554 302427.8307 434407.284 680764.098 1228910.872 282427.9202 4967155.535 5059434.816 4364670.352 4646609.047 3946791.585 4336529.946 787150.0101 333479.8554 244815.1417 2675536.016 0 764320.5525 0 502495.3663 605431.7789 372748.3992 169826.562 247358.4227 997670.7659 434033.8304 2637806.948 1695693.89 403729.8635 987482.3571 200806.249 313335.15 219774.3981 498722.7438 1278191.289 835355.4054 260495.6868 236643.585 105649.1484 712503.3781 1380228.223 142979.0402 87628.64247 297589.5565 377232.8204 899997.0433 729793.7793 1747930.502 278925.3215 2125625.333 128258.9347 2241975.732 274620.7606 2807973.244 3944113.231 3468029.857 4669951.426 4569233.88 3467789.652 3824172.859 209296.6708 640605.7217 352784.0958 267420.332 1786483.763 240338.6086 640060.9712 359650.0145 883527.9739 685814.4871 423003.1331 18036.94863 1105415.638 823332.8612 2029699.569 2341209.185 149905.6083 296490.2658 1181341.112 170292.6834 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325478.2366 265168.2004 366209.898 380309.0417 319094.8626 350455.4848 424290.6132 336952.5269 294234.5419 245501.288 499927.2909 372034.1373 436666.1593 309317.2237 385389.8532 223862.9688 329175.6469 491248.1928 390385.0141 214281.1713 543447.8892 452379.1908 0 0 292938.2348 289910.5021 199394.3587 149318.9143 359767.1789 333365.4984 72351.01153 383256.012 429423.5764 199090.009 387423.6935 299212.4468 372817.1545 323512.5047 391672.9842 158810.6565 404059.2304 346401.6229 316641.614 389343.0058 444063.0585 416508.3681 358298.2143 443941.3935 325388.0176 379001.8547 304527.523 275674.1991 1016918.056 622160.411 335264.2212 470964.127 75013.4162 797105.3297 470327.3511 374238.5761 327983.4129 377958.1561 530716.2444 356671.2724 422909.0705 430622.6318 426069.7401 429978.7431 275619.9177 439567.0686 45356.72888 122444.7992 256777.9391 272326.5053 70453.34814 118404.0507 388915.9808 389579.0489 220866.6357 294250.4897 297803.2569 289672.0389 494751.3204 381220.3329 361686.5882 387089.09 425529.3411 471771.0029 452837.732 505716.5502 469641.9327 379892.9016 452707.7948 453286.6844 236368.4428 269309.4591 284301.4463 249433.3883 166308.1313 386394.0772 379717.6375 245461.8866 652391.4459 411721.0341 562085.9729 479228.3607 414919.8197 581365.4552 347596.8226 384192.4839 479003.4528 266453.4314 322677.3763 371455.619 401455.134 80926.88877 0 456149.6191 494505.6916 176.9772_85.6 C02595 Thien-2-ylacetate;2-Thiopheneacetic acid;2-Thienylacetic acid M+Cl Unique InChIKey=YTPLMLYBLZKORZ-UHFFFAOYSA-N 176.9772 85.6 4 176.9828_112.3 16634836.02 8998755.105 7613609.781 7849708.478 9187816.642 8915119.853 9106754.156 8877308.769 7576919.542 8005855.339 9082578.726 8193047.443 8405259.381 7276471.954 7135444.471 6475448.682 5499349.358 8478705.505 5109457.615 6861023.807 7470868.208 6690477.207 6706346.397 8946331.041 8160937.215 9054971.041 8011775.961 5048638.428 8000108.41 7932227.369 8839396.16 5777631.616 8802826.2 8354055.24 9204713.308 8419275.855 5692916.701 9219569.293 8126913.11 15205202.25 15571897.93 14639131.96 14528765.64 11373166.11 8192523.105 15906430.78 9369331.131 12415915.95 11907756.52 8406401.108 7960179.659 8160731.742 7644450.835 10968760.73 7836101.448 11501039.37 11931751.28 12144171.99 12122936.74 12140552.25 9162144.948 9033816.511 8274934.272 7753840.531 7092011.404 7337562.146 6688943.56 11804133.65 8823533.213 5315521.759 9174408.366 4930518.7 12346265.87 12223016.78 8298243.109 8385334.295 7901064.433 11439028.91 8976013.932 6298579.692 8658315.202 7960482.291 8148010.019 9197574.916 11778371.38 11391971.92 11899845.78 11648489 9144559.641 8550247.495 8893470.31 11879220.46 11754744.04 9215095.774 6390536.642 6410310.733 9420558.143 4552736.02 6539396.767 8733248.151 6663689.424 5715359.141 5224449.257 7172887.538 11226265.87 8834891.469 9202816.873 9226590.402 8606125.788 8308844.276 5528479.288 8910239.496 9382934.173 11073435.26 11781097.63 5680189.608 12402436.19 11791266.02 11849272.78 12011663.68 12871494.79 12953020.14 8942965.488 12120706.49 8651761.256 8571513.672 9685976.445 11788469.58 8806608.186 11271271.16 6337003.817 12080800.6 2950834.943 12673760.76 9654540.44 9225529.1 8946937.315 12689957.05 9259260.002 9094595.769 12444427.78 12276357.97 9708144.249 7853450.33 7149335.936 7293714.016 6512818.142 6376396.276 11679768.02 11621386.81 11202970.5 12019184.58 12224460.96 12949077.61 12457387.24 12027750.25 12139790.41 11232772.45 12702422.41 12761249.43 0 12227838.21 12759459.3 12740095.68 12932724.53 12498553.9 12992911.41 13844667.75 14781592.82 6267801.722 5753766.008 6543345.514 8161433.864 7224709.069 7113169.825 6971215.236 7698686.494 8500031.953 9854788.74 8252789.641 8730099.504 8882422.233 8406201.083 8563126.032 8725077.072 9316015.352 9909318.986 5683320.724 5431960.877 5560293.535 8111065.963 176.9828_112.3 - - - - - 176.9828 112.3 4 176.9828_227.1 1647676.621 0 0 0 126230.3401 293456.3613 284295.9665 199066.94 294282.8343 331885.873 410999.3384 143642.731 162486.6989 445203.098 375531.0368 266610.6315 360430.3933 343824.9492 268861.253 360345.4963 270529.4806 456864.1363 587355.1914 456140.8132 423929.588 351805.6991 440487.9143 161070.4034 239384.1383 267766.5052 174867.8766 389727.1018 355869.2978 452278.8451 222343.5966 445300.3052 0 367776.9621 182087.0997 180686.9346 0 0 829603.9122 163128.3086 0 0 0 0 0 0 0 0 0 462912.6375 329957.5138 132410.7342 46642.0819 457709.6686 187337.0194 197366.6847 499016.624 313608.2465 1463453.431 366178.182 242468.5817 479303.0015 316869.3437 474630.7792 0 428900.6599 311692.8089 229056.5942 0 310017.9625 564758.9882 144148.0819 344715.5738 380927.1553 204473.3199 154684.3314 223806.5396 577179.698 125649.3941 471409.1266 630553.8075 179400.3956 329245.0329 374317.1916 231954.8424 313102.9014 285475.5784 252398.2932 244651.0448 312085.6027 0 0 0 0 0 0 209356.8679 82234.53435 87471.40124 414547.7309 938358.0041 435497.9387 275872.2842 631219.6387 253905.1745 0 341527.8141 200202.5583 155009.1999 390041.2436 204839.8613 294757.9974 295581.9867 440805.5037 479670.0107 270130.9397 251508.8372 346525.4583 411989.1716 168092.4614 165961.6531 207527.4857 473545.307 129044.0845 217149.5538 510199.2649 212397.9829 554938.5659 291565.0733 169293.2332 333347.6587 214074.7339 563928.4614 970708.0088 0 231424.8184 268758.355 256787.9038 0 0 0 0 0 0 154242.3164 222931.1737 383006.1272 501701.6265 1032664.517 410275.9463 141822.3947 406697.7545 549712.8713 251012.3932 0 814168.3032 480481.5308 0 458588.9306 274959.978 420206.587 385283.5425 133839.8195 296764.3947 0 201426.9469 133113.0807 0 0 419311.2291 181448.8857 500814.7207 164285.9335 105273.3091 135923.2593 904526.2029 0 246617.3071 108532.1528 226169.4506 192895.8312 493553.2495 0 0 0 105121.735 105972.4377 176.9828_227.1 - - - - - 176.9828 227.1 4 176.9927_77.1 255039.9859 720122.4877 201454.2331 236531.9993 289292.5629 212966.8988 278752.975 307416.8583 241932.5807 437621.8846 435295.4099 402423.4471 209256.6787 317365.1329 323620.7703 181445.6836 183294.0495 202480.782 265305.956 356327.7433 369028.3346 226478.9502 112030.5574 211214.1546 179433.5322 147689.5207 252914.63 449834.251 145458.6678 178435.6458 215896.2482 233322.5288 337755.206 232351.378 256897.7455 436848.7213 388725.692 224751.0147 144580.4892 241684.4941 244587.1079 241790.232 138077.0061 130921.9944 474740.2237 214071.2457 588221.0786 87345.45402 3149650.219 1912455.476 171124.3205 793633.3503 314912.3603 309286.7757 240396.3572 278084.8837 300567.9516 327883.2937 277592.6049 500422.9266 217322.6132 276100.8775 323565.1968 278766.6578 291583.4255 224376.8575 349748.5312 212344.0569 185506.3947 176939.1084 146512.7162 167445.0766 271587.7379 291096.4023 128994.4815 347125.964 278692.2028 216647.2627 284783.2041 278279.9266 204288.6121 282346.0444 195338.5397 247309.575 179417.1453 274536.447 357475.7901 249294.1652 217066.8384 115829.9652 321337.679 186706.1418 374341.4488 230620.2725 281983.9888 604722.6733 1612100.002 1719223.797 250576.2558 372792.6124 263343.3205 414562.805 298227.8822 0 249616.7238 299255.1822 165674.8649 329961.7491 410281.1049 733214.2211 1522375.199 99417.35178 336251.5872 134606.3557 320079.6981 306371.3268 376049.5795 175422.6636 149151.3014 73540.78905 360718.1152 274867.7167 407990.3439 266281.4704 232427.2891 212690.9103 278432.9766 350682.8163 367434.8398 258729.7116 414287.1128 236922.3042 308112.2435 254180.7902 432769.2718 241845.4893 459856.4159 385849.7443 248059.0885 239534.1926 0 326422.4157 0 383070.7463 1946800.781 0 197023.2207 447162.1085 173552.8006 190305.0061 275637.2591 405211.8882 188493.575 173230.0148 194292.1013 321240.485 388929.4177 141451.9427 0 84418.70883 426316.6779 217170.9568 554380.9961 190212.6919 301498.4291 399125.4294 261619.941 305710.344 456410.1724 167656.6222 260473.863 251030.1809 1143655.962 0 446281.9834 411309.9648 369221.9012 205886.6421 106010.8171 369228.809 423296.684 281412.8639 279051.0013 371514.057 445064.6289 371980.0241 386037.5334 697513.2562 0 2059272.381 452710.0677 176.9927_77.1 C03894 Propane-12-diol 1-phosphate M+Na-2H Unique NA 176.9927 77.1 4 177.0031_21.1 1615970.915 0 1002384.919 964477.4907 0 0 0 0 0 0 662163.2775 1499987.658 317945.6089 0 72080.97542 407645.8795 0 0 0 123908.3447 462283.2013 896165.2322 0 209419.5126 0 0 0 0 455591.2991 0 96293.30324 0 492087.5363 0 0 20403.86805 101113.2848 183653.1896 0 85054.5979 67900.15935 99081.98711 0 0 0 0 1341728.744 0 0 0 0 0 0 0 55267.69139 0 1516224.462 925992.8414 0 1377188.802 565398.2815 1168283.573 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 572417.4372 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 839980.139 0 472106.8271 481871.546 1431580.064 188151.0411 105614.729 0 151921.7957 0 805840.2787 487783.3247 66615.92828 138589.2379 0 150262.608 0 0 345275.4488 522798.3442 43144.96522 1147217.499 56921.46646 280700.5175 464939.0754 114582.6917 540963.3687 574282.0355 58884.08333 0 93115.58335 89778.88013 180279.7002 103480.0332 0 0 0 0 0 431378.5816 177.0031_21.1 - - - - - 177.0031 21.1 4 177.0104_30.2 1829205.843 2809196.992 172329.7862 2354167.858 1977097.284 1285092.561 884136.8006 6928214.674 10592862.16 1980409.855 5165418.131 9893152.287 13117548.82 920470.7284 7411876.689 9266725.24 8563825.321 5832060.627 3141156.835 7850308.234 6500978.042 2813798.273 8490109.262 11110499.64 0 1196079.787 12423642.76 13554309.86 10355016.88 13259046.98 7231009.911 6382624.203 8871501.039 11109023.48 5305094.83 9582401.427 10452375.86 6689403.261 4371092.313 14070541.54 4198876.735 11768152.38 4505205.558 1932183.092 742376.0046 758561.3177 0 3845129.433 453989.1748 0 6202844.354 0 0 0 1588210.457 3068553.473 3095827.166 4065170.113 3211733.633 10957246.34 8766837.388 1433801.985 5068138.552 2185183.128 2764285.29 1284111.773 5926210.953 10807654.53 9202165.339 13162026.56 5415915.792 2060154.234 2162026.818 0 2108259.449 8877766.927 13933450.78 13325462.67 1852460.783 10304222.08 5386329.762 3814413.444 3665790.835 16266708.12 6872778.763 15912491.52 5622713.951 1108144.379 3978011.017 4660479.524 9726888.811 2292962.474 3001016.109 5222401.826 0 0 1695552.199 2054218.891 0 0 0 0 3946922.549 8892215.247 18280304.85 2409161.138 6578166.768 3076785.335 1531331.154 6300799.353 4990343.015 2891723.815 4494333.853 5836581.177 9082115.445 4169103.711 4388098.548 5558017.312 5280523.291 5492629.063 0 0 7125359.521 9019373.018 8543876.538 7408541.456 5218743.782 7907305.127 13242672.19 11233011.58 5510302.341 11754787.47 15836119.67 4185388.13 19093479.21 4158897.308 4375283.629 6253893.081 1358075.221 2162909.373 1303340.465 0 1236376.238 1254221.654 0 1776320.31 993798.6984 0 0 761420.4066 7512203.093 1312679.118 6804076.61 3686645.384 9294874.703 3050401.171 1873542.052 16517141.41 9186823.661 9890533.339 2280774.108 9191950.995 3974063.17 8036671.84 4951125.248 9712513.854 903044.8967 2642195.668 2115329.595 5016689.386 6692299.935 11311562.41 5863465.175 6354017.71 7784976.022 8703705.457 6246285.237 7795225.85 16022166.62 1556767.61 17504832.77 6512057.732 6627216.068 9252358.765 11609937.73 3245932.223 1089054.795 0 0 2918085.12 4273310.318 177.0104_30.2 C13711;C14715 Thio-THIP;4567-Tetrahydroisothiazolo54-cpyridin-3-ol;4-Chloro-35-dimethylphenol;Chloroxylenol M+Na-2H;M+Na-2H Multiple NA;NA 177.0104 30.2 4;4 177.0218_25.3 3774845.402 2307422.897 1606397.033 3128285.321 1641239.535 1838737.065 286003.4764 553275.5862 5486404.288 197714.2904 475760.0171 1161415.807 3763735.028 890338.1137 366083.7968 1467640.044 1191850.613 342237.1665 990107.145 209452.2206 215021.558 630271.8697 1961628.064 837890.2748 1264562.531 1529964.434 4115070.378 1055439.496 744535.7181 2492305.164 772359.0369 1848824.706 477075.8866 608902.2314 165510.2788 2682414.818 6709530.991 974260.6276 572180.4356 2018632.373 390520.0757 680064.342 994604.4173 1772294.481 879313.9415 1369701.754 3385498.35 3133445.721 784126.3068 1234255.851 1015083.76 1270333.305 2642988.152 1747257.342 2765812.041 0 0 3362.036115 0 3367278.031 1062326.015 1914800.401 0 795291.5531 0 1939011.245 2518103.756 31716.03936 6910043.334 3794651.093 1241696.823 2965534.474 2047374.818 2139144.442 3311677.374 0 1390688.431 2076769.73 2727267.077 2865974.122 2640293.74 713091.5201 2408892.329 3878449.053 0 3812710.922 3533001.066 2590363.341 1797130.076 3378493.603 0 0 0 0 493258.9891 760743.4951 123823.0916 2953148.708 1254804.299 2380712.121 2071671.649 1918747.845 404163.0773 1087997.449 3661696.608 251325.172 1404850.515 772737.316 1227081.473 9139748.639 974496.7511 428548.6018 623645.8417 918913.9804 1521739.099 823857.8379 370208.5012 597972.7997 824074.1739 1169075.739 1900618.25 1473861.708 999278.3614 623316.5655 2382895.206 641410.5293 1602063.712 1485713.105 1041994.865 3178336.381 881589.9706 400963.5311 4543559.572 2711236.988 5022351.61 332568.2591 919430.3236 353376.6037 1918709.986 954856.621 595193.8361 455460.4858 2107728.82 453727.2524 1551024.316 1494621.932 2700687.053 1175677.252 2536917.089 2270360.194 158486.8566 2901162.099 2834223.222 3214941.398 140916.6768 3059587.13 160073.9141 294213.1125 477649.6258 3577298.055 233718.3717 1755226.267 211625.2534 168167.5129 2998263.826 5303768.682 2846344.023 1998178.967 2334969.285 0 0 72571.6072 764277.2796 309048.421 208580.3278 5311274.798 115032.6196 208595.2174 826170.3301 2217738.992 1859192.762 618172.0884 1844637.291 3333328.263 632163.9442 1086724.96 589465.7928 4103650.21 3036315.543 1407776.52 215404.8062 177.0218_25.3 C13703 IAA-94;Indanyloxyacetic acid M-2H Unique NA 177.0218 25.3 4 177.0396_156.8 1572027.842 862154.6552 777531.6362 760101.5973 953334.73 320610.3041 344901.0045 624423.6361 1407696.962 618803.8956 1090839.434 812026.1738 661853.03 989520.6489 319150.0591 859724.8509 513928.357 752894.2314 988716.4606 523758.3537 699120.8838 261438.7748 589513.7555 369612.475 634078.6843 1119851.508 560322.5827 990996.8564 315695.1462 90991.08337 299234.9858 329545.4457 840592.257 970127.2285 754365.0116 447695.9971 434960.5151 766105.0752 609552.6974 878348.2426 534657.196 535257.3842 516746.3681 957767.1834 1097481.091 576503.5597 659895.395 749336.201 667956.752 826193.9919 749653.7258 1197274.087 302062.156 270696.4205 344443.3972 657854.2116 393061.9504 880943.3583 201921.6275 985489.7536 1057095.572 527844.2428 1303051.229 2222795.916 1058778.03 786368.4442 713719.9992 790978.923 913535.0887 1057508.989 842332.345 303096.9561 514644.2523 725397.4191 499464.9482 694445.1005 712432.7884 394344.4093 637670.8579 786727.3538 781468.0983 558136.6038 523733.8335 500071.5165 584317.7169 403856.6316 452586.1561 889001.7731 910357.1735 616165.9119 701307.1501 637614.1144 720628.7294 617831.8786 503773.2609 653723.1174 492611.8434 1090058 574763.2776 971474.8116 494378.8589 0 640806.793 520001.262 900995.2019 440991.8975 614512.2049 487709.7845 983311.4879 1414925.916 889258.351 618242.9753 1038564.857 335914.1886 1230438.723 901193.8299 455454.3097 530562.3004 1015298.171 1021272.763 740012.3944 847186.2326 459795.8972 963353.3591 578296.852 891636.5688 791076.7783 276287.3203 615493.276 492671.1897 930905.5976 423549.4512 1212468.511 965067.9834 879383.4078 778595.7371 1063475.595 813068.2363 392092.7842 1100307.697 696734.8023 718127.3078 1119939.348 461799.5652 698494.4298 919417.8021 878748.8901 466956.9013 1041775.196 1013856.606 574759.9554 813432.8371 923365.7584 990281.6187 673599.5712 819291.0829 178750.9051 841154.8073 926954.5403 643841.7855 733647.9796 649978.1138 894431.4819 589552.3871 961011.3105 539430.5229 695963.9181 267520.1219 860871.076 0 461804.0444 1254792.286 1706010.332 964780.7905 1036510.884 650229.1656 628804.5968 879369.1139 470644.919 923907.4823 0 243853.6752 483165.2949 1080604.172 349791.6143 775394.7851 597592.7101 798519.6931 445340.8962 906161.3038 1165388.96 177.0396_156.8 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 177.0396 156.8 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 177.0548_40.3 874297.7178 1179132.311 648830.82 625269.4438 74201.73228 463709.6897 28767.92849 56225.51248 110924.1927 0 245013.1903 181783.2868 0 210616.542 338666.9329 63385.93265 231570.0419 0 0 129906.9662 100188.5737 51781.78522 38191.1617 159968.4175 77355.12348 0 0 223098.6678 199672.7397 173876.3274 0 27505.65566 903934.6411 20747.71382 34392.88883 0 400016.7429 42038.97477 126528.6396 99878.73269 163836.8484 70114.66582 113878.2776 220865.9225 0 0 655201.4605 777690.0334 875765.3105 530011.2567 792434.4686 691795.2755 126502.847 76069.25225 250637.358 177989.6863 64507.63698 134923.8465 155994.755 147928.4953 144181.7771 33050.85276 23803.89715 725528.1299 77612.29969 35549.60894 396341.2542 146441.5619 151441.9065 37281.88636 141445.8197 3895.983067 68547.13939 27363.68653 17736.14677 129355.635 118045.7363 166143.4295 67854.29923 80694.3232 88265.64648 39163.91921 439366.0262 4155.665365 106642.3732 34505.56928 19899.28084 18118.50107 81610.02636 83048.28039 288654.7048 48958.56196 143343.7839 75197.27202 666582.5495 700286.0193 1294516.296 734800.5629 672575.2689 881960.0016 135352.0061 79937.80046 146545.6949 0 58126.14315 856403.383 0 0 0 154011.1026 98483.16816 218314.3471 133097.6496 240923.8748 0 0 0 351360.5537 185515.9874 175169.7041 0 0 0 94040.92329 521272.0601 0 0 62452.38469 138486.1177 0 0 0 183826.7364 48621.45266 0 0 236983.5528 227815.4994 940025.8562 301730.8449 0 35378.87734 1152356.922 926707.4617 704468.3478 451072.6403 618164.9632 543447.8802 44695.36388 66019.06498 260835.2638 94535.66289 105510.6126 63901.23678 130035.8466 55870.37327 132790.7146 22851.27636 73783.80866 82900.68973 50957.49175 521033.825 250864.8044 1098722.746 18925.24988 244023.0239 324871.56 98386.52244 192342.0025 160738.6457 141253.0651 93550.39793 19432.91575 422053.8695 52820.90881 30063.25401 193233.0197 318241.4032 57156.59505 96591.47838 33520.06539 36536.86114 66097.70115 100645.8668 70464.32147 18230.534 37223.19302 535701.9283 661921.9449 572026.0572 412717.5588 177.0548_40.3 C00954;C01386;C02298;C03230;C05634;C06331;C06344;C06525;C11504 Indole-3-acetate;Indole-3-acetic acid;(Indol-3-yl)acetate;Indoleacetate;Indoleacetic acid;IAA;NH2Mec;7-Amino-4-methylcoumarin;N-Acetylindoxyl;Acetylindoxyl;(Indol-3-yl)glycolaldehyde;3-Indoleglycolaldehyde;5-Hydroxyindoleacetaldehyde;2-Methylquinoline-34-diol;3-Methyl-quinolin-28-diol;Gentianine;3-Hydroxy-2-methyl-1H-quinolin-4-one M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2];M_[+2] Multiple InChIKey=SEOVTRFCIGRIMH-UHFFFAOYSA-N;NA;NA;NA;InChIKey=OBFAPCIUSYHFIE-UHFFFAOYSA-N;NA;NA;NA;NA 177.0548 40.3 2;2;2;2;2;2;2;2;2 177.0912_180.4 901688.7415 480767.8754 530866.381 350053.8124 439413.0163 327901.0363 457470.6596 486678.4654 318243.6212 335732.3523 999200.5328 185253.0463 384360.5447 153071.5378 675423.3046 1484673.957 536396.7374 427223.9705 404085.8084 603483.2277 505160.6357 293840.5067 595010.8069 447388.4299 642233.4006 797063.8211 780105.4613 736023.9651 448733.3407 598722.5423 337100.848 421616.8196 620579.0699 590228.8376 575119.2988 668640.0757 421998.4912 407672.7168 385490.6035 507301.9662 755804.1642 941704.4421 901149.7417 1336106.174 582567.7926 732520.7541 519805.9559 477367.92 356793.0354 772878.8833 195542.954 109898.6537 598102.2063 788476.1571 1472101.204 1105909.692 1103713.799 708964.1499 443932.8003 789759.4182 375882.4121 839594.7097 730359.8906 534620.1832 613827.7318 68430.95368 422535.9444 192531.082 342041.4173 385078.9932 343835.0833 708748.1665 630665.8878 626403.4682 455774.7136 621028.7898 776973.6463 1021877.461 1073582.44 0 629938.0126 1055396.339 507695.4903 370996.5773 874537.9262 496216.0277 424281.6555 377026.2692 457597.0039 336043.3237 578441.0243 213412.7004 453638.2993 866071.8225 248642.16 278779.0951 633296.7219 289971.0296 686189.3336 480595.1985 591970.211 398404.1165 592029.0425 599572.1525 340071.8363 267987.0843 449539.582 369171.2185 437375.912 1097581.224 1108426.647 1000448.359 1288305.442 594092.3712 939136.6346 584919.9467 446558.5528 838022.0766 303031.7914 670899.1411 312242.4388 429314.9442 386539.1835 289523.9809 325631.7056 647489.1493 517493.4491 765800.6383 503946.3589 1442736.633 355837.6126 387783.8037 408758.1024 344078.3649 573594.0086 592677.5978 341183.6454 355016.4381 273126.559 433767.1123 689290.1395 932088.6601 641352.0056 707815.3581 995261.3256 409908.0286 821865.0809 380974.6606 406671.2844 487672.4503 646263.3195 331166.5541 712125.9919 289495.5292 739962.0598 355898.4583 1013132.917 1130792.06 887306.545 752687.7263 308550.1129 280710.6192 343691.1231 698955.65 318900.2943 412467.4819 352597.3082 409754.2078 504030.5467 1045792.583 967937.0337 797069.9698 571155.6453 627476.6372 494416.5808 353204.0264 396371.4631 487024.2793 347474.9756 326834.2228 680738.8581 508704.4353 1136715.014 956865.7108 1457697.391 753376.3223 590939.9353 480684.0566 479434.3062 591562.4125 245081.4252 177.0912_180.4 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 177.0912 180.4 3;3;3;3;3;3;3;3 177.8439_33.5 2013764.896 0 0 0 489999.9654 1723723.163 716624.5405 791769.1234 809881.5121 988993.9064 3473206.354 1163440.778 1216001.836 974774.9119 1496497.991 797747.2884 1478720.419 840249.7046 1183379.462 963630.7659 827204.3363 1239556.589 892648.4204 737773.1358 1203511.59 1021904.209 741735.8025 1250806.764 949948.2795 1364072.399 245881.7413 695009.8876 903287.1603 1486497.312 1230663.09 729988.7035 1128465.496 2035470.145 845281.1463 1157203.194 762977.7036 1228369.324 1167933.591 1001947.147 1187924.818 999204.9949 0 0 0 0 0 0 880355.2509 960136.7886 2329175.54 1348591.391 1293161.672 558934.9411 1342449.293 1638341.573 784031.2355 2456598.156 1594859.113 1469754.422 915242.1847 1243097.256 769653.3554 2320116.583 1483888.512 1308859.125 728733.3774 788872.1603 622502.5048 584652.5217 1286661.363 1459222.373 376230.183 981141.4727 1188731.244 1140089.322 1115160.227 519036.5059 715331.8086 1432377.454 1455271.896 1338540.023 426132.455 2375449.323 433836.3829 759733.082 867100.8762 1809757.612 1228601.314 1017853.384 1088936.667 0 0 622748.8423 0 0 840814.9592 563173.3625 1921903.697 1096381.421 766671.564 206541.2389 1205444.83 982298.3993 577994.1051 638424.3255 894385.2526 1954462.027 1616728.491 2348252.874 1198401.029 551524.845 666652.1785 1047521.139 998081.7318 1023145.611 791050.2357 1064408.111 1271212.514 987311.725 825998.5384 1046212.017 934945.6513 1446509.579 849851.1253 1722510.058 776284.4983 2013859.722 2113190.365 381103.9856 1490752.179 1322251.392 789760.7581 990214.8179 1330090.018 407499.7744 2025805.66 806369.5606 294744.1448 438428.9693 0 0 0 0 798338.2884 905645.4628 1602929.38 1066118.052 1697514.086 858095.1709 1040418.039 1242440.663 1157225.334 1847894.429 1794389.216 606876.3914 1454170.401 1962931.757 1930369.4 917650.5566 0 1831393.206 1025715.176 1699955.862 943291.4951 1246817.267 2229917.44 1171274.705 1258977.605 2083730.523 1263602.646 977803.7927 2070679.477 1527776.76 0 802477.2179 0 998266.7188 1526015.494 1123348.21 591044.6883 1094977.904 1366983.15 0 0 0 0 177.8439_33.5 - - - - - 177.8439 33.5 4 177.8591_18.8 124174.8434 0 1358234.284 0 1019936.068 579121.3513 74138.36145 41399.87105 44739.66094 38827.80247 6805.332062 0 929061.0294 129717.283 254384.1905 453525.1198 455634.3315 36199.9889 26619.35838 28238.85176 18234.50147 34277.79728 30424.17134 36392.93014 414730.2094 710241.6814 256515.2092 15768.43505 26505.55771 61185.59162 38209.69728 77466.0203 9332.053669 19814.13573 58673.31172 22353.85487 438041.4402 224677.015 32328.16641 24568.63554 40270.24048 396507.0819 13001.98105 20342.70232 0 739259.9873 291479.1671 738911.3644 0 489411.9948 1160698.676 1395061.972 168953.8049 185029.8245 144255.6775 160012.5881 164085.8527 181446.72 187526.052 87517.67574 200437.9026 151797.0776 267447.3956 389409.7876 234675.0852 236035.0834 195764.5564 127848.211 105143.8128 118413.4691 196536.2502 85479.64138 193365.9122 191806.2607 109527.213 112749.7076 102474.2906 123875.3339 109136.3187 103752.9693 155965.1214 123753.0742 97001.20933 93882.46715 160097.2726 505332.6661 113410.9191 140185.217 139282.8512 90348.1544 104800.5885 63067.9933 54888.93631 76362.88669 1184396.854 632423.7934 38284.62059 371399.3223 498527.7366 738684.0276 135317.1478 129867.146 93464.02904 110430.4116 96970.465 140539.5393 123947.6644 139770.0766 138133.4887 589480.5098 556069.2842 114493.2283 89307.31643 94816.50764 110483.144 112638.9847 109856.2741 103996.7891 116774.712 108283.4494 136411.3452 130559.9314 123281.2452 104150.4125 221746.0993 84044.5685 124051.2459 107667.3412 732295.6042 307837.402 109948.0177 96711.64574 608062.6294 118497.3936 367447.0823 116363.6144 110488.7939 120955.9075 109914.9255 122278.5223 98299.53686 92618.69629 1398712.685 936833.3072 689618.9452 72468.46657 1092195.491 1782050.533 88089.46215 56549.63416 32552.11903 84237.91613 73155.82577 60423.01903 30540.68499 27979.89073 60222.704 28031.47562 39986.3672 33836.46975 44144.78682 36634.85571 271314.0841 28627.14927 38603.3651 737916.7032 31491.80487 78721.72206 62393.41109 153961.8561 854786.5937 37265.54684 53550.93317 346785.7854 674965.8212 395437.4875 392571.3258 43957.6504 43258.80698 486752.1499 343198.5648 60221.95094 20564.8457 392279.5134 28773.99676 428577.2 22601.13085 724064.4668 626657.5163 635108.7774 408733.2096 177.8591_18.8 - - - - - 177.8591 18.8 4 177.8944_156.1 1011416.433 537893.762 504863.2082 501602.0528 650153.212 722504.2732 820214.6025 786560.9351 692011.8881 736341.1807 742879.7972 658751.8887 715834.6281 551584.2087 655514.0273 494481.9606 333382.9238 613983.7961 470888.9574 615221.5792 394135.3365 285229.6355 470101.6214 345701.6471 332825.9069 339299.3003 500497.0452 265048.6161 471746.4666 345367.0875 560046.0334 450817.7109 513647.3631 573327.9621 434072.5516 320221.8325 454384.8907 283775.8008 419683.8683 387183.8345 479838.2084 281652.5557 419639.6097 376493.6507 309503.1137 204487.7963 410691.2323 397025.2443 390170.9945 460289.5965 418135.9975 477878.6848 596263.7601 676989.2296 470184.9631 248254.897 540960.2951 613924.7132 689657.3222 631154.1286 557303.6103 584484.2096 637656.4991 530356.0484 537993.9527 499745.474 628116.6191 674310.6953 643450.6871 545588.5987 612335.3147 686148.854 658204.9526 407975.1497 526902.6998 560365.5399 333782.7503 383634.2572 128043.8971 39941.81825 386155.1075 397907.0982 185373.1825 554995.2147 580359.6576 569005.7143 741308.2404 678076.621 439440.427 459205.3448 518232.1747 486021.736 519147.579 392134.5394 341423.7943 345034.6525 440184.8907 259521.3941 229600.9981 447781.1496 416103.2167 524697.7516 505996.1067 649930.0222 494690.7189 545989.7634 704808.7685 718016.6699 619154.4383 187247.5399 344994.0669 306285.9867 111499.1357 313946.3459 369706.4807 165102.7857 407378.0648 495019.7985 611001.5076 800037.4998 548385.1977 661534.4464 599516.9076 524435.0469 556762.4055 460388.1837 585263.078 624631.4135 339862.5904 401147.2107 386622.2921 427856.4603 500328.3911 745262.1585 682464.8897 805041.4666 536383.9217 777517.2035 605308.9888 771207.7477 578463.1467 519692.3874 375309.2188 314841.3587 301094.4235 271149.929 269979.6977 413372.0328 623143.9292 591484.4787 478101.7126 726238.7734 650736.1037 596446.7648 622802.2505 758287.5786 585928.4085 412688.6755 478094.8501 600254.7117 630781.4939 636179.3661 794941.8217 419620.8509 388043.3888 652726.9416 645022.1969 766010.0213 572732.2453 240420.1622 582566.8832 182671.7786 440511.2845 517947.7252 491557.5659 658747.4924 495277.0231 445468.8753 439713.0712 433315.0847 425388.2128 528323.4144 535883.6861 270365.0794 229897.4717 331551.1979 231785.0114 454768.2406 449565.407 409632.7105 498076.5486 177.8944_156.1 - - - - - 177.8944 156.1 4 177.9023_137.6 1081216.358 1699104.865 1895891.558 1469959.117 983109.072 670545.4062 954884.7465 909707.9833 810413.5006 920548.8103 976075.357 955687.9025 762676.5506 650236.9965 533058.8219 817042.3335 553370.79 786068.4694 853275.5987 748928.3497 759431.1395 517545.9652 682060.7826 647600.5607 565578.7613 467593.2196 524624.9213 767613.9268 787419.6015 644377.7701 823401.245 712260.9736 887321.7886 521972.4732 621430.8912 450351.29 683022.5365 612659.97 659895.2017 627444.1406 719243.856 813266.9919 856803.6393 894574.0841 613194.9838 454994.8534 534662.5923 757012.7758 837301.4356 966508.3538 871852.0347 880226.3745 868061.0386 866587.8855 957127.0645 945055.944 1068607.688 757942.7477 730572.9982 1057620.586 1141626.777 569448.8088 984988.1057 865896.6117 970759.7778 835250.9824 866240.6242 1006507.477 682736.1298 627863.4297 915783.6574 593855.2859 745027.6596 1044526.453 840563.8637 892601.4388 1028386.022 654500.3929 613075.5852 806926.4448 648645.6829 816881.5094 686472.979 878948.1497 694008.4048 739837.15 792598.8479 390042.5031 772299.223 756220.8804 1014822.977 938213.2359 799723.1192 681455.7391 549049.7342 804150.5203 858465.1477 393039.0169 355167.326 452024.4651 585486.9362 733675.4546 804493.3925 705586.667 657943.3365 1083266.111 493422.8928 621311.4543 734776.881 717379.3316 372165.8195 624680.2986 1000663.956 865042.8823 1098326.046 855264.0017 880852.6559 764301.3847 813774.2578 681122.7712 1032252.126 921081.6729 807655.2668 1032802.437 959057.955 1009550.191 1126859.346 928582.8776 1127786.186 626428.7829 1192878.557 635617.5274 1030603.204 860032.5587 452422.3141 817245.4808 678576.3763 866974.6024 1033480.269 1099598.841 835327.7007 601752.084 813341.4109 518215.8488 781323.2101 1070692.012 1016020.978 557007.8634 825141.6195 594740.8791 662191.3264 766240.3368 578799.5646 895036.3251 785524.8426 0 885788.914 1077027.688 826376.2173 821948.4483 1029721.492 1140484.197 731691.3882 874471.701 642193.5326 1014992.213 896600.6505 1235973.751 1279978.714 934801.1429 953594.422 969577.6946 639607.5667 589688.0924 463449.966 878635.0547 730617.102 741309.6933 920114.2179 485931.9971 697092.9607 969853.3911 422158.031 645900.0971 948667.9055 816320.9145 696444.7869 928597.6746 903284.658 1102858.056 827180.9424 177.9023_137.6 - - - - - 177.9023 137.6 4 178.0501_34.2 28608258.02 79119792.79 53978790.97 50152873.82 382604.7434 227761.2561 149399.5512 286476.4491 3732673.804 154355.7928 133126.5827 148148.5688 1021510.034 132699.1912 130432.0668 140260.8714 1664387.215 1499653.439 143898.6478 105375.8282 4118894.448 900237.3232 98235.54104 139415.0861 717019.2399 568220.418 1640357.316 442529.8292 238266.389 114006.437 242525.0078 192837.5228 2260969.351 380595.2536 103228.0735 1374704.562 1826621.426 672154.8304 203022.637 683408.8731 176931.961 103699.5538 388679.1012 140946.1974 720820.7747 100516.7619 33882885.96 44192187.76 100987319.5 82805043.62 67697436.69 63763235.62 799110.2215 318139.4451 297783.2787 886649.9708 407623.1267 311669.5557 1219161.817 617520.364 945666.3867 1277360.818 475046.7356 309373.7829 310369.2981 396931.1504 311229.9731 328533.831 1715317.035 298124.4785 553099.5233 272738.7537 284484.8562 1450458.357 1628344.905 2458038.36 991679.5284 300767.9055 414604.4671 353989.5053 501729.7527 556188.1149 404704.0884 348002.1102 484815.2394 359478.009 275823.6821 554892.2182 2024622.753 277529.3326 2025792.881 836306.7652 284018.2357 1293063.514 42960250.8 51653544.13 65338682.47 97511882.69 49885981.11 54700828.85 588412.892 385949.312 312795.9394 189782.743 670969.6694 456212.6635 1156308.556 193182.6849 166769.7035 21931376.55 1207423.976 209612.9183 213920.2866 631078.8503 1307904.1 743010.872 182440.5178 711716.4648 1356404.37 0 461564.8938 188728.3664 1088594.456 901511.3143 799384.4318 1299557.186 237956.5156 1577040.09 177512.3992 1623878.8 415186.416 1359366.985 475719.8654 683916.09 1371816.524 496963.3353 193406.4581 171769.5351 732697.2215 450004.1046 1051202.848 383922.3151 35617811.65 36124272.25 76388447.52 81821681.48 45143383.67 48586431.44 0 0 0 0 289177.3555 0 0 0 0 0 0 0 0 0 0 0 0 0 1083605.61 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191792.6861 0 0 33159411.81 37897785.76 78372851.94 30566655.34 178.0501_34.2 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 178.0501 34.2 2;2;2;2 178.8579_18.9 139296.1901 0 535658.944 568958.7931 342517.4121 680030.0484 98991.87182 76073.18729 312022.7505 61193.82392 55939.0805 1125080.49 325489.2152 44868.76676 49563.88678 24293.58046 516360.5114 63019.21919 45394.69241 56143.07226 35864.24566 58349.07162 53148.4853 58029.84558 792411.6047 464256.8646 65514.35731 64470.02782 51979.59448 44233.92516 78689.87801 67679.13709 58800.23038 48644.11864 75991.65076 285831.1717 260323.4767 56529.99468 57234.63877 47519.75699 61226.31818 32657.2425 27254.77054 46733.87724 591163.5065 502892.0911 1177765.423 621741.8108 0 1578204.609 101744.4743 1592593.373 171626.3353 154472.7917 139207.5213 137783.0548 165503.4732 158241.2685 168697.4753 117332.1422 185069.8102 175012.0851 121052.5859 331973.1567 204450.1634 192969.5088 203122.1471 155597.1481 114548.534 104325.9596 161851.4284 105797.6906 171918.3759 155722.0339 114708.7721 108500.9876 108886.4044 133735.2182 130624.6013 105810.3713 136175.2944 136954.966 88808.61207 113361.1583 140021.3924 456769.0285 128104.5982 145994.7758 151772.5688 99723.24582 131958.3816 110013.0664 87616.24098 103545.5195 439517.1134 410253.1067 68326.57405 395231.727 757705.4761 1520225.949 119990.6908 106331.126 76014.61144 98172.51515 63415.32127 126518.9002 101461.9344 127540.6527 120364.5384 0 831351.9996 80491.24468 62206.46153 68668.26625 80916.82201 80954.61034 80440.98253 82051.93947 83553.20018 75660.942 145676.8506 165217.4538 104976.983 75665.71141 447204.9913 66331.25972 102662.356 81304.24413 443469.0828 52687.65415 106812.4687 71133.67974 60200.56149 94502.27757 315108.3569 83249.79289 89961.80774 99532.52821 85683.28808 96942.00967 333838.5287 360915.8862 460604.0734 1039388.873 68068.42235 399995.4927 515073.4476 649656.1304 104560.2649 92088.86062 53492.25926 120118.2618 94823.00173 115179.1097 72794.63714 71798.59191 93901.25218 77557.11049 118469.8643 59434.4029 395622.9206 483659.3652 294114.7983 68731.63035 72435.54139 244385.3228 65231.8814 109697.2368 98370.77105 57709.29365 46762.00766 68457.4008 90288.54965 56011.81877 1404492.905 408393.9237 65968.79782 81527.70071 112868.3935 353959.0557 67565.24871 116615.7947 106331.5825 52122.01754 68656.73065 60788.33581 380393.818 1121942.691 1105404.202 52814.83978 76421.83639 178.8579_18.9 - - - - - 178.8579 18.9 4 178.8856_27.1 2486130.826 2907893.618 1593805.022 1436788.595 1115029.152 2330639.003 1434739.261 3006155.603 0 326438.6034 0 2011342.222 274848.7947 0 0 0 1288615.115 0 0 0 610863.3273 0 0 0 1022242.085 1003369.504 0 0 849065.6046 0 0 552170.2873 0 142370.2539 0 0 2346059.077 3498108.255 243867.9861 1008209.526 0 0 639062.1022 417879.3655 589479.8688 0 1994779.691 1481443.169 2831536.8 3241484.118 3968096.893 3355166.333 228482.6681 1905028.966 1327204.512 1046293.942 474883.5836 440576.9476 602275.8139 0 639376.2555 322993.4897 1368739.777 0 372888.5589 0 1921829.784 248056.8259 371068.5904 1226462.476 888973.4129 390390.1202 269181.2968 2105691.794 548372.2624 668921.4373 0 0 0 0 614336.1343 275078.5122 2122579.55 0 405849.3743 745986.8553 0 184705.0246 4511916.948 0 736756.5237 268724.0125 644820.9346 199714.8532 3233307.03 3454329.732 3023308.923 3627155.388 2755351.794 2894766.408 227397.9381 911350.795 0 923497.595 0 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1929254.387 744400.427 3114327.183 1369862.365 1929495.519 1955092.681 1987623.491 1064654.387 3258203.485 387810.6703 3149322.44 2705047.865 1082847.472 1728463.482 4541805.988 4277860.498 2299023.554 3053620.53 934040.9001 1148827.926 1207464.862 1318143.937 3293646.598 2634647.206 1806526.415 4977022.42 376440.5769 666096.0864 800010.55 1572991.645 1360774.493 2172749.619 2583728.148 2025158.893 3689782.842 4040682.597 677045.0245 565730.6378 909581.6838 1722152.218 1652686.91 1968880.364 1340332.618 1508844.406 2979141.221 1085559.605 1430073.751 1497387.447 1518160.961 1672410.119 697605.7515 1363216.271 4017603.953 3284705.519 1282726.12 784893.1828 1022161.855 1256024.041 5178943.436 1757800.947 1306831.579 1924147.111 1234576.852 1225578.078 3176283.636 5957680.354 2296000.58 883466.0715 772827.0021 2965346.577 990276.6267 675238.8447 2285036.267 2411135.673 2135115.556 2142044.544 1594938.054 2076911.605 1019137.604 1450004.331 917038.2898 3460354.786 4957451.761 4703853.476 1326855.195 1917534.223 917532.617 1039790.823 1190789.628 1494851.588 1071092.822 1115559.929 1500923.046 3417978.642 2458060.008 1289157.505 1447108.998 1418061.184 1824347.036 4317230.673 4482658.468 1004806.253 2600609.196 1975499.915 1261726.422 1482284.596 1383666.684 2133554.82 1639354.859 1378707.418 1050130.153 1054051.732 1406430.853 1130317.331 3113470.256 7042995.7 1209005.791 4855062.703 4565936.656 3993275.322 1469098.031 1391990.241 2762997.238 644759.2069 4001330.368 884078.3153 1324883.536 1102454.722 1374286.366 1182605.542 2905931.163 2842351.166 1073304.689 1449995.571 998585.1912 905032.8706 1163163.089 1246126.512 868254.2185 835364.6783 1755475.102 639535.4952 2094406.462 724424.6624 1604357.468 2250770.078 1184843.738 1055158.719 1607041.944 2992558.244 1612533.172 3973582.178 1292008.557 2855454.162 2162904.507 3719194.759 1003292.863 829753.2654 771922.7575 1960308.046 3611111.659 1928685.846 1157619.259 3961566.829 1869782.732 1547028.949 3122585.703 1905136.584 1158358.483 2111934.986 2085460.878 1763661.606 1892424.163 6231140.887 2018071.32 3115189.632 3170219.311 1201405.558 853866.8736 1072471.259 6755569.017 178.8968_36.1 - - - - - 178.8968 36.1 4 178.9065_60.5 724560.5622 287607.9566 142323.2756 29501.93528 807458.2517 568329.5908 476237.9284 502448.9533 427277.1952 630632.9718 560292.7875 513394.4474 525257.2685 589664.4497 465466.3441 546228.0632 403621.9451 449117.5394 509541.3557 547956.3327 415728.4312 681962.8292 408310.8236 649312.3603 658209.1576 559903.8791 395586.4159 366011.2218 648742.8531 586228.6143 463600.1571 629169.0709 449672.0763 484622.5515 584766.6245 322364.9331 493163.8846 460442.068 270061.3714 484168.0287 415580.9581 480336.5961 501634.5071 508111.2175 225188.7949 506978.5736 419070.9412 189140.0756 369856.8284 567850.5419 354720.8505 432628.4054 341299.9812 376445.9552 470461.5567 391903.6438 450723.8587 480184.2265 439693.6908 425870.4958 390950.2699 436390.5505 490447.0447 469789.399 569656.0422 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237335.0746 376888.9405 414257.3881 2001246.977 1369148.25 332516.953 1276623.138 703583.0099 316802.2256 400211.5763 408234.4127 387512.9384 376810.3266 435511.9029 309039.0069 423678.7849 287926.3805 321574.2813 1027246.801 1578963.388 355635.9596 1719706.816 1540960.277 977330.4242 569231.4669 492025.3284 676045.5186 433808.0904 1872383.452 380900.167 370462.5416 465789.7599 316519.5991 321563.5438 552477.8855 496897.4729 341023.7442 339842.2348 380765.9481 305243.1414 279945.3978 210902.3104 219430.254 317553.0822 509131.1472 388951.8317 347097.9421 519948.6978 516583.5312 330445.219 274742.5322 397819.1619 295072.4754 1058337.545 513892.1268 1648556.882 299579.7123 755499.8829 567169.9075 1178079.074 331290.7246 401060.4182 491519.4861 419190.4982 1671294.876 583870.4636 292537.3256 1218976.304 772394.0489 533123.2773 1685096.751 338590.954 285328.2066 262298.2035 864348.2401 331210.0918 195962.9204 1350330.323 760420.7615 1449182.491 1058483.322 224861.8069 155669.2983 119794.9914 1690157.484 178.9622_24.6 - - - - - 178.9622 24.6 4 178.9872_39.9 411183.4887 965582.6619 2592940.119 2653069.72 0 0 0 505787.2641 0 0 0 0 0 379323.0918 216871.1572 0 360021.7918 448648.7762 588657.018 0 246947.758 1115836.528 0 0 0 0 0 525369.7766 0 0 0 0 4451242.562 0 0 0 0 260825.0131 0 0 0 0 383237.526 0 0 0 2818413.064 2993833.385 876149.164 528263.6069 2498110.884 2653901.684 0 0 317710.4767 0 0 0 0 43111.38559 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1126964.479 0 0 0 2358894.623 2416936.885 455803.7239 566224.7197 3302396.584 3201430.239 0 0 0 0 0 33149.63752 0 0 0 1002334.45 685767.6935 0 0 0 0 0 0 0 0 0 586034.133 0 0 0 434293.0925 0 0 0 0 1838923.375 0 0 0 0 0 0 0 0 264141.7162 0 0 0 2897838.355 3017259.729 700995.3377 385123.3238 2743269.919 2434400.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1048484.483 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2939444.023 2918056.657 347603.6178 1051758.219 178.9872_39.9 - - - - - 178.9872 39.9 4 179.0115_27.6 1279239.662 4116542.085 1074449.479 1157951.124 1537441.013 2501475.478 2259350.552 4657989.393 706500.5904 2185142.207 2260977.888 2221615.284 1040721.498 2328859.898 2348548.596 1299065.542 0 2431155.511 2839221.651 2540795.449 2953863.376 2170754.893 1391557.989 3682350.412 1502215.339 1454196.042 3140575.375 4569805.57 3185523.877 1524312.411 1432031.393 2124459.8 693678.5457 1394771.186 632375.4828 3379265.814 2127584.829 1439822.648 1677643.88 2455162.404 2032459.237 2752789.875 2370837.956 1192449.124 1631646.934 1667363.622 1448371.452 1285159.091 799045.0974 760367.1505 1450489.152 2549608.125 3176339.479 2156780.021 1314841.221 1857572.737 3469379.219 738507.1677 1501807.781 2631703.919 1369736.565 2253882.637 1626347.56 2569425.271 1022081.066 1789283.687 1458428.956 1716642.725 1660307.419 1789875.218 1501036.922 3815431.945 1883453.667 2252236.491 1380168.276 2079879.897 947034.6083 1662211.464 1425485.677 2666369.079 2792784.377 4814505.656 1996535.981 1300746.885 2551964.243 1488569.048 1341114.838 1053621.417 1633323.164 2113383.346 2520492.954 2505697.655 2336228.323 3779433.587 2275432.341 1943157.333 0 0 1132077.351 1116172.514 2212761.044 2825139.561 1704219.538 2167448.058 0 2107774.928 1905459.174 3481451.672 1735658.618 1176287.889 0 2136482.884 1906444.978 1755521.666 2020207.014 1787329.339 2847801.387 1842391.386 2081259.203 1667928.757 2560092.619 3084488.971 1672666.482 3180091.287 1467350.324 1055947.828 1452350.641 0 1516459.888 3040553.044 1816200.263 2532071.859 2442957.586 3043246.508 2914427.467 1556871.183 3067359.378 1527653.661 2823170.953 2060931.747 2629330.846 1408595.678 1319228.455 1261933.186 4432130.227 0 983061.2246 1858501.631 3912980.174 2530781.086 2096193.111 2657261.154 2359692.183 1385068.885 2208759.895 1591400.383 2668991.011 0 2206363.139 1685131.543 2187937.192 2299612.959 2315816.128 3401605.271 1483710.372 3266010.403 1072614.838 1386396.504 1590006.072 1723304.428 1331581.364 1740222.563 2856571.389 2966335.882 2611547.143 1293516.18 1276415.781 1624370.905 2248806.152 2366388.272 2734825.184 2322865.972 1990922.226 3106360.566 2379598.601 3995570.931 2605772.725 731377.7568 767750.3814 0 0 179.0115_27.6 C02617;C14783 14-Naphthoquinone;14-Naphthalenedione;12-Naphthoquinone;12-Naphthalenedione M+Na-2H;M+Na-2H Multiple NA;NA 179.0115 27.6 4;4 179.0188_61.3 0 0 0 0 2395965.514 1788089.637 214383.7672 491272.2103 316201.8417 358980.2872 462606.1366 535409.2091 161862.3969 363468.3079 466295.0084 396444.7915 404810.2831 344876.2065 559951.4742 475121.4092 504061.1914 84926.72521 253035.5072 313271.5621 2807919.426 2519498.364 153892.484 908881.9002 206986.5444 510742.6763 551778.977 375058.8652 1077083.583 250992.8823 391816.3203 149927.2066 595363.7638 267259.7598 287205.3199 355855.4148 0 335792.7794 551335.6491 219234.7014 1035848.095 1580077.148 0 0 0 1511553.78 0 0 183188.7368 0 540523.3661 0 335238.0689 301907.4172 0 435672.4723 524479.1364 1360610.742 846645.5455 324570.9952 0 612203.8351 797603.63 699132.9607 28451.34796 313594.2424 787271.6076 1121122.757 501046.7478 354153.5213 0 1587726.855 1488036.933 889362.4991 833278.2504 621602.3017 925995.6998 559783.9492 1011482.437 1366441.469 714210.6162 841186.712 687510.7824 765175.2534 296145.5083 132934.1719 426482.8914 502546.137 1406339.682 2433515.168 0 0 0 0 0 0 1255391.008 0 2027565.436 825626.0764 216984.5608 0 0 282353.0726 1230644.466 519098.824 885827.2953 69613.96276 790450.3614 363184.8116 0 0 1180828.248 547615.6836 577597.4578 1245334.904 0 0 0 800939.0729 1536889.875 501216.3991 356608.0605 116249.4773 152425.8092 2461728.232 0 714063.0608 0 647030.8555 491788.3222 389725.8851 620396.8744 0 0 0 1741167.915 1661708.183 0 0 0 0 0 0 0 1002373.226 210142.53 0 1386930.06 596408.9075 0 428300.2966 0 0 0 1446921.217 348801.9706 0 79909.34674 812144.512 678096.903 891652.9317 535865.9594 0 0 676095.9865 844443.4827 688138.1593 1184625.864 371629.3086 45702.99491 135074.3481 390343.1095 0 202146.2662 590770.5422 0 828937.81 440915.794 0 388781.6074 2003152.444 2199802.798 0 0 0 0 179.0188_61.3 C01551;C02348;C02350;C08042;C08389;C11283 Allantoin;5-Ureidohydantoin;Glyoxyldiureide;(R)(-)-Allantoin;(R)-Allantoin;(S)-Allantoin;(S)()-Allantoin;Nitrofurazone;5-Nitro-2-furaldehyde semicarbazone;Propanethial S-oxide;Thiopropanal S-oxide;24-Dinitrophenylhydrazine M+Na-2H;M+Na-2H;M+Na-2H;M-H2O-H;2M-H;M-H2O-H Multiple InChIKey=POJWUDADGALRAB-UHFFFAOYSA-N;NA;NA;InChIKey=IAIWVQXQOWNYOU-FPYGCLRLSA-N;InChIKey=BAZSXBOAXJLRNH-UHFFFAOYSA-N;NA 179.0188 61.3 4;4;4;4;4;4 179.0341_186.3 700066.4749 447749.8877 375153.8103 490205.8373 492738.0591 413074.453 333683.6448 585636.735 360646.5013 511475.6598 552628.9037 197318.3717 406844.228 585609.07 484127.2444 405672.4932 448227.5465 318738.9488 386275.8355 239809.3403 517146.2818 391283.1981 256830.3111 510062.6444 308461.231 372423.031 316310.3832 219310.2854 571280.0076 259206.6984 414943.0653 410198.345 479952.6329 454648.2748 524689.7183 361245.3257 356459.9834 481743.1529 411276.2289 367573.6039 370796.3998 336499.8704 427472.1527 443159.601 492821.0541 547699.2832 277318.1599 394031.4869 178700.1857 260617.5771 380296.019 265225.0557 292365.5472 551391.5654 557570.3413 558953.4047 293414.5223 260339.4796 466146.7916 307671.1182 388592.8524 558955.8794 400809.3448 544781.8775 366144.9083 349478.2371 577655.23 425404.7337 418079.5402 255653.8923 409092.5672 585247.694 265767.7944 397747.7975 402754.4806 532293.7837 458604.7502 389359.7085 450097.8743 343496.202 508363.7872 428341.3072 433852.5254 396076.4284 472483.9502 521443.3409 345411.3317 474297.9254 209281.8292 388886.1076 497779.3776 156076.7341 476758.7326 476807.9178 477205.4209 594323.7572 315997.6484 142834.3748 293573.1075 426903.3917 306136.4278 197862.5283 246243.8932 440876.2222 429686.271 332485.1168 395416.2219 412453.9689 386366.7132 409450.1887 414437.6866 390340.5662 704285.4255 433049.7753 557608.1969 548315.4944 330918.5439 446197.0983 243192.1498 223600.0242 304514.4608 380023.4102 330267.6629 472114.4562 578966.0102 349606.6306 421866.9172 438417.939 410693.5166 691720.0786 467519.4459 500104.7028 293385.3079 499443.351 440831.2989 315200.4606 440040.5816 401471.0701 431633.8474 481420.6694 358571.3593 680132.9109 580333.806 672036.2487 548828.5656 592799.1453 518582.5832 389568.0209 291452.842 660162.9379 462034.1362 583356.5991 254540.3592 419746.1318 304959.0104 271208.8994 494932.6693 375812.1289 461086.2752 380844.3657 381780.6591 297063.4577 423556.9684 397577.5483 292421.1163 561851.4503 279361.6606 455389.9233 617723.5342 728631.094 511860.4593 574370.2919 259344.9869 469072.3272 434211.3885 220546.6486 406475.0574 448064.5842 288134.6481 422415.1803 176387.7585 305233.5702 177367.6004 469405.4054 534728.2008 368176.1663 270328.7428 371700.5353 400703.5162 442325.3643 556449.051 179.0341_186.3 C01179;C01197;C01405;C01481;C05350;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;2-Hydroxy-3-(4-hydroxyphenyl)propenoate;4-Hydroxy-enol-phenylpyruvate;trans-23-Dihydroxycinnamate;(2E)-3-(23-Dihydroxyphenyl)prop-2-enoate M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=KKADPXVIOXHVKN-UHFFFAOYSA-N;InChIKey=QAIPRVGONGVQAS-DUXPYHPUSA-N;InChIKey=BSYNRYMUTXBXSQ-UHFFFAOYSA-N;InChIKey=QAIPRVGONGVQAS-RQOWECAXSA-N;InChIKey=GQYBCIHRWMPOOF-YVMONPNESA-N;InChIKey=SIUKXCMDYPYCLH-SNAWJCMRSA-N 179.0341 186.3 3;3;3;3;3;3 179.0342_130.6 347059.343 383120.5236 233786.7465 221412.2268 392680.869 236089.9551 341708.5187 347729.8245 382380.964 447433.7292 399892.5598 163501.6198 241523.1883 370162.9304 274983.6398 409728.6115 217051.6732 347300.8133 263463.6584 494813.7165 335388.7835 624999.2321 112993.4257 468306.5188 179867.3679 324281.4527 603210.249 310694.8854 154876.2523 545583.0742 286301.2346 252285.4317 208269.668 126773.5934 228170.517 214919.9479 411619.7754 278989.8654 228466.8256 475986.3045 141536.9118 317082.4868 408885.7378 368548.3818 450234.7241 294216.1281 232759.3616 275323.8797 68084.19168 342747.3049 247605.1572 555445.5806 324223.1434 341625.0744 216728.952 354845.5929 330394.06 296692.3084 358648.3239 263640.7116 195671.138 180149.7014 490867.6237 939673.6582 446830.0596 300800.447 266609.8028 242650.4657 450829.4887 131299.1886 268605.6134 295373.3796 220039.4871 339053.5838 328070.9197 328726.1798 481211.6962 241897.9076 323704.2206 167887.4482 393346.4793 236781.3531 401611.7059 129448.7244 122706.6324 205714.4558 394294.8347 151111.3477 282343.2529 365648.3758 238693.079 374588.6824 328073.3221 515876.2178 333684.7752 264859.039 259246.685 486376.4753 187021.7616 297974.3586 276276.0506 300853.6249 296757.1771 315493.9117 332319.7863 415716.5518 458467.6871 227758.5969 391152.3246 434612.8954 216344.9718 290299.7755 249461.7247 386753.3426 208952.9023 466900.0889 395225.0442 315186.1869 232205.0353 214221.2997 162200.6027 285485.5503 325829.0169 120805.6811 236668.1576 148572.1003 204474.9499 498409.6284 342562.5741 517635.3859 148179.4731 117296.5058 517266.4869 251747.045 318987.5154 305354.1932 360747.6285 519851.3755 385727.8403 154336.5649 411796.2116 345144.8674 283699.2633 443633.4966 629424.0305 368394.7139 263262.7541 298021.6209 140621.4772 239152.7783 305937.4969 249044.6005 447088.155 223420.4868 355880.2581 207573.5233 229671.6691 573969.1743 426615.3088 273038.7341 168716.1087 319854.539 136164.4822 391628.6582 425737.3272 438983.8894 330239.3726 237687.7855 466576.1485 187521.921 415651.6549 623532.8159 336175.7921 188520.0351 186156.7786 179466.0204 388879.2613 463815.0504 337340.4536 358517.3233 153504.7165 170304.7445 352138.5977 356300.722 389243.5593 232909.0068 281384.0449 414897.3161 276594.3451 289479.7296 463617.2998 179.0342_130.6 C01179;C01197;C01405;C01481;C05350;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;2-Hydroxy-3-(4-hydroxyphenyl)propenoate;4-Hydroxy-enol-phenylpyruvate;trans-23-Dihydroxycinnamate;(2E)-3-(23-Dihydroxyphenyl)prop-2-enoate M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=KKADPXVIOXHVKN-UHFFFAOYSA-N;InChIKey=QAIPRVGONGVQAS-DUXPYHPUSA-N;InChIKey=BSYNRYMUTXBXSQ-UHFFFAOYSA-N;InChIKey=QAIPRVGONGVQAS-RQOWECAXSA-N;InChIKey=GQYBCIHRWMPOOF-YVMONPNESA-N;InChIKey=SIUKXCMDYPYCLH-SNAWJCMRSA-N 179.0342 130.6 3;3;3;3;3;3 179.0552_24.7 126750579.6 85054334.63 158796887.4 159586171.6 228539950.1 218719368.9 153604111.1 155059667.3 143758911.8 251530664.5 251603958.6 237236745.6 150096774.8 237750390.8 123417661.1 143227475.6 97810418.62 110047725.7 172203757.4 229088216.9 278404596.4 161246450.2 179155997.5 192155498.5 213952488.7 207867699.4 122835432.3 298877502.5 157256007.5 161731051.7 175724021.1 180436766.1 100623143.1 109953130.7 117206728.3 266984214.5 266746438.7 190373103.5 168758393.8 146695407.4 201914082.1 157444203.1 223559946.5 214128415.4 222938664.1 224133280.1 167027260.6 163002536.9 105096711.8 73689689.11 155287713.7 154913895.7 153337159.2 141211684.3 190154245.2 182123077.3 159758347.5 124140105.2 75281743.61 363824464.8 175653028.3 191242213.4 200250808.7 167530726.1 188464959.4 168572210.9 199221716.9 257681007.1 216634350.3 244510029.6 141493702.9 154789572.1 167642052.6 148252004 197294470 218665511.6 106567285.9 199642543.7 184146547.8 149605216.2 184955941.3 162838650.1 254654845.7 192383799.8 160047174.5 184339385.2 210687668.5 138064401.9 234019501 244759193.9 157259487.5 185266136.9 212108567.1 224791936.8 141933081.3 138084527.1 64331311.38 77334030.54 166339794.9 174563128.7 157787679.8 147634613.9 215288234.8 109379501.8 124566483.6 164352878 212651787.2 166959228.1 244128341.8 233756410.6 38045443.02 244072342.2 175107682.3 213141705.7 143861580.5 145780027 161839937.7 227344596.3 183749688.2 216415946.7 167602235.4 158771954.7 231125846.8 125422074.3 130331308.1 167128705.3 209480756.9 100370027.4 202932540.7 167013785.6 233538420.5 146312124.1 170627833.5 182554321.8 277158001.1 220167874.9 228641493.2 200703529.7 324198617.6 176807289.3 207702287.6 200911575.2 171088358.1 161800477.3 78174504.86 78667751.4 168351494.1 144093045.6 154542370.4 138575110.7 171779415 150905644.4 153389356.1 164275140.5 233971370.2 172527436.2 158742758 126337667.2 157384372.4 231606146 245765514.6 275474844.8 231814790 167240853.7 220903174.3 150055002.6 139656295.6 134736052.2 138825395 148245316.9 147417985.4 250983959 136420418.8 206525172.2 266771521.1 209696569.7 183616549.3 169709738.3 129187211.8 216809836.5 301526126.9 208469438.2 148139287.3 286210114.5 229543370.3 194428678.6 189096833.3 131683062.9 135384966.5 83061365.77 179389732 179.0552_24.7 C00795;C00795;C00795;C00795;C00795;C00795;C00795;C00795;C00795;C00795;C00795;C00795;C00795;C00795;C00795;C00795;C00795;C00795;C00795;C00795;C00795;C00795;C00795;C00795;C00795;C00795;C00795;C00795;C00795;C00795;C00795;C00795;C00795;C00795;C00795;C00795;C00795;C00795;C00795;C00795;C00795 Sorbose;xylo-Hexulose;D-Gulose;D-gulo-Hexose;D-Talose;D-talo-Hexose;myo-Inositol;D-myo-Inositol;1D-myo-Inositol;L-myo-Inositol;1L-myo-Inositol;meso-Inositol;Inositol;Dambose;Cyclohexitol;Meat sugar;Bios I;L-Fructose;L-arabino-Hexulose;alpha-D-Mannose;beta-D-Galactose;scyllo-Inositol;Scyllitol;Galactose;D-Idose;D-ido-Hexose;L-Galactose;D-Psicose;D-ribo-Hex-2-ulose;D-ribo-2-Hexulose;D-ribo-2-Ketohexulose;D-erythro-Hexulose;D-Pseudofructose;D-Allulose;D-Altrulose;muco-Inositol;D-Fructose;D-Hamamelose;Hamamelose;D-Galactose;D-Galactopyranose;D-Altrose;D-altro-Hexose;D-Sorbose;D-xylo-Hexulose;D-Hexose;Hexose;D-Fructose;D-arabino-Hex-2-ulopyranose;D-Tagatose;lyxo-Hexulose;L-Gulose;D-Fructose;Levulose;Fruit sugar;D-arabino-Hexulose;beta-D-Glucose;1L-chiro-Inositol;(-)-Inositol;beta-D-Fructose;beta-Fruit sugar;beta-D-arabino-Hexulose;beta-Levulose;Fructose;alpha-L-Sorbopyranose;D-Mannose;Mannose;Seminose;Carubinose;2-Deoxy-D-gluconate;beta-D-Hamamelopyranose;beta-D-Hamamelose;D-Aldose;D-Aldose1;D-Aldose2;alpha-D-Glucose;alpha-D-Galactose;beta-D-Mannose;D-Fuconate;D-Glucose;Grape sugar;Dextrose;Glucose;D-Glucopyranose;L-Rhamnonate;6-Deoxy-L-mannonic acid;1D-chiro-Inositol;124356-Cyclohexane-123456-hexol;()-Inositol;L-Sorbose;L-xylo-Hexulose;D-Allose;L-Fuconate M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;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=BJHIKXHVCXFQLS-PQLUHFTBSA-N;InChIKey=BJHIKXHVCXFQLS-PQLUHFTBSA-N;InChIKey=BJHIKXHVCXFQLS-PQLUHFTBSA-N;InChIKey=BJHIKXHVCXFQLS-PQLUHFTBSA-N;InChIKey=BJHIKXHVCXFQLS-PQLUHFTBSA-N;InChIKey=BJHIKXHVCXFQLS-PQLUHFTBSA-N;InChIKey=BJHIKXHVCXFQLS-PQLUHFTBSA-N;InChIKey=BJHIKXHVCXFQLS-PQLUHFTBSA-N;InChIKey=BJHIKXHVCXFQLS-PQLUHFTBSA-N;InChIKey=BJHIKXHVCXFQLS-PQLUHFTBSA-N;InChIKey=BJHIKXHVCXFQLS-PQLUHFTBSA-N;InChIKey=BJHIKXHVCXFQLS-PQLUHFTBSA-N;InChIKey=BJHIKXHVCXFQLS-PQLUHFTBSA-N;InChIKey=BJHIKXHVCXFQLS-PQLUHFTBSA-N;InChIKey=BJHIKXHVCXFQLS-PQLUHFTBSA-N;InChIKey=BJHIKXHVCXFQLS-PQLUHFTBSA-N;InChIKey=BJHIKXHVCXFQLS-PQLUHFTBSA-N;InChIKey=BJHIKXHVCXFQLS-PQLUHFTBSA-N;InChIKey=BJHIKXHVCXFQLS-PQLUHFTBSA-N;InChIKey=BJHIKXHVCXFQLS-PQLUHFTBSA-N;InChIKey=BJHIKXHVCXFQLS-PQLUHFTBSA-N;InChIKey=BJHIKXHVCXFQLS-PQLUHFTBSA-N;InChIKey=BJHIKXHVCXFQLS-PQLUHFTBSA-N;InChIKey=BJHIKXHVCXFQLS-PQLUHFTBSA-N;InChIKey=BJHIKXHVCXFQLS-PQLUHFTBSA-N;InChIKey=BJHIKXHVCXFQLS-PQLUHFTBSA-N;InChIKey=BJHIKXHVCXFQLS-PQLUHFTBSA-N;InChIKey=BJHIKXHVCXFQLS-PQLUHFTBSA-N;InChIKey=BJHIKXHVCXFQLS-PQLUHFTBSA-N;InChIKey=BJHIKXHVCXFQLS-PQLUHFTBSA-N;InChIKey=BJHIKXHVCXFQLS-PQLUHFTBSA-N;InChIKey=BJHIKXHVCXFQLS-PQLUHFTBSA-N;InChIKey=BJHIKXHVCXFQLS-PQLUHFTBSA-N;InChIKey=BJHIKXHVCXFQLS-PQLUHFTBSA-N;InChIKey=BJHIKXHVCXFQLS-PQLUHFTBSA-N;InChIKey=BJHIKXHVCXFQLS-PQLUHFTBSA-N;InChIKey=BJHIKXHVCXFQLS-PQLUHFTBSA-N;InChIKey=BJHIKXHVCXFQLS-PQLUHFTBSA-N;InChIKey=BJHIKXHVCXFQLS-PQLUHFTBSA-N;InChIKey=BJHIKXHVCXFQLS-PQLUHFTBSA-N;InChIKey=BJHIKXHVCXFQLS-PQLUHFTBSA-N 179.0552 24.7 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;1;1;1;1;1;1;1 179.0705_122.8 314693.3252 252193.1899 224501.7686 289712.1795 264620.0895 232312.7478 177371.4041 193694.5669 186381.1284 190502.6974 222700.2338 157367.488 269307.5427 133330.3939 287915.8844 246269.1749 197052.2833 265899.2521 200571.746 199453.4184 280701.3162 169354.711 197861.6982 300221.8159 203563.5968 208720.5699 297583.301 378084.8877 393851.7343 311082.7379 295019.0527 145762.9887 265338.3797 195598.6169 243115.5778 215224.3656 276387.9298 219080.9896 196591.4202 169450.6197 280705.6446 213139.2053 274343.7755 1157888.836 170125.8536 217197.6704 203708.7128 282303.5157 269823.0805 272279.6946 136127.4553 243052.9004 339099.1229 404257.7849 226742.2255 183391.1668 315258.0906 355255.1846 270102.0551 467257.5731 178396.8334 391056.9162 195635.1877 189402.9286 356896.3693 295407.2216 370585.9626 204459.1559 141320.6646 145033.8296 156645.3233 370335.8889 141860.791 235495.6183 165049.9185 195819.9892 333539.9821 230354.6267 132795.724 327834.3871 328368.8022 444612.2435 284787.0475 222278.8396 106198.5784 213491.1789 256074.2709 109623.7304 417029.0817 236395.965 207401.2946 30594.54909 414095.918 389671.9244 273647.1445 296557.6419 234618.1169 297713.8951 269947.0344 208984.9041 266745.2867 311539.0766 330454.0466 167899.239 209250.9074 115840.2585 332853.3187 253550.7466 374360.8999 273918.0558 117771.0152 346194.0635 235354.1796 256529.9835 397041.467 273444.6865 229718.0164 198244.5842 251115.5544 234667.231 186711.691 405660.362 50778.18254 92197.41964 253685.1074 311842.3591 198130.8047 290472.3923 117045.234 252906.1255 118011.0007 109887.2212 181910.4286 298608.5981 532942.3561 249130.0437 176840.0563 376979.7703 859129.5758 296109.7205 125819.4594 168180.7754 292966.9983 353284.8958 227750.757 188578.426 271628.134 178759.8495 149795.9335 251623.7963 234556.9374 272710.3912 193072.018 291059.985 97291.98451 381598.1198 222500.9455 422824.6696 178117.142 339343.4524 202068.8509 312290.2377 285755.37 296378.5369 190559.616 347972.8323 289928.4124 254190.874 347749.5732 144610.0506 218205.6869 253388.9637 202793.5719 337975.4878 396544.1512 290114.685 244200.766 146035.9071 270171.1874 195439.1542 296570.4379 224447.8293 359530.0424 312234.4899 265957.4063 437017.8381 251932.5532 361192.8269 251481.7467 250398.4174 175775.7356 179.0705_122.8 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 179.0705 122.8 3;3;3 179.0705_23 1854830.826 3050141.976 1992714.771 2036904.338 84361.55917 206278.1823 140692.7628 108185.7948 1383413.752 74336.76635 713747.7766 86916.12875 126424.4682 283314.579 138462.632 127020.6279 404817.0309 206677.2111 111649.4659 109744.3346 96864.36862 375441.4436 308990.6673 377006.433 169947.4918 109252.7692 362258.3503 105722.9205 109565.4306 124107.1287 318203.1014 71537.67594 288004.2192 107634.5013 284416.0444 654182.8411 95442.39031 114322.6505 152396.393 337837.955 339861.4209 127430.032 545289.7559 132949.4166 119133.9902 131833.3697 2151033.87 2141509.336 3499417.017 2839157.697 2469308.938 2480092.43 186320.6792 176417.0897 131500.6739 119349.7423 150139.6031 103862.116 110446.7011 133622.4168 109209.1062 180664.1134 557232.6099 964101.3071 108062.4381 310475.7178 84708.76064 100335.4305 1446864.857 123772.9588 902209.8869 137218.0935 269271.0254 87425.59632 326289.1945 687148.5855 117096.3855 113627.0157 109789.3394 125759.196 178682.1218 115227.2563 307321.5845 405849.4222 123761.9909 460703.0386 605784.328 282924.1949 162118.9414 499530.1902 178484.3472 223909.8822 134693.7254 121224.886 2372782.904 2300302.229 2632815.814 2585839.983 1976234.577 2000364.063 228770.5756 15378.95103 0 24716.7898 900666.8107 360882.4743 337489.1308 696294.5728 34949.51206 889621.1923 22379.66504 35459.26808 0 30676.47734 120057.6413 270028.8326 638696.4062 70162.21772 999602.8958 1441295.83 111060.5444 189341.2379 383014.0264 30651.86175 166224.2867 264077.6733 32636.42142 321198.2586 1133713.503 582646.5024 0 111032.6338 1134771.78 398019.8482 1311042.506 0 310042.1608 22681.64218 166699.5422 670388.8879 164971.0235 0 2389023.763 2157484.049 2798537.719 2648368.026 2814516.92 2056626.794 67171.20468 169598.2773 114599.7016 107269.7091 64545.66863 423158.0684 53583.90151 334425.8412 350237.9659 182438.7788 160423.6282 162403.9112 226611.7275 83496.38096 321408.7855 370634.6753 25676.3644 178704.7706 77040.08301 333461.3865 571217.9576 38901.31209 70254.13747 186840.987 551575.756 63281.53433 675384.3708 80208.80979 183961.4938 397865.7926 97595.70819 148666.2545 943185.4517 169863.7078 26878.16534 370664.1295 608646.0597 366647.395 124414.1239 2062038.836 2168143.235 2805778.262 1908315.173 179.0705_23 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 179.0705 23 3;3;3 179.099_25 0 0 1295535.955 939544.2472 1479519.684 2609277.033 2258587.287 3554905.708 2023850.641 2477265.939 1670946.325 1902352.666 1272581.602 2049728.536 2774331.934 1421767.856 847787.9907 2439466.149 2354580.902 2270926.258 3668331.719 2441918.475 1606584.59 3733344.562 1569495.49 2459830.393 2811665.092 3376568.831 4124722.979 2635492.083 1163223.513 1551701.878 0 1326947.839 913410.8361 2195653.521 2717696.701 4513733.001 1539005.986 3571437.781 4911720.179 2614949.092 2606206.255 1885200.422 1420692.797 1333606.73 1527131.355 1464697.163 0 0 1430813.282 1075227.007 2674726.555 3253053.499 1548639.848 1897052.838 3944369.696 2556884.277 0 3439757.662 1685244.928 1460133.721 1644888.425 3791702.696 2061562.711 2943172.856 1559782.754 1892582.792 1664697.249 1598601.058 1711505.074 3257754.511 729456.5679 2812506.888 1651347.209 1776071.315 4776376.077 1549420.338 1796287.865 1214555.358 1435507.223 5062851.433 1891601.189 1497448.393 2012959.798 2100922.292 1455981.056 3611440.034 2008685.758 1719318.228 3933936.97 3857910.442 1228639.146 2582854.931 2639678.723 1251730.587 0 4140985.784 1116051.786 1518582.988 1921461.945 2424797.111 3517134.246 3400275.46 2971267.653 2278991.048 1894416.314 5767856.671 1861330.315 949651.6013 0 1895038.164 2221203.608 1494491.071 1415871.51 1174432.61 3068547.996 1929586.2 2465623.513 1899806.072 2411795.781 3193092.307 1871760.022 5640493.932 2256061.981 1503805.321 2237506.994 3488649.468 1599421.723 2032594.957 1598588.286 2347021.552 1664292.795 2364622.049 2698791.426 1796669.657 2627733.256 1636734.189 3103938.566 1850957.247 1630274.462 1608951.669 1251072.464 1907907.436 0 0 1466214.309 1304546.921 3108099.498 3015703.707 2757409.438 1452097.095 1538526.419 2360776.485 1926930.553 3157335.36 3179081.861 1538270.992 3461152.468 1663278.684 2633728.523 2256370.116 2717940.046 1168849.063 2780677.044 2781995.759 1936484.876 3311442.198 1661213.842 3840289.104 3326696.528 1774295.603 1365847.673 2958949.724 2277248.08 1420221.773 4216228.237 2725585.88 1265046.768 1986915.559 2547658.154 1309244.739 1781806.086 3037146.835 3374494.448 1750624.066 2350793.622 1383016.431 1165855.223 0 606066.0237 179.099_25 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-2H;M-2H Multiple NA;NA 179.099 25 4;4 179.841_32.2 2749406.304 0 0 0 1205184.276 1035280.28 927856.1633 809704.6185 997625.2869 740075.8861 1667330.663 1041738.536 1773437.399 1500981.504 551148.2291 1068222.209 624855.2015 823539.034 1353225.259 314922.7377 1363561.378 684660.6259 873406.0295 530281.7402 1643324.259 1301853.524 634385.2193 1146918.944 794285.3126 1543656.635 1075823.25 707015.7733 616030.2034 763311.4147 996137.6495 1027634.314 1304500.794 1105074.674 1180572.529 746750.8551 626944.7348 1678184.444 1766761.664 1107043.726 1277242.161 1721326.185 0 0 0 0 0 0 1384883.52 870053.6395 444063.8637 988097.021 1981689.971 1165498.601 1491530.899 1483584.195 1031775.513 1152999.209 3028043.229 1202824.627 918724.0974 861887.2959 961251.7108 1354012.731 619301.8878 1971219.643 1248583.384 966405.4375 1179247.19 1028015.679 975841.755 1467465.582 1870455.029 1127035.052 1188246.085 1463802.952 1532502.118 1760732.703 616726.323 619933.7211 1330185.973 1982283.219 707546.7042 1208907.368 1346115 853502.7973 936756.3902 886006.7814 808342.4832 1069792.364 934697.8305 0 0 177344.2872 0 0 980801.7027 1162812.819 816166.6923 987317.2674 796496.1597 882199.4642 1677850.51 1697359.217 965954.0252 795914.9556 811809.5603 1464203.653 1888399.131 1622128.984 827466.3651 1549111.885 1401854.88 842756.9733 1076905.143 977545.8197 455098.345 606679.4336 1052088.864 835953.8455 793263.8288 1060229.901 999552.5651 689052.0203 1337946.732 935949.8344 1568937.026 1403927.841 3456206.518 953427.3658 811248.1095 601504.0574 915459.1582 1673820.448 1519508.079 797577.6554 1043145.158 1195951.334 0 0 225286.2244 0 0 0 1178485.656 708719.7129 0 1052636.364 618022.2906 138631.5298 1434569.957 1168290.2 1372447.61 1089621.721 472882.1796 1105632.46 1194813.394 1525059.082 1767722.098 1409856.688 846495.3832 899295.8534 1501958.332 673637.5399 1700258.086 741472.6049 477313.8329 1457934.444 1370454.138 1494216.106 1685914.514 1460319.957 1268086.55 927494.3316 0 1031186.941 822139.704 1629466.474 1762949.091 1628028.196 1142559.604 1379776.41 1212207.96 559365.1555 0 110286.3331 1817189.423 179.841_32.2 - - - - - 179.841 32.2 4 179.8593_18.9 52383.03424 0 0 0 0 0 29914.80498 44366.60041 0 54473.39546 0 0 0 485008.96 233720.0879 567754.4363 0 277115.5152 355474.4418 137509.1693 522336.1142 652510.6032 8611.879429 14627.08446 0 0 7246.919075 0 24014.51222 0 254942.1086 127838.7118 70766.11843 30785.56028 27381.79838 0 0 443831.8332 15539.52631 420035.5307 251767.0743 0 14093.38688 341517.3999 211789.8071 0 1093079.874 0 0 593266.6515 45864.49231 871037.7363 115754.1904 87698.02194 110824.6099 100400.6693 135299.4872 130190.3525 130414.3056 503174.1616 140733.7783 103510.549 66472.75027 246311.68 149662.5217 125324.1057 150770.5347 90926.08098 128289.0361 361809.4646 129050.3462 78675.91034 122026.1837 93413.72356 69282.93759 147313.952 543002.5599 88406.44509 79011.51357 82351.2227 86657.91312 102584.049 65533.19183 522549.0451 117743.6515 669082.6194 77133.0496 82248.06062 91405.32761 61172.9616 94530.22456 347175.4664 619330.0942 46089.09836 662077.7182 0 0 402199.0204 0 558816.3378 21048.10874 25880.83001 1121309.56 366705.634 0 38915.08158 27363.34091 37515.77531 145232.5022 0 0 0 654148.2987 0 266883.0697 34774.67186 33812.18995 0 9371.07168 165401.3069 28220.83815 24126.19098 15287.90046 250515.9828 0 513407.1608 19948.33918 14418.65669 0 0 962535.5291 90691.86071 0 18024.84368 0 0 248266.2762 15416.62293 26083.94722 43766.64624 1277237.502 0 437396.0514 816492.7873 0 0 0 933402.5362 58749.73287 56647.84866 281350.8195 65858.72102 56149.40183 55350.91681 181356.45 1195095.32 51346.24994 171342.5885 189073.7142 68672.35866 61215.17375 654573.1597 349600.6167 151127.5439 43855.45799 207686.4763 72237.36216 58791.3086 54528.17927 159309.8789 0 54360.72146 65971.43745 38553.16634 190594.2311 370578.114 248373.4112 166038.4491 0 0 435000.6341 36892.90879 60310.7861 60153.14478 350615.5265 165831.2633 0 0 0 0 138122.4241 179.8593_18.9 - - - - - 179.8593 18.9 4 180.0586_25.2 6986838.444 4707022.64 10689914.13 10620500.47 15594225.54 13178030.14 8998661.852 7625894.242 8144682.868 15427060.57 15232422.75 13978553.98 9075392.235 14141999.02 7628846.952 9903410.429 5365069.519 7148703.455 10338910.16 14307313.02 17347486.75 10669403.13 11212621.31 11228493.29 13029141.89 13927892.7 7677038.731 18807418.25 9156413.165 9690347.787 12300719.87 14033711.4 5831428.089 5218958.876 5383692.093 16997400.13 16393963.29 11150557.48 10465422.8 8541969.865 12072991.54 9677943.095 13677818.97 13450653.13 12821801.72 13411737.65 11503409.22 9525404.907 5682513.417 5244779.416 10530918.51 8397661.516 8911053.623 8888582.615 11713375.84 10167298.19 9864722.534 7603880.012 3510889.2 22348533.74 10651434.52 10729016.52 11101717.48 9375511.846 12425011.65 9376929.333 13345343.32 15272154.35 15389496.89 14732422.46 9959119.621 8379908.843 9903873.849 7823526.637 11510022.73 13396356.5 6157307.701 13490646.85 11651527.21 9910646.157 11370024.15 11425105.55 14964920.35 12681171.33 9039766.831 11978168.99 13433085.35 8104058.6 14972565.19 17258004.37 11632983.02 9285092.994 12338050.24 13144558.35 9219865.993 8395959.674 3712641.754 4748765.339 8195494.091 9153156.406 10528636.45 9612456.166 13784721.66 5644816.305 6253327.051 9747093.945 12735271.46 9523751.683 15599355.21 13148645.23 2648579.097 15367719.8 11000045.68 15547986.68 10048396.42 9360617.712 10544640.28 14901076.98 9907666.215 13584656.88 10363879.91 10497979.38 15990240.86 8085856.315 11107135.7 10159850.04 12218400.82 6397085.87 12377137.99 9899119.018 13826041.97 8920417.142 10023437.6 10844479.59 18782992.48 12302583.97 12403885.76 16152402.16 19424258.41 10238181.52 11775693.34 12718641.65 9428164.744 8167644.801 3781449.321 4928173.632 8352109.325 8837614.321 9176326.294 8546541.216 10503961.94 8892656.009 11544294.23 9929667.976 15334834.16 11447993.02 8887928.366 6201870.45 9062371.332 14089162.84 15625733.29 17048314.95 13825323.39 10085036.41 13204387.8 9277212.583 7808859.159 7615447.287 6663002.336 9711080.787 9701389.051 14864835.18 8526367.962 12376770.08 16278976.74 12456142.76 13893746.49 9348779.618 9450486.064 13283150.54 18870367.55 14044913.34 11009790.69 17199437.62 15419653.51 11466721.34 11314528.6 8048347.25 8354310.219 3501001.716 9300585.348 180.0586_25.2 C00795 D-Tagatose;lyxo-Hexulose M_[-0] Unique InChIKey=BJHIKXHVCXFQLS-PQLUHFTBSA-N 180.0586 25.2 1 180.0657_27.9 25688997.65 37505436.7 27634914.78 26373941.6 2953488.497 4643598.044 4237059.391 1725347.2 2501736.787 3278228.234 6889673.793 8380824.117 41848947.87 2239047.026 6796351.167 6279379.92 6827433.472 2578504.055 2028232.967 5920888.198 4416098.185 3808802.988 7611492.153 2752634.653 4858385.608 3048117.684 6172045.735 3167165.62 4675671.596 5137354.939 2975247.904 3085077.54 7479943.246 3733069.232 3353527.18 3793732.374 12899521.9 9133792.588 7023598.35 4695909.469 4518964.154 3945936.025 2009573.489 1480714.567 3473767.045 3329301.816 30299737.64 26660797.12 32399919.06 40635037.63 35019478.29 33364711.94 3655811.188 3837223.395 3530401.915 4579783.466 3969001.79 3109037.491 4158140.991 13737308.06 4361302.235 6171794.375 4838850.865 4020053.774 5027755.192 5903765.316 4414318.816 7485779.41 4604544.166 6593089.565 4994426.272 1566399.465 4730224.791 3805785.744 5317303.999 3263265.82 2387948.406 2962397.316 3602336.399 7036267.421 4762056.626 4264827.779 7012885.066 9979305.589 3364424.713 20256919.74 4724163.498 3297645.9 6237663.1 4729066.802 4364887.494 4433422.086 5181281.136 4004023.584 30463940.53 32342804.6 36701856.96 28213429.09 26328340.7 25468831.38 2903982.625 2698680.395 3135014.012 952077.1458 26521518.45 2976326.892 4010700.084 3181080.073 3292136.993 3271963.621 26195099.82 2847728.68 2874268.042 3202377.659 2307737.565 3738159.499 3584463.569 3935256.766 4988310.698 3450934.793 3981768.347 2719521.891 3461562.6 8104854.628 33332278.2 5440653.181 4633487.926 149019.5026 7674418.164 37659901.28 3529150.096 6772190.243 14173545.69 4034855.464 8199668.264 3675423.598 3701809.997 3298572.002 3639658.278 3300831.002 3804748.695 3361694.041 27428372.56 25043631.09 30415242.57 38010722.2 28622489.49 30822376.03 4330758.795 3119309.386 3269135.375 3890959.647 3716113.11 3474465.832 4339186.769 3341024.49 4719344.795 4288366.858 7004539.767 7496339.631 5449536.967 6681268.742 2866319.873 3678293.744 4231964.656 4568072.436 5401349.34 3698339 3423037.097 5290029.606 10005093.69 4463685.061 3038835.439 3955855.85 5011053.961 7227312.016 3106639.336 6679460.872 3447567.011 4459333.551 6358267.658 5681272.694 5299996.969 3578334.484 4246831.436 4009662.613 4408403.476 31082703.54 31671931.06 34774898.52 34617649.9 180.0657_27.9 C01536;C01536;C01536;C01536;C01536;C01536;C01536 N-Hydroxy-L-phenylalanine;2-(Hydroxyamino)-3-phenylpropanoate;gamma-Hydroxy-3-pyridinebutanoate;3-Amino-3-(4-hydroxyphenyl)propanoate;beta-Tyrosine;L-threo-3-Phenylserine;Tyrosine;3-(p-Hydroxyphenyl)alanine;2-Amino-3-(p-hydroxyphenyl)propionic acid;D-Tyrosine;(R)-3-(p-Hydroxyphenyl)alanine;(R)-2-Amino-3-(p-hydroxyphenyl)propionic acid;L-Tyrosine;(S)-3-(p-Hydroxyphenyl)alanine;(S)-2-Amino-3-(p-hydroxyphenyl)propionic acid;Tyrosine M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA;NA;NA 180.0657 27.9 1;1;1;1;1;1;1 180.1021_43.8 2903574.392 3352507.471 2629896.902 2581629.58 0 0 501334.0049 0 0 779850.657 0 0 503201.2866 0 0 505795.6276 0 0 0 535738.7585 480826.1015 489992.147 0 0 0 478076.1536 0 532996.8593 0 0 0 473352.9506 0 516312.054 0 473212.0996 0 0 0 776297.9331 0 504221.6737 480363.6035 0 0 0 2629079.52 2587087.742 3421947.454 2145618.964 2285619.15 2259332.274 0 0 0 0 0 0 0 2630655.057 0 346383.118 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345121.8694 0 0 0 0 0 0 0 0 0 0 0 1918464.178 2022752.62 1844062.274 1684213.286 1626079.072 1739918.376 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 0 0 0 1431392.73 1358997.084 1474162.28 1827057.911 1733393.573 1669917.942 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 1518514.604 1647411.684 1694762.246 2278732.976 180.1021_43.8 C11256 Calpeptin;N-Cbz-leu-nleu-al M-2H Unique NA 180.1021 43.8 4 180.1497_252.8 3345229.507 4022460.275 2168874.374 0 284847.4607 201412.1496 119654.8343 572503.4982 153854.7278 136436.5557 172822.7236 153376.1404 242551.561 384839.6041 1317752.036 54945.8735 877624.8904 750716.9072 1120099.834 599595.4276 1169726.235 0 475763.5739 220572.6975 229963.0651 265763.3457 0 471138.7965 0 249487.5511 0 0 0 554708.8941 348676.5614 297607.6365 0 0 0 0 0 0 0 0 294158.1617 318666.6597 0 10675.80062 2070221.129 541844.7173 3489244.878 2680064.945 88564.71448 100502.771 0 0 0 0 0 0 0 0 74475.71907 0 0 0 1017687.838 124466.2544 0 0 955052.1549 0 347021.7882 136525.004 961738.8401 0 0 177780.5247 0 205694.3722 0 0 256305.8474 0 3990002.601 0 1491916.434 248857.82 754399.5839 141859.4788 0 562722.1946 180827.9252 124736.0869 0 0 919748.3915 489806.5413 0 0 0 0 0 0 0 0 455811.1175 1185551.168 569698.2547 1795360.6 0 0 0 0 1596685.991 848348.2864 916739.2348 0 2277838.354 1553103.599 42217.57726 287395.4294 1351426.504 0 0 1971616.88 0 1204941.875 854707.2372 0 0 48817.97219 920953.0918 0 176850.6906 917653.125 302536.7658 1235037.988 3054861.095 3095688.673 35279.34506 40715.87327 0 0 1163583.674 914181.4735 0 0 675334.7973 315846.8019 0 0 414803.848 0 0 0 355186.2224 444421.8479 322225.4039 0 0 0 341860.297 603854.3102 943540.1414 392760.7477 0 378017.1073 352428.8524 0 0 0 0 0 996750.7909 0 0 394713.2343 0 0 0 0 0 1022587.103 0 294851.19 319434.3319 0 1430914.646 0 1557263.004 180.1497_252.8 C06366;C07968;C16565 sym-Homospermidine;Homospermidine;Diethylcarbamazine;NN-Diethyl-4-methyl-1-piperazinecarboxamide;Aminopropylcadaverine M+Na-2H;M-H2O-H;M+Na-2H Multiple InChIKey=UODZHRGDSPLRMD-UHFFFAOYSA-N;InChIKey=RCKMWOKWVGPNJF-UHFFFAOYSA-N;InChIKey=QZBYOYPROVGOGE-UHFFFAOYSA-N 180.1497 252.8 4;4;4 180.8587_19 226912.1351 0 1010320.691 1180220.145 106925.8012 291663.5095 169767.0568 126296.505 101623.2294 125994.3344 87714.67311 83988.70046 94278.61127 138034.1352 108310.387 252935.5995 70288.92054 119631.7707 107087.9893 133560.5733 103497.6451 123465.9413 139926.6202 124940.0027 119500.3874 124202.2101 118091.5278 92813.47566 133622.4007 119881.2574 162627.7318 141425.7173 86057.74189 114090.3796 205170.0015 91608.92955 112122.1343 103141.2667 181421.5248 114618.0897 127490.166 91740.20396 94269.03238 119685.1077 82446.06287 75432.35203 451180.2036 79978.40876 783692.7305 0 0 60446.5084 261984.8681 260281.3812 201270.6867 242941.8735 268792.5988 309514.6409 332994.5766 254253.8973 297264.8704 232624.5867 121731.1093 874755.2357 480944.076 391844.6625 296477.3703 143859.8607 148002.0073 148641.8511 257826.6606 247331.1501 296207.9624 273774.5728 114281.9805 56972.70061 69815.16853 235906.1823 139773.1499 66146.04001 223710.2934 152963.7757 88801.17302 34940.31436 165482.9542 0 153721.2265 160651.2269 160964.1545 76853.96832 133629.6133 0 0 56476.88644 0 19463.34792 0 111639.9611 294141.3957 204434.3488 284763.5748 175862.9058 112302.5347 166274.0325 103610.6339 245186.1262 162610.9672 202412.0752 194685.7855 0 65682.84873 140028.8345 96355.94339 87332.05538 170687.4543 140803.9382 152057.4167 133870.4955 173321.4061 146117.134 242215.9848 196775.297 158196.6115 189508.9333 80101.17833 71580.6408 150411.0217 129239.9513 65360.66707 588195.1944 131298.6454 106893.1513 73310.61622 182570.8213 97740.39066 182662.3395 140741.3696 145877.132 133979.7571 178203.6256 105105.2766 94571.33716 119898.5509 108700.6371 49198.82108 414226.6355 316644.408 1422396.74 175997.421 147334.2516 116830.4341 186684.7145 198231.618 147663.6139 108273.1021 129224.4522 144057.6095 115240.0115 126939.7416 121509.1086 113738.6578 93171.45686 86342.6361 97711.40198 121223.9604 127225.8511 116644.6071 154808.3405 164868.9486 99407.23327 203651.0373 132534.415 141268.9234 72133.92149 91395.20734 79850.54662 75774.52815 139474.732 102099.3214 93271.41895 136966.0679 97414.07882 122717.9451 263383.5149 117025.8728 88688.22101 95566.38204 487490.2001 100362.3198 338625.1755 129421.8133 180.8587_19 - - - - - 180.8587 19 4 180.9254_124.5 14561241.2 9264345.42 6498681.944 8722967.556 12490269.47 17668701.89 18802172.49 17958667.06 17514173.12 13005292.86 13423382.83 16786669.78 16542971.39 17911395.26 17209783.07 16787200.4 16787838.53 17791119.87 17457813.55 12575889.26 16420974.97 17296986.21 15927755.58 17637862.45 11539345.9 15469926.1 12368541.45 15865139.22 11964889.77 13577584.43 12676059.5 17476059.23 11495046.9 12214732.28 17540119.18 13124870.05 16789190.6 10974258.15 13665277.96 10028847.01 12892884.16 12391597.75 12421948.34 9173193.858 8913888.171 14742130.38 4784356.954 5528186.673 2779150.728 4441433.909 4687976.56 4545918.103 17468711.94 18082511.77 11224868.28 18454744.22 18900477.97 19090627.97 18663563.73 17724112.29 13356170.47 18554814.46 18372510.8 14800693.93 16089842.38 15556833.24 15991555.49 5886670.27 15484117.18 15705554.7 15978000.82 15349435.72 15080639.2 15501658.45 15866382.11 15233682.08 5918251.177 16113969.22 16158454.78 15716512.58 15893987.68 16323682.14 10832606.66 16310768.76 16312553.75 14521898.91 15843898.84 17012711.93 16250204.82 15457547.33 11275402.09 15222248.31 14606429 14453998.69 6221812.506 5986957.007 4224588.652 5544821.148 6051646.642 6069324.386 16203377.06 17275733.73 16887618.71 17660811.85 17340026.81 17369676.01 17058520.2 17476029.94 12875834.72 13520255.99 14896672.37 15887138.49 9655696.571 15089261.77 12310542.63 17528646.84 12634034.37 16714941.02 17356843.47 15054124.97 16198500.83 16558018.88 12909345.68 17304544.19 14925751.85 10418532.82 16774834.52 17067238.23 10084688.1 13577999.7 16229162.33 16209341.31 16495936.55 17100423.76 11695175.67 17015486.76 16983181.62 14296021.32 17348679.32 16445794 14000503.04 14281455.98 5090614.073 5445040.672 6183229.788 3583775.172 5815422.485 6934729.159 14747279.63 15350684.34 9426815.351 16513399.15 15582220.32 16011680.4 16131710.65 11900835.81 16491456.23 22933010.82 15512501.54 11137982.45 16528491.46 14864271.98 15578115.86 16700561.61 15503088.58 15404757.58 15468309.34 15336020.93 11189533.61 19005767.12 15566216.78 13043888.63 12259008.64 15648780.77 13655911.55 21004361.64 20321636.39 14290371.49 18971560.7 13384659.38 10955963.21 12566772.03 9443272.008 14760124.14 11886567.81 8648096.325 13414912.38 2592787.107 2580394.653 6327056.488 17398182.88 180.9254_124.5 - - - - - 180.9254 124.5 4 180.9643_70.2 0 0 0 241257.898 605575.9986 667990.8471 255504.2351 608017.6142 540673.4589 690551.8752 851129.1989 524677.421 287480.6921 560872.9179 416177.6146 761181.8446 240074.7707 508315.9021 407525.9471 545388.7876 195940.2159 347293.0509 239595.6627 447856.1422 858529.0162 358176.2607 433035.4222 586407.3832 355872.0909 519575.9164 406528.2935 424664.8939 351061.0968 440024.8544 174241.7384 439335.673 509064.4351 485429.6116 368327.3371 629400.9816 429366.1656 584856.4321 819556.0985 528416.1815 973777.334 905558.5235 423637.5645 217359.116 0 0 216576.4484 282866.1061 572700.8266 421921.7355 346994.9908 539484.7658 445832.0811 218089.7142 635569.2777 324715.7337 0 365526.2852 453619.1467 441513.8483 655111.6938 37609.36436 381796.1707 570940.7336 329286.1775 398271.0553 454982.0799 458961.5466 451841.2457 404102.554 589132.6407 704078.7233 569016.2272 227713.4886 682095.783 546720.1975 566384.3705 336994.5566 841015.2007 557081.5543 353051.5744 861295.1993 555311.9361 670007.0502 445309.8512 348216.9095 500900.2142 657293.7949 986682.9818 1007641.755 358496.2667 393173.4118 0 0 314326.7095 301427.5979 270031.6344 365942.6962 1099504.988 190754.1605 75585.17666 527791.6402 646164.2059 524746.035 409607.5205 581532.5294 264767.0693 445933.8803 859861.9618 384499.8243 422078.7372 300181.3373 565848.1263 587176.3047 175014.7802 704327.4489 0 332637.1025 584253.9014 409179.2944 442900.5291 978891.9357 289269.685 319904.2472 928674.5561 392838.4767 852785.1358 270014.7438 547322.1299 589057.1215 532644.2073 552429.0494 420947.3989 409787.0244 1016107.535 616139.3609 1104143.608 956960.0016 288021.1061 259421.6944 0 0 182163.366 188131.2491 436173.6427 233229.3683 970693.7252 0 111844.5125 146540.689 454127.3592 195407.6545 456062.5013 705487.4744 378132.6801 236305.8817 910665.2067 733970.1264 1256956.543 747643.6352 511653.0488 683260.5908 453507.78 218195.1843 233639.0312 751969.477 725832.6729 462841.8872 297150.5968 847078.5406 768347.1258 831640.6913 740543.7683 321990.0917 499485.9833 542021.819 595242.0065 669836.6347 414120.1682 647819.6675 359628.2265 801811.4452 826015.1934 201816.4924 209060.5628 0 348654.6855 180.9643_70.2 C07598 Succimer;meso-23-Dimercaptosuccinic acid M-H Unique InChIKey=ACTRVOBWPAIOHC-UHFFFAOYSA-N 180.9643 70.2 3 180.9721_28.3 101238118.7 68070762.21 88372996.06 89373682.6 109354591.9 109076774.4 96922266.64 75626615.17 91840322.52 86012637.27 77599861.79 79230049.18 60568812.59 83195108.71 78985457.2 60694333.08 60106106.7 82012501.02 74530654.37 93584271.31 83698960.39 84989414.62 99924994.35 101688325.3 99050449.18 98425997.82 89155263.54 76821104.48 81208124.26 80410110 82867461.49 87575678.04 73990931.83 82280698.52 85379341.02 88289725.37 83827593.53 95448259 94546216.47 92477657.48 93133834 79922679.35 77104953.79 83806150.86 106502379.7 110939005.5 83480864.37 95834419.32 62319967.57 70906274.76 96554949.36 99686626.59 112255310 92718650.04 95939405.48 84084838.17 91420298.21 91181709.46 88692833.84 92338833.81 103753985.2 103411951.3 106390206.4 103071064.4 91671098.72 96411920.67 79318635.48 88649870.69 77289069.81 85348561.64 80418924.64 79765087.65 112685866.6 111780251.5 77397540.61 71275939.91 71056483.86 85768022.49 79939884.83 80254255.73 73369917.91 76156770.61 77032629.82 71929591.16 76914172.1 56932536.9 77253910.7 75615768.95 89850609.11 70979063.84 87795010.98 71947921.01 96070680.65 99403295.88 94580058.81 91696672.53 65068881.74 70269503.71 79786280.4 89988751.74 105630352.6 113855786.5 82430791.7 88711688.32 75396813.27 92512485.82 90016682.84 87621047.55 83672454.3 93003930.58 63302193.51 87706005.27 84292782.86 75054426.16 87246656.43 81474056.85 89182909.84 81083902.99 83141102.41 91704216.59 121299482.6 122884658.9 91598469.09 86773704.61 53000338.84 65396100.14 94386706.5 77608118.3 67385671.32 55802833.07 81915448.52 79195260.63 75271735.15 88367329.52 75763009.5 92893148.86 83805412.97 85156964.66 91112240.08 91370226.83 105587783 99362146.42 96435455.58 94747400.45 70992087.12 69543539.5 80646230.61 79866286.2 102164442.4 110515798.4 82317272.61 98748382.09 98550397.91 103035586.3 94150692.83 85320013.68 84611159.75 83726839.41 83578803.79 85155485.53 90516998.67 75416705.48 84379706.15 86163710.35 91661517.69 81812350.17 81580419.56 110852565.3 113716961.9 70761772.25 61959785.33 93820335.62 102023696.5 83934310.73 79467863.84 68505817.27 78178968.11 94434800.2 48859152.21 80311063.1 98019320.87 82605836.7 83823262.94 101342417.5 84070887.59 101036700.6 99786845.6 72157679.53 80279204.03 67125776.97 80011943.43 180.9721_28.3 - - - - - 180.9721 28.3 4 180.9995_172 284121.2547 924276.0465 486402.1976 298483.5139 0 0 0 0 1000388.072 210190.3473 757345.773 517938.9861 2619025.473 0 950073.7981 0 675797.9855 1623944.131 569138.0083 566416.1057 496693.1945 776750.1523 222349.2516 880444.5661 0 770944.8775 1681869.607 1015380.537 0 0 438123.7916 0 2398108.036 3169552.878 566917.1477 1333617.467 0 0 0 922301.2122 350807.6334 790394.2039 816673.5993 478418.6437 1083881.833 748754.2502 2049703.549 2398288.771 1476644.864 2134772.697 1562592.729 2286459.317 392273.5538 331297.9576 580544.5432 270504.0276 571091.472 581226.2241 585032.5645 277632.018 0 0 770690.0316 220052.7155 0 451757.7566 724742.5595 246164.9523 591637.801 362768.9779 689124.1111 619635.4121 417293.5686 237613.0446 252020.2903 1310883.887 957888.3251 464525.8042 436909.0743 413297.4055 931941.4417 349901.57 306899.3155 575142.5057 513948.4157 795355.6119 899030.9326 901003.8033 445838.6501 268898.1969 404875.5065 297144.2088 917763.5651 719963.8721 1439796.727 4792969.58 8052132.251 3633424.216 2193685.767 715267.4866 723928.621 625228.1785 835015.3001 896879.8131 2125157.253 785763.4513 742237.2571 0 242291.7212 2770132.965 631262.3156 154204.9447 323034.5917 330825.4478 1271559.971 374754.3012 514216.7164 75174.03595 752254.9378 272241.1071 400526.9727 119348.4322 227204.2029 155825.5273 750482.6781 1131222.304 315429.2915 1192578.171 0 2358776.326 576561.592 1341816.298 2085503.331 886746.8204 588429.3912 189543.5292 420411.9004 217153.1096 280987.4044 237048.2942 409284.1485 391764.513 4160881.582 2648307.052 4876128.851 4632805.366 3307052.458 3279585.363 496976.3982 430041.1607 296018.7221 0 1605098.947 0 2428764.767 260339.4648 656000.7179 397568.1103 400643.9005 0 0 698285.859 398046.9092 275708.4362 259895.5947 2194968.647 200643.1418 96386.30526 485360.4761 588012.8484 430578.0235 796909.3793 1438648.366 493001.0738 544911.186 807518.2586 345512.385 1106288.604 738099.2088 294536.5092 1954978.306 263217.7022 749862.7852 1168124.666 477555.8937 517492.6289 599271.9961 3064096.33 1901377.768 4548407.688 3515752.797 180.9995_172 C11496;C11498 (R)-2-Hydroxypropyl-CoM;2-(R)-Hydroxypropyl-CoM;(S)-2-Hydroxypropyl-CoM;2-(S)-Hydroxypropyl-CoM M-H2O-H;M-H2O-H Multiple NA;NA 180.9995 172 4;4 180.9995_19.9 51031.34969 0 47436.10225 0 0 0 0 0 24775.61867 0 0 24340.05518 24325.98729 0 0 0 27286.19579 0 31541.73224 0 0 227170.3388 0 64647.62345 25244.18759 0 50235.97289 27105.47753 0 0 49062.56665 0 106733.6976 260575.8039 0 89985.33454 359044.5345 0 0 24833.33308 25241.48222 0 25166.27313 0 24890.86714 76801.9189 223031.8544 35910.89394 71622.41071 105311.5609 284528.7701 499167.4129 0 0 0 0 36135.2625 0 36900.70452 25363.47904 0 0 32091.47263 0 0 0 37306.14707 0 32046.99642 0 30080.69674 0 0 25819.84362 25273.72089 63488.77605 43805.79722 45152.65287 36151.86051 36523.14017 45568.40875 26605.42885 32617.45215 32585.86759 35222.21104 55475.00102 36494.93968 43756.48664 28694.84383 0 30270.52636 43411.63487 33776.08964 29776.13139 230385.7529 167831.5754 288590.6083 434141.4065 191145.2949 169512.2336 0 0 11398.15896 21421.09544 98031.92391 21131.89074 17396.97937 0 82441.45326 105758.8684 72259.70627 0 12117.50408 17525.08192 48152.13436 0 12685.83027 0 193141.3115 18923.43934 0 0 33389.86163 0 69070.66303 51784.38036 0 66614.9439 293627.3398 176992.1395 308127.4491 37030.81585 71434.71664 47703.43167 104405.4271 10826.85364 22717.70414 19064.37507 0 6959.027267 28343.21675 18920.46021 439947.5001 428894.0141 466961.3272 397365.5569 198853.8836 219385.233 0 0 0 0 18859.32388 0 62310.15354 0 34817.12866 242339.8923 4840.54456 77038.84855 28744.49883 62706.01881 23879.27828 12139.58845 0 188302.5983 0 0 0 22730.63551 0 37017.63815 64923.3765 57721.10866 76523.83282 92925.62132 303638.7598 26544.79805 66785.97852 17131.77702 177935.1606 4342.781388 44196.04894 81726.01733 43588.70509 22832.53342 18508.20743 472544.3746 395172.865 358852.4625 560305.6964 180.9995_19.9 C11496;C11498 (R)-2-Hydroxypropyl-CoM;2-(R)-Hydroxypropyl-CoM;(S)-2-Hydroxypropyl-CoM;2-(S)-Hydroxypropyl-CoM M-H2O-H;M-H2O-H Multiple NA;NA 180.9995 19.9 4;4 181.0061_78.2 375473.8655 0 0 564503.1038 507806.9255 551445.2087 202840.4966 196351.212 280382.7739 295487.0889 342171.6388 176167.8541 283322.0651 127463.8093 248366.9097 310469.6982 247788.3243 284899.8936 264382.0862 287893.7591 361832.6761 178063.7114 319821.9663 152125.6502 600243.672 617763.5086 226207.2817 217452.4344 277557.4612 287312.0345 148969.2688 183440.4988 258179.4381 158324.4346 247831.7906 276359.2388 208034.9668 285888.753 185300.8586 313069.4689 279417.0965 287743.3173 178849.7278 316834.3792 442122.7512 421893.7536 0 0 0 398054.9914 396470.4204 222817.2241 217971.1855 250498.966 266817.792 260516.0619 369938.1504 177752.8253 217825.3866 229270.3928 276286.3665 296803.7 334217.2064 212870.7299 292265.7608 316791.938 224469.0548 301580.8078 244461.4704 297642.1482 301763.3698 297101.5642 402613.192 325044.4074 268405.914 364808.6604 210963.2289 267488.9266 320342.4967 186336.9978 301095.7862 308772.9974 245860.9729 330149.0406 220855.8317 283803.7838 205955.5165 292713.3928 238651.6551 211193.8335 359617.1327 349973.9337 594649.5849 572249.6072 256726.9611 227946.923 217960.9503 0 152325.6528 185020.9244 226701.5466 311149.6046 217157.2275 275496.898 284419.2865 259302.0171 217451.8263 347342.4982 240209.8016 257671.7969 235344.5403 267931.7744 267854.8604 257239.6472 259241.9169 303165.9254 229735.8956 276219.5325 257438.5505 269548.5795 180614.6432 225508.4844 323628.2844 311621.4634 285921.7937 286321.389 217378.1319 356565.7459 359110.7068 294036.4056 347346.4334 297595.2012 340193.7838 243879.8542 184472.5093 283464.4789 358046.4309 249536.0783 318619.5694 289747.4631 482736.9971 384835.0606 688626.2707 447621.6157 261505.6943 444399.2486 0 0 132123.1795 281023.7364 366387.7581 248181.0689 234360.1257 269654.9985 279210.112 397498.723 366589.045 337796.1698 233893.5576 244960.0248 340833.8544 421873.2716 291798.3716 214041.7234 242497.3807 414317.4112 304085.722 171462.6253 0 309372.2827 318846.1553 244458.5096 240939.9603 0 359585.0782 354682.4831 413123.7595 309807.3075 0 310261.3944 298686.6041 330002.4867 271758.1855 349686.8466 509848.5765 433261.0716 133045.423 0 0 0 251436.1524 181.0061_78.2 C04646 6-Thioinosine-5-monophosphate;9-(5-Phospho-1-ribofuranosyl)-6-mercaptopurine M-2H Unique InChIKey=ZKRFOXLVOKTUTA-YPLCUDRINA-N 181.0061 78.2 4 181.0085_143.4 780931.9261 444557.3071 344180.5684 420980.1847 342780.6351 403412.1327 389395.7244 343648.43 351373.2082 232190.3479 374832.9093 406838.1683 353472.5234 139628.4415 183185.8987 186137.8049 350489.7415 309447.4862 412067.8607 201281.177 358229.7237 402935.1963 468884.8031 323718.8531 270088.6594 290279.0426 443169.7709 487505.4366 263302.7838 230907.368 402795.32 274627.8584 240724.2103 245519.0696 312691.7761 134742.1246 301201.3293 179844.7713 362652.437 422466.6635 322469.322 356166.6641 282462.3389 359487.9094 373407.948 340674.0688 225509.3796 241088.6374 310127.4538 347994.1147 381576.6109 329636.382 450955.6578 239762.0581 382105.659 520763.123 122843.4109 206642.1825 151678.1154 197709.2563 375270.5391 537569.2976 158936.1179 437755.9467 223343.1801 279063.2562 412307.8619 349737.8384 418499.4648 271212.1504 326823.4909 376495.0997 374231.0268 294004.3186 402181.2165 237684.022 408002.3275 348809.0386 457322.8193 316142.4916 332528.3536 406345.5924 383479.8793 402718.9635 453904.5674 427718.2668 361744.2258 378015.0257 376273.6745 376988.5616 331310.5149 320357.8743 391100.4657 342637.9967 287176.1182 292854.8844 245742.7139 191494.5729 183341.085 304301.1101 397486.8392 316879.8957 272376.0411 466812.0493 447313.0809 387951.474 352065.3316 435251.9852 344234.179 358645.7001 400629.4792 397613.8197 244284.0367 326123.257 542678.557 414557.2404 372704.0404 315760.2049 286510.4669 330673.9931 490945.0367 516137.052 340414.9948 396951.156 236080.168 399981.2101 333086.6235 332238.887 213990.6935 242741.2488 496489.5112 331524.3001 138038.8467 216379.6757 460552.9879 141336.7423 447844.6513 484369.295 360588.9652 399401.3151 345580.5841 326165.4125 68488.97859 142246.6838 162900.8154 128884.3068 256412.5349 296361.9352 347296.751 250202.5611 446566.2932 368526.0018 281251.2903 456833.3029 397046.4442 344825.0705 386236.5461 522459.7253 533627.1166 506636.1833 461389.1579 434196.8734 442264.2166 383891.7549 291676.7216 432218.6932 406924.8082 260559.9889 470585.9672 259100.003 207456.4692 237142.4688 211350.5247 0 219551.9754 540413.2206 0 0 0 224775.8983 234437.9048 175210.2705 263658.1375 274961.5358 0 387371.1409 0 185094.3331 0 378324.0153 191779.9515 181.0085_143.4 C11072 THTA;2-Tetrahydrothiopheneacetic acid M+Cl Unique NA 181.0085 143.4 4 181.0134_128 382374.9828 373816.4269 144450.5477 287742.5253 340636.675 418643.8516 375550.7414 391803.4864 353758.794 311306.4593 365304.6124 428521.6306 307679.8166 355664.7261 333076.4312 231756.1195 248949.622 345521.8468 316959.7245 265549.0905 463254.3126 307612.8439 261369.2252 579112.2397 274079.7411 165882.8655 399254.5507 403629.7531 430332.6846 357947.7286 579074.5676 321634.5601 493623.303 448904.709 414246.3249 312247.9144 173319.6283 243885.8563 48391.08292 329876.042 278342.9734 283230.9358 309719.3453 286268.7766 407047.106 215158.0464 277708.8255 240529.1974 248613.3632 335388.4443 402130.3047 366282.7306 454033.7405 362733.3253 276732.9177 413114.2991 313116.7615 354915.6441 427599.6459 349617.1151 389482.6466 304861.7254 254887.057 547001.9593 384910.0853 574968.4224 370477.0791 412065.4162 389092.3096 411454.7754 393285.1796 296677.364 431389.4633 502792.7458 263449.9271 348860.3936 339350.9563 158357.9003 298026.9837 155856.7864 354046.2571 240512.8971 147654.3866 226433.8555 182183.8341 227871.8925 258277.9618 237359.4473 209030.4439 321512.5555 265648.8255 209012.997 417191.2507 414442.9234 365053.1691 310256.0645 420392.0141 335688.3147 342644.697 285069.8923 161726.3446 283554.412 170321.3077 334541.1013 345039.4663 211560.993 270120.6012 414211.9195 339089.956 293208.3148 273657.0668 467385.1072 284108.8813 195570.3479 527815.3596 384767.809 441653.3201 553091.9854 305225.2635 220939.3853 237273.815 327524.7204 295107.2341 307873.1301 240238.2256 183235.1311 396963.7189 394884.804 532456.9707 236327.976 310089.283 443601.8934 479684.4629 443822.9225 305396.6387 503131.478 194058.3158 477797.2674 286174.693 278907.2838 238389.9947 351988.9522 436730.3366 305106.9905 255183.3788 286409.2429 352211.4388 187494.9308 442229.5874 574865.2692 362998.5967 353406.4989 381182.7643 350013.864 238739.7035 518587.6736 452802.885 355177.0635 340116.962 299822.0515 358548.7387 189832.4739 446957.9612 349688.1 318738.3888 324025.9257 228992.0063 395010.5046 404434.214 243224.376 353014.3032 322214.5074 270259.9457 384262.4242 312711.5773 312126.481 276450.8827 178927.0179 137451.2574 477051.1654 130615.1869 282335.2391 400642.6337 295837.9259 284717.1885 227438.4992 489834.8267 243216.9157 401753.4996 304525.2026 409690.4889 181.0134_128 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 181.0134 128 3;3;3;3 181.0169_51.8 358589.3311 1514637.647 438672.4047 678598.4788 331851.4946 1544213.165 159193.2319 186550.4072 227235.604 200089.1092 253288.1092 298190.6342 0 203404.2291 1384787.188 200701.7867 181272.5504 201621.9649 228320.6087 174475.625 251966.3987 241552.2748 185192.1375 309361.0393 230854.0419 128040.709 102257.1313 1135568.554 105717.5588 260058.6995 179706.0787 109956.8846 250991.6915 198958.5603 263792.0822 210787.3421 240876.2382 273881.5103 0 217145.5562 252805.7128 339978.1858 300245.6988 358238.9199 403631.587 424205.779 1194933.677 1200705.084 1222962.551 280943.7423 325310.2701 479695.8354 417348.6035 634249.8556 235039.0433 293175.4595 405480.697 263595.6717 252846.4688 259770.1873 308966.8066 285917.4285 344636.5725 152635.847 260444.3779 218036.4165 174622.9204 225654.3621 272360.8915 337440.1352 176049.9633 283010.6541 455395.6612 667621.3625 235627.3367 329643.7164 237630.6141 259597.2799 213175.7138 256656.3692 326087.9825 154579.386 213243.6152 369050.8433 217738.0955 318175.4264 171462.3505 246686.734 100353.2382 307279.6604 261715.5816 229329.9439 233892.3256 156826.4407 3468955.278 838471.3524 1885355.774 2090408.366 870925.6218 276627.9893 248182.6958 1549809.481 321621.4545 290444.8642 219202.1843 200492.8015 210056.6986 238473.5169 120289.4343 334923.8867 197069.9637 223278.79 263411.1281 207426.518 215899.9303 197555.7858 183517.7921 249558.8045 185999.9307 123581.5186 191910.7184 452898.3278 157556.2353 228439.4881 0 254309.808 227968.3394 274917.7327 274876.4727 340685.6153 280477.665 197966.0614 286151.4981 238893.3812 295712.7802 254083.1685 256883.9099 180741.1675 266268.2388 306683.5857 269830.8377 195780.4429 1338416.41 1780768.226 1447843.781 650907.676 439457.9062 1056708.134 190153.803 101442.1792 289539.5786 647025.8076 279973.4047 186737.1432 167023.9752 212357.5539 186344.9317 220786.551 242528.2499 215720.1564 286298.9011 313851.9598 312753.4518 223281.4742 238830.2553 301579.3684 212605.3495 645128.6716 1643444.381 133640.2222 211437.7902 231842.2607 734485.8267 131410.0616 184186.979 469269.5352 220272.02 255447.9509 0 154286.5697 174250.69 236160.9281 220884.4066 108937.6024 333969.5714 150393.2584 1197388.182 592753.041 686780.828 2389116.666 229232.9096 181.0169_51.8 C14473 1(2H)-Phthalazinone;Phthalazin-1-one;Phthalazone M+Cl Unique NA 181.0169 51.8 4 181.0374_21.4 2822669.419 658327.9945 3918900.099 1185989.799 782751.9186 817913.1783 379986.0801 683219.902 1960653.28 961365.9441 999596.3177 4663968.722 9310334.921 757820.7023 783053.9584 1967679.485 4662216.958 328705.5052 623166.7348 924616.2038 1251542.845 1179624.118 6259005.489 1487399.623 841164.8653 575354.0738 5303197.434 839498.775 1542798.22 1689070.808 3198652.157 801136.7 1684708.869 2805175.302 1138482.202 3271221.329 3370585.359 5601764.59 3896128.517 1389555.535 3374886.15 3352143.798 610506.5982 1575601.285 2315020.521 2437218.623 1620174.494 1736702.043 250004.1538 1188611.336 1212875.58 654240.8296 1035975.869 1619127.185 1221577.73 1352807.616 1358914.508 987363.599 1047662.191 7271999.491 1187558.041 3642343.204 2403286.631 2690119.529 2724541.824 1211293.193 1793142.48 1545125.331 1581869.047 4546867.724 1153381.548 870949.6018 1543171.634 1063730.884 2763461.893 1144531.721 1063165.28 1991237.178 887729.6189 2580355.861 3116292.78 2208116.447 1893322.83 6760542.951 1143919.173 10794348.49 3117752.266 975943.9421 955720.098 3917221.811 2646732.983 3576355.973 1433374.062 717546.7392 414728.6032 743917.573 972831.3276 954909.0578 806667.7474 651975.1186 1488742.651 799336.5034 1475962.275 934534.1067 8072151.295 1018679.86 2943718.475 1049499.593 1167997.418 1834054.09 6525848.361 1966016.777 1295081.132 1181374.698 1808497.747 1227103.204 1620156.045 1403077.454 1526258.812 1360499.223 539389.0175 512849.003 2920005.155 3798988.545 6923013.694 1204182.229 4686139.019 1134963.177 5023713.638 6681532.89 1191127.942 3799855.833 4931909.534 932226.7266 7146999.73 828221.2228 829316.5744 1229976.334 1317436.65 833783.2109 721142.1511 1909153.714 580595.0467 581222.5154 871480.4118 800041.4821 552876.5595 588540.2073 348406.3399 751728.9584 732084.9606 801667.0486 794594.3437 659224.7896 1282656.713 2958599.486 1775228.692 6596177.229 2963893.092 7105408.713 1494596.127 1910882.445 1308569.412 2500216.671 2264259.215 3627304.724 1031912.359 866047.8137 303966.8378 1600454.768 1735800.639 5845859.649 949734.8866 1455550.272 3813709.146 3050944.814 1328744.648 2669474.448 7115139.041 1292189.613 7673825.764 4802459.485 1458530.273 1244060.43 4000268.733 1420970.335 792288.0891 374746.5612 596453.2578 729875.8887 1729451.089 181.0374_21.4 C00303 Glutamine;2-Aminoglutaramic acid M+Cl Unique NA 181.0374 21.4 1 181.0498_31.1 6293142.135 5354906.011 5703763.586 5707860.996 1502109.655 1941881.862 1407444.734 6131508.796 14622489.79 2204309.678 6743543.222 6538555.614 69475039.66 668585.9878 11471975.65 6947247.416 13696307.76 6206460.69 2351107.14 5596454.799 2308839.994 4139595.261 6809339.617 5790105.135 1524456.043 2002372.096 10113726.41 1980153.356 2449644.58 4174452.147 3389561.214 2761605.596 14872138.87 4781895.426 1762535.731 6339789.686 14143659.72 8073470.961 2602002.9 6269963.619 5009188.178 3126773.031 2007817.647 1866651.79 1709255.553 1354364.158 4579334.051 5397612.101 6431138.445 15507614.83 16691433.8 14091362.67 0 0 3202284.62 0 9895212.448 1449315.52 1219527.499 20409766.11 1805732.349 5091165.649 4069398.406 6889209.568 0 7217688.249 12428608.08 7314469.016 15504583.81 18622816.19 754303.7296 3369817.898 0 0 10380982.92 0 3752924.273 2362080.053 4546968.182 6437930.971 11381564.93 2435215.946 6444675.917 9439674.723 0 34041411.68 13886742.43 5310981.939 14386106.37 2723584.615 8691798.302 6712140.488 0 0 9855587.309 10983687.06 8614809.618 5619695.908 5839877.904 5759174.652 3259150.269 3058088.68 2683038.825 3394797.369 30552553.13 3739446.3 4528507.776 2792230.295 3755701.596 7900005.772 11210874.99 3563079.514 2718280.726 4036902.764 3661806.785 4513691.683 5213621.412 4544091.776 3837823.69 2909657.659 3045584.622 3079864.976 3003260.142 6677981.391 30227373.03 7903314.051 3711897.605 3665457.879 8960740.831 63693258.52 3670084.233 6974083.42 10603716.26 5066354.096 7985568.493 3196292.356 5030756.497 3852374.672 1599028.844 2892716.731 2736039.427 3021990.57 5133019.344 5144160.656 5563659.827 15268180.59 14046041.12 15241365.94 117879.407 364536.7288 0 4104365.119 7345874.701 5489899.256 7231593.947 0 5348406.604 1134395.457 22765733.32 11162430.51 6059931.975 11160743.15 0 4345248.692 1749574.621 22032978.38 697191.3427 0 0 0 17880649.78 6855084.244 23131146.31 8283327.811 6004582.935 14719671.32 2597975.139 10097890.16 797283.9794 0 8142640.856 0 5169673.8 3674893.582 6262005.095 0 0 11902383.17 12887828.19 14255349.33 14908168.38 181.0498_31.1 C05582;C05582;C05582;C05582;C05582;C05582;C05582;C05582 cis-3-(3-Carboxyethenyl)-35-cyclohexadiene-12-diol;(2E)-3-(cis-56-Dihydroxycyclohexa-13-dien-1-yl)prop-2-enoate;3-Methoxy-4-hydroxyphenylglycolaldehyde;3-(23-Dihydroxyphenyl)propanoate;23-Dihydroxyphenylpropanoate;(R)-3-(4-Hydroxyphenyl)lactate;Homovanillate;Homovanillic acid;3-Methoxy-4-hydroxyphenylacetate;34-Dihydroxyphenylpropanoate;Dihydrocaffeic acid;34-Dihydroxyphenylpropionic acid;3-(34-Dihydroxyphenyl)propanoate;3-(4-Hydroxyphenyl)lactate;4-Hydroxyphenyllactate;p-Hydroxyphenyllactate;2-Hydroxy-3-(4-hydroxyphenyl)propanoate;26-Dihydroxy-4-methoxyacetophenone;4-O-Methylphloracetophenone M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=QRMZSPFSDQBLIX-UHFFFAOYSA-N;InChIKey=QRMZSPFSDQBLIX-UHFFFAOYSA-N;InChIKey=QRMZSPFSDQBLIX-UHFFFAOYSA-N;InChIKey=QRMZSPFSDQBLIX-UHFFFAOYSA-N;InChIKey=QRMZSPFSDQBLIX-UHFFFAOYSA-N;InChIKey=QRMZSPFSDQBLIX-UHFFFAOYSA-N;InChIKey=QRMZSPFSDQBLIX-UHFFFAOYSA-N;InChIKey=QRMZSPFSDQBLIX-UHFFFAOYSA-N 181.0498 31.1 1;1;1;1;1;1;1;1 181.0531_194 780210.5664 399750.4725 305790.0738 655796.097 259130.2603 813800.2633 606547.3632 595356.6006 288511.4173 318135.7419 312477.182 513483.8204 521215.4822 112301.9745 361594.2234 624816.3799 428185.9154 612979.2297 488734.079 351160.4814 518420.4591 690013.93 570178.9293 360873.9869 554278.6904 740967.3639 751370.2186 505632.5404 919108.1076 627551.0323 564679.0179 607481.5647 525777.8224 792974.8983 596795.1081 388578.8039 532418.5996 555129.7769 476634.3864 721540.3528 944939.7481 610904.4431 863627.7134 679196.9042 1004419.491 694212.0805 194944.6918 110858.1319 509544.8427 650694.9934 162571.7154 599628.3659 939441.6834 453832.8306 1060773.899 837963.4646 570069.7782 764314.2333 1138367.667 591057.1402 580040.3442 800822.6035 643920.3951 380484.9159 480071.4509 194144.1589 159862.912 323798.9912 708070.0772 643854.2821 410785.3704 678209.8681 457124.464 558716.3239 369221.0341 656179.018 342887.3575 812920.3617 257348.7608 685515.8075 341673.8647 640957.1938 467060.2979 303132.14 274107.9399 526874.8586 679304.845 494313.158 731514.2823 446420.2574 479182.1249 566536.8477 434646.3613 513254.6742 408210.6208 631939.0201 459176.0986 581640.5957 659619.9682 641078.325 630068.7249 567981.0199 736500.8366 700548.0193 559202.732 657513.7872 436100.8781 652415.3713 517751.1568 0 304970.744 86881.02434 321290.8204 479682.8029 497976.1328 431580.5607 501453.2999 638588.5641 518114.856 567528.8323 748058.5193 203452.2749 403093.5176 619629.4269 390445.9067 291570.0067 708251.9717 674215.4945 612912.8809 538140.5324 60829.94738 750452.775 493419.1726 646070.7107 515933.8302 589000.7295 754821.8434 325045.5373 787796.0694 741718.9263 870544.8523 453431.36 558135.0234 790396.5383 692228.1561 709072.7018 230010.2587 562465.5339 585170.4627 824328.205 574347.1288 803492.7727 691596.4814 621024.4628 784322.2425 545720.7278 760315.8081 273159.4959 581838.9781 760312.8674 544345.2825 531532.3004 887090.35 569360.4047 570221.2132 628612.9377 566518.35 814394.4574 522199.1022 468523.3399 469951.5091 709511.2983 755642.9074 791056.6306 507646.018 861147.8316 717791.6969 848063.2473 466987.6221 732075.4896 435003.6896 896056.7908 487877.2489 509037.4274 0 712969.6565 927316.451 449005.1673 612336.976 368684.8803 470917.7657 181.0531_194 C19230 Diisopropyl sulfate M-H Unique NA 181.0531 194 3 181.0594_32.3 3327896.737 1278012.167 1526210.322 1781565.504 2708598.735 2725648.696 1973412.792 2221410.122 2798988.714 2783932.765 4276193.104 2343051.688 2576234.237 3586845.116 3283021.674 2305324.455 2708882.026 3027994.279 1516769.466 2783460.218 3005434.829 4783947.453 2306819.519 2340742.941 2252097.501 2381749.525 5141059.254 2868473.008 2342711.738 2941704.752 2949606.047 3168028.694 1254178.945 2749514.548 74619.58456 2498389.746 2564055.99 2990971.863 1971766.738 1837241.219 1024642.098 3166324.499 3165058.441 3022850.843 2261417.327 2438200.36 2127124.077 1937574.857 3345884.08 2986253.02 0 1059840.067 1214700.081 2669616.905 1769921.636 1729917.804 840782.2236 2965348.898 1372002.07 3603094.581 1862326.215 1824813.577 3995203.218 915482.8099 4802394.811 3382389.176 1731698.588 2598365.83 2240659.447 2191544.638 3081134.684 3959878.908 6140673.357 2855766.819 1972431.34 2168061.053 1615678.187 2407474.377 4819195.286 1324349.428 3327353.512 2687827.701 2643104.641 2431620.793 3180897.673 2699517.156 2796203.558 3424401.191 2070104.114 1979755.625 4132706.898 1739848.787 2231693.178 3187964.373 2800219.43 0 2194470.611 658891.6696 3488151.97 1633153.216 3157253.835 1566145.573 2655086.395 3234653.86 2117333.66 1789251.426 2736778.668 3047897.69 2382202.602 0 0 2733477.484 2659159.063 3102695.605 3647859.642 1790774.292 3652958.067 3458838.688 2744527.816 2716705.074 3521480.758 3853850.51 2719205.995 2427122.195 4355910.131 4243457.993 2040611.691 1112334.916 2586738.409 2792289.724 2550098.187 5238548.456 1554221.259 1920337.671 2940369.14 2362822.438 3144977.878 2788205.228 3534774.586 2180693.207 2248547.237 3534191.538 1484139.897 2539376.239 0 0 1465825.83 1417668.92 2612240.945 2067135.454 3534098.131 4291821.708 3174576.046 2465004.984 2726738.009 1537777.236 2599093.935 2826051.326 2323382.98 2641386.058 3652693.008 3405337.148 2527100.95 1719594.115 2181606.827 2571444.345 2705939.629 3412115.679 1845788.978 3344073.456 3603748.446 2932065.085 2036276.102 1899274.533 3909320.837 2283083.31 1924627.428 2181142.011 4088858.43 2564407.208 3110159.046 2170920.804 3997115.52 4161088.218 2931446.12 945271.0474 2087561.305 1539049.309 1465143.65 1465979.642 2654894.778 181.0594_32.3 - - - - - 181.0594 32.3 4 181.0628_24.9 28476015.77 20955543.61 26652618.02 26371499.05 67687862.75 56342149.43 20084579.59 17201940.41 26027486.2 26617470.17 24070293.17 16878810.89 17757219.18 31222440.92 20634299.5 22938423.5 23283204.63 25455230.71 18150515.32 25402736.28 30665827.05 27496350.59 47999350.2 34466169.29 55624943.87 53662828.05 22103914.74 25048657.19 31842893.39 26750619.11 28741062.08 29867200.04 28227784.04 29283176.03 29975808.73 27164809.76 30630212.42 37755499.01 28555534.84 35760842.12 36914132.47 36095211.74 27423094.32 31283429.3 55961821.56 54276233.35 28850457.37 27912929.15 22598774.2 36464370.04 69775385.02 69955133.1 39336571.46 40614871.18 25010689.59 23582599.25 26033025.52 24701173.4 24375364.15 24879258.84 24062151 25818942.54 28260942.63 24318344.55 23583949.11 25846497.34 22760485.47 27268997.9 22427992.13 25058802.1 25507604.18 27230132.72 40693547.42 39033837.68 23944737.05 25911142.09 24929822.22 25263652.63 25551431.9 23194737.42 23890511.71 26567529.84 27743775.99 26226568.81 26025616.71 24600062.35 23574533.01 25737960.92 30197266.95 30535765.78 31515037.7 29317467.97 39565413.99 41058166.91 68372281.62 65133338.75 34945849.91 30996550.46 51604650.48 52733846.73 47534666.55 47116533.01 15263185.85 17038929.93 20791623.63 25425405.65 20333865.15 27008408.42 24017731.82 12910939.58 17160724.69 21839160.12 25318583.16 22325079.71 22845185.75 26023931.31 23812911.66 21086556.74 25522444.02 20966496.39 51419935.19 49988881.63 30240703.26 27551101.5 19476047.5 23119434.9 25389746.15 29697469.07 25855272.96 20944632.19 32535158.33 25280280.58 27769734.94 31705964.1 34303640.08 29054502.78 30274678.17 38048795.77 35394040.01 53880235.23 49612593.83 42379565.17 57654272.44 56095503.74 33037804.62 29021204.2 16722362.6 18070176.95 51109057.77 43020383.94 22725075.88 18773787.65 21701311.98 20375655.25 33139791.06 30396513.85 27441024.02 30331871.38 20160224.4 15974457.99 39330034.33 33733807.68 36089112.9 32148528.45 22018420.96 32518081.7 22071771.54 44832206.2 46530848.92 35457378.06 32952845.63 37576793.8 32626663.66 24704306.15 43082720.16 39652705.43 38785370.89 27365485.29 41211539.85 33390347.65 39769489.6 34392568.32 25522111.37 32149129.34 35425828.54 53225699.18 52630827.41 20297997.78 20787699.03 30478829.98 22169700.85 181.0628_24.9 C03113 Diisopropyl phosphate M-H Unique NA 181.0628 24.9 2 181.0707_26.4 0 0 0 0 49714210.51 48043269.76 5938728.229 2949277.452 0 24642001.84 47829988.95 64466526.81 85785859.19 94037221.2 17033300.24 40643744.98 16631065.34 0 7230603.03 43242360.92 24149240.43 0 29640748.48 42765201.74 47918546.61 43739967.51 853323106.2 74533892.23 0 60272345.49 42100260.4 24318728.88 17463912.79 52821596.06 0 108252131.1 99673654.81 50389660.35 3549512.01 20671063.24 5367803.565 24825674.7 1682830.563 17030767.97 44489449.2 49198451.74 0 0 0 0 0 0 19004800.37 14415003.09 63858089.24 3699649.552 0 9620463.129 0 230571153.2 21058869.56 43290589.65 57783516.53 55820242.67 4856884.983 12409173.05 3228296.029 90878238.02 88536610.3 131489097.2 27756961.64 44265859.14 26305451.89 20014404.26 96547986.93 25878178.49 24400224.91 31247407.2 68579609.67 112623143.3 26424102.41 60264988.02 68106268.82 127050212.6 0 98467356.88 67195972.48 82328343.44 81116660.5 121789299.7 46709695.44 98624595.46 63451167.17 68606153.03 0 0 0 10666673.84 10486297.04 10408592.84 20372251.53 20066054.14 34214038.66 17761280.35 30300225.5 16014750.61 26867702.57 17110279.78 26160036.33 1190894741 16979001.2 26996641.79 26748191.26 21646069.71 19673753.23 21049334.57 29148976.73 28307753.95 18677724.91 27616938.45 21093189.93 19798857.66 21545238.84 24802562.5 22993489.57 24704897.19 19577722.29 14048853.29 34543495.47 25660344.56 25047074.21 27225323.44 31262711.9 25473494.61 36856099.77 22814315.89 28932981.74 23415656.31 24366155.87 20766874.09 24960185.58 24878594.33 10373277.63 10315167.78 10775740.67 0 0 0 23405814.96 7207268.185 11230396.96 0 26068080.38 20619090.49 115973089.7 76192190.31 40478750.54 126545285.3 47184232.42 53969378.51 108452861.8 69073416.3 69541300.92 14315277.1 20676927.81 99947987.02 0 9797470.919 4990771.683 55134955.1 27610474.68 532832770.9 0 34691420.15 37264487.27 90328610.22 55711369.72 60588280.38 21858363.23 88738398.77 52231168.73 70667140.89 53318944.99 69620813.62 84622839.49 54392974.89 55499112.26 0 0 0 0 181.0707_26.4 C00392;C00392;C00392;C00392;C00392;C00392 Mannitol;D-Mannitol;L-Glucitol;L-Sorbitol;D-Gulitol;Galactitol;Dulcitol;Dulcose;D-Sorbitol;D-Glucitol;L-Gulitol;Sorbitol;L-Iditol;D-Iditol M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=FBPFZTCFMRRESA-KVTDHHQDSA-N;InChIKey=FBPFZTCFMRRESA-KVTDHHQDSA-N;InChIKey=FBPFZTCFMRRESA-KVTDHHQDSA-N;InChIKey=FBPFZTCFMRRESA-KVTDHHQDSA-N;InChIKey=FBPFZTCFMRRESA-KVTDHHQDSA-N;InChIKey=FBPFZTCFMRRESA-KVTDHHQDSA-N 181.0707 26.4 1;1;1;1;1;1 181.0861_145.5 410716.5302 389093.9429 271308.9943 542969.8909 115233.1483 541031.6645 157384.3831 317080.2002 254191.6362 127810.588 129269.9938 261748.1517 248298.5648 294924.7099 249801.6736 301732.8121 212296.61 243028.5337 163303.9495 139860.8606 312282.9806 116557.8944 270598.548 224553.6523 170690.2965 236427.7474 253386.6823 234439.2626 244466.6343 273322.3352 223161.1667 110899.7264 215004.828 329448.1388 76070.6499 348883.3928 248885.0039 391883.0113 137660.9627 189199.3209 179629.7377 139185.1036 293688.1892 186673.0165 285086.8997 196136.3468 334233.6132 358451.3371 215775.0928 276536.9403 334168.9737 181586.3768 231615.4638 319003.3385 181643.5682 322950.1866 248750.2096 166148.5232 172145.6363 220503.072 179070.9121 290940.2359 199418.283 395014.5906 208860.3015 418090.5362 267752.4635 250646.1537 86138.02419 243689.2468 225938.1754 241873.1791 316143.7667 222633.5329 173557.2104 90890.34495 507337.6118 182816.1524 208070.4846 321678.2363 171551.3566 190837.6507 259063.1994 243784.1399 287444.5292 306069.4474 206859.2403 238600.8066 227677.5619 352626.1516 167323.983 197221.3651 171393.8405 316770.636 355148.9649 219177.1253 382986.4968 253390.2717 320929.9569 601038.8345 127550.5321 45639.14876 288546.9375 233150.0251 89320.73785 112654.7405 195159.358 263832.4145 423795.1486 296930.5236 267596.5671 180266.6223 231947.1311 113656.7064 229369.4468 296478.6266 371521.7876 404563.3618 235211.6378 300620.1877 78549.69958 151824.9999 120554.3423 262781.5536 188184.1777 208013.7825 190016.977 356467.8511 254966.7541 384865.9263 176660.9965 253889.9176 219088.5047 215379.359 503004.7001 162595.2742 130239.7583 473941.5762 237356.9068 262338.4424 119150.9024 269620.3626 381126.9852 271640.7201 180281.138 204023.4067 309998.0919 292574.8337 170495.6693 86338.70236 243814.2421 173846.9098 420362.1965 249227.5583 242053.7697 252142.7763 146819.3944 54963.56362 314799.8004 272137.6433 169298.9177 255988.8478 272691.2826 109739.8377 199888.9638 199755.3847 308525.7808 309931.3023 178600.7314 228088.8673 479129.883 151783.6662 532262.0413 195435.4853 197337.0979 256594.5746 295552.6406 229743.4845 229326.3647 378351.9729 221167.9549 233084.2236 150010.1719 158069.0275 315933.963 246018.2981 327037.8352 317807.4316 423752.0826 383770.7498 157575.8767 181.0861_145.5 C02952;C06070;C06936;C07159;C10448;C17822;C17823;C17825;C19351;C20271 5-Oxo-12-campholide;()-5-Oxo-12-campholide;Iridotrial;(1S2R3S)-2-Formyl-alpha-(hydroxymethylene)-3-methylcyclopentaneacetaldehyde;Dacarbazine;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;M-H Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 181.0861 145.5 3;3;3;3;3;3;3;3;3;3 181.0861_30.6 1959248.863 2003902.187 1424903.719 1495308.52 203346.174 0 43218.069 207881.5293 962731.5374 180973.4587 230279.8097 734441.2881 65023.81958 58240.91228 35299.05646 0 114570.0473 740989.2141 142209.352 289702.3204 0 34788.84259 24209.97306 546110.9025 118271.5456 292705.4023 866047.6396 0 31793.55714 576360.3845 237734.2992 0 0 506989.7912 0 289884.177 303177.6599 83357.43236 0 26872.0058 0 271957.9738 0 62697.3966 0 517197.3323 1514397.119 1583365.561 1661038.462 1757034.729 1606490.342 1586462.535 481504.2717 148571.7668 0 0 380940.6239 88467.73522 68141.35247 162762.2918 95365.09244 461693.394 0 96268.21713 0 279808.0974 41863.54181 165106.7697 683240.08 497990.1286 99045.23307 53086.27971 114374.5725 219934.471 118278.5126 31613.42006 34015.23499 53031.58492 453457.4676 407493.7581 312351.765 141628.4342 52000.31058 49985.32261 0 177840.6165 266177.7316 1149561.565 486132.1913 62044.60023 729923.5412 982074.2112 38663.49993 312284.1231 1560792.973 1585496.525 1794320.197 817899.522 793761.8633 973250.8169 259549.5008 225605.4453 270013.6326 155776.2028 285351.3738 153564.0264 183729.2671 207135.5569 147375.3986 4046985.199 173991.9868 444801.0902 124637.234 320642.9731 255760.9737 240711.6692 314074.8827 146921.8505 135755.487 303546.1519 201730.9259 180040.349 212204.996 144603.5149 116597.8227 287329.0966 930588.3832 608681.7096 257257.3662 216437.5847 156863.092 263140.8429 473366.9415 210602.6702 337073.4761 138971.4322 165113.2405 133656.6976 169215.0501 150179.13 263040.3305 151719.7932 778836.5618 1008754.283 823286.5351 1112582.432 1085445.163 1291573.023 335538.6394 73033.63633 200888.2523 360479.8929 1134852.616 0 600567.9257 205889.0021 0 522178.5872 292742.5851 0 346547.8507 569086.2208 0 0 255550.2174 0 0 56001.95211 206260.6389 0 0 1006676.849 0 139331.3242 348822.3745 118906.6474 8690.655585 67643.45745 0 96572.41139 477149.821 242995.0772 0 413954.8888 1017840.631 162506.9138 109912.6371 1413604.218 1415764.648 1650824.576 1462052.665 181.0861_30.6 C02952;C06070;C06936;C07159;C10448;C17822;C17823;C17825;C19351;C20271 5-Oxo-12-campholide;()-5-Oxo-12-campholide;Iridotrial;(1S2R3S)-2-Formyl-alpha-(hydroxymethylene)-3-methylcyclopentaneacetaldehyde;Dacarbazine;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;M-H Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 181.0861 30.6 3;3;3;3;3;3;3;3;3;3 181.9651_23.8 1228563.377 7587849.257 1180445.77 1443433.987 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 1304563.605 1413144.818 8019932.429 7169983.73 1481777.095 2728928.619 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 1906051.106 3580526.289 6680713.788 7357489.194 2710782.346 2674857.801 0 0 0 0 0 0 0 1562520.48 0 0 4434392.329 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 928324.0939 846427.0747 7246559.169 7775044.278 1477910.716 2310089.784 0 0 0 0 138847.7415 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2271352.775 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1644048.512 1034435.433 7282844.427 1620079.678 181.9651_23.8 - - - - - 181.9651 23.8 4 181.9756_29.1 3853232.49 1909471.185 3284363.638 2681580.267 4747509.772 3678161.401 3694347.721 5194434.656 4427621.356 4480352.957 3056126.923 3172294.37 3131722.257 4250680.252 4099921.344 3892772.909 2577899.879 3021802.445 3317104.902 4224922.454 5337693.118 2042676.297 2754967.256 5078245.976 5290647.723 4874741.594 6025928.97 3589903.473 2908799.161 3029410.76 2181278.832 4629155.497 3721296.61 5879459.347 4863000.559 3178421.961 3210948.337 4548413.304 3692347.187 3544630.983 3776131.801 2617248.909 4288855.461 3043626.841 5571258.739 4678868.743 3907883.652 3249198.007 2421421.924 2018501.061 3222828.006 3559076.171 3545284.866 2505475.293 4692773.807 4634148.769 3914131.327 4788926.556 6333256.269 3351700.63 4492096.395 6097886.417 3605847.828 6510707.902 3538107.085 3478869.493 4628218.748 2044910.524 4313539.898 2588783.049 5201575.5 4186951.946 3039380.732 3959628.91 3890653.732 3452557.292 2663328.843 5024059.913 4451681.449 2588952.593 5119636.082 2955684.924 3628628.263 4040365.869 2961617.944 2455002.66 3612696.847 4329314.095 4186842.026 3255738.075 4480437.539 1473008.048 5819926.868 3663175.808 3902797.235 3578654.934 2962522.286 3343359.172 3678414.234 4385584.462 4006381.744 4824154.709 3382314.476 5781066.273 2203446.521 2233381.797 4883608.006 3561673.896 3981663.428 4172785.254 5298071.888 4556983.458 4755607.56 3136611.797 3801037.042 4046116.552 3204798.869 3667430.608 4311892.368 3010665.783 4858922.26 4691906.436 4237852.5 5666811.735 2505053.473 1675001.326 3805540.723 4237551.049 2326344.725 1822708.317 4636826.18 6465816.166 3035718.844 3375344.174 2347278.429 4079393.129 3073532.757 4632675.339 3489087.728 2860421.241 5283064.804 4658381.605 3182500.852 3166198.214 2414136.291 2195942.825 3206464.199 4007902.06 4631470.294 5296093.935 4388467.746 5390383.541 4123977.944 2955701.311 4672493.207 3326821.596 4158038.563 4799925.081 5203926.131 3023653.114 4464688.965 3863580.106 2759759.042 5267585.976 3177599.576 4416468.175 5296256.02 3941632.225 4322335.238 1516396.943 2614849.869 3756325.268 3415106.33 4266618.318 3076458.311 1904646.761 3593486.195 4971143.044 3505719.049 3215130.123 3289633.786 3449030.008 5360422.622 5487091.653 4837909.775 6027298.429 2755514.665 2567662.32 2764816.163 2512352.74 2538906.785 181.9756_29.1 - - - - - 181.9756 29.1 4 182.0086_196 526685.4135 0 288856.5658 0 664198.9943 408358.2119 562228.3406 391535.6493 524369.3334 369660.4712 327243.0079 532242.9172 275386.4493 266269.2261 493213.3527 319750.3839 650302.8249 244183.8205 232896.8369 594616.7651 441161.8049 522026.3529 384228.3739 527958.1302 440855.7931 405318.3082 362956.5117 437250.514 481784.2478 313110.1769 464046.1376 641811.6197 263065.121 384940.8464 282321.7835 432835.7341 271057.1911 562908.1595 249273.4434 457884.2295 463769.9807 258242.3255 677064.8619 432496.4467 816396.9427 773364.5015 0 0 0 0 0 0 776634.4716 647468.5984 481606.4256 340433.9878 400319.2879 314798.1077 343440.9715 506533.6447 213951.7889 394466.6306 604850.7056 482580.8345 397923.7656 457275.1573 498773.1865 602573.4083 432646.0859 648665.3255 412763.2508 591190.0242 426889.2494 622384.5501 705351.6555 464862.2417 702716.581 146490.4341 250028.6995 342426.2351 297953.6221 578245.2421 476516.5439 365322.2582 333279.4761 570933.9012 148893.5393 359764.9911 460566.8462 412470.2732 362548.6225 546696.7304 491984.3797 715667.7397 449465.4099 389754.8623 368658.066 257617.7919 462661.0856 461616.3141 494905.6583 479560.8131 524199.7934 560273.6573 365177.6893 358729.4668 516261.441 500321.4666 360508.264 586073.797 356637.9465 362862.4189 557174.767 508170.8462 259735.6745 412934.0135 327093.6989 233149.6082 346438.3664 390302.9537 570979.0643 350016.0622 502276.2323 220244.5954 344326.7449 321312.1134 371024.851 671119.2878 441229.3464 838695.634 387469.6638 180535.0387 319376.4603 538483.2258 571563.3191 411677.5196 258731.2703 698660.988 573197.7827 415622.9697 407457.2423 609305.2585 594018.4105 546643.6808 394029.5966 309916.2089 336561.4525 473670.65 425309.6793 361907.6077 469667.7437 451127.4286 324450.2668 717926.2408 461144.1298 992926.6284 506938.8455 511471.3693 298190.905 243687.7473 532209.1648 308619.237 588631.1497 398732.159 500119.6018 424011.2964 813004.8337 498172.5565 571742.6485 304086.3604 565522.3328 387959.2141 328854.7512 396483.8861 377279.0361 396889.1678 424740.5565 353760.3521 347385.1899 331889.6021 531314.6527 344858.6165 249746.5147 376393.6949 253792.6299 424927.6775 359433.0614 450943.1295 339195.9599 633253.7582 571847.7608 182.0086_196 C19789 5-Nitrosalicylate;2-Hydroxy-5-nitrobenzoate M-H Unique NA 182.0086 196 3 182.0309_20.4 7238995.126 5839817.418 4349305.003 3687824.768 655500.2848 593617.3494 0 154769.0693 2550814.703 206157.3883 337658.3375 554140.3328 1912224.592 70456.64765 289951.8197 331667.2527 470965.2482 57996.7009 169143.256 0 197403.1397 761038.7679 150361.4557 485136.0623 534325.8482 606591.0013 862760.3077 598659.8018 79513.48287 0 734994.2275 74303.75076 1396718.707 1886758.855 383229.6085 2314645.784 204282.5373 0 24718.59147 394419.0536 256105.6186 363614.541 296821.9881 256129.6805 827466.4368 728761.8645 4252543.512 4043563.557 5444521.187 6607378.189 5158359.287 5229293.107 524488.2123 495675.9436 557463.313 361175.6233 784923.413 457119.4941 423719.5604 630061.5057 285612.3391 349281.8178 813634.9835 551491.7107 319694.7417 419660.8468 849740.473 451324.9689 872289.3042 471134.4249 687209.9111 357545.5426 518182.9755 492917.5687 468640.1457 1249245.799 737497.5287 552780.2696 430896.123 584920.144 782427.9938 425519.5909 338599.0525 719122.5492 552648.7918 1004824.297 591033.104 825730.5656 408281.9329 338540.1535 432843.5912 509502.3974 669756.7965 808445.0283 4961742.903 5531457.325 7009047.2 5730248.869 5177905.254 4959735.279 270385.822 235361.8866 556466.9362 616400.0519 1749160.614 404972.8855 351727.384 177131.8795 175692.8411 2842325.797 790822.7564 149836.3269 278890.903 292038.1364 834813.1741 273103.0034 282083.9159 149580.9147 546896.1947 287169.0713 236274.5883 226174.2634 349141.1554 165651.3188 907040.3456 863878.9351 82922.48624 997664.7692 3344881.354 2547317.161 528844.5426 687585.3726 1265792.717 688106.298 1029175.705 173449.3266 339064.2794 289912.2269 242393.8383 192782.3686 541497.907 470840.0052 5008092.234 5317958.788 6906651.002 5449843.414 4583787.752 4569127.443 300524.8695 285848.3592 335178.6019 112858.1063 718686.7471 104253.2969 1123222.081 323039.4636 529889.7206 345016.5679 478359.2093 573341.6848 480508.8839 688502.3369 483302.9208 454583.7457 308431.7383 1236155.462 232144.866 249529.0056 268425.5634 401888.1523 403428.1413 638032.8775 648286.6804 405806.9099 829616.2665 721499.5436 281541.9041 648451.8213 761879.9147 319313.1336 2049514.394 349169.2515 658178.367 1005074.112 619025.752 525374.6365 474707.9175 4411694.69 4741903.809 5916174.716 7153624.682 182.0309_20.4 C10512;C12258;C12367 Pachyrrhizone;Arnottin II;Tetracenomycin F1 M-2H;M-2H;M-2H Multiple NA;NA;NA 182.0309 20.4 4;4;4 182.0426_32.1 4079797.303 3618461.863 1939234.777 2242423.16 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 2417306.224 1858363.307 3485578.199 3548461.102 2015991.32 2578415.121 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 0 2029725.601 1993877.608 3382849.105 3359522.414 2146824.847 2117173.48 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 2262971.336 1983759.063 3498175.082 2891581.355 2041803.673 2158049.875 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2171529.83 2095322.474 3076852.972 3935577.077 182.0426_32.1 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_[+3];M_[+3];M_[+3];M_[+3] Multiple InChIKey=QIAFMBKCNZACKA-UHFFFAOYSA-N;InChIKey=UYQKZKVNYKOXHG-UHFFFAOYSA-N;NA;InChIKey=JGSUNMCABQUBOY-UHFFFAOYSA-N 182.0426 32.1 2;2;2;2 182.045_139.8 1074360.489 894316.5312 776395.1523 293515.2241 305848.0221 694636.5939 642527.3456 489752.6099 396413.7651 809102.5976 449478.371 433851.95 772869.8304 537721.5867 611510.5742 501003.8545 593875.221 271599.7056 668016.5659 491912.2193 312876.5162 504894.6488 809976.3506 574137.9645 655295.5628 780891.2785 849105.2095 784983.753 374935.9974 783639.3159 674489.5653 595311.7547 864539.8595 713576.1647 519626.6243 591864.5401 618505.2607 1042344.498 683109.9335 357086.4319 241257.9215 363264.4887 740146.0641 486448.7863 484105.2749 208750.6991 519417.0751 664634.9264 539631.1361 200910.4013 540811.314 556196.672 677349.0827 700879.2597 949414.1953 559092.5096 365290.6065 451827.7728 716430.2922 576612.4219 773267.9567 356705.4589 607345.6565 710338.7651 782052.4805 1002583.715 303084.5869 783067.3151 539300.4011 767528.8814 376474.5747 490616.0598 608218.1244 379770.7397 480345.1907 684076.85 168084.1885 871513.5168 642912.4265 715063.3208 415905.4012 229153.795 335493.7789 577824.7429 798253.9268 491011.3476 627823.7705 504402.3132 697502.4623 469696.9872 238681.9639 376134.7216 699152.9071 629207.4354 997306.0711 801968.0575 501512.46 943702.1888 720609.6434 399059.693 504823.321 874805.1589 1018298.949 682483.8552 478282.986 604553.1268 380641.5168 828710.5257 619309.5002 1208626.477 571142.8701 586324.7677 688783.63 730469.3594 699414.4349 661659.9374 478844.0939 582225.2729 331607.1509 323711.3126 751022.8051 198717.7444 330308.3286 371048.4487 294786.0951 592798.0202 427050.7736 643367.9583 248779.0699 376338.9941 640836.3673 562219.3768 460109.9033 533425.9189 777779.7264 511708.5393 534951.0616 346864.1411 554744.5433 813164.638 467026.4102 328395.9032 430110.7934 621157.6103 471268.094 1102492.365 765427.3029 835383.0552 437702.5922 529896.5179 565191.471 624603.9921 614854.7118 478036.3861 632041.0426 445024.3038 351520.1285 870209.5228 559893.4324 900660.2433 531692.449 745701.0004 764653.0645 566636.3525 554746.3828 534395.9921 528998.5523 497519.009 757011.7593 582745.2086 586543.8419 422752.5772 478842.5 354637.214 272340.2024 504992.5485 298967.5441 263846.2284 371383.9988 190676.0866 284841.2585 473622.0529 838961.0767 398515.8957 871313.8401 480752.0923 345532.5731 656867.4203 912482.6875 1023972.177 308026.4689 182.045_139.8 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 182.045 139.8 3;3;3;3;3 182.045_201.4 809984.0156 945344.6426 734208.1331 704832.8031 1097964.762 726169.6854 973713.9615 606273.9276 1092749.765 504998.2919 718838.5465 587256.607 583684.7134 670372.305 869496.9365 392829.9073 475423.0773 623887.5566 524588.2724 558642.2527 633376.6141 722861.6267 643549.5213 672187.9774 399616.6658 613694.7253 432921.5607 837949.5482 713909.237 411187.48 848491.3743 611072.7658 914125.5214 633193.4401 297233.6307 496503.8373 791478.9396 286508.1485 467146.8248 476162.522 892254.8636 560276.0365 587006.9119 774618.2522 646716.1825 770262.5666 183283.3162 829743.9944 170657.8052 0 0 355609.4621 702378.4236 878819.0721 620281.1771 354471.1202 643665.0231 584751.2127 454248.418 699917.4431 721534.1904 682167.2315 985394.8661 1033566.435 1035292.243 747064.8062 884603.4335 665282.4417 474506.9431 490215.7931 418284.3999 834388.489 656967.9466 637685.9585 753975.4246 771730.336 672437.4461 464542.8425 657571.862 741445.9424 803044.3062 597514.6743 547594.1343 594466.5632 698418.229 796839.9902 588564.7085 695479.5545 553817.9206 768871.8926 577950.3666 627685.6029 787223.334 770283.826 0 339818.3668 869758.6626 0 0 622234.5296 968256.6112 904142.2614 997083.2705 524984.8132 967163.5338 632545.1824 605867.4637 691685.0321 767721.0636 883348.0799 765258.8485 894708.1681 611074.044 575380.3823 728506.9553 795036.8336 554016.1496 382158.067 616399.0324 608543.152 937401.1109 707185.0113 642319.6148 591429.7758 795895.1243 636523.6998 833501.925 544372.3046 634920.1137 408735.3078 332526.0619 394055.3904 446906.4084 308005.4034 567955.508 645726.7279 733635.3861 582312.6783 719521.4601 769643.6754 755656.2771 682182.9387 786322.6625 848416.2908 478566.0699 650562.2567 443268.877 943989.4577 374233.826 1018902.603 491590.8692 790726.9302 870957.5602 458130.9733 810645.3679 537491.3523 788874.8489 739813.5165 693934.3996 688671.8568 670405.0647 439451.4393 460347.2984 892132.1981 602437.6481 569957.2085 640783.6336 551336.6861 310465.7266 719919.1582 420351.024 598365.511 618625.8088 792097.0838 744881.728 700445.003 713275.9484 477503.3845 839158.4668 685848.7979 741368.5051 800312.9179 583759.8098 612858.9546 559571.8516 704033.5165 801549.1084 205847.2112 730325.5423 656002.682 748262.6836 182.045_201.4 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 182.045 201.4 3;3;3;3;3 182.0563_130.2 1102983.102 561899.131 429722.7191 377217.5976 543625.179 661979.1005 616782.5488 366890.4325 361800.4561 587219.9421 777583.275 555588.9283 778641.1217 729754.746 1099459.821 674540.9184 785641.8838 1000278.887 494672.186 623664.0541 618706.4201 875326.584 645190.6543 524911.9692 789314.4587 643874.963 624743.9083 1028157.921 625440.1183 367521.8097 718840.8135 767572.8394 505774.6691 697419.4924 884187.5742 877165.6967 902731.2667 734080.4081 803033.4544 329720.3706 1007596.974 985950.2247 610958.8901 1116532.878 449178.533 604162.7382 438141.1802 465479.2456 407678.9428 996055.2104 805285.5863 1037929.923 1015128.739 742781.6296 829096.1755 919652.8237 1255944.219 1407640.749 887707.9037 943663.7164 730660.4094 868703.3599 1098678.324 772000.5666 623814.6826 756653.4555 487011.6027 667495.374 437894.7221 433180.244 430179.2497 444373.1079 271603.2623 553061.6265 650756.5019 918923.0696 683709.5902 322442.9072 745605.9856 695796.1633 666562.9962 473370.5511 619737.4633 625691.5027 667268.3118 467887.9595 696176.3531 478936.6669 504694.9171 698309.3142 471961.7759 590219.3858 857035.0266 543168.0282 534996.2661 400032.5752 355967.363 474315.6968 672285.1581 330187.6981 588931.4015 678912.2969 698756.2064 910375.3631 539915.9516 358829.3547 789324.0439 917436.6235 610814.6455 625943.8658 859641.3818 565995.5721 663377.6835 685242.9721 865540.3293 773232.8131 626810.1141 774102.2535 450207.1803 617545.1275 609103.6953 467265.6086 726765.0349 969470.5758 558884.0365 617094.2475 666425.7125 297176.096 796979.0296 563784.6638 899781.4773 193268.593 428137.2001 601446.7146 839133.5215 649735.5693 624463.1438 800651.5074 1176347.113 442162.3629 875255.398 1005787.169 543349.0241 880193.5321 811307.4391 584349.7238 640309.7565 643303.1763 512051.7806 455358.084 521555.2205 623018.0829 979998.2595 419622.9558 848679.9081 786436.365 448711.3032 708246.6736 964178.8997 518025.0865 736201.4034 212328.3697 926453.263 645346.7506 910753.5688 455191.0508 674983.5652 596697.3578 545798.5373 577063.302 597450.6097 650280.462 513756.3025 1044526.845 527320.5363 946402.5093 808564.8778 810213.4846 592534.7057 973791.3208 712717.7493 790878.5928 786416.4207 810929.6973 1175745.119 965674.0069 537351.0746 500349.1297 365061.8705 604779.7692 333756.1488 182.0563_130.2 C16403 4-Amino-2-hydroxylamino-6-nitrotoluene M-H Unique NA 182.0563 130.2 3 182.0661_30.5 2574584.155 1313749.902 1666307.254 2081683.478 4869484.463 4732603.19 3726328.185 2930542.616 0 2074044.327 3113151.669 2410238.127 3111282.1 3039699.082 3087727.579 2675437.525 2060953.939 2300603.575 1716637.225 2179322.735 3273398.576 3260686.72 4235447.815 3592817.359 4598861.082 4951461.587 1338793.568 2253133.034 2548566.905 2287804.846 3024970.409 2323075.874 2080813.612 2520438.395 2331236.831 1743939.211 2528861.674 2887061.043 2162486.774 2040425.023 1991324.902 4008695.516 2754819.435 2987650.956 5038902.061 5212904.814 1840993.637 1378464.839 1527242.232 3029841.664 7233380.7 6495367.411 3386300.394 3013579.187 2284949.067 1487444.37 2677027.056 1491239.95 3487897.54 1751325.384 2420369.376 1835392.856 1896630.596 2740354.913 2675496.371 2307930.018 3090671.91 1697821.847 3270205.374 1944147.464 2811043.616 1974675.098 2664996.502 3140167.345 1772099.138 2493246.524 1197781.639 1570057.127 3077694.864 1616645.054 3046837.389 2346008.182 1460142.305 4436821.053 1619581.411 1418837.129 1799176.661 2784324.784 2317879.59 2459084.624 2415466.712 2318570.046 3039374.127 3746682.601 6378388.887 6628155.48 2312077.075 2482923.941 4282158.969 4493444.667 4080027.213 3599763.877 2811760.05 3501388.85 3064751.549 580170.9775 2449137.183 3557530.003 3196719.231 2837134.829 2922699.318 1515144.117 967070.1773 2784103.096 2053926.979 1920704.955 1860235.516 2242664.861 2680046.512 2310789.988 3783374.883 3768464.335 1785155.726 1701650.994 3335579.147 1059394.883 2946153.863 2841802.882 2244235.433 112598.7836 1695290.925 3603730.222 881846.4796 2131714.677 3188210.37 1551879.963 2693249.011 3177663.926 2264899.177 3500610.387 3583066.479 3584132.517 4398038.514 5005761.81 2328433.688 2568286.597 1104642.309 1181445.688 4057181.449 4035187.349 2017096.796 1757198.387 759327.4563 1958780.215 2808941.864 2715115.149 3272022.92 2077144.774 2056994.078 4443611.809 3371612.704 1844497.437 2994498.4 3368574.359 1412659.922 2797598.476 1647825.654 3190400.281 4024628.601 4282003.605 2967504.06 3029474.731 2580979.378 1761824.287 4255472.621 3448084.188 4224797.369 2397565.717 3199938.583 3241541.618 2853615.666 4302832.239 2595707.743 3093458.585 3051211.803 4881214.161 4402314.142 1119407.813 1443603.991 1957727.347 2294629.864 182.0661_30.5 C03113 Diisopropyl phosphate M_[-0] Unique NA 182.0661 30.5 2 182.0742_25.3 0 0 0 0 0 3238543.874 3267077.815 0 0 0 0 0 681527.5367 0 0 0 4788270.543 0 0 5561741.899 4159950.156 0 0 3853979.722 1800966.168 2757993.456 49173812.45 1021351.578 0 0 0 9555857.73 3914973.26 0 0 1284516.022 2435460.668 4319445.495 4226345.027 9096548.599 8003347.916 4768919.356 9139972.975 1684870.421 0 7770709.494 0 0 0 0 0 0 7026422.241 5599078.91 2014411.618 0 0 10789092.95 0 6484522.995 0 8478432.882 12673455.76 13091140.02 8854550.274 4165363.705 7946327.82 1138408.853 1531668.945 1858826.253 16426637.74 0 8739051.913 3419830.633 2350792.161 0 0 6795391.656 0 1736429.092 0 0 0 2387792.111 8094184.035 1933312.442 5730805.64 0 5634685.012 0 0 1557312.897 3771370.793 1889454.328 0 0 0 0 0 0 2287814.483 2055382.612 2338853.094 2197233.42 2166443.425 2684382.091 2754469.594 0 3194464.157 78797532.51 1932305.243 2012645.209 1859089.49 2368104.009 2240016.98 2170541.753 2440577.147 2210781.801 3520807.365 2051150.011 3813472.727 0 1676684.454 1968365.403 2327610.099 2279611.359 2476507.316 2101759.749 2215557.268 2462382.851 3002296.112 1987249.6 2208073.943 2044052.199 2321113.548 2598822.838 2017116.636 2284925.845 2351544.604 3023180.256 2256587.399 2711718.902 0 0 0 0 0 0 2689805.226 0 1385783.03 13408309.91 2301760.785 3021855.423 2421750.833 1219724.235 2460891.948 2629047.873 3699343.682 2277306.102 2052073.309 1276920.67 0 8078684.784 0 3291496.071 0 4006799.34 4568891.816 0 10600950.47 26555339.13 6016471.05 14653292.89 7546358.657 1028980.32 4841256.413 2712731.627 2353698.452 1752218.48 4032169.977 13956987.71 1279327.225 8013040.407 2194920.192 8092705.265 0 0 0 0 0 182.0742_25.3 C00392 Mannitol;D-Mannitol M_[-0] Unique InChIKey=FBPFZTCFMRRESA-KVTDHHQDSA-N 182.0742 25.3 1 182.8557_18.9 684558.6414 0 0 0 496430.8253 0 0 0 0 627515.9374 0 0 0 459760.9998 0 0 760896.8009 453843.2788 0 0 0 0 0 0 729903.7133 0 0 0 0 0 0 0 0 0 0 0 0 0 0 485095.9207 0 403270.2725 542144.6678 0 0 0 0 0 0 0 0 0 59408.23948 75519.84598 244191.1131 61509.72098 55021.64827 77844.06515 371832.4624 35470.08566 70441.2036 62921.01368 530725.6203 82571.28111 80565.33843 80421.56461 251656.5498 308118.6869 207300.0933 296642.1098 55893.23045 41883.8504 63885.71363 203990.6883 308006.9456 284587.0852 50741.58376 54021.93604 53792.86637 349969.1584 48134.28661 256858.4801 33676.45145 41718.47327 45671.88069 772524.123 50210.44008 65243.74297 255975.7237 1434965.697 64778.15419 360637.8459 34177.79745 34479.49897 1468115.431 0 0 0 241492.1366 0 100590.425 106496.058 82366.63219 304248.2282 88759.60118 115409.5639 99401.95752 109203.5991 106799.6048 0 0 96866.55135 94463.76272 308393.9328 95906.48076 518404.25 263430.2921 220919.272 1708264.324 96150.55061 114868.6451 106591.1676 207221.8898 259084.1877 0 95015.39809 104306.3951 275219.3212 0 0 90107.47759 420353.2737 0 111258.769 0 220442.1168 97078.33754 105063.7886 101202.341 99969.66774 292849.5501 89206.88396 0 475406.0279 0 0 0 0 0 0 0 21913.57595 267595.6193 0 0 0 23373.72994 717843.3707 0 0 0 0 0 0 0 0 0 9003.912758 449374.8599 394983.8229 0 634423.4973 0 0 0 0 0 0 0 0 0 0 0 0 884978.0372 710851.9656 0 0 0 0 0 182.8557_18.9 - - - - - 182.8557 18.9 4 182.8607_18.9 345522.6128 0 0 0 648824.0776 0 20991.77435 0 298492.3967 283318.6798 0 616634.9009 0 301653.4648 0 0 102428.595 0 485294.7792 375361.5436 583527.8045 0 0 0 690027.4492 813898.7026 0 0 0 0 1676.666129 2533.025901 0 310238.5663 333490.1467 732572.4933 409007.9233 477659.6425 0 0 23046.86915 0 441939.4751 0 0 0 0 0 0 0 0 0 288882.7439 112387.1428 104912.1263 98166.79252 104099.3216 338888.404 149175.8907 85649.20103 121368.8096 120621.2084 107609.8617 319722.0397 146740.9606 143913.8136 126603.0134 106416.7857 845204.5476 340305.4616 127624.8678 73373.5098 106977.2377 117684.5592 542482.8062 83481.05802 297819.6143 242935.6324 90498.65405 71661.29401 111812.2564 92775.80149 310005.2151 88343.94994 93760.8233 1116575.817 98012.99174 566971.4738 98570.95508 440905.1072 105424.7956 69948.58049 76699.88714 332476.0563 65968.67427 0 0 0 76554.61625 315531.1203 69789.01316 56552.26671 309315.334 53644.39197 509523.1218 64171.15694 54927.63791 74934.91778 64374.15053 241342.572 253598.6927 41752.43558 289520.2284 261716.9064 58812.73809 59773.30242 42185.62459 454085.1291 396129.6079 205860.0057 70589.08674 62205.4853 58125.21205 245516.1815 1049488.123 295187.3879 47493.72007 330207.3532 481081.5771 0 366753.3406 42102.99905 614362.6828 103118.7252 0 45931.65546 39520.52611 56629.11186 44124.43443 47757.23771 42023.26372 547483.944 1036446.549 180833.9897 0 0 0 0 72771.90628 67109.45961 178580.1164 78272.1784 77451.80084 67503.0151 389512.4926 325545.9141 273309.8138 413061.9621 228641.8598 44886.79198 44219.97532 41272.61599 156165.5719 197202.5681 330208.2843 971429.2826 393140.9257 67567.17207 74271.87249 291619.0547 36148.22649 62554.61174 55438.83147 273113.6301 290724.1244 139710.9427 256050.6977 50855.76641 0 0 222211.9056 401309.3556 204137.4614 241149.7958 214473.8621 415236.1705 36920.33781 0 0 0 0 182.8607_18.9 - - - - - 182.8607 18.9 4 182.9223_152.4 954331.6361 1120717.256 1281699.169 1302929.589 2732446.195 2076371.815 3242938.408 2497600.078 3443122.303 3791839.584 4051906.525 2689667.703 3963848.376 2621401.358 4083374.421 3799680.481 3965327.88 4028657.816 4048015.978 3815145.593 4157555.999 3814410.987 4009288.806 3773513.932 4014330.078 4201488.276 3851304.008 3953201.456 3963552.419 3057394.619 3940570.739 4066753.578 3943849.068 4001449.3 3867921.792 2485344.313 3780125.108 3606318.326 2984060.299 3183042.288 2618865.98 4425243.539 6921412.81 3641138.818 2295723.335 2364888.954 975456.3573 891917.3838 1321601.266 1350585.228 1076850.586 1376865.762 5565236.162 2354416.545 1267150.867 2415617.932 2503427.907 3834370.204 3739023.154 3886917.652 3703796.428 3715794.342 3858506.905 2833190.562 3713238.787 3544651.186 3950478.85 2784517.113 4044954.981 4051898.991 3932469.331 3945643.26 3720009.236 3614873.871 3655026.08 3945161.491 2868972.606 2943488.794 3007603.754 4293483.146 4418492.842 4489092.614 4555372.81 3608987.962 3952314.086 4330117.042 3900908.797 3833314.438 2381836.902 4146514.438 3719061.654 3698307.064 3873586.895 4260719.746 956469.4522 1435874.477 816100.7452 1081421.97 1536593.791 1042512.916 626155.6428 1419938.817 2405525.383 2293864.137 3710039.146 3717942.648 2405933.165 2751426.352 2719310.056 4299254.409 2738051.164 4231231.932 4340827.722 4404993.558 4519780.332 4285796.378 4157024.35 2820130.076 3897483.607 3599729.535 3620797.095 3624803.337 689217.1677 4027345.066 3975756.146 4035593.615 2885493.924 3724906.722 4682558.773 4345555.427 4439434.295 3807456.956 3631102.653 4047133.781 2737745.126 3755303.816 4167220.121 2678455.791 4293886.076 4064104.212 4152975.881 3943394.939 1849595.071 676914.1179 3016655.541 1793324.583 1688813.227 736502.891 1523242.23 1781404.195 2814069.224 2914466.862 2068101.238 2693709.487 3300010.509 2622983.123 4082277.791 3765577.667 3377540.006 2679937.785 3741640.752 4102513.015 3522974.728 2121122.912 2704502.73 3339819.528 2598732.193 3510579.572 3274766.968 3021789.368 4396192.048 4554466.415 4451127.464 3470676.286 4608690.46 5772735.709 4588668.741 4535108.31 5100047.72 3304269.686 2810149.346 3635686.988 2986134.958 4111132.502 3185625.48 3085907.063 3958908.069 1581833.452 1856320.128 2035702.156 4739292.823 182.9223_152.4 - - - - - 182.9223 152.4 4 182.9462_29.9 90731.05691 2610957.031 367524.2302 151195.4332 3817854.912 3755010.89 4033603.236 14710925.7 5189051.778 9046195.056 12289326.31 8544464.085 7474180.32 10355097.44 9498359.139 20069729.41 19283172.51 10193684.23 12310486.82 9449579.154 13897858.52 10014630.05 6204205.051 6206741.255 7292491.838 6578955.998 4646221.889 11566087.45 8858911.917 4882528.729 6764417.85 6292965.352 11695520.63 9123106.645 7755108.204 4772231.753 9575923.775 7475831.052 4773162.863 4335706.925 6107863.193 9823067.762 12387866.55 7815362.151 6288989.434 5816312.237 644884.5852 0 1544193.275 3780763.655 0 0 3024158.945 3456137.295 12104282.97 14164351.17 11215791.75 9833645.513 6141858.805 9991116.786 5949343.193 5436213.441 9408050.302 6075511.919 9163464.186 6204131.219 7260023.854 8812163.992 5145842.23 6234091.003 4453773.083 8922903.007 2585918.613 2830453.188 4011392.681 13126710.99 9368578.062 3805202.453 8200957.748 6678838.977 3801551.025 5836071.94 13640022.81 10510921.52 12368434.85 7546246.293 9832103.279 8554377.845 7206753.834 12840629.79 7631553.83 17423676.24 8845391.654 9679622.18 0 0 1134640.227 2164634.638 1289412.63 940352.7307 2611663.638 2677844.299 10700681.19 4257192.648 9892570.69 5896964.861 5502379.736 7967363.161 8275592.947 3486600.465 15413141.62 11725909.7 8732355.62 12355053.58 4278790.171 10333760.78 10351805.96 8298778.904 6578490.601 7976487.286 2086600.349 2194422.034 7314097.372 8352637.106 20233307.88 16454572.36 5832092.564 7816081.35 13104592.7 18149761.9 12124523.83 9172049.272 9314905.432 4814173.852 6306974.014 5861501.42 7162317.089 5593655.745 7293838.536 5689590.07 5330878.953 5838247.66 822295.8339 1355924.469 1513028.494 1970539.931 1067479.989 1395296.26 2652741.732 2817386.442 9999802.748 2884337.304 3435632.052 3337593.817 6159608.239 8519624.012 3638639.265 9529372.948 13450308.78 8306597.32 7830908.033 13216689.12 8897191.367 9122526.924 6598349.813 10599102.46 11027131.56 2656154.121 2429376.899 12414718.9 21208367.28 7324256.151 5115721.589 14654972.79 11914609.61 9539813.6 14853533.3 7767591.473 7952229.835 12571984.82 5919728.179 10601658.68 7931319.352 4161136.029 4961127.84 6566261.913 4994327.224 2401014.676 3658750.017 3384632.804 2826796.619 182.9462_29.9 - - - - - 182.9462 29.9 4 182.9491_21.8 0 0 0 0 1241454.252 1863407.165 441894.1215 72211.90773 733557.0877 118298.0565 123633.5073 433201.4709 0 326138.3313 379831.37 0 0 46758.08363 183346.0342 0 393794.4325 54952.58101 193519.8084 174718.2174 1492640.012 1321343.01 259351.3311 906909.4846 101864.7449 1508086.865 92430.19893 821503.2897 892602.5569 0 289295.5099 679848.0457 1797461.363 181922.9738 57303.42105 76598.85673 0 245750.5992 0 0 1440450.05 1297878.106 0 0 0 0 0 0 2278566.713 2338177.346 265172.8693 221491.7493 154125.3282 281626.3126 264958.1838 261894.7714 334486.7491 359889.2775 689524.728 471653.7219 148624.8303 309003.023 261471.3103 178588.8162 354018.6366 198239.4167 168906.7681 2743975.929 1635086.955 427428.7575 1499324.753 214594.0609 194917.765 229278.2435 344477.9135 395217.19 230972.345 375938.9167 364424.2687 673182.1606 0 298614.6068 450943.1838 256572.2145 213394.0831 480662.806 254437.9499 1339750.314 609897.0774 806074.4373 0 0 0 0 0 0 2484922.654 1873070.316 383033.8549 364249.5729 229399.6338 181725.6328 343056.484 256945.1927 229752.5811 1627522.072 2522298.49 151209.6281 585807.5628 221878.0261 420048.3266 267920.2266 325580.0805 512421.529 195491.7364 0 613243.1159 1236472.197 166466.1792 258235.0755 536855.8695 299342.9807 253323.7101 259545.2761 240031.5891 364582.2025 546080.9701 339900.2764 341820.2979 540530.1781 282710.9222 281978.6147 224097.2981 236763.0538 187502.2415 269799.6127 757858.3158 1293313.829 0 0 0 0 0 0 2107667.015 685363.981 472252.4509 449689.6513 220511.1675 601803.8108 127466.0569 258975.7666 252129.3761 126877.2465 586267.5699 470066.2799 608695.2434 467884.6783 759804.1167 193406.3022 225704.7109 1192253.424 202211.6952 789053.375 706276.5446 384971.4163 0 7554.02058 0 394097.9786 95473.8036 2134713.129 419066.9372 78541.91216 269360.895 438788.1714 129782.1318 479393.2467 45127.89694 379437.7728 1561462.396 1207148.631 1221777.503 0 0 0 0 182.9491_21.8 - - - - - 182.9491 21.8 4 182.9764_50.5 853771.0915 884696.7143 242273.2184 200959.0892 2440696.722 505003.869 275490.995 375779.015 320540.5687 385951.6707 475278.8449 377366.8585 419418.5702 323145.0348 319730.2904 353134.0005 395066.8825 295881.0424 230219.6991 337569.8344 413258.1622 498126.0096 4126308.828 1215128.664 460652.7339 471101.6337 282770.0792 317611.4881 351006.8101 386066.8656 324459.71 375117.763 1498865.039 302914.3589 252882.0488 338023.3442 355080.2901 407204.5611 297406.8149 924354.2185 264704.3395 553768.4766 393605.4178 257448.1825 513209.8244 403417.111 201629.8476 359142.8657 1101440.295 251434.9013 412632.7527 549490.9626 898552.8955 818743.4042 389961.3431 429760.1444 3986830.543 416480.6124 455725.7799 394029.4696 414319.8348 389864.3001 589657.6894 1664935.343 451374.5532 358486.5974 284172.9514 94502.40391 407837.1528 351171.7193 366986.936 287518.4915 323576.2501 1370538.292 377013.0839 486775.7007 434997.6739 396632.5259 389183.6028 316138.4974 436440.0541 225962.5095 503454.5303 365513.8372 341112.7583 493540.0867 268181.8006 289214.6495 329374.744 420128.801 407700.3152 411045.8553 337894.2818 1067455.193 433110.2224 1655079.893 325592.1614 2174630.859 451194.9205 170743.0276 308915.4101 377555.3775 440129.5048 427610.0068 427466.561 250194.694 282842.3898 466531.4691 448072.2884 530121.8652 452870.012 425220.0228 515116.5969 369712.1181 332347.533 414682.1323 519219.5197 318606.1762 472504.3265 518718.6276 527047.3598 972846.8984 411560.4347 438157.2423 538381.9116 414249.4588 410066.169 474792.6836 616560.3217 727929.3721 470610.562 478425.7864 519512.0182 389710.8877 624617.1144 497488.6542 553863.7749 546189.1928 351462.7327 482832.889 1936522.567 408982.1489 486256.8974 3402804.868 352830.8409 178540.7715 317635.9582 1097235.56 238312.2151 630536.3227 510087.596 2764074.594 495054.2597 253670.2395 328948.8717 364177.0611 198789.8943 1080645.148 431974.223 382083.5922 495935.9103 436428.9928 433888.239 1314265.185 371331.0524 408605.6759 388953.8303 373688.5296 1940453.555 491144.358 450285.1411 411296.8345 329820.9088 558653.7353 507426.8285 797815.7975 334518.807 333052.904 330624.1009 431631.5484 357575.3807 404895.797 431049.1567 365568.8472 360305.6134 335927.0291 441208.7608 1700211.99 445989.149 270834.3606 500878.7976 182.9764_50.5 C02236 4-Sulfobenzoate;4-Sulfobenzoic acid M-H2O-H Unique NA 182.9764 50.5 4 182.9877_289.8 12289819.88 2223123.854 2413921.79 2403589.265 2542117.79 2528086.848 2272768.815 2398478.058 2205470.238 2240771.105 2251100.448 2257135.834 2084187.341 1656245.423 1597679.029 2124097.438 1934312.578 2086386.193 1758169.766 2041177.125 1673194.023 2157087.22 2071679.089 2012732.713 2278281.645 2385172.5 2073474.832 1495165.511 1971838.394 2035980.417 1951898.727 1592362.874 2083427.375 2258927.334 1110802.828 2264260.038 1178939.235 1822555.352 2037748.367 1869352.88 2129108.716 1941209.132 2033371.243 1616152.866 2151857.202 2281868.676 2840827.082 1280917.255 1206784.712 2100073.727 2660696.699 1010958.646 2287475.785 2781721.058 2544554.137 1878078.489 1570422.412 1904866.895 2504979.634 2528788.982 2092012.277 2442866.535 2638205.248 11530103.21 1721076.806 1218055.823 1849606.737 1911857.265 1803627.323 1929339.969 2605935.105 2513922.352 2156850.375 2265754.365 1881608.802 2413258.069 1832665.429 2392479.237 1903462.72 1248366.53 1611047.042 1311503.565 2384287.445 2272911.744 2373845.954 1853592.783 1697114.622 2250389.787 2452247.114 1865819.305 1660717.616 2333811.713 1897842.939 2638755.887 1610812.858 1822788.442 1467570.364 0 0 3747505.057 4460435.897 4488544.29 3394014.608 2230251.207 2906017.559 2757351.627 3430609.776 3890776.757 2664784.205 3696058.269 3124187.086 3205854.339 1260347.385 2529044.624 2382183.341 2433796.748 2704211.427 2731658.975 0 2835855.466 4177991.795 3887287.145 2436400.698 2492932.886 0 2815805.801 2489007.248 2553524.946 2077786.832 1675456.83 1868570.612 2516769.261 2850234.921 2465370.816 2068309.73 2912885.078 2548781.702 3334833.882 3040756.487 3058243.035 3245248.236 3940369.615 5899665.584 0 3231994.75 3473876.313 0 4440145.482 4983217.917 4846667.606 3752079.663 3411227.509 0 3133914.529 2892110.354 3071493.532 3283883.385 2474392.689 1895064.189 3448182.852 2678583.131 2957084.383 0 2590594.676 2980959.138 3488425.135 0 3251880.566 0 4223769.411 3695080.157 3502105.701 3401324.964 2016386.01 2041225.818 2450542.968 2397279.343 2938634.875 0 2326696.486 3068578.761 3625254.991 1809676.748 2617001.184 2375379.757 1486462.589 4921694.8 322169.6424 5261119.192 6456623.472 5573099.007 182.9877_289.8 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+Cl Unique InChIKey=SXFSQZDSUWACKX-UHFFFAOYSA-N 182.9877 289.8 4 183.015_23.3 37138096.48 26955477.17 22468157.07 19397550.81 4539852.508 3553646.542 686641.2113 1080004.599 14399733.47 1453481.64 3269367.403 4874312.688 11895475.45 608497.7999 4043548.918 4424087.757 5726565.104 1639656.053 2729453.588 407895.6163 2374910.116 5801643.712 1725276.354 6082362.764 5163697.374 4838350.797 8190673.436 6285975.368 623900.163 394210.7718 6608696.814 583410.3522 10363163.69 11267321.74 5017662.201 12434892.14 839758.4595 829161.7689 535149.6145 4493820.551 1142831.062 2410993.984 1739888.167 1306270.936 5177656.591 3784707.183 16488446.92 17766714.62 24610734.54 33030108.26 23983544.04 22830632.67 4598777.846 4567899.51 3776309.721 635974.8761 7474190.949 2931727.346 1230515.642 5701191.796 307277.7385 386800.8012 6989940.751 1139026.731 296670.3038 1039076.076 7212141.878 1220143.032 7757485.464 826650.5202 6562602.539 706955.939 5062412.762 4267601.677 4865917.467 9061043.637 6914780.834 5426879.205 753117.3883 5842100.822 7687214.819 1065386.166 580915.5811 6177178.557 5467444.787 7831969.783 5877030.62 8296999.632 2103428.955 533501.0277 2659945.168 4963566.588 6738671.092 6663561.707 22763122.17 21550459.69 32733348.92 27766812 18287190.09 18725855.31 3092670.628 3158757.853 4883998.701 6204330.613 10155489.92 4048005.008 3496123.758 70843.44825 0 12103615.75 5826454.332 183561.8105 858871.6928 912414.8984 6833263.327 3081257.603 2724575.523 0 5369836.648 2832812.057 4057586.763 3695162.218 4513410.307 0 7100486.648 7058285.271 362940.1567 8550572.688 14305590.98 12922546.76 4991070.236 6118378.54 8902023.075 5516175.278 7143937.327 522186.2265 4381762.922 3205510.838 201388.8834 683008.534 4041075.583 5099230.968 25477669.77 24436181.77 37537375.19 22173835.91 17479371.93 19498878.07 3705191.109 3494322.915 1959297.448 536582.2903 7172554.778 657757.9269 8095346.643 3150751.793 3832478.357 1668267.083 4185810.976 4178288.749 4460892.638 4851481.793 2139854.854 3986668.005 1500883.891 8667368.6 1469687.897 3968849.637 3831640.758 2804233.351 2029117.025 4186450.644 7075272.477 3895940.785 4736419.499 4815602.693 1844182.93 5231885.891 4314207.617 2159461.233 10304574.14 2077749.952 5264394.978 5257599.265 5255814.139 3768864.163 3879620.457 21630726.54 21087514.44 30967743.89 37549966.11 183.015_23.3 C11821 5-Hydroxyisourate M-H Unique InChIKey=LTQYPAVLAYVKTK-UHFFFAOYNA-N 183.015 23.3 2 183.0266_29.1 2056864.89 916006.0531 1118954.291 1271574.721 1805283.772 3118230.797 0 3284215.478 2272761.832 2341180.112 2103816.377 2885251.085 0 2060931.271 3420724.008 1855533.508 414126.0327 2897601.653 1445015.17 3059304.309 2367484.253 1020428.354 1805574.34 1938333.5 1310593.348 1660724.329 14544.30017 1120885.327 3293482.497 2365617.596 1488743.805 303108.3358 2079192.999 1423585.997 139190.5301 3599770.409 3203914.121 3927220.066 1411336.482 667361.4692 787115.2599 1687800.695 2240852.84 2771942.369 3046591.868 1554319.364 1375198.353 1205275.417 1102202.071 2041549.475 1510938.82 1709383.293 1734950.349 723252.5594 95645.52987 2833476.391 3878882.496 2994783.743 2284192.16 125949.8702 1846278.94 1273301.391 2978153.931 92159.991 277169.8008 1470982.298 2366425.908 3064781.807 3351166.772 68028.50159 228932.6881 961087.6051 1442948.654 1518408.596 381176.9151 1746387.98 1995538.913 2834766.591 2483137.4 545277.4578 2726729.888 104428.9568 2980865.385 964474.6804 1510266.302 84865.24252 2710510.829 527716.1221 2273144.245 3219344.668 3606761.46 3228661.97 1578664.808 1285241.858 2259360.045 1447634.55 1567545.848 1241908.518 1560728.395 1319071.774 1530864.352 3011680.581 3174378.415 1043303.071 3609508.429 2726372.152 1452870.067 657506.2434 2135115.4 143450.643 2336146.19 803316.8911 2381670.999 2332820.399 818271.0469 1953073.514 2453624.06 3863543.956 1219990.893 746272.0405 145736.8102 450552.6135 2452939.585 403936.5351 5192851.056 2913169.816 173161.0905 781088.3843 2867785.189 2683304.881 173655.7504 2908501.904 2057751.262 922554.5766 453063.809 2229333.188 3925692.355 734409.9284 139709.002 139302.5424 1569553.798 2588907.675 1840127.399 1611178.004 1206313.463 731850.933 1142483.821 1172374.301 625365.1152 2456359.243 3291756.891 2443431.182 2452945.767 0 242389.6226 0 0 2926083.147 3260666.019 2887362.726 0 0 2771010.342 2547311.42 2825177.392 0 1827565.785 4001087.22 1090377.028 2700577.313 2896677.816 1925903.57 2934545.381 2144616.642 1639204.409 1938202.887 3387410.803 3978709.361 1552156.668 4347999.666 1741076.359 1947017.957 2064151.399 1306702.821 2100533.945 0 2328551.167 1265908.466 1287129.524 1255584.616 1963600.188 183.0266_29.1 C20125 Dibenzothiophene M-H Unique NA 183.0266 29.1 3 183.0345_21.1 633202.2037 3511928.808 1922878.528 1003863.373 256411.7778 1067707.77 151444.1826 1504139.045 545629.3819 200075.5263 272943.9535 2206271.139 2678000.361 574436.112 643147.6923 406180.1255 406803.9177 122277.5624 1674489.69 1458242.581 263289.7921 300470.4995 548839.9326 572676.2469 164335.2848 104639.3262 621624.4026 227583.3146 823421.058 928792.7858 486248.2947 199380.7134 467494.6839 450490.3304 315872.2943 615249.096 473061.7255 782858.2636 332764.3601 629916.1045 472395.2433 490290.3959 178765.8163 318391.0075 155721.4671 1946686.641 486997.3111 1108214.42 2995976.313 399023.7746 291164.1685 316265.5266 222823.1885 1200410.39 1505875.58 225850.0676 394184.9912 374540.1911 302993.6593 735880.6866 1038661.724 479405.6748 2013906.959 543257.3661 1376175.123 400199.2248 274048.6709 472268.7806 854115.4955 736709.8907 360555.5277 547583.4128 217560.1926 229952.7734 1181152.173 379956.6831 1206592.468 1593851.614 466582.9258 800990.126 451218.1507 309549.3255 726454.0739 1736202.103 1948436.655 5320704.302 475163.5501 326951.5116 626906.5415 1258493.388 342610.5554 908651.8384 1396959.91 555016.7414 321588.08 361009.7897 424004.3932 321645.5787 176830.1369 237310.3985 0 0 306084.3519 257770.0796 2600985.331 248224.5819 590900.2668 179961.5601 178753.1666 332689.9995 1645419.429 136363.0279 1329542.601 571573.6037 310765.7436 882504.7484 327958.9934 2556894.473 1360485.68 318856.6847 0 0 512513.0733 1354406.979 1278490.003 302401.9241 1387410.958 511653.4108 1734320.075 1883996.76 339264.3662 734636.5984 732594.3036 1757918.812 1267923.596 1069194.15 686028.934 294707.4201 169646.5643 550838.1819 1223171.533 939629.8456 215541.6643 326670.4538 438360.2661 422183.5272 481916.2367 316244.8103 0 4834491.649 164662.2379 110547.2914 182664.2451 620230.6468 588346.9931 371994.2541 1013687.53 1460978.283 588100.9733 1180838.83 441355.5366 1089106.03 309987.2708 499916.9919 580418.6479 580472.4843 196721.7989 0 2224996.566 280510.6037 2470291.99 1738442.819 262506.7185 402763.6201 1110316.936 1355375.731 320989.9233 438300.6353 818275.2624 1279891.499 1453914.45 1845383.143 455648.468 328317.3043 822711.7553 155907.567 201942.6752 429741.2778 290352.6442 830539.9398 1136306.133 183.0345_21.1 - - - - - 183.0345 21.1 4 183.0654_130.2 451506.3345 299999.7462 262628.5257 181902.9342 211666.9454 216171.5387 316438.8741 257935.8864 287505.3282 217216.4274 148701.625 313204.6544 0 275966.4558 338399.4048 190424.5629 139637.1307 316779.796 316757.3893 177941.2065 91082.42479 211187.0454 267790.0034 127708.8359 404885.1264 254653.1661 298380.2254 160566.6706 411632.3731 154756.8173 195000.3471 250828.7148 364159.144 184432.3362 218942.3089 209879.8 271710.8886 226885.0511 334778.8826 205329.5424 180152.6606 436286.8106 72014.34105 75254.80063 221504.1865 236792.4904 191249.3556 236729.2412 136223.6575 328923.1629 330981.0614 286111.7938 166221.7363 359047.2876 252243.7407 341210.8333 265985.0232 257692.1693 203067.2007 493535.3413 165103.9758 133274.7352 116273.4459 349140.5919 377535.7433 293652.5989 254650.1121 322442.5527 170336.6098 248092.8501 300754.1187 176631.9014 150677.4454 199795.1883 363252.0498 278785.2442 174332.6578 254618.7126 144223.6171 249114.5652 189143.3702 133394.1764 260843.5092 258710.1903 214073.3406 295481.1579 250578.0281 234517.1846 266788.4809 148516.7289 209176.2502 258304.1517 183660.7715 133132.2061 141817.8614 186978.344 209480.7022 217201.6794 220398.5743 258003.4551 256183.76 206262.2571 213456.0297 207536.9924 239439.5295 267920.5086 393657.8322 285374.0217 169497.5858 243147.9883 233522.3897 212350.5507 209253.8433 162799.0587 363557.9127 271894.9958 396765.9245 232667.7592 166952.6692 240756.3891 283548.6342 150917.7213 341038.0952 377622.1252 275005.7446 264559.2908 219481.706 184625.5325 252041.155 216890.8701 243306.6187 319437.8025 220693.4446 128780.4382 174585.901 235441.8928 364753.3328 247155.8714 225487.269 276228.1091 275670.2464 182950.4264 196491.3105 125161.9205 108105.7422 177073.8245 297273.0904 353680.0575 265725.5237 395092.9324 282844.71 79670.8118 254627.5771 340824.4986 273037.359 247410.237 265937.6131 276678.9974 357267.0987 313112.1806 182481.6848 270131.104 314769.8379 304055.7522 119307.8052 241260.0637 108231.6975 200762.7432 240239.0946 199010.8006 201359.5334 282808.5918 199196.6413 335341.2521 259301.104 235016.2351 299138.6374 373143.9869 314923.1303 270261.5075 323027.8861 198817.4002 280322.1058 392652.4341 0 0 0 203388.8722 85087.28169 83756.99803 260483.3451 183.0654_130.2 C00588;C04535;C05594;C06582;C10765;C11456;C11588 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 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 183.0654 130.2 3;3;3;3;3;3;3 183.1017_264.3 315170.8943 763118.1849 952253.6969 1453497.949 519852.1029 506649.8611 495528.4922 555775.7852 253014.7857 406078.5383 427241.5724 457963.6721 416690.63 475782.0823 431756.7246 441102.0677 372214.4465 388422.5933 383127.4883 369948.3274 495114.2361 465697.253 460816.704 550652.138 366890.8652 684397.5254 462308.8655 450096.1024 473686.8214 441954.5601 321239.0576 210314.3283 363118.7961 376115.1088 381480.6553 429915.353 385270.4097 366493.9946 367862.9584 412614.3134 392805.5553 482635.8934 540428.5239 420865.2649 490799.0178 482765.386 448508.0206 774548.8971 929462.4143 931892.3018 1003079.455 453009.3269 779988.6991 491291.6099 469461.5926 584597.958 475381.7639 692706.9381 298291.5834 310447.5465 383182.2908 517420.6419 549094.8977 548520.2719 449319.8563 244773.4108 609975.7388 258454.2511 459983.4874 409412.6875 369029.8844 390294.0903 425313.0412 465293.4367 381950.9983 418473.1295 404946.2008 465261.2305 501174.4957 305463.727 316154.4791 409336.7487 411272.1698 314518.4059 234959.3444 487146.5068 385765.9034 281142.9865 523632.0248 515445.8954 560793.5332 322021.4255 381279.754 507973.3869 1248030.74 1252906.075 444947.276 468142.9075 350254.5766 930424.3934 463274.2491 632472.4035 522929.8223 426288.3538 366945.6702 324456.4094 377407.7868 401059.9621 621284.2696 523693.1753 417563.9713 541544.111 602566.9018 469221.585 458142.2116 914671.1567 493059.6272 553773.9925 344310.0815 555048.2767 255694.1684 471346.0683 433000.2602 445740.667 453609.9805 316087.5277 724030.5332 323418.72 288017.1576 433829.3565 390097.4657 452182.7011 571888.7132 302104.8967 584800.7831 364928.3241 550102.512 383379.0662 503684.073 347817.2037 878672.6287 561183.5086 697489.7099 219282.5126 1020533.735 1300650.035 1121237.731 772217.7244 594615.2732 414839.6146 408779.6125 457409.6903 756697.286 399798.3012 340177.9221 502657.5803 532365.8417 422911.7526 418971.1626 407057.8458 250825.6871 369937.1476 411171.7766 333451.9269 504160.7049 430616.4462 422963.6605 415909.8595 559113.7844 289043.3706 439347.027 595380.0485 341801.8504 376853.786 321070.496 321397.6726 333029.4287 524390.5983 623208.9322 420630.6399 277719.9155 269331.6117 424194.6623 324288.7809 598213.5863 572742.8906 337312.6104 437781.9276 564340.7447 534818.7222 1126158.593 183.1017_264.3 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 183.1017 264.3 3;3;3;3;3;3;3;3 183.1382_112.6 2995406.048 4239607.771 2821924.927 2850975.158 189601.1145 320895.8746 147660.0452 277490.7014 385197.0442 91696.50078 180104.0304 234076.4862 212514.6298 280773.4008 353420.0783 171079.2153 275137.4703 197878.9236 187609.3305 214670.7922 127598.9242 251883.606 253532.9543 178583.588 238071.4148 212903.6664 143599.0407 165219.554 346430.8661 126090.5378 283443.1009 235019.8653 840263.0139 341197.4193 299801.1867 296198.3088 166086.8878 212791.6851 241157.9729 141462.3533 208371.552 256374.22 146623.6961 162224.343 165738.6559 200283.1607 2817880.847 2746051.656 4175754.991 3681186.299 3509482.344 3807742.421 464752.1634 276018.7241 228930.0701 349461.9433 340904.0895 333728.801 279751.0717 293735.2 304577.3702 375295.1773 1004950.992 394829.526 413514.0171 446565.4517 284629.4695 231637.3194 336911.4755 113824.8706 144876.8048 79481.28537 189779.9397 288940.2311 172564.4367 290292.4586 302463.3047 89290.37377 341152.3804 380863.76 183158.3161 329129.4311 271430.9305 0 51298.66827 213173.9749 174900.048 221491.721 265685.5103 290881.6506 315552.8671 81147.07001 175434.9513 249306.6919 3208321.016 3219597.895 3343892.653 3663830.067 3379251.577 3261238.211 0 212146.1654 209279.9698 542325.7385 1409106.805 367879.1231 112202.1876 332093.067 265177.4607 138866.7648 322459.62 373347.6409 278857.1301 215434.7529 50171.27593 32208.94163 133957.7949 335008.2989 175581.8402 190070.3658 434059.185 339085.3512 98666.71402 372358.6613 240174.7769 275402.7417 135436.8945 498930.5604 648651.4743 69529.44532 86520.27838 273989.4283 249358.6436 191806.0564 330026.9883 377698.2768 359821.6346 218479.3727 292500.3865 530100.165 359197.5143 418060.4872 3204153.653 3240516.735 3549743.488 3166024.168 2993606.429 2825125.275 118313.5491 191300.6989 117050.1617 183900.4666 761997.1233 316436.74 228680.8375 166924.0159 308677.8889 171062.2264 118668.6444 168874.1035 207570.0912 230887.3611 87474.68034 79007.00897 352493.9823 253948.5865 201382.7422 312161.8941 237872.5978 168748.2346 244442.4475 279678.7033 103999.7256 249520.6621 218688.4489 373133.3562 345124.6789 234322.4282 186802.6951 296126.6219 200453.3087 249015.2288 277097.9006 213313.8648 278916.834 257293.2159 300985.7894 2511834.941 2844394.381 3819367.742 3769278.56 183.1382_112.6 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 183.1382 112.6 3;3;3;3;3 183.1382_191.5 645605.1872 573161.9478 518268.1893 474067.8984 503712.2539 796025.3791 663495.1707 412803.3973 1011419.33 484352.075 571141.1326 650911.8986 727672.5473 635130.5919 567827.0957 395956.4958 529687.9997 770614.6362 537789.7083 522385.1743 735313.9992 500260.9529 415739.7234 721438.1307 535029.1053 664670.5141 726575.6852 677001.1452 721381.224 697429.1075 558327.4194 713201.9721 558781.1101 660803.6687 501187.0947 846094.2575 469447.5075 742137.1818 410254.1622 576560.0941 895492.1365 643329.5423 401684.0671 554217.0006 814041.3704 752724.6527 483929.6517 516175.1463 553428.7482 457788.4312 557959.0734 476255.3796 854800.0174 528611.6561 802659.3603 649540.9191 757354.1946 462093.7331 519435.9712 557904.8278 574508.0717 1109035.809 1617522.113 603003.3696 776309.3534 842811.1936 673440.8783 668816.0997 470954.0302 611373.8207 742466.6383 541010.7293 602211.7654 732449.7376 441112.4055 575059.7958 806235.2088 668350.5144 547559.455 717000.9166 524162.6988 548020.1337 705194.7287 527922.2735 334249.9273 549664.4025 544639.1878 459377.9092 708435.2903 497078.0592 508372.8664 491953.894 588732.6867 521748.9056 425457.7782 540407.2129 469144.5713 479768.7168 364727.9901 562330.5204 648403.5484 890976.8048 742665.3161 471143.7697 792788.7786 806828.1866 332583.5253 452061.6083 626517.8969 618595.9789 756599.8383 695738.6165 709389.4568 687429.3071 786074.9099 1005868.927 667037.5434 730351.3289 298597.7753 255371.4866 388558.4402 604920.0444 427658.3052 792852.2983 492308.3556 678447.9442 592916.7936 772707.9475 728912.3346 461328.4175 647898.9202 596338.2278 601909.1352 645258.9343 604869.4639 630730.9741 646704.2021 666072.9859 618110.5634 898119.6271 630066.7625 813314.6393 587122.7833 415806.0116 497897.6915 507194.6922 361524.0108 361593.5893 654785.3167 1051675.904 477780.7241 741235.0491 1070630.335 788965.0137 636179.1992 461460.9962 724384.4166 860205.3214 478595.0026 635942.6325 545018.374 667587.7491 643478.1881 442659.6374 648899.1917 577344.516 719841.5772 644102.0747 520797.0658 601631.6075 594801.9568 687763.3875 563381.1779 481753.0203 395505.2762 328691.4222 505283.6044 644870.6002 644299.2137 709042.5821 545212.772 680123.2534 617316.6957 766800.6971 713981.8077 789360.9782 665139.8532 432392.8118 741597.2786 834818.0472 543060.0573 183.1382_191.5 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 183.1382 191.5 3;3;3;3;3 183.1382_47.5 639308.0922 413871.8616 461086.1089 513328.3233 1515593.876 0 67263.84055 166445.3166 475566.9104 946951.4376 78719.13163 0 0 0 27783.63336 837195.1588 128106.8341 0 39227.71144 89831.89196 26867.63724 22865.92756 1027322.555 297172.9943 1581136.722 0 268357.1605 131585.6704 40325.11804 56986.31598 446752.545 132348.956 0 511979.0245 462197.5318 91705.26555 1051114.16 225378.4942 0 499433.0012 184240.7638 92688.53974 72117.20503 44798.1746 513210.4532 1367195.295 499857.4937 506251.5792 457561.2192 239475.2342 330831.3697 325967.9701 852626.2192 1309316.673 90375.07687 206582.8826 139683.5779 640063.3971 193560.1467 99101.86779 770154.1141 670667.073 123332.7031 78431.54922 105640.0709 321352.6144 1597974.988 417671.3671 116364.5574 277761.3059 279531.5555 147400.4968 58467.06763 106374.0485 871219.3521 667794.6965 76171.01417 72478.20736 65406.78259 59702.64499 171702.6991 8066.593595 309427.9439 24419.78921 340750.8018 87276.12469 51133.38366 184429.5231 30572.14635 53870.27889 772427.1238 237755.4637 71701.29349 103932.7751 250262.3844 270719.1822 243540.2518 461574.6759 386095.0071 393576.1924 93447.51163 423116.2217 108646.6907 967825.578 73261.01235 1567151.684 81459.17863 55537.6503 170254.6196 123030.1501 144079.0752 117897.3851 134120.0034 54638.7609 232431.6267 155216.4541 59762.10269 498095.2328 75359.92319 36611.39887 969808.5428 141753.5983 366396.4647 64628.15071 92032.60072 537323.9296 413252.6108 204163.7267 66974.11273 110434.2269 115549.7843 213266.1085 138609.1242 385282.1555 167644.3989 226201.2662 100485.3977 276449.3473 399940.5259 375548.4206 80320.61271 859352.8992 376067.9246 317873.2352 371316.5936 418974.8809 401879.7755 381919.5137 1203861.982 0 0 707092.7546 335916.425 115681.6758 0 0 133419.1233 138979.0083 426406.3643 105341.0045 0 1342033.387 224677.5419 799643.1097 33388.3322 44249.6114 87425.87693 539402.1048 141550.9667 393718.9231 121907.9907 452726.3306 45617.17839 445009.6785 0 715881.4446 0 0 1101256.642 0 55361.09319 0 623992.3393 0 138523.9297 226791.3135 0 469263.0128 345330.8805 305753.2846 1498286.204 183.1382_47.5 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 183.1382 47.5 3;3;3;3;3 183.1746_177.4 0 0 0 0 0 0 0 0 358223.7918 0 0 0 1724439.936 0 0 0 309214.4715 0 0 242582.9248 350612.0553 367079.8853 0 382711.7322 311844.045 394500.7206 0 310244.2842 364344.0753 0 80817.10103 295645.8011 205809.4369 524662.8347 218261.5891 137445.2599 444481.2608 0 0 300435.0221 0 340379.623 192253.4912 0 0 0 0 0 0 0 0 0 0 0 105818.9045 0 140052.1243 225012.5168 76454.15419 169471.1163 0 716060.0035 612350.3272 0 141072.8027 319242.0605 211322.8575 242848.8574 207995.2253 222712.6705 491057.1887 116092.2746 212642.4261 173372.5878 218481.073 207093.6915 294790.8562 114585.4787 379051.7184 323014.1003 211871.6334 437611.0125 189477.8713 168937.1165 101065.839 240700.7007 226559.3393 239870.6162 502031.7725 146570.1012 319250.4773 131933.4573 124082.2579 215401.2691 64392.86686 522433.9305 0 0 0 0 0 0 533223.1098 323444.7522 544407.0825 385436.0194 743484.3496 326581.2977 385761.3448 242169.5662 252829.0793 660346.2014 311128.3408 83222.57422 375383.0266 505197.3471 0 385103.3997 395323.7965 293351.4225 353055.9293 325695.0412 0 0 540407.2577 484835.6966 357801.5954 395677.2049 263588.889 0 0 0 302488.9817 490523.0559 0 0 370872.9661 0 428708.3106 581119.2525 401538.8977 567701.403 0 0 0 0 1686881.077 0 0 307011.2803 216273.6875 210095.8968 877427.5808 296003.5765 283485.0839 219030.1267 248065.9389 332438.4692 266604.3137 136967.2805 202157.1867 243443.0904 255885.0213 259746.6027 280849.5774 253097.4789 308243.6628 198556.8286 206807.6582 327268.596 253764.5664 304453.423 171295.2036 188239.4852 219707.4368 193302.9985 204851.6369 240708.4017 263909.4284 227290.744 292756.2288 270517.0087 270839.5684 303435.7178 263788.4956 219546.2657 209206.7369 192458.2096 607331.1249 214793.3494 201659.5355 183.1746_177.4 C02278 Dodecylaldehyde;Dodecyl aldehyde;Dodecanal;Lauraldehyde M-H Unique InChIKey=HFJRKMMYBMWEAD-UHFFFAOYSA-N 183.1746 177.4 3 183.9334_192.2 1435399.255 1434704.422 1537320.921 974019.0724 2391381.842 2319233.883 2160838.11 1437019.777 1304210.86 1414938.523 1187412.273 1110042.127 961909.9161 1318384.9 886235.2332 970251.6843 811000.1334 808889.7322 1571200.506 1369116.008 1137614.65 906747.2669 1379049.128 926656.0055 752171.4417 729875.6763 876819.4035 1129993.617 808989.8203 662040.3092 1071952.805 1071562.511 1228402.139 1065984.484 1311600.03 936520.4715 1053665.846 679671.4138 553783.4153 606531.1237 578457.9086 664712.0087 631168.1468 635774.4647 425905.2218 508836.798 674269.1689 660299.0773 524982.9266 696802.605 833100.3055 742884.7004 1485507.145 1668036.802 1086522.093 1522808.083 1095108.782 1283190.343 666819.8186 782525.1158 1414265.991 985439.4052 841761.7298 792379.951 1134871.669 920268.6043 1132138.562 784030.3787 838671.3825 1329635.157 911026.5171 1197046.813 1366045.146 1118627.586 951110.2553 845631.5115 1392047.418 1127964.754 974438.1129 532640.5202 858252.321 1252930.138 854520.2708 1546558.135 939829.9788 1173799.559 701592.2913 950272.1287 849079.8821 1284105.161 1231316.488 948507.4457 1207383.708 1089276.329 958538.3579 842112.3187 735161.571 284267.4207 245261.7607 344824.6488 819051.1082 812078.9046 892995.7638 1374426.936 1559575.598 1336662.749 1161289.915 1136538.201 1019076.111 984157.9725 737487.9153 1047044.088 663992.6359 1128630.508 1241513.038 539888.0269 1487065.343 1261876.224 1234526.377 1369992.902 1090667.704 858397.5926 1008996.907 1716771.451 1144282.355 1412043.702 1423170.502 1365740.894 1555434.511 1326348.429 1218937.101 1315089.376 1354636.373 1424174.014 1168435.849 1407134.22 1340824.219 1669202.995 2032151.5 1036190.801 1197913.597 1214676.086 547920.3885 730629.7148 287583.2289 829751.6503 842393.5637 912434.4688 999771.8614 1234590.601 1186657.593 1951556.817 1874346.978 1780031.379 1740904.78 1657005.818 1200287.706 1115056.635 1350424.3 1588732.641 1327844.566 1866333.056 1641451.806 1864389.884 1353587.603 1761586.533 1644474.886 928779.3072 1167556.827 671648.6506 555577.0389 526050.9973 624823.1311 586960.1918 695864.1981 556986.5694 545688.0629 572449.8697 476117.6658 636679.8675 570388.0742 502901.7353 520438.4609 601948.3321 710966.9749 550853.683 614506.8433 608996.6491 677508.4031 0 0 183.9334_192.2 - - - - - 183.9334 192.2 4 183.9469_30.1 0 0 842751.3188 0 1131842.863 1706565.606 1905608.826 1976989.737 970135.9013 1380944.213 1510217.908 1092000.853 1520347.508 1348146.221 1247626.518 2963973.955 3104590.928 1144678.501 1874919.833 1248299.562 1903689.121 1339890.915 965150.2127 2111525.413 343565.3431 2485298.615 1420702.092 1237024.162 1734903.246 2359345.207 1740372.685 915418.5665 1675074.505 2314002.21 4189493.496 5398804.53 1187390.508 810408.3968 1422867.496 1436228.473 949304.0404 974320.916 1448640.591 1064336.257 2197770.177 1700611.46 0 0 0 2271502.222 0 0 2940208.639 1399559.578 965761.7452 2290433.102 476992.0322 2285511.554 1219556.692 1610173.527 920654.0334 1230698.51 1084672.795 1013635.175 1385319.052 1850224.762 556633.0867 1253195.532 4439276.36 292992.9661 2502127.637 2954639.7 1971500.577 2738187.441 772402.2999 1141080.51 683222.4997 1204307.55 1252678.536 396975.2506 4388826.262 1243443.251 1094447.335 1178158.764 2214371.248 2269636.349 2466799.213 1179912.157 3691824.579 1177938.552 2797269.465 1426034.38 3445558.12 2774840.406 0 0 0 945728.8496 0 0 1287122.288 2011667.51 988904.7902 1334769.283 1085928.025 1882818.721 1234947.043 1852008.653 6650570.273 0 2073987.106 1309731.434 1287175.98 1518231.941 1190339.21 1933837.829 954822.1152 2296332.943 2208495.476 927176.9772 0 896142.51 1147127.377 1409530.621 1242836.024 2451808.174 2733663.804 1305184.217 2139148.311 1392317.556 1893146.911 3001855.609 1255072.335 2105276.903 1371526.946 1662783.406 1986425.396 2174287.908 1722514.973 1476327.546 815355.9571 2037239.948 0 0 0 0 0 0 0 0 2050036.515 1358196.347 1101604.27 787435.4444 2121899.253 627828.6445 0 994928.0695 1242691.457 1371994.105 991560.1971 2569854.245 1644250.44 1089078.76 2206357.512 2617008.142 2035213.388 1794386.397 0 1587393.894 1204770.903 796181.0592 1882658.552 1685084.971 570454.5575 2695615.837 1400322.555 1599306.395 7500388.533 938022.9522 777647.042 1251252.499 541636.3699 1306975.477 5510016.177 1845817.633 3102536.148 0 0 0 0 183.9469_30.1 - - - - - 183.9469 30.1 4 184.0183_21.3 1232327.955 1024448.288 0 1163950.07 0 0 0 0 536152.3687 0 0 0 52177.27325 0 0 0 0 0 0 0 0 215213.384 0 0 0 0 220351.9189 0 0 0 370387.1993 0 52072.37059 55731.03627 0 84944.83752 0 0 0 0 0 0 330096.9488 0 0 0 1449346.338 1207330.393 1749397.19 1109938.171 924432.2961 512922.2604 0 0 0 0 0 0 0 0 0 0 946474.5362 0 0 0 155451.5719 0 0 0 44229.70668 0 0 0 884835.7394 42393.76347 0 0 0 0 20942.40812 0 0 0 0 1329468.364 0 0 0 0 943359.3696 0 0 0 788390.4726 775002.3132 1391417.165 1310644.984 960546.5957 899332.3143 0 0 32720.52248 57992.37164 214136.5348 52180.73463 0 0 0 522011.7255 202053.0155 0 0 439251.4161 65604.46136 491252.1875 0 0 281041.9788 0 0 0 250542.5433 447462.5463 582982.8375 91103.93482 2241408.798 183698.1692 513608.5025 367268.8397 1263383.239 121682.7613 170735.2428 47894.18042 89676.5639 0 93821.82449 0 0 0 0 46562.02308 1174002.116 1119509.414 1819639.013 1193371.372 714974.0899 889116.0633 0 103928.4338 345373.1104 0 136395.6997 371997.512 161577.6263 0 107896.5882 96624.06038 0 130109.6558 1325961.533 190379.2229 621039.0542 854521.5672 315474.9854 247149.6699 0 547791.971 69321.40688 352148.0159 0 97870.80035 133721.0777 87300.793 99908.094 1055628.337 867178.3571 147257.2475 109452.6339 537421.3469 340369.337 0 97746.76082 243219.1081 364315.7856 95792.26593 509540.2124 869433.7509 732062.0411 1408112.021 2222430.856 184.0183_21.3 C11821 5-Hydroxyisourate M_[-0] Unique InChIKey=LTQYPAVLAYVKTK-UHFFFAOYNA-N 184.0183 21.3 2 184.052_59.1 620814.0747 159167.2665 814301.3461 793184.6355 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 823641.4198 850199.9575 178611.4469 108077.0196 970313.0618 1007525.242 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 839818.1874 851941.7474 55608.66167 103103.3097 879613.8687 889892.6858 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 780543.7971 764678.1619 88698.52496 71313.31985 887210.3352 843161.6591 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 856405.6685 856141.7742 37777.49592 806765.4929 184.052_59.1 C19117 Cyometrinil M-H Unique NA 184.052 59.1 3 184.0583_27.2 10452438.22 11189037.5 8775696.965 9173509.153 2421215.609 1511135.469 3306235.007 4800335.314 2103562.329 965335.958 3853231.415 2320558.45 1621684.693 1070014.214 3680955.047 2572928.859 2070396.758 2639228.163 2941111.863 4607340.061 2989035.64 1613695.166 2849584.743 3700184.841 1874579.387 2272181.504 1606648.278 797701.0798 2841662.164 1035203.189 2571655.641 2909953.27 2347981.892 2608497.745 1834340.446 2942988.217 2211873.379 3122412.937 1226119.309 793620.7702 2480602.815 3356296.238 2685439.834 1802424.587 2005052.591 2480283.544 9886428.184 8834812.806 11072047.8 12086523.2 9662236.979 9881222.23 2116132.543 1461704.007 2222549.096 1953242.064 2291940.452 2516938.561 910533.001 4981818.219 1734123.401 1854583.781 1590523.699 2759912.511 2336593.963 2279105.799 502764.6907 3018357.378 1132336.488 3639273.487 964387.08 1780348.475 2001685.021 2444238.526 2821847.502 551884.7288 841562.6181 2132852.897 2821883.792 4392382.946 3239364.196 3777605.502 4017945.09 4820333.402 1629737.92 4612164.52 1914794.615 463247.7014 3815672.244 3646506.923 2805378.071 3503384.531 1921513.587 1999211.375 9286163.621 8457289.634 10958626.63 11208240.37 9147526.617 9646413.39 2051660.286 2518804.859 3018152.113 2614633.107 2228777.696 1603875.796 3830213.448 965004.0989 4442229.725 1114053.55 1410647.979 1897927.094 2568347.554 3785621.538 2227432.17 2682248.673 2141304.943 2847455.469 3325257.225 3302095.603 1502041.748 4038712.497 2556562.816 2825145.824 2675645.138 2031289.281 4888008.37 139103.6438 1740601.8 2603143.503 3472944.437 1779346.145 1843572.292 2460269.11 1599992.828 4460020.263 3294337.489 2060799.841 3065005.888 1943895.822 791046.5791 1456489.408 9684988.477 9423624.52 10734331.54 10459766.88 8487507.968 8686873.129 1262147.787 1688529.76 3150456.53 2444635.026 1809784.539 3051579.581 2584209.562 3116272.52 1901531.166 0 3316922.308 2036910.925 3164661.517 1542426.343 2866055.551 485557.7167 1553158.002 3004072.742 2385407.577 3237590.955 1845975.67 1944371.537 3600204.935 2308049.951 2948863.361 3011375.426 892263.1257 3155151.523 3505012.46 1802395.761 2170429.662 2729114.273 2107005.696 3228988.861 1414164.383 0 3984725.401 1857930.734 2892331.785 9129540.26 8930069.003 10750739.87 11060449.35 184.0583_27.2 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+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;NA;NA;InChIKey=LXBIFEVIBLOUGU-UHFFFAOYNA-N;NA;NA 184.0583 27.2 4;4;4;4;4;4;4 184.072_25.8 11780114.13 9418276.851 13161618.79 11262669.79 32394883.7 35772007.44 13906215.51 15036509.39 11761290.78 15585707.6 16404034.3 14187404.9 13074132.29 19209739.81 14001577.9 15120529.6 16269243.71 13870215.68 12626044.9 17222890.9 16704298.17 18712418.92 26395179.12 17846013.06 33005915.7 31970720.35 13743182.86 13911044.48 17332275.3 18285764.28 17207898.21 17728922.62 16442453.36 15895189.17 12500761.89 16311711.24 18534449.92 21285146.13 16267979.64 15372101.24 23405169.93 22618444.31 17854253.32 17467220.31 33465321.43 33863864.57 11923246.03 12135880.63 10001046.19 13592649.31 32650106.45 33209630.16 25190481.45 25882822.89 13896823.29 11821851.87 13429882.73 10293582.91 7973899.916 13107915.77 14252652.66 16401978.31 18949436.3 13484181.44 15910181.98 13480300.64 11361815.24 16591279.45 12650454.04 15481130.58 16497232.81 18454496.75 26142375.88 22826606.46 15360792.73 14565642.91 16004545.71 15131959.27 14946925.68 12599997.99 13930039.54 15794949.18 16741631.7 16448987.6 16516082.36 10806039.32 14774387.12 14611257.42 20641255.78 21431292.35 19690228.79 16492066.92 32596986.61 32807084.94 35732199.92 29230811.57 14663445.84 10756657.46 18129412.36 18248293.08 29222486.11 28013263.55 11476824.23 10318089.55 13056299.04 20267239.55 15805775.16 21970647.8 19254634.5 10042952.38 12159956.8 12023519.53 20511667.61 12718422.75 11588988.62 14010060.52 15842864.74 15792631.09 11844756.07 15222285.35 28695279.37 27288923.98 20380814.14 17958424.6 8602523.853 13475225.6 19275476.26 11739364.59 16299802.41 9404867.769 21199327.45 13094106.44 13855980.19 17718899.71 20728593.75 18782335.39 18987419.74 21847665.41 21697234.06 34149692.12 36327816.48 33545248.98 18602610.78 19045257.31 13249813.61 7618966.183 7059197.698 6691259.971 25388607.99 22628108.87 21108028.33 13475780.73 14109591.84 15559678.93 18621412.61 23194697.06 19354654.77 17305395.83 10976075.76 13738282.89 29025503.19 24375072.77 21042870.88 21986218.71 19270138.51 20397614 13895077.06 21123717.2 22329628.81 23928575.66 15264058.98 21328426.43 16699254.71 9732300.324 23075235.85 24588452.71 21204648.56 17057058.6 28135177.81 19624051.82 21415052.95 21614469.29 18695828.32 19335166.12 23658302.21 28573290.8 26549532.85 5783738.016 6104850.733 7204877.284 10380230.35 184.072_25.8 - - - - - 184.072 25.8 4 184.1413_112.4 535051.6402 825689.1864 479306.359 440138.9165 0 0 0 0 0 1190352.119 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159212.2767 0 0 0 0 0 0 0 0 0 0 0 0 433951.8894 404552.3828 803295.7091 323333.2592 331984.413 328310.916 0 0 0 0 0 0 0 0 0 0 132060.6587 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195447.9072 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2156177.068 285696.0429 304366.7882 294009.5609 322233.8309 278765.3487 280781.8411 0 0 0 0 168686.0216 0 0 0 0 0 0 0 0 0 0 0 0 0 0 543012.8365 0 0 0 384319.3929 0 0 0 316880.9459 116845.0503 0 0 300647.7148 0 0 0 0 0 0 0 0 0 0 263690.2005 253377.4598 342734.5263 299633.0547 225951.8699 197680.7944 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191349.1313 191030.4598 316269.0444 303478.8034 184.1413_112.4 - - - - - 184.1413 112.4 4 184.7712_252.7 1364092.45 0 0 2613959.244 370117.2429 387979.0444 163075.7616 638019.1866 386081.3525 185929.4821 213206.9133 170580.6452 401790.5585 113919.9081 2434214.088 811688.5677 2487830.926 1786135.137 485469.8725 113644.7359 225405.5268 0 156182.3718 801260.1943 480534.1216 541771.0993 270263.0601 469182.6675 0 415694.1402 0 0 0 0 995295.4094 401646.617 0 0 0 0 0 0 0 0 461582.281 629230.1662 1405934.769 1209363.401 0 646546.2978 0 4735472.545 277307.262 340888.1091 0 0 740235.6 0 0 0 0 675189.6874 748307.9759 689741.5989 823547.2162 25446.17491 199918.2235 630121.2179 0 0 1162498.616 0 367357.292 393310.5676 2091133.055 0 466411.4743 413290.4146 23349.6316 246489.2958 480053.6139 1626312.502 148368.5542 2122451.765 649469.2172 0 2525338.306 161923.7847 1389130.547 679139.4286 0 548918.904 338460.9414 291768.5661 0 0 947381.5863 753724.8074 0 2859244.512 150014.4563 173030.9007 1318308.151 1807991.531 1946741.394 2167326.686 745474.0363 0 1817402.981 664233.0844 0 0 597817.3028 862403.6023 1954358.132 1044405.368 0 2349620.379 1925496.124 1136093.079 148339.3918 146243.273 1387675.89 970630.9406 1132365.865 175053.7928 191981.9468 595962.4402 461935.0561 1813545.004 0 115551.2478 500811.654 0 416526.5569 1783447.13 96993.30576 358085.638 898083.0632 909949.4105 127344.8587 112344.794 2952517.879 0 1258647.22 2717761.615 1482270.826 615012.4741 192051.6286 236907.6062 0 0 277929.2686 0 0 0 198824.4437 435220.4696 551393.5174 381426.7406 0 0 1822636.801 718194.4155 557579.3473 297893.9146 0 212682.1798 209174.861 0 0 1014763.726 0 0 0 0 0 263948.5366 0 0 0 1193843.367 0 1380631.843 1122949.486 193466.2303 743322.5067 0 0 0 3255714.39 184.7712_252.7 - - - - - 184.7712 252.7 4 184.9151_193.4 1184032.844 543174.1738 269401.2958 518966.9641 2028652.117 2619422.997 4507328.388 4900162.97 4615725.805 2653391.8 4272534.848 4008883.592 3782093.226 4032271.103 4305119.17 3413211.85 3566773.85 3935781.544 3194266.192 3211675.263 2743065.208 927726.724 2735339.522 2578138.7 1786381.879 982644.2361 2467612.575 2066906.153 2535394.906 1443394.307 2700513.399 2663654.789 2440469.044 2490741.295 2628471.829 1617472.024 2515907.289 2890853.18 3416024.362 3087217.914 3319133.048 2746210.843 3046717.517 3146979.057 3029518.444 2870389.107 385022.7749 426331.2415 57144.78696 642006.1802 293079.0425 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311935.0628 359572.6707 0 111956.9167 1401445.865 1008811.587 204299.9077 139151.7255 135196.6883 155587.6568 1360375.994 140788.914 185270.5367 112197.5856 97777.29539 72517.18122 81812.69696 416301.2688 280012.8774 125957.7325 259100.1157 206614.7066 184324.2667 288050.4889 248664.2517 234728.6026 183425.4072 118358.7378 227359.7292 144270.1231 75911.05506 258618.5244 424842.6519 527111.3466 135034.2171 156396.6858 175379.7553 406199.2193 341445.5704 193786.9669 238432.4471 138690.9283 103910.1676 211961.8392 135745.3752 109744.4367 105667.4074 214767.656 262348.4308 255939.6902 93854.69699 120375.2107 834349.6705 811645.1183 53659.79532 21465.81147 218725.5948 177092.2816 357525.8034 159931.9484 36549.55164 164939.4156 129488.9756 170542.4389 164165.3626 259607.5651 102957.6555 266927.4282 166567.962 87396.79136 233833.5308 402191.6556 368535.7367 351754.0463 216672.7731 244703.8076 110463.4442 504403.1609 280585.3147 150849.1885 129379.8823 254380.85 409719.5176 488819.7989 253213.0848 223827.935 167308.6928 279073.7146 86237.09141 399154.4473 174552.1481 193331.9013 160652.7282 296915.7748 468427.4175 238394.2249 90166.14806 819286.3185 96869.23077 185.0115_21.6 C18379 Calcium propionate M-H Unique NA 185.0115 21.6 3 185.0213_27 813293.0375 929119.9195 2088730.128 1590384.177 2407580.022 2710921.805 3226138.387 981868.9586 3252143.529 3398098.492 2450641.713 4438513.523 5132040.878 3319016.376 3762999.33 2599735.154 4542816.49 2394652.637 2562715.689 4125004.775 2024430.473 4347284.055 2796388.661 5386607.171 4456012.669 3031046.584 3557998.06 3042252.72 3072776.55 4254013.265 4660061.912 4513418.646 3403824.413 4057812.839 1539953.779 6003344.35 3841800.032 4183966.231 4101205.74 2712482.527 3233865.989 4202348.934 2986201.072 3473814.443 1793445.356 3765154.986 1470424.856 1808569.84 1383464.439 314679.3889 396332.9531 73922.00156 2828506.582 4082586.08 3133424.646 2781650.828 4251213.74 4169718.515 2921137.638 3000896.241 5111276.952 3841705.086 5406246.217 3325349.937 3267502.39 3241910.717 4330777.57 4356314.08 2850851.794 4485250.402 2171987 4479909.439 2379090.704 4223335.515 4279778.782 2907302.212 2862899.862 3087591.456 2242972.6 3862052.162 3732894.165 2415574.059 4737179.374 4502175.993 359337.8052 4140024.669 3832436.635 3280936.69 3528774.046 4132841.866 1670641.369 3508608.123 3669658.665 3677459.501 108661.5844 169655.8213 596357.7104 1238488.557 602497.3618 515503.4588 2114866.229 2161625.302 5280203.515 2574364.178 4236750.817 903283.9006 3948022.69 2185733.432 4209258.855 4774133.073 2766507.646 2276049.977 3664586.314 486164.0986 3529614.558 4216337.818 2921713.848 3576295.722 3975295.973 3636226.326 2579660.945 3323054.026 3695811.86 2684553.379 4471377.09 2789903.232 3328480.529 4071049.052 4531855.394 5007642.882 4106148.283 3466520.806 4039720.186 4124605.213 4752339.791 3831400.53 4266832.48 4183508.296 2658431.334 3193610.421 3375570.294 3903627.619 263877.2759 291635.8984 1682420.545 1411168.411 1603581.352 620308.281 2759583.064 2698870.257 4124280.037 3088112.284 3755537.354 2658466.949 3236938.608 2998754.335 4405823.643 3249653.622 3762309.174 3792917.711 3082567.336 5166953.893 4186566.276 3357046.236 3646480.857 3372261.38 936587.6596 3145029.837 3045604.109 4171340.861 3406137.712 4683897.35 3114917.946 4037001.112 3832709.737 4512075.859 5190989.732 3743091.702 2286962.393 3227033.176 3685634.432 4341933.16 2559302.963 3431339.792 4903522.812 4485539.559 3727343.135 507242.4983 426865.6018 1527662.016 347714.9154 185.0213_27 - - - - - 185.0213 27 4 185.0293_26 3962132.722 1395730.11 952495.8437 953539.1634 5126060.989 5150531.22 3722827.306 2995856.392 2649788.291 3109983.151 3867338.164 2971208.088 1946531.964 1771864.586 3383136.607 1823279.114 4008762.659 1344230.363 2623360.974 4141705.87 2089434.741 2941744.406 3757389.364 1243486.962 4883461.087 4626574.158 1733356.583 2232108.707 1624156.776 4133723.095 1582360.444 1987025.378 1761181.397 1925805.715 584985.2567 1582949.343 1836600.405 2032871.84 1638878.026 1422262.103 2204749.151 3147239.713 1670135.253 2300447.623 3932396.141 4951247.802 891609.668 1100615.219 1332104.112 1539389.633 4856526.079 5600643.679 3687040.391 3765340.959 1885050.472 2949543.926 2481181.503 2552958.232 399580.8115 3071922.947 1107020.788 1779513.705 2347917.105 2599595.428 1839900.434 1552367.717 2012818.75 1792169.885 866138.9547 3260978.692 1729250.469 1906560.667 3751242.476 3558717.026 3072808.843 1721334.131 1659947.059 1403108.703 1451821.456 1336826.443 2727124.257 1716820.875 1750810.797 1656534.742 1947664.804 2715728.32 1927771.716 1449671.36 2466138.746 2416414.436 2237553.754 1862039.596 5744658.227 5229736.775 4960170.999 5204360.101 2277392.702 1323777.673 2443729.703 2194788.371 4262682.151 4333624.935 1498838.492 3149028.91 1628607.576 2140427.202 1586400.496 2200737.485 2618818.046 1135476.14 1578418.076 2342372.235 2068336.928 1744468.385 1247235.449 1714340.962 4513361.775 1729048.603 1942863.177 4614862.679 3872577.083 4358140.901 2163011.043 1755291.231 2137285.949 1400909.15 1955170.781 1601170.163 1750771.826 5811383.683 2200553.732 1459237.299 1593674.264 1844718.681 2366930.844 1986766.682 3502139.836 2501224.759 2524036.547 4661839.208 5726154.65 4816254.901 2252847.48 2177096.481 1344425.9 1297593.512 1493705.003 811402.5473 3847145.252 3333164.347 2240963.5 2073783.532 1400374.172 1682952.941 3048282.168 2661653.501 1955447.546 1640177.341 4800934.571 1150509.893 4147594.568 2846527.435 3083279.262 2309416.832 1526813.706 2530991.799 1257167.997 3476270.985 3507839.395 3330011.218 1629881.73 2434154.116 1891281.052 3752316.867 4197512.65 4007616.878 2813710.595 1515266.853 3056051.114 2394837.566 3324671.087 2639007.992 1933945.868 2030233.567 2982324.571 4411482.315 5258689.448 3305762.432 242113.3788 548716.5544 3077632.646 185.0293_26 - - - - - 185.0293 26 4 185.0423_24.9 639332.9427 0 0 0 1925861.957 1952440.73 3432969.758 14873332.13 27389910.19 6796256.05 12479247.76 25992557.66 28314892.94 1828907.424 19322159.39 19775425.41 18525188.27 14316769 8182961.377 17102719.11 15081522.03 1528058.496 19200949.95 27291263.86 1756726.104 1679806.104 29411897.82 32142000.9 23217318.64 33633856.34 16388270.2 13640536.76 24223706.39 29117521.04 10839089.44 27498447.87 24489605.14 16400658.79 9863700.375 32539635.24 12523177.06 27945952.27 10854687.94 7565012.877 2157940.54 2011687.478 0 0 0 2346404.693 2805721.698 2462859.031 3229894.232 4132522.465 6370146.544 9169332.845 10456854.24 12017790.25 10014070.78 29619522.79 22239743.88 7608782.946 13442523.83 4579691.75 9875397.09 5798734.248 16004168.59 28452150.97 23608010.24 36685749.12 12650515.13 6490698.638 3745758.793 3284126.867 8474032.55 21918399.18 31379813.21 34204926.63 9866332.621 26333307.81 14754989.79 12187858.76 14967338.43 42186062.8 16685539.19 39372659.17 17861519.84 6243393.399 2968744.815 12307663.69 25375600.87 11004398.24 3823441.231 2204791.138 2866104.421 1666470.117 2827012.491 3106108.02 3000312.617 2773927.25 3897252.944 3768041.488 11010289.67 21185227.45 42930359.93 1655301.217 16553004.65 2389387.872 3187677.152 17696702.14 17859697.39 9327025.308 11762351.28 15081294.42 22451108.4 10743293.7 11782067.33 13462937.72 12636136.65 14892356.16 2382075.281 4048105.828 16373819.1 22862728.58 24027912.15 17616979.28 12672493.25 17688282.13 35586124.98 30074987.54 14129677.18 30314475.38 39473890.79 11829397.55 48084899.45 11807797.39 10381191.06 14842562.91 6663878.965 9498788.503 3734738.893 3029683.065 2492940.919 3181213.757 2548515.175 1685826.593 1597882.578 1275774.266 3798809.272 2657610.973 18713531.1 7168072.348 15312102.26 10752430.59 24936935.44 10644678.49 10150094.44 42427164.27 21270080.99 23670527.67 7160517.734 19412608.79 12908618.32 19539088.65 13768281.3 20817009.31 5816828.391 2530791.742 0 12432038.54 17442155.66 30729682.05 13863105.18 14143096.58 19934343.84 19785647.91 14786196.15 18220869.07 25465561.64 6011629.69 46894171.61 15681376.25 15842485.34 22257310.7 29295868.41 2468607.4 2359297.749 1143955.546 1138072.157 1100235.068 2889435.3 185.0423_24.9 C09956 Ohioensin-A M-2H Unique NA 185.0423 24.9 4 185.0556_23.5 427025.8543 5275675.282 2583973.264 2897276.677 263525.499 423483.3685 0 163741.915 290099.5303 179120.339 221441.8186 810010.5055 260311.4448 522744.4141 691081.9401 162465.5337 362322.312 443751.5123 179507.6669 159036.2645 137075.6276 208491.7222 0 0 219016.0004 220626.1273 511080.4412 0 0 187072.6654 113692.4758 0 0 203380.5878 131247.9957 740181.9535 199038.943 0 0 162184.4848 0 0 122649.5815 155918.4519 432024.6576 382865.7479 2507515.559 2118675.82 6961113.24 4797290.589 2342328.311 2450897.379 0 0 0 0 102445.0574 0 0 33659.83303 0 0 469947.2019 213407.7592 86750.52634 0 0 0 1194664.064 0 0 0 0 0 0 17759.94627 0 116618.766 490582.174 0 0 0 68983.39097 493572.0337 0 68520.69586 0 0 0 0 0 0 54400.55832 104343.8534 2156476.857 2203616.601 5521721.54 4520449.104 2188078.857 2018377.197 0 0 1184716.195 67161.29784 0 0 56910.16589 0 101916.1556 211189.3231 142098.8515 69010.89277 728684.1042 0 0 0 0 0 0 0 0 0 0 0 147418.2351 246517.1163 34659.56917 114135.7472 186025.2169 196195.7177 0 646009.9364 599824.1958 55386.881 127290.1678 58153.32384 0 0 0 0 256402.0011 85459.4548 2781088.291 2024337.466 6322179.046 4511410.303 2197047.58 2286842.078 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 108637.1723 198117.611 0 0 0 0 0 0 0 0 0 0 2157154.683 3224872.24 3974920.169 1474358.547 185.0556_23.5 C13672 AMPA;alpha-Amino-3-hydroxy-5-methyl-4-isoxazolepropionic acid M-H Unique NA 185.0556 23.5 3 185.0671_138.5 629607.0282 368738.532 327065.1969 282347.5098 310396.0303 0 405609.3124 324160.48 339991.557 404097.5986 407678.4507 363497.1242 318991.3309 338377.0349 346415.0506 196833.3569 300193.1823 360581.6661 458972.6581 112314.3657 298060.0156 273622.7572 283622.2206 280344.0739 205019.2379 0 193260.8745 323909.1089 290023.6738 371552.4373 192319.2792 224691.1869 0 180280.8086 336568.3349 439415.514 136834.4844 257075.0913 359786.5411 301438.5991 240602.4739 180943.8312 310496.4671 166827.4341 0 306591.5667 210107.2006 191911.5335 242399.3168 290262.6117 0 222905.2943 294027.4501 371479.9851 119612.1288 379244.9849 228166.7662 163181.444 300013.0047 414381.5189 256962.3135 310346.6459 387659.1622 243055.7477 485879.1794 405858.3293 342778.7628 323635.0406 126335.9638 376180.2399 147406.983 332319.7902 0 0 314595.8381 347051.781 450961.9753 50904.07163 395672.2137 221443.2576 496932.1706 354848.44 306525.6694 380278.3163 235277.0398 368353.5536 439873.5714 256236.4357 260382.1642 279642.0791 208838.8004 210787.4755 267424.3868 299621.8336 0 214443.4649 348198.6941 320433.8022 266602.9796 321101.4861 269856.833 54245.87585 234306.8213 416307.1285 524295.539 350405.2739 148259.453 254123.2699 343510.2963 358083.6391 395760.7213 365903.1839 380711.1184 243410.605 330130.6109 305381.0148 466837.0378 239771.4268 360603.8187 459474.8229 298930.9828 250325.5743 247544.7963 302894.6264 185009.3143 390084.5233 332750.0408 343898.6286 293844.2716 343925.1661 278127.1617 417411.7969 372015.8356 280063.162 262776.6234 453641.5228 308537.0333 416694.9301 213747.3222 0 385828.0825 341401.6251 0 206454.1049 334946.6395 0 292051.7411 290603.4825 241382.2909 336998.0654 0 358260.4616 313339.1824 404478.8578 424399.9269 498878.5306 358776.1723 196510.2308 459172.5068 384603.7409 309940.8926 0 313781.2824 0 235046.1052 249709.8867 397529.6121 0 320040.8084 287417.7492 300665.0685 397292.8818 361098.1773 378202.0023 0 188568.1113 191583.1026 409831.97 0 283616.7782 208324.1008 0 151673.4515 324372.0817 214023.0528 0 279061.8416 266949.173 343131.0594 394098.0015 304772.8961 185.0671_138.5 - - - - - 185.0671 138.5 4 185.0754_24.5 169723714.9 153942578 166619909.1 167863004.4 498887033.5 485735185.5 218382347.7 206306594.7 174779187.2 230028406.6 223828909.7 183481621.2 185421037.3 269820869.3 191893194.4 214528432.9 192854971.1 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170427803.4 130856963.4 198449474.5 301313339.6 225675029.5 303685674.3 282880503 148786489.9 159055896.2 171926662 300017119.8 173898254.1 165743827.6 197768770.9 216307126.7 221638990.5 182738904.6 224290646.4 415690839 399268651.6 285954339.2 236251988.4 134283352.5 179828026.9 272183155.9 193227198.3 239649266.8 133295561.8 311307381.7 196128335.6 201684742.6 273013093.3 303115484.9 270958222.8 243862500.1 316746937.5 332836872.6 508965928.1 510335212.9 486846876.3 263937898 251524511.8 177957020.4 118912800.3 83830919.95 90990858.65 357496576.4 320983630.7 256927006.5 202584917.4 206205620.2 215534733.8 302418650.9 338545965.7 276280811.6 247793919.9 162673085.9 204568305.9 448177923.3 337006601.5 343849736 293522445.3 260796162.8 286244788.2 211384662 306077201.4 307270038.8 316951697.6 223027213.1 300005990.3 236936412.5 141041926.6 356677640.1 316549101.6 300642686.7 242880161.7 364595365.6 273624138.8 357007360.5 309356336.7 265491473.7 270504941.9 351857138 401609637.7 389871027.7 81104203.82 95661394.29 112304940.4 141706995.4 185.0754_24.5 - - - - - 185.0754 24.5 4 185.0809_285.6 1690691.47 847023.8556 514179.7424 560614.3852 685917.3204 609905.8009 418578.1477 499889.7484 570432.4062 684441.6706 663653.396 512123.9691 505016.8062 699168.2307 707385.4311 446083.2216 374365.7015 414619.8234 625837.1607 220134.374 517165.6938 370146.6633 554706.1288 635009.2902 480390.4279 635460.4713 624446.844 535019.6412 451313.0563 467741.7995 443359.1628 455107.3148 348846.8615 754251.2181 439391.4093 402009.3827 420140.0734 582557.7211 708477.789 716111.0941 415099.7631 400529.9614 863854.2773 604785.3435 643707.609 386430.6703 608425.4367 644332.7564 427216.5918 396948.3358 514390.3759 497927.7681 761951.9166 541978.6011 499621.7227 457032.0679 397342.2002 468893.9674 679766.6517 484960.6022 369869.0981 724114.359 262276.622 418796.4289 490629.4676 498050.9035 639341.5647 602325.0502 345220.5188 689264.5209 611724.6641 353173.7139 676311.6926 624860.5086 418927.9982 514365.4958 435677.7813 491609.4902 364231.4382 530833.5856 712389.5109 609272.4992 474237.2831 495257.5862 568712.8911 408652.9425 480295.7961 495106.6188 1182924.316 431763.5948 365006.0946 853397.2138 582150.6702 630042.3146 486938.3586 1322800.185 628751.5017 1118636.634 336795.5133 868316.1153 528695.2269 436803.1815 412655.1296 428366.2474 545853.7395 649867.0705 590989.4221 692097.6427 508191.057 809422.4421 702376.6168 600000.5339 324278.7676 582974.5656 453502.9495 605040.4769 443093.3324 520655.9258 546160.1124 548835.4432 520229.5025 696722.0267 532596.5926 139648.6204 581487.2446 856448.5107 701648.4379 619104.2971 526621.2344 208625.9821 295607.0979 628112.6927 594265.2765 516048.9246 456727.4701 509268.2511 400276.6319 609172.437 556670.2242 689847.1055 496072.2159 380059.5508 1393645.16 717225.3818 676080.6952 296301.9529 893626.2296 505868.3458 552521.3138 624245.7854 1060919.367 745111.3271 491013.1696 516593.6608 383020.5945 751901.485 453494.1218 809659.8909 421147.1073 880805.034 767219.7863 828095.9868 439663.9548 372414.8592 300304.3561 393274.3435 466277.0519 282968.6748 541435.5714 484193.4685 377100.4142 492030.5819 740041.7102 370884.2389 616256.7355 465810.5504 553680.8149 260169.7483 618224.8768 558375.6549 512924.674 332240.8605 670734.1555 724692.1775 418985.1062 312957.5774 544813.9092 1342520.576 750577.9487 972347.3804 237073.7014 185.0809_285.6 C14112;C19409 cis-2-Carboxycyclohexyl-acetic acid;Dinitrosopentamethylenetetramine M-H;M-H Multiple NA;NA 185.0809 285.6 3;3 185.0811_149.7 1976990.369 919043.5671 985749.7274 1418547.043 728976.2963 1420529.448 771245.6396 645165.8942 1029537.14 772385.8832 832548.3697 740265.7373 919137.4349 1243660.165 900448.0339 932053.5253 986044.8666 644763.6457 1067222.557 1594779.849 1317924.301 1742425.057 1656792.62 1422449.765 1560650.079 897692.617 1010511.992 468330.8923 598132.834 471934.7976 1062105.438 1088248.059 672186.1353 971073.2481 1591128.421 918835.5278 1350296.919 0 778726.5201 1254078.019 1159428.977 1535859.124 1030600.288 1051366.845 1526216.048 1440662.471 891474.9793 767844.9184 661928.7986 1570280.379 1363412.377 658238.2561 1513050.367 2079763.088 309716.2238 660264.2107 1110241.696 1352677.948 932637.184 880588.1892 582339.6462 940681.9679 1119215.527 1313374.429 1259386.838 869224.9542 1037823.733 638362.1358 1096644.097 987159.6621 1019712.683 1475964.515 1161317.815 1123910.256 686893.8111 1225716.636 656197.3938 673538.9092 683996.6513 838899.142 577817.2505 1702340.12 869901.1669 754377.33 1077728.926 602655.2451 810540.5482 1054867.095 690825.5643 811342.5817 1031178.781 587601.4633 1565323.871 1337867.459 995326.9873 1135504.56 1242527.736 916860.1417 1488305.932 1007910.223 902743.865 2138160.258 839360.5285 993868.8211 911738.5288 968564.5026 441586.0448 666087.9123 654416.2699 921800.742 891966.4786 916889.4742 1673692.495 1184911.929 607384.2711 816215.2382 893329.283 1004585.613 797533.1227 741474.04 1227980.177 947029.7994 1144429.188 1127557.198 1010965.822 469148.5816 924290.9188 1571857.308 694590.6336 418289.4604 824882.9987 864067.7757 783216.1499 1138006.909 869579.5883 1103417.689 1308887.767 970303.9984 1270323.218 1811181.363 1236915.018 1738242.571 1151966.488 702088.5668 562683.4359 907613.2752 1384688.291 750346.0566 809376.2733 749152.5848 662038.3098 543591.6125 598166.0416 620401.1312 1391902.935 1259949.757 1699289.298 798323.3051 1102483.626 1233361.325 1065109.302 1324991.978 1359557.617 1025715.165 959564.3783 335957.81 1027573.537 1165330.242 944185.9716 1026626.413 1705799.18 1112966.965 1029747.218 494800.7781 692486.1917 898830.4547 1000393.95 545907.6016 726662.7762 1577312.411 965554.8574 1018015.797 1226207.669 1264273.202 995560.6685 1588840.934 1181102.885 601649.9907 953803.5049 805056.0169 1038797.912 185.0811_149.7 C14112 cis-2-Carboxycyclohexyl-acetic acid M-H Unique NA 185.0811 149.7 3 185.0963_59 5041856.991 871282.8559 5521773.884 5491052.136 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 4820730.782 4847192.97 681693.4416 1001266.48 5577089.95 5743294.2 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 4455116.243 4712331.226 869256.4574 1157930.445 4324575.217 4403180.636 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3649738.885 3794509.116 1072050.054 533260.3876 4675234.592 4729730.254 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 0 0 0 0 0 0 0 0 0 0 0 4899317.835 4769312.837 579374.9909 4679003.508 185.0963_59 C10702;C16694 4-Hydroxy-3-prenylacetophenone;Plastoquinone-1 M-H2O-H;M-H2O-H Multiple InChIKey=QJAPFSSVKIZTMR-UHFFFAOYSA-N;NA 185.0963 59 4;4 185.1109_200.7 483662.9789 587497.833 440606.0155 490671.3063 369253.6645 793023.7949 540218.8962 692034.6819 742244.5674 527306.3903 273171.4135 335634.7368 723300.0716 953473.308 741594.5365 628566.2958 710562.8223 552636.9397 270415.3986 499453.1788 510494.0217 560928.2228 655348.2796 489093.3514 267979.5578 567943.328 602248.9194 1195181.527 650606.6688 572348.3042 643444.3867 705157.302 483554.2101 732843.9714 530132.1205 569428.6519 393015.9417 496635.5174 697722.9365 392786.7848 851516.5719 931658.5415 652550.9519 841727.7002 572789.8346 577932.3086 349398.9963 433564.4442 389216.7788 719446.9931 383183.7032 662863.3624 414726.0833 472408.4351 771632.3869 1081000.984 767339.4286 1133013.707 699458.1158 422233.3957 561350.1884 942149.3998 551114.011 572612.6658 319365.0095 588304.8968 247609.8416 370707.3352 649257.9302 226065.9236 554911.4216 547556.6627 454602.9179 492035.8778 610471.0993 730113.0028 749981.1785 631443.3605 491136.3146 517780.216 689647.412 427827.5857 628987.7508 395362.1727 721559.2734 627232.2112 228631.8413 552451.7885 418018.223 259848.6619 283554.8174 539006.2861 428254.7357 763928.2636 991812.7979 438691.0768 501820.0943 647895.2015 342416.1212 766316.9779 184543.9862 290737.5427 457438.8617 668200.7359 692865.9604 666563.6264 736286.5452 554001.4382 602085.1141 951503.4242 601034.9061 789177.5064 706918.0787 391981.7147 545656.3345 533089.7996 321788.8558 298451.0552 677704.9788 337557.6872 574605.835 392477.4911 625566.4106 654359.8463 321424.7046 548818.4801 695991.7956 905253.7717 565477.6141 447232.5017 846632.0544 699558.2433 507681.6089 838650.4037 456647.7143 278308.5683 424807.6978 571800.1596 422995.3208 543244.8362 652074.3869 1069396.605 617996.0448 808987.9628 265504.6194 407043.4436 696879.1769 660651.0826 529793.4704 400558.129 291962.0059 518217.9942 622707.6417 462165.7498 455058.8925 742133.9796 748909.1726 580280.834 619071.1331 622887.5663 515034.0827 426495.4545 327003.0567 373551.7434 542945.0073 594439.4898 756439.1313 502848.6982 656423.0186 765865.9999 936444.0132 628552.4051 850266.0349 551839.6399 604661.1072 379407.3219 456099.4399 276727.4076 419177.8658 527735.3166 794487.4463 408752.0717 601196.6577 576425.073 677514.1786 807918.2105 356987.8662 541876.6026 669697.4549 845544.735 479457.1909 185.1109_200.7 - - - - - 185.1109 200.7 4 185.1173_290.7 1064495.793 1821463.95 1135445.88 1103219.569 1169473.735 1177858.104 773238.1268 888156.0664 1034148.547 851925.7099 534404.1052 1013535.16 981660.4475 1038396.186 923750.2931 964083.9907 981088.1922 1036120.811 981766.4208 831828.8325 883796.0668 689883.0767 888272.4917 890567.32 929271.3527 792495.9286 843126.4487 863455.3058 646489.2209 909214.8322 440092.5855 732374.2728 392751.5903 389562.8126 905026.1318 693881.3156 686094.1711 673376.8042 660440.813 653619.6217 923106.034 453568.024 658615.1702 665486.8802 937210.0533 638715.7224 603128.754 774740.0431 804458.9985 851127.3756 1225036.975 675905.5677 891146.8538 966500.4657 600408.807 908321.2385 780102.9734 1018577.8 502895.6177 577439.3269 717835.3184 880952.0167 1247060.7 1135583.204 1171040.335 1146565.012 1032847.862 831615.3566 936484.3804 537664.1051 930539.8822 936759.9072 413925.4948 983928.8354 841957.8594 832606.2801 1196565.299 891933.8249 705261.5007 590849.4534 915304.6081 1057232.848 638620.8575 752485.3258 873445.3895 796802.3958 872725.476 678848.11 858821.625 700766.558 938530.5053 755279.8549 731744.0336 941842.038 555530.26 1094535.625 544606.8232 504172.3679 531346.9391 523616.3954 594529.3946 817923.036 724026.1992 858754.7964 880713.264 682432.6457 1184360.499 888657.8768 1021335.734 853384.591 1127860.904 1060629.962 564670.5924 602770.3571 747164.1387 875772.94 826358.5434 809770.2812 877487.9332 1061940.525 562355.9269 791078.6333 635908.5304 993108.5984 735343.2717 757855.0416 1105684.88 1087730.62 1180319.683 833901.1665 1190703.777 720577.3859 854369.8666 1007304.447 807655.0415 1051029.278 970619.4905 997127.7978 1101005.344 957855.1855 815175.6999 685144.7686 394341.6788 1123606.019 863060.932 1086997.454 467809.2389 532161.8097 763754.6172 931550.3042 1016377.065 706287.4374 864982.8753 933109.5847 908489.9813 751057.8274 855923.5541 976020.6779 874584.8568 650960.9339 796501.3354 566198.4882 606046.1999 1006336.936 930293.9633 775455.9816 966233.7899 893895.5248 759041.6945 1028546.908 925665.8199 919170.3403 1143137.765 814232.2589 889012.6782 1044573.842 599935.5158 905667.4167 515018.8596 915876.3739 1008359.213 1126508.241 1020586.428 872407.6378 976309.0004 737201.9006 930168.2561 1117580.84 821817.4443 485778.4213 519175.9665 185.1173_290.7 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 185.1173 290.7 3;3;3;3;3;3;3;3 185.1213_26.5 3522381.328 1704537.312 876214.3023 934160.9956 4602961.823 4976550.478 2668425.27 3483113.673 2007385.746 2128085.726 4890082.359 3418070.165 1634957.32 2381619.058 2817143.808 2081070.501 2038683.237 2660555.984 4179031.239 4253064.369 3138840.513 2600710.387 3666103.713 1775921.682 5605509.877 5766719.054 1193375.032 2772240.679 1890713.536 1985856.445 1636494.891 1669480.636 1818595.828 2178105.453 2292256.335 1700460.499 1722410.847 1994183.368 1622132.029 1380609.591 2151563.736 2900615.303 1282233.489 2122606.779 4458334.581 4219151.152 979037.1897 1005757.541 2460529.93 1496888.738 5879256.712 5236188.22 3264953.576 2920348.65 1543146.724 4276337.984 3469740.857 1238420.182 407590.9287 3986447.265 1828632.271 1811567.537 1809057.818 2783599.792 2411027.601 2044513.723 2641496.62 1724896.16 1856972.909 3465656.972 1832867.034 2110463.072 3830482.606 2972724.962 1617031.722 1612887.826 1754330.307 1643697.421 1498229.085 1427951.844 3917245.273 1740822.094 4567012.531 1643697.138 1820579.429 3848365.136 1546793.262 1640737.334 2297083.334 2250584.171 1981991.815 1872049.626 4923872.792 4841450.614 5250161.521 4002175.897 1388677.819 1151355.628 2612728.697 2886108.8 5687917.77 4559681.045 1669114.585 3260458.36 1231758.227 1967317.702 1593468.309 2340369.987 2110881.888 2245013.455 2493723.226 1391177.7 2469176.094 1045594.574 1304867.868 1656380.866 3134465.822 2242939.605 1113807.845 1617275.195 4588110.525 4716865.562 2136714.186 1684453.911 3204160.114 1325018.798 2131188.659 3191652.259 1619107.385 2693863.645 2236410.06 1420504.847 1609514.712 2427325.824 2429963.545 2104813.022 2061894.501 2949098.224 2705030 4597561.571 6584578.331 5846622.794 2785039.31 2199834.706 2423969.968 818555.0624 1196696.518 226141.2474 4092532.075 3814622.57 1952939.076 1654104.603 1332615.236 1794974.701 3038614.35 2764648.422 2050952.177 1556448.479 5089912.825 5612126.522 3678224.829 2526453.431 2836330.909 2492543.129 1726486.189 2738267.801 1291664.425 3734624.657 3381478.249 3071159.625 1793017.023 2362428.375 1681832.427 3374382.782 3175766.643 3216494.158 4102082.808 1608551.22 2860071.091 2615669.361 2863698.29 2498338.429 2228332.911 1876708.975 2545352.891 4498034.227 5259419.279 1736459.254 1169744.289 366034.9819 3366539.199 185.1213_26.5 - - - - - 185.1213 26.5 4 185.1537_291.1 1637768.032 1686009.439 1616827.21 1029086.4 1408833.417 1438086.462 852565.1647 965057.6581 767324.6198 943944.0366 780188.2501 937094.269 966351.8455 1471035.977 1370428.92 1328476.284 1250237.16 1028575.25 821673.8428 824962.4805 777909.8278 800831.5052 856000.6219 728415.0158 803049.5079 940428.5235 1074977.486 1144203.822 1545582.256 1277290.933 653307.1362 934425.8384 789768.6805 841550.0714 718259.9952 774795.1985 637433.1005 637550.0124 763043.2885 768374.41 1085543.058 1103523.32 1333421.325 1099361.619 994869.2821 802611.466 1338805.313 866509.3991 808866.7049 970295.3129 1289595.531 1123510.182 1017998.847 1426475.435 1290298.528 1605808.738 1154455.863 1130568.492 839362.3652 828753.8293 779990.8949 972730.5532 738793.0817 1215556.307 1431763.354 1281642.762 796744.0255 1122523.443 963288.593 544108.2829 1008786.86 482660.882 693234.1431 849430.665 896216.8514 724664.8371 874612.8588 979769.9707 1170571.755 1266305.435 1126563.406 1059698.386 729686.4529 1086649.517 952005.0345 932336.7363 844100.6024 982063.8849 831210.5047 890931.8387 937739.4602 1095092.022 989642.8119 1268572.465 1666762.043 861834.296 916214.3049 866974.0964 773033.9695 749225.2794 644759.5495 692335.669 686142.4388 751955.7852 948387.4765 898447.1192 822968.2965 1172220.395 1163329.033 1264732.902 1163381.085 1223650.581 1095899.219 1221195.252 1103245.21 1167210.394 940326.7238 744876.4022 1107250.354 1040541.333 976013.0982 808805.0871 966778.6375 833468.191 840481.8742 592687.9186 1224362.804 998538.2634 1129548.267 1178054.022 1029473.31 1114211.985 1015113.319 782936.8535 856479.2801 1067986.994 1041832.792 946242.5552 1070491.201 984734.3394 1135175.274 1335143.324 1656698.071 1502479.243 2536453.197 886423.2622 1725060.694 1228335.003 707785.5204 533149.5744 927200.8824 693571.9045 912051.62 973384.1349 1090203.573 1333307.806 883142.2663 986329.2017 969100.7653 970258.5913 700606.8525 998935.8665 908722.5952 933316.3156 760834.7032 807924.2717 610948.2964 915837.469 1165486.829 1319330.669 1479707.536 1192116.827 1083176.691 944874.0443 809769.1674 1275787.538 838505.837 1148057.844 953940.5039 1074887.493 876781.9225 904991.0078 1031287.168 1210571.65 1363274.529 1245755.188 1206866.093 899980.9721 1313291.128 1362527.331 1099736.39 185.1537_291.1 C17715 Undecanoic acid;Hendecanoic acid M-H Unique InChIKey=ZDPHROOEEOARMN-UHFFFAOYSA-N 185.1537 291.1 3 185.9486_137.4 608569.4049 0 0 267562.6322 276835.3545 0 282094.8997 165397.9582 0 214737.0591 260192.694 303482.5497 236810.0687 421053.5212 413659.9992 308524.1234 388996.166 398624.7893 163031.1807 340880.3854 271106.9918 116897.8688 239206.6833 192820.2029 225489.665 236024.6566 287394.1086 234459.5498 267411.4815 251978.3842 320443.9488 354774.8183 455290.7701 309501.0646 239165.233 130244.5143 293953.6216 440146.7531 451966.8833 114218.606 469490.0057 402431.2507 445321.2537 282612.85 237548.3132 628753.9237 0 0 0 0 0 0 629538.5228 523237.2063 341495.6899 270116.5427 464280.7233 570761.0539 576129.7185 307797.0767 163455.7912 296691.1685 196569.1796 198932.9395 329752.5056 0 364482.2963 326460.6156 392156.6805 320370.6192 248581.7443 272038.9221 494699.756 312173.2505 258986.7191 213603.655 368607.0063 270949.7145 438353.2213 324119.3644 439787.796 342200.1403 390596.9015 242929.6114 195582.6677 269536.2416 174403.7872 197777.9644 173490.4284 74639.82655 336478.723 272030.833 252922.9241 360210.5767 228527.0653 202350.0338 124489.6266 132616.9876 240645.8364 176496.0865 396751.0829 296403.4415 298826.0247 417563.7843 374516.5067 458550.0793 189681.1898 449820.8611 241389.3599 383120.9867 169412.9915 430328.7724 346104.5887 381993.4379 301784.0008 349314.4939 329364.4479 341093.6888 0 101427.5433 379661.2549 583739.1842 236920.16 349792.4232 282897.3827 407827.5508 311954.7156 331146.8721 240330.8375 291882.3842 49354.09362 176779.5504 462699.0245 306525.1019 331500.4137 292263.256 336599.261 351754.5965 365267.663 418193.4317 573499.443 260732.5337 355290.0122 0 343553.4131 195339.812 312791.9928 242347.4821 218652.9819 186627.0557 165750.8243 352250.516 196176.5877 313011.5774 259930.5259 464428.7428 183043.3654 344889.1278 337599.8202 346431.7422 250873.6423 299234.5696 424816.0308 354626.8544 289536.2258 242000.4483 229526.4157 339945.6406 320987.5409 373710.514 275480.4866 508235.506 525179.9961 239639.8049 417116.1829 346298.6254 512819.8975 282289.4983 298933.7489 505749.012 551242.1151 398803.6125 363420.9921 537764.4749 551032.5579 475240.2686 388173.7418 158704.2079 238949.5158 382508.2848 121148.7027 185.9486_137.4 - - - - - 185.9486 137.4 4 185.993_23.9 1589186.714 3857737.249 2034712.26 2065954.527 20094354.59 20206823.96 1382390.668 2949104.764 2803208.499 2940049.631 2585431.164 71125411.87 11064815.94 3142534.188 2739136.226 2878616.878 4247516.266 3563457.077 5272164.252 3015629.27 3388024.243 1697511.194 8235196.575 2781031.054 21482455.72 20105796.17 4812035.997 6462141.697 3139988.218 3472840.711 3020325.208 3167977.488 3268063.626 3919000.606 3004622.824 2846209.898 3887334.755 2742062.545 1880837.802 2906821.015 3272038 3637732.797 5539635.334 2560049.174 18881901.35 19486194.08 1954045.899 1799814.945 4419737.659 7511679.196 2346123.394 1937639.47 23793270.34 24371696.69 0 5884929.496 0 0 2902149.07 6748180.735 1978206.489 1897199.278 6361699.351 3113267.152 4165522.144 2527359.313 0 4345382.577 2265839.228 6244217.582 0 2124581.628 24581175.83 20658266.02 4517949.145 5106244.472 2932984.398 3430405.169 1206463.614 3265527.657 5455103.971 2777539.487 3844656.13 8685194.619 2885386.32 24808327.08 4559202.6 0 904116.9713 2907279.683 2044526.6 2399328.668 43478707.87 42239655.53 203666.9406 807808.1361 5999244.51 4544682.815 0 0 21496657.76 20774264.63 2680094.809 0 9093465.861 614024.2398 2680153.532 429178.0045 0 4502500.397 6671744.868 0 1550844.079 0 1911281.445 0 1874876.564 5201884.046 4957546.201 6218989.946 22787930.5 22291615.28 6197861.685 4158482.995 6691962.928 11024264.32 3789443.464 2713129.081 15749696.91 9145266.905 3878745.195 3915955.764 17204896.65 0 13869297.13 856954.4901 0 4987229.089 4274342.731 5421853.401 43150732.83 42648680.97 0 0 4065934.742 4786054.474 0 1042952.252 24017630.86 22963050.14 5132070.121 0 0 479073.5633 1693735.378 2274435.043 0 4894148.599 7196791.021 4799160.612 7264754.582 4882883.766 0 4053381.263 4910637.983 4523307.923 8409799.171 20573804.08 21746298.5 4065766.922 3768983.086 15565632.97 535111.971 0 4443614.011 4328625.914 2601034.984 2858194.597 6536591.888 4325907.285 4763466.082 10562331.2 2455853.354 2251926.862 4587049.588 43593779.79 43258574.92 951596.7421 1096738.266 5031628.404 0 185.993_23.9 - - - - - 185.993 23.9 4 186.0107_39.3 2620508.461 1368847.751 1100350.012 1158049.994 4071308.544 4375504.408 1911810.413 1824883.143 2340581.271 2515164.602 2650217.14 1925902.318 1966611.42 2523950.319 1984121.13 2413304.826 2556044.203 2277607.987 2011784.59 2350718.325 2535886.458 3344832.643 2722291.841 2739899.449 4016741.276 4145656.385 2119964.183 2313015.202 2749856.645 2215706.767 2350466.878 2883724.55 2535455.912 2817178.898 2598133.986 2193267.534 2605316.919 3160961.207 2426098.263 2926260.816 2762594.177 3448877.528 3447858.587 2952647.564 4180087.663 4149135.915 1381462.847 1309505.269 1345226.92 1612325.376 4631465.914 4974784.551 3049809.666 3199997.357 2211919.764 1959894.931 2184717.758 1965937.857 2153201.61 2194540.828 2003919.44 2100462.479 2649304.852 1714386.859 2133431.744 1980042.777 2040519.968 2310273.165 1685349.337 2367084.082 2233500.333 2583672.241 2771525.399 2967290.649 2189277.316 2786534.82 2185023.677 2265417.575 2290379.912 1574032.435 2229918.017 2738634.313 2261923.637 2330748.685 2477642.645 2450162.252 1600399.961 2361516.691 2635765.883 3076706.773 3177411.674 2761997.372 3856364.253 3751263.291 4266490.23 4699763.422 1568877.354 814286.1139 2299319.116 2636832.473 3399392.764 3116002.754 1567513.877 2213337.641 1819953.993 2136771.944 2124529.616 2747079.406 2528700.028 2367010.165 1704723.512 1546540.377 2592360.488 2065865.546 1880516.895 2199505.572 2300632.533 2358875.92 2169791.601 2214244.545 2997228.791 2914471.964 2417034.285 2732794.771 2044542.657 2191562.628 2151811.595 2795962.81 2704409.717 2161296.897 2762859.46 2309001.032 2955001.483 2616939.908 3971275.01 2676010.934 3305283.687 3538775.34 4344174.479 4963032.441 4192836.969 3686788.123 2171457.95 1859492.027 1209526.968 1252178.689 1143895.993 1180150.616 2557943.678 2615848.233 2858254.804 2139772.99 2111044.782 2478402.722 2951510.541 2255719.407 2563582.021 2253185.396 2143653.406 1774277.251 3634856.486 3198042.292 3256006.148 2751131.059 2145501.677 2663124.429 2397395.566 2529127.911 2682824.204 3033546.107 2695282.129 2698087.968 1990559.273 2416583.126 3659764.376 4051104.876 3232453.419 1950470.8 5668858.653 2659247.994 2768339.408 2367548.604 2928140.092 2768150.362 3148281.038 3119169.166 3244535.64 1284091.226 1291175.074 1373862.947 2537730.494 186.0107_39.3 C02419 Hypotaurocyamine M+Cl Unique NA 186.0107 39.3 4 186.0375_38.2 3855791.232 3507653.6 2579135.704 3145748.067 564163.9241 1935604.665 0 0 0 0 448120.7222 0 2274567.519 392165.926 163894.7979 199196.5964 1216836.775 0 317988.8493 300001.915 0 409880.965 992594.4829 0 687521.7801 1400161.78 0 0 0 0 0 0 0 0 151832.7994 0 630730.8023 0 985202.4312 0 0 950181.7008 0 0 1622404.633 1067863.44 2615051.954 3177327.468 4372969.124 3406235.626 1913430.342 1543239.501 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 706930.2419 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2124163.263 2019792.446 0 0 0 0 0 1306708.556 470811.8821 0 2199202.05 1996043.253 2734943.409 2743557.242 2041520.486 1696277.368 0 1919728.171 0 0 996163.0086 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 763777.6596 0 0 0 1278099.936 799580.6296 0 0 733356.4877 0 0 0 0 0 1408462.106 0 925778.6427 1354066.868 2635182.373 2508327.003 3375201.352 3132563.128 2220551.678 2361889.983 0 0 0 0 0 0 0 0 0 529173.5622 1544902.19 0 0 545924.631 741079.728 0 696284.0886 584284.4501 300462.1985 0 368746.2778 0 337167.9549 0 0 0 1816467.692 0 0 270717.4752 0 0 118404.1908 360179.4159 0 0 0 1138081.56 440426.5538 2594225.85 2453712.879 3141635.73 5651009.726 186.0375_38.2 - - - - - 186.0375 38.2 4 186.0512_26.5 0 0 0 0 0 0 0 0 133235907.6 0 0 0 0 0 0 0 0 0 0 0 18378457.6 0 0 0 0 0 0 0 31557943.92 0 0 0 12495051.65 0 0 0 0 0 0 63348246.09 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8989503.477 0 0 0 0 0 0 0 79362472.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5780390.248 38880853.84 5708107.85 0 0 0 0 4544255.221 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12835888.68 0 0 0 15367290.6 0 0 0 52315794.04 0 0 0 0 0 0 0 0 124654931.2 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 15788440.2 0 0 0 0 0 12348465.66 0 0 0 0 7258579.957 0 0 127337268.9 0 8404957.82 0 13181003.43 12361431.34 0 0 0 0 0 0 0 0 0 0 0 0 186.0512_26.5 - - - - - 186.0512 26.5 4 186.0763_20.9 0 0 0 0 766820.459 395097.8281 0 0 0 0 497245.7516 0 0 124251.0506 0 0 0 0 198446.2833 0 0 0 0 0 370098.8559 173573.8192 0 0 0 0 0 163028.5682 0 0 0 886576.7674 0 0 0 0 0 0 0 1094087.387 586700.2333 1335734.216 0 0 0 0 926477.1885 0 145913.9444 130656.6597 207324.5198 223371.6522 213914.7534 0 156300.5006 162482.4182 272190.0621 322678.778 0 124546.6414 79086.50959 0 99449.50142 159279.1464 151567.3022 0 99382.82596 128136.669 137723.4995 129075.4444 913487.2496 103657.4643 267466.6466 203796.7037 107198.6725 132810.9802 99590.64066 130489.3062 108069.5377 123825.4636 236514.4127 0 0 127202.0727 112190.0246 353339.4254 0 349826.5211 199357.0863 212443.5241 0 879417.9851 0 0 0 0 0 0 0 0 0 0 0 0 0 665462.1765 0 0 784531.557 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1097181.558 0 901955.0183 0 0 720479.389 0 0 0 0 451292.0868 171153.7605 0 0 0 0 0 0 580133.2063 79076.10866 0 787356.6249 942034.0989 0 0 0 0 0 0 168739.7335 0 0 0 54963.88889 740203.2026 0 0 114224.8954 100833.9622 0 0 0 0 0 0 314207.3948 0 0 0 0 0 0 1440606.39 0 0 361659.7192 280919.2886 0 0 2459843.993 0 186.0763_20.9 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 186.0763 20.9 3;3;3;3 186.0996_58.8 1501017.334 0 1536775.859 1548218.888 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 1331673.61 1328176.503 205824.3744 171846.9507 707630.7153 721473.6298 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 568861.5963 592834.2643 153947.9489 327552.6267 678404.9298 676855.4762 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 600548.1225 620587.4583 0 0 616425.7778 618723.503 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7516354.822 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 645589.4536 604313.1004 35500.94837 575656.8017 186.0996_58.8 C17932 Immepip M+Na-2H Unique NA 186.0996 58.8 4 186.1125_220.6 0 690421.0964 0 0 313209.5748 440430.3513 305441.6644 751013.5008 0 395625.5679 0 444427.7735 144788.6478 455091.7509 515513.7132 407677.4653 263087.5293 480110.0424 104000.1175 0 665883.2295 640093.8444 422031.2966 528463.9322 19821.76279 177218.9975 986558.6752 513370.8747 0 453429.337 314821.7735 634026.4923 367051.4102 483000.0739 0 609990.7777 78435.25248 86313.00863 176901.7724 0 555642.4444 296980.3976 71512.0686 507720.6953 15812.9938 0 0 0 674797.399 631442.9512 0 0 549956.5755 371869.0965 192050.4137 560772.3823 206061.1504 393527.5611 676176.1008 445681.926 329642.7328 871743.9532 620471.2019 146743.0649 464640.828 0 170627.7564 313494.9285 300524.8418 234215.502 424737.4238 551347.6661 709733.7085 216402.933 465458.0636 299487.6342 0 454466.0038 550731.4691 301389.2389 257096.3776 451266.943 212250.6601 0 343378.0742 0 491056.7467 350948.0029 252948.5799 607235.0145 0 525189.5863 455531.7837 450149.5265 0 0 659511.2418 1190427.298 0 0 310490.6953 412172.9678 153330.6368 0 0 236673.8285 245773.4415 462033.6912 326079.6168 0 445382.6359 430933.0423 411288.0946 382060.5941 211344.3923 272653.1927 443534.7424 179113.4692 0 425680.0309 542710.5888 409512.1536 353216.2052 467037.9661 148614.6485 544661.8844 372476.8502 0 152655.1883 331148.6966 258336.068 249242.8878 780805.8117 440277.3416 0 507302.3181 476596.6934 89376.27041 407723.8234 325849.9405 222921.8409 128206.8133 0 0 369964.9444 386003.2428 161576.9672 177084.9146 355067.5959 418350.4339 280235.024 300574.6589 302604.3431 390107.0055 0 248851.0744 278372.3302 329181.5158 426757.6893 276583.7455 353767.0821 247991.1232 426248.1776 326664.2946 333321.488 0 445631.6883 259243.4418 283290.4042 0 980423.2248 0 0 0 0 0 151251.9475 260207.395 0 178295.8391 0 553186.0897 0 0 0 233245.7086 0 0 0 351294.878 0 186.1125_220.6 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 186.1125 220.6 3;3 186.1207_46.6 519527.5064 845973.7666 645397.1746 878843.8162 52011.43952 173037.4175 82101.69406 83588.54207 0 65163.56743 133154.8898 175593.1857 464623.4044 122798.9893 170087.0005 112612.3412 16774.04524 156159.5426 264048.7295 139992.0902 0 31542.01461 662385.9675 269455.4993 266380.197 730930.2363 3486.624836 528118.3056 2490.417492 333628.2323 68921.63126 50551.97864 378379.3725 328486.8439 373972.5073 366604.8179 210133.7142 21793.01315 81314.03981 0 380393.423 39154.81889 300097.331 71881.63372 0 0 654757.8264 748044.7361 858267.8554 664406.0552 958841.4193 875414.4391 291606.7152 224260.403 144470.6423 215941.4537 212519.9155 114761.6819 270204.6139 0 0 297200.8265 0 310363.2127 200927.9653 0 278616.399 195407.0431 136513.7525 0 146504.6094 481742.3776 338633.0026 597529.3194 274964.9304 51227.68179 336310.5968 262041.5423 243315.4863 548425.2377 0 143081.9917 197738.7324 408134.1843 168377.5824 0 0 0 309669.751 0 0 34583.3062 185629.4926 168030.8515 729384.1914 826526.2546 630289.9861 609523.0382 647263.6108 615239.9391 121468.4139 144773.8117 0 406589.1751 0 0 370172.3014 144483.8832 108911.6494 0 188751.8242 272139.9163 0 152812.2902 256539.2244 802435.7757 0 729330.7979 0 124345.5624 231803.5267 115187.3451 0 318099.0713 672906.7054 320373.3662 169160.2627 0 190799.8072 0 652892.3941 115000.7936 98222.11928 0 0 0 306483.8761 187070.7114 91876.57419 265156.4854 322936.945 194314.4117 644577.9569 600756.8369 635782.5264 499094.3037 507197.7737 542907.9181 127861.4817 113024.7525 143086.7064 117982.5991 288625.7978 146039.073 0 113556.2436 373711.6665 234010.4827 87024.86891 188350.9489 100475.1057 0 39318.51378 115062.6543 377258.9522 0 139674.0632 565309.2641 297833.4499 147808.1145 248511.6675 298401.7518 539960.2236 0 0 140410.8453 45536.70517 86396.67867 0 855822.8262 0 0 93199.31209 0 0 399071.4671 0 536372.3045 542737.4559 476059.8122 501214.3219 186.1207_46.6 - - - - - 186.1207 46.6 4 186.1571_168.7 462680.7494 351947.7356 272840.0849 262411.3852 230751.7695 297979.4696 299263.9429 287233.1176 0 232223.8166 438041.6976 118135.0654 207274.8602 319021.1807 217300.276 338692.3792 232940.2673 260901.4155 380647.354 124092.7787 0 185294.8719 197075.7346 161727.4379 130173.6383 127347.1854 301518.0915 369886.7301 322544.3074 361181.6713 145144.2762 405475.203 209768.1655 236373.8886 147362.949 296610.5881 438765.2842 302482.0581 293630.814 0 515221.4151 585642.3566 297609.2151 232411.3905 336796.6597 0 176181.636 143595.7723 134118.1945 0 197045.5696 158986.2761 401548.5049 268007.7746 277341.8145 510755.774 408267.7294 456906.4431 392610.9419 248488.1421 398464.4316 148895.1273 681382.3722 448714.3004 378075.3239 0 247195.2283 111796.7916 356449.2519 189977.4018 200826.7504 197177.4169 269583.7081 302537.1142 252707.8787 231208.0434 200002.9386 438333.2747 354420.7361 457717.0078 352231.0737 262478.916 357017.1614 357319.6621 213244.7076 0 141468.821 154330.1655 96113.82169 169589.2292 0 185179.9372 284715.2883 411787.7091 0 151557.9438 0 272703.3435 0 159199.9091 351281.415 387240.1412 0 174815.5084 0 390536.6894 217046.9507 165882.9313 397035.7866 312699.8007 269061.662 380945.9619 277849.3238 391338.1883 207488.8097 337465.115 182509.4908 276198.0731 0 290338.3566 343282.0922 384140.6778 230451.6913 320538.6984 336741.9487 249885.0638 362296.2286 0 488419.5112 387928.2145 472523.0113 234981.9776 256379.4611 219067.6179 238310.9555 91879.95232 117126.2286 221493.7345 285100.4138 541500.1721 473683.2734 118498.302 217288.2151 181220.1366 227301.7818 0 197776.0121 227129.3272 349505.6377 297350.356 290767.45 331219.9477 113127.9841 232149.8864 425260.9597 478720.0393 662464.4 178539.5861 356828.4679 241869.5006 192994.9391 358930.1793 259527.881 226200.0568 59247.44086 0 200948.7633 363245.0953 239632.1071 340177.2109 411582.8553 271496.1021 319756.0091 0 0 183768.5543 251556.7561 192053.1738 0 350627.1378 0 0 345504.8571 284571.8867 574426.0808 196682.8659 0 0 0 0 0 186.1571_168.7 - - - - - 186.1571 168.7 4 186.8498_30.7 0 0 0 0 2849037.39 1899698.587 1596728.156 1365956.631 1790285.006 1032604.328 2046857.59 852608.7477 1305071.258 1994086.523 1366061.533 1564875.955 1685756.17 1188298.096 1742166.766 2284490.269 1368298.213 1289025.229 1695121.362 2472534.096 3345156.404 1733270.798 1569876.66 1878743.147 1461702.623 1939314.665 1048853.923 1281112.787 1078027.721 1930400.835 1643525.765 1850595.12 3317163.745 1332133.975 1277595.737 1399576.287 1778432.22 1753228.251 1844282.858 1708711.834 3331574.437 2018058.886 0 0 0 0 0 0 807937.7023 1895871.442 1765260.708 2622828.619 1851665.446 1397728.881 1244029.747 952696.9727 2121290.791 1557266.699 1840130.151 1339264.997 2315067.09 1360124.955 932937.5667 1421193.383 1756146.048 2567757.518 1856550.621 2799880.005 1548223.698 1417192.128 2719116.788 1111557.974 2325817.46 3196064.71 1873213.818 1417534.678 1498145.259 2471709.176 2326475.223 1133983.226 1577568.304 1408636.65 1310045.896 1861208.397 1928845.344 1363506.554 1215405.863 1425965.066 2075882.347 2165581.7 0 0 0 0 0 0 2098771.715 731507.6005 1483814.043 1035517.957 1694555.452 1337097.1 1912543.893 1874219.589 2079713.052 1269636.544 3514848.52 1801572.312 1474492.876 1662983.247 1356986.049 1790229.544 1458105.191 1743674.662 1486784.824 1292171.586 1367030.458 1725721.204 1736740.864 1846420.801 3288364.853 1796313.701 1650473.654 2346909.972 2866022.124 2543656.991 1933004.009 1804996.551 1938821.148 1371856.546 2753679.898 1943664.615 2371626.194 1729343.338 1303970.182 1002875.307 1604451.23 1825637.181 0 0 0 0 0 0 0 1340037.059 2540901.999 1360467.038 1142537.873 2012809.591 1289417.63 1792910.535 963548.5381 1559279.192 1463186.802 3215539.609 1430568.126 2048280.42 1420428.738 2053124.191 1050236.561 1633100.747 1653579.168 1089890.272 1237965.998 1487682.224 1940192.226 2387279.777 1447097.662 3086404.588 1513559.903 1407898.292 2204171.563 1405981.395 3829757.359 2011367.294 1734876.008 1884465.963 2892113.835 1132444.874 1920608.396 1819509.289 1493720.349 0 0 0 0 186.8498_30.7 - - - - - 186.8498 30.7 4 186.9172_46.9 656125.3364 9152660.515 7217686.187 8006403.942 1902083.58 1739460.53 144278.5532 296048.3693 180116.8068 202239.3385 537071.2959 261225.6954 134672.7118 261441.5211 140794.5672 300365.2825 266020.6226 124230.7458 1323516.887 663272.1639 368196.0958 961422.5489 1340874.067 624554.2362 1023012.803 458745.3595 92902.04985 397821.7673 336763.4838 242351.7399 156238.0935 251029.1312 210253.2657 219379.8941 173792.3151 100135.6073 0 242328.9583 159260.0527 379739.5722 235721.8948 503493.2168 327968.1878 1755871.275 628659.3206 752523.2761 7509740.295 8302982.397 6689023.586 7318870.354 8835018.628 9362442.43 401481.1095 277034.5521 481382.1911 459511.7636 428007.3112 400301.4563 467948.7118 461952.189 441610.5977 442709.1319 490203.3121 534968.4376 464724.5168 364273.1909 388379.8182 431912.7345 356767.3975 290872.484 367715.8931 400087.8048 366897.5623 337771.2678 437861.8426 299125.2007 335010.9365 383994.8216 481707.8097 399180.0717 502000.9867 542908.6747 492225.432 495192.9881 494799.3895 537321.4601 368043.7967 431506.2825 432088.3971 430136.9708 360743.6571 492797.4067 457006.7857 452630.3581 9124083.076 7940250.534 8260895.983 7770567.709 8328283.969 8257164.652 226679.9663 409278.0558 462100.1537 409411.2052 459325.3081 384984.7234 388536.1608 396098.9754 440718.8715 479778.9381 438704.3964 465681.668 390528.3317 333016.6061 429680.9945 335783.3411 525635.0279 292466.8891 174106.2561 532746.3513 886528.1854 320668.5262 322981.0665 461645.2831 414458.038 425310.3846 364769.6807 422654.4947 530655.5012 433854.584 494750.4655 363996.1304 420670.4344 398718.7054 408651.5105 464972.3267 393203.1463 443231.4738 489804.0015 464135.9191 443664.716 293699.3653 8446131.605 8553562.165 9778710.072 9885582.237 7940541.588 7298707.369 248124.1048 305483.6787 598801.7431 312347.4855 324175.9608 229612.9018 411480.6832 347213.4659 385850.4092 413396.6817 298199.3773 368975.6619 759500.472 579396.9469 1045034.497 507720.3252 171090.308 428308.8963 485192.674 257353.7416 319770.3781 521746.3652 371021.1471 294243.6261 252166.855 425415.3406 319289.1866 547755.9947 376284.9164 238416.3115 553945.8974 206461.0842 587145.9167 248017.2109 393054.4558 446909.4587 337718.4489 227147.9336 240648.2711 6620691.733 8346629.081 9397105.458 213596.341 186.9172_46.9 - - - - - 186.9172 46.9 4 186.9285_29.3 11951744.04 4350780.706 3625781.343 3395660.785 14507521.85 14834678.83 2903879.24 4796182.59 14866305.31 5204438.531 6579150.964 3612560.836 7722600.656 4955337.64 5818253.769 6730893.46 5626572.251 2941298.501 9237485.713 1757444.492 8984530.9 9822259.358 3232675.092 5964273.054 14097187.12 13243722.84 5957031.03 7667107.851 3536418.755 4734389.859 4364260.93 5154673.645 9473062.701 9180557.528 6032308.693 14584606.55 1973327.119 3733383.558 2826728.888 6098661.527 5654958.925 8406283.943 9952125.914 8020112.919 15751980.11 15771381.01 3851100.911 4237439.849 4251054.248 6575029.839 3634388.923 3971173.976 5011079.888 4485588.338 11381522.1 3972624.246 5139815.822 5143158.059 7174753.117 5019820.655 2632584.286 5213976.967 15143635.77 9861706.65 5283133.856 2099464.761 3581420.458 4786086.331 14232832.49 7943677.6 5505311.244 7521093.956 4140043.768 5328227.855 10779205.43 18297729.29 7327514.995 3195989.074 4924642.187 8942304.327 4325924.722 3186735.473 7970505.926 8915440.708 7340574.035 8022359.393 5260526.198 7846471.511 4767512.407 4118047.099 2541938.599 11180217.56 15731187.26 15970588.11 4973977.259 5149277.864 5967622.339 4881943.223 4378808.513 5104848.125 4085537.721 4034309.054 6342169.542 10223542.92 8473625.335 3913123.696 5031260.109 4642168.533 6758165.695 15688652.7 13811734.85 3067723.616 10086962.06 7082627.951 4095020.543 5364387.111 5488672.547 6998914.501 5606353.158 5421343.931 4304447.096 3727391.571 4968914.734 4789802.973 9890880.798 20477604.49 4537805.375 14405679.91 15955221.25 13208503.15 5257741.303 4603093.818 9066028.773 2614178.507 13002397.46 3423279.569 4619246.535 3796856.509 5323786.636 4463420.973 10845777.49 10055081.69 4064031.088 4126644.84 4726799.769 5003172.054 3987055.858 4507543.605 2897175.337 2995368.735 6262331.732 2606469.241 5899543.257 2840461.446 5371828.898 7407960.206 4713158.18 4267301.069 4501107.463 9023939.328 7876615.118 13166481.72 5955173.312 10731685.01 8015617.862 10698074.7 4411897.431 3280055.814 2959017.804 6927191.765 11045675.67 7083907.172 3599221.241 11993575.66 6246205.869 6516901.32 9203872.765 4903509.066 4559372.303 6568530.074 8295661.405 6133253.126 6822875.587 20580419.67 7771709.104 10829039.68 11186829.54 4923459.383 4893021.636 4882981.323 21301313.1 186.9285_29.3 - - - - - 186.9285 29.3 4 186.9405_30 0 0 0 0 186306.0208 283871.1227 480010.3665 2710204.404 329856.5267 2125835.568 2344948.412 2190907.836 1060718.725 1793267.044 1921965.727 6165870.321 4231755.078 1776224.58 2792516.528 1428750.958 2455966.18 1461534.788 914998.8043 846087.345 1046952.989 563473.7391 914133.2457 2128841.039 1478581.073 623010.9307 860536.5288 858393.6449 2140465.59 1302832.336 909848.327 345225.1809 1778196.815 1062159.908 1111712.399 1025686.735 871455.9822 1016548.49 2042786.934 1330671.997 1453609.344 256495.4421 0 0 0 0 0 0 494615.0768 722227.9953 978903.6182 1093563.479 922657.3065 1795136.222 1882382.662 2430543.838 906938.0457 987735.4549 1295783.725 713450.185 2125299.564 1941278.955 2920852.693 855026.4783 1174648.761 2452933.073 1885611.613 3113418.342 1261135.337 1963062.88 879188.6395 1037545.1 2585763.005 3937959.99 1005166.089 1782374.167 1553229.963 1115542.544 1027981.354 1559894.025 828171.3299 428351.0356 2466180.56 1368043.352 2010496.439 1304762.858 1635132.091 1093224.807 1097276.517 1011083.457 0 0 0 373941.6671 0 0 692757.9593 5405363.677 1361670.635 1916810.005 951230.6107 1098793.743 1729863.55 897654.5078 2181022.591 1375818.406 1406008.768 1348533.035 762086.9478 1469534.746 1472725.958 1050140.12 1433765.151 946089.1078 1121579.784 1217067.013 606944.845 374929.3327 1057438.892 1647218.192 2042220.395 1807886.594 1431062.383 2164670.006 1178127.442 1760455.191 1458286.262 1406539.052 1293325.825 2550030.425 1044554.865 1225875.494 1352899.556 2977086.116 861790.7733 2136320.898 2259983.538 669351.9334 0 0 0 0 0 0 947527.8669 1858082.782 1183359.605 0 2909398.571 2883023.685 1628016.299 734388.544 1633462.814 799410.4287 1217880.528 717036.9283 1117769.253 1020728.101 1689742.271 845859.1912 709144.2091 925330.1176 1479966.678 881065.0673 0 887961.2734 2164848.066 998585.8019 1862230 1423680.839 904367.4383 2266036.038 1969080.704 692614.3776 1720890.487 2057692.185 1850074.774 2439998.591 1969380.296 3504166.328 1515604.191 2584772.245 532371.6323 0 0 0 0 186.9405_30 C14843;C14845 4-Bromocatechol;4-Bromophenol-23-epoxide M-H;M-H Multiple NA;NA 186.9405 30 3;3 186.9448_114.2 969902.9357 369699.2013 143040.5202 291675.514 508102.1034 388813.4896 345824.9091 355744.4002 320108.1771 329461.2292 434251.6791 429105.0541 318643.9097 403341.413 318047.9634 272617.8444 298565.4646 333993.4974 214875.1179 300502.9834 419909.3741 218326.4612 347050.0918 263948.2515 353523.2836 363523.4783 297579.997 80727.44344 179444.6892 310415.9173 228754.1333 139162.9605 356173.8951 123946.7861 360789.1368 192422.0932 114401.3061 151930.7871 255422.4121 201804.4004 102803.4307 179950.6004 98193.23299 104223.3111 47977.3857 341255.0632 226258.1198 123299.3912 104689.3748 264068.2142 178134.5056 354680.7474 248914.3979 253199.6149 251499.4219 114188.1735 117296.76 272204.7667 273773.8071 224531.39 284502.2707 206398.493 477177.7389 652342.8359 813774.6372 635610.9962 269640.7031 273909.7507 375475.4736 236614.4984 326333.9661 396619.4909 274111.2706 281173.4496 241367.1338 164907.5547 282655.6538 244874.7177 209081.1329 164957.8598 0 227496.0979 178230.0254 102014.1866 314049.9367 197252.245 217025.7474 191457.5751 96965.40976 93002.08553 276606.7635 160971.1797 243843.4628 137171.771 0 166858.0756 368951.679 314254.6447 439237.3264 0 271388.8272 616745.2429 222938.2542 240231.8602 191595.6222 150704.3455 306060.044 346931.6721 421749.5126 371698.0067 281100.3559 302038.348 169962.2409 307805.9208 116032.5591 326923.4284 336664.8572 385109.1654 474013.0509 144854.1917 52253.52381 325811.4322 117279.5326 290827.2618 337054.4118 373764.8105 189740.3967 366496.5411 388515.4904 329229.1477 308734.815 138429.3878 88917.50624 0 149059.2745 0 68589.1899 360553.5548 252080.2441 295039.7484 231694.6906 291723.693 0 0 0 0 0 0 0 0 363807.3178 395203.9709 0 223202.9888 542005.4917 180335.4491 401624.1536 347354.8018 347944.4386 0 419744.4705 0 511620.6813 95116.92749 283411.7541 200427.1448 229716.2721 275528.2413 383085.8854 229607.4045 176219.5046 457055.0096 228198.6333 178998.0049 314908.2651 476095.5702 165345.2622 172635.1341 395236.2557 215199.096 255565.6851 250110.7947 313190.4101 245821.1626 157991.3212 285279.2707 248260.2965 0 0 0 0 186.9448_114.2 C11000 Dichloran;Dicloran;26-Dichloro-4-nitroaniline;DCNA M-H2O-H Unique NA 186.9448 114.2 4 186.956_45.1 983388.9701 0 0 0 1148949.295 1053254.079 453869.7694 489825.5816 503112.8798 1043779.884 1561438.558 923168.7916 415205.3429 884641.6819 558921.0545 740107.0331 375029.1086 400466.2922 758890.972 982458.1941 934309.3162 1466054.372 493636.3696 754073.3048 1030243.762 1012771.115 0 680471.5262 1024201.825 562386.3998 1112491.532 815071.3909 639054.8088 726515.4873 722846.1521 905850.9986 987914.7978 1083548.139 0 779479.2199 1180791.395 1064811.186 1350893.927 1128293.547 1220539.3 966624.7455 0 0 0 0 0 0 541843.2401 753070.8755 1012926.558 705429.1237 1023925.054 1077339.682 777007.7754 1296205.656 887644.2167 1274279.476 1100175.897 622604.3126 393068.1226 801434.9176 543558.3621 657719.8275 1026759.926 563011.1786 641662.3932 766320.8553 503063.6175 654271.7896 478226.1243 824658.9688 341238.9749 529681.2352 781077.15 491618.4559 766234.7905 783448.4705 929671.7857 1293583.041 763683.7145 949633.728 1491587.932 756477.152 367919.0531 826193.9721 872399.8585 672359.5536 846053.5082 682559.1365 0 0 0 0 0 0 519414.1127 590682.6749 812849.9985 754850.3363 1132728.099 1027054.244 870953.3557 1225528.718 678718.2488 1215221.786 646118.9281 446281.6482 733090.6149 862113.7947 604572.8756 411954.2712 730245.3758 720484.7255 588025.7087 904065.3582 528198.9297 518370.7908 562086.6169 806102.2951 681426.1935 755600.2421 719807.8117 513409.6531 859527.2137 564975.8829 859332.2787 878841.9933 404741.0991 1227156.844 1203185.35 1026717.381 534157.6246 412448.4153 1148740.571 779470.3587 992018.092 589451.3696 0 0 0 0 0 0 357936.4881 485687.6829 894981.2193 529739.2174 509736.4122 590911.0357 912151.6178 470729.7542 768550.4532 976913.8736 484134.1282 686140.0391 1124495.628 1204447.824 1190628.798 934184.6238 776555.8072 642454.1561 685292.1732 352862.2853 423179.1023 793532.0577 893517.871 808791.4169 716800.1922 893395.3685 1324681.819 1190522.629 821647.1282 828077.3968 1705373.616 716671.0077 1227107.449 1069728.464 872589.9862 888862.4041 452845.8713 680317.4573 546159.0095 0 0 0 951842.8051 186.956_45.1 C10922 23-Dimercaptopropane-1-sulfonic acid;DMPS M-H Unique NA 186.956 45.1 3 186.9596_32.4 6605635.278 6181441.207 5395436.498 5220405.276 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 5168788.737 4976172.453 7303032.97 4870863.881 6523052.88 6437967.409 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6066003.195 6170083.828 4657269.057 5420472.471 5472673.779 6042078.287 0 0 0 0 0 0 0 0 0 761776.8539 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5887675.352 5846132.597 5447619.797 5506900.937 4814801.154 5371219.833 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 4805783.554 4961181.21 5485736.272 9113844.26 186.9596_32.4 C19010 Phenkapton M-2H Unique NA 186.9596 32.4 4 186.9747_71.8 2977585.235 1796261.587 133344.423 86715.80877 431805.4925 384827.6253 277633.8466 530513.252 316848.2663 382693.4811 632078.1318 599680.5162 396612.8416 394613.3833 474636.8144 1020234.13 1464928.063 749095.8901 691003.2024 580708.2107 743118.7494 461313.8332 266134.7872 416443.6179 363635.0252 373776.3054 330214.5249 660239.2092 341242.1838 362052.9717 327100.5713 324784.6214 596546.7439 455211.3091 344391.1234 320089.7266 496434.2875 384214.663 271036.4632 314881.1649 290463.1819 453228.636 686559.5797 212517.0681 336045.0482 372966.7745 0 92091.31217 392333.6327 1644307.103 0 0 334867.8769 284486.3456 914060.9904 1627245.638 777317.0966 645431.107 494732.047 882187.7796 637269.0139 612445.7573 782777.1501 437000.9002 494297.8209 179663.7215 364422.3884 653239.2605 331861.0876 456517.8918 85971.53267 510709.0783 198378.4125 187275.1164 0 651024.0291 589682.8129 454596.6676 541130.9111 436607.3829 173085.8751 574869.3716 849406.5388 339500.7524 616310.8216 588701.281 151377.9643 263722.6503 87685.82099 639774.2948 543505.5849 1455287.593 491625.1821 754533.7979 0 0 790031.7786 432211.3463 0 0 125198.3444 148344.0344 577258.9611 301073.8123 441957.6163 126189.0425 73097.5741 99617.13396 227218.7789 412899.4091 1223871.47 614449.5297 367922.5036 976696.8916 235340.9324 406289.3461 472304.647 357563.7545 306462.5814 448291.2784 115552.8455 116099.8888 370973.9059 551329.1087 2881013.772 1302233.198 244555.0784 531195.2978 844671.5247 2442417.488 621233.9136 660360.335 585191.3507 256960.1359 467157.7286 298992.9538 492884.9918 359640.425 448367.1839 184236.8802 282916.1626 368902.9936 0 0 315584.3321 0 0 0 243595.4133 296386.6583 660660.6733 284010.7852 349384.1475 292468.8271 512187.0696 288808.7 280364.4348 685605.2922 1115129.49 526619.3076 438242.2108 643797.2648 538000.4268 543885.0748 374650.8965 510526.9854 773379.0535 272521.0738 368299.4638 454147.7381 952429.0824 305839.0489 364229.2793 701972.7419 627300.1527 255887.8162 633174.6709 347723.6581 412336.8744 653132.9592 261475.051 323786.7593 312337.5674 304916.4197 292443.705 328501.6091 227213.3766 0 0 232733.5517 410418.6809 186.9747_71.8 C08371;C13793 Dimethyl disulfide;Methyl disulfide;3-Bromo-2Z-heptenoic acid;3-Bromo-2Z-heptenoate;(2Z)-3-Bromoheptenoic acid 2M-H;M-H2O-H Multiple InChIKey=WQOXQRCZOLPYPM-UHFFFAOYSA-N;NA 186.9747 71.8 4;4 187.0004_75.1 0 1513079.517 3317560.189 3363618.453 0 0 0 3262597.081 0 0 0 0 1210529.636 0 0 0 740865.3647 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2849597.239 2445408.157 1401545.725 1266758.917 3142024.183 3196164.177 0 0 0 0 0 0 0 0 0 0 0 0 561709.0217 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 947493.2391 0 0 0 0 0 0 0 0 3519648.102 3642204.693 1318535.226 1082868.36 2709501.694 2727836.895 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 2206226.1 0 0 0 0 0 338857.073 0 0 0 0 0 0 2772605.279 2889972.622 1124298.78 1295639.973 2524575.426 2520400.144 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4433455.42 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2078728.834 2134106.054 1117962.565 0 187.0004_75.1 - - - - - 187.0004 75.1 4 187.0067_36.2 675192708.5 627329583.5 552651232 561318440.4 0 0 0 0 15611507.03 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27706503.84 0 0 0 0 0 0 0 0 12868319.05 0 0 0 0 0 0 0 0 0 0 558154978.8 584023700.1 758669491.3 608984230.9 803051040.9 791178629.8 13656278.51 14559539.57 10945862.81 11546325.93 12060257.31 10926636.17 11951540.42 15641063.76 12223602.56 12090580.94 12427199.83 10919280.62 10798944.9 10755947.93 10733215.48 11176942.31 71181877.64 12253014.94 10661317.1 10813192.58 14089717.41 14292484.23 11637039.79 12864734.96 13788212.68 12001603.34 11658188.41 12281713.65 11295522.4 11022234.11 12820595.86 10819724.47 11777913.35 11587213.85 0 11874406.4 11625708.54 12137516.61 11408216.7 11800755.12 13074195.62 13987470.62 730048180.2 742834245.5 555044527.9 696243535.5 714557886.9 755868634.2 4474642.639 5420923.757 1376837.348 56508189.48 9402170.22 2962313.34 2567902.678 5910462.97 1396039.08 161654345.1 2605070.067 3535516.736 4083561.702 1941537.197 855345.8822 1000733.286 831629.6796 3540084.622 3768640.443 1484870.408 3496690.953 4733870.82 2575964.293 3466400.85 1495766.399 7657964.556 2638531.317 125070340 20323927.02 2387145.244 0 868278.3508 8916538.29 4559911.8 105165798.2 1466732.402 2367643.048 1475451.907 3894465.976 1328485.189 4211557.252 3177524.807 704559010.5 693743578.7 645254867 580461842 566571047.6 600959366 0 129735.1365 0 0 24132027.91 0 0 0 0 0 9285680.753 0 0 0 0 1055215.388 0 0 0 663454.8411 755034.9356 0 0 150636.7851 0 0 1313971.7 623758.5939 0 0 0 0 0 0 0 12751640.32 0 0 0 558914791.7 564849085.3 592820747.8 838069869.7 187.0067_36.2 C06678 4-Sulfobenzyl alcohol;4-(Hydroxymethyl)benzenesulfonate M-H Unique NA 187.0067 36.2 2 187.009_179.7 0 0 0 0 4880622.876 4760910.404 883341.6506 1764070.834 2352754.162 3564745.903 3171659.772 2667210.186 2016676.686 2218697.214 1331141.853 2007255.276 1443163.128 1034406.206 1371434.974 1404229.573 1605237.12 2969059.123 693093.2041 911590.6552 2212963.203 2174355.146 671613.7652 740167.791 836538.2244 1263673.87 1237966.723 505085.617 0 993710.7622 1066547.183 466833.5066 0 922971.3515 354872.7811 568249.8551 556466.8366 1094461.415 1577436.724 1034602.204 1839625.511 1236686.256 0 0 0 0 0 0 662969.746 1067830.351 2480965.866 1166897.339 1106789.805 1840165.49 1294522.088 1956397.852 823721.1696 1508266.225 1587342.898 533821.4395 823138.4778 395596.2718 905063.5402 1298518.861 1197465.797 1294626.433 894714.6053 1724337.613 264695.7864 626462.4037 880571.7253 2288264.876 1239146.434 809220.7021 1370483.059 1643032.759 1063993.026 1349931.742 2270211.981 3357575.875 1243068.173 2509282.109 1849126.282 1803520.389 732070.8988 2455363.771 1050222.975 1510500.268 2647476.208 2461004.275 0 0 0 0 0 0 603783.8129 514207.4437 2560650.221 461020.4526 1271155.26 1186617.778 1381136.374 1077019.621 1326976.383 0 1515548.983 604640.3891 3991154.271 1346453.212 533496.0138 1034706.045 964455.8975 1167655.192 1640901.404 1489210.627 510521.5403 357121.079 1172918.504 1140732.244 1329305.835 2284179.725 909082.1353 1535796.681 4369750.051 1817638.489 2670643.721 1441837.852 1973905.929 1085314.39 1666673.993 1298157.97 683919.0181 895289.7227 1893942.633 1525115.488 1747276.377 1274295.709 0 0 0 0 0 0 512980.8822 443281.4904 1509233.574 661396.049 0 704852.5375 1411068.711 1883098.206 1273005.409 1788350.191 829329.8263 1457352.453 3297857.675 2844960.374 3943221.614 2346020.775 2124679.074 1364380.768 708690.8329 364050.4935 468769.3456 1609899.096 1199850.366 1292758.456 530012.3075 1705314.312 2653710.65 2030787.966 1295376.603 889541.2665 2213703.06 989663.5417 2310315.251 691809.2315 673067.2263 480060.5738 1135213.73 1058755.015 959456.2323 0 0 0 0 187.009_179.7 C15663 CMN 131;Pyridyl-2-thioacetamide monohydrochloride M-H Unique NA 187.009 179.7 3 187.0134_25.3 17079351.74 12427842.09 13743231.47 14429560.54 7903164.561 8063442.511 0 3089711.621 4816499.695 5025508.668 4130508.798 2456786.894 1742025.666 3392804.7 2618694.87 3400659.302 1325849.616 2438929.4 4624030.832 3587404.468 3570828.505 1641745.232 2458834.545 3316138.324 3173499.209 4228162.611 1975453.796 4888627.204 3179554.291 3235294.073 5694392.166 0 2572955.262 3127564.574 3521019.128 1717272.952 2028252.686 5117845.949 3295531.978 2627880.031 3341642.355 3553569.403 11369081.76 3558775.926 3144455.216 4554409.75 14626186.36 13546728.96 14174764.7 14815398.49 17609157.36 17803409.66 2697567.332 3359031.654 3167683.239 3292320.802 3340533.227 3484867.606 3723366.553 0 2759217.967 3835040.3 2863303.852 0 0 5554357.628 4027103.386 3300906.355 3335412.853 0 0 0 1818157.676 3898327.837 4723756.337 4662323.463 2866891.456 3848293.818 2671458.176 3854149.443 3532529.823 0 4785256.052 3507820.459 3221423.944 3987496.566 3072961.956 3828251.012 3264233.152 3429102.85 4110760.898 3477572.788 2899403.278 5834835.195 15017635.48 14009161.81 13274820.02 13308552.91 15198541.11 16413763.9 3217517.547 3566411.718 3280082.226 3095413.543 3917489.586 3006754.49 1942926.716 5492533.512 4331322.549 0 4092444.448 4668200.953 4109514.498 4181620.406 6307932.608 5163373.258 2399686.301 4145772.214 1802920.57 5026956.757 0 1883775.178 3225927.584 5021968.555 5812639.445 6026879.115 0 4034962.744 1901876.865 2900606.733 0 3886020.526 3375256.721 2988554.552 0 2281771.23 3160224.521 3354743.533 0 2574792.452 3319412.247 0 18119647.7 15669054.11 13499024.93 11163398.31 13856832.79 13377903.32 2499554.219 2091786.197 3431871.68 2497306.377 3086382.791 0 0 0 0 3637487.04 2454661.736 4341223.36 0 4889842.011 4282576.945 3767518.091 3300088.62 2359317.622 2669383.277 2886942.307 3027642.9 4807494.533 3984399.754 3417065.459 3704636.44 3797183.03 5696037.844 4606351.487 2877501.169 2249016.911 2140441.114 4071732.99 6143776.601 3617118.622 4141596.599 0 3271832.943 2317774.887 3909827.43 14182157.82 13114850.31 12098194.59 21206585.68 187.0134_25.3 C12114;C20345 4-Hydroxy-3-nitrosobenzamide;Isopentenyl phosphate M+Na-2H;M+Na-2H Multiple NA;NA 187.0134 25.3 4;4 187.0215_83.5 0 0 0 221000.1404 430764.2072 458757.6773 308270.6811 457687.0698 502127.0845 534681.2364 603290.2145 826621.8458 844634.8164 592767.7862 275450.8648 376922.457 504885.7537 332287.4009 478010.8564 497392.0315 738125.0091 385539.787 528165.901 465847.5367 579646.7497 590229.0685 473986.5384 997488.6766 505833.9303 597994.9476 476504.0559 613225.3987 386657.8298 419761.8605 418544.442 850993.2707 910692.0917 334874.084 356802.1918 445842.2823 344646.8221 413257.9202 453110.7529 432345.2082 509686.5272 451392.7459 113947.0794 0 52869.58622 196244.052 194308.8623 254212.6919 234744.5396 344800.7672 439810.3755 521399.0929 549875.7859 355793.3503 389951.2772 976587.6098 273620.2376 578128.0506 395261.1573 536760.8669 204926.7859 318478.3662 446123.7553 553826.2397 674853.0117 621005.259 227743.182 350266.3881 296434.0625 394134.9749 625407.1408 573799.6314 427689.0388 578474.427 471253.4902 485754.282 579473.1516 458881.2786 704826.5062 649654.2219 144223.499 969359.2527 414557.2234 430897.8872 479171.6616 647003.6896 247175.8886 603702.2345 550491.0356 434348.0604 0 159680.5908 57692.7657 222276.2175 230429.6483 301964.2844 246101.2247 148923.9699 551999.567 600125.4111 421421.0964 350859.1388 399235.4005 267992.8339 323682.1234 1104185.988 263295.2387 504876.8431 544800.5137 585468.5515 540840.9437 470571.8044 568958.3842 617562.9571 405663.2691 488817.8623 110510.7778 127849.7513 402006.6646 325846.007 742132.1298 471685.0937 368514.4866 174614.4252 334985.3439 773537.9776 622456.4289 580792.1566 713772.6069 456464.3415 809116.1234 520542.9835 297190.7666 441902.4305 610020.3496 298720.8146 553485.04 483856.9843 0 0 0 0 255143.9539 244150.1424 216033.6776 275711.8636 286281.5945 134915.1078 403392.0133 383122.6341 690791.1246 402710.4552 595774.3491 257890.5136 0 791137.2063 566902.5903 722305.4157 817145.6238 298420.5034 518437.4305 615804.9837 391869.2967 283891.3582 320498.6024 500635.6106 523174.0602 417819.9212 376482.0259 706895.4264 545068.4174 623803.128 350561.6929 387152.5956 421701.2154 600040.2652 693380.2483 421740.2754 464704.3445 0 520207.8873 311227.419 342019.4977 815887.7306 253862.1464 246103.5438 469536.2329 187.0215_83.5 - - - - - 187.0215 83.5 4 187.0239_20.8 0 0 0 0 225532.8991 121693.0487 64691.75671 109831.5388 290262.7625 113410.7531 120517.2784 222901.1862 246700.2074 124621.882 104898.3349 103680.7241 340113.5703 83798.02437 120134.3586 163934.1863 128161.3744 103028.4894 493389.7959 497136.6369 333655.3075 617583.7134 178813.2419 425410.4105 395154.4507 83541.55284 177005.3626 205069.1993 182526.4516 97818.82059 104090.9197 3313197.378 742419.0084 132637.7756 94306.60399 147799.9164 190328.641 125961.042 109228.0297 115974.6739 197162.9384 166024.886 0 0 0 0 0 0 38550.12334 33708.14173 452392.6388 32689.72468 46044.87564 40117.61121 38863.23515 81231.69935 326860.5206 221318.6947 359677.2529 196113.3012 72049.87232 43603.63223 282951.7863 138220.4062 1463549.189 171186.9436 33863.51891 88059.07986 0 310634.6422 370845.5504 40997.15321 500025.4963 28887.37715 293620.3051 1321743.615 33893.09416 45852.63656 831185.0626 246842.1293 37423.69235 256010.4546 1444534.022 411868.7697 47356.47337 44935.80403 0 550504.0064 101026.7523 56471.86325 0 0 1361527.889 0 118138.467 0 99571.05662 114809.0483 132947.1504 0 231841.5034 677395.9601 124452.4273 107883.0327 110293.5268 3103875.594 151556.2154 295884.322 166944.8367 119140.5605 84113.15133 100748.0431 83192.5437 193722.962 480344.9745 121323.1467 215533.677 122267.597 113643.8429 147674.0674 213559.2233 124760.9795 125619.0351 121058.0723 575318.4702 166128.0148 153513.5585 113098.8275 508509.9017 237582.2577 1006961.99 239160.6426 123040.9411 122863.1028 196705.8204 137839.1056 398076.2567 145505.2258 0 0 0 0 0 0 126837.4638 105662.7702 114296.8115 186942.5318 45644.5028 44762.51518 1332501.727 90607.81236 409467.3098 180590.9393 0 1038237.101 414945.653 418304.954 115687.9518 206203.5336 82907.60602 59842.52284 727719.7855 249267.7152 26694.00257 371594.8545 27913.58056 621137.9311 657012.2243 246077.0638 88676.64395 304270.1877 37748.55813 462064.7058 54090.37899 100122.0936 315221.0486 100718.047 203196.9694 0 474570.1135 0 114334.6775 0 1572640.334 0 0 187.0239_20.8 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-H;M-H;M-H;M-H;M-H Multiple NA;InChIKey=NUZLRKBHOBPTQV-ARJAWSKDSA-N;NA;NA;NA 187.0239 20.8 3;3;3;3;3 187.0374_26.4 8713394.183 867680.5573 181385.7701 168333.2273 10278899.48 9188556.949 5030750.567 3625971.551 5424085.826 4463847.769 4781414.907 8703460.219 8953076.512 4526411.497 4118306.38 3851189.624 5700793.761 2908230.564 4305033.26 4027018.238 4629465.315 1259860.174 3839993.084 8507281.39 9307094.963 9713445.446 5259352.246 5028963.908 4453473.858 12690232.36 5986765.291 5503764.892 5065237.181 3344369.641 2030121.276 8494654.003 9127881.386 5411342.549 2751145.176 6866995.338 2465963.707 5896419.738 2778831.196 3083673.783 8452747.449 8936124.83 167501.3711 192167.4676 864010.3481 1877078.195 0 0 7155909.072 7024925.186 2828693.953 1383441.926 2869745.466 3210786.058 2651999.595 6834524.814 6099695.019 3675652.015 7670106.144 4347319.545 1860381.973 6304179.19 3007035.282 3243935.358 8094524.887 6927792.314 2725343.063 9302192.153 6934997.96 7465825.122 10748455.17 3234990.868 5208554.655 2708169.263 6891352.637 8233439.499 4976156.327 5556250.056 5518096.088 11635311.59 1511279.183 12373792.52 6995736.299 6305876.849 3480490.119 6958100.697 4479135.035 5881244.265 7643368.508 8945807.684 0 0 2416257.825 3062044.504 198805.9282 225881.6397 6817713.93 5908060.924 7114525.112 4691214.535 7471207.641 1820474.752 3920294.117 2546412.523 1375212.886 18390335.36 6384947.065 1899471.095 6994150.751 2143207.751 3300913.913 3486430.749 5661240.799 6542704.836 2211176.324 4423843.89 7026330.763 6483111.179 2206094.125 5633447.869 9593747.362 4321863.76 3264377.833 3029892.654 6556882.378 6679179.54 4925021.708 6285498.231 8587721.15 6050377.822 8917315.848 3860250.595 5508731.342 4902396.886 1903185.873 4751646.967 8336913.546 7970721.455 0 0 2259242.084 1996932.786 136678.8674 138771.2575 6906833.767 6320409.541 3018212.868 2404163.367 4552348.048 5091984.608 6216491.035 5157460.262 5138880.8 3152359.854 5645714.664 11382757.7 6202884.667 5812077.528 6880982.374 4274386.097 4400127.465 7685918.018 1826704.002 5971625.542 6593214.223 6368503.405 3704090.845 2593614.99 2365739.958 5833040.314 5358197.147 12317336.34 6553901.752 2578405.481 2261579.302 5745656.957 5919429.971 7997937.25 6356173.893 2792659.651 8750262.31 8555285.066 8000612.215 124888.8025 136553.727 1005789.978 13452633.47 187.0374_26.4 C19128 Pydanon;Hexahydro-4-hydroxy-36-dioxopyridazine-4-acetic acid M-H Unique NA 187.0374 26.4 3 187.0533_30.9 7057401.836 6168202.861 5581324.117 5219135.599 0 0 0 0 9541532.328 0 0 0 0 0 0 0 0 0 0 0 1582671.767 0 0 0 0 0 0 0 2286737.923 0 0 0 1145740.976 0 0 0 0 0 0 4783394.273 0 0 0 0 0 0 5033290.776 5267824.484 6941997.27 5403388.791 7466011.657 7127863.504 0 0 0 0 0 0 0 0 0 0 0 0 0 2388725.208 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 901069.0605 0 0 0 0 0 0 0 0 6319282.245 6428590.404 4774712.661 5403452.818 5803105.946 5945778.964 0 0 0 0 0 0 0 0 0 449810.9465 0 0 0 0 844471.0534 0 0 0 3433191.119 0 0 0 0 0 0 0 0 8912170.068 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5160942.734 5334425.06 5118220.643 4954080.363 4927837.587 4878400.192 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 4741139.168 0 0 0 0 0 0 0 0 0 0 0 0 0 4513359.774 4697225.158 5137647.21 9693809.335 187.0533_30.9 C01014;C07715;C08457 3-Isopropylcatechol;Fluorene;Diphenylenemethane;22-Methylenebiphenyl;1-Phenyl-5-heptene-13-diyne;Benzene 5-heptene-13-diynyl- M+Cl;M+Na-2H;M+Na-2H Multiple NA;NA;NA 187.0533 30.9 4;4;4 187.0603_155.8 2933799.575 594092.8828 503400.0038 807550.2055 720030.7235 1168625.222 1448831.715 1465487.952 1920573.132 1670082.903 1802364.915 1199561.746 1113600.447 1632333.18 971650.7501 1078120.807 1806543.888 1629175.188 1410976.78 2228112.726 1894823.779 1417464.512 1490166.505 1323173.783 668097.0763 1020032.107 1136165.914 1827637.374 1976961.728 571033.8046 2031881.292 1799158.742 1812154.855 544846.2329 1608965.677 1203349.042 1832627.559 1820413.815 1353289.589 668689.0154 1264250.272 985817.3028 774461.5935 913755.4301 1588163.244 1469446.34 390382.5625 1581982.626 1598964.659 1003386.28 1231779.429 1018784.724 1254045.686 1418029.694 1528476.124 440270.9322 2266227.129 1723406.486 1355644.787 618040.1849 1653879.947 1939270.157 1237591.48 1961833.51 603060.738 1751457.229 1536259.727 1940795.759 1751098.876 1631612.465 1740091.631 1469456.974 560155.819 1572410.771 2072344.565 1424962.44 1300261.232 1669261.852 1198120.927 855798.5894 1273644.206 1622942.475 994117.5039 1111704.186 1590500.841 1895213.915 791919.3206 910642.471 1384290.333 903922.8995 1438184.733 1206288.611 1514045.232 943364.0493 1865025.921 1531837.288 1880220.992 1797973.138 572451.2882 1023189.032 224126.3861 781961.2462 1208136.63 1528127.763 1233401.221 700345.4233 1778409.931 1432229.207 1273446.211 1215661.957 2074472.746 1117261.504 886223.0215 669941.0195 759183.2015 794489.2957 1225546.378 1161600.56 2190589.972 2527272.556 1744349.788 2254255.541 1938512.778 1578329.212 2735197.765 2341468.501 1079593.102 2793412.568 1107574.864 1125201.849 1899863.681 1384108.03 338419.4905 1802592.437 1143143.714 1576209.668 1428623.804 1484511.643 1574648.125 1333377.498 1005375.868 1241792.286 1177576.572 1822781.475 736331.6136 1129705.417 1271366.928 1703804.469 2956916.171 1352998.852 1235112.67 1227631.972 1600723.018 1461780.901 2392297.495 1152266.675 1738899.33 903504.0297 1076593.654 1228656.082 1042949.439 1215482.848 1449322.3 1198829.673 2327372.72 772957.7203 2281824.368 1598773.284 1066138.762 1418092.56 1228706.552 994491.3824 1097572.483 1800887.413 1232509.988 938499.0036 1679250.017 1260866.122 1085603.857 944627.1896 1713054.052 1208867.141 921238.0923 1198594.149 1052026.585 2080095.069 1775041.083 1494806.163 843687.8871 1101137.591 1046377.509 187.0603_155.8 C16589 2-Oxosuberate;2-Oxooctanedionic acid;alpha-Ketosuberate M-H Unique NA 187.0603 155.8 3 187.0715_23.6 0 10586585.02 14438715.97 14156418.82 3361686.589 3347488.325 271356.7784 786562.2616 4540842.617 1847056.904 1608983.906 10070113.44 28331914.95 1679498.371 1889505.009 1653941.989 3020707.971 658340.7859 946713.1009 796250.271 2317093.657 1377582.203 7106543.91 4644690.344 3001812.759 2797781.517 4725483.517 2975934.11 2129447.402 2920181.692 3875104.17 1407081.601 4078631.886 3113710.244 1188821.473 6341416.132 9544082.007 4891243.035 1797994.301 3675926.687 2622542.166 4052699.897 1240206.867 1305703.105 2771516.148 2978247.271 13280104.52 14017296.08 12283685.92 6882268.4 8765862.793 8613436.522 2010195.616 1975515.965 2288099.176 1699437.181 2308696.847 2406130.533 2379331.767 13413952.45 2270162.636 3761532.92 4494897.291 2766512.812 2490235.482 2326790.992 1900985.544 4711270.104 10922721.55 8944669.807 2310789.428 3155435.212 1999619.432 1886194.647 5386668.011 2402334.151 2674802.172 2853709.535 2632235.171 3552023.021 3598090.585 2327814.504 4372039.577 8458500.569 1712122.26 35490590.82 3380617.612 2337574.341 2336087.556 4170123.98 2583192.19 3202582.619 3007086.672 3165428.379 5291774.173 7114774.526 6235462.019 5198631.38 9127694.247 9223280.532 1053766.791 1027941.368 2267063.885 2165424.376 23486464.14 668201.8515 3750209.321 767181.1399 1005930.449 19264833.05 2835832.843 761957.5941 3012353.807 1661119.657 3731955.173 2299172.26 1848247.996 2589402.039 2769649.897 3321551.138 1080489.722 1090415.589 3802684.599 3588833.329 9485384.396 2759762.788 2548264.497 2873841.83 10956102.01 14956036.01 3078703.497 3251098.676 11739641.54 1509965.472 18319417.7 1437787.842 2084657.651 1918079.108 1026825.44 1895606.314 2366554.708 2581131.492 5879568.494 7555967.359 4669615.551 7912761.288 15356759.49 14989350.03 0 0 68208.03102 0 471816.7444 522548.9344 4604576.753 1768434.467 3405992.984 9567577.763 3399207.994 14136735.08 2339938.686 3712257.845 2485430.592 1564268.943 1535158.449 9809562.768 0 0 0 1831068.28 3174823.927 3845192.134 444258.5806 5599045.362 6749257.63 12507072.73 3364213.308 3704409.493 8757704.8 2955931.348 16730447.38 4393297.923 1598554.721 3066322.742 6853848.983 1961093.623 2179167.005 11564021.63 14700572 9118124.947 0 187.0715_23.6 C13779;C14147 XE991;Cyromazine;Cyclopropylmelamine;2-Cyclopropylamino-46-diamino-s-triazine M-2H;M+Na-2H Multiple NA;InChIKey=LVQDKIWDGQRHTE-UHFFFAOYSA-N 187.0715 23.6 4;4 187.0795_29.5 1822317.918 1339221.436 1453866.765 1412909.836 4958733.569 4291588.356 1988578.005 1856764.457 2377377.817 2813915.749 1917703.892 2048919.137 1828451.223 2906456.415 1926463.831 1459626.289 2346024.757 3156394.247 2950871.957 2952706.278 3059002.064 4074857.229 4132447.897 2615003.271 4587631.117 4686864.487 3274885.701 1711319.364 3818133.629 2625359.786 3560285.89 3799206.099 3208384.565 2715368.661 1210870.061 3340534.007 2962570.777 3251943.718 3468180.793 3097214.377 3273764.614 3485425.294 3655270.876 2245643.348 4486455.869 4623277.313 2058700.997 1675961.259 1547058.622 2996856.441 6989847.113 4995606.608 3857106.326 3715064.502 3022111.015 1618453.412 2690961.243 1027323.178 2533777.48 1892916.383 2001298.498 3219175.023 2661887.504 1465161.41 1647287.419 1385773.01 1861685.394 2831586.96 1827175.481 2620597.568 2574677.767 3084865.397 4019294.746 3216017.653 2138831.336 2285169.426 2193989.594 2679401.438 2495595.955 1801803.743 1969389.507 2483541.83 3361437.67 2512220.855 2496450.886 3054279.659 2270957.714 1640406.439 3167317.637 3438787.336 3957339.92 3445587.618 4501864.924 4730923.011 4740903.961 3786876.023 2077048.375 1877835.836 2254419.339 4071299.712 3817946.582 2939669.275 2141522.58 2058958.777 1463599.942 2245664.816 2422428.29 2268787.167 3165542.657 2484712.19 1931417.353 2034816.804 2544521.104 2241042.581 1789011.532 2652608.999 2268329.495 2528877.919 3197140.623 2036333.41 3796506.361 3634502.178 3078799.393 2796817.368 3062131.413 2066507.877 2621731.059 3402669.547 2618485.562 3340333.094 2697132.259 2937728.515 3046961.004 2998979.137 3173692.605 2977888.17 2882599.77 4737326.611 2773852.679 6623331.544 5635146.415 4644626.994 3207796.179 2952818.852 2310667.021 1255257.156 665348.4002 739245.6346 4090948.555 2403125.284 2189449.445 3131636.552 3138955.348 2291597.307 3381533.422 4673701.838 3119291.372 2368193.998 2340970.03 2405856.31 4564843.851 5105595.824 3010533.147 2732205.489 3002036.154 2137184.9 2548593.245 2575322.614 3622541.829 4587533.087 3332587.106 2351812.051 2473797.315 1889352.295 4434475.669 3323083.237 3359147.681 2747827.227 3055013.343 2615615.77 2877058.044 3869101.527 4161904.296 3475391.391 3791284.967 4803565.319 3400735.211 776212.5624 619962.3526 1260648.912 2746052.144 187.0795_29.5 - - - - - 187.0795 29.5 4 187.0966_218.1 737061.0458 1572388.381 601292.0067 1654927.914 4384798.983 3654401.541 3350412.266 3838850.898 3765171.173 3927148.261 3261019.186 3835892.176 1875958.682 2597559.254 3157800.407 1985875.143 4752852.933 4620608.822 2753134.827 4513595.417 3323155.305 3962682.805 4253656.384 4012357.278 3713884.308 1772873.73 3959473.698 2558643.946 0 5941408.797 3925566.542 4357056.248 2299173.646 2585032.626 969557.4879 5931237.763 831975.7713 2918913.243 1936011.745 1548218.743 431887.3269 1304484.746 501392.0775 1197648.11 884612.4883 1776829.448 634003.5862 809156.4392 1546890.703 0 2060944.537 2275222.585 2504724.787 2292268.194 2648968.283 2883789.606 2275367.29 1757325.917 2717833.36 1663981.748 3194633.258 2209546.398 2390972.635 6056804.381 6598629.562 3593489.584 3629428.347 4166574.551 3844202.372 4276957.604 4473179.529 2825929.105 4877551.323 2389799.394 2151657.387 274059.6615 2153991.495 3681701.296 2888001.114 3115531.778 2831984.124 3112515.565 4559601.524 2214502.68 3655099.775 2739306.728 4287460.824 2730553.418 2736562.174 2105825.156 2399983.079 406968.0182 3562862.95 2850551.556 3149999.82 2955451.955 0 1612517.219 3125841.691 2133591.82 2313697.766 1841902.012 1696923.206 3704020.468 2330756.412 3595977.06 2754236.89 4708280.54 2840422.678 3163511.138 2363793.375 4110185.383 3233067.806 4312399.749 2811137.34 2321854.746 977231.0759 4075681.919 3816159.653 4116173.196 2606001.409 3584360.478 1579799.407 2277249.606 4779969.405 2958919.892 2643632.557 2940903.26 2525334.547 3121470.646 3776841.257 2872870.275 3227532.655 3335817.023 2821883.17 2239232.283 3696185.831 3223117.727 1823522.612 3947210.158 4319593.955 5862194.989 0 2334823.199 761336.5488 1758779.496 1925933.29 1389613.729 2596187.519 2692334.69 3148814.083 5091546.171 4024785.611 3346186.907 4103702.795 4744488.814 6804578.686 8016546.91 3114277.912 4825927.864 3194234.13 3296194.345 2830554.935 3282757.2 3441417.47 4030492.488 4010711.942 5262532.978 5449978.068 1077317.789 2179318.316 1559923.203 1797672.342 1195994.691 902308.2718 1508553.338 1788758.136 1551804.453 1030727.036 1734349.28 1229417.862 1233946.061 1079776.21 1459219.138 1203443.281 1586659.125 1665658.883 1308858.229 1299122.743 1695026.664 1063846.052 187.0966_218.1 C08261;C17878 Azelaic acid;Nonanedioic acid;17-Heptanedicarboxylic acid;Eucommiol M-H;M-H Multiple InChIKey=BDJRBEYXGGNYIS-UHFFFAOYSA-N;NA 187.0966 218.1 3;3 187.112_108.9 0 268669.2261 183365.9387 183690.0467 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164953.9222 141389.4082 249957.3912 287450.2024 290720.6305 293702.5104 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297385.8389 289781.0813 205765.9745 241306.0179 230492.2025 212688.4237 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220566.6163 202934.764 238271.2725 0 297603.3883 281339.6644 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294844.8546 295444.9822 306420.1641 0 187.112_108.9 - - - - - 187.112 108.9 4 187.133_178.4 705586.6766 901553.3987 923707.7587 723250.572 972301.1718 598413.6648 848598.2203 367609.9795 364258.2646 875424.109 794193.4224 206879.9631 728844.016 379698.5005 805554.7367 555557.1456 541499.0449 601162.8159 334827.4122 456698.7026 939655.4167 422022.8903 1100265.584 603740.4908 340566.5188 601303.6846 456022.3856 628880.3811 739769.4487 449051.6004 357921.0195 525996.8563 366145.2407 489235.6717 235365.668 409842.1777 367999.3965 981035.3965 710363.6725 612451.1145 273081.2192 732800.8761 1028038.69 569887.3956 427548.85 377691.3067 584731.3368 663210.6596 695940.4934 733103.4138 500840.5141 591582.2642 521489.3001 614650.8458 372861.0258 449049.4504 454645.0814 1083527.534 295718.0351 851618.3505 585353.5745 1433299.269 1460288.892 434065.9846 532607.9447 982104.5996 396159.4646 395594.9237 437858.7741 388456.7608 616364.3797 285434.4894 307863.5703 1019510.119 379737.1222 904551.9654 471489.3654 447148.2243 716064.7028 631802.2893 175313.8775 466558.4169 813894.8378 730244.4006 637545.7901 590883.3228 797003.1183 514744.3833 650129.6644 619098.0695 261157.1812 731119.9075 444765.9085 778426.2677 783049.4711 461620.1481 661598.5117 333481.4938 509116.6926 551141.6147 685315.2155 695461.7685 115252.674 518197.3973 917335.2316 562577.7332 403413.6354 496937.2012 573865.3786 709065.862 861644.7441 379741.2564 482149.3544 366074.3474 583510.0793 643922.1436 620080.1291 314494.4131 437495.2503 527939.8483 837047.264 364463.3143 560241.1305 266359.2546 433277.2054 1023441.047 708024.1993 458900.8962 741017.124 474248.3721 656660.5922 630374.8192 699785.6256 215204.2488 194876.2081 1162883.761 917158.2061 1036836.875 1168709.144 687437.8424 608347.0646 660527.9452 700653.6218 967374.6743 861038.4233 791295.6297 468360.2599 488185.0648 474762.0454 667959.45 327815.6205 1249540.142 979755.2711 644376.5644 194033.0008 620620.7525 983805.187 449431.6559 331172.4277 508687.1941 1033596.423 1227111.62 572005.6265 601280.0013 615423.8398 757134.0664 699769.1437 221990.2585 630841.6515 296230.0647 794535.2818 207050.8883 321894.0303 746246.3659 956808.3199 556339.8249 656841.2978 529067.2577 577474.7317 478612.3768 186199.0478 441403.3798 773688.7027 495882.5708 597745.357 756956.2293 721668.0134 556673.7518 539181.5245 353465.2049 765372.0991 187.133_178.4 C02774;C18067 10-Hydroxydecanoic acid;10-Hydroxydecanoate;6-Hydroxy-37-dimethyloctanoate M-H;M-H Multiple NA;NA 187.133 178.4 3;3 187.99_24.6 0 1259465.312 0 0 6412121.195 5942244.592 0 1603102.309 2058871.46 1170965.235 2110752.094 23875307.43 3508067.615 1164937.954 0 1439764.69 2196714.819 2026128.301 1899127.584 1374028.534 0 1757769.389 2842829.515 0 6421189.877 6079487.505 2222258.324 1156905.698 1799280.627 1774676.959 1687515.433 1288188.636 1508139.351 1717384.321 1369201.195 0 1801656.555 0 1113655.009 1802542.964 1230463.25 1895980.469 1979776.414 1769627.733 5953278.701 5907439.038 0 0 1326242.648 0 0 0 5922476 6244309.236 4891265.926 1259289.667 0 0 1480031.352 1793642.994 0 1664764.175 2743528.038 0 0 0 0 814067.905 2225838.797 1407960.152 0 1502873.252 5981365.276 5588814.236 2813674.183 2254303.083 9723580.285 2808980.904 0 0 1194575.567 0 690840.4369 3783673.645 2395118.651 6687285.417 1028638.78 0 1816726.162 0 0 5555250.207 10842784.65 10710514.07 0 0 2597025.47 1533836.387 0 0 6666680.932 5621931.132 2460358.425 0 4434296.572 0 625652.3221 0 0 4014947.725 2289457.944 0 1265709.921 1533123.584 1464170.115 0 0 2698057.154 1007245.466 1652112.075 5924395.92 5428280.305 2482774.722 1599869.614 3352295.003 271673.6124 1435803.893 1398217.361 5530255.93 5659886.047 2372151.748 1648315.225 3543832.812 0 5981212.056 0 0 3279977.087 0 1135265.784 11644721.91 11027454 0 4189598.92 1863054.023 1236517.857 0 0 5640455.326 6009125.669 533310.4229 0 0 0 736325.2897 0 0 2023592.256 2532442.947 1206477.626 2300823.601 4453601.859 3524879.225 2201199.325 500130.8954 2350472.003 3423205.952 5095589.565 5189095.158 3478837.992 3851148.405 3915388.454 2514839.779 0 1797290.893 753515.2919 0 0 2495544.925 0 2437205.882 3558805.512 1929051.835 0 0 11970629.44 12565279.41 0 0 1569758.448 0 187.99_24.6 C18789 Fosamine M+Cl Unique NA 187.99 24.6 4 188.0014_26.6 2778483.996 3258546.846 2087152 2206853.968 0 0 0 0 4215044.488 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2380661.546 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2078257.858 2181550.875 3841500.017 3057259.742 2810611.847 2844963.878 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 2673057.317 2846813.107 3500922.409 3126291.192 2242747.336 2532503.439 0 0 0 0 0 0 0 0 0 6018135.06 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 2394374.894 2477026.282 3129887.495 3999926.11 2457878.413 2511125.895 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 2838206.208 0 0 0 2125950.743 2706671.857 3977003.829 2263337.989 188.0014_26.6 C11327 2-Pyridyl hydroxymethane sulfonic acid M-H Unique NA 188.0014 26.6 3 188.0078_37.3 63402924.77 54369364.61 49923848.43 46714412.58 1134624.057 966672.0594 193257.0037 112178.6891 229728.4207 344781.144 340203.345 400096.0179 1678360.244 323287.6317 97877.80368 208282.5691 256955.7268 323034.2306 91183.39431 301254.7538 314353.1677 2050347.265 453592.3831 524695.6902 930311.3574 857854.0116 395069.7343 239910.0566 483644.698 293647.6858 187027.3605 522334.2635 2080647.06 503747.1681 495060.1847 271258.8325 360198.6524 567484.079 262300.5381 572651.8647 442723.3668 694397.2213 666159.2706 578996.6633 931564.7459 848197.2358 47066480.67 48493046.75 62732691.07 51040513.34 64971821.16 63421259.86 1423650.678 1406599.335 974796.1844 926946.6216 1052897.434 979166.4229 978319.3311 1097286.186 950963.0533 1074750.312 1194716.223 909726.8036 1045392.889 954148.2395 1048790.691 1107886.963 4247210.56 1193395.717 1110646.244 1196243.616 1283253.144 1338253.118 1011975.896 1149590.225 1096549.277 1073691.279 1095533.71 2368852.062 1098882.991 1298421.949 1160537.723 1112790.593 1207890.285 1138132.922 1148891.728 1054025.879 1200874.317 1274459.429 1389219.466 1276587.267 1667452.705 1543513.146 59796084.01 59052570.99 46555061.26 53482143.65 59648161.68 61930299.91 926337.876 962012.0292 358987.8488 1439965.025 393065.9838 559566.9122 627038.3999 665387.4577 682177.9684 10389181.3 397248.0767 358363.1205 671635.5745 663476.5732 397210.543 539646.5044 656679.2126 582495.0237 419152.3512 673035.166 826117.7818 795775.9222 1150116.128 679913.0156 507244.0424 1121721.018 582488.351 6783283.476 805656.8882 594967.486 765734.7496 559947.2541 738435.2083 678393.3161 6324136.136 653287.8305 829124.2345 935501.9476 1257548.539 1386645.843 1146992.487 978046.4435 56026474.25 57120373.04 53856891.79 47547748.34 46458727.04 48284963.96 485723.4678 555840.7385 488513.5343 431519.3948 829331.6558 529256.0183 580747.3776 460793.465 531147.5299 361761.4198 380417.9565 317298.4262 743745.729 670547.9244 626571.4639 479859.8135 425644.6901 521401.0831 448186.545 493935.1729 499640.333 647780.3257 488304.2082 465626.907 362728.8028 497983.4055 803623.3896 935415.1149 580365.3498 400080.3947 1243509.391 464647.2107 516007.8597 402681.0258 447227.0552 579587.0863 653234.4841 633086.1443 603148.7347 45237146.49 46017467.48 49232917.52 76513922.1 188.0078_37.3 C06678 4-Sulfobenzyl alcohol;4-(Hydroxymethyl)benzenesulfonate M_[-0] Unique NA 188.0078 37.3 2 188.0343_75.9 0 687349.4737 2137351.693 0 0 0 0 0 0 0 0 0 0 0 0 0 86420.53341 16246.22967 0 0 0 0 0 0 0 0 0 0 0 183088.2703 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2204141.73 2099887.409 779661.7913 0 1973791.049 1864289.98 0 0 126466.0415 0 0 462533.596 1323233.12 0 0 0 0 99981.89198 0 0 0 0 0 0 0 0 0 0 0 0 189248.8207 150300.3952 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1723896.558 1852940.752 403645.0907 574003.2224 2236451.046 2028769.556 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 1831971.957 2126212.315 545271.7593 465565.0142 1969978.002 2091827.13 0 0 0 0 0 650558.6858 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 2007082.085 1904746.611 392768.8733 0 188.0343_75.9 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 188.0343 75.9 3;3;3;3;3;3 188.045_25.2 16644569.71 22122306.36 16136803.46 16657160.27 1796227.242 1950069.006 3205847.977 2043288.619 1614695.853 2488005.745 1513461.807 2007588.471 4564684.019 2497978.622 2248745.197 2472149.715 1913586.764 1457384.509 1508231.47 2088640.543 1846641.412 2542083.273 1861998.756 1334343.153 1792917.934 1500068.492 1852060.222 2479679.982 2250572.409 1814957.276 2565012.766 2745405.777 2525710.409 3235083.36 3151576.392 1720001.197 2987108.377 1721742.13 3337826.587 2851185.515 2031050.715 2416818.771 4040738.962 4656432.146 1697718.097 2268932.477 17025700.5 16931281.36 25123545.51 24529504.93 18606113.63 18789943.34 3428411.683 1703708.356 2145404.51 3283329.204 2650857.365 1995155.615 2194476.78 2673919.634 2098018.936 2069753.036 2634776.155 4705600.302 1730570.743 1921593.107 1420087.1 2289420.177 1720529.601 2807575.533 2232129.913 2497719.572 5427822.895 3129429.403 1646998.637 2794940.727 2680212.051 1953316.752 2034495.444 2451730.423 2666557.216 2012426.267 2671923.881 2816037.369 1535748.262 4438078.332 3301566.366 2470094.114 4300844.184 1697110.782 3054654.416 2227768.745 1652802.659 2304831.883 17729384.82 16946945.85 23402340.51 22128801.01 18333473.04 18585766.67 2704139.627 2297286.172 1947774.165 3264511.513 2213731.558 1753711.986 2385634.945 5129569.994 1814970.465 2116583.414 3562125.883 3131078.45 2147303.565 1424005.196 2408632.627 1790977.82 3554583.676 1228076.389 1976299.156 1632449.461 4058422.18 3301504.22 3227135.256 2307752.788 4110423.215 1791209.978 1786141.522 6704689.363 2467603.862 3702028.933 3223010.649 1786093.14 2521760.259 2422472.361 2596053.138 1957748.372 1528935.117 1747667.686 2500732.213 4137029.294 1515755.96 1466486.975 18802079.33 17532538.71 22771565.94 20007259.44 15781238.11 17162425.75 3288487.591 3058528.29 6549609.56 1895098.167 2452666.624 1222257.495 2097143.129 1511495.306 1789052.44 1484128.093 1849162.937 1114188.638 2682449.256 2030164.124 2207832.23 3772373.219 3914883.227 2318959.578 1526754.551 2320549.939 2181013.853 1751416.872 1655444 1973737.991 1157056.133 1292733.411 3940258.809 3061032.809 4378336.915 1662215.958 2711967.993 1705812.725 1594562.462 2698148.118 1479505.947 2486093.3 1722730.464 1744142.299 2016746.89 16471696.34 16278279.39 20267335.61 21340917.72 188.045_25.2 C10902;C16624 Methyl 5-hydroxy-2-benzimidazole carbamate;Isoniazid pyruvate M-H2O-H;M-H2O-H Multiple NA;InChIKey=ZGGPNDKKJIWQJU-IZZDOVSWSA-N 188.045 25.2 4;4 188.0555_25.4 716576.1401 626847.1949 779592.447 0 6473615.064 5795694.638 4712654.561 6374738.05 9461409.698 8946334.834 8334908.553 19140991.73 21721639.07 2590514.484 7216282.049 7759187.007 9311065.727 2825002.664 3877685.895 3077348.411 11021122.62 21652743.41 7542995.195 5583263.032 5348513.049 5299740.14 7534082.356 8524859.803 6819615.869 11725690.75 7542113.894 5635170.177 19921289.42 4856664.205 1813722.128 11118681.61 16218560.84 7821420.448 2481764.534 5342842.586 5471582.188 6287093.358 5796443.537 4323924.256 5296644.261 5299467.708 689328.1122 594650.5678 758813.6912 0 0 0 3565935.066 4237540.299 5536872.737 4790813.655 6163685.427 4780961.26 2608926.686 16990363.6 6100816.737 8251278.693 13451284.21 10022081.61 4683896.509 5522732.144 4152621.105 4626987.387 12571151.52 11053952.97 5941195.173 13063466.74 3453330.937 3266128.071 16704516.94 2435229.36 5296313.701 3493811.706 3536201.07 8951674.43 9848942.722 6975331.204 12729259.37 18028929.28 2112824.723 18721644.47 5995193.27 9204485.601 9223371.159 8970904.772 6067915.338 8540349.721 4036573.058 2975682.324 0 0 0 270452.8652 183071.3073 178012.5987 3850619.868 3235793.805 4299018.21 6024852.021 17061422.78 5451118.238 8320191.454 3870758.916 7397150.949 21927885.68 9194366.232 1049655.428 7432833.303 5668825.898 8636854.639 11107982.1 6453073.4 7846022.634 5850864.375 5212146.44 3610972.379 3819135.743 6065358.408 5753937.123 13402726.46 9747397.026 10137598.47 5336996.965 14373993.72 15419404.29 7271245.579 4884087.492 11712106.05 3771093.377 21617538 5333319.573 10244384.11 6654949.996 1072952.626 8119498.616 4081950.721 5810886.808 92048.87605 174493.6532 380922.4888 0 0 0 3956142.756 3510199.439 4431665.226 4789750.926 7034820.989 7126294.264 10565882.03 6604481.863 8085272.354 3109684.676 4226979.146 9108914.959 9174832.241 10704354.14 9213225.568 4612972.332 8477157.244 20232321.88 2512057.42 3633300.78 3166495.42 6381159.878 8601248.067 5977975.713 8001301.933 9647760.759 8454183.414 22128676.85 13666398.43 10776594.21 8274870.009 7645186.16 15190678.2 17623482.68 7333774.709 7897121.002 10516221.65 3902680.454 5223484.471 0 0 102539.5672 680830.658 188.0555_25.4 NA;NA;NA;NA;NA L-2-Amino-6-oxoheptanedioate;L-2-Amino-6-oxopimelate;AminoDHQ;5-Deoxy-5-amino-3-dehydroquinic acid;N-Acetyl-L-glutamate;N-Acetyl-L-glutamic acid;Dihydrolipoamide;Dihydrothioctamide;N-Cyclopropylammeline;2-Hydroxy-4-amino-6-(cyclopropylamino)-135-triazine M-H;M-H;M-H;M-H2O-H;M+Na-2H Multiple NA;NA;NA;NA;NA 188.0555 25.4 2;2;2;4;4 188.0667_20.5 0 0 0 0 0 0 0 0 192759.9772 0 0 222354.2476 343379.2848 0 0 0 122743.4039 95585.56062 0 0 273220.4342 0 0 0 255873.6307 0 658373.7974 169552.363 0 137614.291 0 0 0 0 144377.6918 622316.3604 133560.1123 0 0 434086.3246 0 126704.2312 0 0 0 232582.102 0 0 0 0 0 0 0 332509.4514 416976.4013 0 0 0 247941.4531 119881.2835 0 0 0 0 0 0 0 0 761120.7687 124258.6034 0 0 0 0 0 0 0 46353.73014 0 0 0 0 0 147611.3447 0 1048648.233 0 0 0 0 0 0 155195.4706 80008.35205 0 0 0 0 0 0 0 0 0 0 305550.6447 0 56104.44769 0 0 1394040.321 361022.9945 0 0 0 0 0 0 0 0 0 0 0 0 0 104814.8298 8459.285224 0 0 220268.9241 149611.4058 0 118634.6479 814597.354 0 534585.8309 0 0 0 0 0 37055.81356 0 0 0 0 0 0 0 0 0 0 0 0 427820.8737 148572.8791 0 0 219667.9126 180161.9364 0 0 0 0 0 0 200051.5113 0 0 0 0 174300.2604 0 0 0 113747.2263 0 2371900.225 0 156657.2635 0 272305.5434 171839.4249 0 276498.2464 0 206645.1864 152803.4701 0 0 0 0 188.0667_20.5 C03140 N-Amidino-L-glutamate M-H Unique NA 188.0667 20.5 3 188.0708_44.2 6596601.662 8428433.056 6373686.196 6766504.766 0 0 582259.3805 0 2527716.922 1586537.318 0 0 0 0 0 1273642.432 0 568049.914 0 0 0 2314749.801 896336.0706 0 0 0 1432692.335 526089.333 0 0 2157229.035 0 1144352.178 0 1115439.093 1553664.971 1890846.587 1385181.193 1987162.181 0 3309210.732 0 0 0 0 0 6506431.643 6261003.847 8095495.873 7995694.92 7838252.685 8077355.867 0 0 0 0 0 1756403.815 0 0 894578.9748 1701117.344 2556654.498 1170401.025 0 1589797.277 0 1605150.551 1216365.593 0 1102952.402 0 0 0 723804.5457 1761476.776 1301590.013 0 0 2161266.656 0 0 0 1859764.952 0 0 3365305.388 1804382.189 1623740.322 2562958.117 0 0 0 0 6711409.822 7022830.227 7068888.316 8131395.438 7924457.541 7722541.916 0 0 2209897.138 0 3450080.004 3618706.471 4693375.252 1747318.852 0 1111151.254 560594.2754 0 2417990.077 0 2568844.242 1806441.637 0 0 4861289.523 0 0 0 4115169.168 279017.2154 0 993083.4921 1791071.918 1960963.179 3673295.359 0 1698224.797 1416258.09 1742013.808 2063072.678 0 2910266.348 0 2268005.788 536460.6188 2702517.525 0 0 7288420.305 7201969.526 7787773.002 7270723.708 7228550.869 6738556.274 0 0 0 0 1177698.461 0 0 3022322.199 0 1214900.997 318607.0522 1799532.298 0 1159092.008 0 1125795.987 1328584.331 0 718306.9836 0 0 1515178.786 0 2892467.145 1908596.112 0 0 0 0 3420529.252 2097150.797 669682.0489 1619279.091 1272267.228 1542340.596 1603711.675 1858839.808 0 0 6770133.786 6758468.236 7252010.698 8252120.675 188.0708_44.2 C07437;C09348;C12345;C20635 Phensuximide;67-Dimethoxyisoquinoline;Backebergine;13-Dimethyl-68-isoquinolinediol;Methyl (indol-3-yl)acetate M-H;M-H;M-H;M-H Multiple InChIKey=WLWFNJKHKGIJNW-UHFFFAOYSA-N;NA;NA;NA 188.0708 44.2 3;3;3;3 188.0749_20.8 0 0 0 0 0 293141.9553 0 46193.7769 227822.4368 0 106735.569 667324.4837 2259498.42 0 0 70775.887 141225.4219 185371.8956 0 0 0 64470.63283 449030.1547 0 0 0 361484.3182 139445.0523 132905.5636 113197.0316 189716.0225 0 200989.2991 224507.8158 68073.7469 334402.2476 588067.8579 587888.9765 106284.3002 231814.4301 157177.1332 250450.6124 51044.68207 64481.422 0 0 0 0 0 0 0 0 0 79633.78355 579046.9291 0 1739465.893 346704.6933 74777.06981 781133.2362 0 127100.5143 157317.5558 85763.2695 0 0 0 245941.4585 631903.936 480505.7031 91987.34629 142080.5492 0 0 282195.322 0 129883.0613 91656.27837 0 306972.8651 132925.3828 0 190198.3802 468509.1332 0 2549632.52 126022.7044 0 0 139850.8331 0 94158.7314 214814.0679 171124.6643 0 0 0 0 0 0 0 0 0 14516.47059 1385298.978 0 64796.88574 0 0 942998.7814 63923.16049 0 0 546257.2395 0 16099.06727 0 0 52300.31543 67585.51825 0 0 120462.8149 157838.4296 523864.8849 29321.21129 42336.20348 0 520254.1524 849416.0397 70458.31298 93113.1323 621028.425 0 1053780.982 0 10914.63154 0 0 1912658.323 78986.46139 83501.28693 0 0 0 0 0 0 0 0 0 0 0 90539.01533 180560.6703 0 156596.0407 337793.7362 142551.442 392041.0657 0 159140.3109 114929.9822 553915.493 125612.0891 456854.8085 0 0 0 121257.2682 1834913.384 0 0 183866.4494 230299.2042 371805.4331 117099.6655 146574.3523 253335.4482 273931.6313 529847.6464 219095.6247 88879.74563 128037.4046 210662.7405 0 126927.6803 0 0 0 0 188.0749_20.8 - - - - - 188.0749 20.8 4 188.1364_55.4 756303.308 1389444.655 948449.7426 0 0 0 0 0 63197.4205 0 0 0 65090.59111 0 0 0 93413.18929 138994.1988 0 0 0 50465.68245 0 0 0 0 0 0 174015.2779 0 0 0 911970.3846 0 0 0 0 0 0 0 0 57696.84311 0 0 0 0 914160.3066 907718.9611 1391381.859 849633.2225 798453.3197 838208.9317 0 0 0 0 0 526825.3401 293907.2279 0 0 0 212521.4298 0 0 0 0 0 0 0 0 0 0 0 0 0 201336.0674 493199.1326 0 0 0 346948.9669 0 0 0 0 0 0 0 0 0 0 0 655335.0703 705389.462 717509.7618 780953.173 1063473.146 923233.2544 858777.7926 0 0 0 0 194718.6056 0 0 0 0 0 0 1329851.243 0 0 0 0 0 0 0 0 0 0 0 0 163521.1025 0 0 0 0 0 0 0 0 0 0 0 0 0 1221388.421 0 0 0 860691.1451 742747.2445 1089725.757 1262950.068 982154.5648 966023.9049 0 0 0 0 170732.0894 0 0 0 0 181318.8894 0 0 0 0 0 0 0 0 0 0 0 0 264459.9208 0 0 0 0 0 0 0 227295.0658 0 0 0 0 0 0 0 0 1029079.865 1005649.548 1226557.211 1023423.544 188.1364_55.4 - - - - - 188.1364 55.4 4 188.8474_28.8 0 0 0 0 2164379.01 1389932.649 958657.3459 1750260.86 970101.3278 2048075.651 936703.2805 913901.9857 1690961.498 1560605.262 2372018.616 1390302.742 1244572.305 1180857.072 1466865.998 951510.6351 1384594.436 859046.1681 1218384.221 795042.0376 632239.8991 628853.4147 1514680.628 1265896.574 964781.3603 907774.6262 1060658.769 1108986.116 1270539.306 954020.6964 1282717.695 1084445.963 1094701.209 787826.5996 1136739.718 841023.8427 1542478.326 873119.1154 2257915.134 678322.3622 2625887.871 1202532.883 0 0 0 0 863415.0225 0 1393721.029 1129095.738 1284101.734 1524325 1283139.949 1433758.558 1681232.346 1628643.372 1175097.599 1046612.093 969925.1836 834495.7849 1211662.546 896065.8565 1198734.641 1196679.025 2054463.092 1871820.555 1384039.067 1684750.635 777089.6366 944063.6585 1428903.927 1704762.734 1300182.261 0 2026262.177 1426996.23 2330037.172 1076892.113 1607359.687 2783920.363 1362104.034 1519373.874 1619163.289 1347127.496 1104080.139 1849403.043 948176.7945 1068095.119 996479.9552 711738.7685 0 0 0 0 780479.1433 0 903929.7992 855712.3187 1060959.057 1153626.859 1262792.349 1075688.875 1572390.832 1086978.225 1169588.955 1071037.263 875964 1265128.029 772192.1914 1434573.597 1107192.145 481808.8497 2078098.771 1102003.208 1270413.968 951662.9604 1251399.414 540073.3563 1145889.53 1218236.364 2121279.747 1455419.765 1217106.632 1189558.29 1932460.023 1915600.309 1152682.472 2813594.716 1053789.192 1229156.066 2524535.457 1392099.7 1209784.681 975407.0754 1925868.362 1164744.03 1084789.435 1638731.137 0 0 0 0 0 0 402543.1236 136281.7647 1046421.113 772024.8338 678323.5575 1205030.96 697743.133 857214.6815 1477950.445 1403766.041 1189703.04 1041252.72 2011309.245 2126258.817 2053857.59 1561354.269 1027986.67 1454354.856 1281067.373 1013467.144 791234.0302 2212650.388 1797509.153 1298755.785 1017982.145 941302.1733 1388772.191 1799236.177 2255720.67 2266339.254 2581988.481 1208360.799 1546767.462 1371911.064 1129418.67 1217763.428 1508305.855 1276867.812 846252.1931 1120231.724 0 0 0 188.8474_28.8 - - - - - 188.8474 28.8 4 188.9144_28.4 0 3444073.727 1482808.349 1041576.468 0 0 0 0 0 0 2342994.473 0 0 367725.0669 387144.4191 0 0 0 0 0 1618165.849 0 0 573835.0699 0 0 0 0 164080.2706 0 0 0 0 0 0 0 0 0 0 2442606.387 0 0 0 0 741600.3912 2049053.746 2494053.8 1841387.194 3664528.09 3551375.262 3220243.17 2900740.093 681066.3667 137894.928 0 0 0 3577925.132 0 556613.0762 0 303491.1787 0 765882.2845 0 1714472.489 0 0 0 0 0 0 1617682.746 228146.7515 0 1427086.921 0 0 0 331013.1238 0 1443985.868 0 1689481.737 0 1151306.445 3661887.4 0 0 0 0 0 179598.166 1514930.761 3124985.181 2577788.624 3175958.347 3422286.031 2923154.882 2844363.172 0 320547.7395 0 0 0 0 0 0 324737.0492 296554.4659 1478285.232 526587.4758 453922.8063 0 1579499.977 0 0 0 0 1184755.469 589791.1039 156290.301 0 0 347193.3401 0 282214.5865 178294.3711 0 0 0 0 0 0 2377801.616 1932492.769 264391.136 4219962.316 0 0 408870.681 1260500.622 2983392.503 3108259.601 3282646.386 3478605.643 2752331.989 2507539.831 393186.8845 3334832.032 0 695844.2365 3271454.391 818592.3811 693635.1492 0 365506.883 0 0 1595949.363 0 0 0 272936.1384 3760468.106 293884.2148 0 0 421171.8443 560937.7884 456087.6072 1471269.285 273019.5503 588503.5635 689736.2182 757677.2514 342024.041 589795.2969 2991329.588 383388.3765 3323531.401 0 372739.4566 1887912.282 2196995.715 348093.0982 431447.2701 3425383.889 2624143.299 3372964.731 0 188.9144_28.4 C12834 25-Dichloro-carboxymethylenebut-2-en-4-olide M-H2O-H Unique NA 188.9144 28.4 4 188.9709_46.4 921756.6823 3229029.124 4167515.585 4593239.163 733815.9474 432899.322 197121.6535 332147.0051 1035326.879 550249.4712 1422780.073 464543.9352 188938.1618 1126596.868 1189050.426 189487.8128 816250.0312 325614.5013 298263.542 310424.5987 356804.6519 805006.2655 278354.6899 427730.8843 395390.7851 1032407.465 450750.2048 308572.7202 668549.2437 0 693560.9643 610844.2545 548016.839 846539.1702 447834.4091 765522.5121 818937.239 370395.1177 523119.8646 878905.7231 891129.1835 753998.6075 180405.4574 763637.2838 1040989.234 650003.3271 4244390.076 4297379.055 3893615.516 3394811.622 3199050.179 3261673.451 531007.7916 1160988.506 362644.1106 633820.6207 410347.3452 428948.7364 841181.0231 412363.3707 247677.8503 391737.8627 660273.1834 812494.1812 284703.0487 201534.5442 692476.3588 698144.9933 874119.6603 906458.6853 442425.7434 1281749.455 337809.1805 608292.6019 1050328.551 1592215.253 233073.3766 1234202.938 369166.1703 225222.205 353883.3002 904846.8018 452824.4148 637765.796 448998.9064 682739.0493 264719.5259 1846457.618 2578735.656 265430.2878 1479106.172 1039604.948 1000501.122 959496.8924 4223538.211 4785231.704 2371475.544 3950225.838 3895278.392 3474137.728 380318.3891 616551.6292 769283.5124 517377.6897 462187.4314 405829.9217 622822.3247 323683.0665 169345.1188 1477131.857 453009.9822 434596.0211 439865.0591 302885.8211 299897.4735 280448.8236 343887.7174 512322.8082 506435.3631 400355.9147 1062596.576 357850.9853 1242123.618 252341.6001 3036514.23 966245.3897 624919.7024 0 920481.9561 1372923.598 668972.5089 447907.4132 1478027.858 733964.9671 1039283.046 1158851.949 427070.574 440154.9032 1506217.55 0 797413.4859 834251.4706 3873160.114 3589952.439 3964639.731 3085511.344 3160787.012 3491713.961 348264.1503 450799.3706 731053.4572 200064.2389 478930.3707 466289.5069 493012.4091 1286650.569 408617.9246 1218430.02 624180.5068 355801.4281 877997.2969 364886.5321 492137.3572 965218.3666 571051.9007 287825.3516 764388.97 951868.0471 485897.2851 638909.2398 1025359.686 637308.1938 294240.7734 410724.6646 448588.9475 944146.7264 0 329889.5444 1333371.174 391461.4367 749768.5849 710855.1727 535789.0261 0 429015.7303 1200349.077 574091.365 4480669.348 4211428.151 4115426.454 809852.2317 188.9709_46.4 - - - - - 188.9709 46.4 4 188.9854_34.1 53628721.32 61390444.27 57656119.31 55379669.19 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 45601424.09 50857221.76 75588059.29 59603942.2 77476474.31 76034405.26 3733184.042 3424968.896 0 0 0 2890549.878 0 0 0 0 0 3154753.596 0 0 0 0 4445043.918 0 0 0 3694863.288 4028606.674 0 0 3260327.057 0 0 0 0 3923911.545 0 0 0 0 0 0 0 0 0 0 0 0 65680400.25 72021518.25 56616712.38 74885303.38 67593189.57 71240551.54 3423289.565 3012314.831 0 3148854.417 0 0 0 0 0 4065793.254 3857598.443 3637264.654 0 0 0 0 0 0 0 0 2966316.455 3364063.561 0 0 7713752.247 7156080.126 0 0 0 5149672.754 0 0 0 0 0 0 3113217.483 0 0 0 5250894.205 0 62760123.99 63043274.74 68834094.08 67035000.13 55827892.77 60230981.41 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 138306.7405 0 0 0 54552522.67 54975523.33 70518139.59 59619751.37 188.9854_34.1 C06336;C06674 3-Sulfocatechol;23-Dihydroxybenzenesulfonate;4-Sulfocatechol M-H;M-H Multiple NA;NA 188.9854 34.1 3;3 188.992_21.5 0 0 0 0 273115.9239 0 0 0 1077203.827 0 0 1178714.774 218600.738 0 0 0 0 0 0 0 833326.5438 0 1681702.379 0 0 0 63428.84719 156703.1456 32559.60025 296647.7142 0 8992.9148 51363.38559 967078.1001 881128.0494 169847.7957 0 0 0 80784.18569 577751.0862 0 0 0 624991.5085 0 0 0 0 0 0 0 118549.0972 131875.18 157682.7259 0 0 235315.8881 0 206512.4633 0 424768.5124 132330.2662 0 1302743.819 52734.30854 0 0 1552212.981 294127.2662 0 220868.478 69730.07511 34909.04973 305496.8567 63357.60812 42581.22265 1048783.046 79099.05131 146298.6382 1344940.77 760335.3127 163252.8041 668295.7108 0 219448.0671 114437.5639 57044.39057 0 63143.93192 81024.6583 334080.9324 570239.7689 574732.0114 0 0 0 0 0 0 104941.2517 125204.8151 200823.8335 110463.6971 0 0 89305.7655 0 285487.4752 1380448.754 182762.9766 0 213728.3422 118172.3347 250693.5827 0 106568.5565 554064.5811 0 0 1688949.381 89094.23443 732975.3355 85709.18061 220741.154 136299.4343 842035.7464 113371.3216 0 195428.1212 189423.422 0 500525.8812 0 147084.9212 111879.4709 72256.36107 0 0 124203.3825 175062.1322 345680.8685 0 0 0 0 0 0 138359.0199 124074.0179 212863.2754 195253.839 165460.7226 114928.1234 111360.9139 0 183972.615 0 737852.7931 151109.0702 0 1582495.079 164991.5463 802944.6577 0 184069.1792 0 92532.14385 113637.941 0 116805.2486 0 96848.25114 1493873.024 0 0 0 537641.2961 0 598101.6453 1012758.63 114331.5243 96640.74295 0 258692.3557 201317.0245 160016.4929 0 0 0 0 188.992_21.5 C02527;C03754;C14702 Butanoylphosphate;Butanoyl phosphate;2-Methylpropanoyl phosphate;2-Methylpropionyl phosphate;12-Dinitrobenzene;o-Dinitrobenzene M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;NA 188.992 21.5 4;4;4 189.002_31.9 32091998.1 28499356.73 24278051.87 24696995.44 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1345233.545 0 0 0 0 0 0 0 0 0 0 0 545771.1378 0 0 0 0 0 0 0 23704029.14 23776996.61 31690093.56 25685197.4 33665831.74 32666799.64 0 825217.5709 0 0 309194.8163 0 0 0 0 1299644.121 0 349212.5713 0 0 0 0 2614574.618 0 0 0 0 982037.1514 0 0 1446147.984 0 0 1344542.934 0 0 1282631.081 0 0 0 0 0 0 0 0 883581.6905 0 0 30400156.74 29358501.81 22401940.98 29311258.32 31312694.35 33112269.73 0 776587.6947 0 3307070.091 1855319.783 0 0 0 0 5061519.011 0 0 0 0 0 0 773407.6571 0 0 0 623001.4926 0 252585.2349 0 98875.24949 0 642005.6888 1569060.686 0 0 0 0 0 0 2735790.361 0 0 0 0 266420.0635 0 0 30157372.85 27916174.18 27237360.25 26916745.77 28138985.27 28282409.7 1601287.211 0 0 880510.1886 2963414.171 0 0 0 0 0 0 0 0 944101.7981 0 1556864.171 0 0 0 0 1140244.756 0 0 0 925151.5935 1467826.01 0 0 0 942273.3317 924876.6159 882600.3218 1117168.876 1241333.913 1375968.318 0 0 0 0 26565531.6 26606684.57 27985287.27 41451941.26 189.002_31.9 C16618 6-Thioxanthine 5-monophosphate M-2H Unique InChIKey=WMRIOGFRJLQENF-SBTUYZBDNA-N 189.002 31.9 4 189.0104_29.2 11175127.9 8134888.671 7830175.097 7907642.105 0 0 0 0 0 0 0 0 0 0 0 0 0 2387407.192 0 2578744.96 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 8015078.793 7854489.627 10406814.12 7624501.394 10665392.73 9739334.245 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3653456.892 0 0 0 0 0 1919665.927 0 0 0 0 0 0 0 0 0 0 0 9713453.645 9780296.212 7213668.268 9626559.322 8016744.254 9540686.628 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1042591.35 0 0 0 0 0 0 0 0 2655444.242 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9170203.077 9305094.967 9702903.964 8257629.727 8787761.336 7355853.753 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1694659.815 0 0 0 0 0 0 0 2461507.659 0 0 0 0 0 0 0 0 0 0 0 7284678.368 8733311.54 8750138.662 13260835.24 189.0104_29.2 C03312;C06608 Urate D-ribonucleotide;Diethylphosphoric acid;OO-Diethylphosphoric acid M-2H;M+Cl Multiple NA;InChIKey=UCQFCFPECQILOL-UHFFFAOYSA-N 189.0104 29.2 4;4 189.0159_39.5 935911.0958 2426923.027 6932154.166 6808171.929 0 0 0 548302.443 0 389645.8524 0 0 0 645782.177 1032195.895 0 369307.2899 793754.6718 0 825484.906 544111.1865 2028217.942 0 0 0 0 0 1227473.28 0 0 0 0 8951632.407 0 0 0 1159472.403 0 0 320116.149 0 0 881316.3631 1137746.929 0 0 7383446.356 7370628.693 2268574.94 1736265.247 6708195.05 6921693.091 0 0 1151070.088 226204.5646 0 0 0 179804.3232 0 0 0 655502.7551 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1370193.428 0 0 0 0 0 0 0 0 0 232704.2937 0 0 0 6523104.095 6838546.111 1675342.75 1436830.094 7293809.929 7076238.802 0 0 0 0 0 0 0 0 0 1559079.539 503031.8402 0 0 0 0 0 0 0 0 0 0 0 0 0 709663.2358 0 0 0 0 2795361.718 0 0 0 0 0 0 0 0 486186.805 0 0 0 6414340.466 6577104.074 1640638.713 1228897.049 6033542.413 5839855.9 0 0 0 0 0 0 28716.70736 0 0 0 0 0 0 0 529500.6382 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6406914.578 6433898.393 1322786.736 338698.3779 189.0159_39.5 C06678 4-Sulfobenzyl alcohol;4-(Hydroxymethyl)benzenesulfonate M_[+1] Unique NA 189.0159 39.5 2 189.0289_34.8 4265227.872 0 0 0 0 0 683076.0338 636946.423 2645644.732 1643192.448 0 1189938.618 3502979.358 0 477363.2548 0 1724791.412 1016448.326 1025740.748 798388.7663 1227340.235 2041457.603 953545.1355 1064221.872 0 0 1286358.755 4377696.305 798178.1307 1212171.313 688391.2715 871085.6453 2100083.482 1038823.171 691003.4973 1572326.976 1105983.961 0 0 1987068.893 898328.4149 990372.3968 0 908187.1356 0 0 0 0 0 3804987.131 0 0 0 0 0 640152.8703 1583457.775 0 1978254.607 1897168.617 490000.2244 0 791940.8691 0 0 805643.1151 1085651.124 2683566.727 0 1678437.808 0 0 0 0 0 1782759.08 1316775.662 1360847.211 1563582.052 1324950.861 983431.3865 0 868524.942 1253830.621 1881006.491 1250174.366 589892.7743 0 0 1946558.39 614158.2732 0 0 0 0 0 2913309.748 0 0 0 0 0 0 1016622.98 4789043.445 0 0 0 0 644463.2794 1359288.971 655507.622 1333920.354 1191186.101 1128245.27 0 0 487570.3592 829139.6678 468955.3857 0 0 601221.3424 1156446.493 2238661.329 1249365.403 0 1120340.623 964997.9387 3355158.174 837209.3004 1020955.547 2360542.261 618488.7312 2596253.791 0 0 0 0 0 0 0 0 0 1431320.473 3890707.501 0 0 0 0 1071616.707 0 1032286.219 0 785970.0554 0 0 3090338.258 0 0 0 0 756166.9328 1595067.207 0 829402.0194 0 0 0 0 1190613.604 963771.3361 0 0 1848992.04 1037682.455 0 0 1089202.361 0 1580621.277 1143277.324 1343901.003 0 1024651.704 0 0 0 0 0 2579751.605 189.0289_34.8 C03474 4-Nitroquinoline N-oxide;4-Nitroquinoline 1-oxide;Nitrochin M-H Unique NA 189.0289 34.8 3 189.034_23.6 0 0 0 0 3105063.415 2992869.944 1304165.66 1328630.022 0 3512800.548 0 3182807.108 2963303.246 2187721.162 1289962.558 0 1080812.607 999514.5201 3649055.012 1277858.561 0 0 1489660.094 3907804.611 3020100.122 2836957.736 1045421.851 0 1966784.645 3774072.098 1050043.038 740247.7127 1065959.113 0 1623858.226 2271915.617 3101589.037 1173477.045 1694513.397 1063340.169 4919767.087 1753259.873 0 1317311.971 2376462.561 3542059.684 0 0 0 0 0 0 1642390.601 1675257.297 2966539.457 6473721.658 1604891.518 1643964.129 811059.7654 1659145.784 1503114.749 1012722.626 1791022.269 1275630.925 5354477.445 1118957.893 1393132.435 0 2300917.477 2957968.563 1405279.165 3424581.193 1753345.282 1969062.955 3961443.955 1455946.549 1725738.408 869158.8168 2947775.272 1902381.964 1048646.171 1156715.883 2516919.664 3232527.032 739021.0454 4048113.21 1374608.915 1358325.02 2055919.822 2257467.538 959686.0785 1436346.061 3209581.164 3665388.295 0 3495700.933 0 0 0 0 1364270.838 977730.9688 2658879.818 1184234.926 1307689.875 0 2931224.473 0 1382558.622 4707054.107 1978978.074 669785.778 2058146.12 0 839879.3563 2003513.495 927345.9026 2256872.437 2251857.386 2720365.834 1016857.179 1485114.97 6228551.875 931277.457 3440616.412 2469863.574 2275007.872 2136682.925 3532535.372 5387194.627 914072.5946 1602054.377 3308658.681 1211722.463 2495117.43 0 2490605.609 1016606.522 0 0 3116905.527 2095995.667 0 0 0 0 0 953307.6503 1468095.126 1914693.151 1959232.233 1207767.754 1470775.251 843849.6376 1237560.308 756647.5425 1126456.895 1296316.979 1352988.631 3630503.908 2577021.903 3622008.753 2051300.671 0 2796785.211 2641203.15 2168721.42 2783528.598 1953133.068 1078181.454 4802567.783 3139675.929 1639700.375 2196901.146 2081135.835 4659635.143 1353693.539 1868602.699 1898911.899 0 2632153.451 1686928.595 1070113.422 0 2970826.807 3831379.943 4203227.199 3151272.188 0 1442239.691 0 189.034_23.6 C03243;C07729;C08398;C11445;C15075;C16207 910-Phenanthroquinone;910-Phenanthrenedione;Phenanthraquinone;Phenanthrenequinone;Dibenzofuran;Diphenylene oxide;Capillin;4-(12-Epoxyethyl)-89-epoxy-enediyne;3-Fluoro-1-(4-hydroxyphenyl)-1-propanone;Anthraquinone;910-Anthraquinone M-H2O-H;M+Na-2H;M+Na-2H;M-H2O-H;M+Na-2H;M-H2O-H Multiple NA;NA;InChIKey=RAZOKRUZEQERLH-UHFFFAOYSA-N;NA;NA;NA 189.034 23.6 4;4;4;4;4;4 189.037_22.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1288275.27 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1084122.234 0 0 249360.0304 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 507783.7142 328302.8559 0 0 0 0 0 0 993294.6931 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365933.4342 0 0 830493.5124 0 0 0 0 0 0 0 0 1464373.303 0 986080.2438 944892.3594 0 0 0 355909.7291 0 0 0 0 0 0 0 523682.0299 0 0 0 0 0 0 0 0 0 0 0 0 0 0 945662.0982 0 0 0 0 428726.4493 0 0 0 641154.7958 0 0 0 0 0 0 0 0 0 0 0 0 0 1135298.327 1148121.154 0 1250352.945 0 0 0 286306.421 1618889.428 0 0 0 0 468329.6478 0 0 828017.5185 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.037_22.6 C18980 Dimefox M+Cl Unique NA 189.037 22.6 4 189.0395_25.5 1023301.906 0 0 281941.5584 66022585.79 62791904.63 26641796.7 23825054.55 82185611.32 22315389.09 35680564.73 66212318.48 58055400.75 30629107.41 23763720.41 34883503.54 30657558.62 17641687.64 26140714.87 9838588.434 35890557.82 16588013.49 28653098.47 35591268.19 60268891.94 59438597.61 24245957.3 56143338.89 20848286.72 62668307.55 24809186.35 41161635.58 43854150.16 20409493.76 13015576.38 70428056.25 72165868.8 24899561.9 16956499.56 33393722.02 14527024.61 30180403.78 19250982.59 16101255.11 54884521.95 55802888.8 280391.7556 0 937079.0128 0 4199476.574 3298718.035 33469976.29 33823358.68 39725127.69 19719482.19 18547590.14 22934416.38 17040584.09 58548724.69 15879030.52 34708231.6 36346876.43 15139802.94 8814093.619 20179824.95 5606753.531 20058430.22 63123526.46 68405169.89 15942113.57 70940941.68 33854722.56 31965346.2 78774382.68 42446063.96 27579999.46 22556641.75 31605727.05 44269202.14 24917239.56 23572343.14 41487792.87 80212200.8 14783924.88 71299263.83 39626128.86 31717111.32 21925254.95 51963138.2 27598007.47 39343994.51 60327631.73 59489675.43 0 0 0 12125916.61 13270770.48 13464070.75 32343713.86 30741158.19 35512444.93 27282092.95 37445453 18945913.56 29328366.53 23204764.88 22930332.43 171385484.3 40317819.21 19875013.72 40035116.97 30705303.87 34492870.97 23825035.58 31546366.12 28981131.97 22323303.69 22213782.81 31867908.15 30511223.78 19120329.6 26795417.72 45264951.99 32282537.97 25198300.87 29479782.02 33941347.3 49152863.42 35893912.17 26672459.56 57161741.92 28797283.53 43149957.46 30434850.97 28267792.65 29193756.31 20962301.27 30753310.36 42349651.33 43015695.58 12540219.99 12172292.12 12554962.06 0 0 0 37675065.23 33825784.27 28263076.18 16261621.71 15798594.3 30874854.63 39767270.09 24636577.88 42620971.08 12641508.36 33719908.77 66067022.6 27607141.01 45867617.32 58825087.65 23811046.78 23829953.42 84350237.78 22372364.22 32089953.15 31267307.73 36836423.04 46599822.17 13350532.03 15202839.12 36606887.15 43906838.45 85862135.46 50801107 23922203.4 40310438.61 39579406.81 27257280.95 53212530.98 27958867.1 45515223.89 58509451.06 60244990.85 54749196.64 0 0 0 0 189.0395_25.5 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 189.0395 25.5 3;3;3;3 189.0508_124.3 717783.9252 442581.6594 400299.06 452913.1054 0 0 478638.8248 518335.1274 311888.9327 371270.2094 611152.9196 0 606348.3948 585554.4703 727759.4078 0 399837.7471 418603.8579 365803.815 552956.4973 0 645506.6626 795983.3331 416163.8071 293426.4377 0 290032.5162 0 700951.8933 0 260574.7427 0 257691.7006 437446.0363 261811.1267 319343.3893 0 170510.7595 266684.6849 286791.7112 637114.0395 0 0 458498.2633 0 0 415225.477 426675.1979 0 350918.564 271334.8145 547953.7027 290578.2718 467667.3888 427186.2317 566156.4571 200128.1561 198156.3271 636482.6271 487269.1844 509242.1002 314603.124 401284.0467 1738376.016 609538.6324 280263.6636 311336.158 246822.2626 0 532040.8544 344670.7493 0 402809.5439 571915.8802 588581.654 0 492378.3411 377762.1133 408880.8182 344226.6312 513278.4558 518846.3962 363462.3407 346995.1057 468973.4557 614623.162 658616.0342 567338.8351 529950.7322 438726.6612 587562.6727 520135.3072 350943.4678 0 546929.3256 356347.5964 469363.6155 584919.2893 136795.6485 253855.1548 360131.9936 518998.1916 566247.5832 428540.2153 416507.6373 360415.181 454055.7448 394479.622 537386.9027 315527.6722 534433.0583 206516.69 366582.2019 357455.9498 590518.3964 688091.8404 640017.3193 597051.3292 551174.2037 584391.3911 569537.1355 547582.6104 536642.7663 458577.1238 674958.256 625100.7317 710758.5664 621755.9655 595122.1152 0 188386.926 781801.4696 620260.7669 402266.8903 651234.9641 657132.4567 566694.4883 530335.6908 391126.7757 468232.236 0 728353.5064 571870.7381 322929.4055 511873.1047 557363.9771 344463.7447 382393.176 661194.4114 519712.9571 317203.1661 675567.5071 299866.9395 525025.9237 562334.5299 679178.7582 431338.5796 430279.1487 529334.2381 412646.6279 537040.3362 592332.9127 267373.021 405742.8208 488600.5529 497498.0402 449514.5576 680386.7126 724706.0479 446214.2837 636285.3626 476758.1943 589075.7465 539494.2702 555736.4293 513776.9066 469839.1396 539786.0466 504376.0579 505425.3237 527389.5011 735941.3232 467608.0852 624491.5707 364727.3361 521179.5572 228005.7908 450418.1233 539736.3505 587373.4662 571189.0977 189.0508_124.3 C05829;C08266 N-Carbamyl-L-glutamate;Carglumic acid;L-alpha-Amino-gamma-oxalylaminobutyric acid M-H;M-H Multiple InChIKey=LCQLHJZYVOQKHU-VKHMYHEASA-N;NA 189.0508 124.3 3;3 189.0548_46.2 537369.3237 631395.8119 495754.6976 481906.2706 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 491158.0613 488210.2437 583066.8126 474707.2255 640313.1293 587679.393 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 459994.839 500191.7872 377084.2724 452712.0912 528692.8634 461640.1497 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 437121.5039 413193.071 444551.8318 498926.6479 495585.0511 495760.6767 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338873.68 0 0 0 0 0 0 0 0 0 0 513172.1727 501624.6207 485609.7183 656983.6409 189.0548_46.2 C11052;C14105;C15102;C17916 7-Ethoxycoumarin;12-Dihydroxy-7-hydroxymethylnaphthalene;1234-Tetrahydro-4-oxo-1-naphthoic acid;Coixinden A M-H;M-H;M-H;M-H Multiple NA;NA;NA;InChIKey=XYQHDIQOTJVFDF-UHFFFAOYSA-N 189.0548 46.2 3;3;3;3 189.0588_20.4 0 0 0 0 0 0 0 286881.268 233892.7496 387510.8329 422197.8287 1057773.761 1065537.011 0 315978.5963 0 477646.8574 94861.67259 118617.8127 109893.2366 0 1201757.597 284042.5536 0 0 0 266328.7331 0 300817.414 0 214371.7289 0 1006166.311 250357.8894 0 390619.1149 667014.6571 569182.3756 0 108329.4035 112325.3097 0 0 255549.8621 0 0 0 0 0 0 0 0 0 0 182487.917 0 98167.19292 77995.09881 0 932665.0237 0 0 714350.7266 461010.8511 184860.137 230596.9527 0 257965.8164 0 301499.1602 0 0 0 0 628598.69 0 143822.6806 0 94138.25689 280771.1722 242864.3882 0 659874.3454 663957.1956 0 937009.8293 163929.5904 209575.6355 0 233402.9222 522414.4314 363256.3804 0 0 0 0 0 0 0 0 0 0 165845.5141 0 724793.7037 158072.9224 132757.9482 0 0 1291075.524 523419.8159 355535.6814 247326.7996 323010.9241 0 238442.5394 0 231096.2282 244503.4575 193449.976 0 0 115874.9583 0 641425.3293 436987.3788 163417.8076 0 703627.62 0 271191.7439 231723.4966 426801.452 0 1006036.112 0 174652.2111 0 0 177613.7721 0 0 0 0 0 0 0 0 0 0 102751.7963 0 0 0 412802.377 158980.9804 246992.9202 0 0 250318.1325 432558.5259 489373.8939 579293.4242 0 331043.3349 591009.8252 213915.7088 0 0 0 261787.932 194754.3681 0 438844.5732 224688.5558 1103528.59 716438.0847 367517.1787 0 0 830020.848 687379.5345 162101.9043 0 419279.2373 0 0 0 0 0 0 189.0588_20.4 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_[-0];M_[-0];M_[-0] Multiple InChIKey=RFMMMVDNIPUKGG-UHFFFAOYSA-N;NA;NA 189.0588 20.4 2;2;2 189.0759_129.1 873094.3272 843702.3934 289086.3064 502831.0014 1297472.068 615702.6343 481418.0617 1031391.345 928491.8718 1138032.291 874150.8052 667280.077 900578.8487 801470.717 745096.9066 0 774424.9874 1031507.442 658675.2173 937043.4327 722350.4406 1061144.233 856181.4453 1009019.554 561664.7378 439988.2426 1088589.968 0 740536.4259 316703.0196 1048238.527 918202.03 788243.1066 1006596.832 269756.7708 614406.8393 1305839.194 495128.7918 863307.1304 961908.6594 805572.6166 663118.0184 749901.1899 729032.3205 0 0 390520.8533 99069.09271 0 608111.4211 518074.0156 499196.6655 601549.6829 520733.3673 769591.0061 645723.0946 854494.7783 812785.825 750319.547 811020.7825 730465.9619 572246.7154 661161.9122 2534588.754 1246859.963 984577.2741 677925.2977 885116.6161 587109.6939 440429.0397 497523.3722 416810.5937 808905.6391 780761.0299 600244.7617 628149.2905 622821.7462 861671.4523 597451.8137 775325.6261 690657.612 751141.95 631277.0151 601279.3469 715374.1016 801633.876 418797.0524 697316.9934 749330.7381 450642.9661 564469.8405 475788.0442 754910.1508 0 442318.8376 431173.1755 592621.9154 657553.4823 345815.2579 235572.6446 530226.4777 452064.3315 411493.0601 1024500.963 773456.9315 1044779.107 570055.4968 1197371.761 842917.0147 956643.7495 842345.5672 736814.1741 749678.4843 763827.7272 1366148.334 786711.6958 697572.7841 997523.0692 789630.6626 1064466.027 706128.6141 1379876.857 599625.4307 787055.4034 848454.0918 640866.737 1309258.297 426629.6755 586155.2124 893222.071 764268.8235 1023724.55 730951.9682 1122311.972 883968.9372 1222279.019 659215.3846 846066.4183 931232.1671 1136606.849 0 424905.4444 165777.8437 463322.1761 887915.4307 480859.3072 291367.9903 0 621716.7242 897865.3133 1091080.384 1019641.604 1386159.645 1100746.23 1084834.199 996523.083 875560.4054 713002.2141 949664.2591 558340.2899 1323831.475 676220.6717 536846.9694 871054.8661 616471.6422 1314101.686 443334.1714 1242761.28 1000874.117 930765.1246 857780.4224 710837.4026 877491.1442 433753.101 611162.0383 1095170.437 345183.8969 390063.9523 707655.2859 0 543667.1963 867321.2751 1048177.072 707187.1403 355054.5926 967867.2512 492052.2681 414244.9144 689143.5723 823895.1328 379948.1891 189.0759_129.1 C04546 (R)-3-((R)-3-Hydroxybutanoyloxy)butanoate M-H Unique NA 189.0759 129.1 3 189.0871_22.4 0 1967479.253 1433077.546 1607530.71 878349.3055 1413540.628 0 63632.5486 463714.2134 86761.23402 142917.4233 443600.3173 423894.4827 74731.79763 153880.6901 0 257462.55 0 0 315165.609 103210.9538 0 300333.5615 209832.3897 1272370.179 598990.4922 296434.4859 0 0 965764.8853 184451.4482 207550.2979 154285.6533 141964.8591 156114.9299 477908.9231 407601.1711 411550.8527 0 270140.3405 263888.0264 298853.2485 0 180122.2787 655683.9548 1512471.321 1480377.333 1735583.75 1534744.753 1437823.187 2645002.333 2519518.112 320328.84 832282.9858 142284.1769 0 59472.10675 148566.8555 97281.07911 216488.5962 0 154765.2706 148228.7713 285186.2204 0 0 0 302302.2188 431597.4576 272007.738 0 405614.2191 320318.5388 337563.0958 673285.3769 0 0 0 65741.18782 266837.3789 179506.6011 0 140496.1012 716334.7563 151588.5983 1111374.836 201041.798 0 0 208427.525 0 485315.3383 534633.7988 0 1400652.886 1289957.013 1112231.48 1531201.169 2165451.117 2065888.013 379198.107 234848.0361 87551.32871 32778.87582 699375.2797 0 206862.1429 0 0 2271963.983 155155.7612 0 259779.3463 0 378689.5878 0 0 0 0 0 190640.686 203807.5599 0 216076.6136 312146.8462 85781.26594 0 52036.92462 721215.1578 0 318839.0967 128486.4687 680062.8241 0 1064055.897 0 0 121261.2052 0 0 0 796874.3946 783373.7102 1091098.884 962514.64 1206739.433 2218266.937 1328346.191 597753.2993 266659.7201 0 0 0 0 247192.1321 0 0 264091.1607 627460.025 379742.3479 0 165772.0543 214846.415 0 0 417107.5646 0 235551.328 386982.6635 390895.0095 286105.4579 0 656210.2238 272160.3888 198448.3136 587332.1541 209845.7437 0 175053.038 0 1668316.758 309287.113 0 291762.3322 251277.1875 753456.8115 1677948.972 609679.318 1311054.557 2004213.195 0 189.0871_22.4 C00666;C00666 meso-26-Diaminoheptanedioate;meso-26-Diaminopimelate;meso-26-Diaminopimelic acid;meso-Diaminoheptanedioate;LL-26-Diaminoheptanedioate;LL-26-Diaminopimelate;LL-26-Diaminopimelic acid M-H;M-H Multiple InChIKey=GMKMEZVLHJARHF-WHFBIAKZSA-N;InChIKey=GMKMEZVLHJARHF-WHFBIAKZSA-N 189.0871 22.4 1;1 189.0946_65.2 249620.3531 330667.1096 120057.5984 154325.1711 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104328.5397 99905.61658 294793.1851 304839.8876 300870.1177 244098.7833 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314911.3668 243664.5897 255059.5579 209200.0928 193120.3247 196926.7083 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177147.6504 183714.7516 205041.6356 307794.2994 216356.7528 202681.6764 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194059.5327 189446.7814 375417.4727 351617.427 189.0946_65.2 - - - - - 189.0946 65.2 4 189.1123_43.2 1110866.97 2188658.53 2441640.946 2336990.764 1430488.526 1868138.319 365861.8288 0 0 0 0 0 0 0 0 0 0 0 1679128.103 0 0 0 0 0 1118419.241 1197001.429 0 0 0 2277035.834 0 0 0 0 0 1404024.26 0 0 0 0 1074312.373 0 0 0 1170428.038 1862590.407 1770076.108 1955729.344 1848800.303 1639643.089 2612374.511 2413266.356 1469953.707 2006761.21 0 0 0 0 97173.13802 0 0 0 0 327081.983 0 0 0 0 0 0 0 0 1260327.657 1310525.312 0 0 0 0 232563.2988 0 171344.4192 0 167391.9184 0 0 0 0 0 0 0 0 0 1388389.902 0 1981925.196 2008777.578 1307567.845 1787185.358 2445273.512 2515427.783 1587600.019 1355692.41 0 0 0 0 0 0 0 0 0 135225.8047 0 0 0 0 0 0 0 0 1268357.764 1357027.374 95538.49481 0 0 0 0 0 427965.8832 0 0 0 0 0 0 0 0 0 0 0 0 1562816.523 2243530.438 2073409.549 1485562.747 1306944.429 2220862.204 2382450.692 1232815.349 1177329.12 0 0 0 0 0 0 1338505.426 2388774.777 0 0 0 0 0 0 0 0 0 1225379.094 1068378.519 0 0 0 0 0 0 0 0 0 0 0 1691094.62 0 0 0 116881.2946 1262026.358 1274598.969 2115819.902 2160738.397 1475719.57 429312.2495 189.1123_43.2 - - - - - 189.1123 43.2 4 189.4936_19.5 0 0 0 0 506474.5575 433241.4611 185949.6579 769727.8776 2170950.881 204201.0747 246513.1637 286097.886 849058.3064 2029044.867 1246175.12 199745.246 804082.62 173375.9443 184735.8102 768429.7473 215576.1025 225871.5105 2588724.955 230143.1662 410529.7562 397677.7763 195244.8233 214046.0837 172352.9588 280797.8936 213434.7005 224659.4466 240165.6591 213601.4819 831235.8835 334667.3998 1366765.22 475131.6913 593336.0146 255997.4076 200614.8282 237808.4223 237365.1583 522381.6697 399765.6656 359393.414 0 0 0 0 0 0 1202448.428 690379.5664 0 0 575314.6127 813598.1841 1183267.916 0 620125.5796 845363.1716 54780.0358 840624.5447 0 0 0 0 1187153.222 601487.7984 648406.1365 5465.357235 0 927931.2189 293340.3047 14030.99959 555700.3552 1293744.279 767502.4877 0 905328.804 524730.9825 2982970.12 34057.23534 603372.526 1036525.484 561000.8505 225660.3057 0 316322.85 0 1029726.673 28623.50458 430269.3264 0 0 0 0 0 925867.373 547965.1701 887925.0265 344057.6222 373869.7291 226959.3823 0 79852.20028 0 561281.9374 2102897.191 101351.7054 845568.0988 475334.5729 0 1103622.422 0 342537.6758 575288.1541 288260.7736 0 851331.8429 799698.9265 1107593.334 579333.5378 115084.9055 78391.46231 142507.0966 546807.053 449961.52 122463.0664 79050.38645 1552637.644 354511.2011 0 101950.6317 1553477.22 1143731.139 920233.8874 475134.8431 113250.7596 95999.78887 85675.67918 0 0 0 0 0 0 1365850.362 1815704.175 1111734.163 0 803043.2248 0 738147.1819 491331.8903 762117.1825 656542.1616 1887392.552 0 0 0 39928.21117 0 710052.5406 29228.98116 513008.8908 1079054.815 1646646.079 1615458.604 0 549516.6608 498306.6121 0 0 343054.3773 0 0 0 0 0 0 1206321.497 23012.26889 17171.11192 0 749213.3436 0 0 0 0 189.4936_19.5 - - - - - 189.4936 19.5 4 189.9418_154 660533.2832 0 0 0 443655.288 349807.2233 235853.8195 573545.4045 224313.1814 263482.4433 385581.9899 121486.0293 137281.8318 398317.4709 467092.1368 416609.1466 400267.6032 245016.615 266450.8435 127192.286 274503.3153 310084.5491 456502.2051 419295.9956 281660.5296 285516.785 185592.0866 445469.4897 339308.0017 352605.2392 486127.7968 510745.7609 392517.1395 445488.0624 215447.5489 442990.9779 258075.3684 396356.0335 307607.1139 333939.1488 367965.9294 354048.2564 330233.4937 302629.3642 0 385974.0351 0 0 0 263546.4929 0 0 322446.962 250459.2961 418049.746 421580.0754 365480.6683 454862.0284 321607.0164 367785.8995 257833.3355 299709.452 334937.0656 343750.8086 456501.4144 463255.0881 494777.5613 382148.4704 453123.1564 335544.9957 413879.5088 315110.9403 365423.4639 178223.2706 331675.7035 405001.4552 211527.9633 311850.6442 369287.4264 229448.7552 326904.6424 348980.9263 311316.2626 344342.0393 449883.468 278805.6809 419669.9454 286565.939 216834.8272 397171.557 443266.5876 449749.162 243045.8175 400223.9986 0 0 175696.5056 0 0 0 439584.9616 378743.0271 310403.1634 445433.9179 205593.474 0 244306.6337 361894.5034 437391.9674 261677.2156 286344.9502 320786.018 299780.8539 282115.6181 294380.681 390091.8643 445533.8203 414875.8278 320911.1876 428108.0394 566993.7834 568643.9226 0 464277.769 429847.5854 437696.7281 403833.6949 256547.2069 320508.0794 0 0 311752.4291 385630.4633 434518.8982 298239.7521 440439.1856 328628.5524 477677.5212 506552.0417 464451.1405 328969.0758 244336.7599 0 0 0 0 0 0 436593.4182 296893.4783 409080.2401 328337.9563 297541.1694 531815.1143 399902.6422 341721.1052 409924.0891 422448.9547 289734.8261 530021.195 373162.6223 485771.3086 511311.8046 480935.0916 349322.7781 398434.419 238510.6019 332634.5541 540545.9904 152528.3119 213470.4935 179598.6543 321347.7038 328367.1949 293538.8085 141595.4711 313044.6739 342741.1261 192950.899 249960.6703 0 385586.4481 301998.7647 202162.1769 0 284732.8002 0 0 0 0 0 189.9418_154 - - - - - 189.9418 154 4 189.9883_34.4 1779768.683 3256673.539 3918033.569 2884978.201 97452.66291 0 0 0 3362712.076 0 0 0 0 0 642258.7568 0 0 0 0 0 0 0 0 0 1479447.643 259276.512 0 0 402503.1834 0 849698.9004 0 0 682408.0509 0 0 0 0 0 0 0 0 0 0 0 0 2945146.308 2361626.969 4400115.494 3492156.111 3836929.771 3538259.792 0 0 0 0 0 0 0 935439.4799 0 0 0 0 0 0 0 0 0 2084760.876 0 0 0 269680.1241 0 0 2028711.644 0 0 0 0 0 0 0 0 0 0 1109270.55 0 0 0 2244762.296 938243.5899 0 3445739.404 4169511.756 2702173.44 4136837.307 3718266.851 3604635.326 0 0 0 1205806.037 1507391.019 0 0 0 0 769436.9801 0 0 0 0 710770.738 0 0 0 976041.6309 0 0 0 0 0 0 1574368.93 0 0 498176.5525 0 0 0 0 0 0 0 1369272.173 0 0 0 0 438967.6679 3657989.092 3156875.754 3371771.053 3512222.178 3188731.467 3821113.456 162848.8357 733461.6956 0 0 0 257572.4056 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1070805.273 0 527253.1091 0 3654442.304 3007735.002 3621865.568 2384142.233 189.9883_34.4 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+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;InChIKey=LBTABPSJONFLPO-UHFFFAOYSA-N;NA;NA 189.9883 34.4 4;4;4;4 190.0169_24.7 710918.4025 524872.2979 0 0 648788.6483 650793.4946 0 35544.11201 694517.1521 86516.98152 688063.6183 376965.8052 872854.5685 30725.21583 51543.07922 394321.5602 411996.1276 0 56789.37711 0 180011.2963 83280.55364 0 513895.1075 704628.3325 448243.3469 36136.90967 258375.7456 19298.21019 261903.5486 76540.28201 262636.2372 1376394.054 579244.093 68215.9963 192371.939 404597.7501 96803.21878 0 96024.93034 0 163221.2882 224360.9853 196586.8308 447736.3387 556439.7391 0 1181044.041 1393677.932 286910.3147 82390.23291 136349.2029 319072.6705 163021.3004 895386.1013 432675.8511 540417.0364 683358.9167 73064.39808 173561.219 457156.5588 1193155.878 238563.1219 280366.525 0 1064713.773 42557.64452 763692.8154 0 315124.0445 947224.1992 129675.2406 580931.7874 0 119363.4461 222643.785 75668.58374 475247.953 51297.42711 122563.8106 60183.7688 437287.3072 124902.496 273524.4617 887367.6988 441783.5044 102545.238 58831.59547 270589.9657 147682.8604 286298.3017 291622.6682 131940.6465 178469.8438 0 0 904800.1294 0 0 0 0 1205684.462 379701.9322 750675.5288 205049.2524 0 135301.5413 900788.9383 524413.1414 814169.7528 274276.8977 1249063.352 564770.2464 419022.1476 634835.1301 118916.3621 371547.5708 148236.1852 140688.3422 637662.1266 0 0 0 419091.0394 479809.0576 184738.3195 138446.7911 156088.5032 434335.0456 322849.9614 549301.7338 132821.1652 306444.7901 123693.9431 219569.7593 253191.4045 134703.6682 146732.4522 0 133217.2257 176330.0039 177194.799 0 153165.7335 248930.3772 255467.9771 226292.0309 980646.4777 277590.8966 0 159970.3594 359958.8796 275485.579 84169.06372 131862.2861 140688.4713 108786.5764 543919.1072 256515.1113 146853.6438 241900.1099 522101.3185 304478.2767 212361.7465 217228.5406 316285.0546 84288.05624 434672.2437 1706242.642 212729.2634 166763.4724 100539.3748 0 783733.5742 194821.9089 1311975.713 742707.3329 245419.5687 220542.8223 228746.6766 199897.4499 220111.2194 135905.312 165451.4949 310995.3271 119590.0774 215994.7581 0 1353008.754 608957.0194 491926.8551 190.0169_24.7 C19073 Isoxapyrifop M-2H Unique NA 190.0169 24.7 4 190.0348_25.2 0 9616859.331 9089178.22 9307471.388 0 368000.8095 501060.4597 0 0 301084.2968 288690.3372 0 2741806.415 0 722240.5643 280141.0408 0 0 0 327398.107 0 312915.8428 0 268956.5862 337210.6918 329289.3188 0 822508.2741 275100.0646 655161.2358 0 0 350416.0244 339993.8952 295304.3352 0 322836.8963 314248.249 326052.6215 0 279890.1647 327829.8396 292038.322 280193.3584 458413.9903 326863.9945 6474304.512 6065947.778 16539055.77 11297886.72 9162346.044 8299147.06 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1312904.148 0 944837.8186 0 0 0 0 0 0 0 0 0 0 0 0 0 1977007.264 0 0 0 0 0 1713506.363 0 0 5216680.381 6696516.866 8316010.707 8595789.799 9489916.239 9845144.068 0 0 0 0 0 0 0 0 0 0 0 0 1127320.814 0 0 0 0 0 0 0 0 0 0 0 0 1189475.967 0 0 0 0 0 0 796010.3305 0 0 0 0 0 0 0 0 0 6492040.586 6987931.277 7523680.471 9915680.223 6238001.312 6574409.722 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297851.7349 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7144526.866 7205108.56 7935835.613 0 190.0348_25.2 C07714;C08294;C11048;C14695 Isosorbide mononitrate;O-Oxalylhomoserine;O-Oxalyl-L-homoserine;Brassicanal A;Nitrilotriacetic acid;Triglycollamic acid;Nitrilotriacetate M-H;M-H;M-H;M-H Multiple InChIKey=YWXYYJSYQOXTPL-SLPGGIOYSA-N;NA;InChIKey=ITVZJCAUYSGPDZ-UHFFFAOYSA-N;NA 190.0348 25.2 3;3;3;3 190.0428_22.8 4548269.346 6518471.388 4836724.07 4969449.928 3848720.658 3452593.504 1033079.29 999781.7767 5483641.797 787724.2321 1701316.019 3914747.388 3740458.098 1233988.618 1404074.861 1837040.936 1501928.686 927234.2008 917456.4125 919331.8518 1572253.39 752959.4656 1401198.892 1622554.528 3327180.814 3321239.655 1119986.776 2813556.292 651265.5307 3663381.559 1014340.401 1745596.576 2281993.748 916737.8158 477766.9812 3747676.34 4064761.653 1014200.225 362472.2349 2249198.082 349017.1362 1414196.601 1034522.179 482052.6149 3063394.747 3218766.054 5053605.167 4430270.132 7583362.434 7868266.32 5949716.666 5235384.341 1363949.667 1685855.69 1453828.808 858828.8029 1258063.988 1534703.579 1301035.622 3390097.069 744721.7426 1898198.695 1760050.024 1020966.557 470464.3574 1242843.311 327809.8082 1490210.288 3271547.738 3168285.974 621632.4723 3080943.338 1375278.791 1386810.639 4002231.313 1989221.131 1178986.644 1800000.094 1792596.172 2511849.672 1848645.113 1119900.133 2302362.851 4068688.915 600201.2345 4181397.019 2200417.559 1635792.837 762902.0179 2317224.863 1198285.591 2433910.287 2567459.515 2930131.426 5155466.967 5237068.095 7429684.311 5084792.21 4023904.044 4231326.501 1649804.22 1651850.887 1991564.801 1536433.396 2325501.532 879716.0141 2061496.145 1065711.422 1065832.722 12291077.58 2575495.956 971425.0408 2663639.087 2076386.803 2306888.48 1292852.709 1688355.417 1809568.773 1229621.836 1226055.128 1575158.962 1868887.18 1024873.665 1762611.594 3227657.277 1978535.34 1656484.113 1576466.728 1959541.06 3128955.36 2102637.423 2030825.657 3665575.183 2095568.449 2663012.281 1421432.062 1311823.163 1589188.065 1372570.906 1737774.607 2365170.422 2531176.781 4299204.952 4139537.871 5315446.325 6625021.699 5224102.899 6010887.824 1395947.848 1289021.139 2018810.491 926877.9528 617474.2127 1542300.548 1940718.103 833948.1349 1672456.522 615975.7563 1607433.561 2770011.262 1638116.829 1804382.891 2701692.335 1165766.917 1239533.798 3337380.776 1549102.217 1281148.86 1138195.797 1632298.448 2544963.681 587501.8942 612184.1591 2151190.225 1856196.468 4152561.809 2231464.107 950678.2099 1630886.916 1867199.237 1060133.315 2353154.878 1517864.305 1970587.946 2415300.547 2685143.522 3678882.904 5332685.566 5045511.056 6833945.123 7046080.38 190.0428_22.8 - - - - - 190.0428 22.8 4 190.0535_26.7 0 2152510.137 0 0 0 0 0 2057638.741 1401261.494 718675.2269 2531579.293 2067421.134 1584954.79 0 251818.5593 2295830.623 808381.0421 3487254.816 0 3289780.275 0 1792419.142 984741.0432 1224902.288 0 0 3228532.952 0 0 0 924259.2916 747059.9135 839914.3868 1791402.887 0 1257598.067 3220081.601 1676567.933 1128321.757 0 1363537.405 1243231.47 0 0 0 0 0 0 1178908.658 3830090.193 3450061.318 0 1063233.445 0 0 2228714.633 654247.3402 2572499.033 0 2852486.858 2273577.83 1160426.351 0 0 0 1351272.353 79066.4883 3571260.588 2979967.2 0 0 1691925.635 0 3308450.522 2517074.399 0 2051894.955 1253826.105 1964597.431 637327.7912 1847123.797 2613913.218 979521.658 1526446.681 0 2609242.574 2916942.716 969903.7468 1621012.191 804306.9049 0 5102384.103 0 0 0 0 2031983.129 1084151.224 0 0 1390697.977 612554.3809 0 507243.9994 2182592.434 230274.6155 697687.8554 0 1885213.035 1146737.63 3859453.537 0 0 3029339.612 916310.4298 1214045.751 6140961.939 2965640.274 1667465.717 0 870021.8234 0 1565355.755 1092628.387 3845087.763 1986525.556 1902451.219 3739582.166 1737131.312 2992363.84 0 0 3329777.333 760595.3353 1350297.474 1094661.573 1074535.585 0 0 1857479.388 0 0 0 0 782920.291 1650070.431 2455900.518 0 869046.9937 1094335.534 0 1164868.687 2071297.712 1348890.363 723366.1816 0 0 657578.3759 1244305.82 1074931.731 0 1203751.223 0 1346673.341 1517271.625 3591440.529 0 1601575.653 1434797.384 0 1111880.665 626381.7731 561046.2661 2081443.046 3600983.561 3097719.038 1489727.589 4609216.557 0 2650259.716 730771.1259 5378163.06 3407230.24 0 1383617.985 1445522.714 0 0 0 1354096.589 0 190.0535_26.7 NA N-Acetylmethionine;N-Acetyl-L-methionine M-H Unique NA 190.0535 26.7 3 190.071_20.6 0 0 0 0 207539.9569 198355.9801 33746.1993 114230.4778 294351.4552 70402.54753 95973.26015 1147395.986 5224692.064 87859.25742 258049.9539 251074.1004 815689.0028 140830.9322 93350.78218 54597.82283 125928.6545 96469.50253 1447202.449 378638.6631 216784.7351 197409.5491 124633.198 288863.2939 136551.8119 75664.96769 123859.5981 84821.77799 1398099.033 556016.8534 50585.1935 375236.6344 492262.6442 314859.6158 48578.49074 380001.1304 62609.36885 663276.0991 181548.1627 373380.512 161205.0712 161536.7619 0 0 0 0 0 0 61291.686 31923.69004 89749.17948 109710.7429 117039.5553 73517.53659 115311.4844 1598887.161 578571.3803 43644.26408 0 164443.0356 58838.35276 555710.8607 402682.3944 338264.0297 348063.1295 381618.1811 95288.38356 0 222668.3089 6563.579491 763779.3069 142691.8639 93538.12568 193780.8908 445516.6174 291565.5086 147524.4343 650186.4822 412249.9963 503506.2066 0 4858344.139 82719.26307 0 0 54227.86122 83484.08515 545381.367 429532.7987 0 0 0 0 0 0 0 32141.23039 0 76484.75632 104073.8895 4427114.867 0 121395.3287 302615.8084 27115.11815 1477702.729 93688.04375 81826.80814 88961.69719 111067.5994 226173.78 162670.0601 184464.8201 75424.95377 133225.313 202497.9115 191724.9884 55465.79591 90948.89551 576319.2753 901698.3967 499270.588 41335.00383 112757.0881 1635708.982 2556221.242 99384.00274 444416.8966 1357963.133 0 987408.0778 56892.38993 95406.86476 41217.40029 0 54429.84303 69158.52165 91643.68846 0 0 0 0 0 0 0 0 69799.96045 0 272419.5016 60595.41669 501055.3066 93507.86378 0 1318803.835 3347416.723 1204188.98 0 519512.2255 0 36613.97788 0 723681.3028 0 0 0 58347.34364 1140817.435 0 607575.704 980281.5023 333712.3762 204430.2393 171036.9875 996642.8105 357465.1214 643754.1348 1384946.609 150380.8235 0 103248.0189 0 49157.74717 0 0 0 0 0 190.071_20.6 C16850 2-Amino-37-dideoxy-D-threo-hept-6-ulosonic acid M-H Unique NA 190.071 20.6 3 190.844_28.1 0 0 0 0 2350884.253 2263625.047 1535755.486 982965.3124 729616.3266 1202012.926 1090606.519 753918.154 1099117.333 935269.6279 1314476.451 1368374.215 1340291.968 1323394.832 1250238.387 1308185.796 2220687.76 2891863.811 839455.4729 1531415.613 3284357.044 0 955346.943 1126082.804 3408896.147 1297102.653 1866614.639 2051193.472 1725003.837 1252877.528 1820449.994 2424251.177 2102375.543 1402803.427 1368048.527 2649917.874 4369963.11 2094982.114 5354657.389 4338022.065 1556438.216 3656112.909 0 0 0 0 0 0 1338281.701 1377093.165 1426869.202 1035390.644 1890425.487 1155743.969 1962800.869 2186993.183 3272845.918 1256490.844 1826205.394 1489731.791 1410579.913 2367950.265 797160.6503 3060469.136 1806406.59 2431309.326 4579777.565 1839359.232 1733836.953 1665387.727 1975884.38 1507053.559 747224.5715 1359769.497 54420.02045 2034053.297 2852802.752 4284990.477 1929083.372 1214000.32 3905372.498 1627056.768 1349231.828 1444683.64 1797047.757 1780642.903 1714272.7 2008645.428 1625251.071 1819465.011 0 0 0 0 0 0 2186541.114 989473.5365 1145238.638 2159494.16 1758802.203 1532889.937 1422771.186 2215318.659 1652745.672 3757668.214 5480088.904 1305004.237 1807870.613 1266255.465 1502537.961 1348365.166 0 2873059.038 1816221.707 1371679.424 2363587.338 2657448.366 1342144.849 1543652.258 1834391.744 2025837.197 1668940.251 2243810.19 2518347.003 1704557.868 1557608.635 3111643.988 1378091.148 1765864.037 3741469.082 2296203.522 1046653.908 1734051.126 1056086.664 1359632.566 3663957.71 4517075.066 0 0 0 0 0 0 1667949.192 0 0 2212918.334 1571358.783 0 3498861.847 1594487.947 0 761831.3923 2145300.78 932881.0976 0 2259666.126 0 1419262.235 439149.6316 2273776.171 1113312.95 0 2010152.912 0 2048325.374 0 639122.4086 4184512.938 2845960.082 1434007.461 1853937.095 2587566.986 0 2313542.194 0 3086800.61 0 0 0 1590573.504 0 0 0 0 0 190.844_28.1 - - - - - 190.844 28.1 4 190.8782_45.5 3091054.917 893356.7128 787125.5354 432159.74 3890351.598 2225759.75 3133313.707 2087114.374 2944439.306 3025521.529 1135005.527 2005861.384 2696536.371 1191718.211 2154419.756 2466974.779 2527869.722 1250592.596 3243702.818 2683632.882 2294419.717 2530096.455 831803.0227 3455613.848 2998967.648 1673394.864 2815417.897 2561278.424 2907608.975 2009472.087 1772055.631 1291450.315 2346695.072 2697772.214 1171496.73 2625548.029 2295816.212 855402.5379 2279676.072 2797669.065 1770210.177 2982793.547 2031671.495 2789769.161 3100033.624 3218514.362 565625.222 658706.271 728277.6448 580917.3187 517422.5739 0 2091114.934 1182903.977 1054193.099 1917168.209 1570059.819 2078109.853 2094790.32 2634211.984 2152328.571 1204379.616 3936948.595 2292672.75 3135245.275 2014173.771 783649.6112 1732009.096 2465941.72 1824484.635 2126326.024 3279420.607 2196740.243 2257610.157 2256294.107 3586074.128 3096447.412 2701145.351 2481432.135 1512284.804 3271237.351 1876842.799 2444806.689 2566924.162 2484595.571 3001917.146 2109336.447 3019285.407 2976375.666 2448521.19 2868199.601 2050027.655 3071156.197 3082281.701 467093.8685 598902.5869 498475.5369 158705.9933 332531.0901 202125.6642 1933181.531 2038562.991 2604080.412 2737975.623 2637537.038 2253125.29 2671734.727 2244724.53 3345630.578 1451252.098 2372600.853 1905758.107 2806020.509 2379210.711 2137765.653 2578012.332 2686160.918 3069038.6 1863677.83 2453758.711 1642067.252 1652284.68 2671834.517 1967134.653 2103738.098 2498361.548 1895959.47 2645831.464 3550245.373 2283770.62 3269710.874 2484919.35 2567729.469 2305350.606 3312598.06 2907707.696 2880532.52 1772683.3 3771856.36 2887726.803 2552414.983 1760727.319 119132.7343 229323.7425 162235.0404 338249.5856 0 0 1905767.718 2240504.372 3954362.643 2466025.94 2310887.585 1831270.119 3295250.001 2213349.124 3286323.006 2011732.647 2187407.214 2647387.404 3805099.827 3312099.917 4318946.327 3378830.538 3202822.453 2699329.576 2637738.04 1976780.74 2077367.137 2229699.519 1281009.368 1926614.309 905678.6801 1902297.227 1763182.29 2613979.336 2042561.616 1412794.47 2632219.662 1751390.467 2257324.61 1678196.252 1958587.7 2377308.834 2909404.213 2171707.756 2254970.37 359366.5616 354134.4149 0 1854163.087 190.8782_45.5 - - - - - 190.8782 45.5 4 190.9707_50.9 0 0 23863363.57 25666243.64 2540339.795 1078787.477 0 954981.4414 2370239.004 2867213.937 3948413.401 2828909.157 3163179.882 3191437.202 1155277.462 3270511.543 1453162.747 562810.95 2957004.018 993059.5172 2650601.481 2192490.032 451269.8393 596717.6331 6354909.756 6811922.166 358037.9642 2586904.515 1812551.612 1721150.314 706838.8277 701050.4018 2610977.281 720104.8459 2398635.695 1785766.548 1595591.14 582851.9995 0 454579.406 0 2011422.309 2985864.934 2439934.369 3475400.432 2686402.916 19926022.74 27958160.92 0 1619559.648 27353818.5 28762685.38 1828475.493 1120136.04 1863841.7 1381129.512 1143530.506 1147835.34 1418707.502 1859100.497 946408.3023 1273027.145 3640528.801 888244.3385 1638735.033 1003827.901 1170079.01 1128794.925 1054290.962 1382792.789 1402060.522 1382507.119 1272087.936 1127859.268 1161307.987 3001910.501 1349840.313 696955.7825 1353495.667 1224146.176 1336688.854 1579351.265 4468202.056 2327171.227 2077712.872 1485973.824 1465519.268 791278.5213 1026357.24 1611930.797 1048057.478 2109053.319 3702983.898 5605864.932 17039925.98 19056607.55 885813.3558 0 27336182.76 25852233.63 556696.3235 106563.2827 9124074.472 365192.597 1336516.758 784769.6562 617326.3538 1063129.242 1981270.287 899166.1261 3504311.264 660346.0893 4764265.708 3110093.609 785888.5696 511604.6724 1022409.88 1553326.56 2014956.856 1963257.064 366822.7409 294924.5711 1399499.831 1123742.155 2248262.318 4584878.77 215716.7594 881779.0214 5775423.055 2876574.831 3566539.836 627336.9913 912766.8989 1205747.744 1493456.298 1107456.517 935327.5379 461748.9981 4262522.416 0 4785162.626 4138069.88 16527200 17691106.31 2068242.35 1952177.929 26091381.52 27459031.12 0 0 2976908.844 0 583405.5996 384716.6516 542669.8598 938401.7069 427928.0807 2720534.969 1098273.541 1258784.035 3823314.491 3729475.151 7465520.68 3417480.086 1368175.715 2474479.775 1744420.936 12253.76943 111925.0714 3455365.232 3456187.816 812396.4899 0 2832453.501 3760323.13 4325131.806 2841748.032 211732.0005 0 2932822.345 0 2631178.157 1652925.407 2855624.33 2069508.53 3419141.572 3195869.51 16465622.98 20878070.87 0 0 190.9707_50.9 C11145 Methanesulfonic acid;Methanesulfonate 2M-H Unique NA 190.9707 50.9 4 190.9812_34.8 817428.8237 1529691.945 1733777.775 1634857.155 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 1201243.635 1870391.401 2501237.084 1629345.605 2211130.59 2106760.419 0 26353.64822 0 0 0 40232.98191 0 27469.06589 29929.04503 0 0 0 0 0 0 0 0 401930.0101 26083.88421 49574.97342 26328.0968 29001.16822 42368.98218 0 0 0 25512.90829 0 0 0 0 0 0 25885.36935 27130.5096 35247.99854 50690.88247 0 68391.46348 0 0 26791.46194 1590026.559 2380694.878 1393170.572 2057276.144 2085417.362 2043083.715 44333.45322 40609.33737 47795.65646 35588.05049 0 0 0 0 0 50571.258 64148.70681 0 0 0 1076336.552 90521.64723 45575.80532 0 58618.29711 79744.37396 0 38529.78906 0 48491.91973 35630.89746 0 66542.46624 0 0 35679.41535 0 624058.0043 0 0 36366.85719 133488.3372 143948.0388 43952.66127 41610.57025 56473.42818 57055.64289 109156.2988 1623166.182 1730759.755 2181663.84 1759888 2043971.774 1975714.665 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95677.77752 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1595717.074 1607756.044 2086129.257 1574897.166 190.9812_34.8 - - - - - 190.9812 34.8 4 190.9929_124.2 89722.52775 0 154270.6177 0 774199.9962 431993.3742 235990.3133 855225.5139 697123.2102 1795124.777 1531206.909 442142.0758 542248.1113 966502.9265 965396.9743 1419985.425 1402186.017 847692.5014 1055882.854 1305526.901 1981152.45 1400846.521 427426.3663 389687.8604 1290372.99 1167604 247784.4222 627859.3819 420715.6734 394420.1927 298345.8584 343584.4963 610235.4391 745053.7463 1037247.913 387001.4936 485558.4586 336889.1681 279304.9816 522429.1653 315256.1102 1413752.574 2413169.519 928643.9612 3111309.292 3311855.853 543972.9543 475133.8067 0 135741.4205 570418.4665 625627.611 262700.2644 320686.0724 349603.1535 339496.5879 588120.4216 295492.6889 653300.5956 333979.3465 270261.5014 430540.7375 1196621.933 725858.5711 675311.5665 358661.5163 238314.083 1373812.891 433769.5459 395031.1478 640006.0328 834832.5739 0 697990.9816 490908.6294 1427024.006 620960.9604 609960.4152 1116230.789 940843.6854 717256.8639 290253.1782 926851.8958 1230265.378 1388880.377 1624181.725 1678701.59 706482.7134 660793.9572 1313161.469 737753.955 1674811.64 3306785.281 3240946.114 417390.5173 458201.6935 127444.2936 57028.17989 336912.5437 336621.8835 0 601509.5013 3034598.674 537129.0634 1178407.021 760900.999 724465.5597 846099.9367 1069722.51 1008508.688 1002214.813 727515.0728 2295239.659 1155226.302 0 272182.0876 144830.6398 1614872.092 504242.1954 0 105406.6583 0 975368.9034 0 755856.8663 1601999.488 408353.6706 1302334.582 2425286.73 1665519.559 0 0 1455558.501 737139.7659 1137286.339 911569.3021 529182.1993 929209.2498 0 1001437.03 0 0 237826.7563 402965.4878 0 328804.3528 568865.6394 704919.9627 351924.0392 447574.6186 0 467684.0803 0 740399.124 428671.8581 1010596.314 0 0 502260.7545 1506779.851 0 1493568.083 0 485377.9636 0 0 0 430690.8122 441051.0627 0 0 0 900591.3876 0 0 2295044.258 0 0 1761840.47 0 835984.8567 0 0 0 0 0 0 711496.6146 637429.1288 462493.7275 383044.5402 190.9929_124.2 - - - - - 190.9929 124.2 4 191.0021_129.8 135885.2666 0 199234.2677 348025.5809 469427.7098 242333.4397 291747.5585 312376.2553 215920.5026 395988.4689 275961.4079 415611.7186 389893.7372 301611.2564 289998.4895 305617.2279 292844.255 347649.3899 411186.4865 242609.3779 261827.7236 119379.8272 178387.3023 203020.5105 424275.0608 318514.3 413184.4839 189412.6662 245189.1817 242490.1453 244161.5915 163148.6482 269667.8742 228552.8298 296750.4604 380989.74 234271.8571 212606.5668 97893.38578 147657.1724 236042.5826 154058.0155 169207.3668 238153.2427 400037.2667 131852.042 307925.7167 196166.097 49846.91329 246597.9164 403114.9566 355372.9309 301708.6141 197034.7346 385448.9401 254777.2645 186491.7422 383514.7019 419668.1081 266308.579 352556.9583 266652.4096 183528.6864 0 281725.5613 325556.7049 293260.5051 365274.6793 174056.7263 515773.9198 234474.8313 0 79827.65658 258655.1007 303112.398 349944.2277 142523.8304 238422.9618 352931.1606 132440.0428 0 240732.9304 354810.5769 180422.7499 0 162068.3081 0 202042.2454 145029.2094 213074.6234 146668.3263 0 86696.05496 180744.4226 306541.7263 277131.2203 317832.3593 149222.9223 156388.3803 189292.5367 231690.9413 334996.0662 171339.7843 419743.6373 433071.0538 292692.8699 232196.8306 277488.0855 190185.3594 240020.4677 262432.9764 346458.3154 201559.59 0 366210.439 425228.0265 0 291134.8963 392438.0329 358290.5043 190909.5524 333119.7877 332599.9548 228266.9291 297870.0653 282622.3609 274561.9015 0 0 209558.3928 349970.1284 232577.6638 280477.2334 276187.414 202899.2598 211886.3116 0 102761.4988 198553.2305 381950.9605 392933.4646 223694.7529 168249.9814 224737.6866 421263.9197 0 127114.9928 187473.5401 307794.0597 426490.9078 406272.8345 207329.1122 367065.9826 209183.1665 245615.312 208617.5414 259054.8977 281038.8731 242395.2281 322435.4612 373512.5255 262409.9578 319074.026 228215.6915 425020.2387 306319.8733 301478.3162 232392.0401 199001.4757 0 297736.7932 145897.1303 256194.0175 141485.7824 250430.9291 336311.4113 202324.4405 118334.2847 0 258683.6032 0 109524.1193 141801.02 263617.7091 0 298307.4744 246597.0771 193910.6303 195137.2871 0 841804.5725 191.0021_129.8 C14715;C19350 4-Chloro-35-dimethylphenol;Chloroxylenol;Bis(2-chloro-1-methylethyl)ether;DCIP M+Cl;M+Na-2H Multiple NA;NA 191.0021 129.8 4;4 191.0064_219.4 0 0 0 0 0 0 132253.2978 368928.3775 321057.7225 265165.3358 362790.3039 432156.9943 334890.7296 359224.6424 356711.5496 325704.7604 233656.1139 480212.1122 280152.5133 300405.0121 456855.1863 510147.4372 815377.1683 378150.4339 666897.77 751644.4151 303672.3735 286253.2606 240081.8008 0 166159.1423 474233.4107 731999.6678 410703.2414 333052.2967 194160.3183 328788.4334 506039.6936 392714.1678 395874.0421 392259.4383 487122.2656 308085.5418 313261.3421 729545.1198 768885.4153 0 0 0 0 0 0 0 0 0 0 386208.8327 208407.4335 329449.3451 300306.2596 318759.4735 486283.6098 391875.4923 610395.245 369933.1566 330223.3339 405155.5107 586163.6553 480763.8476 483765.0601 417737.1493 541551.595 787422.0381 754617.3189 598720.2967 367016.194 347515.5647 372773.893 297696.9791 417333.1814 416815.6459 278312.3863 361566.4858 248650.2221 429211.1938 294103.5479 406185.0269 613641.4923 305295.8333 165336.2528 206399.3214 345912.0376 623187.9714 613023.3505 0 0 0 0 0 0 0 0 0 0 0 0 464252.1975 274018.4722 354880.9539 0 318732.8693 238612.7457 409159.4397 259779.3082 403233.199 266430.9994 658901.0713 671559.2582 360744.9746 448269.2921 621005.8638 449470.4109 326957.6474 292243.7815 405255.8037 599712.6067 420663.3984 377395.1681 0 307858.7766 399239.3889 406541.6861 355810.6487 590819.1878 452972.7723 351571.5651 502199.2551 294635.1982 628658.0365 384539.6607 210015.8387 630625.1841 0 0 0 0 0 0 0 0 0 0 0 0 0 339940.0861 0 0 313726.7095 427330.5723 335793.3598 509877.3724 565384.348 413012.3712 307086.4487 439557.3026 371926.1821 417771.8013 479276.9182 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.0064_219.4 C13711 Thio-THIP;4567-Tetrahydroisothiazolo54-cpyridin-3-ol M+Cl Unique NA 191.0064 219.4 4 191.0188_27.9 22782714.92 104088685.2 2350693324 2207812249 285867207 261681473.2 56655360.95 50175123.38 121684026.9 145264348.9 238311962.5 151875252.4 186447105.6 312476564.5 84625850.84 290849945.6 58570961.79 17869038.88 155843528.7 20800902.71 147592820.5 87055689.52 17497199.35 16774311.65 299647068.5 125049631.1 20720376.7 134891945.3 25063288.69 16977762.69 17694912.59 15161849.4 144976501.4 16903935.32 135297715.3 115351560 135056938.7 56854126.1 15582698.4 40284686.32 40560574.44 124646156.7 106844880.8 82764017.14 175422759.6 302812281.5 1820119007 2109292588 157053765.3 92411598.34 2326454188 2297821552 97806087.98 74075825.38 89182946.93 72310814.73 100328910.1 36498924.78 67177088.59 115051787.9 13220606.14 44142545.05 415119646.6 85551082.58 83956469.96 23555973.62 10979875.63 0 110575879.5 0 36329890.29 93509705.8 12947209.8 11225473.11 50607380.01 294074241.9 73458577.59 85301913.29 56383608.8 120501175.5 119234148.7 16484449.11 427890850.6 108677649.3 121777003.6 80206039.57 65037234.99 41199342.55 54402894.51 241714438.8 63960313.13 116842338.3 400957801.7 290716704.6 1464617747 1718364911 76106028.53 0 2134795585 2453184671 13436064.69 0 650101134.4 37148036.16 197928018.1 258723983.1 79681634.08 23866163.19 236524824.9 180800343.1 212622899.9 0 245672024.6 250797257.2 21424245.06 0 39333739.62 159396300.2 0 106187052.2 0 0 38960904.29 131660397.8 117306770.9 395328958 0 81394923.49 355609385 157852248 232751985.7 47398655.58 237020392.8 10304881.76 140869493.8 88214146.53 0 37840337.07 462131285.6 43428946.56 415693351 322362773.5 1549216695 1479559946 0 0 2164878921 2370972050 0 0 478072634.7 0 0 0 90782789.63 141345165.6 105710181.5 0 56000308.22 127239653 260847682.9 224342150.4 521803756.9 222400985.2 80427832.33 187984948.5 0 0 0 289026570.6 270603111.3 91591681.71 0 210570031.8 245490659.7 315859605.5 203905257.6 63328266.79 117629374.4 251979504.9 65051941.71 286462608.1 96281882.02 196898909.7 138015257.7 238500696.5 231883157.9 1569472558 1776330601 0 0 191.0188_27.9 C00311;C00311;C00311;C00311;C00311;C00311;C00311;C00311;C00311 (4R5S)-456-Trihydroxy-23-dioxohexanoate;23-Diketo-L-gulonate;2-Dehydro-3-deoxy-D-glucarate;(1S2S)-1-Hydroxypropane-123-tricarboxylate;D-erythro-Isocitric acid;5-Dehydro-4-deoxy-D-glucarate;(2R3S)-23-Dihydroxy-5-oxohexanedioate;Carboxymethyloxysuccinate;(Carboxymethoxy) succinic acid;Citrate;Citric acid;2-Hydroxy-123-propanetricarboxylic acid;2-Hydroxytricarballylic acid;Isocitrate;Isocitric acid;1-Hydroxytricarballylic acid;1-Hydroxypropane-123-tricarboxylic acid;25-Didehydro-D-gluconate;25-Diketogluconic acid;(1R2S)-1-Hydroxypropane-123-tricarboxylate;D-threo-Isocitric acid M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=ODBLHEXUDAPZAU-UHFFFAOYSA-N;InChIKey=ODBLHEXUDAPZAU-UHFFFAOYSA-N;InChIKey=ODBLHEXUDAPZAU-UHFFFAOYSA-N;InChIKey=ODBLHEXUDAPZAU-UHFFFAOYSA-N;InChIKey=ODBLHEXUDAPZAU-UHFFFAOYSA-N;InChIKey=ODBLHEXUDAPZAU-UHFFFAOYSA-N;InChIKey=ODBLHEXUDAPZAU-UHFFFAOYSA-N;InChIKey=ODBLHEXUDAPZAU-UHFFFAOYSA-N;InChIKey=ODBLHEXUDAPZAU-UHFFFAOYSA-N 191.0188 27.9 1;1;1;1;1;1;1;1;1 191.035_77.8 202602.3558 72027.27107 6572793.018 5798903.574 940990.0315 465466.0737 121684.8202 208174.0022 403287.4282 404576.5326 559407.9243 105630.2944 159756.556 473961.8642 284481.5803 321478.5603 237212.8797 201246.6163 309304.5509 248678.7145 533375.6872 475165.371 275683.0966 258271.3249 0 1299891.591 194072.3617 448169.1411 329002.1172 298830.7985 192048.3223 210490.9877 449575.2114 275030.7466 475158.8139 292166.9399 308849.625 219487.2499 117621.4119 141577.0636 149006.1618 353376.719 353665.589 430904.2855 581767.4364 535501.4513 4194819.85 5151645.343 55201.21431 672058.9901 3374605.881 5813441.805 792225.9453 1187042.78 0 468290.1315 0 756571.3608 427035.4127 0 671806.6633 0 1186999.538 225982.2748 0 369857.4949 632264.0602 353571.7245 632962.592 0 104025.7477 353490.9419 1072084.401 1068277.165 202627.0774 1053735.349 530443.7818 578516.0761 0 0 0 429021.7141 948205.7238 146790.1505 805513.2559 0 391433.0993 238997.7758 850000.7039 1081347.789 507599.4155 818381.4474 2142459.434 2452687.392 300312.2375 377878.731 693391.7716 268686.9624 0 4409804.938 820943.8096 888814.8618 1359040.821 0 244960.2553 317912.4695 326990.615 0 238919.6059 458380.1549 526297.7021 557440.8874 1184112.956 719925.0043 519635.1823 0 0 399493.2016 368798.0588 0 914824.5783 887103.0011 269613.6919 773298.0753 0 1168241.259 0 764243.1772 1398602.768 323453.8261 1050632.198 492729.3807 785547.39 642007.8655 1244176.021 585946.5392 425935.6384 655728.1125 1449756.761 1268120.937 1945085.784 1888184.378 90135.65859 0 583732.7439 0 5608729.367 1076208.976 509218.2423 417603.2265 1960635.379 0 181671.6235 0 644751.4916 792984.0202 435386.0253 506945.3497 0 259932.8164 1420910.608 1047250.565 1723174.449 1267886.326 0 934892.3807 311619.6393 559559.9574 562937.6497 888129.5581 342842.1956 514667.6271 280584.9041 662134.4631 1012657.52 730446.2835 813659.7785 0 1011256.323 772526.4431 701207.9413 792952.1163 438992.1904 941439.8757 578422.3416 1252964.583 1032848.546 3634310.742 3319582.27 0 642187.8623 191.035_77.8 C01752;C01938;C03830;C04033;C06203;C06204;C10290;C16913;C18077;C18079;C20462 Scopoletin;Naphthazarin;58-Dihydroxy-14-naphthoquinone;34-Dehydro-6-hydroxymellein;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;Anemonin;Pulsatilla camphor;Methylenedioxycinnamic acid;MDCA;Isoscopoletin;57-Dihydroxy-2-methyl-4H-chromen-4-one M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=RODXRVNMMDRFIK-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 191.035 77.8 3;3;3;3;3;3;3;3;3;3;3 191.0437_20.9 0 0 0 0 443651.0953 368410.1931 0 0 486770.6175 0 242295.4433 918710.2496 287655.4581 44937.15617 0 0 165517.4536 505316.8905 0 0 103905.7845 0 0 203654.0943 347375.0568 0 0 321586.6649 0 293648.6935 0 121416.1636 256187.3403 0 0 431817.396 168710.6592 0 0 55730.50968 0 0 1042701.897 0 864822.9139 2303468.403 0 0 0 0 0 0 177479.6215 200270.6202 142331.0124 0 56281.85623 87171.69163 0 253974.545 0 951816.8365 465795.9837 0 0 3276632.119 345030.0993 0 247059.3187 219401.15 0 209447.5344 1232070.11 75168.48019 369832.5515 224520.0937 161576.3114 80241.75569 110446.0549 187588.3722 115193.3244 1033382.812 149342.3643 277662.8299 0 412627.2492 124969.2275 115805.4836 0 179546.3215 115190.7588 168338.2841 304077.8656 208958.6965 0 0 0 0 0 0 176913.7366 157996.9998 165829.232 151616.2153 171705.2543 0 318856.3455 134080.9687 0 1458993.879 265858.378 0 210014.1928 229177.6292 201766.5963 169353.1204 159516.6253 234346.2727 0 0 136793.158 262942.6136 0 0 221419.051 676155.6317 125280.2833 0 0 327045.6213 190299.8579 186184.0001 414145.0813 130683.9896 170285.0205 220254.5523 0 131957.4631 0 0 217871.889 243013.8883 0 0 0 0 0 0 65366.58951 75491.78624 119453.3474 60839.33332 45614.88375 103792.3127 135295.5534 434531.0474 76131.02168 0 122076.2828 194887.7985 740217.7297 396211.3187 207226.1164 2118674.865 1065047.389 229254.291 415569.8643 88201.62959 74184.52097 0 154039.2999 0 634670.1066 161153.5374 139438.6769 359274.499 193864.586 1576897.539 0 730675.4248 0 115274.7368 904923.8145 170427.821 252165.9086 170613.039 184634.8169 0 0 0 0 191.0437_20.9 C19482 N-Nitrosoguvacoline M+Na-2H Unique NA 191.0437 20.9 4 191.0552_18.6 7047277.226 9964771.585 8299861.545 6491068.333 2680688.948 2561950.419 0 0 0 0 0 0 576766.3299 0 0 0 0 0 0 0 0 0 0 0 2386840.68 1984560.11 32023.87773 0 0 0 0 0 32121.39806 50289.71479 0 0 0 0 0 0 0 0 0 0 2362871.296 2245352.329 7414525.706 6630394.241 11754729.44 10588421.56 8558371.552 7751239.196 646051.4918 717606.0401 448171.4394 279416.5912 223014.7288 227139.1707 205257.5078 261639.9452 244619.6847 228155.2169 259936.0956 697486.8982 346402.6978 273177.2034 259249.085 251094.5511 238262.1611 218858.5726 260065.3313 275908.1992 992331.7718 543602.8753 216610.8231 204978.8185 205011.3257 270129.4612 220942.5971 261517.0524 214446.72 215056.0306 228379.9919 234860.4083 219007.6297 656357.443 252006.7331 216141.4518 249464.4372 238487.3325 279051.4806 308798.6811 1562497.02 1314450.529 7277347.001 8348666.038 10970885.45 14119378 6318605.946 6881227.258 540761.1191 1306377.08 259927.3289 228349.3868 300860.1485 193721.778 227259.7419 229389.8219 239031.9238 8260570.718 297624.6899 236417.7803 231547.687 257417.296 257962.6205 236659.4773 209531.5043 251397.6357 241503.4593 221473.0748 476839.9727 484622.8157 258902.6275 238497.981 332672.7576 228662.3877 239587.9607 231211.9224 283040.8561 269772.2955 260400.3453 260669.4926 298504.7748 270938.6005 249940.7587 264527.9402 309297.4479 236301.6185 250585.1723 243530.0983 1261718.043 1274378.009 5197577.618 6131436.088 9478977.813 9783605.317 6593224.669 6365938.037 634076.74 437157.7538 177974.6114 135536.982 170055.331 163992.9156 129742.3074 140880.2501 375639.4469 209637.2997 96599.10663 155981.9827 247855.3061 179813.7955 194176.5347 133297.991 150999.1903 154545.8531 145577.9816 335991.4451 362575.3585 105121.7058 139781.5027 139154.7296 143363.1666 267169.4449 184026.5626 160432.9019 158410.052 155861.4633 148381.3209 126564.4196 158725.0624 142223.6447 129913.3439 303385.1692 146099.3904 1542636.548 1329814.411 5645352.798 6565016.63 10287944.08 11623013.81 191.0552_18.6 C00296;C00296;C00296 Valiolone;2D-5-O-Methyl-23546-pentahydroxycyclohexanone;5D-5-O-Methyl-23546-pentahydroxycyclohexanone;D-5-O-Methyl-23546-pentahydroxycyclohexanone;Quinate;Quinic acid;Kinic acid;Chinic acid;L-Quinic acid;L-Quinate;(-)-Quinic acid M-H;M-H;M-H Multiple NA;NA;NA 191.0552 18.6 1;1;1 191.0553_138.5 1548537.699 1099198.842 671743.9728 776452.1424 538231.8326 386498.7971 528398.8924 525695.4376 555325.1971 583093.2944 485963.0036 609984.682 785701.9674 608434.6547 576852.7396 281289.2764 299747.8988 531658.6926 260076.5696 649537.8751 487269.1933 269055.7872 383334.4369 378134.993 813205.8587 494063.1838 303636.2064 462292.4254 430421.5715 517886.8151 315155.3504 568595.7236 309938.7389 319711.4471 560898.2538 546098.6502 677657.1799 449719.3676 579575.6898 646224.8263 611809.9723 355851.7868 462504.5467 368044.5394 851691.4621 546443.4564 766353.2505 744820.4705 898808.8582 779199.2623 518890.4857 714873.5268 476212.1946 524054.4115 215628.2294 780796.6683 654792.4434 643373.5203 440892.1541 496518.9923 513253.3354 587531.4665 733780.642 1517969.878 458000.7038 872065.2772 784344.1342 522372.0437 660373.369 546057.0085 337632.3797 274950.9041 851009.4416 549333.6587 425341.9655 678652.3294 524350.5282 514700.4966 507993.2029 357052.7014 622307.6893 384273.5747 439412.5075 519715.1146 288397.3521 335502.0885 347055.9508 606967.0938 505632.3905 435813.8147 506232.4329 443508.4765 703627.6509 679410.4257 576021.0222 681975.2088 548786.7174 796172.4978 754882.6369 554914.9023 631776.6631 255856.0351 353517.6775 759845.5357 321513.0003 406187.7222 692084.6521 748617.7019 629217.9239 1268427.836 708011.1872 799048.5711 514283.4914 532862.0336 532479.672 706246.155 400095.7603 560495.7481 499013.9198 605043.3008 797636.5455 234414.7965 585158.2632 331946.3839 460477.1375 291445.7711 614160.1562 748435.6249 550180.1572 373912.9023 281650.0286 713567.5083 577425.193 722722.2654 544300.1849 489692.6923 199968.0581 310090.8272 676828.086 557935.151 497587.4023 333648.2464 576797.5847 595717.2427 872733.2741 1111444.862 674099.7066 434616.4321 582717.7653 728164.0863 769959.205 993685.3459 662059.5901 399362.7446 533010.2782 523867.2889 255147.0443 377276.4238 505475.1885 680702.8456 514600.0977 361082.2253 502644.8787 740609.0382 365542.8816 592864.1959 740172.5628 175806.7917 632299.0853 621687.2907 381154.9818 498529.5116 427479.1463 112489.7634 839434.4465 198193.9877 611885.9528 659533.8894 444385.1474 458206.9323 535035.6338 700825.9117 739811.1589 753948.9511 562955.9066 455935.5311 478561.5014 660792.4163 534885.8841 821701.4809 927495.1661 191.0553_138.5 C00296 Quinate;Quinic acid;Kinic acid;Chinic acid;L-Quinic acid;L-Quinate;(-)-Quinic acid M-H Unique NA 191.0553 138.5 1 191.0671_52.4 0 531736.1724 24500813.9 24689969.28 5312848.028 5037625.96 0 698156.8718 2252844.495 2739006.887 3776290.811 1556860.256 2946594.022 3040388.474 1079659.31 3081279.513 0 427664.1565 2897797.32 964717.6195 2493111.08 2326550.139 287608.4532 485575.6752 6194304.106 4494904.907 412673.8284 1895266.557 1154491.368 1629599.47 509147.9414 526099.9279 2465695.286 421709.5687 2276013.54 1378568.036 1235861.27 705339.2391 0 367520.5705 0 1917083.049 2862111.316 1807744.731 3778608.163 4744801.785 19741766.97 25388764.27 1483257.606 886365.0242 27030041.46 24145330.43 1467999.436 1626233.95 2432351.38 1105401.498 923548.5559 984654.9427 1295103.78 1289462.051 0 1190281.116 3408384.918 1350693.729 1967034.842 759176.8436 1069120.374 837268.473 1021587.374 940776.0973 1047691.435 1382501.129 1121205.276 1191670.709 1268408.469 2859276.518 1143381.302 822373.8332 1044374.325 1122396.578 918666.8584 894842.8902 3448064.954 1971633.34 1750134.531 2980239.485 2842228.629 1078823.195 839268.4727 2745920.072 966821.1369 2357438.627 3846336.199 4995333.733 18461341.46 20820464.14 1683420.586 0 26259269.78 26280477.76 798128.2697 311904.2852 8295826.324 1567489.542 1131940.869 673745.9697 1478785.213 939612.8563 1928846.699 1922321.558 3529669.944 605210.2581 4505290.993 2358133.589 1079670.708 0 902999.0692 2096441.437 1087239.692 1116751.763 534869.3939 689019.4526 604604.2791 812136.7395 2885213.852 3232577.881 0 1434656.136 4677556.499 3025449.406 3526445.727 666626.3559 2190396.944 1646905.389 2631646.805 524261.5656 1431662.038 389130.17 4918130.795 414833.1394 4965810.09 4494821.236 16304801.89 16320080.48 0 1478510.421 23485536.88 26876343.79 238663.4741 0 4962672.021 0 0 0 441778.3861 960048.8154 953492.9841 2818996.269 1265001.967 932742.6727 3814336.007 3336200.273 6421898.961 2613754.045 1209905.427 1621816.941 1840905.849 0 0 3045849.209 3531845.117 1209142.492 563255.9859 2454418.148 3796432.301 3445705.296 2922772.194 904310.7364 1621145.94 3263684.724 0 2477080.669 1881266.058 2596702.327 2908756.042 2942640.39 3012646.938 17094159.18 21385449.85 0 0 191.0671_52.4 C11272 Fluorobenzene 2M-H Unique NA 191.0671 52.4 4 191.1068_185.7 1141735.082 763526.9498 1154161.033 760801.4421 1494836.39 901798.1169 1011515.518 1010172.158 933607.0309 1060134.092 746789.2455 770146.6514 890561.4496 1077637.903 1004013.885 890935.4078 728620.9774 983855.9882 968251.9282 736336.339 575127.7333 984661.1485 797546.711 1000195.927 969440.1415 780461.263 859893.6698 1080711.422 770173.6684 833058.8274 680455.5396 496085.067 646400.7366 723890.5938 927079.0802 699202.3997 848093.6578 817065.027 799715.0264 552902.0993 541205.3404 1045327.703 1006876.618 917183.0984 1124065.692 964719.6552 549135.5006 617957.7136 681074.7908 926466.9896 717186.9347 724006.9681 1061981.83 1067740.784 1077827.67 896342.3987 815014.4881 956523.084 741536.2187 919920.6338 811798.8534 954065.8479 930155.6206 1510219.144 1392727.839 1143903.377 1152446.932 752004.7724 1115635.598 927423.7813 728722.7385 1118808.037 862604.4612 609057.1322 625220.4632 1047082.908 1006456.749 530287.9683 853051.9715 402104.7253 1013361.015 709635.9631 599936.9111 987433.5338 898055.4291 826728.9383 830276.5651 641209.1589 624958.2017 742219.3328 671840.6859 872306.2858 674616.0297 1017672.903 858905.3398 610899.1336 744500.3908 752937.1819 714915.1285 830962.3846 960702.461 518698.1887 950109.8633 754446.1398 755690.5694 1155525.918 849271.3467 1123112.192 1258883.596 603177.7182 986101.6825 1116236.094 1094113.789 1042661.601 1124344.747 812912.6275 832280.9313 683729.0433 995333.5564 1147654.358 925932.5497 887578.8122 916711.3224 805547.6027 545477.3798 760312.0344 850858.926 949454.6848 991337.7868 1026037.676 823781.2192 836490.4529 1077355.757 911860.5448 891823.3449 887539.911 1118322.428 830104.1008 1026056.512 928356.5052 827460.8652 767139.4035 947206.1943 884392.188 956681.3032 1116105.301 981786.3392 717104.4101 602668.9432 701096.4414 1081636.169 665187.1442 1032871.52 942102.862 909658.9205 747877.2211 1166759.215 1126704.931 981057.775 838820.7341 996407.2087 767782.4644 659743.5736 712152.7834 1260119.604 887244.8066 1001641.997 850479.5008 756516.035 1244620.543 795379.1706 1100621.464 867042.4831 891011.1572 879473.3104 860444.9539 966031.7369 1000720.309 927120.1028 1058375.615 830371.9994 717809.9212 1118453.235 869053.3203 914496.1517 790162.2162 782405.0737 953799.9056 368068.2329 385765.6005 980581.9248 191.1068_185.7 C09909;C17853;C17875 Thymyl acetate;Senkyunolide;Sedanonic acid lactone M-H;M-H;M-H Multiple NA;NA;NA 191.1068 185.7 3;3;3 191.9576_141.8 459000.461 462905.6231 186544.7322 227394.1145 605523.5396 841437.0093 880246.5455 871831.0083 666639.4957 638161.0762 755194.898 730165.4595 727162.5483 689411.0356 851957.1635 712992.6523 783730.7614 890599.0573 773192.7292 721181.9307 836503.5713 584351.9307 932305.1163 851554.1767 613872.8405 479636.0241 701778.7745 768976.1681 782456.1507 584317.3471 676002.5649 635115.082 746457.2643 677698.0403 790502.9916 488040.7173 800184.3471 742383.1408 640122.9626 591540.3364 511653.9868 543425.7611 419625.5708 494935.1625 442419.3849 450505.2056 276603.6417 240967.2969 307209.2454 428493.6581 204324.0051 382372.3346 774689.9725 1006275.83 811751.3045 760059.389 749094.3626 890664.3331 763180.2989 745752.6403 716251.3221 776031.0214 641361.4403 868633.3677 346028.6431 497526.7356 674077.1972 732111.4935 755586.1786 642492.9283 771116.1861 646420.4366 718641.2302 898890.6521 598959.8222 598998.4996 587568.2903 648726.3094 512694.9342 600674.2833 654231.8531 733090.7335 487327.8722 510838.4218 713035.477 663093.0079 419951.5914 613575.638 744782.8939 564893.1713 787265.7344 649892.9586 737652.9017 606049.3789 257609.7787 471580.5684 293627.1742 487127.2651 370185.0469 309477.4559 710435.0516 744734.4652 642051.3994 830041.1287 769182.2833 684007.9209 609285.3398 824662.8689 376597.5589 562509.8648 445523.7941 790607.9892 759660.3255 573265.6412 570566.1056 594965.2399 882184.0863 784229.6673 659062.859 818709.6941 953488.0236 584027.3637 597257.4667 685972.7399 721488.1337 638958.3054 637711.4796 568792.6772 343900.2513 330039.8603 689320.7735 677185.8703 650577.3832 510679.4498 559206.427 732846.6974 846183.3409 820310.6853 647404.3882 601801.7841 596679.2072 838524.3748 315823.0741 243092.4411 325295.2332 420591.0657 456607.7017 309540.1049 682456.1861 915129.0051 836910.8358 629130.7105 919152.7574 650751.8331 879794.1688 576997.7173 779751.738 569334.4755 639317.0115 874192.337 885654.8443 698749.3309 857581.6417 552668.0754 577000.3858 873854.4392 896303.4614 992473.5768 751481.7341 283854.869 505568.5251 328134.4904 771464.7362 404473.7078 402123.4335 512461.2399 605010.5452 553437.9353 546734.6835 638796.322 485255.2972 525418.4361 676453.0799 515062.3524 257909.7888 448385.7444 647600.3441 509544.9117 501658.1837 502736.2545 524311.6791 191.9576_141.8 C13058 Calcium L-aspartate M+Na-2H Unique NA 191.9576 141.8 4 192.0221_39.7 0 2489899.787 136313213.9 131092556.2 25667247.65 7718013.051 0 10867082.43 15741423.04 24190393.84 31269820.36 23903548.64 25250506.01 26093059.06 12160154.55 26663612.77 14900150.69 7953976.284 24687069.01 11073976.13 22761793.48 17306558.33 7614839.118 9114980.527 30297533.22 49148095.97 7976657.194 22334808.09 17152465.9 16609070.83 10695673.45 9933965.413 22798966.62 14059708.33 21189760.16 17770189.19 16109464 12001405.83 6883737.14 8007717.659 3880041.994 14498662.72 0 21570885.41 20581363.31 8404262.41 117017010 141384713.3 8340733.12 7903307.501 154874345.5 143803399.4 11644704.79 9694775.547 12651705.29 10331405.07 13050338.01 9672922.447 16782977.7 14753286.88 7101334.918 12751402.17 32136824.12 13228967.43 13632166.34 5503039.144 7184129.372 18254845.37 12806591.54 13264960.42 5579004.88 10327263.57 8541431.051 9508697.249 10962529.38 29744479.7 6460548.182 10394038.24 10681861.06 15477853.31 15693421.21 11645678.47 31894229.71 16104957.65 20466503.95 15680922.3 14317125.55 11104531.78 6538919.705 15703487.52 11308363.27 16882758.23 38806380.6 25172005.63 97487342.65 116099751.6 6751616.002 2341317.655 132861309.3 153094959.9 2955672.643 1371079.593 55612982.67 7576495.134 9406300.813 6038061.155 12734609.49 9592439.913 20409288.86 20091954.12 15613908.82 5777533.704 32509753.24 22924970.3 5619716.657 5047081.886 8757254.287 21917278.74 17314284.33 20920970.33 626057.6522 2478596.646 10607743.33 14860816.74 17118775.71 35939149.35 4633797.152 14826343.16 31002974.99 18780192.13 27520317.08 11752667.49 24930226.06 3743397.021 19859486.05 11650246.58 3784933.647 11287605.61 22843217.11 11615550.01 29037032.1 27170487.17 93295307.37 106819050.9 1318143.057 0 138145875.2 137841036.8 0 0 33118998.76 0 0 0 5161262.641 16026936.27 13587213.83 33522637.52 6035031.212 10170481.3 29748772.47 21649473.2 47123361.39 19874483.03 18378641.53 22785371.93 23749029.64 0 0 31322005.06 27377012.88 12345621.25 2536290.792 19867942.28 25931131.08 20319878.38 28083972.43 9489208.922 28956956.17 24359834.81 10692798.08 22667801.12 10627453.9 23961513.72 18090613.06 31885882.74 23363952.79 98454307.11 98918592.93 0 0 192.0221_39.7 C14266;C14788 p-Chloroacetoacetanilide;4-Chloroacetoacetanilide;1-Nitrosonaphthalene M-H2O-H;M+Cl Multiple NA;NA 192.0221 39.7 4;4 192.0327_24.6 0 0 0 0 723274.7324 859160.5677 38451.44314 47326.72079 163695.6592 510132.0603 111048.0821 361056.0693 2042892.041 65060.49586 87405.01124 78834.4275 52261.29039 35290.57488 34283.46579 201906.9266 64420.78582 77015.39006 271974.4588 98858.85321 604277.4777 1454146.988 48366.21281 40999.97964 47573.12544 29900.58355 42921.75928 63705.71187 893759.6665 86860.38925 43765.48178 102719.1927 481934.1833 100608.7089 574757.0525 267323.6814 157272.0636 52470.89625 96194.91572 182709.1487 0 474733.1031 0 0 0 0 0 0 0 0 267195.5392 28056.49165 470054.5358 50869.47993 33225.83895 590987.9157 0 48153.9648 120834.5591 314893.9117 1204295.343 84578.90234 32332.49472 155784.0187 69548.39488 103556.4611 88624.26957 261561.9634 0 0 424037.5133 486727.2147 40472.38715 32357.99772 101958.6427 474506.4726 97161.12175 357610.6982 311138.3177 73947.84725 790678.2569 186116.696 93113.53686 53755.01506 52883.47774 351343.6131 17449.46114 66353.12765 0 0 0 0 0 0 0 0 7805.711002 0 74116.58458 38320.17186 245224.6006 878907.8527 517406.8183 872492.3746 219984.6668 221128.9178 429060.8625 278815.8345 311443.9011 306430.8936 261513.4719 19445.80469 327981.0922 366181.9171 28129.16031 22284.98272 0 0 394753.5436 32980.4712 104890.915 47139.23714 13351.24485 45777.19066 86691.79618 829147.37 47405.70655 668849.515 54474.98348 37147.87141 189380.2828 115543.0919 597527.6964 842871.7825 831109.1789 45930.63745 0 577684.7995 0 0 0 0 0 0 0 0 411953.7246 30409.03092 32445.48194 56224.54403 74443.59503 460598.9645 232149.8266 674166.0368 365225.2491 180196.0768 309138.3832 75155.78189 312086.4987 426017.4129 0 80658.69345 292068.2934 0 0 28933.93501 58092.06943 56522.05482 247433.5169 49723.50302 79704.16729 79912.09856 548652.3718 311122.1841 479856.0404 485561.6924 142132.1955 52408.21909 51588.95207 1493829.638 47104.34018 0 1052985.971 0 0 0 0 192.0327_24.6 C15666;C19138 (7R)-7-(4-Carboxybutanamido)cephalosporanate;7-Glutarylaminocephalosporanate;Crimidine M-2H;M+Na-2H Multiple NA;NA 192.0327 24.6 4;4 192.0504_20.4 0 0 0 0 737137.6625 25488.59924 0 653787.9699 118162.5465 48503.91503 47561.90413 68356.04059 160117.7048 20492.72218 24004.38102 14867.04935 1874371.761 0 118196.4798 471997.8487 45413.08679 458021.4001 36152.49322 28698.77399 272746.5926 0 619625.8636 57912.42287 0 85280.33365 236766.8808 9387.260593 1543233.614 51599.67374 0 514099.4711 184371.8752 621746.5482 638886.4771 818228.1821 48501.5948 84728.99045 328671.2389 45387.85435 0 0 0 0 0 0 0 0 0 0 398103.424 0 948207.5301 37856.40197 30013.15113 173372.3399 0 52120.17174 125808.3118 369157.9558 2318076.187 0 489404.5493 61298.78868 62651.12652 138304.9008 621329.8105 139095.6289 0 0 207605.4645 0 34964.07304 181359.6576 233996.1097 97123.9767 826432.3242 0 83839.16684 112014.5431 0 296760.631 49416.26752 38341.83185 0 715053.8422 24012.68238 110774.8358 335517.4915 0 0 0 0 0 0 0 0 0 1563263.875 21645.66934 96720.81214 0 0 0 0 336751.6864 83028.39751 0 113586.3104 92558.3004 1231681.057 668378.9217 441721.5057 90937.79284 264386.1657 18857.06182 0 0 389021.3457 31365.09705 77220.85857 382754.5658 7135.263176 404861.8423 156514.9887 131182.9765 68976.62936 636738.3257 144374.1452 0 99608.50315 5606.201843 0 442971.6058 11399.87311 204482.2537 0 0 0 0 0 0 0 0 0 0 98450.20969 0 0 0 73613.06245 579469.0501 92788.87518 0 709728.857 1165444.518 71950.96244 664802.2688 78989.78868 91005.6191 497519.6798 83081.517 41824.93486 0 0 113586.8157 271368.2598 1609503.633 64313.94751 307295.8344 136050.2648 128192.1633 88405.25681 59102.53269 166605.1414 92033.43151 352576.2851 141128.9037 0 501709.7893 0 0 0 0 0 0 0 192.0504_20.4 C20239 6-Carboxy-5678-tetrahydropterin;6-Carboxytetrahydropterin M-H2O-H Unique NA 192.0504 20.4 4 192.0585_21.9 124019.0373 385721.0169 290113.4027 1976947.237 77901.44255 42635.8858 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 402239.3882 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 37762.94621 0 591845.3137 1212492.718 522622.1071 579657.463 300173.7491 600472.9533 900390.5505 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1116322.531 0 37989.21555 64652.94538 436682.6881 488501.8944 164109.6497 447746.7008 0 0 0 0 0 0 0 0 0 479663.0862 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180452.0086 300169.4108 906277.1293 396495.3535 164138.4406 590236.5116 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 698700.36 1893401.855 125141.3506 291287.4015 458304.4566 192.0585_21.9 - - - - - 192.0585 21.9 4 192.102_113.4 746266.8432 607612.0455 445056.4952 353088.3761 291690.9869 570700.0284 505838.895 345407.6522 399086.3551 500395.4164 631214.1612 641325.1055 718922.2767 424985.5068 834335.6007 1683785.574 1168558.604 1104747.761 618603.0826 765961.0557 676610.1213 433598.2053 637242.2593 600718.7231 506157.7784 528140.4853 780246.5884 1646480.331 1765380.809 1222392.32 814036.5221 408132.4567 459949.4248 578963.1573 707608.56 753037.7371 605528.8638 367839.5797 189751.1186 603898.0664 1160354 1882316.421 1442349.094 2028637.391 1433745.253 406677.8676 395700.75 277487.3895 558785.5581 577012.7845 325621.6214 370608.8065 914104.0926 540804.1917 2156135.805 2538542.527 754145.2462 1697794.507 1263558.938 1189057.882 817799.869 532892.7339 669314.9073 461461.7613 460903.0091 454369.7303 367553.6075 314510.6965 452865.4121 444547.6758 436516.7579 312332.9369 502610.1967 508525.5658 244419.7369 533549.573 1531019.189 1541701.126 1582373.248 1063233.299 1225755.383 1121087.433 966739.3894 559557.1216 506119.5727 444644.6178 347354.1812 493870.5338 292636.1586 477964.0342 482039.0323 616719.6851 499656.138 1272289.06 711240.7869 574525.1159 340357.1839 676515.4507 336385.2664 484681.3511 289377.7492 320515.8588 352164.9625 152699.4694 382129.2643 346149.362 416200.9074 211666.221 910197.5055 1907354.749 1639000.674 1754146.877 1089334.962 1586649.243 1486047.149 861922.8543 708750.4725 571753.7661 517524.308 379436.2759 674371.5756 579936.9018 142911.3849 383230.777 401135.6172 231442.187 902739.2914 1651671.028 1389058.819 1595974.639 1596399.537 592883.2915 321853.3161 532191.6471 567857.7233 662375.5365 356688.6572 552879.5158 616796.174 440845.941 878412.0271 1134702.04 1167648.51 1044965.554 913316.7057 641353.5493 524095.2308 473423.527 502391.4916 673638.2187 258223.3133 251229.0745 466516.3191 325812.6896 355074.4631 1091055.789 1361657.87 2016273.837 1473995.128 707227.3995 798328.4718 533905.2701 321637.4276 310940.8797 297095.9713 571561.7183 505570.3445 581013.4696 1140523.353 1243219.234 2020721.309 1482407.908 1352829.629 652693.618 395024.526 364165.703 488736.8443 598616.2726 453431.5022 546925.6079 503284.6705 222575.5648 1551901.801 1411302.355 1446429.188 1654579.26 486174.5135 486788.177 520018.7521 501246.1135 405634.996 192.102_113.4 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 192.102 113.4 3;3;3;3;3;3 192.1021_234 1099307.779 1027715.009 1009653.026 364268.5029 372613.2643 452023.3509 315944.5052 480283.9757 459217.2616 450051.1871 858792.1563 608276.2592 667590.7556 2317682.073 2327543.813 1700644.241 1382079.256 526988.8199 466952.6543 837984.562 317788.2598 413972.555 711883.2085 446037.592 388825.2797 335992.2296 637769.1988 1477805.604 1085352.591 1812400.346 718576.369 383778.4272 238403.717 340630.9569 365222.3674 488919.6141 660704.9811 312290.1339 359130.9815 356858.0454 655268.9888 1134284.807 2423341.96 932372.2781 731396.3546 522864.9954 452441.0262 552259.4418 115202.2728 1382933.102 1203674.75 1052778.673 331998.9808 530367.3975 938259.7765 1401297.789 1374936.267 992747.7494 925196.4863 523269.7764 1134101.578 812939.731 965038.2874 343165.987 413745.0455 421976.3818 331622.9858 819786.9827 364942.8393 439944.3566 638736.8145 292320.7132 643392.8927 197053.817 709410.6431 298642.1009 1335620.33 462333.9087 2074543.431 767938.468 940465.4961 648360.1696 522280.6407 539280.1971 335733.8053 328866.718 373502.5651 383376.2897 562978.4585 744518.7867 297181.3186 497535.9408 281274.9246 2069038.83 1929141.817 995340.9245 1081063.808 1206652.556 726261.2976 2125614.01 461506.5541 449497.3124 289581.9606 727200.8795 240106.1605 401731.7852 515745.9309 451641.619 504016.6747 1289455.852 2191435.567 628207.8999 949186.4316 2364753.566 636798.6199 509670.3579 838686.8348 213805.9638 268893.1682 765844.2766 1046808.944 678233.776 739795.5046 389666.9961 654812.1451 668085.4821 477931.0211 558556.052 549618.5548 876615.0882 944347.0677 494872.7304 1067033.568 625655.8714 891616.9139 739871.5167 510116.5356 360237.7084 466873.2803 989695.9489 520940.8427 643893.8349 0 1757510.207 1260449.804 1601949.943 976033.2723 1796063.068 594801.712 373863.3227 556832.3673 379548.8964 367573.7799 387278.0792 975759.8643 594199.6738 1672320.841 1206325.073 1484192.958 1163869.211 908297.5956 325035.6638 235288.325 745671.9608 515060.9907 962141.9827 762010.7927 356558.2947 1805483.673 638292.1222 458045.5727 848828.2634 738851.0487 299187.4076 886980.2663 689202.3934 228913.8249 316025.1706 475911.7051 666261.6075 694637.7292 786076.1043 572120.8182 610924.2891 835667.6065 1242413 1309541.232 0 796487.6204 293554.1599 0 192.1021_234 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 192.1021 234 3;3;3;3;3;3 192.8752_47.8 2905704.023 752937.528 670707.7326 632174.7795 2799038.79 3728019.364 2301722.199 1244526.339 1593188.708 1965057.305 2623201.642 2505239.754 2524169.827 2577373.606 2611692.712 3181132.047 2491293.896 1215542.825 2192112.9 1760370.673 1269110.054 2317909.372 1478980.86 3188656.308 3479895.497 2908612.106 655306.8676 2336132.349 2794575.72 3472541.248 2862789.866 2688709.353 2897963.14 1210523.109 2440402.191 2389915.957 1505952.237 1803554.338 1192961.829 1944106.4 1329850.411 1817877.169 2468859.004 1962463.406 2507374.57 2537261.758 483964.1844 521892.4339 407147.2594 331171.6363 437595.2073 455982.6587 1006037.669 2117249.991 2415845.319 1117007.087 2113819.163 2750727.729 2097899.049 1997500.512 2784975.255 2885456.346 3086001.468 3038984.471 2936054.984 2718910.373 2230592.041 1835731.61 1800421.242 2482714.302 2163672.668 2436065.047 2087610.496 1823999.965 3095373.347 1170293.564 1388552.123 1806646.05 1545331.315 1535787.537 3202638.9 872307.2082 1440276.144 3418738.538 3106244.783 2927993.611 2023917.888 2420956.538 2032650.06 3369420.385 2866017.489 2709305.484 1720169.528 3036150.465 442438.7502 462096.6801 396648.632 92854.92631 317075.645 242830.7224 1838420.031 2014754.956 2558628.604 2007990.133 1606207.644 507787.546 2626667.05 2387723.733 2232087.766 2079069.606 2372351.365 1951042.357 3295277.18 2395672.589 2060294.089 2507118.908 2552885.483 2990631.82 2669278.432 3260137.027 1589699.407 1544676.253 1767202.756 2856040.433 1973674.121 2469509.009 2699763.17 2671881.968 3666235.999 2108752.947 3313938.084 2472431.409 2553760.91 2425927.656 3299090.615 0 2725061.797 2649391.128 1547685.616 3042137.502 2577327.414 2406067.779 42524.80516 126352.372 0 616431.4427 748105.0023 833284.6191 1863181.469 1697119.046 1565619.304 2290271.749 2034247.815 2518631.581 2351189.188 2870287.883 2362163.817 2952398.41 2133974.42 1280644.764 3206220.228 3589143.863 3638127.503 3124142.688 7776420.195 2534729.818 2031747.968 2003914.278 2021789.179 1610307.402 1057911.808 1889856.796 1050106.923 1791777.444 2130171.573 1761850.75 1943830.826 1476891.435 2016640.408 1672898.314 2198939.573 1439759.126 2435716.67 2207737.039 2578258.708 2100829.77 2197694.936 584261.1884 587484.2192 330152.6347 1837699.606 192.8752_47.8 - - - - - 192.8752 47.8 4 192.9104_181.1 28132235.84 36702619.53 32966243.64 31460104.44 41614963.92 42414726.3 63147171.35 9580291.236 34566247.46 18115769.95 5137202.089 31116252.37 39955102.71 17510845.37 18726585.27 16249472.68 28816393.04 30680741.97 6917687.416 40088242.61 36364795.71 21652445.38 31078782.82 15320411.12 20600582.07 28194446.59 25246554.2 14356798.77 35021866.37 0 26361197.06 36136580.21 16296827.25 14630287.76 24673448.99 5923113.849 25152718.91 34185404.56 36802627.4 23903299.68 6679446.32 15447636.73 21806792.5 24369612.28 13508422.05 30636094.95 25109595.07 25051863.8 23583857.14 26304353.34 23231091.02 23483385.44 23292797.73 35580921.77 37743118.66 45517764.38 32106082.85 29415183.24 27442179.02 28505176.53 45865168.8 29126848.28 26840528.17 29456680.78 13840204.83 41576366.71 38907765.07 38565062.82 1841177.732 26012459.86 15970487.93 24859330.12 16136889.77 28256195.74 35297389.94 23876464.3 36756982.19 3454782.997 13377587.64 15073862.25 24582053.41 24799617.38 24580685.67 23919426.1 37979605.92 24288060.22 28734086.96 25916919.41 15816199.32 25296909.75 39415341.11 14366572.5 23899370.08 1896581.229 16964633.03 24415887.26 25961307.62 19206999.5 18004810.18 18333844.32 28203525.62 28111504.84 27598676.72 35006814.99 34227204.38 36931051.42 34681170.01 33603290.39 32012215.83 28215087.49 23174398.67 0 30571361.01 21253419.7 33667696.04 22217414.52 38829275.94 34694983.02 35808289.44 0 45518350.84 44096932.5 39853928.29 36967283.26 34721044.21 37344058.32 41624584.23 38950760.76 36757923.28 39342050.57 0 40871615.22 0 25898034.47 38392315.21 40880067.44 41489949.05 42821142.72 39062942.74 42565879.13 0 37782300.85 25856200.91 26160525.1 25973411.05 26542524.46 24831080.6 24519794.56 31768066.99 21696666.06 33622689.3 39496311.72 40997251.17 42622730.91 28204167.3 28944677.61 23416145.46 30995313.17 597480.9002 42147285.8 15375215.3 44124764.71 32709494.29 26472280.12 10938074.53 15088451.99 26702113.1 46594380.19 31279781.52 12755731.93 39018090.08 13310296.18 16937860.67 14179129.08 28437551.24 28118804.39 15000011.18 24031459.77 14047819.91 18058905.02 26299463.3 12292520.79 13761699.82 39545794.94 20166191.15 14559887.18 40026919.75 25834718.84 31283957.12 32328980.94 32986791.63 192.9104_181.1 - - - - - 192.9104 181.1 4 192.9104_248.2 4257952.774 0 0 0 0 0 925225.3612 5456882.169 4892768.412 6344240.998 3429539.6 4030328.965 5601041.937 6675227.616 4705397.016 4979633.163 4546487.093 1733292.485 5344585.669 5750420.107 4697395.854 1162044.287 6550852.717 4080480.863 636678.3864 2087133.109 2497534.01 1554150.773 3617262.095 778697.2079 3996828.437 3357918.929 2093071.065 2249646.954 1856066.646 1796491.47 3226682.585 3238245.002 5085152.829 3268212.117 1598132.578 1240832.666 1301772.465 1137926.901 2090907.7 1630226.538 2552196.686 0 0 0 0 0 0 0 0 802742.6515 2428262.419 4957804.565 3945147.792 2996698.206 3347946.218 3446177.77 5836476.038 4641510.306 3930954.939 4999318.265 3441223.436 3410479.832 862062.3396 3731472.786 3480263.12 3277629.15 0 5359572.335 2942855.604 3746732.297 4130688.229 6084319.43 2592404.886 935675.6953 2011921.039 4926269.743 1149472.669 4972583.854 2239694.833 4690715.646 2766790.196 4579586.532 4718226.422 2605374.907 2494613.948 2135510.248 4105961.116 5337318.789 0 0 0 0 0 0 0 0 0 0 1404524.428 2694894.168 4880979.017 4671310.929 2400257.669 1741183.479 3115785.156 2208966.668 3634741.851 3602419.339 3669731.826 4227901.883 2651565.452 3272746.644 3261636.859 5209982.34 3193791.994 3113321.235 3305661.121 3768731.422 3817944.705 4153922.969 5060293.168 3547644.481 2282595.304 5159473.751 4184660.597 4471664.48 4416196.861 2841022.084 4167260.28 4924591.743 6037829.472 2614292.82 4214591.86 4267853.114 3120137.463 3383633.432 0 0 0 0 0 0 9056005.935 1039896.743 1142183.764 1517058.424 1611397.398 1609008.115 2608512.647 3015432.093 2234156.234 2055712.139 3476913.98 3005510.405 2718904.448 4046085.132 2374723.307 2629226.435 2244140.747 2899918.908 3090912.881 2862141.667 3283700.719 2162726.206 2911242.298 2402016.049 2282915.352 2479670.691 2109610.249 2639716.587 2819755.855 2518720.071 10779635.48 3760228.503 2813117.122 3326285.438 3222618.672 2620855.792 2224460.843 5505693.109 3119484.284 1459358.677 4999686.664 0 0 192.9104_248.2 - - - - - 192.9104 248.2 4 192.9307_170 621984.8722 218058.9641 192792.0894 114186.5422 484653.25 460353.9923 412908.4312 509389.3603 353510.2457 518664.6366 547948.2986 372519.4553 566973.192 496963.5427 320053.1493 464083.6885 519422.4344 584405.9834 564585.0389 588846.4258 560772.7155 507188.2657 548951.6825 452333.8066 476657.1638 439551.0857 457366.41 492941.5913 518404.8967 311568.5686 506255.2679 529900.7768 550412.9583 537338.3648 512106.8743 343464.1655 434126.7685 520662.6062 534734.0805 492939.2961 487996.9704 607069.1477 539715.8071 515292.9912 597332.5366 552357.3733 220200.5748 216401.2576 219936.6271 206235.9594 194531.6172 88978.64355 217939.9615 387947.5799 399282.2826 445641.2575 398800.0851 411497.7269 493460.0871 446258.7968 516378.7526 494929.8034 453183.6703 387495.3072 623717.6934 583640.8888 605453.3564 500127.1992 535665.294 521460.1897 538844.1251 532786.391 549503.4792 532546.9925 548163.3237 490796.7788 486971.8437 590214.8259 415956.1839 556801.3928 621296.164 568544.5012 594805.5641 569563.305 553342.3566 526575.9723 448566.0678 572423.505 569319.4858 541863.8107 514486.0082 545606.7926 547743.0162 452591.9752 179484.1975 211299.7137 185310.6944 186255.9504 246860.4962 203735.0638 261432.7538 334264.9646 405764.953 367426.0265 457827.2534 363568.8125 498002.2138 518241.3122 550546.0726 529599.3238 551443.6166 400073.1887 387190.9842 588633.0934 578282.4081 539202.5997 612052.9097 391788.4866 575243.2202 540544.9102 552220.9936 565131.6821 524344.0181 280428.049 549592.1539 554561.4323 573118.192 566189.4489 418893.4258 537020.3067 633853.5863 440829.6983 522501.4567 577018.7254 537557.6463 606121.9982 380493.674 516034.3924 572533.379 445438.1789 553404.8615 584026.3931 214235.8837 215850.5729 323032.7575 205314.6844 207216.2452 167773.7374 359423.644 357538.853 292625.6894 467327.9312 489943.1219 224334.5672 506444.9081 559657.0443 454836.7514 384805.0254 585516.0354 549123.9823 586974.3481 572165.9802 572848.9375 550391.5799 538322.2751 570823.0831 556332.3544 623639.9787 640055.6143 456582.7808 430106.2675 385889.6352 467700.1544 528784.5485 533906.5635 558923.4489 537707.7122 444766.6667 374846.5748 499428.5663 372257.7821 479202.9039 618382.1614 635302.2055 557038.329 583506.2931 568726.5325 240377.322 218993.8875 299401.6644 327486.9252 192.9307_170 - - - - - 192.9307 170 4 192.9584_143.3 562699.7479 0 207543.4167 236044.7536 85817.30177 221405.0531 364206.8969 524348.4983 323964.7951 326083.8615 295027.4895 419281.5605 266365.7858 377194.49 342939.2094 210812.4293 314788.3924 349701.086 480150.7859 479830.6544 347061.2041 199143.5737 256983.8851 361203.8583 334214.7217 109860.5661 265655.4187 497671.3697 193678.1697 338520.8523 262122.5383 303841.3372 395412.8041 336557.6394 423599.1244 261675.4372 360484.164 327638.1844 407594.6524 164614.7972 228595.3765 325655.7156 99270.65011 206164.805 60814.84629 161712.251 115358.4646 189777.9202 0 244416.9312 290664.2591 267284.2011 489470.3409 474922.6639 433405.7331 232406.9301 437185.1825 557959.0877 457299.2197 533179.032 506302.3428 366922.9772 136185.9934 555661.6309 167367.7316 152313.6725 274453.3041 392848.7185 322141.3069 258886.4569 330065.6591 128932.9739 93644.44756 387326.5587 182727.67 492727.7138 288973.1157 91151.61246 267849.5171 203336.5589 334640.7145 296132.2895 139744.7613 218397.0239 456698.6716 232147.1731 503506.8314 164928.0651 156661.9609 270404.1686 147952.252 144184.0129 300507.4826 228745.3484 110629.2288 192108.3914 137201.3201 191397.4757 301828.5547 234435.0897 288865.569 428083.9508 171828.1154 372972.0086 218654.7549 464673.8095 444969.6757 351410.014 389907.8981 122059.4216 137399.932 401675.4092 323249.9467 374738.0184 260640.4996 78348.99995 394471.8271 276500.3207 240003.726 334813.2662 254534.1823 185042.2779 385362.3393 227915.7967 141518.7375 375713.4041 80381.37735 206547.7488 410450.3479 344799.93 388986.5631 374609.0739 489033.7232 107798.1591 353595.0052 282256.5448 350153.7766 237539.2962 470420.4952 330892.6466 241667.9933 279224.7592 211753.9275 178333.6308 226858.4517 159132.2816 161752.547 148926.6317 401710.2418 138522.6478 435889.1207 286487.3698 382983.7475 314969.6435 538801.746 446174.2922 295337.0164 239800.8501 163831.9527 42440.60965 351348.8084 308812.8282 335164.7498 350472.7546 227066.1121 339495.0119 279428.7455 240409.9518 156474.7933 388444.9837 394676.9968 288818.1239 435266.8594 362497.626 362833.3839 222005.3038 406622.1585 331877.4804 472144.2093 286457.6667 391103.976 408918.6976 385241.9358 289050.8609 293654.4668 376255.8053 231708.8208 92361.00835 164125.7879 109944.497 352344.4265 192.9584_143.3 C19348 12-Bis(chloromethoxy)ethane M+Cl Unique NA 192.9584 143.3 4 192.975_29.6 0 434149.6488 487982.2738 0 1104958.132 1432301.134 823305.7862 2424025.925 1350887.66 2387877.283 3106300.32 2528621.987 1954601.012 1727746.936 2052652.39 5756765 5109135.555 1759325.951 2488592.133 1782103.71 3073617.415 2334067.575 1268270.344 1019488.385 1795374.939 1843124.338 903092.2572 2005500.032 1839722.179 1345038.193 1129701.484 1304838.01 2883198.822 1802882.459 1223052.826 1178710.909 2110009.746 1814346.301 759601.2814 998800.4186 1143007.607 1755529.313 4761994.678 1934932.363 1558021.632 1270634.852 0 3182102.82 386145.6425 1956855.474 2944832.355 0 2824989.98 1759165.728 1875215.193 1758706.135 1453188.625 1695354.244 4245157.602 1461262.836 1372017.665 3014426.115 1555002.37 1474638.909 1304962.954 1161892.435 1151544.385 1789054.085 1871120.103 1417273.018 1356651.836 1620561.164 2119655.43 1003961.99 1380500.101 1995467.933 1957420.529 1196647.578 1188416.927 1282561.961 1242528.305 2131182.234 1712939.82 1563336.537 1431140.207 1704286.934 1889308.481 1659757.746 4616775.223 1488208.004 1147618.578 1972945.912 1504197.651 1456697.645 0 0 1296357.156 1637288.428 0 0 2656450.793 2493871.872 2055710.657 1540409.724 1473702.439 1446454.991 1814352.444 2075045.065 1635573.816 1177322.815 2841575.11 1554158.199 1254649.502 2130034.897 1316878.286 1790228.754 1489085.485 1302384.75 1421229.496 1253060.89 1314172.551 2517643.51 1099064.722 1535679.847 4945957.423 3329561.061 1237233.871 1566275.541 4919302.773 5867481.951 1708954.77 1740095.425 1658296.802 905293.2445 1214497.128 1108193.999 1384940.941 1828892.253 905766.9201 1304871.312 1160576.896 1071246.674 2589935.009 594663.644 876962.7519 1864934.266 0 0 2124154.375 1312279.725 1793850.065 3743219.331 1102631.585 3949006.535 1150589.206 1669456.998 1013797.584 1848456.974 2560692.256 1802339.163 1394728.571 2135868.156 1547487.095 1798919.299 1561891.091 1706385.249 1773181.305 1841876.637 1697502.871 1762327.051 4643495.666 1233028.93 1132344.705 2873489.375 2225203.426 1246519.77 2237546.163 1527053.283 2576168.47 1984664.877 1313653.289 1503576.106 1462707.022 1910707.684 948429.8148 1254833.023 1184204.852 2251637.504 0 1083977.386 0 192.975_29.6 - - - - - 192.975 29.6 4 192.9876_32.3 0 0 0 0 16139667.39 16539194.31 8374028.967 12915259.71 12746984.33 10945924.57 12370775.45 20099208.62 27804590.97 9871161.765 14234169.88 9313979.662 10695912.99 8329011.166 7447632.693 6133738.696 12951938.46 11491831.86 15424367.96 21793310.65 19688438.92 19291323.7 12705309.23 17325065.57 10940273.89 15922852.16 12593940.84 15621482.7 15610037.98 14097216.96 4820681.745 21243426.47 17663459.7 16046277.5 7287188.163 17560543.53 15586264.2 19217751.44 3757828.248 11078877.73 16994617.88 16563007.13 0 0 2817578.608 6492479.836 0 0 9439823.387 9024519.342 13359892.33 5782021.036 6975472.276 7534676.216 10117822.35 23234231.12 5561754.045 10243648.81 7863852.637 13226423.78 11615683.92 10961414.43 5573722.853 7062709.324 16915056.03 30908066.89 9482711.64 35820272.48 9114664.262 8729300.293 14904347.96 11004037.88 13701916.23 10644284.61 10801913.89 13266310.22 14906004.03 15412299.37 12596315.02 20009419.02 6275221.708 26763717.78 13082176.29 8886913.427 8516437.881 15337467.68 11261399.98 14596279.38 15314328.59 15067039.67 3205250.939 0 0 0 0 0 8521892.34 8057862.283 11769926.95 10108117.41 15592455.4 4629280.882 13208773.97 9287740.605 12552368.66 43000613.03 21379688.22 4739779.963 14680295.63 8305067.246 13451513.43 6224167.379 13033149.48 11358906.11 7289882.61 12162058.89 7786311.004 7669169.972 8255066.393 11633752.49 19202369.8 10861409.5 11752420.9 8488133.345 16608893.13 19075914.58 15020693.29 9910009.779 20864553.45 9326119.724 22187626.83 11811693.26 10154451.07 8555552.849 12569921.09 11558313.23 14908504.81 14511881.49 2849166.627 2979167.701 0 0 0 0 8739117.717 8338263.438 11979172.95 4311559.639 4368563.074 11813582.69 15730567.78 14177929.49 18728967.61 2811254.519 9987570.911 17515423.87 27921442.77 20738089.51 10778866.18 9714360.84 6313432.701 17862536.73 9381585.106 7064905.066 6851384.179 17211859.74 14727849.56 3834177.856 4247682.263 15861566.77 14093348.1 21624595.73 17383425.17 10664899.21 13523939.28 15182044.89 7678913.512 17900513.55 14872064.86 12759831.45 23425001.58 18514900.73 17018480.05 0 0 5524399.503 908927.1936 192.9876_32.3 - - - - - 192.9876 32.3 4 193.023_115.7 221216.3053 139245.9169 1324328.026 1372554.262 0 0 576454.7432 1633654.094 0 0 0 0 0 0 0 0 2426733.333 1216160.049 0 1796675.435 0 3480321.868 1032161.833 1187460.64 0 0 1052588.684 0 2806473.037 2623936.854 0 1409763.136 0 2021708.133 0 0 0 0 656515.1123 0 0 0 0 0 0 0 1302840.879 1127380.739 125718.4633 703503.8882 2635182.794 2917716.341 0 699534.7518 394454.5293 641093.8037 485676.0686 1179051.182 744986.1324 668468.3725 739483.6327 24458.75085 303540.3963 1482941.031 1130367.633 405828.9297 782041.4322 0 607595.3197 1148190.963 562868.8017 637260.0288 846304.0248 330130.3086 1032807.948 0 938762.8929 270295.0272 27609.1153 655533.8301 0 476695.9892 0 421281.416 0 0 0 1291674.144 634652.2108 0 705393.8134 800789.9157 0 0 2493431.067 2222270.82 907345.821 202560.2708 1837516.123 2083427.163 660038.7484 590834.3009 0 1365632.775 0 0 440296.3215 0 0 0 135496.8456 1366547.296 0 0 2781482.626 913969.3721 297782.9888 0 430048.8597 0 1077429.436 233992.8311 1567908.558 0 1361873.815 0 608810.0081 699296.5371 2251442.304 0 0 0 0 810383.1517 0 0 702197.8424 338028.5221 0 0 0 0 2015753.409 1622366.943 519676.9543 660455.1188 2226142.776 2476451.401 882012.4022 560408.8927 0 592505.7484 638744.887 449834.8946 379123.0512 0 0 0 0 0 0 366835.8597 0 0 2044798.588 401523.5795 0 635629.3288 619448.3332 0 0 0 667067.2066 0 0 0 291438.2375 0 0 0 575501.8885 0 0 0 0 0 0 2575260.328 2177478.805 801836.7614 502031.0043 193.023_115.7 - - - - - 193.023 115.7 4 193.0261_21.8 0 0 2459866.065 2531312.317 0 0 0 0 0 0 0 0 0 0 0 0 0 556420.0015 0 756771.3325 0 0 0 0 0 867134.6548 0 45208.61048 0 0 0 40927.92817 0 0 65150.80238 0 0 0 50278.5421 0 0 0 59354.2338 54893.4218 0 200027.8126 2722819.495 3449586.291 0 0 3873090.288 3732735.814 193480.035 205226.3817 738908.5843 0 0 569485.5611 679026.8946 1146444.745 0 0 0 0 536808.1753 162842.5287 0 0 0 935883.7614 0 516782.4437 229725.447 184468.1994 159158.4812 168047.031 157103.8588 152454.8908 185559.8244 0 162884.4075 498938.68 200319.7313 0 154624.4662 235896.3654 163716.427 240555.162 194131.0785 187241.5978 213491.8783 0 268824.3826 279459.8743 2177743.005 2730342.007 0 311530.4648 4191376.577 4523083.553 456142.8795 403591.7575 283395.5904 303062.2733 0 324355.8157 267154.3433 0 293116.0438 0 0 283870.674 407855.4267 290852.8775 330958.6519 366697.4089 342372.7436 309268.2524 341890.9821 271648.2405 487593.7997 544505.2612 369532.6471 376567.3197 225412.4877 0 361166.8499 339376.6002 0 0 432229.6991 353046.8623 604484.0969 628477.4119 377159.7433 380391.8386 410445.8093 441708.1588 478862.3089 534022.2572 507729.8424 552383.891 3089798.748 542117.7591 309209.4235 277731.8538 4327219.092 4105894.577 427858.2043 318203.0868 340184.8667 253698.6666 277999.2651 264389.0125 336583.9774 352637.59 489661.2525 381130.7667 236297.6578 272633.6486 409543.5791 404097.1282 2667095.834 373404.9745 318290.5007 317998.181 336288.6029 361742.2663 418128.0016 428150.524 302229.3686 358282.8371 324686.7555 287000.5486 516338.4757 404388.5079 409907.3338 306547.4281 613384.3709 366510.5544 361157.627 452776.8099 347782.3579 413214.0236 470555.6724 444555.6721 452661.1979 2813704.009 4044649.38 0 300674.2469 193.0261_21.8 C00311 Isocitrate;Isocitric acid;1-Hydroxytricarballylic acid;1-Hydroxypropane-123-tricarboxylic acid M_[+1] Unique InChIKey=ODBLHEXUDAPZAU-UHFFFAOYSA-N 193.0261 21.8 1 193.0344_121.6 388791.5319 219220.4444 201621.8532 323074.2811 257917.1491 406458.1549 211433.3896 138939.4945 0 178528.2402 379068.1623 409153.4979 348939.5059 250305.2077 187760.4381 306147.1612 198165.0415 439235.4777 397928.8512 504854.1891 456289.509 311501.2381 448495.4375 266708.2076 327476.2169 570835.6354 0 359544.8491 244717.443 510506.9349 378607.193 485251.8613 588371.6861 703902.2914 459607.2061 0 409846.0195 523699.0141 326850.3543 586790.4792 427992.5265 563727.3738 373594.8009 272424.7143 558006.5961 373092.9515 371302.7679 394023.2734 294735.8083 467805.52 357803.4437 304001.675 306464.3878 553807.6063 454789.779 356806.5424 626214.0105 427070.0843 560565.5509 514873.7912 337714.6612 475620.4652 474769.2283 658977.9712 411354.9684 255265.224 295097.1331 300393.6802 0 366639.3977 318105.6545 317599.3944 258066.4622 371874.1479 368883.1046 470184.7049 102472.4521 222787.1594 273136.784 337549.9824 182169.5455 211171.3584 329995.1279 427347.4918 324801.4626 400425.0464 405618.0326 357624.1644 342094.4396 363677.2157 351785.3655 420920.6026 287159.2729 372517.2443 213177.724 306492.9095 270217.045 187829.9632 227624.718 296120.0635 330053.2246 180023.5784 517388.0962 499989.267 376817.7433 135003.1404 0 286088.4835 183988.9188 0 392031.3882 391978.9149 289128.6544 258671.5205 193952.2837 235456.6837 329421.2494 433916.2195 301907.8668 363204.2057 348004.335 282520.9561 195939.3813 301225.0582 330455.957 516710.8628 386108.4662 0 1114551.943 703933.9008 474782.7411 378887.1585 675239.2133 415695.8554 641785.6909 382493.0569 342916.7222 386552.1934 311712.172 432503.0483 334571.5023 377600.2512 333665.6822 290363.0884 414693.6157 392152.428 347972.511 402941.9739 148085.3803 497867.5954 502402.9303 428608.7418 241349.0124 197341.987 358950.5645 534224.6361 301842.824 511778.4839 380370.1501 456730.5692 353538.1306 252001.7324 443229.7868 398574.3253 249574.9304 225115.4287 106928.2763 222824.7091 381660.7016 399568.9162 375056.9893 425567.3384 441497.5254 432682.289 456272.1278 384698.7587 220352.1745 171736.9395 210112.1633 377999.8632 528670.9145 278101.6586 491207.7399 0 743554.2462 422384.6472 467262.8228 351654.5426 288479.6112 214952.7539 378824.9089 193.0344_121.6 C00191 D-Glucuronate;Glucuronic acid;Glucuronate M-H Unique InChIKey=AEMOLEFTQBMNLQ-WAXACMCWSA-N 193.0344 121.6 1 193.0497_22.7 1398422.477 1137049.726 1610815.878 716340.7456 245370.6909 46346.1329 41666.6557 42499.97375 79856.39252 41168.93341 40331.4235 268399.0696 514961.346 53046.21218 37366.41896 28064.91776 57599.31699 28061.46564 128209.6752 65552.14737 36600.29404 39140.31747 53599.04516 63386.55609 107795.0475 82304.68809 56574.77594 144516.1522 75324.49361 201066.8729 936981.6403 56365.67587 467998.1596 10304.60346 39097.90567 44446.60174 54292.18232 33880.02043 47743.62662 723614.8638 48627.24704 56910.12512 211834.787 63524.88763 48988.73373 81078.44437 1155246.241 900720.4079 0 0 853448.3606 1703545.956 98551.01561 297602.6016 73712.24433 1358474.839 89914.32687 187370.0294 324576.5071 242761.145 329428.5708 415697.5067 0 305976.5441 359239.981 78832.196 576704.8825 37249.6531 84564.02237 57335.34045 85931.99942 115045.9239 69263.29814 590549.1906 0 83033.05013 539170.9963 361966.6798 70679.86523 52650.12834 71535.97565 75660.47399 65021.30956 80952.16192 62470.20334 75786.70529 64722.05655 57070.53753 55120.76532 70092.67117 52830.60567 0 79888.5797 77634.92686 500447.8108 613309.9017 1974557.35 521407.9093 2149278.019 1037330.356 81134.59986 59541.24195 284531.2456 206188.7722 750940.3093 0 124667.9573 0 71658.5084 127494.8986 0 112824.3072 108319.064 102253.7506 118408.2756 0 109508.151 115584.6288 0 228024.9988 210538.0814 127837.8798 110293.1278 727476.1115 111314.7506 117758.9174 342556.2 263597.1291 154181.5458 105811.8604 113852.8848 99947.32085 119799.6007 136298.5711 0 134169.8547 107514.8701 88015.63762 97350.25391 106718.363 154079.9692 125953.4963 552484.8626 833411.7349 1021773.761 22651.07351 970454.2848 599014.3129 33264.33712 36830.2974 0 1108633.696 0 34892.85432 0 42076.20175 37791.90672 40506.58836 20862.62242 0 0 0 73931.85832 0 482764.9924 33489.01049 70471.48722 254554.8407 38354.13724 0 36816.43768 0 82360.57461 0 0 32529.95428 270132.4375 265039.5372 46109.01579 48392.95189 0 176212.7686 27869.25841 0 235114.0291 583656.8304 0 993442.4555 818989.0549 880292.971 1139343.008 193.0497_22.7 C01494;C01494;C01494;C01494;C01494;C01494;C01494;C01494;C01494 6-Hydroxymellein;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;Isoferulic acid;Dimethyl phthalate;248-Trihydroxy-1-tetralone;5-Hydroxyconiferaldehyde;Kakuol;Kakoul;Methyl caffeate M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=KSEBMYQBYZTDHS-HWKANZROSA-N;InChIKey=KSEBMYQBYZTDHS-HWKANZROSA-N;InChIKey=KSEBMYQBYZTDHS-HWKANZROSA-N;InChIKey=KSEBMYQBYZTDHS-HWKANZROSA-N;InChIKey=KSEBMYQBYZTDHS-HWKANZROSA-N;InChIKey=KSEBMYQBYZTDHS-HWKANZROSA-N;InChIKey=KSEBMYQBYZTDHS-HWKANZROSA-N;InChIKey=KSEBMYQBYZTDHS-HWKANZROSA-N;InChIKey=KSEBMYQBYZTDHS-HWKANZROSA-N 193.0497 22.7 1;1;1;1;1;1;1;1;1 193.086_46.5 542163.647 561683.5529 597902.8403 737206.6189 292873.7192 455303.128 312748.2161 457677.3155 348119.154 314838.5878 514273.9139 341373.1061 341754.6252 307916.1976 332873.1669 301530.6984 352949.5044 283644.1039 401535.6327 311944.4287 433166.4447 383939.0499 197598.5725 284490.5472 371190.4517 277563.1527 374346.2647 406972.4578 611687.8072 422338.0717 227062.995 325908.8359 652997.9075 119932.8769 196397.5382 428070.6276 487144.121 142269.9709 439723.282 440402.2 367796.0998 437647.2083 309037.6396 288078.8756 366803.5784 346675.5298 540602.7789 587655.6821 430869.2283 449633.893 489563.5542 852207.9771 313536.5773 369545.2021 313658.7558 556889.8146 456422.2942 324672.989 311855.1467 438224.0558 321142.0756 506760.2922 280653.7544 194214.9606 346999.4074 371126.7097 383587.1004 321098.0187 173044.0147 509058.974 333982.6276 306615.0969 437370.6231 282677.1939 301699.3424 245394.5823 353477.1391 310096.9571 325514.6126 351877.0095 445774.5965 416756.0663 474903.9504 448952.6002 298319.2218 520228.542 400375.517 365443.8196 223331.5971 393343.6671 383074.7682 367459.5378 359560.1752 319382.5235 712899.0472 916628.2967 428975.2793 492037.5562 583321.5626 447770.4033 342073.7153 280022.0661 270295.1665 365426.6135 429965.9816 386582.5556 371854.0201 457593.2398 381658.0382 314826.146 382286.4252 159577.2863 306888.8395 205876.4576 389779.4699 275423.3654 394737.9342 364744.3542 181759.0157 413610.9459 192963.7133 319655.4644 505900.4453 301776.8761 430391.0561 700404.4904 423756.2781 451166.2023 395357.8345 405195.4305 353934.8431 271769.2746 438195.8958 333433.4862 438995.1244 416417.4706 213821.5128 349996.6313 392019.2287 447125.4118 362243.7208 323579.6546 691518.5151 564786.5442 601694.5952 429338.4159 675905.9845 654498.6819 212292.2681 206863.6834 282349.108 351542.7703 285647.8867 292168.4781 345202.18 330603.0567 340236.6325 345313.491 434668.1034 312795.3622 450945.5818 395088.1386 461465.5078 443736.0207 494734.2619 304935.7282 225978.1445 137994.0231 311502.2509 436078.7327 310075.4836 472786.1284 210227.428 337100.4755 390307.144 346188.2549 346993.0874 501714.994 306235.0464 296458.7111 335378.2582 332226.7907 337387.6497 415687.7121 623954.3582 331889.9611 339075.522 680274.4249 714541.254 512830.7857 694014.0947 193.086_46.5 C20790 7-Deoxyloganetin M-H2O-H Unique NA 193.086 46.5 4 193.0862_132.4 210309.9004 331035.635 194306.9445 114262.3491 239581.3793 321305.9405 320183.1847 230565.6702 131527.8441 217556.1952 271971.3748 232514.3022 249457.2694 182798.2176 83132.32793 192176.53 116673.9335 277390.5466 233657.8972 288810.7868 204606.3526 225444.6602 139471.4529 146144.187 156305.4147 261704.6683 192724.1219 233307.1562 299026.5173 123866.6874 225675.8158 119800.1445 146225.941 165166.9133 211491.9679 361010.5195 189766.5486 257722.7648 109250.6651 265799.4244 408822.8567 282055.9781 123766.9796 132914.1364 176870.5675 259317.4498 117590.5407 227291.0195 110048.3282 211768.7752 245556.5742 231348.2416 191811.4416 198525.3587 277721.3213 109687.2263 195325.5778 69626.30667 305051.2906 239334.438 267335.9447 163550.9342 309226.1846 202494.8585 296855.3297 216676.3879 678654.7787 391823.5351 81696.79059 204611.4394 166518.2263 167974.0494 175844.8754 160449.9173 152742.824 144268.634 241632.2321 142876.0315 198042.0266 135392.9783 249626.0034 327246.111 175116.5269 163901.1242 203527.0741 146041.7258 275474.2203 258404.3518 159097.811 150626.8257 186443.5126 239525.2654 161580.8969 169963.315 180678.7793 217615.3749 168074.8528 145720.1046 155499.5834 194438.3061 245036.6444 182529.62 106025.8678 197809.407 182362.8811 176335.3735 170026.9697 296351.0606 393853.1906 249408.3517 185552.022 77841.11242 200734.6023 304931.1955 296243.13 236527.7714 270104.9044 193659.6147 262634.5173 170592.5674 180383.462 127253.9441 96570.52667 152759.8072 344951.6455 89495.88497 195516.2281 195105.9536 333325.5853 296251.4324 137670.2824 109937.3134 302126.0383 251673.3371 539802.658 267782.6674 303146.5357 154713.2814 189841.5706 212408.4011 179027.7571 262444.2551 166729.2063 128117.3887 194698.4465 351473.1145 182623.399 135634.0232 197035.0732 139899.9803 371260.7213 209120.3826 307698.6569 376757.3924 46553.57099 199002.4967 288694.0085 171242.4657 233922.9344 151169.1793 225519.9445 86646.93695 279377.0895 219022.5763 269272.71 203548.8127 210596.2572 228441.816 152488.2985 113444.3343 186292.2121 94980.75807 243289.3766 260036.0105 180407.9499 159177.6204 288783.2322 194855.2317 116624.4634 232571.8911 69137.39949 104593.1794 272935.3839 52789.81657 300393.364 216279.5614 221599.4223 285391.0944 273776.0512 329847.4175 274552.4612 193.0862_132.4 C17497;C20342 Zingerone;Zingiberone;Vanillylacetone;0-Paradol;Isobutylparaben;Isobutyl parahydroxybenzoate M-H;M-H Multiple InChIKey=OJYLAHXKWMRDGS-UHFFFAOYSA-N;NA 193.0862 132.4 3;3 193.1225_92.7 5531590.327 7920926.221 6331994.233 6250071.56 211348.9584 232598.8067 368886.7045 386911.0907 251441.9535 258563.4379 274843.4193 190665.9029 272609.7089 260355.3914 324668.2066 284127.9005 216596.3965 248455.4547 178394.1101 291264.828 262524.4842 261150.5809 0 298192.7305 214943.7028 209476.5377 378682.7079 352149.6584 0 296415.9492 0 271673.0922 279774.2717 225865.2989 280163.0611 303014.6676 0 294762.3073 200027.1936 274985.253 275302.245 284711.491 306459.7212 0 238797.2209 316269.2713 5814373.268 6189257.849 7782983.191 6385091.412 7303251.144 8118909.453 292291.4065 275126.1488 457290.2938 369052.7341 390430.9955 473545.0424 337512.7711 394835.6852 367996.1229 315958.6027 419899.8134 404381.8095 397784.2229 420362.2756 353621.6124 238322.8046 338669.9007 259744.8966 286506.1482 260760.2097 250899.6734 255301.0515 366157.1829 0 327775.1555 384200.028 0 291038.0443 310174.1236 227011.3759 288047.8188 0 0 245669.9931 0 0 0 260495.862 287699.9007 0 240836.3472 291065.1219 6721093.404 6642313.917 5578434.558 5531834.595 6105745.638 6176264.377 0 0 81388.56995 28970.74047 151894.9189 0 117657.675 0 0 104512.9521 0 0 0 0 101805.0144 0 0 0 0 0 114417.4205 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5418855.258 5495571.258 5455333.06 4739353.796 4872078.017 4715828.967 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 5020890.642 4956058.781 5070594.275 4778215.98 193.1225_92.7 C14305;C16937;C17002 4-Hexyloxyphenol;Cnidilide;Neocnidilide M-H;M-H;M-H Multiple NA;NA;InChIKey=UPJFTVFLSIQQAV-UHFFFAOYNA-N 193.1225 92.7 2;2;2 193.1586_58 950114.7755 1025614.883 1260486.049 1197298.424 1099323.245 1138822.91 1007755.614 980246.3992 907663.6466 885617.9522 883014.1024 900315.0818 917896.4603 895598.9585 871807.6664 912495.1398 961996.878 1499827.551 937470.2279 953192.6453 944505.789 1932081.669 986849.5737 959471.7808 1086040.652 1181902.053 916014.4252 866607.9925 962747.2844 934843.8057 897326.4982 908124.1232 948096.3028 1006981.13 799497.7889 1541155.077 905780.6082 930924.2368 901068.4978 918791.3299 942885.5935 917227.3146 925700.4857 1029192.355 1017148.735 1014416.975 1128215.896 1088885.775 1046018.311 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 1161856.345 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.1586_58 C03527 Oxidized Latia luciferin M-H Unique InChIKey=QJJDNZGPQDGNDX-UHFFFAOYSA-N 193.1586 58 3 193.8145_33.1 3472422.264 0 396167.6538 0 2237904.662 1956914.549 2920950.115 5335135.202 4294621.487 2861435.732 5361895.037 4993638.291 8165423.766 4723561.607 4937437.188 7892929.799 7573752.387 5585252.333 8264465.024 3040348.577 8257247.123 3804074.611 5876215.946 3714429.49 7774767.078 8216136.777 6217725.408 11351926.59 4897653.865 6557118.536 4366333.533 4062926.079 11185159.49 4609884.009 8887161.427 14179935.09 6661141.838 3711526.412 4955761.352 4504371.656 3711023.786 7466529.338 3839856.039 4277382.161 4383036.573 4363307.794 0 0 0 594653.264 1088919.916 3218743.485 3560951.675 3532497.211 2920992.989 4547753.206 2906708.441 4777004.867 6058475.916 5580580.388 3213712.577 3341827.276 3561918.311 7332142.485 8180741.72 6768017.679 5851759.515 7607211.556 13988397.44 6524461.638 5373695.807 5680670.988 5982454.42 4411981.184 5445768.655 7945957.589 5919524.349 5466692.723 3566177.536 5583163.768 6796869.189 5028096.856 8280185.384 5315610.02 6323019.489 11164858.43 7149272.667 2819942.893 4064550.901 7167937.815 3937497.24 9041925.066 9603761.996 9189739.771 6751365.529 247699.7541 760881.6413 1248231.245 0 883243.0728 2570713.328 2455425.581 8063921.436 6238398.32 5923121.788 3293778.526 5788193.722 4576185.326 7783553.06 5548134.177 15238173.68 6226879.203 4630072.565 7696298.823 4061869.061 4870652.183 4717474.748 5807547.194 5321444.365 4201674.178 3310029.654 3199024.589 3721057.304 4379589.609 10649019.15 11089613.39 3395922.012 6724294.411 6394295.635 11323343.24 6962808.599 5731642.808 7805013.309 3546292.348 7804542.983 3130318.52 4196204.051 4939831.162 3919355.369 2758801.502 6667784.521 9460570.347 2469588.667 0 1118200.095 2814126.619 0 0 2922802.318 2729444.812 6229635.086 2781969.426 3568334.571 3404103.642 4587113.265 5489529.357 5076009.85 9301857.385 5490094.544 6482658.891 2372475.051 7108971.569 5104732.059 5024308.59 3314960.6 8946541.466 7560776.539 3254523.364 2931057.261 9309175.936 12404880.43 3100434.425 3995510.571 7263500.178 4840487.95 7498482.208 9244942.852 4263376.514 6143531.574 10340330.98 2680195.43 10532399.08 6189612.341 6465942.899 4080495.475 7468685.252 6789546.644 2863165.793 836797.1523 1626112.86 1697525.961 193.8145_33.1 - - - - - 193.8145 33.1 4 193.9781_21 3616485.14 1578834.288 1655156.087 1511382.85 3906433.416 4002185.204 3854226.563 4002220.215 3928059.033 4076258.86 3989070.763 3179633.083 3306672.806 3910189.939 3859453.861 3871318.613 3406748.097 3784857.314 3999112.039 3717837.027 3935567.216 4271216.182 3459964.102 3812678.536 3878642.017 3647653.778 3586631.35 3722616.641 4545420.321 4130075.558 4096967.066 3873142.737 3971374.13 3966090.101 4298343.349 3560253.348 3685074.103 4126142.037 3868528.127 3677916.027 4197299.102 4001647.4 4075671.457 4089513.019 3838768.995 3864028.922 1776385.323 2615247.263 3324990.88 2644168.57 2576738.067 2555790.102 4455368.446 3674991.217 3397617.54 4716582.114 3526294.759 3808086.62 3369324.464 3061358.442 4181628.558 3331259.138 3410311.469 3634607.061 3480520.991 3701045.381 4164304.601 3405993.959 5504573.076 3596919.619 5662646.485 4352803.6 3469310.684 3389123.272 4403536.851 3757451.895 4324130.255 4144531.559 3695778.868 3466561.963 4649409.736 3923816.079 3898474.98 3748300.148 3626240.901 3241385.836 4328032.427 3890352.631 3685522.336 3616430.242 3814976.076 3569164.502 3446324.677 3517986.57 2904923.96 2996120.57 3118306.256 2470083.981 2533685.585 2539171.302 3909988.172 3714894.261 3859724.495 5394977.835 3915083.485 4264437.948 4248963.939 4510097.253 4292041.679 2285176.683 3829528.763 3418422.215 4055175.832 3516517.565 4309365.207 5173904.202 4225800.835 3624262.945 3650072.42 3749199.935 3769440.354 3414269.935 3672984.614 3597223.428 3590980.522 3617889.013 3573775.542 3726495.868 3700477.82 3014811.789 4107017.171 3491535.693 3730572.831 4764295.987 4220562.909 3966978.75 3921706.099 3867922.096 4101262.271 4159031.875 3293959.415 3276351.998 2785900.209 2528299.252 2062568.619 2386028.216 2222680.526 2310905.881 3661782.503 3253559.09 3994653.327 5936385.285 3612019.667 3851473.65 3638188.991 3916971.964 4301649.594 3881389.991 3747697.967 3968169.828 4888467.866 4106989.349 4072360.39 4032041.147 4060789.43 3296006.747 3589977.621 3352937.379 3499873.513 3672772.843 3394005.081 3431634.695 3605584.596 3718550.541 3783256.861 3443733.825 3646512.256 3785910.823 4498229.241 3653095.236 3904205.148 4466690.364 3963679.597 3697093.31 4455587.257 3737125.652 3425642.301 2532221.66 2307380.203 2367491.917 4177950.838 193.9781_21 - - - - - 193.9781 21 4 194.0376_20 73736.4524 0 0 0 146135.0759 67426.35454 0 0 3831822.786 0 45525.36171 91901.68143 73047.11398 74380.7453 0 0 17742.55821 247173.0772 0 0 16297.02246 925035.7082 53112.69532 72376.39674 117421.2133 111426.2567 387174.3944 0 315833.2767 0 17036.01737 0 130473.4204 150755.6118 31173.21872 657965.3961 337096.8931 32732.07767 342456.0692 143661.4735 1657.049195 121269.9456 0 13060.129 107577.5244 76448.76056 0 0 0 386737.8287 136469.4889 0 0 0 0 0 0 0 0 0 0 0 20423.85058 0 0 0 726614.5936 0 1461072.879 0 0 0 0 0 0 394364.0692 0 0 0 15668.9391 0 0 0 53189.90062 0 61968.3808 0 0 0 0 0 0 1774377.917 697196.3894 0 0 1108402.349 276316.2631 0 0 0 0 89190.87692 168689.0498 127094.1232 66781.57205 196936.8327 0 57798.0597 3891264.654 111192.6839 263060.7912 108216.8423 0 68681.65634 318153.8016 0 274005.2972 75419.82894 434714.1797 0 0 80424.85397 373479.1699 104362.327 206919.1967 0 423304.2402 492266.5329 370557.9826 0 96873.45191 128802.0457 52234.08381 302586.2357 0 0 70375.22309 0 0 89880.97769 80617.42593 0 0 114490.6068 0 0 0 0 0 537313.8 0 13432.0735 0 46237.98367 10258.57478 0 280909.9925 135295.5701 215685.1443 48509.91096 1057434.615 0 78842.22654 0 208496.2984 0 0 0 0 0 44524.83432 29099.94516 201555.7528 442257.7365 50444.77162 101822.0716 21929.91607 94292.4775 0 201237.912 0 12800.48263 2758433.207 0 19090.62054 33028.57133 0 0 152724.0422 0 194.0376_20 C14506;C18950 Chlorpropham;Chloropropham;N-3-Chlorophenylisopropylcarbamate;Carbanolate M-H2O-H;M-H2O-H Multiple NA;NA 194.0376 20 4;4 194.0449_36.1 27957250.34 1534199.377 14854281.67 15026771.19 0 0 0 0 0 0 0 514524.1036 0 0 1638952.789 0 0 0 0 0 0 903008.1793 0 0 0 0 511907.0452 0 0 0 0 0 0 1513991.504 0 0 0 0 0 0 0 0 0 0 0 0 11483761.11 12603290.87 1542964.439 4040300.085 20545929.31 20430985.37 0 0 1669355.378 0 0 0 615435.8408 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5182258.349 0 2260551.854 289668.6184 0 0 0 0 0 0 0 0 1837428.698 0 0 0 0 3033135.599 0 16145292.18 19309063.36 3221295.24 3826674.151 20849000.79 21130529.11 0 0 0 2554424.194 634339.2957 462342.8272 0 0 636906.7694 890047.8576 574280.5342 1474785.186 0 2603476.947 72610.26706 0 0 515578.8512 0 0 0 0 0 0 0 0 0 0 3508715.502 0 0 0 0 0 0 0 0 0 0 0 0 0 17019686.37 18584755.73 4208081.872 3301111.494 14990651.29 14370680.77 0 335322.114 0 0 0 0 0 0 824814.1793 0 0 0 0 0 0 0 0 0 0 0 226781.4314 0 790187.5077 0 518996.0888 0 0 0 0 0 0 0 0 0 0 804095.0761 0 0 0 12356931.54 13447823.76 3199933.991 26130690.46 194.0449_36.1 C00822;C04274;C05604;C07588;C19631 Dopaquinone;12-Epoxy-3-(p-Nitrophenoxy)propane;EPNP;2-Carboxy-23-dihydro-56-dihydroxyindole;Leucodopachrome;cyclo-Dopa;Salicyluric acid;Salicylurate;N-(2-Hydroxybenzoyl)-glycine;6-Hydroxy-3-succinoylpyridine;4-(6-Hydroxypyridin-3-yl)-4-oxobutanoate M-H;M-H;M-H;M-H;M-H Multiple InChIKey=AHMIDUVKSGCHAU-LURJTMIESA-N;NA;InChIKey=JDWYRSDDJVCWPB-LURJTMIESA-N;InChIKey=ONJSZLXSECQROL-UHFFFAOYSA-N;NA 194.0449 36.1 3;3;3;3;3 194.0813_168.1 904014.2645 1013756.143 1061480.429 1057815.377 1049548.514 1018402.166 1054018.3 1048568.771 1018485.679 1018656.697 1053805.526 1051724.456 1030692.39 1071715.681 1055653.25 1068995.676 1019263.087 1060025.093 1063015.287 1077127.137 1087519.897 1086858.855 1089221.167 1072596.559 1037349.172 1025195.578 1103855.28 1099541.466 1063073.009 1201911.176 1037318.469 1103419.6 1084755.986 1092024.992 1092071.661 1190278.003 1086630.422 1106265.796 1060344.1 1050068.934 1056767.473 1111985.206 1029120.381 1090781.508 1042515.923 1090849.363 1076445.217 1074197.736 1031173.817 1119489.762 1077150.879 1072854.274 1126635.225 1166985.842 1079159.017 1073853.971 1078111.626 1081355.542 1059626.635 1063401.532 1046984.03 1096382.529 1071367.844 829916.7384 967544.009 1050116.927 1079334.421 1047000.723 1085424.81 1107437.489 1095024.87 1098705.441 1081617.853 1093578.184 1062650.633 1082634.243 1094264.962 1086724.708 1035922.446 1044201.677 1063890.65 1071189.79 1049553.62 1064530.795 1098673.116 1053561.152 1056194.068 1040183.811 1077870.512 1041327.912 1052710.628 1065162.727 1022923.469 1039334.082 1077727.963 1085543.512 1070983.916 1061113.422 1063817.251 1127182.282 1154304.643 1140625.283 1173050.988 1083465.899 1038238.929 1109686.397 1108236.99 1081572.382 1085364.258 1077515.098 1058502.464 1040101.635 1009534.675 1019799.367 960652.7156 1000548.613 1102459.607 1088106.38 1084674.106 1070900.553 1034847.588 1039813.778 1089903.504 1114240.169 1065710.768 1007693.536 1082266.496 1041150.948 1064969.559 998833.7963 1047427.019 1074479.837 1034824.701 1117052.275 1052225.513 1032231.789 1073854.387 1105365.464 1093551.891 1057615.125 1014714.777 1022300.288 993962.6781 1113469.03 1014562.046 1078475.326 1038983.549 1106284.662 1074552.915 1102434.158 1048844.232 1062197.551 1054081.732 1014452.794 1046480.893 1031775.076 1145061.95 1206029.931 1060917.791 1008579.778 1006617.118 1038749.959 1079516.092 1118692.397 1104272.541 1075673.485 1083005.82 1001440.717 1081048.563 1065643.636 1020415.174 1009995.869 1014162.261 1029876.425 1052264.547 1089777.454 1100047.959 1137296.517 1023480.531 1062361.73 1056709.003 1088417.474 1098543.752 1044282.149 1143687.008 993808.7044 1051302.337 1071046.147 1058777.236 1053764.598 1147152.212 194.0813_168.1 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 194.0813 168.1 3;3;3;3;3;3 194.1258_91.9 524853.1157 758065.5745 587544.6438 583719.5167 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1591012.185 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 536297.3495 539414.247 699508.2855 620696.2455 738505.5166 723758.5451 0 0 0 507972.7225 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 573257.5008 577168.0698 500654.9195 822301.444 932572.6983 912505.2746 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 778328.184 796842.5235 862998.9153 815222.2837 752914.5312 679668.9035 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 696335.9515 762594.003 716256.9394 741681.6428 194.1258_91.9 C14305;C16937;C17002 4-Hexyloxyphenol;Cnidilide;Neocnidilide M_[-0];M_[-0];M_[-0] Multiple NA;NA;InChIKey=UPJFTVFLSIQQAV-UHFFFAOYNA-N 194.1258 91.9 2;2;2 194.8549_173.4 4993992.154 6515897.294 5774883.23 5607163.78 7516811.967 7476825.298 12174119.27 11479697.92 6075434.73 8224991.852 2819096.714 7527319.54 7192548.186 7598006.308 8596549.125 6316564.669 7487115.032 8676823.744 6670970.293 4937990.29 6273980.183 4711766.047 5040026.612 5854502.487 4932141.878 4746253.953 6327705.45 5248469.69 6025144.666 4175799.363 6076625.088 6185477.173 6122689.084 4087229.156 5939077.018 1935476.664 5983375.413 5687099.826 6580599.225 5841800.283 6070999.315 5162795.628 5041438.502 5665212.589 4899349.79 5096828.203 3913035.839 4107851.822 3607330.057 5568567.016 5056336.434 5099152.107 6913238.116 7056317.339 7137942.81 8114790.843 8409873.703 8586776.512 7836164.22 3941846.538 4823571.765 4547116.093 5752330.889 6603361.521 7715140.645 6387416.34 5979384.141 6039607.09 7714040.52 4632882.783 5838213.478 5917143.734 2284572.254 2301498.308 6013902.597 5602067.279 4184408.1 4659476.089 4073119.19 7695563.714 4175608.139 6039292.584 2367380.82 7737887.533 7946318.003 7137703.754 4474141.756 7891463.703 6151031.086 7621726.753 6592813.235 4049808.628 3763334.379 5640615.982 5306860.224 5387173.738 5398064.532 3126106.361 2648760.714 2655981.585 5257354.273 5267645.61 4726160.901 6229507.611 6359142.584 7276220.573 6696515.368 6547038.55 6029207.382 5056496.616 5094483.145 0 5570075.042 6117044.331 7063335.488 6742102.413 7554351.148 6505872.799 7218875.383 7763707.064 8691938.015 8337629.712 7529684.686 7752585.405 7126780.675 7444312.015 8491865.331 7618952.927 7115225.595 7215373.503 7406250.44 7522362.281 6658646.024 7788345.033 7016204.181 8173540.792 7855863.172 8089184.452 7481922.51 7853268.667 7282560.958 7426896.924 4179841.141 4122354.286 4426878.787 4343703.59 4165100.19 3948373.696 5730733.64 5904289.824 6038572.107 7526469.579 7341910.29 7928196.64 7646693.729 7909396.358 6048691.932 5390452.826 7682529.544 7873894.993 7853448.581 8404727.259 5777418.394 6784968.456 4999292.852 7698595.463 8109438.274 9163666.561 0 5599403.002 7145583.958 6968578.445 6049487.791 5442606.667 7485221.628 7541365.287 6537663.21 6425863.057 7353160.061 5074913.31 4732653.185 5303729.872 6978370.53 5787902.051 7743250.303 7190164.798 7337164.877 3462383.264 5236227.256 5625890.549 5735832.003 194.8549_173.4 - - - - - 194.8549 173.4 4 194.8554_225.4 176563.2542 0 389812.395 0 35122.01188 0 223580.1023 387987.1789 641893.983 754204.776 1069236.959 563085.1668 569512.8048 697296.1556 610197.4416 499419.4705 220405.6049 871681.56 403655.8651 438712.003 689710.2098 193504.137 296280.4086 323107.7888 193595.4877 186113.8399 386890.4908 235780.5781 126628.458 190335.6338 363833.1858 229623.3958 437344.8592 301308.0548 313795.2904 399771.1818 358458.8385 356844.2565 402022.3417 309573.2568 306182.0112 358086.9619 317088.232 345648.6385 213309.74 662667.0404 0 0 0 0 0 0 0 0 0 77353.73696 86720.09386 182922.2722 386792.2503 469503.6489 346517.6318 373563.9565 359175.805 782490.5484 572340.836 1086674.05 662139.3544 303253.2271 530916.3237 354121.9391 647162.3999 254743.7746 538086.5796 530794.2662 501569.2773 514755.2246 605877.3819 159026.7126 458495.7431 466908.6814 515950.2672 567268.4436 475504.0832 345033.3253 340080.8108 488185.6092 289394.4066 468011.4025 286234.9231 429239.617 332027.9733 328979.3379 546128.9861 550858.7146 0 0 0 0 0 0 0 0 0 0 204364.8719 177184.7019 346919.707 411506.1827 371278.1543 499402.199 214295.9143 562901.4002 398775.4226 425157.2048 297772.3036 294802.1879 685655.0875 670078.9069 523089.2106 208484.3277 826214.235 520631.4172 241956.2456 471455.8023 257880.5572 296659.0744 524142.0669 564041.7125 251543.6709 355675.4547 480813.5852 548460.4538 646630.0011 353825.9031 341033.0775 676124.0854 778547.3756 437274.6451 377404.5822 451215.6822 174588.6717 260952.7989 0 0 0 0 0 0 0 0 0 0 0 314859.1475 357666.6404 563885.5917 384706.9109 234878.7569 322939.9816 531579.6148 461841.7947 365935.5354 318707.1637 250430.9148 774155.0864 432182.1728 357122.2281 465073.0675 351819.8739 293067.224 519663.3018 530577.1053 512265.7558 376517.0979 305265.1461 343252.9746 547406.1487 471366.8404 285512.9605 335796.1171 214250.8824 620701.2139 495081.3254 1019111.699 235914.5387 601526.2307 336463.4923 0 12290.06491 0 0 194.8554_225.4 - - - - - 194.8554 225.4 4 194.8724_58 568151.4063 249308.9183 133981.3289 189929.4278 738557.7252 906266.4336 582627.4515 545613.2543 599844.9228 714862.7292 853423.7793 644139.2217 456982.9781 504372.7029 531434.0345 620251.3294 519388.1632 533258.0007 645551.2125 677471.5559 559590.7612 975134.4489 481513.6803 764713.8866 643900.105 944281.982 512759.1535 525614.8156 757545.4617 727697.8193 613324.9601 729110.0773 618107.027 487171.796 602169.2975 522777.2083 647530.6714 698413.9045 418270.6516 491703.2579 438416.0336 702982.503 722408.6646 571954.0299 871820.5369 616920.26 573553.4401 0 0 842531.6411 0 0 321174.585 320655.8499 696111.7292 571062.7019 664258.953 523381.2864 569566.4789 630931.8919 720472.8381 738899.5958 913563.9095 565036.1557 885158.9998 464866.9724 640715.9348 610764.8169 422396.234 734087.1341 592351.3886 734227.648 312766.5229 486426.6899 592944.5461 762544.806 533560.49 413405.0115 739944.286 537578.7428 704011.0533 697406.3453 598237.9763 653692.0867 547199.2231 605138.1522 412266.7379 572493.3887 578532.7088 785730.7079 538534.0151 622490.2286 754008.4486 747655.3326 111223.5135 0 0 0 0 92714.15229 494606.7333 462641.8844 818455.17 645162.6633 551750.7455 655274.371 543664.1823 657113.8189 671002.0257 457345.7761 523153.9631 440627.5725 884265.8597 577814.3453 395119.8825 547919.1881 597016.6795 695674.6526 555782.0144 856910.3919 237867.3611 391857.1774 510399.4569 684451.7682 507244.1155 520150.783 561811.8997 579321.4413 838462.857 555497.2128 710448.7975 549272.6213 683919.2042 459473.0287 789087.5714 593895.8747 560602.1186 596127.7381 821428.3184 621279.3723 607374.648 597860.3229 0 0 0 0 0 0 423805.2033 523013.3968 695320.3957 533341.8318 498662.3109 559483.0271 620460.2346 661927.1582 656922.74 664023.3801 540823.9038 569818.5869 815946.2876 667061.6041 894622.5497 679076.0754 1367985.49 626116.0642 574552.0076 445527.9963 501368.7222 446711.7332 404261.7126 0 0 496548.5314 537225.1096 502070.7708 418558.2871 410495.5427 0 387664.8412 592330.9619 527883.0796 669058.842 488929.6885 644179.1205 483658.5987 594799.2009 0 0 0 524955.9263 194.8724_58 - - - - - 194.8724 58 4 194.8873_147.3 1988488.245 1118717.164 1101593.655 526353.7761 344799.0816 731423.6445 782533.0177 227002.0861 1415598.243 861475.7611 983500.7308 833648.9526 919743.196 623732.1862 980376.7478 816046.1185 785533.3144 176470.7907 875623.579 1142771.374 588169.0741 518854.8389 798546.9578 334252.44 674580.5714 577042.058 691044.8019 774841.4972 760124.7877 712139.3975 704737.7361 706716.554 634115.6077 328039.4145 838501.1 360179.3341 722562.5167 636682.51 789149.4183 506515.5651 600910.9027 463842.1272 670401.6453 0 0 599841.3601 550519.8618 0 424026.927 534139.7104 461196.0691 603715.3171 816136.296 650268.4094 862580.4405 540000.6013 1080443.059 501001.5861 579848.9064 0 864562.3565 739937.1635 1018888.603 672339.1581 971468.0627 517295.2224 457339.7468 518854.6508 727855.0988 1033404.196 1204705.452 535990.7452 984465.0377 993621.3313 627362.7533 722089.8519 1338634.36 1010334.579 1253182.93 589961.6399 1048300.926 746219.4633 1129865.83 763966.6364 832213.4748 476736.4191 58265.03387 833054.8542 744140.1055 631903.6853 520188.9923 839470.5522 520310.8844 385309.7572 225467.4418 0 616735.4839 266029.3749 884180.037 524067.744 229129.6263 334525.8172 1057151.132 551506.5005 636617.8422 846950.4272 642398.5155 325512.9569 675530.1335 1053945.192 537503.2731 658961.2462 1016724.331 546013.2407 508934.3042 872495.5595 596940.1949 855362.8622 364713.6338 1295555.95 509498.4383 803043.8804 1102049.207 596358.2392 856918.2003 424469.4 728210.7314 1350333.338 717642.2089 757557.3693 686654.6893 1216931.664 1047247.517 1179477.827 927192.2644 663005.7734 846278.3915 688683.7575 898936.6314 858411.9729 797230.1561 880622.2011 470468.8486 809737.0187 0 594439.5554 527186.3149 376843.0015 902528.8185 1018407.511 1137720.627 462113.3363 961208.6555 620697.1243 770915.1838 636980.4578 459714.2046 1087622.306 1171484.994 1095631.742 1122697.296 1097524.504 535936.242 698743.2935 634249.5331 965227.1646 727671.1072 579811.7801 888208.9861 590224.7287 278114.0361 652700.4733 871748.8044 976073.1478 1229645.969 1059369.435 410115.7632 925624.5373 122998.0942 268162.5151 91012.91677 1069834.465 305904.1808 599663.2277 823416.044 617989.2385 1094275.365 701198.7245 601338.9045 747398.2744 646187.2696 194.8873_147.3 - - - - - 194.8873 147.3 4 194.9008_151.3 667876.7117 0 324645.7164 0 387963.1496 306537.9502 0 0 0 530811.7561 340228.2804 368974.0937 250032.3392 231159.7928 0 0 286919.046 339968.7065 159077.9246 366700.4989 284646.115 243963.8874 316038.785 277893.5434 0 212489.0633 261275.5054 307300.241 205006.2328 147768.2052 81076.64378 267004.5528 298822.2666 219622.6973 218349.7232 0 321180.3058 242594.6519 293046.2504 255993.9076 252175.9811 162648.7248 263775.9784 0 0 0 206091.3311 212691.0463 217454.1602 0 201986.9642 0 0 318786.5694 223619.2039 126569.6789 180673.1652 489379.2881 294228.2637 453009.3647 382240.5905 293879.362 272676.8691 0 0 366969.5926 188980.2878 148972.3346 356998.9709 264392.7981 0 0 0 0 104980.4138 314244.4247 151316.678 260140.9384 320062.473 394311.0444 215430.4676 0 258042.4234 329863.8305 0 252964.1654 0 0 0 228973.422 0 219133.7002 0 0 0 0 189010.4194 0 0 182090.2731 205694.6562 248918.5247 248115.783 141384.2451 179499.5764 0 0 0 0 281482.8835 0 0 260139.6889 0 0 179150.5294 0 239612.9793 0 393486.057 0 151360.0666 0 164464.0642 131222.9716 201248.1159 0 350273.6136 339203.7915 322415.4278 280293.0109 454061.765 360183.0368 437217.4346 348584.3456 0 229845.9567 88204.75594 0 0 307642.8599 0 0 279953.7333 0 364783.8239 244729.1426 0 0 0 0 402289.3394 373025.7742 309504.5125 465668.4895 349251.6559 277691.7569 263486.3088 283483.9256 0 113728.7613 238620.4213 0 219315.5551 0 196489.5385 0 0 0 0 0 0 0 0 0 364863.6968 0 0 0 0 0 0 0 0 198259.1902 0 0 192075.2639 0 0 0 194.9008_151.3 - - - - - 194.9008 151.3 4 194.9048_181 920048400.1 801237644.5 727492071 705088907.6 900033563.6 919444628.1 945004774.7 568713752.8 281226137.5 432406031.5 697120957.7 877889460.8 434287404.2 706025747.7 967468722.7 233761311.5 443503058.6 461336654.4 635029114.4 431654847.2 448290551.8 500388312.9 203965871.1 393031484.9 507727363.1 347156148.1 413778753.6 709352106.5 606527420.6 413354002.8 579137333.8 791543595.4 612593143.6 605231070.2 230527253.1 332732070.9 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7799310.797 8045569.197 5952318.47 5339991.574 7826498.096 8030973.472 8020760.39 8578209.073 4005979.09 6874460.027 4862580.063 7786581.224 8261373.539 9345376.68 9068589.869 5306904.044 7176748.611 6491681.81 5936020.367 6739968.154 7512605.341 7795373.08 4256422.454 4751408.754 6909160.118 4885834.403 5360154.033 6625613.758 5634255.622 5657058.295 7580006.923 7112163.311 7434647.863 5252332.758 5072262.9 5528224.759 5676742.518 194.9549_171.1 - - - - - 194.9549 171.1 4 194.9721_29.6 0 2627984.291 0 539016.4463 691759.97 4067659.407 1397351.784 1184126.431 1019928.307 1209503.433 1707925.129 1220148.666 1366584.912 1866894.043 985464.4041 1524007.948 2033363.192 867013.3818 1399580.464 952930.2809 1328990.334 1141251.58 1363060.995 1318696.31 845721.9821 880396.0492 824902.2853 1356275.943 1163483.584 1166954.26 1073866.54 1610663.693 1328201.983 1287512.845 878349.8231 2519138.887 1041288.827 1131900.962 1135269.202 1349281.038 962077.5841 4602931.542 1704909.966 1088591.771 709224.1921 1786943.332 0 0 2129434.94 2169099.071 0 0 0 0 620784.6687 1559427.906 1256702.451 638823.5224 809769.7551 1221404.937 1039424.543 3368369.948 2259106.815 2359128.24 2110652.11 676052.1788 0 1175926.393 362738.2235 1879259.261 0 1611270.106 2143152.238 0 868178.5263 955977.6346 3454342.158 0 402609.5385 2433797.975 0 752073.156 1878585.607 1840311.885 825393.9436 1473167.385 0 734657.8013 699551.0737 1598643.105 0 1190322.761 656224.7813 4361914.365 0 0 0 0 0 0 0 1573315.981 1353080.503 1114190.362 264107.9508 517965.9313 821645.3302 1316503.738 999054.8599 2429239.199 683123.265 1422014.835 105533.1355 1085265.9 2312779.964 3590459.534 1444963.738 1182069.78 741640.6906 1475994.597 0 0 2493148.333 575957.6157 1261049.704 1661610.54 1396758.207 4947119.487 1255916.749 3024741.365 1625890.335 1412936.304 1214948.74 919253.3789 2377002.071 1409969 2062485.722 0 887117.7313 1963888.191 1070444.023 769458.9914 0 0 0 0 0 0 0 685283.3452 721298.8502 1362769.51 1927835.06 724018.0614 962417.8963 699655.7243 0 827654.2174 750991.7211 3965365.957 2523680.839 1573885.245 2073388.797 681761.6561 530002.5357 1477644.071 1902811.125 0 650301.5506 1003302.064 1272336.641 989966.3679 1034923.854 797608.2562 1045183.386 4041750.855 2047337.393 1265629.115 0 1146031.377 688447.3372 1681996.553 1170258.63 0 373911.6693 3094014.36 2678586.416 0 0 1928396.498 0 194.9721_29.6 - - - - - 194.9721 29.6 4 194.9848_34.1 0 0 0 0 4370702.615 4468590.028 1269842.747 2047464.707 2083296.078 1544514.585 1549919.421 5215648.172 7873348.517 1433405.432 2594369.244 1101125.296 1460623.61 925940.86 511665.8892 539413.8524 1682378.838 1506338.497 3133592.224 5291308.147 4297644.193 4622990.399 2271451.218 3200738.261 1328302.762 3168307.954 1785082.975 2884323.956 2505279.353 2300798.848 456304.0201 4272412.063 2800496.465 2934861.367 801542.6153 3773689.908 3027792.843 3710365.798 0 1294915.362 5685692.018 4359772.097 0 0 0 0 0 0 1547789.152 1818171.786 2900108.288 984094.4722 1301050.765 1383302.847 1846035.57 5815562.107 972530.9951 2066000.561 1383612.832 2228709.823 2200032.991 2188501.601 905679.1195 1607330.848 3125882.919 8135882.728 1873728.317 10206124.04 1938713.028 1783715.727 3052616.221 1805310.891 2562867.361 2204429.981 2322687.21 2729854.752 2640579.876 3096269.715 2129993.375 3755437.02 1252075.628 5840870.117 2531855.178 2105438.983 1592095.819 3027793.417 1974028.452 2535363.227 2957788.677 2662178.668 0 0 0 0 0 0 1773593.496 1760370.799 2271858.88 1781105.457 3128625.674 915727.4131 2744001.082 1650025.091 1981975.353 12011621.58 5686573.205 0 2940373.634 0 2576691.498 1084549.872 2369273.18 2244876.984 1593824.687 2386466.922 1597983.431 1613431.917 1684678.043 2157529.757 3992959.162 2053747.931 2160897.508 1331367.41 3074463.671 3456333.084 2682200.026 1634937.159 3795185.519 1603629.23 4620579.756 2379032.576 1727753.309 1798918.264 2230348.129 2206641.217 2878715.749 2616837.337 0 0 0 0 0 0 1376942.187 1218368.672 1460248.911 0 0 3013726.965 3276078.355 3536542.431 4110829.099 2176031.479 1964654.335 4066426.951 7314170.169 4892382.558 1529700.903 650506.1329 1369056.507 3632441.605 1041040.666 964310.578 952080.0254 3608360.197 2439848.61 2771405.608 884250.8172 2549021.106 1872294.574 4877707.71 3388695.34 1386368.291 1573952.638 2649837.489 1172242.535 3924298.34 2902610.618 2374766.268 5579071.236 3783585.215 3700481.601 0 0 0 0 194.9848_34.1 C02734;C07587;C16474;C16475;C16476;C16477 Phenolic phosphate;Phenylphosphate;Sodium salicylate;3-Fluoro-ciscis-muconate;2-Fluoro-ciscis-muconate;4-Fluoromuconolactone;5-Fluoromuconolactone M+Na-2H;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl Multiple NA;InChIKey=ABBQHOQBGMUPJH-UHFFFAOYSA-M;NA;NA;NA;NA 194.9848 34.1 4;4;4;4;4;4 194.9877_215.9 1652943.063 0 0 0 2175417.683 2888814.913 2923490.863 3705172.156 4055130.127 4716874.464 4791468.066 4511195.324 4047312.757 4333377.416 2692258.903 4454669.908 3926002.339 2147540.155 3011565.162 4262861.681 4423513.612 5428256.611 3822677.443 4233403.435 5628683.974 5695271.765 2679171.089 4041100.253 4503807.874 3284689.562 4070644.868 4408003.907 4471039.452 3048042.568 4373204.996 3731560.817 4373811.802 4927977.23 4355907.465 4753404.313 4762398.851 4947160.364 5205561.122 4983298.515 5297884.842 5831985.963 777919.6945 0 33207.20755 650299.2463 825979.7226 304253.6651 2390803.205 2458638.808 3553412.531 2860808.886 4826533.42 3642082.551 5133770.839 5565990.405 5240730.017 3903404.807 5985743.007 6001040.629 4779612.846 2138667.893 2817821.457 1887044.376 1887165.464 3102474.679 4505687.786 4664976.385 4259904.3 4119030.408 4512324.325 5166287.719 4327725.153 1595408.158 2844805.658 2791763.771 2651528.595 1622758.369 4536853.141 3479179.136 4414279.041 3247643.953 4364950.761 4609437.949 3095766.104 4721903.736 4643759.15 4304354.053 3668180.028 4799610.621 1160744.182 1060729.924 793956.6296 740968.4372 533090.5427 0 1786256.756 1902180.622 2867051.883 2275257.253 2639429.587 4205325.353 4299656.352 2873090.289 4494503.19 2955039.712 4950502.258 2073852.796 5180352.673 1652436.954 2771110.47 4664735.914 3081119.636 1700633.818 4985838.845 4884302.419 4156633.435 4222658.592 4622245.933 4914783.231 4568131.826 5115543.224 3232799.324 4602547.804 5314271.709 4500934.815 4798523.01 2967827.515 3203679.17 2833316.42 5773513.907 4773561.763 4749769.396 4395311.957 5032713.332 4612490.899 4734116.444 5085294.702 1339627.308 978135.964 969886.1642 586725.2581 877128.6948 868115.5612 2047305.247 2081050.524 2900708.218 2247567.741 3035084.283 2013120.091 4261346.731 4678484.982 1833622.573 3270722.134 3304910.324 3405483.135 5477539.494 5879940.625 3524118.618 4616617.123 4935303.082 3065175.364 4435971.538 1758848.906 2691307.705 5741270.264 3738703.296 3548125.551 4361312.139 5481507.504 5467532.167 5605916.354 3887900.412 4419778.268 3429606.359 5181312.972 3542649.819 4524782.901 4984328.839 4893331.228 5111976.275 3796904.824 5381081.993 969903.5167 1112780.197 1344232.29 743155.2622 194.9877_215.9 C16474;C16475;C16476;C16477 3-Fluoro-ciscis-muconate;2-Fluoro-ciscis-muconate;4-Fluoromuconolactone;5-Fluoromuconolactone M+Cl;M+Cl;M+Cl;M+Cl Multiple NA;NA;NA;NA 194.9877 215.9 4;4;4;4 194.9878_27.7 0 0 0 0 14085307.04 18949592.92 0 10446962.21 12766750.68 16161353.74 16804213.34 14180751.29 10655111.62 13966525.33 9838104.353 12740838.92 9814110.935 7881561.683 12043026.67 13286707.08 13155436.89 18780927.74 0 14212645.35 16519218.16 18029467.09 9651889.404 10809222.38 15197770.33 13609127.92 12815658.64 14604733.49 13566276.11 14466016.38 14002546.79 12752486.72 13624427.16 16443609.77 11590307.58 14324298.9 14920137.55 16077977.43 19772091.37 17515298.92 20211881.16 20154332.88 0 0 0 6344945.684 3761980.849 4371766.993 6880094.87 9811552.599 4642386.709 3426533.789 20874376.83 3521289.55 14178273.94 15381681.56 9035664.439 15486297.01 18554661.88 7470339.507 16751541.34 10230922.62 11297998.79 3217892.598 8904971.742 12316755.23 6761806.612 6741627.315 6062297.712 7454883.936 11448958.52 19366261.82 10917151.72 11157762.5 17103865.37 10868725.42 7916997.449 11978407.27 7911914.365 12583385.56 8081206.127 13220115.09 6919961.101 13365910.81 11460805.3 18364522.18 16660873.52 16639546.44 7221458.707 8652512.191 7929538.499 3779063.743 3562886.064 2987180.881 4456812.431 4040311.814 9769872.86 7065980.908 4059364.5 13021587.39 6481930.332 4250097.448 4433881.109 9841898.372 12732981.62 13637001.7 10904697.84 6137653.911 22154959.55 8439677.006 11214691.04 10717593.42 7665617.707 13516449.22 17314073.11 14383722.38 7584437.12 9783042.534 13452440.44 11675892.19 7323101.399 13371691.5 4021657.277 3670317.813 15268611.08 17839728.33 9615557.634 3479413.84 19142862.56 13178446.17 14006162 19247919.59 3752225.741 3744398.736 23824935.71 14575331.88 15179063.92 13352220.8 6189375.803 5031706.762 3242811.627 3036351.562 4066224.504 3717401.002 7637347.639 8751168.778 13314587.81 5796585.41 6259102.795 8768464.332 13111246.79 12250928.61 8467886.447 3913712.105 7652333.125 11759029.34 10407393.48 15428754.01 22385576.23 9202244.049 18595654.92 3841743.721 11489083.32 7169075.846 9771249.799 8678823.663 15622888.45 8397717.655 4520694.089 19183652.7 22214632.99 19848915.89 17046546.8 4697765.072 12559263.66 12082581.98 21356554.76 3661068.449 12320089.05 9307940.839 15786180.71 13098207.24 13929785.37 4515482.145 4333746.788 3223308.733 4029308.015 194.9878_27.7 C16474;C16475;C16476;C16477 3-Fluoro-ciscis-muconate;2-Fluoro-ciscis-muconate;4-Fluoromuconolactone;5-Fluoromuconolactone M+Cl;M+Cl;M+Cl;M+Cl Multiple NA;NA;NA;NA 194.9878 27.7 4;4;4;4 194.9957_20.2 0 0 0 0 180659.2142 207523.0315 0 67106.57124 103693.7232 127571.5406 115849.4914 172300.4509 188876.8952 50973.15452 0 389786.5413 70551.01585 0 50590.34148 129609.2346 64811.72928 85019.07952 280859.071 93038.66348 164978.1335 210619.2791 72138.9918 114863.9515 82685.54902 190786.8879 67792.49307 76314.7373 86993.06831 79819.39643 67962.9554 263241.2356 107930.265 114721.4147 44917.37814 107963.7175 99780.94347 155117.789 98641.23112 79344.66173 267762.851 194276.7115 0 0 2112719.207 0 0 0 0 1218009.67 35287.35618 0 386127.8276 0 0 89730.04378 0 0 38307.82405 0 0 0 0 0 0 0 0 109678.835 0 0 0 0 338359.0132 0 0 0 106958.7848 0 0 107585.9727 0 209508.0771 0 69095.84977 0 0 0 0 143116.478 104539.6316 0 0 0 0 0 0 0 0 773618.4898 0 688031.9774 0 0 246744.3112 0 220857.2898 150300.8484 0 476096.379 111066.8028 0 0 0 0 0 0 0 0 0 99329.10893 102430.9172 0 66240.25368 51877.85716 137653.6952 198137.4643 83265.01904 0 120866.7368 0 140616.5237 0 0 0 0 0 109780.9298 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 475922.2309 119664.367 33617.35021 270486.9669 408042.4631 0 66929.45083 0 0 81941.35128 206559.5075 0 0 34409.45512 140344.243 193120.9866 181483.2812 100174.7024 0 102575.2919 163242.4609 163676.0459 139430.0173 0 229794.9582 0 190742.0576 0 0 0 0 194.9957_20.2 - - - - - 194.9957 20.2 4 195.0003_20.2 0 0 0 0 230810.0635 214899.9384 0 483432.0446 534015.3431 82387.4908 73161.38041 221573.3475 113771.2772 114334.601 0 63509.00399 36180.04783 0 16024.19058 12746.22511 54155.62566 1549293.764 33740.13364 32290.82909 212902.4027 179726.6673 171013.7078 297025.2924 15703.57325 151561.6994 612906.3779 90777.3855 154136.02 50557.85868 87584.67323 287145.71 355858.5724 102811.5489 12570.00795 135844.9237 0 209126.379 44311.53149 93749.01049 188890.7754 210394.1636 0 0 0 0 0 0 0 0 0 0 0 0 0 129137.5113 0 0 707152.0919 0 0 0 0 59863.91679 124556.1038 0 0 92610.44067 0 0 85063.81799 0 0 0 52868.69583 105961.3603 0 0 0 217422.6943 0 181943.3518 0 50630.25968 0 0 0 0 0 78029.07235 0 0 0 0 0 0 0 0 116094.5754 0 71851.60868 0 0 0 0 2098050.769 285328.4986 0 104498.7258 0 0 0 0 0 0 0 0 0 0 0 102935.4694 0 0 51007.78007 152606.2731 0 76658.70996 0 155122.9403 0 277975.2215 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108387.6537 0 0 0 0 0 137725.4553 208954.8359 136160.4955 177564.0691 0 0 176358.621 0 0 0 0 107821.8519 0 0 167898.6925 168269.2695 218005.0682 109366.3746 0 0 175580.8835 0 143277.2234 0 203731.6416 169600.5015 0 0 0 0 0 713673.3281 195.0003_20.2 - - - - - 195.0003 20.2 4 195.0323_21.1 0 0 0 0 0 0 0 0 2262163.237 0 1659943.447 1183142.626 631151.7522 534238.9086 0 70336.0805 767709.4434 627304.8599 726101.478 639055.1223 75210.19137 0 592685.324 0 0 0 218536.4969 1483699.24 388365.8895 2441262.547 0 1268999.459 995860.8724 509849.6412 51974.14336 352324.1662 1093814.782 71814.78119 428381.8782 1266912.212 0 267136.5097 0 112709.033 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 848210.8766 1193413.596 0 795564.5706 0 0 587029.8309 0 0 102004.8725 795225.8118 0 1778230.658 0 0 2074478.202 0 0 0 0 1184629.85 0 0 0 871983.1849 0 0 187945.0271 0 1335544.493 627656.2508 0 0 0 0 0 0 0 0 0 0 0 0 0 2088218.755 255464.2183 0 0 0 0 1941105.518 0 0 299456.3746 1002656.325 0 0 0 0 0 0 0 0 0 1261745.33 769261.8229 612696.0118 0 0 1639824.002 449179.187 0 0 0 0 482408.6353 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 83564.93003 32029.49702 152077.8563 63787.63879 0 0 0 182947.448 599017.8563 0 0 478317.7197 0 461284.5291 514943.8079 809650.9259 0 0 0 2019779.874 606333.8779 0 581763.5354 0 891350.1351 0 716397.01 0 1485235.326 527993.099 1864363.475 0 110585.0069 186708.3211 0 0 0 0 0 0 195.0323_21.1 C18794 Monolinuron M-H2O-H Unique NA 195.0323 21.1 4 195.036_39.1 666192.0918 1074996.241 349398.1779 0 544144.7825 387559.7789 192574.7538 510448.8667 435414.7771 701289.58 458204.5947 567390.0068 470416.7859 225237.3754 943770.7897 261923.7763 250042.8406 240872.3538 163566.7984 271829.9842 267223.585 1256379.054 381787.0265 303568.7092 472400.9781 459110.119 657516.5396 293306.193 296235.4375 282778.394 821076.0013 343436.2758 245248.5444 618235.2117 289836.6402 473467.1196 352091.5073 379126.4051 266132.1122 308023.1206 373824.0911 450409.7923 317570.7932 275247.7609 487649.5847 564811.2249 0 0 0 1790534.09 660825.1802 723749.5673 410416.0955 442156.9524 772750.5484 209818.477 699761.8489 1020096.068 843088.325 218554.9664 239354.9022 228468.7691 358163.4123 401479.3463 236246.7825 230461.9205 220658.3236 305829.4918 511179.501 231698.7449 259253.5116 333464.3939 475512.7972 423117.4762 183107.0998 348339.6636 284580.8608 294376.2709 265182.4285 1231614.613 225718.0313 323222.1778 246541.2677 202678.7128 257584.8377 229602.6298 579701.2429 590244.9507 316312.5863 333903.328 326987.1242 289584.206 436413.9685 448153.0948 642722.7686 754266.5096 1008198.56 0 848566.9037 1552759.243 461728.176 429035.8112 144431.8581 285939.1213 753041.9691 258308.2664 723323.1006 282907.6872 165368.0011 211645.1687 534173.752 1110466.485 248995.4101 908938.083 186411.0072 184633.6044 210141.2002 206993.4078 652961.6757 247991.9597 372075.5585 333426.8668 617016.5867 218514.3377 818927.5387 900282.8206 401069.239 266425.351 893732.9532 465885.5344 235374.8789 233889.0964 284974.1351 243086.399 281762.7721 189874.5605 244429.9121 390463.0824 394929.4424 500760.5446 441702.9438 347553.0662 662841.8395 370643.5294 1057198.318 0 0 0 374793.1127 447265.184 479822.2305 218669.6917 382173.6195 334508.7453 416684.9456 508030.6164 0 314632.1457 257846.6658 423086.8848 482502.1858 428122.51 341153.1053 355050.4156 308016.9777 378223.8109 263963.6654 310900.6426 508676.0141 439694.6116 1330564.304 241073.3059 269261.3843 279548.402 515229.625 750300.3537 671668.4468 0 0 374975.2456 978736.8763 214156.35 354434.8445 514167.2889 431639.5151 409524.6482 600519.8533 0 0 0 0 195.036_39.1 - - - - - 195.036 39.1 4 195.0401_37.8 0 0 0 0 0 0 0 0 0 5915215.539 907552.8002 7114948.104 4006432.134 301049.3712 0 0 0 0 1526254.307 3105687.666 4302629.15 0 0 2256075.36 0 0 3765911.054 1146292.391 970563.3482 1245673.631 1257498.328 0 0 1111614.358 0 359921.0068 2717956.26 2791213.3 6754385.876 0 0 0 0 0 0 0 0 0 0 0 0 0 785709.247 697853.1391 0 477354.1223 2624911.239 0 0 675735.0257 478574.8172 667840.0134 0 0 258630.9249 866639.3285 0 4625824.065 2947625.557 0 0 605053.8583 0 724683.606 1227724.457 0 0 1223641.272 4408224.768 0 866747.2923 4702420.908 449736.4706 6194167.898 577420.0741 10801207.1 1524916.698 6135618.394 0 5069246.529 5653135.351 1222774.666 1448049.325 477026.9215 0 0 0 0 0 0 0 0 1412507.107 10354149.01 0 0 634416.3449 0 1654471.882 655405.328 1706062.725 496124.4895 0 1145508.266 749238.7323 7906515.13 0 656802.7428 3065347.33 0 420829.556 403914.2778 1463203.929 0 1205816.246 0 1675872.007 0 0 0 2059644.284 3425334.444 6571066.913 0 0 2913462.25 7018922.131 4558602.197 1393097.095 0 532080.6495 600643.5226 0 0 0 0 0 0 899717.2886 667834.7896 2528094.832 781490.9038 0 2363166.377 0 1293724.331 0 0 0 0 0 1306400.829 793350.5653 0 0 1119665.368 2078030.613 673197.301 703900.3484 2378682.709 0 1053513.596 0 0 0 10982242.2 0 2079029.167 10337874.48 1682947.185 0 0 0 3619087.248 2106351.761 1592690.002 0 0 0 0 0 195.0401_37.8 C13673 (S)-ACPA;(S)-2-Amino-3-(3-carboxy-5-methyl-4-isoxazolyl)porionic acid M-H2O-H Unique NA 195.0401 37.8 4 195.05_27.3 0 3088758.587 0 0 43132769.31 38556353.3 14769180.12 3207856.321 92642725.27 3916846.184 17179203.65 35974923.32 41685160.87 26407210.87 2727263.862 14485376.31 13058289.54 0 9668538.148 2677770.301 15548326.28 4228205.436 15639607.88 11921779.21 32615218.64 33719034.57 41831829.83 62524505.55 9410885.227 31961588.46 6448351.63 22017106.96 26453602.84 9969512.377 20101192.15 50742240.64 71822998.78 16399572.43 6791544.861 29958578.43 1992954.757 39073717.93 2485036.924 18004800.2 31818505.71 29408047.32 1499488.165 0 10451381.3 8410315.374 5188968.643 5918118.621 11121450.17 6485778.631 13059939.27 3318320.62 7004640.554 9951499.938 14062984.51 61801414.31 2279279.5 19148991.04 29833985.18 10815418.6 8017439.053 2298137.225 5295916.548 27922858.61 67945064.85 47833094.3 2946252.222 40034132.08 4579412.241 3994670.783 54759323.78 31746668.73 9846323.772 10259341.82 19649329.47 36917507.05 14012773.11 8098237.348 23383952.95 75991331.1 7900275.097 72397432.02 27413107.19 17829193.05 18358526.61 32632591.6 11047176.99 34862678.23 20408391.83 23238241.52 0 0 5715729.668 14611736.97 11709598.26 12570110 14452639.51 13692545.42 22907710.69 19562484.11 23461644 13185137.89 17110497.21 14141168.03 17656992.81 164057519.5 19961726.95 13988642.64 24464579.89 15404584.55 19002959.36 14012545.37 16056709.46 19149588.23 12905134.23 16811503.03 13338199.27 12910569.27 12980875.06 17008196.13 22418237.18 19423670.99 16585510.87 20220073.29 27628687 21071850 22672723.16 18664151.03 29919244.5 20002219.75 46246806.64 14061323.72 16193747.16 15449136.7 12644414.35 18748830.9 17316933.64 18960414.53 11773183.12 11547224.83 13891840.68 4346485.792 0 1903478.287 5572166.397 4508724.632 14061396.89 8855426.825 18280845.17 31617806.03 37562280.79 25487599.32 6526053.123 9168980.05 6191583.177 44025768.4 33548014.8 24502357.63 36950126.04 11212835.33 8217884.243 52322640 245933.8357 1735630.793 1818231.764 4456004.842 15078023.89 6380576.733 2928770.905 45873703.98 40531422.05 66377045.58 24388081.66 5684935.05 18526447.45 58182620.12 21408408.3 48619107.38 19340021.87 74283017.04 55922142.95 20868067.33 20368313.58 0 0 7524135.869 8839037.674 195.05_27.3 C00257;C00257;C00257;C00257;C00257;C00257;C00257;C00257 D-Gluconic acid;D-Gluconate;D-gluco-Hexonic acid;D-Mannonate;L-Idonate;2-Carboxy-D-arabinitol;L-Galactonate;L-Galactonic acid;D-Galactonate;D-Galactonic acid;D-Altronate;L-Gulonate;L-Gulonic acid;Gulonate;Gulonic acid M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=RGHNJXZEOKUKBD-SQOUGZDYSA-N;InChIKey=RGHNJXZEOKUKBD-SQOUGZDYSA-N;InChIKey=RGHNJXZEOKUKBD-SQOUGZDYSA-N;InChIKey=RGHNJXZEOKUKBD-SQOUGZDYSA-N;InChIKey=RGHNJXZEOKUKBD-SQOUGZDYSA-N;InChIKey=RGHNJXZEOKUKBD-SQOUGZDYSA-N;InChIKey=RGHNJXZEOKUKBD-SQOUGZDYSA-N;InChIKey=RGHNJXZEOKUKBD-SQOUGZDYSA-N 195.05 27.3 1;1;1;1;1;1;1;1 195.0595_125.6 442441.3163 0 0 0 202292.4358 184597.3669 158151.1495 249750.5174 164417.216 177530.4587 178284.7837 215756.5793 139840.7469 141705.3267 195518.3175 241752.8558 111261.885 126486.3997 158802.2438 224985.6067 341236.3173 95043.89629 215621.639 203861.432 86796.60901 223109.8517 223119.63 213950.6693 270841.865 148150.3359 170140.8669 159022.395 106067.9379 196486.6473 234850.5022 135948.9884 126668.2758 84276.04581 266554.7843 199490.2579 307875.5933 314216.3938 231413.8531 335666.884 431667.8782 85120.05173 221706.3881 0 220571.1288 397611.539 0 254717.8876 282630.9702 296312.0605 190442.6537 111968.3609 240099.8234 229357.6389 246020.0245 206819.7244 308643.8562 319407.2355 347488.4094 178059.0122 226417.918 134008.3602 154964.1632 177064.1602 171666.982 36694.64819 0 199318.2271 179091.0367 125834.6612 115228.1234 108906.8513 88729.22408 161995.6247 85120.56222 155786.196 341654.618 219844.2645 166074.4854 167425.4103 169903.5733 170524.4184 144794.0756 347433.3029 232655.2261 109315.4221 194139.3555 209850.583 296282.0616 136089.365 0 0 269605.4519 0 0 0 87346.64531 212449.83 101368 213925.5807 165299.7102 223662.7017 189878.9622 125587.1213 278298.0249 152262.6361 174711.3543 189685.2077 115494.4646 295785.9004 254253.321 193747.7341 198298.476 151855.9814 116339.1729 185063.8182 183544.0324 81465.27719 210887.5407 101938.5419 166850.1292 151215.3662 182174.3489 205596.0516 200976.5767 274376.9852 411205.572 238872.0471 364663.9027 434758.2314 168443.0515 0 157309.4431 293008.8163 129446.8947 450379.018 108385.2826 169003.2548 240525.4699 193590.9308 323572.6317 287883.7662 0 129206.3405 321225.5229 212634.2679 183656.2854 95459.99036 155995.0922 315662.6558 165415.1103 290236.7145 127417.9823 202195.1285 169795.5303 158318.4695 280435.4072 166474.5735 213784.2065 123352.6596 248196.1972 96922.48038 192835.2315 408267.5709 244332.192 150934.7357 227773.4288 335393.346 93749.5742 302898.9641 263518.659 206375.4059 256982.4957 67004.49355 0 96949.5055 192409.6837 261810.9845 209216.1773 213514.7386 228434.1735 73917.05016 265307.0171 191308.8995 0 0 157321.2816 195.0595_125.6 C11173;C17066 SN-38;Shanzhiside M-2H;M-2H Multiple InChIKey=FJHBVJOVLFPMQE-ANBDAQEENA-N;NA 195.0595 125.6 4;4 195.0653_30.7 2026954.093 2401428.831 1522308.876 1422445.605 54223.23073 71132.97547 135929.6598 19637.31409 663303.3097 188667.839 34048.53679 919676.506 80672.09291 75148.321 137056.3993 66030.33137 52547.1166 60806.81977 82577.72806 69143.11476 67265.46997 269756.4443 46841.66175 82032.4248 60216.73191 81167.77689 254880.8359 165514.9699 129478.8977 61500.21752 74080.36123 38832.85407 131136.4365 654277.4339 63958.78967 69983.08026 293382.6051 59588.47538 77379.66225 73301.21116 55419.69174 57851.29135 51883.36319 129754.9846 56577.72961 117846.6097 2163116.801 1405854.441 2285358.118 2781771.734 2113108.976 2220208.571 66952.60305 348092.7366 237804.5977 184794.3751 298217.6355 74062.82337 98349.02155 122264.5447 97598.63071 133247.5379 115316.6488 179593.4187 76556.45515 84314.74029 92322.88175 107323.3015 270575.2259 138637.9414 80643.33188 263187.6158 68408.59141 65770.30598 103011.6363 88988.03965 57635.18162 114309.4156 99998.36089 93832.29334 206774.7447 99646.38403 149807.5049 123254.9291 168336.7342 94689.53063 117887.5388 384036.2935 139142.9963 263308.4344 88474.3548 88014.09316 72047.32947 129921.3258 1794243.827 1727587.669 2108711.834 1868102.233 1287527.34 2143441.609 0 474633.1634 40889.20114 63921.62691 370377.2132 0 0 53180.84593 0 898850.1468 29619.37564 0 92867.34994 52095.03238 547886.2696 1937462.704 0 238204.3853 0 38864.17218 38757.64168 182132.8827 30812.85905 9607.023083 0 503672.6941 145647.6107 35747.63285 0 478472.0593 81335.6607 509730.6905 0 16579.35885 1179906.089 0 70892.44352 160262.7978 193239.9691 41668.14608 56500.00209 0 1687732.994 1717631.415 1630386.164 1706120.339 1506162.955 1505806.796 158512.6637 31530.46882 0 12168.04808 20698.75954 39176.55094 221350.9624 0 0 251350.2816 0 21511.84928 27186.16954 0 51849.44311 134987.6773 0 27376.55716 27032.70558 0 0 13979.61511 0 0 0 77869.66115 45509.92005 0 141753.9379 0 0 34688.59555 73262.85773 888258.2106 226082.3832 0 70698.97114 80296.81481 74878.84475 1397557.589 1553501.779 1917090.59 1886712.034 195.0653_30.7 C06580;C07351;C10664;C10684;C10726;C12205;C16778;C17455 23-Dihydroxy-p-cumate;Phlorisobutyrophenone;2-Methyl-1-(246-trihydroxyphenyl)-1-propanone;Acetosyringone;26-Dimethoxy-4-hydroxyacetophenone;Xanthoxylin;5-Hydroxyconiferyl alcohol;Cantharidin;Paeonilactone B M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;InChIKey=FBUBVLUPUDBFME-UHFFFAOYSA-N;NA;NA;NA 195.0653 30.7 2;2;2;2;2;2;2;2 195.0845_168.9 268797.5292 0 0 80678.45847 64596.84337 65137.51637 67131.91511 70818.76978 92120.10417 55749.04892 75970.51499 92534.51615 100532.7989 74958.12818 77583.17527 71313.46998 70301.57573 72740.59716 82303.92545 81791.00031 66456.44327 90261.16101 73883.02133 65599.37886 70873.1162 80087.37956 64645.11481 84657.733 89851.01793 95074.51356 53064.56557 74735.81684 68563.31119 53858.25318 69037.15945 86682.50662 64082.9331 57269.10684 78429.07486 59998.90624 75321.97008 60210.05276 66314.74853 78078.69642 71092.14377 86081.90478 0 74058.04636 77449.68995 92091.20421 66946.85916 105508.1747 89036.97285 83795.89893 76801.67686 78980.32714 73753.52765 77201.85738 72290.46071 75961.34741 108372.9906 82340.90016 79810.72654 291672.7984 64435.55261 87006.28013 89445.34565 54396.03621 79448.77667 86904.37312 94527.29071 85993.91279 72858.21062 65280.10232 70928.55604 74288.63256 77668.3209 74368.07286 86387.51466 66007.47759 68702.24158 64192.76319 69213.63852 73527.24691 67999.56728 64716.07618 65284.57084 75865.2743 54079.76451 80874.23358 69404.047 76848.09978 77763.64926 81480.71064 76634.35572 90303.05266 84592.78446 144211.182 70209.57784 57305.96479 0 113107.4309 85255.54503 56013.37266 65603.32414 86342.74809 80408.26047 0 90498.22278 98167.61981 76015.85756 55049.76203 75596.36128 80411.85029 61277.58934 111456.113 59382.16364 53285.87764 112431.0059 74168.63802 65513.06578 80748.26784 82912.67373 100192.2791 57851.36122 68323.89594 62246.84112 84699.63554 72469.37042 60131.41065 40769.45247 56356.71344 58934.97446 69970.08547 46221.36552 0 77439.47816 101900.5212 79559.52412 0 87298.15341 120913.7539 256978.7548 181429.4247 57476.4813 71717.7283 87587.76788 73001.92364 76433.19236 80958.87386 96479.29177 71217.96756 86376.95513 65972.37754 88945.3458 0 0 109106.7908 62926.57829 58890.95755 66801.09473 0 72167.30211 0 49460.66204 81150.76511 83814.4688 88536.25895 73394.14093 79734.9872 100207.4648 0 94366.80099 75493.13607 83345.49501 314035.2665 78232.33105 70505.65034 0 67575.82932 70164.88521 78066.58761 90947.7627 81777.46931 47674.80813 76550.01407 103171.4466 107787.1694 88667.84152 74561.51456 70916.84589 195.0845_168.9 C09586;C17054 Viguiestenin;Picrasin G M-2H;M-2H Multiple NA;NA 195.0845 168.9 4;4 195.1005_23.5 1353322.136 830462.5015 1265667.416 1285463.255 259689.9353 150884.7389 44129.18933 46632.8069 441646.9225 121167.0099 159411.653 155385.4313 126684.7556 193897.2328 44443.62941 84665.83948 25473.07229 44240.94616 52864.73824 56549.07668 80359.56434 41962.49546 70217.13577 52706.36095 161231.1733 215965.9009 177989.0774 249495.9267 66198.51875 184221.3394 13168.24819 87876.03798 139171.4325 79929.39973 156443.4841 241450.4266 285557.6745 152990.5948 63886.01197 115238.2768 76639.51662 182153.1767 122162.9022 126407.678 239347.8772 176072.3485 1329779.137 1261568.453 907597.5307 1145117.935 1566536.879 748265.7655 135297.3018 146446.308 97569.82336 99124.46753 122292.7222 142713.4639 69636.69754 213321.478 188233.502 96894.38329 141778.1304 90065.92949 96929.28732 0 0 85376.05479 206750.5593 170946.5757 0 122013.7258 136772.2327 0 139132.4996 159579.1835 0 115312.1528 65970.83148 142798.8373 123215.0846 0 209190.0677 249717.4151 0 227732.1239 108435.8239 82755.89447 58785.31894 136673.6524 91641.56325 131010.7101 99896.60118 114969.0085 1192738.346 1059953.999 881355.7591 858114.6485 947059.8859 766866.1182 0 227894.6266 145338.7623 69334.19915 167723.9792 0 49009.54087 0 58989.89819 1812927.576 121969.6665 277494.8103 168416.1981 59308.54615 61273.14738 0 60253.60015 57247.04059 0 64309.37798 115194.0965 0 0 43220.84839 122595.2834 77262.99386 31753.3094 79903.40024 190474.0867 118737.4177 94549.52766 74786.40947 172630.4319 58300.9936 327639.489 0 0 0 93466.85057 68015.25856 383894.1912 88567.34217 860152.1648 814532.3187 772938.8951 655925.7004 800785.2323 798801.7494 0 0 59299.72359 189106.7529 579941.6925 57535.07111 76908.98277 72724.5877 0 463588.1069 184141.4613 84939.58053 126212.2186 73257.51387 153134.5167 62047.29142 0 116742.2719 0 0 0 28305.52773 79101.20903 251587.7231 1258554.242 146150.7182 134470.0525 174322.1145 74464.02286 0 0 132971.5829 77894.98024 108880.6302 56787.79767 190391.4356 157327.3176 42843.45662 54230.62065 658965.5091 645893.9677 647859.7984 1460032.836 195.1005_23.5 - - - - - 195.1005 23.5 4 195.138_182.2 727695.8804 642508.9829 668257.2958 526653.5412 726709.1187 721362.472 709120.92 597237.1481 288169.0267 426233.28 170185.4199 154132.3628 562571.1605 459546.8426 401080.7521 382647.3165 274079.3677 364531.2187 305000.3553 425732.5352 290182.131 411434.8462 233324.8211 433001.3882 421516.7064 350590.2182 132589.0631 348083.2728 276830.0119 347435.0201 335931.6984 366419.5971 204789.2746 294738.3098 404464.9213 442088.6626 304462.7911 260876.5975 316318.8893 210763.0029 439732.677 323896.3354 322353.8299 363425.4841 233496.0316 427929.2766 380702.5583 518031.3428 406821.5972 476103.7057 641199.6318 474506.2168 592008.1497 486559.5737 478966.3447 613993.0841 477476.6414 113325.0085 309042.356 440791.6149 420973.0378 423069.2015 687013.1666 473173.5344 598041.8142 564093.3442 573386.1923 364698.3123 246118.8562 224639.5826 384062.1273 351197.5014 140451.715 327783.7425 442158.5624 266662.6573 315441.6266 312209.7222 381119.3145 405232.3491 509701.7062 212943.5149 445207.8302 365651.4164 292096.3981 305618.5 341360.0699 450735.5013 285746.3628 318239.7273 409087.3474 252156.5128 301542.2751 435741.3275 445029.8509 368790.1728 364550.2735 278062.4824 190881.7968 184422.5417 548125.0601 222593.308 404610.8924 560326.9129 305674.2224 398652.3638 240720.4243 491230.741 289856.4007 398162.1421 278197.877 415468.7206 472748.7975 376326.8483 670683.4152 355940.6268 414024.3172 496207.659 520634.1248 398066.7239 293866.8815 578864.2981 383709.3544 428341.7102 306619.0665 395203.8872 682558.4535 429426.6177 531030.911 199478.1854 239692.1259 263193.5899 550912.3209 524678.4542 301401.7064 561658.0984 519203.7277 297730.8793 429009.9292 480279.5373 471687.234 350302.4931 181754.9183 189467.7405 257302.175 646334.5066 562319.4008 361618.2968 716315.5501 482905.1163 489052.1952 377793.6678 619760.0919 386606.0703 298311.2663 286231.6773 535226.3233 533115.1807 215709.3464 382195.0035 327457.3436 437491.4667 326602.7177 246776.8115 434243.7422 320702.3199 420955.3185 118001.0068 667154.0021 287533.1999 318705.5167 609805.0256 352306.6935 249739.904 382752.5904 191794.66 134846.8444 454416.1255 0 283271.5041 400002.7515 349622.881 305355.0578 468909.978 341311.6255 266306.9482 191768.3863 448071.5071 437110.9842 472375.6772 586662.0083 195.138_182.2 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 195.138 182.2 3;3;3;3;3;3;3;3;3 195.7599_32.9 0 0 0 0 0 0 0 709346.4749 1016045.467 0 0 716351.6337 931860.0452 574473.1516 0 856459.4303 0 341267.6885 781819.241 0 945272.5253 0 769369.2665 0 1025098.313 0 0 1372625.441 0 651638.8503 355286.4085 0 1597145.107 0 1174423.225 2027966.432 455434.8873 0 0 0 0 894024.7377 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 87757.13693 785743.4148 721407.5073 512664.5501 356024.6002 1141497.804 1327154.214 37718.27634 680085.6396 0 531959.9825 0 0 499730.1472 0 0 0 591836.8473 1001847.15 0 950677.6343 897311.2791 0 1313708.864 613019.4434 0 0 743179.9873 0 1055700.164 1163389.582 1067691.789 2380662.178 0 0 0 0 0 0 0 1069522.365 452723.4326 559724.9337 761160.0265 1071095.46 0 848678.7409 506007.1426 2103275.406 0 435560.3797 865255.6043 0 0 0 543322.4224 0 0 0 0 0 0 1100047.399 1193878.281 0 741394.6127 0 0 550516.0013 0 940845.5913 0 0 0 0 0 0 0 807062.5573 1236399.918 0 0 0 0 0 0 0 0 700063.0785 0 0 0 0 298802.9552 417084.7778 1557483.106 238051.6176 0 0 572748.7492 0 0 0 913593.3303 525190.425 0 0 1080913.555 1646776.846 0 0 0 948989.5594 1080138.422 1004357.94 657555.1904 0 990386.724 0 900276.9258 582342.7565 745137.622 0 941914.3243 1089569.136 0 0 0 0 195.7599_32.9 - - - - - 195.7599 32.9 4 195.8098_30.8 68067852.01 6363548.842 9633778.648 6751106.149 32112322.9 37442200.76 56478956.59 95144718.1 78522203.57 57233730.92 92293917.51 84414775.52 142892119.4 92376393.7 90192397.56 132849709.7 124866223.8 96922840.29 136622353.9 61610169.23 145749853.4 69468573.91 103540789.5 68042162.21 122935592.7 134766538.2 106941733.1 193177809.5 88544160.74 115961433.7 83898550.44 78311982.71 178757548 81199753.27 141529567.2 233565755.6 115210349.8 64076726.94 85279086.27 80452517.77 64533722.62 121409405.7 63766476.8 72982720.35 58183392.53 56807591.27 7289312.108 6141237.294 4913643.644 0 0 0 63686367.72 63864728.97 50773651.23 78567848.69 54031602.79 75612715.39 100495801.2 89883063.61 61696502.05 59747869.36 39878886.73 115540434.4 125958957 114722382.4 96781712.34 121690643.7 227070654.6 98957580.26 82124231.33 97941463.22 99285748.46 66913814.65 85514088.08 122486424.5 95489350.56 87217526.51 53470464.19 90288989.68 115750373.9 87160726.46 141537246.4 99152978.11 106112465.1 193116228.1 119409658.8 52449733.39 64824282.85 121760216 69934561.47 149071277.4 151957834.6 146030543.4 146670938.9 0 0 24707792.47 6243843.619 9806041.979 45883430.86 46402287.92 138099105.9 105535048.8 106206741.9 49380134.54 102343859.9 80007673.25 132893606.5 88318954.1 237711786.7 100902329.4 74329816.49 134690992.8 69282468.15 84145932.26 77429854.26 97779729.75 85049387.85 69534081.36 55274780.3 54256096.95 60650909.37 74738003.92 182832487.6 180768410.9 54136500.78 113131497 113958304 201942111.7 101586940.6 98698908.87 135503580.8 61293920.72 121359942.8 53248491.69 77667365.73 71292562.21 64689107.8 49333344.7 103541840.2 164583156.2 40966726.91 5947689.603 6337186.64 19516572.56 17845204 18537596.56 51204754.84 50393710.42 98211809.54 54599727.05 64734113.67 60529951.46 82174407.04 89400206.88 93319720.26 152144621.8 88746371.38 101948003.9 44524025.17 121311242.8 68612253.98 78678925.79 46140943.17 153679427.3 134641743.1 63303906.99 52270327.66 161844557.6 211667917.9 51314062.27 74277667.83 114169262.7 68994030.92 114800150.5 154442672.6 77541274.6 110465794.9 175878759.4 38814021.98 177201941.9 107513482.9 101962838.5 74809679.76 116319376.6 110120733.7 45453705.76 18558303.41 20822922.69 34844126.13 195.8098_30.8 - - - - - 195.8098 30.8 4 195.8545_22.3 1441864.736 1424243.779 2416920.693 1404658.229 1411297.551 1422065.567 26557659.89 52283645.71 0 0 46670080.26 44046161.52 94069360.66 0 89712575.43 140881610.4 84493993.39 103576406.2 153171188.7 33843763.38 0 0 109049037.4 0 0 0 50408214.29 0 0 1332160.956 38512969.32 34464616.46 0 44849807.81 187755502.2 0 0 49715270.24 31832346.56 0 23474931.45 0 1412842.341 0 1357869.38 0 1362073.631 1352634.51 1369647.837 0 0 0 0 0 47165652.77 71293020.97 57210630.68 68634278.31 98531692.22 92682409.24 57443712.12 0 0 0 120135042.4 102562059.3 91472223.43 0 197111531.8 85453016.74 0 97807543.49 76930360.54 70452854.16 0 0 0 80235452.92 0 0 106030056.3 76612404.82 0 91236910.03 95003348.86 164582757.2 0 0 0 0 59503563.3 129704164.3 167267237.8 125236959.9 0 0 0 0 0 0 36094216.05 0 0 88783703.01 93451603.89 0 86989799.58 0 114669570.5 0 0 106934270.7 0 113100738 0 76557680.97 70167625.44 0 76625677.53 0 0 0 0 0 160249948.7 170076353.9 0 101323160.3 0 178506112.1 0 85011013.79 0 53427920.51 100358550.7 0 65445868.06 0 0 0 76092932.79 0 0 0 0 20072379.28 20069709.55 20069739.06 20059159.56 20087421.4 0 20086668.83 20102623.91 43281078.36 0 51068872.03 0 144293422.5 20675847.84 20432363.15 20130891.96 140654831.3 20068332.75 80988255.68 20092641.65 20030489.2 80486811.92 20120121.79 20061128.36 115928399.9 0 20078155.21 44829814.13 141793516.8 20070469.89 20062380.9 172639610.4 20076084.67 74184618.34 112688222.9 20081478.1 133807431.8 20059154.51 20036722.97 49967813.82 63915326.1 20059373.53 20091692.78 20070362.71 20087931.66 20292849.93 195.8545_22.3 C13383 Iodoform M-2H Unique NA 195.8545 22.3 4 195.8597_32.8 0 0 0 0 0 0 0 1330416.115 0 0 1027394.316 0 0 0 0 0 768532.4991 0 676923.7342 0 0 0 0 0 0 0 0 0 0 802442.0894 1050273.582 469895.128 1390808.036 0 0 1074159.165 0 0 478718.9097 0 0 0 0 0 1427276.165 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1284789.062 450981.7061 0 0 0 1082708.841 0 0 1136139.851 0 0 1181797.904 0 408400.1448 0 0 0 1214981.329 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 588414.7764 0 600740.6442 0 0 610196.599 0 496728.2808 0 0 0 0 0 0 1014542.287 0 0 0 0 0 0 0 0 1118880.813 0 0 0 0 0 0 0 0 0 741544.9614 0 0 0 0 0 0 0 573199.3884 1644256.896 0 0 0 0 0 0 0 1321686.6 0 447183.3789 0 0 0 0 0 880292.8306 0 666216.2862 0 1129439.051 0 0 0 0 1161354.616 1661894.211 0 1001636.345 0 0 0 807126.0887 0 941728.8118 0 1144960.053 1180721.442 0 0 0 0 195.8597_32.8 - - - - - 195.8597 32.8 4 195.9048_179.7 136977535.1 79046927.88 102936242.4 98385721.31 127564315.7 129977955.5 187780905.8 178362851.4 74175154.57 133795927.9 127957868.7 95142593.59 88196154.39 96793169.44 104239979.2 81204883.31 88114104.26 98486287.33 52149655.34 28523974.72 59715235.64 91291123.01 94545039.03 52202600.55 66200637.11 54997406.93 110343939.8 73640503.82 81012561.06 67053100.16 80723539.23 80944976.37 112427818.9 77141921.74 22003974.56 42036860.53 76974521.66 104372655.1 111177217.9 51199284.43 106058673 71394898.63 74978094.58 47517875.51 46144653.06 70139607.07 78430582.54 78760541.49 76158440.61 78559496.56 67633832.78 56474508.52 105895605.5 109431942.1 116874144.9 140419258.6 138147655.4 69234582.81 7281071.09 0 136619659.5 131076203.9 115748891.1 127348464.3 79344187.55 128678856 83284540.96 118143521.4 111133670.6 118985415.9 0 78668291.14 128791316.1 66002485.24 108390928.7 105458297.3 111437736.9 46887564.12 110005474 106661344.2 109931883.8 111577252.7 102135493.2 107342848 113939149.4 107862341.4 116407196.2 114479587.2 120912085 75333907.96 121408697.1 83809132.25 104188116.3 105478453.5 72496054.52 71232863.04 77434997.6 64249087.84 42409026 60270210.97 91209202.32 90971041.97 89447766.37 112092287.6 108495442.5 116660127.6 57682890.29 103676344.8 48591577.57 89673253.31 0 108522144.9 89749514 99655585.03 106619125.4 105023649.2 113053728.5 110787490.8 115326821.6 85125066.38 0 0 61759467.8 117367878.2 0 121118616.3 135462947.3 120960926 113459642.7 124360635.4 127587420.9 125197455.3 111246503.7 121451549.1 121845591.7 134522523.3 130990710.6 134958825.5 122774620.7 126881290.6 125382383.2 124774805.6 87892474.22 84372164.74 84607252.45 81120865.03 75779092.85 57472213.14 74338943.72 99611954.32 105260177.4 124791594.3 129932102.6 130596464.1 127709746.5 89085140.02 102531765.1 94544324.7 84066535.16 130366866.7 130499422.7 136412025.3 99332511.35 117706950 84856867.42 128309051.7 129012712.8 145259856.5 0 74570066.28 119604144.2 77565614.46 59219932.9 115010469.7 45133682.88 122618792 108805732.9 38255521.81 116046157.6 53817492.58 79099493.02 104821503.3 86710529.07 62653254.31 125629199.1 65317115.47 123081204.2 98448358.2 72590954.66 67031911.3 100818868.8 195.9048_179.7 - - - - - 195.9048 179.7 4 195.9384_127.9 2246164.807 1167646.836 1119476.296 638197.3783 738927.2529 604295.7232 827011.4757 697782.3199 643956.3417 1003560.844 494137.4651 605534.4954 1035672.473 545263.3625 836511.9734 853462.801 699919.2019 776404.5354 635860.5231 640314.3515 1015383.154 557391.3845 959612.3039 698339.7674 698755.1985 811052.5507 901105.094 940919.2317 1123362.501 540694.5052 1014379.749 1132777.169 1135660.412 976991.3926 671251.8017 796838.5249 1174777.74 998093.8766 1122055.596 1184159.669 610647.0851 1021528.349 1029118.041 1018530.963 1342273.011 1124571.188 719432.5182 819258.5316 748125.1363 791067.304 325727.4328 487398.0216 816284.5203 792110.7903 637185.9379 697691.1579 736203.778 1157102.432 422619.5295 795524.0908 1202651.753 987835.7354 919970.3553 641804.4541 1100970.549 1507489.696 1357461.771 1377584.883 1132140.364 804613.7944 533213.938 879550.9542 856475.728 1177284.254 1226929.241 857084.2437 904220.9494 968998.3338 749743.9912 556464.5556 919094.137 1185342.657 933894.9525 893504.7218 818581.224 853521.0297 763111.767 1265660.454 1118137.856 805633.2798 898761.2932 1085679.376 1009707.592 1320610.014 391621.4139 752302.4896 679265.4644 584946.7968 716485.8333 584789.0722 961107.0987 963885.4061 939621.5642 416095.541 1062698.64 1213101.516 926932.6781 994966.07 942749.6642 672386.6831 1021286.374 1186519.821 957302.945 564995.262 1013974.119 1125954.819 721495.3405 1182377.163 948792.8086 1160528.321 878836.8293 867887.6844 891631.9252 805961.6716 1196304.474 1140105.52 1314684.471 1146819.313 935918.8504 1059432.531 1130029.903 1276116.178 802691.4286 962666.8558 1161070.5 886441.1618 904481.08 1368718.527 1228981.464 1001251.843 1339879.079 1370412.159 390011.1876 691066.8808 927405.5341 752085.3566 527590.1226 559723.6738 940533.5029 1102580.505 1020954.215 905675.6357 1296968.237 1172762.991 1231650.477 1150197.99 1080956.454 946232.3991 1283752.904 1226407.296 503092.4221 805948.0107 1076129.36 555059.3448 1193382.394 1151325.11 1292188.217 1622959.036 1180085.546 866711.9462 834895.4141 972386.737 1356510.639 1021194.639 918133.6601 930202.7243 1038772.973 1278467.303 624015.2442 1170278.168 1168576.717 1256914.795 1079878.802 1018305.298 986803.1252 1298498.545 1312959.082 893878.511 723562.6843 863594.4149 951660.8185 195.9384_127.9 C20317 S-(12-Dichlorovinyl)-L-cysteine;DCVC M-H2O-H Unique NA 195.9384 127.9 4 195.9548_151.5 878662.2421 386350.3313 399812.6299 395313.2999 514209.5043 542183.1698 739476.8289 688980.0638 580632.8586 536623.6181 208220.9689 371408.1199 332039.381 362113.095 390153.6816 266616.6569 337013.851 548354.2531 401859.7788 319433.9914 435780.0231 350285.9024 183329.499 348607.457 393321.4406 338403.5795 297461.2384 324914.8311 376179.9144 246434.8404 424856.1063 385125.9935 391534.4874 355140.0736 361934.0013 255881.5532 419614.2706 330939.0066 345743.233 427969.5318 440089.2653 352710.6776 394634.8472 379621.8907 367992.7527 306539.0883 259890.2876 294113.9077 259499.1177 348223.2053 304398.0813 204713.6796 344927.5378 420941.3673 222280.3744 385031.758 503528.3123 365152.9051 358906.7094 270231.7003 450936.5134 493444.333 222735.862 245440.8005 395127.4253 509826.0726 269682.0213 549365.1445 242315.812 370772.0748 486892.5309 510248.7307 599627.2533 546650.7823 0 0 492177.2181 0 510449.8328 0 279913.1317 0 478798.4307 358615.5411 524087.1308 0 536929.8179 539356.1057 558924.8834 0 0 0 387471.1088 328190.0022 0 258847.9485 290642.0127 334274.4496 267775.0825 192538.9916 270494.8053 430961.286 392227.8386 385501.7454 464063.8329 478239.6478 460410.2358 449595.5175 318011.0676 269968.3044 238595.2332 229248.6901 179421.1421 455300.5181 320633.6447 267374.8001 174327.379 458286.1504 405649.8886 553735.621 372406.5869 589293.0448 501415.2597 377637.5594 489236.6028 485415.3054 569287.4291 492718.5996 488228.9829 469498.3148 529327.9615 446291.1483 348197.1186 448353.7199 464134.3876 558562.0564 508386.3443 482570.0733 356777.1332 575689.4672 486409.4525 474178.3227 247639.3485 227947.8606 232491.3683 353508.1208 318974.9909 357074.9215 399674.2167 345824.1012 476810.4954 422355.0482 513581.9075 550186.9738 516784.5457 353365.2176 460194.5416 397096.8203 541091.584 422386.519 390302.3332 574402.4898 283898.1865 256235.0094 274215.1272 537967.6228 548023.1939 429015.3026 582234.8718 400131.8282 473834.8967 304198.1537 337819.2719 416681.629 440277.0413 287359.335 130995.8945 198493.1088 552246.3861 279694.2622 339480.1608 475032.3937 351746.3968 418168.465 423545.8015 441788.6043 229432.4631 209996.0168 422267.2189 420065.0639 381832.8275 195.9548_151.5 - - - - - 195.9548 151.5 4 195.9751_21 4984681.649 2182883.165 2247678.871 2252858.374 5271700.852 5460950.351 5333987.337 5592810.243 5608075.661 5577792.717 5558369.669 4557437.579 4385594.966 5441779.621 5351406.142 5219831.938 4764175.687 5172054.596 5453892.594 5079158.277 5442317.627 5884221.688 4654547.373 5263008.986 5378095.34 5020774.38 4917112.146 5122443.266 6220251.22 5688191.607 5695563.995 5398619.939 5469639.493 5632962.538 6031672.866 4931867.139 5045774.306 5596507.164 5397749.254 5202005.543 5806721.542 5463585.56 5610600.204 5637104.164 5067949.359 5174788.894 2502377.516 2280626.649 2020938.166 3504238.955 3367130.166 3295385.872 6468360.398 5453267.311 5056546.778 6771187.269 4924524.506 5048066.451 5200354.667 4478595.042 4892983.204 5319508.192 4414609.469 4747701.154 4501483.531 4806266.754 6245103.952 4441875.822 7423283.46 4636530.173 6927004.597 6478447.31 5449038.423 4864150.33 6204856.58 4956090.998 5860074.277 5323702.535 4748281.703 4834273.187 5667107.835 5428485.562 4700788.028 4921172.918 5701116.708 4267641.668 6179801.109 5052624.237 5825601.924 4716126.986 5397890.651 5466789.776 4470338.537 4565618.319 3783916.09 3844973.491 4003066.474 3296093.263 3391001.271 3559493.792 6931748.239 5261556.636 4950403.323 7087842.7 4953357.727 5646999.762 5529444.519 6417217.044 5481159.733 3408011.961 4970737.979 5932703.854 5218475.778 4990726.876 5233547.627 6383010.257 6463237.274 5886740.833 4701738.07 4974337.133 4957256.706 4567515.809 4892983.475 5809712.924 4558900.222 4847231.333 4685121.579 4999149.539 4949626.199 4266180.306 5122322.118 4788236.36 4925336.608 6735523.566 5692201.11 5228973.415 5116176.121 4904968.962 5389464.614 5446424.702 4374268.926 4300699.864 3720186.267 3398169.931 2963884.544 3446187.756 3189169.533 3099898.604 7173722.332 5606667.565 5546830.06 7140159.813 6086958.359 5016226.665 4834297.084 5138782.221 5740983.431 5125447.847 4892417.651 5286609.702 6318465.062 5659875.933 5447834.893 5229755.849 5571913.942 4648865.874 4832563.944 4424020.712 4648736.748 5032623.246 4462966.765 4644187.379 4631212.889 4866726.434 4999240.424 4864930.45 5126258.937 5025535.049 5817780.91 4788875.079 4908450.42 5880976.925 5178500.577 4984310.874 5685419.367 4932255.805 4785839.384 3596956.174 3319791.798 3105869.344 5072948.937 195.9751_21 - - - - - 195.9751 21 4 196.0222_201.1 0 88489.61573 3127.558296 66189.17844 457003.9479 412732.5291 156123.0274 163086.0714 393164.4583 289087.9787 149015.9815 1197028.371 130801.3561 259815.8616 277898.3592 557997.2317 599478.856 235957.9581 296690.5036 316650.8555 405807.9144 248633.3667 322282.2594 413661.0932 847260.4131 572190.8135 221022.7772 295809.2204 364298.2237 77947.68111 114869.8199 245313.1182 338385.4321 287891.273 180990.4557 40409.594 243619.2064 426842.1278 258147.4254 121675.6924 247087.127 306105.4665 516436.5898 226515.5765 987575.7239 896332.0403 243946.2873 195291.3373 365195.699 284153.3541 0 424323.4108 225583.2336 393529.2044 113522.777 428774.6032 404253.169 683841.3385 399277.8945 527923.8411 834803.2802 502948.8743 711870.9679 423800.6432 155476.7337 148974.347 112315.7668 301788.1039 144764.6004 346910.8731 112838.5344 145123.9209 417799.9906 606347.2964 312555.888 224486.4297 266935.7666 240090.5804 383163.2457 173649.1497 366833.4429 139023.3597 169732.9942 176930.3595 214932.8859 289526.0722 211982.9521 74954.10166 87003.82751 187780.5244 222391.6349 501517.2888 831606.204 831339.781 0 360591.5635 733002.958 708244.7799 632865.02 0 237876.0318 280503.7605 110987.1854 0 125317.2814 184255.4636 273514.8192 177557.5596 209984.5917 228426.0943 526813.8975 637577.1687 282939.1166 326983.7961 285125.2693 377611.6741 253588.8919 322460.3492 234053.4133 278067.0549 552933.0244 656248.982 232669.7496 203365.4071 737540.1258 747985.5275 213514.8235 311375.7453 324689.2354 691640.3653 407359.0948 576536.7263 234461.855 169109.3838 449294.9916 180850.7332 180424.7483 111689.5882 140675.0042 173471.3433 753936.721 811364.6135 241767.6985 0 39555.99514 375653.544 158980.7814 243741.6538 960173.8076 800545.7987 321388.6077 170364.2156 51782.31994 390729.4609 487255.4564 377574.6938 0 173072.0362 245937.0266 254854.5706 425297.9803 380826.7254 256304.0355 208678.6858 378397.363 294799.0271 218594.1266 711894.4525 648602.9181 246203.3088 190033.1044 106504.1183 455771.682 401115.7925 411785.8761 139219.2496 374174.9628 117441.2783 339031.5278 371626.7528 280560.0729 65329.36371 176600.9379 295873.6851 221396.1783 306298.3973 246855.5151 437430.4988 495713.4915 102726.9336 243236.6174 196.0222_201.1 C15996;C16759;C20204 7-Cyano-7-carbaguanine;7-Cyano-7-deazaguanine;S-Allyl-L-cysteine;Entadamide A M+Na-2H;M+Cl;M+Cl Multiple NA;InChIKey=ZFAHNWWNDFHPOH-UHFFFAOYNA-N;NA 196.0222 201.1 4;4;4 196.0246_19.7 42430.40682 2569608.501 835442.689 903168.8939 10106540.33 9821679.944 66684.24496 84302.39874 782793.2955 18281.79327 100706.6738 30069848.15 3814626.943 334917.9936 371505.212 82896.71338 1985669.621 987377.5957 1385211.729 536650.1786 49341.78925 0 3251992.058 306628.0472 9243394.557 8307189.082 1912334.321 1852164.107 34758.81267 1398247.279 427213.9027 407173.3729 103795.184 1395968.854 17552.71651 517110.4987 1394279.687 67531.23093 22401.12019 950382.0674 0 685160.2409 2131853.019 30518.30929 9528765.789 9019985.912 1723188.728 1441821.603 1683989.056 6018646.537 0 0 11852358.09 12940859.15 0 0 58510.34086 0 0 2273792.549 0 168257.6858 0 0 103029.0853 127136.7151 125114.4652 90458.06863 88666.21677 1736892.97 129699.1468 0 9650855.597 9901280.324 2279165.12 194060.1734 283251.062 0 31306.36479 0 0 322123.563 75868.68189 5709687.585 16244.24431 8221480.09 0 0 44065.69897 0 0 0 17761599.61 17456679.79 0 0 5577495.236 4621485.609 2835742.792 1902356.441 11260098.62 10873321.47 0 0 4957610.975 0 0 0 0 5120879.912 1715892.066 0 0 0 0 0 0 0 1343877.097 2909190.459 9389714.025 9009099.792 0 1323102.997 0 5627026.706 1810763.745 0 7555949.696 3167642.072 0 0 6917154.021 0 4163065.54 0 0 0 0 1753443.525 17490000.75 16928666.89 0 0 4350932.106 4986012.348 2606422.835 2394541.651 9998420.949 10933127.86 1586431.47 0 0 0 0 0 0 2329609.733 3965877.089 2757161.203 2829512.08 0 0 0 2252588.028 0 3839769.543 9268970.995 8739160.717 0 0 7122875.932 0 0 0 0 0 0 0 0 0 5009450.177 0 0 0 19067407.76 18773600.14 2258070.743 3136325.831 4680418.684 0 196.0246_19.7 C04604;C06661;C15771 3-Hydroxy-2-methylpyridine-45-dicarboxylate;Clavulanate-9-aldehyde;TRIBOA;247-Trihydroxy-2H-14-benzoxazin-3(4H)-one M-H;M-H;M-H Multiple InChIKey=LVJJEIJOKPHQOU-UHFFFAOYSA-N;NA;NA 196.0246 19.7 3;3;3 196.0394_39.3 5918144.66 3387248.062 3031565.201 2929345.306 9062991.624 8986084.126 3841638.155 3678546.854 4156478.071 4689544.446 4685181.324 3433542.107 3762397.495 4872773.784 3874703.685 4326981.948 4357459.365 4597177.686 3650587.198 4665585.253 5297075.581 6168388.204 6097993.014 5501898.887 8371213.88 8252518.655 4325013.313 4703134.376 5389579.311 4492513.185 4957637.693 5408283.831 4984213.95 5175056.339 5512744.745 4542267.595 5728873.07 6187253.664 4962371.257 5861200.251 5759914.554 6680705.779 6164338.246 5567404.865 8301783.085 8554251.149 3324074.934 3198946.158 3329808.692 5120442.942 9668576.129 10794169.49 5873423.084 6346532.758 4327002.981 4102187.369 4394732.642 4122698.556 4418471.457 4306813.323 4359797.818 4461935.283 4942766.267 4231286.926 4282467.469 4176076.139 4220662.177 4806997.987 3805840.791 4761985.982 4494593.531 4875703.116 5674096.812 5685422.158 4346500.745 5084044.07 4368513.453 4494072.072 4650159.105 3666865.915 4651459.488 5122570.358 4523814.551 4641214.531 4668471.56 4742178.05 3819639.257 4744365.662 5255546.647 5540184.702 5652507.412 5191441.812 6731753.09 6797194.812 9716375.049 9882189.931 4427889.381 3346241.449 7916970.033 6201521.398 7266741.609 6887570.976 3080455.182 3868047.316 3754151.695 4300612.706 3916421.308 5125327.071 4356579.956 4666761.889 3148276.295 3437928.344 4874742.153 3987126.394 3659038.982 4267580.969 4309421.292 4203475.371 3815296.841 4248151.926 6222325.219 6233760.993 5229176.064 5222765.689 4001643.597 3921473.592 4124043.277 4958283.283 5096553.158 3915977.727 5545293.735 4705293.199 5454010.56 5623533.212 6777263.404 5158392.181 5979029.493 7336656.406 7903506.857 9963261.66 7898979.269 7414741.07 5612233.247 6383346.593 2931402.622 2906471.462 2531348.099 2470912.356 5082632.824 5306850.752 5330944.187 3998888.084 3908537.308 4864735.412 5690181.432 4866546.634 4998017.498 4561436.771 4080137.294 3262862.123 7054138.199 6171403.217 6134506.495 5595644.814 4077336.162 5705239.366 4299123.448 5410076.164 5427813.672 5912101.375 5675450.12 5922910.045 4109640.085 4882100.844 7418299.623 8053852.152 6518107.775 4059066.44 11475194.09 5177344.38 5685247.74 5093451.535 5165034.198 5765760.2 6246393.219 6625411.741 6635868.948 3581016.276 3825139.682 3810802.115 4748522.26 196.0394_39.3 C13734;C17942 2-Amino-5-phosphopentanoic acid;FR 900098;(3-(Acetylhydroxyamino)propyl)phosphonic acid M-H;M-H Multiple NA;NA 196.0394 39.3 3;3 196.0534_21 0 0 2054366.393 555785.7476 2359526.106 2369594.508 0 0 4323350.558 0 472233.7532 1497376.495 1044621.531 802374.1407 0 620403.2178 390492.3128 0 0 0 318370.9511 0 175445.1199 182607.7057 1445639.344 1672039.841 2195574.189 2635229.276 199436.8596 1512132.499 0 791176.185 1185604.474 232141.4449 702443.1568 2451426.856 4087880.03 603014.8105 0 954695.4287 0 1530339.764 151028.5316 627148.3198 1907518.194 2054042.118 448906.6734 0 618006.9436 400333.9371 163325.9637 0 202630.0936 0 488058.3935 190107.489 256229.0718 393602.3601 490576.5346 3714180.114 179299.2153 442437.9976 992421.8023 297256.9165 282890.4814 107528.438 134730.3685 834094.2118 3522743.472 1338017.911 130311.5563 2532400.264 93456.39374 76415.77417 2648733.99 1035056.463 315574.8386 325044.6795 655036.4638 1106717.313 450227.5585 297834.7055 997274.6936 2063757.353 341990.1181 2053070.267 673571.2913 525775.8156 393260.2447 1121600.407 365219.6487 1161507.797 791842.4196 835735.6152 0 0 383571.3533 479162.08 0 429286.1496 482778.142 417364.055 1004967.965 675039.4414 949400.6307 469654.5794 615665.7256 535955.7534 623620.8483 8713145.941 882309.2295 453490.7695 1061171.251 594132.9559 639626.4962 512756.4533 555130.6652 696524.0241 480624.6902 615990.9876 434464.4989 0 455665.9832 606822.4473 954801.6504 768401.6727 573481.347 755556.5452 1226658.867 913792.0231 856377.6512 735589.4631 1174052.698 642728.5316 1933365.102 511154.4313 568512.2612 557917.1538 491362.4154 689755.6995 694061.826 676866.2712 431545.0104 0 549423.2309 0 0 0 0 0 539132.3084 0 169560.9715 589232.3044 1216227.137 658372.1593 0 373725.0122 76822.762 1429132.298 1665091.446 1234029.592 2526483.997 446981.923 335201.5675 1975899.434 0 0 0 102674.0611 1016804.573 118610.1172 0 2519242.553 2121717.168 3556113.175 834558.5178 37545.28609 1180856.29 2662924.755 1259721.546 1811340.709 461919.9742 3522822.966 2804780.966 921623.5767 867950.891 0 0 208483.1607 321713.6348 196.0534_21 C00257 D-Gluconic acid;D-Gluconate;D-gluco-Hexonic acid M_[-0] Unique InChIKey=RGHNJXZEOKUKBD-SQOUGZDYSA-N 196.0534 21 1 196.0717_21.6 0 0 0 0 4127706.785 3478073.936 0 0 11779427.66 2697233.263 0 1819751.588 697556.1063 2635744.613 0 0 960034.5899 0 3851029.955 0 0 0 348079.8692 0 2971732.317 2991468.315 0 0 0 4051173.951 1217291.662 0 4791776.195 0 0 0 4590305.097 0 0 0 0 0 0 0 2977629.71 2775890.705 2544608.466 1565911.703 0 0 0 0 1569180.467 1862316.487 0 0 0 0 0 5469167.572 0 0 202542.7701 0 0 6337495.212 563747.5858 0 2390922.697 0 0 11860364.77 1384764.324 1289762.128 270858.6255 0 846430.6385 0 0 0 0 231031.0759 1257182.636 348076.9539 0 0 318904.8229 1512884.249 1884047.913 3615683.572 0 0 3533021.603 3004291.863 0 0 0 0 0 0 722609.809 658282.5887 739833.8158 657670.2092 674905.2705 369926.4178 2122109.28 495326.8246 694998.5122 20492981.9 554305.2872 520911.6541 360285.3887 672082.1834 494673.9123 378984.1949 436548.5697 499235.8763 505950.6439 560613.6734 820756.5206 757784.6067 707168.3704 741934.6811 679551.4587 774406.2357 423401.01 546899.531 662174.4446 1016043.115 775450.2638 523539.271 579019.4499 560779.8406 897064.9721 482720.5803 539877.8719 350331.6775 460805.2902 513289.8981 1029725.673 908004.9827 1142829.798 0 355440.9229 0 0 7064194.261 1396998.587 2231658.056 0 1148671.807 0 0 0 0 1135810.18 897271.8402 963447.2363 837672.0092 643914.1855 1905276.808 1860079.921 0 0 5290235.167 0 1192925.278 1234388.319 2559365.35 332196.3665 1194461.197 846628.3823 1685786.283 187313.2655 0 685668.7536 0 0 0 2362244.837 0 0 0 903600.4167 4324042.802 4869780.959 0 0 0 0 196.0717_21.6 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-H;M-H;M-H Multiple InChIKey=KBOJOGQFRVVWBH-UHFFFAOYSA-N;NA;NA 196.0717 21.6 3;3;3 196.0719_197.1 429996.8255 168358.7036 0 617561.1744 515243.9491 784652.9132 394459.3388 202914.9841 499923.9399 365247.2069 278737.1054 618609.6126 614931.8336 541094.0068 455529.2756 322897.4093 405306.9949 362056.8597 494302.7765 411945.5176 614543.6642 654810.8564 673348.4862 914729.6476 687245.8415 548796.8242 679125.6785 461739.353 484706.0472 495980.7215 641655.9069 752141.8165 346643.6138 427465.637 499254.4744 467235.2493 327817.0769 693989.652 710855.3622 385915.0118 465002.9577 667911.2593 870992.0806 705144.1333 664384.7522 844936.5214 0 237655.994 0 364016.0641 383878.7938 0 1107431.894 955862.8613 808584.5617 1017336.676 739451.0917 561580.1126 665849.3525 610920.4235 588850.7968 906616.4051 596005.7375 774500.8828 640446.901 301954.5095 327893.8359 503362.6609 432667.4625 530343.9052 332214.1035 373207.5852 340964.9015 479736.2282 236851.8672 492938.2309 516129.8474 479137.9869 476905.4931 372814.1176 474367.9717 491546.1629 312443.2594 360149.6461 460116.6674 0 359135.6221 416265.5412 438373.8912 383135.8325 573620.0896 260151.1212 288095.1961 234540.9424 0 0 0 0 0 0 590376.6611 680663.6393 611165.7333 886823.4974 485348.5474 377971.9021 537761.1879 551248.6482 457129.855 851049.377 410826.4047 335842.8449 415974.6151 240896.2154 658320.4942 333161.6382 374082.5017 480055.4565 521695.221 246444.9563 366725.5052 400359.7951 708680.9662 644334.9384 560376.4883 499488.1535 729320.7564 520131.6116 365246.9902 473976.7096 537410.9071 154772.6267 634004.7732 661405.1658 220144.1886 409122.683 353545.7784 496719.6517 477541.1375 394146.0709 540309.6181 548964.6708 553492.0957 0 611172.8856 0 587370.1539 584914.2279 861273.8311 458686.3917 347480.9205 477462.5432 790097.5909 478613.7174 634311.353 162741.7303 891287.3863 599016.113 173688.3871 599332.7843 434371.6086 372181.2879 553204.1016 338343.0644 607708.6602 649894.8663 450939.9206 420048.5458 528708.5041 459923.2149 261591.4391 614584.2029 456030.9463 502278.4218 463081.3966 455467.1728 827803.1432 185113.4966 127984.3394 451158.4731 620314.8063 537242.2234 355913.5675 607146.5275 549457.2065 372600.3443 623601.9536 0 0 237217.2596 0 196.0719_197.1 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-H;M-H;M-H Multiple InChIKey=KBOJOGQFRVVWBH-UHFFFAOYSA-N;NA;NA 196.0719 197.1 3;3;3 196.1414_104.2 611739.1758 596367.5533 485270.866 473922.4855 0 674725.7821 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 73405.68216 0 0 0 0 0 0 0 0 0 0 464240.4531 431292.2976 465968.4005 384781.2415 553816.032 532029.5875 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 452440.3563 477513.9513 364927.1257 298164.5664 422052.1708 419279.0093 0 0 0 498034.3891 0 85869.17642 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326047.9792 350929.7181 309322.0937 339673.2593 414876.5845 416966.2983 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 437187.8186 425423.6174 366669.8658 614329.5314 196.1414_104.2 - - - - - 196.1414 104.2 4 196.8104_33.1 1308896.44 0 0 0 1741953.722 638622.9584 876134.4269 1357161.43 1492451.523 812278.1161 1546590.073 1208795.235 2311902.78 1504623.874 1312185.721 2417635.839 1999557.319 1659760.854 2375384.704 1006629.533 2438691.26 1147350.012 1845790.646 1070823.255 2610513.088 2602802.392 1886854.726 3638327.425 1881008.082 2240305.05 1189992.664 1845773.517 3539135.679 1380130.115 2780998.052 4902533.058 2058218.154 1125817.159 1387914.764 1505531.703 1075597.851 2282666.572 956561.9375 1391661.358 1576864.072 1038093.85 0 0 0 0 0 0 1008143.971 1341985.635 968948.4124 1384146.753 1033682.059 1390325.785 1573854.046 1641439.98 898678.6 1119631.548 871541.0429 2336855.002 2397630.153 2130774.73 1731759.159 2187926.924 4749461.155 2087690.775 1591153.709 1597111.756 1431474.731 1102127.142 1221721.919 2334991.804 1657158.126 1609788.259 877926.9539 1688637.59 1893067.955 1589488.842 2587059.612 1727978.05 2090844.406 3659590.034 2131036.749 1052750.885 1341976.232 2086629.449 1209861.393 3066030.72 3225732.352 3096443.301 2180673.743 648466.0831 2108491.79 1138808.792 0 0 1002484.234 970741.055 2879688.299 1775288.729 1874931.231 1091932.379 1865461.529 1331865.728 2322248.55 1612964.417 5161626.395 1988658.777 1407217.935 2405186.688 1208323.485 1511539.495 1387347.869 1953879.971 1525989.342 1239886.738 1289295.316 957365.8103 1013092.915 1480910.205 3257268.081 3652222.74 1251211.16 1999512.421 1790977.917 3743706.522 2312134.087 1585216.248 2517712.528 834098.5731 2359756.283 1032175.6 1268782.469 1501804.692 1065634.84 1168481.01 2551885.529 3355848.197 1000451.239 0 253058.8502 0 0 0 1210181.202 945145.0405 2030128.755 834739.1971 1178670.14 912552.5884 1294476.92 1537275.578 1557976.63 3030683.348 1584751.655 1805203.114 687518.3131 2355546.198 1643556.144 1451561.951 1010311.898 2711510.085 2573730.134 899546.5347 936313.4506 2932015.685 3969559.416 818224.6406 1276692.013 2171184.016 1633771.968 2460844.454 2717096.796 1492847.281 3351577.776 3386715.176 650338.7987 3379753.726 1889178.236 1957628.189 1417867.231 2277193.173 2235477.552 0 0 226516.0787 877792.4017 196.8104_33.1 - - - - - 196.8104 33.1 4 196.8681_175.1 597105.4893 261820.4091 273077.3763 230269.8388 1054204.732 1135567.681 1998359.143 1483383.705 1986952.853 1619420.041 1409723.725 1355086.848 1257019.451 1949488.096 1539902.667 1680811.6 1778830.318 641385.7783 624954.4774 1084298.777 585797.9108 688400.6252 494013.0811 1037821.144 506988.3227 513621.1131 779986.1003 929512.8703 820550.7054 353084.251 1271682.832 1217472.095 1062100.681 1211714.958 1173661.796 449595.0597 1085173.465 771540.5739 1028579.552 710888.8676 896527.7968 1084525.562 679483.7566 1165982.78 780260.9856 857482.8842 234357.7672 184132.9634 150525.4863 183580.8051 0 0 432075.4901 479801.46 758371.9245 1311686.81 1620021.761 1791572.639 1841081.883 1984157.705 2057302.624 1882125.352 1800850.091 739713.4248 321960.0677 738871.5746 842007.2839 822459.1587 965425.3485 1046335.507 1086410.396 917605.8397 965939.5611 811711.9896 1074856.328 1154710.15 1222278.188 1149417.909 1268648.85 1269340.837 1209152.063 1354971.693 1281448.595 1037850.119 1058377.385 1023089.577 966053.4674 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611663.5853 667183.8462 685621.3714 597706.5166 603705.9637 600180.3906 599914.1476 774940.0531 451204.531 425497.6341 426408.7942 619102.3844 196.9358_148 - - - - - 196.9358 148 4 196.9465_154.9 728607.9887 577848.2812 464661.5203 543414.8262 614274.6373 621192.4985 849089.8951 591971.0196 695466.6587 349100.5212 381090.1025 482612.7363 742940.002 710706.8808 586602.0873 596490.3254 667860.4282 593997.4489 218757.6415 538853.1496 441708.3399 580539.3793 595976.3492 605985.4362 463735.6264 680180.013 747770.641 503493.4322 880418.1235 686636.5852 693734.2459 350724.9806 228284.4383 544533.0467 404738.5323 610567.377 414959.8417 485820.3897 759930.3221 690066.7773 755825.1448 804893.8406 560594.5253 787899.0992 705211.573 678535.6577 403684.4207 492367.2301 592847.174 417674.488 294840.7115 255346.7035 655639.0514 663700.3897 665955.1252 696392.5494 781780.4007 775843.1814 797980.6191 736201.2417 894753.1911 793293.8558 382985.4381 437920.0558 674132.3998 874914.9061 537226.288 725086.7882 661929.7259 593612.7446 624460.4629 595050.6561 500328.8019 701322.4778 521492.4498 548467.2175 467227.8537 606687.5758 636841.1819 749551.6099 875849.5485 792764.2376 724162.6854 533941.3002 500495.9308 545739.3263 454078.8684 551144.2925 476381.1766 576457.1808 710044.8037 673954.3548 596893.5919 708040.0088 227595.3883 315195.0637 348295.6354 406950.9968 321293.5632 328105.0751 457691.3481 678324.7509 498900.5422 320966.8439 581146.6908 699944.1885 543702.3087 564227.3203 645731.5646 630462.2106 592276.9296 716999.6083 508696.4258 822324.5408 956122.645 887922.4122 542157.8477 661141.9944 702880.9765 657986.7233 596566.5032 552299.2161 534427.8357 534548.8056 620402.2708 449881.2479 759194.6571 738413.9667 676586.604 785133.4919 601904.2595 754823.99 577131.5614 779997.4639 486820.6391 475378.0901 745025.0906 711248.6777 634679.0682 752752.0868 573512.8515 774249.5492 468985.4492 438943.0195 485796.2484 427253.1376 309641.1923 340341.6564 377141.1767 535715.8035 558425.8006 804200.4996 708852.3197 802819.2665 681894.9195 715156.003 724528.8153 682159.3222 667792.3291 662279.0737 702860.8596 601389.7132 669901.9903 551578.2985 668832.9804 737614.1086 767870.5652 828856.9567 903190.542 456300.7372 604351.8021 618646.5085 874625.3175 620321.8932 452833.753 556390.6504 343711.3314 707312.6117 829044.0682 454474.1064 487852.5169 499690.0295 698963.4912 403067.1005 658585.4983 637054.8875 441678.5162 490409.5219 382503.742 385158.3342 473866.4193 196.9465_154.9 - - - - - 196.9465 154.9 4 196.9622_26.4 0 0 0 0 1241028.687 1573601.919 1902399.678 3313495.832 689921.7027 657389.5213 1336912.112 803395.3122 6826526.659 1577580.092 2056337.681 3024384.989 3040945.291 2136303.097 2670745.628 502047.6943 1287865.886 1695622.308 734321.4589 1181612.951 1380483.537 969982.6755 1927654.44 1863402.031 1309114.893 965619.2121 1032349.431 834522.2326 3134615.379 1273073.438 931025.5406 1207799.334 902985.8274 463628.127 845206.6413 0 2439964.325 1699518.022 997222.5018 997374.4919 0 0 0 0 0 183741.7325 187929.6958 0 332691.446 844383.6454 699499.3521 888006.184 1467635.618 1126812.823 1776864.246 522023.9144 549067.1959 1125901.202 619077.1512 3660596.986 1885619.491 2760561.608 927619.7885 1795037.192 0 1532598.866 1127852.792 1283985.166 0 4631932.553 846481.1574 974534.8311 1440342.543 2359437.226 1416207.033 722725.4378 1696288.278 0 1679992.078 1277580.757 1075331.204 1644584.481 2817275.71 2560724.006 4516988.801 2908327.627 793850.6771 1177229.681 0 0 0 0 0 0 0 0 0 0 1012609.214 2479947.522 2061154.311 296040.9972 1483599.921 3226086.436 4794267.587 0 1158112.334 489226.2379 1204407.721 1033696.243 1124235.764 1186376.908 1529025.787 609916.6833 2729053.449 762593.2557 0 566902.7693 1813451.485 1165942.122 1634926.996 1464622.659 2009363.955 1775466.681 1200696.397 2181023.519 1574560.905 1836298.836 1357868.704 1090511.821 1183541.653 1167665.821 2414344.045 2206012.143 1078363.886 0 0 0 0 0 0 0 0 778257.2958 0 0 1276644.184 0 2091687.083 4605058.649 1576513.215 1089527.914 1261483.417 1208589.461 1628424.58 1530899.323 1282927.707 1727257.066 1189718.908 1418477.611 0 1949273.377 2770455.389 0 0 1465084.273 2585162.152 1087727.505 620259.0198 674667.9584 783841.3929 1123628.989 2105826.047 1316349.339 1525000.013 3647430.864 1154092.67 1424850.872 977455.3494 0 1318053.601 0 1730440.869 0 0 0 0 196.9622_26.4 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+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;NA;NA;NA 196.9622 26.4 4;4;4;4;4 196.9944_75.6 80640.84373 453943.0859 0 297962.5736 897602.9642 923057.8905 151464.7247 90190.00624 270449.0248 269248.4368 252330.9247 155930.2273 153537.7579 347282.7505 151882.0333 225188.7505 278562.8257 194277.2886 115970.6735 166677.576 446459.3009 525297.3091 514163.5746 345329.5059 1018242.689 1095157.775 305397.8727 313137.2968 300428.2973 180584.1612 245678.9049 306859.6539 289363.3137 314240.913 349836.7395 234638.9899 329327.3708 420888.4889 73926.9782 281550.3352 281179.2608 379958.6174 314024.1527 307975.8794 912233.9852 788474.3533 0 0 0 320332.6147 350474.1263 301956.0501 433930.9054 592225.8316 250213.5133 374020.2473 420403.2019 367526.0615 333294.7244 312207.196 0 123793.3904 344222.4903 245524.5728 319660.0514 352860.7653 310514.4716 256009.9414 0 117155.9379 204152.108 265857.1222 526426.7217 374024.9446 218673.9241 667468.7978 0 136082.2963 0 933156.4973 212414.6016 285149.227 295574.1717 138254.569 343583.6619 340119.6406 291737.3582 268690.4286 249457.6803 528739.6989 370426.4107 366839.4064 568519.1494 289186.3149 295844.9051 314710.8396 228295.636 361333.2337 237053.9319 257930.7607 462512.3212 436448.4946 161214.6758 227728.2247 233370.0442 339396.9575 1368923.854 176884.2175 194981.0536 208782.6133 186234.9483 297305.8186 379541.3236 212647.4152 249293.204 225230.9317 809828.1283 219912.3907 307622.3273 229174.6934 485495.3639 448769.2627 252572.9935 310461.8357 250830.1298 264928.5918 221180.1431 387688.552 344611.3459 217231.4781 418444.99 267805.2975 327719.7031 276347.4938 454204.1299 326748.5148 281461.7877 422644.2297 468239.0182 547791.2436 428373.632 362989.5291 275644.1263 281719.8018 193078.9177 384260.0814 0 418092.9304 352918.8053 382931.7446 184462.7706 237364.8844 207937.4831 250352.3314 381297.9565 236283.1223 267596.5742 300076.798 136445.5726 133632.4072 431918.6392 456649.5915 356071.0878 381054.7638 244757.6679 403952.0856 280320.6905 345109.2736 352727.2641 322395.8068 199147.3404 263493.657 150957.2019 216931.9262 261718.1346 353827.9343 304375.8681 336203.3761 1555257.712 378659.73 381699.1785 216513.7945 315417.9267 343636.2818 262034.8078 285410.214 451659.3742 309766.9999 512866.0138 294887.6607 0 196.9944_75.6 C11497 2-Oxopropyl-CoM;2-(2-Oxopropylthio)ethanesulfonate M-H Unique NA 196.9944 75.6 3 197.0034_145.3 379227.7489 1018054.809 254250.4235 262332.6951 259309.7444 413276.2168 82420.31011 256540.8093 279151.9712 604810.1102 756860.2625 598337.3116 737807.9133 322605.6201 449180.8617 571540.6708 1790150.905 1279212.798 781518.4081 757825.3802 554937.9093 348216.1473 584128.0045 108362.4491 566451.868 493205.9867 59986.03925 1102785.874 687040.6435 652361.0284 642181.7719 469865.5618 326712.7953 89873.55702 462650.9999 516325.6515 520233.2935 314139.6128 741070.0208 289666.3773 648754.337 592799.2055 1064342.96 693297.8709 591122.9856 496622.579 306083.521 358249.6455 358660.5045 686284.5195 751947.1156 811388.4631 543576.0022 355733.1586 1079136.411 1058610.257 1464051.121 572403.6769 1264268.398 837541.5032 721248.3072 547059.9543 950294.9593 765552.693 270783.3696 115990.8766 474764.1799 636434.1536 556685.3074 406866.1117 156527.084 478216.14 261361.8662 492134.4984 180852.6158 398745.9677 693871.1115 373376.0699 693022.3989 536225.2519 740987.618 444648.3657 536356.3925 392244.4588 572769.6016 582881.7085 560410.6535 540052.1262 459919.3763 574548.4609 624614.5744 521358.239 667134.5484 666623.4701 283666.3515 574488.1786 324780.0008 214729.9143 237244.8305 178728.8163 412871.6172 365023.5126 355572.1552 442180.6458 438428.0614 564509.7637 560808.7907 511185.2571 511304.4055 419607.9249 890735.9825 956557.2085 674085.2855 1012190.363 503612.2564 666064.5936 755565.0868 315801.3675 269795.9339 314634.0672 819246.9504 416201.8736 396669.5011 710819.559 1310340.031 955458.33 779591.7719 816042.3307 510320.5465 1468027.612 984956.4034 882559.5719 769189.8818 519995.7494 525800.3993 729518.1877 584421.4057 0 696530.0104 477478.6503 554358.852 410352.6906 649544.8467 267267.8646 789684.2891 882519.5848 259862.3767 269470.8411 367137.7893 289074.5193 404622.9434 404989.4543 351788.7986 458133.3828 235557.4321 386992.1603 554677.1621 396604.9087 652655.0758 459671.5171 370675.1141 931470.1327 389259.7709 410889.0827 413197.466 378027.4905 548556.8294 515109.6471 338714.0661 523317.9543 1453426.226 621958.5716 462065.2866 1691273.611 957532.4385 749543.65 461486.492 490495.362 511155.5842 504708.4793 483016.8266 581039.0585 504355.1161 526146.9277 436831.4342 351760.1395 477168.3118 270625.4759 299080.074 442524.5402 1029804.364 197.0034_145.3 C15606;C17211 12-Dihydroxy-5-(methylthio)pent-1-en-3-one;2-Oxo-5-methylthiopentanoic acid;5-(Methylthio)-2-oxo-pentanoic acid M+Cl;M+Cl Multiple InChIKey=CILXJJLQPTUUSS-XQRVVYSFSA-N;NA 197.0034 145.3 4;4 197.0212_202.1 654811.9002 281752.2139 308787.6704 273393.5582 509823.2884 660671.0432 613673.2365 405574.8553 536501.905 641927.2838 689283.2913 750618.6598 594093.3122 786970.8778 678444.9927 843049.4578 796532.6094 733384.5974 632200.6056 439156.7324 927457.4815 848743.1098 654796.6576 834341.0391 1083174.427 1127616.923 944386.8282 1024396.548 857492.3569 566392.081 816241.8236 1082584.594 775418.8993 1126977.55 823325.2732 724565.806 1116868.174 1470715.936 1475514.358 1295255.208 1734873.027 1961254.624 1498318.907 2052785.293 1955774.096 1890423.666 533588.1204 607501.6204 353831.7036 287039.7365 327458.2194 147500.4925 719399.6697 563584.2701 1605099.831 1748358.734 1878352.94 1602889.585 1554703.471 1638192.271 1483940.62 1511220.575 1772371.669 1114589.26 1353446.345 1064057.062 873650.3997 786400.0382 1061095.333 942960.4748 676021.7602 927173.7964 678257.7919 493786.5595 783183.6706 874678.6243 842481.3337 636737.4095 589597.0175 747828.4917 1002973.475 1039541.756 895513.4112 745685.935 910034.7241 1016871.084 547126.2296 900500.2776 969071.0716 1016202.024 401792.4588 932843.5365 1067620.162 1072809.634 432345.4188 507162.2285 245777.6766 199880.381 327088.8365 257126.8715 520744.0892 523961.7687 985783.1354 945519.9593 905353.4117 682468.7785 944074.9466 933433.0604 1049715.63 1118879.307 1160102.882 963570.8467 1242233.168 1059963.4 1077085.28 1283116.827 1057273.498 1081951.53 1175298.569 1088840.601 0 915367.7033 0 1092701.326 1048018.255 1242837.955 966295.5738 456627.4117 1444930.787 1422840.142 1482571.996 1407127.468 1278500.732 1148603.111 1532419.05 844042.3937 924280.8225 1385296.298 1438996.719 1183914.2 1368118.5 1384644.423 611450.7672 655323.5321 400698.1588 223187.6089 358467.3551 176387.4889 611238.8724 657873.7331 592298.9274 350897.7291 383537.233 586881.7086 899316.65 885582.9088 326197.9349 390862.7383 562853.7174 886851.6905 1055054.358 1015805.561 1026412.566 869138.8087 689666.2163 899482.9858 892051.1656 144316.4337 828775.9931 1534624.779 1087225.537 1399382.176 1111676.366 1373144.448 1480697.788 1402209.347 990254.9783 1233837.921 1377793.238 1313267.048 1173172.983 1359826.546 1637606.844 1644116.012 1783960.035 1701433.778 1274194.277 406839.3217 338201.5682 441778.1897 828958.7471 197.0212_202.1 C18653 DNOC;46-Dinitro-o-cresol;24-Dinitro-6-methylphenol M-H Unique NA 197.0212 202.1 3 197.0422_24.8 16838188.19 14698817.42 13772041.85 13904866.12 2073553.137 2031005.76 0 2358924.924 2616937.716 2728682.083 2307217.999 2428101.517 1263084.205 2482049.693 3289118.312 3606628.441 3058346.388 2634794.955 2094823.324 1358056.718 4185546.042 2925929.175 2327204.296 2114746.599 2388828.561 1225434.302 2488374.912 3245404.413 3725362.197 2473441.665 200942.0101 0 3139027.447 2465503.897 1817285.638 1548859.701 1916904.906 2296935.008 1157593.357 931031.446 3072054.2 2043556.032 1148146.402 3014150.079 1384889.919 0 15237694.23 14285026.83 15206168.45 12787793.56 15183993.96 16331225.13 2228618.21 1996425.265 698778.8369 2070846.655 2340197.326 2191037.724 1872552.231 219227.3821 2674722.132 2223632.762 2777417.308 0 0 1639466.774 1963604.732 2491548.439 0 0 0 0 0 1511598.607 0 2480048.733 2853703.758 2313002.193 2244499.112 1090420.429 2320596.599 0 2593304.776 902057.3805 1790489.277 0 2908438.076 1958119.81 3586002.669 1265743.337 3309468.729 1961958.525 0 0 15338073.59 14414823.93 13326257.12 11949681.84 17478965.41 15872037.23 0 730314.3437 2607406.867 1888511.971 2478419.06 2032712.167 2760339.193 0 3931489.529 0 3304408.658 3472407.188 2452873.7 3555574.392 2756038.912 2740528.743 1784605.132 1775579.628 797837.4079 1831228.157 1094094.815 1499465.696 2081721.834 2147635.847 2538479.613 4189837.617 0 631843.8341 2357584.246 3695170.319 0 2991404.106 3460061.452 3802919.655 0 0 2110101.206 717778.9662 287786.7024 1123636.869 2399689.512 0 15978726.02 15706308.39 12799288.74 12097825.91 14650146.96 14279372.21 790231.534 1176240.807 2333269.683 1607012.803 1783321.418 305477.6175 0 290889.7442 827916.7529 3477413.415 3683886.127 2016916.779 0 4668778.388 2791051.017 2334857.014 1314996.293 2146387.585 1052926.886 1502430.988 1764024.678 1918626.186 3696746.554 1612310.86 1775171.302 2372524.899 1644693.689 2687170.259 1496126.606 2379387.014 1963209.793 1539368.445 2075931.452 2889512.059 1977390.16 2040528.683 3688562.092 1804912.806 972774.8754 14532754.47 15075757.97 12039277.64 16947971.25 197.0422_24.8 - - - - - 197.0422 24.8 4 197.0541_24.2 0 3723683.544 219262.7222 355564.7463 385406.4911 317006.7605 83005.53352 75114.26435 550126.8536 100722.8381 132645.4182 216914.9982 199482.9885 156066.0236 276551.0568 150280.3671 103449.7752 251878.1275 91823.24397 102487.7016 112293.443 89311.39879 104487.8331 92467.69408 203558.7638 171753.6996 235461.7579 323529.1337 95624.6973 215351.6581 0 155187.0135 177746.7789 117857.2822 146440.0958 313573.7835 399549.9411 153123.1685 87068.33013 167777.0342 79238.65066 229596.5776 153102.1666 139429.2526 207458.0291 234105.1326 2508639.289 794324.3622 741942.4378 605795.9732 451153.4904 663396.7407 58934.47443 0 74675.26996 0 0 0 68507.09608 200671.0548 0 0 86417.17648 0 0 0 0 67315.15733 257692.2258 0 0 0 0 0 0 159007.1196 0 0 50993.01878 208084.8702 0 0 125243.5989 373157.9086 0 253707.7448 60503.64215 56265.05556 0 143478.7337 0 102606.5863 0 0 3054472.591 640557.3605 566790.7599 569962.3818 801580.3606 1040584.104 0 0 162964.3377 2251662.563 90865.31824 0 0 0 0 3653923.571 45712.3505 0 187339.0579 0 0 694862.9597 0 0 0 0 0 0 0 0 90533.93987 0 0 0 226900.9846 58100.52397 38520.13176 0 206854.0465 0 487939.9367 0 0 0 0 0 0 0 1663335.63 900645.5372 639110.4865 936942.8507 1298765.366 1074920.722 46354.85969 0 11872.37226 0 0 46052.95223 79119.9204 44666.64246 0 0 0 85736.78266 173325.0893 78067.00957 218945.2922 0 0 128920.7315 0 0 0 0 58127.88152 360733.6329 0 160396.2389 193522.5388 336605.2251 40932.16353 0 0 233874.0799 74277.99105 150647.1152 29311.80693 327893.9511 218112.8217 43396.02965 31326.80534 2732473.928 896469.9077 1136090.415 0 197.0541_24.2 C19719 D-Alanyl-D-serine M+Na-2H Unique NA 197.0541 24.2 4 197.0659_25.4 2822898.659 3132853.59 1928536.94 1890829.356 3288158.086 3161698.409 3058143.282 2585270.151 5520010.046 1791715.334 2998980 3131581.682 3132705.083 1666491.593 1734293.786 1606275.882 1802432.853 1670374.156 2365200.68 2537704.248 3179660.189 1982382.418 1882840.861 2754430.009 3071752.915 3257158.583 1985897.725 1296603.381 4898388.832 5691951.427 2326336.882 2251713.345 2081203.072 2299277.303 1465588.239 5546082.82 3211688.788 1997660.867 1783562.533 2208996.879 2031171.374 2192034.543 4210804.139 2569377.257 3244014.4 3217317.703 1695844.154 1845994.422 3728486.855 3037915.172 2863541.652 2558554.552 2645312.024 2236704.268 1975533.619 3192721.887 1655658.589 2966399.239 2755301.938 2541285.544 2531673.659 2100540.349 2961515.469 2067403.881 2227285.381 2391613.431 1441729.772 1747861.64 4048414.683 2072932.079 1480509.443 5794925.217 3371354.577 2903685.527 5194848.103 1570395.198 2941134.042 2209676.974 2451460.266 5086854.924 2032183.103 3662494.746 1932945.547 5267629.428 2755249.392 3760664.204 2697686.143 2652461.535 1685077.866 2890751.699 1458932.684 1866153.433 3467448.318 3762748.184 2241207.661 1766204.363 2537854.876 2951036.418 1761041.534 1417872.499 3042623.769 2612367.291 2618421.598 2283658.101 4159733.624 2684604.058 2212833.411 2621755.26 2868638.944 7905112.501 2646567.659 1888571.037 3164889.103 1789611.441 1346906.825 1757872.057 2131819.46 3035599.077 3337670.651 1813763.978 3152549.381 2690726.18 1925757.513 2633941.059 3804276.621 1446004.729 1778012.333 3211521.102 2741886.194 2755578.209 2666406.781 2473876.234 4720236.237 2917268.373 3835075.512 1745567.581 2019625.156 2055068.509 1849611.1 2601265.645 3679039.456 3787101.037 1345986.409 1881253.222 3153322.119 3630688.676 2688289.277 2151594.413 3866878.272 2919127.02 1394177.642 2246661.406 1811728.75 2266958.817 2386808.767 1421075.891 2871762.325 1901565.502 2918002.465 6111513.341 2333738.183 2339879.808 2747443.263 1900517.951 1459616.932 4182969.087 2771320.941 2624922.551 2540617.487 2834700.345 1168148.021 1623908.672 1674485.982 2568144.924 2050438.853 6303609.548 2637337.272 3364846.961 1894984.62 2019420.833 1959889.335 3156460.893 2469402.816 2845145.802 4114916.789 3895617.13 3813652.269 1714640.373 2108167.306 3683298.638 2698995.331 197.0659_25.4 C00308 Canavanine;L-Canavanine;2-Amino-4-(guanidinooxy)butyric acid M+Na-2H Unique InChIKey=FSBIGDSBMBYOPN-VKHMYHEASA-N 197.0659 25.4 4 197.0809_149.9 348002.7559 344057.7235 328230.1922 424690.5555 0 0 0 237228.8242 208058.3026 293610.2134 223308.0538 183665.9554 195547.4426 119504.19 337257.897 168258.5358 186994.0435 322563.6701 135472.1921 181508.7461 234400.9103 156588.4773 357311.1132 226703.9206 178469.5479 181215.087 121628.8829 195908.4468 148038.8357 409848.343 122993.704 162510.2169 226333.0893 191575.241 76817.25725 214137.277 140045.5856 164337.3487 319083.9833 257414.7073 234596.5867 307041.3593 263669.9928 320361.516 165647.6868 207732.8497 256482.5709 237371.0292 237496.4702 327377.4793 208917.2114 211367.2729 199974.2778 195186.3495 177111.213 304997.3648 215086.5978 288599.8351 386385.1221 195083.8365 195391.5654 184437.0983 258858.1455 209308.6593 323750.7959 145561.4972 335572.4474 299551.6445 0 0 215307.95 177931.1274 178642.8337 72779.89916 0 186059.462 119215.2672 354074.7216 149146.0364 0 166985.9624 160588.7693 360542.7246 568929.5163 388455.8854 176894.0372 0 0 217695.7444 144205.4775 144131.6302 145322.3001 0 212703.5493 123655.2207 101621.7521 330026.4921 114173.8731 295903.0338 139037.8534 79944.63573 180137.567 130762.3474 264385.9339 373362.526 212514.45 411719.3161 302234.5692 138073.4719 125101.4281 123427.1134 202344.3054 277550.4831 135983.7314 246401.3319 220829.6439 343079.0926 242546.0314 243752.992 185965.7694 148337.6437 346189.2229 410684.0896 169551.6255 79462.8159 380755.2519 272092.0839 116074.0755 349488.1494 196306.1645 375349.3373 291027.3435 176300.8123 405227.545 220885.2813 198494.9396 228915.0554 138693.4579 180249.9545 260976.8454 237616.7438 145865.6743 289493.977 262367.7802 176670.2446 58754.89501 377934.0119 252740.7274 268949.9598 339437.7728 324586.5649 168794.6849 401207.8196 302788.913 206233.568 319068.0532 140825.7245 153256.0499 213644.446 238992.5098 200166.9595 363951.4736 230050.1324 314335.681 317596.4285 183667.5772 265555.8696 238551.0548 150874.9761 307277.5787 334222.8424 308304.6737 201282.0866 216257.8987 114280.3272 138125.5343 234851.9269 152160.5035 200405.6494 344873.7544 239157.8937 237384.9532 155108.284 294492.2121 163698.2094 161287.5218 265176.2312 97024.25733 179467.605 247342.2889 127890.8328 197.0809_149.9 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 197.0809 149.9 3;3;3;3;3 197.0809_47 1754636.943 2916583.773 3222633.137 3514344.728 0 0 0 0 756317.4528 218116.5223 337821.8528 281362.2296 138217.1439 0 118277.5353 42499.70567 101907.1491 0 0 0 35026.68134 72128.25401 113049.6579 71806.14892 17507.88806 0 218793.0361 37586.57898 101035.2311 141279.9351 196231.8086 137664.1657 0 35409.57678 0 859043.6558 143904.0675 49593.18594 0 119307.3407 629627.0034 0 206502.1201 71546.1375 0 106397.0707 2294181.406 1756923.703 2961897.07 2121403.858 1835092.03 2032043.944 238909.7613 0 429562.893 281671.8503 594612.986 278910.0166 343780.6321 215467.0846 233134.0733 219995.6605 216225.7445 342138.6011 305364.3825 120439.7391 431463.0069 0 0 0 565103.1954 649398.4483 0 0 0 0 119143.2621 116510.0368 235407.8878 0 0 0 0 0 0 0 0 0 0 0 374892.6153 714514.589 0 0 2557126.646 1410472.004 2851426.92 3141834.412 1688782.584 1636206.345 647268.3655 282673.2261 1027910.702 244279.2339 415883.5808 210574.4397 421158.1397 129123.5538 352248.597 0 379848.3877 274554.434 0 997874.2745 394838.9902 330215.2567 424411.5469 106914.0267 263409.4368 0 0 0 0 234020.9558 392235.1073 476448.1812 308150.3605 179164.2811 339112.9521 1037970.704 443207.7838 338808.4382 1537266.16 157057.8364 66797.08554 0 0 0 0 463124.2531 319665.0871 0 1776416.311 1433897.639 2822942.65 1042932.734 931561.7234 1048547.291 83755.07586 251471.3264 0 167075.3618 268291.8459 326279.6139 209194.895 483708.9554 118490.8611 405290.1031 259107.0376 364765.429 0 0 180685.4614 444504.5685 385728.2238 235385.9947 181293.7142 267377.9686 120526.1791 351670.9687 0 0 0 358243.5314 0 317468.256 0 0 180570.2393 146815.0677 158490.0898 311971.6443 329705.7689 0 210903.8866 0 275734.7032 2294545.438 1504755.977 1809059.989 5752696.727 197.0809_47 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 197.0809 47 3;3;3;3;3 197.0962_197.6 811440.9379 894985.0103 683317.6906 949681.5019 859134.027 893684.0221 1054560.138 1083640.376 880360.0074 1037925.334 702271.3176 1144497.315 1153985.436 1629445.106 1289649.117 1141896.578 984294.3857 1012979.943 1196792.113 759580.4735 545214.5211 999439.0713 826676.3937 773735.361 896554.5916 716706.1058 748564.1289 1617442.681 1353177.737 1012711.04 741717.3283 1064635.632 964336.4001 907416.0382 895327.7995 882002.2358 733206.6135 553397.3169 924234.5514 1281676.518 1285924.44 746284.3404 1344873.346 854836.8471 1229276.389 964343.8352 958170.8408 262398.8401 762982.9626 1272162.289 1100207.568 890127.808 1102811.217 1169963.456 1639818.274 1924827.306 966110.2611 879701.0484 984823.8709 1061591.879 1048875.914 1150343.749 781202.1765 712716.5949 647900.746 595622.4442 354351.2453 629158.0143 930686.9259 832428.0336 549479.6555 1157918.402 967724.8698 873782.6597 1007297.897 944655.503 1636843.044 961970.1538 1286070.41 1191452.866 833407.1205 720356.8642 882627.9874 422915.3456 746077.802 831971.2984 897660.0681 628859.7909 848270.7363 722160.2126 654904.7563 853663.8243 896014.1257 947588.7088 1080896.775 641901.2582 897872.0316 778979.8855 963396.1097 885325.034 727273.9289 761938.1867 782673.0132 1153222.724 857346.0931 923121.4518 904074.9536 710523.7452 1782185.395 1775642.219 1103317.217 1262641.802 651387.4082 1172456.573 1197809.346 515952.053 793185.6414 885976.422 682340.4543 597922.9572 1112999.787 655575.6775 908600.6715 826996.6931 761573.2503 822188.8637 1139732.374 1283151.663 1442038.613 614780.9219 994848.9994 767233.5624 954777.968 853837.0613 619427.8031 1177679.251 825015.403 737703.0088 789083.4523 893931.9636 950840.3439 1472218.385 1088765.332 1214370.733 797784.0573 1160977.974 912484.7137 702972.0094 1094419.223 921064.6988 986743.5844 1001642.403 643248.8484 1049984.671 1159183.896 1153101.206 1224116.323 1070549.402 2431011.427 1367211.962 1069912.735 1138230.295 851285.5021 790219.6963 530086.3987 578606.8476 480516.491 956301.3055 1003359.504 759889.9688 391074.2024 704065.3234 642284.9533 845718.9542 1005727.074 662055.0766 1023557.139 1230112.222 1119815.083 861943.2439 1312304.597 1179606.941 1055910.648 675192.3258 929858.4398 1029197.904 619723.1224 768027.1081 957224.1054 830758.4927 520380.8982 197.0962_197.6 C14340 4-Phenethylphenol;4-(2-Phenylethyl)phenol M-H Unique NA 197.0962 197.6 3 197.1174_164.6 894960.4302 702880.4185 373175.092 884031.2616 804947.1704 380047.3361 670708.3585 513803.7715 497809.5086 356080.7514 211615.614 484395.4385 494937.2399 254089.8378 441157.4755 414864.7139 430478.6577 425276.829 668298.1676 709385.876 313927.0783 564846.592 533158.6001 288723.9632 340184.8809 564486.8536 569475.2638 297911.9528 477470.1922 742620.2356 338987.5384 566668.402 383304.7167 252023.0335 189151.1345 527368.1085 548419.5717 458508.6513 516272.6032 392324.3961 342221.2371 522412.6838 258088.6854 230413.6375 618437.4656 148159.2811 1106592.619 927034.9435 758414.3306 629613.8599 814456.3444 535750.6355 639402.2261 185075.0472 534363.6774 492908.0568 295436.3169 300398.2104 700674.7374 544718.5102 219925.4309 862348.147 1095785.797 953726.8842 584800.4493 339281.1285 549385.0741 434710.6921 566418.3124 516648.9089 561613.0822 705866.463 468762.417 439430.6572 573664.6596 98028.00945 270291.3945 353319.7646 468272.9544 197195.3676 502299.3063 324065.894 419002.4546 840925.6775 380866.5644 408398.6125 578748.6976 364265.552 495121.4071 437513.5217 266039.6495 460781.1383 395731.8877 572044.9191 957263.4651 568547.5778 446194.3277 371783.1012 710234.0653 1218597.315 774549.7341 347909.1639 294631.1232 250410.3957 669893.2415 558047.4907 569731.7695 407334.59 196649.2591 198778.8334 229282.8316 438913.6763 148371.1983 325821.2942 654495.1363 505070.4915 832735.256 358998.0869 588372.798 681293.7171 502587.74 364447.9473 229097.4135 614309.8787 326018.0644 376614.9015 354493.8163 310196.5671 895880.8151 615908.4259 750314.2107 663891.3314 405594.3515 516018.1436 216969.1406 511941.8901 772061.9371 373614.5772 210178.4682 645112.3956 665652.5925 212196.2031 513787.6614 949038.6074 352304.9586 410743.1177 874226.0473 482076.4027 933723.8652 557780.5261 599249.1951 714078.5642 725319.4314 516989.0177 655897.2443 371040.3535 564625.3394 549864.4567 830120.722 512226.931 403536.7453 427242.2494 383536.7132 287481.9797 333484.575 427751.035 514781.4332 338448.3865 433700.6947 403635.1674 445521.5206 488973.6807 564868.1411 642541.5209 403182.9136 436396.3229 262752.3972 606461.8714 171179.5319 585019.0601 280777.0723 686232.0091 202089.7816 1193659.616 578048.5755 423465.1976 428655.136 933203.6919 821767.4468 506881.2253 194124.0945 197.1174_164.6 C05575 Hercynine;NalphaNalphaNalpha-Trimethyl-L-histidine M-H Unique InChIKey=GPPYTCRVKHULJH-UHFFFAOYSA-N 197.1174 164.6 3 197.1538_167.4 10273522.94 8474747.691 7133293.237 7188690.587 173359.8751 264992.6596 94451.17278 308377.0115 522106.4129 107536.0583 188740.1216 334791.0765 373611.2656 363964.0346 156390.5904 335766.2479 568882.3166 158886.6483 136612.301 228647.4815 189454.2117 202200.3429 268841.4796 319128.4513 288051.5037 254803.2213 278153.2136 177005.9938 141572.5959 201692.7126 194066.7321 288575.4203 792460.6482 333103.0679 128763.0735 275060.8279 180815.2256 216457.3383 225970.2703 171527.0441 273525.1585 339559.444 368466.059 517449.7942 267204.3343 254727.0517 7359530.99 7232826.362 8067351.06 6331987.058 10017166.15 9932660.82 172371.5623 355698.9627 399394.0451 567769.3225 228411.0225 273043.2128 207227.9393 648897.8288 644546.7396 519715.8802 2182863.185 1117189.259 98247.13018 237950.1353 288703.8218 350813.4796 382122.9838 612222.9776 355064.7992 351626.9863 36777.29091 209587.2702 367286.7874 720410.8803 456493.8107 137031.2821 421556.6485 363804.5427 296586.8386 583527.6816 199936.2699 480107.3156 272877.1993 241414.6073 357118.7621 224007.4229 645777.9056 211167.832 195432.4967 207915.4211 135198.6706 216034.3306 8653459.978 8934534.606 5800965.944 7355454.905 8904664.698 8796792.995 45046.94798 219004.3143 194689.2542 599173.0491 887111.148 137150.252 251651.8873 788098.6492 674299.7502 372354.1933 757643.6904 209611.1856 192074.6124 189876.6926 358500.5947 745496.0479 374644.2357 288063.4643 747057.3089 226875.2497 145521.3504 188695.4976 161169.1693 511117.5926 558366.1149 283179.2785 0 406849.0415 805894.2269 286142.8769 248916.6661 661787.9581 198154.2214 926728.2055 497434.0108 197746.181 131844.7622 157782.3375 263385.2193 1135004.374 149682.7837 284189.9743 8653564.544 8889318.327 7642077.242 5703375.873 6814782.414 6876869.539 330358.376 154549.5835 279143.2861 173730.7093 673576.524 50844.17639 173354.2399 386048.9267 299760.3808 394861.004 370780.9096 152474.0545 228942.9281 377382.8307 308258.7606 179830.7793 363401.395 204979.6187 340069.6978 308099.4788 311472.619 443617.7696 139267.9415 462319.2658 240903.6588 311115.4515 271329.3962 206659.7007 274813.8065 310898.7505 416299.1622 368661.2618 421871.1044 644487.9749 462994.348 474915.1772 41268.29274 398927.7174 489994.7163 6945182.278 7011248.852 6042192.848 12786019.74 197.1538_167.4 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 197.1538 167.4 3;3;3;3 197.1901_175.1 0 370527.2665 957914.5052 516717.9133 0 0 0 0 1439372.414 0 432445.996 406525.7614 206708.2848 0 281085.2702 419189.8252 130815.7848 255272.1954 226834.9056 323020.3314 322798.5914 411844.2492 136208.6951 1063896.215 634754.5563 705297.1409 606941.8925 473611.078 399941.8712 360208.0602 455870.5636 474984.7315 317465.9175 480964.2927 551734.7283 373902.6915 440450.463 322737.0454 339659.5659 487636.1368 384417.8845 332631.5409 462485.2268 557772.3435 463845.3489 462422.3713 330769.0117 381761.8052 396366.531 325819.5779 288905.061 288269.2726 370690.9665 206513.7231 478010.0774 200441.3292 524308.4364 331985.4488 394933.0805 296247.1044 306321.4237 801034.2048 2151265.724 412991.2547 448646.7226 438138.265 380084.9273 532790.5142 432317.6328 422350.282 401571.3959 499818.6564 303817.2991 454437.9625 422063.8278 513269.7134 781832.1415 456318.8266 422750.2095 548679.9246 387951.6948 426153.2074 428168.505 428207.534 527904.6523 499702.292 478114.3959 536195.1985 908055.2974 550650.8928 490612.3726 517693.7312 500397.3468 588394.898 312535.2377 200404.9503 313434.3519 242644.1164 109777.4793 0 166943.4963 234103.0199 452475.3942 283855.9662 367930.8675 371061.8323 478764.0184 361740.2099 379902.4643 369103.5827 472223.5496 476007.9064 474938.4394 375048.8331 350524.2901 795539.6864 602206.1701 467269.5595 539044.8196 536632.74 636164.0594 708937.5143 612862.3148 920202.7101 335431.5524 899984.5441 611046.2242 836154.7767 826839.8962 409033.6902 567792.9097 789289.1217 647572.2212 590627.7256 537769.2413 590423.9259 481214.6235 563411.0229 654663.6043 692836.9504 878569.0064 615196.1877 185679.2023 313430.8129 170821.2773 183516.7265 114145.7714 0 120709.9177 207159.7683 274812.4181 190129.4532 845618.4563 377188.6301 551257.4587 523325.5508 454701.2938 383743.98 632922.4437 683926.6241 520998.4916 573992.6674 659591.2622 610506.3059 0 581486.4379 657966.719 571630.8223 450287.6781 533842.0993 500249.6798 1028159.86 454082.344 733517.7757 598479.568 679367.6671 358892.4268 635652.9398 816118.7823 621534.6475 661245.7933 657541.6908 642742.4737 805992.8759 658287.1894 766312.1178 856826.3253 157019.6386 54091.44975 0 103475.685 197.1901_175.1 - - - - - 197.1901 175.1 4 197.7561_32.8 0 0 0 0 0 1086227.552 0 827900.3327 1105280.033 0 811252.1832 542524.5951 1369358.34 733677.7374 598688.9389 1113829.098 1093942.192 746605.585 1525785.975 414208.7865 1392585.492 0 713364.2066 297429.6932 1421841.166 1320055.387 1060579.649 1781803.275 566037.2488 1357709.519 657688.9106 1411924.466 1739369.213 862884.1651 1286974.382 2760719.561 1123149.882 405774.7998 888093.6943 863245.9614 0 1044593.235 795010.8422 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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1967844.738 1731277.758 390228.815 328004.285 4318789.642 939951.2706 636411.3444 617095.2875 579915.0709 472794.8168 394165.62 344904.3578 1462950.208 866032.5113 1652265.402 1612614.062 3469345.348 1201767.929 736915.2119 0 607741.0856 2112573.52 691113.9157 352098.5777 0 4684220.733 3494208.069 2333435.197 0 0 3647765.826 4188268.27 4372578.202 0 2925609.12 0 0 4168467.216 0 4073926.227 2419529.667 2186238.809 2255702.148 1391678.116 782023.3333 1195605.594 5314762.188 5041375.397 1125970.238 1500222.069 0 0 0 622221.3272 0 0 0 0 1389074.454 0 0 1416640.39 2628082.966 0 0 1076178.185 0 0 0 4358948.019 0 0 0 4442099.315 5212940.063 0 0 0 0 0 0 0 0 3980777.88 0 0 0 0 0 0 3092982.55 0 735479.877 688005.5184 2846175.046 4174560.452 939452.4056 781911.747 0 3428600.942 2023344.028 0 4826214.681 0 0 0 0 0 0 2273404.477 0 272328.1301 0 0 0 0 0 0 0 0 0 0 2454511.69 3949905.936 0 6219817.527 0 1408105.957 0 108500.4928 2981082.208 0 4640057.893 0 0 0 0 0 0 0 431331.3566 545783.0541 2127741.849 3089887.353 661487.6928 444580.3908 2918517.803 0 0 0 0 0 0 0 0 3394805.039 0 0 0 0 0 0 2766731.977 0 0 0 0 0 145279.0777 0 0 0 0 0 0 0 0 6628710.325 0 0 0 0 0 0 0 621362.9173 284458.7451 3503623.434 0 198.9238_30.9 - - - - - 198.9238 30.9 4 198.9335_21.8 1451281.009 2678956.013 2058176.991 259556.4142 1050972.501 1142027.188 1537020.054 4275968.347 1102038.634 1274118.946 1205358.768 944288.2695 1031545.455 1378456.904 1392344.854 1117488.31 1049496.719 1276856.265 1351388.815 1218793.056 1506020.023 1232938.225 1215152.097 1325208.406 1019506.531 924146.0459 1272657.896 1157737.766 1410690.232 1215185.246 1370020.264 1202494.989 1296977.616 1194539.022 1358758.52 1049243.797 1127275.5 1101658.638 1329356.436 1111058.465 1300913.855 1157900.446 1086473.546 1162376.291 837589.3046 769587.8906 3749531.373 248339.1767 3438430.982 553393.7517 1465786.261 469641.9068 3258149.229 2024999.788 1387651.175 3381136.807 711049.9135 2250030.934 1627111.559 1434546.573 1587011.429 1340460.722 612247.2444 732511.2341 684210.3621 1680985.51 2943776.243 638217.9026 2541794.923 1202638.151 2544408.883 1690549.117 1554323.014 1362865.235 2263164.755 670942.2894 2559786.024 2277343.26 687308.6581 2511213.007 2545184.849 2407911.706 658084.2538 670569.9372 2825165.249 561926.1635 2316834.436 2659450.948 2120340.16 639001.1484 1677346.778 637599.7422 633877.7187 606789.5756 596007.4198 558785.2579 580052.8012 852176.2641 768390.4186 872502.5035 4220504.292 3470165.67 1063243.526 4096290.92 980676.5565 1166516.052 1099381.994 1231163.875 1092048.064 744787.582 977978.2033 3322474.593 974415.3361 1018923.369 3831710.419 1116469.426 1231975.983 997828.8709 1015073.875 1077903.188 2567363.14 2434035.83 1068588.54 2698120.082 961278.6447 892404.1507 1060000.797 992354.8039 857992.2153 809159.8297 987634.7357 1003135.383 995108.4147 1145884.648 1065530.121 1002542.166 1097064.74 1012325.256 1062082.76 1023841.295 898242.5614 936124.3174 832303.4935 826609.1091 793219.2609 867840.7364 737767.3243 743371.4197 3733235.937 3059698.51 1182894.729 4911049.04 3225605.87 1301434.772 1159170.997 1125275.358 1507445.259 1231891.511 1199007.652 1261144.808 1317202.607 1104017.776 1102914.619 1186443.615 1173288.948 1200886.233 1185660.532 2603072.449 1313843.621 1128507.233 1087258.58 1050026.416 1346674.391 1094325.212 1047407.632 989202.7358 1003784.206 1177758.747 1084331.974 1080647.81 1043320.696 1201301.257 1146669.24 1035367.863 1131661.515 1129594.565 1081165.441 927233.5293 780298.8246 762029.6166 1053830.544 198.9335_21.8 C02933;C06600;C07094;C07097 35-Dichlorocatechol;25-Dichlorohydroquinone;25-Dichloro-14-benzenediol;36-Dichlorocatechol;26-Dichlorohydroquinone M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;NA;NA 198.9335 21.8 4;4;4;4 198.9382_55.2 225470.2958 0 0 0 1175992.012 1221624.613 644401.7215 542775.9278 405854.8915 326319.7638 610802.9897 518911.4234 586507.1411 452510.7028 366603.5091 302515.5725 459457.5033 366728.8289 423886.8621 1138607.988 505853.0531 189490.9572 433345.691 355137.9206 1084708.739 1132486.092 182259.4883 739187.0253 558035.3739 503019.9807 235508.5528 680477.7488 375153.4174 438867.9761 88806.58749 801467.6814 407936.5144 858541.6986 484204.8787 415443.7338 378013.4781 699011.468 330374.3522 641681.1788 1117142.631 1127510.615 0 0 0 0 0 0 507274.2278 588240.7375 349401.2137 0 1072751.618 0 0 530038.9106 0 820589.595 960184.3293 853798.1071 313817.1614 616287.3123 530754.7536 996231.4456 382812.2405 651021.7259 777798.5476 587021.279 578571.0288 378183.5431 127509.2981 398503.9666 557687.2552 672024.4829 702060.7517 550100.7273 561113.9773 736752.9141 705467.5624 444391.2536 372328.5881 956556.5495 678380.6252 423677.942 383401.3298 211262.9334 694538.0864 480124.6422 548089.4221 564311.4743 0 0 0 0 0 0 309314.1783 458756.7015 877571.8762 453479.0182 478289.9481 928746.0279 320550.7118 319558.8691 599379.9452 346087.0354 924259.8974 497808.8754 153407.4583 744898.0558 476938.8525 702587.4105 646554.8248 1162139.369 543241.1425 727900.062 409908.4499 451301.5682 658415.9726 684591.7737 374031.9127 629385.7236 542296.0643 835144.8634 526571.9503 574773.4741 558105.007 512840.222 494622.7258 795730.7177 667879.4422 555860.3104 404105.4815 291751.0227 383440.6424 376414.0026 338654.0156 357735.024 0 0 0 0 0 0 724012.7184 94577.16334 695758.1487 0 0 322014.399 362967.1586 154843.7467 609904.5436 0 677013.6128 1017117.339 584487.3011 451600.5386 512159.4396 796601.4835 338888.2462 413118.9298 703318.3594 867404.9291 0 825033.2662 368741.0905 321723.76 0 807236.1846 1046024.887 787882.7936 632415.8759 566407.2541 0 801854.5674 595326.3127 926475.3844 845978.9368 393466.5067 530985.2681 353066.249 541050.6813 0 0 0 0 198.9382_55.2 - - - - - 198.9382 55.2 4 198.9589_30 0 0 0 0 0 0 90653.52167 2434488.593 867335.3104 311211.6613 952544.4345 577125.0746 5877363.479 1209981.409 1347934.289 2204592.621 2020082.907 1593325.322 1884916.078 355840.4476 1078512.694 1081937.932 158126.8012 0 0 0 323301.9794 1260223.609 1047760.43 427120.7661 637101.1079 3378028.486 2617099.306 741168.5656 593783.2909 0 339139.6297 181583.2092 0 2750419.579 0 1147284.679 597017.1439 475238.3699 0 0 0 0 0 0 0 0 0 0 0 1805058.871 529916.6206 676971.4437 902110.8537 1055540.548 0 3004927.24 0 0 0 1839364.168 469867.4991 0 0 0 1996830.738 1763852.494 0 0 288492.8465 580213.8723 535044.5607 423967.4041 1050808.662 576433.1543 2354345.424 0 1226937.995 420714.6515 5608294.146 2295940.884 708684.5037 520142.3929 1648282.521 1262804.192 873468.4892 588355.6551 0 0 0 0 0 0 0 0 0 0 1913409.522 439977.4364 1052387.253 188518.1493 662256.9995 167889.1713 1866449.118 0 895229.9139 1945186.487 764548.0668 967539.9549 594406.6408 580533.1214 514240.0011 1044027.239 271372.9236 585710.6911 0 0 0 733103.786 1237442.851 1424269.833 2609866.148 5593071.682 4648946.183 1453518.988 904493.019 1265884.525 975574.4401 684187.2805 0 164256.157 0 1184914.957 1149399.775 0 0 0 0 0 0 0 0 0 0 0 1001897.547 0 0 0 329603.8656 1946922.543 988773.597 0 1377760.816 292942.0384 1841511.001 424031.5833 1028536.643 0 0 1645914.308 390153.9774 0 0 1065880.249 1332898.22 0 865811.9815 439882.0653 319116.904 698847.8599 6813734.361 1543010.585 1309739.109 0 0 1278569.582 2413035.451 0 1884146.065 0 0 0 0 0 0 198.9589_30 - - - - - 198.9589 30 4 198.9849_35.4 0 0 0 0 0 0 304923.1182 0 0 0 2064563.756 1556528.434 0 0 767151.805 1208148.68 0 0 0 847586.6917 981767.7587 1684486.948 874306.3919 953597.0957 0 0 0 0 1540038.654 0 543947.1609 0 1383211.832 0 0 0 1795168.93 998027.9563 606731.7267 854757.7086 785601.3609 1628190.964 0 0 0 0 0 0 0 0 0 0 0 0 1710525.503 0 905306.8065 694129.1427 0 2411417.552 924092.1803 1786282.282 0 1146977.138 0 848323.5629 773042.8997 0 889519.1756 0 0 0 0 0 0 0 0 531286.8155 1283657.32 0 1571677.1 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 1451565.036 0 470920.5326 872657.0655 1372480.493 767719.4569 1026626.344 1033619.725 1025852.338 0 831931.0084 1070363.755 0 1002085.509 0 863068.5553 0 0 1042924.011 1095785.707 0 1297570.202 1612158.137 2074775.087 1923664.718 1338773.818 0 1471228.059 979715.3552 0 1201497.543 577471.93 1236202.225 0 0 0 0 0 0 0 198.9849_35.4 - - - - - 198.9849 35.4 4 199.006_33 18845614.6 19857134.01 16668152.62 15696259 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15255812.76 15361670.19 22484782.61 12937478.85 20100416.1 20974679.83 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 16562301.11 18744374.33 10498524.25 17872450.08 17951539.65 18971299.2 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 16294851.02 15675384.22 16929693.71 17890839.7 16733426.32 17547780.67 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 15745422.97 16971069.49 18806035.07 22211505.72 199.006_33 C15415 1-Phenyl-5-mercaptotetrazole;1-Phenyltetrazole-5-thiol M+Na-2H Unique NA 199.006 33 4 199.0183_42.8 0 0 1657273.298 0 0 0 149912.8755 0 0 0 0 654561.4888 0 342998.0265 388110.2388 0 0 0 402385.5351 0 0 432985.6155 167666.9422 100171.4542 0 0 175237.521 137543.51 480645.5742 0 133703.0913 283950.5554 251412.1281 365459.6961 134423.7417 0 0 312249.0969 485616.0337 623113.4092 395142.6451 620639.8669 523903.7875 628141.6443 481057.5005 536818.1615 247235.7514 0 422290.9685 462243.2202 216226.7847 142768.5201 770034.7244 499167.2254 254568.2525 382467.2614 206403.976 527070.2591 107510.3753 732520.0376 826285.6217 655388.1149 639046.1566 356206.0106 65183.97248 144302.7331 204692.9049 588268.6773 0 0 482312.5348 375042.5157 1160330.062 482590.0339 0 843947.5194 454732.0375 30009.31996 266473.3436 314636.2344 555452.4204 292295.3075 163428.3431 123383.9457 258765.0362 496434.8469 605638.8718 182312.8302 284715.5296 200296.9178 208074.3402 373284.5019 587441.5499 555869.0154 0 1031798.626 156055.2171 700962.4497 1233636.625 385187.8369 272546.881 168254.6086 457700.0607 222155.8104 454165.1564 641859.3595 0 73329.25013 295538.6856 337009.8134 328926.2211 195762.2825 80757.10126 122618.2436 472226.7278 129354.147 199479.0665 411040.172 86093.22919 637464.6023 282929.0608 414550.3033 75141.48404 196853.9845 301125.7187 225385.6055 112028.1406 253372.6458 832663.3043 0 626723.321 238321.7246 0 538918.3755 429185.3784 582825.2947 475664.8694 628282.5325 221963.1322 928992.2495 311981.3365 1069564.771 269263.7288 322014.7899 216258.1631 230295.6953 617931.8843 212534.5848 486612.3803 548076.7636 408516.6759 0 467462.8458 578746.8874 0 262345.203 303643.5941 259709.6891 52602.56728 758380.3253 129406.8633 529765.0902 309781.1467 709926.3804 592272.6105 738024.7118 341256.499 781249.9628 241966.6586 250731.1261 123284.5245 532523.4169 456879.3379 451610.7354 283725.2118 715448.9871 594061.4438 664870.4031 864487.0472 584274.1244 1083513.624 348896.0278 373815.338 0 478852.2437 715924.5835 785321.0855 355362.9921 452435.8081 295966.5821 0 199.0183_42.8 C13701;C18528 2-(4-Chlorophenoxy)propionic acid;2-(p-Chlorophenoxy)propionic acid;CPP;MCPA;(2-Methyl-4-chlorophenoxy)acetic acid M-H;M-H Multiple NA;NA 199.0183 42.8 3;3 199.0214_19.5 0 2430384.058 1422664.187 0 0 0 0 1821989.784 0 0 0 2519798.108 0 0 0 2438778.707 4097835.35 2046312.309 2204147.587 2714704.066 2413588.083 0 0 0 0 0 0 0 0 0 0 0 2581458.159 0 0 0 0 0 0 0 0 358554.8305 1385436.337 0 0 0 1158427.132 0 2839265.072 1907679.7 0 0 0 0 0 0 3941789.129 0 0 0 0 0 3222432.776 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1559365.415 0 0 0 0 0 0 0 0 4981094.079 0 0 0 0 1589977.9 1253285.961 0 1093824.983 0 0 0 0 0 0 0 0 978056.4125 0 619693.4628 2250699.329 0 2021191.718 0 2660580.186 1434366.208 0 0 0 0 0 0 0 8976748.047 1883872.021 0 0 3204931.457 2391598.431 0 1721009.052 0 0 0 0 5281345.809 0 0 0 0 0 4110762.003 0 1722756.601 2253484.235 1285213.365 0 0 0 4626509.924 0 0 0 0 0 0 3626607.196 4467282.023 0 0 0 5754093.221 0 3537011.854 0 3863052.157 0 0 0 7057874.893 0 0 1767869.503 5522104.181 0 3669987.032 3057747.703 0 0 0 2042404.841 0 879317.7122 0 0 0 1837656.36 0 1807019.833 3124888.543 199.0214_19.5 C03853;C06721 Bis(glycerophospho)-glycerol;cis-12-Dihydroxy-12-dihydrodibenzothiophene M-2H;M-H2O-H Multiple NA;NA 199.0214 19.5 4;4 199.0369_23.7 33317116.2 32263763.92 31173516.9 31768193.16 23360724.11 20156806.53 33919151.39 11115924.01 29721672.36 19524970.62 14556655.04 18964997.26 14104545.32 36315100.41 42793925.68 16183215.54 20706771.42 13396816.53 25665433.39 18746954.73 28638900.01 10674290.29 12063595.6 12109800.42 22488856.69 18578969.01 14206514.02 23744329.36 27001295.9 10748878.2 19429466.01 30198591.31 5271270.455 35973896.19 20512841.88 15688550.68 8587749.401 30487518.02 26955607.11 4916791.183 20364272.36 37983871.3 9647038.381 21959520.87 17647368.15 18628741.56 27937895.62 31141960.26 35585765.13 25772872.9 27042404.98 24715757.87 15479668.17 15137333.18 25489504.56 20970051.18 19400783.78 21512386.67 17826865.67 27237264.2 16598816.14 10033388 34941900.13 21320265.39 8638209.875 8091623.13 7728574.881 18715203.45 15760210.1 20639760.8 16335263.16 17164651.98 15646253.11 14236111.88 20950753.26 38944176.2 16315135.83 12803393.76 10889547.61 33653623.94 15945568.32 42299885.59 12851951.02 47898050.41 24089244.79 48387464 31797754.46 19821397.77 20985283.98 22407955.8 34815768.76 28418396.28 19847282.13 19029512.56 20904987.67 20806112.09 27793243.81 27934510.74 21528074.57 27169107.67 13437701.67 9862405.521 38982020.44 23447521.04 21518101.71 22503409.01 20707650.95 21602472.39 16879972.05 28389332.18 16574505.49 12383134.84 36269714.97 8792388.757 32527711.92 15583615.05 29918614.02 34017839.06 13820113.73 32210055.28 13408481.27 10855418.51 21156646.46 18716849.14 13547633.19 38747467.87 11656165.51 17328666.03 26464055.83 12382047.05 35453032 17742018.27 23781344.18 10286847.77 12435720.79 22239841.59 17176831.86 18713429.31 52829068.18 31431989.24 16101083.82 17655323 24467923.77 20118372.79 31144762.64 24223948.21 21062835.7 25303577.72 16337141.25 13540500.65 34245486.57 16873826.18 9862395.12 11433942.17 24056929.07 8692942.555 17908112.92 14355821.87 11214367.7 22868851.56 53930297.47 12533760.32 24906700.1 27653329.82 27001922.43 27248062.56 17932327.73 12588007.01 11866443.96 28883716.78 21060571.68 16998709.52 13673002.22 22500705.3 19582432.49 47999272.47 10814472.5 23250149.35 16806306.04 34856695.77 24101458.67 23863756.89 28595251.77 34350157.37 28271528.33 16821951.51 16667689.42 23606051.01 25085970.19 26829597.17 29938516.46 199.0369_23.7 C19601 Theobromine calcium salt;37-Dihydro-37-dimethyl-1H-purine-26-dione calcium salt M-2H Unique NA 199.0369 23.7 4 199.0545_20.6 0 0 0 0 0 728830.2062 78272.02699 0 143608.7679 0 0 0 0 182515.3641 0 0 0 0 144715.9191 0 0 330616.1382 287651.8084 248583.4438 683646.8928 790952.5158 130776.27 0 256829.9902 0 231691.6518 249803.7288 235976.6934 305956.603 299364.6715 0 299966.7515 331494.1608 225280.9945 296886.7804 349589.5928 434178.5917 385021.9399 304092.8856 761288.8239 806297.3651 0 0 640492.9663 165279.8983 549496.6264 517005.0314 512641.7746 251992.8923 146474.7869 0 134633.9895 111106.5623 0 160248.0833 0 204392.5476 310450.8214 292703.7615 265119.4168 227078.4563 177163.1042 309650.8799 0 0 246663.0533 257098.2154 409886.3778 372942.0522 402617.0549 354324.8689 281163.8153 0 204732.1486 205564.3538 252460.5504 284374.0588 366167.4956 301110.2986 267163.1759 188818.4681 210975.6837 274391.9197 337883.6595 388052.7976 308140.6369 314724.6045 617756.4167 649151.3767 1077728.77 1196085.52 467048.1023 382749.8313 544782.882 637270.8401 454633.6167 392398.7483 248810.5601 140712.1896 174387.7629 178659.5992 122919.7211 384448.02 256667.203 152129.0839 223993.742 109694.5272 305121.1537 0 134545.4642 224069.4755 162432.4626 188546.8313 214686.5306 135158.5697 496203.8289 405862.7742 279556.047 315180.0139 0 274464.841 190211.935 333991.9126 278757.614 0 342802.3328 225506.3448 165367.977 173174.2171 412304.5183 263307.7154 217031.9437 376565.5295 450842.2876 594955.6995 858941.0733 742657.7951 716863.4201 1062046.511 558925.6664 341044.0113 0 0 162043.0152 175074.7 248890.4986 130611.7157 0 143085.8364 254512.6031 0 222701.9522 328662.0537 161486.8267 184176.8419 388590.2578 381692.8477 385736.7157 385580.8179 316198.6318 303975.0176 227869.6603 234078.063 237975.8149 481895.7333 267922.5695 340364.0216 233771.4639 297827.4456 415495.1701 420506.8275 420206.1892 263912.3265 542194.8825 422569.2644 408706.5829 360274.0113 389405.5118 488906.2457 456127.9582 451892.7332 514505.2843 251386.6984 1392193.988 357220.5532 363799.4425 199.0545_20.6 C11422;C14315;C14519;C18254;C18267;C18268 Phenanthrene;Phenanthracene;Anthracene;1-Hydroxypyrene;Pyrene-45-oxide;Pyrene-45-epoxide;Pyrene-12-oxide;2-Hydroxypyrene;2-Pyrenol M+Na-2H;M+Na-2H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H Multiple NA;NA;InChIKey=CDYIVSAQQUIYKS-UHFFFAOYSA-N;NA;NA;NA 199.0545 20.6 4;4;4;4;4;4 199.0596_154.5 0 211396.941 338858.9277 0 0 0 300133.5193 0 528395.3347 127178.741 0 262497.0922 0 257435.7136 252951.6143 0 98464.31017 219692.9717 398171.6476 103386.0885 0 266953.3707 310554.0241 365274.6739 0 170530.3329 335228.6587 0 0 299546.8008 486779.8864 425932.3917 186013.5411 198694.9739 279751.2198 123922.2297 366489.842 418269.7785 222112.047 252908.3929 206402.6301 292590.4688 100096.2918 290282.5106 150392.9549 0 296551.1085 0 270432.2819 362367.0472 424791.9133 169195.0336 370462.2639 354940.0731 248545.7965 333124.906 108745.9922 339929.5522 177037.5535 253814.4424 0 213469.497 301307.2393 488258.9474 81814.95331 197393.5204 356409.183 273115.8544 115602.0036 0 323165.6787 239267.3641 229811.5485 169333.2736 187545.777 279936.6864 265440.1474 234235.7246 259102.5774 167520.2978 306607.9265 329776.7558 325837.3281 134227.0799 413736.5104 192770.1597 236178.1869 207655.8187 302599.7917 366658.9291 202879.5186 284142.3541 210258.761 315246.3588 0 266141.4224 482065.3981 228796.9334 306720.4334 161207.6378 267297.8448 351225.5544 422684.3156 175001.6906 113501.5612 149070.0042 187656.0268 343359.4208 313113.0597 140534.7415 241187.5796 285856.7332 151793.8727 0 399190.524 281155.9631 385485.4511 472283.8848 197230.8842 276994.334 205261.36 133422.5385 0 401332.5413 80805.85394 317886.7159 297617.5563 388155.158 93512.18532 0 263692.5336 372191.6976 354978.0307 431166.345 136419.3819 392980.9641 209378.886 377629.2213 348350.6522 399922.79 406670.098 359046.1923 211625.5127 292512.7401 374796.7199 268535.4241 268802.8029 326105.4901 160638.9431 268771.7166 225377.1648 398276.6557 0 207882.6386 276380.816 0 233899.2376 253170.1209 265640.5173 326690.5777 330601.1537 318900.1419 325658.4402 167959.7545 350506.7145 400654.0135 341610.4964 254060.8899 438943.0192 317650.4007 285645.6281 0 169602.5147 297876.5864 300267.637 169611.3965 409066.3593 240214.1869 240110.566 338643.7952 341028.3694 299330.6086 224828.3445 318033.7978 272076.4809 329675.9677 154535.6764 0 217871.5012 130165.5383 529856.2318 199.0596_154.5 C08235;C16287 Digitalose;beta-D-Digitalopyranose;D-Thevetose M+Na-2H;M+Na-2H Multiple NA;NA 199.0596 154.5 4;4 199.0712_23.8 0 1445414.872 1703122.322 1802741.65 0 0 45301.57927 0 173228.9701 0 0 617348.8589 4063145.759 0 154687.0137 0 399977.5271 133671.0511 86618.137 80428.2128 88368.2673 0 550069.6353 394052.1296 0 0 245282.3275 0 0 0 0 70412.41476 192336.0863 311757.6082 0 0 740719.955 231778.268 0 0 0 230276.6292 176087.8217 0 0 0 888667.7063 1158263.04 1844373.676 2151048.42 1248336.296 1726028.543 0 0 0 0 85558.09046 0 0 1399843.655 0 70575.18182 0 0 64183.91123 431676.619 30207.01938 252763.8498 413371.9467 371585.0307 0 0 0 0 334603.225 44905.56578 0 0 0 182292.4666 235883.2819 57942.0837 242061.2808 485038.4922 0 4602903.325 0 0 0 935981.5789 0 142494.7485 0 0 1169618.026 1323370.852 2471934.768 1710750.753 1498124.992 1210584.638 0 0 0 0 4390807.955 0 0 0 0 1321335.436 0 0 0 0 0 20053.41776 0 0 0 12319.61521 0 0 0 352683.006 1686299.909 81015.15739 0 0 1730169.329 892558.3003 0 125737.8509 1448727.622 0 801556.8187 0 0 0 0 0 0 0 1709144.366 1306835.755 2160401.974 2954801.092 1991203.772 1958311.975 0 0 0 0 0 0 167697.6801 0 0 500384.4738 871357.7376 995788.6276 0 0 0 97561.13409 0 160164.9846 0 394384.5124 0 0 141585.475 0 0 340934.2404 113298.8608 177787.9527 103789.6804 248409.3853 183712.7212 40716.38023 816024.4296 97449.49164 2357030.732 26806.28182 0 0 0 2011293.9 1919653.363 3268701.631 619730.5325 199.0712_23.8 C06659;C17360 Dihydroclavaminic acid;Dihydroclavaminate;Alanylclavam M-H;M-H Multiple NA;NA 199.0712 23.8 3;3 199.076_41.4 1104491.937 2377467.584 2106777.538 2834076.688 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 3934300.792 2877863.337 2084712.561 1931514.661 2540348.892 2210920.552 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 3757292.543 2373717.686 2005569.944 2313280.554 1982233.816 2222820.32 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 535405.4411 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2748582.71 2821938.242 1997708.087 2037429.94 2035257.224 2729309.064 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 2544561.818 2636464.512 2247694.158 2562035.38 199.076_41.4 C07721;C08458;C08741;C14244;C14298;C14747;C19800 ()-(3S4R)-cis-34-Dihydroxy-34-dihydrofluorene;Safynol;(2R3E11E)-311-Tridecadiene-579-triyne-12-diol;Dehydrotremetone;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-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;InChIKey=GVCJUCQUVWZELI-JSQGHLFONA-N;NA;InChIKey=VYQNWZOUAUKGHI-UHFFFAOYSA-N;NA;NA;NA 199.076 41.4 3;3;3;3;3;3;3 199.0966_213.3 756233.9295 586079.3291 247764.8444 887599.6453 785588.2749 543729.6434 519766.0343 608641.9672 690406.6381 716145.144 378545.1545 574491.6311 549462.9504 451768.5721 576717.5072 398907.2674 547826.4829 588312.8772 453312.6423 417842.3913 497309.1361 567541.1471 263982.7516 770969.476 428665.5595 582482.8364 678246.8769 448191.4261 659218.3549 865142.4136 639478.0063 855816.9502 497540.9635 309207.0965 781769.6282 547873.1819 488013.3599 285148.7551 582431.4675 472676.063 166156.2817 570903.1439 741878.313 449347.2272 560066.6332 404820.0322 686320.4727 328600.2045 526054.3927 653635.4752 305439.4796 477634.4444 819874.46 724474.3509 645475.9649 472005.0691 531115.6123 547569.5502 560544.3771 510875.2327 511869.4145 718042.4812 621444.9383 693117.1465 640123.783 628979.9749 544296.845 529327.6969 486878.8991 348534.4781 728160.9188 576421.1498 581202.4743 484283.9337 440837.4496 572594.7586 491674.2409 403082.7182 470464.5603 318143.4209 460780.6611 691425.951 605061.4377 617221.1547 265518.3638 371489.6716 591883.7093 564096.7288 526126.8307 501157.6918 738640.6542 501863.8167 425050.3881 663220.9024 376478.1027 23705.43618 861195.2101 470127.9718 1106245.891 585680.4901 694925.0229 344147.1863 656701.1353 682691.405 395909.1903 337254.4256 753555.2822 655036.4394 507498.5307 783852.814 636060.7865 621309.8155 323777.4051 540595.0611 618882.7634 547165.2219 575374.4147 567581.9999 271741.4765 606711.9199 426252.3762 365253.1396 560330.3847 337141.2975 565616.1885 329517.7356 494206.1407 538668.5256 569247.0315 497672.4947 730198.515 659385.3273 606672.6439 390443.4557 391390.4424 485233.0977 613158.2104 665630.8741 518212.4717 263018.5239 490866.3426 491643.8049 343654.8942 797670.226 815215.1603 461162.7882 1023770.076 581923.702 751626.2874 978537.9315 504406.6616 601184.4288 599951.8078 429532.0325 546660.0247 415207.1488 562283.4163 527994.802 704626.8607 299375.4577 679600.5574 478172.9572 463835.1482 458876.6074 532126.1313 623374.7582 529572.3046 682402.4845 452325.432 505503.4105 631315.5481 430117.7639 671304.4826 319800.3965 806799.1572 579431.0335 357482.659 537454.1432 576766.87 413511.4281 528178.5918 256873.0484 378313.6376 1002705.183 685532.2699 365872.3626 688448.0016 410554.714 473974.48 417769.4871 357443.8834 199.0966_213.3 - - - - - 199.0966 213.3 4 199.1181_185 1030885.189 769486.8461 1225280.598 1233670.611 138632.064 162699.7091 322967.7572 113069.0096 127509.9872 103596.6188 107574.6129 116484.5774 132837.4137 114446.2704 126269.4272 117619.6825 129650.8198 151007.3945 109955.1601 114248.0542 109136.4198 105319.0492 137669.2996 145450.0177 141006.7527 145178.5689 116913.7203 145846.4501 106773.4484 150019.2428 154342.4064 135033.4148 107749.3946 150583.6219 114276.8591 100295.2939 113713.4564 122582.8989 90868.3073 114777.2817 116857.0871 130672.6585 117711.9555 146489.9204 135676.8851 127525.6102 1054334.262 1071105.501 725047.3606 190336.1788 406985.8097 413063.7981 0 177772.7888 333271.4693 144858.5861 0 0 0 0 0 153455.5703 125727.7853 0 0 0 203925.9989 0 0 0 0 0 0 189726.6791 0 217836.3632 231816.4858 472359.824 0 159408.8239 188120.8193 0 0 0 0 0 0 143110.0709 0 0 0 0 302961.6125 110736.1158 363871.6991 367594.1025 165995.8762 214864.0308 526027.9835 516028.8964 0 0 0 0 0 0 0 0 0 0 66661.21811 743749.2018 0 0 121461.9474 609998.8057 0 0 0 0 0 0 0 0 0 0 0 14378.01317 0 90407.50614 0 81461.48268 0 0 0 81255.91273 0 548300.0339 622515.1598 0 0 345385.5122 497327.4339 435306.0279 220603.0087 182585.167 405159.6438 404397.1578 79539.62967 0 0 0 44134.52635 0 0 0 0 0 82805.03777 13000.70867 0 0 0 82448.79962 140529.5814 0 44332.61684 0 144867.1137 0 143696.1066 0 0 386809.1576 0 0 229744.1808 0 0 0 0 0 1242573.722 106866.8625 0 440333.371 0 395495.4257 401979.8043 196979.851 587104.7865 199.1181_185 - - - - - 199.1181 185 4 199.1329_283.4 573809.8009 683929.9925 952896.8488 809647.0166 1249031.338 1193016.667 1249036.497 1094613.446 1533777.309 1286144.707 1167205.146 937345.4151 929303.3253 1230618.072 1027930.1 765738.9878 1173695.085 870031.9918 848246.5026 907888.9353 819833.5032 724432.0933 1040119.629 917946.1047 625982.0976 970791.4703 816944.8442 1023822.214 988744.2157 704264.7896 982201.9999 886927.8437 774204.798 849946.1993 946704.4087 509356.4905 624077.0753 847103.9707 607807.518 658545.9751 624499.42 812973.1531 1050292.702 920989.1877 1032867.544 739309.4264 936849.1257 591526.611 376054.8021 612469.0372 2052654.872 224217.6615 725307.3299 822575.0497 989565.9463 924208.2286 969820.0865 826071.0112 962956.2518 758076.3733 820431.2042 1067379.599 1215828.405 1219887.367 1156427.774 1024714.426 828113.2357 1023353.488 1014218.7 736520.6125 904902.1823 986171.6059 999932.6044 984896.9311 1100314.308 962812.1524 668529.5689 855402.5825 976171.2412 890321.3532 806223.5303 913669.3702 746206.3113 898032.4659 520794.725 876657.4011 672716.9459 870719.2659 949088.7309 660258.0697 833576.2678 846005.736 1126092.409 943323.4495 1347605.797 458463.4206 540623.2541 469070.2165 429743.3116 800775.8177 817365.018 941567.6982 609909.423 1011134.549 558656.7016 740509.2458 1064847.52 965782.0467 792655.8648 909999.7966 1019120.294 999568.2696 825166.756 927025.527 1139525.94 698844.6449 966722.5641 969964.3999 1176891.285 1135530.419 952046.1846 880096.0774 1145632.769 1176415.199 824284.5133 1169314.876 745935.1444 747596.8546 1072877.412 914708.0342 1359847.162 1199876.922 1188029.158 391762.3743 773538.2515 427929.7342 1240632.085 1120894.302 954592.6097 536530.7042 978866.9988 972331.4098 322276.0482 1779793.634 484005.8298 1236275.85 926819.5989 1220573.607 568530.2194 781620.0903 797745.1059 944250.4268 712990.4239 673663.884 974465.9657 881960.4647 788114.1548 846464.8073 893131.893 888464.5283 858865.4927 945242.5191 1012282.963 916808.6842 887468.9988 897014.3331 1029438.192 831487.1816 783595.8383 995537.6943 915646.2957 902817.5264 752034.1785 756717.1667 1056790.881 695613.6534 744342.7288 759650.0104 1075901.548 680791.9502 651484.4492 1010546.255 644690.1009 1111821.539 993180.4204 861381.5013 986445.129 1022374.807 1368030.399 641445.4122 1456770.948 199.1329_283.4 - - - - - 199.1329 283.4 4 199.1693_277.3 8038811.948 4729955.116 12179837.75 9317404.212 7842824.14 7211989.456 7092035.598 5670726.604 7053173.685 4747906.594 7556939.06 2605337.249 4889534.544 10245864.7 22908145.19 11347922.65 17804419.36 6535249.819 6866823.201 6385741.016 7173011.802 7716820.927 5050536.888 6226888.312 6005152.506 6444778.204 5390340.673 18445895.23 21036447.18 12264361.79 10510712.27 5701589.305 6981084.815 5539611.015 5382449.642 5327097.843 6468399.826 3650498.347 6310868.256 6440052.309 16258626.03 10740747.4 28216758.38 19576319.89 17393033.87 10289281.23 8604160.23 10043446 7135530.056 10210663.03 12741103.76 9021058.51 8281310.789 3319378.222 15156318.28 10133675.94 27145640.75 11784940.86 4905767.287 8766135.196 5240330.083 7505919.274 8252772.929 6188236.339 5452974.768 4977090.914 7788189.834 7576307.142 6044721.545 8505303 6034260.438 7770530.547 6059386.918 8937171.429 5741222 7424612.502 13253389.54 18557635.27 18883533.82 20806644.24 13683830.09 9888979.469 6179222.847 4335861.752 9509538.856 5232370.769 5675940.691 3789039.129 9194581.948 3983172.433 7788110.888 8250777.844 7602824.604 14522678.16 14570930.89 12096661.44 6796343.237 5141794.963 7443287.811 9264878.11 8168229.474 3516871.423 5768167.793 4732621.207 4504744.88 5537982.772 3095918.289 7055538.393 12736762.38 21679346.25 16858811.11 20044220.31 17393740.97 10944377.79 17603505.4 14676449.16 10496667.3 4288382.875 4663762.99 3152200.136 3473479.883 6692515.132 5368090.97 2445455.983 6439731.996 6553875.1 12407322.66 18443894.5 14387926.21 14634860.8 5514933.18 8707653.45 4119786.297 5800925.497 5233784.748 4262321.415 6930533.437 5206088.014 6095171.302 6354991.643 17071687.3 19516615.79 20592584.86 15094932.08 16857556.87 10778643.16 11845797.06 11769669.54 8724862.98 6239615.248 6037947.969 4977807.694 4389662.782 4957645.052 8132051.999 17037306.59 21327959.57 21092657.66 15187411.12 8858399.616 5317097.69 5415944.746 5671127.191 5655615.206 3366917.741 5364758.134 4256642.329 3464234.89 13326627.79 16995080.04 11319180.68 20300374.96 15585364.48 7239423.887 8077674.02 6060800.133 4942771.842 4749106.817 7740915.108 4054131.953 5655572.549 5823110.88 5111770.896 20512079.47 19318438.41 16387256.4 9480012.834 6196457.775 7999862.814 7523585.649 8196590.518 199.1693_277.3 C02679 Dodecanoic acid;Dodecanoate;Dodecylcarboxylate;Lauric acid M-H Unique InChIKey=POULHZVOKOAJMA-UHFFFAOYSA-N 199.1693 277.3 3 199.2205_185 1353623.961 1044312.805 1639404.051 1573294.577 171457.1219 161999.7712 403470.4831 76702.31943 124595.6125 97323.32981 83018.99521 104884.4114 131064.923 96192.90013 121848.5217 108217.0461 135583.3091 112853.4075 116593.9566 95732.99654 87542.04701 88124.59155 177983.7537 162106.4155 137488.2431 158321.8755 105452.9589 118050.9845 143436.996 125647.392 134805.4721 147485.4806 123440.5213 122291.4289 129026.6836 105352.9798 87845.98329 95226.43607 75086.65813 124410.9845 120566.4572 130631.6804 121394.9502 131534.1579 140556.9331 125352.7871 1426408.703 1416973.348 909471.0728 151207.1524 436752.1114 439155.6395 0 671761.7688 469992.416 0 131060.7713 147897.5829 0 0 0 56585.82959 106979.8371 0 0 0 40023.57212 0 0 0 0 828413.3226 0 24073.92868 0 0 1577900.552 0 0 125983.1141 0 0 0 0 0 574527.9099 0 19342.74777 0 0 0 0 49644.18832 47089.29196 393549.305 393458.7646 135370.2381 224491.0091 577579.9985 568921.7413 0 0 0 0 0 0 0 0 0 0 315064.5449 0 677723.7121 0 245536.5496 65221.58958 0 0 0 0 0 0 0 0 0 0 0 42201.5428 0 449317.157 0 0 0 0 0 99813.43503 0 0 536734.143 0 298903.9825 371378.0055 496009.0243 440070.0523 251503.2983 219231.7199 372120.8371 370795.2632 0 0 0 0 127166.2548 0 0 0 0 0 140528.3268 0 0 0 0 130287.4613 105357.684 0 108748.7312 0 144651.2562 0 248095.3904 311573.8825 188843.1014 188891.8373 2339435.192 0 0 0 0 0 0 0 0 0 500123.2166 491481.7743 141437.8523 349854.0225 354098.2641 229933.994 462440.8824 199.2205_185 - - - - - 199.2205 185 4 199.7524_33.2 0 0 0 0 0 0 0 0 0 0 0 0 339054.1587 0 0 0 0 0 0 0 0 0 0 0 0 0 0 492100.8716 0 0 0 0 1033684.39 0 606738.1072 1031007.167 0 0 0 0 0 293379.4181 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 716834.5272 0 0 0 0 0 0 0 0 0 0 0 0 0 461161.9425 0 0 678984.1071 0 0 0 0 0 0 847050.3509 907854.1396 0 0 0 0 0 0 0 0 809237.6932 0 0 0 0 0 745004.7588 0 946544.7924 0 0 0 0 0 0 0 0 0 0 0 0 0 0 472340.868 0 0 0 0 0 0 0 0 720417.7887 0 0 0 0 0 624246.8667 692587.9225 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 815453.6937 0 0 0 751025.334 0 0 0 842793.7416 0 0 0 725739.7266 690848.5854 0 0 0 0 1708452.406 604332.3586 0 0 512912.7572 0 846008.8169 0 859845.5484 0 478527.4092 0 0 0 0 0 199.7524_33.2 - - - - - 199.7524 33.2 4 199.804_30.7 44386671.55 4450110.826 5574193.987 4882191.766 20721970.61 23685494.06 33543459.91 55300770.6 46615239.52 34100429.9 55648128.68 52060038.53 86612994.05 54213064.22 53164098.9 81237612.62 75077269.09 54804725.62 84413627.79 36423054.21 88688085.03 44148384.2 64549177.81 41931543.49 77122240.18 81990168.94 67722812.15 117659507.6 55756657.4 70514495.8 51898222.13 53905725.79 110861692.8 51429890.25 85992689.51 144503215 71181501.61 39970568.62 50800052.72 48948514.52 40644803.59 75283921.72 40115951.28 44847075.5 37237220.5 36563551.28 3937093.12 4433255.945 3350456.119 0 0 0 40271610.64 37201084.81 30376639.75 48568662.55 34165277.97 40357652.86 60428979.84 54080434.05 34449821.73 38144768.18 27247007.82 74803085.55 81272883.86 66913707.87 60405842.8 77143422.07 142024383.7 56920585.2 52599706.33 61752784.84 59977419.54 41444132.03 50194076.23 76425571.84 59698442.32 56002907.95 33582928.29 53959373.97 71170058.43 48851814.37 84577323.77 57606360.45 64538794.23 116117876.8 73511489.26 31903123.74 40266769.02 73469656.43 39211918.38 93060889.16 95082120.69 89975513.51 60893838.99 0 0 12218732.94 3475996.856 6183627.969 27300873.15 29202464.05 85628623.18 63008746.66 63772463.77 34015056.41 61107739.43 48564365.21 80700135.5 56267568.52 151624344.6 62817639.36 47161846.99 81204035.12 44848705.21 52833848.17 48689887.31 60625080.76 51725577.45 42477225.47 35571466.9 31538481.5 36918239.64 43946754.99 112043936.5 112337122.9 35097630.34 67491503.86 67030383.99 120151356.2 63726987.59 59859039.27 79754791.11 37552297.05 75123917.96 32880242.11 46770984.79 44809548.92 38938238.45 30233337.18 66032581.93 98952571.82 24818399.22 2997323.012 5041473.498 12323356.93 10507817.24 10371825.77 30928067.88 30562914.76 62963040.09 32472847.68 39806767.28 37339522.77 47403668.73 54957200.6 54043104.27 92738089.99 55028265.09 62743840.64 27581056.71 72975373.02 42059082.94 49112284.02 27858418.68 92404178.39 81394616.96 38221698.87 31811518.41 96980492.89 128292490.7 32649501.07 45726815.58 72576382.81 44881496.81 73805377.87 96014935.27 49237283.54 70310093.58 111114719.7 24363046.91 109308429.7 65536981.57 64445837.34 45257359.47 73365473.16 70292535.67 24602015.91 10168788.9 12198035.13 21738562.15 199.804_30.7 - - - - - 199.804 30.7 4 199.969_20.7 555708.9421 0 0 0 853396.9279 1062716.381 453940.9934 489680.073 457451.1446 459466.5164 463206.9959 417505.1347 414847.6686 465153.9211 464220.2952 461282.524 447124.401 443352.0522 471813.702 440534.3342 514699.656 470355.8621 468819.9785 467152.0908 619597.6782 1354196.37 408557.282 535916.2884 512882.0187 468544.5625 477209.2128 460464.6054 460646.4053 503729.0074 497915.2119 871281.0444 473881.2236 489365.5446 458009.5819 458722.4767 492145.961 477273.8568 640998.2835 475357.1712 411045.0802 587304.2868 0 0 0 735103.3911 305662.5517 0 317706.6768 307705.6444 484828.66 412064.5698 529290.8555 436908.577 501620.2578 346043.8102 380923.3386 355075.4045 480136.6695 573550.6162 493845.2592 575681.4307 568490.4942 467784.3935 566072.5221 555243.0062 552307.7005 772954.2137 470747.4403 414397.0694 564124.6487 694143.3189 547011.4045 531070.7829 569181.022 532855.9586 606133.6335 620700.697 585486.0263 756452.0228 533042.6485 393764.4574 606176.3698 631638.1782 601744.5456 593404.9786 690806.1425 1038341.833 519546.9904 629855.2518 755638.5345 698667.3634 271436.0631 286475.966 267827.1452 304797.4872 1037903.529 414608.764 477567.0357 465949.5727 474158.8742 649795.3669 603811.4374 711883.4459 693754.6183 272887.444 715262.5638 458653.4708 575055.4237 513908.4708 515441.0823 565281.6744 621783.8761 521970.32 477195.612 542773.9568 487480.418 455334.1158 543714.5245 518439.2814 508367.8346 536814.9802 514577.0335 545657.6569 535835.8738 521982.6077 616753.1795 478055.1926 504430.1849 635988.4589 651358.6976 576006.045 544942.7361 556795.341 600735.0438 1286029.082 570803.8791 438727.846 362668.0921 350100.5663 147540.0445 121379.1689 210715.2415 176644.2968 415148.6006 481632.7389 538227.0042 485560.0218 448184.0627 568674.1092 517034.9185 554928.9686 641236.202 443867.3376 1076216.52 497938.9686 830642.1281 556253.2118 916850.7774 590928.9455 696819.4559 495004.5185 508130.8865 392275.691 466861.9042 606380.7796 468466.5177 436844.7936 434967.5006 534130.5202 576741.2252 442565.4681 535526.0795 519523.2931 746310.4221 586626.204 568880.3667 660181.8287 577875.9911 828920.7518 603986.7941 532770.619 476741.2895 536931.4273 441197.1767 71065.96934 1148259.123 199.969_20.7 C05824 S-Sulfo-L-cysteine M-H Unique InChIKey=NOKPBJYHPHHWAN-REOHCLBHSA-N 199.969 20.7 3 199.9773_25.2 0 0 0 0 1268170.887 1394140.784 599696.4949 538031.6926 1535157.195 370873.9682 368208.6515 959743.396 893462.4448 27654.38134 734048.8019 354555.2609 56864.38051 355985.3121 473528.7013 1128684.22 458818.8692 196649.5835 1288468.768 1511367.917 284379.6792 0 1543021.935 1388490.919 1153417.397 2912734.746 1640503.757 1161708.772 346921.5579 674596.9808 39533.05843 1926120.634 1320706.872 1310739.258 1440292.805 1970632.667 1165374.8 1805964.412 213802.8931 470598.2597 199756.279 462445.3989 49364.05156 34035.23398 0 0 0 0 0 1188009.546 253129.4478 762792.1452 357384.1507 475930.6051 2068834.092 755301.029 759226.6712 605251.9311 903391.4347 349768.8495 831545.5125 485733.5944 852268.2028 1637626.275 1250679.598 2506001.834 1191725.408 670772.6781 434351.9879 521496.6395 509544.0753 1029136.488 1670283.426 1781744.985 670349.9411 2356538.724 1173487.688 1203466.445 981597.4689 2472353.745 1287815.982 1626026.574 1171900.915 0 0 959589.0991 1169317.169 789444.9055 0 347131.7454 0 0 0 939766.7646 0 0 0 836179.6595 685096.7027 1026898.855 1795038.024 85856.32724 1529815.133 97865.96624 344606.2699 1185628.035 476107.5713 231456.8636 1368240.632 59019.23278 1470607.576 315638.7844 628649.5535 1138399.844 917723.004 968741.6339 54898.92611 230977.2902 1314296.199 1202193.067 174020.6635 561729.6889 1794652.224 1226238.927 1382026.797 84062.8189 1313477.343 1491841.71 2306994.204 1218051.476 2811184.175 1368833.915 1122813.156 1655843.243 80197.43555 1261097.522 476013.0595 36039.76875 133392.4203 207988.0428 49874.66613 0 146999.2547 0 641783.516 972189.682 178417.2278 944415.1678 1049668.996 1265572.2 1364965.183 967486.8364 1161404.653 2867220.835 617045.6914 1478172.392 175048.1817 875961.9582 876756.9901 1720911.64 1522463.716 1639257.315 163546.4577 156104.7316 289867.32 340963.6448 194894.6796 1704457.803 1228400.741 170037.0317 184851.3887 1114639.896 181339.7791 1255639.986 1426052.321 183305.4933 2065826.045 428674.294 1366870.986 1061149.73 1735692.761 185968.9377 178383.5549 422923.6506 460134.9049 285562.4277 0 199.9773_25.2 - - - - - 199.9773 25.2 4 200.0403_23.7 1025396.709 1818898.185 1988947.891 1950570.687 1857886.168 1960174.257 1554763.755 548707.5622 1615511.202 2646792.316 2321812.014 2128615.784 2518769.819 1817269.782 1559219.197 1293611.755 1519495.72 390371.1719 1740974.13 2111265.92 2617017.91 3178888.312 1079708.405 0 2084957.307 1171705.968 1587891.878 3239976.204 1290606.405 0 3059359.57 1741409.292 0 1827482.108 1058351.744 4010634.018 0 2721292.376 1068879.234 0 1500313.185 2488125.594 5392879.95 1195737.984 1373368.818 1731470.67 1589589.213 1450138.059 1717862.325 1806891.805 1620589.532 1587775.554 2030507.17 1827844.561 1130774.055 978494.7694 2164531.637 671007.1224 2503560.725 1364943.506 3639205.194 2562269.564 874645.6173 991223.2565 0 4184712.233 0 2163539.869 2870594.556 3048265.729 459227.1716 2392470.989 5178033.662 1763678.59 2085480.077 1370013.517 3121372.072 0 0 1397891.062 1594264.158 2005587.344 727217.3991 2044281.31 2112499.433 1981832.001 1475560.897 1699810.404 3837963.977 3459474.905 1812837.589 1083579.022 2494810.936 2166088.63 1677354.824 1941811.046 1037825.838 777350.8834 1135863.361 2384756.216 1033248.718 3077949.862 1094235.024 1019199.907 3196612.482 700174.0283 3553794.167 718649.5893 1798835.162 2062307.199 3437803.992 696951.6119 1121606.822 0 2751157.466 3429744.973 1094289.671 2223673.93 155867.9999 1472678.912 865245.5396 3860366.155 1964114.051 1679780.555 0 3105354.239 4065971.489 3194819.994 3138911.297 2796062.166 1185482.058 1950170.681 1899929.15 966351.7878 0 1903633.23 759186.3895 3467082.827 1359407.77 2144041.116 3784444.427 2748920.446 1001238.588 512613.9108 930585.0326 1954126.799 1652982.578 2160089.944 1519867.772 2933753.115 1708888.307 744841.6524 0 1291104.128 1570450.475 0 0 8458653.081 3231653.254 2291516.773 4198781.864 0 2627706.312 1798221.579 785642.8506 1855880.446 1026814.992 1950324.195 1235611.086 1191787.663 1826167.074 1731709.362 1509270.98 1747390.256 1936543.439 2124080.788 3301912.999 750974.1467 2702937.097 1890253.987 1203752.446 949801.7852 1137164.983 1947592.867 862649.464 1556330.922 502020.7071 1267205.979 2844571.109 1084444.382 2269040.915 200.0403_23.7 - - - - - 200.0403 23.7 4 200.0551_21.1 0 1697156.967 0 0 148970.2421 144538.4394 882222.2999 50666.55126 419868.6045 20842.95472 25992.66156 111068.0771 116940.632 830572.7517 835991.7702 204865.5468 59687.32013 269152.4459 280019.1054 30855.62306 75969.09497 56585.16233 88637.15002 44504.12859 250256.3967 108793.1094 65820.59989 262253.3844 485681.0825 60664.64815 313434.8247 49981.17266 82732.58999 0 76907.65253 55926.845 132676.4978 61786.91006 0 41597.38435 18869.04355 906117.3976 76560.01934 48099.89428 126234.8758 113604.2902 0 0 1958485.269 1763377.243 0 0 31407.20082 53724.67444 61861.72909 56099.12067 0 0 58399.07299 392476.1329 0 103753.1297 48286.43267 141314.9 0 54880.82723 54763.84561 52733.60611 172264.3073 0 0 50771.49672 187390.3121 0 146410.8067 0 50519.56509 0 24748.98107 484342.458 54048.66675 0 67774.26116 785527.8413 0 331713.4438 579732.6439 52364.13135 32441.13121 257043.2304 0 540382.8329 138965.1603 154322.1336 0 0 1492078.699 1667013.229 0 0 34399.26156 69114.16872 0 525820.193 149816.406 368591.8188 363598.5714 313607.7142 0 176267.3309 50050.19347 356547.7531 390472.5583 82181.43906 0 56925.64811 0 168477.0665 51418.97388 0 25838.85689 38294.39378 78503.74051 358033.7288 147838.6825 121620.4309 76718.33742 97384.62501 102937.4476 83029.70943 156290.0483 42244.4747 177435.4198 42702.09424 118295.606 411327.5173 60961.37171 37659.6935 0 112323.7997 64359.17538 135755.1225 0 0 2123242.745 1347095.617 0 0 0 35803.71989 0 0 0 0 95776.88054 0 93770.29232 76984.32768 36527.66398 140230.6993 0 97010.90156 59316.81299 0 1064244.735 0 912158.3513 54625.52114 451032.4177 0 0 67628.01162 281448.4206 0 31386.46862 0 0 547645.421 0 0 0 493522.3099 0 0 247749.0653 57356.61234 259024.7833 0 0 1468040.668 999700.4432 200.0551_21.1 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+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple InChIKey=MSWZFWKMSRAUBD-IVMDWMLBSA-N;NA;NA;NA;NA;InChIKey=MSWZFWKMSRAUBD-QZABAPFNSA-N;NA;InChIKey=MEYMBLGOKYDGLZ-UHFFFAOYSA-N;NA 200.0551 21.1 4;4;4;4;4;4;4;4;4 200.0667_20.1 0 0 0 0 756541.4163 421294.1173 0 174036.7613 221596.8725 114864.0607 185616.2664 154955.289 86541.04059 227389.4842 283954.2433 195695.5414 595676.5626 125283.9815 889074.264 118959.5704 153940.2954 126620.4239 0 56948.97203 532504.7462 429076.2799 23745.40491 50167.09892 99971.22425 30742.53019 0 0 276158.6019 0 160670.2956 0 543898.4073 551042.9824 141235.1072 102359.0121 27982.23758 59391.49197 662224.203 0 468493.5688 353613.4417 0 550710.3014 0 332196.3044 185069.3971 162854.0337 160726.3053 160551.9214 199254.9339 339084.672 182302.9418 190809.3631 120719.7018 209167.0446 98754.68348 112603.2959 298557.3672 0 0 106595.8324 106813.0975 57549.03764 0 0 0 72396.57979 120422.8 108295.5648 181836.5568 127681.376 174403.801 80261.82388 167185.8601 0 109827.0392 0 229781.0983 144660.5263 113271.0188 0 260688.702 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1843722.656 1709820.114 3129665.875 3464443.231 1772063.646 1704777.43 1756293.111 1873118.084 1775050.387 1723591.301 1529126.004 1457579.473 1687122.162 1610789.583 1869678.58 1776439.999 1812540.379 1736146.222 1788910.917 1730543.279 1899122.061 1551481.892 1680814.802 1695355.188 3430706.687 1593435.089 1742648.284 1594109.962 1607866.912 1641462.501 1536423.961 1504881.467 9952464.32 2110463.817 3631902.92 409722.5616 382594.506 310599.7781 4578557.111 3975408.369 1736056.937 4613538.806 669229.89 4266361.558 3516729.102 3147747.934 4124680.929 2904283.769 539440.8491 1836807.052 3020141.995 3260272.328 4164184.011 571949.3282 4573884.485 1415191.844 4581763.902 3270946.114 1907708.388 2737408.049 4254217.993 1524429.75 3078710.651 3696034.82 673942.2321 2945577.257 3909240.942 2550671.37 1520448.352 609837.7048 3088986.218 417818.7103 4576734.353 3250796.355 3564719.976 573948.5753 2572457.666 1844720.398 488970.1826 568433.2204 393441.6251 421629.9313 554821.4537 1115353.262 977719.0067 1029060.948 3771838.739 4019345.776 2458884.244 5569753.317 1278659.942 1402194.572 2118835.194 3041780.519 2302106.73 996698.463 2538080.06 5576885.677 1224693.281 1254334.123 4365984.732 5611890.65 2976206.812 1230164.03 1240363.731 1245241.947 3234084.461 2398735.409 1300136.176 2628858.369 1187965.958 1206723.133 2064028.843 1256753.362 1090665.915 1158201.052 1274277.333 4770972.31 1197401.246 4631807.938 1231746.163 2906507.025 4169969.546 2917222.688 1241082.912 1228519.542 1121439.805 1153593.902 1028174.411 959488.4546 994912.4653 1437299.398 1327456.444 1385754.448 4304588.286 5820110.939 1775118.815 6954943.905 6097359.241 3555588.757 1670586.817 1685364.302 1943688.586 1670894.117 1748964.726 1774317.928 1820325.966 1662465.478 1696384.901 1716337.266 1749555.725 1667071.453 1765779.826 3856894.783 1878591.332 1611894.144 1579607.626 1686877.199 4648851.951 1666297.681 1503913.063 1538362.226 1624762.557 1767050.7 1779579.426 1538777.482 1557216.448 1629714.495 1672245.832 1546018.098 1664769.219 1695624.184 1684838.077 1430168.245 1299115.107 1301132.637 1642438.798 200.9304_21.9 - - - - - 200.9304 21.9 4 200.944_22.1 1322190.419 154199.1412 78349.97484 63859.13102 535945.7779 715161.787 75509.94495 174762.7028 903160.8833 178067.2064 300047.0663 74741.54125 299361.508 72368.19099 139407.7988 70855.89406 530117.4296 99469.67932 837207.335 61985.79466 332486.9383 334436.7473 65398.14437 444208.9151 590510.7744 430918.3498 60491.39039 203776.009 82908.67994 69687.47924 56076.80694 60981.60009 517353.1044 271874.96 333770.3073 733199.5431 65269.70943 61728.18946 49893.5469 40392.79271 36278.4627 172749.9018 575459.3758 373916.7659 800495.0404 695168.8295 23499.43116 24772.75085 24143.5667 201629.4375 152168.9297 132117.1996 197206.4781 207695.8135 192956.8803 172900.6722 257279.1457 202146.3237 197931.2702 203382.2446 195296.9418 249593.662 198526.2011 244044.1722 241141.1653 218361.709 295872.8888 326906.5315 259740.7523 227412.3352 259862.2973 222410.4377 219005.2579 368370.6562 313205.8487 901664.794 189705.8708 249405.5871 339943.1947 274654.9662 172262.241 206640.2909 309260.1134 202862.1599 228137.7671 265207.7194 237801.2361 336606.464 256952.2536 256931.1431 245433.6237 199292.5745 1085869.474 792459.7902 230839.9048 216644.7257 376344.0097 185166.3743 232320.049 180526.3946 164518.1774 239641.4587 182644.1387 200353.3629 189202.487 266559.0815 202374.672 141284.9856 150013.1223 1575103.403 287678.356 188620.05 167615.1965 239705.7488 203359.6871 219514.0876 166716.6668 186745.3068 196070.4224 180961.1176 153520.7557 184501.2787 232957.9745 191846.4145 176392.3161 648108.1568 266658.578 1152746.998 701404.208 695786.8667 164892.8199 209596.968 216704.8429 210621.0163 647214.9846 268772.4954 189561.4397 262167.0776 221915.7794 179568.9324 202810.5431 205383.2923 181377.4721 191657.3712 231121.4992 184248.4027 164840.9488 161127.885 142196.8063 311883.98 190342.3914 232357.5385 231712.2293 226417.5873 213932.9452 201912.0002 174575.7368 249768.8442 224897.8143 190736.3596 180661.4848 635379.4726 177424.1623 1011151.037 582555.0786 190288.8269 211610.339 241247.656 275623.0516 119316.5364 113864.0536 124510.3884 119563.4401 613058.9356 879757.0718 128464.3339 443851.6235 135831.5088 160194.1517 138560.1274 143153.36 138705.2902 123379.1955 741401.9443 132819.5374 458971.0671 484757.4473 136504.0757 130432.5905 135808.3715 1094034.608 200.944_22.1 - - - - - 200.944 22.1 4 200.9484_30.6 44025.52165 0 0 51913.33391 1192198.899 510724.8943 34221.86269 329437.2982 629820.5415 590520.7926 525033.523 320028.5585 609963.2374 609932.7252 253248.6679 614202.0281 0 75364.38952 499515.264 9248.006048 440550.5184 970036.9623 0 373386.4146 1295844.921 1441423.843 137645.4663 500076.6622 0 0 0 345579.3371 1142875.883 80306.29976 305782.8277 672450.4055 428028.7285 378135.3484 0 739983.3326 693761.3228 1152396.233 558357.1578 244137.1547 1223740.512 1267602.91 35361.7888 0 0 114475.7635 208697.2331 182914.1673 178331.0512 394225.507 182021.5629 238927.1177 196392.3505 233434.241 144174.0409 346985.1468 216854.5792 222186.6156 1041457.092 292501.7285 310020.4596 150008.6141 124431.6621 166587.3227 116862.396 1314685.772 135409.314 1219438.021 438542.6236 130182.8365 0 993599.1045 237734.7546 161109.9343 461011.6634 278543.8836 312094.9427 221223.2415 1099951.987 462552.8714 495462.4754 657167.3146 952797.6005 139522.5379 160759.1832 872764.3944 115261.3792 702160.6755 1172144.763 1101360.711 169333.5228 153483.4805 98867.8157 103412.2312 111219.8288 106475.8341 72533.65117 101103.7672 1029669.534 231335.8505 98652.67736 802369.591 391470.6074 250363.693 684952.0501 623024.7764 1374399.119 170109.4315 866731.3581 508589.0663 217580.842 124099.8926 211276.9529 529671.4123 88628.41494 1068569.564 58256.8914 0 139438.8259 637529.7375 279248.4503 280853.4663 308898.0278 60546.51149 976817.4124 639439.3678 1173345.788 159791.6192 213444.5199 144564.0205 699834.2349 548094.1755 90157.36391 318815.4505 924971.1057 118897.2479 792070.7955 825772.6755 126210.0635 133231.4038 152776.8484 11806.6809 14451.72123 38247.6268 0 18534.45971 1206258.054 0 0 187240.6445 356977.858 587627.334 894441.2042 0 0 673109.9982 321878.9732 1013916.909 1526346.44 543313.1977 327793.9198 0 696050.3441 0 12742.45976 1067132.513 683191.9556 535829.669 166863.7685 713817.1385 1142786.206 883584.0753 447841.4616 0 273476.1875 425369.9339 122867.976 513159.873 379414.2581 507161.8362 629620.6848 627916.6587 532612.1164 32669.77007 0 0 0 200.9484_30.6 C06599;C07093 25-Dichloro-25-cyclohexadiene-14-diol;14-Dihydroxyl-25-dichloro-25-cyclohexadiene;36-Dichloro-cis-12-dihydroxycyclohexa-35-diene M+Na-2H;M+Na-2H Multiple NA;NA 200.9484 30.6 4;4 200.9519_143.2 1689666.332 590335.1531 618395.8221 765806.4887 1217533.788 1196218.899 1306803.114 1105645.578 904853.4433 1094951.143 937645.6792 1125157.261 863630.5907 1138982.7 1233454.498 1012031.959 656350.0014 930066.809 806826.6977 705302.9028 1240588.839 794608.2543 697089.7259 532709.1061 843307.6903 1138735.024 816170.8188 818174.7387 434360.0608 1235947.336 919102.1825 765592.2655 725059.6878 1056447.574 980007.1958 975266.6224 484099.7339 897979.0008 1507227.917 1170480.59 561162.196 1128843.444 1506848.362 813948.8157 1049762.909 1050917.013 735331.4662 783618.5386 1221459.927 620425.3848 536351.605 441470.0837 838965.0175 835454.4574 750075.5339 498573.6862 742832.8381 775224.2098 818677.0312 786434.3079 1096749.773 1032135.516 980880.8916 2628706.633 2088802.38 1256031.24 1315329.921 1228751.193 1187087.181 1164786.295 1052286.031 1024292.639 872244.0881 541851.8737 1056016.211 692745.6058 1104499.606 1004232.375 1027356.416 967007.1378 979973.3542 873694.2478 858276.4512 921119.2216 1063556.762 1029168.417 1023560.853 929113.2621 730964.4402 836310.0237 1052308.105 1111335.754 1061491.612 1127108.406 604512.1867 758687.918 508856.1292 444016.2104 586823.0658 313896.8803 1464856.394 1242182.404 671370.0545 1030332.417 969837.4098 949488.9368 1008333.616 1083915.598 1156823.831 815245.5952 1187937.915 1239103.541 864396.5158 1151848.854 1088009.283 1102678.923 1296372.577 1091048.766 1193464.209 1016582.091 1849661.385 1526838.78 929325.594 991027.3423 1060833.853 1020587.058 1105954.911 1147254.096 898635.181 687111.0955 935767.127 863301.1247 963182.2302 1410572.299 986627.2198 1056382.808 1217786.416 1356174.591 1069689.094 995842.9891 1485036.711 1417699.357 1081754.238 735373.9346 513408.3282 707084.317 469317.718 356052.107 1007270.06 999114.633 355936.0681 1074780.66 1196771.691 1327825.071 1087967.066 973949.1683 963529.5061 953849.3465 1055076.404 1123285.943 891533.4576 682011.7818 879234.3078 1013561.242 992759.0398 680928.0957 1175341.477 1412686.205 995157.2609 1019562.818 1102906.963 1084335.685 1583858.715 1129321.691 1065459.927 1048399.982 1165647.796 1000506.363 1773668.267 1226696.844 1277483.325 1280136.241 1204059.406 1113225.46 1073621.5 935414.8809 1263379.178 458034.2782 959267.7774 1167246.282 1169466.265 200.9519_143.2 - - - - - 200.9519 143.2 4 200.9716_19.9 743959.1847 0 0 0 0 283326.2145 0 0 77782.68222 41635.22054 23397.00293 497991.4102 0 0 0 0 0 1367539.846 446195.276 653914.395 356262.1378 22247.09092 77361.87025 319184.8275 1320050.897 281012.4341 0 1233386.684 48428.89771 514347.3759 672793.4879 0 101717.3755 0 42112.23215 1660017.624 0 263394.1571 0 703563.2293 115693.5168 77836.63886 0 22747.65405 105207.4856 0 0 0 0 0 1957097.315 0 0 0 0 0 992270.2673 0 0 618663.1006 1103753.173 0 170204.9858 537700.3399 0 369573.0079 0 0 0 0 0 0 0 0 0 0 317699.7812 800422.7779 0 0 753712.7373 433580.4233 972221.3139 0 416083.0324 0 0 0 0 695589.4267 0 0 41272.77499 0 402942.2141 30693.99717 0 49497.66421 1924011.935 124171.8582 0 0 409720.4985 0 902671.2514 77103.1701 223694.3403 111609.5091 196336.6254 0 657919.0002 74813.63968 78129.47385 124598.9715 347591.2648 77737.13818 56255.94503 378937.1823 252017.1358 1846010.314 349875.7235 0 418776.4607 663734.4799 899510.8299 0 363375.2585 330970.7954 64370.01187 0 0 0 0 460573.6137 148443.7788 516156.4931 675358.194 0 1332042.976 76955.00271 69937.15724 49287.91134 232172.486 789220.3095 0 0 0 0 0 0 744004.6264 0 785160.5332 0 538851.9841 0 1053309.382 65531.53361 360173.3403 783862.1026 41555.72459 84025.35203 1236728.755 98112.57964 451897.7052 55857.21669 201870.4135 0 0 212160.0018 420168.6205 87895.97581 916887.5279 193689.6281 131146.4149 163255.9159 404390.5178 274014.5514 349364.9098 358568.9049 437496.9298 179104.9644 144466.2861 140208.7223 152048.1095 119473.5872 281874.8575 1626902.555 221820.048 0 133986.2858 200.9716_19.9 C14397 Dinitrochlorobenzene;1-Chloro-24-dinitrobenzene M-H Unique NA 200.9716 19.9 3 201.0217_34.7 3727391.104 4613790.074 5800714.654 6197220.899 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 5303014.278 5570031.503 5866399.661 3889631.056 6763966.771 6689949.578 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 5911445.076 6282102.174 3803780.855 3845683.109 5564573.609 6008108.326 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 0 0 0 0 0 0 0 0 5571577.846 5340022.702 3438224.869 4440775.331 5512143.249 5888996.806 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 5645602.817 5586395.9 4627313.805 5806077.328 201.0217_34.7 C03089;C14623 5-Methylthio-D-ribose;S-Methyl-5-thio-D-ribose;6-(Ethylthio)purine;6-Ethylmercaptopurine M+Na-2H;M+Na-2H Multiple InChIKey=OLVVOVIFTBSBBH-KVTDHHQDSA-N;NA 201.0217 34.7 4;4 201.0247_188 0 78290.45881 0 0 3266083.965 3133807.011 503876.5144 924659.647 1976969.204 2296372.943 2315513.864 1897068.118 1096467.486 1509044.757 802920.0878 1201185.168 792111.4934 583898.2124 809620.4302 908965.2089 984202.0756 1928440.853 455798.8619 522889.5518 1429465.775 1364270.288 527534.2605 405648.8142 664304.6266 665207.7965 755682.4613 423180.9865 896412.5318 456459.2117 734133.294 466697.5605 626480.8428 783180.1868 237511.6545 381914.6215 194001.9979 628648.2198 840224.7974 438835.6937 1171348.637 1119448.298 0 0 0 0 0 0 1122307.135 917817.5135 1123908.053 0 1227440.315 1084869.035 737972.33 1237214.996 846712.863 0 1742656.09 608120.0773 631939.7993 596322.1685 948736.2567 412860.3031 1236092.363 717838.9491 989121.8124 459418.7854 550014.335 515014.3079 706702.803 1183971.095 503596.4151 1021780.17 434985.8134 821605.6892 778156.9936 0 1148455.465 1494681.699 734058.9745 1406562.162 966882.4839 1122485.014 283031.6847 1406220.707 314563.6778 980763.3278 1453880.054 1339327.33 503207.6917 816452.1507 0 0 0 0 0 287749.346 1311383.512 507123.9833 1518869.138 434067.8617 689993.6413 785670.2049 485855.123 1969584.557 893587.5532 623315.6066 1726517.211 656491.0083 463034.2519 409592.1355 337488.4905 555495.7688 815912.2125 1004251.306 358142.6236 0 809020.4894 669925.0184 817072.7146 1057698.682 635446.5352 937303.3061 0 0 1363738.753 732318.6614 1220887.72 912466.4569 1351163.141 1014492.475 369238.0991 0 1107015.932 655864.5943 957367.2542 656808.8901 625138.752 690472.8012 1529052.457 0 0 0 586180.4413 568437.5938 860740.7241 570999.3118 444905.8596 600544.1121 1585616.665 966667.8786 784684.0806 860451.4605 445566.5376 939798.7661 1688587.546 1554134.956 1548649.94 1294574.724 998964.7324 1250171.612 392809.4945 0 355936.4913 937890.7837 919392.9583 789194.8564 1101812.966 1063651.004 1343449.85 1374471.051 730382.3702 423441.9258 979057.0364 202762.1858 0 0 1439097.156 1061939.721 638305.1543 491942.4268 958747.8427 0 739511.5278 1600792.588 0 201.0247_188 C12248 5-Hydroxy-2-oxo-4-ureido-25-dihydro-1H-imidazole-5-carboxylate;2-Oxo-4-hydroxy-4-carboxy-5-ureidoimidazoline M-H Unique InChIKey=WHKYNCPIXMNTRQ-UHFFFAOYSA-N 201.0247 188 3 201.034_24.1 9698837.778 6698791.352 7478642.965 7840295.075 5939156.101 5621745.99 10395844.02 3143752.337 9325792.453 6235165.2 5205953.196 5036196.604 3301948.617 10522731.56 12359302.12 2759984.684 0 3843356.388 6998268.046 3855482.215 7806200.85 3126170.574 2141814.404 1857157.368 4792106.97 5433509.794 3358247.857 6187936.949 7616388.134 2630170.434 5449577.387 8305358.082 3756201.382 11323574.23 5622093.591 3886940.906 2672680.193 9105866.56 7451583.067 2258898.031 6288183.584 11692462.68 1626367.3 5416809.347 5522036.5 5884347.026 7204576.076 6843802.79 8585240.042 6747591.919 6973889.552 6290601.615 3780579.992 4141072.512 6864276.286 4988736.207 6062315.196 6089771.822 4675144.289 7218042.743 4114345.749 2865024.333 9789252.025 6516997.475 4050952.956 2291324.173 3993722.354 5275258.812 3823765.685 5918565.867 3740665.009 4758415.307 4016916.363 3615024.576 5499364.055 10198499.96 3970891.412 3434577.2 3078390.193 10185888.36 4075964.476 12715281.84 3198070.174 13352390.33 6462935.627 16052975.16 7786317.104 5238966.106 6327246.819 5750716.726 9340084.135 6822049.861 5363385.851 5031149.45 5399523.134 5530519.426 6964374.587 7970014.75 6265226.822 6351690.824 4068398.86 3650396.099 11799926.33 6827297.637 5245738.377 6241995.659 5638250.975 6073431.937 4791104.619 8037888.118 4507250.363 2779500.391 10324352.48 1347943.182 9530428.077 3492580.226 7416322.731 9961695.222 4247128.973 8330728.471 4150004.452 3090153.872 6455540.214 3979519.02 0 9228751.337 2633330.621 5609278.298 5083890.167 0 9029022.772 3209486.99 5778347.734 2116696.003 3017399.816 6409002.587 3872375.144 5400881.323 15603452.61 8420955.244 5060019.177 5024007.065 5585401.516 5562770.97 8246134.048 7524040.018 5752545.933 5607927.285 4322261.33 3815283.972 8517663.36 5338883.964 1796421.402 2679048.138 6118995.781 1661682.426 4553187.063 3565147.558 0 5803039.128 15218150.84 2797412.593 6575454.708 7235517.448 8065559.464 7277021.418 4526981.162 3761808.805 4063928.309 7513472.414 0 3686450.367 3074012.259 5775728.735 5537939.886 13444851.56 1664203.129 6233783.801 5711715.095 9538842.918 6117241.368 6749984.991 7640790.575 10887829.75 7154032.428 4584639.066 4698986.536 5816481.838 5638301.591 9847177.798 8355463.506 201.034_24.1 C07928 Chlorphenesin M-H Unique InChIKey=MXOAEAUPQDYUQM-UHFFFAOYSA-N 201.034 24.1 3 201.0392_176.1 12337104.05 0 7362210.79 10051763.1 10692787.91 15718168.93 18348724.25 15509942.18 19334011.08 16012457.31 15584064.71 15480950.55 18591527.01 18987911.74 16087974.1 0 0 14243929.21 19462497.99 15283605.97 17610505.83 17417644.94 16854594.69 18030119.65 14838755.53 15626538.79 16887673.03 14137230.84 16575263.96 17433595.62 18212743.21 16400812.87 17232389.72 18432084.51 20738170.44 18896303.88 15800951.35 17375912.14 18707594.19 19155437.44 17852602.94 17628774.46 14506806.93 16698558.04 21020161.1 19038021.7 0 0 0 0 8840996.911 9418561.238 14066031.87 13330228.26 15150450.05 17441015.4 14055655.72 17600807.85 16480826.66 17250347.99 13435304.7 11774169.71 11119329.73 23103438.36 30348653.24 25611039.14 7008324.141 12101889.83 16503088 15859384.16 7435463.161 16028472.52 12166056.88 19800262.97 8047332.045 17725398.04 12269619.96 15553320.96 12449797.89 16388413.71 18940619.65 12508442.94 15418913.77 15903042.31 16469555.99 18076061.49 13144987.4 13589744.99 13682195.14 11050993.27 7334512.142 15094119.18 18234393.34 20214428.06 9662964.765 8885377.998 0 4952924.275 6738973.311 7384201.462 11293308.32 11243508 18399939.87 15343163.17 13223133.38 15623023.72 18980650.64 20416359.83 16295646.77 17373452.01 17422330.37 16043579.69 15888975.87 14468714.78 13598000.22 16496300.37 17071178.9 17733824.05 17016258.22 15747424.27 19534768.21 19750614.92 18547426.41 16650228.51 0 15268052.44 16569316 18170548.36 17500215.19 0 17021615.81 18064338.84 19523911.69 18443897.16 14906378.98 19855972.09 17312268.31 21449433.07 17070660.73 19378457.95 17594017.88 21749641.36 8569974.709 9903372.168 0 8527517.324 10419487.82 4764339.786 11433815.66 13308239.26 12062045.6 14372134.56 17333408.76 16195618.8 19863462.25 19003004.96 0 11645050.86 0 17555766.73 18157832.13 16987056.68 17653585.64 16239164.78 19247472.33 18156320.23 16189278.9 20532063.56 0 19434902.64 0 17208130.3 18363388.26 20406804.74 16816151.58 16182170.66 17049507.49 19574985.83 19384363.94 20322297.48 18741633.88 17311620.62 17659530.04 18708370.75 17104674.94 21589706.68 21035096.26 7255815.281 12288656.14 0 8488759.888 201.0392_176.1 C20581 cis-(Homo)2-aconitate M-H Unique NA 201.0392 176.1 3 201.0394_246.1 13548582.72 0 11616203.4 0 0 0 4367846.859 3850007.975 4844299.922 4113771.336 3859192.228 3727548.219 4456335.341 3781874.891 2774459.116 0 0 3454715.164 3501546.939 3569703.492 3599938.853 3589865.968 4541159.907 3933909.7 5645384.447 5021795.586 4110059.289 3073624.95 3326981.692 3795410.417 3682583.605 3930516.67 3278250.537 2935973.726 2868724.103 4765495.698 2971500.703 3904138.544 4176544.387 0 3630068.406 3405371.831 2072861.583 3652938.146 3839077.087 4460113.817 0 5825054.752 0 0 1487085.465 2874397.306 6764853.783 5691202.729 1781175.688 2590358.249 7171854.991 1479522.562 3070272.445 2886944.486 2284833.573 3420227.041 2811470.782 3667827.115 12421705.16 4049748.667 2055163.847 1255987.001 2991899.023 2692799.927 2188121.286 2199323.409 2391787.916 6672317.829 2261724.582 1876659.484 2777349.222 2725597.552 2856231.152 2611072.017 2786726.79 2649821.471 1969012.034 2943997.247 3010446.691 2643058.758 1421878.682 2764231.242 1742971.903 2690592.12 2378049.942 2642242.527 11933936.38 5805054.532 1424234.87 1579052.758 0 187352.7893 1980132.917 701430.5345 4249936.564 1127884.236 1314829.692 2602197.407 2194552.152 2366403.193 3471851.382 3045823.282 2627186.668 3187007.062 2342469.252 3326545.519 2259742.94 3076789.424 2798201.655 2971656.457 2645179.748 3046600.225 3005906.226 9572591.056 16921485.18 3019048.124 2610434.184 2247099.054 0 1893247.579 2715611.853 3186481.711 2941499.4 0 2164545.828 3553841.575 2412020.785 2524884.019 3113638.608 9403731.411 3448065.404 0 3267366.155 2595232.999 2022407.032 2568720.332 1544286.077 1328452.238 0 2084074.696 1078710.802 1451342.369 2912052.964 7481285.85 3455640.327 2683507.085 1642247.869 2825230.046 2844992.96 2821081.712 2252087.319 6154025.213 0 2637470.063 2723718.652 2849493.868 1680559.363 2501287.52 2395408.298 2043856.216 5940234.813 8547082.493 11039425.91 823142.8568 0 2211027.819 1527150.128 0 2064124.46 2760854.1 8415655.185 0 8085936.394 0 2178858.99 1912612.374 2702840.449 2608131.535 2735438.03 0 2489698.43 1422566.87 1783882.553 0 696968.1367 201.0394_246.1 C20581 cis-(Homo)2-aconitate M-H Unique NA 201.0394 246.1 3 201.0701_20.6 0 0 0 0 238716.4497 211325.4694 0 0 515425.8237 1327631.658 0 0 0 33646.02624 234207.9246 0 0 0 28034.88386 0 0 21178.13812 0 0 240314.6155 348430.5284 329344.4486 0 194254.22 314074.9408 0 0 435778.7749 0 18006.83284 0 0 35435.18157 1001.295545 606642.89 53101.49894 775068.0462 51257.46154 363964.9336 177244.1458 189974.736 122031.617 1118266.384 0 66520.42953 114524.6232 198110.2898 537413.3082 1507286.38 0 0 0 0 0 0 0 0 437511.4713 0 611819.957 1566698.765 0 0 0 0 0 0 0 0 0 0 768289.564 0 0 0 0 0 0 0 0 0 0 787645.4334 0 0 0 0 21708.48035 508487.5665 351307.8349 390873.0954 151695.3573 929547.5031 1260860.852 154058.0402 0 73096.22039 88370.95771 0 92921.25361 225514.7004 61997.28697 259621.1213 0 0 0 0 87854.93978 0 0 84041.1367 0 259123.2944 62358.19635 77438.16874 80930.47627 88523.39827 296677.1516 0 1180703.924 95215.9872 0 88011.50362 698921.3201 675225.9705 0 0 423562.6275 0 99711.95266 0 0 1398850.719 290652.2935 81311.03192 97162.90893 537697.6701 199710.893 386065.2836 226822.2693 0 1043767.002 632961.6336 133852.4749 116007.4035 145594.5968 0 712954.8542 0 105059.6156 89465.57288 531322.8128 160121.877 324026.6 92268.94304 244026.394 150201.9332 181239.5843 120585.8007 87177.3722 196329.185 110315.0927 208126.6907 165763.544 152254.1289 809921.4745 112860.5039 349154.8954 148042.712 139336.9716 607433.1775 187643.6523 90687.50997 199904.4362 181501.0359 179463.3099 151838.2512 141851.6972 159666.3324 152632.0862 255520.2865 263083.9223 317467.8564 489469.0976 340759.0051 157805.2359 201.0701_20.6 C14335;C19425 Pyrene;Fluoranthene M-H;M-H Multiple InChIKey=BBEAQIROQSPTKN-UHFFFAOYSA-N;NA 201.0701 20.6 3;3 201.0759_146.9 1303788.781 856020.0819 405481.2186 465324.8125 525693.5609 320116.0671 712964.0299 519375.1384 895047.8805 588530.8393 813009.1578 519673.7291 574735.4759 1122401.529 832512.5744 435620.9563 875044.3331 1202885.078 686833.1174 747088.922 966361.0092 499238.3579 694535.6075 864224.3938 938308.0247 630450.5379 806449.6309 998174.275 739159.1919 1078480.631 610268.4447 1029628.421 805453.4269 765171.0739 868366.7901 410260.0223 711156.5925 990068.0281 1167512.057 1029659.869 1000654.641 636985.7176 715178.2676 1055755.613 728172.5423 1066436.571 729397.0008 735772.2333 546009.5634 772613.0393 518771.389 294566.7193 653848.2506 625258.7178 616032.3387 1133102.919 708087.5308 1042523.821 816319.9696 737059.2835 846572.254 627180.3104 708443.0398 910683.267 537899.2327 796602.261 845098.0685 802529.2119 1306554.554 912719.4938 869938.5401 1091647.652 876840.4378 1269176.987 770409.3926 779299.66 828199.3104 895029.5852 1103344.468 567711.7417 1040895.412 1088876.399 578554.7644 630417.4132 1175858.752 530349.5965 632417.8665 728050.4071 725730.0594 879889.2926 993321.7651 779633.5458 785016.1038 1059869.986 639099.3994 755459.8919 338182.0695 574728.3893 538306.0929 409808.7129 868325.058 830240.7491 436137.8241 265770.2499 769173.5917 757735.538 936886.325 876215.6832 750123.0553 770674.4664 995136.4772 1030556.366 581922.1187 545049.252 1045659.537 339880.6818 469807.4336 701164.8464 857323.5477 702147.0691 1161089.694 1294606.639 402687.1705 938701.6067 983520.1796 1051020.879 1043162.755 857361.5229 878698.7805 1320516.655 1119106.259 637714.8325 978330.2393 1235927.128 710687.0355 1041572.929 417083.8666 316593.6899 705309.9563 679566.8944 540365.9895 798102.8049 900503.7144 631860.4977 1033243.366 435679.4902 385782.6722 266678.4149 363197.2053 588762.2051 615863.6215 820111.8459 1142546.536 1153172.122 706974.2402 842361.8884 919293.5089 537023.0762 1116665.701 877387.6641 881389.8794 859333.9591 452750.1359 1107767.703 1090987.736 1074821.424 435553.3275 813478.7191 1124661.721 637349.9595 726841.6593 1036255.356 854805.5615 476913.1405 676098.3741 958942.5565 731572.2535 688485.8628 949241.1544 537448.6648 1047135.959 909599.1719 1227534.735 582724.566 831891.3989 1035657.85 723746.4693 633039.2346 603334.8306 835559.8719 815831.0635 201.0759_146.9 C04067 Diethyl 2-methyl-3-oxosuccinate;Diethyl oxalpropionate;Butanedioic acid 2-methyl-3-oxo- 14-diethyl ester M-H Unique InChIKey=OQOCQBJWOCRPQY-UHFFFAOYNA-N 201.0759 146.9 3 201.1122_163.3 2090782.824 362083.4324 608121.6513 641335.6866 895647.7674 428024.8181 477937.7332 680986.1261 318549.0343 396424.4823 539850.7128 540963.8776 853887.6381 524746.3811 669828.9421 412329.9291 307050.3701 381450.4238 431413.0028 421345.396 407237.3729 406783.2562 457009.7358 418078.612 568716.8265 555982.9474 542253.409 496455.8931 519457.7659 664868.6067 307726.622 388429.7771 292611.254 0 650481.2103 568299.6061 523079.8798 544249.2721 351264.2662 392664.3048 285625.9496 377465.4061 415982.9882 483855.5332 462622.7355 384220.7848 441609.5845 469368.3761 225137.1026 521001.5214 890473.0891 947280.1602 682664.894 317436.6714 599554.1143 496594.2769 520048.7878 337964.3996 993777.1604 580623.102 416006.9967 880933.0431 967350.0572 0 953325.1727 479046.2906 684936.8379 315865.6407 339852.3902 646969.4248 647691.5216 455822.1516 485393.4346 497717.0091 833100.4152 320277.1309 501121.2178 644130.8189 885150.1734 181343.2595 479871.9224 624168.1639 533444.2538 256973.0417 626968.3745 493238.7905 1259537.931 437962.766 712402.2036 305515.321 318191.6029 829807.9501 430234.7144 0 456695.4466 355702.5089 190920.9065 891644.6244 412049.5813 366531.3792 1285576.957 361841.7529 1078421.121 643488.9885 408005.9728 257318.7958 395970.2717 210047.6189 446999.4774 554291.3778 539010.2849 690228.5034 561496.007 476011.1378 651621.6997 357296.0537 334557.2183 409442.7628 376088.0593 595029.3787 817248.3495 512593.0354 412318.8243 492680.6314 923358.6411 159122.0159 438027.1912 0 699534.5517 461649.8551 820751.6108 601754.6643 408922.4744 379655.6329 391786.4583 498519.1935 252811.1463 912908.2065 330588.8821 480221.8341 208054.352 653981.1951 1112645.591 402796.8853 309228.3146 321242.1131 365255.481 716577.9611 1103057.333 836248.0023 259556.3104 769794.7581 371972.4543 677879.5864 950519.1352 362824.1567 714306.0535 1170646.42 389282.8807 589454.7521 653756.3152 886807.4134 268819.2993 615925.8752 468976.1147 185499.3382 1126578.585 790489.2443 426407.0168 86307.68521 349752.44 783958.4784 507557.3625 335756.9927 748002.5116 383341.9562 371002.4487 327196.7652 208484.1092 205381.9069 476534.6747 588652.3553 293561.6381 437182.2491 955987.5667 338939.5676 781616.826 457924.5603 394473.6617 709224.8714 832790.4338 201.1122_163.3 C08277;C14566;C17803 Sebacic acid;Decanedioic acid;Diethyl adipate;Diethyl hexanedioate;Dimethyl suberate;Octanedioic acid dimethyl M-H;M-H;M-H Multiple InChIKey=CXMXRPHRNRROMY-UHFFFAOYSA-N;NA;NA 201.1122 163.3 3;3;3 201.1122_254 1832590.044 841545.5029 726558.7946 314636.329 557441.7717 598534.5225 527248.5001 453161.3231 328406.6485 337660.0667 444101.1244 414748.3048 408803.9021 475262.2531 468149.3829 526944.417 391915.3228 679465.3294 256053.8715 394965.3047 393948.8787 524071.465 378938.6461 403744.2969 291212.4262 372892.1786 379575.3202 336124.8693 331959.9161 470094.5998 449572.1569 361697.7668 789128.8234 355821.2902 327946.6524 378920.6968 346944.4564 392004.3657 286888.3925 227511.9402 505210.5688 510535.1909 463569.131 338218.9602 421555.1561 511057.1299 1280183.993 465515.0518 1048748.232 575282.8024 1332022.815 520191.5111 802088.4616 461101.638 611630.4929 432889.4417 393457.6675 388806.079 235413.8191 365759.4249 431258.3699 415705.3998 496064.5789 322027.8479 247345.2753 342757.9178 360181.7806 529156.6271 367308.1485 280496.9175 261186.6313 332593.6968 335048.2504 405632.5564 446057.5652 217983.4551 440775.7243 266415.3794 574640.6311 653486.843 740216.087 552868.2066 402630.8209 424216.1561 553602.1167 798355.7054 530003.5853 547011.012 347007.5171 449234.8324 621336.0201 118810.9683 640602.2428 415217.8119 878571.1364 817575.6976 1300259.895 995396.2353 670174.1386 1203081.136 406105.4013 489717.6493 249809.3026 457182.0528 409460.8634 371617.7691 476728.3702 683018.9151 391252.2894 287534.4803 398834.2951 331686.8943 680903.6103 579404.3221 360590.8474 258063.1513 351224.454 540928.7945 151533.1722 475634.5922 731580.5339 565549.9043 510414.0445 546962.8712 219284.5437 425884.7369 360656.5303 141619.7334 490401.3779 582078.5578 797428.9755 617219.2666 547820.5033 385439.6582 397712.9927 604551.2086 571921.1537 519997.1917 814197.8411 601538.8618 409929.0892 631836.5453 664967.9803 619056.5134 515567.0309 754604.9699 982511.2694 1137791.726 574306.8047 662502.7146 623283.37 554006.9454 440611.3511 351503.9921 431941.5836 623175.8819 378285.5124 640929.3407 330929.4409 569808.3315 575992.3572 416931.5868 259375.0219 457143.4681 287972.8404 524365.3605 228511.1521 409421.5597 332002.7509 187764.973 243333.8304 260825.169 543681.4832 352776.8781 298380.0187 531809.7003 334217.2581 821443.4251 531229.5158 791063.252 414030.664 640799.5378 824987.391 827609.8503 490766.8288 260880.1702 585255.1953 525288.7528 318686.7925 325791.0675 351653.5955 201.1122_254 C08277;C14566;C17803 Sebacic acid;Decanedioic acid;Diethyl adipate;Diethyl hexanedioate;Dimethyl suberate;Octanedioic acid dimethyl M-H;M-H;M-H Multiple InChIKey=CXMXRPHRNRROMY-UHFFFAOYSA-N;NA;NA 201.1122 254 3;3;3 201.1487_174.2 484792.2526 158089.7554 0 0 405623.3699 322557.7719 245412.6719 514730.4436 545663.286 517204.3814 207265.3748 422901.6656 318446.9933 621087.7398 350350.0637 312087.8335 411652.5757 429399.7031 479368.3619 169339.8031 522473.1123 578622.7843 456609.1877 583471.0511 0 301314.7586 253291.3448 472351.6881 323475.3222 495464.7608 388581.1663 539302.6895 46273.13082 276682.8912 365456.6002 335353.1927 414979.8927 327952.4504 565102.3264 305137.7252 329759.7755 412571.0837 355964.0732 416825.5288 176978.553 679950.7939 189233.7876 0 376871.3856 174517.2164 211933.4858 281497.291 260727.8483 238474.5907 218447.9891 309524.5447 391374.2821 413544.6906 371272.2995 226018.2928 437503.2386 419298.3828 1669713.347 344188.1248 303595.3525 304273.3145 315989.8053 263146.3408 545035.0179 246847.0134 189869.264 168372.3833 323829.6602 361928.7925 514369.43 280831.2312 509883.9119 432500.3223 421616.5229 292755.6614 518486.6783 438419.0125 298676.2187 311088.1748 393039.4315 361244.7626 383032.8986 196751.5705 326562.7457 246545.9562 178935.0551 291206.2673 271168.4636 527763.4393 361646.8723 251560.3081 278579.6038 63908.56893 135208.3502 229733.8005 280409.0792 304072.9903 133178.1385 183776.5021 257615.0652 400506.7892 252963.3442 451322.1427 428455.0883 202455.8451 500121.8151 811880.8915 229193.6506 153198.7504 351779.3823 411668.2072 459341.2757 421816.3598 732750.8747 323641.9919 231217.4689 323937.6407 386154.4572 867772.4525 161027.436 410411.9907 604648.5623 796048.3784 382398.9821 231188.7952 294751.7242 317133.8449 293509.0695 184666.5482 240394.9792 319669.5268 544308.7083 609354.5307 508653.9742 454325.7092 268289.0309 327149.8662 414742.8766 726523.2645 350301.5261 298432.7657 225892.6703 120541.2863 127066.3926 265819.6181 305785.6522 238903.7965 434226.6478 319089.3459 280314.4793 258924.1585 160124.1964 150889.7449 461457.4825 410459.7966 248135.152 132966.1166 269080.0427 291991.6371 337404.9992 300201.3284 345891.0042 513954.7703 349988.884 277701.8827 272658.9635 520831.6541 320756.9031 288588.7986 601677.4153 122656.9827 450646.4174 630068.0711 133246.6872 499801.2377 611994.2891 1108087.737 394263.3226 342002.1012 678249.2145 607013.289 172231.3045 244652.5928 204409.0839 463932.3093 726131.2114 201.1487_174.2 - - - - - 201.1487 174.2 4 201.176_185.2 1102117.919 834667.2585 1287708.328 1317773.784 496264.746 153814.0446 338378.3496 548702.2241 93522.26785 345176.0897 0 110454.9269 115021.2434 120115.0583 358185.8944 102938.3678 184169.9953 112196.7258 91709.79746 117019.5682 105371.2637 0 134945.1424 140556.304 201516.9222 153902.2864 130052.019 127140.8214 316601.3734 128320.3718 106164.2683 153368.5408 127491.4458 127301.6869 113638.2684 764754.7857 156758.821 88020.04192 0 115340.6318 143032.1495 128416.4226 193465.8366 154712.8613 205782.2015 89495.94414 1089349.413 1082662.561 834880.4443 162394.553 292978.3018 292530.4713 0 463569.6609 481603.63 0 0 399606.5951 485913.4675 0 0 0 273999.6963 0 2162398.527 0 290228.5297 0 0 0 0 0 541668.078 0 485588.8966 0 229512.3318 512806.4826 0 145373.9019 417571.0133 0 0 164449.4923 200478.0183 259651.6352 0 220868.7003 0 0 0 0 0 309226.1651 273520.4712 272494.7887 149758.5067 87933.91505 263824.5191 316381.6859 0 0 0 0 0 0 0 584128.0146 0 0 0 0 0 0 558165.5265 846252.8475 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 640631.3447 0 250871.9493 203632.6855 41266.23204 137666.7406 321583.0744 321499.9928 755490.7969 86936.7809 0 0 0 0 0 0 255984.5168 0 43224.39642 0 0 0 0 1806580.855 0 0 369218.3387 0 0 0 196115.5818 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298756.3124 353656.329 152336.4689 458470.7147 201.176_185.2 - - - - - 201.176 185.2 4 201.801_32.7 7919009.896 0 0 0 3063856.411 4448859.824 6115709.11 11776197.03 8842182.254 5969499.468 10960624.74 9842979.311 17846031.47 10739384.5 10214544.84 16352687.15 15759765.29 11274259.97 16934821.74 7172336.849 18128269.32 7566410.344 12789422.53 7941113.48 15871522.07 18769500.99 13674039.08 24899327.25 11869601.94 14647686.45 9977973.073 8914635.597 23337411.87 10750659.75 17862811.57 30278168.68 14347184.17 7827199.192 10649081.75 9533026.982 7673095.899 15424267.82 8747778.634 8718714.234 8059745.999 8209159.123 0 0 0 0 0 0 8745092.985 8755520.253 6807255.846 10323044.98 7941593.666 9568988.256 13193228.11 11749718.44 8179424.843 8255005.964 5881074.189 15860825.15 17227524.86 13720577.53 12609768.61 17263789.46 29615191.29 13874672.69 11442315.42 12701342.8 12204425.48 9146159.226 10506957.81 16381061.66 12058824.78 11589301.56 7874225.971 12089866.63 15370230.7 11576126.66 17620175.33 12335653.06 14161201.8 23690190.02 16274012.67 7528801.545 9439080.212 15676137.8 8655767.516 18909244.44 19842730.1 19191755.99 13170747.79 1506881.22 0 3397211.673 1270886.403 2694673.267 6329212.228 6427736.194 17932652.93 13139149.02 13250956.42 7691244.589 13230986.49 10575060.72 16529051.37 12125067.65 31558439.1 13957416.97 10431324.99 16766864.42 9857164.334 11507196.17 10702665.85 12922149.13 11720056.6 9374079.764 7833676.784 7465079.22 8499889.332 9337482.03 23311145.69 23566427.21 7747234.795 14577661.83 14276805.52 24282631.35 14587329.66 12916649.33 16835950.61 8722716.749 16696524.78 7460195.071 10064290.64 10618439.96 8749126.655 7012777.372 14135776.68 20526829.01 5738385.889 577646.6903 1531337.431 2580044.578 2536725.81 3865289.59 7102586.271 6754051.198 14193738.31 7223253.256 8915181.46 8471918.347 10318495.05 11889215.39 11621235.21 19895040.56 12036574.79 13757545.79 5802274.994 15705487.59 10438163.31 10838608.93 6513966.063 19446320.09 17116533.19 8630788.565 6995337.923 20416583.57 26835715.11 7643710.107 9807064.65 15259478.43 10181347.26 15752489.3 19897390.94 10183489.56 15763459.94 22865731.99 6361826.701 22897542.03 14092734.14 13726557.66 10384540.53 15371535.93 14746257.98 5033702.011 2266418.523 2673709.284 4909479.234 201.801_32.7 - - - - - 201.801 32.7 4 202.017_102.6 0 0 0 0 0 0 605682.9164 0 186729.902 0 0 0 337482.578 437228.1387 0 0 128008.862 301197.702 0 0 0 0 0 276376.3084 0 0 274184.005 0 0 205703.8879 165780.878 238137.6073 555585.7253 0 87219.69346 346745.0486 736415.2495 231724.5952 0 94150.74831 0 154935.0276 83450.93238 249316.6128 0 0 0 0 0 0 0 0 0 0 178085.355 0 0 0 267650.9483 190450.2447 0 0 0 0 590351.9039 0 0 0 116581.9246 198761.4546 156964.1777 224863.579 0 0 327663.2756 249903.5077 226106.2974 160385.7623 239710.4595 283567.7118 222257.5284 0 222752.9722 452387.8872 175633.9815 127473.7369 191568.3732 332012.5251 260699.8895 256384.8359 0 206521.5528 0 0 0 0 0 0 0 0 0 472588.5335 0 0 162746.8409 246869.8048 240256.9762 550399.8397 0 266926.5334 0 0 858253.0469 416513.6912 0 190519.6509 129627.8587 307027.9528 474732.8431 260662.3586 0 0 160919.7528 171583.1172 360937.7536 259919.5746 141336.7384 0 524639.1451 495674.1356 426442.7427 343133.007 977312.9412 0 403858.7205 207098.0905 409201.7718 218704.425 0 116990.0532 314098.2222 0 0 0 0 0 0 0 0 0 122945.6243 25405.98755 310030.3659 183383.8008 197107.7688 360653.9539 44338.3354 0 108210.7077 478501.5391 173800.3236 357040.6358 375731.9696 202068.4357 258961.448 573022.1649 183753.113 0 0 226544.9812 213657.2082 241243.9276 201074.6713 399666.7795 348518.2032 814864.8691 304428.7909 152783.3132 64510.9956 191566.3381 539952.1204 230220.3367 141456.962 153972.5102 277424.8742 210321.7481 190072.1964 0 0 0 0 202.017_102.6 C18570 Chloridazon M-H2O-H Unique NA 202.017 102.6 4 202.0266_30 0 0 0 0 516928.891 0 0 0 484725.256 4226581.445 0 3303001.404 2587947.306 1066129.603 0 0 0 0 1254925.374 2074171.61 0 0 0 0 0 0 5219276.367 1469213.632 690915.855 988779.541 1127868.59 0 0 1010877.836 0 0 0 2908577.3 5077223.648 0 0 1187325.609 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1305089.196 0 0 1978504.455 0 0 0 0 0 0 0 1703331.979 1562420.721 0 0 0 0 2520421.795 0 0 0 1807851.393 815392.2425 0 0 1218683.257 1695108.217 2736069.712 252197.1312 2095749.544 1971147.192 2206138.751 0 2294367.925 1306851.547 0 0 0 0 0 0 0 0 0 0 3255502.24 823049.2026 6002646.875 0 0 0 0 1070382.585 2094318.822 1550808.465 0 0 726250.8796 0 2859419.055 0 2229840.298 883331.0858 0 0 0 883402.0329 0 1206813.507 0 0 0 0 0 833962.5589 1354476.863 3449501.594 0 0 968570.1766 4352581.821 2563748.635 1339382.222 0 0 0 0 0 0 0 0 0 0 1406803.457 2017361.893 0 0 2225116.146 0 949918.4173 0 0 0 0 0 1572298.866 0 0 0 1738043.591 1138077.964 0 0 1942988.966 0 2349666.723 0 0 0 5061814.804 0 0 2704327.879 1606985.797 0 0 0 1332033.567 0 0 0 0 0 0 0 202.0266_30 C04650;C05042 L-2-Amino-4-(hydroxymethylphosphinyl)butanoate;Glufosinate;Phosphinothricin;2-Amino-4-(hydroxymethylphosphinyl)butanoic acid M+Na-2H;M+Na-2H Multiple NA;NA 202.0266 30 4;4 202.0429_195.6 493719.9887 0 333898.3076 228164.7773 558726.1878 692393.6505 961612.0082 562810.6061 244011.4716 663331.9486 520623.4717 500091.9371 472178.2097 280175.8654 489361.4574 0 0 497242.3743 446072.8198 842559.7519 439837.9278 662979.0365 623121.8626 246212.4575 872741.4781 347383.0504 600058.3187 560085.6401 288599.6203 346859.0703 983820.5485 466983.196 296358.2976 620246.0334 471071.992 541449.3241 602001.0187 485343.0418 415292.6921 525892.9067 336243.7585 748554.8228 414126.1965 602332.3789 354028.1016 403088.2658 344421.0137 280750.6945 0 0 343818.7135 254349.9264 555170.5306 381372.6623 827613.3325 521662.6948 690290.0263 604670.2755 220016.0016 621959.8062 658542.8813 349295.1421 318051.5698 853495.3367 925141.7009 1101015.22 855741.1621 579758.8427 609437.5916 310357.4264 313702.2856 567333.3527 715066.0446 435043.6576 537362.6163 444986.9513 430226.7701 648439.6896 715730.1198 314104.2974 558175.6445 342650.4612 297603.6772 502763.9078 484787.3299 540016.4988 481478.7425 400753.2589 470520.7468 107481.4088 629908.7586 262515.6024 475087.6614 509346.0201 337954.1773 397549.8595 0 0 248500.8755 161920.9269 635084.7071 782244.6585 689837.6782 868828.2496 600011.2547 409501.0619 305277.0985 304820.1284 775070.2272 461259.2229 330581.9861 651379.9977 872383.0138 358018.0765 641050.4855 508555.3022 546045.067 429044.4831 606571.0943 669048.5167 772639.0135 616689.0095 423677.4018 423249.2407 0 359997.9493 346265.3341 467245.5319 420022.9652 0 459790.6268 305812.2172 561270.1203 574776.5684 773294.3352 469177.0586 236767.3391 379452.9567 524073.4124 695125.6176 349758.8377 434322.1572 372339.7858 570043.9471 0 0 383217.313 259568.7689 468429.4318 426972.35 863319.985 594429.6889 604471.0341 745787.3335 744208.6723 317033.3617 614527.901 601154.3313 323328.1313 738696.6082 501781.5836 699256.5785 673358.9632 464472.9358 538495.1103 353281.4294 631282.3421 808364.9714 530843.3357 181807.7796 0 640122.277 411552.578 710048.261 326830.3363 587966.2638 653136.0104 325926.6758 827990.9102 569651.9009 587381.932 568609.3031 324591.4388 803568.2264 531919.2482 673612.609 655262.6601 428212.5644 242752.4306 0 701053.6779 202.0429_195.6 C08060;C10909 Carbazole;9H-Carbazole;Methabenzthiazuron M+Cl;M-H2O-H Multiple NA;NA 202.0429 195.6 4;4 202.0626_58.7 746840.6443 0 1295486.898 1210529.209 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 1306925.374 1298769.925 0 0 1255137.212 1263943.92 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 1131739.384 1152796.566 0 0 1186227.305 1245489.889 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 1026183.817 1001234.295 0 0 1164497.858 1249574.64 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 1211755.039 1145239.845 0 1147970 202.0626_58.7 C01869;C04548;C05587;C07146;C07441;C07453;C07832;C08201;C08273;C19582 (-)-Sympatol;(-)-Synephrine;(R)-Synephrine;Synephrine;(-)-Synephrine;1-(4-Hydroxyphenyl)-2-(methylamino)ethanol;3-Methoxytyramine;Metaraminol;Phenylephrine;Epinine;Deoxyepinephrine;Ethinamate;Acetylcholine chloride;25-Dihydrophenylalanine;L-25-Dihydrophenylalanine;1-(3-Pyridinyl)-14-butanediol M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Na-2H;M+Cl;M+Cl Multiple NA;InChIKey=YRCWQPVGYLYSOX-UHFFFAOYSA-N;InChIKey=DIVQKHQLANKJQO-UHFFFAOYSA-N;InChIKey=WXFIGDLSSYIKKV-RCOVLWMOSA-N;InChIKey=SONNWYBIRXJNDC-VIFPVBQESA-N;InChIKey=NGKZFDYBISXGGS-UHFFFAOYSA-N;InChIKey=GXRZIMHKGDIBEW-UHFFFAOYSA-N;NA;NA;NA 202.0626 58.7 4;4;4;4;4;4;4;4;4;4 202.0711_20.7 52287.19594 0 115597.9855 74756.62359 7171876.49 7035988.517 257921.8738 741977.359 3659840.465 1836679.193 3972719.258 2897827.735 4297960.248 879326.3404 1229607.971 1499669.504 1700875.284 342194.2005 487815.3617 758507.1692 881228.2789 3051386.438 2431493.096 1034153.676 6188941.028 6360673.631 5023248.711 2016489.781 1200100.846 1999917.333 1387026.931 931281.0695 2934624.345 1062183.425 509689.0695 2319699.241 2257900.586 1668225.272 580830.7051 1907697.36 1510550.282 1593658.045 1919817.065 566142.6148 5732701.091 6178324.565 0 0 0 0 390531.2749 179734.3718 1137214.154 1116686.796 1470877.14 408932.4837 1159204.736 606106.657 1090907.711 2325556.922 1110382.707 2516977.764 8405656.978 4623095.394 3953909.829 1465249.209 237871.3782 2056568.819 2956753.484 2170574.897 970552.803 2498835.549 981751.9497 977200.3271 3157512.619 1691593.971 1406034.005 658165.801 1070733.241 1543552.494 1173041.089 982435.0397 2300175.466 4961855.718 1114067.234 4622083.992 1926437.658 1414007.379 1092363.373 3817535.705 945718.3234 1286786.282 6720870.378 6964920.026 313873.3299 192312.3016 0 0 47357.43986 74851.79504 665022.85 651923.7223 949559.8593 254555.453 4655541.229 728982.4262 2377593.145 652137.9745 2525259.797 6630447.468 5583786.13 561648.4302 3017418.282 1689614.194 964454.6725 540779.7614 935355.6943 2284455.947 1566212.991 2463511.807 580750.1484 530608.075 1778490.041 1244553.888 5465102.508 3804068.187 2861059.544 690238.57 5740965.58 5107409.21 3110587.239 828510.3888 2697655.186 395345.8695 6778422.643 1124116.927 1024846.067 1420577.954 1195234.039 826581.1107 4362307.597 5036829.997 101553.9212 131399.2532 0 0 0 0 221930.5474 204466.9601 1257669.965 0 230242.7805 156165.0911 2213675.5 1247454.784 1809603.282 2998432.203 1055127.327 2804016.581 6347415.532 4575293.675 3003747.106 3035917.169 7910159.558 2983593.631 737329.4327 9524.3608 85497.94641 2031035.777 2073852.569 2186396.784 248519.1634 2570011.845 2643331.27 5259807.629 2872376.496 1718505.776 3589031.602 2236700.32 4736184.889 3282220.08 1751974.243 2055291.778 5919874.253 3834776.274 4095897.544 0 0 468754.0896 400550.0116 202.0711_20.7 C12986 N2-Acetyl-L-aminoadipate M-H Unique NA 202.0711 20.7 3 202.904_55.9 1857671.144 480710.1022 496695.8472 552324.9593 2494141.969 2363428.512 1818464.487 1637416.694 1600228.875 2277225.774 2180318.136 1384191.965 1391513.887 1594685.563 1581607.961 1713985.169 1242461.289 1603168.054 1730928.158 1422159.851 1506552.698 1784390.092 1182208.474 1531853.787 2189538.905 1543264.461 1489722.858 1300088.466 2129326.902 2097782.102 1589204.569 1466768.322 1655532.715 1879090.718 1876252.224 1346244.608 1491718.968 1898290.328 1244079.096 1607955.249 1433848.142 1772889.241 1552024.814 2007715.444 1645936.576 1256054.048 451244.9917 442191.3801 705026.1777 60119.44441 284028.3137 167140.9727 1250081.047 1441478.023 1879146.981 1534075.911 1828996.232 1664331.784 1645273.906 1514735.066 1578255.744 1715927.724 2254843.731 1893708.092 2347254.952 1446205.769 1855261.568 1672058.423 1420429.955 2050310.947 1658583.822 2040848.126 1343162.526 1431142.924 1820824.732 1986220.149 1684171.921 1689273.701 1980187.474 1623849.713 1973446.51 2135350.372 1363595.812 1807138.342 2012019.688 1707229.368 1491581.32 1715806.303 1570578.651 1803752.159 1824247.551 1564359.309 1928919.162 962231.411 212776.4625 368328.3966 215176.2736 47336.37573 383836.6709 265154.064 1587753.994 1468766.404 2152322.776 1750356.696 1507928.341 1927172.032 1507033.584 1936643.335 2324400.988 1465921.438 1462643.185 1275431.5 2466999.741 1527826.282 1297945.144 1495720.182 1710518.748 2060780.723 1612974.627 2136755.596 1268256.193 1212640.311 1488860.796 1789991.883 1206445.578 1560615.123 1692783.874 1775308.522 1925164.191 1286701.152 1986800.65 1501531.268 1643687.479 1496335.197 2192385.781 1769229.052 1818213.549 1619764.182 2361229.489 1773047.861 1879194.61 1688966.747 290000.724 184158.9584 187278.8307 393128.2448 659050.5846 685928.51 1504807.877 1546904.091 2476554.469 1646080.152 1433855.668 1882910.502 2279700.398 1886014.117 2182563.079 1797277.572 1560718.013 1527341.098 2880928.304 2445631.181 2057956.733 2096560.32 1661126.686 1878014.4 1489432.556 1412072.811 1714017.522 1493952.584 996133.915 1331535.395 792539.5075 1367980.683 1796661.934 1768338.153 1373598.151 977457.3502 1009699.797 1246043.883 1693449.88 1271176.61 1723606.744 1531404.751 1881402.19 1634248.761 1783352.122 264766.5107 390003.662 458617.3413 1437558.414 202.904_55.9 - - - - - 202.904 55.9 4 202.9276_21.6 773038.2096 2319101.086 918471.1233 552447.6274 457468.8171 477088.5627 660604.9523 818553.4989 588859.2259 544467.4406 534464.9466 425966.9742 438602.8694 589342.5772 639884.7195 526084.8441 666165.7935 693706.1701 582561.2741 587291.2114 604497.0777 564695.4031 571497.1336 554959.6154 499993.6582 406633.4992 529308.6244 534519.3236 667379.6381 561894.5552 605724.157 580820.6341 512823.1816 554293.2812 597005.9963 480152.3767 593886.6544 571565.896 588611.5084 549804.4441 616146.1308 493782.0191 498423.0543 548997.4201 417944.4941 389291.2588 2073997.402 764294.4428 801492.0625 388087.0118 383179.9108 414636.6976 1708912.861 1255674.462 547495.6478 548331.8789 751968.1861 550040.0006 1229676.911 511480.0913 569440.7494 561121.4197 507102.2176 589552.8024 614074.374 590833.0081 556803.0574 521683.2434 1348089.445 548123.5886 1260209.144 588405.5529 589599.7976 548286.5368 570649.1635 526331.2805 572060.9085 1200872.401 570369.3178 517109.5958 1410574.394 558437.4983 547375.6802 537757.9607 550064.3247 481257.932 569254.8941 564374.2426 1212825.238 535364.2759 593227.6375 525566.1326 496128.2498 538092.5948 448733.0083 445691.3094 481019.4137 488476.7263 246514.169 284802.0034 743407.9551 653648.0261 549364.4478 2378789.218 631391.7707 766166.8537 723943.037 729958.0802 707504.6982 288653.4177 508737.8931 627459.3618 512218.2805 609362.4194 628984.5623 684895.2823 718396.0952 546565.3683 613292.4462 664311.9235 846722.5754 758430.0788 667778.6133 649719.786 800272.7442 925671.5064 689718.0367 623653.8047 821217.6011 447279.6358 564620.6223 558187.5038 600528.048 748844.1248 678397.8445 639154.1542 736085.0866 662814.7138 606936.1535 645503.8959 464745.2964 443281.7165 709972.6525 280687.3565 268394.6331 417391.6185 409118.4535 238860.5385 811541.3515 854339.4509 579073.8598 2229520.269 761507.0032 690628.3044 601692.5289 630934.6421 730467.8083 584097.3021 697897.4998 683705.9458 647046.6774 529158.7179 869065.9362 613120.7703 599498.8912 591783.4205 681408.0773 696047.7038 706405.4836 546484.9814 484233.4728 495311.2834 729197.2716 566095.9348 980795.2969 361505.9723 573811.4056 589017.1127 853871.6106 607072.9914 500319.151 787298.7195 601315.7408 1069234.479 550074.3526 530308.8502 447072.8187 259930.1232 507579.361 360585.2674 549550.2038 202.9276_21.6 - - - - - 202.9276 21.6 4 202.9279_162.8 0 175661.0869 272222.5218 226057.6758 158726.0003 293823.4083 300102.668 264446.5356 273175.9489 281829.2045 226539.5914 243251.8233 277399.1604 355341.3013 252330.3964 331930.1103 320128.1733 192308.6057 207834.776 224662.2848 305215.4257 134308.5297 128406.5208 253022.8899 336587.7949 302411.3264 335042.5856 291897.8269 194197.5648 221328.4113 247523.3096 315777.4081 272890.0456 264128.5879 435961.8605 195962.9238 283214.1915 232769.1197 115292.4252 0 228267.912 219134.8216 393575.765 373019.0289 413965.6202 417646.1565 158466.3152 0 296554.4711 188090.5791 242832.9746 324055.5438 220360.3037 191353.5968 349054.7479 181170.4046 288051.6031 173652.705 303197.3276 352479.4637 47111.70929 246701.5181 451261.4389 192918.9947 211648.8172 134378.5881 103060.9455 297886.5548 145016.9774 108909.8699 52214.88532 131641.9316 60693.93084 92707.63339 225608.3343 345184.099 155671.7891 42793.864 228507.1101 295547.4061 62946.7563 211682.9254 411248.7321 290369.6974 402512.8224 246027.7759 284947.757 229019.5753 160270.9218 383886.3772 225710.6589 379908.3507 480929.2553 300270.76 292908.0211 275839.1837 14513.95647 79825.79438 242940.2364 71717.96831 63449.37969 33946.82575 214728.6863 319065.6798 183685.0534 138346.5132 117433.7227 230926.8261 339291.6394 280863.3854 329189.5172 104980.4044 399132.0821 284954.5995 275238.0973 181596.8916 250429.5294 358134.1305 180897.4519 422688.8736 36664.72848 101839.7558 178405.8076 408407.6256 316971.2135 242828.5082 197206.2693 250748.6028 537830.9314 272487.2715 217997.8749 317488.8759 349887.2571 137443.9313 285252.6582 228097.8957 116106.6436 165511.5307 199988.9674 285533.9051 280051.8672 409772.1809 271001.5314 225619.2104 42962.48737 115307.3565 191115.6217 179057.1652 80975.38858 47870.98604 190327.2836 92150.31694 217094.5397 106259.2257 235242.0204 216955.3786 326322.4944 253418.9761 179949.6325 241542.4437 362673.9899 407079.194 651199.7007 484847.0701 439602.7921 254991.062 375356.7387 108089.5811 114877.0684 285333.9859 234012.7637 153165.2229 213973.5615 286998.3626 281088.8467 385599.3359 169868.9068 92930.19909 219536.6242 219289.2267 172756.2586 185176.3892 193244.8353 110103.3102 397534.0936 204289.5417 242458.8294 260580.7005 306600.2703 128359.9937 79584.74371 202.9279_162.8 - - - - - 202.9279 162.8 4 202.9516_149.9 312684.5406 291633.3018 215478.2749 254601.1989 391898.3503 366133.4169 515264.2119 487909.3524 361676.4012 420849.3675 414000.9344 318352.547 412407.4474 501126.0953 684796.0912 612010.5326 786379.8466 640168.0704 467308.8597 488176.1205 473737.4075 263250.8361 384538.6364 465511.5133 396740.2361 388075.762 466996.3938 622159.2938 729429.4534 709458.937 773286.8437 485897.4638 441213.0626 454556.2162 426902.5408 354227.3689 449714.6271 381947.8106 375600.8659 349870.6509 369201.6953 380937.4152 479426.1856 520035.1772 430166.6667 338124.2484 191684.2801 248364.3444 0 279982.8588 315543.0138 172586.4333 448864.5718 501631.8685 559050.567 727865.0332 744426.8068 593919.8535 509539.5525 404318.4427 569878.634 333570.1646 414286.6879 399350.5463 263612.4541 435871.5605 399012.9742 359072.0774 410652.6862 433972.2576 317855.834 387407.0528 475558.8601 317519.2656 393592.7513 352643.1531 402984.8825 584738.8303 638518.1741 665559.7367 768416.1693 702412.3009 636486.7197 443392.4919 442340.2976 391736.2723 408542.2754 393065.1486 424031.781 379858.3528 454688.2752 399771.0895 286281.9734 462845.2072 276804.5292 309863.1715 280883.8316 222946.9378 203845.5693 176139.1539 468855.4243 492093.2512 387570.2827 445547.5933 397169.1919 443638.8177 450905.6215 419550.8311 471287.6743 418614.7221 374073.512 707753.0103 566519.9456 635721.6194 828812.4787 721264.9486 600890.7416 476682.2601 427886.7515 406825.2711 548557.6977 539002.5409 365024.3286 435153.9443 369480.083 357145.7676 432275.6132 367852.4901 362363.0099 558898.0659 602969.8603 480756.8816 439405.5204 375912.2836 297475.9158 420280.4283 372376.3039 425638.0675 363145.888 412427.9243 472720.0338 528157.755 304675.4381 438265.6219 338892.2253 413238.9181 387896.2711 327920.2764 544217.1064 543497.7685 394815.0476 568073.984 559912.5341 544587.2221 424490.9671 573364.0522 645379.7527 616730.9375 714112.8317 463544.4785 442359.9956 190015.6838 382495.4335 412079.1558 475271.1114 436096.8812 380638.8853 634865.9453 675309.7122 361044.9715 451927.2884 576069.6115 609569.7287 229573.2955 444822.1275 301228.4979 224472.2649 354400.1338 479533.4119 303802.7258 314255.1789 264377.1088 470270.5692 533408.7983 419928.5278 453381.5514 256440.8458 350063.3789 245533.0442 249792.8574 264900.1129 202.9516_149.9 C00074;C02798;C16849 Phosphoenolpyruvate;Phosphoenolpyruvic acid;PEP;3-Phosphonopyruvate;Hydroxypyruvaldehyde phosphate;23-Dioxopropyl phosphate M+Cl;M+Cl;M+Cl Multiple InChIKey=DTBNBXWJWCWCIK-UHFFFAOYSA-N;NA;NA 202.9516 149.9 4;4;4 202.9596_103.6 2338373.784 1661730.2 2050077.095 1567710.637 2208764.493 2775958.972 2298507.271 2647177.881 2644428.635 1919764.998 1693923.536 2409155.245 2153614.424 2538247.472 2451621.35 2193085.391 2210064.901 1706185.858 2502578.636 2512873.424 2367877.409 2477939.406 2611277.019 2942403.754 2373788.166 2319328.874 2684577.332 1726607.838 2427016.781 2454613.632 2750929.906 2616010.518 2598036.435 1981672.781 2705812.83 2422816.657 2674101.489 2922226.85 6365293.675 5921348.357 5911118.406 5182052.794 5018886.963 2262141.132 2423699.499 5725554.498 3890325.574 3667475.987 3286638.545 2938762.722 2847678.631 4060846.135 2653683.428 6586276.201 2568414.405 1296877.311 3904062.961 3858653.923 4724330.122 2488152.915 2345435.698 6983633.068 1808903.181 2174087.406 3629225.438 2730418.263 2470991.348 1489993.137 3100481.588 2595928.554 3065948.014 2124061.218 2536032.678 3440809.108 1482995.063 2938542.793 2831912.207 2280793.9 2221053.228 2394267.696 2318629.455 2208550.154 2345741.701 3036207.128 1449404.913 2100657.942 2938398.433 2259002.984 3145133.582 2939725.8 3056221.331 2148901.656 2088027.791 2182792.047 1402805.413 1422980.92 2792933.97 1776119.902 1490028.653 3071596.755 2712165.695 3416846.09 3509178.016 1384602.099 1521356.148 2862718.7 3601733.818 3564613.646 3552653.07 3295124.409 2377002.921 2169448.415 1509176.727 2056312.826 2296845.385 1456096.403 1635203.192 3400694.764 2271431.309 2980911.195 4040676.78 3863635.599 1473750.715 3279863.554 2144120.703 2874963.942 3524146.659 1309627.661 4299274.509 1942849.388 2505632.884 2605666.718 2505638.334 3555627.178 1523207.943 1287166.312 3534183.331 3519037.348 3369376.073 2575764.23 2464269.556 2168253.993 4346438.899 5280012.417 5163346.804 2838247.105 0 0 1056619.203 1922922.149 1774286.069 2908423.575 2766479.009 1329824.784 2813455.052 1240155.696 1692222.414 3004915.503 3788956.496 3674082.046 2183151.4 2049514.419 2665908.242 1768639.675 1674141.332 4704845.169 2937166.881 2082017.914 3290236.25 3501891.346 3377544.214 3807927.802 4526868.642 3881882.669 3677383.529 3587836.912 3995237.329 4397366.746 3547985.897 4121067.584 4289733.809 4279931.627 4064919.923 3976275.502 4145567.552 4409335.745 4461323.752 2854754.894 2670796.363 2630237.958 3860832.097 202.9596_103.6 - - - - - 202.9596 103.6 4 202.9654_20.8 236251.4501 0 0 0 737314.3023 718913.0342 0 65097.54799 303701.2551 144005.4967 271407.8894 2287832.382 870536.036 169062.5094 41598.70248 392259.0392 486125.3538 0 379672.8229 736086.2123 192666.2466 844744.7819 0 93707.81352 548024.2857 482747.7652 0 371115.9662 226594.206 0 673433.1524 145246.0645 166901.1179 117257.3502 58158.51797 143332.8645 0 136350.942 0 0 104707.0076 145837.7859 276011.8133 242184.4562 555212.2871 685576.2113 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159870.3853 0 467440.3155 312055.0095 0 0 0 0 0 0 0 288222.48 0 0 0 191205.2886 0 220243.1905 136868.4986 805430.737 223201.2143 0 276134.5928 1932675.19 230448.9173 378704.0852 110855.892 87669.80945 0 416254.3943 0 0 478031.0915 244100.5465 0 0 0 0 0 0 0 0 438731.4968 897180.7227 0 190710.7737 0 0 371746.2148 1540115.957 461711.9961 0 145274.9423 273145.8613 405830.0863 0 0 0 0 0 93849.2504 0 0 0 116499.883 192508.926 108838.8606 171587.2365 314601.9775 235299.6604 323626.6373 244629.4052 200387.8479 517049.2214 220296.8248 339313.9881 342289.7221 328349.2909 587793.2374 118847.0856 165325.8042 0 0 0 0 0 0 0 0 0 1497919.326 0 0 0 0 0 1753273.113 97839.94385 0 164012.3296 872042.2419 183860.3916 1532943.784 21416.80685 115766.895 0 0 137700.709 0 969107.6842 172709.3494 0 0 108530.4809 363704.4767 184221.7555 153136.8775 0 192291.6239 373549.3061 0 0 0 215921.5316 27257.44703 770228.4946 135612.0608 0 0 0 160837.3615 202.9654_20.8 C06675;C06676 3-Sulfomuconate;4-Sulfolactone;4-Carboxymethyl-4-sulfobut-2-en-4-olide;4-Sulfomuconolactone M-H2O-H;M-H2O-H Multiple NA;NA 202.9654 20.8 4;4 202.9958_214.3 0 0 0 0 563035.4718 732998.4697 316396.6981 478124.0575 534601.632 634584.2093 547756.2264 626213.5346 413805.6877 630213.2957 522074.4434 659611.7372 473159.2998 524548.5306 643975.5537 519033.7563 542844.3776 716030.0853 355610.5455 506355.3428 711983.7327 567466.4016 444495.6613 477398.7307 654598.4138 356885.8889 689547.9552 683886.6941 633419.422 597245.472 0 371513.6431 687881.7171 737083.122 773095.5812 799943.7309 815149.5355 915673.4427 902073.4653 843776.0587 1105915.98 825330.1712 217768.8276 218207.1035 0 232783.4819 200570.9167 57492.952 460557.725 383505.8116 622887.0565 813445.1366 636361.7684 672062.8438 815503.6492 602809.8695 702227.4861 715351.0618 879771.6044 646839.0035 574818.1842 355876.4097 499340.2527 596494.6201 558481.2479 677774.6591 636146.6278 645791.5401 644644.1236 277943.4974 624302.7484 809810.041 632711.4383 548857.1437 585419.8961 663334.2298 683580.8539 721403.2378 656057.3503 665223.3053 652214.174 683322.9825 851511.2721 693184.8932 693349.1283 786007.4662 694811.6384 662247.0081 801070.6513 686546.3755 210397.8996 261239.4473 0 0 0 132270.4249 295545.7871 382152.1998 672812.8919 633156.8014 744676.1168 678867.3428 730694.6224 716062.0939 729488.3043 656748.0885 646480.6355 606433.5933 730322.5556 675389.5289 678528.7388 671694.041 751688.0682 739472.8142 824494.8784 771846.2689 335715.4159 180516.8515 745169.1136 740294.1442 612493.6766 524990.0628 683137.331 703338.6026 741128.3954 721474.7876 849809.6663 498952.0142 603431.5478 680684.6058 735729.6169 735407.5787 704758.9501 652481.7448 430162.3989 767165.4501 785751.2296 594535.7391 0 46507.87155 256494.6779 137413.9831 291627.5898 167199.0962 383486.936 303062.5863 520591.717 638877.8949 672503.0129 609179.9833 668939.0779 620950.6851 589602.9047 566749.2876 475808.0817 472795.4677 633860.8745 497406.7614 757948.2041 587287.3568 583533.4617 673440.5314 617383.7479 405564.064 571158.4904 882488.5995 714613.0146 614079.3704 748901.9011 740626.6286 1003896.564 838238.5447 822380.6989 669303.441 722161.7444 768648.0606 584509.1906 751960.0947 769906.4096 818169.0983 721167.1833 481743.2426 730384.6141 264441.7365 522184.5432 265264.351 342831.3845 202.9958_214.3 - - - - - 202.9958 214.3 4 202.9964_22.6 11256480.43 5723348.804 4417857.263 3555485.163 352923.4335 364442.9985 27445.69873 172854.1562 1698367.31 160432.0997 232187.5819 332093.8875 1033988.026 84585.3918 220607.9894 220304.2138 338639.4847 84737.40952 214350.5762 71947.13227 196533.06 498982.3189 156138.4436 394154.0174 310017.5364 314181.2627 544755.764 556498.2883 76582.24351 60635.97445 476238.9088 83365.87186 997113.2049 1122087.622 4224586.351 1491299.166 103922.8254 54873.07363 73631.80044 197034.8484 148015.5002 143132.4831 96661.05583 78776.75573 183342.8592 274264.7876 2561376.845 2466773.749 4296626.639 8281741.338 5849485.113 5586096.725 340627.3933 343456.8601 376798.3388 249076.9358 581104.431 290426.8913 292626.6084 373988.5016 213647.1079 205948.6987 541529.5524 358378.1613 196704.7589 253996.3543 660919.1911 243152.0011 555104.0226 198508.2786 471841.2629 205942.6897 322157.9415 314614.9667 254833.2163 724040.778 478441.2156 333822.3313 218377.0406 321674.0117 508656.3798 269956.4219 208246.1633 353929.4527 341270.7635 357958.7288 364607.5552 576106.8947 237084.0506 234721.2876 251666.0402 266004.4624 290906.815 400859.4228 4858104.518 5349325.275 6896375.015 9614957.524 4027755.738 3916462.125 221514.7067 207384.7208 364934.4149 471664.3601 1104807.396 377093.367 251814.6327 179067.2422 120770.2952 1486144.934 465976.8959 120400.6715 117549.4767 256901.1291 436316.5682 196852.6399 190669.1248 99730.27739 317092.7269 197217.4348 199618.672 208292.5377 617998.0377 81379.03061 519308.5058 526983.6852 152641.3415 840313.9718 1838035.49 1373536.128 289478.4991 421823.5433 868480.0012 714564.6477 660630.3141 115178.0904 224584.5151 207523.0005 136791.8591 127463.0306 230225.4471 173583.4662 4477765.148 3770324.234 8373695.68 6242503.268 3475885.15 3940692.06 173745.4322 374804.0488 95156.25616 90367.94391 724497.513 88620.45278 950356.48 126179.7721 232721.4084 210492.9224 140385.4952 268392.3566 132273.9585 160492.7399 161177.198 249197.9372 98473.04772 615437.0836 88322.61055 210881.1465 381510.0018 273820.7402 378261.3987 466827.3242 416341.4595 183821.248 288593.843 510323.8677 195353.1455 766514.8164 526702.6167 198513.2965 1695655.176 127071.3689 389160.6228 660442.7801 234239.5675 189411.74 224578.029 3564950.267 4488757.771 6252702.595 9322613.19 202.9964_22.6 C00366 Urate;Uric acid M+Cl Unique InChIKey=LEHOTFFKMJEONL-UHFFFAOYSA-N 202.9964 22.6 1 203.001_34.6 31527323.87 44260725.35 28206590.22 27167930.28 0 0 0 0 1938765.825 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 3764038.782 0 0 0 0 0 0 0 0 0 0 24840947.93 25612199.18 52566673.45 38641911.1 37695257.86 35992445.2 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 31793224.39 32820281.11 35824086.54 45622697.86 33505174.94 33627008.08 0 0 0 4011432.024 0 0 0 0 0 3862318.693 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4218415.51 0 0 0 0 0 0 0 28933370.74 29122093.5 43102160.3 44478383.71 29373621.12 30167779.56 0 0 0 0 1397430.746 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 27833193.99 29304157.2 45688008.57 40609016.79 203.001_34.6 - - - - - 203.001 34.6 4 203.0037_29.2 0 0 0 0 2250540.934 2178830.179 3443411.848 2408134.947 378583.2956 2469515.252 4780035.278 3728685.003 1625848.189 1879818.291 1631651.864 7872096.589 8942225.63 1729196.409 3388597.156 2009887.148 4939303.057 3043736.125 715551.2839 415142.9833 2886037.075 2119318.382 315870.1669 3385392.701 1954270.775 0 1110498.108 840064.0105 5011457.235 2133648.156 931842.9212 720330.714 3393797.866 1678893.731 0 0 0 2344555.128 6821341.329 2957254.444 2988965.718 2958930.481 0 0 0 867395.7921 0 0 2151394.261 1639604.043 6723227.294 1438261.945 1525564.065 5598550.096 9097996.698 1379204.018 1492010.115 2364654.735 2081928.992 1368671.8 3028925.861 3726031.043 1163287.883 1263894.928 2067254.351 4014191.809 4299388.053 1978474.079 2581770.301 1241665.901 2480127.063 1625332.996 1706773.793 1104007.216 765156.7521 1433958.631 2795510.313 526585.291 1649227.683 2044903.188 3150341.718 1543448.675 1400207.385 4313894.758 2103701.186 1554556.338 1509131.379 1824183.454 1481685.371 1403315.182 0 0 0 0 0 0 2481805.251 1866221.401 2316287.815 3100249.852 2082587.558 1201922.632 2799701.483 9492922.599 1451642.924 1623655.21 2862041.824 2258991.081 1857299.752 2697986.506 1979722.332 1858769.639 1792460.025 2199295.292 1537746.068 1652628.763 1130352.324 2498007.746 2393790.055 1730208.25 4865549.199 3640288.794 1592808.671 2059777.008 3253511.202 5286585.9 2036862.133 2063323.649 2131841.866 2207196.323 1662119.767 1366932.422 1945302.961 3988740.562 1548533.6 1586538.234 1772239.202 1627634.47 0 0 0 0 0 0 8152358.055 3112688.373 2128637.39 5601332.769 334628.8314 672687.8793 1060106.986 1659939.84 851856.1362 2234073.47 3777471.838 1834062.088 1558077.239 2770618.353 2265820.025 2132073.568 1912045.311 2472036.548 2256321.894 588339.2595 1542331.919 2421019.941 6862459.696 2014568.419 1208012.491 4224165.1 3600064.525 1413758.617 3390164.44 1723489.82 1155374.679 2908974.95 1882689.335 1815034.141 1199043.659 3719770.549 1169754.708 1417741.56 1304885.954 0 0 0 0 203.0037_29.2 - - - - - 203.0037 29.2 4 203.0165_26.4 0 0 0 0 5759944.309 5425876.165 2143919.214 2398243.142 3634636.821 3257873.047 2492502.853 5586546.552 0 0 2953544.621 0 0 1528745.473 0 1856130.228 2419316.359 3501497.349 0 6288870.238 4537717.299 4584641.564 0 3864290.707 2769643.175 4637436.663 2722760.061 3232759.218 0 3517747.315 0 4652809.976 4485335.283 4180053.444 1745863.969 4184398.564 4033929.889 5065398.6 1702446.157 2707968.545 4246279.578 4715728.918 1309125.217 0 0 0 0 0 3095344.172 2226249.104 4353771.076 0 0 0 1853376.473 3745396.592 0 2755421.072 0 3487648.533 4079913.48 2665222.906 1339922.415 0 0 7684330.151 3828770.994 7108146.769 2827294.555 1991171.048 4090472.044 4065449.129 4751906.845 2754027.471 3081288.582 3872846.949 3660064.401 4066620.865 3280813.482 4428141.711 1574118.435 0 3810869.584 2667186.814 3153907.907 4351769.054 2547406.941 3577051.555 4698584.978 4117675.837 0 0 0 1414193.209 0 0 3312577.134 2618107.81 3335976.619 2742822.065 0 0 4498747.806 4097239.535 4662976.855 9446329.201 5156863.68 0 4234301.246 3003910.004 3763856.149 1869143.438 3630854.428 3719547.538 0 2966826.728 2509703.473 2410389.054 0 3200606.669 4028459.228 2340054.533 0 0 0 0 4684233.997 3928814.876 3906337.159 3765633.877 4565757.648 2908855.966 3450015.615 0 3110547.285 3181573.837 2982154.849 4043258.804 0 0 0 0 0 0 2972119.493 1863085.01 3431561.834 0 0 3150980.344 3654647.075 3537281.126 3722047.877 0 0 0 7471842.33 5115259.355 2908586.63 0 1977023.399 3981501.923 2721274.281 3067609.952 2718341.148 3807824.348 3417386.994 0 136679.6106 3441855.123 0 5358026.991 4132650.444 3291771.121 0 4095619.267 3944744.982 3414802.963 3321902.741 2673287.443 5835840.397 3609279.699 4662042.389 0 0 0 0 203.0165_26.4 - - - - - 203.0165 26.4 4 203.0196_23 12851138.23 560249.5693 3006103.408 3900661.325 17132433.54 14991938.88 9822684.819 13653678.87 28312300.48 22363258.01 25109343.38 54146494.59 76831557 20797995.96 17815559.53 40113063.32 31603647.1 7930267.357 17267148.36 24341564.4 25004467.79 23124118.49 54037893.14 29385168.02 19587273.01 18289557.32 50317816.27 27015451.02 35349943.79 27210745.23 33341968.01 20211533.39 36126290.64 36766714.75 26214596.79 44270624.51 49476914.91 51886968.01 27450103.74 29890013.76 42908852.82 44482372.09 19619811.37 27583857.56 17399819.39 16781379.38 3654347.951 3836056.765 2270750.002 10262007.7 11329183.31 11644609.95 11408105.43 11935010.77 23342721.45 14382997.38 26707502.49 21831444.57 19880092.27 61461671.35 23384700.51 30827158.3 43786327.87 27179796.73 27198097.17 21296753.13 14252566.36 35537558.88 32736656.99 44359058.65 23917086.57 17297814.58 11938661.28 11413715.38 30815073.21 26839901.82 21182262.49 24785501.32 18885929.38 27473718.85 29720750.67 19984310.94 31413567.5 61391518.81 23636102.09 103875382.5 30661312.26 22296978.56 21792693.51 33126131.1 17906511.45 27837233.92 19643887.21 19350645.35 10839858.58 11037886.19 9867922.166 7206484.149 9128446.001 9311016.448 9493633.476 9269968.841 24972649.49 16442358 77093801.61 18334683.72 32511675.84 16051563.21 20866462.81 31955561.26 51255839.4 20625618.74 22805213.71 23415044.76 25059618.29 20662031.38 21380310.55 26946167.65 28833028.06 28299545.6 9804986.969 9473932.656 36285683.65 32279180.62 60138198.41 26142690.96 33850569.76 22739429.41 60741748.52 67060975.13 26045124.49 30048002.9 41942688.33 18560707.17 67496405.17 17477129.02 19523039.1 29528804.03 21782424.56 17971987.29 17855245.92 16186728.78 9235241.544 8776207.184 7704727.213 4357033.188 6636216.159 6739968.815 6168756.653 5125982.843 13711700.83 13144526.13 15681238.16 12786597.69 29678405.23 26787634.04 28493650.99 55695229.15 31166603.85 52319986.65 26449631.2 42317996.16 24637417.23 31437642.85 31878878.29 34854729.58 20490819.9 4875586.147 5318223.584 29179300.68 32741142.27 52773078.31 16132004.48 30537641.96 55696347.65 45264729.19 29502341.31 28922046.99 55349405.51 29127923.72 66441777.48 43820352.31 28927613.97 28811602.94 46328483.51 14842915.79 14750329.25 5851536.2 6047669.135 4509378.017 26688509.88 203.0196_23 C05533 Oxaloglutarate M-H Unique NA 203.0196 23 2 203.0316_40.2 665778.0769 608705.9659 397192.8076 440134.8333 0 0 354913.9288 293542.4442 0 553142.8408 719327.7529 0 394497.0333 149993.0297 0 0 426163.5737 191175.4717 224506.9824 0 172923.5907 2190783.692 0 101980.5162 1890732.332 391820.5794 807745.2014 448088.3336 0 0 0 228768.5674 565661.6554 634101.8762 164756.7128 1343762.194 0 0 0 824816.2605 874071.5351 199392.9237 540982.3074 3123206.94 0 0 513860.6243 525460.0116 1282716.032 1853890.695 318287.2233 525011.9353 0 0 2318893.83 509125.9941 2021060.006 0 399853.5891 434718.8444 1153650.545 1141811.313 0 61567.86847 0 0 0 613263.2878 891404.5766 0 0 203162.735 0 0 0 625331.0054 694003.8789 151604.1476 259403.2142 651340.8483 1617445.219 412640.53 391296.4461 605831.3146 792268.8295 295654.0153 0 2404262.286 516237.187 893303.7461 274195.1258 349564.6164 0 2077047.426 370536.5201 1196284.311 1397467.965 1192050.242 1108942.556 478997.4614 658064.4992 0 0 319782.7661 1808449.385 894587.1611 1123130.981 445663.5242 875476.0091 679690.1903 1379852.31 352152.8558 514359.4464 753097.4987 398186.7019 2764814.983 784610.0926 318082.7729 1944474.608 373480.3526 0 0 3985324.996 404779.0158 648492.016 0 373050.5822 626502.5471 462207.7792 381428.6524 907518.4533 811831.2537 467163.7746 383653.3146 714115.1883 339972.7074 624498.4968 1160441.522 348611.476 0 585456.0567 0 587379.7977 442214.4524 353186.5138 1685482.659 439185.7343 645684.4238 0 0 1564298.781 812044.0188 897130.4672 168320.0984 0 577277.2184 703702.1912 1413478.022 615958.6577 303006.5224 935225.542 657165.0832 497899.4802 1289108.662 0 713600.123 803164.5836 0 0 1915032.607 0 1993971.538 0 0 240972.035 303416.1696 552156.9961 824389.2936 0 0 514413.2482 0 546129.6324 0 1980530.124 0 0 399461.2056 586520.2769 898506.9659 407855.1071 203.0316_40.2 C19930 tert-Butylbicyclophosphorothionate;tert-Butylbicyclophosphorothioic acid;TBPS M-H2O-H Unique NA 203.0316 40.2 4 203.0413_204.5 496843.8117 513876.0395 529353.9388 460787.3274 819483.9298 886705.3821 826188.1417 1155309.654 1168717.125 1495497.147 1422956.317 1422812.85 1341927.146 1065172.252 992826.6258 1897248.362 1648265.384 1445017.497 1704198.673 1751605.214 1745931.614 1644202.61 1650393.579 1885799.909 1971866.285 2711002.631 2071238.245 1600666.813 2775132.248 1382051.166 1061716.037 1765813.179 2417159.962 2579745.829 2417784.931 1139537.203 2422190.184 2111880.903 2648389.57 3634681.28 2989552.129 985407.937 320724.4636 3250054.023 4598094.495 2007616.791 1028498.734 1072950.877 731694.3667 739635.6554 909943.0812 992488.4429 1358842.192 1860760.495 3500627.873 2525351.558 4267416.026 3664063.49 1702167.123 2602033.248 2649773.873 3426673.471 2154230.935 2682367.154 2789796.63 1896384.725 1715049.642 1125505.204 1726638.006 1563371.865 1481148.898 1542970.786 1275862.032 1289130.772 1409739.676 1698783.281 1776422.79 1551038.507 1651852.783 1798650.412 1999824.997 1951575.511 1720392.035 1900669.096 1642246.714 1893133.327 1670938.141 1777102.434 1256925.237 994861.7505 1610755.677 1621403.866 1883975.997 1960411.534 777006.4834 0 493197.0069 47358.91975 279491.6784 117543.2632 673714.1049 816091.4372 1122120.102 1819413.618 2001103.344 2126685.648 1377259.391 1862000.819 2100551.741 1780426.127 2751092.269 2246494.483 2689086.529 2532966.765 1382915.684 2403216.329 2154323.057 2184380.726 2090177.646 2189614.112 1091115.208 1674831.633 2159489.545 2058426.434 2286256.201 1677116.393 2065211.471 1936890.821 3133642.48 2963190.132 1929191.156 1971451.111 2742061.035 2346935.698 3093381.37 2734072.046 2583192.272 0 2723880.962 1670249.331 1845131.863 3076941.286 837982.0069 1058469.395 913689.6989 518485.0639 573553.1408 437050.8232 996625.5522 539978.1056 457126.933 1196701.332 1183701.786 1098402.036 1786228.446 1409390.36 575781.8802 476366.4434 1662365.434 1808537.09 2026710.942 2170830.691 2129821.381 1816479.852 1295310.527 1829146.478 1712751.893 1815043.188 1633832.004 273882.0565 3139876.197 2185431.337 2512670.739 1905489.277 2133836.653 1328018.099 2984071.125 2512075.481 1592912.754 2026053.451 3070156.372 2724851.786 2214157.789 3301458.031 3640206.176 3514625.441 3375612.819 1279682.03 588488.9833 727604.5673 671938.4496 203.0413_204.5 C14398 Ethylenethiourea;2-Mercaptoimidazoline 2M-H Multiple NA 203.0413 204.5 4 203.0413_44 2087476.831 2444499.921 928412.8994 705380.3077 2971193.679 2733906.632 857497.7055 1917424.346 1957065.631 1529592.403 2422819.057 2256436.648 2289072.246 2771584.249 1397518.826 2407324.454 3718171.017 2360648.832 1902267.225 2063185.989 2124144.416 3725045.209 2910011.772 3108755.029 5791744.968 2495099.258 4300162.015 3192651.96 3108068.304 3924984.882 4351043.944 2981556.691 3515187.373 3147708.08 1598147.336 2847020.009 3190851.454 2872391.759 3387270.34 2774999.782 1788487.63 4588901.303 2144020.853 5300364.645 3853683.65 4758340.651 3268772.334 2824557.419 2308363.594 2738190.518 3527686.586 4062195.53 4400550.413 2951718.296 3159809.746 3144781.981 4250603.932 2713545.161 1571517.507 3361470.555 3066858.597 3870903.581 3620277.995 3998424.707 4932585.848 4091262.783 2669782.117 1341174.132 3050144.805 1548550.932 3234254.443 3066356.41 1863238.674 2195162.514 2419857.097 1615821.367 2208346.917 3479200.656 2480658.663 3022091.985 2208789.951 1612114.121 2230732.034 3552489.279 1875753.496 2120949.997 2948595.727 2021504.83 1948580.574 3361138.178 2816304.637 1181226.98 2070032.005 2732196.474 2766651.768 3157324.97 1551875.1 3523677.569 1740054.324 1186781.258 2628220.186 2124221.003 3691399.273 1879934.047 2869356.465 2637608.535 2628429.48 2987951.064 2007949.612 3035211.604 2753157.298 1964407.832 3169487.363 2159538.561 2327526.639 2463179.314 1820152.342 4242158.088 2765923.868 2428984.336 1816386.596 1888952.733 3454064.852 2648852.188 4477102.903 2136987.574 3849092.319 2798794.739 3453290.967 3106668.753 3526147.942 2099560.764 2075787.598 2914358.646 2855822.223 3276157.228 2781263.323 4470677.681 3740895.653 3414496.172 4005421.262 2809756.485 3042399.838 4419504.228 2614666.917 2012665.178 2611921.518 2279228.795 3633110.65 3376048.336 3134931.096 3256277.975 2029310.134 1733079.746 3100278.478 4221091.319 3239146.949 3931826.976 2499766.625 4309435.652 2680502.923 4788322.668 2431566.949 2121807.58 1630193.812 3304365.495 2775387.954 2343641.406 2550655.387 3122341.755 2442847.181 2068950.879 2098590.566 2175947.734 2759179.177 2366143.713 3487050.346 2190864.792 2352235.855 2132963.231 2510184.191 2474761.559 2166724.958 2992356.238 3333465.802 2878415.574 6356857.349 2654125.459 3258969.46 2055880.6 2903376.167 203.0413_44 C14398 Ethylenethiourea;2-Mercaptoimidazoline 2M-H Multiple NA 203.0413 44 4 203.0552_134.3 1806200.81 1203202.449 608590.273 575120.7491 252978.0412 1098016.084 1168471.772 940267.4963 584804.0741 1023601.864 956253.9954 1085331.278 1295834.015 868344.1364 547404.5494 397725.7239 583740.685 953363.0684 908317.8408 1268928.974 932124.4645 1183182.528 826586.6616 976754.7109 756289.5089 626150.1341 660490.794 1138216.082 918285.4927 929878.7034 717934.555 1011459.128 1099205.912 1244643.177 1210913.966 849820.0926 1159592.149 889918.9398 989798.4104 1243844.987 1002084.769 1214317.459 648463.15 1143545.348 777673.3561 916553.2707 665685.5147 665247.5151 901629.5124 695119.9445 632318.1556 1005822.502 1035048.326 912554.9936 433282.2521 730702.0128 721970.8126 1075581.279 1048203.341 827571.0866 1162816.949 1046752.086 1023514.378 2945615.409 1124762.579 1261017.95 844384.9152 854458.1878 1052022.063 650931.3178 1033094.881 990536.2587 1137380.137 1132952.94 957263.927 853594.8748 936755.776 853419.9899 974558.4475 941972.6113 892876.0965 912697.9934 730170.1115 748838.5895 892718.1204 982445.4174 992578.8368 805538.7318 812013.8203 939378.5661 837527.9303 940564.1117 966665.4387 873823.5482 689282.0746 747689.2769 998427.8182 998553.9336 1015636.126 818481.7898 1295874.788 1046578.045 1107767.663 632150.9556 1019390.316 1058984.612 1136422.054 813149.6575 926900.7279 0 1014077.739 1309491.002 839047.6548 450866.371 1013782.545 1012804.77 709235.0024 1131296.651 1245296.356 1224001.816 1042484.661 1476917.723 1160673.199 1091265.617 1159186.982 1056478.714 1007941.271 1015011.282 1164709.082 1034002.929 1095981.285 1038118.43 1114762.944 992284.9998 770945.6344 1001303.343 1223830.007 1237695.786 1067080.588 689671.5894 1294029.122 695379.9323 740403.2063 744263.0891 834602.0384 1068976.486 799188.6696 1250252.355 708278.9924 1084830.18 732141.5721 950462.3612 1412316.77 1043966.288 958861.4664 1071066.742 963251.1919 0 593733.3445 1162114.171 1161961.375 1061654.949 795013.7995 993616.79 1258708.348 674067.6244 963734.9691 1492011.655 1446727.479 847814.1528 599151.743 1125575.36 1083405.176 818873.5583 1062717.942 1088895.036 1147634.706 933132.419 1079758.747 1200055.184 1038117.238 975851.0251 947606.2423 761297.4921 773616.6499 1227839.227 1260155.683 738727.8058 617646.6996 638750.9501 1099082.095 203.0552_134.3 C18342 3-O-Ethyl-L-ascorbic acid;L-Ascorbic acid ethyl ester M-H Unique NA 203.0552 134.3 3 203.0646_100.3 0 0 0 0 0 0 1367560.019 2014717.039 0 1773408.587 0 65537.53294 3200132.674 13660256.86 191977.2652 0 0 0 2659188.457 531853.62 0 0 0 0 0 0 891657.919 4521605.598 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5596.322332 821752.7364 0 0 0 0 0 247748.6983 0 0 0 0 0 0 0 0 0 0 0 0 0 3057184.922 0 0 0 0 0 0 0 0 0 0 9041981.886 0 1128100.008 101420.4456 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 56928.80583 0 253791.3218 0 0 0 0 0 0 0 0 0 0 280672.7568 0 0 792956.622 0 286854.6874 625584.9429 0 828579.9588 0 0 0 0 0 0 0 0 7697255.609 0 646004.4685 0 114089.6523 0 1163110.919 0 249612.4942 0 0 0 0 0 3316162.855 0 0 0 0 0 1823098.368 0 1031319.257 0 0 0 0 0 0 0 0 0 0 403879.1928 540924.6395 7095495.675 0 0 0 0 0 0 0 0 0 0 0 0 474177.7013 0 0 0 0 0 0 203.0646_100.3 C07070 Levamisole M-H Unique InChIKey=HLFSDGLLUJUHTE-SNVBAGLBSA-N 203.0646 100.3 3 203.0744_19.8 0 0 0 0 621482.7587 562086.0824 0 0 157745.2248 0 234324.8309 133804.3926 243720.7191 0 0 0 0 0 0 0 0 196210.4705 0 0 468743.8624 604477.8845 211724.082 0 0 0 17946.53198 0 174020.7055 0 0 101068.6566 0 0 0 0 6520.174783 0 67270.74583 0 613523.2606 649470.3441 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284847.9841 0 0 0 0 0 0 56259.19359 0 0 0 0 70281.76556 0 236566.2209 0 0 0 0 0 0 158188.2522 0 474151.1452 0 0 0 101694.8862 0 0 119634.3167 0 0 0 0 0 0 1299244.86 0 0 0 0 173996.9823 0 0 0 0 0 255034.9628 0 147538.8666 123484.7526 0 0 0 121834.9693 0 111863.1853 0 0 0 0 220371.5838 173306.3265 0 0 238925.0601 246085.1268 0 0 0 574242.1105 257691.4835 118805.4821 0 94058.36263 108287.2329 0 0 0 0 0 0 0 0 876122.0218 0 0 0 0 0 0 79119.26162 131029.7895 0 122994.1415 0 0 257031.9643 0 199373.9753 129709.365 242588.3683 138150.9314 0 0 0 102162.1796 140422.0982 130734.2267 0 0 0 219307.17 126828.4054 71355.20194 114668.0549 119367.778 225930.7049 138325.1579 0 115791.3766 316983.0816 180514.6893 162950.0232 574656.1977 0 0 0 203.0744_19.8 C17224 2-Oxo-8-methylthiooctanoic acid;8-Methylthio-2-octanoic acid M-H Unique NA 203.0744 19.8 3 203.0776_87.8 12243457.46 643038.9655 596713.5934 635048.9363 1215748.202 1543806.149 2462457.56 2127927.362 1930991.637 1888556.241 2432844.208 2537954.97 2068667.533 1610429.619 2169939.183 2500075.687 1455398.859 2420184.156 2668710.462 2734034.781 942009.2903 1764575.614 2019097.167 2715437.184 2663486.5 2197268.174 1851734.616 1911842.452 2538833.965 2538377.05 2099381.285 2119081.846 1799258.842 2541693.851 2101999.25 2470739.946 2020594.429 1336264.994 1488424.969 1797312.572 1655651.172 1756126.319 1435632.261 1486820.637 1771536.195 2215203.905 1081544.476 487422.2085 1260165.131 1486917.685 1700530.294 424389.634 3181358.689 2493776.516 2147194.754 2809005.168 1348089.696 1863133.134 2694641.498 2224419.93 2250134.886 2156741.518 2600718.298 7010028.935 7000821.844 3191287.076 644904.909 2139588.747 2131619.399 1739899.435 2076294.586 2557620.911 2225308.206 2785685.064 2531744.524 1187979.97 2494405.589 2020645.281 2099081.594 2424176.934 2401560.334 1370723.924 1299322 2500065.125 1498167.55 1994661.328 1579323.209 2258486.836 1899277.255 1190844.098 1941554.431 2341722.648 2353693.972 1145984.196 1305373.769 991663.6083 2247950.269 2842431.493 2350240.18 0 2598709.507 2686602.789 3689335.633 1773941.173 1928512.513 2598878.235 0 2693242.586 3493166.012 1525259.248 3755183.548 2615778.064 2638956.611 2053402.855 2762836.945 2133989.526 2860439.53 2160618.905 2275506.694 3498741.471 3783016.297 3888900.068 1444239.283 2362979.168 1763060.896 3021072.941 2158029.6 1980433.593 2780710.673 3047127.294 2877068.043 3009913.925 1992565.834 365793.3163 2094655.917 2923958.994 2031590.67 2217903.183 2899835.231 1356710.453 3221854.92 3088639.86 0 1784413.802 0 196004.3037 0 1899152.624 3526071.701 2750976.319 3672592.635 3842972.166 3718532.884 2838980.71 2923902.085 2549582.807 2692199.807 2378380.528 3578717.329 1712724.561 0 679864.7881 1683200.828 3436508.225 3557807.736 1897917.953 2123722.222 3570949.005 1549797.729 1642366.597 3280636.449 3170769.732 2781028.778 2328685.003 0 1741387.1 3361495.711 1862158.251 2958510.965 2492991.503 2673966.068 3372391.723 3106472.349 1994003.364 3052614.385 1897822.021 1669101.701 1423104.036 2540598.852 0 0 203.0776_87.8 C02718;C06682;C06842;C07124;C08057;C09046 N-Formiminoglycine;Formiminoglycine;N-Formimidoylglycine;DL-Cycloserine;Beclomethasone;Tamsulosin;Cycloserine;D-Cycloserine;Bleekerine 2M-H;2M-H;M-2H;M-2H;2M-H;M-2H Multiple NA;NA;NA;InChIKey=DRHKJLXJIQTDTD-OAHLLOKOSA-N;InChIKey=DYDCUQKUCUHJBH-UWTATZPHSA-N;NA 203.0776 87.8 4;4;4;4;4;4 203.0817_27.5 56210169.85 71952775.6 55963439.97 57460771.26 1152325.615 2371487.141 2451845.098 2188188.633 2726862.555 1465618.768 4046808.466 821648.7754 11431168.27 1956557.245 4835544.466 4203317.221 1185803.938 2336659.489 4497961.808 2327653.073 1860727.831 1575899.949 3370561.928 2892611.927 961468.6002 1081562.718 3208387.432 2247071.589 2676217.48 3887380.036 2093725.816 2900583.27 1665209.695 0 2919925.338 2931017.909 6859621.704 4473282.07 2039978.35 1957460.775 2177075.028 3358595.024 732880.5822 4400634.255 1685639.892 1510327.168 56781459.37 57326262.1 70809407.91 73507250.03 66151395.18 66341306.97 1599980.021 2299506.401 3192599.547 4169807.54 2279297.869 2252538.704 4585428.603 6050808.341 2431669.489 3481124.429 0 2692082.379 3542086.485 2221248.617 3282121.572 3147818.678 4095902.441 2944442.484 3677708.21 3513497.286 2914849.626 1952821.385 3021928.858 0 2366642.756 2930636.529 3593005.276 4010893.23 3557769.495 3777227.749 5507235.492 4032080.957 2485746.995 14913768.02 5208010.312 2026431.327 3112570.189 3780874.79 2601175.756 2829428.022 2171700.763 2154776.444 60639712.97 57376088.73 66489735.75 67464536.57 64497207.39 60797932.35 1825692.45 2746495.865 1933212.911 0 7535978.849 1898016.264 2910816.353 3025555.212 3592748.911 1532664.934 6077378.822 2140348.302 1934843.204 3043366.895 1364178.227 3085565.915 3614876.927 2599250.209 2470241.049 1821320.492 2435193.372 2026593.372 2884637.942 6447282.704 4562410.82 4896208.23 1953905.704 0 5061931.936 6561134.598 1300328.583 3624674.305 13560906.43 4543087.716 5990300.839 3193717.309 2524448 4027148.991 1716065.449 1981398.18 3069676.751 3232513.249 63087080.29 63528605.04 70568003.01 68314678.07 55002581.68 56047977.44 2552625.596 2154215.215 3362300.907 2043306.519 3104589.771 2729534.005 2154403.067 2136530.802 2775075.823 0 4452889.424 2354315.035 2658053.939 2274801.292 1631205.914 3235481.403 2549225.606 0 2244925.476 2787352.492 2468739.296 3653191.259 3202742.841 1569567.767 1731316.443 1523328.166 1902066.699 4794142.798 2758277.046 1481892.117 2932835.472 3220972.158 1259929.84 2159589.984 1581864.754 3502111.852 1287668.671 2881753.182 2016131.244 56384205.1 56637574.65 67428330.12 55342421.17 203.0817_27.5 C00806;C00806;C00806;C00806;C00806;C00806;C00806 Vasicinol;Pyrrolo(21-b)quinazoline-37-diol 1239-tetrahydro- (R)-;Idazoxan;Ethotoin;D-Tryptophan;L-Tryptophan;Tryptophan;(S)-alpha-Amino-beta-(3-indolyl)-propionic acid;Tryptophan;alpha-Amino-beta-(3-indolyl)-propionic acid;Nirvanol 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 203.0817 27.5 1;1;1;1;1;1;1 203.0915_129.8 1431647.31 701341.9728 436154.2221 456597.9891 520886.692 624217.279 595933.8009 467806.1341 595564.2409 553991.961 427655.5698 508679.8441 456734.6925 447737.4567 386874.6338 557023.0907 684741.5689 678407.4387 464753.1933 656582.8135 707454.9199 392882.519 698191.9572 495203.651 660367.5016 655608.9936 672865.574 597558.8821 542091.083 297238.3509 652103.8563 440855.5912 834692.6322 564722.7192 626600.2194 331940.1317 638025.2466 468330.8295 0 644671.7979 630759.9971 214487.9272 449228.292 460078.2433 162592.5418 278021.5356 361995.2247 434985.9454 214606.5059 381362.967 372173.7724 536379.8875 463782.1572 343182.9076 386686.5853 633158.0666 527747.9621 863823.1917 798659.0937 703757.4557 461033.3089 609857.8623 778786.2594 1466731.306 425906.4609 435081.9701 564668.9653 694175.764 577196.3012 629638.7307 457283.7847 561326.171 360550.4936 332827.17 533369.9219 604345.3857 357026.5047 458921.3789 597619.0145 377926.2909 564025.4781 367002.3357 698234.3044 366094.173 442564.0487 678068.6028 642562.1219 635018.7328 352582.5836 348341.2063 239234.4031 542710.7507 443563.0824 339653.9919 384167.9254 420069.9141 621778.3879 164227.1695 520715.5566 469003.4446 515438.8105 745324.261 661336.0189 702554.8657 616141.0131 558323.5424 722785.2136 387176.2869 379708.9334 491068.5492 541057.8952 591970.3273 552910.2031 608122.957 382249.8805 511694.5055 820463.0789 269049.6034 687578.2359 617863.976 1119113.92 582253.3204 237617.8315 289435.8328 467065.9478 728067.077 303046.3344 309026.5155 608563.4403 367082.1385 761507.2009 403604.071 189709.8578 538123.8984 669364.7033 653079.8105 474290.4253 629941.2492 529456.7297 317238.6362 503596.9341 646221.4183 462697.7231 333581.394 628907.5502 707200.7286 424383.7272 493367.1322 570893.1861 637926.7368 607541.5066 161403.1408 623605.882 669540.0829 455941.6211 352897.2353 475276.8169 581897.2252 447900.6212 344869.5612 615957.3462 731609.1565 599037.5453 353086.8045 578955.2492 338375.6349 679791.0036 377683.9419 626870.2545 192953.727 471121.7701 341287.0907 520151.8377 523958.2663 737063.2464 764298.8772 762682.5959 916813.9391 614583.0771 468652.6424 221601.0249 327347.9534 381526.4789 290584.8597 371985.6903 530519.251 684993.1944 245138.1224 410305.7444 528308.4704 654661.2671 203.0915_129.8 C04586;C04587;C06385 Diethyl (2R3R)-2-methyl-3-hydroxysuccinate;Diethyl (2S3R)-2-methyl-3-hydroxysuccinate;Dimethylenetriurea M-H;M-H;M-H Multiple NA;NA;NA 203.0915 129.8 3;3;3 203.1027_36.9 0 3896787.029 6164430.381 6083238.834 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 5070387.509 6049557.225 6394846.043 4017607.724 5151214.923 5210159.78 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 2804361.281 3567390.519 2958644.905 2518774.996 4822964.594 5054353.997 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 3479879.773 4937630.588 3621003.426 3104552.182 4869237.816 5157942.46 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 4098536.992 4960163.447 3930687.357 0 203.1027_36.9 C03955;C04210 N6-Acetyl-N6-hydroxy-L-lysine;N6-Acetyl-N6-hydroxylysine;N5-(L-1-Carboxyethyl)-L-ornithine M-H;M-H Multiple NA;NA 203.1027 36.9 2;2 203.1278_105.8 2090100.209 554667.7741 392686.3668 161674.6926 256246.8323 341087.409 231770.9772 177160.8822 226053.1372 243474.1063 170329.6989 261375.2904 220386.5996 425390.7017 539319.5842 451724.7802 419124.0445 309197.1529 175211.3881 172144.3749 150415.9862 148474.6448 149031.217 161941.1474 219301.6914 177225.1098 217443.0703 329124.5861 317410.9182 365845.4277 390702.8698 178941.3566 159286.3436 160369.2633 151293.0995 165356.9379 162649.2408 170928.2278 153256.1152 172203.2336 283473.9318 338334.3749 167449.4029 249322.5887 260160.7341 174032.0277 173931.0135 200969.4074 239914.9472 323544.268 230342.8816 299951.4525 218740.3741 198190.8321 415570.1679 719561.9502 473440.9219 319693.4543 316378.9146 0 356278.5577 175089.619 512154.0724 1578907.569 521054.2772 372495.3948 191612.4667 142630.4799 198849.8987 141818.6238 191798.9217 195384.296 74136.32292 0 234331.3784 381337.3324 953289.7637 850102.4605 523130.7471 547279.259 503206.8221 588386.1118 437036.8785 93403.77094 195562.3346 186022.7013 0 6432.225804 0 0 0 13057.85235 145938.1139 522373.2737 410896.9237 343357.7011 293637.4475 337124.0786 221816.5201 341770.0836 308770.8066 181004.509 208245.5696 0 40026.78693 18591.49295 27527.45616 134586.2102 393374.8363 1081709.009 752760.0247 490674.7763 407287.3366 588914.7031 733300.3846 631421.7058 357771.8945 26246.49947 157270.5675 9445.322945 0 239496.5059 238633.6433 31803.49722 200362.6699 218482.2054 299681.7549 576544.1058 774677.1996 466029.2622 738630.0691 55417.40339 45366.32939 148680.7931 34006.46441 33579.67213 34204.78364 32097.49679 234490.395 90232.86707 502097.8483 356900.9135 387813.7793 267025.7673 293352.9358 407110.0447 177615.5599 190394.8241 330855.5455 172611.0183 271483.1436 201609.6024 614844.4531 237823.0377 232665.9115 734341.535 447359.2862 467777.248 347400.1428 506047.6197 353615.505 253029.069 637538.9629 337770.3528 309134.1081 297080.3111 414023.275 475956.4976 721003.1877 396966.1192 616067.1021 208995.9635 142366.1287 419733.1758 634779.4272 210325.4612 0 316531.509 404229.8606 329817.8118 196961.8804 341852.2893 786814.112 653050.5579 825524.8896 0 646272.9584 79603.34993 141410.7986 361929.9912 404647.3986 203.1278_105.8 - - - - - 203.1278 105.8 4 203.143_75.1 0 616023.5669 1441187.087 1392695.025 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 1754085.396 1442458.659 292475.7111 466373.1985 1933387.794 1752121.074 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 1895262.27 1625202.387 328400.0093 707513.4797 1217942.803 1414865.196 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 1258854.957 1460918.256 607734.804 477840.6477 1398082.367 1584546.974 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 1390048.165 1552901.555 261811.2905 0 203.143_75.1 C16286 Geosmin;(-)-Geosmin;trans-110-Dimethyl-trans-9-decalol M+Na-2H Unique InChIKey=JLPUXFOGCDVKGO-UHFFFAOYNA-N 203.143 75.1 4 203.1795_177.3 231767.6482 1393597.763 778458.0612 460856.1666 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 444306.3291 713080.3057 1155298.939 513470.112 726920.9807 621665.5402 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 442596.0237 598709.1258 575941.4642 626164.7991 590735.6506 611726.6055 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 471253.9999 481587.4146 618089.4822 711171.8621 637032.0015 805205.283 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 549407.9675 771663.7655 930969.6166 182145.1356 203.1795_177.3 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 203.1795 177.3 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;3 203.7981_33.1 1802743.604 0 0 0 0 1194532.654 1945061.805 1471867.336 648810.14 2056408.505 1180060.213 1309393.935 921489.2442 1102479.653 780806.399 878067.6633 1234066.994 1466540.055 697073.7865 1410810.27 1078421.605 1705818.113 1141974.11 1376135.178 1144564.763 1311438.839 1069403.345 1247151.102 851273.3029 714651.8907 1619525.114 709231.6022 1312787.29 1227235.198 1319054.735 2112356.779 1347350.142 1417166.309 1470035.246 867507.0545 698610.4598 1368491.853 2410272.762 1381310.179 1474974.89 830660.6316 0 0 0 0 0 0 1007866.202 1158011.088 878677.3264 1144841.12 2535150.135 1457119.98 917789.2844 1168617.521 2972365.341 1116183.014 1989018.396 1092087.901 1056879.716 918084.7258 1076956.768 1077282.843 1253182.97 522492.8764 1059589.058 1165517.596 871136.6498 985712.5183 1196941.599 694372.8799 1344785.401 1143847.577 1733617.741 1400127.193 1095618.175 1212922.237 979319.733 1640699.815 1488973.742 892023.7349 1342487.557 1661657.446 1308963.947 1215341.144 1300328.399 779806.3897 1305023.354 1079190.104 2242036.67 0 0 1093740.728 0 0 825222.231 1403996.719 988724.6039 462924.6685 1010994.419 1208394.819 725854.4303 1141957.801 915881.4285 1689088.611 2124524.736 1300117.24 1538989.754 1570144.595 1902073.455 1532468.676 1295815.397 818780.3205 1502927.823 1588823.369 2138224.49 0 1742379.194 796145.9537 1487363.81 1335849.733 1135786.165 1242377.972 1621478.557 1543281.381 1947076.595 1144152.775 1616900.055 1154063.996 1630453.817 1442101.886 1201089.73 1817296.677 1536587.923 858879.3517 518142.9298 1075718.701 0 0 0 0 0 0 0 0 799692.1949 0 952531.7931 925885.4737 1026159.979 1804394.494 850237.1087 1582722.977 1085161.549 697776.6402 2268186.363 1277123.332 1261027.021 993215.4758 638273.9283 1021161.644 767296.1622 1266463.73 611579.4416 1278149.449 1359478.214 1072159.03 1421678.301 1303947.384 2446011.763 1501263.304 1014162.431 1378847.224 1118558.356 1194172.652 0 1545980.128 1302136.155 1337079.187 1517006.5 1333071.389 1208027.415 0 0 0 0 203.7981_33.1 - - - - - 203.7981 33.1 4 203.8888_24.1 1671019.378 9755118.76 2159414.209 2393201.326 1334301.12 1538835.663 2193245.331 2294808.527 1425256.749 1188711.406 1205551.375 1586793.2 1511773.493 1160573.784 2492581.406 1179726.657 2695557.084 3156265.495 2751147.885 1403355.055 1100745.835 1225248.792 1759967.997 1131650.852 1154162.69 1442071.089 2228818.948 1715677.201 2133219.643 1185109.794 2575295.744 1743317.773 1732849.398 1709690.503 1655762.726 1370120.441 1642196.843 1503152.714 1893573.03 1200306.019 1470562.806 1460752.07 1893767.476 1433136.421 1456671.983 1423226.228 4107031.291 1881834.522 0 0 868953.4451 0 5027588.142 3526168.724 0 3633432.43 2306144.378 1374429.061 2339150.73 2534919.495 2358263.829 1576773.558 0 2659310.939 2357525.031 2152240.287 2733052.841 1620095.757 4917078.848 2298679.098 3792238.64 3116900.888 2354042.002 2069323.619 3456433.842 1379255.165 2775649.907 2870358.737 2021264.142 2356320.32 3808533.202 2271152.238 2351481.404 3484850.463 2725178.446 3179559.32 2922845.025 1881249.888 2440433.158 2895743.936 2115763.717 1800228.472 1833507.283 1429400.146 0 0 572891.5168 128164.3068 400650.5048 430564.4159 3519747.588 2882740.597 1153387.412 3285630.293 3034195.799 3862117.778 3450578.953 3300090.796 2715954.371 765628.7764 1678310.116 2936915.125 476680.9671 3273363.943 3954785.049 3541700.045 4030667.268 2798514.478 3673124.494 240509.7501 3594279.95 2859719.838 1881821.452 1551153.411 2371255.624 1124581.505 2545214.735 1139267.105 1891076.669 1797348.381 383649.8254 4119436.493 1446128.003 3653066.788 271417.2949 1977320.105 2745975.003 3483273.436 314786.4198 2938006.191 821582.5927 333363.5093 1139841.868 907864.8198 460418.5925 1525058.628 1402003.106 2212507.096 4916939.274 4001585.322 1336470.477 5755367.216 3194105.383 4416776.656 856198.6958 729354.5766 760473.2582 1827549.721 2755537.629 2692345.868 1471878.453 970618.3489 1054626.351 1051809.453 760997.9195 865151.1385 659389.4481 5502776.932 2781833.822 1048360.342 1066109.98 938447.539 4031938.522 813616.0244 1028848.272 1118376.908 1302817.803 775042.6632 3148524.847 1334654.27 842745.4821 2873650.954 1198258.229 1056277.023 2317148.503 1153446.916 1686278.818 1921965.375 3515448.276 1063207.041 1136104.568 203.8888_24.1 - - - - - 203.8888 24.1 4 204.0032_23.4 6649324.887 5986517.526 7101963.627 7203897.096 810103.4327 858800.1379 324295.8405 0 1306039.514 460677.6826 1743057.879 1317578.726 1414702.617 952486.1848 918124.7632 920032.1324 410671.1309 235555.6784 905783.491 0 1083794.499 547900.5207 401472.4999 405188.5278 858039.2326 630446.22 1108223.306 2072040.061 0 997499.6625 797109.558 1058094.217 1321574.484 928742.1625 184599.3102 1008114.277 419728.6587 384662.804 0 872578.2805 2015978.448 2227919.213 273639.1619 1303896.509 592544.2213 1246690.443 4665776.745 4773255.324 8242089.179 7079518.184 6557164.603 5557379.935 0 0 226607.4029 0 0 0 0 906408.1119 0 379883.3843 946196.652 1603342.419 0 1125151.24 0 382116.7349 762437.7304 1019750.782 0 692831.6633 0 1150941.055 462465.7612 3094796.183 227562.1916 0 718403.5699 1069322.316 0 0 985176.6774 1707628.122 0 899748.3021 965004.2195 503593.3098 173545.4964 1030130.895 0 1316897.792 276762.1965 362421.3375 5052826.702 5452778.975 6700691.154 7788143.148 4708017.682 4352962.355 0 0 569469.8246 538948.6773 1098089.981 0 822915.513 0 0 2765549.332 0 0 0 0 0 937346.4317 0 1583939.348 1260124.518 0 0 0 0 0 923373.0929 94318.83004 0 58603.89856 1537479.552 463319.308 101543.4526 0 1297408.293 0 1636764.572 0 0 0 0 0 425024.4157 140372.6411 4996830.524 4055553.182 6616965.394 6200176.78 4302900.324 4602194.306 0 0 0 0 0 1972797.336 0 0 0 2258768.791 0 961465.8955 2813976.11 0 1219064.359 775008.5442 1412542.753 200711.1872 0 0 0 1118159.824 0 0 0 195720.3761 1411122.109 1935475.619 427882.9501 0 0 0 1071688.776 546729.1316 1350440.482 0 2104837.945 69573.65084 0 4337277.861 4604771.11 6557584.733 6022458.743 204.0032_23.4 C08065;C14713 Butoconazole;24-Dinitroaniline;1-Amino-24-dinitrobenzene M-2H;M+Na-2H Multiple InChIKey=SWLMUYACZKCSHZ-UHFFFAOYSA-N;NA 204.0032 23.4 4;4 204.0231_28.1 0 0 0 0 0 2544272.487 0 920213.7177 3764274.34 678390.2957 3837585.142 2865737.071 4675886.474 2889493.725 1836956.166 4889147.872 0 0 2129072.215 1926333.869 2331809.036 0 2223277.857 3059908.273 3250203.036 3071035.618 2573381.623 3344276.931 2377801.013 2239696.538 2650104.4 1903974.271 2053189.623 3147078.013 1439998.433 4461996.082 3792075.47 1768882.874 1314723.935 3428748.625 3286488.969 3101447.27 2959568.213 2499959.66 2957482.084 1824950.363 0 0 0 0 0 0 0 0 1802773.15 2462519.675 2046687.415 913216.6931 0 1701010.394 2706858.93 2286032.138 4123380.554 1592722.425 2163355.557 2614376.684 0 2589439.376 2694402.419 3699143.837 2587135.141 1423534.905 0 0 2808753.469 1691973.808 1525052.488 2085541.201 2354163.85 3144758.918 2266521.854 2406262.344 3436141.064 3293427.068 2760118.47 6611109.63 2342614.462 1456389.717 953043.4936 2019268.734 1543364.942 2110744.217 0 1517724.257 0 0 0 0 0 0 0 0 2443617.382 2108231.147 4523809.471 2490666.532 2252205.532 555715.1706 1499087.88 4039782.066 3928093.215 721164.7202 3147796.153 0 2851414.663 1760587.246 3592635.74 1880959.867 3299053.311 3368168.084 0 0 2188095.159 2430264.22 1653548.715 3082626.146 2449288.046 2509823.057 4936155.51 3424966.994 1672147.873 2199788.937 2030943.836 0 2287035.815 1449271.133 1283617.645 1591568.365 0 1420059.348 0 0 0 0 0 0 0 0 0 0 2311413.296 1665287.098 0 1578093.781 1877160.789 2401189.957 2141816.651 1674852.613 2928273.078 3345671.897 1648534.815 5067992.747 3009312.251 1857510.59 2064347.742 3311431.783 3052687.62 0 0 3286428.866 1256982.829 3295719.979 421112.5774 1919729.019 3146734.744 1825560.673 2134886.433 3230419.033 1354135.322 2051234.279 2864542.491 1463070.865 2209879.473 2366166.628 4773943.89 0 0 0 0 0 3829629.592 204.0231_28.1 C05533 Oxaloglutarate M_[-0] Unique NA 204.0231 28.1 2 204.0325_42.2 0 0 0 0 322377.5086 446451.3517 0 538970.168 3119467.865 1054344.33 3023977.55 4438393.055 3543275.578 1353493.368 1848538.378 2166569.421 1765891.834 1158598.791 0 594977.1395 1688425.718 0 0 3383193.123 1030301.058 839345.111 1415651.28 1829028.487 0 1894363.585 4900443.78 2772452.848 3012190.737 1201306.658 1111851.534 2152545.503 4933002.568 1194497.852 219372.0581 1121794.474 675631.9393 1896723.878 1812465.411 1142930.715 855673.0814 797767.5741 0 0 0 0 0 0 281769.022 317611.8394 2106855.647 696201.2167 1446251.521 1167224.222 1016920.424 3543514.021 217179.1027 944963.1363 861979.469 262013.5885 230602.4786 213240.6215 808891.8105 431146.9519 1262487.977 2630359.978 315894.2199 1082503.148 843980.2532 176838.6189 4871450.575 454600.9715 1128876.675 912772.7338 1540680.284 1452216.162 414302.0174 551274.7819 2922158.391 4128923.009 683702.2431 5478298.659 1828295.924 490173.3573 894065.3144 4407944.933 279426.747 2467614.371 975935.0086 683828.2979 0 0 0 0 0 0 347276.0114 336219.9111 2672982.693 1082032.953 2051721.636 319757.4655 581232.7168 528520.0638 538803.6793 7818876.025 1184120.371 720579.6008 4396589.919 429189.0756 839319.7914 453259.3782 638638.9478 1399041.544 914249.7615 1387137.527 567354.5329 0 902297.9003 843670.0817 2909805.833 1581137.006 746151.569 1469885.587 2429927.989 4711525.862 1526398.851 1329703.358 1040573.014 691903.7248 3004104.845 641882.5455 594862.602 572005.8548 682771.8519 406791.2095 478857.1889 769803.5005 0 0 0 0 0 0 0 0 2039442.926 0 0 1143440.515 1480424.011 484955.4351 1189661.963 1752820.116 1312158.528 2270878.248 1929054.658 4016969.059 4393445.442 1740981.923 232896.6088 5421684.85 802782.7564 0 0 2109555.429 1510022.889 693091.385 867908.0927 2236778.674 4012695.476 3200452.186 1349301.652 752685.9522 1788130.492 1982988.353 1202604.33 1594101.892 1603823.375 1302486.824 1114778.942 1020633.401 1104694.02 0 0 0 0 204.0325_42.2 C00919 Choline sulfate M+Na-2H Unique NA 204.0325 42.2 4 204.0503_19.8 0 0 0 0 0 0 0 0 0 180092.952 153821.7352 501424.4601 241991.8514 0 41320.72852 141026.0344 0 0 0 0 419990.349 51469.19674 0 0 581271.0604 0 0 30900.71659 0 178892.9965 0 20659.50281 261411.6889 0 0 0 415754.3309 0 0 0 0 136066.5371 0 0 600785.8744 541078.1288 0 0 0 0 0 0 0 0 0 0 0 0 0 108463.492 0 111436.6315 134141.5143 121483.9012 0 269849.1106 0 0 0 0 0 0 0 0 126609.8767 0 0 0 0 124537.8082 0 0 118929.683 152667.3572 0 143358.8341 121986.0455 0 0 113303.2295 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25184.84389 0 0 0 0 968694.7602 242178.8839 0 148883.1028 0 0 0 0 0 0 0 0 0 0 0 226386.1887 57844.85443 0 0 275452.6665 235543.6408 0 0 104722.996 0 198776.8237 0 0 0 0 0 0 114600.7826 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94759.72002 0 0 247957.3133 0 0 340114.0299 0 0 0 103549.1867 0 0 0 122577.5876 0 702723.0037 0 0 0 0 0 0 0 109752.4028 413120.5051 0 0 0 0 0 65963.18586 204.0503_19.8 C00248 Lipoamide;Thioctic acid amide M-H Unique InChIKey=FCCDDURTIIUXBY-UHFFFAOYSA-N 204.0503 19.8 3 204.0528_47.9 1762517.479 0 0 368032.1676 7871829.274 5383019.057 965756.3758 659462.9471 2603658.419 1892149.561 1490522.15 597509.852 1276459.704 2505890.245 882232.1686 1164466.238 777766.5892 754506.7518 1499005.826 1862402.394 2831108.06 2739037.277 2299502.617 1869227.812 4362473.237 4302613.296 1073700.144 1254306.519 1580165.13 1535110.098 1449506.988 1199828.484 1150001.138 1391939.713 1558898.691 1774386.468 1762272.757 1657609.878 1682416.423 1738369.912 1176443.583 2104509.768 1762383.079 1706156.367 4804263.707 4763405.795 0 0 0 0 5579520.272 6792288.282 2632765.995 2373342.661 1967557.41 1069366.229 983556.2372 731146.7875 760527.613 920195.3397 832401.1914 1236230.548 2386264.98 1329003.16 1389375.993 716097.6953 1239684.254 1241997.679 1078161.516 995961.6498 830286.5764 1545368.2 2054727.853 3118640.77 1036411.096 1129111.414 911512.438 973203.6605 2081955.616 1449883.228 1694684.993 848137.7388 2371565.53 1076051.83 1441387.964 1154535.1 1018520.829 840045.3521 1389940.219 1951876.069 1409046.349 1808546.577 4544722.991 4776649.429 5453890.782 5817541.796 0 403037.0702 1277605.274 748990.8808 2083044.69 1682125.737 934296.2957 724936.8353 767231.3676 1212460.065 1250872.875 581803.8968 989040.5339 3868567.091 1360132.711 673020.5129 3009255.88 1579670.09 2404130.892 1311442.705 963024.9978 1846119.067 3108891.347 1944120.962 3101545.643 1750574.193 1545451.449 897148.3123 888649.093 1140174.583 2389929.425 1638256.511 1803616.094 2249368.687 2527495.066 2045730.384 4175783.183 1578724.156 2338455.771 1710333.123 827460.8169 1895906.287 5413391.74 3287736.393 5471464.152 5274667.428 1492406.539 737766.0321 3751599.895 0 0 0 787637.2383 885319.8531 2251620.171 0 2078655.181 1617593.836 3192068.536 2070383.038 2090360.662 2183609.313 639144.6544 969097.4466 2171485.221 3265282.187 3183241 2667028.44 3395040.814 3001336.478 967842.9928 1867569.575 532157.8295 2522418.788 2447639.479 2127931.393 2057326.712 2250933.503 4019946.541 2769748.149 3168002.577 1676934.366 2731700.285 2952880.044 4223827.185 2325524.162 2047939.652 3837717.962 3147046.359 4612135.029 3970806.652 0 0 0 0 204.0528_47.9 C00248 Lipoamide;Thioctic acid amide M-H Unique InChIKey=FCCDDURTIIUXBY-UHFFFAOYSA-N 204.0528 47.9 3 204.0529_113.6 0 0 0 131558.6631 0 0 0 431724.7507 0 0 1791864.219 550695.7756 1029771.475 0 600443.447 1240896.582 867099.8513 619881.2494 655350.4125 276559.028 1360450.179 893271.811 0 0 0 0 730352.714 973238.0748 608101.4373 0 0 0 709908.131 875997.9479 864283.9691 900148.3597 667364.0067 639503.5445 0 390865.1355 517808.5985 924403.5114 502856.0128 0 0 0 0 0 0 0 594822.0782 612646.6192 1795819.097 1808351.722 455742.4565 234565.3423 0 281238.8147 537584.818 1059972.712 662125.1651 650170.2303 722121.4842 608773.4126 0 516253.5933 347362.8322 353054.0746 301041.9873 282374.603 436614.9253 0 940135.8858 0 585975.8683 784628.565 903778.8154 311589.3738 698987.9416 697707.9587 346336.8414 376901.9838 0 610577.7806 575078.3602 322082.0894 229636.7592 342696.2139 806144.7597 1091729.225 250343.8243 286067.1678 0 0 583398.1346 454942.8943 0 140441.633 213268.1177 124820.5467 494691.7036 0 349610.2543 0 445216.6576 412227.4926 654496.6165 559472.4123 1045887.382 666122.2043 318402.4916 955079.5713 1247853.466 875118.3808 438084.7203 714476.9524 95801.96287 913919.2519 1114991.076 0 179151.5355 0 0 328042.3933 611516.7276 1029000.448 306116.7884 316982.1951 1110709.224 601458.3705 817388.1332 332309.8088 1128091.146 652886.077 731474.2352 602203.5219 260752.1382 643226.0041 1499025.251 1603170.44 0 0 81522.66327 170447.226 59813.99868 0 139345.3377 0 0 0 508962.1254 377897.8893 574123.8977 537298.1684 0 1470333.491 0 793327.7279 162739.416 788587.7701 0 1091236.787 627831.2369 0 372560.5531 0 664509.152 314352.8915 0 0 1248800.281 1415642.584 412725.1558 0 0 0 286716.8507 1115934.187 746099.0092 429664.199 1896085.48 1052303.85 0 0 0 0 0 131242.561 0 0 0 204.0529_113.6 C00248 Lipoamide;Thioctic acid amide M-H Unique InChIKey=FCCDDURTIIUXBY-UHFFFAOYSA-N 204.0529 113.6 3 204.0657_55.7 9935897.077 10745600.7 11139375.93 10761071.07 0 0 255664.1514 0 1672634.549 302892.9887 0 0 210788.146 1744123.481 651885.1059 168560.9468 0 0 199249.7754 0 0 555679.7414 0 3093339.173 0 0 905945.9352 470697.0508 0 0 132477.9334 0 0 543704.4824 0 433826.4956 0 569487.4292 1155415.763 0 10645672.67 0 856428.4662 0 0 0 9730794.82 10449519.29 12531764.41 11364387.38 13598926.29 13114220.01 0 0 1796904.808 0 0 133004.2223 0 0 997131.7822 1573441.789 6283112.027 3288732.622 0 2109317.758 0 768689.9646 1026601.13 0 250483.5929 2183968.529 0 0 288039.0355 2849130.405 323683.7837 666250.1441 0 347600.2074 0 0 0 877934.7887 0 0 2101163.629 138874.0682 1475122.296 101155.2444 0 0 0 0 10459288.98 11049335.56 9258001.061 12890722.64 11877899.14 12058046.83 0 0 0 0 210167.6383 1486159.254 671200.9537 474557.2976 0 4182222.345 0 0 250684.3989 0 198617.5351 0 0 0 1662250.364 0 0 0 1074250.314 0 1684056.978 354093.3117 0 408097.887 1514651.211 1416865.223 234919.418 0 374350.6627 0 5060024.422 533790.38 411021.0257 412620.5178 0 371162.5888 0 0 10361378.5 10228070.2 11215352.06 10383632.73 10734944.72 11281357.63 0 0 0 0 0 0 0 215802.4126 0 38407.2658 820745.5942 12096.49571 367669.7482 0 0 429047.7992 1186545.914 0 0 0 0 839620.1876 0 561191.3081 0 0 0 2316003.637 0 92160.81028 208708.2857 0 0 0 0 1003265.412 3958617.751 0 0 9144485.464 10165949.9 9959206.406 11026043.8 204.0657_55.7 C02043;C05660;C09961;C10741 Indolelactate;5-Methoxyindoleacetate;5-Methoxyindoleacetic acid;Gentianamine;Swietenidin B M-H;M-H;M-H;M-H Multiple InChIKey=XGILAAMKEQUXLS-UHFFFAOYSA-N;InChIKey=COCNDHOPIHDTHK-UHFFFAOYSA-N;NA;NA 204.0657 55.7 3;3;3;3 204.0856_25.1 5906505.77 8654948.014 7150473.741 6569676.553 0 0 0 0 890072.6395 586234.5779 0 919772.3932 897978.2087 0 1257810.545 0 0 0 0 0 791841.3938 0 0 736962.7898 0 0 0 0 0 0 580229.3829 739296.8075 630383.6301 0 0 667322.9045 1605236.659 569423.1011 804277.8335 0 0 0 0 0 0 0 7345419.983 7075739.296 9343177.41 7544459.683 6719548.214 7196669.428 0 0 0 0 0 0 0 208164.0412 383106.989 0 202657.448 0 0 0 0 0 274107.9212 0 0 0 0 0 237183.8406 0 0 0 0 1175914.257 0 0 0 870335.8756 0 485183.4691 0 0 0 0 0 0 0 0 6162328.672 6738649.611 7218330.454 6974206.866 6557927.637 7000632.827 0 0 0 0 205276.5209 0 0 0 0 819038.8558 0 0 0 0 0 0 0 0 57902.84018 0 0 0 421149.1818 0 966567.6216 0 0 0 186540.4083 222603.2463 0 0 548763.8108 0 1174686.221 0 0 0 0 0 0 0 6726360.983 6041027.154 7807930.116 6759547.379 5506924.142 5378811.37 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 5448654.957 5582241.043 7175904.416 4828983.545 204.0856_25.1 C00806 Tryptophan;alpha-Amino-beta-(3-indolyl)-propionic acid M_[-0] Unique InChIKey=CBUUWFVFZSZOAK-UFBFGSQYSA-N 204.0856 25.1 1 204.7778_287.3 1173857.305 881179.4742 385217.7054 451058.1066 364742.9771 344035.6044 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273322.7617 294236.0902 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1531853.849 234352.0422 1175700.836 1050495.808 711817.3163 1957987.737 533426.6925 524356.9398 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 401665.5002 379554.4978 0 0 297418.536 271967.0587 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 574147.6843 520498.8363 0 1371608.787 508891.5907 477343.756 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 0 0 0 0 0 0 0 0 0 0 0 0 597969.0663 549352.627 259488.6944 1447052.395 204.7778_287.3 - - - - - 204.7778 287.3 4 204.8244_30.2 3216497.087 2586809.223 1975776.761 893694.1515 2192057.384 0 927609.5497 760887.1001 3362250.198 1036323.192 758605.6312 0 2949699.604 1460255.492 679337.8573 0 1235479.27 766177.9744 2539831.423 513465.9983 2147063.694 0 959844.1233 0 1230070.895 0 1928897.136 3123725.382 242699.3936 325084.2817 750830.2388 2744622.761 377045.5475 1902942.657 0 3323120.971 1288346.527 1479802.068 2591527.024 0 2839511.278 0 0 463332.5616 0 1725696.178 1456875.805 631809.918 1419201.163 1853710.888 3393752.928 3572480.805 1310099.079 968262.3227 2304990.518 995307.4339 918919.8989 881282.8706 462401.8099 946548.3997 1700334.175 1808660.65 0 1854595.1 1016950.532 538138.4163 745842.2856 3468606.783 2462398.023 1062331.894 514266.901 1053342.29 675373.7094 724745.3392 799359.7055 1740604.488 887432.9218 471677.6321 1406881.521 1752343.106 2582594.542 1325971.074 1993173.868 3293883.412 1745524.602 716422.3624 2156272.525 2067387.747 698988.9423 3164197.867 2184411.766 2355329.961 2758263.457 1658044.268 2246349.637 2440070.774 898476.4365 1318904.519 2586144.285 2696930.638 303835.1381 700183.644 0 1436648.142 1722975.01 911752.1412 0 717558.3162 2621956.008 0 2902949.601 1117373.945 345467.9526 3578230.667 1497063.569 1699912.867 1644674.689 3316679.974 4919471.282 0 0 1318928.982 698175.6483 1948365.951 1935518.315 2695527.015 1510970.296 735667.2801 0 2375804.678 945138.3591 2557166.489 328474.1994 895572.2346 139948.7276 0 2555418.743 1637824.316 0 0 0 0 0 1640641.43 1839561.281 1149637.41 1979394.801 1457830.814 1220797.538 633543.7991 0 2130601.278 869271.4379 169815.2493 0 449879.0728 0 0 0 0 0 0 0 0 0 0 0 512473.3007 0 0 0 0 0 0 0 1356329.796 0 0 623781.0969 1240327.389 0 2406104.65 0 0 0 0 0 1545814.602 2098642.743 2604697.214 0 204.8244_30.2 - - - - - 204.8244 30.2 4 204.9041_41.8 0 0 0 0 1463473.178 1566017.789 659831.629 786567.5719 1214969.485 1520151.793 1896105.95 1712527.653 833490.269 1208545.381 708611.2203 1690711.807 385974.9687 286725.1658 778021.7019 1113528.212 1069453.209 3211004 722403.0826 2173826.451 1721442.823 1631814.601 1062650.68 1096638.485 1779427.55 397794.6096 1713898.398 1144433.613 2610829.236 621418.5563 1051813.475 2708418.834 2014873.166 3470357.318 1389408.294 2313855.434 2645031.726 3514088.367 1164208.547 950284.5029 1368992.597 1470455.921 0 0 0 46895.49647 42715.53024 37246.41376 541920.0802 616289.666 1537258.672 243381.0436 759595.5837 530079.0246 879505.1512 3262637.694 880595.0657 1619695.599 1108146.591 2928975.48 1654142.513 1497144.355 779983.2841 1430012.909 2134732.94 1942180.497 1050836.52 3919750.625 456792.1428 366361.4983 991526.8801 1571963.265 1598309.443 1572177.301 1580821.476 1245522.873 2108944.622 2303768.353 1849092.237 2066983.294 961339.0573 2397802.319 1589065.662 825166.5389 1280996.705 2314841.687 1327644.817 1997791.561 1223012.647 1329966.957 0 250234.9434 0 0 0 0 727853.7499 804257.677 1878054.269 1250686.665 1806457.093 1237928.664 1741269.707 1843058.977 3071958.837 2218763.56 4504550.924 759727.0422 2409592.784 2024751.546 595700.2787 686157.7441 2004607.167 1327987.442 823347.31 1768094.273 550033.1871 493057.5801 892884.7323 1520918.263 908969.9981 446704.0354 1596738.369 373817.2429 1006224.494 1757819.976 2516701.177 604905.224 703645.9163 1216166.641 1843799.51 1987224.391 1272964.615 1155124.421 1120751.239 203577.2697 2143980.041 2145745.714 0 0 0 158834.2691 628232.1858 190296.0094 469824.6002 438962.4228 1082772.854 359509.1588 548730.8811 640120.1784 1498240.925 1795373.784 1090146.534 349554.1424 719669.902 1497988.239 1164105.38 3759128.526 1806740.138 1834796.285 1355309.254 1125824.13 1277246.144 509752.8518 492532.3417 3241920.089 1838708.765 1095411.719 740686.7622 1323195.37 2963729.64 2342642.459 2153501.687 1055418.405 1221042.309 1946088.049 1570398.812 2196956.58 2356155.513 1619707.483 2660431.684 1688300.145 1675004.597 158123.8719 156190.7067 0 333046.6773 204.9041_41.8 - - - - - 204.9041 41.8 4 204.9246_20.5 352214.8918 0 0 0 0 0 68072.87153 83946.33429 890771.2764 63403.62127 312775.6976 0 375857.9252 91722.31412 76448.17079 843888.0693 81117.68265 66210.82193 391866.2414 74191.89405 87464.29482 69737.41517 67128.50527 64785.63982 18146.24145 2001249.081 50049.07895 63030.06032 65863.15911 72696.34227 81295.83041 62290.26315 268927.2808 71766.88705 81747.87055 703013.3436 67739.07337 70375.71259 72069.55513 64873.01332 80102.42352 844142.4727 84452.52507 1021102.454 0 0 0 0 0 1395434.271 2588835.439 642753.3163 87914.10262 110877.365 92691.5523 96936.12521 86911.35685 99720.76174 88770.85475 102729.7674 100256.3279 114730.0602 132491.723 113967.4356 92121.40873 132774.8738 92474.86701 89663.33691 109284.8818 105814.8435 106179.0592 122821.5655 104444.8085 92984.30796 75234.93941 164394.7905 98121.36303 101469.2276 150387.4694 103830.8668 100730.0388 89128.53916 139187.8364 95568.01115 100756.9324 2350392.675 93417.29436 118126.3333 103445.5205 101680.15 110864.6866 88572.22657 89246.10246 623514.0443 72229.77565 0 1054597.909 943184.1104 240425.3973 104253.8432 136728.162 130177.8369 147301.1179 148262.0283 148254.0453 142935.2149 137709.2402 164316.8375 131722.7725 1303467.54 128703.9087 153986.315 147322.9663 139214.6806 126555.6205 158790.0269 137235.2975 117556.5914 145518.3707 142854.9639 175701.5463 141383.1365 125625.3819 131441.6841 150425.0222 186276.1828 109847.8797 124736.3192 157546.3474 1108003.568 197834.8386 142459.1713 2002190.597 142373.4583 153427.0795 138126.4611 148350.2624 156099.3096 131445.8857 153649.7653 153188.8476 140430.6293 988893.1112 142330.6018 0 0 1852415.119 0 138177.6674 110427.5031 116640.9699 116126.1497 102138.6772 106401.9433 95879.49766 104026.1411 114360.0611 97616.89761 126407.7364 102864.7219 905396.2707 104107.4783 364658.2014 108533.734 96688.14053 95261.90258 99458.964 111943.5903 113768.6326 91304.43904 109861.2955 115490.9 110749.0687 1292281.285 112555.1954 581756.9017 908875.169 113236.1578 155490.1911 118698.3591 120975.8001 113576.3238 103684.3989 92090.69843 1130740.922 95282.3945 275942.985 53596.46041 0 0 127772.4986 204.9246_20.5 - - - - - 204.9246 20.5 4 204.9408_22.5 7332377.491 17638164.22 4132510.953 4000140.961 8207290.304 7369813.262 2935896.016 13061704.42 6197955.185 8255825.263 15503154.02 11887648.97 6671995.23 8152898.567 11733207.83 26057420.18 28767709.84 13335566.7 15561557.34 10355478.78 19160597.44 9824200.693 5717806.297 7149380.941 8097752.424 7279872.365 4471182.152 15162265.49 11615269.58 5580967.671 5451209.796 5963964.408 13776125.35 11586519.61 8962169.099 3890738.35 11579174.58 8882295.592 4613158.607 4714783.266 6935924.792 8837518.066 20223449.78 10846084.48 7128532.573 7035378.596 4370850.888 3788828.851 19884914.14 24508544.68 5394161.172 5246342.028 5490780.674 4801395.567 9538868.802 24307821.71 14097877.59 8434685.509 8770562.347 13465928.76 9792062.566 6641678.133 14795424.79 9975348.827 8824006.768 5952506.134 6932842.52 11644590.32 8274997.014 7215687.535 4746758.968 8507896.523 4415498.329 4074182.818 5495500.363 16911400.67 10569805.68 6067119.962 7163024.054 5770776.99 6811635.289 7399877.971 12513311.36 8608067.366 12973589.32 9499422.085 7303818.813 5342371.91 7728356.635 11568960.22 10450376.16 24759049.74 10561082.56 10167256.08 5110091.979 4701825.919 24585682.87 12340015.63 5513092.6 5821181.53 5732135.987 5635584.48 10739729.91 7546329.871 9236554.985 6048120.889 6767806.839 6606464.656 7756816.792 7982391.363 18984958.85 14523725.53 7504631.703 17002737.18 6701071.061 10330191.58 11447304.51 8633534.768 7616355.246 8598016.627 5905245.784 5432577.29 8249699.49 10052984.23 36134987.66 20668303.35 6127394.403 9866823.198 13739237.52 28627323.52 9045641.077 11525137.02 10401650.79 6113651.991 9340831.462 7306707.512 9825725.882 7868548.254 9084073.901 7384881.772 7401797.471 7461210.413 5964500.841 5553089.671 12499194.44 12569101.45 4516909.259 4600700.517 4762533.11 3997480.202 11759725.95 3798995.5 4669855.349 4687488.014 8200662.25 6735150.186 4234715.233 11838627.58 23079554.52 9419566.455 9000417.907 14246028.24 9593367.373 11149241.17 8759422.469 9650689.352 16087416.39 4163528.702 4659346.813 11517816.67 33505027.08 8248188.35 7753593.152 19040741.75 16222600.02 8440890.274 16762869.7 9755993.338 10944584.91 16643676.83 8442827.872 10033529.75 9966443.12 8853608.286 7672989.176 7562299.099 7624083.191 4277350.897 4422418.829 13006193.77 12020000.02 204.9408_22.5 - - - - - 204.9408 22.5 4 204.9454_39.3 4100733.702 3101312.236 3968126.832 3802930.526 0 0 0 0 0 0 0 0 4226977.385 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3096403.789 3470546.714 3576298.931 1792606.132 4196016.374 4033095.713 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 0 0 3917934.668 4297405.043 2097267.821 2700937.837 3657968.776 3505367.617 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 3904051.445 3432723.19 2619397.129 2538988.969 3468767.061 3531156.952 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 0 0 0 3693382.555 3610840.171 2976726.18 5059311.12 204.9454_39.3 C07516;C07518;C18303;C18308 Enflurane;Isoflurane;35-Dichloro-2-methylmuconate;35-Dichloro-2-methylmuconolactone M+Na-2H;M+Na-2H;M-H2O-H;M-H2O-H Multiple InChIKey=JPGQOUSTVILISH-UHFFFAOYSA-N;InChIKey=PIWKPBJCKXDKJR-UHFFFAOYSA-N;NA;NA 204.9454 39.3 4;4;4;4 204.9802_34.2 13051979.37 12064461.28 9848287.922 9582730.007 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 7972705.99 8398282.833 14109868.68 10424253.17 13127041.97 12530251.7 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 932578.913 0 0 0 0 0 0 0 0 0 0 0 0 11932235.4 13297259.48 10712914.48 13020502.98 11489318.81 11236661.07 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 11649698.36 11081852.95 12186109.97 13084189.27 11296228.36 11042899.53 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 2766956.723 0 0 0 0 0 0 0 0 0 10790767.62 11009067.8 13574963.04 14613086.03 204.9802_34.2 C16613 6-Thiourate;6-Thiouric acid M+Na-2H Unique InChIKey=SXHQUGJSTGOXMD-UHFFFAOYSA-N 204.9802 34.2 4 204.9933_20.6 4213885.35 1779962.285 910812.2259 960716.2325 1390040.552 0 0 45569.56782 383047.3627 0 0 0 185110.8179 628083.6008 0 0 93291.38725 0 0 0 0 49688.54322 0 162382.2467 0 0 95951.602 62638.77583 0 0 24646.80188 0 201923.2371 319592.9141 0 471184.9456 0 0 0 0 0 0 0 0 21213.97724 0 854966.8716 692902.7576 1097433.151 2704394.5 2368948.533 1887009.068 21487.31938 17814.17558 23391.19842 0 101006.1473 681131.1811 11507.25917 217086.285 0 0 63722.04668 33461.5652 0 0 134458.814 0 98127.83665 0 39278.39089 0 28697.97799 0 78844.16997 224152.5208 44012.89059 4126.134214 3082.02787 26581.01602 54888.91378 12071.08336 0 206291.0981 7327.451524 149986.4713 0 82117.5296 0 0 8198.047484 24298.99933 56385.22945 60523.09696 2090511.381 1743041.448 2609698.418 908681.0854 689219.7906 666344.3955 114964.5355 132823.8028 174483.755 133667.7683 1822137.27 121509.3342 120919.733 120764.7651 104207.3642 297114.2431 411309.5944 215460.809 413057.6149 122596.143 5650130.191 114476.5897 109298.4911 119831.7947 127771.7568 116626.0361 118480.4559 105079.5673 117366.9908 112885.7961 211136.8414 129791.3102 106776.9861 147435.294 318062.7042 244118.1357 126809.1934 135375.8044 180059.4392 123694.6987 291557.5346 105020.4942 116094.0396 110711.9525 283903.5629 130234.9794 123542.6675 120272.3013 646429.8825 585973.4004 766599.4069 1310224.84 1022327.695 1006968.086 0 0 0 0 10904.29258 0 79475.95951 0 0 0 0 0 0 0 673184.0791 0 0 76976.10355 0 0 0 0 0 0 41906.83752 0 0 0 0 2834190.898 0 0 211456.2629 0 0 0 0 0 0 922853.6398 885355.8004 1819415.406 2896823.546 204.9933_20.6 - - - - - 204.9933 20.6 4 205.0165_23.4 4258973.652 756570.6464 1338335.17 1197960.104 4766716.416 4901617.953 3412931.29 4236987.576 7246630.513 5196681.065 6124602.819 15871169.29 33008162.41 5047641.177 4624249.841 10272665.24 8003432.176 3182316.99 4444761.859 6159192.44 6228947.584 5672393.248 14907315.69 7609491.326 4806212.956 4528951.044 14121747.81 6570805.687 8663626.573 7245577.792 8927201.565 5190168.129 7984150.974 8742478.464 6012327.969 12116685.15 12449218.31 16157435.37 6554682.957 7726985.814 10335154.75 10828105.24 4416904.697 7065235.248 4522720.794 4674187.824 1498558.36 1449959.191 1164525.069 3002719.191 3206203.691 3317742.526 4500707.155 4926499.656 6046581.302 5245491.127 6918313.633 5856276.575 6501765.08 15998561.09 6049027.781 7324473.033 10654052.86 6779493.48 6687712.721 5931742.8 4858186.623 8260011.645 7443474.757 11308843.22 6167275.991 5951622.194 4640953.863 4495348.738 7476481.19 6727103.898 5618875.756 6240700.537 5110429.699 6838495.2 7160585.158 5419239.294 7414079.212 16360855.18 5915043.279 38829099.33 7312071.159 5865156.263 5725905.4 7481999.027 5311998.41 6811800.353 5783315.964 5498294.46 3153505.328 2970824.129 2890317.109 2475728.402 2019065.605 2254683.702 3555238.242 2581753.163 6107362.096 4456771.794 24508257.48 4706231.978 7658012.095 5303406.939 5629219.049 7716164.106 15748102.27 5085524.428 5961769.705 5359757.406 6126351.403 5363703.707 5647696.505 6226407.54 7177455.99 6733518.513 3177315.348 3223352.893 8815228.566 8412719.006 17935968.43 6695866.941 8486035.468 5576545.922 17986256.87 22152517.08 6340908.038 7603104.117 11341008.76 4960046.36 21755335.92 4522135.92 5551803.819 7237807.871 5253626.05 5140215.587 4486779.263 4709480.301 2227310.071 2260109.784 1747302.778 394953.697 984936.8407 1168475.046 2614842.786 2263690.28 4075072.194 3170530.075 3977220.782 3483773.945 7496534.226 6409414.56 6740571.963 18147083.59 8097070.866 16021875.23 6984691.379 11136900.1 6051213.071 7846400.842 8840883.977 9858711.202 5308245.047 2245907.785 1564824.477 7276674.448 8134590.685 17349746.85 4453823.872 8372990.83 16712879.18 12736855.5 7142336.054 6847577.988 15743178.76 7141219.009 22829968.11 11516384.31 6666235.635 7244344.162 13597981.52 4474165.689 4117821.931 1066475.101 974503.212 643686.0779 6668016.033 205.0165_23.4 - - - - - 205.0165 23.4 4 205.0343_125.5 530960.4454 251964.7006 409228.3522 341500.5602 596608.4254 385566.179 187008.9322 380997.0155 496910.2197 0 0 0 0 455565.1057 0 0 434183.5993 1151467.034 0 610098.6069 246085.2148 587948.0648 331945.4311 204513.2597 1108676.9 863829.3116 264110.2896 0 209652.4196 0 0 205566.2155 0 582930.7794 490621.3077 0 0 0 167458.2685 0 847129.3112 0 745804.0679 594120.0952 526647.1732 908781.0746 439605.3177 405576.8796 521406.3376 517308.9186 284843.9961 478509.7333 461012.2576 570227.8074 0 712691.8746 863203.616 813777.5951 746011.5671 704508.9092 250000.0219 542829.9513 675239.7199 1279767.418 680266.6732 695591.4494 515145.0425 269079.2291 494494.8878 493355.1079 417243.5688 986919.4496 314392.3952 362223.5477 575190.0561 474210.2158 0 217707.3667 293566.9502 0 599396.6066 328094.4605 859992.1149 590451.8925 270199.5977 620713.61 1005941.795 430753.8734 233307.4312 875441.7904 375861.3006 456899.2067 475991.3548 585337.294 355976.6201 393458.9702 439194.8726 418402.4235 231349.1175 246365.2976 425556.9228 364664.9708 655670.7898 480290.5514 691275.1367 441181.7004 295281.4733 529273.3111 88630.01502 1522819.315 573785.6019 536753.3762 0 422525.0656 472926.5611 490573.5044 298439.1444 430926.9711 554800.221 492035.172 319310.3429 296281.4257 316985.6672 385513.1133 0 473410.3385 341576.8237 301448.7407 722846.6802 0 811999.6596 672314.0043 761843.8292 519738.4839 1519946.465 560602.3697 511726.9394 659826.4257 621487.1663 444825.7328 476602.7923 696612.1912 344183.3384 596223.8098 256197.8646 332550.118 243901.2314 252519.7156 488621.369 160458.8649 734220.9916 461951.3465 152182.9458 299337.7278 673257.7 583384.4169 850294.0523 557616.9518 480646.563 803855.56 0 608922.7232 886997.7909 389848.8233 992169.3822 939096.4285 359366.0044 468388.9111 215231.7393 898324.7294 423350.595 611017.2194 530281.7429 684963.5718 411592.5173 0 814155.9763 522812.9635 761669.6067 470903.4015 382368.7033 0 366935.2853 541070.1972 518570.3964 588629.2606 361616.5319 185651.8687 391597.2349 201752.0373 368214.8206 205.0343_125.5 C00725;C01251;C02225;C04593;C05662;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;(R)-Lipoate;(R)-Lipoic acid;(R)-()-Lipoate;R-()-Lipoic acid;12-Dithiolane-3R-pentanoic acid M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=AGBQKNBQESQNJD-JLDDOWRYNA-N;InChIKey=XKJVEVRQMLKSMO-SSDOTTSWSA-N;NA;InChIKey=HHKPKXCSHMJWCF-UHFFFAOYSA-N;NA;NA 205.0343 125.5 3;3;3;3;3;3 205.0384_199.2 131417.6468 143047.3556 84971.84243 73059.17368 403362.1513 374404.729 417326.5657 350069.1759 288190.1719 413411.9531 423796.9821 499856.3435 394579.5116 508032.9679 545831.3117 535651.0563 487477.9938 497100.6349 480276.2635 513378.5614 489887.1624 514389.5416 467953.4748 397859.8989 666112.7506 531859.1646 646807.6114 652125.9973 732106.5584 241636.2529 619537.7814 576161.5764 624767.9571 441570.0424 451747.4338 613264.5491 662967.2562 620119.453 707986.8052 784169.4603 649772.3896 755611.1317 761408.6591 745421.998 728032.566 937450.9535 292075.5721 334940.8455 170297.1379 267712.9613 0 151504.0723 479319.0211 572156.147 343941.1411 908308.4063 910691.0434 642336.6848 734345.6237 529415.3828 821019.1102 672593.2326 857911.3896 712533.8545 655312.6105 583553.3145 524197.2073 511628.9781 508248.6358 568530.3765 405639.7981 508313.2446 413122.0546 490232.5819 296485.4253 414830.6701 496289.6061 420008.5451 555331.8381 443075.8151 513118.1796 507620.2457 502686.5196 494712.9801 501631.4553 576906.495 662152.1904 539854.2927 594989.29 488585.1635 502216.1332 490714.0563 536127.0245 570754.37 293078.8556 141668.1782 468477.7453 307081.7482 195071.4341 127025.8436 194585.7433 364883.8122 569771.5023 586345.4238 492789.1249 682906.1422 586636.7637 568709.4732 576336.909 519313.3678 725880.0861 515737.4594 368215.383 649119.2912 654736.4442 605337.3547 514744.4417 657819.9472 631921.6561 652613.132 556885.7726 462522.6002 607337.1924 603538.5824 320386.3955 438631.6077 593949.3584 281269.255 412593.8017 311942.0143 680858.183 594023.9653 143605.7336 398556.1416 587235.484 677858.6128 677309.8791 740526.5385 665804.0039 410579.4156 687752.233 416149.9393 433884.744 408731.4028 315391.837 73688.73787 145844.0928 129171.6938 280696.6574 311197.8416 427069.1361 419081.3836 577940.1281 555078.5475 387289.8427 625362.3038 468639.8465 374491.1967 391025.2899 391055.9914 601288.4615 332978.6106 707801.1672 473220.6278 433653.8603 447572.3655 566915.909 540057.4714 596868.0432 661506.8986 798710.6608 620039.3214 456844.2151 639403.913 565212.4234 485836.5553 779823.8797 505887.9064 469107.2245 756769.7441 623153.585 612193.4515 872923.9096 545280.3014 632882.9763 625706.2797 793663.3956 532287.6101 419405.3887 360265.3786 366925.2172 205.0384_199.2 C18737;C19482 Fuberidazole;N-Nitrosoguvacoline M+Na-2H;M+Cl Multiple NA;NA 205.0384 199.2 4;4 205.0384_47.4 381566.3389 323227.2501 227878.9275 350745.7874 717285.9634 605076.6981 650154.878 47509.20503 538839.1184 168142.8541 512590.9697 551985.7448 734540.6685 1010306.585 50587.91195 394541.1267 622289.8962 515249.6265 208407.7527 229017.8775 529865.5981 110286.2141 596047.5585 663790.7327 896870.9283 1328387.15 556057.0206 400514.2498 470750.8833 666920.6315 868325.5097 698844.7137 775564.1753 332773.8427 120100.9414 536030.7599 650101.7491 848010.0841 795805.1653 1082523.099 614707.1346 842069.8898 1013126.565 847958.3388 1441430.151 1177945.304 347022.3396 541959.8856 330266.5478 528296.8512 494373.8142 807555.9911 1561430.389 847726.2189 389805.7783 1217490.353 1353475.012 508334.0264 321858.1041 814102.2474 1071851.616 1137473.134 450381.2839 703267.7658 713835.0188 934032.4161 371510.3459 381663.004 468515.3029 507075.4933 143661.7888 549301.8986 477146.0046 552483.4636 174163.1891 614181.8986 417857.2998 553269.637 262460.8345 357179.3745 808087.3444 514705.3498 533326.4768 478203.3853 475387.2538 421838.148 307062.1474 323916.7397 748839.6076 478799.4679 867122.0484 217838.628 448105.1089 847503.7634 197636.1412 279116.323 205681.0023 164896.8836 56136.21388 418732.4382 792051.8113 1061754.892 557016.7783 555107.7107 560008.4756 171562.4774 227262.5554 346691.4456 700011.9409 1108409.855 732589.3647 382551.5601 740313.6881 362273.01 600084.64 200393.0467 838888.7502 1030639.563 553218.3501 898014.9191 440023.1757 1005643.901 624243.8009 504131.4535 341483.754 515763.2228 455216.4694 236813.3445 435108.574 383854.3216 648966.4994 471697.0105 654027.8558 211735.9191 653939.3837 947307.2721 1135938.921 916010.387 564412.3713 635378.2817 856353.8051 871212.9176 647418.4481 441442.9216 594980.0958 533756.167 335076.5681 410710.7308 595058.7206 143735.1953 507673.4334 636366.2854 157712.5015 396650.7983 346654.3101 787093.9183 745018.0317 710002.4866 538697.4896 315190.3683 872420.7891 446418.7706 511433.4503 780390.3926 379089.0747 619097.8189 569747.8561 680000.9871 746086.4098 782363.9655 783791.5243 650832.8461 636888.2062 450627.5418 626875.6351 1008002.817 882929.2662 646067.4187 280421.9632 588550.3055 948847.8102 461642.715 1190106.001 1144744.571 1201697.046 566598.0032 853010.5408 774643.5 432682.9876 426731.2289 393645.5045 205.0384_47.4 C18737;C19482 Fuberidazole;N-Nitrosoguvacoline M+Na-2H;M+Cl Multiple NA;NA 205.0384 47.4 4;4 205.0696_54 1467423.405 657487.6728 1671954.148 114780.6576 89254.47306 299343.4264 242659.3923 245004.9378 117501.477 45305.74961 20371.98004 123128.697 5522985.765 106600.8636 97818.76445 55174.443 36036.80555 86679.45152 73528.52802 115707.0075 17632.9359 112085.9529 57544.54741 42559.14887 149456.5476 82182.16506 55237.1183 114403.4945 212830.5036 122553.0621 258334.2192 37137.29055 96299.88846 0 85218.13902 150613.8182 84494.81711 307117.1644 87994.63277 153174.3933 971705.1988 202558.977 83285.20596 35273.25588 0 0 259477.7101 90554.65224 1581480.79 1906860.344 1414542.734 564951.6666 75502.59494 76477.47329 222635.6929 122978.5136 116398.9691 60297.97981 0 241514.6746 280634.3848 81924.46077 888130.1567 504539.5318 66291.53595 149912.2444 149054.3616 337882.8397 169940.4606 0 34365.91249 0 51091.97462 0 0 302244.4409 31538.31043 0 0 212479.8257 0 0 0 373348.904 96669.43264 3790893.867 140344.387 182039.5145 44952.36362 0 0 0 68228.15276 21232.3453 1364342.311 43740.20928 3073858.46 3963249.437 985833.7047 93948.36416 83255.37059 36952.08373 130916.6281 121657.1064 352616.8505 101101.0019 300964.3329 36383.61623 120024.6814 270482.0244 171763.8467 52326.57438 103106.9371 0 109498.8841 233675.2785 226359.4403 0 169886.2005 0 142160.2128 187497.5466 66116.80099 219672.4286 123303.4118 110651.5924 315164.243 76240.06521 187460.5321 128277.2396 248271.2021 343886.6787 162435.3434 1696243.945 282250.1219 176650.1856 245845.2781 202654.9975 238360.1405 250042.4316 102939.9511 236857.0561 1068069.479 725366.6485 978145.6181 0 2220731.84 0 0 115028.9259 0 67125.4819 74787.65192 124112.0313 194562.2635 119300.0528 929165.5862 7530.043936 142716.0438 0 0 0 714316.7431 151494.4802 19252.12076 0 154095.688 105592.5069 175542.8514 243149.2926 126535.3022 93737.93741 0 0 290489.6963 145507.3497 0 8757.6809 202203.9515 0 0 100150.0683 0 328685.122 297768.8965 0 0 1973951.208 1705906.897 2810615.882 1757672.469 205.0696_54 C06555;C14595 Biuret;Methylnitrosourea;N-Methyl-N-nitrosourea;NMH 2M-H;2M-H Multiple NA;NA 205.0696 54 4;4 205.0707_136.6 0 0 0 0 430993.8794 226467.8333 330520.8552 347470.326 289746.8407 270697.0756 386446.1944 132429.3075 477851.3604 349083.3346 449726.1329 198556.1425 247702.9349 491089.5458 59271.90277 202749.9028 349735.4284 256027.1394 228020.164 461332.3769 189533.2883 330739.9785 147184.4411 332587.9395 549114.093 264259.3183 419527.7688 347471.5675 182919.5495 162708.9893 245464.3695 432192.8504 456333.3538 373895.4853 435009.1752 183146.4322 0 237374.807 364341.8932 315490.1104 0 0 0 0 0 69537.05952 0 0 445361.7501 277999.5087 248586.8452 346907.8202 421887.9478 528633.2091 312217.0601 358884.5647 226816.4707 259632.5965 0 523052.4934 418947.2059 375172.9373 429346.0741 282213.04 184917.7618 249263.3423 310001.5552 344233.6052 281053.1544 136814.2818 288987.8826 236593.1343 101111.7066 312515.9775 240724.9183 313769.6411 311058.7169 314346.4991 0 363301.3845 216833.1253 299780.6801 202569.3085 401478.588 204483.4282 291851.0418 335466.9058 267173.0869 363905.6972 374075.3646 0 236403.7274 0 0 217702.6372 223296.2647 162753.783 400434.707 353436.0978 417250.8415 162368.7362 270132.969 127463.941 353378.6769 197869.5454 370148.8384 279577.6099 496711.679 293771.8281 262079.8753 222080.796 295357.625 429575.7927 458226.4389 281548.0903 285196.3136 218321.9103 215051.8287 385516.5499 360484.3264 298773.2576 129797.481 181673.5925 308421.4155 388014.7207 254930.9784 421999.8736 279243.2606 467919.4795 284117.492 419429.0182 298192.8708 514015.7091 444405.2746 275461.1159 236001.7199 355637.3518 208229.6493 304566.5861 210288.8049 0 0 0 274631.8576 262040.9445 414410.0922 238095.07 438591.7709 395748.5079 257834.6686 0 295696.2935 256513.8715 312272.0029 396177.1425 328969.6546 0 225553.0073 101511.5775 237863.6734 323995.1788 214849.262 370859.784 310705.852 273117.4954 218497.2476 428790.2887 299724.0635 497045.4889 255243.7614 271750.2354 180436.1809 0 307110.757 167826.1684 469061.5602 162342.0691 512392.2253 0 329382.1282 0 366884.9048 296003.7205 0 0 0 0 205.0707_136.6 C06555;C14595 Biuret;Methylnitrosourea;N-Methyl-N-nitrosourea;NMH 2M-H;2M-H Multiple NA;NA 205.0707 136.6 4;4 205.0972_63.2 0 0 0 0 0 0 1297483.605 0 2490877.382 1264378.654 0 0 0 0 0 7483218.243 0 4615454.276 0 0 6983519.998 11392090.23 1514169.539 0 0 0 1313586.802 8654555.962 0 0 1922949.254 0 15259770.93 0 468269.7446 1154551.197 6062825.865 1184264.602 1618337.615 0 4393846.106 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7380706.825 0 0 1470383.995 2174589.599 354712.4629 0 0 1380204.227 0 965921.9827 2669945.635 0 1574339.325 0 0 0 2069312.025 11588744.72 4360154.042 0 0 9418568.96 0 0 0 7351346.617 0 0 12980917.11 1030093.793 5157314 955995.7402 0 0 0 0 0 0 0 0 0 0 0 0 2499180.382 0 3020808.238 2374216.389 2817210.934 1761266.939 0 15115301 0 0 2033841.644 0 2243393.618 1745012.811 0 0 14821684.73 0 0 0 3472551.785 985610.7636 0 13666768.5 1530857.077 1816029.575 3541528.848 0 2386057.525 1932644.334 3618940.568 2334801.986 0 3733609.491 0 1999272.754 3199852.152 2397217.635 0 0 0 0 0 0 0 0 0 0 0 0 1347709.797 0 0 2557282.029 0 1139217.987 0 3504594.366 0 2363491.25 0 3922939.252 6491037.22 0 4862785.915 0 0 16426664.06 182972.9038 2244268.19 2949942.851 0 0 0 0 5655600.33 4465379.047 5081958.181 2123647.09 1728691.47 2101162.325 3482155.407 9950305.289 0 0 0 0 0 0 205.0972_63.2 C07499;C12590 Phenylethylmalonamide;2-Phenyl-2-ethylmalondiamide;PEMA;Pheneturide;Ethylphenacemide M-H;M-H Multiple NA;NA 205.0972 63.2 2;2 205.1051_210.1 319293.6601 0 0 0 337998.7945 350838.2351 364785.7288 354161.9951 287309.4576 445510.6918 394886.0413 427154.145 395690.6276 364395.6142 286055.6606 287174.0955 306589.5817 385920.594 434347.1066 368692.0652 355709.2764 342682.1656 355201.3689 454979.6544 291116.3688 312450.4839 382484.6311 365382.6799 303202.7325 0 339926.2079 434401.8105 334181.5016 443671.124 405847.1821 0 425633.6166 370824.3187 351118.5425 365966.4542 456952.9872 369514.2206 451619.159 376286.1221 245337.6039 269688.0192 139491.5796 168301.7589 263590.3331 255649.5236 200675.3049 176281.9343 307125.544 297891.5848 360804.8633 371281.9127 350737.3218 384052.8031 438300.203 390722.1231 421810.9665 292614.6583 135994.2229 288320.2863 353784.962 329891.476 387890.9891 407370.9254 401991.3736 382618.0353 554402.1856 376846.8521 260864.0473 279116.1215 559611.9091 440563.9184 317832.0107 351900.6292 309867.9567 403736.9968 278260.0279 334686.7257 426134.4709 407281.211 389917.6732 430821.4674 406220.5289 473498.0308 365163.7899 453380.8246 399079.1326 403439.7145 289355.1465 225984.0268 159562.2874 0 252121.6963 236690.1676 178076.3199 217179.1791 269426.5491 202767.8536 352654.3651 378967.6258 385185.862 402850.5923 430914.6854 415665.9609 423094.6239 318309.7795 320170.5812 273285.9328 308753.8118 312175.4874 267813.242 271698.906 347571.7971 368568.2631 352588.0264 367443.3112 276617.158 308215.3199 415882.8375 397454.5738 477950.8923 375945.386 428185.3566 425536.6549 409736.8085 314911.7052 367852.5701 364149.8479 452760.032 514871.9724 485619.9056 413924.0587 549129.0419 390837.9225 507928.3477 422559.5764 291548.4772 261525.8604 157311.6568 0 0 262677.8338 216036.2753 191948.8965 265691.7171 297554.8119 312118.0781 365499.1418 304651.6388 405665.3319 334429.7976 382811.4844 0 0 342701.6077 322729.1282 376343.9371 337882.7911 348303.0015 379324.9709 479423.3481 415589.0012 364495.3334 345702.7534 184957.0985 364128.8495 267197.4297 299674.6084 310306.6643 455963.9083 367445.5289 418478.8609 339661.5789 411102.2548 410274.5375 510943.1994 0 542861.7136 521661.0661 325444.6846 449780.6096 282525.8428 291517.6598 184498.0998 222546.5044 275574.2687 306067.5181 205.1051_210.1 - - - - - 205.1051 210.1 4 205.1222_86.6 30013614.04 1496087.159 16372988.55 15899038.7 558643.1445 559994.367 577970.0196 0 513913.394 563645.096 426515.3737 556904.5332 0 655435.0671 481275.0805 522505.7837 1337222.341 709483.8338 964539.4401 493434.174 570181.1885 0 556877.2523 551647.0961 539636.547 559839.1388 0 590120.5196 449161.6513 490858.3122 565806.6975 0 498172.865 495636.5604 0 448863.3348 377078.4418 403089.9538 0 439595.8794 0 474446.1276 0 0 527473.6342 532338.3628 15353065.94 14514801.06 1435261.41 712259.719 19547619.87 19425626.71 386406.3476 405231.2566 0 0 328881.6389 215552.9312 300756.4133 0 0 0 265610.5912 349096.7235 0 337249.7818 0 228678.7505 388080.4382 0 0 279181.8126 347147.5378 331452.8337 183126.7713 0 265126.7597 252191.1971 0 0 0 0 0 0 0 642431.5366 0 0 302035.2908 0 0 0 358831.7324 323008.0421 16166319.79 16855798.15 629979.3855 0 15581233.94 15555708.46 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 13179945.84 0 0 0 0 0 0 0 0 0 0 0 0 994831.7455 0 0 0 14333228.04 14629659.48 0 0 11094384.26 10984900.29 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 11094849.21 11166637.45 0 22079093.6 205.1222_86.6 C01588;C02185 Ibuprofen;Plastoquinol-1 M-H;M-H Multiple InChIKey=HEFNNWSXXWATRW-UHFFFAOYSA-N;NA 205.1222 86.6 2;2 205.1587_211.7 65934936.32 47983479.15 18543009.57 25898834.59 42380638.91 40759687.12 45312172.27 46853892.26 33110832.96 52648052.09 49557180.28 48335214.75 45174037.51 40934001.25 38288563.07 31765186.92 37538673.83 44066771.45 48043877.1 42602974.53 42332626.3 45338979.4 40314024.99 53105195.37 34416382.34 34545428.02 41596378.23 41698693.69 35692013.25 56356153.35 39374719.24 48926180.74 41035107.55 50115468.09 53028749.51 56945954.65 53983888.9 44226411.75 48811527.51 43368028.83 51631420.74 43616227.82 47100418.89 41915866.86 30524414.21 35310055.55 31260878.33 30530801.37 47872158.19 39917568.4 34995150.3 34358553.49 41227663.06 41691146.52 43505943.29 45204154.13 44350702.9 41124618.88 45165537.18 44521225.09 48347262.33 33841497.17 16883270.76 34027346.93 38290404.96 40123766.86 50548325.57 49595269.53 46384655.89 42887225.76 67241008.67 43431605.34 33444150.1 34108177.66 62223176.36 49968808.61 33654725.19 45078235.09 37236857.96 49406700.82 35011934.87 44664405.97 52491702.83 47235795.92 45788504.31 53518236.22 48037625.84 58289348.91 43932472.73 57169307.76 42860022.38 49638938.8 35317508.53 33449920.58 32616739.51 31417147.25 42288134.26 38024478.69 31420193.21 31947947.4 34770605.52 35312930.55 46836141.37 47002534.13 47094740.06 50951643.33 52615379.11 49578936.25 50819695.85 42617852.14 38214419.41 36136749.42 40132679.37 41844405.41 38500540.91 36570696.01 41726139.47 47035863.96 38460294.12 46738637.09 34684149.78 31011072.71 52127857.96 49282118.86 56623438.66 42101686.79 49060023.32 53046804.28 51836639.08 39089639.94 48479959.86 45251350.21 55754215.11 60440397.83 57595009.99 46254580.27 65390817.84 48564843.03 61255394.23 49463209.85 37122609.28 34941127.79 25548734.86 26487427.98 32320434.82 35366320.98 35849436.86 35824575.94 41819283.21 39093061.64 40500296.32 46515670.31 33782350.17 45863359.87 44099956.72 40901150.99 45838049.28 47875573.74 42075350.53 34349193.39 51278483.8 42446842.23 43359985.48 36971795.92 51809285.91 41770681.49 38202117.66 38542721.91 32759626.88 42365597.03 28751658.64 35623246.35 35720314.26 52037525.05 42535937.75 47773985.38 41080562.68 40873085.4 50100699.49 56340395.31 46465076.06 56650943.23 51307835.11 59238997.71 58164941.48 35018393.72 36046916.9 34193776.5 31945960.97 45318102.45 50466889.42 205.1587_211.7 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 205.1587 211.7 3;3;3;3 205.1587_294.5 2683854.154 2012770.707 2068696.389 2230112.199 1704840.611 1655048.03 1382909.32 1352013.237 1348832.161 1375563.159 1334489.22 1498628.001 1413412.35 1422021.963 1231924.852 1061149.36 1204599.539 1272245.363 1521167.04 1275532.719 1223590.407 1204828.592 1135806.012 1265400.978 1440832.948 1288725.819 1159467.712 995275.179 1070557.601 1155003.332 1002999.429 1355715.636 1210808.38 1194297.078 1190433.121 1552023.115 1355247.454 1548318.272 1461603.704 1489209.071 1353906.43 1179207.427 1242310.993 1105045.833 1389807.761 1219918.854 2043906.837 1616654.917 1365444.551 1651373.629 2645307.156 2716904.827 1795460.309 1748325.849 1443157.247 1346721.151 1796440.399 1435120.177 1558241.004 1552047.236 1515590.274 1362168.294 1346478.381 2241303.981 1462046.039 1138033.156 1173189.43 1184327.616 1217580.783 1263377.961 1566730.024 1205911.453 1378514.15 1248767.267 1381490.468 1197442.095 1134750.713 1210148.316 941525.9733 1181881.896 1071553.038 1106211.211 1253610.645 1235904.842 1201183.042 1362733.3 1318492.415 1270702.833 1190370.642 1475479.751 1173784.475 1419023.645 1310240.704 1251415.614 924052.0171 1014959.026 1286299.898 1127446.421 1460713.292 2893512.021 1497843.296 1502962.991 1329014.148 1288965.817 1417096.726 1356866.498 1385185.377 1698173.006 1609806.068 1182580.786 1219013.219 1252709.089 1081294.041 1062927.364 1189166.712 1278665.032 986716.0148 1276231.41 1283867.934 1740662.634 1379679.534 1256186.846 1486827.975 1429042.276 1447606.874 1729485.341 1560140.79 1304875.041 1328321.02 1094880.721 1058028.614 1340669.279 1726729.794 1635123.008 1682851.891 1403155.404 1701474.654 1503713.879 1705159.218 1493148.122 1332079.906 1302051.635 1277499.721 922045.8912 715256.6819 1447396.138 1536893.517 2696858.492 1528485.871 1503236.139 1410532.566 1201284.406 1343311.811 1374281.481 1361921.6 1127944.321 1134259.306 1019795.469 1251119.919 1227554.948 1153501.997 1217396.189 1196176.529 1852951.14 1040993.437 1439597.575 1324209.906 1434908.655 1381542.842 1128196.546 892914.7568 1151896.349 1343803.926 1666773.709 1465099.533 1231414.46 1408632.159 1376133.4 1141614.666 1493226.673 1334304.44 1478042.551 1258932.943 1599203.326 1245490.153 1126613.44 1364283.924 1613386.203 1781545.49 1556579.41 2083578.037 205.1587_294.5 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 205.1587 294.5 3;3;3;3 205.1587_75.4 1513801.639 1339828.528 3593835.063 3802517.112 626455.2852 660607.1621 654240.4167 625734.6033 542035.201 652659.1373 635794.6624 635907.1154 641424.2483 710309.0574 664776.305 551156.6103 604365.0721 634315.7181 710512.5712 676310.1049 575522.189 733669.4974 777211.6301 679437.6848 646416.4081 624801.7352 699395.0496 596922.0738 628226.4915 660298.7115 665467.7895 745680.572 699613.3067 743379.7671 713746.8224 846007.691 732487.7296 724633.9455 769530.7172 794995.9644 710688.0441 718049.2322 621306.7319 586620.3421 639561.9811 649431.8241 3727433.225 3772854.392 1283355.172 840039.1187 3832756.163 3739418.415 843898.865 852600.9532 860552.2198 817646.2834 838149.2936 855315.3891 826327.5592 921053.1123 939623.0959 951283.3769 853324.6556 873709.0984 593504.7615 560315.0427 619043.4161 608412.7162 647631.0812 634328.2007 604079.9618 647221.1408 609108.0381 606036.6387 642450.3809 624115.0092 538083.9762 586038.8012 630758.8814 583178.0481 672383.9117 685610.1649 688782.4727 647412.2361 700981.9829 661574.73 684479.6754 702179.6395 620906.1221 697389.0132 720160.8857 719625.1251 662288.0263 629430.6746 3774302.449 3706284.512 826373.5987 903166.9892 3921519.889 3781603.072 701962.5461 713162.8117 601307.6705 682240.6845 722347.18 721546.5043 722890.4359 784145.8845 765035.8126 665341.6643 674312.909 597168.4783 657499.1382 634565.7982 575383.4978 477912.102 787364.8848 737102.4288 693971.6694 766196.2909 800958.8196 769567.4028 671275.2726 680027.9613 626058.8284 675388.1379 747830.8975 620874.0774 613654.624 629839.8896 590065.616 604115.4679 677938.0976 795939.5527 871508.9592 717591.6012 800553.885 744155.1443 748020.6192 715052.0887 777344.3203 646763.1474 3711175.374 3472731.574 1010821.091 975019.8091 3559776.084 3706729.253 698443.1604 665059.6294 723692.311 696089.5508 735223.7007 778942.3581 705535.8942 697879.7386 672638.6519 686918.7828 658518.3968 681314.0155 640818.818 690991.0568 637317.6791 742490.685 558247.8969 748985.2871 725221.2982 694954.9939 645310.4152 674888.8331 621935.5976 590221.6463 605041.7084 687900.8266 757291.1133 736690.9815 735616.7286 700208.4552 701140.3626 673591.5956 719509.5965 730259.8389 629361.7565 716279.8257 634846.9675 554208.2291 688977.5338 3758992.849 3656195.541 1241410.689 675328.4914 205.1587_75.4 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 205.1587 75.4 3;3;3;3 205.2124_210.1 0 0 0 0 328835.0896 334663.4075 321992.5239 317671.2468 272602.546 447497.1505 379340.3251 446430.1246 312365.1746 358125.1295 302399.018 285780.0593 304343.3061 385616.7623 423987.3945 385916.4309 365627.5198 330059.8567 326773.7805 425598.0146 262210.6068 293952.1576 324731.0525 384410.1809 285944.1259 477713.4749 313855.2157 419129.4417 301139.4609 436624.8718 403602.0201 496022.9126 424593.8479 369790.4628 316394.097 379767.2936 413043.559 357948.0167 392717.8812 320832.5928 239749.691 276895.1609 0 61487.76768 280049.9838 0 197574.5925 0 284786.5206 288961.0781 294026.337 306337.7148 349756.2038 368825.2667 430816.8918 388158.137 401687.2437 285441.5123 131377.034 276895.7124 272678.852 323586.8185 372877.5986 404841.6937 401544.5691 381680.0254 532308.7631 379421.584 276597.251 280251.5303 526191.8648 420114.7393 336311.0784 353530.6794 311111.3806 407669.7407 277538.5284 350237.3012 410020.4366 405836.6692 383389.6225 430581.1822 396212.537 459393.637 373631.245 446546.0589 393883.5388 390717.2252 292820.6277 258593.7204 176297.6644 0 184755.4244 228779.5911 0 177828.1143 251377.1858 230606.7441 354059.1521 345775.0511 364559.1169 410187.5624 429655.7168 399514.7194 421908.0155 318045.3335 285017.1109 259831.5135 267774.896 299165.018 281985.1135 286057.6945 335922.0538 358546.8264 362587.722 367903.1966 230500.2861 241133.3565 413969.6709 395491.1912 429220.8697 383438.3718 420315.5208 414571.0325 409671.3141 314991.3286 376625.8567 377396.9147 433372.3331 493533.817 468017.4442 398121.3528 552171.4802 358089.0439 496459.6215 410595.0989 268957.4678 246536.0657 0 142096.0182 0 0 0 141894.0153 233959.9944 306588.9113 317107.7836 360003.9346 256765.5009 408375.2039 355204.0262 375452.2434 413097.3954 413890.0125 301699.165 311462.9715 400176.4299 322587.6552 377532.2988 376774.381 423102.9086 362854.5041 347035.9111 263249.9879 197652.1906 360604.2796 256650.9457 284208.8274 293978.3379 416188.2456 352511.7425 410721.4455 325653.075 372599.7726 0 472207.6161 0 469969.7503 493958.3596 363201.4969 367693.3897 0 285847.0611 184849.3452 0 0 290462.7781 205.2124_210.1 - - - - - 205.2124 210.1 4 205.8386_33.6 1081311.523 0 0 0 1677504.632 2206350.954 2497218.641 1163395.543 2016901.645 2464382.227 1624627.508 1532644.055 1519342.444 2422494.234 1078370.111 1442931.449 1607231.168 1192300.017 1732130.325 1441119.496 1601776.364 2066297.537 2603166.084 1753881.245 5005606.872 4746361.003 3214891.421 1838248.741 1523952.2 4466762.18 2545592.898 2417429.092 2026140.103 1303204.076 1714841.108 6986958.862 2037662.271 2064960.617 3210770.964 1815335.851 2206937.786 2465625.123 1230570.185 1577392.768 2896728.663 2847424.456 0 0 0 0 0 0 3146646.958 2863673.655 1692036.96 791759.1799 1096075.417 1476675.224 1185290.024 1392846.167 1166601.38 2265707.628 1677535.556 3993225.309 4699947.001 3752808.28 2850779.732 2538383.498 6235245.018 2798646.106 2678959.932 2755561.712 4304944.357 3475825.918 2755138.547 1548539.74 1317840.612 1588020.991 1367917.429 2705321.227 2357524.201 2290025.499 2067796.678 2266201.981 1921399.664 1461857.434 2594548.908 2163712.572 2296898.669 2385510.926 1192180.534 1094049.638 3392681.045 3346699.898 1236085.096 0 0 0 0 0 2844625.219 3036124.416 2424952.707 2565311.869 1003198.134 3041465.194 3560833.335 3883449.379 4284408.441 1277933.437 2138104.897 724858.0952 2737632.24 1051656.45 1645411.906 1521062.919 1585304.802 2762162.346 1941785.016 1595983.594 3494530.972 3649985.583 1606969.69 1083077.116 3637118.359 1236560.785 2998874.935 1668125.827 1354311.592 0 2267628.851 1262759.503 1564711.053 2345734.206 1857342.357 1555201.23 2085995.418 2479668.185 1404630.31 2125749.753 3705870.582 4914649.541 1809128.059 0 0 0 0 0 1837073.355 2217074.663 1330612.822 2691182.05 2510699.847 1914816.804 1444373.695 2155925.839 3744511.241 3991130.762 1231695.691 1716622.489 1270367.865 2295146.582 3661364.116 2587128.268 1285266.735 2618376.561 1817434.065 2893266.896 2223757.764 2756066.358 1641130.667 1023186.155 2121322.214 1041702.215 1291526.041 2534305.47 2234299.813 1639523.346 1591656.31 2731766.47 375032.7402 3200187.651 1876634.464 1733167.155 2189320.384 2987809.978 3308429.424 0 0 0 4615034.822 205.8386_33.6 - - - - - 205.8386 33.6 4 205.8858_24.5 3570964.884 1556519.783 2168683.379 2125742.913 1205540.683 1429570.142 4030747.46 4993996.336 1467874.438 1081487.159 1832430.235 2192801.806 2630041.293 2156964.485 3920905.669 2916204.885 3739331.041 4338866.069 4380562.668 1708434.565 4380363.921 1207211.651 4119415.947 2746552.321 2287793.085 1300839.78 3783778.44 5097979.53 3110298.498 1165542.278 3271491.746 2898349.013 4589335.273 1996809.211 3674911.324 1007580.362 2079852.22 1071814.265 4078663.053 2164052.655 2576920.517 1341718.081 1062411.923 993895.7834 1835335.711 2168639.818 3037220.719 1784150.16 4831652.469 0 0 918895.5653 6713187.422 4753914.566 3396956.712 5278742.492 2978964.941 3128669.066 3599422.055 3561946.609 2845902.994 3636563.427 0 3278033.548 3216334.593 2869292.553 3730148.263 2201181.231 4293189.075 3720748.701 4553077.217 4714298.876 3932109.711 2738635.016 3363480.881 3495804.461 3442854.552 3953309.843 2007620.834 2703786.696 4066489.397 3744976.849 2649081.966 3345034.7 3070720.1 3007367.476 3646116.726 2659595.111 3057287.823 2590385.972 3433220.518 2677071.547 2143601.449 0 0 0 0 319859.2939 395209.2071 543749.5908 5996863.011 3886116.417 1394344.883 4279625.724 4008823.524 3280624.08 4774521.492 4433715.421 3668069.225 1849096.421 2867107.451 4043516.582 353757.687 4185493.835 5184619.03 4044898.194 4173045.992 3513745.765 2271289.888 1741989.771 4420783.22 3283567.389 3680232.17 2970287.148 3247079.824 3697960.944 3215247.814 3431603.087 825439.2062 2596610.159 2030653.19 3800992.317 3367871.415 3911108.974 1625174.046 1425086.85 3386672.765 3064641.683 193198.2365 2166663.469 269906.5755 1457107.522 961932.2555 393616.3838 542245.0635 1712802.758 2853175.497 3336484.755 5955933.7 4537671.472 1335270.526 5836282.665 4526891.462 5336009.181 1155287.071 2711255.535 2545637.861 2615772.422 3196279.562 2739825.19 1435398.61 1589957.478 1583377.197 1721265.389 1110267.659 4000531.391 2656597.78 5380878.036 3789568.223 1344335.388 2477223.743 1098938.378 5454328.65 1512851.11 1475871.406 2538184.496 1644549.034 2124234.314 1204009.712 3017235.391 1234738.811 3246799.628 2829512.587 1578631.98 1402631.875 1381108.549 1569819.435 3613762.556 3251018.271 1600069.057 1534245.062 205.8858_24.5 - - - - - 205.8858 24.5 4 206.001_25.8 1345297.731 3234033.919 2648753.332 2712411.593 0 0 896976.236 0 0 0 0 2398230.648 2949143.766 0 0 0 307635.5646 0 766203.901 0 0 0 0 0 0 0 447952.0037 1210201.213 0 890916.6183 0 0 0 0 0 0 0 0 5732668.227 0 0 0 0 0 0 0 2629961.302 2346237.271 3466927.815 2843882.279 2671288.357 2682655.993 0 0 0 0 0 0 0 1764315.594 0 0 0 0 0 0 0 3646416.45 1595742.931 0 0 2191765.595 0 0 0 0 0 0 0 0 0 0 0 0 603126.4513 0 0 0 0 0 0 0 0 0 2130716.731 1497747.3 2888290.557 2132388.186 1779633.382 2088916.032 0 0 0 0 3309849.912 0 0 0 0 1446043.879 0 0 0 0 561160.2748 0 0 0 0 0 0 0 0 0 2867802.457 0 0 0 0 2899746.93 0 0 2612036.006 0 3466499.486 0 0 0 0 0 0 0 1867993.343 1734068.749 2178531.407 2190746.57 2191980.234 2177206.1 0 0 0 0 0 0 0 0 816850.7231 1235503.969 2944901.61 0 0 0 0 0 1877071.107 1400298.606 0 0 0 0 0 0 0 0 0 2213212.602 0 1800133.715 0 0 0 0 1885299.803 0 0 0 0 2056178.271 2061720.267 2586361.91 2250823.295 206.001_25.8 C18584 Quinoclamin M-H Unique NA 206.001 25.8 3 206.0327_28.8 0 0 0 0 0 0 0 0 41919225.38 0 0 0 0 0 0 0 0 0 0 0 10306524.15 0 0 0 0 0 0 0 102892744.4 0 0 0 0 0 0 0 0 0 0 108880341.5 0 0 0 0 0 0 0 0 0 0 0 0 0 7565042.365 0 0 7064514.718 6888315.194 0 0 0 0 0 0 0 7316248.583 0 6880818.812 0 0 7076958.124 0 0 0 0 0 0 7546073.119 7218198.15 6451480.716 7583268.256 0 0 0 7624209.085 264656468 8328071.367 0 0 0 0 41788945.05 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23142290 0 0 0 214702756.5 0 0 0 0 0 0 0 0 78158429.15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1824701.938 876654.3059 2070226.525 0 0 0 0 0 1243841.156 7003942.985 0 0 0 2883853.541 0 1437823.57 72552533.68 6204832.856 0 0 2200629.626 0 0 220801515.8 0 2002437.292 0 1715055.792 2639580.928 0 0 0 0 0 0 0 0 0 0 0 0 206.0327_28.8 C07203 Metronidazole M+Cl Unique InChIKey=VAOCPAMSLUNLGC-UHFFFAOYSA-N 206.0327 28.8 4 206.0489_29.7 1648099.851 0 0 0 2391139.803 2331697.524 575387.36 935849.8453 0 245886.3135 1887281.066 651175.7298 19948.34737 1215677.194 1014386.132 1113376.276 1647837.34 680451.7007 1293339.891 1696879.956 2390951.564 2023778.529 85851.22365 1744210.745 1920526.182 2217677.101 1151903.403 360572.2409 1225343.127 1179885.27 0 2081575.034 664423.4757 0 1869340.991 1197631.99 594628.6728 2261422.666 1253305.457 886607.8259 1037973.378 1941806.802 1365410.618 2125394.405 3233282.315 1690042.57 0 0 0 0 2242920.451 2408166.054 1635833.626 1241296.424 1198341.064 0 763220.0308 0 2210131.23 616958.2902 0 0 350322.206 597420.2836 1340220.966 0 0 569815.7258 0 577856.4512 0 478377.5948 1270121.808 1826064.946 0 972000.7929 0 0 380624.622 0 1299308.069 0 484145.1345 290105.6167 583566.011 0 0 1041954.745 544250.2109 1459264.681 1170267.536 0 1248876.218 1886424.518 2387706.185 2270212.362 0 1534188.24 0 0 1301297.078 1313206.704 1113368.965 0 877911.0706 78139.54906 0 1314360.057 1419062.674 1967044.516 0 831497.899 1622315.061 886781.5805 0 926604.0029 1164878.294 1756515.134 734666.5708 614051.7919 2110372.3 1531179.272 1425613.1 1122720.526 397034.1644 277778.8759 429822.4723 0 2475288.162 0 1020117.911 0 863256.2729 1470259.029 607920.4242 1941565.612 842467.6581 1383608.522 1619558.772 1148590.978 1893113.488 1277095.7 1980132.179 986743.2226 0 0 0 0 0 946456.9065 858647.9958 56131.2383 0 1462434.479 1305465.403 1843564.082 1597398.918 1110134.397 797043.6511 0 0 1477641.224 1805036.045 1905620.967 1183449.349 1317676.101 0 2062716.472 1656750.364 1983446.214 2759511.814 968376.5632 631929.0221 0 1631782.129 1980570.009 2677281.816 1948489.657 1133519.626 2568498.811 0 1739577.001 1235406.102 2008687.547 1464779.589 1467196.025 1403958.072 0 0 0 0 206.0489_29.7 C14876 S-(2-Hydroxyethyl)-N-acetyl-L-cysteine M-H Unique NA 206.0489 29.7 3 206.1004_64 0 0 0 0 0 0 50252.15741 0 206918.6637 47640.48878 0 0 0 0 0 816224.217 0 477511.1464 0 0 758923.4193 1341555.579 82627.3581 0 0 0 29648.31904 1028433.556 0 0 87939.94938 0 1954606.694 0 0 0 669387.2333 38017.57802 54184.13588 0 371288.978 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 587160.5907 0 0 158357.5026 229908.9496 296803.4768 0 0 98957.28826 0 152107.2795 242969.5283 0 200372.7362 0 0 0 210337.1422 946527.8247 345442.077 0 1140202.096 817793.5984 0 0 0 564378.8032 0 0 1036220.557 143869.1839 419440.5217 135771.6084 0 0 0 0 0 0 0 0 0 0 0 0 198841.2935 0 189507.7729 172141.2453 235517.2526 124520.3875 0 1759951.84 0 0 205335.7102 0 180556.7675 0 0 0 1719116.36 0 0 0 287193.1876 0 0 1584431.612 0 0 299426.4685 0 232624.5057 118616.2344 228504.6018 199412.2229 0 318193.2138 0 191716.049 246895.2766 129378.5949 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142620.9536 0 0 0 242529.807 0 0 0 295662.249 516682.9189 0 393454.45 0 0 1781491.536 0 262912.1877 225089.3053 0 0 0 0 424327.5675 0 355785.8957 421003.0835 0 0 191080.6843 835803.3743 0 0 0 0 0 0 206.1004_64 C07499;C12590 Phenylethylmalonamide;2-Phenyl-2-ethylmalondiamide;PEMA;Pheneturide;Ethylphenacemide M_[-0];M_[-0] Multiple NA;NA 206.1004 64 2;2 206.1256_87.9 3935039.958 275451.4133 2144894.592 2107987.318 0 0 0 0 0 0 0 0 0 0 0 0 288294.265 0 240805.4059 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 0 0 2029656.757 1930463.959 299229.6979 0 2326048.254 2278088.833 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 1935997.157 1999196.748 0 0 1885134.715 1884897.67 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 1623453.328 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1693512.469 1782631.611 0 0 1500549.101 1546950.145 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1515229.396 1544108.462 0 3495861.923 206.1256_87.9 C01588;C02185 Ibuprofen;Plastoquinol-1 M_[-0];M_[-0] Multiple InChIKey=HEFNNWSXXWATRW-UHFFFAOYSA-N;NA 206.1256 87.9 2;2 206.162_209.8 8515977.673 6199815.1 2626342.821 3530073.626 6379867.908 6073893.872 6546099.529 6532381.576 5096815.342 7390425.001 7008105.235 7354948.659 6938095.426 6590947.269 5542009.503 5081514.079 5583774.737 6814843.765 7219087.861 6475733.369 6458121.183 6558793.548 6111913.606 7493974.168 5082514.306 5277781.584 6083111.565 6730328.745 5423848.45 8288216.382 6031257.644 7511360.386 6200263.597 7412836.063 7401344.152 8232484.286 7488509.24 6547141.05 7051548.986 6789059.995 7371130.857 6451202.56 7156626.405 6512437.055 4650271.486 5049917.824 4758447.087 4378503.626 6538460.176 5824736.209 4754396.597 4749555.9 5908119.399 5886786.134 6384182.522 6729687.796 6649600.299 6767613.762 7400466.534 7022103.73 7526134.524 5395847.383 2607806.67 5580535.659 6272113.744 6234867.016 6809030.625 7269122.086 6938646.073 6813368.13 9221333.305 6491344.812 4820973.086 4861968.454 9187038.856 7273350.059 5771722.059 6226653.989 5529321.724 6926983.358 5241430.907 6238071.976 7151970.774 7072310.557 6647785.625 7374660.929 6984129.325 7778376.393 6470805.376 7565568.259 6992918.204 6957724.009 5321338.021 5031429.734 4409819.627 4714049.017 5788759.391 5250534.948 4518413.221 4664978.385 5174202.258 5171912.025 6620671.946 6980039.819 6705131.269 7178429.236 7381451.283 7332459.371 7262619.251 6013537.877 5613800.409 5478281.076 5890956.263 5973628.275 5712713.955 5403981.292 6340776.599 6622831.644 6547691.493 6658782.258 4902939.461 4885749.986 7284887.622 6957008.703 7832680.802 6726774.168 7322169.297 7325067.53 7280316.89 6058857.331 6813159.322 6810037.457 7959027.223 8605086.265 8150975.736 7108997.445 9288582.975 6818144.622 8654233.672 7532857.983 5591491.854 5256971.111 4161890.918 4020790.516 4668039.1 5209447.926 4510496.754 4469653.122 5412650.808 5388007.46 6397043.03 6456092.649 5530860.999 6853608.113 6696365.08 6123781.43 6810657.25 7383980.295 5808910.672 5729057.759 7035590.025 6013598.341 6341076.078 6340307.125 7477359.504 6809712.23 6441457.261 4926700.569 4911348.919 6315892.107 4825192.73 5295622.535 5290301.121 7651979.17 6351715.479 7252541.965 6123645.631 6881610.438 7250154.568 8283612.011 7802935.635 9381646.112 8296396.77 7351000.55 7137215.242 4725012.46 5320223.045 4798566.382 4646770.28 6014929.337 7222158.24 206.162_209.8 - - - - - 206.162 209.8 4 206.7882_31.2 347545.5854 0 0 0 0 0 1945905.752 0 892999.1286 507526.3017 2157072.113 794725.4368 746458.8683 1208290.04 4322159.93 2766521.903 883969.2992 4176304.803 1243582.643 0 1173187.861 2196565.117 0 1352420.453 0 1725913.022 709915.7978 511907.061 960067.2534 866064.0923 2219838.849 2087320.055 1093524.805 334052.3253 4358532.377 1516245.142 1786971.051 1209900.399 1735864.283 0 409813.4884 2535328.436 2083254.14 2135255.278 0 0 0 0 0 0 0 0 0 0 1455261.87 924621.5217 0 0 1600885.505 5933970.727 873853.6099 1529064.61 779263.9722 0 2519153.003 1708249.034 627708.2494 712352.2197 711129.7107 1346723.954 967730.6186 2478272.906 0 0 1208280.745 606382.8108 811774.2175 1432647.755 1564106.209 2612690.505 1463338.213 398425.5507 2645503.812 2292072.059 1619572.023 2384721.074 1070576.349 1479643.227 690192.432 1369216.703 0 2256540.571 0 1811221.085 0 0 0 0 0 0 0 0 0 111307.2057 80824.5162 2692963.664 994275.2945 3015529.744 1284516.933 324310.6249 0 0 0 1284397.731 2084750.789 1593225.05 1658651.768 1082701.35 2358841.332 511423.6568 1568208.176 0 1463720.029 893745.2944 3617619.125 1598702.627 1818051.732 2758782 1648551.373 2149040.16 1649741.487 897824.5506 2664144.082 552910.7701 1625214.137 1344164.096 165514.7769 1953784.509 1866718.629 1285076.548 0 2878970.341 0 0 0 0 0 0 0 0 94928.10211 205988.4267 0 0 772437.953 2525768.873 0 1093837.842 872904.7424 4014162.648 0 1687932.345 1209581.792 1238895.911 816912.5226 1435343.23 1479260.748 0 0 3380896.296 1429416.217 1996095.807 1283589.813 1673947.034 0 1090997.92 0 883626.557 0 2398071.458 0 0 0 0 2991631.044 0 0 0 0 0 0 206.7882_31.2 - - - - - 206.7882 31.2 4 206.8969_81.2 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 22829.61347 0 0 80189.51516 0 0 0 0 0 0 0 0 0 0 0 0 516053.7368 332318.4042 0 109295.8393 0 0 0 0 0 0 0 0 121444.7282 0 0 0 0 0 0 192561.7892 80161.80508 0 0 0 0 121579.32 0 0 0 0 0 0 273925.3575 0 0 76271.21422 60992.77181 0 0 0 0 0 0 0 181705.7093 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104756.212 268668.2542 0 0 86356.02262 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258864.2094 177374.7948 851696.7821 1038567.414 902077.9058 931268.9119 573629.409 1311015.131 1312437.093 1082769.97 1266047 688409.6312 1394118.11 833827.9221 324374.4378 956146.3409 1497755.657 833288.2544 1173096.549 831823.6212 905277.0061 0 0 0 0 0 0 412472.2023 377578.3544 1126757.86 737479.8879 1255101.922 692022.0444 1199851.709 1101013.193 1561038.279 1436789.434 2364425.415 588796.8982 1247677.414 642462.6128 569355.0149 318195.7013 1088659.804 801962.4472 393397.1849 1047215.688 423088.8468 428428.5237 404892.0945 952213.8391 593159.719 385294.2764 971542.7116 676701.5345 650996.1026 1039742.891 1322317.868 490083.13 411808.2219 654103.7322 1085032.392 1298592.64 872875.5563 668382.3293 467964.5337 397444.4474 1143010.961 1114735.12 0 0 0 0 0 0 429459.7002 395288.9707 543343.1605 449113.0147 346445.9122 407811.73 977934.247 1137753.966 719365.8765 634361.202 276424.1479 1056726.541 638519.3732 2081512.216 1118255.565 1161372.846 743201.485 669342.6845 822492.0664 348930.1859 248657.2734 1711500.56 1108428.908 317566.3727 188363.4135 781441.8099 1748667.419 1345887.172 1189696.807 295450.269 441075.2154 1159204.807 860514.532 1251095.793 1381241.05 1080216.515 1676925.773 1017973.23 941307.5128 0 0 0 0 206.9012_44.8 - - - - - 206.9012 44.8 4 206.9072_29.3 0 0 789805.5261 1399343.601 1598744.254 1503136.598 4052245.905 1823103.653 1510501.074 2214696.48 1534766.263 1532825.091 2723439.203 2132462.22 971971.2392 1090515.423 2273750.356 1701653.629 965689.057 869175.5447 1380897.266 1944415.971 1403545.828 1396911.487 1762372.186 1444213.974 1365828.348 2311823.579 1127156.346 1504694.054 2831514.757 2100052.213 1770459.626 1210890.685 1399357.945 1455399.831 1236068.902 1513726.081 1179077.051 1116767.328 832950.9714 1183512.735 1488974.613 1328300.934 1755824.989 1805889.872 4993401.474 1563774.467 1431671.485 1369249.084 1788964.534 2709104.092 2915438.708 2084424.506 1219613.701 2392071.403 1440241.557 1616860.359 1388146.65 1472247.589 4131538.336 1436085.269 1050903.385 1278092.236 1017926.23 1034506.308 1774404.454 1164611.284 1454747.773 880638.6867 2650539.014 1569301.489 4178343.341 2840400.604 1833716.41 1118601.163 1520414.059 1182612.776 1370094.9 1015863.637 1601525.455 1298763.92 1237811.715 1438410.42 1120595.469 1827188.996 1168289.11 1487891.702 1673993.882 1270758.445 1771456.379 3310934.01 1046380.644 1295844.016 0 1983689.174 0 1095904.11 0 1523927.066 1163567.755 2512333.476 1981895.69 792786.8593 1558225.911 1678668.593 1301483.735 1385868.863 1533001.812 883857.6202 2216065.357 2661663.827 2632548.138 1841985.815 787953.1306 1289481.972 882733.7124 1030405.027 2414178.858 1190733.487 3860341.137 3429259.579 1167185.536 754047.6525 2906635.034 1478219.861 1050263.97 1996708.148 2903222.147 2855486.127 2378391.875 1699990.466 1682551.394 1119714.074 1525005.878 1309590.672 916666.4789 1176287.802 1219538.828 1502343.179 1427556.131 1317041.765 4359138.605 965668.8606 0 0 0 0 734848.2607 270072.1293 1929202.526 1096527.885 381662.6102 2016965.319 1483444.398 2664301.666 1635930.125 1512118.991 1626811.678 2093010.967 2577415.617 2472771.884 2187994.491 1922937.633 1435650.997 1614748.177 1800455.055 1041165.33 2111304.726 2080876.128 2459010.727 1667342.992 2131914.412 1781020.909 2069378.168 2577428.541 1740876.789 1788281.445 2548970.807 1133065.776 2483086.55 2484410.971 1191661.324 1759265.666 1544495.45 1774949.354 1397300.169 1326226.27 0 1003637.484 4275864.568 206.9072_29.3 C14846 4-Bromo-35-cyclohexadiene-12-dione;4-Bromo-12-benzoquinone M+Na-2H Unique NA 206.9072 29.3 4 206.928_98.5 3564107.355 7001511.471 5222256.89 6167928.777 0 0 3838501.159 4002276.972 3339962.997 3423604.754 3283580.434 3240276.932 3209580.583 2952834.678 3702219.796 3159289.959 3580845.309 3785122.844 0 3211128.857 3356451.866 3048304.944 3897400.833 3562898.135 2916336.496 2830932.187 3338566.847 2720228.111 3260458.88 3047984.847 3130943.213 3260255.323 2862274.479 3056346.832 3317092.082 2388646.685 2231977.331 2762043.939 2609570.651 2456461.52 2376216.518 1956838.603 1939130.724 2030048.468 1979771.207 2019442.542 3404953.678 5410786.751 8692458.185 7802000.182 4216531.901 5547070.121 728489.9059 2618225.925 2562242.634 3903066.698 4143800.516 4092839.607 3911536.893 2289838.978 2989754.123 2808198.37 3690533.818 3145315.79 3079940.788 2822911.137 3316063.57 1928068.831 3403386.867 2531296.664 3317235.291 2399527.266 2644765.43 3511939.627 3102383.517 2132136.237 3255392.764 2139633.931 1497489.087 1273372.751 2512124.873 2190842.844 1792468.914 2106476.074 2972269.573 2904680.795 2254141.604 2253617.272 3171932.087 2747944.889 868118.3026 2136012.076 1322110.128 1517791.685 3103912.451 2815759.954 9600508.425 9503996.257 5121454.829 3627534.076 1952621.566 3378169.813 2911637.754 2329149.691 3008705.992 2360489.623 3098686.405 3226891.952 1754863.385 1192353.496 2832591.337 1833521.354 2941807.639 2857475.847 3335445.608 2307317.99 2261937.824 2199243.173 3224454.745 2251866.746 2972462.748 2943309.345 2746581.761 2978851.637 2258986.831 2842893.602 2119998.164 2146874.309 2573164.061 2364803.879 2047451.526 2058372.081 3013248.075 2749614.408 1779547.623 3078692.774 1729507.428 2612369.388 2913555.126 731819.8618 1744082.617 2065066.755 4900919.03 6697000.337 8982398.378 9944802.516 5053242.005 6818587.137 3258504.328 3333996.867 2941632.794 3055071.627 3906574.484 3603090.083 3107571.598 2566840.725 1722992.291 2408717.3 2769323.313 3174175.975 2734821.177 1399941.9 2515825.695 1357928.327 3113891.488 251192.1006 2826497.275 3475695.69 2616317.291 1802482.961 1912601.088 1575122.815 2297104.855 1944078.646 1869382.685 1502105.959 2109557.24 1646215.615 1962059.683 2091093.724 2135332.95 2093406.498 2209415.167 2110474.536 2173254.241 1947800.962 2276224.646 6156125.041 5941424.989 7993654.898 2714531.273 206.928_98.5 - - - - - 206.928 98.5 4 206.9376_24.9 5918780.217 11556980.34 2780662.077 2332798.008 4837049.886 4837113.209 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6680047.19 15410343.62 7202469.727 7327461.687 2767671.109 2929586.037 13460940.26 7896837.254 3786119.426 4192365.511 4338161.588 3997627.463 6340023.765 5604758.338 6142391.263 4229141.574 4507072.269 4744105.348 5503364.913 5177721.322 11966649.56 9117360.534 5184212.525 10406795.77 4503484.668 6509760.585 7195989.612 6129226.919 5144721.72 5710904.168 3698206.264 2896554.271 5718328.3 6269999.169 22890624.47 12584049.44 3330758.332 6513230.767 8497712.866 18231247.4 5984615.42 7011112.091 6457229.778 4133177.631 6032271.46 5281427.296 5965216.467 5269977.773 6017551.245 4932419.679 5368620.861 5124903.517 3870460.313 3702464.022 7283464.984 8464312.629 3070969.719 3253744.211 2680923.743 2712286.973 8490317.83 2327914.204 3356888.363 2273546.974 5591245.936 4418974.249 2991889.639 8256964.253 14079475.68 5795537.444 5777579.898 9470939.175 6847175.995 7581550.294 6716059.482 7046234.024 11245818.27 2254290.671 1852095.319 6435031.906 19607897.85 5116731.815 4791974.974 12331368.71 10072470.49 5834521.416 10312970.64 6560441.172 7076960.089 9832099.293 5502342.47 6744187.23 6583363.474 6453089.572 4942471.939 5231586.017 5553006.856 2409690.319 2635877.297 7494597.168 7850254.284 206.9376_24.9 - - - - - 206.9376 24.9 4 206.9424_38 2480650.566 1957807.878 1835851.048 2008966.99 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 93312.65797 0 0 0 0 0 0 0 0 393198.3569 0 0 0 0 0 632569.5203 0 1818508.831 1928494.845 2016275.435 1159280.73 2092371.266 2250537.384 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 0 345042.2147 0 0 0 0 0 0 0 0 2385254.775 2387942.5 1283210.128 1571184.023 1970788.233 2226301.485 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 0 0 0 0 0 0 0 0 0 0 2056355.401 2149798.323 1740281.293 1444171.74 1870842.027 2065398.312 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329179.985 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1787092.102 1806121 1650310.035 2889618.886 206.9424_38 - - - - - 206.9424 38 4 206.9876_80.9 117152.3284 1247653.252 0 0 384517.4673 157724.4767 220488.7164 240380.6623 146377.2313 402556.6847 443540.0293 419569.7354 273215.6497 281626.4116 233458.728 171660.3305 261917.9145 206840.2832 196408.7182 297622.6767 538101.8847 351164.7062 197532.342 130447.6749 189225.8122 259983.1031 313808.1232 533397.8826 191530.3876 260547.2603 248054.5022 148499.9214 226840.37 282539.4863 284898.0018 382608.4534 279911.2697 260827.9056 190949.2927 200127.7253 253053.4816 253331.7818 198137.6708 241445.3949 198125.4236 213404.5706 95009.87767 141018.9112 1288747.865 0 0 0 320295.1143 120216.8551 328907.0874 420079.4401 278258.9079 303253.3823 246234.6141 278471.7382 292271.1413 311740.9164 283299.6775 86918.54236 169746.5646 282621.6821 363889.278 41447.9166 33126.30125 139936.0022 249180.6595 328880.4219 172723.2259 237205.8688 306846.3133 324589.7433 433411.9498 227646.2823 425193.2929 270770.3429 422907.4659 324489.2538 246996.5564 359857.3536 229091.1581 266568.5493 197627.8277 260823.6127 302133.1838 223033.6423 211943.7517 338546.6705 245657.3551 436415.0298 0 0 1048980.138 0 0 0 256177.9107 217214.472 424368.1301 188672.2561 198796.1642 195543.5303 312382.983 307546.2436 393499.0461 460116.6892 744710.6143 130755.6576 399828.1273 209702.4242 296144.459 309555.6089 234201.7888 334099.0201 392041.8368 377480.7552 240521.4314 254690.2882 40633.8941 226705.9963 319537.9385 0 269905.2525 151895.418 472081.3793 563966.8433 371441.3855 238337.977 362683.1851 304462.4552 266533.5879 354956.9344 118164.614 309093.1193 351374.7374 245683.2769 418066.5781 328708.0272 0 879544.6882 985592.9788 0 326994.0932 389972.1323 190923.9935 210340.42 176030.5876 227324.9669 266551.7482 284009.0631 303741.6582 287535.7879 291004.733 303313.98 279369.6731 325262.4556 265218.2239 191570.6408 193620.2019 309415.6838 159977.2667 295960.5617 179456.3329 268840.5283 199420.047 233571.9301 198340.8616 236073.1993 215156.1193 222196.879 199271.0076 270069.5631 330671.3424 237222.0444 366788.817 303393.3597 252899.2569 324534.2688 265445.023 212749.8896 351850.8612 258388.8733 275850.7782 0 0 1795640.49 329213.8886 206.9876_80.9 C06677 Toluene-4-sulfonate;Tosylate M+Cl Unique InChIKey=JOXIMZWYDAKGHI-UHFFFAOYSA-N 206.9876 80.9 4 206.9932_178.9 200736.7157 262145.365 278897.6584 200338.1058 433635.2337 493730.6058 247298.7884 529361.5683 404532.8773 450685.1156 589470.3551 570539.122 462899.3884 335057.5789 619083.5673 745281.3847 1041765.575 613666.7433 538055.6994 513853.2883 734770.786 525546.302 557992.7655 571803.6681 502227.8959 450394.9188 523512.1868 671192.2313 579557.6712 314093.3257 533580.9199 463166.5885 598320.2617 517360.2889 512731.3766 460456.2601 530940.1292 514914.9704 498065.7623 466178.612 512747.2553 479837.0244 551039.2675 542048.6428 532827.7771 521341.1864 240049.6182 282220.1377 0 621371.5873 328760.0581 459599.2044 568704.8121 651980.0428 502178.2676 575389.4573 803224.71 708203.3988 749611.0913 779848.8158 763441.968 630707.0462 638685.2467 572614.3705 467744.843 424086.6567 453060.4148 435538.5892 499708.4682 403910.1883 470786.2295 587149.8101 486574.8442 478633.1947 448765.8531 451574.0098 443072.2606 209532.6241 445373.2294 338426.9121 563436.951 274290.7992 502497.131 256456.7241 415384.0513 433994.747 501200.4428 284998.833 429083.6927 373011.0658 522244.735 544889.2623 350610.2115 508269.7432 181362.6386 286975.7168 228646.6784 196163.8217 263503.1762 188895.1826 372501.804 502004.6413 394730.4739 445850.7922 526211.4942 342516.9773 444140.2102 341208.8642 451531.2625 500090.8677 657273.3205 604043.1539 517381.3752 450597.5061 607671.0681 680526.845 571863.0743 499953.5087 536081.7695 556820.8417 398643.7816 563324.7542 391751.6342 556189.5597 207489.177 532274.8616 680859.2111 645631.9683 313789.0209 463168.3445 719167.4231 703949.7553 474635.6849 609868.1002 656478.7023 618423.8571 697540.1436 538901.899 334318.8519 553072.2935 524919.0386 529969.6504 330739.6895 187425.1567 379647.3182 214134.8827 296746.5776 160671.9912 553602.2715 485218.0777 532239.7242 511181.685 512121.8791 512301.7977 494341.3837 492656.8361 323594.254 497246.7507 549575.9958 522263.397 512010.0271 665880.6329 488307.7418 503496.5337 539807.4508 594121.3732 622640.4615 603752.1929 554326.7225 447977.7139 534836.2043 665653.7444 524221.405 707300.1237 433547.2073 461342.2427 696439.7275 242111.0308 547598.0853 600875.4856 565387.3379 512461.8138 389481.4802 516126.2621 593914.3872 591094.999 559159.0495 359844.0704 217837.1457 0 0 206.9932_178.9 C02080 Stipitatonate M-H Unique NA 206.9932 178.9 3 207.0114_133.7 378386.7248 0 0 324245.3571 334791.4142 288392.3133 394658.2381 226115.0332 578280.8082 403299.1317 245332.8153 0 254976.3528 394804.2981 385172.1277 362106.3358 666119.2006 372217.3274 583175.5291 704981.7332 565525.9449 0 503219.3906 380042.9013 705561.9244 663395.4475 339115.9096 475397.9306 247164.4817 435510.7984 626777.0682 568195.8209 0 494022.2858 626514.8455 0 496656.0361 0 254426.2144 0 0 0 302879.3416 0 357547.4905 260090.3192 239363.1992 0 0 458056.6503 196267.5129 312261.8201 697991.9142 557539.2538 464282.6386 545990.8926 645210.7665 422903.5556 475823.9534 0 360498.7177 406079.1265 506014.0411 151916.1957 378196.228 380432.2823 742596.0625 366190.5226 349454.6767 381996.2452 304000.7673 435298.4902 326569.6816 495629.6764 352851.0364 350925.3588 535732.3563 540927.5585 466214.356 536655.0977 306178.1017 314314.6682 344288.3311 427484.7154 476914.4661 417780.1594 188601.0412 544159.838 352935.593 610555.6167 514743.8465 491039.457 551688.0662 673333.9133 297032.5593 199059.8963 486453.2641 303249.043 265939.0788 0 374518.569 261365.9366 550343.9582 290724.3337 472121.0827 592489.5196 431995.8782 658295.3333 502886.4164 395992.0378 434388.0464 470807.7823 575173.2973 278645.5929 444955.6204 622505.0794 526800.5803 489059.0006 278402.2752 373044.6516 532251.3065 786008.7518 514309.3613 564280.7302 352894.7352 440302.8532 343801.7621 584130.9421 556782.308 418213.5719 579183.9382 478953.7986 475395.2775 248914.3593 566448.0346 371901.5369 503666.9467 485587.9645 507487.5811 545096.2246 215446.9008 305906.7419 335602.0929 309236.9818 415974.5024 334216.2045 221404.632 266684.4913 779071.3666 440247.7137 706810.1845 437596.0061 609441.1723 519503.2003 486604.4531 0 476313.4822 458313.4391 620082.7353 371764.467 508334.1156 0 0 528277.4604 599123.5502 532329.8171 373311.2678 544100.7029 453298.2006 0 0 181145.1695 306324.6145 274596.2845 0 0 357945.0502 382711.4011 0 515432.1017 421058.5116 0 182733.9244 0 515697.7539 293812.6536 252778.4151 352969.3587 185419.3329 467553.3214 688470.3816 207.0114_133.7 C16201;C16202 1-Naphthalenesulfonic acid;Naphthalene-1-sulfonate;2-Naphthalenesulfonic acid;Naphthalene-2-sulfonate M-H;M-H Multiple NA;NA 207.0114 133.7 3;3 207.0778_252.6 0 7371756.428 3904442.953 2140213.843 0 0 789131.8894 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3099120.056 0 0 0 1848218.17 2199981.196 1686472.407 0 0 5055319.005 5148390.03 4858134.467 0 0 4374902.767 0 2386180.38 0 0 0 0 0 2614700.923 1918638.744 2518592.486 5530420.483 2161994.317 5203821.759 3945953.089 5163975.315 5374028.887 3706921.637 4696871.177 3611747.374 0 0 0 0 1613557.364 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6086166.695 4097896.409 3855490.479 0 3041081.497 0 0 0 3470499.795 2798698.435 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 0 0 0 0 0 877930.8314 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.0778_252.6 C00328;C01718;C05647 L-Kynurenine;3-Anthraniloyl-L-alanine;Kynurenine;3-Anthraniloylalanine;Formyl-5-hydroxykynurenamine M-H;M-H;M-H Multiple InChIKey=YGPSJZOEDVAXAB-QMMMGPOBSA-N;NA;InChIKey=CKAXPTWYSHDIBN-UHFFFAOYSA-N 207.0778 252.6 3;3;3 207.0868_18 0 3438786.074 4545476.844 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 1696499.383 2664185.826 3528094.205 2697125.242 2824284.94 2507195.969 2524190.082 2857659.446 0 0 0 0 0 0 0 2596549.477 1718725.645 0 3355263.622 3580515.245 3726571.652 2739997.072 2853784.92 2711484.128 0 1384334.471 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213409.0748 0 0 3230645.236 3185071.248 0 0 0 0 271089.1488 546702.7916 261493.504 4154727.777 4113632.13 248290.4023 309517.9428 238859.227 228284.2406 251876.7907 254127.0336 238136.1046 262130.9935 268261.9031 237461.2356 247325.3328 269262.9927 596395.7131 258278.1916 244788.9672 256333.1009 251432.9947 286221.7098 265057.4647 776830.4 250513.4602 259839.6332 2378311.514 281323.3026 245387.0384 248043.6979 250308.8927 3273119.497 242924.752 250829.4865 209677.4296 244509.6408 277429.0435 280584.2089 256264.4586 262270.9965 238446.6938 264391.4308 288003.0105 269740.0904 254804.6211 290149.2706 239814.7817 428413.0153 359928.3556 459009.6344 363366.3914 392016.6896 367048.8253 379919.6156 364368.0438 1470605.127 397322.5348 438630.883 515699.8686 416058.8801 451813.186 411429.2452 364571.9199 377873.2562 409157.4823 318588.3496 413473.072 382266.0908 401665.9834 384924.0787 437995.1946 343596.7359 4727747.043 383189.2319 443339.0293 358010.5268 350909.6849 408911.8179 1559805.377 436017.216 301936.3531 385435.6686 389889.2862 398567.3191 459972.0311 424843.2832 390369.8514 419785.6349 406919.9099 349369.8501 349447.0951 320329.528 679678.3466 207.0868_18 C00386 Carnosine;Nalpha-(beta-alanyl)-L-histidine M-H2O-H Unique InChIKey=CQOVPNPJLQNMDC-ZETCQYMHSA-N 207.0868 18 4 207.1016_50.4 542424.6306 1653411.37 1439054.778 1195845.763 308685.2202 118527.5878 378990.229 171183.5486 150977.4205 111397.0184 357836.0468 190078.3273 134011.5593 454140.4296 201840.1442 228661.1195 182801.8245 263812.9404 137874.1789 176544.8045 145797.9832 277598.3434 312208.1262 171534.5405 96538.47557 222156.3204 235003.9224 225097.8854 576967.0858 328123.7459 235123.5399 223680.2473 407632.466 174650.0635 185287.1342 220342.5775 162166.4405 165990.7825 191182.2259 630816.1456 167065.2893 113330.037 140879.9955 349579.8768 816130.2949 638250.5435 957780.9846 1167513.165 1031965.018 594462.6971 1194754.184 1173617.379 230628.6063 1242075.225 262291.4918 333271.3692 577332.7598 305339.1026 203549.9309 378638.4572 289327.214 266318.9937 118552.9658 364155.2001 219988.8257 184394.0305 596101.6596 310337.6855 227036.1117 204444.3699 281978.2022 118874.6943 229139.5592 207836.4158 268089.1321 480348.4601 227367.5258 251749.83 314490.6783 283521.7831 119230.9539 257149.3102 511233.5543 190790.7006 280505.789 110993.8199 135592.3644 212855.212 263660.9435 1315628.72 192404.8176 161309.5892 151266.5223 189312.6024 923638.5426 834476.7936 689119.5184 510652.7963 499972.5644 414517.6583 238665.1227 765618.2237 2028991.907 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 160389.668 0 0 0 0 0 503158.3248 520846.1703 448028.7631 664886.2673 1039763.969 880784.8758 0 0 0 0 0 0 8537.713926 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 797467.7566 879683.0611 571536.9753 367825.5596 207.1016_50.4 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 207.1016 50.4 3;3;3;3;3;3;3;3;3 207.1381_177.1 0 28792.62589 31419.13658 0 0 0 0 27104.53776 0 0 77820.53947 274847.7725 79785.1137 0 198785.9962 0 51631.79334 0 0 0 174731.1694 33232.70522 163319.3075 294266.6846 219787.8932 168074.0533 183755.0407 89621.81987 0 442306.3294 294420.9077 32272.833 568219.9006 0 52188.84097 2306526.936 271119.7146 111908.7659 110048.437 1103398.427 56118.63292 30353.51755 67877.55024 521671.4603 136616.5203 417033.2692 31810.59285 38112.71704 71174.14827 0 0 0 0 0 0 0 0 275208.4763 0 311471.2263 0 1302674.893 490156.2187 299494.3534 0 0 464803.4141 0 0 0 0 159004.8273 1196659.569 990853.7648 0 162912.8906 528337.7333 129840.072 110664.0535 0 93612.58911 124336.8492 200461.9221 103074.2567 44111.48793 600488.4716 0 99866.49796 0 179212.5063 0 0 0 771562.3519 0 0 0 0 0 0 0 0 927113.2316 0 190279.0741 271343.3229 237722.3249 0 0 0 0 0 0 425748.9562 0 0 0 0 0 0 0 0 0 0 183234.8103 0 0 0 0 0 0 0 0 0 303754.358 363938.435 172753.9074 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287086.1219 0 0 89023.17143 132234.1866 65221.51118 0 0 0 0 0 148073.3452 207622.5248 0 0 0 0 1146008.8 0 0 0 97950.50566 93050.50462 0 160414.9858 0 0 0 0 407437.6575 138828.4378 0 0 207.1381_177.1 C14236 4-Heptyloxyphenol;p-n-Heptyloxyphenol M-H Unique NA 207.1381 177.1 3 207.1649_211.5 605633.1101 284914.1391 0 0 373479.4709 351707.1346 290256.1457 449380.1834 241366.3957 678455.9506 688084.6643 725345.6468 608838.9282 487798.8225 317993.8422 212007.3659 236138.0052 562352.5182 668480.2471 483659.5095 358112.6294 592862.0396 438692.0759 626240.6249 276722.5163 324480.199 359682.7843 551360.4107 324789.3169 912915.6908 415514.3793 624253.8775 332353.4918 658859.722 718689.3775 938648.2156 649910.6582 551888.5723 583213.8781 467499.402 631816.0053 457557.4762 660413.4997 423928.1165 178032.0399 261072.1462 19284.16376 0 205628.4838 131039.5895 0 1965616.437 369147.132 460753.0969 467729.5318 440973.8321 632605.8423 454377.0804 689580.5688 695539.0355 641444.4885 202834.2876 0 379704.2346 450601.8609 453540.9647 523210.8319 561521.7917 472067.58 488210.8087 1111670.629 516253.6998 140497.449 176452.4524 1074513.773 696187.2029 296683.4399 516908.9787 243928.913 588123.0691 134525.7751 584179.2042 695994.175 652384.0912 650969.9078 713737.5034 629853.6707 797166.1965 379252.6509 804913.7272 524579.2982 600393.5484 240640.327 159720.9966 0 0 308522.6542 129124.5595 46467.62989 63257.81198 167475.7175 176846.9667 373791.8335 1228921.769 360837.5564 445437.9236 478606.5816 546246.7569 574670.9282 322176.6322 319754.0765 0 541289.1827 327600.8288 283457.1747 0 329472.2506 744079.4886 0 412137.0724 154816.7377 0 496429.6464 734404.3924 632226.9319 402427.1193 969281.4766 554747.8985 0 1060585.552 1116653.231 346237.1122 545431.2366 592972.1247 748885.1394 512480.9277 963075.6301 452623.0521 862657.7861 0 143175.1853 195562.5001 0 0 832937.9899 0 286308.078 438818.8023 310012.2394 335081.4435 985592.1061 1362424.617 1472068.524 562887.0926 1287886.453 345649.8658 397047.0814 353195.8001 313617.6482 0 0 324014.8219 0 341234.1469 515794.4139 382645.5468 319460.3609 275172.0461 1372739.896 393000.242 312186.4145 0 312355.7002 0 348449.6757 522565.5284 317453.116 346442.7448 338070.1687 379435.5568 0 414849.4057 389905.0459 347391.797 347179.5617 0 304015.4736 283209.8197 297244.2021 0 0 207.1649_211.5 - - - - - 207.1649 211.5 4 207.9115_29.7 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 1202197.722 0 2340211.356 1455152.047 0 1984446.74 583448.3624 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1406505.418 1255678.375 0 0 0 0 0 0 0 0 390417.4613 0 700372.8455 0 576427.7738 0 0 0 0 1749533.453 316950.5277 158536.6038 0 0 1804982.834 0 0 0 98566.18899 701911.4415 0 0 0 0 0 0 0 0 0 0 0 1835397.25 0 0 0 0 0 0 0 0 0 0 207.9115_29.7 - - - - - 207.9115 29.7 4 207.9183_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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2538409.571 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 1309617.056 2220919.329 0 2523262.54 0 2917134.01 2872052.274 2583379.745 2248815.079 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2423371.002 2536039.5 2073647.049 0 1293727.431 546124.5366 1090957.11 1451704.066 1012241.449 0 0 3234846.726 2249547.383 2670503.841 2563938.793 0 0 0 0 0 0 0 0 0 1341100.054 0 0 0 0 2972278.408 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.9183_34.7 - - - - - 207.9183 34.7 4 207.9439_163.2 670640.3159 0 0 0 562270.8579 580234.8275 980358.3026 917939.4139 801578.2918 702801.2295 711495.3486 678343.0713 758588.2547 797427.4451 987451.69 697211.3149 973784.8467 1134413.149 928211.71 987790.6624 882670.9061 640647.2607 1156257.049 894632.7186 708305.6189 677657.5649 973931.1263 845401.94 819897.5305 539863.2215 956080.3212 873521.7818 811586.8413 787165.4485 784005.1833 559931.9487 880224.308 573922.1195 415720.8589 0 387879.4958 185700.7456 0 292075.7426 0 198434.5025 35994.91413 0 0 264622.9875 292155.7521 0 883823.1612 855353.6372 771493.214 1016590.472 982585.6132 980540.3028 908523.162 812954.3713 1049985.066 894058.0328 699422.1072 702790.0336 265520.1718 720419.8174 738853.0197 712011.9189 730389.5812 696467.4702 751171.4275 749660.83 930251.6615 990734.0254 731844.4139 0 608471.0049 680263.2875 788463.2638 769639.9325 781921.6885 719389.0674 749028.079 540299.8391 777403.3874 616046.4783 768460.3263 706610.8245 790888.1348 601819.9236 876313.1215 669656.5004 664881.6361 629725.7281 0 0 0 163447.109 0 294514.6574 609056.1786 583087.111 0 351077.8186 671923.7733 602778.5519 840394.7434 402027.795 476234.3481 612179.4624 638893.9472 1004753.347 0 772655.6838 989617.6036 932741.0788 834918.7362 660929.2375 774315.4945 0 1061619.888 949676.0286 698567.6357 841831.9642 719011.5192 527378.2588 837888.5734 0 303557.8341 413342.7197 0 596756.7928 463213.9486 745458.6743 656109.168 854217.6867 451649.2573 633715.0347 0 1077146.088 539281.2719 886780.7026 300356.5329 0 0 0 0 0 667106.3797 636951.631 712380.2035 772618.9554 889947.9635 951946.5889 732775.0049 531456.5794 833286.5609 0 630338.2323 827487.5458 0 0 0 507511.6885 675407.2839 845256.9781 645143.1719 1085100.504 1110906.356 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193853.7542 0 0 0 0 0 207.9439_163.2 - - - - - 207.9439 163.2 4 207.9982_72 0 1013915.69 0 0 326983.0932 0 0 0 523425.0884 0 0 1332153.787 850868.3279 848394.0631 0 1040440.895 0 0 0 0 686017.9293 882979.4365 605241.1254 396710.9675 244337.4252 116511.139 0 772576.6554 634923.7347 0 557964.2783 0 0 863703.7854 0 1129323.424 171426.6517 627797.894 251913.1893 0 213256.1457 857422.6219 736713.1905 0 0 0 0 0 254709.9026 293565.7165 0 0 0 0 0 0 0 0 0 324248.0145 0 0 320292.0129 185920.5967 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264399.0536 0 0 285345.718 739778.45 0 0 0 0 0 528550.2716 144300.2412 0 0 0 0 0 0 115336.5148 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296463.8077 0 0 0 0 0 0 0 0 0 0 0 0 425518.6517 0 0 0 254482.31 0 367974.7379 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345897.7465 656745.5526 0 0 0 0 0 374607.3133 444493.282 305023.4873 508477.7295 0 174873.3566 0 0 509695.9817 350573.341 0 0 320168.517 0 0 348420.0881 0 0 219659.8841 501192.5394 187669.1362 386860.9129 739189.743 257955.3641 0 0 1862445.582 587014.2564 158950.8322 784054.4332 207.9982_72 C16391 Trinitrotoluene;246-Trinitrotoluene M-H2O-H Unique NA 207.9982 72 4 208.0167_19.7 0 0 0 0 767254.0068 0 0 0 0 0 0 752983.6636 0 0 0 557921.007 0 0 0 0 0 863793.0363 0 0 658540.4923 0 1704235.066 0 642703.2507 0 0 0 727727.3646 0 0 642382.0891 0 816299.8198 0 0 628632.503 646273.4655 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 833849.1448 0 0 0 0 2189234.361 744347.6738 798406.5216 0 0 0 0 0 0 618157.7456 702567.2514 0 0 0 631067.5745 802208.5222 616701.4435 0 789134.0531 0 0 569226.5067 574232.7571 627044.3562 564307.6684 0 0 0 0 0 0 208.0167_19.7 - - - - - 208.0167 19.7 4 208.0532_19.3 228266.1082 0 0 0 124225.4035 168293.8706 0 128749.2461 0 134545.221 198168.2433 0 241996.013 184911.175 211422.8411 185503.3897 161717.7464 73400.46542 185327.984 76528.47427 109135.2225 102016.4701 66716.52143 80198.5819 131595.2648 88646.641 67966.77206 97957.08186 0 83826.33807 76831.99312 60962.89803 116506.4955 58116.17352 69869.41177 65933.54867 215056.2441 100757.9256 72216.03603 0 74658.30402 149573.8159 432061.1079 94041.51217 63340.40357 86335.83902 45824.01284 226403.4377 45990.59528 165552.7069 0 117844.792 181532.0889 195340.9577 58815.50664 1124610.37 319223.7112 198215.5114 0 165013.2762 0 214358.391 206101.2091 232685.1306 0 91448.28099 146273.3439 0 0 0 0 0 0 0 0 56563.24461 0 0 405462.5464 0 62142.18108 84559.69585 523780.2663 0 0 0 0 46176.14578 145725.0154 0 116848.2356 0 141908.9606 20899.0924 0 0 0 0 0 0 872852.0296 0 0 80527.43971 0 221753.0087 0 583688.233 56357.65689 0 181595.617 65914.18637 30238.6603 239843.491 0 0 95102.47317 1661512.971 0 67897.33004 20640.01095 27085.13037 76552.9624 30928.95809 671907.5113 280755.1403 24593.81832 0 91526.18459 227576.4701 36338.24082 64765.25004 1214150.86 92571.38125 0 44091.41606 44780.93386 42193.68212 60118.02488 51326.67296 1086079.169 207661.5737 0 0 35074.25486 0 0 0 0 116489.0979 292498.1806 0 0 253319.8647 124405.6624 91720.96618 0 270211.5957 0 504551.3714 128424.9074 168772.2757 346677.6619 79831.77526 269260.5752 125883.115 0 57312.81426 864552.8019 0 1394782.602 187286.3359 122020.939 0 576121.7618 344490.1712 0 182951.5183 278430.8228 232489.2162 572834.7882 0 343899.1901 61556.5461 68813.27733 183312.9922 206870.4733 0 0 0 0 208.0532_19.3 C12346;C18487 13-Dimethyl-8-isoquinolinol;Pyroquilon M+Cl;M+Cl Multiple NA;InChIKey=XRJLAOUDSILTFT-UHFFFAOYSA-N 208.0532 19.3 4;4 208.0686_40.9 858635.5768 1581678.45 6008669.852 5456957.869 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 5709319.257 5567032.249 1710224.531 1102105.093 5676859.882 5756159.016 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 4892818.28 5017984.128 925260.4478 1087265.722 5458073.499 5376058.712 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5104504.832 4861792.716 906047.9925 1376077.148 4710781.247 4688967.051 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 4797478.067 4656287.583 1363359.691 0 208.0686_40.9 C20234 5-Guanidino-3-methyl-2-oxopentanoate;5-Carbamimidamido-3-methyl-2-oxopentanoate M+Na-2H Unique NA 208.0686 40.9 4 208.0817_154.7 933442.5476 454740.8411 489365.8341 300015.5027 852771.8056 778445.464 687530.1364 623400.3551 419536.5626 768611.6283 625940.621 561991.6055 465028.0827 504272.1476 673866.8111 732861.473 700445.6403 492198.1291 683774.9218 656854.8452 262972.2458 877114.628 697260.7626 802757.8605 639491.1914 697206.1749 925153.573 635015.3002 611410.4554 568957.351 745212.6059 789244.2785 660633.6249 655016.1652 758991.3707 318066.126 488837.5567 296403.1707 765946.0793 434023.7739 800508.1324 670928.0254 429753.4068 654128.4443 815512.286 503978.7761 598059.145 267293.9194 520063.199 660211.4303 442027.0451 442026.7535 850557.8611 901440.4664 826321.6628 780292.1281 750184.7814 498131.5263 581035.4761 452315.9862 998108.5826 634601.4684 640974.9501 1128309.125 952433.859 805777.5999 545327.5356 615971.695 493498.2812 818091.3262 432868.7184 600705.7763 763161.1913 832226.3389 431438.3949 565387.0494 625327.6897 733195.5359 510402.687 522344.984 637578.1506 541681.1729 325130.9015 724227.0055 627205.2443 659472.9449 627309.0346 509127.1743 611289.4702 786542.2859 542223.448 425973.9529 411316.7818 391475.3442 359024.8444 566447.4013 283915.0787 325229.4475 527060.4636 481071.6011 649157.456 740496.7148 883680.5353 436169.6159 979989.8073 648157.8111 588373.6263 435936.1303 483231.6211 410436.8332 528788.7765 637378.4987 541362.4757 472969.7632 592234.8614 427026.5585 786818.1735 549736.4041 934560.3451 413683.3592 890363.271 850982.904 476901.1553 721517.5672 657384.76 914547.4022 837842.0094 695622.7552 601534.5658 408870.7352 461264.3037 332857.6327 799564.4813 827503.3128 684307.6138 620321.8023 703054.7606 729762.6889 346232.3842 400968.6035 890844.3478 668649.6037 370522.3077 565245.5626 482970.2954 480732.8514 458645.7026 406283.8175 454554.6713 280339.6819 771688.2185 707638.0369 564105.9945 665367.3056 853955.0917 513013.1535 696579.1626 594993.578 1036411.431 775160.8776 387931.339 650563.3484 490360.3323 765149.6235 585760.0703 956885.7951 761010.9924 549866.8597 807404.2049 468482.2825 518578.503 578348.5292 701365.0657 846195.9022 938193.5308 537301.7923 532895.4125 878088.6061 967888.1447 517550.8577 716129.498 332462.5057 612140.9744 643372.8064 427897.0935 576049.0773 665173.0815 358726.3228 508070.8512 875493.143 377613.0238 208.0817_154.7 - - - - - 208.0817 154.7 4 208.8441_26.6 92126341.91 41900676.08 57942515.29 55793113 78735138.31 74878124.13 125679031.4 144975908.6 85225730.85 119272375.7 112185192 111325420.4 114643831.9 130996777.3 124894174.1 131981691.8 146597589.6 158561574.4 150900179.7 120405548.8 112448618.8 116589036.3 149802278.5 102646206.2 87434329.19 95115606.06 119889869.2 153825934.2 121623995.5 109219058.4 132300734.9 145605125.5 108362466.4 118892835.9 118520523.2 89322673.01 133182259 91937281.47 145473690.3 106535809.9 112469597 113203284 107046595.4 106847360.1 69404403.64 72779629.15 60585876.89 53749671.31 51734953.01 26082208.61 38322562.94 43018727.82 74566315.49 85020928.35 96022882.73 138977329.1 117005616.6 133309810.3 141780442.7 133062231.8 129133382.6 116438501.1 93951813.02 133416742.4 131311456.1 119123306.9 129809361.7 120562170.4 132820138.7 128140490.1 133830079.4 129738846 116160180.1 84267866.12 136768517.6 110510516.4 115888738.1 107272164.2 117279494.6 109937838.7 141601411.3 134847491.7 123779107 121803478.6 133854100.1 129042289.6 139297500.4 123481541.6 134414440.1 144783605.3 127039690.6 128172771.1 88223296.53 92615481.59 34991055.22 37131738.1 27196967.87 37592842.07 31898305.95 34399020.71 110277976.7 76708111.04 104769535.9 123585225.1 118663106.6 113490036.3 131662343.7 149886800.2 151287155.4 75367295.56 116963840.2 124361971.7 86462886.15 127227963.1 121142214 135189573.2 134588736.4 139033166.2 130463225 116042261.2 111806735.3 107910097.9 132263262.9 123190502.5 131289794.4 127933990 132135620.3 131562504.5 106420010.5 111776455.7 133389201.6 133230402.2 124569345.1 137908715.9 115916093.3 120712362 145283590.6 133512696.5 115082095.6 123631009.8 88610051.4 109675444.8 35924453.08 28257754.27 22240476.7 35765885.4 43497825.03 45181179.69 117923278.8 95512663.18 118843939.7 114143045.8 122708115 135540466.1 123403197.7 130150665.6 114564361 91110498.5 124162661.1 140672241.9 106386025.7 124998614.3 85547553.24 79198049.74 68393705.8 146313206.6 138873488.6 110354108.5 101296477.2 145207757.6 133828304.8 99272744.5 126278713 120470745.7 100006144.1 133686591.7 152079757.4 126163308.6 136176184 145250832.2 86426001.51 143357318.2 135622000.1 85200002.93 104276324.2 118705777.6 122574281.9 41066409.04 40279337.12 38583081.91 119942560.8 208.8441_26.6 - - - - - 208.8441 26.6 4 208.8785_193.7 415900.8571 68469.24874 68675.81979 0 0 0 0 0 0 0 316676.2752 289183.6125 0 0 0 0 0 326263.6023 0 0 0 0 0 0 271235.5044 220211.9687 443771.4234 0 523599.2265 0 281287.0088 305510.5023 0 0 0 0 0 0 0 418912.42 0 432499.4486 480508.9912 497786.351 543442.4417 398864.0919 0 81048.21065 0 78855.18167 45182.13047 0 85349.0135 142096.0269 0 202429.788 312718.4705 243104.1827 191819.7012 149569.2491 287816.8213 196430.857 254257.2674 953257.3729 645235.0671 405800.1483 397723.6603 474299.4062 385953.3793 428952.1215 304119.5139 428428.6264 273762.958 303707.7564 347228.8205 360909.492 375859.0158 323199.6632 384414.5677 427298.6395 395439.3448 316032.9129 399460.1389 435545.3734 345885.6231 431330.2848 351070.1307 360348.751 385775.6549 388445.7731 334214.1756 351997.4648 380789.1077 318764.4721 56709.28684 0 37738.38235 0 0 0 0 249199.6327 275926.4587 172989.1309 413328.5934 448751.0513 261293.3431 214921.6788 211280.9986 415853.1165 531778.4977 519272.8131 415051.3731 418857.8824 327367.9569 402252.2986 400510.3848 335567.7552 377111.0064 285531.0796 350267.4859 314423.6048 377818.7327 373924.8206 456565.805 0 365142.967 383046.364 473408.3212 601773.0082 544963.5618 450609.1872 320911.9622 311887.743 581541.39 406073.4538 471689.7935 548017.226 401299.3721 313581.4672 522492.0702 537139.123 109832.3528 0 0 0 0 0 152053.7393 229447.7407 215336.8012 238463.8759 358725.423 350701.5395 317184.9428 301156.9503 165021.8152 0 325176.0493 284710.4406 423655.7364 411922.3542 427605.5101 366295.3034 318706.7745 274923.3668 293920.8003 364819.2512 356178.5626 427390.4274 418973.7607 471773.5744 372337.1216 359976.0989 512848.9452 536587.6782 614991.8097 188850.2111 99525.08134 549434.6685 568634.9948 394682.6932 437256.5996 418158.3969 612834.4818 624873.1514 585182.2737 219117.6781 99844.99649 214095.8771 88520.37966 208.8785_193.7 - - - - - 208.8785 193.7 4 208.9044_29.2 0 0 2306142.321 0 1011877.907 1023978.119 342076.4824 1737266.58 986347.8715 1947682.395 1004020.696 562977.478 2072495.763 1618180.437 1956136.524 2716449.238 3350132.579 384630.4737 3828060.932 599666.3996 2283672.214 2319044.356 1363703.848 541026.0521 1169003.074 1420502.526 1037358.268 1560389.931 1151455.263 934449.5496 2138578.542 769554.5152 956709.3692 1407413.384 1454503.247 1215057.024 1965608.558 1366893.757 898817.4458 2043344.481 726729.5927 950130.4405 1794837.899 789579.4115 1275907.251 1348856.241 2582120.784 2238973.747 4685305.735 356480.1833 2089715.804 0 1350888.379 1437048.915 1208750.214 792580.2033 699856.2905 1623522.364 1499218.485 2280191.042 2252706.224 3257127.841 2027976.839 2047681.528 1404137.734 1205142.968 1173241.651 1715917.981 1272111.025 909128.9306 1070161.597 1986544.527 901998.3151 1077094.541 1709897.801 889853.7769 4383589.859 1743458.494 773418.0431 1881102.026 1883584.145 1062304.938 888370.1686 1319828.504 911359.9526 2324842.201 1178407.835 2100417.203 2049146.438 1357746.261 1674120.244 4921854.632 868230.8678 797827.0584 0 0 0 0 2458955.476 3593734.553 0 1479279.722 966726.4525 572881.5677 805214.7311 830717.6339 972827.9476 1976334.314 3872631.71 752974.8496 1312624.736 2699873.048 1555601.151 1014974.115 1265423.87 3066679.277 1704887.74 2295439.958 1154274.008 858028.7516 1883983.121 395292.7249 895095.9266 1298848.476 1889427.14 1386500.155 958628.848 971094.7675 2247389.722 4424902.05 1632063.424 1777484.185 1168034.892 2227561.785 946826.2482 819706.8968 1796445.225 1818382.746 955577.6392 1359698.597 936593.8431 735101.8141 0 1886030.894 0 0 1072849.629 4486261.92 2918183.378 596565.941 827554.3815 2436310.46 1513010.916 5231605.436 888559.7562 1401079.996 2130903.502 938818.4709 1651302.267 1202041.846 1834738.418 1341787.527 1148551.986 1226848.719 813185.559 1199206.342 929950.3742 944804.3941 2092616.634 1025350.527 1840167.668 868961.8174 1828250.9 1290634.519 1331193.07 1361106.289 1345838.547 876183.0179 2354743.9 1050660.677 1428919.983 1408163.289 1689407.922 1456381.147 1655937.71 906358.176 963830.5231 1620905.953 1924752.207 1801726.075 0 208.9044_29.2 - - - - - 208.9044 29.2 4 208.9201_162.8 1641964.09 0 4659802.63 1830977.421 0 3928177.48 4856144.545 5857999.043 4241331.59 7412002.413 7377466.088 6751070.706 0 5022645.938 7509070.474 7463546.618 7276628.124 6830169.963 3781330.118 7086889.956 7246792.146 7636367.01 3603560.324 6643943.287 0 7419026.198 6413300.999 4934452.657 5149172.184 0 0 2736709.943 6847330.777 0 6937906.316 0 6710539.833 3561093.165 0 4896604.699 3523268.467 2743767.283 1948677.681 2920394.876 5246762.951 3302406.94 0 4100561.125 0 0 0 0 0 0 0 5479619.844 6288389.094 6788877.326 7578587.072 0 7365743.744 7145021.126 7330632.348 0 5863702.045 6207835.901 5447170.444 5273709.545 6143536.908 6128713.709 6277848.227 0 4092619.495 4446783.954 0 3648450.128 6036207.06 0 0 6653101.741 6711902.053 0 7112222.344 0 6172910.075 6256508.119 5837995.084 6074661.641 5838503.047 6025940.678 5312302.415 5253064.435 5111649.997 6617051.199 9324116.221 0 0 0 6623249.244 0 0 0 0 4375147.816 2428222.489 5680424.106 5678446.248 6300707.431 7054239.71 6046399.043 4128943.554 4212144.466 7557846.64 6183854.337 0 5844277.983 6227564.508 5957067.5 6547404.945 4368900.355 0 0 0 2860720.344 3173497.454 3069407.602 4044128.847 1871762.887 3503790.966 6122249.16 4877643.17 5653949.898 5904311.781 2750430.781 5431005.583 5423235.705 6181056.25 0 6016096.373 3258464.621 2631687.33 5447790.227 10297573.69 0 9774295.8 3628264.278 5403052.749 1829841.935 0 1906328.038 1848196.579 0 1947382.118 4340554.268 0 4707571.188 0 2037479.868 2103622.065 2126555.805 0 5023197.776 3225852.622 4901892.164 4996994.069 5105619.826 4767219.505 4659757.617 0 6740084.085 15117849.56 0 8119601.625 1955724.834 0 6473581.866 1881349.142 1824287.081 2547258.241 1847651.446 0 1881178.84 1969254.252 1899204.15 1919373.82 1968402.742 1905686.9 5289000.699 5060300.819 4032660.147 1867477.45 208.9201_162.8 - - - - - 208.9201 162.8 4 208.9201_31.5 1215049.141 2618200.03 1472145.958 1953169.246 1637788.1 1572651.925 1430440.4 1419889.127 1457645.295 1858089.997 1979847.425 1500425.166 1507866.368 1830757.658 2005451.29 1856279.384 1514843.295 2026284.765 1530612.491 2102603.132 1652539.909 1544654.788 746798.0423 1523369.644 631730.1527 1583815.796 1581605.517 1702498.018 1107586.536 1090956.551 1115502.256 2010272.501 1125940.07 1622866.498 1636760.274 2042263.544 1487766.435 1521827.117 1752920.992 1862910.617 1324984.006 1727113.847 1835471.516 1290473.429 1517358.495 1536333.295 1164033.463 496705.1387 990081.8429 721884.4698 1022639.812 1140377.731 1835759.772 1897849.907 1917539.242 2083231.87 2100711.69 2119824.318 1974522.004 2201767.658 2039071.883 2095792.621 2048770.163 1167820.382 1783239.853 1829624.522 1926479.672 1875205.002 1807518.621 1797324.306 1882116.637 1863730.685 0 1706852.108 1634642.011 1579443.292 1733294.263 1803641.12 1809344.578 1761635.043 1798636.956 1767250.457 1828728.709 1617510.575 1670412.578 1541482.587 1656872.816 1604164.594 1511797.983 1542449.382 1447984.047 1424478.505 1331110.557 1411959.039 1051992.883 1083429.092 0 1003746.455 1579600.088 1390663.916 1426197.483 1568953.343 1960467.992 1707322.316 1739971.986 1753983.525 1635190.657 2055651.468 1933829.913 1821296.53 1836293.686 2021454.142 2028835.101 1948463.418 1789115.847 1959900.741 1653552.607 1711066.766 1763924.556 1670590.972 1475887.006 1503206.604 1491037.513 1635074.527 1602856.622 1531904.874 1725355.23 1601153.381 1541424.562 1756262.949 1606429.855 1629376.709 1596845.402 1616714.066 1555133.865 1541572.702 1646668.178 1457507.19 1730520.041 1492230.08 1446436.869 1334480.042 864907.3785 0 652397.5479 700757.6661 1269590.527 1158020.968 1654282.16 1827371.996 1937752.566 1970919.309 2031075.354 2003067.417 2278109.469 2173836.523 2180540.387 2191866.162 2029537.976 1919718.738 2185259.344 2125033.481 2133678.966 1923044.14 1862619.996 1995401.469 2005867.792 1842840.035 1968054.702 1112501.437 1046092.548 1021761.891 1003964.745 974772.0062 1090242.262 1180902.914 1128287.843 1125266.846 973900.6854 1297673.868 1262838.489 1189602.159 1479675.891 1223955.797 1191103.931 1283479.297 1310830.253 536602.7086 2296062.308 833830.2781 1250447.302 208.9201_31.5 - - - - - 208.9201 31.5 4 208.9336_199.7 29741272.67 17936386.66 10102429.97 8129564.754 25864161.63 25619949.46 41827661.15 48981812.36 71668096.92 78499448.71 79131348.39 54790802.47 9031446.12 75124077.25 49425876.59 59016343.95 73697878.47 70397634.98 56781084.85 74628232.97 83405607.87 93022044.2 79010721.8 77158523.62 97358041.62 100867306.7 83421360.22 11761733.98 90676018.9 5268338.396 50321011.14 87659136.6 92289398.83 89620922.04 84247765.14 10178688.68 86822903.43 99365948.94 99851066.9 104428133 106067812.1 115739538.7 113431885.2 114240672.9 120339841.4 122115433.5 17440872.57 27355036.3 11924720.12 13221795.63 14478997.36 14925545.99 16120927.78 9237276.571 10951858.45 59494473.37 68193923.23 65753246.43 63912079.86 67226394.32 66550794.44 68132935.41 71190479.17 186724056 80518108.77 15017465.72 77558598.14 103361530.7 69514761.12 99847465.46 11694389.2 61728342.8 30428579.67 1193626.289 88334482.41 89399870.82 63722995.8 87654546.7 88514497.78 88851907.55 91894574.22 92226660.44 88451197.41 92460381.68 63057544.39 92930846.61 90741753.9 89825368.36 88875277.41 94006565.64 88349410.94 87810653.63 94078556.65 95894778.89 23643776.66 26494904.21 13693576.87 12729066.56 19691872.74 20000993.6 17513907.43 13033341 27336941.86 38656070.07 92789009.45 94295447.32 66017527.23 14099140.79 39286938.59 42284854.44 101954506.2 97765451.08 99900954.77 95072014.44 65888790.24 69940204.7 97744273.14 68499713.61 43605541.03 97222032.54 92906452.02 93983814.46 97245851.38 72333415.03 42898667.68 99210233.01 69169695.85 72428155.95 41335442.47 103969277.1 105258611.9 72589063.52 43509521.78 68694258.72 108908496.7 101791476 103863520.1 71441831.06 73197808.11 61814592.72 105925766.3 107517539.6 0 52190079.87 34127961.64 11364884.69 22717777.47 27914405.04 21029901.89 36986560.29 63251822.58 40226722.56 87504493.66 88930677.36 90992738.24 96783780.92 11720954.51 18695285.57 43162811.58 94759598.86 97417160.36 99619828.34 66494378.08 92979353.5 22621432.16 92331719.53 43044597.21 62676781.37 91745207.48 110301824.2 111655299.2 39441104.93 72735794.71 108906616.1 77588631.09 77278171.27 119048211.3 52379760.31 57253385.67 110819284.1 114857251.1 110554729.8 43676756.68 77974154.3 121698427 5672191.863 6194831.833 73225944.66 53058358.25 41074533.69 56923665.77 208.9336_199.7 C11510 246-Trichloroanisole M-H Unique InChIKey=WCVOGSZTONGSQY-UHFFFAOYSA-N 208.9336 199.7 3 208.9525_30.7 1392500.55 4047620.797 2473649.108 2072815.737 1395209.091 586546.8822 370431.7649 2105626.353 1121896.197 561581.1122 850465.2992 1193341.583 571831.4522 447369.0787 609651.5167 427160.4521 1311225.144 914000.7184 1059013.387 511478.1742 1804034.181 434594.4223 1093354.747 1276128.421 1149248.573 998745.2444 969504.5293 1519207.449 1711952.941 266025.7894 0 358443.7637 1352086.961 130363.1977 987527.971 215653.2095 1314834.089 971196.8038 1100909.936 640081.1653 0 618925.6204 1734886.037 424776.9471 324511.5892 1002237.199 1293001.127 1714405.372 5582716.689 5931416.814 2037283.452 1783302.69 956518.2917 759299.1585 446550.6353 1167521.287 776618.1012 0 146018.8567 934319.9394 869246.233 442387.0842 103914.4539 176676.0846 0 868532.2741 414874.6259 1402969.342 0 805408.052 749119.9773 747309.0018 1244758.545 583660.0969 440219.6474 1570224.137 667797.403 0 1342829.447 331497.2179 400212.0454 355715.1723 2203202.38 339195.3317 929194.7717 1136011.764 109390.3837 458558.2352 801025.8574 730153.2645 1103055.326 1370735.326 1265114.317 1071094.528 1474450.372 1492321.449 4133089.145 4618273.903 1498930.294 1374618.014 493586.7623 0 615275.1937 1404918.223 373393.4189 0 0 918959.9533 887024.802 1494951.573 1152185.737 1530875.911 0 1401835.653 0 581311.5229 1429976.511 0 0 0 0 0 0 1619364.908 3834249.769 2588917.82 0 2185527.385 1085566.349 2148091.176 0 1131464.919 828394.2549 1343593.27 1490714.799 970952.5624 0 1236491.375 0 0 0 0 1218378.885 930586.4503 3287769.399 4450916.264 1396100.45 1551326.308 0 483947.6262 1112278.129 0 295020.281 188199.827 550061.7375 488591.2124 0 537848.9261 1229308.94 712864.6951 0 874401.2018 50419.57385 0 49839.25177 57248.15144 1025799.639 0 65942.28075 1227492.051 2122519.518 0 570976.9571 0 526428.4541 1551720.862 965463.1047 1004586.182 0 2748553.367 0 795476.1879 0 0 0 1324629.365 0 1531851.394 1382863.696 4301131.381 1293614.845 208.9525_30.7 C12935 Calcium glycerophosphate;Calcium beta-glycerophosphate M-H Unique NA 208.9525 30.7 3 208.9565_80.2 0 323503.0921 0 0 0 0 323855.8368 310923.5968 161464.2159 177243.9654 377276.4126 368574.9435 97276.8065 35042.16057 326819.412 477199.9568 650211.1637 349738.0733 416729.2509 337715.737 413155.8973 190783.8185 120249.6029 157872.8894 114498.2835 133511.8509 0 347936.0221 188108.6754 194960.4543 157986.5732 0 355515.3776 267245.6175 176977.6204 284221.9705 263879.7098 0 0 197574.0998 183391.9872 267467.3551 398754.6455 274151.9646 305720.1252 207934.2702 0 0 258294.6936 464202.0086 0 0 174585.6403 156892.0603 196264.9414 113781.2301 202369.3132 235558.4762 190403.0517 284383.7179 206383.5989 246195.9525 268714.2079 0 0 0 0 0 0 236406.1058 171228.3416 0 0 199942.1642 144256.9627 252902.9327 155336.239 214936.702 169571.5918 128201.0894 886485.9493 145847.6965 225325.1368 0 130330.1081 149887.373 200891.1454 0 0 173908.9755 0 144196.448 0 0 0 0 709158.4962 0 0 0 0 0 234062.1855 223143.1425 221135.5757 0 263499.5962 0 0 0 314688.4075 229028.0848 108521.0743 263240.9205 0 0 0 0 146428.8045 0 0 0 196254.6679 145846.301 638547.6855 424543.0568 0 261352.063 0 548622.3878 0 100010.1728 125464.75 112220.1099 226045.1697 201173.0961 0 169840.4782 236153.1248 221192.4458 230395.4498 268400.9081 0 0 0 0 0 0 0 378109.3523 190209.389 0 0 213180.9003 0 0 0 174339.285 227768.6702 193126.2221 0 204807.5322 201788.4605 0 205323.1207 201975.5316 159721.8897 0 0 0 198325.5343 0 0 214487.6732 199844.6962 0 0 168342.2832 0 184745.4696 0 0 0 0 0 0 0 0 0 0 0 208.9565_80.2 - - - - - 208.9565 80.2 4 208.9599_167.2 0 144100.616 0 0 2287566.572 2386071.223 521270.1402 875679.1103 1678075.167 1887458.031 1786495.432 1449662.966 1124139.061 1200890.933 747474.938 1081108.458 758555.2393 569602.0876 688030.775 688136.4222 695967.5216 1475972.789 441494.2084 502998.3086 1145529.595 1063049.571 418497.7823 460062.6225 544275.5536 536193.1753 529692.387 420222.2529 681244.5925 354111.6776 562697.2355 594741.3546 464928.4468 677360.4069 285639.9972 403076.4078 386120.9478 572516.1898 866947.8086 588735.054 975503.2507 1101542.664 0 0 0 0 0 0 201498.769 438509.3881 976458.5959 481566.6422 769295.3341 535469.3144 660075.4915 509887.3281 625816.6123 749448.1401 1062031.322 1383376.109 936932.7003 709493.1009 791691.3247 836044.8532 693600.8237 893036.2423 848895.8892 617100.6217 493547.2893 493749.294 812921.3665 1360106.471 696565.7313 891669.6852 746634.0378 845403.1629 917063.6302 770776.857 794611.5492 1566419.358 790749.2567 1452698.162 566391.8579 0 702886.5234 1097678.169 649648.5118 589792.752 1281787.296 1302926.11 0 0 0 0 0 0 395480.0721 391044.2621 0 552969.1014 1132119.317 780113.7286 619024.1238 863534.1182 734793.7711 769676.2937 872496.8111 461455.206 1960691.871 992322.3985 420243.915 627975.2328 412364.5104 575001.5558 920691.1575 965836.958 425967.9273 427058.805 635763.165 856067.7373 775585.6474 1150827.61 918505.4076 459279.8416 1885123.724 1336991.025 1355946.972 657250.7798 1107567.977 274733.3701 1176937.574 752920.4759 716809.2679 482816.9963 755727.7584 958022.2632 969297.3292 882786.4522 0 0 0 0 0 0 353726.9824 411192.5893 352225.1656 454729.1876 611097.513 503771.9111 793974.0708 1155977.873 810719.2875 1105481.597 677668.1355 522698.6635 1566252.174 1276017.838 1874299.166 1200174.08 1282689.54 967683.6741 746281.5344 391194.3747 463797.2007 1056886.12 649152.9225 465332.8023 492873.8856 1253028.86 1330813.638 1164372.602 835899.4537 669722.2619 951884.0308 780272.7076 1470526.839 711415.9773 643619.4476 596913.5092 534061.6328 681653.9427 405636.5912 0 0 0 0 208.9599_167.2 - - - - - 208.9599 167.2 4 208.9668_68.3 0 0 0 0 948388.082 1125562.062 101973.3512 325536.0981 415546.1176 220322.8835 354042.4115 632225.2964 238421.6735 468806.6522 316142.4079 363159.2889 342276.1452 185373.4195 323372.9754 287268.8135 404858.2168 278182.4199 225759.576 191738.3938 1308019.333 1169067.649 305252.5517 735056.1014 43803.568 277393.7738 259901.7102 264796.0856 555993.3529 53692.62043 252016.4779 676799.7835 422959.4652 815095.3276 274692.5132 239749.6868 550496.4302 775126.8487 346041.6356 271081.6545 1049893.824 1085366.676 0 0 0 0 0 0 597533.6393 215486.0278 454472.5603 0 0 0 0 323736.8203 0 306786.4887 339720.0055 287114.0077 0 0 0 0 526756.6838 477018.7943 471852.1674 477981.64 0 213564.3684 0 500739.4205 427225.8005 504945.0833 900984.6011 334577.8395 248070.6407 296548.1217 878670.6113 0 0 771341.5379 335250.38 0 398311.6673 836633.8747 527933.4953 444463.2119 928824.0674 777008.4037 0 0 1071808.269 0 0 55515.41572 0 0 377921.2947 516449.3991 390430.2489 0 461500.0529 212644.7102 865415.7061 454757.2136 1069947.676 0 262195.0325 253198.8444 0 0 348750.2596 293317.8774 252777.2633 430725.0431 235528.0825 0 0 546867.5603 491803.4982 384593.6656 491992.3698 0 507584.3149 182593.2302 400987.3932 0 297482.8855 248311.9452 267825.9464 277503.875 0 390677.2978 441140.0216 412727.7505 575183.9617 531235.4647 0 0 0 0 0 0 0 0 0 0 0 768723.0136 0 0 0 0 0 320955.8973 471205.9525 518062.9402 406620.3806 0 296301.2376 0 0 0 0 235382.9107 348261.0086 162164.3709 0 0 440836.441 373019.34 0 411255.1659 432027.8586 469602.5474 0 786237.2447 128130.9348 537528.1162 336743.498 673975.8269 262424.9691 0 400834.5083 0 0 208.9668_68.3 - - - - - 208.9668 68.3 4 208.9726_35.7 974824.8393 2043274.053 0 4509771.957 708708.6409 1008514.117 0 997458.6975 876123.0752 1362016.751 740976.7407 934069.6828 660620.6546 1913651.107 651822.4752 840054.9249 931035.9161 698586.2694 653569.1796 1361415.631 1142888.726 859620.7673 1434654.305 394817.6594 831305.3985 824210.392 1743494.823 876267.1135 538295.9693 2409662.033 1291344.2 1255192.507 861326.5009 915612.6152 893256.911 1030753.95 1187472.421 0 0 1716322.478 1024642.405 1414319.298 799862.478 1423652.98 798214.0397 826556.2957 1249934.789 2124338.807 1842311.818 1919781.452 0 0 0 0 1676592.742 0 1499870.179 0 0 0 0 0 697242.6364 0 0 0 0 0 0 0 0 0 789760.1566 0 0 1334063.5 0 0 0 1872143.592 0 0 0 0 950738.8178 1305182.844 0 0 0 0 0 803904.2281 818164.7445 1226190.227 0 0 1230094.169 899945.0589 0 0 0 0 1664443.341 709190.7331 441917.8181 0 0 0 0 867166.5347 1223551.596 0 0 552277.2626 0 490794.6798 0 0 0 0 0 0 1750800.657 1886723.12 2082208.435 2604704.037 0 467428.9703 949890.1648 2170493.76 0 0 627376.0313 0 915905.3677 0 0 0 0 0 527136.7776 617851.8814 0 1071850.779 715230.2072 1195061.893 0 4443472.266 0 0 1194983.282 0 1048727.221 0 0 1023388.76 0 1868874.251 535632.4194 1705103.016 0 773477.594 681109.6577 652564.2425 805757.4752 603496.8685 809121.9546 0 0 2023863.39 1681923.164 2092908.973 0 1067008.015 1056017.685 0 653884.5389 952624.8187 0 693387.8072 1277085.535 0 0 829415.9726 0 1243298.846 883642.5187 0 0 925279.2039 1070496.936 208.9726_35.7 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-2H;M-2H Multiple InChIKey=MMWCIQZXVOZEGG-MLQGYMEPSA-N;InChIKey=MMWCIQZXVOZEGG-XJTPDSDZSA-N 208.9726 35.7 4;4 208.989_193.5 560484.376 0 0 0 28386.24464 228336.2853 313388.1792 126476.9694 332844.8902 442016.1645 305226.7328 276055.583 405477.9574 347957.3124 205548.9339 431551.3589 305766.9288 206397.5698 285724.0114 175969.371 262278.598 347471.0792 338575.1708 222458.033 232442.8538 315259.2681 353870.4984 286312.4899 351792.6469 0 321700.7215 329837.7426 421430.7791 207277.4474 417805.6155 0 284156.2503 378449.6986 427685.3508 434205.7603 376495.1094 580953.8834 500847.5374 535533.6846 536986.7038 319589.3562 307631.7693 89377.83333 29666.58291 59965.56396 95828.15882 39097.13082 86852.33242 121052.6408 230778.0817 262120.9624 306508.8241 241948.4498 207463.8517 218591.453 192584.2831 204903.3246 217981.4773 1081263.746 740340.7989 615173.5152 357727.8651 429093.1006 379853.6706 273390.8456 288029.7136 395379.4021 342867.4868 338244.8307 409766.3296 371405.0276 395272.7592 335333.9445 354699.096 343922.9503 353090.6792 358067.5324 354712.8033 377562.6293 355448.8863 409812.6604 384607.6428 378689.6451 326576.6127 412298.6197 316781.3628 350031.4798 430981.9691 392691.3969 141039.2821 72834.95422 166815.8948 0 0 0 186422.6699 108736.5455 280689.1353 165887.2672 316554.1671 372069.3422 279214.9484 227741.0023 216521.0225 415498.1929 378458.8088 479133.1886 439321.0348 406715.1867 368244.3491 446980.8287 410062.873 343536.9484 321139.0215 396618.4191 343840.5193 378433.122 364007.4336 377078.2618 467040.3257 462373.2736 423192.0802 376275.9006 443949.7902 513775.7638 448240.4144 440721.1971 433027.3098 420635.5463 435846.3157 490626.3823 530989.167 371375.3325 437253.0165 369165.3365 560475.7075 541465.1647 69597.85201 88193.20326 0 45421.17036 47207.75597 17510.59559 18738.45499 193575.494 230277.4494 270890.7457 309830.9516 344565.3981 354927.955 394688.6212 239544.4294 33042.07767 314712.0209 380999.4429 264521.3698 456158.2843 308037.9321 361833.6669 314336.7916 361385.605 355892.0215 419405.1144 283123.7872 589119.1668 432482.5505 342044.3102 478841.1273 532755.5046 274697.5988 582469.2696 269943.6649 193820.4997 404882.608 436146.3121 419724.7542 385731.5014 440781.6036 433763.9406 632028.6193 599598.5646 616171.4495 184603.7047 40780.98905 115244.7039 217143.6517 208.989_193.5 - - - - - 208.989 193.5 4 209.0033_202.5 980896.2153 239829.438 262598.4827 265601.0481 789364.8836 1223951.362 569584.599 773921.788 1158930.621 1515732.415 1522405.329 1377670.81 1168864.054 1206714.748 904195.8695 1262905.8 905798.9626 982292.5828 1240827.306 1082101.945 1192202.306 1960392.041 772021.9313 1148789.686 1547946.41 1611885.141 1021622.697 1076762.01 1159063.349 657715.3917 1154826.64 1323949.08 1269796.565 1355851.046 1320714.434 1170895.346 1219577.526 1348015.916 1095533.671 1262068.29 1316060.392 1373721.032 1700392.128 1272715.431 1610259.28 1749391.512 342445.2478 129145.123 112323.1241 528829.9769 425137.4112 442977.7596 839367.6187 1106024.003 1316367.612 904046.5193 945372.1724 1287296.087 1621308.39 1729850.415 938684.1606 1561463.969 2118625.101 1317949.54 1228447.417 708522.8919 1119940.082 1158032.894 1160889.668 1159930.971 1025284.965 879058.1266 643973.2892 971343.3078 869863.7858 1419523.67 1095949.806 717572.5611 901709.6966 1139555.517 1084576.717 755402.0468 1174496.299 1364749.855 1267205.64 1399709.558 1193153.431 1282885.768 1268236.475 1067606.37 1146623.538 1254351.538 1388956.153 930393.7223 149348.1812 308875.3569 467706.3739 552345.4132 633235.6582 656490.4113 378811.9152 733520.0389 761112.3346 900252.7063 1232698.123 868221.4956 1280113.581 1377974.52 1395289.179 525260.5991 902394.9473 724644.2735 1519003.599 1109043.577 1044479.042 766891.5955 851681.4789 1455368.552 1355009.845 1327463.384 1028272.667 938137.9168 1258906.716 1235411.023 1245712.196 1559399.79 1160651.435 1363792.703 1375413.163 1435174.173 1496261.902 1231150.077 1487329.979 1203978.549 1856849.213 1128816.363 886496.199 1348054.581 1254007.392 1185684.851 872632.7448 1180722.351 524033.3939 733165.7516 251332.0571 553454.5593 617856.7221 685195.4497 386194.31 422665.3964 810803.7413 1128277.249 1092568.226 1133968.546 1008572.393 1011905.653 699335.8402 1178236.648 1210561.675 922563.1196 1277162.176 1905210.784 1735429.734 1034242.478 1350431.92 974932.994 997809.5287 1126675.827 658172.175 1495541.263 1157302.046 792221.3879 978929.9094 1374261.544 1163400.594 1218593.643 1567274.622 1255613.633 1475079.971 1332071.239 875640.7363 1305649.647 1016120.495 1321768.064 1175190.439 1329712.18 1374280.953 520162.8219 693141.2684 611836.8323 967161.8574 209.0033_202.5 C16478;C16479;C16480;C16481;C16482 3-Fluorocyclohexadiene-ciscis-12-diol-1-carboxylate;5-Fluorocyclohexadiene-ciscis-12-diol-1-carboxylate;4-Fluorocyclohexadiene-ciscis-12-diol-1-carboxylate;6-Fluorocyclohexadiene-ciscis-12-diol-1-carboxylate;2-Fluorocyclohexadiene-ciscis-12-diol-1-carboxylate M+Cl;M+Cl;M+Cl;M+Cl;M+Cl Multiple NA;NA;NA;NA;NA 209.0033 202.5 4;4;4;4;4 209.0033_42.7 10295465.35 3947738.495 1885227.674 1211910.185 6415206.895 6528671.719 2734417.884 3329592.591 4030517.509 5495175.697 5583154.644 4705489.242 3456219.237 4423043.423 2860310.94 3958185.985 3002512.658 2965492.184 4229448.892 3895122.573 4050718.967 6538963.745 2383243.929 4458519.325 5903111.142 6142850.7 3092163.021 3319742.231 4713646.206 4598332.293 3943306.955 4802690.28 4584527.548 5289943.537 4774853.661 4132683.109 4444854.017 5641973.12 3524736.043 4791968.495 4779779.985 5636630.315 7039551.919 5712987.66 6972476.652 6883694.967 1669186.953 1879735.816 2050292.521 2651672.287 2322145.678 2949177.076 3574265.962 4191805.624 7140427.76 5265433.312 5814983.665 6164147.423 6220716.372 6602975.516 5545136.062 6626703.699 10190941.04 4007626.69 3457224.984 2486693.019 3478700.019 3862585.021 2613537.757 4322142.81 3497225.176 4647556.627 2463069.462 2816287.218 2616941.32 5723768.004 3046346.656 3023501.771 4192145.425 2909943.055 3487117.725 4489990.015 4764891.112 5797532.537 3528253.056 6134627.351 3722389.447 4830744.399 3850151.278 5407992.214 4130011.428 4611515.067 5569604.955 5076743.917 1468032.958 1663761.876 1573645.707 665848.8932 1576824.707 1370555.655 2548368.914 2578998.723 5586149.765 3809140.718 4453576.83 4915588.776 3927770.614 4648078.774 4972177.835 4707910.466 3895483.587 2528811.637 7191960.837 4182880.681 3039113.628 3588126.639 4656851.211 5359802.623 4405388.746 5875614.792 2216285.337 2336197.159 4127945.968 5099434.168 5091137.069 5290945.269 4248594.491 4358290.155 6053758.531 5235699.409 5961752.783 4416937.094 5764600.343 4486173.568 7750102.428 5411032.77 5163815.31 4808461.274 8631379.002 5494570.528 5640953.318 4525210.575 1172492.272 1356706.732 1002430.222 1462590.747 1879529.886 1796574.187 2428725.206 2560853.908 5965034.58 2873528.469 2749178.522 3328522.479 5140840.023 4448668.356 4364562.817 4127012.836 3742767.944 4317917.368 7961599.934 6937762.925 7393811.798 5792593.578 5846377.137 4496980.063 4158137.97 2483649.216 2817743.523 5078772.847 4289743.755 4475956.116 2228836.102 5866414.837 7569311.217 6790941.258 5245439.73 3535316.041 4471916.869 4588479.753 6233623.747 4368840.772 4882149.81 4983583.484 6135069.368 4045128.25 4913559.515 2187745.204 1946833.818 1542596.369 5014380.351 209.0033_42.7 C16478;C16479;C16480;C16481;C16482 3-Fluorocyclohexadiene-ciscis-12-diol-1-carboxylate;5-Fluorocyclohexadiene-ciscis-12-diol-1-carboxylate;4-Fluorocyclohexadiene-ciscis-12-diol-1-carboxylate;6-Fluorocyclohexadiene-ciscis-12-diol-1-carboxylate;2-Fluorocyclohexadiene-ciscis-12-diol-1-carboxylate M+Cl;M+Cl;M+Cl;M+Cl;M+Cl Multiple NA;NA;NA;NA;NA 209.0033 42.7 4;4;4;4;4 209.0202_22.9 0 0 0 3356226.457 4797054.39 5010505.175 0 0 61904.48935 2394357.359 1525200.969 154891.5668 0 1812054.909 462065.6135 820469.7577 847106.0209 0 0 0 1862579.894 1127909.643 2832978.373 1070661.316 4889936.27 4390036.7 0 1082635.835 919768.7266 954339.1267 772571.681 0 989143.278 0 1209314.359 960047.0424 453645.6965 1398789.705 1558651.658 0 1783341.286 2345646.128 1849248.359 504434.2865 4516308.038 4523428.818 1579820.255 3285650.961 1008950.188 1512261.875 2288281.622 1354755.818 2893063.751 2493898.606 2449016.837 1231638.93 366593.2932 278852.9524 351065.193 603509.8613 1202897.757 1383752.486 2529522.574 1668966.844 1535558.639 1209632.906 1075336.814 462733.8262 1503475.268 1429476.293 318096.5287 721153.5026 1288237.137 2508475.665 401958.8816 424486.8536 335846.8013 281101.6548 315466.0256 1397526.148 349532.2228 403308.449 3106550.905 2035218.114 1141183.883 949648.5391 387076.1515 1205269.305 1135090.067 1238717.815 349488.9674 1417033.742 1394159.727 6819546.081 2174825.1 1195913.457 959258.7283 602955.7439 799803.773 912397.0994 358863.2902 371551.0099 462081.6637 1742893.568 386683.4453 903001.4786 348874.7963 471705.8123 451747.7209 632473.6181 575163.9333 380630.7073 4620822.241 1296029.669 269256.1956 385665.9948 329627.6801 1242257.736 2239414.129 982347.8537 1278422.992 1563985.854 2502453.719 367813.0752 1063218.928 4000737.249 850591.8542 1178541.597 3171283.624 1917663.571 3077424.259 1050761.508 717618.8114 364491.4507 747088.8543 402338.4829 336537.8401 695165.2205 2082467.52 2271020.64 3139423.192 6655552.554 1359836.747 1766239.421 1211414.164 975941.9951 2037276.8 3008789.143 0 0 181942.2457 0 0 0 1288746.827 3876505.761 0 1354297.98 0 1370812.672 1502983.646 3829960.218 3435998.745 1536684.288 873494.212 492231.9488 1878451.302 0 0 1940296.344 2647599.489 1697624.582 0 2284972.14 2433967.136 2186543.554 2970438.955 575459.5537 3294672.284 1018308.04 2029703.861 2595973.594 1450885.825 2517197.663 1529436.96 1884139.877 1317787.071 1029040.649 0 666816.5567 42525.82178 209.0202_22.9 C01107;C03203;C10387;C10398;C16212;C18911 (R)-5-Phosphomevalonate;(R)-5-Phosphomevaloonic acid;(R)-Mevalonic acid 5-phosphate;1-Hydroxy-2-naphthoate;1-Hydroxy-2-naphthoic acid;1-Naphthol-2-carboxylic acid;Plumbagin;Ramentaceone;7-Methyljuglone;3-Hydroxy-2-naphthoate;(R)-4-Phosphopantoate M-H2O-H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M-H2O-H Multiple InChIKey=OKZYCXHTTZZYSK-ZCFIWIBFSA-N;NA;NA;NA;NA;NA 209.0202 22.9 4;4;4;4;4;4 209.0292_56.2 0 0 0 806977.3272 26385481.5 28483517.99 165454.3389 11468209.07 794329.818 6023921.997 0 14750762.13 5722757.813 1170186.038 2336433.394 4768240.357 3406750.964 3229451.627 1793026.094 3025992.33 9904511.849 9545068.792 11995833.84 5689067.378 18470095.23 19263475.53 3190550.704 19608895.73 6858366.515 6866430.416 2378039.579 1459021.83 12166157.38 3565835.054 482902.9139 33440924.67 7088534.826 30095503.19 7752458.476 10505322.45 17290452.42 0 2217947.398 2466511.821 26545673.08 11046475.2 213074.1725 0 0 552576.4381 0 0 3972476.185 5416368.387 2044334.095 132137.0335 383891.926 0 1174172.917 4170709.772 0 0 0 3155954.823 1518221.914 5178145.841 1089193.353 459328.5404 31041965.54 4256646.097 436956.3154 14479988.42 3646491.932 2897168.536 439971.8254 4377307.597 12410881.4 14237385.32 9856843.112 3630231.561 23619010.81 17705873 15453243.68 10543408.92 2393184.48 34110095.52 14390316.84 3019097.344 12120226.97 29496322.36 16596241.61 22587754.81 21763934.67 20709067.91 193948.8223 0 0 0 0 0 1700608.894 1107139.089 11808764.33 4425013.254 22293850.82 10235510.38 32160307.34 20540701.52 23825054.04 13995186.91 42534041.02 10183786.38 13412746.46 8056172.134 1131735.481 2924424.162 11803178.77 2398786.746 0 8439601.586 2156596.548 1848075.047 762495.9366 1571906.09 13680311.99 641428.7723 3631143.57 614510.3366 6072434.774 14240691.64 1790210.499 0 17230150.87 2452619.924 6665385.825 13759614.23 12535888.54 2254747.327 428345.3826 4378001.685 17818155.17 17849237.95 0 496317.4456 230740.8206 0 0 647962.3581 2255985.81 1853183.664 2950442.974 1016591.882 0 640771.6463 0 3273709.406 1284100.746 3814644.959 5193899.077 8004594.566 7991636.844 15944900.74 22130312.2 2890210.208 7034975.196 1387758.739 9247078.422 1323224.007 1006842.292 13943916.44 12904299.87 0 2692384.693 4832263.16 17273535.14 17384584.73 16246491.97 7871258.073 13968991.06 19002118.45 15702475.52 24565166.78 26796087.32 23669052.92 24962118.06 21762457.99 16354607.11 0 0 0 1137064.11 209.0292_56.2 C00818;C00879;C12649 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 M-H;M-H;M-H Multiple InChIKey=DSLZVSRJTYRBFB-LLEIAEIESA-N;InChIKey=DSLZVSRJTYRBFB-DUHBMQHGSA-N;NA 209.0292 56.2 3;3;3 209.0444_32.8 124216.0894 0 0 171573.4341 131615.6345 137038.0976 375182.002 955120.6375 1129011.37 1503892.915 1499393.83 1131513.454 1519931.523 2590865.716 1261095.128 894373.7414 1601656.317 991340.6766 1759528.645 1730084.124 1504440.397 1550934.831 1113352.073 1303190.925 418719.9192 532544.409 1139438.286 1306190.694 1520805.673 1218080.791 1221467.269 2071712.676 1430223.563 1128315.066 2090680.768 983621.8618 1248885.48 1159377.277 1375783.24 920802.8427 586383.185 1556531.726 240101.8892 1047211.454 333248.97 163230.4498 899545.0856 1995729.045 125344.3464 0 0 0 0 1433359.799 1628827.508 0 1743518.759 1577083.359 1389019.109 1274836.906 1242894.086 1207375.619 777076.2233 1059031.85 783336.3452 1758954.741 949277.3618 1135393.741 2201540.42 1842542.092 952043.082 1635807.041 0 0 1121112.39 3269412.472 945683.6787 1867557.464 1186415.276 1302475.735 1535282.351 1032455.619 1064276.571 1204701.258 2143985.191 880450.2386 1394563.697 1255066.424 1241746.872 848318.8006 1317449.864 1938050.964 0 0 0 0 162568.877 0 0 0 0 0 2019721.253 1416560.544 1507376.813 1446941.038 1376714.061 1293785.816 1187320.538 1108357.744 2290488.5 0 850899.1072 857940.3397 1093573.961 1397360.462 1661638.715 1454604.84 1389509.708 1583069.862 0 0 1186979.096 956273.9361 1139127.169 1792279.025 1364196.137 1480667.018 1369915.685 1097584.699 2411899.466 1125824.569 2092201.864 949792.9566 1855490.617 1398952.253 0 1413639.054 2090435.344 1290431.913 0 0 0 0 0 233028.3481 35511.3871 38000.63629 108546.7646 988309.4173 1440286.293 1164387.961 1344042.561 1261370.129 1689496.18 1377491.33 1797869.489 1114402.776 617369.9388 1439435.868 1329469.219 1847585.212 959444.602 1205349.273 2978771.164 975555.4611 1039042.686 38848.3042 0 1368932.985 1904827.606 1216178.058 948042.4349 946421.1838 2042602.931 896681.3401 2406628.058 1223576.201 801534.0627 1575387.329 1152212.211 1656069.119 1525655.411 1538108.893 131350.582 10075.14728 38514.92261 0 0 971649.9862 819404.6942 209.0444_32.8 C05619 5-Hydroxyferulic acid methyl ester M-H Unique InChIKey=YFXWTVLDSKSYLW-NSCUHMNNSA-N 209.0444 32.8 3 209.0657_25.6 16249477.51 15819644.58 11891864.24 11747544.09 15545390.49 16185054.99 28813497.3 9568289.611 16001592.72 15116368.84 13924993.06 12071505.33 10707163.08 26083593.94 33554822.31 12086833.15 14479041.76 11358458.54 20757703.75 13339644.15 17693142.03 7457051.028 10403529.09 9691468.409 16490083.03 15855543.34 12021989.97 16771181.97 17869838.21 8770148.686 16627039.48 26388749.48 3934794.142 31249770.82 6550519.797 12908323.58 7249096.324 22367222.52 22282192.67 2582702.35 19570429.59 30791203.97 6957230.679 19864102.16 16081550.03 15946924.99 11975497.57 11794732.63 16347297.14 12696490.79 10759206.01 10639842.6 11957468.59 11588581.16 18338821.92 15071447.7 12669297.33 11678294.35 6555009.894 17235448.14 13754822.89 8920521.654 26887347.44 15845766.38 7023673.772 6297484.855 6833192.583 15308913.03 12973861.88 17234974.79 13417455.03 13331120.33 13234699.21 11307508.08 16554263.88 25981284.97 13220218.96 10331480.97 9706199.38 26237502.78 13539875.24 38553065.66 10713010.89 33364622.95 19300423.24 30769505.44 24074845.07 15676168.84 17680648.84 16543040.85 25879719.21 19630756.67 14616821.11 14712652.12 10475713.78 9954298.221 12771768.87 12265624.79 10076353.99 10324609.09 11395549.61 11050491.5 29895500.57 16966184.1 14951913.16 20146591.79 16454674.53 17092895.18 15820521.12 19683525.68 10930837.35 10967322.03 30777293.17 7033738.599 22928313.38 11333450.34 25821636.93 24688836.52 7960967.065 25655268.18 12010082.93 10981635.1 16037519.83 16173957.45 8096077.038 23691643.49 12312981.95 8943102.273 15915235.84 8057199.491 23927224.51 11976269.05 15890252.28 8416454.572 7905325.524 17999796.19 13001232.94 14198288.91 38867663.97 22556233.51 14557892.7 13794842.5 9610234.557 9253641.532 11636779.59 12656535.52 11114372.01 11083450.63 12566806.7 11058258.21 27176604.68 15242623.18 7930130.244 9063438.795 19118375.54 7334857.563 14419468.55 10167550.79 9186418.693 16191183.57 43284881.58 10032036.97 18069555.07 19679665.26 19666567.39 20908878.92 12771613.09 10748901.51 10158044.55 21442697.52 14622560.81 12164612.57 9493033.809 12425129.73 14163375.97 30073022.13 7793952.021 17823864.89 11343632.53 24557916.01 17228182.14 18550125.44 22502480.66 28272524.59 20430829.99 13822656.69 13690416.34 10610683.66 10294140.95 11519645.41 14481908.85 209.0657_25.6 C02076;C08236;C08355;C11165;C19612 Sedoheptulose;D-altro-Heptulose;D-Sedoheptulose;Volemulose;alpha-D-Mannoheptulopyranose;Mannoheptulose;beta-D-Sedoheptulopyranose;beta-D-Sedoheptulose;Thiolactomycin;Coriose;D-altro-3-Heptulose M-H;M-H;M-H;M-H;M-H Multiple InChIKey=HSNZZMHEPUFJNZ-UHFFFAOYSA-N;NA;NA;NA;NA 209.0657 25.6 3;3;3;3;3 209.0807_24.8 14869713.29 6617097.689 13958680.61 14596045.3 112237.1431 0 27365.47747 0 157666.8248 0 0 0 109809.3207 0 0 0 0 0 13474.21593 54753.3562 0 0 0 0 0 0 0 0 0 3461279.58 0 0 0 0 15077.43287 2446709.912 0 67510.51149 0 0 0 0 1008610.628 0 0 285919.2521 14571727.11 14569125.17 6720125.458 6096763.906 15846701.4 16814610.27 105180.0053 201892.2137 417503.5671 102300.288 6695907.384 161101.1197 1555812.615 105867.4976 347563.0767 125940.4042 481935.4693 231579.9785 189145.2347 117207.1415 108877.3091 0 376666.1097 87490.6591 78151.90497 83975.00274 554293.7735 351048.6315 394893.4784 81936.05353 118716.3722 62316.74657 104307.4056 101991.6603 131518.1914 133178.622 497541.2329 92960.14986 220696.7021 94175.6307 157743.5831 72209.78487 103024.4557 278706.935 83022.1322 89700.1839 371685.1641 151291.4662 14962893.21 15387744.07 5375658.188 6035456.135 16947004.33 17182804.24 325048.2614 235847.4758 568968.035 213122.8203 365245.5425 258084.6674 378426.6161 291519.928 394503.9986 270085.968 701267.0854 405788.7656 396019.9389 326905.044 289987.413 236991.9746 238098.2243 307953.0273 346289.7008 340284.5881 357584.6676 228763.3127 236012.797 231003.8615 235581.0068 278881.5669 288717.967 528357.6634 290923.6666 251957.1575 322627.5168 239241.4482 276960.1858 443494.7535 769498.8504 295195.6689 341103.1194 282128.9177 586234.1152 569815.8906 317975.1482 696874.8108 15365335.84 15177656.73 6017275.476 5030112.294 13511595.23 13779891.94 65014.34342 199832.4443 0 84764.8667 34871.30842 149654.3346 30133.04237 118923.8057 1120147.603 1848306.619 0 0 191934.9936 826457.8686 0 62064.10229 0 0 277737.201 0 0 269170.0073 828245.8936 15154.50217 0 51754.01002 804685.004 0 118688.2973 289912.629 0 0 0 21923.96452 59368.95273 21669.55412 250435.2524 111164.7992 256789.2119 13828361.38 13849983.2 5265505.264 16590335.4 209.0807_24.8 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 209.0807 24.8 3;3;3;3 209.1172_177.1 688040.2989 556101.1222 602649.3379 364783.9303 312400.9502 734755.8331 464079.9659 390776.5626 238651.1861 325732.9725 500052.1033 193491.2327 277070.824 404545.5908 525069.9584 532921.0976 471143.158 338657.3898 275669.1976 411645.6677 282210.6554 206527.3738 362903.602 467447.1836 460515.7615 155494.9693 256367.1664 233802.9593 381676.1477 261170.4898 342214.3776 272298.7726 243068.2871 396314.1094 286416.871 261472.7857 283395.2488 92946.99047 244750.2923 227761.3188 227495.3733 389937.2974 192881.028 361938.7142 106833.89 277602.9823 344124.6415 365905.178 265639.9781 377781.9233 320100.0947 311695.809 456179.6827 321760.5868 315491.7665 263587.1862 403712.3481 583009.098 213639.3179 201241.4881 193466.9891 340567.0475 354535.9926 469464.2573 486050.9831 634118.2254 540372.5657 471842.9553 144253.2868 548133.6582 359653.7682 474315.1795 443217.5027 386785.0332 188193.4426 386772.9035 357884.1088 174393.675 313085.298 349882.3376 282188.0804 530839.8986 145509.0299 445758.3556 372836.8363 317285.0468 184223.8388 329968.5629 177111.0469 305798.8598 367542.2225 223445.5415 326884.4272 286735.7601 337210.632 333690.1463 208719.4479 474857.4216 191006.934 343105.7066 207800.314 487752.9027 655753.7532 622164.8578 350398.839 481557.776 357742.7931 457944.461 430888.0803 196502.5144 226975.9094 240156.6755 253181.7734 226607.345 312756.163 232994.6547 564448.024 345865.882 307317.3833 288881.9061 483073.4595 221483.3185 303063.7323 349337.1345 384717.1757 432555.3748 207878.8955 387876.6647 332206.3666 325134.4582 317625.6538 138520.468 233294.0332 323681.5545 160901.2492 334968.2502 293270.5123 581272.1533 502394.2599 384140.1995 378792.3865 488942.3021 398922.918 236693.5374 301141.0479 208390.2657 416095.3469 414619.6098 525939.3802 509712.9619 616947.1049 378018.5744 176742.9847 247772.7704 275230.9257 406946.1703 238710.1704 510237.1437 301422.7017 346125.5339 358191.7509 336475.5905 182649.0814 304721.0725 499210.8294 353350.9396 215969.6516 235296.2985 336301.6503 308782.1044 528233.266 252783.1931 249211.5157 432676.3357 291162.5901 251928.0526 286810.543 404209.1698 299881.2451 389317.9984 294982.9784 310836.724 333151.0499 422437.4748 256876.2976 572179.9306 181075.3553 336570.0377 506970.8455 422671.2315 284811.0176 209.1172_177.1 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 209.1172 177.1 3;3 209.1172_70.3 1136737.042 2054927.086 1824958.063 1521025.365 196674.515 194116.9261 93497.15135 232430.0412 154118.265 248426.3263 267996.8267 163902.2536 326738.3548 353786.8251 221593.0911 285407.1536 179269.4869 193090.4589 124231.8703 132554.6318 227337.5729 174610.2645 130341.2173 243545.0559 117016.3207 318331.5683 242457.5256 266499.0122 101610.7336 238290.0889 240007.4281 115087.2789 231736.3936 80242.40167 152111.0019 403733.4875 165366.0039 199106.571 230258.2607 98765.4917 183341.5438 118102.5894 197773.9047 283687.5435 264607.0626 226391.8505 2113317.627 1920171.979 2377062.418 1491322.106 2620026.319 2258609.042 250763.4576 172685.7989 288790.8497 362179.508 159683.6005 398972.3305 311565.3805 348970.6526 288638.2745 216449.8026 341071.1268 186027.5308 359668.4645 129674.2845 279041.4394 259661.5271 206553.5476 257542.3081 95306.54765 185375.3256 201783.2454 321520.7314 239066.3858 205233.7366 178371.373 195993.9846 200621.3819 168029.749 315058.4924 183527.232 256271.2065 470229.2343 283483.311 111909.8425 229018.9883 195134.4062 177946.4189 237942.487 198934.8174 171930.0862 132438.5455 154943.0254 1836291.349 1509544.811 1778962.84 1936136.065 2134399.552 1865813.602 210890.5949 188046.4938 287065.9075 24851.15394 445831.2388 251372.7317 282635.899 367085.9438 275157.3049 236451.5224 263238.2433 262602.3369 219306.3142 262465.5333 240478.2324 288507.1559 237179.4679 276571.7783 158266.4108 185584.4482 316889.4999 174039.4 338828.271 408621.0915 185308.3309 219474.4947 184177.5053 45077.57977 74281.58171 55362.1109 241702.7706 242577.5603 211159.6 312979.5121 236721.3643 89068.91592 193384.7607 144068.9635 193758.1466 199356.0056 305894.5943 279509.0802 1933048.991 1999012.149 2084212.312 1775198.607 1705941.936 1936774.576 301810.9466 180827.2197 349556.2028 232781.3498 172500.9266 183659.5819 238607.0972 157180.6881 162712.1388 393067.9627 90233.83699 130604.0862 41350.86773 273360.3034 320331.3207 226489.7301 266192.8284 121170.9558 135321.0422 206877.7612 255191.2877 225382.502 162846.1943 257128.6438 254821.5603 133274.6438 208613.8386 46109.25197 130917.5337 102617.361 217910.1777 204351.4207 137673.4623 173929.8098 20933.39329 230323.4049 429729.9942 259311.4426 247359.0068 2163986.935 1725389.756 1930997.682 1174268.807 209.1172_70.3 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 209.1172 70.3 3;3 209.1535_71.3 383954.8246 486192.0865 0 344783.1101 19756.42105 115119.2764 67755.56643 22436.82112 17707.79869 27002.24637 32087.22566 547060.2113 23314.32711 28409.4481 17887.68908 11243.05013 20474.32004 17008.52052 14465.44897 21136.35658 24094.07381 13826.68846 16757.13949 27655.63753 148469.1593 35373.30105 20813.48492 23334.94301 296140.549 27656.30256 25538.51717 182866.1305 164353.7135 25821.15457 33415.95395 260267.8781 38288.45642 124761.0356 29747.48679 56735.03554 91472.1692 150200.5627 155699.3564 20978.41215 102741.7535 218710.8702 385712.6629 215632.7827 237284.8025 126642.7269 434744.7859 60278.26222 141802.3172 122297.0461 223517.8072 0 143461.9606 241717.4633 216159.6402 29988.10314 119321.6933 147611.5197 31395.20385 0 139337.4575 0 0 0 141741.2095 0 0 0 0 111034.1116 81242.36834 54536.11604 0 0 0 84607.44085 0 0 0 64787.61801 0 56780.33892 0 156100.9913 0 220015.7379 0 112627.9605 0 0 89557.34931 569209.4277 272407.9773 126827.4721 742348.5312 212139.7746 73251.36594 88366.13915 0 74001.0301 61435.31359 130729.0515 50944.23462 31998.86494 32094.54299 78693.10126 0 182423.4894 44469.3998 119806.8629 110734.0775 82092.5881 84920.48859 0 38776.37 50362.72059 66310.79869 100962.1351 45024.35727 82431.61847 90729.92047 88283.243 45664.44463 102156.4354 262672.6737 55930.28929 32467.07929 72085.23548 32486.56237 32253.51001 0 44764.25198 92196.98382 31724.86089 0 72591.29912 92324.05816 55583.44087 111515.7585 75017.12845 92697.09085 108933.5164 182256.3865 212777.7745 1932.475842 28912.73606 0 113533.2219 201638.8714 6282.564222 96699.61461 194266.4325 10140.82109 334484.9031 142515.4525 0 8675.690237 0 9468.661218 70672.22243 131926.1216 74495.83493 30766.35755 9477.544388 125749.6535 382586.6768 67491.15923 0 10139.63666 19606.13489 2650.235983 1337.303448 1471.439316 1999.691829 96667.04298 24375.80501 1875.919659 209869.4246 49727.78016 142347.8567 138652.458 2612.038352 0 114455.8871 95846.23807 75677.88876 463215.6582 209.1535_71.3 - - - - - 209.1535 71.3 4 209.8112_286.9 871873.3945 793467.1789 997367.6526 575071.6373 384477.8725 376385.0204 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 500518.0342 331897.5368 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227465.4859 0 1212330.966 1068569.556 661808.1948 503173.4896 608358.7232 610341.1746 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 527349.2225 531888.2037 2608625.061 2338111.134 529987.4423 508545.5623 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1853789.063 0 664041.8388 647304.2773 439061.0071 299735.0781 741052.4698 702016.9679 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 860675.3499 788827.8712 333630.6758 715173.8548 209.8112_286.9 - - - - - 209.8112 286.9 4 209.8327_33.8 0 0 0 0 329813.3221 511065.4432 759750.8684 2058891.519 619297.2922 777709.3145 3152493.666 1111541.067 2176053.672 692593.9415 664935.6186 0 0 0 812787.4013 789274.0474 1102107.48 742691.4779 834291.7685 1154630.78 1255078.461 1155049.215 1003503.235 594547.7025 2633110.191 1158298.583 1256096.912 760882.91 1644698.636 1633575.83 1069246.492 2016925.003 654101.4891 2316499.509 917319.3871 496189.4335 673948.6978 688486.9744 2098817.54 361090.9444 819708.7187 807989.7673 0 0 0 0 0 0 1066546.104 1141153.562 2406010.094 0 1604115.338 515145.595 2465416.18 1577798.809 2286193.64 580090.1568 0 1549046.147 1507105.913 1377825.954 1032120.468 944493.4301 2035025.857 856497.9632 541023.567 791019.5976 1287253.052 1073988.481 658277.7635 2706126.117 0 757463.7472 1025836.236 472326.6784 593904.1625 1905565.347 1491175.532 1332031.866 1053568.391 2135598.684 872834.9769 471816.4247 848428.6287 559318.3847 787343.1546 1003079.708 1291233.554 758325.1601 0 0 0 0 0 0 703048.3781 592328.8188 1121458.54 1937751.93 251782.2628 739697.9116 580700.2923 824278.5736 767119.9928 1102061.524 2363702.07 0 624596.2222 0 1367031.446 428745.5362 870507.1166 760245.8153 940529.6085 312844.0541 788730.8945 513574.7554 666803.9064 0 1312170.939 959054.362 1206952.943 2217546.158 908561.4913 0 1462703.739 948326.3154 3670485.341 1728649.695 710649.5698 941159.3277 2185949.335 845135.1692 798542.7336 1361769.806 753456.4433 978963.7575 0 0 0 0 0 0 832502.0483 1004711.409 0 473371.0301 994915.5745 877867.6433 1217903.442 1155149.562 855032.3344 787324.2361 0 1260967.291 2075077.348 1486903.38 601467.3427 1176216.335 1122983.405 811828.0625 1170134.923 539726.5627 1070885.782 1465081.171 0 0 1699477.088 0 0 527744.5665 1185840.946 1080722.021 2786740.163 620770.2164 0 528912.6613 2178839.071 0 290882.9657 464190.5404 699133.5778 0 0 0 0 209.8327_33.8 - - - - - 209.8327 33.8 4 209.9235_84.9 319638.2089 536069.1445 658668.2904 119607.3497 370689.6071 473441.3341 318682.7932 143135.5843 284274.7524 428009.0986 344328.362 340960.297 258661.0581 410083.4084 362299.5482 354091.4733 284895.0779 247261.3173 356903.5065 221425.1831 255457.8139 448892.8452 277760.1089 375188.5333 407882.438 420567.0998 308696.016 138585.441 378796.3376 312612.7572 352327.4823 325675.8257 304841.6616 412399.0723 396220.7547 375521.444 265291.7573 302256.0186 250161.482 310265.6275 219860.7478 223046.4202 317468.2957 116066.5634 232214.8146 227034.8107 241955.3141 75864.73159 432688.3742 147136.7846 332391.542 243935.2492 465956.5527 540228.8218 308503.5713 54948.82606 219346.6534 315728.6673 424461.0753 491184.5989 251321.0157 440306.0538 332769.441 249626.1261 320934.3007 147090.1532 202869.15 316531.5583 226808.5999 296933.4451 286184.6778 270302.7635 374872.9733 477655.9541 400671.6769 492539.2178 201875.1164 259472.7376 337524.689 408659.0346 313191.1807 280768.5106 329862.5968 369521.4436 223154.2683 154582.5718 183185.1611 455714.267 360355.3736 389813.4874 378553.6216 237419.3198 382349.2324 451598.2384 297763.5762 0 194493.9669 453410.6693 151413.0953 618693.3132 335984.7368 363556.2162 383657.3482 246917.4417 288579.2112 247407.3006 424767.2208 320207.3342 251401.5032 524363.6611 140927.8601 146425.8811 475428.5352 224915.2868 199018.8345 282258.1791 176936.1107 188953.3633 379174.4953 271042.1841 160448.0905 270480.6189 285691.6222 250270.7189 261661.9512 208300.3705 237316.4501 230331.5303 283843.7748 150206.1733 290338.0301 253568.8063 281209.575 275213.2354 271343.1089 281817.8701 156090.1193 218369.4674 415513.4811 439719.1952 299209.8732 280793.4367 360627.9399 713227.6102 222635.9929 0 736799.6034 634049.548 169529.0344 226852.3072 216310.0494 244879.9447 299630.408 333042.7271 219913.0262 287167.239 293939.27 262957.7282 344244.1296 307937.2549 159998.3929 254010.5776 193860.8667 203184.5473 149458.7439 317662.6833 169931.0721 170014.8421 196256.8607 355928.7309 222787.5813 337231.2238 289077.1355 293237.8055 231241.9676 299824.0354 278753.1434 278458.7892 336540.0494 292429.0923 329575.4055 333667.6682 274464.9344 311601.1025 312010.0969 246284.323 264545.8786 555758.8638 0 0 283352.9534 209.9235_84.9 C16860 256-Tribromo-1-methylgramine M-2H Unique NA 209.9235 84.9 4 209.9332_208.9 2386048.141 1142420.34 349617.2015 244098.9056 916472.926 2312504.076 5131201.455 1180102.129 4702261.081 7304824.044 4106268.664 4674813.976 4483325.312 4754064.458 6002026.208 7551674.76 5239887.228 3043464.612 3500515.959 4938822.695 7709576.819 8979364.733 5029125.301 970009.7685 6354153.891 9900237.173 3703429.424 6791148.439 8565740.056 449744.4883 5433997.174 8289189.641 6591818.722 8573250.6 6139894.262 540620.358 8316810.549 6711332.671 9730079.48 0 7300961.641 4287995.9 11142240.06 7727138.841 11777178.47 8132371.995 1025656.743 757500.6999 0 0 0 1199324.207 0 114381.8453 780573.7028 5220584.443 6412290.552 5909700.12 5848774.126 6167061.244 6002995.529 6273580.489 4806789.541 24108296.88 4146845.32 4750417.139 711263.1563 1401286.651 9762819.343 6667863.718 833254.1996 8710341.133 3472830.077 8173038.092 8323978.167 6162439.443 8397816.603 5566360.505 5959037.67 8191110.766 6380196.941 4947941.487 8172188.763 8723675.356 8355956.282 8742574.788 5631844.044 384159.1595 8420462.969 8592965.96 8225935.411 6045730.882 6268936.939 9019509.864 1839687.556 1342133.787 1723784.664 0 1926349.425 0 0 87720.21356 949011.7047 3461352.885 8789379.219 8833935.441 6227893.83 3577044.302 5985054.064 9110118.503 6660804.823 6541511.472 9501280.684 6309264.588 6126651.263 3487718.269 9384361.046 6255265.322 734276.4526 1451821.148 3016794.1 8899730.909 3906980.953 9077754.408 7027855.169 9559240.875 6507688.519 9866135.976 4186588.125 7150726.054 7235826.432 9787974.067 7087240.958 1140836.435 7407405.323 9640249.301 5666330.004 7203646.344 9546554.886 7087872.366 9970394.861 6968933.325 4535647.518 2557382.349 2745701.745 1999371.019 434409.4034 467854.2808 1604759.894 833830.0856 4200569.857 5239656.242 6191359.002 3957215.225 5783293.068 6217466.298 981000.2702 1343715.013 3221298.622 8833271.995 6253672.298 9444250.349 6132217.391 3502635.698 3513709.296 4582038.345 3866277.941 6155805.162 3819917.343 3856163.782 10452827.87 6585906.765 9763117.58 10143221.73 7441975.241 10354251.13 11124309.59 928529.1419 7780460.871 7047438.038 7224522.881 7718953.245 7892016.945 8095576.632 7980434.188 4579191.194 7651835.543 2958222.049 3690846.167 1417460.957 3698340.865 209.9332_208.9 - - - - - 209.9332 208.9 4 209.9977_76.7 112074.7146 1400358.151 417122.5911 286622.2404 728792.0367 537893.7934 145689.2585 132450.8901 140494.2235 249529.1743 151322.6249 0 0 135339.1813 200414.1586 206946.6916 176991.4327 140664.9575 228569.7391 278854.5764 115165.4161 230801.5116 318480.7678 121805.2083 449202.608 441107.4184 97162.02764 56392.18739 86529.79906 153966.5562 74501.36738 104266.8131 154376.5135 117185.8502 85763.69742 67172.27945 138726.9552 210451.3865 105697.2609 120175.4077 77047.21215 111520.3182 174542.9406 153771.1171 444515.4944 361456.0855 0 0 0 0 157297.0756 74558.56516 393606.0806 571585.4465 0 0 96437.29011 513513.97 378753.7734 0 0 366164.3649 185896.3598 1379249.87 0 211188.7382 327074.2855 397691.2601 0 0 195284.0961 0 437766.2947 511085.2718 0 171873.8074 0 0 224470.8709 0 0 57301.78614 316682.6671 0 329838.7467 0 0 153180.8561 113808.3875 247934.1548 22168.18328 0 616526.9625 573596.239 128597.1004 180821.6827 0 0 184377.8812 0 426482.7461 497265.3777 0 194655.2531 0 114250.3339 0 160592.4233 404111.1526 345280.2386 151812.4313 184393.0941 274418.438 206526.5598 268714.5479 182631.8177 185880.539 0 272398.2327 0 337941.4319 402336.5262 0 0 0 139426.0607 188721.3073 284683.3912 208166.4438 0 147911.1095 0 315853.6048 0 398047.7423 109345.5845 267528.8764 351347.9954 241851.4358 354846.3317 451400.7857 367470.5197 625335.9049 1194223.815 593196.415 0 0 382184.7915 211190.1042 221492.0995 151361.4113 202288.2915 200269.3237 253800.683 203923.8057 147879.7383 238517.6816 124129.7644 253076.4414 200285.9605 266775.986 147984.9264 259298.1038 188363.2096 141778.2909 178280.4456 221886.5549 199433.7221 163190.781 160000.2537 124252.126 185651.3955 213810.6836 236723.7144 266840.5211 0 239088.837 0 0 0 162827.1843 0 173540.5403 273256.3253 115525.2691 213819.8071 223336.3799 1826206.044 177396.0068 0 259648.0153 209.9977_76.7 - - - - - 209.9977 76.7 4 210.0549_39.1 419457.0713 1688362.157 0 0 493952.159 807608.8529 125289.7839 1015042.501 590980.1887 1408829.128 579440.6538 1654588.677 427285.9202 155079.3441 117915.7025 0 942672.2607 146317.5691 75004.66747 202885.6979 570477.5133 783819.5797 242656.4133 237986.0205 713196.8805 439736.0071 3027650.608 0 311714.2919 459119.3069 1867188.674 250494.7543 508775.5797 214668.2953 2468782.527 0 193254.7289 1111390.837 1125214.888 234328.8965 372526.6915 294706.699 294265.9999 227006.1734 444314.5311 424917.3324 0 0 0 0 900745.09 3137163.163 295068.1726 327416.8258 0 633827.4434 901770.3842 1214959.615 983727.3823 334141.573 267552.8984 1260572.665 799348.6931 1291367.534 551093.8834 450710.8986 630449.4911 1035957.449 0 618170.7808 0 746232.4849 267414.8018 304656.5087 471670.9438 2941322.329 609841.9485 1137798.765 1008942.28 0 266513.2136 341856.4962 501555.5111 231378.6012 651092.1518 0 0 700712.1147 312814.5026 280391.1241 313143.7691 268221.4652 345648.7381 354510.9452 666228.9061 402465.5641 0 0 0 195486.5967 205569.4481 100985.8132 0 43653.6028 2028981.808 471362.5194 0 745103.3797 252951.517 1128892.389 0 0 0 2699539.276 22709.1978 435362.516 0 0 1411882.834 0 126212.0477 137852.3036 856490.6758 127405.9201 182510.9802 0 787043.8277 999714.2249 121341.0277 502369.637 1472109.703 1492781.803 3462009.255 903396.1252 157626.2454 663652.5716 117336.1504 558211.056 816781.8534 326765.3974 163486.4789 183744.0975 0 0 0 0 0 0 472269.6325 94616.6899 287344.6637 0 200062.6555 34481.93723 1234732.19 1201823.741 1854524.217 1447809.562 393082.2798 327176.2586 211486.6208 2031993.371 217517.5072 1809073.766 0 1262603.793 1763256.492 298594.7753 199833.0034 1507324.332 249896.1292 1525339.493 474765.5815 1118247.166 185694.2868 298060.5565 1051229.05 0 308388.4431 0 1035065.313 900772.3045 0 983667.9316 198131.1496 149345.1892 595737.7344 0 0 0 1274323.8 210.0549_39.1 C10923;C13646;C14952 2-Nitrofluorene;NF;m-Chlorophenylbiguanide;mCPBG;1-(3-Chlorophenyl)biguanide;3-Amino-6H-dibenzobdpyran-6-one M-H;M-H;M-H Multiple NA;NA;NA 210.0549 39.1 3;3;3 210.069_25.5 2606072.364 1788578.616 906073.3489 2035220.482 2753400.892 2230950.098 1989174.74 0 2482717.66 2426363.965 2695085.712 3122462.572 2441707.695 2203003.198 2218240.397 2346378.279 2404275.298 2362298.868 2734725.054 1885104.582 2936886.192 1319125.934 978994.5054 717121.4808 2063952.772 1957137.799 1480089.58 2061643.69 2267279.16 1429255.993 2009316.475 3060058.312 0 2052521.578 1208881.657 3351075.747 1108070.573 5527703.172 2090880.354 1037165.539 2042852.81 2619147.922 1285583.833 3422687.783 2448098.994 2874740.571 1825370.868 1792047.731 1356181.081 1995724.14 1850887.751 1849707.366 694990.7605 1573226.471 2960854.952 2912096.728 1414250.346 1915230.987 1749355.003 1532978.268 1836766.553 1878423.282 2440380.323 3355361.946 708418.1024 0 2707042.839 3228109.043 990448.383 4527936.035 3158269.433 2001543.295 1361025.23 2212835.872 4944120.542 1919240.619 2990962.483 2395235.614 1460614.954 1687064.065 2629823.02 2368949.739 1605811.524 1767000.443 2095738.276 2554866.731 1710062.295 2883333.33 3734834.037 2199673.259 2378959.348 2520651.351 1630651.798 1512939.537 2034149.162 1532454.339 1748405.036 1850115.658 1346503.703 1315234.887 1376318.258 839818.7436 1876212.119 2093343.903 1814222.493 3451524.096 2215146.378 2449140.367 2949937.275 2135520.679 1448797.016 2172935.101 2467805.455 1625241.99 1966327.753 2659990.145 2359176.779 2454530.159 2681664.851 2592725.464 1225714.196 2782517.143 3841212.261 2613277.681 1534550.67 1774920.139 1566824.831 1628136.872 3382167.686 1985578.156 2327803.657 3002673.79 2774181.921 2604256.649 1442071.511 2642863.566 3279363.676 2547281.114 3453576.51 2421163.196 1575339.78 2654697.037 2025879.837 2457859.714 1804013.381 2624437.747 1866987.149 2023409.154 1161129.799 2269771.467 1885994.575 2854000.581 1123913.741 2578988.241 2250501.654 85415.54334 2096430.99 2869008.4 1165246.523 3232939.28 2738993.564 1613118.862 4034066.118 2322372.969 2695627.758 2375189.56 2842748.377 719625.6761 1713734.799 1880997.224 1516092.624 2383255.967 2891826.246 558869.9803 2174599.575 2406672.534 658523.2715 1783620.387 3112150.381 2439932.528 3879807.392 2308221.753 2925844.119 2133324.226 2755353.855 2516132.653 1609998.38 1641792.538 1848754.118 1814501.637 3175688.398 210.069_25.5 C07224;C18759 Milrinone;Propachlor M-H;M-H Multiple InChIKey=PZRHRDRVRGEVNW-UHFFFAOYSA-N;NA 210.069 25.5 3;3 210.0843_47.3 1529109.969 971535.777 1529806.423 1651954.575 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 0 0 0 0 0 1603890.057 1542706.665 625187.7284 652868.565 1784269.209 1800868.116 0 0 0 0 708192.434 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 1567443.316 1575827.827 536853.446 681438.3903 1520568.833 1556499.04 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 1458956.136 1571353.746 620683.2594 552843.702 1572252.287 1553796.046 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 1533106.113 1545595.083 576369.6777 1706067.111 210.0843_47.3 C02427 L-Homocitrulline M+Na-2H Unique InChIKey=XIGSAGMEBXLVJJ-YFKPBYRVSA-N 210.0843 47.3 4 210.1031_52.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28483.0229 50172.43073 0 57982.51898 0 0 84672.16496 441475.2195 0 120190.1751 200278.015 0 0 0 0 0 455583.4219 0 392402.2184 0 0 0 98957.41 69277.1283 0 0 0 0 0 0 0 0 0 0 657604.2084 282583.1565 106091.883 116869.2309 0 0 860494.7869 57629.40695 124996.0243 0 0 19865.87575 0 0 39302.62984 244882.3478 39410.80855 39961.21619 0 0 159896.1672 141988.891 114492.4707 101532.168 310816.2139 0 145138.9352 78150.06238 180600.057 0 114134.1067 0 397498.0164 0 80383.40654 0 0 0 114399.0917 142895.196 0 125455.8719 51161.41251 52651.24828 281159.9193 299948.4821 0 0 0 141458.352 78999.77255 119134.6973 0 0 0 166724.1174 0 0 0 0 0 479257.9743 0 794684.4223 78190.59345 62545.08853 108149.2387 147677.9072 579934.5674 0 124740.4605 130613.199 370964.5119 83722.7949 98407.51176 0 99137.38773 185935.9312 0 0 0 79224.40498 124386.4671 108097.2073 135917.1796 89638.77331 78411.27866 131199.181 0 147650.8149 104345.1999 114784.1486 108255.993 0 0 0 0 0 121222.5885 108229.8536 0 132863.182 101058.6551 106359.5014 0 0 153713.104 91497.6541 117431.4682 0 0 0 0 0 0 0 702170.9348 124083.354 206270.5778 0 129600.1903 0 127106.9384 110599.4071 0 0 120756.7223 0 0 0 0 0 0 0 0 120975.4673 108951.6569 80139.9965 0 0 0 210.1031_52.3 C19306 Trp-P-1;3-Amino-14-dimethyl-5H-pyrido43-bindole M-H Unique InChIKey=LVTKHGUGBGNBPL-UHFFFAOYSA-N 210.1031 52.3 3 210.8412_26.6 110618384.5 62687508.75 66484140.24 69428134.57 100625809.6 97369361.91 185145029.9 190426287.9 109132315.7 148346593.8 149163726 137629262.9 142335977.6 162314290.9 180272237.6 173029288.1 194290161.5 207036544.6 176345028 152284799 157472292.4 152222162.5 194832402.5 125287935.8 114681935 136513266.9 177917241.2 174977644.2 152338197.4 123704264.1 175533364.9 178229361.1 143472787.4 140988294 149203811.6 112769229.9 175740759.5 124639680.1 193760658.4 132541714.3 155859126.7 180761145.6 139627665.1 143173129.4 92909945.69 95627331.62 78063821.43 66893166.78 66633292.1 34389298.47 50622732.92 48204336.15 95194199.03 107756781.6 127778829.8 180900243.8 174377244.2 175544735.9 183919894.3 174827713 169177814.6 171561978 107414250.3 158894326.9 173795426 156572004.2 169300530.6 159218033.4 173869973.2 166011917.4 175650783.2 167638836.5 150510380.5 133076444.6 178209399.3 126388176.2 172138915.2 139442890.1 151300407.2 140520744 164355310.7 153555867.8 143806231.5 142188022.6 174883516.1 167968069.4 182450581.8 177156134 174691877 190688701.1 166234578.9 168881332.2 139134072.6 106544777 45244940.55 45933943.04 33890395.03 40115630.8 45010866.78 45927084.5 127851457.2 102619817.5 137296415.6 163330965.8 156694726.9 147525182.8 172187375.6 195295701.4 195774266.5 94255590.11 148875262.6 142316659.7 110626306.2 166073124 141752032.4 175676775.8 174597132.6 182663880.6 172199453.6 160820679.6 148362469.3 142180684.3 171389032.8 160006020.4 171401140.2 166526556.6 174462983.7 172936715.2 133721746.7 156101250.7 166499832.5 174664102.1 165980983.1 181537781.8 158979682.5 149580690.2 188331409.1 186517120.5 144856824.2 160486456.2 114771907.9 144733216.2 47367685.92 41674428.09 33009156.67 46399212.07 55315749.59 63928162.53 151978071.7 121417962.3 134235508.6 142556797.7 158884437.8 176500092.8 165481924.4 173798148.3 150428180.2 121992228.7 163551193.9 184591147.1 134620990.2 150275125 112646091.1 101953382.9 91329245.35 190259370.9 182485337 139898263.6 133702875.7 178905642.8 183406875.4 142876284.5 140246427.3 157183876.3 131542363.1 173751039.6 198923087.2 165459782.7 174710938 192205790.7 101840321.4 184312654.3 190118282 132549125.3 147588034 146307697.1 159832706.5 54305796.41 54249524.85 46163743.25 152822702.5 210.8412_26.6 - - - - - 210.8412 26.6 4 210.897_79.3 430908.6478 0 0 0 0 232974.4548 0 193633.9964 193802.162 235240.8834 0 238361.5791 0 229376.588 233768.9636 188560.9844 217620.2234 0 233965.4406 0 295660.5519 276050.2155 235828.3432 0 0 0 0 0 0 218189.2271 229230.283 151329.54 0 0 0 0 232125.3841 205365.0062 254368.9419 0 267149.8895 264065.5685 299804.5763 128640.3477 277199.5116 0 1570872.128 0 0 0 0 0 232387.4197 276457.1728 0 186424.5828 0 380232.2009 0 0 347788.1764 0 0 971540.5345 0 443824.9081 490138.4202 457108.8431 0 157481.2162 546677.304 457077.9011 0 195194.2771 575941.3416 453802.2754 404455.5161 0 443502.8307 307930.7457 0 451189.0884 0 194649.5115 227941.6263 0 471844.236 0 282364.2693 474235.2037 0 286293.895 0 0 0 0 0 0 0 0 252589.3854 240318.3308 514065.877 398255.3776 0 496556.947 441232.3842 464202.7333 358007.5902 0 344587.0247 306086.8517 453016.1137 0 300942.3678 455249.0661 0 380073.8296 356981.7734 0 0 117606.7914 0 402391.4314 290963.3805 276024.7053 0 0 0 239799.7096 422553.0791 434273.7196 608036.6613 507137.0183 402814.674 727137.2261 605703.8594 560388.5865 0 641564.7274 0 0 0 0 0 2056510.768 0 0 233379.9141 277619.5376 163899.3352 298903.8527 269402.5338 310202.7048 261318.3446 260849.89 313004.5099 0 0 303468.9692 364857.6372 0 267603.359 370881.6553 219698.9786 284424.9999 237796.086 256930.3143 346585.3311 278766.9941 261344.4271 302213.4077 267628.5835 0 206561.6564 396494.1141 0 303582.5652 406751.8986 229525.2013 0 242800.486 306712.1169 204103.5563 323035.9604 190195.6005 289280.7985 0 0 0 289564.1021 210.897_79.3 - - - - - 210.897 79.3 4 210.9128_139.7 1835254.271 1103111.708 1548192.713 1170758.325 443402.1479 510481.4758 233259.0055 289074.639 418589.1869 437365.659 315841.1897 182733.2041 579044.3887 793937.4356 176192.6611 671217.5859 347234.8235 200802.5411 158939.9039 481348.4852 88357.7343 402233.2691 255132.7654 541872.0694 140054.5951 439731.4908 632156.7356 390281.8966 372149.9329 387372.489 321405.2419 331272.2989 311735.7935 435364.0351 371236.0688 388732.6446 757143.3088 531741.7368 570700.4385 774788.8512 961488.3088 668580.5741 762106.0226 388254.7357 250778.0783 583864.2163 1172603.686 1148589.672 2984281.21 1593024.275 675333.3319 699305.9295 334434.0144 432205.3368 482248.1136 193754.9116 547136.9652 596102.6836 378680.8962 486579.4567 355145.312 577398.5938 253933.1799 681379.3026 653838.7941 564604.2948 614432.0726 523304.2614 329793.5844 505044.2002 390612.3104 523403.7139 151322.1098 453856.275 360152.6021 398269.3295 310997.47 211064.6027 440664.5786 402739.3284 591737.0892 494879.8222 229052.3043 625544.7573 542936.0245 392668.6255 469181.455 499590.4054 472647.4374 675125.3482 161796.8128 409011.0274 374301.6838 395882.8815 1460335.213 882585.7892 4898120.513 3211133.625 1285903.625 1676051.648 375166.0989 408966.5183 377458.2128 368719.9343 349124.1251 345517.7528 379308.0039 298519.9539 436695.3072 324123.5591 429906.526 233314.0422 337814.9505 350538.937 367577.9729 243401.6033 704385.1278 284216.7672 363371.3859 444770.9487 325463.2383 359242.7562 283070.0041 294870.0837 422645.1993 392139.6054 501474.431 434404.0406 247987.8085 510552.7841 398421.6642 449393.0255 436784.8451 387646.6101 375392.062 551260.0506 465225.418 404039.6737 527735.3066 508409.2409 447909.8597 449622.9431 2584310.358 891641.378 3754341.196 2292354.132 2267227.252 2228429.901 243506.3041 348850.7178 405546.3651 291202.4724 430644.4477 304186.9107 142612.1906 297657.8669 478279.1991 254518.7775 501667.294 259697.6701 492053.6466 547248.2764 293548.5449 399167.4231 408571.081 396976.804 270555.1997 349794.3966 244949.7274 403666.3981 342207.2502 276266.7114 458944.6159 242334.0324 385281.3549 297398.6929 489138.2578 470372.4812 247443.3532 493074.2875 505681.0504 503189.2085 402925.8281 465262.3959 509421.6166 546308.1654 560748.7691 2440966.585 1765759.739 2564583.147 551565.2944 210.9128_139.7 C07099;C12831 236-Trichlorohydroquinone;346-Trichlorocatechol M-H;M-H Multiple NA;NA 210.9128 139.7 3;3 210.9171_161.2 612969.9128 253343.4416 681625.8565 422285.2472 1398101.37 1232411.964 1407483.119 677777.6167 1312339.106 1756219.3 1841572.405 1161462.229 277367.4118 1930988.844 927986.0804 378028.0814 2294275.91 1789466.59 1452901.467 2333077.096 1771219.313 1185328.892 2021714.621 2209409.493 1826207.055 1758902.827 1545078.159 995083.2414 1970268.37 0 1004561.141 1171085.878 2306272.646 1948570.937 1038442.474 599713.2772 2256159.01 1115692.028 1556913.094 1477523.203 1288434.56 1512482.57 1446613.044 1706372.603 2154292.053 1672965.76 1181695.104 615996.9465 1352006.282 0 1291041.719 465115.9538 0 0 2080225.978 0 964536.0152 1499036.022 2331330.207 1111982.591 2083787.767 1966168.557 2299418.918 1624139.493 1447616.686 1532681.276 1189143.775 1646821.561 1532443.68 2069417.792 2326777.543 1388519.204 1637332.486 1023097.7 1486220.34 1563252.804 1818083.476 1343618.998 1238138.349 1957949.787 1166101.292 1172954.558 1854500.5 1912511.371 1973314.392 0 1126546.719 1345861.407 988945.0751 2265609.546 1446756.944 1341575.569 1255577.223 589699.7186 1348774.501 350683.9036 1655164.223 2212978.481 1957123.315 164450.2693 0 0 1191288.865 0 2079019.831 1439160.132 872253.4065 1099176.677 1195428.934 1997493.006 1863056.717 1280431.738 2205458.656 1715350.629 1925544.842 958356.9271 1230148.976 1763850.288 1297388.889 1110771.267 1264168.648 693490.9676 1642005.51 1790298.395 599855.0018 1940570.612 1243620.682 1046758.102 1623848.898 2285840.912 2058487.64 1394362.337 1175719.519 840694.8085 1328871.456 1675668.688 1330304.69 1367782.359 1917686.819 2036960.419 1657211.737 1431199.893 302013.9307 1225475.427 2434581.466 966800.8841 1043866.099 717135.6638 0 0 0 1021982.257 799695.3483 949175.0551 1070631.489 898348.112 709203.892 0 1108017.411 878008.7247 1104048.649 1159384.765 1034538.862 991268.7368 1437931.883 941271.0577 1193605.397 1037853.538 974201.7683 0 3228276.281 0 0 0 2175819.076 3733574.744 3606049.01 0 2362280.587 2290059.326 1276231.939 0 0 0 0 0 948697.7323 982861.8244 1018233.309 742283.5923 0 210.9171_161.2 - - - - - 210.9171 161.2 4 210.9306_209.4 18714239.43 5823685.331 5048563.242 4338647.133 10874664.93 19125389.56 23370211.87 18211193.15 27394246.86 30387009.06 20589371.42 28118621.07 5682270.327 28796867.37 26153258.8 30529577.56 19431206.38 20144598.73 21202602.45 29084498.27 32293780.98 35624385.14 22794508.88 22095063.89 25313988.06 25890357.17 32290862.19 6142719.814 34988543.3 1568008.31 15031291.19 33963453.09 36114498.46 34964754.53 24572486.35 4450449.925 33322263.76 38345856.1 14168045.86 26846632.04 28962507.43 44483417.66 30700923.71 32124908.62 46135389.05 34448930.68 11181314.67 13749648.21 0 3013367.543 3919372.917 3192924.168 6020220.936 8567036.531 0 21844185.21 25521430.82 24145346.07 17178712.43 25079198.69 24709507.79 25381266.77 0 46711920.54 29798513.09 15260728.74 43399851.78 0 40141737.51 38347774.61 5156053.35 34989049.26 33794213.26 33386249.47 33635483.79 34181867.79 0 33270194.77 33838574.9 33762372.31 25477350.16 34863113.04 33701495.58 35230251.44 33321066.27 35357530.66 34873248.27 34426329.8 34060706.68 36133125.6 33786097.6 33640316.92 36382254.73 36738229.42 12720016.58 8677077.964 8501587.383 4703442.373 4832748.841 5356219.663 9790799.315 11191085.19 14047163.45 12075620.99 33298498.91 33522421.73 22872180.14 2606288.026 0 24014734.88 37097306.42 35556758.72 35860341.23 34211336.66 33796132.15 35465855.02 35801312.3 14515562.19 24361144.29 35084263.67 33984348.17 24102679.17 25551603.49 35115097.93 36024006.25 36014787.75 36234030.81 37036394.86 27661817.21 25874956.09 22729058.18 36409426.21 19133137.41 13971502.66 39982652.56 36810496.78 37687823.74 38377382.91 37298907.42 36905973.29 38640964.08 39227150.59 13394714.49 16398288.79 9630372.655 11497403.33 9908845.036 10045612.77 17805701.57 15461142.25 20129711.99 16769541.75 34812968.19 35557217.53 28613702.64 27162643.08 6989666.769 7337227.171 17572553.48 26585080.31 27466030.16 39552257.9 38602376.74 26550989.58 18423725.14 25887078.45 27897922.07 5865783.907 26205769 17624832.21 43850695.03 31413831.62 17543244.59 19885793.24 17766798.24 32940379.59 46166886.79 11997961.88 8670560.274 21081189.32 20421253.63 33349820.59 44532738.84 44769988.12 46768695.08 18535263.84 19400900.8 29361512.93 21461118.02 15248820.62 23182189.07 210.9306_209.4 - - - - - 210.9306 209.4 4 210.9372_190 0 0 0 0 0 0 0 0 282185.7448 0 560824.4736 393110.2126 0 567505.1631 413337.7964 0 487762.6082 0 555474.5602 336906.6331 369500.4627 0 407932.1213 0 550428.1196 0 416604.1496 0 480231.5516 0 407538.9293 377880.8141 402861.0168 0 0 0 369994.0974 495888.8146 0 494331.7742 414855.1601 458294.655 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202675.4801 0 0 235137.0886 0 0 1305652.477 812595.5115 582620.1563 570491.2928 612956.5179 322746.9962 331507.1173 303677.457 595066.7053 279895.099 402908.1051 377490.0723 300904.3752 0 498592.4722 732225.7041 262088.186 0 250278.6024 328254.0289 284197.1875 624901.6107 289344.3602 422943.4547 412664.4719 251024.6997 364857.1439 322071.0448 441871.2527 594584.2348 0 253742.8532 232651.8368 156950.7896 0 107437.678 0 0 0 0 0 488956.3787 470180.4092 229020.5889 266493.8864 0 864351.1448 712895.4395 702229.8534 638671.2286 400936.8238 405906.7059 229991.7894 378615.9726 715513.3834 446046.937 0 376905.1987 166765.3496 655686.5749 361618.4603 405034.989 155962.2484 349626.498 515237.6651 290038.6221 641141.1289 757118.5802 724501.2851 547241.9436 444303.5032 0 495502.098 629455.9973 99343.40961 663599.2804 315168.2194 458897.939 582067.4306 316846.3335 367188.8966 231693.5389 55118.39917 52009.06884 0 225320.3122 207670.941 315569.1166 338482.2292 345143.0177 277527.4216 475649.6555 446213.5069 302588.7588 93392.70618 327280.2813 651829.9184 321328.8771 308336.4213 510292.3549 505494.1125 178188.325 429420.896 543042.4005 478577.9279 470870.3851 784843.4598 852126.9101 687102.2651 858025.6605 486298.1186 677421.9191 443046.8484 898478.1622 540802.7533 342304.9306 813895.0837 791881.6243 540849.7706 792173.3518 797714.248 866927.8834 635498.4073 876551.0388 339632.9165 408026.3607 151534.86 305021.562 210.9372_190 C14842;C14844 Bromobenzene-23-dihydrodiol;3-Bromo-35-cyclohexadiene-12-diol;Bromobenzene-34-dihydrodiol;4-Bromo-35-cyclohexadiene-12-diol M+Na-2H;M+Na-2H Multiple NA;NA 210.9372 190 4;4 210.9615_51.9 743227.9609 1412635.886 447505.8029 474235.1022 0 0 0 207878.326 0 0 206607.9355 169127.9675 184539.2101 379722.1147 0 352523.0273 0 269077.201 0 0 510990.3199 0 0 0 682722.1869 390618.8296 0 354136.2553 0 0 468161.4509 563296.8149 443651.1358 0 7707523.255 197797.4192 0 104327.4426 0 427908.7253 818307.0678 0 2524439.406 688489.6007 491467.6799 816698.7905 558619.0903 250618.4356 964411.7014 3757588.708 287600.461 353840.5076 340580.9924 0 502558.1352 0 970675.5447 1409413.325 2389951.141 296635.4095 1890763.203 322890.9413 1093553.121 0 0 0 0 0 0 485259.522 0 344346.717 346978.6994 0 0 691770.8534 417772.069 0 494925.1503 0 349794.8625 342253.4313 0 603138.4566 0 0 263488.446 432944.2311 0 313319.2281 0 375197.1091 545507.8966 0 233793.6919 319178.8824 3074329.014 1200291.902 788823.935 423914.0738 0 0 977208.104 1797562.636 0 0 0 0 0 960339.59 0 0 0 0 0 0 831928.7431 0 0 0 800342.5938 0 0 0 0 1379695.848 0 1179194.107 0 0 1524071.632 0 0 0 1425756.162 0 0 0 593514.9432 277498.0802 0 0 368760.6991 464516.9012 1137950.269 633908.3777 306448.183 378193.9343 0 0 0 460298.3859 448305.4426 278783.7407 353979.3744 0 0 0 0 0 1854610.821 1468896.601 0 994794.4424 0 0 932276.0954 0 0 0 0 0 0 750558.2596 0 0 0 0 0 1020180.199 0 0 0 0 0 0 0 528720.6622 476041.3034 780506.0822 728614.6739 210.9615_51.9 C08171;C19399 Sodium thiosalicylate;2-Mercapto-benzoic acid monosodium salt;26-Dichloro-para-phenylenediamine;26-Dichloro-14-benzenediamine M+Cl;M+Cl Multiple NA;NA 210.9615 51.9 4;4 210.9774_30.5 0 0 0 0 0 0 2155390.855 1639738.059 2238580.92 466151.2573 691236.2612 1892665.587 3032774.509 0 1026572.15 1807504.271 1667654.172 882415.1481 404793.3203 1397337.665 842698.1245 591419.562 1660453.932 1833523.904 0 0 2819057.154 2470586.287 1899495.811 3207214.604 1378646.536 1298955.96 1592010.425 1617008.081 778539.0598 1621985.861 1799494.251 769156.8484 768936.08 2543721.196 495755.7902 1913784.872 645113.2612 2413320.101 0 0 0 0 0 0 0 0 0 0 493770.0839 616304.7995 2094103.688 728557.5857 2171944.108 1323071.852 822884.4921 969990.5372 549790.3422 0 914745.2874 0 818034.9973 1293694.636 1602409.037 1770819.319 1207650.733 2484926.667 0 0 2670097.911 1082969.273 1545896.582 1426199.289 1032017.833 1579845.29 1213197.319 794869.0722 984312.0021 2564439.271 1056809.128 1248880.096 3624105.509 2436475.648 0 2069900.463 1417381.443 322641.6604 0 0 0 0 0 0 0 0 0 0 596259.6568 1597679.48 3863949.1 0 1268416.25 0 507187.1317 912590.6407 132199.3036 1827584.299 557492.3211 713651.909 1507778.13 1164757.044 1091982.145 904347.8726 1487626.283 732595.8952 0 0 1390074.839 1265476.769 1926935.36 1078347.418 919928.3169 1184479.317 2346247.879 1335401.317 1407775.587 2077442.488 2916184.225 1228493.429 3722059.64 1113820.128 1928251.418 886683.4199 0 692825.6074 0 0 0 0 0 0 0 0 0 0 880414.2064 647029.3205 1407549.075 586857.5822 1330237.562 925419.5729 1291388.766 1816263.539 913355.8552 1265855.579 0 1685321.026 0 1594078.788 745812.2186 1059047.442 0 0 0 1309197.172 661050.3543 1161603.537 845762.9124 1974953.78 882861.6079 1148903.361 1401866.503 1333167.245 2137944.416 0 1871004.995 3023242.467 1818831.033 1933799.973 1265528.75 0 0 0 0 0 0 210.9774_30.5 - - - - - 210.9774 30.5 4 211.0001_20.7 630432.963 0 0 0 546410.8484 615755.9356 280391.5975 382115.1301 1486155.325 549083.5535 654066.8092 1412883.39 1024578.164 548623.1317 620285.8239 605272.0819 548899.6999 250187.0887 319891.4782 323447.2055 858964.4788 711620.3188 801702.5084 1189474.296 552743.0267 535656.2047 422384.3065 935194.0928 512471.2238 725270.3929 634536.5738 622555.3645 3240954.026 938967.2926 378282.3092 1945147.243 1660051.087 798457.2309 410186.4126 748075.8476 548564.0359 1086289.128 406631.2106 441179.3904 481634.7842 552339.8622 0 0 0 0 0 0 193807.4505 195358.6498 953144.414 429963.3811 574451.4212 583048.1143 480819.0011 1425838.146 378299.4918 630765.0363 898254.2239 448399.4206 365855.0502 399810.5842 497220.0898 732215.8879 1117677.046 1139933.005 408037.9902 1385008.452 215582.8034 166409.5448 1664690.888 501360.1705 599636.9925 415520.0462 496491.6796 1170803.564 814542.7031 661523.793 1306570.041 1866816.266 314524.1485 2176764.754 1032185.397 524106.4143 569968.6732 641264.3079 510557.0155 1703514.429 528969.5813 531671.2332 0 0 1497402.397 498144.2818 0 0 357110.8118 326387.6443 784915.6924 724475.7932 1236192.741 366922.327 789768.2488 575638.7434 574895.2972 3242682.983 892324.882 369443.627 1097148.284 660664.7454 701027.7581 699377.9712 600542.4082 601263.0931 525660.5663 531662.7083 349033.273 338954.1062 424458.0967 691485.8141 1257539.052 691434.2583 474783.4529 803936.781 1369265.221 1072906.344 921118.2705 823580.6532 1427388.124 535363.4852 1128996.904 629486.0765 618778.6415 477321.7554 356884.2952 623020.2063 509314.6225 520865.3247 2114089.159 0 229012.5102 1167991.562 0 0 116044.159 32396.24555 510102.1223 94547.04796 252750.1007 595568.2731 1154373.568 788256.9804 562081.1674 1218381.237 917375.115 1336245.985 693803.8899 1137550.11 1295052.538 503260.4487 253633.2899 1460573.52 256937.4441 35668.64942 33155.07918 929814.3772 728973.2356 366687.3294 324382.6192 1435153.122 1027030.807 2018356.453 1026896.927 661999.0242 1320015.465 1232897.502 1261264.862 1267363.577 787079.5712 1552049.485 989819.3844 420568.2211 307697.8045 0 0 0 0 211.0001_20.7 C17947 2-Phosphinomethylmalate;2-Phosphinomethylmalic acid M-H Unique NA 211.0001 20.7 3 211.0173_21.2 364380.6076 0 0 0 211602.5019 138600.084 2305754.951 2363458.26 0 3695733.78 0 0 2210457.946 2542277.174 0 0 0 0 5228236.757 2149927.919 0 0 0 0 1366086.498 77724.94853 1311876.317 4548543.127 0 0 0 0 0 0 0 980347.2892 0 0 0 0 1213168.762 0 0 1825883.399 71589.99056 1015523.079 0 0 0 0 324017.6283 413434.5383 0 26170.91032 0 0 0 0 0 0 0 528049.515 120485.5436 2901239.138 0 0 0 1383420.904 0 0 0 1538455.432 1391376.811 988091.01 1857140.2 0 4288930.758 1976822.296 0 0 1364080.583 0 1787002.561 663684.3488 1606391.593 0 38563.64965 0 1246807.935 88028.94415 0 41321.95241 2203018.552 359935.6076 180902.5378 331059.4683 0 0 2609210.186 2390277.409 270956.1373 0 221842.3046 285568.5278 0 1457026.191 446620.3775 200636.6376 224780.6773 0 0 0 335882.9539 235921.3342 0 0 214853.7885 230264.308 692243.3019 688743.944 224527.809 204891.2007 233188.2311 167830.4759 0 256130.8274 225906.0477 253469.5474 284492.8811 0 302646.2784 0 691035.9087 269694.558 412012.4757 297579.5618 7425920.818 221628.9603 260567.2857 281101.8953 386704.8166 2799003.392 0 0 0 0 0 0 0 0 309445.5647 0 709345.6144 0 340629.2802 314417.5341 6012317.41 339517.9374 0 770189.99 368746.7213 398333.7607 485222.9465 385030.9408 295200.6826 614912.8966 320774.2272 0 0 6123928.111 584661.865 364568.1662 888021.8658 340836.5433 339358.0354 425208.5611 333069.3358 208107.9851 351694.878 334826.3828 346890.3134 284128.051 291144.5159 307150.1964 408408.0595 383678.1038 356527.5778 0 0 0 654564.8564 211.0173_21.2 C07504 Zonisamide M-H Unique InChIKey=UBQNRHZMVUUOMG-UHFFFAOYSA-N 211.0173 21.2 3 211.0271_19.9 0 0 0 0 0 0 0 0 457906.9333 78980.69732 0 575419.8167 781555.451 0 0 1028296.784 0 274012.6047 0 0 214179.4843 49394.29311 0 346037.9855 0 0 140707.9504 0 0 0 0 0 178877.4888 105877.2488 0 161190.6632 219660.3507 433733.8231 0 75785.83037 63160.21147 1184087.348 0 78879.40469 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 881241.1812 0 0 0 0 0 0 0 0 0 0 0 9696.925596 0 0 0 0 0 0 0 0 0 0 0 1003994.107 0 0 0 433280.3477 0 485776.6002 0 0 0 0 0 0 0 0 0 0 0 0 982505.1326 0 350012.4337 0 0 0 0 1031547.129 54222.18472 0 0 0 0 0 0 0 0 0 0 0 0 0 115978.1207 447980.1492 0 948269.2636 1349642.844 146234.1663 0 0 0 424283.8917 101914.46 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1052364.696 96899.72791 0 0 0 0 0 0 0 0 0 0 36428.83454 0 0 0 1736205.59 0 68562.98071 0 105724.6964 186294.986 130027.6286 0 853165.0031 0 0 0 0 0 0 0 211.0271_19.9 C04050;C06894;C07899 4-Hydroxyaminoquinoline N-oxide;Cefuroxime;Pemoline M+Cl;M-2H;M+Cl Multiple NA;InChIKey=JFPVXVDWJQMJEE-IZRZKJBUSA-N;NA 211.0271 19.9 4;4;4 211.0453_42 762717.7858 0 0 0 440815.1142 362544.1474 563859.7223 0 0 0 899752.0115 963084.7392 0 0 547759.5835 264421.7861 739414.4431 378172.2016 0 494780.4022 1273995.753 2181602.462 479832.5405 1016096.235 510214.2798 579521.5276 0 0 0 628002.7637 525338.6527 269818.8032 0 0 684973.3363 898316.3688 812323.4365 0 371092.7997 364191.4886 418745.6257 596144.8803 507603.3805 547632.3347 0 386529.5497 531720.1967 731070.8827 1030698.543 0 0 0 0 0 0 611945.3911 0 0 778630.6441 859299.1362 0 318717.1736 1044708.274 2018776.192 980318.7888 0 1291322.12 919371.0078 211226.1481 286433.2613 949941.6143 458409.8811 751739.7588 958819.7163 327863.6518 665599.479 781327.0709 251162.6873 421084.9362 1272902.175 438400.4963 565318.0079 413693.9198 725220.992 336082.0026 300152.8918 0 1006902.264 563504.0828 499140.9666 421680.6725 564098.4312 341258.8714 497396.4342 790659.6949 799701.2167 802341.2619 0 0 1208344.459 797457.5138 255024.4117 689895.0091 281582.5098 816495.0586 1346553.739 822207.7935 680078.8817 731512.8772 596469.1636 418214.7492 0 669663.5577 0 726179.1489 585193.3582 579878.2931 751313.6393 1904299.102 673959.1453 486358.0548 612742.4007 0 618703.1409 391874.1492 2436116.431 633908.2685 650638.0364 671709.1525 331909.4544 455261.9269 276010.4667 534776.8662 611821.4434 414732.2671 323131.4676 291484.4162 248752.4984 515822.5881 1005026.079 883597.5317 713489.6058 520165.3721 749893.9797 1202926.028 0 0 0 0 209028.6546 412915.6343 488293.979 723100.7551 278623.7219 218953.6516 635730.5213 0 325390.9258 998156.645 0 395053.708 0 270687.8507 185961.1438 0 979204.9317 0 655445.9672 839604.8044 584583.5375 0 1021061.746 535616.1278 920176.0371 689392.4794 872448.6568 629462.1299 0 1106098.636 763921.7425 528058.5079 444540.6181 1022465.243 642576.6055 0 463698.1213 462609.3924 597485.875 668431.0085 986831.5009 1892088.816 211.0453_42 C18438 Azimsulfuron M-2H Unique InChIKey=MAHPNPYYQAIOJN-UHFFFAOYSA-N 211.0453 42 4 211.0545_123.2 255101.0397 0 106714.4097 249457.8253 174692.0603 224674.2562 257434.15 218867.2156 264571.5719 178430.0897 371220.8235 241420.3012 184223.9488 177614.7251 96184.97069 248403.626 268581.2325 370335.4719 116055.0108 197167.4697 391580.7729 273384.6025 209910.7586 238984.878 272389.0919 229458.7956 366686.731 428622.1155 298047.6558 121421.4155 332740.196 308172.551 328080.2523 253025.5947 272599.053 189944.3687 250449.5698 241805.3868 347995.172 168176.8326 245698.6116 231523.8838 287994.6307 303370.7502 296868.8608 303913.3851 524225.9699 142534.9024 379540.4927 350269.4587 471449.3853 376316.3588 454115.043 302042.0984 400971.5878 299348.4055 258775.2361 469909.8913 430210.7318 343115.786 294152.4026 407944.5568 453500.7068 224998.8285 0 170944.5482 135279.8858 0 91475.54956 121276.0552 177139.1987 114233.6713 185214.7973 261188.1779 134163.9073 0 235279.5456 195218.9787 123383.3746 239185.33 172806.667 228839.6945 119340.3059 245857.5946 254751.1371 302363.8802 180697.768 151451.3172 318482.7585 148985.8224 280437.0515 108017.8028 206565.0886 367885.6762 148386.0998 341272.4963 433354.6381 335405.724 292010.7429 163862.9792 345273.8034 209870.5961 122549.2852 161335.2603 142490.3162 135867.6267 217723.7554 407305.1466 189910.6031 172256.3498 290771.2042 386496.3973 220540.0267 373145.6967 214658.5047 310575.379 211802.2482 212507.1405 183316.7689 111305.2231 272242.8433 199247.3339 334029.3291 288079.0105 404981.8876 143846.5124 193893.4505 329270.6881 197602.1731 411113.6258 338642.8696 194188.1861 267062.5035 183656.4363 499380.5642 214987.8666 310827.244 260277.8125 360168.4654 216342.8262 410582.2772 239483.0787 213440.8136 339351.884 384381.7205 416400.5236 190489.667 261548.1972 233867.0344 415401.9283 211037.6435 197954.2666 283304.2162 195521.4838 194003.8077 242283.766 137180.7959 262189.2438 477957.6973 214626.9238 262926.1208 148655.7483 302388.2396 151608.7009 178735.5726 305626.8681 200901.7743 180046.3424 357634.4073 503402.8198 282496.5555 269711.5594 309098.1755 248504.3867 174068.9274 172891.7393 166514.3055 168753.9757 188892.4954 194170.0587 326718.2459 170077.4502 380715.3528 235297.229 274258.7797 222438.5452 348926.9178 299675.2257 281261.6514 305958.2812 427439.8837 211.0545_123.2 C09020;C11214 Adifoline;Thiocarbohydrazide;13-Diamino-2-thiourea M-2H;2M-H Multiple NA;NA 211.0545 123.2 4;4 211.0826_26.9 3974898.442 3097687.79 819101.9037 1961169.567 0 0 0 1906144.679 2561247.848 0 0 0 0 0 0 0 0 0 0 603853.3719 0 0 0 0 0 0 1576792.61 0 0 0 0 0 0 2489917.437 0 1757222.251 0 0 0 0 0 0 0 0 0 0 1203695.502 1210952.805 3915427.572 1727261.086 1954739.883 2428061.856 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3107933.161 0 0 0 0 0 2167592.661 0 3386955.857 0 0 0 0 0 3134913.119 0 0 0 0 2601148.175 2175703.708 1493799.26 1728223.585 1662342.414 1862139.858 0 0 0 0 0 0 0 0 0 6477674.304 0 0 0 0 0 0 0 0 0 0 0 0 1132632.011 1339014.791 2776549.978 0 0 4117816.128 2153724.59 2919184.815 0 0 1767453.726 0 3290826.644 0 1776862.719 0 0 0 0 0 2004878.533 1850260.95 1817434.636 2700754.772 1496295.329 1972724.97 0 0 0 0 0 0 0 0 0 2322610.133 3386228.206 0 0 0 0 0 0 2386175.813 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1617426.522 2122177.172 0 0 0 1756897.12 1487104.502 3256449.443 2471053.889 211.0826_26.9 C08255;C08260 Perseitol;D-glycero-D-galacto-Heptitol;Volemitol;D-glycero-D-manno-Heptitol M-H;M-H Multiple InChIKey=OXQKEKGBFMQTML-UHFFFAOYNA-N;NA 211.0826 26.9 3;3 211.095_67.7 1870150.163 821783.2384 154427.3818 363650.6651 421230.6878 311355.6844 31406.46376 0 0 15574.66756 42766.111 0 695047.8033 70723.08077 59876.69084 18445.65641 0 0 303127.4251 73992.79843 231488.7947 22452.03263 139347.0904 52117.85701 424725.9276 560372.9045 4079.400683 57424.57933 6858.130476 96604.16276 7290.086691 65295.70292 73214.31106 253238.2497 71100.83626 54204.34928 0 2327.892461 0 384399.5275 13099.57965 665809.8111 54608.73382 63517.21216 285525.2683 288891.1333 264768.8649 238283.6804 829293.1023 975546.6579 707252.5518 191937.9966 170081.6792 232889.0279 328191.5913 600674.9916 0 0 0 0 372353.8057 260134.7822 0 0 0 0 0 0 0 0 0 0 157276.2505 176339.2455 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345054.9569 316034.3293 212301.4622 326673.2264 638331.0608 943250.9175 319189.284 329038.5682 309749.9497 285165.9365 0 135985.1075 149810.0572 0 0 0 0 0 98056.0008 226909.1056 0 0 0 0 0 110333.5268 0 0 312307.5179 317890.0273 0 0 0 81208.10732 0 0 0 69075.88634 0 52114.14562 0 0 0 0 79715.60995 0 0 0 531045.0157 559896.3031 314460.1295 170738.4754 530789.3588 362042.4549 200454.9977 163025.0622 156652.5185 131798.9071 0 0 40671.13706 0 0 0 0 30873.48679 0 0 0 0 0 0 0 0 0 117946.8242 130922.522 0 0 0 0 0 0 0 0 0 0 0 298868.0481 0 0 0 0 224134.8319 211758.5237 141049.6391 129617.8135 390346.6683 1771482.93 211.095_67.7 - - - - - 211.095 67.7 4 211.1329_177.4 1166102.121 825920.6808 1150572.815 879076.9265 600541.3825 657682.0187 602223.0283 507255.9121 534708.8027 839820.4054 588020.3231 705485.5298 756163.114 577279.3037 550788.5659 675602.1427 597071.6692 793665.9713 683909.9133 591342.7892 917961.66 519981.558 519321.2391 668556.5239 670652.1591 618971.5966 565453.8842 631301.3722 593089.5724 1015242.759 590287.0587 742016.6013 910767.1884 532022.5731 541682.6328 4465827.415 752793.4005 533626.2375 536138.1558 817377.5899 611908.776 550645.4471 602154.9093 574207.2955 625502.3089 567334.8413 1244593.145 1038935.8 1102544.534 1053148.182 741990.8544 1048439.493 106769.7272 109379.7268 1086508.185 233717.4466 1448980.803 507395.8824 387470.8299 718065.2351 1313303.807 1683789.943 1683773.123 0 1082319.777 683430.8805 556076.1313 1250085.229 1000650.673 0 1060144.124 996194.4622 658102.3351 580934.1069 630669.3069 558163.2339 1176760.424 1172927.466 1142512.355 1460095.26 1403029.411 931834.2193 1171219.735 1011580.303 1068785.38 834736.1044 536787.8119 473042.7859 612276.528 283021.5089 1189914.702 652571.7373 463329.76 98757.33122 810331.8793 904060.8782 915725.3301 1229502.062 915210.8141 891662.5212 979981.7283 267000.2382 1215289.189 585132.0244 1188208.845 0 807340.706 0 1309488.035 899857.2881 1395095.326 1426879.926 1297643.861 1464114.236 0 1300052.738 1282589.515 907649.3648 1201851.279 1448536.438 703966.9261 581566.378 886424.1446 1005590.46 445071.6754 754690.4469 769816.5233 915390.8215 825019.1206 1195953.934 695603.7286 681400.3891 669522.1652 1158106.509 1420014.899 1270140.624 655376.2557 1204748.65 738906.9913 536718.6374 367293.9153 176641.703 1017486.389 961896.0837 1204005.921 1016865.452 1236797.482 1105330.419 1011144.764 337661.6727 1255086.85 671730.837 785990.4419 1185487.433 1302898.428 1187738.73 1769328.129 704377.7219 1405929.445 1183794.349 462159.2189 788276.0218 919046.7955 469395.4304 0 1091567.289 1171009.099 677868.5894 1504795.728 748118.6652 692503.6771 1028927.696 591111.6006 1163258.886 923045.7918 882178.669 1113461.286 1163208.29 855844.0227 723551.3418 1187716.742 987227.3895 1401337.48 1410290.181 0 814461.0071 185671.4404 989005.8245 1253951.507 0 293628.9733 211.1329_177.4 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 211.1329 177.4 3;3;3;3 211.1693_189.4 3405395.768 3211697.44 2444063.572 2578975.586 448119.7898 561295.1863 726641.4593 489502.8358 609433.6651 486963.2163 566084.2045 566500.6951 428514.5362 562932.2015 551244.7613 380271.498 646183.6586 435729.1318 515275.8437 423569.3029 514257.4505 656522.5576 474071.4719 600804.3989 600304.0612 743135.3858 434097.357 611784.1295 778352.9234 765669.7987 782749.4073 487364.9838 609572.6616 620265.9146 750354.9723 749336.8287 587283.5515 401658.7525 584509.3597 656381.8142 727070.6767 718699.9391 702984.8426 640097.5055 540187.4222 327033.068 2371868.456 2319353.706 3050856.702 2409356.48 3118331.622 3169524.83 607142.0068 711255.8099 759909.1987 440371.2547 349370.7706 655656.7102 491825.3555 545816.5289 656822.0334 1173058.39 1744712.595 771411.6164 598447.8533 825767.3537 487566.8452 688886.2727 747098.4243 652151.1287 684385.6351 713517.3425 656336.4058 622366.7304 646641.2462 693942.1094 676433.4255 703842.322 632423.0213 726571.1596 499639.7952 623961.8409 720435.591 644609.025 589174.2423 464837.0922 603944.4624 764793.1663 724871.2341 620677.7898 700900.6361 631566.1929 656787.7054 646777.4141 2765639.18 2837144.53 2220215.733 2859767.402 2873292.008 2890204.789 739063.8169 492845.9103 778438.6089 581020.6782 650314.6409 538526.4443 832458.9868 729344.4049 870369.9226 654092.2588 647916.3309 695233.7199 520783.7892 697439.7801 753779.1227 596945.4149 788123.4211 756220.3572 692386.9137 692422.0338 718490.4848 717528.1951 880168.68 787778.4641 715571.0972 795013.9772 721462.4225 747801.6882 1054163.351 345694.9335 781918.3566 770769.428 877678.7977 746448.135 478016.9196 740673.8766 657068.3588 654317.0271 706293.6777 834220.1929 884944.488 870388.6533 2705098.651 2628888.638 2915520.37 2022529.643 1984477.251 2044690.14 505866.5383 414340.5208 630995.0991 323403.4974 665209.7111 670674.8429 764316.3284 697209.161 681874.6059 429556.1528 745599.2728 700305.5956 597436.93 636225.3432 740893.8281 346892.2633 520541.6921 717255.0772 535621.2431 538845.4756 757552.5105 711348.5697 694516.5319 815373.6281 598674.6756 556062.0901 661357.4352 343587.5655 735476.0288 736316.477 760225.3191 559419.1495 746804.4772 509020.3636 688118.6536 735235.2246 535715.3165 606521.5208 727937.4366 2070905.555 2063616.938 2167507.69 4985200.521 211.1693_189.4 C18206 cis-11-Methyl-2-dodecenoic acid M-H Unique NA 211.1693 189.4 3 211.2056_230.9 0 0 0 0 0 0 458998.0368 0 648036.7089 0 453757.8191 501210.4087 0 484173.785 313638.014 370676.778 371189.4481 338694.8848 536604.4334 392083.2078 558301.1237 533422.2916 417377.2787 491158.1536 304491.1127 415458.9715 514588.2718 272807.9844 370385.778 271301.958 636319.801 469576.828 472019.8225 545638.3735 258015.7949 407183.7759 426144.2531 413612.0277 615165.1767 258063.8635 497015.4983 272907.0797 434407.6164 576609.3469 408718.6435 656744.522 24604.62181 0 0 0 0 0 519945.8335 703309.9209 479319.8422 358270.5808 658298.6662 145492.9713 500446.0546 114594.9551 316116.6334 656043.7756 492206.2412 0 353793.8088 601655.7262 381444.093 449400.3634 509633.23 416933.313 556061.3101 559640.2338 519091.8139 319458.8082 618349.5455 327028.9028 587418.8869 483817.1533 425070.0645 375432.0295 519798.9429 527232.5998 514353.5361 264654.1102 492255.7549 415572.9699 690837.2364 440604.5296 514362.3386 412890.4276 494466.2666 560639.3102 410065.5793 481995.7826 386684.1096 0 0 0 148940.6025 0 382100.4417 627403.0044 334994.474 487180.0123 340064.8778 549199.6333 533444.8308 257535.9644 240636.6579 513718.8828 311213.008 320526.5138 348356.8961 443189.3884 366505.0453 652959.5142 473812.1156 613143.3993 430153.5073 567113.0207 468454.7807 576770.7794 353422.4695 525777.8778 270190.5588 276088.9086 472266.681 660921.4491 459725.4421 607128.1517 285184.0763 350599.5314 436932.9383 720350.6396 453636.127 403725.5771 649634.5273 498980.5762 362949.4829 576506.0685 360091.1213 393429.5498 721450.059 498206.7318 435803.5699 343614.4034 372659.8924 0 511519.9545 542680.6816 464566.7762 406977.7443 524576.7851 394874.9377 396762.5042 371168.3023 586928.813 483596.7943 338699.1317 326433.6602 405110.0657 607255.1045 523203.3349 282867.9498 300468.1193 462486.2678 417557.1995 378414.9071 558455.026 478239.537 320483.0321 419744.2713 432658.6216 640831.1686 585218.7532 601483.4671 168470.5589 460896.4257 461214.6316 427903.6402 584085.1447 658983.1521 608067.2419 546464.4226 560394.5384 319442.3326 493270.6095 726433.0046 478603.3069 337794.9758 109673.4132 211.2056_230.9 - - - - - 211.2056 230.9 4 211.2058_162.4 0 0 0 0 0 0 82941.72067 0 1079150.306 0 335641.2258 68768.07817 0 0 109864.9902 253352.54 255592.1478 261428.1397 160056.9924 329928.445 199927.2449 266780.3735 177324.7247 316309.7978 201027.0588 391782.9812 429605.8934 437789.8027 0 457782.3547 396679.8062 367258.1492 178721.4811 322282.8121 321429.4205 407773.8972 572990.949 279171.2707 350526.876 335946.5277 344846.8061 245466.6636 254001.3066 439671.4076 560112.2955 0 0 460117.1877 348313.4369 231937.2308 0 0 233224.0639 265674.6357 151776.9593 252289.8585 193604.4258 252716.2826 231379.1495 266215.277 276385.7438 936204.9653 2487626.986 0 227138.6995 294031.637 300662.683 143244.8481 266823.9646 249210.1289 225374.1304 193025.5777 256744.0246 243142.8095 167795.3841 214188.3104 412091.2328 264462.2001 287897.7833 277906.5557 282491.5725 202830.7111 290922.0677 208453.8639 188644.5993 150482.3639 178832.6109 243571.0481 373407.8124 237458.7677 212899.9653 222862.7646 240230.4236 194175.8139 249123.6343 217847.0897 228929.4792 0 218769.8915 0 320948.9721 204841.3003 232051.0569 513867.9538 305651.0555 242017.3096 0 417615.9966 0 0 347097.2284 0 430385.7751 179618.5053 465224.2994 1722812.474 0 392353.8133 224477.2344 299171.5017 175234.4795 116496.1464 0 261528.1277 80163.18071 519636.5307 403367.9955 428435.5539 296709.5626 265000.2629 477079.8703 151499.506 442655.0895 264630.8728 389820.3793 230982.6057 333543.3233 181568.3955 271700.2592 1070536.293 535015.2101 491150.4583 190918.667 200357.645 308295.0417 227973.0537 215713.6144 249865.416 311921.7502 264967.1185 235435.0962 300913.6808 2419647.455 311933.2465 135357.6964 101255.5203 284686.3011 269686.3407 186826.9165 127826.8678 330531.542 190032.0788 154390.1679 313586.0281 450227.7236 351447.1039 115819.0054 170646.2883 145491.6655 210438.3556 77929.5721 345059.3886 192963.6297 254897.5286 295728.4762 191032.255 192332.4841 158690.5423 276257.23 368150.4295 203308.3639 337283.6893 286219.1382 293126.4852 95754.93446 333249.6453 436722.6625 339602.4886 195022.9963 240902.7261 328589.8206 211.2058_162.4 - - - - - 211.2058 162.4 4 211.9302_198.4 1528195.509 521869.6381 0 202880.7745 464510.4234 930858.5417 1153928.805 1311145.869 1366494.634 1767193.678 1818398.378 1956976.492 1308739.28 1900409.901 1165460.778 803066.8296 1454972.393 1332666.083 1555752.261 1591790.887 1929722.12 2402527.479 1887939.649 1725686.602 2511923.459 2538602.824 2138535.527 1059163.332 2294689.762 30890.31585 1996020.24 2216148.348 1742990.789 2059842.577 2177577.199 86330.0721 2042320.427 2646641.898 0 2771753.357 2945917.564 3481978.556 3178341.554 3128866.718 3457727.576 3412354.251 986953.9169 449247.4772 0 0 374762.2001 0 315953.5958 488065.8706 418217.8947 1302430.256 1636074.368 1647570.139 1613559.855 1802825.665 1611696.615 1705622.119 1822568.119 730730.0843 2392974.375 2602735.825 2349351.466 2734634.978 2336953.392 3121367.316 2059441.015 2691036.682 2564894.462 1951745.524 2605354.061 2613498.316 1458089.159 1682535.206 1687858.542 2582046.187 2682058.89 1825111.073 2405966.746 2669813.914 2559980.474 0 1156913.67 1362895.617 1884902.692 1261456.348 1280182.852 2597101.949 2045067.139 1056013.141 46818.92287 528696.3026 272538.0759 41189.37071 0 357561.4392 473993.9674 546219.9385 489675.8168 1555995.322 2518523.356 1247385.928 1871307.223 1584029.783 1719266.687 1711552.64 1487507.574 2156147.215 1079796.281 1309759.462 2543651.19 1961840.037 2632904.771 2613154.911 1142277.843 533742.1905 2509018.446 2590299.473 1797263.462 898155.0301 2857937.932 2029628.927 1196792.236 1505023.054 1974876.935 2991859.487 3011079.027 2028726.367 1903232.606 904403.8832 3048932.029 1096536.555 1986876 2956356.497 2152703.93 1848070.36 2025538.74 2067329.232 407090.2135 374000.5957 437430.019 113668.5941 0 0 438424.4623 343011.1495 435298.5409 635251.773 2134705.629 1591947.775 1681174.575 1551771.494 824483.6198 458193.8161 1572626.536 2485609.724 2655248.367 2810403.097 2579152.662 1867443.825 939886.9569 1286266.584 2357145.219 1750532.816 1714501.363 3240218.863 3289394.72 2046129.952 1227307.191 2128859.074 1684081.519 3259520.986 2467297.472 2505036.217 2225791.19 1487041.523 1479221.033 2154566.445 1455114.249 1251937.342 1364577.461 1579644.918 3362240.375 1226612.515 687680.8234 468547.4176 642001.8179 211.9302_198.4 C18779 Clopyralid;36-Dichloro-2-pyridinecarboxylic acid M+Na-2H Unique NA 211.9302 198.4 4 212.0013_32.9 83640914.14 99869712.55 88582312.89 86762415.35 0 0 0 0 4900799.243 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4176575.896 0 0 4704248.294 0 0 0 0 0 0 0 0 6109447.857 0 0 0 0 0 0 0 0 0 0 85331429.61 88784887.15 103820628.1 85776822.91 103846191.6 105453437.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4966457.553 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 91502071.29 94125298.99 78152137.56 94297822.35 102302816.3 105460646.7 0 0 0 9734108.896 0 0 0 0 0 29827092.43 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9821894.208 0 0 0 0 0 0 9833085.149 0 0 0 0 0 0 0 97048247.1 94770343.67 89925816.84 91331607.89 82447579.98 90131751.56 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 85225092.26 84950176.63 88029846.4 96760567.89 212.0013_32.9 C06873 Carmustine;Bischloroethyl nitrosourea;BCNU M-H Unique InChIKey=DLGOEMSEDOSKAD-UHFFFAOYSA-N 212.0013 32.9 2 212.0151_24.8 2031050 1312935.496 1923447.592 2067361.459 5124450.261 5316099.894 1665414.631 2915914.44 2030481.054 2308775.067 1853480.125 1895990.588 2845508.641 2259061.641 1767740.82 2982999.542 1374834.037 2504070.088 3465013.186 1438366.361 2700069.835 2607229.034 3245823.162 2297402.784 5473379.939 5432165.654 1927298.494 2105331.791 1979531.96 1973114.897 2390371.986 2369827.937 2339309.25 2215861.948 2811380.356 2217637.046 2929929.998 2033333.533 1823211.228 2245813.165 3639811.017 2733728.795 2345078.778 2662387.666 5659563.335 5943161.609 2398590.712 1872411.791 1416497.354 2688883.114 7460657.535 7042055.126 3357663.513 3290260.592 2129308.867 2140316.195 2080982.229 2173053.344 1957905.055 2288416.447 2089081.476 1997008.258 2509360.28 2537237.586 1664139.941 2071466.597 2149253.955 2017320.011 2032075.615 2616689.139 2000991.511 1939049.656 3078001.662 2900263.562 2387728.101 2532956.246 2021089.114 2493441.36 1896305.883 1619322.184 1873972.947 1920554.821 2226687.06 2130315.041 2064168.628 2680420.672 2490254.126 1919968.114 2448054.357 2302228.776 2637752.315 2205950.79 3683493.872 3707462.183 6748903.855 6574022.296 2446201.676 1855910.74 4902228.853 5154375.136 5358455.364 3498259.853 2433951.611 1262578.235 1255365.208 1567612.067 2065115.816 3095682.537 1496705.85 1453510.359 2947613.545 2266572.95 1860547.323 1654210.924 1805457.505 2051059.588 1809719.43 1530639.778 1746106.731 1734760.614 3921474.822 3653936.109 2061699.412 2291199.388 2928527.221 1821806.162 1739368.675 2250819.397 1943209.605 1653223.275 2555853.955 1964659.904 2440604.099 2293806.53 2389974.412 1614748.484 2604770.363 3330749.7 2986694.558 5246824.471 4643813.443 4700457.006 5499081.459 5371926.158 2210253.285 1641905.046 1751133.496 1939005.452 4340994.952 2383234.669 1936471.615 1398447.102 1571376.122 1985888.914 2640870.275 2007362.292 2710710.375 2520273.845 1512138.729 1520607.969 3921874.754 3400557.799 3642724.787 3376509.602 1747769.759 3311707.227 2376902.836 3198243.369 2881368.005 2560456.63 2656970.186 3101387.765 1762012.836 1924605.537 3607661.692 3201173.635 4109758.532 1705726.201 5257751.57 2719579.985 2721283.921 3100277.291 4452818.712 2263961.508 2660229.101 5419326.402 4296520.013 1227954.979 1736595.658 1458610.547 2124802.263 212.0151_24.8 C18662 Omethoate M-H Unique NA 212.0151 24.8 3 212.0205_26.9 6647067.893 5194603.901 4145788.563 4612398.335 1054034.432 1144863.765 884275.215 1227336.977 793824.7681 1995279.05 1543817.033 7114654.85 4399423.532 1518037.916 1264861.983 2075880.103 1956069.816 1351266.897 0 1855522.791 0 1838249.919 2374916.265 2514692.871 1435050.815 1548335.623 2426869.883 0 2747737.376 1038927.921 2941539.651 0 3129397.15 3364268.173 1840519.937 3196682.191 3016159.634 2334733.694 1014284.775 1644040.712 1547842.356 3290680.642 1430109.62 1608846.078 0 1254298.121 3949819.377 4429361.325 5451946.897 6399574.052 4527609.83 4756707.175 0 0 3130129.65 0 1424786.405 1809035.354 957437.0144 3721094.549 0 437325.9085 0 1375542.45 2434670.064 2354257.593 991669.4012 1057055.572 3172610.696 3301601.454 2025698.36 1875895.317 1634409.732 2321244.932 561980.3843 1152634.026 456607.037 778755.6918 938170.9635 459817.6989 1358786.732 2047738.169 487060.6657 831502.6759 2557881.423 6541398.099 471429.5291 1690685.914 596466.8372 2159123.665 0 639162.0892 2129771.221 1939307.535 4317690.844 4130128.643 5912935.04 5917066.322 4782318.609 4697447.522 0 0 0 0 4576332.074 3423075.077 2605131.119 1032301.741 2801283.874 2835739.448 279671.451 0 72073.18802 1752283.822 2389109.102 0 2229369.804 0 1491120.521 2198867.154 1373210.142 1126567.372 2363494.337 1535900.104 87390.86265 2437187.211 2282598.544 0 4741893.46 4267494.45 158377.6174 1815911.64 1135241.36 1232145.244 4093848.64 2004983.937 1891144.963 2660460.11 1787212.184 0 2249049.496 2598679.656 4374891.06 4187229.167 5619430.418 5562604.918 4224464.087 4494775.932 0 0 0 0 0 0 1573807.641 0 2164549.096 3148366.618 1356711.823 2020593.648 0 3170336.036 0 0 2488622.515 2709477.596 2418889.055 1792168.795 2590270.74 1250732.876 0 1014759.135 1102281.939 2023413.24 3383724.806 1591869.081 1587793.63 1666537.988 2823502.437 0 2670753.653 1169435.028 1633666.341 0 1680753.14 1961896.628 1458381.32 4909039.744 4514262.059 5477330.633 6730495.77 212.0205_26.9 - - - - - 212.0205 26.9 4 212.0667_140.4 308692.1454 0 0 0 0 0 268084.3473 253997.7065 440038.6556 365867.4034 200928.4804 158757.775 120519.3477 250219.8763 380938.6494 468973.9385 147775.8875 128798.1048 237178.3913 135396.0713 455798.4817 356118.4663 221032.4455 149344.06 292025.5231 314909.8425 483372.6927 488061.4143 227910.9338 424493.2429 322421.6255 204290.6468 308626.0371 417170.1319 374946.7739 243782.7931 279525.1907 370343.7592 306261.054 405711.4451 511956.0803 467060.891 510516.0293 437844.2087 440219.4298 427488.0106 628252.1129 652718.353 398971.3164 564755.6226 491907.4363 714182.4779 549501.1761 313654.5526 456064.1596 304279.6277 484514.9303 367362.0561 500904.5678 562429.459 573105.8329 407732.3326 619880.8472 461371.0147 419196.8928 251192.2414 324629.7563 177877.1561 0 149888.2133 249683.6036 356755.228 97416.41634 0 166369.8542 286087.5937 304165.5291 328970.2139 183252.8326 175981.3074 282980.126 366877.4085 230606.6711 209542.9732 157286.5148 283137.6908 263828.5766 298386.3418 451191.6038 213678.4155 397909.3442 217267.9953 276604.3657 495577.4285 55825.2842 138803.982 491796.2354 193226.6002 248926.5061 373287.0541 252185.9644 68671.90746 188858.6947 323888.7909 362098.8521 388123.3542 199276.9762 270507.7578 240210.3199 250394.156 319327.0912 383023.0256 160477.8226 441181.2801 180900.514 331176.9271 150456.9419 128489.8539 124273.6897 309495.7996 547363.7159 348371.7 255374.984 297333.3696 199180.6048 437048.8715 246366.179 292728.2152 752345.4814 519291.9333 619182.5386 421282.1486 416106.8255 402028.8812 417748.2945 433155.1137 266073.2684 446908.8994 444377.3085 458312.623 427667.547 513788.9472 344556.0907 497979.1199 537699.5849 252039.859 124679.5019 178910.8999 493703.0629 198456.5435 440851.2834 347784.0578 174052.7459 176990.1078 409428.8869 285288.0362 223678.9001 444834.2796 232003.8619 270381.2897 300687.0059 460409.3346 298771.4829 538928.4431 197302.1307 362895.784 310835.7088 150768.3479 516238.9281 261466.8839 345262.0941 378604.7727 405615.3474 293264.9065 417804.4987 411124.4733 353409.6108 435471.1621 542924.6967 700784.8719 364114.1043 372203.8323 307827.3008 509143.1645 360567.2423 449053.8692 386647.59 345450.4171 588738.8411 575990.3298 252408.8564 212.0667_140.4 - - - - - 212.0667 140.4 4 212.1362_56.4 269854.0209 198879.5727 293129.9337 338637.7077 83945.36096 14163.56757 195711.5235 0 0 0 248131.8617 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133618.8122 0 0 0 0 0 0 0 0 0 0 281464.4582 310025.7175 306672.692 323813.7949 366412.1228 415818.4442 0 0 0 0 0 0 0 0 0 0 0 0 0 133741.8544 0 261883.6022 377208.9022 13393.65897 166146.3759 241978.2221 30044.33081 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166569.1479 0 0 0 0 0 0 245448.044 239324.4866 203075.9218 166646.8933 217080.4643 233049.0634 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266358.7214 228344.8978 178468.0095 195677.0449 350304.9511 343526.1235 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203838.3497 373864.048 114283.6267 146030.7401 212.1362_56.4 - - - - - 212.1362 56.4 4 212.1726_179.4 319722.6354 279691.0795 199933.3646 220346.3259 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 802659.7359 0 0 0 0 0 0 0 0 0 0 193922.107 203762.1395 292636.7702 217064.8549 262415.4265 261377.0879 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233338.1458 239876.537 172194.2602 201914.3707 194787.319 204984.325 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 177731.0466 179223.8568 206471.4233 204121.9387 216317.0038 203455.9585 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218107.5218 235742.282 186364.1822 722363.35 212.1726_179.4 - - - - - 212.1726 179.4 4 212.8383_26.4 62274717.89 32209301.47 31036841.79 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260964.0693 370283.3901 246148.1902 286636.2932 264918.677 215293.2414 275709.5691 289768.1679 187860.6575 0 0 58522.57587 118487.9258 93222.85691 126868.4949 213547.9267 309056.3889 369011.1137 420727.3971 439656.8804 312668.0894 320611.7882 307991.6727 193710.7577 335704.0985 292122.7655 382728.2346 280794.4945 398619.496 131293.2213 319264.4725 338928.0524 325205.688 297130.6295 286070.3315 305635.9399 140642.1909 301661.8827 95031.88088 236201.4328 435147.9813 280465.8069 316746.4656 100016.8389 144420.995 254902.1318 413093.6195 118901.0621 482812.1062 352964.2018 458791.69 277520.5889 384033.878 58524.23172 71066.10797 63527.54218 118029.8053 212.9329_196.4 - - - - - 212.9329 196.4 4 212.9744_30.5 0 0 0 0 0 0 1610162.421 1342205.705 1975369.556 803749.6773 515827.54 1661521.697 2312095.797 3777501.964 901667.0213 1306060.621 1134976.011 742608.2659 1650325.28 1012058.699 775698.728 941808.8627 1443614.896 1646254.548 0 0 2576889.662 2080697.228 1230610.581 2920656.195 1102490.251 882569.4322 1157956.336 1254168.136 865015.5374 1448201.296 1494805.371 570246.0704 570911.3417 2021802.183 303696.3529 1697364.595 6515172.967 2362943.045 0 0 0 0 0 0 0 0 0 0 1637175.582 1064096.544 352284.6561 1059229.475 3665003.685 1058414.861 812880.399 0 1021047.784 0 877655.7734 0 599918.2342 978331.5016 3422244.048 1163262.833 2583249.675 2463551.658 0 0 2758605.786 808850.6455 1236939.213 966649.9961 1932059.737 1166314.572 2042721.726 1357623.01 3693461.99 1817155.006 694801.7518 1032764.539 2989581.457 903323.7198 0 1735605.82 737070.5499 0 0 0 0 0 0 0 0 0 0 0 1455667.955 1641866.879 2390360.22 0 1139973.717 0 0 900696.8969 3370855.74 419270.7766 1595109.048 2134745.24 1057308.929 4147883.009 1092314.977 607249.4428 2692650.057 1114879.192 0 0 1010136.993 1009353.693 1236607.163 896863.3706 1247847.213 1394631.077 1408080.771 1489219.684 1042521.003 1180323.941 1772762.085 1023353.752 2272284.794 2358069.46 0 2106883.284 0 1641384.262 0 0 0 0 0 0 0 0 0 0 1664793.87 0 1982626.782 2900048.59 1310907.64 1223950.458 1114026.832 1093892.709 3065741.504 819398.4423 0 706365.6386 0 738425.5859 231760.8294 1286183.263 0 0 0 336592.5845 2585344.416 885502.8831 1679678.135 5687543.167 906913.0509 1062485.959 1301864.719 659614.3168 1104374.553 0 1223737.671 4087732.541 2002509.675 608046.9718 1138393.755 0 0 0 0 0 0 212.9744_30.5 C03753;C11582 2-Chloro-14-naphthoquinone;2-Chlorophenylhydrazine hydrochloride;o-Chlorophenylhydrazine hydrochloride M+Na-2H;M+Cl Multiple NA;NA 212.9744 30.5 4;4 213.0005_48.2 0 0 7325179.209 8536705.592 21161945.71 22014386.96 2320002.332 0 10058887.66 11959720.84 14619800.54 10921952.32 11270693.75 12222727.66 5878057.004 12057707.22 0 4670215.403 11795572.12 0 10716017.51 7422682.247 4138182.339 4928610.649 20376621.48 21362241.08 2654815.358 10116431.39 8134894.178 0 0 5046164.573 10284612.18 6746850.557 10462815.7 7047553.46 7085945.008 0 2801711.877 3504255.75 0 8031196.537 11694530.8 10203619.28 18579459.34 18518185.61 7755625.345 7874836.095 0 953476.6107 8406785.875 6153990.616 1960946.13 1390742.244 8105324.584 5584970.991 3619800.756 4510510.374 6509788.964 2848108.388 1846478.829 3159714.874 21019541.64 4757207.542 10700653.38 1902783.102 3704606.614 7684953.826 4298118.148 4707323.497 3713639.403 2649210.776 3533281.209 4545795.533 5362672.862 18626630.71 7587746.778 4112572.116 3026500.722 1397123.833 2814143.745 2411987.699 20293845.66 8921354.559 10362434.57 6590188.584 8825221.955 6849053.748 5047279.722 14029820.88 6185349.478 12836659.59 17366041.08 17429903.75 4893851.781 3726258.871 923832.7929 0 9195281.719 8712969.153 1701453.251 747804.7638 25760770.78 7253813.135 2054034.028 3315048.315 3182331.461 3760601.393 11901482.58 2962075.218 8864273.938 4103421.717 19091942.9 10113331.35 0 3289789.232 2558117.754 12195663.01 9452845.552 12018646.11 2639439.022 1750793.598 2737861.415 5617068.637 9007478.038 16090442.5 3156812.36 3091585.933 13359265.77 6130953.194 8784510.781 5012975.485 7452378.686 3539122.372 10366454.82 4402208.89 2096396.813 4248422.469 17434060.97 4741399.255 18981111.75 15502888.05 7979211.795 5804419.861 0 0 6166142.38 8247406.476 0 366166.2412 17420206.58 0 0 0 7401633.265 5369892.271 4784022.897 15047979 4053435.373 7023352.492 17302489.55 13071486.54 25613278.6 8508792.328 6742019.744 12257971.96 10570132.94 0 502791.9521 8423701.126 12008652.18 0 1949477.877 12177263.67 14258565.12 15359999.47 11295334.33 6364943.166 8951697 11141749.63 3382727.08 11047184.46 6078691.256 10951684.87 7174604.225 8589072.896 14168453.09 7069939.703 9461110.243 0 0 213.0005_48.2 C15415;C18428 1-Phenyl-5-mercaptotetrazole;1-Phenyltetrazole-5-thiol;Diuron M+Cl;M-H2O-H Multiple NA;NA 213.0005 48.2 4;4 213.0007_120.2 1560435.81 0 3282889.339 3549502.113 0 0 2609452.601 5410867.492 10115025.44 12138683.46 14846845.36 11033117.16 11587693.06 12416827.02 6269010.969 12241285.25 7634663.574 4344253.115 12074377.21 6242851.444 10814052.42 10753587.7 3816829.22 4716149.573 21090594.83 22139055.33 2669748.165 10176238.02 8070459.436 7347128.986 4629409.631 4856216.135 10355141.64 6591820.274 10544707.02 6756373.087 6994203.759 4687322.197 2659028.238 3142484.893 2805579.137 7958053.274 11854953.52 10084461.7 18827558.2 19019025.01 2858664.818 2282966.198 0 1820817.227 6977230.899 7315986.404 2829527.923 4335662.157 8658934.073 4907369.347 4829146.115 2786085.362 5853837.167 4750077.132 2485631.942 3498868.236 18317361.35 4857687.303 9352019.052 2747540.624 5050837.991 8826331.14 3856711.469 5783933.05 5065701.671 5623521.683 4486545.266 4004504.286 5873986.797 16238332.58 4692101.3 3536105.474 6391410.958 5457129.977 3326708.219 3091721.074 12514353.74 11482052.09 13254328.48 4424520.896 11248140.99 4152431.386 3200973.275 12244494.04 5428995.175 7850618.91 22305117.65 22328700.94 6723197.253 6218455.251 1894977.786 476086.8353 4109285.34 4363949.937 1659858.103 1029698.791 0 6874391.062 5475428.789 7468121.791 3998324.119 4414499.104 11326306.29 2751114.583 10469317.64 1544167.889 17593921.52 12217857.62 5068975.376 1181444.512 6101715.508 7665839.272 6227890.489 11405110.65 3198733.842 2447279.378 6093105.403 8181555.137 8770476.443 10078586.62 3684169.516 8227640.9 16658491.31 10822934.81 5344613.512 5052074.874 10384951.94 4832640.954 9959518.908 6091632.635 3889704.594 5932876.858 16143350.72 7038845.985 17496949.34 17207780.17 2797831.747 2499317.85 359629.4183 1043296.921 3704008.086 3898019.938 1919399.327 1559670.146 0 1479006.802 1455229.213 2863153.178 7974558.182 8402310.823 5712460.11 9905639.695 6781494.21 5351267.774 16186439.33 12677198.02 23079500.9 9749485.527 11136437.8 11798446.21 10602547.31 1549911.663 2076592.079 957762.0816 11795671.29 7926457.434 2536680.028 12084655.44 9322871.484 6008023.65 11204037.48 4996215.55 9734456.274 11076652.6 5675667.288 10998219.19 5634547.56 7786345.608 9256808.898 13420491.63 9377198.63 4046880.492 3544146.317 1362296.431 1563999.21 213.0007_120.2 C15415;C18428 1-Phenyl-5-mercaptotetrazole;1-Phenyltetrazole-5-thiol;Diuron M+Cl;M-H2O-H Multiple NA;NA 213.0007 120.2 4;4 213.0045_33.3 5711573.551 6385137.98 5990225.819 6267207.97 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 6310103.007 5941380.457 8221489.913 5341418.963 6776834.039 7041365.775 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 6516195.662 5991651.737 5162674.893 6272862.192 6386278.808 6211265.885 0 0 0 3360085.98 0 0 0 0 0 2695036.397 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 5987937.501 5603537.493 5926493.028 6788368.488 6118501.957 5832375.703 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 5561501.031 5735034.677 6368311.578 6548515.186 213.0045_33.3 C06873 Carmustine;Bischloroethyl nitrosourea;BCNU M_[-0] Unique InChIKey=DLGOEMSEDOSKAD-UHFFFAOYSA-N 213.0045 33.3 2 213.0142_199.3 522698.0767 691127.0979 763187.9194 0 587207.6622 807814.1464 498844.5555 660171.5257 157594.5548 365267.1569 715467.6657 372366.4691 508706.9668 487601.4002 631433.3607 440532.3679 377232.1015 489003.7334 388481.7014 602280.1669 509474.8345 199713.8533 522099.3784 308736.8863 159123.5234 374218.3094 630756.6834 193222.2619 215217.4982 182307.134 376070.472 504644.3249 425728.923 418186.2261 225881.6111 341952.3998 475814.0029 0 381263.4874 0 506501.3209 491694.6537 545514.9926 0 491332.148 254720.6332 0 0 579598.5865 466354.9076 600036.2334 497092.4936 712975.3686 774311.3118 841008.1109 643278.4241 406770.049 523119.2005 425761.5185 0 438879.5663 451725.3362 310872.2705 168702.8925 624761.3505 0 509573.8329 165089.8493 0 0 354181.3493 550339.7131 278927.4287 516329.7038 113718.7658 211449.0577 537587.7318 315174.9146 326820.6991 0 499733.116 436794.4052 302125.5725 0 304894.1545 0 503531.01 259050.7836 0 0 684221.8846 484487.0116 553216.6246 677006.7039 0 0 487598.3947 555498.6434 0 0 762970.7616 421642.6329 640535.3499 474669.1028 531218.377 690099.3117 0 424560.4655 0 0 650473.6677 0 451859.0582 0 553298.0841 558701.3755 285187.3547 0 538331.8187 303484.984 508397.7806 595593.5927 302141.8866 568343.237 443548.2349 225759.4404 264702.4815 410107.9739 353877.5157 533825.6843 0 390603.1648 545964.8126 0 0 0 0 0 0 364740.6261 0 376166.7521 0 0 404737.0917 0 0 0 385415.9132 391894.0151 352410.6789 0 0 0 0 0 0 415813.042 339145.761 0 304475.4279 0 144144.9793 316086.0611 0 0 0 0 0 209252.7362 354775.2119 313013.726 404090.4067 259585.7346 321995.1406 534064.6652 440038.9805 523920.1018 352245.2504 325456.651 590268.8941 577437.8236 679730.2977 551545.7564 477225.2425 361273.9119 639720.2938 721143.0321 599903.1397 973260.4096 755241.6392 213.0142_199.3 C17101 35-Dinitroguaiacol M-H Unique NA 213.0142 199.3 3 213.015_33.8 414397.5181 1996652.237 1310833.801 2288022.359 284313.3099 850813.0292 699634.716 1310535.156 1061808.341 142962.5673 583902.1196 568698.5367 944810.2649 400363.9595 569793.3056 208904.9644 475178.579 150501.5799 459011.3301 2149970.182 1577268.621 459439.8902 1532255.955 653545.5009 284291.9215 237705.6243 623196.9551 2185406.789 1627432.325 156866.2113 383212.4485 1008731.855 361852.1769 577672.9481 516277.9611 2559896.168 2257444.086 962883.0612 135687.345 747749.4911 1754494.828 304736.4529 1588531.194 182966.7845 1246272.936 184289.6963 2792495.737 2054679.74 1858006.334 1238921.67 25640.88774 509490.7557 664624.9075 500386.2019 1105208.346 903925.0647 1134458.327 117073.0413 262253.0921 2026494.729 1027584.934 1033502.966 129499.4685 1796103.657 282111.6171 1042102.471 2138098.588 915859.0425 2133395.84 3071722.483 780499.1809 823320.3177 62798.13682 584459.6932 1133733.332 1306479.029 136081.2991 1969833.173 2488562.351 1700878.42 1662509.126 1156043.305 922561.4656 1634333.318 0 2267348.909 998005.5735 1077349.679 3110113.735 1882943.217 469648.7936 117202.4533 1298783.067 403963.4988 2746.311622 51103.90412 554076.3228 0 2281470.383 1789575.222 51851.65613 443069.942 917176.4689 924238.0992 967378.6386 0 1410989.291 422897.91 1584872.747 2865768.913 93355.61804 2105779.031 1386910.81 1754703.571 1484312.82 311428.0358 289115.7324 1117854.181 1291948.621 838694.2667 906689.8573 369729.9991 475076.2146 199728.3705 201046.5916 65222.28258 541197.5717 354423.246 314987.4038 243491.6027 980465.7877 331327.5329 153628.587 1329448.678 1906585.729 1463187.77 3012765.445 3020550.986 2044863.878 85124.51527 1856559.493 563526.1178 2873751.759 2067232.261 345971.2429 806380.8375 1681378.506 1012441.169 137513.5151 228702.4086 723911.8847 1476790.376 1853066.209 2278454.255 1851559.946 943424.5028 671907.4422 389215.871 532132.6624 1270885.212 104979.9213 585509.0149 825122.8844 725538.713 837411.6831 1667655.893 541917.6918 1474843.48 1636259.565 407993.0604 278225.2485 1353960.509 421325.3217 956517.5246 745947.056 1174366.009 830807.3222 380064.7587 257801.2266 1839896.414 963016.4579 1636422.031 168156.7117 5981749.547 425638.3903 419767.4267 764292.533 941675.2162 1574101.637 499663.4064 382428.769 213.015_33.8 C00672;C00673;C11437;C16637;C17101 2-Deoxy-D-ribose 1-phosphate;2-Deoxy-alpha-D-ribose 1-phosphate;2-Deoxy-D-ribose 5-phosphate;1-Deoxy-D-xylulose 5-phosphate;5-Deoxyribose-1-phosphate;5-Deoxy-alpha-D-ribose-1-phosphate;35-Dinitroguaiacol M-H;M-H;M-H;M-H;M-H Multiple InChIKey=KBDKAJNTYKVSEK-PYHARJCCSA-N;InChIKey=KKZFLSZAWCYPOC-VPENINKCSA-N;InChIKey=AJPADPZSRRUGHI-RFZPGFLSSA-N;InChIKey=XXQFKXPJJNBLSU-VVLSSCEONA-N;NA 213.015 33.8 3;3;3;3;3 213.0218_38.5 7873917.294 7929607.305 11453853.41 11861095.85 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 10379102.99 11185791.13 11282084.8 7708582.17 12540884.89 12414497.52 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 11406988.48 11630637.14 7247346.319 7320175.899 11287654.87 11218678.39 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 10579518.17 10416698.55 6536103.657 7031252.213 11603406.31 11847019.69 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 9865090.186 10520149.72 7033260.133 12057102.38 213.0218_38.5 C15348;C19175 6-(Allylthio)purine;Dimethylcarbamoyl chloride M+Na-2H;2M-H Multiple NA;NA 213.0218 38.5 4;4 213.0245_261.5 10146987.31 9586427.808 9404409.837 5392760.788 30303310.57 36261326.56 24028790.81 15907768.94 16357978.8 15944095.82 15655028.49 16274825.96 15964252.29 11429680.68 11068545.6 6033051.871 5627514.159 18416761.16 17558045.85 12652089.41 18085905.19 18231328.56 6529605.078 18384049.77 17624440.01 19131821.27 12577593.47 18297417.98 18933388.4 15543182.23 20042677.56 14950996.04 13293318.69 20021892.22 13621132.91 18050634.94 21250608.02 9911524.161 11221745.6 22292690.66 21314146.75 19621398.73 20775099.97 20052467.4 20150655.67 20741150.24 26235497.71 21908286.67 27873937.9 33070655.46 27109247.37 0 0 12338870.98 22409415.68 15009798.58 18890630.7 19027099.86 18599201.94 18438595.59 21560402.27 19189082.56 18927082.6 18696655.75 15839958.49 14631607.2 16463289.72 15164060.07 15906092.92 15644400.89 17730354.23 15865848.64 14375742.52 23499425.16 16474689.76 16619162.6 18440249.73 17970974.16 18376408.44 11622788.09 29299970.14 19929271.08 17758452.24 0 19729970.63 20418081.67 19461811.56 0 21068113.31 20298980.55 21911488.14 22013258.38 26606493.84 16062960.85 19118201.58 23492420.05 33801789.65 26100002.08 14170748.06 2357960.462 33318593.33 40591831.96 24310557.09 3959784.581 19738548.3 12360314.05 17955031.57 8869703.208 17622125.55 14605311.96 13653852.21 7855803.29 12414449.87 18916409.16 12696739.76 8925437.755 21359511.96 18660364.64 18652499.48 14481573.74 15882971.23 15986698.32 19891497.18 22107403.44 19453165.81 14251322.4 19354098.45 26816194.86 20196338.49 9430261.196 21236267.57 15071379.32 15132753.57 21069373.16 14183184.06 14088869.17 9001465.481 19961377.8 16258319.88 15428641.06 12233455.77 16267507.61 6433196.75 12412343.74 15974910.62 20112083.79 21000736.21 16337264.01 41513313.93 29451258.96 30789899.44 13354889.98 23127093.03 12523588.63 13218838.33 16656690.13 11721591.43 12274539.69 16120744.68 21951499.99 21268126.03 21084641.55 16519075.72 12720389.82 16327881.87 17294129.82 17426007.28 10906518.63 11244721.52 12627766.11 12331638.4 16361188.44 12794082.39 7397947.104 7451442.269 13523803.49 12598579.82 7650700.533 21796980.54 7532235.334 7711213.618 8035820.73 17306401.26 12669115.53 17420552.84 10697025.06 15191615.35 21420109.01 17965085.58 21418884.88 16656496.56 213.0245_261.5 - - - - - 213.0245 261.5 4 213.0482_26.1 5368230.209 5115087.532 6896878.436 6326318.798 6108885.291 6213033.918 4737165.346 5373230.707 8016063.043 5733630.197 5594565.481 14206101.78 25200971.3 7064957.228 5347474.472 7898931.285 6456499.365 2860875.509 3954349.719 7969198.915 6888457.102 5334954.84 17836095.11 9971555.97 5682762.181 5985789.946 15461924.49 7040254.9 8550877.08 7765992.636 8587289.027 5681394.258 8063851.435 8791117.524 5779800.615 13124171.29 12781629.04 18023124.72 8955670.296 8931565.558 12874014.68 10740525.43 6809960.037 8625199.908 8636307.832 8614306.802 6732836.028 4565686.071 2312519.403 6605279.207 5201865.431 6733061.474 4639547.279 5032087.454 6794708.611 6170284.016 7084065.547 6659146.916 5484807.533 16549511.52 7700572.348 10225078.78 12647067.47 8042051.208 8219902.605 6815318.918 5985297.49 10134911.72 8623876.971 12533413.16 8530852.949 5662265.629 5341420.691 5928188.604 8623256.591 6340929.133 6807081.093 7278380.483 6697209.616 7635971.365 8076901.798 6017164.563 9049594.618 15046119.35 6807236.415 33100135.58 8453632.422 6511147.946 6902019.847 10798626.15 6043855.14 7159245.389 6019235.827 7850528.437 5496643.805 6060743.166 5439207.32 5115122.441 3445901.884 5835998.007 2459728.593 5314528.051 8427728.275 4805401.488 23637219.42 6252540.483 10943974.83 4552382.233 5490021.36 10450831.56 14339609.5 5864216.011 10589707.51 7673581.334 8927383.561 5512789.755 8211790.359 7653200.252 8684559.963 6567966.501 4143072.619 2832451.903 11393581.22 10361893.36 12794576.18 6635119.312 11087598.25 6095063.523 18300371.34 16012038.43 6372463.651 8834385.24 11307800.94 7300496.011 17164018.52 7901821.36 7296687.106 9706548.251 7235072.82 6277891.312 7931234.08 6437420.74 3339267.366 4821283.51 2653635.197 1595762.994 4746100.384 4142776.438 3474115.094 3838032.848 4216335.708 4605405.363 6855944.416 5352003.889 8636361.407 7790092.178 8384517.64 17743851.55 9433966.066 14216241.14 8687930.297 9200682.983 8192808.942 10268954.44 10893965.61 9797831.694 5503863.51 3525976.851 3631520.321 7166868.042 7152201.729 16241985.79 8003852.985 9626130.182 15902848.19 11520601.95 7180718.854 10462513.62 15144445.15 7624216.45 22251570.26 11483194.58 6747777.148 9195886.005 12866804.95 6291242.868 5769379.077 4022040.592 4741366.163 3134244.989 8258315.406 213.0482_26.1 C06819 Amifostine M-H Unique InChIKey=JKOQGQFVAUAYPM-UHFFFAOYSA-N 213.0482 26.1 3 213.0546_193.4 576789.0941 377090.4507 429628.0178 538198.4468 972615.1373 969283.7102 1016768.62 669536.1731 857094.9823 894094.42 966098.8147 796509.734 761352.8797 920911.7684 879754.9606 832468.1783 963300.6801 831879.1625 724426.9141 673803.7515 1088666.521 980330.1297 1200577.458 1009880.809 1029103.279 1104643.42 920982.764 771788.8196 1329722.163 209275.8472 696696.5293 800175.9136 1129206.245 681720.586 1031864.678 488733.0904 737925.571 795665.6294 943387.2407 715291.5969 492197.4278 943894.9418 992147.8008 770352.3971 500164.6197 889505.2977 781109.881 327852.9405 508861.5803 547955.5827 515957.6337 535444.6624 579828.6282 664885.6791 591681.2578 883733.6732 1410062.878 932403.4155 1056091.888 874465.1508 959975.4017 1137656.545 1005546.328 934619.6044 732873.2077 843511.7125 720035.3118 866706.9803 699815.654 1002322.609 1121804.361 710192.4595 1342742.886 927493.3099 868386.0084 593492.5479 801294.3138 1047103.738 594964.9758 995961.9624 716235.3761 957539.2165 581136.5306 912288.0956 788016.048 1035340.541 759078.4245 982055.028 936330.5189 829256.482 462886.0792 811022.0737 1211900.194 1017737.82 647938.7962 281810.6533 627526.1228 266357.0075 555485.7623 233790.5936 538285.7145 779288.2794 629315.3188 486943.3332 1025969.035 504754.0189 821846.9505 705711.8884 661462.3832 726593.7965 851887.367 1115296.844 955095.7861 673538.3053 619181.2748 979214.04 1006820.037 1057196.43 962846.6803 802306.1828 1465385.793 937821.8395 589277.695 842862.1594 929592.901 764544.5732 970482.66 1013386.782 796824.5847 492506.2554 1020980.331 652776.6154 925659.9966 1118589.409 1046426.29 781062.9128 1286691.988 808944.7047 759835.2004 984717.2067 843036.8295 847312.3558 369784.2945 749599.6781 632572.5259 519495.1083 364036.0006 359612.9901 575321.6057 315506.6337 409506.3848 840942.3813 772067.2167 903911.3231 835258.8052 962768.1481 511470.9527 428754.6713 915476.0172 816564.0923 1054420.473 645973.3791 739340.4383 1343360.825 1038184.002 1192575.268 995762.9648 1018717.38 661982.3849 982802.2912 598074.6755 455584.8631 754625.9691 1043836.641 804721.7238 976642.6113 1099693.315 976070.1456 423183.4328 995517.7491 708461.5258 1200477.45 1122961.667 1113650.574 1140519.057 1318578.577 1099571.849 759517.6027 813821.0752 407910.8348 532595.253 213.0546_193.4 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-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;InChIKey=ZQBAKBUEJOMQEX-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA 213.0546 193.4 3;3;3;3;3;3;3;3;3;3 213.0658_187.9 1416638.216 1638785.055 1755097.813 1769351.187 1973464.553 1949588.49 1926790.04 1959779.097 1796484.742 1906548.75 2079979.95 1932557.267 1774524.201 1873705.018 1735914.885 1706335.218 1696182.644 1756752.97 1773379.912 1959938.274 1870481.803 1741201.999 1954493.392 1962911.454 1764419.99 1722082.695 1852158.149 1960906.013 1902258.018 2014067.102 1894168.169 1968083.294 1901234.872 1761840.761 2087013.549 1715233.863 1922081.879 1777751.172 1859826.813 1830077.873 1781755.95 1862952.831 1768875.535 1746054.781 1647000.742 1618795.208 1633576.825 1684434.779 1666803.239 1938799.886 1873469.064 1865794.287 2153537.311 2177882.19 1970217.175 1911287.853 1911109.237 1854624.499 1872994.329 1886287.597 1853409.635 1785033.213 1524510.831 1383606.922 1569702.201 1726180.876 1713495.04 1768214.883 1641629.346 1841445.694 1842712.556 1852187.006 1801633.084 1853971.147 1734337.141 1765906.035 1817210.552 1774392.522 1784948.801 1677526.571 1759301.607 1820389.861 1827124.621 1927649.344 1903786.291 1925119.672 1808828.736 1835828.217 1766444.248 1902734.174 1813201.637 1854307.108 1706630.96 1732258.57 1653321.817 1745733.155 1863635.693 1819839.524 1800945.97 1911441.203 2191102.079 2279867.823 2064611.856 1892252.133 1923519.327 1865466.394 1959265.192 1846917.068 2031000.016 1742186.025 1741529.58 1715962.091 1753241.208 1771617.492 1768405.783 1746317.221 1833647.137 2004660.567 1779137.615 1955443.43 1681503.136 1635652.657 1725031.238 1835473.585 1831471.822 1740689.887 1773144.249 1808477.226 1680387.412 1610215.994 1645418.146 1751918.576 1875572.399 1956421.371 1845253.919 1867133.718 1826819.181 1872271.154 1852540.227 1846236.035 1647667.224 1633975.127 1622607.263 1635845.647 1630562.541 1761476.414 1825259.799 1718189.447 2248997.019 2218896.91 1965632.324 1968524.9 1725461.449 1758798.177 1886448.08 1760023.115 2028878.861 1939102.362 1754198.903 1843120.549 1911065.517 1839021.566 1812045.899 1936471.701 1942998.525 1874268.315 1918467.224 1720819.106 1645009.199 1767634.654 1626965.159 1740017.472 1751087.481 1850146.161 1903200.577 1906312.499 1834019.153 1918549.855 1784103.703 1877431.318 1852298.566 1890030.245 1787149.52 1654134.132 1677725.946 1516201.465 1587413.1 1580428.552 1514599.932 1698109.186 1895457.83 213.0658_187.9 C01854;C06876;C07327;C09907;C10730;C11743;C15181;C16151;C17500;C17574 Streptamine;Nitrosobenzene;3-Pyridinaldehyde;Pyridine-3-aldehyde;3-Pyridinecarboxaldehyde;Nicotinaldehyde;Acanthicifoline;beta-Peltatin A methyl ether;SB 243213;Wortmannin;26-Dihydroxy-N-methylmyosmine;6-Iminocyclohexa-24-dienone;12-Benzoquinone monoimine;2-epi-Streptamine M+Cl;2M-H;2M-H;M+Na-2H;M-2H;M-2H;M-2H;M+Na-2H;2M-H;M+Cl Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 213.0658 187.9 4;4;4;4;4;4;4;4;4;4 213.0701_56.9 1353308.776 1031022.417 1021744.18 757209.457 2383045.158 1298195.571 1941269.877 3102603.322 2807676.021 3306978.631 3289970.508 2488311.993 3557102 3868338.018 1884665.157 3146789.513 4604154.409 2500532.977 4082249.806 3449198.114 5005579.886 4625989.125 2202082.159 3474905.912 1923392.393 1102776.523 2813233.196 6939430.75 8100144.247 6628633.965 8122912.056 6576238.097 6790354.879 8907359.109 4621202.262 4845267.441 5400510.129 2844293.727 3500104.951 8135399.008 6673978.659 1287717.032 6497415.436 7445820.676 4471438.572 3159749.909 5201141.023 3621859.562 4537367.329 10564285.03 2000978.729 1574231.458 1286813.985 3983293.42 7880047.852 7217736.27 9626276.666 4441634.094 7373539.021 7384309.123 7160990.702 8848977.999 8166714.045 7709060.199 4325119.661 2983781.601 4660159.928 2399685.061 2447661.184 1391028.323 2240192.348 3498769.348 2449382.55 1754392.456 2542535.594 2599030.956 2868218.745 3128775.908 3196474.359 2872272.283 2755343.373 3266080.59 4715731.477 2488523.784 2810294.53 2932427.86 3300061.033 3465017.958 3927201.296 3794499.152 2568380.205 3690585.26 1984943.059 2413024.983 3480801.108 2965427.641 4001555.165 2298257.09 3512357.74 1516481.209 924443.0887 1940972.335 4176426.037 3261400.925 5506533.333 4331693.756 5039775.079 4619386.709 3361975.174 3034835.844 6246939.197 4641240.482 4110123.499 5432205.545 5607604.039 6538406.315 6481018.574 4337702.924 7306412.08 5501210.759 484284.8884 4130164.563 3334302.161 1848082.98 6690883.538 6900611.94 3217500.091 7672033.447 6371061.854 6847248.799 3752091.222 3823750.37 3120069.299 5235229.134 6207849.562 1293951.653 5495126.797 7297848.564 4109192.773 1215078.227 1688576.783 630175.3894 2630440.407 3257733.068 0 2872206.871 4167198.391 3906012.722 1680576.079 1515625.867 8375156.991 3080454.231 4388510.586 2935638.612 3207580.333 5929934.412 7291873.158 3703165.807 4833807.086 6873403.447 5967846.418 7129868.709 1780893.186 3136931.155 3338814.417 1763107.943 5864862.183 2257320.887 1709547.957 4003037.109 5547796.713 4513991.93 4705210.594 9526749.904 1619382.662 1660703.751 1415873.146 3660558.66 2441951.265 4264287.899 3776930.845 4319281.267 2885501.232 2745560.105 4936967.468 1662399.397 3068173.343 5524648.747 5303182.467 2428935.182 6934661.629 213.0701_56.9 C02638;C16632;C19457 3-Fluoro-D-alanine;(S)-3-Fluoroalanine;alpha-Fluoro-beta-alanine;3-Amino-2-fluoropropionic acid;1-Methylphenanthrene 2M-H;2M-H;M+Na-2H Multiple NA;NA;NA 213.0701 56.9 4;4;4 213.0758_136.9 557325.656 374587.7939 414774.1841 363611.9259 102263.9007 290509.522 338670.2374 96353.23139 389105.9764 336870.1048 234156.4036 475392.7811 306858.0325 451311.5084 324932.5597 358716.0044 373018.5492 193596.3838 266300.4527 549231.7693 372098.0476 320584.4251 549817.0716 545178.5733 395075.8165 445850.7197 343191.9193 486871.9054 472465.6593 402337.0427 316324.7415 281388.3824 448088.2279 372522.918 418708.4285 311943.6665 321245.9784 223859.4742 297558.1606 224557.323 341763.8913 322611.1756 387030.1203 391345.6196 317482.5361 379335.7886 208934.4166 367647.7367 312745.2165 259541.0362 83896.25176 308451.7334 283406.2754 181908.456 502349.5463 146325.0915 447971.08 534987.3674 352323.9837 465856.1657 456072.8253 419331.9257 298442.557 236419.3549 671848.0526 443240.1972 231707.8199 348179.5408 342583.0084 436739.9868 483498.4025 483254.5528 311307.5428 625693.0897 435091.083 251766.5364 266228.0534 435836.9759 312388.6873 428456.4384 392491.7878 491737.0839 453869.5056 476260.6387 369067.2126 345028.1764 236405.0108 403102.7491 418940.2985 340833.0288 551081.4427 287991.0487 232554.4551 417671.68 224606.6587 220027.7231 388396.3817 352066.7711 220281.9991 355072.8864 476291.3795 584210.9538 199644.6533 365346.332 231031.6506 473057.5442 497727.3292 356603.9251 380425.8313 533485.7059 291235.6119 398004.6193 550748.7832 464964.1569 396212.4242 257861.08 183838.3506 455867.3233 484817.6813 240529.7219 562069.6705 209398.6017 202659.2157 200386.5911 376638.7103 383481.2214 156761.8432 183629.6366 314034.01 451426.2552 145332.9033 470312.9374 241266.7323 419839.343 312818.682 366774.5975 423123.509 386574.6235 480394.5632 275276.5572 529186.1269 466582.4824 233188.4793 339558.0089 281507.0048 344411.942 474687.0862 226793.7102 467039.8652 490088.2368 152235.9385 540690.9642 497406.5563 442165.5117 100666.8658 474517.8968 245183.7567 358796.9031 254712.7711 518188.7726 184532.1611 266559.189 337041.6722 591168.3792 496614.6656 504394.9214 280085.2155 289653.5436 510591.3958 360511.2622 263699.8178 282883.861 332491.8109 541034.6083 353375.4706 346866.9436 287644.6826 418553.7605 234892.337 464451.8289 334953.4817 279647.1483 212323.8034 142316.2441 302544.9342 415603.1253 601764.1293 277344.1364 298538.4447 218385.839 353168.7226 213.0758_136.9 C10458;C11913 Furcatin;D-Mycinose;6-Deoxy-23-di-O-methyl-D-allo-hexose M-2H;M+Na-2H Multiple NA;NA 213.0758 136.9 4;4 213.0846_54.2 4117892.12 1428320.245 740302.4749 634378.6548 386376.2991 438491.6846 253487.5269 352927.8824 176743.4896 239012.8703 308118.7296 377025.293 48414.23316 361802.0399 223346.737 326657.5642 183255.7629 145858.4031 262559.153 294483.8254 222511.7144 400258.2272 196579.5761 285386.5079 405061.5421 487658.9071 305986.2402 234084.001 292147.5251 1653208.449 213087.6116 50701.94568 381393.0373 142204.8568 207948.8043 164776.0507 173430.918 158659.1447 223861.209 201584.7669 277338.3435 287766.2363 161053.9224 155839.0085 343159.365 476784.4792 683173.514 986016.0431 456810.799 1197302.762 263693.7667 1234031.914 274368.2537 507720.933 312596.5555 0 0 0 192407.8637 188936.4261 445498.64 276453.3194 574815.9852 710896.0244 412476.7078 200665.5105 903528.5518 183308.3225 162179.6572 384536.3035 0 223149.5996 184116.3838 171295.1971 149747.4205 461073.6869 0 1993128.783 316132.5121 124280.7696 0 208532.6337 410157.6951 200210.7301 174446.6623 0 225264.0397 0 0 379863.1338 0 0 533243.7102 546950.0663 332242.8571 1779142.036 440469.042 170853.2915 1021611.904 284951.6345 337637.1744 508411.5457 198447.0206 0 236107.8974 87886.81907 375830.7454 229007.0242 488764.4812 332837.4942 530095.0289 570396.2158 424125.776 0 0 0 0 0 326526.9413 388343.4825 267022.1726 147383.8675 0 118385.6329 694143.0998 0 125637.7649 582021.1293 341018.6243 596271.4845 0 0 0 0 270641.2333 258604.5755 0 0 616279.969 0 494013.077 278556.1593 2467460.806 1529842.737 270637.8021 1974021.185 489180.1951 949632.2369 0 702982.1017 558111.9665 153290.2529 784459.2892 0 0 350307.8593 281662.2382 184258.5199 245085.1998 134116.3713 398104.0303 351997.5083 451663.1759 120916.6704 343070.0756 284219.4219 449818.1883 50952.03297 167838.2664 554666.3545 118041.3149 0 0 229009.0078 288650.2083 0 157943.6005 0 0 0 267780.3188 312994.0976 135783.3098 324741.2455 320839.3829 359549.1488 359239.3799 1215455.345 1872749.215 1904798.04 1639716.651 213.0846_54.2 C08951 Pseudorhodomyrtoxin;psi-Rhodomyrtoxin M-2H Unique NA 213.0846 54.2 4 213.1122_144.4 442205.1513 236906.2928 225579.5741 203077.8692 266597.0128 333142.9101 196762.1192 445843.2198 413687.0681 313932.248 501124.3777 256530.9299 288130.4372 250819.4781 485139.8556 322218.4722 379005.552 436371.7874 231509.1229 169428.6594 365211.0628 473616.6742 417506.9815 348957.8662 506489.0962 430615.313 308548.8188 479668.4275 467926.5644 268303.1979 344446.2403 476725.2874 331084.7293 309569.7232 274943.1699 286430.0992 244417.7757 111213.132 376060.9501 271481.9763 263118.2779 181945.2638 205866.6457 199548.5569 312149.4658 434819.3812 182924.9462 178009.2853 447276.6375 485291.7465 180701.1449 226962.4605 346433.3276 628333.817 327836.5979 532543.121 274825.4083 194697.6954 509394.2482 283554.7553 233749.7316 201857.3267 167485.0999 322777.9805 179750.0951 250282.1999 326042.8214 146084.5466 450369.8452 158202.5321 303213.4368 578266.3681 176585.5174 224464.2624 399583.7896 487151.9353 289380.6602 483005.3584 476090.7433 268911.4909 388188.9242 247433.2417 306396.3907 413718.6453 309991.0363 611612.106 442830.7611 384717.1091 109077.1061 388078.0222 388590.9442 383288.9226 373952.1933 197075.3197 207561.3684 248765.0337 229615.0832 305708.0717 310032.9248 306995.6287 328031.599 394855.6356 299092.7407 125978.4889 182648.6143 103905.4275 263618.5175 385280.8609 561865.3521 542683.0413 363590.72 372101.2786 372418.6764 537824.8471 352975.3315 296304.1493 589215.4601 363977.5156 243479.786 272347.4852 376198.2113 219691.1561 219723.2129 508762.3411 218801.6672 305849.6853 277300.0885 469720.6512 361551.7651 608624.9868 198242.6743 143979.629 356729.1504 384086.6561 367155.3685 241337.2628 383790.747 360014.7988 237602.4666 367933.8914 181725.3073 261479.8693 304261.2873 246245.1275 191521.3093 234988.0419 267044.9006 309232.1964 282222.8209 153838.921 232859.0106 215523.6824 257141.0819 266032.0145 286989.2972 191844.2191 133919.7481 419131.9108 344293.0307 216081.3609 236579.8889 312344.5548 425729.8586 285324.9323 616020.4088 270549.8017 233249.5826 705878.3793 213542.0516 293787.8515 303059.8973 359258.1267 691817.3924 531444.8165 267566.3201 273256.6116 206403.7666 207527.006 167633.4834 491692.7826 540494.185 501932.3907 249022.6228 471730.2565 385829.2418 318814.0197 402679.4094 341218.5077 200802.9402 278257.1946 316929.7363 213.1122_144.4 C01223;C04130 Methyl 2-diazoacetamidohexonate;Methyl 2-diazoacetamidohexanoate M-H;M-H Multiple NA;NA 213.1122 144.4 3;3 213.1485_211.8 1112571.634 704455.6402 454016.1729 584882.0029 590704.1955 1466680.556 566478.3989 714098.197 1578411.667 990640.1568 1643278.547 1360784.856 1428790.334 1552809.705 623223.995 1477431.389 698492.7468 1127944.149 841642.1372 1199253.598 1263675.465 1613205.59 1290092.552 1727054.263 1347290.505 1288452.903 2001491.292 2173563.946 1007178.814 1577227.606 666756.0544 708212.5568 854836.2873 1282384.557 939974.0683 1183112.663 1028798.856 605379.9631 482657.448 1260707.237 923010.9583 447063.9679 634774.0902 708985.383 310240.5318 921018.5294 590918.7716 581422.3498 634465.9584 310756.3557 657481.6782 722886.7876 1106217.611 627390.5161 1366692.689 536051.0718 857754.6666 1032518.954 1729569.592 1444172.294 0 617553.9186 1022399.509 1990657.051 1224216.569 1091832.972 577976.4803 1823135.348 835338.879 1594034.126 1923158.193 1083499.723 1847650.337 1760518.496 817229.5208 978268.9172 1759231.372 928293.2769 1250567.336 1302011.736 1597455.892 991607.0231 1278598.487 540115.8886 1152062.324 674205.7682 899575.7966 825513.8681 1144139.543 1377640.568 638889.0948 726637.0649 821835.4952 1324717.527 1082787.323 353818.6043 681789.8139 753267.9755 1349404.169 1845726.353 640428.5236 570191.4917 888223.0642 599550.2571 938731.6711 583793.4468 1049858.419 988632.4466 2499825.424 1598535.266 956859.8661 807573.4245 1060656.604 1503562.692 476171.9166 1968119.703 673627.9085 986230.4178 1027101.613 1033116.619 988199.0509 852483.9203 1092246.33 1358178.495 1051185.209 1517279.142 956875.6933 1067524.258 1726235.776 1275792.915 681098.3425 1295361.384 948959.7406 867827.2032 1876155.642 1243831.419 766159.3908 925744.9559 570300.935 1447734.128 1414290.264 1078099.515 424585.377 475489.6637 1025340.08 429345.6178 887853.1145 1115168.649 375141.8619 161356.6861 978101.8339 722274.0283 1914841.277 1579174.134 1387925.388 971546.2897 1238561.52 1089794.967 863059.9016 1252590.79 1337810.184 706739.2149 1132080.352 886358.6756 656679.9138 697477.3693 558625.8812 1297726.445 1353183.033 1181793.516 647712.1315 1874076.751 1331824.005 773762.6762 1039683.592 1178686.707 1608793.737 1350769.646 1009967.882 696539.2767 301819.0132 1220877.517 1021585.68 1316775.851 1154629.035 1848746.719 848026.6806 627143.3985 1180788.8 1397907.459 228108.6748 213.1485_211.8 C02367 3-Oxododecanoic acid;3-Oxododecanoate M-H Multiple InChIKey=DZHSPYMHDVROSM-UHFFFAOYSA-N 213.1485 211.8 3 213.1485_283 1456077.493 1106647.291 1698449.812 1379774.701 2463343.531 463114.1428 454141.8696 532358.39 493233.0451 524768.6222 424172.6731 383721.8537 476432.3107 405252.4576 402025.5465 490487.4544 397504.6261 303464.5155 513979.7213 490349.3021 421425.1157 517123.2986 495439.0557 630888.2015 605448.775 609601.6993 526778.9581 446588.9753 466989.7793 414251.2796 542145.0728 425677.8439 536809.9885 413258.6486 503281.7747 518479.2552 555230.4469 422837.6115 504001.297 580374.8865 479339.161 642873.766 425338.8548 428780.3689 551512.1368 543841.2476 674584.1229 820576.8388 1070895.368 1812508.439 1197502.832 504672.6623 0 858240.7384 551956.2267 461602.8538 677994.0468 732424.4259 514274.8034 497451.7277 664810.0853 553015.2034 1118105.778 672604.1707 677941.2258 393493.9548 555964.6622 393266.4836 329936.6109 779068.3872 573150.2435 685333.6157 507825.9506 739165.0724 580947.7368 804016.5318 709566.1203 533625.6215 619264.2905 815247.8186 497962.8991 612434.1891 533027.977 487113.2868 629897.0809 495859.4289 800360.3786 540256.3661 651696.4098 571491.0665 375724.3602 648136.5272 487365.0387 589862.5654 1257888.145 1197487.71 0 287581.7927 409460.5392 841315.1377 1302364.685 1117326.02 243927.8851 406723.1548 268377.1515 674769.2075 672190.7403 531209.8971 1019666.754 617196.8027 527416.1071 544742.7337 991064.1652 627922.2813 534883.0675 1203716.482 381127.1076 802107.3321 677084.6023 392490.4025 471636.1737 469213.4024 779330.2754 689957.2525 496206.7755 1024590.323 401595.2121 555357.2566 244631.201 376075.7601 499755.9261 710855.9367 835784.891 304314.6274 739434.5446 698673.3593 1081594.349 825846.1241 1044947.114 795395.9442 607479.5892 658567.1705 717306.7576 329909.6008 1453396.682 0 556768.6665 1044654.471 1318781.413 1026508.631 650263.0239 674175.8401 974677.6697 807686.1228 666015.7135 866148.0695 527718.7156 613948.9245 1252182.175 418435.132 499750.7475 663245.987 553983.1629 538823.3633 758839.1253 472419.6795 726086.9332 691323.9802 793061.9172 608033.3102 497152.0789 505367.4256 542480.3489 229065.723 666516.8467 810946.1876 576684.4572 606595.9255 660842.0421 720621.799 765489.6243 688348.32 883762.8823 612862.3746 435094.1794 697665.5785 388563.9371 1128716.147 1056704.504 463147.0537 727252.7842 213.1485_283 C02367 3-Oxododecanoic acid;3-Oxododecanoate M-H Multiple InChIKey=DZHSPYMHDVROSM-UHFFFAOYSA-N 213.1485 283 3 213.1848_293.9 1888476.337 1832050.47 2027609.115 1958778.391 1902164.489 1777267.492 1431475.83 1677500.711 1535432.703 1475509.762 1572887.328 1717514.494 1640917.77 1995284.114 2112557.268 2078239.801 1841498.451 1623388.135 1570782.105 1261728.142 1424863.568 1433916.093 1393554.347 1038687.221 1658443.205 1821680.726 1824973.611 2040479.538 1752562.457 1665784.348 1538908.454 1393193.784 1373819.009 1206223.391 1269466.679 1445703.211 1248288.119 1375934.571 1595311.382 1534915.767 1784902.642 2015909.229 2062767.25 1534930.629 1985736.622 1879374.702 2825774.38 3030009.801 1254668.406 1328377.829 2514609.313 2232324.484 2156489.383 1951276.267 1454467.305 1988283.176 1689145.516 1855025.752 1697648.348 1733842.113 1709415.847 1965599.452 1990996.344 1866903.923 1722652.463 1913101.876 1713472.89 1739787.399 1459846.521 1414661.356 1453678.341 1506029.284 1743611.317 1879350.645 1494988.747 1543446.02 1708895.968 1438837.757 1465831.488 1742416.245 1767202.737 1635502.781 1599211.054 1373437.751 1378182.386 1540257.924 1414076.066 1568921.964 1374138.674 1435705.771 1448961.297 1466139.943 1449184.501 1732840.175 3311566.552 2207473.821 1386510.064 1477349.395 1523617.366 2327639.76 1600615.18 1410982.948 1543010.018 1752490.337 1585117.395 1416955.611 1059981.444 1574544.374 1661316.699 1712839.507 1711245.818 1819599.616 1839259.661 1685614.11 1663204.119 1814988.923 1651137.098 1557725.295 1513623.473 1731897.751 1665309.588 1862639.202 1390662.756 1709515.1 1620611.3 1397346.578 1836901.47 1799737.86 1958587.236 1964365.523 1712287.05 1447792.479 1425641.546 1600131.072 1589545.715 1475632.679 1404669.875 1293737.17 1247596.894 1531682.162 1898060.757 1980757.174 2723479.583 3513830.6 1987970.114 1729780.979 2340244.956 2218930.951 1743180.806 1755885.229 1642582.818 1763228.809 1872127.507 1794811.451 1840678.391 1979323.077 1696169.57 2363248.042 1993275.269 1854961.547 2074676.249 1624538.473 1749026.682 1326869.376 1754865.33 1498748.096 1648863.511 1852646.707 2288252.152 1630195.282 1759293.39 1734611.521 1649691.299 1421261.613 1331694.592 1276287.161 1237262.03 1236423.59 1156182.123 1184772.401 1146551.473 1448123.655 1746580.217 1500506.005 1479094.966 1816691.165 2197538.933 1636478.258 1645631.103 1518159.28 1708847.745 213.1848_293.9 C16640;C17076 CAI-1;Cholerae autoinducer-1;Tridecanoic acid M-H;M-H Multiple NA;InChIKey=SZHOJFHSIKHZHA-UHFFFAOYSA-N 213.1848 293.9 3;3 213.8882_32 5556060.433 1224992.123 457402.1597 758926.1934 2770240.938 3949248.581 5664383.717 8572584.23 3913357.09 7089923.857 9081408.709 8120737.32 6280025.368 9130826.351 7381785.493 10967388.96 10145271.9 9427478.274 13023985.11 9128895.13 14267543.62 7062614.287 12270452.88 7741315.121 9871058.752 9965233.3 8971696.016 13736278.8 6910307.215 10367060.44 7869998.57 8705150.314 10066190.72 7089787.224 4438457.952 13028444.7 11214363.87 7182593.081 10287798.57 4659595.315 7190890.197 8191662.477 7129753.318 7366170.508 5431538.393 5456810.006 560349.2856 1490398.08 829601.9493 0 1518625.29 0 8165927.354 7616414.418 5701652.281 9837376.097 6488115.939 4749112.813 1202585.727 8476112.107 7016791.754 6241161.183 6746276.048 8723089.883 12701476.58 9335956.184 9245143.34 14643374.13 12729436.37 7457382.868 6498276.073 8164725.676 12460679.48 9959749.449 7143878.663 9076431.464 7743157.476 6395175.61 5634400.744 7503959.137 7306952.254 9098611.976 10706462.41 5764397.074 10783706.83 3611791.857 8459996.096 5916865.972 8957020.405 11339229.24 6359833.826 11711833.28 11252564.9 11068778.99 7791515.402 2009361.56 0 1296861.455 0 0 6399053.181 6980577.344 7896147.691 8065616.874 4425444.039 5983561.405 7118432.82 7264896.482 10498932.35 4658269.137 14943486.61 12619187.53 4854531.922 10969178.77 5298394.637 11240280.39 8126689.965 10189078.78 5710619.983 6363999.403 9034531.983 8861046.836 8683539.901 6806603.671 12598029.09 14270209.75 6522697.705 7356028.878 6131817.18 13557873.34 8024509.299 8801461.894 7107332.494 5404411.437 6634574.639 5959998.557 11023895.56 8847523.171 6275679.13 6465433.082 7836347.244 10904350 3335668.133 0 209065.8645 1590970.781 2526802.639 2063573.09 6667186.336 7092319.49 6398413.208 5716679.014 7427889.47 7057091.339 6560652.524 7458870.408 7317370.869 13766401.08 9726726.956 8027471.694 2994449.728 8679874.414 5685431.099 8203582.646 4933261.3 10784781.78 10407277.76 9522866.11 7792845.563 10214905.21 15276242.48 5170002.552 9895953.623 7849704.242 5765729.13 5563425.444 12562403.73 8583346.656 5434891.474 14755688.39 2901085.961 10607244.46 8689002.548 6299088.606 3722596.139 8057422.804 7828983.091 6220635.822 1895691.036 1573705.018 2791522.268 213.8882_32 - - - - - 213.8882 32 4 213.9627_295.5 4492504.125 1331937.905 553663.6889 745355.6033 745574.2422 1189120.844 1324338.83 1463677.719 1471094.961 1783406.87 1184871.944 1801540.988 1509211.738 1494741.47 1531028.932 1302716.928 1575833.698 1557412.548 1693919.569 1582075.343 1657167.636 1529828.341 1328443.528 1692592.903 1832286.669 1925612.511 1726047.674 1361248.15 1534645.813 1511687.357 1540800.662 1560295.779 1760989.518 1730261.966 1775324.098 1687830.366 1658962.343 1135499.384 1207932.852 1037256.914 1232848.071 1057678.225 1126267.385 1042044.995 1239521.776 1186196.687 1729453.881 1155937.725 337421.3197 1022548.484 143765.9212 1040057.939 394194.5647 498127.1905 801396.2333 1342960.415 1506311.131 1549740.938 1269702.793 1298047.702 1487593.835 1360817.027 1347869.421 1880939.52 1850281.707 1904367.659 1855872.459 1766464.436 1877998.109 1919180.82 1778083.305 1532712.106 1990145.502 1899626.501 1703207.833 1669194.904 1621342.259 1365977.806 1419538.769 1562948.819 1635945.426 1334918.857 1377302.016 1470687.376 1639816.657 1405009.545 1694091.16 1759388.191 1673190.727 1533344.31 2030179.524 1806064.049 1783659.267 1826992.58 2417155.111 1756548.82 165078.3955 114014.9021 0 1347533.094 464072.0802 643125.1291 943731.1906 1500395.929 1530474.332 1621351.587 1393421.233 1607820.735 1479964.578 1616744.338 1500247.089 1595972.212 1450325.91 1412915.253 1347383.855 1333506.242 1676120.234 1858368.35 1527647.973 1759150.88 1775994.914 1762059.84 1630366.569 1551477.499 1662359.937 1623704.293 1611179.008 1308889.021 1869866.522 1453214.918 1256035.34 1373068.492 1576377.236 1598974.944 1501365.981 1462962.128 1603059.459 1699811.296 1745361.055 1445272.142 1919357.143 1785738.133 2972448.81 1764104.092 1358827.758 1193547.481 1174153.07 918837.2723 1416978.783 1470402.066 1564886.422 1789384.189 1913017.549 2268859.736 2103105.139 2146020.503 2222749.288 2018904.461 2173131.28 2054939.382 1916373.515 1965312.17 2022387.474 2275645.64 2044683.733 2260095.48 1976242.196 2710121.986 2340527.869 772128.1218 753717.9103 810747.1062 993611.9217 674912.2539 1051702.939 1125538.502 1010872.075 852954.9209 856938.1609 973804.5245 1054501.291 909500.4755 853776.2485 683799.5761 974972.8266 940927.5358 1220230.678 801045.7541 718620.0861 598700.2811 923579.975 213.9627_295.5 - - - - - 213.9627 295.5 4 213.997_32.8 2432325.578 3898260.255 2513576.824 2164653.254 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2334584.563 2205208.186 3917147.634 3457063.425 3806867.846 3764480.503 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 3782240.005 3730112.881 2056922.562 4246052.384 3772650.159 1983153.957 0 0 0 0 0 0 0 0 0 670813.62 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 1587720.424 2425638.595 2882275.671 3278470.335 3056828.199 3027839.669 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 3109613.826 2940499.019 3476087.283 3614058.241 213.997_32.8 - - - - - 213.997 32.8 4 214.0241_285.9 3459779.897 1680526.551 767346.3479 1235010.007 655125.045 729665.7479 475164.3303 532710.6416 710826.2894 579578.2863 1031239.303 740198.8288 808884.9682 802898.2836 914723.644 743307.0407 687070.1589 818745.6621 745320.8355 804134.9202 970602.0316 708162.8291 850716.4428 543236.5694 774661.3965 736584.0124 863567.9544 494249.0964 569811.4236 741369.8256 1103103.502 766423.1833 968398.4705 708648.8159 1541932.363 958279.8459 967217.796 1267643.497 867104.508 860020.8817 1050127.15 788136.0653 949729.0022 952147.5757 898209.7693 1050502.054 1418538.412 1341859.367 759435.9129 1527919.885 743284.36 741307.5897 691011.0774 595696.7368 723643.7833 704765.5428 738086.4981 708908.5098 991236.854 969910.3819 912723.3771 928887.3469 799258.6145 1131552.606 996629.1938 1059863.112 898812.3192 435140.5576 889605.3516 1125193.77 1011595.567 958079.6474 1093769.605 374180.5988 1047911.986 1096879.146 1147703.947 729426.7625 852500.9186 656552.7215 504692.0585 868634.1593 1202924.706 1324833.679 1056993.512 1045355.15 842874.6871 1272980.081 1619276.897 685090.8693 523281.1079 664523.7868 1597598.092 711671.1894 650621.9897 1336682.093 1334857.285 1540246.138 1062731.175 520723.8664 625473.186 763338.9271 833125.0558 759592.562 946294.1972 819168.6332 1067025.887 1489084.946 996815.9092 922592.0355 1061267.167 874340.6325 973085.0172 908792.5482 914663.7174 1029359.579 922487.9269 552368.8659 1165276.296 1776451.878 703855.2253 235583.6849 1125833.037 1234372.589 2105858.296 954406.6362 1012895.591 1112983.811 601743.2207 996742.6934 975126.7197 1051009.535 1282034.558 144734.872 796915.6509 972973.8032 1036317.864 1092481.521 1379264.271 1279188.099 1174073.01 519995.1062 1671325.358 448245.7426 294824.5696 1200996.062 412648.3672 960249.6652 780797.0479 577565.4653 980243.5076 768722.6545 678623.5232 1287564.796 1326843.113 939608.0482 1664166.909 1192120.349 731803.678 1446982.073 1004428.311 940522.8145 824034.5672 1041352.246 742981.3132 821033.1941 1303268.241 573332.2243 1160977.059 1379371.839 856626.0858 990558.5743 1304476.359 1048713.962 740128.9649 931780.4672 1107962.893 2059779.719 1292778.05 555867.104 740660.8604 709560.6327 911849.5232 1240887.442 768782.682 1039781.092 866077.2791 336989.2331 528018.7988 405966.5278 917940.2226 214.0241_285.9 C05673;C08133;C08160 CMP-2-aminoethylphosphonate;CMPciliatine;Calcium gluconate;Bicalutamide M-2H;M-2H;M-2H Multiple InChIKey=FBADRUOBFLBKJQ-CATXSGLVNA-N;NA;InChIKey=LKJPYSCBVHEWIU-UHFFFAOYSA-N 214.0241 285.9 4;4;4 214.0692_185.8 2394222.334 98065.25434 0 0 110779.2829 112882.8085 132516.6198 85290.59434 132866.302 118797.5287 137512.4932 100588.9944 107418.0929 101134.1517 81803.05958 97196.96298 131041.4007 117972.17 95465.63731 96660.56744 100710.6078 108781.7747 102546.3738 101759.7421 112118.4318 95757.57947 96737.84625 95694.49473 118792.9726 93533.66713 99459.95282 101637.2525 106582.0448 104172.3829 100448.4557 108733.4097 106567.5003 0 89007.86268 101207.7506 109806.2008 95227.66765 0 105861.214 121395.0429 97847.96245 190813.7545 0 0 0 0 0 211568.9958 505208.9578 0 513678.6069 94243.6371 147868.911 180236.7669 138590.3662 144552.7394 349311.002 0 0 0 74498.16246 60950.21206 125494.6757 132018.7653 0 79786.35564 228523.3292 117892.259 108548.762 0 0 0 0 6590.617253 80199.52392 0 134215.7139 62443.5117 0 89914.69197 99050.10133 116440.4566 83889.17082 23559.38453 113035.2764 188461.6424 108691.8974 42601.81154 97579.05384 0 0 0 0 0 0 208530.8827 501467.0588 120915.9359 259501.2441 162531.3061 128026.9398 128454.9836 269380.8411 0 122030.0028 150462.4885 95768.00182 256353.6088 168492.2125 0 282490.2232 0 146318.2461 186289.8994 158173.7625 76103.92868 146445.7945 102089.2144 487040.3971 61639.79514 108300.8939 327529.9439 0 0 65531.10249 0 120015.1703 81015.62329 0 119265.7333 77150.25799 60740.47077 125212.2274 21415.92755 0 29622.26238 90596.88672 492537.229 449686.729 0 70069.06015 317689.7277 356645.884 129528.6894 289038.8105 61294.17511 52037.76576 59838.99009 58894.51267 117771.8026 150767.4927 102435.5409 84153.97767 244078.4132 0 0 99030.82359 101223.55 68599.28349 73932.30886 172445.372 46190.49542 51260.429 46275.39227 87707.70662 86211.39969 51723.82429 145820.9249 178156.0115 236364.7387 39549.97017 175892.9799 70637.24998 139551.8233 53751.62086 78883.74059 87127.57817 104496.0581 0 0 44679.59685 0 519220.693 1002837.35 621732.7514 1673286.322 214.0692_185.8 - - - - - 214.0692 185.8 4 214.0816_32.1 1896951.738 768227.4417 1130535.794 1099390.65 6455331.516 6392757.097 1830190.607 1974788.756 2039331.375 3125604.334 1921333.457 2297979.135 1033673.16 2411709.842 1486309.122 1651119.427 1215035.731 1945865.459 1444352.93 2337207.617 2289206.546 2812665.552 3137379.714 2237698.965 5529035.77 5473838.766 1253466.12 1422551.496 1814580.286 2045928.56 2784436.506 1696326.339 1494255.991 1392505.724 1885012.024 2078521.989 1596137.962 2813674.421 1910651.257 1822590.269 1783251.754 2045346.96 2461008.438 2966228.966 6004699.003 5668526.936 2126694.062 2029329.614 1215121.709 891799.8129 4072475.974 5900281.741 2320113.153 2327485.243 1896309.464 1539131.7 3325425.038 3232572.619 3597299.403 1834826.989 1115692.078 1794156.869 2565681.254 2356260.59 2041917.694 1414325.618 1042334.868 1957334.869 4216984.062 2028610.126 1106112.142 1767368.206 2689477.549 2596510.578 2090472.547 1818384.581 1729215.939 2145813.504 1689985.078 1739751.6 478445.9668 1949904.18 1866653.625 1816487.875 1669327.725 2128536.728 1964841.169 1959879.563 1719658.307 2198793.502 1492252.39 2419742.981 5308343.738 6222410.698 4808393.92 4763882.374 312154.2982 92227.11225 2776683.424 2348864.588 2520204.419 2313379.852 2081117.058 2360216.937 1614578.789 2246805.284 1545289.369 2667048.327 2729861.68 2336876.994 1327137.133 2404694.48 3134050.855 1974459.182 1350817.934 949507.2576 2931895.123 2173467.377 2251344.267 2158656.426 3122778.328 2686937.673 1899402.981 1727689.608 2441306.958 1242704.577 2126259.195 1702046.377 1649342.677 1602652.563 2907491.696 1781469.465 1356445.081 3836390.787 2369410.746 1751890.254 2026546.982 2238159.115 3004316.517 3201170.618 6976951.754 6538612.368 4817244.714 3145850.789 423382.3281 1062014.498 0 1893846.195 1479817.055 1884811.899 1944287.766 2536636.197 2726251.378 1407786.742 2598970.279 2659872.797 1893836.163 1981443.752 1474365.971 1204815.749 4176547.327 3309326.578 3853410.063 2378935.165 2135940.961 2424845.563 1988923.842 1974539.81 3681029.35 3113405.304 1727506.841 4329312.818 1878774.43 2707901.469 3446143.798 3174123.144 3219677.289 2339752.221 1667490.247 2409745.339 4785628.605 3301954.183 3019797.509 4450988.865 2951295.741 4805257.75 4992711.252 203511.1019 0 1974766.051 1369639.798 214.0816_32.1 C11725;C15027 Avizafone;LDZ;22-Dimethyl-34-bis(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate M-2H;M-2H Multiple NA;NA 214.0816 32.1 4;4 214.0818_125 0 29551.9978 94522.84407 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2733048.422 0 0 4727825.748 4880005.794 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4792952.466 0 0 0 419679.2719 1531242.091 1630130.568 734154.2786 1040466.617 0 558183.7868 0 0 0 0 423069.352 0 0 0 0 375377.0519 420917.6603 0 0 636814.6028 0 0 0 0 0 0 0 0 0 534235.7419 485719.4798 0 0 0 0 564660.382 0 0 365319.9556 0 0 0 0 0 1406211.816 1544432.004 405513.7781 446280.4988 1015636.515 676984.9026 0 0 0 0 0 0 0 461741.5386 0 670565.6531 698049.5429 0 6345443.969 0 578156.8336 0 719331.934 0 0 678722.51 663610.8246 0 0 627045.1869 0 2645612.675 0 0 0 0 0 0 0 0 0 456092.1151 0 0 807555.0993 0 0 0 772870.0366 835428.3011 377570.2244 198085.5685 417237.452 469017.3097 447077.5472 412926.7774 0 0 360730.4659 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1767049.296 0 6634462.326 0 0 0 0 0 0 467863.8925 578704.358 494931.5513 0 214.0818_125 C11725;C15027 Avizafone;LDZ;22-Dimethyl-34-bis(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate M-2H;M-2H Multiple NA;NA 214.0818 125 4;4 214.1519_67.9 613977.597 647385.9839 476772.3124 449806.0945 0 0 100766.835 0 166547.3186 57154.88684 0 125333.3838 234975.0806 21258.43533 88357.84541 167393.8261 230007.1032 145044.2964 133065.0565 135409.7014 0 206835.2665 236102.5684 92832.89713 115167.1423 147033.0668 143663.7225 182416.7228 125620.2232 249927.159 0 111896.7652 141006.6366 140525.4291 172830.7834 0 80595.3489 87102.98659 48109.89202 127323.4279 108233.8308 124181.9502 237327.2403 101111.2461 39154.18424 152201.7808 455052.2501 450358.8845 729345.1284 482578.2456 550715.5556 539991.5565 56006.13227 0 49178.20312 0 272018.2516 0 99874.37633 0 0 197827.0216 761596.0603 110781.8798 139248.9655 0 226160.5453 74855.7938 187062.6477 0 125548.5227 166053.6055 127786.1654 174810.1477 0 0 191162.6964 185090.7897 119765.7453 195906.254 0 124383.3948 0 129731.2345 144687.3136 164045.7738 0 106911.0679 214279.2636 110400.7113 82110.43265 323348.7488 309644.4791 204950.586 478475.3267 480388.823 431715.5982 464112.5108 594086.9997 500055.5002 0 0 199255.3507 0 79734.12069 16915.24605 231368.2782 0 0 145417.3031 236944.2497 0 0 0 0 240848.0019 0 58475.17141 186867.8374 196843.4827 130205.9887 0 0 161663.0272 97732.39103 161184.4983 0 260251.4216 159163.9667 187171.7524 0 229032.6178 0 291586.0244 214708.1037 155063.8597 0 0 0 0 210584.1962 254379.5449 470636.1572 421847.2645 531576.6171 457582.7183 450492.12 422337.267 0 0 0 0 259879.0088 0 0 138037.0267 0 79505.27076 172039.5786 0 0 0 124178.8506 144738.1268 0 79203.14836 0 0 0 150262.4447 0 0 36157.46235 77761.35613 0 0 0 102812.1132 0 0 0 0 0 140777.7471 0 56051.06032 335705.6057 413752.0906 416129.7957 418975.187 631511.8992 214.1519_67.9 - - - - - 214.1519 67.9 4 214.1882_204.8 1398076.27 986954.3425 940382.1683 941873.0786 1068464.76 963259.1882 1186402.574 790311.8331 1630104.515 1058561.514 882782.0882 871303.1765 920232.2626 1110844.38 1096830.701 1090226.342 1075860.905 1023059.843 819179.2825 1052109.539 899272.5665 968369.5634 838390.7271 1149892.617 999987.402 1116120.753 949823.8685 1287439.305 1066782.82 1246211.573 1312969.224 1225734.062 928086.4397 854579.5101 1061721.629 937233.471 1127586.491 1040473.852 1076935.941 1124528.258 1096397.7 1316854.813 1355234.226 1326815.587 1311754.099 1213554.708 1089990.958 1094019.27 779490.7664 926402.0092 978206.5039 972792.3875 1045537.876 1153213.089 1172353.903 1142938.369 1211864.484 989908.716 998199.9013 1055643.966 954899.623 1351749.249 2293626.293 1026107.654 1007047.59 1012047.607 1341795.686 1225155.686 996577.5529 978256.6559 986184.3542 988704.3776 1062782.806 1097345.362 1030285.684 1036767.256 1069284.853 1079278.446 1047752.387 1092104.707 1107990.011 1157571.253 1073506.364 1055242.06 981918.9028 995294.9958 990633.1595 1037893.376 1078765.423 1001309.786 958706.8047 1038791.511 1041582.999 1148497.65 1047557.76 1002657.449 838796.3419 676177.5594 768998.3803 788163.3642 778479.4597 912524.9802 1057795.975 970952.5295 1020175.398 841733.5505 895157.5835 1057738.309 1030177.957 1170556.294 1065295.036 1043885.554 1203229.032 1092472.606 1045510.143 1589155.493 1072399.383 1049766.487 1007383.497 1028815.847 1017268.736 1002125.953 985627.0252 1035849.106 962031.7047 1145113.674 1107115.286 1710446.893 1428029.341 1113013.619 1037432.434 1116086.319 1133003.822 1076267.973 1234972.155 1205489.935 1137594.231 1089179.68 1071866.967 1305896.813 1240678.599 1254386.693 1218851.536 1001527.917 829426.3419 923698.4735 916940.4966 931607.9016 948655.7072 1060658.599 978294.4662 1003052.267 1795288.373 1076208.7 1086930.812 1175987.865 834619.0236 1277209.988 1378113.943 1131680.635 1081701.823 1050375.525 1102304.587 1449424.641 1077473.199 1122298.032 1058494.34 1143388.181 1119143.361 995013.0826 1144274.788 1057262.191 931855.3267 1102577.608 1013621.871 890462.096 856470.2897 1285537.835 914023.6528 962161.3516 897232.1597 936520.4994 1077146.143 1277997.056 1387254.809 1037180.583 961162.7637 950546.9453 936636.7465 859491.2938 1154433.438 214.1882_204.8 - - - - - 214.1882 204.8 4 214.8353_28.3 17330700.22 5673910.676 7808561.428 8822214.542 13523308.25 15085833.6 18855841.71 20159724.39 15899643.5 18149826.83 18105021.59 15839386.13 19402493.67 19608698.42 18112155.94 19708360.58 18901106.03 17557767.65 19709313.4 17548819.05 19934574.56 20196808.01 18099977.81 19074321.5 15098415.3 15248543.2 18881807.98 19598461.5 19923226.28 16703559.65 18736554.27 19438571.72 17347516.4 18091552.08 20332918.69 14472210.38 19548578.75 17204757.14 19846407.57 17663741.67 20041406.64 18019952.57 16808327.85 17394957.46 14608053.33 15024312.76 10281134.58 6728645.456 6676490.897 6739265.152 8355731.925 8439060.56 18811926.47 16987464.92 17314460.12 19493363.58 18629527.82 19891644.6 19438135.62 18906000.83 19328406.55 18580452.75 16970044.65 19106764.91 18292858.77 16970380.49 18244525.64 17109174.11 18860616.12 17884991.56 19370485.01 19586723.9 17718843.8 14873849.68 19611396.53 17731114.79 17335268.07 17689999.54 17279346.43 16541623.92 20380903.18 18043122.04 17859634.44 18594860.6 18175125.88 17285877.84 19765917.74 17477701.16 19047299.99 19673016.7 16733526.69 18974600.87 16067669.43 14731504.57 7246057.271 6846058.619 5353206.782 7099735.311 6933782.351 7250177.129 16513200.35 17125012.14 16640447.21 17511732.89 17569156.61 17157605.62 19834638.33 21292859.88 21470202.2 14422153.1 16557647.83 17980927.81 16433781.3 18461050.18 17132751.86 18045080.49 19181938.7 19378697.13 18001588.88 17117707.75 17989549.77 16366919.52 18856942.07 18185684.37 21005160.43 17430051.65 18637198.68 18589052.47 15693357.35 17650718.19 18878082.44 18453612.83 16723635.56 18906531.64 19829825.89 17234164.89 20748324.74 19835679.77 17109765.2 18830378.38 15581153.24 16527374.49 8075404.934 7086962.592 6630389.034 6553713.807 8304864.502 8710123.161 17612201.83 17565424 18280293.58 19195972.22 18910082.98 18202345.63 17875128.53 18418193.05 17040869.25 15212205.82 16524299.86 18696947.1 15419387.24 19996239.66 14405905.42 14569436.59 13592991.65 20080922.59 18204942.93 18489560.05 17103464.12 21020815.62 19141243.3 15545590.77 17723000.69 17604283.91 16928916.94 19659354.19 19919565.3 17460610.92 20582870.04 18857371.31 15470574.35 21431396.74 20278570.89 17706350.81 20434731.38 16753111.27 16315629.28 7520836.049 7988350.548 8980660.8 17253603.08 214.8353_28.3 C20123 Dibromoacetic acid;22-Dibromoacetic acid;DBAA M-H Unique NA 214.8353 28.3 3 214.8652_86.1 519609.3611 1158868.314 482735.9297 531560.8318 418863.7076 0 377303.0601 517226.2808 0 380800.2106 512231.4535 270391.9095 0 430236.8191 443178.3854 485856.9595 454734.4531 464984.9876 471262.2093 398622.1573 468886.6151 356193.6876 414771.8646 492924.3067 315796.6775 486554.9831 422912.7889 448171.8516 490406.93 464783.9967 465584.7843 516580.2063 0 485353.5749 493287.9504 0 0 0 306805.8522 366769.4144 0 303374.262 438987.7484 361050.7023 0 0 446406.2625 492850.8066 1171290.049 1301867.612 316765.9039 425307.1063 398479.8253 378992.5492 474119.4253 365080.3165 508017.5263 506303.6583 504893.2663 309506.3115 485809.9392 459435.3004 554914.0029 426532.6693 308398.5382 420185.0481 453486.1415 466255.7956 458553.6768 239402.8343 362863.0555 521799.7959 401239.2282 422377.9625 469101.9549 520233.0366 522053.2069 433428.6049 444647.6165 366347.3718 464452.7708 493638.592 370597.7507 497789.8698 472773.8434 489582.6435 471436.1485 545878.3042 490454.3226 424268.4295 381359.6623 461418.6963 339988.164 464029.6189 465981.8099 372284.1859 956438.5081 1093825.398 551739.6725 506533.6122 384992.6723 399722.2652 357391.2367 467736.4266 404227.3697 502460.1796 434062.7882 544350.6551 346992.6264 258079.5162 565842.2108 368435.7401 554432.5086 403514.4652 527489.6149 501216.297 484562.75 541161.0195 505053.7096 502776.6672 295667.267 387994.4606 0 444895.2234 464988.1513 498036.8881 451812.4697 548053.2374 590045.9793 535664.1998 535651.282 495743.1601 503608.5237 379940.9806 367650.4417 509880.146 458051.7973 465339.6248 539430.0259 523435.559 315569.9256 0 292628.3398 431809.1594 873251.2788 913146.7558 514312.3857 392144.7512 438024.0281 436989.5943 438816.8423 460143.796 571863.6494 565491.9401 418156.3559 574380.5199 0 487585.2348 576432.2727 556574.4164 569257.1784 523155.4102 593478.7848 575921.8514 617728.0768 588531.6242 503505.4473 449099.0132 436658.6258 0 0 0 0 0 0 0 0 297420.8207 0 0 321218.0827 0 0 206184.5175 0 157735.7676 0 0 416147.3899 552844.666 242545.997 214.8652_86.1 - - - - - 214.8652 86.1 4 214.8734_35.7 13229102.27 1419427.029 1373982.587 1124459.854 7953032.457 8038506.883 2383930.578 4052713.43 10008562.37 2897064.4 4809855.715 1823010.657 6948654.727 3414130.108 4325003.827 5325045.013 4799523.154 2790063.061 7544767.407 1222292.023 7050765.553 6552974.363 3233669.64 3383356.664 9621930.539 9837229.148 5323182.399 7342463.55 2484248.036 2310721.926 3174801.444 3356242.989 7038139.753 5426546.148 4383946.139 9953243.584 1709372.773 2044922.008 2119329.485 3757519.853 3366003.457 5081519.65 5538118.007 4668071.415 7787649.808 7610499.363 613740.9937 1229522.3 979941.9517 1824495.589 2699011.403 2969770.789 3792529.809 3758620.133 6447381.836 2612604.908 2961440.5 3842447.539 3991087.191 3940964.954 1834082.421 3570974.629 8121335.362 10427563.3 4029283.515 2515707.049 2921524.116 3953294.881 12505495.33 4275383.046 3254509.159 4631591.894 3370719.687 3042727.318 7213974.409 12100096.28 4898453.144 2417041.129 2268315.474 6002952.93 2918497.511 1496850.732 5063927.38 5327752.525 4949558.916 5087081.183 4747506.912 5052508.984 2784463.365 3204368.421 1863925.956 7754538.147 10037200.77 10083690.38 3088963.92 2477210.215 2604774.136 2243586.814 2095721.194 2337344.329 2805899.022 2675798.146 3779371.028 7481856.675 6020550.011 3160957.096 3606492.212 3374265.198 4470754.207 9238059.943 9746894.687 2424379.927 5730462.041 4510318.769 3298140.642 3987202.246 3233541.22 5100734.793 3797635.529 3271769.282 2762068.009 2566077.245 3592223.972 2850271.315 7241867.008 15847345.37 2999584.459 11027268.93 9813340.597 9420819.294 3649746.742 3758405.243 6705560.292 1615442.185 8935001.12 2206456.054 3428331.481 2772884.275 3317188.029 3144966.932 6202369.72 6552536.118 2157848.301 2228616.325 2174529.583 1711646.942 1870046.963 1490579.572 2372662.278 2285219.134 4125429.121 1536865.465 5491207.663 1769812.264 3966309.692 5583444.729 2636285.142 2410734.905 3986593.604 7720742.991 3231261.118 8520640.052 2434520.435 5706635.479 4162525.757 8977390.975 2862940.224 2113848.739 1929429.08 4792967.211 9479771.121 5052977.634 3421002.139 8550471.61 4094058.819 3567778.188 7369655.195 5164530.136 4041087.694 5476136.544 4327289.999 5340143.345 4287332.638 12621165.49 4825399.532 7047837.331 7073411.425 1660176.806 1838899.058 1905314.088 14241163.51 214.8734_35.7 - - - - - 214.8734 35.7 4 214.879_18.5 209839.39 0 70558.44278 0 0 0 143170.5283 147965.8207 0 88978.51688 0 0 0 0 90783.92198 0 0 101757.9962 0 118403.112 0 2034565.832 102871.5096 99831.24532 0 0 0 0 1087661.415 177626.7093 156719.4872 97288.2783 0 85496.11262 91176.42054 0 0 0 140662.7148 137527.2125 0 0 0 0 0 0 0 0 0 0 0 0 55895.96876 106480.8205 59791.07476 129901.5902 98176.73861 219352.5533 0 0 147444.1895 437821.0692 309567.3582 1075149.259 1370557.607 1105987.023 615085.2962 785057.8625 267019.9052 524901.8248 410748.8988 119865.1122 249893.6937 277751.2912 112103.4485 0 189376.809 249445.276 142294.3497 200519.0125 710826.6396 464705.2385 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2547934.925 2866373.282 3088190.824 2750945.552 1996801.605 1870026.635 1930308.097 1415999.61 1265912.189 1234099.252 2024305.634 1240593.19 3152455.552 1308658.229 2159671.573 1555137.273 1309608.804 2018665.324 1858859.618 1694151.64 1570667.141 1055227.609 1909531.423 1804584.129 1440590.763 1740950.052 1663488.64 1212074.701 1708982.994 1530917.5 1697173.891 855988.2091 1765552.391 1151745.76 1814645.457 1732318.812 1325720.849 1166698.174 1520545.446 1784888.287 1420506.14 1666615.047 1539476.651 1941026.674 2107279.087 1192795.73 2067419.076 1863606.775 1133390.45 3215739.241 3432681.596 1528447.011 1267033.393 1969940.519 1614458.482 1522407.957 1274365.093 1459818.313 1574618.237 1557703.929 1745534.416 2545000.991 3032608.843 3163943.997 1971792.032 2114654.35 1469844.601 1331973.691 2015575.428 1841721.694 1167142.885 1235892.458 1344388.216 2025785.771 2193311.774 1862128.158 1158734.69 1823447.496 1493879.334 2127950.142 855010.1112 2017184.38 1494124.333 1827132.443 1697805.838 1749097.269 1813516.689 1616059.714 1182343.619 1633203.176 1629503.806 1842327.488 1949732.329 2050983.336 1979268.782 678153.4068 1600962.797 1953874.397 1948451.31 1504651.187 1457725.72 2210071.87 1838237.546 1727353.459 1713748.151 1688324.66 1516672.24 2269114.785 1381001.51 1531169.297 1279594.716 2468179.483 1437601.092 1531324.979 1569764.522 1669026.846 1917226.013 1706229.799 1997985.473 1164377.322 964231.3141 1683505.349 1753763.881 1445800.657 1467824.938 1773807.441 1695052.7 2143505.764 1643176.236 1970119.053 1133931.246 3856053.598 1627479.697 2308246.027 1908043.549 1828305.708 1464192.607 2356898.928 1933177.05 1646619.408 1691995.71 1283364.176 918585.189 1000640.93 1611012.68 2697235.522 2573727.347 1508028.826 1378430.239 2260302.408 1586276.257 1414845.939 1563321.962 1783115.534 1837131.405 1856299.968 1834055.797 1495204.211 1598241.868 2536073.813 2404522.846 2181685.727 1897948.18 1753478.628 1413265.756 1540866.634 1223553.517 1236739.642 1517329.721 882827.3059 2768224.725 606173.3126 1350084.971 1778968.291 1673945.087 1314645.462 816380.7604 3020759.37 1465157.888 1340779.654 2878833.109 1621797.944 1431754.781 1705496.049 1461079.925 1603067.175 1198813.04 1614928.497 1816835.931 1572378.902 214.8829_45.7 - - - - - 214.8829 45.7 4 214.9123_174.2 1284571.747 531784.6197 531632.6208 533812.5309 1091239.333 1132554.276 1467037.883 1754327.748 1797174.274 1957393.632 2052136.537 1135917.407 1841959.226 1762885.055 1880278.557 1688415.213 1610246.481 1845138.346 920698.6762 1417430.813 1595432.772 1597086.358 1882003.731 1844700.246 1774837.758 1742366.475 1688414.205 2104477.569 2223704.635 975584.6175 1673492.609 1431254.387 2254615.599 1618107.063 2009671.646 949944.7108 1765015.307 1910302.23 1349495.156 1509178.61 1912092.943 1666789.033 1345932.888 2458631.286 2365852.014 2514393.426 677932.1132 805628.261 841572.0744 406019.3454 436124.2429 244751.4917 597024.1138 558680.2282 867564.8189 1165110.915 1585718.567 1333977.489 1820101.978 1667578.682 1763469.453 1708997.879 1708990.657 1212618.982 2557332.694 2448153.373 2144718.829 1426974.231 2264801.131 1419742.05 1558154.16 1940812.271 2027895.648 2072135.204 1886456.256 1820861.778 1987810.073 1921855.557 2113360.839 1529180.295 2151745.171 2034620.814 2149398.242 1974525.134 2019124.728 1945158.73 1986307.085 2054474.916 1998949.589 2002372.299 2040895.301 1646346.361 1084049.601 1474402.851 757568.2799 583093.8502 419426.3438 214217.9004 258208.8332 369557.1141 625515.3834 634436.4252 1206491.436 1295997.04 1382954.419 1553595.113 1699896.18 1491470.722 1677529.307 2050334.204 2109778.021 2075380.266 1961796.268 2089288.624 2209503.898 2199937.745 1880038.24 1974438.654 1927014.979 1766587.976 1860554.274 2153018.864 2074086.924 2185909.511 1865522.535 1984007.58 1729346.809 1901241.002 1874303.606 2148351.333 2096821.047 2163726.263 1919555.659 1993069.978 2080920.188 2198377.628 2086113.995 1878050.589 2162242.367 1995520.155 2024471.879 2165409.72 556732.3454 568320.6226 0 560379.8314 452707.8062 492817.0116 430321.2614 969915.1113 1031374.415 696621.3214 1520690.15 1596391.156 1586390.918 1815782.845 1248693.952 991264.4702 1666221.186 1727243.027 1801300.219 1427042.821 1690515.403 1656065.593 1688285.182 1593994.975 1857352.889 1827408.648 1865022.048 2444493.302 2842265.178 2636833.576 1952982.117 1730552.602 1861119.901 2280503.761 2093328.702 1873560.953 2487143.194 2297167.289 1996872.883 2297223.02 2309992.785 2529495.69 2358848.284 2038009.41 1943190.007 883880.2233 782535.1304 799073.1404 609325.3376 214.9123_174.2 C01244 35-Diiodo-4-hydroxyphenylpyruvate;3-(35-Diiodo-4-hydroxyphenyl)pyruvate M-2H Unique InChIKey=TZPLBTUUWSVGCY-UHFFFAOYSA-N 214.9123 174.2 4 214.933_54.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 425628.0962 0 0 0 0 0 0 0 0 464455.5782 0 547499.6119 0 0 0 0 127897.1931 0 0 0 219383.0339 246234.6571 0 477495.3591 0 455547.4842 389161.8803 639951.754 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 582167.8635 489120.9058 321443.6606 0 0 0 418217.4032 137119.6445 0 636286.1975 0 0 0 0 0 469041.6695 0 304335.8955 356517.4563 0 0 0 0 0 327281.4606 0 0 0 471808.8298 206345.4467 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 441163.3622 0 711234.2027 0 0 0 0 0 529732.2293 0 0 0 0 0 0 0 0 0 0 0 0 0 387868.3094 0 0 0 0 0 0 0 0 0 505307.5379 379011.1475 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 658414.717 678198.9572 675814.9103 460569.815 0 0 0 0 0 0 0 0 175619.7162 0 440114.7022 419354.6474 168318.3538 0 0 0 0 517247.2941 323530.8575 343328.3453 476263.8325 523738.3106 0 0 0 0 0 214.933_54.8 - - - - - 214.933 54.8 4 214.9384_126.9 523060.1282 2622381.918 2345112.185 1654857.41 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140514.6145 0 0 0 0 0 0 0 0 0 0 0 163238.8305 0 0 0 0 0 0 0 0 0 0 0 1319831.93 1624719.788 1225804.761 2156051.924 1961992.098 2588710.227 972974.8912 662660.2553 510675.8816 527637.3219 545620.0835 313884.1914 304009.4434 0 0 0 514946.8616 432176.1567 378379.1056 498408.1732 556731.6992 0 256453.8003 285478.1579 0 0 299076.4594 95699.4089 0 0 0 324749.9701 0 109131.9899 0 0 0 0 0 0 0 217450.6529 0 0 392970.4133 0 233667.3386 0 1626398.608 2263449.796 1679446.734 1670909.189 1868692.396 1795091.64 544112.2093 587413.8086 0 0 179826.7025 382936.1256 0 287010.2706 263463.3162 0 231539.9004 126529.1927 0 0 0 0 308941.5406 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 119341.3313 0 166020.9138 1710358.244 1948093.929 2065113.199 2408392.452 2419145.664 2354150.336 630553.0803 498675.7718 0 390625.4344 0 0 0 0 183243.7609 0 0 168893.6136 165575.1091 0 253922.5837 215272.5728 0 0 0 0 0 0 0 0 98581.05417 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1355340.388 1748900.51 2060009.383 494326.8112 214.9384_126.9 - - - - - 214.9384 126.9 4 214.9693_24.9 10933446.17 22035978.37 5671303.119 5901704.193 9419275.036 8345152.481 2548065.437 14651510.26 5978758.4 8831610.969 17531140.19 15290665.54 7443682.486 9246810.673 14883483.06 24931269.99 29418083.89 15797340.19 17638257.19 12491012.45 21877260.2 10718265.75 7398518.362 8081745.438 9254999.483 9371514.526 4444228.517 17505253.67 12340721.43 4918774.442 5347480.488 6604819.977 14469094.44 13864229.28 7566182.96 4665445.424 13340876.74 9665533.849 4168426.488 4741838.979 6352930.374 9529949.644 21794880.6 12560561.45 8831667.156 8726031.559 5995062.011 6066041.672 24512639.55 31112456.46 8036200.483 8081695.135 6362132.466 6007482.298 10451542.79 25730376.43 16321313.93 9677144.805 6808775.311 16472487.98 12653326.12 6933759.796 13260937.27 9590401.213 9911902.343 6591406.627 8796243.004 14545349.33 9146954.16 7315202.069 5183108.623 8792981.01 6298064.05 6045803.874 5319526.378 17742971.78 12876310.59 7586181.342 7957651.958 5250321.111 6650456.113 8048293.186 14245126.93 8029820.794 14354333.65 10427960.96 8302167.55 5312322.27 7853272.289 13139769.74 11796654.21 25005575.03 10453682.97 11416954.39 8039427.824 7226683.956 29712044.23 16966579.76 7694703.576 7525042.848 6083002.836 5871596.707 12907401.15 8158923.752 11071179.63 5818489.331 6230157.505 6102278.493 8424050.791 9513576.327 20700995.98 18087346.08 8002879.264 19839943.56 6866818.287 12831890.93 14358434.74 10320073.13 8142892.424 10385338.68 5804777.525 5764165.263 9719166.312 11664363.08 37239745.3 22135757.41 5789608.475 10741588.15 14989046.47 30105498.89 10392393.09 13215248.37 12149601.76 5721698.476 10312054.33 8770882.095 10749452.96 8471744.765 10584496.53 6718672.19 8346546.242 8415185.273 7348080.333 7042323.011 17235468.55 17755234.17 7061530.397 7154494.823 4771985.433 4358885.485 13663529.26 3521606.177 4380471.677 4731722.394 9036279.303 7551125.789 4430440.879 14452396.22 26189456.68 10386639.2 8785869.247 15693608.67 10687200.62 14069780.5 11492608.14 11160904.68 18874384.1 4598673.162 4484602.842 11730527.6 33272492.91 9244929.236 8843445.905 22649833.81 18167833.42 8390101.529 19103602.37 11556102.27 6812849.7 18504353.82 8998785.67 11204902.73 10701107.06 9994014.169 7285826.866 8411752.857 7534991.798 6486018.643 6395541.243 17398101.06 13136282.77 214.9693_24.9 - - - - - 214.9693 24.9 4 214.9742_22.6 11574632.51 5093823.78 12097406.18 11335977.86 10517758.33 9819146.583 8209190.904 10365961.49 9326822.718 15075083.41 15075971.78 14934696.41 9067538.326 12865170.08 7112820.235 10281650.05 6211524.084 5489302.286 9858633.818 13383487.15 18205853.79 9075568.154 9661775.811 10205941.61 10833811.68 10210662.92 6747140.129 21205113.61 11303547.85 9531107.14 9990425.325 10680083.13 6916333.425 6849510.681 9537924.895 14391456.48 17577955.22 10840370.47 9733192.883 8963633.747 9521179.09 9081301.316 12651693.5 11453329.73 9638796.166 10025654.68 13413091.83 11065708.57 5419438.237 5200501.694 11532177.11 11420960.94 9000700.721 8933625.038 14012053.97 11437880.17 13738840.6 11029944.42 8040465.669 24674829.34 11163781.34 10773247.72 11702469.58 12254276.91 11485528.39 9604890.68 11385507.91 14209090.84 12907853.18 12886568.4 6092119.496 8070670.718 7845595.806 6307703.984 10016271.96 13045790.87 5485011.832 10540992.79 9049698.727 7336761.454 10872378.85 9393492.483 12301051.32 11615305.57 7418804.466 13601619.49 11599416.93 8330085.57 10851307.88 12863532.14 7008111.688 9854643.199 10153460.24 9931729.352 9200242.799 8987866.275 4653770.869 4988371.901 11800044.19 10973823.82 8114688.85 7148142.988 12027155.78 7238159.189 8458962.707 7977303.033 11295290.4 8839644.979 12297839.66 9692685.536 1798145.594 17938946.82 9849295.082 15140361.84 8969844.01 9272793.759 8991623.169 13079904.76 12992246.67 10762214.9 8199861.697 8101494.515 13758263.34 7661158.591 9099579.297 11305932.89 9981476.934 7734391.897 12752641.19 11677474.92 13837528.55 8914001.299 10442129.16 9318136.866 19402436.94 10930711.7 15471774.39 11008316.02 17384101.11 9535456.112 9628216.104 9676831.921 10230922.39 11550498.11 5123659.587 4028361.467 10639534.41 11628821.99 8388378.073 6359866.703 8388445.184 6835151.445 7459740.691 8124000.077 12320897.8 10408892.67 7503765.257 8575051.818 9994175.803 13396326.53 11343327.76 17415363.15 12439468.49 8490889.673 12442603.6 9387332.011 8014909.628 5613387.105 7476244.977 9172143.804 9434979.803 15930234.9 8198548.541 14900851.49 15486794.04 12942465.48 10429431.44 12316522.7 11525312.31 14704579.28 16823157.02 13012502.67 7874519.21 15089480.43 12718621.1 9822421.818 9240116.929 10800319.22 11189124.14 4128993.952 12760426.71 214.9742_22.6 C12836;C14514 2-Chloro-3-oxoadipate;Chinomethionat;Quinomethionate;6-Methyl-23-quinoxalinedithiol cyclic SS-dithiocarbonate M+Na-2H;M-H2O-H Multiple NA;NA 214.9742 22.6 4;4 214.9872_28.6 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 2774284.339 1733014.852 0 1249202.92 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2045822.452 0 0 1415394.447 0 0 2830718.45 2470724.188 0 0 0 2334161.281 0 0 2129501.862 1930459.416 1978100.562 0 1903974.515 1822567.977 958538.0754 0 0 866666.7505 1161475.415 0 1983729.866 1986842.794 0 0 0 0 0 0 0 0 0 0 0 572392.8893 0 4023111.204 1868373.168 2835850.506 2722130.582 1537372.474 1309933.793 1447485.002 1411886.545 602236.3915 2285066.287 0 0 1671968.094 2166249.483 1013055.345 1862906.819 0 0 0 1776630.346 0 0 4297777.797 0 0 0 1506842.385 0 0 1712377.992 2317726.827 1030541.958 1878050.235 1329412.474 1922429.096 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 1690806.853 0 0 0 1466078.182 0 0 0 4374351.689 2187106.261 0 0 0 0 0 0 214.9872_28.6 C07937;C20608 Riluzole;(S)-2-Chloropropanoate;(S)-2-Chloropropanoic acid M-H2O-H;2M-H Multiple InChIKey=FTALBRSUTCGOEG-UHFFFAOYSA-N;NA 214.9872 28.6 4;4 215.0009_36.6 8029146.744 8314296.934 4884894.929 4645948.967 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 4158468.87 4529101.004 9674623.483 6755758.761 6136098.913 6591496.906 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 4320011.252 5934438.219 6711698.182 8615551.908 5107599.72 4604030.731 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 4103958.462 4580682.971 7682592.122 8247707.489 4683555.605 5423774.504 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 4091566.646 4453016.974 8293391.546 9249841.739 215.0009_36.6 C06873 Carmustine;Bischloroethyl nitrosourea;BCNU M_[+2] Unique InChIKey=DLGOEMSEDOSKAD-UHFFFAOYSA-N 215.0009 36.6 2 215.0216_288 374698.7094 635564.9272 1774126.756 520022.2088 876824.3074 864915.5905 484537.7477 535211.216 635581.9054 308115.409 703748.9234 719837.7758 595331.5606 860211.6273 943773.3885 859760.2066 946828.9671 707583.003 915924.1288 1142493.362 687708.5089 770852.8058 875950.9283 708956.74 820935.0328 738074.8713 732104.0339 645178.0902 531870.5033 962394.9905 860801.3704 811637.4649 537969.6759 898151.9367 858893.3191 672950.9479 844693.5424 670449.658 940148.041 549246.2042 1127788.233 739861.5783 713284.6857 1046660.848 881119.7948 1093548.675 2048150.089 1065751.348 674345.658 1116543.467 1584116.938 561008.1636 465189.2535 567697.9308 697441.5081 651044.7682 600588.8954 732894.7961 900620.1644 538397.6346 647214.3424 519928.2784 695050.9661 391575.361 818615.0978 608639.5202 790584.5783 1016030.201 869164.7305 882828.5582 1016065.361 518016.9164 719641.8376 780402.5906 866236.4087 526201.8187 861667.9587 689187.9601 688165.9775 644675.4589 619520.3538 832855.5488 877324.8535 756421.1582 886545.8024 687027.1298 618788.6919 768521.54 911819.4468 1042731.004 841835.4009 448434.6985 719418.4882 943822.7063 1737373.148 2416923.97 1543746.614 941922.4124 988664.934 828863.9629 693040.0482 714859.3678 710833.4435 867685.223 916130.8678 1273682.982 945045.5167 1256936.723 886849.1718 566612.601 601468.0435 976360.1595 598341.2779 745733.7372 1176707.177 659650.9635 1278154.061 1371906.686 501766.6924 1036207.454 501941.5203 564691.3244 1211088.784 779300.3957 557623.1499 443704.2907 1086068.503 1023582.619 1158169.618 865352.9634 1293308.256 255178.1439 1264321.602 1385636.934 667026.0785 653470.0485 1008831.474 1106588.055 838852.0385 676081.1282 567263.4003 1108209.714 484385.8055 727210.8242 643247.9537 1202531.736 141195.7585 713573.4706 554913.7187 1096818.449 583313.7753 604380.14 901279.7173 1008786.638 1047279.609 333419.775 555835.7985 968029.0289 675836.4091 599881.4574 821237.2997 1140360.824 673056.4159 1104215.578 1484738.105 682423.455 1068565.195 774499.5047 707088.3166 661864.8658 754030.1761 580685.6375 542239.8237 592303.0003 773061.5094 753553.8384 842782.809 566148.4957 1304834.59 649774.8142 968187.0596 873632.482 810773.0277 706652.9603 756071.1021 779852.6198 485145.2625 1135329.384 1185280.283 1844821.058 1513184.757 215.0216_288 C04052;C04186;C18345 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;M-H;M-H Multiple NA;NA;NA 215.0216 288 3;3;3 215.0218_178.6 2572642.717 1596893.83 992815.9672 2329881.246 3501344.372 1463451.898 1562040.221 1379160.72 1956907.617 1530431.985 1399586.668 961901.0527 1650003.334 525097.2104 2023311.845 1655353.184 1852242.697 2367513.556 1736283.436 2208154.486 1197710.838 1534543.214 1078139.17 2054433.674 2550915.436 1810283.649 2119026.606 2218184.421 849310.3575 2112196.522 2368958.136 931745.0363 856110.5182 1837724.949 1648983.405 1070149.73 1535684.744 1777991.64 839653.5054 1573820.651 1337574.118 2651496.186 2434730.161 2226273.817 874955.0043 3324130.823 1672791.926 1157013.012 1748230.353 1772791.654 2320761.78 3031323.458 1624915.368 1884496.366 2153357.501 1176885.09 584184.2618 486164.4805 337165.9992 2268455.793 2787651.159 1812004.366 1410052.324 641763.4033 2140277.348 3194578.653 1494587.392 628853.8485 1151770.492 1220671.693 1521211.498 2239732.774 2805426.683 1434551.645 1434599.262 1701715.802 2958076.329 1364551.495 2254145.088 1045418.047 1275307.932 1401289.979 1373329.963 436867.011 1398739.638 1077959.829 2375219.547 1722133.528 1069993.481 2106787.344 3320646.936 2563298.761 2670591.931 2484890.585 1295044.017 2892626.825 2672709.966 4055776.971 3797477.522 3785135.257 3141769.747 3317465.555 1885766.276 1300667.2 1405427.807 1298837.174 937897.2071 1182455.699 667402.1152 2279770.488 607263.1431 1968942.813 834992.6538 577953.8062 1992819.91 2685166.381 1581682.05 1402810.881 2151612.558 1714537.809 3037783.894 648453.7682 1168516.644 1588917.709 1367404.446 1763361.592 569004.3771 1611839.596 842640.7053 1546922.833 1665801.941 1548293.039 1894504.304 1731323.121 1901752.109 1362298.997 760904.6491 1359193.621 2195452.499 1175662.942 2070101.206 1466147.483 2974957.432 2678599.63 2789571.278 3066703.198 3321675.769 2732421.631 2862566.093 3704818.274 3530403.551 1786969.585 1394265.818 1380989.292 1060984.834 1291632.838 3336841.738 3960927.2 1017536.193 1319248.283 525222.9159 1266176.572 3115446.725 1142480.421 613202.7608 1203131.367 2324708.357 1932135.708 1918775.908 2356631.038 1447983.938 1424077.164 1426204.791 1056543.894 1468691.125 501446.6135 2350405.136 1649607.692 2046953.859 1129176.481 1182953.953 2601693.217 680014.1785 1876559.568 1600585.765 2048414.259 1435209.642 1663599.16 1914446.431 1641242.267 2272227.84 215.0218_178.6 C04052;C04186;C18345 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;M-H;M-H Multiple NA;NA;NA 215.0218 178.6 3;3;3 215.0318_23.5 1230608132 758843075.4 1602414081 1560233534 1259899484 1238539587 955787670.4 1092044863 1069973677 1781415264 1769310239 1631475426 1103270318 1536307282 831645857 1263263206 757477618.1 666846198.1 1172444102 1479585335 2065788504 1178423831 1118348995 1208502988 1154822077 1161557593 796253982.4 2157495564 1444113337 1118129774 1215247968 1250565468 801371055.2 809102055.4 1103889228 1646065368 2019781800 1231615464 1088906566 1012723097 1204085481 1080421087 1437594689 1356694101 1023493834 1046065144 1478105604 1255790391 852115572.2 753999795.6 1700145058 1427364478 872750018.5 980339073 1306909925 1274634665 1372510051 1066184235 869718682.5 2610482536 1045115489 1132052446 1252389724 1192193786 1238838533 952491799.4 1254448014 1559851544 1541207451 1500284835 836629834.6 952524765.9 899227476.9 752980291.1 1291427654 1565579052 655638830.8 1271130273 1095048482 904959078.8 1221524624 1197425864 1579213433 1432639682 905887341.2 1658509576 1281284852 983349916.8 1333437733 1639942842 980926364.7 1241323059 1251837982 1252228081 1483328324 1504736065 686773975.3 812716671 1574286812 1536503097 872416411.7 908384570.1 1394662922 740281952.8 934165022.5 916035129.6 1339018504 1004170591 1491430607 1112568517 258131667.2 1592069742 1135547919 1597656662 1004763466 1059753210 1020295310 1557157182 1366494230 1307623560 906230441.5 838826766.1 1606992348 830468076 1086048030 1326822483 1230703951 851602227.1 1534143075 1380688466 1555631867 1068967517 1245679512 1175941381 2173102587 1299913424 1783181618 1361277253 1936483008 1091091739 1144335899 1165926188 1525915161 1466561664 813578778.2 773533264.8 1546262995 1611625048 866195284.2 771648646.7 1034648336 848060270.9 954561168.9 956124872.4 1406160158 1077940208 942157832.2 951761292.9 1134395231 1533208484 1318730884 1876239471 1394332764 1111364144 1520317392 1135525826 968275763.8 752510779.4 739937826.7 1071545905 1146499551 1488501889 860355074.7 1584656316 1752235930 1523441622 1306484436 1104255741 983021410.8 1626938177 1799757390 1478229970 981505422.4 1692390852 1419782777 1142207774 1091769636 1576307542 1556117012 702401706.4 1710097146 215.0318_23.5 C00795 D-Tagatose;lyxo-Hexulose M+Cl Unique InChIKey=BJHIKXHVCXFQLS-PQLUHFTBSA-N 215.0318 23.5 1 215.0542_19.4 0 3945194.705 0 0 0 1263820.718 0 25163035.36 1997876.041 0 12670660.47 6140444.047 46811523.25 5369403.731 16368560.75 30579049.91 51947351.38 17532527.82 18456048.46 4011743.567 10865860.94 5120152.09 0 0 1105406.886 1040027.622 0 19504140.13 7188239.642 1993400.025 3874824.784 0 21767532.51 7275799.488 0 2641476.812 4561187.246 2830764.728 0 0 0 8651329.205 9176531.467 4769757.709 1701516.111 0 0 0 5325386.164 8603009.872 0 0 0 0 0 23845437.64 13635462.46 0 5420801.919 16620617.97 0 0 0 1968359.637 120787.1833 0 11767727.47 0 0 0 0 6710427.863 0 0 0 21625605.22 16794184.49 15527343.24 23132298.97 0 12211339.78 0 34880518.45 0 14318762.77 37666776.59 15641544.69 0 0 9187989.819 16435882.75 20547974.94 0 0 0 0 10106734.21 4292786.945 1659989.96 1709019.32 1643548.966 1714169.031 6104264.513 4018063.569 10183250.35 1683565.627 4034287.759 1748811.393 1677762.684 1632795.97 17724489.62 9088743.01 5603473.412 15846613.45 5433450.714 6067744.237 9725931.462 5614554.321 3699209.224 6265948.95 1673009.469 1709503.914 2255234.205 9608946.513 62073524.24 18039317.19 1710754.991 3008383.597 8819440.407 59351274.81 6114008.051 12547242.86 9260513.449 6057192.817 4841302.635 2863375.796 3576733.114 4521647.401 5765022.262 0 2264927.659 1688541.06 1648735.789 1583229.677 4133022.384 3154643.59 0 0 0 0 20494016.57 0 0 0 6537193.987 3434976.961 8353157.212 9887255.268 18477006.85 6882936.168 11938454.76 8882509.182 29971760.86 11497586.23 4432039.524 5028700.137 13425782 0 0 16541486.93 65673476.67 2904167.281 3358540.074 8035491.089 28722814.31 10789815.93 10652553.6 3627095.827 10934160.9 9181312.643 3277613.636 7715789.465 4977867.458 0 7934418.916 0 0 0 0 2105552.833 3030636.55 215.0542_19.4 C20582 cis-(Homo)3-aconitate M-H Unique NA 215.0542 19.4 3 215.0662_30.9 0 45004807.27 56507600.95 59026926.79 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3672829.441 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 49469790.04 48787283.1 52253379.9 44049509.52 49904808.88 49261987.75 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 40298597.02 43645341.71 42879012.47 43043099.48 51527158.22 53481719.19 0 0 0 0 0 0 0 0 0 230021.4533 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 47371757.15 53338685.99 40910226.35 43461639.05 47432732.85 53411962.48 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 44110075.83 52504050.69 46450641.91 0 215.0662_30.9 C17359;C19303 8-Hydroxyalanylclavam;44-Thiodianiline;44-Thiobisbenzenamine M-H;M-H Multiple NA;NA 215.0662 30.9 2;2 215.0892_25.1 12192721.97 6261358.486 13713661.57 14389756.56 11042022.44 10295909.63 9209972.343 9876777.476 9902155.569 16407054.34 15830939.81 14319983.42 9847690.088 12701080.38 6583956.972 11671877.98 6870735.383 6164895.295 11617598.67 15723639.96 17239420 11508564.78 11325513.09 11751770.22 13348650.21 12336796.15 7728961.85 18873909.15 11979777.85 8489307.578 10849815.47 11109823.24 7652173.051 8025291.022 9143861.428 16538079.63 17353608.12 11049075.33 10232129.56 9646228.368 10870064.06 9930660.512 12589687.99 12411595.59 10332426.51 10521557.69 12211720.04 13513787.61 6472431.871 5706246.354 13024569.78 12961458.73 9598478.168 8584877.271 11745041.81 11029022.71 12353743.89 11302198.44 8879809.374 22665687.93 10259112.9 11364955.48 12934032.56 10962260.74 11497238.59 7410845.06 12528977.73 16387228.74 13871520.74 14223487.68 8777311.724 7416490.061 9494776.075 6866300.867 10336575.25 15259371.77 5938401.022 12391661.64 10471810.87 8442010.983 11018168.33 11875692.07 13782183.16 13809438.53 8642961.339 14288369.19 13104331.02 9561144.839 11329288.21 15370735.74 9264251.865 10956063.32 12162635.89 11787131.31 10621528.2 10293525.72 5665811.314 6643400.063 13801049.62 12670155.44 7393962.796 7711073.711 13016842.85 7643502.456 9740850.098 9340339.634 11646838.84 10035903.27 12512049.39 10409166.25 1832125.296 15675734.17 10226069.7 14283266.9 10795984.8 10105805.98 8628963.781 14064905.58 12618296.41 10796864.73 9673609.91 9352875.086 14282397.8 8301122.376 10309231.17 11709355.99 10932893.81 8698537.52 14137787.54 12550679.36 13628963.59 10058616.85 11684092.46 11157331.8 19102227.17 10715442.84 15741445.93 12583995.13 19242017.91 9036176.694 11605608.93 10121068.63 12706609.18 13617982.09 6869622.389 6217279.674 13622527.18 14879784.52 7344284.77 7943399.72 9167998.929 8297293.645 9365004.653 9515418.344 12833034.39 11245122.51 8910156.064 8879240.04 11686174.98 13351407 12019929.37 18028795.56 12109307.97 9584804.482 14070769.79 10737501.88 9264982.877 8247271.987 8045296.556 8930426.322 10392825.05 14549613.13 9765822.245 16143247.13 15343766.65 12487970.59 10176978.85 11831206.36 13028341.27 13773591.89 16337000.37 12805126.86 9421161.757 14599717.98 12845658.46 10032183.28 9990891.48 12505154.37 12054967.25 5669335.037 15881553.87 215.0892_25.1 C02008 Aspulvinone H M-2H Unique InChIKey=VBTAKMZSMFMLGT-UHFFFAOYSA-N 215.0892 25.1 4 215.1277_226 80479.00529 1304530.213 658244.3248 521099.4792 965581.5007 0 415892.6565 870693.1162 689217.958 315194.0011 405225.7203 429392.3398 467100.1551 817870.9148 276091.6027 672243.3398 533755.026 382811.489 607573.9771 614106.3583 346223.7722 504471.4386 406227.7814 615630.0586 474190.665 508803.5103 551448.5046 352945.8404 631657.1284 474299.9862 571165.3106 565284.4242 690993.6878 579009.5454 483277.3199 461648.5758 662112.3726 813850.2606 338440.4026 358300.8034 342619.1293 561802.1028 594659.3096 427970.8695 513394.1117 351276.1816 0 202576.0916 62136.83875 258969.952 496731.5383 663961.3366 547056.1724 712179.0408 684639.951 627251.4538 564497.6388 452331.2165 386311.9337 402143.0324 404996.5757 358593.2706 857413.0314 622564.5243 497406.0648 469584.4205 284814.3583 605703.2923 366850.7495 430634.376 680345.6372 568545.7634 561387.2864 265377.6321 602385.0467 531567.486 422187.991 688584.7726 343376.5188 398647.7879 0 704003.3031 238064.94 597319.3396 336633.8281 352432.7452 614897.8997 430438.39 483602.0856 457306.815 666337.6266 510729.5726 386074.4334 420277.6907 1363020.215 513971.5479 730119.0003 706233.3358 781187.7033 445277.0419 290540.1522 694135.6858 333775.7824 474674.9796 572731.205 388141.6484 398444.0438 607954.2039 610842.3862 586627.8819 495670.7141 527622.8173 340114.5573 583974.2658 374311.1575 732864.8324 219705.6112 794516.9974 506173.0394 575851.896 768638.5819 536337.0896 553832.1633 372904.1031 317879.1197 453017.3843 462052.6419 604808.1359 286533.3222 241533.6443 669103.629 469044.3614 557867.1139 577575.1347 467632.8489 328043.656 447711.6952 1106416.685 484423.3666 419174.691 510455.5877 544979.346 813771.3178 1278081.266 424287.1372 641627.5357 0 0 463161.8776 624114.3751 866390.4385 544216.3901 825865.7925 577983.7829 688946.179 642212.827 548592.7226 534099.5848 377961.5349 521481.7886 679749.7768 756592.6015 460252.0863 347405.514 245064.8704 315473.3057 512874.0912 612912.1205 1269696.101 507437.2068 439381.5824 384723.0047 515118.8791 306300.7971 0 681617.8901 630916.6045 363360.7758 784988.1645 539918.1634 592808.2176 602649.5445 525194.3225 279156.1311 427448.2658 419007.4215 652420.7892 0 350032.5986 646283.5632 0 215.1277_226 C02253 Benzoylagmatine M-H2O-H Unique NA 215.1277 226 4 215.1642_181.7 608348.6087 818210.4589 659055.591 670122.1217 443032.6949 0 471599.4148 472755.4468 315352.7582 487510.4781 432624.2923 460684.6214 633996.0586 706721.142 562161.3384 685357.0541 115376.9744 389628.3903 618866.8279 333979.9179 505236.2157 430985.273 437387.8127 638678.0524 508386.9493 410919.953 372351.9492 542597.0084 551328.8431 308410.9084 456255.9517 233333.8979 0 593257.698 731706.0918 258898.5353 392021.2093 486609.056 341229.357 523219.9067 562814.5801 686631.1325 259026.3546 472031.7373 425482.6123 524827.807 440346.1743 409371.2045 937573.6522 484262.4302 424639.4445 529313.5746 503127.1347 677333.7024 373616.4079 727531.8349 425163.8664 300222.4362 403040.4026 354487.6823 284039.5752 775618.0577 1403370.372 538101.7775 601089.5446 412354.0617 533588.0779 260668.153 356164.6426 379847.9251 402574.9394 618818.519 511601.15 364673.5677 525175.8657 466518.4575 409033.2407 521653.8612 531028.5477 252252.8378 216465.0566 410112.8567 715799.3189 385726.2076 595031.5417 309702.3691 339943.7689 307915.7664 501331.2227 370644.167 321696.8374 266621.4268 517247.7353 389167.7905 578161.6054 363307.9505 427995.6925 467112.4398 540509.8551 686695.6601 476673.5889 782922.1007 862170.9764 307096.7519 236426.4391 273625.1403 405885.9137 380530.4497 634384.975 211404.1807 179210.9678 448736.8923 473656.9677 546348.3574 439010.251 1065336.047 484706.4351 321213.932 925220.8775 909171.1049 198479.8765 303353.3723 467463.0461 194797.9548 444852.4556 530719.1644 413008.7384 234786.3272 89426.87206 363147.1143 244162.7323 219940.1673 143706.4319 434701.9028 1061889.22 412589.6398 419133.057 487431.6865 374041.456 401136.2532 439240.5331 582524.8579 812300.0966 615194.5547 594372.908 462726.1668 367061.7618 512484.0625 769838.2661 750925.6725 779238.9684 774720.7646 1107881.514 628903.7585 396493.2838 329820.713 349353.2411 307714.9977 159473.69 433563.906 525466.8898 232954.4524 532756.5839 459158.2969 493458.6959 412742.4085 296586.9053 449127.5232 521640.8458 275961.4933 721667.1112 320830.8717 289148.0088 337689.1604 447841.4048 382996.9595 529321.4438 439238.0326 239475.96 361947.6986 436032.2398 464283.9224 323191.8178 605498.6201 336322.8971 461590.2011 246806.5184 649866.2223 532128.4132 422547.953 898209.0437 215.1642_181.7 C08317 12-Hydroxydodecanoic acid;omega-Hydroxydodecanoic acid M-H Unique InChIKey=ZDHCZVWCTKTBRY-UHFFFAOYSA-N 215.1642 181.7 3 215.8852_32.3 3677912.589 1266902.575 1761855.179 111093.9276 1691621.646 2330444.724 3773664.593 5308678.717 2536368.024 4411052.696 5732664.832 5367762.57 3624220.668 5982198.474 4713825.848 7022384.928 6569750.606 6218969.642 8494794.261 6148386.95 9139485.216 4080293.431 7427786.965 5120151.218 6335641.823 6426359.648 5779373.578 8918376.087 4348890.799 7002493.851 4563033.411 5575088.058 6273025.927 4924798.664 2480617.903 8961862.154 7508067.573 4468661.119 6457356.116 2939435.02 5187257.395 5218854.348 4367668.957 4910151.446 3513085.053 3441597.8 1371566.39 0 2561255.734 2061850.672 0 0 5151339.962 4818482.201 3060032.609 6049469.421 4426948.177 2643890.786 785430.0368 5998811.717 4597741.916 4179136.743 4190517.668 5655729.702 8159210.225 6198202.048 6118486.265 9623664.92 8481485.375 4738252.151 4135024.591 5164016.455 8092873.41 6674939.353 4451696.958 5526632.339 4984627.383 4389260.041 3743489.178 4454659.297 4803005.185 5658412.51 6546467.376 4041133.611 7111301.546 2002464.989 5813520.886 3912265.428 5623216.891 7036043.336 4091445.806 7763950.967 7751465.111 7224290.951 5285174.777 0 0 723026.9345 0 3045401.473 4216240.73 4473754.239 5087143.97 5196564.064 2765332.622 3856556.597 4250887.14 4605318.27 6847513.966 3097630.525 9468827.767 8483462.672 2943439.137 7223615.582 3179943.585 7592336.994 4910000.235 6687726.489 3462511.897 4307319.26 6124289.41 5726027.239 5881082.433 4441562.234 8065690.822 9229174.988 3599729.997 4839443.651 3964216.581 8786798.887 5086774.295 5368221.025 4559953.502 3165399.959 3958988.321 3791473.493 7015314.268 5421189.058 3474797.957 3874599.764 4602187.296 7044099.058 2517324.672 0 897412.6947 1272840.676 0 0 3989610.781 4341361.065 3795814.093 3427054.905 4802024.323 4306489.128 3935704.7 4514029.752 4544508.125 9096294.621 6348485.423 5064310.002 2532527.989 5501975.774 3423355.505 5488111.444 3191299.833 6672833.712 6659338.143 6191177.58 5011303.092 6424476.349 9968054.315 3152643.883 6748869.259 4871581.711 3865057.024 3528773.666 8119892.595 5343297.284 3008645.545 9678773.71 1880355.542 6261933.864 5536535.779 3738134.102 2495760.047 4810687.688 4624204.344 4302761.524 1550685.892 2693949.456 3332579.609 215.8852_32.3 - - - - - 215.8852 32.3 4 215.9355_18.8 924533.1443 402105.216 548370.2891 374696.2085 88121.10375 165610.5641 175989.8803 255980.2422 290228.0666 201567.2714 2635695.855 237439.614 232034.7615 217618.6144 80712.03344 381343.0636 520628.0471 527546.6526 492070.0846 323908.4537 565060.8791 408774.5996 2291778.836 132597.3501 2710316.214 3944761.618 1900711.012 2938807.605 3145283.225 745754.4742 371775.2438 2502385.156 443698.9839 1400552.066 56890.22499 9049262.926 1766573.797 2086747.388 306369.289 1469335.892 3619769.034 571521.1698 2302408.078 249151.2816 904131.9176 1249586.274 191472.2606 254555.5474 469411.6635 160592.7723 361096.9014 556912.1208 1762181.841 1958799.8 2635460.153 6158239.333 3055838.07 372502.1692 1234042.909 3991152.423 3119271.485 351423.1284 268374.6885 600184.3448 297860.6878 2045819.531 2741405.763 3886263.097 497410.6167 509669.5151 190892.7196 553501.8394 69404.3984 508916.4542 172732.9257 87730.95011 435703.8498 359927.3246 266123.6847 341346.168 625492.1587 804464.3806 593026.9342 106917.9481 419429.7374 368904.6828 2385917.098 88439.48166 2067581.658 2571827.416 176722.3915 401882.7522 360925.2968 2911659.927 497954.6623 284863.5717 334473.1999 365232.1635 798077.169 531178.3345 221766.4359 212234.1173 631606.4981 5284857.843 1860191.951 477201.6679 450009.1543 564178.2804 1257800.456 1800848.525 431586.0928 560413.5882 448234.7522 3025469.32 2025290.961 3785909.983 520015.3829 759718.4257 327838.1255 553043.4271 2905063.327 637184.9299 3148096.945 382058.3099 763052.2786 783194.0141 391388.7897 675319.3559 438671.9938 4523218.791 527541.4892 342823.8389 866092.171 389114.2394 763826.3844 418188.3967 534108.5098 508387.8742 2007160.12 599025.6838 621121.65 612653.7853 865586.4032 720520.4823 254421.7104 2331006.681 1013332.372 826679.8686 533605.0214 420810.6605 718991.2998 407528.3144 402532.5641 977076.5632 672290.4401 413315.9197 790905.8651 2094891.864 748399.2348 606988.7939 524261.1319 3035328.659 496992.3207 1340328.356 968362.4401 867144.7769 793042.7584 733585.969 735250.7234 515900.1835 5906865.705 1482891.262 690787.1331 744133.627 600558.0386 612226.1901 891900.4706 464052.6378 740717.1256 785553.9659 506884.1889 4708722.844 702015.8607 542483.4638 641976.147 966767.5771 2684867.742 1086354.79 668763.8969 455800.9877 500049.6991 215.9355_18.8 - - - - - 215.9355 18.8 4 216.0298_29.9 2090071.601 1652040.265 1554807.258 1564354.693 0 0 0 0 0 0 0 2518872.832 3773610.408 38726.60811 0 0 979201.6063 0 616498.8351 0 1893883.469 0 1720463.688 0 0 0 0 0 0 0 0 682858.9125 0 0 0 0 0 0 0 0 0 0 272162.6289 0 0 0 1565328.916 1718200.135 1540359.535 2304541.964 1967612.742 2075090.059 0 0 794795.6959 1476768.156 0 0 0 3041039.016 0 0 0 0 0 0 0 0 0 0 780182.9656 1014891.013 0 0 0 1778373.039 860492.4689 617111.8597 918260.4777 1836144.204 0 786644.925 0 0 617789.3891 1515568.499 0 608760.6144 0 0 0 957576.8564 0 0 2195901.524 1928102.571 1964303.429 1816311.111 1639749.411 1727855.504 0 0 0 1142760.326 1393609.419 0 0 1310829.639 0 2950176.829 0 0 0 1796563.422 817337.1232 0 0 1037161.696 1595998.152 0 248990.0621 0 2157799.013 1328208.781 3727586.571 0 1053211.683 2022398.98 942048.8275 5517973.086 1331878.672 0 2718170.601 968725.7813 1873532.991 1336213.141 832467.7536 832450.5291 1364539.16 805877.8193 0 0 1677821.257 2139644.051 1655059.822 1699595.881 1840156.063 1768120.475 0 0 1241235.511 351087.5275 959078.7058 1085467.82 0 1452075.114 0 0 0 0 0 0 0 0 0 2917709.316 1646591.335 2133271.766 0 1085041.738 0 0 1215023.452 357537.7843 0 0 0 0 0 0 0 0 0 0 0 0 0 1802981.928 1871479.097 1779441.409 1664046.476 216.0298_29.9 C11468 34-Dihydro-7-methoxy-2-methylene-3-oxo-2H-14-benzoxazine-5-carboxylic acid;Benzoxazolinate M-H2O-H Unique NA 216.0298 29.9 4 216.035_23.8 87691106.46 33436333.08 122070545.4 120434523.6 87581550.68 73133562.23 64153617.55 75477737.58 63142161.93 107263249.3 102220810.4 91787425.64 62531715.49 91161252.57 53942608.82 72096617.69 43780469.7 40851111.03 80509297.1 109934437.6 123601672.1 67674895.66 100534614.3 72505951.55 75111655.87 67798765.83 51893527.76 128411674 81340517.22 77598876.55 84411100.43 72332996.58 48429465.46 43374460.38 66256796.71 90401204.86 122350149.5 75341407.84 62585054.32 58885232.69 72327997.4 55617570.93 86348201.11 77172518.81 64928073.11 68924910.66 82683210.59 74754865.61 48057106.92 44454006.46 103525077.1 95305223.37 58492552.16 57091566.15 81929451.49 81589378.54 79102587.05 66013812.42 57346522.42 179483552 68983707.31 78008627.3 70956508.56 72976262.08 67742564.09 64780947.66 68750592.36 85087366.87 110339333.4 89816538.91 56660775.13 60296515.45 59425051.47 50659260.91 83825040.5 80640496.1 47299076.42 94020701.42 60908970.45 65840612.24 91683783.52 78164076.92 75477856.33 81452402.19 66048733.33 78784168.6 101573906.1 59922041.79 89317840.32 99151902.44 65579949.43 67734565.68 78370756 67182269.32 83940619.66 92838548.9 36557600.57 42062270.46 98912001.21 99128137.34 56780367.86 53501306.57 84382246.68 48369517.88 59080140.62 59112699.52 90930717.59 63932935.75 100560887.8 62953509.13 20553102.64 121345787.3 60307187.68 88424313.15 62536344.58 76721471.46 64870133.45 120346934.5 86703950.02 81033735.74 57312836.63 54284254.29 113969044.3 54646939.47 69054850 84056374.84 81025294.19 52590255.64 88798333.77 80939088.15 83290754.14 61025992.03 65812443.1 79632528.05 130811749.4 83759885.86 107468838.5 86033901.1 98023214.53 67904232.17 71025146.1 66858292.45 98195772.59 96188439.77 43233613.16 46813585.74 103172954.1 105911245 55025807.59 47606231.67 64853874.42 54034911.51 60501274.09 60627850.02 101597259.8 63785927.84 58852283.12 61425935.87 75314471.53 112005606 70911330.59 117622427.7 76715872.55 68181808.92 75711140.19 66826402.82 59697210.06 47310623.69 46511054.98 58557660.52 67500930.84 112596682.8 53533361.01 96700969.32 107230979.9 91685513.29 85993683.11 85743305.42 54959185.51 91639114.35 99872817.48 96390860.84 53349678.98 101517428.8 82845000.62 74026561.51 70279966.98 105879224.9 108903670.8 45808085.1 93555205.81 216.035_23.8 C11434 2-C-Methyl-D-erythritol 4-phosphate M_[-0] Unique NA 216.035 23.8 2 216.0615_138.9 0 0 0 0 0 0 0 0 321299.147 369283.4073 0 0 331988.3467 169748.4615 0 0 0 0 0 0 206266.8902 0 127981.9755 56404.19891 0 0 0 0 0 168911.3296 338564.616 238885.855 326271.9505 406095.1111 253653.0153 308260.0998 0 211479.763 152592.193 0 564192.4594 701656.7175 348585.3116 283073.201 459018.0631 460670.8728 339609.8508 258686.1043 0 277600.0917 0 0 240388.0004 290717.4574 371847.1338 193683.3071 187748.8812 180558.0311 184615.731 280230.6486 0 278538.5727 0 167265.8143 124783.7546 177521.6924 0 0 0 0 0 0 0 0 0 0 0 0 484237.4745 0 0 0 0 0 0 0 1061017.864 1037927.026 599593.7886 509815.0686 109249.2894 0 374700.4752 540863.456 323183.0705 487229.4217 365115.4299 417947.004 269699.3777 345943.7554 166298.958 287926.6383 217133.1281 308087.6016 187651.5437 321258.5185 168126.3137 143895.9867 257562.0725 243116.6699 171030.5579 120816.3536 140571.0514 171909.8491 410818.0691 324275.8192 183223.8881 208418.7181 0 582810.584 669715.1516 675259.9533 579006.5843 313514.9855 436033.0279 306612.1637 523466.3109 0 552441.9924 390423.9478 478680.1614 332293.1032 204926.7142 588481.8614 236506.386 500314.2142 286928.5875 489358.1317 245306.0077 490115.9794 152155.8222 255719.6203 330735.8084 342157.8717 116395.4075 417745.9327 155485.8345 302474.104 349623.3147 529017.1407 339187.551 126618.7712 376354.1599 254290.2009 126577.0004 292993.9739 295426.0513 174395.9697 320069.9883 244045.5639 262263.3232 0 115742.0712 429273.034 233126.0744 318215.3662 0 311374.3336 228550.4435 192004.0796 244339.7931 246513.0955 152469.3739 0 961867.0101 365666.9565 853069.4464 499612.7628 701532.8498 146645.9178 388309.9719 193246.607 439819.6431 435202.8527 424332.6731 265952.5987 119053.9836 285146.3676 407025.924 0 169004.077 216.0615_138.9 - - - - - 216.0615 138.9 4 216.0615_19.5 0 0 0 0 0 0 0 0 34589708.04 0 0 0 0 0 0 0 0 0 0 0 8660603.1 0 0 0 0 0 0 0 75476459.5 0 0 0 4628170.739 0 0 0 0 0 0 86757795.89 0 0 0 0 0 0 0 0 0 1664138.867 0 0 1689415.177 1711701.637 1699637.557 2019721.214 1840172.876 2329478.454 1859513.328 1657298.738 0 1679358.124 0 1733671.327 1815532.023 2467815.023 0 0 0 0 0 0 0 0 0 0 0 0 1721498.187 0 0 0 0 0 0 132283126.8 2103477.592 1806001.639 1797653.111 1720632.004 1734540.432 18931052.71 1749516.084 1730234.821 1695772.207 1699874.677 1666861.456 1105002.063 1090901.57 1067997.791 1093973.519 1180051.417 1258102.048 1074344.527 1089554.208 1067974.386 1148948.738 1081423.685 1546870.749 1057895.328 2433629.591 1289903.189 1431136.2 1276540.625 18938426.19 1114715.828 1095198.81 1296916.723 165277364.4 1417377.595 1177816.062 1216440.29 1259688.502 1128130.249 1149894.094 1234371.311 1099348.282 46810183.06 1362179.345 1145893.768 1312383.394 1163636.178 1121946.885 1114154.58 1247873.844 1063397.669 1193427.749 1065113.995 1068606.306 1059588.709 1456366.656 1363671.264 1042458.487 1051693.608 1048719.866 1004285.144 1013265.842 1335777.679 1103967.129 1333674.577 1524560.73 1190407.267 1106960.869 1083813.148 1115467.206 1044285.934 1357897.659 1294282.373 1033112.129 4188546.093 1753705.119 0 1717691.796 1298760.686 1224941.25 1105062.374 45581746.37 1099903.784 1252869.746 1425096.957 3189748.731 1199022.709 1542848.66 154700970.3 1407420.23 1256792.849 1131964.699 1833027.47 1553267.882 1112631.76 1062500.604 1604572.777 1094481.979 1473688.072 1371496.913 1128068.284 1108533.355 1036645.904 1041460.432 0 1815855.718 216.0615_19.5 - - - - - 216.0615 19.5 4 216.0696_37.1 0 2690283.069 4238452.995 4469508.668 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 4376388.575 3961807.378 4258651.112 3847693.817 4413652.224 4320471.511 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3725539.026 3431597.867 2707676.382 3057890.828 4619843.167 4303593.084 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 3765077.28 4305956.704 2934377.341 3630567.207 4261489.781 4373539.243 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3476425.603 4552017.7 4217438.552 0 216.0696_37.1 C17359;C19303 8-Hydroxyalanylclavam;44-Thiodianiline;44-Thiobisbenzenamine M_[-0];M_[-0] Multiple NA;NA 216.0696 37.1 2;2 216.1674_82.7 377339.8769 493807.7982 393927.1796 436619.0183 589304.3091 0 0 0 0 0 0 0 2651740.932 475460.2548 0 177965.7617 236729.2256 0 0 0 0 389078.9379 171652.8358 0 454790.7074 460147.1073 182525.7236 469774.2192 689174.8616 158318.1095 0 391993.6316 110969.1645 246604.7165 0 0 755227.5457 0 472225.0213 666521.3141 491884.9227 681708.9381 680066.5804 304785.7996 456438.8864 281694.5569 375308.942 361277.954 508345.9742 392726.6187 446147.398 446955.8757 1170327.146 0 0 0 0 0 0 0 0 197204.1753 188411.2889 173620.8709 0 0 423207.9976 0 0 0 0 0 0 174887.0923 0 685556.5991 1801017.947 0 0 0 0 0 0 0 300925.1061 180432.7841 0 0 155078.6517 0 0 0 0 297523.6697 360200.0607 352168.42 362060.5556 329844.3471 233333.3512 248089.5161 0 0 0 79281.54687 0 1101433.092 430640.5792 0 0 687476.0226 0 0 0 51979.01211 0 0 0 0 0 0 0 0 0 407478.0919 0 0 0 49279.47581 968172.539 0 0 0 0 397035.3342 0 0 0 0 733045.528 1323305.396 1115700.329 0 202252.1157 321290.1271 273398.9555 377126.4007 287402.1736 330132.2907 0 424829.404 0 371231.7562 194256.3551 0 85668.47818 0 0 49736.6476 0 0 0 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699348.3198 576153.3826 648147.8847 581335.6436 665407.5392 493180.6465 600179.9048 574088.2276 673056.6739 454944.771 762385.6517 530349.8741 0 741040.6689 756811.0247 625277.0832 812538.1442 701507.8921 686614.0136 765011.5206 214155.8002 439164.1719 0 392193.8169 332292.488 333605.6273 625721.8968 736530.8161 530014.6142 735982.1 649837.9514 713267.2503 739797.0852 716593.7747 475528.7816 0 523327.1591 673361.0789 450425.4658 590975.9385 645775.8835 486405.0548 760174.4543 721553.2555 746594.8897 744397.173 1168540.097 1200263.66 857649.8221 807518.7773 689118.0374 525762.6884 814967.2685 576553.1552 492692.6496 584351.2346 668102.6387 740988.6442 706970.0289 843867.0293 694895.0659 847534.4067 835074.0232 883133.5667 708123.0814 877905.2543 906168.9466 769753.6326 493037.0679 511789.6811 309898.1683 389342.7958 444252.5353 454311.5929 930243.7618 589184.0366 381473.2446 920591.7416 563825.0739 673981.2708 571665.3452 478037.3658 628347.2338 461492.5884 778945.0999 845141.0095 677009.092 647484.4751 450207.6184 500833.6245 486029.7963 546186.3832 837727.4554 1123983.76 1097671.044 519903.1862 519815.5868 542644.7252 803303.9889 626556.6049 581963.2014 631371.455 697228.9667 853074.1603 994141.9256 730593.0798 471307.5675 825484.4114 635125.5117 633411.2024 570333.5935 759641.7796 858051.4894 272781.5186 355325.6467 435186.8315 659958.1578 216.92_150.8 - - - - - 216.92 150.8 4 216.9357_28.3 0 413962.5044 778714.8256 922965.9953 10302580.91 11218228.38 5642906.754 6313687.713 8428632.874 12879477.34 9771794.444 8789709.31 6297468.728 10805855.58 5060577.566 8629884.153 6093379.165 4855209.058 6838970.806 5629807.046 7852858.467 13547548.71 6096807.502 7250504.514 12053132.09 10641539.33 7826742.065 6620524.089 9139961.743 9716658.555 9446750.939 8850078.931 10350656.18 7647810.367 10250357.66 10877540.41 8470922.276 7937020.113 7368664.962 7661187.782 9253558.24 9946995.611 10843086.23 8220405.178 13986999.44 10603343.57 1152227.16 1212423.288 1028845.821 1030981.465 658012.4247 1274905.882 4457221.695 4877893.851 11684827.67 4384856.228 7332119.687 8208808.131 9104450.241 7678694.522 3927722.771 6565803.186 10861603.74 6772278.26 8567415.021 7010470.778 7069772.622 7088299.733 8485586.988 8186422.676 6068691.523 9418529.484 4185179.925 4361958.616 7168695.275 10726772.57 7907577.298 5400254.5 8762665.691 11350145.61 6570945.065 8271781.641 10817922.43 14828414.47 9054631.759 11004707.28 11498973.79 10129854.67 8508418.343 13305227.11 8579562.179 9144346.715 12270644 12768123.7 1797199.791 1701172.105 1107726.138 681943.7666 1167653.01 1376999.327 3620682.916 4165613.616 13060699.33 5911543.202 10351970.92 9259819.813 8861411.694 9588338.657 9572934.82 8179789.118 9018778.276 5437714.482 15547354.5 7744651.812 6691453.242 6391967.972 8057428.722 7872059.78 9932428.228 8958202.439 3230795.582 3367635.438 9157951.303 8110052.468 6871140.887 9904159.106 8666642.716 9314264.441 15976536.45 9712321.522 13886511.32 9175373.77 10129063.54 7832886.603 10556622.69 7775673.159 6801917.521 8032401.22 9835101.969 10637068.97 9826249.392 8230210.752 1501810.68 1188790.566 968643.713 1938030.067 2270110.665 2345411.475 4112775.93 3967030.48 9782782.954 4837931.803 5038218.83 4994004.749 9727566.149 12983007.16 8771074.508 9579360.074 7110419.156 10624170.63 12901156.07 12372723.8 13506519.36 10720795.77 10702085.78 10662656.01 7347162.054 3745935.042 3714986.716 10766552.89 8782190.015 9324682.242 4657694.328 10039655.21 11100108.8 11888570.68 8943420.082 8177264.31 8666616.362 8322057.432 12153697.04 9861464.324 7522413.497 5682125.225 8632250.372 9565951.204 8274861.802 2439144.585 2369831.903 2139739.109 1756932.139 216.9357_28.3 - - - - - 216.9357 28.3 4 216.9686_23.8 4973991.652 7511172.66 3738333.436 4187529.84 5628917.45 4826029.29 593618.7744 5524303.425 3346425.856 5601023.985 10253657.38 7744249.726 3466405.069 6780580.415 5367868.446 9313735.553 10281850.33 5487541.45 7164107.304 7507326.479 9958721.751 3948965.367 4161374.972 4736669.309 5865238.529 5788386.966 1968975.57 10273217.88 5634711.065 2728557.992 3504555.551 5066468.488 5215780.6 4078601.673 2443939.916 4405971.364 8058371.743 4946908.55 2880675.946 3535803.534 4002954.443 4077589.84 9291540.574 5830860.239 5279513.571 4603226.539 3952135.072 3829749.434 8382155.978 9682898.363 6115053.275 5628548.494 2228811.297 2494026.135 4646014.01 10300250.94 6572824.878 3352488.949 1622810.458 12447952.06 5702729.809 2780570.78 6267544.744 4350798.261 5138920.724 2959307.039 6514000.063 7394712.71 6174476.401 5983236.902 3145267.665 4782503.097 2690496.937 2546126.811 4327609.274 7390373.48 3928660.034 5194363.117 5328068.585 3084779.838 3981744 4363731.599 7601997.748 4948230.494 4865044.59 7365898.124 4521947.733 3312110.275 4610245.768 6473675.826 4384395.907 8654873.565 5604738.637 5316269.587 4838803.234 3934680.421 9423281.662 6234333.187 4535870.671 4701174.302 2257211.804 2182083.603 6481154.563 3739590.617 4813585.543 2694076.572 3152883.22 2439257.058 4451234.543 4517923.709 6656725.581 9868241.48 3567974.385 9096789.201 3674493.717 4639466.19 5563823.02 6819176.252 4669425.029 6015978.576 2484901.636 2299403.66 6849618.611 4543533.64 13537363.67 9098414.125 4316253.152 4525112.845 6737087.252 11293329.18 5927845.442 5175851.02 5016233.933 3392406.965 7450577.519 5602964.302 7084267.582 5546289.001 7928016.968 3334371.61 4579339.827 3845781.145 4496020.577 4283384.616 6871483.548 5772803.993 4761479.843 4820264.387 2484331.602 2457408.128 4771720.095 2822093.994 3005578.899 3162408.484 6705968.893 3506824.915 1721613.008 4614004.744 8283964.037 6312612.246 3588752.576 8229098.905 4987825.063 5251124.266 5836628.351 4897344.057 6157810.401 2076528.221 1845310.451 4148044.72 10776500.07 7033018.114 3655147.285 11374653.8 9196838.927 6632590.595 7962342.919 5919554.283 4633092.712 9809445.032 7516483.075 6588563.085 3870329.647 7332804.688 3181849.564 4923531.106 5535188.389 3924469.97 4856899.441 5797252.695 6713361.349 216.9686_23.8 C17941 2-Oxo-4-phosphonobutanoate;2-Oxo-4-phosphonobutanoic acid M+Cl Unique NA 216.9686 23.8 4 216.975_157.8 886877.1688 0 470595.3215 0 597912.7976 316177.8819 630918.9761 554976.9928 572254.4058 0 595134.297 0 632038.1028 469410.3369 635449.9337 567499.562 485907.9506 933115.295 582820.5565 344405.6415 386564.9932 592656.4913 560160.2928 463082.8142 513713.6422 523647.2231 886578.4511 528696.9822 334449.8546 641983.6994 417549.8079 783919.6358 501680.3678 745504.5982 625857.2013 744698.182 520175.0098 556100.2262 719020.0176 642516.3416 556149.5055 460031.1481 343362.5631 531804.6199 423603.8609 651318.7801 564996.9646 0 0 418257.8694 317011.3085 163324.6059 610200.7541 713036.1995 656726.6739 823715.8016 694376.5037 736895.4485 745547.953 746159.4283 806529.1723 767254.7794 661272.3035 658914.2261 609735.6523 659153.1809 668019.7566 527093.8971 601507.631 579784.3375 660338.0745 473867.3637 544426.717 810079.279 444374.564 468614.3841 623971.9404 440830.1293 670097.5287 519183.1404 660835.0126 336091.8282 643794.2079 577949.1796 700269.5015 601130.3533 570457.0512 658037.8147 684868.812 607091.7806 766467.6559 470683.7397 678837.4913 505910.356 355949.2253 300313.2008 302137.1978 372870.4431 299754.5161 322450.0852 733440.0633 670926.9743 473834.1471 647147.0409 631478.0496 551698.6002 515376.8258 726599.6299 473497.684 0 586763.162 593075.8173 579502.4266 433645.0773 757588.2226 723400.0902 572199.5871 479759.0018 660190.4375 617410.4902 770712.8725 916507.4351 741426.5398 741467.9052 676787.5649 550356.8101 707290.8528 669759.1405 335068.9323 609023.6557 659456.9403 731572.3417 476656.2276 670438.3456 654409.9924 720198.3345 516376.6127 589549.0477 592070.4904 694216.0629 742283.7638 730632.3869 325590.1621 506344.3956 385031.8702 337873.4591 268701.7583 430474.2403 750673.187 735744.2432 635165.8473 785329.0801 763458.1866 811063.6722 511670.6059 0 498411.1914 615185.0496 767618.9996 734039.9195 692140.7262 494050.991 667633.6224 629514.0158 686669.826 693309.5177 723920.7811 767911.5756 909682.3833 339302.1501 304311.9275 350491.1426 666768.9043 563561.5596 459423.5385 536373.0126 556274.9933 645077.4291 0 588448.982 552073.1833 607228.0091 579089.8758 566239.8257 585029.2912 660986.064 666936.2203 0 366307.4966 281970.8548 0 216.975_157.8 C14182 13-Benzenedisulfonamide;m-Benzenedisulfonamide M-H2O-H Unique NA 216.975 157.8 4 216.9801_23.6 3432710.027 0 0 303003.3417 0 0 0 0 0 0 0 0 0 0 736768.4327 0 0 0 0 0 0 1599121.341 0 0 0 0 0 0 0 0 0 0 1777068.41 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363806.4992 376725.96 1237972.167 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1336127.163 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277670.3291 349901.7262 377117.9948 147036.9835 334900.2755 1362842.248 0 0 0 0 0 0 0 0 0 3372972.715 0 0 0 1206423.669 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1113834.979 0 0 0 0 0 0 0 0 0 0 0 0 0 269760.0204 133063.1478 223962.0108 412269.2387 554501.266 477545.0151 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315046.2885 0 0 0 0 603385.653 437877.5865 2914250.477 216.9801_23.6 C16199 5-Sulfosalicylate;Sulfosalicylic acid M-H Unique InChIKey=YCPXWRQRBFJBPZ-UHFFFAOYSA-N 216.9801 23.6 3 217.0164_35.8 7268710.468 9344055.445 6925620.518 6545690.343 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 6249315.797 6350190.316 10790517.12 7077331.609 8912840.011 8881033.75 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 7671914.113 8387780.154 6803313.242 8574851.594 7264225.919 8077216.439 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6255823.126 6649826.854 7782133.059 8020006.808 6227193.643 6212609.062 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 4730499.423 5959661.252 8696361.7 8525698.546 217.0164_35.8 C14569 44-Biphenyldithiol;44-Dimercaptobiphenyl;44-Thiobiphenyl M-H Unique NA 217.0164 35.8 3 217.0232_20.1 0 0 0 0 0 0 0 0 0 0 0 0 1903053.055 0 54402.67043 0 142300.0784 0 0 0 0 0 122677.4801 171478.8709 0 0 0 0 0 0 0 0 0 90232.27194 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376865.9482 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126392.6235 0 0 0 0 0 0 0 0 102487.4601 0 1886045.907 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1662156.296 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271724.3826 0 0 0 669015.3819 336003.8683 0 0 352639.3592 0 179673.62 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272930.3629 0 380394.7665 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.0232_20.1 - - - - - 217.0232 20.1 4 217.0288_23.6 399565894.3 265258167.7 497411114.6 548880224.9 394632977.5 384930471.3 358371179.7 302379611 344427950.3 573365901.9 567383186.9 527217478.4 357456622.2 495841160 291719928.3 403937055.5 218352372.7 208192072.1 374992447.9 474571187.3 660059014.7 377672435.5 385352120.5 384867408.6 412434446.4 388671097.1 252711275.1 691171361.8 431413145.1 363774400.4 389625309.4 398867124.4 253541377.1 257816033.5 355239234.3 530570553.6 650694334.3 396014295 345857984.6 324210813.5 388623950.5 348725392.1 487781185.8 435205898.2 377622938.4 388327868.4 387322155.2 456939763.3 228705026.1 203457024.8 528837620.4 518703604.8 317096904.8 314805506 394202513.9 552261057.5 437267051.1 341881470.2 266104203.7 817229027.2 381409076.5 358606522.9 396850534.9 381066597.2 394923405.7 303771615.6 370505324.7 493390760.9 517557481.9 472869673.9 330851328.9 335126836.8 289548795.4 241385003.1 401509583.2 494433002.6 211320542 433894988.9 335047132.3 289886971.9 369794776.2 378182824.8 496127861.4 451163254.9 325313070 521050678.2 487846279.7 313120988 422345450.3 514453016.9 297119874.5 371382311.9 396272818.2 399657108.7 417258936.8 470991821.3 239708515.6 259366839 494544247.6 518894062.5 340479050.4 287548237.1 447045588.8 223869640.1 297475249 316371882.7 429147732 316221227 478448198.5 353745495.5 80089696.96 510685273.5 359498825.5 507200597.7 357618030 334686541.9 324770641.8 497714173.9 435831225.7 419300406.6 390986958.7 295922018.2 515931808 263853767.2 344328939.9 426811702.9 381818008.5 271605901 488974738.3 437208940.8 498007897.3 340058086.5 396383516.8 375119602 696391248.7 414661408.9 572644388.3 435416006.2 625516807.5 344051952.2 366689172.7 372507458.6 508944609.3 506334017 195237528.3 221507952.9 488789394.9 525865643.9 335383313.5 239466401.2 318200173 303975118.9 297150393.1 298921854.9 455668120.9 347450134.1 305691211.9 310728939 366194286.3 496428807.9 425296507.9 608034849.9 450714180.7 338114086.4 436086602.3 367657213.5 314991370.1 244698925.6 241030148.2 346597316 370179464 483402725.2 281002043.5 516978095.2 568841687.7 494509249.5 425645369.2 357620937.4 319777970 528566217.4 583210933.8 481715872.1 318881326.5 551176424.7 463299540.3 369277983.7 355619858.6 549990313.9 566958076.7 206509885.4 476742144.8 217.0288_23.6 C07723;C16211 4-Hydroxy-9-fluorenone;67-Benzocoumarin M+Na-2H;M+Na-2H Multiple NA;NA 217.0288 23.6 4;4 217.0357_23 10324194.46 6297899.366 16269581.48 14381639.53 15451636.27 14898294.02 10336658.97 11429724.29 11529189.25 17804832.64 17016151.08 16881589.68 12122881.62 15780986.92 7708420.943 13116836.64 7410862.036 7342383.89 13443223.36 14282735.43 19783650.13 10311148.11 11627811.42 11805383.42 14508534.65 13940667.21 8318197.411 19639973.59 12876641.63 10852844.67 12015195.24 13946701.57 8202515.697 8947167.906 9454298.385 14995614.96 20409532.21 12395548.55 10415639.57 11222055.4 12398223.47 11524137.69 15344767.35 12573878.07 13375394.88 13812468.68 12101185.92 12356067.92 7298764.22 6762441.69 15334408.66 13456875.02 8730371.785 9693372.65 14475600.66 13309959.13 13394028.8 11414894.03 8653822.753 22637623.69 10066067.21 10882320.67 13113559.14 12813571.87 12264411.91 10075524.4 12986960.67 14962427.78 16099431 16460354.15 9573609.676 9593006.085 10723203.75 9625398.172 13044553.21 16438751.62 7963821.922 12907899.46 11092005.09 9674333.319 13080952.72 13517345.24 16468030.62 15026786.55 9281234.761 15846995.01 14820411.31 10753336.84 13229485.52 17598399.58 9549720.541 11128648.88 13606829.11 14762445.31 13461166.04 11801505.75 4658765.279 7104330.582 12231271.78 11856856.75 10170282.79 10033124.48 13056932.03 8141233.916 10227102.65 9900147.929 14156169.1 10930949.98 15227121.08 0 3177503.915 17760548.99 12153644.43 16865020.99 9893633.386 11805270.42 11070579.6 14920879.52 15263154.23 13194216.65 11303872.59 9948339.121 15957434.24 10370004.05 11246953.46 13309986.99 12495986.43 9909309.252 15850055.43 14494267.01 15730346.75 10585002.76 12822327.68 12054451.02 22951430.79 12840590.3 16785569.43 14480647.55 19869772.05 11920587.92 11787737.02 13127662.57 11002577.63 10963095.25 7328581.316 6868453.45 10475861.25 11257482.44 9544646.694 8653628.809 10771255.76 9593846.515 9400837.422 10047904.78 14660186.97 11536210.57 10962496.76 10473572.94 11519957.77 15288243.27 14783229.99 20377241.68 16343743.64 11811477.54 13676422.13 11624070.88 9544610.7 8802158.672 8310752.659 11443592.31 11897865.86 16385443.22 10798039.4 15235621.68 18541430.83 17114880.17 14324429.4 14769443.77 9943495.23 16578659.1 17799333.31 16592011.7 11044540.72 18173394.83 14528053.54 12742774.27 11039999.41 9935650.328 11123363.25 6347894 14027159.48 217.0357_23 C11434 2-C-Methyl-D-erythritol 4-phosphate M_[+1] Unique NA 217.0357 23 2 217.0473_22.9 0 0 0 0 35168810.35 30707536.18 0 0 1149818.689 13352451.42 34523258.98 56685436.31 84648927.39 60542421.51 9571029.881 31489942.99 17575682.03 0 0 21187109.96 24062567.76 0 17610795.95 22699268.84 36715218.3 31854582.1 805585011.3 71136143.38 0 38674498.86 24894280.87 6918612.263 17745529.83 29265194.27 4591172.667 70792463.95 82603873.8 32456207.72 0 28840211.09 0 12854664.85 0 5641993.482 30376655.72 27509455.54 0 0 0 0 0 0 17738115.5 27409041.55 40128039.14 6213101.708 17132693.47 37208653.7 4588698.948 219304295.6 15911594.57 39742802.88 33250677.14 48966041.99 0 7488768.768 3131679.958 60032377.49 76309235.5 82055325.94 9930936.673 18484868.22 18819054.51 17644410.42 59904958.5 12672927.63 6410365.649 23359492.25 33684150.14 61947025.21 10734146.6 48917026.38 51320199.36 95798175.93 0 122958720.5 39424228.84 74142611.19 40666360.53 86764361.42 36174450.15 84707751.95 52323322.87 56220619.06 0 0 0 8007856.371 8458602.761 8584952.522 15801177.42 15146392.01 22918498.34 12847150.3 22657871.71 10432194.93 18794183.38 10300869.26 16930002.86 1065391082 12254773.23 22217635.24 16705622.08 18209558.03 16462212.02 15459641.22 19258365.68 19985463.08 16749016.5 17587018.92 14562098.96 15357814.19 16128431.16 17315840.78 19926215.67 17918325.72 14426046.48 11428427.29 26200618.67 21258016.93 16896414.57 20332710.05 24097778.89 18396892.67 29675052.31 14596591.11 22071949.95 17198376.19 18117773.79 14937384.16 17262777.49 17970343.78 8490554.569 8102793.258 8104179.09 0 0 0 5046805.849 3744886.902 0 0 0 9519040.55 78578964.45 35617067.59 20244398.28 122674359.6 37424522.32 42462852.67 63999170.45 51700794.67 50302923.14 1833192.56 12810599.12 74916517.58 0 3000700.471 17753998.8 44087926.56 33080951.02 452160782.6 13899015.95 62140166.79 21692401.68 66624066.81 52690252.3 73702018.03 28414630.48 79582489.12 31796161.61 62460560.46 31494285.38 57047025.82 59474562.49 35133728.77 34273857.67 0 0 0 0 217.0473_22.9 C00392 Mannitol;D-Mannitol M+Cl Unique InChIKey=FBPFZTCFMRRESA-KVTDHHQDSA-N 217.0473 22.9 1 217.0604_36.1 1320470.646 2081869.937 1413546.941 1570219.43 0 0 0 0 492428.4299 0 232802.0729 0 591130.9885 0 281414.8992 0 0 0 0 0 0 342987.6966 0 0 0 0 550528.7842 0 0 574489.1624 0 0 1686308.697 0 0 445170.6585 0 0 0 0 0 0 0 0 0 0 684255.3498 1798927.971 2009099.873 2110476.425 2502080.279 1475532.618 0 0 0 0 0 841942.445 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 507145.976 0 0 0 0 0 0 665810.1464 0 0 0 0 0 0 1348593.868 0 0 0 900471.9517 1117877.831 1743907.728 2463642.964 468305.1422 1694665.127 0 0 0 191229.3762 527920.7184 0 0 0 0 0 629122.8242 0 0 0 0 0 0 0 0 0 0 0 0 786125.3158 308974.3481 0 0 0 1077647.839 400003.0846 0 1625031.449 0 0 812435.522 0 0 0 0 0 0 0 2778767.18 2808051.162 2009229.993 1401209.198 748354.3831 3914333.532 0 0 0 0 323706.8807 0 0 0 364218.3728 578734.3117 432848.5299 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 383161.507 0 0 0 0 0 0 0 0 0 1431200.29 761911.476 2746950.585 0 217.0604_36.1 C17359;C19303 8-Hydroxyalanylclavam;44-Thiodianiline;44-Thiobisbenzenamine M_[+1];M_[+1] Multiple NA;NA 217.0604 36.1 2;2 217.0707_134.7 429555.7782 403210.6642 0 478458.7474 406545.0296 496379.2006 380938.5966 387019.9044 417481.0297 0 357628.3257 0 296278.8903 488454.448 588862.0578 246697.6376 568926.1238 524693.4848 372277.2761 365864.2223 607200.5392 355176.5036 301974.2174 497482.9079 528284.9358 753011.9363 500910.5989 506682.5234 430298.3331 567099.231 704665.7512 226742.8624 534173.2532 401330.4174 412207.6047 267408.5263 535042.7661 574149.012 498167.0022 248705.7229 418506.2026 0 0 206619.0445 478220.503 414301.2678 302926.1386 433582.69 464164.0821 610145.6075 384177.705 319145.2649 523293.234 327690.4313 583087.6981 280446.3638 538356.4299 473907.5945 451803.2371 590182.9668 504348.7913 604984.1626 256213.4547 1338211.695 502420.6097 605268.4421 578345.6559 401924.8464 195044.0328 401228.6872 369745.5662 426584.1024 312741.5259 283675.2869 511108.1328 401370.4653 488245.6968 346671.0418 446975.26 339968.4115 322167.7417 366558.1639 401295.5254 473052.8753 492097.4306 526498.2863 416114.2265 370882.6842 352225.5591 530255.1156 446689.0998 502283.1718 433650.4368 425742.693 409216.579 346509.0097 435336.149 304952.0304 330173.5514 668458.9327 56115.83292 404738.4462 473320.3715 563831.8628 530626.1174 452175.7288 589839.3644 373640.0455 397031.9585 0 591496.2681 509912.178 254360.9563 525318.1043 0 291191.0242 156161.4813 434382.6065 378378.4869 392742.9007 357682.5229 489591.9339 378443.6916 488872.9202 444254.4181 383884.2287 350865.1097 273912.1377 0 505044.3847 621810.098 382910.7405 276720.5207 503205.9653 614303.1013 585199.9636 502214.8542 312982.0744 437290.5588 499981.1535 381688.4172 605738.0266 444638.0683 386876.0659 600038.433 730701.73 493901.0921 408051.3787 209078.8469 526857.4778 572893.1943 507569.8566 329657.4211 411810.4704 756927.7192 0 290501.8188 573913.0888 451045.1962 447239.2838 363664.1893 0 0 625402.519 602021.1645 403397.6108 305646.3452 410011.3184 467012.8974 206502.4336 238137.6748 538906.7514 409064.3772 542862.563 354309.1068 345610.9671 446186.7236 513467.8232 0 0 0 0 397810.6939 305766.4823 468662.5133 283451.8431 110895.1243 0 358472.1639 356196.0932 0 217.0707_134.7 C08202 Bethanechol chloride M+Na-2H Unique NA 217.0707 134.7 4 217.0776_172.2 211404.7056 181343.5251 329588.1224 452218.4594 492165.8295 476884.4545 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382749.3964 399022.504 0 0 0 0 0 59178.84307 0 0 240590.0664 0 0 206059.153 188609.654 209321.9748 98490.08008 154931.4394 0 75204.55699 351759.6804 359757.3547 262449.4923 254514.5527 337077.5992 0 0 0 101359.7869 103992.5309 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 62234.07933 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.0776_172.2 C06868;C10688;C14685;C14904;C15121 Carbamazepine;Glycosminine;12-Dihydrostilbene;12-Diphenylethane;Dibenzyl;alpha-(p-Methoxyphenyl)-3-pyridineacrylonitrile;alpha-(p-Methoxyphenyl)-2-pyridineacrylonitrile M-H2O-H;M-H2O-H;M+Cl;M-H2O-H;M-H2O-H Multiple InChIKey=FFGPTBGBLSHEPO-UHFFFAOYSA-N;InChIKey=ZDUVLDCZFKNYHH-UHFFFAOYSA-N;NA;NA;NA 217.0776 172.2 4;4;4;4;4 217.0818_21.8 900909.9691 1396080.01 0 0 2772492.363 2567005.137 2230173.6 13320230.99 19091030.08 2181133.261 6923516.719 69854677.13 380839706 5999735.422 13553634.58 15037900.43 40877803.98 13976633.13 7913233.825 10484880.57 9460244.376 4295915.644 55087938.63 35288008.72 2441342.049 2465668.083 24934772.86 10510101.17 16641604.52 7092987.77 7415582.273 5850792.641 22177131.99 30570345.6 4938504.778 22812707.89 74212260.98 29603307.12 5882373.322 13690275.42 6761462.151 28906449.29 11671654.05 6236092.281 2523213.939 2337691.019 0 0 2375093.188 3324685.06 3610312.007 3303490.917 3692880.444 3888396.686 6917481.842 12636891.25 19930120.03 9911099.576 9690267.925 93108596.1 4446059.31 16857131.42 4860649.969 5645843.492 11836782.97 7051062.263 5629047.362 39749042.7 47034134.46 41082413.88 6767956.707 4589325.509 3712615.642 3678687.853 44008806.2 12125602.73 15886514.88 22232315.09 8722153.068 28633658.92 34880817.45 8353903.649 34146896.23 51354352.2 6723668.433 386133460.6 12278802.97 6242133.491 8051132.265 11060961.24 15472810.69 25057313.97 4550093.891 4453241.587 3220622.001 3227074.623 3273346.676 0 0 0 0 0 2305157.242 10628194.83 319352123.3 0 6913969.357 0 0 103226881.2 0 3752073.42 7380188.156 9534196.863 19198077.09 28201241.55 6694871.461 8262993.096 12716935.92 18009834.08 0 0 25030866.59 41528753.05 104414150.7 24881687.16 9020634.903 10394576.59 135094554.4 90611613.49 8877247.514 31854975.64 99848443.72 0 77896633.58 716057.3713 1420774.32 1565085.816 0 3639085.365 0 0 0 0 0 0 0 0 0 0 0 6305146.438 9068377.119 9405879.276 53091965.41 16828350.65 0 103373502.1 136571600.9 186746599.6 0 9120373.311 0 5746983.545 0 62552333.94 0 0 0 10860661.96 55548684.91 11678705.01 17940162.34 79559355.54 31525871.79 71489012.89 40810369.59 78701510.14 42421510.76 25171897.01 153679669.9 35345456.57 5769692.831 9278994.075 0 0 0 0 0 0 0 217.0818_21.8 C03738 gamma-L-Glutamyl-D-alanine;L-gamma-Glutamyl-D-alanine M-H Unique NA 217.0818 21.8 2 217.087_26.2 3243823.613 1579454.279 3663808.752 3573536.278 2291057.43 2316358.702 1878749.639 1892459.84 2010668.934 4380739.394 4420512.263 4125542.13 3353621.853 3743609.81 1521269.468 2074962.155 969216.4562 883588.1695 1888457.883 4081990.678 5596151.49 2091200.455 1729258.65 2136684.176 2273223.824 2170165.068 1284356.614 6088054.714 2778480.765 1931581.352 2116753.244 2689358.88 1244898.901 919873.2713 1837960.054 3196234.707 4650503.841 2160490.292 2048206.802 1881508.21 2262346.483 1638675.837 3520101.635 3076076.358 2173830.824 2468002.543 3499020.116 3430724.43 1313574.397 1194256.077 3623273.853 3882469.309 1548924.638 1550403.639 2261976.572 2584754.19 3009931.775 2067398.633 1919363.18 7738741.346 2249738.724 2320290.889 2247909.811 2424583.68 2307491.692 1967232.88 2942975.656 3736071.57 3898184.967 3516795.314 1174028.851 1774255.374 2146723.084 1750974.81 2695706.483 3259982.665 555122.2754 3154341.889 2594961.805 1701629.305 2377570.917 2498733.488 3539195.506 3228059.767 1629715.84 2677230.412 2726416.673 1581725.775 2957455.174 3108614.265 1627265.928 2552700.808 2577962.605 2510065.933 3552597.062 3668911.469 762001.9722 1354764.448 3404242.53 3391132.208 1689392.66 1659933.717 2558551.191 1903005.911 2482382.705 1618753.15 2247305.623 1757809.581 2911786.902 4667097.552 1555902.99 5157795.61 2002818.544 3202799.088 1948981.076 1813796.687 1614189.004 2840576.499 2788941.045 2323655.553 1790612.322 1718393.692 3958577.502 2636907.101 3600359.764 2162791.483 2319600.945 1227788.413 2501959.898 1967028.532 2562095.887 1804270.716 2376671.1 1918119.968 4170898.95 2389354.188 5261801.271 3270479.76 5619765.362 1760438.828 2332194.621 2319419.502 3407478.585 2870839.405 1200868.183 1085179.933 3461288.768 4029181.157 1528098.466 1405020.111 1843787.312 1420845.954 1609911.984 1895958.754 3035957.863 1697951.051 1629254.002 2316800.179 1933529.984 3682382.563 2410517.714 4731895.843 2390677.793 1762686.094 2784536.372 1817994.74 2023226.369 1332424.7 1472553.244 1794432.282 1668245.652 3759011.98 1780476.547 4287570.712 4891358.69 3099392.06 2664806.082 2067539.373 2436047.031 4714151.034 5063577.357 3699784.08 1640465.97 5023917.122 2293100.79 2125322.103 1872318.509 3054381.864 3763286.42 1634230.134 3294624.174 217.087_26.2 C08744;C08979;C09006 Dihydroeuparin;6-Hydroxytremetone;Toxol;Eupatoriochromene;1-(7-Hydroxy-22-dimethyl-2H-1-benzopyran-6-yl)-ethanone M-H;M-H;M-H Multiple NA;NA;NA 217.087 26.2 3;3;3 217.107_138.4 1998349.222 1019589.595 306126.0137 423939.7633 711502.7811 916532.4318 874543.0396 689174.787 693845.8027 723279.8183 232411.9457 388209.1891 791300.4427 910917.6553 658833.0356 577956.3351 806130.795 722997.7439 740468.2248 293697.583 472186.5029 523046.9038 430082.4185 236070.3361 425915.2647 390106.7585 432103.2577 741498.0049 597500.1 344530.291 407068.2311 663427.3447 308943.0822 599639.0625 555127.1748 578826.5752 617318.3422 528824.1611 363696.6496 860903.7228 462319.5337 243746.8784 777916.7329 319286.2205 614769.3792 544843.7108 413090.3123 624054.3095 513720.0667 494607.6243 542322.9856 686932.6561 470356.6553 351297.1906 590374.206 723851.9628 274036.4857 858577.2858 857016.8942 776180.9534 268884.9835 1003587.248 805281.8049 1211642.882 554043.8203 1306139.486 538445.5074 733618.962 1029445.299 990756.117 234841.18 592954.3149 779667.4776 334010.2433 615729.2463 615474.9395 622792.5628 210899.9236 916591.6049 921788.8637 504073.6264 707486.683 329538.5526 352074.4294 604572.4309 500645.932 288505.8259 324096.6364 476914.4709 402952.2838 471575.2735 784377.2891 524801.0301 352350.8362 149421.4916 498112.2022 514277.336 736876.0817 848598.8599 465992.6203 314128.6542 256666.7754 792465.2536 1055861.584 134053.4573 1204294.411 894879.957 591901.6623 665386.925 0 883068.3152 1172220.838 506210.0659 452093.8253 914139.2141 1094453.121 1009248.188 237519.5943 390136.4329 454830.3253 1047395.119 694436.9918 762175.6507 469188.0537 779855.4467 1016649.355 428062.4468 307779.8448 445936.3536 510284.0817 517945.9121 259551.8626 356913.4462 324749.2877 553495.9175 365176.0957 627247.8514 241956.8746 635260.9298 446735.443 247690.9999 314383.7713 677374.6531 658893.2257 365174.7091 778820.2285 509496.783 533538.8234 590223.8419 635065.8575 813373.6812 667888.1638 648813.305 643217.4259 593798.3461 480522.168 385116.9376 950725.196 239356.66 589772.3753 690585.767 480579.3223 1018250.395 458751.6182 722725.8919 517855.4702 642478.0903 846782.2124 1101373.216 678654.1487 750829.5591 314678.1794 1217699.285 536793.211 751907.6258 274349.2571 725692.6727 21314.26653 651536.5245 742705.257 589541.1363 807456.8989 571542.7712 317534.322 454648.3056 536788.754 436065.8129 515478.3227 715236.5795 444207.6808 0 217.107_138.4 C14664;C15269;C15676;C17486 11beta16alpha17alpha21-Tetrahydroxy-9alpha-fluoropregn-4-ene-320-dione 1617-acetonide;9-Fluoro-11beta1721-trihydroxy-2alpha-methylpregn-4-ene-320-dione 21-acetate;9-Fluoro-2alpha-methylcortisol 21-acetate;HC-toxin;Coryneine M-2H;M-2H;M-2H;M+Na-2H Multiple NA;NA;NA;NA 217.107 138.4 4;4;4;4 217.1403_20.8 0 0 0 0 0 0 0 0 95550.86985 0 0 707043.9374 3905083.655 0 39102.01911 44024.38326 257091.9064 0 0 0 0 0 408429.0023 421094.125 0 0 0 0 0 0 0 0 98226.84409 411928.1714 0 103371.6153 507388.583 416729.4852 0 37713.35365 0 140437.1801 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 971718.4706 0 0 0 0 0 0 0 146897.8028 625916.4005 224647.4464 0 0 0 0 213245.7525 0 104716.1959 96592.05655 0 111574.0035 129123.6904 0 165652.5996 304696.5585 0 3580324.584 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3188722.262 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 83501.73974 674267.6487 0 0 0 1031479.437 641168.9004 0 0 798303.4678 0 462189.8798 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 786874.9413 1158167.821 0 0 0 0 0 204995.0776 0 0 0 0 162857.0283 0 0 408391.3531 0 0 0 319410.8357 0 0 758108.1042 0 0 0 0 0 0 0 0 0 0 217.1403_20.8 - - - - - 217.1403 20.8 4 217.1434_118.4 405273.1818 201649.878 137735.0466 188030.5569 0 73196.07812 0 0 77560.1262 0 183310.0996 0 0 215577.6194 228465.8807 277485.0532 0 71729.88931 0 0 0 0 0 0 64110.45023 0 0 0 154083.564 135967.3131 164387.2975 0 0 41976.73813 0 0 0 0 0 181429.6903 0 177114.4731 0 213000.809 0 0 120553.0368 102929.4444 74425.26886 0 108107.2542 102587.2135 0 0 0 0 0 115656.3497 0 0 0 0 304862.3117 473447.3316 246150.1368 0 0 0 0 0 0 0 0 0 0 0 162680.6033 193728.423 105582.3054 195979.1467 0 109309.4172 0 85823.19192 0 0 0 0 0 0 0 0 0 75129.4683 129330.2568 99951.88196 0 49513.30442 0 76663.63344 0 0 0 142471.0339 0 0 0 0 106989.6658 0 263825.8346 232266.1884 0 230200.1847 0 0 0 0 0 0 0 0 164852.2801 0 0 0 0 0 0 0 0 0 0 0 0 173192.0714 0 0 0 0 137373.7398 216376.6161 0 0 72578.84238 87143.53131 0 91543.23605 139352.483 201711.4162 0 0 147567.5224 0 0 0 284437.4021 0 223185.1354 0 0 0 0 0 0 0 113020.0903 0 0 95359.19771 269325.709 280536.1675 0 0 0 0 0 147245.45 0 0 0 0 0 327866.3815 0 0 0 39179.41376 145654.1075 84331.40708 0 217.1434_118.4 - - - - - 217.1434 118.4 4 217.8821_32.6 726398.4526 0 0 0 0 0 1727144.708 1154061.645 325930.3817 450337.3746 928631.4654 707336.9443 1542846.727 1002590.785 912303.5431 816521.4367 1176775.901 878274.836 1434162.786 898018.7924 1368622.349 863670.2944 1195748.642 1601658.847 927033.2698 890189.9857 963785.6999 1320279.302 1570587.163 1196055.535 1483761.097 964679.4452 1149924.09 807664.5953 0 1262596.693 1186425.77 899336.6494 1389242.221 1586240.603 1163128.645 1060178.178 961198.1631 1042379.521 989344.3116 2270802.838 0 0 0 0 0 0 1219427.715 818437.1796 0 1091422.059 1184858.409 0 0 1462603.407 789645.3357 956750.0211 1309708.879 850133.8632 1088952.295 773014.3305 855198.1207 1194562.193 1105831.577 2375373.018 734147.4693 931990.7556 1028922.193 998413.1009 1079986.692 751420.7431 1552074.124 884331.3454 969375.3446 853109.048 1838475.71 902752.8999 1481959.251 1608912.39 768573.1297 433905.9244 1308951.93 832281.8677 1072443.064 957347.8069 1535132.773 985483.786 977010.7458 952990.5474 4001175.399 0 0 553280.709 0 0 612528.1249 473690.4991 1028144.309 726437.9805 0 0 0 1235550.312 1554773.647 1682307.94 1194007.988 1266222.171 0 1615719.235 3264525.878 1119160.962 0 1035182.142 2136590.985 1128555.538 768487.1463 762573.15 791798.9977 0 1247521.214 961606.9004 1910703.249 912239.3035 0 1205434.251 0 1985016.254 0 0 2500651.656 1026038.107 879944.8659 1438572.383 464788.3668 1128756.043 695966.2661 714784.5746 0 0 0 0 0 0 1404967.446 0 0 0 594721.3036 0 1615150.89 0 1284545.395 1210994.55 1913156.312 0 0 871394.0779 0 622229.5253 524058.8185 2633836.177 1063596.188 727705.6049 773226.0354 923034.2901 1241732.469 0 769489.1901 1277513.343 0 0 0 740509.6756 0 894639.0299 0 1222564.917 1412657.411 0 0 906442.91 1042429.037 1197035.135 0 0 0 217.8821_32.6 - - - - - 217.8821 32.6 4 217.9368_28.8 0 0 0 821105.0736 1558608.757 1651202.74 874037.8652 2160461.773 1524385.496 1038667.641 2602759.41 1602571.718 1335607.864 1116279.873 1058034.135 1108562.001 1449397.178 2702225.511 2073454.076 1450248.972 2572187.258 1757989.7 3406505.689 981680.5571 1024402.982 1998983.293 5474837.367 718635.769 695329.0716 2604338.8 1587478.897 824466.6923 2437842.246 1750509.983 3422605.223 861241.658 3499726.702 1717817.536 566947.93 2167891.337 2574892.307 1367860.497 972750.5068 754504.3253 1486880.834 963679.8475 0 0 0 0 0 0 3326571.255 564515.192 1287475.195 4226401.606 2320981.546 1870923.899 0 2129260.406 1678851.125 1637250.244 1880246.231 1866881.123 379531.6744 1005977.015 2148137.134 1148873.967 482835.4924 3577834.504 1116489.995 3624283.146 878937.593 0 1591647.511 1230666.836 711424.6062 2006115.225 1196669.526 2988316.417 1659955.535 1931358.396 1273581.627 1981284.639 1695868.641 1884567.383 2513660.585 1615317.268 2350243.422 793748.9674 1771652.415 2281058.672 1648277.527 1323723.094 0 0 0 2119418.752 0 0 1968118.511 0 1241533.568 1495734.204 3592102.224 798426.6966 1423962.522 3380369.561 2550315.461 1149090.826 1884384.315 2639823.405 1451069.511 3339680.859 2080386.225 1331317.38 2487761.732 2100131.891 1681969.832 1640137.279 2264469.409 2051824.001 2529623.478 1609987.48 1269300.546 488115.5583 353177.8403 1964341.028 1929273.788 3227850.542 1521512.943 1842087.604 1122389.61 672996.1781 795905.9422 1494913.9 2127375.597 1143324.375 1373426.287 2196158.961 1240495.296 1326325.985 0 0 0 0 0 0 3706858.375 1938722.077 1518317.539 2021325.119 1085496.208 1736426.684 1729226.303 1925267.955 1410635.001 1158931.42 2866277.657 1370788.717 1384191.73 1733353.934 1595969.867 1310402.71 1140884.521 2141526.497 5770922.552 1908378.155 1837003.833 1320853.089 1748923.153 1170436.336 2794022.947 987202.2831 1348911.205 1380983.377 1740207.392 1067591.795 3692255.586 1407476.897 1335523.68 1187547.437 1440693.433 1961857.014 1141509.534 1055557.202 987202.2831 0 0 0 0 217.9368_28.8 C11744 Salvarsan;Arsphenamine M-2H Unique NA 217.9368 28.8 4 218.032_22.7 25489987.01 11107769.8 26026193.08 27243675.28 25282771.82 25470889.29 18282157.86 20967245.83 20541736.24 36450734.39 35579448.92 33911542.87 22446245.86 30755579.14 16185140 25218267.36 14166256.55 12722134.34 23514066.79 29277851.05 41983673.76 23168763.35 22625135.13 23919033.16 25844171.26 23869575.07 14651886.96 44985808.08 25629688.29 22624196.59 24457499.87 25902701.54 13927572.2 15433445.25 21332066.5 32979059.86 41992869.06 24422496.2 21471242.16 19873779.95 23140633.19 21348907.41 28595876.84 26945131.96 23069138.13 24024831.34 25435555.23 27763526.29 12103121.49 10451840.3 26257016.46 27287668.44 17065487.67 16937069.42 27884507.83 25635422.62 28241282.21 23852917.09 17784056 54903633.99 21843333.14 22466810.61 24888006.39 23385615.72 25604807.28 19654295.17 25601177.72 31058083.04 31468466.66 30838888.16 17102761.79 18667990.49 16881191.38 14841375.1 25505137.52 32588289.64 12753699.01 24973092.96 22063895.24 18279243.45 25067769.83 23740281.83 31747390.76 28895399.12 18897866.6 33136378.85 27719346.94 16904228.74 24898324.4 34878275.5 18909346.12 25074746.62 26381478.53 25126277.28 23205989.99 23320402.16 12129014.85 13009124.32 24667313.37 27152464.5 17151016.06 16031732.43 27672274.27 14368058.64 18383005.31 19617169.7 26394947.98 18898689.88 30679240.16 21855106.47 5777413.06 35912679.32 22993794.04 38807286.01 20140731.98 20904086.8 19293531.94 31338194.32 27899171.2 25537559.39 18325347.22 16340045.07 32042823.43 15740608.38 20699994.45 26985920.12 25201114.33 16278465.68 31250626.94 27027485.89 32133561.6 20514656.47 24823076.22 23405901.41 42840501.51 26311025.37 35550647.27 29064575.78 39185091.91 21283517.48 21792956.95 23301386.52 26689489.7 25956328.54 13844426.79 11660818.63 26809499.53 25078443.5 17140383.58 14948975.26 20471348.19 16029647.33 17963950.37 18551401.98 29484239.31 21886191.74 18357404.67 19116231.71 21767365.63 31748995.07 26800538.61 39304344.8 27060899.98 22924249.83 28498762.26 23741033.71 18193334.14 14172408.11 14320863.69 20987805.26 23062923.13 31258412.91 19066888.35 33365351.89 37208361.31 31669123.5 26907708.91 27068528.11 19122394.77 34395393.85 36980199.51 30856062.81 19399080.27 35940869.67 30130383.54 22295063.23 22301120.6 26345698.17 22893994.03 12540023.11 29824175.29 218.032_22.7 C11434 2-C-Methyl-D-erythritol 4-phosphate M_[+2] Unique NA 218.032 22.7 2 218.0504_22.1 0 0 0 0 846841.1409 0 0 0 0 994102.4926 1324817.054 4100489.759 3203148.332 4281635.617 0 0 0 0 0 0 396694.6035 0 1532545.552 1057279.954 5073866.949 4165064.455 47003188.12 3123413.324 0 1945857.717 860685.2548 0 0 1718984.696 0 4172071.557 3659442.169 1802947.919 0 0 0 0 0 0 5762702.449 7456869.431 0 0 0 0 0 0 405210.513 0 2071002.078 0 0 4146840.717 0 9213866.489 1706096.737 899721.1005 778261.527 3941179.811 15114686.09 2495160.935 522796.1456 2123237.748 4670683.11 3734010.614 1499673.398 0 0 0 4703472.23 0 0 440778.8955 0 6204581.378 1862683.205 4907453.072 588106.1781 4061540.186 0 6788758.403 1257424.769 2062080.412 1085209.187 2007225.198 0 4979887.178 1982480.796 1483327.808 0 0 0 0 0 0 733190.0801 697510.6958 1139487.109 716892.9174 1234257.277 0 804880.0546 1168199.277 858079.9962 78284629.2 568755.2945 824709.4995 705887.4044 680937.7309 742326.1131 0 990295.3423 841759.9078 639994.138 1044994.654 769975.6257 845820.5213 760708.6388 1065320.3 866421.1006 838519.4063 917660.8149 728164.1592 1365385.393 836526.6142 838817.613 1200410.379 1266736.28 937520.0457 1366738.526 641512.4392 857742.538 700771.4309 772942.7566 717928.3912 917691.9903 797158.984 0 0 0 0 0 0 0 0 0 0 0 710663.6432 3259875.34 1062769.839 0 7069070.214 6101213.299 708780.4463 3672923.183 1357269.643 0 0 9436621.349 3503616.119 0 0 0 0 2496025.344 25461638.28 0 2588075.794 0 1190711.85 1407763.001 2589231.064 0 714373.1083 0 0 5619045.072 0 7771573.231 0 4026838.189 0 0 0 0 218.0504_22.1 C07559 Chlorphentermine M+Cl Unique NA 218.0504 22.1 2 218.0657_20.9 0 0 0 0 636665.2114 0 0 244632.1886 318079.3664 290542.6657 281168.2001 1298175.145 306690.5779 571038.7188 361207.4446 480165.2924 454354.2491 0 315398.7442 92368.46261 761065.6976 0 1096758.827 86003.63732 225002.6625 871442.4966 0 0 79923.89671 0 0 0 229180.5991 0 0 983191.1451 150986.417 0 0 153882.9875 0 0 164948.4046 109317.2287 249572.0036 273746.9088 0 0 0 0 0 0 376858.9832 0 0 224300.2994 385639.3296 0 0 0 0 0 448478.0437 1056062.196 74599.84622 0 0 59550.52927 150522.8645 138540.0905 0 0 0 0 0 411013.7265 0 0 0 0 0 0 0 0 186228.3216 2058898.982 0 0 716612.8371 305340.0921 0 327644.1253 353706.0857 843929.3541 0 0 0 0 288175.1984 0 0 83583.24814 0 0 1307150.014 0 794122.7483 0 599455.0187 242907.6074 257844.151 265857.313 338434.782 121318.5967 353570.4235 0 0 0 328034.374 509714.3 0 0 0 0 1182138.834 211525.3374 0 184152.5403 748425.2391 476875.0757 342895.5549 899993.546 1215282.664 0 70762.11893 0 0 0 548821.2504 0 192128.3714 141034.1893 0 0 0 0 0 0 0 232574.4269 883842.5704 0 259024.4291 0 90771.66717 875852.5786 0 0 706237.0094 461937.8048 588757.667 393642.7247 164104.5701 293554.6767 102495.6157 949110.168 295937.6963 0 262068.4889 740355.4883 574529.9516 0 245685.5367 298219.6155 627928.9085 158332.0307 651594.1507 1289813.605 119162.0171 167067.1767 131876.5027 119068.2844 239194.4486 763403.282 167427.7813 178805.0418 374671.6872 397333.9081 0 0 161835.3396 218.0657_20.9 C01118;C01118 N-Acetyl-D-mannosaminolactone;O-Succinyl-L-homoserine;O4-Succinyl-L-homoserine;O-Succinylhomoserine M-H;M-H Multiple NA;NA 218.0657 20.9 1;1 218.079_20.7 0 0 0 0 0 0 0 0 0 0 0 290524.7937 2423071.265 0 0 0 222151.503 0 0 0 0 0 0 150536.5733 0 0 0 0 56586.21151 0 0 0 0 0 0 0 356447.0313 798635.294 0 53763.97034 0 399329.6596 39166.32104 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 738079.4269 0 0 0 0 0 0 0 70628.60471 130317.5267 89915.77776 0 0 0 0 75459.47994 0 0 692125.3822 0 0 619901.871 0 272682.1172 97463.72217 0 2439836.599 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2381030.544 0 0 0 0 497543.1785 0 0 0 0 310117.67 0 0 0 0 0 0 0 0 608338.5169 600775.3356 0 0 0 672620.0646 505901.8152 0 0 648082.6432 0 274055.7293 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202767.53 0 0 377802.2583 390629.4725 500245.7932 0 0 0 0 0 0 0 0 0 0 0 0 0 277153.6035 0 1496221.224 0 0 257030.8935 216695.705 367255.2001 215780.968 0 0 0 0 0 0 0 0 0 218.079_20.7 C03738 gamma-L-Glutamyl-D-alanine;L-gamma-Glutamyl-D-alanine M_[-0] Unique NA 218.079 20.7 2 218.0851_21.5 0 0 0 0 0 0 0 1049982.002 1590468.347 0 491985.7809 6135449.324 35068645.58 409532.6392 1249896.754 1195568.936 3767566.397 1171078.232 657082.9179 1061623.57 721529.7377 319882.8625 5146457.033 2956384.198 0 0 1963721.549 793912.4054 1356770.503 613374.9368 1163595.065 511384.381 1739049.249 2734465.858 0 1574604.426 6459148.306 2513836.595 415918.4601 1060525.347 493124.8835 2398371.174 845472.2187 555184.1524 0 152585.8933 0 0 0 0 0 0 0 0 1055765.592 789606.7248 1301458.621 1178940.934 984133.2546 12715496.58 812297.007 1540159.882 0 0 947088.8024 894563.6788 517942.1205 2623406.745 3151835.985 3180814.685 762162.9228 0 0 0 2975920.532 934921.6324 1009495.726 1318676.643 905656.3883 1812446.125 2025900.421 618514.6031 2282976.353 3402545.437 530381.8722 33842444.56 889606.4368 834532.2461 899710.9981 851631.5895 999133.8143 1486142.699 437543.2203 0 0 0 0 0 0 0 0 0 0 206539.6313 30140615.78 0 155989.719 0 0 9033237.374 0 0 378478.2907 363191.1817 778207.6683 1383910.368 358090.2752 252541.1136 541306.8553 1121367.582 0 0 1037429.486 2914779.593 7957997.095 1166572.928 153866.3492 406526.9984 11423626.48 9007755.579 449205.1371 1913380.46 9061417.753 0 6297870.743 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 822187.7657 0 0 2631815.482 1053551.613 0 8780033.098 11684864.92 17774129.33 0 291296.7844 0 0 0 4411189.55 0 0 0 862158.0732 3905544.616 404824.9403 635285.8797 6712974.757 2268381.625 5639472.679 2584353.537 5301357.684 2846564.996 789614.4356 13089718.51 1451290.76 603946.7661 421910.4914 0 0 0 0 0 0 0 218.0851_21.5 C03738 gamma-L-Glutamyl-D-alanine;L-gamma-Glutamyl-D-alanine M_[-0] Unique NA 218.0851 21.5 2 218.1022_21.9 401087.3277 0 1083782.48 2270502.199 907904.1859 792844.6276 0 0 330456.5725 90768.21442 88053.68534 288969.2228 0 19208.81677 206083.2796 168673.5094 76017.78419 0 0 44195.72249 0 0 0 166718.2107 744359.8843 717300.4568 0 219785.5299 160938.7563 249428.4929 0 468504.459 219396.9465 106722.3505 0 290641.9365 218488.0919 0 102556.4776 360963.2599 196190.4886 284514.8632 366237.7178 116569.7797 725726.6291 753357.9383 2108154.197 1922937.404 0 966217.8152 0 2315717.707 1008177.19 443862.6774 375542.9089 0 0 0 0 521113.8735 0 0 0 0 424826.3577 0 545579.1474 279454.5892 106866.0219 600560.7064 0 0 493296.0403 807246.9523 0 0 0 58261.49389 0 0 196413.2668 149271.3479 56381.53799 136244.3391 152156.9338 1637953.801 132898.6724 0 0 0 453244.1916 268795.1875 930805.0291 1525839.503 0 0 0 0 527142.1875 428916.7401 351380.6001 474755.0853 595603.7541 271633.3687 0 0 0 208809.15 314964.7415 636137.6175 287122.1182 230166.1583 0 0 0 0 0 0 0 221368.1999 455771.7342 514813.2048 0 0 3287987.88 439695.4416 191278.2031 356573.1422 362605.5137 563352.87 0 0 0 0 490230.8971 142036.3831 159988.9322 324017.9395 0 166810.2259 756169.0979 680963.8642 544382.8785 0 0 0 1016319.284 965356.1356 511898.548 610356.5147 0 0 205802.9889 0 191709.05 0 0 0 268405.5309 0 0 304636.904 262040.6715 131218.8729 582290.5763 163241.2745 0 800019.8701 730723.7953 0 0 0 222442.2712 291476.4578 471766.2409 0 0 0 0 0 1082527.104 138546.4905 0 191016.0592 0 1192585.819 1202991.561 713536.7238 1856720.853 720809.5625 1344163.572 218.1022_21.9 C00864 Pantothenate;Pantothenic acid;(R)-Pantothenate M-H Unique InChIKey=GHOKWGTUZJEAQD-UHFFFAOYSA-N 218.1022 21.9 1 218.8729_26 59365977.99 28262044.59 46891572 48909046.6 87675400.76 85614618.29 80270189.68 92542005.22 82906905.88 98307594.7 85682407.2 71462829.32 78295826.21 88916757 68013220.29 79414541.01 74385294.88 66233530.24 86609687.28 71876602.86 78658288.16 106411581.2 59258899.11 86647452.22 88878941.57 83368910.22 67793106.4 83193641.2 89343075.07 83714319.86 88789268.67 81616271.74 76880227.33 85002163.78 97489446.61 74064319.04 79815718.59 91585520.16 77040536.32 82525818.7 106406237.6 91156026.16 90497003.72 93571382.03 82643678.6 84116550.69 46329391.04 52446148.9 44976663.97 35870738.64 45545651.73 48407723.13 68544528.22 69909315.12 88996937.64 85435576.45 92060422.17 77996016.15 98731693.69 88831853.89 75306219.51 84803448.04 94583902.98 81913510.57 85546100.36 72922928.69 89560873.66 72471288.02 81342793.98 82713210.93 85875864.56 101276292.3 66547661.4 63170807.41 88981993.72 92488789.43 76930139.26 76316716.42 75109614.79 75321562.22 89042185.11 88585529.3 82398911.97 95552780.24 89004604.48 92720405 84206525.57 89794860.18 82524719.58 92649879.26 85543993.65 86896331.98 78117133.37 79367011.18 45454369.35 44336965.46 33510069.12 33475551.52 48742382.96 50902587.62 69203066.55 65028892.55 85356510.4 81562705.77 78722916.3 92123647.18 91190738.88 105906490.5 101500637.2 73240179.68 84786510.45 69616932.15 97391681.53 80387961.45 68086914.15 76154638.6 89337243.32 88775285.3 85248945.63 86751155.31 67567302.87 63258340.35 83234723.99 79853680.77 69610059.73 78854430.91 83892468.01 86169975.5 95335919.72 74293957.66 98324956.11 73266518.2 80896621.85 80400400.8 101397721.8 84231955.45 90613591.54 87258179.59 97060353.34 95641171.35 76700725.05 74081579.41 48334054.95 45642225.59 34707974.21 42257367.99 55611414.53 54611129.54 69908520.36 63341120.71 91241417.33 76440307.54 70714517.46 74765963.65 84609762.97 88858878.14 89688594.4 76891173.22 70346907.13 84073525.17 110066472.2 106388104.8 94064505.55 86643173.72 84795709.49 81993578.03 75572364.05 62809497.43 62723252.19 89420547.62 71912593.08 77119619.79 61961837.2 79482020.88 92262802.68 95933680.2 86629267.34 72197920.54 79115590.1 79572075.29 84504911.71 88549899.62 89210650.12 86293400.57 102334481.8 78983722.77 76315930.4 52771483.28 52033762.07 41201089.17 81670349.57 218.8729_26 C11128 245-Tribromo-1-(4-chlorobenzoyl)imidazole M-2H Unique NA 218.8729 26 4 218.9332_29 0 688543.8089 1299996.217 615631.6514 4749516.391 4639112.657 2002365.597 2296695.418 3492794.235 5262208.855 3662998.073 3172793.278 2682985.328 3805813.396 1992409.021 3362706.56 2137572.757 1725759.129 2437401.492 2288737.683 2653775.556 5287889.631 1942567.98 2475077.495 4375087.664 4518441.651 2815216.151 2280155.136 4128837.34 3992738.212 3853147.72 2958600.617 4407803.729 2978815.136 3719578.945 3809370.694 2988757.406 3740339.281 2714737.582 3084232.806 3039495.079 4643892.523 4592541.544 4360598.162 5343340.615 5264347.027 207091.3713 1133276.278 607171.3294 781852.3435 2194970.421 1944064.479 1936454.625 2011245.78 4372521.56 1601270.333 2565921.129 2980289.219 2590198.158 2356130.935 1333690.112 2092334.325 4173008.273 2710643.871 3221322.245 2305100.148 2455006.767 2368683.084 2997643.077 3011833.014 2529089.414 3576295.507 2161381.801 1566949.86 3180747.521 4433795.251 3346188.007 2120258.948 3434441.306 4769841.83 2138105.107 2833565.299 4882738.592 6794238.18 3467113.333 4444462.446 4124621.191 4522866.175 3136292.755 5654753.087 3390084.493 3349759.472 4747539.08 4477652.657 2274585.363 591312.1271 1083049.607 1077313.562 576314.5217 1962039.788 1656595.564 1437279.658 5146538.69 2145462.322 3833805.09 3496544.852 3572189.409 3672817.362 3647615.386 2949817.334 3262351.384 1709664.316 7084467.87 2905933.743 2564168.323 2823628.793 2829846.555 3057955.21 3904212.434 4018707.139 1198029.249 1241366.552 3762626.441 3343488.754 2377798.348 4112169.616 3498309.26 3865393.189 6354984.822 3780288.877 5727509.45 3430341.378 4221074.935 3468478.488 4123324.246 3390259.266 2429565.282 3016596.71 3746570.032 3746861.364 3819547.212 3084433.252 515839.8236 725406.8966 660237.4099 918835.9566 826038.7403 893921.4623 2604853.443 1327754.442 4229182.87 1727240.808 2057773.099 1913960.245 3464508.522 5269035.668 3344327.908 3859053.656 2632991.411 4284227.065 5269014.835 5028543.16 5440793.281 4636172.123 3805690.69 3999270.889 2432295.884 1336213.098 1316123.968 4580014.91 3605103.04 3686084.85 1684968.074 3860967.477 4487803.027 4481366.069 3619313.72 3385747.613 4656141.105 3477301.102 4862042.135 3587340.404 3133590.669 2373061.031 3566487.857 3327050.434 3541170.107 924439.2921 886160.0122 1192201.328 971851.318 218.9332_29 C01874 2-Iodophenol M-H Unique NA 218.9332 29 3 218.9489_136.5 16108376.24 6407998.906 7478855.843 6752111.601 15077176.7 16611388.75 7768639.417 16134687.48 22591934.8 15553035.47 22774793.9 22410285.45 22791958.69 16120940.41 0 22352538.86 22525856.61 23634449.89 15921446.54 23564212.95 15819976.92 22073706.98 9083245.89 15749134.05 21819780.43 21106691.18 22820061.6 14420132.08 21890385.16 14201644.96 22096886.11 0 15477880.22 15131820.91 15101916.14 17589075.32 22451608.28 21991373.41 22934312.94 22134873.12 22630352.7 20665276.23 20059164.92 20622439.51 20748571.89 20737113.13 12661245.12 12471781.14 7042731.673 16056292.63 10098825.93 14897233.97 19482355.79 20756023.67 22561860.57 26397812.54 26085016.95 26975310.25 27490021.92 18989411.64 19344043.31 27702685.5 26167866.92 6897176.528 7248606.736 20100096.34 20311675.98 14678623.27 21058589.55 21338704.12 7792865.09 20636106.92 14323740.67 21002505.55 13645828.97 19909487.58 20123831.33 20736429.52 20543795.79 19466623.64 19864183.15 19777618.92 20297066.32 19578077.43 13473250.19 19317110.35 14011557.27 20004868.23 20333833.67 20105189.5 20372376.9 0 19203754.39 18890894.33 8630811.591 7152780.412 6958738.879 6607730.779 13271426.96 9881671.334 11995361.73 18163635.57 19303416.48 15090358.47 15252286.04 22629747.12 15840052.26 23895291.6 1586292.58 22401123.12 22447590.36 15477493.73 22411060.53 14881581.4 22619678.59 15509153.09 9860233.414 16065992.37 22011657.95 23176445.24 23130857.59 9146238.401 23037382.59 15604107.46 14797687.15 15028426.24 8194141.839 15085736.87 14454196.48 14387708.38 15119214.29 21452120.62 15167483.15 14614763.18 14408071.37 21188008.86 15827551.75 16518267.46 20994347.38 14906234.18 14117302.97 20669016.69 13168475.56 5581452.614 9098182.077 6138154.12 12444938.56 12709796.83 5692672.047 12052745.56 12369916.71 7371609.535 7451704.284 15176791.44 16378050.87 22288642.69 20522511.16 7204833.214 8115896.08 7997446.323 23161972.08 22884783.37 15362036.85 22534231.24 22824323.18 22529609.65 22850525.51 7556129.668 8468656.814 21478069.43 17581030.37 22020336.74 21874267.37 23119366.1 14601344.87 21532691.56 21750706.6 14241459.12 15165280.24 15686381.32 21344948.5 21702310.44 21353193.78 21137613.88 21906831.76 21315401.79 21083849.13 10004292.57 9240906.543 9350344.083 6393289.972 218.9489_136.5 - - - - - 218.9489 136.5 4 218.9543_147.9 1157825.297 635473.9352 497171.1933 368643.2367 617615.5753 568085.3275 666683.0152 0 318586.9171 503088.9085 0 0 0 0 0 0 0 0 0 317603.958 0 0 742480.3133 634266.8458 505323.1065 380040.8942 632355.7337 0 0 387150.4748 0 643516.5744 0 0 0 377322.5748 473610.6215 425701.8926 701548.2093 612090.6378 629469.951 0 440328.7173 0 531876.0285 705015.5466 458995.2994 441474.2343 495243.504 556667.8801 446216.8176 451872.2016 403341.4709 504547.2851 315382.4754 682680.568 384050.5271 353418.1951 0 350246.6935 533174.3389 773822.0484 529122.5118 653052.3728 832610.8178 824756.7833 833882.2142 615725.2403 541781.892 853665.7409 342932.5033 510369.4152 472072.094 444370.2974 518469.7411 0 274906.1406 530586.2817 0 589160.0453 0 255588.5706 0 745403.3439 761453.8911 0 565749.3779 699959.2441 772547.6566 465950.7532 512051.5192 591095.4301 433462.249 557848.4149 494832.7518 489469.5892 629587.1218 487466.5117 290693.7265 462343.5146 662517.0948 569309.7072 243946.7791 567653.0567 0 695768.0781 707053.0235 689911.7111 570087.1138 445905.0237 0 756638.8674 345625.4955 0 0 661936.55 305282.2911 572431.1666 381053.6116 381974.4511 924479.7937 948713.8651 264851.4133 0 0 0 741522.4696 490163.7681 0 0 348063.6763 0 0 0 491673.3999 715755.8172 697736.6953 762552.9662 640944.4217 725198.725 738340.0512 666029.0504 458869.5688 608679.8984 509899.4239 459047.1281 243651.1016 346128.2617 779977.8343 745657.6636 0 767376.0416 756168.9503 718497.785 537848.9987 625297.7091 0 546809.7237 746253.2722 695797.8588 0 563156.1817 0 501201.7484 609200.5038 431859.1082 610380.8975 894955.0451 809639.5166 0 0 537004.4466 707376.6643 524989.9129 0 0 381095.0668 627661.589 0 477963.1148 590513.3595 478058.9812 542723.3412 526883.7381 0 664686.1199 492256.7949 467331.5312 437823.2352 310959.828 554605.2082 218.9543_147.9 - - - - - 218.9543 147.9 4 218.9562_25.5 0 0 0 0 0 1885943.324 0 4476826.672 2486948.044 1984586.766 3380792.438 2406095.355 11492359.23 2480489.428 4141403.022 3929141.729 4443078.138 3557170.862 3968205.557 2267677.017 3054570.223 3692484.145 6448063.569 0 1741053.594 2097980.411 902185.0903 4277952.315 2314441.482 2506177.343 1988202.233 1035878.96 5135133.005 2344223.711 3743430.853 3186029.429 2391851.43 0 0 0 0 2858660.887 4105821.516 2885387.912 0 0 1006738.909 1547839.606 0 0 0 0 0 0 0 4151920.099 1658622.72 4078745.572 4149758.401 4049629.154 0 0 0 0 0 0 0 0 0 0 2996651.86 0 0 0 0 4185683.808 2614317.916 2871770.583 3623341.493 0 2862082.747 0 4615122.972 0 0 6607387.06 2023205.959 0 0 0 2756962.767 1977612.259 0 0 0 0 0 0 0 0 0 0 2199851.772 2833514.835 4075966.859 0 0 0 0 0 3344545.387 0 1868414.817 3083135.238 2745970.708 1813659.81 2846908.648 2752618.639 0 2957806.889 0 0 0 2164492.071 6813273.4 3747333.23 0 0 3520479.665 8176463.046 3998711.13 5063372.562 3333821.408 3212165.165 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4315455.499 0 0 0 1497350.811 0 3850514.733 1964590.496 0 0 3549825.462 0 6380028.682 0 0 0 1731140.093 0 0 4246084.536 6391048.96 0 0 0 3432295.203 3668538.022 0 0 2794892.808 0 0 0 0 0 3061596.155 0 0 0 0 0 0 218.9562_25.5 - - - - - 218.9562 25.5 4 218.9622_201.6 0 3447560.321 6010668.201 5113887.978 15776707.16 12117061.29 6478665.447 12815704.02 7220376.636 154515.4701 2174933.673 0 8182124.123 3657702.07 6332519.833 3975217.174 11959580.56 8686592.278 8273649.033 5772196.899 0 2565901.647 3079280.317 13205299.83 2569588.39 3825727.132 330138.5709 9969811.979 0 6626678.791 4911094.226 6240801.342 3696102.655 3079222.888 6561678.618 7164282.138 1409803.426 939344.48 0 1380934.75 2325429.689 1546364.864 3051106.596 5319717.397 0 1046845.598 10513538.28 6360018.603 2610564.242 4644771.579 1948058.737 2233943.156 13782166.5 15608016.21 10603913.16 5398537.96 640927.3082 3781028.91 1827187.005 798117.4355 2264443.256 3502994.678 1205524.853 4743308.718 0 14076778.91 2553082.847 5342196.082 4961378.22 4298076.668 4868411.837 1796550.98 9070443.763 6132814.616 496523.4337 549638.0825 1695895.384 4603514.908 5583492.354 1375985.262 497652.4667 903001.8394 1597258.051 6210669.638 1860963.694 3446889.657 4200421.391 3210735.735 4192826.111 3409334.667 16793662.58 2157130.97 5967651.085 1985866.424 7023087.903 3187191.068 5357859.619 1805806.476 663600.9847 177287.1641 14610189.15 7597933.389 11450415.58 3304079.254 13302331.35 6841164.377 11024501.92 5813337.641 5243034.277 0 10622161.12 6529441.702 5814014.99 6780360.531 3820276.362 2622387.643 2125586.707 1463613.78 515965.8138 0 0 2942029.68 5179243.736 3039607.076 403524.8602 5992053.719 0 15185669.97 1764090.816 6792314.209 3087230.75 7132730.905 6228274.786 4275689.237 5020584.836 2990544.442 0 6863040.411 7912696.692 4358229.651 1293739.93 2495861.993 4098565.748 7592957.139 5108447.257 0 712927.8515 591527.6159 27436925.73 8451654.446 4347813.529 5376385.906 7366913.866 6994737.545 4469237.815 5295982.622 7240437.939 3020883.882 3529374.859 5206662.238 4835867.149 4844386.429 2739721.829 3156543.227 3702473.606 3254252.049 2801610.224 2139680.309 0 1737086.799 4006771.822 3878587.67 1782105.648 3341522.431 768920.7533 6234560.327 6258927.132 3301152.549 3336944.071 3599136.048 4139858.239 773796.7618 4805808.615 3349127.142 5357058.607 5557293.569 8840679.352 1845563.704 5045417.915 0 0 218.9622_201.6 C03664;C13689;C18597 24-Dichlorophenoxyacetate;24-Dichlorophenoxyacetic acid;24-D;m-Benzenesulfonium diazonium chloride;Dicamba M-H;M-H;M-H Multiple InChIKey=OVSKIKFHRZPJSS-UHFFFAOYSA-N;NA;NA 218.9622 201.6 3;3;3 218.9622_261.5 6496867.498 1148853.014 115006.6801 1307353.157 2664456.242 3439136.568 6370366.009 6205158.716 4506639.564 3841604 4460091.197 4718383.315 3219590.557 3933844.249 4321050.672 4812580.657 4500171.956 4847908.152 4127744.254 4324344.705 3190285.939 4664310.703 4788770.368 8125909.671 5009315.764 0 5102685.475 4416590.451 5236857.774 2307118.709 5291326.569 4547323.985 3073159.985 6163835.825 4632140.752 4531537.177 7721420.567 5225884.688 6549521.643 5531832.192 5721037.558 10542539.45 5745104.334 4812579.741 6520025.575 6329004.644 1334874.729 0 3751681.298 1421434.603 976488.2727 1060016.325 1275160.191 2056801.184 2505819.643 3838693.633 4034449.787 4174576.631 3555103.242 3516015.639 5035088.721 4573544.208 4269562.427 10310286.46 15692892.82 9656924.89 8220449.912 2889706.32 5495926.048 9662248.872 4554592.605 2174482.218 7930255.764 2114827.213 5235292.874 4145661.976 2353918.17 4213427.04 4615972.28 3995690.678 2844479.62 7799618.841 2543835.171 6388017.764 4823738.689 1286217.908 2767839.58 2659076.191 3463061.024 3859140.87 3491613.928 2795546.621 9388597.687 4293643.488 984302.1538 1867716.556 2525152.449 277487.4417 102806.2801 0 931105.3255 2039214.971 3178573.234 3909332.76 8334389.014 6146831.114 9797303.494 3474092.385 6140579.599 4507406.429 7811505.802 7886747.251 5435077.31 6004608.113 6854229.118 1698454.855 2671669.216 5237515.789 9015603.974 7198775.149 10245926.71 6161108.232 3476600.709 3960094.277 5292639.309 1544710.619 1703051.325 3384202.048 5694057.968 6412246.588 5478409.984 4506079.567 4160045.252 4191752.121 5557664.752 3382392.127 4270057.998 5623750.819 6743301.936 6249836.402 6879370.241 5239139.998 2053422.145 3119166.958 3605373.685 1721663.311 895414.2425 868947.117 991916.0803 1253584.787 2980794.644 471618.9163 2294083.765 3957929.021 7005046.744 7070779.037 7559264.862 2812411.176 4771058.727 5734986.42 4040791.451 2984910.255 2927279.05 2262547.287 2323655.599 2504481.006 6809437.244 4221772.045 8138688.423 6107217.663 6337563.456 3994103.589 6888088.47 9185986.673 4124724.378 5928523.033 9314792.166 5013915.297 5724644.731 6668656.101 6195002.043 4316079.377 4530619.471 6148304.694 5053481.109 7778155.78 9218399.056 2692542.056 2771616.032 2684795.367 1423718.605 218.9622_261.5 C03664;C13689;C18597 24-Dichlorophenoxyacetate;24-Dichlorophenoxyacetic acid;24-D;m-Benzenesulfonium diazonium chloride;Dicamba M-H;M-H;M-H Multiple InChIKey=OVSKIKFHRZPJSS-UHFFFAOYSA-N;NA;NA 218.9622 261.5 3;3;3 218.9811_29.8 2001575.44 11577378.23 5207242.559 4980424.966 979526.1909 968955.4379 997803.3715 1619156.434 1059829.054 551646.9297 982906.9325 824499.5889 928000.4795 1942586.026 1017129.9 1379120.533 2928161.724 896077.9379 780098.4152 1180582.845 1403809.119 2677636.175 768055.0945 4190036.297 945186.1374 775919.8976 2534315.793 1968323.665 2742816.685 321094.3884 270953.3566 865956.2171 1345784.114 726525.0296 2239288.795 2255303.89 2701546.745 2156463.427 1538288.787 2520686.653 5223835.563 883119.1656 744603.4298 403999.6818 905240.7122 877873.3092 4242756.165 4709865.655 14990391.01 11129260.49 3551651.849 3533597.036 671979.0286 2399605.978 2653602.181 7386070.449 1052019.33 833350.4912 4842722.895 1046380.366 1143451.444 0 1339078.579 816098.5547 1455827.104 394778.3068 1029176.479 284407.6642 1834618.288 723590.6904 999694.7216 2010550.932 831835.1557 3229481.618 0 3547724.476 1335602.479 4586872.252 377831.223 0 1232013.592 0 1410499.824 306768.3998 552811.1614 1518816.038 0 1708113.016 889580.8826 2290785.571 1062001.552 1371155.643 2728147.598 3097298.586 3199356.067 2770550.37 9284694.772 8753025.234 3298723.312 3073255.635 1519902.616 2194858.505 1780025.402 1233706.26 537616.1509 664425.1382 3377235.819 1503661.252 300796.9667 1056504.068 3060021.376 977923.57 4809993.2 2329724.766 0 568185.1301 1767597.703 0 0 2531488.561 0 0 151781.2336 409524.6656 6880498.863 2608654.744 2353870.423 1794503.164 753282.1174 4820527.814 564851.7352 10751531.7 1046606.869 490677.9914 376208.3811 3250921.433 1083612.002 1960186.705 1407933.344 2396988.752 0 0 2804898.932 2552628.114 7812208.648 11305576.5 3589209.731 3691136.864 5329323.835 0 2073658.562 3956345.747 1902293.129 1519277.566 322012.2168 0 0 1788478.202 832392.306 3307989.12 0 0 2211146.707 3099623.144 642820.2288 1217495.373 1280094.646 848646.6961 1337342.209 2313414.926 2171928.889 255274.9805 291933.9997 252414.9917 4123664.626 1558736.511 153380.0712 2952148.821 963183.2513 584698.9087 0 1385567.227 0 0 0 1231938.459 2364561.091 3598261.211 3371331.065 11628580.96 1100708.662 218.9811_29.8 C02496;C15556;C18819 24-Dinitrophenol;L-34-Dihydroxybutan-2-one 4-phosphate;1-Deoxy-L-glycero-tetrulose 4-phosphate;2-Hydroxy-3-oxobutyl phosphate;Cloxyfonac-sodium M+Cl;M+Cl;M-H2O-H Multiple NA;NA;NA 218.9811 29.8 4;4;4 218.9958_35 1681773.357 2420101.239 1137176.865 1585338.741 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 1791479.883 2441085.747 2586576.901 2048603.526 2457712.207 2405045.104 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 1907322.282 2358555.327 1670525.13 2592656.695 1945363.202 1483094.314 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 2578046.089 0 0 0 0 0 0 0 0 0 0 0 0 1671019.469 1693367.528 2417516.906 2523884.671 1658757.813 1851348.235 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 1373436.72 1730092.418 2676522.693 2006802.122 218.9958_35 - - - - - 218.9958 35 4 219.0326_23.4 4442685.53 1536978.033 4403578.778 4391314.08 3712442.584 4261935.932 3472605.439 5003211.607 4275574.759 5731011.001 6221002.658 6468633.15 4147306.267 6545812.1 2576807.174 4960555.939 1945197.347 1846417.24 4611438.925 5482308.672 7835950.251 3924808.683 4176220.914 4693601.54 4807453.345 4889532.004 1880751.957 7237114.863 4892680.994 3669668.628 4051071.37 4917025.045 2592223.812 2418738.349 3317222.375 5392339.835 7042390.081 3967468.643 5003386.759 4008025.431 3791256.648 3472440.211 4849018.4 4988647.932 4181324.208 4071525.319 4379538.629 4297557.873 1669988.517 1815682.265 4172588.809 3965472.763 3041830.417 4536011.232 4281429.726 5628728.924 6041502.214 3799794.336 2198552.972 8794892.922 3417461.343 4042396.38 4750794.044 3299981.379 3731083.92 2769022.425 5572832.979 5729083.613 5358308.027 6200020.114 2199180.177 3575322.081 3590409.507 3454032.246 4898872.053 6082067.662 1945709.361 5360811.538 4702753.708 2829446.835 4969571.021 4960406.396 4452907.713 4168237.433 3250401.093 6280941.309 4067168.321 2466482.113 5466718.546 5748866.355 2869679.341 4629679.401 4968516.072 5104721.934 3468170.901 3411141.893 1788638.507 1980576.911 4302765.169 4070520.747 3448780.902 3303226.843 5037835.16 1652484.358 2908500.998 3451750.675 4500525.029 2054075.537 4969389.249 4871240.655 1137542.527 6459315.982 3448470.597 6184719.321 3458627.971 4446366.492 2847698.919 4973972.062 4484614.703 5330418.938 4035629.848 3021385.166 5776170.193 2823882.299 3157559.324 5340686.013 4960087.948 2287321.617 5756563.542 5754512.041 5627571.177 4417085.354 4109166.408 4382899.819 7327524.059 5460968.982 6127731.468 5755712.594 5666550.724 4273171.675 5460298.134 4226332.654 4091529.581 4443434.653 1876546.356 1093316.576 4231718.177 4026246.009 4627822.087 3729112.162 3027631.666 3755025.799 3989196.393 3847124.067 5857218.401 3261993.342 2143822.549 2413924.871 4825082.106 6021623.069 3524558.856 6509978.192 5633316.171 3375674.721 4376673.415 4804995.074 3614000.649 3786395.399 4064885.458 3578093.949 2621204.172 5311179.603 3493329.489 4925663.454 4698246.669 5090007.341 4720081.245 4375717.212 4600275.118 5947273.96 7280655.341 4907621.117 3843019.979 5507947.02 5639575.392 4787521.614 5157424.271 4035109.664 3961070.418 1008117.514 6153231.976 219.0326_23.4 C11434 2-C-Methyl-D-erythritol 4-phosphate M_[+3] Unique NA 219.0326 23.4 2 219.0446_23.7 0 0 0 0 26108241.06 27462603.33 1801607.832 0 3901303.636 8426375.782 13283005.84 17877345.8 24842196.25 19027662.82 1334926.519 11808595.02 7340367.929 0 0 5272476.758 7848030.077 0 17952065.74 8528638.055 24759058.05 19908465.72 259470148.8 23606538.56 4910946.35 11611792.39 11259614.93 3020297.855 8890894.054 13136249.51 3674137.813 20139032.69 33868466.03 14053573.83 1259006.569 13096968.36 4995158.77 5898094.855 1648920.08 5792858.455 21307989.16 20566185.24 0 0 0 0 27598263.53 24594808.73 18951757.36 19670431.62 9257958.999 4387159.337 8159148.539 7270329.006 0 65695288.92 6403749.297 7543433.312 13175401.84 17151853.19 6443360.72 0 0 15995812 13614529.7 21515079.99 0 7548357.147 18281344.09 19818517.37 23201045.08 2267552.212 0 3766825.277 5329515.882 15502227.08 4867551.685 12371559.74 13067293.18 25340008 0 31772264.78 14773939.38 22416918.54 19772752 24059794.18 8775922.003 20462874.08 27472134.51 30787095.14 14454434.42 29321453.95 0 5909133.751 7005838.567 6774173.113 8788965.835 8340434.702 9288325.22 6784052.926 9478031.387 6778420.951 8393804.606 6299827.916 8265837.298 366632329.1 6122735.619 9229029.147 7634576.563 8077770.431 7565282.209 8198432.936 8947640.688 8493716.064 7849137.182 7837574.912 9006888.617 8300420.771 8035085.89 8034238.214 8690902.587 7889241.555 7139014.871 6920053.385 10343591.22 8619910.473 8282999.562 9449969.691 9877929.802 8338294.878 13698407.61 8238411.274 10034612.01 9228718.275 8011805.055 9109373.366 9067890.703 9804555.426 6370065.03 6581319.712 6131459.807 0 0 0 8926139.353 6395887.175 3053908.262 0 4644398.938 5805997.817 25044674.99 11686128.38 7517044.14 39916442.98 6000416.736 9182949.905 35109707.02 25421068.39 20355481.59 4531501.851 7791541.072 37432324.92 0 6899571.008 7988507.029 24089994.29 16946295.27 134362311.5 9377697.796 16401948.54 11917538.33 26329121.52 22108362.14 25434837.02 11318578.17 25477285.99 17573501.31 28172723.47 13068011.99 17478882.08 25369474.67 25427649.49 16379937.35 0 0 0 0 219.0446_23.7 C11490 AMCC;N-Acetyl-S-(N-methylcarbamoyl)cysteine M-H Unique InChIKey=MXRPNYMMDLFYDL-YFKPBYRVSA-N 219.0446 23.7 3 219.05_21.7 0 0 0 0 0 0 0 0 3023624.643 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 689796.773 3946073.352 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1891202.251 0 0 0 0 1040715.946 0 0 0 0 0 0 480846.472 0 0 437422.7766 0 0 0 3166361.034 665456.0123 0 350363.12 0 0 533855.9587 0 0 0 0 0 261483.8244 0 412316.9866 0 0 0 281519.8506 0 0 0 0 0 249470.8223 0 0 0 0 858682.3051 0 0 0 360514.44 253969.3648 0 0 0 275261.9152 0 256697.879 285476.4258 0 0 0 232140.401 10427762.42 0 0 0 0 0 0 0 0 0 234798.111 258988.8228 0 0 269583.9773 283775.1403 0 224772.5062 232236.6949 0 0 0 357049.6541 0 0 0 0 0 264146.2075 0 0 399474.8317 303067.3278 0 0 232354.23 181830.2689 0 0 0 0 0 0 0 0 0 0 0 0 228716.4808 0 0 0 0 396563.6735 690051.61 0 281016.8764 0 0 0 0 1497735.612 319988.0317 689597.4597 0 0 0 0 0 0 365618.1831 0 0 0 0 0 1566359.171 120587.0029 3160263.067 223140.6028 0 219.05_21.7 C16583;C16597 (R)-(Homo)2-citrate;(R)-2-Hydroxy-125-pentanetricarboxylate;(R)-2-Hydroxy-125-pentanetricarboxylic acid;(-)-threo-Iso(homo)2-citrate;(-)-threo-1-Hydroxy-125-pentanetricarboxylic acid;1-Hydroxypentane-125-tricarboxylate;threo-(Homo)2-isocitrate M-H;M-H Multiple NA;NA 219.05 21.7 3;3 219.086_19.8 0 60292.25059 0 0 0 0 0 0 0 0 0 420575.0467 2979028.609 0 0 116948.9688 289766.2398 0 0 0 0 0 369382.9093 182778.3879 0 0 127864.1954 113255.6614 0 89239.28805 0 0 0 173270.9193 0 0 481807.2527 0 0 0 0 0 0 0 0 0 57833.99571 0 54718.4945 122611.2065 0 0 0 0 0 0 178453.6854 0 0 968894.0503 0 168016.1781 0 229345.7531 165493.977 0 115832.6551 0 292076.4953 297108.5214 0 0 0 0 223970.7103 142687.8001 132281.4001 139761.7057 0 120445.067 156588.7557 145641.9915 0 219422.0182 0 3348616.294 0 126476.3739 0 0 0 0 0 0 119603.6644 0 124060.5397 0 0 0 0 0 0 0 2945402.881 0 0 0 0 976723.7931 0 0 0 0 0 0 0 0 0 28342.1945 24224.75678 0 0 209481.464 847704.136 84324.41945 53963.29715 0 957494.7 863733.0452 0 142367.2098 895214.7372 14083.64939 0 0 0 19920.71943 0 0 0 0 0 0 58251.78454 142152.8377 0 0 0 125792.3641 0 0 233013.8416 0 0 0 0 891545.8309 1077470.069 0 0 0 0 147915.2593 0 0 682782.7022 132017.4212 124656.8043 0 0 355740.9557 210579.3136 275797.2374 0 0 0 248960.3248 0 0 1165021.177 0 0 0 0 0 0 146319.0908 92058.48346 190246.6607 0 219.086_19.8 C03738 gamma-L-Glutamyl-D-alanine;L-gamma-Glutamyl-D-alanine M_[+1] Unique NA 219.086 19.8 2 219.1376_177.4 0 1124212.544 603346.0766 608438.3783 0 0 0 0 0 0 0 0 0 0 0 345280.3728 0 0 0 0 0 0 0 0 0 0 0 0 945115.4002 0 0 0 0 0 0 231556.5322 0 0 0 0 0 0 851975.3765 0 0 0 598949.6951 574145.8444 1281607.172 761705.5472 646245.224 615734.0371 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 877033.1666 0 253411.6894 0 0 0 0 0 0 0 0 0 0 0 0 1495173.264 0 0 0 0 0 236272.8598 0 0 0 0 551662.1479 556414.1018 751674.832 718169.9379 543552.2754 550873.6266 0 0 0 0 0 0 0 0 0 0 0 618569.0791 0 0 569509.5346 0 0 0 0 0 0 0 0 0 0 691184.721 0 0 0 1650364.866 0 0 0 0 388943.5352 469669.148 0 0 0 0 0 0 455718.4569 518510.4223 751549.7118 532400.0927 566645.6055 574258.7875 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 556173.5831 571799.0002 774133.7658 203705.6113 219.1376_177.4 C09519;C09673 Oblongolide;Glutinosone M-H;M-H Multiple NA;NA 219.1376 177.4 3;3 219.1379_111 551145.8644 458001.68 333704.8883 326380.3183 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345638.0141 320608.0893 440669.1479 283474.0497 320707.0283 312754.5567 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 758499.3076 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295806.4081 315386.2186 237148.1102 212394.143 315738.0805 290046.6085 0 0 0 0 122012.1442 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174885.5661 207182.214 218712.9621 278719.5465 319322.7974 306465.4708 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246807.3971 257403.9157 243807.1152 584902.202 219.1379_111 C09519;C09673 Oblongolide;Glutinosone M-H;M-H Multiple NA;NA 219.1379 111 3;3 219.1743_205.8 2107126.32 1546255.147 3027087.402 2771664.316 1401290.595 876162.9641 1651228.99 1587952.857 1135004.427 665344.5336 1670645.864 999855.643 728431.2283 973713.7222 1181974.226 1448038.782 1078289.642 1341245.46 1907479.065 1400419.85 874928.014 843937.6659 659546.0853 1720711.274 1202974.296 1481241.127 891492.766 1172383.673 1284636.719 1563018.603 1299742.079 1909422.348 1714963.531 1166736.569 1361213.146 905965.2069 1013049.893 1474754.165 1633298.277 1314355.054 1284473.535 1492817.947 1861934.941 1362117.609 1148801.223 853425.5209 3457595.93 3426915.22 1523323.376 902135.6941 3311181.763 4536780.689 1494550.851 468972.9038 1432705.444 2271692.154 754299.6386 1275240.019 1171843.422 1401202.228 1707687.888 1437228.697 1767810.03 1204550.354 870389.7093 1010182.175 1372888.662 1419020.994 1374443.327 1329045.454 1627700.988 1343340.265 1055120.559 1214720.617 1520437.085 1445764.338 1275285.606 1397821.909 1308613.029 1045771.586 1034999.645 1233704.025 1296155.812 1194351.507 1085894.742 1429011.442 1399071.936 1442685.4 1596119.985 1565158.749 1239505.887 1216797.363 1540924.866 1141827.214 2392512.429 3955300.284 630993.782 2214517.149 3536866.892 3929241.513 862398.1975 519990.7144 1625500.42 1849258.665 1377241.122 1503044.436 1518040.429 1323281.931 1372506.815 1506227.504 1348829.634 1075398.381 1341321.884 846720.5217 1150665.803 670738.0714 1167203.795 1844084.447 1109423.998 1141414.834 1048801.975 1073078.195 1517332.054 1283419.405 1360848.398 1582191.495 1552048.594 1500783.795 1280474.002 1192430.162 1090763.961 1409574.34 1445038.78 1556492.878 1776080.436 1437458.14 1735622.977 1595831.822 1530848.672 1384193.978 360541.1232 540646.0087 2684481.173 2911643.726 2129419.482 920476.156 3132196.145 2999191.154 950609.5447 846184.1248 1372468.152 931034.8499 719570.4299 1411338.777 1196726.805 1124702.189 1935934.512 1976859.226 902479.4904 1049239.478 1355646.419 853222.5996 1133526.458 1087273.156 1231793.539 1519787.304 1141228.798 1035089.565 1609752.637 1185310.224 958903.1139 1070535.183 1248268.125 1195904.908 1481324.028 1049205.123 1274737.332 1301587.386 1582276.672 1520872.588 1377120.769 1525009.557 1609008.284 1704106.546 747749.5228 1188940.378 945723.3145 4255482.025 3449314.904 2167993.146 2347095.698 219.1743_205.8 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 219.1743 205.8 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 219.8442_33 1992279.133 0 0 0 1375124.223 1188453.541 4871355.358 4177701.613 1591042.616 2008771.05 2278070.848 1113462.515 1577500.9 3177400.206 2047753.871 2594363.326 2338455.984 3467601.098 4721689.333 2945342.316 2574460.528 3377599.705 3555609.585 2871886.279 3487086.981 3402007.964 2942873.066 3357472.555 2990480.756 3791436.767 2881637.973 3712195.499 3625730.292 2094690.349 2217199.693 2651181.41 2966425.379 2633197.348 5220352.038 2621186.474 2806757.972 3459864.422 2966867.633 2804913.866 1827890.206 1903642.277 0 0 0 0 0 0 2914252.168 2877868.202 1856257.199 2396681.464 1801034.976 2340052.959 1384581.861 1766027.685 2601018.418 2791375.45 2263133.04 5739923.255 6057802.176 6017434.977 4326515.947 3978947.454 1798898.167 3675482.429 4091568.43 3337701.658 4653158.225 3881371.474 3149231.265 1981646.474 2953613.505 2989997.225 2782444.326 3272134.875 3434005.817 3243724.033 3255643.876 2310112.724 3389292.96 1667429.56 3396918.216 2530372.984 3313405.055 2748236.889 2661078.004 2779439.324 3237539.6 3134606.673 1598118.243 404996.483 0 1110212.996 0 0 3043435.359 3388494.645 3262939.264 1672667.912 1660632.495 3849302.549 3569676.913 4313906.901 4795145.024 805399.353 3899770.316 4168989.372 3097149.804 2887572.474 2682932.46 3178673.9 3072969.393 4065400.912 2991188.612 2942716.321 4248236.282 4179834.252 2845087.37 2647314.175 2103326.419 2489260.93 3429656.509 2188613.218 2190981.4 2093198.135 3614701.955 2733082.497 2397225.985 3394682.403 2754685.812 2681785.904 3349972.437 3645512.973 2562985.493 2423606.993 3466772.064 4374731.58 0 0 0 392828.5233 338694.8587 358247.0516 2588000.664 2844225.18 3179151.369 3458803.514 2636478.895 3447573.343 2650394.345 3229921.536 3423482.342 4075118.703 2707734.309 3293164.082 1889821.344 2937482.967 2890745.084 3284081.226 3100568.468 3553420.184 3954591.735 3895477.538 3258881.809 3987200.382 3706286.816 2640763.394 3847495.351 2965861.611 3051120.853 3170374.173 3766524.799 3260973.581 2769117.386 4482953.67 2232974.537 4380803.06 3398511.036 2473210.697 2383341.034 3595013.177 3368772.462 388530.0521 389601.0893 395482.7114 407073.388 219.8442_33 - - - - - 219.8442 33 4 219.9521_101 638069.5016 412285.0045 235934.7572 274900.9703 984591.463 1040796.021 821950.3181 856622.8846 702548.5476 589817.19 800415.3346 693800.1332 762817.4998 583042.5088 817995.7162 635370.033 575540.7112 686685.7167 585650.3686 493156.2793 733171.9111 458062.7264 670630.0008 640839.173 764500.9849 932669.5036 697353.3134 769917.6455 726036.3187 865793.6664 600773.8839 764455.6408 496938.2514 884029.8109 246188.5029 839138.2549 679344.81 561136.0261 599046.2056 663315.7942 734448.6806 693635.5595 563011.9358 670699.5131 743113.5422 517687.1943 397776.2812 299278.3599 319066.1004 196350.895 430264.7397 583944.7538 803486.3823 813549.8361 874240.0261 832322.0816 627271.9106 802672.3262 699416.933 717170.9091 829976.0754 603956.9663 958135.0112 221674.7535 835837.4192 673095.0865 838539.0504 559996.5382 744960.0148 748878.1843 719703.6446 381139.5314 805677.8297 720760.0293 666480.1813 817478.496 726134.9675 515449.696 771733.2989 717368.4785 719392.7787 730717.1802 713616.0576 728704.7692 161829.7411 572336.0621 651248.1007 512670.0861 745672.6636 738509.8092 514843.6998 756448.4165 813022.5179 794464.2768 299172.8592 269507.5429 262400.2877 176643.8778 183204.6101 177466.0359 953583.6047 697474.057 832420.6402 769552.1628 638347.6041 785664.1086 780733.6816 730823.8625 663604.1678 674932.2404 734230.1865 682622.5295 781030.432 591272.7454 588125.3425 683207.0632 696783.0406 820257.5194 716759.7462 826694.1153 767457.2567 814368.4684 790343.1804 798636.4975 587117.1199 673495.8455 820898.0966 820361.1998 749168.5814 652426.8522 651161.3899 571723.6517 783033.9871 707840.4232 783532.7743 683200.8984 834318.8335 808479.4174 793719.2408 769734.3041 668905.3224 761019.5399 144086.5274 0 213662.2908 474695.8581 326506.2939 412547.6581 746793.9562 819876.8664 896924.1501 801257.5571 757458.9781 834187.2246 827884.3988 880530.3097 873100.6806 871704.1891 663023.9469 814444.5751 951601.1639 938907.2035 881096.5251 972994.8421 936779.134 905945.0695 755695.399 878407.4348 832292.9137 459233.5893 402177.8647 195042.1611 487627.0403 593072.5368 460916.2187 430260.0704 487994.128 348336.7545 471458.3009 495801.6669 450947.278 602426.7788 632723.6313 448644.3224 495943.2207 589953.5904 775957.0792 325134.0441 332846.7809 449800.562 338309.8071 219.9521_101 - - - - - 219.9521 101 4 219.9521_166.2 359592.4219 313315.5085 210516.2954 237400.6445 289032.3492 338821.9381 298012.9436 339454.9556 303642.2248 433876.756 445082.1111 298157.3989 234078.4213 349520.3322 368537.2132 248838.7194 302943.5684 222713.6929 300844.6155 335793.3495 308802.0885 417898.1602 127492.5401 244992.3796 373208.266 295995.0448 335306.7763 319830.9148 200532.7188 357965.4972 350230.6743 334158.5929 335571.5696 301113.3869 279323.2625 349484.2805 335878.6303 213170.1953 206205.262 422180.1036 303847.0977 292947.0629 386691.0919 318837.3806 412287.775 386318.8896 246148.5192 263414.5324 219642.5882 177737.42 217562.2702 216654.6782 303928.8212 289159.7112 361755.4507 221565.6794 281807.0356 320964.0052 432277.4488 455762.4719 509479.3103 211380.147 259106.8427 335004.6462 314460.2706 279885.8219 319602.529 278501.449 202629.7127 398885.177 413583.1309 400718.3262 397763.5884 292756.6149 347298.7933 306057.1624 201278.452 360627.1691 291847.4377 336421.0745 410812.9761 331288.6793 408177.0315 211462.5753 361502.5296 381220.1562 349564.515 351582.5996 292929.2212 412749.513 419205.5166 400775.7443 322145.4776 311846.8705 219565.0316 80751.00285 212797.6321 184902.1234 170764.5322 166190.9211 200782.629 319984.1551 281189.9057 435335.9338 381928.1389 216774.7734 343504.5618 345662.2478 264600.236 380091.8611 230407.8053 316152.6832 378417.2806 403797.8026 384557.8064 318592.8429 449467.1684 177280.1004 449471.1413 349461.9365 248768.9944 313289.806 286337.9992 284359.8886 431325.6811 310678.414 355601.6677 245643.5081 470450.0791 287785.7266 289910.8348 367935.9562 409320.5413 248006.5935 410653.849 247643.4697 415554.0331 411028.0969 325011.8695 340859.4 208858.358 227358.5989 216269.0223 133508.7912 167904.4361 137150.8546 145029.6123 113808.796 224760.8884 234828.7799 290677.7929 258624.7695 261358.0897 399856.1914 356705.3043 375078.8965 240713.0722 315263.0741 404364.0902 417028.1492 358024.6246 396158.8207 448399.8334 354226.8227 392509.6746 200397.7061 281551.3882 359047.0757 298865.8077 360772.1024 315605.9558 294653.4508 347938.1511 302478.2323 371664.2372 352049.6345 359238.647 357130.92 302227.8181 311415.7202 344231.9318 264215.7321 319804.155 410266.5221 309520.8011 369479.5278 375676.1742 252413.9653 147287.3224 290189.3524 346362.6651 219.9521_166.2 - - - - - 219.9521 166.2 4 219.9618_143 7917002.958 1974109.901 2068034.84 2341359.303 1667334.673 1661506.786 1961849.703 1974520.556 1003495.499 1931948.957 1962243.844 1429461.405 1700381.94 1701542.893 1612430.764 2091055.189 2097849.712 1720300.908 1813777.209 1341254.258 2042781.761 1998322.581 1118979.273 1433772.732 1750020.547 1559152.41 1011405.836 2150619.977 1369628.535 2116432.125 1800211.282 1932553.379 1814860.545 2056793.023 1745444.442 2344700.141 1550751.048 1575881.371 1187356.629 2208633.524 1643070.249 2327368.409 1283345.852 1481235.308 2406180.584 2553476.357 1487093.472 2198656.15 2470326.983 1646746.852 1568207.049 1390683.838 1441853.696 1414343.714 1522026.248 1725091.582 893099.0591 1510474.092 1684304.661 1399070.48 1613656.477 1193769.137 1124752.479 3325476.475 4316038.564 3238474.508 2519609.462 2071937.568 2118684.022 1916502.636 1851083.834 2567815.3 2957053.132 2161556.214 2468810.795 1678427.071 1685882.679 2158093.197 2388244.426 1332443.322 2307345.699 2399567.57 1660974.087 2217874.734 1093163.988 1483430.391 1718143.838 2402008.437 1826379.795 1732420.606 2598672.112 2374379.515 2340765.07 2468449.083 1195893.851 1602323.549 1686082.951 2265956.021 1315992.967 1406787.076 3267251.405 3325028.967 2011996.262 0 1695771.829 2338973.275 2502152.854 2503427.193 2311500.715 2079025.314 2363028.967 2681583.313 2030773.72 2476953.377 2818686.123 2252342.402 2854503.168 2451171.516 2626102.419 2634599.371 3059066.619 0 2688963.222 2242685.323 2412231.952 2413350.666 2917606.321 2684470.909 1754220.545 2080924.751 2106951.006 2618928.09 2615069.976 3145141.849 2293291.714 2730882.68 2898296.806 2737420.768 2436040.279 2842729.93 2938348.77 0 2171426.924 1512605.824 2660371.761 1644064.204 1749230.55 1806096.657 2788596.33 3127165.351 850801.664 2368893.285 2731383.736 2793424.001 2495647.612 2267487.266 2275020.836 1531067.683 2622231.956 2204386.308 1978973.174 1779043.157 1970213.661 2164416.343 2314515.516 2249638.635 2583030.812 3149024.357 3108010.327 2439362.948 2294524.906 2822982.978 0 2533161.597 2304318.126 2248319.579 2675940.925 3168388.502 4046468.523 2651300.556 2816413.407 2914021.753 2711024.512 2623126.249 2598153.079 2923272.667 3210202.177 627465.9189 2512202.767 496692.9037 1794590.571 219.9618_143 - - - - - 219.9618 143 4 219.9826_224.4 0 0 0 0 0 0 0 0 477520.9422 524665.0694 393561.0796 250289.8514 475428.8744 417095.7906 368985.6707 220472.7925 236451.6107 342874.7637 338542.8349 265564.3067 312881.129 190575.8541 518455.8098 550858.4432 453663.8024 448521.4358 286952.619 343101.7898 351028.6212 0 398511.3471 455535.6354 377788.5899 350320.7009 379744.3449 429325.2832 0 297791.9813 493332.8865 221718.5252 330914.8241 372447.4947 304226.65 717863.2728 473422.5074 462210.2661 0 0 0 0 0 0 0 0 0 0 0 220357.606 506680.3513 341629.8313 388949.6315 422418.9563 543736.4994 0 400306.3668 445520.9854 171880.942 0 449000.8083 447816.46 484535.242 474992.2695 486091.784 402193.771 419557.0087 442368.2483 414653.2405 0 345487.3028 413137.6104 478492.863 248402.6368 251309.2729 0 420526.9364 176563.3661 270992.7422 358055.4512 400738.1451 0 360622.4132 524770.1431 260118.9776 343061.1198 0 0 0 0 0 0 0 0 0 0 0 0 243555.9118 0 0 463529.0729 421155.6359 0 372308.4917 0 344515.6241 411161.3659 231747.3205 367922.5532 344487.8659 0 0 279790.9543 358684.6933 410653.3028 227642.8026 0 0 0 0 0 0 0 0 0 0 0 176637.756 0 0 0 366634.3084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337633.174 0 0 524923.5966 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.9826_224.4 - - - - - 219.9826 224.4 4 219.9892_22.1 545892.9367 958850.4097 2574060.367 467778.1631 1093714.841 1124224.735 161520.7341 0 4215049.534 421758.7952 1197754.579 0 253769.8478 520338.0529 4802899.519 487013.1402 891694.8588 442962.4168 404268.2644 474136.204 3235399.886 330446.912 488846.2676 250242.949 766861.5056 1758675.698 1029510.465 177774.3359 286305.4599 312979.6711 292817.4451 334452.2793 225824.6682 1422743.615 196487.7194 1248846.431 0 2859266.711 338430.7737 1248971.583 3504881.516 780852.6506 2930036.05 595609.1435 1310049.468 1047735.783 1354348.832 0 2289799.699 603397.7085 1948717.239 2207664.527 533887.8239 697112.5601 1158675.375 249766.7174 858437.3779 2286359.803 154196.6913 0 101063.2115 1236848.84 233275.9676 208755.2094 29853.06503 566883.6415 2527796.583 1010183.06 1585812.96 2054516.08 184158.884 2119420.741 548281.783 575280.7474 0 523750.684 0 0 3753501.601 0 0 2146062.153 266795.1875 330810.3429 946325.2035 4441994.482 0 0 338736.347 0 519676.4192 2867469.916 843213.3729 1029877.859 1708393.683 1516966.078 471937.0448 811446.6128 1120859.202 1002582.174 713926.7983 1030498.584 185784.5 896137.344 548323.3879 405428.422 1626834.039 1251655.492 1217376.513 5145152.826 5408134.384 342358.952 1124658.524 894601.6826 870985.2455 217576.4829 1604366.388 3337663.543 1227133.47 2044468.315 812869.7031 964768.7455 2061704.524 1048946.586 1463628.131 1026021.427 320757.3555 268795.2944 290846.3723 454300.6996 741588.7691 663029.4463 1401836.472 486157.2954 563468.5045 580300.7818 2025489.563 592406.2802 490026.247 1248336.152 1154842.006 986503.5811 850125.2934 1046153.38 582373.2123 708053.6421 5067113.821 593091.4983 788593.1511 739699.6056 469603.5473 967039.3538 433084.0252 1314053.183 614402.7908 751360.7187 602318.0114 620157.3315 255043.0079 3252225.571 785085.2629 1176055.094 3695767.348 745103.7062 495232.2272 563375.5707 1549245.58 759346.2204 603848.7896 640661.0426 551889.852 1093372.146 614578.8826 3645125.438 847785.8004 569061.0694 729229.466 877575.4774 673031.9464 1114921.25 679906.8494 1864070.874 648284.5972 770163.1389 1142004.169 646267.7358 1008748.005 1676377.237 1448222.236 640272.5945 1880662.209 219.9892_22.1 C18920 Fluoromidine M-H Unique NA 219.9892 22.1 3 220.0484_24.6 138150113.2 126103619.1 131474949.3 147006146.1 235534861.4 280017789.6 98615611.17 108347051.3 100935358.7 101928434.6 106363082.2 71148546.71 103324855.7 124996349.9 111689262.9 114224391.7 110571026.7 136469856.6 100161558.4 110634978.3 145112342.8 135013938.2 257631154 124077054 243798188.7 205513856.8 122773636.3 94708095.71 127334330.5 117579852.4 142999806.3 111474788.5 109121639.3 109416866.2 115468813.7 105971607.1 138983025.1 151010272.6 104653527.3 122121582.7 151989798.7 160165689.5 128728396.9 114423031.1 231248688.4 217247435.4 99245714.24 106861944.8 128355680.6 161239541.9 297798333 298065619.5 154395264.1 174019362 100189657.5 99919434.25 100431666.5 91335078.9 99321696.18 114225069.5 118497910.2 125791505.4 119441097.2 107967153.2 103117281.2 107698815 103105547.4 138428912 102559203.7 106278780.1 122751518.4 122883428 192743992.8 164827607.7 112747909.1 101379158.5 101382593.1 122610415.4 94721709.08 108184313.1 123318784.5 124782633.4 116575757.8 121309439.6 124573354.6 96979809.47 125145797.8 118562825.2 134803558.9 134355421 141832082.8 137181469.4 177328494.1 177591411.5 248512524.2 273995459.4 121483253.6 157428483.3 218863346.4 196666804.3 153899088.9 177802474.6 55898113.62 50346222.27 106863185.8 122029258.2 106409859.7 107773645.3 152224397.4 78854724.02 101470645.9 86724188.77 92906127.94 117975737.3 111192419.9 138382074.6 123488255.9 123367187.6 117237451.6 102748585.8 226484683.7 214983112 167488423.8 133386044.1 102982855.1 87360593.35 142933259.5 113300312.7 115334623 59386668.55 122172628.8 121858397.4 101626779.8 125747746.6 165676860.6 107588471.8 162212142.8 185681515.6 136060998.4 210292697.6 196148014.6 219376524.9 218499800.6 188710597.3 156687198.4 132141415.4 94487057.86 102152079.6 149702962.5 142866061.4 73362409.69 60960418.04 108814907.3 116872653.1 167253579.2 147740720.4 103772235.6 132998409.6 81585445.64 135203065.5 164180115.9 182331216 121465266 133885304.9 98265102.14 158283415.3 149697154.9 202477394.3 183439689.9 153261745.9 124546101.9 170096705.5 169409329.4 72992168.83 189137031.5 184905248.7 138635600.1 167791386.5 198683836.7 163422004 120482551.9 191191733.8 126315040.5 128648282.2 148034727.1 174969497.8 161606588.3 100272534.4 104400404.4 148135450.8 102533580.7 220.0484_24.6 C01100 L-Histidinol phosphate M-H Unique NA 220.0484 24.6 2 220.0814_20.3 0 0 0 0 437287.4004 287672.7571 0 0 131293.9107 0 0 1214495.685 726684.1573 0 536430.9202 619440.1928 128954.6392 0 59992.71941 0 51614.28951 0 560585.0857 213541.4237 355068.5806 343678.2847 203912.5234 101879.3154 625186.8652 311755.6523 47721.26297 0 138313.5762 1318141.886 0 477683.1814 406672.0079 943194.1892 0 184551.9822 852053.3103 0 863953.6056 0 223954.6064 529610.5648 0 0 0 0 0 0 0 0 0 0 0 369637.0612 72875.54639 66397.94027 258618.203 0 288559.3788 1359256.957 253409.6283 22956.69631 0 0 269952.6414 415377.9321 270208.8123 264425.5421 0 257215.0337 675417.2009 607587.2161 511807.7141 0 22023.07989 579514.3991 0 0 0 319692.031 0 1860415.159 328619.5885 1671688.674 496248.2849 0 0 0 81370.8506 74736.30458 0 0 0 500853.2485 0 0 0 0 322778.0671 0 455526.2495 0 323129.6503 0 0 764414.8521 50671.80875 0 386949.0495 0 365247.5004 2392166.06 0 92698.23755 0 0 0 0 146468.7442 763156.3497 433476.6833 0 0 0 327998.8099 417478.5947 0 0 321588.6169 0 0 0 101538.3907 0 0 0 101066.2091 85591.84823 0 0 0 0 0 0 135257.7529 147109.0423 0 0 365607.7778 251108.5386 0 0 0 0 1772954.45 123439.9594 181714.8127 0 384949.6246 0 609049.9387 246808.3988 0 0 0 0 0 0 0 153739.5989 395435.479 1186121.186 99289.95154 1204885.433 432586.1217 246391.7423 676328.5203 0 0 0 0 0 0 0 0 0 0 220.0814_20.3 C00645;C00645;C00645;C00645;C00645;C00645;C00645;C00645 N-Acetyl-D-glucosamine;N-Acetylchitosamine;2-Acetamido-2-deoxy-D-glucose;GlcNAc;N-Acetyl-D-hexosamine;N-Acetyl-beta-D-galactosamine;N-Acetyl-beta-D-glucosamine;N-Acetyl-D-galactosamine;N-Acetyl-D-chondrosamine;2-Acetamido-2-deoxy-D-galactose;N-Acetyl-D-mannosamine;2-Acetamido-2-deoxy-D-mannose;N-Acetyl-alpha-D-glucosamine;N-Acetylhexosamine 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 220.0814 20.3 1;1;1;1;1;1;1;1 220.108_22 1834940.988 2302913.097 1737037.068 1881838.178 902098.8869 1047634.724 156826.7594 0 139162.4887 0 1471371.597 5709117.671 0 1644241.893 295938.2116 317950.8159 326472.9745 744009.579 618453.8849 1146001.261 2825116.163 1404155.227 575449.1631 1200325.124 879420.9774 1754024.145 151670.7544 1496213.326 2545731.14 1277825.618 668547.7101 1247171.972 843154.5803 221718.4511 150491.61 2282066.868 825746.422 1209667.136 406722.6043 1565808.974 440872.4416 1606974.53 373394.8218 413280.8431 994486.9238 769540.977 2865598.655 3790885.367 2045132.365 790821.1077 1774830.796 2393231.698 797668.4274 800441.3973 891939.0985 1189489.527 538959.4223 1335952.788 1078670.339 301039.8676 3265079.221 970448.1875 968366.3611 2327139.53 958942.2326 1341987.222 3662624.485 1297057.554 685488.3247 321281.2882 1040457.471 0 854266.6276 667127.0357 0 1427722.023 181698.5493 561185.9244 2248557.93 0 1528712.357 2057363.834 978859.2623 476557.8687 234352.1559 0 233403.2171 865948.1352 1182403.684 362485.9945 1274507.806 1266269.231 907076.3235 1226612.441 1947097.637 1659056.824 526431.0635 719566.0559 949294.1638 903342.9274 746280.737 730974.8661 1036218.075 406642.0011 2048782.38 392941.8968 2562359.035 911077.963 484651.4425 290693.3447 1539900.935 582084.1638 692197.1856 807392.2514 1362183.801 1314832.13 3066395.433 3419199.888 953767.7206 802775.0603 749486.0679 704503.384 1988158.243 597653.1467 1082979.539 943205.0472 852182.9876 1052159.854 3457988.341 340935.1673 1036266.225 1071516.213 1200360.785 804862.6548 804224.4614 3553370.355 418647.0571 1513368.735 1459538.339 1866703.005 1159651.549 1051630.366 1100403.69 845013.0226 887526.5017 1333125.382 1575254.263 861484.8423 760732.3107 626144.476 450038.2973 556521.0866 337559.1863 2087223.974 1359531.005 1183418.651 760525.5288 757717.0356 864820.5234 590119.9667 723588.1446 2153482.041 2804812.155 429277.361 1598319.97 498547.351 4557565.615 626987.8355 609872.9296 704165.1153 536706.3715 546282.5605 561351.1726 1590075.513 1068285.074 2458558.715 599088.5134 482552.4548 1440631.847 2125454.627 502243.6653 1244022.504 494311.1453 0 1223512.282 1463905.042 730326.1993 1557029.933 2653374.42 2382869.842 1965216.311 220.108_22 C18668 Formetanate;Dicarzol M-H Unique NA 220.108 22 3 220.1455_73.1 260015.4514 0 0 0 0 292505.1652 0 217587.9312 184245.1382 0 209944.2343 208115.3497 0 195005.0089 187848.8811 0 176427.0236 1138760.793 181855.6491 203375.0571 186454.8736 0 213878.1369 237579.6002 0 0 180307.9006 221495.1543 220856.8455 255785.739 180940.2064 243304.369 232023.9132 207755.1755 0 717237.5885 0 180446.9678 0 205207.9436 229322.6067 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203679.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 515203.507 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 0 0 0 0 0 0 0 0 0 0 0 0 18279.21562 0 0 0 0 0 0 0 0 0 0 0 0 56629.25219 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1455_73.1 C07402;C10566;C15477 Procarbazine;Alchorneine;CGP 28014 M-H;M-H;M-H Multiple InChIKey=CPTBDICYNRMXFX-UHFFFAOYSA-N;NA;NA 220.1455 73.1 3;3;3 220.1776_219.4 99773.41812 0 500698.616 288492.8286 342187.8341 294061.2537 232184.4023 0 215003.5512 0 448063.1929 143355.0592 163403.9736 0 121384.1771 290208.0485 145463.2683 160286.7455 187060.0185 109935.3795 303567.9988 139429.3799 229179.6776 0 0 0 221468.3514 134793.848 185609.9751 181949.4723 177488.3838 123780.878 0 156368.9317 141230.6978 180025.3979 0 208915.1668 0 130532.7654 323244.2897 0 163874.7742 287998.2914 222698.3039 204906.339 929759.7681 3043949.148 2014902.629 0 2478399.734 1313752.137 0 612152.6428 441709.6629 318398.3936 501394.2837 186425.0948 164056.99 277654.6858 167914.5577 0 211087.4159 0 0 260093.7349 262719.3979 0 418149.3597 377888.1844 111051.7759 52394.80787 239942.4528 704903.8599 77615.70913 107647.8022 0 160813.8604 177603.9035 364255.1284 448934.5264 266754.2979 247551.929 44505.36861 197501.8056 101515.1983 48083.64623 30519.33035 50925.0019 0 198639.1554 190228.4869 186682.1762 216416.472 1509588.304 2292824.28 0 1167448.443 0 1346918.455 0 363956.8757 247401.4172 192830.3444 362225.6089 138057.1925 203311.2639 230335.8096 260523.4627 117974.1623 219721.2896 177217.7253 190972.3586 215836.6392 242905.6623 209802.9688 161176.6113 135923.614 203460.3056 132315.899 249053.2958 392696.2398 187410.7996 156929.427 220212.7243 164909.8703 373785.0665 187433.6259 214782.7735 315270.5994 255002.5427 193449.0016 230445.5767 143132.6659 0 199463.706 167739.3124 204285.7414 211823.0878 207942.969 155902.9193 137676.8677 911145.097 5043121.825 443140.8051 0 389441.2111 1701080.45 649677.7011 239720.797 171639.5128 141738.2107 517402.9809 413262.3591 0 0 40322.62507 71356.72235 0 116838.6222 164770.5396 0 238151.2713 0 0 92057.74866 0 139059.9574 54653.60558 0 89628.01265 47022.44973 0 82088.93527 135097.7435 107313.1646 217669.8272 272645.41 540934.2373 161606.3392 141619.2253 87160.55285 83424.27599 0 0 0 0 1004706.887 2387649.346 1640155.732 0 220.1776_219.4 - - - - - 220.1776 219.4 4 220.8699_26.5 56700914.65 29941361.09 43324804.51 43769783.13 90076030.84 86068382.85 77735522.28 89847957.44 75631339.41 91145029.56 99029306.33 75300882.87 75812481.95 85932150.39 81950363.07 74327044.61 69879399.03 73836435.13 88812690.49 74985386.45 75952172.34 100820903.1 56448533.38 87579860.67 85258688.85 77940118.88 64147601.08 73200247.35 96442117.76 81219542.85 82353881.32 78126012.4 72210731.34 80451776.57 91820455.32 71562896.94 73468246.01 86715189.64 83721469.49 77823871.8 96130414.54 88585773 84672370.67 85307228.75 75699025.1 78754950.01 52071946.1 51972350.03 40629958.22 34500410.23 44562008.35 47844693.74 67221558.27 65299849.6 85473504.8 82375037.98 98157556.89 75471451.9 82720184.94 86282320.18 78905299.67 82707555.46 93223661.13 80940489.35 89591667.34 71552184.54 86402798.87 70094411.05 80375407.16 80949848.32 82334166.68 98450842.8 64110986.53 57973895.07 84696255.48 89622350.29 78048104.55 74867435.12 71911145.54 73018180.58 88439222.74 84682491.8 80426955.55 91025854.82 85465926.59 83499833.98 81124186.71 86529001.52 84579267.42 90736492.32 83355553.99 86684736.5 75379003.85 77289446.32 45250035 43854693.31 30820080.73 34125805.41 49672845 45422532.35 68394547.73 63557809.66 81872025.51 80879376.63 76103383.08 87345919.53 88359357.06 102128299.9 105839842.1 71710268.36 83375759.54 68162637.51 94837549.47 77008164.58 67705899.59 73114908.02 87581820.6 80559568.86 83020305.7 84126908.77 65997059.94 62182653.01 81420969.16 77808228.78 71324943.3 74439404.45 80591718.95 84752531.12 92212834.38 70206103.94 95065965.76 70918377.24 78826398.62 78668465.13 100869101.3 83135668.71 83533554.83 83573144.43 96014025.92 91808460.08 74398006.5 72817277.49 47231496.23 45465006.81 31305458.23 40649078.69 53605214.29 53736798.34 68701435.8 61708966.97 87001468.56 73647677.64 68643095.04 71336092.96 83389377.94 86190953.3 87589285.21 74568596.89 67588720.72 80163580.75 106030673.5 102276453.1 91194177.71 88439813.7 81985267.03 78897904.22 72887736.58 59507645.2 60789225.33 84989592.66 68697178.78 75034458.06 59820614.54 76813773.38 91793541.8 93232071.24 84776694.49 69586421.68 80051299.2 75202508.5 81203211.68 84575323.87 91077944.04 82774221.2 99480138.99 75846825.98 79010437.82 52754490.62 51188484.34 43021387.65 80191229.15 220.8699_26.5 - - - - - 220.8699 26.5 4 220.9175_109.1 652319.5572 484921.3063 577312.8296 626690.1871 1257675.045 1091950.352 1385731.568 1529536.508 1661255.697 821550.3329 1750408.545 1288940.221 957431.015 772694.6813 1415688.309 1384476.757 901534.5975 1312578.577 565492.3411 1015253.383 805880.0884 1448633.24 1172882.935 1008254.087 1298559.487 1163654.054 417406.0281 548186.6712 1966647.194 863983.925 1609482.878 1200017.125 1302630.891 761223.5857 717247.0405 942665.2356 1281732.862 780311.9693 1123669.31 682114.7098 1126250.909 1643382.085 1236931.931 2322866.529 2300036.353 1384261.544 479071.9556 488293.2093 653135.4824 682167.475 464044.6003 389418.0557 1294402.903 1129420.811 1781571.995 2422927.284 1461347.818 1373022.601 1734534.309 713061.948 1245671.319 1510591.938 1699731.433 789053.2969 518293.3695 815750.6299 1162038.9 1206222.604 1009494.871 804973.0786 1077561.917 793819.4723 531615.9873 1101304.742 745931.3515 1276082.974 875991.3301 1206377.062 947738.9448 2148949.06 1307148.414 2047356.257 713917.5189 1114255.708 1130967.223 1346430.93 650724.1452 896235.9271 1020346.9 1554390.416 1429769.842 1243353.719 1007579.009 1259517.111 465681.9986 456484.2449 305782.5187 587785.8268 220777.4907 195813.3657 1297791.187 1356299.412 1309273.643 1101076.372 1441039.639 1156831.18 1150977.52 836487.3913 1219981.087 1412345.146 255214.2712 1203681.632 2339583.408 1127110.612 498018.9816 1263111.757 1899497.277 1043621.746 847131.3715 1880400.363 1437531.17 1054656.168 1170814.24 619021.5789 1083514.546 761461.6225 1143295.306 1362896.055 1588684.16 2171271.738 2089288.317 913766.0335 987894.8877 778630.0429 1721255.601 1211318.534 1260604.8 1031515.939 967312.4322 996132.6974 759755.0285 1201275.461 442641.0646 548073.8499 832040.507 810386.2541 240220.4566 0 892314.5848 545779.6888 1757693.92 1506406.722 1087381.15 641072.6981 1018003.039 550563.5224 1534141.117 862682.5949 1810019.861 1459988.736 1207610.433 1301961.931 1186423.127 1646727.195 858748.9676 966892.7521 1209993.469 1018428.37 1118121.55 1929125.022 1935716.74 1448710.182 1750195.983 841372.7906 896893.0392 1430821.24 1317906.828 1013794.814 1023265.939 1074807.477 536098.1749 742415.5151 1957448.687 1918079.626 2279262.48 1245882.923 1087074.219 0 0 0 574100.6213 220.9175_109.1 - - - - - 220.9175 109.1 4 220.9255_172.5 0 94285.44554 0 0 0 370127.02 392816.5591 473967.6965 514873.8645 613430.73 626937.7639 0 386532.3677 622932.446 482638.8706 635592.2677 645546.5563 559355.8849 757015.7732 628073.8171 631984.8902 655449.6788 634304.8617 561143.3985 637839.6163 614769.9623 641652.6485 485695.9645 647280.263 0 566688.3219 442452.3295 607666.4525 433216.0173 447767.9956 363055.2002 442788.7056 746389.0625 303687.4662 0 549986.3756 529473.3778 572453.2596 572460.1918 653451.5588 617962.3989 18136.3753 0 0 88666.00331 0 228129.5401 393420.1655 345590.5534 443136.2682 582421.1779 399986.6267 786313.9706 421797.9957 341554.053 346912.2759 207801.8666 218208.8101 858907.0147 464811.7509 581309.3275 196979.8951 331734.8692 892970.8456 553378.065 379203.1004 629275.7101 557026.361 516641.9022 370690.9009 441303.1299 197700.5935 185118.88 578866.3221 606545.856 754602.9472 635670.9134 557167.8478 599889.7865 581900.6244 369320.8371 560613.9356 361066.851 222655.6222 388719.8561 559920.0608 309611.9345 371698.11 581915.9521 278588.8907 200690.9759 199883.9116 386050.931 250393.7949 0 321377.3753 306865.5368 358043.2999 600608.5731 579457.6886 363895.5276 523289.6078 595466.4249 387875.5323 563237.8387 210110.944 377372.2178 694782.3759 604669.7932 656092.9224 226194.4428 389009.4859 662784.0057 412033.0569 211413.8543 285348.0852 614681.3876 592671.2278 623533.9977 220972.9211 217337.5511 428674.8047 599795.7362 639076.0445 426256.0552 421681.7071 677835.979 377094.246 427243.4478 606931.4426 582784.4573 172300.8561 385937.3051 583067.0399 206040.502 412988.1732 226774.7582 331484.4813 360847.0601 231448.8995 0 0 0 215169.7757 313139.9276 467112.4826 384072.2873 622280.8375 660155.9536 328184.2219 484980.1361 348110.3685 291881.7664 536837.0719 479646.2987 662402.6706 872144.4127 80674.68437 302879.6586 595624.8593 542860.651 288972.5506 657309.0664 620927.3587 585835.1501 305316.2506 637107.6011 597832.7757 414622.7676 456382.892 289526.9032 440287.6807 629851.0726 414173.6718 344395.0094 751067.2947 349077.0801 568019.9186 470964.0564 432258.0306 598054.8469 208731.7738 253486.9705 232909.2636 0 243730.2831 220.9255_172.5 - - - - - 220.9255 172.5 4 220.9405_41.2 4155225.565 6404075.22 5099663.479 4798590.646 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4700106.348 4798821.941 6284749.918 4042939.283 5332003.915 5066972.656 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5263243.076 5791505 4298077.782 4630349.434 4980020.68 4884831.939 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 4693448.908 4548763.613 4507197.488 5593247.461 5109496.277 4974884.278 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 0 0 4884088.691 5027121.969 5539974.159 4633070.863 220.9405_41.2 - - - - - 220.9405 41.2 4 220.953_91.5 0 0 0 0 0 0 91774.30235 389672.5696 268368.8074 0 234862.8541 187882.8355 0 251822.922 483475.8234 273526.0871 394146.5492 333283.6707 218356.9726 0 296102.0662 346473.9367 152153.6312 0 249238.827 0 207835.5239 240217.4598 232383.4159 0 227331.3318 0 341338.3426 146778.6867 137034.5541 0 0 0 225304.7332 0 336254.2014 751487.8908 0 0 0 0 0 0 0 0 0 0 0 0 260102.3285 469242.074 0 0 433797.5251 267442.6443 0 345309.8261 157561.5163 0 0 0 371546.1819 314789.3845 0 0 195655.6677 0 320022.9927 352781.3354 199907.8611 331263.7799 285053.3861 340736.3534 331944.573 201438.1506 389612.4771 0 294522.1543 59073.93265 143018.2393 441616.2262 198611.8717 216109.3595 0 0 183372.5803 287214.2745 0 0 0 0 0 0 0 0 0 0 266743.4632 401848.3008 378178.0734 0 352900.0682 0 0 0 167514.8393 0 0 221198.1117 324899.281 321294.3588 388201.9762 399346.0537 0 318391.609 0 126573.2804 0 35074.91578 402314.4271 344220.8523 0 235433.8553 267392.7389 326522.7686 331718.5655 401404.8445 504355.1209 260561.9206 464788.8732 0 0 301589.5856 176563.7348 0 0 0 0 0 0 0 0 0 237656.2076 0 305108.6762 257963.5661 0 224605.8858 370113.223 0 327857.9264 0 0 0 425317.9235 0 668299.2692 0 160930.8292 0 357007.5648 0 0 266740.4002 131302.6736 0 0 0 363567.577 114773.4366 0 0 241962.1523 0 0 0 0 0 205891.0422 0 0 0 0 0 0 220.953_91.5 - - - - - 220.953 91.5 4 220.9532_23 0 0 0 0 0 0 338905.1899 2507806.611 1666691.752 0 2306559.614 994906.8863 7097587.781 1408110.785 1752074.689 3465423.373 3503968.736 2598323.358 3078246.154 0 1596675.151 2073309.887 358775.7977 0 1307982.477 0 585463.067 3178255.519 2215411.722 0 786820.7026 0 3807355.078 1479427.983 1209129.317 0 0 0 547578.7185 0 536568.3792 1759106.755 0 0 0 0 0 0 0 0 0 0 0 0 221500.1192 852646.3952 0 0 2971899.163 2733840.423 0 244827.9979 0 0 0 0 2768514.63 212701.4903 0 0 1614496.502 0 228198.5314 593960.7629 196084.6086 3464890.378 2846779.681 1927313.26 2527997.316 854163.3789 3316135.205 0 4505792.03 1649648.931 2450939.375 5213274.169 3277981.405 706882.8964 0 0 1897741.673 3207608.466 0 0 0 0 0 0 0 0 0 0 2526415.281 1602625.279 2324948.531 0 0 0 0 0 2915405.34 0 0 3058601.581 2488017.477 1729507.788 2380908.535 1534775.806 0 2894400.879 0 0 0 0 4717019.76 1806008.471 0 0 2745660.458 5113982.93 3143014.443 2840187.505 2815901.617 3090239.595 2676623.261 0 0 0 1825299.347 0 0 0 0 0 0 0 0 0 0 0 2847235.745 0 0 0 2091344.252 0 2510607.479 0 0 0 4230028.255 0 3526135.332 0 0 0 2142577.969 0 0 1517894.132 2872119.259 0 0 0 2999511.094 2604347.436 0 0 3249265.685 0 0 0 0 0 2926109.626 0 0 0 0 0 0 220.9532_23 - - - - - 220.9532 23 4 220.9587_128.1 3671804.234 1673393.139 1360247.233 0 685376.96 0 1114863.862 330238.8475 1168396.313 0 883166.1752 1054092.249 863640.1931 573025.4321 660947.9971 710241.8122 758367.3824 896888.3387 588041.352 1326395.026 397687.6031 0 594995.1761 765173.7462 654202.8433 735340.9935 955865.6956 887819.9882 1013160.706 521460.356 1036094.661 719495.6476 580996.022 0 799259.3556 642631.3757 1066764.569 857276.2105 1404502.664 1156516.323 1341627.035 0 665407.6693 1172557.046 773587.3355 0 892551.7047 1493950.223 0 0 729841.6517 648920.9444 954573.4969 527853.8302 873585.1333 935979.2393 784942.2455 915190.2961 643417.2495 672793.4649 948426.3984 1076109.927 682694.5534 2983520.066 2058480.553 1593961.057 1312695.802 1091888.291 1423659.393 1356235.721 687743.6406 954374.8066 760651.2185 625468 1013364.436 768357.8888 685163.8756 1201245.512 811903.6917 852513.7985 1009902.732 1103052.119 1101972.292 796240.8516 1248366.671 796541.1601 721297.166 918374.422 1379495.591 953063.6645 1335436.082 1243441.933 724144.6148 0 838033.3395 965103.5485 972817.1717 1069836.091 774331.0506 631178.0331 1227017.045 1481901.675 0 1638480.297 1362150.569 1437130.119 1124482.908 1051551.81 928755.8026 1310180.78 1342781.478 1606654.275 1183571.319 1149841.632 1643185.438 1547286.789 1790947.581 1436634.956 1425599.43 0 2260856.232 1498289.946 1522120.969 1131894.604 1368013.13 1184454.913 1529163.042 1316167.351 934457.6113 1306953.254 1318974.732 0 1377895.609 1715747.133 1265334.644 1495769.077 1183755.036 1555141.594 1344415.253 1396189.514 988685.3773 972818.0769 395399.8217 0 793231.6608 1027972.228 904380.9007 796076.7988 1742944.683 748090.2994 607565.18 1623413.4 0 1368668.921 1310497.377 819171.2109 1217847.652 1115783.491 1193636.714 1318585.545 1000076.48 607745.0571 1069464.794 1233895.485 1252995.885 461930.0711 1410044.902 1859350.378 1026128.796 896348.4905 1118689.198 1585326.991 2150554.426 1201033.869 1210052.247 567056.6637 1352006.382 0 2400613.196 526341.693 1471642.057 1612317.462 0 1427658.474 1322024.307 1634246.851 1745674.486 1130641.915 1021318.145 1355733.798 1165709.046 220.9587_128.1 C14352 6-Bromo-2-naphthol M-H Unique NA 220.9587 128.1 3 220.9643_57.4 16770166.21 8797552.282 5890511.282 5673928.862 7914983.98 16749663.5 13198943.4 12669878.31 13469958.24 15032868.38 10794379.54 10371314.22 11753710.69 13986433.58 12625431.35 13056148.65 11525291.67 11845993.38 12922517.23 13559530.23 13260944.83 15834693.26 11813663.26 14498584.17 7579740.436 15521137.56 12427389.28 12328733.22 10487774.11 13840862.87 12934077.96 13884006.7 13057911.78 10091769.01 9887282.635 12739434.73 12986873.79 10502240.85 11884856.7 13024116.73 13222467.5 6616554.829 6476123.978 6777513.136 3472267.991 7485955.371 6079794.404 5289623.301 5386389.245 0 0 2690488.427 10356186.24 11318423.59 14180646.23 11755188.19 13431122.9 12504284.39 12647768.27 12672835.04 12855532.98 13725906.55 17332099.41 15755944.64 14871243.79 11628637.58 11919040.43 12927770.23 11051419.7 13377480.03 11097039.85 12940000.05 10619567.92 10584928.09 12355296.08 13937692.89 11480809.82 11019480.69 12417526.43 11846910.58 12309875.65 12912274.01 12833197.65 13455754.15 12489586.2 12364049.71 11360687.55 11957893.64 12198368.96 13105105.56 12605641.1 12021867.75 14093115.41 13835184.86 0 2624808.528 5189792.582 0 1208402.415 1980357.139 10751133.74 10619963.51 14287214.36 12341461.06 12180806.17 13423392.91 12869278.31 13334497.57 13834578.96 12859521.91 11145888.01 10448077 15943452.83 11944476.11 10119233.4 11325255.9 12536429.96 13502416.5 12397683.96 14394388.96 10986842.26 10368401.37 12186927.22 13120002.04 10803564.47 12140307.73 12554786.91 12855278.83 14660707.02 11413961.06 13990012.71 11306753.1 12796428.68 11486628.14 14629092.72 12817362.84 12769120.85 12216980.99 15928436.19 13198038.98 13736906.72 12617565.07 847482.1733 1059413.837 3143729.627 4190862.208 2254353.948 2663756.666 10625886.01 10373208.61 14836108.02 10288909.69 10731363.58 11748696.27 13945774.13 13150584.84 13983730.27 13224426.12 11793719.3 12163678.36 17140084.42 15526946.4 16943152.94 15023290.01 14864874.72 12711905.53 11833060.79 10027621.17 11051910.62 11910123.63 9846072.45 11901061.19 8547974.743 12271316.44 13612170.28 11724396.36 11894410 10337967.87 12032954.89 10917700.57 13692056.78 11084043.22 12856061.91 13600536.78 14247589.86 12855036.95 13194235.18 2247524.664 1570130.44 3808425.131 12987003.53 220.9643_57.4 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+Cl;M+Cl;M+Cl Multiple InChIKey=OSJPPGNTCRNQQC-RUOZJJLTNA-N;InChIKey=OSJPPGNTCRNQQC-UHFFFAOYSA-N;InChIKey=GXIURPTVHJPJLF-UWTATZPHSA-N 220.9643 57.4 4;4;4 220.9644_180.8 1344608.499 408128.0849 0 259202.214 1560109.216 2328328.288 2480920.165 4159333.002 4620990.198 5082666.454 5102549.537 4823721.903 4636997.735 4981167.429 4864784.432 4888659.43 4642292.784 4881947.635 4893622.927 4937017.605 4882796.328 5090291.396 4719911.545 4996694.191 4856305.28 4775470.315 4467198.514 4553802.532 4741247.989 2693260.355 4690610.582 4712469.684 4620847.746 4600536.68 4529472.089 3192172.249 4610475.839 4886123.133 5113056.372 4935247.238 3726009.45 4895673.182 4816550.902 4835844.364 3570966.296 4747630.237 1121706.549 906577.7621 420856.9697 988207.4021 1337372.419 1334852.591 2243150.84 1058061.081 2050254.261 3761373.573 4455686.397 4783942.521 6295283.462 6460436.467 6550029.268 6523358.747 5043990.669 3275645.948 3710918.422 3841983.089 4102325.553 3420807.134 4433113.323 4657164.075 4575811.113 4568232.153 4095225.022 4227024.811 4562865.554 4717753.138 4306517.326 3323271.474 3502728.085 4452456.25 3483925.18 3399721.285 3459911.823 4624983.46 4491264.294 4466623.685 4355938.377 4462669.401 4370302.909 4646150.878 4319957.961 4265232.571 4280848.61 4252636.595 1029295.059 908134.9125 587815.3226 1174694.372 1251781.507 1502536.888 1206309.065 1305892.581 2686497.646 3999907.551 2583115.201 2836844.511 5139808.834 4238032.055 4234212.27 3041287.211 5264367.341 4009826.798 3185102.661 4083461.528 5086475.834 4080187.599 5184625.528 5262448.625 4208746.371 4220691.42 3701384.006 3775549.752 5256673.627 5111118.338 3826150.267 5162778.477 5047712.079 4953060.112 4117764.99 3892948.77 5259519.615 3465928.619 3941400.355 3825725.935 4151143.185 4912385.663 3983321.728 4827851.472 1650413.968 5015233.884 3356228.128 3665668.78 1668093.908 1608622.14 1585272.684 2230540.56 2256455.088 1842026.925 2869896.929 3068370.534 2298908.497 4136867.564 4537927.774 4953966.761 4402727.584 5592915.963 4792939.393 2584568.961 2523282.541 4686262.513 4964147.821 5066980.798 2467684.722 3625598.874 3786412.561 3618807.587 3575975.189 4202769.016 4225442.174 5163313.657 3708125.617 3389133.324 4747651.782 4946922.345 3575746.011 3749164.506 3684098.053 5643294.809 3660178.973 3560223.875 3537407.011 2035101.689 3581804.209 3450179.764 6177078.862 4554493.423 3450675.691 2830466.045 2074012.226 1723313.956 2723830.022 220.9644_180.8 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+Cl;M+Cl;M+Cl Multiple InChIKey=OSJPPGNTCRNQQC-RUOZJJLTNA-N;InChIKey=OSJPPGNTCRNQQC-UHFFFAOYSA-N;InChIKey=GXIURPTVHJPJLF-UWTATZPHSA-N 220.9644 180.8 4;4;4 220.9918_22.8 16937895.15 10014161.25 13259580.97 13581075.61 33626351.12 32024063.19 11067732.39 10405690.73 12414525.65 14502872.21 12920743.61 9032307.1 10744636.56 16550534.96 10001823.12 13611835.27 12029096.14 10402559.3 10599940.86 12197935.71 15446002.62 17946367.17 22572279.6 15944961.45 32073677.66 32051657.04 10634592.84 12654349.14 15976430.73 14046072.08 15727428.68 14964831.35 14288885.69 12792651.62 14779871.69 15002763.55 17254564.02 19219348.63 13863787.12 15380612.24 19231862.75 22167750.83 16319850.34 15181795.17 30397913.67 32576714.81 15324760.56 15566745.13 10629308.78 16125684.36 40086338.34 37326200.99 18628365.54 19220236.69 14958111.02 11641662.11 12893859.86 11754381.03 13343073.18 11997818.81 11864457.06 13664359.53 15644740.66 14594488.52 13710046.24 13419224.66 11147976.67 13667963.3 11146132.26 12973289.79 13101530.36 14731179.26 19758071.81 17875314.36 13243792.19 13671321.52 12930205.46 12081838.08 12766104.17 11420325.87 12517536.82 13398032.74 14414911.57 14829878.84 13355961.3 12621310.38 13751264.84 15522062.07 15977823.18 17991909.67 15732159.84 15282665.75 25715601.46 25622024.98 36529152.74 30179077.42 15629464.08 13787176.02 25590600.95 30527982.75 22619155.68 20303467.27 7948221.174 6780781.494 12097283.39 16058913.29 13886507.37 15348851.04 15016552.17 7002508.925 10323865.5 8642225.952 16018008.31 13639479.11 9561247.842 12218556.11 11270677.54 12982279.57 12906718.57 9668132.658 22788847.1 19594664.71 16759641.14 13513163.04 10213506.62 12509386.24 13090978.12 14861927.94 15721220.34 10623413.12 19664989.2 15210248.7 13488543.81 14854002.02 23163850.36 14141388.07 15876940.21 20707216.31 18711894.46 31161473.39 29120439.35 29710666.01 25588988.68 26431890.91 14046956.81 11202029.24 6085455.247 7136075.257 19100502.58 15688374.92 12448993.32 7509888.151 8728628.834 9137496.758 17036829.72 18880461.45 15863610.68 17622362.66 7536297.616 10473674.86 26050061.12 24937254.88 20436306.4 18527105.72 15961288.6 20103880.05 10995963.29 15194331.77 14445087.4 22574566.4 17868762.9 17395836.81 19798579.97 11118902.68 23257203.8 25303843.8 21844413.96 21489168.24 29085009.86 19508758.74 19261132.8 22591297.21 15407999.25 15139415.47 22602472.43 26521791.06 24059078.87 6255597.779 10077899.49 13681939.54 12734038.69 220.9918_22.8 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-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA;NA 220.9918 22.8 3;3;3;3;3;3 221.0112_21.7 683053.5215 8683037.254 1308194.683 0 0 726481.213 0 1403383.79 1082302.053 356498.3295 1022649.731 1967243.54 695095.1903 385894.6366 1415272.599 2077528.455 4274897.111 1448089.604 1180717.987 724320.5048 1353692.926 527971.9575 744347.473 584097.1562 1381280.508 1293408.83 522866.5855 1287167.518 705376.0938 0 0 0 1234117.134 1094839.413 509755.0696 0 1169438.582 891215.6346 286189.3953 0 425668.274 0 1896776.323 1277306.216 1255323.595 0 1152107.669 1459827.248 11009390.53 9654182.188 2070702.327 1953223.141 0 0 0 1736016.15 1031678.735 614319.1985 591501.0238 831853.8868 1293565.91 573772.5292 1245409.913 0 0 0 809205.522 911455.6679 0 0 1466057.718 0 690435.9353 555318.2562 653283.9246 927493.7564 1326112.285 663729.2497 0 473645.6795 0 599567.6648 981840.6011 1288378.152 1003932.997 1111263.977 0 539846.1364 0 590302.1624 0 1775356.65 1369315.142 0 0 1651908.35 9308827.029 7015415.682 1152574.5 1372057.269 0 0 1251956.892 519407.2306 1184262.299 0 278678.1731 617758.9103 0 751852.4873 2604261.757 2141379.095 0 2073704.146 401957.4496 966851.8194 930649.1817 639664.1639 0 806557.3594 0 525418.8793 0 0 8087890.771 2420978.5 303431.8018 1096616.283 1292299.049 6292916.289 567298.0277 980290.0775 1067716.141 320525.7721 424670.3382 729455.0928 888117.4667 294113.4189 552925.7883 0 1092322.737 699115.7323 857492.5246 0 8802690.92 8621185.219 1099600.385 992029.8655 114388.1186 0 1233445.508 0 0 186118.4745 520628.5565 0 171081.4017 1223163.866 4518854.635 596628.3938 519805.4114 0 909187.3846 1227471.369 902522.8445 0 2394583.688 0 0 1415954.915 5530644.348 720236.5675 1052569.217 2781538.584 1800076.497 349332.5002 2845508.763 1116270.407 442991.4342 1458729.108 448704.2545 844853.9944 467466.6591 522858.3524 0 0 370962.0712 1452011.204 974923.5901 9678123.172 1368645.752 221.0112_21.7 C11033;C18565 1-Aminomethylphosphonic acid;AMPA;Glyphosate-monoammonium 2M-H;M+Cl Multiple NA;NA 221.0112 21.7 4;4 221.0318_37.6 5441284.856 4284163.853 2623600.65 3344622.634 7965091.804 3333945.014 2798606.652 2911640.961 0 1763015.326 4354436.307 1054132.151 7447835.214 4253958.704 3356867.64 2343787.76 5418000.608 6364349.268 2132662.692 3310557.835 4387536.239 875118.9096 5545078.951 3504461.797 7333494.387 4734915.962 6395657.433 2117311.231 8678491.792 5520004.39 0 0 127673.185 2475751.071 0 0 4281440.441 2828460.528 0 0 0 0 4389928.165 5073041.494 3896435.805 3996709.724 0 4779555.812 0 5708789.977 6266039.611 3978773.636 5612498.679 4969659.366 2769359.127 2947715.108 3266813.08 1832453.112 3025627.871 0 0 3916096.594 3772431.795 0 3298570.971 2372058.436 2863951.323 5665126.584 0 6429056.667 486357.9416 0 7667600.801 3229274.445 0 556325.9494 86728.27682 3687219.22 0 111049.0779 5381863.722 4493578.341 3632480.217 2263214.398 5654538.818 3153183.318 280346.1899 0 3875209.557 174123.5382 9912059.649 5700799.517 4445263.716 0 6251085.653 3758945.139 2868066.548 3188337.137 7151014.922 1995846.398 7364327.037 7662805.287 4772532.091 3633907.326 3244245.233 688555.3537 0 1507325.454 0 1483691.273 4399835.857 2585093.789 0 3896136.413 637514.0133 3058618.111 5058056.51 7062344.28 1144445.145 5845792.914 4741253.494 5173459.789 1740917.696 1980764.687 1097087.18 797833.6047 6764461.147 3577786.091 828186.5941 3478871.909 4368501.76 3591642.629 585868.1942 655218.4193 8710935.777 673693.1344 8195074.876 1670859.014 6216707.475 6928983.002 3218908.615 3565810.693 5415261.306 3239091.785 3342233.975 2115026.306 2432317.458 2916536.797 3507273.536 4382947.211 1201672.343 5803750.263 1293654.88 3834468.345 4335913.485 1053390.865 4604384.642 3379266.36 0 692814.346 12772805.31 0 6497154.261 0 3687224.025 0 5624280.788 3302143.519 5024080.723 2638184.427 3788337.729 2801681.14 580480.6629 4571536.007 4917783.723 4646735.414 6455190.202 746244.6586 3005734.719 3729618.13 1176710.411 1186601.288 2234276.09 1838257.73 4975601.149 0 3528879.902 3665166.104 4537847.546 2467133.482 6702938.151 221.0318_37.6 C19521 Semicarbazide hydrochloride 2M-H Unique NA 221.0318 37.6 4 221.0466_23.2 0 0 0 0 0 8539973.997 0 0 0 0 0 0 0 0 0 600576.3863 0 0 0 0 0 3578166.092 3710909.826 0 2365220.075 1684077.097 0 2650321.969 2891724.4 1933436.606 1633546.433 1521513.674 3426483.428 0 2882417.221 3214446.434 1937060.201 2585065.112 0 3986488.954 2372494.212 1522395.826 1958687.72 2339967.919 2316576.395 3517779.305 3105370.408 3071467.215 0 0 3255480.127 3204946.586 1789184.047 1952272.417 2786640.573 0 0 0 0 2118806.878 0 2696176.049 3104646.186 7406726.288 3289187.513 1128321.45 2839178.225 2292948.278 0 2527654.327 1303812.762 3149137.798 2603213.235 3205420.35 0 3754893.758 1637292.289 0 0 0 2733552.982 1021898.014 0 0 1938373.104 0 0 2533287.159 1897338.407 2045146.314 3022134.402 2016969.964 2086165.255 1771552.576 2275439.974 3185110.976 1390789.408 0 1816949.037 2199458.647 1662092.31 3514991.972 1195727.31 3097030.816 3542676.816 4748152.376 6850353.512 1851317.866 0 0 820689.6713 0 0 0 1120350.385 2215641.48 1445716.154 0 3536941.055 1625528.742 1539927.487 1388305.7 2217877.041 0 1852128.549 4254587.147 1971738.349 1281422.236 2594869.737 2662700.84 2322592.868 0 4191882.861 2963432.753 2953499.26 1667460.502 3152731.653 3016899.215 1323926.692 3796307.466 2193957.995 3267591.69 2104119.54 3105941.384 2973506.498 0 0 5609748.491 2734667.883 2891193.498 2964222.288 2064463.946 0 0 2367856.785 3470497.86 3753589.41 2491536.51 0 1427620.769 3311585.39 0 4969310.698 3326952.565 2724531.438 1445709.017 1499891.456 2477405.494 3827394.448 3103581.58 1004196.725 1766177.196 467679.5842 732975.556 2175251.705 3028518.558 0 2154743.206 3525154.936 1720338.628 1714330.073 1879664.466 2880711.265 701606.1665 0 0 2137515.614 1705806.077 543395.2639 1707679.641 0 221.0466_23.2 C02730;C09271;C10496;C12264;C14106;C14107;C17479;C17480 2-Succinylbenzoate;o-Succinylbenzoate;Succinylbenzoate;Leptodactylone;Sphagnum acid;6-(2-Methoxyvinyl)benzo13dioxole-5-carboxylic acid;2-Hydroxy-7-hydroxymethylchromene-2-carboxylate;2-Hydroxy-4-hydroxymethylbenzalpyruvate;Fraxidin;8-Hydroxy-67-dimethoxy-2H-1-benzopyran-2-one;Isofraxidin;7-Hydroxy-68-dimethoxy-2H-1-benzopyran-2-one 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 221.0466 23.2 3;3;3;3;3;3;3;3 221.0518_23.5 1771145745 1597532465 1619896788 1855848952 3613813294 3516955723 1221750987 1290145622 1385060065 1619433452 1572119641 1087129823 1285164068 1932920118 1177000036 1688291418 1443297043 1245552358 1269021553 1339497742 1831365360 2131672694 2517249033 1830285842 3267272684 3615463723 1237155483 1520438738 1863374400 1610842016 1797152337 1702566979 1655191194 1582037294 1680771854 1582401489 2047500448 2217080399 1541804431 1735228499 2239593134 2496056549 1820932892 1816696554 3042169581 3462949318 1595098434 1130009971 1632759122 2181108520 4096845450 4067164405 2124002556 2102307009 1582678866 1383241722 1503923489 1380973730 1367551428 1452217812 1385209565 1571113336 1784392633 1625644451 1594564186 1471971466 1324823825 1610067750 1337694521 1521435898 1540184252 1716426851 2149921572 1946266105 1546289333 1591246232 1499961309 1426490073 1432437082 1370925706 1476714858 1572146582 1652494949 1694560530 1562693236 1456299233 1496721173 1620411234 1816987405 1992016989 1756335249 1730639510 2820950155 3009497109 3675853767 3674098620 2124064419 2317594086 3230946153 3259558312 2255545009 2075406354 1035974144 893083701.4 1355074063 1530559971 1370744137 1780734978 1719010755 946054739.3 1304731847 1095426447 1730075821 1299131893 1118220231 1466809119 1354881948 1519266946 1382936266 1246934403 2370372309 2153588805 1799157736 1483203002 1277867571 1545135255 1542970025 1677914654 1795753912 1309809865 2124266687 1504923252 1571400548 1742950147 2481345147 1606668332 1807590256 2244690253 2027713530 3122154035 3490263697 3239671233 3178838328 3044993394 2257513977 1785558243 1174141268 1206636765 2111060076 1709646981 1477961880 892458627.6 1034841518 1007389130 1884059444 2094180921 1713063152 1850141417 804284810.3 1227277360 2883787076 2724400073 2348747036 2076295574 1909698200 2192293805 1257683109 1670002330 1580065002 2578091606 2083015199 1888110475 1284515093 1220882523 2738262651 2969334841 2527039150 1378401021 3279484791 2264427198 2259922970 2542296783 1742521984 1711836553 2518458845 2775473901 2601736233 1443362135 1456017268 2132223365 1617888506 221.0518_23.5 - - - - - 221.0518 23.5 4 221.0656_152.6 364362.7837 328968.3419 290498.3331 481660.0254 444632.8215 245864.715 428413.3604 289102.9588 395246.2684 619425.3465 221514.1619 515831.9846 446836.7503 1371175.966 988782.9072 497326.5624 808228.1076 999534.916 965639.6542 1140086.043 907190.7004 1106496.431 1239264.368 1274320.323 1959012.59 722303.6025 1035315.746 2212824.424 1075047.311 2837132.268 1620796.381 1785422.305 1810767.839 1721602.29 2404797.966 0 2038745.593 1323847.167 0 2486761.496 2829108.866 2261544.126 2419517.071 3321509.113 3143355.261 3048820.534 644931.1791 1352569.563 847585.5255 3561723.812 780924.4138 2396677.11 1144676.337 3065316.798 0 0 0 0 0 0 1343466.093 0 2735710.272 2533235.214 1398403.947 749630.2415 858156.9496 634007.4259 913179.886 621095.2978 649073.5645 1151515.465 965124.4545 539532.4117 592162.6447 872674.0947 868309.8654 712674.0438 584280.7759 912469.9672 688099.4601 767183.4055 990785.8606 800142.6529 1034092.443 657858.6163 833916.536 1087673.598 587547.018 1069298.483 1399716.758 1641014.823 1497951.569 0 1258387.877 955033.9069 1202973.023 524966.0899 319433.7924 266878.6795 863990.6419 1984179.617 1159236.365 1190641.014 1255147.568 1030719.565 644458.0015 1436801.281 713899.0638 0 1849916.803 814980.7797 326910.8112 2076022.263 2450664.233 900626.0989 1674135.094 1371356.556 1918340.726 718366.2866 1231104.297 388045.1248 478711.57 1050283.689 1197937.148 0 802984.3425 1602612.732 1683942.016 1026989.83 1775831.008 620224.1725 2919296.518 1798198.844 2755739.377 317722.1369 1873191.538 2931825.71 1963385.973 1524956.938 1789663.74 2216737.983 1483139.719 1235526.074 1524890.794 0 247256.8243 399445.9631 191971.9059 1069076.324 0 882192.4249 798051.4413 1235458.648 1021010.835 2238138.111 1341240.598 987304.6767 1620417.998 649152.3262 1410786.616 2359486.108 1206315.963 2326633.312 641356.7043 1940535.554 1412360.859 1670152.023 2241701.172 2055310.983 1766161.738 2032047.152 809534.3387 1719930.93 0 0 1076293.785 1761716.377 1244949.578 1720164.006 2374742.306 1837219.4 1598897.31 2114738.501 2342324.755 2723021.819 2549392.899 439304.0109 865561.5942 855674.5936 2228580.448 221.0656_152.6 C02655 6-Acetyl-D-glucose M-H Unique NA 221.0656 152.6 3 221.0721_23.2 0 5303208.353 3751303.917 0 5703064.674 6237034.684 5565098.554 5322519.313 7800721.379 0 3865929.072 0 8816223.811 5577984.046 6094237.58 4500502.226 3653626.98 2644963.693 5507739.573 3145764.904 9042882.609 8406400.306 10613590.82 9202895.631 16091935.03 11894727.42 4118417.81 4254168.014 5000519.241 7516189.219 4937007.003 6551140.755 5871986.075 5087424.77 6492206.613 5715634.514 6174325.966 11065879.09 7730164.638 6736417.15 8256429.079 6730640.053 5915906.677 7422966.683 14088044.72 12695257.26 8180296.086 7100372.54 0 0 12142853.65 10868199.23 8547326.964 7752177.3 4152897.436 3523961.165 6414851.563 4287426.327 3430109.904 4687849.841 7737583.98 5304681.074 7831910.605 5513445.266 8858453.49 5113295.625 5711864.602 5903153.488 3525396.836 5028989.799 8363248.972 6098438.407 18320324.4 10472377.89 6334841.191 5730288.049 5528329.339 6936606.021 3974993.084 3497925.214 4217274.193 7136886.209 4933310.076 5707271.552 5671774.106 2532312.627 3923121.302 7368272.282 8223795.068 7759772.469 4487471.266 5732559.483 15330538.96 0 8579321.229 10863465.06 8893631.442 7529668.018 9944243.977 9307355.968 3383046.43 9025661.787 6042858.176 0 5579796.987 3569648.669 5867271.395 9365092.355 0 4720659.71 3276938.591 5655714.966 8061616.973 7102135.668 5919814.573 6665985.835 3852377.465 7191035.901 5078240.789 9291009.849 7869601.119 8553177.225 6750497.657 2204177.406 0 5484377.83 7065629.341 5432861.606 7877293.205 6548903.905 13326053.52 6647085.901 7694498.049 5570644.141 9577923.941 4069359.765 13022999.48 6515153.194 11425712 10298681.6 0 12945598.42 11039719.62 8307837.691 10568939.21 7412364.552 3805840.387 7163324.374 6567670.552 8008842.288 9450560.818 6781473.612 6323437.618 8597894.199 6311828.393 5255720.623 6483416.668 8472368.926 4970149.858 6519647.617 8354506.953 0 10603795.39 7924493.302 6661889.928 2480951.658 0 7600247.207 6331749.33 10822828.54 7664886.492 7512963.066 5913416.741 7271377.559 7531164.337 9992399.191 6919975.839 6806058.487 6587620.521 4577623.031 0 8278108.252 6347498.404 15593623.65 8526191.075 6496749.279 11800951.01 4445347.33 8398598.668 6192370.893 5970642.858 221.0721_23.2 - - - - - 221.0721 23.2 4 221.0807_275.8 1472034.082 1688494.608 1966526.35 1214642.47 795670.8399 916716.7483 2173536.626 930968.7263 1123787.892 921059.7417 1133664.216 657844.1182 833773.206 972022.1425 1239577.196 1042698.889 719587.2496 938604.8173 1227055.943 613954.2615 692160.8027 1034804.481 975218.4455 1123776.61 1368189.124 1174127.66 1376144.103 1070309.127 1015754.931 1084597.922 1781831.405 982376.5014 893150.2121 730098.3802 1256870.19 971786.0941 1717310.325 796976.6774 1138777.707 742854.4943 1576066.098 807979.7982 1445485.32 806504.4215 1331461.183 984524.9871 823322.9432 772122.4155 597241.1451 1118845.287 1531942.97 753791.9801 1257920.639 1184476.091 1367763.813 635016.8635 923952.7358 1471095.585 1319751.368 1214511.498 900572.5738 1024959.45 1015821.043 1455505.607 1132760.293 2050174.81 1022225.802 737069.5438 718431.8799 877228.3727 1335066.059 1400227.821 1352870.112 1261919.738 802636.4859 1668551.28 1353465.637 654111.4788 964928.0057 735965.9164 1062824.413 1007666.91 917055.9941 862288.1708 1281338.312 991600.7596 741410.8919 984318.0584 946329.0927 1595880.511 905010.0242 680450.3545 886590.2957 946664.8311 583053.9901 2225293.829 1293042.343 1407050.377 2054295.586 862166.9378 1189046.284 1395618.017 1110301.315 1102299.778 1300064.615 969995.227 1261960.465 1255215.699 1106750.307 958081.3044 1089393.82 1090506.039 915213.1547 715215.8245 724859.6713 974914.5161 1344465.835 1147118.131 895079.2161 807558.7401 1390025.118 931317.8276 944484.391 802752.2011 913843.2209 632883.2966 1032509.971 1055639.839 1033261.638 1142890.211 1136531.603 1349652.338 1116293.175 1028927.988 826632.9108 694899.1316 1545237.754 1126883.42 1134969.623 809868.2578 1188778.658 1122743.056 2212155.577 1623463.991 528756.348 723715.6151 1000269.903 669549.5671 1177652.934 1247903.03 1100341.835 1236273.063 1266042.142 1330342.588 1050470.559 910125.163 1149480.077 1204429.833 1062696.116 1217238.137 995032.1143 1608310.881 881034.6265 1275887.422 917766.1361 1511771.533 843075.1467 1194258.644 1214975.868 663020.6393 681185.7817 867855.2928 1303187.371 942942.6479 1065491.848 1126528.35 1170884.173 796750.3372 2827403.759 867357.9267 975999.9653 934685.2601 733107.6084 929449.5536 858928.04 1171632.478 1030722.036 1471850.702 780352.1807 892143.6261 1188605.4 221.0807_275.8 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 221.0807 275.8 3;3;3;3;3 221.0807_37.7 1982970.417 945610.09 3772703.425 3943080.455 388010.7605 647706.5143 502399.5791 191011.6128 779533.249 312191.7909 459296.5703 279765.5076 516621.4323 107588.1195 90215.29008 229348.4906 607630.1746 2673312.443 229625.1788 193534.6285 107867.7407 185441.5359 661683.9433 311764.3978 519156.1804 386526.3378 335591.4211 642596.2342 211126.6016 5749801.36 122931.8096 237678.4651 352409.7569 423012.0171 551702.86 6276594.868 78936.58285 199490.4765 178305.7479 71138.19594 449435.2437 313138.4805 261491.242 275606.9452 449058.6909 278019.3416 3989142.812 3865717.842 1025504.099 698800.6721 3398111.202 6014489.741 634950.9749 569401.1348 638723.678 674461.4559 546218.3584 350552.4348 694663.8566 442277.1056 585303.7388 509593.5269 550117.7093 1552370.526 718317.1503 589104.9895 637895.5363 493807.1897 645572.5213 546458.6778 584952.6026 333885.5321 614267.1569 453236.5524 579598.8782 510478.5043 482243.0516 494335.581 661754.6328 478140.2337 613149.9053 610187.6962 600642.3967 521593.4061 648652.0352 649478.6198 643487.504 447277.6176 656497.1918 730538.6633 585638.7845 606215.9381 689158.3105 611130.2881 5356483.817 5271276.058 679797.0136 701783.9325 5053506.079 7264990.063 585968.2359 567339.3867 509021.5367 260810.7809 591596.8208 506118.902 679580.1606 578865.3673 512452.9195 455110.6179 453117.2423 521946.1164 648377.4906 461722.8415 895004.0896 577423.1843 710165.6097 526883.1007 1097846.89 458658.3984 662883.6174 609742.0716 562561.34 665274.9895 561080.0098 530055.0681 383669.5813 364836.6447 1291056.869 616514.0158 632998.1203 607631.5154 1071980.245 505715.9468 663007.8445 527841.6852 602720.1072 854940.3196 698745.0656 925067.054 679730.4859 573353.4411 4105503.828 4482748.203 1043267.598 522117.7482 4888686.191 4525634.104 0 420839.9626 465332.1671 354139.6588 373327.5943 361928.125 434524.3928 611424.8243 6530335.006 2105008.65 470371.9878 395940.5809 370510.5912 430414.8093 352042.8009 447884.7218 295840.6497 421808.4418 814424.4809 408409.8708 346231.6864 361071.9817 443847.3201 459254.3145 434404.8864 604333.797 646724.6023 500843.7104 382246.1122 595579.0027 742086.8248 398084.5244 293546.6063 514643.8227 382323.5523 665933.0928 0 501763.431 442007.8788 4225725.335 5055360.705 504645.9236 679640.9462 221.0807_37.7 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 221.0807 37.7 3;3;3;3;3 221.1119_22.6 15702131.89 11414331.27 13267970.65 12434742.32 32466790.4 30903106 11070751.04 11438498.48 13101690.05 13809243.33 12986876.63 9642789.257 11236035.73 16188035.07 10442228.7 14365626.84 12211379.51 12152746.99 10510028.41 11741544.78 15427713.35 17806826.05 21865011.62 15910411.26 32078539.32 30763970.04 11148532.88 12745847.01 15593041.36 14284200.28 15440415.01 14507801.83 13955056.84 13001653.53 14205764.42 13503000.9 17256411.54 18865713.49 13686718.42 15219373.55 18169900.45 21438484.58 16015261.71 15762528.11 29340293.43 30569423.02 14061174.06 12201929.08 12146803.63 16359570.04 34190227.99 33415177.95 19074151.2 19012060.39 14417916.6 11441050.92 12873047.28 12973636.56 12440483.46 11593352.24 11688767.01 12990068.27 15861044.81 14206075.53 13348142.58 12667395.34 11044065.54 13348336.02 10793140.64 13050800.7 13132564.33 14981153.56 20204188.54 18221458.08 13265438.23 13615542.33 12745105.77 11903999.49 12309959.37 11417061.61 12468564.82 13504599.74 14163869.13 14760899.91 13213606.9 12364353.11 12597538.61 15761556.91 16340700.75 17938191.81 15688613.43 14978658.74 25981824.71 25632592.74 35839496.41 32110332.44 15495169.77 16722213.78 23745218.19 29824007.6 20818472.86 19681507.12 7857581.356 6720243.585 13569682.76 13658192.26 13303234.54 15168878.81 14635036.75 7397330.346 11298823.13 10359081.92 15808392.78 12682232.18 9381225.417 12512627.89 11423050.91 12258965.77 12918959.82 10639809.54 22238269.85 20238280.43 15701484.69 13190757.76 9989760.028 12737321.98 13118766.44 15112609.81 15391219.21 10374736.9 19102156.71 12566353.9 13150333.04 15046253.58 23126865.25 16374561.05 15664750.15 20455534.36 19006865.41 30608726.73 29239090.84 28518386.49 26310380.82 21240278.46 12761130.56 9616543.365 7813536.427 8285250.566 19107406.19 15481750.05 13140963.67 8298750.055 9595636.265 9559832.813 16203446.37 18010224.64 16309100.57 16960215.45 8464088.937 11787494.4 25222275.57 22906481.56 21687018.99 18435213.38 16091419.61 19523253.34 11360478.39 15464899.5 14001878.72 23210269.19 17961650.86 17446404.16 15004153.16 11309054.45 24469805.92 24965574.64 21903037.52 15640266.88 28001252.37 19753156.35 20140184.37 22492196.56 16077212.61 15509395.56 21970711.34 24813553.84 23946417.9 7143466.122 7390044.322 9813190.237 13464842.05 221.1119_22.6 - - - - - 221.1119 22.6 4 221.1172_192.4 812141.0179 626703.1803 509695.23 334576.8626 334153.153 468832.4897 564935.2133 301268.8478 143907.2434 290512.6553 398006.9771 408914.8798 588136.4062 855624.7272 757576.4308 291120.4484 743227.4352 345881.8145 832503.1981 791291.3337 356203.5063 475363.0125 501979.9074 505517.1681 499510.6487 319771.4666 640681.7872 495453.1933 144929.8593 417184.3574 490416.9212 206944.4347 324793.7738 352715.4403 458731.0634 203769.3108 289077.121 176766.4752 157635.7505 195945.125 395214.3026 360421.8761 403810.3698 289652.2234 266278.0554 349094.7072 454943.7029 292967.3143 231745.2502 296425.1411 535993.8797 512029.6343 173072.9386 664503.0281 238413.5513 150111.3684 448654.62 628724.3516 280445.6327 190329.1403 521234.7173 584918.8705 568755.6541 655121.956 897858.4998 439464.2029 673277.0148 282030.6931 247578.4963 192933.0854 312512.713 320400.9646 346930.9469 355906.0089 476134.7895 288949.4605 356290.4063 577165.6982 259962.1908 428878.2224 488526.9746 384977.4138 270894.3605 226145.2532 262865.6262 242849.1732 227166.0676 563911.7064 292915.0061 264258.102 381971.7039 226122.4827 836965.4732 1363424.742 497834.7179 323339.5207 358024.44 341213.0794 230632.2144 236508.1183 1010134.864 764713.5973 499612.0586 282990.1137 685362.3815 517718.172 573409.7885 346117.0845 339878.1217 417825.4837 428147.892 417835.1601 293339.2289 502307.5197 433947.5458 391204.9026 323038.844 435283.2776 502595.8768 312169.5249 393909.266 155982.1862 268655.0912 239595.2805 252716.4939 454531.9816 375412.9997 163520.1104 587237.7671 229674.2497 217849.6753 1027851.212 461015.1771 407584.3573 291719.3977 712292.9948 230158.0702 174198.9977 498057.6399 334959.4084 256206.9689 502850.1728 437976.0293 336877.6601 393761.7975 508342.5542 337153.1453 596744.2509 496772.7458 663122.821 171162.211 496341.3302 332350.9255 560063.8757 409221.6021 271846.417 241067.7296 253697.1015 185411.7635 254740.759 344660.2239 891143.2874 159322.2795 316725.9217 497146.6766 1264145.081 503969.7968 298811.5687 152986.3855 487947.1427 377008.8624 289792.582 703620.3596 596037.6892 242973.9393 436209.0781 576095.7385 261531.7881 193441.7871 238450.7724 555910.4537 327710.2774 279549.1116 518821.2662 229056.4596 748842.5412 515535.1403 234998.331 366245.7956 513620.28 304079.5276 221.1172_192.4 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 221.1172 192.4 3;3 221.1172_57.1 5778059.018 3035110.025 6008710.724 6092850.837 475277.9139 420050.2648 333292.1298 279418.0195 423185.4745 311860.9134 305229.0155 133738.6286 285363.468 239427.7775 286125.4213 538504.8283 5752509.105 1247925.135 1455670.671 338305.5337 224918.8586 401996.811 281305.6171 289517.8422 854844.8928 536450.1818 215438.002 326704.2067 169901.4035 405146.679 248767.0297 259661.9942 182174.5218 172404.925 280976.7741 335306.9501 213553.7233 226706.3375 335781.8226 166042.6839 198510.1926 194170.5158 153470.8689 512320.4614 329474.3426 1072799.221 6493635.52 6470862.104 3106789.505 3182431.635 7975433.968 6803135.666 803209.1525 873826.7159 656743.3489 461031.2404 524820.9952 406964.5236 462820.2052 458738.5121 710295.4209 695145.8428 367990.1574 641543.7974 506839.8634 566506.8179 500206.709 388880.221 432586.7398 405023.6237 489053.7887 524695.6588 445491.9509 592287.8203 493251.952 431697.698 568819.2937 408744.6222 458680.4785 438965.9974 384415.6676 463270.7713 362110.2302 525062.8016 429633.4768 529441.5137 481137.448 372922.2033 424651.8606 497118.0344 445499.2051 483252.0456 738569.448 730607.9701 6258251.797 7753233.976 3347501.222 2420573.287 6235128.811 5579500.041 451255.1999 439341.2906 359182.2793 398197.106 353679.4883 241302.5065 356034.3326 371700.6766 472811.8454 306423.7704 246443.6683 479233.9544 481573.5535 1838563.004 884183.4921 326481.4274 243831.7837 4443471.703 371626.5781 316343.7556 696561.0471 524283.0252 417849.5256 325617.0627 332678.7591 8104296.883 320429.1019 437115.4983 210485.6719 240702.9821 452757.7337 335283.9075 240373.9704 252639.9364 277791.6015 329957.3222 500435.3524 330893.3036 464169.9712 457888.6139 462438.4055 445877.9156 6107675.082 5893220.46 2445462.948 2717132.971 6517449.284 6160215.906 330445.0137 441811.0926 212605.8532 338345.4874 277836.8658 315921.3314 298558.7923 419134.4656 491916.2206 373579.9129 436400.4219 288975.0665 260842.3581 390638.8092 268661.8379 290489.8916 269830.3204 615177.5738 404777.1769 424581.7361 415055.2822 325578.9345 329216.887 362417.6512 478214.3394 443582.7941 364241.2025 324394.8632 502803.306 352998.2857 406793.5548 387881.2853 3452184.404 323132.8478 361350.4959 288248.4927 317002.3811 506147.1045 631892.4998 6723486.171 6547374.027 3018095.849 6057167.471 221.1172_57.1 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 221.1172 57.1 3;3 221.1534_190 1414534.01 4710817.638 2900871.181 2584766.369 1126597.096 1251037.035 855223.5929 975739.759 6504997.222 1247804.353 1475173.282 1217842.886 1058683.052 1207741.374 833973.0406 799251.1649 1063620.689 1185259.135 1086758.622 1206632.955 981061.5555 1398208.223 1069555.853 2829714.058 835221.5588 916723.2635 1066974.658 1587080.514 1348631.852 1499569.387 1383000.262 1654612.874 755430.2549 1404072.101 1666954.492 1691270.646 1223519.634 1253075.654 1403560.218 891035.5705 1557249.741 1488236.931 1850563.402 1889434.794 996841.796 885869.715 3344745.148 3924308.59 4908894.409 1776820.753 1926020.047 2431416.125 1283383.328 1451127.281 1888387.018 1339718.607 1935113.412 1256425.58 1348375.245 1216659.528 1248407.623 4920503.53 9639055.892 1329547.062 1377649.487 1220516.346 1415276.508 1662138.023 1293458.054 1227595.227 1603812.062 1138296.185 1034199.081 1040770.528 1526458.964 1528476.22 2423030.071 1346317.09 1261987.476 1889823.822 1357272.43 1365355.549 1500753.856 1345092.872 1301289.304 1265770.581 1160428.925 1375989.468 2319697.352 1492255.963 1294630.049 1322965.678 1081133.901 1087497.153 2163342.46 1557228.933 1768410.667 2102251.039 3075748.356 2961657.39 1314726.928 1499675.67 2156868.977 1895545.088 1800248.118 1707978.273 1609834.355 1614562.833 1279117.252 811271.2438 761961.2779 794116.5108 931291.6778 1115104.563 969698.3871 8031426.413 1033592.494 1377131.515 541089.3723 1133556.463 399770.6999 378030.5363 1179010.235 2259015.18 1671964.413 1480521.926 1493857.597 1586501.799 2428940.901 1057158.186 1188100.138 1089047.411 1325512.703 1615995.742 1718031.159 2061512.352 1995166.961 1298536.395 1350535.652 4900251.793 655977.1433 454171.9364 2445788.538 2472821.152 2175269.136 2711434.964 2400216.474 2320411.926 1333305.388 1356772.144 1562308.186 1347862.722 9332971.634 1480381.819 1355066.097 1348788.683 1243277.311 1370860.577 1519351.756 1145964.799 1255238.308 1290290.971 1255489.988 1199342.397 1320089.333 0 1097288.961 993815.0076 981570.1496 1338734.864 1036074.689 1526883.013 976549.7669 1198157.622 1270578.004 1301778.97 1110339.102 1163483.692 1213374.21 1284719.717 1310205.222 1234573.574 1274292.477 1122675.19 1205032.053 0 1046657.674 2188080.146 2311148.362 2907258.578 2748617.643 221.1534_190 C09715;C16977;C16983 Rishitin;Isokobusone;Kobusone M-H;M-H;M-H Multiple InChIKey=XSCYYIVXGBKTOC-UHFFFAOYNA-N;NA;NA 221.1534 190 3;3;3 221.1534_73.2 157116.4111 237647.7233 409935.9343 429388.3222 95884.6282 89208.21444 84431.75824 74098.51508 79508.20693 79187.83029 65280.32643 83637.89573 66471.37078 68426.20709 69973.58745 61487.42779 78994.62701 830864.2381 81387.49098 88953.61712 72768.89561 94044.56115 125471.543 130998.2594 91678.76067 80504.0433 63367.33831 76909.1091 71478.36786 92811.41804 85660.39078 185990.278 88702.27745 74038.12339 81967.47671 151638.6846 98484.72838 107483.0897 113691.4053 84656.28501 119138.1841 145178.2777 89172.63096 91191.36718 81881.77564 75038.72092 359644.945 478519.8413 0 60995.48512 52841.38512 29577.55118 184876.5335 172027.0929 176019.1033 147084.0401 135253.6373 77168.12506 107301.6543 166363.7744 176859.7914 117782.9288 247368.2873 160814.0817 143876.9837 93218.50924 125135.8939 191120.5669 79558.22528 254511.2602 69256.01956 96858.85445 86005.77863 90293.36025 122961.8988 118346.7436 164772.2919 129807.8621 86521.05072 179442.9838 31014.41601 102016.6095 47751.23035 73264.57037 83510.68228 134455.3791 235867.6155 132750.2707 209599.5259 46748.73307 99389.5488 92956.37849 19630.60633 0 0 532576.606 38571.97979 152608.2863 483617.7656 15099.0466 109598.4866 168553.0356 17311.76635 14051.19659 73263.95008 158022.3999 161532.6118 60145.56066 67859.73077 104294.9233 82212.63095 134380.9859 115107.1675 70904.14697 33600.91524 155057.8996 133717.6837 112803.6861 137855.0453 95412.07795 123317.958 185620.7939 66725.30518 139362.7925 117289.2528 255770.232 114859.8087 149900.278 102227.0036 235437.3373 92975.02278 189573.7781 87889.70607 134869.9952 144040.1574 166712.3054 100293.4188 86186.73575 255456.2766 87872.58123 116773.6048 115240.3607 0 302022.9057 21565.38661 384505.7437 0 94649.21805 67613.01609 45510.43275 159265.9629 103870.4586 96245.03107 141640.2163 0 126996.5327 68257.60948 233891.9146 243718.9232 0 137477.2563 0 0 188121.1064 106764.8139 0 0 163818.813 199619.4736 68813.32569 0 0 203835.526 145193.4321 0 108831.2081 71168.80465 95316.49851 305726.6553 135177.4426 113439.0217 167012.3102 170599.2057 14195.96438 0 0 208557.7105 497401.972 0 0 355138.1532 221.1534_73.2 C09715;C16977;C16983 Rishitin;Isokobusone;Kobusone M-H;M-H;M-H Multiple InChIKey=XSCYYIVXGBKTOC-UHFFFAOYNA-N;NA;NA 221.1534 73.2 3;3;3 221.8413_32.9 362501.6263 0 0 0 1435187.299 797154.2788 2276773.235 2476161.23 2037798.347 1278406.232 1549335.152 880758.3834 829993.3128 2047006.41 1675315.554 2627592.424 1460651.657 2056415.64 2466833.824 1818023.475 2007496.04 2234401.601 2187159.162 1778179.454 1803238.936 1260344.954 2108104.082 1616254.132 2285337.101 2589979.671 2480017.514 2384931.47 2358636.162 1468239.158 600275.2422 2375623.989 1905272.31 1836757.144 3019894.217 1955878.398 2149443.388 2274679.328 2063247.655 1875194.487 1802216.36 886756.4811 0 0 0 0 0 0 1737765.036 1604293.349 1291112.982 1360879.892 1425501.331 1675123.245 552724.2703 1099678.717 1637725.401 1561800.974 1028566.312 3383373.605 3850813.906 3784460.763 2797164.339 2534966.453 863521.368 2448699.363 2512455.339 2293412.83 2815307.858 2248869.595 1781392.648 1296596.581 1948014.917 2011660.436 1533527.389 2445147.849 2497584.463 2312538.505 1906819.955 1681148.733 2157688.602 1225342.012 2114761.417 1481828.107 1874529.378 1672807.289 1584722.468 1800653.471 1822700.146 2337401.182 2201752.325 0 0 0 0 0 1678336.431 1907216.999 1843739.25 1389544.431 1117666.359 2511690.606 2640892.902 2395407.115 3234875.031 1671171.271 2833451.695 2279101.299 1906227.361 1826757.192 2185397.425 2004479.876 1820773.555 2565439.026 1562510.229 1842635.29 2545077.723 2526161.038 1945208.187 2358599.952 1287595.495 1670918.568 1899826.851 1438586.775 1250942.686 1152291.005 2228430.343 1449916.231 1575552.595 2042835.201 1248332.134 1618563.957 1993345.576 2178770.581 1704962.75 1922869.147 2893727.265 2561793.414 0 0 0 0 525152.1757 2136923.281 1611832.242 1610658 1999241.892 2091598.453 1634043.184 2180656.742 1603486.421 1831676.934 2336625.279 2581712.025 1597588.067 1961312.269 1087456.441 1938124.393 1714089.244 1897395.725 1549007.176 2259696.073 2120950.187 2397370.344 2140692.143 2551365.811 2537678.466 1783960.421 2492006.198 1855307.427 2277410.998 2027222.078 2341531.139 2097338.564 1574664.37 2597283.388 872505.6905 2849588.724 2517030.751 1935385.931 1730874.244 2186777.563 2171547.515 297715.3019 270596.8449 283145.0405 279021.1255 221.8413_32.9 - - - - - 221.8413 32.9 4 221.9072_215 0 0 0 0 0 0 187024.1986 191143.2132 489148.4768 534735.4878 591413.0291 391326.3269 379429.2836 575808.5881 727243.7438 480436.5724 648577.6089 701501.1477 874710.5503 649443.5341 786185.7115 510159.4358 696390.9796 322520.1411 700147.8283 692278.013 451962.7899 455023.5899 534958.9064 143079.7417 276545.7051 508998.9396 658387.0397 112517.9909 519162.3538 154313.2885 467508.1745 488201.0821 475356.9999 252914.2018 523113.8044 226833.6316 209610.8283 414553.6844 463514.7439 465509.1467 0 0 0 0 0 0 0 0 0 156467.8829 338339.5083 310392.2335 461676.6494 456801.5268 438226.6273 386931.0693 544245.9397 0 390785.6119 294507.7085 450178.8021 484049.1471 280837.8765 483545.7297 430113.2864 511451.4008 492881.6558 463062.704 424427.9342 502356.7519 463999.3402 448199.9863 464065.6116 329042.7315 434336.4945 460809.4755 375265.5798 491972.7554 533641.284 368459.9951 537269.5219 503108.8098 586055.6019 401516.9197 530996.0722 378259.8211 522256.3436 450726.6459 0 0 0 0 0 0 0 0 0 0 0 366927.5544 347894.9249 474443.0312 173627.2547 427331.7214 367512.4324 232303.98 334949.6073 637114.0382 482147.5835 473359.6232 529925.3489 523537.965 261747.7734 188859.3693 105187.2157 460467.9751 376116.2467 488474.8576 348216.7032 586467.2215 190126.9232 720567.9358 234859.6015 336710.4434 515273.3418 288790.9905 600145.0679 446968.0729 459236.2009 704636.4483 666238.6771 234624.4099 635168.1021 717121.6395 415276.8402 319161.2384 0 0 0 0 0 0 0 0 0 0 0 0 333654.5518 256795.7836 0 0 0 548942.4397 435450.1372 411088.9548 323575.4285 703770.881 674347.3222 509694.4809 363140.2873 631575.6064 766250.0633 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.9072_215 - - - - - 221.9072 215 4 221.9563_40.5 0 0 0 0 1550447.102 425338.5802 0 3011819.365 0 3898481.737 0 10235647.26 1410378.054 2268122.921 2035175.803 0 1222293.44 0 1121825.663 1726888.156 0 0 932529.5178 0 2565786.994 1169359.997 599388.5959 681546.7265 0 3371768.733 296804.1261 0 136074.422 1123488.626 1825465.548 1307502.041 3100460.784 2190758.875 0 0 0 0 2906169.375 0 446910.1079 410233.2923 0 0 296191.2447 290761.551 0 0 1038060.217 879090.7256 2437103.507 0 0 0 0 0 0 0 3702160.4 0 7589775.209 0 0 0 0 2797051.172 0 0 576204.0728 1680198.767 0 0 0 0 0 0 0 0 0 1453225.51 0 770290.2936 1548041.534 0 0 0 0 0 1232174.877 1360472.332 0 0 0 0 0 0 473884.7715 978324.737 4150924.602 0 743674.0476 0 0 0 0 0 0 0 2130564.841 0 0 0 0 0 3945365.388 2391752 377457.4769 977038.5929 1515392.758 0 0 4544153.15 2597337.772 0 1145859.866 1631654.747 3923031.755 0 2354284.781 0 2114972.398 0 0 0 0 0 511201.9202 912204.0308 0 0 0 647488.2907 0 479877.3136 2999293.887 1427524.274 1433593.83 0 0 0 0 0 0 0 0 0 0 0 707948.8589 0 0 0 2234338.765 1449019.986 1240405.616 0 0 1283915.704 0 0 0 0 0 0 0 0 0 8196439.374 0 0 0 1080739.964 1384317.742 0 0 755186.5401 0 221.9563_40.5 - - - - - 221.9563 40.5 4 221.9677_73.2 139295.0338 0 0 0 163660.9217 274767.4552 109228.547 210145.9554 6311803.678 68738.57458 206574.3138 0 0 103333.736 274301.2734 296536.5112 0 0 0 196186.5022 0 0 201322.9667 138800.9174 252360.2563 215983.8088 222222.4213 151297.4911 218447.8606 214074.5798 243898.9665 130279.0422 93361.19504 50384.19425 287656.8066 251664.0673 0 39421.48559 0 215416.4094 0 0 317495.1001 209632.6113 0 0 0 0 0 0 0 0 0 568278.7086 0 811823.6248 929736.4715 535944.7599 572762.5005 0 464905.2586 498392.1278 621935.3243 0 641172.2995 444925.1205 0 0 0 0 379881.1877 447423.115 369690.0575 431283.5002 0 0 0 0 0 0 0 0 669607.8243 0 0 0 376493.0521 0 0 413793.0851 542442.9813 543128.2437 669103.8988 0 0 0 0 0 0 0 256420.4917 211640.0877 205364.8952 195010.1328 0 0 0 241047.4837 164036.64 258325.9094 0 0 181118.1809 0 150432.3672 173950.7623 0 241562.7801 268881.2051 95677.91959 0 241876.8414 189054.3342 191067.1053 315642.525 0 226956.8228 6079526.245 0 342307.8483 311563.0955 0 306858.0693 215212.3601 0 0 244324.9201 272008.6274 133343.9501 296528.1456 0 0 0 0 0 0 0 0 147865.6898 189223.6657 199612.7596 0 262712.2645 144279.5036 271975.3295 268602.0924 0 0 0 0 0 0 0 0 0 208105.3721 0 0 136915.5654 0 0 0 0 4048102.79 0 0 240781.8149 0 0 0 0 173034.9055 0 323316.1207 195544.6825 0 0 0 0 0 0 221.9677_73.2 - - - - - 221.9677 73.2 4 222.0289_25.4 2648287.851 5802895.588 2537385.983 2411216.906 0 0 0 0 657717766.7 0 0 0 1664406.634 0 0 0 715877.9372 0 0 0 115220346.3 0 0 0 0 0 0 0 128569731 0 0 1933908.908 63152515.24 0 0 4173650.059 1345114.181 0 0 251418279 0 0 0 0 0 0 2578785.17 2606815.835 7455166.497 40037592.25 26605030.86 27236670.71 0 0 1627385.702 0 5270677.55 46578835.98 0 28010761.99 0 0 0 0 0 468284520.3 0 4900238.311 1129921.672 1395943.68 0 2360074.819 0 0 2069332.945 478224.0959 0 0 0 14413844.19 3682806.155 0 0 68398291.09 3937714.687 282683280 26739790.82 4065674.32 0 2495050.948 0 31578780.01 0 0 25117900.57 23524789.23 38633748.06 11259419.02 8397369.05 8248216.903 1474249.709 976140.5568 4005570.178 1601819.119 14213765.42 1445541.931 1613501.68 2922570.031 2160274.188 1780765.958 62367370.95 1547848.459 1998142.703 2693448.376 62835676.74 5808808.179 2209232.251 3474978.295 220621042.4 1492805.99 1077821.675 2557768.567 6016355.132 5277160.234 9849419.975 13261594.14 1738802.775 679652056.5 11910917.74 8985283.93 2028254.599 2841914.693 6320686.304 3256383.189 7083595.344 2141025.649 5063837.723 4377722.293 1867499.594 1439489.985 1361140.564 1712674.411 8535847.133 8107718.291 11069418.88 18555295.64 13522062.47 13820898.76 2523547.588 2462128.975 2657715.541 3468042.781 2770313.285 3718229.411 3603917.772 3817023.647 3728909.597 4645565.08 5875141.514 53728376.74 4564624.336 4010298.81 3328244.895 3049906.314 3601319.271 36754925.83 5929735.634 4826547.193 1975808.375 7408780.499 11924865.36 4095660.753 4659038.06 682344819.7 5282218.832 16388753 3022711.201 36062247.96 36730531.05 9335732.13 5065208.347 18396388.9 3626903.35 2995251.849 3673925.062 2847591.715 2996950.658 13435121.5 12824104.4 18721756.97 17731233.47 222.0289_25.4 - - - - - 222.0289 25.4 4 222.0454_23.2 40313953.46 22876265.05 34349522.69 42981684.6 86571613.38 78772419.95 26068883.6 27491445.66 32380267.87 33784675.48 35643129.78 21366139.29 29485076.72 44109838.34 22755797.07 38907229.31 30643253.45 25052018.18 26147375.39 28171194.71 41094365.39 39358981.45 57823755.75 40650015.1 75051015.7 61977900.12 25566766.12 33373524.11 41096021.16 34728274.06 41114978.94 37654538.17 36414263.11 32531081.33 35425453.39 35689271.41 46128616.33 50985911.86 34535953.87 38027229.39 49663132.76 47272258.72 35381008.94 34654101.28 67926627.47 72676811.13 30273540.27 35120510.53 29366205.51 50753305.38 93356319.87 86428628.97 47124361.72 45959990.99 32888527.39 29387659.75 31700661.28 28684039.13 29424464.02 30578531.31 29427504.98 32501300.88 38147075.92 35477621.31 34049690.54 31143830.72 27588297.18 34049479.81 27912722.91 32555139.41 32443785.97 37217148.62 47416420.79 42231879.98 33254935.34 34370646.66 32062406.04 29682084.42 29858252.4 29092465.97 32231890.56 33981204.95 35901629.35 36697997.97 33356532.12 32121489.12 30828046.98 37779365.31 39898202.16 43152594.39 38631552.1 40730378.04 59868233.78 52500136.96 84944501.74 78283836.54 41191551.47 38476355.91 65077402.34 65118781.31 49175720.59 45928920.53 21928158.32 17731064.98 31111712.74 33106181.96 31806790.34 38667040.81 38116826.44 16788195.44 27887755.73 31703848.66 38678283.93 28484258.64 23909896.84 32605395.7 28111269.3 33218682.54 27170806.43 25934040.5 48548799.87 45064020.7 39197724.48 31237066.17 28727232.21 33734420.85 32520360.76 36481285.97 39640497.59 29496312.48 47094907.47 33969969.85 33995429.17 36800778.48 56321715.83 35704097.99 38193537.39 49062083.4 44694566.7 68540188.08 78841374.76 85882576.78 55981551.82 62744804.29 45734412.48 29981870.42 23480237.47 28719813.09 44307557.89 37642298.44 35503370.49 21527384.06 24743397.12 22878703.72 40520403.74 46053573.97 38074602.24 43409563.5 21162396.07 29532839.21 60709016.52 54430064.96 46073475.76 46316606.11 47590353.46 47627157.93 29836669.48 36379831.96 34624133.36 50617323.17 38943342.53 48981801.42 29804545.39 28444999.07 51202790.4 56136262.09 53442909.54 32253432.39 64217414.12 50339711.65 59380382.24 55450011.83 36499911.49 36415388.63 54496824.64 62487524.63 71008579 23471621.03 17356743.86 30914721.84 33432839.3 222.0454_23.2 - - - - - 222.0454 23.2 4 222.0573_22.7 3421904.025 2472396.361 2756020.754 2255030.429 8364233.251 8379592.531 2317355.826 1861281.43 2499388.386 2893037.751 2456720.171 1253633.346 2611457.737 3935650.373 2374803.238 3139337.55 2188863.177 2587985.716 2067966.801 2922987.417 3027779.73 4471793.104 4726164.106 3158472.454 7878653.91 8251715.984 2303201.737 2628703.958 3108757.258 2614330.558 3655150.353 2535516.505 2859292.999 2506637.829 2722631.256 3161160.531 4097656.844 4569476.274 2817170.881 3476261.049 4644827.547 4989051.613 4184813.116 3411964.472 8801495.174 7516818.784 3158761.189 2263248.323 2184316.917 3782714.406 8318398.358 8150278.762 6427549.952 6260097.392 2704249.499 1961922.014 2658453.878 2258378.419 2526810.395 2704503.316 2216494.28 3195788.986 3241787.845 3014725.629 3362452.812 2585006.277 1893360.701 2649434.782 1841663.216 2816359.169 3213393.42 2677820.318 6904345.354 5237695.749 2621384.604 2440592.843 2460796.758 1988168.802 2424288.15 2120466.14 2354666.507 3063487.969 2891727.873 2899283.228 1930252.181 2527072.489 2344705.713 2810369.328 3246687.928 3975914.091 3141419.369 3105149.251 6409931.724 7937711.717 7987686.74 7906505.99 4040959.973 4223717.567 4831401.633 4481599.064 6332874.672 7650220.464 2043017.623 1868922.462 2647891.487 2839908.089 2434263.431 4048804.961 3067346.598 1074992.174 2762402.202 1879236.682 3375234.468 2572006.385 2296083.912 2219520.574 2594516.584 1701052.065 2837688.141 2357486.266 6717661.099 6429796.567 3254004.513 3178152.45 1514807.7 2462661.319 2777971.908 3320869.127 2580726.178 1994748.601 2913914.402 2788811.417 2454309.042 3327994.863 3925851.761 2926817.572 2843663.439 5080604.915 3951828.866 9284025.426 7401675 8069425.738 4932081.848 5189107.663 3483290.257 2226086.929 1537983.539 1806288.595 6842728.435 5730333.639 2720376.34 1699270.969 2205779.359 2226040.117 3021638.609 3217495.19 3444201.254 3608134.948 1677667.335 2358656.623 5560476.072 4444370.154 3450712.506 4634311.004 3382313.415 4993949.448 2181140.722 4970233.198 5780180.788 5319397.708 2867433.531 3703129.796 2371309.523 1899870.555 5846330.493 4753373.797 5597437.079 3250620.924 5517196.552 3697979.328 6257314.863 4375787.074 2431493.429 3182003.652 4413421.35 7973839.217 6902027.81 1748209.571 1871778.871 2796347.469 0 222.0573_22.7 C01100 L-Histidinol phosphate M_[+1] Unique NA 222.0573 22.7 2 222.0754_22.4 3344207.148 1331985.16 1819584.53 1065826.945 4623095.2 4335626.319 1523310.276 2120373.77 1235557.273 1530432.615 977427.7279 2683622.623 1016411.837 2673927.058 841247.7593 2103035.771 752796.9556 1278114.853 1373914.445 1377339.506 2188474.732 1106821.594 1393857.945 2497168.569 3482498.316 3599546.408 859684.1479 2267387.64 2180795.527 745241.822 1384248.357 3075050.716 2447154.267 2511357.692 1040794.927 1176597.126 2437559.228 3380924.505 2632016.29 942713.3714 1687049.459 1579198.531 2288434.82 2789049.264 3647484.034 4621272.222 1155327.727 2315706.739 2040633.631 1815527.101 5338203.247 4894089.011 2214479.887 2599124.671 1392565.74 2108310.627 1436370.887 3237997.912 564913.2451 2161173.333 1586350.027 1834851.424 1594372.062 1317900.954 998161.0316 1200587.794 1478327.819 1555524.978 1865445.991 2491870.368 846722.9092 2408467.71 2201400.023 2633818.37 1748974.286 2161906.647 2462440.219 1650725.474 1385047.267 1609635.484 1281730.067 1080055.188 2281393.17 2503180.665 1078480.056 1944819.062 920674.4064 1326807.773 1548699.403 1917197.439 1461306.482 1672076.06 3477072.543 3937075.375 3453674.577 3952892.97 1662673.326 2306850.143 2739614.963 2868563.636 1889557.989 1554058.259 1376730.776 1168668.889 1652169.132 1290545.242 1471683.92 1870896.988 1745092.396 4161670.486 1157892.079 1593843.579 1329131.989 1539493 999221.4604 977164.5049 1028534.369 2427194.573 1342525.145 1042306.369 3115826.032 4033259.475 1488205.44 1444389.311 1587382.952 1283573.422 1577133.877 1587473.113 3900938.835 1327289.877 2323597.067 3859495.863 1947309.071 1809974.942 4206036.685 1798569.067 1133656.352 1241930.688 3510087.648 2376768.926 3015511.986 3515499.835 2611986.87 2613754.123 1751651.043 1570922.526 1885226.098 1147159.263 2135424.756 3057114.856 1048243.822 828965.0412 727959.0865 1836135.098 1483202.508 1854592.765 1745755.661 2218556.59 1361149.187 2304328.32 2265470.973 3030953.974 3091124.664 2759938.718 1919693.261 2230199.257 794233.2962 2933403.625 1388144.949 2199561.741 2696446.98 1779557.011 1044213.387 838819.4252 2960991.299 1482329.979 2585681.459 1250852.175 2555642.825 3312759.239 4944636.029 1456275.07 2469220.272 1905265.681 1234745.421 2717688.513 3239384.183 2665700.354 1996379.604 1246348.698 3045972.071 222.0754_22.4 C14433;C18953 Bendiocarb;22-Dimethyl-13-benzodioxol-4-ol methylcarbamate;Dioxacarb M-H;M-H Multiple NA;NA 222.0754 22.4 3;3 222.0841_33.8 0 0 1636579.457 592741.0395 0 0 857474.8034 0 0 0 0 0 1828814.672 0 303729.299 1228248.577 0 332606.8779 0 0 0 0 768228.5372 521725.3945 0 0 0 0 0 936669.3317 0 669850.6478 0 0 229502.3801 775184.7438 0 0 0 0 0 0 0 0 0 0 545463.8864 1063746.914 0 22168.32681 356429.31 440994.3676 685420.748 389607.3156 13213.69447 149101.6421 63481.05797 70550.73157 292447.1104 248146.2668 520467.8079 61640.85083 106822.1686 357919.592 111941.1041 0 0 0 681487.64 0 186901.6426 86778.12708 152100.7178 136845.2766 90230.11053 579535.9589 0 114654.776 29816.35636 0 60022.78413 85434.86034 463739.3206 0 125887.9655 16941.01705 269286.6325 55068.11762 0 84285.33745 257673.1444 97255.57172 2102906.481 1950213.141 491160.366 880912.2483 410161.4175 0 387225.0833 403954.4016 101214.3062 89106.66712 420058.7296 0 67693.98286 0 0 259876.1647 244441.8834 44128.06022 0 0 101378.4822 0 629253.7184 90714.00591 0 1258076.483 0 60642.53808 0 1859831.291 116258.1619 0 1243751.405 0 102052.5899 0 0 78500.59029 90494.71787 0 168065.8316 121883.8477 0 0 107751.9518 397603.9437 0 198564.8531 1071311.528 0 434155.0444 0 0 0 1323925.773 312920.7153 310848.5965 197943.4017 0 114211.2771 82051.50443 0 73087.20411 437775.433 426958.7803 0 0 0 0 0 292495.5087 0 0 74958.54867 129562.2468 1193518.684 297778.4128 0 0 0 0 0 0 79832.99796 120755.8034 0 0 0 1336936.637 448210.0226 0 0 72789.00251 0 185720.8357 1452897.596 1287362.408 0 0 222.0841_33.8 C07939 Amantadine hydrochloride M+Cl Unique NA 222.0841 33.8 4 222.1124_40.3 2749905.195 1188201.926 979329.5764 827170.2584 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 660250.2817 774149.9614 1299129.443 999564.9675 956537.111 978195.1817 0 0 0 0 0 0 0 0 0 0 346066.2962 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1135551.009 839637.8068 840201.4409 1198783.019 1437262.762 1076047.318 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 912311.9148 973139.3231 1242316.269 2227647.373 994620.5878 989209.0441 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 861180.5006 877598.268 1027545.435 0 222.1124_40.3 C12058;C13138;C16704 Cerulenin;beta-Butoxyethyl nicotinate;Nicoboxil;Anhalonidine M-H;M-H;M-H Multiple InChIKey=GVEZIHKRYBHEFX-NQQPLRFYSA-N;NA;NA 222.1124 40.3 3;3;3 222.1568_195.6 222895.4507 405803.2204 242686.5365 0 0 149378.5427 123779.2034 0 1029070.655 118072.2446 128710.6146 141281.5881 101929.853 157554.1658 122064.5051 0 89169.51774 60866.20433 94610.88282 85547.9746 96058.24695 73683.27853 45830.39542 361842.7549 66367.09305 72279.42583 105662.0892 183537.798 0 189460.2254 176195.1576 114000.6192 63335.56487 95680.91585 131908.8785 487084.3075 105336.9719 0 0 96897.14727 112423.7651 114804.3623 146502.9594 214219.9682 107887.4377 121678.1236 305768.0118 0 0 110981.3421 0 0 124146.5041 121889.9763 214778.0949 127225.3643 211655.1405 111681.734 124809.2795 126480.5374 116005.3438 747256.8175 1375739.113 129851.6917 117252.8209 0 136221.4731 171715.3042 109851.8282 114666.1555 137342.9183 113393.2221 97342.96396 120219.173 119265.6946 139710.3632 280579.471 125570.244 112857.9559 190688.1612 107951.1218 107312.5526 219180.9151 119794.824 113718.7003 106429.0793 120025.068 119432.0703 256527.9492 151402.1225 119903.2409 112959.4405 99658.5869 0 0 137437.9252 123792.2738 99379.91939 0 115641.1302 135187.5479 129326.4564 180586.2112 164602.31 288385.5901 86079.47215 144874.8747 118993.4235 93973.6849 70716.11964 0 92114.64117 50672.33754 94571.38958 89481.21276 1044599.411 143311.6471 73423.57436 0 85894.40635 0 0 82463.74921 202509.5678 275395.7064 115277.071 185038.2002 153212.3779 166488.5352 71808.58615 44989.66102 95214.20405 117575.3569 93002.66781 332033.6466 791777.8499 274468.3533 96524.7012 108618.7508 569185.6293 0 0 100139.2675 84465.92976 0 165720.3171 0 161747.4395 152695.5231 131987.315 171531.5774 142487.7099 1345376.376 0 130038.1013 132605.6354 127015.2696 128456.0729 136544.7418 88284.43323 0 118434.4619 110001.0195 126831.0629 0 124596.3289 123186.5337 0 94518.90838 129220.2236 112862.2097 162751.6729 0 117163.5893 115727.3912 120948.4226 0 143971.4947 256308.7115 94382.59543 0 149969.5713 0 107391.4248 123001.099 112198.1447 99502.15964 0 148233.5768 173707.0583 186968.0973 222.1568_195.6 - - - - - 222.1568 195.6 4 222.8671_26.1 17458819.6 9530074.131 13775181.09 14245239.53 25757964.83 25618924.72 23987287.34 27714941.9 23953811.94 28501021.69 28086375.99 21285502.92 18349140.14 26286047.64 23910492.74 23806821.54 18355768.66 21582482.86 27893679.03 22895293.04 26360178.39 33893378.68 19014603.81 25631986.91 27007947.75 24971040.25 20235811.32 23502654.78 27389900.59 26473691.5 27090858.57 24265558.04 24182805.17 24682014.04 29639957.68 22776533.22 23735070.34 27902047.17 23026228.04 24850165.48 31824933.07 27442099.01 26693657.9 27779120.01 24627873.96 25747329.42 15406973.6 14525681.78 12466714.03 9623162.776 13952022.55 13774894.71 20561942.29 20693224.35 25915547.71 25746198 28206973.09 24942811.14 29581242.77 26857364.46 23492818.7 24230738.63 28589335.05 26124646.68 25715892.92 21822209.12 26845755.08 21166820.41 24953918.9 26526669.04 25426009.04 31294988.53 20963207.09 18667979.44 27706198.33 28856136.97 24284992.1 23010407.71 21624594.39 21916307.3 27894151.83 26478849.32 25739371.16 27340893.94 27480591.49 26346298.89 25161566.39 28143788.72 24838621.17 26876502.74 26163427.34 24975657.91 24728916.56 24615180.24 13118684.82 12578018.7 9137685.495 9620610.881 14650105.61 14129505.73 20974650.18 19327083.56 25273163.46 23998430.19 23840032.37 27246175.02 27315230.98 31674389.1 32087412.24 22110161.44 24013650.78 22071600.91 28762096.58 25801730.4 20940097.77 22847493.84 27570998.39 27824439.16 25466310.1 25503337.05 20102983.9 18634784.61 24794036.31 24856161.5 23071620.03 24135455.25 24865971.09 25851137.18 27120225.98 22366117.19 30023468.96 22278830.42 24679740.39 24274327.88 31338616.06 24901286.24 28295267.05 25883847.06 29936892.72 28579312.05 22865778.22 22828550.81 14048371.15 13072881.24 9530979.609 11319042.59 15696405.94 16147168 21186206.92 19650265.19 28116716.49 22316842.82 21146905.95 23101850.87 26063979.48 26125401.77 27459928.09 22832992.68 20460865.81 24838600.7 33901890.87 32161255.13 28955678.97 25907685.9 25240612.52 24326303.99 22593592.57 18264711.59 18104493.96 27457143.07 22042861.04 23506733.99 17939794.82 23171403.49 28614319.6 30262451.06 25890053.45 21205810.42 34686967.81 24207060.75 24568021.93 26361847.97 26546697.72 26237223.3 31172593.43 23891538.07 22913938.2 14897650.03 15571940.45 11128808.07 24574336.39 222.8671_26.1 - - - - - 222.8671 26.1 4 222.8848_31 275281.751 735715.6997 1470908.231 1455689.802 627518.788 2678477.163 386254.5439 0 1327908.286 0 225583.957 0 0 289239.7499 0 0 0 0 0 0 0 0 0 0 1028510.009 4643481.384 0 0 890365.5728 0 0 0 0 295125.2896 0 736535.0608 0 0 0 0 0 0 0 0 0 0 1065096.069 1157088.221 2286114.915 760835.1315 1190271.304 1178317.618 414124.1691 384585.332 3430996.551 1202800.67 0 0 0 0 0 300997.1622 68450.29912 0 0 1576369.629 2165812.209 1788519.219 784260.227 0 66447.8538 627806.6074 0 692387.5154 719158.8469 364270.0692 0 748650.0181 1084419.19 0 3788072.66 1179691.742 0 0 0 1809494.42 0 775774.5901 0 0 2312808.74 0 0 319444.6316 1093755.911 948900.3285 512165.3496 595401.8223 941429.6964 1323074.327 3808990.827 725510.231 0 0 1260776.767 1684206.068 0 389869.602 0 3589842.556 0 0 0 0 1005213.357 365132.0753 1984520.106 0 0 0 0 0 2048355.586 573772.9145 296605.1022 0 0 679416.6356 3600307.688 1226116.82 915750.0314 150387.3169 2018755.965 1710953.053 105266.7648 1238613.575 0 0 1085949.26 1311907.43 0 0 942891.6027 966101.0425 524692.1355 1153112.979 1260276.595 1350205.809 0 0 0 1434163.109 0 436514.0956 0 0 1151430.407 0 0 0 0 0 0 0 0 0 0 411633.1134 58042.03522 0 0 1288382.034 0 0 0 829119.7604 0 0 2129113.17 1832395.659 0 936352.7067 0 0 0 0 0 1440317.065 1252102.133 1022605.4 3634616.932 222.8848_31 - - - - - 222.8848 31 4 222.905_36.7 2218865.516 1667523.266 0 2400674.082 1237686.047 1480672.331 460149.144 479308.5681 1348846.341 628964.6463 822196.0859 439401.6186 889630.9471 474624.2407 707443.0332 692648.9576 629775.0627 506204.0802 962719.1152 627399.3954 846062.379 778791.7935 534166.1491 634096.1 1275572.899 1471979.306 725785.4019 892519.0496 744409.0773 456686.3854 552619.373 441841.6684 1077059.317 903686.3997 596852.4547 1374756.816 692737.8888 1171880.047 554161.1559 543084.2809 542387.0356 885049.1376 954466.4234 757242.0347 1327860.431 1178470.528 0 0 1529660.762 1114435.394 0 0 1270928.715 461308.7454 772999.4589 1150805.529 1295727.461 637496.5251 1120083.658 616098.0247 0 768442.8063 774627.3822 928154.5246 1061674.2 1744239.158 648794.4456 662504.814 1022854.864 746271.2774 1205057.564 598646.533 763466.3703 436389.987 518101.4279 989832.0223 592372.7749 984164.2502 834678.0017 742214.5328 969922.0981 1427225.034 585428.4085 779474.2253 601673.502 784946.7372 901775.4078 1139940.63 714162.2049 1415491.132 933762.8999 622821.1775 871283.4592 938274.6131 1215282.163 0 1597125.818 753665.1232 731917.5311 0 392864.5151 394232.4072 348023.8518 753392.3152 597567.1405 1202397.445 655403.8287 1321955.27 616622.7239 1199128.652 1187416.471 1371534.527 672509.8333 844303.554 768306.4007 1224652.831 556582.5599 647288.9301 1127943.985 508109.9437 373363.2987 415977.5479 654406.4512 1200843.245 768688.8221 1943543.478 397303.3353 1296874.098 1232909.912 1095549.529 1067666.734 1984169.626 908949.2347 0 1134074.985 1526989.538 731613.5551 613609.5793 1299230.612 890088.7142 778320.0987 757903.9776 743049.7768 0 1837019.849 2261845.043 1161919.071 0 371605.1749 402108.3435 697520.0499 0 548085.4691 723394.3523 585906.9677 612954.0092 843706.688 1232140.641 574277.1947 809249.0114 804930.9278 1147674.542 820901.3626 870153.0826 723444.8213 921941.8635 580575.8527 439323.5506 374873.7036 484603.829 902141.1009 705288.616 852864.4784 1034565.653 833213.4625 723984.3742 928776.09 643534.2094 961292.0401 647350.5918 517580.6403 756568.723 669491.52 1859337.226 790983.5674 1063601.57 1013702.054 0 2606971.323 1550928.436 2085060.607 222.905_36.7 - - - - - 222.905 36.7 4 222.9146_125.2 337396.7107 57966.02902 433678.8329 411078.7806 406061.5329 363563.5073 601958.296 608404.4304 510720.237 539674.7583 528445.6019 481555.8428 410565.454 514963.3904 515372.191 780721.0048 572936.1884 485117.9354 403908.0785 343001.7119 524983.9308 490204.4111 304404.2571 610272.2169 355242.7456 392109.5016 367135.4506 484136.7045 439695.6447 672426.0548 444357.9966 634602.968 440995.3789 418823.5548 256513.5658 383814.7346 347618.3678 361833.0822 163788.8846 489121.1168 352087.5382 511664.5281 637367.1606 761385.3376 264408.562 316623.9478 230684.7001 415810.0868 364382.203 439887.575 472786.1297 449144.0928 735357.511 730341.2574 603876.0401 919500.3057 747803.9056 650508.7582 582451.6009 666804.5356 644458.7576 563259.702 592722.5084 291332.9788 431583.979 476768.2967 417184.5363 524570.6023 372490.9427 274795.4051 256025.9704 363910.5714 246595.237 0 405185.7364 392418.7581 356323.8742 525579.2188 465464.6612 531320.8611 592200.2013 564862.2814 388416.2149 385399.7047 403348.1528 184333.7188 298139.951 240226.0111 479489.8631 510762.7454 433310.8526 496644.4927 274695.5622 366624.3269 329434.9075 322007.1437 250515.5966 469227.2861 406139.4392 271883.8978 573785.2991 522052.924 691204.67 703779.8414 560306.1418 347688.1166 436452.1171 540171.634 427941.097 617508.6162 387314.3482 640919.8838 434150.8899 554795.5373 363705.4757 842907.3674 658925.7848 410935.3345 469503.2517 449707.9278 326984.2642 452325.058 456308.3881 150590.4096 384296.5191 392675.8026 343008.4372 498166.1931 564079.1853 481470.8445 536735.1246 467859.9506 492895.9701 487503.4744 189856.6368 314221.7088 325015.2177 586559.2111 467338.3037 351927.5381 230986.4833 184002.3057 318182.8934 387416.9362 301029.8736 392040.8305 368430.3562 454099.6543 682558.6383 523475.2886 532134.2858 553675.8266 549597.6294 442484.7101 496084.5833 622121.6075 615079.0482 742889.3346 476738.9654 465111.0162 455184.0371 410482.9874 613466.8178 373970.462 326667.2762 658228.3022 504349.6072 252016.6075 366531.6345 506673.2845 509049.7466 518036.1624 452716.9228 148162.9564 200010.6048 393132.8633 133938.2261 380285.8919 386659.0791 367122.5944 239223.5684 213080.5727 689188.8643 584186.9533 558711.0346 476426.8467 376203.1048 248187.7992 352061.3403 377918.6098 357934.2196 222.9146_125.2 C18767 236-TBA;236-Trichlorobenzoic acid M-H Unique NA 222.9146 125.2 3 222.9226_90.5 879440.5105 324884.8712 217388.1176 249951.4192 371519.7344 388636.2795 187497.6008 473900.6705 305202.5036 222954.7601 362047.0478 0 256991.795 373167.0583 326382.8561 216159.964 354311.9266 313322.9705 286509.8579 120250.6391 321227.7254 264288.8552 347137.401 333573.8473 310218.2513 284698.3887 253151.1027 318840.0886 174111.9775 284995.0245 401317.5844 219458.1856 296082.1038 149381.4417 124590.6597 102996.2426 367545.5305 270047.2133 192618.7792 189707.3072 200712.6968 374172.8627 214507.7898 402937.4657 290740.6185 312883.7607 67152.97179 224568.1317 338311.5946 451144.087 0 218436.798 257994.5271 128110.068 138426.6817 204753.856 44511.02412 233655.9245 231894.3003 86147.41299 394038.9905 288757.4487 267022.7623 489172.377 554277.2071 381742.2359 452731.0399 191546.4674 84250.34752 335420.7859 471077.0316 347341.7486 176111.6645 204913.6164 356041.9425 408746.8839 270212.9991 323589.289 348992.6056 362591.052 342201.0154 263464.3667 259815.4401 257849.1452 308325.7846 294061.67 257657.9653 356918.1393 281882.2505 287813.7975 226806.4655 315785.1731 260773.6472 295740.2188 210669.2495 143665.7563 380410.3671 264823.3736 159966.6095 200233.7642 236097.7082 288711.7407 350055.405 363575.3579 371689.3172 225041.8007 290638.71 389645.4554 208193.6925 0 341099.9211 208596.8383 366071.0226 232995.405 199114.4417 303573.2546 344557.2636 451174.77 391854.2881 341169.4835 93565.66698 0 470607.9803 387848.1251 343170.984 339219.0255 161027.2105 362075.7006 319904.3875 320672.5102 304850.6736 258629.6081 216479.2993 205752.4581 408680.7145 436931.1872 0 352109.7548 388387.008 497198.8925 389775.9979 293274.8547 105435.5452 186061.3248 0 219000.9445 198174.5677 219947.9133 207845.3648 365941.5086 449272.5654 402124.8747 245583.9568 281018.3618 284372.2625 273325.815 391055.0678 395281.6616 328919.0286 398603.8082 469231.3591 372417.5409 408464.4005 418728.3077 501020.2356 358612.1277 352276.2519 201906.2339 372689.8241 241754.108 233948.0491 198352.6832 188943.9495 194584.5178 259330.2415 263221.0438 150943.2941 253745.5168 323413.5068 232514.0001 242663.3002 284053.2605 302968.5454 192924.1746 143389.8088 282436.7161 245887.2642 107241.8468 0 171142.9817 428025.7191 222.9226_90.5 - - - - - 222.9226 90.5 4 222.9228_181.3 0 276393.6423 128359.5639 148322.5145 193116.3929 136604.0936 153887.7596 336450.6245 281706.917 209130.1583 296014.9332 0 265153.6651 334955.7504 241408.1596 228754.1488 330191.4111 256161.9233 399131.3978 280743.5804 288448.0237 236777.4546 272416.7104 303241.3827 198770.2775 212590.5511 278386.6078 134997.4827 161472.9669 0 356822.577 178657.9445 300654.1872 144310.1867 254470.4224 168621.1256 281634.3256 363204.4759 189470.7719 261314.117 211527.7761 241741.4204 235560.0479 87576.81343 217373.4882 192463.0698 0 179105.0418 0 0 0 211960.1096 160661.1648 161317.0349 178929.3663 291481.2796 191056.3012 191830.7061 121403.2427 452615.2302 67755.80488 202572.457 174991.2424 328169.6941 145376.3181 243635.559 357930.8227 414887.8424 124317.9361 169914.7398 145069.0498 223322.0336 205243.5903 311820.9374 131885.5493 276411.9819 134358.3843 214574.0251 291742.6028 170158.9831 364606.6918 172172.3675 235577.2389 285178.2659 241414.4824 77070.18448 265372.869 163739.3133 190835.9698 179865.5183 290747.525 247305.0153 157793.4413 185379.6092 197236.3393 99411.09989 167547.9712 193959.7288 165945.3368 144023.5688 126766.741 186194.7053 301483.0807 237213.7854 254965.0997 166584.3172 257584.4661 304097.2181 254304.5062 160301.533 81553.91145 347074.4878 203745.2271 220419.3731 128494.742 227514.0423 220015.1735 225461.8451 118993.0026 235268.6078 215740.8375 0 138821.9617 225975.6788 327903.3333 234954.8695 303092.5583 156728.4021 347186.9107 245858.6706 360384.6618 232900.9293 137223.2907 167568.5841 215986.9478 252799.2595 0 200091.57 250535.4632 353217.4841 151295.5002 176124.0538 123641.5587 139768.2314 91896.46953 32188.62715 78677.15829 108032.4311 116831.4038 112511.9017 125432.8934 168088.1982 180072.0295 257909.7765 255984.4925 203006.2677 276734.7366 151818.8403 273533.2441 214278.735 312691.5394 300806.4496 201888.612 219612.9043 235893.9413 401580.9123 301381.9114 274315.3907 291136.8522 253377.2191 152864.6517 132289.5943 236494.5308 258940.3698 224968.8392 284609.2899 179859.3281 202002.5719 420847.7321 345109.5711 185741.354 147687.6196 151431.66 163084.9371 251305.0613 309645.4145 209096.0402 0 0 135417.473 134055.2638 222.9228_181.3 - - - - - 222.9228 181.3 4 222.9356_156.4 1035182.838 354782.5909 0 0 907372.3106 989669.5928 622037.8062 684430.7547 756104.9956 833658.3747 925937.2624 958663.8037 878066.859 712515.1705 929753.628 1113411.086 714008.4023 876252.6133 1007190.732 1025421.652 1087869.927 1089367.005 715345.1215 905219.891 1072301.203 1219923.754 909763.1975 1023987.889 1100439.17 426752.5491 1000226.656 781744.677 1046602.644 1090532.123 989560.1227 1893321.314 1003711.061 912706.7608 1134876.404 716138.9279 527102.9363 1085288.799 684275.1296 1506032.833 1051171.395 772465.1597 214667.1764 207592.7427 178342.0262 621528.3499 295154.6581 398414.6114 1424659.529 1499065.771 1298899.305 490107.4463 756854.5146 774414.4147 718631.4026 651253.2188 1291260.797 883705.6177 907038.4102 431728.43 726659.6302 759106.8262 757571.8006 494292.5665 686249.7198 749301.3419 899761.737 1153746.154 970300.3466 683502.8672 789907.1201 836980.567 988862.4313 925540.0211 1052110.257 1007370.426 740172.4919 880975.8994 797964.9127 849313.5184 925936.1243 851443.2027 664348.4756 1233313.16 738991.2378 1285182.512 1176534.011 1192592.818 892898.6372 909545.0475 0 0 0 0 0 0 349556.5174 1133684.478 1098881.909 533747.3191 647455.2216 741040.4307 668836.9717 697592.9021 788142.1436 1102606.018 865329.5909 915578.7396 1088258.696 1037449.738 1437004.611 943656.8114 675831.0905 1265053.517 836582.7096 850937.8465 582048.8583 777488.9046 1254800.494 591680.3736 1299657.623 757604.3665 603642.4392 991118.8424 1042531.21 1298857.602 990654.0486 894839.8858 916741.1355 849777.0959 864711.374 847078.0011 504847.426 416264.3035 992984.1876 560511.6285 1000459.142 788775.1682 0 0 0 0 0 0 817330.0242 400301.0078 1211320.971 444249.341 1185028.057 1021589.405 664426.7992 723960.6993 1054177.026 1189617.151 743086.9984 525913.1403 1047768.677 824184.5267 753571.9168 1254061.324 731431.9807 815620.8505 667243.5849 599392.0726 594586.7008 1159324.077 1089000.269 1319013.166 964779.6931 602000.3514 862615.1975 1473391.156 896026.4855 1011460.308 1038065.659 771187.5121 840469.1098 1075467.07 997442.1046 804172.0733 764217.1005 831674.5867 936852.0717 0 0 0 250673.6722 222.9356_156.4 - - - - - 222.9356 156.4 4 222.9371_38.6 1507730.558 3222741.747 2009125.329 2068445.684 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 1949858.474 1899546.28 3111911.966 2798515.615 3025028.564 2976442.917 0 0 0 0 0 0 0 0 0 0 0 0 341058.4327 0 324043.8276 304176.1622 0 301440.0107 0 283371.928 288469.4736 373492.3258 499477.0763 363901.263 303624.2556 328865.3387 314896.6933 279784.1288 604019.3033 392434.7884 293428.6772 297810.4816 367886.0648 316958.184 292020.0893 282700.0275 311226.2461 334652.3211 0 348889.3695 302303.1868 321900.0137 3183552.263 3359237.84 2903850.061 3879778.57 3796514.151 3883617.746 0 433554.3343 0 324539.4813 556648.8192 324561.1566 0 584483.1751 395818.1429 378551.5838 404683.5469 303174.9703 359348.6274 401275.2223 450794.1311 398487.9603 392542.3029 544415.1235 380426.2729 436988.7577 342758.6462 331596.7702 391130.9778 267464.5314 585911.7519 375450.6941 393231.4878 319382.538 0 398322.0782 689555.7843 380458.1223 371192.6107 0 366556.7584 419623.554 0 341961.5273 643057.4782 0 655799.4367 361452.6762 3427916.564 3544637.858 3913632.235 3191918.842 3038460.043 3168284.253 195454.7435 241727.5739 917762.6058 295236.3846 240802.9019 284259.1741 286450.0144 0 0 233012.5488 275759.012 188305.6685 252793.8415 0 0 0 209720.9456 216387.4896 0 0 253200.0615 639907.119 371257.1341 0 0 186539.257 0 260887.9492 0 0 223412.9109 0 210525.7711 242147.6988 0 0 0 0 212465.8276 3021091.571 3166337.244 3507263.107 2735254.705 222.9371_38.6 C19120 Dixanthogen;EXD M-H2O-H Unique NA 222.9371 38.6 4 222.9754_94.9 0 0 0 0 384434.8152 325490.5304 167523.441 368095.0514 238449.2406 85425.55056 354046.9566 204456.0129 340380.1271 255769.1483 247796.9671 262462.9697 264807.2412 232882.0886 0 242837.8005 356879.3292 87204.51648 43097.6338 0 383987.899 196656.0466 0 131856.1803 259396.1293 0 221203.1393 120066.3175 239330.5682 0 257301.0055 0 0 218079.6188 94565.99377 0 0 0 265465.3825 0 346358.0398 345068.3983 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100027.2548 346216.4463 0 306931.9153 0 0 0 262444.1727 0 0 0 0 0 0 0 0 0 0 0 0 108434.6106 0 156190.9164 0 0 0 0 401913.0199 0 0 458606.295 0 0 229907.2254 0 0 0 46072.71655 0 0 301721.3983 0 322352.4573 422750.8469 296854.3003 458813.4924 480556.9758 233878.9732 140725.1907 238798.2463 219158.2991 0 162826.8142 0 0 86706.58653 274629.0025 0 0 0 0 0 0 0 0 0 0 0 236959.3834 0 0 0 0 134163.4661 0 0 0 0 272693.3592 253393.5138 366072.0447 258898.1916 329709.2818 141247.6704 0 0 0 343997.9051 231777.5574 0 0 221768.4306 477554.7281 186392.2193 200663.9263 164853.8266 0 66084.37914 245392.403 133997.3611 0 0 0 339044.8108 63566.35076 0 0 0 0 222.9754_94.9 - - - - - 222.9754 94.9 4 222.988_22.8 4773362.403 3099298.225 3940656.573 3588972.724 9343044.745 9273554.376 3628860.697 3493326.9 3675479.957 4844958.808 4790718.124 3100171.849 4995825.722 6119430.514 2966769.431 4439280.302 4649530.547 4264908.986 3302356.454 4820194.658 5572535.671 6055237.983 6946112.386 5756438.823 9064466.209 8372433.691 3636167.755 4110179.107 5332712.645 4349540.548 5118762.883 5395747.084 4476301.093 5044970.175 3685768.952 3564641.114 5815347.754 6684376.161 5010068.803 5848215.987 6078258.872 6779953.644 5329177.147 5633557.474 8248233.079 8926458.759 3776847.331 3631935.18 3201825.97 5243641.276 10096406.57 10219678.96 6434585.98 6210858.828 4018780.636 3960622.461 3944594.14 3348894.914 2954637.894 3909064.578 3206892.923 4597621.101 4748524.344 4479704.551 5176986.464 3768671.917 3693162.839 4563454.395 3149188.497 4522726.06 4777589.738 5197878.752 6093327.561 5644165.929 4701328.888 4330169.802 4418210.386 4709320.227 4572837.587 3947716.948 4161616.289 3778378.102 5271895.831 5002632.492 5298080.595 3499928.375 4456266.44 4801024.896 5677255.453 6021323.889 5567930.585 5123241.192 7938186.585 7898640.68 9382789.716 9295807.788 4717868.951 4598134.424 6173855.546 6680333.315 6390805.258 7764034.781 2364733.739 2927867.256 3014908.403 5279969.251 3764508.173 5839330.493 5788710.044 760111.3142 3879952.656 3106530.596 4807476.062 3444700.874 4144041.733 4946109.718 3321518.708 5141768.333 3203346.062 3834123.866 7411763.238 6954567.629 5214599.072 4058431.39 3588456.604 4817395.337 5227664.325 5913032.249 5125020.337 4678227.475 5819784.414 4945249.36 5218526.109 5349066.939 6675164.344 4920018.009 5654944.789 7149989.198 6415672.94 8470298.583 8083417.868 7800816.591 7113200.992 6257060.041 4790296.182 3196474.991 1848483.957 2152329.88 7251031.953 6213881.598 4814933.94 4553349.069 3862760.546 4812879.291 5145646.622 5902326.215 4975607.76 5459075.717 3150118.713 3724665.257 7831646.952 6816481.048 5913924.331 5373383.047 4540266.257 6324174.78 4532697.526 6421632.432 5097681.504 6155492.45 5744412.2 5187747.342 5597319.274 4959762.128 7006555.761 6191375.944 6815109.439 5455656.997 7385001.859 5942708.528 6034991.86 6523246.628 5163320.732 5956707.589 6763492.392 7390382.75 6882659.068 1816570.038 2035670.701 3520140.646 4272859.71 222.988_22.8 C04324;C04434;C05364 (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+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;NA 222.988 22.8 4;4;4 222.998_36.1 0 0 0 0 3671436.797 4014721.929 1429624.215 2856117.606 1565019.855 1108302.342 1987210.552 7704615.061 6322943.263 2389264.688 1304024.932 1828006.177 3099920.052 873163.3854 1193612.515 500201.9061 1597907.261 2682953.638 4069730.444 2183345.025 3921618.219 3789629.809 1740674.404 5870612.565 2134511.955 3064951.915 1494417.413 2805542.347 1704568.071 1065796.223 855708.7555 6805579.679 6892002.164 2392901.08 1419469.523 3120623.046 1029461.236 2281950.906 620970.0081 974577.8332 2974416.951 2491435.142 0 0 0 0 0 0 1730868.023 1590725.867 1955430.685 0 93516.53374 1444687.858 1720452.574 3621733.858 1277361.73 2239015.757 2442541.667 475391.7699 892519.3598 1186571.031 1332806.125 1404649.508 4535579.705 2552467.58 1234442.889 2952665.681 1215723.766 1045191.038 3992119.907 1289246.549 1937913.49 2108908.659 2211817.171 5074228.871 2635943.58 2963623.949 3203978.477 4789642.924 122196.1812 10613477.81 2703627.715 2253888.17 1671534.536 4747364.819 1473646.431 4281236.725 3215685.001 3003956.256 0 0 0 0 0 0 1375474.184 0 3492159.044 1793668.436 4483864.312 1060340.012 3279699.042 1550752.696 1742066.016 11428409.97 4052567.634 916788.9251 3563714.607 724228.7058 1764944.999 1292529.218 3185948.878 2135264.103 0 2064341.973 1121490.577 1140101.116 968754.365 2347344.045 3507846.497 1502368.735 1746723.126 1711202.332 2608113.304 2476012.553 2393557.809 2422402.769 5376979.85 1269987.606 4541688.148 1684859.089 2437762.145 1195744.599 0 1925378.112 2669299.155 2569217.414 0 0 0 0 0 0 1207144.26 0 749213.076 839549.8952 1225002.538 1828364.633 1681583.66 3031134.444 1180969.597 0 2161486.458 8810506.826 1215816.887 2480262.78 3017325.047 1113501.747 891420.3853 3744876.778 1057980.209 0 934678.3476 2368617.837 1827517.577 1115185.406 0 4082632.801 2401808.906 7967169.38 3805100.017 0 2152195.415 2860459.107 2947883.929 4358883.897 2340982.058 1843804.122 3391636.408 2768515.496 2883876.159 0 0 0 0 222.998_36.1 C03494 D-Erythritol 4-phosphate;L-Erythritol 1-phosphate M+Na-2H Unique NA 222.998 36.1 4 223.0063_29 0 2525387.367 2684862.334 1558708.639 0 0 0 0 0 0 0 1599780.711 0 0 114149.9545 0 505048.6134 137538.0896 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212252.1734 0 0 0 2011562.534 2303394.046 2157873.243 2774381.2 2279956.322 1759235.704 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1364388.681 1355473.826 1305667.232 2751053.719 1533699.593 1256223.711 0 0 0 0 0 0 0 0 0 0 334178.2109 263736.2047 0 0 0 0 0 0 0 0 0 0 0 0 858475.8664 361309.3677 0 0 170403.5267 732643.0213 0 0 0 0 0 0 0 0 0 0 0 0 1260324.55 1516951.475 4032211.534 4734594.484 1450540.209 2143523.16 0 0 0 0 0 0 0 0 0 0 998195.4558 0 0 0 0 0 0 0 0 0 0 0 427549.2545 0 0 0 96237.99816 0 0 0 0 0 0 0 0 0 0 0 0 1342646.028 1448521.18 2159307.397 1206568.886 223.0063_29 - - - - - 223.0063 29 4 223.0188_211.2 358488.9566 285491.4669 0 189445.0483 581004.0535 948037.3922 410072.7956 658875.3508 628192.4153 927772.563 830693.7985 744147.2257 668635.7129 690965.5528 530291.4705 632735.4387 520482.0325 587127.065 741061.1819 598658.62 670744.7007 833279.5232 578555.9961 613238.2964 883351.8891 615412.6124 597829.429 590518.7176 668975.4199 565185.052 629926.6418 776745.0761 745104.5238 709169.1954 663347.6285 631413.8957 666371.8494 823858.5494 606980.1668 652554.761 654924.1058 787345.1455 833298.325 662234.1799 947601.7642 785515.3166 286888.8545 0 179518.6567 0 0 0 377251.7423 704850.476 430061.7829 656692.5945 666712.7894 817406.4725 763167.4432 871106.5215 726390.3362 874491.0408 980308.4027 0 374929.6359 484761.0183 352981.049 430178.9075 502102.7065 623595.0639 616606.46 676335.3136 0 718508.4417 601756.3461 736074.0139 505113.7401 340237.6221 271747.0579 527485.5647 350765.8749 596613.4038 647233.1464 793467.8048 725712.1194 759146.8582 556407.7262 536281.998 743900.6284 800423.068 459238.2326 516022.5613 750740.4945 732677.4021 0 0 0 0 0 0 210250.9544 0 615102.6146 196078.0704 674372.6942 713281.797 752437.9974 775360.3346 722912.7597 619306.7099 561506.1563 333072.0188 709594.579 394999.1704 366841.0455 523150.7032 606034.2371 780398.5131 0 692015.2541 428010.5802 119419.4019 695543.6973 837186.9633 734563.8051 763549.4835 581176.3596 649335.0781 860096.9284 542368.2953 668612.8122 767242.2002 668133.7385 586582.2632 875741.7441 645954.0686 619890.6025 683485.9204 844642.1615 772033.7966 508523.8333 778436.854 0 0 0 0 0 0 328512.3833 0 803471.9621 549353.5938 785366.7106 469044.1872 756131.6524 721491.9948 539343.1074 611866.4701 635558.9122 647408.6828 788403.0729 879018.4798 889994.7514 757216.6336 829870.0883 557168.6939 613947.9433 0 612811.4536 582412.8308 285460.3247 412857.6161 599317.8673 694743.0491 871199.0873 817339.6457 701528.969 368960.4542 1030348.091 566780.6496 739339.5385 570351.2479 698973.6832 375203.8835 631238.9637 396497.7117 577457.115 157322.4329 0 440407.4205 653450.7004 223.0188_211.2 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+Cl;M+Cl;M+Cl;M+Cl Multiple NA;NA;NA;NA 223.0188 211.2 4;4;4;4 223.0188_48.7 2375963.764 622687.3345 669235.8348 68596.5822 1301572.261 1137084.012 520535.9244 607092.1003 708789.3293 1120068.374 1072920.338 957717.0513 758546.4488 774827.589 519517.4578 671630.1863 551264.9089 526771.1531 512887.3135 800498.5079 742131.8911 1267857.254 228880.3561 849064.7012 1060024.068 1127111.691 439001.2999 475693.9032 991487.1106 821666.0968 596434.4347 897705.8891 786831.5067 989790.6026 899097.6436 654786.1649 742173.4612 951096.4569 727195.0369 964449.1546 814698.3361 1047502.491 1382060.893 1314699.694 1501908.511 1435747.507 208626.466 260644.9407 782475.0764 0 0 0 482699.1355 598711.6943 824151.29 924201.2356 1150759.295 990327.1119 1171647.354 1435190.822 1159401.997 1189120.5 1934892.719 0 814882.5804 1167590.443 403931.687 642281.1441 671086.1022 652479.3898 1010705.243 698797.471 0 277906.2567 592404.5299 783067.5126 568580.0966 703969.8848 278859.1867 0 0 600869.5565 960705.7374 1063457.527 671748.8298 1171820.883 503632.2052 773207.7377 645391.9363 845187.4111 874706.9186 927033.9665 1191882.161 700544.608 0 0 0 0 0 0 0 0 756275.9234 650276.1449 402364.5285 539727.3487 672035.3397 715352.2805 968187.3465 1379230.792 719231.8099 795574.5651 1282449.48 351250.2099 1030777.124 490900.6769 1069820.396 951522.9422 0 1209545.859 584450.8721 96921.79606 325509.6666 810595.3562 987103.2683 931181.0046 442252.4624 701906.6758 1576880.962 1052598.724 528019.2389 565070.4688 837024.5475 386482.9275 1665393.572 636012.7024 941690.2758 676552.06 1693850.388 1078697.55 1176955.513 702262.2218 0 0 0 0 0 0 551805.5009 0 963484.1399 509359.1825 507111.4176 706777.5313 868454.6299 692355.7415 730280.6784 650187.6676 748791.5967 650079.6043 2213842.006 1119585.566 1143244.069 938434.0464 894687.7833 820832.0566 695093.9568 0 632851.1102 844962.9998 687811.5711 648337.3599 493858.5979 928963.931 1077479.365 1137546.122 844568.7281 588562.2028 980545.0257 688194.8158 969169.1007 709565.1224 780405.6145 706011.0418 807613.7877 852189.5161 838207.3306 553066.9741 0 626529.0418 877809.5759 223.0188_48.7 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+Cl;M+Cl;M+Cl;M+Cl Multiple NA;NA;NA;NA 223.0188 48.7 4;4;4;4 223.0271_237.9 2508348.35 3251650.404 3262365.371 6572814.677 5813206.97 8215405.826 9893636.08 1800430.223 1307326.053 1450131.466 1605316.485 21677568.22 1928223.162 1567116.2 13970688.33 1311660.045 8959747.799 1493977.485 1573191.641 4451393.605 1147964.501 1797614.29 1502150.26 14733802.41 4933413.909 4952051.806 1357345.445 1530117.774 1155077.728 1799864.391 2031271.611 1816906.138 1406235.948 1548399.786 1505635.932 1859394.97 6658632.769 1560839.346 2019621.912 1808515.521 2038883.675 1476181.082 1624988.754 1397406.662 1041088.15 1107863.387 5899686.053 3057889.372 1914083.758 1169114.284 0 4053379.283 2264648.246 1814046.689 2404086.118 5264905.134 6824400.33 4500709.366 2701552.482 14133539.62 1482680.674 3108942.007 3832413.176 1059636.257 1786247.699 949632.7957 27122379.62 6821460.176 2172864.25 0 3128071.339 2818213.968 5060418.427 5083908.038 5334938.635 0 3040570.483 3037552.242 7395842.815 2720363.772 4572056.135 3224992.067 5191210.352 6042298.712 6792282.475 4889215.203 4203262.286 5565658.147 3565522.507 4855163.487 3076594.631 2379514.657 0 4160487.799 9400723.167 9579701.99 3243565.615 0 0 4245084.887 2632506.625 6477533.416 2133283.45 5880429.379 0 18702949.51 3759073.408 3709911.957 2545447.442 882978.1925 0 0 11961570.29 1051860.532 1420517.707 4172538.771 3704406.864 4203781.159 0 3129139.694 15615294.71 17026673.56 0 0 2645791.511 0 4980510.233 5656390.276 947627.0934 1232628.976 603239.4528 2312155.519 4783167.275 3792327.221 0 4737637.711 3917879.664 4860740.902 1485842.963 5013856.456 0 2727178.684 15444237.19 24232261.62 5308946.269 3104492.542 1797378.993 4995057.88 2921588.7 5830679.679 1735123.91 4430783.861 12525660.72 1195600.301 2296037.547 241878.3316 1210736.994 2530707.42 6782695.895 5467494.532 352786.6554 552374.457 703962.3248 486729.0461 451491.4081 7410510.796 2326686.338 9001027.066 7063711.438 818498.1598 0 855673.9884 2270294.03 7362243.916 28842603.39 2027811.323 5993710.814 542378.579 2423839.261 5995315.048 1261317.104 12865910.22 494137.0789 1197789.553 287082.9983 404099.1331 242972.227 13370753.45 9443602.071 8738030.579 7346289.22 223.0271_237.9 - - - - - 223.0271 237.9 4 223.0281_28.7 1251462.226 1349785.034 1585010.994 1096927.326 556782.8414 1005155.78 438810.1394 779665.0943 48920318.39 177855.6226 255449.4242 582657.9706 1337017.19 861612.9911 765818.1369 147536.6163 599939.1378 931207.7708 328464.7842 251177.5389 6391281.463 139560.9592 954400.9106 993180.6123 715581.1895 752035.433 719250.7792 232312.7496 7679203.4 719700.5538 772397.0912 829929.5171 3997917.144 229908.7595 534230.9387 1127894.276 953226.3909 1158349.578 297143.8991 17892680.44 357324.565 424719.7975 498502.3055 425362.549 503537.2284 751014.7324 1490755.952 1197812.054 304694.4445 3181274.758 6267705.701 16113340 4156213.43 4673883.134 0 0 0 1804450.741 0 0 0 0 366218.1243 0 0 25118729.07 0 5653973.783 0 0 0 0 4928662.115 7007229.569 0 0 0 0 1099320.196 4346834.387 0 0 0 0 0 9191533.278 2112302.363 0 3362691.196 4555593.547 0 3071873.9 5632803.667 3733616.945 14870475.73 10272507.34 2925279.793 901425.9935 1171987.753 919422.8275 2010507.368 1967114.312 156134.4856 322461.8268 383152.3947 294788.1693 731699.5351 218307.6973 984236.4609 1328522.561 2796519.125 950676.7579 320596.2931 286350.5932 2774182.648 1742409.934 570446.2431 932233.6127 14721756.07 1520555.134 2918547.968 3407659.194 1288756.331 1573496.147 948029.2518 353683.3718 808215.0914 50114130.76 754084.2528 284776.6967 514791.2669 1472548.509 1584202.894 987883.866 1048002.629 342835.6138 1109674.542 1531430.555 1125629.409 1759088.076 760416.2722 2164052.599 2611390.375 1983283.732 1007596.789 890488.5207 1863458.658 1530956.682 3770672.668 1955982.331 666210.5437 1347529.156 1094627.327 630066.4322 919589.131 2519433.658 363555.752 570107.1203 1753683.975 1284865.659 704699.7049 533342.1785 611809.473 699435.4069 1167545.429 861894.5971 732303.9192 2273936.554 2856278.199 575300.6585 1377476.796 1490338.231 3497974.101 49457641.1 594395.1355 1477655.753 1452410.972 526853.6199 7619404.581 1328070.44 1391531.551 2161330.551 1260624.508 58868.18173 584550.0098 2035349.551 257733.4106 905870.5436 1608029.66 2951744.088 1581533.011 223.0281_28.7 - - - - - 223.0281 28.7 4 223.0488_23.7 569419708.8 485217389.8 579331068.2 578008794.4 1199176144 1159339621 387962187.5 404135919.3 406873103.9 524721084.8 503720154.2 342581873.3 453747705.7 681620227.9 416675497.8 544855635.9 457451884 391971327 448022966.7 481945514.8 654213846.3 691170752.5 899974119.3 589112796.7 1076289394 1117259636 390999405.8 487089547.6 665318317 519505828.8 583011879 546108881.1 588527612.1 506114188.7 542369117 504360490.3 658810158.2 719241530.4 491326668.9 556134707.2 725274191 761701719.1 505255281.4 519611651.6 948513057.6 1041232900 589848823.7 560858166.4 511141909.7 716136599.3 1307149700 1303415906 686270741.9 679322085.6 512594863.1 445568411.4 486430861.6 449902194 440544767.1 493080740.5 445626855.9 507591283.8 576901142 552185939.3 514964585.9 481129038 427885676.8 519629659.5 449785149.6 491461820.4 496008807.2 556730922.3 695454659.8 628675224.2 495431071.4 537757692.8 480248087.1 459648337.4 491489945.3 440167974.7 475386383.6 533105020.7 535085755.8 604022023.1 563501192.3 470671247 483092182.2 549289009.9 587550299.4 670804635.3 567040546 590209161.9 962050265.8 1033260610 1192096199 1188931454 599115848.4 741918674 1028640884 1041299045 735770623.6 668233076.7 335992187.5 286345034.8 441237075.5 502096767.1 444078456 578838112.7 557363552.2 307917400.4 465424835.8 359636909.2 567829705.9 459754171.2 416638608.2 476139659.7 438872932.1 494958251 448772227.2 457876132.8 775145941.6 794907403.4 585248659 484206832.9 414571550.5 501860605.3 496525990.5 544993435.3 583529412.3 422533986.9 689316855.3 470363747.8 509763894.1 566231557.9 806895481.9 521481763.9 586225861.7 728065616.1 656606646.7 1024723698 1115341041 1053561468 1036648618 993366859.3 660503434.6 601072290.6 439123952.2 469454149 686071592.7 680880672.8 484401992.7 310460570 353007970 348645104.3 610143589.8 662880105.2 557439749.9 599414078.6 329558602.1 412462463.8 910397463.8 857802503.4 750192686.8 741331120 684877164 691303395.9 420253548.5 543049405.3 515261327.3 900848142.4 666027188.9 616959355.7 424143029.2 410487947.1 861805348.2 934952712.2 800141269.7 455947435.4 1116259758 715184967.3 725714665.5 800151977.9 563102485 557468822.3 876263713.8 991998884.4 808138875.8 462131364.6 484178594.1 306475465.9 472056789.7 223.0488_23.7 C19272 Nifuradene;1-(5-Nitrofurfurylidene)amino-2-imidazolidinone M-H Unique NA 223.0488 23.7 2 223.0558_28.4 11400679.82 8787355.56 7928265.62 8547760.145 5258789.337 10166367.4 8844620.852 11416884.76 8479247.795 11898835.61 11167324.17 9143336.315 12037110.76 12631120.33 10279953.33 13484368.55 12771093.71 9910890.795 12032491.83 11024753.17 15449338.28 12945610.56 7940494.304 11803728.5 12616878.99 13685907.23 10806545.16 12358552.53 9935851.588 9473348.047 11105514.24 12816374.6 10947773.13 9846179.178 12061079.21 9417503.539 12129043.57 11501337.73 10910787.86 10387778.38 12618004.35 13082830.14 13029043.21 10692251.95 12146799.21 7421087.233 6836919.134 7629375.322 8482557.542 11173946.88 7572566.372 8985393.311 12466748.05 10818880.7 9223068.674 10317503.05 11192965.47 8492045.834 9391284.711 10926018.15 9794579.87 10893194.48 10694847.95 10930340.68 11502074.89 9626454.515 10243146.14 12239867.94 11060169.72 11485907.64 11681690.73 11769811.07 11009575.63 5855522.061 11693125.54 11185255.26 10672598.72 10806509.2 9943964.585 10152853.11 11395612.76 12120573.53 12349477.41 11972923.94 13159853.9 9294187.19 11252555.54 11186508.22 13492367.83 13814759.63 13714173.79 12293051.27 3038383.474 8036688.344 7788289.983 12698775.68 10450024.17 9860631.57 7950004.473 9407643.891 5368447.771 6028041.251 9259154.656 8664465.43 9827226.13 10151785.09 9648022.544 13142551.36 14281449.89 9349301.588 10216329.9 9691326.348 9262363.526 9973061.235 8937436.435 12854402.36 11643832.53 11897677.14 11060908.08 11072787.71 11438402.16 7988802.235 12719387.41 10538722.8 11937321.68 13111358.36 11808538.59 11794676.97 11416043.34 11848069 12842595.19 11118220.25 11748660.34 12807726.63 15725907.8 9792279.665 13497174.27 13978559.15 13519201.92 12198901.85 8276992.546 12126281.6 9687398.961 10507922.93 7478138.231 9949669.435 7880625.462 8435556.446 9559278.679 9898214.142 9877965.954 8629168.625 8775418.191 9041345.526 12366261.6 10701808.87 9817027.614 8113705.836 9109300.725 9461446.636 13458210.15 11971482.76 10412407.37 10876027.31 8603462.416 14355958.24 9862879.276 7289780.791 8221813.291 11878498.18 12319937.74 10345486.47 9758526.785 9719808.915 14429380.09 13732391.34 14927141.62 11182731.1 16507876.21 12809764.49 13132663.04 14683968.48 11332984.82 11292526.86 14119447.81 10939026.47 11109317.61 9662796.764 7586784.098 9696511.541 12023115.13 223.0558_28.4 C16485 4-Fluorophenol 2M-H Unique NA 223.0558 28.4 4 223.0812_282.9 804329.4748 544278.7473 534018.6392 439512.0603 534548.2007 488880.6604 585283.9542 576014.4745 556348.2886 436414.5362 517530.6054 480283.2111 586224.4837 582259.2302 687184.042 693144.2513 649245.8302 664112.3019 740735.9044 694375.5896 873165.4306 793495.5771 641703.9814 468736.969 744301.9319 772143.6399 470401.9762 582559.041 656411.1541 713912.614 758670.5453 1044137.487 978336.8232 714870.7564 800365.0041 868494.095 618411.8841 948060.228 880909.2408 730360.3338 759559.8016 919022.4075 877651.2435 843075.5322 918809.487 950641.498 1175233.129 926883.2457 2769568.379 1802457.719 1634866.578 2184817.338 865966.8561 888213.9745 773942.6424 779249.2518 671525.6398 792682.6688 733266.4736 809958.5943 780578.3482 730387.3854 803800.0597 578919.6265 357136.2672 983557.9031 746420.3381 375240.492 413304.5558 483473.6297 416648.7113 534933.4024 527617.6695 434535.6487 559616.4217 470346.9989 595207.8076 487160.883 469744.8321 606754.187 657017.0746 687786.2381 763148.0986 538359.9572 866401.431 699125.4554 691142.7302 704652.4946 708198.9242 713781.3618 859674.7135 951130.5115 701019.0104 737248.6419 578752.151 944203.3821 561903.352 719395.9376 399409.5608 1206056.085 539614.9586 654028.4081 1315164.151 710797.4348 638978.9515 564111.811 802432.7832 768792.3326 650346.8391 1141383.572 848379.4131 416781.8038 393142.9425 794998.047 914721.6268 521288.2054 573793.7797 847981.0742 563994.3267 927391.7305 572074.633 689886.8191 573819.0962 538781.4928 720482.5681 878120.7312 1247505.085 780447.7996 1000901.671 782645.1903 885206.5747 776763.066 857805.8437 989443.5932 710365.8681 719217.14 724838.1882 976554.3437 1154361.825 747908.6156 904540.0533 528598.5348 1366900.936 633431.4793 549490.361 847322.6533 1336624.943 614346.142 705711.4495 387821.3591 977624.6998 416106.2885 1222135.811 488465.4529 1021901.231 961886.3154 745727.72 1021592 679574.473 385228.5392 813450.2688 573912.7797 1217828.795 738529.3002 813659.0461 906851.0394 1012905.29 940653.5229 614672.9641 934796.6478 604197.5273 765649.0576 670370.217 826980.5206 697689.9563 422571.4416 1017776.143 663051.9006 559145.6033 665000.7976 691542.8297 473117.7737 896982.4919 748275.6366 446470.6585 856856.0461 1040034.768 639888.728 538164.1768 652204.2754 1011041.107 223.0812_282.9 C18509 Dinotefuran M+Na-2H Unique NA 223.0812 282.9 4 223.0963_43.4 617296.5625 742880.7604 447157.7862 867338.761 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 756304.0839 658935.8309 781654.5087 968853.1867 754560.0796 0 0 0 0 0 0 0 0 0 0 92003.81998 0 0 0 0 0 78470.10048 0 0 0 0 0 53190.64814 0 0 0 249565.4709 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 607045.2108 907457.3385 677600.8564 546833.1826 461880.6277 432600.6475 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196418.8662 120444.2862 120282.1129 173991.175 0 0 0 0 0 0 0 0 0 0 0 444140.5328 423657.7914 379866.5061 334673.2941 394858.8911 453097.9756 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 0 0 0 0 0 0 0 0 0 0 0 410071.6325 404773.2937 379270.6355 797066.3928 223.0963_43.4 C10673;C20417 Aspidinol;24-Dihydroxy-6-pentylbenzoate;Olivetolic acid M-H;M-H Multiple NA;NA 223.0963 43.4 3;3 223.1094_26.1 5307655.784 0 5275492.115 5302057.02 6238764.404 6330223.972 2843957.494 3026403.443 3319418.197 4025075.031 4411852.012 2332466.887 3882681.705 5255428.709 2702982.485 3623420.692 4023466.567 3140261.495 2669942.578 3936924.036 5071450.356 5589724.566 7789388.508 5386218.027 10981473.78 0 2873223.746 4618437.701 4999215.985 3966790.032 4270965.219 5575248.391 3903027.216 4382035.579 3788786.374 3453735.537 5990095.874 6604840.828 4500777.003 7873738.727 6239055.548 6707737.635 5098058.901 4899123.08 0 0 5484429.091 6309137.82 16429231.52 12208502.94 6114207.903 7540250.476 13899968.6 0 3390879.078 3011790.708 5421723.148 3290247.029 3689308.014 3151012.801 3141842.774 4063286.212 4111964.104 3665302.292 4295041.695 3561054.439 3047178.536 3960523.315 3032641.516 3623393.137 4181534.41 4227317.925 7662876.275 9699976.182 3458186.04 4166195.722 4264497.31 3548930.101 3861952.028 3007881.924 3311805.397 4318017.16 4340437.377 3937391.083 3853452.411 3381076.533 3412898.584 4382120.916 5232784.238 5613722.86 5306316.328 4653467.229 10911356.86 11326378.16 12282100.66 9948464.914 10761406.73 15626873.95 6020052.571 8610054.344 0 5444844.604 1821111.467 1454070.775 3703791.393 4923790.892 3115949.602 5311266.863 3743590.953 2263895.874 2897705.061 4809132.805 4573571.94 3622236.539 2539693.469 3246150.02 2479206.365 3461285.101 3087958.578 2451577.916 8297111.397 0 5808071.708 3634801.419 4225256.73 4241907.128 5378484.652 4047403.08 4929947.426 1979043.863 5615679.815 4125575.864 6164402.437 5740279.767 7270730.757 5680527.759 5805723.111 7119116.743 6470144.075 8860935.113 7727871.216 7208639.646 6827527.265 6862563.175 15765777.51 15759781.61 5943228.572 0 6147050.038 0 3816896.342 3642186.625 3750346.978 3104630.255 5464107.579 4917013.67 3512616.98 4195630.234 4987259.174 3332692.838 6251106.794 5799215.611 5321130.576 4575219.276 3524823.868 4176230.211 3224553.877 11147512.07 0 5752939.755 3601413.47 4583944.958 4580015.04 1975705.242 6128389.039 5187523.545 5798046.21 4501689.163 6669685.859 4736225.721 5923039.101 5875155.829 4439208.252 4789558.214 4390627.211 0 0 7344156.279 7310899.169 18397916.92 4920904.37 223.1094_26.1 C12288;C17858 alpha-Amylcinnamaldehyde;alpha-Pentylcinnamaldehyde;Atractyloside A M+Na-2H;M-2H Multiple InChIKey=HMKKIXGYKWDQSV-SDNWHVSQSA-N;NA 223.1094 26.1 4;4 223.1328_173 349582.4218 439417.6782 463491.2984 240970.104 0 431751.1501 161248.2005 540574.7559 0 0 417451.7614 380518.8222 200717.3704 354784.5285 272598.8506 293997.4084 251713.5683 498631.8487 331706.9243 300955.1582 588514.5899 0 307589.9597 390835.3117 289479.626 0 577372.8745 338578.6322 343583.166 98121.51685 397063.7107 131800.9074 150024.1953 204091.2483 547752.0743 943836.2293 188768.2843 281757.9794 240256.6678 0 412749.2153 0 343780.3507 0 461472.0954 0 238012.5913 321084.3068 248786.8496 356194.2629 415768.8969 385008.7738 0 343961.4352 0 436390.6024 0 390653.8001 254276.3135 313268.3488 772489.3728 212708.1817 321474.3291 0 0 437847.7771 182443.4709 232327.4378 271782.1722 565626.7511 353911.7239 278336.0678 0 361289.4338 198950.7552 0 423407.972 85141.74867 439046.2989 484647.0905 0 0 28789.71631 441343.9502 120508.6053 120569.0545 271868.1961 445438.2217 413428.04 0 0 436778.8723 0 0 334619.3198 395285.9145 344307.8557 476707.5909 434194.6781 314902.1643 442825.5976 0 406036.0559 291816.1348 0 304213.3457 198665.858 0 405192.7324 379717.8794 370593.9339 263163.8936 366873.1101 391501.4766 251975.9208 351795.2929 0 0 0 454001.1163 296409.1441 0 289776.0274 29515.84706 0 196862.7747 0 335318.4603 479255.1553 332890.4952 483035.8776 146983.3345 0 211159.5391 0 0 0 272496.199 667299.6844 473171.6024 350354.7636 0 472687.0769 425515.5234 569725.8142 393671.995 430894.7008 583318.9516 589047.6911 0 315886.1176 276089.9691 318576.8217 465270.292 0 623134.0252 0 0 135649.0182 334192.2568 0 534642.4776 0 382297.638 533660.9699 0 0 0 84940.32235 253166.6617 644290.6186 348227.4459 408740.8287 0 200797.752 203257.8297 110544.8713 0 273607.07 0 84296.86891 0 152550.8036 189475.9029 0 395557.4546 0 498942.3148 515067.2433 523465.5354 317986.4327 223.1328_173 - - - - - 223.1328 173 4 223.1328_86.8 1234747.382 2566770.525 1978054.651 2164912.19 0 72288.39588 198547.2427 185248.41 0 0 207819.6053 51865.86868 180266.5529 253248.0996 228369.1583 189848.27 106795.2932 204848.4874 248119.6438 350888.2955 169586.9224 0 199084.3769 256134.4897 228196.4189 0 150097.9762 239272.4961 142889.0287 0 173778.3818 197685.7788 204062.4246 158382.3744 174425.0709 361907.6248 164511.9305 132469.0985 231011.8742 0 187503.8744 0 309554.7104 0 164517.4477 0 1767606.031 1853213.318 2779456.744 2510510.893 2182678.014 1797263.983 0 246101.104 0 344652.2326 0 268249.0919 0 313313.3722 158535.9576 327814.2929 217896.3512 0 0 133804.0748 228359.613 290826.0683 178967.4376 181449.4825 157279.4363 228740.4441 0 212138.8633 213259.3999 0 210196.1448 204069.081 240980.9179 151523.24 0 0 230511.3827 110780.3967 214340.4511 190105.0879 163389.8941 208665.2552 304981.5839 0 0 104352.5796 0 0 2026194.424 2231795.268 2090731.649 2418381.322 1943585.909 2042025.006 352518.7781 0 195514.8297 166130.0459 173443.129 235601.3666 201051.9982 0 303487.5685 266663.5964 188759.1893 232644.2386 279866.1648 227009.4204 216714.0292 178632.6891 0 0 0 363448.79 129611.7153 0 308579.4789 165671.2765 0 338214.0166 301761.8095 258134.4981 83441.00769 218424.2298 99192.0903 131510.4597 0 325475.9496 0 0 0 99966.53235 286610.1364 357065.9382 164577.4769 0 1396977.629 2135795.342 2733619.974 2200375.759 1819748.853 1706364.963 122103.1703 0 116651.5463 97509.23417 36544.59608 104779.157 0 0 0 0 115511.7009 0 0 123698.9538 0 0 190723.6788 0 0 0 240765.4351 0 141556.8946 160674.6646 268790.9057 0 123827.6636 123541.8842 0 0 77707.01162 0 0 0 90045.15591 151192.6783 0 178303.5456 0 1541815.651 1582322.882 2301465.681 1705294.926 223.1328_86.8 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 223.1328 86.8 2;2;2;2 223.1691_178.5 11275091.08 14101368.16 13093684.12 12802380.61 0 0 0 0 441859.3189 0 0 0 61834.26995 0 0 0 394485.3839 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 590234.0965 102650.9885 0 201191.2974 0 0 0 0 0 147727.2527 0 0 0 0 12741580.75 12927859.5 16979673.05 12180692.1 17853371.45 16990103.92 0 0 0 0 742718.9231 497520.5526 0 0 0 630767.7748 522544.7375 0 0 0 443339.9279 687768.1814 0 0 623303.5931 0 0 467029.7501 0 0 453010.0774 485760.396 0 0 0 0 0 0 613863.9177 460490.3598 677126.0239 447660.8678 0 635201.6001 472353.452 475878.5864 496446.1518 513554.6136 14714684.84 15637994.71 11371361.69 14353296.85 15946286.17 15713336.12 498829.5868 0 654931.8169 1178631.553 1288613.758 0 473877.7934 0 0 467006.065 488553.4356 423814.5812 0 488303.9775 477994.427 0 0 0 0 0 505288.3159 0 662679.2973 831658.2154 1656442.986 0 648480.9193 856677.268 885601.5023 850262.0732 602019.9918 712661.43 0 462457.5442 495553.2329 0 0 0 492410.0155 0 513981.5717 0 15783777.73 15866701.92 14615443.85 10830491.26 12131984.2 11900375.98 0 0 0 0 67327.90235 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84656.20169 0 0 0 0 0 0 0 0 12573697.61 12854080.42 12255535.19 16081808.34 223.1691_178.5 - - - - - 223.1691 178.5 4 223.9041_211.7 0 0 0 0 0 0 0 0 410368.535 557276.5119 384668.7043 0 274247.2734 619912.2746 636187.1212 462859.4235 611172.2767 557869.8758 481374.4127 713621.35 452674.3131 563979.0029 713704.9735 510171.7094 551348.2056 619949.8446 432994.4111 183234.271 345363.1949 1793557.428 0 684731.946 571245.2866 662334.3986 464177.0404 355270.2872 506391.1962 0 0 115065.5355 0 0 221809.2253 507724.3258 420852.2664 790770.289 0 0 0 0 0 0 0 0 0 1150425.314 2204803.964 361821.4874 329084.52 341007.5318 321725.9666 468129.6634 353936.9565 1040307.757 381105.8321 0 435887.8846 340543.5598 316560.9104 323479.2249 393440.4319 210301.6974 384961.9313 291969.1107 216701.5178 394113.9397 410462.8596 212875.5661 377967.0721 289750.1699 460687.2957 272068.3461 303643.4591 324080.6781 280638.9997 296689.438 336656.0302 236707.2642 417280.041 276402.7427 421200.9253 361845.862 265017.2543 344464.0164 0 0 0 0 0 0 0 0 0 0 0 0 1127018.601 0 319413.443 478412.8468 574733.5675 433803.001 179268.3437 433759.6832 485174.4057 525552.8071 486549.0836 452770.0203 676616.2085 296954.9186 601867.3228 510840.2172 311311.6836 283930.3978 0 423846.0895 728702.7993 0 314886.7302 362601.7568 397726.3249 419300.3699 464995.8134 468198.2384 905554.0093 460069.5158 840192.2731 210782.5036 159564.9214 458822.1393 448137.6651 493613.4253 0 0 0 0 0 0 0 0 0 0 0 0 222838.8322 421013.6119 0 0 758036.5384 0 397615.5472 194623.121 257751.0327 512548.708 251073.3337 0 665175.2225 178335.1201 787013.0691 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.9041_211.7 - - - - - 223.9041 211.7 4 224.022_19.7 0 0 0 0 800141.6114 24216.83941 0 0 0 0 0 374051.5364 0 0 0 0 0 0 0 0 0 32112.31891 0 0 26730.18373 47872.2658 19085.86827 0 0 0 0 0 0 553804.389 0 36323.49122 1193840.216 814883.2705 0 0 534685.4213 0 0 0 0 0 0 0 168734.6493 0 0 0 0 0 0 0 0 0 0 0 0 0 616843.6211 0 0 0 0 0 24515.54778 0 0 0 0 0 0 107655.5925 0 0 0 0 0 0 213777.617 0 0 0 0 0 0 555503.7754 0 0 581900.2776 140927.9108 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1102652.276 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 64080.79418 0 0 35302.98284 564457.5501 373769.85 0 0 0 64531.06713 0 0 0 407555.1922 0 55605.33548 390529.5047 0 0 68853.68739 0 0 0 73883.19891 0 0 0 0 0 0 0 0 0 0 0 0 384938.6824 1625364.642 0 0 0 0 151541.5611 0 508104.6478 0 259511.4376 0 0 0 0 0 0 0 0 201144.516 0 355959.2811 178369.1632 267256.5846 80996.21721 74802.02073 0 0 149040.016 0 224.022_19.7 - - - - - 224.022 19.7 4 224.0257_26.4 279159.7635 1678235.272 1014178.345 709051.9701 0 0 0 0 215188933.7 0 3007308.885 0 86653.66656 0 0 0 0 0 0 0 35453482.79 0 1240818.284 0 0 1185223.905 0 0 37709146.5 0 0 0 18809187 0 0 156088.2773 0 0 0 79831696.69 0 853468.4821 0 0 0 0 298560.8689 179829.2184 1597474.285 11721161.09 5660981.559 5921671.095 5855792.158 0 4511959.7 11445246.01 4329551.932 10517651.35 0 5088849.494 0 0 0 0 0 144363678 7377623.562 3095696.526 6428140.324 3746182.587 8129493.87 0 0 0 8628980.865 3443029.387 0 5346179.262 5064171.978 2314657.75 4573454.28 7239889.402 0 17246046.01 5471336.428 87094217.52 6082058.056 2337033.871 0 0 0 7625595.725 0 0 5476727.9 4335055.823 8568698.433 3137067.932 1859814.852 2688542.493 492944.9039 0 1375682.229 0 3055917.685 2578402.47 1993761.446 0 1489562.61 906319.2983 18536484.42 1774888.556 670495.5595 2016526.095 18903830.48 1507556.661 3487549.572 1886063.619 72225489.75 1119884.145 1321674.786 831790.1416 1770184.86 1375341.003 2389167.877 3067387.476 400661.2899 218564782 2475357.124 1867642.236 0 1322361.719 1608104.914 1247086.891 1830424.312 1396806.529 2544678.428 2066461.877 0 0 188546.012 0 1939048.986 2014691.607 2806895.94 5943726.745 3980308.248 4156279.364 0 418179.6362 1749755.363 1663064.481 2431929.132 1979434.079 1259321.894 1777392.852 307310.6988 1752346.14 2563110.846 15632184.15 1076644.092 2809517.116 373516.4972 2442017.404 950580.8011 11559588.17 3350735.136 347285.2335 1244229.121 2807856.228 3707524.276 2482569.382 3914315.578 222589881.4 3614103.45 3842755.444 3127026.647 12157082.26 11659481.9 2546068.582 1279293.378 5456732.773 460468.2126 1367870.144 1273555.03 1387524.071 360358.7379 3758457.4 3656101.762 5099322.757 4722481.912 224.0257_26.4 - - - - - 224.0257 26.4 4 224.0267_145.2 206779.1693 227969.9485 199273.7956 218371.8296 397690.005 315023.0339 364173.8463 158674.0494 0 677758.3687 405685.445 985548.6013 191875.0587 257222.4076 604471.2104 380039.5914 605157.8202 365026.1237 388401.8671 651588.0366 0 809039.0243 1041383.522 1123484.801 902512.3462 994796.8865 385058.0449 805062.7268 0 1595921.822 1125764.433 1312246.445 0 1998038.47 1522458.115 1054401.088 1311640.629 1056179.907 879551.7242 0 1313680.872 2372389.044 1593124.241 1937306.695 200167.9661 208952.7081 813632.0192 942458.9426 1850932.602 123991.4575 41378.59231 112793.5771 37342.12088 55450.93532 325155.0947 413274.2844 332411.7442 256921.1044 477017.5362 905893.2812 335288.4565 920688.9269 756688.574 512959.1926 445484.6889 0 1258722.88 1246441.357 623492.1413 1858623.15 957771.9693 1237360.14 278872.7221 316572.5778 984473.0496 2049110.855 1069906.008 728830.7343 1509819.899 1332941.834 2126269.515 1583643.643 921786.0672 1708928.367 661063.3848 0 395870.0245 1328963.107 1323328.545 1673753.509 1157417.008 1196983.052 1005912.656 1168249.675 260116.3474 293368.3978 374256.4354 225219.6587 0 0 0 0 844432.5094 1161353.537 1135770.025 1942328.479 1178418.643 1818132.738 1091447.674 1315495.331 911085.2728 219094.7141 1054036.932 398596.4415 0 1304749.075 828073.3318 630847.1493 0 488441.1529 114001.1265 169591.7611 1569751.606 1514341.076 694245.087 902170.6009 1382055.454 0 1940167.566 487476.7984 1451549.699 1193361.824 1137183.261 1948579.359 1275954.728 653445.821 1073311.254 880273.717 1368488.936 1283009.179 384841.8834 496158.7487 73119.39869 167247.2929 646152.9552 275824.0835 238213.5811 298101.7365 292914.12 279720.1601 343988.8608 456655.4906 563564.5851 221106.2288 454112.3125 540403.0685 685227.9522 543734.4963 724221.4677 0 438375.9274 821754.0044 1043002.971 1192507.288 1102195.103 0 520618.9045 571223.1047 627445.1838 1326018.492 745492.5401 1583606.372 661537.9243 0 1328327.152 2571434.57 712996.6263 411055.0197 2768833.525 1141739.716 938429.2642 826315.6137 1394901.502 2108191.063 1000194.312 453217.5324 535308.4308 487309.5201 555950.4845 1125354.361 1523410.671 224.0267_145.2 - - - - - 224.0267 145.2 4 224.0267_231.4 319123.5704 428390.1474 891764.3977 768112.7443 1324405.203 572534.455 1077952.649 145055.2033 0 101516.3831 146409.0535 2397730.346 74311.72399 119557.273 967121.6231 54472.38615 1200810.169 92301.8445 273052.3399 358273.2417 0 142413.1061 97272.02087 908152.88 408029.9533 451652.5535 68075.02909 103733.1039 0 166688.6016 158848.806 184803.4519 0 93459.51179 84448.67751 121549.8146 515820.2486 63147.68286 277663.161 0 128948.5643 139091.7856 89867.83909 118940.9369 0 0 330228.4851 682433.6645 256620.8186 0 0 261638.2558 280783.0581 266462.4577 192303.2392 701864.0397 406295.9378 0 211876.1815 1176018.606 153761.1688 272197.1147 169786.4397 224758.7783 198814.2287 0 3159662.909 193306.791 146256.6209 198613.308 237211.6572 133529.1854 409492.2608 455896.0131 204384.2569 316911.9755 546132.0477 236125.791 289153.8795 145306.1921 419107.0026 282358.3399 307592.8292 225675.545 407394.1643 0 329000.0938 204019.2333 276229.205 254960.0076 162078.3412 256098.2079 83036.53803 323458.2051 689477.9591 474625.2986 419718.7064 160423.5058 143073.1327 407757.9693 295460.2238 821618.3814 395848.3557 231630.6228 267286.3415 2576331.834 221037.2041 310901.1394 168755.5068 271330.9596 0 257098.0184 717707.2346 224386.1888 0 174328.8608 194699.6574 203513.7757 0 276848.2535 830471.9855 1104592.964 132094.1176 187421.5873 259078.6479 109663.7198 174091.4583 0 291014.8975 136702.7496 93843.54507 253149.9213 287319.8023 393886.7379 308373.0703 130912.9546 303442.2144 292519.0157 197250.1506 273333.0382 31640.17595 202622.663 1051976.856 1206391.862 475891.5275 480013.9119 639231.4725 78095.33924 229142.4071 434182.137 37517.16753 848278.0034 1184196.532 49649.20839 170386.0256 0 221502.7818 266665.5825 1306266.601 0 0 26268.41165 45138.86242 0 0 0 291411.4366 587349.0461 1078176.293 0 0 0 70040.32668 0 2337925.526 245280.3951 1036025.37 0 0 1641383.812 0 1359278.215 0 91203.3054 56259.1172 241703.283 0 560896.6034 933916.0895 933683.8483 307363.9305 224.0267_231.4 - - - - - 224.0267 231.4 4 224.0304_233.8 0 0 0 0 504749.0792 188429.1935 638026.3366 0 55813.72433 0 49724.17104 631645.4863 0 0 832221.4389 11318.14323 689198.3345 104625.4592 83982.76324 140988.9648 32170.73826 36439.92637 114786.2839 519148.9294 104659.616 109332.2125 20644.32977 65035.78769 69159.25844 45416.0056 88796.39439 43318.94272 9578.487297 104709.1984 55162.54127 47553.83629 241121.8582 102727.5525 28679.44396 192033.2879 35128.74559 84281.4976 153050.7262 13486.54978 0 0 29190.83201 0 499840.6904 0 0 0 401877.7833 660491.3919 148255.1163 89028.73836 0 0 73541.28644 307837.4317 409918.2416 218877.5951 142657.6261 180294.6671 151161.0474 87300.00794 938544.5792 81036.58917 262703.2428 53418.16657 104542.3577 83502.36999 222801.8769 139262.2291 92825.70534 110396.4904 96388.50702 204553.4214 137448.2867 168581.5373 72784.10721 64681.2495 68868.38017 147821.0047 76129.18212 110610.8624 67615.69642 77019.88254 147809.2629 136264.0409 57695.87695 182916.6141 53482.24332 77966.60818 0 0 214814.089 0 0 0 149389.6375 385445.6221 190447.389 41389.64775 31848.31811 817332.1251 48125.77569 144732.7045 52683.05526 135689.6418 256309.7267 36233.06756 668459.8883 0 0 62648.11888 113471.3512 47511.29242 28296.6821 75591.19037 293813.0817 615310.95 75309.34516 42668.30297 47513.77685 345110.0127 0 745356.7003 68099.79458 163397.7029 111487.1168 201307.6769 152972.1909 87932.4768 131809.2324 268383.2464 85215.61051 217073.8932 139218.9179 272056.0675 69335.38628 357216.3821 296820.9028 0 303071.738 0 0 0 849035.7165 72163.40052 0 268552.5711 600647.9284 0 172571.5091 0 23061.7147 24505.25163 301455.1837 0 0 0 95244.56168 0 0 192901.4637 0 259456.6025 160157.1486 0 83535.11128 0 0 886798.694 481424.5503 72883.45457 172639.6571 0 0 679108.9609 118810.9021 313716.247 182083.0802 0 0 0 0 271954.1121 0 272064.1204 0 224.0304_233.8 C07999 Furazolidone M-H Unique InChIKey=PLHJDBGFXBMTGZ-WEVVVXLNSA-N 224.0304 233.8 3 224.0305_145.2 0 0 0 0 63507.48756 13689.23531 130069.6973 0 12990.79027 167392.7242 49714.6637 332002.963 0 0 182185.8394 51117.22759 215904.6781 65029.76867 63889.90182 169650.5192 56676.22979 202840.3704 321257.16 381184.2364 235365.252 277539.0015 55045.01168 193891.6497 59543.20201 548967.2652 343288.1554 435538.8825 226249.3433 728458.7522 538264.5832 301355.3534 444247.4123 318634.7286 236545.7811 528576.7551 419990.7734 943061.2398 593310.6767 737602.6517 49295.74797 0 208110.5761 0 681678.6319 0 0 0 0 690036.9213 53562.13154 101072.3777 0 0 103939.0041 229266.5287 0 246701.7838 177583.2613 106766.5583 77962.34523 61898.07383 438382.2076 419080.5222 132614.0395 584193.9508 264559.657 385444.3758 32072.93245 31806.07173 285610.2901 810812.9289 301168.483 179296.0606 535438.709 427154.3881 729173.2161 531672.8895 229103.8606 575678.3294 164099.8839 365493.6128 125217.9573 414348.7945 430957.9508 639343.2181 344075.1159 336036.3352 269855.407 363083.8924 0 0 40443.42842 0 0 0 0 119149.2643 215623.8765 339581.6724 358599.1865 718525.7064 433754.8577 703217.1139 326593.2137 500514.4483 253764.1612 27734.69856 277311.1989 77217.9978 0 566698.8693 240196.542 155867.5878 140036.4539 83814.74009 0 0 606746.243 522971.0082 170827.4868 242263.2618 430354.2231 353591.7683 951515.3208 86392.7773 529178.1516 409253.0284 347637.5399 640797.9842 485848.8686 131284.9455 322195.8843 232853.0269 483912.3476 395356.1707 70981.92133 95526.15256 0 0 115366.7629 0 0 0 448887.4848 250204.8665 0 226428.2191 216535.5273 0 193896.3246 207605.992 216002.9119 193965.1868 232124.3806 0 0 230276.4773 271057.9184 278246.6017 271660.4117 315961.2383 0 206270.797 202069.1885 306418.7484 227350.3425 347928.6255 204229.3077 311118.8459 311554.5668 535139.0893 228580.3145 0 644152.2843 274166.2637 247458.7079 242984.6977 315171.7609 431961.4052 261555.5473 0 203583.3439 176404.5189 0 253052.2871 289007.485 224.0305_145.2 C07999 Furazolidone M-H Unique InChIKey=PLHJDBGFXBMTGZ-WEVVVXLNSA-N 224.0305 145.2 3 224.0551_22.9 2114232.203 0 2263527.562 777498.3109 2990923.448 1029445.549 1584019.898 425645.1118 1685543.857 674776.7008 719545.1439 977335.1369 1354353.794 2226080.863 633896.2835 1207271.108 1472846.812 894622.2189 480287.8724 536996.5995 1246498.813 1145913.353 1995041.876 801889.7861 1777876.318 2050422.093 642032.1585 1813818.52 1482037.103 784921.029 506529.6313 1194575.255 859466.3761 1297849.732 706612.3266 508506.5475 2011182.314 1597997.471 1032714.449 2460902.827 828153.8831 1282777.595 965071.8569 1046684.778 1525599.292 2175133.538 1272496.362 2681908.413 1579955.583 0 2113704.192 1450827.986 970918.8974 2042063.084 1396807.055 639449.5952 869045.0283 982538.5737 458505.148 763472.4802 2773297.71 1191084.815 1113412.554 1663928.245 1042524.975 944250.8955 1190130.953 1628015.734 872835.2987 982740.0014 882314.806 1205432.888 2052917.554 1624751.292 1219136.538 896446.8546 1005260.491 1338418.574 1001638.077 913692.6393 1309376.134 1087796.574 1128772.508 1221242.406 1041444.855 969284.1221 1754614.485 894166.1971 1191887.242 730315.0042 894387.6945 1620983.281 2738129.242 1592032.797 1651495.924 1512022.588 875163.7588 2096049.986 961257.3966 1238838.557 1553518.777 1675790.33 1137039.316 968400.2658 1588663.071 1110256.368 411426.2199 751759.1241 957855.0094 942940.8785 1790428.038 727200.8546 1256166.447 370337.8525 1431522.409 925259.0791 1018706.112 1779127.867 2519392.21 1162512.41 409732.934 1182135.971 1349620.156 1448834.834 848217.3798 848327.0322 2081022.337 2018398.521 1213010.148 3185492.877 1264373.506 894127.2894 1082975.416 1162400.298 2101336.848 637015.9808 1605456.053 1118146.069 1850179.453 1902734.227 1481935.798 1669378.477 1482577.546 838734.5568 584662.9389 1326529.787 1673590.66 1246410.588 341123.3128 532209.8059 598367.2851 1380578.197 849370.647 510457.5439 1582128.761 1326702.398 1788910.224 871684.5444 927471.0726 1351181.723 1879249.825 960721.1256 1478825.795 795365.3891 803413.5508 3004026.905 453240.4838 1251921.17 842443.8095 1551243.352 1961970.197 1104208.12 892575.6969 2003890.234 2214000.791 1835061.021 1082335.16 0 1871901.518 2403206.73 1612823.713 1727576.775 1547615.271 873209.8179 1215520.637 1109086.659 1788206.801 1621624.616 1120382.638 1124206.042 2285840.49 224.0551_22.9 C11355;C18054 4-Amino-4-deoxychorismate;ADC;2-Amino-2-deoxyisochorismate;(2S)-2-Amino-4-deoxychorismate M-H;M-H Multiple NA;NA 224.0551 22.9 3;3 224.0606_36.5 142417495.2 52863623.01 91591734.99 91173524.52 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 82549094.18 92235075.39 60915536.96 66542459.76 125549750.4 125402436.5 2865455.594 2688848.793 0 0 3927223.84 0 0 0 0 4661542.704 0 0 0 0 0 0 0 0 0 0 2930366.65 2877804.791 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4585986.544 3593127.114 104081837.5 112758093.5 63610892.98 89089785.64 121764211.7 109532137.9 2601960.679 3057958.836 0 4598662.057 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2529677.146 2691458.652 0 0 3015831.044 0 0 0 4737196.556 0 0 0 0 0 0 0 0 0 0 0 2879997.676 4985379.189 108509519.2 110887802.6 77813392.92 65584202.36 83953512.05 78363477.78 4206336.576 4768320.413 0 0 4397589.44 0 0 0 0 0 5219906.011 0 0 0 0 0 0 0 0 5148547.56 4190935.758 0 0 4166071.984 0 0 0 0 0 0 0 0 0 0 0 0 5392956.039 0 4838212.323 85707350.7 90450475.8 66075236.39 181273707.6 224.0606_36.5 C19478 N-Nitrosoanatabine;NAT M+Cl Unique NA 224.0606 36.5 4 224.1109_51.4 0 0 0 0 907120.0821 890121.4576 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 832776.0754 857888.9582 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 767423.1247 776016.0332 180209.9311 0 1751936.003 0 1473041.569 1686941.318 893700.7461 872038.2801 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 830043.4333 811236.4806 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 816318.8622 796066.8207 0 411588.5839 631413.8701 554981.0318 1908322.104 0 925799.3973 945219.898 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 982223.2874 948167.9622 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 812339.0796 817087.8868 340105.8086 0 691412.9608 1209405.446 0 0 1107693.47 1159860.673 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1077512.671 1144984.734 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1015658.27 999683.1712 105275.6755 0 1428535.919 0 224.1109_51.4 C17253;C18755;C19097 9-Methylthiononanaldoxime;Pebulate;Vernolate M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;NA 224.1109 51.4 4;4;4 224.136_63.7 0 442556.4804 118932.5437 94804.51095 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94198.31112 113163.6486 328396.5769 206840.3643 142826.7669 112780.9381 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223857.1463 0 0 0 87096.27794 96338.30997 198144.7009 344393.0975 159015.2728 205065.7904 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 141576.6415 137901.9104 346761.346 295992.6003 210813.8537 203541.3233 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200180.8213 202715.4828 249962.087 195056.8425 224.136_63.7 - - - - - 224.136 63.7 4 224.1725_179.1 1723392.137 2811032.56 2323190.401 2372315.536 0 0 0 0 149839.3801 0 0 0 0 0 0 0 118068.394 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130847.8121 0 0 0 0 0 0 0 0 0 0 0 0 0 1883656.324 1989559.101 2543123.909 2082858.448 2522089.867 2397158.954 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 651574.3094 0 0 0 0 0 0 326672.6125 2239033.051 2385138.895 1586247.804 2139501.414 2461338.916 2395212.614 0 0 0 1360298.075 198624.395 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233852.5468 0 0 0 442439.3625 0 0 0 0 0 0 0 0 0 0 0 0 0 2331432.676 2306384.515 2218281.047 1929511.499 2282959.046 2055573.416 0 0 0 0 85365.86288 0 0 0 0 340698.7111 1769882.94 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1736808.527 0 0 0 0 0 0 0 0 1972524.667 2149472.925 2225678.177 2521515.16 224.1725_179.1 - - - - - 224.1725 179.1 4 224.5623_35.9 30204773.02 12999888.89 20753687.21 19135287.21 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 19042557.71 19205964.58 15042483.3 12629920.7 24269737.43 24587250.07 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 22419834.42 22605321.97 10877045.02 16870057.04 23737692.74 23207994.89 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 725600.1804 0 0 0 1758896.252 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 775612.5841 22255608.98 22023489.92 16357900.68 14096000 17766863.48 18357604.21 2675108.44 2986939.353 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 0 0 0 0 0 18510908 17009835.76 14420503.64 36685808.69 224.5623_35.9 C14791;C14792;C14793 (1R)-Hydroxy-(2R)-glutathionyl-12-dihydronaphthalene;(1S)-Hydroxy-(2S)-glutathionyl-12-dihydronaphthalene;(1R)-Glutathionyl-(2R)-hydroxy-12-dihydronaphthalene M-2H;M-2H;M-2H Multiple InChIKey=HBBDHJOSZGOTBV-ADUILPAYNA-N;InChIKey=HBBDHJOSZGOTBV-RXLYSQLDNA-N;InChIKey=UWBZAZWPTVBBEL-ADUILPAYNA-N 224.5623 35.9 4;4;4 224.818_30.4 9473779.723 13096709.52 14321208.48 13913867.72 1889316.666 2137087.496 3062109.862 3972693.84 1911143.105 3208873.991 2768005.642 2801721.941 3522770.819 2541987.129 3301628.888 3975462.09 3686011.706 4028738.039 3481969.011 2249925.439 3019102.91 2961660.215 3728189.697 3236109.862 2229401.439 2403339.796 2931435.24 3301533.965 2756583.587 2245389.215 2684121.625 3106866.636 2252205.841 1964426.618 3594467.352 1224977.955 1499180.275 2342367.205 4575610.309 4094255.552 2438694.353 2650319.481 2429859.401 2183718.889 1864902.368 2119493.605 9521167.469 9601961.787 14063666.71 16512829.89 13391526.18 13308057.06 4099678.387 3644356.411 2296081.647 4118618.637 3336261.412 4386804.018 3523481.841 2249439.248 3454500.801 2888893.654 2847104.555 3337797.148 3034030.216 2893256.576 3199060.74 2876895.619 3742197.337 2695720.482 3969334.895 3046767.124 3346271.193 2977734.402 3169143.476 2408378.208 3822400.881 2582754.459 1861749.17 2362692.526 2781966.913 2900073.491 1791666.282 2496341.864 2462864.551 2599891.547 3441638.595 2840557.168 3159734.649 2509434.535 2795103.755 2728446.001 2319424.18 1973482.337 11941280.44 11331484.89 13641278.52 16841200.29 11087753.92 11716799.56 3737752.231 3476446.762 2540343.716 2865622.86 2220721.727 2711152.103 2621304.636 3046335.857 2167301.955 1574810.906 4049644.869 3460844.094 2442994.279 2831649.658 3715253.407 3934160.33 2987906.291 3491235.559 3062074.76 2274014.926 3638285.829 3400330.737 2199036.129 2323320.901 3423836.351 2936830.864 3303876.331 3351803.848 2561662.477 2821679.023 2928432.574 3305051.886 2711806.549 2795386.862 2282108.86 3100086.073 3271886.112 3086155.591 2580149.279 2830160.085 2105903.55 2453147.849 12221723.07 11461471.38 15856028.96 15188972.33 10892807.32 12184757.44 3518005.883 3365700.726 2632575.853 3237799.347 4635589.447 3593032.523 2560998.81 2929701.293 2538260.879 2164787.634 2821475.236 2788053.543 2036146.957 2925159.047 1917154.609 2218440.855 1948608.075 3163345.56 2945104.149 3476783.068 3042331.584 2595790.215 3121750.321 2351480.911 3670770.154 2587900.321 2544072.971 2758787.803 3059849 2693376.896 3088738.503 2856167.12 1922657.041 2707126.041 3172109.643 2510494.542 2777110.403 2371237.028 2581028.176 11617364.03 10595927.05 16538409.13 3635867.438 224.818_30.4 - - - - - 224.818 30.4 4 224.8641_25 4054190.717 1690759.11 1420027.35 1520858.941 1971058.628 2311236.515 3536919.384 2846390.049 2315119.83 2422868.076 2160810.048 2818444.836 3809417.724 3974056.775 3206457.065 3324418.354 1343995.356 3249873.603 2315988.191 2933182.901 2032086.174 3479912.107 3500793.224 4352073.606 2771004.822 2478798.478 2751227.724 3029192.119 2304112.209 2302727.373 2180588.874 2351606.758 2351725.451 3005336.762 4462427.919 3946066.157 3809783.18 2360462.602 4379615.361 2384319.193 3264387.485 2808418.593 4391367.961 2903533.047 2949033.254 4099078.457 1356190.649 1800783.995 1311571.51 0 0 0 2516608.01 2372144.075 2849895.513 3014792.102 3963353.181 2556803.914 3619689.897 2712850.228 1707866.379 4047600.636 2813823.585 3004184.194 5115206.885 2215587.544 3359605.727 4203770.112 3366967.765 1886708.319 3237225.599 3519569.801 1994036.768 2034824.346 2881520.829 2196919.798 2357061.693 2266265.354 2798550.427 2468549.256 4223112.232 3435505.137 2159601.697 2875815.622 2986191.177 3140308.781 3731995.938 3096836.127 2792149.904 3464654.435 2004767.838 2691822.172 2955098.972 3649157.571 1211270.261 1645400.505 1900678.161 0 1910067.509 0 3152828.227 2060549.425 3152777.005 2437511.405 1043466.555 2740835.206 2261898.91 4482921.796 5511740.476 3519586.952 2855343.416 4041682.194 2585084.361 3094786.572 2340889.049 2751176.433 4321013.059 3019250.256 3075005.887 3296154.646 2733925.495 2098046.598 2788645.516 2447991.017 2863092.107 2009332.798 3924993.709 4213347.64 3179197.655 1567927.548 3193806.074 3366165.506 3363423.019 2863594.008 3209271.235 3498296.02 2594637.418 2980266.795 3582689.753 4257190.246 2994499.718 3138401.154 884550.2218 1046148.73 65777.75331 2471524.944 904033.7007 1377595.746 3773501.53 2929016.806 3101617.302 0 3004493.697 1579590.147 4324351.47 2374029.399 3158383.788 4128193.699 4431625.661 2941538.679 2880868.751 3543765.623 2958554.877 2438558.809 3627667.864 3744149.214 3689672.988 2452141.77 3026996.78 3592603.257 4239970.404 3318264.157 2482519.402 1603665.252 3974233.788 2547172.506 3203847.662 3512341.126 3974956.337 3282744.428 3011456.71 3158685.91 1910244.276 2896974.274 2251087.996 3304051.524 3257815.755 865058.3247 1031587.948 1376890.437 2470256.121 224.8641_25 - - - - - 224.8641 25 4 224.9149_134 805413.3047 1389215.468 1261135.745 1285788.543 856574.1188 627494.2163 630229.1423 457651.0647 523673.4524 471810.383 469827.2667 390779.1745 443046.2295 479618.0186 497405.1843 457327.5458 474112.5347 521328.5896 436021.552 440962.3528 376509.4209 285967.5603 424015.9584 347375.4978 345545.9999 262295.4662 302117.3101 349370.6488 356932.1646 299747.6702 290374.5903 298153.6732 201622.1123 359722.3082 384617.6859 333805.4039 282384.5477 313162.9659 345543.4042 88528.55705 254995.6443 280309.8739 0 349031.0837 234053.9927 243849.7 845086.9576 755353.3043 1005479.866 1369156.234 1233235.113 1280593.796 1097815.076 774421.3063 522198.8431 651598.4662 704490.2109 590881.628 506656.7608 563838.1864 492085.8605 576173.0438 338879.2477 543856.7667 342490.721 254644.1687 432307.1038 438594.7859 342272.7508 434620.6159 389043.0201 254838.5459 349385.832 467267.1935 237742.3258 292591.7524 258542.278 162658.6482 366524.4841 312259.7739 401262.0259 465300.5322 504768.2729 261036.4341 274738.9751 176757.3385 397802.3218 320085.2196 308663.0902 412928.5354 425520.8019 209326.0947 301658.8181 472968.3985 634946.1094 824919.2527 767208.5716 1150969.595 1156517.448 1059675.236 1073060.345 762526.1078 554027.6711 669233.4559 647274.9297 545441.4256 409338.4302 673647.4631 689038.7597 527177.521 398232.8552 531166.2125 190603.7994 417105.6223 570002.6667 697954.6003 226136.9026 123942.9656 293747.2956 527000.1417 260196.6964 477889.2544 444508.8802 443812.1914 347138.7238 350264.4488 154506.7335 255195.5365 203184.1639 0 255048.0082 461474.141 427620.5907 138972.3492 0 239798.8124 0 327840.641 244650.9638 210321.7704 259325.342 241786.7438 529069.2384 723760.704 678314.094 1046914.261 1097102.39 1201361.227 848081.2781 857431.4562 738237.4351 584992.8956 582683.185 408599.631 459506.3808 554808.2577 334035.0482 303765.8963 282492.4194 333821.739 0 387308.4416 0 0 220421.4781 0 169213.1097 221641.1106 69602.03347 293255.0432 0 259108.8772 0 372379.0777 0 184335.2868 192718.6152 259571.1736 0 0 456305.2252 0 196922.0455 298517.1752 449521.842 303116.6065 606445.2687 411904.2782 616037.349 620734.1991 435718.9934 224.9149_134 - - - - - 224.9149 134 4 224.9327_119.4 163806.4023 0 0 0 243002.8338 157326.2289 284170.4354 381932.7983 266988.5801 368771.9673 286050.3571 304769.4105 175402.9055 346630.123 374857.6101 448499.0379 292803.8204 441215.3954 285581.1813 400881.918 178412.926 368379.8891 338935.8559 327306.092 361624.1267 376648.4788 381503.934 260749.9685 334192.7515 368973.3711 253915.7291 338520.02 329995.7671 282888.1342 340126.6518 298525.8941 352036.1431 341578.1689 244289.4267 516430.9606 181587.2576 187504.2975 313902.4729 299938.4794 239611.4644 209038.5585 218368.5797 0 86644.54726 188216.5367 106112.1632 61368.70138 483525.369 206946.2823 305231.8168 426156.434 217260.347 370654.3245 406902.8841 427225.8407 382358.5854 574673.1752 362237.6677 336922.9536 96887.18843 188508.0452 93051.86724 100385.2903 326169.6741 386348.2825 309061.4445 121713.886 205409.6812 202545.35 239173.5864 262924.6958 223411.6315 353991.1659 293834.6809 381023.6978 409454.8848 338683.7169 279331.4831 284635.5711 329194.7253 238933.8077 216271.951 336335.0565 201023.7148 366182.9552 303293.7409 441633.062 253909.7308 188490.1513 0 0 0 0 0 92059.43205 140451.2345 264733.0867 441155.4949 398637.3957 350365.7689 366758.5653 283823.6254 279005.901 257069.3589 348031.8015 354203.7467 347630.1971 344145.295 239364.3745 230875.2751 213970.0605 384507.4931 380813.5732 201936.4488 187777.3142 332829.2979 284747.583 465076.75 185510.7903 426261.3593 259678.068 178669.7592 254902.3764 296062.0515 513020.1388 266154.56 345500.2799 196401.8739 319276.3911 244772.4689 400128.0321 291088.4236 318178.5705 118408.8462 233891.5114 161810.3986 134770.309 167026.6705 123995.58 0 0 0 0 326039.43 133887.371 0 324091.5941 203031.7034 205589.3867 186018.4643 278701.5702 189426.9266 306394.3235 204918.3875 511022.8581 332484.097 420931.0189 0 0 288499.5625 393323.1431 153863.633 177999.5557 370080.1039 237335.2026 285164.6161 306004.3553 0 330986.7127 391186.338 375481.3469 288465.8121 292316.3719 313812.4071 0 251489.5104 0 252162.6817 576388.1415 228244.9674 224722.5556 182475.3344 0 0 0 0 224.9327_119.4 C14842;C14844;C18945 Bromobenzene-23-dihydrodiol;3-Bromo-35-cyclohexadiene-12-diol;Bromobenzene-34-dihydrodiol;4-Bromo-35-cyclohexadiene-12-diol;Thicyofen M+Cl;M+Cl;M-H2O-H Multiple NA;NA;NA 224.9327 119.4 4;4;4 224.9414_97.7 2376376.753 1019271.492 475307.1001 684470.8634 861302.2627 1141920.355 1399268.993 1144034.12 1454758.915 1290282.353 1249030.741 896626.2384 1234487.783 611887.8214 515676.533 1178331.173 1163195.884 1524547.789 1201280.459 839485.2986 993421.1943 1311699.737 1032427.653 985384.1253 918796.2184 1278514.071 1040482.77 1282436.591 1277341.322 619849.4503 871843.6514 1335417.862 989411.6837 792604.923 1431822.263 1386908.381 1021398.251 900561.7528 0 0 0 0 0 0 0 950050.0428 1587006.709 1701028.699 0 1700601.361 129747.6918 1420896.063 3440319.279 0 731997.2499 0 0 0 0 0 0 0 635282.5948 1849445.318 2576066.712 0 2006237.473 1759815.394 969446.3434 1163045.664 865150.1476 452140.0761 1198519.001 0 890326.8697 838416.1259 823520.9061 759630.2513 258000.6872 409998.3463 849824.2336 691674.4475 810029.2206 650523.8811 724909.6853 1277714.413 0 873583.4428 782566.4189 557936.3346 733516.3915 374629.8499 644466.5824 881592.8442 733565.8836 159080.2354 954622.3393 914084.7212 781595.8926 522927.5268 795335.4776 0 1056326.897 919222.6784 1306420.282 911074.0405 873762.3239 897016.9184 459271.1507 775894.6588 602135.2627 2052465.127 373712.1182 748378.1098 493173.7848 524247.6373 0 576846.2844 529519.1968 697135.1017 1208146.813 0 529700.5408 941305.5685 1802537.913 386868.8117 1091464.151 815096.4241 963946.184 1436808.48 430951.5068 2335287.035 1702599.595 2624433.039 899156.4077 728683.0393 1450562.499 1762978.641 1086682.035 1829381.639 520187.7518 852229.9424 695685.8299 752758.6781 1429751.237 371633.7181 38437.53245 727693.2836 1061779.702 1630426.037 1278012.209 2064051.571 1466404.815 1600851.116 1876493.967 1747110.947 1698128.77 1541078.069 0 1844474.602 1285295.421 692253.1313 159265.4847 1271524.205 1718976.513 640563.9404 1001278.203 2230027.653 0 1560643.629 0 900980.1936 1029410.246 0 1476351.55 0 0 1870809.217 1521778.884 1692242.445 0 1776100.062 1185190.723 0 1684947.926 0 1826977.736 0 436476.1368 767170.9064 0 224.9414_97.7 - - - - - 224.9414 97.7 4 224.9617_58.7 0 0 0 0 545173.9398 650861.1804 465708.2555 0 481958.0573 139610.859 406555.3145 635631.6084 504156.5567 562946.155 334730.0994 438680.2447 171972.6796 0 372409.5645 247527.558 299295.0495 1093384.746 188671.6364 937503.3406 521234.4172 546009.7035 161533.943 154794.6543 703898.3316 395263.4403 573025.1747 570138.6779 897316.2823 0 395581.3085 863438.2426 709302.6949 1065167.6 583862.6062 897348.9151 1022565.711 1223382.557 169609.9702 122457.3083 620696.0343 659811.9493 0 0 0 0 0 0 0 0 222368.6389 442681.0433 301537.5785 236385.8661 280931.0728 1072666.876 0 462462.753 251650.3343 1128607.568 545827.4359 425682.3027 0 462905.2915 698189.371 726106.6126 185977.1441 1372572.1 209332.8903 194805.4281 389515.4261 564135.1336 456851.365 577280.2012 603131.6252 478801.7524 840964.248 749076.5131 785638.8038 651520.4581 375078.1462 961117.9927 547976.4985 0 494904.4124 725570.0646 399655.2986 939656.5505 415024.5407 380547.2042 0 0 0 0 0 0 0 0 436938.7085 341465.4206 545018.0802 364716.7249 504510.8043 600097.9006 736725.067 766382.1607 995389.7972 334198.072 688375.9364 557219.8376 348701.1853 382660.3447 675182.4197 394193.9106 225819.1201 571190.0236 423338.2 443689.388 325820.7579 482493.8018 300145.4937 0 558831.5464 0 371957.5537 623605.6071 647243.9134 408106.7926 0 381261.8602 688387.1307 626739.737 546045.288 305475.5668 317420.2557 0 700163.2392 715624.6622 0 0 0 0 0 0 0 0 0 0 0 154524.3592 358422.4069 463878.2868 184033.2237 322610.4172 0 448279.2115 0 1089266.854 749138.9381 821502.963 421823.4822 0 381474.8825 218762.0163 0 1030319.586 635116.206 91324.51727 0 542908.2941 1211760.101 779758.667 697824.2102 237204.2356 249203.0037 692997.3942 474780.7209 776890.8416 694748.5829 601505.0453 1010254.362 634052.117 634527.4339 0 0 0 0 224.9617_58.7 - - - - - 224.9617 58.7 4 224.9785_25 8341716.869 4912457.928 5100757.831 4929170.729 2530925.303 1890564.029 0 0 3137992.893 0 1694034.357 1722479.6 2214194.181 0 984504.249 1918433.588 1429205.709 0 2535221.298 0 0 1994191.415 0 1312547.565 1685613.388 0 0 2068300.671 0 0 2036275.246 0 1974015.879 953892.3612 3123749.259 1811727.675 0 0 0 873619.2311 0 2025894.139 0 0 0 2642548.678 5009784.929 4676274.489 6246534.197 6882695.868 5515537.418 4829684.068 822200.6014 0 0 0 168209.0191 0 2645170.896 0 0 0 2356098.005 0 0 0 703419.6267 0 1942531.025 0 1435608.903 0 0 82769.44362 0 2989924.297 1349687.569 0 0 0 2269903.651 0 0 0 0 2597109.472 0 1667452.935 0 0 0 0 0 0 4145005.926 4112679.395 5425048.254 6873901.705 4586804.058 4551345.465 0 0 0 2295233.277 0 1859702.762 2122776.566 0 0 4941997.623 1855986.959 0 0 0 1313847.915 0 0 0 1614664.295 0 733458.5966 2942050.879 0 0 2506567.669 3459418.123 0 2582411.719 2627891.498 1938679.849 3375084.425 2037798.139 3151223.438 1457187.395 2709516.353 0 0 0 0 0 0 0 4868171.935 3960223.825 6034029.348 4458151.427 3885809.692 3911312.126 0 0 0 0 1194351.015 0 1803472.738 0 1773466.258 0 777661.6833 0 0 1883923.992 0 0 0 1926579.242 0 1401360.515 0 0 0 1483058.801 0 0 1162649.4 1568168.161 0 1396283.708 1909011.792 0 1383124.895 0 1114653.016 2887461.317 2435263.429 2344090.179 630981.0837 3437523.536 3713731.92 4421275.094 10102525.82 224.9785_25 - - - - - 224.9785 25 4 224.995_43.8 0 0 0 0 0 0 225598.0785 0 0 0 0 1485392.791 1082813.572 0 0 0 0 0 0 0 0 0 841597.9624 0 813172.5032 0 343770.5424 982400.1138 0 907142.5384 1025809.014 558521.3751 0 0 0 1840066.777 0 0 0 839174.2922 0 0 0 0 597057.3773 0 0 0 0 0 0 0 0 0 0 0 0 0 1009240.512 0 0 919637.5924 0 0 0 0 0 0 633436.9213 0 0 0 0 0 1117895.235 0 0 837733.062 424240.9283 326047.8606 715513.9006 749377.5669 599707.0932 494201.0016 0 1964579.151 0 1630819.136 0 721555.183 0 0 866723.9779 0 0 0 0 0 0 0 0 0 0 0 895881.9838 0 1118299.424 0 0 1701217.904 0 0 914043.1635 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1312093.286 0 432394.4947 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 600858.4471 0 0 0 0 0 1389447.046 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 889330.1099 0 0 0 0 0 1203855.069 0 0 0 0 0 0 0 0 0 224.995_43.8 C04110;C11164;C18078 35-Dihydroxy-14-naphthoquinone;CCCP;Carbonyl cyanide m-chlorophenyl hydrazone;Ayapin M+Cl;M+Na-2H;M+Cl Multiple NA;NA;NA 224.995 43.8 4;4;4 224.9981_25.6 14837452.67 32683703.66 10226417.35 9533192.578 13002461.39 12438086.42 6439232.487 17780050.38 8568263.678 10312660.2 18504035.18 16297573.23 7845146.624 11675933.13 17659486.88 23101147.95 31855651.18 19921537.78 18725863.99 15828003.61 22180646.84 10761460.39 12137767.93 10893641.11 10950219.25 11044322.32 6846308.464 18967703.67 11985740.9 6702440.795 6964921.134 7523159.759 14911736.95 14535103.21 9629474.358 8093877.842 15516713.6 11822464.31 6599827.22 7052089.544 8281712.358 10336285.22 20506220.93 13111426.34 11041505.88 11675553.85 10030991.16 10527168.34 30739689.93 38354752.2 12101800.73 12237080.89 10970893.5 11744668.01 13742580.99 25947818.54 18016966.48 10714473.61 8468264.772 16102648.56 15208543.94 9262654.072 14865270.24 11639657 13683499.79 11555445.73 11325827.62 17037747.45 11125758.77 10422338.21 9022930.008 9729301.646 10417993.91 9031290.192 9653439.558 15873002.51 13228764.44 11333654.97 10783477.93 7515117.466 9246424.633 9443683.33 15779221.09 8980681.327 16111754.03 8251562.743 9688149.938 6755409.344 9308168.278 12821336.04 13895127.05 24332799.78 12918846.4 13039531.59 11726037.25 11141584.46 36276248.97 26302207.25 10728779.9 10643150.3 8749022.851 9091129.604 15246845.49 10676945.95 13364716.23 8209548.155 8407648.168 7871521.906 10595881.65 10966350.69 23130128.18 23025811.15 9616587.345 22356032.62 9283255.672 14235496.22 17368875.3 13367655.79 10296570.64 13257162.36 8570317.349 8467293.707 12254414.99 14428389.43 36670790.97 22711296.5 7340073.755 12584756.49 14367411.47 30594776.16 10917607.23 15452547.62 12991499.11 6545665.923 11541010.47 10839095.27 12380261.77 9011454.137 11953316.95 8363300.172 11736633.16 10694380.55 10979521.24 10232098.2 25873408.01 27086652.77 9564804.896 9902165.352 8227656.048 7836004.282 15640884.25 6115605.274 8029785.18 7131777.615 10934696.23 9314249.217 6918574.628 15871368.88 32226830.9 11684484.28 9815349.207 15495803.51 11436418.43 15006606.99 13190433.89 13304198.09 21660453.61 8523996.783 8288042.024 12564448.57 30925255.73 12677635.04 12544113.74 24716893.13 20018383.55 7133137.372 20387323.67 13625793.46 7963711.763 19510322.96 10492663.92 12927354.54 12612122.31 12150357.98 8955981.538 11811014.56 11268796.55 9893002.791 9170280.823 26369559.4 14758846.72 224.9981_25.6 C04110;C18078 35-Dihydroxy-14-naphthoquinone;Ayapin M+Cl;M+Cl Multiple NA;NA 224.9981 25.6 4;4 225.0065_167.7 0 0 0 0 192389.4262 0 0 0 0 0 0 133570.69 0 160831.8113 0 0 155013.6015 0 0 0 0 396388.5139 0 158243.4585 81443.76234 0 0 0 0 80589.00571 92960.89045 0 444486.3558 0 188309.8038 0 195065.2512 0 0 141194.2457 0 194385.938 0 0 0 0 178787.6901 172676.3674 182339.2351 321786.662 0 0 0 0 0 139300.0114 0 63482.62341 235385.7141 180317.3509 0 166447.6762 0 182339.7975 0 0 313828.6016 0 0 56486.88527 170176.4268 168087.3953 130082.2526 183061.4039 0 109579.3571 0 0 261038.5584 46378.98289 354284.7519 0 0 112174.0002 0 0 0 168055.8171 180489.6775 0 176853.3156 150316.8238 0 77753.97252 166290.3266 246433.9242 244241.1359 0 0 0 0 0 0 196668.8714 111945.045 408253.0032 85958.99694 235928.5182 308741.5374 113499.6106 235118.2397 0 174346.0177 0 100575.0141 219360.6576 176383.5616 70299.73785 0 0 131358.5136 0 209061.1067 307526.6732 2636.272647 0 247226.8 170501.2359 195411.932 145451.0275 166743.7046 206781.963 193344.2712 106487.2353 266375.8596 162240.3362 0 180606.1339 0 319070.098 189472.4727 125453.8217 166785.7798 103372.7893 257664.9774 207887.5603 0 0 0 0 0 105823.5918 0 183507.0258 0 163048.8747 0 156145.4611 99542.90518 0 0 0 0 0 0 201464.8975 0 91353.11603 103099.4931 0 0 0 0 199212.0222 0 79333.09518 93563.50787 209483.0346 297508.7033 0 0 0 130337.6682 94644.96301 0 0 224543.2814 128989.5978 117221.5104 172685.9144 0 225.0065_167.7 - - - - - 225.0065 167.7 4 225.0065_222.9 0 0 0 0 266033.3967 0 0 0 0 0 0 197220.352 0 88556.25448 0 0 190170.9411 0 0 0 0 599626.763 0 181559.5323 104276.7643 0 0 0 0 176539.5877 109346.6602 0 327485.0709 0 185641.0843 0 112099.6344 0 0 68481.81683 0 162977.1398 0 0 0 0 59868.73252 203160.4679 375363.6157 0 0 0 0 0 0 0 696324.3638 80029.91174 210631.8855 403777.2392 0 0 0 211797.0959 0 0 430781.4111 0 0 0 327659.9968 22322.18403 141860.9293 128145.8292 0 0 0 0 445998.4151 212050.0502 137002.8951 0 0 343126.0962 0 0 0 55945.61565 59762.89062 140975.6858 82911.39094 273731.5334 0 197639.1812 230865.7196 437646.1002 474882.6682 0 0 0 0 0 0 155131.4988 249650.8917 307044.7492 136423.6615 276466.2757 110460.4417 152624.0438 0 0 0 0 18089.16726 133592.0137 373211.1576 0 0 0 225679.9599 201358.9542 52911.57099 198368.479 184983.6712 0 57917.76317 201762.9694 92595.50603 0 225004.0585 191703.182 588274.4603 398490.848 90194.29913 108467.0641 0 224946.3032 0 73169.81309 0 374776.2737 0 333326.9858 526575.9204 0 0 0 0 0 0 273728.2663 0 0 0 0 0 0 341452.2447 0 0 0 0 0 0 173857.0566 0 247052.0842 354760.3 0 0 0 0 495807.5915 0 186943.8236 432771.3779 0 250400.7202 0 0 0 83614.87172 126418.6798 0 0 0 34040.51135 0 192933.2627 0 225.0065_222.9 - - - - - 225.0065 222.9 4 225.0159_26.7 0 0 0 0 0 0 6008384.49 0 0 0 0 2134271.672 0 0 0 0 0 0 3976144.596 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1375418.702 1106126.245 2218472.733 2051555.659 1099904.221 0 3599779.731 0 0 0 0 0 0 0 0 0 0 3747399.874 0 0 0 0 0 1952839.89 0 0 3535569.883 1406482.068 2474716.526 1995245.382 4173104.965 3326007.367 1451358.517 1670285.854 1547837.001 0 0 3931791.776 1239120.277 0 5043650.033 2315796.167 1833315.745 1295717.455 2094322.749 2151269.365 2396893.849 1042255.111 0 1503270.924 3167182.738 5037627.614 1878797.055 3898920.672 2742182.531 0 0 0 0 0 0 0 0 0 0 1375503.04 3241154.823 6196276.834 4507929.893 4677748.794 5368566.16 1891776.376 2518194.816 1493245.417 1399407.841 1663412.516 1988407.47 4052361.57 3856272.661 3218583.022 1256902.719 3597709.664 1186324.422 0 0 1052179.373 1084161.129 0 0 8112749.444 0 7285747.061 0 2724994.47 1852695.858 946102.9748 2478629 1527036.551 2416730.894 1099037.21 876776.0786 2663026.988 0 0 0 0 0 0 0 0 0 0 0 0 2218069.996 0 1463232.197 0 1398302.605 0 0 0 0 0 2580792.4 0 0 0 0 0 0 0 1408385.434 0 0 0 0 2152414.715 1333655.143 1535516.039 4153173.501 4148371.334 1377553.15 1418392.764 2724862.052 814706.1733 7123782.304 1791530.956 0 0 0 0 0 0 225.0159_26.7 C03657;C06986;C10335;C14093;C14414;C17018 14-Dihydroxy-2-naphthoate;14-Dihydroxy-2-naphthoic acid;Spirodilactone;Droserone;12-Dihydroxy-8-carboxynaphthalene;78-Dihydroxy-1-naphthalenecarboxylic acid;2-Nitrofuran;AI3-23606;14-Dihydroxy-6-naphthoate M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;2M-H;M+Na-2H Multiple NA;NA;NA;NA;NA;NA 225.0159 26.7 4;4;4;4;4;4 225.0221_32.6 788512.7992 0 1140989.971 1358636.054 0 0 0 0 2540574.986 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 1492434.847 1641746.719 949773.1965 1626945.335 1293262.896 1601068.847 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 1152953.859 1041393.048 464051.6927 634007.9313 1432526.228 1257540.263 0 0 0 0 0 0 0 0 0 0 0 2024059.565 0 0 0 0 0 0 0 1799294.568 0 0 0 0 0 0 0 1908771.362 0 0 0 0 0 0 0 0 1655140.198 0 3351297.058 0 0 0 932481.5076 393145.2562 298682.198 1052557.657 1125532.447 1138488.937 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 949423.3421 1281401.454 801522.9885 1138764.392 225.0221_32.6 - - - - - 225.0221 32.6 4 225.0239_147 0 0 128829.3826 0 137437.1674 147377.8086 152144.9474 154085.6986 144100.6243 480996.3598 230983.9087 667241.0733 102943.2991 137852.8854 413464.3242 189224.7416 511440.3474 169205.0698 175058.9632 366423.5293 245561.003 455480.4607 639750.8573 719189.0469 516329.0926 596858.9892 173676.9965 484377.4049 294093.8158 1002851.549 697479.5405 805422.8923 533158.9331 1228134.692 957413.6489 630340.1122 834357.2539 650762.0207 529218.8284 899402.6847 808542.8411 1549324.621 991718.5045 1249205.627 0 60672.11915 434360.553 463696.8762 1136928.462 0 0 0 93833.65244 106193.7779 138789.9264 223634.3986 165507.3529 131710.7977 243905.1154 506166.733 147108.9138 559422.3675 457438.3468 177361.1466 213660.4161 229414.5901 811736.568 783237.2661 325194.5597 1098404.011 581459.4962 758498.7761 122734.4117 127304.8786 616621.2044 1323517.451 669171.8601 409013.6804 927057.6927 842557.7798 1313666.78 951949.6286 525115.912 1118655.696 399870.764 774756.5063 311506.1559 813346.3621 816515.991 1118253.644 714552.5884 737980.6426 589138.531 716286.0907 79543.95487 108490.9064 141745.8413 85984.22271 0 120441.4504 0 63788.13702 471422.5524 713833.363 747321.894 1212332.263 770176.9238 1119534.224 663119.0975 895413.301 554186.3518 97940.49838 601142.0531 220523.6483 134310.5138 926714.8914 465925.5346 364097.0301 289312.8066 266018.7134 59342.00934 95026.90439 1078717.034 919367.0363 418052.2675 494950.138 876284.0277 680438.7175 1239744.407 250377.5162 940374.0211 749487.5445 772876.2213 1261779.945 884661.832 346906.8954 675621.5848 550392.1879 910666.0423 778622.0883 187274.5429 270715.4353 37862.10655 65977.1717 338961.5232 350769.2363 0 0 277232.657 241193.2345 0 321248.8063 349585.1541 158445.6155 275709.6925 296015.4201 278874.2215 336866.8661 515203.8758 0 0 445759.871 587757.9931 677079.8932 630917.257 642686.9188 252623.142 299090.3014 367222.5545 734333.3803 389138.8014 902924.778 368713.6016 782013.3999 765933.3231 1596350.098 417906.993 205087.8844 2034860.609 626059.1887 508686.2787 515101.8449 793982.9377 1229827.738 529780.6968 241107.4239 277683.6861 320782.6034 330271.3068 598139.3365 734548.2558 225.0239_147 - - - - - 225.0239 147 4 225.0239_232.6 0 0 548374.6335 0 555493.5247 366146.0049 1593286.521 76146.24952 0 46422.79831 78386.5586 2063056.648 58046.35131 89436.69114 1250017.735 87413.08587 1507817.854 104020.2047 115771.956 89971.4552 50255.58503 107380.3056 78117.10384 746413.4167 297586.3497 462594.8499 77991.28919 68591.87798 50796.87819 101216.217 117271.1608 66377.37438 71672.57501 118243.6852 89262.37463 338736.4447 339630.6199 110065.3187 93820.0983 115104.5373 74575.01735 66083.04687 140129.6302 84389.80344 0 62545.52039 190409.267 216471.5535 172878.7474 0 0 0 0 134479.1685 334940.9275 421386.4112 154441.117 372893.6071 146443.778 559004.0789 96764.19873 224104.6419 348529.4145 440984.3444 419694.7687 114635.0104 2233103.544 239902.0563 79155.22263 156661.3978 173906.3585 185534.9812 295743.6419 342355.3453 168514.2482 313028.3392 203328.4485 373775.6169 274172.7171 85523.36238 397342.2399 133856.8654 683400.823 255789.2327 187948.2681 218513.494 335698.051 568369.1364 183816.3746 256234.1404 309404.5062 203732.2004 0 169853.9382 94694.34931 807493.1566 194940.8396 0 0 117687.6043 365193.2697 757267.7837 294614.8889 894822.9332 0 1501762.424 178286.916 206624.9039 85019.66211 128219.587 34104.01045 142633.5545 1154791.236 101459.2037 0 90125.26157 166706.1207 309309.5421 75499.2134 176875.9686 628704.9174 1016449.79 125471.9362 60145.76298 100005.0257 0 466970.3782 135071.3278 436217.114 0 95420.07332 135300.0115 336838.0523 231344.6764 215313.633 174130.5107 126360.6701 141856.0298 187674.2269 135397.1238 87269.22093 68709.1859 1310375.436 705833.3645 1501828.837 0 0 0 0 323159.7514 0 1067692.382 2229417.051 0 0 0 0 135811.5471 1101438.867 0 0 122516.5113 85592.66081 327181.8173 152106.3041 578715.2158 130823.6523 654877.5321 269968.8113 259246.5076 160689.4443 0 0 1145242.962 1390922.847 318195.8125 707801.7516 0 87679.8635 1104491.73 0 713539.0285 0 0 0 0 0 269055.7866 349630.3806 275388.5877 1452036.283 225.0239_232.6 - - - - - 225.0239 232.6 4 225.0531_23 8182011.408 4742192.26 5677130.633 6490835.105 13462447.38 13305836.49 7422995.737 6255143.807 5751002.402 8052785.147 8023022.353 5341325.4 6630851.853 9699072.619 6391234.097 7686367.135 6835445.715 6582609.836 6267013.696 7638143.874 8698441.578 8433586.58 10597413.8 9418777.903 14083524.37 12863786.12 6656154.604 7504844.915 8534369.466 7632554.685 7728034.068 8728612.92 7394548.557 6941823.498 7000501.276 7646300.957 9154419.794 10011619.74 8726013.221 9731603.641 8024412.447 10539727.62 9353053.975 8544367.595 13193757.52 14377928.78 6318089.721 5751635.746 5053507.488 7577335.974 14902837.82 15311165.58 9590523.207 10095061.15 5854315.695 7334763.947 6885728.542 6205066.31 3430247.165 6402957.026 7756751.581 7896081.668 9246421.85 8175691.691 7749341.162 7565947.726 6178611.514 8001459.085 6061648.511 7086292.288 7760560.905 6912352.485 9805887.608 9169232.342 8058918.979 6811062.459 6149189.283 7195960.2 7609272.019 6448941.536 6878152.822 8035922.079 8961776.19 8373478.933 7957333.267 6296292.429 6907039.742 6539460.955 8688620.97 9124515.472 8086004.551 9417119.355 12062306.48 12451611.64 13268653.18 13890612.55 7142196.225 5647772.673 10925692.51 10291139.47 10103983.61 10648054.76 5367555.086 4255394.44 6039978.017 5605929.64 7463597.094 7664680.56 9502412.554 2998799.663 5226150.433 6690276.276 7371669.194 6405525.363 8080752.913 8461356.145 7290206.41 8685963.541 7862260.336 7351835.945 10645978.85 10421119.09 7621981.809 6128122.93 6200701.299 7552924.561 7778801.669 5690998.325 8075997.339 7241907.855 10791400.62 7447850.295 8022757.804 9146814.912 11762126.9 9267765.92 10571919.21 11355135.46 9920415.027 11350769.32 13405303.05 11891602.21 10257554.11 10625987.92 6564286.039 4393723.828 5997975.526 5446376.108 8508357.947 8455612.536 7692849.651 7036077.697 7734703.234 8118272.396 9397872.933 8582353.702 7235894.986 6690902.665 6374521.713 6424466.519 9862995.76 12007966.79 9187378.841 7239154.801 7902379.161 9276207.762 7540459.214 9796627.97 7703129.606 8983570 7515137.95 11608395.79 6681239.442 7298631.222 12451004.68 11744625.65 11063498.22 9099291.78 10237165.32 8640894.294 12865849.84 9466010.741 8930405.874 9577419.848 8664999.911 11055950.84 10940529.94 5391167.006 6439226.39 4368465.736 7331175.91 225.0531_23 C01100 L-Histidinol phosphate M_[+4] Unique NA 225.0531 23 2 225.0605_25 131432084.7 47896178.73 107556811.2 103794539 147263097.2 144561711.1 105044340.5 110945511.5 93290861.78 181174223.6 174433913.4 179739974.3 102671783.1 157402619.7 88754337.12 103846323.8 70550585.07 76063030.55 116953247.9 165399152 190344445.4 115604724.5 130915537 140845814.1 141239663 136078582.5 85202914.56 209177613.9 127877856.5 119788339.5 124814465.1 138245239.1 81361111.67 98228906.7 86159301.56 187455366.2 216947706.7 138185407.1 127859646.8 103402963.8 137822322 121455053.7 161976827.2 151910216.7 151396595.5 150606213.3 120126018 102742691 45477595.29 39056143.76 111652558.8 100418603.3 97833707.12 96655590.01 126420430.4 131447668.2 123137656.7 86651471.46 65248416.15 257533543.6 124055251.3 136923945.4 151067936.4 146014467.1 154695920.2 108805906.6 133140107.6 180675812.1 159981134.9 171726026.2 105289981.8 108084026.1 100490685.3 90650971.56 151249173.7 156838350.9 79493761.41 148545190.8 130063576.5 107369206.6 134445758.8 137477232.5 181046284.5 154667202.5 101636817.3 143140357 139617348.1 92289203.39 165236757.4 168544476.6 112784661.4 119925413.8 141300519.3 145577497.6 108782885.8 108016367.1 38576162.86 48061723.87 106857825.6 119167095.2 104773308.6 100306216.3 158708716.7 82966959.3 101141640.3 121163999.6 154832454.4 117176824.6 161969187 145713039.2 25538317.27 169964176.5 146238315.5 156640769.2 111652140.2 108069082.1 114050720.8 160339043.3 136715773.3 158499944.3 111227109 106330511 184043825.4 96864251.74 79280486.67 114706653.4 149738164.8 81557308.2 161513297 108584697.2 170561271.6 105785419.2 125066943.5 126366131.6 204690867.9 156128678.7 173750179.1 138044112 217545613 124082747.6 139135149.2 137003135.4 103832668.2 116963832.6 46194228.36 46248139.93 95293364.9 108556570.2 107624962.4 98844097.51 121565859.9 103996114.7 111035418.6 119198809 164467966.5 128264137.6 103019155.1 105468630.6 127518367.9 170581177.1 156039415.8 186221633.4 148574879.7 116952226.5 145817371.6 119801655.1 108323664.9 95715759.43 94602023.69 108258156.1 104055046.8 190057907.5 107221946.4 153693386.9 186768136.3 162828976.7 127135046.7 131478206.7 95209775.22 154260193.6 230796359.7 147273847.5 109046323.1 208430597.6 156484162.5 135625390.9 131094307.3 93366686.83 92464951.54 44326657.41 111967607.8 225.0605_25 C11262 5-Azacytidine;Azacitidine M-H2O-H Unique InChIKey=NMUSYJAQQFHJEW-KVTDHHQDSA-N 225.0605 25 4 225.0684_35.6 15693805.93 5464134.047 8996060.067 8115075.741 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 8053522.22 8104438.632 6224696.248 7331524.558 11223155.6 11553644.05 0 0 0 720519.8603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9933748.484 10363831.98 5978790.166 6209602.903 10091876.64 10521221.2 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 9613598.152 8744500.72 6208019.957 5322735.092 7479245.506 7108333.15 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 7736139.202 7328360.25 5643601.355 17772190.53 225.0684_35.6 C00120;C06360;C09017;C12404;C12459;C16987;C17854;C18683;C19401 Biotin;D-Biotin;Vitamin H;Coenzyme R;Propyl cinnamate;3-Phenylpropenoic acid propyl ester;Precocene I;Precocene 1;Urdamycinone B;3-Dimethylallyl-4-hydroxybenzaldehyde;Ligustilide;Butylphthalide;Landomycin H;Dihydroaceanthrylene;12-Dihydroaceanthrylene M-H2O-H;M+Cl;M+Cl;M-2H;M+Cl;M+Cl;M+Cl;M-2H;M+Na-2H Multiple InChIKey=YBJHBAHKTGYVGT-ZKWXMUAHSA-N;InChIKey=OLLPXZHNCXACMM-HJWRWDBZSA-N;NA;NA;NA;NA;InChIKey=HJXMNVQARNZTEE-UHFFFAOYNA-N;NA;NA 225.0684 35.6 4;4;4;4;4;4;4;4;4 225.0857_27.6 675171.2124 3155107.313 5496129.754 6195421.169 0 0 0 0 308394.7891 0 0 203486.7071 566929.9761 207460.773 180157.4277 0 0 0 212183.7665 0 0 195549.2916 0 0 0 0 0 0 414487.3945 204858.8887 0 0 228789.1368 0 0 231412.5756 206279.0504 0 0 0 0 199046.114 0 0 0 0 4263526.585 5165744.517 3971397.791 3184419.671 5004534.712 5030229.066 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2479251.034 3641895.831 2578282.987 3196230.14 4981539.349 5278779.541 0 0 0 0 0 0 0 0 0 134481.0969 0 0 0 0 0 0 0 0 0 0 0 0 0 0 36187.27928 0 0 0 0 66946.50653 0 0 0 0 0 0 0 0 0 0 0 0 3242093.699 4296070.284 2885555.667 2953687.174 4571947.393 4968716.231 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 3173608.843 3825309.347 2419257.787 0 225.0857_27.6 C03955;C04210 N6-Acetyl-N6-hydroxy-L-lysine;N6-Acetyl-N6-hydroxylysine;N5-(L-1-Carboxyethyl)-L-ornithine M+Na-2H;M+Na-2H Multiple NA;NA 225.0857 27.6 2;2 225.1104_78.1 1654421.887 796880.9174 1298696.756 716985.3439 68817.02277 62718.3663 50315.11603 48682.29305 236747.1092 48388.89797 45264.99799 49049.42468 31735.77399 41191.59086 34210.95943 37422.6751 36423.77163 16917.47294 42612.15282 0 40012.16411 47219.61297 24004.53317 50725.55893 71519.26426 74364.68351 43755.18856 26754.6199 52845.06696 693466.4886 42985.60813 50479.88976 42456.08907 106264.6873 44898.70157 1429923.225 52361.12615 61493.48061 66440.98793 62361.61506 56700.60527 61620.67018 73504.42383 64255.85676 67011.07402 70048.35146 1264770.309 845022.767 547848.5075 528288.7823 1623666.62 1013878.238 352962.4259 181033.5595 0 162900.2129 0 0 362741.9343 253009.2732 0 0 0 0 0 0 476766.0773 0 0 0 0 0 73698.81147 0 0 80409.37709 0 0 102869.3114 0 0 0 0 0 0 0 0 175462.7262 0 0 0 0 0 22890.81747 0 805815.3301 630725.6027 1093898.044 1114846.977 1283913.374 0 0 0 0 63306.07919 0 0 0 157389.9291 0 38698.00566 143713.5779 0 0 0 146839.3899 0 0 0 0 0 0 0 0 266575.531 0 75405.97906 0 0 155282.6124 0 0 0 0 0 0 0 0 0 16378.67341 183877.1019 0 1320198.571 1083743.738 834082.1243 693118.449 0 862844.735 0 0 0 0 0 0 0 204042.239 116322.8576 0 0 0 0 0 0 0 0 0 0 0 30207.57346 77662.16585 0 38294.78167 115627.8414 0 0 0 0 0 0 0 180028.5962 0 0 0 0 0 0 399971.1908 807609.8535 572625.0702 1723400.604 225.1104_78.1 C11189;C18863 Hoechst 33342;Hoe 33342;2-(Octylthio)ethanol;2-Hydroxyethyl octyl sulphide M-2H;M+Cl Multiple NA;NA 225.1104 78.1 4;4 225.1232_198.5 479585.71 0 627772.4252 566428.3172 0 0 0 0 0 0 0 0 453426.0651 0 0 1415610.997 0 0 3378238.834 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 607270.2288 583796.4977 479185.1877 384349.0367 1144233.905 1112564.562 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 794046.7243 1167013.107 349356.5853 354549.1223 517117.2182 481018.6605 0 0 174729.3789 0 0 0 0 0 0 0 0 174216.5155 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4506275.991 0 0 0 0 0 0 0 173456.1194 0 0 0 0 0 0 0 493520.8182 467680.4651 393806.5907 249461.4443 575061.2769 590547.3385 1337316.468 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 542056.9859 727008.0558 360084.9381 1489812.803 225.1232_198.5 C07422;C07536 Pentobarbital;5-Ethyl-5-(1-methylbutyl)-246(1H3H5H)-pyrimidinetrione;Amobarbital M-H;M-H Multiple InChIKey=WEXRUCMBJFQVBZ-UHFFFAOYSA-N;InChIKey=VIROVYVQCGLCII-UHFFFAOYSA-N 225.1232 198.5 3;3 225.1485_188 707530.3848 0 771777.0017 897705.6421 791688.2971 892401.9716 955250.3625 838159.077 936235.8496 790487.8713 665179.3548 722352.5772 916811.8506 908695.7466 999886.4455 945267.8611 835599.4613 943630.7026 728341.3444 878421.8063 698799.9206 869167.6296 794008.9804 893595.0617 953581.5035 821380.6256 752080.5359 891487.898 1059614.044 703360.0712 799731.5686 824831.26 906107.5742 827881.8399 720456.0513 1521545.302 753939.0737 808560.8019 841967.3241 809042.3346 836564.6224 1011590.727 1124841.541 1099608.236 859861.8414 922937.1132 721719.3539 1061311.066 763836.6912 801459.2629 688336.6005 932283.2346 929796.647 859776.7637 780544.9409 1162786.6 966311.2082 854000.6108 863272.8563 849491.9841 845248.2631 1009743.054 1819755.983 683299.2642 788817.044 761790.8935 734131.1176 779434.6506 775824.0043 769033.3897 866940.5042 846595.0958 779566.5527 795720.0094 754659.6467 902558.1865 1064021.984 887355.581 795689.168 889174.122 860651.613 1043842.073 827502.0685 735357.8892 789896.4929 991574.167 748163.6776 772462.2921 835501.5557 786766.3665 774395.9375 797334.5015 756056.046 967159.3466 722221.6573 600922.445 895074.4666 729749.4854 905958.279 662569.4077 948933.1783 987770.317 908813.8775 953008.2455 1007758.952 801494.526 765325.4606 850716.5672 1119825.798 1177180.22 1086573.915 993848.2423 914064.0288 929695.199 851551.5538 1013759.204 802795.5516 748098.6616 776277.3773 774371.0558 759678.0665 740655.3529 825787.9188 739315.4908 704358.1268 1053388.609 786521.9133 864298.2754 892739.9702 835115.9115 794729.1931 839153.8066 860678.151 783670.1984 694832.6224 806350.7634 776762.8346 811621.9975 792081.6477 883623.9144 838886.389 914116.1808 955301.8232 704277.6796 898016.1976 1000420.492 1018168.935 987966.0793 922646.4793 939612.1988 898180.0826 810832.4816 1174335.719 830818.7156 786268.5308 1016314.49 1182471.185 1338817.506 1291950.295 807265.5723 829534.0237 712729.6505 698109.8105 716025.4234 840472.4541 742917.8497 735331.5264 721544.3317 869292.1473 1217295.725 793037.7809 826268.4788 805464.7136 760036.0834 737222.1532 796610.6443 729406.8295 759400.8365 708012.2434 756196.6637 747908.6832 818091.7925 905333.1374 844436.45 695064.564 741762.772 719391.7285 711008.0259 609677.4349 813428.4295 0 225.1485_188 - - - - - 225.1485 188 4 225.1848_211.4 92202747.77 76133204.63 72526202.19 75107702.3 2065458.105 1549008.727 4218961.24 1792177.93 2069107.207 1130541.496 1655769.191 1402719.987 2357180.241 729509.1505 1329911.395 1072338.359 1336465.407 2204988.368 1457843.475 1636145.93 1046824.631 1631412.205 1636503.68 3316993.822 1248824.406 1318627.277 1541944.715 2528290.732 1898537.735 1168986.182 1220179.848 2039857.007 3460467.607 1672582.925 2144126.145 2751109.543 3223329.49 2827572.406 1979212.95 1945162.592 2903502.78 1920422.007 1412162.623 1782090.362 2280623.029 1799527.832 80364333.26 76487003.63 73057597.19 58330237.48 97827768.55 96065264.79 3202905.713 2793946.11 3286566.717 2626816.436 2949617.707 3104868.738 3410070.829 1778535.198 2697858.554 3604730.042 3622392.326 2563767.35 1980426.04 1438833.046 7517453.832 5448348.736 2043421.847 3445105.573 2928401.957 2505603.335 3139432.659 2299820.457 3745826.155 2958007.5 3497300.037 3338171.707 3009220.642 3228859.922 3458220.221 2027087.767 3361408.671 3002652.171 4002593.187 2397838.161 3034467.105 4282480.043 2548351.866 3850223.018 3473256.704 2795094.828 3209058.53 3953081.582 90914717.64 90733999.85 52408232.21 65313376.65 91590476.57 90039806.09 838049.567 2943450.361 2009234.047 3349675.348 3548542.54 3064133.186 3710366.711 3063814.144 3315625.363 2747044.625 2645440.924 3299214.315 2674135.822 2358756.079 3462381.636 2325495.18 3286169.781 3535657.527 3359764.478 3772908.523 3138692.585 2112292.137 2632297.932 3938532.804 3922233.231 2624752.386 3310623.4 6617695.227 2579729.513 3022994.681 3479243.557 4409715.618 2917323.898 3262673.289 4911077.303 5077457.061 3482792.55 3561967.889 3591716.006 3992576.439 3538090.819 3308948.19 85850591.47 86451976.32 71137824.6 54587097.62 70168184 71441073.28 2314287.234 1434941.18 2366256.102 2437439.945 3633985.36 2413671.435 2568153.086 2182863.488 2662971.875 3586413.85 4464782.171 1474712.137 2302445.114 2166716.577 2785600.742 6090520.162 2531744.163 2932052.131 2644742.442 1941391.581 2082910.38 1095281.291 1243142.502 1283443.322 1192011.459 1751504.12 1336872.445 1209220.861 1077124.74 5709108.308 1356925.245 1068264.299 1022703.243 1222745.137 1187868.864 3144726.465 3703885.623 1203054.473 1252093.07 75521064.59 74280845.25 58691789.94 113053576.5 225.1848_211.4 C08322 Myristoleic acid;(9Z)-Tetradecenoic acid;9-Tetradecenoic acid;(Z)-Tetradec-9-enoic acid M-H Unique YWWVWXASSLXJHU-WAYWQWQTSA-N 225.1848 211.4 3 225.2212_174 0 0 527807.4256 0 331485.2 372819.5291 645394.3339 187899.9747 3749457.977 561449.413 704817.8076 475249.1433 433971.9834 478201.8529 628912.621 650076.0241 706286.1793 855218.5232 935033.3589 1265261.454 1476067.819 1711526.452 689766.8687 2845815.533 1487057.688 2215673.416 1989563.229 1934534.054 2310192.571 1777249.348 2026831.852 1999151.68 1148442.724 1929739.056 2066553.084 1854079.027 1753713.683 1476552.985 1599044.852 1766851.258 1806654.895 1398307.983 1447215.938 1686832.467 1626972.757 1838331.242 1275164.593 821924.9585 1047487.147 618203.3831 776020.9282 0 799816.4686 937287.8897 1203572.92 897491.239 1183487.41 1143834.286 1084403.146 1084139.866 1094641.973 3193377.238 6204940.194 1104278.698 1118884.201 1286098.742 1236731.13 1356531.222 1282753.86 1343243.676 1129473.623 1451453.214 1380394.193 1386407.649 1434934.763 1434769.241 1414650.404 1231474.411 1248493.872 1547268.136 1306523.517 1430483.437 1307362.015 1454036.915 1482914.876 1528632.779 1589805.568 791916.5043 2054188.031 1363080.569 1358236.212 1147801.709 1512341.838 1603948.942 904899.7468 864320.587 952417.7311 393676.1214 442025.0412 272013.3559 519383.1313 978811.5713 1160155.765 1208152.005 1070671.296 1267374.541 1491178.309 1556282.02 1445398.46 1492408.376 995878.873 1191222.689 1386877.653 1248355.698 1322066.706 3320113.652 1562384.926 1835678.944 1633122.665 1592799.142 1897438.778 1663719.122 1820382.077 2230644.124 1565124.89 2177300.721 1836811.877 2351509.842 2250243.05 976925.6189 1836591.736 1931612.19 1792396.904 1829293.032 2269622.743 1766856.434 0 2256692.508 1871706.308 2665198.418 1956254.166 1473645.987 921648.8312 405777.5357 241118.2332 249295.8856 267765.1646 273152.1777 602744.0466 936697.7908 1147355.387 761552.2955 5004846.108 1205215.566 1518124.494 1424955.86 1440431.67 1325933.936 1737693.994 1510863.786 1647593.121 1532993.471 1791407.703 1673541.873 1991429.402 1715641.586 1048942.909 1812681.925 1654236.357 1505879.212 1306485.811 1482742.681 1186788.099 1518828.203 1855105.493 1680521.471 1884899.445 1670036.395 1877969.873 1683663.336 1744788.948 0 1736466.516 1559436.127 1690649.653 1819653.87 2178187.401 889369.3532 468638.7804 571955.5684 975050.6731 225.2212_174 C01948 Pentadecanal M-H Unique InChIKey=XGQJZNCFDLXSIJ-UHFFFAOYSA-N 225.2212 174 3 225.2464_198.2 376052.8488 0 285185.2034 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375431.7713 399460.0272 233354.9001 379107.6523 1309849.113 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226076.5251 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 755041.461 323002.9383 566498.6304 733184.5642 809059.8796 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 687042.7634 730053.1406 544498.6115 358456.0829 485010.412 531356.6403 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 523561.9925 485531.4512 404956.3515 878539.3255 225.2464_198.2 - - - - - 225.2464 198.2 4 225.5602_35.4 2833009.73 1330083.42 1249704.489 1480046.453 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 0 0 0 878209.2822 2147647.219 1013264.192 708596.9338 1590988.595 2384604.509 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 1456648.807 1959364.547 1339057.597 819280.053 2295651.364 2080889.345 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 1239433.055 1336873.427 967120.6164 1362283.57 1588196.09 1263484.11 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 1193805.989 845765.2737 936090.8716 3288865.145 225.5602_35.4 - - - - - 225.5602 35.4 4 225.5702_35.8 2430459.999 1088746.178 1943284.292 1505503.516 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 0 1256868.108 1731739.521 995437.415 1276741.223 1675536.557 1511014.291 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 0 0 1784306.132 2249570.103 1337049.728 1061940.36 1790270.786 2030537.05 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 1926520.955 1095482.587 980687.166 914622.039 1055067.469 1253192.512 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 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226237.7221 212928.0819 379495.7909 249522.2212 176317.7046 302467.2152 434390.2047 338787.8717 372004.0707 295747.0156 0 0 0 0 225.9102_185.5 - - - - - 225.9102 185.5 4 225.9851_29.3 4135621.518 3812224.038 4908911.98 3833241.46 640701.1177 1606156.749 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 536927.9856 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1417853.906 0 2947677.879 4160609.979 4515696.731 4546470.184 4438802.193 3537266.213 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 1128905.873 0 0 0 0 0 0 0 0 0 0 0 0 896246.1485 0 3248462.106 2668532.66 4688868.818 4114783.954 4051227.616 4470064.93 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 888424.6273 0 0 1940356.6 1934942.65 4117189.295 4663655.736 2213114.607 3120165.148 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 3364498.073 2591688.238 3962453.379 4755384.543 225.9851_29.3 - - - - - 225.9851 29.3 4 226.0168_31.9 7277464.651 3731026.324 4753311.869 5238342.966 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 0 0 0 0 0 4891881.437 5186148.961 4963270.799 3872638.86 6313825.672 6061797.456 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 5858183.9 5610346.035 3502989.469 4387915.77 5338641.896 5451164.293 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 5396478.615 5192802.149 3886765.993 3874346.533 5218306.233 4714743.937 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 4986435.227 5018391.809 4234650.276 7734135.884 226.0168_31.9 - - - - - 226.0168 31.9 4 226.0639_25.1 10712432.38 3923172.362 9677709.036 8490618.23 10813841.71 9692578.942 10320635.75 7766092.719 6548259.342 13821756.34 12828565.84 13098640.9 8488062.991 11427819.39 8031275.485 12960752.04 7873922.646 8544565.041 9809881.514 12975834.91 14477521.64 10142821.08 11043088.79 11064858.13 11147683.76 12100502.91 8798933.686 15441584.44 8882954.779 10588070.97 12525148.55 13341015.95 7357452.351 7497633.837 8037624.551 15839281.66 16441167.77 11171740.18 12158505.18 9604532.767 11778423.19 9868787.572 11333624.7 11722593.35 11521021.45 11523803.37 10050979.44 9841237.172 4042366.457 3003475.524 9721404.524 9149412.683 9003356.389 8887335.267 10743090.79 10212024.81 9406413.494 8907257.549 6513168.26 17649293.27 9637035.022 12279654.71 11137520.96 10984336.53 14935619.08 8970487.483 11303023.77 13183743.35 14566342.84 13295618.15 9289193.047 9443164.812 8346146.136 6817885.121 12796295.43 13359459.85 6569979.313 10740144.89 10583420.76 10024631.76 11944624.47 10551017.36 13283888.08 12980621.63 9035233.8 11107253.77 12603451.54 6428566.004 13376746.33 14751030.44 9990940.699 9432422.204 12479825.41 12024257.15 9165149.057 9282531.882 3167183.373 3797869.115 9425500.562 9432368.434 8335564.469 8275813.55 12600122.78 7345776.38 8662000.829 9920942.99 12731717.02 9392221.768 12879563.68 9599695.294 2409885.251 13761954.18 10959310.64 13843797.73 10195799.06 10954141.06 8348897.442 13691398.48 10399817.1 11626778.62 9139171.709 7659507.291 14904112.24 7828279.066 8815476.114 11653772.97 13356774.38 8140402.504 11628539.43 11251638.64 14425748.5 11477812.48 12567457.36 10044717.38 15730250.09 12836265.25 12886776.41 11849343.96 15912968.86 9663013.914 11972816.93 10318296.36 9175365.342 8894411.732 3714983.754 3746501.279 9091928.501 8963297.722 8407905.01 8178213.493 9810988.09 8862499.8 9229770.484 10215428.71 13674365.42 11269489.56 8996365.389 8739696.194 9440525.032 13274506.21 12755552.22 15768103.42 11368744.12 10072594.49 11010555.92 9769526.763 9589977.717 8175969.28 7330999.736 8945247.875 11885429.85 14514127.66 9066478.065 10984993.21 15097043.93 10980431.72 12258287.03 11346463.91 8142531.268 12895241.82 17246323.99 13364240.25 7614967.301 15199045.55 13438734.77 11306113.63 10417048.59 7408338.74 8875374.295 3770876.416 11008381.28 226.0639_25.1 C09417;C10260;C10289;C10617;C16635;C17902 Eupachlorin acetate;Gnetin A;epsilon-Viniferin;Sirodesmin H;5-Deoxy-5-fluorocytidine;Ephedroxane M-2H;M-2H;M-2H;M-2H;M-H2O-H;M+Cl Multiple NA;NA;NA;NA;InChIKey=YSNABXSEHNLERR-FIVUIVLSNA-N;NA 226.0639 25.1 4;4;4;4;4;4 226.188_200.9 13775675.02 10598530.47 10782722.03 10973925.51 167029.7083 184308.8717 476268.7236 98863.87064 264815.857 134109.6903 67922.79476 115782.4245 249084.4609 52085.68037 117145.4766 95946.30606 207218.7323 133489.9089 117512.8313 126398.0945 71177.10118 135345.1023 90690.2276 395570.7968 168557.4993 167402.7705 110040.4312 133421.9379 99996.8072 110100.8787 139035.5127 235886.1521 375803.6871 126129.3236 226547.1436 103114.3933 322455.5285 122656.3166 130027.5386 135597.7884 136225.8716 184111.4444 130121.1933 226830.7021 265164.0139 279656.6255 11324410.73 11239478.88 11091039.03 8462752.703 13771820.45 14619192.17 429728.1913 463486.7527 565420.1056 320060.0327 399402.3123 294437.0914 305226.8746 310932.2268 329428.024 411389.6134 581237.4937 317824.8681 287695.9867 270239.3516 1390929.257 809889.5222 297994.7914 241547.4158 304133.9171 285106.9842 411171.7796 385152.949 260931.5961 286064.3166 296584.3647 324853.1347 256676.449 275618.9002 311541.4039 359890.2859 306114.879 363035.0488 289407.2135 366102.1491 325322.8981 447566.6986 291698.8254 283590.4819 324484.1431 386958.5073 407851.992 379316.5176 13748513.37 13293661.93 8069520.585 9933619.325 13280296.98 12957708.27 282706.5281 298791.5709 405116.6019 431818.1139 429635.1076 249072.1972 396272.1551 313831.185 275049.4193 374293.7325 215991.2202 228628.9745 331718.1986 205586.6934 271187.4609 325112.9689 277366.5021 266010.0777 335418.8964 293389.8052 316529.3033 286636.2159 304161.0845 397666.3672 604974.0995 217419.9882 257623.6107 781759.8284 473719.5789 362420.3529 283258.4997 506615.7975 386363.8498 277398.2935 552804.0271 588951.7179 317599.1515 430762.5488 322806.9439 376702.5035 253600.8525 263370.0131 13099329.08 12904125.1 10435055.13 8129781.494 10510083.6 10834244.82 160387.2482 201182.7344 133359.0764 145173.0524 716728.5489 167946.3984 164851.7433 87679.75622 143418.981 305888.3753 655063.3195 173443.6372 177738.4464 150341.3215 260459.3581 735629.3501 165928.3712 252056.3292 205999.2791 173858.425 146012.3801 113226.5894 80186.26988 45728.32524 105696.6954 208125.2292 118509.6078 99472.60273 55357.18864 783268.1851 120376.8031 109599.1465 30776.78504 47243.14592 141789.4111 394031.4349 475657.1898 64072.28359 78163.6917 11221524.66 11230531.34 9021211.532 15963398.07 226.188_200.9 - - - - - 226.188 200.9 4 226.2246_166.8 0 0 0 0 0 0 0 0 208019.8154 0 0 0 0 0 0 0 0 422091.7547 0 0 0 0 0 132400.0457 165944.0526 156112.6203 167644.861 0 158540.2498 0 0 146253.1663 0 0 0 0 263232.7579 0 0 0 0 0 0 598429.971 169176.1018 139938.2093 0 0 0 0 0 0 0 0 161766.5958 0 128496.1054 0 0 153109.1548 0 494895.9099 1236475.474 0 0 203139.815 0 150722.1741 150807.2292 229224.2672 152594.6213 209386.1682 173172.7486 178479.293 188429.2492 153748.7984 176317.3126 0 157787.8001 163264.0837 228564.5962 202452.9461 157237.7858 164520.1291 177831.4901 177385.6929 196980.0005 176568.2744 195348.3778 148024.8909 187316.4869 196416.7581 153981.2162 156301.1913 0 0 0 0 0 0 0 327885.6082 123317.5028 0 212059.3649 223683.6111 189475.6658 264380.516 260747.2767 212322.7129 198361.4136 271070.8405 144448.2916 262831.58 240208.0575 555801.1219 194085.862 207137.9684 164411.999 279230.4543 325726.1543 192431.5868 67365.68169 160325.6084 125534.1224 107470.3747 196227.6523 115349.6192 94838.01944 359762.9234 299451.0866 127911.3201 287635.7526 218684.1736 299805.0007 200332.0276 365694.6771 134971.6165 270869.4756 279649.2419 158602.9269 112705.8619 0 1104763.895 0 0 0 0 0 206000.0816 390455.637 220037.9979 1128380.235 159696.1018 198691.7428 193919.1497 531485.3276 0 103647.3275 243423.55 252691.9599 203593.9785 161868.6426 244342.88 174115.7433 244575.9278 269810.429 186719.8753 76238.7422 21253.34503 252615.8207 98729.14375 218982.3375 241558.653 297415.0214 136405.7238 189026.9459 183194.834 190103.4416 119242.4972 84886.20565 234180.3484 92093.71133 161622.219 222986.3359 104905.6829 164600.9098 0 0 0 0 226.2246_166.8 - - - - - 226.2246 166.8 4 226.8151_30.5 10616661.69 17077948.96 17239629.15 16340576.23 2258445.022 2329447.283 4708016.83 5995729.318 2421323.699 4886705.98 3725552.801 3029665.425 4037701.633 3211003.308 5156537.83 5440293.11 5321972.527 5116628.206 4817176.347 3200525.068 4346261.008 4595881.685 5488680.837 3833545.006 2698609.406 2789998.276 4525610.343 4527814.29 4043491.04 2915585.691 4045133.11 4392858.402 2855204.337 4013353.913 4534794.588 1516536.514 1847584.94 2946438.152 7217740.207 4034128.561 4960811.35 3546671.431 3199131.566 4140045.899 1781600.805 2377833.81 14283984.76 12039627.39 16895086.9 19848300.75 17376068.59 17170454.15 5051178.785 4909483.962 3216758.393 5263915.37 4969134.521 5416692.406 4846878.572 3449638.212 5154019.917 4196544.558 3637277.278 4374297.662 4262668.268 4131037.671 4499700.909 4440499.634 5325288.565 3399739.12 4312113.728 5405804.108 4529621.407 3981887.072 3983006.511 3150103.95 4324627.56 3612187.295 2752065.151 3680089.295 4171832.263 4296897.823 2299310.947 3112293.176 3598945.045 3290676.725 4542496.114 3845490.309 4259997.788 3211801.499 3960261.784 3642941.72 3082838.773 2651570.724 15255328.07 14142114.46 18301835.88 19341379.74 14266528.68 14926616.31 4882150.485 5050378.673 2836445.324 4307803.501 3127461.977 3520711.912 3435494.859 5831405.822 2859865.596 1937273.293 4829297.927 4700684.113 2457005.589 3625552.827 4793307.324 4879629.674 4269319.802 5041234.763 4267711.278 3691294.282 4796556.429 4855974.651 2887981.21 3197506.743 5737393.811 3495340.841 4221191.636 4872611.874 3064088.729 4173851.537 3339800.526 4407274.877 3852815.889 3687173.963 3125938.604 3703314.636 4786332.266 4820964.122 3189528.57 3823919.222 2684492.048 3314310.243 14985155.98 16261476.34 20399380.26 18538469.88 14084552.63 14606855.77 5041750.657 5034745.982 3233400.89 4570120.948 6499174.849 4735568.368 3716681.66 3824621.764 3454416.121 2983804.126 4255858.451 3996587.562 2683491.82 3481306.144 2482915.747 2491176.436 2631081.426 4115899.651 3927847.634 5099649.684 4705421.329 3544607.908 4270225.755 2892433.196 4864633.793 3455293.126 3220888.197 3306588.677 4147594.149 3961146.075 3731947.526 3660586.777 2827769.802 3906806.872 3779790.911 2969954.87 4347752.777 3283506.472 3333261.119 14750652.8 13827731.61 21710495.9 5653467.842 226.8151_30.5 - - - - - 226.8151 30.5 4 226.8859_42.8 490860.4106 0 0 0 2566889.917 3022360.938 1266053.366 1258136.523 1936887.955 2581333.387 3683000.927 3547540.489 929740.7323 2598243.927 1011229.631 3287382.633 944242.7478 589942.9603 1479370.24 1218794.647 1421808.468 6467133.092 1162860.872 4021300.03 3239014.188 3201337.26 1751927.032 2058485.82 3783084.51 725591.512 3315587.661 2500641.332 4719832.413 947901.1236 2107000.628 4801867.416 3912327.844 6477672.967 2421268.95 4457330.816 5212042.433 6335317.833 867632.3237 1621780.081 1111687.52 2175950.946 939079.2241 0 0 0 0 0 365106.1328 404791.6018 2386892.767 460959.049 1067878.061 727837.118 980883.4848 5830407.67 900441.216 3094814.444 2223349.426 3945211.003 3168387.539 2370433.23 944935.78 2079528.087 3962012.99 4104506.273 1653142.008 7037022.851 364721.495 312852.3868 912727.1858 2873902.168 3018834.782 3143867.662 3050968.424 2337177.99 4281217.064 4275232.064 4092078.476 4256772.14 1852741.22 5022622.879 2833090.163 1178822.066 2708007.913 4581025.877 2648705.466 4007178.987 2775351.401 2909305.006 0 0 0 0 0 0 985671.6877 878446.7972 3397267.452 2034616.38 3125655.784 2194455.287 3533379.071 3759949.923 5787722.953 4109881.439 8029304.565 1036119.904 5404934.247 3368359.735 768510.593 1411693.051 3971256.259 2517136.824 1709210.977 3771134.71 886720.667 808174.0527 1479431.655 3016913.29 1383127.334 1134133.407 3068623.742 925223.9577 2591891.796 3561128.059 4774991.668 1238650.275 1900547.919 2086785.713 3958491.93 3879190.938 2608093.831 1887452.701 2061692.273 817182.5453 4152791.644 4078151.083 0 0 0 0 0 0 623411.8949 432557.1434 1618337.558 481068.1038 312569.8052 561736.9904 2648637.682 2776746.093 1741126.615 862002.4936 986167.8403 2538633.913 2155867.438 6902053.576 3995287.464 3499595.525 1620632.116 1956263.92 2125700.699 595271.9479 651504 5640465.235 2784377.064 1477218.001 2399667.613 2283171.807 5704578.965 4773652.433 3803998.056 989188.5566 2614973.106 3563234.174 2730025.681 3617615.597 4150452.518 2924358.428 5342484.647 3143995.47 3247030.637 0 0 0 420705.8851 226.8859_42.8 C07165 Triclofos M-H Unique NA 226.8859 42.8 2 226.8911_81.7 227092.4299 873694.2433 428146.1644 444614.1211 349930.6323 294671.3173 176099.37 0 0 218396.2413 401239.6531 236427.1322 216204.5135 0 0 418355.6203 414936.8065 269863.1309 399324.8939 365570.8115 0 257989.3449 258783.046 279982.8197 0 252703.032 351840.252 364466.7357 314763.3284 199796.2185 122746.8817 184277.1502 211711.3431 0 113263.3604 334768.9753 0 245289.6807 347016.1494 339283.3736 368619.4772 311313.0079 0 0 0 0 342549.3463 405701.7637 753291.4429 971045.0821 360541.9348 372056.1051 391628.4547 285009.1846 381128.3132 438356.7127 397765.1991 314906.9324 409148.312 278954.6288 327765.3667 266073.6111 501985.8225 225730.8844 0 203273.0507 308034.5636 205199.6686 418072.4327 166222.8636 136250.8869 204480.3337 379232.7937 366328.4523 271811.6301 150550.2122 204673.9581 254859.6881 427023.2091 0 310704.2103 277510.776 337459.9124 344254.5353 239446.3749 316675.4669 190354.0857 62850.22602 262103.3863 403881.2113 325402.6313 231900.9485 0 0 357846.3728 398175.7716 708824.0226 654380.0479 478039.9927 589756.5235 208214.0715 388362.7319 0 237249.052 381393.3967 0 0 462177.5977 265064.5308 312921.9437 0 0 0 0 400026.166 0 221271.5644 419610.3673 201612.3131 307480.9419 199698.6592 330148.4255 337425.6334 273993.3172 348118.6932 348782.6335 406336.1167 445735.4238 0 370705.1324 359433.7324 360382.7667 0 324100.3105 395061.12 0 348754.1001 416979.303 0 0 147877.7456 278341.8985 351781.035 423410.8202 752985.6156 753530.7139 424774.5816 328629.3043 292410.7057 383379.0232 0 324838.7627 37000.92025 310967.5612 329601.154 324179.4771 244347.8932 0 408741.1664 420373.651 0 465509.9184 358457.1836 490494.2241 457694.6463 312444.2862 343149.9653 397431.7739 229466.9412 243530.9218 370451.3629 157909.6495 188534.848 0 0 0 0 245738.9906 306816.0269 0 201164.9174 0 0 0 324850.4605 0 0 229316.742 235528.2515 576421.5097 464496.4247 226.8911_81.7 - - - - - 226.8911 81.7 4 226.9096_65 592672.7083 1988505.92 956770.3283 894191.632 290045.2442 332154.5195 208133.4289 0 0 264385.9693 201079.8234 275561.9898 276791.4314 0 0 297715.1329 189254.1097 291799.6321 0 273244.7989 0 186202.4987 297929.7744 261462.35 0 329730.6087 158643.1777 249320.4427 180305.9863 140813.3906 0 337765.6043 174564.6264 0 215858.7206 282566.9225 0 292762.9951 173209.8371 219805.5525 270653.7177 290615.8589 0 0 0 0 884993.5342 652072.6432 1452067.031 1837963.538 958468.3005 902444.3491 249041.2535 222959.4118 264808.0187 157098.287 332387.1004 371936.7847 331903.6958 365414.1237 302471.765 212354.5861 130314.0783 339462.119 266709.3612 266549.8157 275694.5249 311749.6121 291471.1929 312958.4904 277629.2436 302575.5612 236108.1634 289397.8347 327527.3805 325258.5331 339838.4264 141374.434 228675.5427 282228.3724 314407.237 388739.6789 225544.0493 362248.8872 287282.6645 265270.8841 208292.9605 319429.0699 359364.2308 259472.2297 217179.0959 245108.7315 0 0 985277.083 941952.9551 2172438.07 1725486.536 1155081.033 1088798.607 327873.499 259012.2404 0 222205.0503 202168.5711 0 0 275345.2283 184616.6697 182755.3101 324009.7733 190346.6564 0 0 294652.9231 125474.2948 180099.7527 340337.1059 293861.3646 312819.1826 243416.3312 179916.3313 213712.2434 305819.573 298231.2428 182754.3675 326204.2323 304935.4554 0 205129.3282 269990.002 291520.9979 0 229857.6627 130282.4617 325462.0637 280514.2056 311546.5434 418040.6712 315093.7588 182603.9356 328363.2511 1036345.364 928380.0948 1715073.177 1780196.088 1127697.269 1067424.846 201867.0352 285656.7478 0 166402.432 385195.5838 362850.7989 242078.0853 307705.1759 292855.4609 206283.9574 358800.4459 175917.294 0 79321.996 0 156922.4608 290364.4271 58175.56082 221070.7827 236427.4918 233859.3535 395359.3724 324229.2206 247746.555 132694.0012 256900.6629 235666.5699 249309.5355 303063.4016 335764.5208 410615.0703 414346.4521 397868.9286 261367.5523 183597.1562 284812.9063 329262.1169 159962.487 0 834780.0298 813029.2507 1553446.962 375883.1748 226.9096_65 - - - - - 226.9096 65 4 226.9213_22.3 72716.19475 59615.37953 38336.85323 52539.47598 144388.7092 149792.7078 49260.41339 416948.2082 112356.81 94882.04044 258949.8308 215236.1459 182871.5897 296746.4494 41066.36513 62122.08436 447673.3333 477659.7774 258620.2808 313489.153 469328.8175 392218.1267 41043.71358 92171.07073 73761.3734 89391.84569 66618.31702 56581.27442 100959.4716 45577.93269 0 45054.84222 28737.20606 69410.07058 100482.1854 122791.8584 153224.4178 189371.8832 42161.85829 52089.25134 59590.52296 195223.6007 313675.1763 81116.7129 0 102857.6917 69067.09001 40987.18493 78991.87713 101134.8634 145365.2056 133525.5523 123277.8598 131652.0827 98522.83997 770410.2152 163078.0635 126534.6007 109507.3102 201355.5736 137085.7071 115856.8005 135089.3918 140787.0603 911738.6208 58248.42259 59382.15443 89589.15152 133080.644 47095.22466 0 56037.79352 57456.8824 136760.6842 106862.7253 255137.0885 100108.8805 88397.99306 71206.71106 106823.9475 86788.86348 90332.73751 32312.01276 458228.718 124395.6069 85737.42341 0 97155.84947 63272.95632 91546.393 65391.22917 401686.2848 0 0 123959.875 130256.6749 121980.1365 58368.99873 74739.45314 51566.31793 51258.44182 53782.0457 83717.98485 81733.27555 98643.07009 0 38885.03021 11348.16329 67517.73113 230085.0049 979643.477 525523.0974 0 416847.0636 54409.38226 144911.369 207619.4056 52110.7819 70130.89086 50624.86754 48015.94054 75111.04312 120900.3741 104613.2378 133287.1523 627860.0467 54982.58431 278198.7783 439221.9933 167096.9392 97750.85314 114790.0804 0 43822.18674 209357.9476 46128.36148 238136.1211 66359.96547 67519.06778 30271.18243 153578.9057 165257.257 78597.26109 51622.01187 44976.61076 40623.60032 48599.86166 96238.00407 60366.98601 0 0 69266.18924 26251.681 53976.25203 20409.66506 105739.1661 69327.43146 269379.6243 1122409.969 135668.1495 0 269707.0702 89346.86879 207252.9254 168934.6803 198185.9985 579115.7203 82564.67698 34035.29092 90657.88327 306057.8703 64122.76552 63499.87977 128808.0969 51007.69671 125993.4165 47943.12342 141359.9835 183326.6034 119344.1727 81138.25629 30024.69451 0 332292.3164 140324.0974 139016.1604 99948.54435 106346.6643 85912.0724 99105.30968 354841.15 226.9213_22.3 C19158;C20305 Bis(chloromethyl) ether;BCME;12-Dichloroethanol 2M-H;2M-H Multiple NA;NA 226.9213 22.3 4;4 226.965_28.1 1653226.123 5268265.672 3134277.245 3053389.771 19530330.79 19356004 10076894.42 11095414.11 14698449.15 19721841.44 14733741.86 14184218.62 10620305.12 14194843.32 8695180.057 12250289.27 10389969.31 8851299.48 11709656.8 11425248.69 12797877.98 23246268.35 10843281.57 12471966.37 18457068.87 18250371 12038973.6 10278660.06 14971257.77 17222414.31 15716873.88 14933008.4 15966461.35 14881763.31 15821189.94 15945777.06 14174406.7 19135973.26 10962584.8 12046516.58 14769109.83 19415054.79 19285984.52 19136115.02 23527848.7 22625972.23 4067294.678 3937406.153 4919472.254 4788370.205 3606290.889 4065331.851 8377117.969 9248793.439 18921497.21 9315668.753 12347688.75 14506569.88 13987563.51 13479350.35 7598235.153 11108848 21867342.96 15661430.5 14710762.43 11345305.07 11180717.26 13182878.96 11828448.2 14289410.75 11002881.27 17858057.73 7569920.145 8500008.195 12362864.76 15353626.4 12561282.26 9126210.517 14096875.02 19387408.06 11179464.82 14490083.13 19730059.62 26454820.35 13994712.05 16202006.99 17766119.3 15715324.92 13999324.58 22280615.3 12739189.89 15851138.73 22307327.09 22004785.69 3913095.022 3235520.953 4738069.084 3171173.219 2954077.291 3291113.634 7072534.708 6795010.681 21472860.6 10285908.97 17925782.95 15676584.91 16079883.05 15829987.5 16022551.61 11300216.99 15659812.6 11862441.5 28293300.75 13925108.63 11797425.65 12616070.31 12438493.32 13608157.32 15590672.04 15890966.25 6149015.891 6163118.149 15326279.64 15116976.71 13542531.2 16557775.24 14822862.94 15899421.42 22000030.25 16868249.8 21872229.48 15433914.77 17603898.63 13863009.82 16884710.72 14953460.75 12157014.27 13900782.58 15590115.13 15707827.19 17328139.92 16439422.72 3169119.331 3871363.774 3175812.134 5417308.723 4890381.533 5134151.102 6944867.261 6567472.545 17106583.46 8157255.314 8649419.864 9482820.078 14303435.06 20637131.15 14645337.69 18668241.86 14277325.34 18576449.91 21915633.13 18240035.77 23247863.96 19815745.89 17266508.17 16934288.65 11978516.68 6410806.735 6423119.145 17673604.54 15444238.94 17112327.56 9393796.438 19170713.44 19107138.54 15624323.59 16937930.51 15038248.7 11653431.69 15880178.67 20812770.36 15490269.15 12570944.04 10393722.55 15771816.31 16470150.42 16171799.37 5017720.878 5576891.126 5598980.22 4029739.16 226.965_28.1 C03753;C11252 2-Chloro-14-naphthoquinone;Chloroneb M+Cl;M+Na-2H Multiple NA;NA 226.965 28.1 4;4 226.9754_28.7 2846572.392 3627174.566 3521678.717 2803562.122 0 0 0 0 0 0 0 0 826975.5921 0 0 0 0 0 0 0 0 0 0 0 0 0 2675318.318 0 0 0 0 0 0 1050775.212 0 0 0 0 0 0 0 0 0 0 0 0 2768266.063 2031552.53 2640002.441 3228170.616 1585833.292 2292227.311 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 2526769.21 3102213.676 2515403.147 3246111.503 1277233.072 768896.0578 0 0 0 1590324.901 3560244.557 0 0 0 0 2603411.011 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 723681.2658 0 2378887.292 0 0 0 0 0 0 0 0 0 0 0 0 3168313.624 1053925.164 2683834.338 2263054.308 1581864.599 1985065.651 0 0 0 0 1175168.434 0 0 0 0 0 0 0 0 0 0 0 0 2568202.625 0 0 0 0 0 0 0 0 0 0 0 1815282.503 0 0 0 0 0 0 0 0 0 3021935.547 1578324.023 2237793.332 2925958.113 226.9754_28.7 - - - - - 226.9754 28.7 4 227.0372_38.8 1139060.908 2348819.003 1449354.479 1693185.424 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1583050.786 1623418.319 2506307.699 1122046.584 1902642.721 1951112.195 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 0 0 0 0 0 1870948.898 1968827.566 1100286.027 1427770.972 1431116.899 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 1285329.447 0 1503501.365 1959726.393 1505973.322 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 1424405.226 1533284.882 1802836.531 1653261.464 227.0372_38.8 C10061 Euxanthone;17-Dihydroxyxanthone M-H Unique InChIKey=KDXFPEKLLFWHMN-UHFFFAOYSA-N 227.0372 38.8 3 227.0401_292.4 38375590.99 0 0 35319829.85 0 0 0 0 0 33718645.23 53379869.81 53026164.74 34210156.87 0 0 0 0 0 0 56408393.18 0 0 0 0 40741670.63 42584271.25 35289723.1 0 0 0 0 0 46408038.92 0 57810157.07 0 0 0 60276232.25 0 0 0 0 0 36433050.63 0 39545177.75 39240396.98 0 0 0 0 0 0 0 0 0 0 0 61532935.45 62306878 61531671.71 32760554.22 32449309.51 39231039.54 40285236.55 41250840.13 42393969.04 43046558.64 31687803.12 24517875.98 45074429.57 46880229.27 47152810.73 47133747.19 46360978.65 0 0 0 0 0 0 0 0 53049406.18 0 54858587.56 0 33056781.42 55411856.45 56224588.91 57212759.38 55793982.33 52428095.12 25212349.98 27975676.4 51830296.41 44568135.33 0 0 33075263.88 50088580.2 31756720.49 50386851.09 26772401.95 0 26609394.09 0 50922676.59 23978227.24 31554912.75 0 31764177.1 32021852.3 0 0 53307987.57 52317760.73 52537256.48 22588836.4 52942819.88 53025863.81 23903296.89 53054238.94 51778023.04 52097443.77 53217275.09 50324841.58 32275118.23 49586897.16 0 54235281.05 24823084.61 30216101.35 28168859.34 55427488.59 34524040.43 56117876.02 42821438.85 40811256.02 53554219.28 33592506.44 0 0 0 0 0 0 16466196.07 33338712.35 11363185.73 44257844.74 33643361.76 38245904.77 41176931.82 53511999.54 0 0 0 37980950.17 44124520.35 55530341.33 56238113.5 26972684.93 41227245.47 0 39053592.29 41676503.02 12322075.98 53883308.64 0 0 0 57915376.47 58934854.95 0 36077604.12 44201922.64 42780181.27 58060393.74 30771778.42 0 0 53582678.44 0 31911933.94 46198362.69 0 0 35430606.05 36591290.36 227.0401_292.4 C19026 Chloromethiuron M-H Unique NA 227.0401 292.4 3 227.0646_31.9 1970492.913 2837852.787 1431178.293 1213840.844 3743820.957 3042035.945 2474300.555 3062740.286 2018841.277 3776165.799 4008171.016 4683269.312 2459070.63 2663981.693 2897822.745 1491079.872 1727584.554 4326264.133 2551537.313 4067956.004 3112433.227 3790970.955 1310106.816 1456684.29 2586131.415 1911394.551 876804.5386 5608988.614 2399753.897 1729035.323 3031022.199 1969383.093 2082925.634 1135907.692 1282898.906 3444257.603 4856579.824 2398475.178 1999826.873 1077056.692 2308753.108 2315431.877 2218051.359 3759660.936 2029702.509 2133779.127 1340845.854 1347832.486 2681393.444 1893211.731 1658848.534 2966477.288 3580010.581 2357497.651 1788755.822 2162106.988 2741076.089 3090530.041 1483998.099 3721567.887 1253506.278 1488644.386 1133406.24 3685343.005 3430380.528 3264827.009 3392835.951 1888461.235 1552271.678 2326929.306 2423979.987 3728612.724 2771887.589 2538813.982 2272042.278 1889907.718 2586149.89 1804302.979 2700469.496 2815989.825 3015910.696 2615635.616 3030476.259 1929957.081 3573210.925 2543826.159 2161861.807 1193830.833 4865308.733 1452540.502 3629251.781 3517340.857 4615156.672 3268808.671 3413463.02 2214056.472 1498002.09 3915364.496 1195569.825 2756229.281 2431746.258 2504207.26 2649932.015 2819097.428 912971.7633 2308770.359 3119494.184 4730309.192 3466740.831 336999.1095 0 1811776.881 1439571.546 1828533.517 3111567.413 3142215.777 3974492.665 2534422.064 978309.5014 2022498.205 4052803.893 4136937.325 3084311.423 2756706.765 2698747.505 1768642.357 3060933.62 949426.4285 2640295.615 1879357.395 2685331.746 3093138.257 1818070.512 1832732.804 3508568.994 1942375.869 3756983.565 1949251.114 3608998.617 4199033.395 2641859.84 3016908.877 1501883.449 1358121.265 1863689.773 2634324.323 1114288.311 985528.783 3570792.834 2984579.823 2526644.504 4384180.369 3385674.644 4029534.902 1853324.731 1349654.411 4096100.296 2635017.486 1394743.021 2642053.919 3135314.006 2988080.953 1263136.771 2864277.224 2487353.569 2204670.659 2258911.08 3526618.642 3762287.512 2452800.424 2328285.778 3139728.027 4405923.27 3066727.731 4301050.464 3442827.837 1498418.875 1374811.01 2987093.039 2765175.367 3541101.565 2840586.748 2976723.468 4383665.699 2239120.718 1670343.3 1672803.064 1061955.759 943303.6939 2157478.698 2145579.817 227.0646_31.9 C07409;C10886;C19457 Pyrantel;Steganacin;(-)-Steganacin;1-Methylphenanthrene M+Na-2H;M-2H;M+Cl Multiple NA;NA;NA 227.0646 31.9 4;4;4 227.0761_25.2 0 0 0 0 3823000.577 1869713.065 0 0 0 747388.8127 1167356.848 1843176.897 6527468.764 3891765.698 666253.4648 1259829.466 0 0 0 1593109.349 684028.1084 16150273.58 673586.0368 2196676.5 2421809.583 2086004.893 128211521.8 3776158.757 3980477.682 2822541.687 2435868.773 709940.6046 587929.9549 3952206.041 0 7488723.155 5580676.647 1807580.658 0 1221234.464 11111180.72 0 0 662769.2307 2268739.817 2193998.433 0 0 0 0 0 0 3662201.284 785292.9636 2407979.503 0 15478809.19 67236238.45 0 24227857.06 1114289.947 1136431.917 2145156.113 6073028.946 4670486.506 4528442.8 0 4639422.676 7712507.143 6637233.091 1877160.952 2279490.117 1403255.499 1163595.154 6282515.949 0 833520.2882 670162.3898 2275905.29 5869303.93 1186613.596 1611308.277 2581345.259 8170231.812 27618452.16 6306435.947 2910407.166 4698549.085 3063411.93 6942557.967 1945785.42 4202690.531 3336252.768 4831828.815 0 0 0 0 0 0 1886887.688 1914749.528 3020094.226 1942484.47 2963511.803 2236834.371 2308452.258 4775465.961 2023842.128 186442760.4 1853974.044 2254035.987 2178914.292 1707428.635 1765920.804 2033467.516 2241851.581 2299516.298 1739972.707 2340510.636 1843588.478 1887446.392 1945746.821 2133282.745 1962101.863 2055356.926 1827970.147 2445121.958 3233469.252 2025960.823 2018963.116 2297837.752 2683845.525 2079989.096 3390289.321 2000854.259 2277708.59 1915482.936 1983573.374 2009043.253 2324591.05 2017662.487 0 0 0 0 0 0 2050152.814 1805523.497 0 0 1530278.247 1556554.902 6619176.374 3766864.871 1312958.268 16825333.19 2910553.354 4800144.478 5685845.374 4066693.699 3235767.5 1365529.341 999415.6832 6162787.502 0 691418.0751 0 2416263.382 681333.7719 79019184.53 0 1196675.963 0 4121320.098 3044579.738 5750786.248 0 3849261.723 2865021.057 3331525.128 2372353.1 6867454.454 5089030.107 3322716.81 4157681.055 0 0 0 0 227.0761_25.2 C00445 510-Methenyltetrahydrofolate M-2H Unique InChIKey=MEANFMOQMXYMCT-OLZOCXBDSA-N 227.0761 25.2 4 227.0856_283.5 966424.9558 637735.7344 1265521.694 464212.3925 541699.3178 575802.1194 461074.9516 648216.581 517160.0948 550678.3911 629538.4564 638247.3737 734724.1421 681058.5665 724249.0826 680750.2676 829742.278 726767.5583 851715.4126 855004.3725 848145.7746 645892.239 997863.287 823640.4855 1002385.179 1474364.197 820770.3071 992290.7584 966332.3609 1231552.26 1050670.782 1189449.208 1140409.957 908487.1258 1117436.166 1335638.119 1774417.135 1195096.707 1124000.67 961072.077 1383023.025 1198908.354 1431278.639 1496955.508 1715055.922 1677935.632 3527390.891 2927387.607 2296681.489 1804146.083 1944779.701 3376420.585 2504405.905 1936684.81 1671873.779 1680987.184 1919485.585 1617258.059 1643707.681 1541783.055 1783821.458 1590940.287 1739830.283 1005908.983 624664.3332 585192.0603 783308.5407 540995.5498 738841.9786 716545.0405 709056.782 576365.9433 731063.1049 631980.8232 702533.2092 977293.8079 724069.8904 637983.3449 510857.744 552153.8472 776728.1149 826840.658 713072.7772 563560.1202 716766.4041 586893.1125 808403.6718 945105.6672 877776.3593 673336.1986 893561.8209 644369.0191 885163.613 721267.4637 703225.424 774977.77 994125.6057 556030.7045 669322.9462 549461.5549 614444.5888 735705.6393 509261.1218 542896.7215 842177.1627 885583.8636 1165740.767 636461.7835 923021.9736 1386764.842 712616.8111 761752.8661 992735.4857 1457289.17 595983.885 1229941.656 868534.5342 1062302.866 1120477.513 923329.652 1088408.669 1079008.755 1290913.464 1177375.82 1324676.081 1058867.843 1068199.316 1672446.391 463728.1104 1220078.991 1362527.306 1637662.084 1945641.377 1586178.055 1138173.646 1645463.797 1524577.017 1128667.061 1434315.027 1341547.833 1354850.145 1115277.194 2385226.866 1102944.161 999453.2335 1445497.999 1530020.098 2695588.175 701357.6669 765575.0028 950719.2132 711970.7555 758083.3266 627801.5296 1109203.703 553582.6339 702311.6806 873852.867 812468.1958 1056245.018 849512.0842 777824.567 889188.7352 1184971.304 942820.5676 1066314.645 941193.4065 1035236.656 1096776.09 934498.8314 986436.8687 1084121.706 1102929.711 907364.0748 1062368.547 1494475.835 1229671.304 1332163.826 2617279.344 1099774.624 966536.9246 944093.0635 1042022.942 1087295.423 1071796.552 1244297.126 1266714.476 2214994.029 1937726.597 1493727.455 1486857.697 227.0856_283.5 C14222;C14317;C19197;C19314;C19541 Chrysene;12-Benzophenanthrene;Benzaphenanthrene;Benzaanthracene;12-Benzanthracene;Benzocphenanthrene;34-Benzphenanthrene;Acepyrene;34-Dihydrocyclopentacdpyrene;Triphenylene M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA 227.0856 283.5 3;3;3;3;3 227.0905_22.6 318792.7234 472633.5754 81086.24277 60857.31707 66679.30361 38900.57466 65626.0412 119834.5987 291765.5812 55176.90365 261588.6452 156782.894 423771.4853 43146.72741 150087.5262 79696.32781 274466.3864 72429.46261 93553.00555 51807.67149 97309.89824 181887.9729 70804.70281 142748.0007 55543.95279 471593.6375 216850.2887 27470.41863 113197.3175 502208.4093 47784.9128 37410.30933 1628405.958 48461.75725 65268.98546 404584.7876 55637.64089 72423.21674 49552.70309 55144.8415 67783.15759 90680.52849 47284.41016 65492.17132 51423.96668 225953.2324 46674.39655 151927.7686 335051.3558 868245.1882 428484.7667 87845.21629 17970.57973 83339.35998 114992.7018 0 0 262655.3104 76972.99535 98885.56026 33641.0795 110101.1984 97519.85951 439937.0519 188324.617 137737.9139 105098.9409 105293.358 267370.3245 211987.733 278131.7914 87811.75105 127087.5994 0 84844.49925 74122.07512 228147.8612 196140.3455 86622.14124 26477.12651 526487.7392 70741.28849 0 117684.2637 137993.684 645606.485 107580.1498 101906.1971 89485.01334 80482.8622 271763.8332 120154.3176 151182.5764 134194.5818 351305.9418 266524.1318 717187.0523 370092.0717 41535.2917 112673.7348 115458.7501 100608.331 62294.92954 286493.9382 807319.157 82925.02724 41646.66105 35082.12164 58094.93731 66145.57371 739716.7884 63273.41675 72842.58403 76952.69924 123859.5161 113777.6591 101732.1845 144448.3876 60369.99823 68056.6327 46060.40429 59953.04701 70938.75428 77706.4939 593157.4576 62934.22869 64917.77545 26664.16177 767705.2741 778680.8214 171303.0551 188211.8534 134690.674 86862.22688 770494.1971 39954.23768 106458.1527 60424.70598 99452.23896 78487.25167 131889.051 85840.36424 73662.41876 74980.4848 344690.4812 435979.4238 145904.1195 55583.30612 74776.79467 68392.88826 0 48531.81912 300083.4246 148800.0448 11332.59637 85939.88846 367740.0103 898143.8435 305414.8413 194645.5169 36961.96013 48727.06641 35854.10175 350440.9547 49120.71797 96026.69372 129089.5395 41757.66097 152434.2185 59276.97686 110127.9678 240968.4221 129381.9247 298270.3447 0 404668.461 41551.72851 237038.7061 0 59420.25535 1246816.648 261782.6574 146092.81 0 70358.71762 68550.25175 0 117158.0845 160762.8268 552728.0749 493201.936 227.0905_22.6 C06941 Delavirdine M-2H Unique InChIKey=WHBIGIKBNXZKFE-UHFFFAOYSA-N 227.0905 22.6 4 227.0913_138.7 524733.0399 160406.4082 290745.619 187460.0228 425558.6286 353007.7549 353766.7141 351071.9406 217471.0794 355787.7942 413020.186 234284.6796 377300.3823 154130.1596 332168.2356 266193.4464 209344.5945 184685.2931 185872.4551 315124.4491 206907.4923 230228.4645 346580.9637 266020.4162 218819.4031 242314.3425 142571.805 292016.1729 359008.8419 251463.3922 229462.6341 345407.2318 0 330616.2735 197415.8179 170241.0197 123370.7629 234042.3123 107345.4809 290887.4163 146583.9817 239796.0348 340671.3892 390097.7454 469642.9118 307182.5505 180810.8534 260019.6416 162766.9898 288611.1139 196276.1381 284706.4371 162550.9848 291651.611 229810.2066 347597.4858 351692.9168 168493.1285 91985.79669 345787.7999 312225.6307 172292.6755 543872.3706 202921.7914 436232.0935 223943.4389 299601.468 318406.1346 265876.6453 281617.0117 374286.2206 215513.8862 379262.6916 142397.484 150950.0187 303103.8086 127312.3601 180267.6578 177060.54 295567.528 274910.198 308944.4592 306372.4175 342614.7335 413894.3409 375468.4341 205209.5201 272668.0917 210773.1307 309963.358 441469.0746 247874.6673 286083.3721 84169.17013 254051.8652 277561.9135 262327.3599 187389.0376 169483.2642 256896.3353 143187.836 320914.6957 361030.9958 484061.1295 334125.6448 206325.6871 269094.4228 190708.8704 350701.2792 358147.5574 426078.7617 164782.1899 168616.3577 91863.88357 152821.2332 488836.4681 228261.2154 356499.4057 264119.4531 344008.3052 220031.8537 203681.2179 161645.4443 263572.3976 169043.1934 445863.2002 189696.3765 320195.5825 190107.4034 0 408651.6619 339864.5804 281636.9936 444163.2105 133994.8772 372304.4566 413508.4338 248511.4598 211875.4695 440116.5439 282714.9282 462092.5132 181908.9239 279529.2858 187126.9069 107632.4129 243090.0575 290704.5184 146123.5477 304198.2014 423410.6523 272769.5633 117590.2298 100710.4272 380380.2834 386566.7297 362306.4664 293615.0112 266485.155 153320.6184 677052.642 276667.9216 212001.8125 238462.0969 240602.7472 455457.4073 474775.704 79923.03092 324478.9662 334456.5734 416614.3351 142086.9871 214306.7222 162055.7249 294530.6422 280971.3214 312545.4181 259509.7356 308773.7177 249348.7384 0 328307.7286 174802.3242 292582.9473 331688.2409 191184.4008 202781.8437 210932.4768 299665.2343 102059.7955 309370.3951 227.0913_138.7 C06941;C08370 Delavirdine;Diallyl sulfide;Allyl sulfide M-2H;2M-H Multiple InChIKey=WHBIGIKBNXZKFE-UHFFFAOYSA-N;InChIKey=UBJVUCKUDDKUJF-UHFFFAOYSA-N 227.0913 138.7 4;4 227.1277_177.5 1131436.226 560173.8683 720991.1666 1108927.427 1037926.162 672470.4371 471819.8289 242201.0734 450648.5669 387613.0214 493115.0517 188841.9066 333499.1814 305564.3711 316593.9057 248822.5625 529495.558 402101.5577 195735.6137 504304.7437 748107.8357 267262.2248 283000.5337 469808.9371 798954.3174 548864.1824 530813.5091 510462.1236 546420.9154 458142.7399 493452.2251 538655.764 481291.1765 489868.7668 679727.5971 395737.9069 433510.2449 440441.636 389520.7779 561895.4357 289391.4558 587096.6628 781625.3437 467961.9214 266202.3601 169652.7775 691853.9367 810019.8006 1088691.573 847574.3919 568958.933 620441.3999 0 1287638.065 475502.7285 422198.2869 510050.9269 261287.824 0 441726.3704 525403.0863 412346.4619 1009459.388 488964.3442 1184490.03 792959.3542 962953.5695 311922.3467 641118.0759 137033.1126 293349.4563 501181.1699 749716.7143 355732.1246 0 479620.3815 740520.4385 317585.6893 429599.2118 330235.0268 386237.0158 330457.0595 56541.46172 493670.7357 653303.0031 489917.7791 212419.0144 274863.4701 353415.3483 472908.1601 320120.4797 421753.7191 613275.0662 575102.7606 679689.4879 484405.6398 640436.9075 0 315623.0736 898324.4596 681991.1102 1023913.274 913693.7253 352697.3336 0 188151.808 436409.5959 509924.4441 508913.2919 582881.364 379962.3035 544548.6712 521673.1166 199783.6473 446336.4618 640809.3693 277737.169 492157.6214 607259.414 537345.6042 718930.2199 274635.6422 278373.8112 579058.0453 125207.3988 570952.9861 0 694766.5292 798619.9035 693763.5455 457181.6569 571017.0958 348911.8867 401410.8588 408811.4532 496616.8397 880925.4637 808899.7444 447286.227 870894.8835 606988.1232 467080.3046 673139.5062 390256.0061 722460.4653 415291.0524 373434.6667 490543.5036 646744.1207 490994.9539 429017.7575 280708.372 546414.3563 424878.2895 720107.7196 386227.3018 530456.5414 584538.4844 333267.4492 348887.2294 443282.5833 361572.0796 371025.1886 361256.1648 331256.1323 379115.903 399104.3954 319182.1981 291518.0441 480001.2831 332517.1769 373214.0693 441452.4498 489688.6637 404851.1875 392980.7579 442320.1596 455747.2383 346268.4152 464797.159 349645.7465 307430.0102 398532.2902 426462.8903 413451.0655 382482.5764 660027.6202 495647.4063 478601.4853 375916.3365 1986887.276 227.1277_177.5 C16308 Traumatic acid;(2E)-Dodecenedioic acid;Dodec-2-enedioic acid M-H Multiple InChIKey=MAZWDMBCPDUFDJ-VQHVLOKHSA-N 227.1277 177.5 3 227.1277_223.2 1064505.322 1128423.604 992774.9427 1132436.573 773821.5982 652483.8345 529835.8497 579043.7576 827867.8375 754302.6357 172030.0842 390720.6152 679700.5387 673486.3468 359240.9487 869338.2611 531587.5975 262834.3097 293074.0096 462702.7827 248363.4167 345593.1105 308225.6535 507904.1316 533752.1547 264243.5026 782730.5894 644352.2582 302151.7142 480251.0289 550233.7628 394534.3589 416481.4612 191961.856 715182.149 484607.0656 640149.2943 551907.564 594046.4312 512073.2503 491226.6312 234942.7518 693246.8412 543340.102 905859.0741 326682.3368 271095.1133 1071472.827 743379.3396 674681.7895 0 269718.3183 882472.2484 670097.9342 363640.6383 516257.4215 966515.8958 597108.6254 300560.5142 0 432464.8924 627920.8491 671383.2282 927977.5969 580705.7356 748106.1001 875978.0033 457855.3896 647428.156 795073.3355 741215.1961 269151.2768 542648.6119 551715.335 362550.2985 1094102.928 450916.9621 362103.1458 437023.9059 540821.1182 463920.3032 593185.5084 200683.7187 501995.5183 174934.6353 468089.1382 450189.5289 547486.8257 894353.6574 793491.0198 594379.5357 359332.2031 378351.3143 523100.802 0 482251.1341 956196.551 1047445.507 997935.7018 248511.0922 562521.1718 949967.8899 981064.5017 841720.6333 674721.694 330665.4316 272785.4004 370278.1379 228399.3646 734465.3991 490255.3332 340382.2704 272839.3598 409313.3009 427835.5987 547089.9755 715501.0495 411642.4485 360218.568 402389.8976 645833.8589 655227.238 187777.4401 480427.6108 508029.3152 141242.5164 650493.3402 884029.5296 733441.9498 955728.4982 579214.1874 650048.9165 462957.2244 721882.1907 390045.0591 644455.8194 614920.4718 857405.0236 386191.1143 517148.4501 585531.5853 393173.5172 0 527693.9508 990218.9178 527076.3927 417877.1987 446611.0395 572057.5097 667063.703 426755.677 423487.3363 789566.3542 378556.9017 600352.2636 380201.2856 564093.2418 542777.1469 560059.2692 533951.8561 482231.7135 422389.6672 424403.4738 413791.9655 332287.3339 383358.048 360599.9133 500659.6821 442982.5261 467421.2739 377079.789 436862.6738 392204.3439 382721.1455 488737.3688 329973.287 486871.1771 324644.3115 390431.4233 439275.5802 524682.179 501169.5895 387289.8849 540869.1374 494770.6949 418011.5167 484199.6555 383923.6482 443284.6934 1115020.629 3134599.843 227.1277_223.2 C16308 Traumatic acid;(2E)-Dodecenedioic acid;Dodec-2-enedioic acid M-H Multiple InChIKey=MAZWDMBCPDUFDJ-VQHVLOKHSA-N 227.1277 223.2 3 227.1379_220.5 4660447.854 3530124.111 4518319.619 4454870.636 277786.5369 288059.3295 373305.8416 187144.131 266372.4062 174369.4535 181766.2545 209433.3785 252238.4329 166471.1743 203195.9326 163009.1241 273371.328 161808.7298 169777.8264 233642.9565 166668.3623 170104.3877 182540.4926 365894.5267 246387.105 237229.1251 185582.1421 188914.819 159408.692 181636.631 179547.1391 192265.2628 214189.9127 214460.4206 269850.9722 209594.2819 319778.0657 173925.0298 177006.7175 198858.5479 227692.5342 251470.2005 214102.079 248818.4227 334697.7881 339620.4807 3869081.726 3926131.61 2674193.437 2055765.247 4739685.015 4853324.726 320220.8333 356696.2752 428388.9203 296442.1635 298258.464 208176.7396 259081.2944 253562.2983 259888.5391 352679.6939 499833.1528 319810.6637 214223.7568 211036.3729 871882.4289 681905.3346 213457.3366 227972.72 276480.9598 212610.423 371633.3823 402756.977 245247.6014 204383.9221 196233.2931 345308.9648 211995.3611 258370.7188 239587.2605 345558.5328 226837.7248 273295.8867 201503.8766 256564.4319 227808.6521 334722.7369 218829.9811 179113.6214 229232.8843 353275.499 325620.8224 353032.8634 5142560.946 5112261.927 1911419.813 2458293.651 4434669.802 4389524.872 212225.6548 223547.0245 222801.6055 246648.9828 277450.5116 296443.6202 225934.9629 272366.1696 222486.1825 331758.4823 182131.0449 209936.0543 162777.519 228883.2411 243872.7958 398367.4898 223430.1324 238712.8451 264126.2052 307140.1739 280352.404 229717.7207 228490.8176 292089.8539 350394.8846 258063.124 262589.4454 571362.212 407030.4922 310200.7056 249493.3569 347055.1107 309465.0276 215001.8419 255151.4906 507098.468 250913.6886 421808.5279 320148.5933 390866.9142 200443.6747 217177.3335 5208643.387 4948591.428 2978193.936 2271925.452 3909031.927 3890170.351 194053.1492 167641.23 171091.0652 145195.6233 470390.2503 165957.603 186024.8672 186136.352 166619.2859 232220.8655 496501.4359 200391.9548 164752.6037 189247.2597 450234.2112 1152731.943 290283.1133 293820.0031 222966.9388 199190.3964 224122.7334 82147.52745 110581.3131 95242.86251 130604.1898 181322.5484 167329.8295 113942.7174 110723.4218 539072.1136 108871.8794 129605.9879 124160.4371 150670.0776 113509.8536 403815.9315 382984.7899 122348.465 147791.774 4854579.945 4473266.828 2585142.689 4043085.863 227.1379_220.5 - - - - - 227.1379 220.5 4 227.1641_267.8 70876.24648 1254323.971 787839.0545 332467.2815 350354.7232 560818.7822 596985.73 438495.4343 561780.5034 486937.7544 474755.1169 228919.6963 498539.2774 416640.803 433667.8515 378711.1771 324135.4674 445216.3832 415868.132 363024.6662 343990.0336 343596.179 400170.1635 490261.1707 408249.9107 449236.9221 368521.0856 290111.8045 257644.5832 282007.3519 169654.253 451660.5599 263642.9881 350468.583 398522.7773 443875.4875 417230.5107 355964.6443 411850.8155 361832.003 390776.7324 307614.3429 402498.202 430749.3893 452444.6885 427821.9758 732113.6476 706411.4154 134419.3083 913407.3419 458199.1748 543035.6854 403228.7773 403441.4253 407878.5939 927347.1658 403789.7131 423203.2554 319018.397 417878.7406 350470.6196 581945.4666 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1765451.268 1925310.53 1757035.501 1320506.73 1608765.697 1506660.521 1763241.24 1137080.358 1216009.283 1211675.756 1239763.969 1268818.811 1294923.392 1279404.6 1975905.289 1541731.747 1614044.813 0 0 909035.9028 0 2688516.08 1387321.708 1045923.618 874608.1376 2400477.987 808771.87 1728351.851 1435280.919 1381662.652 1707502.499 1636772.621 1076221.795 1483956.46 639338.5791 3082360.542 1424250.213 1114121.156 2025138.879 1192186.246 1323230.274 2029746.124 1461850.096 1517348.888 663836.1821 1540280.219 1130650.878 1632735.611 1808457.298 1900807.384 1353399.837 1939704.862 1573243.722 2455863.148 1458685.919 1423456.671 1501144.241 1276171.368 1268120.241 986675.4311 2294725.311 1309843.085 1918155.829 1893332.318 1610213.434 0 2189080.022 517250.3524 0 778021.7045 1219770.142 607958.4866 1393243.138 1751247.366 1313525.169 1756940.523 969352.8491 1378589.82 2435024.033 1300501.303 1970794.39 1674129.715 1800555.387 2440080.071 1695050.933 2876435.684 2331476.702 1672296.937 1745580.941 1371584.353 1258367.648 1075422.123 2025561.458 1602515.665 1888499.595 1013161.724 1948504.562 2247977.742 1010279.098 1668795.013 1373783.687 1604158.483 1559386.032 2801924.831 1472524.885 1356291.082 876506.9205 1378022.367 1373354.351 1553304.447 519157.6319 235590.9448 508757.9806 0 227.9657_28.1 - - - - - 227.9657 28.1 4 228.0396_287.5 2411813.847 948140.8297 2353973.723 496864.9117 870602.188 952590.5693 858236.1576 686174.7212 702204.3222 1129281.583 587974.9921 898519.3979 855219.0096 988380.5424 979929.3207 764983.6807 790584.7656 925955.5136 734535.3806 980777.7266 960612.2426 939140.9315 873520.4444 1003428.864 1177599.479 1131546.544 1103848.499 1027479.756 783255.7153 715481.377 836601.4272 739442.1598 967184.1423 931695.044 1052026.634 1001960.763 703029.0551 979226.7705 926537.0267 1139152.033 868097.0617 787806.2556 679123.2545 711713.5693 1142143.217 826632.8496 1366963.507 1526548.566 1077148.534 1725005.639 1736428.268 1562743.871 939047.2702 1094288.164 1057982.424 769180.751 524330.6922 858382.6056 1120852.736 962936.9117 973953.8621 1205676.335 1193042.22 878503.6511 890845.0116 729545.3821 857168.1824 825217.8512 830871.5611 739326.3688 790056.0378 844814.0935 751295.0146 497682.5703 851621.1955 729842.0526 981199.6056 687155.7757 964072.3534 724673.3287 828517.7797 695844.7279 660076.8452 930364.519 1107017.579 856420.7947 826933.2526 1046490.931 967767.1897 840170.4991 989376.4831 1456380.821 896356.7505 1097618.119 1189527.214 2170199.966 914647.8386 1348054.3 1964084.409 1612714.801 584291.8061 812566.8991 815286.9419 1322671.971 889723.3335 787387.7597 970045.5621 1001856.881 1054104.64 866122.4693 704436.5559 660321.5368 814413.9263 714702.1923 796238.7685 616095.251 926712.4911 1035144.795 1231714.7 782438.2748 1103122.925 820806.1123 874244.5957 800120.0931 1197160.743 941481.1763 756709.3066 1076423.712 641478.7788 996466.0955 815350.6207 1218337.362 1027977.508 953313.1054 936866.8609 908723.2343 1493918.261 964073.793 716953.8878 917634.8406 1239524.595 1016580.717 1754366.889 1291569.677 1399629.495 1208210.472 1932886.42 1251247.18 866813.7929 622972.5465 886150.386 1294805.179 909596.6597 1211992.053 1437779.817 936425.7055 710856.8725 813146.2339 875861.5398 1089424.106 707504.5731 914923.7714 1142105.59 1006117.202 926442.1786 710159.8451 1007162.152 1045025.591 855698.3361 576903.0595 1209499.204 729783.4146 793018.5325 651363.987 942712.8571 1119287.114 936366.5351 1161470.585 2058831.519 1101369.131 1284329.65 1122232.025 215883.6981 838214.3685 1249090.419 885875.5394 1029094.255 756948.2525 1776984.824 942627.3559 837581.541 228.0396_287.5 C06821;C18463 Amiloride;Flonicamid M-H;M-H Multiple InChIKey=XSDQTOBWRPYKKA-UHFFFAOYSA-N;NA 228.0396 287.5 3;3 228.0434_253.2 480421.7278 0 698059.1423 1052729.324 477725.214 760624.3154 386604.558 390692.4177 395572.9827 408511.8416 454759.1261 426510.1998 388433.043 315105.8259 565417.5017 554241.0143 472921.2881 452287.2669 346859.1018 566231.916 437137.0562 439810.5454 411565.2373 385582.2641 395495.3568 477311.7573 356403.1425 620788.1339 317702.347 307092.9235 360258.1245 385498.3887 543800.3285 380684.924 401685.3658 417679.265 476569.3773 418684.4548 261541.312 357378.4003 396252.5384 486148.6127 415425.8109 642774.688 520061.9285 519646.8272 267837.7277 1096282.726 0 285845.749 228500.9711 665765.713 722367.6972 510059.9601 388863.4456 389819.9995 503179.151 498030.505 392728.6104 623456.5273 483046.4362 379179.8325 643567.4674 755291.3687 511546.4675 296530.6923 371680.7443 403053.5042 370593.5421 355322.1084 433092.4863 338187.25 486277.6808 417976.5425 325300.3007 331477.5718 444598.7349 254336.2071 484978.2518 401006.9879 474195.4757 692143.4767 413467.6436 464322.9439 609490.3496 393118.7151 387445.6359 302617.491 587468.4484 691278.9286 377406.8802 739354.1195 341220.9888 431429.6344 246536.2598 1318371.317 0 411331.0016 279946.2568 617184.5577 831447.977 574730.8621 581564.4181 324513.2637 274165.6379 526536.2108 419030.6434 456188.6662 499932.0395 0 301856.8321 452445.4405 608193.3791 422145.1436 349322.3599 368216.044 425908.201 397183.5914 363529.8848 279755.3771 467022.0201 486588.7411 378275.0336 423599.9817 422464.3093 419716.0751 376998.0606 536471.8723 266974.4922 450924.6001 692090.9051 429997.5512 523565.4902 617323.9991 595984.8235 348845.7804 594094.6184 432769.3355 376740.2491 417456.5054 874932.919 460869.2477 1036171.438 1007659.09 0 214015.4593 426623.7015 493646.3345 444525.0233 1079299.567 801059.0489 463871.5236 449011.9506 580621.8777 505750.0739 276929.0115 236234.6052 573373.2129 461601.9143 567508.5797 161812.3375 269620.8866 390427.1868 612669.6715 373586.8715 660894.4407 401075.205 490698.6257 799597.0022 328769.8899 469371.3832 453922.2684 515343.4112 325416.0804 473018.6984 622298.4319 466717.6018 531521.23 713431.341 460150.4102 632751.2014 658928.8798 386488.896 340156.3113 539573.2403 378931.9658 682733.4207 0 1138380.676 475888.8137 226672.8957 228.0434_253.2 C07065 Lamivudine;3TC;23-Dideoxy-3-thiacytidine M-H Unique InChIKey=JTEGQNOMFQHVDC-NKWVEPMBSA-N 228.0434 253.2 3 228.2038_295.8 1117740.406 1162392.23 1206856.089 1419670.751 1129875.786 1143470.279 924851.9549 1025918.865 1204015.642 853601.3485 1044922.026 1036147.905 1182135.051 1019134.963 935490.0954 864897.9389 948436.0513 1210479.279 931951.9281 932648.8861 1050419.53 916080.1214 854654.792 906736.3858 977390.6891 956121.6522 863432.3446 888544.5632 904122.4123 1098334.245 695434.5949 897670.976 789279.1446 847893.0036 759486.4797 869566.5659 856003.3371 712619.1075 831635.3536 862493.2814 863243.9982 1276866.049 915725.9234 1236336.114 1247443.595 1163423.179 1555250.043 1010226.254 715466.0358 1294754.699 1046960.339 1095815.84 1200361.549 1179733.706 1148377.522 1152792.575 1156377.852 1116079.094 1098511.983 1111808.065 1036821.214 1148599.337 1115290.558 834444.5373 1002436.477 795560.7078 1145416.763 807125.6963 1041146.291 862865.8918 825439.4795 1066555.963 934448.0409 1107472.366 675750.7009 730826.7015 962178.3328 899486.8975 771201.0643 1062039.063 960136.699 825086.7627 977180.5141 885967.1266 780372.6394 994087.1789 822495.9028 873870.0949 1055519.581 874539.6008 844857.6507 761473.0775 1113913.431 1108326.197 1042295.355 1626526.283 1173262.648 820514.4728 1069745.448 1133074.328 1070435.399 1055051.93 498413.1918 1007072.478 729858.6372 966635.8333 943741.3919 780759.2683 1157777.644 1062935.142 1127168.617 1020734.695 1114790.168 993843.9624 1102466.562 1157468.128 1053307.355 888148.5303 1098689.012 715052.9116 1059921.928 1067785.913 1187956.752 1086164 1155946.706 977273.489 1234637.622 989290.4153 1109200.592 1018511.346 811202.8206 772191.7791 997071.1907 992003.2539 664115.4033 1081350.737 1079474.097 903349.5039 1187675.288 827174.4333 1099012.397 1051369.568 1200285.401 1121757.754 705772.4631 1091636.893 1101243.354 1286334.537 1124658.346 1134421.557 1036675.655 1077626.633 1146120.494 1235843.894 1114376.211 1029936.364 1072190.021 1137804.293 938172.8494 1096578.078 985137.4312 943815.2183 964548.6585 937185.6866 979353.4156 835354.1855 1035014.16 1183466.532 1242437.511 886749.4199 782347.8046 812941.7965 889411.8393 876519.3116 911970.9098 878954.8279 759623.9273 1194223.955 634845.338 761979.8933 1096192.745 777442.5352 704129.6679 989390.522 948603.6797 796950.4971 530597.453 1044415.535 1162814.32 853816.5806 1435206.814 228.2038_295.8 - - - - - 228.2038 295.8 4 228.812_30.9 3664261.742 10138586.44 10463175.16 8468945.494 2954567.958 1844901.069 2122221.248 2844861.903 834042.9865 1687713.193 2064832.249 1356819.687 2371159.784 1441773.148 2032785.604 1461542.665 2099511.813 2276152.917 2435834.756 1641716.68 2361170.605 1522755.416 2531656.785 1774742.128 1237735.624 418752.2537 2306531.265 2388183.276 1848426.305 1770584.716 1451465.022 1995440.804 2411070.852 1228412.553 1765654.556 2772940.142 1788101.427 1540397.35 2168481.942 2334993.294 1485030.908 971081.6371 1540080.657 916662.8518 1995323.66 1148290.285 6973925.517 6953867.178 11318059.63 12508606.58 9501055.026 9867558.283 2518411.88 2190061.46 1476448.678 2476337.627 2075724.861 2137725.215 2354765.763 1507128.693 1880071.651 1619479.091 1449885.765 1913540.837 1957895.247 1650946.124 1746158.167 2069043.329 2092723.929 1873672.683 2051256.104 2276087.358 1705110.768 1672958.406 2058148.703 1437726.157 2572900.958 1862120.358 1675907.372 1415543.54 1851126.037 1817877.32 1124674.87 1697116.401 1987541.857 1816216.978 2448529.956 1486675.919 1729877.184 1706011.722 2084051.068 1860887.563 1666198.828 1487801.044 9357572.569 8508189.704 8993947.352 11953517.67 9152190.207 8763931.461 2193613.387 2256574.959 1541630.411 1852360.502 1797292.739 1369685.245 1345683.241 1953536.121 1696182.146 919818.1141 1967595.028 2202379.192 1174535.292 1663047.916 2000566.043 2163912.195 2051007.219 2439378.785 1954693.255 1625557.282 2006374.149 2140626.775 1638380.048 1634920.349 2146310.031 1572338.528 1810559.631 2220652.096 2691536.547 1878014.813 1590885.842 2084133.971 1653173.421 1601856.997 1303218.132 1517608.249 2173225.517 2070564.384 1613053.468 1907876.618 1756716.63 1956682.72 8567587.308 8426118.117 10948516.69 10396615.23 7853302.906 8992882.125 2040422.095 2077442.996 1955309.411 1882831.007 2692506.549 2083139.059 1676998.222 1737892.455 1929131.183 1462794.078 1727906.789 2022233.241 2040088.911 1266207.215 831117.3579 1308903.817 1204895.89 1868135.486 2064649.323 2006200.775 1978367.163 1706012.545 1906854.253 1173522.953 1953147.758 1853653.779 1833178.987 1599681.815 2020463.754 1566244.477 688981.7223 1869412.747 2172296.46 1731883.22 1866370.914 1762046.656 1428475.156 1568502.328 1935899.823 8390949.289 8529569.649 11965886.67 2153580.447 228.812_30.9 - - - - - 228.812 30.9 4 228.8673_154.3 0 0 0 112411.3311 149697.1949 219191.1561 292731.9639 174063.0855 163981.9578 114272.8492 174309.0216 158764.0528 150531.2619 122762.3295 221369.8938 141713.6355 285829.4483 366151.0176 266305.274 139893.2223 213590.1249 249695.2177 0 227464.5317 202810.5594 261723.8893 312002.5707 156434.0765 101071.038 136301.6526 205179.7328 258410.1684 269549.9663 192597.7916 208715.4553 257748.1526 232820.3205 226741.9858 230390.9638 0 0 0 0 195121.8458 0 198185.468 0 0 0 202052.8709 0 0 240592.6914 294049.9366 155920.5456 132452.4767 189717.7234 224416.9411 0 359538.3326 315528.2675 256497.8932 170644.4794 0 0 249104.5951 375845.97 144539.7272 267275.3758 241494.943 245489.2377 0 273555.9956 196398.8735 234612.681 259831.4822 0 217314.5145 0 164867.0629 326599.1619 183755.9189 178295.8358 166036.8992 168261.4089 167269.6095 0 222990.5283 185153.1176 172343.9811 158772.7362 76465.87851 261078.1645 155279.1044 0 0 0 0 205217.202 0 120155.8574 167464.3504 0 114560.9329 0 263966.6365 198595.3515 0 0 0 86362.23543 146756.0404 214727.2353 0 194981.405 0 0 0 240149.7873 272231.3703 148942.0071 229652.2394 316654.6549 239417.331 0 0 355971.567 0 0 0 0 0 0 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189735.9386 280871.4853 203788.1495 247317.8905 342710.8636 347331.4295 372833.1432 289818.9442 342989.5617 249273.3533 290467.0214 218404.4122 402116.8325 212133.2876 342310.7029 276781.2778 188965.359 396057.4353 0 291073.0859 269873.7231 386910.3121 385688.4078 230343.5086 385054.2655 436178.7394 402878.4688 256621.4175 291378.406 150695.9418 352700.7367 253929.2765 291484.8936 370139.5462 312363.1296 429262.0334 446775.5091 442168.6701 318702.0569 364969.2794 248857.8019 305267.1416 467374.6309 498049.5232 355686.9667 67895.34206 368825.7132 71249.74325 285475.4859 218296.8774 310413.9621 261946.0089 320144.479 271199.0502 349450.0995 312490.6461 310097.1325 310665.8081 284592.0724 206890.4547 364475.2403 280049.9188 288387.8916 263513.7017 327323.3464 272334.1703 444860.7057 107045.35 219958.2804 371972.8896 316360.0947 559166.1803 226466.1161 434455.5315 199115.8585 420659.7787 228745.281 272040.2104 291681.4132 299161.2129 401587.2516 279711.8929 101522.8654 354674.7197 406494.7633 118187.9339 523214.6689 468567.9811 359438.5982 350115.4137 179241.7748 264842.6568 275590.5982 228.9386_107.6 - - - - - 228.9386 107.6 4 228.9512_31 0 0 0 0 1152613.871 2466973.902 876641.9024 1430633.26 739393.4545 913879.3009 1123198.447 1374945.66 2302868.373 1258273.229 1160363.899 4964795.472 1324329.947 1088264.694 3276270.769 0 3292254.428 5220685.377 1509443.342 1171778.617 1741444.467 2459729.705 1149246.809 1712484.988 2092544.351 1077346.475 1416861.277 1230456.748 1505272.991 4083699.063 0 1539756.061 1240255.385 2470154.48 0 1006539.591 736219.3247 1275449.095 0 978065.0713 0 2108186.264 0 0 0 0 0 0 0 0 545577.4828 0 0 4667088.636 0 1448984.74 0 0 0 2709260.711 1172823.033 1764480.807 0 0 1985697.768 1316179.598 0 1539821.867 2502633.839 843159.5012 803903.9294 3520856.201 0 0 392644.132 1050920.734 0 1732235.453 3122235.235 1155328.641 0 1788159.289 799028.9187 1905492.831 0 3285237.553 2080634.216 0 1411152.309 1683306.67 0 0 0 0 0 0 2164422.943 0 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2077870.701 3510096.325 2044256.678 2968754.899 2915107.667 363598.1392 730316.4469 798025.8569 1120176.289 1118215.254 0 1066267.239 272712.8014 1955777.49 1377341.073 927435.0212 2625930.637 4155238.567 2405281.9 2107584.832 3541667.222 1931537.858 1487168.766 1743614.549 1220478.012 1913410.593 2607590.413 2033335.85 2583094.119 3261924.865 2014683.122 1470880.102 1419860.926 1535993.136 1791563.841 1905795.713 2136512.532 1233335.384 1858116.263 2767116.861 1441795.457 1756699.449 2013081.067 2945273.145 1664424.306 1709299.898 1646786.78 2379555.017 3626453.388 2470791.72 1051033.664 1962481.914 2067734.783 0 0 1053690.114 0 790814.9888 3980991.407 1068917.387 2705785.09 4101658.662 1808968.401 2275854.675 1952536.442 1771836.802 1989000.831 2250208.654 1706595.433 2408872.286 0 4060809.424 2477324.017 1706027.57 973148.4105 1645553.765 1655733.522 1571286.426 2069517.293 1925726.284 2169958.06 1826583.811 2586452.632 3816824.889 1813644.895 1965661.259 1527493.636 2645311.284 1707776.693 2864945.46 1733874.67 1749658.921 1407717.876 2008431.596 1801669.352 2974450.016 1712538.987 1767333.413 2036400.999 2342235.532 2356482.527 1448542.277 517746.7745 0 639123.4284 1668912.904 791400.455 2262425.528 0 2634890.932 3082057.077 1759440.934 1355898.23 1720745.821 3638949.537 1698262.613 2441179.077 1979027.508 2215245.269 3157802.956 2338076.373 3627626.577 3152214.579 2400718.642 2642778.048 2983954.388 0 1648087.25 2236277.734 2488198.981 2408309.572 1946619.26 2915898.246 2837697.754 1893987.397 2257918.37 2313860.387 2321545.644 2430260.306 3662446.283 1888425.903 1613795.065 851623.2477 1522903.877 2452660.506 2191210.39 1639619.79 450223.6429 1137504.887 564571.4878 228.9626_28.4 - - - - - 228.9626 28.4 4 228.9693_132 0 0 0 0 383899.0691 477112.4762 107363.1924 0 243604.3601 256296.9104 390444.5817 219769.1761 334690.8139 567665.8759 908125.7577 3236603.138 3392073.346 589178.6284 546644.8262 235824.3275 534515.4034 442580.1232 86015.46857 129020.2981 1253845.507 1164489.035 76740.77949 1396887.437 3315775.571 15208515.55 3535368.646 291939.73 649306.2212 302653.4394 610506.8045 193474.3499 316637.2737 88845.39153 0 0 0 885817.9351 3968362.084 0 3665080.842 779471.024 0 0 0 548658.8398 551109.016 578810.3202 621535.2016 556992.1955 629724.579 628646.3318 962736.0751 694035.3962 502258.27 427092.9919 607967.5232 606379.4146 750291.6965 397772.3025 705183.0089 488334.5685 591506.9192 574221.4614 586330.6966 585416.36 513752.4696 456693.2622 602059.7465 530175.9658 520367.4153 743659.5752 673788.9467 630267.6254 1135900.45 4066790.42 0 0 2331661.505 636465.9033 506919.33 482824.2695 423554.8144 568016.3981 528182.6398 517369.3156 607276.9997 538552.3665 724845.2754 843515.6533 590591.2043 522387.989 0 0 214396.1924 299382.2427 0 0 980449.1089 0 407094.0834 0 294777.9308 198032.032 0 1084670.528 1096616.602 584481.1672 2145342.906 812912.3469 8456782.159 7816964.992 0 604653.1385 595298.3598 0 0 0 499285.83 503050.3998 0 544767.3914 168849.4811 0 592495.1836 1866618.872 1887564.57 381706.3711 424400.8997 294943.4001 0 378696.7908 160578.3242 400806.2515 656779.7033 0 781674.4025 964997.0474 797461.4384 1138799.156 5643276.026 1476962.737 278700.8687 327851.0442 287960.7836 170798.1015 825156.89 0 271939.1501 0 584161.6911 0 920574.728 2604445.954 1684815.364 0 901839.769 294265.0084 861517.0488 586735.2652 414077.1926 237441.7032 525724.3657 0 0 661777.4391 2244753.557 14391783.32 4968314.598 0 0 45170.54771 0 529389.2672 121719.7274 0 0 577422.5309 663147.4444 700305.9476 1906846.994 1358092.225 469965.1529 316133.373 0 0 0 228.9693_132 C12836 2-Chloro-3-oxoadipate M+Cl Unique NA 228.9693 132 4 228.9848_24.9 2112042.636 1654265.684 852347.2514 1292634.136 2454290.255 4594840.38 0 3956830.188 1924511.781 3249623.925 2835439.565 1897641.669 14698379.05 2239445.985 2730248.069 3017062.977 4239486.509 2785027.313 2981364.97 0 3228932.183 2544090.688 0 0 0 3795898.016 0 3357314.54 2447281.146 2327396.748 2516340.497 0 4925829.786 2268468.459 2043297.15 2745770.328 3528595.345 2805660.425 0 2976653.73 6462767.068 2963196.954 2323748.632 2915497.501 0 1488567.66 1197304.028 1198395.525 3446598.602 0 2101719.349 0 0 0 0 2711607.033 1753158.184 6697844.158 4107214.909 3216646.463 9199112.962 0 0 0 0 1994924.548 1714598.518 0 0 4082038.937 1943959.833 2835722.388 0 0 2767483.871 2023776.555 1643941.145 1916351.674 4152638.813 1518712.455 2428566.503 0 3674113.307 3671999.045 3048847.237 8351555.533 1728687.099 1722027.781 4286165.389 3543637.46 2281864.536 2394766.563 0 0 0 0 0 3824972.829 0 3326340.833 0 0 1978734.294 1664148.298 2618498.428 0 2537349.382 1103826.619 5660415.522 7344164.309 2677827.474 1997025.558 2336396.138 2365896.059 3473015.507 2120553.99 2602486.808 2487334.41 1908215.442 1970665.82 0 0 5501729.078 2441136.183 5797391.585 2693183.129 2586441.675 2146843.208 1797362.599 8921731.079 1919168.905 3704158.85 2805417.373 3842696.277 3991384.229 4670370.111 2480869.716 1648705.367 1955714.776 0 0 0 0 0 0 0 0 0 0 0 5226860.852 0 3089081.131 2219109.956 1652519.266 1367503.772 6436567.099 1656900.13 2172374.136 2309141.758 3241459.756 1938537.048 8541336.725 2596510.51 0 3125274.503 1861931.574 0 0 4499621.28 5426550.138 4358447 2211367.558 1862862.467 4736474.445 3061820.834 2989139.76 2933536.732 3432997.162 2610531.486 0 5079571.971 3528021.518 0 3372084.219 0 528625.1708 0 677060.0505 924086.4832 1704424.515 228.9848_24.9 C06949 Diazoxide M-H Unique InChIKey=GDLBFKVLRPITMI-UHFFFAOYSA-N 228.9848 24.9 3 228.9928_212.8 0 606574.0016 261913.4767 353988.5236 0 496785.4722 0 0 1879374.032 0 0 0 0 500692.2095 567682.4091 0 0 0 0 0 0 0 0 0 0 0 1389583.557 0 1371517.419 728012.5246 0 711530.2875 1399310.287 2256762.415 0 604705.1609 0 402468.442 0 0 774793.44 0 0 1691016.466 713816.9979 0 234122.0163 0 570435.0004 164456.6388 0 200722.7553 1178776.656 0 1067652.834 0 1099314.616 0 0 335188.2232 0 0 0 0 399710.2154 304376.7631 1328263.215 1435624.625 0 0 0 412924.005 1405804.577 0 0 0 1291549.892 1322643.113 0 0 0 2054292.675 1283223.878 1777813.402 1321745.761 329094.4608 0 0 0 1114939.12 0 0 1947029.524 1776764.882 0 0 366071.0682 0 0 0 1941659.739 1962828.387 0 0 0 0 1955247.951 0 0 1066490.075 1830235.777 0 1856827.829 244142.3913 0 0 0 0 0 899708.2265 1097954.487 1595476.085 0 993634.1728 0 0 0 898423.4362 0 0 411590.1205 630239.3358 985866.8897 0 145645.0781 0 0 1663819.679 1381384.939 0 1206724.425 1697753.168 0 0 0 0 0 0 448305.087 1912111.023 896672.4735 1211667.244 1708946.323 1299047.722 1261305.281 1286234.45 487868.7052 1420545.583 0 1238834.223 0 0 871920.879 0 0 0 122091.2522 1870446.11 0 0 0 139991.2332 292183.1722 0 756351.329 155467.076 1813068.588 0 728221.4476 1184859.791 1049813.976 1665226.801 901731.6712 1609428.689 1762719.421 1371798.126 549228.516 0 654378.7115 0 0 228.9928_212.8 C13844 DCEBIO;56-Dichloro-1-ethyl-13-dihydro-2H-benzimidazol-2-one M-H Unique NA 228.9928 212.8 3 228.9944_37.6 0 846165.2099 169653.4162 0 0 0 1082904.385 361284.5245 764937.9302 891722.0277 4838617.751 1105274.82 1381879.715 470478.3531 1537405.433 1696440.99 243700.3757 104619.9934 0 545857.1518 657448.6661 2803639.986 4853225.822 2955863.802 0 0 368939.0699 0 1524229.417 421993.2466 1416610.02 295362.1886 2498606.856 883541.6187 430397.9821 482854.021 2158650.69 1533278.894 433874.0537 1080698.443 1262696.253 789276.7503 0 798209.9165 0 0 0 0 370029.8964 0 0 0 0 0 2902372.106 0 995593.0838 1137991.658 0 3242594.304 579937.534 2721209.729 2094119.912 13756849.32 968378.162 1122349.735 0 1056715.363 1059982.695 1031587.326 1128371.554 1523819.492 770242.3428 738290.2257 0 848479.4229 979276.5247 853559.296 786424.2425 1346680.147 872159.7044 981671.9202 1287209.957 1025847.22 1044799.686 1003228.47 960483.5066 0 919085.8068 822300.2391 692028.3758 0 635796.8771 747638.4986 797005.7203 823681.6698 1086715.757 2058448.617 1484443.84 2258950.619 0 801071.2729 2469621.771 3500694.891 0 0 0 2657574.547 1181451.369 3910374.822 4053861.919 849014.0606 0 2932714.27 0 735956.7856 1062052.106 1941139.428 0 0 0 773290.2927 0 1388903.193 3004966.056 554883.5276 523816.5777 0 0 1938315.559 4105166.838 652140.0268 352289.2555 1872149.444 2209594.432 0 554609.6357 412502.2508 2347987.434 0 642126.1313 936157.0673 1422332.643 1795461.196 1764312.225 0 0 0 0 0 0 9412117.655 0 0 3823931.457 5395286.016 3511835.251 464453.3622 735548.4388 2090772.523 0 7046328.837 3991538.261 1235527.127 716782.6023 0 1451317.579 0 0 5748677.217 8034411.595 0 137771.0787 0 5030368.937 4400301.27 1909704.331 0 1686174.913 2200624.8 0 4212573.157 3022846.509 446575.7886 525666.5762 0 0 0 0 894409.5454 0 228.9944_37.6 C13844 DCEBIO;56-Dichloro-1-ethyl-13-dihydro-2H-benzimidazol-2-one M-H Unique NA 228.9944 37.6 3 229.0107_20.7 315650.3165 1763733.32 1039271.732 2190044.4 352945.3423 349192.0519 1308652.309 0 4522984.486 53254.28561 126258.2025 302114.9869 138139.9846 100669.5197 10210.10845 114657.9517 92739.95111 49725.33611 65419.2567 384630.7392 132115.6564 172038.1237 103391.7259 168273.7819 315499.4666 300401.4862 485028.8415 134642.5312 0 102656.2633 101186.4433 63460.41759 298358.6574 257615.9089 120527.2858 975900.938 103977.4436 153839.9834 0 212529.7318 52622.56691 320535.2579 147732.218 116090.1974 296452.5881 281566.2397 0 687462.5693 3288102.471 0 716869.4584 1715547.186 0 0 0 0 0 0 0 101760.782 0 0 183524.0295 15546.11284 397639.833 0 816685.4823 24850.74141 836856.9541 357335.4574 38808.95573 0 2129467.957 3664730.399 55017.25081 438459.5785 0 0 0 591706.6499 18925.68414 0 838812.4773 176812.3551 64708.83055 123755.544 0 18546.14989 0 16242.03159 0 15396.07921 61305.10129 61120.73792 997227.6566 627942.7405 171729.8597 165167.6572 520212.2234 788808.8069 342749.4278 0 229379.824 299775.4969 287454.2646 217123.0032 414668.3535 0 391875.3246 5293933.584 254313.4713 0 243490.7385 625874.8022 125440.7857 112507.2447 0 0 147038.4751 137730.2115 0 0 173667.3166 113474.6153 286129.3036 432035.7761 327657.1692 824259.0993 1047949.406 671814.8572 0 179532.4915 314068.4671 0 577138.4355 0 822550.4639 1105304.141 0 0 0 0 152628.171 357692.635 199920.3356 89439.39761 1306436.826 1339626.794 0 717280.4188 16104.06623 0 1187342.993 0 153912.4592 0 0 487355.7661 144617.9861 364637.9014 130274.9913 266782.5659 231663.7093 185318.5771 0 399492.5799 0 0 0 135824.0271 41041.05738 111721.6575 11934.51947 185033.3553 483365.8993 465567.5451 294340.6185 96201.19229 401161.1756 37782.21293 474291.8984 84686.45747 108038.0561 3514855.933 221760.2668 68418.13502 16989.19247 1878377.301 571141.026 247050.7905 592786.7979 229.0107_20.7 C00117;C00117;C00117;C00117;C00117;C00117;C00117;C00117;C00117;C00117;C00117;C00117;C00117;C00117;C00117 Demeton-S-methyl;D-Arabinose 5-phosphate;D-Xylulose 5-phosphate;alpha-D-Ribose 5-phosphate;D-Ribose 5-phosphate;Ribose 5-phosphate;alpha-D-Xylose 1-phosphate;beta-L-Arabinose 1-phosphate;D-Ribulose 5-phosphate;L-Arabinose 1-phosphate;L-Xylulose 5-phosphate;L-Ribulose 5-phosphate;L-Xylulose 1-phosphate;D-Xylose-5-phosphate;alpha-L-Arabinose 1-phosphate;alpha-D-Ribose 1-phosphate;Ribose 1-phosphate;D-Ribose 1-phosphate M-H;M-H;M-H;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;InChIKey=KTVPXOYAKDPRHY-OWMBCFKOSA-N;InChIKey=KTVPXOYAKDPRHY-OWMBCFKOSA-N;InChIKey=KTVPXOYAKDPRHY-OWMBCFKOSA-N;InChIKey=KTVPXOYAKDPRHY-OWMBCFKOSA-N;InChIKey=KTVPXOYAKDPRHY-OWMBCFKOSA-N;InChIKey=KTVPXOYAKDPRHY-OWMBCFKOSA-N;InChIKey=KTVPXOYAKDPRHY-OWMBCFKOSA-N;InChIKey=KTVPXOYAKDPRHY-OWMBCFKOSA-N;InChIKey=KTVPXOYAKDPRHY-OWMBCFKOSA-N;InChIKey=KTVPXOYAKDPRHY-OWMBCFKOSA-N;InChIKey=KTVPXOYAKDPRHY-OWMBCFKOSA-N;InChIKey=KTVPXOYAKDPRHY-OWMBCFKOSA-N;InChIKey=KTVPXOYAKDPRHY-OWMBCFKOSA-N;InChIKey=KTVPXOYAKDPRHY-OWMBCFKOSA-N 229.0107 20.7 1;1;1;1;1;1;1;1;1;1;1;1;1;1;1 229.0164_36.8 2084666.088 2755352.995 2603013.332 2690661.929 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 714989.8578 0 0 0 0 0 0 0 0 0 0 0 0 0 1877272.977 2253132.442 3224554.662 2161635.125 2885664.483 2791521.938 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 2112611.524 2669006.495 1845814 2241247.349 2130608.844 2291182.939 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 1967588.045 2102617.361 2270112.068 1837541.633 2255162.62 2366805.418 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 0 0 0 0 0 0 0 0 0 0 2373550.021 2265640.356 2320138.262 2389996.921 229.0164_36.8 C17210;C17212 2-(2-Methylthio)ethylmalic acid;2-(2-Methylthio)ethylmalate;3-(2-Methylthio)ethylmalic acid;3-(2-Methylthio)ethylmalate M+Na-2H;M+Na-2H Multiple NA;NA 229.0164 36.8 4;4 229.0367_279.3 1203671.754 484719.5169 572898.9948 407853.1486 591265.1196 1168365.471 470557.0177 613564.735 620919.9351 304659.0509 512434.041 610023.4743 688292.9164 387781.7651 632212.6955 318594.1484 0 623267.2094 451203.9591 448825.1435 474054.019 534493.5364 679944.6779 494732.0615 584220.7528 566786.6191 293191.2877 390509.5686 664112.7852 344031.6026 546329.6191 502762.0902 581901.9672 439300.2154 421805.5429 490877.6783 573413.8283 333595.5413 584432.384 667955.9765 645875.1144 926682.6931 371936.6456 479812.8283 733783.4399 419918.6681 481479.4236 410469.5405 425597.6069 1576050.431 860576.4982 389974.2021 646565.4761 558070.9783 524298.6371 337056.542 516842.1992 512483.8358 591298.3884 535827.5848 551008.5842 490320.7708 616680.0207 476652.9865 380008.4034 321391.4006 263508.2094 340484.6146 260750.2645 455640.9347 573168.7545 487504.2078 587694.0997 550567.5012 467783.5631 290536.9376 444238.2692 500257.6223 465585.023 444985.4689 526702.7024 542776.723 448031.4384 523722.5878 558651.7316 462185.5357 531633.135 449757.4155 598969.0357 531646.523 499873.71 725466.8703 519257.1197 636265.699 433561.8166 952506.3054 383905.4208 365066.3824 585357.0206 808870.118 740001.1083 509376.3675 524117.975 452516.3506 383220.1988 434695.7599 396232.4281 717593.1201 726041.2257 466663.7924 284478.8913 472053.1767 531954.6649 491214.3368 434847.9977 413318.9367 380807.3931 493046.1196 445574.195 475349.2906 661448.0188 637011.6528 1135504.647 595810.7778 0 310883.6708 500540.2744 496925.7206 520608.8377 0 1080274.616 440072.0013 529881.3825 480685.8297 471905.8675 528426.9086 563402.1864 574734.0494 516883.1174 537942.5959 477291.966 511949.3515 1073667.602 402507.8586 411849.4033 496462.9587 1441036.139 944193.8504 816769.3586 468702.8775 626583.7927 501328.6764 410397.0667 433661.0758 368378.1322 287529.8603 539624.8371 438962.0879 402675.6158 459379.2352 610397.1642 518714.1391 457585.5674 413616.5311 512284.0818 524511.0677 554488.1347 297591.9065 557264.3203 401290.4802 436989.0681 455209.9297 454224.0112 560610.9427 432719.219 551661.6774 637675.2276 558964.6896 615540.8552 328672.2914 591402.4127 357606.071 457743.3321 772500.9094 332558.5963 500291.3032 610226.2401 914318.5098 470513.8448 823434.2147 513855.5187 229.0367_279.3 C00647 Pyridoxamine phosphate;Pyridoxamine 5-phosphate;Pyridoxamine 5-phosphate M-H2O-H Unique InChIKey=ZMJGSOSNSPKHNH-UHFFFAOYSA-N 229.0367 279.3 4 229.0494_40.6 0 0 373628.9472 451157.5581 395830.3086 913423.751 394034.9322 0 792486.4996 1544800.663 0 484225.8658 0 555509.7573 308477.5995 0 0 0 582123.0699 281905.2331 0 635643.8535 0 441239.3406 813165.7435 563414.5032 0 0 0 0 0 774809.407 0 0 540591.2717 0 0 0 1030145.536 0 0 0 160635.8626 534685.6379 760692.7841 245272.0485 403678.6112 0 0 0 0 446904.8363 360515.5205 211427.9975 517136.3951 383649.2 484191.8524 462681.9146 0 427621.2408 722208.4233 529389.3374 1497463.993 575807.0184 270001.5299 260195.7273 353208.7769 407367.4864 901705.8178 314496.137 584123.4696 409043.1473 436553.2256 302203.0838 1088092.54 893946.983 0 258159.4432 707045.3792 597975.9745 443791.9307 379034.9472 0 0 733514.4485 0 0 1104991.974 564425.6447 1131655.6 238512.9753 373993.7195 286424.1312 669340.3851 526874.9089 421273.2226 260784.4578 157427.0471 394585.6643 0 483903.5589 508699.192 0 0 0 683648.7471 540538.9702 828787.4464 405898.7732 719627.628 0 0 567352.6406 0 0 0 0 0 615628.8413 0 361774.0792 256288.5974 1001456.457 0 0 0 546720.918 0 0 0 0 0 0 0 0 640655.845 220007.9728 1087346.321 0 0 612861.7608 534860.7722 192439.6901 0 361215.9041 0 330973.8043 371042.4957 285858.8179 300530.4509 0 360249.811 903338.0613 411413.8536 541446.3309 439986.7734 0 624823.6992 0 0 888709.0353 662484.3105 459429.6795 306096.1525 687786.8925 549827.088 595272.3856 466780.1734 451066.5922 0 0 517946.4959 371609.7817 0 548907.8309 265732.062 337243.1629 845179.9133 566089.7154 343664.4248 1069786.854 452753.773 1091944.497 807108.1942 0 503059.6904 361989.7162 324484.7132 380400.5067 210330.4027 400401.579 229.0494_40.6 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-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA;NA;NA 229.0494 40.6 3;3;3;3;3;3;3 229.0648_114.6 0 0 0 0 372640.6371 524110.1454 302369.3757 0 186293.9216 0 0 0 0 482449.0604 0 0 0 142358.3526 0 0 0 379566.1493 0 0 584826.729 367470.9765 0 0 0 0 417864.6042 139157.2931 0 0 280668.9413 0 0 0 0 0 0 0 0 0 706152.7777 220836.9784 0 0 219393.2583 0 212097.1643 182627.45 273773.521 197447.8297 288173.3371 0 212318.5899 306260.0553 0 0 286635.4866 0 259343.124 116117.2566 1073932.211 165211.7468 1036264.67 0 143463.628 185880.3122 196162.1929 0 228106.5662 166191.1611 233236.4664 0 0 0 0 187351.9216 206064.7682 256840.6831 0 0 0 0 0 207083.3674 264109.4757 229793.485 228756.3301 0 155534.3289 200574.1185 139750.3955 199185.6474 198450.8793 162333.4107 242693.1345 0 444992.5044 134241.4999 0 0 0 552165.9858 0 0 170011.0674 0 0 0 0 0 0 0 0 0 310580.4626 0 0 612525.4408 0 0 0 0 402048.7194 0 0 0 0 0 0 0 0 472385.4252 429977.5325 746263.4564 0 0 0 0 0 0 313789.5759 0 176183.7134 0 649119.2624 508606.5013 0 281176.8501 369282.778 385619.8632 0 0 0 0 0 0 0 0 0 0 0 0 0 451520.9723 410933.485 0 0 0 210798.4298 0 0 0 0 0 0 426021.0792 106806.9262 196370.1527 303637.4613 0 0 566196.0584 107813.4711 0 0 0 0 229.0648_114.6 C11732 Diethyl phenyl phosphate;Phosphoric acid diethyl phenyl ester M-H Unique NA 229.0648 114.6 3 229.0691_20.9 0 758723.3801 0 0 0 0 0 5663170.386 3190246.977 1709329.223 3290829.965 6847269.062 27217677.88 0 5768361.702 9355423.474 14642356.14 4328712.707 2997438.988 3707135.916 4283752.225 0 2221893.948 3090145.188 90650.54509 0 2389856.687 9644109.479 3376508.94 3601664.28 1769704.518 1114946.753 7907460.514 5265700.264 0 2212442.006 5025526.304 2434546.463 0 1984609.459 1728278.9 4490145.358 3008222.703 1384902.681 0 0 0 0 1546959.474 3814385.909 0 0 0 0 0 4663057.413 0 0 0 7970335.48 4728376.811 0 0 245982.1444 7376376.393 0 2019835.569 8787101.206 0 5487683.581 4212113.154 0 0 0 0 7084125.012 9110839.565 6659487.454 4358907.497 3157057.463 0 0 8209686.326 6257398.496 4905178.054 18582868.52 4171819.467 0 0 5125734.037 5194077.444 5255984.57 0 0 0 0 0 510413.5052 426586.7786 501840.7593 0 474701.0311 2133487.929 2414256.692 7891123.051 0 1300491.541 465511.4557 0 1086237.309 7031992.31 3182223.423 1687915.393 4480703.007 2892862.847 2291909.808 2691329.373 2101709.353 1385372.598 2194024.057 449426.0916 442429.1727 2361893.169 4130143.353 22190021.74 6370401.369 1332235.59 2838924.27 9196318.193 21991383.55 1808786.42 7701919.984 6051764.32 1981628.817 5961870.557 2147339.282 824186.7728 846673.4829 855293.7664 574675.6036 554736.6006 0 526186.5897 468048.0836 1243803.512 672847.1847 0 0 0 0 5794589.942 0 0 0 3060967.745 1321368.03 2347268.006 11104158.36 11264548.33 3682891.495 3428367.448 5100203.592 10244253.74 6424378.486 3318756.794 2527686.549 1798514.171 0 0 4756326.304 18791185.34 6782519.007 1151060.201 5747120.611 8512255.962 3582835.768 5159301.439 3823834.257 6733688.181 1768085.602 8354396.132 3103832.224 3120917.405 3621216.842 3910846.277 0 0 0 0 0 0 229.0691_20.9 C06624;C13684 Oxytetracycline;Oxytetracycline anhydrous;Clindamycin hydrochloride M-2H;M-2H Multiple InChIKey=JLGOGFIHBRJQHY-PXOLEDIWSA-N;NA 229.0691 20.9 4;4 229.0704_129.6 0 266008.8602 313317.1993 413584.9464 496805.9218 498856.3003 342211.3807 0 0 151319.4288 177562.591 0 0 72678.95184 0 0 0 0 0 0 0 348208.326 0 0 376413.5578 283655.2211 0 0 0 0 0 0 0 0 233354.3667 0 0 0 334759.7917 0 224931.3797 0 0 0 269512.1303 324796.6554 335818.0967 247188.902 291402.9253 402675.6396 266293.7141 404615.3078 314897.6048 287463.2497 333897.8988 319478.6686 220127.0092 471064.4713 265744.8189 0 0 225619.5382 370042.0632 638575.0638 423321.3185 254791.3027 563736.3882 0 363749.9291 0 378932.9951 337316.4624 273978.8974 455156.9157 403580.2761 0 0 0 278292.0172 0 0 186444.9064 0 0 0 0 0 336716.8399 167470.1387 208620.0454 0 279113.4089 316629.8114 507637.2162 270523.5891 258420.2545 291716.2121 354965.6991 427647.1592 321992.9538 252877.7783 423451.9168 0 222972.0239 0 474728.0626 0 482558.0523 224933.9299 147385.3938 0 0 0 0 0 199708.1892 188952.1104 145797.2665 327005.2537 0 81301.24896 269489.3201 157872.6355 0 0 0 278096.6036 0 0 0 0 0 0 411763.4659 0 0 59964.74314 0 243610.7633 497419.9917 488447.5738 87746.59773 339815.7323 349610.0484 421007.6599 297080.0424 319286.0456 242311.2011 624606.8141 487813.9397 0 389957.7267 181680.7412 401530.8512 0 151565.2429 0 0 0 0 0 0 0 0 0 0 0 287364.1701 304598.8676 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 78629.30949 253788.2283 275391.7395 240975.2608 273042.5384 402150.7727 229.0704_129.6 C10715;C13684 Paeonolide;Clindamycin hydrochloride M-2H;M-2H Multiple NA;NA 229.0704 129.6 4;4 229.0816_20.3 0 1588897.164 3061326.824 537154.099 192331.6066 228273.5645 0 0 266333.0421 70604.88896 0 268424.4974 1621340.87 21498.02326 0 0 0 0 0 0 0 33217.80475 0 37756.07702 112250.1809 199060.9921 0 0 0 0 112379.6511 0 165268.9214 0 9059.000577 272389.5232 0 72330.76119 0 0 20076.74678 0 0 0 164295.6801 209834.6188 1731374.552 1765038.515 439086.8734 251403.2684 0 1642088.227 0 0 36618.88892 0 0 35770.88641 79522.83143 192563.3272 0 0 77659.08529 68176.56964 0 861472.142 0 53158.79522 95702.52952 89896.66952 0 50775.01208 36102.01685 944694.282 110332.6004 98919.47958 0 0 0 82282.25179 56554.95925 0 0 212772.5702 0 2725920.895 98510.61063 0 93962.01771 90268.15278 0 0 79840.90655 106649.4171 1945418.549 1046017.824 739822.2547 204694.9792 1506683.397 0 0 0 184939.294 150051.288 580439.0047 0 167350.3152 0 0 3553737.036 0 0 240128.5989 0 0 0 0 209025.153 173124.5505 169110.0173 0 0 0 0 0 0 149556.3823 0 0 0 241462.6441 0 0 0 0 0 167972.8845 166917.175 0 0 189632.8008 0 0 0 382528.9835 0 1392872.156 1758511.679 0 0 0 0 0 0 0 0 0 155970.1673 0 150130.7862 120512.3908 146884.8701 0 0 0 0 0 0 0 0 0 0 40808.13444 0 334838.1141 390983.2399 0 0 208820.9139 121384.7255 741127.8828 126227.9834 0 74340.68201 160796.5323 39966.81605 64942.72903 1111618.141 1956461.879 864910.7983 0 229.0816_20.3 C07701;C09055 Benazepril hydrochloride;6-Acetylpicropolin M-2H;M-2H Multiple NA;NA 229.0816 20.3 4;4 229.0858_58.7 9124764.538 1672457.857 10614940.48 10481772.77 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 10093056.71 10288999.71 1405180.028 2986059.417 12119215.1 12113031.57 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1489706.048 1216884.895 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10730799.74 10632398.6 2762714.275 2219820.995 10696599.43 10707571.81 173933.4618 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9687565.215 9578551.726 2008525.24 1646306.855 10078735.12 10194639.96 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 10441803.57 10190742.85 1483133.802 9800299.03 229.0858_58.7 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 229.0858 58.7 2;2;2;2;2;2;2;2;2;2 229.1069_137.7 511385.6671 554718.3734 72791.67676 427064.2131 318834.6252 440973.0109 443887.694 0 363866.3105 253857.3514 114799.7503 169171.5236 376664.804 414309.4444 263881.8484 0 0 0 0 164396.3098 293519.4717 191772.9749 288828.3324 111162.7634 356385.8326 307004.9823 467350.2947 0 252974.5697 312488.2318 272380.4249 241109.0264 110962.3962 0 151388.3973 177930.7616 0 138718.9305 327995.6715 234461.0083 354219.8416 0 0 75505.68583 169726.4457 401516.9343 213833.9257 190650.8572 273617.608 267527.529 169053.0128 231764.493 286911.1486 415308.2997 278717.6888 320215.7551 203517.3482 253627.7467 124307.0534 265719.5916 228045.5314 316696.1167 623082.1202 554220.978 400833.3833 274591.5988 150516.5987 270116.4482 456091.6076 245381.1123 234808.1696 155457.5982 216596.3491 242711.9417 242915.1797 295461.8244 235614.2708 359359.7839 197108.0113 369130.2138 371161.9413 280570.9714 253931.1356 309175.0061 323562.4944 0 153983.3887 238779.3029 302448.2527 323867.5145 192250.1992 158028.2488 486259.2374 254799.872 133391.4328 166618.0716 364840.6852 399979.3859 132465.1596 205379.839 246392.145 231376.1559 331444.8636 200426.2691 0 225455.0519 329045.8784 153210.4747 169144.0524 298156.1822 0 370409.4038 274076.6842 210025.7317 194610.819 174269.5501 277799.2254 139608.6479 407915.279 326209.8699 316614.5694 389499.1534 174839.121 0 0 0 263523.7745 184621.3971 0 0 597677.3153 0 0 266166.4042 0 143999.6906 413167.2413 364432.9114 303304.4115 460764.0302 271322.6376 188034.9805 140556.6521 223630.7602 364236.6512 366733.8327 267458.589 323069.4846 173092.6074 195193.3991 0 132991.3264 279429.5751 260848.358 280009.0602 289015.7251 203311.1612 179820.6822 0 260814.1854 201157.6636 465495.2442 0 0 260055.5528 520164.0104 297587.4656 456144.7817 343445.0758 181764.1734 0 189751.251 218279.1912 0 0 0 0 135429.803 325826.6988 489375.0842 372467.3802 155623.5544 249270.668 178470.7594 431387.844 350212.9151 432541.2224 293710.0102 263850.5797 209472.1773 201466.6671 229.1069_137.7 - - - - - 229.1069 137.7 4 229.1219_97.9 0 137926.5099 90856.0098 81609.59253 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 71727.72404 68694.69995 76111.96399 67423.94036 108038.612 94123.03827 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94148.24679 69824.81914 29926.95662 52916.39234 75838.98785 72431.03523 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 66210.28346 55119.1259 109224.3015 0 92946.45962 92226.35379 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 73065.56539 85419.28717 55134.41729 65784.86402 229.1219_97.9 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 229.1219 97.9 3;3;3;3;3;3;3;3;3 229.1433_191.1 600048.235 365841.7727 370499.498 431980.2375 941953.6646 388254.611 602403.6731 257355.8306 432760.6971 402247.6756 497130.783 340924.6741 620632.3427 339795.8195 299721.1392 687698.3747 368145.603 570386.9982 523614.6303 393611.8696 251411.8557 644091.7376 416335.04 336732.6184 533900.8547 387321.2143 297773.7622 470506.6861 365778.6776 211766.1539 344231.683 514116.7524 493460.2911 309909.2918 387897.3005 355132.0564 299577.1177 517858.5693 244337.9976 253168.9186 224187.3262 327633.886 370490.5824 446331.2984 613980.9477 279224.4732 402774.7259 369556.4998 274617.8413 361796.3263 515188.7314 461133.104 260702.5162 545334.0924 523358.4982 365055.6182 433562.8541 271324.1813 145985.8611 460921.7392 474981.3379 335633.8394 1217018.847 765497.0695 379764.0032 442361.3727 435272.8053 542066.4528 411658.0488 487823.1682 369510.9743 218956.1331 264496.0634 269441.5989 149582.0678 654430.3806 475674.8682 311968.6626 496295.791 465064.222 279315.9743 328695.1974 662155.7137 455042.9264 240793.8226 463777.3343 345674.8357 520447.4741 458734.9651 334099.1908 196260.6299 582179.016 216320.5845 484198.9131 433824.6393 370601.1892 547904.5287 438153.8696 380313.2574 411220.5236 638683.9965 480586.4062 552577.5203 607815.9129 673362.1178 554803.152 540951.1838 427382.397 540784.8134 511652.2684 451620.8535 434636.7683 340519.3242 257847.5415 147439.1703 671615.695 353698.3474 250090.6383 337330.2991 271762.6371 306601.5312 523750.0396 342174.3209 511558.0437 439031.1236 474196.85 506677.3271 173306.8128 371295.3599 335591.9617 546415.9071 168218.3665 357178.132 298050.0928 217129.3974 638939.9271 404514.7082 203566.0119 661158.9269 575802.2058 390020.2704 327420.8429 493279.0681 375590.5149 415588.1352 285310.6616 369318.3318 492144.5943 736995.6463 497016.4302 566377.4437 416476.0932 445320.3716 362139.3736 513479.1756 489999.8665 335557.069 340476.8533 771417.3368 133433.6277 431720.8797 324895.0282 255065.7305 302999.4158 221129.4736 559848.7636 540954.3001 226779.6833 740254.0365 345876.8214 512382.6625 377234.0151 351381.436 460649.8552 405853.2511 301274.3239 323135.9875 331763.1968 600006.0609 395273.4575 490564.0475 449712.7236 327318.3466 428641.3334 488324.473 563191.851 432340.7088 454787.9027 534731.1597 460428.6627 340287.8597 229.1433_191.1 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 229.1433 191.1 3;3;3 229.1797_123.6 427285.5167 697598.4405 618851.974 572707.5058 313423.2594 445988.8173 619097.4874 409796.3806 561255.7839 456288.7242 393601.6281 202474.9194 391642.5714 363116.0172 471170.4463 433842.5102 318034.7927 323192.1271 308024.2964 535838.9361 412266.4702 574416.3875 523417.5919 707264.3634 445862.176 509537.1524 416287.1399 466946.0238 606763.1606 427088.9506 649195.4047 665768.7216 548917.9608 486163.6594 510557.6644 736207.358 465022.7064 490886.2953 771481.2563 508102.1424 704488.3533 627834.5774 614607.1569 665032.1816 467877.5761 315405.2359 586229.7754 550734.8374 508489.4475 587919.3646 293539.4653 442026.6369 416128.295 309327.6651 531855.7316 399544.7875 576829.527 473340.0128 495496.9107 445269.1495 493516.3695 562595.8785 1514626.63 501258.2139 367542.1269 516742.7163 577356.9302 514995.9137 464940.338 369377.3271 539464.4372 391505.2111 512839.3906 587211.6411 435795.9584 538299.2694 545990.1361 567147.2728 566475.3422 469624.6 344984.7279 620327.4071 504209.2312 514627.6805 501258.4851 535352.8619 561872.4278 541333.8034 474174.6385 566710.4366 587528.8965 519306.7904 488015.6495 551433.9128 431208.2289 438424.2971 404092.1144 463832.7213 312213.9089 265001.4209 209165.1573 423804.6719 491591.8272 548233.4856 499059.3786 565834.0273 593784.7567 419215.4343 558752.9646 409945.4699 532402.219 386891.9443 441125.3425 554754.8061 486776.7477 898252.2655 600995.8497 655985.2961 297039.9971 627737.7665 494451.411 421836.9296 680365.0577 563058.0087 534623.5382 465998.2103 579431.7281 619664.0078 587339.4372 412977.947 739747.7958 704864.764 750572.3595 631179.4245 625947.6 495752.0731 723640.2601 568909.3676 724558.3957 580430.1872 552802.5522 453902.8806 456131.0435 332172.2835 576037.976 456260.1573 257722.3484 338742.2938 290063.9211 427667.6666 349274.9751 421275.4358 744960.6702 508948.9952 577873.6121 564943.2703 584792.1414 584917.5347 480987.3563 260204.0754 514237.4121 646406.5074 649002.5013 601128.9414 686544.0091 621262.5082 554619.519 248434.0629 543939.015 654259.3049 591170.5967 593472.8877 515033.571 533710.8098 641061.3986 668951.1572 589263.9126 614233.0676 671121.697 712399.3944 459422.5401 746663.5461 554181.349 569439.0604 544798.7536 526802.8771 543016.7564 448015.9915 243100.787 493046.6564 830428.721 229.1797_123.6 - - - - - 229.1797 123.6 4 229.1798_185.2 773766.1381 365945.3982 1212753.477 325933.8012 301102.9431 504810.414 226871.5474 220503.1595 959371.3388 317149.7806 280450.9433 234152.7116 657263.1947 401479.7241 0 203886.7475 895745.1991 427564.6714 260432.4636 499559.3202 293119.7264 177951.816 367729.3994 386962.1847 492837.7475 209385.5293 367107.2115 304537.6581 322748.3931 414440.9841 504596.7223 194668.3285 300262.2069 582129.5456 393405.8504 302543.7426 578447.1425 300641.0238 385622.2951 296068.2391 567477.6395 312703.8078 622338.9152 557899.8301 412239.8525 265615.5646 433174.0764 580098.396 0 406996.8504 346382.6198 447146.4553 448670.1867 442627.8753 370349.9352 391286.2168 368447.7145 341214.577 310786.5323 313433.8779 349651.7692 820603.5177 2108581.831 449920.8651 298827.518 323622.5189 297551.2604 281729.9915 353248.0415 296775.9812 352440.3203 327879.2758 335791.7819 285985.9165 350097.014 305585.8397 303247.7324 346698.7207 328739.8191 385415.2653 332623.0777 324895.6571 379922.5952 270660.0111 315480.4236 292646.7045 361612.8631 264223.4053 412803.7497 325804.8632 333663.7154 398578.7907 281965.1955 348781.6597 321169.617 411982.7191 398341.9229 418525.1433 683932.4072 595578.4065 455104.6462 654305.9324 245671.793 663456.5287 346571.6574 335348.3317 355835.7962 413840.9371 367431.6107 231965.8843 760822.0941 389040.0173 316296.9478 232990.9527 448982.3319 514788.304 631450.8757 298142.897 531338.2777 176930.2266 534476.3367 211771.5449 513297.7694 639577.8519 193451.5251 287451.3672 186653.4593 439048.5242 563841.5479 704680.5558 202540.1364 171432.9752 235687.0071 269135.1129 297958.6802 362566.6634 372802.8647 518113.766 746586.4171 242538.9476 273780.5061 427539.0252 629831.1576 698355.1975 940430.9318 372136.6457 251386.1873 338488.9352 1026880.115 357315.541 390998.8278 816552.7722 1816207.707 439830.1264 523145.5749 198267.1487 470893.8085 682711.01 322506.4605 202472.4702 451044.5805 448517.8695 181302.3716 295940.0236 202886.9346 326815.3487 390898.0281 311959.2605 812520.7866 284118.0046 338919.0137 413186.2121 131584.8268 189673.09 261573.671 229518.1995 240488.3627 578454.5351 0 391318.2243 337092.7614 197451.6599 303513.4365 406560.711 399378.6379 499812.6323 459920.4829 771415.8792 628627.4571 421503.9612 721516.1044 229.1798_185.2 - - - - - 229.1798 185.2 4 229.2066_220.5 4981151.189 3931572.252 5062978.755 4884128.949 333781.1849 308847.7371 421215.9693 173392.6846 250800.7186 180314.5564 180377.1708 242124.8985 287448.0268 188553.3181 218052.3986 157299.7924 270704.3922 214222.485 199090.674 241127.7892 164182.1575 150038.014 135276.6714 428953.319 290973.0679 328392.1233 185086.419 180204.9812 145442.068 198244.3859 179868.5531 205274.8389 192213.0299 208549.174 279245.5417 193765.9661 339553.6354 168596.7205 169755.0867 191009.4421 244955.9634 255133.7835 184965.1657 270969.261 338614.4195 359144.237 4583621.369 4597158.749 3147991.421 2460027.646 5466099.506 5467854.083 337241.618 383352.6211 543740.7459 311096.4403 301552.5671 264371.3352 286580.9644 287095.4824 270643.1587 344789.4619 658658.8418 310085.1872 216221.2288 241152.0336 1153470.192 790402.3065 200880.5326 235399.4701 254494.7247 196628.4488 430883.8833 419999.1812 262226.3249 238889.6563 196546.2524 360217.4918 213852.1543 274733.6159 241240.5528 339006.0747 211517.0648 292917.5967 195972.063 278640.3166 237814.7801 366447.0316 216378.9037 227268.743 192889.6975 364886.4852 395091.6917 348101.029 5889737.85 5614954.841 2143120.555 2773297.079 5065310.253 4997735.785 204414.5191 205776.9283 275472.309 253461.2503 277405.4635 228789.3602 309891.7068 239362.627 240696.5456 292876.3042 200918.1204 164959.7653 233479.5601 190328.9735 342089.7751 395088.754 236723.2803 206609.6934 261575.4549 328149.4847 309276.1239 241276.1651 249925.6186 297394.6266 511817.3772 334157.2562 251790.5826 782555.221 454517.2581 332347.4051 194597.8868 371224.8748 287507.4685 292283.6071 371699.4061 588651.7447 334069.4492 436253.4085 330851.4172 410301.3114 255931.0548 258427.9487 5772004.562 5660728.845 3494489.346 2461658.987 4327707.579 4102511.757 164569.0299 156465.5344 175031.3433 114596.686 405900.2206 162555.4873 107788.4795 172651.917 131157.7362 211254.5019 524409.7037 161844.3283 110978.0526 167229.5413 390002.3557 1263953.839 251677.3835 351254.1605 188006.5308 190646.7717 186327.4525 0 102403.6044 0 78832.65557 151277.9594 100283.9791 116727.1222 83138.1232 556441.9235 96088.4793 100633.6463 126100.0617 132453.0252 72028.84101 441431.8152 381152.5656 244353.9668 105938.1149 5035606.662 4781345.217 2988500.386 5311249.498 229.2066_220.5 - - - - - 229.2066 220.5 4 229.9006_32.1 0 0 0 0 0 0 396906.7296 1216938.481 346565.9465 0 1228146.769 665009.3328 2477371.517 1048977.814 1043612.853 1191489.463 925801.9033 1020100.793 1317262.812 0 959859.5333 725403.334 0 0 0 588856.142 0 1505018.837 692179.0662 855913.8954 691836.9373 536937.5937 1477709.791 615427.2198 0 957266.8509 0 277993.5822 0 0 0 1094663.071 770387.6879 518740.8408 0 0 0 0 0 0 0 0 0 0 0 528730.356 533462.9876 384844.7619 0 663117.6869 0 0 0 1782401.91 585774.2772 0 1061542.565 833219.4558 0 0 860542.0275 0 0 0 971341.7061 1252549.838 1077395.481 1156170.087 1091813.615 1077925.634 1315796.506 634884.2074 1543541.397 600389.6937 965432.1938 1035775.298 1492264.765 0 0 889053.3169 730577.2356 1207890.426 0 0 0 0 0 0 0 0 0 0 679431.627 833649.2394 741157.1609 0 799712.4566 0 707476.6781 0 910441.057 0 568603.1101 1074862.819 1267244.316 1213753.802 1041431.248 989636.8517 0 429789.3513 0 0 0 826580.8501 624676.3249 1447489.123 547798.8395 2110732.443 0 1372778.313 0 1353261.171 1166026.782 1099407.45 0 0 0 845519.9539 457139.9123 0 0 0 0 0 0 0 0 0 0 0 658059.4551 0 0 0 0 0 1334957.911 553262.2128 0 0 0 0 751163.6857 0 0 0 0 0 0 1140711.42 1480038.311 0 557744.6866 0 0 0 671235.399 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229.9006_32.1 - - - - - 229.9006 32.1 4 229.905_26 2022910.762 2262371.052 1509796.806 1311409.024 2034584.632 3344756.169 2931033.376 2266529.804 3261270.665 2233163.662 4587689.696 2307322.468 2721931.976 5647894.385 3062610.569 3795691.887 2644436.129 1893703.832 3226608.709 3320523.972 2528321.112 2946365.292 1881396.737 2370690.605 2745255.623 4214515.614 2011925.08 2967658.002 3488848.771 3173832.464 3067727.315 2271914.346 1648850.968 1910618.684 6886991.921 2707386.885 1740137.96 2329834.443 1900330.478 2679346.054 3805802.9 5105131.314 2069278.463 4569881.855 3749313.143 3453039.08 1904212.399 1419609.111 1323489.986 1062797.772 1219568.403 1926124.663 2237158.648 2550303.39 3639677.59 3793636.801 2360324.41 2379556.715 2476417.442 4010995.362 2871234.305 2521952.226 2652059.275 2604809.89 3462459.172 3024797.726 2017134.35 3403629.292 1788785.327 3694583.896 1947377.904 4492749.734 2404961 1833225.117 4820115.515 5711210.839 2669307.155 3012661.154 1869813.742 1949345.533 4111103.097 3425500.68 4741300.454 3201402.013 4194568.685 2270804.776 3409060.445 2549912.712 1982655.75 3066033.958 2451948.229 3862197.845 2855953.324 4605021.425 1316478.422 1274471.058 1340452.533 670807.1468 1239849.513 1211525.721 2203642.5 3417384.331 3304299.641 2170710.693 1875192.372 2340193.266 2699434.684 2566029.84 3258297.944 1788232.318 6743049.398 3627833.027 3124777.764 4033448.169 2476238.417 2410633.437 3918104.907 6035163.132 2138218.097 4085484.632 2295537.936 2419659.569 2111479.887 2373936.31 2939073.941 2834491.904 4610942.703 2145534.766 2960821.236 5529119.612 2347655.95 2398425.656 1638209.343 2827569.009 3561667.288 3964853.766 2350748.671 2731267.106 4845248.92 2533825.39 3387670.678 3006415.955 1453330.349 1147913.69 958949.7723 752787.0332 1458727.894 1527587.647 2612124.448 1975943.083 2393013.344 3618899.231 1766706.94 2533311.332 3799512.116 4535782.227 3634452.725 2830939.55 2196727.475 3830976.317 2686063.602 3696311.581 3444304.484 3074842.244 2703852.2 4804556.171 2720373.778 2133739.956 2092931.164 1886374.548 4147466.873 2743889.543 1958373.76 3331654.124 2543702.409 3468771.983 3892435.194 2190369.313 2305563.777 4699526.801 2227359.435 4375195.56 3812773.066 2095323.074 6678397.239 3471755.476 2230590.295 1291416.628 1204768.697 1051418.973 1960031.536 229.905_26 - - - - - 229.905 26 4 229.9338_152.9 357063.7743 444245.2794 412022.1219 357301.2793 738340.7518 706022.5125 975825.8468 639775.8933 856699.1156 761799.2286 309652.6614 866862.0974 560802.6741 802585.4668 896620.9738 703236.0172 835085.3589 988371.5919 604820.8959 647223.3918 886184.582 706107.3547 407575.219 871763.7972 716740.8252 666114.2184 953245.0483 594512.4324 791504.1145 679201.4644 798412.5059 810208.7669 808033.4548 772559.8293 838517.8786 659963.5559 818259.2038 754248.8023 689480.14 583665.1276 601768.1715 548479.5402 493061.3424 690416.862 574621.0526 498087.7789 358735.8842 339534.6787 174791.0216 311040.8862 0 319281.3903 933041.1065 987603.8059 800149.7012 1005953.931 958071.6883 962699.2773 965383.1467 898236.8009 1035809.083 966594.8018 753261.5524 730725.9437 462958.9882 691466.7751 711323.2921 685982.5383 703265.4366 727663.1795 739615.8244 706353.9259 859267.5917 864828.6365 652869.8458 585749.9602 615333.528 693353.532 751667.3274 738034.8295 662870.3184 637377.0512 737169.9128 421876.6407 716970.7 545902.0529 691630.3137 669044.7246 718718.1734 619866.669 509271.9959 667919.8001 677592.0932 607559.0168 319931.1344 276990.6953 122284.7208 328288.78 224393.0365 0 922160.0219 922651.9966 689349.4967 770539.3316 721697.6869 733717.5639 811150.5775 836304.9089 740802.0007 603530.0095 612428.3913 774883.1297 686513.8559 706890.9424 878254.2414 728394.0574 795840.8313 754359.2989 527157.2863 727788.8436 978298.5857 996360.4219 740471.6142 836089.0337 565334.5294 585498.2855 926757.8655 459967.5269 622210.6313 666920.5361 523528.124 712535.9289 641205.5231 885046.0381 424593.6918 762089.2406 893980.4697 719686.952 786390.2502 663330.8166 778178.9366 680745.4515 273188.8767 409682.1906 0 413564.2808 514511.682 418755.2616 976163.7828 970247.767 827769.155 995898.8629 889832.1433 965585.0019 914745.4195 904095.6491 800627.2797 623569.3809 910314.4636 843211.2211 707428.1634 776911.4046 855319.8087 846497.9338 752761.5179 823585.4849 681309.7481 840545.9187 749565.3083 342334.5634 280579.0841 584941.3377 747570.5371 457231.2326 366179.9691 285027.8714 564858.7118 639614.6894 836976.2573 600739.697 636737.7644 608368.881 480285.9969 470955.0836 605084.1869 628038.0183 475417.6651 0 480991.1817 388640.7432 348886.7931 229.9338_152.9 - - - - - 229.9338 152.9 4 229.9647_175.9 426576.8956 0 0 0 186109.8508 227629.2958 417996.7393 443570.1714 417013.8626 0 310428.7148 0 452767.6437 328313.3712 427916.1551 279627.8641 429691.5741 468482.2337 373466.6784 438534.7815 423613.5809 320454.3112 301814.5298 447012.0048 359112.2451 334486.2491 471790.4942 324305.9001 310793.8518 0 394324.9569 383891.5817 395897.7573 308215.7243 438421.8234 144289.5136 397113.3276 360142.1406 363422.4439 252157.3007 303863.025 0 112351.4572 0 0 0 0 0 0 56646.86541 0 0 327239.519 395682.9814 291938.1494 359892.7832 382726.1861 512954.5033 427015.3545 473986.3518 556267.4737 500764.107 293776.4044 0 294432.5534 320024.9601 324049.0814 233929.1916 388726.5369 391093.9914 365391.1727 380187.0336 575194.4632 536420.5461 338915.9562 258132.6116 315977.1674 353901.8361 260894.0473 197176.5766 137059.4137 257588.1716 0 158589.76 340523.9834 240113.2382 320793.791 326537.1623 352738.6996 271304.5563 416488.1104 382469.8551 315018.6418 226879.359 0 0 232863.4966 0 0 0 0 207874.181 0 328328.786 376386.4217 400897.692 398502.2205 340447.1853 275021.2619 286808.7726 285328.0578 382456.1435 0 401300.6685 0 258711.0114 297491.2322 348195.752 452672.786 275550.0566 529496.9001 525665.9367 448993.3866 498465.0221 390980.44 325342.7301 0 252755.4663 0 0 0 346876.4517 123378.9613 191014.7631 405527.8921 192552.1185 219929.6711 322543.3865 0 0 226844.0765 214428.8179 0 0 0 0 0 0 0 0 0 327095.5255 269478.8014 399359.7437 0 0 0 0 270303.8898 236898.6467 0 0 0 0 211661.5003 344084.5666 317165.0179 477064.7295 475079.7022 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229.9647_175.9 - - - - - 229.9647 175.9 4 230.0115_23.2 14305917.25 2185816.628 14547940.81 14067936.46 0 0 0 0 180348884.7 7422383.358 2991158.997 11392280.17 21341173.95 2787968.486 0 0 0 0 0 4254066.789 3787487.627 0 0 4219140.323 571030.0348 0 60763473.59 4341615.743 0 2663546.274 7797352.184 2374512.542 4946535.651 4307323.535 0 4810553.507 5433853.621 7424115.678 2875826.445 0 0 2759533.2 0 0 0 0 14066660.27 14281720.89 2946230.329 3228510.779 47962907.81 47119968.52 0 0 0 2327810.326 58890356.19 0 0 2939785.691 0 0 0 0 0 0 0 2171323.606 122072935.4 0 547147.2373 4732324.907 0 0 7570816.736 0 0 0 3335846.614 1088916.06 1354099.526 20626493.26 2063204.942 14184199.02 0 35152948.71 4712010.037 4729706.509 0 11167264.26 27909629.73 3022164.338 0 0 42226456.07 41974843.46 2868661.785 4220229.481 12109417.31 13067961.36 2083293.797 2047032.841 5354766.597 8626396.44 2205057.628 0 4757008.57 0 3869025.188 187358785.6 18897594.29 1933622.563 3344796.505 2014998.59 5223929.591 6350949.036 1959833.713 4745650.808 7551076.099 1991545.363 2154851.589 2049638.451 5287971.813 1987938.42 7309280.957 7372573.072 2549349.505 5984024.886 2133707.756 2255652.595 8812010.34 7226610.744 15898291.94 2020259.216 2078577.251 4309645.816 5117831.799 4701660.897 0 2017021.439 2206697.855 2213849.093 12087819.8 12263517.49 4130223.446 5401337.093 52424073.26 55770655.21 0 0 2499602.591 0 0 16602964.99 3272201.032 3394468.337 0 0 3512450.164 0 2050129.414 12984062.91 5553621.911 0 0 25898092 5012737.588 0 0 8204723.654 0 14016150.2 0 7233678.957 2932393.914 18270294.99 2204959.52 4781067.798 68880291.75 4297046.026 6764762.386 3007264.577 0 45611488.65 0 0 0 50511640.76 52488361.42 5552747.324 59522837.21 230.0115_23.2 - - - - - 230.0115 23.2 4 230.0561_39.7 892074.8282 1473067.603 1216592.696 1074369.582 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 1339530.819 863139.0209 1654147.474 1018102.287 1343563.239 1156781.12 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 1100310 1084397.93 1137019.393 1211788.518 1385722.643 1038516.191 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 945799.9575 1601158.039 1169019.846 1372344.798 1158192.321 1086911.81 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 1189209.059 1015943.011 1734498.717 646438.2977 230.0561_39.7 C16420 4-Acetamido-2-amino-6-nitrotoluene M+Na-2H Unique NA 230.0561 39.7 4 230.0658_20.7 0 0 0 0 2912791.705 2666280.876 0 31079.25413 5385979.025 329875.2197 603020.3255 1175681.655 1498637.4 207198.2591 228803.0875 206108.9948 241858.753 0 690306.4211 115246.1031 502442.5983 120543.2042 162316.1647 240494.1949 2042517.162 2222740.853 1694397.097 746247.4585 47564.29305 6050570.263 98670.27339 551848.0499 344226.2265 81133.05053 116540.3208 605254.1376 2159638.807 336282.485 0 942612.8016 131261.0077 620572.3805 355315.7328 182416.4285 2224900.953 2340390.612 0 0 0 0 0 0 255895.0872 284070.4505 270068.3471 112844.2086 0 0 271288.8899 1696669.526 461524.266 281239.3526 3894067.274 738073.0553 266311.3203 466800.1905 0 402192.7965 2096507.158 998268.4429 0 1015805.911 147649.3166 68739.12631 3859577.824 198113.3797 489498.5437 0 238228.5499 1349903.523 301680.8709 148827.7717 1216625.871 2340942.113 145459.3544 1553896.894 798227.5727 271728.4723 147577.3 1388851.462 132638.9796 721603.6787 2481903.104 2726883.328 0 0 0 0 0 0 418580.8625 412254.243 661231.3034 381363.2544 732335.1352 295829.8201 596556.9871 333683.6634 0 9067292.733 1343206.279 394716.9146 1352715.067 482982.5538 468029.8688 357554.5593 484534.928 936821.3903 417200.2023 551524.9021 402985.6561 383186.5992 431039.5585 473028.1034 1384438.489 1033286.953 538445.5212 446813.7577 962785.2783 1618122.744 911193.3207 429663.8611 1290164.513 461466.3567 1426328.769 399812.7515 561284.4787 438622.7673 338649.805 583615.5729 1231970.664 1254689.521 0 0 0 0 0 0 70723.92264 0 498258.4126 0 0 312254.3794 1277270.535 924455.0963 449342.7104 370910.431 340380.0109 775647.2083 663203.8815 1354913.183 1834997.827 875404.215 627311.0487 1654145.047 26176.36805 0 15192.83769 1297640.153 552526.7389 493523.417 0 580753.0554 1314955.656 7228825.32 787317.355 139521.6654 1177972.671 974963.5805 1223968.972 1178136.285 212166.4172 505751.993 4132949.272 1306457.089 1280083.658 0 0 0 0 230.0658_20.7 C05539;C05932 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 M-H;M-H Multiple NA;InChIKey=XTOKIEIBKARFSZ-LURJTMIESA-N 230.0658 20.7 3;3 230.0772_24.8 12732107.13 8615844.862 10325566.82 10688602.38 25551232.3 24774691.51 11596546.9 9756702.276 9344469.741 12008403.73 11244645.68 10664412.5 11641871.11 13935135.04 9632333.662 10824199.61 9711363.832 10698312.58 10801714.48 13059983.3 11717468.1 13920065.74 19230151.11 14997802.38 24986064.8 23438947.85 10306604.96 12036727.98 12237578.31 12546042.45 13613364.63 14133401.48 13128768.59 12278929.08 9801973.222 12418940.17 15028901.86 16148719.48 13069006.53 12604910.3 17796841.04 16762887.32 12823171.99 14256634.35 26166662.8 26551486.76 11102972.53 11277392.72 8840718.547 12132457.14 24684720.42 25101000.6 18495562.07 18541354.96 13354879.15 8743333.004 8961527.853 7536593.877 6554467.464 8836476.251 10456599.81 12434373.1 14012335.61 13489755.79 13503481.67 11590186.29 9538213.683 13374319.52 10276847.03 13146052.95 12013032.29 14049917.79 20597009.85 18051456.88 12601724.22 10853476 11792646.9 12583133.04 11559176.04 11220012.62 12997208.02 12389464.25 13289226.19 12696980.67 12450936.05 8533953.509 10994604.82 10525844.57 15695194.67 16465189.81 14108499.34 12128512.27 23958838.12 25247486.25 24078950.15 23818930.82 10714715.64 9837776.628 15294689.27 17349257.5 22874564.46 18919435.11 9682924.621 7894847.202 10064739.81 14720976.63 13247088.4 15320562.9 13949461.83 7414699.953 10397496.83 9314472.311 17110870.68 10563887.17 8705944.974 11657521.7 11102285.07 11199576.14 9258398.678 10701775.33 19663846.82 21361260.07 16116326.09 12953116.36 7901137.666 11128585.76 13639516.41 9712256.462 13008630.2 9452083.787 16234408.13 10669261.17 12098583.62 14344206.81 17198277.13 13951830.53 12927990.99 16280366.98 17300697.78 26184327.13 25845378.69 25926272.53 15188979.64 14803859.82 9150403.351 6908835.413 5792120.433 6168863.588 19904113.91 16171102.71 13201934.27 10942047.34 10391775.89 11590608.11 15145048.94 16311994.92 14133691.66 13846028.65 9092846.776 9981907.65 23080573.55 17262830.16 16024625.06 14904237.28 13281149.42 16135506.06 11192797.58 16344409.81 16634899.28 17096101.63 12082367.49 17248398.2 12387589.85 8376962.168 18466602.24 16880909.61 16860369.26 12398678.56 21393994.51 15341590.78 19342431.56 17350491.97 14192137.91 15512031.77 18198055.51 21913294.35 21674387.57 6741489.911 6965965.942 6557205.306 8730057.631 230.0772_24.8 - - - - - 230.0772 24.8 4 230.0803_43.5 0 0 0 0 0 0 0 0 0 213734.7557 0 0 0 0 0 0 0 0 0 0 0 318217.7937 0 0 0 0 0 0 0 0 490928.828 0 0 0 0 318095.4043 432916.0643 0 395740.359 0 577548.3224 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486312.5852 0 0 0 322920.5276 839894.2281 506740.6123 0 518310.3305 0 344468.3426 297570.6594 0 0 0 0 0 0 334561.5986 0 0 0 0 0 0 0 306957.5826 0 0 639002.4652 0 363731.3581 534764.2034 0 0 0 0 0 0 0 0 0 0 0 0 413400.638 0 843934.1221 511559.0289 671623.5841 483049.6503 0 0 0 0 442604.8242 0 373312.1234 265594.6852 0 0 743450.0559 0 0 0 758171.6618 0 0 0 136737.579 174804.0255 750309.5483 0 334434.5733 214411.0246 417424.9791 446215.448 0 550022.3669 0 391198.9637 0 389100.6845 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 680911.127 0 0 0 401067.5619 0 0 0 0 254107.2617 0 0 0 0 338592.7369 0 577915.7796 416760.5796 0 0 0 0 0 870521.5205 0 268071.6022 238705.0278 0 298200.9348 0 0 0 0 0 0 0 230.0803_43.5 C01458;C12231;C12254;C14262;C14334 Tyr-OEt;Anhalamine;N-Demethylanhalidine;()-Plicamine;p-Lactophenetide;4-Ethoxylactanilide;Lactylphenetidin;Propoxur;Aprocarb;2-Isopropoxyphenyl N-methylcarbamate M+Na-2H;M+Na-2H;M-2H;M+Na-2H;M+Na-2H Multiple NA;NA;NA;NA;NA 230.0803 43.5 4;4;4;4;4 230.0892_58.8 1344329.984 0 1539235.021 1553458.782 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 0 0 0 1505891.276 1532332.963 0 250256.1237 1794088.956 1820451.411 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 1573209.947 1539128.988 228606.5568 384920.5855 1664091.769 1640038.651 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1539302.152 1454816.622 368847.2232 0 1308124.689 1321936.671 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 1357872.444 1356724.532 383924.9438 1343196.873 230.0892_58.8 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_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple InChIKey=CMWTZPSULFXXJA-VIFPVBQESA-N;NA;NA;InChIKey=XEAQIWGXBXCYFX-FPLPWBNLNA-N;InChIKey=QNLYZTMYRVYPMN-UHFFFAOYSA-N;NA;NA;InChIKey=RAKJVIPCCGXHHS-UHFFFAOYSA-N;NA;NA 230.0892 58.8 2;2;2;2;2;2;2;2;2;2 230.8987_29.4 94387551.46 47213327.86 65596861.04 68596053.89 102471996.4 102533229.9 115760537.6 112674444.1 94902160.34 97983468.47 86634242.14 78730475.51 61474268.39 102850818.2 103577789.3 71117024.16 67512628.04 89868906.97 83422395.98 97852174 93192356.69 96985256.4 98975554.85 112722156.6 99501105.79 93366223.09 82289881.88 101417658.2 96230841.09 110183348.3 95851507.03 92506390.19 83167970.28 102949813.5 101751681.1 85834091.3 86053781.41 100649459.3 91994391.01 91670000.49 107036456.7 95096236.41 86627641.42 92801480.15 92221164.1 106780294.8 72925362.56 70234740.13 54658203.51 47833515.54 61663189.99 62766295.4 81803930.89 70918470.07 111413041.7 96680259.15 106531682.6 104098736.7 107884967.6 98884057.18 102790244.2 105047477.1 103766804.9 105255412.3 106276474.9 93678388.02 97224517.39 92941051.97 93330894.27 107076396.6 101457128.1 111067814.8 92430121.38 81030733.81 104736711.6 91091066.19 80415297.15 94031871.54 93613584.55 80980668.73 106003430.3 105309354.6 99700661.51 89043565.12 101136402.7 91466682.3 85559146.19 95222576.89 89434969.01 86304421.03 104336918 97797991.01 99100934.05 93573208.1 60793922.43 58760003.54 45743543.08 45158365.5 63460226.71 65098962.77 90600057 83640548.21 91172553.38 104008936.9 87829764.34 103322971.5 100928799.4 106040750 123787333.6 84350021.1 94864040.91 87241695.86 101260883 96432314.93 91027492.16 87877997.04 112056087.8 101696965.1 92320359.76 104722545.9 98074925.4 94413012.57 96129566.87 96809675.62 79250189.95 78962250.73 101960488.2 93120037.39 81476001.94 79432310.33 100661949.3 83528148.9 82505818.47 93899524.25 117136945.4 96248994.7 110225926.4 96138127.84 104244464.6 105106918.4 94562371.66 94663914.61 67589973.94 62114466.09 45588330.56 47696492.28 65881660.89 71127155.42 98117108.57 89157208.45 98741102.11 98412395.83 95220185.78 96710183.48 101690150.2 100936909.4 106286159.1 94788039.52 85352231.15 93134427.4 119436633.6 108117620 102749104.5 100964130.9 98388099.81 105407276.7 91068806.27 84255426.59 83418267.83 93647105.92 75788484.3 95555532.43 78945816.35 86722966.77 96191247.34 95656353.55 88419237 89340420.31 72935524.61 86832024.16 99056777.23 94568984.41 101163709.8 101372593.7 110921418.5 96761515.59 94008406.98 67303408 67296349.71 47592473.21 92468410.5 230.8987_29.4 - - - - - 230.8987 29.4 4 230.9152_230.3 0 0 0 0 0 0 208317.4262 346279.7239 1098812.777 1709449.087 332851.6192 1408867.115 1040105.001 1505977.45 834175.5023 839436.89 2373056.023 442339.3574 2301302.269 1730589.149 1368924.672 369422.0126 3371393.051 344991.578 2035143.488 781579.7099 428420.6138 314460.5355 2171207.404 0 1181167.483 1017584.032 3818697.064 349993.0613 510179.9604 958187.8445 613306.8946 321997.7645 210793.3734 423387.6269 475671.884 1634731.955 612859.719 0 259588.3185 335703.2756 0 0 0 0 0 0 0 0 0 1286479.465 2844961.333 313913.1098 371643.9656 589774.7933 353338.9365 331702.6266 395904.899 2070820.857 776984.2983 483127.8342 1436574.26 2277558.285 589534.414 4349776.711 899835.5017 764340.1295 575476.5686 2100130.48 740377.1362 487264.6028 540345.3499 2196104.453 1008142.671 619045.3183 870039.3279 596558.2684 544643.9402 579322.2756 548444.395 926444.4774 447972.7224 534309.802 520440.2055 551660.1922 333719.4235 403134.3791 523604.9584 2658151.133 555383.8994 0 0 0 61806.84888 0 0 58248.11931 0 200248.1751 1623066.469 357914.3308 471053.5412 646970.4372 2196101.746 516248.8747 833631.6652 861763.0166 720815.1487 633150.9014 575871.0264 1298863.166 633496.2525 668510.9383 564148.6574 665145.9967 340699.9871 2240950.698 2673440.445 619282.9615 546420.7498 2427742.377 599307.8689 2297513.438 456844.0265 533381.8585 480530.4417 667209.8642 580591.6255 2432967.271 2598586.801 512025.3615 581486.586 531652.3567 636710.8325 522719.2297 707934.1714 593857.4324 0 0 257099.2792 0 0 0 88041.678 125531.6569 87987.3218 0 379743.2292 1212214.699 2465982.808 457043.4069 411559.4112 524401.9415 426641.6653 3085414.285 348651.9538 376823.5584 386887.1197 429454.5102 419319.0242 1902120.583 345070.5758 1853515.999 362188.1807 310004.3411 1592837.807 441136.0234 1441268.901 401577.4432 1571089.903 1750884.181 1626069.609 193908.3386 1999573.352 260669.4267 1606499.961 1630312.222 361212.8348 318505.1321 4319662.269 353561.2267 356081.4207 442306.1556 0 114030.8988 0 230.9152_230.3 C06646 2-(4-Chlorophenyl)-33-dichloropropenoate M-H2O-H Unique NA 230.9152 230.3 4 230.9154_180.6 0 0 0 236776.426 1027246.001 1905394.474 2692140.146 3778457.503 4139628.502 4037405.775 3907044.165 3890424.531 3479197.99 3514486.654 4138574.567 4508019.072 4838067.396 5106164.624 5028338.486 4405375.243 4335486.154 4848071.761 5465481.451 4664462.153 4081149.968 5303138.693 5122041.552 4387010.84 4855388.003 665660.031 3899320.024 5275842.958 5592130.004 5294911.399 5106889.882 1292888.528 5217980.281 5090851.209 5308382.904 5199339.544 5163193.585 5021885.198 4985034.258 2734830.64 5428928.065 5517791.519 530289.5185 269819.7612 646680.7145 0 495534.517 499268.7375 0 84114.79696 430219.7198 1979783.701 2321185.083 3869600.672 3004031.965 4252602.231 4461697.009 4221503.028 4093084.737 5615414.796 4620901.127 5608308.066 5670829.254 5244951.31 5394929.364 5387018.76 3463879.929 5063629.291 5292692.952 5095089.718 4909408.35 3427646.538 4933487.276 4964605.457 4962178.262 3293243.794 4483880.764 3626930.187 3296614.357 4877705.269 4936868.545 4978234.664 5082484.006 5104093.565 4873178.852 5030235.413 5194537.224 4701556.528 5289525.79 5297412.065 383643.9881 183252.6593 706918.9421 909007.1104 929220.9642 1222218.809 1076803.958 1188004.238 2080433.868 1735556.81 3074865.92 4439694.234 4537550.195 2542672.468 3638155.263 5072067.41 2668334.912 5373434.847 3742838.862 2402967.978 3693683.578 3876746.629 5368102.705 2288670.964 5266194.625 3860153.661 5636506.805 5820870.969 5596337.895 3898237.084 2409879.411 5510188.532 5511349.985 3860071.86 5043113.439 2395688.87 5644853.596 5527881.105 872980.6709 745339.9078 5819393.714 5465770.839 4104593.338 2435681.923 5721530.913 3962325.669 5894895.042 6054672.586 1705586.175 1432861.468 712663.3001 0 383204.7197 587020.0738 511853.2744 532579.4397 2395061.179 2900954.838 3323810.173 3938293.268 4501936.378 5104247.791 2760197.933 0 5086079.856 5548903.694 5305954.44 5636741.186 5648147.801 4915825.416 5085707.348 5590453.09 5368611.261 5839106.606 5640966.554 4603682.544 4569577.586 4330668.798 4298471.095 4944220.066 4820352.538 78623.87762 5124669.076 4328810.235 3954455.769 4883139.841 5186088.87 4766362.542 5340482.667 5078830.663 5527813.135 5749896.514 5638032.315 0 0 0 0 230.9154_180.6 C06646 2-(4-Chlorophenyl)-33-dichloropropenoate M-H2O-H Unique NA 230.9154 180.6 4 230.935_150.8 568960.5524 239109.6699 182240.5236 218364.2982 305907.5766 390379.9828 637592.1722 578962.0595 506652.156 473913.662 488283.3831 444788.3054 460406.3536 339929.7628 521514.197 400402.8951 498139.707 581392.0162 417141.7698 464291.8647 514090.6218 428641.9518 571282.2422 541773.143 435292.4577 436120.7462 535205.466 472072.8138 304974.7437 367754.9854 499363.2164 524305.2503 369184.4812 478340.8179 502665.5131 413290.0727 506900.0221 429930.9177 439520.7623 394033.1387 368954.6079 196732.9369 185649.6911 379902.2873 259883.5818 336609.1632 82895.21862 265738.3723 0 269587.7529 160445.1527 0 538822.4901 582135.151 498266.2991 585190.1281 606147.6112 389299.0247 590579.1304 375640.2352 450183.1885 550793.3906 432773.0307 492664.9409 415450.1579 370173.0164 499933.4059 453167.5063 472641.5212 525386.6365 459761.118 451458.0794 549917.895 383686.3308 420016.9425 423262.3598 403148.6322 361523.8604 443637.5646 394590.162 406523.2767 419156.5612 459918.6845 413702.5674 461583.9021 401283.9059 464607.8949 449106.2949 299702.9881 365132.3986 358967.2772 289761.9376 418185.4677 413835.1953 161797.1265 216058.9613 201553.3934 212470.3558 186344.2525 227573.0617 255182.7261 569579.0473 448852.3764 514260.0908 501430.6021 490045.5212 504942.7691 504252.3531 521796.9066 354507.2745 398499.6862 389515.749 402617.7601 415228.2229 473665.8752 505642.1013 590382.6282 456143.0304 343310.5946 499053.4931 642163.4446 655863.2219 492880.8401 497568.769 354318.0982 429368.7656 417536.7168 296895.7181 352225.9166 289182.9063 309677.525 369489.8068 378672.2241 559824.4492 455837.9448 364036.2566 393882.3107 488556.533 433874.8836 381892.0982 398168.2399 538768.8916 225330.4694 0 286454.5805 341857.3686 313908.9789 379892.529 576599.1804 446519.2992 376518.7058 520905.4326 568389.5919 508969.87 540359.7601 529631.4899 379546.9738 335066.1336 557121.9115 497565.1146 442694.9638 409702.0417 258341.4089 361543.1178 503207.8446 474754.4568 455736.3031 622566.3381 673015.1029 297327.778 418278.6931 251982.0461 390262.6261 298508.6878 449108.5257 405223.3022 339533.4024 308038.5553 598719.3014 294333.0618 234344.3926 319712.5856 332646.9605 286497.992 338464.332 452472.312 344781.2531 352315.0734 336350.8534 292875.4211 441448.9577 230.935_150.8 C11536 (2R)-O-Phospho-3-sulfolactate;(2R)-Phosphosulfolactate M-H2O-H Unique NA 230.935 150.8 4 230.9541_231.8 628411.7739 0 0 0 0 0 0 380695.7328 123921.562 270102.4565 270308.8842 165102.0346 153985.0111 215449.2341 212898.5896 219207.6294 170373.738 151922.2191 124967.4377 139677.2687 379004.2136 118314.2279 390667.1938 372620.1767 139386.9333 128877.6835 72756.07703 87895.4707 120581.5913 314311.773 62950.38935 230992.2014 84657.60003 235747.2787 109017.5553 453132.9254 0 129905.5524 376638.4629 338505.3981 124071.185 81240.0333 104154.0664 115952.7469 131365.7686 99931.58012 0 0 0 0 0 24955.74529 0 51041.26624 0 80399.37848 102008.9847 166879.112 206987.4356 91074.34369 266273.227 205294.2447 139929.9501 571545.2906 0 197666.4396 64682.61716 177794.4041 192845.4677 157666.5318 89398.65901 189080.0912 101343.2871 165745.5064 121616.2768 212779.2357 152897.1573 72349.42738 144970.5177 118868.4119 142836.5996 314683.3458 467258.7968 168909.5284 140738.3082 200581.9958 143380.8286 125205.6695 77094.3853 147270.5915 0 111294.9683 253535.29 174990.6421 0 0 268341.2664 73830.29997 175188.7243 0 70806.05367 0 0 0 74513.61075 134685.6656 0 72851.77048 103818.9092 112667.8299 197849.4281 405262.3752 135153.4575 149254.9264 174982.0317 0 74879.17609 563669.6749 204644.5961 0 124335.2264 73127.49237 101139.6775 96751.83954 132195.8692 202372.1629 738179.5021 0 0 525090.8731 143743.1232 72566.43191 274665.047 130161.3499 85898.69863 158616.5607 72982.9788 116730.2817 131629.8028 72556.94697 237287.0121 184814.7513 76243.42641 473950.851 79995.51001 81645.73817 73849.67361 103600.7409 62673.92914 155706.6667 0 0 0 0 0 164223.8195 63278.20557 0 261205.6945 75975.87303 707220.1091 428884.1683 65605.45608 0 0 0 225421.9716 239044.0247 102710.0509 321352.9147 0 0 0 0 265500.7746 103596.2481 0 0 0 283260.6611 0 144528.6758 75774.82195 80275.44588 0 0 214295.6475 73421.73807 98182.47041 0 0 230.9541_231.8 - - - - - 230.9541 231.8 4 230.9543_133.7 5009809.313 4302827.091 3769830.918 2314366.779 4269419.708 4679845.081 6586667.448 6517496.032 6216996.176 6628794.773 6481131.915 6200112.497 5903048.264 6079698.127 5799623.382 5583644.31 5529344.513 5819131.743 6186742.325 6270191.353 6217801.228 6602390.469 5586344.787 6442445.913 6268803.313 6293832.113 6226683.206 5571084.129 6192305.125 5624915.104 6083205.936 6435615.507 6439341.39 6537655.388 6674599.351 6194117.727 6332015.671 6541530.01 6229791.908 6496321.528 6628126.682 6185466.171 6142690.131 6573119.473 6834080.784 6838274.16 3814798.911 3596862.298 2528793.874 3201738.123 2122304.17 2177269.969 1550500.881 4523243.111 4396515.33 5895085.962 6176896.689 4338804.039 6265711.927 6082382.769 6594008.072 6683925.983 6900055.888 4091553.07 6031661.769 7654670.738 7039447.627 6800766.899 6299572.229 6802969.612 6378868.268 6434080.934 6225026.901 6271189.087 4203132.095 6401394.733 6048339.786 3868275.867 6104468.823 4037310.099 4241214.154 6096269.542 6182477.204 4437489.685 6455655.809 4268896.193 4309071.686 4323383.069 6292189.254 4349248.824 6445421.354 6191720.569 6422140.463 6281747.102 2795587.972 1939452.948 3049605.734 3178595.833 2986536.955 2786368.51 3860628.674 2633109.921 4409731.073 4296979.196 6310488.209 6730040.506 6531171.197 6542812.677 6381843.183 5875334.67 6176463.434 5811147.995 4332796.48 5905531.209 6101897.269 6137159.178 6703961.933 6742597.053 4296330.457 4641873.456 6465406.454 6447246.078 6557897.182 6736847.621 6381328.106 6588392.884 6729926.745 4392851.591 6526334.179 6280540.419 6641341.385 6685537.882 6803520.133 2569385.589 4778444.929 6983328.924 4735114.744 6847256.443 7186690.651 4698650.379 6643064.059 4356882.071 2878245.655 2894758.646 2290039.824 3389441.332 2569666.136 3502568.95 3406101.603 4111998.006 7321687.05 4804927.64 6790999.317 6997387.03 7027534.23 4819497.884 3072174.074 4781059.303 6676931.595 4778283.197 5366817.125 5106888.619 5341640.817 5255291.468 7422998.126 6935480.677 6895422.575 6745029.612 6954601.87 6159095.577 4130483.38 2873258.443 6161093.865 4784539.957 6577536.453 6166646.078 6494386.181 4664766.215 6274837.622 2959250.523 6864327.096 4596626.415 4688048.388 4828915.27 4809006.267 4985302.49 7006243.684 3088998.144 2894110.275 3197844.582 4454660.778 230.9543_133.7 - - - - - 230.9543 133.7 4 230.9851_119.9 488743.5792 235737.2703 369623.8914 473249.2652 1601716.023 1827155.102 662184.2638 935464.3303 835407.8377 1316765.759 1529122.619 964733.7312 1531104.707 1582761.583 211552.9131 1406896.765 840707.7849 350263.7241 1649281.709 590011.6373 1501881.457 1378046.536 606670.1619 743314.6096 1471589.709 2126454.732 398282.6939 164470.2078 1187943.915 1127134.08 695006.4935 884684.1228 924132.4401 712008.5425 1036558.82 883264.2755 1205901.893 582266.8882 487758.5552 489013.4626 406453.2367 1022072.004 1245262.724 903107.223 1156931.409 1796749.181 623711.941 303260.0776 267851.9842 373334.9939 544283.5758 761383.0171 1127627.754 1031465.242 1132224.135 1075363.173 988873.6258 954682.8303 754207.5782 1224453.314 805754.5548 453955.4173 1762424.187 1032181.647 1366884.188 323869.4882 640509.035 909405.4452 976087.4481 1009705.12 932866.9542 850846.0943 826292.8922 668762.3631 693282.5926 1511323.992 875097.7468 657732.1267 869933.3372 1060968.532 628890.0876 824216.2174 1370134.687 1410982.352 1456030.128 1297004.441 1390621.468 779530.5408 598608.9441 0 586375.2075 1224543.839 2183065.932 1790099.595 808423.5375 633472.6806 292013.7528 218648.6572 601972.6713 309051.2936 466599.4658 416363.0967 1738383.468 934243.2283 1297316.74 978806.0765 863806.2931 944359.4251 1089935.53 1118215.883 1426256.681 1085094.462 1671840.459 1380760.136 1088420.432 743125.3064 969093.7594 1267223.867 1127944.663 1539682.377 467864.3334 946805.7503 1185822.369 1368987.264 708106.3092 1229683.092 914905.5708 1463950.832 1212375.259 489824.1903 1557727.455 522161.9974 1293812.975 326958.0868 1029212.558 765935.725 776982.6009 575245.8276 1200211.129 1053766.354 1070520.773 1759904.325 623659.7997 455452.1688 180462.278 291843.3001 324460.9453 739395.3386 634661.1124 417326.5368 1412008.213 610195.1054 0 787508.427 568470.4088 806676.014 410460.6794 797313.3497 1342804.171 1083682.201 1770578.046 1175630.48 2004743.039 1500596.388 750822.6794 1254600.379 1354910.092 288996.8341 191377.3261 1254301.843 1362714.482 1127139.037 256412.9491 1277882.85 1433160.898 1637496.356 1398364.274 1218668.93 1069169.662 1272844.866 1125765.238 1327587.491 633111.5199 1360212.37 836850.3862 1138141.723 1534673.438 580499.1632 652342.2866 325277.9418 373721.8801 230.9851_119.9 - - - - - 230.9851 119.9 4 230.9956_31.1 5172989.558 10582890 7115375.729 6673189.128 0 0 0 0 1508030.473 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 815049.8311 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5981217.944 6271786.389 11562436.49 7326577.605 8858093.814 8770016.769 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 7139426.5 8324743.745 7053090.746 8672791.543 7857155.654 8273973.972 0 0 0 0 0 0 0 0 0 4422770.31 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 7592037.965 6653599.33 9284314.578 9287955.033 7151095.766 7362054.326 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 0 0 0 0 0 7136498.403 7045868.26 9938676.994 6307298.708 230.9956_31.1 C18660 Heptenophos M-H2O-H Unique InChIKey=GBAWQJNHVWMTLU-UHFFFAOYNA-N 230.9956 31.1 4 231.002_40.2 659297.7065 0 0 0 4198499.57 3871512.311 303381.6862 355614.7073 813300.7153 1997334.836 1448210.103 455044.3468 710608.3874 2350940.296 705319.8797 930120.7729 1385679.988 496516.5854 827399.7519 1068443.778 1653606.586 1600318.711 2459523.468 1260704.305 4861701.653 4060294.842 628332.1743 595422.3024 1590870.582 680840.5176 1196600.451 1053935.372 562365.8986 759114.8122 1376330.861 1295485.141 1107058.098 1387520.069 0 1222148.904 1135555.149 1453787.513 1722451.808 1219216.296 3304506.749 2996642.883 1906182.275 4262313.865 0 5246980.883 1871157.367 1950300.535 1377140.594 1810161.576 2220352.41 0 1202936.641 0 778405.2396 1275625.681 1122852.081 1103500.801 1432071.463 2169668.116 856076.8375 0 1048778.711 859770.6321 0 650808.9246 822659.0005 1217617.442 1466343.255 1389456.018 789400.9701 1982066.772 449098.5939 844219.0232 717529.6012 1391947.496 620056.2506 1151340.893 1801357.14 798352.92 1880557.807 616212.9594 622005.6541 869988.346 885284.5814 2031813.838 1141756.458 1594518.919 5301646.069 5042001.058 3156049.467 1890380.961 0 2620719.811 0 2917838.809 1238478.841 1356276.496 0 703584.573 1536143.084 482934.1151 0 519753.3059 1617862.367 1220522.593 849625.9581 727854.4082 2514223.334 1863126.702 710745.4671 163744.1838 770357.466 1621459.965 1172835.861 1315240.226 1165045.246 1262477.845 596925.8017 913118.1613 938599.8244 1430972.092 1329187.254 3082565.228 1738651.194 862129.7485 2414792.524 0 685025.9949 126377.9553 2091573.918 780718.6711 1173434.351 1016928.343 2274680.751 2090064.637 4561708.655 5123494.033 3252185.804 3766106.03 0 2114653.223 0 0 148130.7547 474428.2949 1463603.458 0 0 151563.1592 3243876.311 2954960.256 1139038.595 1775534.012 63763.0162 893026.755 3052660.761 2577818.585 2330540.668 1867613.176 1172553.063 1637406.127 597650.92 188422.0031 331165.3917 2660743.708 1895804.062 3025381.912 0 2814486.858 3191582.35 2533053.257 2167503.017 0 0 2118867.785 2395369.845 1456436.801 1719771.81 871971.9801 2425409.819 3511526.418 2455216.01 0 0 2672023.189 0 231.002_40.2 C16152 Blue pigment;Nicotine blue;(E)-2255-Tetrahydroxy-6H6H-33-bipyridinylidene-66-dione M-H2O-H Unique NA 231.002 40.2 4 231.0134_36.9 1205342.033 0 2113913.308 2256729.868 4007645.321 4205439.504 5196145.045 0 38967501.99 12576526.63 0 0 0 0 0 13917074.84 0 3871809.934 1326746.204 0 4339668.217 16665698.18 11493000.42 0 5428724.808 4595116.071 17905839.75 4678497.381 0 0 22703714.39 0 11654299.86 0 10527359.11 16130029.76 19636754.33 15761323.41 19151596.69 1072386.445 33079215.7 2392431.161 0 1657325.672 4842742.593 4987655.869 2134142.171 2665569.298 0 514696.1799 4113664.695 3755891.913 2819382.695 2027504.794 0 0 555560.8962 18493284.39 0 0 9196143.296 14998296.78 27553169.85 16332383.15 0 18429398.76 0 16708690.44 18712607.68 0 12602415.73 908375.7618 2288223.067 2144636.615 9263399.764 17971195.54 14461710.28 0 0 20946097.05 0 0 0 20446692.78 0 0 31613177.45 19270778.26 19079920.97 25018319.43 1761773.755 0 4178237.11 3129398.061 3619852.621 3517002.187 440456.1208 448261.6512 1076654.908 871393.8227 1519666.519 1383132.188 14522574.69 97745.29948 20259314.69 22508248.78 27459628.94 12473760.96 0 31870156.82 1300546.474 0 14509175.61 0 12208318.14 14777500.93 0 1093200.944 27997279.32 0 1752775.615 1518599.887 24947303.3 5217125.862 0 10975083.5 11067562.82 12755870.24 22803539.94 0 14141469.88 12267962.43 16374981.5 15569564.59 0 19404104.25 0 15388989.76 9153287.358 19341261.47 1789699.536 2122130.963 946488.4878 910577.6828 163302.6158 0 1585999.737 1348621.88 2698552.205 2500421.584 0 0 12720089.45 1309998.647 2564654.316 26617457.67 1309443.125 13711604.08 1678248.441 18356929.44 2436045.593 14762906.08 1929928.575 12659570.83 13994000.85 2058413.127 7966469.399 2426006.449 1930575.602 19010175.92 2239767.893 24317708.15 18354483.42 0 2257483.983 3018387.177 1832999.554 31261576.35 34367978.84 8971222.093 21529038.38 16174161.06 15243706.61 19285384.96 18135669.59 3555099.222 2998264.416 1387373.81 1221130.105 0 380327.3996 231.0134_36.9 C14216 44-Sulfonyldiphenol;Bisphenol S;11-Sulfonylbis(4-hydroxybenzene) M-H2O-H Unique NA 231.0134 36.9 4 231.032_37.7 1317744.421 1890176.744 1825193.667 1806520.296 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 1544004.139 1468858.095 1939606.058 1471350.427 1991265.124 1990889.946 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 531430.161 0 0 0 0 0 0 0 0 1778735.874 1916014.75 1401182.338 1368021.345 2153000.754 1812194.746 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 1541733.889 1646862.657 1319317.644 1113889.297 2083476.935 2007631.617 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 1620401.763 1357448.563 1229629.241 1859626.846 231.032_37.7 C02951 5-Hydroxyxanthotoxin M-H Unique InChIKey=CSYVMZMEBKUDRQ-UHFFFAOYNA-N 231.032 37.7 3 231.0501_29.3 1233239.47 1667532.943 454960.2517 64252.51242 0 0 0 0 0 0 0 0 75262.1638 0 0 0 0 0 0 31110.06522 0 0 0 0 0 0 0 0 43953.35161 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 87750.93917 0 2298463.239 2055180.085 1842537.302 1565667.784 1973268.35 1358726.787 0 0 0 0 120614.2557 0 124017.8 0 0 0 0 0 162838.9156 0 90422.92649 0 0 100453.3035 0 0 576366.7753 125801.5599 0 0 0 144135.1148 0 0 0 0 87150.12639 0 0 102920.4913 0 0 0 0 127092.3859 74737.15086 0 0 2607997.888 1327455.266 2150019.025 2392711.648 1008813.274 153070.6415 368992.3494 370325.3256 0 115418.5535 0 0 0 0 0 0 0 0 0 0 0 0 0 363351.5014 0 0 455833.3012 0 0 0 187979.3866 0 0 0 0 139365.071 0 0 0 0 0 0 0 0 0 0 411526.4447 0 196802.3309 922336.7802 2494679.475 1948624.34 32732.05627 1294882.69 0 465085.9774 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 501108.8929 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2069382.95 1050114.687 2645945.173 1013708.021 231.0501_29.3 C16361 137-Trimethyluric acid;137-Trimethylurate M+Na-2H Unique NA 231.0501 29.3 4 231.0544_44.3 0 0 0 0 0 0 0 0 4218905.509 1478119.308 0 0 0 0 0 2589923.165 0 0 0 0 0 2848618.999 2032159.779 0 0 0 4320059.764 0 0 0 2574851.072 0 2007220.148 0 2116700.542 3253539.415 3906462.983 3416212.286 0 0 4823555.285 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3439838.902 0 0 2035505.987 3061565.767 5464345.08 1926212.377 0 2179049.801 0 3427987.398 1757694.28 0 1740101.602 0 0 0 1366563.654 3037682.948 1500862.538 0 0 3572924.404 0 0 0 3457236.955 0 0 5793409.494 2817723.82 2118787.656 2983243.879 0 0 0 0 0 0 0 0 0 0 0 0 1971300.264 0 4658544.832 4058512.153 4374342.906 1819790.985 0 3181345.83 0 0 2699325.18 0 1353119.918 3231796.819 0 287968.0463 3612115.197 0 0 0 2236362.765 1532682.663 0 3232538.228 2057065.178 2823350.386 5096166.749 0 2745666.209 3210836.614 2821162.916 1988623.905 0 4558812.693 0 2927019.043 1770238.788 3130512.805 0 0 0 0 0 0 0 0 0 0 0 0 1531838.509 0 0 3387161.205 0 1312167.427 0 2924924.522 0 2590271.249 0 0 0 0 1650138.009 0 0 2678499.241 0 4728937.042 1972972.687 0 0 0 0 4249269.501 0 1689676.554 5521847.278 2207080.638 2093170.747 3232564.59 3056190.093 0 0 0 0 0 0 231.0544_44.3 C01748;C12143;C19453 Pyocyanine;Pyocyanin;5-Methylphenazin-5-ium-1-olate;5-Methylphenazin-1(5H)-one;2-Aminoacridone;AMAC;44-Methylenediphenyl diisocyanate;Methylenebisphenyl diisocyanate M+Na-2H;M+Na-2H;M-H2O-H Multiple NA;NA;NA 231.0544 44.3 4;4;4 231.0614_31.7 1984613.062 866134.0962 1689941.74 1895257.547 297566.3314 0 451305.0744 200865.056 3128630.813 569448.4582 155087.1356 244734.7398 219119.4406 104620.7829 75590.44726 2939774.067 129980.9868 0 100362.6101 555506.9203 538250.1851 3065395.587 0 1008944.009 280058.5124 279885.2795 1180441.655 62708.21542 79012.31796 103394.7809 1281559.182 232322.8814 2300912.354 55527.2195 1123337.182 3690014.759 117451.9065 0 0 92282.02109 0 124216.6085 0 89023.87485 183057.1251 315609.3005 2608042.482 1744242.691 1003637.376 799692.0705 414471.0662 537863.8327 0 0 0 0 0 0 39756.22117 54996.29782 912219.3054 0 0 0 92960.13308 0 345830.0595 0 0 0 0 0 0 0 0 3225014.124 2309169.206 0 0 1359009.179 0 0 39426.20698 1577643.405 0 207166.6202 1910312.214 0 0 0 0 0 0 537218.1297 1669082.981 1364979.5 755050.3114 367626.18 255956.9566 1351060.927 0 0 0 394697.1094 1512009.923 0 0 0 38392.64201 4134401.168 145866.0119 0 1030930.812 0 0 0 0 61861.55271 2430732.858 0 0 0 0 0 100236.9779 2172650.646 0 2425284.092 154340.6787 126893.7901 0 0 0 0 584628.0039 0 0 0 0 0 1000637.06 0 362184.2273 707148.7665 151036.2588 1271811.66 1713654.083 1849499.115 0 0 0 0 653495.915 0 0 0 0 0 0 2221917.019 84376.98807 2940950.31 101788.9184 0 0 61541.9562 0 0 0 2347133.611 0 0 0 215257.9498 13148.39484 60625.83532 55944.99374 0 0 0 0 834137.2376 0 0 1137544.587 0 0 1012283.121 1725551.222 1132301.174 2977684.893 231.0614_31.7 C18934 Metsulfovax M-H Unique NA 231.0614 31.7 3 231.0709_43.4 0 0 0 0 0 0 0 0 0 569798.7871 0 0 0 0 0 789581.726 0 0 0 0 0 934618.2743 579515.1669 0 0 0 1112935.577 497010.6215 0 0 1352840.838 0 743317.5232 0 816525.0719 1047515.562 1482630.104 1217128.65 1419401.626 0 2125333.215 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1133353.343 0 0 374323.609 959332.3104 2064243.856 993283.0701 0 1266760.286 0 1244737.165 927230.5988 0 617952.2755 0 0 0 407536.3088 1123324.13 909144.6639 0 0 1433420.643 0 0 0 1216716.873 0 0 2073602.361 1097291.056 1000306.335 1245116.157 0 0 0 0 0 0 0 0 0 0 0 0 1115163.616 0 1514338.973 1508464.089 1819548.346 878485.1812 0 1346254.089 0 0 781163.4318 0 949139.1768 1199870.232 0 261543.3189 2044461.214 0 0 0 1777599.573 427975.0219 0 855737.5593 841267.3351 1004238.299 1669113.102 0 1028639.821 880388.3796 1144509.892 1179810.323 0 1497133.072 0 1233433.328 709826.7376 1352403.259 0 0 0 0 0 0 0 0 0 0 0 0 744966.0624 0 0 1849941.331 0 826643.6709 0 1430039.106 0 971251.7915 0 617642.1693 1093530.904 0 531802.5606 0 0 1146363.014 0 1662516.428 1302645.298 0 0 0 0 1287913.38 1341023.299 489602.6753 1338524.454 0 764413.5429 805811.2561 1082692.225 0 0 0 0 0 0 231.0709_43.4 - - - - - 231.0709 43.4 4 231.0762_288.3 0 0 0 0 0 0 1016237.627 0 2090897.506 2647099.371 1321623.399 1179220.936 1274403.936 788306.3556 696360.1743 2186065.828 1268313.956 1139097.684 1145776.399 1191720.949 1245719.017 2612942.97 2394011.104 1141054.289 1170373.199 1044269.393 2542965.075 1518369.668 1221131.186 1159954.55 3919336.841 1320929.882 2405166.486 1561423.547 2387203.96 3866749.454 4566966.687 4621922.467 5603982.196 2537585.328 7347591.131 3546874.447 1972371.826 2151944.49 1767487.644 1406212.026 1356317.163 1080623.357 883580.6821 606955.3683 0 0 776472.8018 709848.1795 854206.7443 876980.2343 802733.3076 2491680.998 728709.7433 1081925.52 1555965.233 2687818.878 4680998.143 2430573.571 878468.3691 1990833.044 839903.0084 2239088.365 3295788.829 1789617.105 2372782.912 1422813.205 808235.3281 936334.9052 1477479.161 3825453.391 3399509.647 1959314.746 1259310.435 3188040.848 2016332.41 1477374.356 1297115.131 3100403.079 1323383.224 1717751.289 5022946.207 5477983.509 4951160.536 6249075.424 1796466.888 1688971.197 1489115.825 1599844.345 1704363.766 0 1172983.439 523694.1798 1172030.684 415382.689 488197.143 289019.6662 1535059.525 852589.0339 2339470.472 3317106.019 5664526.676 4066054.762 1937493.664 2656683.21 1123082.249 1157111.995 2154475.612 1417976.994 2033939.595 2675329.272 1713761.362 1256469.002 4101543.879 1550991.495 985495.2069 1016164.978 3475638.551 2068471.639 1423116.982 2392839.175 2723649.197 2719222.031 6152238.935 1089584.948 2852022.175 3561642.779 4284662.917 4128195.527 2552385.499 4252447.675 1651106.547 3856991.533 3831945.397 4366478.354 1940014.093 1366304.503 828903.6479 1181053.384 564876.4246 2295603.543 1713173.467 0 1053198.925 992115.8316 919542.0837 872442.0977 1461586.876 1098901.11 985680.2106 3328637.382 1187676.276 2221698.458 1973852.617 2675440.18 1298350.851 2790079.6 1807478.952 2312380.498 2824686.404 1285939.911 2314513.379 1673870.245 529511.0645 2372002.993 2088736.532 3761796.848 3572891.018 1806019.31 2028015.879 1398743.861 1402420.858 3640556.047 7007033.884 3356812.708 3474830.758 4202686.455 4772969.69 3938531.77 4257199.725 3009934.681 1784034.471 351431.257 1471615.977 26122.39419 2959319.314 231.0762_288.3 C07826;C09405;C09463;C09636;C14895;C15986 Aprobarbital;Enhydrin;Glaucolide A;Diffutin;1-(2-Hydroxy-3456-tetramethoxyphenyl)-3-(2346-tetramethoxyphenyl)-2-propen-1-one;26-Dihydroxypseudooxynicotine;1-(26-Dihydroxypyridin-3-yl)-4-(methylamino)butan-1-one M+Na-2H;M-2H;M-2H;M-2H;M-2H;M+Na-2H Multiple InChIKey=UORJNBVJVRLXMQ-UHFFFAOYSA-N;NA;NA;NA;NA;NA 231.0762 288.3 4;4;4;4;4;4 231.0765_41.5 0 0 0 0 73996451.47 73730979.43 524717065 0 2269924643 1342043548 71808719.18 71032997.82 71111777.23 71175867.55 71065462.89 1520245323 72081016.79 397625013.7 132545526.2 71179677.46 442779652.3 1763395166 958277011.6 71605553.86 74104940.88 74232552.07 1493330200 457818080.9 71817855.27 71509804.54 2394026352 73522172.32 1176752466 72092281.12 1114836900 1552209551 2001157959 1582637109 1844548769 72694398.97 3254056079 75549366.24 73355208.04 158669957.4 74983945.98 74493377.08 71768174.89 71178610.47 71550011.28 13271991.92 0 0 18014551.36 18049005.96 13558209.34 13587609.94 13426381.5 1755483769 14361848.35 13805279.54 929445106.8 1439409344 2349709196 1572753915 13458836.69 1692507804 14264492.31 1596475482 1308473312 13161596.7 1102783154 14655265.26 18481895.04 18204005.14 794821557.4 1590680051 1302032479 16226898.76 14815573.26 1908116679 14650476.34 14521362.59 14103047.49 1849557358 14957142.96 14177635.29 2690665155 1752988800 1541794833 1966573966 15933042.86 15058781.57 17291979.48 17261749.24 13257913.3 0 14038144.81 0 0 0 0 0 1308980641 0 1933516905 2031187932 2418281699 1148414621 0 963904140.4 0 0 1282712202 0 1138015966 1322950974 0 72278697.3 2470716160 0 0 0 2317385227 423447818.5 0 934461523.7 989118480.5 1036542150 2125189735 0 1267608801 1181288778 1417187580 1415763505 0 1816598052 0 1381911789 739814719 1651130004 0 0 0 0 0 18205832.94 17343472.37 17908676.29 20423586.24 19802271.26 17768588.05 16377896.91 1080377923 77811424.62 133109430 2348323522 20193033.55 1193513449 206968750.4 1714653335 17473329.75 1308061045 19129581.71 1001212642 1201515700 18197344.18 752326758.3 20138366.79 20253300.88 1588525766 179482681.9 2153716363 1717595766 24551931.59 18533961.93 18241917.89 18099267.12 2847777528 1981729484 723158098.5 1721135320 1295867964 1266438857 1486616498 1611931154 19548880.71 19413456.65 19275898.53 17960076.1 17602381.03 18196815.57 231.0765_41.5 C05079;C07434;C18853;C18878;C19089 Nalidixic acid;Phenobarbital;Fluometuron;Oxabetrinil;Parafluron M-H;M-H;M-H;M-H;M-H Multiple InChIKey=MHWLWQUZZRMNGJ-UHFFFAOYSA-N;NA;NA;NA;NA 231.0765 41.5 2;2;2;2;2 231.0805_24.5 186740612.4 115334438.3 131438097.6 127925082.9 362344631.1 350333066.1 150290449.3 146494853 133605181.1 168065642.8 164998600.3 131194728.7 130351952.7 198366674.1 142298265.2 150484749.4 134427950.2 147911464.9 142787445.1 161218865.1 171484407.6 200031753.9 270555454.2 208596848.1 362541874.4 349861907.7 149577213 148434294.4 180031968.1 171388620.4 187065640 198356436.5 158040890.2 174428209.8 134516340.2 176740328.9 199301698.4 224877940.5 179084114.9 178975300.5 237489993.4 243960123.3 201977222.8 206670534.9 360286194 353632303.4 134039151.4 130135705.9 114237189 152730089.9 355754212.3 358160243.3 265180454.9 261443808.1 153253212.6 130201170.3 134570836.6 114386631.8 96572620.24 133173968.6 137897345.3 170353127.5 202528502.3 178824312.6 203196759.6 168105202.1 134968754.8 173894586.2 119606128.7 165162936.6 167360172.4 192521235 280730659 261917134.5 159431024.8 151833047.7 152872594.9 151443984.5 154581058.9 135702670.4 153461127 174979044.8 184119411 171375394.3 172188564.2 115721296.7 150603625.9 147303544.4 224901820.7 217678434.5 207353077 177177442.1 355338617.7 349026032.8 338716724.9 327435513.9 152352754.5 130127127.9 211414298.8 220278536.7 318485553.5 281694997.9 123110370.3 107901276.9 144209707.2 210316022.5 158661739.3 215748252.1 203183643.7 104675156.8 123120988.7 133142063.5 215385834.6 136862871.3 120287009.5 158719172.3 164668203.3 169551515 122504089.7 166156131.8 314870348.6 291526139 205248198.1 177615267.2 90945603.31 128324415 194883717.6 132265066.2 171801140.7 97958713.35 241563295.2 150453456.1 154658413.4 187974478.4 231382849.4 205117220.6 186217221.6 226179161.9 225503301.8 358790876.1 368402878.6 359096554.7 215907559 226769297.4 142913562.8 99428513.88 71048297.25 74854379.35 270595453.8 253379552.7 198143376 158762071 145757099.1 175678841.5 237682622.1 227883562.6 206409087.4 172084747.8 130083310.5 138791075 345868125.9 240721734.6 246538838.8 212459326.2 160924299.3 223435643.3 156499957.4 230908355.2 236864721.3 223762923.3 172795233.9 216594834.6 165154659.5 135293464.3 280010661.1 240167019.5 233144579.8 164528467.3 263375160.2 190959447.3 241724638.4 214347363.1 185346665.6 189833008 255601699.4 309928267.4 310617533.4 73681100.79 66785373.58 95623572.41 118617943.2 231.0805_24.5 C18259 1-Methoxypyrene M-H Unique NA 231.0805 24.5 3 231.086_132.5 982575.1347 216615.5607 365834.3478 284832.6853 354053.6173 356950.9204 596344.7651 732851.8227 406884.8831 545260.1117 371177.5414 363170.5067 355745.3068 0 382441.3315 464277.4427 396681.4062 531404.6558 555630.2568 359191.0478 480955.3356 417740.7875 508594.3886 561780.9915 605061.8409 692350.3583 800297.8104 539548.7604 327309.7922 334453.5715 561774.3437 543877.0669 460516.4093 562693.3135 505626.018 468223.6629 452714.188 476841.9724 0 339960.1093 0 443066.4298 355816.849 459298.6081 519903.4466 219952.4055 384869.9696 400617.18 477597.9144 484345.5045 358573.8152 600759.7007 518687.0541 329423.675 345790.2728 341577.5979 375220.2794 473262.5411 529731.7233 454837.9522 472372.2023 608854.1252 527201.2782 882232.5053 494712.0482 803826.523 665413.9369 584649.3545 432646.4961 349256.2119 465351.4497 440253.9468 741317.7161 248845.4574 405433.4012 292938.2915 333356.4835 340244.6425 304345.4786 423850.9695 502483.8446 463419.6698 382327.0342 511305.2197 297890.3625 633339.4006 0 616968.016 448439.32 0 438146.8115 503028.898 635358.4593 542094.9875 381970.8986 560123.5512 274925.3647 426447.7375 293043.7486 354572.5696 315569.9333 109562.3051 0 327500.1072 492226.3174 0 0 533781.8528 651905.896 317125.3738 613026.7238 574533.3336 570298.9649 608979.09 460483.0875 0 668381.3215 303933.5421 0 459907.1504 475799.1147 216450.2744 0 555341.7013 525378.9515 761401.4854 366180.2324 451114.7049 426841.7277 560323.3518 578908.0955 0 429559.1315 0 778104.8574 0 455958.0142 0 562843.9315 0 418679.4271 262491.0394 570618.3979 325091.7053 412800.3546 415728.2002 374286.4188 484128.5813 299843.8926 506713.4279 652729.3487 514108.6233 484614.3485 496478.3061 601136.7339 228411.718 654346.3546 444035.0441 489521.5582 401998.0685 445310.0905 378049.0812 591627.675 0 0 657344.1369 359204.3461 405843.9102 607334.8865 353310.9994 436393.2684 501322.4843 416073.1171 470833.9395 253854.2361 354274.5855 413335.2238 0 422876.0757 436941.1427 0 0 424890.1241 0 598850.7815 649619.9212 389554.0739 428178.8492 354163.6798 458504.1778 405140.7678 231.086_132.5 - - - - - 231.086 132.5 4 231.0977_30 0 0 0 0 1236643.504 1344287.893 425440.702 696025.8146 2442861.614 652501.17 811363.7105 3373711.214 27155183.96 945902.1698 822394.2863 900263.5846 2321939.328 578168.4442 652616.672 415939.8882 1218380.294 4096665.011 2842870.607 1174651.605 1146123.481 1592903.659 843395.7716 2466152.705 783352.0813 1139335.543 1734780.322 1203283.596 1764824.729 997634.262 695416.8044 2252386.736 5998532.49 2558835.764 0 1075886.107 3221915.576 1880585.186 610628.4584 713215.1688 1106863.043 1213090.192 0 204504.1063 273760.9907 578813.1168 0 0 619234.1509 555456.2823 645995.9916 637203.1239 750548.6212 3037267.268 948333.5494 4293087.033 1786984.795 2562878.709 2862562.443 2483346.114 743103.859 1518853.974 842854.2817 3028048.64 1131670.81 1190439.36 1632372.11 681132.8543 530355.7638 524368.9678 1907318.174 2960670.994 3013876.496 994234.0626 834945.6639 3062021.974 1095072.896 688837.8477 1531537.703 2739527.488 597936.8998 27150559.63 1479852.006 2247754.537 2394811.527 2918663.756 815093.5015 903339.0168 807251.9537 977833.3187 0 0 0 0 0 0 0 0 101866.1287 0 22437758.54 3847647.671 4336789.363 1886163.939 0 4075341 520355.5803 0 636589.6752 55758.36065 1864499.754 3219436.094 0 0 0 212717.4493 0 0 6922112.725 703745.1298 4267303.577 773549.4691 3680343.335 135600.9859 3652372.915 7207280.199 3200458.144 1781396.038 6215746.81 5012063.509 2959260.655 2438690.181 180744.079 2191509.304 3039685.434 0 0 0 0 0 0 0 0 0 0 0 0 0 4425282.62 0 824825.4155 7935967.992 970031.8636 1115373.146 1649964.409 4205895.806 552880.6383 1537653.402 1037706.186 1312847.185 2452795.412 1466859.3 0 0 0 542812.6204 1599361.551 4754771.062 2794830.921 1713278.897 2973278.656 4301276.554 687590.6761 3165291.355 9377488.021 878623.4336 17446419.15 2227207.79 792481.523 3575547.426 2544085.729 0 0 0 0 0 0 231.0977_30 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 231.0977 30 2;2;2;2 231.1226_155.7 355105.5101 516496.3166 553713.1512 378041.886 235766.0568 603437.8037 211371.4842 244306.8321 287066.1238 471893.159 381312.8076 332100.4644 496291.4047 587823.5525 264418.8002 274354.8515 558936.6927 248391.5716 527542.5841 219430.772 394370.6232 498231.7278 261064.5165 534124.9905 649533.1735 433979.0857 418084.7253 291488.783 267826.4228 241797.9864 144821.9148 292471.5606 352776.4836 378454.544 419574.3824 391798.5373 318119.9173 580287.4333 493365.7488 431235.8042 494745.2147 248751.5295 490318.084 201932.7305 238615.6968 338295.1256 631875.4347 310499.6376 277796.0106 687709.8642 665077.6261 696790.1683 207855.4515 288734.1335 334976.8674 273945.957 304108.0647 275672.1179 357494.165 438349.4799 247418.3707 372019.6202 704354.1412 284371.1288 731267.9151 407144.3813 370456.5549 392069.4849 442067.9964 499401.2312 272566.0387 292672.4264 224103.1205 285399.2784 303312.3224 372381.4935 386770.5357 186772.069 349845.2497 592434.8772 394319.0359 174048.7176 530718.7442 385333.1472 133702.3711 222247.6515 174762.5174 134639.5787 594736.8461 457083.8436 223152.9663 201577.9287 418622.3328 269985.2443 257776.9149 528825.0669 468362.5438 472174.0917 547618.6036 349126.06 402727.0778 517913.3766 543608.5533 562535.8954 180609.7435 415834.0617 348988.6827 458597.4653 397584.2198 295977.2778 629225.125 270849.6995 377620.8314 376445.1893 371398.2394 412261.912 357176.5373 478775.7083 0 804459.4449 132374.1177 186777.8965 233088.5342 345269.5991 599023.9747 348728.0926 423226.1521 116097.3885 314251.8647 275625.3081 371113.9282 381090.4175 284600.0526 293625.9937 374230.4292 260350.6648 379659.9875 273466.5228 261750.3768 206870.3001 424474.6638 153008.0095 411065.6207 438217.1668 456993.9913 490504.1679 534581.8567 590163.2631 179043.5543 275842.4225 274492.9331 432131.5883 439549.3724 457343.9734 76144.80294 270149.5165 289411.8801 303577.1112 176637.3199 333459.0823 482673.1624 247832.9874 514034.2826 443264.325 439116.1327 332790.5818 339711.0309 415660.3979 258010.7234 343942.9695 309362.9461 487920.5238 316386.976 502223.4954 288130.3427 501041.8657 414427.7124 0 292044.5598 426648.4152 0 285820.343 309383.5153 321723.7769 277435.0697 234281.1605 731378.8453 483374.3533 348197.3138 174014.3738 687958.6378 231.1226_155.7 C17063 Salicifoline M+Na-2H Unique NA 231.1226 155.7 4 231.1378_170.1 0 397506.63 228458.0954 157687.4479 0 0 0 522876.0293 0 0 371367.4779 285848.2075 268758.9021 0 304569.4852 0 347461.3138 0 0 231264.8405 0 0 0 0 52752.57138 0 0 0 239285.5697 256485.7468 0 325722.9187 0 237016.4607 0 0 0 0 0 193837.3355 0 330072.0024 0 0 266268.5513 0 295596.2287 159467.0822 360495.5212 205814.5566 143461.8812 214236.6075 231652.5723 0 334592.9613 0 404133.5986 0 234069.0344 0 0 0 0 0 205997.7096 0 351715.9934 0 0 389570.2277 0 429637.6075 395909.45 218218.1782 0 0 0 339039.4158 217947.8362 0 266650.1052 0 331795.2572 0 0 398972.8286 0 0 0 0 326484.9403 248572.6612 0 187165.9962 284428.8288 237096.5666 31848.32938 191231.0879 98105.48591 148591.3033 317242.899 406114.0026 0 289913.4157 0 0 0 0 385433.0537 0 253115.5597 321146.6991 0 291204.2736 0 0 269501.3355 0 0 0 375237.8228 357422.8315 0 0 185889.2647 0 0 0 0 273121.6946 0 0 0 0 268953.1893 0 519918.952 0 0 0 278857.2926 218146.6191 109136.948 245859.6286 207387.3885 233414.5902 232210.6003 277586.3979 358679.0074 448841.3631 322567.0877 406860.0704 0 0 0 0 327017.1838 0 0 0 240339.2433 0 0 0 0 400541.7677 0 260940.2263 343131.9821 207165.4324 124313.6599 0 0 202071.6528 241865.075 274189.0931 297164.145 0 0 0 0 0 0 0 0 128873.8884 0 355634.1884 254286.8598 138050.8115 99813.39851 231.1378_170.1 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 231.1378 170.1 3;3;3;3;3;3;3;3;3;3;3;3;3 231.1415_41.4 0 1489034.532 4190986.406 3090229.53 3798504.788 3540660.057 5110459.574 0 23228235.08 13197025.84 0 0 1253736.288 0 0 15140206.22 0 3706755.075 1104462.162 0 3938074.643 17892465.55 12986268.62 0 4026226.044 4758671.229 15169600.38 4229163.768 968443.0129 0 24130487.99 0 11863388.27 0 11356674.76 15585760.64 20156454.2 17820417.95 19400702.3 0 33737957.83 2663869.417 0 1741630.07 3861726.861 4211817.214 3798994.085 3463873.891 0 0 5799591.567 5094175.195 2086378.161 2047743.129 0 0 0 17398782.92 0 0 9962653.903 14872180.71 23672512.44 15106696.09 0 16653136.73 0 15701876.57 13227992.54 0 11008585.54 0 1840116.536 1857392.961 7402251.682 16492281.8 13902179.12 0 0 19388084.72 0 0 0 19073847.39 80960.62174 0 28030148.74 17849237.15 17047204.73 21934234.81 410251.1781 0 3170424.197 2963542.307 4257420.571 5488321.214 0 229228.1705 1761998.936 2019851.48 1387739.636 1275964.365 13563230.76 0 20708916.15 21729387.42 25868165.78 12400638.65 0 10530903.98 0 0 15028043.98 0 12307339.64 13938671.76 0 465449.297 25806214.09 0 1338646.282 1223009.61 24596608.95 4584578.065 0 9629734.943 10902743.84 10652057.19 21856818.59 0 13653304.71 12038734.51 14819290.56 15396611.98 0 19613562.64 0 15968128.59 9428086.186 19340553.92 1465939.95 1675436.585 1729005.155 1796815.099 259721.6311 0 2991742.516 2966392.98 3072722.576 2844979.024 0 0 11338084.66 1278483.912 2674593.193 25567433.54 1587190.155 14373589.36 2437509.317 17537590.87 3133762.889 15883015.65 0 12631156 13173021.99 2674851.011 9175655.676 2980199.221 2779476.449 18127922.6 2002422.375 23620375.77 18767383.09 0 2773348.062 2531776.692 2575257.593 28380318.86 20499824.81 10654961.15 20004979.69 15116842.22 13821446.86 15798961.15 19416656.75 3441903.578 3461695.949 3231736.991 2837272.279 1593916.277 0 231.1415_41.4 - - - - - 231.1415 41.4 4 231.9021_26 2515199.333 1042920.277 1744960.999 737861.9228 3233227.951 3090768.397 2568350.028 2765353.647 1932014.232 3130900.835 4759807.426 3291906.243 3253558.819 4549649.186 3581199.667 3332982.566 3205590.611 3325351.34 2343436.987 4128228.543 3432622.79 994156.826 3012450.106 5127299.258 3335851.707 3099730.951 877493.0498 2875702.338 3886636.416 2662969.658 1739847.665 3931215.231 1812976.685 2788259.601 2885935.793 2906086.351 3115823.219 2762176.232 2448200.563 3364361.52 2802256.32 2848995.959 4439655.3 5051996.813 3039343.582 1932583.278 786173.9503 861074.7352 4172214.4 2895457.683 1462189.635 2337371.509 2193504.144 1881028.736 2400907.026 2207889.123 4092767.804 2096238.435 3568146.221 3137018.556 1689583.482 3129122.193 1882642.949 3833766.876 3132386.775 1694619.07 2560870.227 2806899.331 3487732.936 3905705.627 1256867.624 4097265.771 2951503.347 4256223.679 1762308.896 2101464.606 3051962.339 3299406.962 3636719.691 1399405.637 4926321.096 5371842.526 3120063.068 3323985.104 1953093.867 2093467.544 2876371.989 1965709.531 2802562.548 2381301.621 4959349.779 4717160.725 3339816.353 2895540.472 4140176.904 1348342.508 2332738.376 3653286.317 3261541.996 3783585.474 3865087.365 2354129.425 2235233.608 2817600.286 3164609.895 2699088.856 2680317.171 2473740.313 4888750.271 1629481.728 3218427.852 2758041.62 1904206.765 2193328.091 3507831.815 1765306.613 3723994.304 3216396.046 1357566.808 2567757.721 3077890.173 3412611.787 2227628.909 2831533.58 4283852.837 2950973.473 1515700.403 1897217.507 1172325.505 4840638.753 2968879.936 2714200.039 1521682.06 2596551.005 3587204.037 2166852.783 4824729.121 1844874.561 3847889.262 3914078.591 2439278.039 4997657.699 1524705.922 1247831.254 2360605.344 1564137.219 1088687.912 1248984.515 1699984.195 2778148.098 3163407.241 2917419.777 2797901.375 2930125.637 3248263.946 3293366.583 3359978.564 3941555.729 3577178.788 2884650.443 4109215.09 1865399.53 3271357.064 2601997.056 1561205.617 3377906.662 3414286.495 2623897.604 2747801.515 1378980.18 3644849.618 3377516.424 2512912.351 3142501.253 5758566.971 3419739.854 4179185.556 3356812.627 3878032.859 1011252.147 2216769.094 4220238.273 1748504.784 2749375.644 3646050.867 2992147.989 2446151.217 2017766.02 1019743.828 1587234.195 5407812.336 231.9021_26 - - - - - 231.9021 26 4 231.915_91.2 385726.3136 709492.8314 0 0 0 0 206282.6657 196972.1518 0 0 0 201829.4192 0 203193.4075 0 203958.7101 0 214306.6564 125852.1005 259367.019 174196.9424 195978.4605 0 0 77015.97799 0 221341.2965 0 130961.1298 308357.5153 181151.4461 222290.5789 187417.6672 205503.3392 258396.0329 0 0 259203.741 237096.8914 265925.5153 234552.7834 297260.6277 213059.3111 175446.8476 195981.4656 222532.9915 0 325100.9027 329318.0806 301322.2483 0 238292.4151 109772.6048 236549.1113 298068.7783 235610.7518 276321.9203 206013.5081 337334.6486 293676.7294 248852.3476 289015.5266 289675.0504 433526.3685 383454.8417 287576.4247 300613.541 281110.5355 215824.6507 314451.5353 239991.5699 253276.1528 243556.7936 136913.3837 225167.969 305625.9993 247625.0834 191308.7996 158871.6921 212780.3074 226578.0255 296387.6317 154231.0147 98559.53841 171944.0502 130747.2429 201027.7715 127329.5697 238128.4055 228769.9836 91401.20733 235828.0113 225006.4767 291538.602 169534.4453 253132.475 355782.3386 312625.3909 218240.5234 226764.5571 111685.4993 124802.8153 134739.9818 107806.7897 273953.9884 216804.5723 293534.0856 126380.8804 350627.4568 401266.4536 131936.134 257570.4539 232388.2656 191800.5267 220161.6636 318392.014 256661.325 297522.0827 177901.7843 282445.9964 387535.0453 232871.0526 177342.5359 302453.236 327058.1615 211934.2678 150518.2311 422255.2802 189224.4615 130446.9401 388492.2126 254351.0729 238352.2468 227403.4693 199125.5992 392970.6029 324464.0819 239582.8334 121093.0412 236234.5491 199751.7011 246365.0706 192623.5866 281801.88 232086.0233 218120.4663 270576.7012 198382.7151 208542.0932 270964.1682 269427.5936 247423.688 294259.8913 254704.2368 295593.5442 285199.9655 150378.2459 163797.6646 88132.89658 214090.9654 355220.0699 116197.0839 364381.261 174664.7273 221760.7407 237628.3178 280894.8196 325775.7023 294706.3972 252571.0176 207770.287 153320.8059 246716.7854 214832.2747 149368.3293 193283.8677 241232.8169 289830.8028 221559.9694 229555.6315 337057.992 337359.8331 286600.4771 166660.8545 119869.6146 326136.1913 220254.4674 273513.9829 243423.5111 306073.9218 458398.1261 231.915_91.2 - - - - - 231.915 91.2 4 231.9356_201 0 0 0 0 0 52408.97461 390972.5635 261177.2872 298201.0814 587843.9566 493770.3055 438617.2261 258490.8642 481887.9714 152157.016 366653.6509 487465.352 382841.7242 473801.2275 434691.046 462041.3427 642854.9134 640688.476 187453.63 570488.7139 644747.6205 310501.4731 145288.6599 272088.1673 209666.1427 180258.9685 513238.0536 457460.5165 291715.337 263346.7774 343753.9295 176357.2103 272046.1072 142114.8138 77147.81037 162274.8586 91605.31163 261195.6037 182370.7955 269731.1025 348593.5613 0 0 0 0 0 0 0 0 0 0 297887.614 426795.9497 376545.9919 368053.7235 359216.4312 387881.4425 304341.5748 0 213755.6549 195592.6491 328658.1419 285503.7588 315589.953 298479.7055 298646.5034 338179.4959 296395.1407 343097.9914 255276.3443 353362.7249 361823.1576 358006.9427 349489.9131 362133.0805 357968.5765 289043.2471 275662.4142 299030.4377 301147.9268 296411.7389 160484.289 334548.0376 347042.6378 314568.4863 240417.1874 322213.1605 294766.3448 252034.5344 0 0 0 0 0 0 0 0 0 0 0 218972.0027 0 425123.1268 362159.7649 0 317866.5222 0 314529.0164 511610.7273 415179.1118 294323.1666 447866.7555 502292.7934 287549.3839 272990.6099 226866.5183 332596.1542 451040.1739 228917.6107 394827.8934 439948.7419 309807.521 0 299828.0599 516519.0116 0 222428.1931 532925.3619 487014.7431 190276.6213 256383.1331 386517.9818 534676.955 175018.0863 225881.9939 315953.6296 363321.9179 0 0 0 0 0 0 0 0 0 0 0 488207.4142 255898.59 0 0 0 224531.3512 342933.6194 356363.8184 192365.1796 260000.0117 298320.8394 273428.0109 237039.4259 569745.2832 271142.3693 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.9356_201 - - - - - 231.9356 201 4 231.9541_88.7 273790.5452 213539.2972 126927.0784 0 199716.9384 201358.0376 216411.7276 162831.4451 0 215254.9655 0 0 0 183226.0197 0 176510.6023 73871.9651 198904.7869 180639.4133 190760.1044 0 237968.856 0 0 128516.9205 0 166164.9008 0 166367.0337 193032.9414 208081.9979 185184.7977 240807.115 201448.6789 162445.713 118557.9647 175934.4655 187130.3995 190170.9362 107524.6348 171688.9503 163446.5316 212951.1425 278702.2593 285688.8765 0 336334.0326 525378.8462 412595.1925 214252.8156 0 283991.4869 107340.5909 208279.944 112530.6738 230248.3124 252917.5083 68946.33049 288811.7547 0 298060.6979 262874.8021 328390.2947 343837.4039 223663.7015 130164.2064 101349.1097 104608.9474 247504.1108 146010.8268 96858.66637 196856.8517 165506.5016 135858.7268 64887.07427 230772.1513 172396.3882 160418.5732 224813.9297 212841.2619 332252.369 82623.1573 281044.0519 232396.3289 146592.0781 197217.5601 280928.8311 184415.7778 97687.38499 152227.6023 198033.2124 141562.354 152584.3512 184686.2101 648441.5835 54903.25203 208425.6528 196440.1212 442609.5007 555433.1507 170055.6942 154385.5679 220899.6196 135261.0432 159530.2522 153766.3401 181872.2433 128524.7947 197130.6002 0 197324.6097 254535.9368 190368.8844 215148.5842 169427.8819 162967.1954 205674.456 167318.6729 118504.1207 165897.0815 190047.8245 224810.9989 146685.8535 135467.9294 256634.8443 103373.6726 178455.0444 143011.1199 203779.287 282650.7106 212706.8694 206579.2611 115004.7968 147488.5033 158799.1398 134310.168 149644.0685 164336.4214 115917.0418 215725.1758 149243.1728 149664.3851 207689.8079 555508.265 441422.8381 653167.7862 184596.416 183020.9086 191470.4374 182538.7839 138505.1326 107990.8085 140514.1879 120170.6306 208057.3893 241567.6872 109327.4801 273305.3369 251456.7085 209243.4727 201846.0363 135180.0509 189251.2875 290299.1194 212745.8597 147019.4306 236729.8431 147901.909 201113.3363 157791.3351 217329.0804 244734.4895 182660.6306 135645.5786 270317.4592 147314.1298 165799.2199 144666.2896 143086.3293 242667.142 164220.474 224690.0842 213147.4279 277573.2133 208066.295 268911.9705 85884.31826 114573.9764 406229.6673 131340.2576 246792.1216 231.9541_88.7 - - - - - 231.9541 88.7 4 232.015_43.3 576152.8549 0 0 0 0 0 440777.7665 0 2262432.845 1125475.789 0 0 0 0 0 1309542.88 0 0 0 0 0 1554042.37 815630.9775 0 0 0 1584233.777 0 0 0 2337376.695 0 1016307.316 0 906715.2246 1458325.29 1898902.209 1450102.288 1808118.351 0 3227766.914 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1718913.209 0 0 476179.6268 1258755.042 2557565.414 1471384.045 0 1913966.76 0 1447638.551 1031786.879 0 807974.7888 0 0 0 300380.641 1439801.314 1049640.121 0 0 1868197.058 0 0 0 1817665.971 0 0 3099577.946 1538258.409 1442260.621 1998323.063 0 0 0 0 0 0 0 0 0 0 813928.8309 0 1373444.61 0 2219639.099 2524158.974 3088382.701 1305466.673 0 1150087.199 0 0 1335812.805 0 1278868.183 1394302.547 0 0 2917811.503 0 0 0 2647930.858 413585.3551 0 860819.1036 1087492.398 1073042.914 2347039.971 0 1373947.794 1212901.232 1500001.789 1650952.603 0 2014333.923 0 1573395.221 771029.9206 1739514.145 0 0 0 0 0 0 0 0 0 0 0 0 960703.683 0 0 2560963.193 0 1099688.624 0 1707099.302 0 1064237.705 0 905555.3136 1213553.888 0 607348.9398 0 0 1455903.653 0 2138838.07 1802375.519 0 0 0 0 3142086.647 2939788.178 578619.1863 1572955.996 1251007.868 1175557.124 1516987.835 1505764.556 0 0 0 0 0 510497.9008 232.015_43.3 C14266;C16394;C16395;C18937 p-Chloroacetoacetanilide;4-Chloroacetoacetanilide;4-Amino-26-dinitrotoluene;2-Amino-46-dinitrotoluene;Fenaminosulf;para-Dimethylaminoazobenzenediazo sodium sulfonate M+Na-2H;M+Cl;M+Cl;M-H2O-H Multiple NA;NA;NA;NA 232.015 43.3 4;4;4;4 232.0577_26.4 9719750.898 13596467.65 8334162.518 8265498.125 605392.5341 481787.2456 0 195407.5915 364861714.5 1791231.257 1087691.3 2520652.305 4965071.802 3811002.529 2084321.621 3736123.531 3945002.835 0 522445.1882 490650.133 59714251.64 978943.21 3137396.16 1571100.369 0 0 3304709.523 2003541.021 96176750.55 405938.6638 1382353.968 5696831.55 41487057.78 2359520.879 1650168.057 8707791.997 5476907.713 2922834.667 0 175158603.8 0 3527741.987 558390.7451 0 0 0 9705371.924 9471442.6 13955876.64 44774606.67 31522253.06 33531035.3 4984537.989 3783632.996 2898419.046 1299804.948 6767859.686 28725873.48 0 28475512.81 0 0 0 0 0 332053829.6 0 8260723.783 2755838.356 2766019.257 0 0 1188510.583 0 3587982.946 0 0 49920.31359 0 15251937.58 8331118.114 0 0 48535246.21 0 144866884.9 13975524.17 3610181.596 0 938895.973 0 21188238.78 0 1684271.467 31548826.25 31071893.47 42475718.88 16789389.25 13284184 13910596.32 3932125.455 3190816.042 5072987.77 1186820.776 15845717.78 2322548.241 2386592.906 2287264.616 2184725.599 2637272.514 42465943.33 1895617.407 2469203.273 3668114.472 50101185.39 7906780.941 2884893.423 5269994.534 162890704.6 1857983.325 2401054.231 1084249.701 8621973.909 7289868.274 10253645.15 13503569.35 2058128.439 377576032.8 11345243.05 9360473.152 2199781.149 3461698.608 7494591.029 3387508.839 7736929.688 2635902.626 6502161.131 5714363.102 1760114.156 1706917.881 1154411.107 1535726.154 14238316.52 13912960 18766401.19 28832960.05 22016101.88 24585742.51 2405943.578 1805303.877 2373790.554 5292874.499 3219921.998 4331970.586 3509203.573 3031771.805 1858157.655 4550885.928 8921395.452 35931671.53 2451018.874 3143592.681 2278559.457 1646557.525 3787395.182 20348322.23 7320801.46 2179212.557 3021011.78 7493357.975 6594019.142 4931468.297 7409607.652 389298958.3 4656790.096 16934995.49 2499487.775 23481833.75 21827743.49 10900473.33 5136446.91 22025014.15 3542059.473 2581413.522 2809255.134 2020280.221 2023646.775 23069607.03 20997002.34 28422087.87 24227147.32 232.0577_26.4 C07194;C09946 Methyldopa anhydrous;Methyldopa;Enicoflavine;3-(Aminomethylene)-alpha-ethenyltetrahydro-4-hydroxy-2-oxo-2H-pyran-4-acetaldehyde M+Na-2H;M+Na-2H Multiple InChIKey=CJCSPKMFHVPWAR-JTQLQIEISA-N;NA 232.0577 26.4 4;4 232.0733_42.8 0 0 0 0 0 0 4087317.638 0 13677164.06 8555344.697 0 0 0 0 0 9312559.153 0 3141412.599 0 0 3378629.363 10817524.92 6528629.396 0 0 0 9432211.355 3655106.591 0 0 14290385.88 0 7652875.686 0 7421589.982 9787256.763 12241711.4 9824468.4 11544678.82 0 19347339.05 0 0 1980784.892 0 0 0 0 0 0 0 0 0 0 0 0 0 10388390.84 0 0 2988151.073 7601774.865 15653563.27 8166531.352 0 9813502.247 0 8719954.025 6699368.956 0 4656218.656 0 0 0 1985872.996 8961550.079 6471559.866 0 0 11716033.88 0 0 0 11374434.21 0 0 18860794.14 10367217.35 8466424.53 12544102.92 0 0 0 0 0 0 0 0 0 0 0 0 8545453.277 0 13634246.37 13891821.4 17271868.36 8172423.752 0 6906165.907 0 0 9132712.162 0 8003847.005 9295772.62 0 0 17031231.35 0 0 0 16254657.66 2606396 0 6206463.803 6869288.761 7169892.044 14694888.13 0 8942549.234 7912251.35 9605288.491 9680936.774 0 12615905.37 0 9650986.175 5155790.98 11024408.06 0 0 0 0 0 0 0 0 0 0 0 0 7811861.338 1827183.779 2104577.527 14694477.02 0 8516129.721 2482349.848 11222229.41 0 8670211.94 0 7276367.886 8624804.563 0 5926098.747 0 0 10170464.52 2127380.425 13475341.14 10944994.74 0 0 0 0 17851086.27 17820947.19 5626537.376 11300618.44 9313186.049 8736401.673 10011925.7 10951116.39 0 0 0 0 0 0 232.0733_42.8 C05079;C07434;C18853;C18878;C19089 Nalidixic acid;Phenobarbital;Fluometuron;Oxabetrinil;Parafluron M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple InChIKey=MHWLWQUZZRMNGJ-UHFFFAOYSA-N;NA;NA;NA;NA 232.0733 42.8 2;2;2;2;2 232.0811_41.8 7749442.279 0 0 0 14843762.67 13217501.09 63209437.54 6461347.238 280619138 166864231.4 6705371.284 6833756.912 7676456.435 0 6498907.046 183040021.3 0 50181887.89 14198304.56 0 53930262.1 220730542 120606174.4 7563530.826 13999798.18 13967302.36 188921703.4 55230319.91 0 7106482.366 298669840.7 7608595.096 145807597.2 6208410.687 139608678.6 196528438.6 252101812.6 200600515 230370483.6 7921683.451 413575414.3 12546814.64 8184428.938 18652293.29 11166857.57 13575032.08 0 0 0 1452313.18 4725190.455 5003880.438 7784428.786 6953077.805 0 0 0 222749479.1 448601.9521 0 119171078 183435637.6 303579288 196077169 0 215033161.1 836634.9211 204189604.2 164931744.8 676222.4799 141372722.9 1497357.942 5967968.081 4350600.622 101920877.8 205310597.1 167867016.7 919866.1409 1140550.101 242278236.4 2510814.021 2208507.498 1665262.751 236326020.1 396251.7159 1041210.254 341152856.9 221616830.9 199714968.5 254263124.3 2220281.064 1529360.106 5113132.508 6281127.439 4614048.484 4623090.947 987149.0573 0 0 0 0 0 166423300.6 0 249832171.5 262417325.1 316676905.2 156400421.7 0 131466985.4 0 0 171220537.1 0 155101335.9 172435183.5 0 11875945.3 320987253.4 0 0 0 294934957.6 58716133.87 0 123250438.1 133962565.7 138089731.5 277421985.3 0 172003655 153475702.1 190148213.8 188364815.9 0 234533290.2 0 184882599.6 105243439.7 210921120 0 0 0 0 0 3842188.848 3461496.929 0 6727249.454 6468754.701 4522536.949 5422829.013 143848316.3 11553402.61 20321642.52 298846992.9 5440388.21 155725377.7 26865793.93 223106691.1 6501563.393 167295375.5 5894156.291 134652851.4 164804931.3 5403770.321 103493438 6783345.385 6303286.837 200959815.3 27287379.85 272733640.3 218368657.8 4873280.732 6503290.855 7353966.704 6731405.991 363402511.8 255749453.2 98968343.91 224383472.9 180825693.8 166693356.1 198525256.7 216128320.1 7547112.858 6479701.714 3531551.765 3820238.408 4031662.701 3309371.652 232.0811_41.8 C05079;C07434;C18853;C18878;C19089 Nalidixic acid;Phenobarbital;Fluometuron;Oxabetrinil;Parafluron M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple InChIKey=MHWLWQUZZRMNGJ-UHFFFAOYSA-N;NA;NA;NA;NA 232.0811 41.8 2;2;2;2;2 232.0886_187.1 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 179410.1464 149590.6005 0 104802.9544 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102053.9385 0 0 118256.2886 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147427.3654 140257.5742 0 0 0 0 0 38714.93987 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22111.51089 0 0 0 0 0 0 0 0 0 0 0 0 0 90501.04487 0 0 0 184559.4712 179367.9785 0 0 0 0 0 0 0 0 0 0 0 0 0 104193.6916 158021.5822 0 0 0 80422.867 0 0 139330.4044 0 0 0 94408.45541 86649.36318 0 0 0 0 176188.0407 0 102537.7086 135382.0213 0 0 0 0 236864.5576 0 113274.9726 0 0 0 0 0 0 0 0 0 232.0886_187.1 - - - - - 232.0886 187.1 4 232.1007_20.5 0 0 0 0 0 0 0 0 0 0 0 271442.9192 2157967.559 0 0 0 171462.8547 0 0 0 0 0 0 0 0 0 0 0 0 0 171983.9323 140409.2268 0 0 0 219684.3555 401190.6993 0 0 147027.5845 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179116.4245 0 0 1932241.826 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1487520.388 0 0 0 0 1275820.639 0 0 0 0 0 0 0 0 0 50885.98553 0 0 0 0 295780.0576 0 0 0 0 642401.3142 0 0 222285.3273 0 246822.7847 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192800.7066 0 0 0 0 0 0 0 0 0 0 0 653318.1996 0 0 165313.5858 246461.3863 0 0 0 0 585875.3663 1529509.265 0 0 0 0 0 0 0 0 0 0 232.1007_20.5 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_[-0];M_[-0];M_[-0];M_[-0] Multiple NA;InChIKey=VWXQFHJBQHTHMK-LURJTMIESA-N;NA;InChIKey=MKYPKZSGLSOGLL-LURJTMIESA-N 232.1007 20.5 2;2;2;2 232.1441_43 0 0 0 0 0 0 441754.1913 0 1853401.081 1013852.236 0 0 0 0 0 0 0 0 0 0 0 1350475.436 750451.5901 0 0 0 1114572.478 0 0 0 1997092.387 0 937377.4681 0 781626.0967 1325683.114 1732729.192 1272126.302 1578724.819 0 2681267.918 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1605513.226 0 0 593111.2176 1183441.494 2195320.45 949394.3751 0 1242371.716 0 1357853.603 959812.7694 0 811493.0033 0 0 0 483077.2864 1443251.945 1059394.667 0 0 1654891.886 0 0 0 1675416.894 0 0 2696142.213 1583494.133 1398281.699 1801660.133 0 0 0 0 0 0 0 0 0 0 0 0 1236259.745 0 2006855.334 2129135.648 2561465.836 1101576.648 0 886213.373 0 0 1176333.342 0 1073044.273 1234687.072 0 0 2563366.931 0 0 0 2299784.407 323908.7229 0 716944.9247 904943.1302 939017.3944 2055073.957 0 1202525.476 936466.0237 1316595.236 1350540.947 0 1811394.44 0 1252999.264 684186.5384 1597557.546 0 0 0 0 0 0 0 0 0 0 0 0 845984.5303 0 0 2063922.467 0 943857.722 0 1471383.613 0 1045195.265 0 825621.0811 1017068.514 0 587415.8148 0 0 1236738.218 0 1931320.387 1539164.535 0 0 0 0 2647427.744 2568687.542 442261.8256 1451718.471 1131163.171 1047318.133 1312201.853 1420357.84 0 0 0 0 0 0 232.1441_43 - - - - - 232.1441 43 4 232.8784_78.3 583686.9826 596040.3549 877891.2327 0 375369.548 402973.9429 449755.5249 379338.9631 367058.3369 383074.3994 401387.9919 383789.3819 376141.8198 364201.8101 363261.9243 381356.8531 330899.1094 337885.5749 275294.6827 362352.1013 333526.1951 395494.2784 306410.1778 367259.1333 369895.8618 384206.8568 349776.52 353937.3723 372818.7535 343212.918 375052.1876 421819.0219 388096.5773 425662.2302 432027.3048 365928.432 372937.5864 341780.4004 375935.0677 414816.1069 425171.3001 394039.3556 435452.1874 428606.3927 471396.438 369014.6834 296706.5801 0 292831.7492 316401.703 0 0 366422.5887 405588.03 406560.9871 394108.2616 413672.2947 413595.5352 417676.6502 406854.7631 453765.6824 395947.677 431171.0547 426692.88 547488.6579 466378.3571 481382.6334 438265.0814 424730.0867 421243.7576 436186.546 450800.9965 362127.2704 385254.7941 446121.8807 472930.8473 439217.9443 400279.9684 411228.8503 421463.5873 431886.8071 523310.6139 419061.5366 489099.1758 460941.2912 435175.812 421625.5458 469363.9408 408876.2312 441491.7945 441687.5112 436157.2086 258271.636 387788.2603 0 0 0 223495.2915 325206.3687 15163.68417 352582.0907 362685.9254 427103.6352 433743.8068 337138.7071 438950.1135 427175.5034 476209.2957 451922.632 283858.6521 398738.2952 289177.531 463626.646 421235.8872 298534.0641 437347.3902 447334.5187 456939.4103 433005.7273 471369.3258 357985.8758 371442.7093 418184.671 504353.9433 434928.0413 426396.7198 449562.4312 471503.5221 487632.1971 422515.8399 506904.6266 429736.3626 315488.5868 448014.086 476736.5408 460240.2571 466295.6255 332415.4435 490813.7936 465222.0553 395065.0697 398672.1511 92173.58378 0 127945.795 0 0 0 357841.6572 349286.6792 502928.7441 429993.1516 385401.928 428964.9964 449756.5789 457997.3985 425574.1614 407944.935 255030.5902 424319.7528 500955.8879 463216.0649 487310.2065 464555.4114 482880.8309 407003.943 422270.8606 403604.2063 386370.738 422171.8283 369540.0751 377680.7496 355278.3165 407868.899 394103.4145 491947.2902 275839.6054 450469.8338 567921.7267 379655.8313 451361.866 445862.0517 470165.3851 443170.3771 458672.8208 436444.7141 400302.7599 141220.0803 0 0 422914.0139 232.8784_78.3 - - - - - 232.8784 78.3 4 232.8786_191.1 0 0 0 0 0 136449.1333 280374.669 323848.2935 262584.472 297434.9105 307440.9656 249652.1208 228590.5578 327988.8082 209673.5426 322769.0599 262721.0757 293893.5743 359591.5112 285127.3105 297888.4216 315455.5856 311700.6039 299266.7589 311786.3858 313381.6057 275879.6969 319335.1939 304526.3229 0 297306.0758 314730.4857 336384.7531 357413.6218 271303.1511 112555.1488 318662.5343 329192.992 300731.2018 310262.0575 293516.4576 320578.8698 327762.8619 232180.1261 322320.0807 303074.1809 0 0 0 0 0 0 0 32048.03187 245478.5014 311927.8005 270867.4652 218190.57 264575.5293 313324.1341 380085.5186 238358.427 215683.534 308296.2597 326189.8029 201696.4275 328367.8839 294601.6855 312070.8077 231612.5486 255692.5934 310137.7177 264235.4558 288579.278 247876.2692 315459.658 300034.4276 319841.5076 342239.2043 282786.5257 289664.6763 368238.1535 320496.3505 322719.6724 337178.7412 336326.4486 289783.1461 289942.6394 275769.9686 272341.6285 234772.5105 256101.6785 326571.2834 290661.5097 0 0 0 0 0 0 0 0 210561.5314 203536.8258 263747.977 244778.8594 169713.2611 256304.6061 258824.7689 310188.6975 315946.1235 299276.9414 345420.0048 263727.7441 242679.3074 290153.851 205320.8224 271189.4025 281580.5507 317309.1203 354555.5462 293323.801 229461.7794 238252.9725 331813.1881 310414.3721 240813.2119 302800.5779 359232.0687 324169.6282 350519.0835 312477.3492 229858.6554 167519.1592 329835.6171 258304.9391 261951.9185 354999.1135 314467.9549 334400.0805 275049.6055 319594.6593 0 0 91228.10888 0 0 0 69928.81355 98288.1685 319000.3859 242238.6601 256982.0791 245655.8669 254338.875 264546.259 168990.3076 171298.0281 299896.5043 251347.5482 236470.3204 305878.0588 350618.273 332613.9863 319221.5688 228195.6077 284109.5416 305196.6506 262696.2909 357573.307 292603.5138 287699.8481 257281.8438 236609.8991 354678.1467 356063.2186 324279.1009 322242.8445 214724.8832 278159.8594 343271.4294 218029.7126 247276.4094 345257.1296 322765.9901 370846.4781 338683.1897 0 96745.24616 0 69886.36292 232.8786_191.1 - - - - - 232.8786 191.1 4 232.8957_30.2 13145162.54 6784174.989 9261635.425 9090404.329 15890359.63 15587095.34 16723936.8 15452266.07 14648411.52 14867408.85 14171588.33 12859140.43 12332196.43 15561219 14435648.11 13240845.24 11733712.5 13472063.54 16119602.51 14711959.39 14651262.7 15845078.33 12997099.26 17197554.85 16681301.05 14756007.82 13963433.6 13444702.73 15169188.67 15843551.02 15675856.66 16577825.63 14105618.5 14333313.92 13814836.23 13710651.01 13491984.64 14764600.1 15987822.5 14264538.56 14535100.88 17680760.92 13853606.8 12931708.85 13409636.74 14528746.03 9506903.675 9478070.982 7602684.432 6380541.761 8719831.094 8959495.085 12946559.13 13430543.65 15339155.69 14054176.58 15965548.35 15380957.8 15527371.12 14462285.11 15274893.94 16079305.95 16569137.93 16334629.21 15863984.71 13986200.5 13939763.61 13951571.65 13791341.01 16139458.42 15111807.17 16798866.6 13946464.92 12994548.76 15508112.67 14431587.14 14318782.8 13752626.97 14220700.19 14703339.5 15619938.31 14577803.31 14371482.86 15637874.3 15485376.21 13090529.7 14710559.28 15043158.65 15718660.55 16243985.28 15271308.81 14113970.24 14897937.25 14481031.77 8746179.787 8443688.957 6329964.119 6706587.903 9656852.913 9695050.325 13998609.16 13311193.09 14085131.09 15086996.67 13455790.22 15840776.35 15287711.74 18029954.82 18370965.71 13208338.92 13906047.64 13321175.71 14173360.2 13860879.62 13278443.75 15019949.54 16208857.53 15729378.19 14468686.7 16837649.32 14143995.74 13577762.2 15713459.31 14728184.14 11284978.02 13175618.74 15381472.5 15441418.47 15308310.63 11335256.24 15824233.55 13559580.9 13251431.44 13580093.94 17079112.53 14448327.86 15976685.65 14938955.05 15353318.94 16176711.37 14452109.89 15487224.33 9135044.914 9303810.135 6502346.066 6472685.888 10008506.77 9852498.713 14342204.81 13229334.67 16569987.42 14862723.58 13286094.94 15463688.88 16248061.57 15937674.16 16145143.11 13844404.97 13050025.22 14452473.46 17774280.35 15207812.95 15468935.9 15201323.2 14768626.59 14336668.76 13859831.96 13225000.43 13307960.06 14194638.89 12047699.11 13553039.27 11666243.31 13678929.19 15306390.9 15041626.78 15350834.13 13386769.41 16275018.15 14163809.98 15154600.6 15593672.31 15108599.07 15741104.78 16885011.37 14511420.2 14961127.16 9576240.38 9322284.027 6386186.824 14167266.47 232.8957_30.2 - - - - - 232.8957 30.2 4 232.9124_184.4 478389.3219 0 493760.6928 289455.6011 547618.6776 503861.2499 899674.6485 830958.1986 1132558.316 877490.3941 1357719.184 1301016.511 1050378.448 1070764.419 1093025.298 1181636.364 1188819.919 1080714.121 1466136.268 1312424.954 1434496.54 1091929.566 1045748.407 1328738.807 1478654.81 1406901.153 1449071.973 596914.1472 1264088.25 514005.3873 1354421.932 1539520.113 1608135.993 1059220.446 1132884.45 333716.8354 1341385.216 1517847.807 1523058.279 1423001.894 1446999.278 1522341.839 1028158.754 1158835.76 1399516.459 1598639.334 467623.0886 190383.3636 327667.5638 185875.9271 167140.6575 107554.6015 247410.4904 294723.8124 549690.9377 685893.1507 864624.0086 1043944.243 1062751.631 1141763.724 1097661.882 1147814.808 796542.1991 1670008.874 1883433.137 1576423.287 1532545.487 1452303.618 1473566.305 1482571.794 1399270.205 1423225.97 1394752.743 1436022.83 1318763.411 1272652.064 1284050.709 1369790.917 0 1409817.492 1317044.342 1399939.386 1282771.219 987594.6878 1422266.679 1358863.25 1375153.523 1371786.031 1317297.493 1428267.722 1328672.589 1334236.342 1520402.762 1419710.316 473875.7702 110902.9595 105577.4757 207454.1439 0 69783.37841 332612.2119 381067.3166 199097.0064 575951.4222 923443.9225 779827.2704 825649.4322 930754.1636 634529.1167 1267829.625 983186.9772 1416492.958 1389699.002 1427378.567 1315121.546 1360774.873 1383066.896 1343025.828 1388864.469 1388603.6 1536598.748 1483704.517 1085909.685 1491797.054 1396660.381 1425346.648 1433404.673 1355440.583 878163.7091 1356167.534 1430471.684 1552262.396 978217.0953 1409226.247 1407016.789 1468138.19 1042292.007 1542817.008 1091295.589 1434858.264 1611631.714 1779695.123 317049.9272 388302.0021 214012.2488 299581.6821 246515.0026 462669.566 500278.8364 626266.3182 641273.52 423346.6026 261968.1404 1131575.696 623229.0549 798419.8607 732755.3442 495357.5927 1405945.422 1189631.107 1494769 1633904.762 1526726.614 1051961.866 1397330.54 1557290.892 1501373.752 1674446.789 1636418.919 1350368.003 1317046.667 1311946.593 954087.4364 1369425.933 901621.603 1481998.313 1089282.673 1267589.905 1297253.198 1220018.263 1580110.803 1074328.437 1547727.47 1553397.921 1134394.547 1703640.795 1594596.322 501849.2946 302611.2569 201798.6614 0 232.9124_184.4 - - - - - 232.9124 184.4 4 232.9131_24.5 1328375.797 2213034.765 3980682.149 2956630.524 1080302.41 2364322.215 2541157.148 1370321.214 1744293.405 1723311.328 2318343.258 2422370.658 564217.1129 595229.9978 2113541.639 217721.8281 950560.0386 879252.6868 1366950.417 709044.325 1685764.696 787574.977 1892743.655 222356.7094 758518.6127 1753553.078 343642.5413 929231.7436 993787.7009 919486.3277 752501.1658 929270.6607 1292179.444 728452.7103 1297841.16 962121.2971 1907822.73 977855.909 1712705.701 326880.2299 541241.0394 1178101.922 894845.7559 756435.2512 819106.1799 698287.6413 2688360.609 3115582.334 2414809.211 2854929.803 3705990.36 4124151.546 479471.4835 976600.6706 562759.4708 606342.4624 1275977.001 1132846.216 1042743.823 627836.1906 611184.2489 660107.3661 275296.9856 1718632.423 712731.4734 1648239.458 1762538.633 1380065.566 593721.2232 1030934.087 688584.964 991586.8734 2256705.436 848289.3471 553539.0452 995236.7518 569648.0297 627688.7208 1714968.72 559304.6129 1277345.286 1021030.985 1325627.412 1437690.66 1292277.026 2325999.5 1398436.034 1167795.309 1285903.564 1013108.671 503246.3857 1420251.515 1494118.819 1823465.879 3887207.324 3467711.787 2654677.081 2257168.146 3144485.493 2900202.381 1845040.381 1027609.064 817528.4856 1191626.207 890881.6871 1999800.463 1289566.152 3240963.153 1475574.894 905817.8637 683707.9685 618105.1043 418777.0405 620146.3786 536418.0682 2263048.845 1049129.227 315861.9114 654821.9574 380520.2958 1194208.472 1124756.2 2169958.495 806912.829 1819773.534 419509.3102 709983.0548 1219990.226 1112344.326 1100486.322 626629.2518 921332.3853 1129711.419 2070595.55 3093984.645 891918.9082 1608144.37 1645034.146 1952653.114 2057111.032 467035.0308 381467.0297 3227741.724 3009499.591 2488453.632 2696149.768 3335898.934 3280702.705 3153224.943 1477683.041 231788.751 1570686.724 1423228.551 1017521.85 927671.9243 1365301.096 1802102.312 834264.1853 472424.7514 1124758.839 1300929.616 253107.2341 346915.6077 725494.1102 534251.808 531163.3975 475426.2608 861387.5938 2491725.526 876571.6801 1398383.388 738468.3767 1875218.301 395833.4026 488140.8504 1126487.281 277856.2581 696813.6666 1543835.993 1873331.794 628468.6852 3373518.901 1129740.257 490805.7035 498689.4128 1645068.253 1687814.701 3610022.651 3324898.417 2371713.733 1863109.282 232.9131_24.5 - - - - - 232.9131 24.5 4 232.9234_170.6 37759548.23 9364507.292 5837197.674 3765664.925 9977772.757 31519830.7 44079094.48 37693842.76 35112012.13 31549626.36 32678361.67 34547169.05 36751053.01 35735645.52 36742165.12 34419020.72 35160422.03 36960464.95 37524903.68 38994421.53 0 35849949.14 0 40926450.69 0 0 42065320.54 26008480.37 39521417.11 5131796.45 24666756.93 0 0 43486470.26 42164991.89 53235657.77 44106373.32 53906142.27 65449460.72 64685898.26 66831803.47 47620294.91 42943652.43 62501225.94 0 0 20380421.49 25382561.14 9340168.838 0 25865564.43 10024724.21 17304772.74 0 5091413.439 59258410.15 66786224.91 51590903.91 48805022.01 50603150.63 55780025.58 52557134.58 47100856.74 0 0 40111670.91 61797602.75 55849405.3 38100018.76 54056221.74 50352219.06 53620027.91 0 0 0 0 51347268.53 0 50645695.28 0 36387985.52 0 25913716.33 0 55386407.72 0 0 0 0 0 57416014.48 0 0 0 13260485.91 8198569.288 59951610.61 75294022.32 0 64328862.62 110886890.2 0 20503691.7 38505698.35 43915954.05 42304484.81 42838580.17 36377577.8 36724994.05 53260492.99 42885263.72 0 36149494.07 0 43027872.9 0 46959865.24 42250714.17 43552424.42 0 0 0 45825421.07 45200843.01 43085587.85 0 0 0 38889522.67 23773527.54 0 0 41985619.14 46302912.53 0 0 0 0 0 47931758.05 0 0 51658452.12 51926240.15 0 39358188 0 0 0 61021091.69 13531769.15 16785173.21 29293132.21 27620221.94 23016299.56 0 48763845.42 42737032.51 23526776.97 0 0 0 0 0 23698281.41 0 23202129.01 30240860.51 0 65560097.54 67794833.48 47734376.58 84991144.79 70336826.64 65535654.27 63699083.09 74647034.82 78710608.01 63096754.03 74693382.52 75194106.6 77323125.85 71875486.79 69665963 68761828.4 74683429.12 77069318.38 24915678.54 38901734.98 16683298.3 13747943.51 232.9234_170.6 - - - - - 232.9234 170.6 4 232.9234_273.2 38828121.85 6923239.999 2496364.537 2273173.85 3493813.888 4081948.095 18532269.85 34827069.28 35283794.34 33660522 32936269.06 18245352.74 35248560.39 34355585.47 31484743.04 31996287.17 34546667.04 30658793.86 34172642.15 32845222.2 33945461.67 25336985.11 28707226.42 15321778.96 11416609.39 10506081.24 18600950.61 15363425.43 22404861.78 46938042.17 14899712.76 15647613.66 15478920.07 22473855.2 25442054.18 17460844.38 18834537.09 24359790.89 22845116.32 17865758.42 16085221.21 16667942.79 21427156.2 16016557.21 22032390.46 11552726.26 16029381.32 9692873.348 5646180.324 3351614.623 3201973.936 3361214.023 4004448.242 5719118.473 15501791.49 9896915.601 9960445.166 12535919.71 14232685.47 14011149.95 21787511.32 14403835.18 10297595.73 39598087.47 34846987.36 45803720.98 36795357.15 34925509.52 42823243.86 34430580.44 30191970.21 27733530.78 14713867.06 17474515.46 27055235.46 31717248.52 26006952.41 34667863.5 28125566.62 24711843.82 31790600.77 26351183.98 29863796.94 29645607.41 23411276.52 29675657.83 24184442.3 26314500.89 33549897.1 21462946.16 35449600.34 26314749.38 12547885.97 11801142.62 10227547.07 10067818.9 5546864.206 1858284.168 0 2639270.522 4491755.354 0 14006161.6 21894403.58 16615296.83 22906489.84 20643383.69 33293214.81 33645445.72 28176709.09 19589022.81 23440510.51 16916418.71 39312970.69 27129154.36 24706461.39 30940990.41 22640173.56 24863468.11 34046828.74 13881289.21 13705354.19 32489156.95 26350045.9 26574880.94 24625737.04 39910993.85 31670010.38 24927409.17 27084372.58 22689398.3 35086534.08 24184651.18 30236143.42 28071757.06 23516297.33 24919040.88 37493357.43 24138291.58 23754593.36 24456475.72 26335824.79 8063013.107 5709051.586 6532097.258 4331178.927 4457402.007 4201743.216 7359243.1 6037616.385 18930127.62 30003737.98 16736789.13 19919506.71 22076045.7 19870247.82 34079559.4 43812356.69 23631534.08 22428887.33 17926169.47 18440958.99 18933109.1 22490799.63 23059211.49 23254283.64 27467306.53 14878524.09 14286422.25 30985590.19 25651178.56 26594590.3 37022525.69 38752921.72 26473710.98 23467071.98 25239194.14 33027568.06 36258829.09 42303055.36 24116856.65 27579042.44 24233723.74 41140339.05 28421006.29 15582396.2 13793503.49 9079751.83 9274185.596 6793590.226 4897380.132 232.9234_273.2 - - - - - 232.9234 273.2 4 232.9337_29.4 1376032.892 1782030.488 1283691.528 0 753250.9172 929925.1196 859718.9377 450882.5827 864455.3962 1196363.454 814032.9861 1333311.845 640799.044 1172744.58 738482.9165 1170843.434 371876.6741 972886.0498 427086.2767 372074.6469 557612.1313 660946.777 1059928.607 1447415.606 660886.9439 638895.141 400263.9919 1426394.366 1233538.505 642305.8984 1250138.719 633054.6669 877947.3269 787275.2217 1121032.864 831037.9694 0 1814188.664 753782.659 786553.9168 1573788.167 494761.5498 838973.4261 661496.3032 1070961.456 903113.0368 486690.4348 0 955351.8063 0 0 0 0 435031.8299 739978.571 442897.6821 0 0 0 1037956.29 0 0 990322.4591 717370.3292 903281.7875 0 0 1019849.081 1092520.892 1395730.721 0 792133.5477 634095.1239 0 724240.4016 1199539.834 2562884.483 0 834073.7452 1183014.917 405113.3612 0 465504.4873 1834548.516 861872.9719 1144445.107 1543389.509 862438.115 0 0 0 1073221.62 1036871.079 304795.3265 0 0 305098.6398 0 0 0 0 570139.1317 1353773.788 853279.3042 1005789.843 2015784.309 0 448242.1737 0 938422.702 518305.1247 0 530192.5476 1604627.118 1641481.059 1202484.801 0 1103973.276 0 0 740165.4078 629831.4927 0 0 689131.512 1143577.709 0 716890.1189 1619149.616 1135608.624 1270655.568 0 869290.122 0 731104.2504 0 0 0 0 438431.8763 613177.969 539902.0743 771669.7148 0 0 0 0 0 0 511909.0546 1140568.44 0 1041890.429 1277274.305 0 829413.4143 0 2041892.293 643042.1398 804087.0185 1312267.08 763263.8082 1062220.732 638750.8645 654124.5303 603260.5128 1403230.958 0 0 1240920.916 578625.5833 0 0 547782.6021 0 411579.2958 760503.9213 1567891.588 0 995026.9519 0 0 1164933.16 1219870.252 621511.2362 556124.4349 413250.7709 0 0 0 1301437.363 232.9337_29.4 C12105 Thiotropocin M+Na-2H Unique NA 232.9337 29.4 4 232.9643_104.1 2188221.33 2044549.71 2950688.975 2927141.338 3026066.868 1940809.01 5204654.685 4179034.456 3202139.463 2995947.837 6143162.052 3564643.184 6709601.853 3166468.605 7302176.06 5177590.865 6722691.843 5301001.664 1546969.205 4641367.469 3194070.349 3216411.393 5410249.115 3819351.6 2113159.468 1845932.357 6972511.623 4451575.562 3225681.622 4526634.684 3765507.118 6803488.576 1993265.847 3289524.773 4842206.749 4446224.709 3153903.589 5979348.404 6208186.893 5962906.348 6108491.833 5859409.707 5682971.771 5887066.488 5855421.346 5848034.101 2820713.507 2848381.495 3196212.832 3282273.467 3332095.419 3356357.494 6087448.109 4405644.04 6501146.379 4846019.202 7079582.659 4829546.262 6869913.091 6984737.596 7339458.768 7276818.551 6596142.099 5348383.28 0 2281663.548 2529216.242 3651297.621 5383045.657 4224570.503 5426230.255 5250944.267 5836863.069 5724171.604 5286429.463 5076297.66 2936906.939 3261823.016 4838874.417 1976096.304 5179059.005 3597119.363 2776053.066 5050972.542 5270271.081 4163003.097 5279080.048 5146604.168 2963086.993 4051171.535 5501038.263 5208992.407 2730701.986 5142461.927 0 2336765.284 2330716.155 2622523.698 2717715.848 2662641.543 5445099.259 5608054.279 5328766.281 3419445.158 5782412.576 3826594.233 5333883.499 6074849.338 6189218.696 5801466.16 5638166.989 4210052.643 3047851.221 5731905.964 5960374.701 3852857.464 4329528.851 3921440.237 5755285.974 0 6417152.063 6418002.075 4164145.625 4003884.004 5331200.469 4308531.785 5870574.134 5572918.862 3572959.722 5231925.55 5626533.212 5549766.758 3884994.809 5905849.524 3961408.139 4002878.666 5534768.626 3838328.902 5535101.213 3215790.066 5718494.002 5809285.95 2888595.139 2614067.845 2247197.526 1996114.83 1984467.089 2107120.039 5789165.397 6084736.027 5554887.253 6342949.734 6209868.919 6668558.034 5408629.698 6191614.697 6060412.447 5545492.945 6409731.536 6099922.573 6140011.75 5792856.532 4596091.306 5988628.584 5941882.811 5843415.006 4748738.013 6628438.838 4261906.911 4465241.844 4275698.924 4677459.517 5112210.092 4398637.677 4349119.708 4048959.348 4456995.713 4919055.426 6132481.865 4756746.223 4959666.344 4996703.226 5001636.813 5097879.22 4976598.227 5051138.409 5100465.842 1715761.757 1112168.686 1371531.065 3598059.873 232.9643_104.1 C18686 Chlormephos M-H Unique NA 232.9643 104.1 3 232.9716_31.5 0 0 0 0 0 0 1178643.348 1112931.082 2057221.643 1890064.36 368249.8494 2179415.086 4267429.158 0 977341.2856 1433750.25 909365.6282 833116.5815 3830864.062 897439.3458 1103459.236 0 1302137.532 2438940.393 0 0 2929783.465 3225654.086 1845943.934 4060258.429 935783.4847 1268819.597 1946733.153 2180487.069 617436.6575 2368752.962 2082140.858 621199.263 575197.7248 2910348.733 528071.6334 1874246.331 665430.1633 138220.2538 0 0 0 0 0 0 0 0 0 0 3057162.403 3716646.831 904164.2172 2324422.77 1512930.861 1639817.167 1298307.92 1092577.976 837892.5144 0 573314.3068 0 906871.3382 1778924.701 1421770.56 2164955.188 952268.9579 0 0 0 0 1223026.447 1671350.2 1920565.166 0 1560870.335 788669.3115 722579.9456 1499122.527 2392542.67 1059126.138 2653697.212 1877592.239 3576007.861 0 1200818.976 1391631.823 3120356.686 0 0 0 0 0 0 0 0 0 0 2083769.319 1448770.943 4712844.905 0 1006124.767 0 0 888447.6503 1311159.477 1410655.864 1879936.644 1088970.252 1428857.94 2511996.098 1713073.686 1028985.184 991673.9238 968360.8707 0 0 1188390.893 1278213.676 1386234.174 1199785.295 949686.8782 1185491.452 2584663.01 1540632.195 2083640.552 1798175.236 4298600.265 961548.6059 6128466.066 1138751.268 986938.0009 1266924.63 630905.4129 1054444.012 0 0 0 0 0 0 0 0 0 0 767473.0276 820637.2355 785418.7744 1280646.882 1424900.171 1102793.148 2434082.578 4711021.876 1129435.354 1394197.752 0 1380459.201 0 847941.1683 1528632.86 1554139.659 1691867.33 0 0 974981.2503 2546247.809 2218216.791 1862743.783 1195497.566 921874.7649 1240398.233 2626264.881 776222.4494 3986198.061 0 3259054.038 2147457.932 905952.8761 1192113.659 1522776.704 0 0 0 0 0 0 232.9716_31.5 - - - - - 232.9716 31.5 4 232.9778_195.1 5859728.88 0 0 0 1811683.322 2277402.798 836239.0378 1204038.468 644498.5261 1099362.96 569688.6914 731080.0202 607404.1311 905139.978 1788649.141 703765.1575 1003805.789 650843.9459 719769.6595 790407.3038 1039825.529 485872.4267 1059902.274 2374788.933 585408.7258 781454.6921 771831.4887 647996.7079 723246.4849 449160.7388 499119.3876 699566.4851 1124043.295 675041.6253 1223155.455 840543.6381 850435.9323 696230.6121 927284.8782 710043.9453 627229.724 594436.5122 2215035.214 963693.3049 738709.8152 599504.818 0 0 0 0 0 0 1697909.086 573257.528 422631.8628 810303.1015 0 1110890.898 789349.0033 970926.0696 573009.314 352540.5853 1956681.011 744884.1732 1445947.947 899974.24 1010245.132 2153087.645 1365230.922 2979353.983 492846.8159 594706.0411 889416.9456 861043.4617 3839933.684 3451849.139 0 327501.1656 447264.5912 583551.0771 543351.9048 768451.8533 3491331.281 770023.3963 861721.3765 0 1109788.459 587810.1196 1830747.036 422471.3721 958958.8733 849870.0902 583950.8657 584267.8203 0 0 0 0 0 0 1136737.513 1024862.129 414210.266 994581.3148 1914737 396507.229 542800.7416 375359.0273 499319.686 284893.827 591781.9468 670307.7119 1538633.617 451321.4274 1879263.887 718407.9993 2208984.42 455880.9708 508020.0723 511891.2885 2456303.561 2507098.94 445369.6456 492358.4948 456436.1019 1823714.905 2115117.572 1979865.817 412092.9465 343051.1613 3188833.753 751379.4939 541975.9838 405615.4368 355170.5437 762121.6337 466152.3665 744294.2215 1809089.199 461625.9015 531772.8034 3347720.921 0 0 0 0 0 0 910117.6204 3335579.476 387816.0756 455489.8568 1785521.59 441235.7922 395354.1895 425944.7383 367308.6325 423124.5666 150520.0647 465074.7266 589912.2746 528262.2739 478240.1003 464016.8457 219377.4993 663439.7481 854098.9944 551669.657 1931637.676 474241.8674 378702.1137 0 3062394.121 439024.6458 2670784.766 0 496187.9906 2620425.582 524259.5039 2881870.948 1746882.874 537141.8897 627578.8926 1696972.334 465241.2273 3180633.366 1697805.049 0 0 0 0 232.9778_195.1 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;M-H;M-H Multiple NA;NA;NA 232.9778 195.1 3;3;3 232.9778_261.8 3282088.169 403864.2984 944995.0161 654699.514 781775.1357 374984.39 642855.3507 757948.356 767582.5051 481628.1456 526604.4121 614148.1059 529936.5389 728783.4922 864627.9323 448194.183 765446.9494 587186.0118 672142.5682 683865.5853 666377.8559 565163.5472 627293.8877 559123.9416 635974.9655 496615.2705 584559.0289 628886.9011 548291.6114 614939.3804 901882.6317 527443.5816 471284.0229 555796.242 1022402.669 633693.3099 575018.255 429046.2262 397818.6556 685818.8177 584283.733 745590.2264 755213.5086 514433.8379 659035.8269 640564.438 981414.1684 1188259.595 121187.3286 157015.0093 126176.0637 212498.1809 297721.0515 623722.2558 361221.1907 824026.3608 481783.0252 459502.1437 375743.3956 562647.2804 941966.2045 322855.2132 493220.6605 2428586.992 1178532.655 884356.6624 299409.3578 679605.4764 673104.8579 1183896.367 378395.2301 918621.2495 565287.0353 846982.2805 513540.7334 747790.3811 1129513.863 469417.39 715146.5964 663407.7555 598423.2427 357521.2705 622000.9082 928583.0379 718995.3804 1454132.304 672023.0202 533737.8784 576543.476 912319.5897 957973.8488 721428.3604 711859.8706 789217.4796 293878.6627 1134375.559 930094.0578 163681.6234 0 188206.2705 364429.4825 486331.3866 278459.5805 359143.4342 774694.6913 675162.5214 678203.0517 628334.3912 1067653.878 739232.019 532172.9749 863426.085 1030489.73 830530.8983 853991.1947 789913.6479 1552232.109 662564.5053 983060.1811 557220.8194 967064.5807 1058151.292 547655.0781 700445.6499 491658.3 535954.0308 1309309.584 1436416.631 830228.7441 612053.1478 669456.8832 852068.4699 860560.9858 857814.3541 828464.5265 873755.8803 526440.2997 481011.0776 1016340.491 1315638.725 715217.7732 1039937.004 770760.9071 1154041.925 0 683145.3699 180417.717 577846.144 500306.3519 413533.1934 500562.4034 663472.487 610484.0982 701244.0283 691204.0997 552892.9367 560422.8216 313061.7701 1319470.129 852464.8667 499558.1397 422011.2076 420271.2882 567171.9955 1279650.422 439165.1835 651774.1323 1171134.549 675677.2821 868193.5712 507878.0913 640961.125 898674.2911 866088.7783 1089406.836 713013.5358 1074602.626 775518.671 2057198.438 281548.7193 1157218.886 828893.5991 703267.5741 1278695.891 1108617.842 1062980.84 494177.6105 460570.3536 343855.4145 428789.9259 81447.14959 232.9778_261.8 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;M-H;M-H Multiple NA;NA;NA 232.9778 261.8 3;3;3 233.0265_56.5 0 0 0 0 813475.4023 1223829.184 215698.1915 599560.8537 77410.96361 295702.9057 492249.8082 1458319.789 856326.223 145087.5226 233989.4179 363268.7656 713769.7372 378222.4713 545178.9116 442151.5732 277096.8276 100969.3716 814125.381 720011.0711 1250722.316 865486.9845 336584.214 1161443.578 473186.0183 960532.3324 373524.3999 666167.2434 435070.0911 411640.3271 356937.0079 2202976.112 859682.8539 856860.8416 319207.945 689375.1429 235418.2525 834596.3317 584004.9447 491830.5498 1095663.12 1291919.175 0 0 0 0 0 0 531870.1089 551808.1047 369286.7715 624442.0066 421359.9857 316257.3939 506589.3705 939415.887 247971.1134 470643.8962 886579.1819 303619.3537 362936.8391 0 521624.5943 175544.9166 943274.4168 793658.1448 410919.258 853080.859 360578.4017 348299.4521 1047308.63 469293.9189 494815.6037 439916.6685 653768.2305 664687.0399 831376.2054 504579.2255 743208.4604 949558.5018 283587.7742 2468024.642 347970.8503 211696.4021 164672.0522 973564.2146 572276.6907 1022822.294 947002.0988 678282.9373 0 0 0 0 0 0 260133.2692 405344.2621 361993.7236 542009.7942 610822.157 0 738458.465 472753.5798 253246.9891 2066964.032 904738.3785 357619.2406 786806.2824 322911.5296 524087.3086 402735.0984 341027.4328 494264.1591 0 625744.6964 380798.211 418710.2505 0 728682.3245 704636.703 409719.1837 389157.2716 0 378303.9575 402930.2703 602360.028 440769.7235 1162377.18 295503.9069 1007099.263 344986.5724 741768.4934 486389.9581 875927.0529 0 767542.1541 406278.8945 0 0 0 0 0 0 600910.7411 621572.9024 0 0 366444.168 523641.0248 305984.2986 543923.8287 1101270.955 560042.0319 680852.6201 972546.8352 1479274.742 885496.7045 770355.3304 0 0 355291.36 459959.3944 363439.8541 449058.8505 589898.6969 598746.9515 361636.1977 0 590125.5423 830488.175 1193597.272 299240.0249 287607.2529 387667.0349 497159.0598 831742.0195 499142.142 446232.8943 529393.3302 501261.5024 824948.6174 608739.6864 0 0 0 0 233.0265_56.5 C06742 2-Hydroxybiphenyl-2-sulfinate;2-(2-Hydroxyphenyl)benzenesulfinate M-H Unique NA 233.0265 56.5 3 233.0613_27.6 3696208.997 1401359.496 571819.6552 996689.082 0 0 0 0 0 3457462.91 0 0 2046507.778 0 0 801564.7347 7232608.058 0 0 0 0 0 2519421.699 0 0 0 5026975.159 0 0 0 0 4142413.426 0 0 0 3414325.133 1050564.761 0 0 0 0 0 0 0 0 3151510.043 730507.1355 829237.4633 1467025.352 1132801.966 601483.8419 1502666.224 0 0 0 0 0 0 0 1276964.577 0 0 0 0 0 10927536.73 0 0 0 4079350.36 0 0 0 0 0 6099555.13 0 0 0 2727578.963 0 0 0 2682625.216 0 4064128.453 0 0 0 0 0 2365250.38 0 0 1519078.079 890259.6469 1033196.756 1308635.372 1414181.009 1402457.113 0 0 0 0 1744236.138 0 0 0 0 0 3899905.004 0 0 0 2667766.19 1909625.134 0 0 0 0 0 0 1363936.301 1183031.781 3580826.551 3248957.697 0 0 2000462.288 3631992.688 0 0 4104411.586 0 1816231.094 0 0 0 0 0 0 0 1462422.979 1198491.066 1303761.122 1143514.63 664017.7445 1105462.805 0 0 0 0 0 0 0 0 0 0 10368236.58 1594065.03 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2212510.744 0 0 0 1580068.765 0 6246041.667 0 0 0 0 0 865950.9514 810253.7905 1222676.829 4998215.85 233.0613_27.6 C07431;C18250;C18263;C18264;C18265;C18266 Phenelzine sulfate;45-Dihydroxypyrene;16-Dihydroxypyrene;16-Pyrenediol;18-Dihydroxypyrene;18-Pyrenediol;1-Hydroxypyrene-67-oxide;1-Hydroxypyrene-78-oxide M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA;NA 233.0613 27.6 3;3;3;3;3;3 233.0656_23.4 1207771.863 1889822.363 2357087.432 2250691.861 25803.13716 9012.684567 0 0 0 344306.8454 6433.910467 8322.74851 53440.34868 0 78153.51678 0 31729.75819 0 6454.598506 0 0 28821.38145 0 0 0 11923.87327 0 0 0 0 0 127846.4877 0 0 7601.077403 0 0 0 0 0 0 0 0 0 0 0 1935937.207 3332795.405 1951098.928 1712221.104 2432857.478 1136464.02 59562.2869 83736.02911 114318.2237 132326.9455 100933.136 116908.8859 96456.40052 125599.5133 153030.7324 120060.3859 0 247169.9276 137380.2581 0 129511.7384 123838.0414 478997.2014 672897.6118 87022.88578 104664.8857 88934.66643 128344.9436 112576.4258 144744.6009 80627.54933 23708.5303 0 92690.2871 146218.8335 94207.54001 174517.2791 72798.3774 119886.7308 120181.8396 123603.5282 157346.6664 81422.63813 88732.68082 117894.1559 170187.4422 99321.4483 108962.195 1040851.38 554747.0499 1893143.021 1859629.091 2367475.513 107388.3192 355131.2553 35395.97793 0 75246.8873 61939.37489 0 0 54421.60735 51844.84697 207412.9694 48763.53137 69200.12473 95182.61216 51052.46353 121536.9326 71018.2089 46321.86328 60623.73923 0 55971.08697 102543.4304 48899.94035 24724.4769 66426.91435 94516.8942 34458.49536 892389.0861 144417.8274 77139.49608 1488070.515 574692.3067 96558.81551 24812.9584 101881.1358 61294.72395 49301.26716 46432.99183 110176.2765 68458.56548 0 240312.8142 75734.06224 1455974.377 79270.6889 2697996.053 1406629.868 67370.38203 180259.7977 114399.9006 100261.5973 105846.4945 96479.29794 136925.9829 83333.19288 442791.1753 96542.67969 0 138246.3055 124232.6791 0 84264.61768 37076.51431 145698.7472 160873.5899 0 82248.13907 69829.22872 84825.66353 299266.2043 100513.0376 90233.45695 74383.32476 105511.5884 0 126618.4933 0 61341.03013 186106.5684 85728.13617 0 0 0 0 0 0 128334.7563 89738.14032 1755781.926 1365812.543 2126604.282 1852077.322 233.0656_23.4 C16598;C16600 (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 M-H;M-H Multiple NA;NA 233.0656 23.4 3;3 233.0765_27.5 122439.97 71293068.24 80803301.3 75063212.01 420148.2918 353536.4608 1272711.228 82314.57148 1973731.377 2690459.292 390200.2784 1781899.104 4416602.748 322796.9479 438862.1827 987034.7091 664799.1759 575913.5327 283293.0605 105202.0275 249849.7495 785441.4523 2708575.836 644695.5951 310945.8098 321610.4011 1300068.956 386739.2594 298753.2901 1004310.021 2243075.527 411440.1118 6462384.427 492159.0089 354206.0182 1747712.34 6669965.769 1198495.438 563186.0415 253715.3688 569008.6341 702234.5439 267053.1323 519457.4519 375322.7857 341975.0053 62393913.51 68085760.95 76387642.65 72829951.89 70317935.49 67273145.85 1499360.412 3044046.253 313929.3864 9569.444434 100491.1716 155985.9651 73025.08299 1870582.839 606805.3065 2516203.111 1607284.26 169694.3012 86131.76982 1053648.071 342740.1007 1314470.639 2489209.458 2513957.261 660675.5122 5737925.335 0 1161973.019 4168798.572 757428.5652 1003386.8 235755.3562 164076.2158 1476255.079 321768.325 0 506843.2649 7533363.762 0 6886638.255 1491775.669 1404283.67 801318.007 561428.5661 61412.23235 428593.8603 38182.49316 59209.64598 63783561.05 73422265.54 80872222.55 68640183.32 68988933.02 77212503.55 341876.6032 489620.1958 1049566.057 98679.9593 6981532.99 1544297.954 2688541.987 964476.5169 37985.6275 4751912.683 729999.3582 0 2369732.398 260661.7503 1434574.763 1092116.305 72125.5856 212330.3909 1508458.073 231657.5864 0 1343415.53 1350637.137 2357584.098 1014523.398 824769.0235 729664.3505 263468.8325 3119687.975 869165.3425 1390178.073 1352065.191 4900457.397 1647904.097 2049738.026 1655472.597 41594.57402 606859.8894 141515.2612 2121412.031 124972.8636 72187.61031 70569043.23 81227134.36 62868854.25 65066309.84 69075036.79 75260282.13 210875.0611 366251.0136 293534.9126 306988.5509 585270.127 1603028.41 761641.5851 921437.3843 404226.8235 1193748.631 600124.5623 2499185.476 511432.862 1162603.104 557395.649 1064473.625 933456.6698 1146519.271 268035.0124 655086.927 1251940.592 2495790.731 451348.2782 722956.1653 1006482.67 492298.7254 685402.7658 1481591.353 631232.585 961996.3454 2421973.369 1401671.577 1890378.65 1625708.622 2187785.809 707987.5739 1806434.131 288559.4186 279354.5573 66670600.37 72850010.92 73893823.77 633846.0024 233.0765_27.5 C01418 Cycasin M-H2O-H Unique InChIKey=YHLRMABUJXBLCK-KTKRTIGZNA-N 233.0765 27.5 4 233.0804_42.6 0 0 0 0 0 0 2276465.408 0 8333946.505 5198044.769 0 0 0 0 0 5917489.898 0 1738629.47 1265481.051 0 1743915.213 6663074.836 3751466.849 0 0 0 5721787.15 1958732.11 0 0 8594905.501 0 4374384.753 0 4265102.64 5951677.553 7297474.956 5998413.019 6984703.587 0 11710474.09 0 1602881.24 1349868.165 0 0 0 0 0 0 0 0 0 0 0 0 0 6300244.453 0 0 3119248.609 5237404.431 9112650.231 5506027.641 0 6185331.748 0 5918439.859 4626772.026 0 3888469.354 0 0 0 2513293.763 5828929.834 4551511.611 0 0 7108453.052 0 0 0 6899841.531 0 0 10187275.2 6529364.161 5793464.819 7186266.721 0 0 0 0 0 0 0 0 0 0 0 0 5217157.713 0 7931452.31 8249731.145 10338306.49 4609763.273 0 3836247.212 0 0 5353345.462 0 4583211.216 5158724.737 0 0 10158487.7 0 0 0 9356299.128 1246390.242 0 3617296.637 4038365.116 4021359.994 8629173.641 0 5051640.304 4472237.444 5656225.442 5470091.586 0 7323177.229 0 5515728.638 2786550.636 6524198.341 0 0 0 0 0 0 0 0 0 0 0 0 4623671.915 629305.7765 691461.6163 8618958.564 0 4739977.516 953932.7464 6653921.026 0 5029020.617 0 4131873.894 4892962.12 0 3127720.74 0 0 5868816.752 854858.0235 8150470.077 6610893.229 0 0 0 0 10593832.63 7379774.266 2983233.64 6688049.21 5385438.949 5103974.298 6083599.563 6505880.205 0 0 0 0 0 0 233.0804_42.6 C05079;C07434;C18853;C18878;C19089 Nalidixic acid;Phenobarbital;Fluometuron;Oxabetrinil;Parafluron M_[+1];M_[+1];M_[+1];M_[+1];M_[+1] Multiple InChIKey=MHWLWQUZZRMNGJ-UHFFFAOYSA-N;NA;NA;NA;NA 233.0804 42.6 2;2;2;2;2 233.0842_30.9 4304449.157 2250968.578 1858126.951 2033294.36 7105446.465 7522341.098 2524419.838 6472573.866 13217269.41 10332042.34 4072502.178 2548135.33 2240949.301 4662771.486 2897413.87 11495389.42 3323147.647 2111490.918 3923965.372 2250882.446 2345384.866 13826903.58 3826411.3 4554689.695 7084474.155 8195973.175 11015584.53 3592733.681 3179009.549 3926745.945 15833172.5 4733585.455 9185189.085 4014545.145 6015508.986 10623912.35 14336229.14 13223584.37 12940233.68 5360681.914 21287121.4 5833786.249 4198815.766 4453478.714 7289396.931 8112802.032 1986936.011 2140792.26 2101718.018 2503403.609 7843059.764 7717523.114 4527596.33 4480799.18 1954355.072 3692909.183 2807727.053 8980274.019 1995164.934 2496902.544 7310724.71 10118769.33 17425542.17 10809976.74 2387531.987 11528116.06 1438351.174 11551500.74 8351803.577 1637574.07 8334080.194 2138924.095 4687946.164 4284337.076 7988381.285 11297432.29 9626179.783 1653149.209 1242625.933 12063530.38 1412603.051 2263279.588 2806994.322 13123520.18 1741434.12 3269378.895 17138975.15 11823265.9 12286154.86 14964691.96 3362888.694 2907727.776 6724033.844 6178585.493 7504050.829 4953311.292 1399570.125 1769064.894 2716397.566 2601852.41 3647956.341 3671713.959 8347815.273 1258458.68 12434656.71 14017716.54 15745790.8 9802926.299 1868000.299 5539874.897 1461159.631 1250419.006 10707763.43 1722203.67 8620266.668 10366426.28 2238522.698 2999567.194 16039313.55 1795003.212 3666912.364 3539680.093 15249402.68 4855980.211 2726580.115 7624944.312 8657671.434 9058053.358 13574095.14 2259194.677 10280513.13 9240197.66 10357473.67 10615264.22 3174793.145 12426886.23 2577872.412 10863362.51 5337770.862 13207809.39 4757039.668 4639911.015 2708598.542 2686216.316 1707828.289 1924481.474 1589263.528 1654945.912 4310068.648 3980610.831 3678237.601 2858825.998 8597377.729 2534835.342 4058727.075 15625028.58 3518128.399 9331030.268 2800395.51 11752089.11 5094387.041 7893255.811 4270829.793 6582625.654 8517484.883 4071351.608 1884010.384 4086305.424 4035680.415 11204223.53 4642298.18 14048259.91 12110216.9 3665341.969 5461063.483 4994382.272 4992717.002 17541487.42 12608422.57 2525714.852 12982718.34 10911059.71 10394661.5 11227294.77 11986303.01 5903931.006 5415809.486 1509300.378 1499400.93 1914442.862 1976480.05 233.0842_30.9 C01453;C07448;C11273;C14288;C15141 Tacrine;Burimamide;Acriflavine;44-Methylenedianiline;44-Diaminodiphenylmethane;N-(Phenylmethyl)-N-methyl-2-pyridinamine M+Cl;M+Na-2H;M-2H;M+Cl;M+Cl Multiple InChIKey=YLJREFDVOIBQDA-UHFFFAOYSA-N;NA;NA;InChIKey=YBRVSVVVWCFQMG-UHFFFAOYSA-N;NA 233.0842 30.9 4;4;4;4;4 233.0852_185.4 3762745.96 4509246.613 4185490.767 4260774.56 7197942.982 7051372.161 4646018.873 4923915.507 2825065.76 5518682.313 6850320.893 3972077.252 6341314.558 6046683.274 6786681.883 6919435.859 6664104.566 8170982.354 5398146.107 7498562.959 6946672.393 7666133.246 6607760.069 10183740.26 6131172.969 5997908.716 8118426.207 8086623.609 9571459.243 5648825.265 8760813.606 8979420.272 7247507.548 7262916.706 8551576.991 0 8155068.452 8097533.101 8322791.207 10105526.36 9429361.652 8184490.573 6510775.947 7634609.764 5800216.059 5740109.032 4736154.207 4527060.839 4913683.516 5225398.17 13889828.49 14001337.35 8118167.036 8416345.911 5866429.999 5679755.279 5747288.776 5885015.166 5433343.347 5722864.794 5903224.333 3294533.146 2494181.97 6011830.266 5589043.288 5543773.642 5811277.126 6288803.955 5796636.219 6609502.627 6240768.34 6110849.15 7234210.856 7226631.354 5731770.249 6442873.205 5998161.568 5882020.003 5767927.501 3837717.322 7784768.45 6403921.951 5692513.401 5841760.344 6296641.97 6153022.623 5149369.672 6053431.714 7648647.285 7541828.477 6760137.582 6440135.057 6910261.93 6789071.216 12936006.2 12719946.51 5117562.428 2419745.803 6878539.476 7255418.72 8407766.078 8672157.952 5428671.416 7213230.156 5557775.239 5348893.105 8454600.293 7584077.816 6063907.046 5793041.27 3896580.581 4723687.275 4493556.915 4781268.976 5131452.965 3393504.678 5746875.737 5559178.518 5601504.981 6266413.281 7293700.133 7357618.704 7239498.27 10573486.75 5829837.878 5710687.101 6721614.653 6830974.134 6772977 4053710.519 6262818.355 6642541.45 8603605.004 8454684.854 8428437.989 7591659.252 8089653.69 11323915.27 10873463.19 14045805.31 6388745.286 6401670.976 6455289.151 6040308.892 2190354.375 4899575.271 4511844.313 4483793.375 7600515.385 8364767.594 8051032.171 6828888.971 2234892.536 7668396.098 6899940.199 5906200.84 8831221.183 6962018.527 7825949.25 4615406.458 6634488.455 6307142.478 5746863.295 7096878.33 7131390.221 6791107.9 6594625.392 6747931.538 6753201.692 6925687.35 6521992.316 9534066.867 8284326.347 7338557.024 8128385.124 9124868.252 6631583.453 7123608.12 18959519.1 6443645.494 6125884.861 6465393.906 8117142.529 6885779.767 7279424.608 5110246.687 5560070.011 4807604.659 4212761.444 4968880.208 4366059.167 233.0852_185.4 C01453;C07448;C11273;C14288;C15141 Tacrine;Burimamide;Acriflavine;44-Methylenedianiline;44-Diaminodiphenylmethane;N-(Phenylmethyl)-N-methyl-2-pyridinamine M+Cl;M+Na-2H;M-2H;M+Cl;M+Cl Multiple InChIKey=YLJREFDVOIBQDA-UHFFFAOYSA-N;NA;NA;InChIKey=YBRVSVVVWCFQMG-UHFFFAOYSA-N;NA 233.0852 185.4 4;4;4;4;4 233.1169_66.7 0 82634.34353 278846.2322 180839.3524 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114078.8852 146973.5569 84662.5443 128830.9161 234451.041 136743.815 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 180139.3157 47974.46705 71407.22875 119316.7408 160387.5452 108902.5575 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 77993.3294 92378.47431 130510.1692 170319.5526 177142.8482 211490.468 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320047.6326 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182190.2476 161984.3485 153865.5658 755697.6892 233.1169_66.7 C18036 Strigolactone ABC-rings M-H Unique NA 233.1169 66.7 3 233.1534_287.3 13630739.73 5344699.122 8262337.093 9445205.622 4716445.058 4596304.848 5342495.861 4409563.941 4773048.3 3919860.668 4281659.977 4565121.64 5246036.685 6650396.419 3725134.023 5064614.984 5133866.87 3593500.378 2845056.856 2290610.673 3033563.737 4741614.896 4783172.462 3787396.5 3666252.535 4362364.711 5572600.647 4660083.351 4506690.307 5846444.233 4283193.82 4891301.522 4750586.076 2499644.78 4624170.172 9833436.885 5081109.869 4247433.333 3553819.902 5022022.73 5512917.343 3512153.696 5374724.895 5005604.563 4051545.293 4838104.264 2031832.066 4819333.114 4828270.143 7270602.667 7117023.92 7430767.935 8028369.425 7810413.404 7070898.692 6570202.247 6160209.798 6126598.711 4991150.903 5729781.387 3388549.015 3611589.453 5047517.435 4438008.435 5046533.039 4211566.03 5150154.555 3724596.158 5077475.406 3913288.305 5107389.227 3878209.89 5952611.076 5558567.222 4849253.299 5274002.323 7068959.054 3058642.323 4444746.146 2393821.367 2421027.109 4593376.88 3489500.144 3540521.74 4520746.045 2478057.542 4126284.026 4401705.929 4865877.04 5165744.544 3447648.2 2670329.918 5332761.228 6870913.163 7339774.89 6685014.478 7320819.169 4244479.71 5936775.257 6492831.556 6722820.251 6167081.074 1352197.912 5046826.567 2742540.988 5480747.311 4075078.694 4076099.168 6112252.663 6493947.628 3333055.759 4283577.155 5942291.5 4347158.301 5170078.193 2341891.618 3888462.072 4440970.514 4031384.125 3950385.427 2760649.605 4520106.405 4750368.07 3462952.753 4562071.006 3247509.463 5591075.235 5275660.413 5315839.76 3484363.514 3562877.445 4502835.897 5148713.503 5415499.16 3584739.319 5182631.792 3661232.266 5264600.669 5454375.272 5650220.889 9005580.275 10417922.67 7753808.223 8837876.594 6361735.179 6880780.01 7717465.327 9169103.397 5876585.468 5703856.689 4794133.566 5291750.928 5485333.454 2954079.357 2526063.803 4246342.943 6846523.996 5674905.086 5636916.069 2674228.767 4104221.078 2860134.288 4973200.346 4244743.822 3012286.448 4184842.622 3400727.815 5517894.213 7357520.691 6654080.56 4042530.591 4697179.085 4337283.376 4432393.527 3515231.92 4338483.625 3199552.378 3959625.516 2828088.413 3319687.331 5360437.26 3568018.397 5846051.371 3975504.73 4511652.75 4613033.626 4440727.228 7852293.769 8858302.446 6726011.003 5417510.613 233.1534_287.3 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 233.1534 287.3 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 233.1534_70 20428559.09 15938001.98 49448136.19 48525278.73 11419353.85 14065818.94 10817516.25 12969193.43 12473387.26 8942302.202 9588360.822 12572246.34 8756480.081 11073363.55 12828670.92 11528721.75 7760118.06 7650386.829 9651339.943 10360565.53 7833110.887 9607628.181 11958058.82 8277433.822 11907694.98 0 5889176.711 11397517.2 8527505.896 11986403.53 12458549.81 7768970.73 9848796.465 11648937.34 12113563.34 15297538.7 0 9012098.3 0 13443990.76 14748049.66 11984263.95 13478344.84 0 12790249.85 9303651.86 49246362.3 48552015.11 17241907.94 10330763.87 52367394.87 52032895.57 11328521.26 10724186.39 9006565.731 11023771.28 15554317.36 10257731.45 14577719.22 10961832.3 6189659.967 10720543.15 5842557.31 18843817.78 8180225.089 6699985.038 10732535.95 8782599.724 4960180.324 13217189.57 9566318.311 11909780.23 12159664.79 11405490.13 10841205.91 4067843.83 15287626.75 7200817.219 7956856.778 3318047.465 11423890.76 7299665.964 11609145.76 9330469.57 10292787.29 6383516.023 6781393.669 9897598.646 7044407.157 9128509.497 11232166.15 10063495.33 6410293.804 14387492.62 48444394.78 48782992.35 9473017.539 10859295.63 50455007.52 51431302.67 4945603.287 9174428.21 10136320.41 8932505.241 14249649.55 10199572.98 8610836.335 9075328.039 10606595.43 14300268.32 9710424.767 10374679.03 14248281.78 10953053.48 9151796.233 10754785.53 9024283.783 11764813.31 10225834.55 8281999.113 5075659.637 5317159.7 9488181.825 7701463.401 12612518.5 8009917.975 9596774.36 11329730 12196352.73 11617623.63 14134225.26 8802866.199 13945483.48 8416549.388 14461764.91 11294879.8 6397357.293 10860683.64 8803448.88 11715395.22 7494381.153 6531902.83 48141991.19 48231267.61 11149656.94 13118772.42 49860922.18 49266296.18 8052796.006 8617156.833 8199699.35 8857162.627 8626477.89 9239260.202 8228007.313 12247754.29 11527882.46 12201172.44 7705713.169 8803736.012 9775502.852 8964160.277 9198594.608 9144142.317 11923887.33 9061143.508 9262186.866 6092570.24 5329338.385 10775043.46 7579108.218 10339721.15 10143667.42 9232235.856 8701461.838 11591037.68 9347126.633 9309521.43 11559309.79 8140864.593 11431727.55 8570284.635 11090360.22 10354319.16 8309961.922 8707584.511 8605249.47 51481627.06 50292820.02 13641612.11 10294818.64 233.1534_70 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 233.1534 70 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 233.2184_201.6 0 0 0 0 0 0 31654.54146 55902.11821 29407.56858 0 0 58636.00413 34920.43563 22440.69305 29289.78254 28613.35419 61934.39763 799755.7167 0 41227.22861 49785.99437 14325.86044 106563.8617 29901.78915 0 0 1989410.985 41482.51181 0 1164329.927 41541.35675 439660.0676 72380.1437 34628.03781 38747.37592 4916904.444 0 0 136853.1407 0 24588.24491 32877.6893 28029.32778 0 0 0 0 0 0 0 0 0 0 0 0 0 147828.786 0 235862.1698 0 585915.7435 0 0 0 0 0 31486.63607 0 0 0 0 0 0 1800677.728 0 0 0 0 0 0 0 0 0 0 0 0 468929.0816 0 779972.8952 0 0 0 64118.17988 0 0 0 0 0 0 0 0 0 138553.3445 1692110.98 98390.03764 63786.16257 120387.0722 1262656.619 72433.95597 71736.01039 506424.6458 0 68683.53048 68692.73904 209160.7963 355060.0006 43884.23486 48456.76277 82898.69414 99326.13571 0 0 78507.7972 106864.456 124474.4041 510436.404 101627.0064 122530.7622 214606.55 131645.017 0 76410.7851 138049.7314 280161.9935 170753.4671 53863.77702 81547.25811 66587.47099 174179.6877 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 956665.9024 1668806.051 3022263.157 275314.6955 1619444.169 0 0 0 87427.30583 0 0 0 0 0 0 246820.9474 0 0 0 0 0 0 0 0 0 0 0 340261.6358 0 0 0 0 0 0 0 0 233.2184_201.6 - - - - - 233.2184 201.6 4 233.923_272.7 3994797.825 1319057.515 240151.353 425041.992 31218.75595 576593.7707 1439661.804 2306668.042 2390774.089 1831500.251 1104632.035 2582161.769 2872137.271 2007642.174 3437271.992 3012329.985 2580710.963 2502708.731 804459.7675 2078581.584 1714353.391 572752.6537 3422241.608 3177085.497 1991470.478 2622649.092 1048510.179 4226104.292 2039910.524 1307736.819 1991169.039 2470646.428 2800501.287 1276223.973 3698958.896 3649146.902 2701916.858 3324514.435 2440830.287 2556387.281 3246251.04 4648592.818 2450345.743 1859227.095 1521977.449 2024672.821 2688718 1666714.213 20297.01045 0 0 0 283419.5405 935173.484 1884279.489 1618686.621 2668408.362 1326775.118 1589838.954 1725620.365 1942209.807 1500474.638 1250605.474 5878885.086 5381943.079 4286322.667 3902046.327 3023593.213 3201847.003 4117385.273 3519089.363 2164870.085 1529651.464 1510269.837 2217287.003 3273577.278 2050553.75 1984606.297 2454323.569 1848361.321 3327233.111 1970192.216 2068045.46 2676768.37 2061060.601 2340983.127 1974788.239 2704255.517 2168606.64 2578073.944 2390833.526 2598239.455 2525794.48 1096399.433 748284.7776 818842.2742 1154453.185 1455318.427 0 1052575.412 877419.4682 397148.5008 3070592.783 3087764.156 1305537.102 2330299.009 3085231.395 2620956.602 1560877.774 2830055.606 1926187.329 2504369.281 1293449.676 1946867.055 2926765.407 3195404.373 3278012.729 1609775.51 2576006.59 2155742.594 1813628.047 1198144.445 3305806.485 2859463.697 3290103.462 1900952.317 1832174.698 2353494.016 2431702.52 2353879.529 2860528.108 3775600.345 4672780.262 3434793.517 2392324.016 2511166.302 3640223.537 4158795.605 2512724.416 3481758.493 702281.2414 1090601.079 1459974.106 1035567.503 1683329.517 1240032.386 1178675.48 658152.6556 887851.5589 1274402.722 2835352.403 1323777.286 1733493.283 2155042.93 3187990.433 2325884.115 3041043.38 3356692.78 2702344.964 2046212.34 1844732.783 1591722.883 1870262.02 2334099.342 2273072.441 2915999.303 2378808.065 1577127.306 2243920.736 2545495.233 2289947.708 2526626.786 3061999.33 1826084.593 2023302.407 3375934.727 2160086.317 4794686.898 7010890.708 2347345.566 1779152.319 1885789.957 2262482.948 3042759.406 4712528.804 1199382.851 1491119.659 1296628.875 643330.5001 1064224.942 1191446.041 233.923_272.7 - - - - - 233.923 272.7 4 234.0241_20 0 0 0 0 492977.3192 1203402.276 0 86324.37613 332746.5577 80215.42633 92660.87549 181426.8117 194700.3943 92884.47011 136481.0433 131827.7892 286507.2457 218137.0095 149622.4184 0 4111696.294 0 110857.9185 311296.7284 617357.5147 1631479.624 1955352.837 1743453.778 84796.64432 0 111331.9448 114345.8817 155846.3436 389105.6805 128094.6206 470249.766 82376.22897 0 0 81611.79807 0 203033.9906 204303.8047 159032.6023 815249.3515 69829.50543 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2100489.311 0 320723.4986 0 0 0 366907.789 107342.6619 0 0 0 0 1432874.003 0 845694.0942 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 93391.43242 612273.6495 499480.4287 0 335791.6808 72800.80619 0 3104223.971 167082.6272 92094.46427 105047.1099 238818.3157 191079.0516 137159.36 90347.15995 0 238603.2715 90693.88388 0 0 305686.1845 258892.5565 116423.2298 221266.5161 332822.3945 221571.4879 232225.6736 218892.3717 589513.1709 151145.0558 2195431.346 1037782.258 229252.7567 0 281530.2922 302205.2605 361982.3943 2861468.9 0 337091.1625 0 0 0 0 0 0 0 0 116351.5902 0 72236.38298 0 169186.4154 73800.86425 129835.3516 0 305617.8009 185814.2893 0 256251.9697 96408.57812 157632.0799 1976863.557 191005.6604 161173.1201 0 0 2931792.019 223592.7919 71017.31978 0 169230.8552 133705.3134 261024.5297 202302.1107 124055.1539 253862.6597 155391.9124 194034.9701 162755.4446 914391.9045 1085822.288 808712.8274 1010340.023 1039849.365 0 0 0 0 234.0241_20 - - - - - 234.0241 20 4 234.0632_39.5 1168589.125 1088924.537 0 0 1495838.573 1003351.089 349572.5784 612083.0065 0 1093914.514 350888.3017 506736.0978 812661.8593 900209.6964 367089.0893 1343503.337 522078.5954 619831.0835 564167.2758 530816.7597 797922.5757 782684.391 1013263.535 499067.4207 507478.1812 1288373.79 335861.4749 1067735.059 597553.1522 882085.9533 863243.7539 661010.0407 1096121.637 1693523.67 996437.8356 1528908.778 965771.8065 929818.4535 601059.9261 0 468880.0411 1453005.719 1136352.296 1062828.983 912033.8475 1368173.229 0 0 0 674736.0437 643988.4422 2147038.775 510410.2076 427877.1809 1651540.274 605448.6508 713377.7639 948092.3 883788.3556 1426143.967 701696.626 849101.6074 553149.1576 1217176.057 939168.1733 912848.432 410110.6068 800980.3425 936842.7002 1003378.187 683462.7791 1247610.385 392615.2755 465552.7049 933435.3187 1290221.541 454398.3975 904854.0862 585640.4385 570819.078 459686.7814 543546.4134 748134.2796 1162872.021 672211.818 800597.8118 997914.533 622849.3705 790179.6376 1597431.928 551391.6948 687957.8544 1158565.148 752651.8167 1555831.381 1673444.237 730907.1282 717420.6736 707398.8699 0 480455.4446 519430.3408 690813.1159 361776.7038 622079.0435 599602.7012 1136684.504 2137138.459 796836.3144 0 1208796.176 442785.5939 1181909.578 1570894.431 965931.491 807609.5169 443580.4449 502952.1828 556423.5779 811031.0123 407340.9714 678849.5581 983586.9981 687026.5625 375795.819 1093782.795 883482.7647 0 1535338.074 1231306.216 1133177.434 1230737.198 935109.9516 952028.8396 656818.0841 311009.3985 731208.6347 758647.6971 997434.9647 1877535.493 545368.6748 817797.4442 1079382.512 0 625082.8651 654746.8066 0 0 437184.6555 295668.0021 1836165.04 894036.7672 495385.9512 588748.7283 1086754.231 2936536.905 429402.7588 1017364.802 738436.3529 1108253.653 1130745.337 667696.9905 515443.6769 1586953.07 971673.0247 780770.8337 609840.7232 437742.1658 469090.7993 779604.8339 955123.9022 1190757.827 818540.8269 0 605093.1177 838182.1533 687993.7075 1595861.61 0 890056.7069 1110247.761 950272.0949 834493.287 382978.9179 828313.3656 796292.6202 892086.9087 0 787839.8352 889387.042 1024054.517 234.0632_39.5 C03408;C03948 N-Acetylgalactosaminate;N-Glycolyl-D-mannosaminolactone;Glycolyl-D-mannosaminolactone M-H;M-H Multiple NA;NA 234.0632 39.5 3;3 234.08_37.3 717167.4924 5361914.4 5847857.325 6239683.128 0 0 0 0 0 0 0 1483824.087 733990.4161 0 0 0 0 0 0 0 0 0 0 963333.7991 0 0 1023614.353 0 0 0 0 0 0 0 0 0 673497.7232 0 0 0 0 0 0 0 0 0 5235738.217 6301028.19 6709487.958 5004410.819 4067384.239 4115366.681 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 754256.4759 0 0 0 0 0 0 0 0 0 0 5841.927632 0 0 0 0 0 0 0 0 3983961.483 4529999.437 5099307.406 4366798.394 4658507.667 5013576.774 0 0 0 0 0 0 0 0 0 7052366.581 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 4184925.593 4759528.065 4307854.73 4959718.299 5827831.886 5641236.648 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 646010.4942 0 0 0 0 0 4241866.799 5359113.841 5602317.412 0 234.08_37.3 C11180;C14457;C19100 Pyrimethanil;Simetryn;24-Di(ethylamino)-6-methylthio-135-triazine;Desmetryn M+Cl;M+Na-2H;M+Na-2H Multiple InChIKey=ZLIBICFPKPWGIZ-UHFFFAOYSA-N;NA;NA 234.08 37.3 4;4;4 234.0839_43.3 0 0 0 0 0 0 236625.622 0 891821.1217 652208.9183 0 0 0 0 0 612751.3213 0 0 0 0 0 770404.0804 469142.3803 0 0 0 668539.351 0 0 0 915799.0197 0 480410.9614 0 492759.5946 671584.1725 886299.4912 759064.105 826536.8014 0 1263434.419 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 745229.1945 0 0 358454.9956 631853.782 1202566.618 505612.6479 0 692124.4298 0 712658.6348 491567.0417 0 434782.4164 0 0 0 293197.8032 677833.6529 504329.715 0 0 844549.8069 0 0 0 765812.4336 0 0 1317518.02 722891.0686 700456.7898 828865.3871 0 0 0 0 0 0 0 0 0 0 0 0 598060.6322 0 991211.1097 1020712.472 1187844.413 523481.7163 0 434896.3704 0 0 677441.9217 0 579886.3335 664463.2152 0 0 1269251.884 0 0 0 1126181.313 603471.6697 0 456548.3037 587701.8268 490228.4315 1006558.468 0 662759.579 508778.2027 721202.5197 596175.1752 0 781052.7037 0 710971.0511 375616.8672 795009.3197 0 0 0 0 0 0 0 0 0 0 0 0 495424.2191 0 0 891418.4459 0 496383.9832 0 730129.9497 0 494983.7095 0 429586.9068 625280.2014 0 271149.7859 0 0 763407.675 0 896408.834 720786.064 0 0 0 0 1300878.249 1299585.793 356220.8856 807800.9507 576071.7402 566824.8899 709679.7551 701808.7271 0 0 0 0 0 0 234.0839_43.3 C05079;C07434;C18853;C18878;C19089 Nalidixic acid;Phenobarbital;Fluometuron;Oxabetrinil;Parafluron M_[+2];M_[+2];M_[+2];M_[+2];M_[+2] Multiple InChIKey=MHWLWQUZZRMNGJ-UHFFFAOYSA-N;NA;NA;NA;NA 234.0839 43.3 2;2;2;2;2 234.0897_183.6 587728.6851 754567.4427 933953.2314 969827.5696 1503968.577 1377821.069 722154.1114 764980.6729 537580.3369 698288.5709 842725.944 647213.7967 763930.3877 763937.9401 902867.6096 817255.2696 908972.4552 1163614.248 798013.2999 997550.8691 957524.2289 1113605.368 860357.2414 1443271.559 1157882.491 1172555.77 1118561.243 1120809.841 1305269.322 1350405.907 1320231.606 1331195.154 1122208.543 1047910.181 1390036.802 2320945.945 1208719.617 1293842.058 1356658.276 1503916.213 1501753.714 1286315.854 994582.2778 1203759.209 1039512.431 1112788.199 983275.8521 864499.4735 886229.7027 838620.7991 2283289.203 2263226.318 1329883.52 1394683.028 906972.953 884252.5716 882769.9732 914085.1212 858575.2018 867766.0692 916810.9458 604687.945 0 945020.9122 881693.7972 867202.136 930018.561 1036346.13 938973.6059 1065450.803 992272.384 960746.9257 1176575.131 1182271.033 906141.2515 1067984.952 927480.4183 929177.3201 923953.7288 871995.7893 1256611.926 1037634.391 905398.5103 926335.4699 1002557.397 995727.8608 787445.9768 975132.1007 1208802.511 1218728.355 1109855.765 1041555.523 1129569.243 1123720.267 2157301.178 2087241.473 814555.8077 445797.7315 1071307.318 1062801.952 1329794.594 1413572.189 811094.2538 1180886.397 911994.8009 893643.2861 1396351.304 1218381.708 1000127.213 836257.7103 627205.0315 759197.4881 757705.3925 747196.8365 797860.837 566066.52 901095.7782 906080.2181 961348.6994 1062690.15 1234307.622 1242869.308 1183606.214 1776029.106 965574.4823 924420.3845 1070765.54 1050918.567 1056983.2 645638.0861 1003526.249 1078959.036 1415361.022 1416094.04 1341568.279 1301372.905 1306272.863 1875946.551 1806057.214 2307186.133 1049733.717 1045837.036 970375.6676 957101.9012 342255.5447 781331.1484 639453.202 693035.7571 1228903.931 1384331.42 1218732.426 1076271.033 313417.3649 1272596.45 1161973.286 938835.8825 1414599.45 1395426.95 1261148.279 727155.4967 1074367.495 1021551.743 944070.4121 1139000.947 1176224.491 1090088.776 1093774.419 1140331.091 1113357.462 1154976.757 1066332.343 1528923.135 1343452.792 1234525.28 1384333.833 1531130.259 1064629.854 1165346.497 3037805.026 1036794.928 939217.4748 1070728.898 1322464.01 1094125.853 1185850.75 852887.9473 904501.0198 631828.1917 612307.0717 720376.9056 648967.6772 234.0897_183.6 C12842;C19374 Pyricarbate;Pyridinol carbamate;Cinnamyl anthranilate M-H2O-H;M-H2O-H Multiple NA;NA 234.0897 183.6 4;4 234.0933_172.4 648432.8287 602842.9546 723500.194 731479.2985 958022.3718 901147.0575 241658.4362 246243.7917 0 235544.789 582642.3191 203431.9312 0 97434.66934 207779.0615 0 133272.1979 274608.9247 317046.6371 212874.0076 224392.3899 293249.0888 174264.2289 277055.5363 792288.6913 779731.916 182047.8543 340289.9275 127296.3947 338397.5738 369681.9265 354032.0655 438010.3033 311430.0929 599345.4623 0 399776.1136 564633.7401 527503.2633 573408.6898 429535.0564 493964.4161 362677.3361 387371.1108 688736.6001 729979.344 735803.3747 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 436593.0476 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210488.8663 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.0933_172.4 C11084;C18752;C19374 Fenothiocarb;Octhilinone;Cinnamyl anthranilate M-H2O-H;M+Na-2H;M-H2O-H Multiple NA;NA;NA 234.0933 172.4 4;4;4 234.1042_177.1 0 0 0 0 0 0 0 0 0 0 259591.8524 0 0 0 0 0 0 0 0 0 0 0 572271.343 0 0 0 0 0 708650.4968 0 0 0 0 218531.1963 143963.3216 0 0 0 0 0 0 275350.9871 855025.2154 0 0 0 0 0 0 0 247127.5962 206283.066 27395.4833 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252829.4571 254584.6299 0 0 0 0 0 686371.5501 42900.94374 632010.6086 0 374980.923 107836.7365 178854.5142 162571.1999 0 0 0 0 0 0 0 0 0 0 0 0 0 210557.0361 0 0 0 0 140414.6968 0 998350.2836 0 326797.8527 100526.5338 0 0 171608.0145 0 90282.79637 0 798929.7443 34227.7618 0 58410.60577 0 0 0 69412.292 73108.02984 0 1604068.813 0 74628.35132 157254.7272 0 0 0 0 0 1745851.422 0 0 0 0 204053.3974 225260.5375 0 152096.5808 0 205860.3269 0 0 140401.7564 204279.8274 153537.8544 139188.5667 199653.7992 231147.1163 175530.1323 0 146071.0768 141718.8394 186465.8298 157788.6043 154599.0384 311089.8403 149937.2264 0 149205.9146 200750.7669 161661.0686 0 197541.0538 257605.448 736497.703 0 460924.2614 138798.7041 632156.7696 356128.6637 121698.7278 0 176641.3834 0 169893.1376 234.1042_177.1 C10568 Anantine M-H2O-H Unique NA 234.1042 177.1 4 234.1569_207 352498.5612 276386.3392 817799.5129 116029.4348 133770.0841 190843.3918 479685.9756 324186.3513 401849.6479 150864.5262 128128.8455 841535.7954 437121.9264 256294.5238 315048.3249 225245.5509 738467.9557 343881.0462 278128.7054 563776.7739 634253.6077 178496.3126 1586038.167 356441.755 118023.9016 82390.66891 284227.6963 617599.8985 210562.9067 17058109.31 499358.3325 269902.6379 1103683.194 502160.3368 542757.753 75506300.12 225161.3401 234733.8943 141671.8957 234698.0826 229521.5105 264923.7396 303675.0773 312900.683 17711.61716 88304.21868 185423.5833 703551.1355 289045.619 7413259.718 7819222.048 7850495.789 567045.0259 1978637.855 2333951.226 1330627.661 14403634.64 907229.8266 2942062.152 1322488.116 932825.9328 0 0 1151242.67 794035.9111 1201382.064 5194339.253 801789.7036 1066638.232 767361.7195 3384953.119 2172588.791 511161.4575 0 1965523.956 3495768.508 1226974.802 2434155.897 1041864.166 1037302.517 1482287.328 584383.6716 1832073.827 1795504.832 925902.603 1374763.468 999434.7667 2242145.515 922284.2788 3258060.78 1360999.349 2743648.953 0 0 4156225.535 5671572.294 5102964.776 1374459.402 0 2661607.936 0 0 1379290.295 2611941.978 2597086.434 1775878.242 7292354.762 1840853.542 912534.1657 1083387.789 1164941.142 0 1902659.251 3367878.458 11450558.88 0 1680893.693 362065.8638 3971704.307 4470490.354 0 0 1920217.473 5499754.859 3583090.614 550181.2973 2804133.724 4788645.574 12091274.39 5524989.174 0 3816869.14 7534985.409 1618481.171 1137261.215 1649140.076 2678121.285 1530398.898 7439518.208 3025866.93 0 0 0 4189063.916 0 1913051.297 2627162.968 0 0 0 0 0 0 0 0 0 35692315.87 60171616.68 9147131.358 0 0 0 1658609.12 6648886.311 2833699.949 991417.6286 1749739.065 0 0 0 0 105774.4782 0 0 0 962034.2034 0 4211673.563 0 0 0 0 0 0 0 0 0 0 0 0 0 234.1569_207 - - - - - 234.1569 207 4 234.8467_39.3 3237367.428 12849459.57 8359738.092 8874153.026 2418363.569 2650761.512 1151273.154 303725.5265 0 3733208.374 3187672.992 1166390.444 919972.4687 122513.4403 710947.7081 145938.9314 296691.8175 223016.1849 2609697.132 827882.8511 2366578.929 2088174.025 762555.2671 110344.9914 650978.8694 3159078.453 3404189.627 0 2838413.139 1407090.126 1015258.779 193945.6339 2593066.575 2818315.883 2222018.193 2981099.83 2705263.141 2440842.884 1131582.215 1061652.519 370056.2117 1788100.287 2295415.204 1616288.737 1946499.513 976593.8416 7585116.54 9252192.962 12681827.51 12379118.87 9164677.944 9570611.789 747016.1864 1544487.656 3699417.274 891478.328 781045.2604 1915832.374 593058.6864 1197953.932 606989.5426 1086268.261 505834.9869 2472461.972 1495233.756 2372331.863 776334.0993 3201387.631 1112963.979 854819.6259 1313487.58 2298305.102 1330555.44 743170.4725 1136273.852 1641699.547 1484953.42 623932.336 559722.8104 2391932.723 731453.6488 1635063.59 1340105.414 1230844.158 595811.4419 1946434.885 2400934.925 1892260.733 2629936.523 879782.5102 886235.5535 734041.588 777285.5096 701998.7121 10392457.97 10254656.35 12182507.55 11158395.2 10393495.01 10305627.86 1255744.316 567727.7503 1570918.778 447486.0203 560841.4628 3728392.944 3112018.27 332361.0053 257606.6002 1970963.939 1258355.331 581739.6116 2044553.077 2123967.117 1680607.91 367838.0668 551663.3282 3266965.829 1735314.564 1604801.075 927617.2293 543347.4124 2036808.511 1659638.834 1687764.648 2305997.731 2893234.64 1095389.531 970565.182 1472940.704 230624.5611 338882.9902 1993912.857 1386053.982 1849174.37 857757.4472 1367146.781 615918.8672 2595842.948 1641488.18 1184814.91 511223.9415 9948179.605 9590799.409 11346925.23 11347133.62 9501012.589 9779379.637 1722803.378 1041836.589 524733.9059 382475.3785 3222083.693 1891128.532 1136541.53 2728178.529 1924902.052 3181759.701 530790.082 1718513.705 2011763.423 2608616.853 1042078.426 462129.8147 487276.8961 522866.1365 892917.4722 1612273.562 906617.5168 261398.2418 448628.7628 202118.9572 1706462.963 565493.7695 1217300.694 465346.9812 1440818.346 2956419.602 3594414.415 2944015.488 949409.0887 2386842.334 1165350.855 251115.7726 260055.2182 473484.4367 1165069.008 9766877.797 10020077.58 11651075.48 1907477.091 234.8467_39.3 - - - - - 234.8467 39.3 4 234.8581_35.7 53286735.96 5267263.28 3370904.507 4045793.22 46186513.59 46532615.88 15160985.63 26238411.11 62101796.02 22130814.88 31834068.73 15438592.43 45004570.77 22836901.78 28546042.9 34398754.89 29823247.81 17119234.04 46791064.57 7691756.443 45002310.58 40760163.97 18638611.51 23500422.15 55437970.28 55389027.15 32548120.97 42612684.95 15912163.89 16865966.64 21264984.33 22277836.98 45632085.95 38962801.15 28466674.39 61704873.52 9032121.682 14839052.87 13227043.78 25520056.03 23453782.32 34618731.79 35361050.56 31761618.69 46838828.65 46747344.69 4703279.852 4395707.03 6305909.3 13199590.69 12020348.89 12606304.88 21966976.71 21917558.96 43595331.78 18015353.7 20928954.52 24970460.93 25185578.18 23965738.42 13310529.76 22666007.52 54433929.91 47132627.69 22345108.12 15370492.71 18587377.75 24773892.13 69081335.11 27656555.97 21793899.06 30369717.49 20404226.23 18843160.12 44114691.45 76290569.34 33542347.8 15356318.03 13967887.37 40012073.88 16321176.89 12087960.41 32465660.87 37500001.48 31297089.65 34040734.75 30414516.2 33263935.81 19726248.55 20449957.7 13279590.24 47722581.9 60713723.41 58751952.25 12232122.33 11846324.73 11973437.85 12870243.12 12924455.44 13466727.14 17053951.58 16508628.07 25372127.96 43758083.77 37982096.9 20797936.2 23664523.9 22483144.38 28350882.18 53748707.07 59654209.45 14584789.1 36286410 29529507.5 20535713.85 24347863.36 20847734.55 31279325.21 25689740.3 21340487.52 15916084.34 15429959.42 23158239.52 18499863.84 43848887.63 88274942.83 19595579.8 63146169.07 61863964.41 54407837.43 24681935.63 23657286.11 40114418.71 11631222.09 52733882.45 15272644.93 21724152.48 19011047.76 21418422.21 20533684.83 37820573.81 39217355.74 12584278.1 12767384.02 12889795.75 10498421.59 10994062.26 10697458.26 13758960.74 13462459.76 26944406.1 10335470.17 30133584.61 11574086.36 25464952.01 34447746.57 18530962.55 17832386.4 23991170.77 42468793.91 25018027.64 53107835.53 19093816.61 38350320.16 28853987.02 50021665.51 19476862.87 13079222.09 12915560.97 30715264.4 53651233.65 28743826.43 18223295.16 50530473.68 30132769.77 25073010.26 43945463.08 30159551.76 18105871.61 33346748.42 30138132.16 30650184.35 29016324.29 75018741.2 31444606.91 41943600.24 42528204.32 11924078.24 11619417.12 11396378.75 82259212.15 234.8581_35.7 - - - - - 234.8581 35.7 4 234.8677_57.2 375077.7661 2756981.337 3136347.191 3229643.481 940622.5047 730114.2295 154944.3595 134638.0056 197847.3987 230550.9025 241518.6648 315821.6505 0 433744.4664 369976.3427 147104.2517 353855.0589 240959.4928 341068.4975 312968.8358 345058.6411 405959.3803 281725.1837 382933.1061 553311.685 379310.5193 175851.6081 261330.0864 312629.5356 278595.5425 240377.1415 312199.0637 360521.1925 334619.8074 306423.6758 292414.2431 218909.838 309396.0292 197102.4616 387092.1271 0 300597.0728 430379.5005 239100.9579 416601.0877 554650.4527 2739082.977 2930317.369 2825282.22 2251692.227 3859441.205 3675386.321 782701.0173 526018.7173 378832.6823 428420.1284 389728.246 0 376913.2707 548950.5158 420844.7568 369511.3809 314939.2247 313092.3806 633047.0054 222584.7749 294751.3865 325149.025 0 320831.256 286489.1177 405257.2476 307406.2597 294286.0471 124722.4483 442091.8543 289663.9479 344295.0653 193128.4736 0 336094.4789 295359.1398 439235.1874 0 369715.9307 327697.9601 0 274883.9795 226780.9933 347479.6467 0 326639.8346 402008.0357 427658.1691 2167417.267 2415072.618 1555178.477 1856839.794 3651797.754 3333630.117 757138.6698 0 0 469541.7823 404046.7885 0 377725.5024 564448.6375 521779.9976 334892.457 0 118820.9314 463528.4429 0 0 0 254653.295 0 226987.6613 308820.7204 249607.8117 128427.9702 332143.0772 318261.496 205234.1228 408913.6241 0 0 609783.0612 224845.7458 0 171495.7037 231511.134 216600.3931 0 256043.7753 273355.5793 256148.7347 452554.4546 195111.5754 594791.5108 403325.0763 1696301.405 1895814.729 1799491.695 1466277.794 3302998.318 3148251.836 227395.6874 366315.2244 556663.9667 275223.5359 204787.6843 221998.4965 247554.7856 239805.7916 258658.0879 296370.6071 206710.1253 75554.33464 364689.8139 295784.9132 245787.7956 0 270208.5873 0 0 96831.53559 204620.5634 0 0 96318.94337 0 0 476431.1743 408872.0484 0 0 0 0 0 0 0 0 0 0 0 2019125.235 2399517.983 1411811.348 830068.9419 234.8677_57.2 - - - - - 234.8677 57.2 4 234.8709_107.2 2989572.375 1935109.797 1863129.459 1671463.752 1490418.091 1290996.627 1773100.105 1794908.313 1612379.117 1275245.669 1217316.087 1341579.501 1539991.047 1511211.298 1710202.065 1400832.235 1788012.257 1877490.815 1767198.719 2086013.025 2002169.302 1948145.929 2178949.776 2320967.043 1968150.403 1905234.668 2261059.414 1754079.008 1857521.354 2082402.733 2241094.095 2208608.427 2191462.973 2074470.028 1923621.767 1769743.751 1945309.876 1819717.851 2159875.783 1991498.43 2088572.551 1932556.483 1764889.367 1796669.505 1468256.177 1507162.778 1835096.089 2170955.517 1929486.257 1976259.179 1003255.857 1792939.053 2082065.825 1539243.443 481830.9339 1026386.923 2074100.878 1620711.431 2081131.316 1582181.468 1611382.876 1677176.619 1607998.538 3755912.447 2128960.396 1862851.924 1782488.499 2154919.443 2095761.683 2108461.443 2034711.131 1487311.538 1586286.784 1589215.983 1964399.503 1914860.592 2031906.021 1847722.035 1868496.79 1463717.633 1444360.605 1883931.69 1907576.77 1485987.556 1387204.329 1766422.743 1855993.352 1428886.531 1872411.219 1809512.482 1826427.153 1363960.044 1644860.108 905845.2951 1272871.397 1255289.414 1667393.378 2015475.209 1640867.363 1685077.171 2053982.315 2058577.412 1841119.4 2148878.453 2064888.767 2145370.994 2015154.736 2263157.813 2022879.132 1669077.656 1774020.638 1766083.743 1720081.502 1813008.947 1968685.59 1961156.929 2009942.358 1967042.794 2020906.988 1891017.859 2051420.993 2334083.275 1642553.547 1980972.789 1884327.852 1857770.216 1984720.603 2108882.378 2042593.181 1740343.807 1796746.151 1827654.584 1718725.406 1731396.187 1934907.193 1039001.92 1785409.772 1950424.026 1664651.918 1875723.632 1535548.935 1673747.941 1734853.85 1887684.688 1620290.748 2066679.012 1897698.456 1800884.682 1451428.731 832560.4592 1603938.562 2210182.605 1643516.718 2117003.894 2144216.093 2131785.786 2121932.505 2010854.257 2006766.124 1778178.666 1968166.773 1976829.379 1784436.719 1242349.098 1574036.836 1369504.535 1992090.605 1464139.197 2246844.48 1776499.463 1689134.928 1107864.438 1299494.978 1866798.226 1731565.016 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606322.3857 462561.4969 342459.3985 162692.4345 786015.8855 612457.6414 565785.0237 583098.4241 404846.7425 465017.9157 315013.2294 247704.4441 471856.7072 565118.22 671485.1553 531243.931 778187.3124 173842.782 327289.0356 165902.027 233245.5038 300466.1229 0 209513.8659 270122.2798 442334.2152 447977.1625 589497.8063 327649.1959 436570.954 479253.7195 666204.1091 635332.9087 902310.0402 1066643.663 619107.9594 833411.2106 1017240.185 972621.7148 0 829438.6027 429856.4257 553165.8161 643752.0715 789116.0138 621394.4859 823902.4761 1141645.894 848099.0655 815567.3645 724523.7476 652068.3489 1146205.454 747219.2241 576121.3168 826440.3126 885942.8505 576907.5739 599110.5504 818356.2297 645499.4343 461438.8275 604069.2827 302936.4936 439087.4262 222064.181 364291.5284 447794.4428 334022.6793 322063.7414 216877.2998 56234.75703 583807.4961 642611.8479 403113.9432 750370.3675 614785.8134 724466.2177 342923.119 693339.5248 645790.0264 935926.0227 691275.5634 342373.0092 495729.3974 688756.6767 556215.9232 834081.5327 408193.7098 754844.7334 955913.3433 786007.1204 789220.2932 955935.7396 775386.363 640881.7317 997084.7881 878442.3542 249029.3245 729707.6577 796294.0326 803190.3511 806534.0525 654474.2016 590628.577 800455.5498 529839.3509 494227.0939 709243.7153 760252.7461 0 238120.9143 339478.2842 326076.1831 234.9808_151.5 C18458 Diclomezine M-H2O-H Unique NA 234.9808 151.5 4 235.0064_142.7 805549.0408 570373.4084 323409.7333 366833.2285 729700.9537 591880.0604 580309.0395 609280.4327 784240.9335 495596.6561 612896.2298 409720.8883 310014.1846 454764.3197 654369.8889 487312.8761 412506.8964 657940.669 599761.3759 605517.155 463410.5864 572907.4562 680505.5539 953084.1762 552191.2874 661959.6024 800635.4807 641283.0753 627823.3607 683636.2435 471511.2753 633587.8745 444980.5366 639291.9178 1013446.789 414701.6378 486431.3513 598406.5018 643360.5713 569472.3987 851114.5338 750068.4095 714508.0887 387540.9987 570172.1762 855080.7235 534468.7419 370240.4025 256317.0956 353663.9951 373878.6096 427240.1259 780843.9033 586606.2993 610906.5608 520481.8662 639812.7881 942613.9191 1121208.39 844560.832 903275.6812 933023.2686 878596.0905 509646.1126 599826.6694 579294.0653 433938.048 559112.7147 369669.673 778144.9593 511527.5 685563.3068 570273.1716 577973.5847 592445.7716 558653.1251 463318.2079 549635.2831 542599.2301 500897.4326 464412.861 321951.098 416822.4584 484166.9705 557494.691 591332.503 616254.0953 719456.6601 590166.4396 577472.4918 498498.1678 818956.264 633223.5074 589354.6812 391497.1231 437277.5487 448114.8281 437092.1461 290219.5429 555079.8153 452237.2543 801515.4246 772572.4154 585861.6442 416245.5487 600593.1361 540765.6537 459616.1685 637096.3753 598985.6038 542104.7575 873572.1049 578385.488 493835.5706 422508.8807 535686.446 496569.8273 623971.7403 314380.8104 929532.5285 668515.6797 901108.1435 686779.2857 640089.9441 633279.9633 880438.4726 937041.774 592884.0042 856970.7298 449938.8985 562904.0844 583658.8421 574783.8188 663814.973 504845.8667 605232.7288 657032.0039 513268.7821 522049.2645 1040283.432 650807.5012 406150.273 365005.7529 337122.952 429164.5573 252629.0557 406331.5328 415038.7927 525998.1918 422074.9073 366901.2996 574257.1038 542153.8088 586138.7038 636025.5011 511064.3977 416041.7708 481440.0107 456006.0289 663954.7498 647906.0105 902985.2476 630868.8344 932663.437 704617.7117 669284.8201 691734.9513 649333.5911 702234.7755 913552.3247 529589.8638 517929.2898 505343.8966 868696.4129 643949.3548 476557.4452 654436.0919 776496.593 277934.7116 855267.9947 408623.2231 913834.4237 760578.7244 601151.3838 600135.3187 551860.7749 631610.7982 338699.7673 293062.6305 444803.1386 958106.1435 235.0064_142.7 C06641;C14611 Bis(4-chlorophenyl)methane;DDM;1-Chloro-2-(chlorophenylmethyl)benzene M-H;M-H Multiple NA;NA 235.0064 142.7 3;3 235.0071_24.3 2992027.792 2025062.595 2111847.776 1994674.336 135395.4532 41973.30522 24037.22714 35850.47871 1643903.294 28008.94493 24117.60422 25605.53389 766454.1916 30485.10403 50188.38809 23686.83755 26447.99472 36471.6982 85278.5706 64174.81803 41926.4413 22041.96821 30726.23528 71158.08804 93263.42081 38292.0348 83008.66727 22104.90756 25521.06984 25244.79065 114758.1602 23493.38762 674311.2653 746642.739 15313.45269 1079863.513 24696.59169 16885.71019 64888.94798 14003.98739 16279.61248 19297.43139 58053.08137 15694.76702 89503.68055 137970.517 2112965.699 2197956.972 2268983.612 2691291.34 2275745.303 2521012.297 150709.4296 192125.4448 155642.2988 119945.1299 124100.0926 126839.5792 137615.4908 132450.8188 140539.2538 140663.8982 136085.2342 1148053.815 86808.55143 120499.7526 110365.8941 148266.7581 108992.1156 121528.2931 95935.39081 112813.4976 106051.3149 125853.1846 119942.8881 440467.3003 127894.5729 115315.8011 169993.8906 105551.8406 91126.26922 73547.82234 117869.6662 432716.0329 96375.23309 114741.4505 117560.7453 109218.9863 111296.6919 112964.5953 129930.1325 115775.8196 205336.4059 80522.52824 2284387.015 2227287.327 2610911.396 2379601.692 2166950.503 1942894.227 57040.35233 246568.6068 46076.78233 145503.189 234080.7607 50369.99736 44311.13763 39827.97237 46818.73555 3084498.476 80745.88538 81390.10135 36103.54566 62506.41438 172821.6008 37835.83221 37507.35005 57489.51875 96773.94481 47482.92392 66108.66954 159179.1802 50112.90589 43848.79793 41025.04124 127905.3843 83314.67533 256972.3124 1505222.563 920727.4502 142292.7327 228895.162 429764.7623 101006.8177 97328.07254 61701.56936 61908.94231 57532.0132 55675.85531 0 38887.99497 73762.7712 2093377.724 1911800.183 2184372.381 1647884.867 1551988.48 1702093.131 137372.1073 139591.9924 105822.4475 105890.3885 161117.479 88775.30766 215148.4053 101917.8565 119031.7858 106286.5189 108047.2266 135727.1295 118700.1417 157287.4503 116547.9097 105525.0618 112895.5063 666537.6103 117110.7258 116627.654 108548.7232 99773.10951 97948.20333 88019.89611 161081.2054 93652.95168 313138.8716 219338.2909 104021.7237 133478.4559 195395.7175 173230.8372 2010872.208 152448.0951 90526.80304 408566.2932 99255.49138 110021.5454 100546.37 1509951.439 1253808.483 1651117.246 4049683.072 235.0071_24.3 C06641;C14611 Bis(4-chlorophenyl)methane;DDM;1-Chloro-2-(chlorophenylmethyl)benzene M-H;M-H Multiple NA;NA 235.0071 24.3 3;3 235.0303_69.1 363099.1612 0 0 0 535576.3169 389731.0931 60472.05684 291533.9049 600763.0206 428951.681 557230.7319 1595706.061 3494214.58 419994.5161 378822.7963 795741.6827 593379.4734 0 266529.6026 544017.3033 474393.3456 482762.791 1227862.895 683952.6966 523065.1875 492797.9167 1262059.507 484988.5436 704061.1412 603949.8742 670116.2055 420281.2503 690641.9253 749381.1006 501069.3138 1128291.464 1247113.988 1503658.693 410041.7623 528221.5571 680870.7318 770303.0038 383751.4317 521961.2895 377345.5168 329791.5391 0 0 0 2034015.96 820042.489 1234404.278 329049.1396 365691.3788 410409.7306 400498.9853 522225.6972 267423.3884 320822.8324 1108637.54 431306.4781 578681.0244 804672.7464 494704.3685 436431.4762 394091.8188 378367.3333 644211.5736 552026.7284 750865.5187 389344.6705 300119.6049 419024.1281 351761.6142 470321.635 500636.2688 287482.512 409854.9032 385204.8653 495586.6307 477302.0094 394828.8753 552865.9278 1046218.541 404308.9926 3537939.385 515978.1781 406114.2166 308772.3388 554118.6876 308118.5195 529274.8671 804633.0972 525789.6688 444073.2846 754096.0162 0 0 926506.8679 787940.6572 461489.696 291880.5338 494301.4895 176449.0315 2327166.847 308021.7766 649784.3648 291636.0498 158907.7102 723746.4869 1161715.576 243631.6115 486826.7979 463247.9436 446077.8306 185919.5276 306124.1731 505993.5305 505492.7457 424823.6119 155385.1028 117395.5452 677948.9244 686256.0841 1331137.708 524620.7683 627647.5588 238907.3652 1472977.967 1777999.089 364094.5951 410821.6043 857061.5881 339842.1873 1842811.396 124650.6086 161361.5148 553540.3762 442386.1218 174721.7518 1681942.538 880909.3749 1093393.7 146692.6771 0 0 0 0 0 727733.7695 396754.1621 0 0 302771.5332 641180.4174 552766.5792 649894.6418 1744389.853 620152.8831 1300848.433 714713.7898 1088604.413 455964.4611 837172.403 855354.7697 757744.6378 414323.6709 0 57300.68029 269522.7889 350576.1684 1114748.455 278507.4925 589785.2561 1164349.552 767818.1059 449192.8939 453654.774 0 397562.8608 1954630.274 821485.9775 511666.0626 303395.6897 898472.582 689939.947 1601358.385 0 0 0 304816.5616 235.0303_69.1 C19688 2-Imino-3-(7-chloroindol-3-yl)propanoate;7-Chlorodehydrotryptophan M-H Unique NA 235.0303 69.1 3 235.0382_19.8 0 0 0 0 0 0 0 0 0 0 2765589.314 531557.2425 101837.5286 0 0 0 0 0 0 0 0 0 0 0 1276633.754 0 160282.293 0 0 0 0 0 0 0 0 169938.4935 0 0 0 0 0 0 0 0 0 0 0 0 0 1878271.83 0 0 0 0 0 0 0 0 0 128761.2022 747111.6862 74096.33222 208747.1436 0 0 1080322.038 0 49910.0768 34648.75801 0 0 307481.5172 0 0 31414.53238 0 0 0 0 0 139956.7491 0 0 121374.1369 0 330789.7577 186738.5609 0 0 0 1454815.235 0 0 0 0 0 0 0 0 0 0 0 0 131659.5083 187153.0229 0 146689.9072 0 0 782019.6977 188767.3763 0 0 0 147101.7294 0 0 158349.5917 239731.0176 0 309583.6456 0 0 118935.7928 160730.872 124301.9715 138831.3229 148168.4123 156823.6082 160911.7179 265635.7816 118122.2429 157411.8279 137367.703 168749.8565 0 0 153043.2958 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 785325.5543 887356.126 0 64007.72018 0 0 0 1985133.346 0 0 0 45449.30698 305788.3068 0 0 0 0 0 0 0 0 0 0 0 18343.69661 0 0 0 0 0 0 0 0 0 0 0 0 235.0382_19.8 C08644;C10028;C10121;C10200;C10208;C10291;C10315;C10327;C10329;C10402;C12123;C14344;C18944 Hispidol;Chrysin;57-Dihydroxyflavone;Primetin;58-Dihydroxyflavone;Anhydroglycinol;39-Dihydroxypterocarpen;Daidzein;Alizarin 2-methyl ether;1-Hydroxy-2-methoxyanthraquinone;Chrysophanol;Chrysophanic acid;18-Dihydroxy-3-methylanthraquinone;Digiferrugineol;1-Hydroxy-2-hydroxymethylanthraquinone;14-Dihydroxy-2-methylanthraquinone;Rubiadin;74-Dihydroxyflavone;46-Dihydroxyflavone;Quinacetol sulfate;Quinacetol M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-2H Multiple InChIKey=KEZLDSPIRVZOKZ-AUWJEWJLSA-N;InChIKey=RTIXKCRFFJGDFG-UHFFFAOYSA-N;NA;NA;InChIKey=ZQSIJRDFPHDXIC-UHFFFAOYSA-N;NA;InChIKey=LQGUBLBATBMXHT-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA 235.0382 19.8 4;4;4;4;4;4;4;4;4;4;4;4;4 235.0818_68.2 118216.1836 192023.3457 166152.8277 169083.0571 0 210124.2582 0 263355.7586 0 0 0 215796.9097 399254.0717 0 209169.9575 0 0 0 50156.63241 0 0 0 142079.4263 0 0 0 0 0 0 0 0 0 339784.8626 0 0 0 0 0 0 0 0 0 0 0 0 0 419719.3387 210538.579 182715.8469 151048.729 175699.1315 431401.3209 0 0 0 162130.4938 185919.3811 0 309869.6171 136353.9829 0 156936.9087 484116.4356 0 0 119267.315 0 0 0 0 384450.4052 0 0 0 0 0 648112.1605 0 147806.1781 233274.8975 0 0 0 0 0 0 0 267985.2817 0 0 0 0 0 0 104089.0439 113262.7143 132515.1147 69238.55429 108003.6919 195947.1783 0 0 67723.49577 46480.82896 180423.6 73033.84957 13230.62112 0 0 0 0 13042.45569 0 0 0 59259.80651 13069.99209 0 0 0 0 79425.21582 13094.19075 402155.2085 405245.2659 0 438283.3878 101819.405 12966.52197 0 0 0 0 12583.93284 0 0 0 0 55303.74313 0 12662.78709 0 95400.6414 76294.82735 56056.40484 78958.39752 0 62517.4699 0 0 34005.11446 19162.74881 160536.5812 0 0 0 50532.28737 317076.2551 43783.31374 0 0 0 0 0 0 0 202221.504 27005.46947 34470.839 0 0 0 0 0 0 0 0 0 171066.2345 0 0 0 395109.6455 0 0 0 0 48458.48027 251035.6636 56160.29629 69291.64507 235.0818_68.2 C06953;C20463 Didanosine;Purine deoxyribonucleoside;Purine 2-deoxyribonucleoside M-H;M-H Multiple InChIKey=BXZVVICBKDXVGW-NKWVEPMBSA-N;NA 235.0818 68.2 3;3 235.0964_43.3 1820416.953 612630.3585 2897731.992 2855649.574 0 77318.29212 0 0 518968.4458 0 0 0 0 0 0 0 471837.8352 0 0 0 0 0 0 0 209398.3519 270200.609 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 61939.47157 11615.61084 2150574.499 2312705.193 0 1035902.08 1516833.192 1368617.234 0 0 0 0 0 0 0 0 0 552364.0991 0 0 0 0 0 673449.4166 0 0 0 0 0 0 0 0 0 568771.5757 0 374716.6834 510836.5437 0 0 442922.3733 0 0 0 429478.3616 0 0 0 0 0 569628.6959 1137647.415 1231971.83 666480.6238 0 1338780.941 1523339.81 0 0 0 0 568804.6775 0 240013.6521 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1666340.137 0 0 0 0 0 2750204.935 0 0 0 0 0 0 0 0 1447322.764 0 1460251.522 1391017.073 0 0 1600643.344 1374416.425 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 0 0 1573639.491 1363290.342 0 2775203.181 235.0964_43.3 C12457 3-Dimethylallyl-4-hydroxymandelic acid M-H Unique NA 235.0964 43.3 3 235.1013_176.2 6408305.898 7509866.66 6120130.635 6364579.852 2500349.745 2190115.327 2971123.831 3422401.73 0 3688294.816 4131043.357 2809232.402 5111975.449 4501951.384 4901051.327 4269558.294 4595442.297 5902442.691 3572276.474 5173227.053 5180207.444 4486435.899 6882388.75 3157564.235 1114605.895 1087874.741 6141061.768 5666010.812 3507022.655 4092905.783 5386172.72 6031212.043 6310558.195 5352192.257 5928309.005 6144709.011 5976854.777 5559763.869 5674303.522 5728580.472 4602373.207 4659343.638 3902035.763 2668722.453 581286.5305 652670.2426 5226022.444 5185731.375 7023767.841 4521615.08 12159511.46 12171219.9 5191017.343 5187979.111 3250689.116 3705736.83 3400712.173 3907239.54 3745492.702 4003640.909 3733487.507 2254406.6 0 3079754.363 3294915.804 3458368.874 3731229.356 3360964.622 3833675.942 3701988.778 3823116.828 3937359.49 4415274.743 4315247.169 3821555.556 4144405.234 3071154.422 3725633.81 3699989.114 2957370.121 3592571.75 3903143.14 3792897.588 3960818.701 3838836.979 4243721.139 3513981.165 4120148.561 3368762.849 4492176.476 4362784.627 4297436.015 4315750.829 4215231.613 10566993.12 11510306.27 4329219.671 2971010.801 9702488.714 9839613.901 5916414.119 5904817.787 1110022.511 3746668.403 4421056.422 3656923.335 2905158.606 5216575.213 3650286.315 3958384.096 2649862.408 1223393.802 2484558.645 2623254.48 2894063.658 0 3396194.369 3011590.318 3227493.297 2450550.316 4793863.986 4696716.523 4308099.405 2877992.772 5088765.527 3385367.401 3148686.911 3566900.977 4206827.825 4407963.252 4620026.721 4302409.96 6577691.014 5815923.21 6352084.193 4966803.548 6111842.813 7422107.375 7563768.291 6257403.751 3665886.405 3509248.471 8153073.315 8743125.094 2771380.191 6075553.284 6539249.799 6251581.187 5331194.017 4681172.256 4651735.335 4164238.319 0 4610754.7 4541601.614 3080443.809 5512702.093 4040319.106 3315687.011 2859623.764 4831832.948 4446624.634 4379980.578 4288203.382 5411987.342 5397284.868 4635770.201 3318781.824 3287778.191 4027922.961 4172743.927 3179852.465 5164254.488 5712876.778 4586291.198 8005524.602 4040501.899 4125377.601 13144033.18 4313417.965 3697921.77 4045045.181 3769373.344 3534408.857 2231459.348 1510341.947 1916683.068 6048622.377 6542640.218 7389914.388 6685578.355 235.1013_176.2 C07261 Octamethyltrisiloxane M-H Unique NA 235.1013 176.2 2 235.1327_119 218440.2832 381302.8309 248006.3849 231323.0778 0 68881.22929 75107.94941 95125.3214 98853.34751 0 0 83524.56224 35453.10213 133282.2196 231670.2088 111909.7076 122650.3671 187834.4886 39516.66759 82873.73027 0 139729.6446 124308.7444 59482.57269 46919.08915 0 43612.22598 82460.44965 82863.37507 104192.148 87124.30753 124349.3924 77276.20439 0 127436.9418 216533.9993 0 35516.16065 132971.5637 162014.6506 68430.54631 95944.30944 25172.70808 110469.2531 38202.17557 0 172983.7426 258964.3489 332919.633 352050.9935 259117.652 252550.6598 0 111560.7225 8948.579983 128037.6691 118370.0529 191946.3517 161301.0094 0 72115.14845 104545.5911 190291.3682 71521.23346 85045.00952 116843.8815 62121.68061 0 138552.5369 0 190444.6005 100677.6871 0 69073.80413 127455.6846 127794.9581 103243.1165 64364.98662 81832.53715 68756.90034 190682.2784 50557.48846 33549.82126 0 71851.74547 85172.88952 152112.6636 92530.8363 0 109513.3376 90631.83694 227279.2602 0 0 297048.7987 222224.0855 276558.5453 268446.6858 240637.9124 229462.4656 0 52705.81592 210891.7521 81981.90781 96023.277 28405.71149 64578.44524 144692.6464 93989.95788 155187.6429 150929.5862 231343.4085 71680.56076 17792.02663 51989.00066 83122.8332 33506.41096 57490.60802 0 20904.91906 5179.156708 12314.96009 52884.96396 123102.9648 114563.203 121269.0957 56493.35802 154956.9591 178435.392 20386.6614 11037.05227 78527.00548 92090.05162 90977.23664 36314.10474 118921.2078 12701.36658 20242.98601 18257.18686 83547.16642 114201.7835 149300.0752 244548.3817 226275.2814 276884.7148 200367.0488 181270.1153 182657.0961 0 0 73751.31864 0 108111.5936 72871.6132 101108.1528 40020.8462 61502.01337 104790.1257 60143.86244 28240.55117 0 75941.86774 38103.1329 0 0 58949.77992 32369.64975 28369.89264 0 171889.7794 155585.2849 76789.20506 371316.2376 0 83950.94824 53267.66642 70211.79176 43362.10192 33903.92523 40409.65688 60112.41162 0 80214.19856 76110.65377 41361.4371 125337.7279 90442.00285 155398.9388 185300.799 232432.2007 153933.0689 235.1327_119 C14274;C14718 4-Heptyloxybenzoic acid;Heptyl p-hydroxybenzoate;Heptylparaben M-H;M-H Multiple NA;InChIKey=ZTJORNVITHUQJA-UHFFFAOYSA-N 235.1327 119 3;3 235.1328_182.7 178296.9865 257879.1586 292151.477 216349.1462 0 485486.512 328871.5426 263794.7885 247293.8022 0 0 113868.2696 327135.1891 181867.7835 161753.2264 186376.5458 228471.46 241182.3138 290033.6982 249857.9708 142639.8304 131835.1384 163931.7889 251524.2141 155997.4349 246177.9884 164981.5125 336836.1276 190866.3334 331393.9024 196084.7205 67691.04321 177783.7025 249752.4839 114270.9209 197759.9688 246407.133 80431.16317 327389.2582 149874.6903 63990.96041 72061.03235 102156.6472 120138.3099 172764.3898 155355.8299 80748.58879 72036.26865 62272.93847 293758.191 200187.6801 365334.8691 0 278025.6714 334722.4125 90199.41074 142346.8272 241456.2248 327351.1043 230982.6624 96948.7669 242049.5185 207916.1927 207829.5357 90091.94235 251247.7893 195124.7248 289502.4427 165459.0135 139981.1579 154676.0104 197320.4917 265097.7356 177994.6044 105252.4913 203174.9602 310891.0408 215842.2425 243905.8218 86075.35387 189275.0326 167519.3361 218902.5329 154743.2208 97851.84255 282167.6397 223006.1196 118837.1783 172920.561 226444.4258 84011.27841 194391.5515 242151.1871 171888.8645 250944.1485 204872.4491 119964.4023 143320.176 83519.59087 227912.9547 0 0 122010.3218 368107.4651 322098.967 216451.973 213572.9337 268873.7791 116107.1458 219112.6023 125836.6948 213866.5652 120606.3129 139066.5292 261544.4478 108406.2886 279144.3888 80584.2309 0 109650.6903 119369.9297 277704.4874 130714.6426 60569.94431 384914.3339 239765.3178 192531.1279 344283.2244 289529.1674 108171.8417 222583.1047 187493.1911 142627.5265 143608.8436 432888.5208 470816.9991 313092.2326 131116.3334 83788.2121 167019.1746 209777.8712 132051.4484 237403.4746 146157.9771 303119.0727 75888.35255 58418.1595 156162.0885 303042.4388 0 264028.4362 0 206471.8611 322052.1542 116135.25 251965.2808 272760.4145 254075.2936 162623.3901 135267.0225 0 146189.6424 114442.3397 81921.86058 0 187968.4894 255999.6965 191789.231 272982.1069 124252.043 241142.1477 278153.0488 558466.8356 0 119426.3354 136429.831 84298.11213 70659.64882 185075.9455 86623.72931 110039.971 255019.2311 206084.6047 159910.962 203935.2426 163298.416 237997.3229 171279.9365 278601.3337 137780.1798 320689.0355 235.1328_182.7 C14274;C14718 4-Heptyloxybenzoic acid;Heptyl p-hydroxybenzoate;Heptylparaben M-H;M-H Multiple NA;InChIKey=ZTJORNVITHUQJA-UHFFFAOYSA-N 235.1328 182.7 3;3 235.1602_201.8 0 0 0 0 0 0 21278.66064 16859.66161 39830.28256 0 0 50368.32601 22308.09463 142729.5877 71363.24161 0 52114.07765 264279.134 45349.93012 34915.81626 33518.45634 325517.7499 104238.751 32079.56251 314881.3716 234541.7104 48185.89939 24699.04422 0 1277799.762 32801.94904 89099.92657 66414.63786 41022.81774 45211.86307 5256854.59 66445.17192 29829.90407 106472.0993 95740.9896 17946.08619 60428.06575 26096.40414 46276.76209 0 105138.5575 0 496370.3191 0 0 0 0 0 0 196068.3165 1540391.502 231154.0826 0 0 1089415.243 0 578539.4638 0 0 0 809727.0984 0 623729.4131 0 0 0 0 0 0 0 72504.4636 0 207223.3117 0 224456.4136 833344.8538 269596.4097 0 0 0 0 0 0 0 0 0 0 0 165808.5952 0 0 0 0 0 0 0 0 200778.2657 392780.5629 143089.9137 477112.1761 211517.9228 96378.8429 166465.4737 297345.5884 125308.1601 686227.5571 135752.9379 161705.2798 314698.3729 175225.2271 208369.7752 167546.4999 206539.3878 209495.3002 0 0 382892.6145 221946.0877 183113.3958 107995.7213 87725.59011 183398.1886 336439.3405 214559.8664 123997.5196 158847.2649 212278.557 135605.4983 137788.0202 129588.3593 128290.1786 160966.005 220024.9226 114010.7837 479888.0164 688332.3543 4781868.262 0 0 0 0 0 0 0 0 0 0 0 0 482013.8692 2105181.209 3652538.812 468649.9194 259213.8766 0 0 0 228526.8867 40894.03743 0 0 0 670971.8018 141898.4948 0 0 0 0 0 0 0 96941.30106 0 0 0 0 133270.2832 0 1079397.561 0 0 0 0 0 0 235.1602_201.8 - - - - - 235.1602 201.8 4 235.1691_192 643763.7066 886044.1818 662375.5628 841228.0996 664134.8343 310693.6646 724287.1199 776662.9374 914365.4128 503059.6083 663530.7231 710034.829 1177439.022 672359.4656 585310.4059 577390.695 748581.8563 652925.5199 675843.6302 672190.3145 709571.2203 621829.1143 667309.096 669553.1511 405689.0909 232128.8172 680994.1452 790316.0995 556802.3364 2857744.035 638999.3245 477169.271 776322.8913 283869.1348 621368.246 2448210.207 547407.0995 546046.1678 637396.001 581116.5041 535285.0168 608861.2759 662551.4401 687758.945 457990.9204 403442.0464 801042.8722 845621.0467 1012878.635 1098804.912 1341668.057 1160332.748 652940.2334 500868.2206 1723095.971 987397.235 969028.0811 613436.0697 763202.1403 750395.3901 553915.5155 1264416.279 2047538.521 0 818075.3958 804799.7605 1240378.95 642381.346 572403.6615 550783.9483 900202.5413 757215.4733 554125.1681 562255.3437 477217.6161 541326.9174 763820.2376 0 607084.6356 523700.9912 612348.1428 541400.5791 490291.1539 494326.4937 491430.5495 621800.4518 489427.0453 514944.2188 646524.3453 476445.5847 421320.6517 668536.4488 467001.7751 396050.4338 860226.4232 1380690.823 1209081.221 1365369.805 1325694.995 1254021.814 627561.2793 0 679626.4016 864296.4822 732747.0781 639250.2268 925464.6196 570402.1437 1709423.658 405083.4221 588378.8275 431965.3362 456158.2172 1352482.927 836777.7288 884495.7915 677784.6173 518236.0248 569167.0401 714414.1008 334303.0787 461392.5035 586461.2959 1077564.015 810798.4714 1011244.353 615999.2788 880988.9669 917793.7917 755559.6729 389285.879 734337.0723 948265.2913 850640.2062 652727.3041 576536.2811 533719.3565 469784.6852 1370068.95 505163.2844 267512.8003 449239.9538 646397.1352 666538.2311 1179559.305 922807.6812 914031.5763 935287.1352 304200.672 414064.6954 895786.4731 391014.384 1017113.27 456347.8518 529162.5491 591348.5114 2261381.807 2550265.156 1428387.327 555184.0031 486049.4493 693060.5255 403558.2679 580828.7064 1180556.416 748224.4572 972573.7051 287143.1522 561795.7031 735364.9765 472752.6103 611275.6149 526562.1509 536364.4917 400878.1515 655968.0641 542741.9511 954701.5304 507429.4997 405941.0789 603802.3027 608267.3433 490338.946 513927.6285 332852.0089 418933.2414 478164.4415 928707.9232 1000252.862 999221.9847 829045.1047 235.1691_192 C02293;C09627;C09678;C09681;C09700;C09733;C16502;C16946;C17493;C17604 Latia luciferin;Capsidiol;Helminthosporol;Hernandulcin;Lubimin;Sirenin;Farnesoic acid;transtrans-Farnesoic acid;(2E6E)-Farnesoate;Cyperolone;Curdione;Kikkanol B M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;InChIKey=BXXSHQYDJWZXPB-OKNSCYNVSA-N;InChIKey=RGGZJNLZRGIMHQ-UHFFFAOYNA-N;NA;NA;NA;NA;InChIKey=YALFFHSIVPCNLF-UHFFFAOYNA-N;InChIKey=KDPFMRXIVDLQKX-WDZFZDKYNA-N;NA 235.1691 192 3;3;3;3;3;3;3;3;3;3 235.9389_173 254433.8928 122249.3034 0 96350.06805 152230.2127 337770.8933 705360.2513 687529.5412 569277.5647 509949.1616 574717.3523 561748.6437 607619.8117 615005.6136 705633.0878 540141.7151 610319.0974 502733.7876 628265.1118 650995.7524 614195.1958 474238.1808 684316.443 670553.7525 503877.9813 499127.997 635607.9275 597499.3236 571530.5516 387443.5659 519011.9343 591301.9659 569778.4813 542208.5967 558886.7687 417464.1743 609832.3409 513540.2862 316650.9741 238033.8673 388307.843 241374.1543 38061.42727 204912.9365 145926.9065 275915.1497 76950.35866 137795.1661 72710.64688 257887.0247 238821.8991 286993.8712 400109.5784 492824.8887 610155.9919 560045.8117 693484.1395 745719.0526 695589.2564 751625.9068 686353.5161 496087.0113 479499.7085 560883.4535 486858.8421 195529.1731 143293.9158 440518.0499 335859.6337 269729.2969 339533.6943 490739.3879 627528.6268 580121.6825 159227.3486 379313.0741 414018.7677 589667.4948 537388.1873 419073.8703 554886.0899 346033.8493 450756.9642 286424.6603 430808.0819 426923.7505 515264.6713 448267.7848 487432.8711 349883.7665 478008.8851 240293.4506 498112.6314 377640.8879 32748.94977 191984.5099 186504.3919 191678.2964 166590.7902 357005.5511 312617.047 274329.6232 520683.7235 459681.7942 398676.6385 374133.1803 249245.3433 327498.3107 432407.2072 487990.4352 270389.8127 757151.396 369733.611 375220.8728 462839.208 374261.4288 387076.6009 652165.0665 574229.0907 704946.992 547524.3626 707669.2482 413964.0225 349126.3335 336794.7147 438811.1636 577522.819 541817.7071 443391.41 477938.6556 556884.4876 472428.8091 529544.1632 593786.1822 543477.2752 458832.8536 527790.2236 219488.8653 349216.6721 273912.2105 127868.2086 721176.8816 185309.0235 221914.2948 298610.5349 158493.9126 301110.4461 196726.261 411646.6459 584272.5762 315873.9017 501057.3928 586533.2304 356002.1296 628787.1544 439422.9839 714411.7476 387149.3991 445963.4879 639278.9525 687764.2276 656759.2461 661130.0741 570477.5412 568176.3566 459374.7766 507355.145 434017.7654 668977.0405 305796.8947 423749.3164 359784.834 415801.8861 226502.3918 222181.1491 281829.5628 421220.0398 308062.2918 273951.5518 391093.7943 297867.5738 253814.3535 345034.7448 603767.7539 406225.474 367785.2989 525563.2632 0 169780.3675 373133.6022 172307.057 235.9389_173 - - - - - 235.9389 173 4 235.9523_211.6 6082841.854 2355630.026 0 0 0 0 5984824.85 2519446.344 3706358.39 3349439.418 2978353.749 1627838.437 1947595.705 2190525.323 1963533.806 2041170.348 3137640.572 3640926.754 3182029.925 2514427.786 1703300.137 3544967.741 4889367.001 2108766.753 0 7497285.35 2433462.999 2372238.006 5391463.517 510367.232 2864047.587 2042656.172 3176562.095 3220648.24 4567662.549 1462476.863 5480614.939 3572167.88 2028899.965 1686316.419 1508829.518 2077216.929 1923017.666 2645386.755 1849337.947 1795090.785 2412859.412 1100841.535 0 0 0 0 0 0 2232158.292 2745067.088 2057194.293 1018420.18 1371288.856 856538.1312 1428005.625 1415592.032 1230944.138 15156891.69 8711629.078 0 0 0 1902550.675 3454321.421 1337890.258 2485747.742 5990527.137 7485293.625 1469593.441 1377939.899 2382489.576 2507313.748 1504983.978 1140525.136 2313545.371 0 1653158.613 2310087.19 2116427.855 2500464.861 1284198.147 0 2931002.538 1852690.264 0 2195592.376 9438433.368 5192919.603 877701.9428 1287354.863 0 0 0 0 0 0 0 0 840677.6202 5105505.411 1525140.346 908842.772 978571.9082 1538799.592 1860508.053 0 1939405.497 2335319.822 2389695.021 2231596.089 2721427.643 2167091.64 2191187.173 2336700.93 11470738.89 18198921.49 2598303.322 2416283.505 2057073.823 0 2043059.67 2266555.741 1478813.57 2022925.333 2492965.491 0 1860564.15 2094562.329 2182126.385 0 3761782.099 2775652.315 2178964.01 2125670.361 15723965.83 0 2648305.947 1322946.364 1067504.171 0 0 134963.3052 2338180.213 142232.3082 0 855631.6091 0 8160563.034 1908019.173 12099177.59 1150804.956 597392.3558 2617645.595 7850059.342 2341416.531 2576408.451 0 2552709.584 1695468.355 2777817.077 2109201.337 14836284.58 9273186.764 1403734.308 1779227.499 1412159.516 2039983.812 1488937.25 1472893.76 1459767.04 1788583.562 904002.0175 6509813.838 1641017.52 1648982.025 1224374.714 1722465.922 1758299.106 1973437.144 0 0 0 0 821507.7244 0 235.9523_211.6 - - - - - 235.9523 211.6 4 235.9524_268.7 3404347.882 0 0 0 0 0 379945.1759 1167073.809 292437.3837 833426.9713 925511.763 1832872.81 848378.6115 669465.1285 1358442.189 831267.8759 453675.2104 1261682.529 1131128.215 900441.0284 994799.0958 827136.1797 1121133.632 567178.5977 2454928.789 1487843.282 1245263.944 1262075.092 860771.5252 532650.4709 611267.4227 1862861.997 1898342.17 1333906.471 84283.95359 630304.5433 1235164.967 435683.6552 427321.8503 439184.0974 386700.8445 590835.1275 1016118.191 220298.2616 810443.5616 939139.4552 118644.6159 0 0 0 0 0 0 175002.1162 229989.6348 391429.5666 371496.6849 555048.5197 677484.5153 693353.8757 540064.0266 556100.3185 510075.6955 4300323.218 3392438.651 2431250.552 1808496.072 1126910.845 1013237.449 848359.7719 1295144.324 849282.025 2105077.921 2106493.579 735637.3203 945829.5098 756317.9161 538659.2372 974084.1877 595668.3006 464154.1006 774267.1822 752430.0206 494958.6136 634319.4636 949043.3759 671968.3856 723504.5737 798551.3683 985607.6778 715391.2246 954854.0266 1102414.735 1142718.693 360255.7611 430225.4906 0 0 0 0 0 0 0 246113.5213 518770.9492 768165.7298 660225.6475 672239.7653 899363.3529 466411.2359 1076319.897 1029871.986 1151708.928 1140804.108 791035.9592 733562.2423 858415.9712 982703.6599 1196225.781 963202.1757 5193818.304 2951610.753 820617.7536 720940.839 722627.5685 908520.5579 958884.0068 829073.3986 594048.0293 714999.1831 838818.6413 972051.4171 850459.5888 837383.7035 710080.4065 849880.9785 873226.509 843139.5599 765669.8101 673182.904 2113541.091 2560328.396 378885.9228 460456.6172 0 0 0 0 0 0 451084.4824 1027209.729 624315.2737 2020003.674 921774.1563 1085186.145 892970.989 785948.85 1310734.13 1092390.229 1195546.484 1187736.132 1709218.333 759603.6759 827705.321 1396104.505 1521535.911 3235962.242 4442073.911 477700.962 560205.9468 541853.3114 874937.9498 529980.8399 470355.9568 666492.3122 664710.3878 468448.4768 231463.2949 724554.7738 557615.8129 579639.4144 619624.0582 412214.0352 532735.601 2008873.561 867128.0375 388157.837 493107.8689 0 0 235.9524_268.7 - - - - - 235.9524 268.7 4 236.0661_19.8 0 0 0 0 537043.1023 487232.5769 27102.45106 46187.85327 192367.5253 238348.573 222417.3681 292093.8998 253847.1888 48272.7911 142068.203 121960.8188 106803.9144 0 6672.660548 10031.72706 88999.20716 305941.2175 62256.1629 106287.539 417903.7975 402174.31 22697.7638 133825.8959 69170.49756 191726.3898 51817.02783 65980.84209 173546.3518 28857.23434 55621.29082 375529.2352 195123.2783 134628.0375 33039.97999 69163.93124 67910.55213 159379.6483 88551.64681 46880.46867 468073.6319 356242.1156 0 0 0 0 0 0 0 0 0 0 105620.646 0 90911.77764 510978.8212 0 0 199967.9035 0 0 0 0 89631.90724 0 70547.33629 0 145959.4615 0 0 131363.4756 181947.6818 0 0 0 0 0 81916.12859 127017.701 140080.3331 0 174705.9292 122383.8952 102397.6705 72790.12237 171096.9036 0 113875.9306 190393.3803 191909.862 0 0 0 0 0 0 0 0 0 0 147310.8 0 89847.45488 56258.28054 0 284790.095 287900.5502 0 175112.2568 92572.30285 60055.60872 0 155192.9388 101489.5098 63835.21538 86232.59274 0 0 69569.76836 0 290496.0967 327592.8195 85446.93863 103394.9015 284074.0143 223151.6908 119136.5349 90253.73717 97104.74598 0 187060.172 0 74733.29455 76723.19166 0 261351.4142 166646.6205 237471.0081 0 0 0 0 0 0 0 0 27940.49006 0 0 0 138588.9179 17452.95431 44429.14519 41395.65717 78308.85485 171612.4911 146664.2497 145488.6268 375369.1622 109947.8055 159749.5854 154594.8056 296869.1217 0 0 140558.0862 225870.2082 133822.2025 0 155880.371 181466.4967 553550.5931 137702.3023 18944.2537 229445.5169 177914.5917 245395.3448 92237.26459 74345.4818 183665.8912 360414.8038 141444.1575 153241.2065 0 0 0 0 236.0661_19.8 - - - - - 236.0661 19.8 4 236.0763_20.1 103535.0471 0 0 0 165417.7872 796347.5372 0 0 548926.6438 59088.8218 1343558.745 289042.5073 228281.4453 84781.62668 0 222545.3772 2636364.961 0 266837.886 0 59425.06106 0 90438.9496 107480.1034 806694.7247 118110.3206 121843.4191 90737.57736 677651.0555 93657.43727 81143.75194 111601.5186 134662.5249 137962.7767 82766.32961 186420.7275 118934.1256 73974.29581 88671.83811 126523.3462 87995.08271 125549.4726 517926.3407 61370.79573 104644.9008 107406.5157 0 0 0 258424.0991 0 82745.87103 0 0 47377.60168 0 0 0 0 133735.4931 0 76494.17611 0 145523.2849 75220.12886 1523362.969 0 42083.20944 170736.1524 126797.0198 973985.1499 104442.738 0 0 74895.22778 83384.25407 0 21395.03122 0 206498.1095 0 958805.8802 0 117723.7153 921736.978 884687.1077 0 0 0 71328.92865 0 50897.95246 67556.26975 0 137198.7483 108349.9793 150955.5222 0 534422.6331 307017.5447 0 0 105361.1198 779770.0144 0 0 0 0 0 981415.0907 43405.98387 0 56351.39894 0 1041192.127 0 0 0 0 84611.81015 0 0 0 27131.31152 63963.81225 20205.79611 0 20475.6857 43542.16669 38905.14167 236258.6021 0 73132.21744 0 160479.8782 0 0 0 0 0 0 1199970.772 28275.45355 48034.96173 370435.4079 1089504.741 731131.6925 436475.9214 0 0 267065.5526 0 87176.99744 0 48803.7657 363155.0478 56410.76011 859879.8054 0 130916.2116 1111734.69 89841.92137 317573.9747 406918.3517 56139.08174 87289.75065 0 0 0 206347.7785 326005.0379 33469.32832 251190.4352 65283.13335 295628.92 141110.5076 95506.34851 101192.356 40673.48929 51354.5981 79257.50597 120821.6203 85281.27126 252347.4103 92281.00429 466654.1356 445693.0786 0 722961.7685 225193.96 265249.7909 236.0763_20.1 C01133;C03146;C03521 N-Acetyl-D-glucosaminate;N-Glycolyl-D-glucosamine;Glycolyl-D-mannosamine;N-Glycolyl-D-mannosamine M-H;M-H;M-H Multiple NA;NA;NA 236.0763 20.1 3;3;3 236.0917_39.3 0 1562039.495 841641.2249 467143.4534 0 0 0 2346906.925 898361.3143 0 641822.1204 1320324.259 1775200.564 0 1504268.188 1394666.191 1866944.784 1034456.423 0 1120147.373 2773119.573 0 1211934.699 422136.4865 0 0 1022949.349 0 0 0 792725.0943 1158132.616 2081617.159 1023991.514 0 2005690.641 407172.2893 978386.3763 0 586957.7559 0 648391.0846 0 0 0 0 1497907.139 0 1029906.413 944051.0186 3681335.948 1325558.391 0 0 0 0 2210487.59 1725120.543 0 886085.0633 0 0 0 0 0 1074131.157 94018.9348 1433394.251 402297.2614 507246.789 0 685566.3441 0 0 0 0 888458.4663 0 0 0 388968.4458 0 0 2712124.461 0 3075795.023 794423.8955 1122147.699 0 503156.5918 1348460.259 1354002.939 0 0 2055304.791 963885.6065 1875388.093 856854.5161 350774.8283 2651093.934 0 0 0 1426057.502 2429021.417 0 0 0 0 638567.8223 1393875.851 1220962.449 0 565949.52 1068312.581 813987.0643 871521.429 1901567.359 1325232.971 536103.7933 0 0 1726906.819 1742126.69 4586047.267 1968933.485 0 1091376.579 841233.3052 4976920.755 0 1753474.933 2002365.595 874381.8629 1173436.374 1009043.227 1463060.772 0 0 0 0 0 1576535.672 186433.5018 645578.515 872686.4476 892255.5128 3606321.442 0 0 0 0 0 0 1827476.526 0 0 1143051.029 1163018.913 1951720.814 0 0 0 1248311.004 0 1037355.901 0 0 0 1169322.396 1014623.238 1629364.816 2167318.624 1293009.567 0 956278.016 740362.2436 851795.7199 553473.0651 3604707.744 702581.5977 1276747.387 622639.4417 0 372482.752 0 0 2807144.154 2515117.136 884552.7521 655340.6938 236.0917_39.3 C03142;C12027;C19556 N-D-Glucosylarylamine;2-Amino-910-epoxy-8-oxodecanoic acid;Tris(2-methyl-1-aziridinyl)phosphine oxide;Metepa M-H2O-H;M+Na-2H;M+Na-2H Multiple NA;NA;NA 236.0917 39.3 4;4;4 236.0949_260.4 1612432.91 467828.8365 1161529.205 844933.0899 897949.8043 851280.1666 615299.3656 1823201.246 316951.4408 920569.9852 1376096.418 774286.1356 1098322.951 1312252.426 949763.4321 1338759.656 1069189.371 1221582.335 1096688.026 1726588.363 1203390.755 1072619.282 721468.3075 866473.4236 2257013.257 1102259.847 2060513.132 1152857.864 1502216.858 1077342.455 613743.8446 1903576.844 840474.1802 791048.0642 1577204.993 1139825.804 906922.7307 479639.6494 210009.2471 171405.7749 256004.0742 135353.7579 189859.8648 140971.9189 73506.1429 171331.6309 636010.5891 0 1592280.772 1960955.068 1389930.985 603819.6576 1131467.599 651446.5905 847637.1049 935439.4001 697730.5098 664437.3971 648122.4233 905373.4823 832366.9289 874961.0365 1041204.155 931710.3129 884099.3682 1110659.925 1092152.474 878627.2134 963220.3873 1020141.364 625732.6068 1175432.526 773802.6378 641677.0702 916650.0697 761937.2655 776978.7398 518470.8647 748504.3488 1173814.931 1219731.121 770431.2009 761469.0876 512962.5625 742654.7321 814145.8768 755005.3132 925234.3735 1049167.697 962188.7972 827491.9007 913291.8405 1031844.073 957096.1897 366228.5938 1018211.998 3067252.796 534530.3683 522584.6983 379988.1876 1223433.453 822347.3397 779040.3461 1474029.209 1525325.592 1026901.179 892226.0946 702085.594 1461487.963 565078.1098 501873.4858 1645777.764 642916.7049 635708.0656 983418.8613 792569.1851 1287237.593 480026.9357 1396031.706 503384.424 1103476.391 951718.0527 401467.3454 967178.7387 1170635.326 548920.0677 1072639.069 763723.4651 1628211.22 1064356.817 652375.0069 1695547.449 381703.0137 634451.2488 537757.7742 754652.5831 1079161.515 1165607.401 1420423.409 890875.3776 1363654.554 777065.8172 2162445.721 273210.3008 0 844801.186 685512.6213 594022.0099 786601.07 575018.564 644664.7756 794219.5838 1225461.109 820781.3508 839373.3983 786723.1545 744038.4579 821439.3453 948578.4076 755116.1155 691234.0915 907032.7625 758766.5168 542776.8308 955672.419 939954.3344 678442.8812 1188467.543 990290.5538 1225702.123 0 523098.2792 502086.0203 484092.9881 0 696946.0959 1875309.978 464579.9666 544940.6159 436214.9645 973392.642 891021.238 757360.4812 0 1464830.839 656777.118 910992.8655 3225510.436 0 0 1589562.432 236.0949_260.4 C07259;C19556 Sildenafil;Tris(2-methyl-1-aziridinyl)phosphine oxide;Metepa M-2H;M+Na-2H Multiple InChIKey=BNRNXUUZRGQAQC-UHFFFAOYSA-N;NA 236.0949 260.4 4;4 236.104_73 171834.8697 198865.0807 598875.9222 187671.1497 130916.6562 117012.2023 95794.57908 88590.64663 81459.53877 112613.1138 82008.57485 95483.97777 117673.3269 84712.07852 90571.16871 87218.82416 92981.61916 1121906.161 80647.06189 98660.18329 94406.74397 88916.82188 115728.559 145955.1558 117633.8436 107693.2855 90724.4952 91210.57748 79543.50595 128460.3613 78288.37833 121221.7714 81894.51223 85142.22625 76723.96549 83379.30057 89568.73367 96796.13671 90472.68001 98339.71118 74427.57767 94506.11007 86657.28506 83043.69322 77211.36388 96402.62064 355921.0957 844712.4752 247450.277 126459.9697 843695.4606 107806.4912 156469.6343 141771.0599 106886.816 138460.0787 172641.7929 143357.65 125677.6447 57757.22324 147625.424 0 0 53443.766 139210.9966 115576.5449 102500.6262 80054.83979 105526.8387 159069.971 208591.7782 67315.53432 162010.5274 138803.4542 105928.9712 62054.45092 76306.41179 71635.60361 127947.9803 199859.3715 125120.4297 104877.3556 80803.20299 98496.43235 75354.87851 80145.30458 95579.31864 96039.15626 77107.67134 76405.59245 61263.71054 123052.6631 134061.7168 181819.9115 184497.4888 333563.0214 187236.3779 363994.5041 0 0 153765.2434 147203.568 429833.489 386358.0037 0 122367.1172 170799.3659 136218.5682 0 291017.3789 170488.5761 200228.3211 228507.6882 192316.5481 185393.1201 64845.93723 192616.477 0 0 38838.59414 312670.7404 335870.9497 0 255905.2309 0 322456.4424 165242.7448 0 189835.2423 0 306444.9186 0 91827.00488 258555.7166 0 258054.4427 356921.9471 0 0 0 278595.3939 246101.5666 0 0 383810.6968 744075.2372 0 88286.18709 352167.7989 494759.2602 111298.6621 215564.1925 142361.0912 42009.11694 346563.8174 0 177978.7631 242192.1525 0 0 147910.5822 192051.5436 120829.2124 159365.7857 222722.7797 0 99057.0062 202166.8501 257295.7793 307741.7791 0 0 94653.03554 108080.8763 0 0 111588.1936 0 87188.65091 0 0 0 19880.68927 351461.8624 0 81454.94949 190270.0297 0 0 353511.3556 272992.2953 236.104_73 C19247 HC Blue No1;22-4-(Methylamino)-3-nitrophenyliminobisethanol M-H2O-H Unique NA 236.104 73 4 236.1046_176.3 871745.174 1854983.895 891457.5917 982548.9597 426629.3833 395443.5123 617161.1785 552494.3828 0 617216.2259 638831.7112 462473.7171 788963.5455 720779.7646 793951.6879 670886.2425 716783.6855 906942.2471 600028.1253 783498.1239 802690.3133 747921.7681 1056119.523 574995.466 288962.4607 232558.8259 976097.5241 871041.656 614373.1178 662851.1351 858282.1499 936398.0566 971200.1192 804861.359 888074.898 1005282.331 907300.3578 889037.9252 912740.3729 939635.5703 741016.0401 708040.2208 679109.4789 466211.4969 173139.0769 159107.4312 791475.7642 803240.7874 964926.529 728053.8937 2064749.038 2027935.947 841491.5888 864668.6111 505254.6178 587999.1887 532691.8665 636806.7302 616061.9243 648611.1787 612743.1581 374698.2113 0 526837.9978 522110.6513 551680.6733 604089.3239 541427.4017 612309.9534 591567.2376 606064.0154 650047.7843 706961.574 704017.682 610914.7682 683699.8107 478815.0699 607432.4103 596254.0186 464813.6275 569734.4799 633730.9767 608240.6791 638311.3565 613237.9235 687375.2107 558344.9959 674011.7952 532971.1696 742639.2125 679631.8664 686442.1106 705215.455 682437.247 1770187.88 1861806.878 678060.3593 497259.2767 1381466.537 1431149.347 917284.8174 939562.4738 230206.2472 669459.6279 707077.1279 637277.9965 491139.9608 793376.8701 608390.0354 630646.3682 446809.9124 278013.6767 444550.7082 434816.7748 523542.4825 71682.50166 586355.1396 511423.5905 557021.5708 441721.2353 774707.8169 774786.0033 686348.437 499546.3656 795090.9566 582029.19 482931.4823 550965.132 720106.9187 711159.7701 736510.2067 712006.6983 1799336.211 891661.5487 1024672.471 845746.9955 916652.7652 1121765.217 1122073.041 968590.9516 611708.8567 556325.5478 1113934.001 1234969.828 453487.4683 977492.581 1025345.227 1001329.242 891285.9658 759896.9833 872948.9899 689557.1983 0 782494.2872 799240.6019 586929.8674 928724.9527 703942.9203 555151.529 427978.8085 747489.9483 801254.7866 749255.6496 762171.28 932664.578 944286.9929 813721.8003 562545.4412 539211.2554 722839.2899 678024.1395 507281.134 896395.1769 931762.4485 797243.554 1327108.774 720081.491 696977.4278 2183388.506 682761.8496 567928.841 630722.9307 584538.0613 564073.6756 370221.7105 234693.5815 307634.4863 890038.6524 945062.4326 1071800.001 1007000.295 236.1046_176.3 C07261 Octamethyltrisiloxane M_[-0] Unique NA 236.1046 176.3 2 236.1724_185.9 0 0 543028.5707 262651.9558 0 0 34431.0226 0 0 623889.1831 203709.1448 0 250476.8631 68419.77158 19271.7417 21939.37831 118241.8629 35895.63969 95624.27259 0 0 0 0 0 0 0 561890.1467 18998.20655 0 688456.2391 0 0 78271.97663 0 56529.12251 482339.1687 125759.0369 0 0 0 0 0 47885.0825 0 0 0 564373.78 917487.0751 0 36099.36532 0 145914.4525 0 0 112364.5889 57472.22221 0 20210.6634 28951.20589 669604.697 0 116305.6432 112903.4549 0 0 0 46017.90976 0 164873.6673 0 59289.36012 202205.8244 184743.4974 0 78459.34655 1486731.508 0 0 0 0 0 0 0 0 0 0 227329.0862 0 0 70577.40855 0 0 0 1178376.198 379981.1192 115878.1315 34033.08717 0 1224615.762 0 0 0 0 424691.7034 0 0 154224.8016 46816.67079 110677.5769 0 507793.1996 0 815390.3362 107388.5735 114730.4126 43239.96608 0 347187.2086 0 0 0 0 0 54900.2523 20113.14625 59651.98128 147258.4912 66062.84986 54996.5963 0 0 893789.0738 26229.65993 64795.47373 0 0 0 0 45331.85528 768904.087 0 0 0 993330.2641 0 413433.1967 363596.8605 252524.6395 0 0 87938.29094 0 0 0 0 298722.4681 275172.2646 328567.4797 104523.5062 0 0 0 0 0 107354.0464 141154.3116 104495.1937 0 0 87352.22259 604254.3617 336954.5802 509835.8957 0 0 85161.5444 0 87720.99265 0 1272842.385 551059.2215 156098.9366 102266.4116 0 0 0 0 487928.288 189596.3762 2131423.67 555698.5753 236.1724_185.9 - - - - - 236.1724 185.9 4 236.8439_39.5 3718406.039 10193414.27 8848339.774 7873830.048 3837974.22 2845024.86 0 1052214.093 3456340.295 0 3155196.342 0 0 1162471.209 527735.9596 3347894.28 100643.543 112189.9212 108596.1637 2719687.765 2866865.498 1679005.271 3245495.739 0 1871961.405 4024781.528 2039727.503 0 69944.3441 80292.855 3648220.275 357449.1477 2371362.046 3161897.001 2399525.142 4089642.487 3765524.384 1999820.457 1945993.992 1097640.407 2449615.46 155417.6066 384783.7165 1616409.317 3143610.947 2379550.634 8987084.403 8728631.692 13512798.97 12992453.21 9600141.758 9680032.715 818716.0374 865489.4794 2028499.702 836417.9602 849552.0956 1358041.486 1236303.891 530468.7956 712070.7571 4483266.84 1898764.011 2546933.672 728209.9046 2925689.971 1601874.07 1549890.835 2814076.95 1455372.171 1362649.237 837282.1977 711348.5015 1142645.89 1504553.457 2581967.455 631782.4455 777732.3366 701326.2708 549774.4313 731603.8237 2081003.754 588832.442 1390182.998 680923.1185 787465.0802 1050376.518 1926780.576 2457752.162 1529047.766 874184.8131 1556063.635 1554871.897 667980.35 9810676.831 10030793.57 11711758.53 11084356 9717608.693 10049227.47 1432282.487 960851.0077 785490.3677 245088.4594 2338211.938 1704282.727 4631511.765 2571168.574 250121.4376 2770399.233 2160287.019 2027463.905 2029133.076 2602405.272 1627013.186 204624.054 444009.7026 1214833.27 720445.3684 558199.8435 409584.6618 983514.0608 2668672.585 776532.3083 488731.9768 781939.2367 2454419.386 1196563.433 1572784.485 261792.3797 4945232.562 152246.2669 1169386.467 3988707.517 200770.4839 2468553.097 1322571.027 154669.9662 2384051.528 1678370.633 439889.2743 395796.2968 10017449.73 9417003.011 11062267.82 11366072.56 9802709.459 9980086.458 1800910.229 1113316.653 1212971.631 1073176.927 3107042.466 2300997.24 518328.0997 2053522.75 641605.1856 4071208.573 566128.3567 299621.233 593067.8182 4137211.679 1130386.035 1722838.187 363392.6912 504331.556 440575.4246 1870515.838 947831.4407 1236259.045 642815.2871 1154447.629 2092555.028 668909.2814 739056.6736 1051942.942 749065.7635 1351302.094 393382.7134 1191719.825 288613.9429 1999395.747 1119356.111 884946.0833 2949657.984 1039924.264 1263148.962 9521239.492 8939628.353 11739869.89 2811994.769 236.8439_39.5 - - - - - 236.8439 39.5 4 236.8551_35.8 33279751.66 2875092.416 1888470.01 2005950.514 28970982.28 30183233.54 9714212.899 16905206.43 40640095.21 14425596.74 19995332.99 9492103.924 28851286.58 14407056.9 18667198.68 22604296.63 19448189.98 10620843.74 29360459.33 4813072.6 29131218.31 27122324.67 11690976.46 15280258.67 36035843.83 34867636.54 21076536.58 26997265.26 10273912.32 11105445.09 13671511.38 14720122.93 29100676.57 24993281.92 17958339.23 39803372.47 5661377.439 9234019.166 8402128.396 16359450.69 15042617.66 22507202.06 22347790.26 20519798.26 29937067.24 31012678.71 2235600.226 2431239.868 3767656.826 7619924.32 7291116.267 7195616.255 14389599.35 13727289.84 27588411.41 12085810.96 13694975.47 15920081.9 15822256.09 15597531.73 8479067.48 14554678.02 35514125.11 30374316.28 14483866.86 9632035.846 11707961.25 15286774.75 44595396.1 17719750.77 13745348.56 19706017.94 13079436.38 11945447.67 28501565.52 49228860.59 21480978.58 9884997.675 8658697.047 25821766.74 10415003.37 7444148.816 21347884.36 24358472.79 20394537.44 21991425.33 19799248.25 21622947.14 13146935.02 13243529.85 8410941.112 30494052.32 37924978.77 38034131.69 7198287.787 6800913.806 7697263.624 8127193.555 7843844.944 7991429.981 10937898.14 10509639.49 16203889.39 28003194.03 23691159.4 13216756.95 15115129.79 14425708.5 18439291.19 34904033.43 37958474.93 9103105.608 23118465.97 19058725.52 13202827.71 15596125.54 13485164.51 20055427.89 16636793.42 13697449.85 10385992.13 9897926.478 14864098.79 11754484.97 28049333.86 57320275.49 12500493.89 40185788.37 39675905.84 35509100.58 15777826.17 15041235.6 26208806.61 7408031.317 34982726.03 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222227.8719 204606.0986 0 96304.47574 161518.7693 226952.9358 241351.8946 0 163758.9044 235115.2359 172965.4068 283728.4655 232856.0209 47993.01997 90177.88334 0 0 145395.8708 187793.7281 152600.6718 79740.27362 70747.28433 62343.30559 803794.4148 1104758.821 1721269.603 1403192.204 1007040.283 1037053.797 197139.6283 199539.3224 85515.81509 146179.2118 232338.9161 166726.6368 185045.269 22006.54111 60204.56201 85946.60653 121106.2651 134132.62 47313.54819 237840.6625 199304.0236 62449.98502 104224.1941 209646.2027 113301.7748 113539.9043 168092.4315 175852.6926 154422.8086 85270.78587 120974.6393 94869.91614 104845.8784 128961.3535 80915.45782 40946.85755 2298.053647 231121.3774 161481.0654 445435.7869 183040.4523 64888.60074 65115.05373 141920.1263 151633.5445 1422178.518 179074.3404 124549.766 824114.3819 786257.4558 1339770.857 1461360.669 895951.2536 925763.1024 144352.6796 152835.0286 117679.2081 150314.568 146912.0883 164218.1284 120997.6651 93325.33061 0 0 140794.1891 84549.55871 360887.5812 188405.711 156957.1711 226559.6523 207996.5546 0 0 252249.3586 63448.7144 58563.58503 265631.4972 223532.8676 71227.37376 86757.99778 175124.0057 205686.8069 266869.2996 189987.2624 301928.1878 204069.1521 271255.9821 0 206002.7671 267850.8767 122027.3802 203271.5934 821860.7814 157884.0459 133343.0868 0 739555.3446 861893.1977 1577131.627 1500670.459 756491.3556 821941.0062 201833.584 84758.36033 213088.7399 142943.4402 163062.0575 97200.97393 0 55259.45607 132602.3856 111603.2249 164606.0672 193554.2385 0 100861.9233 157046.4672 87391.95075 0 144821.6299 194397.0294 110700.6591 4520.019408 5187.50559 95527.27723 8882.711891 85609.89023 231201.5778 20758.86235 0 79628.73165 0 176376.8251 196835.2154 0 138314.9068 268175.6631 0 59108.11953 259099.6688 0 772547.7279 745190.7569 1434140.316 910466.9073 237.1484_68.9 - - - - - 237.1484 68.9 4 237.1847_195.2 1099690.035 1050486.276 1022636.972 1098055.591 0 0 350057.1101 0 271190.2434 162954.4741 0 271187.9841 217404.4689 329946.75 386947.3154 0 294615.429 268568.8828 320677.4134 370888.9248 233115.1856 306814.2631 291484.1049 132834.1191 307184.404 0 319327.51 280886.7043 240988.3042 305922.486 306549.8051 297396.0668 138869.5868 163703.0398 277211.9045 0 254838.5265 317666.5828 197513.7584 0 376591.4038 329040.1622 283137.4219 384582.38 269226.1998 277472.9737 1172870.991 1129584.967 1057539.411 710910.9769 1408365.706 1306393.313 777775.5572 362476.6716 458998.0911 270480.5106 299802.964 299609.2682 276996.4516 360403.875 394433.9628 396517.1809 543978.619 0 372006.2174 0 72051.92208 295559.2651 334965.759 329984.6505 290319.7758 368091.3342 334043.997 298098.1535 353897.996 264842.4894 297772.572 278789.3057 288061.9081 316935.8785 244413.1528 415536.024 324412.7519 342901.537 305621.3845 343107.4511 286207.6032 328946.4554 349081.8345 246489.1836 353484.0117 307979.1547 333797.4751 304177.4704 1303563.701 1306235.553 702571.9955 926194.5459 1209923.678 1228853.938 977631.9674 511459.0443 285147.2201 252232.2058 497004.8613 425824.2844 387509.789 398066.1938 383847.5444 263006.1164 280522.7057 417376.6789 162880.1811 292762.9657 291838.1564 416648.5379 302078.4872 378771.6294 263005.414 376689.2868 232181.171 302538.3164 351819.6446 384806.5365 336526.3435 379631.3508 327300.2593 315738.5049 0 0 301288.0679 381786.2734 164497.3096 347384.7746 361467.1609 398999.8999 305203.1717 291481.344 241032.6489 403047.9889 265630.2333 340668.0841 1316152.184 1110979.86 992182.8457 829122.3338 1043989.953 1098952.336 608914.3231 349082.4064 368230.1439 431781.8443 269152.9103 281203.8112 345244.2851 308717.5763 491528.1658 296223.1337 312265.2351 308582.2184 373064.5463 259473.6414 286124.9642 263398.0069 0 341587.5974 251944.9085 336119.2745 265382.468 402239.3989 292121.554 325539.0825 315355.1751 292201.216 340119.2514 375547.9075 275438.1061 72857.67297 357849.1068 245221.5718 278675.2182 310747.2692 299613.8314 314663.8711 312305.7412 332091.956 379874.296 1105986.22 1134250.698 942932.3092 1543788.248 237.1847_195.2 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 237.1847 195.2 3;3;3;3;3;3;3;3 237.8701_106.4 3416645.419 2099853.087 2329089.22 2139465.378 1581046.939 1506242.529 1795727.729 1974725.573 899931.9535 1629472.946 1506761.991 1633051.911 1811580.999 1810107.973 0 1775664.77 1240466.92 2235238.341 2066582.322 2233587.662 2059728.993 2158516.224 2435654.89 2579758.468 2203057.208 2077510.367 2456249.167 1993287.417 2092066.258 2367250.009 2469721.629 0 2449353.523 2302592.625 2212382.36 1909317.267 2193594.164 2091605.162 2465375.509 2363405.294 2320992.684 2142039.344 2004466.802 2125314.588 1608100.57 1732330.516 2161449.874 2463232.362 2272062.17 2293560.312 2165616.938 2053835.871 1744680.265 1768674.932 1704703.471 2409451.191 1163003.557 1814825.375 2331609.367 2304314.913 2431622.34 2445686.674 1714495.445 3630790.74 3057464.102 2766550.917 2002659.562 1842276.951 1739431.036 1771437.791 2298596.353 1914585.143 2342267.434 1216772.718 2201522.804 2146238.49 1710702.138 2103212.627 2098862.497 2112119.745 1745576.199 2081279.535 1623857.792 1061235.566 537369.5568 1987413.082 2098453.527 1560425.067 1617503.51 1587035.419 1999783.665 1936997.966 1840199.55 1117241.963 1442509.915 1801766.168 1866376.29 2195976.028 2087946.234 1881125.269 2293578.329 2338606.859 2110649.457 2416353.387 2258881.994 2421092.52 1846992.772 2505315.94 2408849.021 1922909.514 1874692.755 2020014.311 1953027.879 1995199.383 2200565.208 2106396.15 2224834.517 2192806.952 2202642.111 2207900.703 2328879.142 2485407.847 2233217.339 2271903.514 2187488.099 2113039.11 2186763.332 2280980.739 2151933.863 1938265.33 2007428.633 2025044.004 1289165.602 0 2056316.672 1959288.018 1991827.101 2140871.761 1882216.04 2133369.497 1829326.95 1880310.11 2100457.17 2248338.184 1930305.269 2373377.087 2122800.857 1118264.783 2331518.855 2268868.184 1521451.413 2557845.077 2439425.561 2313007.294 2342836.048 2433735.612 2333660.608 2123463.419 1562943.215 2349063.884 2182416.235 2184659.393 2005639.841 1986004.496 1838058.481 0 2226550.936 1652916.907 2148284.871 1872437.235 1804048.117 1814679.969 2066844.387 1629634.166 1881842.429 1951835.411 1878311.868 1881244.776 2925844.408 1711123.392 1860375.425 1855178.785 1826844.163 1905752.95 1870176.931 1776096.581 1934437.101 2245280.983 2249037.868 2273719.46 2376178.217 237.8701_106.4 - - - - - 237.8701 106.4 4 238.024_25.8 3364680.147 4610854.802 4542929.698 4509494.546 2877804.631 2391287.932 0 0 0 0 3236419.191 2937916.469 8177304.55 0 4284786.226 4368556.63 2116877.372 0 0 4050449.569 3393772.937 0 2162057.35 0 3814263.403 2273550.713 3538307.049 0 2237857.382 3265537.4 0 4708976.203 4363578.632 1121911.594 0 0 1795083.101 3661396.332 2196309.841 2585159.072 3801352.097 2026677.473 0 0 2765289.759 1851649.745 4224265.391 3843383.252 5819405.606 5228585.404 4458868.499 4705247.946 2551585.731 2162556.261 0 7063519.297 0 0 1651890.709 3014312.719 4010072.023 2174311.707 0 0 2266315.268 1945140.804 2616622.543 2750670.707 3745275.593 3641544.241 5588248.125 0 1117749.476 0 0 0 0 0 6380755.456 2143445.341 0 3893205.711 1970439.275 2788652.338 0 3432732.572 1097701.676 0 3020667.805 1824224.705 0 3194169.563 2488924.32 1573243.987 3885820.01 4168950.781 4592339.133 4423224.449 3478396.637 3621108.364 1789163.088 1741191.535 3412958.592 0 4927513.774 2448996.954 1350702.042 0 4056440.027 0 5328963.145 0 6597424.169 1580507.765 851667.8889 3541069.247 0 3701960.963 4685971.146 1788334.584 0 2869420.084 0 3441823.545 6451680.383 2158668.507 1342042.728 0 3881373.46 8042350.436 0 2429692.108 2167419.825 2360540.268 3285727.138 1476023.322 1998839.059 3029273.472 4064216.23 0 0 2246812.725 3479045.671 3168911.05 4380229.552 4900910.127 4475552.986 4550546.079 0 0 0 0 0 0 2710679.472 0 3213508.101 0 2258647.717 2888473.252 2412253.54 2598841.296 0 0 2607744.046 6240398.175 2463723.908 1170208.124 0 0 1979227.143 2562680.329 0 0 2485287.521 4343069.385 0 3329065.836 0 0 4842409.18 1815405.217 2615645.603 0 1016529.916 0 2367353.673 4519849.777 4343548.541 5088074.601 5407614.1 238.024_25.8 C13671 (S)-F-Willardiine;5-Fluorowillardiine M+Na-2H Unique NA 238.024 25.8 4 238.0379_27.5 10352622.39 2678698.441 4191618.974 4356200.226 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 4137383.683 4341011.068 2524465.41 0 5952506.748 4174078.389 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 4761499.079 5947429.967 3024283.529 2138966.542 7029475.912 4662247.122 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 0 0 0 0 0 5751729.607 6328350.021 637875.3079 2362204.293 6258875.606 6551419.48 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 5497521.745 5897256.051 2305844.242 7500140.646 238.0379_27.5 - - - - - 238.0379 27.5 4 238.0762_35.5 56405946.11 45657006.4 54204227.55 51796487.38 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 415749.3554 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 52670263.43 62774444.2 45761217.65 46873543.23 80639609.03 73507859.98 3118994.787 2577791.338 0 0 2882735.148 2976018.813 0 3082237.214 0 2641564.498 0 0 0 0 3482887.48 2988481.53 0 3710953.881 2444464.071 0 2305977.001 2202636.215 0 0 2801466.983 2632686.817 0 0 3899074.828 0 0 0 0 0 0 3481970.526 0 0 0 0 0 0 56904360.35 66211573.01 42537936.73 63496299.19 67875468.88 71908875.82 2857104.87 4716142.099 0 7915467.978 3151476.49 0 3140857.184 0 0 0 0 0 0 0 2496627.59 0 0 0 0 3745271.983 0 2414394.368 3006448.896 3201075.06 3704895.097 0 0 3199898.244 4342125.059 2623969.429 0 2597612.158 0 3906593.671 3854210.546 2623303.923 0 2350433.87 0 0 0 0 62957308.3 66034152.36 52971250.63 48227443.69 63759820.46 58886354.85 0 0 0 0 7728883.297 0 386921.9922 0 0 289512.3968 5695167.06 0 0 0 0 501586.5427 0 0 0 0 0 0 186596.9954 985389.9251 0 0 2250237.692 0 0 567249.3822 82378.3268 0 4260213.202 0 0 0 0 0 0 55377332.83 54776148.63 50735220.8 67303986.46 238.0762_35.5 C00977 L-Tryptophanamide M+Cl Unique InChIKey=JLSKPBDKNIXMBS-UHFFFAOYSA-N 238.0762 35.5 4 238.578_35.2 14997154.15 12501507.49 12689406.32 12662994.76 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13486.96872 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12405822.81 13146481.97 12571815.75 10728555.51 16117346.72 16167206.04 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 14054819.18 14632966.6 10071742.24 13968344.89 17094103.22 16435081.34 0 0 0 2837805.581 3073044.271 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2634917.057 0 0 0 3702619.08 0 0 3690049.209 0 0 4323003.727 0 0 0 0 0 0 0 16157253.76 15119766.38 13452320.4 13042637.6 14006639.57 14791686.57 0 0 0 0 2358962.371 0 0 0 0 0 1749351.316 0 0 0 0 0 0 0 0 0 0 0 2394108.176 2256043.131 0 0 3775800.131 0 0 0 0 0 0 0 0 0 0 0 0 14633233.41 15011999.9 13339893.97 16305656.11 238.578_35.2 - - - - - 238.578 35.2 4 238.8409_25.9 0 2704406.937 2098622.278 1848870.433 0 286840.7269 0 0 0 3809408.768 0 2001877.753 0 0 2413514.067 0 0 0 0 0 0 0 0 0 0 0 0 2605550.57 0 3229973.536 0 0 0 0 0 0 0 0 3761668.648 1231997.176 0 0 0 0 0 2838401.975 2052702.381 1975317.262 3418809.122 3634283.331 2602438.919 3143114.126 2184195.69 1098685.411 0 0 1253481.363 1521969.16 0 1390945.01 0 919928.1513 0 0 0 0 2599374.545 0 0 0 0 0 0 0 0 0 0 2246954.137 0 0 601439.9689 1753776.663 0 1170557.443 2288614.406 2345458.321 0 0 0 0 1621911.088 0 0 0 3403682.828 2646715.051 3291991.994 2961125.58 2586444.643 2564000.401 2546592.411 0 0 0 0 0 0 1409425.53 0 0 2894699.841 0 41623.90477 0 2073566.665 0 0 1661538.356 3281057.964 0 0 0 0 0 3828882.313 0 0 0 0 0 4199575.2 0 0 0 0 0 967576.1235 4661052.583 0 0 1601326.414 3500185.714 2574129.46 2288248.332 3125249.228 3372045.007 2539408.547 2565205.672 0 0 0 0 0 2771189.203 4100651.569 0 0 0 0 0 0 0 0 0 0 1117454.379 0 0 0 0 0 3602011.358 0 0 3409586.041 0 0 0 0 0 0 0 0 0 0 0 2603951.387 3717552.124 2780015.658 3084309.012 3064984.494 238.8409_25.9 - - - - - 238.8409 25.9 4 238.852_35.6 5265534.703 1031209.083 0 430089.7566 4285644.675 4317073.497 1082848.934 2249287.013 6112259.544 1631957.365 2752212.174 975912.8316 4503906.835 1709737.273 2697362.484 3101784.443 2898640.52 1348118.369 4431093.714 423170.4721 4184243.942 3572588.753 1505729.808 2016904.694 5806178.945 5133506.967 2900048.184 3873513.132 1046492.577 1146969.183 1695499.643 1729764.273 4045153.71 3481908.055 2326816.335 6095592.847 408246.7874 796378.3555 928387.3182 2081422.296 1936049.201 2720946.616 3094646.286 2829592.168 4576900.572 4321226.803 0 761918.4616 1307988.425 1185951.408 2890976.605 2366244.601 2101714.843 2069846.12 4195934.846 1552913.646 1656676.353 1987800.643 2003953.857 2040724.675 954156.8457 1847995.946 5040937.378 4633694.763 1600269.066 1116468.378 1320295.514 1932226.375 6750156.016 2242466.454 1830730.338 2695748.309 1741785.257 1614478.399 3998723.853 7309896.78 2807202.268 1236057.935 998519.8323 3407592.93 1118432.178 846357.2399 2706794.621 3338912.53 2938637.448 2757569.453 2559944.248 2906520.504 1592761.68 1682671.551 943704.5257 4519690.672 5909753.22 5870164.132 0 2192976.647 2042114.912 1193079.864 2547626.89 0 1524496.568 1447334.454 2199740.868 4266510.87 3424893.505 1790495.075 2063252.439 1840862.196 2620140.541 5044730.201 5722780.721 1198533.902 3127526.498 2441806.89 1764887.796 2122380.472 1875361.917 2837141.519 2106785.181 1677678.055 1504312.778 1341040.387 1924188.601 1502052.472 4144893.054 8875776.141 1719608.132 6212356.62 5675131.285 5301698.516 2163671.86 2071410.302 3743909.215 927583.9921 4953637.123 1159709.306 1789456.992 1572835.324 1665789.032 1710077.849 3548551.283 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2359935.702 0 0 3209363.072 3096826.98 1825315.975 3206423.06 1892249.124 3272113.844 2551139.369 2349484.38 2098140.251 2623706.421 2444365.701 11637825.87 2428904.179 2412626.173 2193911.555 1309632.025 1320004.386 2976619.138 2191606.166 1915369.797 0 0 0 0 0 0 0 0 2987112.318 1097312.365 6896874.018 1773003.808 702895.368 2035495.994 2702287.442 2081406.952 3251674.558 1901163.674 3852228.724 2996977.155 1021227.039 2426691.147 2545729.215 2921832.59 1516670.45 2131939.964 0 0 873015.2508 673631.0256 3767749.114 2185858.953 713662.9425 2993225.202 6890260.493 5165672.561 3429838.911 1524733.298 3127249.851 2243796.375 1621957.38 1741289.178 1821608.085 2232644.131 2358651.559 1707024.134 1296175.036 1202751.863 0 0 0 0 0 0 0 0 3622191.566 0 796755.4758 0 1237481.075 568129.7712 2581210.126 2754446.114 1629287 2202151.118 2497983.045 3112962.771 4750302.542 4278733.762 3660181.9 814559.725 1954552.487 0 0 3376621.594 3505572.251 1281896.557 1849101.602 2419518.81 3035630.351 3728471.336 4816572.175 1279848.747 1278452.101 3488759.781 1151744.891 2906682.165 3133136.088 2167301.693 3132506.341 1657619.842 1512598.49 0 0 0 0 238.9833_30.1 C11160 Thiram;Tetramethylthioperoxydicarbonic diamide M-H Unique NA 238.9833 30.1 3 238.9908_145.7 0 0 0 0 0 0 0 0 0 38937.86998 0 219598.4258 0 0 0 0 0 0 74359.91162 0 63679.66642 119027.482 149590.291 69830.68993 129859.912 129391.7239 0 83508.81122 66450.33356 296365.8488 169717.1579 202298.9689 102784.7723 376725.6424 269351.9628 155423.1745 190106.609 163818.2722 74860.62601 263840.0684 201212.5445 511865.8226 224612.9297 377736.5679 61872.67861 0 0 0 326052.5857 0 0 0 0 0 0 0 0 0 314739.261 114854.5685 0 103028.1929 106544.0974 52696.9899 0 0 123751.2181 124350.0599 45923.27944 187365.0786 98354.92754 127829.1408 0 0 78936.7243 194390.2227 102523.8262 56927.5389 143523.6611 130165.5235 226355.7777 164219.5268 96777.84419 184900.7297 60275.98761 133293.0306 54153.10521 134399.0717 140016.9209 185819.1537 113542.5818 79122.50855 99983.16405 113273.9861 0 0 0 0 0 0 0 0 111983.1508 115375.3344 101884.2258 197635.4854 139466.9866 197336.5361 117970.5606 163277.2606 100545.5733 0 109676.0423 0 228849.5677 161983.0173 68499.75245 72266.58542 54618.34897 0 0 31361.80503 169144.0798 159051.0519 0 97731.31017 130332.4257 100204.7423 194844.3294 0 158734.7723 136896.071 120899.1562 202379.6802 158966.0849 69921.56672 126120.1776 97481.94508 155361.8447 117324.7628 67861.41634 0 0 0 75826.53682 0 0 0 0 0 0 0 0 0 0 0 0 0 26061.77709 0 0 0 58102.88327 89443.56259 61311.84211 109523.5114 0 0 0 112719.6367 0 201225.2428 0 191040.2492 185262.2981 383390.6955 100562.2685 0 489674.7664 152965.0912 0 155458.223 153703.7335 336904.7114 0 0 0 0 0 0 107107.6661 238.9908_145.7 C11164 CCCP;Carbonyl cyanide m-chlorophenyl hydrazone M+Cl Unique NA 238.9908 145.7 4 238.9915_60 0 791429.5775 0 0 425733.3581 217557.1628 101664.8041 101925.4684 169607.8554 347249.3703 518525.7485 446849.753 245765.9388 601177.6279 248437.0637 726721.2578 312536.4569 190784.6259 315259.7451 1043068.43 605435.2464 620657.7992 249307.719 0 314304.2294 1358274.093 0 973438.5124 449565.4372 970933.0021 0 374716.3023 405133.121 536090.9343 221030.8114 206343.2744 3893733.542 348301.6086 100967.6715 313801.1503 1235514.431 394141.1167 807795.0079 47731.47126 386053.5272 214278.6323 0 0 0 0 0 0 0 0 0 0 0 0 0 649441.5078 0 0 268219.178 229050.1885 171538.217 0 0 277427.7815 0 0 0 0 0 0 893116.6058 3514067.523 0 0 0 0 0 0 2819954.775 355231.3397 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 317770.9368 329370.9834 2288299.201 157931.3771 105431.366 160677.0089 259178.2675 315516.5732 2083981.051 193978.2609 610310.978 310018.6208 0 86799.36295 183372.0979 376715.2457 548746.3328 309340.4245 0 0 832644.5674 130851.901 0 740752.0794 100238.351 136240.8021 118854.2292 140633.1919 899059.4268 185861.0471 280945.7636 102344.0083 2251194.054 105667.5044 274847.6111 1130219.242 166709.4679 168167.6257 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324929.6855 0 0 781704.9995 0 227136.7754 618574.3374 401741.3027 804608.8901 1012236.76 623636.659 429372.9494 1302581.904 0 0 688387.191 469644.249 0 0 1324661.494 0 367867.1257 2247254.043 0 0 725065.3728 1360623.245 1099393.949 548848.5861 1121174.738 506112.462 0 0 0 0 0 0 238.9915_60 C11164 CCCP;Carbonyl cyanide m-chlorophenyl hydrazone M+Cl Unique NA 238.9915 60 4 238.9986_27.8 1213675.378 3552118.402 697787.4497 1542370.714 1358904.063 1119464.533 885708.3566 1272013.363 1182659.356 1746274.699 1845320.123 1403585.278 2202620.959 1376032.624 1558579.069 2274961 2951428.623 1915534.621 1655171.713 1442675.175 1775177.51 1412266.408 1439203.084 1326892.492 1503925.217 682158.8297 1494118.606 1766499.388 1997307.716 1398823.936 1252224.189 1153669.923 1349505.898 1592083.062 1235060.739 1085526.829 1524275.628 1449643.719 977599.3608 1168469.62 948685.5716 539676.176 2324434.987 1396849.53 887168.295 1118114.677 729713.9034 1196492.678 5367671.267 3641960.759 2377402.726 1030507.262 1066226.593 1230309.642 1594886.49 1831209.302 1072848.949 1151087.086 3495191.488 1102385.038 1088983.361 1213209.414 1946605.03 1354335.323 1333661.34 1278254.772 995227.4322 1547559.529 900226.251 1433954.36 1169613.173 1780033.026 1511816.557 1144661.226 957097.4348 1170404.197 1649384.602 929229.4347 1195096.473 1209376.377 1529924.459 1239490.715 1171981.207 948079.5275 1121026.232 1979625.345 1130236.76 1303661.335 2240519.125 974663.1308 1359768.236 1368749.325 1839378.05 1803433.93 2618697.634 3001601.36 2918949.224 3268489.504 946638.2769 798093.4996 1214817.748 942045.6488 1503967.527 1042212.79 1490770.523 1134725.444 1267213.893 3569012.501 1971868.2 1843213.756 1603176.408 1518171.734 1197148.221 1660352.261 1121304.975 1161210.254 2154472.742 1858344.023 1162054.205 1227892.393 1148809.868 1107167.743 1365344.732 1137768.949 2081672.68 1785912.646 869853.837 1662765.943 1032274.385 3684797.733 1282797.209 1434331.075 1927160.352 940668.1502 1885764.875 1180920.913 1681892.824 1337174.273 1200276.733 1757175.153 1605090.996 1150561.848 1683084.531 1435597.485 3025978.905 3987709.091 1796692.706 1912530.621 1217806.796 1166611.719 1950429.599 1182210.685 914011.0536 1128304.107 2316278.348 968683.095 958357.1725 977973.6305 1659555.745 1266752.173 1742364.885 2001384.063 765241.1552 1043294.343 1002031.892 1564007.051 1393315.101 1161074.887 1110314.686 1365011.685 2058664.339 759837.9215 1136076.325 1444985.952 1324722.593 1356420.496 2029558.992 1398487.946 1264673.56 1634823.698 2331512.305 1307081.481 1176064.481 1924061.314 2350043.958 1159709.935 1085491.642 1240324.246 2247658.235 3916643.31 1559233.978 238.9986_27.8 - - - - - 238.9986 27.8 4 239.0138_26.5 2621137.943 1177108.5 1041128.054 1046878.216 1370442.309 1346810.289 3277010.695 6068077.892 1853915.263 3077940.676 3262568.986 4442871.085 16806009.68 2676663.435 5313220.093 4159374.199 6036633.804 4688691.7 4300104.974 1670099.826 2429678.593 2960907.193 1112618.36 3049519.382 2853838.07 2269516.286 4442507.84 5165489.88 2704208.162 1795258.878 2655066.508 2494928.951 6416227.977 3028189.004 2994021.673 1870044.593 3868891.464 2653054.467 1943995.111 2987876.6 2877078.698 3997176.557 1864589.37 2025938.713 3097070.353 1385057.026 1272810.755 1395595.492 1863382.193 2388877.193 2111747.732 0 4562806.463 6427400.332 6048724.217 1682333.549 2186004.803 1167861.456 5665190.616 2805117.855 2661640.096 3133129.126 3563321.305 3709852.596 7773898.808 3664315.248 1963499.44 3538150.827 2537891 4947223.319 1395580.228 1237434.738 3288721.997 3253337.713 1703230.039 2195293.749 2082814.995 2367710.277 7187251.513 747668.4052 3615468.295 2714816.996 6674126.144 1445751.856 1053897.019 11159161.29 2444158.636 1243559.693 3290384.496 3994529.04 3989145.47 1340526.776 2898978.776 3682020.288 1356308.874 1288532.057 4487745.601 1022229.518 4012610.224 1927880.354 1861158.192 0 1561626.41 2096646.633 3950569.634 1804617.297 939252.3465 4014117.048 5057392.996 2550895.314 4523931.289 1361103.72 3039640.442 3721109.851 6037128.136 1560539.336 3390677.286 1300731.635 1916238.902 1964344.573 3187332.943 2619851.673 1867981.266 3951873.579 9945502.657 4831959.314 3215636.135 1193277.992 2251839.832 12406132.95 2593681.044 5398039.475 4234243.225 6839740.476 1402804.318 2969052.889 3860244.118 1341331.167 2037133.092 4154233.841 2870314.108 3507620.775 3409178.346 2533717.633 650036.8901 2659570.265 2078415.543 873820.4661 2897208.064 2991437.14 7094821.149 2045108.034 1208007.661 2100465.619 3111835.655 1527429.001 8859285.199 2335990.363 3095622.363 2305518.622 4639444.526 2126130.264 11245031.31 2327473.007 2847351.339 1534753.428 2977670.82 2443731.855 3133155.982 6742564.729 8323957.5 2790641.609 1422663.597 1965674.366 7879055.538 3603956.189 1914346.684 1553971.757 3876614.295 1141509.244 1857068.433 1893517.279 1682128.929 4969320.373 4045913.825 2438376.342 5374200.332 950584.0178 1082946.795 1401252.403 4404741.604 239.0138_26.5 C18745 Methacrifos M-H Unique NA 239.0138 26.5 3 239.0211_24.3 3703358.77 1968327.691 3280469.845 3343910.701 11038476.57 10413928.39 3475849.947 2697324.704 3558486.876 4014962.025 4876362.384 2082590.502 3252394.515 5409475.305 3453798.704 3292932.64 4057539.12 3689580.387 3184453.811 3975077.474 4841907.413 4811384.246 7979298.121 4503500.691 10287198.57 9872891.644 3392202.355 3626673.821 5387062.755 3980352.866 4831074.718 4819655.955 4003661.012 4712432.88 4442379.564 4141106.932 5439847.352 5939558.54 4751908.946 4788466.94 4847261.432 7221399.604 5110568.814 4579241.716 9922182.838 10278074.6 3919310.367 3622585.527 2473411.309 5169556.698 12731739.62 12533994.09 6439629.072 6439170.445 3490478.581 3667115.578 3863121.515 3662425.244 3692628.624 3862836.124 3755992.729 3842139.402 4189527.866 3612515.179 3816324.365 3998555.542 3352530.088 4175940.814 3213942.923 4091479.886 3857302.171 4598085.412 6197403.152 5922617.298 3685095.656 4143468.349 3638453.864 4100888.435 3951326.155 3381418.881 3842239.001 4290832.627 4515086.13 4181333.667 4132944.837 3921845.085 3456009.228 3549088.718 4755221.096 5194071.407 5180939.151 4781203.41 7368959.555 7345982.256 12000968.48 11502118.96 4847506.342 3667507.69 8555283.817 9422376.781 7510336.445 7007513.448 2155429.637 2212644.006 3050613.462 3668337.796 2948577.87 4511540.729 4011928.504 2949220.387 2182870.277 2448425.985 4217176.881 3157207.39 3092864.617 3998744.219 3417993.157 3805509.732 3695144.076 3031554.542 7562426.991 7175218.533 4929628.516 4056748.368 3438715.462 3430064.592 3195762.486 5241241.544 4067353.523 3136477.382 4970637.23 3985824.553 4762636.18 5046154.723 6266438.995 4559263.247 4964878.592 6330152.392 5368013.586 10703974.75 9910996.891 8512971.038 9586548.023 9285039.005 3675519.215 2579236.194 2126303.297 2487052.824 7075481.338 6471474.128 3898883.796 3345539.256 3114360.375 3257476.452 5627626.134 4886864.435 5507916.842 4425249.632 2387974.222 2625741.15 6665620.782 6700510.572 6318580.28 5582042.019 3613361.026 4962633.409 3562291.157 6156332.291 6516680.334 6984100.22 5458417.189 5460487.473 5276546.506 3786926.283 6777742.604 8138454.415 6474651.707 4260490.584 10276949.44 6000628.772 5238449.847 6927503.879 4499791.294 4525774.147 6040537.822 8135891.921 8736427.225 2275601.651 2045868.683 2485584.051 3760639.817 239.0211_24.3 C19093 Thiazafluron M-H Unique NA 239.0211 24.3 3 239.0371_39.2 1004660.552 790373.453 1656536.802 1283927.078 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 1329821.03 1219845.92 702553.3127 420800.3009 1630680.475 1585307.08 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 1307959.507 1648655.092 911932.0588 793125.3543 1124401.325 1111721.889 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 1180176.787 1069180.672 852114.0164 763682.6481 1525476.588 1398095.667 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 1534709.986 1338806.535 822793.9221 1362965.311 239.0371_39.2 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 239.0371 39.2 3;3;3 239.0584_148.3 5409618.493 3327862.79 4259228.557 5148989.864 6865253.996 7145070.677 7214347.845 4593371.229 7131033.983 13763172.48 9082048.386 18840897.72 5064601.792 6246662.808 11999590.21 8538486.202 12509791.63 8314577.797 8439206.919 13163471.15 10854784.2 15772327.8 21300463.93 22356555.86 18030580.83 19459421.31 8603779.442 16145284.6 12264933.26 30960265.12 22342941.65 25810475.11 18747983.29 38356470.59 29938579.82 21371200.73 25921158.3 21490512.49 17227154.58 29684181.94 26113321.76 45730738.82 32099426.14 38703511.14 3890918.853 4964365.232 17321989.01 18747548.53 34892496.39 709503.5243 1044944.531 1565389.146 1022773.956 2162956.625 6688709.434 9180325.034 7740936.929 5697871.201 10475188.95 17808320.1 7567065.192 18835176.9 16175584.98 12296440.43 10677341.79 10937897.36 26076117.74 25016258.43 12585728.72 33077928.27 20605080.48 24007462.04 6998004.901 7020423.533 19688850.46 38758152.18 21055606.1 14094969.92 28650349.42 25404984.26 39369339.67 29755455 17967851.52 33029506.49 13627407.94 25206280.35 11381469.44 25422554.99 26028032.26 33503805.77 23725846.27 23377749.08 19304702.89 22995591.26 6185685.206 6034467.28 7669576.929 4148066.348 0 0 0 0 16513190.04 23162271.99 21539071.76 36922947.07 23829008.45 35310317.58 21926644.21 26302327.75 18287743.08 5220549.782 18826245.09 8107938.729 6403447.249 28385120.8 16921441.37 12785880.2 11717350.2 10553939.52 4835129.343 6178681.342 29343106.31 28368111.42 14219777.04 16762021.82 24892751.65 21999731.19 37814225.06 10170223.74 27247501.21 25150532.09 22982464.94 35586293.83 26051734.96 12974175.1 22102414.88 18128884.31 27447853.51 24285847.72 7381059.573 9746659.902 3837553.109 4902942.478 12917890.13 6023685.037 4577868.553 4655597.03 5381153.99 6225327.097 7309985.606 11112653.25 12168053.59 6028898.514 9607198.173 11564956.89 14572851.14 11706032.05 15600616.75 9965293.323 9868404.765 16358886.63 20895208.99 22698289.11 20596871.59 21847583.39 10860816.25 13652403.24 15448321.98 24535956.36 14541614.64 30484751.31 13473898.47 23337961.91 23046556.01 48489604.61 14942981.65 8947344.229 40395481.97 19574322.02 17642361.22 17392902.55 25948278.63 39834828.56 20408401.07 9564114.024 12074562.59 9572472.086 10387917.17 20914124.16 25929238.44 239.0584_148.3 C05817 (1R6R)-6-Hydroxy-2-succinylcyclohexa-24-diene-1-carboxylate;(1R6R)-2-Succinyl-6-hydroxy-24-cyclohexadiene-1-carboxylate;SHCHC M-H Unique NA 239.0584 148.3 2 239.0584_248.5 7376255.338 5625730.948 9410888.02 10759071.48 27164874.87 19741104.67 34723215.18 2315186.16 1866865.807 2558427.164 3378480.132 68068186.62 3144657.347 3503461.181 24745080.82 2382152.152 32005526.06 3100725.734 3695739.597 5700435.893 2481685.381 3187947.032 3445259.166 28342521.26 6218198.372 8659737.798 3069663.792 2883380.578 1789788.618 4215122.904 4380505.973 3024302.787 2588250.256 2752400.743 3358798.239 4132354.795 12809561.81 2612283.463 4875928.393 3824631.097 3801984.74 3235209.861 2646045.889 3457327.714 1563603.583 2341191.497 8658669.337 12852233.3 6267622.752 2936445.55 4261173.749 6233681.786 7013648.626 8207368.068 4210543.441 9346522.753 10138975.82 10964222.72 4366624.734 36619887.99 3639369.767 5953690.978 5612286.073 3829342.694 4601227.79 3933574.893 60215533.95 5082085.219 2977163.401 4412243.702 9205944.245 5154542.824 6606694.367 7762706.818 6577790.002 8900556.565 7025970.783 5230868.998 6529976.712 4347636.626 6551836.316 4984767.922 8954127.733 6352575.528 9866089.317 5420238.232 5445179.642 5415501.183 6934814.565 6288634.858 3932862.878 11229629.27 1724802.855 7872100.488 16404600.87 21105339.19 19310325.46 5148167.118 12556370.93 16020227.37 13887604.26 27758590.27 5528252.027 10942909.77 5579635.446 63035742.52 4205072.258 11455471.86 1803606.204 4525664.787 1376649.767 4963162.991 16360512.84 1841777.158 0 0 4209220.65 0 1707745.552 4435373.046 26795760.41 40428882.96 1299628.557 4235823.626 4749732.47 0 2285259.322 7674574.341 4594470.089 0 1615940.269 4701738.153 6483331.986 9193378.214 8889465.463 3004671.92 2941694.748 6203795.001 3205986.4 4742338.064 0 3984169.713 48653611.38 58873690.63 20520245.68 2980202.248 9643090.069 6379077.529 7578963.073 13760171.79 2984303.978 15214828.4 23687175.08 1444117.25 4316650.829 2207888.051 2104344.724 1904189.62 27369415.82 15058197.43 1315428.985 1466833.171 2192577.68 1711374.73 1123034.315 10898209.51 2110278.348 15080431.03 14571767.54 1026403.122 1167281.466 1399417.981 3554647.972 63380598.76 38325406.08 11808053.54 15033385.96 889402.1432 2742472.199 33752751.45 2378599.091 19492954.4 1060981.36 1990791.623 2125685.8 107167.3944 1067097.742 21216652.32 26288934.09 10657932.1 7984376.327 239.0584_248.5 - - - - - 239.0584 248.5 4 239.066_63.2 325584.717 244982.4352 644784.8573 416432.8768 161266.5042 131226.2453 183673.4622 167737.9305 170092.9383 166946.7804 155159.2383 178746.5134 184452.1089 526333.6558 427239.5305 168599.0994 183112.3739 378315.1351 163941.598 181408.4786 180507.299 451435.4066 163278.6073 505529.6286 137669.539 128186.9912 188988.0152 353726.3409 158447.3092 245237.1911 157276.9948 363681.5157 366238.1401 149130.7435 151694.2448 188819.2198 331940.4873 134615.2809 138661.6806 161630.9771 132306.8481 138611.042 302422.5561 134050.129 103530.3662 79112.55545 279766.1561 175850.1102 505329.8874 598448.509 697803.9214 734526.0267 171720.5427 178549.0615 0 114588.2346 218603.8659 207200.0978 148590.7862 75471.94286 227019.5341 256420.6112 193615.2668 0 162657.6364 236578.0968 0 135447.7625 137041.9053 172972.8836 117123.3377 186875.0395 204671.1139 224423.9382 134508.9002 0 184927.0313 273763.3392 259856.6376 154443.9022 0 230025.4671 182200.1345 131300.6834 171793.4487 112120.268 174648.4994 140555.3834 68713.70757 139151.9853 163916.4462 150522.7096 254005.9692 159758.7022 402932.2638 510523.7892 385914.5536 633837.3189 928644.7946 985943.3627 231822.5684 195193.3553 123537.0993 141602.3755 125278.5886 0 146305.9259 155907.224 145576.0295 156565.9318 140144.6215 217343.7409 0 72618.49864 177824.335 223138.3981 149340.7048 192267.6532 202469.5527 155645.406 154681.7252 170652.7968 133783.0033 177524.9687 0 235891.5371 148292.4131 104618.918 212480.3132 265168.437 143850.1711 156482.0005 0 0 54989.35928 0 111695.4813 111271.5773 167339.0399 156441.2242 214601.5322 0 149403.9081 384776.1355 648620.4399 568259.345 441240.32 699748.3418 170138.6118 153509.866 433675.0958 148611.4679 152161.0911 124823.7349 198409.6303 287875.2934 202346.0321 110066.41 119860.646 165657.0332 137619.1743 319193.601 125685.0254 229574.4895 205445.0395 285029.7573 147865.5622 179261.1914 124232.8137 228173.4841 0 147177.6904 159233.369 0 179965.6199 68085.40695 0 133072.3929 0 65164.59751 97985.81106 110770.4971 194686.9296 117495.4253 151397.6046 190836.2131 0 143954.4222 1073127.026 561120.4989 285457.6716 239.066_63.2 C14302;C18671 Dinoseb;24-Dinitro-6-(1-methylpropyl)phenol;Dinoterb M-H;M-H Multiple InChIKey=OWZPCEFYPSAJFR-UHFFFAOYNA-N;NA 239.066 63.2 3;3 239.0756_44.6 6076892.588 3453969.631 4160244.573 3186051.83 2648708.671 1897735.154 0 689185.6495 2602231.405 4055234.603 4477436.969 1544254.372 2043527.627 2998313.864 477702.0857 2401519.314 2937049.418 847182.9351 704542.7135 3514071.399 5414465.786 1514894.66 1865403.634 3028673.697 3127960.818 1454383.679 1092188.311 4058305.263 3179460.503 2826785.592 3572593.12 2413996.203 3027500.978 2025233.274 1092341.766 2639615 7226204.251 2030243.297 268303.6521 1723349.302 1404198.4 3147375.954 4619077.068 3922161.911 4008685.474 4200792.344 3254976.136 4117042.259 4034962.287 4372498.419 6279398.11 5406106.433 1083231.061 1030771.402 1749331.083 1900283.702 2259461.09 1509744.132 1898680.658 3982140.987 2044646.485 2503681.753 2305746.324 1568939.188 1650420.847 630753.5307 1830998.613 1480775.877 2649522.92 5506520.059 938084.111 2028159.953 635961.6506 1448224.941 7114255.922 3228507.675 2252402.098 1353785.313 3443978.8 1747971.762 4622444.133 3337101.118 1830325.298 2789005.657 1487536.655 4793134.16 1697028.929 1383441.439 1880866.156 2105702.864 1904201.922 1469409.008 2399665.663 2333789.329 6340776.59 5479763.968 4364961.314 3904184.87 5088572.363 5004825.478 1244943.863 740356.1139 2716667.101 1757216.16 7517599.159 826341.505 938877.2995 1250627.953 1484258.692 5745073.48 1326760.614 1742500.127 2591658.071 2256506.771 6394829.363 1570368.225 1378336.727 3155299.469 2093854.845 1849646.337 1339343.133 577846.4882 2034708.75 2043969.828 5526489.268 1702897.712 1150468.655 1623734.813 2146978.103 3281558.497 2576073.377 2035027.688 3145109.642 1278206.814 3868734.588 3470655.834 2799319.164 1631294.89 3191274.711 5031073.122 2097098.368 1308086.253 4476089.923 4672146.441 3837099.011 4203794.968 4447995.368 4578614.616 1058000.218 909467.6266 2409186.762 1084798.701 1395294.918 1639448.603 2391660.759 1599612.59 1014273.935 1704800.075 1379620.945 3413441.169 1812181.515 2430764.913 2816960.81 1716943.868 2264668.363 2326507.822 1787073.832 1066737.105 786019.36 1488855.388 1919276.504 1843575.201 1359234.335 4626719.074 4338326.546 8640717.463 2342970.1 1958333.295 1507905.772 2171959.132 6325487.538 3362897.507 1647578.203 5023095.787 1585138.593 1674725.422 1866441.89 5510872.755 5430885.732 5091579.394 4597541.077 239.0756_44.6 C08751;C08770;C09959;C17457 Bruceine B;Isobrucein B;Paeoniflorin;Albiflorin M-2H;M-2H;M-2H;M-2H Multiple NA;NA;NA;NA 239.0756 44.6 4;4;4;4 239.0759_215.3 312651.7369 0 0 0 759027.3109 717354.0461 509575.3274 421873.921 649018.2843 608783.0141 939080.7781 1448496.116 814922.0612 793337.7366 405087.3264 681042.4171 603382.1117 467252.6532 636407.8918 738321.9545 1135782.826 626194.854 644345.3246 751740.4493 749489.4731 554059.2919 394683.7642 1079535.141 845995.4307 882363.2877 751200.2429 775618.5018 572172.1223 771438.5821 561279.0053 1177470.729 1929150.168 968725.2146 704633.7536 838971.5857 730806.6959 861066.1439 950315.2126 448239.2465 1053193.979 615187.1901 0 0 0 0 0 0 1401561.092 1150938.254 817727.6354 1473719.446 628914.4094 1208892.96 764672.7953 427139.3848 614341.1012 769545.9124 1070814.877 622952.9204 544676.5312 335869.6245 466351.4677 611599.5618 673466.6183 847511.8394 574628.683 663382.296 536800.9635 473851.2357 990737.9824 987032.1682 738199.3115 742459.8357 359912.9081 700183.4729 742969.8182 474908.0352 1063352.382 861243.2161 715684.6598 1264646.366 930088.2185 543052.305 419469.915 742775.9985 892454.3186 697770.3745 445710.1136 415960.99 187175.3118 0 0 0 0 0 787376.4882 561147.5851 1126079.648 683300.4877 529330.2062 547610.6941 901141.2462 357492.9005 335069.2367 1481988.291 508577.9245 867410.4742 800353.4055 878003.6835 712917.5207 790592.5166 819145.3301 668667.4685 659846.76 695074.3155 407072.5895 527948.6982 669311.4831 790602.8532 690059.2707 741650.101 837420.425 801508.8567 1388899.638 968084.3876 950520.2705 545109.2388 1122572.847 811855.7855 1497328.243 616946.0825 695585.3027 789360.6645 1160984.522 809214.5615 876346.2334 803478.6517 0 0 395485.7191 0 0 0 861039.2921 625136.9703 687278.618 687199.4012 728254.141 834550.7677 736924.8437 507256.4722 784515.8964 682396.5594 532945.7627 983756.8478 569479.5681 1001225.446 725179.5635 339647.5564 869142.0888 648360.8714 266142.9516 306898.304 488517.4301 581786.8039 925241.3196 1007102.735 648964.1089 1046246.603 1232216.701 1435716.018 846415.059 577458.5188 687259.6506 1071648.779 1131237.267 901363.6012 556210.5739 1342391.23 622139.3781 848471.3477 380372.0403 0 0 0 0 239.0759_215.3 C04663;C08751;C08770;C09959;C17457 Acadesine;AICA riboside;5-Amino-1-beta-D-ribofuranosylimidazole-4-carboxamide;5-Aminoimidazole-4-carboxamide-1-beta-D-ribofuranoside;Bruceine B;Isobrucein B;Paeoniflorin;Albiflorin M-H2O-H;M-2H;M-2H;M-2H;M-2H Multiple NA;NA;NA;NA;NA 239.0759 215.3 4;4;4;4;4 239.0791_35.7 1214008.961 851645.112 1749370.66 2194345.935 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1352036.037 1537424.771 1078117.18 1477199.301 1332591.813 1817294.908 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 1578303.305 1334147.493 1255268.422 1208486.749 1763545.206 1043610.72 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 1472616.224 659338.9362 1640656.261 1009745.143 1751172.721 1186715.105 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 1608253.411 1590979.27 1442496.328 1526135.044 239.0791_35.7 C03955;C04210 N6-Acetyl-N6-hydroxy-L-lysine;N6-Acetyl-N6-hydroxylysine;N5-(L-1-Carboxyethyl)-L-ornithine M+Cl;M+Cl Multiple NA;NA 239.0791 35.7 2;2 239.0841_35.8 9713632.63 11177213.36 5439159.743 5661263.09 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 4467158.341 4951760.311 11908638.58 10736980.16 8478600.841 8780424.905 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 7591679.37 7551564.337 9939757.718 11555326.72 8757410.556 9091514.523 0 0 0 2958411.595 2788354.856 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2555576.267 3821473.317 0 0 0 0 2857925.332 0 0 0 0 0 0 0 8899861.904 8179868.405 11787872.05 11083498.24 7391273.236 7135358.504 0 0 0 0 1429944.291 0 0 0 0 0 2103826.514 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2869627.383 0 0 0 0 0 0 0 0 0 0 0 0 8095429.911 6968712.342 11520238.38 11107312.97 239.0841_35.8 C14299 Cyanazine M-H Unique NA 239.0841 35.8 3 239.0912_48 13796679.78 7461828.415 12410440.95 12242733.38 0 0 0 0 374550.621 0 0 917899.1581 0 172001.632 0 0 0 59762.1193 0 0 0 0 137714.6486 87893.64385 0 0 0 251122.0146 0 0 0 0 0 1023625.847 0 0 0 0 0 0 410168.1799 0 0 0 0 0 12194147.77 11974904.31 7825539.19 8560366.207 14580802.2 14881260.78 515080.5036 240460.2076 0 598692.6901 820118.0633 342894.6628 125867.7995 160220.5595 551112.9014 354922.8299 510954.8283 0 446617.977 0 0 293993.0948 107078.9246 118679.3668 401428.8063 141331.0295 150987.0518 149822.2945 362458.4635 0 164139.951 283190.0779 0 168925.687 0 0 0 168038.2642 398531.8338 512512.7326 119869.7023 0 109158.1039 0 0 381769.3239 396663.2013 546426.3995 12328755.67 12639764.33 7202054.16 8095884.585 14247803.49 14493687.57 0 96651.90709 232042.9167 159392.5126 1300883.647 0 0 175980.7014 0 289505.262 0 0 0 44224.84249 492375.8353 0 0 0 0 0 0 225558.0781 475005.1201 221595.2843 0 82603.13628 127974.9842 304498.5455 3162904.412 199008.7054 481946.0654 193924.4862 0 0 0 0 0 24865.75671 0 0 206610.8096 0 12753184 12122995.79 7765811.145 4718492.506 8871849.432 9345286.858 0 0 0 0 3171091.909 0 142300.018 103032.3069 0 0 1260990.649 0 0 0 0 0 0 0 0 0 0 127026.9716 0 0 64609.44026 0 0 0 0 284249.7666 359623.0999 0 168168.4006 0 0 0 386234.6891 120454.1015 0 9027747.557 9186180.215 4918115.217 20223994.09 239.0912_48 C00670;C02571;C08286;C16752 sn-Glycero-3-phosphocholine;Glycerophosphocholine;O-Acetylcarnitine;O-Acetyl-L-carnitine;()-gamma-Hydroxy-L-homoarginine;Acevaltrate M-H2O-H;M+Cl;M+Cl;M-2H Multiple InChIKey=SUHOQUVVVLNYQR-QMMMGPOBSA-N;InChIKey=RDHQFKQIGNGIED-UHFFFAOYSA-N;NA;InChIKey=FWKBQAVMKVZEOT-UHFFFAOYNA-N 239.0912 48 4;4;4;4 239.1137_59.8 0 0 0 0 317341.9355 569591.8767 494087.9655 3392582.759 3499403.508 5627899.205 4618273.811 7982651.406 6281504.725 3846674.238 4489907.516 2755513.019 3815687.902 1132103.964 636511.1752 564472.4933 572926.5095 2086114.165 4007561.738 2859073.997 321091.8035 255695.0341 746667.1744 2073820.2 2117231.097 872899.0901 1752694.891 1239732.149 2320135.095 1494112.768 605508.3857 7233014.259 1715376.372 1483183.588 748370.8933 777270.3591 1704947.984 3200733.396 1942621.297 1458037.897 334162.972 273008.6355 0 0 0 0 0 0 0 924513.2913 3311826.509 1594951.199 2957864.149 2600892.107 1686909.205 4836550.372 382501.0691 1983038.85 425182.397 875076.9985 1894683.675 388180.6082 295257.3621 5835794.325 905282.9747 2501754.527 873229.5865 1966138.909 0 0 4093850.918 1906446.424 2482208.07 365558.5639 1393564.752 4330844.842 1819624.924 453829.984 1514560.286 2755786.381 2390872.047 7476301.7 3567265.719 3132111.283 1088594.853 4206737.336 2557503.669 2911089.132 290466.1735 249483.9704 0 0 0 0 0 0 0 583032.5716 1050133.14 2686688.765 4323555.164 0 2988047.735 820420.1574 719192.6356 2391745.927 3860843.257 0 3652371.473 3175073.01 3275942.154 353904.7602 4644617.091 1847216.504 3262880.413 8506926.559 0 0 1281469.075 839696.3821 2146138.604 2204365.204 967084.2503 1934201.689 5767916.625 3706814.113 3788556.926 2035167.995 1936012.619 651638.452 3541129.884 922092.4775 1811700.5 2056976.3 553875.0846 506642.9634 0 0 0 0 0 0 0 0 0 0 1485331.654 305423.0607 0 407213.3111 1239116.004 4366885.03 539825.2602 4996566.089 2796508.049 1218982.064 2490747.816 1110308.228 1967108.839 1694440.145 2482930.593 2833513.574 1823054.932 0 0 2103099.264 4226644.641 2106714.654 1363918.675 5551640.778 8230547.29 3145641.977 2635970.405 1843194.012 1322777.671 4754354.611 2864574.99 1655196.088 2784125.211 821109.7687 4058607.294 0 0 0 0 0 0 239.1137_59.8 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 239.1137 59.8 3;3;3 239.1138_116.8 0 0 0 0 509556.8746 556669.2075 1151539.685 3384837.617 3538651.979 5643731.649 4623456.967 8023321.217 6304231.245 3843718.745 3839592.947 2741048.217 5360890.346 1642941.081 1569485.592 0 1205310.99 2578043.891 4194857.743 3503412.631 257403.8945 268186.8988 897329.8846 2052165.064 1783093.535 1551935.126 0 1380085.424 0 1479068.013 433725.6454 59791.61757 2609520.629 1888189.326 874656.1256 1215142.639 1602271.054 3190964.673 2379441.809 1427677.643 192031.7617 54095.32817 0 0 0 0 0 0 527413.5822 0 3076896.502 1027664.339 2795355.135 2227536.871 2362083.918 4969209.853 702552.928 2361771.131 411854.8188 2505946.699 625043.5018 661810.5036 255070.5387 5353107.802 1149736.901 2435159.595 1018428.102 3491024.112 592489.7996 0 3773480.298 1825062.184 2537272.49 1432470.712 807502.0035 3984581.288 1976035.902 1088910.062 1595541.92 2872575.929 1589975.961 6503160.97 3775333.783 3649874.988 1469781.957 3159955.988 2066912.312 3389279.346 101691.1429 179957.6178 0 0 0 0 0 0 0 280821.9292 1049857.537 2702716.572 5187659.132 1043129.651 2961449.472 673531.135 1307016.778 2408318.324 3874703.075 320151.1858 3666616.218 3190199.052 3326057.022 580333.2245 4823674.661 1864794.334 1724684.467 6854395.742 0 0 1547688.192 1313898.18 1248528.521 2221283.585 1579923.562 2464663.941 6462750.181 5050746.29 5626436.446 4460460.935 1953426.493 740039.2471 3555580.029 1382131.76 0 2074166.823 809454.6539 323801.2039 0 0 0 0 0 0 0 0 0 0 2483732.953 650996.1475 987004.7197 484559.9397 1548961.096 5524614.479 0 5469830.982 2901708.021 1246882.429 3137832.388 1726581.487 2136042.855 2457876.052 2981783.055 4305819.94 2042226.673 0 0 2234163.613 3916305.349 2309084.127 1575818.926 5557653.629 0 5087967.436 3994001.836 2040685.135 2028767.65 5015311.28 2735530.298 0 0 961605.9092 3978458.435 0 0 0 0 0 0 239.1138_116.8 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 239.1138 116.8 3;3;3 239.1265_146.6 308692.3481 250110.002 129202.0656 193602.3418 170724.4149 139766.8859 242293.1494 231022.8918 240140.9381 138851.9979 245856.4555 323396.8495 183647.3735 215410.3299 257512.5782 257187.2798 210644.9394 172235.2796 272717.0304 120092.1683 209254.3272 207423.2297 170172.9273 201007.3407 204672.8393 220356.3194 246109.0738 321688.8676 203888.9957 212738.7864 229852.7426 185880.1936 200787.098 160342.1758 255319.8422 1272030.675 248856.1605 213954.5259 159216.5155 218482.0543 169670.5538 284594.2768 267453.6713 302738.3079 210556.7322 207946.306 246652.1922 184019.8038 323495.7385 251248.4064 193712.0534 114410.6551 104136.1821 305777.0633 313924.4809 201521.5276 434287.492 211150.9263 309031.5079 119033.0249 114085.1361 109273.4186 323087.7165 317359.0791 305132.983 335617.9616 583888.3215 287371.076 159751.7246 270763.6433 147526.6224 157817.9926 0 189280.5222 172560.773 592188.0621 169993.8941 286254.8689 470531.4236 297245.9806 294491.742 296070.1364 350419.3851 286124.1643 358216.4349 180482.0667 91063.98509 182294.0396 285640.1101 269173.3214 297555.5964 232615.7983 172820.6912 207919.0941 213452.6686 258779.0773 292576.1497 203544.4188 148265.0928 414024.0675 136861.4534 224462.8469 182917.04 160433.9742 199640.4969 355846.8703 243017.2417 280419.5555 269665.0848 560023.4202 283539.1786 377382.5408 195904.8688 89894.85268 164063.1812 259717.4344 148889.0174 180440.1508 108822.2163 73158.77373 348876.0409 358703.4106 267183.7407 408846.0624 107981.7371 178045.4286 273762.0496 299727.8077 291558.1322 102019.1857 383530.2154 230994.6274 237295.2515 286979.055 262169.5746 131699.2876 331627.9032 156754.7741 263562.4535 243763.1793 367784.5952 455934.1811 313210.1234 332451.058 79507.41099 323889.4143 44510.55917 115329.0663 267231.3069 211440.1747 258512.4192 227708.7768 92909.87372 209530.6542 201029.0929 483941.1047 291070.987 176511.7972 616978.6733 324629.7613 211106.1252 625536.5569 279396.3432 290259.9457 82881.20092 312436.1754 277616.5582 147677.4936 205670.8281 128637.057 232572.6938 163742.9469 226709.3472 306417.8453 184938.78 200398.6714 312779.9357 195158.3661 308738.7129 217787.5049 155145.8319 214564.315 329194.199 241064.9329 235590.0159 169171.0581 202907.1506 235954.363 286405.1691 145115.0227 126686.7514 239.1265_146.6 - - - - - 239.1265 146.6 4 239.1273_102.6 957975.0876 936794.5081 791715.9107 1339699.757 244155.7061 143700.3337 166829.7503 157948.713 130855.5888 189109.0966 113451.9801 503606.174 146280.3454 184480.9836 175392.6277 222695.343 239870.8371 281444.0999 147543.1232 216015.0552 147427.9939 181165.1734 305753.9672 268622.9383 219878.2121 312392.8771 110995.6735 472729.0042 186512.7911 318615.006 181469.1834 262726.902 232518.8543 339830.9604 319107.0392 2549539.354 291551.2538 207799.0666 209938.7139 231727.7422 251039.8822 392040.7148 313683.7405 370524.395 109929.9233 124574.2874 1325962.277 1329620.045 971508.0357 935997.6908 1800590.943 1849252.661 94026.21281 106583.1176 115604.7603 121211.2032 397614.1408 79321.76253 255192.2487 259846.2538 67797.90265 175624.033 208969.5346 123216.2012 89192.3263 84472.56261 247600.7474 250310.4221 120422.1011 380307.3506 294188.7393 281404.4374 191233.8294 195156.006 250040.1758 481866.059 328076.8547 137806.1044 368217.5434 401384.0122 402767.4863 386097.9174 251074.0692 399950.4768 188142.3311 277052.4971 70066.78321 333697.7221 299338.2667 407541.5538 305851.7527 273802.7542 237941.0351 363389.5963 1534809.065 1605296.667 1080917.982 959375.1763 1692853.067 1635928.254 0 0 199743.0018 299457.0415 416404.735 492846.8658 290469.7031 451305.0936 307456.5344 343292.4835 272757.9698 0 212466.0312 37743.5433 253961.6632 265530.075 190316.4973 199122.0544 110486.673 170402.263 53661.08871 123824.5349 418459.365 470522.7773 148285.5275 1566677.328 367394.9165 491627.7631 615935.1012 255998.5042 349917.2198 351142.9934 386889.4415 422734.841 28092.45259 84383.53291 346845.2811 207432.2989 499246.4601 333804.2733 0 133546.7816 758940.9064 1505609.9 709484.695 830615.4993 1400449.515 879945.9995 21107.71059 39656.79178 77604.02231 248863.4984 257333.0432 76759.00161 11487.78634 102987.0228 87574.72683 84985.24884 550723.4187 304566.507 22613.36748 395173.9521 365428.2343 552057.7329 425024.0046 626188.8485 84749.14673 90786.61496 244074.4482 186975.0642 26537.6094 265695.1054 280869.5004 1449030.335 165311.2341 576463.4956 213812.9035 338638.0652 193227.7227 234770.6759 124111.191 267786.7452 975405.4554 459110.8532 173247.413 40829.2074 59169.16957 1420627.926 1292255.386 1011776.873 1128255.263 239.1273_102.6 - - - - - 239.1273 102.6 4 239.1641_193 368724.2042 340770.7568 346022.0794 451681.9422 192174.4854 351986.1576 247070.4015 104874.8025 310108.9157 164544.4196 178333.7136 167374.3474 171843.2452 199976.6716 259798.787 268567.0541 360307.5736 202821.6945 213242.4783 177401.6933 160738.9282 221868.5039 169571.8329 183624.709 235649.0892 210504.8623 183016.2639 288993.509 183531.0425 393804.1806 325700.1285 169358.3739 178022.137 305264.9649 246581.3618 2074414.372 258098.6629 156925.1152 188022.9699 244117.9719 175714.5353 293625.7426 168149.4182 168285.4669 219931.6977 199198.1173 283755.5396 246126.7697 482084.6522 406443.7397 451854.4619 665811.847 278158.2517 187240.7443 134599.2961 309303.6037 201936.7032 361984.6073 408765.6413 145461.2072 368478.7553 482872.6715 1374031.96 137902.7366 397890.7334 134671.626 186340.0114 98217.94015 104255.7885 40847.92719 160516.5552 76360.75971 478821.069 182100.8034 272336.2629 339617.7273 206015.9944 266600.7308 244679.1315 131100.339 291598.6095 59870.39859 156055.2718 157501.304 143303.743 332927.215 239011.4087 174064.2775 346452.3343 44217.48167 325355.7476 133641.4905 510355.194 266201.2213 504773.3629 302201.1502 523286.9824 770935.5457 400426.8904 649441.2176 369928.2274 473139.2863 103330.4039 61599.29652 65486.84818 180702.9607 339755.6259 65214.563 88300.94271 220333.388 237696.3332 326244.8352 184600.0424 252478.0149 387187.7042 363964.5012 528029.9365 157950.8111 0 115063.8531 484796.4956 489445.7651 135056.3924 128959.9272 232697.858 160623.9708 67142.68243 439827.9174 193582.7305 53666.94851 198420.5574 139704.9812 206704.834 452278.1573 413481.6034 296168.2142 411538.8486 486892.4108 299686.1387 261306.1812 200831.6427 298379.8506 814857.8681 214976.1771 740553.9653 748693.7845 467884.8597 450584.5714 0 684353.7822 281305.5592 297234.6826 685912.8311 92554.78572 276384.5514 167105.9209 330997.2636 568981.9475 181886.6798 192115.548 297484.6403 91142.60777 283852.2459 242409.1461 151197.304 0 182523.49 124757.7636 111967.7987 146963.5413 493149.4326 86692.14116 289999.2104 178765.2566 0 255110.4342 116491.4236 203717.2439 97064.55494 120597.7134 136157.1655 139764.6483 152192.701 164881.796 91266.20105 338944.367 216361.4463 788252.5024 778829.4846 461311.1381 716571.7242 239.1641_193 - - - - - 239.1641 193 4 239.1641_93.6 2831203.463 5186404.747 4906155.268 4103909.748 149979.5591 176735.0968 76088.91949 65496.36096 86521.16625 124572.6235 131928.2341 98053.14622 147464.1518 162029.3846 125898.3632 95342.7205 211099.108 180617.9745 103944.4658 183771.7366 259848.7587 101135.1537 154240.767 247492.6331 173119.2677 187180.4275 154398.0488 145900.5612 199350.0736 226646.0438 160881.31 188798.6948 407733.6071 110952.1834 186977.421 678205.4463 259115.5115 145019.2597 153305.0642 192316.1884 171283.395 195828.9993 144050.2274 248755.5703 145345.6677 129531.8211 4786326.906 4399292.438 6208975.374 4689931.762 5464190.905 5936339.7 184954.4389 144544.6054 180001.667 286106.0425 168103.455 148333.6994 119876.8511 216842.8433 290179.7554 250406.7021 286375.204 345167.318 177269.3929 232344.3237 301224.1107 301576.944 122813.4325 289253.9879 232244.8583 209951.8403 148196.5984 230054.9395 205813.9454 281126.7241 253188.7089 251958.4967 177368.5222 264268.6836 243142.7038 242430.9886 256176.0311 270445.9551 100515.7101 106075.3553 111466.9846 217454.0851 289834.9868 306466.878 206158.378 277448.1846 92824.95153 267600.7744 4666227.075 5220935.173 4362385.491 4850870.202 5068201.679 5228368.959 82951.31165 115666.8786 261542.5773 198252.26 262254.1931 279484.7612 261378.8502 184212.2378 193592.0078 226442.3085 111828.6728 185875.5171 217483.7946 236879.4826 217469.7243 275438.0592 242774.0833 243709.9711 218771.0133 330094.7584 124231.4243 194639.1789 218993.5798 223751.0449 443352.5293 212508.8795 298732.9243 112884.3713 205130.9286 164472.0407 186365.8456 103531.889 151405.4271 276220.8792 339964.4305 284250.3274 140601.5726 66192.31159 334096.2649 131742.8298 254821.2401 214064.2866 4780024.136 5035216.218 5168520.321 4821412.197 4383380.882 4586944.357 110123.9958 137957.9942 157543.457 180038.1083 124833.1969 90179.78051 175577.7916 87305.94729 270431.6187 424849.8073 145615.888 195829.4596 152742.0654 90439.05288 87712.88013 270256.5752 0 74583.40343 135259.8978 190509.8699 189240.7178 177293.2181 25099.29532 213709.8946 297235.4601 139803.5768 97202.66493 209784.7604 146591.6256 79501.0863 153083.1403 121128.167 110108.7445 76635.91861 89465.04838 94163.8402 139921.6012 225087.723 152730.2803 4164826.75 4951142.664 5085305.719 3978261.56 239.1641_93.6 - - - - - 239.1641 93.6 4 239.2003_295.8 635008.1922 437195.4133 587469.5697 493011.43 684341.0874 551867.8105 384703.4554 574716.0979 765522.6925 550673.4347 608511.7637 523582.5272 593825.1269 398997.5489 522771.8292 451618.0561 568464.9562 449235.2146 420474.6435 564648.3712 540616.051 670856.7069 389375.5584 419604.8424 603329.4037 510668.9844 426856.7972 674221.6454 751316.2687 284585.698 399925.4682 594738.2703 656970.9176 332349.4049 728254.225 555586.8754 423296.8183 591966.3333 670216.4229 823806.2652 611313.2524 795394.8951 469926.7301 764094.3668 722192.7059 822822.6905 667889.2369 717373.3376 442682.6469 461237.4167 682329.3085 559858.6528 707868.6869 570495.6666 473343.9402 395303.5668 487185.4215 571552.4591 545941.2642 486224.0813 481492.3782 723972.3859 889932.8922 415523.5292 468075.4321 579795.4403 612464.1907 507879.0088 476625.224 608895.6412 545005.8325 601863.5396 791788.0081 675226.7541 493095.2777 564634.4457 568486.1701 475743.8818 533684.2898 472056.6988 472627.1395 494307.5209 405026.512 278999.1247 586003.471 539231.8821 633791.8534 877523.6488 714242.6227 781555.0754 660025.3059 578522.2895 756356.5977 638728.5515 325375.2687 739382.4654 348075.1708 665970.7444 553029.5119 400281.7104 391960.7568 513234.9179 331576.6829 508036.9327 498197.939 473736.6355 635721.3389 597118.118 606213.5478 520869.9547 353921.1963 422991.6006 679723.335 626016.298 582067.2146 319877.9439 654587.8112 629818.7781 1029041.866 672729.0999 647970.0923 607819.3117 473180.4942 470625.3635 886064.8288 853420.7018 692806.1612 651083.0352 615525.3631 738696.0299 543943.8292 766699.9838 663240.166 659216.8447 651159.6195 683733.2889 587398.5958 485720.825 581167.1403 719343.8739 633447.2029 568569.4409 320745.9921 566381.9148 342823.4352 481028.9476 859485.0152 427992.822 634398.8272 603574.6694 818223.9464 628378.7392 587863.3509 598720.6875 833739.9552 623135.7067 677007.1929 681024.5068 466872.0014 711350.0628 745787.0578 653193.5289 826020.1238 709979.7574 715901.7984 593515.305 931634.5606 623943.8757 623901.2579 493576.8765 409515.5313 496260.4892 434513.3421 417446.0985 412487.2716 381108.2982 412896.9775 740564.6805 439840.8258 616144.5608 591601.9497 285589.3072 462192.151 536063.1409 537179.8313 508758.741 452390.3235 642169.1202 373106.3528 270575.0378 151985.9714 239.2003_295.8 C17676 Cryptomeridiol;Proximadiol M-H Unique NA 239.2003 295.8 3 239.5856_35.9 1576882.38 1626303.137 1761083.671 1118808.048 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 1991783.731 1456912.891 2115432.997 2151539.699 1578469.574 1563047.977 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1583026.283 1361162.497 2253692.408 1897233.549 1431459.688 2253060.044 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1443909.251 1035400.798 1812398.387 1935595.509 1338548.721 1624136.639 0 0 0 0 0 0 0 0 0 0 272264.9942 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1518319.448 1378990.498 2150943.576 2607032.776 239.5856_35.9 - - - - - 239.5856 35.9 4 239.8702_109.4 1529463.723 935573.9497 1046703.142 922529.7558 789396.5589 777436.5905 657159.6505 995487.0662 867857.8603 567117.3301 782774.6844 408503.636 791196.3118 863627.2278 402564.1437 825327.7194 511984.8181 715097.8909 939918.0278 976725.6582 631609.7876 989682.7177 1087445.831 819165.4364 985804.8942 682088.2963 1096455.189 893431.9842 761448.2782 1001789.619 1102200.935 1135452.456 753495.8099 1026922.603 984500.4406 814532.9604 962717.8601 927064.8462 1088896.363 689375.8093 792193.0613 682255.3894 892388.0796 690933.2944 580422.2438 817949.3132 979429.9006 813519.1258 699244.5515 652465.2994 873039.7198 846541.1449 760169.653 955199.3922 716244.6135 1047574.757 749073.5029 1031927.372 1015213.992 732960.3288 1016186.31 763845.8804 980953.4837 2087955.146 1163065.437 1216248.902 831873.0834 1082949.785 978057.8091 1010699.345 988645.6138 931288.7341 729348.196 737308.9007 956888.4276 906512.9286 922744.1717 863308.7587 888736.4088 873010.9161 696824.4695 660568.9844 682994.3086 605365.5014 862848.9383 652401.9833 689549.3435 855065.2074 888079.1148 689865.9241 819215.8276 789182.1892 744499.4322 672883.7103 728444.3843 624045.4436 431074.2568 747665.9837 916954.8383 947856.5894 702168.6418 1046968.444 1023168.473 856505.1898 723271.6186 1061038.682 567451.8628 777616.228 761013.6642 917642.0817 609372.9199 904530.4924 450146.7062 833123.4375 417411.7768 961572.8895 974186.9018 738740.5482 1017723.695 1031025.348 1035359.902 796416.6218 769060.2057 787711.009 666393.4934 546974.2299 1006076.268 1042624.764 807861.2887 971542.6811 520084.0442 982868.3103 932142.0457 956297.9389 671614.8771 960597.5752 979695.9596 1016646.405 937589.6007 1027301.457 203183.8664 970327.7045 386850.8699 1025778.966 879858.3731 1045435.738 982280.7003 764966.8032 810873.2586 452689.6661 793371.7851 982758.0714 895315.9274 1051892.853 828576.0042 1085119.963 1074244.065 746230.4871 1054655.043 865179.1247 1014220.549 1016482.56 787415.6501 533495.8314 695077.351 1060878.474 1059769.677 844969.8806 766760.6462 911286.8522 921440.0917 944261.4721 975689.5377 632917.0694 469428.066 308362.7315 667975.2361 902249.2127 1209571.774 983943.6964 650716.2496 480390.3955 971085.0872 978031.177 699359.2859 669706.6568 616631.6318 679767.063 781279.8507 392821.0059 1086617.7 239.8702_109.4 - - - - - 239.8702 109.4 4 239.9338_30.7 6523041.155 2440391.355 4057722.036 3876471.292 6179302.845 6683562.611 6647139.183 5629143.89 5501744.384 6106418.028 6456594.6 5713547.088 5134932.228 5880629.742 6123630.625 4628446.754 5141223.609 5460143.014 5583779.372 6010678.372 5547294.913 6076553.17 5814375.621 6445763.906 6204570.571 5847566.194 5800941.356 4780562.96 6394949.584 5641542.099 5915898.558 6638890.743 4826627.428 6379923.565 6179358.327 5172884.627 5272039.645 6016340.761 5929789.237 6565679.457 6757722.057 6092271.839 5673056.236 5720194.43 6067773.855 6561089.918 3773816.812 4008824.183 2566961.841 2550986.589 3837967.055 3515854.085 6055862.639 6874892.508 6334647.199 6001467.963 6457312.122 5717768.808 6607464.519 6117066.808 6593268.974 7288454.498 6704109.671 6130151.039 5794794.357 6140257.045 6325424.242 5642667.491 5700264.274 6613348.815 5413730.529 5412842.422 6538292.004 6461231.053 5866554.316 5183793.182 5727639.807 6126185.916 5572193.162 5651573.845 5925206.443 6294143.94 5398472.56 5234675.218 5770064.937 4296366.291 5365655.436 5983745.954 6099227.8 5801090.338 5735875.192 5532202.402 5873966.332 6255238.868 3611246.65 3380692.619 2733443.611 2734261.333 4135188.868 3996190.77 6175513.578 6695431.005 5868460.1 6470714.672 5610023.814 6089176.356 5866727.142 6722317.577 7265049.959 4876925.962 5037212.498 5764346.004 5618013.409 4915991.274 5800977.612 5707806.668 6530589.45 5040337.41 5648239.511 6683305.749 6791719.366 6958456.036 6445519.157 6412543.215 4761870.417 5059408.125 7374542.119 5870716.659 5460483.186 4240372.649 6030324.933 4838141.016 4629696.502 5825358.259 5709519.527 5772142.783 5809375.323 5990633.821 5952372.476 6171649.426 6076876.339 6681486.943 4182916.586 4039771.585 2601389.057 2665033.565 3723820.531 4289587.591 6622401.086 6578468.75 6169713.795 6166285.598 6665554.393 6477976.589 6022659.103 5982251.374 5691967.446 5504918.546 4757770.688 5496100.639 6849889.078 6390157.217 5814639.505 6095851.915 5974816.516 5670384.985 4810795.838 6060653.465 5643544.845 6148896.037 4731229.073 6186699.901 5592823.487 4892868.508 5673614.939 5619937.758 5562435.896 5799128.599 5455851.078 5535228.699 6099674.273 5983711.861 6969422.173 6716930.88 5704102.426 6124094.076 6629948.617 3878051.823 3786446.103 2700076.364 5747649.894 239.9338_30.7 - - - - - 239.9338 30.7 4 239.9893_21 154221.209 1284118.823 811093.0816 0 0 0 0 0 501619.132 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 16207.55594 0 0 0 0 0 0 0 0 0 0 0 0 830604.6294 842840.2453 578784.4459 219476.693 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 0 0 270655.5258 416747.2935 651642.4661 881424.158 495772.9158 500024.9351 0 0 0 0 0 0 0 0 0 490726.7113 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172802.3553 342192.3423 274979.4173 0 0 0 0 0 0 0 0 0 0 0 0 453319.6291 441760.0626 661877.9822 490520.2952 450771.642 427879.1265 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244441.6931 275549.5359 488778.7212 858509.0822 239.9893_21 C00459 dTTP;Deoxythymidine triphosphate;Deoxythymidine 5-triphosphate;TTP M-2H Unique InChIKey=NHVNXKFIZYSCEB-XLPZGREQSA-N 239.9893 21 4 240.018_42.8 816039.0535 1830855.107 2680539.949 1448717.842 2334477.273 2428390.632 3110403.212 1954725.896 691435.4557 1577504.51 1394199.27 2427397.522 1562387.044 995946.1632 2436012.905 2043967.002 1869775.455 3941603.525 1088257.697 1817802.497 0 1603170.571 1473456.439 1655307.819 1821637.329 1373480.858 2536294.598 0 1121525.144 1008337.928 1222427.312 1388318.891 1690882.343 3287398.566 1727065.055 1624350.259 4908606.17 0 1070014.514 1268002.097 6934896.491 2169386.256 1518633.664 0 2634831.239 1660028.517 779933.9228 414462.9405 752012.3877 1002754.863 2562075.72 2064355.36 0 2326601.086 1910936.835 0 2894451.519 0 5206342.402 0 0 0 470184.6407 1220051.022 0 2676936.099 0 0 0 0 0 2816281.272 1954427.83 2503990.693 1285329.732 2469816.44 3759380.655 0 1974871.161 0 0 0 1610278.648 515503.5753 1209121.983 3709914.245 1294489.667 0 1087072.343 975260.986 2565927.004 1371388.706 1493544.224 1439075.407 420190.8503 1057604.709 683983.7372 1179662.095 446969.3413 364460.4683 2725412.596 0 1088001.461 0 3656017.793 0 2164592.998 2296478.39 2604308.254 0 1601946.396 0 1080403.582 2336083.484 0 0 0 1367084.676 0 0 0 0 986731.9836 3276813.939 1983501.955 2776251.182 1449564.381 993638.4382 2767573.574 1354161.57 1182273.995 4394729.187 2436771.747 3198041.94 2545768.87 2351071.251 2440187.105 4777006.334 1386662.825 823782.0472 1539139.969 803561.6954 174315.7763 697998.4924 997727.6533 1019864.021 417198.0278 2046493.06 0 0 2654712.719 0 0 0 452419.9967 3309946.62 1675515.768 1381252.564 0 2452009.019 1194613.817 1521161.778 2274029.108 568272.7454 433201.9434 827644.571 6254586.373 0 0 1611621.363 3273849.632 0 1634134.871 2287804.921 1017694.089 502548.0108 1463961.923 2768861.311 1183900.775 2005788.704 1288183.079 3851421.099 1655817.397 1252317.955 875367.9218 1820151.559 3295981.138 1515431.551 836156.3419 1326327.103 4169647.368 240.018_42.8 C01075 N-Sulfo-D-glucosamine M-H2O-H Unique InChIKey=PRDZVHCOEWJPOB-QZABAPFNSA-N 240.018 42.8 4 240.058_144.9 1018718.464 468473.1661 597910.746 621063.8843 1192555.942 1262522.074 1170844.762 696970.9276 1104694.727 2159682.113 1456199.136 3175404.664 761113.8526 957658.6916 1982153.479 1365340.195 2036918.389 1307629.872 1320003.943 2125665.315 1663239.493 2473345.836 3303165.71 3597718.897 2899177.033 3075772.096 1455087.754 2567080.901 1887633.156 4805785.91 3500633.547 4112079.976 2931985.614 5898375.789 4648882.118 3334942.493 4091143.479 3387436.5 2720684.496 4639432.033 4088896.228 6977113.466 4921527.392 6047786.241 583030.3621 783042.0779 2502867.854 2612628.355 5566639.173 0 0 0 207996.815 355258.7353 1055909.818 1499873.809 1178697.329 888640.1204 1643124.62 2855422.56 1135965.583 2907970.495 2416996.885 2095942.905 1634042.66 1600590.878 4010095.742 3748079.123 2046190.9 5189697.702 3046534.328 3739583.083 1034341.32 1136958.297 2949661.76 5928771.453 3322796.018 2259076.49 4458492.85 4021759.45 6098919.134 4577789.107 2849532.537 5164258.507 2229847.495 3811937.904 1849396.743 3996761.332 4210769.84 5229271.794 3718538.87 3653645.386 3066921.741 3574271.462 871717.3816 950013.0737 1226498.577 762144.1873 0 0 0 187943.6775 2581346.865 3532929.762 3477056.643 5654101.112 3706799.054 5475869.292 3370361.313 4100335.671 2834343.592 795455.8858 2971490.174 1307398.997 1016946.744 4407408.712 2628864.635 2152154.998 1809117.75 1747646.28 543957.4219 752257.5973 4255651.292 4509726.934 2251693.658 2809106.752 4042440.105 3472404.599 5920399.26 1552064.675 4430727.595 3895206.633 3637418.659 5649570.221 4196345.637 2154909.219 3328523.125 2945137.621 4471340.027 3664194.378 1318689.427 1665629.24 466563.9598 750613.188 2116885.768 846866.1644 640885.2921 632005.1479 787938.4234 927059.9119 1191921.723 1559600.73 1828771.194 804775.4801 1485511.559 1745947.979 2265506.442 1853668.911 2306141.809 1597233.28 1528762.868 2573867.631 3271871.775 3637462.656 3404813.59 3635036.77 1702152.128 1908527.883 2147264.086 3974355.407 2343552.982 4875546.348 2154938.939 4076579.301 4007597.445 7524713.983 2279419.339 1384854.739 5841311.905 3356475.609 2858099.158 2484721.668 4133066.564 5911941.626 3099679.441 1508882.065 1833154.943 1716809.945 1751830.112 3168384.399 4121357.11 240.058_144.9 C05817 (1R6R)-6-Hydroxy-2-succinylcyclohexa-24-diene-1-carboxylate;(1R6R)-2-Succinyl-6-hydroxy-24-cyclohexadiene-1-carboxylate;SHCHC M_[-0] Unique NA 240.058 144.9 2 240.058_240.4 955010.3726 468808.239 1388137.707 963317.8031 3615058.265 2554041.088 3076160.852 349257.7642 373559.2183 426257.6009 566852.8185 9602028.715 358686.3302 554777.8761 4106134.247 402983.9538 6719986.916 509550.7865 473854.1844 1846523.649 551086.507 638939.4226 496184.0439 1964093.459 1120110.41 1154494.207 429479.702 593711.3782 340734.5562 776064.061 1039509.668 589146.3969 475937.0093 534550.8916 501580.6275 643658.5988 1863279.338 427195.4211 500766.9271 766570.0934 670724.1043 629372.4153 570937.5518 564785.986 208207.5999 258616.9279 1225618.405 1634373.632 1512275.6 0 0 389109.7272 1383091.421 1273678.424 796530.5254 1339665.15 2117291.027 1066175.375 1744264.672 4297574.771 0 3102003.316 1414496.061 1019533.037 0 936596.4196 9088726.231 0 1074066.912 661510.3146 1485127.047 2697850.86 1617897.103 1487888.245 1180847.836 1079561.612 3267365.117 916278.3176 874831.0749 1236463.096 1666828.607 1945868.087 3434269.412 1191004.351 1263489.53 1162742.438 808192.4753 1813264.998 2435443.722 1207444.759 1296719.885 1335316.203 0 1371040.921 1801585.883 2341229.803 1946880.813 1038767.268 1972160.222 5590389.322 1171830.022 2303535.189 677830.5172 0 1068935.285 5948071.644 914038.3488 2103980.297 905897.9597 1155300.473 0 0 2935401.791 228620.4171 0 0 1531968.665 0 356849.7902 1515131.879 2591547.066 6784630.617 430892.5653 406059.3954 1063876.284 500863.5763 719607.5933 1282552.811 941933.6798 0 0 1239255.249 1546404.063 1935318.153 4013762.415 488569.415 1087161.108 1609048.489 682535.9807 1322352.666 0 2109135.039 5760396.556 7326637.071 2967308.459 1674612.648 794338.9862 788701.4375 754737.0005 1279179.298 329476.4762 2609853.082 2681422.747 426404.8157 526373.628 400184.6703 624148.348 502496.4397 2583662.095 1369741.24 463700.2931 439968.6445 474920.1417 347935.4483 292761.6224 1591870.71 433061.0135 2548212.336 1402046.679 563484.1755 228960.2918 529075.9579 551661.4504 12014329.89 2660142.507 1198816.125 1267046.31 533285.6072 530233.3684 2413548.064 541156.5107 1742162.71 352473.0093 384199.1038 367982.0552 257103.9128 357095.2339 2410716.82 3344252.982 1838163.587 899191.3038 240.058_240.4 - - - - - 240.058 240.4 4 240.0617_234.7 309497.8166 124446.9211 605029.8201 292358.3886 1282697.017 978087.6657 907888.5144 190803.1599 200902.5414 109540.5853 139207.4493 2136874.875 157289.5175 193494.8003 1970542.437 139336.1355 2109050.212 110351.0875 125119.3479 455016.6424 192025.4027 240167.5733 233943.4139 1156450.054 565242.4491 896012.3797 104734.4595 147628.9394 245574.0507 242893.7325 658394.966 214393.605 120178.1844 186541.327 193638.1225 192968.181 1207552.56 105258.0411 195704.5577 185829.9629 367512.5109 227087.4218 99738.89427 232851.2381 258818.5119 321008.4659 318079.8883 370592.1429 454047.3537 0 0 631790.1881 239130.1605 584214.7155 301582.3276 760217.6905 297820.3361 768028.0224 202903.133 1757287.112 0 955736.0335 224783.4207 273924.8454 174163.6224 168284.203 2249202.918 256313.4885 121897.4672 107694.2008 441310.4506 172211.7867 369279.6422 740311.3573 281704.3903 428981.903 338275.0457 168764.8388 533174.6598 102351.6109 277500.9193 367797.6818 397610.2537 97868.06792 890435.9199 313188.1281 578022.6437 266692.5916 143760.4184 127509.0696 169156.4016 173039.1498 154238.1595 317803.7862 1343300.664 1401389.447 824717.94 307445.8633 77217.61359 613816.7092 650728.6862 1313162.567 123489.3258 1251417.803 351475.8487 1653759.203 146698.1053 484506.0899 132889.5149 212243.9312 55847.61971 357705.47 1243708.689 122528.0154 206148.9784 190972.6765 186539.7901 244503.1871 102964.3376 261418.2046 878265.9588 1822093.915 53280.66547 112989.4317 295893.9038 144575.8769 187057.7054 133734.2545 189798.9836 178697.6052 0 182972.9347 720337.459 400481.3871 610898.7117 258816.9179 177239.1387 194770.0123 167351.9069 324151.9581 312397.4634 420642.8233 1780842.201 2320008.517 371281.7171 0 647841.4256 309493.1687 372433.9472 501237.1718 167103.911 755215.683 883591.4473 366626.6193 190854.3494 144688.1604 190705.4561 359252.9916 947145.5595 447668.1602 167044.5483 224089.1981 164590.2406 116894.9751 133880.2536 938715.8107 282599.9124 641480.6133 674991.1093 117910.9534 194033.904 239966.0482 150500.3542 2965097.372 979262.2482 499969.6318 521904.6417 277158.9789 145268.1634 935664.4698 195130.168 851485.4634 260695.8003 163236.3328 436154.2264 194077.9395 190776.9833 1136725.743 780148.7533 404235.8189 279694.3021 240.0617_234.7 C09775 Catalposide M-2H Unique NA 240.0617 234.7 4 240.0619_145 381451.5151 250878.9303 253381.0808 247764.5146 397341.5777 461568.8468 436765.2455 247989.9036 407983.0987 882512.318 514992.4147 1220762.425 322259.8741 342725.0839 908023.1362 484169.0143 852327.3811 463553.268 471993.2957 788795.9625 639590.3891 933294.9811 1273405.309 1419640.073 1064407.335 1160011.358 549429.8014 946696.6162 698461.828 1868187.181 1363147.555 1554313.739 1120363.133 2245799.687 1773612.517 1248978.188 1536903.895 1290311.425 1054652.954 1763243.515 1610473.857 2793568.686 1861927.577 2288926.61 200729.1861 292843.145 1000502.486 979397.7037 2185170.88 0 0 0 125715.2961 129130.2916 361028.7697 598872.6267 527957.4115 363033.4971 559341.4792 1182983.104 464660.4748 1112140.231 896082.5979 470964.4164 544265.725 526737.0401 1625981.85 1514509.73 741283.3626 2001856.237 1159959.603 1433123.068 375430.2529 380886.9329 1163527.931 2351111.274 1224192.263 810600.3788 1688305.713 1559200.328 2370148.91 1853181.269 1067711.871 1996778.564 819763.3864 1504116.916 676624.5166 1479029.319 1551485.725 1994047.669 1409795.26 1411971.406 1139486.929 1356385.14 270185.4087 304152.1502 466682.8944 314774.3789 16571.69962 0 0 27995.99206 1009346.285 1370755.888 1342013.402 2234375.594 1487099.324 2150728.074 1318626.907 1490066.587 1086793.126 303705.1913 1171748.65 512041.8129 355363.501 1706396.571 1004869.301 813901.6525 640297.0232 630470.0025 165749.7335 295714.6303 1827885.176 1770515.771 827474.4348 1036127.989 1514728.868 1381732.622 2280568.65 600908.3938 1748976.942 1510137.719 1382303.101 2187331.196 1638439.506 802700.789 1342197.958 1126845.038 1699174.003 1463280.68 464036.8114 629954.505 154032.3219 307765.4343 805315.0476 0 304188.8069 364611.5338 385928.7412 463260.3865 411397.3848 559116.7714 693595.0963 350147.3308 514783.472 639413.2806 878603.9234 642969.1668 846921.0115 581931.9089 613320.5284 929731.7169 1235741.329 1313850.672 1280385.637 1366055.331 667248.8001 844706.3317 873712.403 1495472.874 845487.1639 1867858.797 754515.6822 1541490.779 1493254.711 2850189.967 902168.2 550510.5514 2464357.151 1274038.328 1102277.877 951199.7272 1607372.192 2413343.244 1157909.56 518772.2639 623477.6163 763122.947 662986.9607 1232693.575 1578563.592 240.0619_145 C05817 (1R6R)-6-Hydroxy-2-succinylcyclohexa-24-diene-1-carboxylate;(1R6R)-2-Succinyl-6-hydroxy-24-cyclohexadiene-1-carboxylate;SHCHC M_[-0] Unique NA 240.0619 145 2 240.0946_48.4 1761588.64 1088396.942 2022244.467 1651800.999 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 1154277.952 0 0 0 0 0 0 0 0 0 0 0 0 1606008.455 1647196.098 945575.3367 679268.7376 1899605.357 1544190.745 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 1083721.514 1323690.475 501481.2948 762882.0766 1215505.455 1393978.909 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 784485.524 0 0 0 0 0 0 0 0 0 0 0 0 0 1103924.648 1095612.674 718153.987 681314.7987 1382441.199 1377118.813 0 0 0 0 470364.64 0 0 0 0 0 256770.8503 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1271410.571 1261120.775 725028.3092 2677523.259 240.0946_48.4 - - - - - 240.0946 48.4 4 240.1673_94.3 427062.5263 1035614.475 810139.5337 825172.1361 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 761848.1079 793901.4515 1067463.455 536086.0314 623151.6778 640546.164 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 581541.4244 595251.1962 452496.04 686142.8638 672238.6934 647330.6866 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 593024.7778 586706.4545 684716.3173 542337.2109 546359.4447 520824.3411 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 524139.3762 494370.8816 567812.1748 475021.4827 240.1673_94.3 - - - - - 240.1673 94.3 4 240.2038_216.4 1334379.862 1184791.471 1283174.859 1196459.707 423529.5954 461719.5419 940306.7187 242305.7001 440309.1641 261608.4799 275001.31 285238.742 433419.0937 237884.082 268233.0625 241739.039 251746.9763 291747.6543 319606.3406 316724.4287 262815.3266 265819.0614 293108.6255 721716.4122 465093.0523 438295.3944 277903.5257 288632.2485 308206.6688 379453.387 275672.5666 571761.0144 272258.1409 294607.4165 543211.9982 372824.8052 664164.6203 347038.0314 328026.8883 362600.2939 352468.3803 427469.4593 350771.4731 454385.5562 750879.7727 773628.0491 1361188.287 1230868.221 1176626.259 807251.3271 1113205.986 1108562.6 580645.302 551739.5222 724502.7039 401790.7497 324449.9466 300486.3478 325427.2176 366629.9279 373629.1042 408192.0176 597305.2194 476775.7619 270676.2513 318815.3337 1913457.092 1103311.473 305289.2812 323590.3541 328744.1027 308766.6659 587311.4259 577741.7191 262973.8586 303628.4597 345950.5433 375551.2926 271612.6045 355934.5039 315893.0365 557083.5865 361429.8692 499965.7275 310495.3666 325013.281 284969.9105 343566.8395 314148.7933 295475.9704 291072.6999 462746.9588 551538.4219 568664.6128 1281250.29 1358625.35 790373.181 1088144.222 1408995.123 1158615.484 313030.3254 344917.5532 546089.6144 362733.6798 298322.5653 326470.1519 361279.1006 329932.5168 316824.2554 531235.1401 279002.0575 299226.6297 329911.8781 286652.2823 261514.3554 612772.331 364664.7435 338472 348961.8395 363949.5679 375598.7636 360401.9562 387805.2039 291553.9716 294855.265 336696.1751 317788.4412 1189632.298 337654.0796 332165.9822 268129.9535 488438.1202 436282.7995 323198.0219 746738.5296 663005.1127 522527.4068 675070.6716 339294.407 418742.6033 379327.1882 380583.4564 1411312.938 1498717.798 1152929.525 913211.7645 1040646.4 1063555.576 362986.7928 364707.6107 326340.2928 319725.5244 378889.0567 351198.191 371704.6806 347322.2756 372671.9678 485317.1041 764762.5447 333834.6929 331884.7403 304067.466 485569.3062 1469391.781 311313.0472 537614.281 336625.2167 392933.9444 394036.8672 311828.5236 232958.782 731456.7995 352078.4378 386562.7663 228331.489 231860.7803 223675.9001 1183493.35 241086.763 310736.0581 363417.3818 203917.0974 263704.0609 793950.6295 851218.3403 199812.3548 244405.0657 1020303.226 1073395.455 886426.9809 1247215.896 240.2038_216.4 - - - - - 240.2038 216.4 4 240.7919_31.2 0 2810394.511 508068.0156 609267.352 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2270466.499 1341242.938 3190258.027 2695394.181 1529819.386 1247057.402 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 1499313.581 1048635.714 2747586.825 3267486.118 1487009.893 1191398.318 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 787196.9457 1763026.746 2648463.275 2196908.619 1137841.841 1108724.386 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 1046704.261 0 0 0 0 1292278.286 829522.804 2671124.802 0 240.7919_31.2 - - - - - 240.7919 31.2 4 240.8696_102.8 6258518.136 3532456.059 3946479.444 3489734.465 2915568.318 2815270.891 3542669.6 3753260.076 3328795.415 2900503.62 2664363.389 2797449.809 3130607.488 3252703.514 3473936.302 3136746.528 3528487.18 3928557.845 3607296.2 3885039.962 3557115.879 3766833.893 4265689.311 4568232.478 3892790.623 3601384.896 4294750.51 3564026.471 3631942.277 3980159.157 4272186.641 4280620.705 4151695.757 4033605.126 3816455.87 3427233.657 3793994.875 3720865.891 4133583.724 3961953.281 4009586.892 3685623.049 3514466.924 3582591.226 2986670.653 3126561.65 3719913.328 4013110.902 3523458.547 3760251.229 3672690.891 3125631.721 4139579.89 4087268.443 2815804.002 3207815.575 3039596.778 3216492.459 2902534.44 2793632.439 4282160.584 4339670.374 4195499.216 4098459.028 5516350.186 3395756.235 4715942.111 3122361.722 4135147.977 4187464.491 4085474.237 3944037.855 4133960.196 2926098.592 2740494.826 3853972.083 3968597.781 3649544.356 3757595.655 2688779.136 2858495.593 3698212.989 3801067.812 3725964.511 3699906.658 3525324.67 3670115.321 3580461.565 3686318.909 2462325.453 2705651.284 3473322.569 3290094.899 3520321.268 1157343.124 2642296.991 3153451.245 3725147.209 3680642.213 3558160.937 4042767.871 4060925.973 3762023.232 4094175.554 4003812.526 4044842.589 4053564.539 4350995.722 4107299.712 3576372.74 3449936.879 3600299.703 3755041.913 3656169.815 3825387.301 3753179.883 3932109.691 3962749.092 3835633.934 3933489.001 4095216.557 4260534.309 3943540.781 3941158.441 3773420.759 3800214.126 3925506.954 3807715.371 4038828.245 3646761.279 3781755.306 3724869.122 3652416.412 3760931.023 3850903.003 3598104.544 3727990.214 3933197.49 3572210.261 3930469.938 3463154.628 0 2732427.92 3884823.828 3229083.103 3922727.301 3816040.581 2797074.172 4040762.025 3258476.031 2934554.985 4287204.367 4303893.164 4178579.597 3046672.099 4269584.074 4239131.473 3035799.141 4083036.661 4131798.624 3976201.172 4034103.277 3132238.407 3829576.16 2549303.057 4104702.446 4059473.062 3080775.618 3136862.068 3619509.102 2624745.997 3603158.753 2947982.031 3704859.357 2742214.048 1725756.758 3653168.681 3679073.358 4683516.905 2749822.888 3631656.737 2745594.815 2603965.386 3725008.716 3768440.028 3557298.117 1789332.019 3758540.152 2950795.787 2993529.576 1975405.063 240.8696_102.8 - - - - - 240.8696 102.8 4 240.8806_141.4 1422188.77 1058516.239 0 0 588107.3673 849244.0664 676468.243 1567208.123 1734505.779 2481079.24 2528469.982 0 2273783.358 2532583.202 2083302.503 2655169.95 2317281.084 2202936.301 2635047.111 2449283.057 2569417.779 2976995.017 2081403.838 1919779.682 2654907.607 2777205.397 2111394.824 2233392.25 2486550.437 483936.1646 2267713.967 2555546.514 2480706.002 2685819.489 2462932.85 640568.9788 2272586.336 2142202.15 1365746.22 1584345.694 1607247.222 2062426.535 2051219.896 1904031.455 613183.5281 1689567.38 0 0 748100.9057 228021.329 159776.8939 264193.7533 320300.3194 450936.6374 978129.7886 749396.6484 1276163.235 1418769.09 1547300.176 1555106.369 1467592.439 1455686.142 1640542.656 1345940.326 1313980.537 1194547.428 1582110.446 1625995.442 1763165.389 1795455.022 1665321.22 1790636.021 1338965.407 1361155.908 2616902.99 1998107.895 1969346.72 1843862.347 2057403.465 4251521.217 2895689.262 2167940.72 2046336.348 2030184.246 2708604.444 2000120.437 3362490.981 3650518.452 2469040.719 2823357.743 1586557.443 3140829.016 1793914.306 1837647.711 651323.3864 170005.4526 176287.3594 861573.2386 244369.1801 254032.5196 365144.131 346818.3677 942020.3645 1029283.092 1380627.028 1549233.35 1366069.461 1671446.933 1789409.207 1810242.058 1428725.974 1783720.005 2219621.76 2072672.42 1716279.248 2379354.182 1687192.902 1808060.489 1824690.011 1853550.855 912206.2145 895886.7116 1293125.882 1865298.328 1933154.288 2781753.309 1726599.161 2245679.154 2244775.673 3513729.777 2070127.688 2703200.985 2747443.896 1619878.367 2970018.842 1855268.134 3197301.265 1229291.3 2094991.143 1834410.556 1855653.073 1812104.75 311517.2656 330935.8428 266222.876 760556.4146 742530.1732 982703.1261 1894514.832 941146.224 1131214.822 1192270.199 861161.4824 1395816.682 1318368.905 1998302.947 1141448.709 4462940.771 1656874.315 2647824.411 2181483.01 1830520.56 3644326.642 2661428.031 1824848.264 1911066.401 2587083.194 1641033.263 1583475.79 2277805.121 1879042.273 1109163.709 1105958.022 999995.1663 1171021.552 1509357.692 1141838.448 990466.9206 1242910.577 879902.0723 1064942.367 726421.9801 1762690.54 2736935.12 3699249.28 1468254.616 1129418.327 909002.2828 765060.1886 648913.6001 2500000.594 240.8806_141.4 - - - - - 240.8806 141.4 4 240.9195_53.3 0 0 0 0 384683.1399 525414.1438 0 495346.0514 474097.8776 227733.2629 396394.6992 335711.6713 275839.9322 236571.1334 417104.6605 375286.6885 370655.7824 309654.2805 312073.1296 325094.8342 750910.6821 372150.2802 206920.7685 578935.0444 435516.4303 363971.7977 316198.7926 509404.1343 419190.8813 598425.6558 226135.8869 350716.3729 466257.7199 457672.9025 481142.2817 469819.1055 456748.0332 279494.1845 341225.6739 163866.7029 307763.2869 669753.8296 577651.827 549115.8623 521377.3774 229062.741 0 0 0 0 0 0 399449.8917 402291.5292 300433.5889 315716.0369 396953.0568 416516.5707 386061.2249 352670.3162 1126904.181 315056.1015 304004.5086 340995.8314 386663.4006 721967.1475 390385.1277 253176.6619 0 483555.0588 349057.4373 0 334286.3997 0 441655.5648 296965.8992 341500.9216 351140.8249 442797.0653 387473.7923 327608.3935 315247.8146 662644.9358 365304.2443 508501.2865 478859.1414 354212.6235 357557.9468 0 239988.1351 422982.8497 331529.3828 751770.8092 664725.6901 0 200234.1775 0 0 0 0 332578.4862 228866.25 681263.0905 339738.2673 341663.2622 249506.8056 201372.5628 317692.1094 459312.1235 319593.1121 355811.1307 392649.9461 728545.2371 425514.3126 347877.6028 298700.0766 386509.0814 558983.3701 282471.2643 555368.8033 334112.484 172667.8347 246605.2554 380263.6259 307484.9508 682674.1285 415325.1481 415247.9234 621206.2507 343683.8507 697346.4504 287313.5541 287267.0693 322197.3845 450852.6428 328676.3886 427579.699 438326.4934 767500.6097 262682.6173 827728.7683 763507.4169 266205.714 0 0 0 0 0 260377.7488 0 752014.5661 241251.7018 227797.1178 168684.5317 405166.781 312769.9604 458509.3657 543697.3551 231255.8435 152196.7159 712835.5336 470712.5968 829373.13 504653.5658 339246.8582 548447.8089 535470.9526 0 0 656369.3667 484805.5628 259414.3878 239591.7958 609104.5395 567599.8316 641643.3835 558044.1491 316758.3651 499527.0285 605434.0552 336014.8555 509172.7791 403096.6279 443713.3609 421096.6832 675733.1482 625684.1174 305150.3171 0 0 224348.5566 240.9195_53.3 C14430 Dichlorvos;22-Dichloroethenyl dimethyl phosphate;DDVP M+Na-2H Unique InChIKey=OEBRKCOSUFCWJD-UHFFFAOYSA-N 240.9195 53.3 4 240.9274_29.6 59343982.98 39204986.89 47859929.44 49042187.1 61059601.74 67639138.41 59077451.21 57153573.92 55924077.69 55413775.86 54425467.08 48347147.14 39154231.91 60089109.15 50178784.53 40708908.5 37881013.54 50485611.96 49708924.42 57563452.66 55810032.22 57083403.35 60364790.12 70436349.99 71371876.73 57158911.38 55295782.78 51963246.51 53412083.14 53816822.79 55263757.38 55677357.29 53636017.28 53935817.6 55241880.68 51966375.76 51787069.5 59787593.03 64333841.18 53181660.87 62392895.87 57752088 48042923.38 54521745.47 59568989.02 61583105.94 53538184.47 48572944.41 31722697.71 39086936.41 48624135.81 49068235.7 74223106.31 74238501.5 68890238.04 52126008.86 56877286.51 59013818.97 64063906.55 52658330.37 62509993.07 63670725.23 69927990.68 67287364.24 56726606.39 57402389.49 50919933.49 54078390.64 52175527.1 56579576.74 53821896.12 56305425.49 63374025.38 58251697.93 52682782.28 47015688.23 49483105.19 51171702.9 52426973.59 52701438.73 51704579.6 53207309.29 49293458.8 51047190.85 52962606.97 38766702.77 54531269.45 54033678.73 58306786.03 50490639.1 55404843.03 49640222.66 54582367.7 56082329.73 45680062.99 45769378.51 32622072.4 37636133.4 50845296.13 51303827.42 72760381.44 71588839.74 59092423.14 65783928.18 49474964.02 60099912.16 57962249.07 60743093.15 59751985.79 52091679.27 44425344.62 51727324.14 54961512.59 46960813.73 52578549.41 51239807.05 59411180.11 53116674.76 53840889.88 58891984.54 73435265.44 72058924.57 58399323.76 56729990.82 35145638.71 43605160.56 61187107.83 51572299.77 46517248.21 34943025.96 54846298.64 49914146.07 45520478.31 55247269.42 50717256.03 59925431.41 53770328.99 55383473.4 56659640.95 57004752.66 59398320.09 57087365.94 51821255.08 52202098.66 39586699.32 39431352 50119335.25 50428568.37 72102120.2 68673852.94 54431535.04 68704396.75 64000517.72 66013562.71 55808804.62 60023111.4 56712037.81 52959407.17 53140635.16 54217446.63 60071357.39 52428532.45 53984678.52 55136544.86 57992695.31 50307380.7 50926996.75 65722985.38 70063178.44 51602592.14 38699509.71 54902948.91 54452420.35 48364763.65 49974885.61 46544995.97 49458050.76 54810854.96 32577362.36 48899185.28 58262176.05 52562382.55 54924085.43 58724151.5 56347493.49 58384791.48 57677572.58 50357294.66 51374647.79 39197066.85 51291983.46 240.9274_29.6 - - - - - 240.9274 29.6 4 240.9348_27.4 1212904.674 2191682.274 1095268.658 1955282.046 3344533.691 2151127.236 1922473.911 2320822.291 1580103.404 1856733.369 2474741.187 1477958.756 2717291.97 4697210.661 4691451.198 2380122.006 3552142.392 1617155.369 3025502.578 1570244.79 4902893.45 2164896.157 4046765.697 1946989.321 1947446.203 2195133.565 1248949.975 5120570.321 4573382.362 2048443.162 1963455.981 1870512.645 1534835.469 2590680.646 2647779.709 1381630.833 2191982.293 1555774.097 2545716.082 1844686.287 2061087.238 2044031.199 2333537.031 1711078.566 1557319.579 2180454.839 1264108.124 1001322.617 1402088.516 2326318.018 1832358.962 1648412.417 1706786.014 4254939.109 3240491.988 2826132.656 2472207.883 1716526.376 6059078.684 2794294.735 2091475.053 2002259.412 3384425.019 2396005 4068839.538 2107110.679 1577091.143 1282493.622 1608354.776 3275563.892 2975420.315 2429098.482 2790641.385 1738625.206 1170792.165 1281223.775 1468143.984 1460965.857 2042067.211 2194161.866 2642094.047 1732442.638 2646809.624 4680843.254 2928605.817 2358381.338 1568279.674 1459046.483 2895756.78 2019155.044 2418272.402 2747264.046 1390876.651 1745010.631 1213739.343 1440020.365 2290398.174 1285399.933 1039010.163 1122041.984 2999292.772 2534924.493 2326721.985 2560793.822 2992028.896 3229187.013 1546023.336 2232537.569 2113449.699 3784129.714 1317531.235 3682626.071 2911670.344 3292994.356 1411990.445 3821424.795 1490353.053 1226913.252 3674760.202 3105315.95 2444479.771 3276742.506 3529634.326 3007047.61 2162371.959 1590692.341 1823774.722 3562259.538 1945322.314 2643644.193 1690548.856 1755817.949 2079145.915 2433871.525 2623965.764 1728190.131 2667940.414 3273451.196 4893112.783 1508407.28 1519403.644 1701288.767 995031.2551 1249807.333 1456550.057 1478519.498 1285919.071 1348139.781 1806452.66 2034369.701 2223518.112 2206290.475 3492502.331 3295061.181 1788733.007 4265823.694 2749615.685 1491341.864 2906561.781 1573054.816 3753747.959 2141022.01 2824253.252 1837265.434 2263319.436 1420940.71 2418527.879 1860905.918 1969318.339 2494075.864 2297092.21 2468038.933 1423066.819 2614338.264 2419543.936 2220036.567 1464869.896 1655970.151 1221381.976 1838077.698 5110834.686 3610196.515 3360377.058 3766788.26 2273376.863 4101952.771 2017785.054 1012919.122 1228898.428 2667256 2745241.191 240.9348_27.4 C11000 Dichloran;Dicloran;26-Dichloro-4-nitroaniline;DCNA M+Cl Unique NA 240.9348 27.4 4 240.9364_160.9 761840.2871 467149.8152 398290.2191 343375.1663 0 0 0 175388.5146 0 0 0 222358.9666 282494.6424 0 0 0 0 384016.2666 347299.5486 0 0 0 0 0 0 0 178376.8221 0 0 0 0 0 194584.7349 0 0 0 0 243121.9978 0 191378.9015 0 0 0 0 0 0 0 0 0 0 0 0 308210.9977 0 123730.4839 0 0 0 0 0 0 0 417998.0129 0 308777.492 579238.7345 0 0 373064.4534 392135.215 531273.468 360146.9264 520269.2248 533387.7212 401522.3398 189411.5728 365148.4452 208288.9946 102032.5551 0 188213.0394 269677.0726 308836.1008 0 383341.8083 124562.6254 0 236325.5215 445772.7075 151216.8161 346157.2737 432735.1884 413530.5628 0 345656.3242 222883.6361 364344.3944 245513.1965 0 136686.1557 437998.6887 566396.7145 222521.6864 510830.8386 307602.9671 232451.2451 421839.1374 355075.0803 410585.3577 156188.6043 385536.5321 459991.8755 173746.158 200220.4356 386979.293 319742.2999 324344.9029 333536.6465 294077.3461 150531.2052 584759.3959 0 0 446108.0119 149654.9186 315711.591 551247.7252 478719.4432 272917.6108 112987.0773 262991.7236 382901.378 237473.8084 528705.7228 431645.4356 0 546303.6641 439895.3283 435399.5511 356951.6136 0 0 164874.0178 139181.2648 203718.239 314503.1217 0 126473.448 473596.3807 523871.0172 331116.5555 536668.4504 419066.0704 535241.3729 449934.5881 498241.8571 205928.4385 258453.0433 500894.1313 552643.889 519677.4605 266764.7749 188043.2201 506554.8828 459640.3975 560756.0044 0 330383.2816 0 184493.1586 123289.2955 285934.5572 0 305475.2631 226842.6782 353996.5452 0 327199.2909 249375.6852 232475.4447 0 256206.6338 0 380576.0658 113312.047 410674.5894 0 0 280886.5658 0 232075.2418 240.9364_160.9 C11000 Dichloran;Dicloran;26-Dichloro-4-nitroaniline;DCNA M+Cl Unique NA 240.9364 160.9 4 240.944_262.3 1893359.859 0 0 0 2316877.25 874790.6898 4106838.729 3354370.56 4708745.598 6375304.394 4192475.643 4118922.78 4843550.534 4302687.29 4952565.975 4651276.379 4281129.918 4948098.559 3379593.929 4022232.211 5193469.661 4190114.813 4258991.418 4426141.295 2441457.189 2780788.511 4510649.511 4555490.267 4332798.129 3577486.7 4360245.336 4600408.007 4763592.243 4647641.965 4304867.307 3304189.513 3936680.966 5047217.072 8590207.657 4684656.453 7140705.802 6060853.766 3345803.473 6668261.604 3034294.21 4069836.084 2576902.865 0 748803.1358 310973.4891 661500.575 787879.5925 1277250.098 1481379.354 2488733.817 3648270.664 5048305.888 3319415.199 2907007.513 2765246.499 2470965.164 2897631.142 3136511.385 5936695.58 8622052.436 4590485.877 3355621.406 3625031.178 5205552.188 5243455.417 4657259.406 5013360.431 2783225.766 2746771.519 4853041.145 5126139.234 5050516.237 3981176.601 3939257.39 4794475.335 4304491.516 4811534.723 4343596.054 5950617.403 4320095.318 6555814.197 4634939.797 7623171.711 4199424.718 4029719.52 5277240.294 4504061.744 2483089.061 2231264.113 2382562.945 1287867.772 863325.1822 1230469.608 1556839.111 1044716.542 782571.2199 1092226.976 2827844.992 3439117.97 4515467.92 3129398.833 6997007.484 3706566.65 3617139.266 4304170.699 5264698.395 3378128.444 4252873.34 5809853.351 3633810.205 4912908.472 4789914.129 3886039.185 2933491.334 3271613.841 1631203.506 2046264.336 4216295.901 5943519.454 7628186.66 5438141.801 4729732.662 4872098.935 5393489.22 6336265.037 6546201.173 4361171.663 4312574.389 2815039.788 7615114.321 4177776.822 2183405.908 2596517.535 6030043.756 5894256.31 1381515.478 1762132.314 1703460.474 1950825.673 1784264.833 1589311.091 1353049.971 849799.4093 1513880.39 1208782.094 2312502.476 2250407.422 4401831.736 3571421.647 5579122.546 3893748.069 6086955.695 5257715.772 2013886.922 5625388.297 5770869.767 4291132.075 5016693.336 4945824.838 2382374.221 4683926.994 2318760.697 1758305.497 5711080.482 6863290.552 4762933.483 5468365.573 4072930.4 5636267.509 5302130.704 6083892.464 3279425.91 3873579.902 6507221.91 5290717.369 4231567.901 6495616.255 5314191.604 5465239.712 3645096.063 1463633.532 3138237.807 1638460.16 1672049.646 1392970.647 1205867.46 240.944_262.3 - - - - - 240.944 262.3 4 240.9442_106.9 36548569.08 15077395.73 10930021.75 15578048.27 13847706.85 16119385.81 17341213.47 12569577.52 8239119.092 11121456.45 10920504.61 7606397.761 10699802.71 7643083.617 11111150.96 10104810.78 7799082.82 8176511.081 4226104.487 4410286.071 4771289.868 14451530.97 16561857.34 4321597.002 11139435.32 10929560.22 8302947.578 4350342.897 14738203.47 11816671.48 7991748.432 11697772.23 8047138.9 8330557.431 12148724.46 12195052.68 8410361.181 12455898.84 15975288.25 11182675.12 11507541.4 13964470.15 18810973.41 14007505.99 7772788.31 15451028.81 14133912.12 15219696.5 12840304.63 12213164.87 10820640.42 10649595.8 15120252.51 15223899.29 10215524.29 9845003.705 10018165.41 6003515.613 9209232.151 8930813.772 10296536.19 13868349.15 9213502.107 42045507.72 25102566.8 15867982.68 13960944.07 7066863.499 11564146.71 12011052.83 6377121.963 6680593.876 17685296.98 7415726.642 10424756.73 13772249.99 5957929.048 10850090.33 14586079.96 9464542.731 6230688.421 9737436.135 13520804.23 6365120.849 15042040.42 13605846.96 15269762.3 14355170.27 6750723.743 13813858.65 6748536.219 6743178.402 1998604.777 10690937.54 12561887.13 9391939.381 14178869.5 12075282.08 7012229.084 11579763.74 18326107.14 19006111.3 13702054.91 16031607.79 14006141.12 15753285.79 15986156.65 15417579.78 15771387.26 13823528.52 12943665.96 16488389.07 11475012.26 12816129.79 16886478.73 0 16726815.54 15848531.92 16209633 15798153.73 21295984.99 22149674.77 16545386.36 17501496.8 14400587.52 13295975.88 17189266.69 15387334.21 12324285.91 12977952.29 14973188.42 16051719.43 15890446.97 18172886.42 14318542.75 18453220.86 17412523.88 17644441.54 16062734.26 17573847.38 0 17329898.46 13829129.22 14262422.39 0 6421233.139 4577813.511 5790374.505 9333371.766 9237142.06 6734751.413 0 4027791.028 5897238.935 7462251.103 0 7458078.263 7407021.781 7545696.542 7203229.296 6844274.787 6207992.429 6864880.604 7629031.305 7889348.183 6683748.795 7406463.775 9365394.399 6714429.227 20046465.04 20059676.23 21918260.7 25518577.91 22159139.32 21026295.52 20743514.28 22482612.07 24794235.62 13784645.36 23059099.01 23349777.97 24019947.4 22067954.39 22075517.14 21799501.4 23967371.97 24923623.33 12649287.79 2884265.161 18044879.8 8029455.832 240.9442_106.9 - - - - - 240.9442 106.9 4 240.9726_26.4 1929986.218 3031407.598 723492.1409 494045.5826 0 0 0 0 1851298.905 0 0 0 635745.418 0 0 0 1170918.694 0 0 0 0 0 0 266423.5257 0 0 617967.3785 688224.7925 0 0 0 0 2673423.545 1202465.156 0 816629.0367 0 0 0 0 0 435467.1872 0 0 0 0 1028630.348 1699123.029 2509289.771 3883335.609 1977609.213 1970097.812 382008.9931 1155394.598 227996.0211 1531261.002 1259678.895 0 892095.9263 711795.5854 0 0 1476651.285 0 0 0 4320661.652 0 689117.016 416130.6417 1651995.359 278829.5825 508059.8549 0 386131.6932 387454.6492 1082197.569 0 587719.0148 0 897189.6281 0 0 267526.4736 0 405170.3586 360696.3174 1539446.729 0 253156.6967 762764.7219 527451.3199 575245.7678 954804.311 1275803.203 1948085.961 3727372.857 4379691.311 2123592.886 3052419.88 685654.3679 265112.809 1748259.843 725456.623 886924.6368 0 602778.829 0 506466.7928 1109074.944 1164174.378 0 791304.1581 1809898.286 558093.6046 0 617487.6866 565295.72 0 274443.0438 460940.441 0 0 401978.4046 844102.533 975713.8766 0 777155.7812 1593886.238 1711422.161 272367.5584 819987.2331 1142648.101 276140.5402 733134.6796 535137.0649 0 0 484003.2647 0 946852.9841 780624.3395 1287739.837 1112857.274 3855915.027 2714463.296 1683660.182 1570514.335 1246987.248 1543792.345 302618.495 0 1565549.849 0 1237642.274 478595.315 1795283.33 486145.4512 1099777.401 585416.9643 638803.6609 419535.3884 144945.0804 0 1815341.688 2333428.361 0 0 0 0 654019.4858 2122495.292 912587.7281 515340.8213 132592.4607 0 116762.1071 633633.0183 0 403217.0555 1813487.268 0 401987.998 0 0 0 406586.6233 2198270.927 1251225.593 3088952.285 3021584.566 240.9726_26.4 - - - - - 240.9726 26.4 4 240.9804_29.2 0 0 0 570404.3491 3561602.461 2907773.139 278864.7006 1967732.683 2783178.306 3246634.027 3138724.844 3054969.389 10174834.98 2819241.156 2418113.977 3319807.582 2941601.361 711473.5432 1996319.175 1315867.208 2219678.604 3990760.464 1514263.942 758362.0867 3366709.925 3599094.344 2869925.53 2649981.061 2431354.614 2406544.634 2450309.237 2605361.184 3471179.309 1713837.328 3911266.043 2903639.369 4110063.581 2938107.896 1223396.184 2640158.144 1742239.21 4410646.004 3583232.382 3215198.362 4654616.325 3740868.242 0 0 2148447.124 0 0 1698603.593 2880869.801 2797044.92 2454279.618 3152156.507 1450120.6 1931017.299 2366016.205 2598320.818 2029558.187 1476632.484 2037894.401 1770157.334 1634231.196 1546628.603 2201226.588 1799295.028 1444494.57 2187523.728 2378778.427 1544059.152 2916714.566 3259127.541 1811179.234 2357098.271 2776699.587 3242847.32 1697573.966 2133240.284 2171006.864 2983232.566 2234723.385 6291019.837 1685865.43 11178286.2 1976171.875 1774086.986 2379517.688 2687230.878 1738977.526 2990710.209 2957365.023 2766804.102 0 0 5980470.066 0 0 0 1803330.983 770535.9226 3074414.794 2318564.447 6800389.126 1641627.883 1898197.555 1333928.194 1876893.057 1492202.237 5678058.855 2094357.899 3494769.118 1545637.344 1370552.277 1218353.52 2811921.853 1574009.727 2470673.13 1970729.326 2214730.079 1975081.256 2152948.112 2869215.136 5084407.158 3162929.278 1575288.404 2317667.907 6537478.439 7477769.172 3212367.66 1927245.335 2851451.313 2544669.41 5798500.461 2166519.802 2329334.3 2534340.945 2124728.345 2412500.066 2056213.349 2131686.705 0 0 2019312.464 2467402.27 0 0 1296030.975 1806463.688 2627560.118 1094470.032 875191.9361 1734712.687 1627673.978 3794988.752 1499988.989 2727486.3 1516084.208 3419911.373 4093589.369 4398116.624 4377526.546 3317901.455 3153175.683 2843692.703 797038.443 2131921.518 2241725.195 3028697.56 2854384.443 2925634.766 3367712.562 3457548.847 5657632.484 7166011.855 2492245.063 1679440.96 6150705.872 2944678.785 4058822.479 4792629.57 1216507.058 354017.8368 2975800.423 1654278.277 1784151.448 0 0 0 0 240.9804_29.2 - - - - - 240.9804 29.2 4 241.0105_20.8 0 0 0 0 1676819.522 1732711.369 398466.3049 501790.8832 1985059.818 844815.9687 1312191.522 4466526.172 2517980.526 2178965.993 795332.2116 1285516.974 1209969.934 173355.8527 931953.7086 641095.0354 3080180.515 1080439.808 1593597.886 2259228.71 1567620.493 1363971.282 849980.5743 3227501.051 1331967.138 2452318.489 1862441.904 1355722.022 1965687.086 1561260.809 806228.7088 3958169.955 5203405.708 1864970.489 522796.997 1548713.22 992177.2362 2991317.305 814715.2732 1305099.855 1384050.907 1545323.671 0 0 0 1213385.463 0 0 506610.178 497650.7903 1035833.347 884314.5234 897549.8784 1159662.848 1365541.062 2551350.797 990994.7897 1480984.273 2350655.851 1222741.066 857976.9951 579162.1984 407766.4106 1999430.124 1647008.257 2819620.927 758181.8103 2228691.312 548795.089 487886.4853 5185877.333 1275141.436 1301581.347 992796.9056 1426360.184 3055232.804 1504887.072 2363867.483 2321304.253 4354667.819 658349.1682 2842450.78 1790324.333 1431701.19 1477065.816 2318044.213 1289410.614 3774225.436 1266171.643 1359768.465 0 0 0 0 0 795435.7658 598507.7287 583040.8206 1960085.039 1208086.159 2713776.58 801391.2399 1326833.488 1154862.26 1261297.008 6459876.664 2152004.748 757838.8072 3029591.75 1261112.343 1482517.253 973103.4142 1159709.576 1728409.966 1140015.255 1697474.192 623848.0616 578203.9453 1076910.1 1650810.498 3522253.197 1418509.323 1145492.914 1644917.83 3996823.262 1335122.245 2319106.475 1628374.901 2883077.331 1106987.145 3121952.089 1254879.054 1357949.36 1130935.306 1002390.246 1425718.144 1253023.586 1235917.85 0 0 0 0 0 0 414009.2119 370187.776 1937943.262 592715.9112 1361509.743 1236335.108 1985812.931 1910309.24 1362132.148 1429242.137 985558.3424 1986956.715 2222887.682 2758055.331 2424237.465 1351363.819 1108251.801 1931556.134 761473.544 353184.3482 346240.7593 2230528.391 2015285.908 1000793.957 697314.1334 1991079.014 1805673.01 6307368.139 1851519.213 1312479.072 3032006.304 2690849.187 1991481.174 2901541.224 1105154.067 1856675.823 2375511.176 1010722.233 991350.3513 0 0 274113.6821 1043371.232 241.0105_20.8 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 241.0105 20.8 3;3 241.018_28.2 1721408.503 1992540.525 795934.1642 3382947.488 2416835.471 2483474.345 1832149.267 3293091.274 2581145.76 2846384.906 2266140.452 2811574.934 3182460.036 2261247.976 3069490.208 1837682.518 2821071.912 2412024.541 3263088.478 1921704.2 2956899.113 2350282.92 2516274.646 2746098.871 3172781.538 2900063.956 2755786.239 4077330.041 3099660.534 2101650.009 1805961.776 2697345.734 2696659.58 2345645.321 2741768.693 3112959.853 3115786.359 3660168.578 3458017.09 2441317.982 2564727.185 3146329.276 2334090.561 3119386.367 2626008.185 1577056.404 473349.4254 2100005.081 0 2445805.646 3666872.969 3746282.859 2489686.38 2326376.94 1584483.392 2800519.012 3249502.148 1857742.814 2459640.746 2725217.281 3310103.689 2489180.626 2194680.943 1546629.067 1835640.146 3043438.554 2122273.672 2112699.36 2124931.776 3585157.395 2023788.297 3608252.369 2396684.385 3188051.471 3043038.412 2214110.824 3270255.857 2948706.094 3075441.126 2597241.443 3830754.242 2286543.792 2694861.586 3077601.947 3247461.341 2306659.589 2071323.112 2838863.137 1649797.115 2421525.919 2441210.795 2884233.318 2822877.241 1831432.023 3316684.987 3528399.981 1524987.959 1579490.765 1823877.16 1914404.774 3392301.733 1554040.629 2177136.624 3023215.219 0 1942540.809 2549301.798 3204034.048 1708443.586 3929735.898 1350326.465 3306332.478 2068598.188 2531822.961 2327922.399 3158838.087 5001676.632 2367800.451 0 2267298.863 3372180.284 3070433.82 2712508.044 2488550.698 3978926.962 2895940.51 2346038.7 1949274.46 2545056.34 0 2871914.42 2983844.417 2576801.606 2428341.125 3755791.005 2483052.397 3203023.435 3175167.969 2669754.692 2473470.301 2128950.166 1703747.769 1743545.431 1671032.526 2083855.619 1875854.591 2825988.52 235630.395 3208843.32 4614884.137 2152120.291 2044258.15 2790043.58 3336857.456 2398763.541 2532227.74 2878329.828 2714755.975 3167887.802 2644743.332 2359924.242 3072586.166 2474463.692 2420504.143 2001421.548 3138945.359 2713531.423 4251860.761 3978258.518 2902126.615 2786174.428 3391220.892 2694078.293 2303230.81 2926243.971 2644931.517 2367389.697 2091372.216 2488499.278 1911581.327 1936352.906 0 2470375.182 2388077 1922975.584 2052486.352 2161352.148 2443250.324 1883859.202 2786716.664 1487798.332 241.018_28.2 - - - - - 241.018 28.2 4 241.0209_30.6 3202786.723 2029452.914 3497196.883 3947114.364 21004829.64 21984831.6 5158226.217 12175310.51 18875381.43 19751462.64 23514598.1 10549598.18 12785047.77 24971070.67 9655230.115 17735886.28 13957738.19 8276195.867 15218689.66 9725430.613 23349156.08 22283610.24 9931835.606 17526437.51 4923935.804 1425379.487 7711638.873 16036982.27 17251979.93 11745434.66 16731112.39 15360655.59 16584333.71 13003146.41 9306416.147 16528876.49 13963374.86 5851422.067 10536410.29 18078813.79 11478764.85 11200350.27 16696506.55 21609538.39 8706025.727 14024660.31 3355425.677 1434389.951 1247972.889 5098172.169 32882841.48 33789531.99 15045096.86 11572494.11 14549055.29 7336298.975 12220307.65 7420393.27 10773891.58 9695713.362 4339574.716 11980226.31 27101794.95 11952185.35 13832520.31 5124945.433 6312397.764 13719671.72 6347734.191 9883292.982 7950097.814 10029087.05 13200776.86 11013940.71 11305654.05 13564983.54 9103759.369 5357227.862 5040105.588 9463514.06 5303706.273 7996673.588 17266211.12 12842703.94 13508934.36 11736536.72 10030433.71 8100579.745 12447592.56 23691385.01 10717218.94 14843124.25 3245318.094 18551863.95 19664334.31 16147019.91 7617594.37 5906478.737 5934571.86 10004649.21 11672635.42 10313511.63 12073737.82 5100883.241 6346662.115 9719558.594 7011244.629 6871648.029 14588693.81 12731869.39 12398661.38 11804004.33 25348014.43 19378878.15 7212729.525 6941902.176 8734252.825 16681961.25 21380791.34 14628580.88 8036515.788 9488588.834 10380318.77 10925370.32 12810319.99 21334951.42 12761125.45 17387529.09 25314787.3 13233941.5 27563246.5 11094288.98 6720078.4 10044487.43 20647972.99 12312222.02 10762227.63 16549522.24 22667953.75 13787037.26 16988317.83 957060.7314 6965584.669 5649222.083 2644295.043 5203201.799 3555125.229 3219147.271 6589183.216 5975463.749 13910751.36 3968835.943 5833188.994 5399050.227 22550645.53 15292305.66 15197438.49 19904167.65 9688541.238 12423318.29 23790365.57 21842841.83 11183545.32 13827266.56 14412336.01 18643109.91 12697948.28 5657369.209 3644868.883 11146628.51 18593888.33 17850569.96 8498248.859 19446372.57 23958750.38 10518839.47 22257295.95 11401421.93 7538164.321 21033550.69 19336376.13 18183229.06 12480771.49 16144798.31 16781664.17 12640099.4 16836869.41 1521369.081 1420171.771 5163727.902 6675893.482 241.0209_30.6 C04111;C14081 3-(Phosphoacetylamido)-L-alanine;CBS 113A M-H;M-H Multiple NA;NA 241.0209 30.6 3;3 241.0308_59.7 263664.193 0 0 0 678941.1666 149866.0245 162632.5313 283243.6109 255758.9438 367379.2192 471575.2697 322430.8503 289119.344 412355.8503 261940.4751 432288.6883 300339.0549 373301.7264 294693.6596 502292.4379 605251.4474 678368.2897 32017.44387 684479.1652 844699.0164 1150223.57 264285.6811 487442.7166 420401.8457 466952.4046 342532.1317 344862.076 455516.0632 367554.4454 395216.4585 359720.1347 310747.2137 458167.9152 433626.9084 435989.9197 372152.1571 757330.0593 885408.0396 829653.5787 1403755.659 911094.8002 0 0 0 0 0 148919.0145 491573.6755 521549.7204 504128.2192 0 608738.2636 221953.9605 474225.3695 374964.3251 427483.9661 347376.0119 846191.3062 0 327561.028 125907.7535 0 335202.0831 408631.4989 242219.0948 480107.1259 569517.6661 583870.1974 280992.6789 468699.1326 561953.9887 340668.1954 380223.3996 374219.3026 264048.515 403914.3303 439813.1732 798669.8511 664637.954 476112.7598 444858.4132 353397.362 311114.0685 405789.4342 484128.156 565034.9834 780597.4356 1218478.256 1325161.293 381360.0163 399056.5223 0 0 0 0 367408.1218 381524.8701 814765.1711 0 124682.9298 278541.015 324741.5538 412675.8359 489136.3732 369666.0362 398748.0444 297422.9431 841677.7638 377055.6827 220285.5099 389365.0829 571798.9994 522441.2075 482768.6482 547154.4864 383073.0004 291491.7323 436314.5724 494464.8358 434508.1213 430258.9849 262897.6631 541005.6164 738351.873 502616.2892 889984.334 279776.4099 385010.4057 309744.0037 911603.1461 429400.3077 444202.9214 469477.6891 757914.2849 446268.2911 1035766.907 1136071.283 0 0 0 0 0 0 334252.3293 342050.044 673528.6136 296543.6355 388613.3085 374333.3375 403067.1139 343864.7988 506107.2183 595626.9221 534405.2147 389508.9855 301719.9847 514089.5127 565966.6656 364716.3311 336954.1649 515611.28 482161.5291 398882.1939 325550.1026 461432.7315 550770.721 483235.0998 376329.8065 571698.4253 591209.1881 320703.2747 353291.7335 459216.5816 422933.903 438872.9419 357836.0227 589518.1232 527033.4898 468450.818 615003.011 361353.304 515308.025 0 0 0 438186.2005 241.0308_59.7 C00097;C00736;C00793;C07320 L-Cysteine;L-2-Amino-3-mercaptopropionic acid;Cysteine;2-Amino-3-mercaptopropionic acid;D-Cysteine;D-Amino-3-mercaptopropionic acid;Suprofen 2M-H;2M-H;2M-H;M-H2O-H Multiple NA;NA;InChIKey=XUJNEKJLAYXESH-UWTATZPHSA-N;InChIKey=MDKGKXOCJGEUJW-UHFFFAOYSA-N 241.0308 59.7 4;4;4;4 241.0552_145.1 478447.5274 276071.9066 399285.4496 328163.0012 678494.2718 733612.1697 699527.6178 420281.0247 698407.5465 1363977.944 908089.4596 1971568.748 513733.8023 585436.6992 1321879.313 883947.7976 1290089.894 857546.552 819552.9983 1349668.636 1102701.372 1614462.337 2160853.587 2281797.687 1795244.021 1930380.228 881575.457 1709598.138 1193071.94 3167683.594 2197478.782 2582644.189 1877308.064 3741499.789 2960231.547 2066333.506 2704897.77 2194169.114 1734317.749 2954790.05 2563723.509 4549850.263 3195268.788 3912831.826 285181.2001 432134.1181 1592502.218 1747911.633 3640017.103 0 0 0 36988.64199 212297.8525 634451.0892 901162.0747 714007.288 482286.0476 1007472.768 1859167.234 694865.209 1846166.307 1546419.312 1279032.71 970256.7729 952825.6304 2604712.482 2469932.056 1268308.47 3315009.155 1966012.4 2405428.657 576926.716 661178.6064 1900711.399 3852091.106 2085418.248 1406664.816 2898268.67 2565824.648 3957216.734 2917879.145 1814605.081 3311833.991 1359078.418 2471191.408 1139849.438 2531084.35 2630087.593 3308552.09 2348482.546 2292695.305 1973913.361 2294208.014 432366.8572 555581.8454 732826.4159 458793.8492 0 0 0 0 1658805.187 2244497.92 2184186.988 3650252.879 2389001.423 3526211.611 2180706.449 2599599.042 1782243.092 498221.2003 1863787.396 841692.0414 644276.0093 2817134.117 1659958.072 1300528.508 1115280.121 1032227.235 322826.6981 485636.3772 3106691.688 2877825.408 1407076.073 1801267.607 2587410.555 2251804.621 3804198.647 969034.6114 2858647.708 2513699.201 2323646.836 3614757.634 2705454.668 1331180.524 2149445.165 1893554.341 2848336.35 2382628.772 783448.9383 1024078.536 272682.6216 501726.0544 1337355.876 470576.1642 568829.8359 446831.2978 492530.2619 616013.2948 725042.5936 1036203.539 1085880.541 583528.1662 940606.5916 1092456.796 1450284.87 1178335.801 1499240.418 1030530.599 940673.9085 1641156.279 2048780.128 2285319.487 2136807.986 2245088.341 1054001.616 1201764.878 1347145.618 2499026.809 1455527.829 3110319.314 1356086.42 2590147.716 2536987.862 4792355.435 1458329.055 912152.0142 4016033.078 2107998.145 1800139.953 1599745.15 2658465.84 3915768.712 1966746.993 962917.3629 1143040.988 1091782.57 1173351.184 2078400.943 2559937.614 241.0552_145.1 C05817 (1R6R)-6-Hydroxy-2-succinylcyclohexa-24-diene-1-carboxylate;(1R6R)-2-Succinyl-6-hydroxy-24-cyclohexadiene-1-carboxylate;SHCHC M_[+1] Unique NA 241.0552 145.1 2 241.0552_235.5 357710.8454 252979.6433 1628211.832 549215.4038 1944542.474 1553684.938 2067139.705 156744.2291 95513.64579 128961.3097 266222.671 3326159.991 157666.3845 234312.6414 2900052.203 247654.927 2446972.568 302673.3192 211623.1021 797307.6129 120784.157 337608.9219 264276.5778 3559412.142 804628.5165 1270933.241 120907.7311 241026.3043 125384.0379 451967.3461 463953.2396 274499.4803 143962.1462 134870.2792 203721.0015 245489.3236 1242193.619 143096.8615 614022.9932 359142.9766 435663.7991 205603.0488 157831.4157 162836.3009 176503.0683 183797.9283 558507.647 589884.3147 709459.4275 0 0 2567549.982 547092.3879 755282.544 474127.8998 1086265.394 783812.5717 666825.9747 685177.7647 2903280.94 0 1035500.123 535173.0701 325922.785 0 219975.8698 4777800.283 793701.8779 507738.8421 0 706815.8834 1694544.404 1254141.753 983307.3153 765693.7105 622680.0891 806392.7499 0 1394069.514 0 1351941.155 262184.844 1918664.319 258091.2905 2443326.542 707621.6813 723990.1881 839435.4602 96243.96981 251933.8383 158717.0327 334013.9382 0 685170.6306 571913.7474 740588.4133 764705.9927 728278.6928 393931.2196 497786.674 1112327.553 2226702.87 137089.8801 480571.239 408547.2 4861719.571 265156.1269 1633276.431 130782.2091 552602.6839 102691.8076 265972.8867 4186953.236 99730.52431 0 0 314011.4829 787810.468 216329.3362 791429.8143 1716363.405 3401810.063 76511.05833 202022.2857 896714.5983 67070.71137 0 646494.0917 1180230.411 0 0 413143.4136 1451974.795 936680.1092 1417959.711 416785.6828 484758.0148 662166.9932 175636.9938 398261.1751 0 667214.6112 2383292.231 2348359.879 1024391.509 694704.0166 495301.6277 848525.4974 442722.6604 654441.3843 247183.5263 1065048.235 1195216.694 269671.9671 295455.119 181736.2464 302755.6026 229700.95 1616905.156 785530.7458 260481.977 206327.5593 220923.3569 387877.6246 309154.6875 1086788.956 349372.9078 1183122.301 1221861.767 166190.6435 162363.9287 271744.0562 298640.0924 5448117.313 2750597.789 1001555.552 873600.1724 209724.0184 211786.7081 2209592.195 252729.1492 1073791.52 201465.0349 237849.256 168736.2254 307344.6056 176213.8869 459656.5489 855662.9021 635155.0707 362191.5212 241.0552_235.5 - - - - - 241.0552 235.5 4 241.0617_145.3 0 0 0 0 0 0 0 0 0 85317.99283 596208.8122 204149.1734 0 0 71381.1113 0 87961.49835 0 0 55302.18924 0 86006.10532 185611.5242 183163.4779 127728.366 121177.8128 0 88615.96623 46656.59108 330247.591 217655.6175 253473.2481 155092.1194 482938.0719 318806.8195 181348.2707 250813.1873 180066.037 131747.0285 314621.5361 244627.3844 571152.1182 320713.3477 473065.7804 0 0 31719.71681 0 392898.6718 0 0 0 0 0 66152.20279 95782.06797 0 577914.43 63864.50387 133356.4786 0 137644.7093 106389.4584 0 144406.7292 116903.6801 227057.4828 213388.1296 82542.2298 292429.2765 147600.6603 211174.8174 78437.86514 37257.80179 144604.4346 397899.1905 163368.1624 114922.9189 257592.0975 216088.2915 346254.0846 270258.0956 147276.9177 281172.4237 89589.43974 230020.5929 92393.14982 238644.9979 223640.1445 283023.4408 188797.5286 197667.0883 144858.9803 174031.8988 0 0 0 0 0 0 0 51368.42183 158687.3579 195105.476 179809.9091 302257.3606 205826.3345 286595.0732 205052.9597 210156.2578 158014.2749 77245.53612 156175.4902 93144.37808 0 226084.3642 155332.3074 122723.4488 103563.1418 122715.8278 69370.64811 107128.2258 247782.1453 233506.2625 137480.9761 159080.2944 203490.3585 179533.1159 297244.5995 98545.19838 221842.5392 221391.0736 200019.7744 274614.9277 215643.0425 132315.491 182735.1375 158145.965 234978.0219 199347.9107 83528.25365 118021.3179 1853599.782 0 0 0 0 0 0 67865.20004 0 0 115147.6003 0 0 0 0 102895.3894 107204.0707 543549.6164 0 96028.77688 105060.5892 138513.6634 132624.4909 159836.9598 341706.6542 84603.89039 126114.8252 156315.9922 84456.813 178278.5745 115321.1224 220371.2921 148018.554 289062.8496 105749.7262 0 340786.7172 123039.1409 102515.5989 115489.5806 153081.1898 216975.1209 0 340198.2951 0 0 744137.0754 0 132949.4791 241.0617_145.3 C03366;C03828;C03980;C06916;C16743 5-Phosphonooxy-L-lysine;O-Phosphohydroxy-L-lysine;(5R)-5-Phosphonooxy-L-lysine;2-Deoxystreptamine phospahte;2-Deoxystreptamine 4-phosphate;Clofibrate;Phosphoallohydroxy-L-lysine M-H;M-H;M-H;M-H;M-H Multiple WLPXLNNUXMDSPG-UHNVWZDZSA-N;NA;NA;InChIKey=KNHUKKLJHYUCFP-UHFFFAOYSA-N;NA 241.0617 145.3 3;3;3;3;3 241.0707_39.8 1519262.455 7463499.848 1927641.614 2305760.14 1337975.825 1365866.961 3826815.198 6083583.286 1536779.85 881396.3355 3839960.277 3816240.056 3684705.822 1178756.011 2316966.337 1350250.725 1245552.35 1152573.265 961436.8566 1488100.953 963993.6879 1580698.975 7957116.948 4957496.33 1746987.318 1325290.77 4106116.253 1102099.024 1089706.799 923074.7961 1290082.071 899576.4356 1551370.86 977839.5146 1091531.874 1321660.121 1171979.673 1097758.037 940323.3375 1084661.229 802446.256 1580215.613 977102.6433 649435.022 2425951.672 2421897.442 3935092.113 2657734.602 8298889.34 4681447.756 1153541.593 795961.8393 2240671.398 2097927.463 2119929.615 4116064.405 2664407.619 984872.537 903668.5959 4834194.331 3988562.654 926717.0989 2697038.867 7667561.548 617508.894 542695.4818 2274976.808 6789849.226 643700.1746 751672.0744 2798841.361 1013712.203 1984511.152 1726205.04 922811.0608 932824.1987 2503755.507 5866528.533 1908147.853 4442945.105 2705839.051 2577194.102 1147889.267 1509382.847 1028965.222 2307776.692 3661966.738 783187.2154 994550.0977 764504.6032 1021529.697 3008872.092 1814908.507 1902197.537 1041592.206 1310301.89 4180271.409 9214390.2 2074468.217 1785454.462 1752945.619 1766736.694 5441672.738 1276614.081 1380058.49 1351929.463 1443072.415 1399455.817 1998586.318 1541895.212 1297322.953 1566864.311 1233755.604 1335951.317 1767061.415 1556089.134 2123688.885 4273909.835 2142260.878 1821816.321 1654171.705 1721390.865 1336729.951 1235515.386 3107007.183 1214662.922 3242625.675 2602911.931 4469927.892 1193235.21 1216047.79 1653038.67 1879794.876 1976989.699 1294700.3 1458556.495 1870289.343 1170920.625 1854964.132 1352196.573 1436616.823 1507937.342 1742079.223 1498896.196 10874605.51 4487516.24 1946873.726 1730465.526 1285482.399 1178838.58 8887588.918 4124575.667 2436994.813 1188095.471 1054335.024 990991.1342 918679.1786 5095656.657 3461680.574 5503843.677 1389886.331 767223.1448 1597451.424 8316042.403 936685.1742 4320897.875 3469722.809 1266660.479 1157598.139 925721.4592 5258833.259 1156106.585 859351.0107 1024345.195 3416260.037 912459.3542 1520802.829 1203436.152 1122861.864 822045.9799 921648.0862 1290719.876 857899.7846 1675236.859 1530230.971 1117244.681 1233164.703 1433891.426 1878158.596 4265069.406 2671136.655 241.0707_39.8 - - - - - 241.0707 39.8 4 241.0709_152 552144.5519 709723.8181 386613.3831 789111.4388 656621.944 688272.4397 356934.2788 412221.4739 384452.8195 290088.5284 395879.6524 463867.4195 562886.4287 461575.7683 519412.3461 294338.5573 305666.6778 554789.4728 400547.0665 679274.6936 628928.8315 567397.9979 660851.0243 402370.2306 355788.4532 269921.6808 361592.4882 502179.5737 456780.4407 514643.9977 485435.2849 636454.1442 482852.8924 458648.9934 603485.1556 456272.9129 667626.948 612533.0514 621387.9661 590334.8233 511221.7563 296868.8957 453818.7513 317757.8356 432475.6074 379222.6494 436949.0882 521076.4911 375357.3132 630958.9638 560085.6129 770789.5487 495226.8189 629359.6071 755760.7569 449930.4486 692444.4019 517194.9947 642274.6601 601956.3053 416167.1938 336281.0223 403340.8761 572887.5372 510192.3293 480902.2532 375890.2017 464604.2991 483899.1027 413202.1618 541091.6609 492181.1827 468294.7688 520441.4343 281154.4766 522178.6666 344845.5705 428575.996 525799.8449 385945.9273 398316.5485 402613.3173 419754.4336 469535.649 673585.8508 484819.3338 481114.723 339614.4296 429490.9242 311466.9532 296355.0826 538941.5089 430444.7404 419157.3263 717656.5425 352261.8626 520326.1844 584353.286 393819.884 471030.4183 634293.7736 642748.8212 458423.3063 484897.3614 528533.478 525768.0428 482513.95 552301.4224 300641.2756 269896.1812 515215.4497 413245.73 421408.0666 501945.9892 349232.6193 374799.8568 748960.8958 445166.8842 616713.8328 411139.7096 456777.5398 484694.6149 361774.2136 388956.5774 374069.057 312263.0139 532247.4536 480656.3102 651919.0227 297645.7134 474019.7872 520259.3375 720190.1344 629673.6323 692240.7893 419669.4019 480642.9459 623385.2334 510324.4365 475309.2806 399049.8944 408867.7762 322971.7413 754360.0789 293946.732 506976.1122 532247.3451 639721.9129 479329.7865 685550.6177 563184.4867 588982.6859 588005.0068 403026.2271 383214.6099 448436.2183 428154.1442 423845.1396 364520.243 276957.7155 644805.7077 357126.3751 719642.4082 420520.6224 621114.3524 556542.601 489648.8619 553805.6444 433440.4874 500542.562 502925.8249 513476.0438 143750.3086 715001.1561 605082.0503 466482.4304 461958.2819 473369.7571 682525.6679 529036.5273 513249.3257 458497.2573 577683.5485 372875.7903 378406.5533 552344.5725 363869.7051 270301.1918 451953.0714 373926.3187 382217.1867 241.0709_152 C01727 Lumichrome;78-Dimethylalloxazine M-H Unique NA 241.0709 152 3 241.0858_46 20626206.52 8636519.962 26484963.74 28332738.91 159931.2169 142233.7566 0 0 1115287.542 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 411108.6063 122761.1184 0 336942.6681 0 0 0 0 464701.3019 0 0 0 813131.1904 702899.8687 0 0 0 122850.6701 0 0 81894.00513 113080.4388 28724857.08 28379111.98 9338216.702 8038571.883 31381467.25 32076614.21 1273677.483 1275588.682 0 0 0 0 0 0 0 1072568.745 0 0 0 0 0 0 0 0 0 0 1200497.133 1201400.876 0 2124151.793 0 0 1021024.086 0 0 1038497.538 0 0 0 0 1127469.418 0 0 0 944226.4816 0 1193344.159 1189258.236 26749134.24 27740891.85 6945207.601 6612886.776 27415004.21 27403340.94 210038.2031 194927.6931 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72858.28811 0 0 185807.936 172436.3813 0 0 0 0 0 0 637462.3447 0 1130044.337 0 0 0 0 0 0 0 0 0 143499.4641 141175.4136 25521062.82 24801154.44 6251371.271 5943327.84 24365396.37 25185589.4 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 118040.4811 0 0 0 25536091.62 25223510.82 5963813.05 20957376.6 241.0858_46 C06997;C09641;C10257;C10261;C10337;C10366;C10367;C13628;C14131;C20154 Fenoprofen;74-Dihydroxyflavan;47-Dihydroxy-2-methoxy-910-dihydrophenanthrene;Hircinol;Dunnione;Lapachol;beta-Lapachone;45-Bisphenol-o-quinone;BPAquinone;Equol;3-Methoxy-45-dihydroxy-trans-stilbene M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=RDJGLLICXDHJDY-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;InChIKey=ADFCQWZHKCXPAJ-GFCCVEGCSA-N;NA 241.0858 46 2;2;2;2;2;2;2;2;2;2 241.1471_232.5 699420.9058 0 798541.5385 0 220660.0512 266583.7904 290242.1845 0 245121.2464 90464.56975 135161.4669 135481.0958 247046.4775 113072.9831 78126.89647 126038.7271 92301.63651 115130.3274 0 299385.1675 117911.8974 83066.76021 80288.12015 307733.0738 271419.2421 226436.8098 144373.1701 284218.779 92858.58977 142104.8708 0 243692.2391 0 86437.24635 268146.7754 141785.242 328317.4375 216161.2752 202896.6783 108173.073 145781.1352 216321.6224 132807.9332 136762.8074 342487.1168 360783.2044 493807.9338 0 0 0 330594.5443 762087.2309 281084.7862 360149.9406 374844.4917 202416.6592 233840.22 121086.5019 181573.9462 162866.6022 150916.0948 202754.5388 269428.6951 0 117318.2371 166663.7796 735700.3063 425657.2028 144154.156 0 104344.6422 111401.3753 379047.9561 240926.6215 129178.0386 115585.7536 103036.9649 172255.8007 180389.4778 134424.9992 127369.5889 205586.8318 123756.0911 142414.6806 129995.9038 114470.0706 135479.8337 0 239046.7409 114201.3542 78659.93281 213890.2046 161157.1732 181960.5803 0 217661.115 0 0 343165.6457 0 60058.53036 0 269254.4561 132810.7616 159037.122 164708.7252 181578.9935 0 141465.5 319016.7379 106083.1057 137189.7057 0 197311.3276 117363.2395 400922.3749 92708.43718 152636.5708 176765.44 0 227008.65 176533.1884 154912.4391 246403.1349 237634.7345 241334.0061 220974.3796 409299.8568 223251.8905 115030.2117 189913.113 291743.7671 0 166793.0763 233096.1379 322096.1244 235445.5909 386380.864 331440.0619 140342.6769 103403.1788 307543.4443 0 0 0 0 0 667327.2773 157735.8961 0 259651.5893 155333.1923 202378.8139 173506.6165 160897.2761 0 151186.4399 198604.5759 206129.329 0 119950.1915 0 185455.8362 314645.8629 148932.2106 185903.0916 173832.4177 189351.8948 182285.3883 0 0 180112.4032 0 0 0 0 0 299358.5776 0 134419.8137 0 0 0 227817.3212 275600.4609 136647.6639 371317.6876 203570.8232 0 0 0 241.1471_232.5 - - - - - 241.1471 232.5 4 241.1796_280.3 738982.7467 314500.4443 1859858.197 560399.46 467457.1802 461667.321 395961.6325 451266.7993 544070.6554 386516.2344 341547.5683 411867.6681 404211.9729 437953.3241 442251.9565 437115.2841 378436.6166 366473.3492 549471.7748 422928.2977 370824.7555 549474.947 444409.059 411928.5168 485743.5265 418686.7651 413846.5501 341374.5387 410136.5068 455486.9916 407289.8813 432141.8362 410501.5993 418989.2786 333157.6507 485587.223 361535.6608 328871.9956 269034.0297 378350.9669 421852.6303 392266.2968 422477.2672 412593.2389 430680.0244 475878.8198 1074530.712 849155.0269 761969.7307 587967.2608 305138.2752 727565.7643 527006.44 537530.6587 356438.4668 480569.5152 518799.3255 420732.2851 475404.0523 292235.4681 487271.6772 431928.8097 881880.6531 389465.8434 245165.2175 599607.8368 322151.2702 416042.2183 449722.2099 343998.1964 440184.5487 307906.6643 442093.3669 533234.4113 385895.3488 554651.3512 539882.3227 660381.3925 313642.7634 550916.4973 431797.8045 224545.159 361205.2881 200310.4017 693699.3113 245151.9563 376095.6772 599668.5171 574001.1415 515950.1633 275808.3798 363332.7162 616297.7392 596604.7635 1812828.957 219789.1878 607838.6607 810078.2635 1535352.233 765932.0583 203777.7208 534184.2044 410316.3554 446115.0316 384666.3216 291644.8831 435700.3438 150639.0387 544096.873 411080.1747 448089.8529 435897.0476 269851.4466 444973.3713 431871.5185 394967.0911 541183.8171 372654.2999 213177.0491 533198.209 543218.074 550793.6468 315787.4441 752361.6189 355338.7051 502907.2391 370309.7746 406625.6827 347539.1872 249057.8031 678537.5512 469998.2691 349577.6896 248445.0496 599697.8904 545415.4253 643345.2604 714461.1131 994253.5159 653148.6098 543598.7454 451926.2845 1028827.393 1002497.386 430643.5349 413274.9652 538118.1774 302451.6731 440610.1469 472912.4828 424239.5528 310988.1798 607090.58 575748.1533 618440.6027 356919.2432 432677.5417 306434.9284 395432.0413 510234.7504 737071.1136 371837.019 592005.8357 344725.4216 352970.5331 387208.3607 317999.2593 322371.1484 447027.5605 417332.7487 405690.3711 390836.8878 355037.8084 636445.6972 404568.931 415248.2008 566079.651 602474.3156 1589458.327 782705.344 470959.3986 848202.1141 408343.9555 492300.3456 310767.4743 560288.5294 478733.6716 129429.7194 374612.7911 1180647.361 211445.5 241.1796_280.3 - - - - - 241.1796 280.3 4 241.1797_222 202723.8105 674388.2633 907642.212 277195.6439 740470.8665 965707.489 934706.3563 741856.0896 656900.0041 889638.6996 745267.5856 649964.7463 539203.2118 782535.1342 983099.5724 697102.9239 614472.9747 632935.0589 554336.8111 398703.9939 678524.5512 547558.7987 541381.6105 1127866.36 810691.2205 985541.6316 1076161.481 791535.4277 939434.3261 789493.0646 489015.9343 807069.0887 548149.7493 503660.9754 412137.1477 593036.7565 534946.2471 266980.1719 604752.6431 991874.9682 688261.3387 1281236.67 679591.6265 752448.5852 469092.1983 749835.3844 64141.89063 607084.2647 322296.9438 445692.9728 667034.8082 520677.8621 875734.0149 430250.0117 597321.3667 439610.4989 823420.2581 657480.5947 749759.7546 640480.1571 859209.4892 554161.102 2425036.34 677133.0476 334216.9263 1101274.137 473684.5007 638266.3112 1029709.829 553706.1254 859405.2796 656532.0142 417490.0266 330872.5683 743053.9363 471467.1165 848990.3553 759186.8814 463470.0846 628736.2766 790215.2233 586890.5197 691288.6283 939617.0921 453136.2482 975615.9722 633258.62 362735.9677 528440.9186 675742.1697 907437.5975 606984.9751 657688.7694 548930.7879 698850.7344 717641.297 693720.6743 705490.9594 803851.4641 422611.4087 369864.3455 443214.4883 755849.2455 854700.3932 481969.3953 535217.2415 733686.9025 605753.3833 513740.4902 839012.5749 546412.7328 647739.6649 922516.7376 862108.4479 595997.4385 506375.2851 514000.2039 798187.4817 410267.8128 597254.4658 581821.1276 921214.244 518550.0997 741084.8172 401079.0513 643018.6983 1011462.458 932766.9234 833811.4323 601715.7188 888072.9468 965537.6216 628935.6095 953808.3108 571259.547 868777.5943 565217.1153 745505.8375 751882.5606 554737.6356 1215726.94 476082.0068 512794.2035 1491608.286 713423.0207 787734.8347 963254.2225 0 312613.2108 460473.9453 515615.0016 698120.3491 1215066.168 720597.5288 1139443.507 943826.8631 534457.5134 399022.2545 732339.3553 839093.9255 1048671.631 597024.2507 768193.8354 717725.4065 612600.1578 683201.6716 534734.0131 1011925.042 777182.9701 588770.5183 329153.6096 461496.7046 563170.7742 619144.5866 925041.1712 800543.9354 409822.0278 660222.16 954895.8979 597398.4662 837540.2434 860284.5131 620918.6722 755166.5026 1335017.807 587414.0775 941938.7757 812326.6578 595315.309 620209.1465 0 241.1797_222 - - - - - 241.1797 222 4 241.216_240.1 89532116.22 89981435.86 85839207.56 88615523.24 40463149.93 45328073.24 44988677 35066399.23 33972274.21 26537333.89 39841620.61 40672321.05 36514827.33 28480368.94 31675566.79 26283590.28 38644944.61 27319122.33 33019526.19 32796220.05 33807877.3 33530217.87 38601693.95 43213618.39 39697105.96 39963325.6 39088810.07 33340568.88 33490958.47 26246690.74 33139972.83 35413409.34 43793297.29 37655906.64 48640455.22 36623901.77 46977979.13 37555479.24 35664437.86 45940646.73 36724630.99 51734019.93 43155802.94 43522533.82 44235647.96 53738091.93 84305082.72 90585962.86 69701065.99 52140531.86 78501139.44 77851424.44 37812504.99 33066702.08 61573084.74 45606168.74 32624642.37 35550190.4 41302719.88 36368557.82 47662647.04 36752953.99 47969251.74 52344485.14 26952881.7 39805422.87 98514216.17 76067127.83 49106562.4 39422048.27 42988458.66 39892061.87 43310057.85 42380227.34 34517566.24 48155779.45 29833476.96 35420864.8 38044185.47 40581729.29 29277729.65 35176634.06 21875067.19 35259269.05 41249371.5 33121106.76 23182962.26 45867489.03 36129287.22 37676102.98 49035093.03 38597843.93 59277526.69 31285719.55 89803781.49 75057555.56 50723691.78 53476385.64 69516715.81 72186752.37 44970562.66 34773219.67 33697988.75 36722756.23 36530503.72 31920974.7 44704178.24 54970017.6 33148691.52 33941069.46 20046001.03 33623817.82 41770485.68 28820837.53 25039987.8 34456223.9 35854038.4 38454364.66 44182770.25 44821968.8 47101635.82 39302089.12 39592757.41 50061168.37 43465479.65 53563100.12 34589843.74 58915592.32 34062095.45 45272841.16 41892714.32 41167342.11 56979394.27 34347407.08 57554942.65 41914846.16 48599278.66 64576334.67 43108516.9 45573499.35 33453284.69 43067840.37 81699748.81 94196174.37 56684323.04 48418804.57 69859373.01 68219846.62 49958699.01 35725369.75 48906064.69 32884462.89 49700891.41 48350944.57 42045203.73 42311712.19 23676656.9 39468290.21 54430995.51 41949412.61 48471609.18 51809535.5 49037138.4 79632524.19 35356564.52 44162079.77 50673284.03 50711131.99 49108675 30465125.53 22014210.89 29523798.84 31022547.73 33415333.44 31643428.18 20896160.56 30880196.46 73542793.52 21877187.15 30810180.54 27476986.14 19255523.66 28756703.3 47665235.59 58127377.42 31260869.55 32645781.87 78341758.79 75916320.29 64412248.39 89081301.6 241.216_240.1 C16537;C16665 Pentadecanoic acid;Pentadecylic acid;n-Pentadecanoic acid;12-Methyltetradecanoic acid M-H;M-H Multiple InChIKey=WQEPLUUGTLDZJY-UHFFFAOYSA-N;NA 241.216 240.1 2;2 241.2845_235.6 509980.7251 0 1539950.963 857137.2524 191122.2259 212281.8775 270901.4805 0 205889.6586 131185.8979 108600.6392 103421.5348 235830.8555 65066.59964 92910.85028 92218.62687 65857.36452 99823.75739 0 165505.9046 87007.28357 112761.8873 90783.49 256708.6703 238871.4478 247153.392 145500.1615 101929.6251 121083.978 147955.7906 101684.488 137018.9041 115491.2427 69235.34987 249274.2639 135546.8648 336699.6066 97322.50725 119385.4556 144396.9431 146372.6388 218203.2871 147773.7119 151178.4616 296270.4343 339477.0162 1120836.657 2562154.269 2577615.75 1699030.981 1133259.137 393754.9031 218840.9882 233410.986 335633.7927 215628.5368 168686.2318 140020.1292 159491.6056 164459.8447 199799.7127 197070.9317 296191.8925 251009.0417 127714.491 157030.1724 629783.3073 439929.6907 156524.1975 149000.5716 191196.9181 155588.9385 266461.5929 250240.4549 176624.476 156000.1958 160302.2041 191646.0625 155624.5339 181477.6791 168787.3656 274625.9369 160679.5465 211894.8335 162218.2478 163488.3791 164520.1889 189826.5696 184783.1676 156605.1657 168347.3875 247442.6218 241568.9138 240254.7847 3602285.3 873047.8239 760481.8649 2891667.586 183659.2758 1165565.534 191097.6757 162473.7827 216423.7414 194171.584 180463.7435 175036.8994 221239.9373 188358.3082 210036.5425 246331.9732 186595.502 196727.1772 189479.3911 221043.3761 182046.3438 314800.9963 0 196227.5965 216366.9438 221444.8249 207424.4491 217299.1971 224390.2695 228023.827 201716.1448 214119.2767 221598.5649 324939.8083 221873.483 202144.5055 187377.2863 207769.9924 203633.8805 216398.6137 256380.9797 286017.7132 251922.2219 252177.3649 208595.7875 251631.6919 187256.5543 186088.7844 642990.1354 3161148.112 0 0 2807465.798 0 148899.8657 116932.9688 0 106624.0833 310401.7673 141415.2631 134223.4876 112892.966 103035.778 159695.4724 219947.805 107645.909 72389.13054 66232.17926 166993.4023 464922.0357 103319.2173 207926.549 0 157113.4669 166151.389 0 876510.5461 0 0 103735.169 814729.0857 386066.5174 0 403316.777 280320.5541 0 21054.30352 463760.1151 25908.15621 260299.8109 306881.343 0 188733.3763 579513.8322 0 0 0 241.2845_235.6 - - - - - 241.2845 235.6 4 241.5726_42.3 332804.7248 465291.1103 619985.5662 495684.0692 499723.9049 646195.6697 798834.2953 1262889.941 601994.0585 428917.7833 765988.264 783148.4299 712806.9651 774699.5534 607219.005 584505.6402 359238.1786 327789.2676 544978.948 378976.7955 712483.123 823411.3274 1383334.315 936549.4076 352832.5315 441819.8037 759825.4985 705838.3745 334371.0117 436311.9679 1110139.483 663946.816 828024.8172 285009.9785 609684.0483 764802.2081 1301220.497 1403553.655 801018.3393 491995.7976 628532.2569 428469.1927 505791.2189 181891.787 673786.5124 593831.2215 552613.4939 581126.7196 869332.6409 533232.5709 484250.9325 658004.9774 478628.1668 462215.0907 1040285.046 857085.5856 501335.9536 902433.4957 667601.1285 1020268.389 855871.9981 629463.0604 548738.2199 1526722.947 358876.2543 410801.5877 543249.1063 1147368.485 452689.6178 345538.8504 686908.6594 534540.6193 446296.0917 487563.4269 619972.4241 515959.968 629042.3411 1329258.222 471226.0534 961839.66 573505.3873 599879.7292 469983.9936 791432.6111 490489.0337 446692.0234 777744.8311 1174636.855 716491.3207 331053.8477 397443.4159 648967.5523 428302.9735 417344.8443 1110433.62 496117.4938 459649.5741 1157218.835 1102593.84 504580.4287 214156.8615 306848.5755 927026.6621 321304.1927 202935.817 1194765.764 774561.9255 592310.8433 364150.8414 482292.5043 489783.918 903956.7849 449614.1285 924471.8155 701065.3617 555043.8014 376210.3109 804910.1064 1135781.701 214362.964 274675.5631 278619.1283 881811.8956 582574.149 249093.7085 970357.6517 603900.8113 617614.4594 929729.9025 477535.6586 927826.752 633037.5217 915115.9986 532164.3629 698930.1398 748513.2488 482802.8141 786234.7467 1039983.611 1025768.721 516490.2678 355287.6095 666562.9788 887998.6805 1151767.011 496977.7732 531828.5336 611827.1006 349016.6095 338443.8801 2006074.356 938008.5569 526576.8159 340455.799 391179.0941 531750.5777 560345.7517 1023883.086 775170.9613 1281837.314 570734.7919 559085.6142 461967.517 1912501.311 670382.1246 1071058.642 815457.4271 328655.1898 314188.2503 362946.5196 1094577.125 653651.7763 593320.7919 579431.2039 771895.9182 306505.5636 422896.9837 984678.4447 506688.8064 567931.6656 652490.5025 556463.7876 513213.5048 472877.7565 551603.6415 439059.837 412781.2371 707641.4529 729313.786 342416.3447 457929.0438 241.5726_42.3 - - - - - 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1156858.038 848108.8094 0 0 0 656072.7637 675520.0995 1439924.632 2357348.337 524696.5419 1005578.962 3064026.335 2706338.093 274987.7117 1132442.692 1441536.883 1084899.402 1081896.015 864474.7794 1908800.793 1904742.644 0 4441085.986 3494621.769 345186.9614 594520.6033 6587895.483 5313847.941 1910679.321 7046321.887 2456838.851 2377864.43 1640433.698 2261326.257 772050.2719 7087061.45 3543371.072 1445130.692 2628334.457 3320718.136 1205336.946 3227217.697 494284.6531 524812.0387 0 0 0 0 1510293.245 1827562.68 0 0 0 454987.0798 412992.9532 590249.1067 783646.4971 993357.7961 258612.8914 3489220.977 2589205.954 873361.2664 1106186.488 865868.9358 2304009.025 874821.1582 2896322.762 6020094.522 5753459.495 6600419.943 2138933.407 939011.766 409695.572 542691.0362 1061662.556 2478322.59 3995478.959 5469381.35 602564.847 4847620.542 1921986.505 2023081.002 1335656.989 5489168.57 2443652.683 2473055.12 1821280.356 585178.0921 939905.0986 1656696.363 2624169.403 875188.0045 1010569.924 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221973.3563 196038.7307 150736.4205 288032.2794 180561.3339 469890.8857 720418.226 179197.6393 355445.233 277822.6899 216873.7291 152079.4449 226123.7662 167735.0883 154648.7207 206843.0574 861815.3695 4074482.121 0 0 0 0 242.0139_20.6 C19058 Benzthiazuron M+Cl Unique NA 242.0139 20.6 4 242.042_39.8 1546060.058 872935.2739 517792.4301 707667.4656 0 0 0 0 2005748.431 0 0 0 1285761.682 0 0 0 0 0 0 0 0 0 0 0 0 0 1167306.295 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 514582.406 731594.3836 828534.9929 996856.2731 650646.4459 500096.9876 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 0 0 0 633760.6001 724640.5349 957303.576 485961.1949 484664.4047 485882.8555 0 0 0 0 435826.2506 0 0 0 0 1228645.58 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1471908.111 0 0 208206.578 0 805885.8963 0 0 0 0 0 0 0 0 451953.7043 606761.8846 516964.3467 0 644703.5752 525960.3075 0 0 0 0 0 0 0 0 0 392490.2982 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 477309.2486 1114756.855 626012.6619 1618257.097 242.042_39.8 C05657;C06605 6-Hydroxyindolelactate;Aminoparathion M+Na-2H;M-H2O-H Multiple NA;InChIKey=XIZOTXGJXSTQDI-UHFFFAOYSA-N 242.042 39.8 4;4 242.0505_205.7 280612.1663 50775.08614 157717.8661 140409.8614 335820.3441 480156.4642 387904.4968 393921.6213 567294.4061 1116770.722 1267926.087 1180057.016 601237.0183 777541.4581 480150.9562 801986.5362 454968.2214 481574.8621 562501.8815 1054306.948 1403839.742 676214.6405 754434.1987 507088.6857 1175859.553 1385907.707 346919.2623 1372671.706 920920.4196 424606.5897 511987.2893 704941.0243 500557.4863 269108.3121 648596.7818 663022.907 1412497.416 629793.2678 421432.5851 458203.4254 484047.5217 423674.523 689829.0578 706409.1978 444975.5842 804365.5607 261145.8629 227925.1996 57124.01333 0 0 0 90755.90281 225209.7202 350539.6877 721444.6201 647691.7687 659807.3418 482633.8061 1798574.751 705604.0479 678533.0563 680744.0751 636037.6906 790734.9332 738297.177 770811.2504 928878.0451 760098.8136 633160.5418 451778.663 353743.5067 645698.1748 230840.917 692976.8871 1001807.56 396144.5485 704243.544 638880.2007 389603.1515 710491.3108 720031.3586 769533.8794 514587.2644 630154.4301 1100450.76 727123.7783 566819.3196 604831.3637 992452.9625 600820.728 785567.8958 1058703.058 1018189.562 334330.346 410653.127 0 82647.75 183607.4374 653130.4097 166419.008 205402.3332 530332.3296 308969.8555 416434.3016 477885.4884 711807.1885 394332.9505 672650.1229 900289.4915 0 1076542.255 544586.9448 1100834.761 689939.1388 618875.6387 627038.2212 937857.4386 714509.9256 505696.2975 714734.8242 598931.3368 946065.0008 547384.0899 745038.3003 530298.2241 515960.5695 598668.3785 762271.9566 824289.5913 736509.9488 677557.8546 688827.9916 562225.4185 1393886.991 886917.665 1114151.228 626013.5734 1082223.539 561170.1252 1037070.826 998172.2698 549675.5839 321598.281 0 0 148964.8431 39459.78814 309468.7412 298036.8477 751537.2378 435538.1593 729286.2444 708475.6529 931885.8381 929298.1995 465937.5938 365731.5893 814424.5858 1123102.832 826829.8921 1455517.615 1216614.288 826438.1402 819463.9172 576716.2319 802105.932 760480.0792 770808.3217 668856.2968 660587.4762 654836.7648 450416.4324 917783.2858 958289.4024 323878.9874 602137.5625 325411.2305 755867.0051 746379.0836 817814.9268 623477.4082 584979.3448 767168.4011 626893.693 592521.7378 822914.4479 503609.6054 599116.6618 0 0 242.0505_205.7 C04385;C12380;C15549 Flavonol 3-O-(6-O-malonyl-beta-D-glucoside);Tetracenomycin X;Anthocyanin M-2H;M-2H;M+Cl Multiple NA;NA;InChIKey=NWKFECICNXDNOQ-UHFFFAOYSA-N 242.0505 205.7 4;4;4 242.0505_67.1 3615977.829 364526.3338 648136.1759 663209.9825 1004423.672 1310340.144 2377863.76 3693376.311 1212893.805 2310825.456 2577264.792 2611143.479 1637355.043 2085466.838 1839491.113 1680893.834 1363635.548 1280665.885 1884063.624 2760693.717 2774223.071 1089354.768 6096862.609 2513130.34 991219.9978 1087141.492 1238976.393 2858576.032 1736037.617 1358314.065 1782058.991 1876849.95 1167352.833 1525717.879 738736.8005 2355419.413 2718965.621 1458127.788 1604125.878 1611896.548 1129082.827 962949.8701 1911768.484 1721846.18 904716.8751 811008.3502 562633.6843 672059.7163 279190.9715 955441.3024 840529.0656 547376.427 1556224.682 1329349.2 1127200.511 3717815.079 4586413.283 1510530.704 734640.718 4226022.976 3156711.132 987992.0348 1272869.866 1671221.531 1771536.538 2176239.027 3804719.197 3407657.419 2473678.472 2286403.727 2316499.531 1109643.837 1131506.448 1300960.624 1733242.649 2108509.662 561755.9145 3350334.333 3933040.153 1186334.963 1384624.639 1870751.393 2316951.189 1511544.074 1327453.814 2071590.471 2160637.302 1016882.365 1581711.208 1527624.281 1796723.273 1873383.632 1314969.121 1266595.962 477064.7228 356955.6583 189586.9988 198879.5607 728053.7585 467994.1759 1690742.973 1516465.837 4669086.458 908646.5859 873864.6225 1059444.367 1706853.354 970947.9199 3817654.464 537719.4323 41885.26729 2102192.213 1412730.641 2148581.88 1821085.764 1554295.249 1846296.842 4292581.765 3830480.545 2919791.404 1698371.38 1526204.827 2408402.354 1303773.182 1347247.375 1882518.477 3236027.315 1200542.298 1892612.744 1803183.445 1858995.967 1694500.975 1529916.662 2192794.978 3085951.628 2057046.515 3516333.388 1788310.511 3209733.347 888260.3429 1530199.679 1547730.664 544029.1014 491665.4713 348686.7826 520749.3313 807287.4662 858997.4835 1734333.104 1131249.911 3915694.788 3682204.651 3373805.485 2225308.471 2003659.737 1441006.512 1148601.687 1280818.139 7072086.411 3299676.923 1420792.68 1862717.61 1220251.643 1042031.88 814988.9854 1922410.463 2173207.836 750833.4646 1834883.147 908902.3653 1936157.087 2205662.135 933815.1301 2351666.935 3123234.907 1045089.501 1707253.255 1375742.364 494203.1902 1791831.483 2323267.279 1493551.52 1199752.655 2221579.683 1326349.432 1241703.114 1267652.578 791677.6 839488.0946 658344.8413 1887605.801 242.0505_67.1 C04385;C12380;C15549 Flavonol 3-O-(6-O-malonyl-beta-D-glucoside);Tetracenomycin X;Anthocyanin M-2H;M-2H;M+Cl Multiple NA;NA;InChIKey=NWKFECICNXDNOQ-UHFFFAOYSA-N 242.0505 67.1 4;4;4 242.0548_145.4 0 0 929343.9645 0 178002.3067 58496.25344 84154.56457 0 71255.78336 106020.3791 409407.1812 137450.3136 0 0 106582.556 148696.9564 93116.68461 0 134633.9982 93622.23016 80604.23846 105421.4821 140667.9623 162383.4061 119437.3768 129428.56 0 108497.9401 80642.25135 209761.9449 157395.4429 180071.0353 120888.8485 266112.8181 205773.4362 137388.2517 189432.5493 165127.0573 117293.6568 208470.0239 189900.3405 371809.3325 229111.7976 286127.767 0 0 0 154173.3981 315762.3038 0 0 0 0 0 0 36713.0233 0 0 43034.15529 204411.8711 0 89803.64314 0 0 0 0 188770.9691 189887.4411 82387.02247 354251.9175 171107.7484 194503.7758 0 133248.6574 152339.933 478447.9479 103885.4434 63572.48944 290339.8333 267394.3538 482739.6346 320059.3682 92458.23352 343445.8937 83071.55443 171828.3083 0 240905.4613 229521.4059 340798.8256 266893.1291 167017.1849 164514.6248 195832.4567 0 0 0 0 0 0 0 0 103775.5674 198913.4634 137895.3294 477304.8119 259362.6444 423957.5907 238930.0997 271556.9821 145057.0044 726682.0464 114401.5523 0 0 270387.5598 99984.89743 0 0 0 212769.459 58592.32387 320884.2105 255340.9928 0 100144.5526 267889.4747 255799.6385 543490.7972 0 244342.6174 223480.4551 238915.1709 427457.5638 250945.2919 70296.08482 177860.5443 102890.6216 265135.9413 234133.8094 0 0 0 0 0 0 0 0 0 376884.2031 0 0 242626.8379 0 0 0 0 0 174886.3912 0 0 105388.6285 122030.124 136967.7481 0 157552.1981 495385.9588 127045.0347 136936.8642 156397.2278 0 161085.4481 122464.1414 166964.2319 178733.2989 279888.1576 106460.0371 0 319647.3499 132540.6172 124486.7085 139685.203 159262.6407 213788.0623 114264.4651 0 365515.2031 0 0 141360.819 0 242.0548_145.4 C13731 NS-102 M-H2O-H Unique NA 242.0548 145.4 4 242.0585_145.7 0 0 0 0 0 0 0 0 0 0 0 69147.83091 0 0 48211.64561 211387.3603 106369.955 0 566428.0319 229620.5198 0 54067.35325 93601.67476 91221.69306 31002.37488 68543.879 0 33544.79461 410308.6007 124433.1449 94755.83969 118914.3232 37107.84625 192528.4683 152272.7428 77833.37995 114697.0412 0 94102.83068 123126.7198 121749.457 237494.0823 135009.5296 189225.5617 0 0 0 0 0 0 0 0 0 0 432368.1745 0 0 0 0 218988.922 0 89477.844 0 0 0 0 144408.6529 112849.1987 0 131248.5127 0 0 0 0 104028.236 155360.084 0 121427.0236 119341.3617 0 155086.4688 142687.1289 97506.96019 134903.5386 0 116794.4432 0 116988.1118 140190.2481 141277.2032 0 109421.1619 103706.8576 111416.1874 0 0 0 0 0 0 0 855091.3562 99006.73026 103062.2287 86578.63544 172700.326 110481.8886 154891.827 0 132216.2603 0 740391.6698 108039.1964 0 0 147821.1231 46571.27283 390985.7077 54091.43965 445143.1669 0 0 135730.2429 120152.6203 0 68828.84375 120893.0364 0 169404.2649 0 136035.051 130071.8011 0 158417.551 138224.1278 0 107073.5792 0 131795.9163 0 0 0 0 0 0 0 0 0 0 0 0 272485.6118 0 0 0 0 0 0 152389.0817 0 0 720142.1776 0 0 0 59365.81495 0 0 0 0 41181.77548 60933.46006 438339.9965 85140.21822 65406.23805 143159.1822 324806.4379 0 192457.9191 41739.73267 0 68364.48416 0 104132.2226 405455.931 0 0 0 0 0 0 242.0585_145.7 C03519;C05620;C09933;C09986;C13731;C20126 N-Acetyl-L-phenylalanine;N-Acetyl-D-phenylalanine;Cantleyine;Rhexifoline;NS-102;Methylone;2-(Methylamino)-1-(13-benzodioxol-5-yl)-1-propanone M+Cl;M+Cl;M+Cl;M+Cl;M-H2O-H;M+Cl Multiple InChIKey=CBQJSKKFNMDLON-JTQLQIEISA-N;NA;NA;NA;NA;NA 242.0585 145.7 4;4;4;4;4;4 242.0656_19.8 0 0 0 0 2710909.409 2572385.118 0 0 251579.8889 152550.622 74402.87036 137882.6855 0 126586.3476 0 86245.29521 8123.234006 0 0 0 94300.902 119209.2325 0 12539.13904 2152938.915 2133125.42 89448.69825 263373.3482 131658.7867 189713.3031 306162.5699 153256.3412 33993.96879 0 120417.1234 10044.09012 0 8106.765761 223143.5114 198514.1529 0 94060.46562 0 130942.5278 2164133.369 2164041.367 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 514924.9644 118976.1352 0 1567183.151 1704680.355 0 0 0 0 0 859803.3857 801599.4961 0 0 0 0 0 0 0 0 410954.6904 0 0 0 0 0 0 252331.7094 299651.5634 1138349.497 39585.19909 0 0 0 0 77492.14978 0 0 0 0 0 0 917717.4524 0 0 0 208764.7818 279039.0605 116859.3107 892057.0507 99984.44058 0 388258.9277 0 0 0 0 0 1005400.549 1019497.296 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1979773.348 210706.7837 337277.6961 649708.4477 0 284714.73 0 0 0 192118.5619 53556.13199 2567307.93 0 0 23710.64602 817882.1588 275432.1943 0 491621.7485 135695.6537 0 119652.8175 0 99478.40801 597169.4037 1164941.267 993725.5948 0 0 0 0 242.0656_19.8 C11102;C11104 Hymexazol O-glucoside;HOG;Hymexazol N-glucoside;HNG M-H2O-H;M-H2O-H Multiple NA;NA 242.0656 19.8 2;2 242.0771_20.4 645861.978 1900722.375 2020990.806 1740099.156 185266.3439 244231.1436 144046.0201 113808.2074 324881.2406 110315.1533 110069.972 499489.2722 496469.6985 109319.1043 91157.50864 110811.4895 114360.3847 0 73363.16544 89586.16674 116656.6217 114662.9654 243711.9514 134156.9551 216366.187 167398.4983 156508.4496 115731.4779 115053.0738 135597.1354 123207.4292 83310.92845 185427.374 109232.0961 85466.39397 310313.213 265943.1928 201696.0871 108784.5883 159341.5401 122324.1013 248553.2428 162960.0418 86904.7562 211718.9109 171041.6739 2254184.697 6221924.812 3825286.093 1386035.81 2914759.647 4715995.572 0 102665.4501 77186.70879 0 0 556515.2014 48156.78443 101958.3214 0 21286.21392 0 0 0 0 0 57876.68025 83674.5426 44577.40593 149879.0274 27684.49518 0 25438.79281 56057.75425 39078.65518 0 0 0 50821.7337 93158.46185 80659.07281 97469.80027 125455.6925 0 1112494.588 37102.41147 30857.44289 51656.54288 78954.37036 0 82697.63484 120804.8874 114692.085 1428390.801 1583122.866 2097416.743 2748854.242 5433262.586 2234970.647 0 139648.7524 447297.9739 0 313478.5027 0 0 0 0 468997.3234 0 0 0 37414.73955 0 0 0 784997.1964 0 0 0 0 0 35130.98518 26958.39074 826849.2621 0 92187.2516 562577.1493 27251.51192 0 0 151610.0779 0 293505.1137 0 0 0 0 0 0 0 2579962.593 0 2386766.27 2386746.502 0 0 0 0 0 256457.3912 389285.1788 92538.64629 70367.40545 67532.81761 26590.40919 102623.0311 584003.6087 145601.187 101439.8292 91800.25079 170345.6498 36643.83443 0 96483.77589 669423.4992 0 0 0 22336.94787 73595.20046 49019.64617 92679.33316 150771.6403 227417.3453 177203.9244 52508.59647 181659.5705 50189.15849 342840.8184 76471.27829 67361.59242 109013.7535 90998.25135 96294.2277 53275.6348 4857415.717 3825469.895 2263845.564 0 242.0771_20.4 C00475;C02961;C05711 Cytidine;Cytosine arabinoside;Cytarabine;Cytosine-1-beta-D-arabinofuranoside;gamma-Glutamyl-beta-cyanoalanine M-H;M-H;M-H Multiple InChIKey=UHDGCWIWMRVCDJ-XVFCMESISA-N;InChIKey=UHDGCWIWMRVCDJ-CCXZUQQUSA-N;InChIKey=QUAADUAOVLZBJM-IOMOGOHMNA-N 242.0771 20.4 3;3;3 242.0889_44.7 2776203.153 3363773.946 3976953.114 3939314.502 0 623385.2044 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4140207.889 3967204.742 1105652.781 2604325.335 4827454.818 4805557.99 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 566483.5959 0 0 0 0 0 946439.5578 405368.7155 0 0 0 0 0 0 0 0 0 0 0 0 0 4575084.334 4778744.534 1830039.437 1059236.783 4261199.561 4454040.098 0 352339.2614 0 0 0 0 719660.5052 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4006097.302 3903298.202 2183511.311 1916959.407 4214821.58 4159485.338 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 4367409.018 4194624.023 744384.2515 3453917.952 242.0889_44.7 C06997;C09641;C10257;C10261;C10337;C10366;C10367;C13628;C14131;C20154 Fenoprofen;74-Dihydroxyflavan;47-Dihydroxy-2-methoxy-910-dihydrophenanthrene;Hircinol;Dunnione;Lapachol;beta-Lapachone;45-Bisphenol-o-quinone;BPAquinone;Equol;3-Methoxy-45-dihydroxy-trans-stilbene M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple InChIKey=RDJGLLICXDHJDY-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;InChIKey=ADFCQWZHKCXPAJ-GFCCVEGCSA-N;NA 242.0889 44.7 2;2;2;2;2;2;2;2;2;2 242.0998_26.2 974304.8155 7277450.434 1072958.895 941677.4913 0 0 0 0 0 0 566197.4455 0 5182825.098 0 0 928232.1088 5491474.814 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 1122268.426 984714.1754 8312767.655 7789830.66 1440462.21 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 0 2692390.937 1202268.678 7126936.581 7907296.774 1041573.937 1371923.7 0 0 0 0 0 0 0 0 0 0 4954607.723 0 0 0 0 0 0 0 0 0 0 0 0 6404280.851 2306667.912 0 0 0 0 1798226.34 0 0 0 0 0 0 0 0 0 0 0 0 1038066.227 1614921.826 7893514.792 5740252.528 695062.2537 701283.1855 0 0 0 0 0 0 0 0 0 0 5460654.631 0 0 0 0 0 0 0 0 0 0 0 8235972.624 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 785117.0723 526194.5266 5794938.917 1190717.994 242.0998_26.2 - - - - - 242.0998 26.2 4 242.1749_263.3 0 536319.3036 411837.0485 359705.4797 7072505.915 7246288.655 1496885.791 470347.1235 1741288.869 919488.9698 6044834.24 0 4516766.068 211859.8698 0 0 498350.4595 209468.2453 0 37639.23623 0 0 0 0 6462806.766 6536462.782 625298.4522 0 0 378240.1782 0 0 131734.4466 0 2357704.121 2123112.67 4335585.419 24614284.81 42590.10948 0 0 33608491.65 6937841.988 2773154.542 5005430.61 6142139.102 122088.6163 0 61099.84267 1135438.291 2282379.026 2782295.252 5464801.831 4642508.646 31523706.9 10377277.7 0 0 0 0 0 0 393080.2211 1649086.366 0 0 3026978.414 3441403.555 0 1281584.477 0 1273485.682 3263191.016 4615294.741 0 0 0 10575942.13 694099.778 4928630.322 0 1463347.802 0 0 0 0 1493308.468 398392.2506 1494042.238 0 938383.8548 7832114.01 3282814.496 4503486.473 3812563.563 3552187.276 1438399.608 7745581.61 7370965.998 6199327.57 6934635.092 3148475.237 0 239891.7125 1978119.661 2427260.62 1447128.491 0 783202.2531 2063503.096 2507798.754 0 334871.9207 522206.6454 3876811.678 0 1731238.492 1494067.922 1643157.07 1246709.915 3384621.372 3526401.036 2018200.299 13760216.99 0 0 2599101.148 1047111.963 998684.332 1645905.817 0 1307328.478 1778914.717 923173.0053 1899704.999 426188.1583 7838843.659 715144.9992 4777713.135 1034433.425 1758582.911 1774032.5 7883706.534 5023846.742 5650804.101 2643060.042 1485982.367 1480002.899 2238156.015 3849738.006 5353082.622 2821923.718 0 8701116.927 728979.799 0 0 2277847.794 0 549480.2942 1596717.994 0 4793654.562 18454701.65 0 7225153.091 211892.4539 2202653.806 1869847.005 0 0 1408691.482 0 0 11753347.85 702097.5435 3682578.371 4505899.374 3130920.38 0 718554.4578 784511.6749 2547916.658 4548747.061 6573869.933 765135.4398 961266.483 4632401.869 3011764.772 2350840.673 3676343.304 242.1749_263.3 - - - - - 242.1749 263.3 4 242.1749_54.3 150882.4173 580667.8855 296170.9532 492317.1813 1454698.928 1398281.667 477482.1433 216257.3363 531795.6525 297843.0574 498085.9914 168907.3156 561884.6155 138563.9416 941186.5135 349219.2943 342858.4115 475368.0607 305110.1782 305925.0631 413203.8653 118908.4632 479263.8306 475963.5769 1355021.465 1384240.448 478885.2524 109319.8419 363100.0885 280219.221 254965.8901 322702.8209 461376.6706 94011.42924 1198877.519 526518.6497 335757.7921 1194512.426 146868.1519 65584.03748 125250.7108 3467877.336 708597.529 772326.4736 1470059.398 1415255.904 195365.6553 280344.806 282251.0656 688227.1181 338023.8594 553143.1924 494566.4567 638841.0049 2362118.802 535927.6054 1068802.948 553108.2301 247310.816 62270.96604 220621.1888 366903.8378 418960.8477 361046.9081 177826.5857 217146.5309 692479.8731 485642.8867 306583.0783 211429.0785 1573271.791 0 855802.9256 557845.2502 1367921.074 256206.8625 593822.2042 1737676.443 840409.0978 810623.4471 207835.4001 764742.4908 189968.1753 259299.9106 0 281876.26 69059.60392 498029.9564 1011842.661 263361.4888 112950.6844 1110196.827 1228495.128 700452.0222 359626.0996 344888.373 935553.4272 827368.6322 657326.7476 535183.8035 635977.9586 543109.2329 223444.7131 249494.6841 4180416.201 420431.8037 337599.5207 277917.5625 268262.1571 481522.8256 249057.5793 306752.094 243510.5902 401614.9029 310185.1188 274882.1739 408285.8231 336125.9058 339902.3438 510217.9262 564981.0721 560912.1244 249604.237 717624.7101 233621.6934 353978.594 606386.5165 971709.1232 782997.5147 318819.1375 286073.9013 536578.1125 649530.4208 458618.9026 233100.1185 382590.3312 596240.1521 353306.1535 1158639.115 637347.1848 653714.0856 646610.4869 613598.9303 506120.2069 952810.3344 1086617.685 464928.9281 524928.1376 1091637.09 1308141.669 315705.8658 253740.5161 0 187742.9634 267286.3739 266397.5913 196038.017 311015.5281 902058.1905 325941.5157 173661.432 277590.3916 0 1011389.716 124090.9553 185532.6521 336464.9116 707622.9167 1228967.145 175303.0127 137655.5955 433510.8775 232457.8174 115385.6944 584041.5696 980098.2586 510348.4972 1012212.384 1153047.984 411614.746 366702.3014 947521.3347 263432.9793 2396717 862560.3325 1071022.293 1201149.678 236177.4813 79799.45643 1102857.688 264731.2179 242.1749_54.3 - - - - - 242.1749 54.3 4 242.183_110.8 513422.787 689448.5482 569052.9804 587330.6136 0 0 0 0 165653.3284 0 45775.12064 0 165970.3163 0 0 65960.55413 159691.5223 0 0 184838.9984 0 0 0 151905.9519 180284.6914 0 172043.984 0 202249.1445 114771.9414 160253.2075 0 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5887848.147 6186879.76 7524586.316 6037863.613 7220935.205 6556518.275 6417860.917 5387085.464 7273987.528 5731797.772 5360560.348 5179477.915 8075119.935 7218127.016 8222605.071 13621713 13739820.27 10066502.32 11237339.79 13476078.89 13576033.71 4651314.476 6206184.674 6745345.672 6728281.509 6214272.702 7097381.276 7068549.57 7484705.498 5654369.528 7705035.086 6347154.022 4952979.153 6172776.841 6525825.388 6369320.172 9271498.208 6688326.701 5395833.828 6707027.483 7306541.229 4536203.802 7511323.19 5691057.603 6752112.797 5225003.572 7030464.541 5710956.203 9560871.985 7121818.978 6187717.553 6844141.195 7369653.864 6995215.449 7145515.674 8423809.342 8624769.692 8159765.378 9219174.446 7566582.959 8819234.602 5828203.338 3859537.824 15124230.34 14681875.01 10616429.42 9874492.678 12159887.04 12198959.95 7035265.881 6162047.41 6820522.536 7329708.675 7964300.884 8003903.585 7314033.568 5855392.679 7219696.624 7076102.024 9105422.473 7469285.744 7221938.265 6919200.542 8996516.164 14320636.68 7096922.742 9277576.497 7448650.806 8391409.299 8544193.846 3519337.454 4116752.149 3942449.56 4071157.219 5463643.073 4332663.784 4032208.656 4354745.495 12111079.5 4450150.952 4330670.098 4298210.046 4713675.776 4313379.937 8994759.634 9731267.776 5085248.377 4736893.386 13121652.75 12771202.44 10093592.72 12646959.45 242.2194_249.5 C16537;C16665 Pentadecanoic acid;Pentadecylic acid;n-Pentadecanoic acid;12-Methyltetradecanoic acid M_[-0];M_[-0] Multiple InChIKey=WQEPLUUGTLDZJY-UHFFFAOYSA-N;NA 242.2194 249.5 2;2 242.7889_31.7 0 2259048.755 1578128.018 1288087.892 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 2200351.901 1913351.58 1896552.591 2751579.512 1639280.289 1480507.101 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 0 0 0 0 0 0 0 1228455.194 1730342.491 2500110.868 3749910.917 845332.134 1182613.422 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 1645128.633 1110114.806 2887767.515 2796938.223 1822985.633 1615650.87 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 767463.942 934013.7483 3168830.727 0 242.7889_31.7 - - - - - 242.7889 31.7 4 242.8715_102.9 1124314.055 952067.776 1225786.127 998456.8292 739080.5551 0 903178.4063 918193.0475 822403.332 722438.8565 665251.136 723891.1028 807295.9095 830492.4271 838401.9327 788857.9174 906049.6488 971981.9065 914115.4491 1006293.862 599316.4891 970692.1271 1147062.594 1179065.768 950360.6799 768307.0603 1164256.202 913570.3092 924059.3737 1074964.362 1107782.26 1147718.434 1083941.052 999402.1631 970569.8788 663050.8655 983864.6814 874522.526 580064.7692 1034544.77 994474.4013 951971.4109 903863.3154 901718.5942 815333.2382 789577.4701 1012998.405 1213212.47 1078946.392 813913.7514 936298.337 938901.4739 843422.3514 783630.4328 545354.4027 856103.6692 1012385.788 1052301.237 1036863.844 811335.9143 801413.6344 858956.8403 762052.2719 2054482.955 1377955.918 938114.6751 1189159.774 1047008.807 1020313.72 1047378.047 1007023.385 857006.9378 785795.041 834192.5092 972264.5216 960801.9214 1000685.917 542224.3021 905661.5059 732099.4452 707632.7847 920269.9336 509138.8676 376394.8412 913177.5765 707935.4698 687652.8373 919030.019 738062.4315 861703.3423 698669.6153 883212.4418 793560.69 873679.9145 849107.2687 840992.21 820052.2404 1099520.292 912173.4096 768260.997 1099135.006 1063094.59 949333.7391 1108193.325 1076085.412 721434.7156 1037090.56 1113555.477 1026894.893 449359.4921 884589.0599 790418.1903 907890.0586 891237.9399 968249.7918 951190.6471 980073.7776 1024661.954 989115.7377 785898.0712 1119615.45 825480.5388 761908.7229 1014446.485 784976.8278 733438.43 863511.0989 694232.2084 1032440.003 962282.1583 950524.6828 991057.2365 970711.5347 970060.4223 999097.0216 905150.8664 946089.8003 977683.7108 840135.4106 997138.3033 533938.0233 851613.2845 981765.5936 624667.5756 903931.2953 702934.3147 933215.836 910827.224 761446.1517 597234.8107 789606.19 588782.8966 1105995.722 843279.6464 492576.4602 1096415.406 1123265.143 846250.1411 1001478.001 841163.2475 1035340.384 962589.2824 946819.015 897760.5463 884912.7756 1010496.696 1035981.853 927828.8426 1189666.15 924362.6674 895410.8859 910597.5512 958500.4785 938656.659 939061.7265 816455.927 709350.7986 1005393.204 1316086.672 899954.5496 926947.3835 825579.8135 882506.5941 633044.2541 0 634638.5063 544498.6615 944152.6573 822942.8378 728547.3176 1106798.679 242.8715_102.9 - - - - - 242.8715 102.9 4 242.8776_96 284642.7704 0 0 0 363505.5015 465820.0925 470517.8118 477576.7521 442338.1123 555586.8878 563371.8488 476171.3711 434257.1716 518277.4351 444526.6206 537261.3952 469562.668 467248.4554 492256.2978 505555.8818 444939.2511 586953.7656 378712.5873 535769.1355 447031.3048 476775.5178 438518.9303 402070.9525 523247.4556 564997.9958 460688.8501 502310.2039 293184.5687 538529.4069 496266.6478 437860.4626 451939.6919 440593.5735 331904.6256 389123.4101 389070.1337 360111.4855 418676.6292 400423.2164 314409.7912 307754.0796 0 0 0 0 0 0 422664.0557 470062.1936 386538.9094 448143.7737 504302.5125 469611.2882 497949.5899 452962.6918 485092.3744 519092.2816 522240.7839 375800.8781 231005.032 364721.2842 400083.5242 376820.5797 316718.7335 315675.8812 456897.9635 405094.0593 330929.3777 362202.8386 414228.6338 440238.326 472594.886 413759.2078 465943.4967 440301.0111 483361.4104 479421.8647 351695.6025 443788.5829 448624.9532 477960.1618 445393.8205 453566.3922 425210.2823 459945.671 411957.367 478773.9998 297882.9253 396706.3637 0 0 0 0 0 0 389431.2032 387020.2788 386539.03 412849.9599 427896.9694 419224.5795 410918.3571 475691.4741 386319.0542 430557.053 413072.6889 401386.7123 458321.6406 420555.4472 482455.663 441567.1338 377842.4124 334721.3624 417794.8741 481502.8013 264948.819 352895.1126 442132.6287 399774.4737 337167.2516 430060.3866 399764.287 428793.667 415246.0173 454970.2437 447919.7283 399419.8693 432361.1854 401414.2436 483006.5662 447773.8119 466484.4244 372841.0589 420863.2482 425539.4559 364721.2241 270508.5093 0 0 1228455.335 0 0 0 415730.2958 476506.0263 561043.2024 503928.4795 454923.8971 470226.9984 503721.7082 478145.9922 532383.7742 451699.1585 466249.0362 462269.0448 510425.439 495198.2282 546001.8624 481658.4655 385236.3055 468617.0641 482522.4812 360916.2327 401167.2285 260783.3507 552100.7011 294212.9245 314132.7672 296233.7634 182986.0245 420570.4474 0 0 417302.6907 327067.029 288906.2693 256516.6392 361405.057 230669.8277 396703.6887 288301.5801 293174.1983 0 0 0 365671.7685 242.8776_96 - - - - - 242.8776 96 4 242.9073_184.3 0 0 0 0 146593.2073 252111.3186 351786.1273 355227.8702 395987.5265 440930.4258 435952.5985 400009.8367 424089.2697 452041.1674 408067.8962 367648.9199 399680.5798 398841.3106 378298.3658 420278.9606 405277.2757 457337.1643 413936.397 397738.9718 430656.2656 374157.12 406148.1267 344077.4834 415259.4723 210812.0841 387088.182 409918.1185 378427.7168 427871.3567 368320.8729 317386.8413 417535.3769 405950.5725 492883.4739 452768.8924 453451.2606 442299.1939 464745.1093 526915.5376 473605.1446 391365.8343 73565.02768 110903.2677 0 0 133812.8942 123752.1516 177435.5772 239119.6408 394705.827 446421.8126 459533.2678 411274.2428 450452.8011 466607.5888 448388.2684 436442.582 510266.5175 348891.8331 435965.9747 399012.3489 411016.0942 427698.0036 445351.1683 399566.0399 325845.1014 471559.3182 321123.9672 355778.2009 416549.724 400730.8247 364114.7274 406637.4087 382632.5423 366890.7267 441901.4241 455126.045 462525.7578 401238.9215 417870.6444 404586.9807 315298.4032 371725.6825 413041.921 415400.028 365707.9011 350543.3937 399632.6272 310603.1822 0 0 159165.4143 29932.65362 0 0 183672.3258 263868.228 362614.2056 401910.8216 456661.3688 398642.4056 350527.0346 354916.2346 464374.6001 515000.7983 364285.0383 262273.0185 424538.1088 332558.2068 508178.4291 321199.4606 296620.2122 377670.6909 348587.2816 331680.9094 289229.1426 272609.3249 408616.1952 359231.5069 410150.0244 429830.04 352483.7436 273502.2218 486970.6885 414380.8564 386001.1163 414433.4197 441400.7347 398590.1814 346412.52 435685.5847 569004.9475 360602.2205 446604.8344 328895.0578 452559.4015 428468.8217 0 0 108198.6371 126419.9929 0 0 104455.3289 296979.8152 318726.1806 311643.2748 352077.1856 391588.0713 412029.9254 429010.3529 259816.2579 238353.0371 425129.8195 506670.522 580588.43 378689.1505 360981.0611 362834.7014 535689.8763 466446.1647 419816.0726 410424.1192 380408.4786 413264.8056 377455.5904 397081.3411 345299.5349 366690.4844 311677.5954 408265.5539 337845.7031 350262.156 239104.4594 420672.4366 416698.1817 333262.5882 446679.8317 379016.5159 228342.6535 413744.3034 374714.5656 0 0 208152.7586 0 242.9073_184.3 - - - - - 242.9073 184.3 4 242.9075_33 10284159.79 1260546.638 11921668.61 12143198.83 471933.2423 0 640647.8797 0 0 0 0 0 0 0 0 0 0 0 0 557560.7639 0 0 215581.0654 0 0 0 0 0 0 509350.4956 0 0 545434.1196 0 0 276130.0376 0 0 0 0 0 0 66892.88716 15113.50897 0 257817.7659 10471117.45 10695579.17 1685962.895 215623.6252 12609696.89 12915435.57 264150.6962 242248.2811 258078.9254 247914.9702 283367.4163 247283.3227 242978.2556 238659.5054 275194.8211 264793.7992 263111.4213 394072.4619 525665.1499 254672.1659 514649.9821 248278.0481 193170.07 262134.1975 238631.5029 447298.8626 239062.0414 238279.5623 237213.876 239326.4742 233554.1393 232575.0062 248573.3473 266229.2459 282804.8205 296805.1191 191617.2037 470505.3034 437112.3144 322532.1037 243808.148 239011.7642 248769.3649 234820.2981 301786.0649 242346.2899 441733.6826 432918.3026 11458552.67 12871670.52 195119.7445 156520.5944 13083735.56 12735603.62 208036.4247 226529.3895 226658.781 222759.8115 218705.8126 266042.2585 233959.1837 277411.8826 408424.1472 267388.2502 559208.87 235767.8601 283879.0524 230274.5314 469353.5071 264290.0657 204137.4552 227986.746 234540.4438 212105.2455 443205.2143 395903.62 221443.8643 247238.4336 206841.0558 210046.1986 590365.3737 206561.0415 187703.9378 205265.5244 260274.1231 206197.3032 206771.7533 225848.7824 336094.3176 207185.5656 204727.5284 445376.4271 207424.7195 251859.6719 250159.9567 197061.3844 11906928.59 11844098.02 840603.2617 807270.7421 10950792.15 11150731.05 209519.294 62190.53319 162140.6546 79498.01829 93281.27235 80393.76951 315234.2817 55236.04643 82918.84506 97219.74904 111660.5159 81506.38682 67568.81211 305133.6652 63826.45779 274830.5585 82594.17453 82478.82692 53813.84492 63090.99889 105788.7881 57457.50946 56018.96442 76765.19132 86505.93583 53227.3636 66164.21133 65589.35906 61977.75299 79289.00967 107118.5858 58371.49 66264.78691 94701.58806 76983.94319 68611.96941 70947.83715 51587.35312 66545.14132 10400928.19 10326762.82 1074320.897 11750969.23 242.9075_33 - - - - - 242.9075 33 4 242.9171_30.9 4391806.098 1720048.077 2249702.922 1907511.608 5410183.906 3827389.393 3518606.457 2481888.597 3849514.569 4803711.697 5297060.123 4439935.829 2033843.002 3549506.401 3140544.301 2502754.804 1733685.36 1580935.662 3016295.778 4851649.835 2291062.68 5118538.041 1549033.834 3343573.634 3567967.932 3826226.735 2728957.682 2788577.875 5604323.668 2490964.367 4430827.441 3559579.946 3896838.632 2905058.137 2312951.318 2889641.809 3276847.023 4452865.039 2756618.518 2556175.438 3121724.496 4700659.148 6663169.785 3584163.474 5419671.884 5499314.606 2009978.333 2080983.69 1896461.091 1803254.303 2059772.907 3792511.815 1976696.422 3818332.12 4976746.841 1292938.971 4703964.402 5253335.702 4197572.573 4516814.671 3306959.428 4756431.834 4873915.82 3566752.331 1787502.293 2913191.066 3038548.883 3467662.123 3161532.081 5317343.831 2350127.741 4137815.268 2220983.439 2841760.035 2972977.37 5303225.888 4137499.547 2233972.251 4063838.889 4303333.172 3636259.672 3359265.194 3336200.475 4667373.311 2413301.799 1785303.116 3621798.822 3651811.592 3639404.202 3831355.367 3542655.264 3346960.748 2274224.045 2721850.683 4424122.629 1723286.099 2282392.573 2912541.465 1748368.835 1895594.698 2710005.429 963858.2042 4765114.861 2088778.771 4245221.316 4550487.427 4498496.317 5659319.165 3119946.755 2999599.239 4762563.761 3706374.805 4511051.053 2821643.876 4022465.539 4050887.858 2603469.183 4038514.142 3243215.456 4277948.983 2488961.844 1602159.61 5063720.902 4135481.201 1166548.199 2545973.605 4704141.507 4638052.056 4553286.836 2413845.168 2789512.295 4439472.858 3785168.928 4186278.676 2806982.361 4339290.959 4667691.048 3607635.579 4014243.213 4512900.016 3628211.142 2706037.253 1229528.863 1054828.933 3348306.469 2984346.824 1036530.478 2375105.875 3981391.361 2533034.378 2515009.341 3358344.559 2218166.085 2844367.22 3260732.297 4212298.604 4301737.904 3852608.714 2906812.088 3819780.508 6536699.642 5264594.082 5241198.334 3846735.366 3599786.749 2484254.487 2771105.222 3375096.119 2911752.428 4559011.121 3007022.921 3862507.031 1367551.77 3044969.552 4618479.311 6309045.667 3295119.818 3098012.933 5632067.858 2398062.003 4190430.34 4784510.875 4105365.295 3745226.322 4813032.361 3729784.156 3222052.251 1540363.021 1688385.249 3513542.647 3146000.692 242.9171_30.9 - - - - - 242.9171 30.9 4 242.9408_124.1 910803.1994 676169.4144 541025.0863 473510.3611 675476.995 703476.9597 452099.4183 536067.327 616750.1852 344328.4086 395656.1962 422412.7793 490130.6803 399610.2401 485969.8566 279713.1053 336179.303 303044.5322 417267.6117 296200.5269 438258.2374 351261.1626 596103.2915 225431.8357 557526.4733 575831.2143 426290.6886 549700.3766 455804.3354 526309.9342 462896.5666 370337.6111 411199.819 410938.9791 311320.2285 487206.9313 431743.0975 329975.0085 493615.753 445042.3262 339132.785 359175.5574 624509.6078 233864.7567 456888.6904 407753.9397 515621.3566 479442.5532 439434.044 325259.3374 532299.8247 290806.2511 353704.832 658440.2887 291364.0678 389141.2086 335175.9921 432851.4064 481484.3766 381560.9054 265677.6329 451086.1283 479686.4842 1389136.005 883376.3438 913158.3073 756319.7486 396026.2161 356979.4376 477953.3807 614393.7022 327757.6612 593686.5325 564754.726 497023.8401 304597.599 230338.8347 353008.3511 420565.0181 341106.9433 615172.7494 522406.0831 519494.5325 465272.9256 335891.0405 302924.1487 443840.0411 279859.6896 372649.6641 519350.3376 348895.4401 397889.2925 398853.2252 450082.2951 444661.7542 323276.1645 520454.5146 464278.8805 257284.0796 568889.5826 596044.1157 316303.8818 175831.6476 628475.9494 543035.4588 429848.3455 506796.065 308539.2579 596058.2456 382308.8828 473723.5986 273631.0402 460348.937 214165.4615 404940.0154 0 585100.7135 346987.7065 497916.772 402584.1916 855731.2454 935286.3926 367870.8301 527749.6104 782958.692 458618.2486 508852.6534 458254.9727 427615.3609 583741.0497 509755.3736 367111.4604 741987.5952 818804.7268 368033.5522 389487.3426 545862.3562 487237.2804 556334.0011 619069.9746 770709.183 564965.5646 462628.8694 524682.0483 530620.7208 299895.5151 259354.6485 304921.9345 441150.1344 578679.1862 282444.2187 422123.357 489262.4792 392960.6466 359736.025 151977.0604 353880.2078 298197.7072 391918.1136 442062.1855 263543.5151 282706.505 450716.7518 359799.9435 446271.3296 337841.2901 352408.5392 359236.579 520902.583 581249.8124 536062.0701 1048588.683 739525.7108 625157.4212 456643.3203 573709.6322 717592.4044 620962.1628 1022926.503 847843.1215 359970.3194 764746.6328 447239.5848 498624.337 346972.1596 373469.4681 570052.3913 516454.9567 422787.8891 526392.081 670492.617 242.9408_124.1 - - - - - 242.9408 124.1 4 243.0001_29.7 0 0 0 0 0 0 0 2379618.668 1335098.963 0 0 2256829.136 2954743.352 0 3263761.067 2126572.851 2529918.174 0 2431304.979 1083438.848 0 0 1764154.195 1291004.602 0 0 1661295.831 2794242.164 1717654.161 3376842.801 1491456.847 385737.2357 1678892.961 780090.7778 1758061.971 3023138.261 1102522.887 836764.3988 0 1268129.517 0 1320060.305 559324.7114 385893.4845 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2135865.987 0 0 0 0 0 0 2188315.488 1864137.255 1916932.167 1568820.927 0 0 0 0 0 861503.1779 2368911.1 2302193.838 3175252.438 1395896.172 3842602.188 0 0 1489736.48 0 2784137.495 0 0 0 0 1683519.994 0 0 0 0 0 0 0 0 0 0 0 0 1489588.356 3140455.945 0 1300060.013 0 0 1491830.232 2019323.992 0 1323900.807 1565787.881 1805573.177 2555525.007 0 1431553.451 1297936.533 993800.784 0 0 1667437.245 1835121.899 2008493.578 1692084.795 1018834 1554020.985 3228934.248 2515046.303 0 2055201.984 1866569.753 133813.699 4394190.148 1639692.715 0 0 0 0 0 0 0 0 0 0 0 0 0 0 971561.7155 0 816618.8304 0 1422162.049 0 2157425.952 1930640.395 2613858.863 2446165.46 0 1521818.953 0 1662106.476 0 0 0 0 0 0 2981038.888 1152520.194 2955773.76 0 0 1467388.717 0 1134359.883 2155732.408 0 2078150.967 0 2204990.054 915967.2955 2001801.8 0 0 0 0 0 0 243.0001_29.7 C05823;C19296 3-Mercaptolactate;L-3-Mercaptolactate;(R)-3-Mercaptolactate;13-Propane sultone 2M-H;2M-H Multiple InChIKey=OLQOVQTWRIJPRE-UHFFFAOYSA-N;NA 243.0001 29.7 4;4 243.0171_36 0 0 0 0 1877918.027 1534711.095 0 0 809262.1984 368679.225 546739.344 1489754.396 2004981.851 1768924.828 95337.20396 1856619.667 737047.2242 0 27860.36646 549689.5536 456439.6981 1304489.211 1451630.208 1267475.72 1713203.499 1647864.714 462059.4035 136201.007 170065.617 128865.9727 625587.0959 1073584.785 706988.6583 0 125723.702 105313.9932 1182527.933 104374.3458 0 1192089.199 0 1834820.319 125818.375 220918.4861 2301153.882 2798682.559 0 0 0 0 2447717.47 1568031.924 337104.9862 301771.5767 534661.0482 220421.1367 228695.7553 0 214552.3139 2542740.224 0 0 1786138.027 0 250142.702 0 0 217009.4139 243162.5958 0 0 546518.4797 249639.5095 0 0 850299.4547 0 333847.6338 207559.8397 292394.3779 292445.682 328855.5615 964902.2816 579119.7167 347509.6412 3613530.57 425935.7474 299922.1097 678612.5696 594158.2314 255932.7363 0 1348552.978 1128839.499 2572490.19 0 0 0 0 0 186394.9346 577180.0928 1473151.898 673003.8696 4756756.121 1315517.946 0 217218.6698 479378.7556 1715670.91 147609.4165 225191.8091 772485.3142 1043286.389 300851.0214 204270.9451 256009.4293 944573.4739 1060021.508 360124.5459 0 0 400316.0864 0 589164.0434 639806.4066 780039.5732 434620.1533 535557.196 424549.1184 1519280.269 0 2989903.615 0 837552.4028 312254.2616 292147.1348 450836.804 637049.3969 458508.9959 478530.0753 1025997.422 0 0 1163553.511 0 0 0 71007.90263 58988.09668 1040963.231 11072.81136 0 0 412627.9142 529105.3338 298445.6336 1260730.129 80443.47381 565505.7516 696295.5698 571967.122 3262162.184 909124.5593 1462137.483 1055924.92 229763.0427 8227.09762 0 2826271.074 1023255.132 1060535.96 933785.6489 282552.4134 1071232.898 856925.9156 1561264.059 1226626.221 682916.8567 534583.2691 1701983.614 506778.7518 680917.8647 455895.5334 513927.998 421004.6425 1943492.243 0 0 0 0 243.0171_36 C06585;C18534;C18855 cis-23-Dihydro-23-dihydroxy-4-chlorobiphenyl;1-Naphthaleneacetic acid sodium salt;Flupyrsulfuron-methyl sodium M+Na-2H;M+Cl;M-2H Multiple NA;NA;NA 243.0171 36 4;4;4 243.0262_25.4 848233.2796 0 0 0 0 0 0 0 271513.1547 0 57820.03078 0 0 0 110028.5004 110521.9435 158600.5284 0 274498.6778 0 0 0 0 0 0 0 19001.12611 121532.2071 79636.60922 142420.8046 139357.1358 0 0 0 0 0 0 0 0 0 0 0 289068.4213 21808.15722 416155.6223 0 0 0 0 0 0 0 0 0 0 210887.8632 316396.4568 0 0 0 0 0 0 346430.3483 141867.7699 0 0 0 129956.8233 1548314.996 0 0 0 0 0 0 0 496546.6794 39100.2474 95477.51407 87042.80711 159064.038 60487.93813 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203709.7721 0 0 123168.2187 119835.0679 159385.2825 124596.5544 0 189085.6473 0 0 0 0 0 0 0 171072.8082 0 0 0 143752.5251 122497.9284 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131390.1025 0 0 0 0 0 0 0 0 0 0 0 0 131905.6163 77858.16966 47655.04951 0 0 0 0 0 0 0 69468.80882 0 0 95164.24805 112930.8057 0 0 0 0 0 0 243.0262_25.4 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 243.0262 25.4 3;3;3;3;3 243.0328_62.6 1468893.769 2297529.872 1527956.072 1232150.421 765000.4916 745533.7712 172095.3747 0 212067.8722 0 240502.9503 0 0 0 245207.4319 63760.42116 275296.2672 0 266650.2753 0 0 0 0 0 694991.9675 778252.3112 133139.3017 384828.1237 230205.2322 147142.6314 114194.4311 0 0 259699.098 0 340083.6828 0 0 0 0 0 0 304830.6101 186298.6234 415959.788 0 1276520.268 1435541.524 2756351.098 1075516.144 1571654.246 2217092.404 0 374195.7418 0 205624.8992 0 0 0 0 0 0 0 0 0 0 0 279434.9546 225394.9098 0 0 0 302180.1474 446037.1818 0 0 2871458.349 153752.8231 214035.5429 155051.1405 140682.0125 228349.3727 239850.8349 0 0 0 0 0 0 206628.8062 0 0 422001.9314 591039.0987 1930802.089 1769245.716 1102810.487 2333092.19 1694363.718 1513755.568 286759.1397 456562.4979 0 0 0 0 0 0 0 205919.3499 0 91522.01411 456271.8371 127295.1361 223300.5792 306997.1084 0 175915.0369 307788.1141 0 0 0 0 0 0 0 176521.2925 416080.8614 0 270427.5189 385701.1114 0 0 0 0 0 0 0 353517.3175 0 0 0 1922116.855 1780633.45 1689829.03 1774127.672 1847134.447 1558295.902 0 0 0 0 0 0 0 0 266129.3042 349760.3485 72137.19477 0 0 286801.0345 0 140158.2027 0 0 0 0 0 0 0 212983.7054 236830.274 0 0 0 0 0 0 0 0 0 93896.95265 142866.9423 196834.823 335269.7443 0 1370777.895 1937759.557 1936234.648 1850533.291 243.0328_62.6 C17214;C17215 2-(3-Methylthio)propylmalic acid;2-(3-Methylthio)propylmalate;3-(3-Methylthio)propylmalic acid;3-(3-Methylthio)propylmalate M+Na-2H;M+Na-2H Multiple NA;NA 243.0328 62.6 4;4 243.0609_25.8 3504952.51 7337782.424 4305584.274 4568758.224 3842681.199 4688155.054 2805927.989 2628050.741 25605758.49 2701903.373 3884380.361 4932285.556 4573666.422 2794349.429 2660908.043 3763991.063 4365553.393 3489569.26 2971476.981 1972606.173 7216143.748 3573729.004 2286224.588 4535534.695 4728405.861 4108455.98 19252828.93 3093247.044 2075954.201 2478521.584 5106575.713 2872871.625 9413798.636 6909835.73 3048132.524 16000040.87 4958349.731 3767047.091 3998248.96 6498509.94 4471576.739 3442549.465 3336293.694 2675422.624 5020145.846 5222819.268 5328089.469 5135679.708 9165372.038 10192692.56 5009379.296 5455625.271 4140931.705 4647624.335 3916715.984 2886318.786 3383566.308 3892508.296 2221326.467 3488244.429 3024325.585 4007635.612 3789289.973 3863600.057 2575155.781 3015094.582 2526392.169 2496313.976 31751146.8 4941703.467 2553858.381 8837076.828 4702910.919 4119335.152 7982297.605 8508412.323 4289985.581 3571908.224 3510028.852 6424299.233 4611516.962 3773003.278 3175269.16 7271938.138 3003126.774 8684065.418 4478654.154 5440888.501 4989412.639 3707034.778 2592560.386 5366627.5 4817036.686 5155232.194 5129346.372 5117089.99 8699132.653 5365582.256 4484150.961 4300310.495 4185087.908 3332250.503 3423072.049 9007341.659 4813680.339 3037562.958 4709668.373 3841632.01 3406338.895 32878151.52 8388373.636 3191649.445 4062738.523 3561801.858 4212056.63 3201704.017 3507292.446 4387272.444 3001522.794 3712920.43 4434557.196 4229872.675 3718455.788 4196859.571 9189121.804 7777262.097 3322637.496 11374651.22 5371456.092 4912028.205 4067729.704 4909933.206 7907676.517 4199873.567 9427019.665 4027229.234 3925117.257 3512445.147 4246163.551 5034951.934 4198517.994 4083948.609 4536262.287 4802044.304 5918549.725 9814025.936 5765890.342 5686745.382 5273199.224 4208631.533 3456443.537 3698630.187 4985016.415 3552838.97 3542592.196 3719215.096 4500621.881 5277769.753 4607825.096 5081601.979 4979064.111 3818702.488 4224294.791 2888220.423 962044.6547 6540916.165 2278885.27 3961658.545 4344950.817 3431745.892 4443304.342 2996222.184 4880126.367 5028786.325 3668216.789 5932053.127 5146353.355 3158619.407 3892874.19 4920744.069 4087421.414 4031535.53 3053609.848 31458911.5 6157083.134 5489749.431 4713645.546 5518945.503 7298453.976 9021341.231 6925959.609 243.0609_25.8 C00299;C00299;C00299 Uridine;Pseudouridine;Spongouridine M-H;M-H;M-H Multiple InChIKey=DRTQHJPVMGBUCF-XVFCMESISA-N;InChIKey=DRTQHJPVMGBUCF-XVFCMESISA-N;InChIKey=DRTQHJPVMGBUCF-XVFCMESISA-N 243.0609 25.8 1;1;1 243.1589_189.2 646633.5346 444600.6871 578337.9472 527582.8014 246835.2872 312029.9469 453280.884 596041.2215 531508.1583 481112.4762 376706.2586 393283.9186 477446.4513 649039.5412 284409.6739 600448.7589 517549.4034 560892.2675 434311.7477 865513.7979 451322.154 571919.7186 535984.714 308305.4854 134025.5776 450837.2886 507058.9369 636058.0982 753425.5429 372412.5935 717429.8906 617991.0958 315822.9529 464383.5129 591538.6062 651652.7606 563016.5151 385311.9095 668368.1413 336291.5396 484230.1452 440245.4267 347069.4508 255041.3584 518200.4182 364758.9847 230050.0984 283725.1766 540555.3999 264292.8076 282348.9278 508990.0362 675334.3745 728071.8446 340409.5282 507422.9512 495875.2943 472886.2867 307425.3442 586244.5406 583077.7655 775946.3925 1172875.364 435763.2867 659706.319 691586.0035 470021.1092 452713.8885 580704.0427 345626.6916 494988.1625 550450.54 347168.9831 453013.788 639761.8172 439096.4839 269810.5498 199368.1441 499132.7525 353351.0552 509730.1052 385103.7155 679454.8502 376064.9569 571485.2765 476074.7986 358760.7929 453219.2683 455657.5222 554820.3093 459183.6332 400510.6674 201500.7247 349857.5494 518313.4107 658828.3574 196031.5505 505354.4688 514050.0498 494084.7848 253231.1702 501760.8254 461007.234 458931.9855 329228.469 427263.6747 580764.9374 372638.6 557000.7523 738756.5437 195396.2866 418001.1394 662716.5603 537914.9182 493312.228 527268.8839 311114.6032 409965.376 406246.9374 509027.2904 472641.8542 831267.8545 398639.6481 628136.2547 350729.7242 661963.8795 532017.9412 440607.3039 539702.7794 521480.7361 291979.5679 504181.4598 254378.4381 587767.8012 692351.6555 522576.522 345334.2086 548203.5105 570796.3158 590296.9389 601252.8431 750047.0813 399064.8639 463963.2167 281014.5403 580471.9209 422352.9496 377839.157 706786.4444 575315.2927 198306.1723 490885.153 846893.3048 633858.3155 746733.877 564668.3132 677020.0653 495873.4905 517082.0534 533404.1109 263540.0917 234774.1671 870093.4867 369903.7665 255587.1932 903780.2181 390257.2981 426454.8129 324142.6215 446166.2672 633473.8551 287096.5069 411903.9172 303495.0277 565196.4103 393204.3512 275804.2343 464120.852 588990.4334 428808.0248 394711.1071 266079.8168 597388.1768 535577.2409 388568.6739 345897.504 481323.6667 325859.1155 524451.8299 424506.7852 697092.7552 243.1589_189.2 - - - - - 243.1589 189.2 4 243.1781_262.5 0 0 449528.599 0 1015943.716 1163094.63 112404.3387 0 149337.6018 61693.83708 947261.3883 0 612275.4522 92095.21127 0 0 0 0 0 379294.5871 0 0 0 0 1016135.876 1079859.093 244492.5756 0 0 0 0 0 0 0 203516.3686 114283.8773 691352.4151 4583101.828 0 0 0 5691142.68 1288222.799 274124.4104 774979.7318 793119.9232 0 0 0 0 0 0 298832.9483 829611.7504 2058583.526 308533.548 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237866.0654 0 0 0 0 664339.9037 0 217930.2503 0 0 0 0 0 0 0 0 0 0 0 316570.9908 96854.13169 157722.2569 0 0 0 0 0 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214119.6759 281907.9362 225368.0823 151406.9007 189888.4887 104972.9685 137787.1816 108825.8825 261642.2846 206167.3316 300588.1243 260817.6434 192953.0506 264424.0409 286146.2666 267476.0893 234619.3303 259840.3372 192088.3661 58321.30103 0 0 0 0 0 0 197877.1385 214956.1624 210962.9981 206438.4192 186522.538 190723.4021 202387.8878 168556.8841 196104.6469 179302.2147 185801.6069 170702.2624 184529.7974 176441.5397 186658.0167 178499.5866 165581.4748 179017.1716 190576.3988 191263.7803 187803.055 195614.9772 207580.8965 196047.7919 188879.2015 189966.1044 197192.0619 174964.0791 196051.3774 181186.1113 184396.8797 168627.0565 218090.8681 176845.1586 184583.8352 186022.8802 188333.9574 194242.519 191318.0742 199986.4062 193491.3677 185336.0109 0 0 0 0 0 0 393925.5395 125185.3923 310201.4531 287591.9864 87700.57169 135883.1383 141760.8178 144243.0597 152966.7392 163812.1601 156311.5041 128014.0188 149825.7513 168375.6051 109421.8171 148405.104 143463.7849 193030.08 171221.6051 112437.2089 211881.7988 0 0 279519.09 319422.6307 0 0 0 0 106827.7331 0 0 0 0 0 0 0 0 0 0 0 0 0 244.1116_215.2 C05201 (RS)-Tetrahydrobenzylisoquinoline;(RS)-1-Benzyl-1234-tetrahydroisoquinoline M+Na-2H Unique InChIKey=YRYCIFUZSUMAAY-UHFFFAOYSA-N 244.1116 215.2 4 244.1986_127.4 435045.7696 618323.0995 505932.761 590116.815 0 0 429808.5028 0 106576.746 192540.0103 0 0 231611.6145 76697.61708 0 263925.8208 97978.11889 263542.3703 0 52819.32156 69606.78395 666456.3056 67126.19272 109047.0008 0 213377.3767 92046.30655 157198.5458 85919.43461 0 479159.581 97342.92482 125397.4963 135179.9852 94795.1464 93405.22174 132884.4505 59029.21886 233968.668 113232.2795 429581.4334 128158.3398 73122.02463 0 0 0 484084.7524 516723.3912 775583.8139 311871.531 475035.9226 398726.7927 0 0 0 0 0 331539.9567 54721.52613 0 0 48602.31409 404621.6251 0 193226.761 563535.109 76689.98675 402619.3797 846037.7297 338142.2719 0 184324.4108 288175.0033 396316.8575 44481.4837 316148.0535 41178.03648 0 49759.27189 103513.8064 0 16835.55857 0 318733.7146 0 0 346408.4027 240168.7675 75668.68708 0 318498.7456 351757.3112 0 0 346893.3662 392898.9308 249787.902 465242.2651 414226.8876 303480.9383 0 0 103906.4715 0 0 0 536797.1215 42360.53951 361444.303 191235.4631 307775.0024 498766.8339 0 305556.4728 223071.0053 0 590842.8599 121276.8055 0 0 0 0 105861.8974 101110.4688 84046.6313 0 0 575035.0358 140653.6481 0 441651.1867 292311.5748 0 381132.0364 53538.32526 452124.4332 173168.0966 235953.1974 176168.0642 123852.365 155812.5931 0 258734.6416 348438.5236 312319.9029 367152.9578 413211.9641 370792.6642 288529.1217 0 406891.2384 0 39936.42098 0 68943.44054 364327.902 47718.16569 0 391975.9134 179386.0619 0 0 149124.3799 164436.7932 162260.0814 517351.2806 551904.4254 338322.6614 105956.8802 116193.1728 341626.522 381107.9793 192817.5591 201984.7126 625549.4822 679399.0334 281047.483 23799.65897 56750.2625 366012.1597 282993.2335 465554.1603 104871.9367 369885.7009 80788.56021 113689.2359 462894.1538 357424.5646 337604.6338 419560.3476 254956.7544 244.1986_127.4 - - - - - 244.1986 127.4 4 244.808_30 988735.4749 0 2760904.23 0 446024.3369 545227.1404 1636694.345 2456803.515 1713678.226 2589385.693 2033769.533 1580812.353 2299286.606 2651377.409 1707071.543 2486388.927 2033911.521 1637918.712 2391638.754 1818289.546 2540682.001 1975263.011 1644106.193 1186833.3 1109332.738 1061330.255 2435468.358 1878430.624 2010394.139 1480813.683 1888379.669 1775458.368 2295053.72 1426405.102 1937979.521 1670434.043 1795697.905 1338634.896 1713305.507 1501432.418 1157507.354 1602535.443 1451497.034 1524853.452 405724.721 541961.6903 0 0 0 0 3472957.346 1956017.618 1564245.554 1526564.298 2131689.453 1401348.938 1770825.682 1932414.794 1729441.721 1863834.441 1292425.417 1431817.615 1305168.753 1639917.391 1590906.681 1425222.767 1610997.179 1450512.318 1686320.144 1594778.303 1340590.618 1628809.891 1345683.293 1009837.761 1525833.751 1910396.302 1472200.638 1113824.343 1566985.947 1755662.926 1102221.739 1345742.153 2200062.26 2011365.355 1637500.731 2022845.639 1836412.724 1650731.814 1417831.767 2186399.839 1641891.063 1357614.536 1264296.451 1455400.513 0 3944505.401 0 0 0 0 1066474.629 1016129.949 2644625.169 1756401.548 2206277.448 1844593.034 2052218.339 1714541.692 1946277.689 727286.4919 2108242.208 1858579.409 1979530.987 1916965.863 1403754.203 1640517.876 1760606.343 1883428.866 2411342.154 1789109.916 396104.0784 993057.9165 1906108.005 1453847.055 1636682.986 2401674.471 1884809.74 1714070.952 1588973.095 1597825.734 2519526.267 1922119.453 1887758.529 1949414.043 1769331.5 1539380.764 1481435.793 2022454.059 1110985.47 1721364.556 1147909.604 1331646.787 0 0 3162263.67 0 0 0 1164315.769 1054737.13 1686227.818 1363955.174 1359305.075 1488218.753 1662817.259 2125857.208 1463620.093 1207099.319 1444620.363 1992128.747 1226688.809 1742958.694 2207004.899 1103368.121 1205003.969 2058644.963 1684830.148 1492648.723 2618538.979 1903179.847 1906021.721 1298384.819 1448922.282 1442688.377 1278139.563 2045794.65 1897565.736 1800067.783 1967116.232 1691540.943 1448549.68 1522743.674 1588927.881 1938842.706 2031772.408 1546361.49 1414380.199 1704667.984 0 0 3582358.108 244.808_30 - - - - - 244.808 30 4 244.8754_28.7 5359620.607 17367127.27 15669708.71 15306364.51 3093614.505 3199763.467 1946354.82 2869695.251 2370380.721 2724010.704 2251958.829 1716213.527 1706454.888 1828396.07 2196132.933 2526084.547 2179977.516 1819717.877 2939403.969 1869460.873 0 2800790.663 2421438.347 3159944.378 3211019.641 2681793.599 1875119.172 2996702.577 2494983.499 2345232.253 2199158.379 2161270.572 1780072.875 2280930.993 2405038.62 1912744.053 697099.0991 2728156.117 2715964.514 3053470.107 2671356.905 3330616.046 2251481.316 3260650.281 2677460.055 2368882.206 16232368.82 18051650.18 25191772.83 21424044.81 14811737.88 16870380.1 2193976.496 2017735.581 2239140.96 2213944.816 2990436.876 2737072.703 2631049.054 1738699.759 2064599.586 2721292.17 2452891.656 3401175.709 2610622.423 3004718.901 3291480.113 3131179.465 2147142.059 3352321.3 2221207.718 3728894.315 3495356.566 2996125.742 2097248.899 3229583.302 2410637.43 2411304.648 2071346.005 2265049.317 2218147.066 2789163.568 1676280.519 2288971.449 2227250.923 2417306.393 1985481.264 2474748.819 2359147.897 2278828.198 2322414.287 2335957.906 2968755.034 2603384.59 17494325.35 15985081.91 22921409.13 20260913.55 16709469.6 17097898.11 2659011.897 2488985.372 2438288.58 2617725.088 1894248.83 2201240.588 2138828.232 2781069.088 1522335.388 1941438.109 3391433.801 2933286.161 2722170.066 2094858.14 2277299.815 2412413.869 2502242.557 2550350.918 2629684.805 2575770.197 1551194.72 2024573.656 1845532.998 2161034.831 2378490.165 2868468.576 2284389.49 2450453.413 2834124.539 2121425.587 3006799.077 2863203.369 2322240.354 1969825.23 2823220.876 2393929.144 2050263.626 2084183.905 2838869.936 3579856.362 3820091.352 3018302.335 17056151.41 16772702.42 21345023.26 19139984.97 16319331.85 16837596 2888064.132 3240605.321 2791091.475 1570819.795 3066729.186 2459522.957 2478345.347 1988123.624 2553644.23 2195244.508 1882071.847 1823852.264 1971033.962 2583577.904 2177531.451 2519563.337 2183406.562 2813062.269 2117878.924 1993131.853 2175335.926 2602901.772 1912064.925 1955753.701 2558862.444 2808766.886 2008118.204 2463567.255 2339076.45 2032527.664 2130914.617 2904290.02 2383909.441 2369733.677 3019176.05 2945329.799 2941023.71 2961401.306 2578277.836 19164627.91 18134720.39 19650605.02 3104389.506 244.8754_28.7 C03434;C18240 Tetrachlorohydroquinone;2356-Tetrachlorohydroquinone;Tetrachlorocatechol;Tetrachloro-12-benzenediol M-H;M-H Multiple NA;NA 244.8754 28.7 3;3 244.8868_35.9 9122398.405 1860635.786 1401214.852 1712615.244 11110432.43 11181868.78 2713109.869 3806956.129 10569045.29 3966405.771 5418618.157 2771310.299 6289091.349 3694401.79 4489117.793 5041333.135 4256858.228 2897585.275 7064446.368 1702489.543 7119281.353 7896047.888 2918647.304 4847486.259 11007158.33 10843046.35 5046071.631 6084856.272 3395637.733 3807270.608 3218962.184 4275173.116 6935873.357 7202323.796 4899722.504 9883468.025 1741833.453 2936075.154 2107881.181 4879224.717 4280326.931 6492764.002 7601110.078 6481159.99 12128413.12 11821353.58 2322387.762 1960095.848 1919641.645 2837696.221 2141167.976 2943645.291 3725538.186 4121414.706 8171153.307 3263691.65 4070814.158 4183057.365 4802793.565 4530657.609 2251852.73 4120979.568 11471423.76 7322902.178 4144011.708 2084401.766 3053917.809 4069017.748 10544247.35 6067208.466 3605470.32 5994570.618 4099970.066 4131759.702 8405655.151 14072665.74 5922965.595 3186390.175 3087558.597 7128953.612 3212205.744 2574665.202 6722245.568 6480214.556 6379860.833 6256348.731 4444617.629 5427481.063 3482896.641 3607098.037 2562264.055 8871149.807 12643800.04 12538794.42 2563618.624 2802427.717 2434337.454 2361106.015 2555943.988 2490257.291 2979585.584 2930758.727 4564463.516 7983550.243 6044830.108 3599082.59 3942003.799 4031059.979 5591408.041 11678411.1 10430168.89 2491879.752 8137294.476 5075411.987 3348780.6 4045376.229 3983705.25 6221076.386 4110377.365 4447797.306 3023254.458 3029653.029 3821810.455 3621363.833 7554654.02 14983981.57 3539827.014 11270497.14 12286659.93 9619138.228 4624886.191 3709265.666 7163003.267 1857705.093 10379035.35 2760554.313 4102108.013 3160975.753 4466832.284 3805450.609 8515254.474 8064955.855 2637141.885 2557894.969 2352301.1 1963794.379 2403124.568 2199667.723 2338209.872 2315773.913 5158399.351 1777742.376 4768425.339 2394692.243 4835209.364 5527505.294 3979751.552 3524225.618 4340019.026 6766301.098 6273213.839 9707537.186 4807171.751 7852850.558 6502495.844 7845183.504 3183193.635 2594233.365 2633997.471 5180454.842 8039494.771 5563186.619 2801206.123 9548341.71 6624092.982 4798431.651 7523026.884 4568088.935 3559694.534 5160614.804 6362516.519 4415839.924 5239171.339 15091962.01 6461513.306 8337457.808 8370797.302 2603033.82 2676509.886 2276272.566 16280454.97 244.8868_35.9 - - - - - 244.8868 35.9 4 244.8962_22.5 202002.3163 115691.0911 2373873.982 2321026.947 237908.7736 143067.6101 132156.5532 464116.4319 176303.8179 149233.9668 101529.2153 107974.5498 109108.4598 95562.91968 109797.7128 179349.2684 103854.2615 107675.0351 101146.1688 100745.1237 106799.3354 104808.1858 99433.5355 70203.85585 144668.3292 217530.2375 102381.6092 87615.39674 56696.62041 81325.12685 91599.542 84953.22346 97529.84047 73046.01485 87796.76696 84467.49279 57497.32608 50804.6266 67334.2375 77483.58565 81623.71853 92202.72489 70404.8399 58980.8237 57574.39688 49457.04127 1508219.778 266515.1951 220553.9975 806537.0139 2270059.614 2614295.181 215805.2176 117187.3406 115774.6096 118530.1091 165021.9666 83578.77332 91054.5506 105884.3997 92768.26578 73790.59192 197121.6046 342774.2767 102116.9957 116932.2692 307632.0018 30249.91012 55813.52659 41856.02156 24347.19437 40925.01108 44806.10408 59928.55646 40949.42506 553273.3773 38244.75763 29887.3444 43355.84118 40685.244 38760.54837 43341.63006 645595.7286 322039.1612 37608.35458 10732.57813 43644.8006 39929.86838 56526.26886 51934.61992 60050.99072 44287.58043 31155.04907 36463.08415 64696.93342 1539002.857 90090.38085 628140.0223 127837.7434 1480343.685 506172.5144 221390.3919 376471.292 81500.05751 51958.7445 56886.36819 92995.58415 0 98437.5764 49443.08865 567609.0213 432466.6209 83508.13066 65652.61996 56554.13224 58604.27776 860568.9254 75913.93349 76191.33965 39388.06542 55410.30685 634251.6437 546270.4618 47020.8063 45245.62403 54049.87664 81369.7689 0 42593.70802 57542.15418 58163.19654 430942.2442 69728.48188 51756.79716 332448.4004 48833.98942 45179.66543 44867.78707 62993.10377 65246.01093 43503.55679 34677.58941 2244720.884 1050144.277 86513.45453 143814.8398 1270979.613 1174329.936 135872.1128 201139.0571 305412.9363 120378.2317 347344.7756 95276.80231 117811.349 105523.0984 106604.3829 119743.7309 94019.26758 94767.58781 105426.6917 90210.13925 91153.39648 104054.0634 70526.17453 100810.2099 273920.2066 71471.97995 1152042.989 107151.8204 112180.6852 30651.57877 71396.80816 95234.75707 0 84932.82533 209087.3051 68431.55741 115519.2467 65509.83835 15614.24946 84422.76143 45772.57385 263893.48 0 71939.57391 183505.116 1008698.47 1071751.881 123959.7212 116887.2032 244.8962_22.5 - - - - - 244.8962 22.5 4 244.9055_29.1 12639659.3 17872368.62 14688388.94 15272499.77 86296.38526 83130.81626 105152.3801 94105.214 105527.5286 108970.835 95386.34317 91756.04231 85807.01073 98743.83511 87693.47996 78166.33201 71533.68364 139907.5387 66752.71483 88096.46016 30882.54765 30912.9886 141444.3719 94955.53123 64773.47319 30698.16246 55272.12757 50010.77156 86995.36748 93154.87649 41544.41828 77847.28185 41848.82779 61613.99238 41690.82476 35285.75874 44908.28834 47226.14933 0 0 0 0 0 0 0 0 14509972.5 15444774.67 18650035.77 14352117.27 17553894.24 18617327.95 227937.6574 281483.2069 273602.1687 279776.0238 281229.9783 266436.853 283054.2797 267575.6785 287813.9232 294039.8309 315170.7065 196939.6571 182482.0597 215506.9444 252454.7628 246748.3255 263013.3423 265862.1647 266863.1212 254775.322 270108.3167 354180.5799 301819.9294 239346.6631 248275.0833 277139.2805 261957.8713 253330.8636 231792.0084 247301.5598 235731.8242 236269.5833 246496.8554 262825.5311 244443.5931 273176.9555 253165.9133 257270.3276 257230.9365 228637.9049 304044.1211 206176.172 17880310.19 18032132.37 14174958.16 15137352.85 17741965.59 18077638.76 259331.5612 277692.6481 265290.6379 282351.3601 247504.9266 258947.5795 275400.2976 239082.3987 243230.9921 278600.6751 238737.4121 237326.8267 226711.4254 275135.2906 264286.317 248388.6812 224639.5161 245031.1298 293067.0343 260678.4812 245288.5766 296929.1336 267969.3575 241890.8364 235119.2306 235596.7208 251645.1639 230513.4405 219002.7452 221948.0635 213059.5848 250852.9282 247645.3883 279695.3213 227589.2114 250429.1557 242901.5239 242479.7409 247268.9669 239105.0795 221499.2227 225835.231 17102865.35 17330808.39 15183242.04 14718949.8 15215551.38 15893198.1 26288.31048 59150.02782 42180.93491 58128.23505 58032.39173 58034.64308 56791.25283 99953.23305 45373.67548 46966.02549 68681.93599 31908.97475 60581.56689 21355.59544 48021.91018 30171.89489 21574.94158 37495.54711 40489.52535 63559.14241 52406.25988 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16269730.51 15130030.19 15194740.19 14738821.21 244.9055_29.1 - - - - - 244.9055 29.1 4 244.9144_35.1 1126574.091 1878626.476 2330238.784 2365275.523 1539851.251 2444760.08 1687916.785 652939.6963 771092.2744 2465333.849 1948373.821 1429115.13 660674.7983 1028055.822 626354.7297 1220654.544 527466.1427 436232.5283 758853.4544 1215756.17 1066715.605 2274480.373 359629.2575 1227572.626 1258471.097 1196259.28 790571.5662 647320.533 1538800.958 1043705.755 1157474.435 1028296.21 1181551.802 1377375.917 1073043.576 725753.2988 1273414.844 1482133.042 735855.2117 1046394.581 1234419.566 1293832.098 2717712.051 2262730.941 2540136.456 1456398.795 1548371.92 1960574.823 2624744.048 1306227.306 2396032.878 2276630.296 775032.9126 867288.7135 2329075.415 867258.9055 1224207.091 1297513.314 1184487.913 1630664.307 1168110.836 1537536.102 2635389.838 3248739.968 883975.3087 956115.5532 916523.5795 1205543.116 319739.7728 1172103.031 1074091.857 1160898.337 786364.8101 743277.327 1113726.81 2903780.843 1634106.093 834481.8755 1986708.894 1215391.545 1083562.14 999311.8702 952301.8605 1364005.633 1094675.33 1311066.948 2520473.362 1833314.432 1226920.314 1264223.656 976582.9135 1765428.415 1126200.77 995326.6081 991047.2519 1631555.428 195297.5565 345711.9174 1784173.52 1559294.396 911098.0057 958654.1248 835428.5012 1007217.415 515525.2973 1726699.397 1473714.069 976361.8113 1201594.637 1251222.545 632032.2734 1211329.601 2913059.39 325137.3391 820753.633 2172003.298 1210395.768 1208748.726 1525223.394 1294849.904 900406.2898 891409.5909 1318666.007 1196802.631 1081247.517 553814.5903 1178602.665 2418416.348 1847228.028 1026225.011 2309596.077 899560.1564 1045922.593 2316616.937 1418227.092 2041653.836 1240357.874 2137910.142 2958486.578 2359413.747 2059843.718 2000956.623 322539.0465 1236256.465 753644.1626 392024.235 385861.1593 301611.1027 693102.4713 776935.7782 1733649.885 1782811.134 852586.9614 1142108.162 2026085.797 1708557.045 1711400.712 782299.2906 892624.7521 1955025.838 3706830.944 2246590.826 1457974.355 1653739.544 2641734.305 1010261.096 1134412.881 776681.7321 832313.7028 2092674.417 1254438.082 1142118.946 584673.6335 1709267.486 1599804.703 2294022.594 1178580.427 1454172.227 1889624.352 946750.5245 2315157.263 1638999.162 1241219.439 1675489.188 2242362.116 974177.9874 1893264.411 934557.2636 151357.271 311562.9856 988078.2096 244.9144_35.1 - - - - - 244.9144 35.1 4 244.9327_65.9 243145.4356 288821.0588 119417.5504 82801.18865 472020.5066 493688.7358 223734.8722 292316.7117 287182.9102 206631.8379 330224.1709 375555.9904 411964.8337 204225.8398 384712.9877 557576.5326 876298.3681 423512.3255 419297.6387 321226.8192 378673.6895 145619.7577 342254.5803 324957.7504 421742.1864 458612.3679 269427.6752 412948.2676 245292.6904 334823.5157 253783.869 135353.8307 242139.7937 286323.2959 149639.8109 323957.7653 188325.3854 289300.4148 317336.8709 288832.5818 223843.8168 409542.7035 357937.9836 295697.5538 1111816.332 591380.5541 51183.28583 0 254592.9917 503341.238 0 0 212002.0657 209519.7324 431243.261 452466.1821 575189.2989 478304.7599 311239.3057 511589.7142 418830.3482 267855.4992 498595.9491 407212.6794 221594.8535 195923.9251 266534.2472 400742.9075 385650.7201 385992.8745 204573.7628 480291.0004 287394.4473 273045.7757 293025.3489 465415.6978 386468.4005 344382.7863 455739.3969 232192.9145 453128.0546 394027.5821 538652.9429 306888.8343 0 645944.2108 344693.7791 212439.263 340706.9637 308371.815 330963.977 391031.0824 443868.6959 465212.5241 0 0 400669.3661 179902.4833 100269.4694 0 242894.5307 306812.5757 235194.8191 279573.2434 181645.3274 251178.8949 305951.2749 233152.7027 349884.3631 396863.3601 574857.7188 372331.3701 321169.7059 461231.5042 273790.6207 184316.9475 241387.0558 283050.9935 246578.6754 331965.7343 325897.3343 275380.6534 267100.2584 192546.1408 846993.0484 654341.8904 350382.4886 481456.5934 256406.2366 1006484.92 393421.7291 190239.6805 176323.9174 281079.5275 508325.606 313421.174 393852.7764 368734.5462 349797.8361 241742.2928 486943.516 339916.2948 0 0 223860.9738 343268.9306 0 0 251577.9586 230141.1085 525017.2676 180918.0868 276935.4657 175677.2843 304297.8542 450795.8141 390536.3974 251949.2329 629530.9946 326820.4165 460191.7069 561707.1284 443514.5939 439971.5759 273117.1743 514055.1275 367360.3922 171333.3745 204798.9828 388659.3404 340369.8084 345162.9602 178340.9125 204867.4034 501104.5481 423747.948 263501.1689 397530.1452 427691.4119 551647.1849 468275.4101 342903.4906 387285.0949 352324.8422 286254.4517 593742.8001 335603.1763 0 0 142561.2042 293833.2217 244.9327_65.9 - - - - - 244.9327 65.9 4 244.9382_134.3 0 199076.716 150206.2052 152997.9287 567264.5531 383882.4384 261153.7497 301862.7934 250983.0563 212012.8627 261728.742 195810.6533 307922.0555 227863.2287 276213.0586 135239.8751 224640.8513 202895.6332 99899.98462 258431.0961 319463.5211 92691.62339 189542.7056 286382.5713 385714.5623 382087.2108 198563.4143 212259.035 161075.2722 286775.1482 313857.0507 244856.4954 224489.4288 222440.0593 209925.121 223256.206 321712.4259 184842.9993 200059.4865 91442.16624 244700.9405 230994.6936 200918.8757 273419.564 211327.1814 380760.419 237796.3098 272694.0347 97062.80481 0 307977.4111 247769.5021 165057.4885 168889.5271 164991.2135 195685.3138 160918.8348 269510.885 211648.2939 0 413023.3736 0 212416.6005 287911.7073 267166.8704 390477.5678 103009.3298 218699.6991 194254.2567 68718.69069 215008.7742 387632.5808 188112.6441 0 295168.8258 342965.0552 197084.909 279671.0744 187423.458 150522.4009 204321.7354 523833.9627 365839.6299 315723.7736 280483.6885 205357.9348 165738.4834 162483.9313 318698.3321 283531.5963 282950.7588 255126.7779 194069.2078 321278.5913 285089.4325 182859.0428 0 177831.0426 308230.7226 0 134126.4322 205111.2092 451875.041 233132.1435 281105.7613 207534.3461 211814.0691 247948.1914 341988.3732 185961.8596 296411.2759 134657.0335 192930.8844 305597.0735 185203.117 208145.4882 488545.2952 310746.1531 263503.2787 333237.081 116703.3517 252160.509 201830.8141 177274.8618 259471.7458 138288.9736 250737.3914 249287.6572 126375.1593 261204.5825 280138.9262 162498.5658 354497.4288 265829.9741 366740.6652 182431.8918 0 260307.9181 125734.981 183955.2533 310681.1674 191012.7693 229748.7392 233489.2192 47975.61786 0 212376.591 49039.34594 0 98595.25488 362770.8042 155322.225 168529.3518 308505.0896 207877.4487 262685.9872 189656.2625 364301.9419 303053.0275 196829.706 304602.8833 227915.3083 515597.0045 352134.8589 404768.3581 232364.4223 278887.3239 149818.433 323494.1763 157494.2013 262691.7728 265582.1825 136671.8846 191239.8109 142755.2559 321576.7657 294330.7492 264402.7742 232336.8557 281411.1999 248685.895 285770.8075 242139.3366 223137.4369 298878.5585 144695.1282 353359.0204 189352.6895 210227.0764 0 0 244.9382_134.3 C18303;C18308 35-Dichloro-2-methylmuconate;35-Dichloro-2-methylmuconolactone M+Na-2H;M+Na-2H Multiple NA;NA 244.9382 134.3 4;4 244.9584_76 0 4246941.261 6291240.555 6446928.462 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 5182366.214 5131578.079 3684056.542 2852653.111 5456561.703 5481343.003 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 5934834.883 6105820.73 2836534.824 2315704.19 5992484.847 5896821.693 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 0 0 5696113.501 5603191.894 2098689.967 3000480.223 5381194.198 5271051.068 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 0 0 0 0 0 0 0 0 0 0 0 0 4351106.543 4320749.607 2537012.993 0 244.9584_76 - - - - - 244.9584 76 4 244.9698_132.6 1148360.733 304393.9872 312891.0748 165531.5999 588032.0924 422931.2874 292738.6397 392464.2344 355160.698 405029.3508 380818.9248 281247.9138 470056.2458 389394.9772 465378.9161 359482.0167 388952.6402 470887.719 384824.3839 489487.2901 429618.2059 460386.3961 253849.4487 522665.5816 488391.4853 409847.8804 466401.4442 335189.949 367404.2669 467973.3803 542588.1487 441054.0579 346159.7075 535481.6457 458910.4893 327645.124 174548.3165 493893.2618 606930.1239 628380.1258 415838.8374 322770.0476 411677.4561 264379.8816 327851.5703 353479.6833 275614.6408 266125.1389 231523.1377 245527.8207 613013.0936 537318.7414 754045.7223 658606.3886 339927.4469 625104.8185 590580.7116 266857.4188 384190.533 530849.2165 267705.7949 408410.427 490040.6085 674031.3451 639462.0335 475986.1597 598703.1858 531048.2572 541111.729 373997.7549 284471.473 406854.5451 491232.7504 203294.3894 259963.1802 397400.8108 298360.5218 512803.4402 283461.9019 355905.7226 267575.4373 382877.4949 285209.1152 378940.4831 264799.3796 355394.4542 408246.779 268337.2587 360550.2401 344085.2257 492187.305 363382.0152 244312.5508 414119.1817 313425.2425 332487.5984 226767.8806 277267.0123 325005.4767 484879.1064 442397.8619 384529.2713 213477.031 420331.3787 803048.6341 433091.2029 364697.7267 636111.1183 267604.3299 506777.5885 292341.8587 633625.4835 356944.8615 389232.0001 396761.1538 398390.2435 347352.2522 526404.5719 696544.1216 360055.931 358368.9549 467310.7909 297452.404 191226.0075 613104.9598 336332.9382 580949.2625 226591.1376 505775.6744 465238.1954 333223.1744 535805.6772 368471.2259 606309.1793 549517.3634 311671.1405 275742.8146 485124.1445 211088.8891 475033.6248 376617.98 456666.6506 292966.8581 238670.6875 161068.9157 293152.1319 152684.9196 142875.1522 298997.6581 425098.9877 332750.0268 390686.3591 298413.025 372518.4843 292308.7049 345803.435 330404.79 390507.751 412763.23 342357.0499 566539.6946 297414.5897 402889.0994 372252.4494 429648.9348 214196.0954 311648.7958 409251.6771 209252.7279 522110.7997 356056.5044 750981.2361 566253.5462 535716.3911 504125.8238 479168.1601 446600.3437 561526.3319 716479.5716 545119.5972 354732.7664 549059.1659 497161.1813 423513.774 688620.4651 853919.2964 248851.6954 440030.7308 353749.0811 509732.9377 378431.86 244.9698_132.6 C17169 Eudistomin N M-H Unique NA 244.9698 132.6 3 244.996_287.5 3074005.585 1386949.814 1859669.519 1468628.713 2268995.301 1726234.369 1890903.339 2541492.447 1975071.736 1767521.719 2008099.887 2690085.687 2881077.726 1924266.79 1728855.348 1989688.889 2070806.832 2441013.566 2582689.261 2640462.707 2881816.568 2419700.429 2680472.551 1954064.782 2976180.439 3086288.834 2741919.28 2469168.271 2441067.705 1804358.273 2204887.104 2255053.752 2151285.568 2234168.27 2104298.124 2039461.094 3296457.099 2780960.532 2804806.841 3015611.129 2811314.475 2902490.497 1685844.185 2471055.867 3425260.383 3176924.828 5601246.254 7315572.304 1278332.296 3242273.92 2239779.802 4466145.027 2766565.687 2607249.313 2811717.771 3059627.585 2552134.506 2766499.159 2319549.765 2957622.28 2921526.314 2645358.484 2929741.532 1680703.29 1795996.496 1526796.372 1478881.916 2213883.747 1530365.763 2416429.495 2421183.586 2173867.982 2120552.746 2712999.214 2547341.573 1860040.15 1781069.767 1187543.143 1747795.678 2953425.209 2127375 2376922.816 1525578.615 2649002.253 2269362.188 2821163.143 2279941.021 3111965.97 2762043.413 2444045.783 1948165.412 2195030.193 3425915.288 2864047.892 5549092.574 2273108.022 3765600.332 3488791.195 4879918.425 3524044.216 2504033.71 2436306.321 1633116.321 2369011.826 1649287.115 2419533.559 1824561.15 1900287.392 1564536.58 2486753.376 2304583.399 2260314.46 2582363.074 2058894.403 2484624.676 1519385.452 1605571.115 2264648.285 1955988.847 2830183.91 2807689.482 3624690.907 1746655.259 2919056.796 2408511.778 1654750.546 2632091.605 2506339.512 2305523.865 2416467.882 1950357.911 1964232.5 3030557.066 2905784.873 2808108.591 2895107.173 3049297.654 3370271.1 2924801.843 3111191.882 3933130.845 3746375.089 4985202.891 2782998.304 4709487.357 3239197.217 4185495.878 3089576.574 1785753.984 2430607.684 2428833.497 2591205.648 1787785.151 2445498.799 2088836.929 2035083.598 1956999.917 1814376.124 1211243.935 2484425.793 2140010.724 2573017.444 2651005.262 2599203.608 2584867.741 2872405.136 2748360.831 3188854.872 3025090.326 2214416.236 1921792.855 2573635.574 1755457.079 3064932.295 1997799.572 2896396.641 2953964.818 3012002.109 6202219.129 2928348.853 2775552.138 2030932.518 2361361.955 2512323.738 2465098.617 3031324.54 3333675.22 1895961.908 3974912.92 3443008.272 2882030.877 244.996_287.5 - - - - - 244.996 287.5 4 245.0111_35.1 1459156.576 1771318.327 2010012.441 1920029.48 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 1699234.744 1803811.299 1549188.052 1561933.028 2500294.704 2133208.906 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 1590059.447 1962623.367 1595992.928 942602.3539 1393810.183 2154336.641 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 0 0 0 0 0 0 0 0 0 1274259.236 2076063.946 1467219.059 1218926.027 1604254.217 1872562.596 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 1650112.203 1707538.098 1309085.123 1817647.602 245.0111_35.1 C02634;C02635;C19464 3-Chloro-D-alanine;3-Chloro-L-alanine;15-Naphthalene diisocyanate 2M-H;2M-H;M+Cl Multiple NA;NA;NA 245.0111 35.1 4;4;4 245.0419_110.3 571722.0842 463221.4568 0 0 416192.9454 446955.9251 474777.4594 420338.8694 340792.9302 226412.2092 442355.4808 465502.9736 0 205895.5146 270603.8149 551317.9708 382127.3517 320588.8057 404891.4741 169489.1416 299715.1379 453230.4023 553124.1644 465486.0165 525387.2407 579051.0485 337377.735 427438.8254 344151.8349 471973.4191 385628.2065 350701.4717 484275.1845 416348.5312 296912.4961 506454.3744 498116.7248 513951.1615 586888.0266 420874.504 519325.3391 538669.721 220032.493 409411.8529 671521.0963 664361.703 328810.7274 241780.9375 212383.6164 307691.5659 486055.9714 521356.0094 461009.4344 529804.2211 252309.9302 483784.6283 400908.3333 256920.6812 452923.2889 395703.5921 311943.4018 258028.6227 314853.7966 789641.0878 508062.9169 430920.4399 444442.6204 584828.5173 433078.9722 507821.2243 486870.2265 401507.0503 553173.7203 496068.7251 454688.2435 501026.4168 341177.4914 430436.7396 227037.7714 379688.228 364631.1262 333051.9567 399278.8778 349531.7991 295172.3939 329917.8309 335882.3124 329312.1814 346809.8427 474288.3467 381309.4906 493861.6652 584339.7751 452609.7503 452136.4487 478224.7533 322677.1368 351388.8767 395825.6768 282032.0316 580196.2427 629837.5565 220007.2928 471038.1996 352133.9454 437654.3938 0 139520.6846 457934.3815 197144.5831 363704.7864 468485.9795 353682.3448 354853.7545 424387.442 432208.264 444695.1899 326980.8522 399530.7998 448877.3761 623973.3109 631328.722 437824.7246 537684.1463 246563.8157 522781.0593 437314.0749 462885.284 575557.2135 245900.9993 354044.5976 397203.0599 560547.1986 482362.9691 479512.2418 452945.0946 354092.9208 599187.2685 553036.5363 403327.7711 547141.4461 527426.9429 417312.0314 402917.5378 413067.8132 324708.8637 274023.9677 259943.8795 569571.252 559885.8859 387231.5755 228175.339 430816.2167 368045.7526 324249.8805 418473.0258 433191.0841 420062.1931 363988.9342 421606.7782 379869.9142 527456.3439 519413.4463 558929.0953 339050.852 594110.2328 451219.4141 397944.8006 340998.6512 551700.5226 547009.6823 379633.5132 243806.7572 520835.8004 452118.9552 551835.7499 408244.4474 504383.8059 461253.8707 491908.3489 533513.2758 0 595809.1283 491413.5026 587137.9668 444985.7984 477205.4255 265936.6524 294313.3242 421548.3771 389126.4026 245.0419_110.3 C03274 Glycerophosphoglycerol M-H Unique NA 245.0419 110.3 3 245.0475_32.3 28761507.52 53939906.52 26994096.52 26183386.23 0 0 0 0 3261879.636 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26261149.92 26064472.26 61426170.11 52421543.45 30450622.26 31819030.53 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 27559065.87 29425738.97 46154983.28 50066509.68 31346732.9 31337746.77 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 4998303.994 0 0 0 0 0 0 0 0 0 30750330.42 29292630.58 50972755.8 52908884.72 27459871.47 27317589.95 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 25912950.59 25570751.1 53896500.16 34783178.79 245.0475_32.3 C02162;C06355;C09285 Isopimpinellin;58-Dimethoxypsoralen;2346-Tetrahydroxybenzophenone;Pimpinellin M-H;M-H;M-H Multiple InChIKey=DFMAXQKDIGCMTL-UHFFFAOYSA-N;NA;NA 245.0475 32.3 2;2;2 245.0657_31.6 5241581.834 5024488.273 3848028.252 4713368.069 64737.14205 53552.58856 0 58235.20353 61460.61336 52305.57403 0 53496.2308 46105.74481 62720.48698 0 0 0 0 24207.18538 0 37003.41189 0 51522.91564 53282.86511 64382.32633 48474.51678 0 39214.06464 151604.1266 0 59589.53592 45982.71028 39559.19635 0 0 308934.1792 60611.27819 0 77629.09736 0 0 0 0 62242.95424 52591.33165 78302.05657 3923272.681 4030237.158 4734878.633 4639749.249 5445940.713 5055488.134 57209.55268 111121.0637 0 0 0 107327.2943 0 107328.2824 0 98229.3954 133142.5804 169529.2354 0 120795.8671 114294.6153 118118.5226 0 91870.26989 123467.7769 109067.7247 122117.9882 84354.20613 100095.4833 93789.71691 113212.4457 620754.5869 99550.03424 117271.5286 105741.0126 267020.6752 99884.68172 121653.566 129949.5955 126980.9167 116678.9785 120664.1162 121639.7321 78290.36749 0 133318.1386 105889.8912 129629.4407 4788938.783 5161404.061 4502941.671 5054023.213 5114554.127 4681572.337 104913.545 79813.39163 96309.63201 213047.154 76137.58718 0 64555.39665 0 0 87626.23342 0 0 100031.9382 0 58269.3637 90102.7242 97340.60197 90388.04334 0 0 102234.1045 99566.55985 80235.15207 99542.40775 31703.50271 0 68372.14839 88945.58659 0 57726.12184 0 59169.47979 360465.0445 358030.3692 89873.45955 98423.84139 137882.7748 71047.80383 0 83292.37454 82465.79617 57221.45123 4908038.227 4724525.934 4290289.316 5304068.867 3994207.339 4273652.516 41317.61298 0 67731.74321 51168.15801 56035.56807 70872.89557 62743.63438 38571.21856 64849.23108 72301.8828 32410.60738 0 0 70079.56642 46636.81445 79865.94878 61121.16437 0 37098.95882 329969.3871 0 72648.56018 47282.91763 55082.90991 46081.89854 55316.0177 37738.59599 57276.37796 64496.41929 73289.8553 0 71811.46115 147019.8933 206353.6186 84925.51526 55095.17874 65384.74898 72899.90542 657870.3126 4351321.18 4452406.069 4950084.24 4791838.535 245.0657_31.6 - - - - - 245.0657 31.6 4 245.0764_20.9 0 1066867.217 0 3964234.903 1231288.636 1135082.686 33556.9842 0 2521667.709 245720.4497 451906.4413 893859.2467 827002.4961 117481.2979 106907.2235 366784.3368 657799.1786 0 0 49423.33249 550671.116 243174.6154 395535.95 436995.1837 976825.65 903533.417 1506486.072 662181.0751 156646.4611 918758.8757 97325.29942 564443.1934 891552.2858 126719.2122 105566.6323 1402353.393 1378781.062 365816.96 104138.2259 558002.0715 45413.24066 548993.3629 0 135188.945 967000.8243 904350.3398 3966526.154 0 3603020.896 3869114.462 2707854.101 3253179.859 185765.6999 192254.322 269717.5771 160465.5748 572176.3544 219593.14 361104.8768 866232.3194 286033.0726 556426.5907 561932.059 286540.896 198953.0225 244312.252 152739.0025 363223.6762 3407501.871 575149.6226 260615.3615 534459.4085 194620.5184 178537.4604 892553.5603 361540.4757 839260.2538 253768.6732 402209.7785 1062787.158 551040.156 484481.0289 475573.7712 965271.5541 235518.2372 1027668.041 440272.5655 280255.5962 318723.4194 584518.5379 289084.356 586201.095 440419.9099 498966.1403 1545778.358 1349893.004 0 461583.8114 269523.3119 2080285.012 297617.5211 340767.382 558552.1335 603582.2991 926480.0972 0 529235.139 290924.5026 286264.7287 6608640.54 957009.8442 328075.0805 729053.9754 430626.8113 487157.3258 409237.9782 350996.0047 478323.5153 362190.4737 398111.0475 300321.4991 294654.4017 429497.9923 474903.289 1114770.689 597210.2098 381511.3142 550076.8142 980655.092 836692.1214 542345.6394 411961.2878 703937.3231 354209.9456 821492.8285 368893.158 370882.1113 394306.3914 322835.7255 717558.7653 484905.0712 505906.2934 735387.6462 1172932.889 1933051.696 1555905.277 0 0 0 0 308284.046 268735.2027 55283.70799 182429.1423 479343.5854 181712.3061 713317.3331 748521.2025 429239.4421 1462369.428 804734.7961 629838.6053 972316.6657 486449.9565 375637.9049 1514944.176 208147.3305 0 0 783657.4458 414924.1337 381534.8967 45956.94808 786157.9192 556076.6143 1965659.426 658144.0537 262936.8321 814365.3097 652709.1731 1192379.734 535896.9999 475713.7569 5151051.689 1139497.851 485549.9664 746402.8164 954470.4319 0 326914.1785 10884.10419 245.0764_20.9 - - - - - 245.0764 20.9 4 245.0914_57.5 210656.4952 353845.5095 3446063.556 0 0 0 0 0 85826.06786 192490.3759 0 0 0 0 0 0 0 0 0 0 400850.6137 711417.5278 0 0 0 0 3009133.975 229748.0175 0 0 299206.047 0 763727.1793 0 0 0 700061.3587 0 131077.0328 0 357188.1562 0 0 0 0 0 148288.8935 143835.3014 496574.5636 157189.4815 119506.1266 148414.1751 0 0 0 0 4075485.834 222731.148 0 0 0 115691.1447 0 93173.46084 0 96996.34563 0 0 0 0 0 0 0 0 65078.2549 88792.74673 0 0 0 211682.8895 0 0 0 834415.0749 0 0 422518.8508 61133.7425 126516.0017 0 0 0 0 0 85500.89847 117676.5082 128468.7897 226677.3041 209142.0946 199523.447 0 0 151188.1991 0 426927.8192 256584.9175 465343.6946 0 0 230645.6598 0 0 256711.7723 0 309710.5314 138441.4056 0 0 292137.8396 0 0 0 244749.1819 0 166759.8135 5614668.87 295164.3716 0 235184.2661 0 0 0 152874.0352 132099.858 0 171626.0107 0 135924.0261 0 1203707.007 0 0 187857.3567 186795.7197 224194.1569 463520.9358 270486.0795 319858.4907 0 0 0 0 0 0 0 0 0 922261.6995 0 0 0 0 0 126608.1313 264181.5552 0 0 0 0 712563.3771 0 0 0 0 0 0 0 129270.2293 0 0 0 0 0 275654.9865 1170799.187 0 0 421183.013 329831.8509 456001.5652 471172.3549 245.0914_57.5 C03137;C07829 N-Acetyl-D-tryptophan;Mephobarbital M-H;M-H Multiple NA;InChIKey=ALARQZQTBTVLJV-UHFFFAOYSA-N 245.0914 57.5 3;3 245.096_212.9 1197945.478 113242.0812 368961.7987 489530.1887 1225567.738 1250276.897 516279.0847 436724.6118 390002.2407 601205.301 702624.6697 634077.7084 614851.0195 623546.6184 366827.6385 619197.6868 627536.6489 559652.2395 608944.4339 664218.1642 751619.3271 728381.3228 814975.6938 728852.7627 1610391.58 1957799.349 703640.2356 819899.7732 831255.0905 645079.7854 820094.7347 807172.9324 810053.6524 828229.6778 644646.1603 926858.4481 881075.5603 736718.9263 836092.8977 693140.3939 463728.4749 1135995.958 614159.4836 781791.2576 1478281.742 1986361.092 467954.2253 612024.8706 729091.4264 957028.526 895915.6696 1341905.045 1119285.522 1362377.4 751889.635 908724.0334 854720.7163 1181777.913 1005274.255 1160266.21 658487.8376 1083690.255 912674.7546 811848.4155 546283.0376 523472.5494 512159.2477 646066.8308 499489.9966 483986.1241 593930.7422 504708.7223 250549.7877 647517.1209 483788.648 419896.3356 705855.7178 625334.2389 535225.975 595803.5672 508165.3535 752926.1847 655810.7173 392189.7194 455798.6097 509015.2203 738260.1865 355829.7326 467342.9665 805216.1767 797560.9797 751371.1603 1009815.006 1407083.351 1055012.249 1370221.679 1153230.224 887921.8563 1021491.82 1085816.155 639341.9333 793055.9744 872906.9209 710737.9582 730641.7271 644790.3179 740533.8265 735428.5055 341021.7379 525200.0261 667701.5578 0 951818.1202 707761.314 750987.5788 270159.5753 426545.7303 809842.5106 702711.808 753554.8353 848529.5447 518739.4983 630701.1175 723352.1481 595091.1479 795103.6142 348834.4366 821549.1813 1099961.871 517159.8637 973072.1917 885613.1237 755836.4777 1053829.723 1076695.19 1047378.07 1028626.565 884002.6625 1080833.44 1205490.987 1282807.605 1575546.768 1249071.525 856575.779 1023056.742 726261.5676 742133.8897 0 828397.8977 977979.6603 828167.0868 622810.5054 860084.1336 787924.3448 978141.6405 679532.2353 778334.2921 620893.2331 0 713046.068 1058724.399 1326256.623 896441.9565 965201.4639 762441.7768 661961.0753 500953.6292 872437.4034 0 1064445.818 923724.1115 1057764.243 637816.038 596756.0126 1286422.523 1347980.426 1202778.642 908667.77 1039724.513 996468.4186 1193187.07 907374.9683 868283.4582 957914.5264 757372.1875 1155078.731 1317041.122 626494.7949 701625.3786 873258.8124 798356.6511 245.096_212.9 C14277;C17020 34-Diphenyltetrahydrofuran;Navenone B M+Na-2H;M+Na-2H Multiple NA;NA 245.096 212.9 4;4 245.096_53.2 5352281.86 1162117.114 1005552.456 997135.7677 5055448.219 5144701.748 1024401.634 1017785.029 1597611.827 1721533.699 1645145.578 1052986.621 943152.1312 1985764.325 1163572.622 1718258.486 1266830.173 1066277.1 1214055.359 1518387.14 2033785.084 2148956.086 2181468.529 1965868.271 3658483.275 5350934.528 823450.6406 1122872.041 2086770.1 1457279.74 1704568.601 2282534.756 1119498.408 1961224.303 1542568.269 1678108.758 1558366.542 2687033.624 1435305.418 1766769.435 1539709.643 1623092.563 2922668.02 2353692.209 5839242.023 5726776.926 1055263.638 910858.3751 830391.9878 512742.381 5578587.816 5696763.626 3981485.323 4048193.197 1733011.582 687367.6468 1291348.379 1688663.014 1712002.712 1971445.159 1190989.35 1983411.003 2945748.123 1234815.695 779488.1995 845984.3283 924526.674 1519044.561 778521.6789 1137765.438 932608.8915 1210646.151 2909561.33 2876442.189 1440477.328 1643402.595 1176608.633 907525.458 1203779.734 501892.3813 1224534.428 1420271.377 1485410.541 1244612.272 1657715.995 1323801.277 1118559.869 1256479.383 1779375.604 2347257.668 1941667.838 2248921.029 5856707.489 4745038.65 4457160.75 3894660.031 1520314.624 1289664.461 1310538.399 1856828.506 3673443.182 3585783.155 1159825.174 999006.4598 1319018.256 1622231.458 1032789.021 1539805.796 1240848.692 1658865.663 1278425.937 911723.5331 2002002.451 1422437.973 1075617.379 1868591.968 1278963.003 1077629.064 1895267.366 382137.3118 3461167.838 2966144.367 2087904.022 1212935.734 1557947.342 2415380.448 1641986.798 1707377.096 2844309.662 1519259.295 3261943.18 2097275.523 2723375.842 914855.8364 4311173.563 2321326.745 1942844.998 2219669.237 4141643.418 5242205.115 6595697.421 3183220.381 2590649.107 1027165.717 1170921.636 363977.6208 161446.9005 139952.4115 2123402.788 2217846.591 2188937.021 781632.3712 1076376.062 683661.8535 1930408.426 2238235.897 1863951.039 2295715.055 851282.5093 1443758.461 3863769.203 2599065.45 3857991.912 2332122.052 1799333.699 2867538.286 1694346.11 2188711.169 2302300.405 2501028.236 2823241.629 1927420.82 1492689.424 2604526.355 4636468.992 3805507.027 3566307.82 1646792.413 3125830.676 2011913.64 3534883.056 1970869.207 2164043.191 2933633.539 3413319.646 4329798.713 4477606.732 0 216689.4466 430753.3194 1255056.737 245.096_53.2 C14277;C17020 34-Diphenyltetrahydrofuran;Navenone B M+Na-2H;M+Na-2H Multiple NA;NA 245.096 53.2 4;4 245.1018_138.5 328443.6727 461341.0476 0 0 371046.923 324241.1838 347288.8791 99332.41016 398728.4006 315479.7391 309924.7729 183532.416 269126.98 186080.8239 150921.2973 328074.1364 246822.9533 192892.185 255896.6297 221544.8266 311185.1892 348686.8842 147634.9656 256872.6768 240802.6556 341625.3356 166754.0569 320268.0574 485353.0131 186889.1219 321152.4744 286135.1324 194096.302 183117.3518 367815.7417 540461.1849 227914.1229 215986.1263 259263.6763 186705.2872 257716.3055 220710.3896 401294.9047 300971.4507 195329.4304 214084.5865 183914.1601 373081.1684 157902.4183 272461.4271 265090.0656 308502.888 121028.4108 172604.2928 237378.2294 241907.7028 132531.3401 487890.0481 312989.1778 289867.4776 126772.8495 284614.5086 140618.9999 503720.2422 420981.6109 565334.2406 91866.84149 361362.2808 316942.1852 217421.9511 269229.1735 416524.1101 355359.4262 307136.4375 327351.817 225491.4464 249302.3696 168933.692 228144.4922 290891.2016 269018.7394 328655.2059 373789.5435 287723.3806 85691.25278 81468.51964 302185.4105 225536.6863 182787.7251 239460.9783 280194.0223 196653.0682 174450.2177 600197.4078 224962.6194 178105.7385 369625.0738 278429.1119 336569.7568 284359.1143 211273.2146 173738.5908 190843.029 372431.8643 351547.5317 344964.8584 161257.6789 116339.4798 381537.8704 264575.5493 155038.777 278472.5981 236845.3575 83694.97152 638312.0426 209565.9094 295476.4508 216245.7648 208740.0501 265793.5405 101175.2816 97361.73263 250503.4213 223482.6215 338827.6349 299562.6392 241198.5132 302430.0801 228377.6528 392558.7811 193840.9285 284451.7588 590288.1739 205595.4321 289658.3781 220426.1102 214962.7334 160076.7455 248979.8925 531850.3105 386106.1882 293681.7951 178276.6573 380065.0124 319227.4681 271239.8524 102626.292 180770.0708 307515 366367.815 258234.8559 325591.8691 263792.0205 18510.27336 143372.1449 227325.5924 621930.9738 712147.5596 274675.6371 299285.4432 387782.5801 174008.4965 191336.1549 315000.5346 131722.3688 244685.0732 342141.2616 302794.5578 350318.5881 234880.6521 274568.4093 112413.7642 185596.3572 172496.9311 243040.6838 239987.4601 237466.9162 421678.6553 275580.5009 274888.3631 248522.0972 432106.3809 209401.6094 193190.8491 366935.7762 417710.1909 307943.911 158281.2987 333237.5535 349263.9513 250103.5336 245.1018_138.5 C18421 Propamocarb hydrochloride M+Na-2H Unique NA 245.1018 138.5 4 245.1126_20.3 73343.75409 358568.1902 0 0 725042.6506 701191.4401 42129.7741 19499.73783 836464.6184 24100.71373 109410.6764 729537.3174 955747.9385 223640.8617 0 181075.7944 283251.9752 0 124518.6521 12062.06874 318132.7569 74847.78653 418303.9062 306938.5446 625257.3896 516763.0645 531981.4912 605813.8657 112158.1459 311345.5409 63593.17131 261319.8514 213815.2068 123819.7041 208009.6243 514740.43 519418.0313 407403.0795 63027.45492 264473.2284 67427.89315 446980.1011 71008.92277 217010.0029 597212.8365 589392.5582 0 1287061.693 543051.7913 535469.5962 211705.7934 271289.389 107587.2613 127163.9689 157135.9046 0 166162.0448 163261.3877 186922.5443 933120.8982 0 198007.3753 191637.0792 145932.8332 157772.7358 0 0 276908.1846 1142860.964 546324.2951 123954.0221 161115.6038 142411.2161 0 405962.3293 320138.1131 195740.9704 226342.9921 153210.5643 361265.9034 191400.5986 161418.7434 348700.291 712665.0069 143214.8931 1482318.192 236047.0302 152701.0993 126564.435 213122.2965 177007.4194 256052.2597 346447.7733 407866.8712 336692.1539 0 464970.5944 265133.2288 208604.5278 170728.1937 129785.0384 0 376416.3489 179876.2214 1271370.995 0 179432.7086 0 154809.205 1981414.556 308063.991 0 299877.8316 166499.2305 269079.5681 156067.2104 164097.5628 256083.721 234495.7387 201119.2109 0 0 197230.9671 277533.1057 640947.6716 174546.4457 206932.1152 322243.1163 765263.8292 560648.998 234451.8494 222077.3821 488384.8347 138280.7327 891831.9689 152641.883 169435.0769 173767.0644 168376.8832 214483.8435 247203.3025 254781.3644 310266.1935 188890.1557 285720.7665 432397.8296 252506.0894 720271.25 0 0 81674.75823 0 23193.85614 240.8790998 197977.162 139513.6747 104991.0844 254282.3971 435422.6885 657232.1027 427137.9752 210991.0216 409701.3516 351437.3964 0 685960.5887 36490.48449 0 0 212552.4486 360408.6653 332961.1988 0 296260.2849 364794.8288 688316.602 339353.3091 231689.2272 811677.8956 352769.7747 1577370.709 350775.0443 136360.7138 727925.4892 334176.1012 232104.2303 265775.5625 240563.0914 101199.975 450354.5353 795733.9253 245.1126_20.3 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 245.1126 20.3 3;3 245.1381_137.8 418793.9413 279920.0037 0 317973.458 199940.442 240012.809 108870.5191 368113.7066 53470.48846 299928.3938 340919.69 183178.3212 243869.2625 412869.0235 184005.4528 386104.137 157919.6782 204345.7755 421477.3545 276279.5446 213500.763 422841.6134 337283.9955 367878.3362 131890.4433 264477.3548 322567.7866 254296.3937 84665.16664 288026.1477 286436.6828 326135.5064 331228.8457 251913.7845 281950.9866 320600.6491 262952.5294 340714.1777 223900.8949 267342.1397 314662.3904 309062.4171 341580.0612 189497.4289 393681.7299 173296.2583 167695.9673 217193.6325 208665.0288 167719.6647 205440.8392 336390.9444 256905.2799 303437.3072 274508.8029 156939.2366 285764.4439 88682.40142 347460.445 419192.6207 155357.351 454740.205 470340.8692 268691.2979 434369.538 446365.1181 469036.9616 125217.3929 188436.7255 145658.633 464367.4254 200740.1769 285896.3447 223148.5269 166225.6103 228976.51 307829.7901 259719.5754 250240.5894 284259.9114 267082.6008 198412.8051 243504.0931 197341.8812 223754.0997 85022.15314 345539.2538 250371.2575 348343.9957 270663.3387 210720.2628 243648.9374 222705.0565 244156.2009 320396.1186 144967.6945 224250.5769 256241.9159 207729.2179 245251.0305 375263.118 393284.8449 116409.2504 242489.0042 123683.3661 221420.9512 317691.3335 244558.6346 202322.4839 306448.5369 185830.2178 315174.0209 223244.4284 405028.585 347361.0742 327049.8344 373732.2177 223375.4222 275204.3512 175218.6386 198558.5707 245806.3147 255195.7647 219625.5441 367513.6099 305422.1787 336704.5109 357416.2895 342649.975 288286.8193 404358.8611 147408.0026 263930.2456 90695.23521 301817.6894 346327.8784 193572.8883 165229.9999 370295.0694 151772.544 96238.721 254473.4993 178442.7421 310035.7523 330130.3484 208092.2504 299019.1539 216288.1881 304983.2631 173932.9955 224147.6998 376420.4444 240626.8232 150957.6571 364202.4761 201742.167 246329.1881 262427.723 320244.8623 234741.3451 206781.3743 256390.7275 188027.3369 510159.2466 227621.4676 257070.0421 173197.6698 284174.4068 136000.1696 259037.2538 166202.7402 287215.8834 219910.9598 184328.0884 241385.1279 301737.4894 271533.1235 284784.4255 142343.0721 269914.9043 393051.4442 309069.5629 156810.103 350049.9692 181432.3844 407647.3726 334631.826 254522.6124 210250.4745 345814.6654 462929.6488 245.1381_137.8 C02628 2-Deoxystreptidine;NN-Bis(aminoiminomethyl)-2-deoxy-streptamine M-H Unique NA 245.1381 137.8 3 245.1745_184.8 2471807.973 1386844.049 1773024.934 1642773.304 396201.9015 394513.5279 574862.5236 308645.4995 396641.9336 342729.2143 336266.0652 335566.3381 392878.1388 749824.2152 323405.5815 410908.0488 436309.9215 491507.3348 365889.1094 351590.6808 353563.6972 338585.4998 387102.3615 414110.874 369108.5665 379259.9542 403413.4854 514891.7603 463673.6434 384944.0185 298548.997 506511.9055 351193.1788 369203.8434 374662.9021 388492.074 382269.1367 358507.1676 336096.42 344549.2174 383463.781 561199.4329 243097.8287 273400.404 425389.1905 392320.0204 1453295.781 1496270.425 1121055.177 693548.5159 1787962.805 1738229.87 166026.9127 211190.0252 873771.5309 1099911.248 1023198.708 423678.0604 376645.619 246841.8435 290388.5387 517353.4832 721040.6721 919601.5541 641630.8053 406646.7051 373007.8884 267705.6595 272474.5656 153814.5313 208552.0669 224818.7508 188648.0482 240663.5196 239593.2962 218164.2882 869593.1474 703061.7891 668198.7856 806713.9582 830827.628 870434.2069 615314.1534 287135.1227 229663.6491 235500.7997 344650.1336 322755.2777 285430.0478 431936.2749 222986.2306 140199.8564 258038.8188 723291.9409 1834369.894 1610967.875 733116.3071 947706.9075 1717968.579 1645271.657 128426.4206 77531.6197 145696.8425 254067.7705 184923.6286 166529.5079 417614.4367 194521.672 470662.0078 796598.522 1023214.733 1088815.084 935566.7027 707752.0375 757208.9771 1152762.769 618997.8145 239947.017 219687.3198 233927.3036 188672.2877 191724.9632 226075.6064 307679.7932 276717.7524 325877.5624 437874.6071 609299.9394 1064637.818 860000.6815 817859.8489 696200.4142 339036.4297 221924.3083 249621.7085 518094.3971 295680.583 331247.6596 317109.4001 165732.7463 230124.707 1067159.634 1466225.991 1311343.87 761522.0878 794609.1403 1483715.223 1425460.005 135968.3061 106732.2908 115862.075 217995.6972 543202.6662 178407.4168 211477.4237 649190.1609 1024440.831 912657.5228 548215.6263 303516.8559 237744.4491 263813.9796 255281.1818 292165.6747 234544.3921 285716.0462 320621.0876 250941.5429 342711.6466 848995.1056 578237.4954 1062805.505 587323.0166 226499.0488 264420.7188 409368.561 276478.9809 435939.4249 146157.0236 194732.9217 185995.1267 263059.0722 835491.9227 1012650.021 932664.3499 751472.3263 267056.9866 1503098.618 1450304.992 813965.9031 1975591.11 245.1745_184.8 - - - - - 245.1745 184.8 4 245.8734_158.9 267504.0525 68915.4476 124345.1051 0 269554.3577 355725.7809 616516.5325 544137.7024 410284.7279 357324.8743 338919.6971 0 339024.7304 386456.3837 445802.9702 231343.8133 369877.8719 430615.7687 293424.5629 242248.7527 279868.9289 280283.8611 0 184930.0186 0 0 197583.9902 135425.0999 324126.2435 269200.1875 195115.4548 240311.4725 180090.6235 147208.8684 165791.3844 231224.0653 155947.9407 204169.1194 174222.2069 279273.8672 260275.658 0 0 267750.7792 0 0 0 0 0 0 0 0 250630.3773 303360.4253 171734.2323 353589.8806 361706.035 328606.9332 265783.6681 213911.4483 362710.3656 186969.3921 182850.4518 0 0 0 287830.8247 0 0 0 335286.2521 320896.1736 168481.0199 0 194558.9641 214491.3532 341755.5127 153340.6558 266147.0512 0 303662.7658 271085.7579 326185.6958 0 322495.3106 0 226174.9099 192159.8098 247854.3745 251996.6547 336246.2371 262673.3673 0 0 0 0 0 0 0 0 229553.0703 0 211165.5061 0 0 322105.9233 305637.3246 350480.5438 344528.0095 0 358392.7915 217067.0459 239411.2106 154533.5048 357795.3935 288698.5757 317281.2251 386987.8321 225837.1448 255565.2639 412469.1111 0 192573.0107 247086.1195 210200.6617 244788.0314 320156.4564 0 0 260662.3299 313929.1715 278175.1242 0 295463.924 0 283561.0001 427197.7016 0 210349.1177 318041.1383 0 0 0 0 0 0 0 0 307704.901 0 230730.8233 216639.8906 359732.7653 337377.1413 387999.8793 254174.6341 0 0 396754.3286 198900.9894 298534.7589 244287.8966 284406.2662 308995.026 214498.1229 0 274381.527 0 0 0 0 0 252788.2879 0 0 274474.3721 0 0 0 0 0 0 0 0 137766.7085 0 0 0 0 0 0 245.8734_158.9 - - - - - 245.8734 158.9 4 245.9103_43.5 969798.501 1411477.898 829730.4932 1121469.024 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 942009.1876 907619.3321 1267310.878 714084.8462 934282.8139 908999.7807 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1137553.292 1149881.765 936154.2556 915071.674 1065622.616 1141156.742 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 0 0 0 0 0 0 0 0 0 0 0 0 0 873943.475 1074010.772 900279.2285 957352.6758 1021296.485 1128389.978 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 0 0 0 1107635.049 1108749.929 887504.4905 970002.2786 245.9103_43.5 - - - - - 245.9103 43.5 4 245.9956_142.3 0 945496.1178 372292.6719 639745.8887 711884.6222 906950.3793 753249.6809 836794.3644 573832.4049 888144.4418 874586.5786 648627.8493 765745.7715 795369.0237 390971.9667 357674.0493 1052135.621 522528.4254 852931.6865 1186095.252 761526.036 989332.4826 1024623.25 484937.8264 769986.7829 799495.0435 968527.6164 1232255.511 644243.7316 536028.0329 305319.4418 677763.0205 700856.574 662772.5749 435800.9571 1228307.297 952412.0768 771126.0608 1186952.877 961822.1376 1315284.505 1119250.185 412283.4038 1050683.282 1192864.052 1041534.612 728496.3479 1126139.802 1026417.524 397742.5019 1045784.25 739838.8952 289406.9049 819094.8215 1132664.928 1131769.205 903491.3797 937381.3402 1124452.802 584782.4181 1104005.35 798216.3914 968557.9178 781319.3964 889125.1573 802629.2485 953004.5071 500279.2262 1096865.114 690392.8582 355738.6071 958643.6515 646239.8505 621705.2181 555214.6762 755785.0733 491069.6308 991820.0549 866159.373 629640.0968 588877.5957 1007786.671 893679.7483 554075.473 1359665.816 1045719.825 1157442.152 961620.9527 957816.7962 789032.1215 1111571.009 899730.321 1227635.105 1150985.483 752474.5419 591583.4253 939397.6053 679652.4172 378776.8135 378064.5923 1250591.18 810772.1401 910324.9864 475891.8264 827249.3744 487555.3699 1286074.603 784576.738 661673.6894 909297.1902 955862.5879 916132.3028 772551.0538 648115.021 897357.6024 595606.6299 1092429.832 1018889.139 950150.748 1006080.883 1112565.993 1084791.041 865685.5341 558670.2888 1175050.171 1046967.606 620001.0437 831456.3706 940286.1828 1145909.068 731493.8128 1217794.834 1134571.317 621666.0199 1236580.924 1083827.901 850823.0253 972897.6059 1015404.75 619389.6591 934285.9034 950847.894 565127.5154 168057.1582 1246419.359 696351.1113 722192.6086 667893.5835 704501.5604 353312.1504 834369.8316 976806.4484 590121.4131 1200378.935 632419.5055 1078643.736 781042.2896 1075887.069 597065.2121 999296.0625 599969.2353 724689.3179 1090125.216 768004.3049 1308270.326 854736.6867 866256.8593 1128070.054 1014361.117 984754.8624 524878.6642 820742.8868 1211229.982 899437.6533 968886.3008 876711.482 1137740.4 1389027.611 1026911.159 1151967.89 816877.8065 959308.1677 1180362.398 1166330.919 619160.487 433369.7272 1006591.454 636903.2024 732583.1685 1004799.434 944317.2541 245.9956_142.3 C03149 N-Phosphotaurocyamine;Taurocyamine phosphate;N(omega)-Phosphotaurocyamine M-H Unique NA 245.9956 142.3 3 246.0509_34.7 1666448.656 4718477.184 2525537.345 1206210.281 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 2294132.733 2467552.139 5176881.47 4360453.881 1857631.207 3596652.594 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 0 0 2067767.958 2250497.41 4118175.603 4810395.443 1808913.368 1736130.789 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 1573494.068 2068397.198 4192717.818 4645160.956 2139260.692 1505776.183 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 1970639.089 1867453.756 4530628.754 2787663.313 246.0509_34.7 C02162;C06355;C09285 Isopimpinellin;58-Dimethoxypsoralen;2346-Tetrahydroxybenzophenone;Pimpinellin M_[-0];M_[-0];M_[-0] Multiple InChIKey=DFMAXQKDIGCMTL-UHFFFAOYSA-N;NA;NA 246.0509 34.7 2;2;2 246.0604_19.6 0 0 0 0 448660.6824 354245.7031 0 0 0 0 0 51730.41224 0 0 0 0 0 0 0 0 0 0 0 0 331375.6961 316546.2471 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22827.82749 0 0 381704.8927 354067.7162 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 452839.6107 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197103.5192 111407.5569 0 95827.49274 0 43253.31719 0 93559.37316 0 0 0 0 0 0 0 0 0 0 0 0 108329.6741 0 0 0 0 329020.8799 0 513871.7693 0 0 0 0 0 0 0 0 0 0 0 0 0 135908.9582 121562.9516 0 0 0 196489.2778 0 0 0 0 0 0 0 0 56995.93681 0 0 147533.7537 236268.2908 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232728.0642 224603.4839 0 0 0 0 0 0 0 0 0 0 0 31534.60436 0 258913.0863 291981.4004 0 143694.9156 128094.0392 0 0 0 38656.20884 196490.0079 207394.9896 200090.8816 0 0 0 0 246.0604_19.6 C05931 N-Succinyl-L-glutamate;(2S)-2-(3-Carboxypropanoylamino)pentanedioic acid M-H Unique NA 246.0604 19.6 3 246.0735_35.7 21304432.66 17348677.41 19361034.3 19081004.03 0 0 0 0 4894950.451 0 0 0 0 0 0 0 0 0 0 0 1069580.871 0 0 2924442.785 0 0 0 0 0 0 0 0 0 2745475.726 0 2964243.784 0 0 0 0 0 0 0 0 0 0 18306299.38 19325088.72 18435829.63 16769083.12 20439819.27 19982698.26 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 17225983.48 18259352.52 15346353.95 18292790.27 20389566.3 22236093.6 0 0 0 1947804.991 2481302.258 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1984182.492 0 0 3364939.507 3090520.405 0 0 0 0 0 3116376.288 0 0 0 0 0 0 0 19737149.99 20570231.65 17104517.26 16748002.1 17856140.04 19110229.37 0 0 0 0 1765669.685 0 641204.119 0 0 0 1493300.31 0 0 0 0 0 0 0 0 0 0 0 0 0 1861424.636 1611109.382 0 0 0 0 0 0 0 0 0 0 0 0 0 18486498.37 18030183.88 17371382.03 20240963.71 246.0735_35.7 C07313 Streptozocin;Zanosar M-H2O-H Unique InChIKey=ZSJLQEPLLKMAKR-GKHCUFPYSA-N 246.0735 35.7 4 246.1778_185.3 375379.144 207980.9854 277169.836 254051.5903 0 0 233888.7152 817763.8355 0 0 0 0 0 0 289151.911 281723.1892 0 244643.5525 0 234951.978 0 0 0 0 0 0 0 222479.155 0 920460.9068 358682.6822 0 0 274838.4521 0 0 0 0 0 0 2533680.33 1242363.066 558053.2864 287536.7221 0 0 230557.7466 219942.4717 157573.7977 0 77199.10061 112538.4027 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 600920.7892 0 0 0 0 0 0 0 0 0 0 704451.3961 0 0 1435026.119 0 0 0 0 0 0 0 0 0 0 0 0 53726.58564 84717.49706 0 155628.5439 108133.3052 112049.7606 0 0 0 0 0 0 0 0 0 0 302843.1857 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 427706.6371 0 0 0 0 0 0 0 473374.6725 0 0 0 0 0 0 97839.03882 101795.6493 344772.6377 758732.3839 93205.20845 75840.67319 0 824922.5862 0 0 0 0 0 0 0 0 119291.3158 0 0 0 0 0 0 0 0 0 0 0 676487.6737 441993.5058 0 0 0 0 923747.2046 0 0 0 0 0 0 0 0 544194.2874 0 91810.35654 109790.9666 1322787.647 111698.7877 246.1778_185.3 - - - - - 246.1778 185.3 4 246.5752_35.7 4344891.322 3900717.11 4571162.724 2674232.97 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 3177516.297 2942076.657 3805032.192 3869291.302 4020186.711 4493940.904 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 0 0 0 0 0 0 4330283.637 3783199.735 3067407.635 3326539.839 4339660.132 4216310.495 0 0 0 1285550.756 1086091.819 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 0 0 0 0 0 0 0 0 0 0 0 3987406.028 3906665.032 3171802.382 3467765.876 3512487.38 3732943.468 0 0 0 0 943305.7024 0 0 0 0 0 880800.052 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 3994946.205 4048359.276 3641126.873 4425052.384 246.5752_35.7 - - - - - 246.5752 35.7 4 246.805_29.9 1397117.358 2496232.337 637748.0377 595781.0237 1266747.971 1234943.797 2868276.403 4651864.835 3270603.058 4237478.479 3759055.577 3260770.397 4546567.422 4754079.504 3518729.686 4750040.276 4116624.458 3317424.738 4265544.152 3322483.495 4034576.017 4523210.307 3408871.431 2675832.676 2239315.125 2333426.489 3763922.899 3778815.696 3518515.703 2549248.267 3895329.071 3720111.254 3963294.862 2980464.778 3630588.803 2886416.689 3280969.528 2634658.092 3464667.077 2768690.05 2660724.745 3220456.119 2544495.301 2729206.857 1366244.358 1413834.999 0 1563582.096 0 0 0 1235131.154 2815575.325 2909443.268 4346532.953 2516830.108 3099213.905 3851777.528 3580652.958 3571925.777 2057670.376 2697075.769 2380393.445 3037358.632 3452596.879 2839298.315 3114055.301 2934967.315 3450968.497 3061603.8 2754652.751 3507642.667 2150671.204 2142568.312 2761180.807 3576460.176 3036151.978 2298572.54 3449103.516 3746480.195 2393158.997 2584997.592 4080000.479 4158406.886 3300613.588 4245893.298 3972705.337 3439864.119 2681752.873 4637996.317 2677401.527 3045692.312 3167513.386 3047510.389 4832609.139 0 0 0 1382431.65 5136053.188 2024537.335 2214150.49 4782452.898 2664776.604 3892364.341 3361039.184 3564741.36 3598309.507 3841070.428 1844862.086 2903776.045 3189682.033 3424342.153 3422827.247 3039428.224 3206168.812 2946196.937 3492594.902 4489880.795 3200006.49 1407986.046 1514551.326 3380367.127 2865179.662 3002070.829 3731762.274 3226486.711 3441495.366 3606881.045 3240428.958 4595056.786 3919740.194 3531783.672 3600425.175 2850413.186 2737539.691 2898928.963 3351376.314 2311546.115 2902434.8 2538192.704 3029876.868 0 0 1920008.825 0 4132243.033 1710457.552 1985793.033 1899544.663 3473834.238 2323943.11 2603202.454 2170940.3 3398577.275 4447440.393 2646149.828 2138315.195 3045393.097 4169060.804 2519027.88 3474455.025 1938777.151 2238068.851 1411351.884 4449784.631 3256166.356 1867269.903 2069465.241 4135431.787 3710387.967 2730716.133 2883254.684 3680385.737 3111034.219 3277317.356 4059894.547 3446598.299 3420201.344 3700074.304 2730050.682 4079446.254 2789326.179 1698898.628 2495027.407 3126638.706 3105165.224 2973397.825 987116.1117 1658000.874 5034567.308 246.805_29.9 - - - - - 246.805 29.9 4 246.8735_27.4 4875344.793 16271812.25 11766697.64 11488993.21 3374281.296 2520369.459 3447114.412 3548934.773 2776807.216 4201356.643 2387493.345 2525161.347 935040.0897 2760105.485 2515527.172 823178.0363 1618949.347 2719087.811 3270161.769 971963.4165 960803.0597 3106061.084 2820688.953 2417052.908 1640373.398 3322717.944 1598168.729 1815188.274 1245373.759 2395984.74 1623705.369 2996729.474 2362506.761 1924084.229 1730090.36 624548.7312 1460152.575 2558397.845 3629888.559 2864884.213 3619769.568 884418.2328 3855726.625 2725964.286 2375481.159 2526710.409 12643462.94 12289345.85 16727770.41 16453663.64 12274340.11 13046847.44 3101825.432 3030670.304 2556822.86 2262355.602 3432769.9 3241877.407 2131373.398 1394605.929 2866847.779 3115794.141 2286789.534 3104533.122 2262087.805 2534071.658 3155743.139 3085308.521 3565082.835 2885661.604 3233230.63 3479382.787 2080797.706 2815505.349 2504980.167 3255297.645 3154086.495 1340089.227 1915319.859 1917790.461 1899960.981 2276850.66 310811.9624 2049018.669 2118454.743 2156359.435 1935402.335 2830523.784 1278038.543 1139235.076 2987936.017 2045967.234 1562508.48 3120712.892 13121068.53 12185875.91 16118036.85 15400971.91 13247370.97 13141256.39 2681951.774 2112540.078 2315159.832 3131973.681 666782.1677 2678630.914 1496378.155 2148644.011 1238603.672 678794.5243 3226212.716 1951757.327 2676018.116 1931291.437 2885578.243 2615050.426 3318740.745 3500277.412 3185065.945 3412475.393 2334824.738 2685612.777 688159.1083 2748352.164 1880075.45 2482851.755 3033967.348 3477248.099 2804814.321 2397271.3 1095780.993 2873700.641 3322154.184 2096472.398 441750.9838 2742240.548 3522237.603 3168263.459 3217284.627 2842821.962 2792997.753 2884116.174 13236107.82 12872989.57 15543712.98 15459611.67 13002195.05 13227610.31 1535483.381 2156960.474 2770101.439 1951663.704 3291012.116 2684328.688 3011225.791 2405046.191 2618735.965 2058516.665 2674446.627 2536026.013 2232349.132 2306027.502 2189009.167 2214947.691 2211928.312 2778972.255 1190954.813 2274149.981 2674284.785 3182469.501 3030905.94 2177350.073 2057924.201 2284678.333 2116097.663 2514677.921 2139740.612 2331329.423 3087454.342 1998855.404 2436793.09 2759455.384 2429957.681 1785710.726 1729800.542 2595759.224 1983860.424 12970288.46 12535246.71 15042223.63 4010151.078 246.8735_27.4 - - - - - 246.8735 27.4 4 246.8826_30.9 2953543.602 710710.0372 290105.0973 271008.0176 3009171.816 2930238.635 896400.837 1015304.696 3172660.888 1274971.15 1514164.233 574198.6043 1435239.149 1034302.801 1377687.84 1185869.407 1328041.379 1051385.907 2036363.359 315759.7702 2312371.936 2325259.579 678492.7455 1446991.305 3190500.333 3097746.44 1609879.549 1928324.096 1103178.819 920409.0969 803730.4226 1214236.739 2396178.467 2640475.794 1476355.084 2872772.759 203681.3924 709092.8 337012.3751 1478636.945 1644668.087 1865652.908 2364122.969 2013477.742 2912514.776 3302495.232 464852.7083 828399.5371 419563.3657 855839.3216 1134853.567 393001.8408 1163305.889 1263611.851 3158654.706 1191943.283 803005.3306 1241161.722 1490207.713 1368234.616 467021.689 1308173.195 3333788.769 2407670.646 1665944.291 347650.6139 921599.3813 1288491.33 3070005.489 1462247.69 1014551.165 1623388.882 1494884.096 1304299.553 1858442.003 3933837.201 2261651.581 751964.6497 890326.9012 1931718.351 1123134.825 463003.8479 2361031.267 1537636.516 2059277.574 1678773.92 1111341.229 1584820.547 738993.5761 793201.1369 646605.7324 2574790.151 3166565.018 3388698.958 381879.1853 354654.8559 531562.0223 462043.7092 1176249.803 966677.776 975392.4666 1048587.568 1379756.902 2522517.445 1584745.384 1162062.294 985307.8508 1052372.445 1642728.427 2944805.162 3066905.873 404696.812 2463748.09 1528687.569 737597.8057 1139151.224 1323395.587 1856411.008 948777.3046 1356597.456 1118462.546 1081847.412 1404014.713 908735.6009 2594645.545 4604062.56 1071517.963 3133912.175 3469638.442 2968091.646 1203252.101 1184408.183 2198580.468 325132.9661 2893623.937 577374.9165 1159984.366 519022.1613 1275559.196 897379.3845 2290185.464 2392602.405 565789.6496 378233.7167 430651.4343 222764.0714 975376.8718 1053608.703 695314.4605 563807.5386 1643989.065 428540.4564 1485501.259 546714.458 1356562.992 1591611.485 1098040.844 952129.2331 1205837.051 1880850.868 1732565.908 2770250.756 1402203.891 2399927.935 1905140.944 2466508.687 820452.8849 664025.8 921032.428 1657571.466 2516638.521 1911453.887 527641.7462 2868944.181 1995226.407 1000368.463 2197217.787 1383821.652 562863.7891 1486637.209 1903427.012 1382643.949 1473954.044 4251077.586 1577251.309 2387229.932 2097359.772 698089.8087 956285.1816 460248.0245 4983660.813 246.8826_30.9 - - - - - 246.8826 30.9 4 246.8892_131.2 764625.459 381055.4239 450425.6599 380682.2857 1019614.112 1063692.628 2323760.132 1856577.005 1499308.305 1264730.894 1195435.196 1116335.693 949029.838 1235318.808 1529965.673 669780.5046 1198550.633 1419890.564 1038015.049 1062130.223 816874.1847 509873.1415 760613.1072 672413.4501 562613.0617 424918.3588 869841.7371 781635.1618 816083.2745 656961.9119 790019.6136 866394.4486 456681.7508 824318.4263 839643.651 561370.9042 781898.5009 740672.5286 570610.3157 761393.7516 673848.4255 609186.3817 607723.7333 677470.9014 464155.6739 430034.7267 146886.1879 289031.9926 194854.0897 540130.4266 347617.2273 546983.4868 951769.7016 1391664.341 1332312.787 1593435.248 1452578.482 1582779.184 1542724.162 1178455.013 1619536.829 1322667.621 1149777.467 663643.1854 436364.7283 885241.054 830718.8147 662546.8942 829409.2179 840132.2498 923265.7761 848447.6221 354552.8459 975807.3212 804296.9212 713445.4198 619349.6902 911569.0505 923572.9786 844076.6304 855772.293 783141.4065 809254.3259 558475.4107 674097.6365 504519.3877 653410.1893 682054.0744 989430.5287 616520.0258 749922.791 747724.8937 540499.9909 454312.5105 351737.1775 186231.399 233655.0287 277980.6314 534850.7663 250150.729 717619.6494 950280.6519 690638.0067 741722.3827 1036686.868 651957.7944 1053790.726 740027.4635 860331.5317 737614.6835 534230.2381 538800.8668 856746.4948 1025697.626 1031450.645 803152.8062 1047313.447 696770.2225 699385.6674 1243749.15 1153270.434 852133.1997 1102918.852 351050.9583 845251.6569 1074439.088 1244693.675 1335887.052 852613.7291 1145288.1 819146.8068 766717.9086 723372.6684 705842.1472 643551.4641 1185742.698 1094138.658 1141174.001 1110915.585 1224054.913 774779.1751 921871.821 166805.0207 265512.4682 429741.5052 462249.9766 292619.7437 327601.0047 848748.6035 1140404.452 1232659.349 1018565.341 961219.1192 778173.1356 1110172.008 969996.4427 928581.267 999654.2492 823098.6359 1061362.166 583260.9042 1156093.042 1089879.268 1193543.224 1153844.397 1071328.584 800317.3153 1219707.844 1222683.353 496292.1603 351202.9469 1080575.194 693792.5252 1115942.571 574169.0427 1086951.645 186825.095 608836.2698 875056.3789 1050703.915 367922.8586 419115.4274 600808.9984 853569.503 436808.1888 1037476.433 689953.2967 541180.8637 872008.284 1111317.753 372676.213 246.8892_131.2 C18238 cis-Chlorobenzene dihydrodiol M-H Unique NA 246.8892 131.2 3 246.8966_105.9 12292872.92 3222816.5 4893747.318 3631931.626 12417250.25 8848571.239 15891463.15 15060343.28 13721792.54 13284611.47 12682705.46 9353412.633 12616034.57 12985906.33 13422796.02 8237304.962 12648015.89 14537792.02 13758458.88 13671345.75 12205562.27 8801695.698 12826007.99 13899939.47 6500841.181 10249735.91 13885474.75 11228303.55 11614866.83 12366274.81 12831500.07 13221107.52 12373831.95 9694662.486 13478339.05 9292329.008 12800632.55 15792874.32 10041670.87 4180500.194 10715827.6 20261502.2 19801524.58 20577826.53 13394027.24 13642256.17 5578913.393 5274180.621 7318378.661 0 4486360.248 4457604.321 16203287.35 16414630.38 16127138.27 16293272.81 16093659.25 17063659.86 17091528.68 15725290.53 18133332.16 12403797.97 15273061.02 9643575.988 11319672.54 12913891.33 13221448.3 12525431.11 12715283.17 13087664.63 13518787.21 12101428.19 13649948.33 13329642.59 9869539.258 8268887.428 12216902.3 12345170.72 12370938.41 7733180.762 11442535.32 11441487.84 11493375.99 11737164.45 13346710.16 10710269.51 13302998.79 13277843.21 13654422.29 11609174.3 13431645.05 12409513.15 10883123.48 7824849.746 0 3267772.642 8706284.807 0 1880858.97 4851462.618 15135436.62 16086274.04 13883401.67 15317488.01 14809548.38 15319320.81 14848221.14 15512457.41 14358635.7 8113205.838 11853836.41 13857626.18 11310957.31 3322004.878 13431514.21 10664087.34 14770653.93 13442143.75 13799218.28 14268490.65 15209444.01 14889263.17 14180385.29 9858562.893 6116914.801 8953337.216 13908877.62 13099650.35 7795663.342 7001768.18 11982849.27 13723877.76 13238650.92 15169858.66 9831565.536 10340194.37 14062381.06 14501515.53 13399193.62 13972005.01 12348922.78 8393482.749 2179969.849 2150000.968 9561834.606 9284925.628 5907147.455 4736214.366 12998527.69 13291492.95 10466216.08 14096373.63 13310991.03 13304678.58 12423303.74 12343644.54 9459985.91 11860027.53 12396069.6 12744063.24 9861695.151 5525904.446 6667085.412 12702325.12 9368759.233 9717850.501 10222599.77 13310015.68 13611678.61 13180664.21 16071947.41 14163585.16 9909394.546 13592813.87 17906425.03 19352147.55 18597916.17 9590114.254 17719523.93 6002091.758 8573188.634 9154470.642 15833469.4 15073616.78 13589783.2 8147734.979 10807875.69 6890846.918 6108794.156 7596257.081 11715815.37 246.8966_105.9 - - - - - 246.8966 105.9 4 246.9038_42.4 10665127.38 15902337.01 12237521.69 11841407.21 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 12608576.22 12421885.32 16053910.73 14059487.45 16908318.55 17032298.72 0 685989.7563 0 414953.5396 0 373646.1386 460127.8136 0 0 0 865406.2749 0 414791.0014 374678.457 374939.2863 386467.6273 375163.1037 0 385812.7607 709601.6173 376047.5489 418225.4285 381997.3901 474098.9416 0 601640.2823 381809.8863 393756.1828 0 374833.488 373847.7837 373605.2858 447955.2556 0 404129.1234 372768.3275 392575.1184 376443.1575 427138.6677 0 473810.0042 643455.2006 17055275.79 17826360.89 13858551.47 15250745.5 17600731.48 17779722.33 564562.7453 491811.9861 486364.3432 977718.5472 531802.9052 488578.0358 487091.5636 538694.4494 0 0 487135.1679 486839.6506 541318.1463 487815.6841 0 507035.8759 493996.9536 495298.676 511658.5505 486375.5026 618664.3016 0 555918.9701 787520.9796 0 720330.2839 486427.1665 511550.6764 486162.8542 0 935596.391 544865.5929 0 490425.5351 0 0 490187.8814 488175.2645 913473.3108 486857.423 0 0 17385415.57 16971546.39 14796881.06 14247226.38 14603939.57 14439189.35 163554.1194 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30495.24642 0 0 0 0 0 0 0 164086.9552 0 0 0 0 0 0 0 0 0 0 0 14875550.9 14593706.52 14747516.17 14281379.36 246.9038_42.4 - - - - - 246.9038 42.4 4 246.9292_76 379200.5099 751324.2814 249732.4092 112917.9864 247398.6507 260533.6806 175619.5982 265855.4125 242397.5793 265602.584 291812.3799 309350.6063 190068.8039 269377.353 229150.4303 400720.3649 555131.8766 327339.5513 324332.2374 184099.5843 236224.5833 249986.0786 141960.1905 216182.1774 328161.1039 534149.6326 141605.6139 159335.8442 249980.1924 148886.3463 270238.4275 168360.3085 284804.0969 274646.9495 217029.5173 205470.8816 302659.9005 271332.1491 130109.2042 90679.72839 65773.8773 288775.6348 208916.0204 365421.6362 329538.2064 138561.0204 149381.2119 291992.3311 393985.9327 574319.7278 242176.3444 115059.602 124854.3016 0 285418.1464 315086.7562 388654.1793 221328.3521 209311.0553 271783.323 364890.5303 269247.5312 0 295903.9675 378539.3079 174346.819 285200.6932 253734.7023 162750.4746 226235.5861 129819.6782 173190.9445 256779.2418 114328.1683 153291.4515 353658.9336 240079.7228 246340.1286 262373.915 319869.759 279733.7399 149096.6579 330535.6282 218841.4 314059.5706 228585.7093 175541.0677 123624.3922 0 180961.1193 222571.0529 202663.42 291951.4347 285170.8466 126471.8283 174104.1706 811302.308 653740.6549 251124.7813 308666.2966 141493.3742 139900.1293 353302.7772 295080.8321 171377.1257 92939.43989 183614.8979 144339.6491 141354.9394 129322.5061 349518.4202 221898.6836 184351.1999 249279.9339 139531.4445 169797.0481 303507.5567 281134.1561 200480.0911 333280.6317 397463.4552 129489.7666 175452.2313 279680.4135 714804.2486 361923.097 181484.6401 298415.7211 167148.6387 570048.4993 246627.9658 282332.3816 296265.1785 149055.3267 299098.9979 240150.7152 305297.9555 172440.4752 201094.6844 84464.6723 179011.6763 192460.1297 180718.8007 236318.6712 513038.6587 740058.2775 240796.9005 236823.3224 0 306973.2312 398966.0482 153652.7352 211742.0364 167018.9421 174725.4748 196044.0313 101787.4485 283497.0257 268999.3686 252070.5479 269719.162 414753.2052 262773.9693 258472.8661 191826.7136 263450.8313 285505.7998 0 159681.481 161718.6453 282099.3316 224014.5313 167157.7768 345507.9718 302819.272 88926.72419 326077.7046 192319.386 0 259950.191 146648.6849 108807.0787 248245.4986 253252.8925 92576.23947 189939.8093 207209.3114 184790.1185 413370.7449 700291.3365 219618.9098 246.9292_76 C12105 Thiotropocin M+Cl Unique NA 246.9292 76 4 246.9559_79.9 0 938044.2034 1910998.333 1978621.311 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 1429778.479 1300070.112 794861.6897 647332.8425 1418890.474 1783323.468 0 0 0 0 0 0 0 0 0 0 0 0 0 593512.6298 0 0 0 0 0 0 0 0 0 0 408749.3226 0 0 0 582541.5692 0 0 0 0 869005.7896 0 0 0 0 0 0 0 0 1892986.727 2068757.817 656085.1604 762713.1352 1952879.779 1999824.295 0 0 203521.2411 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 766910.2354 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140138.4721 560595.4706 0 1994882.447 1885875.573 663803.9035 744272.3005 1691194.048 1994960.696 0 0 0 0 0 0 0 941662.3492 0 0 0 654254.1789 603393.1604 0 0 0 0 481216.0213 0 0 0 325247.3117 633751.8123 785978.3049 1016473.125 625403.2215 308907.1549 295593.9338 2859056.7 694813.2085 825956.7652 310873.4854 0 0 263523.5953 733238.865 0 394702.254 278836.4014 1028690.023 1529435.502 832840.3074 0 246.9559_79.9 C04323 35-Dichloro-4-hydroxyphenylpyruvate M-H Unique NA 246.9559 79.9 3 246.9612_32.4 3536069.975 2017264.417 2118500.581 1692238.885 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 4322906.841 0 0 0 0 1074446.975 1086834.544 1392944.289 1995362.235 3004249.484 1751355.274 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 2106041.433 2193579.258 2094375.652 1991185.909 1863757.777 1581978.569 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 3280686.798 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1461026.105 2141190.291 1925978.572 1567735.32 1638337.322 2125294.604 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 1438017.685 1695165.553 2153458.019 4391222.002 246.9612_32.4 C19398 trans-14-Dichlorobutene;trans-14-Dichloro-2-butene 2M-H Unique NA 246.9612 32.4 4 246.9798_70.9 314607.6829 282223.5419 316969.1239 268930.5421 499381.7082 424919.6202 294807.8145 417528.256 342234.0343 287272.6399 433840.2915 635969.8996 400861.4882 328868.2688 481837.5739 752481.6641 989795.4145 525549.0597 568873.1179 508737.2523 716434.6593 491877.0165 342995.6149 367362.5091 235958.1304 328839.9984 280499.2918 538514.6143 408617.1721 370395.8029 223031.4169 236747.7357 402777.9772 410752.4497 223877.0714 320416.1491 291161.1754 360730.0215 316098.3948 326001.6477 287916.7139 271701.7813 656312.3144 302929.539 466556.3027 464047.1181 111953.474 88510.65401 298961.1087 579345.4332 0 131868.0109 481550.1848 437362.1603 469573.8553 499184.2013 583703.3183 434420.4423 470970.2404 561909.8198 460202.9477 459782.2866 673328.8412 569068.6207 486020.3626 314110.8116 336477.4099 423910.3172 364875.2281 328092.6992 387061.46 345002.9227 328420.2679 301624.8015 264632.233 540030.2108 345171.6526 338722.6807 332115.4519 269292.0864 303057.2599 367072.2073 416742.7888 293091.7249 459746.7952 437411.6156 394603.1031 372405.2347 346145.6312 450134.4293 353570.3271 412318.5754 477127.7168 483425.9955 0 166852.1121 394370.3723 352241.1628 297348.9065 278768.8552 336197.3451 274945.2616 443511.8569 352875.7433 433173.595 311802.842 405152.1079 276267.8264 335842.3141 377051.8576 437301.5008 437801.8259 307857.5235 491340.4895 294272.3696 337346.8696 401019.1302 380474.7734 322954.6915 382494.2728 341614.401 313037.6932 333614.2713 248386.2633 1183362.593 625879.0113 309779.464 203084.9138 403715.2768 1009249.46 458956.8955 395269.1209 312258.4153 316058.1412 430253.9877 398966.8128 316576.367 413113.1543 384962.1853 372279.5259 450751.5043 396597.951 182852.3279 158425.0068 350910.5427 356618.9261 243805.983 38721.71707 262839.2156 308425.4897 479027.7435 252861.2766 330854.4009 297360.9697 387089.2594 345114.0833 313705.7497 422761.7237 731997.4458 312363.5556 441785.4723 594048.1712 536173.054 506329.108 447134.3774 465217.8677 284998.5137 295988.9692 357697.3781 363753.9609 714820.3429 303876.3913 148232.917 597823.6564 567436.4199 427633.2738 599537.9796 370226.4793 162227.5026 483759.2936 472809.9349 473775.032 353113.0539 431867.5978 404897.2657 461847.4794 415299.721 68362.21141 60451.30539 522018.5974 408353.4605 246.9798_70.9 C03167 Phosphonoacetaldehyde;2-Phosphonoacetaldehyde;2-Oxoethylphosphonate 2M-H Unique NA 246.9798 70.9 4 246.9807_20.3 462803.6036 338466.7192 799615.2171 1088907.352 2388472.132 2550242.017 412964.7544 470518.5535 1863613.016 1214368.82 487909.5418 590027.6522 1902982.897 628612.3051 461288.167 616394.8403 735454.1057 654182.6015 519329.2123 624782.5596 738296.1545 976585.0232 1716896.923 1456619.259 1468314.486 1176946.383 1638504.661 482005.1491 555860.5652 1441002.075 931005.726 1567283.543 531656.0543 1523944.829 1158109.502 1259203.163 589926.8578 2337447.299 449033.2895 456290.9235 1793030.776 2038861.396 709007.6905 487247.5562 508948.0535 1451660.088 226500.9119 335346.7157 200769.3005 2247608.186 678691.1066 741364.5621 583475.3352 599858.201 733609.2538 677169.3103 827263.9705 625111.3123 580207.613 3496457.658 538154.0699 611327.3492 730454.3101 727084.5162 751275.5107 803250.7092 715677.4676 735821.997 903996.1975 922626.0684 698938.4215 975373.5858 794798.7436 794491.1009 807078.7551 963123.5534 779729.9618 680472.7219 794880.8293 822284.5843 984429.4161 806062.3208 900531.4698 1013420.636 1738519.482 781495.1599 947288.1631 854422.8961 742341.7381 876165.5972 911971.3526 3009435.715 966903.7755 1067313.783 964362.6896 933728.3294 2134287.178 558814.3756 611434.7258 679174.0251 615459.4661 532966.4592 2639351.242 594488.3888 1333376.154 1118777.916 685427.6041 701116.0621 662667.7096 664746.9882 2824772.279 526712.0931 788828.322 733859.4851 597941.6522 655662.3945 726189.0212 1381238.133 629664.5244 1261871.877 695342.2562 673274.2738 645708.3845 1901456.083 1620647.207 639827.1314 621316.3173 672258.446 2523222.175 1431005.428 1349516.441 2914028.943 770067.1916 686351.3343 895713.0025 670444.4398 671503.5613 695635.4726 1640790.194 711641.9426 713979.8027 676699.9866 770961.797 667105.3144 1055192.451 666288.3552 678465.0593 620970.9508 675600.3434 618008.8807 730018.2155 608967.4511 600392.4616 696655.8291 706382.257 738134.5847 777323.3661 1846454.721 2832396.323 809420.5388 953729.1835 1954182.426 1411550.425 2284926.717 731305.3241 742499.4937 2235299.532 644152.5897 947513.3717 736576.9174 789086.4126 720464.2102 669743.452 788729.8381 781484.965 806936.2472 1335467.919 1247050.362 876572.0671 3060792.413 806016.2695 897923.3297 711295.3209 772769.6134 842440.4261 788817.4178 795036.7484 760299.2828 723873.9532 687307.0887 724737.6297 246.9807_20.3 C15397 6-(2-Chloroallylthio)purine M+Na-2H Unique NA 246.9807 20.3 4 246.993_144.9 287129.1611 546190.3382 434390.9547 256410.5569 426237.7306 390184.3957 509116.921 702911.5432 205293.8951 372860.1726 365419.9037 288799.1326 383209.1758 559276.5666 384841.205 239167.0892 384077.2328 439869.7633 538791.8571 450181.8498 544286.3041 435408.4733 320985.9477 480931.4743 700454.5265 451605.7094 338738.303 503181.0108 350560.9009 386448.1102 381468.9599 400006.8222 249046.9417 477362.3398 571831.86 516806.8908 592630.3621 290634.204 303383.8232 393348.9839 526262.7131 714078.8683 317855.1999 540303.9068 516386.9624 736341.2232 593140.7878 337299.0614 457759.531 511908.8885 250829.1579 484188.0321 390614.0761 422067.2795 181769.5705 572450.8877 498262.8008 412452.5185 218556.2096 761896.985 732217.2832 442146.7186 685274.3499 491016.7577 337633.5572 561636.6816 417234.233 427244.3681 258043.0695 342778.5143 282281.5776 417238.5433 462998.881 437180.0521 409244.8552 439825.8062 335445.481 409429.4154 374578.1108 377764.6144 447811.6573 587119.6972 395244.1456 593937.451 595877.4878 239468.3246 278456.3627 540996.5088 376591.8149 496048.079 407711.1643 299483.6808 512528.7911 593084.791 364984.5096 403016.4399 494244.4052 365430.7883 349654.351 291802.205 348408.746 544394.6536 628190.6216 362387.7126 366024.0211 506305.1872 290110.7561 246122.362 342432.2935 365103.8362 496780.0628 383033.1937 379725.3694 586868.7107 216774.4992 261587.1683 249502.1954 608103.4411 409174.045 403090.0384 599199.7403 727941.0581 515602.3337 627296.789 483610.05 527776.1689 438987.0562 406215.5416 358744.3563 122239.6697 371054.5493 573178.0872 274888.3296 505323.7179 482059.8617 692892.829 535241.2189 382170.9225 464803.4067 709163.8312 621924.9068 505140.4776 614513.1742 503936.2396 509472.3638 260625.9218 386417.5771 419416.0163 391038.3465 487048.2026 528867.5782 320071.8941 505496.6541 444230.2784 484696.4451 274567.6657 363558.4028 552007.833 309357.9928 370893.2281 324347.9326 405385.9257 743027.4691 500459.3561 797343.7229 616313.6458 616148.6638 399116.3546 339204.4609 264706.6806 701456.4576 497059.4027 377825.0186 521240.9792 578802.2611 439702.948 358055.6926 467209.1156 495246.1282 598387.8919 443734.314 409922.6764 654674.0004 424329.0686 583375.038 576109.9737 734729.9941 393489.1441 393772.7706 611446.1672 452724.8152 246.993_144.9 C14404 24-DB;4-(24-Dichlorophenoxy)butyric acid M-H Unique NA 246.993 144.9 3 247.0379_21.5 53666.0945 1882235.045 990350.1413 547742.3099 711548.6723 612217.2073 0 2831113.165 395583.1551 1039467.241 204527.2302 2258928.922 1752812.244 144833.4748 92347.18285 293265.1461 813727.6078 2111713.358 603982.0144 3872791.403 214473.734 98139.55399 1126136.93 4294349.049 203436.6427 365542.1049 630396.5468 695353.2906 738161.6005 5352858.124 766416.3029 1316142.732 1502138.582 2183365.665 426275.1792 1723002.59 1581032.924 3972924.308 578892.6087 668785.5416 0 466958.1006 809281.9708 339560.9003 387384.4985 298170.0399 0 650426.8601 2599504.16 573606.7681 903785.6702 0 0 1787928.803 949433.4665 0 3289477.03 819661.4883 1177415.894 3428161.665 2107210.343 0 858527.6336 456741.3579 243114.1433 227807.9056 146960.6346 1325995.752 221222.5426 738092.9927 577674.7449 782255.5339 2046434.996 2880157.183 3286606.776 987577.8241 1549086.187 1491044.931 2422012.602 798803.1452 743518.0882 0 3335978.975 643894.1968 962901.7222 1520397.165 633148.4862 734576.4247 1988264.9 881701.4426 49739.79234 240853.3114 1961054.937 649129.7631 0 0 429914.396 1328766.016 80055.95311 0 1829479.907 1655241.645 912793.8826 1405323.139 1356475.498 0 2593888.106 1410066.043 2771399.367 1058993.092 113527.9657 3243774.403 690385.2092 400298.7088 351270.8245 1036714.598 1090928.43 1825243.197 208480.125 937147.1514 0 1678280.912 6144710.616 1543743.59 645727.2437 304378.2339 2836438.665 0 382499.6603 890011.4953 798973.0545 1196971.487 1004203.993 206413.5738 1015353.437 1522878.757 894446.8675 4477181.856 0 0 263621.1594 107260.8851 0 76834.92231 417760.6229 732792.8643 361113.1758 0 2250393.375 4097399.527 460107.5777 380292.6599 378652.9143 4359007.477 663959.2353 2097211.738 1644250.308 1322246.957 430292.8274 780094.4467 1974150.217 350012.4036 498797.4776 336258.4961 1079215.216 1160608.096 288053.5979 1239273.984 2755607.936 762893.0966 377141.7066 4443604.571 856812.0278 462945.7082 393397.4867 2359723.003 1010678.964 843051.0187 398209.6677 777877.3459 1671782.624 3368022.017 1837397.282 502384.4654 747169.932 405048.6282 361344.686 0 410009.409 841033.8263 385804.1651 247.0379_21.5 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-H;M-H;M-H Multiple NA;NA;NA 247.0379 21.5 3;3;3 247.0425_59.4 759358.1133 4529980.857 972391.7597 607406.9454 615878.5385 652262.3057 426479.4126 4378926.757 861024.2453 751426.1636 745835.3116 2270710.946 1168604.207 902378.7091 415281.2403 345887.5827 1299693.18 494644.9584 316433.0258 835056.0989 1130016.426 893666.3426 700755.1888 1088187.125 559551.6009 761830.5004 395516.9344 2190525.335 884936.2879 1102040.666 364388.5528 378144.5037 1192264.65 1455821.666 402224.5844 1882691.638 2606999.205 759282.7859 415744.1839 0 344893.6874 1485543.071 917596.3784 911615.3181 215687.2916 538048.6642 680187.8984 628862.6118 5357711.789 5438904.755 2280763.514 1206174.483 282243.8742 577295.8428 859674.51 681927.5115 289328.378 298431.8539 320132.0147 1898351.855 340685.4532 774305.1649 794334.9167 339025.5686 449504.9313 285148.567 204702.4659 596167.9272 1256241.286 925742.3813 264433.476 1063598.264 615547.2804 483709.1635 962580.6227 936902.2956 398385.2832 881038.3157 546577.663 630623.4785 524512.9422 3554712.143 1656179.189 1213165.532 428150.3869 1779323.854 396796.5425 415184.9324 750658.4389 337044.0629 916383.3766 1522732.966 558750.852 577428.4483 1317001.567 4348042.498 2711003.258 3165687.074 201752.4292 623125.6802 479183.28 197328.7168 1096124.294 693335.1025 906084.5443 381221.3642 416336.8003 281140.7884 265553.652 1311678.201 2753411.989 430754.1027 1036390.567 945959.7908 504965.7835 548857.6378 781012.3012 363486.2775 638464.7372 746507.522 306735.1244 346587.8855 699196.4031 3590266.126 4903221.717 636006.4289 442923.158 392748.1055 1136880.023 3376874.37 708080.2188 681275.8116 1076539.485 206008.0926 1682484.532 330324.411 2404145.221 340718.5967 743004.8246 477844.5094 432523.0551 287320.7312 1340723.163 1520082.926 2994764.969 3666246.481 1548112.964 683475.4567 515393.0212 395241.0603 669457.845 291336.0273 351188.9708 268753.795 650787.7167 360808.7144 424007.2128 1979779.818 4713956.969 995067.9731 253411.3085 457040.5723 591184.5044 357935.5764 262589.5442 1745813.308 563599.5699 327664.3633 525590.5536 499661.0102 783760.2656 437451.2506 442727.2171 943147.4194 617724.8531 577162.6779 806067.1262 3890545.83 555316.8189 2100260.89 1434485.274 1989248.879 558982.1773 1228840.248 483162.5949 430000.0588 339705.5511 1529804.612 1282695.077 3288500.841 398033.4132 247.0425_59.4 C16365;C18817 5-Acetylamino-6-formylamino-3-methyluracil;AFMU;Chlorotoluron M+Na-2H;M+Cl Multiple NA;NA 247.0425 59.4 4;4 247.0557_19.8 0 0 0 0 393120.8798 414694.7719 0 0 152140.3855 144439.2343 180292.6617 513693.8648 266317.1548 148187.4763 106550.3835 142613.5586 305976.8857 0 58668.76099 0 110695.4405 198106.3367 127029.0878 493547.3819 372023.4561 759698.5057 339499.3196 251620.8457 175243.1132 415530.4967 135205.9816 134545.7118 196184.4963 107946.4031 128268.7039 145613.894 172446.3565 188697.0845 0 150731.6649 0 204233.6544 214192.3148 173691.7787 477572.6281 508242.6023 0 0 0 0 0 0 0 0 0 0 0 0 0 844816.618 0 0 130461.27 0 0 0 0 0 0 0 0 76951.82197 0 0 200463.2651 77009.81104 0 0 0 0 0 0 0 86933.17839 0 271876.8678 0 0 0 0 0 0 0 99684.7281 0 0 0 0 0 0 0 0 233287.4794 0 0 0 0 0 0 461335.748 504975.248 0 82488.22759 0 0 0 0 0 0 0 0 0 0 0 83766.96836 116467.8138 0 0 193895.2483 87610.52508 77395.74612 0 199037.9546 0 199274.2506 0 0 0 0 0 614542.4446 28545.13829 0 0 0 0 0 0 0 0 0 0 0 0 89612.62808 0 0 0 0 606030.2806 218802.8085 304108.0762 188401.4816 152841.996 372497.3341 87264.07548 0 0 0 92200.11715 68166.96661 0 0 65303.19178 165493.7564 689255.3663 125815.9559 0 260163.5529 0 95546.71184 180605.1279 1378841.856 101156.5247 149483.034 111110.727 0 0 0 0 0 247.0557_19.8 C07666 Dapsone;44-Sulfonylbisbenzenamine;Diaphenylsulfone M-H Unique InChIKey=MQJKPEGWNLWLTK-UHFFFAOYSA-N 247.0557 19.8 3 247.0647_177.9 1621313.657 1918887.355 1857215.188 1983883.442 5123348.663 4936040.837 2453235.924 2551202.398 5483834.786 2790247.576 3214555.139 1903124.531 3231394.51 2750457.992 3396691.077 2926904.79 3826453.997 4564398.75 2754990.321 4183544.217 3557943.901 3589025.552 3033127.556 5703322.469 3904581.417 3923965.645 4339056.941 3662286.85 4398486.831 3853063.197 4056630.078 4644828.326 3210682.115 3662468.398 4040815.02 4117253.088 4072070.574 4249341.027 4936057.399 5363563.391 4170431.357 4615052.546 4032671.478 4091572.012 4196106.7 3900099.412 2173295.313 1954991.196 2118373.547 2794964.714 7403678.774 7273569.75 4666398.957 4971203.555 3332271.384 2965887.458 2867817.158 2818528.936 2810730.205 2697686.918 2834748.362 4904308.341 4569097.222 3020028.285 2980709.971 3054518.618 2973449.304 3295317.586 2956546.583 3336115.347 3328970.044 3083779.703 3820070.958 3616860.065 2930496.781 3462412.555 3940469.758 3110125.668 3046750.211 3077384.953 3781005.716 3415945.291 3071622.201 3017113.85 3188024.739 3118305.603 2648229.524 3236048.055 5535099.687 3908318.634 3533734.938 3511994.204 3456754.679 3406848.368 7064103.64 6846583.675 2766093.269 2062697.023 3860441.762 3961935.212 4967059.634 5044596.667 3072032.922 3698428.844 2989325.612 3058459.408 3880066.771 3783374.108 3325434.394 2866589.865 2494996.763 2498955.125 2752040.445 2827838.967 2979754.747 4110290.891 3149932.333 3097124.318 3129507.57 3266074.149 3571982.032 3636055.46 3832401.233 5704497.889 2881376.911 3001758.006 3368323.066 3468817.309 3490992.221 2487882.055 3198259.269 3531226.576 4229601.983 4363255.311 3811584.998 3808032.654 4145535.349 5231005.964 4887561.684 9972556.321 3388209.919 3376476.744 3667227.443 3599394.137 1931479.486 2870346.651 2601359.062 2644265.086 5086416.716 5676527.535 4671490.958 3940057.471 7485516.487 4516427.009 3465258.957 2807858.552 4737998.295 3979876.033 3776433.084 2040277.304 2882449.131 2585015.36 2963350.315 3770402.151 4028912.676 3449585.359 3349272.856 3382915.111 3198823.947 3683859.08 3400872.692 5017156.508 4441170.48 4084523.904 3380069.939 4323592.19 3400392.266 3788183.437 8624553.28 3097931.795 3002777.061 3409058.849 3654555.424 3699160.244 3055752.64 2499100.397 2505179.327 2616527.313 2505331.624 2968844.52 2811417.209 247.0647_177.9 C06538;C12189 Harmine;Ungeremine M+Cl;M-H2O-H Multiple InChIKey=BXNJHAXVSOCGBA-UHFFFAOYSA-N;NA 247.0647 177.9 4;4 247.0711_33.3 2299217.147 1984021.028 3497985.543 3841578.485 356625.6132 0 738494.0881 872094.0007 7754128.4 1882410.363 559250.0159 682663.3703 895719.2276 1174089.431 597120.7283 1115030.881 805922.8704 931500.3462 1020374.566 431297.2575 1222167.168 1738321.266 2304995.006 637061.5558 433105.2558 897904.5215 20478902.89 903725.4321 1332246.729 1119071.741 5812514.334 667731.8926 0 0 1313811.046 4560910.013 2215931.221 3900048.437 3136742.844 1029494.167 22659076.19 1059567.719 1277692.295 0 593239.9331 1842176.225 2797608.003 3400212.623 1772699.912 1341290.6 1414985.832 1741736.648 248287.0712 403041.6536 1516013.25 436204.7051 364021.245 1689768.444 538510.4886 441345.0174 3806018.288 6517015.946 24030047.61 7242313.697 288216.4047 14943611.36 380109.1089 10763659.28 12303855.3 198616.2389 2700775.238 119588.098 357502.6889 360241.2772 2940941.199 5630182.653 1839632.767 599912.1444 454104.691 1094748.203 508005.1208 519258.7498 540314.735 3108859.979 341195.022 1195803.901 2679029.773 2719009.583 2921926.805 2651765.605 611860.6231 601832.3781 343303.556 739206.0534 2109685.497 2318399.219 907214.3293 1917824.242 1814062.331 1843280.507 387366.0039 0 1688809.052 197355.5597 1663940.763 11960923.95 26917569.52 1816219.658 0 7322933.617 0 382705.6465 3382894.137 530962.5887 1366570.151 6697107.183 226199.1248 250634.9843 6093907.994 184678.0987 189325.2062 189935.6058 4903185.774 268026.1035 0 2026753.472 3159143.38 4359657.289 7668219.846 0 4871753.055 1534163.24 2488385.421 4561420.711 565105.5186 2669620.655 209379.86 5398276.777 0 2915186.198 0 623770.1313 1069385.941 968522.4489 1308848.692 975883.6992 0 0 0 74906.26906 712283.7191 0 2310862.916 0 0 9188030.124 0 2329079.167 105133.5129 3642658.102 0 1440087.935 0 914068.7703 5927952.261 132204.7952 342094.0151 877598.6079 0 1995721.49 241998.199 11165709.73 2349588.707 488523.4261 0 0 459834.8655 10180911.25 11265287.66 0 8424540.994 2097154.824 2743963.2 19449041.66 13478996.32 0 0 0 2624021.691 2154395.339 2545926.613 247.0711_33.3 C05832 5-Hydroxyindoleacetylglycine M-H Unique InChIKey=LFUCRBSGQMAKCO-UHFFFAOYSA-N 247.0711 33.3 3 247.0921_23.2 0 22323874.15 31684046.79 34427426.79 226440.9705 215557.3985 0 0 146439.0493 0 0 27631.39834 178772.7016 0 0 0 0 0 0 0 0 0 56901.5741 0 130976.5024 243292.8532 0 0 0 0 0 0 0 0 0 61349.96736 41487.96769 0 0 0 0 0 0 0 105964.0397 117435.1187 27144595.25 31542415.41 24239868.03 26481354.87 31184327.79 31317972.65 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 599837.3572 0 0 0 281738.276 0 0 0 0 0 0 0 237301.7186 0 222706.7987 0 0 0 0 0 0 16686303.27 23379491.31 17841437.22 19050904.21 29606031.31 29906983.82 0 0 996542.8541 0 0 0 0 0 0 272545.9266 0 0 0 0 0 0 0 0 0 0 0 476133.3115 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19842849.1 23113347.43 19981008.66 21277501.37 29545223.29 32534826.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304195.3235 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23516296.36 27527317.33 22573842.27 0 247.0921_23.2 - - - - - 247.0921 23.2 4 247.1011_193.1 2133941.451 0 0 0 340927.7879 0 0 336386.953 0 408073.1566 347184.5508 445591.164 389054.8016 324878.0961 433082.3149 421308.7182 394127.5558 391565.9654 322322.504 459686.2146 389903.9206 460217.3207 399811.5293 330160.3851 450849.663 465431.7981 0 430475.5845 320119.3899 383975.5407 419520.8103 423358.9259 466280.7138 412264.8685 384250.8537 325223.2541 457811.2801 364014.94 412756.1213 519410.8401 382599.8906 381999.3462 392707.2741 0 0 0 0 0 0 0 1209159.847 1076080.343 660668.0036 507035.09 183789.5875 227264.5748 127751.5138 415880.7553 330988.7913 269702.3053 405881.4451 0 0 0 214129.7108 341316.7036 418834.2916 263431.1977 430459.6243 456257.0776 421976.1554 424252.1014 493216.3258 469560.8537 424509.8381 381520.7161 131821.9091 275274.4659 416061.802 161268.6908 405676.1294 486269.0841 352190.6683 479882.4561 373181.405 436763.2523 359465.5414 297346.1435 166337.7552 389528.5128 388762.5834 449315.6604 379910.7112 280098.1708 1365196.362 1160083.091 0 0 958382.8853 594396.7447 754625.3769 814277.353 0 743781.0028 259784.3163 405877.3473 336837.0366 655562.5175 575413.2677 168989.1161 266068.6688 422981.8532 333613.814 427591.2479 622974.4327 0 509288.7625 164307.0592 466356.5551 522843.9973 483608.2486 304779.9451 342139.5173 448544.058 467181.9236 397380.5226 646054.9424 504720.3568 307682.7086 648717.3615 366554.0313 346011.1107 599982.4218 622158.3798 525089.0743 435216.1257 690003.4896 667820.0792 657198.3496 190738.4162 445495.9701 359505.7937 308890.9513 0 569521.1049 274905.7301 279185.8245 164131.5494 385157.4201 440842.915 863296.8906 669074.1175 0 716286.9901 686471.4119 519420.4202 868388.9945 643493.3963 734688.8756 349240.6232 596730.9579 539994.9883 544481.8818 656521.4143 755486.7222 676052.6165 589119.1367 261408.8599 276541.7046 657596.4463 582178.7662 911426.1417 816692.4596 653047.8362 663541.2731 765264.7635 550165.3017 544243.7397 1514043.139 436652.9721 383706.5954 415559.7907 471055.9352 357016.268 324047.0041 78015.57215 126716.1056 164257.8907 137796.9811 208424.0315 138151.7707 247.1011_193.1 C11801;C12188;C14443 4-Methylburimamide;Vasconine;33-Dimethylbenzidine;33-Dimethyl-44-diaminobiphenyl;o-Tolidine M+Na-2H;M-H2O-H;M+Cl Multiple NA;NA;NA 247.1011 193.1 4;4;4 247.1172_225.1 93275.68297 663671.0955 229992.3824 0 627032.6688 475086.6424 424379.088 235454.1759 190885.9412 417309.5989 206428.4654 241080.9224 210365.2281 260101.1549 228270.1115 193366.1419 225473.3215 184191.3339 306060.3724 407484.5265 217361.0977 201923.852 426894.4654 246154.1402 327614.5755 306658.8769 238856.5057 268920.4281 229737.2265 480308.8582 161298.1591 202982.1648 310174.0231 202371.0972 198642.1276 354851.3052 292608.3425 189627.8756 307442.561 221559.1723 271231.153 290426.8916 203574.1365 358723.4938 377003.2591 280283.2198 0 0 0 0 0 0 348912.9589 325514.441 470393.3781 278997.7262 607783.4798 353723.2697 277349.4379 338642.4407 597765.9235 278206.9963 406703.5173 329934.5448 280511.0118 493765.2095 432711.9372 137816.7856 255217.0744 227577.8582 126028.7209 315774.2904 400821.707 406660.9085 215109.1738 191683.2965 320350.2527 236019.337 341499.0253 248580.4153 193665.7276 449476.7114 202385.285 322573.9843 456630.2827 297362.1249 383337.2924 338751.8781 250282.0768 308003.564 357358.4743 398242.7524 340227.0401 230362.6806 0 0 0 0 0 0 414246.2865 375024.7717 516763.9722 431731.797 235915.2831 455487.6172 545129.0255 277410.1177 256340.3436 297654.8305 187849.6898 234390.7388 179707.8327 400997.5775 390437.653 261593.1168 375687.8722 313475.7435 305925.3956 380563.5192 332141.1426 197402.2492 163354.092 238323.5703 294731.3201 343477.2272 390236.18 483185.0711 197321.66 145811.0737 309851.7721 317552.149 175455.3829 428814.9372 277897.565 435227.6472 375660.0963 163544.2199 741113.3683 0 168717.5775 418693.5588 0 0 193250.5358 0 0 0 442678.8403 582622.9699 476391.6455 248449.1349 256427.6136 297539.5181 362828.1524 184246.8368 311285.0176 250420.3288 343815.7243 520851.7996 762963.3607 385764.777 260004.457 0 270743.2251 357869.1048 339758.3529 357116.049 631790.5808 313571.987 125209.5267 205022.4589 251354.6123 40599.89679 342787.0514 307079.0259 229958.0794 268917.9056 144733.0306 171325.0993 181546.785 253732.1955 253195.3772 130140.7723 325707.2034 326911.4405 0 0 0 176353.4802 27092.94503 247.1172_225.1 - - - - - 247.1172 225.1 4 247.1323_68.5 444389.9025 329572.7331 275826.8052 210984.3822 0 0 529658.1911 0 0 658685.7127 341606.8648 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260576.9945 0 0 1476390.163 0 1311361.165 0 0 0 0 0 0 0 1053938.141 0 221356.2236 0 0 0 179849.7284 280330.6236 281700.8399 346469.1262 313215.6438 0 0 644268.0682 0 0 0 0 978969.6446 0 0 0 0 238303.9148 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178344.3183 183654.574 163529.7474 297397.012 296446.727 280874.3554 0 0 0 0 0 0 0 0 0 0 0 0 0 595906.9827 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285874.8326 0 299216.6295 346166.7172 273311.1103 241221.1715 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206034.6024 291030.3677 318703.2291 0 247.1323_68.5 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 247.1323 68.5 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 247.1687_75.7 194850.0371 286517.5549 644932.9823 427531.418 250443.2503 270431.7098 195983.2048 159525.1465 154798.4102 157050.446 136876.0921 133815.9848 158319.3137 167269.9669 165076.0048 130766.3834 159859.5813 174956.4217 191188.4726 173290.3763 203369.0769 157086.049 183698.7098 177265.364 230414.5185 250161.6363 144929.3746 163404.1228 123763.6813 195641.4744 165127.0747 161469.0121 138792.234 184656.7808 129973.487 141412.2648 149217.7854 170109.1604 154977.5925 158595.091 179175.3775 173932.9813 139158.1862 180944.4382 204870.2396 191025.6326 315446.7455 0 340120.5018 285237.0864 242337.6089 232215.5344 141745.4086 143703.9272 170122.3941 198288.5596 238628.0789 160607.7826 121078.1135 230692.5098 170197.3858 189878.3441 203818.9727 292275.1643 126194.4158 179242.7721 176474.7044 125157.4821 179381.9134 116699.9828 125433.6564 130274.0856 131366.4348 134919.9578 183373.0387 151962.051 142252.5815 163179.4865 133033.1181 155125.8581 126379.0339 167775.3643 161564.6046 139805.8639 116765.337 194944.6519 187134.9725 122495.4268 121592.8157 213148.0625 111385.5096 125865.5364 134456.1537 129714.2076 523050.874 209208.4375 220556.8826 266879.6601 148059.0908 262825.1894 108166.0964 153578.5836 160569.1361 117059.5793 152621.0807 137157.1958 136616.2919 219622.6657 132079.5182 184945.3273 132585.2615 196577.78 157793.2301 232431.2203 212742.7445 149552.5254 130646.8154 159468.3274 91703.33278 195375.9292 162841.0746 169851.871 168639.0103 105545.0387 132142.3809 132327.7728 167958.8849 143402.2741 119200.1097 148803.8548 170934.034 168409.2238 183526.8308 190538.3376 171478.1343 132854.8256 157297.7863 228901.6714 105209.4155 192826.6132 161821.0641 118898.2264 246669.1037 678567.1944 113441.5964 253604.6327 148651.28 300219.1164 222048.1712 161091.6851 160478.3946 171675.9056 204954.5184 137556.4985 125327.7248 151518.005 149055.1434 127685.6525 149491.1925 159925.9482 82853.28233 82006.53587 330427.3089 201183.9505 317496.6241 251186.3019 119857.4914 169517.2643 238324.8382 247399.4207 185240.6031 165950.8326 137878.7956 109318.6835 83403.96514 156484.2909 173933.9696 170921.9684 178437.5321 187505.0602 118700.1316 216435.0865 243077.2882 172831.0609 152857.897 164755.1146 164948.6692 212365.5891 173245.5059 192027.8017 144581.3416 247.1687_75.7 - - - - - 247.1687 75.7 4 247.1689_198.8 2343704.001 2981840.565 2980735.468 4815263.787 335709.2914 243582.0292 397682.3462 0 0 0 0 519287.9469 0 0 281782.9786 0 505369.6859 293937.9432 0 198012.7837 0 0 0 548460.7455 37599.93962 52939.88121 0 31642.64859 0 1066784.454 129157.7197 257803.2532 144182.9184 16523.9473 19797.64125 3741949.377 181248.5847 0 0 0 91109.54029 73690.08705 0 49540.29011 0 0 3570436.969 4409851.413 1507568.037 2206597.878 5483352.269 4836925.162 469490.1 453199.8142 115256.0811 27335.37654 219722.6367 58655.93095 31801.09116 511795.0657 25655.0568 0 0 45712.92756 46617.64661 78907.03403 747532.7051 99625.18941 0 19106.08408 140149.2121 33952.47033 308134.8815 286185.6492 64642.57091 99701.32472 0 128051.2662 72421.73002 66474.27081 86825.10669 76070.88227 79959.57135 0 37079.36104 57369.19962 0 51230.28903 0 24641.25499 26575.35911 193465.3033 140708.4282 111573.9814 4671737.354 4477732.107 1160216.383 1305707.911 4437720.702 4787756.76 392450.6078 468063.8585 222220.0249 27285.94424 388555.9888 555290.7736 0 88755.41081 0 73324.76458 0 0 384556.0812 0 104494.4785 9744.206092 103883.4849 35142.71583 57933.46869 73418.35455 311121.9878 346128.8905 81141.65408 0 38521.52643 0 57277.27538 105814.3098 135799.2598 95279.05709 56556.20721 83228.28499 248995.2644 49115.80463 236773.2652 50120.83328 139852.3436 76821.62617 230675.0279 176108.8851 42908.55625 96663.76323 4693150.063 4278784.727 2433983.916 387796.3567 1013815.479 1053746.009 163978.4078 188818.2682 132159.1779 148320.3905 176366.8667 107035.557 111127.6927 172336.6361 247668.4191 381717.7239 182825.922 135501.3626 102287.8842 97852.67653 7768298.136 8109314.229 378608.1157 190190.21 115388.9435 199971.2185 183869.1443 136888.5213 98917.5137 98952.09757 101613.6717 212916.1317 167955.2064 128559.3435 161584.1669 120885.53 117244.8866 208953.5125 163073.0023 249181.4631 162004.188 184890.5787 162894.2037 122042.0144 119070.2229 834370.8757 941877.9295 939506.1681 1567620.9 247.1689_198.8 - - - - - 247.1689 198.8 4 247.7534_251.8 3024652.095 2079611.183 1141002.228 1834446.153 569711.1139 910196.3677 342192.1193 337876.6619 351482.4743 356350.8729 360811.0252 345779.1593 394190.157 327917.2054 357367.7813 353791.3013 345191.3925 368453.1168 358915.1628 464817.8853 371216.4744 344435.3393 429268.1056 485523.8575 1276800.171 579793.9205 467805.9245 449421.1367 337295.8602 504954.7623 479393.8724 488858.8049 476244.5119 472976.5196 582816.3359 470846.9884 493003.7291 512213.9967 433218.2309 414357.7924 446929.4189 516287.6968 462281.9053 453517.0803 289462.7434 333618.7229 1743984.666 1848392.358 406255.3284 0 2843829.045 2136894.579 0 282796.9729 732918.1543 565961.8922 639147.5449 349384.7176 549036.0247 372729.4739 343663.1977 411667.9363 607866.5909 560030.0649 481509.9609 394420.1567 823629.631 1123430.439 410247.3943 452869.4603 639842.9783 346129.4702 178778.0755 240401.3421 599134.9669 600081.3498 517667.335 991197.4616 383719.6435 566890.857 475422.6611 596724.8194 606488.6264 547269.7013 387069.7228 664986.3136 458233.5868 612819.7795 474382.7366 428039.6506 512393.5245 705403.3783 2114866.179 1763229.781 0 0 1992737.629 3188304.921 1989441.97 1090933.362 1041259.585 618769.067 446553.1615 516756.6981 473445.0438 474385.5435 475926.2696 482918.887 453745.5906 478095.71 366948.5843 278939.6509 302164.89 290061.0502 398673.9309 519320.2226 449730.365 338368.3922 416808.918 453399.7779 822909.7351 1464731.555 472214.5204 535118.4022 507331.5218 417696.794 454895.7936 540712.7335 609974.5834 423166.886 466863.1284 488917.5897 517640.2218 432317.0739 507527.7725 427946.9353 556012.3731 447029.1485 530252.4932 570454.603 432814.0313 468579.7283 0 0 3116526.631 3164311.839 0 2605769.564 456854.4052 317654.1147 377923.577 354064.6677 511013.7544 370062.9715 367490.5803 286144.8622 483345.1109 665814.4918 495236.265 469656.9566 342418.9498 350706.3331 501582.0439 667579.4446 442562.04 688208.5999 410767.4872 966340.6861 826912.1555 364419.5 347815.031 358062.778 366594.4251 398185.3596 469149.6695 409329.6526 297619.7907 585264.4876 642200.2371 342679.6282 408777.4209 490696.4751 400767.1305 606949.6443 560268.2858 1123702.09 500625.7022 0 0 241914.3492 1627647.295 247.7534_251.8 - - - - - 247.7534 251.8 4 247.8999_132 0 0 0 0 258321.2153 209340.0912 234921.5172 205790.5833 128870.1913 271758.5968 184725.5542 306730.8379 196790.2315 269906.2137 304229.6137 139596.3444 130565.5782 182721.3886 191357.6363 172998.6219 245016.2089 298013.485 225720.8647 298011.1677 106540.212 152454.1139 211517.1846 283998.8088 182233.0199 311050.8445 247409.0998 193653.2011 184602.4482 125205.3983 132008.6701 158900.2335 210890.3578 215267.7174 198062.4233 288248.7174 116184.1909 187849.5499 177114.7071 224909.379 216134.3836 151168.0183 0 0 0 0 0 0 174018.6403 299821.6503 180329.2397 264862.5283 154228.5954 201799.5144 46570.65713 154900.1501 217695.8852 183450.9616 286364.0303 37954.77846 276911.5624 172865.9167 223463.5326 180901.74 292346.911 251077.5253 286988.2404 146818.9969 275356.5775 160123.8382 220539.5835 261185.4306 187533.3425 286629.966 232616.8229 268728.6686 226278.6899 213232.0613 174010.2459 209349.4679 255341.5618 284690.516 214059.0809 180383.2998 51674.13693 194828.1052 287045.3225 244349.5548 149589.8315 251335.0666 0 0 0 0 0 0 230427.993 249443.2783 282648.7884 162441.6062 87000.32418 179364.1684 271278.1208 299004.4199 269333.9327 135611.9223 216119.9837 179661.984 202170.7323 162767.377 263217.1577 258032.9667 299740.5724 111104.3802 167096.3265 258443.7211 158615.8496 230594.4194 234162.2431 261303.3475 321983.9331 283499.7435 212394.1201 206986.1015 182029.5995 169005.8502 159270.7458 148769.2973 242109.7083 222960.0519 185273.1434 226830.9095 260855.5059 305503.4352 192122.9028 250224.9045 130540.6701 154860.54 0 0 0 0 0 0 116253.5417 209758.1066 219070.5582 188569.7415 199206.4882 158624.2169 205687.6268 262007.9234 312473.6105 157242.2199 193934.2408 298381.8713 162423.2839 199873.2661 242229.5158 131574.1185 151945.3957 300429.9339 261232.5091 178609.3898 262648.3437 104264.7176 0 182965.8861 205099.2095 123319.892 284123.7938 241035.4062 122284.2846 138902.6207 378156.2246 260406.8727 282769.5792 164713.9084 185037.813 108507.5909 237262.3407 288186.4376 234403.2453 0 0 0 0 247.8999_132 - - - - - 247.8999 132 4 247.9073_43.3 638992.6828 1191495.924 966667.0209 900691.9299 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 855032.073 831026.3463 1346600.828 634963.617 895484.51 870773.2875 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 902366.9382 981418.9104 715814.9453 800717.6205 857452.8451 921380.0293 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 865335.4726 861567.074 790646.4551 941979.3246 767233.6384 953881.4643 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 1052188.598 1071312.823 1174484.574 1030662.507 247.9073_43.3 - - - - - 247.9073 43.3 4 247.9362_163 0 0 0 0 241120.6312 357999.9322 154792.4079 229182.3241 314009.5305 301388.1066 274627.191 165424.0238 184218.6703 389443.0675 472010.3587 380580.6811 488489.6069 495941.1025 255629.2874 446296.0409 300832.1945 101131.4633 308126.7139 377918.8527 235009.6578 121306.4174 275788.5438 428094.1147 441296.0798 358278.7002 513869.6737 282641.3649 214368.1057 322338.198 216022.3095 118192.8766 338878.3422 286041.7931 272643.8785 194239.1618 213358.316 262399.5606 188950.4187 185820.9097 237333.1755 232095.8556 0 0 0 0 0 0 197490.4791 289827.7915 311719.4115 272187.1298 350108.5258 282328.4887 351305.8322 188868.1376 395995.5547 268516.0842 399530.2115 312661.466 225326.8123 277736.0377 439051.0406 297069.5866 194323.3433 266638.5689 248288.5466 226687.4035 423540.5433 204988.7407 289692.4438 279504.5808 281839.8489 242470.3315 351033.7487 117523.5979 307489.6229 127071.5093 221936.0058 338616.8135 333538.8461 272312.7602 324964.7439 203608.1943 471144.0584 260334.1433 254765.1067 304639.6865 326996.3473 397067.2307 0 0 0 0 0 0 375316.4045 248147.858 284827.3481 234000.942 238380.5172 353653.056 467201.4779 185706.5587 255990.0013 220933.6895 357779.3891 386205.0185 159105.7855 425191.5601 223967.6174 213321.8929 272278.7243 254740.9125 347209.7169 348669.8408 412318.42 286339.6335 339277.585 362059.0213 187728.9118 252753.9973 281223.0282 253113.9515 293760.503 480113.2414 307606.7935 181624.8216 290637.9801 359046.7942 299275.6859 161247.5925 235374.2627 250626.5247 232681.3755 260508.5411 318617.6486 324967.0173 0 0 0 0 0 0 356954.762 246244.5929 256884.2207 374716.5198 249236.6998 321860.2727 358416.1094 370305.1559 420518.2029 335287.463 115245.0299 297144.3772 200600.9332 240669.0986 403036.309 298460.2544 222809.4993 187471.329 268312.4887 342048.1329 518849.7483 222952.2004 0 344645.3658 260025.859 340112.3461 252845.7625 0 224337.3051 0 0 200014.0682 413708.7968 192597.4904 275668.1462 336461.5622 292296.6029 305457.5902 352492.0775 0 0 0 0 247.9362_163 - - - - - 247.9362 163 4 248.0221_56.2 0 0 0 0 1790055.28 1431376.268 450427.244 865863.941 5844048.034 2131434.754 6168712.844 6294318.756 5956933.63 3927168.007 1072431.663 2903132.687 3561735.971 831629.9953 2879029.287 921790.5193 1793928.235 0 516458.4736 2576628.087 2056356.732 621804.8383 863463.3885 1161399.632 1489700.073 2635601.621 1995546.615 3361408.735 6046100.437 1378476.334 2372004.8 3993641.812 6475242.733 885134.2843 391528.0666 915650.2837 108608.164 2931313.82 1570297.704 2949820.761 1206168.214 777128.307 0 0 0 0 0 0 1076244.398 856343.7041 1520190.548 1043677.425 1063878.97 1726286.137 2029907.851 3182348.806 822248.0686 885432.2549 1416635.582 861280.3411 894818.2213 873670.6643 1025619.503 1750733.084 835360.3485 1623533.64 1017633.487 1745704.282 448396.8672 628680.5194 9560296.289 2755158.09 2112999.609 868210.7014 1465615.814 3511165.378 1922505.275 577578.3813 3669850.184 8211118.167 1132496.635 3155972.228 3814229.337 2089108.828 631578.9397 2881705.495 992540.8574 4793910.244 1328138.419 1528369.369 1168136.558 0 0 0 0 0 752674.7346 477385.1095 4197782.68 1211918.887 1862509.91 606611.1411 652570.8838 765305.6574 633626.1504 7941895.101 2235151.297 733014.6488 6766537.679 1796671.44 1043724.858 837493.1549 1258076.728 1985981.94 2228853.994 2022965.661 496792.8043 455854.1019 1010396.772 1050672.947 3852111.547 2561938.226 1240174.942 1489937.857 6796812.127 4842569.076 4587450.555 1360148.348 5962590.503 1073451.97 3155572.888 836147.9255 1455335.71 1193638.148 377811.72 810693.1182 754293.2653 1327515.805 0 0 596791.9202 0 0 0 678344.0218 0 3336599.519 659329.8459 491520.9828 1319179.124 2901099.939 1968035.66 917032.7171 1101131.147 1204860.196 4197464.475 2136136.863 4215892.085 5663125.602 2845419.528 1229483.152 7050521.067 1159306.068 491596.0482 653762.5592 4141360.453 1608142.391 793266.8672 429627.1187 4650170.627 3803280.281 5788431.99 2811457.155 1261205.634 762914.4229 2130302.887 369695.8938 2320050.835 1171503.627 660278.9138 500856.2503 637121.4303 1314700.851 0 0 0 1319990.886 248.0221_56.2 C01800 Deazaflavin;5-Deazaflavin M+Cl Unique NA 248.0221 56.2 4 248.0551_31.5 0 0 0 0 2937713.485 1686776.589 15728796.49 9432453.896 3440456.787 24649415.22 6299231.296 2384708.133 16365016.06 56885038.53 8155731.579 6491553.158 6466084.535 650925.7959 11980378.97 0 13092074.03 7869705.969 1778703.149 41573425.87 1126133.69 3383896.38 2344251.614 33406751.49 10584243.88 8598521.698 502337.6298 37640053.23 8123217.405 40160901.29 1889080.781 13656732.1 0 0 1687218.986 19431790.32 949433.319 7979980.402 39773273.99 14930170.44 3454529.089 401365.5323 0 0 0 0 0 0 0 111156.8405 53399714.71 49821959.95 4960880.74 3283341.033 6745072.546 26456576.21 0 6999977.216 412772.5956 7810269.074 12030151.17 0 0 4749984.299 0 3019824.154 8296748.242 48526529.31 0 2161396.257 5431265.744 19847238.73 22093268.6 34851448.27 6341213.275 16682329.14 5679995.014 21890736.42 16578257.52 12934756.27 15535905.64 20547571.3 0 36664102.55 7889683.669 4152587.122 9497540.895 14731477.17 0 0 0 0 0 0 0 0 2401542.948 2908626.801 5072789.288 23133303.55 3973479.431 3017367.132 1673180.085 25197309.64 4321048.697 7095146.329 11292617.12 3101377.006 6101064.224 21109480.91 25281751.77 0 3595473.66 18637189.85 16849850.66 11124549.82 2192898.607 2749262.064 42665194.21 11346221.95 3779205.996 12856257.13 17917574.93 10844473.84 26166365.19 3022040.084 27752887.99 1967398.835 7185731.572 12096999.8 81653854.34 25039638.63 21834067.04 10697794.2 29085801.5 8359710.203 2013459.315 1892387.857 0 0 0 0 0 0 2986015.339 2396869.625 67164508.26 10844452.56 18222988.6 41484318.1 11926175.99 29318233.24 14253836.67 5790981.989 2229479.501 9703391.841 41821808.66 25154160.96 5808916.553 16310726.63 0 17126652.4 7357444.435 2126705.242 1874679.105 29611397.66 0 2717227.938 4266873.921 14186034.66 11736357.5 15767403.43 3238720.981 5682502.114 3060451.291 1874658.566 2571220.823 0 1816057.688 0 6367647.577 2637848.673 1604238.727 0 0 0 0 248.0551_31.5 C00826;C03169 L-Arogenate;L-Arogenic acid;Pretyrosine;Pyrimidine nucleoside;N-D-Ribosylpyrimidine M+Na-2H;M+Cl Multiple NA;NA 248.0551 31.5 4;4 248.0681_177.2 0 0 0 0 735837.7381 0 0 0 715981.071 0 0 0 0 0 0 211799.5326 253659.2589 404619.4108 0 0 296369.2335 0 0 770992.412 309190.3499 0 343858.2005 296235.3725 420106.6695 0 358724.4671 366430.5538 355746.2902 244069.8861 388828.1184 762107.7328 374884.4158 452956.1643 522042.2993 430101.6258 470390.4084 380155.1551 460180.0436 486360.7976 0 0 157356.8702 243494.1299 0 0 874398.8924 873614.706 481744.0528 484051.2032 0 268404.1718 0 0 0 295953.439 0 514628.5666 432810.4639 0 0 0 0 348793.0313 0 318319.4451 0 319802.8058 0 0 271034.4725 294410.4661 0 0 0 0 0 0 0 0 293967.7802 0 0 318318.6158 628255.7776 379835.5777 0 362746.0352 246014.1134 260485.8996 895246.5999 857073.8037 247228.3376 0 405674.1842 424089.5415 0 611204.4206 0 0 0 309946.6766 431813.1477 0 0 0 225590.2473 237876.6134 240553.2274 238714.6155 0 674019.5274 0 0 0 0 354564.7752 356834.6136 395264.3888 595511.6724 0 260139.8385 0 338131.6579 305630.1364 192757.8679 0 433309.6167 425432.6361 581034.6344 351794.2899 351829.171 409597.9697 540811.5585 569047.1517 1230219.026 195764.6558 273309.689 358780.7756 340224.5259 0 362109.1951 310870.0185 256752.0889 630874.0499 759075.5437 681159.5354 521841.8486 0 798895.431 347788.1692 195634.5313 0 0 530125.7773 0 313287.3325 255394.7965 295908.7366 389055.0101 465538.7137 326246.2671 0 319822.4907 343748.1155 307250.7405 309457.1615 767167.2693 622831.0697 499820.8279 340040.9444 516425.8125 320826.4426 0 1133831.952 358609.6336 239268.9305 415675.2668 392500.5223 0 347885.4073 226584.5356 209306.4612 322168.3284 259710.6529 0 303678.1873 248.0681_177.2 C03621;C04081;C10679;C11839;C12819;C17904 N-Acetoxy-4-aminobiphenyl;N-Hydroxy-4-acetylaminobiphenyl;Flindersine;N-(3-Oxohexanoyl)homoserine lactone;Kainic acid;alpha- Kainic acid;Kainate;alpha-Allokainic acid M+Na-2H;M+Na-2H;M+Na-2H;M+Cl;M+Cl;M+Cl Multiple NA;NA;NA;NA;NA;NA 248.0681 177.2 4;4;4;4;4;4 248.0705_61.9 2780006.831 999207.0427 1091286.274 996859.5004 4477625.439 4349696.094 4950461.921 4620410.89 2249145.083 2028882.351 1956052.446 2106886.448 1823072.95 2673319.867 2132696.692 2472102.906 2890748.142 3263634.086 2285189.211 2440510.405 1719962.67 3339268.377 9082203.45 4116905.715 4325534.826 4564681.988 2319113.93 2247480.494 2587607.828 2242615.972 2930239.708 2850815.635 2703790.498 2533408.486 1536023.088 2483734.213 2403736.772 3079624.82 2256889.457 3034598.502 2518266.708 3131011.391 2414192.718 1803798.758 4272817.336 3489498.073 917023.9788 927125.1477 784324.0831 574665.6808 2154976.813 3018678.685 6800623.961 6911894.728 1553819.649 4072024.008 4435082.643 1564329.895 1023275.071 1982930.4 4262103.725 2139426.936 1682049.928 3245158.411 3601843.203 2450306.168 4297758.055 2359570.834 1404931.962 2390732.39 2623959.409 3237696.544 4843208.073 3467256.768 2385115.406 2193665.494 2944122.623 3626770.578 4591817.236 2089796.622 2506779.322 2771073.569 2177844.424 1689620.964 2848814.011 1450328.496 2268990.613 2044442.373 1963178.457 2677961.334 3437354.002 2445651.573 3092650.076 4172996.768 2887258.334 2899111.126 704232.407 4210425.373 1310808.674 1341073.537 7168886.236 5463609.57 4402779.06 2321040.064 1685132.032 2532261.671 1511591.575 1961717.555 3953626.275 180430.0253 2720005.07 1218166.79 2542029.144 1699167.633 2882182.94 2793329.832 2109332.326 4352665.136 3176750.365 2725295.006 5372282.106 3250677.179 2007155.751 2760968.065 1701339.793 2129833.456 1755871.891 2032404.127 2291721.518 1330166.463 2812769.422 2557100.109 2195423.609 3181067.573 2478320.875 3523549.885 3256780.448 3304549.73 2855808.753 4123883.018 4731014.959 5138859.317 1355973.421 1660080.445 5549841.082 557990.4199 549540.9288 557339.4781 2826376.229 4249662.61 6299138.766 7102578.73 3787637.166 2710407.643 2691781.589 2418452.492 1854494.005 2162788.909 7150552.792 3484545.456 2854909.949 2294300.597 2059874.705 2414849.112 1353982.676 4507907.168 3325169.983 5451952.742 5591199.758 2779607.726 1817539.285 2475010.085 2962533.239 1278155.956 4290473.055 2090851.83 3423454.876 2577885.217 2047573.016 2398034.516 2672912.687 2565810.639 2862066.239 2566957.046 2977945.013 3019284.297 3096981.627 564145.7412 535136.3645 585525.6127 2261901.656 248.0705_61.9 C10661;C19290 Dubamine;Phenazopyridine hydrochloride M-H;M-H Multiple NA;NA 248.0705 61.9 3;3 248.0706_213 337301.4386 199072.7131 227393.6732 161359.3433 591298.6219 943967.4815 354475.94 303452.6698 545665.283 839621.237 703679.4977 400486.5741 432729.4663 913094.8834 207639.8777 772534.3565 387176.8755 445317.0756 422881.2341 627565.5924 1068443.404 1509556.797 1718381.915 734634.2569 3475272.83 3699001.612 256754.4662 575585.0543 953316.0852 337014.7831 671417.6297 882273.3584 1114709.807 906214.7471 658772.2855 322404.6374 958064.6753 974125.0557 528433.2486 493743.8928 709417.6549 964072.5309 935689.5967 751523.9196 2471061.399 2362043.477 132917.2611 160254.3065 343446.5659 446632.621 1904809.115 1953833.612 1033151.437 680272.7279 940258.8123 597108.4652 541649.623 573282.7635 560715.2927 197061.4459 700886.3217 784492.7226 674211.3827 463624.1163 659597.9216 543032.8463 462635.0302 626164.0807 421179.7274 526347.4128 559896.6324 435695.8652 1352410.026 1564924.381 609290.6064 707847.3565 361328.5678 450516.7436 586695.7577 494498.9281 495302.1752 605044.494 488612.8529 324850.4027 220979.6267 621328.304 635927.673 609926.9507 904420.9549 1409414.15 711842.8945 758152.9103 4015347.79 2670035.666 1877178.778 1773607.679 353827.1908 439539.3129 975107.0163 936311.4594 1140783.862 0 0 1192812.207 552428.2997 451164.3296 208668.6737 1035107.136 773918.537 636040.2013 489863.0549 396126.3744 783742.6418 512223.5944 577267.3115 609816.3143 631969.0964 770627.3053 607678.1882 514907.2141 1486558.161 1438579.258 863351.821 1316795.855 636084.0496 623016.7374 748698.4626 1146326.234 710866.263 632300.0466 1002534.643 738361.4894 1116833.561 806897.6706 1378357.287 736966.4352 509135.944 1055234.545 1016218.442 1307804.867 2824231.136 3664047.503 0 1522886.468 0 772050.2158 530611.6534 0 1117147.938 1272780.385 1606356.17 1441745.566 2355335.879 1101784.873 768077.657 1051556.305 115275.25 148221.274 331174.5416 633414.3405 1321049.033 2129040.847 1820252.573 1053238.197 832190.3221 1291314.419 1014642.055 1212279.925 1733950.7 1033664.264 686842.7651 1451861.834 1430485.409 1310086.042 355175.6283 424085.55 451323.6837 1083359.523 0 999391.6466 770774.8952 0 131847.919 1482885.489 666697.6096 1633122.738 1403767.947 576552.8048 460562.8979 766748.1749 673537.1123 248.0706_213 C10661;C19290 Dubamine;Phenazopyridine hydrochloride M-H;M-H Multiple NA;NA 248.0706 213 3;3 248.0786_193.1 802719.5241 1608267.515 1399981.609 1639025.385 3142346.241 1774499.46 1519236.557 1136714.411 709123.4986 1338279.624 1149043.638 1191367.053 1554618.132 964906.5999 549358.9883 812806.8457 1018382.863 815661.6532 851960.4859 920337.9282 863118.9187 995216.0331 1079490.654 1180616.849 1548112.723 1822418.286 1550309.673 1401637.699 720632.0809 1037744.4 1123178.088 920101.9822 583528.1636 1521722.786 1580320.055 999760.1584 1125504.879 916253.9675 560251.5979 1603801.015 1428999.621 989180.5612 1378852.292 840116.8322 1186115.09 1791728.826 2138397.506 685355.4949 1155275.127 2587100.704 2231552.972 2606915.872 2080221.942 2488343.032 1722240.078 1389438.759 943097.8009 587707.3788 857942.7165 733896.8473 744817.3672 1148375.412 1590662.853 1545028.856 1233325.834 933502.0875 901585.0697 930605.9576 1412676.61 1600808.707 591609.794 1147169.785 1007123.02 893804.0042 1014923.949 1081084.11 930109.0222 754194.2304 747271.5402 803299.6812 769036.6741 716040.1586 1333908.618 1029458.512 872884.8311 1178922.931 1123790.054 882162.7328 1684476.177 1931016.455 890855.7334 874348.3254 1341309.622 1322370.919 1774492.077 1483759.66 1541546.406 1884009.056 2171558.249 1524311.818 1766265.912 1769849.344 1986225.559 1695500.446 870019.911 1395222.646 1745050.001 967267.1527 418444.9803 645161.0889 1301927.331 521597.8943 862969.3758 1528955.215 1291876.453 775400.1822 567610.9819 1486485.459 1353001.082 1025248.737 926617.8331 1021074.629 1490615.13 1395847.281 1239916.508 717092.0104 949941.3909 610680.4457 1971186.633 764083.4157 776405.2339 1464177.429 1045276.072 970487.8701 1075526.249 819798.0339 1256007.451 793382.732 1098133.771 1188388.281 1198394.723 1404028.228 1179253.221 1595130.753 1806210.395 1951301.812 1430538.097 1094277.628 1315556.072 1669711.013 1711602.329 1744458.956 1464218.932 1269316.257 1063665.803 1323023.554 829974.2587 1751903.656 946179.5513 702336.2447 859652.3734 1388637.226 1028144.37 1209289.05 890661.421 973870.8205 1166152.05 1305809.616 1298125.701 1112492.89 1258668.426 734571.1323 1378766.202 1593972.77 1601612.957 1034463.914 1061122.993 859673.686 1208835.606 1382942.546 840089.6432 815096.9858 688819.6687 1535783.954 703029.2705 1634447.903 834411.3143 812242.2044 1535253.345 1370566.743 1664585.708 248.0786_193.1 C00212;C00330;C07210 Adenosine;Deoxyguanosine;2-Deoxyguanosine;Zidovudine;Azidothymidine;3-Azido-3-deoxythymidine;AZT M-H2O-H;M-H2O-H;M-H2O-H Multiple InChIKey=OIRDTQYFTABQOQ-KQYNXXCUSA-N;InChIKey=YKBGVTZYEHREMT-KVQBGUIXSA-N;InChIKey=HBOMLICNUCNMMY-XLPZGREQSA-N 248.0786 193.1 4;4;4 248.0787_40.5 5364014.082 6111342.614 7161104.48 5815844.014 8078834.29 8106908.858 19436517.65 26334854.82 8345942.964 3809029.833 20581784.05 19124915.04 20219078.94 4198669.261 12646600.75 7468607.879 7373740.375 5900677.711 4985763.602 9119074.581 3752585.161 7948883.6 30913167.77 27759816.75 7841281.468 8660864.946 20409179.31 4966524.479 6414532.809 4911969.706 5844910.159 4068503.226 5116424.299 3943925.795 6923275.494 5083982.016 6590043.345 5354047.852 3985362.103 4981877.484 4441393.963 10281547.84 3848243.314 3187232.466 13801100.84 14811197.36 3435385.84 3857026.5 5199289.258 5611622.578 4913528.622 4864749.264 9271541.153 9352847.093 10989844.14 15862477.51 10841787.32 4943057.67 4683398.124 17490030.98 14745414.09 4952657.79 12980452.39 32813377.36 3555125.661 3984089.132 11433058.24 24822881.37 3799437.366 3926696.37 9312701.501 4742664.178 9023872.077 7831936.398 4043880.922 4496876.404 9347931.204 28547501.28 9192379.886 17400629.7 12430045.06 10106602.72 5614719.585 8596258.498 4169112.084 9582767.631 14592773.18 3967257.211 5031080.022 4051128.412 4104620.374 13180120.86 9664140.999 8531423.306 4001954.501 4792986.364 4925610.887 37346398.96 8935177.827 8856748.825 6169975.801 6196214.171 24550025.15 5349927.944 4835129.28 6083450.063 4757126.738 5342541.974 8175362.158 6148303.13 6150885.281 6129024.871 4862942.131 4492647.335 6311727.774 5067895.315 8727215.434 21512096.43 8671055.907 7739324.186 5941271.63 5904223.017 5993614.613 4619662.155 5053159.962 5527390.97 19412929.72 11925903.27 22868871.74 4900135.897 6088388.238 8067646.589 8363760.787 10229896.95 6104047.887 6219516.506 8808169.605 5106989.256 7656867.509 5324726.634 7513884.142 5495990.699 8590156.917 8037403.937 29220011.02 7860568.995 5688471.271 6265137.514 6012012.14 5672968.122 36620141.14 13072334.76 9003244.62 5967001.158 5120294.756 5327210.556 5263155.7 18905661.61 14259977.73 22449187.47 5736373.554 4962922.478 8423685.061 36592437.23 4454232.698 17637051.69 14008937.36 5562223.001 5915045.01 5191017.732 19446841.61 5499001.296 5357434.725 5159481.288 14922992.29 5336751.85 7782246.507 6760992.11 5583946.7 4790873.266 5336833.532 6923043.954 5026305.308 9281444.201 8106526.985 6014032.694 6003857.417 5763380.815 6107432.469 8304653.632 6205891.125 248.0787_40.5 C01136 S-Acetyldihydrolipoamide;6-S-Acetyldihydrolipoamide M-H Unique InChIKey=ARGXEXVCHMNAQU-UHFFFAOYSA-N 248.0787 40.5 2 248.1045_193.6 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 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47521.79059 115660.5684 252998.4783 53237.08762 70201.49741 429966.343 193841.0314 58214.50059 119409.7831 78986.87048 91896.37972 75794.89775 90525.51409 74922.31891 94595.52059 279378.7251 306531.159 34633.99615 279243.1911 0 0 68991.97179 61653.41375 80391.51471 308478.6736 46067.00297 262463.4097 56659.11148 60539.97881 0 53091.90258 37870.13282 36196.72843 38384.6795 0 44631.3076 125639.7317 64060.50611 0 329275.6956 0 0 2381427.564 320155.9899 150106.9622 0 683001.6034 23146.14216 93399.93196 231056.3986 189957.5028 84910.89541 58858.04185 68620.93278 120341.5641 63094.6147 73060.76062 139950.1262 62971.1835 74663.51851 64146.36683 82391.27278 12675.9239 0 0 0 35817.05751 41267.98647 0 82088.9772 38522.19649 34580.52813 18805.72449 0 0 499505.2263 484938.8659 0 91123.10665 0 37072.06461 0 20871.16462 353304.29 50329.46296 121578.8326 655047.7615 0 73654.63471 68528.1746 187567.2243 125337.6616 546542.5897 1764150.249 5253.151182 477046.7742 209047.4053 22299.56144 25290.63823 35938.9625 0 0 0 0 81203.36896 94409.15985 7148.712003 35244.9842 0 62501.8154 52420.4421 346961.1981 13709.68591 35239.68087 17257.6121 3181.822931 56832.55816 38077.2137 92733.30832 83335.30667 0 35086.64199 917804.8188 681025.8872 10830.73662 0 326920.428 397195.5802 0 15805.76302 53000.52513 771593.8437 14003.1367 0 657673.0627 11788.36607 0 0 213512.5546 108353.0398 0 0 134068.1386 50119.94046 75482.61229 1509412.085 0 35605.9666 46330.58581 0 48196.08932 96082.20831 89551.95557 516533.095 63892.68327 532892.763 0 68051.57293 74872.12316 45334.35399 87376.16511 43078.24549 0 399740.0415 82020.78879 62331.88407 49891.41223 66571.63203 0 0 65679.84968 71084.92954 0 96917.80406 0 51962.21297 51184.4246 0 0 610421.2807 0 0 0 66625.29744 56901.77235 248.8786_19.6 - - - - - 248.8786 19.6 4 248.8873_27.1 583301.5395 441764.825 551170.8383 551994.7592 540116.4047 1525571.751 1485180.253 3771443.42 882199.121 2151808.652 1202661.179 933839.6161 3719093.583 2416436.991 1388109.805 1914870.227 2014520.237 501580.3204 3203926.312 1344114.311 3257585.234 1606061.655 2250611.354 637750.8937 476821.1789 734781.4876 1558193.705 3580393.958 1790587.557 1513966.837 1321604.969 1920783.942 3278397.47 2750974.895 1574939.752 2267492.461 2083199.316 1159075.846 461998.6287 995712.0077 1401662.017 2495111.059 668848.165 1693152.06 696634.2541 740400.8662 566306.96 521180.6155 376377.5541 712326.0979 721333.9595 800311.667 1010797.153 1039438.405 974222.3651 1974780.451 4000863.888 1598276.272 596725.2064 2025601.212 805951.0195 921933.5884 846071.0826 2093552.835 642245.7303 750427.5954 4024881.42 2210635.816 682717.2661 1001366.769 1056107.274 507957.7477 2813491.18 973794.6942 590240.8091 622012.7083 1609254.303 929159.7168 2645177.96 584846.8697 2691692.149 2196912.247 2771888.341 487459.7482 2114581.476 2939364.068 3200897.193 835890.7299 2433939.073 1109076.342 2512845.731 2016689.456 1482490.72 675614.016 1398939.748 696027.5797 1258998.34 953682.9432 794043.6547 818798.4218 1457787.388 1054096.19 1152675.709 701153.2222 424200.6988 1280447.122 1701322.744 1104395.292 2472382.821 1310820.972 1195877.545 2771718.093 1596556.007 4799827.772 641235.9863 452612.9729 1456595.484 1928996.745 2399673.707 3094551.751 1059343.885 1943990.055 1626575.049 568984.1059 1892344.672 282694.9368 1162617.702 3547793.748 308297.6692 0 1960718.719 1121814.044 2962476.955 2159066.714 1004214.899 821399.9788 1173431.793 2577855.859 971165.0672 2449498.257 790870.6468 808496.094 929380.6208 825029.4842 2253202.843 2605862.354 868031.3381 922538.1795 1124236.665 1120580.997 944352.2907 1055598.648 875124.402 903716.0823 1839303.432 519083.951 1204416.186 4273130.489 1599655.633 1749790.487 1786886.697 3220473.768 2682592.951 1440871.376 736944.9228 1109567.111 1318829.789 1130998.478 1031594.517 2666167.616 2239346.78 626451.3728 928046.8517 3327767.023 3284284.827 323619.661 2894570.576 794741.9805 272150.5632 1194377.222 911541.5863 1135562.587 1614709.084 842716.4243 2958621.043 1593800.724 849130.4632 927215.6512 922211.1561 815789.8349 1950021.018 248.8873_27.1 - - - - - 248.8873 27.1 4 248.8937_120.2 2588518.745 797537.8903 1324475.242 869432.8578 3664758.101 1519663.239 4916467.02 4463698.255 3020652.233 3758666.776 2505166.689 2487609.117 3851798.565 3906795.073 2952292.863 1332699.09 2697423.803 4376757.524 4026302.434 4180527.253 2541118.926 3194539.24 3712462.918 4178529.848 2215237.148 2993631.545 4115824.951 2296218.671 3523421.615 2682586.917 1589518.023 4149741.757 2764248.414 4047890.201 1822212.557 638815.7407 2660835.428 2282048.819 2322606.654 6504627.539 1973259.326 6069204.037 5867113.319 6135176.766 5780464.383 4118943.058 1933108.419 752550.0619 2011577.078 1484857.434 1268295.883 1611252.835 5059098.794 2338569.685 2239205.29 2500814.662 4984125.042 5335786.661 5416417.2 5104126.365 4188373.516 2504665.283 2272346.522 3408339.786 3593349.675 4021704.068 3067282.29 3896026.071 4002897.17 1788305.111 4319812.8 2654425.12 4161004.781 4322912.028 3123379.719 3455957.459 1538903.536 2654849.632 1597723.772 3742741.048 2506417.209 2733955.688 1512551.605 2843029.621 4242975.389 4065686.63 4320793.807 3194005.657 4121389.197 1742994.774 1954600.309 2940131.88 3690229.553 3509253.975 542975.7581 1333436.069 2607866.558 1757852.254 967909.3128 1467807.822 4318057.611 3360142.303 3412889.895 3253420.921 4455162.728 3360330.137 4636238.946 4572676.757 3057346.685 1445136.678 2423242.666 2841435.487 2154077.358 3644413.687 4061011.818 2759374.813 4398128.722 3033318.703 2990262.925 2434807.755 4434179.347 4659999.316 3137363.133 4231089.615 3667499.966 3400688.914 3213563.808 4092219.702 6500319.39 3419908.133 1499715.546 2522693.816 4105988.147 4619475.709 2621868.491 4320451.123 3204357.408 2979665.287 2803365.963 4200980.243 2436807.237 1171935.893 1997832.798 1610042.497 2472750.649 1695573.319 1740105.071 1430452.563 3762292.323 4032712.205 3721370.444 2989828.005 4071904.411 2993623.598 1839454.969 2798928.809 1297516.563 1570855.006 3722002.171 2735141.384 4020592.998 3872100.747 2404431.053 2059135.234 2826173.592 2794170.816 3897706.8 4002107.384 4133331.133 5101004.89 3442481.995 4440189.823 2243781.614 5263005.592 5416678.15 5875575.896 3938174.657 3025599.892 5263382.608 1551526.159 3789045.451 2822112.833 3001569.499 4468096.648 2253768.348 4417273.055 922077.9582 1210176.112 1201712.075 1582313.564 1377389.874 248.8937_120.2 C19118 Dimexano M+Cl Unique NA 248.8937 120.2 4 248.9008_42.4 4355859.643 6189700.664 4884804.569 4799396.861 0 0 816298.3651 0 0 0 808837.1389 0 0 0 804833.8854 846007.6807 0 0 0 802016.7487 0 0 0 800452.3546 0 0 0 0 800938.0225 801699.8373 801050.6729 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4767120.987 4754181.532 6376854.04 4211730.39 5164662.892 5002079.103 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 418767.4799 0 0 418373.3006 0 0 417645.3564 447065.1984 0 0 0 0 4957293.2 5369207.632 4347173.249 3676233.892 4318056.396 4407309.617 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 4434059.904 4323921.372 3817696.322 3773093.741 3691385.272 3640437.267 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 0 0 0 0 0 0 0 3823640.721 3971747.658 3894640.376 3529318.105 248.9008_42.4 - - - - - 248.9008 42.4 4 248.9123_152.1 8314510.337 3527283.748 3151377.408 3289943.922 7369072.285 17639946.59 13421723.89 10629885.46 10828344.88 11423081.81 11375823.81 14940708.84 8284152.914 6822214.005 5491485.835 4813742.796 4387093.604 5471971.268 4501812.49 9413324.301 4290093.885 6739245.082 3928154.599 9595781.958 5351246.093 5365302.889 6408461.392 6634638.814 9713791.386 16764831.94 10280613.5 16443376.39 6856013.218 11296270.11 3795458.503 11521830.8 5793429.051 12402718.31 16082852.29 16182926.17 12073430.04 12382082.38 6087659.201 12076311.01 5943893.798 2772821.58 3703805.008 3510670.002 5033315.928 2045792.576 2624941.067 3208823.447 14920650.35 15472657.4 16923169.9 17410696.99 17388150.8 13543259.35 17499930.45 12600754.21 4637083.702 8367051.42 17700196.36 3773743.405 3243505.399 3320676.579 11082291 7766332.73 5102084.365 4065322.884 4604471.669 6141649.068 2612077.248 7069999.461 5496753.166 11997322.15 8449835.218 15944350.72 12532403.96 5239536.691 5038872.172 5570950.998 8580105.813 6930109.794 15304202.91 8258147.244 6192579.144 6738375.507 5415882.747 11449782.84 8597221.24 14587627.1 7330530.771 6648167.604 3873521.287 2239199.41 4646635.774 3356876.63 3119395.999 1975002.197 13180453.72 13656472.08 5668146.841 2394606.604 10717026.35 7719450.612 10863165.07 3135981.85 11176423.63 5746265.966 6224145.185 10570992.94 4103592.509 8437633.063 12146880.02 12563959.28 11794276.9 9737739.591 5779473.959 11340282.51 5024127.319 10175936.59 15419695.84 10436162.77 14226111.28 8170899.211 6708342.79 9781518.195 13428195.42 4008003.002 4091557.048 14996783.51 14876163.12 15257921.97 1781388.054 8477110.341 11236790.22 15128580.45 6349943.961 11430563.05 5048115.692 6784920.212 2452157.709 2124086.631 5077759.943 2530859.26 0 0 11774272.53 12546769.77 14173174.41 14393086.76 5045714.632 14243811.67 14411133.49 15030932.16 14043863.21 12396186.73 14088493.2 0 9049419.261 10781016.74 0 13868489.91 13734702.42 0 14387103.22 5400725.721 7498505.327 10291604.46 9306155.37 10251196.57 9944413.271 9763506.871 10067860.38 11031246.79 10515029.1 10236820.44 9554430.095 10393946.29 11091088.28 10783399.88 11574338.68 11392878.66 11985889.82 11231279.59 11197258.31 0 0 1135055.307 8603393.817 248.9123_152.1 - - - - - 248.9123 152.1 4 248.9439_21.4 137790.7675 824891.1531 1465746.517 1841893.322 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 0 3370964.788 2213073.362 834596.981 414503.6606 371434.0475 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111911.9834 221596.2818 644661.1448 672106.5646 412428.5128 474413.6166 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 105044.3366 0 0 0 0 0 0 0 0 0 0 0 0 0 257860.606 419819.2001 877666.404 751233.984 286291.6356 291972.2082 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162670.0756 166457.5079 899938.5966 231593.665 248.9439_21.4 C12251 2-Iodo-6-methoxyphenol M-H Unique NA 248.9439 21.4 3 248.9513_58 0 0 0 0 868203.9863 958334.8264 0 850176.7769 757531.9914 1015948.773 839078.074 826602.0757 451426.1216 942106.321 704924.363 676212.4204 0 0 659562.1345 368782.8146 670213.579 496304.0837 0 272826.6433 240387.4856 586696.7698 0 570607.742 384550.114 416506.1211 594488.5502 424922.5754 825617.1774 0 836962.8487 484215.0894 596562.4901 465326.4659 630092.5492 460000.6507 0 933755.5141 1061476.143 917132.7518 237673.0642 309145.8838 0 0 0 0 0 0 0 0 0 0 1013245.26 0 658721.8979 174967.4268 0 0 525770.5248 0 0 0 598718.3692 587078.2695 0 0 0 0 0 0 0 604369.2375 0 0 567321.0733 385707.0771 350887.2959 482747.1294 799273.6204 670730.8779 888871.1002 519226.6359 815596.2187 0 0 693828.9181 1049184.423 708213.2039 728023.2545 552059.3401 278955.7992 0 0 0 678097.1392 117406.5213 547477.1018 0 946167.7818 869876.3644 692143.6822 725263.342 578523.4027 564817.8106 775684.5048 0 876514.0534 502523.5788 905218.6804 222036.5862 1031172.873 604796.7425 545889.0902 978254.2627 709989.6912 476858.8047 0 0 798245.1913 958896.0283 820971.6275 807617.8378 0 1005667.547 755283.64 895014.66 619819.0558 366073.0726 722950.3724 649310.25 614404.7991 484448.6356 309568.8785 573547.0613 941134.7319 387071.8264 1139229.248 1151344.553 184514.1453 0 0 0 0 0 0 0 1087826.518 0 0 0 875508.0415 293871.5535 810505.8366 805312.8205 756761.1938 444204.7288 1035154.411 633421.6368 1320237.495 836048.412 647903.1361 466285.8962 441908.0728 568542.3863 0 949144.4795 883861.4081 187197.1422 0 814828.2269 1084640.552 955380.1973 953021.16 601905.2245 737638.1651 806339.2488 490836.3981 640943.5543 661883.777 686747.0894 502464.933 1029143.206 970527.6997 0 63632.77156 0 0 248.9513_58 - - - - - 248.9513 58 4 248.9592_26.9 133573524.5 83961697.04 93943069.17 111061391.5 167231468.5 167125012.8 162954096.9 114966529.1 147615308.6 132569556.7 116147228.1 120443856.7 90519386.18 123042286.9 125736278.9 87260369.6 87343261.54 130519695.1 114254293.1 151329117.2 122299211.3 138059974.1 155769126.6 166089587.7 153245078 153206486.2 150374284.1 111325759.6 125710073.9 130801130.7 130177949.2 138314584.5 116886618.3 134967368.8 138536992.2 138436433.9 125872971.9 154084203.3 152943316.8 148216375.5 153763031.7 126422262.6 119905619.6 135406331.8 166538258.5 172545084.4 124115395.8 117481321.8 83844033.52 92765954.09 126730750 119823033.1 173463515 175902247.2 162484913.3 135689602.7 144215631.4 149495366.7 145367057.3 134213374 168928094.2 171235989.3 173987787.2 165515044.9 147506707 154790766.6 125224088.5 137794000.6 119704001.8 135443965.8 129888354.7 124695720.9 169801203.2 171248964 121690243.5 109429009 113541575.9 132059302.5 128192643.6 130682549.2 118674873.7 117944656.6 116365254.1 109639973.7 119940937.5 86225148.79 121041645.3 120324874.3 138341653.6 104499608.9 133030752.7 109557257.3 138235983.2 138113828.6 109338138.7 105484908.7 81653469.29 99351295.02 122688506.4 124838868.9 180863971.1 167505043.3 129935361.4 149854228.2 117200156.6 150338621.2 145200374.9 139390013 132519655.2 135340615.7 99575213.87 132743588.8 130985863.3 109010550.5 136528966.5 125619600.3 139838339.3 122410989.7 130202434.1 143825721.3 193096215.7 194404389.1 143156486.7 138207154.3 75727175.41 98631520.73 149461263.8 126040718.8 95747880.8 76792404.85 122539976.9 121543879.1 110216382.7 136469721.4 109466108.1 143341863.6 125925820.4 128688525.8 133827505.2 138582817.7 158020733.9 150934859.1 132438937.2 128371477.6 97626548.17 96818964.3 115307994.8 131630852.4 177636322.4 172512550.2 112809921.9 156549614.2 153094348.1 160065902.2 137366378.4 127599818.8 132936657.4 131367934 126608648.1 128742487.4 132031861.9 109892826.2 123062069.1 134088399.9 136515609.1 127342067.6 128725500.2 177285762.2 180011113.6 109354009.6 90372477.97 142034112.7 163196853.7 121475427.7 113934642.2 107351170.9 118123230.6 149732146.3 67005929.99 117279487.3 144111715.2 122054933.5 133420424.8 151895273.7 126238223 155263324.1 156383402.7 125150379.7 122391123 94460635.94 127693315.5 248.9592_26.9 C01272;C04477;C04520;C06054;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;2-Oxo-3-hydroxy-4-phosphobutanoate;alpha-Keto-3-hydroxy-4-phosphobutyrate;(3R)-3-Hydroxy-2-oxo-4-phosphonooxybutanoate;1D-myo-Inositol 1456-tetrakisphosphate;D-myo-Inositol 1456-tetrakisphosphate;Inositol 1456-tetrakisphosphate M-2H;M-2H;M-2H;M+Cl;M-2H Multiple InChIKey=CIPFCGZLFXVXBG-FTSGZOCFSA-N;InChIKey=ZAWIXNGTTZTBKV-JMVOWJSSSA-N;InChIKey=MRVYFOANPDTYBY-UZAAGFTCSA-N;InChIKey=MZJFVXDTNBHTKZ-UWTATZPHSA-N;InChIKey=MRVYFOANPDTYBY-YORTWTKJSA-N 248.9592 26.9 4;4;4;4;4 248.9776_28.8 0 0 22708423.3 21062175.6 30324932.57 30996718.95 0 7434660.932 13370637.66 16642708.32 21165288.09 14873668.1 16746719.27 17908465.76 7885365.681 17887558.54 9592741.169 5139459.748 17433708.01 7630809.484 14829598.55 14231018.45 4404561.901 5538277.168 28301245.83 30246072.12 0 14359019.68 10736532.62 9867753.237 6212446.938 6246388.661 15147618.99 8804479.077 14723174.26 9359179.445 9910265.46 6750562.359 3786805.008 4680972.594 4159166.924 12168437.38 16613189.8 14297779.18 26198636.62 27000771.07 17266611.06 16985356.94 0 5692339.201 30829811.81 31942454.92 10442628.04 7635386.785 11844314.44 5640236.76 5661937.621 5597536.264 8265205.79 10479385.82 5516614.153 5494094.416 16998406.89 8002857.615 12410558.63 5852341.058 5777101.633 8682815.632 5979978.76 5927725.417 5739296.064 5944889.848 5852138.577 5624600.529 5885602.098 22819923.13 5888190.446 5713962.479 5294722.983 5685533.278 11506651.81 5911164.167 25158927.44 9980229.371 19333720.92 17765830.35 14126982.1 5806770.019 5769994.759 19302558.87 5917829.419 13579806.09 28465404.43 28204820.61 29055598.52 29005600.6 6028644.137 3676819.843 25217882.62 25070238.93 6060022.944 5810838.211 35456488.13 9107742.972 11024346.9 9865442.321 13259518.21 5881924.354 18149978.99 6609482.359 17306498.97 3190978.382 23763914.28 18896334.88 5630409.027 3260824.08 9036788.895 17534050.87 15081021.11 17092267.47 3363381.136 3901800.108 6019395.751 9953714.414 6970241.475 21434352.51 3228691.623 6628683.323 16763838.51 7478625.241 20887290.53 6489262.945 16803964.18 3281470.474 7805268.891 3285419.073 3415861.825 3259245.774 21828832.92 3622425.418 23201535.12 23423951.86 23366242.42 21067133.93 3137091.558 0 20938931 21650498.32 2605672.96 2437916.587 26673355.43 0 0 0 10849496.56 12445823.55 11435235.06 19866308.25 9180410.141 10964284.16 21257949.95 17131359.02 30783111.6 17487924.02 12672115.87 16169161.8 15341140.53 0 0 19132963.41 18739828.68 11532026.52 0 17641812.66 19111281.47 20394423.55 16290006.97 9709209.999 18939019.68 17390084.97 0 17312478.97 11287581.75 14338528.23 12926386.62 18713446.95 18232735.47 20665718.16 20648806.06 0 4998840.496 248.9776_28.8 C03797 Oxidized Photinus luciferin M-H Unique NA 248.9776 28.8 3 249.0309_27.2 704272.8107 0 468637.8885 503277.8947 619581.1686 628868.2662 1833158.311 3526263.688 476348.9279 2087674.033 1886087.356 902144.2085 1187682.276 2281040.404 3758418.028 0 0 500137.0527 3235347.113 519011.5279 0 1734801.173 640124.2333 614457.7079 1881563.355 749552.4125 1602021.815 4037942.244 852470.3976 842913.9554 423809.2568 523843.508 2876434.279 443821.0567 1328019.784 448571.3672 1992330.696 477355.0862 512467.5112 1709577.919 919594.553 2659442.435 2038833.967 2103631.363 719091.3045 686225.7557 788429.3382 535216.7549 143444.8339 2983766.907 587164.705 1092944.318 885487.5943 905412.8339 1025037.663 2269344.389 1371745.017 835183.7208 2689486.778 2157123.831 1384024.397 981504.648 998639.2764 1380036.033 618143.5967 716240.1391 725881.5623 1798603.178 646973.7523 1599506.545 652273.3231 0 834475.7068 1190504.151 1116158.887 445041.0918 1862020.506 901489.0551 1104065.663 774725.2002 1661914.522 0 3658037.782 0 600932.2954 1245843.731 2033212.582 1795333.189 1116698.359 1613827.25 1955201.359 1423140.614 736641.4749 845808.42 0 503270.5772 1339725.518 911612.1657 2149030.516 546443.1226 833358.9482 953492.3126 1687473.723 1046094.817 369484.4664 774127.9628 2406432.42 1421262.828 334591.8227 1880454.104 902980.227 0 953035.2447 377842.1296 567137.6178 0 1553733.372 1238858.838 1593604.369 667461.4037 945366.6618 907844.6604 801520.5543 2148959.556 110082.2823 726803.0038 597891.4321 0 2669984.217 174113.5238 1144814.17 1308924.141 4084876.034 0 0 2000578.076 0 1092091.531 2089306.287 2401654.6 1587498.304 1126323.444 720097.9505 1175622.074 845304.9767 1721234.304 785174.6939 916020.1195 983629.3913 1141969.008 3263172.779 976297.0936 988911.0934 1010571.624 1510010.799 556905.7143 1823275.345 1646820.783 837650.8944 1977438.393 643820.979 3455619.151 768658.0784 604529.3788 1287875.37 2495146.106 953336.0965 1089296.664 1280000.434 1202985.575 2645498.937 780467.2397 1084746.044 3998188.714 1084906.12 1404149.409 1052859.687 790341.9112 3235835.22 631580.2201 1406742.237 954601.7111 608513.0458 1053207.802 664168.0747 784705.0022 951089.7622 945864.7959 793026.9351 525640.6154 601285.7094 249.0309_27.2 C12119;C18529 Phenazine-16-dicarboxylic acid;Phenazine-16-dicarboxylate;2-Methyl-4-chlorophenoxybutyric acid;MCPB M-H2O-H;M+Na-2H Multiple NA;NA 249.0309 27.2 4;4 249.0498_30.1 3889080.875 2602038.061 3413709.043 3931064.094 9430191.505 10044732.12 4222347.696 2744835.105 3243038.464 3964414.895 3571251.402 2401488.719 2551974.196 4018913.338 3014103.149 4864982.262 3011851.165 4543646.983 2774411.45 4990716.33 5574141.434 7552780.621 10187703.2 6215387.481 10466453.02 11261415.02 4070643.648 3866511.69 5902107.244 4814733.237 4483536.207 5670929.964 3580822.239 6505226.905 5137441.08 5660229.24 6710723.633 7494660.229 6439157.223 5687094.596 5708618.125 6462003.221 4078289.037 3763112.667 10596517.77 10136702.4 4580197.092 3568383.825 2620441.689 5318250.085 13231390.8 12822757.95 7892861.915 8386654.909 4150871.743 4072527.129 4276671.536 3854922.428 4753078.023 3891051.982 3730901.868 3776496.649 4369147.19 3684645.459 3439402.459 4315253.805 3524194.17 4211353.351 3218692.08 4267247.575 4553624.279 4727641.65 7962156.243 7964584.791 4278698.822 3536606.395 3734334.483 4797495.237 3949570.369 3617421.507 3673675.043 4316559.503 4354772.657 3436773.507 4564116.373 3537217.863 3550974.772 5348795.256 4936701.29 5777136.007 5546269.82 5244704.886 8849181.145 8291517.245 11835370.09 12305590.98 5525495.839 5283785.166 9092022.196 8890923.499 9969505.425 9493127.933 1931878.017 4305092.608 2715954.032 4054132.991 3334346.317 4620079.754 4140500.535 3933872.644 2826918.538 6009861.921 3720613.774 4604270.983 5901422.797 3942711.484 4099438.326 3248439.279 3234963.428 3264249.609 10187135.99 9627610.602 4353423.181 4979133.31 0 2314958.552 4230335.902 3514486.129 3738850.138 3586237.076 4971653.782 4164386.089 5218515.594 4799020.77 4101540.214 4916519.246 3418754.955 7080738.352 5838838.733 9885822.61 9467970.726 9820650.437 9812445.475 8907614.323 4660023.813 4610215.505 2841886.835 3420320.263 9988763.594 9963084.409 3566468.461 5230882.566 4232668.86 2948829.458 5832751.331 5626907.924 4420352.524 5033666.696 3145854.192 1840623.561 5085712.786 5254738.279 5215573.88 4614753.597 3355685.638 6329751.081 3598072.855 9931510.744 9284245.08 5331745.104 5516574.638 6793665.288 5964101.563 3332536.698 7327699.901 4139759.046 7443333.978 4587354.19 7231401.882 5832986.102 7148812.785 5576115.586 4455468.654 3637165.348 6283160.043 10799765.64 10090029.91 3264631.254 2573975.923 4015978.036 3424107.333 249.0498_30.1 C00526;C08566 Deoxyuridine;2-Deoxyuridine;2-Deoxyuridine;Portulacaxanthin III M+Na-2H;M-H2O-H Multiple InChIKey=MXHRCPNRJAMMIM-SHYZEUOFSA-N;NA 249.0498 30.1 4;4 249.0586_32.1 0 0 0 0 0 0 1873080.237 0 0 2310430.838 0 0 2648919.978 5579724.318 3061689.663 0 0 0 2287868.813 0 0 1517350.53 0 4684473.806 0 0 222358.9051 3623164.525 3200899.561 0 0 2220868.362 767880.4329 5520953.621 0 3089884.71 0 0 0 1688835.921 0 632268.573 4842827.144 3031866.629 0 0 0 0 0 0 0 0 0 0 7408409.717 6824893.672 0 0 2648108.627 1114966.56 0 524412.0876 0 0 1154215.06 0 0 2219728.621 0 0 0 5591611.089 0 0 2774308.808 1949655.724 1427780.68 1542544.498 0 536414.7262 0 1192734.204 1636708.208 0 1834274.526 3419766.278 0 4354167.301 0 3805436.437 1635926.62 1846275.662 0 0 0 0 0 0 268750.5315 0 0 0 0 2587968.874 1346319.4 1136485.045 0 2971175.484 0 529644.8477 2776852.552 0 2480446.426 3567851.049 2291567.627 0 323033.1305 1118947.963 997704.8742 1434283.089 0 0 5970090.547 2018469.28 0 1899435.229 1980563.768 0 2795014.642 0 3582359.147 0 0 1202649.218 11532422.71 2599645.879 1712019.877 0 2459915.547 1586594.486 709750.8036 0 0 0 0 0 0 0 0 0 8315208.704 1733085.593 666890.022 4248405.957 1890330.501 1949068.022 0 0 0 2257076.337 2491652.291 3124093.387 2357825.397 3676184.064 0 2570977.288 0 0 0 1361866.375 0 0 0 2217872.534 1582684.582 2231392.965 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.0586_32.1 C11802;C14332 Oxaburimamide;Metribuzin M+Cl;M+Cl Multiple NA;NA 249.0586 32.1 4;4 249.0764_45.5 332075.2937 545436.5543 423070.3675 786696.2029 0 749346.8493 1551151.85 2690636.072 697918.3399 486436.9817 1716387.243 1615982.04 2376724.027 473618.6489 816712.9777 602006.3628 612065.5862 525604.7789 587769.5787 657938.7156 350078.6206 736431.9385 3347487.881 2122697.295 736170.5857 539292.3139 1547122.117 595020.8931 609659.9156 327024.8555 713238.513 217047.1986 653137.5834 0 617040.273 714034.4139 654552.9721 441611.3052 328331.6193 456510.0469 916218.9638 523299.5657 415652.2364 571980.6041 1324588.803 1072453.612 1026265.226 391267.8182 561878.0941 377577.2289 475185.3856 396585.9515 836974.8699 940518.8487 0 1272980.443 842988.9133 523956.2509 458665.9337 1422741.142 1380749.928 385961.6589 988152.5554 2219572.246 307623.894 441772.7574 965718.544 2232083.939 474843.4775 639870.3797 978498.425 0 781384.6226 655622.3621 456935.4412 393971.5887 999933.8724 2211092.057 735728.4886 1588707.632 913358.9632 1232073.774 458718.702 816090.6969 383519.1037 769354.0527 1270811.352 0 460114.8913 448292.1356 273843.7496 1176660.145 673509.2911 710012.2839 0 0 529821.146 2120254.302 558287.4076 1318584.595 486869.1717 516917.5665 1296023.611 505783.4776 648590.6688 378749.5311 197998.3281 1673480.304 634518.3778 526442.7537 385313.3596 526923.4913 705165.7495 2579033.727 2785314.927 608362.0053 632032.0153 1295633.969 598518.1763 514335.5158 498865.22 0 0 0 482981.9338 280651.1254 2291909.767 827784.8333 1607229.997 509213.1345 0 815365.6518 606326.3343 1391057.315 0 0 1191627.39 0 707789.1374 355769.4331 371999.6847 411114.3461 0 533559.2774 2252211.025 751539.8423 569615.5141 515277.7158 510333.2653 523768.0536 3461036.637 1362285.073 913438.5521 485415.052 481822.6205 443010.1869 419897.8337 1953347.267 1203453.529 2214220.806 444781.8027 645084.2515 735507.1036 3400420.959 304960.4311 1816209.246 1415164.625 465966.2745 495037.4069 586160.7985 2047737.28 411699.0612 394878.0058 403419.9196 1523099.987 357113.1668 607238.4842 458555.1198 481001.1778 0 571354.4232 615579.8245 320299.3395 804904.6847 829517.2156 454419.3928 446425.8063 766019.1501 654978.6035 802343.4943 462354.8339 249.0764_45.5 C01136 S-Acetyldihydrolipoamide;6-S-Acetyldihydrolipoamide M_[-0] Unique InChIKey=ARGXEXVCHMNAQU-UHFFFAOYSA-N 249.0764 45.5 2 249.0815_57.9 0 419716.4055 289992.2797 0 0 0 339313.6203 996439.1893 257178.0535 0 429307.5666 483150.0013 514162.3072 0 221581.7217 0 305117.9966 268555.445 0 0 0 0 768689.6319 703248.7682 975841.3313 303803.8413 460801.7754 0 362821.6891 0 365126.0299 0 167194.797 0 0 362517.5472 374167.5285 0 0 0 0 246267.5647 0 0 399473.3798 532905.3132 0 0 0 0 0 439465.7465 315972.0746 0 0 486496.2392 131408.4864 0 567848.5154 443451.5834 0 371042.9141 455200.6224 1086745.895 183291.1118 0 366901.5118 780665.0861 263149.7503 0 0 0 0 452358.226 357029.7683 0 884856.2147 885355.6706 0 584865.0537 350935.9156 0 397805.4122 0 282387.4747 0 659290.642 0 0 205139.6364 0 362792.3438 324522.914 255898.6175 0 0 0 695421.9191 349223.7698 0 0 506153.2282 686228.4918 252118.1937 0 355889.6011 251672.6386 0 0 405583.6148 0 0 147884.5303 0 0 564060.0899 276647.7848 540033.513 0 414835.8928 380872.3024 0 0 0 226876.629 0 0 0 0 452752.4182 0 0 486037.6354 0 0 0 0 0 346539.5038 429499.6479 422902.0118 242359.7205 0 0 735895.2671 0 0 0 0 0 1345642.716 548281.5137 478663.0028 238269.2534 361404.396 0 177567.3569 715906.4618 394631.5291 777610.8011 122751.1094 155800.1096 299588.2787 1276969.976 341424.8858 674200.8558 559312.656 234932.1442 0 0 762519.1961 272677.8166 307127.2464 256251.2825 529416.5092 300925.9133 360937.776 358969.0582 141365.7881 0 0 274644.2561 268660.6411 399675.2117 0 270543.3539 205894.6238 0 339993.8418 0 317372.2399 249.0815_57.9 C17222;C17223 2-(5-Methylthio)pentylmalic acid;2-(5-Methylthio)pentylmalate;3-(5-Methylthio)pentylmalic acid;3-(5-Methylthio)pentylmalate M-H;M-H Multiple NA;NA 249.0815 57.9 3;3 249.1166_186.5 0 0 288489.241 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 0 0 0 0 0 0 208444.0614 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159103.6935 179047.2746 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 373597.7911 319356.63 379259.76 0 133951.9957 563009.7096 566454.7727 0 659484.4399 696667.9581 443417.7936 915944.5804 640190.0124 153449.0994 348596.4516 749364.6316 714530.2558 593474.2312 563211.9536 761170.8437 855263.5886 551738.4935 0 0 621437.4953 568221.383 158882.8956 737612.0055 726142.0025 630064.8459 1055429.877 551493.0349 300061.3382 1310578.024 344542.9278 200209.8238 288742.5861 221487.7986 144874.4705 38696.34755 0 0 438296.8707 193102.7606 515959.4478 246722.4967 249.1166_186.5 C19107 Isomethiozin M-H2O-H Unique NA 249.1166 186.5 4 249.1482_193 548132.4288 245975.8245 199337.0038 232338.8787 367302.6318 293005.3346 678177.0475 560011.8273 391080.8525 504093.5792 812118.0158 499180.5494 449218.9266 730637.9168 791793.0119 756210.3118 450844.3942 280228.2939 686734.7541 545207.5306 625700.917 431843.7939 307670.6148 290458.9168 165966.6377 251423.8324 481345.6352 898887.9601 865429.3559 625170.9335 684255.7634 372718.4522 556874.3808 486763.6754 608664.3077 482951.4018 517940.576 691469.9203 704269.9917 739854.3567 742832.5307 329156.8652 686113.4803 700118.6397 446827.3416 214521.4457 228916.4621 215674.0903 217562.0523 311247.6389 200951.2589 405147.8105 636895.9952 715308.0859 821779.2829 1042563.385 881301.3924 718096.3598 721194.4418 890410.6188 474113.2468 695847.4053 378300.3173 591059.3554 677987.6777 599518.6834 522456.9704 279534.7259 550771.9762 206282.8885 515477.8002 470073.4277 325249.5721 136928.7777 502665.8499 391913.9088 771625.6272 794168.0842 409106.1012 453451.269 477418.9769 430044.6102 416697.2341 373799.6127 216261.9738 257580.9378 475243.3313 504899.7301 410241.1772 317123.6789 322260.9712 634831.4945 415529.8795 324813.9771 332658.0148 262201.7721 485443.7082 293112.7327 291666.7479 389130.7171 423432.5399 707994.2963 677338.6534 640909.7966 674982.9431 429490.7372 524949.0968 769967.8624 706821.4208 504477.7831 404570.77 467746.7059 589997.7266 824312.3746 488699.8869 560776.1941 320249.3658 387632.2555 380410.7587 625394.2844 309145.7351 298451.1935 565783.3233 519091.2306 477963.9767 354361.9657 576765.1467 792698.3598 820695.689 603209.6223 426984.8744 255137.9171 444804.7692 427572.4613 306740.9954 256385.869 573830.6594 388292.2375 508292.8846 520948.6028 396337.2753 491447.8325 291316.6472 301362.3151 311211.0993 399824.5013 263232.3888 298272.0691 608273.7706 367208.7778 388301.1147 438479.7937 581570.3592 344636.0836 549927.8652 586385.604 781072.5271 690548.1297 728204.3614 406986.589 345145.8705 531942.873 503100.0283 346921.0076 627627.0581 637128.0115 486804.3224 534129.4105 620555.3797 592122.4157 698108.3222 716565.8739 577175.2518 309460.0296 286342.9803 331862.9214 365903.541 414042.3128 546103.8939 568404.4105 723963.8615 604144.5729 583726.8869 756418.1398 631327.0016 360859.614 670414.9671 182049.0192 178041.3802 361364.4625 407979.9516 249.1482_193 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 249.1482 193 3;3;3;3;3;3;3;3;3;3 249.1845_193.7 13631805.93 9750934.452 8900887.108 15291013.51 0 0 0 138173.2354 210478.9995 0 0 0 66054.43955 0 0 0 121198.5026 0 0 0 0 48248.4003 0 38667.58642 0 0 0 0 0 0 59139.91931 76821.90968 221284.3314 27092.0776 0 0 0 0 0 0 0 22615.57903 0 306566.9022 0 0 18038350.02 18044499.32 21647944.92 9376464.383 18665628.21 18945415.32 97949.58207 101184.9738 0 0 445156.1405 75233.92827 80396.16625 0 0 149030.606 117706.3292 0 0 0 114526.912 151470.2563 0 0 116064.6788 60544.085 100546.1868 69348.69951 68492.78942 125298.2162 0 107263.6131 0 0 136993.826 0 0 0 80155.16933 0 479544.4981 0 149929.7472 0 117991.8476 0 77919.73736 72875.25557 17565936.67 17551588.16 12568247 17616603.82 20141576.32 19887739.18 454231.9061 530477.5994 0 861322.9779 799844.0573 444738.3832 481870.7795 0 0 538363.4503 0 431804.9357 0 0 446465.1023 426340.7815 592032.0238 535806.8336 431624.7563 444319.4662 443002.2262 434835.5958 0 630247.2124 1201422.712 422650.9652 0 597930.7535 724522.6412 646117.1548 446758.5373 640990.6224 533661.1975 476802.162 408599.1185 544365.1397 0 460301.3772 448417.0456 0 451441.0562 535224.4681 18742248.34 18723574.89 15291321.14 14015636.9 14969086.34 17273627.87 0 0 0 0 417617.1517 125529.0279 59484.79981 0 0 148267.9244 369877.1348 0 37634.10803 439979.1821 100262.3883 0 327199.799 0 0 0 0 0 53820.50355 71045.33625 0 158730.0677 54864.76502 0 162393.2054 10958.16078 565585.5428 303885.4966 0 178546.8821 114775.1561 0 67012.18464 0 55750.57147 17643730.86 17987317.89 17500588.24 14921648.84 249.1845_193.7 C16503 Methyl farnesoate;Methyl (2E6E)-farnesoate M-H Unique NA 249.1845 193.7 2 249.5029_35.3 0 3555146.458 2616585.027 1839914.044 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2622299.911 1804939.715 1781628.384 2972701.868 2278537.335 2054230.227 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 1428251.039 1665440.04 1993658.747 2462333.777 2043332.852 2194045.59 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 1598121.508 1720320.516 1359579.33 2075219.896 1817126.441 1603963.556 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 3073389.7 2592887.499 2135016.716 0 249.5029_35.3 - - - - - 249.5029 35.3 4 249.5782_48 1020488.213 0 565207.4459 653134.0568 868665.0023 0 249574.1432 392273.8418 1332195.158 0 331188.9164 436217.9083 331038.2359 559469.2513 233268.342 800748.9349 212986.3974 280235.711 350587.4857 613095.3462 1007045.488 409670.5343 454119.8064 376518.7733 422881.0706 564053.9912 253848.1229 1087024.511 791320.0967 436150.6455 700025.645 167980.8118 0 0 1087626.939 1258121.752 1746843.745 0 0 608757.0409 720107.5635 537591.2098 857883.2708 636243.1572 513250.5851 494654.9107 0 276091.4104 0 0 1873337.486 0 231753.7218 219347.3998 854479.1964 327306.8301 550313.8708 0 0 378553.839 391315.0761 1279990.915 935170.543 641204.575 0 1018188.206 307355.51 652137.8426 917202.1405 724490.6052 674324.0456 907088.6324 344543.0676 331754.6099 1453474.221 1585240.703 856349.7417 601829.2472 416333.9686 318494.6771 319661.3251 256849.7395 1277075.865 646468.9736 292214.5624 379855.5431 343170.5201 0 0 0 347145.7778 473888.1353 759280.6542 519488.2611 0 0 0 367888.7803 1423156.905 0 180119.7129 239862.7741 713728.8933 223956.138 434563.5784 1536152.934 0 984447.9561 378231.6981 1508045.493 1770463.971 1034703.712 0 1169751.938 441951.874 0 473006.4797 348355.6931 632724.6167 368105.8735 732850.6634 191809.2716 557810.5507 0 498681.8137 1075288.047 343742.3792 432405.5723 539609.1896 1160625.571 0 0 0 311983.4634 699280.4278 896621.4834 470832.3988 431755.6184 963763.6119 0 893492.0266 673538.1429 358544.3256 359475.0092 383908.6031 216663.4775 0 1701987.02 66094.85831 164736.9041 898106.052 261493.0658 207924.1643 324636.2199 772807.1688 519631.1157 0 379090.9531 217599.4361 465767.3834 0 0 525526.7752 784660.6682 0 442159.108 328240.3878 0 439097.1533 1531999.171 422645.1734 484774.3084 1000408.132 1789819.049 347733.6593 0 608033.1002 637604.3813 718216.0214 0 0 462207.2201 670262.8719 570940.6681 1004889.14 1069356.641 511205.3831 0 612714.6154 0 1385972.018 249.5782_48 - - - - - 249.5782 48 4 249.8645_32.3 1918908.335 0 0 0 0 0 661803.3016 1264597.383 0 863769.1779 0 1101622.558 1290224.126 1736950.188 0 1264602.945 1074216.476 1139088.782 1230231.793 855267.0981 1017017.296 0 1182030.343 0 944000.182 939459.6039 0 1270398.475 0 1670885.962 0 1295295.976 0 0 0 1671912.224 977869.1945 1356949.131 1411934.235 0 0 908092.1534 0 918794.0081 0 0 0 0 0 0 0 0 832777.3914 0 0 1174543.918 566452.2428 0 0 1025968.234 717147.2008 0 228115.025 1524992.791 1333451.917 1175752.655 1507832.779 1322133.187 1605705.039 693364.7416 2018659.219 1000014.524 1576037.098 903208.5414 1248216.579 0 0 0 0 0 2833075.091 1021338.535 1167236.861 0 1162252.242 0 1364128.467 0 1042176.546 1766344.575 0 1523503.305 1808415.732 1716370.907 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1506842.626 0 1364546.787 904149.5696 0 806347.7606 0 0 0 1212848.962 0 0 0 736147.2881 0 0 1198143.767 1430291.766 0 0 1260412.756 1269136.035 0 0 0 0 0 0 841856.7169 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1338481.254 0 0 1055923.852 1848238.124 938800.4219 872730.9189 0 0 0 0 640790.6658 534682.9389 1428681.97 0 923146.1206 0 0 919840.8136 0 987724.5276 0 0 0 1770275.386 0 0 1319418.134 0 0 0 0 0 0 0 0 0 0 0 249.8645_32.3 - - - - - 249.8645 32.3 4 249.8796_19.9 271141.2601 254380.8504 0 0 0 0 99809.1658 231689.5141 0 127649.7481 127448.2926 148473.637 95426.37842 119172.4427 167392.3798 171148.6809 211330.614 195509.3391 171119.4258 164019.962 165905.3669 116858.6772 125643.5175 133181.5693 109004.6471 595723.0912 98107.14016 163189.1661 150568.5841 0 161622.7126 110185.1955 134726.8544 180328.8211 132310.8153 0 122708.4984 139259.4848 93033.64814 98390.65253 155175.6602 121692.8962 205724.3471 155135.2264 0 0 0 0 0 337645.5987 182488.8217 208137.1534 127252.3356 187105.6942 163660.4567 236707.3489 194862.4156 207677.0455 157830.139 143548.0213 207696.4154 119925.7733 152740.3447 196573.9632 393174.4202 124557.5457 138848.3055 125053.4133 115447.4695 273769.8722 95132.99191 113224.1115 107055.8649 65512.50482 224550.2501 162576.9384 130049.0404 99664.33923 125259.0314 94948.82956 95914.63889 112837.013 119236.5055 107774.6344 149185.5346 0 108286.2958 106096.3135 95789.18201 96104.16519 172803.9086 192280.4178 0 0 0 0 396726.2503 366446.4128 227886.3273 285703.1973 131827.3717 62015.68188 202111.0573 196595.748 105819.3636 144674.9132 111785.155 136559.7157 102214.2028 0 153183.223 233101.7498 77043.92183 243739.2559 60066.41772 320145.8475 235949.3705 96608.2755 153907.5148 106174.6642 112770.8698 76655.37285 209266.617 145546.5406 318885.0192 177579.0137 54888.1551 302582.2603 113742.8942 305609.1612 81064.36065 203317.1238 155280.4748 70397.84374 57936.56955 108940.7939 125630.7979 91906.57211 123586.3523 138033.7245 66635.24236 69358.99676 0 0 314084.8747 549006.8323 0 0 154843.6172 110785.0155 148970.1094 89691.54397 82658.13197 130148.0376 143592.5256 93523.64582 73783.50156 166971.9828 229172.6104 134817.2491 116234.6837 187776.6937 138952.4861 137646.5105 141030.4628 108753.1221 298704.7118 99476.4254 119635.97 140528.6198 199404.0619 168963.7118 194117.5878 205831.2036 156767.2782 0 169641.4324 140570.0525 0 159453.2163 141098.108 135760.0544 147089.7836 119306.1996 102959.5202 127953.3729 97213.26992 0 0 299418.7917 185787.9242 249.8796_19.9 - - - - - 249.8796 19.9 4 249.9625_27.9 7691098.019 5038679.86 5443449.525 5377636.375 6609762.941 7210355.203 8506526.351 6247776.536 7831741.287 6093308.552 6573667.771 5381060.3 8235557.851 5674123.116 6034613.925 4746218.156 6025060.209 5517410.445 4341677.499 8782458.623 9637237.382 5405109.667 7255456.422 10515299.75 6075829.466 7125326.581 5971306.941 8209172.997 6178601.238 10136037.41 6934289.319 5540908.984 6924335.627 9045813.229 6584867.362 6860272.081 5734257.884 6746601.274 6193176.769 5854377.428 6120279.289 5204788.787 5017534.335 5678830.582 6647660.011 6968938.602 6090305.003 5655493.815 4758172.01 5502173.007 5336538.888 6589242.028 8773602.31 8033039.634 8096550.099 6988215.487 7813767.114 7389470.221 5960882.826 6316224.66 7031449.587 7205171.128 7016277.918 6620632.954 7297948.713 6906767.193 6365589.02 6850209.935 8229680.001 5035980.68 6772086.465 8206464.957 6809532.037 7232466.037 7051499.844 6730377.864 7887823.932 7409549.843 5437322.407 7029469.302 4700208.255 6309891.783 4669866.752 9703586.027 6045253.648 3916466.538 5002476.226 7215684.078 6886897.529 6125120.284 5677410.87 5130842.429 7912660.644 5273746.758 5660406.106 6134366.145 4843070.372 5128386.952 5846884.008 5875234.085 7395714.893 7458793.535 6081563.454 6082326.129 6491863.882 8426613.595 7181515.478 6179110.128 7349357.988 5102441.142 5076863.66 8178768.633 7993837.071 6999340.629 5933874.21 7114582.912 6414525.216 8229057.52 5665469.807 10315342.63 8600659.892 8606619.703 7445812.52 7087074.92 7758109.412 6144077.44 6300035.47 5891778.754 6795815.281 2579077.511 5942464.692 6631783.779 7476804.756 5488620.165 4241039.046 6967138.994 5779638.533 5137839.456 5760109.058 5469581.006 6897876.841 8685474.933 5813092.144 6549618.331 4846644.02 4705702.928 5919803.832 5290037.536 8616696.33 8226753.3 8319818.655 6353646.471 6729220.67 7097144.288 6767898.488 7739269.355 5545847.857 6321322.691 6949247.948 5914411.204 5994358.472 5173219.321 6902708.001 5929078.09 5187966.536 6953981.582 7614938.682 8287858.358 8537058.385 3933496.166 6437437.931 8989882.448 6823482.609 7027146.265 5655652.312 5228060.483 6451180.844 7856250.41 5022790.962 8026438.773 7670313.437 4568421.734 6277756.759 7694306.559 8119859.978 6843540.305 8537610.152 6081856.001 5682386.093 4529445.133 6576805.151 249.9625_27.9 - - - - - 249.9625 27.9 4 250.0182_66.4 0 0 0 0 0 0 0 551906.2224 0 0 0 0 648159.5553 1132214.873 0 0 1602199.588 324441.6261 0 0 0 423507.799 0 206816.6855 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167566.5778 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 823331.6811 0 128902.4689 790072.4374 0 525914.1415 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 75627.59251 0 0 0 0 0 0 0 79903.25012 0 0 0 0 0 0 0 0 1045048.95 0 0 0 0 0 0 0 2345741.286 0 0 0 0 0 0 0 0 0 545734.2642 0 0 410374.0888 320644.5878 0 0 0 0 0 1763163.664 0 0 238377.0572 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 958137.5921 0 0 0 928683.2281 0 0 543883.4424 0 0 0 0 0 0 0 0 0 0 0 0 0 405308.9562 412191.1659 0 0 285934.5201 0 0 0 0 0 0 0 0 0 0 0 0 0 250.0182_66.4 C19799 Bis(1L-myo-inositol)-31-phosphate 1-phosphate M-2H Unique NA 250.0182 66.4 4 250.0551_21 0 0 0 0 0 0 181776.8604 0 2019306.695 0 593293.4971 779953.5505 151425.5084 4513.41684 278632.1555 0 0 0 0 0 950552.8032 1225033.699 2026971.354 1002490.713 0 0 0 0 443080.7778 0 521926.2961 72056.79902 1451888.532 438958.8566 0 0 1576760.081 224160.2627 561707.6293 468684.8878 268882.7949 327808.9786 0 0 0 0 0 0 0 0 1742674.282 2161561.8 0 0 628593.2874 0 358513.457 592336.1116 115715.3695 2166164.404 475798.4013 1543391.952 1548617.662 145969.4161 0 21581.74422 202887.9522 117953.9916 0 429017.1146 132142.1981 81507.69712 0 0 96103.09389 0 19206.36542 270268.3809 251578.2894 58392.72338 204655.9338 0 102156.1209 200983.2138 0 434611.2056 0 34498.48248 71238.00314 0 525996.1431 0 0 0 1957279.531 2163329.473 0 0 0 0 0 0 0 328248.4192 423010.2145 0 0 0 0 377100.0716 1216466.145 0 0 0 0 286899.1653 0 0 0 0 0 0 0 304689.8053 310196.4814 0 0 0 478536.1182 704049.5031 0 690745.3286 0 2051355.686 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335846.602 265706.8025 898056.881 605496.7651 966895.5355 766646.141 148825.7596 0 700814.0871 0 670108.0462 168638.4482 212682.8177 265567.1316 100835.564 45007.13389 0 0 679192.0473 89683.20795 122269.6606 595162.5867 375388.1767 903227.1557 1216593.829 575785.0833 50598.87173 258632.8376 163648.0305 533952.9053 251034.004 127300.2643 1173012.579 0 0 0 0 0 0 0 250.0551_21 C10989;C18790 Fluvalinate;tau-Fluvalinate M-2H;M-2H Multiple NA;NA 250.0551 21 4;4 250.062_192.7 0 1228852.028 529326.0193 0 0 0 131363.301 135726.3894 0 0 98694.39789 0 103701.9647 254121.4316 160405.5633 109570.7522 250934.8161 128232.3824 148868.8738 150441.3695 188400.9818 100392.3603 147589.8274 298767.1485 104602.4309 105426.4872 94079.78153 107007.0104 179314.1627 0 152844.4625 112073.5446 97117.73978 187148.3964 223556.1268 119350.2147 124291.7778 0 195299.369 164563.0093 0 0 145729.234 111719.4432 0 100276.1103 0 0 0 0 0 0 0 0 0 0 0 114100.32 230226.3623 0 281143.5796 467983.7178 201415.8245 0 0 0 163546.4172 209000.526 292494.7247 327130.3091 97042.23439 77143.75904 335737.5814 767861.3585 186571.0229 1134525.367 268813.2963 0 0 107794.213 124556.1443 274564.6854 0 40569.7096 0 305633.4637 0 206116.4498 276917.6649 0 24373.16395 58825.87432 203198.0846 0 0 0 636019.0691 648036.393 0 0 0 0 903039.4938 0 92215.58371 0 434302.9216 205339.9665 437784.9689 397653.1763 92638.63335 399523.3893 0 330201.4749 0 137306.3066 144993.073 192081.6819 436285.0381 134780.7457 47442.37552 0 0 229671.2343 19363.70679 0 144802.3216 0 213357.5911 351645.0877 0 193510.043 272810.4701 246389.4281 0 110339.3941 199927.9638 0 170808.1987 0 141718.7598 353732.1326 0 0 0 0 0 0 358771.3458 980330.5851 0 0 0 116305.2747 212108.1606 284393.8166 27591.06046 0 303786.9513 121767.0247 0 292607.4148 0 0 269826.6986 0 421046.245 0 0 0 0 384765.3207 372663.5079 138412.9416 242652.7766 0 108011.597 13631.8931 278770.2734 147420.253 274518.1599 0 314223.437 0 0 52141.69735 393264.3723 0 0 1207352.749 0 250.062_192.7 C06551;C19337;C19338 Atrazine;Benzaacridine;Benzcacridine;12-Azabenzaanthracene M+Cl;M+Na-2H;M+Na-2H Multiple InChIKey=ARSJQOAYGVNWEK-MLCWLASSSA-N;NA;NA 250.062 192.7 4;4;4 250.0916_19.7 0 0 0 0 189240.9679 157743.8128 468642.3945 43649.78985 253023.2701 140659.4379 139256.7381 207192.5579 563911.7833 109034.8369 34633.45596 90368.11908 144288.864 0 38250.95887 21593.43501 233331.9509 123207.5631 63215.25296 120442.9674 229070.8594 224923.1709 0 214597.1383 0 0 62652.47729 101381.1938 202743.3446 112388.1744 58601.23437 229567.395 402819.633 114336.9573 13791.67911 81469.95748 0 137442.8199 83376.08185 85344.73684 157560.9902 159885.2219 0 0 0 0 0 0 0 0 0 0 0 0 99461.82285 77270.41494 0 0 336403.9234 276196.4557 99253.38209 0 123554.3481 0 454421.3747 97757.04553 0 0 0 140936.3147 80882.24136 70251.40657 0 0 0 75504.18496 93705.79704 59595.65854 120061.6307 104138.9868 0 110126.2312 77607.93 0 0 84974.53737 0 363478.4447 341041.9379 0 0 0 0 537922.299 0 360924.0134 0 0 58423.07359 0 83713.1634 0 68608.63322 0 40169.30539 223813.5448 132115.3837 281757.415 92122.38123 62983.4571 34361.03895 75150.94844 0 52110.25408 47937.42582 211164.2813 0 0 224578.2493 0 219570.4054 87705.71378 0 59409.96139 108523.7309 122907.4308 179291.377 0 76714.38796 311415.9388 106251.2734 0 374963.4698 0 0 40659.37435 104462.2756 348079.1441 0 0 0 0 0 0 0 0 0 0 0 168572.174 75009.8091 51957.17584 129357.5852 157638.5905 204243.4031 95776.94055 190391.4546 212434.6541 130569.3553 155070.4922 54070.01727 119530.557 0 0 0 98745.88968 129960.098 59224.19929 0 121395.8736 128516.99 224249.3001 78993.36276 70969.60125 164247.5711 117814.07 191614.2408 122297.8442 70444.87558 198249.5251 91762.5868 0 0 0 0 0 188712.7371 250.0916_19.7 C06470 Muramic acid;3-O-alpha-Carboxyethyl-D-glucosamine;2-Amino-3-O-(R)-1-carboxyethyl-2-deoxy-D-glucopyranose M-H Unique InChIKey=MSFSPUZXLOGKHJ-LEISLEKSSA-N 250.0916 19.7 3 250.1201_186.6 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1704664.815 2649063.434 1743657.376 1710148.744 0 1701748.085 1760447.585 1902986.179 1742581.443 1690215.339 1642063.665 1795369.716 1758145.309 1715944.174 1824235.766 1818277.536 1734820.02 1753675.355 1849529.613 0 0 1716050.571 1623674.938 0 1690956.272 1691146.846 1690410.186 1778954.247 1723943.174 2667182.964 1843293.64 0 2481617.697 0 0 0 0 1851791.296 0 3642377.734 0 4486035.099 0 250.1201_186.6 C11707;C18830;C19785 Pronethalol;Pronetalol;Ethyl 3-(N-butylacetamido)propionate;Ethyl butylacetylaminopropionate;Streptothricin F;Racemomycin A M+Na-2H;M+Cl;M-2H Multiple NA;NA;NA 250.1201 186.6 4;4;4 250.1436_210.7 8120761.862 5663314.597 5258314.605 5275314.062 1459620.094 1457308.885 1766891.808 1409374.052 982662.2653 1157234.018 1122042.17 1747812.208 1554659.774 1280531.102 1337875.624 1167915.934 1335672.319 1685931.374 1363985.582 1776650.276 1473375.085 1129797.881 1262251.788 1823258.657 1295309.27 1221131.507 1464595.379 1719431.642 1172279.22 5000302.269 1333669.834 1222280.299 1639386.481 1188926.628 1659886.54 9333434.282 1519790.547 1440124.412 1679036.712 2108112.842 1716787.73 1643946.228 1549970.87 1562865.084 1404416.752 1461394.782 6389339.659 6599937.333 5949381.882 6503387.782 7275073.621 7722512.181 2253785.809 2591583.195 1888660.178 1964427.472 1956225.435 1789239.68 1980588.469 1886332.744 1680671.762 1115061.402 1138213.014 1532917.522 1422661.531 1391961.1 2407304.199 1366010.153 1388689.469 1870826.152 1713820.769 1565540.789 1956064.704 2457972.104 1428501.296 1573471.245 1593714.654 1543082.378 1782943.851 1098114.564 1406713.522 1193053.594 1369151.14 1699548.56 1394879.596 1135514.236 1427657.259 1350114.798 1227990.042 1355296.198 1390463.054 1808079.265 1297899.36 1584096.521 8537316.71 8058199.476 6833189.389 6785357.678 7922671.186 8257540.492 1051031.709 1377212.288 1099003.474 1112008.749 1661205.556 2003366.648 1433159.634 1544443.248 1204783.423 1609742.092 1206650.393 987027.303 1426734.313 1371537.346 2309124.884 1000603.796 2752811.142 1780706.117 1642759.696 1688501.347 1148856.665 1498091.831 1920607.556 2181283.407 1462294.36 1614723.6 1106493.258 1352441.419 1866991.075 1652022.708 841385.6523 1614338.116 1776783.814 1524173.346 2071993.361 1674659.833 3128521.631 1883221.277 1862412.136 1919137.022 2153206.573 2218851.039 7370447.451 7727645.058 6560347.446 5241995.564 5956151.846 5491884.233 1076497.395 1057371.887 1268673.798 1068703.639 740931.8579 809624.1029 812150.9409 966723.6155 4995101.654 5781999.655 2449938.193 1027547.092 2049294.631 1031952.272 1246257.412 2366215.587 1715866.048 2459472.061 1312747.672 1119698.944 1193406.451 1600853.783 1598379.273 1920195.411 1491749.069 1990248.168 1857758.859 1417592.393 1581250.675 1573773.303 1323263.964 1497655.107 1495800.963 1407822.296 1662653.03 1450695.06 1758681.947 1196740.583 1262860.619 6650031.418 6802919.635 5663324.474 9380381.494 250.1436_210.7 C18912 Furmecyclox M-H Unique NA 250.1436 210.7 2 250.1879_195.2 2650022.748 3496169.024 2850281.87 2704272.081 0 0 0 0 274856.9775 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226181.6784 0 0 0 0 0 0 0 0 0 0 229754.4635 0 0 2749136.357 2661571.428 3000739.715 2413943.895 3092126.877 3143249.286 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 2588112.359 2947447.013 2272326.357 2464088.014 2884809.71 2819737.539 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 0 0 0 0 0 0 0 2632968.997 2882004.562 2495284.492 2611771.829 2482245.413 2565985.916 0 0 0 0 1076158.282 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 0 0 0 2750416.061 2921865.854 2821338.266 3021257.538 250.1879_195.2 C16503 Methyl farnesoate;Methyl (2E6E)-farnesoate M_[-0] Unique NA 250.1879 195.2 2 250.7993_30.4 0 0 0 0 288760.2708 4194428.169 1054762.701 1744207.681 1042655.336 1574541.604 1242720.945 1035416.554 1502966.471 1477400.333 1118959.974 1689830.938 1142737.781 1286340.472 1238676.36 1182985.912 1477598.059 1184638.935 1135865.965 761904.1163 736875.4409 1524561.333 1355953.845 1432457.047 1255580.675 817508.6867 1224207.593 1506782.331 1493570.716 989355.6136 1257411.735 880225.5281 1362433.56 849128.5079 1056567.789 909573.5948 919117.6441 1218628.955 1807698.251 2100124.101 3329373.604 1442435.088 0 0 0 0 0 0 2146956.278 1181341.904 1468015.135 1321873.158 1673572.418 929707.4326 859790.915 1189786.574 2290864.94 1420443.593 628664.0356 720758.6136 1119980.129 1066322.747 838566.7038 1606052.844 876863.2703 1437136.117 1837804.013 1328436.087 1665084.047 581155.9085 1736660.519 1389225.488 1509240.935 688089.8556 1078527.941 1022069.141 1826560.554 1687431.323 1330486.715 1241272.742 1020005.699 3971085.806 993559.4675 1438085.695 1154812.215 875333.4317 1936344.22 756035.9174 1900202.11 664963.5319 0 0 0 0 0 0 479219.908 1228734.292 663650.025 960992.9708 588418.3253 691708.5235 1688124.463 1303030.263 1437344.154 1894744.273 1000644.445 1413357.96 858874.2814 1741716.153 695656.6033 1005832.304 899333.741 829126.6143 969569.0207 495615.4009 4340325.075 530682.5416 746858.1196 908822.2939 3609598.117 1787404.293 1277727.572 1597636.403 1594295.369 2761632.299 1393041.132 1571075.634 970648.6809 1579645.702 1944362.898 779794.0926 1127199.774 1667544.055 2251952.763 1619447.09 1615236.837 2614569.055 0 0 0 0 0 0 2126567.68 1499914.183 1307593.12 938567.9475 2879475.182 1177422.225 2266255.081 1089927.819 1508260.776 1353475.695 1343728.491 747154.3335 2253970.465 1259545.695 2000784.091 904440.4855 0 495040.9621 462152.864 0 559687.8942 2028730.077 1225219.3 1676359.328 793674.8959 987073.538 3523718.413 1878683.329 1067781.592 334306.988 1969393.512 802454.8899 686024.4059 1076705.066 3906750.228 974127.2462 1020719.145 2304156.895 682278.3182 0 0 0 0 250.7993_30.4 - - - - - 250.7993 30.4 4 250.8333_39.3 13781658.6 6952329.72 3448993.519 3974205.765 18800628.74 19584671.64 14376615.45 14748217.64 16627377.08 20488071.27 19324063.19 14944497.91 13874931.23 17728714.09 14030527.68 16550997.26 12560192.15 13105447.75 16700634.29 13666251.33 15106836.18 23044737.09 8804006.57 16649066.37 19230160.89 20027032.99 14441365.67 13441589.73 16580366.92 16264756.63 15026714.76 17652096.53 15698837.97 18266557.39 17523852.52 14425040.37 14610627.4 16977287.08 7275700.291 15218344.25 14572381.64 13300248.91 19439321.12 13525682.48 17624689.7 17262468.71 4175740.01 3067492.407 6515423.404 6020207.748 2308939.825 2902497.292 10892054.48 11532337.69 18634413.1 13201611.83 15726772.87 15821596.8 15789773.19 14233043.03 15437754.81 16577328.56 24542679.96 16261660.01 18070081.65 13324437.81 14925519.65 16985865.53 14383082.13 15633636 15365898.68 17267045.87 10493407.06 11309191.63 15941100.85 21407113.42 16462800.58 13072145.19 16031606.43 12955132.78 16153527.09 17266935.51 16224388.4 19411363.82 16911377.7 14889020.94 14957688.77 17736396.49 15813351.76 18945891.72 15109745.99 14763850.99 17479555.98 16554278.5 2299539.457 3531506.083 5335634.257 6874096.267 5211520.139 4611989.367 11003816.92 11648364.79 19186694.94 16679499.37 15959801.56 18345181.25 16049145.42 18494866.29 18237493.94 15355615.72 16151674.75 12196869.78 19290777.34 15176867.52 12743129.1 14377895.04 14736155.39 17129971.59 16510869.57 18355569.32 9884486.012 9841905.366 16146441.65 16113301.46 13251871.49 5226811.913 15848108.21 18426425.89 22004158.34 6906273.068 18605206.01 13969840.46 16438802.47 13927808.18 19398473.28 16467513.7 15350837.84 15240231.07 21403638.26 17543288.56 15620316.96 14866436.69 4060129.238 4495359.259 6470216.373 8159565.407 5704968.523 5429758.252 10298745.2 11234837.14 20288644.29 12292712.74 13339692.46 13766015.88 17349978.27 17816890.77 16272466.21 14912678.08 12857073.55 15113516.52 24060012.54 22370976.07 22321048.21 18315545.78 21806098.95 16250797.72 14443237.48 10474680.26 11114602.82 15418499.31 11920540.3 13812960.97 8187046.871 14556961.5 16934095.62 17362921.26 14816915.31 8090444.134 18638546.5 12226224.28 16093049.31 11892595.54 16596749.3 17549761.69 18644573.88 14206186.9 15271085.22 5230120.066 5113192.183 8640071.685 17116250.93 250.8333_39.3 - - - - - 250.8333 39.3 4 250.8336_207.1 0 0 0 0 0 0 109572.6276 276593.7226 377155.6605 681294.8935 700914.6677 599861.6325 525094.2481 660736.5675 456922.4523 764299.7578 505784.5681 434067.8214 607953.9424 519468.4504 573889.9808 1021142.736 429298.5728 466686.9738 813346.7815 922878.9404 385828.191 463782.1952 681963.5485 0 465078.1592 647208.651 728247.2884 703652.6846 618431.4508 266217.971 513404.1566 652209.207 405091.9312 468822.4891 570244.881 824208.1177 974367.8985 754819.6041 674428.2596 662163.6899 0 0 0 0 0 0 0 0 0 81711.24155 251379.4982 462599.0836 450662.9188 422968.9188 498364.2764 576765.7232 618060.8172 447519.3765 424033.1865 389774.8124 305531.2155 565608.5911 626550.3281 670051.4237 514170.5776 663520.8169 411957.1851 373300.3148 673151.6643 804597.2592 720486.7454 568222.5818 715115.3521 767530.2354 759286.6304 850103.7385 685738.546 881066.4186 507097.7067 823756.063 545028.3802 632435.7798 356285.1422 878172.3575 307724.9019 506818.0335 651420.5824 638827.3445 0 0 0 0 0 0 0 0 0 291704.923 221308.2674 374131.3474 404414.8359 452489.8738 603073.7193 457793.9324 549650.1405 535079.1031 880695.1975 561400.1162 530056.1719 376022.2862 608545.9208 643768.269 477776.2307 676094.3805 321051.1713 364327.0236 655535.5928 490227.2461 638525.5957 773388.9835 607009.9501 622737.0802 1000653.042 782158.6512 729874.2618 619645.5666 706446.8163 558129.7842 945898.5551 389619.6081 520188.6833 404500.2417 651302.6657 484107.8285 451196.3311 418056.1951 0 0 0 109024.019 0 0 0 0 0 0 233154.8822 153012.9282 514479.3586 573219.5786 174161.9502 120185.207 520893.1861 663289.8259 657129.382 969283.61 966197.7921 732809.1439 724071.8876 784512.8217 596518.3318 530160.4886 420799.067 610902.1021 598697.6095 433068.0246 357029.2281 469319.3339 598446.912 676528.8934 562098.4575 206964.8255 869787.8074 503919.6209 562795.4861 465827.9232 493405.0983 607896.8656 738895.7216 541632.1386 542029.6732 106804.003 110434.1926 0 0 250.8336_207.1 - - - - - 250.8336 207.1 4 250.8785_19.7 182820.2684 236032.3094 764387.6094 0 87212.2338 511077.8985 69456.71555 162396.0137 76645.21805 94780.38154 107998.8161 675173.6639 45624.80041 75388.10819 118337.6545 162735.7797 195536.2493 156295.5917 153402.3365 128017.9371 155395.8094 93227.65329 157211.716 77967.93959 619488.1361 39743.89705 57692.95754 156786.8256 103436.4879 52059.37847 82634.17335 61285.98925 111087.4429 135293.0275 95818.70453 453578.9032 97159.96319 78074.28415 75487.37938 64126.55997 90742.94662 72120.93965 152392.7949 119136.4583 105532.1588 587327.4412 0 0 0 908587.869 357119.1033 169255.7342 149413.992 146596.2246 220401.7869 400805.0882 322099.0991 232181.1667 118633.8761 167387.5182 227183.6669 106047.0247 160550.0418 322392.9659 265608.7308 170820.3761 124088.502 209650.4996 53316.91536 38177.04129 61730.5059 93665.79168 48419.13609 598407.0957 0 183813.1696 86276.76361 79563.71732 68875.08625 607559.3243 125172.1908 24416.48776 75782.27874 64826.25539 155816.4043 229696.0953 35004.5158 0 94276.46974 95671.67497 136616.2271 264679.4765 79933.4776 79641.37581 130284.4134 0 568889.8127 417858.0465 282862.1763 176190.3409 104199.9759 87927.44555 172311.6789 127599.2367 152219.8882 112025.7726 88915.91179 173609.7359 147374.1212 0 202564.3642 267392.2992 107420.8308 245584.592 73501.92492 188067.4446 320538.3073 271038.9145 113756.9053 130247.7293 115354.6038 85731.63422 103233.1635 146925.244 378746.6204 208834.5994 73911.59121 157369.9788 162245.5929 240647.5279 126719.9173 154474.2233 76768.72098 75707.10005 67283.1906 89818.34811 108386.1802 90779.30818 121075.8862 237109.7669 1095845.226 81249.88498 180693.7439 104250.8916 195763.9037 0 946111.394 0 119597.5864 94925.60302 128344.0975 82908.42454 90818.75129 86673.55733 99085.23757 101201.7787 95712.61474 138651.6854 167214.9076 105822.0181 105957.9587 122887.6738 110992.2444 128476.5525 116620.8347 105711.7219 156918.0257 87037.06163 98058.71137 105554.1204 150809.6595 126230.0461 112783.3745 135877.1018 131930.5903 604804.7523 138331.5028 120438.1278 85637.69454 112717.6449 155364.6673 106506.9498 97218.16991 99334.08864 292664.7252 584149.9895 99272.21821 1432147.773 0 0 134792.8133 250.8785_19.7 C06596 gamma-Pentachlorocyclohexene M-H Unique NA 250.8785 19.7 3 250.9052_149.7 1013705.167 706091.6486 369243.808 410233.2209 338916.34 358010.8697 223482.0153 382109.8047 150773.1717 226615.1521 304368.1395 273013.6828 327789.9635 134914.1225 312623.1214 190811.5213 207625.63 312735.4552 380231.2102 85505.88891 516895.9613 256370.0728 140861.5989 268463.497 288330.5993 263626.0385 310881.7252 142443.1526 166381.801 246165.4553 348193.8705 183284.7112 303333.6027 207133.6701 391661.7317 262317.1053 357597.943 322958.7211 437958.8067 409163.6076 463088.7264 402114.5492 227742.7084 431720.9495 366308.9204 346912.0217 423354.0778 513775.7007 836167.1108 563464.738 392596.7935 454012.8794 341678.8407 430705.2914 263396.8669 559499.9973 410211.0088 332331.7205 367565.644 439740.5734 243023.8547 456082.9279 344793.8432 431615.6649 0 302939.9055 582478.2114 539009.095 348927.602 263267.9907 408133.3545 420415.4731 418531.3444 65426.2456 367989.0342 357987.6029 528395.1845 250345.2937 375936.6851 227774.2019 268152.6121 439768.4614 361627.1951 441810.6219 487573.947 402286.1753 347573.3449 0 0 400016.0517 246742.2516 447610.6873 387888.5847 438562.3064 303882.6036 331994.952 930887.5664 592728.4684 427281.4334 384915.0895 265167.7534 212588.6385 333430.1486 242650.4823 400898.6819 301809.0618 421538.7325 519906.9549 372186.2592 199378.5158 140569.2789 217130.4519 402250.6267 440687.6782 142944.3754 101588.5652 301711.7218 337236.1435 298100.7674 56739.69025 275646.9477 358969.2866 37772.44593 471860.6404 390715.8339 216670.4301 306131.3193 343103.2233 355461.8011 514469.6133 129430.696 162347.4867 216382.7363 563328.1762 264828.8659 326296.9275 243026.8638 268605.2983 326315.3139 511098.7644 471319.1415 208271.7887 567530.7416 811755.0575 798221.9101 565479.9909 451247.3934 575996.6241 339282.4771 269047.2628 340474.1775 302154.7997 463688.5395 279735.0108 434827.4184 181662.5473 149448.8445 370260.5858 241179.4993 258263.7469 285850.5443 314103.7268 304118.277 115041.3988 369538.336 254323.8825 303166.7005 395634.3929 394704.8806 196208.2406 336784.9997 271158.8518 290613.121 364081.4418 306272.586 297518.2705 187957.6457 164613.9779 215655.4681 219445.8125 253859.8305 234975.9438 376678.2108 265663.6974 222717.1793 211910.895 399321.2235 650508.5337 639037.5073 1350655.667 366320.7214 250.9052_149.7 - - - - - 250.9052 149.7 4 250.9093_149 1633844.227 1027068.497 848932.1263 927070.796 3722227.743 1001502.753 2945484.706 2220344.782 2770365.14 3063554.753 3123073.04 2985057.573 3390660.483 2975148.813 2175040.671 2218059.514 2112957.757 1335594.927 1479614.973 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257646.5051 363479.7729 221129.0379 186667.048 122622.4081 635668.655 114560.8737 153168.0514 157874.3651 78241.73544 175267.0373 449415.3951 128410.4149 280510.8996 133167.3342 118073.8645 0 316776.0834 123027.6244 182313.4845 357066.639 1612805.141 2006605.052 1711365.726 1885780.725 1561187.929 1678256.382 115156.6306 152091.4954 278239.3893 164159.4186 379004.0705 141479.8725 120580.4221 0 86048.64328 491644.719 139313.6129 335674.7205 779331.0627 90335.77221 136020.9122 308020.608 108089.9536 168005.2917 118406.3665 106742.4514 112081.526 185754.7955 117153.4563 217778.5017 232839.7577 477898.7416 0 214119.5603 607086.398 514935.1282 385577.3448 156314.5236 267450.3632 125134.1756 457087.1266 509907.3754 110248.2439 257297.1474 0 168102.8288 188256.8045 137103.349 1421332.172 1491752.587 2250626.728 1947464.462 1837850.464 1924579.696 112656.9873 455859.6041 1275742.95 501366.3413 219137.8394 66562.28639 188428.0415 115838.3175 128901.8132 297924.6834 102809.8512 138759.4434 157376.5212 136610.671 646441.7355 124713.9389 215569.2631 269233.295 0 236518.9813 95672.69872 135501.2553 114513.6993 140634.7787 138577.0535 0 155532.5203 192951.135 145705.0421 139655.726 0 75650.44973 348407.9763 126989.527 106008.1788 167553.4077 121912.7602 131377.5278 153838.5404 1232314.926 1284486.435 1439867.305 1146992.196 250.9811_19.4 C17102 Cartilagineal M-H Unique NA 250.9811 19.4 3 251.0383_27.9 1615468.763 974433.7375 2183928.28 1928166.893 273101.8423 212517.3146 134393.9087 0 761117.2152 75175.75497 168124.3935 180663.3467 89211.80168 273941.2184 626698.677 811108.599 0 472340.3678 0 73599.25605 90451.57631 177441.2436 71642.58455 97473.34521 369524.0971 246137.6804 0 938401.6167 71489.76641 0 101712.925 384895.4298 0 15298.94757 0 84996.38065 88385.53496 40288.64662 0 55813.73383 65948.98509 636869.3237 178554.2317 50265.08688 128138.8524 189489.7181 1872701.398 2030829.222 1356108.658 723581.3593 1479657.391 1377503.317 649149.165 0 138767.214 0 0 174172.6846 320660.1395 277857.3559 0 126147.5333 0 173389.5972 184122.1407 112156.1425 0 249398.1676 411078.9969 0 0 99582.36817 0 0 216500.0814 0 0 0 0 0 190596.8617 0 398822.7421 0 0 0 0 0 0 0 0 2086087.222 91898.77752 2218786.294 1338427.754 1301432.772 853479.2463 639275.5435 1441139.065 1557801.092 0 1293959.514 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 204999.1081 0 0 1513214.798 1548606.477 545295.7796 722276.9726 1543038.781 1678469.371 0 282556.0763 359761.531 84525.76688 0 110868.1917 133759.5863 95271.35057 179683.7147 0 572632.2747 221917.7835 0 139299.5255 0 115510.9046 195573.2802 73482.26251 0 0 154452.4301 0 0 0 80841.94288 1055625.978 396607.0458 108914.213 2044792.655 258157.9304 87727.02865 146354.3568 0 911642.4665 0 77520.81999 719367.7424 186766.0863 380518.116 1600935.857 1495419.969 735484.559 1386746.468 251.0383_27.9 C10963;C11800 Terbacil;Thiaburimamide M+Cl;M+Na-2H Multiple NA;NA 251.0383 27.9 4;4 251.0506_20 0 0 0 0 0 0 0 0 3144092.792 26635.80516 99184.54716 449769.899 3882127.295 0 262326.0511 133066.0345 0 0 0 0 342934.036 178496.3304 0 0 0 753473.872 1653747.644 0 0 0 40823.34617 0 975863.9323 763369.3724 0 169571.0368 15639.56474 116103.4789 0 167691.1554 0 608412.9102 38769.30784 256533.2166 0 0 0 0 0 0 0 0 0 0 179087.0651 97327.71281 74215.48226 0 395276.4387 627915.5808 0 82379.21497 0 0 159566.3766 0 0 370157.8811 420369.9796 144762.1408 2234512.884 138051.0355 0 0 0 468261.6545 330453.8437 93330.34679 87508.71867 170799.3615 223764.3918 121946.4953 165182.3131 259593.6444 134791.6576 4241292.085 158969.3151 91533.60289 0 0 0 104703.4243 0 0 0 0 0 0 0 0 0 0 174963.5092 1995824.653 347782.4585 0 0 121220.8575 101552.9882 5457594.428 691020.3821 111113.6049 165901.7902 104212.0986 106484.6998 119774.3648 161355.9455 0 102322.6884 148783.2117 0 0 0 142501.6615 634193.5776 338672.787 117902.9368 225587.7565 219127.6692 709851.5463 162519.0053 189777.8037 375734.4259 128974.1611 607250.3232 105723.0273 0 120329.6707 0 0 0 926385.8509 0 0 0 0 0 0 0 0 1904026.097 0 0 773601.165 523593.602 0 197127.6999 0 0 1203772.989 438640.5432 1134165.136 1788464.692 0 0 200710.2344 0 0 0 142524.0911 298419.5387 0 0 151104.7838 301236.1318 181539.2298 493214.843 0 1093609.81 0 200636.9619 305890.398 482202.4818 513481.0265 2571562.078 0 0 0 0 0 0 251.0506_20 C17242 S-(4-Methylthiobutylthiohydroximoyl)-L-cysteine M-H Unique NA 251.0506 20 3 251.0812_61.2 0 0 0 0 0 0 0 0 23515689.84 0 0 0 0 0 0 0 0 0 0 0 0 258524578 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108641853.5 0 0 0 0 0 0 0 0 0 0 0 0 0 15581678.84 15731221.42 0 0 0 0 0 0 0 0 0 0 0 12230637.95 0 0 0 0 0 0 15283735.44 15139464.27 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15053381.08 14957150.81 0 0 0 0 0 0 16390124.66 16421316.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16428498.41 16355193.45 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16113064.25 16011890.21 0 0 0 0 0 0 1301526.486 1131789.793 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1140381.119 1238692.475 0 0 155741081.4 0 0 0 0 0 0 0 0 0 0 0 0 0 800187.5329 962412.1059 0 0 0 8424406.808 251.0812_61.2 C07443;C07492;C07496;C16601;C16602 Phenytoin;Oxcarbazepine;Carbamazepine-1011-epoxide;Carbamazepine epoxide;2-Hydroxycarbamazepine;3-Hydroxycarbamazepine M-H;M-H;M-H;M-H;M-H Multiple InChIKey=CXOFVDLJLONNDW-UHFFFAOYSA-N;InChIKey=CTRLABGOLIVAIY-UHFFFAOYSA-N;InChIKey=ZRWWEEVEIOGMMT-UHFFFAOYNA-N;InChIKey=VPZIYMMSJFWLSP-UHFFFAOYSA-N;InChIKey=QQCFBZCATDIWTH-UHFFFAOYSA-N 251.0812 61.2 2;2;2;2;2 251.1272_66.5 3243285.873 690576.7405 1711224.21 2302206.458 0 331161.6551 0 0 0 0 0 0 0 0 0 0 30033.1496 0 27001.75295 0 0 0 0 0 0 92548.16364 0 88005.67047 0 0 0 8039.247144 0 0 0 39799.43038 0 0 0 0 136714.2459 0 0 0 0 0 2181089.214 2611875.914 866196.403 841132.3922 1640676.163 2756033.125 0 0 0 0 400420.2126 0 0 506356.357 0 0 0 0 0 0 0 0 0 0 41468.09205 0 0 128973.8448 0 0 0 0 159014.4414 0 29390.49297 178652.5244 0 0 0 1478431.192 0 0 0 0 0 848401.14 0 0 1219968.791 1379662.783 1192116.215 458729.3585 1879398.553 2414450.92 0 0 0 0 0 0 29842.05389 0 0 0 0 0 609348.1616 0 0 0 0 0 0 0 0 702359.6855 0 0 0 1860866.855 0 0 0 124655.0762 0 0 0 0 0 0 0 0 2307.530537 0 0 0 1664222.834 2408737.063 1115943.921 451473.9252 841315.9974 868985.3495 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 64502.7151 0 0 176927.7901 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1340488.952 2492213.32 341156.1216 3056222.637 251.1272_66.5 C03634;C10001;C15537;C20152 Phorbol 1213-dibutanoate;Phorbol-1213-dibutyrate;Ceanothine B;Taxuyunnanin C;Taxusin;Taxa-4(20)11-diene-5alpha9alpha10beta13alpha-tetrayl tetraacetate M-2H;M-2H;M-2H;M-2H Multiple NA;NA;NA;NA 251.1272 66.5 4;4;4;4 251.1467_210 1175011.746 919549.1172 807791.0026 594593.4458 178786.9485 230998.8879 254355.9013 243941.6017 165368.334 178170.3712 165519.5966 267055.1363 230151.5352 216645.4095 197548.4493 173253.749 193073.8526 243606.8479 216298.1877 254517.0442 169201.1821 175553.2697 206819.9283 284876.833 176697.2665 178310.5772 228584.5677 231696.8601 187297.645 685006.8335 199362.4241 183237.0797 201713.6986 190440.284 198525.8926 1320440.959 200567.5846 227046.7706 241673.8391 256200.4579 215561.6354 263979.5422 247660.8263 255693.74 222429.8507 214249.2031 753052.8839 669539.2344 708014.9784 785426.3397 1065320.07 1000323.542 347035.1682 313979.7546 278613.1046 253666.8164 284917.5719 246422.3602 265034.0533 281847.1139 252621.8105 183084.1558 309570.7593 287478.439 202550.1885 198563.8439 252935.1401 170869.896 182744.5719 191369.3139 225562.6993 238178.5203 300564.2544 313453.8084 173948.962 204285.5526 204459.4333 245067.4679 197468.9118 165177.4544 219191.9508 190987.9814 177346.5224 264933.7706 206179.7334 168486.3528 164507.7554 204277.8054 171039.9031 157422.116 209936.676 246872.5564 191298.7286 197790.419 1042521.467 1179676.341 779301.7786 715429.0207 946437.7996 1169721.469 102087.306 193292.7305 152063.3172 142895.9189 172406.069 363515.2274 208326.3934 112643.3984 216371.4805 236884.5689 205351.0749 144653.4104 247946.8954 237357.3724 370041.082 122704.9311 335508.9212 237496.401 198531.2438 236819.8304 163357.0042 185105.9615 224698.3394 220613.9759 193945.4221 284935.4053 143424.9705 198003.7841 240078.5126 240418.1244 129595.8685 286242.911 250722.1613 168719.6881 257405.0863 284873.8506 414775.3961 273213.4889 279863.5141 284493.3792 351496.6812 339594.8766 1094126.517 978654.7626 814140.9291 649316.2306 774406.0008 719358.2737 121192.6245 127716.0427 195655.6548 178417.0651 144980.1774 158099.6157 92296.38275 117350.7722 739657.2365 985322.3483 308524.0994 102274.779 267832.0602 153940.8022 142496.9224 402036.7342 240332.3973 355581.5804 201265.4986 151802.0702 139688.6393 261699.8858 237749.6508 211068.4402 209799.587 302578.1355 262808.4098 208556.615 263876.2632 230615.5024 208405.0248 233586.1315 177515.9272 194662.7561 183782.5497 240727.6745 229945.9513 123608.9916 145951.9005 803061.9167 855013.3058 641122.6319 1192575.323 251.1467_210 C18912 Furmecyclox M_[-0] Unique NA 251.1467 210 2 251.1639_209.8 3824455.123 2000252.367 1235940.106 1179258.306 1899265.968 1770499.795 1789489.648 1840043.799 1549438 1998697.434 1877929.067 1918189.637 1901089.561 1818794.01 1640605.877 1617512.875 1715998.145 1911755.134 1929680.548 1825054.812 1791034.378 1826572.598 1713152.492 2015460.049 1519730.256 1546794.301 1746334.769 1893235.633 1611315.641 2225432.484 1764962.832 2024640.274 1733477.797 1962048.735 2049458.77 3559466.738 1975762.698 1819049.59 1833273.406 1858518.044 1933865.316 1848301.633 1995626.808 1846306.694 1418825.214 1495066.887 1447475.845 1447808.073 1813740.478 1683888.626 1312203.896 1393810.048 1739091.331 1743579.531 1827925.266 1797945.986 1715406.223 1748161.199 1959098.116 1815781.245 1983061.148 1398953.936 692080.974 2494973.018 2621695.196 2195449.995 3723115.555 2234259.102 2100063.081 1948039.236 2753378.929 1935729.168 1279502.38 1294257.113 2589537.136 2102946.405 1683689.3 1798577.952 1573956.927 1990274.769 1592814.308 1826408.547 2196850.234 1939268.18 1896570.267 2024838.196 1913714.434 2193231.209 1764526.826 2093751.206 1967744.195 2152420.697 1381086.813 1348237.662 1401279.289 1256802.574 1561072.249 2117950.866 1538122.662 1197278.737 1537303.665 1595566.999 2099080.724 2218372.182 2016753.604 2117230.515 2272511.38 2403205.738 2803682.849 1667984.125 1557492.473 1489565.59 1583068.488 1773558.069 1631070.296 1537942.659 1843953.128 1939719.114 1904063.949 1890839.664 1118876.766 1161087.293 2135292.169 2057843.434 2386655.296 1872416.648 2137056.604 2149870.375 2225036.36 1708152.245 2043506.248 1951408.12 2426663.752 2704788.338 2463976.91 2131501.598 2894742.995 1961014.041 2662477.81 2269042.509 1381521.436 1262680.493 859773.8505 745033.6536 1096055.034 1333074.032 1359499.709 983007.9415 1667820.327 1719064.082 1889016.756 2058097.949 1520264.046 1838716.228 1914099.817 1619137.444 2108627.108 2358895.226 2097839.78 1592597.45 1952107.296 1617186.417 1673449.08 1737440.756 2743521.136 1957074.068 3086313.085 1222835.028 1188993.152 1802503.847 1310746.993 1596405.277 1485809.933 2181591.882 1847928.959 2697097.312 1667243.963 2004610.441 1948269.813 2405983.423 2248009.069 2757273.987 2429383.31 2110575.744 2124571.098 1142752.521 1361866.866 1371652.613 1527851.479 1677794.528 2181551.226 251.1639_209.8 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 251.1639 209.8 3;3;3;3;3;3 251.164_87 264912.9211 179088.0371 204377.7684 234192.8687 165950.6317 84248.0466 187239.1241 158774.9775 179064.7463 185433.9128 145036.0088 163716.8 183071.8078 139953.051 170206.9397 234430.2958 182227.9506 151766.5305 146276.3312 179379.8674 168880.4066 193670.3415 215461.1506 213346.5539 179043.5412 131815.8689 161131.5205 157346.5906 145979.6341 87295.49221 212652.6965 153070.6418 186131.7679 112122.4491 150660.9124 3242447 181901.7055 183967.8087 140250.0957 180140.9901 146739.8878 108555.3057 166847.3277 146719.5517 145844.4084 164722.4762 201490.6643 247979.4618 215014.4538 0 584208.8977 144845.0492 554001.802 339075.4527 0 411935.9643 330965.9964 580526.1574 474532.964 274177.0398 63432.40972 362769.4653 0 550497.568 715361.8919 346482.8641 0 376955.3232 474444.9089 0 359994.2319 307539.7431 346551.1518 216983.1495 144915.7329 0 436430.2601 324350.4819 294629.1868 470335.0714 514908.9274 278415.6654 379853.9537 287160.0769 0 327064.0169 189854.9876 175790.1306 583329.5446 655344.248 481530.6497 0 406088.9852 0 63329.97827 747863.2126 0 0 53548.7737 39740.59155 530730.4918 267507.419 612123.1069 103682.0199 355329.2916 0 599135.4756 0 292707.9849 375992.6938 306435.3187 0 270737.7348 0 0 498757.3642 569908.1768 274193.0987 620139.1651 241304.6949 304337.4838 392122.5523 458780.2454 148771.8948 314298.1269 183736.413 386039.0121 654144.9661 528809.4373 136697.1264 597180.0304 360185.0222 440244.2421 318104.6384 408300.6785 0 434721.8139 308303.2786 0 339645.9093 464556.6824 194834.3638 0 18879.89514 0 0 377421.5035 465372.1757 497948.2436 387536.0664 415155.7206 155052.7243 66074.65026 203944.0061 491197.9537 117110.1276 660530.2078 830981.6715 0 311932.3364 0 199435.1555 725315.1124 0 0 0 0 209264.631 588183.239 343410.3346 245384.3595 83148.48657 162179.3054 484058.6886 1107149.826 147204.9687 261933.3209 202106.6419 155711.6869 142481.6986 393505.9899 764236.791 193813.1353 590811.8415 585104.6574 0 568936.2152 338067.9658 230657.0583 14454.50215 469547.015 251.164_87 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 251.164 87 3;3;3;3;3;3 251.2003_211.7 36331745.36 35058657.13 32654694.7 33304549.7 464005.8217 524472.3797 796072.1729 390842.6553 947061.3464 291878.9516 329748.7302 380167.5016 523912.2109 308847.329 326891.4288 311863.2623 505984.6064 401559.1193 309971.2468 401995.9078 398492.7873 362656.3057 595100.4657 1118365.038 507060.8796 489949.8437 381587.7525 391245.2938 289185.2392 365050.6555 398163.6813 542611.7688 823657.8695 476807.3585 605893.7671 404553.0205 741227.6826 426654.3506 362729.5628 350565.0321 372841.5183 424938.3174 335002.8601 1301978.673 687039.7519 711817.4441 39448293.17 37435838.87 36066024.58 26764120.04 40739953.26 41154266.05 1295085.143 1263035.433 1281086.324 918517.4495 1432189.603 879966.5504 930302.8371 910180.1428 1012278.005 1162078.883 1659475.72 1050201.849 816294.8974 835328.5345 2777775.772 1999670.268 875015.3398 847517.9039 873534.5534 842493.5369 1233314.475 1226719.948 851042.745 857116.8883 852711.2874 985082.9245 801831.9136 830859.8678 933506.2224 1073104.486 888779.5539 1027440.119 866340.7208 915172.0759 1057595.69 1098734.452 860740.8328 749583.47 892408.5437 1066587.08 1171152.439 1123402.213 44213191.28 44928544.09 27586756.16 31984622.36 39853493.53 39562184.3 833071.781 880698.7775 1003705.614 1347438.488 1163703.322 866134.5942 1096706.971 804078.4533 808872.5485 1046144.901 733856.9298 738347.2938 730998.9607 737761.1311 832834.0784 1092677.954 899170.1441 842720.0359 849589.9819 1006686.269 943389.6441 871351.2718 848259.6141 1109959.956 1783283.249 759082.799 737126.8315 1693915.59 1227876.634 1076066.887 797174.4281 1232693.307 940988.7626 946217.7938 1051293.846 1210009.322 1015520.456 1152075.064 971467.5185 994382.8162 806715.3334 870729.7519 41548253.87 41052644.37 33302224.07 27955533.84 33087815.15 32951225.17 404165.46 459289.6444 393962.4361 332602.7465 1242322.165 524733.4587 417246.0604 333432.5925 411717.641 604469.604 1218884.038 346657.3309 383713.7416 242057.5502 601722.5613 1672227.707 359072.9533 670553.1317 385171.3165 537369.3369 438590.7862 121235.6095 241645.5424 251884.8436 247208.2958 405061.0587 306907.3218 63985.6331 221803.7382 1717857.249 392211.4029 180573.4809 104971.0178 237053.21 102698.8206 901936.658 927714.3547 186630.838 187394.2833 37652712.14 37300508.94 32740029.7 41145416.76 251.2003_211.7 C16795 Hydnocarpic acid M-H Unique NA 251.2003 211.7 2 251.8616_32.4 1277644.994 0 0 0 1029315.802 594949.3917 1359565.595 797968.2465 1762173.396 947113.4861 1171126.095 695968.8322 1436261.726 1117284.996 1031221.369 1363291.514 1445725.93 1031722.289 1296215.442 1050437.939 1580415.714 1344148.947 1214512.924 832744.9851 750545.1917 1428525.65 1259172.374 1312322.221 727431.4315 1392146.924 2424602.937 1257358.75 1792822.808 1427139.503 1492985.842 1169459.354 1360776.267 1268301.885 1383638.306 1151353.664 1088768.765 1346072.734 1374056.09 1079135.813 2400212.351 1349472.089 0 0 0 0 0 0 857394.3889 1037891.991 1223613.034 1132223.665 771063.8954 1692106.851 433580.4758 1696227.29 1846647.937 2030701.269 820830.3041 1309228.309 1620851.917 1700673.226 1113449.138 1908623.945 1297636.983 1022685.555 1268243.011 1360298.397 1389601.24 1031263.805 1796239.505 1087787.095 1277237.644 1549675.267 996790.8419 1815489.066 1808220.554 1143297.301 988054.0848 1543132.393 1662539.103 2049001.004 2023131.982 661950.1653 1263073.375 1748929.461 1421513.137 1005416.596 828064.8858 618789.4023 1069294.438 0 0 0 0 0 1059911.529 712624.1292 1007487.45 989341.8079 1543721.156 443086.1534 1140860.011 956512.7453 1239145.282 1682421.397 1500290.869 1448112.171 3059425.366 1034407.186 1563283.574 1390961.421 1182045.9 789823.1228 936886.9072 1995355.282 1006008.834 1062930.008 1250200.128 0 2176632.306 1516712.118 1268066.8 1242659.266 1162338.663 1884971.599 1533659.298 1396195.847 1748995.852 912650.1747 1608796.449 631618.1546 1459658.967 1906112.011 1103657.138 1441811.261 723975.5278 930583.2309 0 0 0 0 0 0 955446.9376 998302.9185 954369.5633 0 1683428.479 1101817.26 1970222.51 684764.1645 1241456.454 1386109.814 1108752.105 2116390.346 0 1482676.732 703347.0938 976211.5499 950405.7009 1796492.622 1005270.304 1002436.864 1013717.574 1284547.598 1794095.601 0 1027184.753 1177280.22 2389616.707 823014.53 1410192.411 1059086.517 1003919.894 1425668.045 0 1436389.56 1099243.32 1120053.597 2131922.173 1125600.161 1536597.538 0 0 0 0 251.8616_32.4 - - - - - 251.8616 32.4 4 251.8794_19.7 185616.1418 1659748.524 0 0 0 0 47103.33754 134925.6166 0 209115.518 0 0 234204.223 37136.67643 61263.53134 82678.91585 76506.32611 68674.24837 68247.51419 480567.3232 0 49846.84594 0 131279.569 0 0 0 57517.11144 52955.95269 0 44058.50959 0 60548.35365 61095.0276 86100.69739 0 0 57289.90515 0 46207.08424 35708.55155 44858.04053 59050.67789 59310.42913 0 0 0 0 0 279863.0523 0 0 630508.4395 0 57664.55413 137962.4152 143014.3432 64651.5349 48742.96112 45074.15751 96076.20991 33374.42253 59185.11003 99447.90606 0 0 0 0 0 0 22085.88076 0 0 0 0 63138.24702 32475.83214 495386.6537 46191.2287 0 41030.28051 0 0 0 45486.89241 744132.9919 19072.29931 159609.1934 0 0 33076.21386 79967.65571 0 0 0 0 129690.0978 174205.1559 0 0 64369.25978 1085493.457 410845.6245 27744.37119 498325.9347 81839.57402 78644.18545 235000.7012 0 0 0 86032.02327 1099231.23 74674.88365 0 100417.9308 96314.26697 37883.67031 36424.03741 59433.38031 0 0 38628.58029 68552.83048 170847.8818 0 0 78996.66371 0 0 37353.62113 84419.38343 0 0 0 0 0 0 534908.2062 0 0 0 0 0 117716.8891 167095.1232 0 0 26216.4624 0 57511.90076 0 7523.888585 17066.66085 335839.9514 0 0 0 73282.05571 74313.67064 39312.01062 28036.15736 0 30421.24894 79330.06197 0 63429.45144 0 287348.4359 0 66912.18772 40992.69553 48575.69348 404633.8841 42772.55876 0 0 786797.6265 0 0 0 0 0 0 0 0 0 0 0 0 126686.5071 251.8794_19.7 - - - - - 251.8794 19.7 4 251.9364_20.7 91031.3098 0 0 0 1185764.102 0 88662.51045 95919.82337 214540.6772 104063.2323 203173.7548 0 1279142.504 89410.03272 74398.23404 115020.4278 85323.69517 121299.9675 107489.4936 102715.224 139494.5538 0 127699.0403 99812.22826 0 0 105127.3937 103163.0321 133868.9198 87876.90685 116271.8224 94002.18192 0 115136.4348 114769.7258 94845.78901 118725.9522 126941.2924 89911.78941 90465.73163 93194.54052 228009.8297 110234.5223 92612.03732 568654.1423 0 0 0 0 263585.2557 0 0 148925.7358 155485.544 151050.4883 171518.7006 0 143540.5554 172136.4132 147372.374 142782.5612 163992.713 178899.1427 175910.0663 151145.5008 193369.7259 161589.766 165378.4211 161698.4645 188548.8301 166491.4619 182382.2314 179127.0674 154600.691 158097.992 168830.1899 162553.8399 149439.7506 172740.4398 156591.2154 177592.1291 158825.1927 171930.3335 177816.3691 177075.2192 149578.453 171711.6206 156872.5681 161473.6982 159033.6411 177373.9426 176463.0336 186180.6246 1710765.426 0 0 552815.0521 144026.3119 0 163089.0917 166941.0832 136886.5794 134860.238 126816.0512 154231.5988 122927.8898 93543.87269 117681.3935 105665.9579 0 141473.3367 136742.7265 105711.4286 115277.2316 113433.5999 126282.3901 138988.9809 79351.62887 115630.6632 131790.1365 173921.6681 132177.8779 120539.436 117457.3468 112449.7785 134240.5959 148689.1293 99998.65052 990077.5838 122942.7712 137254.479 290783.1162 0 149244.2857 501693.757 136813.4129 143744.6 104132.3539 99222.34103 96100.15486 155935.9247 353109.4423 201026.5679 0 491846.4488 755039.3376 0 0 167509.0907 134872.7064 103897.5967 190392.8462 96901.81332 96132.42708 113124.015 0 104224.5127 124156.8821 107562.0546 83326.02237 123422.6009 139313.1328 192968.6811 119167.9389 104106.3987 117837.2371 116230.0829 134843.4522 119947.1984 111874.4937 95394.12346 94512.83979 106810.5866 173689.4124 652380.3948 1485425.667 103274.4816 98869.52594 117347.0459 87459.27934 100504.4717 138011.6852 107103.1289 128626.9284 145021.73 171458.4117 711209.188 0 0 898552.909 122673.3269 251.9364_20.7 - - - - - 251.9364 20.7 4 252.0165_26.5 0 0 0 0 440986.2829 388426.6237 4759.854094 341891.7339 415383.3705 132195.9275 258401.6441 193476.6791 352448.6364 259221.489 63691.43486 335932.9765 2455635.695 536569.5266 96180.51371 38860.62654 60971.6835 1580677.919 580350.775 87170.17695 377333.9635 472377.029 80534.5023 97548.49353 52174.7068 203622.6277 63780.72781 390030.8026 0 46096.89208 81764.56429 192721.52 417191.0371 142635.2462 0 193163.5644 39604.73448 153955.7065 141103.1205 78883.31941 358738.9271 372096.3277 0 0 0 0 0 0 0 0 0 151072.1556 0 57668.25501 313931.4589 1347840.039 0 277306.4237 157894.0562 91685.8134 429654.271 421436.1101 0 1225288.396 166315.9731 0 0 76178.17575 0 0 54364.26512 89333.60915 330702.2917 467614.5783 377673.6066 75825.64543 34511.67977 26287.28149 0 165152.5768 538155.0629 121027.6093 74661.32512 45172.14109 1258131.239 96150.88938 73169.1932 61586.74729 89568.78337 105226.1193 0 0 0 0 0 0 0 0 192825.7753 0 2277841.587 0 264436.2898 0 47872.41166 289973.5553 1372948.362 420598.2011 160263.8591 286677.9348 284594.1068 233045.5044 52390.84964 112667.7489 172286.7095 59106.09136 0 0 46433.48209 258483.5456 1717811.34 116054.8881 0 243184.9907 171403.7678 163003.0177 148976.0032 52015.6468 145267.6003 920228.9715 114931.0578 0 0 336801.9519 0 74870.77509 81041.88379 0 0 0 0 0 0 0 0 0 42887.53667 0 627596.1715 0 53271.98313 0 0 883111.4944 1934570.261 0 285125.3394 330167.0025 338201.6608 412324.0135 0 345479.4879 1059112.435 0 0 231913.1967 85736.43051 0 0 426593.1081 660510.4781 1187900.14 117736.887 162121.4259 121320.8439 86855.19033 111571.1464 46717.2282 0 113085.9865 360398.6408 57615.12653 25612.70733 0 0 0 0 252.0165_26.5 C04798;C05641 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 M-H;M-H Multiple NA;NA 252.0165 26.5 3;3 252.0433_39.8 0 0 0 0 0 0 0 0 0 0 0 269517078 0 0 0 0 0 0 0 0 0 755716519.1 0 0 0 0 0 0 0 0 0 0 269456673.7 0 0 0 0 0 0 0 0 84884475.75 0 0 0 0 0 0 0 0 12460307.7 11331551.6 3353727.965 3589725.574 0 0 783870013.1 0 0 0 0 0 0 0 0 0 0 0 368007.1007 0 0 0 3221915.227 3246589.567 0 0 0 0 0 0 0 0 7495835.52 0 0 0 0 0 0 0 0 0 3438422.053 3348089.839 9924985.778 11318884.01 0 0 15118005.5 15323419.46 11215276.24 11176892.97 0 0 0 0 0 0 9223582.27 0 938616025.4 0 0 0 0 0 0 136760844.9 9796270.989 0 11275496.96 11245332.28 0 0 11152319.89 0 12589454.79 0 0 0 0 0 14623516.22 0 0 0 60676821.05 0 0 0 11325862.23 11143684.02 15337592.73 14613743.25 0 0 71071665.55 72276279.42 46233251.39 46177273.7 0 0 0 0 0 70862236.43 0 0 37788676.9 0 0 0 0 0 0 0 0 45866584.42 46699012.9 0 40843051.48 0 0 0 0 0 0 0 0 0 50317784.99 39109259.55 0 0 0 46497712.73 46956145.47 70278188.44 70276428.04 0 0 252.0433_39.8 C07315 Sulfamethoxazole M-H Unique InChIKey=JLKIGFTWXXRPMT-UHFFFAOYSA-N 252.0433 39.8 2 252.085_52.7 0 0 0 0 0 0 0 0 3173627.337 0 0 0 0 0 0 0 0 0 0 0 0 41211208.66 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17155533.08 0 0 0 0 0 0 0 0 0 0 0 0 0 2220581.534 2268386.211 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2204498.022 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 2393538.921 0 0 0 2644356.849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2247695.459 2356614.317 0 0 2996978.174 0 0 0 0 3462197.87 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 115364.1815 128383.2907 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22171626.91 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 936355.771 252.085_52.7 C07443;C07492;C07496;C16601;C16602 Phenytoin;Oxcarbazepine;Carbamazepine-1011-epoxide;Carbamazepine epoxide;2-Hydroxycarbamazepine;3-Hydroxycarbamazepine M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple InChIKey=CXOFVDLJLONNDW-UHFFFAOYSA-N;InChIKey=CTRLABGOLIVAIY-UHFFFAOYSA-N;InChIKey=ZRWWEEVEIOGMMT-UHFFFAOYNA-N;InChIKey=VPZIYMMSJFWLSP-UHFFFAOYSA-N;InChIKey=QQCFBZCATDIWTH-UHFFFAOYSA-N 252.085 52.7 2;2;2;2;2 252.1671_210.2 193134.008 0 0 0 384058.0315 210432.3083 281275.9269 169365.3894 63101.96678 411925.6214 301210.2828 227105.9366 401003.3871 240007.4686 167837.2993 167788.1678 237862.728 281711.0917 367596.9722 240787.5566 209393.5279 0 266930.5303 441439.6179 111278.9163 106417.9054 224003.633 454001.2401 91185.13363 456655.3441 291071.1446 417782.2972 295223.2581 320982.204 404126.747 708235.7192 326001.6389 250040.3223 229650.748 268313.2312 351414.6589 178832.2281 349585.7637 235526.4748 0 52764.79852 0 0 0 202732.1871 151667.3382 0 248570.5332 233468.7779 237074.1713 250907.338 0 242365.7202 260178.67 243747.7658 261206.1389 201862.1002 143350.5785 292629.2666 305595.8979 265776.5718 280355.5273 267230.5795 270496.91 253682.8311 336639.963 253166.1995 204000.9625 203489.0038 310100.3499 272523.2499 225410.8947 243716.5511 212694.1681 256965.4232 226288.832 247047.3671 283867.8373 251776.3035 254217.9673 270047.7546 252830.3142 259185.5934 239241.6316 268322.7208 260177.5486 258028.9666 208908.2153 197061.7625 2102496.749 155995.6234 233114.2011 0 0 0 138059.2955 108881.9641 390318.0305 361827.5663 351062.8419 339875.8291 516895.6255 455284.0499 367405.5092 216321.6949 80562.69791 162461.7584 136444.8463 175175.0276 161307.9875 91924.02145 168148.6456 253800.5743 280677.6268 320947.5528 0 0 415712.4043 320147.5911 525597.673 196520.8275 363484.5556 353431.6 367950.2302 194848.2747 292576.4084 267136.3817 507498.4102 653377.8045 575385.1717 443749.4532 732498.2691 227398.726 681887.9824 386148.0616 0 0 0 0 0 443563.5793 762713.4352 0 195610.5297 218789.9351 220570.6269 205991.0142 140625.1453 221263.7486 213960.7788 213078.8303 225521.8852 272733.1405 164492.6794 207655.9588 221126.6676 207791.2242 219793.0778 216445.4862 288176.0914 258707.2988 250138.8259 146067.535 116863.3724 226569.0572 153429.5131 195512.4849 185826.4838 313753.0533 200357.0742 266579.0187 189870.3745 227621.2223 289614.5345 288388.0677 295823.1255 406330.8706 313268.7306 289949.0667 267474.1307 164671.5202 187370.2342 314545.1276 1575329.166 129073.1171 0 252.1671_210.2 - - - - - 252.1671 210.2 4 252.2034_211.3 6405208.387 6011140.308 5699665.602 5788012.572 0 0 205605.4368 0 224805.1414 925091.7855 526750.9589 0 311322.5591 0 0 0 0 353354.6217 0 0 785839.4597 0 0 268724.0676 173049.218 187236.5323 0 0 0 437829.3118 0 0 204993.6424 1258004.323 515213.7578 356271.2395 215346.6474 0 0 0 0 0 0 280790.1536 203610.2079 209517.1092 6885077.564 6345594.988 6206412.772 4391308.023 6960814.918 6939571.907 306805.162 684314.7528 303973.1202 0 0 705369.453 0 0 0 428334.0366 324075.1134 0 0 0 551445.3007 420756.6251 0 0 0 0 307691.8612 308643.3093 741875.3821 0 0 0 308133.2324 0 0 0 490948.312 552726.7879 0 497567.8006 609498.5607 344140.5955 0 0 0 0 312042.6228 336308.3254 7509049.004 7456041.296 4641368.358 4917320.766 6226067.938 6281205.89 0 0 0 0 0 0 183299.298 0 0 836952.1034 0 0 1000348.947 638411.6885 46839.56725 0 0 0 201943.7614 0 0 0 0 0 40203.85372 0 0 54065.41093 0 0 0 0 0 0 0 0 0 0 0 0 598013.1491 0 6503082.66 6330294.065 5182268.647 4261163.346 5145803.815 5055901.605 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 0 0 0 0 0 0 5909749.647 5677284.565 5061989.102 6488701.102 252.2034_211.3 C16795 Hydnocarpic acid M_[-0] Unique NA 252.2034 211.3 2 252.8303_40 6778137.806 5042351.925 1717984.306 1472602.544 9166565.359 9396989.863 6928528.22 6930235.56 7925901.3 9698971.485 9103567.609 7898833.975 4601274.071 8458777.164 6741860.746 7789860.678 5940671.047 6222080.009 8058977.236 7411265.252 6959378.555 10924721.19 5251129.005 7815103.9 9228532.221 9326975.544 6680102.304 6241686.622 8326974.176 7670275.989 7048697.217 8341248.156 7408559.446 9047728.301 8423708.209 6664735.519 6761552.189 8063200.975 5728572.407 7326380.699 7430201.507 8112324.521 9345139.304 8647210.482 8834675.316 8568006.903 1687304.364 1702019.562 4493594.441 3881572.326 2198722.019 1945891.99 5440204.746 5576886.382 9021573.976 6348396.882 7868110.608 7433013.376 7635980.818 6606124.695 7275831.393 8221508.396 11853840.89 8155453.688 8364478.205 6287985.969 7262561.327 8083605.478 6840966.103 8274871.629 7330462.297 8501685.717 5247904.553 5249558.936 8378342.465 10206851.85 7836668.054 6253548.826 7778263.233 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4495489.462 8860657.879 9877062.167 5416782.032 6136646.135 5091389.98 10657399.91 6380615.611 7480305.559 12447040.92 8349991.319 8397500.953 9753717.599 9064050.32 5588259.27 3096239.406 8629039.019 3983959.895 7790203.268 6272890.797 5920552.971 3685921.606 7950801.868 8343514.14 6862461.253 12179094.55 7446569.277 4441468.482 15023332.85 9593016.901 11791153.94 9406031.251 5863157.137 5247604.003 2993969.588 2765439.864 5494763.498 4371082.124 7795400.842 7466146.869 11300113.03 7906491.557 7136709.458 8339213.49 9951723.103 5143039.657 9144534.014 6602894.389 5472123.105 7499275.53 16077483.97 4473190.437 9862219.624 7787380.447 7131398.861 9115221.479 6894839.358 7669485.042 7708742.367 7089560.867 4511115.839 9177111.6 7369443.341 11486612.47 13415080.77 9435754.724 6142992.06 8096479.369 9549403.132 5643212.21 11046800.63 6103024.149 9936503.038 4666396.205 10318107.58 9187727.857 8817623.343 5081566.924 5578146.668 3079758.614 6353739.547 252.946_30 - - - - - 252.946 30 4 252.972_20.4 0 0 0 0 431552.826 0 138824.3591 172859.8218 154017.128 0 0 0 123208.8737 150371.2735 0 167629.9864 126710.7573 145982.4993 161900.0974 153811.1969 170455.1317 158253.0368 103002.6025 149747.7516 175067.7768 0 119326.6356 171302.6753 194563.0882 0 166629.5775 198977.34 131259.6331 159921.2896 173007.4108 0 154610.9512 155411.007 160444.2581 151561.6335 0 162822.7169 186979.0657 163391.6655 207813.6829 987933.5277 0 0 0 0 76581.77139 0 124618.3943 126955.2267 115821.972 164089.921 313538.6542 130331.3821 0 157953.2009 113032.0803 0 185053.9877 186460.0339 0 164572.3072 170408.6324 175467.1097 228247.2885 247359.1017 169602.8281 283704.7109 267155.5745 171205.666 223066.5701 273286.813 196950.8379 200811.2981 179549.3031 0 253574.2097 218973.4134 251557.2323 433938.6921 149731.2566 230313.6009 221910.2136 251775.1283 211326.4955 260754.0901 177967.5696 1234581.691 257256.7899 0 109454.1997 157153.9746 640940.761 0 0 0 174540.3799 107675.2043 0 173258.0194 408008.5436 215778.3214 255584.7598 0 331263.9994 0 433679.7214 92317.50672 298832.1321 161286.6589 70928.85339 365508.2161 266456.1934 173368.5448 130655.1564 691105.92 335200.9657 156970.8436 159437.0237 201653.7139 472266.3861 250469.966 0 202209.0039 297998.5313 218024.7825 476318.5385 290370.2844 0 255484.8875 575403.852 0 0 275571.2059 284120.2754 322408.6548 173753.3861 240607.9086 232969.6745 121356.3788 0 180711.7132 171287.8123 0 208773.4461 206415.9907 208411.5495 177411.1911 208776.1949 198966.3979 213872.9843 223486.9787 221370.1533 215030.0383 196537.4724 195632.8896 222969.3492 0 226513.8845 193268.6678 209445.8569 209609.202 207924.686 201599.3725 203511.1972 278212.7604 188606.831 210525.2031 213484.7622 216887.0974 235656.2398 2071039.916 200111.7165 222067.198 224329.2895 185442.6941 197514.3712 226024.9066 213718.6258 230433.7435 0 221821.8104 220042.0362 0 0 138045.9788 223059.8498 252.972_20.4 - - - - - 252.972 20.4 4 252.9781_23.2 0 456128.467 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2029521.786 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 1114577.06 3223990.188 409181.049 394288.6582 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 581768.6278 661068.0343 2597055.301 4061578.199 565499.6476 672155.4281 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2178711.405 0 0 0 0 2238471.661 0 0 0 0 0 0 0 0 0 0 0 0 505570.2883 513632.7103 849149.9826 1131054.794 1052723.631 1136145.164 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 603250.441 760831.9625 4103033.755 705354.1811 252.9781_23.2 C19115 Chlorfenprop-methyl M+Na-2H Unique NA 252.9781 23.2 4 253.0292_27.2 0 0 0 0 0 0 0 2043204.776 3407777.944 0 1450621.5 2142401.589 2287753.633 0 2195660.079 2100480.141 1786766.244 1566392.039 0 1842690.144 0 0 2335728.042 2433655.676 0 0 2339388.784 2669677.065 2030366.836 3570778.368 1746747.249 1879906.476 817196.04 2248170.754 1462296.573 2413847.45 1775665.527 1737967.987 1582238.028 2863431.405 1883992.307 1953918.493 2219674.932 0 0 0 0 0 5034392.829 0 0 0 0 0 2607543.367 0 0 2282248.743 3348835.597 2547515.42 2126574.027 0 0 0 0 0 3105870.024 2109739.989 2375142.155 2583119.332 2609643.69 1166396.376 0 0 0 842469.7463 2511435.085 2731043.66 1914578.877 1962741.966 1563010.394 2354029.16 1564500.443 2749511.756 2240160.207 2104969.209 2251419.379 0 0 0 2257627.619 1683832.202 0 0 0 0 0 0 0 0 0 0 0 2092113.978 3785638.723 0 1769663.439 0 0 1737180.933 2058060.885 0 1472285.118 1748706.576 1887808.059 1315805.656 0 0 1195287.131 2615881.638 0 0 1553920.313 2154253.66 2111551.406 0 2722998.722 2293750.794 2855515.267 1813950.454 1888827.846 2530709.312 3306601.953 1593970.412 3816653.562 1600750.402 0 3132235.774 0 0 0 0 0 0 0 0 0 0 0 0 2557162.886 1217495.531 2063546.719 1817673.054 1951940.181 1848462.557 1777246.466 3206342.414 2050863.174 2466251.723 0 2810176.834 2201108.971 1674693.848 709830.1445 2658468.609 0 0 0 1211026.885 2535740.157 2509257.186 1207701.831 1707292.14 2943032.545 2479834.298 1259716.602 1854452.323 1629055.675 0 4256029.444 1101167.206 1928108.745 2652910.287 2199022.717 0 0 0 0 0 0 253.0292_27.2 C01273;C03837;C07733;C07756;C10300;C14450;C16811;C18251;C18257;C18258 2-Hydroxy-6-oxo-6-phenylhexa-24-dienoate;26-Dioxo-6-phenylhexa-3-enoate;4-Methylumbelliferyl acetate;223-Trihydroxydiphenylether;7-Aminocephalosporanic acid;7-Aminocephalosporinic acid;7-ACA;(7R)-7-Aminocephalosporanate;Aristolindiquinone;4-Chloroaniline;1-Amino-4-chlorobenzene;Baldrinal;Pyrene-45-dione;45-Pyrenequinone;Pyrene-16-dione;16-Pyrenequinone;Pyrene-18-dione;18-Pyrenequinone M+Cl;M+Cl;M+Cl;M-H2O-H;M+Cl;2M-H;M+Cl;M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;InChIKey=HXVZGASCDAGAPS-UHFFFAOYSA-N;InChIKey=USIUVYZYUHIAEV-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA 253.0292 27.2 4;4;4;4;4;4;4;4;4;4 253.0475_30.6 0 0 0 0 0 0 0 0 0 0 0 27175475.04 0 0 0 0 0 0 0 0 0 78624474.58 0 0 0 0 0 0 0 0 0 0 27598975.7 0 0 0 0 0 0 0 0 7875402.651 0 0 0 0 0 0 0 742871.3344 0 2280277.661 1012287.246 1110944.376 0 0 87797904.36 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1009438.408 883378.8835 0 0 0 0 0 0 0 0 1379384.882 0 0 0 0 1289925.077 858428.2407 0 0 0 956073.5149 582537.7916 0 1327920.096 931914.1932 1831287.613 0 0 1759776.794 1811612.856 0 0 0 0 0 0 0 0 93821169.59 0 0 0 0 0 0 13951174.12 0 0 0 1968889.695 0 0 0 0 2216848.267 1728191.416 0 0 0 0 3023254.234 0 0 0 6458691.472 0 0 0 0 0 0 0 1863619.476 8456991.18 9273783.124 0 6291773.863 6478253.762 0 0 0 0 0 10572204.31 0 0 0 0 0 0 0 0 0 5724508.469 0 6042885.813 0 5900638.042 0 0 0 0 0 0 0 0 0 5671842.057 8019776.26 0 0 0 0 0 6847432.6 0 0 5869100.849 5805122.555 253.0475_30.6 C07315 Sulfamethoxazole M_[-0] Unique InChIKey=JLKIGFTWXXRPMT-UHFFFAOYSA-N 253.0475 30.6 2 253.0577_21.1 0 0 0 0 0 0 0 74581.44696 0 0 0 806514.2524 5839086.515 0 441169.9897 0 468079.6031 91228.90852 26497.49555 72996.23555 0 0 751997.1893 349652.9384 0 0 642813.8163 0 116086.1392 2468374.056 49149.52051 0 0 315164.9941 0 231485.6676 1071624.827 199693.2264 0 2210023.815 0 244667.312 30677.59958 0 0 0 0 0 0 0 0 0 0 0 0 154482.8573 0 418990.2981 170372.9205 2488362.43 0 185452.837 0 0 199968.4838 0 0 529815.5778 643309.8692 535477.1611 0 0 0 0 498042.5784 0 194131.045 276541.5051 154365.7985 345507.3083 373363.7379 0 387586.4704 644910.92 0 5875268.528 162069.2293 0 0 157845.1351 0 256444.274 0 0 0 0 0 0 0 0 0 0 0 0 4864386.398 0 0 0 0 2151018.585 0 0 0 0 57883.19384 158682.0997 0 0 0 131256.9795 0 0 74557.73619 438034.629 2205389.064 0 0 0 2041240.529 2736524.773 78144.46305 357014.218 1450572.573 0 1046047.25 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186993.9282 0 0 757051.9781 1530491.958 1727940.211 0 0 0 0 0 272411.4182 0 0 0 0 1139332.79 0 0 719794.849 72903.4156 271950.0633 78881.41204 540958.4501 0 0 1523682.796 0 0 141522.5031 0 0 0 2963752.206 0 0 0 253.0577_21.1 C03738 gamma-L-Glutamyl-D-alanine;L-gamma-Glutamyl-D-alanine M+Cl Unique NA 253.0577 21.1 2 253.0618_85.1 0 0 0 0 758942.8153 519587.3953 147241.9549 0 0 279812.0293 0 157128.6009 0 366545.4543 0 0 0 0 0 0 0 393606.6008 437032.0657 176198.422 844046.3068 859433.867 141040.018 0 298635.491 316058.7989 303300.2965 309565.4368 0 258307.1 362950.4318 299862.1695 371281.4749 420676.0927 211424.4803 293695.8401 215572.977 405209.1946 123018.1702 353403.6149 684771.7175 710461.8637 0 0 0 0 0 580705.0962 424233.7661 691385.5316 150838.0912 270848.2182 0 272750.8855 241787.3277 240452.2886 280648.7074 259238.5536 0 446852.0774 213264.2 112535.4357 258629.1881 375828.072 384262.5436 137490.1117 260763.9151 346051.7103 631522.2824 641129.2957 205205.7356 0 147497.0617 199010.9835 116463.1997 0 345661.7906 175373.1676 219861.3002 202902.5752 253698.2434 0 242510.2189 219926.5959 422771.6599 347689.2989 255629.292 271546.6234 961600.2631 889020.6598 0 272880.5495 0 124734.1033 0 0 649626.367 632173.8531 0 264358.9547 0 359691.944 270534.2541 274500.3037 155802.784 109164.2132 245606.185 212329.1162 368132.5109 416903.1996 0 263794.9001 198780.8169 0 377608.5426 0 624080.5955 406473.5752 436220.2394 185519.5003 212751.8339 0 239446.1827 432359.3307 0 126422.389 389504.1057 355986.5919 0 181473.087 438800.9294 340273.2106 0 347812.3243 42301.11673 670950.9932 858415.7785 574736.3723 0 0 320244.3157 0 168323.8738 0 484845.4845 507711.3498 447555.4959 157582.8414 185749.2678 267187.7658 478772.016 502735.0601 341191.0987 532596.4419 0 0 735658.0642 0 519886.4631 0 411451.5874 554180.2817 220583.0529 290426.9683 540394.7423 527591.7329 396781.4066 341107.2982 142244.4431 122699.7477 0 391919.5227 298899.8017 373848.5009 0 0 523201.3177 466395.5388 430115.7708 413959.0428 356198.9103 427888.3789 663426.9288 238292.8827 0 0 270823.4911 253.0618_85.1 C14589 12-Bis(4-nitrophenyl)ethane;44-Dinitrodibenzyl M-H2O-H Unique NA 253.0618 85.1 4 253.0817_52.6 15328001.93 3777306.774 2116910.626 2192972.984 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25794.55112 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2026867.292 2258790.455 4198030.206 5067324.036 3362453.903 3662748.226 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 3962624.979 3802967.653 5027340.283 5197922.008 3923535.033 4762756.86 0 0 0 694169.7762 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3120860.66 3251390.372 4994302.606 2936311.705 2444073.298 2814091.61 0 0 0 0 0 0 0 0 0 0 0 0 634811.6172 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2441212.585 2763473.619 3341223.994 17412238.62 253.0817_52.6 C16582;C16584 2-Hydroxyfelbamate;p-Hydroxyfelbamate M-H;M-H Multiple InChIKey=VTXNIAJKDLEHGX-UHFFFAOYNA-N;InChIKey=PXBZEVLDFAKFLV-UHFFFAOYNA-N 253.0817 52.6 3;3 253.0914_25.4 3856923.346 8502308.598 4226454.675 3766423.707 1550434.482 2250929.006 3787667.16 2333973.932 2818384.398 2532372.212 3888226.313 3109445.156 2090519.703 4923328.418 6900275.334 4609964.758 9835616.261 3320364.483 5352700.314 2663581.087 3666526.681 1564838.372 2900789.167 3207629.954 3601317.346 2384299.785 3012831.419 3464910.553 2693070.86 2906127.785 2900286.203 2392419.429 0 4101095.094 1665512.515 2313346.563 2134772.125 2673575.394 2119457.898 0 2715926.977 3846926.702 2233585.16 2644108.76 1941403.719 3474173.085 0 3170442.635 12763428.15 9153190.37 0 5577119.796 1321787.555 2276060.974 3749072.903 4315058.89 5681533.196 2841299.429 0 2114127.614 5231353.579 4306068.508 5270519.28 3441430.815 2412463.66 1284088.001 2006942.455 3139007.397 2205317.32 4371052.436 1227190.444 3581507.92 1877133.509 2763571.784 3346392.103 4456998.068 3064711.48 3853476.574 3091185.893 2431974.081 2644655.292 3176876.942 3935051.603 3018935.284 3576460.052 5915936.074 2288473.896 1526679.408 2962417.438 2126523.78 3144783.878 5593920.617 4747567.457 5403558.342 0 4095752.049 9570731.002 8126439.131 0 0 3093244.012 3125573.201 3938201.711 2034496.61 2323574.549 2600659.558 3073190.335 2920414.66 3212692.836 2574981.198 4389546.604 3855190.778 2627207.781 2417630.969 1994576.272 1531113.274 5091228.901 2902617.528 2181115.791 2688489.025 3403737.574 3693536.962 2826432.071 2235552.071 10758811.37 10147976.26 3167011.769 1926364.988 3324993.5 8098373.803 2287161.767 2159766.503 2584210.881 1810359.634 3542447.792 3832853.198 3423039.069 2696523.538 3386158.938 2655129.568 2599712.492 3565235.482 0 1876894.343 9106837.85 8286873.864 1953257.374 2919300.656 2632735.831 2237759.01 3973161.644 3109938.278 1599568.588 0 2783546.797 0 2892996.216 2444722.41 5478437.284 2845363.508 4997581.86 3322288.457 4548016.07 6643450.284 6690953.643 2573887.751 3825233.202 3031093.019 3326103.871 2975902.428 9887604.808 0 1955573.997 4542544.313 3617014.29 5399028.755 3699987.808 2361245.034 2652009.371 6005525.892 1859874.283 2224322.899 3113189.296 3468487.61 2915971.427 5173827.545 3495442.178 2463315.554 791990.2263 7067964.137 4223885.937 253.0914_25.4 C05401;C11546 3-beta-D-Galactosyl-sn-glycerol;Galactosylglycerol;2-O-(alpha-D-Glucopyranosyl)glycerol;2-O-alpha-D-Glucosylglycerol M-H;M-H Multiple InChIKey=NHJUPBDCSOGIKX-VGPGGAHRSA-N;NA 253.0914 25.4 3;3 253.142_218.1 15220179.49 10806287.95 11820362.34 11692771.53 454427.338 518562.5754 459104.4802 271459.7335 659402.7055 249123.1258 132628.9715 224770.9409 234473.4138 173129.4166 245636.9414 63458.01507 138329.3057 186757.9665 127827.0498 252333.9594 248620.1868 0 128509.2176 859198.2305 0 220810.7138 143176.1241 253212.7893 149810.5733 211009.6113 254162.5465 165387.3552 172297.1552 228390.6215 209108.9029 1680557.65 438527.6816 232702.8582 144500.1004 269200.5676 252973.4992 242027.7686 195766.4504 560636.0782 393440.1266 570466.077 11215705.41 11422756.3 7585460.026 7529403.544 15097060.03 14757497.72 667485.1515 795419.7159 804335.2699 494956.4028 448633.1288 230669.7527 401183.5155 364590.8903 574932.3092 1035491.422 613768.4709 320471.4682 297685.3815 581121.4615 1828492.45 1085508.283 215223.467 374013.8269 632763.5253 278261.483 586984.8252 592632.1046 539769.5802 242948.326 472053.7553 691842.628 542114.3023 241332.265 324819.7486 475267.5933 245929.4579 500289.3211 288655.5521 386959.3526 314056.4663 699491.1802 421450.1427 427894.4406 459431.1093 602569.9034 623942.7159 835703.2267 14157153.28 12102897.02 6517323.396 7589934.63 13753313.76 12715059.69 903505.1415 0 301023.73 276300.6378 568372.9607 530488.6387 772594.898 590291.7089 637264.9542 545908.4119 0 403813.9817 397931.7879 223949.3315 326948.407 255790.3602 191699.1341 543316.0411 636149.1276 431282.3075 582508.0557 367621.0841 286970.0327 499145.444 664882.9937 347962.3328 393686.269 1397764.944 663801.0828 394814.6928 547136.8871 218691.4289 371931.7696 553127.3688 1099269.472 749982.8159 607256.8269 723911.8169 206288.4572 656194.7602 499749.3858 0 14382843.43 13748800.07 8907406.491 6039348.546 9770396.5 9616485.191 484480.6992 475025.754 187035.861 263047.9382 1007963.226 299986.199 180650.9839 248404.1036 277818.6754 186136.0375 760664.1128 187978.5665 294998.6456 427781.7074 294857.449 1134651.474 215101.2205 217419.983 263206.9151 463122.703 398460.2208 153694.2795 91064.6803 203003.8063 228803.2212 0 231303.6219 175801.8381 224650.2968 1410514.842 165059.563 167846.0177 193710.9757 304220.355 380963.3426 457004.5307 769261.4192 0 154639.7741 13514757.38 12252356.24 8013197.364 16153568.1 253.142_218.1 - - - - - 253.142 218.1 4 253.1431_60.7 4751096.241 3878800.543 2888399.263 4614332.258 626271.4934 276616.8544 496013.2722 0 646927.3023 0 414364.035 825074.3899 1529868.913 0 0 0 587851.9096 594873.0554 215795.8337 190590.4064 300808.8608 315379.9395 127146.476 680910.0161 355372.2179 459349.5662 0 730071.9661 487781.8559 883079.0677 0 1146112.242 760060.393 134952.1294 449406.9509 908491.3317 0 0 0 0 0 311941.247 249390.893 495071.3375 416989.3101 692263.9566 3163280.21 4161649.038 3107532.601 1383773.384 919695.2492 1268620.017 399981.969 421254.7196 420330.5168 463025.3601 515287.9692 438390.1272 583292.0043 471618.8377 394449.9132 428826.3828 384759.1276 444263.458 491627.2072 471456.8829 451726.3592 415677.1483 497759.7389 496242.5547 459596.5238 353295.8345 411027.2529 412499.6527 372416.377 456204.6117 374086.3764 349499.7664 432672.719 435807.8065 459067.52 341757.7399 409327.4582 386529.846 341561.2371 545446.1183 421349.9549 501621.9781 458733.0083 398336.8295 426236.3848 11213081.81 465759.2164 456190.7194 1025587.396 0 1009046.066 3551015.222 3529851.983 3286874.694 249379.5333 201816.8318 0 517769.1357 1449137.862 317431.56 442238.2476 106844.4752 347437.813 319798.1656 201290.8628 0 99490.60167 413114.5615 0 0 275521.3677 293453.7999 229732.9828 176495.8356 89503.31183 334929.3408 270721.8365 571019.5469 0 1111805.503 375788.1052 1252420.341 3995145.313 544328.7865 0 204486.4691 561375.0807 279791.3588 536483.6343 153641.9453 666052.1017 0 0 506515.643 316012.821 301339.7644 3168786.228 2518522.189 4293006.016 3433822.763 2284209.491 1945720.494 104585.8948 183286.3175 270732.1139 286155.2243 1003162.319 417279.4536 601389.658 334590.6513 247836.8463 819890.6036 712542.6109 0 0 728335.7362 0 0 176753.49 859178.8812 0 129862.4385 102722.3219 0 0 0 178983.5047 627482.8548 0 555973.1079 295848.6619 0 522919.502 212658.0369 0 1147091.764 663247.2565 0 380836.1619 160450.2047 359106.1236 1871690.517 2193934.589 4053863.325 7951172.717 253.1431_60.7 - - - - - 253.1431 60.7 4 253.1795_190.8 0 0 0 0 299616.0547 266979.2216 307002.0266 249996.5724 271720.364 0 336948.4623 234366.7796 268949.041 279453.1058 242232.2545 213129.1087 268225.2487 277827.031 258370.6684 295517.9682 277097.3773 257028.2113 0 263299.7547 257421.1163 194900.6215 224860.86 290002.9276 221703.8169 453186.7151 212050.0379 346933.1286 279977.7985 208652.2035 161548.9773 2599472.669 312947.7879 277146.1595 328074.4429 200090.2581 276677.0558 326121.6406 262834.9999 151641.9277 324422.3925 269423.2498 0 0 0 0 0 0 844922.2395 691276.1768 439975.6219 0 0 568953.3605 464971.8587 373090.2729 361205.4903 547475.3934 1682119.737 177127.9902 610397.358 431768.9585 382284.7813 0 360475.4265 347111.8775 641593.6092 0 456301.1261 426440.2189 358530.0637 444062.8423 37337.66143 480207.4796 218239.0205 0 384234.2508 335232.1495 322183.8769 0 0 217617.629 477104.3133 257370.8858 138693.9661 0 437114.4413 0 0 552094.2873 0 0 0 0 0 0 629018.9556 760625.3174 431538.7458 397226.4749 372038.5192 0 0 424875.8481 0 420465.12 390295.96 607211.6404 462151.3647 0 729255.7345 324268.6635 0 0 574954.0382 768922.1852 510652.1201 500448.5257 730466.0692 0 0 0 0 402733.0019 0 506234.4171 0 0 0 450543.6059 604748.7544 0 351916.5683 567677.7135 0 229290.6178 0 0 0 0 0 0 0 0 0 405902.153 0 0 1061421.037 619347.2669 531087.84 517320.5766 404985.7774 653964.2195 1055672.832 81448.56379 670165.4231 324708.6715 608045.8743 0 0 0 0 531325.7749 497949.9978 323188.3602 406350.2122 0 539731.0913 0 696044.7058 81009.77476 260040.5069 0 794018.2627 512812.1738 347672.9943 394880.9261 0 0 0 369035.634 0 0 0 0 0 253.1795_190.8 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 253.1795 190.8 3;3;3;3;3 253.2158_238.9 1654277628 1116126241 1283662373 1231348398 26847470.75 27758403.95 49047251.15 19843071.88 44077813.92 9990757.347 13279695.52 15314840.56 26442048.7 15650108.55 15198368.53 15404959.54 15596527.36 19649197.93 13140716.42 17973259.5 14236419.47 15238254.54 13393612.05 73523292.71 31268855.81 26793679.73 15232969.22 14502530.16 11801367.43 14895453.8 19215576.42 29923105.6 26520475.59 18315988.7 38753773.03 16688567.56 58226820.29 22347787.78 16350200.97 22189257.87 27864881.68 27120466.32 16273590.52 48783251.61 50116804.68 42709472 1224660514 1170029902 978044866 827399977.8 1509852851 1573699311 51581699.67 54563422.92 85006342.65 34043529.2 47553952.01 37598867.31 32015536.03 28370009.74 28935750.24 42653777.97 69039278.11 49744828.47 31542068.87 37865859.22 172690980.7 120720081 36203037.66 24577072.99 37418688.47 29594973.69 49298124.38 57574751.61 26524614.25 36553178.96 35248457.76 31936804.74 20476190.08 26288999.84 44383078.75 52968825.73 33375110.56 41943823.62 24997871.34 31854967.48 33542591.64 65403499.18 36040589.38 32918855.44 24765263.94 36296018.72 51280708.78 66071264.33 1408536268 1576650438 795518455 947672036.9 1457391725 1383312211 43380760.58 41341432.09 50475277.9 33135383.31 40099471.81 25508442.93 44070165.97 34476232.97 30243688.02 50513170.35 18580217.09 21912866.39 34216462.78 19050783.73 31887188.08 57524051.76 36997910.98 36135668.89 23413082.41 52636396.54 43996848.85 35997404.64 37361409.56 43588150.08 52360900.57 41991414.55 33878830.74 96784258.44 64574956.1 28457404.15 40101795.89 42334011.01 45606914.69 38131248.03 58338234.1 63273398.48 39194368.71 69436400.61 48983303.27 52868152.77 44534937.95 34763903.6 1489955142 1521161303 983291904.8 747980850.5 1030255025 1103601408 27969623.81 21471896.34 16614590.99 25406783.48 88668656.15 21670752.44 22879160.18 21729521.29 19727539.3 28154617.93 70692911.47 23107312.48 21756210.18 25295103.67 34812471.34 129612996.6 30296985.55 43478803.57 16698382.07 30768919.23 37033752.31 4942532.449 10873198.1 6947473.7 9875593.318 24000976.65 17546407.35 6600302.231 7948149.25 118686275.8 14771038.13 7870830.887 6129803.136 6852405.166 4717844.732 65151815.63 53963740.78 11044695.58 14127339.74 1314225734 1280987863 850536748 1832058610 253.2158_238.9 C08362 (9Z)-Hexadecenoic acid;Palmitoleic acid;cis-9-Hexadecenoic acid;(9Z)-Hexadec-9-enoate M-H Unique InChIKey=SECPZKHBENQXJG-FPLPWBNLSA-N 253.2158 238.9 2 253.2525_189.6 0 0 0 0 0 0 0 0 135934.4053 0 0 187542.8836 378659.9439 491437.6621 0 404141.7714 207573.0216 0 0 0 224819.0478 250158.2089 108182.6297 127044.5991 321847.3235 50286.23975 207760.8891 394448.2312 358235.0016 323468.2106 198432.8432 132802.6326 106272.5256 287997.7992 0 350061.8817 0 257195.6485 216945.2094 0 260434.0678 346348.1435 140382.1334 0 0 217635.9404 0 0 0 0 0 0 338036.4691 323766.9727 235369.7851 0 0 171145.2008 0 249123.9743 289420.2273 388746.6001 1026857.285 0 194120.8261 272103.6822 0 0 271202.2348 233153.76 218160.6335 167385.9757 131339.1927 134480.7069 226256.8764 262756.0274 303220.1182 140599.6399 264739.4612 249538.5788 176796.9098 229227.9446 120510.5968 242791.842 0 228433.8906 191747.9634 148551.1795 340637.2736 217453.5603 174702.4536 163419.4483 176045.0421 152786.0204 0 0 0 0 0 0 278341.1973 0 338650.4362 259736.8603 245308.9004 67521.91524 183643.0748 392016.0531 178320.0747 0 207416.9184 213906.8186 147610.2402 121065.4451 0 564161.7133 0 197745.079 132014.5081 292425.759 155758.9175 169943.9914 460656.2429 191431.7836 214533.2207 353450.3564 194759.8034 184451.7505 426322.7391 149138.199 291855.8269 0 284751.0803 228338.7031 81365.11699 256756.1634 204530.1927 156938.0273 113898.5598 400756.4656 284250.2639 374535.228 0 0 0 0 0 0 0 267674.0839 0 0 658487.8104 251626.9133 66852.24275 103564.8361 203045.0278 338747.9983 135931.5066 358358.1448 317024.0571 192546.8385 418561.8485 0 260749.9474 0 0 180455.7384 131989.2147 281872.4946 247398.5135 240642.6917 235046.4311 0 339842.9893 379017.3538 331232.1938 0 459989.4144 241185.1891 332805.1121 81074.15807 272023.2488 0 241516.9555 325206.9064 341895.1857 0 0 0 351970.5621 253.2525_189.6 - - - - - 253.2525 189.6 4 253.2895_229.8 12466450.25 10118237.96 11845304.55 11452620.76 170735.0924 189210.1976 363397.8298 92971.31071 336468.0411 18107.738 71500.47839 73046.22751 177143.79 33555.86718 64424.03942 46077.72552 103728.6771 123125.817 66151.7158 114476.8079 81256.73877 49881.24505 68592.93163 583439.4809 147770.0022 182061.1396 62383.62021 82059.47066 56377.49042 90902.42584 57170.73374 221439.6614 170052.4224 63074.38713 198408.2778 89153.49509 359218.3104 101207.5043 90846.00056 98822.46075 131588.5973 141053.6223 80003.23719 354311.335 314897.6422 312537.6484 10937038.4 10859502.22 7250303.521 6486405.459 13361709.93 13637866.82 423288.9214 433312.8094 539073.7496 261510.4828 297943.6631 176430.2295 178451.1715 244993.1081 220423.9819 309993.5689 537474.8784 335810.5565 187155.7467 189932.1993 1542610.849 950228.4679 202293.6801 185944.1967 204931.5248 191558.9874 420081.0274 443967.6562 186941.783 189276.6426 212858.3341 276307.9483 155079.9298 230283.2975 205887.3335 386699.5632 240960.5948 318431.4703 0 210156.4564 207447.9412 463673.4026 207760.297 184707.2677 192226.4527 342364.1716 426406.2323 400210.9037 12776015.87 13124486.64 5894283.894 7286778.176 12214487.32 11313176.88 221487.0315 201531.7856 299850.1911 229800.5702 180593.6594 148966.5622 268773.7537 129680.6527 118630.9046 284802.2257 128967.1685 138112.3933 163699.0849 186515.8629 0 382341.6375 0 146559.3245 166290.5089 250364.8648 262464.1894 256580.1998 162132.7901 199447.8231 386051.4705 182521.206 172465.4937 747456.8442 379204.5382 213932.0743 214391.5904 257303.8902 228038.4588 158463.5446 420968.2851 453008.6145 287789.7924 427538.7007 219054.1597 292440.0193 220956.0721 204425.123 12863258.06 12762935.44 7099987.731 5090301.495 8867732.64 8819965.206 0 6411.253403 0 0 557417.3837 0 0 0 0 42584.22624 265020.8979 0 0 0 37042.49523 702880.1007 0 51609.94682 0 34608.16591 28037.30963 0 0 0 0 0 0 0 0 879270.5441 0 0 0 0 0 347111.119 317385.4531 0 0 10488910.09 0 7311477.481 13883463.87 253.2895_229.8 - - - - - 253.2895 229.8 4 253.8254_33 1042229.194 0 0 0 0 1188174.283 1595703.73 1823253.216 1193236.862 1200513.668 892047.3405 956257.4664 1620129.683 1485949.111 884993.8279 1520005.398 1055574.65 1876706.974 2094254.385 1589431.123 1895324.372 1826921.974 2144719.662 1160771.909 1582161.385 1301932.393 1891085.112 1769993.228 1886677.862 1900255.552 1323657.612 1951021.465 1781325.919 1131146.989 1212905.654 1460773.439 1448375.84 1744570.561 2368540.928 1237743.474 1389463.229 1794145.157 996877.4326 1881731.297 2142753.677 1333511.655 0 0 0 0 0 0 1150170.05 1212451.866 1065855.135 1303273.574 1001378.216 1314041.495 724803.1487 1025569.067 1308404.205 1417432.638 1460260.39 3200597.245 3534892.411 3237478.224 2242642.368 2160812.475 817044.9788 1728074.866 1648959.949 1609830 2367667.431 1940410.846 1362263.625 1146333.257 1426870.131 1447539.009 1353398.856 1509746.376 1684614.932 1687342.104 1767909.667 1207548.394 1696933.831 1496360.543 1649998.678 1180045.197 1477941.144 1417884.414 1348972.823 1620373.811 1825785.523 2050726.002 698129.3092 0 0 0 0 0 1229201.377 1424397.383 1446747.815 918971.3942 786107.5884 1998104.064 1852784.459 1984708.558 2481339.22 941351.3314 2360976.367 2204695.46 1388399.307 1582850.969 1437281.014 1560920.768 1528063.241 1832623.694 1273359.965 1357068.021 2501497.749 2097846.135 1293790.303 1334369.782 1087593.208 1521222.878 1399869.355 1372202.118 1295039.593 1173303.616 1934131.626 1434912.972 1631841.31 2110819.623 1700924.462 1263852.929 1709915.152 1909775.265 1278476.491 1164003.565 1782575.626 2314702.77 570355.8464 0 0 381815.2741 303394.8142 784622.8519 1268101.034 1323477.475 1678309.438 1743513.363 1454828.636 1728223.198 1325541.882 1644766.868 1641009.525 2263906.946 1467416.085 1628854.613 811355.1986 1768498.708 1248287.363 1770416.18 549282.5981 2108031.283 2010348.636 1832792.398 1638420.667 2207475.243 2257721.674 1643966.675 2056471.658 1681899.173 1347516.645 1620148.862 2390109.333 1812237.054 1197244.556 2297940.573 628544.5959 2418194.946 2213840.845 1464936.951 1483699.494 1969416.688 1845367.761 310879.6042 318226.6821 315284.1616 330516.1257 253.8254_33 - - - - - 253.8254 33 4 253.9331_21.1 42602.82027 0 4399562.171 0 295515.2494 1024875.886 70254.01061 77896.201 134888.4544 1623486.937 64723.15092 64500.61114 265298.9461 48090.4774 61598.5804 52561.47581 74303.86179 66926.17051 68294.35507 49479.48622 84390.57095 561530.7964 107969.221 58234.68636 325806.7686 101076.2375 47743.3029 54093.76792 249490.8509 46331.60497 505964.849 43213.87226 55963.59944 40295.36861 467670.2893 51034.15664 81087.59562 643517.7491 362840.0624 64490.35441 276551.5027 61238.6627 77806.68779 116154.7069 59694.55981 1776222.273 0 2858176.225 0 438730.599 0 221098.9351 306171.8426 388210.3959 379476.1689 375757.0787 360604.0914 636351.2353 414163.7713 369915.4775 354248.5112 317959.2069 206188.423 449186.0577 578136.7161 440859.9403 434497.5298 363348.1584 497170.5175 265804.8581 420456.1714 546575.6766 696037.6809 418956.9238 404606.495 318888.1257 444391.1977 320202.9556 351572.747 290474.14 547880.2611 341713.2306 386077.6394 232976.8008 394468.6445 343395.1883 562252.8883 435653.5556 421622.4426 518218.0408 451277.8325 283555.0613 593393.8652 327106.6661 228923.0266 456438.9666 610418.3506 333176.5729 307872.9486 331318.9791 322474.8922 322436.8513 293983.3105 315715.5761 285016.9797 319518.8134 322167.7866 326808.779 323101.4989 836694.7606 294367.9939 315075.5055 298232.1395 310717.4692 482126.6565 327847.2107 335559.2596 321270.8329 306235.4792 309729.26 368809.1622 384642.3067 322295.1596 301400.4353 285128.3242 293743.5244 324405.7896 298288.9871 300180.9887 284714.5758 285647.6469 326560.6582 303583.7278 335251.5128 306691.9703 295193.3537 312407.0845 314359.3531 319900.9323 330491.4822 392315.2461 449260.155 323801.4091 283920.6318 4121135.969 461577.7735 1069774.972 1873642.909 310758.5453 231866.5794 135885.1454 168801.6145 158254.1736 209904.6552 156496.1741 120962.4492 195392.956 182152.6225 159018.8839 202373.2318 208928.6067 144256.9159 177470.9268 148163.3343 189452.1301 214419.5049 181659.8709 180095.4127 296219.0384 137327.8062 126440.5558 142403.2581 231744.2258 190192.3696 68969.37737 103660.5306 130122.2884 185671.9584 164312.0697 122470.1798 138279.94 208759.5362 139097.4849 99235.22147 129538.884 223042.6565 331713.2765 2033745.443 2495537.599 3426112.753 141769.2437 253.9331_21.1 - - - - - 253.9331 21.1 4 253.963_53.9 0 531105.0392 325683.3829 345142.6395 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324512.292 351088.3194 654835.928 539474.1759 374944.8583 299227.9872 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 381699.7208 376554.0577 503071.9124 546963.1012 381863.9166 307235.7372 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324724.7913 275816.8065 499211.3218 513147.8196 305868.6761 286480.3162 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379812.3004 380808.7785 595461.8601 0 253.963_53.9 C03360 4-Nitrophenyl phosphate M+Cl Unique NA 253.963 53.9 4 253.9975_39.3 469803.07 2538110.342 2007831.554 0 832518.2525 304169.6988 615194.681 710393.1198 563288.759 540154.4272 596382.1117 0 665258.6916 396064.4734 398347.597 784643.7504 249495.2113 226047.4723 265209.2557 395334.8182 579778.8593 0 219181.8207 240147.5378 325791.8071 311277.393 872563.8169 951203.2329 429678.5433 175940.7244 922316.5911 445716.0347 0 419583.3056 720751.8365 1085285.866 1515179.124 864990.3535 984787.1831 259287.8957 954622.7627 206843.6189 316358.659 200317.4239 362854.1697 420382.426 3110263.583 2200645.329 933571.5709 0 947605.5222 3352421.99 251996.9427 242411.2017 1795567.758 313233.4727 0 1103958.383 821821.5693 124308.8719 1794062.448 129600.7006 1257286.803 449519.4189 513002.6967 621414.1096 1092919.561 898597.2373 718609.7317 292428.7104 548990.8648 785321.5204 195302.3681 230772.194 267839.763 258260.1245 483936.766 542946.2913 825630.8819 1547467.792 262521.3711 266368.3748 493885.4183 1275671.079 471202.204 994722.0736 0 0 764784.9033 483325.4525 198357.141 1013998.731 309757.6365 329734.2718 778284.7739 573275.7708 1598466.884 1327738.682 0 962970.6009 251097.4482 240684.6456 0 408494.3972 446910.5196 881425.7708 659341.8835 229633.4377 1077327.927 1404500.41 0 515387.7923 819124.9517 0 0 1221055.258 953344.5461 0 0 309038.2667 196914.3721 168470.1732 581723.4835 528637.8642 163593.6411 0 0 99247.83098 1321622.079 757559.9184 532788.8818 1342419.043 1716001.543 560665.5873 599169.0165 505008.7667 178341.7534 157139.2679 291603.7952 428310.6422 181039.9642 294178.3545 0 1655629.174 0 1691989.275 0 0 274597.2318 313114.7383 384063.3801 347479.7311 674264.1391 519391.4503 243318.4466 718068.7317 564302.8821 899293.2956 252486.0477 0 1032553.465 841636.6798 330263.4571 656298.1798 504095.5228 293404.965 288764.987 152346.433 155678.3284 806509.735 1178582.284 1324618.926 762286.6556 656057.4698 942211.8479 517781.5024 374127.7827 246518.9648 695142.4402 339801.9008 2147840.272 1619694.151 1106474.537 67998.03248 1893274.011 225131.8661 730794.8936 0 0 1167738.958 0 253.9975_39.3 - - - - - 253.9975 39.3 4 254.0323_19.6 0 0 0 0 1960646.77 83530.00983 0 0 1729206.958 0 31445.71913 0 73490.78352 0 0 112360.2933 0 0 0 0 0 0 0 0 55256.31171 45524.00072 11057.55117 0 8954.255712 0 0 0 0 0 0 44914.83683 63588.60354 326202.0204 0 0 0 865920.9191 0 651216.3136 0 43525.86226 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76890.49839 0 0 0 0 0 0 0 696728.0992 0 0 642287.5555 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 49972.45937 0 0 0 0 0 1650489.22 0 0 48932.71601 0 0 0 0 0 0 0 0 0 0 0 52495.04699 87200.44539 0 24569.2593 33968.6728 65164.72874 36130.77156 0 0 0 25221.81092 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 119939.2129 0 0 114854.5767 0 117221.7892 0 247526.9187 151446.3403 115328.6413 0 173668.9841 0 0 0 115674.7523 126110.3943 0 0 125366.4254 110181.3715 146320.2783 121890.6115 134703.7871 0 0 122041.0453 0 0 116048.5748 135230.3056 0 0 0 0 0 0 254.0323_19.6 C05656 5-(3-Carboxy-3-oxopropyl)-46-dihydroxypicolinate;5-(gamma-Carboxy-gamma-oxopropyl)-46-dihydroxypicolinate M-H Unique NA 254.0323 19.6 3 254.0768_20.1 0 0 0 0 906323.6549 930412.2643 30392.60579 158325.4252 473550.6727 450201.4994 435831.9637 595022.2931 507176.8673 141416.502 253223.1841 254111.752 248742.1805 48806.95044 74637.43491 44284.04889 198999.5972 729017.8665 166706.4618 217084.3587 899718.9244 955996.3392 115586.0175 272830.7899 208381.6207 421926.6237 182707.5275 210517.1703 0 80630.49725 109826.7124 819074.756 441272.886 280969.5652 91877.60063 196262.7502 171043.3116 353869.2552 225527.205 166340.7883 811510.5215 796805.1801 0 0 0 0 0 0 242642.4081 86717.30026 110257.9001 104125.2664 377878.4943 144784.2971 296439.4484 349232.7664 292603.1055 163630.978 604162.4072 326396.7024 184982.8288 210248.9213 0 218029.8382 209578.8538 251919.9469 89425.14483 691990.1876 104530.2712 0 599702.1846 209772.5668 108620.6469 0 99424.45375 431642.7895 102971.2614 277463.8554 464470.5793 657884.3062 118772.9959 794025.1902 402383.8672 202687.224 188213.2157 669323.0193 128376.6065 769073.4504 763382.0133 894035.5137 0 0 0 0 0 0 0 294790.408 187847.3687 100854.3616 440770.5935 121910.6216 238039.6669 110424.0808 127626.2036 1053135.818 923408.7192 70545.38195 556375.0855 299522.7251 153953.7232 114762.2197 207633.4508 355305.0265 223294.6165 273702.7534 459761.779 45756.42138 214881.2693 121403.5098 831997.5603 558345.1038 255497.3078 309661.4734 932238.7004 635136.5731 494643.0498 198195.8511 342377.3811 65938.64378 799260.7227 151440.838 0 202600.2678 121071.249 140917.0684 479110.9514 498311.8709 0 0 0 0 0 0 0 0 133625.3895 0 0 0 353553.1011 77638.736 169793.5886 66450.52717 197235.5225 518389.5425 477590.7961 391342.5919 767204.7639 329413.2827 421162.9324 482112.8412 121038.6545 0 157661.5066 365219.0077 392433.3751 176405.9813 0 413530.8111 481912.1602 1249082.704 444497.146 132994.5404 605282.0386 507939.7248 620742.1613 312643.9322 275702.7749 376926.2027 874536.9613 468915.9015 453924.8347 0 0 0 0 254.0768_20.1 - - - - - 254.0768 20.1 4 254.2193_240.6 265955458.8 178379541.2 212805061 212382992.2 5243341.38 5299217.252 8918060.914 3073358.709 7466418.094 3791358.761 3923114.147 3975768.142 5797457.581 3693083.574 2476770.06 3556976.093 3795660.732 5241192.136 2497239.869 3868347.474 3209119.053 2767227.479 4100490.724 12255166.27 4956913.794 4988093.506 4493583.26 2441066.487 3943982.462 4676151.357 3244522.627 5688122.493 5362704.284 4608311.11 6430442.586 3166505.809 9026523.866 4504524.008 5615203.413 4153819.094 5984119.191 5376078.851 5210550.978 7734029.843 8178400.511 8183358.2 203266554.8 203746542.4 159469052.6 134156184.4 252195752.6 261114688.4 9417190.881 9507408.172 13870584.07 7425149.612 7317246.431 5670451.681 6193783.556 6352574.358 6423364.475 8286890.411 10621605.2 9811550.879 6237188.866 6577089.089 28490951.42 18318081.7 5072006.802 5443093.234 6857038.492 7568879.553 9840557.648 9839071.827 6379393.473 5331366.743 7270181.728 7829756.612 5170433.275 8292269.961 7537579.501 11137026 8096391.132 7383045.863 7136748.083 5763895.293 8175507.012 10220516.37 7011861.236 6357320.928 7195869.534 10955854.37 9907419.219 11008297.84 245901097.3 252631276.3 123187616.3 153176314.3 231734835.5 234477146.7 6650366.15 4404660.553 8720391.812 7141162.094 6080651.103 6900541.43 7126546.904 7408480.965 5785739.18 8694824.782 6636408.061 7121334.438 4477022.796 6502778.344 6361870.985 11943022.14 6752406.905 7588281.343 7512686.426 8861340.21 8117754.733 9454981.657 4917209.228 8108398.237 9662188.76 7456140.835 6057121.416 19878329.79 9495529.93 5617808.131 7249010.15 7866144.963 7890782.712 7673390.308 12438247.97 12962625.41 9683092.402 12577716.12 6702166.746 9944419.059 5989399.918 6798385.577 255844192.9 251306094 155982999.7 125391018.9 179927868 181627570 5682730.324 5953919.197 3266899.837 4277428.668 14962472.18 5164059.866 4918778.137 4794905.707 5182967.252 6233898.64 12125782.23 4982316.817 5143684.547 5204966.833 5386325.359 20839816.77 5109441.518 8152511.266 5631542.717 7084621.675 6041906.285 539137.3324 2425640.031 1480414.465 1662953.467 5129158.481 2712573.933 948242.7694 1639490.38 21533969.25 2300735.45 883872.7149 1365566.588 1360593.326 683011.1156 12063759.17 11603310.14 2454196.948 2442293.067 217276455.3 209683832 145893160 297462656.6 254.2193_240.6 C08362 (9Z)-Hexadecenoic acid;Palmitoleic acid;cis-9-Hexadecenoic acid;(9Z)-Hexadec-9-enoate M_[-0] Unique InChIKey=SECPZKHBENQXJG-FPLPWBNLSA-N 254.2193 240.6 2 254.2932_227.3 2242257.225 1552634.297 1786745.767 1777761.011 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45758.05935 0 0 0 0 0 0 0 0 0 0 0 0 1395619.646 0 0 0 0 0 0 46393.49805 0 378494.2191 0 1512151.325 1182889.833 0 1735657.971 1771204.738 0 0 1061627.256 0 0 0 0 0 0 0 0 0 0 0 263943.5072 177853.1698 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308005.9503 0 0 0 0 0 0 1477987.701 1466946.304 705095.8523 531908.1327 1577375.913 1180571.043 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 1930449.48 1663987.821 514856.3572 813071.5887 1321565.507 1397359.935 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 1085996.698 0 0 0 0 0 0 0 0 0 0 0 0 0 1936159.226 1893294.952 1146212.075 2734655.863 254.2932_227.3 - - - - - 254.2932 227.3 4 254.6214_38.9 20354491.51 19821861.26 18017928.93 17666697.32 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 18265734.17 18218194.28 22340357.78 20629109.62 22540517.74 22871678.37 0 0 0 0 2451651.113 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1201890.444 0 0 0 0 0 0 0 1872242.95 0 0 0 0 0 0 0 0 0 0 0 0 0 20142187.71 20588268.42 18299094.43 20670832.69 20364648.81 21128011.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2459872.118 0 0 1262265.651 0 1448913.289 0 0 0 0 0 0 0 0 0 0 0 0 19953724.73 20071476.17 19835811.93 19571286.73 18712985.26 19297828.27 0 0 0 0 1578839.291 0 0 0 0 1986975.28 1379404.293 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2392841.244 0 0 0 0 0 0 0 0 0 0 0 0 18544117.95 18625240.42 20096077.32 27045068.07 254.6214_38.9 - - - - - 254.6214 38.9 4 254.826_197.3 280607.849 35945.58082 32236.0354 0 72043.38435 226533.0508 295344.5528 355693.5297 461241.9736 659248.6422 464727.3412 408823.3552 447590.7172 533727.7946 412357.6304 384028.2732 443416.1186 207297.7086 468545.5822 386693.4149 445858.052 233962.2679 411120.2894 280644.2604 354582.2281 252908.0426 213457.6977 330863.329 210659.1912 35152.39415 400482.5606 228937.9265 297998.491 217305.0247 274641.7667 107442.3692 127688.397 495334.4573 270928.8818 204982.0301 191234.2512 302720.3378 266662.2851 132208.3652 176603.1189 316889.7563 0 0 0 0 0 0 0 0 206928.4056 223106.9916 352024.4509 378262.9029 509894.6849 288515.6287 550710.9685 233578.7513 459686.6762 370817.1806 163873.5966 131361.1999 303878.6526 423526.078 427195.7916 378708.752 260943.0039 431310.9324 301920.6284 383544.7596 398433.6733 454257.6092 382004.7453 0 379136.8853 0 499705.5353 431572.0304 364741.4848 486932.4013 356280.0533 334251.2267 404356.2536 293953.5537 372468.5518 343453.7716 341497.4347 240351.6927 269877.7019 369905.6575 0 0 0 0 0 0 0 0 0 0 172301.3343 151767.3737 143947.4636 388831.3331 341103.671 241878.0845 271824.1639 384111.1605 303012.788 431892.3954 389582.5053 267829.8171 444801.7277 236270.7913 369481.736 456390.748 182533.7515 204754.9694 420574.6956 404888.7912 312658.784 469624.3978 469747.0969 471854.8723 397595.3929 303746.1026 465088.5619 342107.7302 453752.1404 227298.2005 367174.0704 296502.2448 277846.2147 262441.4238 308673.6541 289704.8276 402816.7311 245330.942 0 0 0 78849.85477 168564.7187 517402.5779 0 0 0 119546.1954 75430.719 154678.4068 192677.1399 449981.7407 0 75751.82294 257855.9835 329993.9905 547195.4806 615914.5907 517876.5884 578394.6466 0 435915.2856 466552.0419 301285.7692 275208.0199 296871.5457 338224.6681 285670.1788 75634.75379 200901.1278 450695.6235 369254.2033 101306.3448 196126.618 538707.9676 154417.5099 221186.5825 144725.1403 340896.2338 480462.7233 260131.9032 87180.63846 246692.3654 90342.93887 0 0 83902.22458 254.826_197.3 - - - - - 254.826 197.3 4 254.8271_42.8 969568.1643 825942.1543 385706.9013 454859.2221 1395378.397 1440473.056 1313985.049 1112395.199 1129284.386 1614246.847 1417446.998 1302032.799 656572.8013 1429619.312 1583148.854 1123262.981 1017095.747 1186573.773 1195520.754 1338691.468 728485.3103 2050154.639 1153000.067 1372439.957 1334509.584 997136.992 696454.9914 400947.8768 1113695.204 1268776.057 973082.3867 1332526.07 886467.967 1254247.571 1269912.372 967068.9052 967252.0649 882902.1248 1101469.006 1134436.858 1537593.239 1316061.162 1383615.646 1373282.401 1233057.186 1120066.175 509320.8391 613090.5821 803005.0725 2501175.263 167173.3511 715585.8932 934242.6317 1053688.482 1450068.121 1012029.577 1339917.968 1382347.764 987010.7136 978186.2277 1339596.392 1427953.986 1961899.253 1237040.789 1453911.624 1096544.883 1171546.728 1089813.683 711948.7987 1410259.596 1188007.126 1503503.28 1065845.924 873234.8213 1205244.902 1513745.053 1138827.071 1057247.312 1196483.069 1028226.793 1178859.036 1322299.816 1318847.638 1246790.262 1349524.294 880691.8992 0 1039785.689 1130869.177 1164036.527 1164803.363 1048855.514 1257389.702 1163652.907 453555.3122 230010.2522 0 1316582.612 0 470583.1386 888723.3551 947497.8477 1320904.056 1195323.98 838656.9464 1262423.158 940224.9203 1399174.484 1460171.656 815333.9269 936586.9455 691446.3342 1586685.619 793776.7889 680670.1398 844091.0255 1206266.832 1311884.245 1016377.154 1380834.359 836791.3293 759497.533 815419.8464 1098754.012 906228.8962 1041645.234 1265201.075 1172126.17 1449177.857 1004797.03 1035704.273 912076.5975 1049439.29 769086.8305 1341308.406 1115644.301 1167884.169 887322.3074 1568997.446 1309506.133 1096180.747 1068977.538 1057898.683 3556833.344 1300911.601 1732497.512 452675.0376 825347.0003 849056.8634 970529.635 1426159.777 1078811.811 984121.0007 1039711.822 1363311.823 1255536.725 1272719.496 975728.3535 1108576.497 894477.9147 1809908.651 1693406.46 1420376.838 1295530.449 1695114.436 1063502.591 986636.631 895843.919 870796.2748 784188.597 553044.126 670068.4466 496138.573 1029304.977 1357509.598 1281750.929 1137758.374 604531.7601 1614156.813 901362.0303 945338.9932 665491.1095 1178576.687 1032170.575 1262418.959 1075572.255 1098619.813 549601.3626 1898667.409 1926707.186 947667.4095 254.8271_42.8 - - - - - 254.8271 42.8 4 254.8366_29.4 0 0 0 1590350.732 848754.5218 779975.2235 1781796.503 1638484.765 902326.5055 1259795.25 1086885.644 398146.1258 3605741.211 1425643.972 0 1384028.818 2466029.586 1697597.131 2298951.1 1096604.37 2583346.87 1332438.471 993505.1222 1253150.256 823804.9911 518701.7656 787162.4135 2738212.062 910075.9168 1290229.133 1742230.76 1943232.559 2164560.582 1207537.939 1963256.492 1468387.421 3415880.057 1710536.114 1219562.928 1469874.997 1215917.154 1004517.535 1869593.127 1109300.173 1203446.239 720043.2081 0 0 0 0 0 0 826665.2398 2418312.325 1900979.846 1186384.64 1891055.58 1898548.152 2372693.067 1568314.228 1571579.83 1761938.985 1327836.748 0 1465124.31 2158839.798 1980137.545 2552737.536 1235037.859 1964331.323 1893819.184 1620208.907 1814216.689 1167272.793 1313643.751 1433250.425 1267756.093 1947448.239 2077492.487 899837.886 1404176.685 1110767.467 194830.0323 1408177.451 1452694.835 1776264.006 2791658.558 1609699.556 1368935.841 1293902.667 1919452.013 787929.9787 1220419.425 801129.4175 0 0 0 0 0 0 1240165.257 1049383.586 1020108.288 1344583.501 903354.8234 904699.618 1070943.639 1714344.047 1767802.717 1465399.571 1714179.759 1961678.146 762710.5303 1148556.955 1068238.931 1850787.652 1957986.197 1617771.067 1225016.223 1106990.281 722669.0648 1315298.376 928929.3535 1087142.403 0 1556480.235 2565561.45 1696486.274 1311446.171 2417566.268 1619192.714 1728568.581 2054835.342 1171905.784 3140569.089 1192598.032 3721198.308 1915854.593 1240497.865 1204958.702 2180461.125 1561293.728 1206235.211 0 0 0 0 0 1056602.52 1149123.916 1235161.419 1407662.866 1787869.962 1798908.391 1325518.417 929431.438 1747071.238 1203322.946 1777100.382 1178447.395 746576.2982 1422629.768 838311.7135 1273180.412 1553870.992 1304925.154 1311994.686 2190711.651 1503404.028 1405065.231 3643373.659 1426733.896 880991.8531 899897.2435 1985179.702 2192579.831 2546277.165 914872.3734 1924387.487 1305953.333 1057436.797 941912.3227 1337415.809 1441306.913 1891914.004 1550027.665 1660185.506 0 0 0 0 254.8366_29.4 - - - - - 254.8366 29.4 4 254.8571_98.7 410081.0873 1253438.706 607132.2432 608592.8004 440926.6657 451669.4035 483611.0438 485681.8838 372842.8877 392020.7516 240163.3674 482491.7984 223327.0319 360090.703 0 426466.8483 477608.6772 358823.5558 393322.8886 313939.7554 418486.2681 343993.6619 419128.6428 359919.6177 422926.4351 474733.0709 424198.5195 283824.241 487644.5345 540798.6009 428482.735 499910.7254 478333.6966 351252.8719 241502.6409 416017.5528 318298.673 0 404562.1386 428200.8844 268854.495 269176.1654 408976.5463 403685.0315 370042.5203 344542.6588 415128.8539 419816.2038 906671.6294 1475948.904 622496.3933 595229.2176 394235.7025 437396.8382 394913.158 471325.7968 521758.9175 538245.0361 476416.5554 327148.3295 481027.5179 472194.3506 523601.8263 414627.2374 365539.3908 364357.1243 398487.0231 417353.6679 372386.5308 411028.5624 440146.8484 502932.4607 335273.2852 373768.0973 394367.3388 425807.9195 533742.3352 379008.5358 407886.5137 425614.7708 437780.2649 465414.054 333621.0646 480364.4152 391840.0031 421052.8131 415239.2849 471500.9018 402514.849 407825.0014 482974.5875 395199.3953 405046.2855 367517.6267 453579.9062 528493.695 0 1274690.714 562367.0317 413518.0642 346781.3155 350717.9835 422146.7824 372856.3153 389763.3581 425511.9914 374850.3807 468138.2706 364581.5707 333300.3419 438670.3166 352205.925 423321.473 395270.3079 451146.65 506361.5854 482309.7385 416136.8413 512946.1181 444675.3352 328808.3248 325150.8975 325300.8104 413950.7979 465799.1818 410656.2941 429168.9712 444509.3123 314546.9091 441901.7228 445984.7237 426013.1927 468734.7897 347544.305 323792.7314 480454.3985 447653.4557 450906.7894 424410.6909 447077.5216 389377.6121 309737.1663 395398.2932 366290.1302 1145096.604 1164992.589 536901.5904 450923.046 442700.5318 422181.459 536446.37 407021.0391 565939.351 513175.5842 519984.0095 502566.3488 504155.2872 478340.7726 539183.8096 509098.4813 528128.0199 254427.1303 322759.894 481245.925 305698.0495 454242.6376 527411.7996 455223.4261 456910.7492 415078.8991 150408.2469 233076.8852 350869.372 329686.0751 242138.4731 372595.569 370868.4842 308620.5339 459797.805 369079.7178 218114.2542 178865.8947 382325.969 350816.3564 429941.1064 285059.6917 321337.6488 544887.0638 531740.2168 755688.2682 495522.4119 254.8571_98.7 - - - - - 254.8571 98.7 4 254.8802_106.9 490369.2957 218044.5479 0 0 0 0 261854.2798 108575.6112 406909.636 0 0 0 0 0 0 0 262642.2563 0 0 201808.4904 283473.009 0 0 0 134787.0181 0 144209.1699 0 0 0 315035.5393 0 0 0 0 125068.8248 257361.9334 0 83171.80679 204364.4616 0 0 259014.3729 222534.6932 0 0 219086.7458 0 234938.7198 177010.5566 229470.5959 122163.2759 104084.7887 305619.3117 243663.2676 304474.6365 243749.3046 206672.1161 262963.8633 323133.9694 105307.6619 311148.0525 0 0 0 439296.605 305969.3869 205942.3308 95747.22498 287207.9567 322675.8699 316709.4873 264239.8883 372785.7595 320638.1302 304876.5251 111095.0874 401860.9288 333566.2485 316689.2208 365162.4945 232235.6355 204398.6349 85799.23893 259006.9238 283113.7403 280572.7794 146763.7538 174407.649 286370.147 300198.7864 122348.3511 221249.2778 375948.2902 77041.24088 218622.2799 185740.4492 162521.1341 315328.9605 216492.5097 307227.5832 187793.5567 236044.6554 298563.6885 232968.2454 317775.9286 154829.7569 372987.8716 188899.923 148660.382 171140.9995 237279.5871 138473.7806 221835.8963 522095.4819 173803.887 204168.2014 399715.7243 336141.0465 263173.7023 268231.0752 167923.3438 309491.3898 334477.7985 310188.8127 91302.98298 347768.9886 309815.4448 266224.047 210727.4991 461823.7005 210252.3357 263231.8209 188177.1393 217957.0978 325192.9157 302413.6039 153058.7254 344882.4326 272855.2004 150359.9101 285121.3901 256991.9992 185548.7707 235945.3255 309844.9422 152952.4977 120918.418 192533.8254 323126.1674 281906.5605 137279.1616 79320.36025 210334.9708 382976.944 92080.51779 323798.7829 271767.9288 343126.291 315072.6437 409243.2762 183914.2999 273966.3487 319043.5868 173222.7838 287197.3371 230600.7915 299359.1181 334464.9015 209491.271 184573.2398 385348.402 412287.3496 142004.2155 169404.2257 829921.5567 315825.9172 260922.074 280129.8509 235339.8001 333417.4633 159372.4868 251418.101 224672.5652 155385.9144 162485.4964 177736.2849 211798.8165 211916.3149 244771.4878 105618.5091 254.8802_106.9 C11149 Dichloroacetate 2M-H Unique NA 254.8802 106.9 4 254.8812_19.8 275655.3471 164541.9446 107035.3702 44650.76166 117982.141 0 90642.26449 116478.8013 123058.0671 120664.214 0 141737.7812 0 150419.1691 0 180987.0767 145000.1242 166186.0429 157129.1392 129667.3357 111904.4673 75727.12365 122188.6196 100341.6783 103789.7842 0 62551.9948 0 0 72573.9404 67250.01121 64118.37265 132388.1891 190941.6752 134557.9775 60323.63678 93602.82235 0 83984.95914 61549.28955 86082.93196 89085.46205 180834.9872 96358.62599 0 0 37870.25268 0 211990.0272 366751.0249 144213.9876 140652.5749 85192.47009 86399.45343 103547.468 159092.5805 135712.8897 120640.7209 107054.7559 101219.7826 129983.9373 82558.82032 0 197696.9448 241641.8362 133169.0234 115438.0528 114689.5385 81831.00077 78667.56459 81579.79796 80137.21248 90338.14797 77472.99812 103867.7595 110857.82 93668.09754 79564.4446 75691.3366 82514.24695 88296.05058 65942.50249 89778.43372 113648.7501 90009.57851 122409.9656 96113.90236 66790.98854 66861.3508 88702.62345 85091.86161 117863.7996 116738.3218 83914.8061 156727.9629 133166.7947 204592.7644 189882.9694 134529.5865 195876.9353 90616.50451 55131.57756 89612.22078 91812.97035 117188.4133 90894.37515 73332.45706 76897.52326 73668.51128 66676.25632 111853.8613 117674.3343 80258.77064 106522.4828 74753.19413 162393.8759 110189.1058 88463.00706 81077.21957 91309.06534 174533.4376 136207.3891 99797.5197 216853.3476 182736.2635 103104.4624 95107.21846 93869.84781 142556.4512 123073.7699 100410.7393 131001.8988 121864.9621 130566.051 108424.9094 73431.19282 66851.86492 59541.18713 168037.6825 67897.75872 165897.2322 128172.414 223103.3212 103547.3628 196172.79 187557.805 120653.7425 113437.6818 96877.52801 83683.59052 104135.3753 59447.72378 54129.86927 56520.95147 101866.9127 71361.34823 54560.06541 85929.78979 170288.6496 91730.2449 80476.64271 99621.05594 117775.2645 137172.4522 148914.1352 104376.8469 226827.2458 107687.9186 76280.51778 77447.80158 119432.3417 175339.6866 127977.0098 93649.00189 112244.367 155629.7847 76219.20798 169863.2487 118515.0923 94148.38562 158636.3625 70740.37244 111891.9213 81363.06596 102025.8387 156099.0273 177781.4607 96085.98082 178918.2609 218547.3401 115520.5024 254.8812_19.8 C11149 Dichloroacetate 2M-H Unique NA 254.8812 19.8 4 254.8945_184.5 458171.8848 0 0 0 0 0 0 0 0 0 0 0 0 0 152768.2499 0 306318.201 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 53088.55864 120354.4029 0 295690.7187 82338.37576 0 0 317536.9684 531005.5845 344790.0149 353738.5489 274546.016 0 299471.6463 0 354911.8325 136542.3541 201187.8522 237241.1112 243667.0076 278412.3408 0 0 380023.6952 317721.0512 273782.7173 0 229777.7462 0 319228.8886 0 316569.0681 282724.2163 305433.4273 183842.4462 227192.3796 0 194788.3371 0 0 0 0 0 0 0 0 358560.0543 0 0 0 0 157883.9573 243429.9341 350728.0288 267086.5962 0 297572.0612 265824.8735 181895.7579 339281.3083 337381.3887 0 0 380025.765 297152.9753 148368.5718 396060.104 390665.5699 402142.5896 308561.7421 293948.2763 234723.059 362974.9673 0 472727.4571 296592.2806 333718.6933 346649.437 333027.2335 547537.6284 357738.308 202021.4464 0 228803.7107 230798.6741 150009.8319 0 0 157532.7125 0 0 193135.8428 91159.12572 268327.8237 317710.3912 256205.5724 367713.7756 332441.7686 255982.1034 241410.7951 0 514052.2267 282847.5019 416927.1721 209746.3057 298482.6419 323835.3876 343429.4126 285161.4417 418412.676 422602.4057 427493.6147 302406.2176 231039.5739 164333.1376 372529.3442 235169.984 409656.2694 357902.9532 349831.8621 234467.0924 283809.9565 278367.2938 0 289249.7944 324084.907 306764.1768 457324.8423 330839.1946 269957.3897 154192.2904 0 131421.6788 0 254.8945_184.5 - - - - - 254.8945 184.5 4 254.897_30 0 0 1562895.558 0 2131998.419 1875278.076 1931170.943 2192202.242 2771275.412 4737683.459 1920660.518 1425466.53 1605191.674 3046109.057 2662265.892 1032494.001 1171485.788 1135803.597 1234397.925 1542244.64 1160134.591 2872375.038 975866.0806 1051415.242 2194508.477 2084304.24 2568669.44 903344.4558 1757370.915 3250111.56 3585663.014 2619404.219 2057057.447 2306881.773 2568633.684 2849887.177 3488287.471 3015322.116 3356889.105 2431143.116 1864404.25 1803875.876 2059939.554 2159714.16 2116197.885 2431924.582 0 0 153891.2447 0 0 580765.7862 2746930.748 2747428.229 3200604.825 1889327.019 2782903.921 3142490.487 2356764.192 2758730.017 1678873.823 2890954.336 1356820.155 2284974.022 1804386.226 1493134.827 1425079.026 2681987.465 1434289.356 3145761.221 2215352.787 1807009.826 1819205.041 1143763.747 2219733.066 2464823.577 920123.6352 1561802.285 3238801.167 3845918.755 449851.637 2220234.217 1405019.126 2933495.073 1717013.077 3133466.101 2288482.078 3267339.447 1570337.753 3163807.138 1455604.375 935035.8304 1386119.336 2543412.517 0 0 0 0 0 0 2271934.549 2506360.885 2573931.243 3190000.108 2260573.891 2599448.218 2863892.05 3118311.211 2965585.885 1347696.642 2415253.366 869811.5267 2647995.317 5132836.168 1729610.847 1334607.913 1702213.717 1362419.244 2407898.209 2824863.134 1248545.632 1168580.339 2166429.073 1622811.16 0 1386655.114 1850792.108 1661546.013 1797829.129 1392359.744 2639795.373 1604714.6 1711289.847 1736656.923 1630388.027 1728787.903 1114021.986 2058675.93 1961098.723 1705667.13 1913755.186 1395965.513 0 0 0 0 0 0 2908383.784 2785614.959 2074401.255 1237318.233 4204490.345 1263188.854 1869814.397 2857697.392 1496125.056 1816420.209 3540865.326 2043153.686 1954234.044 2285250.716 1530899.234 2182631.259 1355768.79 2071228.003 1894114.58 2170655.06 617035.3478 1745065.031 1978444.06 1725002.001 1888095.323 2192782.88 1761598.319 1960064.612 2161922.09 2174086.977 3558766.263 2425744.844 2521935.985 1959020.554 2182060.665 2042291.007 2081273.095 1958597.222 2009271.778 1236507.078 1451837.91 0 0 254.897_30 - - - - - 254.897 30 4 254.9042_30.7 8638019.339 32767843.18 21693727.88 21634626.49 3454807.518 3126292.606 3195100.939 2883945.067 2620113.08 2429085.988 3707818.467 2204801.959 1373298.546 1681773.087 3135518.968 1884887.587 4218923.248 4846227.179 4797779.827 2780017.39 2373042.089 2603333.343 4964765.634 3879245.605 3537730.656 2183587.585 3818690.765 2287405.493 4792672.179 2014700.549 2643850.824 2545934.388 1497014.928 3962744.366 4659387.074 1693684.796 1374627.499 4096081.344 3372044.015 3521347.831 3278745.278 3797727.723 2169707.715 3883978.764 4152815.991 3746814.229 23581861.42 24542407.74 31307916.38 34004273.57 24794427.21 25607212.23 3247507.876 3739063.952 3081256.322 3460372.768 4803632.308 3478972.037 3013502.202 2210012.393 3735299.169 3795617.43 4566573.664 4657663.637 4119539.659 4641376.183 3844626.825 3795742.691 2716332.909 3167460.785 2987429.844 4153377.278 3183846.682 3981499.057 3075569.391 3223929.703 3178479.372 2709417.974 2960982.017 2692410.503 3736162.431 2718346.241 1901760.462 2307941.261 2564015.03 2282293.908 2586535.265 3087638.975 3213096.01 2150408.784 3267974.077 3315598.024 3279027.687 3362929.485 21640283.61 21737287.69 30396991.6 30747861.24 21908972.16 24995750.59 4322497.673 3894583.408 3096357.634 2867032.451 3101248.034 3591484.259 3605354.369 3717542.597 2474927.617 3036371.979 2891765.053 3053091.285 3291952.903 2445148.264 3468308.596 3048333.767 3060473.651 3141149.193 3843943.666 3720165.375 4167203.244 4584169.765 2578941.019 3311942.139 2486381.003 2294546.12 3534034.75 3075302.927 2472487.422 2278764.926 3047829.851 2679992.706 2867506.684 2516450.281 2527904.701 4106709.531 3049067.551 3065124.863 2962771.623 3661060.882 3609350.146 3008311.117 25759336.98 27660574.41 28397095.7 31648050.93 21894398.41 22332218.07 3772047.873 3715759.094 3239486.724 2984570.079 4904478.332 4200782.933 2799372.576 2757703.299 2952213.629 2952152.656 3653730.358 3179863.858 2255414.966 2301559.781 2626939.503 2822693.813 3189422.619 2893580.294 2859146.34 3737724.965 3820532.816 2161466.468 2528239.555 3258030.284 4047538.573 3462632.12 2850096.481 1824228.051 2824726.694 3606014.898 2422015.431 2354657.537 3004758.883 2220862.133 3154848.326 3352826.611 3410101.513 3597761.432 2823417.993 25146819.82 25565249.11 28742091.18 4971774.912 254.9042_30.7 - - - - - 254.9042 30.7 4 254.9052_263.4 1059053.313 0 0 0 0 373366.2308 2098419.667 2385388.341 2572485.803 4315667.682 3634810.125 4318141.722 4624949.476 3764327.016 3469257.37 3643952.143 4229765.13 3892235.736 3932907.883 3706802.612 3830664.64 3184685.014 1412131.911 4212985.736 2866459.149 2673630.316 2127252.001 4146805.985 2230167.719 3530195.155 3585032.695 2860242.321 4564329.864 3210264.572 4199459.119 3425590.811 4150505.964 2327056.359 2835241.729 1849156.659 3419878.871 2730247.562 1193523.751 2083677.129 1596971.496 2454913.77 2033832.3 466517.5489 0 0 0 0 0 0 0 589957.5804 1333008.53 1424595.554 2690507.705 3096923.953 3316725.106 2466874.934 2900113.494 3388447.983 3720962.914 3228970.028 4031448.429 4395090.849 3999154.166 4502347.823 3754303.421 2131161.336 2064996.362 1548513.397 4127254.35 2754660.215 3860657.405 3961602.995 2264101.51 3740587.646 2585045.515 4071616.363 3683434.795 4302200.383 3661356.312 3899386.547 3956181.758 3933093.915 3926528.627 4133281.862 4492347.087 4446504.012 2237047.688 1759994.654 1104802.188 1193085.162 0 2691.873496 0 0 0 0 440642.8523 1370179.597 1367817.458 2985962.427 3173193.001 3817456.614 3531498.127 4062922.205 3698300.874 3515476.841 3732133.269 3208173.591 3535849.283 3797645.799 4166784.119 3538627.947 3787514.802 3698776.347 2155394.569 2101983.915 4108755.745 4220541.985 4219883.514 3312720.535 3685684.335 3811998.073 3969274.204 3824255.417 4108929.351 3944765.022 3747280.371 4219820.355 3231032.222 3820624.919 3672521.39 4302864.152 4250564.445 3470600.4 1525676.27 1502246.617 404560.7086 554348.472 494871.9803 0 0 67192.2403 0 385034.2292 258800.2303 892876.1394 2253685.999 2961286.719 3116687.312 3580935.251 4094490.026 2646095.963 3878520.866 3841258.993 4680429.705 2795115.177 3909195.756 3044534.267 3517458.748 3807013.31 4032066.181 1651956.467 2291732.315 3855529.24 3388091.015 2794451.914 3936179.076 3843937.088 4081499.448 3680037.685 3188753.914 3488977.634 2843796.72 3433442.107 3211219.615 3397350.033 3349702.162 3783687.226 3260351.143 2097747.364 2515766.863 1506457.958 0 191873.3077 0 254.9052_263.4 - - - - - 254.9052 263.4 4 254.9155_34.4 6730820.615 1991532.324 1885342.881 1731444.039 9109676.366 9169516.756 2078970.364 2855347.847 8023475.98 3122504.334 4256208.871 2244158.113 4513362.209 3096791.469 4324649.623 3849868.911 3126588.207 2465841.582 4964710.42 1438444.029 5373101.833 5376071.759 2435616.601 3943725.201 8428817.477 8190082.205 3670003.859 4314337.317 2754487.656 2911782.867 2603920.11 3321917.603 5021137.724 4961008.494 3514805.369 7472903.39 1276628.729 2814549.499 1724021.154 3759696.543 3370613.892 5020135.66 6092384.056 5102101.702 10220219.75 10239394.77 2019090.107 2099132.269 2183774.767 3183251.676 2391371.485 3097505.984 2997423.138 2943926.698 5980618.081 2696799.202 3239422.772 3520176.729 4024029.241 3607177.473 2449605.886 3489935.003 9470549.922 3611015.143 3088807.081 2006637.886 2136794.56 3515742.771 7637617.704 3958780.496 2974636.419 4700702.934 3079320.563 3428566.877 6846002.468 10746721.11 4544290.578 2400634.325 2168892.648 5575228.003 2249556.217 1844496.358 5428679.238 5424375.805 4814964.518 4784350.738 3719773.464 4451271.163 2973080.155 3158828.37 1968622.09 6875225.651 10551064.68 10277051.19 2259854.893 2579758.097 2240163.41 2034789.273 2319125.889 2183433.433 2512717.756 2408773.181 3472118.964 6084696.943 4723983.428 3038118.097 3255929.354 3050130.487 4294274.575 9390064.476 7723639.483 2073913.979 6036519.575 3791056.169 2639963.878 3186191.375 2913516.78 4836394.445 3615276.517 3351470.198 2596549.886 2539128.312 3546063.069 2581784.309 6024947.532 11804740.51 2827193.558 9203013.73 9385718.953 7646795.296 3677162.562 3120978.193 5486602.985 1345400.814 7951356.147 2215607.006 2785296.238 2723765.333 3522801.398 2987970.419 6877691.536 6703552.277 2176705.2 2355536.943 1976090.968 1915565.77 1929826.983 1990378.753 1863422.1 1815363.865 3850831.036 1390603.082 3761485.146 1819270.625 3858880.447 4314271.955 2960812.134 2824756.772 3470010.931 5203069.911 4850801.678 7172930.213 3301340.346 5991319.318 5320327.252 6262303.788 2221119.846 1818559.271 1974135.719 4329086.928 6470999.926 4052656.55 2142986.318 7463340.408 5215748.813 3955222.77 5995600.828 3691387.645 3683149.186 3773289.745 5324115.565 3774645.534 4015047.46 11992098.11 5261056.656 6938256.93 6770602.517 2520877.356 2371432.407 1955227.95 12416572.81 254.9155_34.4 C07971 Metrifonate;Trichlorfon M-H Unique NA 254.9155 34.4 3 254.9429_35.3 3806599.048 1181722.124 1149239.144 3182209.373 3605231.198 4686507.933 2379389.534 1296883.328 2368555.754 3723587.063 2936178.738 2074913.24 1194331.261 2134586.24 2274398.195 1766627.878 1177308.155 1218908.571 1278571.079 3061755.374 1900153.788 3069334.167 1149963.713 2292448.156 2695777.609 2308492.274 970347.3545 829563.9527 1955663.631 1867866.541 3224633.208 2881817.713 1894020.526 3019758.248 1614876.274 1084591.209 1486981.345 3284060.641 1555501.626 2278098.086 2223226.584 2750820.581 2534052.2 3365465.789 3229966.822 3202720.082 1756706.53 2833084.72 1533275.394 3267208.438 3483358.948 3120133.003 2972191.35 1975388.494 2208494.212 2759304.727 1534375.98 1749926.752 1445534.376 1958381.881 3562955.46 3136286.051 3812822.772 2022365.029 1364573.76 3430772.262 1246244.268 1659737.059 1980778.929 2272039.528 1224616.87 1610332.107 1789896.682 1830734.591 1363246.17 2184427.506 1983539.165 1172894.959 3289918.887 2592039.823 1309485.951 1410020.603 2088255.487 2481376.086 1405081.132 1537729.708 1132240.896 2871513.85 1706467.933 1555475.545 2534645.945 2030241.854 1876549.123 1720347.262 4103096.245 3768534.409 2859045.067 2165466.088 1158098.471 3126575.836 2583906.335 1805305.466 1890350.614 1185353.349 3396241.604 3746867.662 1905425.407 2171361.391 1486062.234 1361083.749 991431.9864 1337073.308 2962432.952 1304194.694 3114465.897 2132943.55 2126595.97 1340185.47 2156278.247 2211814.814 2787026.561 2928117.672 3540369.051 2526830.222 1367781.393 2505453.277 3269892.592 1121913.623 3013043.905 1304933.903 3720834.667 2436720.171 3102777.171 1831774.705 1854987.481 2920180.441 1719719.523 1225745.978 2287640.722 2207839.518 2921312.47 2722733.053 1467706.595 1058907.802 3161827.403 2584492.274 643463.6632 883513.9635 2147049.017 3119497.628 1910984.85 2308783.352 1568954.579 1826755.547 3110976.811 2803202.008 2505444.909 1975143.951 1009575.832 2514691.091 3825361.363 1871522.591 1524977.164 2841979.733 3149806.728 2846413.228 1987611.847 2803308.878 3184997.039 2384382.838 1219695.869 3566583.657 2414402.573 1864745.773 1541100.642 2208423.825 968856.6997 3473121.663 2644110.478 1246946.578 3194973.557 3178741.434 2788334.693 2962633.497 2896731.816 2043181.607 2657947.974 634318.315 754568.0335 1042699.404 2991318.248 254.9429_35.3 - - - - - 254.9429 35.3 4 254.9603_38.3 683038.3971 233379.473 181256.8148 208143.2493 328236.947 371760.0486 224898.8875 1439565.125 122450.2393 145232.3772 645300.7762 444734.4367 125032.7319 334103.6562 572824.8359 940880.2777 2852642.07 877305.0138 1713781.116 512787.5252 656626.6162 263245.5172 276835.4996 146639.1075 309164.4499 109984.3284 173669.3328 739444.6289 477825.0069 125060.4234 258883.5868 128161.2605 312560.8686 342226.0978 88087.70436 133408.7049 474476.1766 470858.4307 129289.6395 110224.3217 109326.2953 163815.2469 257988.8424 207592.4953 125291.1862 119115.7676 125299.3911 98322.29254 420722.5892 712012.0854 257121.6495 0 77354.14189 349785.1148 135349.347 1771121.43 803119.0354 287599.1732 49650.94115 562541.2009 706575.0589 240824.4264 203248.6696 123075.0462 512094.556 1547644.48 385484.1237 346193.2748 134347.8502 327538.955 256991.555 473612.3715 316191.4813 319751.7598 279872.0217 683201.1569 401618.1513 177157.409 197075.7239 139643.2353 197089.5802 342815.4365 698422.2136 243212.3148 981289.2288 216135.7231 67093.61163 664626.8952 214991.8153 64690.32741 343810.7749 1039151.26 277604.9903 403238.5591 288831.6069 299443.1614 637805.1039 252391.1717 166172.564 177591.4571 267690.4051 198324.1463 469643.0464 392196.0467 235017.1113 186789.5152 129210.7307 147411.8729 198901.9462 143655.7283 990966.7961 1351070.127 393625.4115 588788.2361 245999.761 578114.5179 507127.4814 281225.5237 174386.8488 297672.3443 201899.5615 758371.1733 307043.1193 482922.651 2675933.708 822559.0451 161133.9529 387455.2385 169254.757 1417687.162 128915.5987 375080.1711 356650.6689 212737.0935 317326.4441 217865.6241 296435.2827 262325.0567 399141.2193 214235.0108 358794.9386 248025.6218 160229.4156 377502.6574 252961.6267 243324.0929 77635.50027 266660.9988 210257.5765 294822.2541 543087.7979 438348.057 332028.9681 455627.1621 365635.5689 609335.2306 221429.2102 1000387.81 1108393.455 260721.6435 260678.0412 211058.6006 917752.8724 229745.5662 374066.5496 284562.2236 784196.2681 284832.8277 199009.5264 185722.9554 2975446.611 437952.0401 122528.3594 146656.1754 631467.6785 145812.448 601653.1311 259229.2754 229871.4286 971493.4066 159336.809 404665.0398 214660.9614 153468.9256 183253.356 344461.4731 252859.7406 289179.1249 138866.1938 216022.073 205860.9343 254.9603_38.3 - - - - - 254.9603 38.3 4 254.9802_24.3 8076784.43 8413272.074 2898395.007 6507157.797 1605016.356 1584945.915 0 0 15685441.57 0 137979.3498 1444334.633 1086564.294 0 1966047.326 1254982.529 0 0 0 0 0 1446190.28 1068010.236 0 4376087.127 4470863.863 3995000.346 0 0 2050172.29 825145.3663 0 538044.011 2531335.485 0 5382130.681 0 0 0 1822662.364 711067.612 91155.0025 21209.01694 0 2021377.954 2693684.619 5134351.248 5360687.742 10229948.23 12069197.78 4909077.871 7939370.431 1578746.04 1466491.908 0 0 0 0 0 1810534.791 0 0 144553.0343 0 0 0 0 0 5108789.642 3328175.371 0 2178525.08 1505387.468 2323705.278 2195814.545 7247346.977 3050337.083 0 0 0 0 1604889.714 0 6959983.978 0 3817652.06 0 0 0 3257981.896 0 0 7076084.006 6833833.196 2499060.692 6910523.386 4517067.8 5381580.234 4296499.662 4689475.769 1292930.71 1376629.265 408017.974 1677450.758 549418.4011 313875.0596 2223937.135 360182.1561 402974.6358 20787917.13 849044.8102 764060.9996 520319.4908 334771.5945 334095.0015 287869.511 336492.0825 354175.4768 373101.1453 432368.109 1191766.077 1109535.528 317196.1064 373873.0204 2820082.615 4813649.375 314037.971 3248254.785 1365644.171 3476736.131 3754596.744 819965.4373 3669727.752 805133.8931 5912117.532 327864.3943 332113.9155 631015.9403 525228.4723 423914.4534 4000637.346 4142458.878 3888401.054 2042027.091 6274704.664 7776959.32 4464911.959 4415314.114 1874734.279 1824566.797 403869.1697 893746.8102 978083.9783 1931423.431 1999381.425 312457.6998 236830.8684 112650.727 296712.535 1690796.358 734634.8363 1048466.875 782882.6803 499416.2732 352637.1109 226294.4157 79616.06323 1811120.826 1748451.098 224694.2109 652715.8904 191864.2033 2141523.334 360879.2282 1699762.363 932541.6039 521608.411 136582.1386 1064097.262 5906981.278 318877.3448 235335.7245 506438.9555 5341119.113 4736556.284 5122656.243 5152523.29 3896853.84 1989662.383 8103934.293 12484818.24 254.9802_24.3 C02812 Ascorbate 2-sulfate M-H Unique NA 254.9802 24.3 3 254.9874_74.1 0 8214830.227 16444476.49 16710110.27 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 13321986.61 12709851.4 6813250.78 7458170.582 16248798.12 16474813.89 1095607.191 0 0 0 1116712.831 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1190057.082 1350504.359 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17761846.71 17996907.25 7858485.142 7699834.994 17624390.5 17228175.95 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1419205.492 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17792008.1 17028389.71 7442638.482 8551039.441 18623029.77 18497222.21 0 0 2146565.36 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 15808095.13 15766909.06 7552376.147 0 254.9874_74.1 C07644;C16554 4-Ketocyclophosphamide;4-Ketoifosfamide M-H2O-H;M-H2O-H Multiple InChIKey=VBMZHOCORXMDJU-UHFFFAOYNA-N;InChIKey=PEZLCTIXHCOEOG-UHFFFAOYNA-N 254.9874 74.1 4;4 254.9931_27.1 4680103.893 2997190.893 2295190.427 2180175.996 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92986.91793 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2525696.95 2223780.613 2738484.962 2666164.651 3166196.878 2921540.742 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 0 0 0 0 0 0 437272.7478 0 0 0 0 0 0 3212640.107 2825004.422 2753473.005 1897406.528 2548436.854 2869732.75 0 0 0 0 0 0 0 0 240628.4522 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2141871.037 2594712.257 2272566.79 1894231.137 2301176.379 2262412.645 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2547918.081 2391091.677 1971803.562 5236640.511 254.9931_27.1 C16186 L-Ascorbate 6-phosphate M-H Unique NA 254.9931 27.1 3 255.0586_38.3 0 23123266.08 26883358.92 27504839.79 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 24534501.26 24233145.62 26150922.92 24046578.53 24459474.37 24867601.9 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 22118046.78 23443650.4 25657076.21 23440755.01 24235469.6 27107522.97 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 24126099.14 26995006.29 23019440.99 24044288.79 25837385.04 26400179.92 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 23777018.32 27109636.79 25697698.88 0 255.0586_38.3 - - - - - 255.0586 38.3 4 255.0648_287.9 2336008.641 736227.4795 2520147.278 1791588.156 1354298.734 2094382.646 1451409.199 2476858.211 1708173.814 1563150.507 2076446.469 2348462.211 2260050.933 1930464.028 1862098.231 1994153.921 1931212.001 2426372.831 1484203.877 2179761.779 2515103.821 2014559.696 2329700.525 1645040.859 2018838.023 2449397.997 2398774.373 2192983.779 1931231.467 1195580.624 1455501.44 1994661.698 2245641.481 1195842.596 2026042.914 1168877.951 1312697.638 2371478.799 2414990.245 2184486.184 1062482.985 1706158.543 2128420.536 1456664.148 2110913.94 2642183.361 3727581.081 3244345.257 1741334.724 1550670.906 2760251.044 4884745.075 1880300.717 2149135.943 1621318.283 2069584.588 1556910.48 1696265.756 2107194.12 2130281.131 2254400.959 2111610.405 1348640.392 1718967.623 1523555.682 1136805.376 1342202.392 1540385.851 1816366.443 1739550.024 2255181.783 1942817.039 2228480.678 2147709.211 1951677.995 1656364.673 1991430.113 1799779.477 1547774.42 1778531.853 1843529.079 1622300.46 1953499.822 2177297.729 2032422.537 2006207.837 1723181.677 1415400.912 2166092.25 1584635.321 1290106.921 2014817.689 2162639.705 1986033.994 3622283.958 4467634.499 2090565.889 3294137.047 2995462.724 3608752.483 1556169.518 2211794.106 1829369.332 2028752.087 1584514.927 1343390.836 1371001.992 2552112.46 1956450.328 1000068.249 1850762.185 2045874.615 1879566.27 1678834.229 1680808.577 1687208.494 2060271.086 2324197.854 1990697.24 1613902.848 1972371.014 2383606.929 1913582.544 2032996.787 1487283.128 1596271.135 2310921.888 2026175.705 1834062.679 1629014.631 1434038.504 1868005.045 1503961.093 2035071.412 1630018.889 1837356.602 1646862.126 2064619.777 1378326.689 2181808.607 2331594.973 2021402.507 3489394.693 2925474.398 2231910.838 3868823.05 4131209.639 3152902.219 1906640.298 1837182.122 1599500.165 1937938.028 1845785.189 1767731.097 1849384.611 1943833.842 1760575.164 1575199.243 1750339.734 1825419.459 2145629.933 1256553.906 2125707.247 1476614.932 1637108.146 1216872.663 2345878.409 2636136.019 1896263.981 1740096.438 1477086.941 1532453.88 2060747.453 2147627.029 1616565.412 1595852.47 1946512.132 2121008.618 2013205.126 2078672.328 2168645.705 1569049.904 2167982.39 1326665.027 1553235.836 1466334.447 1873776.358 1668426.259 3205495.75 2529695.987 2420481.119 255.0648_287.9 C04271;C08650;C09762;C09827;C10262;C15609;C16404;C16760;C18256 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 M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;InChIKey=DXDRHHKMWQZJHT-FPYGCLRLSA-N;InChIKey=FURUXTVZLHCCNA-UHFFFAOYNA-N;InChIKey=URFCJEUYXNAHFI-UHFFFAOYNA-N;NA;NA;NA;NA;NA 255.0648 287.9 3;3;3;3;3;3;3;3;3 255.0648_41.2 756640.3648 546224.133 780680.7725 519208.5767 437413.8303 391647.4528 470538.5561 930804.6105 661094.4615 631296.4314 895058.8832 560849.2171 425247.7552 348696.0517 645960.5184 711330.8425 635962.75 593247.4471 632487.8429 638064.4915 540329.22 657400.3576 160220.3062 566360.8607 586309.5939 405043.9424 639943.656 474797.1634 449204.4365 605404.6814 703622.5501 537305.9676 651397.0162 486569.5682 611380.7207 290835.6248 540594.9604 505167.4976 514568.2601 1529452 517736.8636 577032.8609 452579.2358 500437.214 475618.0465 318870.1994 678268.2615 817776.0035 807507.2943 857223.1507 963939.3152 614375.4871 322375.4979 322294.4131 768921.1823 500390.946 646866.0021 437351.4992 596639.8595 484249.3498 330767.9323 576919.4034 808793.9106 301192.6539 501409.1165 713033.0957 225738.6493 601030.5212 294954.213 707468.4535 406768.2257 446074.9504 326444.3643 312287.9145 458117.4721 505668.4527 691068.34 505881.181 471529.8497 609750.1565 687763.2605 445830.4241 608676.9755 613630.143 709248.821 700630.9391 837120.4832 856167.4586 837980.3 436653.2161 555562.9426 402716.8482 282561.5958 585143.3087 902241.4242 992239.4955 844030.497 902299.3685 863194.573 874824.5242 488327.8459 119028.053 413518.3997 671649.4386 743887.6331 754127.2211 725414.3232 493383.4271 534699.0605 719904.1625 562813.4875 442586.2297 686923.8561 725576.0298 657118.1664 708967.4353 231798.2109 193205.16 790185.0421 319700.0151 131132.1606 326866.0039 778884.7688 760691.9982 672002.6088 440573.9033 672191.3317 693342.7841 816520.5013 451365.1729 697480.201 667133.7928 763271.2765 686266.8498 607921.3941 689489.2346 619166.0686 758373.0949 609614.0271 720306.2754 524035.2375 618715.4045 811168.5233 847952.2619 788083.2485 809190.1806 888674.5314 642134.1631 619557.2705 0 463381.826 647718.7813 591336.5103 633404.109 461339.3782 781139.1109 530278.7451 755924.4319 542055.17 525361.513 642731.8718 637153.8895 726573.1917 692329.8413 584531.3531 489900.4674 560848.1544 602414.2655 774649.6348 597221.1678 641506.5927 706559.1943 641002.2612 606681.6494 496860.1473 651435.8561 583431.6829 771948.8069 730517.7845 631938.2771 739215.1329 603316.2794 532492.7793 710047.8032 634127.9005 402306.5229 509002.4969 928175.443 669944.917 903046.0832 544712.3903 255.0648_41.2 C04271;C08650;C09762;C09827;C10262;C15609;C16404;C16760;C18256 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 M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;InChIKey=DXDRHHKMWQZJHT-FPYGCLRLSA-N;InChIKey=FURUXTVZLHCCNA-UHFFFAOYNA-N;InChIKey=URFCJEUYXNAHFI-UHFFFAOYNA-N;NA;NA;NA;NA;NA 255.0648 41.2 3;3;3;3;3;3;3;3;3 255.0865_35.1 2364257.979 1081595.544 2085940.053 1604951.508 682557.6271 607525.9275 1211872.826 2471616.597 673020.5152 574249.4037 1801104.989 1785559.968 1530638.782 479817.4463 782579.2433 614858.6819 625899.5855 559272.198 518717.9668 580823.0053 513957.7299 704795.5483 2772085.36 2175896.39 730415.2307 720534.7389 1852911.108 548397.3204 404488.2097 612926.1963 387877.8253 427798.3966 675577.4566 499250.8031 470694.3373 461237.9373 545404.959 552033.6076 370061.0092 468346.9638 544243.8393 709264.4433 425592.2691 754635.3744 1327904.443 1013515.695 1537527.621 1120681.738 1506173.494 628179.829 1115631.153 1386578.577 1016445.285 901925.44 897232.2095 1617304.677 870303.4204 435589.7634 440516.3823 1616920.647 1336070.831 513005.0813 1115301.58 2863491.395 378908.538 415578.8215 1138838.103 2935887.445 344962.1812 474530.2804 700847.8127 434583.3639 594477.1156 862113.6059 493515.3737 390287.2881 818627.6711 3079752.712 623300.5949 1864767.207 1178825.685 579603.196 726363.5405 709745.9259 443309.6183 817274.0178 1451666.739 333790.6518 442989.2396 470158.4895 375693.7883 1436762.408 760383.0964 734840.14 1011236.479 1096412.671 586300.7386 3798255.899 1105110.99 1517831.276 568525.1376 520268.224 1729144.159 512519.7938 949915.9063 568092.5771 546623.5568 662646.5442 717923.8055 590189.7777 447488.214 555498.632 709133.4641 682680.8443 573530.1821 480309.4638 738892.269 1573432.827 767444.9257 795328.0812 582709.148 674713.2571 695190.5787 567870.8048 588957.4771 670380.3291 1483282.399 1072834.756 2210720.028 510372.6825 696621.1145 680995.0613 870336.2748 924293.3635 405805.4882 611324.5704 838965.9596 548783.7443 594456.8017 687658.6903 761998.4289 681445.4054 1516111.495 1204403.77 3366267.577 798553.0304 909008.2535 953508.872 549103.8231 512061.916 3209699.287 1191537.156 841174.204 548706.9429 526216.8213 426552.053 482180.9383 1941752.507 1197230.898 2326115.839 536038.7517 505634.2143 756807.1412 3463661.603 446381.9057 1787053.442 1330830.875 453171.8277 499457.9189 383566.7064 2131662.119 514332.139 499642.2021 636068.6693 1539286.215 326561.4329 836925.1939 901696.9686 711869.8568 396292.7454 541896.7619 690713.4089 462592.2403 922369.1543 860279.372 487015.0171 483664.7234 910538.4146 781166.4561 797441.9611 2083049.91 255.0865_35.1 C02578;C03097;C11611;C20290 Phenylgalactoside;Aryl beta-D-glucoside;Phenyl beta-D-glucopyranoside;Phenylglucoside;N-Acetoxy-IQ M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA 255.0865 35.1 3;3;3;3 255.1045_47.9 0 0 0 0 459681.3987 875506.6686 290321.6452 521824.0821 0 0 183183.9851 588726.5228 0 0 137195.6727 0 0 0 0 0 0 0 1167678.436 495646.6976 0 87509.53292 556632.3869 0 0 0 0 0 0 0 0 0 0 0 408923.3671 0 0 0 0 0 359076.6997 153398.0027 0 0 0 0 0 0 0 316854.01 0 347634.8611 344212.7043 0 0 337889.4034 428155.418 0 0 290952.2955 0 0 0 1359077.082 0 1508933.876 333890.3321 0 256316.2151 155323.7011 0 0 268448.2118 628981.7562 232992.6079 365530.4786 320480.5506 196351.1366 0 444626.7572 410718.5038 146203.989 228584.7692 0 0 0 0 359210.7131 154866.7653 949447.0324 0 0 0 0 0 0 927987.646 0 452108.1832 0 0 0 0 213050.9589 0 0 233742.8392 0 0 0 0 470279.8769 0 321717.589 876962.3591 0 406180.0833 0 0 0 0 0 286053.3232 258371.662 438198.4589 0 0 409059.8383 606423.186 0 0 0 963788.7553 0 0 0 0 0 745565.3512 0 346209.3794 224773.2508 0 0 321748.4633 157372.4321 1286384.376 405866.1382 0 272712.455 0 0 0 455550.8153 387740.3333 488661.5321 0 189734.5657 410294.5042 710028.8188 172072.1158 318744.9702 218181.9978 145517.9849 1897841.611 0 375455.507 0 0 0 225617.0981 0 309430.2383 0 0 0 0 0 0 162504.0042 901087.2208 0 0 0 0 0 0 255.1045_47.9 C06975;C08731;C09505;C09650;C10267;C10272;C10287 Echothiophate;Xenognosin A;Broussin;7-Hydroxy-4-methoxyflavan;74-Dihydroxy-8-methylflavan;Loroglossol;Orchinol;910-Dihydro-57-dimethoxyphenanthren-2-ol;Pterostilbene M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=BJOLKYGKSZKIGU-UHFFFAOYSA-N;InChIKey=LOHIEGDVOARVPJ-NSCUHMNNSA-N;NA;NA;NA;NA;NA 255.1045 47.9 3;3;3;3;3;3;3 255.1212_47.8 2817317.071 4420718.885 904333.3864 581430.0951 0 0 0 100261.3577 0 0 0 0 249390.0889 0 0 0 144389.2233 0 0 393997.6299 0 0 0 0 0 0 0 102943.4334 0 372343.4866 0 0 1328433.535 0 0 0 0 0 0 0 119068.945 0 0 0 0 0 5557705.728 3480999.455 5153896.177 4987942.101 1066021.592 1000345.926 0 0 0 208116.425 857901.9793 88810.59108 47098.30841 102201.7077 231495.6539 185559.3079 0 0 0 103405.1835 0 121656.9526 0 92303.51383 0 0 0 62194.9282 107572.1791 0 60395.92663 308169.8043 0 283066.1198 173172.0355 0 256405.1818 77274.28027 0 274457.3192 0 0 73684.06865 71006.51919 311284.9431 0 0 0 4966803.886 6594824.922 4314389.005 0 3207023.914 5692170.091 99332.77241 120054.2918 58034.17636 115734.7382 150584.7544 0 0 0 343746.1181 55221.11575 63473.34951 0 0 531736.6939 0 0 266983.8122 65131.80832 0 32580.83961 159703.4567 86047.79886 299301.1899 271550.6864 227186.8191 104044.4656 60571.14063 375262.854 154994.9609 151639.4876 29074.15277 75087.07504 0 401420.5374 196242.4001 119917.3721 159925.199 24606.58295 126434.2238 52743.58366 0 0 5569350.852 3667577.813 5928475.833 4527587.609 4492430.839 4746917.061 0 0 50142.53522 54573.13382 0 0 0 0 0 67069.8281 150838.909 0 0 0 0 37426.14184 0 0 0 0 0 0 0 0 0 63644.99488 0 8747.324591 98876.74212 0 64941.3147 0 73687.90695 0 0 0 0 0 0 3226902.972 3143357.711 4948845.582 6761453.227 255.1212_47.8 C20021 Decarbamoylsaxitoxin M-H Unique NA 255.1212 47.8 3 255.1569_255.1 57396375.46 46402039.36 51467797.56 43528718.29 6457108.987 6530618.49 4795945.174 3060868.129 5117741.494 5419724.697 4318811.355 5210011.199 6315261.233 3366374.431 4864786.615 3805673.096 4188093.106 4730552.682 5294763.221 4737473.083 3886783.636 4089412.839 4814101.956 6718059.682 7345194.574 6765252.18 5456099.627 4852001.798 3463279.981 7260626.391 3970164.669 5137325.261 4838622.766 4820702.749 6606191.125 7744772.657 5743340.479 5244420.669 3835569.195 4466325.881 5936444.607 5478704.836 4307510.796 4397317.732 8018697.632 8983117.031 58349516.03 54329759.77 45578607.85 32522235.96 60654907.86 62992353.59 6152345.42 6151349.987 6568357.676 5009396.276 6769704.574 4229803.538 6483337.333 3519420.548 3043338.877 5339580.919 5623400.658 6551982.963 5447569.177 5186599.892 7254713.349 11007989.42 4439373.518 5998693.289 5482260.089 3655532.7 8878878.446 7680784.682 4869064.473 4903938.312 4477121.058 10294185.82 5064325.424 7368678.323 5446950.819 6699046.38 6532887.55 4740783.363 5226546.663 6147380.223 5323145.232 6844434.282 6670437.301 5318276.548 5979288.883 6376644.149 8434883.699 8939259.472 57167311.9 66861345.34 35832940.67 43023621.42 58965016.93 54044802.82 6191373.23 5337778.274 5477490.04 4263315.834 4931274.96 5906445.034 5033826.441 4938575.016 5472830.015 4518584.134 4348301.214 4745840.416 5703825.072 4650822.158 4869460.273 6163010.033 5991803.483 5362564.487 5491526.266 6641869.598 6401888.54 6347287.303 6101736.866 6370544.602 6728704.141 5527137.651 5817486.76 7453990.188 8026633.173 5324952.618 5178567.494 7702167.808 7565597.145 5497131.334 5697186.451 6224036.708 8913770.507 7082273.131 5320302.11 6331335.771 6410423.433 6290023.195 61246597.64 61695162.52 41355596.56 29849155.01 47567704.03 44870892.39 5118376.012 5267859.727 4043042.179 3868122.134 6628212.402 4627133.182 3881762.867 3666817.842 6415304.965 8607482.86 6133125.539 5565214.165 3400815.043 4121421.109 7370468.467 14021129.13 5662323.63 8471983.422 4818745.506 6644891.006 6700843.794 3789362.302 4311584.541 3721356.759 4209209.834 4491280.194 5228706.618 3778941.551 4073951.545 7826709.41 4422736.653 5463419.482 4016574.881 5471420.409 4269081.702 6179428.384 6328417.128 6455752.539 4545915.504 52375943.5 53646165.01 36134739.86 71318242.41 255.1569_255.1 - - - - - 255.1569 255.1 4 255.1587_62.9 1442861.568 1182808.509 1432230.936 1003517.736 389312.7227 476324.1649 432488.7884 408695.8582 268471.0432 350741.9355 329751.6266 296535.747 154557.9018 459239.2695 412671.5194 244254.1525 229229.6724 388653.6868 242258.3486 401093.4372 364231.4144 262288.6975 453478.6849 418022.9904 362486.6326 201830.0532 372270.9932 267872.7694 336849.6665 496923.3688 178452.2855 369318.3912 627231.3012 228513.9984 344144.1525 685652.3504 211691.6726 284925.2216 316460.2433 453941.4122 419497.7792 227095.8476 417167.9208 256186.635 569852.0072 401323.5637 1208506.238 1187668.109 1290525.008 659171.2521 676716.2211 979806.9101 695117.7105 703857.7262 451137.0696 464593.1536 361471.4907 487223.8155 444560.549 340017.3799 432835.5898 573847.4591 898312.5252 442477.6096 275600.7959 489170.3034 219866.1398 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 754117.0631 1092121.197 1106799.063 1403280.976 647441.8399 370636.779 439596.2173 410894.5002 340240.9548 286537.446 230803.3294 279459.8551 363392.52 481081.2694 394406.4929 212733.5578 331358.4965 328783.053 327046.7515 430569.243 518875.8897 410829.6262 302432.0939 189497.6037 485189.4262 507638.9813 451886.9321 387095.2502 338699.2753 717161.3057 501758.1304 456683.9132 441923.241 492557.6314 322150.086 401756.238 283541.6403 304507.0058 359537.5299 238707.6678 190795.0829 304461.6467 471070.6371 372531.8371 469040.293 95837.5366 1280645.455 1091923.411 1197488.641 719198.7499 813733.5409 913365.212 443075.5073 387325.6188 309747.7022 253273.6439 511553.0511 377881.7618 335350.6999 418703.5143 325614.5456 625362.3954 364452.8728 432323.1657 308130.6972 258602.9632 439445.4277 342778.9649 266936.6503 429050.5558 371362.8348 390269.2895 493415.5198 265405.7961 420695.0513 269458.5179 280662.8713 565350.8417 577928.8521 352881.2599 378936.8288 277791.0862 549035.343 291866.3855 311154.0853 447627.2321 536127.5542 238208.1703 284143.3059 328066.7654 257342.3091 839753.8663 879377.3402 827164.1081 2395333.594 255.1587_62.9 - - - - - 255.1587 62.9 4 255.1953_189.1 0 1122903.872 0 0 1271258.667 710275.4784 935249.8276 1115243.778 722711.2371 581074.9903 1395073.242 1746707.976 987161.4193 572124.8362 531438.9758 1145217.604 1131035.554 1818964.359 390203.8225 1477855.305 1070811.974 397501.6763 827361.734 2195254.243 1727445.253 2530803.361 1571603.69 1391512.724 1098121.228 486275.9445 2402501.843 2042482.767 1091716.296 989473.2904 917869.7311 855006.0077 1738705.65 688949.1247 827942.9007 1123300.778 1439198.177 2022604.91 355642.315 985021.7113 1673791.79 731050.9102 1540072.951 1258927.602 0 864217.2464 0 0 592896.6608 840751.1219 1230636.575 1004299.132 966241.2735 1358803.589 785578.8832 1008737.617 1067780.474 2715363.707 5618687.62 1159563.828 609162.8521 1145066.996 1640351.179 1115529.192 1015591.982 1204848.698 1201961.401 1585531.213 1222842.987 1282059.917 1020517.872 1336028.858 1414540.599 709442.0191 1143071.728 1439962.019 627632.1677 508021.5704 626218.176 1262839.636 1337507.321 1351895.067 1593999.948 893732.6147 1659716.908 296471.8557 1212797.534 810523.9869 1825790.143 672943.858 1663237.188 978513.3186 0 0 1184967.809 1508236.015 1053196.334 1295458.95 1272322.106 1618030.92 1838165.564 1440933.137 1216847.376 746868.5612 1542795.957 1505516.672 1351211.459 1757822.605 1325233.543 1962597.156 666765.1294 3410487.135 1349147.598 900711.5235 1533743.994 1614395.835 0 2171932.723 0 1740457.638 851809.1191 1461665.778 1900079.985 2456704.17 1355354.913 1706775.901 0 708159.4458 1015742.231 1440150.565 2023765.112 1561179.27 396819.6673 1099161.856 317893.8486 2351801.865 1636308.948 0 0 0 1067190.053 0 1074229.114 1059694.238 651298.4737 1900286.502 1691289.923 962251.0705 3340853.119 1144739.478 1450358.235 1048654.166 1256401.504 786481.5976 1898560.047 714074.9603 346040.7306 1115393.534 1147186.237 896557.1611 1545043.453 1686215.035 1489458.461 1333648.905 2076747.143 954546.6741 1301704.831 315236.2478 817400.9016 1702952.374 943221.1011 1637575.343 1859548.437 1712121.861 1369838.776 1260343.353 1835000.501 1337257.324 1219339.268 643970.9528 1145884.759 1251161.798 2495201.137 0 1314401.362 1736352.919 1866729.932 255.1953_189.1 - - - - - 255.1953 189.1 4 255.2057_253.1 11103757.36 7230254.343 0 0 0 1328296.107 545252.3052 1157535.116 2655498.756 788451.6238 0 1996876.916 2946715.016 2759607.423 2025637.804 564113.1856 1937651.722 1549581.849 982380.8363 640280.5119 611814.8017 1024942.441 985972.32 3472285.981 2839271.044 920390.7305 1231952.077 1830282.608 830350.7879 0 748255.1384 2983808.345 0 1146573.059 4298213.735 1989714.65 2972386.426 0 0 1539850.409 1037258.211 0 2910530.693 0 0 0 9657001.054 7906792.938 0 5195246.215 0 0 913521.5577 1534790.574 0 0 0 0 1516192.151 0 0 1671154.618 2364617.014 1521978.584 0 0 2375033.752 2190217.058 0 0 3096733.303 0 0 1395887.398 1840039.758 928185.7392 0 2147100.427 0 2403408.296 0 0 4851030.636 1896230.521 0 0 0 0 1790913.68 2689720.062 682338.2989 1676799.101 2122675.214 0 8643160.183 11375124.36 6382357.452 0 6288116.207 11231511.73 0 1480101.458 0 0 0 0 1858516.687 0 874176.4456 0 2677012.742 1507129.542 0 2394289.295 1651596.404 1743941.968 2038577.54 2124190.177 2129455.588 4348806.813 1359736.936 2056259.44 1080620.377 2415698.55 914213.9167 2178302.659 1690424.708 2577127.559 1890253.712 0 0 1861399.179 0 1085947.328 1274429.675 0 2021503.78 2213719.434 1646440.574 3289838.465 1781579.975 1613621.526 9712882.213 7485898.625 12878124.05 4688903.852 7627474.44 11224688.07 518775.4848 1303620.566 0 0 0 0 0 1151147.439 0 755815.8018 1743919.305 1147611.131 0 2271333.386 1964610.434 2936327.152 1125383.934 0 0 1376684.501 0 0 2308596.901 0 268998.3401 0 0 0 0 4130441.627 2431908.473 1340407.946 0 1851505.312 0 1647257.024 2980154.848 1045043.838 2148234.587 9608037.06 4594575.07 6909964.482 8309300.362 255.2057_253.1 - - - - - 255.2057 253.1 4 255.2222_229.7 16964777.73 11419074.31 12683721.66 12584697.23 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204648.1821 0 0 0 0 0 0 0 0 0 0 0 0 99293.41867 0 0 0 0 0 0 0 0 0 12164444.37 12566142.46 11329936.85 10036715.8 18346456.83 18319688.09 1074894.194 940531.6345 1085259.808 0 0 0 0 0 0 849630.7556 1154531.076 888919.7062 0 0 2769898.539 1756923.681 0 0 0 0 1076770.655 1081971.776 2160202.548 0 0 759071.3991 0 591955.9052 0 907229.6886 708144.3266 745188.5278 0 586984.6125 0 969449.3357 0 0 0 846077.0722 943742.7893 884418.5349 17799261.23 17553385.71 8403930.904 9904700.537 17520314.99 20450125.12 0 0 1181918.455 0 973966.39 0 1101764.54 0 0 1191650.41 0 840179.533 0 0 1011989.189 1416156.918 1347055.202 1232189.198 0 981050.3084 1063354.921 0 987130.8937 990281.3732 1074733.354 0 0 1719819.557 1278917.539 1192625.115 0 1164274.35 0 0 1373359.576 1279385.805 1048771.637 1422423.7 924108.2096 2161480.123 989388.5598 975414.4654 17891092.43 16169428.17 10854689.51 7628213.766 11905075.39 12231545.29 0 338596.3437 0 668312.877 1297903.521 316058.5451 445031.2885 0 0 623883.618 827153.3392 0 0 268061.4381 426785.9431 1412912.677 0 484468.1067 0 345994.3443 479444.0876 0 1583199.284 0 0 374525.0751 0 0 0 1563527.988 0 0 0 0 0 813383.4658 815037.7657 0 0 15486128.02 14960052.85 11324716.97 21666299.68 255.2222_229.7 - - - - - 255.2222 229.7 4 255.2314_253.9 6146706328 4983794715 5331926655 5348809096 673801661.1 708490894.6 513454977.8 516966499.1 509751730.7 449737762.1 512455817.4 515671905.3 658943447.7 461159440.3 509101731.1 407294138.9 445639012.3 469035638.8 427482061.3 510078871.7 439547964.9 397652772.5 521759013.9 633413673.4 692832187 726154375.6 535550703.5 516108153.6 386658573.8 793897893.7 423154368.5 506111794.8 587614450.1 614036616.1 680068144.8 907896753.1 584340778 549865013 495241563.7 486409249.9 606678507.3 657444987.2 506507343.7 638880086.5 906495057.6 752349722.5 6107506329 5842611898 4669168012 3540916576 6173377676 6455779126 562699374.1 669445894 737935471.9 517505072.9 572961040.4 456689371.6 726158786 291476636.5 251452027.3 432502248.7 710760260.1 720423931.7 507685914.9 459899520.1 1208470444 1380020423 297176410.3 306309592.4 858591585 377009793.7 732327893.9 810987027.6 818469347.7 642585984.3 531830874.3 1096003925 430217568.8 921230479.4 533603091 826662891.7 721955831.1 759384299.1 353180022 506080554.5 609434323.8 938141638.2 776968846.9 383593362.1 623629694.6 909581126 1020715446 851939160.5 6752546220 6976346120 3783585453 4612378104 6036207352 6298910612 485610161.6 431696491.2 341654636.9 342606093.4 504073389 553370326.3 553486187.2 799106586.3 706568654.2 797850346.1 343562637.3 344481393.2 475752612.3 473675860.9 278397707.5 779379582 693703068.3 453177622.1 747295515.8 819206559.4 771731787.2 616757525.3 520992745.9 905281496.9 627873328.8 688204271.6 615137132.3 938142724.4 901558112.4 735541896.1 512953849.3 909483222.4 514928764 742036893.6 781276910.9 842475345.6 856630664.3 738008156.5 714142412.8 697250590.7 745256867.6 666143453.5 6435708654 6269092966 4789607813 3675811720 5182575996 5122536798 477170151.2 425897939.1 416190196.8 300200918.5 753604245.3 458524043.4 280844314.4 291680305 795230716.3 986544737.4 737633755.3 419431841.3 395549722.8 294824025.4 763263024 1718317901 499128121.5 943689349.5 400624174.3 676164151.4 760455175.8 345092911.7 411027624.9 339439675.1 379457142.3 429286696.2 598375282.9 306120591 271940899.8 976198803.6 527354373.1 404530445.3 490057055.1 700657286.2 488540946.3 839121912.8 687277171.7 727172137.7 584701617.1 6025803825 5912233064 4345029540 6337564003 255.2314_253.9 C00249 Hexadecanoic acid;Hexadecanoate;Hexadecylic acid;Palmitic acid;Palmitate;Cetylic acid M-H Unique InChIKey=IPCSVZSSVZVIGE-UHFFFAOYSA-N 255.2314 253.9 1 255.2578_252.6 0 5812263.188 0 5040199.672 0 0 727307.7037 0 1235730.598 0 677998.977 0 2220477.57 0 0 0 1530505.475 919986.9551 0 0 0 0 0 1723714.215 798595.3357 1316654.917 2547702.884 0 1654719.832 0 0 2231608.648 0 0 1635794.138 1637888.273 1872021.318 0 0 0 0 1045469 1692160.824 0 1307861.298 0 3742354.442 3546661.905 0 0 0 0 1309649.708 0 0 0 0 1014850.759 0 0 0 1239323.561 0 1699100.824 0 0 1239511.318 2101945.444 0 0 3856865.668 0 0 1274371.894 2058508.025 1428608.04 0 0 1014555.958 1367312.519 0 0 1330383.735 0 0 8161697.068 0 0 1861671.096 947477.7981 0 2129213.284 1016660.136 1066505.621 4414979.746 8906870.736 0 2931891.301 3640093.859 4863733.47 0 610461.9998 0 0 2981678.063 0 2107585.533 0 0 0 1367238.782 0 812208.1164 1033440.019 0 1217575.513 3707817.735 1464007.296 1834108.442 3001706.327 1020580.091 419549.7583 723693.8974 1491691.12 0 2115427.947 1787924.132 1870397.363 2050220.966 0 0 1144919.715 0 0 0 0 1987478.037 3345726.769 1055909.43 2278124.134 877203.7327 301451.2363 7083961.615 10645366.93 4979947.587 1875394.922 5682505.305 4087116.293 0 629722.532 0 0 0 569410.0126 0 0 1734751.774 0 0 0 0 2676240.052 1407293.139 1878455.505 4139595.286 0 1051338.426 601588.2072 1004226.071 0 3172132.702 0 0 814932.8792 0 0 0 1127024.332 0 3613583.92 0 5211120.701 0 2771855.458 929590.267 0 0 2494360.409 2193180.087 4785657.086 6462336.789 255.2578_252.6 - - - - - 255.2578 252.6 4 255.306_257.4 52526791.55 44702500.83 48958633.97 47585941.41 6802613.603 6416427.73 4287768.642 3870218.112 5013002.963 4343398.904 4464067.854 5144976.456 5818043.085 4213433.239 4082600.998 3539004.67 4384934.563 4071188.227 3785655.974 5634206.184 4518905.434 3679952.68 5743616.372 6161525.424 8074365.679 6949019.57 5009428.184 5141072.264 3705505.335 6608390.735 4543517.868 5809570.898 6056008.731 4624861.013 6090816.799 8415199.029 5990859.574 5423641.54 4148387.832 3608353.097 5126945.317 5661586.286 4629161.049 4451856.43 8698631.646 7869321.689 53333489.68 54614225.73 40509872.53 34117659.22 58728692.41 56854703.55 5715090.113 6073624.365 7449237.068 5330540.427 6202954.019 2878552.492 5800298.411 4714573.744 3592822.719 4829460.972 7583503.279 6088231.044 5937503.687 4477449.203 9365428.753 10342127.93 5991379.341 4420660.928 6421676.535 5125134.769 8291300.933 7112396.252 4732401.811 6161326.64 5150726.347 9154236.962 5017161.847 7072985.37 4858258.668 7013982.088 5686279.754 5157180.296 5094388.001 5097573.633 6066144.294 7178183.108 6039047.241 4487698.126 5598884.384 6299504.403 8536686.961 8237399.579 57559081.67 60828066.31 32129541.83 40661993.81 53938939.4 55124824.88 6008257.614 5649385.46 4969965.81 5106145.203 5074308.253 5729140.018 6031015.88 5449008.732 4875419.754 4288821.313 3491971.176 3694944.122 4843597.647 3306044.556 4936661.147 5589852.76 5213739.575 4141100.169 5621422.973 5181807.892 7438306.264 7218585.599 6011945.229 6816696.651 6400575.002 4952251.112 5911722.158 7233041.819 7893641.841 5285309.958 5471076.361 7369181.922 6649071.028 6040507.549 6908591.919 6791410.271 7875618.059 6763770.401 6120500.468 6947192.481 7836692.697 7505897.847 58636815.46 56848663.88 41907188.46 32521481.4 47027000.2 46112918.97 5068658.358 5225274.595 3790013.753 3326361.075 7798575.56 4097670.959 3507419.401 3298697.529 6247026.074 9859065.064 6775645.864 4935929.381 3970890.382 3805918.737 6625877.519 15316618.71 5306932.294 8386870.417 4084151.628 6838313.114 6772771.691 3031523.388 3475663.005 3168539.649 3524611.245 4038205.686 5058890.214 3266422.643 3118117.982 7793757.798 3819471.035 3889635.037 3759205.924 5222421.775 3901629.617 6350437.881 5814918.126 5811812.055 6014761.978 54594124.59 50119722.63 39074959.84 56668352.58 255.306_257.4 - - - - - 255.306 257.4 4 255.38_251.6 1286571.562 960570.966 1082947.894 1115359.124 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 951077.4591 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1023762.985 781252.4271 624795.4704 967927.74 837267.882 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 0 900187.4411 461736.2532 1086913.189 1081386.651 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1180415.581 1080057.522 673326.9026 1099199.508 758969.2143 765338.5583 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 850743.4083 695150.3913 1070671.776 891968.0332 255.38_251.6 - - - - - 255.38 251.6 4 255.588_56.9 0 0 0 0 355848.333 940679.6182 177897.0096 402421.2953 360477.7748 0 251099.328 234292.4026 215783.1553 326348.8851 243515.5578 167955.9879 285497.6925 209853.7485 965501.2536 369054.7952 496135.0269 412816.3427 466704.6998 367447.2909 529565.5634 554422.1026 265205.7342 804099.1986 379364.9189 613138.1942 281622.6701 510692.2984 486493.0247 252161.4241 0 856400.664 828594.7434 803477.9363 414024.5131 0 0 511801.9407 0 0 323168.5057 285835.6009 0 0 0 0 0 0 169086.953 174566.1666 414342.8631 403421.9577 0 638908.9866 0 348232.2919 224670.0919 267947.8175 316118.6035 594884.6257 1167280.419 454115.0784 215625.2822 633923.1355 89442.1258 417410.0261 302560.009 414843.8313 201457.7172 222628.1898 887107.3247 747171.3724 221891.949 831802.5578 394516.5876 466738.6674 244523.2411 450284.8008 863498.4346 302863.7337 599562.1887 338655.0767 195041.4698 459169.3817 421516.6475 0 646428.5811 397906.7433 259233.8598 717304.4355 0 0 0 777812.9116 0 0 275951.5401 190489.1333 310181.6616 0 0 0 0 255571.6454 191790.6611 0 438043.7708 0 1119513.233 0 391873.9516 0 377311.3112 281340.306 0 248267.1491 213060.2698 681413.2651 567309.4435 203164.8031 0 936042.9334 230519.8347 0 332838.9242 0 931689.6684 633869.2539 367099.9471 241984.8449 895305.0196 0 247457.7481 0 0 0 360050.3104 785014.3014 0 0 378587.4449 378672.7731 0 0 297561.7322 199981.2198 798491.8556 267961.5357 0 243045.3249 0 0 459352.5674 454996.1711 277108.3719 510130.5723 0 0 230292.0435 916034.4265 293819.8746 415266.5347 298376.5101 397829.1031 238091.008 0 437326.0868 0 498390.9918 713686.6724 248927.4553 0 252063.1656 541722.631 0 0 151445.0059 320624.9486 692213.8525 263518.1004 415879.5926 468515.6926 659382.3508 0 0 0 0 255.588_56.9 - - - - - 255.588 56.9 4 255.6292_40.5 28996226.41 31488723.45 18974173.8 18792361.89 607681.0431 702655.7251 0 0 328125.0745 0 1660509.394 1018814.567 0 0 476115.0315 0 619059.6081 282499.2713 324161.6623 0 0 0 994630.7225 286658.5325 601981.0602 1071743.331 224373.6355 0 588615.7308 613206.7074 0 305302.0562 0 2071438.12 773009.5991 1953861.56 0 1802027.257 572374.5345 569435.114 505897.5619 954647.7039 0 402201.8945 767788.6031 828145.1012 18807074.17 18849501.8 35183611.69 31301698.06 23250973.24 23579932.48 431295.6475 611941.9386 0 0 311645.4369 0 398753.7645 0 841842.0532 0 0 0 0 0 0 292853.5887 288378.5913 0 0 0 366017.0385 350304.6957 0 0 0 700834.7139 0 0 279628.37 0 0 0 699941.3945 0 2206006.822 0 0 709378.588 415779.6084 511190.9498 609441.6667 837170.3867 19655992.7 19928585.15 26853629.55 32787861.3 22249740.11 22843059.34 644957.2001 0 986634.238 1323292.934 615700.8021 0 338978.7192 0 0 732054.9191 0 465732.9707 0 0 0 0 0 0 463440.507 0 1238718.015 568285.5113 0 816692.0787 232035.6971 0 1262460.416 2617865.259 1026151.751 1875095.212 0 0 0 0 0 221679.631 0 379679.263 454082.1123 0 1184584.343 819897.7116 21168781.25 20032844.14 30910663.83 25860475.15 16942639.96 17397347.16 0 0 1465773.056 0 1514287.657 0 0 0 576988.9271 0 2368913.195 0 0 475489.5622 0 0 0 0 0 0 554932.1613 0 0 0 778226.0508 0 1307760.002 0 0 0 0 0 0 0 0 0 0 365251.7953 720264.9773 16669721.51 16865193.2 26795505.77 34233084.76 255.6292_40.5 - - - - - 255.6292 40.5 4 255.8206_27.9 25492066.62 0 0 620568.7944 8608279.545 15206491.11 35068084.39 33315017 15551510.56 21451189.75 23182809.29 19811529.95 23506587.64 30181173.38 25571249.77 26822702.47 29273889.13 35369820.26 36832830.91 27933175.67 33583743.73 24368010.91 40473606.93 29101532.61 29763375.62 29045037.02 32625224.13 36072482.34 27173917.11 36480827.3 34807024.52 36721379.22 39353395.19 22652343.7 22550512.7 33163083.25 31881263.72 25392677.39 43915786.84 26316885.3 30336057.52 33287584.44 18928692.73 27460424.29 17794621.43 18525259.84 0 0 0 1866233.872 2070480.205 2502307.797 26026112.05 25825714.74 18850825.11 24261950.38 20542916.47 25215769.05 17709213.87 19761791.28 25613857.74 25516186.69 19204632.01 53709836.41 58185264.41 53211328.02 40380323.11 40229382.83 19093555.28 31568999.74 33880287.36 29923931.69 42367916.33 34044369.45 28527094.77 21503232.65 28343309.05 30142137.21 24690479.02 29397002.99 32001535.73 30734289.91 32702546.47 23950968.97 32452893.65 15707318.57 33417430.97 23270420.57 29480669.45 27907284.14 26469690.93 28117582.72 28741233.78 29311594.02 5422335.168 2293402.186 2183004.887 0 0 0 25707018.77 29708001.8 28795287.27 20284769.97 19397783.59 33704161.17 34046104.27 37234890.25 42922545.32 9076118.529 37238003.66 41395736.6 24004668.73 30097078.45 28916683.41 31674000.73 30231064.27 34113963.7 26128047.72 26524408.5 40702905.45 38883789.85 27336090.19 26245544.89 25233933.04 27804098.39 30199461.62 21688470.78 19090007.36 23592216.09 30323363.46 29245952.46 22904776 30505737.78 25025588.87 24523191.08 30552538.79 34401697.39 21187121.18 23879829.68 30198548.35 39975954.18 0 0 0 850173.9606 737235.3359 807066.695 25308371.3 26762507.32 25029310.08 32850805.15 27386815.29 31948225.52 23151822.53 28838065.75 32876578.69 38473662.9 27829982.84 29407054.85 14187235.62 24765993.07 22117164.58 24239724.16 15602784.89 35876872.18 37286103.43 36604618.63 31990048.69 34682772.46 39478158.51 18800674.37 37954933.32 26007160.94 24018987.13 32209871.75 37022144.36 30750111.37 15165644.57 42420949.33 11686000.12 41719527.18 32235632.58 25732813.2 19878877.89 32112069.18 31884931.71 4451333.964 1270408.079 1260202.346 6454839.869 255.8206_27.9 - - - - - 255.8206 27.9 4 255.9303_20.8 12174.41507 462844.2514 0 0 1380425.656 1350034.283 3574.24508 65289.1181 1427940.607 11518.66071 0 905399.3463 1586676.793 18662.42838 30905.93738 99801.09313 1315690.417 0 0 19828.22687 32818.95285 25023.7473 0 29204.54589 4237365.168 2249829.357 0 0 29814.6856 10090.49048 30122.32201 13054.39285 544671.3357 0 0 35465.18592 826442.7185 0 0 1378795.778 8979.056259 790058.0929 0 13935.88723 0 0 0 0 0 312294.3343 229703.9358 3148323.607 238779.3579 256943.8739 242468.0949 231430.1095 247465.3545 243993.602 264651.676 263048.1074 228594.9772 226521.496 228599.608 294259.0388 265186.6399 252224.9014 262677.646 237210.6303 295160.0538 222367.0361 268399.0694 255743.8436 305889.7625 257330.6532 259801.2779 248362.8413 267846.0235 259766.8779 262429.3487 247945.6312 246608.001 244071.2225 232973.2576 280968.7363 234852.4671 220804.0418 250912.4096 269881.797 260930.7441 230839.5764 279597.5881 279942.029 289069.0511 299592.8008 4136790.021 292264.7216 1036482.411 4942063.181 237401.2388 986838.6699 221277.661 200280.4834 207944.5784 220948.0511 217039.3854 194208.3021 239899.2953 223785.2 209263.0182 1533474.574 223751.4424 198717.7758 175201.301 167540.999 212844.729 273385.2382 210854.9318 201219.2459 193294.5732 187351.7325 258746.2327 236732.1572 198127.9674 181898.5654 218270.5866 160630.5691 178503.8485 199255.9996 213890.4536 1013923.58 207395.7342 212879.2451 226094.3661 232575.0513 216701.8102 216997.6626 198462.1289 166105.7354 205705.2031 219834.4322 221603.8573 193175.853 532781.058 247275.8825 2708056.112 1692658.072 1894234.114 1212426.9 207449.0392 176218.817 159617.3605 169043.9235 163322.6342 195026.9986 166501.5331 152392.2589 181717.4092 163351.3824 199247.7148 216927.0249 166918.179 178174.0969 196906.5616 174550.6137 150421.1877 176982.4654 124793.213 187066.5919 289066.6922 179040.9958 164460.0087 132714.749 202268.2964 133700.2846 1230490.464 2435330.41 179298.5145 201790.1051 212167.1795 164867.3418 142138.0727 205958.1838 167900.8803 187239.4858 176049.1623 181001.9444 189565.2527 1903150.094 207625.1723 2313700.983 141907.2776 255.9303_20.8 - - - - - 255.9303 20.8 4 255.9906_80 0 566932.082 925839.5054 1163046.399 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 302216.6619 286914.5683 0 577000.665 296117.0815 303881.7862 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 492428.2595 873549.0364 475377.0246 544576.816 939332.4785 801354.9727 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 568056.1495 1014328.64 509030.4252 508725.0451 833100.0978 997488.9689 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 848945.3106 474846.4504 227204.0832 0 255.9906_80 - - - - - 255.9906 80 4 256.0321_26.6 3575067.288 3233959.474 2377467.959 2154564.473 0 0 0 0 0 0 0 0 1402373.192 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 2426358.902 1992851.734 3055119.609 2526041.078 2307286.318 2234463.993 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 2451104.402 0 0 2852088.961 0 0 0 0 0 0 0 0 0 0 0 2117667.59 2189831.327 2600017.545 2621425.189 2373825.713 2270124.996 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3248312.163 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2100299.744 1891194.532 2580421.571 2961573.268 2134570.725 2690355.218 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 2046311.725 2274156.631 2915571.596 2977121.637 256.0321_26.6 C10909;C18032 Methabenzthiazuron;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+Cl;M-2H Multiple NA;NA 256.0321 26.6 4;4 256.058_190.6 902440.2133 855507.1309 652019.2421 715500.922 926349.2179 1252040.905 739991.5546 863384.9106 876895.5257 873273.5849 804390.7884 752171.1173 931581.8721 647293.6397 728037.0523 721847.8915 719559.3335 549276.8419 559477.8041 672282.002 563613.4553 950206.2855 780116.893 788193.7645 848884.1629 965013.3284 735223.3372 838620.277 824800.7032 965758.0919 790627.4797 837818.5825 817581.1253 837920.459 755993.1488 865354.5219 661889.6052 836322.397 897758.5576 1023201.428 1033643.098 1045771.723 890537.981 757367.1492 973084.5402 711199.139 878505.9061 446155.9007 398939.1623 653635.5443 602481.1203 658824.4665 521315.6706 595102.6739 938708.917 977201.6744 832506.6547 713794.6904 825242.091 821772.2917 715083.3072 666398.7624 686633.2741 1344349.746 1238943.213 1135001.561 787749.9792 876634.0731 935910.8087 905698.8559 882509.9191 968278.5562 662955.439 830990.2722 829901.4944 897888.8153 863338.7974 609708.3275 831440.7259 814066.3415 923417.4277 871226.4524 879922.1677 777243.7446 575412.1884 927556.3792 849662.3406 809424.347 694334.8721 874440.5594 673338.7237 832568.6736 780032.0604 770443.054 356254.8474 810295.5143 884969.2804 533408.8899 683594.2157 606649.5718 639265.7915 737319.2781 1173905.229 1122540.766 1229133.811 1004519.877 1010415.928 639908.2377 978356.8097 1126617.702 827362.7062 826939.6142 846573.6269 582774.4699 761437.7033 823702.6877 754384.9587 764595.4589 887686.1885 980272.8901 446741.1188 706894.0577 704351.5106 816843.1491 906211.0827 854703.8943 853961.2134 910125.6828 799962.3216 808468.1058 808644.606 726730.3557 877810.1671 786157.5365 674874.8881 699449.0905 712329.9733 815270.6268 918690.3004 827945.9558 639472.4348 839487.1077 764601.2696 1044526.226 705387.9953 635892.2191 726096.67 735483.727 785162.2403 642657.1915 980050.8661 926445.4421 982733.0889 816735.6774 882326.8237 704012.6405 738546.1506 710850.1835 697057.134 672510.0392 825491.8612 873141.8658 533389.5006 688722.7851 663013.9817 584114.6503 690185.474 663632.7116 598289.3464 947289.4098 972456.9692 1015461.007 844352.1348 970097.122 704925.7007 1062667.781 758381.9356 958714.5167 727221.3705 1005307.765 833356.3802 994079.2643 923374.923 951120.3306 982940.6814 995106.5293 1065128.533 616428.5394 797965.3221 665988.511 1036739.531 256.058_190.6 C11087;C14428 Orbencarb;Thiobencarb;Benthiocarb;S-4-Chlorobenzyl diethylthiocarbamate M-H;M-H Multiple NA;NA 256.058 190.6 3;3 256.0617_41 0 1193870.943 1054023.901 1350126.252 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 1329642.61 837064.4223 1226453.884 1574965.281 1094624.868 1030969.092 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 1030751.286 1168100.591 1255085.053 1542102.624 1085815.61 1250054.148 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 1321116.719 1161396.813 1138638.752 1283967.319 896085.9488 1194333.7 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 1210891.555 1458137.402 1563633.12 0 256.0617_41 C04207 N-Benzoyl-4-hydroxyanthranilate M-H Unique NA 256.0617 41 3 256.0683_165.5 0 0 283402.3204 0 200249.7813 343172.3204 246988.7906 323676.2447 151712.0185 354484.9629 345723.9309 291999.7151 320232.6384 450434.8149 260975.85 294350.3125 317268.3228 274476.0808 548454.7882 502275.4749 425075.4373 606399.0236 370253.5013 235344.7905 504977.2171 449618.1991 521810.4969 256502.6796 382489.8619 420201.4969 463780.5168 477689.3696 226026.5753 231291.235 326623.5998 529062.5169 443283.7726 459987.6502 325752.9617 218846.3232 240692.0541 251704.7473 218988.6028 345485.5419 344221.3577 333597.1853 260531.1085 490157.9946 0 476481.5386 258463.4888 411788.0633 373320.6895 310283.6094 453107.961 271012.6504 249329.016 284761.7031 599558.0091 688432.4098 232707.6868 333916.479 569614.3457 386110.1742 208517.3555 443791.0119 207479.8745 410003.1194 580011.7297 449749.7081 352551.6312 200702.8569 512845.7325 377101.585 404102.1133 343832.5897 273096.0777 285133.5533 297964.2676 271209.2356 268769.3212 227114.2566 222777.1535 335512.9894 552932.8181 345640.735 218557.3118 442339.6673 204125.6976 573659.5495 173594.7867 321159.1314 253185.4729 322427.3727 337857.2762 442172.5542 241811.1198 348583.5273 246461.7171 441559.0012 713976.9781 441281.3666 403804.6871 167989.8387 363428.8129 366799.4422 113739.6741 326019.0924 258311.8153 601074.2352 411340.3798 120941.4794 398957.8765 222189.1943 359157.7765 287273.2781 424105.0391 371300.389 476278.9323 155133.3604 388871.9376 510847.5253 389906.9884 315576.4021 373889.8307 326078.2485 523843.7282 237448.9357 468545.6291 187442.0441 312544.9225 267185.9608 567610.9182 306796.2531 226802.2838 385557.3796 419952.4964 347130.9358 185435.4536 304047.1261 472294.4221 357525.7205 156682.6704 366694.558 536295.1865 149316.0935 214576.9383 218516.6844 503845.5426 436068.3223 302121.8838 212980.5526 645349.0279 309538.8289 473281.5332 396555.0487 390688.0234 160229.7745 334313.6082 309077.338 323293.4428 539933.3632 321748.0992 381676.1006 430827.5307 121559.0476 131810.5893 302265.5057 396266.0448 355506.992 302784.7271 692327.4726 443944.9983 104783.6215 381148.4309 345153.5421 411897.2479 360709.7661 427076.8164 513926.1813 356765.7958 399281.4009 255429.979 366625.0174 395893.6135 363265.7432 334465.6784 251760.932 185175.9848 243946.0345 0 256.0683_165.5 C15279 2-Amino-6-(benzylthio)purine;6-Benzylthioguanine;Benzythioguanine M-H Unique NA 256.0683 165.5 3 256.0921_20.4 2423718.985 222312.4158 0 0 453277.3431 423706.9982 0 75775.38332 565669.1379 56255.87645 128128.9107 2448057.559 5954421.319 161309.346 0 267698.7575 300151.3477 0 34114.46995 133883.7786 104548.6536 96185.25085 1750770.447 636139.941 361114.4568 412194.0548 1845038.818 258425.2142 311630.6118 353468.742 523306.8416 143764.0823 335839.0129 399467.8581 177000.6495 1163564.629 1379840.477 1801356.885 83707.10418 510448.601 713647.0257 869140.7229 65274.68731 110933.8038 416954.1833 394258.2726 0 0 1612194.671 664649.0037 400626.4701 351503.757 319720.1649 303145.7791 0 0 339453.5191 307139.6137 0 1431725.102 376468.0175 505875.4964 580367.1902 387791.5194 373184.5736 339754.1604 352007.2473 902329.6636 1016255.375 1168446.069 342922.6286 322937.6689 302964.165 0 636353.2413 0 296433.5999 414172.0909 324849.6467 456529.817 591859.7329 330769.1501 612810.7401 1156495.858 0 6902565.509 469609.1085 368403.0924 0 531465.4875 0 359525.5138 429174.5364 461804.171 0 0 709954.467 529621.4835 0 0 80230.21319 0 189303.6801 196858.0119 5152661.551 73343.55501 504910.7638 42960.18522 0 1883947.738 582230.6984 28820.99776 321365.8417 145963.6117 408417.618 124661.3027 104611.9373 190864.8126 313262.7034 245746.7133 79969.40642 42741.4042 658230.9426 307102.2252 1679860.885 240703.6252 325740.2263 268414.2407 2712089.964 1640508.317 350462.8944 250861.4924 1572800.739 216079.4291 3327533.768 0 82243.94628 264055.1008 117024.9795 136220.2336 292520.9435 296677.783 0 0 626434.3545 568599.9943 0 0 0 0 0 0 0 0 546221.9487 334504.3328 443157.8316 2806294.923 507508.4165 1691715.709 200396.1077 300313.1931 212363.3877 688961.0609 576118.1641 1090741.689 0 0 0 218788.7729 257302.3913 1384330.79 0 484656.6746 1387175.313 1402052.19 300740.575 184675.6054 1839751.953 250622.5702 3437409.041 438432.0077 263922.4141 0 1503761.465 212986.8728 126273.1919 0 0 623076.2395 2994368.763 256.0921_20.4 C13737 Dizocilpine;MK801 M+Cl Unique NA 256.0921 20.4 4 256.1311_41.1 7607211.261 8158013.151 4925233.129 4685304.497 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 318932.5701 0 0 0 0 0 0 0 0 0 0 0 4957335.444 4836393.985 9183210.237 8891137.136 6138857.122 6112020.137 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2132666.974 0 0 0 0 5124096.283 5191724.966 7023936.104 8432032.823 5615827.529 6154311.484 0 0 0 822559.2921 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 749640.3548 0 621935.8406 0 0 0 0 0 0 0 0 0 0 0 0 5400892.625 5158530.054 7909389.654 7345324.368 4543916.355 4853466.692 0 0 0 0 300987.1336 0 0 0 0 0 588041.1773 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 370472.5503 0 0 0 0 0 0 0 0 0 0 0 0 4948847.094 4554162.598 7607344.641 9536083.903 256.1311_41.1 C14169 Stovaine;Amylocaine M+Na-2H Unique NA 256.1311 41.1 4 256.16_252 11804962.74 8401981.168 7946326.261 8012968.321 733398.8273 775960.5721 407539.0666 351459.9398 445662.2109 438043.6964 467591.0559 496536.7778 636293.4574 326786.1081 397527.3764 359371.7498 386703.8694 448971.3375 327082.7472 474173.4831 366727.0628 342249.3186 441785.1231 580053.3526 839707.4144 825777.0783 450841.215 477152.2941 338215.313 627999.2648 375281.5909 475543.9463 467204.613 446315.6769 636362.2433 876482.5465 522802.4774 474659.5222 350777.0966 327213.3926 419087.2137 490948.6411 563557.1596 432085.119 843638.4801 910363.4169 7802536.531 7489230.195 6192860.812 4842627.654 9561269.472 10103491.04 711696.8254 777957.4276 768618.7513 451545.0405 580665.7532 315438.1524 571973.3164 341829.1295 338536.9174 477325.0119 1002235.616 534654.2749 494267.3145 396068.9896 1065870.441 1381977.37 353399.996 389420.1133 584142.2982 355257.5048 1003352.356 940376.6612 571458.1295 623000.4554 380823.925 1118231.738 374504.184 939410.7394 440681.8578 560004.5658 588601.5226 543807.7589 378125.5314 452694.8656 454174.6853 763994.5296 519193.9404 571529.0268 430469.6411 718154.4939 1108041.005 1047456.482 10858100.69 10454931.89 5169945.378 6690318.345 9740227.095 9789637.503 601067.4104 532874.7212 533117.9645 590574.4179 493573.422 489158.5073 577777.1213 571237.5821 427980.8328 516764.612 330301.6587 428543.3953 453266.1168 381463.3177 415702.5552 601548.8918 378442.2968 424357.2094 527347.194 645706.0467 791555.889 781806.6402 529409.7564 598030.3735 609166.5091 514581.9294 576135.4797 711741.5788 857850.6803 477224.574 520895.2424 831654.4855 711036.8741 609767.1096 638176.0171 679677.0159 829209.5407 757552.3872 623644.4863 723403.2398 916063.39 869863.6927 9484386.768 10069880.23 6394880.422 3985032.108 6168756.365 6208683.965 565944.6988 584487.3756 434109.8298 335223.8453 861570.6359 430420.7918 401551.5651 343541.8293 650185.1285 1048029.421 747380.8921 530985.9037 434231.1841 378961.8381 703502.0476 1808125.881 589878.0639 911477.8674 422848.7505 766752.8798 788236.6349 332950.3841 430655.0965 357290.8409 345673.7665 424801.8498 548772.553 414306.5468 394814.5494 851412.1669 556134.8294 391497.6424 434376.406 632119.465 449298.6218 652053.1788 583843.626 638549.5651 699405.5817 7317238.537 8042915.742 5206303.699 14993118.45 256.16_252 - - - - - 256.16 252 4 256.2348_254 1052018467 866004191.9 921714531.2 937183649.5 115395644.2 123829180.2 82344754.89 83704717.48 92753216.76 86536034.38 93398540.02 92995743.03 115022397.8 73588430.17 77505662 76854519.41 76817236.24 84069427.77 77798293.32 87278346.55 79191032.51 75652068.95 92842249.79 126409440.3 132915645 127701712.6 86883736.36 85926771.26 70537881.53 147968043.5 81565687.29 101631066.2 90991761.58 83236820.25 141605774.7 166339306 101531768.1 95037175.45 100419570.4 73413427.89 109672071.8 96071476.89 90654756.58 88519658.84 159946387 172427314.2 1074204964 1045019090 829327543.5 603175190.1 1080023991 1157200374 89865621.02 118083422.8 133039363 79250006.99 90388191.55 42148069.22 98534254.8 44835343.72 42648463.38 61356324.4 154337185.3 101003551.1 86573997.56 57091167.59 207477672.8 223212310 65976172.08 101192590.5 123062103.8 47216369.78 170131665.5 158644258.2 142272867 137804248.7 74985380.01 208979593.1 66774304.93 172346136.9 124012744.2 118583223.1 132687161.5 132083314.7 112737363.1 129419318.5 91764573.44 170720730 123235613.9 121548748.4 78083387.59 156611361.6 188691415.8 175724558.6 1156146382 1220300465 668021125.9 806535195 1103037437 1105879377 78090173.89 77616542.63 59994303.88 76364459.18 83389920.43 80509499.08 113171987.2 116819248.7 107181988.8 86399571.88 63214698.1 79521105.12 73125935.02 94594647.04 102193878.4 140253169.1 108920814.3 87265650.81 136940590.4 112397846.1 99333402.58 159083418 112072527.4 142769076.6 120944189.8 98206703.57 145347675.2 155834389.7 175312573.1 80181804.3 123303844.6 141105588.5 128653269.2 103445786 146661046.2 118221726.4 173517649 142873490 143155941.1 124014840.1 164394475.8 101335412.6 1116714597 1051485565 842602122.3 632252185 899896071.6 921107594.9 88118096.65 83966556.23 54514911.65 57963750.32 165579991.9 78136524.88 56201265.85 56366318.28 122363337.9 205387144.4 127478596.7 80074689.99 62594600.61 55185850.04 138286066.3 313740435.9 104839160 185153717.8 69442014.13 107558409 133404957.1 54460820.97 64231362.59 54995462.46 53212735.42 69091386.15 97641454.62 74409815.82 57616322.82 152882324.5 105765370.2 71097495.03 73355672.78 105553833.5 83698771.61 141372050.5 126442045.3 126993816.1 107691149.9 1070400681 1052837038 728532719.6 1087045275 256.2348_254 C00249 Hexadecanoic acid;Hexadecanoate;Hexadecylic acid;Palmitic acid;Palmitate;Cetylic acid M_[-0] Unique InChIKey=IPCSVZSSVZVIGE-UHFFFAOYSA-N 256.2348 254 1 256.3098_252 8967079.066 7050158.621 7540341.636 7845337.552 797459.2318 852738.0364 386167.4364 408030.1997 517054.2266 460473.6715 489884.0656 473297.9021 685924.0973 358314.3899 412973.117 381486.6637 381656.9001 415137.2044 397384.3641 499722.3697 443259.6706 422365.2175 478591.4772 640543.4948 846434.4407 844729.4095 483648.3704 494624.0087 319156.6299 771127.4 384522.5456 489334.5561 486112.4327 477434.5004 673016.931 943610.5498 541208.6333 470248.9251 326888.0771 355653.1735 438790.8446 479500.617 438717.3665 448504.9877 963912.3281 948448.9487 8302089.005 7729347.171 6026351.277 4770823.964 9065840.552 8958702.965 766313.0781 773662.3316 761381.0026 567292.4906 572499.2874 386364.4156 575236.5432 393562.4803 372348.1022 485251.5163 880693.3492 565019.1265 550888.1308 459321.1521 999536.2728 1345363.085 486122.1428 446879.7841 653925.1812 476342.805 1019291.494 1009805.315 636607.4194 571897.8507 420832.8939 1213463.713 422141.2307 885147.5204 525788.1991 609302.7117 683267.9885 547921.1416 451208.5793 509640.1228 583925.1088 825438.2467 563253.9043 538289.6739 518770.4548 691896.816 1131230.987 1005034.016 9571523.769 9733062.426 4517445.45 6249522.88 8852852.665 9109211.577 653350.7232 634465.2917 473470.2949 566511.2131 467687.3233 534473.3793 789319.1712 615531.7174 528266.1221 642874.0645 456795.8276 397596.5192 479351.3516 471210.2882 538526.8136 676784.0639 466036.0741 544806.0598 493959.7328 562327.7485 889790.7107 826110.533 549605.0309 651317.482 609972.3618 551851.0898 566650.6919 742320.2098 870112.9495 526260.3267 560598.2112 769121.7389 617967.1975 556326.1101 740437.2458 701765.6195 840493.9483 692212.2206 681992.4728 730174.7545 1022173.653 912228.8026 8993292.084 8561321.695 6018633.699 4830032.909 7357411.352 7019680.149 538312.6686 540503.4611 339674.6 264528.5918 852897.8791 309147.364 209452.0349 479966.5677 611874.236 1079888.64 720552.2901 470694.1412 317195.9903 314540.328 676485.5755 2014888.235 480607.7946 906827.1233 361825.859 787399.2051 738333.457 222464.8196 333162.4612 204575.8569 279956.4797 379930.8098 459912.1762 234316.0246 277177.5655 828602.9882 550067.9669 309501.2673 329892.521 493327.7075 346403.9158 680929.3811 638004.8272 645387.2591 686424.5927 8334849.627 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706751.2364 306217.1726 157420.2594 148239.9921 0 0 3022325.795 0 1191679.819 2270557.467 0 0 212773.6478 0 0 0 30997.22418 130163.7169 372325.5846 163940.9851 656241.1328 45133.49555 523219.2764 522458.6805 1956859.198 394860.4506 1194358.259 187137.9934 395210.545 0 0 511720.5609 183102.3961 17485.71613 0 196016.8414 97527.50935 169677.327 216438.7924 176867.1113 17700.47852 502743.9268 145979.7071 241506.0857 109100.9829 309717.4248 212735.935 0 284806.3223 540674.9367 427044.6058 0 64952.04273 256.9892_19.7 C18378 Menadione sodium bisulfite M-H2O-H Unique NA 256.9892 19.7 4 257.0097_46.3 882942.9608 1506002.124 430914.3808 355698.8517 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 760404.3974 924153.4752 2240169.734 1026977.113 539360.5359 1762930.229 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 978161.3717 545527.8805 743646.3224 1146064.425 869289.3496 590862.0274 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 511689.8484 1439103.405 1506038.781 594428.587 762870.2847 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277976.3782 571396.1767 1621013.206 2049119.939 257.0097_46.3 - - - - - 257.0097 46.3 4 257.0763_24.1 1663463.149 0 427074.2258 407275.9937 1790412.518 531924.7912 0 0 650260.1881 0 0 4814574.686 3480651.262 0 0 2524868.985 4093895.578 0 0 0 0 0 785696.4525 0 719804.8023 1106122.94 0 0 0 549352.7601 0 0 907094.8724 0 0 540664.9329 1359042.183 1109300.548 0 0 0 448514.6625 0 0 872148.244 1049485.707 1037289.369 604752.7285 4379092.323 0 0 0 0 0 0 0 0 0 0 1599547.444 0 0 0 0 0 0 0 0 0 648144.445 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4310574.99 0 1482917.463 0 1188532.723 0 0 372325.1516 109130.2323 1275200.147 1414385.356 0 0 0 455924.231 0 0 0 846635.2407 1432366.92 0 0 4297947.65 0 395434.6302 0 639976.0103 0 1192008.134 0 0 0 0 0 0 0 0 0 0 4255582.971 906409.7659 0 0 1564627.098 4498910.861 0 0 366926.7449 0 347275.0217 0 0 0 0 0 321741.6102 309574.4903 359048.4778 483058.4852 0 214496.8679 654976.543 0 286387.5372 206570.8195 0 0 0 0 0 138118.0719 0 0 3806124.262 170123.8244 356169.9195 220420.025 175182.0626 514587.3672 186641.3012 127504.2485 0 0 0 301242.3141 0 193490.1391 0 0 3132159.974 216099.1809 0 0 450898.8003 634517.0461 1710471.74 0 0 948889.5855 298252.6051 307882.9864 436290.8216 1031047.51 0 0 4308604.299 257.0763_24.1 C05131;C16744 (1-Ribosylimidazole)-4-acetate;Spongothymidine M-H;M-H Multiple InChIKey=AHPWEWASPTZMEK-PEBGCTIMSA-N;NA 257.0763 24.1 3;3 257.0977_26.7 0 0 0 0 0 0 0 0 1229175.977 0 0 0 765664.6414 0 0 0 0 0 0 0 0 0 70367.14391 0 0 0 78192.7544 1003868.892 0 1415810.172 0 0 0 0 0 0 47531.70794 399366.3245 0 1317883.917 0 0 0 48019.43036 0 0 0 0 522043.9325 1136801.15 0 0 0 0 0 644709.6403 0 0 0 98321.21091 187092.4032 0 0 0 0 0 0 0 0 122132.9649 0 0 16681.85823 0 0 0 0 0 0 0 0 0 46720.04128 994521.5829 0 1361022.476 0 0 0 0 0 0 0 0 0 0 179843.0952 212641.8599 0 0 0 0 0 0 450860.2721 178416.1387 0 0 0 0 2948761.311 0 0 0 152786.0937 0 0 0 166019.7943 0 0 0 0 310251.7997 0 0 0 0 212254.4115 0 0 0 148958.7048 0 453716.4793 0 0 0 0 0 200513.3892 168851.9529 0 0 439424.3097 381903.0124 0 0 72212.96905 0 53037.24726 0 0 0 0 0 0 512130.9935 1247411.717 82198.47709 6079.119467 0 0 244165.5709 205862.5038 49868.11716 0 34176.63142 156077.4578 33977.85491 2088776.981 131547.1936 203266.5503 538783.9875 311672.7855 0 380059.4356 69670.09791 141154.1604 434844.2003 160546.5411 0 0 183944.5697 560454.7687 462229.4298 5213.425163 0 0 587242.1627 103390.9523 257.0977_26.7 C19031 Fluenetil M-H Unique NA 257.0977 26.7 3 257.0994_124.2 0 0 0 0 251434.1457 268551.2155 0 0 0 0 0 0 175987.4405 0 0 0 0 0 0 0 0 0 0 0 211306.0968 216880.1887 0 36812.16083 0 0 0 0 0 0 0 0 0 0 0 51423.89145 0 0 0 0 177011.6025 221498.4065 0 0 0 0 0 0 250291.5643 274677.6402 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173456.2317 216482.2367 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183478.1778 185933.1547 0 0 0 0 0 0 228711.3496 229278.3042 0 0 247443.3997 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204217.1405 235809.5564 0 0 0 0 0 0 0 0 0 0 0 0 40794.09641 0 0 0 0 0 228633.2323 210432.2994 0 0 0 0 0 0 169524.3445 177467.706 0 0 0 0 0 0 0 343487.6734 0 0 0 0 0 0 0 0 0 165292.7268 175574.8528 0 0 0 0 0 0 0 0 0 0 0 194037.9816 0 0 0 0 159448.8863 165231.5809 0 0 0 0 257.0994_124.2 C19031 Fluenetil M-H Unique NA 257.0994 124.2 3 257.1294_197.1 143328.1427 0 424128.7983 119788.816 0 0 0 0 213466.9529 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156564.7484 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95984.1685 109429.7889 0 109272.8146 0 0 123702.5106 0 155550.387 101592.1623 0 0 0 0 0 80798.97704 0 66863.98945 0 0 0 0 350388.4404 809049.3106 0 0 0 0 0 0 0 0 0 0 0 0 21433.12488 107929.7785 0 0 70558.90618 0 0 0 0 0 0 0 0 74506.40169 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159587.9468 287100.6193 0 0 0 0 0 0 0 0 0 0 661009.9471 0 0 0 0 0 0 0 231414.0699 0 0 0 0 302947.773 0 0 412041.7531 0 0 0 0 0 0 0 369733.7306 0 0 0 0 152489.5464 0 0 0 0 0 0 0 454919.2838 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14639.19949 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331481.5976 257.1294_197.1 C20521 Cyclo(Z)-alphabeta-didehydrophenylalanyl-L-leucyl;(3Z6S)-3-Benzylidene-6-(2-methylpropyl)piperazine-25-dione M-H Unique NA 257.1294 197.1 3 257.1744_147.3 4185955.458 264682.1374 122515.7841 144515.1925 33216642.29 33528880.34 216481.5514 126095.5503 82491.90649 191734.8087 130956.4568 209198.8563 174773.3146 165097.3007 258757.9462 133291.5982 107157.5723 167412.3276 245863.2992 99065.34499 298975.5422 251681.0381 146844.7637 177840.0057 31423186.25 30321740.04 157178.0583 151437.3735 177840.9341 240887.8946 156764.937 223952.3947 181151.4751 248204.9391 116214.9872 256697.9096 120013.8469 164512.4323 135196.2888 117456.208 83267.08926 153272.7464 117533.881 114006.722 31420088.61 30371376.49 130942.222 204451.8289 286613.7753 279803.5718 275397.7462 288000.0397 32516303.74 33272029.1 400313.224 308957.5582 237461.2353 243121.1128 164000.9353 261791.0588 228439.6153 261814.4243 483441.3746 3038309.056 215058.2604 172799.7834 303183.7342 234162.2274 293508.8421 226511.4865 287748.1411 288366.8451 30348655.8 30219187.58 243517.6852 208704.7814 338580.4539 293074.1809 315152.2802 445980.1743 311943.2132 322718.2014 271702.1659 331771.5089 250319.9086 397517.0531 201752.123 230336.0567 390369.4693 320279.5538 224268.0842 202546.2278 33430544.4 31970543.74 248563.0196 248276.2328 322300.5042 254357.207 281374.2561 297278.3482 32200151.63 31234466.49 217182.2127 217368.2895 174657.1689 374851.8434 332745.4723 282485.586 257454.8382 229736.5807 338761.4988 306898.5862 256851.7989 293341.3192 433801.5838 359576.1025 350940.2927 556202.8231 267546.7672 729891.4755 31711766.1 30581892.48 329771.3222 275285.0302 249165.87 247406.6919 217651.8514 364843.0332 259704.5202 324335.0753 224754.238 243209.7027 272050.9199 308742.9355 216020.9431 194375.835 348296.2237 257740.1103 206030.6038 314797.9561 32535437.71 32231877.38 293316.3493 340061.2999 253311.2092 139077.6792 173321.0874 138468.8416 30916670.28 31451094.91 348161.6789 252014.1474 124728.5987 57373.09772 251981.8563 219396.7468 254089.4144 593471.2351 199427.3235 77081.93926 129915.8277 212170.8599 205377.8993 157766.347 217439.3799 164527.7675 148954.0655 29581121.61 30213351.88 23952.54965 101398.6471 0 157639.9986 171608.9076 237861.2542 168200.3181 0 0 203369.4673 211895.4468 0 124893.0581 86188.78329 74021.0424 227817.217 31308533.79 31539734.01 253962.1274 162105.9342 71952.34622 252972.7428 257.1744_147.3 C14253;C14260 Dibutyl adipate;Di-n-butyl adipate;Diisobutyl adipate M-H;M-H Multiple NA;InChIKey=RDOFJDLLWVCMRU-UHFFFAOYSA-N 257.1744 147.3 3;3 257.2108_167.4 1564014.316 2030054.626 1673249.1 1550217.836 431707.018 553900.9408 323456.7528 491980.9275 1773841.838 565891.9933 627106.1253 614383.471 536286.0571 779810.1268 430372.7737 911238.0209 747190.9774 867677.7104 1000983.906 970771.0407 1125996.353 1377213.672 1148112.659 974802.352 732588.2353 1120322.51 1180123.808 1132134.949 1542701.057 822619.5453 1309876.305 984176.7137 1413801.976 1290690.693 1089959.966 1044759.982 1278772.157 1091873.276 1243199.452 1176001.403 874657.934 1332603.828 1101717.035 1292359.659 956431.2179 738814.3518 1794889.677 1686670.491 2002196.96 1263128.084 1303626.071 1283045.3 606190.1936 885924.5862 786312.0738 908730.5612 1043573.521 1035397.19 985489.5229 933600.9288 1077055.912 1909914.282 3661678.637 977334.3371 912842.6534 1087666.111 1136877.116 961910.3745 1154144.008 1064539.348 1254179.693 927492.6079 963324.2887 682835.9198 792829.3783 1128541.087 390530.4328 1330974.267 1091638.537 1454158.972 1190796.994 1136223.298 1147140.931 809621.6271 972524.1908 1219264.747 1180566.565 693825.0549 561032.5769 1031330.726 1094246.85 866849.542 566242.2472 608350.0157 1462019.801 1451350.897 1350403.207 1109200.602 1422826.975 1426264.392 929124.7207 1010588.483 757289.7533 1315721.6 546289.3508 911859.3652 482580.5476 1156658.315 976582.4346 1157695.411 1040853.813 1191442.185 925124.7285 839097.5834 1208284.794 445292.8098 1291009.459 857173.3735 1520163.923 1259839.116 351116.0678 1199983.139 1350872.774 1434844.074 1477577.785 1224815.948 1418564.04 992283.5861 624448.5945 1152741.079 1266020.922 799239.5285 1099648.235 1068381.277 1442307.981 1354771.258 1277381.275 830279.8265 1528464.355 1463574.959 1331352.633 456287.8963 1668202.361 1413296.215 1586121.804 1176526.009 1192301.156 1255655.741 609446.13 354310.5898 1193532.044 781508.89 1917630.971 925522.1251 1348183.621 925498.4668 1426540.187 970982.1759 1225865.854 1070988.045 784820.7212 1265074.367 582941.6224 1118840.868 580508.4336 1305788.632 870809.3849 834285.5939 424473.8327 1048475.544 1317934.204 1337928.411 1049309.498 1387500.732 1052539.84 1252679.726 820726.7682 1279324.212 1556938.08 1070879.282 1212317.05 962915.3581 1473396.406 1501905.296 1195538.726 923176.0119 1491782.836 1291265.731 1249030.765 1420137.993 1657976.698 257.2108_167.4 - - - - - 257.2108 167.4 4 257.2259_183.9 0 1187231.318 957655.736 1008838.092 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 889160.6544 860660.0757 1281632.142 828777.6548 1088256.786 1134292.546 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 961433.0033 1027984.216 901156.082 1056802.242 845784.0077 1045541.42 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 805728.7839 793683.7203 891729.8788 950019.0371 865417.0721 1003929.828 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 877713.0591 1166175.557 1037279.231 0 257.2259_183.9 C02722;C02945;C02956;C03072;C14254;C15638 N-Methylhexanamide;3beta-Hydroxysteroid;7beta-Hydroxysteroid;3alpha-Hydroxysteroid;5alpha-Androstan-17beta-ol;Androstan-17-ol;3-Androstanol;5alpha-Androstan-3alpha-ol;Androstanol 2M-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H Multiple NA;NA;NA;NA;NA;NA 257.2259 183.9 4;4;4;4;4;4 257.2383_254.4 72390665.34 59590504.29 62689813.24 67341848.23 8950762.3 8151343.605 7118221.493 6103016.783 5801052.637 6224531.722 7165998.239 7554913.458 8557724.137 5918721.076 5635082.261 5568298.557 5341593.54 5175981.442 5691490.617 5868817.614 4816213.751 4882746.71 6618599.56 9453812.825 9326334.151 9382354.788 6431953.837 6567462.334 5071526.134 8739245.683 6382490.988 6271962.665 7910717.384 6914674.82 9470961.276 11631575.63 7051978.2 8546412.676 5899439.422 5635542.833 6709244.691 7971538.351 6688048.893 6605128.45 11269884.31 10998491.08 74970745.61 72392258.38 56289966.99 42980307.01 77897082.05 80334282.43 8582557.8 9722919.241 9259370.981 5462802.632 8129789.273 4039810.227 7078072.75 4229541.57 4585336.137 5094590.752 11461299.72 8021945.398 8972279.653 7996579.943 14444441.36 16823931.59 7451720.136 7515201.593 9995109.574 7196835.662 11186372.76 9916444.111 8147084.134 8343948.686 6123706.681 11128433.12 6272373.863 10363300.19 6077402.042 8595633.518 7887565.897 8068991.292 4208929.022 8570295.558 6860711.127 8679557.789 7827670.841 7498957.76 5789750.19 9785111.749 12265043.92 11481055.17 81487377.55 82177193.13 43612346.45 57247143.21 75972373.21 73313691.14 6904604.671 7088726.104 6632845.291 7527037.19 7915669.243 6936343.262 7857552.279 8098052.239 7713580.255 9009428.484 5757302.81 5661301.606 6754797.704 7502855.533 7137372.119 6859806.688 8403677.584 8295535.324 8685718.68 7165293.794 8614128.94 10332753 6944705.185 7932435.761 7803425.142 7749123.317 9586044.671 8713233.194 10159476.46 7523938.584 6525620.033 8724551.482 8970919.723 6685951.413 7886378.066 8499562.774 11217945.56 8327488.608 7260711.814 7664677.32 9828918.702 9461658.179 78029822.28 76675806.41 56430868.5 43324087.17 65380477.84 62212735.7 6775374.765 6401900.92 5583088.8 4613913.128 11263549.22 5806815.179 5566759.149 5151770.412 7291692.173 12836261.1 8254950.054 6564476.799 5540745.739 5291602.993 8948049.548 19741426.71 7258042.651 10660595.5 6285867.945 8287059.359 9137583.502 4585010.459 5220254.208 4964017.881 5214934.582 5984462.399 6802893.666 4905991.872 4369471.309 10559464.35 5564197.349 5015835.231 5421482.604 7240747.424 5395229.107 8676459.972 7494705.352 7437363.386 7986236.296 73485563.65 72810073.78 51423982.55 75231542.56 257.2383_254.4 C00249 Hexadecanoic acid;Hexadecanoate;Hexadecylic acid;Palmitic acid;Palmitate;Cetylic acid M_[+1] Unique InChIKey=IPCSVZSSVZVIGE-UHFFFAOYSA-N 257.2383 254.4 1 257.2499_123.6 0 0 0 0 190862.0286 250638.6118 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241308.3258 190648.6321 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188073.3709 197511.1609 0 0 0 0 0 0 198819.4981 190533.5182 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192389.2881 194397.9246 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197131.8597 191372.4309 0 0 0 0 0 0 336813.2235 194879.8518 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161580.8324 159027.1597 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182486.1987 187849.1101 0 0 0 0 0 0 194425.3971 108229.3097 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148034.2714 196476.5738 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239737.2717 217923.6034 0 0 0 0 257.2499_123.6 - - - - - 257.2499 123.6 4 257.8175_27.9 25850593.17 0 0 0 8517872.126 14419546.62 34407410.04 33522357.11 15829723.83 21208006.97 22234501.35 19804094.78 23067480.16 29640856.38 25579966.99 26854897.43 29506849.81 34370055.77 36904187.8 28475802.69 32335686.44 24773589.97 40543255.97 29453523.27 30597581.14 28628842.65 33485600.83 36479196.38 26196796.65 39747755.66 33887521.56 34783714.4 38673547.43 21238580.76 23297381.84 33048780.13 31632620.48 23674757.96 43536024.86 25204150.7 29331216.71 32504653.62 20704515.25 25274867.43 19945814.59 18738200.32 0 0 0 2023741.705 2031412.732 2788349.701 25294809.38 26204017.48 18819055.89 24889636.56 20629936.12 25274290.97 17766121.32 19679312.47 26013487.55 25499794.24 19273414.07 54307447.07 57885323.55 53107278.99 40136763.09 39724162.9 19574963.57 31439359.3 34206827.63 30270099.13 42418419.92 34121432.98 28128189.86 22054675.5 28083012.58 30240123.94 24433423.49 29939379.93 32119509.77 30967423.99 31612240.03 24459467.82 31776573.4 17475039.77 33211829.74 23417864.04 29807367.63 27778268.58 26806039.13 29148412.62 28590655.64 30295127.16 4812939.384 2290281.077 2146694.088 0 0 0 26085231.26 30087200.19 29230199.16 20171463.7 19352284.61 33153062.91 34435632.49 35878549.11 42680325.45 9989227.3 37608794.45 41761042.55 24498498.96 30254846.1 28990944.6 32155635.37 30902658.5 34014813.21 26256607.88 27263738.1 41239679.08 39160471.16 26343522.91 26124232.41 25457259.27 28463481.32 31094424.68 20368970.21 20022935.03 24315360.06 29655921.48 28320075.51 23121836.47 30253508.91 25191398.96 24617440.66 30819451.28 32260641.84 21359274.06 24335750.76 31466978.99 40202188.34 1785877.108 0 0 1313055.811 1244799.815 1291554.414 25504771 26355634.44 25849216.89 33330526.08 27692622.68 32202035.97 24257923.39 28949850.86 33448961.13 40799505.8 28329332.16 29413370.16 13792294.92 25352900.48 23227908.25 21942664.72 14719631.22 35911869.72 36466735.65 36942582.53 31863463.38 34867872.76 38169704.65 19587321.67 39235191.6 24729772.47 19572790.46 30927483.26 36738683.29 31918109.77 21767484.77 41913735.41 10422855.66 43288831 31892507.17 24903918.09 18421446.2 32807222.76 30829168.72 3017072.634 1787415.349 1743528.211 6469938.592 257.8175_27.9 - - - - - 257.8175 27.9 4 257.9728_202.2 7808843.216 1708924.613 301155.4817 282213.0241 2164058.091 3692485.449 6628311.901 7819797.649 7422873.905 6574092.568 6718865.438 5134692.483 2828744.832 6800903.12 7136242.347 6292337.055 7430866.93 4552392.347 3171330.342 7539290.595 7912856.438 2780996.704 8685634.588 3462890.729 5918662.868 3078217.659 8364096.191 4238733.631 6076075.896 3249799.332 3520115.919 6275720.386 4865977.168 4694717.749 4803848.152 4263723.362 3545075.092 3148549.166 3741742.061 3501622.395 1858531.857 2257933.072 2755024.652 4275518.435 4515098.047 5640591.058 4251492.134 2736532.24 1259669.504 1074273.458 1142095.669 1162511.164 1879004.456 2509643.134 4208212.838 4489804.718 3405125.902 5191633.988 2747396.141 3379651.171 4548868.095 3414130.47 2569266.993 10702428.97 7714032.634 8757286.255 5443806.59 7874502.163 7912801.835 6077213.431 4665868.396 6891935.852 6364473.392 6251947.533 3379276.558 5954305.851 6353262.188 6530197.175 6434300.946 2892959.312 6367254.364 6327197.435 4266414.056 4633314.446 5094344.92 4697489.866 6851632.667 3702723.666 6820870.742 4635498.338 5367126.728 6522919.278 3280802.217 5200459.745 2553063.477 2728245.651 1826012.529 382786.5298 694685.6134 539894.1185 2082156.783 2715218.995 4623745.581 2734566.199 2991763.656 6560981.103 4397749.219 3482087.929 2897947.504 5654739.627 6088590.056 8660923.365 4125927.996 6931563.362 5199774.727 7471787.111 4767141.584 4494761.469 5369502.354 7441344.241 10736766.44 8725263.116 5732417.544 7414426.334 4177522.631 5002288.958 7783195.782 7028865.701 2535994.328 6571602.858 5763230.369 7451521.786 3226289.929 3853703.156 6645333.382 7526544.346 6140883.017 7611771.183 2442559.846 4886512.323 3605822.382 3733266.612 1845597.74 2519195.223 2794984.299 2398218.594 2067952.538 2046497.293 4444679.374 5197532.486 5861497.411 5882537.179 10523916.48 6298680.362 8009618.529 7649819.846 3639994.222 4638566.585 8100313.286 9878042.682 7474900.295 8159308.853 8529240.18 7499654.925 4654453.17 5493060.22 6100458.374 8575523.045 7715581.958 2356092.161 2351353.466 2926750.234 5517739.548 2791303.078 2664201.812 2977809.775 3289806.688 3045409.172 1891742.958 3197062.614 2735983.732 2881504.744 2342111.557 2377835.401 3310609.653 4032368.958 3977301.937 2454610.984 2313158.552 2156291.158 1504043.836 257.9728_202.2 - - - - - 257.9728 202.2 4 257.9822_34.9 1023173.402 1694479.018 1302393.97 0 652737.9873 504850.0496 1333047.099 3485922.396 1200511.141 921050.1188 1656319.903 1876860.253 4414761.811 2575153.971 3593719.678 3841913.397 3641164.356 3702486.154 3877755.138 1389144.731 2401619.791 1217022.73 1058180.267 744116.9129 702187.949 1198670.726 815065.3349 2806072.071 1883773.661 1129641.993 694426.4963 920163.6224 2771162.916 1896389.512 2187709.465 951161.2371 1094343.58 650047.4206 836573.0132 576531.4246 878142.7432 1976882.387 1296279.357 1836873.364 581772.4464 479287.2954 0 0 1800263.379 3117966.33 0 1643836.017 982190.0514 905642.1487 0 2882100.125 2349226.28 1076170.078 0 2144704.81 151963.1003 1189970.357 699983.22 1100503.724 1449949.858 1031469.073 2343563.767 1451931.786 676328.8428 986634.4486 965532.9152 791100.4077 630630.3138 877126.4843 1098492.157 4479805.281 2742385.614 2807618.209 3041805.921 2336309.492 1914231.209 580528.2021 5040200.182 1526782.004 3028542.211 2569426.312 2078097.158 985912.9082 791259.2923 1695779.393 1952609.382 2697906.172 994541.2678 1001027.843 0 2120185.313 0 1593950.884 409554.7783 1591685.203 846311.0704 796467.9739 2432100.77 1874795.254 3010836.607 533934.1509 1429657.236 819559.0992 804858.2285 1024919.29 4397976.931 1863343.976 1515581.301 2290404.87 2171982.348 2438972.042 3023887.097 2177280.309 894641.5015 2373913.535 616999.3452 674462.6236 1197209.312 2931330.551 3875601.065 4543916.127 1140725.207 1141877.79 896946.9816 4393429.143 1146585.404 4246984.882 2921634.205 1309140.545 645138.9002 969793.0777 899994.4226 1352528.992 1957216.089 554144.2946 711466.5427 582398.5077 975737.7671 0 2041417.125 754673.2934 2107328.261 0 830344.6495 709046.8426 2864126.802 972260.3808 1607235.144 1279061.592 1506460.25 974161.751 2441258.35 2012159.627 2298677.915 1565783.531 1153931.519 1139209.243 5750899.305 5136885.796 1112166.103 1596293.653 2642795.269 768963.2851 783801.3922 2068549.279 4197230.74 682024.5218 1827313.734 1185189.622 1332989.267 1525810.089 1569373.158 1460026.767 769165.8001 1538796.035 1050781.332 2381020.534 1223799.589 1516811.986 1270458.299 873105.9855 635809.831 770711.3495 3186473.22 0 2947547.482 257.9822_34.9 - - - - - 257.9822 34.9 4 258.0506_183.4 163036.6859 0 310965.2482 285234.2758 370151.7367 319388.7177 307724.5643 300041.2866 290843.5736 279857.28 283603.8338 267238.813 297157.8571 269530.9548 276326.868 281930.3943 284382.9831 302845.9355 312230.933 304397.0197 302781.295 320319.0797 303029.4684 336549.9137 317814.8362 329172.8128 299415.0815 286104.0373 300730.6895 289348.1841 282731.4752 324032.1589 319196.239 278788.1141 315812.7111 299501.9422 335911.5884 298399.8788 327350.4692 334331.6468 297165.36 326683.2865 299301.3834 283690.6945 285910.9814 299708.561 301590.6394 350668.9645 0 379154.282 367315.3388 290603.6675 357236.8288 353281.4125 288356.4138 311934.8297 311454.6406 292539.6371 303487.2464 261828.5991 289491.1579 292623.1143 292708.5419 280955.4164 248937.9989 268906.6098 299383.9896 291505.9237 308337.5073 312202.4249 341703.0431 278729.227 293504.3062 301018.8169 263632.3314 299987.4441 336781.3974 271937.9254 308580.9176 284732.1758 283102.8096 280752.1845 274338.8709 271061.0245 324412.3347 301126.8692 295405.9486 303337.0654 282403.7853 312680.2736 276190.193 304273.6487 294217.3733 303075.3214 279836.6655 324699.8241 331692.4072 323413.1484 358902.1941 314238.6206 349232.1593 365654.3222 328460.7039 328810.3689 305861.9551 295794.2341 280740.4958 331529.7883 287243.9811 323789.8476 297468.5712 293418.7883 260082.5126 256914.5401 285543.677 300890.5221 291562.6823 292957.4297 304754.6232 279522.5374 293125.3258 275278.8914 281553.6538 284299.3959 302199.8985 280385.1394 285962.3502 314188.1095 317567.7306 299422.498 272481.2153 294356.8013 298462.4309 329799.2487 349098.0558 298965.7636 283806.3788 302174.2872 318426.7755 276087.7809 287348.5605 311752.1926 298432.5511 340421.8807 297849.5389 262006.6944 304635.3622 273396.8411 320968.4027 349852.9344 339301.7696 329004.8808 314370.1332 315141.3511 274609.4926 290260.699 353260.4914 336624.7721 277313.5956 293186.4868 312281.391 282128.3834 275733.7282 292858.9612 300467.8812 302778.6309 310678.2903 269642.72 266125.7726 294351.0582 287059.3378 293196.4901 283776.66 279274.5543 318525.6748 308092.2901 295370.4211 316360.7789 318948.3926 285490.1191 336288.8567 330184.941 343819.0415 280263.9075 290648.244 282816.3485 266225.8051 316333.3507 343273.3806 282929.611 327943.5688 258.0506_183.4 C18656 Dicrotophos M+Na-2H Unique NA 258.0506 183.4 4 258.0548_22.8 1759455.626 2448837.18 2040184.73 3511812.65 1084628.257 1445947.073 692953.2175 381321.2504 1702110.877 270168.3002 843282.2104 2358538.638 2512623.824 642120.0996 420128.8396 427832.591 1441361.173 852319.7521 736949.6301 472405.021 656021.9403 381406.9118 1438862.444 1021086.791 1464401.866 1194302.177 1433818.586 734991.5007 793488.2848 1091229.943 1047728.004 1201678.933 1437335.641 951694.8227 520092.8316 2724135.028 1954980.565 1393191.518 906921.1436 1052359.755 1232445.342 1436632.505 999315.3672 616534.2772 1821725.626 1769504.081 2728156.991 3186029.82 2955272.554 1616950.44 2562373.438 2019833.385 514456.6299 1142086.189 632700.3759 764921.7507 782997.756 756676.5364 807890.2693 2157805.84 824844.13 1527646.969 1541971.364 687314.645 302895.3944 385543.5356 661077.0658 884083.3866 1388470.523 1485411.111 829597.2704 1505498.792 605355.3699 1103956.246 2574584.21 447839.4338 944689.6064 1170236.727 934022.0531 1793608.885 1148634.904 890375.7965 1170305.649 2697132.382 518243.0603 3479641.591 816378.1483 981959.095 1133312.21 1067951.773 1320093.29 1381262.018 1928243.984 1201139.858 3221113.972 3509916.881 2691116.38 3469682.531 2358953.682 2206571.504 749087.4797 1186959.141 1204054.675 1329365.593 2672786.844 638948.6256 1682623.562 186515.1869 746033.2781 2383162.89 1469768.628 427480.0943 706772.3224 429677.8371 1199193.361 812733.7633 958300.4849 745309.4042 775590.6037 1019786.229 1263075.131 1503245.321 1107832.88 1073579.675 1305748.861 461230.2683 1000249.55 612337.4548 3246523.971 1704986.475 630247.0996 1122439.38 2020392.055 1189857.407 1910742.775 935652.6126 997571.7308 952382.0541 725475.8934 931334.699 1773129.563 1135190.088 3255444.361 1861420.408 3098269.141 3521724.858 2591523.658 1794134.629 982273.2947 720039.5384 637762.6966 504074.9465 703656.2239 1111461.804 1325419.82 846052.659 1419428.102 939338.6839 1899661.903 1301862.746 1494423.929 900076.2072 1367379.16 526515.4602 671052.8849 2168975.57 359487.3316 791007.4311 664672.1996 1108358.95 921399.4736 774692.1828 1259290.467 772690.0756 1165688.863 1833062.275 754116.6126 1246552.129 949036.0468 811727.0403 1898717.571 1361019.1 653639.984 829857.3858 1747801.18 1153451.052 1094407.797 2820177.085 2945131.399 2664352.025 3995271.676 258.0548_22.8 C13048;C18951 p-Nitrophenyl-O-ethyl ethylphosphonate;Ethyl 4-nitrophenyl ethylphosphonate;Cloethocarb M-H;M-H Multiple NA;NA 258.0548 22.8 3;3 258.0715_20.7 0 0 434821.1083 863517.4136 263120.5388 133609.2294 545767.2158 0 490185.8902 232583.4235 0 1000485.903 0 51547.07831 0 95623.8261 89581.87086 0 0 0 77044.44424 0 0 0 106330.9653 648081.3749 0 0 0 0 74944.13807 62854.57969 126558.459 596815.4227 47381.31487 150505.7707 179498.7199 0 0 47817.04608 272849.2656 92003.98844 414635.6736 47037.39244 334453.4396 103872.5568 1740642.664 2939006.845 0 0 561575.7525 385299.4722 0 0 0 0 0 0 0 0 0 0 607913.8354 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 475946.0815 458206.3986 0 0 295319.5895 224701.4798 0 0 0 0 0 0 0 0 0 0 85056.02912 0 1245855.615 0 0 0 0 453452.1323 0 531295.1781 0 0 808839.3448 0 212990.1756 140265.8849 0 724436.1363 0 0 0 0 0 0 344645.9877 0 0 0 0 0 414490.446 17069.95332 286298.6999 292565.8936 0 0 222527.4951 262493.4204 0 0 0 0 0 0 0 1136507.248 0 0 0 15909.38456 6444.073156 0 229940.2483 0 895634.3849 615466.4388 3411626.764 0 0 0 0 0 0 0 0 0 0 0 0 0 83529.45353 777611.7953 0 60244.79936 0 0 0 173684.657 265913.2277 0 0 258.0715_20.7 C02778;C12116 2-Acetamidofluorene;N-2-Fluorenylacetamide;Esmeraldic acid M+Cl;M-2H Multiple NA;NA 258.0715 20.7 4;4 258.1271_224 0 645099.3495 0 0 370609.5905 333660.9776 321708.9488 392719.5722 369752.1126 398272.8845 412857.2008 386508.8946 421350.8041 388582.2031 393574.7381 359908.3285 317870.5922 378092.6132 438282.2669 426152.7315 403598.8546 421657.0095 331524.2188 430108.4839 330904.3584 300881.0737 402033.919 412648.8681 336399.8718 365376.3554 383995.0305 405326.3977 335641.5511 410716.5887 399013.7371 431843.4765 352393.9659 368863.8087 350227.1518 345335.0582 337782.42 295231.43 286101.2689 283575.0744 262149.4308 251578.6658 0 0 0 0 0 0 364576.1055 361680.7407 245893.939 508216.2664 418994.3107 535810.6596 589160.1568 416049.6792 520519.0404 295446.1121 221319.9721 325709.7488 248439.3841 346080.8889 320124.9286 350096.7549 499000.8709 297904.3931 687432.0225 478624.6778 218832.6365 205025.3339 506531.0933 504065.2329 459179.4985 329009.353 440449.3178 197615.12 359702.4941 277577.4666 443417.951 410466.1222 511404.7048 323192.0952 499427.8488 429797.6091 351817.2989 372670.9999 493498.1618 617197.9502 122256.0498 94041.40172 0 0 0 0 0 0 378355.653 380345.7014 325273.6672 380251.5098 348558.7866 335722.1728 386004.9642 422541.0404 454983.7894 344288.5997 373371.7642 354322.0109 385736.6684 359810.9271 344232.235 325980.6053 361471.0543 381623.05 369986.1267 413443.2826 373583.6953 377656.4807 363924.295 389261.5892 372459.9092 356311.3077 370958.3546 348240.6394 353351.0356 344872.5376 329684.891 355112.8697 392110.8856 392065.7939 345055.1591 366199.4234 326724.6189 370860.9063 395047.3594 365164.3176 385217.1115 364778.5328 0 0 0 0 0 0 400682.2818 405646.0035 428696.8293 490779.5023 298760.485 456442.7269 443145.5512 390275.9118 484949.4676 452748.6248 430485.8387 475217.7074 525424.7277 481070.2955 362099.511 522231.4421 534895.7979 509928.6027 558971.4734 327525.9256 375475.6233 77233.42571 0 0 591312.2795 69897.29311 0 0 0 0 0 0 0 278827.3249 259950.8544 0 0 526464.834 592084.0676 0 0 0 0 258.1271_224 C05314;C10868 N-Methyl-(RS)-tetrahydrobenzylisoquinoline;N-Methyl-(RS)-1-benzyl-1234-tetrahydroisoquinoline;Tigloidine M+Na-2H;M+Cl Multiple NA;InChIKey=UVHGSMZRSVGWDJ-RUDMXATFNA-N 258.1271 224 4;4 258.1777_107.3 822831.4214 479726.1485 455742.8808 0 4851735.213 4843978.683 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4595402.103 4550984.996 0 0 0 0 0 0 430507.4481 0 0 0 0 0 0 0 0 0 0 0 4519118.832 4429892.311 482566.3516 473623.998 0 0 0 0 4417221.04 4558092.138 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4041159.048 4082128.582 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4424949.084 4256062.093 0 0 0 0 0 0 4252855.897 4207492.071 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 432296.0532 4252466.795 4195886.454 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4478371.447 4364713.718 0 0 0 0 0 0 4241271.944 4228465.013 0 0 0 0 0 0 752228.2989 0 0 0 0 0 0 0 1618544.303 0 0 4121365.77 4140446.175 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4342652.369 4251111.006 0 0 0 0 258.1777_107.3 - - - - - 258.1777 107.3 4 258.2387_252.3 1450015.047 1434602.826 1503041.832 1148147.484 220240.4429 112360.5568 119330.6749 1699424.798 959857.1212 0 198341.3578 1003881.942 151325.3608 45211.05578 1091242.659 1042191.088 494006.4053 951137.0199 799480.911 637438.0895 109583.3314 553198.1616 1600283.233 1398638.309 191783.4065 163907.9036 823231.4337 0 400422.0524 360265.1948 348589.6674 205446.7483 0 982361.8954 480692.9774 452430.7057 1503914.754 180023.1268 93346.36301 0 0 719487.9847 655527.5998 1300439.925 316075.839 135655.5703 1403003.467 1429814.735 913519.9708 829815.1685 1208726.829 1081451.044 276141.584 267269.8194 1477389.241 459683.8911 869711.8417 1069689.296 654916.7274 1464999.848 250315.0559 814558.5451 533650.2862 262866.864 783312.7673 1340879.495 140483.128 559170.4831 0 907680.6264 261950.6452 1674512.969 230908.9032 180936.2288 429806.6144 1306958.314 1325808.224 288675.6337 207837.5057 293079.3291 33153.45944 679925.6325 197688.6213 115601.4909 758438.8995 1375914.086 1932912.178 414542.9617 1737969.764 204255.8729 1341192.856 353197.5582 329445.4247 214418.446 1182842.216 1625194.393 601187.0567 874326.9936 932690.0875 1176478.387 333726.6875 549564.1699 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339716.3153 290754.4386 439310.3746 430268.7296 324268.084 429345.958 339409.9887 346960.8985 327679.6576 345451.204 285240.0184 308222.0961 445718.8568 144719.5353 316230.4644 204512.2642 398909.3916 327578.3613 444793.1059 250008.3982 565809.1711 384974.3758 285917.6745 259123.7132 198076.6974 282302.425 286944.7218 403890.2457 397493.6807 406518.2624 253936.7455 188283.7262 318373.3963 169712.643 361012.1071 146535.0146 219845.9277 424086.6745 245323.0369 453587.7395 441240.9634 492427.5673 453181.2 329848.5907 270822.6262 293978.8578 254388.2454 351915.8024 293731.007 276794.9916 329259.6031 524142.1499 279732.8781 136667.8755 456171.4165 380663.7687 500434.0469 193662.5675 306191.8556 464062.2195 371749.4342 382313.0122 372926.7243 372350.4348 489024.4919 214087.1324 83419.21748 240991.2166 373035.0264 362072.1033 177905.9778 404685.7954 314359.6681 328031.3652 479867.9266 216450.2548 360398.4538 398808.8022 504804.5725 270747.7657 387319.3171 383629.7222 331770.0774 325745.1221 346129.4169 317214.5737 259317.7705 293903.6803 360060.7341 390953.6932 183488.5722 442932.6229 213786.9372 277327.9602 233684.635 174358.176 191497.8282 110251.8231 463299.1533 0 445303.7853 336566.991 294001.4645 239025.6072 367380.9324 396017.1712 388971.2058 386420.4044 323397.386 373944.2807 304188.7324 386531.9662 407596.714 430288.3025 406692.7774 334141.6456 353089.5797 468627.5574 472895.1028 299555.0355 392727.5284 378376.5126 415918.4888 358701.9965 324105.9874 383454.0048 391952.7255 156378.7455 283918.4027 255175.0973 388285.4889 430622.9879 465071.0653 413471.8935 356925.1807 462122.2376 409504.2982 421040.1153 394369.8979 421724.4019 132686.37 157279.4129 0 90644.12593 91215.23065 87553.87781 502059.8563 514886.3711 347952.3285 304187.1204 442496.9927 377214.7923 397397.6072 375391.9691 395940.832 452748.9552 350527.7534 466091.602 300766.6001 268386.8381 460164.5908 429642.9916 352541.672 414032.5048 309955.3218 323502.1528 570791.3721 342072.0003 358440.7606 235637.5378 322818.485 358556.814 349865.682 333692.5982 330863.252 231814.7573 258948.5581 297350.0064 239552.3756 358313.3637 230751.0802 351167.7921 535510.7123 340433.7282 406478.1287 200773.972 239790.1541 232158.1182 259408.8449 258.9296_146 - - - - - 258.9296 146 4 258.941_104 1745421.129 2760862.013 2397780.208 3711627.464 5009510.081 11609447.61 8978591.165 7755675.875 9018693.861 8668539.656 9119483.692 7053038.6 7297132.868 5904466.816 6992853.006 5227840.042 5244547.837 6312532.352 5709201.537 8868229.548 7909903.381 10452035.75 5715947.168 6418145.021 7915668.489 10228807.75 6423045.02 5986828.115 7853948.519 11834401.25 8789433.965 7879737.02 6092492.77 6566498.219 4936952.702 8858397.837 7490198.755 5006279.162 1031910.644 3102317.062 1894145.577 3292279.54 4625549.909 2731180.192 5030702.975 4909459.157 0 5251392.043 7778887.357 11975662.45 8287480.413 8647287.884 4452545.084 8413027.392 5531926.59 12304253.93 2901151.118 3113342.483 6511668.565 3846176.007 3761889.75 4376320.808 4968488.862 9476568.529 8488322.853 7909473.758 6345808.242 5381641.948 4356067.714 6475272.257 7035969.95 5906593.365 5518908.757 4705234.73 7180985.927 7664121.81 5647610.678 6903464.086 5434601.187 5600836.885 4949456.082 6104783.082 7786604.94 6161089.765 7336821.109 5340858.696 6723661.241 7417822.486 6015022.254 4931839.211 7771068.447 6533327.942 6419554.076 5481937.355 3784106.004 1305281.677 1244277.3 3247012.633 2304882 5120445.662 2953468.54 6006426.1 7931779.898 9940244.406 4711495.725 5630790.866 6330601.425 9090503.273 6609595.892 6232045.141 3011362.576 4911308.802 5594038.281 5873245.486 4331459.39 5823072.926 6990481.869 7193939.451 7421059.016 7301773.652 15634165.73 7830187.181 7142050.134 7004131.619 3928115.78 5401475.774 7721775.049 7638455.095 4755944.014 6574920.452 6892213.022 7621529.965 7663375.159 3745351.458 5694464.652 5144042.556 8153893.783 5877822.631 8443657.952 5935524.461 7071622.459 5085961.118 8937447.807 6639062.305 0 2006645.885 4103219.24 1467387.552 3008477.71 4766575.126 5619312.881 6879519.288 4349352.961 3978988.435 5922973.682 7308198.535 6246974.947 4600213.911 4470942.476 7651822.973 4814488.84 5008502.207 5150147.477 4061652.455 3069128.595 6938490.055 5555944.839 7612238.948 6461053.725 10449557.91 9965123.568 10826093.9 8208791.793 10617792.63 8377862.164 10053822.49 10758991.8 9797777.18 6463868.819 10964952.77 5160957.065 8033199.032 5980949.069 3835333.369 3106325.142 4215368.091 8583457.586 3248521.071 3141188.007 5692683.282 4488068.646 258.941_104 - - - - - 258.941 104 4 258.9724_205.5 500578.997 503961.5542 0 0 0 657792.5318 521319.8147 518008.3979 401004.4401 447270.5505 272469.525 418355.3607 198936.8757 148763.6887 251152.2441 453573.8168 363345.755 207407.1015 131052.5492 596545.7187 420485.6208 229181.149 135572.2238 171893.3563 197305.163 372130.4666 145225.3001 390607.2125 376143.4069 780126.0921 260171.832 267359.8367 402475.8045 594665.5792 142387.5882 409362.5916 248969.4756 490377.9701 454939.0352 225983.7827 360174.0783 198126.1008 240152.0168 227257.5348 700644.467 234476.5928 194326.8641 365657.8184 0 0 0 200851.0072 153437.9222 207251.731 85504.68669 190737.6608 89163.92104 226054.7357 141190.1114 326576.7259 336746.486 403734.2147 87759.0968 1123054.41 418345.8816 527282.5803 259689.7232 476224.8538 254551.9887 353933.9606 404491.2608 260826.5381 274227.7143 468476.0754 455577.817 215383.8375 357996.0987 362078.8803 415602.4346 244569.0877 218015.8808 462117.8843 221065.7767 361565.6407 238923.0966 193371.1279 448645.8796 313978.5099 378784.7924 230256.7512 372347.9426 410614.5434 406187.2293 476181.7872 261325.8967 257755.2869 1381521.07 0 0 187480.5399 256936.0204 328904.4315 128710.0919 179261.6629 172166.6192 532697.3764 239456.2896 302769.4613 191553.6662 341915.9096 296049.8493 230312.989 143530.4122 288219.3287 533578.7177 258162.6358 521572.9042 273910.7649 237813.9298 542709.7091 862325.7961 602884.641 572784.2503 468071.4247 244380.5996 304404.1279 599695.3179 371808.8896 291023.9882 215190.1692 178512.0305 350799.4854 260141.3455 338065.5805 548253.1736 284965.3821 323981.3525 466972.8253 216337.6977 389423.4066 712686.7203 673491.6505 355932.4368 622479.714 0 979697.6141 721683.7752 0 208622.1649 231706.9813 236562.7158 295332.4805 397831.6632 505221.0286 213304.2061 365056.3373 250380.3611 180679.3314 446266.1571 249054.5229 208760.9951 254867.542 233583.9897 243315.588 259039.2943 396636.1469 358508.0787 422356.2456 450343.0732 211071.3029 208653.5003 194628.1286 211950.9755 272678.0583 275124.291 392220.1449 184866.44 215272.3153 936274.4939 252267.9529 234408.2547 217655.4622 203756.677 259719.7487 496584.9225 265569.2912 264831.354 0 621291.428 0 460039.2896 258.9724_205.5 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+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;NA;NA;NA;NA 258.9724 205.5 4;4;4;4;4;4 258.9805_30.7 6103518.084 1035895.811 2437713.103 2921333.384 284328.9552 411766.7594 5274674.414 1705669.78 2905844.043 4869662.269 4053195.253 4672861.485 6094869.996 6032739.563 1659248.644 4379715.03 5036773.148 1056814.915 3933473.901 1969847.849 3506248.376 3274320.4 1507093.709 4150901.477 285695.5851 251756.741 3627356.907 2039114.163 5893660.804 2715509.138 3845614.532 1234807.606 1341277.684 689574.371 3594245.797 3585457.053 4795905.93 2265717.434 4726613.569 1994248.357 3730842.221 917491.0194 5607526.359 2976180.044 1161638.785 112429.3725 2903998.138 2864567.884 765620.2922 1149837.501 2025878.582 1972009.992 712403.9066 1015554.836 5693321.734 5936658.428 2686210.445 1013827.186 2347854.965 6048294.308 3789922.726 4434366.022 1848787.585 1346292.003 1173445.314 2985685.356 4977168.986 5465004.089 2549029.38 5476828.614 3377873.293 211092.4268 775934.6122 317459.3479 5450576.895 1706530.394 3777205.117 4889352.21 4968006.039 2733044.33 6130502.406 365625.0044 2049315.554 2644312.478 3084374.661 6053480.4 5591972.814 1198579.696 4985085.778 1879001.234 3174733.623 713453.6926 364578.3603 1456072.987 2633214.124 2502728.046 935366.1909 2856207.457 2643890.51 2388059.572 0 0 1110745.881 2538682.396 1327684.002 3934893.089 3142207.177 1704137.329 4487725.012 2136617.196 180243.4303 2962510.179 1061865.028 6130864.482 3944037.293 4046873.523 3532210.033 2711680.769 5081095.154 5188764.914 247439.4094 0 4601711.295 4289225.483 4425096.594 1337026.591 4121376.028 2020085.267 4894982.091 4439209.145 4447187.839 2802037.629 4956356.284 4179046.228 3055240.319 3864713.482 5146664.065 3096303.491 6496756.621 900510.9236 762118.0925 0 3981042.311 4022221.44 1875191.673 895757.2004 4090912.204 3414999.768 208612.2585 711347.0783 2555508.193 2693459.205 2387196.032 3653495.126 2538593.977 5144457.427 1781808.153 864804.6429 5331080.012 4572325.227 2370473.934 4534296.06 2606557.51 3281697.547 5941272.798 4382004.294 3014089.315 845170.0134 207945.2467 1457795.2 2168515.967 6065270.236 4804205.451 1202281.548 3407475.102 8795107.887 1731858.195 4727590.074 341129.6439 3721325.125 3067711.439 1657563.286 1850071.809 2017162.206 2494628.142 446836.2947 864183.1241 4428252.958 5302075.797 829564.6197 5660765.84 258.9805_30.7 - - - - - 258.9805 30.7 4 258.9951_19.8 0 7599530.567 1870287.312 1147155.683 0 0 0 2710054.933 0 0 2938881.224 3134350.791 1418964.633 0 1976103.458 6296641.246 11011092.43 3625289.632 3661561.839 541354.852 3590343.251 0 3347340.803 0 0 0 0 3076978.239 2938963.379 0 0 0 2332508.986 0 0 0 2263554.823 0 0 0 0 0 3445201.656 2987637.407 0 0 1380243.821 918898.7957 8844661.611 5589554.53 548090.0272 558159.9179 413594.5556 0 0 4931378.131 0 0 0 461110.0503 0 0 0 0 540739.0638 0 0 0 0 0 0 443909.1006 0 0 0 3637215.665 0 0 0 0 0 430606.3755 456415.8672 0 0 0 0 0 0 2132074.304 0 3887402.687 0 823838.5505 1106150.146 0 7439025.62 3281642.564 337487.908 273602.0162 0 0 1376859.772 0 1423062.573 0 0 0 0 1368222.318 3371133.259 2374680.728 0 2828547.24 0 2009989.38 2143026.842 0 0 0 0 0 1851322.833 1566245.438 13885516.52 3534055.233 0 0 2488442.35 8075175.018 0 1926548.357 891365.2392 0 0 0 0 0 0 0 0 0 266333.4703 266426.9696 3083610.506 3657019.845 0 0 0 0 0 0 0 0 0 0 0 1678410.349 4838726.931 2964049.162 0 1158666.86 0 2429607.147 0 0 2338692.915 0 0 0 9750176.942 0 0 3438418.223 3727224.661 0 3478172.906 3401273.619 0 3611678.319 0 0 0 0 0 0 0 0 0 3584947.624 0 258.9951_19.8 C19557 Treosulfan M-H2O-H Unique InChIKey=YCPOZVAOBBQLRI-UHFFFAOYSA-N 258.9951 19.8 4 259.0062_52.3 0 1451847.283 4750561.883 4988699.276 11737856.84 12243540.45 1407117.678 2719777.641 2410060.375 3097610.972 8023445.59 5926663.42 6157236.684 6783936.44 3250411.704 6652301.615 3903783.892 2289229.209 6435144.356 3219181.66 5755956.358 3979961.072 1793902.587 2461766.818 11337633.8 9250218.319 0 5456295.885 4473274.45 4311914.429 1796447.549 2600932.627 5591793.058 3377519.681 5672970.053 1677561.451 2456129.1 1713973.114 1556959.922 1794418.724 1213886.932 4833437.041 6728007.016 5901663.647 10894327.31 11010628.45 0 0 2326310.531 6410410.89 6293179.527 8846638.139 3331674.049 2750077.017 3985394.243 2224153.957 1069366.679 1779464.297 2870222.111 3281089.446 1403465.138 2190510.826 7596025.492 3769825.469 4220461.831 1163140.311 2497223.948 4583137.367 2481436.91 1338869.447 2219546.213 2151543.176 1580926.925 1739990.374 1646683.711 4856164.723 2923922.287 1700495.134 2133813.651 3858996.686 3237123.022 2043022.362 10989769.66 4374623.764 7208226.19 5862261.141 5751795.842 2523339.608 1972785.065 5189027.478 2525549.887 5717926.887 13035735.53 13344777.5 5691580.073 4609412.236 5405538.186 4200233.386 0 5747666.714 1120680.27 724289.0105 15157035.98 3095789.33 3043513.571 3193257.212 3047644.898 2277036.852 6376508.546 2688436.775 3976623.663 1114807.211 10335328.74 5717918.538 2318405.503 1468314.365 2844944.288 6110408.319 4436141.817 6207880.369 1057556.353 789314.8385 2405459.915 3832326.729 4123701.413 8402282.636 1438099.941 4019276.728 7227332.104 3094509.678 6340723.559 3266168.766 5155111.845 1383102.913 2478273.813 2440246.905 1398133.31 1519240.208 9339330.53 2990475.618 10097714.3 10102966.29 5286617.028 4208541.891 3976555.185 3585233.589 4175964.586 4522668.61 405813.6852 187570.3381 9257541.399 0 255062.579 357273.6923 2937768.476 2573805.976 3640009.693 7831248.545 1625837.536 2978506.573 8944642.241 6273668.337 13993936.64 5694557.651 5401276.143 5886261.061 5416137.471 0 160066.1365 7054673.211 7018245.6 3143705.56 780878.2901 6886373.032 7962100.561 8402626.578 5992981.902 1477128.651 3741604.991 5995051.596 1580811.735 5903240.331 1825797.388 5716131.527 4591717.701 7593881.629 7443521.634 5135961.2 4917936.527 3359219.17 1222632.588 259.0062_52.3 C04188;C04582;C10911;C18690 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;Bromacil;Phorate M-H;M-H;M-H;M-H Multiple JTFITTQBRJDSTL-WATOWXBHSA-N;InChIKey=CNSJRYUMVMWNMC-RITPCOANSA-N;NA;NA 259.0062 52.3 3;3;3;3 259.0114_20.5 0 0 0 1453290.021 1896861.371 1900958.954 424755.8995 412187.2283 1462820.108 717748.1758 982322.5322 1047213.335 1280111.016 613401.6585 614438.0866 708516.8808 471985.2736 300842.2055 502509.8301 284811.2007 544196.5409 717456.1106 720338.4988 790895.726 1745005.372 1653253.534 720772.262 873108.3601 418079.3534 1355211.846 735726.7806 919328.2108 1086371.006 422348.8274 422748.8103 1753581.089 1374441.22 663462.8997 372228.6948 784510.0495 379461.271 801131.7615 524832.0461 314923.2187 1631670.897 1693185.76 0 1883399.016 0 0 0 0 711694.3373 730495.4639 847266.1583 223911.3935 383497.5538 520993.2928 684796.0724 1690049.028 384603.9042 769888.4634 1041162.35 552406.7159 202832.6875 448878.567 340220.6207 640419.1304 1721454.646 1420205.884 384732.1979 1611236.199 805234.1133 665752.5047 1312825.509 743289.7131 672407.1923 429716.9496 819887.8895 1072599.676 586885.5295 565127.3059 685983.8868 1661205.869 223003.5813 1830064.787 1184494.722 853304.7434 554905.2726 1135370.912 547390.578 1136615.313 1511521.74 1590973.11 0 0 0 0 0 0 733649.5043 689596.4697 802114.1316 620550.9189 1000229.147 443580.6173 913332.1214 583026.6214 629352.1366 3988737.892 1076544.275 637808.6664 985654.091 617033.7456 705672.5373 602046.9723 873342.539 896612.6193 556001.877 610781.4115 774646.0375 732196.6933 546662.1627 692154.6421 1371319.547 964005.7765 576393.1975 700397.0285 985784.3846 1408054.551 1018440.623 812659.3752 1389392.194 684256.4416 1259198.038 623640.8096 768064.8314 756446.6114 508175.3498 908145.4832 1114463.47 1128848.483 0 0 0 0 0 0 751042.247 628309.7266 571953.7082 248099.0043 366488.9691 639632.0803 1028488.749 660707.3711 778180.9779 476396.2521 582115.2787 1204603.135 1231450.727 1263417.088 1361315.457 580769.9972 556654.4928 1784665.314 243790.8947 615803.4686 616343.2799 577918.5289 833160.5719 359020.3209 350661.739 1522080.138 788220.8078 1830849.853 1177799.899 359704.5223 817570.453 891306.3668 1041247.926 1070411.893 707063.1961 1092135.995 2064627.79 1743052.184 1399577.887 0 0 0 0 259.0114_20.5 C01067;C02827 D-Galactose 6-sulfate;D-Glucose 6-sulfate M-H;M-H Multiple NA;NA 259.0114 20.5 3;3 259.021_46.9 0 333564.2983 1241141.027 0 508262.2837 942066.5716 386266.4641 1298900.95 2533286.893 249253.6244 1608822.219 3736597.496 5952564.592 2177068.873 1455741.386 1534750.65 3290680.446 728403.2678 2391205.143 688850.7248 1891111.379 487027.5099 1428950.966 2504488.3 713018.8909 617853.2089 930033.9276 2491210.649 1818721.594 2892925.155 1823555.501 2022240.933 2761371.57 1668457.392 923279.2502 4516940.383 2114157.76 0 876110.1978 472002.9788 78197.11501 5330768.279 1631443.116 985120.8403 812940.8653 875335.9944 0 0 133533.8258 0 0 0 0 0 2825037.718 935961.5887 0 1293310.602 1716979.209 4769172.567 1384860.483 2140531.762 1877528.059 1637828.134 1102429.226 259832.9946 347944.0856 1828578.577 865582.4619 2281041.242 1104812.811 0 338871.5857 434491.1167 3631620.101 143985.4309 1141837.229 1053842.192 2214155.063 3550979.36 807178.3923 262705.7942 3461049.484 4745661.675 0 5056513.828 1545645.012 2396992.957 1636062.318 713683.5546 1486379.162 2820778.214 505541.2776 329993.7005 0 0 466427.2807 592285.5037 0 0 415603.7316 316009.6177 2710970.19 687990.1748 3721936.474 658379.5203 428460.776 672993.5213 531996.5667 4586763.144 1267575.732 435053.3204 3331886.172 2966675.834 1225228.725 1221074.155 775979.6695 1957095.329 2991625.013 2475841.911 412070.0329 257329.2456 625664.1178 2005305.981 3575015.331 2380161.378 521846.9766 2090385.418 5826715.086 2817811.75 581981.9821 2060854.301 4124779.715 592986.3078 1296688.977 417741.3621 927675.8567 1237510.801 556651.3372 1362423.293 217902.9812 643436.6835 739784.7806 464983.3135 443485.1292 187496.0159 0 0 0 0 892216.7866 0 1486266.687 845975.703 2566646.114 2024284.839 2590824.961 2970105.449 2011316.185 5493249.571 2070500.176 2232068.056 1588161.773 878145.2512 1094282.314 2751874.449 288058.4218 47310.96693 33747.83287 2263802.985 2251180.182 955401.8927 561147.9663 3059843.862 3335612.601 1964132.08 1212572.672 2497846.305 3203837.118 1560357.252 3566494.457 1549882.57 1178886.181 1629879.122 771364.0552 0 0 0 0 0 0 259.021_46.9 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;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;L-Gulose 1-phosphate;beta-L-Galactose 1-phosphate;L-Galactose 1-phosphate;D-Allulose 6-phosphate;Oxydeprofos M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;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=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 259.021 46.9 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;3 259.0267_37.6 1292934.853 2734887.778 1644580.841 1808869.01 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 1800896.571 1901332.444 3179900.645 2516138.512 2209009.202 2244401.826 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 0 0 0 1761121.818 1884782.83 2276411.9 1982468.99 1785369.204 1678282.276 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 2111363.884 0 1371918.964 1422181.124 1939984.578 2500426.052 1962719.59 1631140.716 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 1737169.519 1854017.85 2973787.069 1870735.937 259.0267_37.6 C10056;C10086;C10088 Demethylbellidifolin;1358-Tetrahydroxyxanthone;Norathyriol;1367-Tetrahydroxyxanthone;Norswertianin;1268-Tetrahydroxyxanthone M-H;M-H;M-H Multiple NA;NA;NA 259.0267 37.6 3;3;3 259.0555_19.9 0 1160027.179 0 0 349136.6334 301453.2081 0 0 537147.516 83895.44892 96687.98907 128590.731 457806.2115 0 300007.2224 66240.9523 66078.10839 0 0 233883.0458 307102.4424 544596.7297 1113279.04 0 237990.8048 266374.7541 37152.25541 48862.523 0 533526.4131 575390.769 211867.9132 120088.0622 53363.15355 279009.3954 113498.9372 0 91286.00469 0 491949.0377 29978.59749 84370.50979 504173.2441 47098.52273 265292.9931 280235.0729 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 0 0 0 0 0 0 0 0 0 0 0 762701.975 656367.8013 0 0 0 0 0 0 336446.0414 0 0 0 0 0 0 0 0 0 0 0 0 41420.87295 0 0 901099.902 141913.7751 0 0 0 0 0 0 0 0 0 0 0 0 0 93791.44254 104589.0822 0 0 165466.4349 150189.2763 78347.09752 0 0 0 0 0 0 0 0 0 0 365906.3063 0 0 0 0 0 0 0 0 0 0 0 0 388310.1828 0 432569.2187 667894.2676 0 71585.30286 400490.8325 134269.8609 97428.14575 80398.14732 430109.2172 368503.8166 0 0 0 0 96244.17316 61865.47776 0 166429.3279 110432.0886 189300.8523 112012.2736 435333.7878 0 61521.39859 88154.19678 0 0 121096.4851 114033.8073 869366.755 97155.95553 0 0 0 1181246.814 259.0555_19.9 C00766;C01927;C02099;C09321;C14231;C14232;C16208 Flavanone;23-Dihydroflavone;Isoflavanone;(2S)-Flavanone;2-Hydroxychalcone;4-Hydroxychalcone;4-Hydroxychalcone;1-Methoxy-2-hydroxyanthracene M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl Multiple NA;NA;NA;NA;InChIKey=PWWCDTYUYPOAIU-FLIBITNWSA-N;NA;NA 259.0555 19.9 4;4;4;4;4;4;4 259.0631_50.2 808778.7666 340100.8416 433978.2053 0 0 0 296279.7792 422729.7185 317942.1558 315374.9884 350211.9094 329343.1029 406047.0129 237545.3064 338799.735 426377.434 288963.9923 250089.8633 340606.3845 282352.4817 354613.2174 339735.2726 0 406339.3422 0 0 525530.3654 614992.1508 600040.5466 0 0 282660.9699 0 0 391495.394 4252413.771 0 0 420305.8827 0 348923.6039 0 441728.8137 248450.8886 0 0 0 997639.6445 0 0 0 0 0 0 0 306247.6935 0 0 336253.4937 0 0 0 268500.0989 0 0 0 1492331.83 0 0 0 282580.833 0 0 0 0 453299.1899 0 245791.7946 314811.2284 161757.6128 0 229015.6501 0 746284.2432 0 0 509110.125 0 0 0 0 316303.5069 0 0 2954385.659 0 0 0 1594360.209 0 0 0 0 0 0 0 0 338118.5344 1135691.108 0 0 0 0 888468.5748 1495085.943 1082763.134 805480.4399 41785.61403 691005.7222 1006227.925 0 0 0 1455191.657 985267.0662 0 929033.3068 1129967.947 1645282.364 482417.0556 672053.6716 911340.9862 2158658.098 881836.771 0 761842.6012 34225.39457 0 1478577.709 0 0 0 0 0 0 91348.82536 769600.9066 920081.1416 0 0 2041406.552 0 0 0 45983.85021 544681.9469 0 0 928050.1535 220949.1546 153865.327 399927.5599 0 804120.2007 1691606.031 1264825.646 1607899.375 0 0 1100304.222 164625.8371 134869.4923 0 0 0 1104616.28 0 320423.4921 223985.6115 96935.74894 0 64256.59044 0 41527.95834 0 0 0 0 0 1835804.475 1307353.469 259.0631_50.2 C09010 Khellin M-H Unique NA 259.0631 50.2 3 259.0752_69.5 0 630975.4315 474928.3599 414073.6104 218762.5969 265939.1286 0 0 0 0 0 0 650894.9703 0 0 0 0 0 0 586270.6922 0 106329.7946 261868.5541 0 303217.6178 156657.4539 0 0 0 0 0 0 171875.1054 0 402564.8934 0 0 477237.8503 0 272334.0307 218126.0741 309882.9854 0 0 273826.5747 308584.796 243112.1984 290458.394 0 42436.52809 675751.5043 664369.3614 288121.0849 196155.1193 0 0 0 0 0 673304.9662 0 0 0 0 0 0 397230.5078 0 0 240292.8789 0 205088.2959 162196.0055 227060.6566 0 0 0 201234.6429 542509.011 0 0 194115.1235 136531.464 0 0 336333.2861 0 0 0 114515.3965 209003.8668 180079.0089 244718.8823 215119.3447 1003019.069 883432.8577 446786.6919 574795.5027 806153.6785 634043.4481 0 247598.2137 0 364663.018 0 0 520360.1587 487495.125 142114.3499 588294.0509 0 0 104267.7839 0 521895.017 331333.1829 320752.3136 259524.0147 0 538383.6431 137263.377 150912.0324 363784.8184 296074.8804 53269.94337 168282.9607 150253.6844 0 0 461001.4428 252314.5245 140527.3643 252727.6813 228993.8481 472262.38 272447.7151 302167.4958 114950.9771 224925.0256 308366.2963 457147.1625 455153.2947 823961.8966 841336.6862 494656.5907 673316.9164 328312.0882 299605.6249 208824.514 225827.0048 185562.4866 0 0 275254.8558 363761.3264 257971.0825 278033.4759 0 303057.0669 177998.607 522209.6216 326835.446 288138.723 362361.0999 232752.4496 430137.8134 332910.1294 232225.1813 228834.1441 336738.9193 310754.31 194296.7998 185353.0712 362704.2427 229486.9525 254595.6924 212724.2613 278995.2219 358658.3958 144556.7362 374203.7123 199336.9604 188135.8759 287976.6125 227157.0017 550603.1445 551887.292 526459.4256 554252.5395 1256395.188 0 259.0752_69.5 C20386 Biotin sulfoxide M-H Unique NA 259.0752 69.5 3 259.1282_20.5 280361.4766 547417.4631 1286203.65 418337.0996 149478.399 142563.1672 0 0 172963.6893 0 0 108302.1476 279149.7064 0 0 87178.65055 129941.577 0 0 0 119745.5093 0 72246.79935 0 95190.54359 54839.87542 107457.3541 67668.66187 0 0 0 0 0 0 0 126587.7117 80382.3393 68399.56606 0 260059.9037 0 211528.8717 0 82150.13949 88004.08136 82505.98646 432987.8104 0 730958.8792 704401.0801 284999.9389 148549.105 0 0 0 0 0 0 0 49926.07587 0 0 39485.48958 0 0 0 0 44326.23953 419921.7231 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17358.06431 0 296199.2299 0 0 0 0 0 0 0 0 97531.5543 82780.3191 477185.4213 478676.6803 158048.3799 0 0 0 0 0 167940.5978 0 0 0 0 227620.8653 0 0 0 558862.8649 201366.6188 72099.68652 0 0 58915.84566 0 0 0 0 0 132860.7581 81591.71162 0 0 169347.8617 667455.896 73920.82214 184707.3232 0 0 0 0 0 0 0 0 0 276540.802 730632.9708 128430.1121 437255.1449 473043.2626 130274.6185 170443.5654 0 0 0 0 0 0 0 0 0 0 0 0 23609.12228 679052.3919 0 0 0 0 0 0 0 0 77616.62416 76678.24565 0 0 0 391729.6782 0 78413.77514 0 0 63075.41865 0 0 110573.3773 0 0 0 131579.8399 673256.8323 508685.4311 385896.458 259.1282_20.5 C11113 Methaphenilene M-H Unique NA 259.1282 20.5 3 259.1812_123.4 0 0 0 0 162158.0886 147460.6605 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142522.0601 155794.566 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140580.2979 130774.51 0 0 0 0 0 0 154873.5475 166774.6582 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132676.8199 133255.612 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145566.8217 143156.642 0 0 0 0 0 0 139432.386 126780.1824 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128037.1388 136570.2835 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148231.0812 135695.9935 0 0 0 0 0 0 136929.7315 121627.9591 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127687.1134 114144.6883 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152326.5817 125989.2388 0 0 0 0 259.1812_123.4 C07363;C07564 Oxymetazoline;Afrin;Ropinirole M-H;M-H Multiple InChIKey=WYWIFABBXFUGLM-UHFFFAOYSA-N;InChIKey=UHSKFQJFRQCDBE-UHFFFAOYSA-N 259.1812 123.4 3;3 259.1899_199.6 676550.1186 274853.1185 360945.6688 301387.753 558580.9417 246762.4214 345804.4508 317349.3494 591940.8126 311588.261 168283.296 71312.21435 184313.3354 233578.5484 340229.6274 356049.9625 396574.4723 332292.1139 250273.0163 238798.3432 397848.3248 440583.6374 340260.5674 421091.1319 377351.9885 347751.795 377474.8109 452886.5021 404258.8404 439354.476 257130.1304 315836.7277 440889.287 223192.0879 313594.9849 187188.2542 249506.7046 315082.6046 366787.7012 240475.9782 404093.5146 360013.0938 487985.5754 370813.9626 329835.9788 395059.9755 114843.0597 458896.673 711672.0063 330843.0193 176376.1798 279553.3441 405442.3787 229592.7851 317486.194 356723.2664 517287.6615 246264.1033 219317.3883 243404.555 175284.0965 539871.4548 825967.3509 639645.0133 371079.4544 311871.363 494704.9506 304831.8088 264132.492 231747.007 330092.9561 235353.0107 266575.6993 261353.7586 272200.6322 289907.3911 500996.6063 305024.4657 310268.4141 415385.4965 291893.1284 394658.6418 304388.0485 273278.6451 369907.9993 347304.3631 367759.9106 295263.1815 407392.3987 290613.7998 272447.767 275297.5742 269549.9759 408128.3915 641124.936 606290.832 487507.0136 320991.9927 334347.9489 568384.3697 284124.0828 341363.3265 277306.6221 229569.5625 279911.7446 277029.1042 273588.1717 282952.8632 277332.3115 430717.9407 310413.2056 281402.0917 352722.7458 335284.3457 329555.9709 395590.0356 270385.6802 256960.6159 297529.9705 230898.5368 275518.495 249965.8621 286059.1099 276345.2596 257015.2511 256887.1659 292572.6396 563451.0999 480059.3215 537390.4682 358773.5045 368233.3554 323285.5859 237300.6252 316999.6425 474763.3247 294762.3898 289909.6256 485136.4157 415434.9176 411530.4903 694978.3046 506263.9587 791565.39 541058.6253 289845.6003 319792.0983 521736.7396 380083.2575 372352.4108 257557.9647 197305.0786 461078.2826 259286.7335 258345.9574 293874.7644 395741.5631 365099.3599 598999.2168 407853.7476 270528.2062 271512.5026 269348.5322 398112.9487 255594.6192 296436.2806 316808.344 392298.5322 399660.2292 402452.9269 304445.2241 550101.0792 374733.056 357307.7085 270439.6226 318663.6607 254638.1017 344006.5903 198951.7456 266914.7986 227516.7101 233370.6342 340116.9377 392732.8079 355807.9607 379373.0455 441024.4411 593260.7291 420072.4176 497279.6458 439681.7979 259.1899_199.6 - - - - - 259.1899 199.6 4 259.2415_231.4 0 1531723.029 1066678.769 1098057.689 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 794675.958 778524.3184 1205639.593 766160.3738 1115969.39 950018.26 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 945799.2191 675342.7292 913004.4324 849710.346 707062.426 622851.3843 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 0 0 0 887722.1705 838885.8363 835123.5891 923557.4881 727128.8231 741335.5297 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 855393.8647 847675.154 894915.7818 1030349.795 259.2415_231.4 C01554 5alpha-Androstane M-H Unique NA 259.2415 231.4 3 259.8147_29.6 7790594.498 0 0 0 2354060.416 2839104.356 11892957.38 10839487.1 4750937.026 6518121.683 6883098.623 5420585.342 6550841.156 9900435.326 7997380.687 8136300.662 9605418.285 11822365.86 11832697.67 8860657.973 10632961.98 8698343.954 13214807.9 8858619.03 10127221.69 9459487.864 11068133.21 11303379.46 8607857.071 12836595.6 11736195.48 11633429.08 13115169.16 6761649.089 7931223.573 11123232.87 10447791.96 8118365.634 15542228.03 7396318.626 9847334.842 10484726.4 6044386.44 8192097.904 6550606.757 6033415.54 0 0 0 1303904.45 1298385.367 1244008.477 8266413.086 8920801.156 6613471.104 8286297.152 7029436.813 8340880.478 5796225.041 6462033.798 8860023.796 8628197.26 6597259.279 18221522.81 19510530.03 18263481.52 13355630.5 13487187.11 6600771.095 10569754.38 11745433.95 10027520.61 14257727.4 11746648.23 9482045.547 7485619.179 9443983.338 10239345.29 8433864.211 10269900.66 11039372.89 10146736.13 10911924.03 8410337.049 10856147.86 5353969.978 10902721.38 8201864.963 10121479.92 9341226.309 8980827.205 9702303.255 9738240.646 9970078.745 1183623.995 1040582.623 907255.7714 0 0 0 8893598.686 9988745.036 9948440.936 6959493.349 6746095.741 11085432.93 11545409.27 12680722.39 14539577.44 3978256.104 12724074.51 13727110.95 8533369.085 9874573.223 9727884.151 11175082.56 10772865.88 11359891.22 8642924.097 9325685.013 13899195.05 13068765.87 9133260.792 8950891.513 8431097.889 9603468.575 10236584.32 6927479.491 6704309.428 7665436.791 10546181.35 9410493.562 7514739.177 10438999.67 7180107.228 8524110.106 10510724.66 11143073.18 7106001.062 7978869.214 10561156.84 13613516.8 0 0 0 455519.7871 440523.7906 408486.4722 8457855.938 9071932.104 8773228.674 11187311.41 9009246.99 10841637.3 8239620.684 9849243.18 11510097.73 13635455.01 9440623.09 9839945.448 4849250.143 8660773.213 6014731.112 8865686.161 5475880.138 11983987.57 11713120.81 12204647.42 11063595.77 12542448.46 13207026.78 7035144.09 12989333.13 9038929.224 6748378.408 10040078.33 12309661.79 10394712.91 9171736.721 13466599.76 5990005.784 14309026.66 10253804.32 6865959.976 6482739.351 11062709.66 10676436.13 702552.686 582596.554 594740.5535 2361117.849 259.8147_29.6 - - - - - 259.8147 29.6 4 259.9441_113.6 0 0 0 0 284946.2397 235871.5403 158994.397 161124.6529 183198.6118 372618.3362 260292.6616 250020.4371 177896.0982 159281.745 185514.4078 220255.6006 191835.2655 263920.7951 217599.2933 287585.4018 138942.2407 288479.3437 325479.1819 268393.1628 265400.7302 201824.1293 187733.1806 184184.7921 257192.9719 177047.0794 232291.5196 167734.1877 159655.2176 194930.7022 170228.8784 349693.2319 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0 0 896046.9784 1064316.646 428912.7377 1100312.202 769567.4684 1108985.171 0 1580339.328 2596850.8 0 0 0 0 0 0 0 616040.0885 406893.1935 919970.2735 814477.6039 2151331.489 1067033.658 0 781093.0478 826556.536 839473.3744 1043357.281 683163.1897 1002250.817 824004.3689 890248.4639 496277.3795 1146053.836 598007.8674 448024.4056 1066938.422 501301.2819 545602.9264 562650.9611 2356469.383 1722434.826 2518247.834 695599.6462 1006522.106 1213353.711 271717.6045 1152901.157 1559334.772 597245.5318 1437348.473 1605541.593 1879194.899 582156.5892 1353284.727 279283.0676 516129.0416 1032567.027 537487.6977 0 0 0 0 0 822414.3655 1005951.847 519787.9838 1030858.292 0 1743321.434 593818.6989 0 1711522.416 636179.7959 0 686758.0054 0 539287.7528 1374805.883 2339737.073 0 1108230.112 1207132.613 1140519.6 1366660.786 459643.2656 584653.316 1186675.767 1339800.984 960539.6945 0 881625.0175 0 0 201685.3063 1392495.331 574994.6222 772925.0477 980631.4934 613251.4242 813901.8063 1719957.704 474305.0942 896456.4439 624020.7421 1280643.456 1274736.225 0 0 0 0 0 0 725061.1796 713071.3193 854633.5819 624194.0094 356221.6847 1054583.333 1047090.095 850709.8622 1811379.674 0 0 946608.3686 1174094.794 1182693.255 1086469.922 1107346.053 661167.7827 0 1235368.189 524754.5107 585870.3326 1205773.209 0 618833.9584 471421.9441 1057498.106 1536531.501 0 1359646.253 1646199.702 0 2024539.122 0 1485738.111 0 0 0 1102713.592 916263.5557 0 0 0 0 259.9615_31.8 C05706 Se-Propenylselenocysteine Se-oxide M+Cl Unique NA 259.9615 31.8 4 259.9696_199.7 0 0 0 0 0 0 0 454261.6277 0 299486.3067 0 0 672770.6529 0 0 0 261788.7514 348713.4058 0 0 0 0 225540.3577 0 0 0 0 240537.4163 0 0 0 327340.8329 166635.295 174208.3884 159857.9314 423686.1763 0 229698.8711 371643.8559 0 246382.2544 0 0 283991.3953 246766.6484 0 0 0 0 0 0 0 0 0 169292.0098 387202.208 394451.3671 346461.1614 273427.8583 181711.6997 330091.1209 196011.0832 145121.5326 783947.7908 680120.8845 688601.2068 384252.0224 216612.9589 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1091694.272 0 0 563747.4684 490155.3662 0 0 0 0 0 0 0 0 178430.1248 0 235709.6822 0 136418.9987 317354.4355 0 162118.3868 194423.3442 151933.8074 140505.3181 0 0 160084.7194 217006.9453 244182.9096 124057.946 143639.8786 0 0 177935.6827 145789.9845 189832.2467 124063.2195 133422.1817 163104.1069 133639.5549 0 170083.461 317865.3309 0 3978002.999 150528.7397 143131.0926 127994.1819 224381.6 123770.2246 629873.4896 169354.8761 188029.9799 0 0 0 0 0 0 0 0 75070.77174 0 1156559.993 440716.6736 130098.6104 0 0 1659489.193 309157.8436 0 266081.7459 0 0 0 0 0 1006392.514 0 0 0 22353.58298 25882.59604 322934.6903 53847.91385 0 97465.83981 1777954.465 285805.9458 257435.0073 107428.1255 574044.3253 948900.1821 1279038.697 0 0 0 0 0 52106.4838 0 0 0 0 0 0 0 106583.3554 0 59470.19157 0 250447.8598 227421.6492 135054.9366 135743.4738 95552.08506 211516.1556 85128.36423 254058.4478 131225.9356 171396.4425 186005.0026 216912.1434 87703.88875 160094.8366 1106479.742 0 0 116925.2419 106745.0488 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1352407.26 809447.325 1422420.229 2114743.878 1704047.115 1138011.374 1921513.247 1603456.457 1825909.553 1005117.285 1107346.687 1967089.025 1241151.279 999558.989 985406.3783 1194154.946 758316.5878 653883.4468 480225.2258 740187.1322 1289452.524 0 0 0 0 0 815975.8103 1823601.114 954308.256 967737.7233 542939.9451 3142735.284 2220479.939 962781.0118 2048401.542 1838497.423 1293810.905 1491660.563 1057164.974 2062873.282 1759625.256 1262608.23 923460.6459 1588544.028 800700.6267 0 722124.2235 1489364.25 1702190.814 1942667.482 1624528.47 1292202.539 260.7854_30.3 - - - - - 260.7854 30.3 4 260.8146_26.9 0 0 0 0 0 0 1061668.511 0 0 461619.1625 1527573.469 1382138.856 0 1990651.951 0 1140533.307 945298.0255 1848676.424 0 593228.6495 965087.9462 1397403.738 1234778.237 1387254.816 2619264.005 0 1116944.664 0 0 700726.2703 0 1008997.255 0 0 0 1707096.375 838961.2104 0 1225955.986 0 546259.6838 1077093.649 305627.911 326987.3735 0 0 0 0 0 0 0 0 569204.8637 321667.6999 2414546.878 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11130276.73 9566528.884 11770850 10217266.15 12483895.65 13122341.07 9711138.48 8903864.354 8593004.204 15013101.4 10113951.88 8181762.309 9200013.732 10759200.11 11920078.22 10442456.14 13127468.38 7595698.475 7585786.779 10224918.13 11345054.1 7563843.71 9706126.293 10951102.35 10820921.02 12674894.82 8328193.962 12364067.74 8892787.489 10096179.17 9133381.071 13471056.16 10874307.33 10786346.84 10214279.74 15244673.7 11786670.01 11398871.53 10224030.58 1928534.994 1705927.641 1576172.933 3048240.515 3996373.771 4030590.651 8226510.627 8561188.336 13804994.33 9145591.621 8863908.047 10225256.83 12242949.67 11504769.86 11988256.75 10468020.27 8950247.42 9933179.568 16902388.53 14670867.41 14843335.51 12663528.57 12040823.32 10939998.96 9588311.737 8351074.549 8875053.91 8048944.71 7648830.542 9913463.47 5938217.989 10118146.98 12172808.38 12458155.76 10513340.57 7857866.369 5358126.543 9038707.344 11737818.3 8627693.715 9267337.05 11350362.99 10072794.45 10695859.29 11138739.35 3587681.902 3602802.031 3027005.92 10488251.97 260.8622_48.5 - - - - - 260.8622 48.5 4 260.8718_35.5 3766308.134 0 0 847578.9816 3664421.339 3728759.34 156778.5736 583966.2372 5690132.682 334610.7925 976203.1025 88499.12736 2530749.09 451593.8591 1034981.158 983376.5948 1049007.728 114514.0198 2399078.288 457174.9222 2452397.033 1680381.168 294680.6545 621431.6033 4255961.104 4255568.732 1383091.986 2299162.737 107783.4772 239567.9496 323644.4611 380797.7593 2617006.197 1601997.826 636404.8185 6362795.613 2071020.39 559198.4609 71422.35694 717548.0586 457653.5895 1188577.584 1332190.041 911786.1054 3745394.073 3486013.989 0 0 0 0 0 0 95447.8498 0 1237115.146 0 2352101.267 818947.7321 2372496.221 1365790.204 0 950222.1672 2560472.518 1796372.54 1352316.155 1199967.593 2435772.317 1496055.602 4180640.57 114578.3763 2583094.474 958502.7361 2224447.769 1783423.441 1236324.919 4805090.639 635066.2441 0 0 934725.4291 0 0 480174.6562 567806.064 477002.5471 2430864.874 312145.8046 0 809660.1026 4740467.402 0 1426474.832 4128238.489 3443329.854 646470.1508 761881.4043 1031033.508 986889.5732 923811.163 707724.7253 434580.7996 583294.7585 671944.2585 2245862.337 1549715.765 908992.0887 627813.8934 954306.9722 772371.5676 4190138.912 4167634.581 0 1322665.78 944706.6982 1333538.888 697796.0759 920421.4921 937820.2247 613449.4458 1302445.205 786717.1988 1103697.712 721622.7099 531464.5687 2136272.992 9077015.856 557140.0589 4641840.711 3914650.836 3543658.653 834791.7097 729060.6233 1814316.47 0 2838169.166 1789287.411 883068.9513 0 770318.7666 956852.6397 1947813.783 2028687.89 682479.2793 700086.2055 811569.0193 1021650.102 864708.8805 828053.0755 1122558.514 578114.2315 727261.3753 616844.3446 1089020.933 0 685204.6255 1100626.832 1280159.616 497740.1182 696284.3986 1894713.549 548957.9478 2934500.83 831523.6558 2044805.497 1387825.785 2877180.492 1277807.61 999637.6491 813496.9791 717322.0363 3183184.752 1032254.509 479290.6879 3102305.076 1298645.912 806846.8551 1971349.758 1005040.076 1638998.988 1082114.97 1362688.068 967161.9538 765730.8337 6988621.085 1431962.956 2350143.947 2304329.841 482257.3728 772972.8497 0 8662653.127 260.8718_35.5 - - - - - 260.8718 35.5 4 260.951_19.7 0 0 0 0 0 256276.3925 0 0 0 1041121.524 793724.6268 181381.005 0 0 0 0 0 0 1584092.751 0 0 661858.1512 0 0 0 271207.8226 0 2633976.561 0 0 0 0 0 0 0 350402.1017 0 617848.6846 0 0 0 0 547817.3739 0 0 381365.8111 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 741169.8548 153504.2875 0 0 0 0 762201.5846 1589144.854 874459.6886 167172.3676 685595.3121 261260.0993 838052.9971 189939.8816 193516.0694 0 0 2206423.781 0 0 0 0 1224836.406 1365606.449 834409.2342 1307672.613 1766281.153 2095321.781 964334.5612 0 0 0 0 0 0 0 1183989.758 178226.7649 1897442.672 182165.2969 1434174.85 0 1108615.306 0 1212462.199 165662.4731 266612.704 0 1423612.631 1748881.577 151377.1921 432624.1378 1812160.936 322025.7027 362755.5829 1136763.649 0 512689.1872 1918311.995 0 163717.8861 0 0 631021.1715 1201387.766 0 491138.5645 0 504417.259 0 0 0 1555706.186 0 444705.95 186716.3441 183625.8185 1580275.18 0 0 0 0 0 0 131900.9195 519388.3307 408208.7907 127145.6925 0 130980.5733 0 1193709.585 0 0 1947472.229 0 0 0 0 1595542.479 0 0 0 0 0 0 115628.4165 1770311.599 0 1807694.581 0 131653.304 123137.7335 1578982.775 0 109747.5499 0 1699328.719 0 0 0 0 499618.6808 0 0 0 0 260.951_19.7 - - - - - 260.951 19.7 4 260.9616_29 0 416766.6713 0 0 1323351.635 1276022.984 1288321.452 2004896.813 929658.0634 2204257.592 3967193.888 2755269.846 1387949.932 1506090.363 1760476.129 5281162.068 4992492.836 3370133.291 2932555.518 1620298.592 3460490.515 2887534.789 2574441 2141390.53 1564168.028 1508346.571 2492767.178 1856621.375 2381905.651 917222.476 2011265.83 1402126.94 3939536.44 1678339.822 1381598.152 2182906.085 2352256.44 1469534.626 1041860.034 993735.6972 1016988.467 2160314.233 5402365.364 2545001.778 1466606.923 1195803.22 0 0 615608.3536 544115.8395 0 0 2764928.462 4468161.849 962522.2137 3282436.622 3188908.011 1879614.776 2338303.521 4011301.229 0 0 1376350.758 1051690.806 1791595.707 0 1149980.709 1707373.45 1230792.545 2054077.901 1745472.646 1800394.891 2931985.063 4461948.379 2938336.723 2423610.717 2940121 2303587.203 2750493.101 1501291.64 3398933.213 1899907.29 2171580.285 1579742.855 1329369.749 2223398.724 3538234.425 1442694.784 2426473.444 1703884.042 2022393.683 1726562.346 1676847.303 929839.8005 0 0 0 3712130.174 0 0 3135624.19 1856571.552 2386643.938 1510206.251 1613381.91 1286758.166 964430.2376 1867024.04 1993816.073 1095323.071 3031261.618 1797522.808 1652381.556 2689402.365 5764743.437 1362537.939 1627172.355 1252557.691 1570902.149 1633483.465 2972842.504 1650162.303 1635817.245 1494090.301 4681088.675 3682357.394 0 1306797.919 3750347.222 4972645.119 1957464.954 1851790.533 2332657.857 2036457.346 2252374.705 1913938.436 1171531.318 2054359.002 1198596.705 1236045.837 1624597.241 1380657.436 0 0 751075.978 354762.9675 0 0 1723752.641 4202671.294 1959209.905 0 0 4188105.041 1114253.552 1320471.418 1191632.044 2012933.861 3084893.527 2056152.024 1714179.504 2947243.324 2275796.725 2087255.03 1485777.207 2104415.897 2794269.459 0 0 2985446.439 6316951.335 1094741.456 1624953.303 4140495.943 2213563.031 1020783.128 3201667.571 1930696.189 0 2219583.132 1280283.747 1356974.033 1202274.116 1667996.007 1511882.414 1117959.475 1039671.75 722005.9875 0 350842.1932 0 260.9616_29 - - - - - 260.9616 29 4 260.9778_24.2 7463624.695 1510629.829 1905171.499 2419217.405 5848823.102 5317808.924 5497102.641 5149158.882 10232228.92 9426838.712 8473254.663 17092567.34 35544991.75 10693831.46 6437038.628 14614376.85 12331382.53 4013355.178 6959341.607 10282737.44 8993246.784 8042091.605 14172278.64 11011519.01 6721619.088 5974885.589 17742212.33 10913854.99 12885849.86 10430295.57 12026880.14 6950598.624 11269270.66 11217668.93 9300001.542 14485122.65 15901968.16 15903036.01 10006121.9 10331710.45 12426972.4 14054165.86 11020196.73 10155097.52 5413422.456 5654780.333 1955801.07 1580861.455 965080.9822 5135897.503 5369516.742 4626554.774 5163290.019 6453480.212 9136919.355 7863106.891 8864798.926 7554451.035 8106196.947 18427887.04 9839521.63 11117109.88 12642031.19 10322137.13 9638761.487 8388461.276 7291711.995 11564921.69 10053800.85 13000503.34 8319435.612 6610209.624 6140503.914 6128378.65 11524967.91 9094944.093 8087048.039 8895827.378 6215516.015 8966897.925 11943030.86 6987544.573 10265201.9 16144340.63 8331922.771 44166709.59 10897728.77 7623239.616 8054526.321 10591886.72 7383396.02 8897849.138 7496594.778 7454072.356 5513343.611 5780374.398 4781610.948 2603943.744 4188505.76 4152015.096 3938880.035 4180385.017 8250492.796 5509473.549 23148535.91 6609408.747 10709051.81 6681576.245 7623187.344 9947403.24 15525735.42 7816665.196 6999467.811 8925269.881 9748149.557 8423527.299 8023125.16 10613577.02 9725440.991 11375983.71 3928898.626 4135330.562 13111266.76 10947408.52 23931987.03 9568305.558 13179954.71 8461379.187 21011787.68 26973344.1 8515589.739 11461046.19 14172074.95 7720277.635 22973399.3 6763322.627 6913367.268 10588691.71 11215583.84 6723699.898 5283756.537 5525133.197 5375472.847 3176769.167 3223725.487 1558571.47 4094214.437 3106530.777 3592594.45 0 4253986.345 5552415.753 5817725.467 4709033.057 10286252.43 9816889.174 7642732.398 15686254.33 14180110.41 18207413.45 7978913.573 13643399.82 8974181.273 10012115.9 13612464.36 13568295.55 8407561.784 2876188.555 3483197.06 10559449.48 14049489.38 20841091.26 9857498.259 11672961.11 16444648.5 21963612.02 9651942.838 11189845.86 18794283.85 11453065.98 18624027.75 14550888.87 8984792.237 8059900.09 17450104.61 5743571.835 5494089.124 3346127.509 4237076.153 2309104.474 10093864.73 260.9778_24.2 C00700;C02740;C15397 XTP;Xanthosine 5-triphosphate;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;6-(2-Chloroallylthio)purine M-2H;M-H2O-H;M+Cl Multiple InChIKey=CAEFEWVYEZABLA-UUOKFMHZSA-N;InChIKey=FZWLAAWBMGSTSO-UHFFFAOYSA-N;NA 260.9778 24.2 4;4;4 261.0058_21.1 0 1090601.519 252073.4503 0 261475.2755 240027.7811 0 27528.0532 5643564.396 0 183929.6748 0 170525.1506 0 0 0 0 28562.81754 0 0 0 0 0 0 245832.2762 233462.2608 439265.733 0 0 0 0 1086951.665 369681.9521 0 0 0 156742.8614 95137.76912 0 131011.0056 0 85535.43201 0 0 0 0 0 0 3373039.147 4239308.192 0 302380.8175 48230.92683 0 0 107489.0442 0 0 45349.8127 0 0 0 0 0 0 0 0 0 309708.2216 0 0 153690.7002 1134298.488 0 161130.568 0 23679.77216 0 0 0 87802.45338 0 176260.2227 0 0 562313.6115 186530.9936 0 0 0 0 134623.4547 174905.2062 159669.4494 3792210.446 0 3160884.069 3381172.045 120806.5685 766311.1582 225242.0178 0 0 0 0 0 0 0 0 2985808.932 162989.7041 0 0 0 0 0 0 0 0 0 0 0 0 0 50951.10128 0 0 81506.29351 0 684548.3872 0 0 0 0 0 0 0 0 0 0 54383.84403 58525.7102 4013470.334 2101706.914 2497943.609 1039801.802 540935.0357 1250965.363 100529.8828 388204.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 81136.583 0 0 0 0 0 194515.1233 0 245974.9792 134148.7092 0 0 0 0 0 0 582405.6726 245018.1852 0 144088.0468 559394.0269 2110968.113 4423022.863 635249.0288 261.0058_21.1 - - - - - 261.0058 21.1 4 261.0271_20.5 0 0 0 0 1095182.392 1261512.358 233293.3925 143880.9502 637405.5857 0 317730.1557 613015.5097 544011.3782 327357.0911 413070.6903 287562.6124 0 49726.45535 296892.0898 0 460700.4048 0 181256.3711 304647.2732 1143643.177 1049970.893 265238.0995 716783.4574 0 903621.5892 0 610819.7561 615573.6058 0 0 1337232.677 1404580.145 263525.3991 208726.5692 300086.1813 0 624501.9785 0 0 972751.066 1089323.819 0 0 0 0 0 0 347057.5634 334214.3957 0 390833.1179 237717.1677 266455.4392 384419.5828 922524.5015 0 0 270639.699 0 0 0 0 0 895799.2497 798565.7783 212666.8906 1123205.033 345295.7475 274283.0021 856482.0341 539041.0617 201616.2509 229863.3406 392761.8383 603325.7376 260892.9471 234700.3915 521279.509 1403021.98 0 1122138.793 541110.6341 425776.7178 263911.2059 820641.6408 289018.0356 747560.382 1428753.219 600582.8288 0 0 0 0 0 0 381823.3018 383881.7873 646763.7732 366026.5292 478439.7468 0 477886.5811 0 0 2766292.61 747580.7751 313426.565 758901.4541 0 509028.0568 0 431856.4364 443274.3571 0 0 392550.729 371474.0492 0 0 1037609.286 0 0 395055.0068 494254.5801 681148.5858 462111.944 0 654006.3558 390147.107 619116.5028 0 412056.4537 387483.1457 0 469844.1493 527082.4236 560978.4946 0 0 0 0 0 0 350938.7646 287089.0577 0 0 149127.2366 662972.0789 0 562598.4257 0 125472.4247 601289.7581 0 431077.4385 613067.3661 868055.948 243272.9002 0 0 0 260800.2137 901050.1706 873919.7971 1302103.428 27712.66047 0 713473.6958 254525.4476 1171054.459 558138.9908 215751.9765 0 634574.935 424181.8206 853727.1181 549061.2153 504585.4867 890996.3552 623123.8673 620021.3987 0 0 0 0 261.0271_20.5 - - - - - 261.0271 20.5 4 261.0398_25.5 8879321.462 10007779.54 8671457.736 9391159.4 0 0 0 0 0 0 0 351027.4204 2018630.547 0 0 0 0 0 0 0 0 0 0 0 0 716932.8999 0 0 0 3866161.986 0 734273.875 0 0 0 0 1318244.864 1087668.859 0 0 0 468734.356 0 0 0 0 9126847.815 9396902.792 11472479.92 10964526.81 10664473.83 10652196.38 0 0 0 0 0 0 1889739.788 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2425631.32 0 0 0 0 0 0 0 2147292.333 1192682.152 0 0 3892192.788 1670040.264 630583.6997 0 1352437.782 1754537.589 0 0 0 10899129.87 9503598.398 10346145.08 10297745.87 10721564.1 10225252.68 0 0 0 0 2226493.375 0 0 0 0 0 2004135.325 0 0 0 0 0 0 0 0 0 0 0 0 1668252.383 2743175.549 0 0 0 2775701.535 0 0 0 3012322.696 1313328.776 0 0 0 0 0 0 0 0 10544643.94 9630811.39 10806276.45 9064553.049 8155662.596 8407922.052 0 0 0 0 0 548159.0023 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1245490.107 0 0 0 0 0 0 0 0 0 0 0 8069798.789 7653347.879 8920640.611 10050088.19 261.0398_25.5 C00644;C01096;C02810;C06311;C09951;C16264 D-Mannitol 1-phosphate;Sorbitol 6-phosphate;D-Sorbitol 6-phosphate;D-Glucitol 6-phosphate;Alditol 6-phosphate;Hexitol 1-phosphate;Galactitol 1-phosphate;L-Galactitol 1-phosphate;D-Galactitol 6-phosphate;Maclurin;2-Hydroxy-6-oxo-6-(2-carboxyphenyl)-hexa-24-dienoate M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=GACTWZZMVMUKNG-KVTDHHQDSA-N;NA;NA;NA;InChIKey=XNWPXDGRBWJIES-UHFFFAOYSA-N;NA 261.0398 25.5 3;3;3;3;3;3 261.0401_145.3 155016.659 77003.69413 55108.93431 56956.6819 0 0 0 0 0 0 0 111809.8526 41754.29847 0 0 0 0 0 0 0 0 0 68020.45634 0 71011.65975 67802.4789 0 0 0 109887.3064 0 94440.16117 0 0 0 0 124854.0619 81824.87122 0 83618.06274 0 140204.5613 0 0 0 0 105691.7961 113043.5357 89073.42334 30406.11465 47858.02445 105315.4411 0 0 0 0 0 0 170865.6329 0 0 0 0 0 0 0 0 0 0 120139.9177 124639.022 116078.5241 0 35325.97465 0 150311.5511 0 0 120710.9294 94967.07251 0 126524.3349 101164.7904 0 0 97162.25188 221805.3313 99579.20984 121348.9813 139080.9402 129621.245 102304.8649 76117.25596 75533.18702 73288.11722 120299.723 53589.57853 58148.55173 67087.62293 48714.58156 0 0 0 97740.91474 98585.82086 145453.8878 0 175401.1652 0 114411.9214 114566.5912 0 88258.72136 0 0 0 528638.3692 0 0 0 0 0 0 126123.2713 55695.39059 0 0 86398.01675 106402.4247 0 225004.1768 0 135933.6936 171676.2004 114341.6977 0 0 41027.75813 0 0 0 0 132221.1735 170893.0733 160455.9715 76928.48362 20427.55711 90410.15699 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230844.3714 105548.3726 0 0 0 0 0 0 0 0 0 0 0 44153.21227 2171.577379 145127.6004 125719.3349 261.0401_145.3 C00644;C01096;C02810;C06311;C09951;C16264 D-Mannitol 1-phosphate;Sorbitol 6-phosphate;D-Sorbitol 6-phosphate;D-Glucitol 6-phosphate;Alditol 6-phosphate;Hexitol 1-phosphate;Galactitol 1-phosphate;L-Galactitol 1-phosphate;D-Galactitol 6-phosphate;Maclurin;2-Hydroxy-6-oxo-6-(2-carboxyphenyl)-hexa-24-dienoate M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=GACTWZZMVMUKNG-KVTDHHQDSA-N;NA;NA;NA;InChIKey=XNWPXDGRBWJIES-UHFFFAOYSA-N;NA 261.0401 145.3 3;3;3;3;3;3 261.0712_21 0 546059.1623 2867899.761 6842306.638 510184.2933 523087.5153 0 0 752891.7636 207286.3949 197561.2066 802950.7462 737692.1196 26624.6312 0 191706.3772 0 0 21411.59806 0 29479.23471 179424.8074 57686.75975 122059.8358 440816.7301 427276.776 151340.3974 66207.58131 66295.4724 165681.8372 56083.78835 0 366588.7111 0 0 425001.5109 330319.8514 193015.6281 0 180340.8554 0 370328.5275 0 69919.71375 441994.0881 467545.5242 2141051.714 5285763.117 2783579.459 2684203.933 987657.245 1522443.838 0 0 0 0 0 0 107639.3847 0 0 0 824367.6007 122226.7641 0 0 0 0 0 0 0 0 0 0 257189.7081 0 161624.5623 0 0 0 0 0 316295.0935 0 0 1757931.888 210806.649 49735.85803 0 387100.5013 0 137543.9469 325983.8126 416766.6225 700558.7746 939720.9404 905393.1519 2268961.372 420859.022 379591.8362 0 0 0 36422.41335 861172.3759 0 0 0 0 1146060.273 579285.1145 0 198949.9754 0 0 0 21865.03281 0 80076.6951 0 0 0 0 64462.42971 550882.1222 0 0 164500.7124 1405829.82 669756.8033 313228.5381 0 1037757.592 0 922365.2379 0 0 45469.49469 0 0 131264.8708 134728.2874 3581610.421 3250239.552 830541.626 548591.6136 2970692.846 3732826.053 0 0 0 0 0 0 24684.46074 0 0 356802.2346 0 0 168447.8343 704803.3314 387363.6451 101678.3259 0 0 0 0 0 76905.57587 0 0 0 255252.416 767870.031 1053472.852 170303.4595 0 962054.9162 0 1200867.664 0 0 399621.2851 454252.4875 0 0 1769814.018 4109418.206 2998846.472 2656325.532 261.0712_21 C02345;C09757;C10276;C10325;C13632 (2S)-Flavan-4-ol;7-Hydroxyflavan;Pinosylvin methyl ether;5-Methoxy-3-stilbenol;Deoxylapachol;44-Dihydroxy-alpha-methylstilbene M+Cl;M+Cl;M+Cl;M+Cl;M+Cl Multiple NA;NA;NA;NA;NA 261.0712 21 4;4;4;4;4 261.0793_19.8 0 0 0 0 796645.5224 841467.0797 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 640097.6872 601741.144 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 619983.5659 622492.9116 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 59363.96316 0 0 0 185562.2816 152033.9452 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262292.5315 0 0 0 122556.4045 0 0 0 0 0 0 0 0 0 0 0 210620.1696 219217.7007 0 0 0 0 0 0 113698.7744 115643.07 0 86933.1954 134871.2492 992655.0112 46953.53127 0 0 0 0 0 633706.3902 0 0 302436.9204 184645.0113 0 0 0 0 244183.4124 0 124499.6174 111183.4532 945166.7214 172140.3406 432638.9573 190791.3285 110094.1544 314747.3671 157111.4425 85699.34185 0 0 0 0 486409.2129 578254.2299 0 0 0 0 261.0793_19.8 C11102;C11104 Hymexazol O-glucoside;HOG;Hymexazol N-glucoside;HNG M_[-0];M_[-0] Multiple NA;NA 261.0793 19.8 2;2 261.0802_182.6 0 0 0 0 124292.0498 320659.4434 0 0 241738.6366 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154405.6264 234736.9691 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268900.4484 162769.1906 143307.1964 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183461.7397 0 0 0 161368.1561 168320.6332 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205513.7571 0 0 0 0 0 0 0 0 0 0 0 162546.3508 113367.7981 0 0 0 0 0 0 139302.0638 138190.3187 215321.9165 220827.566 324847.6441 176274.7228 117605.9127 0 0 0 0 0 147663.5513 0 128673.9973 221248.18 109779.7521 0 0 106461.6381 113132.9648 165959.9767 0 232710.9114 136531.2616 104292.3654 104485.8364 344205.0213 85259.43735 139917.2903 506127.4446 307179.2861 177180.7266 0 0 106835.7391 0 102064.8802 125328.7745 0 0 0 0 261.0802_182.6 C07205 Metyrapone M+Cl Unique InChIKey=FJLBFSROUSIWMA-UHFFFAOYSA-N 261.0802 182.6 4 261.1326_224.9 595836.201 647911.1877 579830.2378 0 194012.2865 357657.3159 237822.8959 291896.1328 347204.1073 328150.5094 368222.6869 319536.8126 339504.1069 430505.8832 368327.2452 411325.3896 368730.2696 344093.7377 327850.6174 484242.6327 421027.9177 392722.5802 397190.3057 262277.6391 382761.0329 262203.2602 448858.4658 444318.9753 316488.7027 698320.3716 330889.4596 539126.9087 567169.6625 336090.9937 429188.9248 584646.0946 473751.4029 305147.6997 200952.1011 168552.121 148399.4735 180740.9961 120162.5742 132771.108 108941.1003 101311.6767 0 0 0 0 0 0 267659.293 300843.597 274708.918 267485.5453 317394.2006 365080.396 334020.7245 283269.0149 339841.6509 299592.6134 334759.1523 263853.4625 358668.3497 304751.0322 298490.0708 315379.8602 304069.6389 302129.7079 323750.3456 372673.9269 339329.4728 342568.7347 330875.513 317615.5401 305009.7652 345719.9896 321584.5424 347482.7735 297347.113 320293.5213 291049.8912 315641.2372 347991.5522 327357.1216 310681.4952 309076.2173 281700.3752 294540.3318 352185.6711 363576.7228 296681.2059 291774.3436 0 0 0 0 0 755937.6895 264942.6539 251964.9832 286501.7212 322989.1704 312144.1257 346245.5676 328313.9676 340994.9439 319116.9843 298165.9238 333636.0578 425907.9998 251085.187 338317.6564 320498.6704 341070.7417 326562.4964 337670.6678 338130.8689 335026.9479 345641.8921 382972.8627 282095.7019 317666.5387 305685.6095 311952.4655 356309.8946 321340.0262 310327.685 273819.1207 243886.5592 335038.3176 336975.4935 327938.7684 309919.4595 313741.2942 354792.8553 273508.891 501647.8946 315487.8927 291666.8016 343050.6892 0 0 870837.9896 490244.2328 0 0 294577.7426 267181.2669 303286.2659 335360.8983 277354.7754 308007.8786 319910.4232 309497.1698 305464.5936 713271.8446 531948.4362 299729.8651 286190.3524 317995.2257 460179.2596 293818.3662 291584.7977 352368.7949 272878.4316 332850.3895 373256.0666 301082.7116 0 456788.9494 204001.2934 257367.3758 351693.7527 238582.0154 398258.0391 301958.2778 395838.1251 267430.9552 431248.5635 0 219307.5901 0 0 174629.776 285915.9899 0 0 0 0 261.1326_224.9 C00837;C19537 Streptidine;Triethylene glycol diglycidyl ether;Etoglucid M-H;M-H Multiple NA;NA 261.1326 224.9 3;3 261.8117_30.6 799985.7451 0 0 0 0 2116624.658 960053.3646 1273818.828 1134226.781 905683.8705 1494242.383 953221.4462 1237876.292 597023.3987 1043949.487 1240419.589 895468.9443 1189756.576 852141.1814 257603.093 1149232.7 0 1080868.208 1657820.422 963959.2009 1403328.304 700342.9841 1320643.281 1020599.594 888868.7839 644498.6414 1038675.894 422742.2037 751081.2366 272436.1544 1171533.092 1441502.609 1270112.897 1632392.395 1095578.251 690462.5143 627736.0023 700949.8385 522343.2263 1177542.599 1611313.263 0 0 0 0 0 0 752855.0325 881598.3579 956631.956 734306.4174 1325059.618 867078.4562 0 571263.0965 819755.7536 859522.2812 819913.2149 2442842.08 2508972.881 2078263.691 1376002.947 1400498.679 0 1317217.06 1214680.875 824650.5043 1582584.978 1335363.821 1146277.71 899664.0916 1159768.209 1019792.315 882594.9568 1023907.96 1266832.063 1212912.059 1253300.559 828476.1582 1228557.481 1433230.622 1032712.344 988123.5633 1189390.947 930617.0501 913609.2595 896534.2199 969151.1148 1204655.181 0 0 0 0 0 0 876693.9835 882175.7961 1139894.18 0 1180499.726 1147902.042 1296442.672 1364295.677 1866927.43 0 1000150.52 1566056.889 1340982.656 1182508.888 742798.9342 1210964.064 1194357.021 1112001.125 858578.2195 1003668.815 1342033.292 1294605.807 970899.0407 1287528.302 1043135.727 1234513.94 827265.149 0 1879556.036 1748381.127 1428877.111 781243.172 1064574.873 1042755.771 70414.80266 809787.5796 1022047.341 1246981.764 1730824.811 765153.8405 1424857.143 1522913.779 0 0 0 0 0 0 819674.4341 796034.8944 1652777.761 1071484.67 880049.6425 1310328.098 1316685.442 1018981.701 1169116.451 1551816.977 929340.6131 945877.6772 700937.7196 779669.5329 752121.4038 603914.8673 640292.2788 1233045.976 1201616.426 1111426.541 1158557.464 1379690.526 1703850.599 513913.3484 1548867.604 766292.3043 318586.3944 861147.5015 1498236.339 1377300.817 863442.1223 1473251.071 140961.4742 1791062.856 1622674.378 586364.975 210321.0046 1425837.6 1283034.987 0 123041.9142 0 0 261.8117_30.6 - - - - - 261.8117 30.6 4 261.8471_32.2 2694170.334 1994971.761 0 4570789.519 1436242.079 4534486.081 1306331.232 526593.1782 2561737.116 2693029.19 2505612.104 1103568.854 1774077.538 2034554.229 803923.9053 1510190.431 1644381.448 346577.3473 3158982.17 2608732.624 3850506.338 0 1018960.266 2488164.63 3164733.62 0 1399894.142 1257298.269 1974228.02 3272728.978 774182.7497 2577607.25 3336459.624 3548749.007 3497084.799 3013091.964 1841509.867 1245136.149 1372066.971 2287988.822 2286737.573 3177645.715 6217349.097 2732948.127 0 4749755.666 3209992.084 4521323.878 4015509.3 4484829.063 7558719.132 6295190.655 3301909.152 1763389.474 3539489.502 1847783.305 2243532.47 1398599.989 1574627.399 1524337.508 1594402.612 1204247.965 3976614.337 2320825.444 2667819.385 1367373.947 1714104.267 1266160.471 2233311.111 942013.817 1650669.887 1576221.459 1586662.578 1184728.604 1793216.544 2409971.302 2971147.307 1646829.796 1814599.068 2132195.864 1556073.43 2404135.552 2582337.719 3889397.891 1456263.494 1217670.694 1839650.809 1184380.917 1713429.452 1417607.184 1206488.97 1540778.856 2584379.98 3858902.403 1763729.851 4991604.612 891031.2936 2225002.042 2198039.356 1614584.607 1325359.967 1180471.073 2258365.302 1213651.433 4507010.351 1876135.881 2348059.211 1044666.16 1126077.55 3471574.933 2497377.285 1265782.972 4670533.132 2468740.027 2205005.981 1210163.893 3181572.416 1978816.505 1546701.954 2066906.599 1237625.88 1093509.968 2848541.921 3179091.487 2103848.18 2050153.768 794077.2526 593598.2054 6251499.136 3904777.532 4778326.026 2351229.014 1121962.547 1262735.547 3709924.296 2449424.386 907583.1798 2445849.624 3401611.859 1610567.061 1248954.044 3448426.869 1390766.587 5872719.875 1451784.522 2115895.752 6536085.337 2145446.122 940398.857 984749.214 1997412.415 1116722 871999.1881 759791.3177 2038435.203 2553892.468 2607373.011 1993157.688 2630027.182 2106789.672 1353243.408 2939834.843 2291674.654 1308030.33 3499238.457 1908840.112 1730436.195 892115.9606 1684649.902 2420340.037 2487098.405 2527240.161 857209.632 5038234.947 1784789.424 1978229.522 2285663.89 1384690.974 2020222.812 2785157.355 2230716.584 2341006.166 2450563.06 2289965.67 2558935.975 2151814.305 1974859.767 2680001.446 11597172.45 2481593.638 2572438.172 261.8471_32.2 - - - - - 261.8471 32.2 4 261.9403_91.3 0 0 0 0 444967.5595 699292.4212 242394.09 331108.0774 580448.2266 661875.8255 752434.5325 655236.8626 388830.9465 723885.3024 529826.9786 822583.7073 627929.4817 170463.1222 650782.8026 431023.6256 721839.5558 771453.9789 419343.3585 396301.8915 2084063.959 1787419.721 238455.2675 824292.0156 657570.8466 746580.4622 634385.3664 514745.5099 1007217.407 586819.6462 834453.1765 702278.8987 548439.3028 497856.0641 348048.6247 400143.3677 387010.7219 912068.6507 835484.074 1013640.772 1041457.478 110249.5862 0 0 0 0 0 0 0 78709.09488 466359.3134 378097.4914 557664.9637 445956.9879 645649.2383 731031.0025 359013.3727 624200.5071 1045112.464 647454.7335 513825.104 279241.1706 396325.9823 589385.8248 500552.818 733362.5737 392498.9301 436129.9109 439744.0618 317130.1365 127377.3038 804924.7145 638292.7935 467330.7296 263753.6765 885650.8065 782667.7627 210087.3144 1424511.247 925900.9372 383139.3166 984519.7692 851630.2663 522571.01 410505.6129 706702.788 679223.8637 500443.0632 1447821.213 1836987.025 0 0 0 0 0 0 0 0 818311.4796 170650.8479 574424.2053 370543.8025 308067.3954 0 833409.7569 703406.7195 942596.7145 634243.2525 1346313.736 937840.8459 632372.9038 392656.1691 483315.1256 812713.3907 785487.4232 788060.2794 539316.577 147011.781 90464.154 435312.7951 360185.9015 955809.1507 603388.6958 965140.6133 1295695.452 1260655.145 1255467.745 577874.21 498376.5029 398800.4336 728990.4984 617109.8443 262332.8627 229919.7759 1148085.504 161614.5849 617401.1004 1489477.662 0 0 0 0 0 0 0 461045.9822 558860.9246 633219.9554 142800.5342 85003.73853 290353.7789 274487.4059 311324.4687 1045716.169 336407.3788 426998.145 755158.582 607596.3726 2507775.626 783716.2206 823298.8807 460402.3147 406428.6766 244880.2965 140685.4561 950420.7137 731326.351 479990.0458 317610.1374 626123.0784 1049059.017 856818.9942 509335.7836 265289.5951 557760.8529 470963.9594 538210.9728 673929.3822 550686.6865 873678.659 740206.2128 1144223.388 721034.8435 0 0 0 0 261.9403_91.3 - - - - - 261.9403 91.3 4 262.0754_155.2 125603.5896 107530.034 223696.4958 213027.3636 927887.4411 940815.9825 64503.11015 38885.51296 6332.15782 29880.0204 21038.92881 19381.91425 27325.18025 14831.93337 36573.10289 9440.31766 47906.21875 72036.35521 57681.45137 62610.78136 46213.13412 47581.58817 52661.33278 80698.07798 1030843.181 1054651.14 81290.6576 87345.76618 45714.04222 90546.92298 91532.10193 135344.7152 174639.4916 105306.4495 284012.022 117306.0027 188985.0712 284583.4994 210701.7033 254342.5543 207590.8443 307697.049 172584.2341 194719.966 984056.873 989553.9998 267537.3271 264821.5212 153827.801 0 0 0 145614.686 176435.7665 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118134.8257 193593.3094 199119.1471 0 0 0 0 0 0 0 0 0 0 0 71608.69634 0 175630.3617 0 0 0 0 163949.5717 155603.0887 0 0 130836.0256 0 0 0 0 0 0 83507.5374 430374.9305 285850.0678 0 224408.3384 467468.7014 0 0 393659.9301 187290.6645 112420.9679 210381.5706 248674.1686 217447.0507 234997.3652 178807.5528 187849.6268 0 0 120333.4722 108806.0996 157738.5949 119914.2504 214244.0494 159685.1568 161968.8122 267113.797 292228.4901 293467.1555 466060.2634 324233.3746 290052.0917 214658.368 314482.1784 162900.4161 253481.7351 125631.9694 0 0 0 0 0 0 0 0 0 0 0 0 0 0 83240.26142 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.0754_155.2 C12798 Tulobuterol hydrochloride M-H Unique InChIKey=RSLNRVYIRDVHLY-UHFFFAOYSA-N 262.0754 155.2 3 262.094_65.4 0 0 0 0 234338.2138 231405.858 163747.5566 285655.2062 0 0 193277.7147 215545.6876 236937.6986 0 153880.0394 192083.2214 211156.1334 135908.2052 0 195623.6829 0 188620.8614 406655.709 321040.3306 0 259325.1207 243206.9787 0 0 0 0 0 0 0 223222.465 121317.706 0 634136.3815 367561.8081 227129.9061 502014.9788 290835.6597 1130141.798 0 170988.0239 287944.234 0 131837.3219 0 0 0 0 130637.3723 184549.1093 175056.6833 298954.9729 225296.4974 617522.336 699214.3517 202135.6655 154892.261 0 185775.089 563545.2821 0 0 206580.2179 569170.2643 0 0 218094.4576 155652.4286 131367.8894 95704.90085 0 643597.2868 129154.8521 584958.0293 168463.5511 350206.3383 216346.8027 142846.4627 640743.1132 203674.4784 502098.0456 174119.9025 165834.119 0 216640.5135 0 0 209105.229 319902.7674 187526.6114 0 0 0 385921.7395 0 0 207010.9608 145967.159 243818.3741 220636.5994 0 0 542460.1192 234097.7203 394079.2049 232818.3202 0 0 0 0 283405.7544 317868.6565 484808.3837 250006.3343 176052.8802 319890.1051 106315.3472 123906.2394 108936.2262 0 0 0 181705.2986 219177.2977 277538.1419 0 0 546921.6403 0 188388.4404 0 0 197968.4669 0 218583.116 0 0 0 0 0 610240.8161 0 0 0 130439.5165 101604.9614 913425.0813 233207.0746 153858.8323 121956.3912 112003.7057 0 0 443455.9966 217817.7402 489932.6675 217989.479 0 214037.9469 971431.816 0 401005.2522 216384.6841 96029.22723 106434.2865 0 460277.463 588385.6548 181574.0818 300181.4998 328249.0063 0 191072.0831 247412.7207 112620.1169 0 0 165962.7962 177238.8714 75423.03878 192407.7949 167061.9244 0 0 0 120398.2661 0 262.094_65.4 C20706 4-O-(beta-L-Arabinofuranosyl)-(2S4S)-4-hydroxyproline M-H Unique NA 262.094 65.4 3 262.6189_37.2 2460894.551 2056990.72 1833121.608 1856715.805 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 0 0 0 1635768.224 1893658.831 2042707.727 2204431.303 2602203.439 1740440.643 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 1404960.61 1413360.125 2564661.921 2499523.43 1911238.965 2105615.252 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 1684180.652 2217314.132 2399331.051 1984383.9 2124547.774 1751491.836 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 1882861.003 1467665.924 2323431.197 3751706.754 262.6189_37.2 - - - - - 262.6189 37.2 4 262.7825_30.2 1975955.246 1817055.493 5655969.923 4072769.584 958821.1533 2135444.645 2648971.514 4825531.059 1790975.937 1377967.682 1764990.941 1217620.154 3272629.326 2698046.631 2601060.833 1258634.396 3740183.987 2396182.119 2471965.95 1775803.501 2278523.552 1916173.949 3022544.336 1307972.253 1473956.888 1352536.873 2151522.828 2748513.462 1618403.871 1366397.631 1990573.495 1908875.631 1615352.295 1785265.209 1790830.721 1332530.749 2112054.974 1032773.567 2064816.004 1241366.112 1297854.706 1382395.101 1090607.61 1904475.905 827376.1248 735039.6236 1817212.53 2472061.185 1626262.792 3828135.863 6144446.253 5758189.274 3607814.263 3362591.839 1750097.006 2619085.903 2055521.122 1964928.927 1939784.568 1765112.47 1875575.854 1808681.494 652130.2833 1528970.182 1917998.587 2078562.969 2541764.178 1471004.961 2074888.201 1534653.75 2271646.512 1962176.89 2470803.455 2090080.808 1681299.017 1526863.264 1596707.661 1734105.638 2142015.813 1215987.365 1418222.723 1591940.656 1781082.687 1494993.629 1346252.9 2551603.122 1167414.263 2035217.211 1668999.163 1145981.1 1561353.915 1296877.807 984566.254 932023.4389 4393957.091 3145968.509 2515895.382 4126402.802 4703337.056 4916003.307 1978912.423 1800001.425 1214174.934 2201368.999 2084046.191 1792648.572 1380884.085 3020293.298 1858254.731 999005.8341 1416446.633 2061101.677 688188.6494 1385591.879 1744323.758 2623939.508 1861357.426 1069264.857 1247203.967 814311.3597 1332597.014 1586301.615 1536858.658 1917422.973 5016177.547 1664475.932 1409788.323 1863127.651 1143842.11 2865080.331 1209199.904 2477559.804 3570160.601 3351455.769 1835234.393 1177875.382 1919736.43 1852876.657 950592.0537 1284142.121 1324601.178 1067056.541 3780932.277 3069919.58 2495550.519 3518203.482 3170380.809 3694062.308 2050405.584 1826378.819 1186440.765 2276375.99 1715131.305 1602231.177 1186791.075 1575223.086 1413375.099 1767709.294 1189536.962 1188946.056 2119460.438 2723082.561 918600.6773 3711772.955 3072762.644 1694473.439 1221808.935 1971855.034 1657682.089 1722509.747 2253692.488 1177795.82 1881996.801 2757428.674 1443925.551 2427247.741 3643224.318 881417.0577 1723006.339 2045778.804 1591033.208 2265471.356 1971194.45 1039872.239 1433526.364 1169751.406 1020677.012 3816061.243 3164881.335 3238311.208 1357894.546 262.7825_30.2 - - - - - 262.7825 30.2 4 262.859_48 2734434.987 684229.7441 751596.1109 764271.051 4062733.382 4199898.024 3143543.881 2779476.001 2515502.005 3985233.773 3660311.064 3196567.981 2398379.331 3452225.575 2485136.328 2650500.948 2231966.402 2620537.423 2856576.418 3382274.087 2651438.48 3679768.555 2068200.52 3633048.372 3702748.7 4038308.204 2605255.157 2308563.512 3353268.572 3179353.166 2399424.432 3758281.438 2435840.151 3586355.821 3244870.374 2158348.916 2372256.727 2956430.738 2289708.015 2975010.896 2451749.084 3284829.471 3818241.055 3807834.696 3652692.136 3598550.152 677859.9538 656933.0045 538084.7781 388344.8449 389874.8466 438858.733 2511994.707 2780915.692 3824641.994 2755879.368 3369190.377 2919834.19 3207158.017 2817968.618 3047859.106 3074331.226 4304993.283 3271788.954 3679603.862 2483973.222 3186685.633 2856693.413 2055647.951 3596177.994 3036323.213 3307803.385 2534160.184 2703072.525 3445273.427 3597519.957 2746742.178 2894133.587 3305466.493 2918982.989 3143652.332 3358460.63 3223953.779 3157426.071 3439996.802 2797290.695 2238875.061 3165550.459 2766695.873 3068550.806 3211511.205 2723496.875 3546132.155 3591401.44 485038.7952 443313.9461 404599.5774 448192.9101 643251.4783 705387.1113 2666188.727 2721768.329 3528808.131 3389950.916 2560326.719 3561155.36 2548362.134 3286489.975 3710763.917 2404727.397 2210506.035 2296422.36 3951636.833 2764290.338 2465500.502 2666901.664 3218257.06 3642219.52 2680010.498 3899206.74 2479856.471 2512125.023 3097358.021 3316773.037 2234336.758 2917779.094 3129693.145 3372297.767 3844681.009 2231940.532 3178001.359 2598418.192 2939853.096 2463508.153 3859914.532 2682364.763 3275353.317 2878817.33 4358835.801 3471473.019 3424424.851 3037430.998 602691.962 526220.5335 415851.7332 728261.3481 1045773.116 1036085.662 2598611.828 2666945.036 4275195.555 3000736.759 2627034.307 3215526.236 3665929.699 3040874.49 3832177.454 2968329.005 2565912.097 2700428.991 5326921.054 3681501.097 4037427.522 3401186.321 3378620.234 3203832.369 2664421.29 2607999.08 2876316.908 2573670.86 1990871.652 2549097.537 1551173.037 2843553.025 3109792.885 3434520.587 2912918.844 2096506.306 2016049.902 2410034.033 3003928.351 2262022.887 3075936.352 3085212.982 3397379.522 3068359.355 3156118.463 996027.2998 977791.5127 590190.9759 2949981.774 262.859_48 - - - - - 262.859 48 4 262.8626_40.9 0 0 0 0 946830.8434 889506.9717 435868.5594 285895.5119 740180.4389 929107.6776 1240671.771 1139429.122 320421.2067 704039.2332 429523.9229 1166057.51 302737.2197 0 460541.1117 444350.8322 737796.8685 2123275.526 290795.1882 1170239.943 868601.2727 970228.2101 493989.9717 767959.1064 1196253.626 0 1207190.585 613149.3531 1698578.732 537886.7676 424213.7098 1677978.705 1331008.234 2411371.783 795680.8805 1438412.944 1789483.094 2351896.051 812509.658 774572.9517 921200.9322 1008822.293 0 0 0 0 0 0 237809.3468 206878.2577 0 289247.1609 444462.2276 541399.8514 0 2000244.994 465491.8777 841442.3174 0 1875051.925 918364.565 885099.1951 300982.7844 805197.7043 1335184.656 1005895.939 557892.151 2531223.604 103065.8021 0 0 991282.6281 875243.6268 868620.7634 875483.4341 0 1208998.648 1268694.026 1189476.968 1392722.195 512006.3881 1671339.457 1236330.28 0 836880.8581 1437111.722 630960.627 1203705.819 703685.18 596529.5033 0 0 0 0 0 0 346047.9783 284134.8957 1251450.574 691583.1418 1409272.64 0 1309718.802 1227515.592 1897708.506 1499779.894 3063876.936 420421.3434 1587637.076 1401172.537 489950.7469 659744.3294 1173834.867 783803.1858 956285.1747 893539.8476 219222.8963 238040.2075 516495.9327 844807.3548 512496.8659 362684.4334 831469.2097 525659.4384 634325.9895 1246886.455 1498331.229 181423.0516 667289.3478 789016.3097 1154488.539 1219668.114 761924.4724 623228.6942 548913.5977 0 1101478.67 1181192.046 0 0 0 0 0 0 318092.6908 217245.4798 400273.4723 0 0 206962.5755 736774.773 1171707.31 579534.2176 0 383235.4317 945637.4683 0 2320129.502 1053561.747 970218.0558 642207.0658 593374.2995 724052.9614 135284.9212 175848.8251 2129900.676 1289985.217 565689.9344 432869.9635 865189.5855 1967716.484 1620268.109 1208349.041 588669.792 609721.2112 1179522.597 865752.922 1361262.513 1409855.45 993921.9531 1815696.857 914299.6437 865723.8624 0 0 0 0 262.8626_40.9 C07165 Triclofos M+Cl Unique NA 262.8626 40.9 2 262.8705_166.1 0 1375044.626 963814.726 1432096.383 666600.0732 825523.6908 642484.1514 792403.744 857890.5241 1357202.882 1524091.395 1442977.51 1113735.834 1240562.345 1153662.214 1202717.634 1227499.917 1132047.327 1376441.371 1150082.274 1451640.967 1602251.166 1111774.254 1076313.518 1735318.518 1319057.759 944288.7053 1178822.191 1370869.165 1743487.224 1137389.205 1247801.402 996704.7232 1262284.063 1324975.08 429409.8546 830193.5249 1171747.167 1688681.169 1395251.025 695114.587 1573753.7 2211098.352 1705960.729 899302.6748 1428898.682 1156535.638 1017848.726 3483021.443 3046388.127 1387282.135 1406028.606 1695937.685 780046.5891 924731.2163 986100.7303 1665902.099 1170545.499 1052371.7 1436761.372 998627.8145 1005652.924 1189838.217 821331.7918 789164.2023 867699.8904 959023.744 970066.8718 1062363.117 1064607.838 1091607.11 1137443.733 908662.3543 930221.6303 1158569.479 1090334.78 1070539.167 1034587.345 1079173.796 1057482.213 1156447.11 1154318.318 995201.6446 1166431.783 1087097.436 1142683.663 1066731.17 1064142.837 1059462.963 1117453.514 1133024.619 1028493.2 1068444.095 1082716.538 1314667.501 1172693.238 3751270.318 3652381.251 1987020.175 1230054.08 1131603.657 754883.4772 922094.1369 901250.3451 971117.0421 1100047.27 952469.3649 1075642.885 1008914.428 1065126.683 1102183.938 1180151.298 1041859.882 1121565.521 1092821.194 999237.9535 989115.1599 1080265.743 1116330.763 1020174.806 833781.7578 868547.6589 970080.9217 1089024.68 1180949.941 1103042.34 1030003.789 1114795.101 935373.5339 929070.9091 1111109.7 1055977.139 1167630.705 949508.2206 984754.366 1006057.549 1395469.503 1106750.462 1114556.38 1158842.201 1124675.438 946965.0725 1929125.975 1818666.639 2460668.188 2274087.624 1893540.972 954970.6923 569138.2037 568976.1552 1065021.213 608616.9365 897761.928 815170.3256 879108.0873 1013109.907 855437.0524 1764647 1343423.85 857577.8857 903471.1489 1533430.029 952217.1961 1067520.678 885114.1757 792973.6664 917635.7814 763188.6214 847210.7668 1261712.224 1325978.732 1138002.144 1240578.51 1531219.462 1263647.509 1236029.198 1654702.076 1647283.377 1104245.251 1316270.101 1048781.165 1072423.31 1451263.14 875388.6094 1452816.547 1135914.11 1138819.028 1058281.258 1602469.33 2801492.387 1698014.85 262.8705_166.1 C18242 235-Trichlorodienelactone M+Na-2H Unique NA 262.8705 166.1 4 262.8987_25.1 8089765.507 12426539.29 3144735.678 2698467.192 7110687.86 8466309.811 3120675.414 11841352.28 6117154.984 7973640.552 14390604.46 9805097.993 6862272.245 8342626.89 11812533.97 22355345.76 25329244.54 11627176.93 14293782.05 10592604.12 16166868.46 9758487.65 5060472.994 7282881.015 8141036.948 7199941.749 4601685.005 12420406.08 10710045.04 4515754.484 5545903.601 5878878.731 11579050.32 11077168.61 8487605.668 4798639.765 11047604.8 9916240.295 3786781.811 5113588.654 6667657.314 8152943.098 16706425.78 11454638.22 7699626.012 9019522.796 3456297.848 3360459.613 15534252.03 17735066.21 3765360.617 2320050.715 5738397.739 5385700.229 9233035.727 19645625.94 14640664.56 8996077.818 7859285.378 13414717.42 11734607.24 6807756.659 13589520.95 8225868.151 9030095.049 5672300.634 6650234.133 11422687.39 7117252.04 6834417.694 4353009.935 8855361.745 4712908.415 4115477.692 4851644.257 15012649.91 9872946.411 6083350.989 7731511.391 6007356.43 7329662.194 6694658.844 11530316.84 9825354.367 12342058.86 8070177.282 7689803.86 5756695.093 7014632.665 12932111.21 10382129.39 22632347.14 10699369.03 10054547.32 3791791.032 3840236.815 14925926.33 8564256.671 5336834.384 5250314.595 5806743.358 5582362.607 9200273.571 7509252.867 8951034.323 5971409.551 6426662.562 6242502.532 7674870.891 7999539.679 16974707.83 13091274.26 7697030.844 14363555.85 6052966.207 9476369.542 10220024.49 8478490.177 7799954.301 8402660.843 5574276.627 5156959.201 8527188.998 10170423.6 31553097.81 17577471.31 6106251.39 8860910.45 12531680.07 24574078.78 9982472.09 10423017.15 8951265.535 5980416.171 8967786.788 8008429.703 8594154.548 7560071.213 8876133.55 7130981.289 8000774.212 7533402.381 5531002.374 4926100.804 8787820.754 8392828.568 3704247.956 4311816.301 4317031.865 3642314.11 9938831.49 3794581.684 4947300.927 4786429.401 7987025.209 6962581.102 5093994.91 12488179.93 21368832.99 8910639.909 8380508.889 12529210.61 8912399.36 10641805.92 8415110.587 10192998.67 15738476.33 4781240.998 4416523.341 11603305.59 26541258.52 8568049.419 7451534.709 16160177.88 13201230.63 7479112.715 16071929.88 10055131.57 9770804.173 16104828.92 7051853.446 9186927.911 9658078.901 9480520.112 6952921.057 7799899.85 7769751.1 3725711.626 3879119.597 7902110.22 10442280.81 262.8987_25.1 - - - - - 262.8987 25.1 4 262.9258_216.9 0 0 0 0 0 0 1481343.715 1406688.659 1360734.79 0 1066011.494 891435.5469 599928.8024 1134426.271 1757842.219 1108805.76 436560.5795 1092800.934 901822.7738 557085.5813 328682.483 1019076.025 1068003.168 0 283665.2551 0 847140.6567 1449245.143 1336713.313 524649.3191 1527013.844 1042578.977 1645122.561 378055.2177 686756.6979 0 1771932.301 972160.5376 593258.4178 409574.3207 821262.3821 484334.7798 921564.924 1151275.074 534375.4022 450560.2446 0 0 0 0 0 0 0 0 177824.9033 964595.407 636198.7352 740005.4917 931132.3704 881800.2748 873482.5625 837329.6164 696910.19 0 608391.8765 779954.0214 1176938.616 817381.4614 1036141.372 931842.4626 672185.246 768993.612 0 775829.2631 742942.6697 689791.8611 749119.6137 902969.7503 543013.318 597864.2466 625020.863 975320.4702 368742.1879 438551.5503 740351.7153 985840.2314 614637.9698 747105.9371 0 675701.3709 752663.756 951247.9145 2398979.56 2356762.097 0 0 0 114961.4099 258335.3936 108498.3471 0 0 106487.8088 951628.9457 878438.6195 913686.2089 0 1182722.2 1158979.571 689784.717 935176.2013 0 820236.5834 1003523.599 870254.2538 816581.0593 0 749732.1055 604084.001 493694.7089 314007.5826 0 442023.2346 1289079.674 639031.6129 1022690.089 950425.188 512650.6856 1373310.003 859141.9415 882218.8803 757325.9758 1069122.941 907809.1523 563343.3453 1044996.803 473067.1316 843398.4971 989007.9621 2687355.476 0 0 107260.7598 105786.0444 0 0 0 0 0 0 0 733711.1398 0 413161.2186 0 1341603.467 0 900355.6029 0 0 574129.2821 379664.0654 0 919177.853 1060493.915 0 0 0 0 1055775.181 775432.5499 0 770279.922 1422122.013 731725.372 1245828.77 914878.9249 0 1066889.902 0 934497.1163 0 1253442.758 1027780.306 1576415.158 0 0 0 0 0 0 262.9258_216.9 - - - - - 262.9258 216.9 4 262.927_20.4 1350518.471 1027641.507 858913.3213 715026.236 4507323.972 4542728.071 2523495.461 1502333.256 3484077.417 6528883.71 2905500.496 2545511.041 1028133.33 4548417.333 3184600.125 1745687.466 1983517.549 811984.0768 1642264.256 1622401.409 1068063.874 4958139.156 904482.3628 1883313.735 3876669.341 4539923.455 1425743.224 671583.3517 2520845.23 4548840.773 4794811.47 3175033.314 3378042.498 1816330.827 3240055.797 4121489.465 1684731.258 6022290.944 2682224.138 2819423.981 3574542.714 3716103.569 3431691.832 3823686.82 4332710.632 4377768.141 762816.395 799754.4928 617989.5602 1394087.216 1531922.507 1519143.871 1996677.657 3460794.806 6328576.769 1868955.178 1846803.103 2407063.99 3012126.267 1702545.39 2228192.241 2842094.144 3102908.248 1715011.054 6788447.507 2046096.318 2005157.549 2014349.038 1961333.505 2185977.97 1954604.13 4124830.207 1884310.747 2145587.366 3315934.76 2116664.247 2688222.244 1808870.908 3487741.475 3398870.201 1550086.496 3764500.055 3942894.937 7153883.373 1847832.301 2737492.29 2864024.453 2997573.501 2578539.214 2579391.555 2761118.485 2041029.957 3386597.599 3081851.577 1691917.745 1688546.345 1644385.253 1418995.394 1385578.532 1433850.425 2120604.853 1864557.333 6171216.087 1733906.129 3303174.496 3599694.258 3005877.454 3335705.674 2954986.37 2289382.87 1361786.73 1586395.859 5512620.075 2109254.699 2322540.855 1684629.144 1932199.078 1747865.767 4319866.843 3153029.502 1694489.783 2039824.434 3077502.999 2420102.676 1716438.701 6137785.311 5359857.831 2119459.321 3804907 1378558.425 4680455.196 3539717.225 3069702.377 2355704.017 2154694.15 3390939.103 2350169.219 3751572.436 3007985.04 4036604.839 3765136.963 1738146.216 1403774.699 1582391.674 1634566.79 1136888.705 1138191.023 1104646.284 1296939.375 1667205.891 4910782.643 1995158.891 1934768.232 1870380.994 3272631.5 3959876.002 3688778.71 4704233.729 1523527.043 5049716.917 5540677.274 3238418.874 4159019.23 2855667.54 2508270.317 2918734.35 3145970.568 1737428.544 1761678.115 3297035.766 1110023.142 3353123.22 1792423.929 4204601.585 2477276.193 2031706.358 4899191.308 2638637.468 2887521.384 5685305.16 3119885.229 3301828.222 4090759.722 1520602.889 3292673.937 4620380.169 1908369.206 1252947.548 1130532.424 1063479.778 1225424.84 262.927_20.4 C18244 24-Dichloro-3-oxoadipate M+Cl Unique NA 262.927 20.4 4 262.9439_20 150118.0889 1771076.113 0 0 0 0 0 101020.1302 0 0 1078110.909 1198715.132 0 462556.4172 240040.7008 96449.19201 130299.6656 113914.3868 114426.0108 103584.9053 107655.1094 0 651330.7609 730263.6402 0 0 86023.31471 211548.5663 151325.2554 0 0 0 0 95998.4708 78655.38419 0 0 174970.4731 102604.7127 0 0 0 252947.0572 0 0 0 0 0 784060.6952 582966.295 0 152948.0264 170383.3019 144558.877 161676.9496 240752.7637 171997.53 124899.151 245622.4525 157797.1595 544442.0668 1132086.785 291936.0869 130789.7735 141922.103 421528.9772 279804.9916 225205.3894 98868.76593 0 95572.19378 0 248291.4708 132469.6993 0 178443.9629 204390.5129 152506.6832 487116.2128 0 560755.6452 692978.0546 317877.3972 0 178662.8208 0 195113.0342 104597.9657 107202.697 610049.8581 155531.1944 233039.5345 164873.9676 633036.3853 1645404.865 2664063.595 507384.9523 330782.7739 507883.2317 220319.5101 38204.25255 343493.0612 126007.6408 51440.98414 120748.2116 34307.3113 271156.4811 12951.22095 1164001.206 0 177115.3546 179024.7597 0 177637.203 626346.5687 105773.796 119100.7752 184050.2137 507372.6643 87325.26586 447000.7843 655786.5038 93389.82061 120853.0826 398519.4426 213464.6621 449261.9879 220735.8607 2397631.081 270236.2481 485032.6245 142340.7841 344408.9072 726262.5629 467032.4076 397433.1289 84788.30572 69085.22438 97045.68379 401482.1541 533808.5243 960361.688 247606.6639 1665409.317 322051.3192 367687.6892 2207758.911 676268.8971 155554.7831 77389.60944 168254.9181 63858.46032 220771.0079 662236.8516 366388.055 335747.5749 91610.81898 154150.9657 248799.5541 434818.4332 208323.7725 885865.0446 39515.54759 126923.2001 120511.2355 866538.0417 223723.682 445949.6919 94795.1475 150871.0338 265415.3427 113958.3172 117534.0477 235821.5973 174822.5446 23208.22291 199668.8051 160702.2498 458406.9371 205185.6114 538267.4368 232918.7677 99898.4895 308261.5984 505798.6439 507155.0682 582570.2143 1331198.74 799254.4957 512749.0926 193274.0002 262.9439_20 - - - - - 262.9439 20 4 262.9591_28.8 0 1555647.89 0 0 622181.323 1453727.202 3385769.994 983520.8189 559749.146 889922.1178 1820215.058 1119455.233 5764298.993 873474.3984 706866.1005 1782696.275 3115622.737 2286058.101 2301499.846 3280997.431 6055199.902 1209010.01 1870128.958 4543089.123 719676.4237 1874539.693 3118527.847 2381043.605 2036967.556 2461783.253 1063083.603 406202.1642 4801122.63 4024897.348 6155924.201 3768652.835 1108645.178 2357099.138 2974632.415 998453.2347 863588.5444 3113520.336 1978538.25 1111829.985 580800.8516 900912.4079 0 0 1169086.099 3886800.599 0 0 2767826.48 3711384.471 843582.8282 1827095.147 1944772.897 0 2819363.838 4105846.925 0 2346319.723 1670832.74 1876843.153 3183000.091 0 4149399.983 2071148.915 0 1350997.053 0 3227163.55 0 0 0 132465.7035 1316908.427 0 1479218.885 676099.4638 3808794.381 3174012.46 2274648.128 4806665.507 2842540.073 4739789.154 1370716.861 2922166.096 1550880.14 1773750.054 4841908.136 703532.4277 974334.5699 4014153.358 0 0 0 86553.0068 0 0 0 0 1136347.003 2096911.495 517058.144 5886703.951 0 3536341.842 3630533.234 2045080.166 1241871.863 1063162.563 962160.7748 1340714.535 2059225.148 3206350.725 1735153.682 1012733.931 4046253.521 1657667.617 0 0 2406926.267 3159087.923 2768084.423 1766912.511 2686714.571 2628502.338 851872.1627 2129998.72 2565130.078 2063762.207 691085.5704 2272318.6 4207070.271 3317972.104 973415.8625 3464823.215 4955167.34 593338.3375 2373699.472 4225053.732 0 0 117382.9202 0 0 0 0 0 1944740.526 0 0 0 1575021.722 1806331.316 4096528.795 1033067.779 1394651.393 1747647.56 1575950.524 2490811.687 1428657.805 838053.1026 1378430.007 2328796.312 1668698.062 0 0 3769690.698 2980471.685 2131368.758 6943224.9 1527803.111 1548682.749 1435934.962 1648560.461 2793106.022 1231571.119 2175015.791 2613369.692 2457111.806 4259093.16 1696943.425 6444744.207 2184023.253 673997.1249 0 0 1570956.429 0 262.9591_28.8 - - - - - 262.9591 28.8 4 262.9747_215.1 370070.9012 151635.7308 190368.4687 0 752470.1176 788086.6585 1430229.492 874080.7345 2578295.51 1269290.212 2241634.428 3008140.201 2919573.078 3088390.058 2942772.63 3223874.552 3002119.604 2820975.562 2142549.662 2877023.823 2108968.805 3514544.848 2545342.638 2853318.041 3356973.028 2549854.961 2547980.266 1850675.015 3023645.842 1953783.234 1900297.14 1076323.485 2871523.345 2947241.667 2749634.614 2182037.695 2847087.73 3303759.145 3157080.647 3393976.435 3509839.477 3622329.966 3746337.132 3700990.765 3770657.473 3625630.762 400297.1445 309385.0903 0 325743.5962 507831.5844 563747.198 312683.093 853787.7917 2138970.957 2217983.333 3667741.597 4173056.852 4286797.798 4799946.995 1952808.913 3421069.588 5177677.221 2433624.524 2318439.211 2102779.952 1599502.002 2557021.371 2617693.583 2875008.248 1743574.629 2921043.581 2196108.031 1693435.557 2351300.837 1613738.057 2232114.296 1853019.353 2505348.697 1330933.304 2541895.17 2047610.858 2019298.782 3104945.231 2142496.876 3207554.937 2015594.76 2323135.521 2614606.468 2266819.268 2032160.901 1873302.422 2321595.282 2831288.989 634938.5376 510615.4086 413417.004 372251.9467 267524.6327 155928.0778 0 0 1349802.243 1614719.413 2173493.965 1714258.362 2646634.816 2792269.472 3042021.104 2369686.449 2944382.127 334425.1508 4228446.989 3358137.74 2418843.14 2110622.756 3034087.194 3473723.013 2510749.436 3214564.933 2271094.796 2358912.607 3021201.132 2129835.699 3663263.885 3715561.275 2274355.314 2426352.551 2459959.796 2892528.307 2531113.61 2944935.735 1888547.622 2726746.617 2114092.099 2620992.291 2761445.429 2153897.604 2654982.465 3042306.711 3008307.245 3117973.018 755537.1023 571748.963 579587.5073 72572.47411 326973.109 664068.7113 433569.6955 353316.4522 1383330.27 1327597.735 1443692.29 1724838.163 2255653.43 1799769.294 2043508.176 1864295.628 2333450.84 2264800.382 2757140.643 3663723.617 2392539.196 2440075.644 2173500.592 2609977.916 2483229.73 1898181.338 1895921.321 4027451.157 3889275.907 2835001.758 2910350.175 3827725.304 4332612.376 4012558.392 2906376.976 2909173.564 3284117.815 2353750.37 3650142.996 2998009.825 3229856.471 2317357.949 3010595.543 3012891.046 1931082.406 669818.7985 313978.6558 265436.1879 1017006.234 262.9747_215.1 C08461;C08462;C15650;C15651;C18876 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;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;Noviflumuron M+Cl;M+Cl;M+Na-2H;M+Na-2H;M-2H Multiple NA;NA;InChIKey=HKEAOVFNWRDVAJ-UHFFFAOYSA-N;NA;NA 262.9747 215.1 4;4;4;4;4 262.9747_27.4 10565824.04 5540680.881 5690776.187 5003643.527 13768552.13 14474859.09 9710894.803 13271926.56 10827702.8 8897490.091 8705427.134 21539287.36 32339184.4 16075067.69 17282346.6 18663095.5 11486650.04 7754166.947 10549208.07 17459496.46 11639133.37 7657593.725 18102147.14 8938043.98 13795962.85 8031908.464 13820526.11 11035314.8 23765456.65 12787239.28 9026165.175 8141297.686 9372116.419 17936371.3 9138689.158 20586647.06 12553117.57 20751497.57 8207874.676 8925932.013 12243069.71 27799880.09 8279770.226 9767009.905 8828021.645 9818185.642 6668966.954 5634143.413 4165736.892 7321337.3 8173365.316 7609258.499 11216770.15 8510611.094 22645650.35 10935954.76 13569452.82 8744471.301 15114839.84 21918749.5 9414302.275 11911653.58 14627523.11 9977707.652 10138403.79 9551530.64 7451647.407 14531908.9 10227247.01 15995802.26 8255728.673 6964742.337 12784638.81 11549584.88 9500464.648 9492232.205 8093639.13 9667981.212 15370815.05 10129607.02 16680345.2 10999569.15 16663421.26 19771401.59 7917918.222 49042823.45 9318564.161 9693122.018 8914598.291 13751701.65 11655678.71 12426801.43 12791694.85 9536014.324 11090627.39 8463810.616 8526553.623 4202424.627 5946604.187 7969828.839 11023827.46 8880120.337 9697188.99 14244360.05 35005124.03 9318957.206 11421595.29 7977836.916 7199844.571 12782973.83 21880610.87 7692582.314 10486219.67 19359699.36 10105849.95 7928860.258 9745468.339 9181095.2 13595537.84 14881929.51 12549215.4 10833027.39 11629708.62 20792897.33 24139111.83 9177582.486 20675529.96 8645345.491 21463778.06 31114908.62 9205723.455 8747180.014 14654022.65 8181774.419 24057461.69 9517428.517 7893312.704 9292562.041 8684529.434 9390612.44 9483771.97 8520970.839 6475170.603 9876821.144 5550615.51 4496037.559 8241615.914 6150019.404 8888666.256 8592343.054 8936156.607 8584111.078 11354167.3 12681725.13 9607568.658 9170260.686 11087914.64 23668505.56 14591579.63 16118369.27 19219685.45 13162649.29 9857325.915 11162243.06 14363217.41 11132129.27 8513015.136 11256752.32 15336179.82 10446828.31 18757113.77 21555427.9 9619714.125 10766659.99 21722706.55 21871637.44 9321372.248 12136764.11 23955201.33 10549668.64 30505337.78 15372456.59 9334521.154 9552756.975 18199790.24 9355763.237 9102253.7 6714238.44 7136786.578 4243412.716 9539016.701 262.9747_27.4 C08461;C08462;C15650;C15651;C18876 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;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;Noviflumuron M+Cl;M+Cl;M+Na-2H;M+Na-2H;M-2H Multiple NA;NA;InChIKey=HKEAOVFNWRDVAJ-UHFFFAOYSA-N;NA;NA 262.9747 27.4 4;4;4;4;4 262.988_192.8 1909303.122 917987.1333 180026.253 51936.42999 1564074.93 2450105.767 2222744.157 2955624.838 1818955.231 1623925.085 2351695.8 2497722.715 2059833.328 2154941.07 2708777.791 3767756.538 5086008.314 3591328.748 3412918.868 2934462.065 3584990.311 2666060.551 2094005.607 2357772.478 2327083.859 2228575.614 2343520.326 3339187.936 3011922.823 247071.4683 2294023.817 1906710.103 2597733.946 2305439.147 2140673.326 193366.5017 2757887.332 2908360.366 3627713.22 3290510.723 3330866.936 3584221.572 4923038.423 4438895.69 3741584.911 3521685.789 2254063.55 1786148.917 1430440.923 1877000.862 1222133.989 1047884.026 2275402.523 2844158.485 4439659.566 6672105.472 5385012.067 4042406.114 3540529.754 3835093.804 3719995.93 3033310.857 2919308.231 5111086.697 3145969.059 2310914.093 2532982.084 2675419.057 2383372.385 2069695.536 1808199.909 1888715.2 2119301.21 2056622.882 1641269.399 2206608.082 2201131.841 2109750.888 2145122.242 1957897.732 1955889.559 1869042.839 2202830.496 1706271.494 2233269.976 1877293.015 1890963.867 1638877.044 1736644.123 1867852.522 2166439.428 3000582.338 2237944.858 2339443.075 1194356.878 1098247.214 1580920.047 801995.332 313061.4862 207372.0849 859276.5157 1039894.019 2693571.829 2806906.584 3318778.071 2109423.124 1985162.939 1552559.193 1777548.628 2178340.978 4052027.953 4277140.07 2102565.934 3972785.655 2680066.522 3026265.652 3029213.183 2347040.943 2041973.512 2146639.641 2405392.343 2330435.049 2109866.91 2245948.38 6302129.007 4422634.15 2620351.022 2810198.493 2886586.949 6097477.611 3224947.036 3543280.327 3091837.949 2519267.532 2242854.893 2368203.045 2570749.512 2296318.725 2028076.884 2037026.379 2604640.59 2608848.079 2175149.266 1946017.825 2941513.5 1202501.184 806082.1702 707839.7499 1465148.132 1608951.836 2117181.482 2526985.413 2268233.257 2210606.028 2046849.201 1914673.032 1050524.564 1082141.574 3072513.542 1674612.086 1629970.58 1832826.232 1705074.911 1894627.38 1942056.419 1849387.743 2426304.645 2008461.524 2095743.055 3367358.887 5983624.667 4154202.386 4598495.457 4518355.809 3787494.513 2744168.452 4120095.477 3696862.347 4056426.133 4162261.183 3384725.397 3409684.095 3304806.055 3332719.499 2867489.417 3530570.898 3228601.515 2546969.379 2136448.131 3220878.684 1781705.744 262.988_192.8 - - - - - 262.988 192.8 4 262.9881_57.6 4804802.412 4623080.326 582852.9183 522875.7464 1186856.264 1160924.362 1218272.703 3039444.952 888572.7937 1284354.758 2082805.619 2041679.94 1127995.958 1354118.967 2447452.6 2726361.989 4130876.817 2939906.61 2731145.939 2816708.792 2432611.153 1870390.083 1581264.344 1656345.276 1042793.174 1079090.505 1140670.066 1802545.157 2362097.886 1318422.837 1220856.321 1541780.157 1987625.172 2111288.554 799513.5222 699911.6382 1886065.718 2298322.474 2342686.331 2230584.264 2534490.76 2666076.477 4739739.06 3445016.397 2262883.769 2247838.256 1434071.83 1176471.284 5357686.938 4521958.327 418040.1666 441795.4597 1821096.453 1784169.944 1899248.316 5125057.405 3027480.786 2274856.635 739336.3566 2413887.159 2943840.281 1919259.226 2887736.586 3740376.626 3632993.544 2098401.096 2252210.261 2738433.297 1251450.118 1799733.476 1464969.001 1867165.953 1311887.755 1413375.76 1377522.054 2177425.851 2373309.354 1740425.614 1880648.99 1293142.947 1374574.769 1666793.362 2187069.381 1576863.045 3009152.585 1341577.803 1470877.812 981260.3641 1771840.082 2154406.616 2460909.922 4460869.072 1740556.853 1697196.576 362253.3785 222551.9074 5262794.868 3918479.458 818925.869 793162.7199 1298451.079 1290781.985 2225698.304 1411769.09 2104773.631 1428406.131 1333780.131 1412489.411 1742746.85 994252.854 4258651.584 2623796.935 1570167.409 2329407.403 1514334.72 2439610.495 2962100.831 2199835.819 1643353.021 2262615.061 1374943.622 1404419.091 1971795.782 2523577.345 7431012.311 3947840.885 1688740.215 1833855.593 2582824.901 5510923.65 2107491.763 2703905.514 2182260.362 1454766.958 1918586.606 1892643.099 2338878.688 1792315.571 1831257.053 1609398.573 1673195.31 1648262.917 1168985.213 1142732.046 3656211.105 2884629.923 796973.3849 727289.4572 1040843.302 1180127.546 2432112.389 1226850.036 1094831.78 1204852.441 1473181.712 1453420.098 909275.2374 2161923.249 4058498.109 1707395.509 1708346.823 2181687.314 1286375.362 1703392.53 1381280.403 1889509.838 3216446.647 1194005.069 1126929.696 2645709.125 5554989.347 2007152.719 2706282.72 4589289.718 4344574.976 1624208.811 4338762.785 2822537.168 1740965.469 3760901.985 1836576.438 2846204.533 2559228.098 1650935.195 1750306.753 1209725.846 2092921.282 1621315.379 1529843.564 4543809.137 2708259.154 262.9881_57.6 - - - - - 262.9881 57.6 4 263.0038_33.4 880546.7911 0 273085.4332 0 20153699.5 20268799.92 1701984.194 5211850.921 8444748.176 11138724.7 11181757.55 5047606.783 4902098.248 12048225.06 3976870.872 8693138.241 4527254.191 2569418.816 6573626.667 6403655.834 10862548.31 13930485.18 12587495.82 8051820.406 19741845.46 19253493.06 2970597.877 5148583.428 8640999.507 7170447.418 5636985.085 8092892.769 6610460.212 2989458.911 6917874.574 7794561.964 6442409.806 7814818.279 4456996.501 8199260.97 2470317.942 10120485.21 7922926.97 9848675.034 19512796.26 18828425 287765.1106 0 0 2160386.921 10265296.03 13571578.02 6694241.699 5975883.984 6426090.122 4043099.573 6287100.958 4943986.586 6288783.249 5078852.224 3702566.117 3280551.111 21086743.17 7937025.208 6913865.531 3909179.588 3263027.238 8377156.074 5311381.272 4932662.978 3986171.201 4811242.93 5225733.503 6301851.598 4139968.994 6367420.195 7035803.648 3935536.13 4913581.073 4866266.617 3884457.545 6060122.834 12984833.51 7673336.801 4982860.908 5620471.166 6853459.148 5133372.497 7959771.195 14724149.27 6498984.972 8610878.021 20722849.44 30011454.74 10475281.09 10680279.82 2780840.989 0 2745793.837 1676966.264 4384502.283 4338123.853 6134163.077 2040175.68 6872347.794 5996813.598 5812856.5 6321314.075 11254934.55 5492931.454 5065864.706 3925201.447 19112506 12185845.08 3439051.494 5827438.073 5944163.44 12633544.3 4508674.345 10935952.82 4034163.386 3622641.2 9361394.338 5918446.009 6226021.867 6231210.602 5147513.74 10603955.97 9165607.418 7687823.009 17019251.18 5757397.54 5438962.227 4054592.244 17589636.66 4958711.2 7195468.215 8775812.011 15612292.25 15809272.33 23095950.25 19429213.05 1242050.019 335839.8302 1268660.109 429196.9677 804742.6926 416696.2273 1803431.001 989284.6775 9770281.374 549195.1633 1764792.628 1731534.498 10427595.41 10182238.59 6990712.396 10898439.22 3330229.152 6401611.159 15686116.62 15572278.47 14832167.77 12285586.01 10691519.63 12080296.37 4991751.927 1200482.512 1319776.034 13527984.97 9142884.966 10512244.68 2817388.716 11876103.95 16889945.51 12346759.93 12943641.43 6409343.956 9512426.879 14236090.48 16542317.97 10308268.08 8050799.502 10393608.19 12764414.98 13351851.09 13889495.28 319471.2624 0 0 1097530.176 263.0038_33.4 C00036;C03548;C03981;C08428 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;(N-Sulfoindol-3-yl)methylglucosinolate 2M-H;2M-H;2M-H;M-2H Multiple InChIKey=KHPXUQMNIQBQEV-UHFFFAOYSA-N;NA;NA;NA 263.0038 33.4 4;4;4;4 263.0372_29.4 3382197.995 2380605.603 2439483.439 3214320.454 3020748.859 0 703698.4469 0 1323396.462 0 102843.141 187558.4933 2855053.113 1311004.117 798349.6506 160927.217 1239533.059 754658.3369 0 0 295046.6649 2263275.519 649098.4652 1014250.99 86349.36753 580631.4383 81440.40505 1045420.116 1073930.943 962256.8438 0 630477.2167 1310730.348 96900.85121 463021.5494 265612.5444 2466782.656 61927.27917 98445.96727 395946.7364 0 2577346.977 1251373.687 597870.687 0 0 2229140.897 2486988.33 2987833.739 2718320.126 2868409.832 2936468.992 0 0 0 0 0 0 369297.3949 876409.2127 0 328554.5792 0 0 0 0 0 849073.7551 155926.833 797853.8995 0 832827.7098 0 0 147446.5619 280001.3918 0 100068.4624 1505845.418 407898.2189 735209.5881 0 1107537.076 1189189.854 0 2901921.294 0 0 0 425443.4006 0 562359.7913 0 417256.1988 3046060.044 2999891.511 2372669.252 1912428.181 2619527.633 3003378.412 0 0 446350.0851 397063.8946 80634.75829 0 0 0 0 3022210.434 992905.1645 0 397618.6748 0 257236.347 0 0 0 0 0 0 0 0 1843756.849 0 416242.6169 0 0 261081.4535 503344.458 209350.546 232958.6003 2092838.032 485416.7845 575281.8052 3106138.22 0 0 0 0 0 0 1870451.528 1965989.682 1893083.659 2274780.442 2476425.89 2512604.038 0 0 0 0 0 0 232980.8332 0 0 0 0 0 256926.9228 0 0 0 0 0 0 0 0 0 1871582.417 0 0 1604855.266 0 1416958.31 0 0 0 2199517.746 0 1790865.658 0 2413811.142 609954.6437 0 0 2424709.998 2245723.39 2546730.928 3337552.55 263.0372_29.4 C09008;C14799 Frutinone A;(1R2R)-3-(12-Dihydro-2-hydroxy-1-naphthalenyl)thio-2-oxopropanoic acid M-H;M-H Multiple NA;NA 263.0372 29.4 3;3 263.0556_251.9 1826567.529 2655535.321 0 0 125750.6799 939794.7895 397029.7835 357466.9471 501278.6515 428560.8325 434706.6715 364196.3328 468933.1946 338207.5823 417521.3385 388286.8131 383074.6486 428559.67 527422.007 517715.1383 380442.644 390287.3784 498119.8273 543696.6817 296073.1882 391303.1216 414522.2341 576263.2354 606086.6548 579440.8911 439753.769 522288.8888 569041.9035 437484.2142 653850.5305 422665.1512 570383.8284 533664.0964 475019.0516 487947.0513 469771.0839 574222.4495 494909.6232 452063.8137 328279.8493 299052.531 0 0 1118095.032 0 0 0 0 28440.14447 856049.9059 663069.1783 722512.5109 329235.0556 599693.2465 354091.5726 395007.1603 434032.8769 748688.5543 615191.6392 802441.1273 527787.5193 967608.4871 1216288.452 0 561358.7104 693309.532 372462.231 92249.57457 216619.7657 635610.4635 736674.4602 446091.0759 1962565.183 390474.6115 568763.5249 571519.7882 1050915.671 766739.6021 598314.5106 453491.057 539914.5948 431198.6744 700262.4208 510356.3589 456215.903 533443.2364 734955.5718 0 0 0 0 0 2172921.401 0 0 263636.8223 222427.3264 570128.733 516680.6921 343975.387 475266.1723 535303.5944 564204.7363 508367.7892 512425.1877 375354.4256 392772.6551 387744.223 342834.8628 600279.8292 619658.6786 493940.0162 428633.6048 412664.3788 566036.4302 123971.0295 235250.1269 438392.6811 535935.9611 454542.0891 450527.4564 538590.8953 516363.7226 586936.922 495189.027 540248.3817 532256.2218 578777.7871 545000.7232 461988.6715 483950.7597 526549.5127 513857.2107 534731.2883 549402.1342 1001896.555 364950.09 0 0 488898.0626 31080.26845 0 0 232972.1287 0 449204.5751 431046.506 540001.2997 511821.6015 370282.7744 324872.8812 564674.1146 824046.573 686648.0957 907456.1243 417432.1249 422292.3009 624293.5827 842169.3132 483830.8147 695910.6443 457014.223 180671.6295 535182.8313 339667.8361 382543.372 377144.4303 396801.524 416628.3926 510814.2374 342364.6082 226669.847 725654.6273 673255.5016 379370.1505 418420.8432 467080.5038 413784.4168 674007.7126 579130.9917 840333.9282 1256116.96 0 0 0 0 263.0556_251.9 C18564 Glyphosate-isopropylammonium M+Cl Unique NA 263.0556 251.9 4 263.0867_20.1 0 0 0 0 547742.3912 537452.3076 29671.84341 0 172997.3025 70850.23347 246466.0871 86905.15203 850873.3804 94605.08028 148917.4525 107449.4485 37466.14297 0 0 23241.11294 98938.45661 225450.1748 114822.929 323449.962 490927.7349 492518.3247 107253.0021 69424.7934 181086.031 87115.80227 212139.728 66751.58169 217526.5962 216703.7362 69015.04859 51561.41245 591934.4038 78307.73339 95349.21729 141887.2716 198385.5915 304972.9268 43719.92724 83555.45213 455920.5542 815720.3094 0 0 0 0 0 0 129148.0031 103189.9917 230537.6459 87736.94583 105555.4387 77436.51139 77492.94557 681013.034 125538.4389 443605.3951 441517.6726 325423.6774 286661.6062 100979.14 0 240807.6401 0 565577.0955 172226.7757 335786.0184 103834.3674 105309.8646 143527.0894 135852.7253 150344.338 67213.20366 81644.9619 103241.6375 119867.4881 83474.62633 125293.0357 253140.389 102805.8972 1159653.865 85039.73418 103386.3142 90954.03595 143244.9185 0 99079.5314 378451.9665 331411.1725 0 0 0 0 0 0 122340.4015 99331.74833 134318.1304 66537.73779 364419.6597 0 87949.37363 52622.9865 76226.79654 514773.3288 641788.009 20008.54915 122552.3373 186524.1997 160735.9115 59584.90081 86388.2709 117774.1119 86679.92933 109711.4732 100048.0677 65588.17057 178486.425 288438.1004 337857.0361 232015.0212 184159.7537 104978.6344 314158.1114 843968.4731 347372.4416 137269.84 173951.7087 98542.02097 939361.3018 97352.10194 53533.48175 95218.93035 269304.2814 37973.36647 425139.8661 397607.5472 0 0 0 0 0 0 147727.002 115502.8412 0 0 0 79089.59058 472316.9891 293024.4263 348048.5733 58580.87452 0 79708.77153 312701.1555 716080.116 541129.3342 453544.9855 153264.4635 110593.2772 0 82671.82293 203672.4061 388075.917 231361.8178 82865.39212 0 57774.13583 401233.2118 363582.2004 92983.89103 0 109478.7515 255297.6704 306003.1805 169003.0816 63394.85617 133965.8555 183866.4304 576244.1082 424778.3191 0 0 0 0 263.0867_20.1 C00939;C10371;C11647;C13624;C14657;C15210;C17424;C19259;C19447;C19448;C19449;C19450;C19451 2-Aminoadenosine;Mansonone C;38-Dimethyl-5-isopropyl-12-naphthalenedione;Deoxyloganic acid tetraacetate;Bisphenol A;22-Bis(4-Hydroxyphenyl)propane;23-Diphenyl-1-indanone;23-Diphenyl-1H-inden-1-one;23-Diphenylindone;11-Bis(4-hydroxyphenyl)propane;Lindenenone;5-Methylchrysene;1-Methylchrysene;2-Methylchrysene;3-Methylchrysene;4-Methylchrysene;6-Methylchrysene M-H2O-H;M+Cl;M-2H;M+Cl;M-H2O-H;M+Cl;M+Cl;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;InChIKey=DSXFHNSGLYXPNG-UHFFFAOYNA-N;InChIKey=IISBACLAFKSPIT-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA 263.0867 20.1 4;4;4;4;4;4;4;4;4;4;4;4;4 263.0958_120.9 191286.1055 0 192560.3817 0 150110.7314 173084.8767 55874.80744 131213.5784 122666.6777 48951.87403 61852.83997 0 86137.13829 144339.3149 108109.7578 127727.0411 144666.0967 144329.8054 78521.30639 175573.7785 132734.2377 111137.2444 225514.3401 192546.1174 151601.9977 161612.9329 203764.3299 171853.8256 183065.5543 145341.2729 199785.0263 184574.1106 220552.9621 190705.16 228119.9496 181359.8915 183143.3595 227781.0648 189040.1288 241677.0727 192757.4882 239046.3926 157138.2696 127342.3377 114341.0895 0 146781.1013 0 0 143431.7193 432242.021 464712.1867 161752.726 155385.3969 104221.693 109141.6721 128266.2207 120731.4818 138357.0602 117910.4218 110463.4913 128017.3249 119168.6181 381148.5277 0 99125.37506 110085.2743 99475.8868 0 117437.3573 117603.4081 99089.81851 150778.2071 145895.9504 119421.1238 132624.3342 126138.7841 117058.8696 106097.5264 88724.99508 128504.8286 122388.5612 118981.9011 120789.0581 118892.5586 125371.5208 97965.27506 133135.1211 137165.4647 136272.0388 144781.4241 111601.391 135153.7222 141548.3053 421645.8093 398012.438 102654.3171 0 264841.9165 300004.8636 188483.1309 209807.9918 0 125340.8248 131794.6847 91484.25489 99723.05103 148701.0481 120429.6493 0 65212.54939 0 76486.18304 82630.16847 146823.2238 147811.924 112874.509 86731.36049 99216.25397 124308.6531 189098.4212 219847.3294 150636.8345 188731.3277 65397.58233 138226.9946 121215.8535 162351.129 86834.65198 106224.4696 156976.2564 135679.6334 188290.6669 199662.3903 215330.7421 179873.5258 172021.8869 305920.3445 287462.3795 509752.3373 178892.6282 164186.5963 236449.3916 287088.2266 29887.97711 51360.80128 137022.082 0 173210.7142 154603.4684 184330.9861 146374.9226 234320.7882 134006.9442 118160.2996 94073.72306 170757.1729 462915.9086 215484.3493 87516.74413 76090.88146 105697.9259 134305.189 166116.7477 83860.67376 218110.52 158650.3423 151244.9083 90192.13258 125716.3253 162136.7217 214989.2334 216711.1199 164155.3838 145539.3229 213561.9189 113046.7963 143959.5802 440241.2202 109292.2904 91859.65915 119907.1622 136941.644 135950.6778 144035.6106 65803.63824 149604.5616 0 115270.4099 203415.7175 120490.4292 263.0958_120.9 C17226;C17227 2-(6-Methylthio)hexylmalic acid;2-(6-Methylthio)hexylmalate;3-(6-Methylthio)hexylmalic acid;3-(6-Methylthio)hexylmalate M-H;M-H Multiple NA;NA 263.0958 120.9 3;3 263.1023_28.1 14305479.08 10812598.94 12277465.56 12928322.38 0 0 0 0 7850865.939 0 0 0 0 0 0 0 0 1860252.23 0 0 190359.2041 0 0 0 1651727.973 0 11258078.71 0 0 0 0 635393.0627 0 667788.6238 730230.5536 7809174.484 0 0 0 208733.983 1247803.13 0 0 0 0 0 9428235.167 10677764.15 11945307.61 14633070.3 16735210.03 16835453.72 1462338.06 1915424.086 0 1238883.019 1468296.654 0 731312.775 1780899.654 1121468.01 0 0 805273.6458 0 0 0 0 12284866.01 0 0 0 1547615.59 1387807.072 1424441.985 7267796.391 1755614.495 668657.1141 0 733590.382 2422563.03 1028672.874 1320099.245 0 2310140.796 2552065.707 0 1406118.804 2577795.225 1097386.948 912506.3273 0 1749791.499 1548689.278 12932715.35 14390911.23 12377914.09 13542126.24 12171481.18 13542896.84 2055369.475 2097035.062 0 4146849.525 2333490.757 698327.3045 669419.1866 964887.8235 1667834.777 25658596.55 2538353.952 0 0 1822896.885 0 0 0 0 684245.9779 0 1514105.693 1628592.615 2234644.694 0 2110463.774 767594.5982 1887281.844 8906042.233 715294.9779 1321155.737 1825031.262 0 1822691.963 1490178.674 11104485.07 1256098.352 2488268.252 0 0 0 1597463.48 1966580.53 10951296.68 11948409.55 10626282.09 14840292.54 13017856.57 15741480.61 1974486.639 1622303.968 535346.7032 0 4762805.196 1068296.743 0 0 2495695.405 0 639378.5562 0 845656.4938 2506846.942 0 675555.2085 0 2635619.413 0 1025322.22 1439819.91 1648601.805 0 569112.0734 942632.6208 742319.4235 1388129.3 1398125.34 2040504.881 0 0 0 613460.5569 0 2816911.056 4315078.21 1410955.697 2028064.637 1644071.16 13995549.13 14020865.02 13726430.95 16831218.71 263.1023_28.1 C04148;C05642;C17967 Phenylacetylglutamine;alpha-N-Phenylacetyl-L-glutamine;N2-(2-Phenylacetyl)-L-glutamine;Formyl-N-acetyl-5-methoxykynurenamine;Bluensidine M-H;M-H;M-H Multiple InChIKey=JFLIEFSWGNOPJJ-JTQLQIEISA-N;InChIKey=JYWNYMJKURVPFH-UHFFFAOYSA-N;NA 263.1023 28.1 2;2;2 263.1272_23 3954116.958 7579766.034 14657331.64 16966419.53 0 0 305573.9414 0 0 0 0 0 0 8358.357922 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142544.506 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13689422.37 15466970.12 7191789.073 6052329.53 14622289.14 16279876.64 173677.3056 171850.7595 179503.1519 178412.5803 163576.9349 162006.2537 173032.3196 173181.0632 182559.6562 149786.6895 177241.9904 351281.0822 177868.9078 174688.1815 156804.4209 182960.0702 0 172149.5374 178684.2552 166622.469 148631.5871 331165.8443 177684.9948 164950.797 176468.9107 172774.5188 179264.065 182492.2214 188026.0656 148813.5641 172521.8805 168188.9557 179820.3211 244574.138 180154.9136 178447.4269 180248.4833 189700.3188 168466.761 171712.3408 173426.9258 175148.9319 16886766.17 15107540.26 6282865.392 8324459.233 14141250.48 16329884.81 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22825.93171 0 4539.722831 0 26870.83112 0 0 13001.44952 0 0 10302.3998 0 0 0 0 0 0 0 0 0 0 0 59154.31774 0 10466.31268 0 0 0 13773292.78 13227058.62 9022827.568 7687450.764 12611300.83 16444000.88 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 13727040.64 13945568.17 7876031.153 5760696.21 263.1272_23 C06082;C09291;C09304;C09349;C09355;C09381;C09453;C09456;C09470;C09481;C09498;C09506;C09530;C09531;C09540;C09542;C09574;C09600;C09683;C09688;C09708;C10766;C11060;C20399;C20402 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;Pentalenolactone D;Neopentalenolactone D M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;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=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;NA;NA 263.1272 23 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 263.1635_186.1 878100.533 359112.2671 572857.2913 0 191135.9166 0 151076.8008 346756.0761 0 216897.3193 367151.4131 179319.7177 0 147650.2154 212061.5484 444522.8981 167596.7499 107275.8491 232549.4361 322193.068 113805.4329 270795.1377 121073.7205 169526.0225 236253.8435 62906.1532 0 397341.4661 0 258074.1882 331861.2073 93362.96983 74458.48069 0 0 252482.7004 164818.6995 156296.3847 301523.992 241695.1066 205945.3801 261058.6061 231600.9621 312828.7805 93145.20362 0 0 0 0 0 454804.814 358657.8241 0 346804.5064 173915.6323 230154.5809 386416.9629 236997.0437 179993.6047 127827.504 0 199734.7887 242780.2139 632566.434 119435.1289 180577.7317 129708.9954 359184.8295 0 0 334403.4473 194497.4035 115424.2931 87960.54338 150178.871 170135.0434 164468.8551 0 275009.1175 276939.9056 296646.0733 300100.5604 165946.5829 0 220297.9759 0 182151.1186 310942.1217 140892.6994 306173.4466 90434.37792 310000.9847 0 239862.3176 408377.4773 335447.2858 487090.6435 396053.7697 446105.5888 297640.854 246758.7172 137622.8493 263443.2141 0 0 187260.8328 302218.2572 815519.6634 164253.8865 0 208982.2561 429420.8133 153999.9294 222443.4042 228632.9693 290196.4101 180779.3123 170758.9473 287190.217 179715.2631 140552.8498 139458.4351 0 172088.6257 0 0 224537.376 0 0 0 0 243110.6681 133510.8196 0 0 0 194194.6334 0 177306.7707 295027.8814 312933.4091 192098.99 218111.7115 559693.6367 385765.6861 416163.8807 359171.0811 249298.5772 350135.0115 218853.7512 448574.694 210471.9203 169364.8973 0 0 0 288262.6241 276051.9473 196961.5467 155538.0787 0 0 358852.5701 211348.6002 190438.0982 94069.94198 0 61894.99894 183263.5099 204217.054 138321.4429 0 220823.1818 170433.8889 123183.0479 49665.90018 205897.0701 0 312599.271 110500.1141 0 103909.8643 143799.1425 0 0 0 0 0 498836.9269 372930.754 861413.6073 263.1635_186.1 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 263.1635 186.1 3;3 263.1999_206.5 259824.4165 485079.8827 530170.357 436098.104 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 57836.66558 0 0 0 0 0 0 0 221005.1868 0 0 21913.46195 0 0 0 0 0 635460.0994 0 1325466.927 33245.42618 21313.46994 20445.7373 545631.43 718591.669 434382.0341 0 557661.3809 626752.6544 123256.7406 133872.1834 0 0 201074.3634 0 0 0 0 0 0 1208694.012 0 0 140918.1765 330254.2555 0 0 0 0 112584.5888 115146.9509 0 262563.0107 0 0 0 0 249693.6866 58437.74646 0 69688.04856 0 0 0 0 0 0 783110.6381 0 115875.3198 120405.605 510055.5803 654741.564 214203.5031 416353.8159 313081.663 343743.4702 0 0 209314.6708 0 0 0 0 0 0 0 0 0 0 0 0 181636.0696 0 0 0 0 0 0 0 0 0 0 2133172.705 0 0 0 0 0 267073.7941 0 0 0 0 0 0 0 0 0 382516.2494 351776.2345 309042.7632 183786.4621 371896.3903 361300.3026 0 0 128942.8086 0 0 0 0 0 0 0 117052.7726 0 0 0 0 122561.7997 0 0 0 0 0 0 0 0 0 488446.6513 0 0 0 0 0 0 0 0 0 0 98285.3171 0 0 531928.2561 463247.9107 285945.4063 240086.888 263.1999_206.5 C16344 Heptadecatrienoic acid;(8Z11Z14Z)-81114-Heptadecatrienoic acid M-H Unique NA 263.1999 206.5 3 263.2364_239.1 3484820.468 0 0 0 0 0 657449.3536 1680273.138 629332.8152 500689.9205 782820.4309 872042.6646 736188.6897 637880.3881 496974.1184 577049.6803 822941.1085 480011.9277 671407.239 537298.7674 804751.3522 631579.4364 438039.7565 448022.3371 564468.6013 384561.3604 343764.4271 499753.6281 369147.3761 405672.9257 465100.6633 495826.6463 425953.655 368700.4546 399716.3759 398963.4975 518244.5358 473873.0318 373842.988 604438.4362 450636.5873 368129.6553 603516.5606 363396.3994 383915.5402 441905.8673 0 0 0 0 0 0 820985.9789 389803.7042 454951.9499 634632.9817 782890.5066 278120.5893 325430.6291 342050.9139 382102.7009 716018.7472 1079551.593 1036320.214 638658.7983 257405.933 398206.3244 197804.5663 378748.5084 364723.3132 427474.2788 669771.6658 798193.6085 806838.6702 466340.994 458733.8967 454716.2924 420423.4761 361795.0895 402999.4562 351219.421 432180.6459 529451.873 489009.8227 620211.8104 749303.9489 768801.0411 527811.5536 679707.4883 545918.9804 567092.0977 502353.7534 1021124.229 818993.9584 5305321.661 0 0 2922318.267 0 0 765398.1401 882372.3768 37667.20558 0 203927.5169 944442.423 161943.7471 740239.2402 218213.0362 292585.9874 505895.7026 534130.6326 338976.8497 328826.7403 298790.9256 248025.1838 590772.4976 265789.6986 349173.759 403326.1121 894932.9853 895444.1375 890469.3683 759587.0505 352960.9046 624812.4393 481300.2249 478876.9623 810186.2575 233009.7076 336027.5439 457200.7047 579129.0457 711606.8148 568627.6331 774402.5635 438089.9328 901069.243 811300.3384 757053.1699 1248286.859 1242434.44 0 0 2194838.654 2150651.558 2022281.259 3293204.402 302988.9224 486349.4461 329927.1127 446668.4298 541851.3274 406047.1104 375844.9032 260126.3212 490979.2307 299903.6528 312898.981 483830.4986 410820.934 692611.0181 274468.906 321197.1329 512035.8274 321042.9707 392596.2371 640678.0074 688482.4778 656950.6573 490838.3732 403680.0112 449221.2178 655670.5032 302475.2411 487950.3618 677294.8682 521597.9362 481865.436 440823.569 528388.0169 427183.8252 603308.8463 582517.7673 426157.3302 685173.051 700243.351 0 1619609.459 2939271.88 3516980.31 263.2364_239.1 C00823 1-Hexadecanol;Hexadecanol;Cetyl alcohol;Palmityl alcohol;16-Hexadecanol M+Na-2H Unique InChIKey=BXWNKGSJHAJOGX-UHFFFAOYSA-N 263.2364 239.1 4 263.6266_38.1 14934736.61 16099295.55 13443138.56 13518037.83 0 0 0 0 1025062.12 3107902.847 0 1058590.516 0 0 0 0 0 1416842.195 0 0 604295.7515 1129618.083 1110678.076 480808.3685 0 0 658384.7488 0 0 1766653.651 1333452.772 0 0 1031161.41 1148509.608 0 0 0 0 565859.4685 0 0 0 561947.2146 0 0 13078342.55 13150837.08 17430919.99 16605096.76 14044217.1 13458210.06 0 0 0 0 1002585.102 1417550.98 0 235384.0527 0 0 1916007.698 0 0 0 0 2981326.948 116371.697 0 0 0 0 0 0 0 0 2022211.379 0 0 0 0 0 0 1869054.796 0 0 0 0 0 0 0 0 0 11214834.55 11674949.34 14578322.17 15823954.91 13756831.9 13840591.97 0 0 0 904234.6213 2632995.421 0 354014.0431 0 0 390452.7967 0 0 0 0 683990.9306 0 0 0 0 0 0 0 0 0 331632.5794 0 0 1777475.056 1121299.002 1405234.864 0 0 0 0 911337.4701 0 0 255466.5982 1690803.608 0 0 0 14104199.77 13171265.2 15058928.14 15097647.88 13116619.25 13524645.48 0 0 0 0 656237.1076 0 1924748.215 0 0 892019.6509 1416097.575 0 0 0 0 1030459.219 0 740025.0898 0 0 324864.6445 0 0 1153741.9 0 0 1307035.634 0 0 1398655.706 991993.6881 0 2227822.871 1438071.572 0 0 2434150.728 0 0 12813757.84 13447258.37 14951542.56 19226996.11 263.6266_38.1 - - - - - 263.6266 38.1 4 263.844_31.9 1659369.43 0 4737828.736 4822234.929 1764138.86 660546.4442 819439.8439 1380153.051 3171326.423 2410991.825 3130372.017 2700763.577 1951247.553 2995599.874 2895499.429 3738125.884 1210575.332 1211055.088 3301667.752 2860947.954 3743395.606 3157981.644 1701377.021 2855780.251 2254277.234 2782320.441 1224205.689 1021607.161 1844457.083 4356101 1852548.448 598532.872 2175182.861 2176448.049 3054250.988 3798873.13 3802033.446 3663164.231 2665660.288 2217626.214 3889203.256 3355616.507 1063401.612 4735385.208 1506028.295 3913355.99 2757777.834 2968529.546 6632496.3 3739215.453 5211342.114 2547209.947 4344862.69 3602540.805 1194839.406 3644468.406 1571220.686 2064701.375 2577503.915 2886293.289 2281996.652 1848296.343 3270647.608 1225440.438 1935130.797 1547422.946 2506054.117 2954222.725 3465117.597 1234455.077 3243397.689 3799716.829 2881886.551 1827327.465 2439775.093 2660310.263 2017724.859 2531377.025 1348072.809 1602153.928 2346018.39 3698380.711 1531400.466 1176563.991 2142868.873 1253359.128 3994194.071 1622723.381 2318072.136 1501789.294 1570130.245 1825833.729 1699078.957 3837572.804 1919879.121 2611954.617 6991469.453 2373157.58 1279287.935 3022643.63 2127414.456 1979904.308 4568892.322 2052165.77 2139097.652 867999.5579 955311.432 1193430.239 1522798.759 5359143.122 2466972.348 2179691.083 3507868.221 1442667.946 3883395.105 2128228.425 1262391.542 1544112.514 1039142.64 1653193.207 1440417.934 1420209.574 1070601.063 2635753.656 1203947.73 757627.4801 1676021.451 758228.8893 4227041.399 3269727.483 5822227.336 1728354.592 3938774.514 3534376.194 4377460.326 4324651.034 1753518.462 2836724.692 4939069.363 1871791.099 3555929.079 4896422.874 4438813.761 1242873.158 5038068.228 2441061.658 1356817.663 2211709.288 1723917.696 1754997.62 3034326.359 2180850.143 1624575.405 2029060.242 2925352.686 3102446.781 2908727.136 2179699.309 2431775.032 2705436.973 1049963.24 3124047.15 1594459.226 4219086.837 4229933.513 1994143.531 1721599.857 1493169.232 1832026.447 1307167.405 2707163.449 3151810.678 1455408.453 7270283.66 3599586.764 2322471.201 3275171.795 2768287.681 1842286.364 1922907.728 1555104.259 1905014.329 2182222.205 4353772.348 2995603.183 2337626.99 3047494.243 6366191.645 2838643.514 2110251.296 2994673.577 263.844_31.9 - - - - - 263.844 31.9 4 263.9254_163.1 587663.8125 140136.9743 278139.1703 0 135515.7036 0 531098.3634 328875.6428 0 0 0 0 0 270447.9576 204406.252 0 425995.0309 409294.9917 385702.8185 0 212548.4299 0 0 69990.3948 0 0 309355.2001 351053.3376 191309.6579 0 285489.5397 302225.2883 0 444569.9221 0 0 276426.4006 0 233914.2163 405361.3947 409646.9541 370276.1305 348112.1207 0 210731.9531 0 246633.6162 305058.0939 0 237001.6547 0 226597.8693 255780.2191 377590.7246 294429.1617 547990.7962 241064.9266 297903.0506 329685.9086 563821.043 518458.1824 413002.0925 399047.9842 485901.5182 480752.0423 492070.5811 367966.3553 342019.8271 162328.8206 286409.5552 496458.5221 227342.5746 239014.5328 335522.2383 261481.9129 203554.4295 301736.6701 236784.2737 363173.4545 334723.1878 385244.9907 231041.0321 343105.6803 284502.9133 363988.2827 310455.0514 348890.1191 372886.1786 273856.8533 373935.9186 331037.8783 324895.1114 373557.6055 396743.3947 118478.8618 206417.1972 219461.8114 343944.1134 238080.0081 305846.0813 269998.5147 269193.3637 307300.6504 244182.9437 392750.685 218865.8451 416266.3261 426881.043 377502.2813 403462.4157 205769.9358 353397.5365 360233.82 152984.5208 447567.0078 203792.9599 193078.6762 381389.536 341343.5684 386746.6779 328685.8169 368293.9458 232813.4975 400358.2923 347661.5939 197706.2996 247775.3274 482791.6436 403411.994 455368.962 501537.0127 402892.7785 276029.6473 239614.0392 406441.1231 325249.8041 325227.1463 126016.9106 411390.1048 613048.344 175550.1285 323363.4596 302866.7356 269120.6033 242893.0427 214062.5267 80199.34847 205828.4373 315017.7272 263988.3596 270196.1157 183163.8544 360283.8595 391648.263 401858.498 255661.0642 256061.3719 191414.9718 344736.687 316825.6839 309738.446 130217.1924 282022.8169 122620.9065 350106.4855 319629.3311 359835.1565 345514.0008 289209.2355 375022.0522 410394.6107 520682.058 532722.9538 383920.5328 429740.8224 454276.0967 433546.7324 325808.7071 265874.5854 552016.5877 557437.7691 565241.6772 433711.3366 246292.6702 463049.4066 482183.8137 442962.0282 119146.5946 294347.8116 281006.8122 191180.4633 263.9254_163.1 - - - - - 263.9254 163.1 4 263.9779_52.2 333962.865 1782861.151 0 0 452748.6342 244697.8902 956988.7695 0 1432185.852 0 784200.5466 974724.5793 542346.2972 0 547075.5926 1342489.871 846184.4003 0 0 82197.20893 840958.8422 1813211.761 0 395757.8723 0 294338.8749 1037092.53 358956.1925 620983.5991 533936.1415 972691.7543 452984.9086 0 238861.1344 368796.2842 490940.9575 233154.3728 865933.1292 0 149022.3504 261099.4855 529619.8502 412842.6727 667457.1226 0 0 0 0 0 0 0 0 242171.1744 234989.3611 750275.2657 0 438718.068 371879.623 500873.9035 325662.687 649788.9875 482947.8985 573997.2845 0 412774.1473 0 0 0 0 634718.5011 0 635224.5733 0 386100.5442 610124.448 322279.2994 755482.1541 0 330882.7817 323970.4803 0 0 0 508548.9672 484289.5602 690423.3597 294568.678 566629.4285 419863.6444 603497.8139 0 562405.9638 0 0 0 0 1463786.423 0 0 0 0 202863.0045 212414.0966 330343.2547 839087.3581 352408.0789 765915.7559 0 762940.9162 1327779.029 338137.0069 756032.7917 273845.3184 0 0 377955.368 0 0 195663.229 344720.6936 0 0 0 82033.92097 598154.6967 655263.7657 171062.1852 0 893313.0857 129290.9064 546486.7289 185385.6782 329976.4989 554738.1634 725360.2613 0 0 0 0 374952.507 0 262847.5994 2108534.539 856248.6339 0 1278412.992 1202408.505 0 0 418901.8639 320638.4564 300052.5101 0 483948.8904 394904.0376 432983.3942 440133.5696 698365.8594 107610.472 323832.2804 821326.1723 599961.9863 442069.5101 392909.2354 318377.6295 392392.8572 136720.6719 188072.2095 0 448813.3864 354949.1312 388928.422 1363221.518 460276.5237 507017.3506 1078342.623 453605.6513 0 292037.3726 386465.7834 933557.9733 269406.1712 319259.7916 619819.8049 1124874.376 358942.1756 0 2728544.012 114574.8889 0 395617.2587 263.9779_52.2 C13127 Bropirimine M-H Unique NA 263.9779 52.2 3 263.9874_57.3 0 307303.9158 0 0 0 0 0 0 0 0 0 0 0 0 0 458814.4843 277418.6595 0 0 0 366898.8903 0 0 0 0 0 0 150017.9894 0 0 0 0 0 0 0 0 0 0 112356.718 0 224312.14 0 191697.9748 211835.1837 0 0 0 0 0 226237.1664 0 0 0 0 128491.272 184711.3364 134064.6863 182712.7686 76940.41606 233753.3772 0 0 0 0 276690.6938 130432.2886 0 0 0 0 0 0 0 0 0 153487.4603 222559.8254 0 0 0 0 0 0 0 365706.4632 0 0 0 0 0 0 362681.0226 0 0 0 0 201698.7175 217679.8745 0 0 74500.58119 0 162786.5171 148454.4435 0 0 0 0 0 0 299120.0196 134088.3884 0 181214.7141 0 161198.2751 333625.0968 581393.8692 0 201646.2275 0 0 105293.83 166501.9038 791387.4973 316021.1772 246468.3837 142271.0281 208550.7301 556720.5203 286573.3172 151652.0993 217514.4141 0 0 0 0 0 0 0 0 0 0 0 274294.5539 243472.4082 0 0 0 0 401809.859 113025.0744 0 0 397480.6568 0 0 221794.3705 531571.7823 153973.5547 0 0 0 159776.5477 72460.17067 231851.5261 287538.8451 0 0 260135.647 667797.9028 169697.5894 222232.3182 361497.0731 639157.0184 175382.3439 405041.5851 197869.6166 179750.6486 376324.3578 122912.4135 277126.6018 258858.2996 262789.4014 194454.295 193551.5865 87859.84107 291862.275 220602.6762 357729.8293 177250.6973 263.9874_57.3 C18397;C18983 Cyanophos;Ethoate-methyl M+Na-2H;M+Na-2H Multiple NA;NA 263.9874 57.3 4;4 264.0259_39.5 530379.8939 0 0 0 708739.2997 766134.4511 237968.5895 509529.5041 712293.8548 1097929.497 1029998.291 688890.7481 277824.0159 479344.2806 253773.3276 762311.3705 534605.0237 369554.9575 252292.2492 390427.355 314304.0685 742910.1972 532473.9002 586437.5091 711298.7502 735144.8008 254312.0209 654423.8978 413120.1419 359196.935 1229517.507 473360.1856 323761.7505 1157967.202 396873.2811 220171.6713 764606.0729 522580.3365 400981.475 461327.615 594838.1695 511879.0612 580825.5723 404640.3198 619209.4461 590252.0494 0 0 0 2437141.975 896140.8016 1097210.278 492080.4887 536021.5097 947373.642 748553.994 1074059.278 514737.8291 497462.4454 344093.1581 395397.2877 203670.5391 623141.5997 1018783.454 325769.5155 218135.3624 308565.421 340801.2035 0 365232.727 395260.4583 416465.5673 495660.2833 538753.8818 303704.7191 451601.9799 560548.4688 312427.6898 339469.3205 554427.1733 290583.6603 383987.1714 181040.4112 622206.7903 365710.6717 318082.1556 803681.6817 1255531.486 653724.6975 679391.5184 498207.9166 351857.5563 738774.3324 619853.8611 657288.3945 717248.4216 2115905.616 2167517.763 1034274.243 1939115.955 481360.27 420162.6201 0 460934.4457 0 430160.486 662027.4583 335633.638 306920.4891 316407.5456 1272918.45 0 593436.6238 0 0 1230445.465 258129.7002 654831.7469 0 312391.3623 411734.4135 368928.5836 1050614.932 336031.563 393278.8541 508792.9701 420832.1826 433291.4649 636246.3257 412859.0878 886450.9096 447381.4653 630081.4665 502758.2705 438753.4026 586386.858 486020.103 374343.4614 383509.7355 542345.2564 427400.6259 472652.9798 0 1418063.534 1736338.314 1961318.887 0 0 349095.8971 327381.079 653976.3696 271274.4932 523685.1278 311389.3887 365966.9404 331792.5108 328767.11 336595.6181 334889.9133 1115422.837 535272.3864 1025627.833 574683.5995 351685.6216 288993.8888 594758.7143 199132.2161 370097.0326 417703.4286 717927.7971 541882.2006 577921.6718 287877.8639 311845.3989 487585.3219 923994.0638 457013.6395 0 648591.416 314853.7994 743195.0278 316743.8416 345310.8126 351249.2785 387335.084 450850.5019 402821.7631 1795125.51 2012006.351 1652534.994 1218939.314 264.0259_39.5 C04796;C04797;C06622;C10714;C11909;C11922;C11927;C11928;C11932;C12987;C17758;C18029;C18402 4-(L-Alanin-3-yl)-2-hydroxy-ciscis-muconate 6-semialdehyde;5-(L-Alanin-3-yl)-2-hydroxy-ciscis-muconate 6-semialdehyde;dTDP-4-oxo-26-dideoxy-L-allose;Maculine;13-Dioxolo(45-g)furo(23-b)quinoline 9-methoxy-;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;N2-Acetyl-L-aminoadipyl-delta-phosphate;45-seco-Dopa;dTDP-3-oxo-26-dideoxy-D-glucose;dTDP-(26-dideoxy-alpha-D-erythro-hexopyranos-3-ulos-1-yl) ester;Fosthiazate M+Cl;M+Cl;M-2H;M+Na-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-H2O-H;M+Cl;M-2H;M-H2O-H Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 264.0259 39.5 4;4;4;4;4;4;4;4;4;4;4;4;4 264.0529_23.9 0 0 0 0 414452.7291 441592.9027 0 0 803005.4576 1578587.372 341342.8218 198586.4638 164841.7196 0 0 463674.4289 0 0 0 0 502495.0943 1432141.647 0 0 285622.2966 270666.2564 0 0 0 0 1442321.278 0 0 0 0 1529912.874 0 0 0 0 70237.59267 0 90210.8234 0 323158.548 443096.1673 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 691634.9424 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 767242.2292 0 214485.8865 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270639.8034 0 0 0 0 0 0 0 324667.6056 0 0 0 0 0 0 0 264.0529_23.9 - - - - - 264.0529 23.9 4 264.0709_54.1 909636.0761 0 295314.8217 272175.3611 656540.6083 772071.9248 595984.4709 661229.0541 338102.664 964218.9373 822886.1194 937229.6049 569382.5396 938102.4491 449996.8813 461366.2061 325780.6308 276285.3875 547568.8843 1128192.064 1174518.07 557493.5015 449702.1586 607438.4279 602560.7516 677615.5196 310295.3196 1176040.854 760627.8018 392756.0024 429970.9326 706984.388 250146.8473 238085.2668 122073.871 490727.9224 1042241.793 534675.8817 715110.8686 730920.1066 523848.3223 500869.4841 1092899.537 947166.4401 745573.6977 699767.1077 510279.1559 406892.2642 0 350906.8091 277769.4225 366371.0195 710362.5336 736488.6501 498071.9567 652647.7148 829718.2173 675525.0061 292611.4648 1836173.989 702235.5299 691001.2151 598632.0255 698430.8825 630238.7259 599863.3041 736006.9374 889563.8645 622755.4173 821144.7913 332504.6811 469242.6031 693280.6158 692072.6287 656262.8534 635806.1239 222927.2343 724891.1981 728099.0865 438778.2498 660657.2018 735120.0922 896157.5046 346129.5609 561355.9381 758329.8181 556219.0817 302047.0329 482339.8929 661123.0338 576763.3311 668180.3884 771373.4666 730899.372 337203.5848 236721.5075 494205.5512 0 439405.936 546509.0215 712204.0969 705159.2285 709780.8663 451886.6673 355349.9731 457019.3225 569638.7818 441626.218 881806.2367 444096.8438 0 740715.9447 539891.9249 593080.8641 1455649.175 456357.6128 553520.1665 508155.0781 631737.1038 792692.0533 682869.5174 683602.9275 815534.4044 494017.946 503419.2057 581287.9707 615990.0545 370705.7083 570067.7689 661021.8576 660475.5977 520004.1774 561665.7577 527824.0786 1003040.986 596327.1303 594618.777 624026.2722 786957.8439 451722.6071 783880.1953 739675.6812 444859.7239 495259.9428 292028.3389 376627.3887 617559.8974 617609.9077 913614.6133 926547.5126 787855.6789 919269.5523 758384.5206 1063164.132 1312607.206 672044.1588 574622.5373 504368.6616 939781.734 925596.0573 1017299.281 1216885.512 740747.297 389329.5685 729036.9169 684364.3277 708612.9885 822122.777 660213.1658 289628.909 385611.1603 374861.481 334930.1984 552472.2051 336348.9762 392738.6696 473492.1735 0 223746.9365 375838.992 504401.8616 467934.7335 307013.9801 483524.8993 334793.6158 279560.8819 391150.9497 309535.9249 346422.0464 0 440803.5498 264.0709_54.1 C00387;C08432 Guanosine;Isoguanosine;Crotonoside M-H2O-H;M-H2O-H Multiple InChIKey=NYHBQMYGNKIUIF-UUOKFMHZSA-N;NA 264.0709 54.1 4;4 264.071_205.6 651000.3832 0 469780.1307 192674.8998 818964.1189 926317.0488 496066.6327 435914.9505 516918.355 1080176.867 1106423.704 1097282 551181.288 575092.732 416684.8697 679743.5872 408326.7722 393689.9098 630646.5681 984129.1512 1467223.175 817385.8886 626602.4909 433180.4826 1017006.891 1041837.243 462454.8683 1520271.279 732659.9146 529377.1626 512934.8772 663170.4069 443163.527 418102.6766 412949.7395 1012792.254 1180175.006 710302.9018 699810.6016 710795.4101 658233.6446 660351.9813 1179507.31 963666.5876 1098726.03 1068157.46 720002.7814 520296.94 0 435017.6416 172258.7708 250933.1564 630622.0593 580459.1186 865858.8487 1002417.014 897581.3583 738661.4049 719300.3108 2109110.306 624480.5535 861552.4588 802490.2926 779136.0358 470812.4939 631923.0975 803219.2155 1025874.903 1006839.069 943018.3321 460785.7278 567263.9829 623409.681 719032.8838 812380.4341 958970.7993 266171.0617 703309.0298 650609.9961 597803.8364 690334.7446 659955.5802 841197.3435 704347.6868 627391.5876 767548.5673 746522.3616 561524.9761 715804.3528 921228.6591 693066.4591 752080.8843 946149.4404 954962.4993 934148.605 212120.1438 396277.5989 0 642139.5687 673666.5963 270087.0236 359446.0877 1184768.797 460703.6344 363523.0361 310487.9868 766611.2486 78254.94286 738117.6277 925524.5935 0 1040460.247 740179.8078 1015824.713 625849.4949 700448.1192 621323.8093 1022622.82 913444.1258 878962.2325 593562.4395 606780.7939 895964.4433 462203.097 660068.4674 927523.5577 791191.708 642118.4967 901494.4001 893920.9405 963393.8068 727488.7317 606489.6175 445945.1101 1217336.972 784226.9412 1024151.975 844934.3446 1238456.12 352636.4873 923701.8676 839626.1224 545294.6852 850525.6017 423688.315 663190.9106 966225.9259 874774.4394 897919.6794 663398.5783 947242.0084 504986.9505 621102.5895 574424.1644 1211533.796 903169.6389 562695.6691 564489.48 896686.1231 1108258.696 954630.3977 1411678.668 1222364.888 842136.2447 955222.5246 810175.8336 795118.1808 709866.3477 779164.6184 542121.6245 681910.8858 567676.7064 510134.8192 614098.1614 379713.5135 489498.026 591162.5812 0 209850.0317 288699.7727 728857.2372 603661.9869 434649.8431 841708.9572 641037.6949 532007.1606 347549.4187 406447.3712 921615.2139 0 364176.2826 264.071_205.6 C00387;C08432 Guanosine;Isoguanosine;Crotonoside M-H2O-H;M-H2O-H Multiple InChIKey=NYHBQMYGNKIUIF-UUOKFMHZSA-N;NA 264.071 205.6 4;4 264.091_172.4 0 113684.5398 123895.8355 121122.6976 265789.4448 239619.0077 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208126.08 191597.0218 0 0 0 0 0 0 48206.01282 0 120318.0515 0 62733.90989 97522.68512 104929.4804 123675.4807 80374.21605 89516.73395 52260.93267 83927.66136 171153.1953 168835.9582 111857.6697 0 45062.07781 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.091_172.4 - - - - - 264.091 172.4 4 264.1056_30.8 3791773.146 2078655.466 2141249.948 2184622.24 0 0 0 0 2114164.87 0 0 0 0 0 0 0 0 0 0 502381.069 0 0 0 0 0 0 2448437.754 0 0 0 0 0 0 0 0 1485747.099 0 0 0 0 0 0 0 0 0 0 2420020.82 1492903.924 2009108.758 3239514.867 2359947.039 3019089.345 0 0 0 0 2442595.515 0 494501.9082 0 0 0 0 0 0 0 0 0 1358699.907 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 2255829.465 2773630.486 979621.6584 1971457.959 2953670.061 2856970.041 0 0 0 0 0 0 0 0 0 4673712.635 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 602971.0597 943067.7313 0 0 0 0 0 0 1476089.089 0 0 0 0 0 0 0 1212076.158 1503253.961 2052344.572 1751077.377 2382275.652 2790593.278 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 0 0 954021.2319 2641801.385 1753026.106 2039077.575 264.1056_30.8 C04148;C05642;C17967 Phenylacetylglutamine;alpha-N-Phenylacetyl-L-glutamine;N2-(2-Phenylacetyl)-L-glutamine;Formyl-N-acetyl-5-methoxykynurenamine;Bluensidine M_[-0];M_[-0];M_[-0] Multiple InChIKey=JFLIEFSWGNOPJJ-JTQLQIEISA-N;InChIKey=JYWNYMJKURVPFH-UHFFFAOYSA-N;NA 264.1056 30.8 2;2;2 264.1296_48.3 4353899.81 4226143.909 4192725.822 3912044.39 0 0 112749.6365 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5429750.034 0 0 0 0 1649728.299 0 0 0 0 0 0 3616427.328 3622232.752 4432409.685 4499283.505 5082266.76 4855074.627 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 754172.3139 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4105366.62 4147797.386 3812316.117 4102200.629 4116721.955 4090264.05 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 538069.6943 0 1180983.482 0 0 0 0 0 0 0 0 0 0 0 0 3626100.884 4322977.967 4749815.135 3994620.606 4053242.127 3798893.911 0 0 0 0 0 0 0 0 0 636002.3113 1195143.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 743199.661 0 0 0 0 0 0 0 0 0 0 0 0 4372981.35 5169336.428 3744864.807 5042954.481 264.1296_48.3 - - - - - 264.1296 48.3 4 264.159_211.4 1595691.88 1439534.656 1454952.805 1025040.278 2141997.348 1032349.229 1709665.804 1686743.541 1577990.295 893424.0861 1025228.292 1352488.207 1499162.676 907471.5922 940065.9479 1311891.37 1239437.136 1295825.766 1316047.523 737486.123 1481856.184 1116599.841 1647845.179 1420963.444 693999.9717 1320814.057 861520.8778 1599353.637 1731984.042 1781234.257 1802964.887 1489357.915 1824928.282 1053314.3 881709.0041 1040502.651 1338091.155 1651438.087 1877270.125 1897603.895 1852820.452 1614232.903 1217436.403 1750160.161 1181439.536 1234642.532 1226448.86 1158845.634 814044.3428 1183167.641 973566.5915 783966.6351 1505183.992 907603.2187 1050835.928 843139.6551 2247605.299 1775080.753 1452400.497 1744953.221 1637317.361 1912581.821 1486911.161 1097162.904 982047.946 1507553.201 1344852.706 911418.0405 1372526.348 1679718.864 1329155.708 1413164.212 1629274.093 1700387.626 1710604.393 1211380.988 735615.1987 1394512.006 530739.7714 1461259.721 1529285.19 1090333.033 1372298.272 1734227.233 1510648.039 1653405.024 1717525.344 1827167.975 1161896.321 1839391.89 1680375.619 1938491.07 1365132.308 953206.8242 997555.2569 713226.8314 834475.7642 714561.6424 689131.8489 682990.3285 1258323.441 2146909.474 1579308.019 1541443.035 1918197.02 1966609.128 1705563.552 1659510.818 1820457.432 1667095.987 1213837.49 1319957.314 485864.7569 1119494.721 1814488.23 1404624.809 1083568.756 1955223.06 1532425.895 1420103.69 1835807.164 1447828.814 1342150.93 1258434.899 1558162.464 1803827.17 1279675.989 1619375.273 824422.2144 1012386.635 1176678.762 1698291.174 1301677.472 1169841.955 1377065.28 1353915.248 1448337.983 1784428.5 1535436.326 1472865.496 1017678.243 941748.7125 720629.2112 865901.9799 900562.6303 748514.9229 726751.5451 609623.7351 2529480.008 1855201.769 1418833.892 1461497.487 985133.1042 1233898.168 1530369.479 1488068.718 2418954.527 1612350.791 1859802.008 1417250.578 1012704.593 1460052.452 1612145.146 1411393.222 1802657.334 1135997.833 982708.2976 1241882.499 1304561.09 783454.1993 1077662.226 1361458.359 1070345.653 2070271.674 1555821.478 1376245.148 1489540.937 1565203.963 1294265.018 1712339.887 1580004.147 1473453.694 1138140.96 2039299.94 1357980.504 1147164.156 1721215.349 811678.8691 558622.8235 792963.9322 717399.3951 264.159_211.4 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-H2O-H;M-H2O-H Multiple NA;NA 264.159 211.4 4;4 264.7793_30.4 2278208.386 1206478.188 5855270.761 3196797.232 1102085.142 0 1344711.606 3858820.3 1283678.586 724826.6263 0 0 1717775.796 2027908.274 1450575.293 0 2658244.912 926168.7218 2142962.091 991047.1985 1932110.763 0 1696606.958 0 0 0 1328052.179 1588782.07 933782.2402 0 886649.9858 1450919.549 1589661.835 1019341.822 1652439.651 529100.3826 2256175.113 0 985189.3407 610712.7043 0 0 0 954847.191 0 0 2040849.202 1883547.606 722273.9529 1092412.924 2467941.503 6082685.994 2422508.472 2476422.479 1665193.53 1878243.84 1250613.99 2058979.505 1475263.509 1449708.923 1282679.666 1961652.788 0 1251628.815 965045.5172 1649792.444 2240664.4 1144072.509 1897939.494 1336391.932 1598492.027 1283680.497 1721883.803 2048235.069 1875048.934 1716712.888 1649361.559 1219665.467 1642518.413 1802622.604 2038991.735 1367081.866 628439.5901 812472.4892 847990.4947 1611190.897 965382.529 1400690.041 1008841.884 0 1212367.239 1450946.771 1658590.024 0 5324697.321 1633573.608 1002919.107 0 0 5143404.761 1093863.335 920508.7854 1992298.591 2008945.373 1849628.245 1413154.021 1651782.288 1668676.679 0 0 2698706.239 2289993.992 0 0 1407692.47 1308035.488 1454120.888 2078944.064 1175429.057 924104.9051 1103228.724 1135160.164 1879306.205 1012431.252 4282523.524 1618662.252 2607056.933 2164963.622 818005.3119 1424812.963 0 1843059.164 2968882.676 1936221.513 463653.2405 0 1435419.522 854419.8151 2174256.953 1132061.284 0 0 3578391.415 3266248.3 1312912.115 1476039.408 4049440.884 2376838.958 990072.7193 612937.1512 0 1787715.743 1240724.213 660092.0103 0 0 0 0 0 0 0 0 0 0 0 0 1298397.432 678233.7358 722622.1816 0 2805805.829 1854604.753 1291751.062 0 0 1269199.669 0 1132383.788 1386008.029 3017235.193 0 0 0 0 0 3280680.215 0 3026458.402 1685731.831 1488291.688 4003136.912 264.7793_30.4 - - - - - 264.7793 30.4 4 264.8099_45.6 479125.5674 1791792.84 3249963.845 2409727.758 509009.224 0 698735.5381 2945971.244 0 0 0 0 1624856.905 0 0 0 2214283.157 421290.086 0 1111538.621 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 387476.5244 0 0 650197.0059 0 0 0 0 0 0 0 1008214.067 1365420.289 1105150.167 3325150.668 2730499.775 4221104.083 1474688.824 0 926817.6644 2109064.505 682037.9195 1290878.368 527766.0566 0 1011873.88 1492727.733 0 685783.904 924692.6982 1277435.784 1508325.117 986143.6802 1343662.578 828047.9426 795892.3689 1396579.991 1911479.746 1834445.894 1344253.93 0 1307375.439 751232.4412 169115.8973 0 1521286.814 362132.8737 0 225675.603 0 1893227.002 0 1155104.692 343046.8818 0 299020.88 997206.1793 166862.7269 0 2444779.802 1747779.465 1102308.71 2079459.974 2191603.072 2375994.852 556656.0903 1028520.959 565676.0363 2172579.738 0 792838.1384 0 945292.1544 0 0 858624.0159 0 0 0 889952.8373 1610528.345 959770.7009 455338.6843 724176.3546 501359.094 736489.0281 298701.6045 0 886337.9917 3015261.487 293007.9232 2674366.617 1687828.547 0 1392072.375 0 1451558.344 2689731.827 0 0 0 764132.0963 382793.7562 0 1376594.096 0 0 1428796.395 586503.6793 705153.0202 1117177.45 3454846.954 1843582.204 1945620.254 800199.0745 0 1088247.139 1517102.71 513379.2901 510330.3453 701242.4813 0 0 0 0 0 0 0 0 0 0 430577.0361 551713.6625 481899.1864 0 0 672665.4971 0 0 0 0 0 690222.6282 0 0 0 0 0 0 0 593393.4115 0 3400441.674 1915443.973 1793008.544 819011.2597 264.8099_45.6 - - - - - 264.8099 45.6 4 264.8351_80.6 591368.5038 217653.9741 535136.8721 528807.3641 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230515.2437 154933.7739 480623.3672 336774.2617 518849.9598 494602.7915 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356993.1605 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 327168.8976 0 265951.3708 209868.6749 216950.9212 391836.5421 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 580734.0331 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 880119.9083 324628.3364 215729.7254 254966.4743 336087.3917 244016.4281 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 0 0 0 0 0 0 0 0 0 0 0 0 0 250154.3439 0 303111.1601 947015.2963 264.8351_80.6 - - - - - 264.8351 80.6 4 264.8577_41.9 421647.5076 0 0 0 1409406.399 0 0 628676.6411 0 0 1864723.45 1709605.846 652287.8173 0 798137.0671 0 629420.5173 0 646422.2676 793979.56 910842.7563 2907641.201 597503.9986 1362637.041 1533749.066 0 661670.3583 1208283.813 2074054.658 0 1550281.509 1500279.834 2985856.615 0 0 2205438.237 2237957.161 2965846.591 1190995.223 2185913.833 2504268.883 3002894.022 1274911.33 0 1438378.017 1770672.409 0 0 0 0 0 0 782373.9552 548914.5144 2448524.802 0 554200.7641 754535.5543 0 2265594.255 1008108.499 957245.7075 477544.9004 2498223.828 1687702.211 1316082.997 806162.1708 1118991.887 1613344.077 2006141.772 812846.3746 3258726.686 599614.4965 642373.7902 989618.123 0 1158813.803 1360636.506 1645642.17 2600883.956 2131552.918 2012310.872 1806163.139 1700096.337 2076064.129 2033044.156 1539269.618 254157.3889 2021014.65 3145819.678 1325971.144 1702517.508 1267574.228 0 0 0 0 0 0 0 748472.6987 791214.0328 1680301.096 1113857.292 1673553.555 503403.9917 2227074.385 1566116.298 2802684.654 1667627.83 3682664.863 1921865.727 2199912.297 2679708.497 397945.8536 797011.4516 1665463.702 1290106.094 437289.4277 1653953.554 675322.7216 689503.6806 2857419.739 1944615.053 657512.8329 0 1567802.457 0 0 1407466.933 2666763.351 0 0 1570133.419 2290871.072 1590482.541 1442473.529 1156076.677 862942.2792 597516.2722 1939957.127 1412401.827 0 0 0 0 0 0 655406.3606 643475.4736 0 624614.6471 443392.7979 790556.2888 1325361.616 1394372.694 0 0 0 1694545.834 0 2811144.906 1529262.33 1421754.524 1140851.493 999629.0083 1157100.545 733636.2034 633388.2109 2558292.313 1611120.147 889908.0797 1097132.665 1257308.27 2723976.885 3331038.235 1902992.63 545481.5154 1382961.262 2827142.526 1631735.364 2791933.266 1926152.454 1747914.776 2515868.017 1466313.017 1418217.394 0 0 0 0 264.8577_41.9 C15505 2356-Tetrachlorophenol M+Cl Unique NA 264.8577 41.9 4 264.8655_29.2 0 0 0 0 1921730.204 1465113.458 1060288.695 1264145.314 1963215.459 1954863.943 3103972.369 1648793.074 971680.3424 1126253.672 1313253.249 1559156.883 0 970213.8407 929275.4424 1170703.21 3343330.106 1906131.189 872062.3711 2134596.149 1770500.205 1230826.1 1198644.392 1666381.895 1231459.438 1464664.123 2006870.105 1231010.103 4120771.796 1607865.716 1552202.684 1783680.32 1314069.117 1347500.02 1033508.57 1250109.218 957226.5603 1267072.061 2144286.284 3797980.231 2400772.099 1384950.831 0 0 0 0 0 0 1380261.758 1788844.823 1303155.087 1530594.955 1594432.972 1730185.223 1212176.922 1877535.199 1526893.641 1165131.511 1238190.618 1140020.117 2246397.397 1181695.24 1690304.599 1308455.441 3292904.507 1506517.256 2028003.701 2802186.656 670453.1473 631572.9614 1577011.281 0 1417979.628 1134422.908 1284211.138 1716471.205 1567657.658 1088255.184 1834728.734 4013764.406 2135740.889 1161962.938 1187610.333 1321475.982 1221677.262 1211671.568 1097588.919 3078570.112 1780929.015 1169090.719 0 0 0 0 0 0 1944583.776 1537744.271 1911714.89 1552730.958 1269556.419 1279304.91 3434258.668 1286516.091 1079065.563 1395399.344 1772111.96 1139302.525 1821145.345 993745.7138 1061108.044 1286541.102 1523887.96 1328444.088 1601352.382 1146967.782 1232867.769 883253.715 1055246.875 1216352.543 3891915.524 1669145.071 995511.4239 1858331.05 2530368.602 2010481.101 1588436.997 1567027.115 1806561.993 1165485.89 2053697.014 1060238.988 1693667.513 3832802.901 1147660.037 1209760.022 1749350.916 2291940.239 0 0 0 0 0 0 672062.6844 880136.7735 1298169.36 532467.5367 740644.4254 1890027.873 1202084.928 2364669.063 1313280.534 996156.4045 1838579.284 1813154.507 1635032.916 2266259.544 1589341.108 1447083.752 1136874.034 1605201.359 1266482.496 4346155.739 784796.1274 2342963.593 2727225.355 1894149.308 601914.0043 1613301.746 1797263.644 2478452.045 1337108.892 2920005.725 1725671.8 1582852.635 1969113.699 1404949.493 922463.7814 1856057.118 1108658.926 1661322.419 1369561.463 0 0 0 0 264.8655_29.2 - - - - - 264.8655 29.2 4 264.8675_133.2 438672.7964 974589.7727 407556.473 620011.2619 0 0 0 0 0 0 0 0 204976.3476 0 0 0 347077.4911 434950.0114 367466.5781 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90129.4294 0 0 0 0 0 0 0 0 239747.841 0 565347.1649 314373.2375 1152683.682 875893.223 700811.8099 704044.2245 414423.5102 0 0 266676.7404 0 0 0 0 329215.0739 0 0 0 337356.515 0 0 281690.9334 368901.517 0 442139.5058 490530.5298 386782.8292 0 291364.474 0 590804.3884 394366.1005 290169.7614 168099.1827 483568.7002 292086.654 0 0 445435.1924 280415.1714 0 0 272475.589 1249544.865 332689.6806 198450.2367 0 192724.7913 456889.3328 397473.3092 1341974.144 973810.2075 716828.9987 330670.9415 293846.6215 0 273111.4579 0 845151.6942 281149.7879 290669.025 0 0 456943.7053 217676.3562 270349.4095 722819.1571 0 354089.1272 265372.6886 0 390332.4543 430013.8654 0 0 373056.1433 0 336863.5058 407165.9363 0 0 0 0 424583.2273 1135676.839 0 304475.5709 249098.9029 820930.0451 0 0 0 0 312047.8394 562858.8366 0 397521.5595 689555.9488 959093.3631 1245882.496 653726.9955 527351.2623 166960.8265 325928.2023 748131.7912 281364.0473 416494.5351 478393.4111 421072.0638 521756.4613 0 327068.9471 205420.3647 278644.112 0 0 0 699749.2277 500683.1565 0 297874.3727 337599.8978 248697.2987 0 449225.9691 402502.0274 241353.8274 0 0 0 273604.9375 0 0 0 0 0 0 0 284026.1785 0 0 595781.7972 700482.1986 914425.1397 224485.0777 264.8675_133.2 - - - - - 264.8675 133.2 4 264.886_118.4 754154.2284 1794533.19 741785.0278 1533349.728 477789.6666 275104.4337 504218.3639 1005566.941 347035.2192 576138.7526 0 805963.4239 785696.1532 0 843936.842 444314.8114 894359.8793 843210.8188 797203.7962 0 630829.8693 580405.8299 859968.7268 558179.0732 0 0 779944.0854 727630.8324 689392.8593 0 752162.1741 806763.8532 0 0 732222.4656 662785.7877 0 730272.4996 689859.5885 0 0 625773.6364 772011.4428 677747.4272 305115.6471 0 988382.3882 727118.7581 2135173.351 2921277.972 1485069.593 1101600.043 810314.0804 820611.9016 877688.0968 983458.2496 959373.9285 956953.6999 878539.5069 645520.4302 972312.2258 783459.9144 1024807.77 597335.0378 286584.785 813270.3159 601072.1187 780768.1185 735909.9612 748506.8391 784102.8378 658869.2861 727712.6888 646452.0276 725386.5466 203593.149 902113.4809 562448.0724 604975.989 547712.3339 690335.4647 932785.2713 0 413280.0606 391229.6438 470259.3184 644123.747 814023.3631 624705.9658 0 732973.6833 610949.5807 596806.5149 596574.1502 1000855.313 1008794.204 1625594.313 2421971.458 1305530.049 1002180.383 596086.7379 632500.4313 615835.8221 864278.649 394225.8531 848170.3416 772687.9285 728325.8232 627083.1555 0 782765.9912 538044.4974 0 789286.426 894485.9847 850542.5872 558997.8527 647991.6956 884175.5124 872861.3264 856941.9098 910848.7391 293239.2991 821600.0788 862843.82 867006.0833 847159.2204 507930.3107 712312.3316 745373.0288 0 0 698827.1982 0 0 793561.2831 844110.857 221297.847 545249.0131 311515.0353 128803.2287 0 548344.414 1149989.252 2233537.743 2416511.83 1315176.036 1335124.151 752279.9755 816045.9604 1001040.596 556011.4152 1102602.551 1048036.509 898557.6717 950050.5673 919319.3159 929073.4086 1046518.372 991809.7137 0 0 253832.4677 135972.7925 455234.8056 686500.4037 863447.6849 877644.0866 916536.277 635647.0582 475795.7693 456785.7888 606940.2012 266828.8124 0 531472.4414 861338.7377 781948.9124 135444.2842 0 0 0 368546.5227 0 696908.2445 482462.7294 481208.211 1207144.199 789475.1753 1684376.995 480123.6459 264.886_118.4 C12833 235-Trichloro-ciscis-muconate M+Na-2H Unique NA 264.886 118.4 4 264.8888_43.4 1058861.555 1889246.383 1808500.578 1569110.95 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 1640534.6 1642782.134 2063018.322 1215902.857 1867533.818 1796628.519 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 1890174.653 2051809.286 1148335.487 1126096.064 1761581.382 1847114.335 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 0 0 1741167.25 1670410.289 1276518.555 1435205.536 1919215.133 1928861.868 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 1942287.747 1818930.728 1478906.661 1075937.671 264.8888_43.4 C18936 Chlorquinox;5678-Tetrachloroquinoxaline M-H Unique NA 264.8888 43.4 3 264.8959_26 7691312.804 13638007.69 4139097.253 3260034.397 8105518.416 8487947.029 3456079.714 12040846.58 4595478.499 6823892.454 13632871.74 11304259.15 5042098.306 7119810.249 11712075.64 21563989.1 26446449.73 11077975.18 11957627.85 10175426.44 13067895.22 9327562.978 4551883.706 6498898.771 6123194.154 5838869.157 4927247.341 13720787.47 11450584.5 4789866.581 4822059.269 4852784.253 12111419.04 12228451.65 6812962.143 3432937.722 11013916.25 9282349.322 4105543.545 5429033.518 4579836.07 7637805.704 17394700.08 12345997.91 7649658.671 7075634.073 3431155.78 3401281.942 13838730.53 17765706.23 4175778.971 4770884.355 5314558.927 6018424.287 10083329.87 20498948.04 14880335.77 8996813.116 5664052.607 10864577.89 8973664.999 5870883.476 13187247.35 8029083.089 9195256.661 6081143.862 8142526.391 12326324.61 6574743.615 7122511.529 5152002.981 7579160.816 4480198.9 2708158.512 4571268.3 14834811.51 10024296.39 5760089.51 7302620.811 5079744.457 4884473.848 5968612.015 11566172.81 7460723.159 10716143.52 8624161.622 6644060.422 5948110.995 5590024.877 12705225.01 9350160.714 22143158.76 7472395.3 10497272.8 2983088.926 4437966.173 15987974.1 8527631.589 4957131.996 5171463.58 5558908.068 5030318.086 10878924.98 6830445.87 8125533.381 5899371.398 6428500.425 6277749.131 6059541.725 7779391.079 17331277.12 11666306.25 6006378.051 15102282.15 5793542.092 9587730.547 9149344.32 7874094.709 6935562.867 8105162.686 4783374.788 5595066.577 7679441.263 8393783.952 29875129.11 17227856.26 5033527.353 8274500.526 14675263.87 26741389.36 9554669.046 9703302.163 9094239.735 4833253.188 8257431.606 7156380.49 9290444.06 6215394.943 8808038.921 6274482.11 7022932.386 6997608.279 5313230.876 5287692.001 8255692.461 9285906.098 3261581.034 3633331.39 3361603.656 3351235.894 9605835.728 2779953.94 4408145.59 4389840.437 6331945.474 5836214.428 3367578.905 9752698.161 19858056.8 8530153.051 8080066.525 13264301.4 9193273.863 11228380.09 9419776.273 7861675.535 14665835.1 4208308.538 3917772.053 10369290.65 26470770.87 9139797.253 8049273.515 17290958.89 15926503.32 9002227.062 15881215.3 9169090.322 11974058.17 13911700.16 6870228.314 8506740.38 8420046.418 8549873.342 7174761.44 7229013.341 6924886.952 4229773.134 3970506.328 8671308.311 10846513.17 264.8959_26 - - - - - 264.8959 26 4 264.924_20.7 0 0 0 0 1913365.712 1425511.91 697027.8586 583423.8344 1383024.771 3714698.582 1202039.386 376408.3941 0 1658207.698 0 0 0 1668311.569 0 0 0 2453017.446 0 697161.4016 1476404.284 2684591.717 1682823.791 1621506.061 1420816.021 2236585.278 2121063.797 1289138.49 1217271.268 488526.2662 1808335.029 1991657.52 473320.5604 2081900.714 1278118.019 1745512.945 1293123.922 2230076.23 1418949.282 1524483.461 1897666.94 1960976.568 0 0 0 0 375778.996 438395.722 595690.9586 1799987.466 2281873.245 641308.0978 1069317.161 2099463.333 1469247.219 1269428.138 0 2960614.041 2048547.762 2165558.257 1151181.864 431554.2258 636559.4912 524059.7083 0 1030515.115 715819.4264 945238.5531 449168.2523 0 1039368.301 0 0 827529.4997 1121209.121 3254241.386 0 0 0 2143352.717 0 0 1155318.685 1372462.949 0 4322166.378 675356.8937 0 1761006.434 0 0 0 0 0 0 0 911192.3402 541834.5915 2026182.16 491198.7668 1423579.975 1921910.384 1191616.97 0 1783901.538 0 0 0 2384735.612 0 688146.947 0 495078.1852 505035.863 1646406.736 2777441.615 524821.7549 536395.6188 2330381.824 0 765631.3098 499739.6951 1313058.546 0 1673059.105 0 4697825.909 0 0 0 0 1692879.166 810241.0147 1673803.079 1590913.232 1904518.005 0 0 0 0 0 0 0 0 0 1161794.816 1611829.742 1657597.197 46558.28109 47518.86381 1526039.654 3562925.924 1068682.551 0 1979006.032 2583563.512 2160825.558 0 2142882.048 0 0 0 54831.9794 68780.20066 106993.1588 2259333.068 0 1948953.634 127064.3397 2068893.013 2580327.793 2406685.304 1041663.485 2045886.261 1496276.144 1394262.425 0 2291201.182 887485.5649 0 1479852.322 2008592.145 1819695.119 0 0 0 0 264.924_20.7 C07280 Rhodanine;2-Thioxo-4-thiazolidinone 2M-H Unique NA 264.924 20.7 4 264.9327_29.2 6887178.734 23906100.61 15622567.2 17598976.88 3813767.381 4393506.316 2812218.732 6200523.905 5448605.876 1695396.197 4846321.811 5237953.104 2465104.519 3300708.346 2030397.559 2240477.34 3428018.849 1901573.402 3868340.323 4714305.329 5466861.747 3511819.663 6656561.764 6690845.038 3092396.968 2909263.361 6953704.264 5738414.318 5210773.095 2778927.451 5341488.845 2137209.274 1758726.741 2169131.004 1914421.408 2117041.277 2187806.638 6215398.102 5523092.447 5438955.138 3229618.278 3243265.886 1767983.571 3725664.38 3227043.43 3003737.705 18044767.43 18551241.44 18284961 23531218.82 16752506.91 16640285.45 4958845.26 2681102.111 5739396.336 3567210.831 4150915.595 4362323.26 4084872.016 3819371.019 7810682.613 4702341.679 8582760.523 3306918.864 4578616.82 4716902.695 3127657.719 6834952.616 3826758.506 5085434.731 2997478.949 4692168.336 4999703.242 4466254.075 3231384.378 3949029.934 1677671.404 2880343.204 2190215.835 2207134.113 2179597.674 1760727.228 5805390.905 1300220.369 2132650.829 1174382.288 3273065.069 3178377.401 6855848.226 3155357.078 4357968.036 3187582.015 3600188.173 6272012.991 15491250.67 19834850.01 21459894.01 19703823.4 18561550.62 17764012.63 5298176.311 3980861.026 3445766.989 4569685.024 2669202.401 3401025.581 6349852.818 4883847.503 2617878.755 3006251.223 2613008.099 2609809.82 3538554.41 4819141.393 5234533.471 4835971.487 4032683.688 3379507.376 2994734.344 4132712.952 5221285.563 5945712.272 4428747.771 2647064.425 2396078.389 3768080.265 3203023.65 3096305.507 2178984.641 2170090.809 3965169.165 2931070.804 3577545.377 4706478.346 3188270.854 3884959.383 2693942.723 2506342.649 3017313.624 3608430.084 4219594.675 3384734.023 20747598.46 21504748.8 21301249.85 21079673.72 19419367.61 21648177.54 4682559.164 4524049.635 3461677.818 4229740.579 5943172.406 3519264.298 2918853.783 2484845.078 4735726.689 5247952.185 3419130.57 3622733.144 3880112.55 4432064.639 2538502.108 3087927.744 2965308.33 2889729.371 2818683.553 4060676.914 3960100.791 2774947.33 2987973.719 3097613.314 4927640.438 3199265.784 4280263.409 2110966.777 2968761.691 4277072.428 1631248.233 3228424.202 4499876.111 4264894.098 3147432.93 3782169.58 3711442.298 3032676.783 3304138.562 16546361.65 19253439.71 20902218.6 4496578.743 264.9327_29.2 - - - - - 264.9327 29.2 4 264.9872_65.2 0 102956.6389 0 123806.3211 65035.23364 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 82084.93116 0 0 0 0 0 132670.2472 0 88201.22439 125965.2982 134133.2061 0 0 0 0 0 0 0 0 0 37739.62154 0 589655.7938 0 0 0 0 0 219190.177 235233.3904 0 0 0 0 0 48129.34343 0 221117.7781 0 0 0 0 0 0 0 185665.5374 0 170859.5638 29158.17311 286370.2173 0 0 0 99350.87526 97276.89237 202166.8983 270113.8011 118361.5776 0 0 0 0 0 0 204691.8503 0 217197.0832 10997.4151 0 224802.7107 82689.86696 0 0 0 95754.22647 196574.9138 83210.58888 0 0 63961.38582 0 34410.88746 503897.4234 485848.1775 0 196868.2199 45974.45335 0 343034.4489 73253.80592 148142.1274 0 526112.8212 25536.40035 37506.22724 0 0 0 0 0 0 0 0 317268.315 276042.1526 0 0 0 0 106863.5428 179552.6749 169984.5096 0 53846.59318 87105.01981 0 155858.816 0 37876.80674 41859.80984 0 0 0 0 67432.83746 518560.6871 0 0 214919.9724 643651.9513 137752.4577 0 294659.3598 201834.504 0 282864.8644 162598.4249 0 370535.5419 0 148702.0737 131134.9848 0 53091.1123 0 0 0 0 0 0 264.9872_65.2 - - - - - 264.9872 65.2 4 264.9896_192 0 0 0 0 172348.9525 0 178324.8072 281441.4979 188744.4015 267673.7118 353389.3618 356270.8174 270114.0855 304589.5945 407699.4587 518714.4425 687386.7242 470623.7533 420238.4697 367947.2636 458857.9016 339397.5114 317667.9013 293136.8822 301068.3171 0 236742.9326 403332.2423 342806.3713 250386.0796 317058.2483 271671.1946 339631.375 271528.9385 250952.241 153314.1695 320115.3218 331431.9439 290369.4958 310724.4413 279187.6426 0 410939.8575 399277.5047 296209.0402 260943.856 123910.6609 0 0 291128.1044 0 0 393351.6617 500588.0776 289173.2267 472098.9868 563061.8641 430022.2124 320547.7313 320414.1023 419129.6761 282624.519 399551.2524 170870.3797 190617.3883 325001.295 271113.3953 196562.5529 289716.15 231916.2824 225999.879 273324.9116 240602.6122 208979.2124 242599.5255 168242.7107 260755.3751 321048.6189 309675.5491 0 184435.9392 309896.7892 338106.0113 0 226446.3415 247111.9391 229617.5975 318449.9324 272986.4142 323934.2539 300542.3142 290901.5546 284006.3848 305420.4377 0 0 0 0 0 0 116688.2284 0 272335.8748 209343.1857 0 168043.2797 0 239320.675 293079.3449 295040.0116 373813.3759 322003.9681 136095.5439 357913.6374 344659.7497 367214.7153 299641.511 279815.8774 359081.005 229152.853 280537.0999 361052.1639 255300.7014 284948.8279 449339.1864 304244.8352 362910.1898 385929.0916 443150.6327 429458.8111 273526.9638 286261.7174 331462.4285 329741.7131 298861.4412 356186.0793 272565.3339 273362.2824 403956.0028 211815.2315 307499.4598 0 0 0 0 0 0 0 107249.2159 104173.6669 158223.4095 237583.6233 186903.8409 170621.6967 380519.2944 321195.126 268098.2512 151744.2472 421497.2657 262220.6105 381840.0175 221065.0612 235783.2916 282390.8447 182531.9091 345940.4802 268775.9683 282365.4462 345699.6175 349344.7284 450415.5966 460551.5108 242043.18 272022.3224 391111.747 234395.2625 436707.5924 351217.4459 408090.6572 404703.3413 400571.6372 349914.9251 378049.7117 377229.1279 317496.6782 297882.6716 232648.056 0 0 0 36078.54303 264.9896_192 - - - - - 264.9896 192 4 264.9897_70.5 0 603935.4307 0 0 472732.057 538366.7813 220648.1749 693780.256 350080.439 403428.66 970902.9595 829238.242 497772.524 456091.576 996670.8827 1320828.242 1953332.086 1064276.587 893854.3757 771082.2533 1203598.305 0 535480.627 619721.2424 540959.6493 0 432348.176 1056930.127 658639.3252 445167.0753 348853.1177 430739.5953 859942.0319 725483.2697 429991.2534 440551.7095 683791.5624 478949.4213 294046.6933 364367.0353 392882.0011 503930.3956 1117710.882 692241.2944 504834.9374 622761.8244 0 0 147700.0288 866143.1084 233761.4223 0 745711.7255 696900.7214 899710.846 1754320.885 761516.1191 727152.2274 659916.8657 1088988.701 898070.9448 500133.1421 878161.8038 565889.5961 392971.3861 378006.6266 455486.8172 712680.7309 622038.1445 613945.5758 0 552403.1567 490353.6668 458146.442 376271.5395 860372.3131 0 505170.0654 548289.0083 0 322005.8514 556938.0035 768428.852 0 711285.5516 359990.3348 489946.4824 389705.6853 398049.1454 0 631975.6755 1475409.591 679668.8323 673549.6094 0 0 487494.5628 494277.9102 0 0 413578.3799 370786.5761 634980.4136 476521.031 0 148475.8452 0 346324.6744 419925.6046 550646.3672 1096835.168 977444.0335 501885.6212 978262.3254 419646.4676 623340.2388 351545.2455 528629.2354 352378.2863 520902.7136 338340.5928 414927.6329 371328.4623 620748.526 2137199.887 1289458.237 443299.9101 579807.7116 562429.3879 1927726.998 574988.9119 738064.1599 672848.5365 406185.8939 258359.6626 401042.618 559095.8591 392717.6726 586871.3513 407735.896 554093.1076 0 0 0 321515.3537 0 0 161102.2188 425797.2053 316714.3756 785307.6583 288205.1029 437680.3944 396331.9173 552701.6994 335166.6457 367416.8808 821852.3515 1772317.325 605299.0166 402186.7942 297694.8846 645365.5697 772838.2828 480020.0732 648338.6753 437813.1536 436785.5181 453550.5995 653090.0544 1830822.173 620508.4206 599034.1337 1273680.054 818206.4666 481147.0284 987168.9006 666327.5363 367909.9861 934558.3573 521502.0581 623030.5944 629186.9243 0 542997.8062 579794.542 511019.5776 0 0 0 586462.9429 264.9897_70.5 - - - - - 264.9897 70.5 4 265.0008_26 5097852.524 1758407.205 3221443.848 3407875.979 2672414.737 1670491.301 5017703.288 2618309.479 3285624.79 4026968.01 2998713.098 6142623.844 5255578.559 7981641.287 2568026.964 4559485.93 7219615.842 3407731.929 4871317.086 3950657.769 4472588.809 4517682.51 4799636.31 5129807.973 1735735.164 0 4891536.664 2601142.037 6322240.278 3986611.912 5609985.548 3679290.849 5511445.648 1571738.335 7367914.821 2335661.71 4698243.896 4182499.187 5492743.21 5453828.015 5335367.47 3500679.154 8214142.967 4932798.392 2278570.722 857100.1574 2861932.509 4284330.171 2932798.339 5844868.507 11187937.2 10330409.85 2513957.499 2848796.965 4872179.839 5202921.766 2267233.296 1985373.392 2218575.596 0 3628245.278 5100040.482 4094709.134 4173246.779 2050791.119 2807653.764 4359368.567 5137468.311 2168588.655 5562458.34 4829085.68 3632857.939 1750985.443 2798416.436 4939194.764 3664834.388 4710598.778 4210521.155 4345163.352 3245163.81 5619605.726 1972888.956 3954238.076 2528167.106 5112040.253 2817272.967 5308014.058 3887714.845 4641191.279 3221731.663 4507642.58 2779765.484 1763992.906 2681025.96 7004991.803 8708488.654 4661845.902 6263895.997 6327797.397 7984664.238 1640040.531 2075437.661 991507.9216 3414398.801 3634425.803 4804681.899 3478267.153 3276960.036 5217080.436 2390220.752 4788816.864 804374.4106 2060179.497 3258693.427 4769223.474 5735553.066 4698713.332 4074463.66 3671384.508 5453912.073 1375306.696 0 5282505.399 7377887.661 5759685.6 0 4817695.464 4586395.146 5810470.537 5532642.771 5818946.46 4974859.433 5832079.822 4124635.717 3622329.681 4800173.925 4743628.214 5436804.754 7166356.485 5145817.338 896982.4141 0 6438695.669 6828608.411 4957781.03 5372274.83 4628333.917 4132186.412 1559087.649 805732.3285 3820090.899 3082310.35 3583529.026 3107801.562 4031756.843 5113141.299 3918821.555 2661970.812 5737661.398 4594081.332 3764585.662 5250320.686 5441696.533 5587484.787 7722231.265 5650185.738 4565271.405 2015868.084 731310.1426 3224690.25 4494679.293 7471120.344 8278869.45 2675864.417 4370617.15 12325399.96 3370759.752 7085727.936 3568584.88 3674472.296 3326433.709 3757915.143 3878913.047 3386147.275 4714731.212 690973.5976 2394980.111 4548975.017 4153510.354 3940923.364 4904341.369 265.0008_26 C07668 Apraclonidine M+Na-2H Unique InChIKey=IEJXVRYNEISIKR-UHFFFAOYSA-N 265.0008 26 4 265.0675_140.2 0 76087.38311 65942.76656 71384.23863 160402.0805 63041.45755 62744.33968 0 0 0 0 0 152887.1976 0 0 0 0 57065.88347 0 0 0 0 0 171201.2956 47022.86428 272807.1304 0 0 525425.1259 0 0 332510.8698 87108.92116 0 134998.5028 0 82995.08718 64647.08525 0 0 0 0 0 0 87229.99039 75520.86615 0 0 0 0 0 0 0 0 483382.844 0 0 0 0 0 0 0 0 286871.3623 0 0 117709.0905 191036.7456 0 0 0 0 135059.5707 0 0 25165.19493 0 0 0 87057.15745 0 145477.2782 0 0 0 0 0 0 0 0 0 90175.12304 0 0 66403.95413 121806.1257 0 0 0 0 0 0 7559.341506 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 485710.0554 0 503035.9047 0 0 0 0 0 0 0 0 52847.63409 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 46266.32909 0 0 0 0 0 0 0 0 0 428173.5817 0 0 0 0 0 0 0 0 0 31909.80218 0 0 0 0 0 0 0 265.0675_140.2 C05570;C14854;C18278;C18279;C18280 Ergothioneine;9-Hydroxybenzoapyrene-45-oxide;9-Hydroxybenzoapyrene-45-epoxide;910-Dihydroxybenzoapyrene;Benzoapyrene-910-diol;45-Dihydroxybenzoapyrene;Benzoapyrene-45-diol;1112-Dihydroxybenzoapyrene;Benzoapyrene-1112-diol M+Cl;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H Multiple InChIKey=SSISHJJTAXXQAX-ZETCQYMHSA-N;NA;NA;NA;NA 265.0675 140.2 4;4;4;4;4 265.1066_55 543532.4319 529546.0347 375728.676 388725.349 0 0 278562.0252 766469.0013 0 0 0 681027.5194 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 415896.0743 394021.6226 582887.947 463745.4756 336490.0501 364383.3734 86853.11128 0 0 0 0 0 0 0 0 1061284.268 0 0 0 0 0 0 0 0 0 0 111736.9931 122356.8272 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 896331.5149 0 0 0 0 361664.1438 338200.484 387927.0286 435945.6828 225496.9878 408287.6486 0 0 0 0 0 678891.3348 0 592113.8246 0 0 0 0 0 0 0 795765.0065 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 989923.4469 0 0 0 0 0 0 606700.3678 0 0 0 324438.9132 260870.7216 448997.1746 309923.9831 281705.146 242397.5761 939585.6767 7889.040965 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 429140.8797 0 0 0 0 0 0 0 0 477903.5181 0 0 0 0 0 0 0 0 0 0 334872.5805 259942.6871 333394.9886 598476.8687 265.1066_55 - - - - - 265.1066 55 4 265.1464_276.9 15412294.03 5832871.252 3038093.274 3984313.661 16693350.07 19252118.48 10171029.97 13041569.79 20155937.63 16230283.24 23129794.16 17840764.54 14719290.07 17658103.39 9702201.286 18798457.5 14100033.1 14302741.88 8571813.296 24561318 20190323.66 19730449.82 21132781.29 18224610.04 23372532.17 16645205.56 9586310.574 10917102.43 22520248.54 17712556.72 7642092.296 10618470.47 14194777.4 16968283.01 23110333.95 23455097.37 6858867.104 5100502.74 4793617.602 5884467.634 6498348.232 3640446.977 6763165.839 5351224.149 7423465.533 3477900.252 7651409.592 3912073.232 978041.3458 4387521.342 5041585.018 7720077.321 5641604.955 12342439.32 6268940.879 7700799.164 17452879.65 15828309.83 10211497.09 12991141.49 9160569.651 15093310.65 14832249.75 18938881.19 14743338.7 7816433.976 13650622.52 19358672.67 14363153.46 8787126.744 11709236.54 17914037.19 15747967.44 29147206.98 15371984.52 15673793.34 14701633.74 11736513.52 14632358.8 14308841.53 7269024.199 19332661.7 9168206.974 18905316.91 12460397.38 12100471.94 13123096.21 16953109.95 11255918.02 8640588.898 18863755.58 7479115.091 16789521.22 21562581.94 5538822.691 6991189.464 0 6054126.44 4622077.7 5258619.741 12660719.57 1929195.832 9817020.795 22765530.35 23664355.04 17931252.68 17192500.58 15770139.58 13112942.73 15311507.13 13403819.96 11762413.38 14949429.28 17704980.08 12800275.67 11271027.52 9199714.141 12534150.2 15769875.94 21934878.94 25508341.77 14931830.11 8132487.659 12683449.93 17757466.84 11779680.75 18358726.59 12639523.43 14572959.03 8488766.454 11219548.21 11175862.29 12331429.96 7017827.174 15438116.09 17672812.6 5707883.728 11136863.74 11588208.52 14801297.13 5941319.691 29581398.86 6004495.611 3040525.24 9758735.483 10105531.99 6283931.671 7467005.864 10671715.97 17995367.94 24994684.81 19865082.73 24809244.57 23711304.05 24996041.25 24602203.1 22993284.35 12149611.26 15112620.15 22633047.74 15774694.86 16821309.98 16488331.22 16233946.56 19352474.65 22074412.8 11589148.38 15428636.45 21884484.39 7463596.54 6240082.463 5155940.671 6859492.638 6174760.963 5697140.656 5911424.548 5673773.476 5255236.3 9364206.135 6632748.252 6265609.325 6340406.254 5691940.293 5567820.142 5495921.163 8247508.674 8984430.513 4865646.629 6296339.502 6705678.838 8579332.284 265.1464_276.9 C09702;C09717;C10840;C13454 Mukaadial;Rugosal A;Rugosal;Zinniol;Xanthoxic acid M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA 265.1464 276.9 3;3;3;3 265.1558_79.1 339010.6821 0 0 0 0 0 0 587957.1812 1227677.747 292691.1315 1511857.721 984238.1238 0 0 0 260769.9106 0 0 0 859708.3918 1678923.662 475009.5219 0 1467970.958 0 0 1115678.381 471685.2505 1562943.211 0 3498218.251 0 0 8046581.017 250653.1044 0 1637450.241 597547.8375 1041691.383 1298033.698 585175.4474 4465428.929 0 533797.6029 0 0 0 0 0 0 0 0 0 0 0 0 0 528166.2115 0 256564.3777 1090358.853 1350416.293 6689167.426 3615848.142 421149.4456 2205190.547 0 1112308.422 1028464.667 141997.1377 3246319.663 4090071.604 0 0 2854765.274 572719.4267 1866343.688 972343.9083 471344.5839 0 3367212.457 0 358717.4168 0 0 2701095.641 154052.2848 2156804.468 2169866.345 2940862.351 437327.5554 0 0 0 0 0 0 0 0 0 0 0 2472019.572 1095192.263 5939758.417 1632846.811 5731213.856 623837.3549 283828.0169 4971782.725 3048293.258 346762.7567 1914563.048 461433.8516 1826309.602 341620.5825 0 444930.737 0 560735.3182 0 0 983111.5587 466430.7418 1958878.403 0 276588.8759 586969.7538 466178.1034 670198.878 229775.5838 292673.0713 0 907022.0101 1104464.026 0 708166.4384 1055223.237 618978.9755 673617.9633 0 0 0 0 0 0 0 0 0 0 275739.4654 295764.1212 632649.6066 412641.2387 543062.6609 0 0 0 0 0 443831.934 0 0 0 0 0 0 0 0 0 0 3706652.142 1268728.447 940160.9864 1848329.673 0 1130120.845 7895025.143 1687087.648 1569441.811 965869.3025 1105028.46 889930.9566 439873.4999 2148303.695 0 0 0 0 0 989257.545 265.1558_79.1 C11696;C14439 Practolol;Tributyl phosphate;TBP M-H;M-H Multiple InChIKey=DURULFYMVIFBIR-UHFFFAOYSA-N;NA 265.1558 79.1 2;2 265.1622_215.7 0 0 0 0 188739.3274 258865.1309 233421.4543 219143.8696 201385.3911 167790.0294 131824.3448 128422.7775 264959.0631 278079.9017 269851.2581 253757.4519 126921.494 225993.7715 122513.5458 191126.226 80433.80136 214963.2451 168393.858 185263.1694 155895.7914 239766.3898 240202.0935 265502.5087 217682.8414 317564.3675 220523.2034 205183.5909 240094.9435 213756.772 170361.6286 277425.1622 171280.3951 208787.6184 382129.0286 380589.8579 360955.959 373789.0911 252990.2345 329994.9473 219444.5999 199649.68 0 0 0 0 3106807.742 0 165485.4165 167522.27 163325.3334 135366.8038 205707.8409 169547.2418 168170.6683 134339.8901 115777.705 144132.4027 107183.5413 209112.4415 131001.8268 170896.3178 230982.4767 165857.1423 111351.4527 155688.1513 109488.241 113339.9309 128910.3177 237611.0768 115181.9254 125560.7122 140054.622 138507.6318 146393.989 135150.8973 228754.159 108284.4606 174589.1331 108795.3713 114661.8488 117169.8943 147394.763 119297.3878 122762.0755 111909.7203 100450.0432 102621.329 105983.8346 150505.7172 0 0 0 0 0 982641.3838 149022.4544 149505.8824 353336.4943 0 187328.7565 163878.4518 167711.5647 112471.3335 101210.5008 102092.5548 141315.2222 158623.7871 117810.2425 88073.42061 100748.5523 207415.1497 201608.992 120000.0348 0 108559.416 156797.1935 98139.7704 67286.29393 83013.18714 105932.0836 80420.86356 117919.7321 95365.56853 154832.9358 111216.3175 176598.4952 130696.5427 0 0 111710.6248 78098.28893 142696.3257 96581.80988 129148.9035 331689.7695 89020.74988 113134.1293 0 2838319.659 2238138.868 0 542306.847 0 133558.9945 231737.1868 156571.768 142127.1601 386425.4588 0 0 203712.597 107090.0558 135884.025 111729.0719 136665.7488 77099.33189 1397652.355 66762.93196 110350.9199 0 110335.0671 77617.79564 547648.1931 177175.8292 116182.1427 118406.9889 108843.8666 122859.54 73835.47915 192807.7061 90886.30947 100774.0239 305679.9927 129750.3 73070.64767 115403.0177 106097.4381 154004.268 140762.0022 168918.6119 129677.2733 118324.6064 0 148069.3524 0 0 265.1622_215.7 - - - - - 265.1622 215.7 4 265.1795_208.8 3130702.637 1641710.516 1023080.644 981395.9941 1338593.258 1318255.067 1392668.31 1373474.803 1177818.563 1585791.494 1511505.633 1502706.69 1415266.721 1387430.802 1204682.943 1177156.588 1283939.015 1440014.295 1476428.789 1425499.799 1371314.564 1417679.682 1349258.034 1575218.246 1171699.296 1258072.117 1311790.091 1461849.583 1238413.39 1817118.344 1370197.28 1608413.516 1432194.178 1541129.265 1588898.203 1771139.451 1549219.885 1432004.709 1496700.812 1445011.031 1525572.981 1455437.367 1583887.476 1459396.104 1138270.25 1230070.339 1096875.926 1091679.81 1823037.357 1622851.606 1098923.559 822861.4367 1266906.267 1217312.329 1379219.266 1540551.456 1473025.28 1508882.462 1650327.548 1531566.287 1649871.561 1202708.186 652234.0055 1721391.371 1883625.402 1626428.569 1659793.429 1681386.938 1617133.328 1545605.412 2118241.362 1499146.637 1027817.988 1007597.708 2005893.505 1630110.916 1243573.117 1342759.776 1188571.379 1491594.685 1232016.182 1400610.52 1692224.022 1619713.606 1537670.836 1690600.709 1607613.134 1749930.877 1490927.525 1776323.394 1559045.876 1609906.444 1168173.163 1082336.583 1045661.056 782612.5946 1027430.905 1148870.125 1121272.935 891882.3651 1111950.544 1116573.692 1559590.589 1602369.208 1536741.33 1639105.986 1745597.859 1665739.888 1650533.968 1311818.802 1233725.598 1199652.443 1267393.203 1369207.991 1264796.345 1183604.521 1429364.012 1540167.363 1491794.143 1497857.268 1035857.39 1084571.726 1695203.597 1638775.949 1795691.53 1495554.587 1749133.224 1664707.792 1653343.951 1359729.328 1544361.637 1592200.15 1889841.987 2061164.925 1903216.373 1680814.9 2242453.71 1562543.724 2041296.499 1766407.417 1249629.785 1103601.356 684095.8337 895959.4348 917429.6504 1629269.019 1161372.303 815690.3306 1141451.404 1176813.624 1407951.828 1483106.163 1185899.394 1485444.919 1452773.25 1354878.848 1514893.536 1707324.662 1307160.926 1295601.371 1614462.372 1445922.862 1507601.2 1370936.812 1759837.094 1536830.646 1524528.635 1174624.721 1093852.884 1420749.077 1087131.513 1278465.183 1250785.959 1783359.686 1446521.475 1629450.126 1359247.838 1519329.841 1613751.569 1836926.703 1759409.571 2030989.789 1887244.623 1577637.276 1663196.412 1144547.04 1256390.24 1666026.8 938023.6755 1182670.732 1130002.837 265.1795_208.8 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-H;M-H;M-H Multiple NA;NA;NA 265.1795 208.8 3;3;3 265.2158_225.7 5887759.825 5565012.805 5992926.735 5904643.218 274299.2869 180985.4169 320038.0323 128426.0564 284330.7158 155518.6091 133329.3289 169457.5255 248550.3379 224355.3678 216577.9597 136039.7241 122239.6761 167375.0176 171996.2783 173133.6521 167675.2946 173615.028 210028.0862 430506.0369 254198.344 204224.1122 141975.0531 147373.8215 127430.401 309418.4854 141786.4408 216188.2991 171529.9292 155837.0219 262306.6009 208099.2144 287018.1822 172498.3809 151182.8576 176175.8029 179008.6148 182120.718 152431.1188 510213.1348 315287.2301 249207.6311 5596266.488 5740230.796 4741722.902 3910444.468 6714745.217 7229339.147 322731.8866 406468.2879 365602.0744 327668.6649 332795.0394 213324.5444 268112.0975 268706.5485 304343.7375 290135.5141 713738.212 279479.4423 238701.7069 183034.351 935857.2324 586448.3106 211378.7896 230642.5284 217548.9007 186110.7885 294922.9136 285573.3319 292801.3514 324721.306 208531.3996 269562.6041 251372.8607 249620.9153 215366.8209 320810.2622 208419.94 341338.3586 408617.4277 230552.9011 226277.6028 273099.4348 316945.9472 265219.8938 233511.7507 265607.8957 291149.7579 321916.0485 6849581.812 6679839.601 3423935.287 4323171.674 6029580.149 5655189.977 504778.0981 344225.3004 310584.8641 347560.9073 228122.833 324535.0823 203673.4179 307618.7587 416637.9434 281767.2564 383365.6921 260086.4696 339574.9351 172400.9509 281770.3283 319297.9907 294278.0863 236149.1783 142045.6552 235302.0017 187833.1248 202643.9041 185991.3221 248418.6474 244035.0955 255386.0768 214006.734 480927.6967 288121.1905 247447.9379 187184.5223 216312.8272 272086.7116 156019.5707 294608.5312 298752.0388 219341.2476 370121.5641 268059.7156 241779.0298 237142.2685 339326.9916 7086762.609 6675187.068 4851098.503 3630512.438 4768253.337 4878948.929 93212.90388 162185.2675 255280.2776 187824.0935 295740.4158 119061.3748 65084.26988 0 112706.0161 161023.0428 150775.191 149424.0331 107389.2841 202527.0279 152928.2199 525572.6316 102623.8596 105429.9032 20622.18537 79267.89088 0 1227922.959 56694.26007 214221.1777 263390.2555 0 292341.6409 253817.8142 314537.4056 383231.9264 192866.8556 364248.6978 0 241902.4006 254389.16 257255.6555 169706.2188 206813.5525 57287.32809 6232184.346 5915381.617 4613978.527 6389009.248 265.2158_225.7 C18862 Hydroprene M-H Unique NA 265.2158 225.7 2 265.2251_139.8 0 0 34656.85067 0 0 0 59110.79967 0 0 0 0 0 185920.5834 0 0 0 0 0 0 0 0 0 0 185521.9558 0 76874.38165 0 0 0 0 0 431004.5903 70235.72661 0 117239.5275 0 62197.59447 28681.54745 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142526.241 0 0 88363.5825 132371.6338 0 0 0 0 0 0 0 0 0 0 0 0 55850.23678 117880.0989 677974.6001 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100129.4756 0 0 45367.92434 0 0 0 0 0 0 77748.11923 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 564548.2765 0 0 0 105443.7658 0 0 0 0 0 0 53691.06194 0 0 470030.3375 49746.73134 0 0 0 0 0 0 0 0 0 0 0 0 0 0 67543.10851 76085.84101 0 0 0 0 0 0 0 0 0 325868.2674 0 0 0 117182.5595 0 0 0 0 0 0 70371.12706 0 0 0 0 0 0 265.2251_139.8 - - - - - 265.2251 139.8 4 265.841_32 3369223.628 4011093.209 10185507.68 747451.5247 1567518.204 1924340.91 2261621.33 2557275.663 1599983.972 1892390.263 2917502.209 2288655.347 1927035.448 2643427.415 2442020.824 1697929.98 1537913.379 764415.9313 2356124.359 2356776.089 2640335.173 2695930.389 1824729.09 2003501.659 1940846.757 1907869.404 1956622.345 2615349.269 2398634.486 3258899.307 1944957.879 2634612.53 2792094.937 1850652.566 2911492.966 4733533.306 3165738.118 1752371.224 2279880.358 1070562.576 2052613.165 2955645.421 1602457.059 2384063.373 2742691.276 4013327.169 3450319.743 4265539.99 2091104.841 795138.1597 4736575.139 2530664.341 2863652.309 1920902.408 3554999.844 1898152.679 2762161.208 1341060.491 1537978.334 1664376.309 1392871.966 2305878.33 7525353.27 2476058.637 2249823.744 1125494.258 2938513.526 2203026.586 2114537.179 2339256.718 1891286.523 1428802.809 1556657.313 3151270.823 1534935.86 3256605.019 2971668.964 1317050.123 1561855.755 1032738.211 1748866.145 1231772.609 4627864.339 3953585.131 1546163.366 4908138.443 2718093.571 1191103.93 1382266.838 998392.1373 3444146.017 2972947.839 2190414.319 4678779.308 4228116.065 2021370.822 3671601.547 5130991.636 3561095.058 4161682.233 2374323.171 1115131.783 1810162.723 2011348.698 2901739.101 1982098.787 3347996.55 1648754.233 3480019.272 4360601.949 2569644.042 1201109.463 3522446.962 2871310.184 1010146.662 1798403.769 586876.2927 1761982.16 1726619.845 2016420.316 902397.925 800849.8006 2121169.557 2354236.746 3416589.203 3764150.352 918984.7409 4377859.782 3036189.93 4074192.401 2296126.381 991918.1369 4209988.416 1648130.47 4796722.857 1826797.581 740820.4991 1812181.289 2072584.178 2059828.936 1368867.024 2188451.283 3295528.405 5375916.226 5125329.727 4264077.531 1705109.125 3465605.527 2614475.878 921100.0206 3025371.679 1315827.446 2296175.805 2308458.483 2904226.342 1720958.4 2761932.01 3354922.009 2235110.062 773961.4863 1926694.303 9145830.753 2174598.389 1919790.968 1226898.672 3461440.39 1849357.723 1724738.333 2465255.376 1646309.538 2666160.897 2767427.636 2452579.381 1705174.627 3220871.717 2239730.714 3613055.651 3234849.355 2885441.609 2770752.354 962643.8237 2595340.044 2883519.642 2642224.73 2163015.209 1981280.376 2744906.689 3607961.756 3085337.997 1714902.095 1795366.283 265.841_32 - - - - - 265.841 32 4 265.9024_181.2 322364.3241 0 0 0 190027.1877 330216.5667 405890.5956 451509.0831 177560.7035 499026.3603 519031.3453 395753.8849 529079.7798 574504.7383 562178.7324 546820.7742 569851.5576 624311.8949 544137.6833 556678.8628 545079.0145 472339.7488 598025.4977 455852.8723 526181.3031 502086.5354 469846.0488 463025.9602 693927.9612 296213.4184 472768.3983 553743.0385 518038.8733 545863.5278 508260.5729 203807.8432 525959.3391 428061.958 337552.8384 221989.7949 291543.2614 254254.5787 312584.4322 244762.9641 264962.7513 260527.5027 0 0 0 0 0 0 0 334083.4035 238749.5271 332035.0999 337792.7059 461410.1357 491033.568 511629.8545 516886.9057 345001.97 196503.3868 531076.2376 329958.3612 215192.074 296756.0355 387120.6429 323683.0412 443961.8047 408751.3766 371490.1936 437912.9846 448073.1198 464806.6527 333997.6081 605631.2059 556579.285 442578.2928 464010.9617 563515.4746 541365.0659 518680.2745 446892.085 429791.8381 314950.051 426289.9154 504083.7822 463618.7542 532853.1827 540995.9006 413121.5487 494058.9586 349998.6935 0 0 0 0 0 0 0 311420.8033 187291.5183 331403.7227 169405.0295 355120.8518 373742.0068 383062.4257 265790.9402 330976.1974 453902.5524 691985.6528 505494.8836 604576.859 530747.2589 363856.7419 515665.7758 373377.1913 439486.1595 597078.6868 456826.1117 352939.2824 451436.729 497901.9601 445646.3696 566646.5718 408728.1365 0 349761.6796 383913.3567 455774.6923 454247.6853 345377.9427 342873.6695 447458.5461 383032.6728 423065.7988 327185.6862 461917.9661 370598.7343 430947.0959 424948.4667 0 0 0 0 0 0 177316.3481 586313.583 384824.7542 450394.8127 344615.2652 307884.1364 392528.3039 407388.3204 544833.7629 250915.9312 410507.1372 411189.6038 315067.236 349948.4919 358442.7041 468929.6066 378634.8377 513100.1761 385444.5226 628281.117 445331.7983 316651.8901 481865.4002 0 0 0 433824.7458 299646.8201 461207.1919 0 509168.2252 0 324772.4103 283404.1152 552893.5269 445176.4401 527791.2404 369295.5875 438752.3765 0 0 0 0 265.9024_181.2 - - - - - 265.9024 181.2 4 266.0157_31.1 2142201.209 1389409.431 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 0 0 0 0 1321065.434 0 2962730.388 2217028.89 1220617.899 1864113.231 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 1234270.715 1469137.32 2178235.774 3160572.517 1152505.209 619321.4978 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 675184.2001 182806.079 2901197.839 2772793.708 655360.7623 1799547.162 0 0 0 0 108154.9641 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 760175.9835 1001797.898 3179723.884 1734584.082 266.0157_31.1 C18550 Tiadinil M-H Unique NA 266.0157 31.1 3 266.0608_27.7 5048243.432 5105056.562 3393475.765 3235698.78 0 0 0 0 2480172.978 0 0 0 3159575.496 0 3021834.862 0 0 0 0 1768652.592 0 0 0 0 3532404.614 2190090.139 0 0 4691306.641 0 0 0 6779565.252 0 0 1293961.343 5081446.134 0 4847970.336 8963118.73 2891865.368 4676673.415 0 0 3435794.241 0 3386179.777 3368795.15 4306399.205 4369539.113 3570737.227 3746543.567 2009553.704 3560684.538 5126690.721 0 2214270 0 0 4449496.275 3558106.198 2038809.222 0 0 0 0 0 0 1957620.021 0 0 0 0 1812137.589 4062230.155 0 0 4179822.657 5324003.095 2179533.868 2146728.202 3330663.519 5844608.494 5022519.582 0 4103575.931 4173386.89 2852736.899 0 0 760967.6139 0 0 0 3765449.344 3788946.336 4293917.758 4684334.631 3234045.265 3188760.539 0 2797417.542 0 0 0 0 0 0 0 0 1942839.92 0 3326958.628 4336687.959 2232464.564 2253414.947 0 0 980438.581 4999932.127 2287184.08 3946584.554 3235519.639 0 3072531.81 0 0 0 7310351.346 0 0 6500468.487 6798708.136 2947543.949 0 0 0 0 4463852.057 0 2280569.847 0 3408195.984 3568475.866 4223674.806 5183080.65 3707162.514 4030042.357 4936910.664 1395442.228 0 0 0 0 0 0 0 0 0 2267732.883 929575.2296 0 3910868.502 0 0 0 0 321476.5696 2253176.953 0 0 0 572522.7489 0 0 4667874.892 0 0 0 0 6827621.044 1242513.526 3761731.378 0 0 6167220.954 0 4037342.537 4210119.819 5567959.013 4530626.017 266.0608_27.7 C07318 Sulfisoxazole M-H Unique InChIKey=NHUHCSRWZMLRLA-UHFFFAOYSA-N 266.0608 27.7 3 266.0865_20.7 0 0 0 0 502661.151 458317.1203 0 314434.8595 1734838.848 394644.889 490362.5652 2940774.195 472844.8861 390465.3728 328013.3779 357468.7167 1228906.487 912640.5863 269041.0405 272222.6098 457631.4 375537.0143 377448.4694 1670523.312 391768.0842 437619.4428 795546.1888 354401.4341 311034.1424 534631.5831 623798.7847 316996.2957 1807258.137 885183.8904 303819.5481 2904637.207 667735.939 307268.5719 269897.6017 390879.7112 258562.4019 2460954.973 342041.1885 342428.8207 833625.2654 402646.9227 0 0 0 0 0 0 353398.727 3066997.699 592758.7139 95789.40042 271635.3298 0 215341.8579 100601.391 661221.1084 514296.5189 812145.6758 800523.0057 787671.4841 742703.7244 782562.8244 966045.6006 1312981.798 1409426.129 616795.557 807846.14 697370.8334 0 1623572.706 100187.1519 902758.3057 212960.1277 1009669.828 1552714.427 1312489.564 865065.728 87523.39556 1346840.209 625624.8576 1161049.942 316660.2857 998009.3156 257291.2187 333137.1213 529734.5793 1152455.782 262783.4973 379398.4393 0 0 0 0 0 0 432281.8201 164164.7284 1693167.969 988560.0019 1491250.634 410470.5534 726230.4393 930603.6771 51333.17567 1821114.444 1365812.04 58800.31975 1489470.452 29449.91396 509204.4778 417789.1876 1097135.615 73997.72877 76741.93409 283481.3226 1200517.9 2112147.425 11037.91055 1893245.719 1682333.524 169996.8104 1252942.876 112225.1545 1168567.602 215305.5772 606949.8426 1475898.904 1937378.029 977745.2502 143407.7209 352709.2286 88044.50865 756623.9659 29408.26661 511799.5275 37232.15738 885095.0676 0 0 420697.3995 0 0 0 607855.5925 1865059.216 930677.3909 2045923.365 0 1310972.617 224638.2359 0 0 277164.3158 1972432.776 1845721.574 73035.26051 87136.67072 881373.0055 291647.3455 45292.733 1774859.958 0 937525.1827 230613.8562 903266.6445 0 922065.6769 638959.5399 314031.8925 225828.6609 2102345.026 399790.3741 1197236.478 808038.695 24414.55071 31929.28662 368411.9597 1069003.069 464762.1624 2030907.421 569115.1612 0 0 0 0 237662.0694 266.0865_20.7 C06469;C08507 Neuraminic acid;5-Amino-35-dideoxy-D-glycero-D-galacto-2-nonulosonic acid;Miserotoxin M-H;M-H Multiple InChIKey=CERZMXAJYMMUDR-YOQZMRDMSA-N;NA 266.0865 20.7 3;3 266.1498_172.3 944778.3228 338445.0044 1390932.627 1392692.113 1400724.931 1626310.293 1834857.583 1290302.275 1133094.789 826751.8936 1257812.377 553647.6207 4196172.593 1157074.53 1102996.571 925027.9544 1237476.552 1350513.667 1417247.341 1019445.733 619406.3644 906408.6178 1267285.624 4148007.156 1409900.62 1664697.759 1229945.376 1034589.406 1391771.397 1104548.234 1064932.525 6194534.546 1967097.622 569163.0076 2886617.668 961304.7835 1921505.828 1445654.931 694170.987 1055406.621 682885.2848 964775.7734 1040033.625 692392.1826 1555056.231 2155387.292 1043791.268 1339235.754 1371936.902 1808146.132 2874087.759 3131900.6 1970587.527 1223528.146 909567.8393 2304738.727 879455.2394 554338.0483 509463.7507 799066.6153 673206.7065 1668675.923 1820008.505 4439979.119 764313.6306 538031.6921 2677825.027 3771102.623 550156.8491 523351.0271 721937.1566 475632.7998 2224313.478 1324022.968 704867.1695 1864528.913 771397.8172 1651566.106 320136.4158 1028631.525 1635317.892 3214540.287 1628801.851 1745750.902 552970.5632 814319.5456 635018.7566 321534.1166 1420801.27 885996.9185 394132.3787 2122973.993 1116927.482 1631339.046 2531076.519 2681616.628 1714931.898 2086569.892 2036049.44 2237156.278 1191959.915 1248700.439 1501800.641 642429.4176 1061810.107 727862.0722 755071.3001 1046557.755 817395.0298 1807302.864 752892.8385 928992.949 1125621.11 1027869.752 854268.722 1316994.177 1376932.152 1182529.593 1083724.281 1598270.46 1515906.008 866507.5049 1133599.437 923062.9008 915405.1933 893147.9226 1655256.053 1532392.76 1674272.48 1285950.633 1377813.776 1616668.438 7976839.801 1063429.437 1351755.905 1503103.722 2217795.194 1314416.113 1094548.219 1437364.947 732460.6303 1041463.127 2089866.93 1863990.941 1853496.988 1873131.604 1940259.334 1496381.82 1282949.368 1272087.45 1208385.318 1176580.952 994550.8783 1960435.654 1043380.369 1112302.241 981387.2198 1610363.285 1585155.553 1287348.039 1120627.697 987229.9344 1958417.472 2462305.97 2268231.822 2098145.707 1523955.086 1319132.26 1525051.473 670420.3215 711524.7432 506609.7373 576999.4608 7502187.831 795801.8257 986872.8152 487820.3829 1634455.708 970231.9754 552894.219 522132.8245 711068.1189 1239282.54 2003975.811 2321136.439 914265.595 959425.9142 1451415.017 1446818.251 1546250.619 1205640.079 266.1498_172.3 C01833;C08799;C08863;C08864;C08876 Leu-Gly-Pro;Cucurbitacin H;Divaricoside;Divaside;Sarmentogenin 3-O-alpha-L-oleandroside;Divostroside;Sarmentogenin 3-O-alpha-L-diginoside;Neriifolin;Digitoxigenin 3-(alpha-L-thevetoside) M-H2O-H;M-2H;M-2H;M-2H;M-2H Multiple NA;NA;NA;NA;NA 266.1498 172.3 4;4;4;4;4 266.1592_80.1 0 0 0 0 0 0 0 306375.3241 144486.8904 0 112223.8067 0 0 0 0 0 0 0 0 82980.0646 139920.7721 0 0 118386.8256 0 0 98731.29932 102406.993 126989.8441 0 431954.7712 0 0 1068295.651 0 0 166970.5097 0 93421.84242 111721.8403 0 521060.2616 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120669.3799 162940.8382 778365.8393 522739.0237 129081.3136 246447.4701 0 143818.8048 107965.1222 0 328363.9858 460319.6672 0 0 276714.3845 129262.6244 229428.2247 106771.493 0 0 344756.9797 0 124327.3767 0 0 279525.7434 0 261590.566 232758.5075 308125.9533 0 0 0 0 0 0 0 0 0 0 0 0 105088.9967 0 262486.9001 0 243898.8901 0 0 200589.0902 121491.6702 0 79861.2152 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145268.6577 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 404377.4026 70767.80635 0 143815.5606 0 0 1177245.252 132493.5374 131969.2539 0 53567.39242 89898.26505 0 175250.0999 0 0 0 0 0 0 266.1592_80.1 C11696;C14439 Practolol;Tributyl phosphate;TBP M_[-0];M_[-0] Multiple InChIKey=DURULFYMVIFBIR-UHFFFAOYSA-N;NA 266.1592 80.1 2;2 266.1826_210.3 699494.2671 836078.0349 0 339625.0079 185463.9945 154884.3372 167896.1497 190720.3 147224.6121 230382.5778 233894.2311 231396.8032 191583.4025 164888.239 149866.4226 136857.4481 161303.8622 230526.2509 201008.7099 198977.7759 185398.0114 195805.6167 170263.0303 224858.4374 180904.7695 173227.6618 175235.8918 209474.7778 172671.4164 276727.2492 187782.2746 240596.8453 174331.9932 231781.3503 230031.0222 262624.9404 202436.9265 202942.0881 215298.6805 203034.3226 212180.0883 186371.0859 233861.5943 210259.1263 133475.6326 175209.9952 779737.6209 454952.4355 194824.7377 896705.3145 560303.2766 479637.3045 115347.4231 111033.5073 161819.7959 145038.6385 137582.8944 342479.3002 183179.6416 205998.4465 212061.9457 126765.9987 113629.5289 193990.2829 239622.889 208646.1717 175449.1179 228609.186 179042.5188 176997.3074 293873.3195 162217.1632 104004.735 96461.84531 292631.182 177188.6942 141833.8486 154208.941 132133.584 156306.273 107521.4144 177625.6731 225384.7987 204357.6907 175734.7386 189708.4734 205909.216 230498.4526 165145.5056 231987.4332 168983.6647 200010.4178 129043.0424 96613.20346 700048.1293 586298.1008 413941.6126 210885.8006 890846.0635 94994.76209 153480.1062 159700.328 202827.775 217541.0012 191387.8068 214695.7644 218433.7516 212828.6902 221092.8088 181474.9431 158603.6438 159634.3494 177557.734 184151.5147 168703.167 151125.0303 201617.3678 195962.4025 207968.827 215879.3004 138413.7146 136390.6909 225491.0618 217798.1978 239504.675 218210.624 227208.1847 230931.7765 222684.9323 174351.1744 210180.4294 196514.2235 248579.4906 292616.2426 248480.8826 220925.3432 313027.3801 213813.5706 264482.2509 221267.952 161808.524 144355.6267 457190.1257 840856.243 450997.0151 376723.2024 126943.8267 397145.7994 115972.7961 119703.0205 184510.9872 182587.3808 360356.3632 175297.5596 308600.2513 414752.5787 253915.2637 180824.229 163388.7709 141196.086 210662.7871 0 160435.3876 146836.9695 234246.3875 215346.9539 267331.0316 305484.1013 107779.8972 165579.1853 119586.4943 147811.7201 135347.1201 263103.259 175088.5523 206104.3947 179851.7904 184306.1416 191599.662 227804.1554 243544.4353 265171.1359 258942.0728 164206.3036 227177.5961 128262.1445 151428.6551 702192.3311 436142.7589 295166.4496 396612.6459 266.1826_210.3 - - - - - 266.1826 210.3 4 266.2191_222.2 964898.7289 913765.2492 1242243.074 1198636.679 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 0 0 0 1836010.018 0 0 0 0 0 0 0 0 0 829785.0635 825201.8705 715629.9884 705293.6808 934861.9321 867184.782 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330614.4293 1986129.421 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 756267.1118 813401.402 653191.508 520194.5951 745957.2203 736571.7436 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 808039.7429 805973.8655 633923.7892 396404.7413 459239.8558 550642.5129 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 812819.8587 882837.2502 581690.7777 911643.448 266.2191_222.2 C18862 Hydroprene M_[-0] Unique NA 266.2191 222.2 2 266.7227_29.5 3298741.634 710237.151 0 0 0 2076325.021 4046380.632 2357305.216 3490607.769 3833823.719 4065903.48 3274011.001 3954181.533 4326331.079 4103179.129 3680026.966 2811084.374 3770840.189 3107229.446 2832564.522 2982439.196 3998962.662 1581158.386 3452639.493 2728473.931 1250797.934 3553810.958 2955103.035 3417746.754 1880031.903 3800902.613 4119114.526 3973718.089 4016345.003 4596072.839 2267750.436 2788539.581 3461821.235 3216972.594 3744370.512 3411330.221 3635819.131 3925306.824 3518808.857 652141.7323 1809405.488 378544.8806 0 0 0 0 1782092.896 1409874.036 2188163.756 3339428.193 2667413.848 4289073.081 4345475.389 2913437.314 1504200.711 1790604.405 4489389.487 4215027.115 3904237.217 1362799.265 1320595.65 3566753.317 2999050.333 4046303.588 3290210.587 1697268.863 2650867.129 2228984.111 1974805.43 3131132.692 4089739.02 4360054.716 3896363.928 2940195.206 3152982.582 4617848.396 4407628.772 3302052.803 3567563.598 3419315.153 4379413.251 4476940.15 4264878.546 4195532.011 3422659.044 3282900.134 3104256.148 1779180.682 913182.0959 0 0 0 0 1544552.23 0 1445400.34 1274621.938 3577010.473 2385565.964 4268648.907 3245724.731 3407304.966 4573094.749 4575919.948 2126796.372 4288031.482 1453054.577 4080471.201 3082268.11 1315044.308 4050932.879 3451840.885 3076835.19 3412093.542 3944258.081 3773903.847 1210005.489 3425812.231 3318227.057 4009961.586 3152250.044 3023935.614 2439861.112 3597239.36 2980392.341 4072746.157 3781133.242 4145880.689 3802217.545 4315114.149 3018277.123 2836028.323 3255516.665 4101816.141 3340976.336 930709.2833 894148.2553 0 0 0 0 4334025.764 0 2990131.86 2178908.393 5097736.376 2562024.764 3030590.142 2019593.877 2767739.793 3232734.763 4918967.838 2419788.574 1708442.178 4006822.191 3974296.74 4261750.973 4334180.647 3965278.32 3849074.458 2063478.595 3214088.598 2160058.416 1768955.709 4991526.346 2120158.769 2607989.14 2829698.313 1673151.711 2851754.723 4040231.532 3295817.946 1886595.055 4595072.604 1889708.205 2891561.088 3528116.547 2748357.934 2523197.331 4869965.642 1554058.224 1510079.872 0 0 0 2433076.84 266.7227_29.5 - - - - - 266.7227 29.5 4 266.8024_26.4 192163334.4 142622793.3 173143180.1 167968275.2 200612619.2 194336651.8 402794618.4 527212928.4 217697851.1 288304969.6 292746271.3 324418735.7 394816771.1 389904349.2 388386385.7 460025818 456356391.2 449315645.7 455367810.8 442904288.8 483059191.4 382828664.1 406384170.8 391311930.1 234486077 248270248.1 441737770 461811489.7 446690119.8 249286931.5 427023700.3 349912078.6 336785120.8 368088083.1 445306860.5 219648230.4 472014814.1 243797049.8 470532635.6 324676480.1 283905497.2 296127281.6 354962480.9 335812752.4 245491419.7 182784614.3 182566979.4 167241797.1 152831308.6 35214474.33 58583960.03 61201340.37 173012856.8 224715892 408239299.6 354251504.8 420405946.1 419091179.2 435792347.7 408349456.5 407374240 408928564.9 267378205.8 386758068.9 396482485.7 362179855.9 397435500.4 365953949.9 400732838.7 400672547.4 417812311.2 388360394.7 334157433.2 233256302.5 425379270.6 359874538.3 414987608.3 315326860.8 366360907 381958153.5 438359396.1 412216272.6 383358554.7 427797501.5 420582781.2 406146534.6 435285733.1 374162205 412456889.8 386431861.3 392996126.8 401253457.4 332218413.7 319235586.5 48188160.41 48110893.81 35931760.4 12091205.61 39926310.97 43625088.97 258529700.6 246591603.9 374878939.2 384147625.1 371859287.4 389210594.9 412292596.2 478451554.5 480980071.4 155003162.9 392913594.7 370344656 307890908.4 380543696.2 360836650.4 410889815.3 413637206.8 427701816 402481932.1 378881574.8 324938478.2 307218164.1 406140890.3 381696087.6 416265218.2 330599908.2 406810134.7 405863740.7 346421970.5 365411437.5 426793481.5 407837775.3 388396391.1 424548454.7 453569822.1 376736618.3 443821970.3 439938489.6 392270393.3 421044535 294362194.5 317296065.2 67688658.67 57781670.57 36076563.81 92782427.13 94804011.99 129960408.8 323887031.9 239358282 418361617.6 291427221.6 282873246.9 401341613.6 405434844.1 431882966.5 412242106.3 249176006.1 370229807.7 425808134.5 326176491.6 434268564.4 208922666.1 249322161.6 162803917.4 436527167.1 422019489.9 299195278.7 284783396.2 457623187.4 419697443 354806873.3 314606269.9 386020339.5 345120626.9 403485105.7 457561396.9 379164730.3 531895140 438231348.5 354490364.7 472276522.7 452735448.8 319881402.3 391748437.7 368662182.5 361485261.7 87309634.56 87740672.32 66744547.14 402500460 266.8024_26.4 - - - - - 266.8024 26.4 4 266.8627_29.2 0 0 0 0 2138188.561 1657846.378 1445899.857 1324994.686 2202172.639 2370513.658 1441987.401 1943684.981 2221707.549 2115679.918 716340.3694 1368600.927 1919384.331 3717256.231 940925.624 1070994.627 1688138.877 2181329.139 1377174.82 1047887.169 1977010.391 1366842.948 1120649.308 3288564.163 1829227.705 1553729.111 2058528.767 1778600.273 2196764.81 1213498.938 1568285.238 1269361.471 1319103.44 1746004.981 1033875.858 1482378.756 1072183.75 1737272.784 1552178.258 1683707.867 2176838.58 1730835.614 0 0 0 0 0 0 2515508.703 1048804.976 1450608.414 1642557.971 1047932.24 1485235.688 1096258.164 1574910.099 742013.6353 1966189.941 1324462.152 1257408.02 2106761.796 1019992.213 1402423.705 1267088.268 1210187.901 1498129.284 1307539.974 2085098.6 2268974.71 2614098.891 2176873.558 1476105.543 1514104.937 3189340.973 1167459.193 2338002.04 2006594.321 1206982.44 2130782.907 1755513.449 1797112.435 1617329.279 1360495.217 1365536.223 1390387.324 1491643.302 1965397.863 3233550.025 1326826.936 1414146.359 0 0 0 0 0 0 1617549.822 859582.4903 3449031.646 1147721.592 1655007.28 1340254.111 1504087.551 1454426.077 1374860.548 1487764.578 1115556.238 1848291.116 2880578.27 1220589.27 1169117.359 832852.2977 942271.5145 1562174.241 1854840.662 1576772.996 730617.6442 1990963.489 2678189.078 1196385.506 2217701.077 1503684.609 911681.1996 1614948.192 3577045.277 1525986.994 3043665.989 2791931.87 2092140.246 1284922.077 2051979.724 1609416.143 1516197.128 1138529.492 1541103.591 1321057.033 1658347.635 1430533.263 0 0 0 0 0 0 0 596256.8184 1937899.641 494958.1896 1675796.485 1120846.635 1225797.663 3468353.816 1460812.83 1668220.422 1068578.281 2894466.509 3051341.525 2034457.439 2444559.233 1665202.323 1610676.805 1780412.369 949841.7971 1438443.18 882968.5701 2220213.129 984432.297 1929566.017 627041.9675 1959518.929 2384973.26 2520760.271 1888567.737 2367276.287 1608451.357 1425597.477 2131856.472 1533101.001 1670664.502 576974.5447 1337427.512 1816779.359 1717820.443 0 0 1505047.616 0 266.8627_29.2 - - - - - 266.8627 29.2 4 266.8789_166.2 242724.8885 23014.94714 183023.0016 84633.64391 0 336338.9014 451141.6761 662026.5079 867335.2557 434128.077 1276351.67 461912.1898 993809.9591 1224358.524 688176.9737 473873.9335 417296.1708 647613.9958 846754.1225 741007.8924 1120857.144 1610857.138 839174.2544 975983.21 900840.6083 1340711.645 938230.2163 1001685.302 1247830.46 42076.01614 707215.207 1066805.011 1117074.954 840076.3643 1102935.676 240865.2671 773967.5706 1047705.022 815213.8328 908443.7093 889091.336 1117678.015 1228871.258 437399.3426 910304.1249 893494.8558 146257.7021 140590.6724 111741.5218 0 0 0 0 0 330267.2369 471446.6835 507641.5458 801925.727 898541.784 939123.4504 791153.5531 927825.4167 1163975.247 381070.8629 765092.1786 688150.1382 782665.4896 788152.9711 1049216.529 800156.7902 831463.3431 924120.5404 546167.985 491107.7772 945784.1759 1258552.479 1220744.251 996053.9896 1225530.669 1136709.067 1187215.965 1353884.951 1108893.667 1227271.772 981094.8183 1127705.085 858642.0454 829961.3124 848574.6628 1173791.132 645309.9585 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266.8871_42.5 998112.3764 2467988.628 1785900.054 2322898.006 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 0 0 0 0 0 0 0 0 0 2316765.343 2617091.929 2667298.078 1472817.252 3182672.832 2261452.174 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 0 0 0 0 0 0 0 0 0 0 0 0 2804321.542 2435612.916 1599405.709 1603467.262 2256052.073 2164235.048 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 2881987.013 1699905.958 1624797.554 1797571.071 2461852.198 1573025.935 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 0 0 0 0 0 0 0 0 0 0 0 0 2458729.765 3148914.278 1874825.144 1457474.497 266.8871_42.5 - - - - - 266.8871 42.5 4 266.8929_26.3 2545359.717 3930962.79 663982.3049 966008.7113 2621209.184 2279171.122 0 2337715.154 2360676.535 1778955.565 5151598.092 4762185.699 2511733.428 2464920.01 4672897.871 6612525.774 7610354.413 4208588.313 4783356.17 3641444.687 5624198.928 3194635.676 3441586.465 2661296.878 2638243.03 4352348.683 3242178.95 3677061.942 3781183.581 4049369.539 4166331.987 2329194.742 4550150.661 3852729.806 3837492.393 1518955.333 2227346.124 2554726.588 3045365.913 2573448.408 3035156.073 4097679.306 6580438.579 3618152.109 2905958.507 2520033.429 870789.2782 1498413.236 4722156.742 3952848.849 3721991.047 1988840.805 3207189.161 2355276.323 4220887.569 5078903.076 5577979.183 4122785.098 4055383.294 4868591.816 4807086.412 2325888.516 4633363.948 3154999.734 3130797.195 0 3343525.507 3158171.681 0 3339087.93 1780095.105 1881170.192 1846092.788 1814976.914 2865581.393 3170587.557 4682744.599 2594718.688 2938331.504 2222427.597 1807831.695 4083740.558 5185099.122 3960037.564 4787394.031 4353812.077 4752732.633 1726754.79 3564253.999 4484609.324 4050594.553 3557246.47 3935390.2 3253667.109 0 3703502.122 3613704.83 3062494.899 2080489.045 2484555.825 2631236.902 2604485.739 3274799.438 2561911.708 1638433.008 2624477.823 2958990.434 3307199.279 3458966.644 2489217.755 6518751.021 3925034.07 2750328.953 5389999.842 2590182.817 2181601.085 1939540.695 4085278.485 2829975.463 3320411.894 1698977.369 2221479.2 2800669.934 1525127.664 9624482.882 5992831.879 3133724.94 4482574.304 3958538.299 7858189.102 2935381.548 3641447.564 3071199.457 2928445.42 4607608.842 2098403.342 2575064.036 3500891.156 3812995.788 3233149.667 2926655.868 3057925.528 0 0 3897835.519 2582486.153 1479721.11 0 1447713.099 0 4394259.588 2100608.979 3272720.858 2265998.699 2319128.78 2903813.459 2904954.062 2369469.9 6864317.467 4226940.816 3054900.225 4249695.991 3327802.611 1625729.312 1694752.611 3212116.363 5354968.099 2969739.17 0 2883582.486 8259696.291 1596820.088 3130696.2 6562030.834 4996645.897 3475080.625 4133823.298 1885584.676 4491092.978 5492622.957 3241898.861 4497911.236 3048831.173 3014990.759 3476662.321 3217365.264 2946361.941 1770135.597 1622550.84 3319144.581 3188656.537 266.8929_26.3 C18460 Echlomezole;Etridiazole M+Na-2H Unique NA 266.8929 26.3 4 266.931_31.9 0 3077760.306 538527.8802 477171.109 701117.6771 1634923.651 0 0 0 0 1664617.988 0 0 0 928868.3473 1180199.569 466678.9678 0 751623.7268 0 1011682.77 0 0 0 3649736.418 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 992149.3395 1136536.361 1452781.266 2627926.418 3464533.841 833258.8031 862303.6774 0 0 0 0 0 0 0 0 0 0 0 3121986.174 0 0 0 0 0 0 0 0 0 0 0 1382452.098 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 672952.3355 0 0 1282697.169 1227910.165 2516556.255 3231599.029 1255439.908 680218.0697 0 0 0 0 0 0 0 0 0 1008686.805 0 0 0 0 0 0 0 0 0 0 0 0 0 0 843801.6525 1182089.467 0 948120.6158 1405056.923 980757.9416 0 0 0 0 0 0 0 0 0 0 0 0 2191937.585 1904418.985 3404054.166 2637576.36 1867911.876 0 0 0 0 0 0 0 0 0 0 0 545091.8073 0 0 0 0 1695729.791 0 0 0 2221229.994 0 0 1018598.755 0 0 665214.9523 0 0 0 0 0 0 0 0 0 1049768.035 0 0 0 1622108.591 947154.9062 1512169.646 2431428.744 266.931_31.9 C19071 Disul M-H2O-H Unique NA 266.931 31.9 4 266.9437_145.8 641114.5402 266595.2158 0 499084.5601 518221.3925 601674.0765 758199.7227 638719.8991 524650.0185 527672.4472 589630.9964 348798.8317 510570.3469 431925.8469 659187.7591 452306.015 498109.4131 627333.2692 485650.0287 552498.5663 449019.5808 210030.4965 508163.931 571976.4059 359817.6512 296577.8078 297463.0938 443312.4768 393878.5388 288256.0582 362462.3538 458965.6457 447885.163 500662.0857 494663.3982 452583.6545 527669.8133 195133.0897 359253.386 0 355071.1304 49618.67131 187298.4488 0 0 162861.5208 168432.5938 130804.3788 358491.7364 477194.7152 345019.1948 163589.8064 539217.3203 575407.3624 493356.6316 580908.8554 554077.6356 0 570136.4075 400452.167 449435.5369 684476.4757 531811.0702 450677.8811 0 408778.1787 434506.5725 308625.9376 297660.5208 304633.7007 66275.57478 247705.4755 434987.4579 270515.0861 352576.7461 518111.3008 512200.3038 534851.4409 266005.4193 387699.9945 277876.7655 265493.1124 351121.1115 501830.1877 306577.0516 449264.4264 564026.6355 515503.6587 572689.4035 480638.7837 600974.8918 561280.6705 343532.4802 321218.0995 219986.5986 123396.9397 426041.8964 437144.2859 353401.317 296993.5069 403059.5723 575972.8623 367086.7186 479671.6594 515302.1932 478876.2194 321276.3686 606927.4328 182353.6374 468898.3316 51651.79796 345242.8028 150024.2385 467763.2618 387981.0158 349275.4869 351347.0608 548153.1425 416931.6021 520340.4843 614121.7009 555583.6383 329535.0904 431572.3388 499798.595 521503.2962 499532.9439 116157.426 541572.3938 264904.5391 484861.607 256369.91 558703.6933 627869.9844 514316.2578 511947.9281 555648.5378 532793.1304 447519.1371 510379.9143 391986.6305 383427.4539 366244.033 0 449020.7381 458310.6573 30757.15837 0 242256.6045 361897.5357 515374.9182 295477.5488 339846.3197 522315.1709 639130.9441 339619.9842 623347.1153 497423.8834 510074.8082 347893.3353 587887.5402 505905.8491 438560.5186 494032.7113 360242.4794 559421.0295 605163.0777 714569.4346 704716.8234 187418.1511 226022.7366 303943.5482 220474.7102 351421.3614 355588.0396 470712.7885 462154.5003 404533.8752 349105.8969 458831.7552 360910.2568 0 376132.2824 459294.2516 533452.9817 328377.603 303862.4885 347539.2694 390805.1374 264367.1239 489587.7633 266.9437_145.8 - - - - - 266.9437 145.8 4 266.9444_19.2 459608.0007 320038.1409 93213.05878 118011.426 93520.04584 114845.2009 74787.32751 192544.5518 172682.9796 87975.55577 93536.71379 2057301.347 376501.6131 75835.12494 73788.39228 144728.7763 152799.7162 167751.0937 150315.9637 101908.8185 94383.81086 205939.5311 66969.1467 102793.5897 71787.09691 65578.40053 126888.1356 87280.52518 92225.31163 87895.86928 113771.6024 82218.49228 114330.5494 1313615.192 115014.392 154991.2089 65730.12453 90127.89015 80859.48371 0 135865.3096 0 0 61261.63039 0 86236.15267 88761.46092 130724.5035 100561.2263 1014690.896 1044403.456 618637.6781 163804.418 70477.22013 115284.3065 45145.05456 106838.3937 0 249004.2939 115111.5429 81102.18409 72926.56273 290710.9232 0 0 288451.0633 511376.9997 109603.5408 0 39665.38196 127526.8397 0 0 251259.0452 391321.5946 161115.8999 0 172821.101 31694.56911 342667.7307 0 34389.12461 667764.32 179864.4704 0 612247.2811 59370.18988 0 58080.03559 0 51819.67568 69074.21217 23825.46388 128807.2412 396652.1889 283166.9108 467947.8427 621864.6807 365691.3918 337289.1985 96433.70377 119537.9833 208547.0142 171794.3873 315358.4113 0 81461.87786 0 35416.90378 277844.2542 0 0 253392.8983 81140.30737 294743.5033 33815.45075 48330.91855 0 125845.4044 57964.43441 0 129141.9019 135278.9386 0 78740.92758 1505415.59 0 27699.61205 272753.5215 297141.6832 49259.23335 104947.3224 143536.9807 580956.8351 91916.51835 182511.8037 78164.98044 64403.84341 1461101.257 52315.35287 32865.13797 314100.1268 234253.4549 222242.5573 355286.3468 159102.2187 117094.8055 91488.98028 54139.72161 67104.90366 57801.7944 112429.6703 156538.7805 60160.5079 264832.7193 234792.3756 135730.216 73919.07771 158016.1495 94195.8401 72063.48196 106644.1968 732439.4217 166595.6779 76593.57249 1732135.033 72772.21293 80742.13629 58539.84428 1127044.804 960317.1145 0 130466.264 60366.6288 231336.0429 83469.17667 35855.75737 75056.29645 55653.64405 64951.80336 211508.8373 0 169756.4099 153780.2635 0 122792.0683 72631.96441 119842.9149 146909.7362 159373.4505 237733.9137 266.9444_19.2 - - - - - 266.9444 19.2 4 266.9614_39.7 1825803.503 385000.7493 0 442889.5937 1679647.04 1551473.501 493458.3263 635804.2753 832836.319 1357406.838 1353812.182 960248.3002 743250.0672 945317.5467 548205.9884 933183.0488 653814.6436 557819.1832 903824.2199 886931.7111 831261.0299 1500275.988 252671.0277 865506.4445 1311005.908 1245699.779 620431.4222 586853.6078 1310460.701 940186.4215 750499.9575 1030635.608 938146.7794 1233545.5 1151968.225 724256.1014 887989.2391 1160541.941 636134.3665 981035.3905 1044837.689 1138429.541 1823085.876 1487339.133 1487357.801 1530049.47 0 819690.1596 255819.1332 0 0 973404.1507 585457.7631 576113.874 1484490.259 782689.2521 1313934.548 0 1015830.272 1078349.5 916286.4534 1087163.76 2019650.013 1344480.239 809560.3366 767979.0759 684490.5537 753309.5275 0 908767.8754 714557.0339 885968.375 367368.5835 485560.5317 752409.8435 959809.524 1453049.778 504441.1692 799934.2562 1273407.65 640159.334 751706.4452 850553.7189 1000173.421 823456.9791 1146097.468 830248.6634 1294739.657 804047.6917 865524.7936 910813.4573 776025.325 954790.7752 971981.2011 0 0 0 0 0 0 487258.146 429289.8405 1071028.176 651520.4814 968189.6567 730465.0287 723817.1172 865296.1237 696079.7468 1025654.067 555584.6121 1183189.558 1375099.168 1597596.108 850311.6131 674306.2021 756338.3049 973385.6797 1419419.841 1169288.582 440917.5066 368615.8877 848258.5582 1099240.34 815669.9984 1038559.809 654372.0352 1186710.846 1445361.486 851566.9665 1108350.323 1060159.941 840804.9721 820012.3093 1549870.753 635624.255 751513.0278 909564.7723 1556457.671 988982.5189 968278.9546 546300.4186 0 0 0 0 0 0 327446.2869 414292.5612 1159138.306 399647.7251 623778.971 592253.9471 895048.8235 759143.3894 864354.2042 605712.2892 795784.9479 733918.2177 1951531.683 1421566.273 1773247.381 1024512.887 1113439.937 889451.6213 773728.2302 396022.6014 512375.2366 1059205.307 803201.4173 960053.6573 1243625.356 1122618.502 1515172.598 1816948.614 816740.5765 985914.0726 1644984.457 832129.0006 1238970.431 531103.9835 965313.4745 865450.7053 826512.7411 706042.6684 756998.0305 0 0 0 961341.7902 266.9614_39.7 - - - - - 266.9614 39.7 4 266.9872_48.4 0 0 0 0 1734123.037 1751668.758 0 774432.0158 0 0 785556.6773 1192543.052 0 0 0 0 0 0 0 0 480484.9738 471166.2457 451658.3574 270725.2255 1691853.781 1679971.915 296604.3346 1160055.963 453895.5869 88739.22037 295765.3736 0 692958.158 394312.5534 0 2211399.027 377893.8472 1407395.925 320565.8505 661073.3825 931256.0214 1037625.217 0 0 1358306.568 1144033.834 0 0 0 0 0 0 570596.2377 542926.3909 0 0 0 0 0 0 0 0 0 723211.2819 0 0 0 0 2122347.189 0 0 800619.5284 0 312552.1378 0 0 77625.71685 864860.4557 252784.3943 519823.2865 1383599.797 991599.0169 662398.6437 216972.126 418919.1305 2372382.858 224717.7461 857308.5348 514803.5605 1664671.543 934741.6989 1338544.5 1213087.551 1144659.522 0 0 0 0 0 0 0 0 1045415.807 1333099.732 1629155.508 410060.4842 2341898.558 1056127.834 976916.6839 426873.1812 2611007.916 536188.8002 246871.1372 0 0 0 687568.8484 0 0 757295.9902 0 0 0 0 757242.6856 0 0 0 0 480771.6505 0 0 626288.989 0 0 816663.117 558650.3847 0 0 0 914898.2027 693868.8576 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1185262.348 0 0 0 0 417801.7682 0 0 981564.9759 1030252.091 0 0 330952.1967 753401.7179 1265955.656 970716.2356 0 386519.6546 1139983.506 0 1337729.718 1348395.684 875385.374 936249.4516 1159235.068 1160506.512 0 0 0 0 266.9872_48.4 C19030 Fenson M-H Unique NA 266.9872 48.4 2 266.9989_24.9 8184580.033 2738204.597 5329880.766 3133081.984 4576133.7 1894100.91 5999957.438 2911239.695 1814122.481 4824466.222 773215.2577 5842063.492 6558702.197 8034812.652 1684616.872 6221215.792 7495495.728 2215934.478 4392069.257 3553016.276 1416001.729 5972802.752 2871466.153 5954957.956 2653268.201 2347491.498 4694324.737 675138.6169 7697723.444 2598005.194 4666292.621 1371447.972 4830426.709 1001936.262 5147315.611 3392818.223 3673090.858 4341654.223 4595422.787 4592403.003 5920565.998 3042763.825 8762249.751 3698906.933 2314247.641 3292790.819 3323836.248 3697439.637 3959726.93 7278211.562 10440511.14 10286765.11 3367593.135 2422347.45 4817580.005 5001524.682 2450721.36 0 1688017.017 2709584.572 3339782.837 5139341.826 3124495.976 1942873.69 1434977.693 4023980.12 4216937.665 4027955.878 2523628.929 4570566.804 4648375.428 4111392.311 3035734.625 2191780.885 4923044.403 3494164.51 4855909.931 3607464.684 4173430.265 2703530.745 5761999.51 2123172.281 3816107.019 1274342.728 4294631.473 2427385.483 5024749.437 3335072.937 4535974.078 2682057.466 4557472.29 1271064.79 2843567.553 1742101.3 8921740.52 9811184.613 6967090.034 6168980.522 7536408.636 7423283.152 2327611.738 1254072.36 0 3144200.747 1901889.404 4400647.484 2142391.132 4038494.377 4657649.721 471243.8843 2684378.263 1385283.932 931174.1082 3249138.045 4647251.832 4974373.845 5124158.525 4551858.518 4768552.915 5364144.82 0 2079933.43 5095954.478 7086075.598 5018058.787 2645534.533 4774190.063 5107097.581 5283044.028 6273118.452 5599982.104 4753200.163 5590350.022 4693046.557 5318553.37 4700032.257 5391892.739 4652667.018 7502964.837 5073116.039 0 598268.498 7035650.182 7394544.414 6609392.011 5195331.003 4017735.413 3726014.478 1251392.28 1962203.67 4214565.013 3512246.493 1516219.128 3314444.789 4384494.493 4917374.26 2917111.62 1349002.673 5556157.923 4585198.033 4368722.753 4995082.6 5171242.839 5617760.334 7744938.262 5031467.902 4773187.905 817217.4658 1161735.469 4178744.032 3636062.085 7909484.822 9224458.717 2678769.87 4401679.599 11693942 3927239.209 6232852.757 2556207.789 3773558.925 3181038.147 2929136.399 3927114.642 2764236.647 4104640.894 556954.9549 961928.0268 3568628.555 4671165.793 6760592.103 5582946.746 266.9989_24.9 C14292 Dichlorophen;22-Methylenebis(4-chlorophenol) M-H Unique NA 266.9989 24.9 3 267.0452_32.1 0 0 0 0 0 259191.3795 0 0 0 48490.62872 23937.27629 104579.9429 0 0 0 0 0 0 8977.275039 0 64200.46805 0 8101.776245 0 176614.2882 0 0 0 0 8929.761537 0 0 0 340380.9515 0 0 0 0 0 0 0 0 0 80681.90165 0 0 449666.2575 104507.1722 713912.5996 0 0 87775.47208 0 828548.3449 0 0 0 0 763158.384 0 0 0 0 0 83649.09499 0 0 0 21338.92088 0 0 0 0 249905.355 84219.39272 0 0 20583.29878 273359.483 0 0 0 16823.98931 0 0 0 0 0 0 10441.48936 0 12183.71757 0 397415.8005 0 299119.8699 0 0 0 88608.5155 0 160035.8258 19142.20917 17290.12588 327170.5307 25325.61724 0 20389.17773 45904.27247 188868.9663 23558.53816 406934.7371 21209.97264 185711.42 21880.92961 0 15251.32147 0 0 15896.34495 111033.6351 16818.71269 19154.74369 28182.19098 787711.8242 53638.79129 16849.6888 39892.02542 20601.83234 0 74473.03545 39422.34113 26961.29998 16776.93096 422882.6798 26804.69052 241446.6646 18232.80818 17991.19451 26568.26356 15936.39778 21888.99781 52648.27611 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250847.7115 0 0 0 694955.7145 0 196039.5247 0 0 46570.45056 0 0 119789.8571 0 27900.53692 93338.34844 1303883.112 0 0 0 66386.50299 0 0 0 0 88814.53701 199277.5933 267.0452_32.1 C01817;C20788 L-Homocystine;Homocystine;Homocystine;44-Dithiobis(2-aminobutyric acid) M-H;M-H Multiple InChIKey=ZTVZLYBCZNMWCF-UHFFFAOYSA-N;NA 267.0452 32.1 3;3 267.0462_189.8 0 0 0 0 170518.7203 230538.2612 187234.915 220784.4113 0 246492.1135 180596.5658 219402.5508 236307.4942 307138.0611 235110.7084 304588.8064 221555.709 244314.3859 171525.3797 312883.4134 205019.3077 241405.774 106651.6464 180666.8299 344715.343 281003.7227 312555.0551 598363.2018 325884.3369 286854.2416 351965.4032 433613.8847 202834.0026 239619.7802 322172.0508 226017.938 173939.6172 311829.9113 250227.3618 323578.0215 332802.3649 205135.496 361085.4986 345089.1664 108989.6496 368310.5301 158953.3887 0 107619.4998 0 0 0 117048.9663 205338.6638 66475.66461 295259.6676 0 287649.7097 290308.0458 347627.767 316518.3422 0 0 280019.716 303055.5568 282020.8813 311480.5669 252337.5974 282215.2276 339647.9501 341255.2136 323316.8545 357986.2217 404992.3681 334916.3202 381119.0352 26284.45971 313866.8183 305021.0586 184417.7911 409623.8195 374863.4903 368303.0021 323048.1758 396708.0086 268832.1843 309295.0732 345455.8976 129590.5104 457911.0484 375230.1435 405940.858 421215.2709 398922.5541 79823.04439 0 0 0 0 0 94415.62566 124208.4969 130715.1021 224147.9975 228757.7434 220789.7627 345298.9544 377130.4797 399622.9371 247849.9527 195424.2432 278982.1993 0 298369.3094 264212.5105 0 312777.0377 320821.3694 307166.2445 376436.0487 372515.4822 359429.5565 388576.2715 412746.0284 209624.7328 195200.4416 398272.4524 267753.1395 202152.428 0 177318.1341 245017.6918 381353.8246 424677.8007 394025.4751 375940.7767 372130.4951 474891.1473 478751.7236 213440.67 300915.5568 308268.2852 0 0 0 0 0 0 579748.2052 113005.0634 174112.654 325873.6637 0 271782.4435 272484.4487 297495.471 222992.59 137898.0211 98659.61132 121386.4166 278711.6768 162888.1796 247522.0268 265598.9067 281850.5729 155215.7044 235082.298 324985.6026 365133.4283 339589.7657 283529.4945 165289.4793 161291.7314 249892.6445 241429.7997 240532.4113 317465.3103 287431.7598 376544.9404 450766.7739 328204.5174 354142.383 396805.6455 218073.1534 274781.9204 321332.7209 359822.7343 106981.5641 0 0 0 267.0462_189.8 C01817;C20788 L-Homocystine;Homocystine;Homocystine;44-Dithiobis(2-aminobutyric acid) M-H;M-H Multiple InChIKey=ZTVZLYBCZNMWCF-UHFFFAOYSA-N;NA 267.0462 189.8 3;3 267.0704_21.7 800395.4813 9562855.629 629872.4266 329616.9366 6362640.871 5991475.324 2012796.504 4016473.185 5218107.828 2210969.874 3851544.463 6270119.335 4168084.154 2706674.474 1559000.918 4560163.893 4203539.109 1621669.042 4060136.968 3203758.935 4267566.494 2539327.687 1427726.183 2370004.543 5250323.393 5457675.23 2882512.888 4494230.19 2410988.06 2685855.922 2086345.775 1510224.385 4502626.177 1723544.433 1329213.777 6282483.339 7624115.351 3794764.507 470852.6188 4655725.594 5226773.372 3187288.898 3019664.609 1433637.01 5130920.632 5539902.993 658049.7902 750941.8194 10450883.33 13382083.26 3362654.374 1664681.917 2755813.196 3437665.616 2629536.946 1865533.651 1997843.084 2645146.605 2126616.047 5659210.935 1877606.08 2338768.347 5914049.089 2435714.959 1890030.528 1343706.856 2077447.988 2940537.664 5104610.109 3257471.909 1655931.869 4092755.968 1699233.848 2293666.492 4772922.946 1879094.862 3330272.904 2185205.223 3136838.553 4124134.433 2745063.581 2118292.663 5071556.812 4673255.3 1439280.637 4381416.628 3331175.115 1922932.635 2365779.366 5559918.043 2517327.767 5672652.028 3523438.599 4121776.785 982981.8241 3560336.052 12453972.98 9525809.958 2952053.113 1183406.088 1824321.29 2002671.104 3486593.265 2327601.973 3556880.087 2000968.78 2946157.11 2272785.732 1953105.378 13877196.25 4781151.312 3794133.618 3809440.761 5622021.948 2622025.984 4498433.304 2078180.285 2853593.471 2079107.963 3754687.875 1606324.65 1731530.552 2036959.681 3310440.679 7846616.662 5082527.244 1623855.037 3275394.29 6203909.172 5685299.003 3270632.251 3158990.769 4952612.253 1046836.362 4087312.257 1824089.601 3069368.397 2020082.432 1668331.543 1905273.807 3414518.114 3264450.691 1217828.72 1177750.956 8865017.474 9823323.306 2364648.955 379978.2854 668267.9886 1239339.349 3427460.379 917219.8204 3893640.828 730661.1123 2126222.811 2114898.519 1543616.265 3415713.136 5413197.535 3177508.74 3689476.763 3958418.523 6397516.196 2904337.089 3173890.984 4449194.833 4360104.277 688953.7885 1082234.81 3309302.938 6225177.304 4776497.926 1321343.645 7606277.279 5763583.792 6638340.093 4829429.911 3525667.434 2553013.44 5930251.428 4374086.837 3891822.645 2090323.979 4235544.043 4135557.572 3869479.547 2320615.211 232596.5649 2533635.646 10844670.09 1813621.022 267.0704_21.7 C11544;C19792 2-O-(alpha-D-Mannosyl)-D-glycerate;alpha-Mannosylglycerate;2-O-(alpha-D-Mannopyranosyl)-D-glycerate;2-O-(alpha-D-Glucopyranosyl)-D-glycerate;(R)-2-(alpha-D-Glucopyranosyloxy)-3-hydroxypropanoate M-H;M-H Multiple NA;NA 267.0704 21.7 2;2 267.0707_128.8 2386532.907 567867.2824 318497.0229 413613.6744 521464.6675 539391.9495 405833.2731 540645.7631 363768.4527 191787.0217 419017.3357 186947.7017 435343.9408 399067.9352 605128.8205 432767.7417 198551.8591 355056.3252 624429.2912 0 634930.5431 580879.415 742518.2603 267157.7359 316594.5297 504742.6482 384968.6637 598274.139 715519.9748 583404.06 606403.1556 368411.8175 234078.5796 892389.527 288160.7403 206475.6607 495136.3339 334982.2941 371209.9991 340654.2365 444233.2539 538112.1086 608885.0058 271390.6706 258142.2906 511989.2403 337960.9148 415538.6912 383844.9865 275421.4457 275078.0475 405338.1665 338928.2889 419621.369 428459.1754 406767.5688 383352.8966 381635.3359 397125.8424 372490.958 498572.7804 284282.411 480345.7184 2473964.006 497509.176 732818.0231 414705.0225 490670.255 420209.4551 472745.019 383324.0428 446246.2168 425244.8236 295398.3391 344620.6509 480816.3012 240975.8883 297177.9734 371600.4764 267228.6738 453557.0494 343521.7386 433228.7851 395434.0983 362713.8844 379824.9495 383467.5525 291594.3826 309062.8932 378611.1915 401230.8655 448821.6086 339887.2983 380078.7491 333856.0939 269207.2475 349049.3302 569732.7574 0 257982.0431 263095.7348 0 709751.3816 646862.9124 389134.7567 709231.299 329079.5124 395930.2076 843766.2513 924576.1268 446294.1485 799645.3438 449806.0675 86340.49104 686867.7474 493542.6993 362752.8182 1120988.995 506553.6138 742696.2995 490526.3564 0 451793.8177 975569.4085 440537.8417 593803.9362 681381.0121 596165.0704 340208.8715 345365.4496 675438.1835 1083170.345 411845.4839 496218.674 455496.3429 376404.9864 404211.0254 890923.9238 415154.5434 954056.7773 540011.8069 511056.6849 249425.1868 264377.5614 374385.2415 311602.8051 527943.7434 347215.6645 1029018.382 967720.7738 287563.1405 660395.6081 281418.8686 999829.8085 0 779579.9728 898023.4663 720835.6723 56359.56861 494352.9663 571241.6825 508628.9554 312794.3242 684411.2089 533794.8753 372426.0658 181379.3874 601558.6987 241164.991 348284.6774 720884.5289 274042.2421 543035.7116 634778.6756 476359.4958 528154.4833 489858.1536 238067.3329 252992.3135 432955.4575 283155.8322 585359.0698 617223.092 478400.9021 295624.4895 228497.6257 502889.7562 254449.992 489336.7728 0 615833.9586 267.0707_128.8 C04022;C09142 SS-Dimethyl-beta-propiothetin;S-Dimethylsulfonium propionic acid;Dimethylpropiothetin;DMPT;DMSP;Cryptolepine 2M-H;M+Cl Multiple NA;NA 267.0707 128.8 4;4 267.0895_184.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 541263.6444 0 0 0 144658.8317 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187556.7157 0 182417.0994 575832.5758 475948.9352 0 168273.9185 0 202865.1537 0 0 0 202323.7168 0 0 0 696580.6463 175101.1192 234558.9583 0 158892.8343 0 0 0 163355.5483 140731.1301 140201.3712 350438.3433 683056.8267 176334.3214 0 0 0 0 0 0 0 0 0 164713.7277 201114.1417 179425.8147 209374.2773 1088774.45 481457.9944 206709.5352 244408.9051 0 0 0 0 0 311529.1544 0 0 0 0 0 0 228115.4806 219691.0929 0 165555.2252 0 217177.4251 283739.9705 0 229360.7839 179248.8555 0 0 235134.5485 0 308300.5902 0 0 207560.9161 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98936.29851 0 0 0 0 0 0 0 0 0 0 0 0 267.0895_184.9 C19236 Disperse Blue 1;1458-Tetraamino-910-anthracenedione M-H Unique NA 267.0895 184.9 3 267.1123_169.4 0 0 0 0 0 0 0 0 224151.0886 0 383324.8008 0 0 0 0 0 0 0 0 0 0 622879.242 0 3023753.715 0 0 0 0 1430315.208 0 202638.3905 0 0 0 0 0 0 205475.255 0 0 0 0 0 0 0 0 550970.6155 0 0 0 264462.6027 0 0 0 631288.7143 0 274952.0305 0 0 0 0 2619022.322 866245.6236 164310.4309 0 0 0 194596.5684 144439.4039 0 0 0 0 0 0 0 2761799.811 0 0 420481.5341 1945434.425 0 0 0 0 0 0 0 3027256.378 0 0 0 0 0 0 0 0 0 0 0 0 0 1175009.947 735455.5095 104748.9163 0 3837877.582 0 0 0 0 0 0 0 0 2919406.553 0 0 0 0 0 0 0 554837.0672 1811140.851 0 0 0 2679.709603 273009.4204 0 0 0 0 0 0 0 0 0 217572.6483 0 0 0 0 0 0 0 0 0 0 0 0 3850971.146 0 0 0 0 0 740179.1904 0 0 0 0 0 0 0 0 0 0 0 0 838026.2807 601361.3347 0 1125625.18 0 0 0 1663326.971 0 52710.70938 0 414351.7212 0 259421.3331 0 0 0 0 57633.24203 97410.35214 267.1123_169.4 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 267.1123 169.4 3;3;3;3 267.1222_62 21276497.79 26410296.97 15658897.16 16255493.59 0 0 0 0 687643.5419 0 0 0 0 0 0 0 337891.8918 144552.3891 0 0 0 0 0 0 0 0 68371.46894 0 0 0 0 0 0 18362.12124 0 0 0 0 0 0 24604.26413 0 0 0 0 0 15832716.72 15528651.2 26870150.25 26068357.93 20009522.98 19001209.54 296968.1559 204195.8329 200936.9812 170465.8495 408401.0581 220302.4697 0 0 261346.6283 275123.1197 244969.187 187243.4684 510527.8898 265233.5422 238033.9337 241120.4924 279514.0366 0 254395.6377 141419.2519 246317.6914 0 0 198558.602 145507.6852 253097.0022 0 162124.252 233380.3876 189869.3528 140326.6322 0 218304.8518 157909.7158 0 0 395994.7354 0 242244.7911 227764.4123 260765.5737 239392.4528 17977091.75 18532131.11 25280454.46 27192865.35 20415550.29 20727361.05 233219.3318 210407.7528 247365.3231 272662.129 359455.061 187547.2257 271483.8155 191117.7646 0 1451686.227 321424.8605 255521.406 0 0 359538.2727 253950.173 341497.1278 1507337.064 208106.7487 247170.4208 263125.0432 190937.9917 242498.5503 383097.4222 353779.3102 2539946.37 142262.2542 971489.6731 733604.7386 0 0 285449.3664 0 0 350080.8388 0 301905.039 212421.7432 0 248682.9161 227704.2196 335020.6311 17812428.02 16927591.15 27555424.57 18215677.32 13479233.58 14595743.04 0 0 0 0 471285.7681 0 0 0 0 0 300642.8769 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 13475985.04 12488131.45 17671400.33 31528516.59 267.1222_62 - - - - - 267.1222 62 4 267.1421_144 273831.2805 413003.78 458222.634 481989.7935 385962.6835 364755.8773 562219.876 137655.486 334223.39 257000.9862 311792.7199 284622.826 1130677.218 350547.4471 367010.5534 309824.6612 314720.1168 443457.7183 425716.0236 187264.7135 316512.5951 245287.3554 288235.2171 1252974.662 412608.7244 346232.8793 204579.0087 233987.2624 258283.1843 87049.08956 249766.9629 2303880.132 573499.7542 168836.4364 872800.3178 201227.389 631168.9253 492189.6219 75904.07326 156977.1144 42448.80951 192143.8528 62226.42687 49837.04306 392346.5285 364047.7805 259583.287 280531.3433 252175.8493 411085.9488 913907.4338 885746.7598 508704.5544 430097.948 188859.9532 250990.4291 247644.3502 0 137109.0717 228878.6317 0 195143.74 457021.8961 1573383.766 0 0 856425.8085 1240057.111 105923.8385 0 127560.7351 0 650447.0814 461917.9952 270466.4424 607515.8554 0 409791.6445 0 265715.499 422415.8287 1004442.445 282355.6554 460521.1142 0 38376.63866 0 0 252850.8403 190092.3244 0 598153.8018 323864.3563 342611.2046 819609.9887 821201.3782 350132.2011 578840.189 675002.8977 663646.1526 209521.2145 225190.9782 539011.0069 149036.8357 263701.794 180302.7437 153573.0878 168967.0327 133670.0316 610206.518 177476.0252 350423.9009 222259.7675 194096.0576 0 369490.68 209495.77 142305.5683 212953.5129 352532.7442 217446.6789 176063.0053 0 203909.1674 171300.1272 180141.2557 580073.4009 355270.5763 396396.0728 339690.3774 184869.5292 277932.0755 2596617.426 190611.513 271671.023 380213.8561 718724.4154 525254.6724 315859.3632 258467.3438 178139.6187 201894.4689 577904.5085 574869.1449 547711.3423 311872.7581 397478.1228 382259.0971 251531.3116 236774.5563 182985.5211 0 164216.0465 573631.1147 0 201624.9362 0 193118.1008 245017.7416 0 172869.1254 0 472668.1314 646969.6875 434576.8705 217067.0052 222249.3776 262124.6905 208155.2786 0 0 0 397037.3328 2317050.978 159118.4188 186875.3901 0 387783.3907 261860.7461 0 0 0 251025.4918 552100.6703 622085.3548 0 262197.3708 325838.8574 270813.9623 359496.3238 233214.9856 267.1421_144 C08877;C12261;C17522;C17524 Rhodexin A;Sarmentogenin 3-O-alpha-L-rhamnoside;234-Trioxycyclopentanone;Mallogenin-3-o-alpha-L-rhamnopyranoside;Malloside;Coroglaucigenin-3-o-alpha-L-rhamnopyranoside M-2H;M-H2O-H;M-2H;M-2H Multiple NA;NA;NA;NA 267.1421 144 4;4;4;4 267.152_242.8 504148.3128 705625.8517 526261.9587 932058.9108 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358051.6756 418116.9899 238223.7554 131456.4425 584072.4466 686402.0245 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202662.9611 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1118540.695 471534.3715 97426.88098 361513.813 360165.0335 367309.275 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 193809.874 0 0 0 0 0 0 0 0 0 480199.9995 300425.0045 310318.6274 265843.4347 479092.9482 1170226.613 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 525291.7712 511624.7172 298707.6783 436101.4828 267.152_242.8 C18427;C18792;C19266 Daimuron;Methyldymron;44-Bis(dimethylamino)benzophenone;Michlers ketone M-H;M-H;M-H Multiple NA;NA;NA 267.152 242.8 3;3;3 267.1561_181.1 847774.5512 637584.8887 661256.0911 685632.5332 174358.103 133976.6299 322892.2616 138048.5292 150601.1282 117642.0001 115111.9 132962.956 249886.4574 131021.5045 138124.6475 153924.8397 174069.5958 161711.1914 139334.125 141727.0884 135177.9386 118286.0977 172278.6483 221762.7639 144978.7659 286133.4037 167414.0041 186137.5127 120330.7731 0 140582.7138 361935.1654 140992.639 177004.4229 184673.9361 4260508.132 134695.2367 184609.0807 154372.7622 154255.3048 171011.2466 115616.6328 169921.8257 180532.3544 194171.5276 193517.281 1029000.124 933291.4916 350993.9241 117483.6931 806991.5933 1419538.544 0 0 0 0 0 0 0 0 0 0 206988.345 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 1001993.645 1040947.693 347672.6488 298429.3534 804920.5677 867526.1743 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250573.7916 0 0 0 0 570234.0256 0 0 395575.6391 0 0 0 0 0 0 1282710.21 1128664.756 398971.633 0 1545720.384 684336.2646 0 0 0 0 709735.3664 0 0 0 0 0 29732.54375 0 0 0 0 0 0 0 0 0 0 0 0 0 0 590946.5163 0 0 0 0 0 0 33208.16846 0 454708.2683 0 0 0 0 1411238.608 1024918.425 323034.6454 1593589.91 267.1561_181.1 - - - - - 267.1561 181.1 4 267.1584_59.7 0 316303.2718 252008.0922 158302.3773 203977.0424 102361.4331 0 119072.4168 157721.4473 110767.0276 180824.7714 271422.5109 154300.5939 101268.1189 104724.8533 139578.5416 258153.9897 243083.3794 216737.3001 0 124930.0604 135775.9629 195353.0464 192792.5321 214799.9288 347240.4066 99378.28731 0 206013.212 152223.3169 433039.9458 70752.61062 302161.5465 558588.3628 244440.8259 5890846.883 218051.3276 197750.3373 179527.8302 133070.3167 192150.0919 0 0 0 0 0 261591.9293 288956.7467 258059.9152 0 297759.5601 113123.5577 191520.0124 284160.9142 0 526866.0117 0 0 427625.4755 0 0 279504.3481 0 0 0 0 3143926.573 293947.0674 46683.32603 0 364513.3857 249605.2929 0 254100.8134 0 0 400070.0796 242788.3683 0 93089.96468 0 0 331558.105 505332.0236 321696.2846 1499936.185 295137.1057 383177.2814 0 212739.1927 83146.40753 1338588.678 0 0 0 483981.7408 322468.3325 499414.5752 342992.4095 0 497980.0518 358579.058 0 213763.1325 406586.3295 0 0 442792.9382 613234.5487 0 520020.7419 0 228849.2742 904411.2711 0 967346.3875 0 560165.0648 0 154795.9446 0 0 0 627638.8977 269672.7625 265744.9008 464154.4629 0 0 1359293.124 319641.9943 1079249.722 0 1299382.067 0 0 0 0 0 0 19615.76008 0 168465.2974 176409.0364 557503.5773 89702.54426 0 0 67976.95204 107326.8128 158879.4545 0 163639.5562 0 0 426739.4058 154231.4964 273158.7541 4739428.026 337901.2136 0 2174051.751 0 123999.1654 353337.3794 360400.1615 414856.3644 0 68246.09652 242814.4534 0 0 20974.20809 0 0 704624.4671 0 0 112824.9754 0 0 0 0 0 0 0 73156.93995 90780.68694 108156.675 153924.2753 0 267.1584_59.7 - - - - - 267.1584 59.7 4 267.1948_204.8 1321540.269 97359.06457 757569.8119 532662.0639 549716.0716 719324.2962 498476.6458 167428.6797 681028.3622 398013.4632 267860.6172 322580.152 276993.0851 381601.2244 182615.6106 342869.2781 468018.6352 789686.6574 782676.3761 951761.0665 442428.1259 1008717.827 609758.1156 605818.0279 908901.9165 910847.6388 613930.4118 689629.662 886271.5325 426077.3122 808225.3435 670806.2188 359583.6719 852617.2824 1004767.442 737450.759 750800.6156 837335.1958 864240.1328 907935.8014 936936.2956 1034933.24 701816.3459 977121.1426 873640.3151 620152.1075 431128.379 224766.7733 0 151153.0821 304059.9615 523616.2818 638084.1938 690751.2164 822698.972 603617.0148 824720.6008 616400.2559 770846.1307 505304.2352 690037.5116 1066389.304 2487750.879 522227.5075 593017.35 479301.7782 611626.5062 664834.4238 728743.964 694215.8078 686716.5993 607316.6276 773240.9055 610862.6865 653424.7744 691378.5163 559995.1085 543081.4642 688102.1643 714453.3269 762548.5405 629251.6335 627735.8439 609986.5404 727406.9092 703963.5198 637275.1966 700856.1512 759548.0671 685640.4874 516643.7732 597070.9762 574039.615 721340.7884 464043.1589 243575.2664 240661.9385 271480.1281 0 0 911584.4044 454873.5875 967164.4469 693592.5155 571059.0137 725076.7451 617620.8415 562076.4919 671632.4989 493380.3824 374213.5547 684015.2881 541512.695 703146.1226 505523.8196 769841.8587 787263.1114 666686.4168 766121.9305 712965.8514 717878.3402 835231.6569 619991.2657 707397.5067 745738.6973 701041.2952 808373.8485 923805.526 806377.1494 690676.7258 732541.2717 665268.1515 863524.5272 813969.7502 827840.0908 797573.6166 764844.8618 671604.6795 788374.8383 972569.2869 789670.2782 839642.6089 327235.7478 511654.064 0 0 0 321512.2222 452705.3639 476610.1504 971061.1251 625012.0469 1648487.671 310799.7948 666020.5186 792530.1443 618425.0429 232962.9686 507552.8049 808939.722 707605.7939 759197.5149 811287.5971 738065.5598 829886.7257 739120.2145 810135.7889 824472.7597 869175.2215 789915.2771 418762.8267 836325.1209 760878.6294 739023.7807 726823.4662 476573.448 539762.4124 828195.536 856962.6728 0 773307.7942 831741.9968 763860.5207 810737.7805 923160.3357 761812.382 845661.5675 517213.0964 502744.7886 506245.7312 0 267.1948_204.8 - - - - - 267.1948 204.8 4 267.2314_245.7 103204199.7 90637673.93 87039759.87 85760411.18 7631633.963 8170818.387 12422443.32 7113048.005 9295412.025 6650233.481 6389563.092 7012607.517 8391261.925 6650941.521 5007507.141 5406407.403 4958010.454 6117744.022 5421324.034 6943664.898 4854073.818 4957625.775 5782211.663 14235161.45 7779780.642 8599505.861 4014205.139 4616383.3 3521505.795 4302858.729 4783534.168 7887813.345 7148324.337 3437576.966 7909395.909 7511553.577 12671676.46 4654353.385 6083341.414 5252576.636 7290278.112 7335637.436 7035912.752 9708266.095 12081965.7 11429197.88 94523128.35 93918729.96 83054945.17 63551061.65 107489793.1 106006957.4 9382298.415 10459911.01 12389739.92 8636249.227 5665212.342 4592235.58 8316540.563 11110439.07 7777896.724 7438831.14 10627668.69 12333247.4 5981522.914 8448377.567 40198446.26 24667748.87 7377309.402 6365257.784 6368790.988 4123905.197 11492268.96 11126178.02 9930528.707 5316487.858 4673902.091 6690084.777 3970529.554 5381863.013 5129290.31 10468040.57 5037758.428 7913824.407 7680892.613 4673136.334 6634100.833 7522261.355 5203538.684 4205325.753 7203093.14 8051984.522 9512810.377 11533553.56 107666374 111717006 62832695.63 74279025.13 103213304.3 105462367.6 7934608.011 7642866.423 7231120.091 5360553.063 7368080.464 11365291.52 7932980.011 7213228.721 5077685.508 8158281.802 9660434.051 7249017.75 7403926.994 7466093.293 5700382.62 12367520.88 7801006.059 5447103.861 5023902.686 9412026.261 14159739.1 8192851.628 6986282.309 5269588.159 7931557.309 6608759 6221470.391 16539683.89 6535716.912 8928921.994 5916091.165 7301054.426 7670522.194 9747230.127 10937572.91 11186956.87 9695781.04 12122134.14 6698280.088 8046791.261 9303441.321 6716008.388 106866380.4 100582766.2 79534186.3 69046973.76 86716360.79 82104653.81 8482637.157 7043113.069 7072423.485 5483376.068 7500429.493 7196367.038 4714747.928 5592825.57 6607912.202 6465804.321 11610862.44 6134021.779 6553128.95 6413290.307 8753511.371 28330019.79 4608083.738 9080325.44 4665999.952 8238922.615 7664279.941 1742498.582 3566516.341 2486900.29 2649871.363 8548443.906 3620088.961 2666396.921 3066316.931 29704580.36 3431842.913 2962600.886 2376170.849 2359217.154 1912484.54 17944678.7 19120292.78 3533441.749 3931889.177 98254474.55 89103574.44 68355420.3 109403505.9 267.2314_245.7 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 267.2314 245.7 2;2 267.8398_287.6 1603321.193 542441.7511 291021.1604 482211.5463 0 2275537.688 420034.6769 314556.1841 335014.472 360937.8864 520795.0421 413010.8208 427032.7012 367854.1602 513034.2159 314733.9686 430596.2931 457906.7307 424939.4024 457196.8083 425704.9395 493977.2347 472859.7766 509773.3135 722769.1989 131510.4566 506320.0391 509675.7599 634771.635 440189.0596 839567.8552 449750.8278 439785.7775 451641.118 543248.7713 342947.6124 377651.4549 520525.1743 424886.219 2770323.863 371685.4926 463319.8895 400320.3489 348028.2989 1415490.023 841427.147 1687296.724 988787.1144 1890500.481 762030.7799 92077.82926 2219663.893 636823.9916 424853.1531 443511.8573 0 229926.9151 0 324598.1262 609133.5385 0 0 799354.4928 103272.5326 62784.02703 134928.0624 2133578.119 824556.3893 164067.593 0 1152338.654 59572.69322 716137.5767 730357.6351 608775.6729 369881.1036 16626.04037 596223.3053 262634.7181 1296511.762 19779.33691 0 320710.927 235731.013 256009.1981 1143717.245 273303.0067 1069049.608 0 482553.325 563052.3168 542111.0605 404471.1313 642647.188 728430.3527 2343173.138 580662.6417 894429.838 495609.0124 908760.6933 504893.5726 210655.981 745549.8567 524569.625 1999032.527 1042240.088 527472.564 365032.9895 392358.509 394281.6899 339278.5436 1251347.727 825616.6438 969451.1951 202815.1042 221156.0469 506202.5122 746643.3792 712299.9365 327193.1295 0 589736.7347 472318.4527 441474.0226 1684603.266 1024044.27 291146.6812 339177.7561 822701.5929 399328.8502 621013.7291 270454.7515 410671.5513 926754.0706 270024.1338 331876.0707 1612613.32 542752.898 1079713.566 354858.212 0 408227.563 0 0 1029191.786 494567.7079 1237431.18 929469.7013 383175.0258 584497.506 1489810.897 26168.48995 520323.1145 336729.4001 369135.007 87489.50647 627530.2687 69009.33927 671959.6521 47694.35188 0 0 316411.4958 309842.4221 29074.82058 124068.8582 881567.5921 0 0 0 41784.989 0 0 0 3743599.804 0 549467.6826 1035591.603 478615.4619 246831.4296 616351.6156 1113654.46 906321.4462 589362.1121 522579.3502 0 0 751753.3868 960660.0369 928446.7498 1252914.816 267.8398_287.6 - - - - - 267.8398 287.6 4 268.0494_190.1 0 0 0 0 0 0 0 0 0 0 0 0 0 236941.9389 51557.10841 682972.6361 0 54288.87351 44062.26571 46888.88377 554853.372 41943.72092 0 0 55101.69037 64406.8463 0 64571.42023 0 0 0 493668.1897 0 733554.2308 0 183078.2698 41487.61602 38410.48889 0 331891.2058 52143.73746 142942.1743 58334.3115 254481.6284 57786.75863 68451.31143 0 0 0 0 0 0 0 0 0 369055.2305 0 229403.4119 362649.0388 47470.09688 996971.3067 0 0 40582.49322 52388.45997 55389.388 77795.26433 0 44567.09387 79703.85456 131570.6311 47501.68559 138745.692 96004.89561 106485.7157 103123.7287 0 131997.7105 33133.87396 652185.2087 133494.068 44513.39305 218177.414 61057.03545 91813.07299 0 798366.099 192581.0773 1313878.467 55655.36499 121793.2917 779977.6756 66475.13203 101680.1243 0 0 0 0 0 0 0 0 0 0 0 457352.5018 14723.99884 691194.6877 45668.19988 487211.33 0 1083927.562 556089.908 884724.4453 0 0 30789.0503 0 154399.158 19585.17419 57714.64564 83248.16938 217039.54 0 0 0 389033.933 0 0 0 0 316166.2833 0 85200.53418 35376.75259 200452.8167 30744.46538 37351.55183 270317.0904 0 0 369301.8435 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146934.5983 141112.6111 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162066.1757 0 0 0 0 0 0 268.0494_190.1 C08745 Lithospermic acid M-2H Unique NA 268.0494 190.1 4 268.074_20.1 0 0 0 0 797181.5657 557419.8528 0 0 546294.9665 73847.42549 144548.0066 560988.0565 318726.12 150197.6625 54065.1717 169667.1534 127204.3261 0 93604.11693 0 188941.9193 158468.5874 124539.0749 133962.5611 530651.1824 481728.5982 50331.56451 223017.2875 79127.55502 225149.1126 155318.4033 112594.6896 323322.4566 137612.3388 49058.33378 491989.6274 544358.2423 136850.7311 0 188014.5322 21854.35157 233685.8107 83058.51861 63759.69402 522937.7424 462947.4112 0 0 2864313.936 3259626.491 0 0 176353.7516 118667.8029 149020.4503 120999.6104 108461.1703 297397.4385 144823.7144 219011.5614 102691.993 129593.3582 199308.4832 199722.3006 127315.9067 321976.7026 93578.62776 156612.4948 221410.3433 193361.6783 150544.6831 214997.6299 119920.9027 115628.7203 261763.8471 155283.0377 140429.938 98585.52688 127712.2525 257643.1449 117046.5058 113264.8815 176438.5211 367963.4936 98386.22155 296337.173 174272.6934 140695.8941 117281.725 208791.6634 106784.5466 263404.8805 230220.5445 260511.3943 0 0 2361995.119 2581132.241 0 0 109832.9895 133557.6743 220970.1352 122969.4477 178419.085 119526.6085 136103.6851 103768.5093 115351.1557 929384.4322 188986.3375 148834.9728 267053.7199 129202.7079 130149.9976 110016.5747 131328.9896 152909.3796 129047.9929 130017.7373 115486.3771 752934.8802 105130.593 154117.2419 236051.5107 203036.0333 112109.7914 166795.4774 369145.8403 229542.3793 226883.6018 154245.5541 305068.686 86200.09729 305810.4293 138718.2936 126039.5646 109708.1318 105393.6331 141324.7592 208008.6258 214817.5637 0 0 2200863.891 1600390.504 0 0 0 0 84573.8249 545123.6001 0 0 149803.8926 151321.1102 46703.8181 170098.6058 3446.081838 276741.6404 171914.7666 197625.1749 274156.5846 155848.9759 0 309410.677 0 0 0 164021.3781 185189.1343 0 1226841.582 284540.5243 159957.6781 774763.7957 154048.8873 0 192673.3241 319151.085 253771.867 314874.5888 90485.83017 345307.0152 426776.4536 197041.4319 240339.3487 0 0 2443271.704 0 268.074_20.1 C11544;C19792 2-O-(alpha-D-Mannosyl)-D-glycerate;alpha-Mannosylglycerate;2-O-(alpha-D-Mannopyranosyl)-D-glycerate;2-O-(alpha-D-Glucopyranosyl)-D-glycerate;(R)-2-(alpha-D-Glucopyranosyloxy)-3-hydroxypropanoate M_[-0];M_[-0] Multiple NA;NA 268.074 20.1 2;2 268.1255_63.1 3065428.271 3617674.603 2435021.55 2343627.105 0 0 0 0 23403.33687 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2363887.905 2351773.628 3853051.094 3541119.072 2353654.359 2384530.871 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 1907984.007 2000027.237 3080076.615 3380611.324 2359187.849 2331344.823 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 0 0 0 2026389.529 1987172.797 3340690.573 2801542.491 2110519.396 2159445.059 0 0 0 0 465589.6847 0 0 0 0 0 430244.2469 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2051363.757 2086725.305 2815357.993 4529643.782 268.1255_63.1 - - - - - 268.1255 63.1 4 268.1981_134.4 114797.5823 460891.8297 305520.881 328277.3256 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 55150.64761 0 0 0 0 0 0 0 0 0 0 226981.5077 253745.5253 400270.3429 318294.2789 323167.4387 298213.7592 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375261.0745 267889.4145 174994.5834 252064.7577 176350.2433 206732.8525 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196140.2915 0 226367.3757 293319.9703 233298.3638 325519.1177 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270780.0046 251685.3879 417762.8088 203424.9677 268.1981_134.4 - - - - - 268.1981 134.4 4 268.2346_243.8 17367281.45 15083576.83 14191376.66 14249255.95 1260400.245 1309907.457 1787527.683 605379.0156 1601713.597 526850.4028 647116.1934 718648.1397 1271514.134 547522.4164 563387.5467 494802.8882 557591.8079 792908.2246 624623.387 693707.8423 598312.0652 630775.4263 515681.3608 2297903.876 1361020.216 1369399.133 555231.4396 529467.2586 527856.3414 636816.1827 620858.5606 1416827.356 721369.4451 643019.9587 1220219.32 643748.9103 1814043.512 696115.3106 664499.2612 690541.4053 720048.2051 1037979.952 641288.4851 1501876.755 2181578.378 2070799.208 15112267.06 14606788.05 12924456.55 10557944.8 17269259.06 17655738.19 1771892.58 1925191.74 2670751.415 1059296.226 897338.3504 633610.8711 444344.7656 946565.2391 891819.9406 1059242.45 1767991.565 1501052.451 519030.5802 510428.6279 7134827.095 4555191.06 729712.3131 605550.1479 648116.6294 469151.2815 2234482.23 2198331.176 561760.2576 367182.6313 485792.7767 917276.9993 422698.7222 571997.156 550833.2312 1940590.034 740786.4772 1021218.191 463627.6435 594629.8435 535938.7158 1276617.08 715037.0104 628815.0792 487339.5896 1333709.859 2082004.278 1957482.111 17285567.44 17543849.33 9928766.167 12394898.61 17199026.57 16864008.65 1065712.932 1112164.883 1237752.065 746716.7961 904429.3228 816136.1932 1098035.715 728424.2298 822123.9239 1418594.635 556563.4883 716294.5339 775288.246 967262.6341 828906.9837 2237735.624 676082.5711 829144.3745 656767.9699 1301548.412 1378334.823 1251955.563 817976.7851 666926.5322 1158677.69 770474.4616 666802.0298 3819877.224 1026262.85 858743.434 675752.7326 1267748.325 954746.4232 965875.9186 1957521.066 2292084.187 1599024.21 2321321.818 820342.7959 1114516.027 1283444.922 1154110.588 16771005.33 16517465.88 12628360.65 10507173.27 13746469.53 13249908.58 916984.6661 807178.9402 583324.652 530160.509 1349562.146 888690.0997 519021.6121 428674.1138 746258.9299 1036258.38 2141537.265 507236.0807 613610.448 543791.9082 1263598.35 4793323.405 648263.0871 1483886.408 662838.9624 1284667.544 1007538.218 419620.1073 340887.3031 254719.3263 120962.2746 1128591.862 214454.904 266656.7756 139637.1231 4694788.825 249820.8642 128428.9172 389971.9544 439387.7905 756234.5591 2712375.01 2962793.386 437161.6595 428232.4093 15347892.39 15342184.7 11488690.96 17953036.55 268.2346_243.8 C12100;C16536 omega-Cyclohexylundecanoic acid;Cyclohexaneundecanoic acid;9E-Heptadecenoic acid;(E)-Heptadec-9-enoic acid M_[-0];M_[-0] Multiple InChIKey=WFTPSUGFEZHCGU-UHFFFAOYSA-N;InChIKey=QSBYPNXLFMSGKH-CMDGGOBGSA-N 268.2346 243.8 2;2 268.7185_29.1 4957215.646 1099304.212 1564949.856 1464188.325 4859261.016 0 7230226.758 6896693.55 5458483.198 6103578.353 6289995.307 6218489.091 6148734.203 6983554.76 6546909.415 7153825.434 6512345.123 6349738.119 7590351.992 6370392.977 6367371.442 7245381.573 4399041.723 6552303.869 5626433.433 5728470.827 6024592.932 6578463.17 7599939.2 5934408.819 7469119.598 7328158.761 6103154.112 6625963.656 7298016.941 5448362.704 7281132.953 6666843.162 6714464.321 6109327.598 7449198.362 6399321.469 6207316.166 6290071.671 4358550.005 4648355.326 1364843.129 1324036.216 1008868.853 1206376.953 478986.894 804968.8139 4912640.411 5554111.433 6962120.847 7063050.47 6164009.305 6114833.391 6774252.025 6532038.771 7126715.819 6985936.37 6235740.608 6216579.726 6128525.831 6086137.962 6307983.85 6000560.056 6350572.423 6317184.539 6447155.732 7081024.26 6031487.787 4727491.267 7074438.535 6154328.027 6241409.432 6284500.248 5870094.699 6411296.706 7471949.762 7156148.778 6082276.762 7513766.224 6886769.124 6041781.194 7107087.275 6881425.111 7178503.464 7208718.552 6758238.406 6478726.943 5292837.809 5318115.139 1653022.562 1171690.959 1302184.273 1370611.599 1494701.923 1631670.568 4542684.063 4075819.97 5722832.43 6842434.193 6023673.397 6543983.85 6670133.468 7477546.372 8222178.561 4683333.942 6793809.472 6505688.735 5849749.787 6202716.528 6138938.668 6316148.124 7020130.546 7071604.074 6761525.628 6389333.861 4520354.002 4867831.079 7127840.233 6725965.089 6806121.377 6398247.899 6882750.736 7134240.896 7179489.523 6371558.167 6846956.373 7047511.338 6453337.656 6961071.456 6798376.776 6006569.198 7424847.239 7227059.668 6813073.626 5914388.473 5132853.701 5682149.845 1351611.878 1319117.877 1908513.78 3281617.734 781173.9599 1289460.007 6888357.886 3693895.736 6326031.248 6433738.777 6720774.143 6939078.16 6097520.723 6733850.374 6378846.109 5184257.035 4821273.449 7416890.38 6528782.609 7414015.746 6286050.337 6136394.589 5141413.767 6850748.631 6906468.002 3116662.661 5449584.9 6831416.059 6391825.346 5434978.449 4951292.546 5426606.649 5897355.47 6699206.609 7333621.746 6623305.044 8028374.333 6899885.073 4923298.828 7578537.823 6983994.734 5613876.973 7022811.712 5827499.478 6004309.963 1816161.886 1318206.352 0 6452414.898 268.7185_29.1 - - - - - 268.7185 29.1 4 268.7995_26.6 370004781.6 194142275.7 218346433.2 237008947.1 289428790.5 280933888.5 625443102.1 828607797.9 322602806.8 431503160 426279054.3 384879778.6 505555285.3 682133810.6 596106436 717763414.5 619622357 594838889.5 567370138 585894616.8 761528180.1 445874336.1 629667196.2 609542640.9 355028878.4 444665798.3 692909202.6 727339866.5 576055397.2 369619413.6 547661047.2 666462177.8 502400126.5 650721735.6 713978503.6 312999695.2 743133130.8 356450044.9 737744440.1 597934682.6 546545158.7 658390740.9 513563834.8 624168699.9 579470468.6 579915108.1 257739965.3 228052192.8 214317989.8 75948291.34 110705250.4 111082148.9 288575301.6 277983934.9 668673664.8 579155923.8 685987689.4 679820610.7 712378430.9 666302205.9 661952560.5 666701066.6 433160666.8 638000447.9 647272749.7 592539139.9 650789469.4 500831183.2 565045712.8 654483633.5 682710009.6 629936865.5 554135178 392444241.8 592208086 690999091 678927319.4 504862770.8 595679557.9 632042213.3 483402065.5 464673689.8 527152063.2 595783912.7 586129852.1 572452317.9 615525229.7 597605101.3 569803432.1 641769255 642728955 654072107.2 378997990.1 526941461.1 91925836.48 99607225.85 77253827.71 54602480.96 96362547.41 96932836.83 332415432 329432044.2 627807053.3 434106367.5 625521962.6 650965455.7 681878286.5 785665182.6 793930908.2 253429619.2 542145026.7 521573086.6 334279200.9 635329202.6 497301048.9 683330315.8 691522282.6 596168061 673581418 633488820.2 547461232.9 521491981.4 675900020.6 522946842 586364970 468082513.1 676969982.9 494217355.6 505049976.7 526499496.9 705342234.2 678751589.4 651076231.9 604369276.3 637051818.4 624158506.2 733978055.6 619049708.8 548887827.4 692412000.7 498902915.1 530180975.3 88903125.13 88960230.91 135492787.1 163838838 195958592.8 168087648 518454011.2 401803892.8 679352275.9 463225729.3 438551504 537527245.4 660146124.1 697711350 676892766.6 402145265.6 601072270.1 583019564.2 511265218.6 781378188.2 430941556.8 410405718.3 267304393.4 707876509.2 582555922.7 297510163.8 368656962.3 742228093 565017756.6 579932397.4 500393648.8 624737270.9 437287992.4 635770090.2 740384399.4 618019950.6 475623610.4 714053262.4 575231622.8 765716647.8 734037357.3 521313115 522979880.3 601236203.6 587741041.8 146641615.1 146571869.8 112926214.3 643763870.9 268.7995_26.6 - - - - - 268.7995 26.6 4 268.8753_182.9 65489.15277 0 60794.50339 0 0 215253.7569 325451.9712 348220.8898 350378.8051 447667.0217 652298.4356 624397.1891 523836.6998 653967.6675 406288.9634 508663.6349 554911.7701 335980.9727 549564.7399 568521.5927 576475.6326 909606.905 476528.2493 505891.1473 673906.7048 269810.1385 460855.6088 500911.9388 647966.8949 0 506279.4966 600156.3553 600792.293 629627.7564 469286.3927 151532.6237 439752.1518 577351.1991 369597.49 441404.6265 449426.5334 573251.9559 680841.0659 517769.5266 471360.1028 333510.744 18701.95766 0 0 0 0 73068.02732 125442.3053 186135.9793 332642.1573 538384.2725 540679.3962 362403.5712 465204.3481 710724.0499 361529.869 512925.1475 716828.4294 418230.7884 431361.5276 519616.9796 537389.662 488641.782 618036.0014 494304.3972 415603.2734 615028.2444 218044.9061 436372.6046 346409.0542 552055.8953 262646.012 493663.5399 681759.8625 481389.8405 699513.7464 686097.6121 708055.0928 592059.9181 477312.7063 358676.345 361412.8058 404476.7086 402397.3402 486807.6483 320563.2786 277986.8545 429767.9291 455401.7946 238915.0655 0 0 0 0 27937.25116 0 0 323950.3592 315825.4656 387073.6614 339506.7113 464023.5457 414005.5543 664224.0983 657531.1547 585860.2466 492514.2515 689135.0524 607805.3176 580189.1038 527789.538 481071.461 448250.6645 475255.4728 573596.1725 394690.857 389748.8682 356600.9377 426410.5325 460009.2575 540446.764 576351.6848 558538.1578 608658.1321 390651.4426 613660.2269 588227.5336 335752.061 573031.5709 499555.514 472665.9909 422403.1417 475729.9155 593901.1398 551312.1434 416676.3271 430897.2928 0 0 54285.82091 107248.4651 35730.03269 110812.0592 256089.4399 195658.7999 461239.6332 357802.1911 431212.749 380491.5869 613716.4121 767314.8873 416053.8805 42969.13177 681387.0143 528183.2473 764399.4547 737496.577 452428.0303 411724.1725 541149.9315 716972.3229 563304.8025 411255.2407 401464.6347 437192.0613 526142.9623 484132.4246 358541.8376 633008.4975 326788.8239 532237.3499 455270.9654 261253.4438 345165.1977 433057.9813 316800.2884 321001.112 411816.2328 516964.2692 528323.9268 524985.8802 411453.7456 129444.4755 238153.8046 167465.3528 43720.28575 268.8753_182.9 C18611 Phthalide M-H Unique NA 268.8753 182.9 3 268.8782_28.8 4716060.823 873415.0504 1872926.838 1375290.039 5197014.163 4134422.663 5873854.101 5445243.316 5062487.255 6300616.479 5901115.243 5008286.702 5657155.833 5847976.093 5833886.127 6875009.192 6494617.546 5582116.696 5807851.895 5368924.369 5621365.105 6247393.184 5127167.271 5937670.083 6224377.346 5533149.532 5091763.238 5499062.122 7646460.036 4857274.788 6413122.131 6353399.559 6033781.988 6441853.955 7143593.405 5235531.253 5743231.895 6214332.53 6197927.647 5695118.865 7565572.507 6358491.881 5269218.974 6675800.103 5186689.998 5025770.003 1243336.206 1262472.4 1177061.765 1064341.688 1270125.33 992730.5748 4229891.135 4097881.049 5236257.546 4845471.63 4063341.305 5187407.024 5411380.147 5351427.967 4667536.787 5053424.411 5735124.539 5530501.707 4399068.463 4643967.525 4809287.76 4548373.835 6202174.245 6836425.71 6304696.579 6739900.694 5721723.173 3119122.998 6480045.925 6414228.821 6541867.455 5924931.667 5880303.768 6137989.093 7123039.991 6635362.311 6348480.501 7082128.269 7010877.817 6209615.119 6955620.314 6528780.792 6825071.132 7086131.452 6557598.355 6539257.001 5560474.601 5256904.694 0 0 1077361.848 3309674.99 1034021.094 2036460.952 4179230.161 3801263.117 5722068.255 6189408.657 5620908.379 5463828.592 6149623.894 5867693.241 5818702.393 4344908.851 6143040.704 5413740.243 5150499.04 5343119.848 5969029.865 6199626.592 6729857.34 6484516.214 5790662.411 5724772.81 5999073.22 4342269.986 5887653.309 5857447.361 6390967.708 5791202.088 6601786.921 5670761.186 5604057.533 5417880.913 6429434.672 6015932.413 5733028.382 7017010.194 6489632.44 5380405.111 6600519.206 6815292.543 6336773.167 6763263.969 4328003.566 5263381.559 1689973.014 758094.2124 1692037.361 2573786.582 1489325.885 2045453.602 6233762.309 4291429.503 5732809.562 6435242.532 6009130.108 5908201.347 6015053.013 6278455.606 5662653.525 4978103.135 5402374.164 6562014.338 5855051.911 6596200.032 5162740.979 4665153.101 5016354.93 6633577.352 6331334.469 5541770.426 5122147.981 6601009.08 4730218.244 5237856.383 6045219.579 5888070.01 5697733.235 6160944.891 6685475.391 4459423.763 6448484.044 5262835.851 5582393.864 7269025.243 6544719.126 5433308.855 6798307.833 4248383.315 5314555.387 1964428.07 1237850.648 1287698.349 6574847.361 268.8782_28.8 - - - - - 268.8782 28.8 4 268.8841_42.1 586947.9131 814811.1596 710291.768 1520692.972 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 656612.8629 764284.4839 743399.3296 687455.1639 525101.4756 497851.1133 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2974309.813 3154970.452 456531.7981 438076.8018 712372.6858 552632.0666 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 540564.881 959355.7051 445110.7585 568756.2677 611336.1386 668232.5679 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 655758.7527 648157.3815 450150.5821 754458.4652 268.8841_42.1 C16181 beta-23456-Pentachlorocyclohexanol M-H Unique NA 268.8841 42.1 3 268.8938_53.1 13000030.95 4412250.118 4353825.381 4423682.814 17965377.98 18673683.01 13013968.67 12424681.13 10156353.42 16866614.81 16298506.7 14318602.74 11132744.66 14810089.38 12164471.76 13685850.35 10173487.65 10947926.11 13697163.51 13950420.06 12582577.91 8940573.375 10117621.62 14891091.35 16527819.32 17044223.96 12341882.4 11416260.66 15426538.25 11153520.27 12642002.47 14849527.25 13068326.58 15641786.81 15038119.36 11940140.99 13305045.64 14809183.59 11083057.6 13297161.27 13225970.42 8589417.527 9799186.749 16239394.85 16922616.17 16995185.87 4342368.145 4090590.063 3752563.57 2030289.535 2690223.301 2905399.493 10216809.36 10826774.4 16578549.55 11672943.25 14199161.64 12854176.24 13948803.4 13120070.28 13242346.62 14094244.59 19413574.1 13927063.11 16149235.08 11706022.14 13446370.01 13848198.04 10679416.25 15271941.55 12568973.87 15076513.02 10551120.42 10801554.72 14507698.81 16257960.33 13300870.2 11891867.42 13996382.56 12617985.5 13870492.94 14625110.82 14185517.46 15348561.64 14408650.32 13101689.34 11556255.8 13706851.06 13129856.37 15463586.85 13615141.24 12901326.37 15488807.32 15464617.23 2365228.095 2384253.181 1831315.465 1843719.562 3757574.249 3672236.849 10777737.74 11136271.91 16587775.47 13737491.67 12340456.26 15203744.15 12769246.53 15319054.81 15823569.15 13175584.34 11314952.09 10983875.69 18538363.46 12998028.36 10596659.91 11545732.58 13406561.22 14964809.44 13072415.72 16259542.42 10333542.43 9901941.473 12805562.64 14009261.6 10072233.41 12831113.96 13880900.13 13866184.73 16250333.88 11096343.82 15877257.96 11708408.2 12873217.26 11774855.51 17008377.6 14275729.34 13810301.7 13128192.92 18603751.49 14873822.13 14431520.05 13405351.03 2838751.025 2749173.609 1669807.382 4037041.226 5677037.96 5460878.007 11106801.26 11127741.9 17656140.14 11798749.13 11490460.58 13399918.48 15684337.65 14807827.91 15342088.53 13607736.63 12177423.67 12994489.23 20895624.2 18123104.22 19157962.54 16642733.4 15273983.39 14221977.79 12971105.22 10835820.17 11591409.88 13137033.49 10031337.05 12595825.21 7752909.291 13058292.8 15370845.58 6072228.928 13260338.28 10284030.24 9721801.623 11590952.46 14906518.23 11177713.82 14287063.39 11022228.14 11973765.68 13582579.58 14344219.69 4898665.02 4923160.354 3758478.094 13365412.98 268.8938_53.1 - - - - - 268.8938 53.1 4 268.8939_201.1 0 0 0 0 0 95874.27168 120662.5436 240810.5407 368068.3448 756207.8014 741171.7877 626294.1656 455229.8575 599140.6093 397610.8881 775108.8587 453811.9103 356937.325 587756.6986 443876.1485 513587.0465 979375.2679 336258.7681 423254.5542 715281.3475 762283.8717 350610.4665 367896.1191 623275.341 187402.4044 440155.9962 526980.8946 535874.7002 585987.6097 507895.1868 168056.9244 444792.3282 588688.7438 384825.2778 528214.7648 547706.2831 716450.8004 849414.8005 668688.8391 590679.9485 592116.055 0 0 0 0 0 0 0 0 420640.7643 414228.4005 449681.1816 632851.9416 650025.9344 682705.9064 505155.6753 634234.7394 920725.2389 378665.1954 121492.0055 174166.5003 362148.7529 330438.182 373403.6833 426615.8711 384346.2079 533802.6722 329939.8865 280063.726 614319.0116 732665.856 553085.82 394380.9247 451990.6536 539655.1472 622623.5665 508333.5576 553955.3401 590910.2212 431382.972 642858.3588 448765.0503 516345.1282 326526.7289 605890.1602 438451.7763 364650.2184 455385.4997 463652.3218 0 0 0 0 0 0 0 0 0 0 460229.4719 366912.9051 465306.5697 450413.5167 464396.6755 528523.2499 562637.2933 482878.9884 753462.09 488162.2449 488546.6088 540346.9824 495486.8232 553882.8813 440633.9014 547584.2052 435440.0968 498338.8033 502809.3049 519302.0105 454925.2501 535388.6881 424930.8889 533260.7097 830067.2133 562157.8867 535255.9078 449469.3792 454848.3773 456246.0642 581112.6178 413687.8954 492188.9809 519637.4554 478957.0789 543327.5497 453041.867 421397.5364 0 0 0 0 0 0 134658.8036 0 135529.8074 242462.4946 175381.0994 339035.3222 592151.3077 605322.984 278883.9018 166904.6418 536816.4888 533270.1421 749880.7367 847660.1751 714992.0336 581492.5839 583367.1283 517672.7778 701078.2818 475264.9012 279656.159 589273.5507 388553.6076 335958.7598 300602.2408 395928.434 376719.7668 449477.2852 613924.105 344273.1549 645100.4621 331796.3133 403201.5614 618341.1274 314010.1215 558419.3501 470689.7531 389509.5793 272738.6505 132639.9121 0 0 0 268.8939_201.1 - - - - - 268.8939 201.1 4 268.8998_256.7 251170.7833 0 0 0 0 0 252168.8481 990527.1774 1643186.467 682614.2955 1425126.627 435036.3119 593473.5463 590045.056 1613816.459 638739.4947 310495.5639 1276676.261 504385.6748 1056731.101 648049.4517 1514804.317 1774668.956 731662.5476 823877.9737 1814977.629 1280179.402 561085.238 1442837.902 814776.8054 434555.7478 350874.611 549354.5754 1207688.487 560942.5462 509067.2865 1130362.772 584520.9019 499184.6184 612291.3627 632130.5721 578020.845 544278.3257 468071.9821 673010.4012 755564.3898 0 0 0 0 0 0 0 5432.551195 197626.7411 309731.5429 389577.6398 892064.5358 1228925.861 380752.548 1395554.765 431455.3811 446069.5778 1667084.723 1629108.9 1218090.817 1542023.211 507879.8694 1655620.617 712015.0402 1610915.082 601484.3875 1168830.705 676471.2326 505918.0078 617258.1376 1454061.435 530650.6672 1268395.782 518554.8104 1098326.749 581761.5245 2009618.361 461005.4744 499573.6196 336654.2708 1017207.593 433220.6982 329725.6254 1544201.033 474863.3626 947062.9737 848101.5697 641311.8519 17724.20593 14439.70063 0 0 0 0 0 0 157219.5532 221042.8014 486064.1276 579841.1711 1296351.134 2372754.396 3081432.024 1667781.797 531702.6353 478782.8254 611566.2868 1542557.192 1176702.078 536072.5037 517644.5209 631506.0409 599972.1898 530649.4912 942824.5994 636843.7827 516779.2442 595083.9027 1204264.896 719350.4861 538143.8003 651632.3035 516574.0509 543577.684 417499.3531 813148.2528 2426232.372 1330101.004 455412.1997 615253.6499 659191.4998 623687.2956 737585.8455 540884.3529 954522.3122 801195.4074 66180.17472 117658.3663 50372.31243 0 0 0 38126.00383 0 0 296521.5129 262434.5284 540003.5636 568974.7942 708452.3017 645612.1964 536288.9316 1214747.31 682593.2433 563034.2824 717017.5409 490724.926 477810.6999 1280503.385 1117687.485 1091063.271 546273.6564 618518.5786 772745.0762 707052.1464 1586940.556 512963.1041 727237.4506 589581.8203 1313145.755 636165.8194 1076573.951 1610528.631 1223609.591 1494054.458 1644665.552 738916.4729 454122.43 568619.4396 1972388.241 732574.536 0 41574.52262 0 0 268.8998_256.7 - - - - - 268.8998 256.7 4 268.8999_191.7 2377687.99 1200505.888 878385.9942 846603.8076 1589232.568 2925729.049 4788131.948 7628417.149 7945242.921 7464054.003 9085057.575 8429772.219 4753750.759 8615216.746 4694871.925 5174084.336 8120174.075 7876444.626 5411344.484 8557541.42 9416528.816 11082172.99 8481311.625 5915049.483 4331760.904 11523064.36 9606511.668 3334007.305 10499506.91 1039244.345 5318514.466 10044676.29 10500731.16 10602582.68 8156573.252 1255504.559 9958285.729 9062940.639 9322935.413 12379079.66 12688458.25 13699124.65 13395146.42 10438288.34 13554797.21 13812212.97 4019283.243 1765586.281 998118.1462 0 0 0 0 0 860708.153 5767424.7 7535934.773 7367800.693 5352347.949 7612412.201 7427084.875 5947261.297 8266727.875 11594544.83 16424127.01 12371298.69 11901555.12 11175355.34 5911712.883 10843001.96 4501291.692 7803134.415 8963568.726 8844097.728 9865887.927 7144375.624 9904586.147 9395938.047 9736420.353 9601674.293 7102381.573 9801485.222 6897285.535 10198288.36 9651398.927 10310236.48 9996601.761 9786192.733 9944614.271 10414792.07 9564242.895 9527341.228 9853247.228 9999153.878 625524.2831 30251.62411 611608.3975 907922.2655 0 0 0 0 752291.805 5634154.93 9462523.198 10053817.47 7489717.911 2210503.213 1793481.776 7062981.677 8157751.445 10272580 7139131.945 7600019.385 9612985.326 10202757.54 10315880.54 10280151.55 10189323.05 10546018.58 8966662.959 9096216.158 10249856.03 10281299.84 8422878.972 10629716.7 10509950.87 10809865.32 11080050.56 10484849.21 10878748.06 10421303.5 10347024.01 6972611.696 11471067.48 10631396.59 10955414.58 10565057.06 10942451.28 10729208.64 10505030.99 10611597.58 713238.0667 711120.3435 994130.7174 1004413.069 490807.913 1498114.046 1411018.836 875828.6125 5038592.975 3956127.584 8477901.867 9115159.146 9436715.134 7998515.841 1783810.207 3355388.305 8844938.637 9794699.78 10355589.49 10750148.2 9890277.773 9610575.317 6408743.126 9395481.376 9288577.731 8675014.183 5912767.085 12149865.21 11907839.66 8202528.098 10307987.24 11511319.74 12157460.7 8096255.746 12811056.09 2405368.86 8925237.074 11778308.26 11975752.1 11605398.35 8433463.257 11958740.2 12717431.37 7960054.552 11590643.34 2960395.421 1648181.682 799748.2706 3001837.307 268.8999_191.7 - - - - - 268.8999 191.7 4 268.9306_149.1 657643.3553 312334.7498 209487.0764 294988.0047 421405.0089 404345.2759 126637.3079 189939.0652 288909.7128 302106.9123 309510.3116 362690.7189 367009.1322 458630.5694 270226.2035 278518.6785 267179.6538 295087.246 307951.751 463564.9087 423521.211 516407.2656 192346.6901 409660.5126 225836.3679 334991.0608 194271.3408 282816.9285 236136.9823 419706.5653 358278.7353 222242.8885 422904.0248 450639.2837 311715.6733 353074.0817 317639.2749 486696.6326 613351.1858 373836.302 366508.8302 401139.6251 367127.5916 310393.4014 262390.8683 466549.7083 320771.8336 288221.3249 340604.0214 305122.4345 260276.3424 248029.63 321963.9041 326252.0124 273036.4596 370640.454 507031.5673 430389.5558 394991.1741 495459.5492 484871.5293 522474.5316 288155.5175 336136.1334 420157.3019 229367.8466 436538.4661 367335.3484 554531.9656 312972.1848 335670.5181 235324.2716 342026.1841 299548.3252 423464.0669 294762.0782 258701.9453 403807.3335 362246.4348 238548.0688 394086.1613 507185.5556 368294.7881 367168.749 327529.7166 370434.0301 345847.0177 393882.0604 365759.2919 349836.4418 259403.521 213655.7348 340867.6216 392589.422 202609.7326 220871.2792 269040.0661 281218.1907 339877.2548 170487.2921 228082.6506 307401.1935 443529.5729 327305.7043 349988.4976 312751.6966 488695.8478 323447.0182 247296.4988 295389.5629 389671.7504 458389.4759 503213.2618 475996.3969 320007.9166 354421.3147 489961.3519 471941.2414 245947.8594 343815.8787 350491.2175 337977.9328 349415.0771 289207.3515 629373.2206 403682.8917 488691.9398 350088.6863 241822.3587 309595.3972 310591.2444 361077.1131 179132.6534 350794.9811 321067.7141 321682.3469 284293.4865 564992.0316 282804.5118 280687.4038 259533.0211 356084.0209 246374.1943 261463.2524 362956.5395 282394.8614 213656.6106 198483.5628 382102.9828 270062.8216 341258.2964 272917.9074 433336.3201 415714.0926 179840.0338 327462.8492 433677.536 345791.6416 450006.2936 327350.8982 300604.9992 298932.773 301003.5314 325634.763 307261.7265 272119.1671 576535.7301 273144.1557 450618.3371 349772.2707 511624.4271 448482.2181 415378.5748 444599.4624 328119.472 217349.9882 379586.7667 302483.6979 353368.7804 361934.3728 528955.5484 469373.4819 425069.0402 463546.6668 423527.2 378464.24 401768.4836 169736.6235 333225.9795 222946.5328 318684.4158 268.9306_149.1 - - - - - 268.9306 149.1 4 268.9615_136.7 0 0 151501.6985 253209.0703 302945.59 334809.2105 370384.3901 331957.5691 288685.6214 261041.6728 303938.4799 267549.1746 357718.9895 380983.4349 264015.2791 371235.9418 242643.9291 164346.0835 408387.857 270713.6535 448564.4538 389234.5482 275467.1965 141150.1057 628524.76 597785.4607 121979.1847 433734.7293 340823.3495 245022.682 132006.0519 204712.2321 450231.0119 378236.3661 474391.7 190317.3097 340638.421 208511.412 163536.1407 317138.1917 228499.9811 371731.5061 292190.897 339472.9311 400579.9116 511856.4525 186506.5718 288197.1019 0 208264.6864 366491.5125 397074.7186 436545.0748 412522.0113 431954.1467 482720.6736 426015.8613 470174.0292 346241.9503 245780.0228 353518.1299 355298.9846 380088.1041 19459.38578 313439.4351 253952.4878 133390.3791 277621.3632 252209.4853 304910.0782 251022.5492 226522.7284 237685.5153 362363.3722 303814.1675 353276.5969 304758.2188 273983.9493 288349.3007 355224.6321 276241.5613 187813.4713 384903.8922 347967.8293 472089.6197 307468.4797 402525.4319 393144.8516 235115.1723 444493.5811 247641.5388 324268.7623 216486.945 175187.9682 225722.4253 279163.8393 0 0 276738.0944 98580.32798 231509.3284 249693.5666 494017.7666 382591.1408 347296.9612 251151.7481 362439.6146 338942.8772 454059.1953 299461.2608 370601.2728 351404.14 0 437061.18 255834.7539 316979.7444 408972.3313 442157.0793 275953.8867 333180.2563 282505.0666 274763.5542 350712.7609 331303.3795 347047.4845 449960.4774 295955.5334 290203.0656 425930.4594 346258.9255 492620.0204 232032.9393 309412.2855 290663.5821 341481.6407 322416.9819 268780.4656 335807.0135 476419.992 273693.1253 606226.1828 508562.5947 258562.5588 232097.2424 0 0 279129.7945 289473.4003 221558.5259 213352.9434 83434.97901 164629.802 203617.7485 232487.9935 424362.2948 304243.2419 422536.8552 492281.3066 221152.6428 418472.6456 342031.3301 357422.6155 300553.8846 283107.9453 316818.5841 413199.8891 385112.4482 221038.4494 0 313533.0411 370804.7589 395492.0498 346186.9771 210908.7493 350754.7135 410492.3469 319129.7594 380241.0236 365553.9309 357168.1628 243516.7597 353530.9373 393697.2273 411916.8683 298745.4085 445087.5708 464995.2883 284671.071 163300.4418 0 305047.7675 268.9615_136.7 C14514 Chinomethionat;Quinomethionate;6-Methyl-23-quinoxalinedithiol cyclic SS-dithiocarbonate M+Cl Unique NA 268.9615 136.7 4 268.9811_39.9 0 1428588.216 0 0 474093.3412 611760.9468 1330682.434 609568.6584 892715.0218 881762.1996 694610.6057 694432.4643 523695.8887 0 1972392.18 579331.9551 582846.5426 873723.4559 1387490.634 2119109.157 708808.2325 758793.2245 1522776.62 1167473.769 1020968.656 616869.1285 1571840.811 0 797207.041 680073.4819 620425.4537 714967.7206 527776.5061 0 0 740353.776 1687885.56 739486.8111 620982.2589 1002836.948 1056788.081 1007062.135 1135662.525 920737.6605 711915.4236 0 0 0 0 257507.2376 0 0 389291.5464 233763.8424 0 1060549.916 1125548.435 683754.5425 327670.5145 1541269.172 1561084.821 1023037.533 1171972.914 892432.3722 1018093.925 1040999.963 984010.5517 1187471.467 1168225.893 1260346.087 1494089.613 1601883.854 251738.9553 345461.4152 1769377.105 1857198.117 1223604.637 1483185.267 0 1649185.798 1730742.645 1454324.198 1141733.9 2033019.281 1075073.825 1672192.027 2313759.263 1091051.456 1269220.77 925257.3323 795766.9564 682087.7553 121275.2036 0 0 0 204319.5403 0 0 506426.8982 669252.5302 891411.2049 862510.5443 836416.6075 828708.8138 675616.7534 675190.7165 845962.2109 632371.9975 1537499.261 750699.0818 510946.9119 679260.1917 0 684424.929 754031.3119 724115.1111 689023.9333 737381.4976 553208.8574 892999.7922 903792.2393 793525.4804 606099.9662 0 837815.7638 904341.1503 807747.433 678247.7598 773748.409 933444.0413 808411.1729 908044.5629 705612.6762 3522393.076 1562145.404 2124620.885 2377603.786 1636428.319 1527047.643 509506.6146 649068.9867 306593.4709 1189697.004 932478.2358 340856.3048 0 1530099.362 647504.0722 640476.9558 808126.855 802124.3128 593907.775 628070.7361 752446.0668 412681.4714 540479.7073 771171.3193 499799.443 643652.4646 2460887.46 1393212.138 918159.206 1694526.394 1375817.701 923722.4429 738186.495 665626.2078 618540.3221 804385.8688 512768.4895 903574.4847 1315563.262 1453099.371 1201513.901 1176108.77 673865.2129 2028730.227 2006201.255 2028448.902 1233478.922 1129927.648 1096076.407 1505151.562 892832.8889 462932.9701 510493.5034 0 348230.1295 377693.6203 1392840.337 268.9811_39.9 - - - - - 268.9811 39.9 4 269.0262_198.7 849110.3331 0 606249.8508 0 1262939.984 1400858.712 1269340.152 1112335.036 766348.3932 1367661.898 0 635174.2305 1323994.421 1082238.734 1221850.55 0 0 1014108.759 941142.2979 1375716.741 0 1171060.173 1487680.145 986297.3791 1410017.046 818861.5043 1180459.044 1308789.455 1427310.029 487651.8945 1218474.444 1281174.607 1438010.787 844277.9492 377406.1907 605245.7457 884179.9852 1140313.487 1122380.935 1271533.334 1383603.395 1850671.313 1595744.228 802965.5045 943534.2497 1241532.874 393472.6179 571715.1621 0 0 232955.1084 355644.8384 746822.7958 746139.3134 642809.9659 1320947.488 1421708.665 1372538.824 1443417.342 345302.3617 1341243.944 1392205.234 1095271.515 2094696.759 2329835.433 2782737.279 1272645.155 1345422.538 793706.3641 1113263.978 987047.9206 1027060.678 1552582.872 1230296.508 965626.0492 1020989.216 1011853.943 1334263.809 1078015.696 800448.2217 1199772.079 1084400.954 1240081.457 1046597.588 1323111.894 1102616.702 864468.4692 981234.6395 1412994.059 1179216.352 975922.179 1070011.564 781136.5034 1280225.076 341882.7685 309982.3781 0 0 370800.1788 471888.0152 692915.8535 739585.4335 987957.5345 1061895.658 1135798.64 1396041.2 1239147.534 1226556.116 1423489.802 276805.2723 635868.2715 153361.1934 952078.4245 720247.7982 1698175.811 1675605.817 1329110.143 1103508.745 1705203.891 1503021.697 1898500.178 1946197.577 1494490.472 1005083.022 0 0 1340289.714 1178129.425 781596.6781 0 1346329.464 970528.4473 1008923.305 1374016.454 790576.4186 1506405.493 1070143.209 1149194.706 1042881.549 1534877.567 1326741.848 1958420.907 506090.0809 328663.7628 0 0 86570.34544 213079.7398 594098.6467 723689.1654 825648.1342 787214.3747 1108375.629 1178615.002 1437781.642 1280760.219 893687.0467 740578.1276 0 1417408.787 1201505.253 1402399.657 822360.0879 1106712.87 893802.9672 1395544.1 1455514.166 1576178.247 1847990.566 813117.8222 0 1286997.41 1757855.68 1209848.211 797239.6579 835547.7137 1587830.11 1638715.917 1662599.245 1408485.487 1219276.91 1582210.178 1252773.155 1283631.283 1476775.992 1901750.39 1785208.872 512539.6673 177502.8317 0 0 269.0262_198.7 C18693 Terbufos M-H2O-H Unique NA 269.0262 198.7 4 269.0433_190 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106153.7818 0 0 62664.00188 0 0 0 0 133786.3735 0 0 0 0 0 70426.11549 0 0 0 0 0 0 0 84631.98389 0 0 0 77848.14626 69141.56697 84517.64567 145778.4752 0 0 0 640395.591 82403.42194 120549.3356 0 0 0 142724.4052 131639.4533 107624.2962 0 104758.953 133022.5324 0 0 0 0 154387.9359 85525.33726 117138.8196 101040.8948 180456.3594 84791.09308 89437.63269 216331.6952 0 120083.3729 0 129088.1959 0 93654.71522 0 0 0 0 0 0 0 0 0 0 0 0 132081.6435 0 272910.5697 0 191468.5335 0 59953.6707 77835.28246 0 0 0 458867.5092 130418.4607 149362.9277 56302.97644 106993.3056 155004.3288 139426.9682 0 0 86907.29764 261044.2157 0 0 0 0 97568.20361 0 0 57114.59687 0 111607.0003 177200.8695 0 110581.291 0 0 0 0 0 0 0 0 0 0 0 0 0 0 119902.4756 0 0 0 0 0 0 0 111585.2977 0 0 0 87932.05999 91536.8162 0 0 0 0 0 0 0 86105.48434 0 0 225672.4473 0 115831.7871 94706.01663 0 0 0 0 0 0 0 0 269.0433_190 C01477;C02495;C06563;C08730;C10023;C10037;C10044;C10113;C10294;C10343;C10369;C10376;C10379;C10397;C14313;C14314;C15222;C16796 Apigenin;457-Trihydroxyflavone;574-Trihydroxyflavone;2-Hydroxydaidzein;3-(24-Dihydroxyphenyl)-7-hydroxychromen-4-one;Genistein;574-Trihydroxyisoflavone;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;347-Trihydroxyisoflavone;467-Trihydroxyisoflavone;6-Hydroxydaidzein;364-Trihydroxyflavone;36-Dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one;Islandicin;Funiculosin M-H;M-H;M-H;M-H;M-H;M-H;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=KZNIFHPLKGYRTM-UHFFFAOYSA-N;InChIKey=ZCTNPCRBEWXCGP-UHFFFAOYSA-N;InChIKey=TZBJGXHYKVUXJN-UHFFFAOYSA-N;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;InChIKey=DDKGKOOLFLYZDL-UHFFFAOYSA-N;InChIKey=GYLUFQJZYAJQDI-UHFFFAOYSA-N;NA;NA 269.0433 190 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 269.0472_130.6 0 0 0 0 0 0 0 0 0 0 0 0 0 82900.06006 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 428624.0718 120794.0698 0 450303.6072 0 0 271335.1896 0 0 0 0 0 0 106554.6283 0 0 0 0 0 0 0 0 0 206388.1131 381571.5544 0 0 144844.4721 379767.4252 740091.1035 0 0 0 0 150252.7919 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173133.0551 0 0 0 0 86725.47832 0 0 0 0 0 0 214236.2925 0 0 191699.5494 82203.72088 78495.22799 0 708232.9983 0 0 0 0 0 0 0 184755.9549 0 99548.79289 0 0 0 0 0 0 245839.3871 0 0 0 0 0 0 347120.4371 0 0 0 524942.992 0 195303.4521 0 0 0 65064.07697 0 0 0 0 0 0 0 337629.7035 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333126.3703 0 0 0 0 0 0 0 0 0 144557.1205 0 378452.2606 269.0472_130.6 C01477;C02495;C06563;C07486;C08730;C10023;C10037;C10044;C10113;C10294;C10343;C10369;C10376;C10379;C10397;C14313;C14314;C15222;C16796 Apigenin;457-Trihydroxyflavone;574-Trihydroxyflavone;2-Hydroxydaidzein;3-(24-Dihydroxyphenyl)-7-hydroxychromen-4-one;Genistein;574-Trihydroxyisoflavone;Nordazepam;Desmethyldiazepam;7-Chloro-13-dihydro-5-phenyl-(2H)-14-benzodiazepin-2-one;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;347-Trihydroxyisoflavone;467-Trihydroxyisoflavone;6-Hydroxydaidzein;364-Trihydroxyflavone;36-Dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one;Islandicin;Funiculosin M-H;M-H;M-H;M-H;M-H;M-H;M-H;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=KZNIFHPLKGYRTM-UHFFFAOYSA-N;InChIKey=ZCTNPCRBEWXCGP-UHFFFAOYSA-N;InChIKey=TZBJGXHYKVUXJN-UHFFFAOYSA-N;InChIKey=AKPLHCDWDRPJGD-UHFFFAOYSA-N;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;InChIKey=DDKGKOOLFLYZDL-UHFFFAOYSA-N;InChIKey=GYLUFQJZYAJQDI-UHFFFAOYSA-N;NA;NA 269.0472 130.6 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 269.053_22.4 0 0 0 0 1743118.161 1539878.624 1827419.142 640951.3732 1610670.7 2541105.237 0 3745132.928 4211475.095 937086.6709 1262117.07 1356569.165 1918645.591 1297974.783 535442.5549 0 556887.1812 723396.8491 1278198.516 1537435.966 723353.7531 1260597.046 832106.4324 905231.6412 602671.5987 2049838.865 2930102.604 835016.0025 8231922.27 0 3984494.109 1935266.569 5898817.365 1039924.971 842209.45 909937.6684 557636.5978 2621094.364 1079440.122 818083.5907 1220047.593 0 0 0 0 0 0 0 855411.9388 2308210.929 1705393.69 1619516.237 1037749.83 1114519.707 658081.3947 3114959.934 739296.7163 1193619.713 1360616.876 555149.8709 1409051.987 894964.5975 1827978.593 1385121.734 1998539.923 4138736.919 809862.6563 7678900.311 746824.6789 1470261.794 3352477.107 1056096.368 1095151.599 1195935.624 1269483.941 1516136.029 1138528.387 1316698.605 963359.2923 3009305.371 0 7633419.768 1676502.599 1424301.947 1489270.892 1020595.93 1131886.545 1760216.931 727804.1766 672574.5897 0 0 0 0 0 0 410505.5671 774157.7788 405945.3678 1955947.262 7802468.449 1225976.627 2806544.473 1427722.615 1108742.831 2244862.327 1863573.401 0 2274051.236 2103374.398 2057480.795 841598.8022 1790204.708 0 1232235.425 288900.8237 522212.0417 1985038.477 1180814.992 1972520.879 0 0 888859.6303 351308.1509 2315500.007 3222580.557 1764239.21 1912537.738 5387659.038 2330131.035 2944306.775 408990.0827 2184577.268 0 0 1911982.502 1138410.882 0 0 0 0 0 0 0 2157409.192 316370.0688 1200365.211 685911.9831 167820.9875 1837833.787 1509983.858 221759.382 1265270.999 1515804.389 3053801.109 3148047.657 1329406.582 0 869520.9043 2051204.285 1355332.147 2234938.986 2381507.947 387674.0419 226521.6589 4050468.703 833022.1067 2004419.011 778083.4296 927085.4202 3200075.55 5821561.545 1581739.187 1201243.596 3484369.578 1583926.092 2420002.91 4861594.617 2509708.46 797255.987 1259331.934 1965556.286 561777.5611 0 0 0 0 269.053_22.4 C07905 Leflunomide M-H Unique InChIKey=VHOGYURTWQBHIL-UHFFFAOYSA-N 269.053 22.4 3 269.075_31.4 2666760.861 7423817.277 14082471.71 13301057.43 0 0 0 0 0 0 0 0 555328.2052 735807.9958 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3824192.025 5166842.409 0 0 0 0 0 0 0 0 0 0 0 10065696.2 12781639.79 9223560.012 2879697.007 3788680.691 3985038.771 0 0 1476309.029 0 0 0 2263107.412 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 12367568.77 48953441.7 0 0 0 0 0 0 2332824.336 3140522.299 2416635.712 3048210.768 3748793.477 3826057.068 0 0 0 52766178.87 0 0 0 0 0 8748131.466 3807443.191 18701389.16 0 9606445.218 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 2849692.74 3428687.121 2828001.327 4249202.799 8216357.525 8825356.309 0 0 0 0 0 0 0 0 33779227.8 0 0 0 0 0 0 0 0 0 0 0 0 0 9709405.089 0 0 0 846739.94 0 0 0 12722743.46 0 0 0 0 0 0 0 0 4635367.934 6327668.248 3531095.796 2257213.868 269.075_31.4 C10548;C15230;C17781 Cleistanthin A;Iprobenfos;IBP;Kitazin P;S-Benzyl OO-diisopropyl phosphorothioate;2-o-p-Coumaroylaloesin M-2H;M-H2O-H;M-2H Multiple NA;InChIKey=FCOAHACKGGIURQ-UHFFFAOYSA-N;NA 269.075 31.4 4;4;4 269.0863_32.2 66456125.22 125427192.2 51751057.79 51367919.79 108777077.4 104742452.6 37463293.46 149128143.2 26038802.04 111300368.1 248794144.1 208832723.8 88758898.41 128694256.6 106894616.7 236992830.9 214457667.7 104082788.4 167365231.2 178152131.2 276948301.6 75339422.53 88302925.99 95328888.61 104883320.6 98064314.88 31257962.6 244300896.9 116143893.4 70357358.1 55036880.72 78270152.02 85369577.09 64927218.27 15385876.17 99423017.7 224866927.5 79387680.53 39213253.31 31840044.28 60220152.99 73457536.33 244422505 136172832.6 67459572.95 70895504.01 52776364.81 59178189.71 152928810.7 145961059.2 57313193.9 47386353.69 51732660.82 53926147.28 81885196.71 290884663.8 140748806.2 43256908.64 5829862.602 316902291.7 122917935.1 60030060.32 109082435.5 82079672.93 130873608.5 64841053.37 117702561.3 207763380.7 101744285.1 118108317.1 45360707.62 70414118.33 58333978.58 54083255.36 70453648.83 194242787.8 75986049.79 98693549.98 107459173.4 44414962.92 78564859.26 91544972.42 195328485.2 100062067.1 123918340.8 116900817.2 96903973.75 38260069.68 100049253.2 163979800.5 109289768.1 259226767.4 123742733.4 134453262 46026212.77 46062191.55 134880503.2 103381696.7 65869301.12 62682501.96 56598568.17 55757103.03 133962624.3 50727690.08 93881974.32 57317125.97 74815648.79 59443400.28 107658670.3 78573265.1 52942698.95 231072453.4 72536828.19 249261570 63941581.03 107637263.3 125503171.4 121847908.7 69086279.68 124825726.7 56317303.12 52561711.83 120581647 95106482.3 354359438.2 197532820 66941514.89 52105537.82 175083113.8 340191850.1 116064247.4 111135121.5 118972617.9 64152999.99 141621380.3 93497721.22 146418926.1 86495362.45 135768790.4 67513111.13 84655169.17 89948315.2 63729648.85 63001274.03 97771701.26 78249617.34 48226090.12 51759718.5 44929620.72 33603059.04 125746838.4 32812401.7 41796872.14 45102811.76 96251278.52 71311277.75 46700043.86 122759398.4 232472567 122737709 104725324.8 196964803.3 180444530.1 170964243.9 225611846 97111453.26 146244822.5 32059489.69 35266268.11 90947180.94 269584608.4 106936514.3 60246392.82 203010780.4 264029339.4 86417597.82 190832226.9 90300239.47 96243842.96 240591524.2 127166384.1 123933077.4 65522935.5 113185321.1 75533187.21 93295123.61 79604665.81 53681573.87 47507425.73 85383628.84 103298226.1 269.0863_32.2 C07423 Pentobarbital sodium M+Na-2H Unique NA 269.0863 32.2 4 269.1203_63.2 0 187944.5265 0 0 438790.5082 386401.1935 906219.9269 1544200.539 0 0 0 719338.702 498745.3267 0 483064.3398 0 0 0 0 0 0 0 3658627.116 2151965.071 349500.6842 0 519358.4189 0 0 0 0 0 0 0 458712.9092 0 0 0 0 0 0 338905.3816 0 0 0 0 0 261640.5301 0 0 0 0 431599.5979 409811.3427 0 1231708.659 572559.541 111893.2611 103003.209 1058832.282 1234476.495 0 584485.3419 1318926.122 119839.353 57824.39285 963721.4339 4459968.458 0 0 611327.1452 109989.2302 456485.0607 390189.8599 0 0 631865.5383 2156525.478 435187.084 1307266.444 798519.6552 547084.5505 119574.4236 353509.4697 0 697550.1287 1485420.725 118625.0932 0 0 0 969610.7429 337229.4387 0 0 0 0 0 0 293586.7865 0 170617.897 2696901.479 0 0 484674.989 212125.7189 0 0 321153.2315 173036.0563 0 0 0 207645.6838 0 374314.9824 1998557.248 418455.4317 0 222342.7751 105046.5028 0 0 0 0 1405006.689 1111779.968 1890283.864 0 0 288023.6241 257817.8892 491830.1644 0 172226.0903 0 0 0 0 0 0 240209.9331 253804.227 2280802.316 421938.0184 0 0 265540.073 267858.8448 4012918.974 1066863.99 396851.4365 177087.4654 0 221901.1411 0 1566107.665 1044794.32 1635301.464 0 0 0 2477249.064 0 1205151.762 792405.0068 259505.2256 249094.8131 0 1282286.055 0 207583.4483 0 804949.2576 0 345612.3133 270778.8745 312440.2338 0 0 0 262739.0663 533877.5652 351297.5148 0 0 0 220845.2923 475118.2394 0 269.1203_63.2 C09942;C11166 Karwinaphthol B;SDS;Sodium lauryl sulfate;Sodium dodecyl sulfate M-H2O-H;M-H2O-H Multiple NA;NA 269.1203 63.2 4;4 269.1296_53.5 0 164783.2896 0 0 0 0 0 0 0 0 0 325761.5471 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183517.3719 325161.2112 180678.9384 270500.9251 0 264726.5715 0 445914.6075 0 201596.8978 189793.939 395796.4125 279437.934 606785.4848 197991.1501 322813.5129 0 0 0 310787.7499 0 0 0 0 285137.7576 0 0 190055.5806 0 0 0 0 310800.9578 0 731452.6551 0 0 0 0 42821.826 0 0 0 0 0 0 0 0 0 0 171602.9547 192517.4506 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 513180.5801 406436.9994 0 0 204385.4747 0 0 0 0 803341.1353 0 0 390091.559 0 0 43119.93823 0 0 0 0 0 0 0 0 427531.8612 97944.31769 758133.6905 0 273046.2521 0 0 0 0 305345.5308 0 0 0 0 0 167781.5066 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274847.1948 0 0 0 0 0 0 269.1296_53.5 C07445;C11494;C11495 Pindolol;Methyl 2-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-p-toluate;Methyl 6-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-m-toluate M+Na-2H;M-H2O-H;M-H2O-H Multiple InChIKey=JZQKKSLKJUAGIC-UHFFFAOYSA-N;NA;NA 269.1296 53.5 4;4;4 269.1665_267.2 996164.48 854711.2781 797446.0554 747063.9874 135782.9705 136029.858 96400.28942 0 98318.15618 0 66171.34557 61326.46427 139304.054 528574.7161 0 0 69102.13969 126669.8638 0 51661.67389 64215.27806 0 0 131815.0867 134177.594 125033.0358 0 53541.06992 0 0 0 246647.4935 0 0 94946.50107 94918.01924 130789.2007 0 0 0 0 0 100325.248 111948.5356 166203.0531 199714.6969 894605.2823 854659.7139 676948.4635 396465.6153 872151.278 919213.3559 82708.37405 0 111767.8306 0 74657.28668 0 129678.4674 0 0 430500.9451 0 98061.07686 0 417548.3369 316005.3013 239876.969 0 0 576031.6942 0 100593.0938 0 0 0 0 349164.7601 0 0 0 268547.4563 0 0 0 578890.0118 0 0 0 0 0 0 205777.2713 50737.2786 829753.0058 858051.5189 517267.4025 387676.196 597917.2255 661447.9318 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 456533.7328 0 0 0 0 0 0 0 0 0 0 0 262812.1578 0 0 0 0 0 0 0 0 0 0 442892.9482 0 0 0 720119.5011 752135.0207 451014.7844 435642.8224 448553.8426 722100.7584 0 0 0 0 0 0 0 0 0 0 98930.92503 0 0 0 0 125231.3025 0 742991.8287 0 0 0 0 0 0 0 0 0 0 0 275300.9329 0 0 0 0 0 471106.4244 0 0 0 613159.9551 620633.7807 382059.3764 739833.7497 269.1665_267.2 - - - - - 269.1665 267.2 4 269.1742_179.1 791734.6009 805112.598 695724.6964 707662.9214 573647.2492 203949.5063 274650.7883 239374.5309 286508.6422 242489.201 184442.5756 279017.5442 258588.3027 280726.525 301218.8659 214773.1285 241631.141 289354.7943 258967.1295 250815.0996 234398.4282 247322.0634 330380.9282 251846.3375 376082.1761 217973.4664 309645.171 290620.9278 343425.4656 321496.5767 241212.0135 375409.0389 324064.5387 227419.4948 270841.3339 1165961.799 297119.7069 354188.9822 261119.4183 376749.7864 296115.6432 362230.9335 252855.2373 258783.8188 243562.3516 273963.6035 508199.4541 515324.6215 597944.0933 602506.4612 783633.9807 782863.3739 199073.0143 447510.5427 323437.0187 256446.9648 361508.1784 372832.6478 200348.9562 426259.3227 276105.7783 283432.167 864245.1995 304841.0377 322438.3711 283432.5549 286433.5393 286665.846 239209.7262 400480.254 356361.75 249341.6359 142770.6223 249933.4558 101381.6257 245578.5768 392530.2437 185586.8122 257681.7973 320187.8267 225094.861 363906.096 236368.5254 344564.135 351976.6207 296384.7228 417688.0179 222328.5103 356930.3004 205003.6234 368967.2031 313409.8216 228270.7541 546142.793 723522.7663 526115.1586 625714.2549 643831.8069 527484.2356 671451.2787 410343.1243 444085.7852 358695.5773 554549.2527 281644.9819 194266.7376 134595.8778 370694.4977 273054.6554 218751.1216 261073.4106 154196.2231 193112.7091 186606.4717 340024.1297 313467.5178 345034.6884 404711.5951 219659.0877 278467.1007 242308.0034 470979.1632 320326.5689 343227.1289 331611.4893 285196.3758 320388.4333 327129.3371 562361.389 408709.9948 374971.9854 363614.0369 549375.8928 385294.9827 417068.6783 273338.3948 217540.8103 248589.3424 214639.6913 344979.8011 571054.5128 326319.9821 692358.2206 405278.6087 579782.9878 510570.0847 593537.3304 729818.8794 201661.3382 238971.298 314335.3937 317877.0692 577908.9984 375290.8087 350181.3904 410822.084 434357.8956 213995.7 451382.9626 283320.4968 494865.8294 380562.179 98110.80814 296996.4537 198758.0127 416410.7205 316378.9617 330291.1716 146667.8142 242105.1506 356410.0734 260887.9065 277401.4453 365094.6009 184385.5969 187413.6234 123808.9504 389832.4613 294079.9795 405445.0997 255921.9262 315013.614 287900.4982 413534.1166 137143.0402 352302.1541 338407.3344 722457.7085 449996.8314 781995.1808 748377.6827 269.1742_179.1 C16506 (10S)-Juvenile hormone III acid diol M-H Multiple NA 269.1742 179.1 3 269.1742_74.5 615772.1779 523284.614 521901.7078 468178.0822 213884.2941 64563.69374 193792.5569 183884.8241 154483.8139 32720.4777 144367.91 164726.2455 231072.9858 130359.9543 79267.48783 130311.7164 156227.6017 169276.3451 150483.4202 247025.0328 116673.5417 139790.0801 150975.0858 163095.4428 268094.6841 162582.8827 130438.6311 139896.8742 234403.4658 405608.603 221410.9569 182618.9013 218332.7587 133537.2079 260528.554 444904.4482 235414.6563 104278.2028 178999.5098 121368.097 296541.1254 198590.295 207031.1565 172498.2252 270385.3403 178857.1176 427551.438 452051.3986 520337.7159 494325.2523 370574.0515 360906.7183 306199.7879 203585.8982 262588.3012 73521.99195 119139.0404 266831.2541 352674.3924 189139.2749 259149.589 523384.5459 390708.7143 173185.231 216965.6825 152346.8576 171647.5717 261914.564 320142.4345 149603.1026 120328.4253 271326.1953 197592.2896 259871.0713 300658.432 147008.9491 290678.3681 152015.8245 195985.9303 271529.3775 369427.1067 168469.8663 200634.717 203823.2977 161417.9067 121204.2837 187214.0841 241877.5135 134527.8348 272815.8442 127399.483 163030.1015 209556.1647 380903.4508 328198.6338 234140.6761 295749.4342 624246.591 305089.2518 289014.9021 152346.4314 351787.3874 278097.2611 300722.8185 305853.9339 156800.1043 281645.3776 151709.7156 282178.1625 231879.166 242401.7805 231478.1307 133040.6541 298950.8745 162072.3166 330679.3993 237143.5889 232213.4363 169044.8117 186174.494 215231.0821 237558.1998 198451.6936 251134.647 225796.8713 283253.0796 0 321718.6414 326590.2634 363947.9708 246346.7038 256746.0256 104927.2334 310511.9079 221752.2456 152342.6481 83098.18282 211766.1994 195982.2776 251536.1274 278906.2307 227945.3702 225722.5396 244875.2025 254443.077 359688.9269 199858.0481 215636.886 219951.4363 175214.3387 95589.37241 232391.6005 176490.4414 285959.9284 127690.9609 248491.019 217993.7466 308340.6333 193172.2196 197492.7066 152244.7721 255293.3194 182142.4401 173706.9883 249156.7748 257701.6312 123862.9354 206504.5814 227254.9619 147292.4531 191946.72 201038.0332 152048.8618 247447.2947 171338.2544 213358.8985 217313.0077 165739.9685 280642.6452 202297.174 207566.1157 243326.3932 232786.8135 217325.7291 232585.5319 218707.2786 198906.7664 285123.9878 196201.3381 376906.4194 1034072.192 269.1742_74.5 C16506 (10S)-Juvenile hormone III acid diol M-H Multiple NA 269.1742 74.5 3 269.2106_290.6 968809.7342 951347.4381 2062220.065 2174124.022 1776153.393 1805419.239 1624933.943 1498975.385 1129975.592 1089039.35 1691304.514 1682611.237 1745351.227 1513169.652 914584.7604 1625047.316 1477596.906 1464405.143 1209228.924 787235.0953 1416371.527 1690657.324 1598672.475 1284319.064 1854619.87 1925845.93 1105874.96 1546334.796 1426072.133 1294973.207 1092468.755 1541645.506 1184024.476 1261429.591 1233915.958 1489351.97 1291956.045 1144533.134 1139506.862 955594.5738 1278677.444 1518171.802 1524908.796 1498347.735 1396655.285 1488284.336 1085807.262 3078126.382 1178464.147 1536847.479 805831.9363 1594306.777 1890572.864 2327270.824 1753898.076 1808831.687 1780736.157 1732076.761 1849286.227 1689858.668 1678255.837 2102409.835 2065551.245 1657534.928 1626123.295 1698689.457 815852.0722 1552194.37 1725140.889 1372533.401 1612566.005 1235897.687 1795853.813 1688915.675 1358370.646 1109485.296 1476221.303 1494971.751 1439565.899 1268828.381 1002925.992 852716.2437 950450.7127 1406809.366 1402835.697 966184.998 1498942.07 1349372.024 848897.7555 1109779.284 974733.7079 1323430.79 1679743.637 1681296.189 651140.925 1306746.814 1191791.748 1084113.976 786540.4994 1673422.211 1174884.214 1854554.512 1627771.339 1543915.71 1528609.325 1530409.075 1535181.103 1779844.887 1513043.861 1716484.59 1693673.19 1441020.285 1648516.088 1367375.048 1693126.04 1654581.212 1187399.17 831190.4872 1769818.565 1387188.86 1456085.998 1322229.45 1562595.647 1554862.384 1750914.982 1358794.14 1708083.151 1128567.468 917398.0779 1332436.161 1573581.436 1309360.159 1053133.525 1845070.738 1398125.87 1044134.777 1697648.193 1609494.517 1712019.499 1567241.127 1393988.425 1804770.797 1059280.1 1117257.715 1022889.127 909184.9058 1517308.436 947814.5225 1548331.957 1321588.948 1492817.252 1470577.022 1256727.336 1392543.01 1576673.613 1686879.847 1324503.831 1148790.402 1251567.743 1544403.032 1358142.862 1028264.202 1629116.528 1058801.779 1535013.97 1595316.297 1758502.911 1402610.442 1436708.094 1486958.212 1504047.436 1382157.471 1351854.865 1343998.185 1741638.119 1514482.546 849069.1505 1306744.824 2228424.372 1548705.49 889472.365 1590615.716 1377127.463 1478813.869 1424489.629 1585514.671 1761937.695 1305521.182 1324956.208 1301049.717 2046152.846 269.2106_290.6 C19614 16-Oxo-palmitate M-H Unique NA 269.2106 290.6 3 269.2382_242.4 985451.6124 988729.1997 931281.2514 936469.8342 0 0 665358.3467 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323550.346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 617150.542 660444.6725 499884.8487 526644.1887 913397.363 744049.4405 531133.4904 620448.1163 0 0 0 0 0 0 0 0 0 0 0 0 416086.8031 676666.8653 0 0 0 0 649114.3078 304249.9872 0 0 0 734895.0001 0 0 0 1859972.073 0 0 0 0 0 0 0 0 0 0 621825.0664 587488.2903 782523.2169 786107.7302 1250751.777 515935.3757 719999.9533 822013.7913 0 0 0 0 0 300943.4853 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2497799.796 0 0 0 0 0 0 0 0 0 0 1571959.122 0 0 0 0 0 0 694132.3977 728383.5133 439567.1915 543621.1913 768412.9087 545247.4648 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 109798.3359 0 0 0 0 0 0 0 0 0 0 0 0 0 247505.5626 0 0 0 0 0 1586861.154 0 0 0 815441.9313 721657.1937 531915.7658 942461.148 269.2382_242.4 - - - - - 269.2382 242.4 4 269.2471_274 150820084.7 129382674 128758196.8 126433364.8 33115895.51 36135139.09 31792758.49 27236727.38 31763304.93 25544514.62 27978271.82 26863996.93 35866945.34 25981009.13 25962705.82 25502963.51 25544069.89 27409426.92 25331579.14 27679242.49 24905954.1 26716449.04 26023558.02 33937512.48 37590765.32 37731155.29 28438447.4 24564986.99 28139477.6 26302173.58 24156251.04 29575507.8 26738261.9 25163068.83 32534165.33 27574071.74 35688305.47 26725513.48 24929383.9 27687966.61 30775722.6 33079453.09 29598523.11 30011791.04 36367065.33 39804804.33 145999042.5 138047229.2 106887799.4 87908346.11 143959304.7 149182384 30726281.49 32713706.61 43229058.54 33845958.72 27577832.77 28898164.9 32190655.51 31778536.89 32028363.52 30031146.42 38510330.98 36196957.34 23414897.27 27744411.42 64364779.95 61087802.86 29307082.37 27574906.17 25578008.51 25990153.68 35955988.68 34389117.1 28875871.65 29042209.78 25732009.58 34683016.66 22449324.81 27360966.66 26038662.14 35616223.35 24642374.96 28952044.41 25683306.61 26791748.3 25967010.58 31429257.87 28815627.24 26023491.26 27042029.79 36192179.17 33773973.12 35237870.6 160974778.4 168626741.6 88185725.2 104838809 143532483.2 150065101.1 22812032.41 22063392.1 28531144.06 27781401.45 31208859.47 30221647.28 29857396.99 30726612.55 26197362.07 31310655.24 26465704.92 26936273.41 24293482.89 29092413.44 29517799.93 40577712.76 29658388.97 30254095.07 30501706.63 31646166.38 34578740.05 32780375.59 31521599.18 28599266.17 24625409.92 29768242.41 29995479.79 49005491.56 32251633.4 28347201.25 25824163.71 33378308.37 32099512.98 29881053.17 33348990.34 38353849.99 33030037.17 38530489.73 33956922.27 34498832.37 32102749.4 29338473.99 154778846.5 152678096.7 111086310 93830895.97 128785963 121063603 28366750.56 27995050.95 29029346.69 29687856.71 36499427.47 34287184.29 31705259.83 29401707.2 28153932.21 29984098.35 45021462.8 29149534.93 30916842.81 30031717.74 38234125.61 62900259.21 29654683.78 33704858.9 28653571.74 36977592.55 37967843.83 18041729.77 20196553.81 16284717.21 18416117.18 26366706.07 22304150.77 20083884.71 17900379.14 56089163.23 19990390.11 18863424.86 17470641.09 24474837.42 18120701.39 43424519.18 43269709.54 20566291.55 21772940.94 140830332 143527191.3 105733130.8 141437573.4 269.2471_274 NA Methyl palmitate M-H Unique NA 269.2471 274 2 269.3277_267.9 789963.467 837253.89 901171.1079 843727.716 594296.086 73253.76102 990732.4223 0 156824.7314 195752.6547 313398.1029 0 232875.1781 0 0 37338.48041 0 0 0 259383.8778 0 752878.6555 0 111990.8158 148032.9316 90138.84392 0 0 316912.2369 0 0 0 0 0 220620.5016 0 123944.1049 0 66509.17893 0 70426.44551 100398.6375 0 0 194339.7665 86556.36671 844498.5782 819165.7203 650706.4795 305467.0241 641199.9999 766925.8951 124372.721 178181.3363 203017.1356 220047.7261 0 0 0 0 0 222829.2422 319553.1081 0 0 0 291916.0485 264066.235 0 0 0 0 84167.46395 0 0 0 0 0 0 0 0 225343.4055 0 0 0 628373.9189 0 498173.3408 0 0 0 0 0 0 778975.5048 891994.1872 318207.2783 429431.0045 472821.2207 421518.4787 231953.2934 0 939405.2778 0 0 0 0 804629.2139 448797.4111 0 0 0 0 0 0 433286.8768 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 91625.87292 0 0 136271.5682 0 0 539893.4408 0 479097.62 322010.7593 266394.4121 247655.3669 421029.9884 364740.0242 0 0 0 0 0 0 0 0 0 0 667060.4883 0 0 0 0 137480.7114 0 579397.0721 0 0 0 0 0 0 0 0 0 0 0 131858.9694 0 0 0 0 0 1626737.241 324080.1533 0 0 405897.4541 372507.3376 700471.505 395192.5203 269.3277_267.9 - - - - - 269.3277 267.9 4 269.6267_52.9 1222642.268 817537.5851 768823.9324 774334.1399 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 784292.0436 800936.9834 829706.5164 625699.0803 1127598.268 1161193.791 0 0 0 0 523443.9022 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 912501.4024 937294.2759 504698.1854 630169.9993 851365.7105 855234.7256 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 686939.0414 681915.6491 601903.7561 603290.7972 781089.1637 851034.8178 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 823251.8294 765237.7877 656880.2099 1569275.499 269.6267_52.9 - - - - - 269.6267 52.9 4 269.8993_198.6 655937.099 51143.74071 30172.78016 179468.7034 127250.8083 442979.5261 514752.1687 830787.8318 519443.1263 918879.6514 873593.0676 813271.1218 580804.9175 734610.8047 623801.0644 723147.2152 661221.6164 759176.3479 852374.1706 632956.3656 829166.3275 882351.1747 754707.0455 606968.659 1008110.491 958563.8632 835729.7011 877118.7239 811627.7991 114358.1131 764826.8195 968150.078 1013558.646 1029071.534 835474.8224 0 895018.2477 1080205.947 1148053.26 1129787.782 1273467.944 1241018.022 1233148.519 1037193.932 1177899.353 1239819.002 439607.5904 1222929.075 179405.2317 118543.3512 60430.89062 122140.2223 133953.2036 93622.57777 524148.5208 546709.9106 638502.25 784906.5574 767382.0471 534720.8652 803473.5934 781755.3582 905685.8354 1687932.543 1643757.486 903351.0188 1207643.164 1079170.929 1089615.083 1043495.448 902898.7328 1039650.386 721329.4985 918607.7996 795438.9015 1064534.309 966780.6753 907308.8369 779995.978 746623.8173 937416.7267 1007525.477 865851.9053 757614.1168 773315.6245 992002.8678 943070.9325 987636.5434 720055.1605 1044268.68 957889.6005 801774.686 1044188.995 968146.3525 308439.5625 288989.0568 151473.3045 19947.22807 0 0 178800.0391 131510.21 318526.1072 642529.2182 881645.8687 1006463.258 624929.496 931541.0481 989334.2931 929339.8875 1173681.214 976799.263 1108496.704 1022455.783 906170.8797 1050094.784 1026726.807 833077.2702 1032130.224 702037.7871 935834.5065 868277.0824 1002888.808 931019.1689 1061545.6 1061415.406 994841.7918 1117455.813 736792.9538 1055002.434 1052325.734 972490.3579 1109983.269 820380.7848 1144999.191 1094223.915 1076391.021 1016024.79 1063420.54 1037447.948 972639.6764 970019.6149 246977.3556 117699.3526 33763.23435 22177.4001 94669.12089 133125.0392 305656.0685 276939.4987 449284.1988 625472.0705 765257.8098 898679.207 875606.9051 1041789.206 630761.376 188319.3648 791673.8896 937283.1998 833813.1943 1026182.828 989644.8518 854081.1884 860963.6613 887644.1413 891573.9716 841703.563 809179.7341 943505.9733 875560.3228 825465.0698 1036348.964 1169784.934 1190682.961 1220528.957 1284754.267 551361.6791 1144352.028 1191593.268 1233595.168 1225583.269 1289625.112 1159459.013 1293448.766 1196106.808 1168226.118 209366.2465 193741.9113 288693.0772 259778.7277 269.8993_198.6 - - - - - 269.8993 198.6 4 269.9594_31.6 2206185.622 1459289.439 1220587.815 1688223.639 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 1391486.918 1611414.356 2120169.557 1673835.182 1924787.019 2447535.317 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 1946466.932 1834920.591 1159695.584 1434035.173 2013650.599 1958113.72 0 0 0 0 0 0 0 0 0 0 862462.4694 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 1351908.925 2615302.527 1454861.944 2719161.751 2125180.822 1974965.462 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 1341238.209 2051987.16 1355365.417 1299148.398 269.9594_31.6 - - - - - 269.9594 31.6 4 270.0037_69.1 0 0 0 0 386163.8186 0 0 347394.8552 870586.6356 0 1108651.046 1117642.714 879488.2294 227131.7617 67732.4444 0 688738.5805 433999.9229 0 323878.3193 250954.4162 0 139493.4246 0 327929.6472 250078.505 0 361932.0053 439704.946 0 0 848242.5759 1151932.903 0 0 0 1437298.426 250799.2415 242907.8525 534457.2976 0 696294.7814 351163.9482 912894.3183 69294.42682 426183.8692 0 0 0 0 0 0 0 0 0 0 0 0 0 290599.3174 0 0 0 0 0 0 0 0 0 226578.306 0 0 0 0 1048346.511 186830.5601 511976.2368 0 0 342799.4814 0 0 0 559392.0329 0 554411.1453 923678.1759 0 0 227129.2381 0 552403.3395 434062.6587 0 0 0 0 0 0 0 0 0 0 0 214180.543 201020.6506 0 0 0 1103940.376 32851.40663 0 1048415.514 0 0 0 0 0 0 0 0 0 0 0 443958.6487 408338.5494 0 248465.989 0 991079.03 168543.5013 0 0 0 559905.8183 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271345.5721 0 0 0 455213.4866 251042.966 400433.4016 0 196428.1494 0 475269.0498 914259.6474 958166.7891 704604.1254 0 1213240.369 0 0 0 395380.1999 271444.9242 0 0 793694.7014 894843.9501 1077696.945 713945.1355 0 0 544306.3554 0 0 146302.5202 0 352530.5851 0 0 0 0 0 0 270.0037_69.1 C19005 Mecarphon M-H Unique NA 270.0037 69.1 3 270.0895_25.2 8772900.453 11000059.1 5229184.966 5385314.768 6733606.135 7992755.312 2318768.55 13096370.84 4222278.217 12150308.96 22756477.94 18294945.35 9677997.555 10718350.5 11735833.46 23941653.06 18864528.23 9799763.314 18602983.8 17849470.73 30498063.41 5151068.184 6770303.882 6459703.397 6712607.072 7661674.839 2437100.972 27248107.28 8776120.798 4652387.711 4594641.421 4833208.918 7030350.039 6122217.709 1152350.676 12042558.49 19744373.38 8187057.664 3692221.316 2838201.885 4968606.93 5274320.748 20994585.18 10889162.71 6851817.858 3008939.673 5832734.719 5872036.91 14094214.32 14783924.54 4204893.695 3000627.906 4917410.33 9266591.085 7803169.46 33987183.39 9665046.386 3977218.848 4530729.815 24848019.77 9803016.697 7900163.193 9561638.886 6291291.146 13265266.34 4503428.71 9224066.648 15968607.07 7842225.715 14222483.06 9017946.433 5107095.568 5858501.407 5951715.511 4729646.926 23017793.6 5882944.531 7811440.417 8002390.767 4523461.462 10110244.37 12178567.16 14844364.75 8030411.729 8772721.328 12908781.46 10800921.21 2787835.343 9091517.468 13315981.38 8129243.921 21973315.56 8728792.217 8627862.984 7594290.045 5410139.432 12190415.95 8860367.434 6696349.808 7238521.327 4581565.711 3931604.305 12923634.14 3832051.77 10189580.11 5254854.174 6215238.337 6194983.607 8090365.397 7116719.048 4711348.61 21924500.37 5243138.849 22529950.18 4668737.447 12002268.03 9882482.467 13105439.99 5558305.219 11160436.19 4139437.669 4016207.323 8948922.477 10074946.59 33484394.52 25691154.03 5500759.458 4702949.113 13885734.63 33692415.64 9161225.27 11824326.1 8761534.421 6729131.436 15075163.15 8542275.962 13328341.38 6508402.404 14023207.36 5040247.84 6694859.529 6388865.383 6769939.289 4576449.669 10816340.85 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5362482.531 5615282.968 5388821.977 4390064.111 4946559.43 4215177.272 4607261.144 4743981.689 6026493.634 4343028.302 4429358.774 3860108.694 3603483.943 4562012.767 4788342.442 5194789.441 4251735.449 4391155.174 4353736.731 5567869.627 5061638.787 5425912.629 4782514.821 4496276.69 4427064.981 4131461.421 3923212.493 4158395.517 4200373.691 4289933.578 5204914.411 5317540.557 6022202.255 4175126.302 4130663.331 4104821.043 5517354.207 4972653.903 4028190.756 5009003.915 6797124.693 6862349.933 25934228.66 24132303.84 19006923.23 15803647.57 26623874.05 26655451.4 5001044.415 5949139.368 7744142.24 6008951.675 5134132.667 4645524.382 5603065.028 5720321.171 5073580.783 5299104.228 7601368.247 5180201.281 4492555.595 4944556.961 11450460.7 9906990.65 4783592.294 4574104.808 4695059.212 4723070.13 6532645.813 6256077.904 4892794.259 4146231.682 4202005.469 5716898.393 3761093.553 4385264.868 3843076.757 5156539.42 3515223.955 4471616.563 4355562.184 3567899.602 3720288.083 4776842.757 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2950566.138 4213965.964 3425343.624 3032221.388 3171843.156 8804192.913 3502824.547 3640553.016 3560218.724 3792637.918 3245312.969 6859952.443 7177163.888 3391994.351 3640078.24 25920127.19 24292773.18 18617307.34 26141438.66 270.2504_264.4 C16995 Methyl palmitate M_[-0] Unique NA 270.2504 264.4 2 270.7148_29.4 0 1786793.485 0 339005.1936 1101560.332 1437046.044 4001512.873 3914914.539 2380187.345 3895643.016 4155263.158 3332029.144 3263172.067 3024056.632 3503624.443 4205958.61 3273550.836 3462396.986 4326699.923 3205007.929 2520229.782 3933653.696 1777253.623 3988285.207 2079377.435 2526118.612 3589895.18 2900713.761 4316194.508 3900167.287 3801934.264 4593637.845 3326150.842 3621651.895 4559202.058 1433118.835 3257025.98 3292277.023 3208562.833 3689000.374 4741804.926 0 3885369.683 3913452.783 2578180.607 1057553.403 0 598001.7244 0 1540674.784 0 0 1658964.521 1660127.273 4045165.388 3595413.468 3894688.723 3757667.057 4204429.876 3235817.091 2813049.225 3261482.681 4347079.836 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2558753.264 3854057.739 3192784.645 3441152.155 2062576.868 4168347.919 3877034.629 4688832.666 4679196.148 3867528.038 4424212.545 3966087.951 1557821.785 1352391.736 3275379.2 3387852.327 3319457.994 3870392.876 5163608.235 4905461.323 5044847.162 2916853.589 4289934.268 2454033.07 4395217.372 3269022.094 1595282.126 2764186.289 4262420.392 3641056.265 2354064.678 2979421.49 1446686.313 1481515.234 3653797.409 3934379.562 3875175.917 4488264.402 4358460.937 4148537.789 4624248.081 2399631.086 4375530.593 4404762.507 4278187.305 3736625.655 5169759.522 3391544.43 4658037.6 3754433.132 4325458.783 4626458.222 1331467.384 1212224.184 4231246.001 2708450.307 4048350.278 4939708.337 3562213.613 3406193.531 2210768.281 2233710.059 3849720.956 3409478.576 2889870.713 3549695.298 3640164.11 4029830.454 5037410.631 3670577.547 1909379.117 4487846.122 4352603.298 4139230.144 4514916.514 4484475.279 4181369.463 2324071.451 2134332.639 2078737.402 1921382.642 4936152.169 3556533.766 1515154.482 1961807.024 3733798.535 4561633 4822461.534 4051263.211 1715080.297 5336994.427 3836302.789 2520547.489 3106819.597 5011656.728 2588776.352 4990572.998 1763411.85 2659796.406 3460153.795 3599940.839 5043234.276 3576716.614 270.8766_36.6 - - - - - 270.8766 36.6 4 270.8873_233.7 0 0 0 0 0 0 0 348350.2915 1055871.104 867657.4344 798023.005 437460.6535 412848.4845 570967.4485 753773.2095 771304.8875 556136.7788 846059.842 438330.0037 585369.9894 564469.5793 275047.3089 644700.5238 230020.4661 309221.3484 106891.2121 460474.8678 111665.1101 334415.8119 0 115572.6037 549312.2486 625657.6297 375289.0198 285948.8822 0 535535.5351 511938.6991 216003.503 417681.6266 298678.1857 423043.7107 433892.9135 482993.5262 616430.9303 344712.5059 0 0 0 0 0 0 0 0 0 120391.4983 77564.38726 293049.8851 419111.4122 660631.7747 166301.4685 428947.9576 0 493778.1812 1420534.903 1060628.18 1162885.347 606654.5263 1010771.276 567915.7791 544979.0687 676608.4141 279911.9789 1212944.067 314645.7902 240474.4239 529869.4834 221578.4042 541394.2517 411980.9099 157121.6197 128132.4146 487327.6163 358051.3346 482515.0189 419706.9284 568899.4336 433195.4303 0 122639.6813 159036.0911 291505.0787 223736.4056 145574.8026 0 0 0 0 0 0 0 0 0 0 0 0 197722.7833 304299.2509 614392.0251 717306.8022 433548.4218 361780.6426 665742.8241 615274.3499 643030.7841 476550.5497 542071.8411 357963.7205 291846.035 413900.4093 518627.2093 549117.7507 829896.6986 0 387748.7405 117449.4094 607432.8253 807624.5521 222593.2623 642792.6494 445155.6887 265894.0101 969486.7507 477640.1321 522724.1405 266705.2753 351094.6143 457024.7768 473709.8528 298998.5342 448912.5484 403474.0873 0 0 0 0 0 0 0 0 0 189628.0814 0 243532.3927 259832.9009 266782.2296 349470.0566 268535.962 315281.8771 352854.1156 355599.6585 285488.0114 318371.9677 988860.2998 452886.6471 244049.3092 384154.1414 371200.1379 357173.5112 376117.7382 301131.8445 383701.5898 309088.9561 346955.9235 300908.6111 371768.1092 313267.6423 341249.4003 1805871.52 341436.3155 384802.9254 312732.947 310387.4749 307722.9349 274189.2438 379047.154 354533.8805 0 233071.3209 215712.1652 194411.8177 270.8873_233.7 - - - - - 270.8873 233.7 4 270.8882_21.9 5165022.608 3193730.617 3332767.307 3194788.322 4721220.173 4509415.281 3276796.396 3177140.104 6031393.084 2483471.379 1344017.913 3809302.344 7816220.149 520868.4296 445732.3649 8825301.162 6943472.258 5056259.055 6181303.477 419588.1303 439211.2865 2158466.814 454580.2949 556051.6539 2084278.68 2397155.13 3027637.37 7978991.708 512703.6976 518989.5123 5485179.463 412491.1714 3260134.174 3871380.534 4456288.408 5593272.096 8872050.374 611383.5714 562959.5177 626991.7728 1277880.072 1905640.572 2020367.74 474714.7445 2930823.644 4321128.658 3354476.403 3267601.464 2010650.955 4031587.623 4529370.977 4199098.497 1545939.324 1326008.494 1301819.83 1351175.081 1421157.964 1288411.235 1399785.228 1347803.087 1287042.552 1333160.836 1443760.264 4040153.248 1412138.157 4411542.691 1340627.013 8076478.366 9434455.22 984774.6819 7404436.467 1247864.658 1188234.667 1093895.769 1363683.905 9637620.191 4156879.222 1257129.15 1089060.982 4195286.643 1150172.179 1193997.867 1366584.531 1262476.221 1236037.516 1167568.164 9656671.69 8008712.382 7802103.402 8973887.775 1417540.466 1208555.011 1388879.543 1231300.931 3702770.98 4169455.559 3527752.602 1689996.089 2362737.563 2273015.319 0 0 9078276.103 0 6753185.289 7849004.93 7133364.701 8385731.584 0 3625035.361 0 5801658.688 0 0 5777776.993 6058864.976 3624051.581 0 6892855.535 4519716.616 0 0 7017978.772 0 5737398.148 0 7324346.91 0 0 0 0 6055441.677 7365344.93 6171615.099 0 7484994.406 7716762.772 6905244.727 0 7893176.87 0 0 2126273.048 1576418.278 809613.4695 2479515.752 3867430.318 3960536.38 3336847.971 5978607.267 1140651.45 5958847.835 8640225.371 3826804.526 1053593.16 8134999.091 1075133.026 7033748.787 6456251.813 9644413.693 920905.2637 943477.7719 1018210.278 1206189.553 8955073.044 4448122.137 6642704.017 3039469.615 3599954.311 1103044.87 843597.3011 1071383.24 1025382.69 1121541.418 1041925.138 2680348.693 934930.7996 5974505.231 3688589.361 1118543.36 1103983.055 1017245.036 981306.7217 1035317.998 889702.6404 1235756.873 1025814.147 3403530.885 3388877.106 1545601.716 4780118.364 270.8882_21.9 - - - - - 270.8882 21.9 4 270.8968_194.6 1729235.421 320374.5012 360453.49 278766.5737 758997.3089 652602.7887 892754.9286 2500665.292 2278895.921 3168615.377 3130949.271 2915625.337 2466138.78 2950407.705 2481493.54 3234022.731 2865101.042 2498598.154 3084718.177 2859094.055 2683453.772 4157548.469 3104669.897 2020983.746 4079636.842 4427261.029 3280448.816 2003169.61 3727437.674 519258.8222 2995575.924 3086678.803 3834352.36 3875904.777 3546514.578 629032.4491 2432668.379 4270553.55 3274164.557 4701257.21 3490164.763 5107356.399 5074412.363 5054435.846 5167520.953 5238467.54 1097971.975 1128840.418 389066.284 99551.13909 0 0 296681.6391 335986.7221 250120.2852 910523.3505 2398919.355 2504261.454 2401261.345 2617633.139 2089502.523 2672138.607 2828648.032 6496673.947 6410486.991 4632267.173 4336886.345 3450412.151 4129628.134 3960876.254 2655406.855 3735277.253 3211917.447 3121165.56 3641865.909 3717879.705 3532600.254 3377469.568 3474779.708 3493683.525 3532320.776 3555462.222 3411680.949 3729549.297 3431915.681 3849237.065 3655538.658 3692157.151 3588961.339 3885883.709 3466400.096 3471661.011 3593985.85 3628722.949 467904.7356 136827.4578 210530.9751 0 121328.5865 153978.4729 285072.2281 437336.8691 641930.1757 758122.856 3435561.391 3748793.449 2509737.549 3256945.279 2312053.872 3647650.038 4171925.803 3833912.441 4107306.689 3796807.603 3423133.432 3771296.53 3748916.14 3934503.916 3757557.571 4018073.247 3297268.855 3254239.878 3830626.843 3815953.918 4123551.848 4062400.128 3797940.425 3917537.775 4213174.903 3945192.836 4133390.549 3899552.543 3769520.614 2748304.666 4380609.78 4008712.213 4188431.853 4187127.402 4079898.733 3885985.903 4008642.252 4003303.479 475711.0056 0 0 525619.0459 218598.1465 691910.1062 345138.0192 920412.0982 1331894.288 1503083.804 2991812.495 3299432.47 2440356.827 3966587.004 633153.736 369195.7122 3253040.762 3649373.868 3942043.789 4012048.418 3732777.068 3523743.418 3229375.412 3521127.711 3473253.346 3199895.228 3112541.757 4673790.151 4688950.416 3146002.527 4027861.43 4467264.12 4573689.614 3225404.518 4892129.724 1620333.408 1734274.058 4576008.889 3678964.624 4494277.684 4705199.752 4490056.077 4847018.412 4307549.474 4642778.361 1298950.1 517305.0395 320525.4792 739546.9276 270.8968_194.6 - - - - - 270.8968 194.6 4 270.9592_43.8 1496165.179 160806.0182 24212470.18 23969585.38 45780076.99 46496080.36 6351170.423 11649386.41 20480458.51 25862762.87 32006495.86 22640941.46 24894873.96 27310416.89 11461930.56 26702019.37 14377770.71 8374447.551 25626096.71 12730039.35 21450108.46 22441341.72 0 9274265.19 42004918.02 44788165.89 8042107.103 21356049.95 16780516.2 14892428.63 10040166.05 10474353.31 22561265.58 14218516.38 22892109.94 13704299.49 15927515.08 11062864.78 7026102.483 8192317.931 7891199.637 18879457.61 26164338.44 22249881.8 39194808.97 40077250.36 21146382.12 20178497.08 0 1542467.344 38564308.09 36242224.83 13621620.62 12199270.63 19847935.35 10115460.28 14091939.24 9585935.842 17013904.08 13671036.42 5966065.426 9422936.162 38058418.34 11839893.03 18220266.56 3710914.07 10078253.93 18430309.71 8733162.323 11062158.22 10191325.68 11735109.68 7567103.645 6818790.316 12027287.6 36109435.15 13149941.34 7996953.185 13008050.74 17141508.98 15168996.98 8269914.847 35991484.55 24002225.07 28021413.09 22848949.53 24402366.9 12253226.11 8635992.716 27412493.07 10356549.34 23068771.31 47954972.15 48097460.45 29740276.95 30359503.75 1784778.889 0 25786381.17 25785944.07 5438752.208 4035460.297 57310057.44 12088109.98 17591301.71 14957846.69 13829471.11 10988590.18 24970134.24 13972488.35 22622638.79 6970365.066 39124129.63 27374975.86 9421779.622 6176841.666 11478663.76 23837789.77 19478629.8 23838762.05 2602464.278 1726477.136 12031755.49 16067282.77 17089946.13 32609492.39 6412205.515 15950780.08 37386237.23 21371137.27 30492215.9 12896179.3 21967112.24 7806335.147 19675017.85 10993158.93 6166862.328 11503961.89 35534324.58 12685691.04 36890435.61 36307321.78 20956284.92 22610460.5 0 0 20529014.03 21411123.18 2907764.716 2190327.609 41279555.45 0 2967151.751 2991233.562 15672160.95 16621796.09 16029655.01 29182594.23 11406294.19 13976805.83 36314434.21 27390760.12 50246546.54 28423395.29 19823515.2 21270295.24 20466620.17 1592916.687 1001063.309 30302193.2 24387263.57 17341558.49 3641814.807 27379457.77 29995787.56 31454912.44 23852225.9 13006812.76 28891129.54 24261404.86 9888353.734 23324611 16810113.58 22105653.84 19062454.1 27635359.57 25546079.36 23149101.05 23065048.9 0 717146.1676 270.9592_43.8 C14182;C14268 13-Benzenedisulfonamide;m-Benzenedisulfonamide;Fenpiclonil;3-(23-Dichlorophenyl)-4-cyanopyrrole M+Cl;M+Cl Multiple NA;NA 270.9592 43.8 4;4 270.9908_29 3567523.405 582150.9869 0 0 3134300.589 3087069.661 1406316.024 3343299.038 1260214.089 3033640.481 4843992.481 4041455.174 1562750.022 2504214.387 2349753.52 8202904.336 7534562.443 2236991.426 3634171.77 2378352.745 5334832.828 4046392.663 1556177.728 1263733.88 3379595.144 3408978.695 1009166.05 3746998.609 3341396.106 1188838.655 1536138.883 1133612.809 5439743.568 2891279.489 1927030.962 1044263.675 4138728.851 2889936.036 522036.9135 626546.8698 1236290.56 3382789.804 7494625.502 3987540.408 4085402.418 3847342.735 0 0 1218962.9 1870591.165 3269001.47 2457305.643 3010110.186 3442338.526 2192578.777 2389272.864 2205617.298 2739025.79 2280877.332 2035352.836 2333400.397 1973500.305 2582698.131 1862741.587 1976096.755 4507203.436 1673562.591 2254280.605 3073617.909 1609232.927 3908165.217 2163463.072 3641718.976 1447759.019 2344678.828 2821504.879 2086778.849 2001812.731 1744304.071 1906588.327 4297900.037 3585097.517 2744516.14 2720954.684 2302733.833 2334107.261 2457767.367 2450399.305 8528164.236 2662439.397 2137691.113 3335815.052 2442606.559 2514369.599 2161592.994 1317633.374 2021813.008 1027388.016 2729036.108 2100331.023 3135522.283 908401.0933 4243288.484 1485796.072 3164476.285 1228234.302 1300665.201 1139217.197 1660398.067 1593213.479 5428338.633 3356631.634 2802404.757 4691759.514 1433656.33 2521073.888 2306556.557 2083878.408 1796662.343 2440445.262 832030.3992 2810157.29 2284572.158 2522707.359 8883543.632 7111086.027 1143241.263 2217488.172 5683398.754 9751932.137 3654014.672 3651838.671 3242340.653 2470635.555 2425165.898 1675859.038 1548952.022 1613961.262 1912209.539 1564809.193 2256251.815 2082670.535 1523990.728 2244716.595 808742.0982 970246.4635 1134212.08 827029.2821 761364.5102 962862.9448 3923951.284 1212397.374 1738065.053 910030.0039 1814456.01 2904614.186 736885.7103 3853613.186 5645113.231 3491250.722 3081933.63 4672949.253 3972899.027 3995991.313 2867597.615 3268883.929 3434877.569 746988.8675 176319.4267 4054517.752 10174395.97 2507085.343 1115723.302 5928843.973 6213701.257 2628471.491 5216462.146 3014734.493 2072761.089 4931253.715 3155130.593 2790960.239 2107198.275 1996946.135 1750309.586 1979015.906 1996320.232 259684.8479 1287403.87 1100529.55 2191380.778 270.9908_29 C16198 (Z)-4-(2-Hydroxy-5-sulfonatophenyl)-2-oxo-3-butenoate M-H Unique NA 270.9908 29 3 271.0062_31.5 2669666.155 819172.3073 1573939.896 1943971.298 1599934.841 1407344.267 1782386.162 27806.26646 3605468.181 3120289.103 2419905.035 4864168.016 7481971.818 1413150.364 1143177.94 4857310.152 3622202.314 3770526.829 796850.8148 3491994.717 1486754.135 960671.5606 6326736.107 3670809.846 2649161.261 1740760.916 6235902.843 3956485.76 3961652.28 3089954.016 3877583.396 3228469.297 4454360.903 4864651.732 3589139.917 5333926.714 5753015.264 5104952.433 4228227.376 4593568.157 4832459.626 3985215.334 1815205.702 3433820.308 0 1230480.14 2335715.721 0 616382.7653 1948627.431 0 3892329.221 2237033.669 1742191.967 1356936.414 2622600.567 1137144.468 2652137.519 4438060.49 6567237.35 3044780.199 4168829.585 4523407.706 2106082.136 3343766.97 1335630.926 2098482.176 4235202.139 3444368.833 4185960.203 908850.4547 2518457.468 1821946.846 1999706.115 3909659.293 1706427.827 2501215.265 2713913.49 1554703.497 3208085.681 3442261.179 1203718.908 4187879.044 5845141.475 1133673.163 11652044.7 3294839.722 3354191.83 3056793.401 2901880.529 1928033.11 3160615.731 1110187.05 786411.0216 4414587.451 0 2264067.707 2086743.279 2980578.996 0 778571.017 1545053.91 2931804.625 1730895.526 7824868.344 1603566.572 3318025.255 1461782.509 1596084.3 3156576.792 5664332.745 4586208.525 2491457.428 1715289.009 3070874.43 1545743.938 650683.9466 3897529.57 3450852.766 3562319.858 2006813.664 849842.4544 4162546.074 3881178.061 5528382.36 2466864.521 4102356.865 1864338.316 6184823.131 7205112.154 1270114.752 3757668.919 3839824.716 4262364.969 7404999.636 1861109.284 1311450.509 3381065.974 2010428.383 3227451.549 1962083.67 1105044.346 3919148.633 3236034.348 2011156.258 1256641.203 1221083.436 1985831.404 0 1485069.29 1808597.718 0 4969417.489 0 3559690.147 2980068.407 2999790.099 6497227.013 3547783.277 5228495.434 2298832.194 4958964.281 3177017.206 3823091.657 3232686.089 4461432.709 1614648.973 1060016.445 3276107.612 3295420.963 4125959.579 6533821.876 1979723.968 3707197.987 5934594.82 4228237.762 3725319.21 3114949.742 5215628.16 3431303.618 7624172.877 4658132.72 3681140.22 3199990.824 5316548.289 0 0 0 2309646.041 734061.8203 2606536.883 271.0062_31.5 C14216;C15123;C15410;C19009 44-Sulfonyldiphenol;Bisphenol S;11-Sulfonylbis(4-hydroxybenzene);11-Dichloro-22-diphenylethane;1-(o-Chlorophenyl)-1-(p-chlorophenyl)ethane;1-Chloro-2-1-(4-chlorophenyl)ethylbenzene;Oxydisulfoton M+Na-2H;M+Na-2H;M+Na-2H;M-H2O-H Multiple NA;NA;NA;NA 271.0062 31.5 4;4;4;4 271.0316_42.7 0 3694800.501 1563370.363 1874467.871 364418.1557 0 0 0 0 0 0 0 0 0 0 0 876306.6768 0 0 718333.1089 5581566.163 0 429251.6932 775567.9217 0 318322.7499 0 1027115.4 0 1097856.759 0 0 0 0 4750487.057 1731969.087 0 0 0 0 0 0 0 0 0 250763.4342 1246527.486 1475264.643 4063776.413 4008414.924 1652826.238 2412482.702 1341732.392 1361640.32 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 871383.4844 513702.9003 0 828599.0988 0 2293092.432 0 0 0 0 5454972.906 1797519.722 0 323854.8736 0 1579351.016 0 0 457779.38 0 254540.0521 174686.4771 2182287.668 2515119.044 5440683 4809366.905 2774893.098 2938787.222 2593572.96 0 0 0 4189782.181 0 0 0 0 0 0 3606559.144 665517.6626 0 0 774405.9293 1214074.823 0 0 0 2349754.5 0 773704.1012 0 0 0 823213.282 1535595.925 0 0 0 62801.13988 0 0 0 0 0 0 659209.6814 1290108.804 0 0 2857386.678 3039976.015 5526703.399 4086343.732 2492324.462 2397237.515 0 64592.27079 745523.4731 352765.5885 2181771.797 858874.9837 0 2138238.495 579917.3013 0 810773.2393 0 0 0 173266.0521 0 900772.6296 0 4701136.113 660612.0778 478300.2932 1832780.4 858411.8277 4993985.261 3657793.241 933045.5433 255070.6496 0 3479042.643 0 0 2316992.891 0 645509.1016 4138242.625 0 3689337.816 0 871457.6316 2164021.089 2458908.853 4374382.048 0 271.0316_42.7 C03804 S-Methyl-1-thio-D-glycerate 2M-H Unique NA 271.0316 42.7 4 271.0552_20.5 0 0 0 0 979230.3 1152767.054 0 0 186355.0215 187028.9981 0 0 0 0 0 0 0 0 0 0 34675.64 0 0 0 820820.4701 874624.8371 0 115558.8208 0 0 0 0 387466.1273 0 0 325423.4177 0 0 0 61851.94816 0 218126.2205 75888.6319 39324.35445 816374.3937 950056.8179 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 648929.7728 0 0 0 0 0 0 0 0 0 0 0 469688.535 0 0 0 0 0 0 0 0 0 213894.3241 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360996.4263 243941.7855 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 480212.1178 0 0 0 0 0 386071.9558 0 0 0 0 0 121157.8992 130043.4856 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285367.6173 788499.0684 562231.3085 101438.4984 0 345527.8165 346615.5192 0 0 136434.1138 0 0 0 217114.4807 343577.8803 1198511.773 242492.971 0 568240.5148 0 490241.8265 0 0 0 476747.128 445275.6031 277278.8094 0 0 0 0 271.0552_20.5 C18249;C18255 cis-45-Dihydroxy-45-dihydropyrene;cis-45-Dihydro-45-pyrenediol;trans-45-Dihydroxy-45-dihydropyrene;trans-45-Pyrenedihydrodiol M+Cl;M+Cl Multiple NA;NA 271.0552 20.5 4;4 271.0663_23.2 11238236 13600699.48 11297517.61 11460350.54 0 523031.2254 0 0 607479.2105 0 100713.197 379209.1807 1414484.624 0 0 0 0 0 0 0 0 722340.0331 0 0 0 0 167233.0608 0 0 210694.5722 793446.4584 0 0 0 0 0 1468611.146 0 349939.8182 0 1275930.101 0 0 0 120896.6918 0 13252599.18 11649600.55 13655823.34 15718271.4 14308397.66 15220911.68 0 467463.6087 484527.7889 0 457653.5375 753297.6591 442336.3445 774139.8669 0 566300.5198 1345897.777 1538846.785 926305.3089 876604.0905 676326.4763 877481.7133 498648.552 466716.2272 478121.7103 477022.3162 490860.5745 478399.7418 585035.1253 459769.226 478317.5023 450377.4063 450152.7101 949862.6245 496212.6799 464324.3997 0 829909.9475 505373.9538 2417744.799 980167.0201 469740.5074 744368.8237 0 446324.9603 444841.7244 489576.3996 478296.1682 13591087.88 13444293.47 14562915.15 13932572.82 13130700.61 14137630.05 83572.09857 121196.2437 393188.7533 97824.99288 2346518.73 1134813.422 1153531.581 186486.7122 29612.87849 623186.9151 1121614.65 0 904207.7016 0 135638.1136 178131.5408 41025.00687 0 1374919.282 35307.44316 84800.63113 68386.59279 729721.5791 934976.7884 0 0 142765.1357 85391.32339 0 765976.8975 0 0 2916333.598 449544.0911 0 521262.7939 22623.46733 0 20076.3226 274041.4106 1100101.914 0 12834485.89 13431714.47 13896356.22 12401180.56 10976617.63 11038465.1 0 0 0 0 0 0 0 296863.1966 0 0 0 0 0 0 0 0 152862.4063 0 0 0 0 0 0 0 0 0 0 0 0 0 206948.4857 0 0 0 0 0 0 0 0 10620975.94 10993083.63 12694816.08 11328427.83 271.0663_23.2 C06868;C10688;C14904;C15121;C19075 Carbamazepine;Glycosminine;alpha-(p-Methoxyphenyl)-3-pyridineacrylonitrile;alpha-(p-Methoxyphenyl)-2-pyridineacrylonitrile;Chloroxuron M+Cl;M+Cl;M+Cl;M+Cl;M-H2O-H Multiple InChIKey=FFGPTBGBLSHEPO-UHFFFAOYSA-N;InChIKey=ZDUVLDCZFKNYHH-UHFFFAOYSA-N;NA;NA;NA 271.0663 23.2 4;4;4;4;4 271.0903_25.4 2467100.412 2326774.403 0 832577.576 3019844.35 3451479.416 3574443.25 2302046.57 3669729.766 3456798.742 2932380.439 3374942.513 4516307.521 2888831.554 1868978.176 3459894.521 2889295.01 2178279.825 2127943.464 3031763.037 3881430.225 2739178.663 1885832.47 3417914.682 4324947.526 2336781.009 0 3531092.246 3554749.151 2205431.036 2501757.229 3811718.552 1461243.948 1427371.979 0 1089133.968 3146492.722 5489287.436 6341396.879 4574994.221 2664793.053 1854373.139 4032115.802 3431718.11 4742479.415 4353540.852 0 2060083.987 2546965.961 3743818.197 0 0 2463597.244 2485853.455 917682.1279 2462202.496 5509317.039 2330513.656 0 3209250.778 2150488.023 7297517.618 3106233.066 0 4206181.812 0 3075897.924 1750187.842 2743386.709 3348384.295 0 0 2314178.575 1467357.192 2652296.11 2701430.954 2466914.406 2516046.053 2281598.86 0 5183226.173 3305906.947 2858434.767 0 3315030.821 2131629.514 0 0 2413282.106 2099829.791 3052545.474 2533128.527 3267635.578 4625085.778 0 0 2530801.336 2961864.613 0 0 2725976.793 1541343.27 2537048.431 0 1545743.918 6770727.379 3437108.46 0 3382429.587 0 0 2724268.784 2219307.291 3185232.905 3767898.918 1473319.387 4245273.452 2395085.9 5133026.354 3299718.925 2384052.572 0 3180865.028 2064008.7 5122049.465 2911539.204 4097983.598 3472846.01 2109709.53 5761672.657 2205631.39 1812871.087 1057617.64 0 2162200.521 2253431.046 4257771.437 4039095.389 3289114.648 2276752.689 1802087.938 3428951.347 0 0 3184672.621 2590194.838 0 2013515.37 2467027.507 1972739.347 3042142.564 1116290.308 4203104.223 2415135.919 3586059.056 3893824.524 0 2663638.134 3854087.057 2093984.752 3288275.706 3975055.675 1886334.636 3337701.912 2728412.026 4792534.278 2107815.171 3817191.911 2042718.16 2270325.629 4117535.536 877355.6372 1537627.439 4118040.55 4577001.818 1858169.594 1976270.398 2111545.718 5213689.716 3573642.919 3609898.299 2801545.556 2990860.594 1953208.908 4803663.196 5785125.011 5220978.223 0 0 2451036.818 1978907.355 271.0903_25.4 C04421 N-Succinyl-LL-26-diaminoheptanedioate;N-Succinyl-LL-26-diaminopimelate;N-Succinyl-L-26-diaminoheptanedioate;N-Succinyl-L-26-diaminopimelate M-H2O-H Unique InChIKey=GLXUWZBUPATPBR-MLWJPKLSSA-N 271.0903 25.4 4 271.102_25.1 0 0 0 0 0 0 0 927810.0549 1500981.307 1928003.62 9995442.976 9889437.969 8666710.837 2654282.207 3159182.738 15661983.91 23316098.73 0 251370.4182 5914596.757 6289223.421 1518242.017 0 0 0 0 68278461.61 16183347.72 7734123.385 0 4753071.776 4429275.643 1522952.028 4468784.29 0 2330137.333 11530367.14 0 0 9616217.365 514489.9554 6557904.165 349800.8458 0 0 0 0 0 0 0 0 0 6641349.058 12953490.6 2894382.219 9033338.751 8911969.713 2754762.954 0 18103000.62 7814473.556 3306414.477 7284892.18 7595473.888 11409074.34 2036260.93 3512100.08 795296.614 4734333.058 11873624.03 0 8759755.382 4493074.153 8523431.876 2071251.714 3302027.286 0 5076236.595 8821171.481 0 2083380.917 0 9807167.873 6183470.883 0 0 2875626.482 0 4635474.107 6251363.311 11020916.97 13399405.79 10079061.63 12419061.51 0 0 0 0 0 0 3173462.056 3220595.746 3687868.225 2510316.751 3570540.393 0 3284578.631 0 3293178.582 113879174.1 3052018.227 4664693.239 3221686.675 3406448.551 2524599.227 2694158.997 3520424.416 2920691.001 3416161.684 2917471.173 3623070.075 3070486.393 3034985.829 2900360.63 10394948.68 5032770.527 2264774.566 2334985.097 5142421.49 8965263.385 2740043.052 3243657.579 3186435.556 2522663.88 3346376.381 3446510.005 2674366.156 2550983.701 3544534.914 2438884.876 3640455.593 4023610.783 0 0 0 0 0 0 548937.1889 1694683.26 5429011.083 0 1229839.395 1954081.732 6476669.151 2696238.206 2296124.63 18491068.01 16557699.5 0 8327729.859 0 1651291.566 0 0 1293050.075 426684.2527 548520.2728 4782508.882 0 19358532.1 41545634.25 5267992.308 14717360.76 1633097.521 0 8034281.268 0 0 11445499.79 8317007.894 0 1340115.198 10771047.26 8795970.928 8762100.539 11949888.81 0 0 0 0 271.102_25.1 C03406;C06871 N-(L-Arginino)succinate;2-(Nomega-L-Arginino)succinate;L-Argininosuccinate;L-Argininosuccinic acid;L-Arginosuccinic acid;Carbinoxamine M-H2O-H;M-H2O-H Multiple InChIKey=KDZOASGQNOPSCU-WDSKDSINSA-N;InChIKey=OJFSXZCBGQGRNV-UHFFFAOYSA-N 271.102 25.1 4;4 271.1448_178.1 53926.98597 197391.219 264975.6503 174964.9615 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236241.3881 256122.8221 208415.9359 0 202880.6196 206841.4448 0 0 0 0 0 0 0 0 0 0 166680.935 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 0 0 0 0 252061.7291 225128.7323 64855.8253 181265.2633 190606.9608 193453.8081 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197537.1231 190186.4082 185951.7573 361746.18 188977.533 185557.775 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 105684.6197 0 0 169219.9718 200397.7924 154925.4669 311178.0276 271.1448_178.1 C04290;C06067;C19767 4-(3-Methylbut-2-enyl)-L-tryptophan;4-Dimethylallyl-L-tryptophan;Dimethylallyltryptophan;4-Dimethylallyltryptophan;7-(3-Methylbut-2-enyl)-L-tryptophan M-H;M-H;M-H Multiple NA;NA;NA 271.1448 178.1 3;3;3 271.19_197.3 4175309.906 2825275.318 2067637.291 1923479.27 641886.569 665916.5956 968830.1181 473121.0289 836257.5238 475142.9614 447046.6955 627624.4668 673017.2647 577657.6501 754078.2716 477493.2078 743750.9891 757464.8025 697522.8045 556636.8527 661212.3346 697022.5617 603764.4852 808141.7097 832501.9342 508651.9302 413759.3503 677624.7273 651466.549 494897.1364 634729.3753 773237.054 675722.674 578454.4116 598590.8343 616729.8185 867386.0998 599042.5602 569964.4146 496553.5431 523244.4659 792241.8068 357885.4758 755948.2942 536505.8469 696630.1867 2123474.895 2090663.064 2203773.998 2191976.352 3169625.845 2973325.014 740805.2652 1028608.922 806049.2223 550760.5598 871804.5947 413233.9979 458148.9916 935705.5799 436556.0785 975202.0832 1135823.79 866189.9673 568267.4182 897023.613 854560.3332 718444.0134 524192.0858 499045.2007 474809.2994 778091.9841 772710.3707 336121.3141 601855.0883 521528.0251 854576.1377 788582.0777 525187.3601 530931.2598 0 690630.2308 869893.8789 709852.8836 532644.2176 622800.83 609397.0466 906226.0502 645995.2593 605859.2842 550996.4107 771063.8726 781515.4682 805483.9098 2905458.737 2567245.005 1660935.929 2310338.525 2783109.67 3017351.692 517350.4326 1179291.358 1128224.302 440615.9959 653097.6724 709612.9764 768915.7941 778294.2026 749538.139 1037104.488 557836.8524 787413.6112 749616.4919 949543.7462 664167.7421 928798.1799 574392.7143 537821.7638 845768.0322 528415.8773 906121.5407 514290.044 940869.9698 597789.7651 875529.6248 613944.6124 556478.1911 1084963.699 702708.1258 534635.684 687771.0133 829272.0232 475409.0427 821945.4816 928406.4153 870963.3911 474785.2121 403878.8175 791738.2568 1085362.537 777620.5852 970631.0184 2334982.149 2417275.562 1883608.423 2006101.128 2179544.785 2498865.637 591842.9266 554504.3641 174179.9476 699027.5727 540046.7512 337347.7183 838818.6165 769139.6489 830351.4118 915999.6947 497861.4798 758873.1632 563764.3248 664129.5983 616092.4858 884730.5721 465471.2882 687460.7164 738177.6018 537356.5336 506637.1527 548473.9178 594152.2592 817921.1235 694122.7215 772776.1602 481603.5415 645569.6387 579760.7964 656440.1787 662390.5487 515015.5771 523150.6391 616005.7944 509217.0041 416530.7054 1052507.956 856549.2636 483303.5975 2616941.365 2238218.824 2043244.374 3605387.599 271.19_197.3 - - - - - 271.19 197.3 4 271.2261_283.6 793316.5255 1178275.295 1252740.763 816745.7787 771252.6963 678258.5764 673468.4713 858489.1473 971378.7775 685770.2015 914297.8887 802728.1204 834149.3724 775111.4717 605837.2973 792922.6119 846956.2305 894373.3192 954799.9629 933088.7904 876443.4309 867333.5495 706943.5993 870975.6366 895580.1731 1199624.842 893791.0588 691295.7555 855443.3121 1035443.562 686662.0679 938608.2456 867781.2766 839304.3319 917092.9537 909547.6056 627843.0082 876718.2377 891523.7233 830759.4906 878403.3129 870484.1414 837830.2051 924541.0791 739626.2361 979227.9917 795822.7923 750222.8007 1065142.787 589016.5471 517335.0359 528675.8794 686060.4639 704448.2655 715738.7901 822745.863 696956.001 725465.8088 884449.0895 783837.1302 647927.893 1191891.093 1959973.014 828606.5431 805457.5145 969527.2867 715908.4933 909591.4729 925706.041 863178.3069 732701.8741 843156.9477 886215.1867 865218.363 836762.8207 766419.2021 1006401.883 808908.475 929167.1969 775824.2452 888754.8148 708168.2516 771335.9904 946097.3927 952510.5949 933062.8061 747831.769 761512.938 826630.2902 955368.2519 1229771.411 815047.7183 901171.103 836148.14 795045.7631 1594716.816 888765.9968 469139.2306 1275257.257 598348.103 720951.275 612674.7268 803513.2714 908468.4531 1127191.818 981664.2731 713484.1796 1147105.744 628194.4965 642621.4171 701537.6756 633059.662 779364.5066 769665.422 862220.8354 963717.707 831320.5542 1314002.675 1091800.941 989152.9709 863809.7679 1044719.703 1093433.078 1145620.58 785967.8924 706010.9121 817533.2185 1069392.325 1005421.495 733890.7172 1003206.093 1038779.047 1170404.493 1157144.294 911267.1191 952788.058 1068606.924 688403.0405 743588.6445 1127996.506 1072253.87 966721.5956 803924.4882 778020.5297 511531.9801 508182.8794 978322.1521 827809.9246 728938.977 625966.6398 866817.2825 914208.2886 847710.0146 832815.0919 752042.3402 872879.9234 809416.7911 937198.4318 1047714.043 963403.7362 757474.6294 885463.7455 915046.1156 912783.6996 847032.3937 927721.0797 758242.8262 698226.1066 984468.2926 794130.1276 813104.6452 772632.2222 870411.4472 734633.6533 817191.8824 856184.2387 923211.5324 776791.6371 1204178.805 836900.9139 852156.4419 894859.8624 749650.2874 854581.8945 882675.7063 711472.265 1050814.286 1213623.04 909974.7147 792308.703 1648257.694 271.2261_283.6 C18218 16-Hydroxypalmitate;16-Hydroxypalmitic acid M-H Unique NA 271.2261 283.6 3 271.2262_208.3 27096718.08 42976478.62 43768618.33 37730224.56 2106041.586 4545298.798 2123785.944 1578021.017 6469994.684 1821008.578 4295533.945 5560833.567 1967109.385 2639266.788 4668343.04 2651365.964 6878065.673 3382274.977 4583365.923 4993976.903 1474993.036 3599635.246 6861633.858 5806798.822 4624134.118 3708759.488 7517307.933 4244586.152 5928708.962 22152814.49 4331180.894 6787318.154 1177100.135 5441512.083 9170591.704 21851180.33 1112868.976 6316358.145 2425973.634 6902336.881 1449943.752 7624079.446 6320348.705 5329428.646 7944193.064 7046036.579 36558907.42 46356058.43 48405356.42 25889232.83 43781675.04 44429560.22 0 7322147.548 7297758.357 9417515.118 6548809.277 4267845.816 945570.8418 4842441.213 6996150.146 11012517.01 24391112.05 5793778.857 5346523.03 7352481.079 0 6016285.858 1462444.297 5489971.049 7488952.585 3061034.663 8422735.102 1177670.208 848908.0825 10718782.82 8591872.26 11309871.78 1026727.643 8222630.592 11256394.13 6339334.443 4823690.446 7293482.542 10773658.3 1751313.997 7937167.804 2789220.349 6455376.926 10834382.58 5524239.062 5005150.248 6333427.467 4346354.85 53613958.92 48567910.6 38796641.73 46852005.28 49036221.11 44394794.5 7760872.145 7863844.264 5809576.48 5286626.221 7161160.64 5401058.355 4798467.783 5969454.145 4344965.781 2874100.79 3300271.718 5422209.015 1852642.902 6075482.343 9154405.103 7529012.928 3440613.955 3960731.275 9066555.118 4648416.898 1660286.945 9244175.216 5766836.754 5672398.705 7631230.872 1758442.993 5864704.408 10368333.7 2753387.737 3037219.796 3784167.247 8840571.793 5903651.881 6858787.345 2724073.157 11944821.87 4160517.602 8826641.114 8445072.285 5224745.593 3561659.654 1698288.98 38999007.69 49213626.69 39068334.06 32831385.7 39914829.5 32906788.6 4311120.177 9679312.582 4863000.779 4224720.094 12296189.22 3775241.579 3867944.374 7781189.773 24368871.41 15277652.79 4706481.191 4958799.978 3128284.738 3384190.372 1944840.373 4937469.797 3564994.24 4392547.527 3274608.873 10740498.87 6736466.71 3733566.233 1700590.087 5081978.432 3309477.244 4396469.808 3954419.104 7054119.362 3477380.118 3169835.566 3558813.186 4125434.74 4341186.55 9290456.62 3070580.389 5556485.946 4451223.87 4109859.016 3253116.693 41016979.29 36627711.68 35689712.59 60189971.27 271.2262_208.3 - - - - - 271.2262 208.3 4 271.2537_266 1629907.343 1399935.216 1359530.623 1367578.643 370647.0891 364446.705 332895.5274 204174.9447 267956.0487 454953.5386 402658.2278 263791.0449 333507.2422 194865.8966 217221.0684 238602.8889 287596.9678 213874.0755 207152.1383 244614.663 232958.6878 218686.1662 218582.5235 293953.3108 337361.0704 311554.2735 277065.4794 230200.9003 229657.9508 494578.3379 388844.8015 247380.6133 263952.5693 530547.1949 251576.7842 228057.0537 312656.9928 343669.9207 387847.7039 204551.1753 272250.6678 282083.6189 265560.145 303059.2785 341616.1123 439464.266 2709735.657 1277019.122 1135590.306 936051.8367 1711615.209 1863087.837 250734.6936 276339.9151 400309.1083 293125.0771 247371.3991 343753.2274 245020.4849 367035.3665 208626.5416 366751.3955 255742.8888 234143.4842 1050963.531 251462.2333 641209.5377 506988.2539 228323.6017 181178.7704 331993.438 125359.9964 295513.8251 322992.0372 265961.9292 479327.8307 690087.3311 300520.9331 183302.247 142377.3797 277514.5025 255808.3369 176265.5946 273251.4592 557502.4679 170557.0392 189134.3058 312628.1847 256860.7255 174991.4218 191843.1191 539807.1203 304685.6954 259441.6866 1978407.005 1838694.602 1178660.006 864564.4135 1264071.668 1304630.872 1002992.41 150214.5471 121571.5188 404689.6293 183645.561 313220.3651 130062.4819 204289.7037 527490.4888 125032.4498 321619.7204 554211.0112 87565.22388 110888.6886 188111.658 263031.8224 731006.7652 176437.5291 683642.9405 494191.8442 728736.7373 314666.762 138547.9822 160061.5599 377864.4722 128119.8054 748248.8076 292317.367 586886.8899 506792.9782 491582.2787 586294.8 411856.8998 327836.0332 512500.825 447990.3478 667508.1775 146240.5276 60690.90103 685374.6667 440859.6364 1170011.328 1161421.613 1140350.527 971536.8502 597479.846 973166.1137 1024943.285 372624.2533 86861.06587 314556.2047 7493.331499 566647.0305 434104.8384 1111594.244 616021.8659 515199.9547 257058.3998 150468.4782 72996.34939 776328.6806 839480.5159 75554.03511 346891.8751 0 353379.1274 245752.0556 315346.5124 883301.3968 0 733952.463 0 0 71508.08529 0 0 0 233043.9624 0 376848.5545 394686.61 275801.6014 0 169685.4524 195933.4875 111174.8726 905720.4562 1042041.329 1098666.774 829634.2841 1395675.196 271.2537_266 C16995 Methyl palmitate M_[+1] Unique NA 271.2537 266 2 271.3078_178.3 94841.1749 243409.7815 194046.4407 184337.2887 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 91856.36979 0 0 0 0 0 212054.3721 0 0 0 0 0 0 0 0 0 0 0 208480.0989 235178.9828 0 243881.8615 280684.2788 0 0 0 0 0 0 0 0 0 0 104085.8085 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179239.8183 118716.3968 172744.2327 259701.175 248969.9635 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184544.5135 194766.5145 174475.2367 0 205607.7228 176968.8603 0 0 0 0 0 0 0 0 0 114926.1745 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165910.6576 185796.8954 0 259407.4823 271.3078_178.3 - - - - - 271.3078 178.3 4 271.3376_36.4 0 1042317.373 1636711.614 2016769.854 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 1316203.654 1975074.343 1495525.803 1323779.092 1563234.699 1710246 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 825325.8618 893259.8134 986569.1584 1476125.151 1561585.328 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 853849.4804 1127312.831 791956.9644 1030640.049 1829616.793 1979822.344 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 1214592.738 1649529.649 1088761.75 0 271.3376_36.4 - - - - - 271.3376 36.4 4 271.8869_148.1 623889.309 277715.9049 236631.2388 0 0 0 150211.7373 463551.5979 232222.712 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258966.3181 0 0 0 0 185870.6877 0 0 0 0 0 0 0 0 276669.2894 0 0 0 0 0 0 0 179791.5198 306128.3929 0 226696.9275 287573.9484 236450.4244 333513.2111 222758.3076 182670.5583 339020.3804 315172.9343 0 422005.3927 272269.6302 451256.7242 214692.2338 284421.2596 395721.8134 352335.6089 0 415381.979 248788.7441 336760.8041 288554.9495 290023.528 219691.5587 262373.095 0 288930.8635 314585.386 375141.4477 308324.6349 255069.1776 456606.6293 0 468827.0497 320701.9296 0 270167.7078 290606.2044 399066.2592 0 250940.1648 338926.8404 238475.1763 220791.0438 224440.2742 172421.1044 305862.9731 173796.9013 256898.0854 248851.1889 399808.4674 97443.69279 70665.66026 98440.81577 275803.2593 354258.1446 377367.6637 305739.757 293421.5778 303390.1631 284749.7647 190711.4654 327531.6788 393845.563 366976.6275 255487.2713 361527.0769 405577.666 131985.5003 393646.8987 232496.0913 562728.4119 471437.6964 132230.9384 294953.0449 0 270112.4027 223772.3809 395204.4798 268546.7229 271678.9088 317464.2572 121145.5687 421168.6828 433469.012 409712.5943 294170.9488 380931.3908 404769.7864 142388.4366 228978.9726 255883.9388 206000.0233 291602.8572 282511.2376 304852.2975 215427.1998 302736.6543 296543.3439 344374.5154 162828.15 299420.3236 287131.0974 222731.484 443855.3703 216531.4143 429426.9971 325312.22 178065.4817 126098.2677 308899.5481 495869.4382 278309.0558 0 13310.30593 132092.6412 231016.7802 386302.7169 357774.1011 333876.1815 324828.0124 335800.7224 304724.4863 472667.7207 240171.8682 434183.0466 485419.6479 218651.9733 455505.3872 194301.4917 254732.8147 156890.9228 339379.4346 327664.1295 316687.1182 302278.5619 401818.8674 240647.7804 222949.0087 338335.1315 334317.3757 271.8869_148.1 - - - - - 271.8869 148.1 4 271.8965_196.3 123548.7243 142645.0429 128424.7199 58014.84081 0 0 0 226131.1619 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334028.0621 0 0 0 0 321584.0436 0 0 0 0 0 0 0 0 406070.1182 0 0 0 0 0 60385.52844 260208.3706 127723.0968 0 0 0 0 0 148737.6855 0 0 355437.2292 277597.4487 0 316590.682 254549.8462 246989.1009 601890.5825 451227.0145 270657.3377 263532.0986 0 354064.1117 307152.185 245744.9661 448933.9891 276941.2388 275035.3301 308085.9184 0 345717.4994 235540.4974 194424.6982 182090.5823 347167.5007 143910.6985 109428.3182 242301.7187 196375.793 137040.7271 337200.5962 169822.8966 193111.9412 166955.2661 220024.9774 164170.5891 364190.1791 207009.3609 0 190709.1541 0 86927.32121 0 87292.01425 0 0 0 316023.35 291613.2293 241225.9285 219075.0078 307934.2342 135307.6894 112586.1923 222327.4145 386031.9984 218104.2174 238863.6142 179177.0721 260536.5542 444011.4668 134069.6299 235395.3231 257942.4918 393693.1387 408961.6206 403719.3522 418829.0245 219677.1393 177498.9668 333764.8473 339913.4168 306290.9602 203126.4553 104543.1158 330187.4069 235422.9122 169064.9876 193653.4028 273174.0733 431563.2777 421478.7824 331492.5424 476520.3595 378289.1255 351525.3121 248088.5376 0 55861.68182 0 0 0 208640.0699 0 306132.3951 286076.6789 271810.7778 315713.5731 310760.4706 288818.3594 90712.21124 0 380740.3402 364566.3755 141443.6699 272668.2301 284267.0522 0 325369.6622 233443.3477 223354.5083 161279.9155 374775.3201 324758.6113 240523.0557 371293.8162 247737.1083 386134.8604 443251.0884 360552.7559 407025.7413 215813.881 235691.6062 316638.1977 295340.5687 336364.2435 372362.0717 232517.4849 314591.1464 383045.2462 229831.8329 0 0 0 100379.5989 271.8965_196.3 - - - - - 271.8965 196.3 4 271.9618_44.7 0 0 528577.4214 612718.5144 2336674.967 2430905.416 0 0 865262.7929 1203996.07 0 1138787.584 1236516.498 1308063.832 510148.1824 1389639.064 808961.8838 337396.6645 1239731.117 0 1065281.062 912118.5616 0 0 2290085.111 2222091.482 116774.8706 985602.3662 869426.7564 722990.493 355284.7532 281314.559 1131455.393 426062.6871 1033550.718 0 0 164902.2109 0 0 0 1054976.49 1206274.736 1105492.615 1936017.41 2085090.555 513601.6919 520507.9935 0 0 1274167.044 1527317.574 501037.0722 754343.3671 0 0 0 0 0 0 0 0 363363.2754 0 0 0 0 0 0 0 0 0 0 0 0 349397.6519 0 0 0 0 0 0 1076457.564 0 687363.8133 310574.1985 0 0 0 0 0 1586349.163 1302659.378 1366163.961 1201440.954 1593327.16 0 0 1475280.647 1233922.45 0 0 2420972.748 0 0 769870.5363 0 1342059.825 977029.3399 0 976466.1132 0 943558.7433 1094878.428 0 0 0 564990.0015 1138282.535 715724.2077 0 0 0 0 654566.9747 795131.0389 0 0 163032.2775 304623.5007 1044606.018 0 0 0 0 0 0 0 1199183.277 0 1214731.588 1290687.28 1113616.363 1670677.727 0 0 2072501.517 597503.1291 0 259999.9794 1972707.004 0 0 0 267807.3179 480036.3252 382683.4014 1254679.089 0 0 1810497.878 590380.0103 2092073.868 1438041.554 936725.4986 823213.3956 712059.1504 0 0 1110403.852 1286160.628 0 0 918162.8799 1092999.849 1329209.99 872730.3924 460206.8347 585480.234 961347.0045 0 1069269.909 1127057.493 0 841074.9492 1153865.925 1304982.864 1881546.74 1111754.703 0 0 271.9618_44.7 - - - - - 271.9618 44.7 4 271.9978_34.9 274599.4201 0 0 0 0 0 1642597.784 2794261.694 4798784.246 1001223.923 1721345.988 4877010.441 3718661.917 207579.0158 2677021.926 2677687.619 1848233.693 1784665.666 914106.1767 3587716.252 2459615.244 0 5132188.684 4921849.158 0 0 5785890.655 4995517.267 2672126.379 6581249.227 2814142.587 2792212.15 2446375.728 3252001.002 616558.74 5000857.839 5369488.913 2666717.787 2411694.828 4816745.306 1928599.334 3592951.896 763475.504 759684.3486 0 0 0 0 0 0 0 0 1264132.476 1110780.876 1832006.75 1641274.834 1745919.376 1789090.385 0 5246285.851 4272959.818 1478153.832 2624706.554 1327260.863 3614609.632 1986788.366 3916159.394 6540857.255 4869569.841 6719192.025 2771638.63 1752622.375 802113.1054 972877.6002 1573241.497 3809519.827 5095442.45 5703393.468 1317008.092 5219076.34 2343979.502 2355375.896 2315072.696 6434007.754 3471215.988 3468638.783 2398387.834 1275849.603 833162.344 2289948.922 4366938.201 1654101.893 921851.5448 1045440.726 0 0 0 0 0 0 680530.6644 748189.7806 2108057.155 5746541.871 7329658.224 2215274.133 4201083.745 1718332.87 1583991.796 4550666.645 1915197.456 1564153.501 1988595.176 1907045.359 4673256.728 2261328.655 1958614.138 3481554.556 1871217.477 2974514.744 977591.5968 1437003.472 4320683.927 4082724.768 2307770.444 2702520.22 2989065.748 2977504.645 4666208.006 2587309.946 2181927.536 4639088.03 6295785.624 1850101.648 7582187.488 1839310.961 1946468.763 3411462.095 823242.5642 1752541.269 1076320.146 0 0 0 0 1082532.924 0 0 1533760.571 1949272.065 2441793.022 1908781.266 3843015.481 2512975.358 4003141.938 1757168.137 2316260.679 9332873.02 2533199.456 3670992.625 0 2598925.924 3108415.283 7406954.33 4211568.256 3788605.482 2058487.233 1225737.496 946991.7811 1489391.542 1421971.798 4967678.485 2965274.181 1766573.097 1737285.303 2570816.685 1881590.613 3399374.316 2306333.174 1508949.632 4585835.999 2311759.915 2135870.565 3941589.317 2138095.95 0 0 0 0 0 2187515.026 271.9978_34.9 C11686;C18929 Uracil mustard;Drazoxolon M+Na-2H;M+Cl Multiple InChIKey=IDPUKCWIGUEADI-UHFFFAOYSA-N;NA 271.9978 34.9 4;4 272.0635_38.1 0 1625892.567 2533142.375 2280776.719 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 1903312.174 2220974.306 1746588.271 1269757.694 2023200.593 2116609.27 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 1023864.18 1384744.902 1208076.771 893177.9758 1969217.856 1927678.314 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 0 902382.3784 1647257.215 772826.1079 974976.2921 2145998.927 2150704.817 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 715248.7302 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1544924.388 1874336.708 1131402.699 0 272.0635_38.1 C07843 Ketamine hydrochloride M-H Unique NA 272.0635 38.1 3 272.072_28.1 2253351.863 1412765.561 1179029.157 976471.5372 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 0 0 0 0 994758.3432 924776.6115 1145469.344 1638289.602 1272680.841 1617644.965 0 0 932276.3813 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1803193.659 1426700.585 1063135.33 1135818.892 1656737.359 1665944.989 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 1750672.411 1905331.847 1314081.656 1136935.643 957835.283 1202003.463 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 1006411.449 902854.2263 1395265.713 2318308.962 272.072_28.1 C19271;C19471 6-Nitrochrysene;7-Nitrobenzaanthracene M-H;M-H Multiple NA;NA 272.072 28.1 3;3 272.1427_233.5 149253.5948 1013348.421 1226093.028 427934.9385 331056.2753 327038.7583 333352.7405 430122.7115 395400.1786 414985.5399 415369.2399 419727.0347 463341.031 433898.2654 444636.9509 367482.1086 357615.6921 432063.3325 451436.225 454238.4643 430216.1104 463115.9998 371871.8556 411398.1493 387150.7642 351703.4342 410505.1249 474847.3897 341802.8806 432477.8924 406139.4104 435560.6014 402851.3331 438334.1656 446282.6281 448956.2391 424283.6434 373423.0416 345861.9082 343559.1618 375615.1841 290959.4839 275522.9989 252460.8509 248475.5593 266393.1225 0 0 4987948.91 1931771.085 0 2522104.578 350421.83 363817.0664 316710.7024 357392.8077 390576.4757 417405.4674 424943.6661 441410.7798 465740.396 358611.7425 260268.4905 252885.2991 312043.3997 368994.7437 333682.91 354751.4716 392337.1594 370020.1525 472493.3073 405400.6368 342965.0179 355389.5175 387212.9114 382612.0848 388184.2695 346210.5406 363490.5882 323431.6183 334553.9327 308606.5254 364606.0813 362653.1141 374846.1901 399611.6282 396283.1658 378794.6816 403385.2318 393319.0791 391038.3911 363751.5223 283969.6904 329794.6818 0 0 0 0 0 0 356537.8289 445451.1528 323238.045 332830.723 349605.0037 345734.6966 376791.0594 435840.2836 477748.9442 348195.9208 353285.532 331175.8127 307824.665 364867.9373 336692.1803 236006.6723 357316.6102 458976.0865 404310.4571 456093.514 374561.8962 405685.6158 374217.2462 377328.9298 344613.2318 347220.9692 376387.4107 350927.5553 370996.9068 291896.0307 307919.5544 343788.7266 440805.9977 454217.8507 375146.4739 365471.1978 343230.6984 372137.0544 329206.2434 371094.7461 389494.9294 318727.1116 1349726.87 0 0 0 3110403.23 0 393027.9028 372183.5458 382980.8378 400688.1163 333884.6922 410255.4493 443182.0421 398737.4521 445003.9168 465875.9506 389943.2258 396308.9009 465560.4345 460886.3684 368189.9611 375621.3794 480986.7717 434615.873 447838.7641 349524.3256 369235.4079 0 0 0 0 0 0 203282.9961 0 389829.5662 0 1325487.306 247608.0221 0 517027.5635 0 0 0 0 0 0 0 0 272.1427_233.5 C18056 N-Desmethylzolmitriptan;183C91 M-H Unique NA 272.1427 233.5 3 272.1932_198.3 827403.3633 534855.5326 319591.4118 289670.102 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 362968.7953 330289.4005 308700.512 115289.1596 328239.004 304043.379 0 0 0 0 0 0 0 0 0 0 1067611.38 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 241315.3975 264623.1784 89835.63064 87041.34561 245236.1739 246098.6376 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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3492186.503 3522741.935 3474171.727 3622164.855 2968140.899 3464268.952 2315055.982 3358436.268 1343347.339 3666523.584 3801894.924 2189340.009 2744174.571 3644128.278 3408703.469 3386233.817 4244581.742 4125868.449 9044567.139 9445282.232 7422646.313 6406545.102 3217248.286 3230291.764 3873705.591 4234648.533 4106851.108 3147541.419 3108567.129 3233006.378 3712208.25 3745941.326 3182691.361 1980494.836 2805135.249 1796477.335 4342841.627 3048214.607 3807179.188 3011535.441 4264977.717 4213674.982 4655934.34 2909961.474 3803796.222 4047585.784 4241960.157 2736597.353 3108396.178 1911119.247 3367785.114 2783752.832 3818440.395 3935018.466 3913928.05 1818665.895 2514924.559 4166487.31 4021391.301 1947947.794 3853623.497 1968060.151 2945858.965 1795449.374 6314226.965 6032582.506 7357656.861 7884465.277 5751386.548 5724085.099 3411807.53 1886692.056 2939170.561 3272165.897 5648026.152 3809651.005 4774061.305 4598198.783 4649470.007 2692042.119 5190277.042 4863268.231 4192089.949 4304042.048 3875601.656 4147953.719 2961242.622 4389780.354 3307176.576 5376885.228 3746777.64 2852885.873 2191824.242 2327538.611 2736451.307 2310375.166 2912226.093 2098359.53 3326393.246 3010390.059 1930775.83 3268455.422 3282978.408 2990028.169 3387819.652 2970554.787 3148428.292 3530223.832 3600740.508 6180052.549 3305919.016 5861799.773 3727670.06 272.8992_113.8 - - - - - 272.8992 113.8 4 272.9274_24.1 13140007.93 23726098.99 7043988.388 6690263.93 13107240.34 12036947.51 4398249.51 23081069.09 9813035.697 13805905.3 26825225.9 21127885.12 11684001.42 14620605.86 22041023.84 38421604.62 42825351.92 22586263.42 26764038.26 18300614.84 30381142.71 16523303.43 10206656.84 12466166.11 13974432.86 12776165.55 6829638.992 25075681.73 18844495.4 8421161.217 8291940.455 9597240.203 21607755.93 20101955.51 12116977.97 7548187.584 18971815.27 15096455.09 6857459.608 8071129.991 9930345.906 14957227.05 32681743.06 18980167.09 12481856.08 12789128.55 7443759.25 6981920.682 27264922.68 36203323.49 9429950.169 8478109.071 7730074.786 6694390.232 15861019.24 39373004.34 24732562.27 14512651.89 11825067.58 23403356.38 15856048.33 9298727.55 21208006.61 14192708.3 16484596.67 9886537.366 14242703.51 20770080.98 15118353.71 10606875.7 8157234.957 14329264.45 7269590.548 7135185.792 8222569.903 28488568.46 18568043.2 12448440.31 12559736.77 8725514.019 10849284.83 13312748.65 20070382.51 15278030.92 22080820.28 15034460.45 13552312.14 9341935.738 12081506.3 20287042.99 17366762.39 39685678.03 16469212.6 17079332.6 8176794.867 7114405.628 33337351.81 18838207.2 9621274.748 9897840.364 8570567.037 8006633.708 18844657.42 12426527.13 17003046.6 9288478.209 10619865.51 10213239.9 13790853.25 13213113.81 31577407.78 24587514.57 12230292.27 27593029.93 10808654.42 17954806.31 20439939.4 15262761.52 13031635.88 14996607.53 8577071.612 8548394.343 14515831.46 17178858.4 52947610.47 31368014.09 9435339.646 16516227.32 23179554.69 43141852.63 16513724.33 18628087.98 18064224.24 9072732.769 15756565.66 13085847.76 16574221.52 12656725.17 15653059.91 11297797.87 12194560.56 11720195.84 9494513.132 9293014.159 18926849.92 19912357.36 7832874.622 8296496.476 6950958.081 6318398.214 19694695.21 5721638.077 7308873.544 6703824.097 13535817.73 11444165.96 7469115.286 20583592.11 36272292.85 16144332.44 14451168.93 24173807.7 17507955.83 20057663.37 16973413.76 16724829.91 25911697.66 5963240.472 6300043.133 18052830.08 47303981.5 13992770.42 12332797.91 32160805.27 27253374.51 14115803.66 27189772.63 15935490.22 17000955.74 27042022.28 13074450.13 17166422.66 15641909.84 14678718.14 11749759.22 11775409.88 11571498.9 7735188.555 7853350.377 19247456.01 18453679.39 272.9274_24.1 - - - - - 272.9274 24.1 4 272.9565_150.8 2565923.165 1103430.832 1729330.672 1689488.994 2633304.301 2477805.841 4647842.503 4253858.153 3760564.329 3421640.603 3341542.314 3534283.097 0 4024816.122 2688371.603 3571223.44 1671653.853 3137760.369 3842929.795 4301665.728 3933425.215 3256112.617 4697752.036 4387875.057 3096575.168 2951800.5 1542378.623 4128411.107 2674480.501 3297065.816 4154895.085 2651714.367 3680184.53 2401490.148 3626998.944 3126351.169 3867431.736 3622501.177 3834783.581 3604558.6 3686278.873 3201353.393 3029282.883 3331365.281 3002124.966 2822229.096 1946608.821 1837043.335 1089580.09 2101962.321 2256887.412 2316479.962 3187371.906 3655551.325 4439350.472 3274548.065 4794445.702 4734183.278 4635851.788 3133085.945 4923811.691 3212353.725 4183246.483 3084918.759 2126864.351 3516602.869 2394871.547 2295642.427 3475313.052 3552158.271 3492715.475 3374031.439 3901674.496 3821236.967 3303707.216 1198923.293 2410734.75 3666050.775 3567725.538 2292018.858 2462415.646 3293108.625 3144789.083 2656629.567 1318277.202 2073319.122 3285927.282 3250940.826 3441862.542 3078620.756 3518965.29 1185598.762 2062127.171 3084987.532 1690441.406 1509928.633 1443841.881 1694972.86 1927144.075 1877355.879 3990895.145 4134796.769 3338363.837 3081571.672 1409580.108 3897859.338 4105635.279 4038082.956 2770326.247 3668905.283 1478941.125 4256757.071 3407296.508 2601588.222 4091800.396 3772185.243 3888322.887 3673498.408 1447583.858 2637657.66 4423860.59 4418111.697 3835880.991 3002489.793 3430064.943 2314990.039 3881887.837 3582193.513 3027550.775 2283954.854 3342880.642 2423687.682 1620013.766 3813116.937 2333419.508 2400973.657 3660948.929 2468813.735 3193245.827 1441233.893 3473321.319 288402.0947 2010363.345 1833698.18 1469772.036 1403345.083 1566122.41 1558809.849 4200157.379 4339239.284 3448777.425 3041266.909 4207382.407 4479649.218 4055952.127 3957965.748 2631614.922 3634444.693 2950201.844 4061007.834 3771572.574 3374852.517 3408081.988 3552201.917 3611141.402 2480838.489 4066611.288 4665012.772 4802298.036 2956675.766 1917013.957 3014647.965 3441278.524 2819464.774 2614443.378 2584940.258 2134807.247 3340116.855 3594670.565 2550806.719 3106668.821 2201083.608 3162374.881 343683.2561 2109175.483 3342806.512 2273027.082 1395772.574 1290705.287 1005442.001 2178366.966 272.9565_150.8 C20440 alpha-D-Ribose 12-cyclic phosphate 5-phosphate;5-Phospho-alpha-D-ribose 12-cyclic phosphate M-H2O-H Unique NA 272.9565 150.8 4 272.9898_27.5 10719796.29 2412180.511 5388874.038 5161494.177 6847703.405 6744202.852 7793663.659 8052479.592 6839809.869 10600013.69 11114756.47 9780372.595 6956835.665 10614077.62 6402727.385 8428015.652 6715776.57 6211087.267 9882572.321 11717489.46 15433901.67 7240809.024 7699077.272 7977625.887 6548872.426 7063665.571 6110441.065 16881462.41 10107026.62 6520977.88 8892819.876 10006187.64 5724220.219 6061752.392 8932464.994 8754458.666 12558119.78 7465324.981 9286569.25 7291747.369 7830351.089 5845975.479 10221566.55 8940550.441 6193242.144 6283039.728 5070677.41 4645325.814 2426346.036 2045167.882 4063727.944 3483898.097 5848147.029 5904287.995 8162820.182 10491503.75 9520450.168 7309203.739 7292645.872 15973498.2 8781027.991 7552668.815 6853422.56 8653155.759 9140248.826 6625627.955 10957349.69 12016188.95 10905881.44 9710726.259 6562696.365 6407469.304 6288334.966 6653525.224 9546837.43 11737368.14 5910862.377 9951365.494 7208314.166 6594382.63 9984608.104 10368217.81 9757275.401 8332698.661 7491499.882 10629039.16 9868606.315 6419652.341 10570520.28 11260658.67 7322665.097 9251584.521 7403415.957 7182552.458 4098851.629 3696124.1 1764523.731 2468195.128 4345493.117 5112840.458 6064063.358 6421404.638 8947901.513 6320555.004 5378565 6910372.804 9624348.38 7701295.476 10343695.08 6931823.03 2735721.552 12872047.76 6545756.356 11409466.09 8845942.261 8856939.324 7735068.074 10612359.17 11178381.27 9955778.519 6985682.208 6753025.22 12647886.2 5679801.683 7645769.377 8339398.182 8653638.592 6188449.674 7552561.459 8742349.128 10697599.66 8523309.273 8569083.824 9703509.032 11968110.48 10311407.68 14174562.96 10681928.8 12731041.48 7139857.718 7120176.023 7622513.216 4396249.417 4712499.919 2395655.093 1325477.054 3465101.473 4663147.378 7741208.239 6704628.146 7187936.317 7545729.729 9102478.581 9081219.94 9615620.501 8067961.366 6866887.838 5904394.833 9363353.013 10943593.85 6979274.572 11287834.08 6057831.986 5699919.694 5080497.062 8460770.503 8881221.153 7440263.447 6019841.429 7395627.676 8875459.281 10867222.24 8197186.002 12898916.13 9357533.513 9800340.937 9889902.226 9476914.446 9299137.433 12804436.41 9901440.881 11239596.84 8553390.445 12670718.1 9284487.335 8549978.375 7521858.942 3736554.247 3745593.995 2030567.34 9931302.838 272.9898_27.5 C03126 L-Iduronate 2-sulfate M-H Unique NA 272.9898 27.5 3 273.0054_26.1 404292.587 754448.085 583217.0277 592711.8138 0 0 0 0 549766.4066 0 0 1253499.841 4270794.786 0 0 2088557.982 0 0 0 678706.4009 0 0 328038.0107 407069.1232 0 0 0 0 290465.1033 494756.3988 342761.5797 340809.0478 367184.5975 288526.1606 340049.9014 348905.7857 573435.2196 588091.0481 0 0 521949.1582 363304.2415 0 0 0 0 535516.1974 434092.0167 1322903.569 545605.7691 196517.8855 216063.351 0 0 0 0 0 0 130947.9758 676520.2411 0 331491.6383 95478.66211 0 1550637.315 0 0 0 0 1693775.831 0 0 0 0 707036.9137 0 96468.6375 0 0 243698.6831 2970031.938 0 1655320.137 356141.7754 0 3088577.312 0 0 0 0 0 0 0 0 185884.9628 208006.128 349456.1179 478648.169 117235.03 167890.6429 0 0 0 0 2542059.303 0 0 0 61885.49496 737155.4347 565145.4397 0 0 0 16967.64043 0 0 0 767411.8177 63664.19169 0 0 0 0 3424456.557 0 2832564.071 0 1280417.517 1990345.989 0 810553.9818 1727550.812 0 2094265.302 0 0 0 0 0 0 0 142738.0339 163699.9332 168510.264 38737.70466 0 0 0 0 0 0 0 0 0 0 1583139.911 1759097.195 0 0 0 3163484.136 0 0 0 3523105.356 0 0 0 0 0 1342933.498 0 0 0 0 0 0 0 1933314.653 1296002.475 0 0 0 2835110.655 0 0 0 0 0 0 273.0054_26.1 C04666;C04711;C07268 D-erythro-1-(Imidazol-4-yl)glycerol 3-phosphate;D-erythro-Imidazole-glycerol 3-phosphate;D-erythro-Imidazole-glycerol phosphate;5-(3-Hydroxy-4-acetoxybut-1-ynyl)-22-bithiophene;Nitrofurantoin M+Cl;M-H2O-H;M+Cl Multiple InChIKey=HFYBTHCYPKEDQQ-RITPCOANSA-N;NA;NA 273.0054 26.1 4;4;4 273.0713_35.2 0 17535804.65 29238597.05 28919129.04 0 0 0 0 1608923.824 0 0 1671660.753 1936674.081 0 0 0 0 0 0 0 0 0 0 0 0 0 1881098.196 0 0 0 0 0 1793467.7 0 1507567.166 2427987.496 2002032.029 0 0 2125894.601 0 0 0 0 0 1564228.577 25143567.85 32650261.76 24632420.43 13209845.66 22988332.43 23159201.32 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 10041758.1 14353821.29 10851333.73 13598436.14 23137935.27 24029164.05 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 14678098.89 17586652.24 13405737.1 12234254.39 19889237.34 21575345.08 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 15432186.21 18916670.48 12636603.04 0 273.0713_35.2 C00284 EDTA;Ethylenediaminetetraacetic acid;Edetic acid M-H2O-H Unique InChIKey=KCXVZYZYPLLWCC-UHFFFAOYSA-N 273.0713 35.2 2 273.0909_29.7 4747169.674 1127774.312 2323150.161 3008836.63 3288363.911 3936512.89 0 4489057.257 3048857.07 2408946.945 2664189.976 1901630.478 8108059.068 2909663.504 1258490.95 2242059.137 3061838.266 2032561.094 2973853.803 4155383.837 2916818.825 2422693.611 2598304.988 2746717.291 2743551.762 3746537.303 0 2745526.625 4162269.146 0 0 0 2677588.674 0 0 2278907.08 2011147.391 3212275.659 0 578026.7481 4565180.059 3656864.248 3157532.881 1202668.124 3075226.802 3336105.246 3752683.417 2020518.263 1168039.215 4272015.326 4536708.42 5329660.1 2431945.323 3503976.168 0 2907306.587 3715489.967 0 0 0 2183267.483 0 2229954.816 0 0 0 2173242.903 2457484.453 1357697.594 0 0 0 2840827.586 3353805.068 0 1191018.55 3814792.065 2110893.256 4060845.433 0 0 0 3754357.802 0 3035268.764 0 3950134.241 0 1634909.173 1709780.947 4181235.112 2898327.278 3458681.655 2972165.147 3506017.748 2791412.026 1276826.111 2719079.306 4080352.268 2765758.422 4703543.477 3378758.801 0 0 3294916.305 1654682.714 3280003.356 0 0 0 2425182.657 2464909.644 1440101.612 2829090.391 0 3041770.923 4087731.319 3333212.045 0 0 4551056.811 3291376.223 2961754.509 1048363.43 2722687.563 1536804.965 0 1912128.49 2579865.454 5960817.383 3871627.932 2749209.495 1355908.268 0 0 0 4514858.682 1547588.165 0 0 4084005.836 3853184.254 2463972.246 4328298.103 2790812.318 3734459.17 2501715.093 2262808.69 3800527.948 4134035.07 3439103.175 1474744.965 2751639.497 0 0 0 0 5073510.9 2051143.19 2244293.529 0 2210871.257 1924552.148 2388342.529 3005554.313 735746.7806 3198250.694 4361905.573 4567093.032 1681621.628 5634992.875 3407439.99 2239488.887 2505815.186 4294318.778 1741121.917 1759979.451 2829404.927 3980286.337 1237601.077 3050382.658 2735618.438 2382519.147 1531520.935 1113419.972 3311360.481 3731283.369 2850693.155 2291002.448 3957853.313 6331010.156 273.0909_29.7 C06952;C10628;C14897;C15533;C19037;C20199 Cimetidine;cis-Hinokiresinol;p-(34-Dihydro-6-methoxy-2-naphthyl)phenol;4-Fluoro-L-threonine;Chloromebuform;3-(3aS4S7aS)-7a-Methyl-15-dioxo-octahydro-1H-inden-4-ylpropanoate;917-Dioxo-12341019-hexanorandrostan-5-oic acid;DOHNAA;HIP M+Na-2H;M+Na-2H;M+Na-2H;2M-H;M+Cl;M+Cl Multiple InChIKey=AQIXAKUUQRKLND-UHFFFAOYSA-N;NA;NA;NA;NA;NA 273.0909 29.7 4;4;4;4;4;4 273.1095_82.7 3803550.172 0 1744540.199 1856288.037 0 0 0 0 0 0 0 0 0 0 0 0 127181.9379 0 59561.28868 0 0 0 0 51697.64754 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 103043.3206 0 0 0 0 0 0 1913774.345 1818068.727 0 0 2097657.386 2087237.004 0 0 0 0 0 0 0 0 51789.28821 0 0 0 0 0 0 0 0 0 0 0 0 0 0 495350.6546 0 0 0 0 0 0 46273.86876 0 0 0 0 0 0 0 0 0 0 0 1741291.534 1839599.755 0 0 2269381.176 2220901.691 0 0 0 0 0 0 0 0 35090.53158 0 0 0 0 0 59235.64873 0 0 98768.99289 0 0 0 0 0 0 0 2528368.297 0 0 0 0 0 0 0 0 0 0 0 0 204629.7644 0 0 0 2035828.238 2306508.876 0 0 1406530.241 1386142.438 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45370.09315 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1588578.842 1548506.652 0 4073041.434 273.1095_82.7 - - - - - 273.1095 82.7 4 273.1693_133.4 0 0 255233.2695 138430.1195 246362.3624 229155.752 214000.8359 338918.4202 416840.2613 165309.0726 334234.2203 307205.552 93722.32744 306868.0885 183266.8375 272830.6865 172302.0129 232430.7919 168889.0223 524542.0492 237599.7532 386497.7142 250144.8869 386711.2477 285979.1935 362047.0803 189058.1885 236397.8415 212957.1808 463346.0861 341405.4006 371553.4308 270629.9216 335208.2554 221546.8682 348206.8859 299238.899 374941.9255 174360.3147 302840.4437 187444.3587 312193.3724 375280.0336 181885.3966 375464.0753 372625.7719 220850.0238 438659.679 341106.4537 341910.9717 455747.4648 422368.4496 310748.8062 372002.8561 161011.6736 113246.2468 194428.6447 324562.4971 344131.5794 319494.0699 457599.4118 342681.3636 426786.3654 370699.5784 215565.1927 529800.9189 192225.5117 412473.6108 307617.6328 309445.1527 180457.869 199241.1515 206873.2928 155460.3421 322605.7016 213733.5389 341042.4957 390225.8194 227734.0029 165134.9615 311002.4718 304370.3369 314677.4292 213104.4482 320743.2322 248288.0595 39969.94903 179271.4654 266526.8065 164004.5522 327206.2567 275009.3853 219958.3057 139099.0966 194437.6639 606037.5885 235570.2041 216964.4309 323945.4154 371352.9708 283707.3852 185296.7438 222414.014 302757.677 161250.3481 246825.053 264822.2841 442336.5564 338573.7332 415923.1602 508150.0372 220903.5583 166961.2998 267808.4442 285661.2864 214507.3707 195541.0203 279704.1392 339981.893 334579.7869 411868.0321 276563.3116 190653.3306 244076.2782 391318.2973 261321.7077 254238.3264 322900.9201 242327.4583 283031.9384 349430.8064 328908.481 659909.7186 245307.745 408681.6852 174616.3636 83538.72505 394131.6801 301789.2919 425192.4439 224546.5659 219829.2063 259477.4442 247515.1834 0 272093.6347 0 0 175315.6367 211062.9005 218452.891 266702.3886 337938.1384 196060.0691 305655.231 148138.9429 201267.7839 1125112.569 349739.6623 300148.2887 252778.6356 545409.5964 277053.5006 200215.8396 239888.7375 222752.3711 166604.6233 258517.2217 225214.2776 206421.9845 198411.9322 340209.102 217847.6524 267186.278 257905.7021 285020.842 243696.5398 266763.1889 505287.4804 193570.275 322417.5002 295186.0359 152916.7851 303210.9114 407997.831 202617.6996 205958.1944 0 196228.5259 257761.6157 238147.5146 273.1693_133.4 C19898 Manzamine A;Keramamine A M-2H Unique NA 273.1693 133.4 4 273.1843_182.1 142550.7748 374720.1138 421553.0695 195230.8008 0 0 0 0 0 0 0 0 28363.50764 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137428.5694 209645.8239 449478.5166 235315.2842 270397.862 181037.1584 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192629.3748 131616.0933 270197.0594 292086.4389 221289.2526 145714.4766 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 177562.9868 435624.6434 0 269453.0945 159282.3359 136027.4667 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 580889.3289 446962.8385 263217.1123 188255.9151 273.1843_182.1 C07254;C10903;C15257;C18524 Nandrolone;Cinmethylin;17beta-Hydroxyestr-5(10)-en-3-one;Prenortestosterone;Empenthrin M-H;M-H;M-H;M-H Multiple InChIKey=NPAGDVCDWIYMMC-IZPLOLCNSA-N;NA;NA;NA 273.1843 182.1 3;3;3;3 273.2055_210.4 23595748.91 13752827.51 15440216.2 14822585.92 1693373.824 1740451.047 1938015.057 1258996.364 1400113.314 1319734.77 1361077.661 1443263.444 1641787.966 1312559.787 1436190.798 1455996.591 1473390.942 1395864.727 1346473.023 1563116.427 1334652.958 1326064.194 1304449.292 1846951.959 1715863.723 1774908.674 1396756.08 1388613.342 1164766.451 1545359.227 1353211.558 1538188.683 1476605.42 1410647.869 1693307.702 1426610.681 1993149.037 1420622.611 1443809.237 1518876.113 1677750.263 1757131.614 1359515.982 1630608.788 2022466.022 2094934.306 13153521.94 13669166.96 9818256.605 9574767.001 18410781.22 17722558.6 1872345.303 1931643.292 2091497.368 1917085.846 1340287.268 1478780.497 1566534.801 1451713.744 1513101.77 1171354.263 1940334.153 2741081.143 1917578.457 1749325.996 4225683.553 3100009.421 1653373.849 1551228.472 1734332.889 1474069.981 2167536.4 1745633.245 1544209.885 1617726.066 1091072.92 2043370.786 1187661.678 1197746.168 1707936.102 2101183.213 1587899.308 1452002.558 1509532.68 1514753.298 1469847.195 1636625.078 1805322.15 1454955.783 1505437.216 1895791.305 1519194.118 1488847.902 19718051.01 19057164.85 8372227.261 10676593.51 16711643.06 17295169.5 1548006.503 1579502.422 1862960.699 1743383.074 1684062.181 1555393.836 1630855.202 1655610.485 1745692.708 1261334.713 1356307.868 1327109.598 1746528.671 1332974.82 1535744.717 1764343.566 1930552.33 1551967.588 1785128.775 1936023.041 1454306.768 1475297.722 1713144.096 1503973.141 2002718.284 1390098.939 1841324.046 2831012.514 1681898.366 1388926.893 1628236.451 1484270.588 1356460.678 1735783.005 1893768.472 2750381.064 2181458.499 2073650.27 1955122.342 1527266.238 1588008.867 1451269.037 19361917.52 18708605.17 11072617.61 9040509.978 13543943.97 14683392.37 1471444.067 1554588.786 1412903.994 1572704.83 2063022.204 1553687.715 1411674.723 1472070.53 1672710.82 1592287.795 2402204.623 1377786.972 1250371.854 1398893.405 2394474.924 4917773.474 1661079.681 2149112.96 1531389.709 1554414.337 1369427.853 738976.5062 882250.5546 444420.7748 1034521.642 1336735.371 1140206.821 848411.5907 1062481.466 2765866.396 979164.5165 1072475.302 1166940.33 1233804.411 1206067.452 1569485.662 1829033.032 1158544.991 761621.931 16257614.74 16718694.23 10466433.66 19891247.99 273.2055_210.4 C13854 1-Dodecanoyl-sn-glycerol M-H Unique NA 273.2055 210.4 2 273.8815_184.5 67329739.07 23276095.98 27457168.81 26344116.48 26078946.38 33933921.51 40946656.88 15879066.39 13947631.33 15303727.71 14634816.55 14548364.13 11883880.57 12726946.56 12999162.18 12099087.78 16307516.44 14789037.78 14164181.27 12248976.9 11779976.32 13003366.5 16528922.1 11944615.84 15162667.45 12882244.72 13323759.01 13003981.51 15247210.51 0 11426329.94 13817365.65 12253389.78 14604184.67 12735782.96 11726634.22 12989349.58 15088882.13 20042626.6 11877639.97 17043418.56 17985233.57 16169534.77 14647896.76 11980542.28 14578042.88 24108503.19 23945994.89 22611887.01 0 0 0 0 0 34135791.47 40635337.08 16969778.21 14640177.91 10540608.94 11085595.91 12979935.15 14372420.6 15564827.78 26545930.25 10789886.16 24094759.18 12022686.41 9775545.302 12423604.85 15059573.31 9597591.696 10857703.45 12966162.37 13459411.76 12110606.56 28534938.38 32436724.22 12731954.74 22400622.31 12838145.66 21930541.86 11009835.59 13513779.09 11973910.04 30949268.26 10928946.55 19048407.43 11313814.35 11022081.03 11959243.4 15916136.47 10776835.61 34627887.01 19059204.47 0 21909902.72 0 0 0 0 0 0 0 21979455.09 21956287.34 25493210.94 24413424.17 23538326.68 22232822.15 19301221.89 14267057.32 13704885.03 16944541.4 10379274.89 24485483.38 25595562.46 27978043.07 16832720.7 19013380.68 21487815.93 26755949.64 31919653.9 20811783.75 28338451.4 1275848.754 18274277.59 3206583.223 18758088.81 16928385.39 26209786.75 18240866.31 10427688.33 16658825.16 28294376.28 13730734.28 10143085.91 5879591.213 29696648.67 27565469.15 10419036.13 28723622.45 21619813.83 7052134.257 10476072.13 15350154.62 0 0 0 0 0 14331651.67 20814904.79 20847531.96 23537994.65 22688240.01 24011999.23 14938100.27 0 22959406.83 24751928.1 24765168.5 25879200.65 5486608.626 17603480.67 0 17575384.05 25113977.71 30574810.15 30443854.6 24120647.76 25237578.1 9241668.04 20821020.81 23382875.67 26319539.05 26198202.41 23315496.43 0 22988864.58 21278658.16 23844626.74 22508742.45 24155206.44 18322208.35 26252138.66 25403939.46 27686133.73 12229271.73 0 0 0 273.8815_184.5 - - - - - 273.8815 184.5 4 273.9156_165.8 573871.8746 171238.1864 195165.7225 201048.6007 426050.4763 461055.0759 702103.8459 675171.7237 588724.9004 529046.3448 508603.8663 518721.4991 551469.6972 559910.7211 642917.6098 434233.3664 539368.4175 714590.8137 610802.646 665406.7561 630079.7414 469968.0005 830710.6656 656775.661 495757.175 422362.9954 682747.3441 537638.3668 455812.9946 319419.8124 534142.9737 598839.004 560300.9467 546676.5771 564291.1802 404629.1567 611030.5297 457338.8575 396391.0602 335128.9146 334858.9329 189968.008 166866.0461 173318.3814 197003.665 272614.4169 151431.9673 150479.8471 144898.209 295535.3939 228954.587 309279.8858 568724.2027 562061.5306 517521.8974 602925.4749 579431.7247 610227.6065 605811.3739 590565.0593 672562.8762 658096.7244 573878.7574 843231.9198 180765.5542 560618.2108 464494.7072 503636.7022 526042.2234 471428.9737 534592.5415 513478.1583 693791.6734 649379.4137 519664.2904 428299.706 430560.5861 414079.0445 411457.5197 358711.551 213037.71 279454.1162 238797.1539 435326.7256 464046.8634 418550.4477 512624.6816 477358.8777 526448.0414 412483.1728 564978.1621 456417.7817 468803.7461 404313.4942 167622.7541 239642.8548 217400.2532 246382.8075 279583.9541 296653.9576 571909.3645 426615.9517 472773.7036 569757.0866 548660.8 592205.5141 666712.3947 514221.8769 470334.07 262442.9374 353390.6115 518618.915 230130.2815 380113.8683 469832.0233 473827.7542 498240.6048 529491.3656 405266.1644 631264.0107 781396.2298 776657.7504 622676.3684 592588.655 385225.5798 372558.3944 656062.4795 373968.7496 300151.3576 170429.2395 186558.7311 487295.4894 477081.9752 685147.3379 472014.4404 542019.4147 437376.1024 419600.5084 316233.7822 436874.8813 585197.9153 497347.5725 272546.6289 295078.8684 74519.31179 284006.2492 271946.6308 317706.1999 558103.7955 631125.9307 390495.3249 712687.1554 673101.5849 693908.3102 653104.243 593794.7137 258012.1655 365408.6733 671790.038 659985.731 476057.7099 385092.6436 491217.593 446031.321 467142.9588 509466.2057 616478.2084 812985.6988 776830.683 317957.2817 267759.7546 301551.602 418581.8855 400923.4881 380953.8305 246936.1112 276811.005 295291.4743 657056.7633 422366.5693 360872.282 473173.9215 333241.7445 385913.562 250491.2455 359926.0149 335919.0536 0 219767.1721 0 445998.2536 273.9156_165.8 - - - - - 273.9156 165.8 4 274.0998_20.8 0 0 0 0 0 0 0 0 0 0 13867.14997 0 0 0 0 30732.25935 0 0 0 0 0 23689.23822 32604.0875 0 0 0 0 0 26644.50177 0 0 0 48306.30032 60551.60795 23529.39464 0 0 0 8248.90168 10149.05945 28919.85433 0 0 0 0 0 0 0 0 0 0 0 0 0 212921.8977 0 0 0 0 0 0 0 14628.77293 0 20680.80189 0 0 0 13426.0615 20281.89015 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16589.40842 11440.46293 0 0 0 0 0 0 0 0 0 0 22143.02589 0 0 0 22056.39886 0 0 0 17759.01079 35131.30484 0 0 0 0 0 0 0 20364.69677 0 32480.93031 0 0 0 0 0 447863.7135 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18069.49359 0 0 0 0 0 0 0 0 0 0 83217.14417 0 0 0 0 0 0 8969.741484 98117.42792 0 0 0 0 31454.64621 13962.40241 0 0 0 0 0 0 274.0998_20.8 C15040;C18722 GYKI 52466;4-(8-Methyl-9H-13-dioxolo45-h23benzodiazepin-5-yl)benzenamine;Diphenamid M-H2O-H;M+Cl Multiple NA;NA 274.0998 20.8 4;4 274.1031_29.3 7264131.805 13526801.26 1935807.992 1301124.287 19045674.1 18413884.74 2338585.675 14001999.87 6739159.801 9804254.367 22853044.55 19413058.55 26819567.3 13873243.96 13478835.78 24905590.61 28816189.88 12584894.02 14603893.64 13894522.69 17679258.15 14823920.32 20938876.08 14681918.22 19023017.91 19265856.91 5698389.031 15550742.47 17421387.84 11004071.75 7883661.804 8126573.079 13483376.14 12674993.25 6146338.397 14374088.83 19026600.34 20310163.53 5076235.169 4785916.082 11865552.2 16264553.87 21920450.93 12208045.29 17547362.48 17300550.1 1969123.466 2304060.745 19522342.36 23822613.4 11874790.55 12369510.8 10712509.52 12203197.3 9508724.577 16509627.41 13304590.54 5587632.819 4888293.317 20711071.69 11194414.6 10891032.28 12860841.7 10956459.25 14788629.58 7849981.85 8220741.438 13396160.95 9966156.296 11125450.66 9320633.262 9393675.479 10999954.77 11748270.31 9135126.692 12064348.34 11138349.96 10017948.84 9343488.02 8520274.628 9268631.486 9902599.613 15584136.13 15865975.04 14183890.36 49677013.57 9613780.283 7565416.21 10237601.38 17006316.36 13221322.78 23420455.99 20900692.59 21179335.97 11693214.25 12577011.92 23646693.78 19436616.86 6830519.249 7501803.768 9610090.222 9243092.848 11594554.32 5911930.731 31913621.94 6877313.515 9102149.56 7762887.874 10033819.08 6942672.404 23193302.65 14649601.47 10648708.41 20075878.41 7286908.601 13490596.48 14750053.53 12255229.67 8742489.368 12278594.6 10131515.75 10093577.82 12315534.38 16128777.67 36707313.3 24406463.4 8031170.855 9488812.007 28449190.33 27598423.37 14486832.3 14073966.18 11705585.87 6336088.082 21598061.25 9750442.708 12516212.42 11526426.78 11638278.06 13043717.74 13936120.26 14652984.6 7705909.779 7295477.593 21697827.14 13594706.94 3120333.85 4057010.594 7633727.694 7030625.593 15192380.24 5441765.584 4695027.156 5976411.383 13594885.19 10003651.15 8655490.644 20245423.38 22180899.56 12456333.68 16303624.67 22052110.97 22031960.23 23856065.84 18485417.02 15247118.26 16689697.86 7735014.818 6827186.127 15445735.11 33960555.79 18482687.27 9160608.011 11458093.38 25038967.49 14375901.19 21792559.87 10412649.63 14040069.27 18400611.2 24640941.39 16956667.22 12599434.28 9912304.472 13126385.7 13216150.54 13483956.13 2813628.725 3371043.649 14169926.7 10820310.75 274.1031_29.3 C05283;C18048 (5-L-Glutamyl)-L-glutamine;N-Succinyl-L-citrulline M-H;M-H Multiple InChIKey=JBFYFLXEJFQWMU-WDSKDSINSA-N;NA 274.1031 29.3 3;3 274.2088_221.1 3719577.784 2101485.378 2163659.003 2344171.106 194559.9167 198953.2877 230440.3223 141076.7576 186146.667 149816.8129 150096.4483 155516.9227 202801.1762 152814.1843 163674.2432 147620.0065 167217.8227 152266.7667 141211.4953 180022.0244 145873.8581 150868.832 141570.4736 234244.669 189170.8892 180991.7978 165258.6821 157287.1401 151070.3339 146931.9246 146605.119 173964.8716 155450.6423 159860.9462 191575.1241 182149.7686 209201.3419 163115.9401 155245.27 153335.7187 194610.4736 199082.2199 179255.4462 219779.5883 240232.3967 248722.5704 2214979.585 2100477.143 1483817.868 1385720.279 3042339.299 2876376.279 229101.1302 208975.5145 269575.6611 203669.4099 222339.7862 135240.2944 160936.6036 176321.1048 141257.5872 207111.1733 368256.3981 412335.7433 167333.0844 193228.678 638865.2037 466978.4245 171681.9499 166558.6982 171218.4978 123248.2621 209052.6161 212687.3441 113859.145 121626.3906 160383.4104 198848.666 157323.3629 171060.9241 149748.0286 248110.669 93751.64611 186653.1362 100640.6501 164640.8494 130747.3375 195560.6844 155543.7071 133809.0702 139150.987 176263.8053 207789.4986 210389.4646 3230537.483 3042877.324 1213546.159 1497714.557 3210826.846 2659216.25 158080.0277 184978.0853 228000.6335 148365.038 216139.9426 186716.8229 157709.8677 146161.5362 242156.8354 185227.2178 183302.5746 121495.5269 141888.0637 161877.6476 175618.6286 245136.9891 256508.3799 154190.8705 163988.6684 160009.6253 160164.8613 147068.4164 167972.4299 191340.8739 205773.1033 146895.7222 157781.1158 374674.5882 257949.857 238805.8139 140197.9259 258604.7736 185869.6306 227869.9333 203821.0932 289110.7706 200193.1005 216901.9673 198140.5881 209005.6925 146658.3857 182504.6898 2981174.295 2863299.213 1727628.98 1324378.075 2187226.856 2086954.527 127247.3479 130442.2561 125576.1652 130550.4597 255583.6689 258933.8851 98959.78115 119871.0695 62677.43456 138284.1172 271233.2576 94639.14572 0 103943.2918 233034.6487 586085.3138 178739.642 202023.2179 131121.5154 145641.9635 99323.30436 153146.5843 60450.55625 237204.7548 118845.0125 90527.40813 76245.21286 0 1612669.043 287201.313 177107.0302 195616.6761 40915.87733 71883.27573 0 181411.6229 196773.1236 47380.105 122983.033 2415044.289 2402648.319 1446317.753 2814674.394 274.2088_221.1 - - - - - 274.2088 221.1 4 274.7878_30.5 0 0 0 0 0 115861.2704 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 44455.64243 44974.09219 0 0 0 33631.99966 0 0 0 33591.93123 0 0 46996.12204 28614.07924 0 20767.43173 0 0 25521.00458 0 0 0 0 0 0 0 0 39959.16904 0 39138.02641 0 0 123631.4179 0 0 0 0 0 0 0 83652.49122 0 0 0 0 0 0 71214.62605 0 0 0 0 92721.92835 0 0 0 0 0 31059.15423 40345.84276 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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23031906.06 19701877.36 22343939.38 21152196.32 21906530.06 23296733.71 24272875.51 23361416.52 19620068.5 17847532.37 21751521.35 21700095.85 22918963.16 21112910.65 20586411.71 20386651.79 25024154.96 22252095.4 21042099.75 23444310.47 22842405.26 22509636.37 23970491.38 23137043.24 24180475.57 25047738.27 22255295.3 21806863.98 19065956.24 17780275.29 7313869.713 7317065.431 4163871.008 7242814.588 6949277.587 7709579.289 19379462.58 18515768.55 21510210.14 21599438.75 19303614.53 21669495.59 24268018.15 24704346.82 26610592.87 15769732.64 20570336.87 24051922.94 18140184.83 22973611.7 21441724.96 22927836.71 24617764.08 24736685.71 22692080.97 20854836.96 19425533.97 19059225.34 24591781.1 21837759.73 24646379.55 21943426.59 21648213.55 24016043.29 19657652.26 22632201.82 23809426.58 22487370.47 22500272.64 23234310.68 25328129.8 21038273.13 24651750.58 23740186.01 21381424.29 22876665.27 17641853.02 18676013.46 8152944.651 7244300.61 7798732.626 7149267.081 9073089.406 9947687.701 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7536471.432 6582670.753 7207659.172 11822787.79 8352675.413 6541836.391 3847337.036 7421281.813 4638507.391 4186439.911 6379254.63 17527588.62 10659937.09 6459261.553 6964464.636 5481921.448 4661907.05 5788530.357 12670886.99 7532930.48 13759793.45 7882461.959 6326505.755 4750513.174 5363675.914 9689471.02 9457339.961 24104402.96 8979314.381 8992647.881 4932350.75 5408649.974 20256481.23 11379445.26 5477925.762 5260070.598 4635180.377 4502271.909 10976139.74 6802698.1 9861075.332 5333053.512 5502398.952 5404132.282 7030392.119 7433001.989 18777102.63 13766560.39 6722245.279 16824958.28 5790806.108 10792811.98 12964702.47 8866516.892 7197838.579 8592018.719 4519707.976 4477310.933 7795909.901 9925511.286 31872790.88 18460447.3 4954589.146 9122684.251 14225890.47 26992733.16 8946765.717 10941362.37 10458225.83 4754503.933 8799638.912 6911937.23 9189151.397 6329774.32 9065624.211 6128033.632 6650418.692 6739841.961 5281401.717 5139095.957 11286783.6 11208327.69 4926625.169 5145021.012 3967883.614 3541878.078 11390792.8 3017467.135 3692427.385 3682020.242 7545691.666 5480053.853 3625403.21 12239772.16 23648380.72 8677132.531 8707314.517 13545245.58 10436276.54 11782143.21 9486190.628 9936847.542 15683085.68 3107400.388 4006930.197 10605571.5 27760856.6 7463326.184 7002003.68 20578575.29 16326120.58 7398571.456 15519325.22 8794397.083 7512435.903 15507659.08 6794398.584 8895597.316 8435091.87 8124092.4 6100468.528 6023677.846 5945506.191 4499758.736 4632100.847 11422665.11 11432195.8 274.9246_24.7 C07308 Cacodylate;Dimethylarsinate 2M-H Unique InChIKey=OGGXGZAMXPVRFZ-UHFFFAOYSA-M 274.9246 24.7 4 274.9743_132 252751.0902 0 557000.6283 605803.3541 1980136.103 2137960.69 591578.5253 680419.8909 1211692.238 1315179.157 1489129.236 1238396.834 1335583.533 1546847.11 997004.251 1353701.154 1137880.446 0 1511772.809 0 1397742.898 1097293.699 590024.9802 528814.0226 2252533.083 2259443.473 700362.8902 1429945.929 1098268.55 980546.2444 652761.4609 610089.7373 1181262.094 759271.8976 1283064.929 755893.0728 798193.3072 498491.9215 292018.631 255568.6852 216700.3596 681148.5622 961958.9586 957239.418 1691504.108 1652957.641 474823.4727 247232.1325 0 401965.9366 893702.6687 0 941117.7708 549891.9955 1074730.061 849043.602 936363.7455 731074.1259 989925.8544 0 463355.7441 354325.3591 1684978.022 682608.1662 1014994.079 192254.8932 0 805273.5133 556456.2845 670703.8883 602777.6785 437402.2825 399469.0445 259811.7724 762291.7379 1508588.346 778117.8571 470028.8598 431060.408 588568.6557 880285.7 0 1809011.865 1208582.791 1490921.016 878101.3445 1141219.419 348747.6519 285751.2906 1197540.624 0 1212159.787 2201636.743 2382882.129 963186.4602 864615.679 401376.232 0 434540.0307 672417.4789 542056.4713 344643.8293 2701094.137 848563.9634 892482.7049 818773.5511 643640.7788 822346.6846 1189700.12 962086.0251 1126977.948 747240.5558 1845592.707 1449537.115 872122.3132 0 0 1025042.726 808281.295 979094.802 295949.4236 0 0 761528.1676 0 1481372.532 447550.2173 928481.6214 1190668.474 1155050.358 1540261.726 776687.7898 0 565448.8578 816425.8033 692441.7246 336342.8514 0 1459455.883 901457.7329 1400261.837 2168649.412 644328.542 378922.9863 185935.7979 0 428559.3156 510609.1698 0 0 0 0 421894.3821 0 731507.0008 853864.569 981121.4914 1759737.196 831846.4729 891996.2795 1417425.841 1312386.05 2769410.792 1709803.728 1239092.028 1341149.38 1228546.252 330373.5414 0 929300.278 1141642.341 670528.4529 437940.0499 1033143.799 1067446.827 1408646.33 0 666697.3687 808134.5187 0 370465.0621 1014444.1 713718.4024 1136225.496 879404.2153 1604367.24 1493619.257 423159.9714 363628.5466 0 0 274.9743_132 C18458 Diclomezine M+Na-2H Unique NA 274.9743 132 4 274.9869_26.6 5809400.283 1387992.124 3381701.06 3219438.399 4365784.774 2943158.66 5442957.542 6552441.916 4902701.648 7260742.886 7674770.175 6384457.925 5018485.599 6847449.476 4831559.559 5622837.311 3635363.334 3878205.842 6156382.759 6857377.92 10040077.65 5324109.023 5108881.469 5565516.752 5406987.438 5276167.717 4812032.473 10071537.79 6408441.053 5225480.459 6230884.229 6060285.346 3516532.309 4400887.214 5788041.797 5554275.414 7475738.432 5289287.2 5724654.62 5110307.93 5130379.332 2187289.919 7101525.292 6368926.306 3279678.988 3774383.056 2842644.782 2771987.07 2918546.903 2545188.63 2885980.946 1811915.005 2779843 4195656.559 5257242.528 6484924.541 7094047.041 6439428.487 5299725.432 11298317.79 5526021.631 4950834.601 5222564.006 5686638.698 6575610.666 5087842.433 5975390.786 6722213.173 6538133.757 6414810.439 3996718.614 5369202.786 4638001.374 3840364.131 5669918.768 7632447.063 3043416.069 7137170.643 6159563.218 4804829.697 5055927.462 5163167.597 6264692.351 6623183.962 3993961.528 6383109.154 5687307.05 4109207.161 6046829.381 6966555.233 5264964.668 5528244.683 5008881.737 5178703.098 2927972.912 1473689.074 2063570.149 0 2687514.853 3243789.338 4164574.192 4665037.502 5891030.541 4117657.668 3915133.413 4348488.357 6849389.78 4422008.058 6602054.792 2142185.214 0 8590889.334 5187743.355 7117308.16 5106871.549 4607416.437 5426518.968 7307521.281 6053288.898 6359252.133 5705904.713 4634310.954 7012829.381 4369815.985 5029474.529 6214368.377 6131396.693 4233224.259 5099389.997 5594753.847 6797633.365 5506204.46 3964237.858 5637790.346 7522506.735 6335343.343 9453011.803 7345493.47 8657083.63 4413792.41 4167324.683 5271756.358 3354832.389 1666686.886 2495321.163 2644849.175 2624882.865 3334515.304 3681690.292 4603386.067 3390460.361 4203688.36 5202493.971 5199204.797 6392976.602 5182639.19 4411033.904 4444963.725 6371963.262 6886983.118 5619550.297 8287736.786 4804589.681 4570178.015 3799330.865 5565823.885 6262368.26 4275156.095 4213859.137 4571949.051 5614954.107 7079606.456 4812366.873 8657870.345 6408034.515 6188228.304 5824580.588 5804575.859 7241728.28 8071304.049 6373689.911 6267886.15 5146312.055 8416371.549 6683595.922 5597801.014 4664678.176 2966323.992 3455240.457 2279256.974 6954446.998 274.9869_26.6 C19240 Nifurthiazole;2-(2-Formylhydrazino)-4-(5-nitro-2-furyl)thiazole M+Na-2H Unique NA 274.9869 26.6 4 275.0231_24.9 0 2558843.9 3426322.738 1131198.106 3813061.205 2437110.56 0 0 0 0 0 722501.5297 1509453.276 0 2266444.755 2678776.661 2948703.589 1569168.956 0 2289845.424 2902202.75 0 0 0 3296982.008 3100995.615 0 2248985.863 0 0 0 0 1956642.524 0 0 0 0 0 0 0 0 0 1902938.335 0 1372237.971 1282092.047 984854.5519 0 2479885.576 2704640.859 2489622.977 2314856.529 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 275142.6055 0 0 0 0 0 0 0 1970730.979 0 0 0 2561167.006 2216366.455 0 1487815.31 0 0 0 0 0 0 0 0 0 0 0 2190237.996 1070039.491 0 2040347.657 0 0 0 0 0 0 0 0 0 1257520.897 4085420.979 2055260.276 0 0 0 2840993.701 0 1176259.148 0 0 0 0 1871516.303 0 0 0 0 1414004.861 0 3239680.054 2515832.03 2223127.678 1867442.047 480332.5361 0 2882455.435 0 0 0 0 0 0 0 0 2076409.107 805386.1587 0 2879496.174 1702844.728 1884433.504 1293499.942 0 1720753.377 0 0 1763869.372 3456757.982 0 2081573.107 4116433.017 1975108.448 0 2980792.12 0 0 1833877.104 0 0 0 0 0 0 0 0 0 1999568.423 200052.9725 275.0231_24.9 C04485;C15627 5-(4-Acetoxybut-1-ynyl)-22-bithiophene;GW 9662;2-Chloro-5-nitrobenzanilide M-H;M-H Multiple InChIKey=KHPAKGUGOFYJNA-UHFFFAOYSA-N;NA 275.0231 24.9 3;3 275.0396_23.7 0 0 0 0 0 0 0 0 188740.6325 0 0 582875.958 6512880.572 0 335452.147 0 397571.0304 0 0 87939.27647 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 991648.9924 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2121564.966 48124.28331 0 0 0 0 0 0 108066.1218 0 435013.7991 0 0 0 0 147425.3852 0 0 0 0 0 0 0 0 204983.5727 0 5579973.562 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6444184.935 0 0 0 0 1033452.152 0 709394.4149 0 0 0 0 0 0 0 0 0 0 0 354233.6706 1593305.684 0 0 0 1410851.537 848385.3676 0 0 1561951.45 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196534.3366 0 0 0 0 0 0 0 0 2005736.553 1834808.635 0 0 0 0 0 1232365.564 0 0 0 0 0 0 0 425319.5992 0 1607992.604 0 0 470333.5504 0 456390.412 0 0 0 0 0 0 0 0 0 0 275.0396_23.7 - - - - - 275.0396 23.7 4 275.0521_24.3 0 2834155.579 2669811.93 2318109.174 7923770.927 7333505.936 3502095.761 5240907.689 5726375.95 7515978.699 2575343.901 9192293.292 7526239.476 5938058.725 4470222.204 5150046.846 7332495.801 4572234.675 3328372.081 4012048.374 4077792.794 2024023.161 6628929.463 15028287.16 7590574.366 6973866.5 5836187.151 8124124.409 3377283.808 7575672.41 18087541.97 7352320.169 6002383.23 10475068.7 2667461.87 12435042.79 30435602.62 11054031.34 1910746.232 8623991.664 3747950.534 12381209.22 1368103.003 3594395.325 5869260.603 6726778.458 3725024.61 2295747.959 1747731.842 697579.9219 4211705.128 2444032.239 5912152.824 5064949.258 3933254.649 1808760.367 2681986.138 6238950.715 2525624.295 10245637.87 3279865.742 5617177.445 7873728.478 4652695.026 5855714.712 4591806.932 4758168.328 6005636.209 9605776.672 21925209.93 1913354.152 7935695.591 6007093.273 4825111.735 28086776.61 6892221.629 7973090.187 5940498.024 8430281.279 7758155.096 13003658.96 13748579.32 6981836.461 8977800.985 1165910.911 10474906.83 10673517.3 5394305.356 4516145.597 8380998.846 1901948.381 6319173.039 7463148.666 5912856.515 2401536.369 0 132515.4882 2665020.406 2384293.052 1420257.749 5273824.898 5488948.111 6257885.049 5490024.796 19463270.52 6168227.798 6846133.701 1580902.57 2460535.307 16781658.23 6924736.9 0 4907932.425 9096837.628 20603347.88 4360109.397 5672835.556 12033242.54 5049801.402 1572769.989 5929830.667 6014817.131 1645327.428 6072140.143 8318001.362 3014817.261 3189102.477 2095416.479 6599607.158 6539775.445 5375073.356 6524758.493 17789109.16 8757318.802 11560770.86 10950565.83 6949985.93 6442664.979 506522.4403 18215950.44 6919662.059 5934533.541 1473995.769 1411009.661 0 2812401.678 2874556.533 2938704.984 5761650.806 6303677.47 6531701.379 5822485.612 5646559.377 7380765.648 6698539.878 6268843.014 4606873.023 5885530.964 4869176.576 15888135.08 8283604.15 6611364.999 6899234.996 3147170.585 4115314.718 8634087.15 2793852.291 6000029.972 6234301.039 6987814.468 7125394.299 2405307.908 2858796.128 7028407.164 6562391.992 34231040.74 6815656.607 7030541.249 3072485.67 8085020.428 8492812.299 8236833.609 2856753.423 4740109.775 10835771.31 7176754.088 7297121.054 2871568.938 3033198.416 1728685.9 0 275.0521_24.3 C05945 L-Arginine phosphate;N5-Imino(phosphonoamino)methylL-ornithine;omega-N-Phosphoarginine;Arginine phosphate;L-Arginine-NG-phosphoric acid;Phosphoarginine A;N-Phospho-L-arginine;N(omega)-Phospho-L-arginine;Phosphoarginine M+Na-2H Unique InChIKey=CCTIOCVIZPCTGO-UHFFFAOYNA-N 275.0521 24.3 4 275.0892_41.8 2078731.039 1347194.233 1248713.83 1879957.827 0 479431.6048 0 0 393550.783 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388264.6533 0 0 0 0 0 0 0 0 132660.1746 0 0 0 0 0 0 0 0 0 347390.9925 0 3018716.809 1860157.747 1585837.948 0 1443638.083 1904374.942 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 0 1375509.123 2849724.004 285386.777 0 1753893.784 845909.316 0 0 0 0 0 0 0 0 0 400744.2105 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 0 0 0 0 0 0 1286691.828 774277.736 0 0 1367000.708 1367435.531 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104497.1146 0 0 0 0 0 0 0 0 0 0 0 333701.4904 0 0 0 0 0 0 0 0 0 0 0 1451274.618 1449438.634 350998.6024 1952456.343 275.0892_41.8 C01425;C05282;C14549 Glutamyl-glutamic acid;L-alpha-Glutamyl-L-glutamic acid;Glu-Glu;(5-L-Glutamyl)-L-glutamate;Triphenylsilanol;Triphenylhydroxysilane M-H;M-H;M-H Multiple NA;InChIKey=OWQDWQKWSLFFFR-WDSKDSINSA-N;NA 275.0892 41.8 2;2;2 275.1064_32.5 74045218.38 217803376.9 51865137.33 51534227.44 276570811.4 268028612.6 48513318.35 170324215.3 35756139.97 89994801.93 206655596.9 141644756.7 83779679.99 133272107.8 124266462.1 307052290.7 386210488.9 190230733.2 174156471.5 152935317.9 199626682.7 131268355.5 184673951.2 137965962.6 262723922.2 246808163.5 52827022.07 177448751.2 136514292.7 94119521.09 88981380.58 90223239.48 179785601.5 129997940.2 24785166.58 78417386.05 205060800 140886150.9 65345111.15 54980429.78 122027862.6 173485379.7 254025042.1 138021071 217148125.7 247959438.6 64523679.24 61285615.15 275094443.2 426649059.2 190655302.2 181206271.1 147771460.3 133430131.9 102075956.9 231422493.2 127833315.4 61859437.45 13709496.27 136701373.8 126757466.5 91190439.45 156588479 112805374.2 144739083 88239775.23 94679425.77 183085684.6 66126827.67 103381579.8 81447241.94 132100079.9 140588554.8 129428377.2 79432863.76 170612917.1 146067055.6 91738281.26 110399232.6 65862525.83 82312207.74 93283051.96 180735414.8 101150052.8 179043962.8 68781058.7 98417522.78 70847152.3 135743821.6 198467816.3 179829305.8 313726138.5 271059676.6 308462936 183737006.3 176204498.2 358765726.2 282052709.8 103402823.3 103381493.2 93116088.43 91712398.88 125242014.9 65433770.6 135465326.9 83484538.68 77731299.37 95367333.16 123924431.6 71030113.32 298232539 178292925.1 106788737.3 226288822.1 67677215.47 164242661.6 188335699 120937135.8 63077988.07 134115685.8 96447412.64 74227424.42 138596658.9 170366390.5 462215702.3 251520588.4 79387102.92 100000204.2 200522588.6 381027164.9 166546482.9 164776347.1 154117015 79567685.95 158989350.6 119214345.1 143199255.9 130434042.8 137383549.7 146811214.8 192895004.9 163625499.4 103539522.3 101421942.6 276233894.6 189196183.1 46698329.62 47781855.41 77138157.25 79335875.08 155798167.8 50951391.6 55068702.77 64845492.49 129474901.5 131530970.5 89728146.91 217014755.6 217455386.2 116104679 188718821.2 238116278.7 236490732.5 299490374.3 249356436.5 170449654.1 219782756.1 74292817.77 78429697.42 195546779.3 400881153.4 124542196.2 99546966.44 128050760.1 322671614.2 143221867 298158356.3 114882384.9 112838924.5 250944121.9 143368560.5 174471527.2 112189490 100714421.1 115212782.9 149740474.3 155062099.3 51656732.94 51118162.51 172282156.1 97863624.15 275.1064_32.5 C11716;C15049 Mirasan;(2-Butylbenzofuran-3-yl)(4-hydroxyphenyl)ketone;2-Butyl-3-(4-hydroxybenzoyl)benzofuran M+Cl;M-H2O-H Multiple NA;NA 275.1064 32.5 4;4 275.1233_20.1 0 0 0 0 0 292327.2443 0 0 885538.2653 0 0 911144.9146 1726094.733 89799.0226 0 0 0 0 0 0 0 0 0 0 0 265666.6584 0 275036.8979 158666.5156 0 180487.4087 107245.5857 308647.5482 0 140246.0967 0 543325.6365 0 0 236856.9097 0 0 0 0 275418.7609 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238429.255 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231944.133 0 0 0 0 0 0 0 0 0 0 663547.8884 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 75492.27503 334829.7376 0 84122.1091 0 0 1117272.663 0 0 284321.3662 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1681228.79 0 697310.4398 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 578073.5922 0 408600.4997 370658.2191 166518.4157 0 0 0 0 0 0 0 0 0 121483.7393 0 747643.2035 0 0 1728562.038 0 440044.2349 440150.001 0 0 248022.1611 0 0 0 0 0 0 275.1233_20.1 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 275.1233 20.1 3;3 275.1667_156.4 0 84808.37179 0 0 0 105026.2491 0 0 0 0 73462.04267 0 695219.2374 0 0 0 0 113601.6651 0 0 0 0 0 0 88640.5774 80663.04503 0 75275.94984 0 0 0 0 72597.43101 0 1876426.177 0 76061.36641 0 0 0 0 0 0 0 94369.41376 93183.44779 655848.4345 284393.7016 0 0 97179.05598 71302.26377 0 149132.7777 0 0 0 0 0 0 0 0 0 1348579.166 0 0 0 359746.9024 0 0 0 0 0 140534.7485 0 0 0 140654.5086 0 0 0 351831.4525 0 0 0 0 0 0 0 0 0 106525.0046 131136.5278 137403.2613 78797.56851 100275.4564 0 0 0 0 0 0 0 0 0 0 0 0 0 95317.97147 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 662219.7698 860655.6064 0 0 0 0 0 0 192139.6421 0 0 0 0 0 0 0 110230.5004 100685.0322 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 624570.2087 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.1667_156.4 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 275.1667 156.4 3;3;3;3 275.1896_25.6 0 1337265.417 0 403822.7125 3162857.327 3088511.514 0 2460064.485 0 0 2474721.694 0 0 0 1600072.28 1625443.921 3296301.354 2377737.871 2788369.141 0 2824575.676 0 0 0 3295644.636 5012447.415 0 2854831.455 0 0 2877616.102 0 3128232.15 0 0 0 2225645.618 4735105.724 0 0 0 3520865.882 1458382.818 3961494.327 3108115.353 1388538.24 984302.3005 428609.1726 1509656.464 3016621.99 1185808.568 3648431.131 0 1986907.83 0 1603651.636 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3684958.221 0 0 1194900.105 2338674.811 1827638.073 1978352.251 1739660.922 697006.1812 0 0 0 0 0 0 0 0 0 0 1937456.7 1643207.581 0 2137889.108 0 1032912.615 4427652.104 0 0 0 0 0 0 1204261.449 5688962.508 2034051.114 0 0 2781855.574 3608572.425 0 2270645.36 0 0 0 0 0 0 0 0 0 3550326.491 1658748.584 2746269.142 2796623.197 1329070.535 0 0 0 1390568.571 3536293.382 0 0 0 0 1718368.338 0 0 3364703.778 0 0 2927971.473 1936977.583 1714812.524 910279.6785 2221786.809 2074516.356 0 0 1829296.267 4403380.479 2501923.114 1999471.133 5727507.193 1507126.808 4403614.751 3300515.312 1521840.992 0 3309322.994 0 2728337.508 0 0 0 3936363.148 5462430.696 0 0 1638683.769 0 275.1896_25.6 - - - - - 275.1896 25.6 4 275.1999_206.6 11183352.11 11560884.32 16037906.83 15685270.66 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 550508.5309 0 0 15550248.3 16062287.19 10542714.92 7410250.123 17173986.62 15535571.77 0 0 0 0 0 0 0 0 160038.1111 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16014479.59 13747984.56 6388086.719 9673941.937 17680637.08 13877982.35 0 0 0 896212.1458 0 0 830374.4922 0 0 897151.3988 0 0 0 0 0 0 0 0 0 0 0 0 0 883878.5073 830961.0435 0 0 0 794606.6407 0 0 0 0 0 0 0 0 0 0 0 0 0 16543882.66 17167183.9 10021674.56 9039626.132 11741076.57 14186101.06 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 16018088.28 15070988.75 12178421.24 12812376.4 275.1999_206.6 C16300;C19042 Stearidonic acid;691215-Octadecatetraenoic acid;(6Z9Z12Z15Z)-Octadecatetraenoic acid;Kinoprene M-H;M-H Multiple InChIKey=JIWBIWFOSCKQMA-LTKCOYKYSA-N;NA 275.1999 206.6 2;2 275.3906_287.5 0 2131751.854 632791.3934 608366.3248 344404.235 390797.0669 835111.3395 679086.0888 609306.4095 663276.7763 1230167.352 931165.8813 983335.5223 560324.645 604821.7302 469677.7323 628680.5671 725112.0774 670783.4348 829128.9112 753745.3298 720211.4865 761362.5865 1053600.432 683320.7539 689775.1718 908571.1351 777115.8211 504675.8336 672297.5398 545308.9914 800859.3867 754109.0577 751126.0216 1058002.552 720820.5555 713009.3625 879077.2418 370383.9093 807029.5204 844713.133 1179797.658 651424.8545 554975.4303 1583185.142 1361515.962 0 0 2122489.254 857145.8132 488342.62 575169.7106 429394.3447 483659.5612 604341.7392 576989.4709 461880.2628 418103.3535 509783.5465 355184.2912 424810.2738 415462.5327 482471.4614 1004558.89 476580.4562 468935.6009 495173.0302 688646.5985 823568.088 715564.2021 780400.0523 442164.519 545773.4892 519251.5922 596537.1312 1392010.522 1459698.4 357196.1468 1005605.368 561679.4238 1356051.206 1301374.112 605347.7895 641053.7546 1652554.273 1562957.972 1206841.646 706212.7856 2171060.986 458324.5389 1248760.572 450620.389 637242.9654 599929.427 963376.7377 1053752.692 986838.0954 2006492.628 1769652.541 1889485.408 469027.4101 474098.5149 1652299.192 317686.9198 164392.8167 358767.6545 407321.9648 198746.5161 578766.5137 679230.1885 314103.0589 314166.6812 459404.6854 331840.8354 242406.58 423291.7422 436183.1348 502384.1659 490816.5837 749747.0285 674544.9033 602155.5835 544124.4711 416942.9385 283567.864 607962.7222 776746.8089 650992.4001 628936.4799 1032304.689 743852.9199 666020.6844 623352.8947 664938.5219 680528.9003 846898.8423 702088.0997 740670.6382 910002.2269 848081.3996 654859.351 542716.0254 1314154.332 1484039.844 2447156.337 995868.0208 600241.9768 717525.7818 455579.6414 429738.3406 946606.1232 1130608.654 536608.4072 1428306.846 393077.6012 1003557.735 322218.0839 620189.0355 610630.7568 716797.9152 810154.8256 415304.2727 513771.5298 732100.4313 455352.2149 526265.9784 779360.5685 523194.0656 467813.0462 421046.7274 465330.7104 444897.4736 1377218.661 1119235.038 758400.1505 1524157.553 1282035.717 494435.9503 582062.8852 1124721.797 947280.5076 440486.9791 431415.1333 1407603.143 559599.1094 421679.5995 466453.5809 724008.3275 584178.2315 1017790.354 1410362.312 275.3906_287.5 - - - - - 275.3906 287.5 4 275.4795_19.9 0 0 0 0 0 0 0 558071.0005 1121583.064 1257194.688 0 844612.8549 781739.364 0 1033964.164 0 0 0 675370.733 0 0 0 957485.7685 0 1174346.644 1391963.05 0 0 0 0 0 540635.6163 0 517987.5361 0 0 0 0 377666.0281 0 906904.4904 0 850715.3014 0 0 871225.4976 903690.629 0 0 0 0 0 160663.2386 576971.3326 249139.88 606851.8379 989422.7472 527025.939 159134.0234 247373.7798 318559.0922 96603.76971 538349.6979 652036.6827 2014309.76 218720.0997 97813.58387 1646931.984 638062.7579 122024.8468 122644.3528 1256471.004 223990.4716 695126.3781 112657.61 153610.5172 116728.0697 85544.31649 360887.0998 665058.4976 498486.0042 547485.3816 841664.4507 299721.0291 95841.06631 935196.6681 465643.5489 132781.4021 94999.14738 128831.7969 139394.8836 152255.7285 132625.7639 194147.5429 105236.9933 147990.2767 841103.8485 1148026.392 1461297.512 1845253.85 154926.9623 119195.7982 133010.5939 332121.9798 179008.604 121605.0927 136861.4092 129841.3094 140571.2639 297746.7296 218270.0977 643934.6244 208355.3205 805374.9769 118812.8111 127851.5719 149554.5049 479286.5891 581501.4158 338215.1977 301208.7398 114348.7844 151027.6088 136857.4197 183432.5701 255894.2552 222383.2192 262567.9378 3119218.441 969025.1514 736080.914 1007944.882 665366.6073 135968.4376 921564.011 850576.0947 125329.243 125144.0661 296522.8 123318.5609 139409.6695 882641.9529 719419.6467 0 698183.1468 0 946150.4517 1772290.194 47982.21456 56690.71273 75961.83586 57640.5073 214261.6949 62876.97179 426170.3267 91878.57452 82526.23113 154418.8 287269.9345 61757.61492 1127054.526 807368.7838 782272.643 204455.6495 592701.693 0 154363.2008 703509.1152 445989.4555 70985.85837 364344.9045 49243.79488 44769.28558 771042.5201 922676.6718 171485.6133 353610.2599 977064.6986 0 447450.7015 811550.3988 364527.6755 825866.1254 50979.04377 322235.7066 472054.4359 370894.2481 816912.192 2379844.328 0 635924.7187 275.4795_19.9 - - - - - 275.4795 19.9 4 275.8786_141.1 1949035.236 803847.3127 533807.2189 549413.9264 679088.1654 761737.2359 1205843.581 861099.9408 823637.0344 669861.906 571141.5711 618235.6222 861861.6538 698058.1045 789775.2447 479354.3469 649933.2177 715281.9505 602607.2887 472658.3204 596507.9775 653189.9215 398121.7743 680456.2053 653502.2959 717798.1666 712778.5497 348319.2767 582994.5792 686091.3601 440043.2251 634388.5846 257946.1475 453967.516 645617.6447 657342.0987 770206.1875 664896.7543 847515.257 733306.7566 782164.9223 714107.3425 588382.2373 745289.9207 729498.5918 639618.854 288960.524 525297.0178 547520.8572 292463.4656 295136.3876 380173.8394 703968.1498 844029.0136 691581.8792 1057336.525 905136.6967 801880.5283 697638.01 758746.5148 874126.0367 560879.2206 658032.0152 724029.9562 1025904.376 770735.5341 911621.7111 630777.7831 363859.4231 726623.3868 282424.9624 835070.9353 823815.619 306826.1333 721589.757 724362.2998 772822.4385 581533.8229 721211.4028 357107.7944 881699.2813 778628.3873 691263.0922 739716.2471 1049608.816 704198.613 542491.4565 690779.982 962182.7216 612192.8313 990860.4033 810360.4261 846146.7286 649400.5293 375708.357 486016.0439 421749.6584 322939.3652 302012.328 326280.4575 667947.3099 681448.4314 525524.9378 754654.6702 733051.9043 718839.7452 875866.5988 924749.2225 725026.6694 446796.2941 652678.8693 544300.3669 499631.6594 563839.517 551345.7299 790268.9504 829282.6107 904170.2313 709643.7081 584897.8888 1059071.071 790107.5377 722963.6141 996178.8014 1041532.392 674473.1259 909798.0027 1099021.448 819458.1106 617370.6007 663407.3924 1018505.309 978568.0093 1067433.143 655597.3744 786690.9701 762173.8092 957826.8581 827725.2776 950210.9463 1063630.978 685796.4845 460165.1469 294745.2094 467403.682 518149.7684 356045.9593 472924.2986 792175.6348 818077.5802 693491.8515 639238.008 862267.5599 825176.1554 952809.8094 607681.1021 714655.7919 646739.4076 952592.4963 892513.1182 882330.72 654604.361 297387.3082 220054.9039 276477.7833 640456.359 945467.6604 684795.7114 888786.9926 863830.6727 810566.0618 759878.3705 686046.1053 870014.4607 1043646.468 889617.9384 503305.497 872465.8591 594562.567 744497.5621 400759.2253 772822.4768 711703.0313 468051.3764 868410.8727 659814.0945 810019.6469 601472.0171 564907.5126 632507.5642 748799.7362 275.8786_141.1 - - - - - 275.8786 141.1 4 275.911_75.4 0 979197.2074 2539721.583 2650704.088 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 2377035.383 2742320.338 976672.7337 395876.6654 2759166.649 2408090.923 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 2306852.287 2192585.83 405069.9654 635508.0673 2024805.22 2211330.232 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 2382702.389 2957368.282 626876.0202 663017.0411 2827928.723 2679232.443 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 2185398.938 2091128.483 449658.8738 0 275.911_75.4 - - - - - 275.911 75.4 4 275.9154_75.7 0 301705.1309 2442722.459 2382376.186 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 2373021.518 1729613.49 230349.0032 107564.3202 2461407.086 2393337.475 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 2171715.891 2379922.698 45409.75304 200965.2016 2045001.486 2256864.449 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 2415324.676 1828281.886 105605.2225 874667.4771 1499336.809 1475546.596 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 1535187.841 1562337.714 827100.1357 0 275.9154_75.7 - - - - - 275.9154 75.7 4 275.9311_164.5 193288.6873 121253.1559 152700.5948 213861.6555 269989.5291 303798.5603 602579.3728 637959.5837 320663.4213 545560.3424 466744.6778 529881.7703 560424.1197 580695.6593 685584.2245 522820.0359 627204.0767 704442.1312 619664.0757 645966.8659 506492.5216 497530.8495 745610.5742 650105.1451 496377.9187 468827.8841 619187.6846 621568.0325 566111.3398 389093.7332 589616.873 554620.3472 542859.8104 505724.0797 408477.3313 390609.9859 587829.2006 479008.1314 304491.1762 351658.4495 258026.1645 307433.9227 339893.7597 332735.0323 305573.1038 216468.6776 0 147871.7092 117910.1122 358331.9346 0 357466.2234 518449.2305 363707.0731 550259.7494 367387.9894 680178.6509 398527.6182 570644.2908 491813.4168 617095.7363 331237.5297 473367.4656 0 221519.0917 274508.1884 517873.2655 562781.2147 218476.0341 372316.723 487905.4496 343948.8454 512719.0847 530210.6529 286593.1903 535668.8509 407181.8444 415543.9192 272505.7802 496727.0777 460361.7536 466963.8641 560508.7828 340054.0267 552552.0642 409642.5232 456929.6951 550498.6658 473909.7578 494951.7203 428320.0149 301526.2684 533199.5134 515339.7894 342550.9438 295926.324 369568.0617 156069.2688 0 221919.7123 544678.3567 418475.1875 469729.5168 571097.1567 396905.83 469379.2317 537785.8098 605640.8129 584316.7001 0 0 594953.9615 323779.194 512403.8898 604807.9278 445718.9833 617947.0003 539021.9511 563346.2535 485660.5013 439530.6131 689030.9828 544597.6604 588184.037 485120.4221 337973.6299 660053.3434 458520.3935 411249.4866 465086.9995 559883.5253 451295.1434 451568.3388 621906.7547 494630.8655 542577.0969 327697.6986 541619.5608 398938.5656 390372.1338 474510.4351 580858.7054 0 0 0 286442.4829 0 0 536388.9437 262195.8833 340678.0266 518593.1112 613796.5317 617648.2003 513373.496 0 510907.5552 408472.4056 549148.2275 490052.9377 403853.515 498542.4906 531387.9576 288894.8857 452505.3313 573695.6945 592695.805 656665.1873 706158.5837 246367.9136 0 0 0 205481.0629 0 0 0 0 299886.9523 0 0 0 0 384807.9411 243151.5217 0 341260.5657 0 0 0 0 275.9311_164.5 C07461 Chlorothiazide M-H2O-H Unique InChIKey=JBMKAUGHUNFTOL-UHFFFAOYSA-N 275.9311 164.5 4 276.0556_21.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 664965.5784 0 0 231695.6576 0 0 0 677918.2287 307201.2274 0 0 321430.0718 812467.7951 1261491.016 312937.1781 0 252453.5608 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 804676.7519 0 0 195751.3486 0 0 0 0 0 0 0 0 0 389110.4536 1765008.81 0 0 0 0 1655390.962 289208.8139 235161.5209 0 411729.5876 375026.3889 539401.9283 570259.4535 0 0 0 491344.7894 472861.1425 150059.7033 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265253.1045 864884.7366 0 0 0 0 822979.953 0 0 0 561009.069 1521271.795 0 0 1206114.106 0 0 0 0 0 0 0 0 0 0 0 0 0 0 562505.9557 939441.5536 0 371563.1121 0 0 0 1090053.197 0 0 0 0 0 0 0 0 0 0 0 0 0 382798.0874 0 0 0 0 0 526086.7402 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1308296.787 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.0556_21.6 C18924;C19774 Benquinox;3-O-(6-O-alpha-D-Xylosylphospho-alpha-D-mannopyranosyl)-alpha-D-mannopyranose M+Cl;M-2H Multiple NA;NA 276.0556 21.6 4;4 276.0709_21.4 0 0 0 0 283587.8719 273086.7306 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273563.0217 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239615.906 0 0 272572.6357 310972.8871 0 0 0 0 0 0 0 0 234961.9109 0 0 0 177373.0686 0 0 0 0 0 408212.3013 0 0 0 0 0 0 0 0 0 0 570512.2992 0 0 0 0 0 0 92454.67875 413933.2893 1175017.242 0 0 360465.5747 0 0 0 0 182205.1192 167829.0819 0 0 0 0 0 0 0 0 179714.6405 0 0 0 153455.9792 274697.8954 97379.61 0 472081.6344 706814.6253 0 0 0 0 68697.27165 824090.2653 0 0 0 408521.9355 0 0 0 586548.6604 0 0 0 0 603066.7322 308239.5118 0 0 0 0 331317.583 351721.0553 330108.5959 0 0 0 0 276.0709_21.4 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-2H;M+Na-2H Multiple InChIKey=JLEBZPBDRKPWTD-TURQNECASA-O;InChIKey=YQIFAMYNGGOTFB-UHFFFAOYSA-N 276.0709 21.4 4;4 276.0822_26.6 0 129434.1451 0 0 0 0 0 0 56872800.13 0 0 0 0 0 0 0 0 0 0 0 29525947.47 0 0 0 0 0 0 0 28612911.03 0 0 0 17205056.96 0 0 0 0 0 0 28584134.8 0 0 0 0 0 0 0 0 403220.0497 5372771.532 0 0 0 0 0 0 0 3327442.918 0 0 0 0 0 0 0 31609881.15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17572536.31 4178571.101 0 0 0 0 3537388.064 0 0 0 0 4951141.258 1608360.582 0 0 0 0 0 0 232108.0155 0 0 0 0 0 23979265.76 0 0 0 4932800.092 0 0 0 22486427.6 0 0 0 0 0 1507830.087 53081.04894 0 64572234.54 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 920932.9681 4954739.144 3901534.355 0 0 0 0 0 0 0 0 0 0 0 0 5563525.088 0 0 0 0 0 4587681.793 0 0 0 0 5648496.12 0 0 73973537.66 0 0 0 5061373.043 4535021.332 0 0 0 0 0 0 0 0 0 0 4573443.997 0 276.0822_26.6 C08496 Lycomarasmine B;Lycomarasmine M-H Unique NA 276.0822 26.6 3 276.1093_25.8 4888929.718 7642767.53 1724621.476 1711049.144 8538327.958 5588948.596 4070837.497 4495538.54 0 2895602.23 5775114.64 3842164.687 3524808.026 4156764.364 6181626.315 9713494.996 13347877.84 5690062.454 5258083.439 4298365.639 5794542.381 4203318.906 5549349.622 4432777.962 7800557.564 6454295.806 1851614.39 4411434.241 4135029.131 2135170.385 2124993.112 2690875.805 5030484.726 4599325.34 0 1959758.193 5368179.534 6221154.132 2339410.42 2777313.219 3769652.904 5512560.049 8698837.495 5538510.263 6371665.608 6982417.905 1839989.664 1744430.187 8866871.859 11059558.87 6077243.55 5110735.085 8489360.869 5435471.114 5224901.617 8875480.559 5828552.669 4772928.04 1646959.81 3904462.89 4248467.445 3959839.062 4699698.993 4095431.8 5446721.737 0 5245554.916 4882921.728 2872774.16 0 2336713.305 2891116.338 5255063.054 6908535.992 3269781.534 4941117.799 3312652.949 2438458.452 1780489.878 2187994.444 5322054.687 2444810.115 5380019.884 2343555.459 5292163.554 2129528.544 2767153.314 2721839.189 3947949.971 4370439.058 5129040.685 8347909.332 7650307.526 8173342.494 4028831.608 5097066.93 10186822.07 7820986.2 2951297.711 4152392.58 4965483.916 4125749.807 3126065.964 2913985.628 3993339.158 3113281.856 2692832.247 3499990.964 3420977.702 1395375.208 7541915.432 5791816.254 2664507.421 6159631.342 2761903.479 4450392.634 5316238.911 4385490.313 0 3338991.14 4421641.1 3011155.145 3831296.551 4738738.203 15318973.73 8055410.766 3638642.746 3746170.2 6917938.409 12876980.92 3999280.674 5334276.336 3644592.84 4498795.653 5660260.612 3421851.454 3784734.131 2802447.81 4617011.48 5196995.551 5116652.915 6954704.635 3361784.32 3859616.61 7715869.349 4502777.898 1761665.749 1594023.848 3457953.68 2035592.063 4625739.536 370185.3087 2823572.375 2495466.165 4176430.339 3442739.938 2673608.611 5702697.261 7794617.01 3225336.803 4928579.126 6556204.526 6517398.163 9794534.926 6973987.041 4324461.077 5794884.248 2639054.779 4000643.223 5610268.368 14485822.78 4970768.681 4528028.666 6105961.313 9384237.221 4506124.313 8648570.992 3973158.554 3620858.288 7586895.809 5055738.763 5454788.647 5328644.824 4328267.842 3852714.574 4596940.079 4811699.055 2336813.77 1227591.282 6072770.143 3540124.251 276.1093_25.8 C01449;C04424 Queuine;Base Q;S-(2-Methylpropanoyl)-dihydrolipoamide;S-(2-Methylpropionyl)-dihydrolipoamide M-H;M-H Multiple InChIKey=WYROLENTHWJFLR-BHNWBGBOSA-N;InChIKey=UEFURMXXHJCLJP-UHFFFAOYSA-N 276.1093 25.8 3;3 276.2033_205.6 2119507.106 2688879.073 2855767.076 2885758.119 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 276922.9084 0 0 3358572.966 3284309.578 3324910.977 1729985.01 3256637.947 3306845.57 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 1572113.347 0 0 0 0 0 0 0 3494702.346 3315144.328 1888119.803 1735012.054 3052552.831 2849654.826 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 0 0 0 3050693.786 2813973.478 1884631.92 2045601.382 2966577.813 2963511.413 0 0 1834447.929 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 3318598.969 3304449.019 2317356.906 2395629.476 276.2033_205.6 C16300;C19042 Stearidonic acid;691215-Octadecatetraenoic acid;(6Z9Z12Z15Z)-Octadecatetraenoic acid;Kinoprene M_[-0];M_[-0] Multiple InChIKey=JIWBIWFOSCKQMA-LTKCOYKYSA-N;NA 276.2033 205.6 2;2 276.4781_19.9 0 0 0 0 1900978.701 656035.9392 148649.5546 810116.1215 551757.1298 0 556594.1399 0 0 457269.2181 838521.495 424076.2407 806659.472 0 0 569895.199 0 0 626099.1128 869694.0219 858101.2376 0 0 838768.2519 30105.65065 20908.03693 0 939590.0012 0 0 0 692349.8508 1128352.461 1013547.684 521355.9405 0 0 825226.047 859083.2014 0 0 1804350.177 0 0 0 901936.6466 1496618.543 1209320.754 119370.8129 1430248.701 98829.90226 85870.98657 73854.58203 60021.77274 642754.9019 1125403.933 122291.2251 55678.28141 825803.0169 574536.3073 85582.79283 70504.08476 489190.2806 54056.94657 737534.8624 119312.733 1115211.776 633143.5427 84309.93715 424043.7921 406918.8104 99685.66121 363398.1252 108049.1611 328150.2666 58981.72663 127382.6478 849176.1172 783690.4619 86792.91245 72597.41037 1293582.134 726619.2796 106656.2247 77267.81534 853306.8941 96304.28605 402332.707 602372.9797 564371.1065 689689.3106 205335.1329 1206962.761 763695.293 0 194781.015 204564.194 189512.373 263844.9236 90677.89769 95203.39297 72013.29365 267141.9342 120579.3875 80312.77458 0 577243.186 1525581.442 1217478.064 712053.5176 71293.79382 310056.1335 503283.2181 475182.3523 219254.679 97817.5276 75556.57795 728994.2059 82161.26911 945709.5713 562790.6118 85883.92371 93870.80432 264975.3601 636452.9748 909840.4144 371729.5243 93367.01025 799376.8609 98325.64731 1630312.932 979734.5594 414995.5432 523252.1499 77048.63891 91306.55886 321802.5809 594676.9983 514705.5302 2532741.333 1001930.913 418576.452 0 1916684.794 386985.0135 309767.2649 438119.6733 104726.9567 105513.7578 119515.6298 381468.1358 119083.6678 291795.7921 661128.1174 168834.9368 915183.32 210417.4894 1501773.989 800746.762 1214813.665 525738.251 198477.9115 544417.1775 340706.1257 97515.97224 193599.8927 170548.3243 124237.5491 941942.7167 170781.9174 116443.694 121782.596 166968.4161 106965.7434 1907318.263 136918.3218 547909.2101 665268.2784 1048485.308 1276476.332 150515.2989 519404.1679 418634.2941 498418.2307 194466.4121 746602.6434 467011.0712 276.4781_19.9 - - - - - 276.4781 19.9 4 276.8313_25.4 95409121.21 43801264.56 72946323.77 75178266.35 160995906.1 152646600.6 143124022.8 179893141.5 152356317.5 186533505.6 165291211.2 129674123.5 116319262 169459206.2 145251549.4 154176164.9 117516329.6 115907050.2 178510425.9 126548628.7 147400702.3 214042127 99262297.47 156399755.8 164536993.8 146782938.7 118584609 138899441.4 182654574.7 159029801.1 169283404.2 152649671.4 149848365 162546141 191365168.6 136261021 146816929.4 172277929.6 141861715.8 166197829.8 220081649.9 179964893.4 171050261.2 172841284 145513594.6 153427805.6 76413078.54 76346470.64 55855987.92 45495621.94 68640344.16 73150141.27 93805651.12 110256920 169620788.7 139749261.9 174735873.8 154901263.2 187539993.9 143553824.4 138389506.8 157165631.2 181466491 162752529 163203153.5 136182373.7 162523080 135711651.1 146656158.8 169856364.1 160539901.7 198460869.9 112771358.5 102166724.1 178299460 182943141.1 159700494.9 139846642.8 140800845.1 141535738.2 183148117 169938717.3 157907910.6 182140325.4 173279631.1 172011815 158100848.2 175012101.7 160922196.1 181161909.7 160559688.4 153232662.2 138795771.6 142851765.8 62910410.38 63004713.11 42796079.08 43114545.01 70325249.99 70695787.03 112030883.9 107532851.4 165492364.8 150376631.2 149733690.1 173315057 172866236.8 207604894.6 205371643.3 126899477.6 156378371.7 138383929 187794148.4 156332463.1 131157681.9 145073694.8 171385274.2 168351018.4 160779532.4 162443380.4 115234654.4 108726689.7 154868255.4 148105568.7 135669410.2 147387791.6 152920025.8 165385716.9 186679417.4 133717765.2 187412767.6 137246184.4 152508721.9 149274462.5 200423622.5 156888990.8 171815930 159666924.3 183308913.3 177781152.4 130863640.7 129009192 66387260.56 65070060.64 39438874.14 57167013.45 82899989.5 87560013.44 125449555.3 108638036.2 173493506.1 136560935.7 125534863.3 134621189.2 159001986.9 168499228.1 172697556.8 140582936.1 124206533.5 158011024.2 223363486.4 212902818.7 180107780 162047744.9 158415284.5 151763825 137767329.9 107228825.4 109484654.4 173072845 131930924.7 142552522 106561011.8 145441618.7 173385343.6 192731839.1 161435251.8 129535801.1 159724885.8 146636637 150167394.8 166916127 170856991.2 155878516.7 202493706.6 139339709.6 135847917.6 79326953.52 82874484.45 57657628.63 150147844.7 276.8313_25.4 - - - - - 276.8313 25.4 4 276.8913_28.9 0 0 584799.0327 458247.456 2852574.788 2862740.324 1488573.35 1961313.93 2494966.235 3773580.505 2689018.098 2166724.083 1936125.186 2857910.769 2698886.951 2060587.217 1417880.571 1477712.304 1935983.157 1657491.271 3165365.35 3945553.337 1538603.37 1705051.137 2679488.679 2882840.132 1882405.859 1392439.905 2043304.458 2727647.649 2797191.285 2501669.423 2771980.734 2222113.038 2381628.937 2935415.194 2133116.328 3420655.46 2860467.288 2135967.808 2067900.124 3168043.526 3088410.677 2945777.561 3326478.57 3318351.364 2555619.153 1346398.17 6331148.908 4102402.65 2962154.764 1702397.008 2007747.528 1829881.29 2830513.803 4593058.824 1886930.897 2952920.34 1865514.107 1892716.691 2057698.546 1888742.492 2658282.551 2062467.509 2259939.318 2444554.643 2093609.983 1866981.104 3122102.231 2119437.187 1797160.598 2519513.972 1608933.016 1719177.169 1934208.068 2745344.316 2960624.805 1497134.397 2156857.47 3101385.95 1633411.609 1810484.59 2691473.39 3650697.472 2475879.596 2979363.223 2462322.982 2544424.633 1941749.658 3496933.181 1816549.004 1981016.223 3198732.525 2794386.709 778903.5811 3423738.697 1159550.111 0 0 6521248.392 1085454.162 1075142.756 3693725.822 2026742.386 2743183.728 2340610.984 2636165.339 2313490.012 2637959.06 2154410.052 2527348.072 1350000.748 4656063.035 1926488.171 1600823.424 1834441.633 1827911.167 2097661.573 2754391.136 2775522.955 1706462.239 874124.9779 2653940.675 2178717.229 1964926.876 2858889.242 2591061.442 2660802.802 4523751.076 2075781.884 3765705.295 2271016.036 2739182.826 2225523.082 3167760.235 2359445.918 1825409.1 2456366.677 2659854.559 2965164.573 2642707.834 2212472.461 1596910.506 1960136.516 0 0 1173233.24 2110185.102 878957.2559 889000.5513 3379086.449 1101962.989 1469054.159 1551084.368 2379553.436 4010914.601 2882989.469 2626950.918 1732885.81 3230253.899 3816787.878 3955041.19 3852638.624 3346180.792 2674852.236 2925421.83 2231090.621 1515064.996 1286801.089 3348568.169 2531888.44 2894569.407 1285361.89 2823268.403 3577472.027 3318904.425 2823513.395 2559525.558 2491444.005 2408988.429 3960568.89 2677842.246 1943281.531 1688998.009 2733887.393 2640749.262 2576172.583 1186890.601 497578.1023 0 2186417.566 276.8913_28.9 - - - - - 276.8913 28.9 4 276.9071_184.7 214383.2519 0 0 0 804033.9432 886932.9612 159545.6975 487481.967 678560.6193 949069.4422 955946.3784 881713.8624 854394.775 969963.4523 772770.4078 977396.6601 748591.8679 751914.6908 985155.1043 767988.6166 881493.8045 1033056.751 739308.8465 741729.4831 898293.0023 918749.7048 703083.7973 656240.5728 892708.3317 686853.6356 787044.8116 862616.5661 798141.6511 764715.8301 698595.8421 1220299.452 696113.6812 1558550.36 430916.6265 527669.5896 441691.2931 542168.3912 629350.6238 555448.7052 550181.357 451596.9609 110331.1069 0 0 0 99045.17635 0 862658.0092 978993.1892 1090530.622 1229501.063 616860.2746 749232.0047 810171.088 805417.5307 887092.1116 786664.9655 895607.374 548279.2991 1492368.109 809770.4878 344585.2995 454236.2841 467670.2838 507826.3996 451960.8133 508130.1301 1355810.532 385541.8438 558895.9757 680640.223 605536.9516 578985.8046 577907.5031 664517.4165 646479.2163 626859.4558 619161.9889 646509.7051 597218.9018 635387.84 563123.504 540423.9849 473988.8061 634130.8508 501977.1738 456730.5798 509565.8071 502493.1684 300361.8184 223918.9678 113095.7067 219925.5135 695341.2982 493296.6017 0 0 929419.0499 1082422.325 440939.2725 480852.0464 478982.8599 534330.8875 479206.5057 553281.6891 510446.3364 868401.0882 578631.6331 500281.3269 539103.3658 508072.408 970253.0804 530395.9524 506897.5494 1584416.054 1332311.835 993872.129 524525.3527 523863.4432 951972.3955 564537.0232 439212.0703 515176.1374 614600.8544 574599.8533 629442.3182 489185.6225 572629.7184 416948.028 426772.8497 964126.0061 486664.3751 462776.1308 508001.4159 969492.2743 411394.2256 389327.1557 526808.1813 858798.8864 430139.8475 491398.6266 173609.9156 93896.30669 0 0 602702.2906 274922.0696 669545.6825 790792.3074 530597.8446 935416.0403 554347.0416 381628.2441 194760.6497 745755.0621 331495.1567 748579.6043 597783.254 583367.4371 257218.3204 536817.9241 201883.5973 769518.7513 756701.0688 908153.5564 787780.4527 1040871.17 730340.0037 953595.4981 823216.9356 911147.2957 729905.9604 766639.5009 330103.5371 943255.9926 980690.5964 629664.4223 1106387.071 1065116.365 852036.6133 922337.1347 903548.6396 203165.0757 521405.0395 0 0 276.9071_184.7 - - - - - 276.9071 184.7 4 276.9144_25.5 0 2855626.763 2314710.131 0 3555450.073 3694376.017 4091191.749 3932536.567 2741632.955 2966225.246 2433188.014 3136561.803 8547956.988 2871432.667 3465833.248 2803971.414 3921910.675 2819742.455 2207560.465 3126337.24 3277334.445 2028181.774 1940476.183 3026596.451 2762770.834 3160531.87 5760945.521 3560192.296 2056441.105 3663968.194 2277134.016 3760945.725 4628507.069 2982269.34 3933169.431 2161483.264 3308822.502 4308446.753 3588803.722 3372508.126 6190667.266 3547920.372 4307227.066 3114523.331 3498323.828 5288984.745 1514722.881 1192671.092 773419.5511 854217.907 1442188.122 0 2207696.974 0 6592632.27 3481924.077 3814082.985 3531470.079 2375077.062 3230597.1 7212446.515 3470112.297 4411342.351 3453463.166 2074488.791 2457108.359 3901606.193 3211179.809 0 0 2259365.345 3934495.002 0 0 0 2720950.896 2848981.295 3226634.665 3116541.302 3006720.342 3298774.583 0 3049998.522 3252363.623 3162227.267 4262583.56 3184953.566 0 1852663.544 3698586.816 3466657.895 3433941.495 2357659.233 3057792.991 0 0 0 0 0 0 3927733.279 903936.1343 2663369.312 3398116.507 3105395.978 1835274.892 2753906.444 3535197.928 3423682.601 1885494.203 4178904.064 2840193.165 1603018.185 1206079.815 3124481.567 3190547.135 1801418.674 3205094.156 3180955.009 4286760.966 0 2036080.904 2433551.094 3190654.098 6928507.246 4935160.582 4511957.628 3552316.681 3072315.706 7189370.666 3509825.935 4168079.553 2559046.813 4304001.436 3986700.075 3604075.435 4425121.337 5283757.955 4309798.667 2138299.406 0 3664651.752 0 0 0 0 0 0 1265117.354 2380819.13 4389908.691 2142045.471 3356726.098 0 3732095.006 3524701.344 5069294.527 3103362.16 2976635.316 3580535.405 4518144.957 3166894.619 7521982.034 3000907.696 3587025 3949493.765 0 3383174.08 0 4412151.157 5766796.359 2710530.301 2248897.352 3600286.812 4697336.778 3526386.372 3644041.597 4261419.476 5355988.356 4802930.725 1996565.639 2602587.335 3453866.935 2719791.63 4003400.551 4509349.394 4173481.839 670637.1744 0 0 2151878.854 276.9144_25.5 - - - - - 276.9144 25.5 4 276.9216_25 0 1365441.123 1712968.226 2252945.741 2577645.188 3615829.059 1080243.148 3344193.317 0 2824266.776 2374304.738 2686445.222 3208024.108 1773503.645 1317916.489 2112150.825 2458009.431 1014288.153 3233161.187 2159131.443 1699252.479 3087347.203 2487098.416 2966834.675 3236894.972 2169750.759 1071667.107 1441768.869 2543235.253 827332.3585 1671443.918 1794387.795 2229678.555 2235291.381 2932975.903 1901800.775 3732304.492 2838494.95 1502842.157 3565756.583 1935377.962 2684364.926 1712071.014 2748589.962 2530377.553 2078682.841 1235137.452 614415.8857 1532308.78 1829027.253 4345289.424 0 0 0 2168739.688 3898622.541 3409685.863 1853898.379 1596886.385 3486362.26 2385030.281 2374369.747 3026789.411 1343937.403 1606101.517 1099308.055 737797.544 2591992.218 1114631.33 1194740.58 0 1978361.845 1215200.761 585175.0579 0 2389856.204 2219431.105 1096816.512 1117028.91 1308448.546 983362.8507 1562071.826 2438203.712 1750929.362 2913362.166 3687657.951 1863951.66 1793041.491 2316198.349 3173581.465 2064882.865 3539417.317 2289682.525 2355921.928 1175582.014 1571943.533 2045523.999 1199791.97 1385329.753 2714188.838 798216.3621 0 2614614.305 2158085.46 2576179.481 1127148.992 0 0 2041679.661 2847870.913 2466018.767 2737868.118 1831002.873 2280950.262 0 2760593.164 2570665.379 2634764.112 1326308.512 2653413.873 1402669.122 2939650.477 2251016.75 2750873.485 5080779.206 2814046.357 1519602.811 2916748.659 2601459.606 3885244.918 2918287.157 2852618.566 3194407.044 515750.031 2935897.564 2552895.559 3367320.631 1736974.922 2039202.982 0 0 1247110.957 0 0 1290358.767 1224923.945 975178.8778 1185486.989 0 1701518.455 2790185.669 0 1549749.032 0 2170341.301 0 1560291.612 2724934.181 2213183.864 2732897.861 3313811.766 2379337.857 2914030.971 2352350.879 2786046.405 2168000.479 3408456.539 761797.0265 56110.2953 3340812.803 3473613.314 1334195.806 1951767.242 3340134.271 4453769.332 2286780.844 2576148.225 2658712.253 1590993.864 3490997.629 1595491.632 3466884.236 2710354.08 2321762.209 1516320.631 1825414.999 2023258.333 1064751.684 1291416.694 1260435.853 1790094.368 276.9216_25 - - - - - 276.9216 25 4 276.9413_164.9 1650538.008 770144.6311 698317.8497 676173.1271 735965.528 683446.7498 973061.9455 721061.1045 0 0 0 778543.0092 747241.552 899689.9802 683182.2633 738642.4231 542756.0832 683863.4577 878457.9384 717345.6751 911690.39 0 627852.4864 846698.8468 664248.9088 578048.6181 634201.7812 726170.9522 852951.0823 708621.0161 604731.0239 910777.3857 590390.1913 612157.6768 760056.2892 0 440852.2475 639710.5426 860253.1757 694750.2739 675684.2718 590646.4278 565931.2519 459051.1867 442743.1241 828254.9947 427140.359 0 0 132340.6106 180020.7776 218974.3186 780301.8917 809114.4549 741577.0115 858171.6213 820858.9816 862070.2234 810423.733 663349.025 947281.4596 893845.6333 300428.8912 1076985.415 754283.6027 1051485.186 964660.6567 859400.0236 875537.5015 843184.5931 812025.9828 777546.2689 1003348.834 1003081.847 823278.434 627839.0381 614748.8555 740582.1421 593703.6147 610751.1887 601966.2606 786932.7308 761718.0027 735829.9595 752999.3344 725624.3461 696153.7334 872166.7032 844647.5027 702568.579 899157.1254 834233.3663 800277.8833 811819.0837 413155.7551 247979.1648 262171.4017 351949.3966 308683.4826 299752.4096 767394.211 774129.7743 604198.6668 768093.3616 716542.7791 796455.5099 830458.6526 856736.6242 536796.3058 699042.4213 701364.3091 982658.5942 660793.3993 791548.358 906695.4445 881635.0568 622687.0393 858925.2309 772786.6973 552416.2141 1196303.072 1176918.371 804305.466 907516.0171 662067.0923 743908.7706 897108.0549 774767.3288 642437.5998 711551.3751 794634.8864 849650.0697 776071.4658 992499.0939 757369.9851 857591.7119 884367.2309 986079.6528 768507.1879 1124149.673 962923.0786 970863.6589 567986.5624 503792.3289 457379.1754 220576.8907 213748.7283 294834.6 852940.7577 861912.9716 606130.6238 991256.3387 939934.7339 1022247.569 793019.5163 753429.6389 706620.2116 581369.5839 900090.7516 851546.8107 714407.3725 596229.4419 664901.463 696375.493 705414.0382 743573.3379 908171.2883 1252135.305 1246353.923 593934.5774 625005.6697 761596.9672 1209512.339 723078.2906 641792.105 617067.3658 766509.1124 946883.6786 873426.2348 848879.369 842211.9198 877753.6087 892973.1737 814156.426 795581.3559 975963.1823 1026984.481 432716.2225 364555.3814 336597.2395 548529.6573 276.9413_164.9 - - - - - 276.9413 164.9 4 276.9466_81.2 0 0 0 0 406053.38 278693.8234 155096.4766 227814.9723 281250.0782 358946.1526 236131.6362 289329.5807 222580.4139 0 169282.0557 313883.863 338150.4468 259603.6637 274571.7428 261625.4799 329093.8927 264630.2932 131712.311 136807.9749 253817.3255 379647.5554 184345.5938 243466.1287 240099.9583 208830.8416 0 0 183449.3026 258314.6362 156287.0724 0 236319.5815 217829.9221 178779.5711 202569.6855 117047.9503 391089.0995 286935.0118 249692.7676 309878.216 337234.3371 0 0 0 0 0 0 0 0 0 408981.8198 268442.225 223181.7477 137203.2916 247942.552 0 422504.9936 185120.2887 0 0 0 246424.3735 202732.5637 269591.7675 0 0 265312.5805 192144.6019 0 0 305074.9478 200388.5068 0 0 193259.5377 0 0 164696.0148 229744.4718 0 235826.2136 0 0 0 289247.8408 202142.4117 233392.7144 276345.7476 252876.4232 0 0 0 0 0 0 201641.5785 0 216556.3246 0 0 274182.9782 304748.0351 0 0 277624.2053 0 136389.7252 145213.1863 166523.9383 0 0 287314.3254 0 273320.7381 170473.3402 281447.6683 370183.089 205000.5034 268279.3127 192423.5454 248657.1373 281288.2193 309191.0662 246996.7313 285497.2322 358972.4952 116020.2014 137014.4488 0 0 172292.2745 239080.8042 107348.088 207172.3983 0 156518.4184 204294.0299 0 0 0 0 0 0 0 0 0 89240.67699 0 0 114412.5103 133313.9274 321339.5003 145209.1734 206276.3627 219961.0314 298906.4908 379699.1613 263745.4954 265001.9645 111778.573 140011.946 0 0 243703.6505 275347.4619 307219.6378 275970.8937 0 219642.0339 444924.6283 345437.0603 226647.4304 129851.1232 247035.85 155332.1936 389121.2855 252392.6537 0 263560.5109 259018.6305 210888.8904 234790.9307 0 0 0 0 276.9466_81.2 C17389 Zinc lactate M+Cl Unique NA 276.9466 81.2 4 276.9903_40.9 7066883.59 2433724.995 0 0 5995623.436 5932272.472 2283660.085 2765011.462 3394486.947 5116937.321 5052638.224 4091303.601 2825181.983 3747325.476 2245018.023 3472058.744 2400836.73 2315851.262 3578660.345 3605899.927 3441920.577 6062144.379 1667025.909 3772899.023 5342677.878 5390791.039 2336018.799 2526202.621 4509924.939 3811417.598 2941309.1 4224299.673 3825090.064 4920208.659 4057809.876 3231076.896 3514548.688 5038385.065 2903083.313 4058123.362 3911027.618 5246558.997 6825151.978 5602926.805 6216488.445 6407849.469 0 0 1020770.77 2824443.196 0 0 2602994.107 3142387.218 5773604.46 3947084.44 5611701.953 4917907.466 5165623.714 5525731.288 4580861.568 5119697.374 9210938.586 3026883.293 3041089.195 2116426.674 3152826.911 3073489.642 2454218.579 3936265.877 2546333.778 3964727.057 1942745.475 2236592.407 3453537.006 5155156.644 3179717.37 2854793.836 3926808.801 2543445.08 3311711.171 4062033.504 4146258.436 4817363.273 4172654.165 5289211.984 2611512.075 4060209.552 3337628.791 4396866.803 4046545.8 3926109.725 4850832.377 4530466.033 0 966582.342 665088.3533 0 0 0 1782460.114 1828210.782 4656476.098 3116663.135 3592520.013 3678092.032 3198947.757 4043550.603 4323130.865 4479557.581 3540842.933 1864451.028 6419118.404 3681815.395 2480758.759 2831030.17 3877626.046 4268136.871 3258662.365 4932048.967 1744581.976 1691181.358 3223924.044 4424608.103 4169947.999 4287209.004 3183263.666 3667692.746 6681210.717 4310753.043 4980011.394 3286742.181 5282759.247 3316333.599 7021682.355 4706877.219 4122055.733 3759490.208 7557285.776 4675802.261 4676900.157 3412482.485 0 0 0 0 0 0 1952337.857 2017294.132 5243430.383 2263803.071 2208152.834 3007079.16 4205308.347 3512259.009 3919316.228 3584895.786 3037803.519 3513148.319 7122777.574 6018203.313 6384164.574 4935141.039 4840066.372 3669347.739 3458376.314 2036097.565 2253273.35 4260477.839 3405728.046 3521682.211 1464730.372 4967515.44 6428241.687 6187205.92 4379502.46 2869968.532 4344084.125 3906711.449 5577371.759 3579613.3 4176405.245 4384645.288 5493995.103 3828917.744 4032123.395 0 1560209.577 960579.4923 4104076.99 276.9903_40.9 C11453 2-C-Methyl-D-erythritol 24-cyclodiphosphate;3-Methyl-1234-tetrahydroxybutane-13-cyclic bisphosphate M-H Unique NA 276.9903 40.9 3 277.0156_56.2 1548953.944 607134.2493 0 0 1774367.247 1219455.364 0 616545.2579 0 138731.917 44294.49441 1356483.597 558516.5311 0 243941.1345 237902.3892 267335.1328 322844.8395 0 409434.4818 457404.6069 505829.8393 781313.5753 379338.9896 2228707.936 2086084.561 0 913530.3255 484417.892 135742.4128 0 283438.2322 800457.2872 0 0 2926517.984 448031.5423 1341679.002 256634.5797 702810.993 1068677.67 1013280.468 94810.07873 161482.8577 2016491.418 1450239.243 724346.9499 0 1071181.534 0 0 0 110762.1629 0 0 0 0 0 0 0 0 0 0 1088268.501 0 0 0 0 1957468.714 0 0 604268.5769 0 279797.4793 0 0 427304.7093 658480.196 400325.9281 0 1053074.149 844345.1586 693595.7583 531342.522 0 2313558.611 431381.4076 0 388095.8331 1662825.692 883961.919 1201177.93 1158678.645 819859.2415 0 0 1952685.052 2005513.263 0 0 0 0 322606.9158 0 1105270.417 268839.5825 2167645.579 990847.0735 1552812.768 0 2367168.08 133917.7173 845649.6103 0 0 0 513897.1554 0 0 66440.43305 0 0 0 0 931596.5587 0 0 0 0 430459.1295 0 0 959295.5627 0 0 0 698628.2477 0 0 0 975563.8658 1043053.632 0 0 1479576.196 2134244.708 0 0 0 0 0 260393.204 0 0 0 340099.9124 0 0 353549.3009 0 0 477795.309 946330.2146 0 0 472134.9517 45315.1323 0 0 449384.9558 583251.0065 0 0 553379.4829 1025411.772 569847.5498 1044667.963 0 0 941721.5181 757086.4341 1409758.331 1640498.574 478039.2848 1441143.519 1137946.645 825495.9901 0 0 2613265.8 0 277.0156_56.2 - - - - - 277.0156 56.2 4 277.0398_41 0 6801639.107 8805168.653 7730373.263 0 0 0 0 0 0 0 0 2765895.146 0 0 0 1364331.511 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 0 9931163.728 8035033.934 7487287.696 6794185.998 7363928.738 8179460.246 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 216200.3223 0 0 0 0 0 0 0 0 7395506.739 7706690.768 7373390.092 6574659.331 8515415.06 8556839.883 0 0 0 0 1223955.349 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 0 0 0 0 0 0 7912161.102 7947265.255 7001108.418 5733179.912 7667256.768 8907572.223 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 0 0 0 0 0 0 0 0 0 0 0 0 0 7188050.664 8855525.386 6036298.2 0 277.0398_41 - - - - - 277.0398 41 4 277.0494_22.3 0 0 0 0 1661079.642 1449444.657 1832107.595 1161477.448 1254447.665 1291332.353 1709834.667 2339050.352 1539548.083 768106.9287 1226551.842 1021140.608 1963554.256 1285437.284 171787.9793 1083742.412 579463.0934 843528.142 1098558.652 5773223.489 1335048.948 1464566.471 1134763.412 1631806.835 624332.6582 2116921.199 4945397.757 1415999.303 1319700.672 2551171.97 244112.6774 3155920.02 9094224.57 2603964.699 353281.556 1783523.3 1267893.446 4173575.452 3508955.099 1320189.753 1134535.863 1186000.815 0 0 0 0 0 0 876120.5562 932565.8488 1024229.197 948911.4935 2350103.593 971041.692 849359.225 2520235.924 671488.1043 1231686.858 2179968.718 1295001.785 897513.554 1024739.203 742466.2112 1211306.239 2358688.274 8109701.956 570124.8229 1988315.434 855161.9543 622820.8609 8760578.216 1397364.359 1892571.672 1003039.766 1969585.519 1831735.528 4418637.92 3026818.593 1609352.097 2462516.888 549026.9962 2940551.932 2007076.974 1151020.087 836809.7277 2161065.772 912204.1322 1690552.139 1143253.307 1666646.915 0 0 0 0 0 0 900943.8235 913723.1871 1580206.658 1687176.047 6318728.869 1140464.63 1242337.008 454987.0393 856577.3821 5720692.005 1131585.379 1799524.797 949206.6088 1720669.322 7909292.76 776434.2053 837564.4167 3080564.931 1147107.363 891790.7907 876080.0033 996767.9767 458052.4418 1156589.346 1652317.288 821703.5458 584003.6148 2280923.541 1819606.507 1210212.302 1016803.771 1126736.451 3951846.14 1642826.396 2784848.505 2726020.601 1273638.653 854756.507 1749066.956 6308194.246 1200179.328 1185337.517 0 0 0 0 0 0 1117568.502 1267317.925 1833405.438 887008.5417 908112.1258 1883108.704 1476975.522 1339029.867 1401137.333 1785147.49 2734326.331 4223623.829 2024032.273 782657.9466 1507855.712 981169.9874 1590388.751 2150008.092 2802745.598 1012808.999 1040045.791 1651725.677 1193175.974 1455041.598 474347.3867 1358077.196 1615931.729 10599133.01 1070575.258 2046282.979 0 1375383.436 2070648.126 1963598.418 929039.9444 888168.5943 3585514.462 1597776.157 1484130.191 0 0 0 0 277.0494_22.3 C02006;C18452 Aspulvinone E;(5Z)-4-Hydroxy-3-(4-hydroxyphenyl)-5-(4-hydroxyphenyl)methylene-2(5H)-furanone;Benfuresate M-H2O-H;M+Na-2H Multiple NA;NA 277.0494 22.3 4;4 277.0589_75.4 0 42469798.83 139150509.1 123893251.2 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 146479546.4 139587565.1 46784638.25 27571976.27 151961668.3 151144645 0 924589.8087 842235.1518 938775.9253 842514.463 826355.6342 901853.9397 762204.6532 889913.079 837917.2101 763108.108 960842.1242 832734.265 915271.9506 0 744471.0077 0 0 858554.5538 0 0 950225.5306 0 0 0 0 779354.6061 0 0 755899.3878 831084.8525 0 783402.6188 765262.9261 0 750291.7851 915778.1252 0 782149.8712 794896.5201 0 0 132373522.6 125988264.4 24362050.61 38441972.75 148773426.9 145738046.9 708685.9579 817296.8212 0 606608.2115 755179.3464 536361.7276 0 0 0 0 551565.2488 797176.9226 595943.0485 567366.1127 0 796899.5241 827948.5823 0 662280.4263 543527.9258 734750.3527 710597.5397 799424.1906 766402.4973 713363.8662 812751.2302 515803.1819 609955.0752 573252.7467 626771.7196 562666.2933 756702.698 0 796154.122 605500.9576 0 764139.4874 832452.9039 745780.7712 739158.3081 0 828097.918 143229107 140375374.4 36151384.19 41230163.66 152926257.4 154303747.1 1382396.494 1474440.163 1384265.58 1337081.538 0 1314123.965 1402993.632 1452910.439 1345108.154 1524812.3 1340237.138 0 1320372.913 1252016.208 1535714.974 1337631.615 1209847.455 1408770.807 1356847.101 1586521.496 1358619.875 1506119.093 1529864.391 1340806.398 1407859.167 1321126.577 1624859.289 1500064.727 1477963.002 1400170.624 0 1503148.483 0 0 1545155.346 0 0 1517221.243 1274154.735 147272416.1 146407806.1 40713331.28 0 277.0589_75.4 C00214;C05841;C08995;C15341;C19403;C19431 Thymidine;Deoxythymidine;Nicotinate D-ribonucleoside;beta-D-Ribosylnicotinate;Aurasperone D;Fluorofelbamate;33-Dimethoxybenzidine-44-diisocyanate;HC Yellow No 4;2-2-(2-Hydroxyethoxy)-4-nitrophenylamino-ethanol M+Cl;M+Na-2H;M-2H;M+Na-2H;M-H2O-H;M+Cl Multiple InChIKey=IQFYYKKMVGJFEH-XLPZGREQSA-N;InChIKey=PUEDDPCUCPRQNY-ZYUZMQFOSA-O;InChIKey=DVSATZLPJVYIRI-UHFFFAOYSA-N;NA;NA;NA 277.0589 75.4 4;4;4;4;4;4 277.111_32.5 2623765.679 3844849.307 0 12824647.55 3642264.664 3527875.599 2139059.425 2501896.167 3542736.592 2923918.329 3080666.952 2434672.676 3667436.463 3508681.813 2807213.739 3898901.262 5175183.367 3447297.994 3059210.764 2505957.357 3436063.588 2667520.88 3560530.837 3677538.943 3903501.853 3807907.146 2313696.756 2797282.961 2421679.008 2892004.654 2573066.984 4299968.018 2600448.241 3009266.595 5152432.436 2377248.695 3674202.454 2602889.234 2133032.821 3292474.533 3131713.856 3264210.109 4178372.195 3180637.242 3763642.37 3893473.348 0 0 3934367.821 3515089.195 0 0 0 7223851.547 6823618.657 2261731.624 11555259.68 0 0 4821753.304 4403613.724 3187729.273 4531412.317 4440072.637 5069348.973 0 3047523.982 0 8309675.939 950893.6323 3912278.06 5569285.427 0 0 0 3836965.947 0 4313366.052 4970483.688 5141759.344 5692398.479 4302572.134 3770239.555 7928459.621 0 3910449.402 7047567.934 3493992.692 6665791.944 0 4143908.191 2458197.061 2639415.036 3833056.306 0 11447629.95 8177076.506 15074233.93 0 0 0 0 1978266.056 6671587.233 0 11520247.53 15397141.49 6391368.601 6880000.18 1477624.269 4496536.667 2404716.256 4200015.895 2767367.14 3062333.757 0 0 7099612.414 0 7487809.231 0 0 3905003.288 6740469.008 15142616.31 6174707.178 2639975.905 2995871.292 2205540.594 9628925.247 0 0 625219.7937 6120920.925 5609519.371 0 9291274.475 6587322.276 1479951.597 3973602.173 5988115.746 4982737.222 24009253.72 15761197.71 8773311.368 4526054.563 0 0 0 0 3942423.003 4948089.71 0 5412291.355 0 3121037.433 0 3540318.781 9437922.771 6830114.212 3660800.767 5163610.484 3332367.684 6326070.813 3652088.816 5116371.517 6521667.205 0 0 3976726.778 19728330.93 2998245.659 0 7156361.829 8822572.978 4756535.215 12253722.62 2241508.002 2397042.505 6229539.216 1497583.55 3319706.377 3203779.471 0 3726060.946 4411317.604 6097709.727 0 0 18077252.59 0 277.111_32.5 C17230;C17231 2-(7-Methylthio)heptylmalic acid;2-(7-Methylthio)heptylmalate;3-(7-Methylthio)heptylmalic acid;3-(7-Methylthio)heptylmalate M-H;M-H Multiple NA;NA 277.111 32.5 3;3 277.1321_219.5 5358476.517 5641557.967 6439725.718 6312495.059 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 130764.8301 0 0 5954989.636 6182506.242 4900568.679 1854354.021 5876070.419 6155873.159 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 6607941.314 6176385.711 1425263.105 2741190.6 0 5130866.891 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 5598923.883 4934194.539 2945971.015 3482662.338 5902575.46 5639271.297 0 0 0 0 254842.7276 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6758550.941 6782826.508 3927897.876 6147913.76 277.1321_219.5 C03001;C07424 N-Benzoyl-D-arginine;Pentoxifylline M-H;M-H Multiple NA;InChIKey=BYPFEZZEUUWMEJ-UHFFFAOYSA-N 277.1321 219.5 2;2 277.143_213.3 1881364.263 13137276.31 40765259.44 30993148.49 1444246.053 2302625.484 356383.5437 630744.7202 1534226.681 1722049.808 920712.1242 2496251.099 468107.7698 2242538.33 802901.8996 2775208.802 1200240.058 1119798.924 560511.8808 2116336.78 1272823.175 1356996.178 2043991.902 515824.8231 2088236.516 3013941.121 1160359.832 1346116.833 1988220.011 2022578.691 375904.3315 1891604.986 2062467.587 1733611.76 1401478.068 194139.2694 3038036.923 1146582.133 549229.907 1185231.996 1122187.409 977588.1957 1371936.172 912316.625 1974389.335 1034768.647 27672722.78 35377982.42 14761955.35 9863457.356 26786679.17 28640863.94 1935278.75 1693924.806 1907184.9 905393.0608 1814467.313 1821875.332 550265.8335 1851375.361 2212389.321 1527320.954 2507336.032 2830889.912 2937628.498 1936300.546 284670.5133 1047979.876 2209838.979 1672662.746 1097135.99 1781229.918 323284.0886 1323201.023 1299644.07 1954832.172 2269494.425 2995111.764 1116273.919 1151346.122 861619.6939 1240912.942 2179774.474 209015.4624 1530462.042 1521612.587 2115600.797 1840613.668 1376833.197 2018980.269 1886845.428 2883182.275 1874134.511 459943.0371 41583337.48 39748153.06 10876722.27 12046718.8 36331501.85 38110308.39 1773399.926 1213447.336 1331744.1 1066917.005 1870729.694 1709809.472 323120.2502 1527337.813 1316892.657 1458997.17 3310454.425 541973.3532 1396234.078 2167831.786 1271128.721 254155.8695 1267753.182 1354035.018 1973305.498 1734742.877 2435439.261 1873587.953 446338.3203 1153905.814 1390918.738 1739954.618 1936468.218 777236.8844 1155603.051 2408558.553 1295705.961 773545.9045 1658267.931 1036954.765 299476.473 2165599.407 1603951.725 423123.5856 592407.4571 1199246.423 2198637.107 1429486.478 33777333.03 34745197.49 13027208.04 11549997.41 34570810.64 34605714.16 2890955.06 1342575.437 1339290.698 2901253.353 2121320.353 2017607.857 1288035.244 935367.4363 1479247.122 0 200846.9883 94224.11094 1881520.32 916702.9368 2220496.588 838048.2294 780576.1431 1140686.51 1014463.082 2350979.436 1126882.224 1681380.543 834486.8055 870773.9154 1153738.941 992186.909 445073.5196 1413012.174 959436.2554 897442.3541 654801.9755 512090.6303 2212398.903 1672234.216 2046192.209 1909175.688 2178940.047 1183569.164 1489445.231 35065981.41 36438488.56 13240513.97 3022824.476 277.143_213.3 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 277.143 213.3 2;2;2 277.1796_120.5 506899.2846 567765.7149 0 603918.268 359516.6799 370287.393 278954.5229 145180.4811 143042.4549 139350.8079 226765.6575 422192.3619 186884.5136 227145.0127 396268.515 141003.3586 374732.5436 540397.9627 198212.6061 291131.3298 213113.0844 209333.417 570848.2861 386720.4167 453051.7938 426822.2312 186904.8451 249543.8313 146673.8514 514718.0933 254875.6318 493661.8947 401099.4675 161336.0549 205734.0054 460525.3397 354178.4328 221516.1745 231645.207 168721.0846 256725.5464 495309.9824 447233.278 383075.8791 272104.0618 366785.9194 12854284.85 7105945.974 581335.8464 2052706.683 477270.201 15189503.78 301208.045 415600.3384 405895.3418 482220.5804 339128.2782 237973.6778 402350.4827 483820.8493 277409.6199 188004.2248 244905.57 274727.4465 167711.2748 348707.5932 357514.8638 305741.2714 155484.2475 284481.9628 288961.9048 287645.4332 351637.9444 380718.4731 529187.864 273454.9924 262708.0545 432730.1077 398077.5968 343792.3989 299005.1414 355805.9991 319597.2369 394071.712 217688.8362 272536.7056 153710.5148 438793.812 152834.7976 217179.4491 224735.6952 546117.2377 350818.1179 397804.5144 872958.8362 5236343.891 0 0 468391.6013 16616519.09 283093.3207 331393.1182 176763.5816 187017.6773 646338.3375 722156.6805 256762.1826 315693.4941 270058.3341 659861.5887 493728.9074 419236.3946 475599.3157 386070.6346 526404.2401 348282.3126 366819.0618 94276.07502 470688.0126 359855.2092 394586.8763 449891.0799 435197.1834 216084.827 389653.9447 369288.5015 413393.4417 645874.9458 317905.0134 367360.3162 446003.3479 404936.6784 626782.3428 385985.7425 120761.8572 226487.6191 335472.2628 204359.4491 462589.7426 235433.1876 266167.8985 448199.1865 484876.3417 669910.7539 573814.2931 0 9613564.575 0 245351.6885 375705.2665 155322.8972 174957.3065 183453.3009 0 33558.31079 484509.9929 254785.9047 454100.6578 267728.0153 188826.8892 20693.19787 5431.907036 404714.3937 671199.3759 546745.6204 403717.4237 313034.6521 331963.0826 285463.4817 243939.231 570698.3997 432021.3221 374959.289 350581.2724 447986.0918 375421.7751 171566.9085 238096.4068 181273.8664 379182.1619 219766.9583 285015.9951 587693.8884 850708.975 481177.0932 308679.2832 334085.5188 8431253.647 486768.175 2400954.832 0 277.1796_120.5 C10482;C16792 6-Paradol;3-Decanone 1-(4-hydroxy-3-methoxyphenyl)-;Panaxytriol M-H;M-H Multiple InChIKey=CZNLTCTYLMYLHL-UHFFFAOYSA-N;InChIKey=RDIMTXDFGHNINN-UHFFFAOYNA-N 277.1796 120.5 3;3 277.2156_222.3 603789596 651394211.5 751336222.7 745419947.6 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 17963331.78 0 0 702962783.9 719067863.8 560075341.4 417584006.9 822157923.4 806442145.9 8388191.386 8498469.762 7215276.199 6701936.809 10148340.95 7486831.51 8551191.663 6752703.185 8259397.562 9101239.866 11240787.63 7549207.7 7890877.344 8167851.212 9208374.32 10337460.34 8248759.566 8184097.968 8233889.182 7813374.812 8767092.157 8892797.039 8300371.826 7952743.478 8461515.767 8365309.442 8214040.085 8108018.987 7935013.733 7844549.534 8176336.793 7987392.748 8245970.789 8188618.633 8237587.739 8570032.165 8352902.038 8516170.903 8210329.268 8151783.514 8672259.232 8712856.433 912125156.4 815235839.5 402628827.1 479269587.7 732598072 763418265.2 6316086.484 6135079.208 5780260.696 6784996.576 6217835.798 5772106.714 6660328.959 6223223.903 6464303.157 6235945.748 6191711.689 6203848.739 6184717.097 6267397.187 6389024.38 6652855.395 6143150.316 6442283.239 6511652.865 6156533.456 6507561.849 6549865.573 6372732.565 6586932.491 9803254.007 6231137.763 6259390.254 7390646.311 7373141.131 6317965.819 6011218.659 6775340.231 6612213.832 6365016.329 6179722.114 7030604.592 6245399.37 6587356.213 6340891.404 6376040.313 6355536.783 6607271.548 866801419.4 847322588.4 556842098 453859044.4 679363319.6 673193004.1 0 0 0 0 5035461.863 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 801519252.5 785635247 533766062.9 619085133 277.2156_222.3 C06426;C06426;C06426;C06426;C06426;C06426 (9Z11E13E)-Octadecatrienoic acid;(9Z11E13E)-91113-Octadecatrienoic acid;alpha-Eleostearic acid;(9Z12Z15Z)-Octadecatrienoic acid;alpha-Linolenic acid;91215-Octadecatrienoic acid;Linolenate;alpha-Linolenate;Punicic acid;cis-9trans-11cis-13-Octadecatrienoic acid;Trichosanic acid;5beta-Estrane-3alpha17beta-diol;19-Nor-5beta-androstane-3alpha17beta-diol;(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 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 277.2156 222.3 1;1;1;1;1;1 277.2272_74.9 2592875.122 49431066.14 140594293.9 137779000.2 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 2902705.014 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140101588.5 139070032.7 48012407.33 25774929.54 149609566.3 142395560 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126358284.9 124750203.9 23467943.46 27132241.78 126864195.8 129740551.3 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 126956638.2 125836979 26002289.24 33481744.76 100207072.7 127427711.6 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 141720657.6 143349486.5 35954640.34 0 277.2272_74.9 C15892 Chloroxanthin;Hydroxyneurosporene M-2H Unique NA 277.2272 74.9 4 277.2994_219 5388525.628 4792719.556 3369936.104 6755264.834 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 128129.3743 0 0 6199254.829 6276529.028 4985972.95 2215362.324 6370565.272 6834804.188 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 4018554.748 6870493.948 2992493.618 2944963.657 5231626.375 5316564.452 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 6375108.745 6207222.408 3711048.674 3248894.763 5621037.54 5381877.104 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 6531233.042 4931495.704 4787733.891 5837085.141 277.2994_219 - - - - - 277.2994 219 4 277.9104_74.1 0 0 0 0 433281.7334 260351.2871 203518.5198 223507.4869 401633.1265 430506.0789 287449.9636 490186.9844 557121.385 419089.8898 207849.8172 287097.7871 246721.5864 316447.7928 418603.7761 84796.0627 181125.7714 894583.2243 0 446574.621 296951.6365 325062.7217 245224.2457 331186.022 345574.8323 155988.8831 506984.6972 422569.8972 0 590554.1162 136472.6361 300918.9394 213280.1887 319526.3821 0 605513.7359 0 754983.0865 0 0 471620.1168 348549.0292 0 0 0 0 0 0 372503.4163 327802.2786 178015.2261 346866.451 314957.2589 93648.27432 242735.309 284180.498 47202.12013 229940.0113 126356.928 0 0 139099.7105 431164.1272 294566.2372 221520.244 149811.7149 378081.2119 154607.3677 266086.1827 117567.3189 290776.1966 119257.8647 249575.7066 95408.09565 269134.8636 230141.1338 271429.3354 290094.615 238943.0338 140610.3634 213173.1041 239946.1319 166264.6477 180757.754 160837.6939 239536.3449 248674.0077 143666.3071 285548.1305 336393.5587 0 0 0 0 0 0 304232.7236 0 363645.4851 501775.6906 519161.2201 391962.976 451714.0853 0 163776.2383 0 478744.1906 340070.9646 643570.591 927905.866 205048.012 504957.2692 428542.8088 544281.047 0 105451.1817 488271.7314 255857.3105 143581.8676 540443.8504 295738.5302 310326.8664 0 332983.9652 81321.43802 711031.0378 366834.829 0 600179.9836 389414.2742 345104.5812 0 412400.2915 0 746930.2923 444921.6149 0 357559.6623 0 0 0 0 0 0 150432.7055 222345.9322 182331.3163 192269.1764 176850.4501 218013.681 193136.9795 175745.3218 195313.8963 223448.564 226924.1253 132935.552 179976.2648 312946.8036 211318.3252 191746.5295 178289.6214 227247.8603 232250.6134 223069.9068 169588.6386 208238.2522 0 184615.2589 161619.2002 0 178673.4327 232481.5766 0 219764.1856 0 222661.8557 0 0 0 151363.8866 209877.2212 0 208799.4735 0 0 0 0 277.9104_74.1 - - - - - 277.9104 74.1 4 277.9855_236.2 1214037.106 1458063.602 0 2285264.121 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 0 2057530.807 1800249.837 895247.9645 0 1651158.909 2016947.45 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 1608341.397 1674801.308 705211.3251 666446.9561 0 2145787.303 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 0 0 0 1364824.921 1777440.703 1056748.236 926661.2397 1563977.754 1802875.079 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 1597991.566 1929461.877 0 1151123.443 277.9855_236.2 C18983 Ethoate-methyl M+Cl Unique NA 277.9855 236.2 4 278.0615_75.3 0 6606798.76 25487685.59 24630888.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 875881.4422 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25395713.21 25004547.6 9320546.752 2890502.192 24379193.93 26426276.66 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 22722468.19 23138406.75 3667084.334 4665710.523 23066891.74 24246359.62 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 21195818.56 20707070.59 4552604.038 5752674.321 22977774.07 23487396.38 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 23606226.26 24629610.14 6175730.08 0 278.0615_75.3 C18909 Cyprofuram M-H Unique NA 278.0615 75.3 3 278.0862_19.9 0 0 0 0 114020.5694 139723.0119 0 0 957444.2296 66788.03282 0 0 53767.58325 0 0 0 0 0 0 0 638717.3907 0 0 0 116188.4327 151079.0025 92743.17629 76971.6964 1351678.718 0 0 0 70260.92322 0 51247.56528 111299.0756 325410.424 0 0 101540.4804 0 0 0 0 106037.4447 768342.0012 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 125363.5133 0 0 0 0 0 327143.7584 0 0 0 0 0 0 0 0 0 0 0 0 0 0 71483.91531 0 0 0 0 0 0 0 0 572501.5263 94020.38023 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 825229.25 0 0 27253.68547 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30056.53797 67573.77237 0 0 0 0 0 649385.1115 0 0 0 0 0 507569.4113 503317.7631 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16840.36245 0 0 0 0 0 0 0 0 0 0 1272112.297 0 573863.4 0 0 0 0 0 0 0 306381.5219 0 550086.7551 0 0 0 0 0 278.0862_19.9 C02892 Thiamine acetic acid;Thiamin acetic acid M-H Unique NA 278.0862 19.9 3 278.1343_219.1 0 643066.8328 934177.9543 888980.673 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 764473.8473 795331.2156 566300.4985 0 821020.9883 823438.2344 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 879015.9943 893736.6242 377834.4158 386043.2071 623461.6859 743431.8703 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 853456.8033 846387.2685 477667.5975 399438.3655 731572.2852 766755.6423 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 955938.0494 953642.463 603076.1771 745688.8685 278.1343_219.1 C03001;C07424 N-Benzoyl-D-arginine;Pentoxifylline M_[-0];M_[-0] Multiple NA;InChIKey=BYPFEZZEUUWMEJ-UHFFFAOYSA-N 278.1343 219.1 2;2 278.1464_167 617919.2534 1471273.093 5023735.01 5003272.914 678052.8787 420527.2022 330039.8585 566863.7544 238985.5605 279684.7148 416918.5176 322005.2524 239769.4473 255034.825 476976.7153 403545.0657 240919.8753 318929.2369 457320.6364 299540.8951 288085.2386 544007.6095 303473.7317 422405.7254 366721.0863 472398.3799 174926.5791 515572.6217 219675.1399 196819.9302 174719.6205 315623.1981 315531.5628 491093.5351 283082.3888 473427.5625 521049.8555 541773.7659 200730.3254 435031.7576 517198.3687 376926.5758 372635.9253 293588.3423 283003.2209 436449.2993 4215195.185 4156244.403 1236108.294 752838.0316 4620540.147 4332493.222 706013.0163 625322.2788 461995.671 296011.8668 419159.3845 187670.9642 424866.3248 377476.9406 488561.4392 344326.5422 656274.8662 1395618.379 474149.6542 381888.5385 339233.2022 283476.095 297754.5311 381955.05 228555.9231 301858.6768 404582.6251 448020.7747 388381.5526 229239.6213 450552.1209 338586.3461 204451.7293 470339.5934 416331.9972 503780.4902 311214.942 306320.1582 476826.7387 287132.9187 576674.3943 456085.6099 330550.202 327389.2796 367200.9268 191728.1606 299021.1824 256478.0025 4650425.943 4737157.482 948810.0076 1042186.539 4878662.176 4927988.111 517877.8297 649490.5455 443471.5442 580791.4829 0 383194.8365 458791.4235 336625.2664 462979.2617 600434.1791 357513.8891 398475.0391 292084.2655 0 658073.1633 227704.1299 503386.4936 494563.8706 0 371401.5169 330198.4168 444980.8152 240249.7511 498009.5209 459335.4223 462655.6242 258399.1247 342414.9547 429606.4777 391055.4936 417032.4604 442692.0135 569008.666 426305.1418 666940.1308 0 385774.2119 351633.9558 305321.8953 400828.4128 377882.0468 584521.483 4357070.543 4352068.555 1027867.914 1046964.407 4672341.523 4633190.953 466262.6715 348734.5573 305689.0576 259440.7468 464250.8425 646516.3835 481854.9078 406884.0226 437056.9629 509816.666 444204.7822 200194.0369 400799.4197 378955.3294 244294.4065 478127.2298 282597.8067 288908.7283 553339.2006 330408.5192 369498.4171 340584.8362 495702.7243 473840.6569 238782.1813 393293.9847 313444.5668 412683.5602 347472.3087 259499.1723 365346.6724 493030.2373 477202.3727 331994.3554 279132.7226 366132.207 295964.736 290548.8167 321286.7512 4174346.6 4855942.184 1002361.321 561715.8824 278.1464_167 - - - - - 278.1464 167 4 278.1828_124.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 59414.41065 0 0 0 0 0 0 63221.37118 45344.92143 0 0 0 0 0 0 89146.31492 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 69114.40551 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343848.3738 146909.7924 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 83737.39907 104929.0861 35791.52702 0 64398.46727 0 228025.357 257957.1051 0 0 54999.17051 0 0 0 0 0 0 53784.17287 0 0 0 0 0 0 0 0 0 792981.9683 0 0 0 0 0 0 0 0 0 0 59131.31554 0 0 0 0 0 0 0 0 0 0 65139.16424 284289.2606 0 14026.36993 0 273137.3886 97781.83663 0 0 0 0 0 0 497948.8685 0 0 0 0 0 0 0 0 0 0 0 388429.4208 0 0 0 0 0 0 0 0 0 0 0 0 0 0 49370.44734 0 0 0 0 0 0 0 278.1828_124.8 - - - - - 278.1828 124.8 4 278.2191_220.8 113879703.3 124853238.4 137349177.3 137701921.6 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 3438912.004 0 0 130713676.3 131657421 108958162.3 78070125.1 151427984.6 152725539.7 1533900.566 1556968.1 1350465.261 1364237.907 1808983.341 1313583.301 1302151.052 1307497.023 1283103.533 1852856.44 2309171.556 1397631.994 1359895.382 1235287.382 1610155.876 1927652.758 1233457.321 1265340.924 1289639.859 1382013.71 1586059.242 1521302.882 1268705.657 1311655.204 1508683.942 1444899.511 1273132.841 1294517.824 1279660.371 1302938.636 1366625.215 1277153.955 1236648.155 1331843.236 1381070.368 1495751.288 1286863.707 1271504.165 1299184.325 1296081.265 1543152.207 1549408.17 159292332.8 160343067 73042659.47 89667685.17 139610192 136963003.3 1162811.519 1103104.302 942597.5884 1279858.629 1072450.084 904658.8279 1098975.9 1086070.056 879849.977 1019893.32 912940.5289 945185.4835 932183.1123 907117.8742 1031804.625 1099318.768 981841.871 928059.9512 966174.2955 1034323.073 1193959.293 1141716.134 925941.5898 1141641.008 2071401.614 921883.5082 969242.6436 1358119.197 1415207.945 1072004.573 1015384.049 1195386.676 946943.9418 957179.3399 1025315.451 1277457.237 961527.8772 1112956.211 1019462.222 980100.4469 1129561.544 1115920.17 159344408.2 156921548.3 107831771.9 82529642.76 120683044.2 119452343.7 0 0 0 0 836490.1536 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145709219.7 145733146.3 102828761.8 127772379.4 278.2191_220.8 C06426 (6Z9Z12Z)-Octadecatrienoic acid;6912-Octadecatrienoic acid;gamma-Linolenic acid;Gamolenic acid M_[-0] Unique InChIKey=VZCCETWTMQHEPK-QNEBEIHSSA-N 278.2191 220.8 1 278.3038_219.6 689835.7807 811457.5632 1050484.344 2284800.1 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 642340.0468 880688.6524 0 0 857990.5632 859375.7126 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 924697.2301 791722.895 1542874.111 454618.4803 758090.8556 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 904432.1124 918355.0746 546993.4867 553855.879 1157278.697 1227847.601 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 1329767.528 880431.117 1068330.946 278.3038_219.6 - - - - - 278.3038 219.6 4 278.3786_75.2 0 414583.8961 1947146.347 2047836.636 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1634839.858 1674309.932 505102.5405 531161.5524 1803782.982 1325016.184 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 1287595.815 1615194.6 565206.0376 261387.4365 1692073.309 1532742.438 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1639332.453 1693441.227 231999.1539 575353.9828 1376097.61 1269981.865 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 1826595.623 2006694.563 472170.3226 0 278.3786_75.2 - - - - - 278.3786 75.2 4 278.3829_75.2 0 557175.6058 2491966.869 2221321.019 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 0 0 0 2558339.594 2782833.365 865373.1281 615980.9674 2801098.339 2799575.392 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 2446849.613 2498735.036 597693.6136 580433.6884 2219282.967 2363129.379 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 2314387.287 3014550.466 728565.4447 798295.7996 3191178.637 2916333.797 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 0 0 2161710.743 2054046.974 708941.115 0 278.3829_75.2 - - - - - 278.3829 75.2 4 278.7432_23.8 0 0 0 0 0 0 0 0 2445692.944 1258923.836 931407.2257 714878.4168 0 0 2397242.604 904340.0658 3189481.958 2165249.825 0 0 0 0 0 3028196.941 3457645.3 0 0 0 0 3676166.076 1685866.761 1077497.17 0 852881.2497 1507719.857 0 0 0 0 0 0 0 1041699.544 3619419.675 0 0 0 0 0 0 0 0 0 0 0 0 0 444363.7438 5679040.697 3716364.684 0 0 0 0 0 0 0 0 0 0 2092741.069 1317296.35 0 0 964668.5133 0 996241.3751 0 552033.5619 0 0 2922759.211 0 290494.7074 1894918.172 0 0 1803145.556 2206371.757 1411042.243 0 0 0 0 0 0 0 0 0 0 0 0 515062.7812 0 0 796043.6299 2136545.398 0 4165375.508 0 0 0 716847.6452 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 810103.409 0 0 0 1404594.04 2787631.868 0 0 1346076.793 2196358.038 1969985.873 0 0 0 0 0 0 0 1009933.082 0 0 2114567.208 1737446.132 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3867302.477 4696953.76 0 0 0 0 0 0 0 0 0 0 9669870.977 1102624.615 0 1375540.162 0 0 810761.4861 1044118.902 0 0 278.7432_23.8 - - - - - 278.7432 23.8 4 278.8282_26.2 136939531.9 56475783.57 96846841.67 94283374.62 206522472.3 197814412.2 229373940.3 231456460.8 193059159.8 258742833.5 228595200 205967897.6 148335073.7 240062518.1 204069677.3 203280719.4 143234560.6 143767668.2 233269071.1 162854250.7 219279214.2 281774754.9 137819256.4 202660438.6 209759989.2 207409525.8 181294449.8 180736985 226031319.3 208586048.2 233560088.7 217790329.4 208017802.9 225131087.2 247510463.3 173980907.6 190529651.1 238806745.5 196008733.1 192516902.9 264492746.4 212853480.5 247336897.6 221766672.9 184816220.6 192492672.7 95819546.32 92617657.54 72776022.19 60935159.92 88952898.93 91473981.6 136341279.1 147922939.6 228353147.5 163449647.3 238562990.4 203219841.5 222798053.1 185909874.6 182753228.1 195678518.1 242578058.7 215646301.5 222975411.4 182522440.8 222161110.2 174994241.9 198387957 224962946.9 202640995.2 263111259.4 155755929.8 134317359 251694998.9 252180369.5 214828387.3 175485630 200309122.9 197010885.6 215979156 240027159.2 192209792.8 242451794.8 236584331.1 217609678.6 220343686.4 239879615.9 213851600.6 257394911.5 206892937.4 215230689.4 192523043.5 188153679.6 77987541.24 81055737.31 51259729.03 60948402.73 95813900.27 93690114.48 150059291.6 139895964.3 211205104.1 190911911.2 193558510.9 239630625.5 231111211.3 286606850.6 272350089.4 176559266.2 220201517.8 182544170.6 272314449.3 188802585.7 176281460 207964625.4 231177590.8 217190318.9 215340358.1 220854437.9 150677684.9 140110961.4 207334304.3 202024068.1 169335724.1 199051244.8 195289304.6 211633477.7 240502622.7 151620649.7 243752166.3 175512983.4 198019475.4 201567327.6 269948412.4 209908563.3 219401657.3 206769676.1 251030836.2 256834768.6 167044435.3 188327898.2 92888314.51 86023718.28 56979165.19 72770175.25 108444880.1 117045525.1 168163290.8 141014177.9 242903773.1 174237213.1 177165228 174827003.4 215054518.8 218374134.6 224452060.1 192981000.8 161180987 204621391.2 311015815 306952489.6 234586657.1 223067843.8 217677996.8 221349222.9 186894572.4 143328705.5 148266660.8 222673254 171279297.4 181964990.9 153370191.1 188879742.9 227380763.3 246898676.1 209247214.9 166042459.8 207924761.2 189906881.4 193679007.9 215244295.9 233289875.1 202531452.8 262165026.8 181936592.1 189126754.8 103529491.3 117050420.7 75364221.22 192076000.2 278.8282_26.2 - - - - - 278.8282 26.2 4 278.8911_153 597320.9983 1642973.112 0 1169058.186 210908.9858 377825.9706 726381.4683 0 622010.4824 93834.42587 0 0 610869.5047 167528.0138 440870.7971 371284.5201 422310.7101 697493.2711 618211.7569 513040.4652 569968.7866 408733.94 689460.7924 628610.4435 364415.1458 252748.6831 0 554875.8651 634209.9397 424550.3102 642381.0919 482045.2257 595243.3766 625315.8347 602085.9748 454599.298 462890.4464 442562.315 627507.9983 405333.0535 415745.6239 422976.4746 295081.5883 334597.3906 0 441040.7091 1176443.413 1093579.034 1207022.962 1790627.418 1130689.648 947270.5585 613998.5105 667823.479 0 653084.2827 668318.9114 702719.9683 647767.0576 564985.7359 713486.4439 635259.6644 402519.4604 0 470740.4264 619259.6584 372124.1306 429097.8394 596761.1025 310673.6804 357912.8678 0 439031.4094 535685.5103 426989.8102 445745.3428 500792.0522 0 517724.1513 291395.2662 492216.1217 0 371289.8778 501617.5482 215790.6407 451426.6483 530098.5086 468170.308 546028.6287 460505.7575 475592.6995 525740.1523 255044.1391 0 969062.1719 858851.21 1627487.711 1650284.04 1016861.028 1061085.562 587189.0497 594394.1434 444866.8731 0 477178.2548 0 329067.5804 0 369627.4862 483635.8239 0 373387.9633 0 0 0 0 570859.4822 573618.1432 0 424263.4704 446102.5145 697222.0162 309493.2818 570549.0795 557026.0978 439292.0755 635789.5782 575016.4901 0 541344.6238 526210.9593 415256.3357 545739.3797 530450.5139 447440.4864 622511.6782 621728.3379 505952.5811 0 417862.8653 617061.0416 0 689008.9665 1119700.499 1661663.879 1683666.519 1055968.747 902190.6678 390487.6553 422016.0868 528357.96 482705.6865 442566.9584 544377.7889 643366.969 644792.4911 606329.7016 466718.4995 627949.9584 496785.6814 643525.1438 0 313193.7595 342751.664 596574.9922 0 664717.4841 795676.4911 847563.8407 291120.5771 0 404641.8657 0 493159.6779 415138.0805 333387.8445 223162.7307 579468.2393 317931.8586 423026.8466 278596.6716 506256.6829 535140.152 540842.7278 226124.5299 292315.1705 0 1121035.762 0 1345914.56 408464.3698 278.8911_153 - - - - - 278.8911 153 4 278.8999_131.3 749276.4266 844884.3413 905349.5389 760860.1271 84639.22109 0 184989.5043 315735.6589 259662.107 211347.1391 338021.0296 41677.62545 230721.9588 0 91402.94647 0 88823.7165 193261.1882 197510.4554 283215.1538 139364.5052 471049.1206 97792.3686 253711.4614 260082.3773 168687.3143 291182.3806 71191.168 163029.1864 351738.9153 121568.6841 99146.30762 149830.6688 196380.3819 196440.6764 0 223808.3927 381798.9884 477792.5489 315097.7912 289094.7594 177902.2185 351496.5435 454386.9548 353084.4967 212216.9315 774606.6677 719828.2528 1049487.929 1227417.295 730371.0999 680020.1975 347658.2914 364211.7763 216068.4731 125092.4583 583351.56 272208.4228 209718.1395 349876.95 327651.9725 293036.1364 190812.9657 171215.5586 369653.814 0 440739.5767 358428.6811 165296.7548 459731.354 260252.9628 156135.8226 264641.4725 314831.072 289349.9787 373630.436 127666.757 0 187352.9892 186832.1773 103922.4969 133394.4973 183220.4213 65322.30103 390198.8012 314568.5828 217968.9901 150672.9523 363868.9332 88302.90214 301223.2992 86846.41451 306596.2922 159981.4975 1111441.714 479196.9213 1063879.983 1082359.321 765440.1937 589939.3998 223174.6472 211485.5179 152936.8771 301630.3515 302865.9226 271064.8215 196506.694 100948.1791 233098.8292 346737.1598 290440.3483 215927.2358 245764.9636 214434.179 231627.0195 180665.2031 308144.1989 268093.833 276430.2468 285604.6593 288092.7272 382421.4329 398091.6868 160419.4468 299439.0224 282740.9865 192495.3193 221940.5165 213882.1153 186881.7715 352586.5861 225834.8523 196386.7741 114470.3183 229738.9113 251411.2823 325922.2341 332749.5657 166944.818 318939.1506 191387.9509 226322.4545 987889.8088 368320.9413 1447063.468 1317826.108 476005.8963 359332.4331 244973.0355 240085.1072 268493.826 182056.599 259568.8573 242677.2597 225980.8217 236364.3958 215885.5186 133956.9159 178718.7247 196275.611 260502.0488 171285.8232 254386.2151 223467.4398 336001.1906 151996.8171 160646.8165 196022.4646 265330.3276 176632.6572 82188.06509 301702.1421 326486.1705 318187.8325 191570.3721 315372.2545 398966.2611 196676.7378 238590.1303 310294.3626 228411.4842 237171.8454 245167.7794 271149.9925 108241.9822 286949.6106 156797.6613 977171.9265 796382.3873 1683172.453 382558.5098 278.8999_131.3 - - - - - 278.8999 131.3 4 278.904_188.7 77488.42436 0 0 82939.71919 162929.3469 192561.9639 260980.8929 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281440.1259 0 184656.7391 0 0 0 674839.3626 0 292143.551 0 0 133926.3692 109598.9543 0 0 0 288900.9139 107376.9876 214424.5194 0 101049.4292 0 0 142065.6119 0 101246.657 176269.2462 132992.0276 0 0 0 195573.8552 0 161081.3101 0 353921.2383 0 0 783535.712 214727.3452 189189.169 180911.4813 0 0 0 0 487454.8921 0 530032.9246 0 0 184828.84 193728.6195 186809.9806 0 0 0 220373.9371 112085.6102 333554.8398 0 0 314938.3352 0 372962.7063 205246.416 0 336017.0496 333689.0388 118767.8845 381152.8234 0 187250.1077 0 0 0 0 46581.59768 59573.26248 0 0 0 107504.0411 0 0 159231.3217 0 0 245110.8152 0 0 0 0 0 133681.6148 0 0 0 487658.7554 211409.7117 189139.7041 0 317450.6488 104358.5638 365101.4041 357729.8194 451163.5625 486861.9295 475460.1356 0 138368.2838 133807.0936 202322.7773 481884.6034 0 0 0 0 0 0 167602.7197 0 0 0 0 149458.1335 316228.2416 0 0 82520.40192 0 0 0 0 0 0 0 0 0 253732.7687 0 0 401633.1129 0 276133.2368 0 142585.0628 0 0 0 0 0 406236.9235 0 114209.6856 0 277622.3603 0 223468.1551 344057.2999 271660.0071 0 0 112108.6739 0 56274.4964 278456.6266 0 320129.7618 0 278.9797_117.7 - - - - - 278.9797 117.7 4 279.0099_27.8 10954321.73 4402262.795 5457704.705 6146949.389 12777022 10716258.02 10493308.19 9509513.105 8004304.453 10716504.13 11006336.46 7826722.039 7993389.661 13783825.69 8144933.491 12569334.71 12359175.41 13108362.91 10512410.73 11999289.53 13868973.62 12411068.57 15685378.07 12778052.36 13874706.86 14773266.47 10138449.93 12311904.51 15182705.63 8272324.709 12358158.26 14076006.82 11517199.61 12457100.98 13099250.19 8333549.293 15221537.06 12219323.35 12010229.43 13835761.47 13421941.2 17106897.28 12244863.77 13843749.35 13987004.68 11570492.8 5297314.409 5204817.492 4399288.977 5547590.828 13960350.13 15254902.94 15407950.57 17362128.32 7860517.243 9479917.619 8204028.847 9038502.03 10027684.6 8464823.986 9278128.514 10177587.67 11024325.12 8614961.139 11420010.37 6104493.492 8604247.985 12369979.81 8568033.218 9426900.308 9493611.953 12523645.81 15670069.52 12348369.35 11156159.75 10954874.76 11883702.32 10637375.28 9248872.364 9151278.361 11568484.96 11708191.38 12746243.65 9208622.237 11816897.6 8456736.891 10409149.43 10241936.5 15168177.88 16871248.63 12866285.79 13575042.89 17446265.27 18300908.86 12227996.87 12128165.08 5824591.317 4167716.811 6948114.485 6860343.211 13038976.95 11628336.59 7853931.293 8544389.736 8581175.996 10737836.28 10240669.94 13964733.11 12180730.42 6388630.726 9819107.515 10177718.23 10084892.19 11464592.38 10281023.16 13448950.64 11537336.81 12737435.8 13030989.87 10126269.01 11809754.08 15671464.04 14217157.77 12499134.64 9179614.5 13133828.19 11151036.76 13480057.13 10782255.71 9443906.219 13712089.57 12073713.53 11823588.62 14259837.87 15833772.33 12174265.85 14815191.85 14796916.24 14833435.86 18129763.06 14168063.27 15861791.18 6796143.181 6774739.048 4033477.887 4899549.55 4571440.366 4775794.704 14975631.98 13201193.65 10977594.5 10864747.39 12074653.09 10911740.55 12729083.87 12748977.75 10264521.43 8873256.259 11363293.48 10564461.47 9556159.865 14795190.68 8085924.531 9167704.642 6754703.993 15434312.46 13577458.54 13997790.96 11914236.27 15816503.56 12903171.23 11730369.2 13461539.26 10843226.75 11942481.83 14348306.18 15086488.75 13138960.79 16303790.6 13158752.59 11141864.23 14368607.25 13782212.65 11918522.89 12552989.64 14707948.39 13735242.31 4133364.071 4465368.084 5546297.886 11153253.3 279.0099_27.8 C18982 Endothion M-H Unique NA 279.0099 27.8 3 279.0373_26.1 6617696.628 10318369.06 9616851.254 10061725.35 4857384.001 4899110.502 3482233.058 4280999.355 1910138.529 3786673.155 3645075.701 3131799.315 2270815.384 1975657.033 2296556.665 4961024.306 4474526.832 3629591.649 2521300.835 3135335.116 3687940.19 4508221.747 1711842.739 5009629.062 4467632.312 5082687.344 5306768.609 3246306.354 0 4026611.05 4092456.249 2225622.748 3711527.029 3280442.899 2073090.121 3650157.667 6199441.247 3520330.461 2478840.842 5508653.294 6057758.474 4121304.898 3240228.496 0 4477132.724 4886639.293 7503394.338 6601656.166 12582274.44 9897949.74 10439211.34 8004257.256 4983804.899 5199876.277 2904078.643 1580805.624 1544277.659 4188799.901 2285829.25 3188434.353 3916689.474 4269356.304 5155376.716 4351037.116 1223238.967 4254733.616 2221551.432 1845562.382 5955040.443 3332996.042 1449518.973 5612311.497 5279722.958 4865561.832 6534376.25 2280456.156 2290792.655 4258441.169 3003471.055 5699707.227 3978615.246 4268865.892 3294730.385 5387183.762 3427096.084 4577040.305 4092460.326 4315922.878 4960160.858 4093360.783 1798870.794 5233111.378 5521218.216 5249160.295 8876396.849 9424353.475 9466354.902 9577725.223 8580795.973 8252196.929 4641628.861 4368712.143 2215448.693 3063213.952 2537822.854 2609627.259 4560835.533 3804825.616 3908570.35 5332792.435 9618107.444 2413683.923 3355660.459 2655060.779 3638327.094 1421682.053 3680197.068 3155752.397 0 3314112.498 4979232.52 5034101.432 226674.3007 4985751.245 9737716.788 3230246.311 4990991.545 1710959.953 3036505.007 4163067.746 4356168.588 3768072.199 4892980.651 4615588.906 5395725.239 4596897.494 1042868.851 3999827.873 6285015.993 7495555.466 4350941.127 5093491.016 7519786.724 6614662.742 9156849.124 9972196.571 8121737.864 8804253.532 5281123.036 5110810.514 2096220.196 4145422.607 3731844.065 4325350.539 1193759.798 3307149.551 4922303.836 4530663.512 3967287.687 3549977.534 5072610.992 0 3927757.453 0 2109829.656 1415067.167 0 4745443.756 4672930.848 3364520.031 3495531.394 0 2122485.141 2664173.694 2334897.689 6438318.858 2341391.292 2637622.684 2796319.579 2864970.614 3993542.735 4478377.543 2936291.852 3388463.415 4193641.733 4979205.471 4736017.671 7122183.116 8822504.198 11112119.65 8214997.799 279.0373_26.1 C03177;C03433;C07910;C17206 Streptamine phosphate;Streptamine 4-phosphate;Thalidomide;Uracil 5-carbaldehyde;5-Formyluracil M+Na-2H;M+Na-2H;M+Na-2H;2M-H Multiple NA;NA;InChIKey=UEJJHQNACJXSKW-UHFFFAOYSA-N;NA 279.0373 26.1 4;4;4;4 279.1223_180.9 0 0 0 0 131510.0699 34256.08561 186018.9807 244506.1459 340612.9076 377169.5975 350711.6121 187528.1508 405681.5308 402744.4486 251581.4863 401274.3785 226729.4378 234954.622 408142.6422 201159.283 423436.1769 145494.849 390702.1061 324938.8584 5685.502424 0 333925.29 762783.8404 274642.5831 228763.0712 404732.8659 326279.1779 308696.8773 407040.4173 426480.2923 343508.0501 246566.4284 453955.7498 292061.2756 146939.1437 25228.26057 176947.5778 0 24203.58021 42298.33022 0 0 0 0 0 0 0 0 0 525922.5317 251839.0146 155363.4878 124779.719 135973.8054 119919.7931 155955.4048 94602.14045 190382.4659 245773.0231 137234.5238 230403.5596 186589.1948 504693.1823 222003.2474 118875.833 381382.6944 171549.9636 157470.8606 93246.93764 155769.6781 365766.3672 143019.3779 344624.5549 411970.1685 278531.7859 316878.0972 291102.8436 248048.9857 344641.2286 123923.3382 504944.6776 108749.7909 533127.4309 410609.4078 324396.0918 107405.7039 178896.1262 216334.183 96681.72372 532420.6505 0 174389.3589 84516.63808 0 0 97635.52724 128050.4006 298389.147 472026.0847 411213.1554 528460.512 209488.1368 119197.2976 116274.6925 392223.2295 174289.1444 309277.1423 44143.72567 104975.4744 383354.5104 549570.6179 134684.8222 371180.3927 460270.3972 106374.9133 98551.86945 90708.40461 660796.9835 174384.8428 404136.2788 290715.2565 284552.5198 164733.7192 123998.234 341681.6614 72265.04069 405783.1721 187071.8879 114011.5655 306216.3952 319556.9122 205622.9625 110514.3696 133147.2412 114192.5516 354223.9577 0 0 0 0 0 0 0 0 195692.3962 209227.3538 239298.4054 489602.71 282995.5168 82820.97577 122314.8208 358442.2638 98076.92698 531737.4712 144838.5274 341864.8073 147359.5448 198102.4156 276055.5198 119266.5625 697857.5961 172134.6274 239981.1483 264146.7886 360653.0625 131898.8755 282965.1494 368457.2214 252592.5182 172267.0921 267908.6806 192122.6565 243104.8014 0 135394.791 145842.7458 240989.0316 176917.4922 156712.1791 239267.5145 0 156410.5994 0 422324.5306 0 0 279.1223_180.9 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 279.1223 180.9 3;3;3;3 279.1463_236.9 65329109.28 21537237.4 71774718.38 54794305.57 236136.7952 209843.7664 193251.2306 392051.593 359807.5373 0 95229.05249 0 67317.15732 0 67400.01322 145940.377 58887.61711 176777.099 0 112039.4737 128126.2236 0 245753.2157 766021.4909 221517.9328 248154.2797 67003.44029 107517.9475 0 181475.9611 0 115504.0127 173358.7862 108773.086 126794.8523 94524.16911 135927.6539 79256.92217 0 161007.7155 106397.1626 64797.01338 298427.9413 1222187.685 209524.778 189446.8878 82352026.5 61730458.62 30066794.82 10719318.15 67345585.97 54799193.9 587158.6685 609468.3347 0 0 428759.4762 424930.7287 303034.614 0 0 431313.9752 971568.7518 0 292504.9017 0 411017.5243 496834.8108 0 0 0 0 487864.0556 485456.2246 0 275097.1728 267260.7501 308556.9831 0 0 0 0 297809.3319 0 0 0 0 413153.7757 0 0 253151.3633 357549.5351 458555.2123 461918.0733 73221197.69 66265061.79 25464286.47 11704708.62 70593285.35 71061394.12 622673.006 632491.1406 0 599006.6146 444750.0349 0 581055.7179 0 0 0 0 527149.5346 0 0 536575.3109 528250.5103 422806.1704 0 0 846413.4912 661406.1358 651066.4981 801886.0817 499676.1708 792593.0312 444481.0019 0 609889.2423 800935.7375 550924.4791 1121577.76 554435.7839 0 0 495944.6261 640930.9852 0 607528.3777 492901.5549 476744.3602 612323.5201 590928.4649 71099034.1 70115126.12 48219265.93 38310341.12 48987479.55 44412090.42 0 0 0 0 206989.9831 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 67521877.72 66877974.24 44105586.61 68543393.37 279.1463_236.9 C01255;C11332 N-(6-Aminohexanoyl)-6-aminohexanoate;Leucyl-leucine M+Cl;M+Cl Multiple NA;NA 279.1463 236.9 4;4 279.1485_75.1 0 44967261.61 163996953 163382360.1 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 163930621.6 159941642.1 52476588.46 24618025.85 171412818.2 169824059.9 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 154592276.1 159076876.8 26017041.42 62024501.56 203774846.5 207684962.9 0 0 16595715.94 16576874.58 0 0 0 0 0 0 0 16562150.99 0 0 0 16408347.22 0 0 0 0 16478918 0 0 0 0 0 0 0 0 0 0 0 0 0 16409145.91 0 0 0 16409318.58 0 0 16412491.35 191058050 190166317.6 61450634.03 67809893.97 202750146.1 203710414.2 0 18819612.15 0 0 0 0 0 0 18804095.1 18920723.2 0 0 19497288.99 0 18803977.9 0 0 18803558.76 0 18841154.26 0 0 0 18803783.92 18813424.27 0 0 0 0 0 0 0 0 19079022.79 0 0 0 0 0 203727323.2 202452701.8 66647633.95 19354982.17 279.1485_75.1 C01255;C11332;C20436 N-(6-Aminohexanoyl)-6-aminohexanoate;Leucyl-leucine;Fumigaclavine A M+Cl;M+Cl;M-H2O-H Multiple NA;NA;NA 279.1485 75.1 4;4;4 279.162_162.1 0 0 0 0 844026.3853 805783.3042 4528488.784 455448.1182 682937.9209 576368.209 796719.826 460906.6012 2138640.592 563744.228 701738.8731 762181.7382 684394.28 1300916.306 1101756.122 576665.3397 489545.4658 522899.8764 892237.7727 1684744.886 883612.3916 869400.3361 693339.6989 577914.6543 660855.095 1450144.651 605823.357 31683696.79 897110.1439 533777.6362 1566009.554 471985.8989 2084185.055 1276276.482 425926.0111 839468.1049 645792.3954 1000551.724 503335.5032 332216.3989 943716.9373 933097.3222 0 0 0 170777.0562 0 2620339.409 849993.5098 902701.5085 4735372.85 5759824.812 606978.5439 0 0 8211254.015 0 0 2419788.153 6175540.152 0 820507.843 7988772.581 8111785.452 3096471.327 0 296962.2966 0 671481.7813 582288.4897 647624.0034 0 0 1667157.637 0 1555333.72 1138590.488 5705758.441 2125673.851 1206592.931 0 0 0 2721836.417 0 0 0 14991850.52 211113.9053 287943.3373 2675123.846 0 131833.8144 2114922.919 0 4715871.179 977020.0364 1006467.028 1993866.732 0 0 0 0 3907664.184 0 2330109.826 0 0 0 555939.6806 0 11002427.77 463000.7978 0 0 2361740.895 905438.0129 788118.1636 0 0 0 1970422.004 11871298.56 8255620.909 1495915.755 0 0 2529013.078 1466649.693 118506.7454 0 6007948.243 3399370.071 3567628.751 1136700.361 261594.6872 337676.9727 336687.6043 4191993.438 4762686.684 2896446.405 0 0 0 1052022.87 976255.332 725835.1621 1616097.088 537378.408 1070430.646 1020280.303 496403.712 522044.9688 929275.5729 1012569.133 1717969.896 555614.9656 471354.8817 765922.1047 2598729.188 659334.7057 1348489.455 685912.3462 958194.2989 962771.6113 351151.5487 701009.22 342249.9527 457218.2 30596494.22 1114252.232 2665188.613 493864.8132 1689257.342 508102.0478 419629.8843 402958.103 411708.7429 834412.5978 2032559.315 2567719.619 694450.4825 709550.649 0 650967.0282 0 0 279.162_162.1 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 279.162 162.1 2;2 279.2229_220.1 8290264.349 10347705.01 11695114.49 11677331.49 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284349.2163 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 533438.451 0 0 10282351.63 11254789.94 8919893.564 7082453.896 11811579.48 12620592.56 0 0 0 0 0 0 0 0 0 0 1786999.911 0 0 0 0 1834722.072 0 0 0 0 1718989.763 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12887132.77 11431705.27 6652561.063 4963331.957 8934253.783 9236315.453 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 0 0 0 11674272.75 11408025.84 6300679.253 5442391.064 8802150.311 9058203.145 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11419790.05 11839773.88 8741734.098 9720507.085 279.2229_220.1 C06426 (6Z9Z12Z)-Octadecatrienoic acid;6912-Octadecatrienoic acid;gamma-Linolenic acid;Gamolenic acid M_[+1] Unique InChIKey=VZCCETWTMQHEPK-QNEBEIHSSA-N 279.2229 220.1 1 279.2313_242.7 7186608656 7848548248 7941996984 7931021858 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15281195.67 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 71725352.36 0 0 8098656054 7952541363 7184439266 5402742479 9180340429 9307895051 101937195.9 101189355.6 75228807.12 88872649.47 94037077.71 77751131.39 72109240.61 108977100.1 74606855.97 105437702.1 152732290.8 82154953.87 79580029.07 72290617.88 110428981.9 118117229.9 70248970.23 75171137.8 72543344.02 75887209.96 102059847.9 99706794.09 73051793.36 74884163.72 77652707.91 83469463.16 70218581.6 73673957.88 72749139.49 76236328.35 77440711.13 73536280.77 80895600.48 84631315.86 72809352.14 98404547.71 72984365.07 73055630.42 73151334.03 87496412.77 103445400 94671467.57 9416643842 9609124637 5401631991 6497103797 9049951551 8889713517 78396402.13 75785120.72 55296242.81 72112557.6 60347184.83 67041512.74 77218074.55 51686815.36 58328272.04 58905947.31 46845401.07 63550257.22 52942443.56 54361691.58 68740506.86 68882715.25 52698086.97 55179049.27 53429301.89 60443368.13 78637333.9 91854075.33 54604532.23 69796755.46 106397641.7 54704551.57 65721327.45 81610186.78 105149635.5 65513208.07 64764206.05 73779418.01 55322556.24 54092477.83 73249255.03 74808482.82 53755936.03 84000273.33 62709416.3 59901067.99 82096919.21 74143126.18 8815872655 8831368558 6703685014 5787895240 7343410813 7300003955 0 0 0 0 174600032.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24797357.39 0 0 0 0 0 0 0 0 0 8744767166 8487247235 6464283215 7942460080 279.2313_242.7 C01595;C01595;C01595;C01595;C01595 Linoleate;Linoleic acid;(9Z12Z)-Octadecadienoic acid;9-cis12-cis-Octadecadienoate;9-cis12-cis-Octadecadienoic acid;Malvalic acid;Chaulmoogric acid;9-cis11-trans-Octadecadienoate;(9Z11E)-Octadecadienoic acid;Stearolic acid;9-Stearolic acid M-H;M-H;M-H;M-H;M-H Multiple InChIKey=OYHQOLUKZRVURQ-HZJYTTRNSA-N;InChIKey=OYHQOLUKZRVURQ-HZJYTTRNSA-N;InChIKey=OYHQOLUKZRVURQ-HZJYTTRNSA-N;InChIKey=OYHQOLUKZRVURQ-HZJYTTRNSA-N;InChIKey=OYHQOLUKZRVURQ-HZJYTTRNSA-N 279.2313 242.7 1;1;1;1;1 279.2874_236 0 3683531.676 3470539.204 3215820.224 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 0 0 0 3255484.056 2181845.316 2903596.737 1219210.148 3823474.592 2777505.91 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 2375818.447 3578006.981 1528598.999 1175295.155 2934362.985 1836593.884 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 0 0 0 1769942.108 2780380.335 1475950.232 0 2670400.676 1566451.181 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 2372378.21 2660735.748 2390909.416 2790076.544 279.2874_236 - - - - - 279.2874 236 4 279.3165_236.9 64946006.25 63591665.1 70060728.31 66119933.73 227778.548 215980.3597 155633.0737 0 381236.2347 361523.047 96563.61002 296012.3045 112526.4721 276412.0097 72220.86352 94196.79939 112236.0208 124697.166 239970.0273 95103.74622 136229.6281 131548.7174 255299.1405 734834.917 219481.8048 227195.4719 81978.01385 109089.4207 0 196347.3245 187905.4916 128879.2289 145891.4105 123368.8068 144210.9233 112807.4136 125246.2792 114654.9986 0 169464.9639 137287.6422 80440.98622 0 1293862.22 189587.609 220572.9667 70033600.06 71569447.14 61635732.36 42992418.86 66698153.58 68245416.33 200103.4044 203614.4352 23913.46392 0 183573.6053 900716.0459 0 0 0 155592.767 682238.4924 659070.7396 40225.60195 0 129905.1951 277965.2777 0 0 0 0 234054.2754 223641.7503 0 33870.75005 62020.16903 56269.22011 0 0 0 0 43264.67793 0 0 0 0 169381.1738 0 0 52449.48038 0 210645.7438 189005.8869 75864114.83 75875255.74 42179304.75 53334533.65 71171300.12 64163481.1 240537.7005 200086.992 121593.0082 181493.2768 67302.62099 0 169294.3194 0 0 191544.5958 0 0 0 140049.4334 157554.1219 128198.1366 0 0 1367469.085 401009.0326 242371.0503 254106.1786 591427.3308 110214.8339 415448.1406 935463.8657 0 232388.165 402954.749 115069.409 0 156582.9534 0 0 101528.3889 186933.3409 0 193753.0642 91175.87664 461643.2747 229754.7312 221067.0189 74648416.1 72488256.94 52896932.06 48383789.98 62131340.93 53506690.65 0 0 0 0 795171.4612 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 637782.9374 0 0 0 0 0 73323606.39 64338758.42 52060544.7 66471548.21 279.3165_236.9 - - - - - 279.3165 236.9 4 279.5648_19.9 0 0 0 0 543855.5145 466976.0267 886579.1731 76887.95563 1723741.05 110732.397 114857.8476 159437.249 298782.322 93946.1198 807248.3538 122965.2531 108379.4757 112475.6322 87210.96567 26441.2415 313699.948 101010.6051 76274.60781 129433.0974 435519.5224 391792.6287 85765.47878 132121.9868 84571.05256 220390.7487 107072.6787 154175.0451 126494.0628 288217.1769 70300.64578 297156.4925 118397.6427 87474.38483 51675.01175 152483.9902 78444.89788 161646.9032 312567.5432 108815.2273 492217.3494 490718.5378 0 0 0 0 0 0 358809.2206 990550.7516 104821.4518 0 183071.8866 160667.8608 31468.90483 1291052.9 0 106296.9067 358405.9148 843751.4418 0 803507.523 0 46063.24165 33144.56819 486285.1831 0 188177.538 228916.5341 443986.0713 125812.9074 357513.0868 111843.639 0 397151.2692 109489.5775 0 232812.7125 28434.44536 222595.6324 0 438588.8843 85872.52346 41400.00451 7481.876006 143771.6812 89462.27835 86876.0105 266233.5417 218967.4357 0 0 0 0 0 0 43143.68585 26361.46319 185871.324 268486.7645 122649.1651 22354.86432 459780.1434 53756.46113 83741.28818 503952.5981 251164.0464 24621.04603 228211.0765 254571.226 312257.5845 632157.6963 41598.237 121256.2248 414398.0186 294434.8809 21849.24649 0 649838.7229 52513.86307 353899.7837 1499797.026 596772.247 70447.04868 186902.0565 307041.5322 191327.404 60758.42321 232984.3341 365656.8064 300702.8956 64758.73977 78641.35033 137211.5652 63928.17475 76330.3259 266910.9873 233072.7198 0 0 0 0 0 0 0 0 0 0 0 649409.4191 75952.06117 42963.48508 40081.49742 881220.5404 0 94613.57044 195023.3782 246896.952 208467.952 82581.33808 38639.18118 289414.4249 1012422.169 0 0 306498.2906 122913.2963 615802.8334 0 150807.4809 136938.852 335113.6333 203416.3187 0 96468.48082 104838.0586 345771.4335 100407.9614 28862.11078 1333933.503 266927.163 183192.594 224579.4003 0 0 0 0 279.5648_19.9 - - - - - 279.5648 19.9 4 279.6126_36.3 3172447.247 7048246.049 3957586.039 4297855.311 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 3724783.866 4026514.946 7260727.701 6501226.856 5622700.048 5878039.022 0 0 0 0 2100774.881 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 5228810.665 5344649.27 6217581.249 6600143.02 5479604.87 5338433.847 0 0 0 0 0 0 1235799.451 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1874051.653 0 2482424.252 0 0 0 0 0 0 0 0 0 0 0 0 4801995.702 4799392.612 6392879.897 6975635.887 5244715.483 5118751.407 0 0 0 0 1244424.107 0 0 0 0 0 1388676.149 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 4987499.2 4906332.532 6634955.577 4834897.622 279.6126_36.3 - - - - - 279.6126 36.3 4 279.8314_24 4608739.953 3835122.758 3060192.906 2229166.159 2499786.799 7777063.622 2877878.697 5841684.292 2646482.717 3950619.35 5198004.301 2299509.699 2830740.543 5378835.712 2567957.715 2324957.221 4613219.184 3569404.324 4157904.849 4294293.772 4611493.923 2670432.866 2827065.78 4858090.696 3926526.528 5433321.009 4248240.668 3815402.091 3884870.246 4927325.919 3275352.096 1465367.672 2381237.435 3766642.388 4124588.12 2066574.86 3221640.012 2732161.314 4046826.661 4756698.633 3630290.184 5725344.55 3309072.18 2179817.261 3736865.036 2202323.853 2055894.782 1548013.118 2901007.279 7671325.159 775920.9338 2134552.458 4829498.206 4951858.347 2797532.017 4133885.508 5044784.208 3381082.214 4744757.526 4563222.665 2585857.34 3144145.818 2552324.563 3535189.582 5498374.262 2893970.237 4221931.355 3958065.174 2429650.282 4769501.744 2776438.072 4341768.166 3640657.392 3434980.094 3999249.989 1279937.693 2314404.566 3639848.419 3539704.696 1656043.557 4053600.882 3586492.94 4023210.775 4517822.509 4494912.046 4232551.116 3190926.399 3112997.818 2887569.967 2968849.049 4615766.299 4438918.946 4667446.688 5669483.783 927291.0761 1648469.096 1672319.422 3648739.692 2794015.598 2875429.558 2634024.313 3350555.041 2565738.857 2323315.402 3271386.766 2895336.892 2019084.149 4976075.835 5193952.468 3754789.344 2348788.905 4983399.662 1127435.951 3658074.495 3996490.063 3403874.202 5598602.259 3326271.792 1958346.974 5052955.888 2945441.15 4271180.664 2454635.37 4488397.987 4544997.375 2701270.291 3993115.649 2963526.642 3072060.485 4133150.226 2757749.286 4616480.644 3250941.273 4593640.969 6003064.055 3286954.266 5634557.145 3734546.277 3067592.662 6769309.757 3971130.875 3574712.984 2597619.759 3641903.133 2746769.623 3097500.78 2928304.211 1456161.407 5140811.3 2922538.326 4805940.117 3758024.155 3078044.409 4441480.754 5114676.823 4037543.874 3109057.098 2900631.872 3759880.127 3964454.111 1117569.899 3758573.363 3617202.999 3796085.545 2491379.729 5692555.772 2918138.276 3909868.586 2568702.305 2952385.544 5126966.15 3013119.724 4274417.754 5315696.922 5020730.728 3259783.556 4388828.632 3450706.369 1534606.746 3249135.067 4624097.995 4785278.562 3108412.896 3002098.046 4131432.894 4500582.477 3807201.019 2372620.688 3301302.641 2180444.794 2914633.882 279.8314_24 - - - - - 279.8314 24 4 279.9064_41.5 0 0 0 0 1058818.247 1661662.532 329901.2312 412451.8806 984711.9188 1216703.063 1894557.383 1381233.566 474535.9311 1242573.905 362780.734 2169636.312 598370.6834 393625.2518 899551.7571 342561.0193 1008980.317 1215129.148 344629.1417 275104.3275 3859676.113 3686231.222 377119.1159 1953734.563 725992.3117 283030.0817 245274.7785 265162.2417 1508081.184 497379.4224 2008057.01 1502329.109 1177957.809 289093.5602 249560.9094 1101241.529 464517.9147 1633792.915 2381963.396 1616389.218 4090871.303 3283437.397 0 0 0 0 0 0 3082519.179 1747601.529 1234501.459 762845.273 240739.5025 934800.9833 857304.7669 1325548.135 302034.8225 689846.9857 2268252.034 682262.5466 310509.3027 0 813321.7016 1341023.636 606075.144 848728.278 669729.789 588402.5778 496668.6857 541170.1464 295474.6466 1534333.771 690297.9717 900989.5611 519935.6259 568502.5225 856273.9418 608025.8374 3129673.464 1124302.196 389088.2435 2083453.961 2729908.382 832910.9583 443498.2721 1163045.831 714808.7026 1761388.517 3631730.043 3226678.404 0 0 0 0 0 0 1282788.805 0 3018743.927 1636207.464 1372015.574 1048283.5 1455754.284 1349072.871 1052083.364 1906868.979 1474645 0 2378048.072 1825680.016 235574.5281 0 961565.1795 1586288.78 1856262.149 673891.2045 0 0 1290579.737 1156431.103 1230152.673 2500949.755 0 1406557.287 2112215.447 1085314.268 1683915.91 1087310.714 650066.1863 112960.1056 1430876.74 1276800.151 945350.8423 669646.874 2096476.606 711006.8501 2787346.917 3557300.682 0 0 0 0 0 0 0 0 1315400.382 0 0 0 289658.5759 771482.9627 609631.5113 1618390.192 680026.5051 1073340.565 1604961.308 1573763.921 3871741.767 1554455.491 852120.2412 1707607.282 960429.9548 0 0 2621288.983 2534932.472 179817.2211 484278.1705 1003735.574 1761776.012 2117503.3 1562827.59 374301.7445 2032847.8 2143378.383 587568.2859 1744565.521 696826.9658 1439011.478 642582.3185 2577763.704 2508992.262 0 0 0 0 279.9064_41.5 - - - - - 279.9064 41.5 4 279.9259_62.8 0 0 0 0 301414.4148 318847.8102 295736.8996 251114.5089 204387.0613 267255.1306 214085.5103 226897.3586 0 183754.5404 217078.2578 142280.8713 245434.6124 152516.0358 356720.5778 243872.4888 133381.3438 239257.0272 187973.3855 197707.5539 198052.1789 0 170457.1743 96401.42615 202427.2629 162423.7734 165697.7772 242184.4215 62688.36845 253062.4009 210730.0137 0 182157.2266 232885.764 194088.2636 177864.0324 270624.915 0 183390.4682 288342.2126 0 0 0 0 0 0 0 0 97165.17474 240728.9214 225875.9975 276060.7941 297916.4587 184148.6875 337727.4966 229912.9926 200299.4905 166854.6539 349948.9739 95265.83934 156828.0986 0 0 0 133979.6179 274481.4423 0 256756.933 41454.15898 0 241442.886 330226.1299 335319.6555 191635.9402 257716.6821 190729.8242 168648.7395 310384.3254 221415.1805 244787.0874 226578.8726 171408.2198 207637.5386 209330.4069 0 296384.2878 0 112205.8142 320770.7866 207906.7119 0 0 0 0 0 0 0 0 0 289180.464 0 166441.1974 0 0 301868.4439 0 135060.9416 0 0 0 0 142711.3417 155082.3954 301312.9122 242594.5767 165033.4709 96733.12424 0 299544.7732 263699.3174 0 0 341019.7687 258775.3484 69801.22025 0 0 0 0 160370.4197 208677.0892 112881.5658 245446.0026 0 0 0 0 0 0 0 0 0 0 0 200939.4736 0 0 0 0 0 0 0 157290.871 0 0 0 0 0 0 0 0 0 0 0 111469.9821 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279.9259_62.8 - - - - - 279.9259 62.8 4 279.9878_26.6 1750595.041 2041008.888 1498200.389 1674384.925 0 0 0 0 0 0 0 3433270.834 2218070.768 0 2531137.666 894092.8487 2361186.835 0 0 0 4797129.631 0 0 0 0 0 1641322.892 0 0 0 0 4385971.979 2213839.869 2184933.438 4166983.422 2318423.136 5119944.346 0 0 0 0 0 0 0 0 0 1708707.228 1673566.848 1988988.631 1787262.336 1921275.246 1706779.414 0 0 3976526.674 0 0 2786462.351 0 2219100.378 0 0 0 0 0 0 0 3964501.01 2076086.152 0 1504632.584 0 0 0 0 0 0 0 0 4632665.224 0 0 0 2259258.032 0 3443206.921 0 0 0 0 0 3344277.974 0 0 1572442.782 1686421.357 1660283.863 1536549.488 1622300.808 1593450.618 0 0 0 0 2239290.181 0 0 0 0 0 2969936.099 0 0 4674426.757 0 1906355.79 0 0 4705393.517 0 0 0 0 1814914.619 2795518.73 3510921.327 0 0 3054926.997 2985715.162 0 2661645.369 2700864.421 0 787273.0375 3463805.763 2007194.683 2186032.353 0 0 0 0 1975035.375 1371817.781 1664219.07 1569228.248 1512529.357 1647132.776 0 0 0 0 0 0 0 0 0 1765835.532 4759576.738 3838664.971 0 0 0 0 0 0 0 0 0 4491835.956 0 3324527.946 0 0 0 3053467.246 0 0 0 7157429.576 0 2639688.175 0 0 0 0 0 1748903.425 1517192.616 1497777.843 1953992.464 279.9878_26.6 C04752 4-Amino-5-hydroxymethyl-2-methylpyrimidine diphosphate;4-Amino-5-diphosphooxymethyl-2-methylpyrimidine M-H2O-H Unique NA 279.9878 26.6 4 280.0857_172.7 0 0 0 0 0 0 0 0 31609.02009 0 0 0 0 82472.68163 214686.3307 42375.74666 0 90413.98786 289124.3815 30610.80553 0 0 0 0 0 0 0 0 106306.7595 0 0 0 0 0 0 0 0 0 54881.92282 49643.93294 0 0 0 0 0 0 0 0 0 0 0 0 78033.20744 70586.63875 92173.11893 51746.47088 0 125182.8195 105629.6261 287924.5684 108263.8008 314776.2243 0 45389.0118 57009.00191 91026.08922 91057.56179 60585.76689 59191.45271 179183.6663 115772.2567 156615.189 94066.76262 83495.1529 81267.74128 56251.01548 52125.19962 61267.58441 89038.55677 31995.44981 111689.2859 138385.4303 50268.05353 82516.59401 49431.25344 94013.33859 142761.4399 97562.06919 183761.4705 121683.2814 126388.8273 74723.03363 53826.83419 46424.16842 0 0 0 0 0 0 56890.51961 55006.05472 0 98655.76328 0 93071.75426 48022.66626 304826.2923 80752.42579 35211.19096 0 39692.0911 0 56056.66385 0 144118.709 60625.06358 12887.74252 107973.0882 17077.8984 61889.96996 60857.16776 154309.1878 201840.194 0 27055.30798 197300.0397 45351.01206 0 0 50515.63708 92840.26411 74071.14118 257254.7599 63477.24326 107465.5906 118002.0765 145949.1391 196361.1845 336272.1104 18072.01657 56941.48428 0 0 0 0 0 0 116699.4997 84454.60072 63814.8433 86835.01643 0 77749.564 66022.01648 73667.88081 0 0 0 0 395762.6544 0 0 0 85093.80594 0 130448.9129 87885.7166 87830.42892 53630.54826 144059.1699 75473.1641 66969.16939 0 0 88505.59456 0 0 85987.42819 53007.74192 0 74693.63125 69992.89004 112261.9606 0 55980.27462 69032.38375 0 0 0 0 280.0857_172.7 - - - - - 280.0857 172.7 4 280.102_19.9 0 0 0 0 296982.8865 321455.8503 48916.1316 0 89821.108 36261.19073 98269.06235 983351.1167 499797.377 62265.88686 37769.49657 46833.23306 0 1140001.254 22082.49798 39536.00872 82665.98724 43808.12606 183296.9402 60031.10225 358885.4676 190628.1458 69693.63024 173002.6692 39579.25764 116700.8223 75451.14178 113082.0725 441307.3411 51897.9897 47363.28968 110273.2101 198661.6314 70239.64776 56790.00812 133210.8374 62051.70177 104561.7792 42871.83858 73788.89041 225402.5888 254010.4576 0 0 0 0 0 0 400175.5761 30856.587 45585.96555 0 0 0 20529.79764 354524.6876 4583.84684 31333.59388 254901.1367 132753.8536 487381.338 20669.00995 0 198543.9518 463058.5938 370701.9765 0 327358.839 9373.620257 62973.68499 178953.9141 69298.12054 0 36850.13742 0 80793.37201 27069.70518 32287.09581 356252.0462 177776.7512 289375.3754 391748.1134 88034.971 489670.6639 17824.62615 68472.57109 0 34334.84742 140131.0822 222787.8773 0 0 0 0 0 0 82731.28525 185845.8474 95625.75978 0 0 0 340925.5789 437832.0202 931309.9592 344803.4969 128674.9143 0 120151.9334 102873.9101 0 766652.0114 70090.24255 75874.78983 70288.87831 74927.91371 96314.27241 100297.8098 213196.4845 81062.88187 199657.4712 81631.66509 110589.197 98634.88604 150062.0949 146014.5831 117131.8479 93062.12558 167442.3129 59195.68764 287849.2823 68464.16913 79888.0541 65701.6252 89242.01746 67485.23732 150153.3304 146183.0811 775083.8938 0 0 0 0 0 0 0 210626.9835 0 246831.4507 29151.62363 225813.603 25563.57262 300006.883 483307.8897 0 72681.26478 555180.5525 208081.7905 83688.70833 39680.87548 67071.38575 127748.1678 0 0 0 75040.60192 209931.3146 18716.59038 542902.7711 168339.6082 109273.5771 256676.0044 59321.58276 0 164993.557 78178.21056 110511.3256 102456.9255 0 12289.07454 181649.5996 165176.1862 176903.176 0 0 0 0 280.102_19.9 C18377 Thiamine disulfide M-2H Unique NA 280.102 19.9 4 280.1489_236.1 0 13779428.84 12746085.89 14358974.98 0 0 0 0 902760.6415 0 0 0 0 0 0 0 0 0 0 0 0 0 0 782379.0157 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 876412.4314 0 0 13166538.45 13808997.44 11756505.14 9275170.446 16276627.12 16191584.33 0 0 0 0 0 0 0 0 0 0 705238.0916 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11754463.37 10713271.84 7344838.968 7555814.271 12132489.37 10978479 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12440547.78 11924825.52 9507306.007 6603958.352 11082113.86 9981720.654 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14932674.04 13985029.47 9435482.204 11211283.57 280.1489_236.1 C11767 Xanomeline M-H Unique NA 280.1489 236.1 3 280.1501_75.2 0 5357949.489 16395896.77 16300413.72 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 15590560.86 16431222.99 5421000.118 3322983.167 17981189.51 17492757.41 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 15889179.69 14882175.8 3017511.102 3147419.165 15481354.76 15374205.27 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 14628593.18 13757125.57 3342269.796 3809436.08 15477846.54 15685201.14 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 15601967.09 15261057.27 4103731.86 0 280.1501_75.2 C11767 Xanomeline M-H Unique NA 280.1501 75.2 3 280.1651_162 0 0 0 0 96260.19656 122692.6886 661424.6408 635166.523 93984.87444 78033.49075 81503.06471 74222.38216 285570.3804 74110.44437 85500.23878 81532.16854 74786.54862 169938.1468 147065.5252 115156.0416 36138.90758 38276.91935 99960.85987 217687.5738 105642.822 114078.4538 77743.69625 103280.4372 77322.31267 202809.7979 61423.78849 4845213.185 93816.96776 159514.1268 173049.2711 63815.89904 264934.0271 165608.8906 76355.17017 117998.7639 101681.7168 130701.9617 46204.85107 0 137037.8894 151888.3027 0 0 0 0 0 0 0 0 472342.1598 514536.617 0 0 0 784402.8028 0 0 183696.6232 467529.158 0 0 714460.5528 748832.1041 233197.5652 0 0 1057976.937 0 0 0 0 0 54419.54605 0 74768.94861 0 479705.5385 124639.7007 40301.11545 0 0 0 200336.9836 0 0 0 1620427.465 0 0 0 0 0 0 0 0 0 0 119857.9754 0 0 0 0 404628.6927 0 170965.9202 0 0 0 59488.94014 0 1410231.375 0 0 0 160300.3953 0 0 0 0 0 252105.6745 1100986.465 802403.4719 0 0 0 203026.2235 57323.36964 0 0 886224.0365 258396.771 406973.4247 71331.64079 178297.1159 0 0 0 0 0 0 0 0 73644.43894 104617.218 0 170866.2099 0 83465.04728 74115.85658 0 250416.4557 0 0 157159.0724 0 0 61812.06944 254433.6972 0 108941.746 0 0 76850.50553 0 47827.74595 0 331983.7954 3825901.337 101299.2815 316881.2474 0 171191.865 0 0 0 0 66266.24326 202884.9246 245387.4083 44340.22715 50592.61397 0 0 0 0 280.1651_162 C17748;C19417 1-(34-Dihydroxyphenyl)-5-hydroxy-3-decanone;34-Epoxy-6-methylcyclohexylmethyl-34-epoxy-6-methylcyclo-hexanecarboxylate M_[-0];M_[-0] Multiple NA;NA 280.1651 162 2;2 280.2346_241.8 1430216618 1522293085 1549453650 1546990762 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3167492.268 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15112628.2 0 0 1616774454 1567768268 1410758705 1068895427 1813513994 1840685171 19695554.01 19889759.96 15566608.34 15536178.58 20002523.8 14589822.27 17507559.88 14953293.72 14032843.91 20436470.49 31194950.75 16400137.37 15720663.91 14687271.28 21044200.82 22707178.66 15640114.13 13974416.75 13885670.6 13703331.55 22351880.1 20805853.39 17693796.86 14930237.69 15364168.61 16437541.44 13929473.91 14982647.77 14915295.86 16671819.66 15364536.11 14870594.72 12972260.02 15686260.67 16056470.62 19119766.33 14415584.23 14518505.68 15835643.72 14757684.91 20696965.85 19754464.92 1858204524 1882366489 1012391797 1252521255 1738983148 1717818968 14278328.41 15596078.04 10826835.98 15479301.95 11827391.13 11963884.68 14629994.1 11403152.85 9944760.892 11305399.02 9206708.917 9886819.295 10295240.36 10689684.71 13117935.52 13386401.26 12293102.52 12182165.82 10244025.88 12375235.98 14944632.21 15658117.16 11182330.42 13754639.23 20606391.52 10937716.69 11015272.37 16235166.27 21410194.19 13580081.34 11236369.61 14775223.68 11921458.35 11700772.46 13158137.13 14730226.77 11122891.61 16285014.05 12925358.53 12109893.02 17163074.75 14247071.73 1813094804 1762643694 1304214869 1152035238 1458084621 1445984096 0 0 0 0 32628976.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5387717.358 0 0 0 0 0 0 0 0 0 1728902028 1667881472 1300180486 1482301558 280.2346_241.8 C01595 Linoleate;Linoleic acid;(9Z12Z)-Octadecadienoic acid;9-cis12-cis-Octadecadienoate;9-cis12-cis-Octadecadienoic acid M_[-0] Unique InChIKey=OYHQOLUKZRVURQ-HZJYTTRNSA-N 280.2346 241.8 1 280.3201_236 0 13079692.15 13413625.47 13392977.7 0 0 0 0 633312.698 0 0 0 0 0 0 0 0 0 0 0 0 0 0 664122.4566 0 0 0 2125131.859 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 732019.1283 0 0 13263172.1 13113876.77 11927594.93 7325289.469 13703249.22 13811218.19 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 13413581.2 13568317.24 6698636.927 8641494.257 12620967.85 12437043.05 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 12375798.74 9891086.124 0 8274101.234 11437825.91 8930113.565 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 783290.0866 0 0 0 0 0 0 0 0 0 0 0 0 14362488.29 13949726.48 9852817.984 11816223.72 280.3201_236 - - - - - 280.3201 236 4 280.4853_236.3 1226790.536 1423582.868 1389335.568 1867714.928 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 1848998.595 1583321.964 1762795.54 911079.627 1349044.845 1319746.36 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2242753.594 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1217248.119 1148404.999 766468.9769 579118.5095 1094917.257 1359827.663 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 1905569.402 2456862.103 1512360.118 1259764.027 1392943.687 1323489.867 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4359191.787 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1362853.124 1429182.313 1098716.071 1285518.904 280.4853_236.3 - - - - - 280.4853 236.3 4 280.6206_37.2 6060206.019 7018053.808 4491751.085 4182511.09 0 0 0 0 0 0 0 692622.2307 0 1641421.473 0 0 0 377632.0593 0 0 2961179.064 0 375467.0267 337668.9764 0 0 0 0 0 0 0 887712.0124 0 0 1731806.393 2144439.385 0 0 0 0 0 0 0 0 0 0 4686635.381 4996133.403 8111148.397 7789703.308 5690491.069 5886751.458 0 0 0 0 1525589.727 0 0 0 390461.2496 0 0 0 0 0 0 1752105.911 366114.2932 0 0 0 0 0 0 2409247.225 0 1027921.927 0 0 671747.7749 0 0 0 873444.6753 0 0 0 0 733896.9635 0 0 0 0 5533490.81 5501864.185 6731779.25 8254292.492 5702820.474 5373317.761 0 654750.6674 0 1721719.423 1163107.378 0 516764.2773 0 0 1279339.728 0 0 0 0 0 0 0 0 0 0 0 968759.6146 0 1325630.487 0 0 0 1816457.226 1442539.925 1337210.158 0 1020726.358 1912465.859 0 0 0 0 1865262.148 1737469.03 0 0 0 5599637.111 5166991.85 7924925.54 6501813.032 4377573.099 4579586.764 0 0 94686.80866 0 939376.8821 0 0 0 0 0 2985712.517 0 0 0 0 0 0 726565.4618 0 0 0 0 0 52801.4616 0 0 343189.9852 0 0 0 0 0 0 0 0 0 0 0 0 4542047.343 4262434.508 6934655.522 6326055.241 280.6206_37.2 C03642 Taurolithocholate sulfate;3alpha-Sulfatolithocholyltaurine;Taurolithocholic acid 3-sulfate M-2H Unique InChIKey=HSNPMXROZIQAQD-GBURMNQMSA-N 280.6206 37.2 4 280.8253_26.2 63543617.64 30408088.7 45745549.21 45258570.03 96422769.48 101056421.1 87318198.81 105890220.3 104397816.2 118926501 118958550.8 94511332.24 78378605.85 121137207.2 94297051.97 95083465.09 58509178.48 64305994.74 104885394.7 74930731.83 93486360.22 122436383.7 64791096.95 102694476.8 125863080.6 97605715.82 70062116.87 83425399.9 116121857.9 102443348.3 119932943.2 110267738.5 93984905.84 113180623.1 118280546.1 87295471.77 90377307.02 102070058.6 81957114.36 87325763.86 133028938.3 111729936.8 112036933.7 100998925.4 107289082.7 89555223.3 45359247.88 45543155.3 37354286.18 28663117.97 45630054.15 42575148.54 56393305.47 67807278.48 110626106.6 87015490.95 114264683.6 91650994.94 105985801.2 89616114.2 88972882.51 94629867.2 127788415.7 111206430.1 109206041.6 93433733.69 99485928.35 82369398.63 94855275.61 99611622.93 103424352.5 119494723.6 70194499.15 63831639.02 109429763.1 116814384.5 98856540.49 76601353.97 89448338.84 89495926.34 112237852.9 109931936.9 99196290.04 125164941.1 116232765.8 89706442.16 103678817 118607620 102602619.9 116204327.6 100406482 99766884.95 96142386.42 89779323.5 36020592.61 36806779.97 23784841.76 25075405.25 42587631.08 44938819.91 71500482.02 64837952.67 112450332 90579884.68 97043925.1 113053325.8 117200475.6 144123208.6 128426537.1 81999885.06 98830005.34 76253262.15 119257950.2 96179110.14 81026850.93 96629273.64 104662019 105192136.8 103208500.8 100197950.3 69578263.75 63348527.24 106661209.5 90387580.95 76108562.6 90917755.2 96348563.91 103846420.8 123703630.5 84198904.11 117016601.6 82867671.64 96148241.15 93799788.97 134016217.9 101712460 107894489.9 100115983.2 115601534.7 113457957.8 80489532.99 78563807.33 43264363.72 42000169.22 26371898.53 34233595.2 52730325.71 53634678.58 75848286.56 64676581.89 104737384.2 81619117.08 76061023.9 83709357.8 101090349.7 104884092 103096505.2 95548544.44 74177180.11 98984603.67 152028980.9 142523960 107962756.8 96768431.83 100462429.9 90053622.89 82709575.84 63563752.35 70633979.53 110757887 79948003.95 86798031.18 63274913.08 94021913.07 103399292.1 122926859.4 117140108.7 77676862.52 149511574 93018528.05 104991802.4 99861647.1 115311653.3 108183884.5 122098768.1 92005191.56 88910496.06 50702122.06 52704622.74 33538096.41 95938488.25 280.8253_26.2 - - - - - 280.8253 26.2 4 280.8841_109.4 1074047.818 563015.2236 454185.5457 0 716014.6961 386836.8781 838051.0387 787739.6567 462158.3217 624314.1265 0 583092.5979 523234.3938 662910.815 636266.6619 554437.3153 421087.8813 592104.0806 666876.538 711872.7361 0 610937.6582 488004.1444 759205.2445 0 560567.0106 556313.5378 395110.4657 470472.0694 544740.1848 677116.6111 723284.8634 574140.3809 527628.2324 273742.0302 491531.6142 706160.239 745995.2656 972592.0221 988460.7627 802218.3861 0 2000452.563 2240970.29 1254048.012 1629578.312 506744.3398 447171.3511 0 0 25289.17067 278593.9317 1170764.699 1167496.234 946637.4319 726159.3971 1036769.57 1148004.919 886923.5269 1050683.404 1100880.215 986443.9314 987031.9642 842315.6249 918171.3433 1233864.987 1175666.877 540931.6461 888724.2477 865289.9438 936975.408 683272.9976 989529.026 1066177.446 514045.7659 561686.2967 683507.2757 982775.4791 832222.9657 805611.3623 766511.3334 828958.1366 681922.9116 635895.5751 829033.9783 1371986.736 532429.5845 755681.0358 847165.857 823956.7406 852441.0104 681044.4985 462437.312 527232.8702 0 0 0 425669.7963 101825.3661 279490.5502 527421.1956 598272.4972 504809.4928 809133.8543 655013.4581 700752.6775 880992.2381 722237.8199 675888.2148 498753.644 721982.6203 413133.969 1136735.531 514052.2695 961514.7776 676017.8 673561.4579 843651.1458 882489.8668 928938.7363 1021241.611 1256405.053 952256.8405 667749.258 511630.2187 723835.074 1033456.183 212196.8838 953930.9793 1642656.454 743927.6274 826005.1885 1404450.108 902630.0672 759607.7892 591973.7214 695586.9594 693715.3748 1388958.729 476749.4391 610805.4368 636502.6374 0 0 424436.7523 0 0 271155.4322 589618.1995 665933.5995 761121.7758 1005196.955 647057.3646 631244.5088 583623.559 656606.9636 618051.1811 612672.1677 585500.6453 640791.5715 326079.7489 803804.7964 397976.4678 685060.2355 288609.2686 489637.5849 810981.1182 655265.957 883312.0042 1061819.434 977213.1278 1515709.105 447594.632 819783.2029 1486132.026 1138966.277 1173260.859 1032211.228 1242957.921 494060.6468 984987.5532 691654.8242 1520642.192 869843.8347 1091762.893 1147009.319 989166.9006 286056.837 0 230108.3196 555860.6195 280.8841_109.4 - - - - - 280.8841 109.4 4 280.8939_95.8 400338.1885 0 138496.2985 139761.6979 414913.2695 386905.1113 363705.9463 398385.1295 393839.8382 412323.0189 227452.6337 273885.842 222192.7312 412800.4833 384898.0172 421368.4182 386795.0593 386114.2697 420947.4992 314085.8552 382619.1621 194072.4071 297617.4312 442202.4569 446883.0342 374850.6562 409365.4881 337080.77 273821.8982 405061.1748 428756.1681 434983.1539 319139.2616 409245.5274 348084.6451 284844.5336 217819.3217 434076.0509 238396.7926 284106.0097 332581.719 370517.8061 241251.2737 407171.3188 100310.5137 124234.9911 0 43529.64652 0 0 0 0 373379.7262 409773.3236 402782.2365 415706.0367 366275.4104 431923.2986 386527.6249 444460.234 432439.5115 396590.8273 388247.6792 0 405696.3034 130815.8961 308958.0893 249868.031 264091.9957 377761.0486 362763.7475 323064.1074 274832.9978 180135.2595 369381.9268 345982.3078 332436.9291 410414.953 347573.4071 345675.6466 438139.4766 338907.0854 429453.8903 327231.9464 393163.2996 328365.8062 144968.5031 357845.7682 304998.2294 391235.2661 343124.0689 170984.1774 233295.7499 214550.4996 0 0 0 0 0 193554.1378 211223.8473 244832.3591 394666.8612 376459.177 297302.7679 431612.7529 327732.2371 379806.9887 387691.0739 330622.9193 252950.4111 387113.9806 354901.0734 368391.793 439873.1223 471421.7576 329066.3695 338770.4034 164186.4606 446902.1855 264476.6292 157025.8842 394149.3773 309766.716 218897.8095 398930.0493 204233.1576 385044.4175 504412.9397 302952.9917 168477.5906 364325.3158 266412.0712 362688.107 453970.3674 349692.3315 379113.2846 292889.4387 310581.1291 225116.1851 227672.6823 131858.0602 0 0 0 0 0 0 277469.8199 339834.0145 365465.2964 481276.5738 254322.2915 347934.9997 212910.6384 364168.0126 404961.7052 284208.9098 292974.0581 410486.1707 277425.0611 222629.7993 419285.971 287007.0579 215370.2077 267456.839 305717.6879 250786.7058 348715.3914 222915.3173 409504.7253 286340.729 337391.4103 256119.1415 387992.6986 459501.0476 241961.9994 407822.66 194331.3972 162867.3915 344021.8517 255548.4666 206551.2766 280479.1286 434187.409 269129.1584 325973.2191 0 0 0 425813.1784 280.8939_95.8 - - - - - 280.8939 95.8 4 280.9068_35.5 0 3211582.614 2911820.97 1958622.281 0 0 0 2276864.932 0 0 0 0 4156281.756 0 3876303.28 2931761.117 2520543.795 5654125.964 4067207.644 0 0 0 0 0 0 0 0 3395514.637 4386164.167 0 0 0 4195950.77 5305796.877 7978429.285 0 0 0 0 0 0 0 0 0 0 0 3232320.654 2840090.536 2224895.276 3719012.925 3997644.602 3530780.985 0 0 0 0 0 0 0 0 0 0 4024982.961 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6105869.627 0 0 4005295.822 0 0 0 0 0 3192163.066 0 0 4451246.027 3473319.75 6101413.257 5239561.337 2558829.237 3732047.98 0 0 0 0 0 0 0 0 0 0 0 0 0 6451347.174 0 0 0 3332285.905 0 0 0 0 0 2786410.158 3250879.474 0 0 0 0 0 0 0 2603418.07 0 0 0 0 0 0 0 0 0 2925705.537 3076366.712 4870289.847 6370077.567 1491561.035 1813450.727 0 0 0 0 0 0 0 0 0 0 0 0 2319242.049 0 3925904.509 0 0 0 0 0 0 0 4125473.352 0 0 0 2537596.929 0 0 0 4312455.887 0 8202583.899 0 0 0 2156100.233 0 0 3295897.742 1672146.777 6542861.727 0 280.9068_35.5 - - - - - 280.9068 35.5 4 280.9195_58.4 6162638.978 1692628.535 1895292.506 1932414.288 3275404.244 5413314.33 5385332.982 4838381.784 5265126.758 6474896.846 6239641.76 5569834.003 4517357.497 5744176.057 4646553.035 4979016.047 4222821.914 4355490.768 5081189.934 5499711.203 5147139.725 6654320.825 4364040.149 5950721.538 6622567.583 6524442.684 4725608.265 4514721.078 5825588.171 5537855.912 4929567.375 5758854.461 4925033.778 5681980.825 5600929.299 4667886.085 4932300.716 5765467.603 4529115.063 5311289.854 5266028.594 5864828.561 6312592.138 6247978.744 6554305.34 6607295.93 1676574.184 1628106.448 1338239.957 979048.5433 1472592.2 1516081.24 4472407.951 4896819.009 6127486.518 5103053.894 5813671.469 5336041.932 5525408.027 5399774.911 5371757.235 5600546.042 7443238.994 6223058.169 6210713.531 4842088.359 5156513.454 5441589.513 4530997.46 5924565.739 4763773.779 5740134.486 4580956.308 4775729.363 5474326.834 5994621.713 4855031.452 4849496.224 5575113.816 4888883.391 5512543.363 5663418.62 5705811.973 5721605.166 5696531.087 5207432.767 4549556.142 5076940.534 5106823.505 5618537.949 5395515.409 5072005.306 6179735.645 6202750.482 1113232.345 1348195.402 896179.2896 917105.9856 1724928.505 1603232.931 4741834.593 4739707.042 6297489.964 5514104.491 4917811.274 5674740.283 5073510.935 5706150.015 6271097.563 5430968.427 4779752.655 4392609.833 6905027.7 5073060.045 4361786.054 4685110.516 5344536.169 5869131.662 4930302.371 6312966.733 4840806.097 4490558.775 5008446.811 5565100.421 4450871.018 5287590.115 5520570.792 5505917.46 6119546.911 4666344.082 5804619.215 4718104.282 5276531.667 4917547.676 6520023.445 5449257.039 5525851.721 5191275.805 7086446.487 5673113.404 5881096.788 5497779.395 1472833.331 1373810.821 533953.035 0 1802239.985 1803694.921 4473429.344 4432070.058 6403061.834 4650942.459 4324491.018 5091605.999 6019790.897 5350192.117 5965444.793 5276162.457 4747825.904 4931263.552 7718110.677 6509293.95 7162365.299 6050763.711 6009251.677 5484572.616 4832119.514 4317100.666 4808807.082 5285779.949 4118590.926 5025285.89 3470508.276 5403822.843 6055758.858 5545975.766 5276735.968 4241306.947 3353452.401 4602001.786 5899704.241 4554990.415 5483275.264 5688938.777 6083536.454 5472588.132 5821976.383 1659867.814 1622462.247 968292.6434 5239909.151 280.9195_58.4 - - - - - 280.9195 58.4 4 280.9197_197.6 0 213249.164 0 0 255721.1846 219818.3843 134615.6163 301849.1974 396924.2049 651950.2234 611651.068 572662.7552 486309.023 563574.0998 440310.8739 601763.621 438563.6173 398158.41 552036.6439 504572.9764 492677.7451 513913.3552 370767.9827 446185.5538 631292.6967 408158.5122 393930.1372 393923.1337 517391.4602 179425.583 429110.1831 475113.7349 495235.9992 497611.3637 478044.7717 143539.591 410872.2425 512735.978 409749.292 465580.8617 544280.2416 582495.3754 654267.1593 541536.0964 504619.199 511075.1639 0 0 0 0 0 168433.5396 0 216787.3932 207303.8468 360008.2314 482135.5903 658132.1382 598318.2369 640117.2572 677407.8183 680947.7545 739620.7647 416323.4149 282663.4904 254983.6578 324715.1113 367386.5518 414250.37 410332.6349 387578.2951 435400.0562 266068.1106 322514.0028 458172.9112 557188.8509 438693.5635 413854.9375 455448.9678 446120.817 478960.2279 518748.582 393601.9176 469434.5813 441147.7136 456680.6716 380612.5999 488312.6248 358638.1042 458331.1724 344747.7118 355809.2411 436332.4305 440968.733 0 0 0 123360.3514 0 0 0 0 422984.3888 321468.8093 487409.6232 353847.4552 474464.1162 434552.297 362571.5718 483314.0224 548797.6476 453321.9972 669411.6035 524262.5912 250589.0812 414087.8187 340127.5983 513920.7934 378344.6395 455246.7132 375926.2332 289707.6144 484134.3599 371075.8948 439007.6831 489799.6254 334717.2934 461037.7683 564931.1768 426677.5982 473457.1232 308851.9783 454410.1448 312552.6268 562321.381 406155.6355 370879.095 484885.0397 571007.6255 374627.76 255234.5042 446935.1323 0 0 260957.9305 0 0 26182.95811 0 29398.88005 287990.475 107647.4487 232158.087 271085.9862 509479.1081 616541.28 189000.685 184876.9044 410826.154 411959.5944 465355.4543 527129.1842 579254.5337 594522.1723 490678.3809 401786.9055 409006.1339 371800.5233 453936.8415 454826.2603 500982.6079 439752.8555 315445.0563 386099.4514 536883.9016 421710.0091 456318.6645 407473.7766 478887.8965 537894.4092 482950.2107 445106.5788 456176.6771 469091.382 492593.6739 367963.176 385594.8123 31162.96567 0 0 135483.7363 280.9197_197.6 - - - - - 280.9197 197.6 4 280.9725_212.7 1196909.27 1243672.796 1010544.006 1274247.709 1016933.808 1924979.379 1754449.063 2129263.406 2747810.485 1617509.643 1919775.214 2348033.331 1500100.451 1489110.634 2069914.7 1859441.857 2440035.394 1332259.888 1056211.949 3024113.086 1867703.751 3086485.526 712837.2964 1876383.72 2748374.081 3940995.478 3529498.516 3686795.368 4116095.987 5300264.046 3091679.552 3751439.487 2524476.927 2790451.116 3877665.819 2834700.23 3027203.021 3313215.568 4327385.895 4668883.685 5418373.409 5814297.24 5538601.772 3180000.65 5284785.742 5268129.553 1830034.69 2245012.824 1358720.255 419355.4375 687612.9346 691088.18 505963.4204 810060.2083 2805452.561 3050820.68 0 3313524.85 2471892.037 3551860.741 1987828.52 3215912.732 3515221.158 3318636.931 3507897.997 2567469.945 3092754.061 2048112.979 3539496.847 3661749.012 2604140.237 4207722.049 3013177.845 3203407.759 4212258.271 4354234.202 2907934.549 3946866.448 4154452.039 2636407.306 4392474.139 4453775.704 1978801.563 4686030.897 4215601.673 2798161.958 3117906.701 4110960.097 4130582.268 1824222.297 4648499.816 4272192.919 4254090.287 4531640.043 1035518.688 1257556.183 823401.9551 482444.956 0 922104.3923 515333.6879 984254.335 3127709.931 4162218.101 4017806.181 4434234.484 2737554.137 1986591.601 4971148.387 3949269.817 2345384.57 2287185.572 3923649.938 2412348.136 3822920.026 3503458.738 4074939.196 2556050.578 3848578.928 4249014.278 2277935.386 2734677.686 4109563.241 2500910.138 3010039.758 4152028.796 4480119.919 3683167.084 4491158.413 3035955.44 4445097.295 1770187.786 4547959.653 2997505.548 4429024.69 2463212.761 3953589.954 2775418.847 3168954.053 1821010.016 4139759.877 3833238.926 1227392.51 1218968.387 821632.0641 594723.3028 814248.9522 799247.4827 468190.4752 995956.0462 2247121.822 2916574.979 3039031.234 2327281.932 3271649.407 2259666.028 4592518.625 4897300.101 2287423.282 2490872.855 3989758.019 3640493.454 1738806.955 1814925.736 1507592.9 2414700.756 986706.038 2572856.624 2463574.226 3804936.336 3485405.86 4833542.302 3954438.183 4811644.614 5074791.678 3389082.466 5253163.23 2523074.486 2588765.065 4796271.387 4841346.171 5011497.25 5006512.688 3364259.062 5012444.323 4522870.082 4074941.098 1968130.705 1763934.905 1301511.99 2141177.678 280.9725_212.7 C06637 1-Chloro-22-bis(4-chlorophenyl)ethylene;DDMU M-H Unique NA 280.9725 212.7 3 280.9876_129.9 1650875.813 456491.9565 2852023.668 3012158.417 0 0 816904.9454 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 496606.4951 0 0 0 3725319.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3164650.746 2782392.793 476415.4109 800329.32 3744290.638 5394887.479 743251.2903 1561206.637 1572091.935 1319778.635 0 1038842.404 1252602.94 1309090.433 926569.2606 1309078.427 0 0 0 837095.7141 973990.8406 0 0 0 792695.6047 0 727681.9627 687828.0659 0 0 0 0 903569.8168 0 0 0 0 0 0 0 0 984484.6979 636351.2623 0 881038.601 0 0 0 3946584.594 2567006.157 423826.5771 853133.5562 4073069.246 4423619.182 0 444335.9937 0 718426.6477 0 0 0 0 0 0 0 1072120.589 0 0 1552038.518 1207125.259 1909053.249 0 0 0 929967.2071 0 0 0 0 0 1016393.019 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2066303.399 1407367.16 1132261.55 571377.74 2650604.337 3726789.322 0 805516.5165 0 597173.2709 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1088261.289 668369.1569 0 0 0 821547.3181 0 0 0 0 0 0 0 1158753.545 0 0 0 0 0 0 2833349.237 3587857.875 810667.3715 1014703.728 280.9876_129.9 - - - - - 280.9876 129.9 4 280.9876_24.2 1376522.715 697442.2994 5179130.424 5733220.82 32439886.01 33068578.83 730278.9628 727174.394 0 0 0 0 0 0 879272.6915 0 883873.6387 746163.0153 815850.0778 811644.6361 754210.5097 1116846.152 769456.0043 686242.2601 0 0 838585.989 723844.1195 769524.2017 713141.1879 791239.7287 632876.1894 0 713896.7123 728232.4453 1233562.872 713432.6129 956077.662 630251.778 578933.0177 589414.8033 0 0 0 0 0 9930382.747 2054248.103 773489.9612 3144158.287 2574587.438 20297096.82 2560505.292 2244299.711 2247866.884 1713780.021 1981856.056 1894786.319 2044442.04 2013147.848 1772732.252 1659878.337 0 2142085.534 1815423.163 1746005.145 1559319.683 1737372.43 1776075.689 1556364.933 1978200.708 1636901.351 1657904.905 1509540.012 1539344.233 2142473.022 2000791.405 1689214.692 1579784.592 1736481.087 1685282.224 1589868.889 0 2185499.837 0 2203999.112 2123860.38 2580260.605 2689367.998 1966560.458 1932144.765 0 0 0 17249086.19 18215863.9 2370661.738 665664.2767 13984606.06 10244427.08 718134.8036 675745.8775 40318555.62 998725.198 2470799.233 855472.7998 854484.3555 957600.538 0 2226218.681 0 777377.7339 0 0 902951.9817 983811.2397 675256.6341 0 2048770.69 0 796877.1046 635541.6191 993853.0106 0 813650.7854 0 944810.5068 800344.2937 0 0 0 978227.7575 913750.188 837636.9895 0 826983.8302 696345.8799 751348.9219 0 1097070.759 0 0 5157811.716 7999899.758 821075.7347 0 6528189.082 6681471.506 0 0 15304798.29 0 0 0 5505248.431 0 6427325.524 12731493.73 0 0 15694468.87 0 23578743.66 0 0 0 0 0 0 0 0 0 0 11335138.95 0 0 0 0 0 0 0 0 0 0 0 0 0 5996304.485 6622689.41 0 0 280.9876_24.2 - - - - - 280.9876 24.2 4 281.0071_27.1 8555771.48 3017661.374 3839032.535 3405914.522 11458497.06 10288955.31 7206403.041 7483119.246 6840108.199 7986506.571 7611471.3 5439347.173 7003734.829 9084998.188 7429570.653 8732177.714 8051972.899 8123690.777 7364178.37 7306874.445 9335961.397 10100747.41 11431380.55 8927281.562 11977800.94 12328257.94 7626936.906 8294433.16 10061256.88 7194388.245 9127098.003 9430223.944 8383400.752 8462750.704 9521257.153 5402686.069 8751600.445 8804574.681 8839628.12 8859331.024 9677617.936 11079043.71 9460258.933 8632354.38 10325708.81 9921080.153 3384027.594 2846649.824 2650134.766 3094141.514 10292082.14 9701965.704 11794999.93 9691208.866 6805452.419 6712420.47 7325081.417 5682192.896 7200284.464 5800661.274 6060335.848 6998686.462 7753575.138 7781271.802 7393529.427 6942854.757 5937689.939 8527427.7 5713364.23 6971141.047 7661330.572 8619029.259 11818980.9 10854612.72 7302044.337 7912127.994 7995897.795 6440850.246 6953130.754 6403160.266 7160028.922 8855714.474 7477711.723 7635202.605 8312999.867 5831914.703 6895906.268 7424814.804 10895592.15 12123816.48 9943373.995 9516190.554 14471300.74 15006415.71 8966641.054 8362701.562 3509353.681 4338262.064 4457217.603 4740946.112 10468080.76 9597927.213 5757151.01 6286551.156 6462874.924 7799898.457 7733779.695 8849575.59 8099354.43 4504875.286 6288183.381 6951431.061 7453634.744 7169152.226 7178757.75 8981052.037 8238081.136 7899053.206 8164652.535 6857073.352 11887744.58 10433724.58 9857381.713 8726717.386 7690094.018 7752787.093 8397956.421 10110171.66 7105620.991 6435058.087 10478600.51 9411435.108 8899850.758 10126727.52 11554475.39 8245338.127 10812447.33 11370526.37 9718504.542 13663946.82 12080243.5 12712567.43 4567577.786 3967882.212 4211743.556 4044685.149 2854813.615 3198143.586 9859682.167 9440918.065 8203906.226 7597098.499 7502854.413 8733548.711 9457009.089 9146838.43 7670496.215 7110501.231 6591931.347 6802064.821 8942158.225 10497527.76 6804601.995 6759018.178 5215675.966 10057647.36 9407174.678 9621324.202 9759258.641 10651320.39 9830898.995 8697374.58 9169931.792 7661541.063 9391901.416 9552403.064 11837162.46 8336033.584 10953891.37 10645339.54 7955039.762 10901434.61 9674010.223 9309625.018 9736860.919 10784608.2 11002762.93 2953938.309 3109119.653 3958684.881 7247238.986 281.0071_27.1 C10394;C14281 Pseudopurpurin;5-Nitrofurfural;5-Nitro-2-furfural;5-Nitro-2-furaldehyde M-H2O-H;2M-H Multiple NA;NA 281.0071 27.1 4;4 281.035_27.4 4052961.574 2662395.419 1613139.03 1673376.498 2917839.573 3548508.989 2243423.811 3034816.673 4977217.016 5126804.121 3513672.282 4259768.925 6270515.232 3020175.764 2875676.745 5273377.546 4567463.535 2479070.26 2591969.56 4278235.638 3758953.015 4748957.252 4545239.728 4963882.307 4085286.822 4009690.176 5372464.884 4447034.641 4961584.77 4241816.475 5368922.774 3362147.838 5426971.438 5315480.518 4517887.459 7442584.826 5128815.484 4882811.17 3218622.448 3602346.505 4774605.228 5467635.749 3289355.2 3266460.23 3344278.973 3631552.529 1700095.856 1951708.893 4411756.986 3561022.193 3987867.335 4196096.771 2538304.461 3059105.329 3899832.924 1336875.384 4733506.768 3852715.218 3774424.485 4633343.72 3788948.354 4755646.391 5287275.441 4780826.732 4383577.109 3550819.484 1973709.977 4940376.23 4643816.633 5673276.827 4251714.847 3390389.848 2238243.271 1323560.851 4654630.329 3368486.719 2667851.289 3938306.994 3515436.961 4121027.683 4231709.468 3659252.728 4637023.342 5272458.456 4048816.807 10978838.69 3976911.688 3447209.884 2900522.351 4761691.748 2195204.436 4460394.624 2850202.226 3898164.558 3535798.661 3609187.269 3110073.839 3733391.65 3282132.358 3616510.948 2830250.068 3044001.818 3046831.978 2770227.775 6376848.212 2300562.995 5119257.642 967431.8452 3382435.453 5550089.109 7506795.988 3452164.962 3784166.01 3165841.69 4283077.634 3243296.452 3877809.469 3894742.651 4387273.913 4462214.459 0 2921577.468 5519330.698 5208687.528 7645820.538 4741323.989 4321150.163 3885223.963 5185216.938 5342373.997 3961465.694 4741665.12 6034474.353 2913560.718 4110357.84 3550442.757 3215641.921 4364787.082 4139969.519 4084597.491 3734275.404 3360569.398 2995963.168 2773277.207 3334400.507 4515686.081 3423823.113 3986151.224 0 2258187.173 2339201.43 3020771.933 2795319.213 3497959.616 4013256.132 4243863.351 4597220.93 5453375.603 4776725.816 6077745.701 3996872.76 4787152.913 4138822.747 3708637.737 3989551.138 4141805.705 2933718.652 2102515.822 1793965.274 5168638.908 4719193.615 5273478.264 2877973.173 4797735.464 4585256.562 3948695.542 2780007.152 4195784.949 5241040.306 3923763.382 6725718.764 5697962.073 4852140.902 4415117.905 5394056.278 2967765.585 3440260.713 3185860.128 3551296.958 4340323.031 5152669.68 281.035_27.4 C07771;C11736;C12739 Tazobactam;5-Fluorodeoxyuridine;Floxuridine;5-Deoxy-5-fluorouridine;Doxifluridine M-H2O-H;M+Cl;M+Cl Multiple InChIKey=LPQZKKCYTLCDGQ-WEDXCCLWSA-N;InChIKey=ODKNJVUHOIMIIZ-RRKCRQDMSA-N;InChIKey=ZWAOHEXOSAUJHY-FIVUIVLSNA-N 281.035 27.4 4;4;4 281.0432_19.3 0 0 0 0 364712.4121 226269.2181 0 0 162403.3654 79893.83738 195827.1521 380215.9517 136649.5007 68824.15521 92418.73656 79975.68509 26124.73521 0 0 0 89513.14301 172850.829 0 61309.1277 444048.3613 307844.0981 34646.13747 1344403.487 0 133845.5567 10069.38365 67224.16458 368260.9061 0 0 354220.9443 322449.9532 72542.94532 0 51489.60322 0 102383.4747 58968.1073 0 233513.1801 282093.7538 0 0 0 0 0 0 0 0 0 0 0 0 259821.7586 0 0 0 62419.33511 0 0 0 0 0 0 0 0 35423.21624 0 0 30189.8904 0 1794973.142 0 0 34790.30781 0 0 0 99311.25727 0 225226.2314 0 430793.3644 0 36669.44432 0 27963.70304 36790.44407 0 0 0 0 0 0 0 0 0 0 0 212889.0859 0 0 79271.23295 0 0 101042.7854 0 128257.3385 0 82231.66684 0 79349.15096 153817.868 86079.82555 0 0 0 0 0 297531.2824 97579.983 0 1585893.197 116814.1107 145420.7389 104924.4533 94484.52125 98991.15468 0 124337.4772 0 0 136143.5416 0 0 103896.2959 202953.0536 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116013.1868 247420.9754 174246.3325 110655.2048 21723.85537 0 179348.1196 0 0 0 79375.39541 92961.41503 0 0 177779.707 67975.92464 457839.1708 109547.7508 0 59825.75487 71453.06124 43085.60609 81067.33913 0 0 285630.0634 35643.45708 0 0 0 0 0 281.0432_19.3 C08722;C10522 45-Methylenedioxy-6-hydroxyaurone;Pseudobaptigenin M-H;M-H Multiple NA;InChIKey=KNJNBKINYHZUGC-UHFFFAOYSA-N 281.0432 19.3 3;3 281.0505_21.1 0 0 0 0 207960.2271 841924.7042 0 41179.48556 5513061.982 438259.3035 372997.4558 0 133524.2607 215422.9965 206563.4118 36020.79293 271424.4688 0 84312.42154 4583.051722 266935.1531 92587.21514 208385.036 142999.5468 101624.3257 531823.3679 5403136.716 606140.0787 86689.59723 93713.35565 229454.8493 241912.7787 633107.3011 770953.416 96153.18753 4148847.596 281946.322 0 243783.6924 0 0 128627.8886 53841.46528 123033.1089 988465.8269 1266348.099 0 0 0 0 0 0 0 0 498107.7775 234117.5179 288466.1037 0 345726.1565 226996.8508 0 276152.2124 229902.751 0 237325.6658 0 0 310094.0043 7027773.262 0 0 0 0 0 352855.1739 236214.4226 0 0 231590.1641 0 414320.661 0 219782.8569 0 0 0 0 0 0 0 557054.5886 390732.5712 0 0 0 0 0 0 0 0 335352.6654 0 0 1986406.363 0 0 0 0 159963.6165 6659868.445 0 0 0 170504.8135 0 0 249825.9398 144357.4592 309451.183 431264.468 0 0 186388.9378 0 167658.4312 0 0 1812217.214 737264.7732 0 649699.4317 0 0 0 374297.1626 0 0 237974.114 149101.2386 0 0 0 0 0 0 0 0 0 0 0 60173.05396 81504.45614 626936.8004 156590.7629 208034.8045 103565.7384 119980.4107 0 0 0 193687.7019 339074.5571 0 161008.4023 294146.2422 0 402841.1529 0 0 106911.234 441437.4825 0 0 0 253954.5185 769623.6927 1074633.031 0 0 106928.4002 193755.5188 486325.531 0 6399651.564 0 53843.61194 566720.4226 0 0 154805.4813 0 281.0505_21.1 C11631 9-Riburonosylhypoxanthine M-H Unique NA 281.0505 21.1 3 281.1064_176.7 192587.7952 0 0 0 0 142095.438 0 59517.18166 0 68407.23485 88835.5486 0 79863.81548 62710.19961 91807.28065 90359.4069 86326.80831 72588.32975 174458.3266 83474.95681 88542.16767 67162.31069 95807.51287 0 38905.78267 60506.23099 88131.82333 94367.83489 65109.75552 0 80328.05746 100968.0722 267969.0508 81938.31866 81088.45858 90821.70411 101354.8016 126180.7731 95968.65012 152674.6541 89578.7247 79504.86837 63068.03543 132217.0301 210626.5547 0 0 0 0 0 0 353040.2018 120213.9985 117229.7109 96688.46777 0 80896.78899 88748.9641 84840.0595 0 0 0 0 0 83163.19892 84752.29593 99103.76038 0 78736.30437 73508.55365 81642.72497 89135.25432 86015.89559 95149.72334 87340.61437 86789.45479 111261.1356 78799.05478 80954.64552 0 68213.91992 82531.77972 87372.37021 87064.81707 84279.65594 89850.41322 74069.50098 92215.35325 102714.4646 89596.36651 92925.29202 84930.21564 89110.24115 87949.63047 0 492144.9172 0 0 0 0 156198.6467 113322.77 16008.85773 94791.61698 98394.1923 120821.1351 73665.11992 186471.8495 159192.6039 106954.4692 64341.69301 0 55583.6945 93109.9925 35880.87245 0 52846.89426 82016.97679 0 44283.84374 73410.73657 123621.7292 99987.05997 45548.62821 125320.3919 88109.4975 46819.35622 85369.92361 69659.17661 114952.8838 108249.3676 144490.6731 113120.6897 163710.4838 151109.3948 143309.8906 131170.02 181950.7997 199160.5065 128246.5928 91122.47404 55380.42557 0 0 0 0 0 0 79028.30499 142946.5446 153236.8613 101095.8001 0 98093.34832 58723.74307 55835.50357 165643.959 122545.9883 69205.3478 74010.67203 104600.6458 118268.2828 83638.13704 0 105676.9039 138123.0025 112992.0957 64445.56834 43218.19918 107542.1377 134192.138 77238.74563 149048.1433 147962.7762 100419.6354 156792.8573 86496.24692 105527.6572 282326.5226 51184.33088 85624.58997 60981.36259 51112.15993 109797.6551 57111.45799 0 46670.14287 223340.4319 171588.6034 296161.2739 213089.7041 281.1064_176.7 C15084;C20287 23-Diphenyl-3-(2-pyridinyl)acrylonitrile;2-Acetoxyamino-1-methyl-6-phenylimidazo45-bpyridine;N-Acetoxy-PhIP M-H;M-H Multiple NA;NA 281.1064 176.7 3;3 281.1228_31.3 2079571.537 2680681.53 0 2388861.259 0 162618.3881 0 0 806755.7151 224910.5462 0 342064.2086 627988.6953 245086.7908 0 0 1611709.398 746757.6624 0 0 204489.6307 0 1355806.289 0 354430.3211 0 0 420855.5404 0 0 0 224526.8641 1510835.602 0 0 184018.2676 369641.1187 160695.9135 0 1655872.084 1004133.422 393752.1373 0 0 1217246.441 161075.5318 0 1316436.547 2244591.581 2261530.147 2836268.997 2205873.027 0 865079.9284 0 60221.55045 115091.7502 0 103557.0725 252957.0005 0 0 0 957048.6266 0 427382.491 0 0 193725.647 242845.4361 0 0 0 0 0 0 0 1730073.452 0 490728.2487 813025.542 220211.0483 0 406527.5687 0 1888043.621 180206.2618 0 0 160055.4363 83416.57602 0 193299.8607 629512.9756 2286179.464 2617907.37 0 1565056.365 1311739.153 1560183.198 1089389.709 0 0 1231685.107 766551.5399 0 196333.4899 0 785649.5245 1706866.119 343913.4668 0 0 173328.9212 0 0 0 0 74758.89739 70767.10338 0 0 0 0 1316642.814 1168603.331 0 1202683.786 3162208.728 3014674.928 0 833600.7147 1008563.2 228476.9459 55690.18735 0 52090.46322 0 0 288871.9109 65050.02772 0 971834.443 1529763.455 1569911.758 1735773.35 1283437.005 1121516.327 0 0 0 0 0 0 0 0 0 0 806993.1969 489884.6506 0 1702529.185 123178.0609 0 870263.7883 85443.51969 0 0 1852327.749 0 0 0 0 84022.21556 449619.9323 281236.0676 1157844.306 0 118728.7146 1542850.764 764873.4298 0 2132154.326 0 176163.6465 0 0 1165908.724 0 1984155.927 3020960.878 281.1228_31.3 - - - - - 281.1228 31.3 4 281.1609_258.6 91637909.05 75249909.12 70034055.68 59990059.03 375421.4004 473513.4411 789713.9607 20280.40472 1350018.881 0 148638.4894 243400.5272 321071.073 0 0 0 272575.8933 355372.1423 0 380574.7462 319001.3614 34554.49103 0 2836161.484 492400.365 506958.3926 195466.5207 153671.3347 0 589447.62 256291.4064 306110.2139 483377.0449 255544.7858 359225.209 51102.7911 992080.0711 154166.7558 0 278371.7301 368798.6988 154058.0637 0 2851070.01 544625.1587 564901.1941 100785460.5 91565880.57 75049915.71 55404642.53 102477687.1 91350889.21 1679677.831 1784885.407 2181690.084 1140580.601 1483565.097 1335272.475 1052654.103 974663.0342 988060.2012 2947243.885 4548662.496 1523746.006 1379414.466 895333.9508 3826312.526 4157020.352 1094785.479 988086.6815 1078791.724 1053860.473 1903686.103 1916238.925 1241587.257 1334888.888 1545393.694 1380001.951 956444.1734 863806.8213 990255.0441 1403759.745 1411342.583 962573.9967 789064.1349 1069959.014 1002223.785 2988633.432 1080731.978 1003346.552 1080795.909 958262.9953 1866481.965 1813977.1 105138831.6 98065464.91 59341554.85 62131548 95479734.6 95206824.43 1268166.188 1349891.928 982048.2058 1568852.466 1139799.211 839734.3995 2088210.331 743816.0374 797547.8297 1150874.634 938633.4996 804328.0637 982395.1092 995184.0871 1454179.128 2027098.623 1084371.949 1036887.294 1341095.627 1036272.404 1466768.76 1398587.457 974701.1712 1330328.06 2242042.644 900858.0278 1092602.272 2450478.939 2754182.536 1330776.486 980450.5598 1737899.202 892833.2165 820653.0718 1536019.544 2142852.128 835480.3123 1850512.493 1245725.57 1139384.489 1384537.872 1325013.123 106920178.8 95336432.69 66873590.45 53893371.34 69869678.86 72015702.97 0 0 0 0 5739591.87 0 0 0 0 273767.9064 1552536.997 0 0 0 0 987475.1466 0 0 0 0 0 0 0 0 0 0 0 0 0 3296248.148 0 0 0 0 0 929055.9417 45920.31137 0 0 89725520.41 92351940.57 65769062.92 105654953.1 281.1609_258.6 - - - - - 281.1609 258.6 4 281.1739_202.8 67055932.39 53905400.87 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 0 0 74503841.92 66892422.16 0 27664507.05 0 0 0 0 961079.7009 97698.20543 0 94284.20792 264319.4999 0 0 1734958.074 458664.2979 0 0 74683.24899 65790.41674 38591.73057 0 0 381272.8878 49364.46439 0 0 0 22996.78543 7324.089553 25473.33128 103700.1915 0 0 0 115051.6129 0 0 130046.9518 0 114037.5212 0 0 0 0 0 0 0 0 58944714.62 82873351.87 0 0 1631445.495 1914382.861 2384020.372 2305974.267 3129062.923 2439561.77 3880173.857 3217164.002 3827015.348 1738876.793 2622284.497 1547711.428 1860471.066 2880018.598 2314388.845 3179191.018 2075201.999 1627623.482 1220783.958 2204554.693 1236308.353 1498751.575 3024496.381 3757992.494 3739919.012 2009991.984 3058130.952 2953818.023 4006592.186 3540478.286 1766735.447 2434619.001 3123437.016 3735223.381 2021143.432 1898662.05 1388324.398 2129515.259 4719739.848 1822577.943 1261585.544 0 0 0 0 0 0 0 0 0 5023642.478 2516100.607 21178997.4 2324934.263 3475168.867 4351633.882 4281296.829 3927263.852 6803031.741 3100496.464 3653929.256 3952256.355 2415156.178 3650059.855 6842221.995 2863109.301 3515442.68 0 2559064.471 4354845.297 2427361.91 3634447.196 3041464.533 2432973.642 0 4078663.614 2666836.101 5334947.148 2996690.028 2581798.776 2576361.355 2938631.73 2664565.34 2688786.789 2501133.372 0 0 0 0 0 0 281.1739_202.8 C16508 12-trans-Hydroxy juvenile hormone III M-H Unique NA 281.1739 202.8 3 281.238_237.2 119633070.4 122630409 127265601.5 129179086.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364731.9481 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1248935.592 0 0 126089828.3 124346000.4 111803706.6 85006777.87 146752164.6 148918189.7 1365589.132 1375206.959 1268405.374 1265721.947 1340976.521 955198.0846 998253.408 1038689.668 1310367.269 1336184.073 2299370.777 952842.4616 1018088.913 0 1371641.53 1542205.094 1042149.571 1174091.771 1144083.118 1002951.182 1354926.15 1354397.398 920725.9101 963781.6077 1009254.298 1058094.088 871102.1596 864300.7896 880833.3706 1090837.995 1023531.356 987909.2484 825809.088 862423.9624 925578.9798 1293034.076 912077.2752 1006052.971 930907.6645 957114.7645 1329601.426 1355423.843 143876566.1 143400565.6 81838296.66 99504477.38 137674650.4 136539760.9 1109114.497 993874.7355 995855.4645 1033190.591 724010.7308 1227780.84 966848.7294 855608.1024 860747.4123 724399.1618 1070213.985 630252.6384 747331.8408 809743.193 908445.4828 935421.253 598443.2347 701427.9089 720910.0109 709480.0027 1135830.566 1056511.701 826737.2734 822354.6414 1503846.957 655056.6039 990687.4484 1057093.899 1367901.491 843880.7158 742337.4076 949891.8774 778348.9081 765191.1445 770472.6398 956744.5896 967031.7316 982863.6587 762896.4413 744716.8839 1057749.208 1059051.752 143611852.3 138520825.8 103205061.3 84958288.19 109800200.2 109392700.4 0 0 0 0 1760095.759 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 138040952.2 134411394.2 98761357.71 124129656.6 281.238_237.2 - - - - - 281.238 237.2 4 281.2469_259.6 11064215250 8464965684 9347565351 9336864015 36461307 26338223.22 39291113.95 0 129401636.7 0 0 0 22251047.15 0 0 0 14239057.94 21068078.18 0 23731825.61 15182938.37 0 0 279981919.6 26067447.93 29884855.89 0 0 0 46540111.68 0 23253171.77 51147816.9 13301333.64 15482747.61 0 60272860.25 0 0 0 28691061.5 4235254.147 0 336485293.3 28312405.57 63810350.56 11067949713 10556088951 8090705636 5971925760 11270219885 11486796411 208645754.8 236295455.2 184635501.3 131144790 198748591.3 133587067.1 132167921.6 138915602.7 132395821.6 287997965.8 584477006.7 221348857.6 174816721.5 133314388.5 350953795.7 444173648.6 145636750.7 139917036.3 136265922 129432484 285699655.9 252174215.5 136666611.2 167226642.3 221158938.7 199393663.3 129966349 126888754.3 138030178.2 149930778.9 206449774.6 131570796.1 122013223.9 138567002.9 132526772.5 410373298.1 150349226.8 130040579.5 133893089.6 142767317.2 255858235.9 248854719.3 12403523443 12774878918 6382234353 7339196024 11049335143 11299070717 186330032.6 153020510.8 121599954.8 213674032.8 130681554.4 121702436 293699562.7 109818952.2 100345009.4 140123873 114964363.7 103675721.5 104553170.4 102595033.4 188111575.6 186379221.7 122159975.3 128511784.7 114887371.8 122137548.6 171259892.2 168188584.8 113758885.5 162607056.8 338572569.3 103264559.3 114068299.5 273873400.7 404911069.8 161982017.3 114071122.7 223684483.4 115961826.6 125132218.6 210671342.3 327247358.8 113365909.3 256457424.2 168158569.4 154847860.4 155097736.7 154783543 11868740379 11721101714 7942333542 6240336050 9070178066 9031265100 0 9519842.948 0 0 648548750.9 0 0 0 19242806.22 47920438.07 271964864.6 0 0 0 0 104622391.2 0 17900271.81 4626317.151 28382629.88 31912730.11 0 0 12463255.19 0 10291401.99 14037484.7 0 0 480354850.2 0 0 28631503.34 0 0 162409970.2 37011912.66 10069682.39 9510569.409 10422260182 10436143426 7344463139 12507585592 281.2469_259.6 C00712;C00712;C00712;C00712;C00712 (11E)-Octadecenoic acid;Vaccenic acid;trans-11-Octadecenoic acid;(9Z)-Octadecenoic acid;(Z)-Octadec-9-enoic acid;Oleate;Oleic 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;(6Z)-Octadecenoic acid;Petroselinic acid;cis-6-Octadecenoic acid;omega-Cycloheptylundecanoic 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 281.2469 259.6 1;1;1;1;1 281.3033_258.3 4703533.419 0 3876509.872 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 0 5590799.825 0 3930993.857 2484844.846 5726640.078 3716265.595 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 3397584.224 0 2929960.509 2063409.652 3408711.097 6251520.197 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 2764279.975 2996967.561 1971897.038 1832925.94 2767301.912 3000459.114 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261092.6642 4563635.789 4385002.378 5793253.525 5762707.899 281.3033_258.3 - - - - - 281.3033 258.3 4 281.3332_258.3 96218830.93 75966645.89 80087561.91 76606295.11 111020.256 194430.6123 264029.3308 0 1063418.49 0 0 0 44642.14682 0 0 0 0 108903.537 0 127420.1157 48555.14333 0 0 2413935.38 211918.4332 215212.3166 0 0 0 319726.4117 0 25220.12845 138656.5405 17048.47282 48415.76323 0 360122.2134 0 0 0 66967.91709 0 0 2720127.157 263423.492 256516.6111 88939411.51 83989431.9 69069324.9 50447971.57 99767680.32 99585882.19 1806578.918 1835248.4 1510129.616 1061308.443 1638500.076 1135671.207 1140505.861 1069923.232 1128326.137 2401993.216 4674437.283 1520704.95 1353081.006 928131.5954 2663621.177 3685625.834 995617.3774 1086892.008 1132054.262 1034284.432 1976047.705 1975759.389 1212484.087 1351447.218 1635071.949 1541821.322 1001174.139 1083655.714 1108193.052 1287722.351 1506104.884 1151899.031 859887.9018 1273203.314 1100142.457 3089172.47 1157729.033 1131260.547 1182408.832 1161130.024 1963753.031 1916791.161 100330338.2 102779229.8 51433585.92 61187466.34 97436278.81 90639557.62 1336559.462 1360552.809 955411.4464 1581632.807 1130288.705 903509.5053 2191332.483 718898.6104 774375.695 1167351.609 769614.6543 765032.8178 832190.0951 884730.9563 1408775.319 1490284.25 851709.2977 954403.4764 834192.8395 1065890.15 1480148.362 1462880.917 974959.1684 1383921.707 2361578.955 866998.687 812767.518 2548145.346 2817381.876 1290300.961 836013.4002 1795061.087 893814.1791 824428.9816 1582297.692 2219236.822 901771.5233 2065826.599 1254341.377 1076526.191 1398232.497 1376726.3 99668966.8 98512547.27 67033012.05 52647372.79 74483344.36 74130300.16 0 0 0 0 5181361.725 0 0 0 144400.0491 408240.6862 1775437.242 0 0 0 0 729822.0392 0 36449.123 0 52880.0697 61500.30402 0 0 120543.4671 0 0 0 0 0 3669266.034 0 0 0 0 0 1168598.153 235398.9836 0 0 87802017.93 89239410.66 61171627.98 105021620 281.3332_258.3 - - - - - 281.3332 258.3 4 281.4188_257.8 1890869.87 1242994.051 1284403.244 1251973.362 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 1767711.979 1819738.937 1054066.723 1139444.953 1690655.627 1667040.039 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 1119191.671 833693.9817 1431996.639 1620128.72 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 1681227.544 1688118.994 906243.9023 1132066.627 1598018.783 1640130.112 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 0 0 0 0 0 1812806.832 1758045.074 1167562.694 2190266.838 281.4188_257.8 - - - - - 281.4188 257.8 4 281.9721_18.9 740538.9215 2345547.449 229030.2371 1303393.216 0 0 61987.52041 0 0 0 0 0 0 0 0 20889.16235 0 27427.88363 0 9682.101578 45581.48966 24783.6758 0 20485.36746 0 0 14619.18103 0 7479.562034 41361.50673 37077.46135 20658.29579 190782.8595 69925.94578 29524.29708 33372.79838 69491.2881 27482.75977 38063.9425 32214.3559 25223.73245 33904.1541 28778.51347 24978.52235 0 0 379605.5198 355838.6733 859535.6873 2163179.988 742428.1093 1650100.081 85985.11602 95603.6897 69896.65797 76250.00918 88742.91456 96545.13082 83003.88579 68023.41035 78927.06034 103054.4713 139118.273 67363.66749 67409.0879 72252.55474 72359.45327 272617.3314 72143.82104 112406.0281 111750.8731 169621.9748 77813.57222 79471.64641 104782.7407 119960.9554 66067.12138 58465.85601 64524.66278 77871.8388 88347.89467 110754.8358 128308.2166 101749.2081 74320.33015 78349.90004 112180.3024 67882.10242 67899.07772 150893.1689 85919.96756 94545.25662 80354.36216 107820.8611 632641.714 404426.2001 942812.614 1557803.789 95451.24802 1115592.23 100157.6263 154820.78 554857.278 108508.3826 223130.8589 127050.3185 135173.4583 101613.8684 107404.2543 113105.9829 118635.4272 104574.7683 142536.4095 114544.6193 114673.5181 89211.91708 86426.44535 122717.4323 108669.3489 104236.4875 145343.2596 116100.8366 127117.5974 101607.5807 117778.4074 116022.2397 115363.2839 125926.6982 200130.2819 294110.0862 242107.9069 176788.2803 437343.067 131914.5192 134748.4066 116476.8438 140325.6378 115070.9037 123555.5889 153832.975 99979.05433 106603.8241 1050585.105 111324.6643 116202.6981 134089.6902 2924008.138 623266.0414 90184.66866 117527.4764 159865.0414 192882.3018 123355.6437 117332.6268 85278.78938 122067.4715 75161.76648 107219.9339 82179.59865 82336.5608 97737.25465 166198.7351 362581.126 115481.5559 135001.1532 110887.4359 139839.9177 110457.6844 261557.0342 170911.9298 116675.5508 93599.94869 194849.2 134166.5476 155535.0509 166343.7898 147694.5205 285121.9252 207286.0153 322914.0827 89219.08077 164229.6719 389848.1589 218382.6986 89676.97727 92190.53677 117807.8433 161960.7568 716898.8393 232622.9549 168858.4318 281.9721_18.9 C11065 Nitrofen M-H Unique InChIKey=XITQUSLLOSKDTB-UHFFFAOYSA-N 281.9721 18.9 3 281.9722_201.6 0 0 0 147767.5364 0 0 200715.5706 0 0 0 0 0 0 0 0 550534.0371 0 318081.9355 0 162361.8237 0 321283.4135 0 327341.9258 0 0 358892.4485 0 301611.6208 552323.5787 276888.1516 399074.564 378676.8896 290144.4903 0 463009.4736 270004.7739 444912.4241 281248.4407 536355.1822 429240.6458 283279.4429 314016.7649 355999.7535 0 0 93274.08755 151925.1919 88545.19187 0 0 0 128693.8814 0 470009.4979 381539.7167 361278.8709 296801.2712 327592.4712 344994.3905 542376.9054 353791.4004 374689.9896 484402.9561 460571.7836 292950.7518 238795.12 0 255657.752 445723.799 325950.5502 367948.342 325478.6275 360537.8597 257817.8627 223937.8821 494983.2787 374915.0319 314910.1493 432983.3658 374033.3692 346112.5698 442631.6872 370374.9502 483693.7766 289457.4132 440671.8199 326403.596 485381.2242 468020.76 387280.5179 488684.6833 209381.9344 383740.1721 49276.50345 277863.1045 160410.9753 64968.6815 176169.541 0 188433.6386 317443.7702 325624.311 532984.4328 282190.0573 338520.1498 531419.6534 359233.6629 375666.1388 182060.5522 402726.5386 340719.2903 83308.82585 354454.1756 418411.6669 428875.8424 254186.7944 418175.2143 364083.562 400392.1419 170864.4215 203615.0769 454991.7416 478533.1891 395797.0353 230871.3198 424094.7177 282444.1947 531619.4264 450873.7978 311391.6307 467575.8035 502830.1714 407622.6147 215148.8568 422787.3507 517557.0444 355484.8078 281026.4614 366092.7544 393223.566 319562.3466 251246.8563 0 251255.3712 81814.33834 182121.1034 0 277224.7147 349732.8092 258673.6667 83562.67363 209456.145 476014.7306 467576.4048 432184.9772 177662.7631 445296.4843 402129.235 299998.4908 328343.5646 329389.5586 377532.8748 227086.7555 387733.0216 231865.9623 528266.379 315084.4899 424898.3609 553895.7125 289110.1085 303876.171 181187.3352 362696.1286 549893.7159 337962.1213 357968.3845 357003.3046 349054.4941 494099.8246 504432.3482 485995.076 517879.9126 227061.3342 362421.4544 193879.3906 347626.8704 193997.8167 315471.2348 459300.8375 375596.5148 281.9722_201.6 C11065 Nitrofen M-H Unique InChIKey=XITQUSLLOSKDTB-UHFFFAOYSA-N 281.9722 201.6 3 281.9907_64.9 611208.218 0 513091.9527 366296.9951 1575624.046 1261894.481 327089.3416 368855.9467 445391.5837 642075.6038 848106.0167 567571.9249 929420.9399 727673.7891 163997.512 614062.7877 227565.6272 388942.1043 720915.7817 588169.7192 542255.2476 276922.3213 238275.7022 430052.463 1587132.162 1642618.003 274175.2492 390923.385 120087.3563 86459.84509 340745.871 383450.0075 225742.7773 499311.8012 392662.0286 381536.0407 530257.2506 353196.893 226641.9168 273795.4248 253379.3523 456547.2613 348847.0848 562464.0035 1458222.991 1425598.79 200391.8033 310813.7132 0 0 1239268.529 857140.7611 347481.955 275167.335 339264.8732 0 651345.98 0 257651.6387 0 0 0 579157.0591 0 483569.2027 0 681249.5418 0 0 0 0 391685.5695 654912.541 0 0 622953.4083 652119.9398 553086.367 415158.7108 304000.8072 516787.4071 0 799295.9309 0 379467.4411 0 503761.8569 809765.8878 0 363687.6064 2096478.828 405019.5593 588780.2373 484047.3795 420801.1278 319384.2996 0 0 326705.8598 313556.2806 187914.4093 733330.6548 504205.2437 239111.6024 0 340911.9502 194254.9723 267051.0942 592819.1342 0 0 461655.9945 407510.0384 437028.5661 235815.4864 0 990838.8439 630929.2916 470464.6576 783894.6887 0 0 338571.6779 463247.4893 0 761698.4822 0 419698.7903 677161.6291 375343.7539 533809.4884 372709.4525 537720.5737 0 562763.8788 407898.0073 0 306963.3011 844754.7243 170898.3476 470033.5811 903878.9917 1830978.142 1059178.182 0 0 1061240.81 1187620.975 0 0 1022019.587 0 0 0 544391.3102 281925.3491 457535.3946 547871.5033 583280.6863 382335.3637 1000501.554 426337.3492 1172054.577 614136.6769 503653.757 653960.5493 579087.1618 0 0 762714.3808 725440.4083 481412.7854 0 819743.6729 486438.5301 170798.5495 507868.4974 0 0 697853.2534 0 476083.6147 266971.0067 651489.5081 451287.1391 260997.7561 306937.5855 607022.7764 938162.7059 0 0 281.9907_64.9 - - - - - 281.9907 64.9 4 282.0633_19.6 0 0 0 0 0 0 0 52188.65221 340095.5231 0 146568.0426 137661.4635 246073.2882 129522.4264 0 79636.17398 0 552701.336 72486.87944 0 100472.2328 0 73539.12978 98430.01894 0 0 0 123395.564 0 74074.08997 155333.2615 93428.07492 130035.5199 444105.3013 64428.4618 122575.4537 247894.6266 0 0 0 0 0 68746.57563 98911.74816 0 0 0 0 0 0 0 0 0 0 72892.69581 0 0 0 65763.31842 99551.85237 0 0 0 0 0 0 0 0 93585.0565 63885.90479 0 0 0 0 137170.5206 0 0 0 0 73829.94092 0 0 219633.2392 587234.5693 0 893550.5935 221683.3679 323137.7245 136921.9139 0 0 0 0 0 0 0 0 0 0 0 0 0 104321.3328 92640.99471 0 0 0 0 0 260455.914 0 0 0 0 0 8575.573531 0 0 0 0 0 0 0 647450.9293 85754.19778 163041.3951 0 0 91860.08506 539409.1493 0 0 68451.08172 0 52211.16525 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262479.8179 0 0 382797.1233 0 0 0 0 0 282611.1787 0 0 0 0 0 99554.49025 0 0 0 0 87304.73444 0 0 159724.1611 0 135542.1533 0 0 91483.77719 475592.3347 0 0 0 0 0 0 0 0 0 0 0 282.0633_19.6 C04452 4-Nitrophenol-alpha-D-galactopyranoside M-H2O-H Unique NA 282.0633 19.6 4 282.0685_52.3 236059.5807 0 0 0 1083900.617 994139.7361 273994.607 352308.3873 344960.8824 71003.46248 359931.6672 436375.6829 388287.2867 362243.8412 345712.4425 343090.387 250209.7398 263929.5486 339061.9274 304354.9552 437286.8125 508385.1285 248381.8774 280464.1143 2026221.528 2320666.939 206766.3991 340116.7913 363825.8935 368138.4111 319635.3779 368765.7263 368391.0425 273390.4356 324840.7538 367230.4486 308328.6008 408277.8108 223080.7346 200089.0861 322310.7857 394452.0284 445948.3903 463172.6373 2266341.203 1849347.401 0 0 0 0 451212.2312 0 414656.7215 440535.7828 331189.9756 0 347069.2636 0 289983.4202 374914.3382 1616287.542 400572.4173 400671.6608 960399.6078 299770.8124 506361.9997 0 0 0 400730.2145 265744.5229 422988.8735 841964.4209 256118.8975 362758.9965 442520.9832 390732.4261 276325.2013 292348.3924 317240.9734 378857.9434 76625.15065 502041.6001 368631.7296 315512.8136 657596.8266 427823.0235 317862.5684 402367.7319 371325.6939 295365.3942 420040.0188 640614.9435 779970.3257 0 2226802.679 0 0 0 2043723.288 370665.0258 266445.5517 267357.7305 156113.2211 417506.1436 226289.9709 296990.1226 426341.9063 442801.8067 490156.6804 0 337805.6176 522859.6552 342905.0119 1970630.082 327361.9037 421904.3135 430382.3344 378418.7557 385757.2869 302034.7861 362217.6205 393261.8977 338693.4717 457958.2349 494595.9508 286458.5459 330453.2464 652108.4781 377378.8718 545991.0429 428564.2676 386942.9097 344168.2223 607174.3383 225151.7394 433751.7343 534514.5748 535516.0843 298490.4995 946339.6294 1950587.73 0 0 0 0 0 0 231541.8846 1323819.045 541145.7007 231321.1474 0 297142.6604 598004.3293 472293.1532 432802.8922 458136.3271 285194.2653 381620.4394 185666.1243 557137.7689 344112.0493 383013.6778 445817.9192 513134.3049 363797.8931 204028.074 287393.168 681690.7362 558502.4226 678399.2635 228248.8239 602381.4903 355748.1304 570351.83 544529.5442 385435.9645 569968.319 322157.9584 399630.9035 549815.8568 479982.4314 1632878.428 580680.4268 2204051.363 2320883.821 0 0 0 0 282.0685_52.3 C13725;C18212 Patent blue;Blue VRS;Jamaicamide A M-2H;M-2H Multiple NA;NA 282.0685 52.3 4;4 282.1635_258.4 27767795.54 21038596.12 12156390.67 19187645.08 763901.1172 817089.5536 769564.7305 0 937613.6185 0 1213019.131 1013156.384 711732.3417 0 0 0 1219644.076 748863.6406 0 1545139.425 1016785.938 1004917.524 1063826.733 1082745.5 772165.7064 713106.9469 0 853618.9968 0 1055592.551 701152.4278 0 725186.1642 1498451.674 703702.238 0 740778.4241 0 0 0 760307.2328 0 0 1127633.385 851952.1619 1099416.188 20697801.91 20944067.2 16052642.89 10677670.02 20808897.14 21252311.86 305457.0038 429116.3755 0 0 369816.3342 0 0 0 0 375360.7188 776047.2328 0 532324.7755 0 439110.6847 644689.2784 0 0 0 0 372141.9096 347109.0283 0 0 240548.6158 654269.1547 0 0 0 0 0 0 0 0 0 474710.893 0 0 0 0 287523.2902 296706.1962 23116027.15 22265020.87 12186439.92 10462701.61 18160442.42 21424332.86 441793.6895 836177.459 0 571595.8437 0 0 451010.7551 0 0 0 0 0 0 0 0 257789.9455 0 0 611310.9724 0 273890.4111 0 0 0 533578.0648 0 0 507943.1369 485526.7037 0 0 303020.8899 0 0 0 354460.8612 0 322501.5931 0 0 439577.0498 585051.5264 19463058.61 22295686.36 14651330.24 10556169.32 11261232.78 13605849.73 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 17119317.68 19439880 10800231.42 20436155.58 282.1635_258.4 C09883;C17091 Lycopodine;alpha-Sanshool M+Cl;M+Cl Multiple NA;InChIKey=SBXYHCVXUCYYJT-JRNWQWJGSA-N 282.1635 258.4 4;4 282.1775_199.5 0 0 0 0 0 0 59585.01532 72438.32916 67238.86127 209744.4428 593051.2612 37633.18839 183494.6756 60754.77827 400666.9972 48962.30308 131769.22 116010.0233 57490.75432 65649.20874 938344.7355 51945.00102 0 336946.0374 0 0 93115.91474 93145.06001 267790.4715 65004.06076 37100.17562 0 0 0 67048.182 71057.13946 0 0 66527.02494 148396.4766 71136.1775 0 149591.0624 24757.39809 0 0 0 0 0 0 0 0 0 0 144364.6223 0 0 0 127943.1502 0 0 0 0 0 640691.8052 23486.44486 0 0 171099.8049 0 69635.50538 0 0 0 0 0 492762.9364 0 0 0 0 0 0 0 0 0 0 0 0 0 352562.0768 0 0 0 0 0 0 0 0 0 0 0 479360.9504 0 70714.08831 123445.7062 182263.2032 118810.7909 168385.8074 0 70979.77278 502895.3372 0 56621.44542 0 125169.4585 0 0 0 327029.9803 0 0 48862.60655 153403.0505 154313.0553 0 96577.83174 65653.2965 182673.0961 101773.5969 0 614488.1409 74304.38053 105996.8433 0 0 0 0 279970.4416 0 0 0 0 0 0 0 0 0 0 0 83433.38567 0 0 0 0 88464.7942 52383.76614 0 222247.3795 0 0 54021.74114 0 0 207664.1364 0 0 0 0 0 0 0 0 0 0 84750.89961 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1775_199.5 - - - - - 282.1775 199.5 4 282.2414_235.7 3906150.287 3704918.302 4086550.907 4725620.345 0 0 0 0 0 933408.2633 0 0 0 0 0 0 0 0 0 0 0 0 887596.8764 1246310.056 0 1777172.715 2406435.614 917149.8238 0 0 0 1347036.495 0 0 0 0 0 0 1103585.369 0 0 0 0 469583.8409 0 0 4489344.026 3949722.772 3789274.33 2252279.082 4400125.537 4298794.188 1123714.242 0 0 0 0 0 0 0 1158173.241 0 0 0 0 0 0 0 0 1532558.465 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4301252.115 4778351.835 2243963.32 2218686.281 3666954.472 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 0 3592223.564 3551318.322 2301679.71 1615235.816 3258766.648 2687517.168 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 3844123.166 0 2221921.833 2601036.877 282.2414_235.7 - - - - - 282.2414 235.7 4 282.2502_260.8 2208339966 1688246934 1844545981 1838995225 3526690.082 5997992.085 7590537.12 1237573.343 24372302.63 0 0 856273.7461 2968823.495 0 0 0 1203073.526 5401087.257 0 2982625.438 2872886.051 0 0 52837243.48 10042682.07 7669799.649 956549.1562 0 0 7980512.781 0 2629043.344 7682580.472 1766878.83 4796305.681 0 11018665.15 0 0 0 3605837.532 1063635.384 0 65355956.01 6006361.229 7442821.18 2145403002 2074910973 1594936019 1191907034 2244891328 2292815220 40373428.58 47303000.22 37586279.18 26536550.89 37643947.6 29002197.05 27352241.58 26454573.51 26952326.81 60128489.35 110763873 35576843.13 33897299.71 25225289.44 70674066.85 91591328.56 25046904.7 26878092.98 30602901.21 24082374.49 54944387.07 53276893.1 28146343.19 33492989.16 37678175.71 41426085.64 24370581.46 25522704.36 26842763.92 29286568.59 34169274.04 28607362.57 23833094.94 26890960.3 27644133.85 75159042.99 28595602.78 27013319.64 26598537.64 30185550.2 45092605.2 52074221.43 2429234164 2495554190 1239243079 1442028149 2238420154 2211362783 31876271.2 32997368.15 23542437.9 43375539.6 29089327.16 22809237.93 57354292.01 19020808.68 19503877.09 28645559.68 22995028.85 21253713.36 21603184.27 22190583.75 32768056.9 40806830.54 22179103.73 23256644.3 22789519.46 25774858.16 37583909.96 31342435.58 27330978.28 31826619.55 59496569.47 24866780.5 21045246.86 59685794.18 74947497.01 31665981.19 21968998.21 47575529.11 26655345.75 23519011.47 35697869.2 49071561.03 24077402.82 45624498.11 30761044.7 29120774.51 34062141.94 35571323.8 2331332050 2290035951 1556694520 1232551434 1798501201 1793965558 0 0 0 0 130122032.8 0 0 0 7242134.801 10510511.71 45794496.97 0 0 0 0 18396667.37 0 4082011.136 0 3310806.757 2154810.296 0 0 3651339.37 0 2057990.549 2376614.505 0 0 94501058.26 0 0 1052305.686 0 0 28018917.35 8801254.957 0 0 2049273938 2056406915 1441222820 2454011946 282.2502_260.8 C00712 (9Z)-Octadecenoic acid;(Z)-Octadec-9-enoic acid;Oleate;Oleic acid M_[-0] Unique InChIKey=ZQPPMHVWECSIRJ-KTKRTIGZSA-N 282.2502 260.8 1 282.3363_258.2 20150891.49 15287606.47 16969016.49 16770806.99 0 581733.4209 548360.9035 0 734902.31 0 1239327.292 0 879738.5786 0 805304.2921 0 544905.5292 540437.0712 0 972753.2603 535565.7495 970747.1232 0 916908.6788 579176.3085 587234.1466 912237.9426 825462.8521 0 653414.9466 577556.8134 707796.4671 535672.1078 758296.616 670370.4864 818908.1357 596753.6352 0 0 482358.6839 762850.8377 956222.8714 0 969347.8207 550152.6313 564504.7915 20158723.92 21507199.26 14908651.94 8800425.085 17126293.56 17398570.19 0 34407.0271 0 0 0 0 0 0 0 88494.28776 344147.087 959185.7217 0 0 97212.49389 236480.8157 0 0 0 0 52706.57922 56191.30851 0 0 0 0 0 0 0 0 0 0 0 0 0 167828.9423 0 0 0 0 48926.36368 33281.59213 18039716.8 18841511.26 8497916.268 11173984.45 17715363.62 17591440.92 0 0 0 1851447.345 0 0 103426.3702 0 0 0 0 0 422647.4785 0 0 268812.612 0 0 0 0 1203758.633 0 0 0 65592.361 0 0 80569.73485 178721.6484 0 0 0 0 0 0 42645.88463 0 355575.2208 0 0 0 0 18291168.12 17931485.54 11874412.98 8874114.18 14280068.33 14290215.25 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 15522694.07 15737859.83 10624970.27 19088099.35 282.3363_258.2 - - - - - 282.3363 258.2 4 282.5103_258.2 1014799.29 989810.6837 1408353.324 1247156.928 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 1482880.214 1452365.45 1065877.65 691574.416 1328414.429 1505378.405 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 2164408.326 0 0 0 0 0 0 0 0 0 1399991.873 1524496.161 604958.8844 788537.3703 1144108.816 1054346.497 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 1239705.568 928010.6072 797537.0574 409449.8796 942217.15 805211.8396 0 0 0 0 1358125.482 0 0 0 0 0 0 2180710.135 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1900408.131 0 0 0 0 0 0 0 0 0 1352423.106 1153059.454 1016209.777 1470404.999 282.5103_258.2 - - - - - 282.5103 258.2 4 282.5146_258 2099095.137 1542221.464 1750068.265 1785598.743 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1171494.673 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1901745.058 1799086.376 1417049.982 830591.5189 1824060.131 1962236.66 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 2095917.181 1906931.072 821759.2019 1141871.68 1452443.764 1471057.548 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 1534119.382 1657659.043 1372278.839 1133112.129 1862022.472 1776346.323 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2022196.659 1793068.769 1318568.614 2161965.493 282.5146_258 - - - - - 282.5146 258 4 282.7763_30.2 29070516.42 26021262.18 27089659.17 25027712.23 15113543.08 13785896.84 25626942.06 27559349.16 17589506.17 24200461.23 24590369.6 20765136.63 23525585.04 22790370.27 24442176.26 26426701.17 24805483.32 24985346.1 27019195.68 18496668.42 22939947.25 24268215.79 23462516.38 24275665.83 15188149.26 18267493.1 23655148.38 23663955.43 25135741.99 18680902.22 23618495.4 23758329.71 18163396.52 22196140.23 25366404.73 13273316.72 12147355.87 21614438.16 25883802.34 23506548.52 23938926.8 22140853.92 21026619.75 18486060.24 14480004.2 14865908.51 21462835.26 20183131.24 33716229.05 44717246.94 33477113.68 36019346.73 22081622.5 21668447.58 20471430.49 24941702 24210926.85 21960277.16 24606577.68 18358915.65 22698220.36 21604542.23 18538309.99 20694990.16 21498068.61 21164343.55 21497347.36 21325140.2 22593906.1 20518998.44 21510031.86 23359058.66 20575684.42 18130448.81 20620247.64 20285435.94 22435453.55 17514909.76 16746552.37 18862505.5 20868252.93 21201696.68 14043150.01 20083849.89 20114886.44 19550488.78 20665857.49 21017698.24 20536435.24 19760777.86 21020566.38 19170896.36 16733009.46 17711510.06 30415500.33 28176441.25 39757656.97 39700214.12 32507895.18 32638931.82 20664714.97 19332074.28 16269058.23 20721921.89 15792494.47 20182773.51 18659600.24 24163844.69 18525539.55 11244533.57 21463120.36 20964290.09 17926166.3 19717246.06 21988728.86 24233925.15 23532758.14 24441131.97 22765939.48 20641142.19 19611894.58 18996740.48 18451323.69 19333250.26 24701516.57 20082098.21 21463085.5 23044186.5 18146307.92 20552350.57 21839208.14 22573032.95 20878383.78 18779936.28 18773990.38 21341002.58 23847634.57 22533260.7 19202138.83 21307109.57 16177783.68 16587823.02 30633528.76 33174934.66 40457059.43 40877998.86 32065891.93 32461914.44 20778000.04 19731391.17 19421525.93 20045714.67 26282090.28 22061264.6 19583562.27 19795374.14 21501614.19 17992042.41 22148028.34 20834471.29 17171042.18 21889404.87 16091587.57 14987359.31 15650092.41 21174339.32 21361811.61 19897281.96 18121138.45 21416503.83 23335024.56 16823605.62 21889701.27 18884067.17 19157786.26 17069533.35 22879399.81 20201799.78 24065683.96 20213611.36 15872875.47 21874151.2 21584645.79 16516147.27 21383880.97 18809434.46 18208563.14 32941251.9 30668714.5 38952592.94 25982802.92 282.7763_30.2 - - - - - 282.7763 30.2 4 282.8224_26.3 14824759.16 5512404.117 8670459.151 8504433.102 22066308.61 17645297.69 19808913.16 19597401.58 17526416.04 24411743.79 20731560.97 17441414.84 18855302.84 22583796.56 16809281.94 22057379.1 14564204.07 16855110.63 20828339.9 15362440.97 16309779.38 24658479.23 13332371.77 22019078.65 19207053.39 18183500.19 15720451.87 16894722.52 21796461.36 20364429.64 22629400.23 19076765.19 16915074.42 21462993.99 25948190.17 16104541.85 17737118.59 20836275.24 19941786.79 18815142.25 27618254.06 21561018.29 20524645.99 22999096.9 20532552.72 22214017.98 8811759.282 8644932.117 8605070.848 5556660.62 8213005.698 8538328.052 14422409.42 12219272.8 18498030.24 18651049.83 23454412.83 20490705.03 20551145.99 16907383.49 17659194.34 19363224.96 26994800.01 19475068.45 20495909.77 17468553.54 20729487.74 16579945.59 18890722.06 19556706.78 20248019.29 25584108.25 15140154.66 12426345.53 21967899.62 25361554.71 18995014.71 17916362.61 16968512.27 17003175.93 22931527.16 22427373.41 20962268.78 23375011.14 22572812.24 19904447.96 22702336.57 21984208.35 21917855.47 24646940.55 19692819.59 20379008.32 17262473.47 17883084.44 7113669.1 7705596.966 5359730.206 4597320.84 7911964.4 8538641.403 14701015.82 12701871.58 21305170.15 18293416.96 18831440.14 22873171.76 22171713.47 27688524.07 26085761.29 16691038.72 20568089.64 15352374.78 24220270.56 20137824.71 17196349.75 18701431.76 21863054.33 22050260.03 21102892.48 19060751.07 14526858.4 12001992.04 19994212.76 18720956.11 17714315.15 18983771.53 18684750.49 21212762.91 23573167.55 15820252.99 23779622.05 17638714.46 20003056.8 19102099.72 25284224.42 20655312.21 21764524.66 21242587.2 23529459.27 23022225.2 16636222.9 15348455.82 7910477.263 8430404.57 5330748.581 7025183.101 10316013.84 10539189.64 15912674.34 13965426.79 22499152.9 16656414.14 14356993.46 16447443.43 19491730.21 20967659.62 21118392.68 17880314.82 15633018.11 20569006.43 33280262.05 24382346.22 25415175.1 21013313.5 20274262.97 19223512.24 15761470.86 14646003.29 14673817.94 19807331.96 16350330.56 18844158.75 14994196.98 17177127.54 22152883.68 25656412.68 20214687.26 14465322.36 27316838.57 19166735.41 20125544.75 21425302.77 21180699.81 21231222.7 24336717.3 17232061.51 17474486.42 9340471.33 8896437.066 7478322.781 18695805.39 282.8224_26.3 C18141 Pentachlorobenzene;12345-Pentachlorobenzene;PCB M+Cl Unique NA 282.8224 26.3 4 282.8517_54.9 0 1421920.283 824552.2989 445169.278 0 6174196.284 234553.5132 0 0 0 270993.5289 222723.26 0 0 287646.4172 0 0 0 293857.8694 253797.8394 5810377.679 5194660.756 0 352557.8056 0 288722.2601 0 0 211020.7416 0 0 398501.8657 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2146205.388 0 5024067.993 1349319.086 0 0 0 930637.119 1052484.487 840571.4289 1107211.618 0 0 734315.7823 0 1027551.252 0 0 1054228.495 0 803987.8138 1127532.61 0 0 0 1164938.798 0 842843.5404 0 0 1028029.503 0 773076.8728 0 1114495.641 0 0 0 858041.9302 0 0 0 0 0 0 0 0 0 0 8466162.201 3203165.222 1432876.439 1543191.384 8825692.491 380760.8939 411341.2583 0 641764.327 0 0 468340.5776 0 236092.1307 0 707477.187 373393.7581 0 0 0 0 519091.8737 402073.3155 0 0 0 0 0 439493.5681 580300.877 0 0 0 571411.0842 556817.3617 0 342476.981 0 0 0 0 381258.2215 0 367186.2152 569953.0445 541854.2892 470111.8984 6057429.049 8356127.281 3064207.611 3127210.644 3792710.298 7022011.071 0 0 0 216727.7016 365131.3244 341102.1706 0 0 327195.1199 236072.6145 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264277.2096 0 0 0 0 0 243165.9177 0 488600.3952 0 0 1564482.243 594093.702 6721927.678 364439.1716 282.8517_54.9 - - - - - 282.8517 54.9 4 282.881_148.8 0 0 0 0 0 0 321884.8017 0 0 0 0 0 0 0 0 0 335990.2352 331538.2413 208947.3689 328536.8484 0 0 0 537882.0711 0 0 0 0 255573.0184 0 0 306066.4968 0 0 0 0 0 0 0 0 247902.4566 0 0 479736.1446 0 0 0 0 0 112463.318 0 0 234942.4057 360351.987 0 284551.2976 0 0 525485.2105 0 163599.8298 263246.3222 0 0 0 143376.0536 410745.7338 298963.9853 0 0 0 530140.6328 0 0 464568.7694 295377.1923 314694.9857 0 0 466749.6416 330513.9752 409406.4714 399059.7553 0 244755.8547 495997.4409 0 375941.4811 0 0 60507.47933 0 446032.2124 0 0 0 0 0 0 0 0 155092.7688 229144.0175 338906.9984 0 0 301451.904 0 361554.7639 0 352097.3324 384920.4983 0 0 0 0 259408.9904 0 0 0 330059.7959 195854.276 0 470389.6602 440006.6651 260911.2415 396761.6228 0 485472.0766 401830.3232 0 353848.2946 0 355713.5538 0 0 450600.6573 0 336601.838 495742.9976 435772.4658 436538.7167 0 0 0 0 0 0 226340.4299 282324.8402 0 474587.915 375781.3702 254618.6758 465558.212 0 187857.1823 258327.6127 357436.2379 482758.8669 0 0 243456.0117 245371.022 468835.4932 377168.015 168212.0508 355207.1961 473555.8726 361270.6616 0 0 0 0 570456.056 0 233859.5738 0 494748.0456 500377.9684 389184.87 504661.031 293164.824 267507.9628 226017.5923 200761.7227 0 107039.2803 0 0 0 282.881_148.8 - - - - - 282.881 148.8 4 282.8917_147.7 0 0 0 0 0 0 160502.3649 0 0 0 152501.3404 0 389220.8703 0 0 0 239455.7752 187962.3906 0 0 0 0 0 0 250803.3365 0 0 0 0 0 0 0 313122.4901 0 241122.1032 294026.9136 0 0 0 0 0 0 359321.6079 105524.2664 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 480164.8148 355943.1857 100469.6638 0 0 262381.2528 190628.5362 0 0 0 0 0 341420.5279 0 0 0 323879.5596 0 0 0 0 0 0 0 325139.035 0 194597.1068 0 0 0 0 0 0 235587.9784 0 0 0 0 0 20396.53273 169573.715 216157.7888 0 265916.7113 242693.9473 0 0 261222.4008 0 0 76033.78234 0 90783.41109 0 0 217517.7394 247342.6582 196150.4065 249987.7831 0 414478.9107 348080.3356 0 0 0 200279.5268 235588.2753 0 0 319710.0608 0 326950.9591 0 316044.6235 0 170485.1824 272978.8803 0 0 0 0 84849.7006 297857.9048 0 174986.9613 0 0 0 274373.662 320239.832 0 376011.3373 325858.9572 0 253359.345 132159.7434 285156.3077 0 154461.0233 0 0 0 0 0 228755.7846 194796.5072 0 0 406937.0163 0 205902.7769 0 0 0 0 0 0 0 0 233522.4589 0 0 96214.27644 0 0 0 0 0 0 0 0 282.8917_147.7 - - - - - 282.8917 147.7 4 282.9094_59.4 195296.4114 0 0 0 0 0 287947.1248 0 0 0 456620.1963 0 292568.7972 0 0 284866.9236 265334.6165 0 0 265228.6232 382911.3141 0 0 0 0 0 0 0 252279.1687 0 0 0 607254.6132 588625.381 543927.3866 173303.8216 0 0 432265.1951 466162.0279 0 0 0 0 0 1095659.755 0 0 0 0 0 0 0 0 459885.7283 0 0 0 0 0 0 362923.4237 798823.1262 0 0 253059.664 0 0 281542.6315 0 0 0 260703.2494 0 367628.2411 319220.416 452575.9882 489946.5214 0 0 392160.0604 0 414350.3153 0 641147.454 0 0 534344.8465 0 283001.1713 465692.0027 0 0 672411.9491 0 0 0 0 0 0 309877.2068 0 621262.8205 249433.9017 178238.725 0 0 486705.6329 0 0 258270.4996 0 839140.9156 0 0 475437.8189 253766.3005 0 315566.1223 0 377001.2075 0 0 0 0 206589.0024 0 0 0 0 0 0 0 288108.989 0 586725.2987 244124.6265 0 680094.8894 0 0 0 0 0 0 0 0 0 0 303868.9805 0 326768.1368 0 0 382794.8093 554864.4899 575259.1604 0 307326.9723 0 812557.8098 0 0 312991.7138 266020.9716 0 0 0 0 307733.7949 175960.0641 0 0 0 0 0 0 0 0 0 0 0 287540.0336 0 0 0 0 0 0 0 0 282.9094_59.4 C18600 Dalapon;22-DPA;22-Dichloropropanoic acid 2M-H Unique NA 282.9094 59.4 4 282.9153_53.3 864721.1665 0 0 0 0 0 252335.8884 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346085.0744 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 54058.76745 0 0 0 0 0 256661.8184 0 348354.0584 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309793.5559 236597.0283 0 143707.4121 0 0 0 0 0 0 0 0 0 0 0 359297.9954 212790.5023 324866.5751 0 0 250503.2414 268870.2309 0 0 0 0 0 0 0 576012.5424 0 0 0 475372.4926 0 0 381792.7989 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273317.9017 0 0 252575.2014 390588.591 267034.8903 0 336834.8964 0 0 0 0 0 0 0 0 0 0 191278.5812 706248.849 0 0 0 466778.5563 380601.0455 0 0 0 173614.5978 0 0 79637.48662 0 0 0 0 0 0 0 0 282.9153_53.3 C06189 Cyclic 23-bisphospho-D-glycerate;Cyclic 23-diphospho-D-glycerate;Cyclic glycerate-23P2;cDPG M+Cl Unique NA 282.9153 53.3 4 282.9564_26.9 22738125.98 40907545.9 12594804.26 12318033.58 21411106.21 20272422.42 8984036.431 31048042.75 14921025.53 17485038.31 33298006.1 27645603.63 14676234.67 19904381.74 31886587.72 43841133.55 57341128.7 33442624.01 34504105.31 27328920.8 38969455.76 19737318.06 18384976.07 18172230.61 18356780.94 18703132.98 11663387.58 33103776.08 24525389.41 11161485.06 11340092.8 13257503.49 29759135.07 26425693.46 18826033.64 12034931.95 27222245.86 21397711.92 11327382.66 12446130.63 15088254.46 19864696.56 40238084.59 24996708.71 17713323.42 17803123.53 12627575.28 12322928.4 45567189.38 56838379.25 15997869.57 16692676.42 14839847.68 15310648.53 23023107.77 55583757.11 32357726.55 20894494.92 18552375.65 30745350.29 26612138.09 17216943.9 28078285.82 18594651.49 20896313.63 16891664.63 18511153.11 27812446.13 20478678.76 16442298.19 13031793.92 18902307.18 15104493.57 14242295.46 13554359.62 31963471.05 23473592.85 17387758.37 17126939.04 13550277.11 14285851.08 16881865.63 26097378.29 17343619.12 27945761.45 15572068.69 19469646.87 13764732.19 17861380.13 22834598.97 23814694.66 47699596.16 23899325.44 22764626.91 14695518.92 14493539.81 52440138.95 33633723.16 15667090.3 15568282.87 14734533.68 13865320 25484077.15 18882535.95 23227634.91 13986091.98 15043232.86 14811733.94 17887425.66 18793267.4 43766733.16 39318336.33 16991381.07 39668661.24 15329924.36 26322785.52 30826877.79 20773635.41 18357489.22 21778102.76 14888371.25 13447925.33 20935567.64 24589850.79 66579328.97 40525932.21 14018339.91 21426997.32 27430695.97 53906629.23 19696886.58 26450831.79 23399343 13671905.63 19672303.62 18887234.68 22746489.7 17583282.98 20806728.02 15787193.96 18225262.11 17225895.63 15351108.37 14865732.37 32070681.57 33593988.13 14398005.06 14550261.71 12844617.92 11996943.17 27284933.26 10458046.01 13171279.4 11447253.01 19552410.49 17132955.86 11747365.85 29475600.18 53494103.7 21541078.57 19496842.7 27937458.5 22323082.81 27929719.54 23251984.04 23257803.55 36921353.35 11502894.46 12003631.69 22089289.19 60085361.82 20306492.65 20107103.53 44382795.27 34733836.74 17483739.38 35427223.9 23096848.72 12968855.85 35144486.46 19382447.66 21402649 20474194.78 19723978.22 16686270.05 18601870.93 18345847.69 13796067.38 14568511.19 33241183.12 26254087.92 282.9564_26.9 - - - - - 282.9564 26.9 4 282.9696_18.4 0 0 0 0 0 0 106519.8021 0 0 0 502986.648 0 0 0 192834.3058 150515.8916 171014.5001 0 408402.2222 0 653298.2656 0 0 0 0 355791.615 0 0 872424.2796 636629.5694 0 0 537377.8789 704800.4485 280876.9859 91471.96755 0 192892.2335 178252.1208 275068.2485 1021820.565 823274.8526 385684.5371 376090.8185 0 0 0 0 0 0 0 258372.7653 493396.271 354175.7327 327828.1561 304807.8083 398628.6866 385587.0285 399637.7799 350584.6522 399498.8388 432080.7809 404085.9358 478958.3918 386859.2924 257735.135 201671.3431 413016.1657 184588.1358 273430.0218 537714.098 304818.4332 253610.2213 496544.7835 189878.792 331991.4829 318630.5329 225256.1728 347143.41 290663.0674 235684.9225 385302.3356 609246.3845 474787.7093 337573.3704 450296.7661 444378.4234 360033.8676 394479.2539 243781.9148 372107.2975 450004.4451 262747.0918 207361.659 3515981.098 264981.0455 352105.6477 673629.1317 0 179983.8825 0 0 147597.3528 228680.6197 0 879154.3619 732041.7001 444606.2965 392675.2091 0 356330.5198 0 253330.6111 0 509814.7492 0 0 0 758788.9921 390476.9416 123480.7395 129359.8269 1285334.126 838320.2651 2603914.187 123531.862 695086.523 915004.867 830493.4104 430225.5373 1380641.377 139718.5235 0 140784.4276 0 902142.8721 264583.5254 870716.5933 417792.5453 128511.1934 1510439.7 319237.738 195010.9153 272178.6248 393445.4547 400804.3631 3524560.08 231146.5812 237297.4837 260202.5596 540835.3661 259326.424 213277.799 448694.2844 303625.9973 261166.6059 313026.7485 417276.4793 274599.6114 329968.2584 365258.345 399964.0109 290286.1029 333681.0624 334457.1531 329931.3607 423166.4975 388488.5667 268588.7469 248580.5149 314986.5385 298840.4349 362818.3892 422611.2979 343527.0629 314035.6169 328518.8459 668530.5141 287162.1769 361563.6184 366131.5089 268738.5666 316581.5609 334943.7575 364098.4187 464026.409 596097.7774 467699.5913 348842.8136 530991.099 422068.4802 282.9696_18.4 - - - - - 282.9696 18.4 4 282.9696_205.6 0 0 0 0 0 0 1046432.686 0 0 0 809890.8258 0 1051968.021 0 691706.001 305165.2506 395520.0039 0 738293.26 0 623888.3814 0 0 0 0 1072262.319 662739.196 0 508517.5326 951245.1874 0 0 888541.783 893922.2731 920824.7239 1288652.425 0 515291.6247 1102822.914 1027039.478 1361324.979 1039576.107 1372852.465 1075300.361 0 0 0 0 0 0 0 406053.2853 177493.1308 323960.2067 640980.4016 677240.5378 973150.9739 1075535.392 828091.472 1137686.063 969704.9058 764677.7767 1056849.196 698058.2369 770835.9128 1025535.119 658859.7308 1109548.801 1115371.039 980156.8534 767080.605 1076052.569 689040.818 823385.9333 1201705.797 1216210.444 804758.0899 1105225.665 1245727.436 1147555.076 844533.9027 1058928.271 1267162.429 1063209.642 1127570.013 1620619.003 1250867.213 1306619.228 1122088.117 1313280.915 1133692.605 938430.8161 1052204.972 1208039.88 382796.3245 282105.0232 686812.7517 0 311583.3615 542774.3922 151167.0774 241259.4211 675883.1802 1427009.569 777081.8502 1231402.543 964438.3883 1282278.043 1346439.499 1061000.351 1387714.658 1144918.482 864445.8998 1147404.147 1070261.671 971384.4694 529315.627 1131233.031 1088268.997 1134632.403 1009724.99 770146.0313 789954.2008 1144894.292 869039.3588 988483.2201 1294743.019 775725.3999 860667.1907 1177336.582 1000418.957 1181057.382 1358283.974 1232270.437 1341486.128 1028124.482 790277.2786 1137443.895 1241855.017 601390.5648 752639.3559 1043734.106 311530.2177 621237.7675 262656.2244 170245.1265 401301.6326 515879.7667 496887.7977 394183.4336 635692.9069 864788.7739 993290.6607 1029448.146 525209.1329 623621.3456 1364852.549 1162950.984 804436.2295 897876.7765 1083457.184 959116.1214 641244.1046 881755.1265 893331.8092 969775.1165 959196.6565 375683.9409 753316.1577 1464397.972 1431752.455 752173.7957 777437.3162 1387429.357 1054127.33 1421735.909 1466949.926 1468561.313 1178647.995 887411.3401 1073214.134 1398269.785 1095143.916 1352347.883 1463891.196 968436.9079 1224217.785 486652.2979 554700.9717 388676.8505 597766.6247 282.9696_205.6 - - - - - 282.9696 205.6 4 283.004_22.3 0 2557188.156 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1942393.118 0 0 0 0 0 0 0 0 0 0 0 0 0 2384797.128 0 0 0 0 0 0 2309730.912 0 0 0 0 0 0 0 0 1358953.271 1843641.009 2250846.058 2033257.833 0 0 0 0 0 0 0 0 5577913.67 0 0 0 0 1004401.435 0 0 0 1734499.348 1263338.657 1138097.963 0 1332608.802 1563752.893 0 0 0 0 0 0 0 2099351.875 0 0 0 1387449.002 0 2454604.048 941820.028 2437956.511 2325360.447 2823053.165 1103250.265 0 0 0 3505220.831 0 3291092.521 0 0 6600051.754 0 0 2109474.391 0 0 0 0 2030008.19 0 0 0 1678723.179 0 1947763.876 0 2820603.677 1494376.907 0 0 0 1418388.672 0 0 0 0 1128674.33 413064.9424 0 1641851.142 0 3632970.436 0 0 0 2089954.868 508081.7506 2311144.086 0 0 1998248.018 0 0 0 2453912.917 1929002.744 0 1332209.4 2791612.884 1285582.111 2617060.081 4317925.216 2894725.959 0 0 0 0 0 0 905282.107 0 2739865.975 0 2506141.041 2214367.315 2403237.978 4225799.769 2015414.544 1296857.813 0 2691337.243 1948252.875 3269935.05 0 0 0 0 0 3259449.035 0 0 0 2163789.072 0 2834645.033 0 0 283.004_22.3 C11122 DTP;(24-Dichlorophenyl)(5-hydroxy-13-dimethyl-1H-pyrazol-4-yl)methanone;4-(24-Dichlorobenzoyl)-13-dimethyl-5-hydroxypyrazole M-H Unique NA 283.004 22.3 3 283.0185_25 6192553.614 1499327.485 4745239.679 4518072.312 3203386.78 2714303.141 2585236.65 2061955.638 3546955.491 4892627.273 5019909.495 4816947.445 2282548.674 3989181.707 2123184.013 3012162.841 1721920.308 1824292.321 3161440.17 4311036.556 6289251.328 3199981.538 2789249.798 3256756.12 3309465.149 3198938.082 2589309.591 7739025.638 3715693.93 2843062.148 3329380.732 3594068.684 1948124.975 2233346.278 3458709.87 6225244.141 4922812.079 2821267.785 3281491.826 2878242.6 3385027.027 2312433.385 4358547.668 3586525.539 2692174.036 2764253.992 5720653.111 3873211.909 0 1618632.477 3887778.423 4191634.021 2224953.714 2670559.354 2853148.495 3690330.591 3666153.815 2974694.008 2593600.961 9405786.017 2803482.727 2850551.068 3201658.317 3996008.234 3446385.214 3040641.569 4382068.227 4062337.144 6355862.816 3748174.082 2337702.836 2283390.914 2873449.18 2352095.888 3591652.912 4960084.546 1818003.42 4114484.953 3066359.289 2192163.448 3577630.979 3705743.711 4561842.261 3290219.615 1972198.444 4370475.551 3010885.726 2381987.168 3406224.114 4055704.458 2359195.85 3940314.127 3068011.118 3200734.405 4568117.33 6256582.016 2529700.081 1221001.596 5747951.134 4410462.301 2264353.221 2332467.609 3994695.31 2125276.171 1888080.47 2053304.755 3736586.206 2380311.129 3922030.557 3107402.001 0 5051785.198 2717905.05 5663978.817 2991871.717 2807385.319 2657396.898 3975052.355 3970697.162 3790453.385 2486235.575 2516156.506 5056114.44 2905049.666 2159413.774 3310369.458 3493700.174 2084957.383 3701798.761 2812060.682 4054217.368 2740169.673 3320007.825 2691230.777 6206900.902 3528280.386 5500054.584 3594978.131 6721768.254 2855092.511 3092182.585 3152076.713 5506676.186 6024404.238 2388579.635 1049480.139 5685232.837 4823456.16 2197747.521 2173645.851 2702343.308 2774020.077 2720161.051 2380607.346 4859099.999 2537420.042 2270906.635 2549066.981 3461931.211 4744566.2 3580080.716 5163664.679 3008947.587 2452858.452 2661766.165 2889157.064 2716209.777 2197224.809 1970372.566 2774143.448 2277508.667 5514909.357 2559629.018 6269267.109 5543854.365 3875049.445 3297537.489 3192374.537 3403074.919 4490114.636 5701871.158 3661349.261 2493770.024 7385652.124 4203675.937 3667139.326 3106469.917 4490310.511 4051606.743 2289600.499 4501351.985 283.0185_25 - - - - - 283.0185 25 4 283.1017_26 5398886.054 2096290.252 3117296.032 3046099.466 5351171.221 4870421.103 3347314.05 29189870.56 5052093.366 7580484.91 19548521.16 11693093.77 72736204.74 16164893.13 15840933.05 24214564.07 21350115.77 14250950.82 19597684.4 8252213.522 16444359.6 12720264.5 4714800.644 5135761.023 4546362.882 4867172.699 2933415.797 38166044.78 12737512.35 10665426.15 11882953.93 4833891.172 17440867.31 8040208.305 6225414.054 13688673.87 10838864.65 4239689.36 4502073.275 3783049.591 4315839.255 16567568.81 12874652.84 11759634.28 5669627.765 5894762.672 3402845.45 3203708.021 2628224.762 0 1600310.513 1627051.165 0 0 1777878.153 17587365.57 12815116.16 7465276.701 6256985.834 21707774.28 0 5440437.718 4080203.982 4820223.87 9959058.992 7273423.765 13961375.31 8339200.631 5410398.795 5129304.49 8244969.486 9184602.318 5367086.374 0 7248046.853 23052359.75 10827149.81 23892384.85 33316491.84 6933322.452 24390739.03 3711544.291 44804433.29 9354912.286 8413056.347 55868574.55 18658190.74 4294356.191 6376477.341 10850470.55 19174202.04 16211333.42 4383408.229 4986255.578 1634586.471 1216387.827 0 0 1039409.61 1779582.833 0 3574970.688 12653251.15 4206485.422 17789683.79 2626130.228 8886418.182 3582138.315 5204254.81 3608886.458 3957674.251 17225019.52 12917350.36 27312872.07 16261336.2 7782684.212 17480853.58 15114678.6 5712743.676 15345004.23 5372378.744 0 7220566.911 15445774.84 42555335.07 23915081.85 5487705.469 3360094.27 17175946.21 61936906.69 17693121.87 24032118.48 19816098.36 24428091.16 12983187.62 7180490.329 8242981.373 10403732.79 20194584.29 2733633.508 4416027.507 3603516.898 1879433.512 965339.6831 0 1969656.218 1465405.468 1554141.849 0 5483788.262 24394234.07 2611423.738 5164190.201 5119283.897 14352450.6 6191727.036 22651908.43 9903305.989 13053967.88 11287106.6 21896967.8 14136047.53 64672436.62 17110582.36 9058775.03 7337155.138 10056713.1 2906823.25 4302818.876 20047170.05 31223843.63 6639401.862 4225572.856 6676180.724 35649139.51 22480705.57 14492903.81 4988436.725 21467814.64 9513860.929 9425768.276 12153965.85 6948551.645 4485661.059 21113560.54 3884032.474 3208899.056 1574740.475 1495164.916 0 6003153.23 283.1017_26 C11179;C18425 Pyronine Y;Pyronine;Cumyluron M-H2O-H;M-H2O-H Multiple NA;NA 283.1017 26 4;4 283.1082_184.4 1532977.553 1423930.261 494319.6107 0 0 0 204924.2945 288895.7378 0 0 0 167706.125 0 0 0 0 0 106889.5784 0 0 0 0 501645.216 0 0 0 251736.1967 148472.8963 0 494076.0917 0 0 0 0 274991.8093 426176.7237 0 0 132637.7236 0 0 0 0 216200.2387 0 0 0 415639.0559 750611.5867 1368724.57 886573.1312 0 0 0 439574.6802 303592.7252 0 336363.5041 535162.1829 0 0 0 339673.5306 117788.5537 19336.74098 289316.3195 155880.9794 0 196573.5867 174661.0425 121854.9171 114608.233 0 346747.3859 156372.1772 0 536366.9315 139937.9375 235091.852 256835.2732 273754.9835 431389.7341 263672.9627 165725.8237 0 245314.6963 165613.2997 266410.5989 374861.5554 381284.8599 534715.4556 255922.9524 0 0 0 495195.2546 1556236.816 1729366.722 0 0 433987.435 0 96018.49694 205213.3185 730277.4491 193369.3775 157462.337 222066.4158 242279.6524 160453.0809 540414.7025 47640.96657 0 0 158991.6726 189806.1032 245063.0561 275294.9289 30989.38704 199803.7143 154492.6182 42108.12273 117053.9778 0 944335.2685 67754.89982 282063.08 115462.5372 593847.6445 879776.4746 0 309785.846 0 0 300244.3186 470598.3322 263934.2424 68287.32081 0 64619.8912 0 0 641271.6044 0 1139834.044 1335984.823 332790.168 469838.6388 251490.382 149399.9709 265602.3929 222287.2799 283994.8298 212103.4127 242794.4956 197146.3796 271460.1719 263593.9062 594104.8346 236857.5399 295303.9832 199051.5027 185246.4374 249762.7016 273123.3178 426823.4214 187853.8475 167345.981 150769.4036 139464.4801 393966.1489 303786.8516 370201.8397 265618.2283 405137.0142 204659.0615 165869.8225 398155.5759 304378.2912 197615.1495 197640.3125 229760.9157 235898.7418 197045.5106 196844.4233 201393.508 203800.4817 442655.9542 702289.5789 817110.6375 2778829.719 283.1082_184.4 C18559 Metominostrobin M-H Unique NA 283.1082 184.4 3 283.1087_52.7 509192.0259 3355086.792 2093297.325 0 0 0 196886.5548 123517.0742 0 0 0 506779.9 0 0 0 0 0 0 0 0 0 0 32793.25389 615060.3725 0 0 1457597.282 0 0 320743.1273 0 0 0 0 4327843.545 133018.1398 0 0 255567.8837 0 4591746.367 690487.5418 0 379266.4728 0 0 0 0 1787118.052 689308.467 81443.95959 0 0 0 1265802.32 140206.934 0 0 128331.7448 0 233158.0312 6889094.315 320911.2308 0 3436424.405 2707257.865 537815.1481 0 399752.8149 146271.5731 182199.0807 4330215.383 0 0 2938010.029 0 3358125.292 338229.3148 128364.2835 306908.4255 483331.6505 454963.3291 727738.1047 400710.7924 0 700434.6281 1031664.218 423104.7537 416145.6195 473536.5454 354892.9562 467952.9687 0 0 0 0 0 0 0 0 255353.8311 0 611002.1563 786250.9987 0 1647054.829 910493.2864 716718.2245 716141.2036 579776.8128 1576793.027 5005612.665 0 0 612898.7485 564926.275 4757501.579 439581.9355 335105.0052 621075.4269 1333135.96 0 511117.8466 0 605307.9503 639147.257 2682690.414 1380210.495 730367.8593 1080655.252 0 666099.3815 0 946526.3219 470159.8498 520786.6196 642391.5137 907642.6863 0 2425695.304 0 0 301723.2354 0 401751.5089 689797.5157 971753.8079 6916750.94 0 0 504140.4093 517412.3698 424561.8279 536415.7064 0 403453.2026 616075.5948 470883.2918 3122668.464 973975.1764 653312.664 0 1072508.515 475367.9606 539091.1667 1344471.206 456068.0325 139762.3477 49089.70821 1090488.61 707014.1439 763664.1529 820536.6056 0 945048.2956 923731.5449 719228.0908 694156.3888 1463745.498 953320.1317 0 676836.4649 1214261.378 1161448.65 947227.7321 598289.8176 538971.5074 4059321.969 275167.6408 545089.9865 935959.2986 283.1087_52.7 C18559 Metominostrobin M-H Unique NA 283.1087 52.7 3 283.1358_82.1 0 0 0 0 307113.6369 314615.1055 590185.894 1387050.028 0 0 299357.9306 489632.6979 0 0 436931.9284 0 0 0 0 192854.2991 0 0 2662668.786 1612218.558 4014662.343 0 494624.745 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325662.9351 0 0 529532.1221 2140708.892 0 0 0 0 0 0 403412.3852 0 207527.5985 1129089.98 324988.2892 0 0 719691.7967 914526.1371 0 444389.5054 1093137.974 0 0 882476.2608 4351019.905 42987.77508 0 182119.7339 0 369259.5496 313211.2213 0 0 512548.8621 2140655.133 137612.8825 1237303.106 686573.7014 575622.7608 0 290903.2377 0 628815.892 1365567.915 0 0 0 0 852371.0432 3672669.226 327070.1693 0 0 0 3037759.548 0 0 84142.65565 0 2250487.62 0 0 0 0 199178.9778 0 224814.6294 0 0 0 0 0 181928.0424 0 1847917.557 0 410797.8617 0 0 0 0 0 0 1656457.648 1005148.587 1835988.516 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2628681.175 285480.1072 0 0 231676.0237 173736.0036 5025657.111 983390.0197 228101.6169 0 0 0 0 1783756.718 968690.2157 1857742.075 0 0 0 3314847.99 0 1408367.086 784194.5338 137710.1359 140055.2475 0 1528476.882 0 0 0 965282.0603 0 195420.7842 189928.2768 0 0 0 69737.77023 0 369522.9892 221353.428 65262.77709 67133.27869 0 0 398450.0568 142846.6857 283.1358_82.1 C09061;C14441;C14740;C20430 Allogibberic acid;16-Ketoestrone;3-Hydroxy-135(10)-estratriene-1617-dione;alphaalpha-Diethyl-344-stilbenetriol;344-Trihydroxy-alphaalpha-diethylstilbene;(E)-4-1-Ethyl-2-(4-hydroxyphenyl)-1-butenyl-12-benzenediol;()-Larreatricin M-H;M-H;M-H;M-H Multiple NA;InChIKey=ANPHVANSJXDRTP-VLVBFLKRSA-N;NA;NA 283.1358 82.1 3;3;3;3 283.1749_286.6 19247996.85 16699846.16 18019939.75 18778111.28 7063071.22 7019919.797 5593005.611 6586486.65 6043633.944 6213434.753 6908510.117 6816220.072 6437533.389 5960704.896 6237203.373 5319581.199 5559065.319 6818774.296 6149760.772 6605974.816 6430975.351 5894952.03 6936641.943 6924098.389 8193471.705 7820705.588 7037963.665 6566381.458 5593944.982 5780297.73 5595867.025 6494398.912 6668813.346 6191432.776 7206007.453 5540525.665 6202840.665 6522133.099 5166096.103 4680761.788 5512570.167 5991146.541 5295225.862 4744792.513 6978352.917 7004266.094 21171255.12 19392463.01 15379033.06 10878745.12 19445831.68 21375600.64 3235142.527 3219242.706 5404514.742 6056601.381 5854550.504 5552794.204 6294857.783 5436346.186 5530792.615 6011776.895 6374512.72 7182747.237 7528593.776 6893803.896 8264664.512 10257927.81 7182043.202 7175055.327 7332923.738 6345688.63 7646976.201 4912461.489 7734072.998 6803371.381 6259030.712 8496189.449 6482576.322 6529148.771 6507276.38 6680627.597 6475037.065 7204700.725 6418130.687 5474151.79 7003601.547 6589121.736 6852126.299 6776884.799 7294310.739 7687809.434 7618373.141 5130107.278 21276024.82 21689459.51 12390050.17 13615035.62 18070629.95 16985538.74 1130350.152 2892354.984 5132409.909 5968717.721 5058652.032 7516318.457 7795291.408 6705849.096 7144676.927 7670483.715 5774595.849 6324327.282 5293030.311 5241072.868 6351308.975 7173020.288 6346240.941 6781118.308 6090326.264 8079869.636 6103713.284 5955145.051 5063979.52 8124409.76 7342438.011 6531488.71 6673145.694 8520474.213 7000144.419 6859031.551 8203564.343 7306934.263 8516467.366 6894217.172 8780716.613 7122187.064 9444892.764 7938929.126 8681354.525 8395341.974 7095031.638 3797706.062 21363762.57 20783448.28 14094213.37 12399041.82 17497294.92 17283770.01 4684488.963 4381769.862 5810547.749 5843853.469 8289293.041 7843180.468 7069857.44 7108326.997 7663225.669 7965942.927 8402994.078 8540823.998 4974849.737 6510362.79 8312248.962 8762319.592 7939703.744 7073170.202 7437674.302 5124462.38 6182908.228 5131782.242 3790994.244 6020742.194 4727631.934 6198797.981 5644397.477 5413422.31 7138308.156 7279613.083 6153969.867 5846862.02 5789982.371 7195225.048 5772001.862 7229400.626 6101224.533 5659254.388 5782245.096 20943974.72 21299480.45 14931549.8 7270864.354 283.1749_286.6 - - - - - 283.1749 286.6 4 283.1899_81.9 850975.658 594933.4712 849002.2195 694442.3145 246719.6844 0 0 0 234635.5884 283398.0691 0 0 0 0 0 0 0 132609.5895 0 216776.2117 0 0 223973.2506 66082.50726 0 374134.7258 157437.1608 190073.1101 193172.1017 0 0 226158.1708 288123.2513 112650.0158 415068.2026 373114.522 0 0 0 0 261768.1808 344003.2693 90350.43513 0 0 0 733664.7469 0 994521.6693 599866.676 1017744.586 0 0 0 388814.6775 0 174112.775 0 0 0 0 378070.8691 0 395679.1961 277176.2138 0 341311.7935 0 435480.3527 0 0 0 0 0 0 0 372892.1385 0 0 0 0 253768.9741 0 0 0 185291.8726 0 0 121766.5877 0 216703.3916 0 276942.3787 342976.8181 0 729173.0377 0 0 568520.8841 808520.345 463183.1013 363881.8243 0 0 237266.578 0 439085.0137 0 331090.5965 40656.28959 181757.2996 327291.0795 144764.5695 0 261199.835 270924.0083 0 527171.0718 0 338454.158 383935.6718 417119.6341 0 0 260477.9996 357672.078 198126.0024 175417.2025 0 187117.6629 197715.0468 179894.5439 0 184910.9492 91296.33309 0 380165.5888 0 0 262380.281 0 258536.4728 1085079.435 0 543522.1141 545320.3154 609284.8389 541900.1441 0 222709.8936 241564.1377 0 151883.9799 145203.4383 0 0 234273.4832 0 226541.365 333389.1419 0 311562.6253 142540.445 300608.6123 309940.6179 0 0 0 360800.7855 135509.4673 195182.6893 128665.9071 240043.8828 0 249593.4698 277015.7043 343360.0836 213556.4577 253232.9654 0 0 292840.8338 230975.4417 0 184499.4801 261922.2812 0 689269.6851 458961.3917 0 1346223.304 283.1899_81.9 C16505 (10S)-Juvenile hormone III diol M-H Unique NA 283.1899 81.9 3 283.2263_187.8 0 1669279.4 1934484.378 1682308.071 468500.0965 0 387030.0103 0 740601.5664 613658.2009 573070.4862 0 0 486841.9716 541739.9169 0 0 582532.5452 0 658536.0478 0 0 634216.5967 1062205.921 0 736221.2832 766319.7874 615633.6388 751921.4453 715014.153 0 701144.2079 489189.1638 615040.9258 870644.6071 1253162.419 0 719113.2409 0 0 603335.5592 755971.1745 544771.1969 663113.4941 672117.5909 686920.3212 0 0 1799064.225 1219670.088 1889589.518 0 719752.3101 0 684833.9501 0 383747.6499 0 524543.2069 515412.6868 0 989836.0919 1692327.361 680763.7641 766733.2766 816945.4289 747038.6908 771697.8684 746807.6309 649721.9747 716264.9492 0 658975.331 784142.2262 679410.4349 785046.3737 680352.1791 779547.9695 0 0 0 764834.5668 0 627446.6109 0 726936.4776 417811.7883 0 716047.1318 0 711761.4117 630291.0225 434773.8394 546683.253 1292771.785 1804900.729 0 1402136.513 2146768.9 1441492.452 261644.6467 850457.9227 0 0 0 0 862711.8947 0 520106.8345 750615.2959 756081.6955 683283.3616 624702.3876 0 660391.6441 559392.1839 766651.523 839428.4794 0 816304.0591 795248.8007 895003.2454 0 759652.1799 690082.2908 672411.5772 896253.1599 433389.312 0 672614.6633 627854.6751 746996.9348 0 763684.7297 754456.339 635349.7084 535329.3813 792635.8492 395076.1926 868280.06 754109.623 685148.992 1726394.351 1660680.425 1556739.112 1011183.562 1907971.616 1474036.797 735697.555 570453.485 791382.4785 417908.3856 468692.3285 805624.0706 694962.3854 649848.9617 1486543.057 1054539.64 952148.8606 787643.9207 639978.7213 533910.388 0 805421.4721 821289.2623 511610.7486 758318.2551 701996.8066 706001.9513 620812.4561 535453.9422 759569.478 336917.1192 522507.9731 717874.6707 756394.1291 377634.9392 765448.752 673713.7957 0 628369.6038 721583.7529 774265.7041 444892.0424 539661.4988 667283.6255 745904.1537 1765918.917 1785075.482 1292485.414 1673553.406 283.2263_187.8 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 283.2263 187.8 3;3;3 283.241_225.4 0 1482751.992 1424803.602 3314149.069 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 1149819.846 1168897.772 1227786.184 875031.1418 1559199.512 1156806.175 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 1408404.165 1597228.936 0 904158.2683 822875.9448 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1817922.194 1630718.468 1158781.983 847101.2016 1164786.47 1032946.562 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1845408.305 1609591.862 1686522.598 2586252.214 283.241_225.4 C00891;C10785;C14482 Pregnan-21-al;(15:1)-Cardanol;3-(Z)-8-Pentadecenylphenol;3beta-Hydroxypregn-5-ene;5-Pregnen-3beta-ol M-H2O-H;M-H2O-H;M-H2O-H Multiple NA;NA;NA 283.241 225.4 4;4;4 283.2538_259.6 177788884.3 134001464.1 147034412.7 146505681.1 667379.5047 383472.0192 732798.8131 0 2138405.71 0 152946.8311 0 218606.4885 0 0 0 223965.314 499111.0201 0 502198.4092 211015.8693 0 0 4364398.063 546549.9621 865318.4292 103276.4891 0 0 975493.3288 0 296347.2625 605728.3338 433523.5593 417230.6244 10550.06381 818444.1959 0 0 0 552773.5716 339413.9784 0 4973272.947 688309.9554 819099.741 176046361.6 169925487.9 128736514.2 99335618.95 185334495.4 186838688.7 3752516.162 3781049.208 3094656.793 1916871.875 3405962.256 2351543.377 2286005.366 2185672.004 2200469.108 4640495.543 8468061.378 3240101.238 2827092.037 1809179.538 5449276.425 6909032.987 2172171.301 2205501.773 2380026.86 1934635.724 4093174.307 3822903.198 2321095.134 2603129.657 3235559.209 3073106.933 0 1960802.512 2041991.478 2592286.486 2881903.017 2275844.239 1867635.793 2537422.244 2191793.757 5572675.013 2452986.356 2178108.119 2468532.821 2494597.34 3780127.486 3695419.742 190340313.6 197261922.7 96895206.37 111842088 172608786.6 170840799.4 1807954.248 2033899.438 1003619.501 2308411.619 1482228.596 758963.3068 3562195.067 0 1036183.129 1651138.015 1090925.17 736505.5804 1055259.587 901364.1961 2093435.252 2449803.145 1221620.51 1935643.251 0 1594305.321 2457130.985 2349756.508 1135865.173 2083144.792 3836000.457 1155898.663 1294440.845 4300400.302 4552507.949 1943291.106 1059297.899 2910465.528 1082338.803 1102703.938 2538171.154 3791833.573 878158.7618 3272093.866 2093260.815 1780109.88 2164845.236 3013614.335 183484145.1 181305506.4 120157357 97974510.11 143084296.5 142447186.9 0 0 0 0 9476626.258 0 0 0 271424.2255 584003.0376 3243209.705 0 0 0 0 1459075.05 0 63489.36827 0 190961.2256 155509.5553 0 0 198897.602 0 0 0 0 0 6690327.68 0 0 0 0 0 1981710.65 549295.3648 0 0 161968313.9 164025676.4 114509658.3 196815434.9 283.2538_259.6 C00712 (9Z)-Octadecenoic acid;(Z)-Octadec-9-enoic acid;Oleate;Oleic acid M_[+1] Unique InChIKey=ZQPPMHVWECSIRJ-KTKRTIGZSA-N 283.2538 259.6 1 283.2627_286.7 2411255410 1990740589 2091860906 2121289572 715777932.9 708785349.7 793450634.4 796608294.8 811001774.5 809732357 761688923.7 727146564.3 873059798.5 764669613.5 855143800.9 743372474.7 789970174.8 850696137.1 828039727.6 928303697.3 829470891 764243478.7 907837025.5 880661291.4 929682576.5 897063605.2 910899756.1 846791602.6 747884138.7 758960564.6 831145469.5 888136235.5 858007714.9 877892299.8 914285543.6 777352428.6 873317678.5 802326415.4 719791850.2 725374800.8 702319278.7 780653482.6 669030762.8 636683186.6 888312355.8 866161313 2333127652 2164295512 1662609473 1210333163 2182753374 2195922513 448277943.4 525402049.5 747323531.6 743251509.6 678622100.7 690063695.7 769399918.3 670613296.5 700697102.2 684149783.7 726142079.5 807092774.5 968089014.5 1007333952 1104224593 1370811010 951330227.1 971764642.8 1049135910 821855163.4 719608615 741691252.5 955125662.2 951814421.5 837952954.5 1113149776 855975426.3 894882698.9 871430797.4 866800653.3 859112614.5 905583602.1 844035617.2 902172677.3 877380753.1 957726152.3 947494624.7 911085708 980776498.6 1070835328 593328079.3 552320694.6 2529167411 2655818338 1256139111 1542731227 2166273624 2089971134 419128437.5 154381771.6 646385213.4 859972066.5 905826902.4 979304760.9 920173234.4 1035441841 858250027.3 905177390.4 787297412.3 784041405.7 738682823.1 741007824.7 833703591.5 940144678.5 922471311.7 818149730.7 873924830.9 926193498.9 532190117.9 541020157.2 1003343275 1008780265 862687124.9 904571335.7 978192764.2 963237007 947012272.3 867616103.8 912658541.8 972164076.8 942742702 951533088.7 948268899.2 941423959.6 1013505947 1002732186 1025585019 1048942733 600798928 323770404 2443155736 2313884362 1863769330 1242253127 1906309803 1916401529 560745883.9 604761463 751672415 828730783.1 982255102.6 933341678.5 874823512.5 849246719.9 856696945.6 982481938 987486469.5 934523092.2 826722700.8 782158329.8 897877869.9 1160671003 882688064.6 993157428.4 942223551.3 704992362 781771709.2 706506504.9 657718739.6 688936287.5 750897052.9 628042461.7 725165612.9 621502721.4 739014806.7 886812435.4 704926078.8 776708408.2 816749071 863975130.1 842048861.5 941715627.4 754661221.7 636453868.8 669194463.1 2335163380 2254593908 1794594581 2365977414 283.2627_286.7 C01530;C01530 Isooctadecanoic acid;Isostearic acid;Octadecanoic acid;Stearate;Stearic acid M-H;M-H Multiple InChIKey=QIQXTHQIDYTFRH-UHFFFAOYSA-N;InChIKey=QIQXTHQIDYTFRH-UHFFFAOYSA-N 283.2627 286.7 1;1 283.349_286.7 20970444.54 18519199.27 19760066.74 18867910.37 6831158.058 7437119.028 5853121.083 6610161.307 6593154.329 6326944.153 7169198.684 7018072.446 7456601.307 6340651.786 6114681.307 6321230.611 6146902.083 6901070.686 6730606.529 7419767.095 6540593.634 5813769.456 7326665.08 6693748.704 8516661.331 7827462.789 7323757.187 6339643.456 5959974.306 6405103.319 6534202.841 6985847.045 6519796.048 6421789.686 7399370.211 6092950.371 6657400.398 6432549.988 5510019.578 5167303.682 5791365.894 6285383.305 5329371.099 5275217.575 7284101.259 7978991.921 21723675.41 19886424.39 14355961.02 10856620.92 21203323.07 21264793.7 2737891.416 4075937.264 7511719.893 6473635.979 6229621.286 5628841.105 7065839.273 6147520.533 5911619.398 6129033.756 6862604.189 7240774.364 8077958.7 7125829.931 8135706.595 11159758.17 6822002.208 7056565.232 7385535.71 6338093.263 7552104.553 5727572.569 7156139.647 7138065.111 6451644.959 8937128.948 6271690.671 7266555.326 6928914.431 6774472.304 7181215.989 7487929.397 6613327.826 6693963.925 6649569.25 6898103.266 7046136.995 6734111.222 7507402.958 8642851.142 6476217.102 8530694.542 23493161.29 23176436.99 11342681.85 15863118.65 18978497.3 18502349.13 3157985.485 939527.1859 5453239.708 6766476.431 6564597.496 8025074.883 7483074.94 8855507.046 7395601.987 6609152.129 6404097.379 6466133.336 6128082.031 5119018.563 6009353.786 7148340.628 8902880.292 6965474.454 6905841.199 7698227.223 5951382.388 2202049.468 7895284.619 7631185.525 6483357.852 7166918.205 6017008.28 8756764.565 8091856.187 7886965.024 8659479.122 6820342.485 7784120.336 7500729.711 8337902.078 8560236.47 6305609.465 8936827.81 9090500.777 8915780.304 5671773.968 4842865.175 22435548.57 21153090.27 16229724.05 12379784.15 18449701.62 17535600.77 3747918.319 5456526.431 6549349.302 6496471.197 7418450.526 7178597.872 5305143.353 7523618.451 7325907.412 8602253.751 7641320.793 7760928.359 7060456.796 6588807.437 7637164.579 9992742.22 8056305.485 7801499.129 7886806.44 5748031.014 6715084.935 5294141.197 5522539.733 5643799.349 5470693.425 5655448.215 5683584.514 5409571.97 5894166.187 7170456.306 6074918.355 6363796.78 7286622.345 5896913.602 6630396.409 6877269.91 6651478.791 5350102.934 5822916.37 20975825.54 21366742.33 15044814.05 19785598.94 283.349_286.7 - - - - - 283.349 286.7 4 283.8681_194.8 0 0 0 0 0 0 135522.0912 169644.1801 137232.3904 229044.903 195045.6098 226901.7734 176094.788 246919.6412 266860.4914 249411.5107 251639.1237 298241.1899 257614.2665 277064.9161 354957.1065 270178.3342 366494.4054 182792.7556 307943.6256 317315.5933 252532.6838 195591.0194 227401.2082 91438.7132 181547.705 281329.5633 339736.9177 256172.5462 234519.0391 36200.37316 228003.2021 169491.1275 170628.3143 182068.7519 174278.3933 205883.9553 0 109461.6904 183158.5887 154353.8503 0 0 0 0 0 0 0 0 0 0 0 446475.135 238468.227 470253.6165 437376.8806 303813.5745 436425.9513 1411452.72 0 452488.5534 509885.9737 299094.4928 178737.5024 772078.3646 430863.2185 499937.072 472860.947 564248.1161 301993.3406 199430.565 351572.8505 619301.1545 0 192051.0966 518304.9928 0 536449.6113 0 188122.6097 469522.4911 520856.352 0 498192.6326 366034.4397 634299.7185 0 0 517952.8399 0 0 0 0 0 0 0 0 0 0 0 384926.0673 0 57494.61521 333940.1353 341512.3289 297664.4789 418056.1829 385928.0614 175472.6584 368921.1744 505495.918 627325.014 168343.5803 217853.5327 0 311804.9426 523184.521 270720.6152 614401.9922 0 342808.2326 259689.6772 318088.3069 335432.1932 0 296247.667 317890.2234 0 645746.7834 436582.1391 530952.2257 0 221324.4966 335831.5759 563363.9668 378690.2945 387387.9628 0 0 0 0 0 0 0 0 0 0 0 266064.2216 528704.2823 364718.7586 0 0 0 365112.617 281083.8167 316934.6828 262755.4632 153600.9423 109027.6831 162935.7329 0 351738.1645 178518.5803 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.8681_194.8 - - - - - 283.8681 194.8 4 283.9598_26.3 5887044.692 1398033.533 2070803.974 4317872.639 2502155.02 1661078.073 4404571.952 1930862.988 2431043.518 3294219.979 2165616.862 1067880.854 4428311.5 2305780.649 1550122.573 1606364.861 2159117.489 1174395.022 1468117.041 2482420.008 1285691.328 1876000.654 3153527.812 4162861.948 2790281.048 4543541.745 0 2157666.791 2375844.049 0 2609954.473 2519016.522 2652616.942 4737780.138 627679.1413 1962005.734 2490869.986 2151115.9 2058757.486 1984477.022 2519895.541 2802105.176 1410385.601 3343037.933 1944828.671 2091210.909 1721663.355 848610.876 1273894.646 1638614.267 0 0 1125282.271 2218553.909 4341969.345 1759238.412 1700528.574 2589929.176 3975980.676 3289182.07 2149815.384 923256.3526 1618474.364 1117205.458 4633744.929 0 2872929.988 1733018.211 2824130.481 2834740.385 1930477.225 0 3251456.939 2452027.3 1473269.111 1858959.642 2603743.108 3225237.766 2399598.645 2134345.177 1760336.378 0 2821060.816 1686703.188 1368706.375 5817392.382 1373924.1 0 1668108.543 2613555.933 2069116.854 1286457.741 4026068.462 2545550.756 4010539.223 1815878.458 1406133.555 1322017.148 3155984.836 1690782.072 2383740.771 4147748.162 4192335.822 3675891.52 2221013.778 3846039.849 3677393 0 1661083.108 2488075.363 1755297.003 1539317.933 2751788.906 2054574.26 702030.581 1619324.215 3849276.854 941773.8994 5003090.836 1011336.899 671798.5141 0 2469747.608 1658837.802 3429977.79 1983914.096 1963842.766 2231118.996 3056615.964 2540870.495 4649792.291 2324683.385 2409382.953 0 5276654.294 917126.0996 2010965.502 2935962.193 1585353.412 686014.5883 901420.3096 1585919.33 2521567.345 2007123.158 1607654.981 1401936.318 1251586.688 1803703.361 0 1543351.34 2742490.89 0 842659.9365 2543717.868 2760812.068 5659461.208 1811045.703 1895692.625 2421958.136 2289222.652 2271513.721 1645123.265 3082137.391 1542059.225 2275621.826 2601114.976 2115287.829 3193595.843 0 2814194.314 2224603.416 4929426.83 2078488.27 2731516.678 2842379.259 1885692.075 1305300.295 2283123.684 2334695.005 2741180.473 2965922.175 2310984.588 1724716.932 1905223.875 0 6372860.496 3383570.654 879313.2723 1445988.443 1346913.835 2419816.813 283.9598_26.3 C07460 Chloraminophenamide;4-Amino-6-chloro-13-benzenedisulfonamide M-H Unique NA 283.9598 26.3 3 283.9926_36.4 0 2860927.488 4589099.826 4609339.631 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 6857922.428 0 0 0 0 0 0 0 0 0 0 0 5496183.749 5396404.057 6943167.183 5538777.832 4848453.701 5260857.57 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 8763007.207 7081948.169 8417009.85 6847348.254 6643827.189 6004744.99 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 10357289.24 7038829.915 7270307.867 7032819.242 6451068.344 5606070.937 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 9781518.646 7504554.721 7832557.969 1343796.055 283.9926_36.4 - - - - - 283.9926 36.4 4 284.0868_19.7 0 0 0 0 974425.5003 974051.2828 0 0 182186.9518 79390.19346 96263.50235 535988.6258 177787.1441 153939.0306 0 128124.524 43844.78001 0 23522.21598 0 60847.91436 100970.2385 0 90577.4469 776542.4659 907615.1618 49822.50501 125110.772 103057.4518 365363.9373 381599.8757 79240.10621 231234.4644 836044.3058 53558.17665 387007.019 334997.2844 113052.2621 0 133047.8861 324458.4079 143342.8708 75070.18213 0 763098.6506 715242.8308 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267930.6721 175130.7629 0 937256.781 178164.8772 0 0 1051149.636 534335.1363 0 142204.4317 0 0 132055.9528 0 0 0 0 128022.0228 0 0 0 170760.1622 0 0 0 0 0 153371.565 0 132521.4847 155412.5641 152287.4603 0 0 0 0 0 0 0 0 30991.78091 0 0 0 0 0 0 468278.7703 0 0 149976.4546 0 0 0 0 0 0 0 0 0 0 0 196681.4049 0 0 1365482.36 229652.9409 0 77686.05672 0 148792.252 0 281347.5539 0 0 0 0 0 116946.876 129458.0598 0 0 0 0 0 0 0 0 510403.1132 0 0 0 101206.1176 82765.60576 0 1050920.352 0 167566.1366 220169.1416 170470.4948 412858.3291 118101.3763 102836.2747 173616.7493 0 0 0 113357.6447 164998.511 0 0 160006.1547 133607.0927 354806.4085 144324.5429 0 148007.4549 130171.5237 153778.6853 299044.4934 0 855608.5914 342821.4855 126513.2819 134175.469 1123570.958 0 0 0 284.0868_19.7 C17870 Sanggenon B M-2H Unique NA 284.0868 19.7 4 284.1053_25.1 0 0 0 0 2207812.603 0 0 3514873.437 4857337.918 0 2278390.406 2437354.224 7857584.264 3069273.5 2727076.291 2124316.4 2165563.002 2626818.805 1943943.914 3799857.967 5878585.599 2057341.612 3408674.085 477708.3654 1134391.638 1184585.334 0 2980995.963 2606179.603 2127020.985 3327318.911 4689112.211 1727640.743 3990236.743 0 1293576.864 2737459.094 0 0 0 0 3705658.642 2034955.682 2337229.34 0 1371213.133 0 0 0 0 0 0 0 0 0 1967211.171 3057803.708 1960158.046 0 3481902.834 0 0 0 0 0 0 3693656.514 1804841.423 0 1101676.827 0 0 0 0 0 2613428.277 1414338.984 3978622.249 2307016.744 1738466.876 3089030.279 0 3046330.648 0 2924801.916 3846106.932 2750764.702 0 0 9904576.939 3241455.366 2329344.85 0 0 0 0 0 0 0 0 0 0 2113173.435 0 2905682.66 0 7626596.316 0 0 0 0 1449122.913 2039949.679 2483980.928 1566902.577 4175448.979 5999196.557 3808329.475 2987430.592 4074644.248 0 0 0 3252539.872 4379521.204 2898330.873 0 0 1559180.719 7027471.789 3316025.472 2889003.106 1832722.506 2656850.819 2609820.267 0 1820657.818 2322576.904 2606271.905 0 0 4998455.194 0 0 0 0 0 0 0 0 2708597.482 3023363.222 0 0 3033007.384 1668658.178 2417888.018 952931.0934 3466284.764 2273152.942 3026500.997 2443218.191 7747708.582 2037695.582 4019689.025 3353551.599 2780468.558 0 0 2175905.853 5310432.199 0 0 4145984.427 3988695.181 1833383.909 4696116.258 3610911.175 1830955.832 3385217.078 2012588.878 2679792.897 2233263.721 0 3281709.991 0 0 0 0 0 0 284.1053_25.1 C10169;C15032 Ruspolinone;1-(4-Methoxyphenyl)-3-(4-morpholinyl)-1-propanone;4-Methoxy-3-morpholino-propiophenone M+Cl;M+Cl Multiple NA;NA 284.1053 25.1 4;4 284.1783_287.2 3628389.245 2879753.014 3334708.712 3423457.025 927563.3166 898934.5735 567843.568 542837.2158 616783.7812 531452.3705 676295.3166 780505.3114 687932.8072 676133.8238 506498.9711 555028.2077 576696.4279 582357.8955 552977.0124 636682.1671 668092.1161 630412.9282 576689.8417 923823.6919 1069017.549 1003687.795 660356.0064 648692.1712 491140.8241 419993.9058 474947.0244 656338.9725 1094838.873 651317.9435 542410.6957 943137.2263 607067.6068 640824.3382 477362.8298 505457.3032 582136.3369 782980.9192 659954.5138 608543.6982 962647.2919 928605.5114 3452084.978 3129853.682 2037209.131 1423808.437 2806224.879 2922533.905 422271.3229 510128.2385 942521.4204 501300.274 588667.7727 1301736.424 497552.9762 604411.6229 1974749.19 544064.1533 632620.7202 1958321.512 948762.8979 389787.081 712955.9131 981101.7088 658205.6541 1098883.883 1209484.93 774288.9981 617447.2912 626389.0385 426412.7162 828722.7751 1102355.013 877439.1537 948810.3702 658809.984 1288167.634 0 654143.0045 1039697.224 0 807967.5829 566739.3364 744388.6058 625900.752 253966.1851 1102873.817 516969.5248 739682.8196 713482.2528 3266418.369 3178436.368 1529230.858 2399630.129 3414288.726 3326342.235 612481.2641 573302.5367 710305.7128 1062562.788 383524.4168 521763.7028 738000.0359 522108.225 513008.6689 1017600.158 465659.9498 511004.5822 657238.372 565376.0438 439954.8205 392912.895 637441.7489 476106.568 719178.8971 580774.2999 725009.9602 891190.7913 546709.2947 570130.8474 464745.7745 755649.1042 865921.0309 854462.9372 1338110.554 591641.1458 801560.9075 712833.5328 423673.6643 739039.5596 900500.8337 936837.0047 871385.7289 501827.0866 928866.3297 973714.7806 941788.8909 915143.5238 3822893.549 3501672.762 2462679.181 1289082.038 2235157.203 2222441.009 391910.5518 454383.6912 1280881.507 1085260.327 792703.8322 355814.3343 0 1448180.829 1984232.691 803735.656 391351.8654 481406.2574 0 0 900671.2786 908207.542 386851.2852 771399.2592 1198746.61 620036.5042 540516.8129 0 0 926635.265 540076.4819 390869.8253 1701362.094 2442739.196 597164.5312 468258.5052 603347.0191 1174946.879 420719.6831 530724.257 738892.1782 383157.1833 574802.9175 528850.2721 636973.4735 2509934.543 2498242.761 1661835.727 2624066.624 284.1783_287.2 C11798 Mepyramine;Pyrilamine M-H Unique InChIKey=YECBIJXISLIIDS-UHFFFAOYSA-N 284.1783 287.2 3 284.2214_150.7 1096566.158 2071674.806 1803992.172 1787050.809 0 0 0 0 184771.1859 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127151.5208 0 0 0 0 0 0 0 0 0 0 0 0 1667555.711 1677826.392 1956123.882 1304845.861 1842487.426 1943468.373 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 1765334.594 1740151.636 1337971.666 1709917.756 1922452.43 1876004.095 0 0 0 351714.2021 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281372.978 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1749865.014 1810702.107 1655951.752 1682429.028 1745022.556 1735798.299 0 0 0 0 0 0 0 0 0 0 26585.81473 0 0 0 0 0 0 0 0 0 0 0 0 20512.68595 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1685279.76 1712031.388 1760554.059 1911048.135 284.2214_150.7 - - - - - 284.2214 150.7 4 284.257_258.3 6263106.553 4493059.631 5266739.217 4629501.491 0 0 0 0 140466.8097 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179553.8309 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186084.3895 0 0 5763000.86 5826192.416 5001168.233 2895182.845 6289714.248 6049238.523 0 0 0 0 0 0 0 0 0 0 382821.9378 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 551742.3423 0 0 0 0 0 0 6166202.151 5724083.985 3100550.11 2974324.017 4942311.846 4905156.105 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 6186696.207 4804809.195 3715903.691 3310775.164 4293974.054 5474647.049 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 5791042.513 5271127.499 3450611.186 6366249.206 284.257_258.3 - - - - - 284.257 258.3 4 284.2659_286 482641763 372531645.9 404563679.3 397901962.8 157236366.5 145864303.5 153584166.9 149905637.5 156339083.6 152633455.8 152569347.2 156024247.1 165562209.8 139533214.7 159588234.9 138794122.8 148329146.1 160442919.9 152567430.8 175524360.8 154146415.7 143845354 174060016.1 170739346.3 172878759.1 178110998 172296536.6 162185836.4 142989193 149910408.4 154035543.7 162135035 160598368.4 162325124.6 176413747.8 144185277.6 166682807.6 153806960.4 143192450.7 136110689.2 142059685.5 155299182.9 135616835.6 119112805.9 171067738.5 161300020.2 445944247.8 408028441.7 308595727 242165368.4 418860423.9 423409829.4 83529677.27 92534375.76 149801953.8 144316628.7 134707473.4 131767907.8 150048138 133984451.8 132109934.8 133251408.5 140923939.9 150761985.7 180720580.7 188188216.1 202165314.7 256726495.9 180302726.3 185663783.6 196337172.5 153878732 140092162.1 138642978.9 180578075.3 179255390.6 159332092.6 212206490.4 164327001.6 172605336.6 168894005.8 167023238.7 162241520.9 172159059.8 163069864.4 171296234.6 168812218.9 177367282.7 177605085.2 168072149.7 182672058.4 201900969.7 117844539.8 126464529.8 487279703.5 506931098.3 255663496.2 270913105.3 387235137.9 406547377.6 42494474.32 66396255.18 149940625.9 160860814.4 169555516.1 181179047.8 174046812.5 196803848.9 162898158.6 174357125.7 147726477.3 146961006.7 144164027.2 142285298.7 155207651.8 176079784.2 174182829.4 156931304.9 163241920.3 172901033.6 110178822.2 109658922.4 189608968.3 193588816.6 161774399.5 169313805.1 183944115.3 192778249.5 182778859.4 165002614.1 176338383.4 187073518.3 179596577.5 180033692.5 179821914 180251420.8 194350024.4 191479815 196211332.4 196627934.1 104674144.9 96739790.99 486935406.9 463653577.9 343605119 268855677.2 370283982.4 373070697 98468039.37 91220736 146488373.8 159961792.1 188331123.6 175273152.8 167812948 163271408.7 162950019.3 185246691.8 186547959.5 176030930.7 159477971.6 148416558.3 170157091.7 191248089.4 167840290.3 187756059 178432768.8 141055541.8 159763728.7 134636652.4 129335833.9 133890045.1 145020796 124681668.5 122227553.6 144637856.3 139286557.1 140673446.1 111376665.5 154463379 153899702.6 170133159.5 157693918.6 159306195.3 175998476.6 156601186 150160964.3 435602330.1 444980571.2 332668049.6 445473036.4 284.2659_286 C01530 Octadecanoic acid;Stearate;Stearic acid M_[-0] Unique InChIKey=QIQXTHQIDYTFRH-UHFFFAOYSA-N 284.2659 286 1 284.3533_287.1 3370472.754 3050925.876 3395431.556 3429329.382 799048.1803 874785.5854 535517.1146 504004.7062 532185.8296 565130.2916 751359.9109 606496.5355 670778.047 505730.1849 505676.6402 503790.795 487418.4249 559104.6362 575857.7093 567596.8293 524276.203 507659.669 569726.0353 647187.8481 1008788.217 1025947.962 625393.0039 656493.1179 465532.5546 516083.0572 425144.5728 550210.0544 814629.8287 599305.7469 729837.0738 727335.4644 561491.2584 659806.7331 451091.0072 446396.7413 680238.3287 793697.4561 599903.8414 576351.6593 982598.6893 936825.1793 3531842.629 3118420.874 2127138.305 1441385.564 3102237.257 2987939.636 589952.9082 487176.7283 859650.2287 505228.8085 738589.3069 595227.3242 767606.4625 485883.4137 2242743.114 803470.0932 676511.3268 446176.3679 689912.045 526172.4884 678154.9454 1066625.16 0 992419.5447 654541.0877 426259.6218 575477.6749 677859.3414 545740.4293 0 0 946433.0666 0 651695.196 0 0 539792.3807 0 743912.0536 0 422747.2159 337160.0946 0 425819.5876 521244.0679 643017.0246 749276.3871 701918.6658 3369504.929 3411171.242 1527490.274 2414519.795 3432339.556 3353351.11 559941.7022 426190.5734 481813.3535 373196.7441 404937.3073 717720.5274 610529.4689 443765.0776 708932.2923 480499.6153 509682.7387 365510.4174 591334.2944 344315.1465 367491.5915 441943.1444 913122.0027 653485.9551 468462.6674 548266.9784 738357.4718 735883.8301 836903.0714 914812.218 430075.2672 738525.068 812901.9153 888347.7414 810890.269 535394.5068 762417.1146 725784.3142 704003.1938 566692.7339 815689.6156 715121.5571 948167.308 795337.2407 921554.8945 826156.7619 936261.095 819179.1558 3611993.375 3837264.824 2528794.866 1316611.318 2277836.525 2201397.778 423399.7252 430308.4945 457794.3855 1905132.074 570820.4548 0 2508494.355 915343.1759 0 597458.8391 600901.5928 566252.9131 390280.1244 358688.2069 403796.1894 820790.5819 853957.6368 502188.5394 1397693.13 576431.0577 552814.6978 2006273.819 528006.0906 1989574.758 0 720474.9421 1117940.547 1591093.696 846428.8617 476808.311 508952.3098 622218.1312 550107.3287 624864.089 436348.5112 471506.7804 482774.5101 523095.9794 545337.409 2498024.817 2649277.083 1683928.015 2508834.133 284.3533_287.1 - - - - - 284.3533 287.1 4 284.7734_30 46760664.41 42215773.51 48721363.75 44178586.44 22495720.4 23657738.29 37922721.38 49916925.71 28483942.82 32642103.01 38108538.23 29225223.88 34747120.54 33077119.83 37194578.17 44362034.33 40986624.47 38836562.52 43346890.95 31304031.94 34006026.83 34543913.63 39464115.63 36235515.34 26751857.33 24939042.12 35206453.51 38262117.25 39019257.92 29143022.5 36073193.24 40092308.03 27883689.11 35539410.76 44970194.8 21306742.73 20755017.34 33873967.63 41584260.44 39441675.25 41766027.38 31223691.84 31564407.56 35102185.58 22755871.37 21564602.84 30819106.41 29334325.38 55078848.72 61211000.97 51141980.05 53356363.32 35271342.73 35075770.6 33869605.27 38191841.45 38798080.62 37859169.44 39314018.97 29754975.65 37470431.27 35236136.53 32536920.94 34535328.02 34347350.36 32333658.2 31882744.08 32808338.43 35639683.36 32211658.54 35889797.76 35013378.07 31462688.28 28926339.3 33665290.1 28584095.86 35138186.48 29642224.09 24918662.94 30620239.06 35109077.95 33407107.61 23277868.41 29765481.87 31500110.11 28655176.37 34132268.51 34176050.33 34142435.22 29393533.36 32663166.71 32360431.6 27329720.86 24991133.81 51169234.85 50714870.01 72428614.31 64957304.8 51992092.32 55839699.52 32733421.13 31248961.39 29987793.15 31534514 26287331.09 31542632.82 33090216.6 36286046.07 30593369.68 22175052.66 33435454.87 33936104.63 26911114.91 31497312.92 34243139.97 37055000.34 35146107.42 35700853.25 35179419.28 29590751.05 33516910.91 31787585.69 31534850.22 30368006.03 39596052.15 31024350.17 33987282.22 31274365.04 29576020.03 33443808.02 31887621.67 34634140.72 33693726.61 31242752.96 27316628.06 33435563 36832121.19 37320752.53 31994910.3 35230151.63 26241906.61 28244436.02 58734382.14 47738644.05 63808928.29 63060226.12 53136105.12 53677611.8 35043568.87 32814073.26 30727174.95 31505662.56 43016037.34 34016148.71 33587353.56 32785019.72 29998255.47 27175415.97 34811481.92 34600672.29 29691774.31 34966107.27 22869849.51 24764968.52 24675259.44 34536005.43 34363938.46 32924052.13 31481861.8 33047786.81 34991688.17 26368125.56 34129494.47 30983055.41 31612151.67 28839992.93 36485123.32 31776308.33 34213644.03 32336938.57 26643160.55 34383014.92 34330425.19 30206608.22 31784053.23 28171021.62 29869338.19 50620710.82 51417956.29 65014843.56 38448734.04 284.7734_30 - - - - - 284.7734 30 4 284.8443_40 241370.3981 0 0 0 7895675.731 8179682.809 3127048.602 2952267.426 5641061.405 7465430.572 9893448.31 8986836.197 3503235.639 6386956.831 3570410.636 9149076.416 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514954.4149 1397054.895 1426620.277 3029111.237 2473344.168 1825189.691 1542024.626 1428137.599 1360628.24 1383405.81 1490062.191 1897495.132 1082596.027 1452398.855 1899858.711 1300257.907 1357046.139 1092811.586 583490.076 1299127.086 1056193.64 579174.7993 494526.4951 1065224.108 923863.9224 908197.9327 718773.1337 1157744.202 1054524.649 920613.6391 929935.066 1044320.439 563114.0542 997149.9578 768832.572 807746.4133 623654.2167 646025.0634 294635.6231 462168.9359 541339.9835 465693.4637 445410.5077 164290.206 207349.185 133354.8392 531255.7474 400623.373 473239.5383 1841399.486 1994139.109 1672345.759 2090586.633 1923718.82 2151582.49 2035686.151 1688096.375 2151956.896 1932002.742 1263696.972 0 0 637123.9437 704778.6651 702169.1001 807744.4627 850403.8214 896524.1806 757807.8684 1217305.206 1119311.942 885546.866 786483.1989 644178.2648 912732.6544 911815.8106 521088.8941 919382.1208 944833.086 807200.5214 807833.9292 985154.2865 735408.538 922046.9445 836765.4421 1005220.721 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588650.2484 700791.2403 773026.2295 937994.0798 955611.5612 972467.5932 978115.9405 0 0 0 454675.5149 284.8655_152.9 - - - - - 284.8655 152.9 4 284.8676_55.3 900024.2138 2777069.674 1532500.725 1612053.353 751026.3289 721100.4898 515608.6973 536859.6012 410709.6779 625449.0178 751561.3789 566169.3478 409617.8378 0 0 558432.7429 427992.3953 425943.0211 625608.4457 0 0 645712.5552 0 622930.0557 628705.2134 627984.6473 0 0 549710.9455 668729.7279 0 624120.3305 0 0 635891.3087 348999.4559 122845.4352 566048.0859 433459.6879 561572.7493 508965.1402 351615.5241 567405.8809 616072.4787 627916.528 590085.4768 1423939.21 1394072.795 1990394.543 2546659.111 1549352.448 1663288.175 0 0 622965.9083 0 0 0 643749.9329 0 525440.8268 0 761167.1623 565845.5827 639797.0813 506857.733 560546.818 695478.0432 485883.0839 659734.8375 633648.6974 691802.5651 555358.6305 516819.351 633372.0685 638551.6929 668457.0241 486747.5956 584374.5049 520472.8626 461798.8731 584936.3259 308123.9009 457724.6473 518801.9199 522681.4258 460726.2381 721283.459 509101.666 398521.9727 709888.4343 558972.3046 735532.6384 559943.6703 1408075.885 1886661.709 2276836.126 2126797.917 2116266.48 1975718.712 599464.7263 561498.0875 545959.1586 353121.1123 466960.3536 599891.5945 481870.0446 656882.7763 449752.1419 431406.8047 642760.7927 444325.634 710465.4372 444333.1292 546920.6827 617533.8127 703064.4857 647914.619 603685.2246 759447.4874 639541.4359 656443.7731 373202.1182 574119.2511 644409.7316 1878301.76 665955.8661 727773.9416 609698.4978 477765.9 525046.1881 464617.2187 626591.5552 419110.4321 514583.2784 625164.6163 755799.1209 633091.301 761087.8603 762648.2847 694676.3122 544109.9915 1494657.574 1556712.283 1416679.184 2045306.999 2094714.56 2146668.506 587613.0439 519450.2835 800438.6932 485171.1862 711034.6402 719191.137 707494.3509 574253.3947 726142.7118 0 687915.9215 568480.5863 788917.4587 706345.7296 558052.5591 574655.0353 640590.1531 619965.9508 593275.9109 537094.9861 551985.3916 401394.9785 235352.927 478623.9118 350706.9106 388619.1711 612350.7379 458040.9375 444114.2922 401253.562 0 369552.767 309436.1187 493860.5439 602811.9945 574910.8263 654029.5985 524257.1151 702759.7791 1706182.659 1654675.129 1986537.133 1062382.199 284.8676_55.3 - - - - - 284.8676 55.3 4 284.9216_131.3 380688.9319 163638.0598 256893.4998 152528.0082 427303.1948 623037.514 371380.5976 234857.6441 399408.336 333142.3591 420771.4891 618460.8599 399339.1279 494482.1033 557143.7228 523129.3309 363606.5298 257608.3425 388664.4722 346333.7286 338783.5874 416769.7236 640439.196 745849.8836 565738.1372 516895.3738 666983.7281 341191.1062 551316.0941 278420.9068 556373.2061 319062.0502 763591.4543 344293.1665 528639.5252 821999.0833 910142.8138 526635.8741 751816.5437 994255.5577 1114507.843 948986.0848 286537.9392 379050.0843 423147.3259 552819.6014 269325.4259 205098.7807 0 0 96815.59649 177307.4132 379228.8385 326304.4302 720693.6193 296743.0996 348419.1229 429035.7158 467617.7348 990931.209 719194.1224 884901.1553 513321.038 597668.7482 431520.008 667652.8573 436396.5701 371544.5021 838872.4984 909745.9491 456573.8018 800723.7644 438102.2594 520406.449 340285.2807 237030.5594 564362.5748 745802.9385 402662.7266 422453.1524 682310.3062 603585.943 585963.5019 568966.1891 404093.2846 317495.5492 710072.9893 351041.2928 619953.1364 601274.7776 802579.8089 579541.8998 491043.5124 507205.7611 88978.40942 65327.41091 75755.4178 184720.7159 296553.5501 200787.0919 283414.1185 428566.304 516644.3032 286715.5009 709766.3834 459651.333 840335.5296 775613.6681 997413.4755 898661.0066 790597.8658 655100.5538 637432.3569 406717.7624 324225.7444 403423.7633 651399.771 402695.2793 419243.3267 624741.1961 532545.7859 437159.0394 375261.8112 540753.8874 452552.4819 384500.0566 437782.0479 283168.0091 372008.2444 599512.517 633566.3291 440943.4995 344441.8772 560218.6833 167886.83 828585.9132 466230.8932 386658.788 534774.4827 377194.4735 513882.6036 845735.8739 231021.2855 207932.7038 362963.195 55501.04021 227742.6111 111920.0491 639692.9477 459013.2012 444651.146 720040.7075 591446.5357 262772.8906 511880.7575 721729.5154 733916.6251 424728.2065 409020.0988 597816.6404 402458.1873 841417.3441 424001.4592 631141.4661 608663.3724 528294.4268 304066.9677 365879.0772 502257.8817 549537.6932 442137.2283 389387.3286 769646.7914 491237.5021 640161.3043 716175.8192 613575.0644 640413.0744 583104.2635 441792.5813 720913.4852 812199.9081 880499.7789 481989.5386 793886.7082 648287.5574 580833.9821 191080.6496 129121.7531 186053.5709 137758.7343 284.9216_131.3 C11536 (2R)-O-Phospho-3-sulfolactate;(2R)-Phosphosulfolactate M+Cl Unique NA 284.9216 131.3 4 284.9221_24.4 0 345209.2112 738256.3697 911399.9325 8115518.859 7936011.571 3824379.813 4561251.131 6898521.794 10242543.86 6386508.523 6031614.149 4942931.781 6336296.675 3612467.161 5468594.709 3642813.773 3303815.731 4887292.672 4631974.538 4936658.264 10451650.58 4250875.97 5210864.792 8854168.544 7815240.223 5016160.332 3996139.317 7667938.067 6643994.079 6816059.184 5833767.527 7865385.427 5598620.529 7788800.674 7019933.461 6263744.768 8208500.972 5340738.412 5803721.411 5506346.881 9245450.394 8151674.584 7572764.817 10450635.01 9716753.052 729960.1259 831225.2738 359947.8324 781101.6368 937784.9804 480535.4618 3521334.075 3512836.892 8271743.246 3461698.704 4789486.153 8142471.391 5681693.998 4646914.3 3149008.945 4687706.525 7906842.431 5757737.58 6935876.448 4376558.1 4698793.734 5425644.522 5936929.7 5885705.3 5022876.779 7857129.715 3145145.345 3341282.566 5718371.284 9111826.704 5971025.627 4019134.059 6513842.251 8464244.943 4786778.896 5258055.061 8933207.966 12094250.29 6735514.812 8230904.493 8040626.077 7320686.89 6332619.346 9529611.853 5251696.315 6114476.027 8727375.709 8936936.545 576895.5585 807655.7892 827910.951 528111.6423 673195.2715 656299.3997 2759543.803 2660283.398 9950313.619 4145421.304 7633088.615 7141195.833 5847195.358 6378758.009 7196600.236 5533436.038 5976715.761 4275683.129 12183071.93 6026770.747 4922281.965 5111243.517 5456104.608 5891914.567 7439934.76 7399720.922 2692709.533 2552052.521 7215619.702 6027041.271 4578511.737 7524157.235 6618937.83 7015615.072 11124716.35 5980979.837 11842450.88 6326307.606 8234847.108 6009160.083 7252630.125 6515686.147 5187275.914 5879449.372 6820202.523 7602436.634 7565837.031 6774379.786 718661.7487 857056.495 872294.6384 997278.1147 1265255.105 1285584.308 2549931.429 2629454.468 7877904.97 3230738.855 3737824.256 3523909.704 6681164.729 10037237.75 6622829.235 7656616.808 4937022.979 8508540.641 9897356.944 9574153.887 9555736.837 7965128.316 7260488.879 7456660.88 5553501.807 2313081.446 2683222.636 8144398.062 6384718.657 7186519.373 3616273.318 7431630.981 8750848.106 8154486.189 7331958.301 6241262.849 5971840.196 6337332.386 9010894.451 6641112.915 6318423.151 4271380.628 6887468.295 7056924.301 6481677.738 1477464.289 1355422.695 1015010.876 2246019.06 284.9221_24.4 C11536 (2R)-O-Phospho-3-sulfolactate;(2R)-Phosphosulfolactate M+Cl Unique NA 284.9221 24.4 4 284.9534_25.6 6162036.614 12163465 3336604.723 3206061.71 5087708.961 5292135.839 1922382.824 8990249.321 3854328.52 4244697.854 10365617.46 8278338.69 7359370.403 5990126.309 10148432.98 14441721.33 19036693.62 10449435.41 11207113.64 8899335.94 11612083.41 5828112.352 4961885.198 6892693.077 5788046.217 4819045.222 2944092.16 10223528.6 7205194.947 1995924.231 4045844.671 4127760.078 9261241.285 8211501.679 4438747.643 2872849.898 8097300.48 5851534.741 2760299.43 3174496.102 3121769.199 5614659.038 11983152.55 7143978.345 4809429.461 4773218.849 3366177.758 3221229.202 12143006.26 17565946 4863606.755 4198222.31 4049663.745 4424433.247 7144571.374 17480383.08 9102624.105 5494633.608 4361902.958 9361961.853 8723440.122 4125306.627 7901271.734 6680200.297 6403392.044 4421092.624 5851832.253 8803063.121 4679018.073 4506493.704 2880019.492 4538279.053 4174556.085 3618209.922 3138995.187 9913424.244 7381545.991 4515535.668 5277743.553 3780300.688 3527617.128 5241970.217 8266592.946 4176128.259 9352206.114 6971131.544 4180062.135 3680848.924 4461389.156 6341860.843 7165302.318 15168635.15 6761966.095 6505036.291 4114124.324 4288512.574 16248697.5 10257862.44 4258954.524 4336308.677 3812858.132 3551700.083 7632720.356 5511541.017 6844052.768 3186267.444 3611770.47 3477211.343 5003056.292 5033905.192 13448440.24 11508642.48 4200193.806 11780021.73 4173630.899 8123085.535 9052753.502 6182286.039 4668847.795 6208266.053 3702717.281 3803695.624 5792769.49 7802978.193 21398471.85 13217514.13 3431934.551 6392364.529 8465665.451 17845924.16 6177187.157 8403583.961 7333051.868 3310753.89 5846734.354 5166764.42 6279881.206 4490371.414 6126298.081 4201611.661 4917929.962 5222293.748 5339063.063 4427781.971 10182797.07 10970380.82 4446417.427 4370200.446 3442351.814 2867294.396 8165695.491 2677793.692 2998952.85 3140429.132 5592964.928 3934371.654 2421183.787 9757906.704 16672091.27 5852564.23 4968702.997 7941418.789 6308651.483 8604259.43 6397253.007 6745261.186 11594429.81 2984146.166 3040693.306 6902543.704 19322788.65 5754112.118 5778101.005 13716967.87 9781424.48 4388036.766 10862821.29 7354796.909 2972138.369 11483325.37 5002126.2 6135758.224 6405991.874 6025390.187 3948796.607 5127044.535 5037382.923 3867507.088 4176652.395 10837474.26 8188237.929 284.9534_25.6 - - - - - 284.9534 25.6 4 285_114.2 631017.543 431872.372 352489.87 322595.3193 809184.6867 1153512.584 624440.9431 284735.2636 445247.2831 594007.3392 563059.5963 355352.4891 447809.1699 665978.2374 519909.4207 528413.9787 574765.0028 577026.4089 457770.3291 502540.9358 391543.1659 596435.0918 928137.0143 527030.8619 1047072.732 1035439.804 510061.2562 481587.0678 478443.5976 518618.411 404822.3208 539495.523 546779.7875 514047.5319 381788.2411 397041.5336 585229.4797 523140.9715 464991.4272 467900.6031 488601.8057 485285.4458 447661.4461 501360.1527 772704.4764 825748.87 226566.4674 360614.9266 0 0 1064779.781 1089897.546 938001.5457 759874.5556 498364.1749 564068.6267 527802.3328 271434.267 451275.3123 317926.7807 459980.3342 543743.1652 529626.4854 272107.6992 410428.0961 451576.4745 389198.5505 479726.4767 313421.2984 380297.2353 454555.2316 470557.4618 861109.2763 858728.6608 474661.992 495299.3714 465372.5719 365869.8326 447836.4461 349761.2396 363761.0996 505586.3913 505060.2537 473677.2393 340004.8389 367618.9935 473378.4673 346815.6462 545434.5137 586277.547 545444.9707 565449.8498 1017404.994 717655.0795 778832.5374 917325.0271 550455.079 550060.7822 548904.9597 562160.964 898572.4143 921079.3838 329246.4956 349166.6764 425270.9707 522827.0421 374552.8982 553169.7958 481228.3921 370234.7872 329318.1864 428221.256 455859.9286 405123.4401 327393.9348 508903.2389 506460.051 452258.7258 527785.328 427585.2466 957955.2097 895200.5344 571733.3321 526195.6335 375969.8331 519230.2241 488864.8889 609879.4227 557654.0892 457421.1221 548422.6361 508257.8024 571253.2009 602663.4243 436157.8896 509371.0928 502379.594 666381.4312 691049.2101 1030185.35 1042530.64 1067027.413 461280.368 449453.3567 522590.7036 562808.9741 242476.3549 373102.9931 595974.0709 871698.5431 640265.9165 594273.2144 639748.916 504524.9343 769019.8999 728872.0859 664164.0747 606109.6345 291185.9853 465883.1651 800876.4397 824343.229 403318.6185 330613.1564 164008.4251 634060.8408 533863.9068 723119.7869 908190.4254 538554.3746 489548.5125 496342.3051 308161.636 174403.0241 668277.6 780835.9825 560803.5904 449833.673 692294.8396 567288.3066 597172.9126 530808.4662 560778.9713 637752.6307 663428.1786 765869.1943 816431.9448 321599.9012 291594.6083 385474.0752 652690.5183 285_114.2 C14216;C15123;C15410 44-Sulfonyldiphenol;Bisphenol S;11-Sulfonylbis(4-hydroxybenzene);11-Dichloro-22-diphenylethane;1-(o-Chlorophenyl)-1-(p-chlorophenyl)ethane;1-Chloro-2-1-(4-chlorophenyl)ethylbenzene M+Cl;M+Cl;M+Cl Multiple NA;NA;NA 285 114.2 4;4;4 285.0158_25.8 1472979.411 1556111.4 1044278.176 960983.7896 1912174.777 3457030.663 2924271.44 3180938.13 4112372.52 1727583.582 2743798.189 2305270.283 5669747.329 4148144.475 4482207.903 2658974.289 1116349.416 934946.883 4331256.932 1898627.858 2238472.065 2869252.633 2636149.021 3282766.523 4425433.785 4942386.426 0 1695312.035 2987519.61 4843724.569 5299258.953 2928307.972 5367903.538 601088.1186 2405627.03 4391259.424 6285633.01 4739733.241 2180511.383 2009886.361 3342140.7 4140708.378 3154736.415 3124835.727 2805407.068 3091182.739 954985.1573 964185.4996 0 0 1585974.75 3640507.802 3068347.927 4282745.205 1890408.68 4929819.292 5399986.007 2156399.654 2062833.627 1836093.958 4706986.147 4217838.317 1629160.331 4211768.435 3343890.271 3055466.867 1927920.546 3736062.48 1952749.154 3439611.834 774197.1265 0 3088232.568 2576582.647 2819635.321 2642326.754 1937248.037 3372476.398 3341984.877 4003001.681 3529140.028 2646284.871 2833727.414 6948617.729 2224086.22 2423102.124 3365490.326 235364.5138 2865319.334 3112953.893 3440913.574 2542186.092 4110778.448 3471220.889 2125151.004 1436958.027 1406485.69 1306408.039 1380704.91 3146516.93 2120737.554 4380596.268 2320991.281 0 7526738.229 3005674.683 1849125.07 8291193.787 4712978.291 2495242.039 0 4571931.8 2097862.331 2041997.453 1169531.72 2270900.827 3159348.265 3368046.186 2382536.316 2668290.59 3995348.912 2224312.669 3002721.014 2271357.388 0 2622009.425 1946042.804 3254274.629 3033788.269 9175927.144 3378064.309 4024638.31 2003551.995 2659894.629 2569955.409 2767946.123 2799994.374 2857674.187 2543088.962 3177962.821 1061609.37 5177507.463 1582746.236 1315343.987 3029439.306 1218262.129 929004.3539 916830.4762 3162714.809 1952631.454 3853520.361 1580738.694 2116614.925 2653421.72 4622737.12 3696793.038 4249314.328 2261651.571 5815030.031 4771330.673 3316011.267 3371017.092 2255225.19 4384437.732 2699911.572 5058252.268 3202404.835 1438725.869 5234697.338 3796667.868 3416956.752 1091308.74 2752461.282 4749071.288 3124482.325 2115142.722 3196217.916 5739628.186 1567405.177 3767795.379 1697084.687 1782802.746 3721464.149 1416167.563 3970161.405 1679750.768 7663128.544 1398876.202 1039909.1 596176.9007 2372720.438 285.0158_25.8 C01691;C07734 Diflunisal;2-Hydroxy-6-oxo-6-(2-hydroxyphenoxy)-hexa-24-dienoate M+Cl;M+Cl Multiple InChIKey=HUPFGZXOMWLGNK-UHFFFAOYSA-N;NA 285.0158 25.8 4;4 285.0635_260.4 10964427.69 13496047.68 19953667.77 5279680.237 19093977.37 12658468.87 11041129.42 1865771.51 6129813.372 8061453.965 3151007.658 10263501.76 1731720.28 4053209.275 4648159.641 5164445.374 5927331.967 7216148.705 6727918.907 4201642.5 3607796.212 5951887.105 2081256.177 7237834.667 10322396.3 5996760.391 4987612.686 1963928.646 4667961.657 8141756.446 9297740.262 6742710.784 2179446.91 4518424.354 6850768.089 7600218.02 1895063.811 8722842.209 7129821.879 4444515.783 5917667.818 7502347.297 8090328.405 5218989.109 10353869.88 7176598.849 8648410.787 7416075.485 10793749.11 11892855.53 5639015.274 12282022.64 25931300.35 12196982.27 11690576.38 9152294.823 5587409.215 6921498.299 6401456.991 5162426.716 7810807.055 5684481.786 4129448.367 9692593.453 10862221.81 5431256.152 1810833.789 2750277.586 4623295.04 2523430.954 6191977.811 5150037.932 8650354.868 7979928.806 5919736.841 3709377.72 3130603.935 1711014.982 6163721.893 4168591.322 3882851.07 6439905.706 7076914.602 2473882.963 7603469.552 7536476.218 4726716.538 6507286.715 5073738.986 8181328.282 4990283.25 8019897.847 6822643.14 9628051.935 10727838.89 6804505.342 3922254.142 11321710.3 10227780.83 10038099.51 14531763.61 23667983.26 9705632.312 11854101.38 3597599.903 9837789.985 6807985.512 3868020.509 6937083.606 5286787.782 4698395.566 2992723.131 4348198.323 8140911.619 7483023.47 11913134.62 4732357.06 3484342.447 3688176.064 3908426.354 10569941.71 10417459.57 6658900.105 8305292.985 5535142.241 6144132.071 4922255.286 6070463.279 3844107.301 1870875.686 1583614.625 3618012.616 7689638.67 1674035.301 4243121.403 6653543.174 7386131.936 3432643.473 5372266.584 2702377.923 9376138.386 8907219.113 8401927.533 5845568.183 10118257.91 9867191.564 12702790.09 15507607.42 20749518.21 15109253.25 7451811.26 5942221.006 6313380.667 4161507.041 2565540.756 4848606.173 7332224.504 1716672.029 6429780.924 4553054.469 7904048.947 1505370.008 8663864.192 703436.7938 3369526.655 7185862.415 748201.7045 6122887.779 8046914.491 4261303.86 9384656.435 8331064.559 6687837.322 10802585.3 10929853.13 5265236.321 6415243.914 11180294.42 5457897.612 2278090.669 4290286.626 6879198.781 8148043.026 9769530.989 6638219.687 4919864.681 8715139.258 6433151.582 10911421.57 9644554.973 4970385.108 285.0635_260.4 C09231;C20280;C20281 Perlolyrine;1-Phenylazo-26-dihydroxynaphthalene;6-OH-Sudan I;1-(4-Hydroxyphenylazo)-2-naphthol;4-OH-Sudan I M+Na-2H;M+Na-2H;M+Na-2H Multiple InChIKey=KFUCYPGCMLPUMT-UHFFFAOYSA-N;NA;NA 285.0635 260.4 4;4;4 285.0713_21.5 0 0 0 0 9250004.134 9801629.401 0 0 4425439.912 3179908.313 6925783.75 14820383.3 3549939.138 2519449.753 3583995.694 6784480.682 5502981.646 0 5362979.962 0 6727377.453 2586914.191 2028263.446 697483.2549 6528690.506 8036564.787 3275921.042 6279823.236 8522377.692 5657923.483 0 3898639.71 7448413.873 0 106230.9587 2542600.423 2568099.329 1881172.888 0 6396838.556 0 1395614.039 0 0 7509774.558 6531740.127 0 0 0 0 0 0 1426037.855 2390724.65 2490451.328 1129770.972 1640941.97 1491732.285 1706134.758 2373141.264 1263727.62 1724584.146 6650049.246 1872269.908 1548777.918 1297683.024 1435452.5 1814724.361 1718800.149 1501837.66 1252947.058 5664258.071 1445564.35 0 8853790.136 1941182.275 5995797.925 1279062.681 7818288.014 2383299.307 1689469.179 1694803.339 2495527.328 10877914.56 1837776.598 6729742.175 2826020.727 4959409.942 4731443.267 3574747.454 1226840.068 8753009.231 9322387.151 10396469.98 0 0 0 0 0 0 0 1410915.254 2157408.824 974914.6984 2794659.271 1268167.554 2288817.867 1529626.35 1796348.352 9171674.104 9719290.836 847969.9224 2395548.207 2073392.872 1320605.222 1112070.302 1607446.605 5481207.337 1077254.439 2737345.746 1145864.56 0 1108455.354 1414837.231 11951950.39 1653308.832 957021.51 1167142.901 13809168.57 7767696.165 13775381.2 2292927.103 3013197.799 1291571.566 4662734.653 3198877.174 5847537.669 3204981.143 1307830.281 1089185.766 4544187.052 5830185.345 0 0 0 0 0 0 0 1542281.96 2409234.908 289819.2039 409281.5078 395264.371 928168.9956 3255719.319 1090794.527 690157.7262 451148.7368 4899986.856 13294164.71 15471642.72 7115333.645 5062986.357 2095367.775 1200395.692 877118.4829 483364.0986 0 6275566.111 5665420.197 829517.2382 442109.5464 7983376.823 3648057.3 8888440.201 5726769.454 621019.0208 2076060.957 8693172.495 4427031.766 1671528.311 2951080.605 1253992.787 7078098.707 3078283.577 3291861.504 0 0 0 0 285.0713_21.5 C04294;C09007 5-(2-Hydroxyethyl)-4-methylthiazole;4-Methyl-5-(2-hydroxyethyl)-thiazole;4-Methyl-5-(2-hydroxyethyl)-thiazole;Flindersiachromone;2-(2-Phenylethyl)chromone 2M-H;M+Cl Multiple InChIKey=BKAWJIRCKVUVED-UHFFFAOYSA-N;NA 285.0713 21.5 4;4 285.0813_50.9 0 0 0 0 582897.1461 1528646.116 473920.956 970532.2554 597679.3704 514331.7964 921951.3608 621996.5977 471504.2063 576894.9658 293030.6021 307552.2864 300751.3468 1109773.698 424499.4063 715731.018 1266180.788 566742.3555 743219.002 887081.3699 1076943.275 780438.971 399708.4698 191214.3232 498558.7107 821856.8598 463800.3628 606841.0002 840074.4275 254941.5316 204934.3917 424588.9111 2159254.374 686707.4072 461510.61 524349.1972 321431.2498 921550.0173 919702.7897 616373.5037 872664.9015 894304.363 0 0 0 0 0 0 526982.8291 692307.1172 379113.7148 134195.4804 445331.8373 400131.2341 219250.4254 2559564.552 771734.6714 814986.5668 342379.9109 988130.8275 1011416.582 743399.0985 546066.2686 354170.4385 319050.7296 968960.0779 791932.5724 213823.2538 476001.4711 577976.0723 1284085.274 397178.2311 792773.2183 446548.6939 360318.7188 385279.8229 483236.7857 823567.1892 1012769.204 587385.9126 589093.2603 580080.6584 291056.1691 414281.65 779284.0283 724273.6039 667730.452 628747.6117 1105412.133 888711.0768 0 0 0 0 0 0 460338.2339 592731.0217 513701.0999 1402979.714 326915.7633 1032796.465 244600.3426 276788.1062 570359.5563 861392.4566 527415.7954 450836.9627 462109.3152 376579.0371 438989.0508 1455886.774 584631.4782 834095.2659 427862.3542 661394.4831 547971.9444 444713.0243 445830.8407 783644.172 500768.674 558261.0356 562469.246 545512.9502 479973.8579 468285.0574 498912.1501 394774.5853 512170.1994 400378.8047 1267791.207 571429.2693 281597.2732 473258.8862 1298638.298 1373958.872 830098.307 924677.7512 0 1584146.871 0 0 0 0 669717.9412 645511.9677 1117139.643 350053.7505 669829.8525 620241.1562 1158915.685 648573.4372 753069.2564 0 38395.53762 690913.838 1064464.021 157600.9634 514905.282 513714.6039 1158018.954 574542.9372 276494.9108 453372.8204 626259.3884 346147.9034 538848.0479 338383.7594 658706.4495 899634.1037 1259813.533 707360.951 1220300.212 631358.7955 131631.547 440872.3805 519038.0737 1238469.702 411264.8875 797576.3169 383646.8213 871360.42 1243010.994 0 0 0 0 285.0813_50.9 C18829 Ethofumesate M-H Unique NA 285.0813 50.9 3 285.0934_19.8 0 0 0 0 0 0 0 0 585527.953 0 0 0 0 0 0 0 0 0 0 0 0 325518.7589 0 1028797.668 0 0 0 0 193865.1641 0 171122.9118 0 334224.0519 152095.2095 184296.2766 0 87019.95574 85525.59519 0 268028.4059 519216.6491 135975.9427 498730.4239 200737.1515 0 0 0 0 0 0 0 0 0 0 160264.743 0 0 0 0 189549.6481 119448.7309 220740.374 427293.6247 509738.6082 116521.9155 0 287664.8333 549465.2711 0 572521.2711 259113.1855 0 0 0 0 259134.2593 739183.0516 106389.7792 0 1329824.562 4066877.354 151178.4577 0 216833.6306 251309.1549 0 101472.3079 161394.6186 965280.8262 196093.5784 96878.50719 0 119920.458 140825.0474 0 0 0 0 0 0 0 339093.9927 3223421.356 1359628.361 267918.1218 55851.78911 2718837.557 0 0 102162.9546 0 117395.2209 0 0 0 573169.6005 0 0 52844.53747 809807.4762 0 0 390838.4351 1770872.643 31481.91914 162930.2848 306488.6662 316120.8222 703105.4181 44114.81197 11208.67537 432572.8677 38320.67619 0 779284.5944 0 0 453486.8201 78307.46425 581113.5941 38914.64875 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 442867.391 0 0 592786.2511 0 0 0 664111.3737 0 764449.1073 0 831632.9897 32184.03272 1502106.004 0 0 0 0 0 0 285.0934_19.8 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 285.0934 19.8 3;3;3;3;3;3 285.1245_46.5 149693.2317 65090.23452 2359181.255 2315564.794 0 0 0 0 0 538682.3868 512957.6869 527336.8792 0 315216.7124 0 0 376019.8322 431619.6569 1032549.889 0 0 0 0 932096.439 0 0 0 633027.1074 506799.718 407019.0128 595962.2458 422696.1449 0 1204795.055 0 623971.0721 0 0 0 0 0 0 349903.7527 581812.3666 0 0 2451620.286 2388699.608 428930.6452 286003.8829 2864268.476 2836699.362 0 0 1092652.871 541641.764 393212.99 764748.6257 699311.3079 486721.1641 437963.8764 551685.8705 766281.9567 1315584.26 304279.4477 397737.0705 281726.7324 450275.2496 550479.4947 295476.6745 450365.7278 0 0 0 561115.4793 484150.7612 0 0 0 747083.4459 0 0 0 0 0 0 0 644736.5129 0 922308.499 0 0 0 0 2588888.872 2624476.615 0 0 2080628.311 2153675.946 0 0 0 0 0 605872.3734 1964366.16 0 0 0 0 0 0 1156315.944 0 0 0 190377.004 0 0 0 0 0 0 0 321925.1595 0 368655.6403 0 0 0 52527.74731 0 0 0 0 992182.1595 0 0 750695.6012 0 0 1997325.649 1882211.561 0 214672.3179 2431560.334 2666073.511 0 0 0 493068.613 370109.3635 475675.0715 529380.8995 640260.7451 0 773257.1518 192298.7168 0 482498.8569 274773.4076 413406.5484 0 495793.4604 321499.7076 1429054.075 0 0 510483.2659 0 0 0 0 0 0 0 0 0 0 0 729006.2518 0 979603.3253 820451.7908 0 0 2472155.634 2491681.794 173985.7198 321901.0087 285.1245_46.5 C10610;C11697;C11819;C19015;C19076 Pilosine;Levcromakalim;(-)-Cromakalim;Cromakalim;Schradan;Octamethyl pyrophosphortetramide;Difenoxuron M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA 285.1245 46.5 3;3;3;3;3 285.1583_220.8 0 0 0 0 0 0 234956.6572 175068.2001 323112.4155 219476.736 263701.5543 294272.4195 370674.4503 251999.1417 298022.7819 247393.0648 279279.3765 290407.5181 258788.464 374576.1302 287704.8193 234719.523 326737.7308 359018.0985 475346.9349 515284.9493 278241.1702 253213.885 274790.991 0 242130.9284 337648.3536 388857.7708 339222.476 402425.9073 198206.4684 481528.5353 309720.1156 365800.0651 360353.3354 441983.1759 522933.1386 396140.9767 493394.3499 682435.1016 681453.2892 0 0 0 0 0 0 0 0 94018.24239 88369.52506 202695.6748 161449.2433 247029.4214 260445.7305 271076.4325 435011.3714 531720.8305 426655.9337 326779.9267 333038.9795 1144534.694 857850.6984 302654.3747 340154.3704 298000.7395 284158.1643 544808.0982 540473.8166 310211.9474 282378.7111 302455.0815 462603.1031 270507.6164 396252.6452 288644.6838 466178.2713 298419.0477 321667.8479 263624.5613 322389.5938 255760.6098 412326.5433 335394.8607 263277.3551 276142.4939 422602.6002 480842.9311 519542.1461 0 0 0 0 0 0 0 0 0 0 39100.40542 55664.37152 153854.9487 65632.92928 171907.7354 361273.2539 242875.7093 252831.9074 273116.6376 258353.0578 278972.5279 508377.0726 255105.0496 243225.3838 412068.7643 423149.1739 377941.2469 464015.7803 361315.9976 514935.917 440719.935 343141.1596 339675.3129 894999.2193 435708.1044 357954.1779 350595.0473 536001.3639 223515.8915 286579.3661 389958.4136 748830.0978 487711.2538 532834.7233 379581.7305 464242.8886 395174.1781 400672.1541 208220.3326 509767.5311 0 0 0 0 0 0 0 544930.261 263350.298 201915.3316 199896.5419 253999.7127 163365.3526 169546.8046 550590.5961 326202.6235 270576.0745 334355.5132 635126.1547 1099440.902 355800.88 464341.2677 306888.707 417182.4679 403842.024 249956.2296 283653.5615 209023.7738 248977.7057 378998.3899 330706.8343 288887.6066 285047.0602 440438.522 275816.2691 268868.8233 306850.0876 315291.7624 284245.1528 616019.3568 685714.2159 334554.2682 369000.867 231242.8828 0 0 0 285.1583_220.8 C20410 4-Dimethylallyl-L-abrine;4-(3-Methylbut-2-enyl)-L-abrine M-H Unique NA 285.1583 220.8 3 285.2053_194.4 1423721.056 973492.7983 441169.0554 361374.483 860615.3338 918583.82 848464.47 525948.2855 684129.7897 532771.3179 1021279.154 419575.4164 792922.1516 1016786.484 467940.5346 740099.3084 502791.5175 497686.7098 813640.1871 504943.2248 630169.4473 765323.3645 574576.4774 756690.6207 439221.1321 931451.6578 850088.4593 970510.642 659067.1117 385047.1895 1134246.535 1134687.085 667515.7039 212542.3039 675080.8397 186487.7987 991960.5721 879933.5816 539930.4563 661193.2969 1163641.684 566149.0881 864610.9129 521158.3809 701541.3422 1004716.505 1184434.715 299581.2193 834550.6198 859660.0047 432108.212 523612.2367 257596.9496 478334.6103 476885.1403 445523.3491 672511.2721 532114.8707 359663.6406 607118.326 834986.0865 1337372.076 2388204.887 1001022.104 1088447.609 1329895.149 641361.2081 407529.3864 818191.0069 717080.4738 412316.638 286795.3069 1113549.29 883081.4086 1022818.932 1300280.108 1052251.79 724153.6411 907919.6617 466830.5579 1068399.685 828716.7441 583559.9764 1039593.7 511067.7048 320567.3421 554465.0208 518246.428 758825.5171 355249.0659 463273.0477 760066.3373 672175.5244 773868.9229 567927.2426 654430.1342 608060.0198 514489.6448 496002.5735 338144.6422 604175.8985 849813.7096 759337.9992 804061.3381 711184.7524 858834.524 923715.9459 1480531.222 600504.6089 628643.9396 865840.6136 393356.9502 446136.1785 625883.3994 831743.4882 1206985.529 813307.5826 675284.7884 372212.874 835809.9577 1105675.632 760869.6596 938667.4672 1537267.064 623269.434 1036891.17 901286.1057 905250.2438 975233.4882 487301.9962 512595.009 1174385.753 741434.2169 620270.5218 477758.3887 758650.5729 757564.3552 714143.9358 764328.7621 382093.8741 724511.0102 596019.1826 548763.7433 808064.3019 223204.5025 217246.8301 884811.0432 319712.6224 982928.7125 550982.4441 1083823.516 636748.5194 1652815.249 357532.7577 679369.1046 914511.2986 728031.9536 556256.3378 866109.1276 1335927.702 1031158.4 1082321.912 581249.8382 824353.9792 1024314.227 1128640.611 921535.5856 562397.2653 1630970.824 859961.9893 379176.1289 812223.6688 778839.4957 515776.8967 873354.3432 1141815.763 513013.9584 1121811.877 652199.3244 886464.1924 0 854457.4071 708709.131 800003.5673 845012.3106 636629.2712 692762.5232 376552.6685 615680.2723 400030.9005 1164768.557 285.2053_194.4 C14987;C19615 23-Dihydroxycyclopentaneundecanoic acid;Hexadecanedioate M-H;M-H Multiple NA;InChIKey=QQHJDPROMQRDLA-UHFFFAOYSA-N 285.2053 194.4 3;3 285.2246_152.7 308462.2761 343098.8645 310464.2243 282966.5717 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212071.8362 206613.6908 280370.3853 229992.819 281158.1784 369612.8108 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281816.0426 286370.8835 200987.1425 215567.0683 231094.8349 253307.025 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 367048.1344 212918.2011 197806.8569 245046.2422 256928.6639 248110.578 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 227445.8696 221722.8863 259143.1932 254202.4207 285.2246_152.7 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-H;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=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 285.2246 152.7 3;3;3;3;3;3;3;3;3;3;3;3;3 285.2418_195.1 1814927.83 2132920.03 2020668.111 2056918.765 328435.4093 647816.7802 643853.1331 489819.875 1173014.842 561117.6476 537052.002 567281.489 721380.6943 534907.2921 554267.0678 709724.8483 579231.5608 651110.4928 669541.1427 795708.2322 765057.6978 863037.1263 617317.322 1327007.201 1025506.55 680657.9973 981678.6287 857294.3322 894398.1781 1192677.246 937066.3167 883347.5877 879361.9053 829730.3158 1128597.201 880400.2563 962206.4574 651220.5105 789582.1202 825188.8383 804294.047 499223.6884 673134.7881 770849.9523 891139.817 843278.9725 2155980.298 1983430.152 2294313.373 1375216.736 1828303.956 1899714.801 624119.0796 658287.0097 851135.4628 638707.1477 758788.3749 727326.6198 690015.9639 747906.9104 682571.0815 1623384.5 3355308.643 888079.1903 700429.6731 0 845133.2047 869053.7979 754705.748 742493.933 712064.9088 743277.968 869529.2367 868533.5123 764613.9115 743588.4458 1076777.903 595037.0274 675619.5139 830108.8995 759299.5657 872057.279 730636.1882 779008.0094 662079.0732 770224.3089 723482.6532 671600.237 1112365.564 739029.7529 718754.9224 887006.6305 865591.8131 899035.9222 1973203.967 1961015.359 1576963.985 2003254.768 2158865.375 2223441.495 489348.0555 672027.8824 730300.2649 655343.3584 0 623879.8288 652241.1092 0 0 714213.1291 602536.0679 747591.949 704427.7761 650033.5308 0 1608386.614 0 628994.87 743338.5712 751814.9253 536949.1005 874378.7399 835349.3792 0 730496.137 1001728.826 0 969276.3811 1028165.696 687052.0538 705847.5231 862542.1588 828224.3689 903894.6233 782425.6946 859920.4694 809342.4726 934010.2836 816266.182 1108774.663 938953.991 915451.0769 2050559.833 1871800.271 1987681.416 1643938.331 1836826.488 1777479.544 625472.4262 673537.9135 681648.49 643619.8881 2119669.508 635175.6586 723541.0041 668147.3857 1002849.844 969920.6271 935824.3309 0 688525.7894 760114.8348 462865.5959 930549.2561 826203.2327 388664.896 816366.8214 750981.1812 0 606784.4056 644601.7096 781393.3331 631427.3563 739146.9303 748000.422 848773.8325 724130.8185 913022.0406 880366.7114 779677.5377 700999.8949 622325.3895 730721.0541 932977.8486 830035.1444 844039.1596 832523.6595 1693549.258 1830533.669 1654489.422 2968049.233 285.2418_195.1 C11849;C13947 3-Hydroxy-palmitic acid methyl ester;2-Methoxyhexadecanoic acid;2-Methoxyhexadecanoate M-H;M-H Multiple NA;NA 285.2418 195.1 3;3 285.2695_285.4 34235353.56 31432754.29 34278844.89 34307677.24 12606957.56 13727671.47 10263475.95 10629050.76 11422839.8 11852196.87 11689227.85 12167799.27 12197642.14 11321193.76 11816913.95 10089211.54 10510966.9 12035484.65 11294691.53 11760194.82 11531588.77 11684193.57 12319254.15 13911000.76 15343079.69 15109097.55 13304272.77 11048901.3 10647062.84 11393792.84 11480535.27 11709179.9 11840936.15 11230036.94 14064503.05 10457173.61 12573160.26 10494274.43 10774869.06 11101295.4 11986628.71 13325691.65 11550392.85 9601675.593 12853143.3 12585317.24 37524760.24 34449673.69 25572766.32 19106190.51 35142117 36253939.52 4383665.237 7506741.074 12449228.45 11458227.54 10607251.31 10476968.2 12250163.5 11295279.59 12004224.01 11703757.77 13827973.72 12071306.74 13507052.95 14066284.66 16407628.51 20147999.53 13134537.37 13490514.54 14674468.64 11663462.04 10116699.8 9938167.737 14321049.83 12772335.17 12580963.94 16475524.33 11949687.56 13486857.96 12370438.91 13560251.07 11743900.65 12846264.78 12734379.02 12576568.36 13071561.99 13834099.44 13738913.09 12322619.38 13905225.9 13146687.19 10096445.07 8881611.746 40411079.84 39940492.52 16934381.96 28315256.06 34154173.19 32901354.74 6838158.155 9462884.102 11383857.42 12403785.68 12677382.62 13772826.2 12831857.67 14967842.41 13460165.06 13068543.21 11282313.84 11037203.82 8904341.426 11597019.95 11692419.32 13344821.36 13507946.84 13420135.23 13791344.64 13273379.3 7354725.05 8579045.298 12787053.63 15114232.19 12642660.79 13953632.43 11801948.67 12341658.72 14643028.61 10659549.23 13453004.23 13927690.44 13411786.74 14533779.62 8153269.73 16667538.04 15983270.95 14333278.56 15338395 15612430.15 5900414.911 8060085.907 38898525.6 35424866 23193359.35 20254427.61 30906822.63 29080750.36 8656899.836 9474608.341 11368038.96 11667638.94 13977177.13 12776652.93 12225458.67 11872243.21 12349048.02 14356298.03 14258865.33 13398268.98 11996256.02 10218936.43 13025674.66 16318203.64 12372761.05 14875031.96 13614711.94 12403035.6 10638830.68 8907381.317 10253472.48 9269466.016 10126604.81 11137804.57 10798427.36 9986545.611 11176061.26 11994208.6 10782601.44 11549114.33 10064127.43 12354167.27 12366600.97 11954608.86 14390007.08 9105129.525 11815888.86 36571003.47 36853541.39 27014251.32 37114371.42 285.2695_285.4 C01530 Octadecanoic acid;Stearate;Stearic acid M_[+1] Unique InChIKey=QIQXTHQIDYTFRH-UHFFFAOYSA-N 285.2695 285.4 1 285.8938_156.7 1128756.329 266357.0227 359719.5943 147890.8942 433172.0815 472552.4785 542933.3697 741990.4054 568654.0529 587403.4635 583701.5565 458244.1655 530457.7218 498048.5976 698124.6786 548926.6397 465219.2661 805393.6442 661838.4192 730596.7488 611446.7202 495497.1568 763712.3146 690072.2652 500318.9078 365853.0043 752647.4234 616908.9895 604980.2916 420838.4876 545176.4599 668740.3662 614748.4095 668462.6381 602844.3797 421176.1845 710663.9104 661806.0955 688758.0542 607448.7967 601512.7309 495255.1549 189557.7631 557089.8466 506460.3987 456225.2142 135399.5098 209269.2272 0 181327.5496 268197.2926 273505.118 707597.0752 765063.8535 666292.2764 802735.4387 734961.8372 764709.8389 765950.536 483631.5022 826739.3062 765767.394 638563.6245 542211.7957 654010.0936 529862.8797 663531.6806 423306.5719 628340.891 668498.3591 614847.637 606825.3005 768979.2613 783939.7459 593596.5848 520042.9389 520908.3745 576670.9151 567259.1535 536763.6213 597604.4613 585921.0809 375619.6346 369512.5082 649837.6287 336473.0383 614846.7392 392421.1149 660778.2667 522402.2384 670052.6719 390609.745 28062.25864 548308.4483 111675.9948 119571.8975 258516.5038 231780.7117 204999.043 248465.1351 752742.3669 754713.7989 207165.7553 697158.4563 628298.053 670655.8971 484399.258 641135.4861 608832.6516 519097.8095 546617.2395 707673.4024 509292.0392 194852.1746 681474.0417 629089.1311 759308.989 401968.4781 641289.3336 622194.5793 946852.6154 976065.3315 705502.1936 680534.2551 569366.4338 428046.1099 675211.5815 354694.9015 434380.5154 505733.3123 403720.2197 622696.9123 571407.5628 711639.0705 408930.1574 418710.2329 639080.8673 702427.492 565913.3766 600008.7431 625507.2788 410847.3092 141224.9214 265580.5883 206184.5359 185845.9791 266770.0843 156441.303 546428.1821 828963.6284 588090.651 862192.6001 750376.3081 859216.2978 686148.1896 596799.8741 611526.3903 348735.2869 738325.71 495818.8727 629027.7784 538952.8404 523435.6538 588043.8961 545978.8866 620906.1941 495212.0195 907846.2092 916279.7064 433565.0284 337043.9971 371300.9364 637500.665 496274.8932 415841.7146 373471.1969 482741.588 579152.1368 672850.9006 519428.1815 353201.6619 580125.9839 490127.583 510971.6271 509019.1292 598059.3746 583880.4673 276646.2588 225658.7469 211295.8623 342851.2133 285.8938_156.7 - - - - - 285.8938 156.7 4 285.9878_29.6 15041921.57 117086083.2 90558544.68 80563815.79 14183268.93 13831636.62 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 132398820.7 103180305.8 43506181.16 95240740.91 82192093.42 79834760.07 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 128458615.1 107589650.5 119606999 103727101.8 93189879.04 91156665.66 2933885.885 2759449.339 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3220397.439 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148904224.2 120085088.1 106575083.7 108674790.5 87887195.52 82841828.93 799852.5299 833017.4167 0 0 0 0 0 0 0 0 0 1071292.349 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 149034932.6 110763625 111141463.9 8300302.639 285.9878_29.6 C10971;C10972 Isoimide;N-(Bromophenyl)-3456-tetrahydroisophthalimide;Imide;N-(4-Bromophenyl)-3456-tetrahydrophthalimide M-H2O-H;M-H2O-H Multiple NA;NA 285.9878 29.6 4;4 286.0136_35.2 0 0 0 0 0 0 698547.8823 739291.1257 1074652.699 2569664.343 0 699980.5581 1675274.686 0 2172772.084 2608409.684 586324.3209 1452281.882 478533.1085 771131.6308 384323.1959 0 1403287.701 935077.9111 0 357128.1966 953422.5103 1221486.886 706706.6051 1964353.563 1354010.579 817391.7649 959910.6088 605632.2576 0 1025971.104 688481.3736 1288050.562 0 779887.9796 606149.8678 655762.0068 0 0 0 0 0 0 0 0 0 0 0 0 0 1584002.361 0 0 0 718167.2812 1290225.514 0 1761931.541 0 326065.0611 847045.5638 571339.6674 1641547.849 0 946919.066 1001718.066 0 0 0 0 731623.5644 1474151.521 1698980.862 1383662.349 1393341.125 900472.4626 1265287.886 506561.0443 868715.7074 1557116.313 661397.6864 971981.0562 0 0 1299447.075 1144322.845 0 0 0 0 0 0 0 0 0 0 0 879186.5739 897339.7079 1808683.952 0 932879.5225 0 0 2603232.639 1297712.963 1627952.812 686812.2869 1766017.775 723177.6127 0 0 1154572.437 0 617506.9875 0 0 1125793.442 680829.2777 1092071.115 0 971251.0288 667865.4421 402266.4622 1621572.785 1622614.571 982354.706 826633.5705 388254.6752 1374496.213 0 0 708242.4797 0 0 0 0 0 0 0 0 0 0 0 0 0 0 68208.11112 0 1396664.96 0 949583.6093 1505131.907 0 0 0 0 585859.3759 1437019.6 751166.8541 1604034.871 0 0 0 0 954174.09 946854.6421 0 0 0 899505.2886 0 68569.99498 1704172.938 0 1587480.873 396202.9856 0 0 2788492.263 0 0 0 0 0 0 286.0136_35.2 - - - - - 286.0136 35.2 4 286.0584_20.2 110431.3676 0 0 0 288594.0654 262704.6183 38861.19696 105799.1431 177034.7971 177021.0999 240944.1446 139050.7925 166141.3354 270247.4809 98565.4104 140261.5708 99222.63603 20661.14803 124874.5089 46972.37197 445435.3058 178732.2954 518857.3036 110524.4136 252959.5894 234241.0572 0 364443.9959 100108.4619 0 48796.21442 85137.50912 195900.2191 60729.94878 76346.3193 120969.6488 447177.9102 85066.66194 105418.2215 37351.08942 56381.58532 95279.28225 171100.6377 89505.70979 217031.0975 248401.046 0 0 213407.3826 154359.7898 0 0 87184.92814 98378.71973 116110.5362 178779.6868 102671.1227 104451.6053 100291.4263 188695.8173 81070.15483 130514.8823 242829.6199 119603.5388 96624.81656 0 0 101326.3402 0 0 90759.85586 116886.0487 80964.51018 99794.15627 127426.6266 142370.6353 0 692357.7288 99685.82003 109792.7165 106641.8814 111585.6476 216381.7829 155335.9935 84451.12031 128192.3821 133651.2501 98212.85089 85467.52957 109798.7726 424853.0087 192180.7452 192654.4639 168386.1367 148729.838 156151.8798 417184.0141 381258.1418 115750.4633 141441.3684 47526.62549 217491.3464 156483.3997 0 176783.5941 0 0 59288.36889 53611.62049 236587.7436 142344.8128 0 217850.2853 198018.5141 127659.5996 92641.05518 44380.47577 195123.6746 183727.2324 601815.2195 29409.48998 0 61372.01709 79378.87299 151424.3231 186768.4044 66019.66597 76389.92472 251068.8334 97694.82989 143636.3566 45232.49171 0 47101.4128 181717.2807 61388.45299 47258.34915 87876.23423 258647.9049 128719.4502 301879.6286 207162.1774 209651.9515 228386.7588 577518.1849 127062.139 0 0 122873.7517 0 138052.1654 37988.86382 56667.32883 44746.9488 106109.8754 109006.9031 331480.4023 0 0 137626.9507 314439.4854 221620.5491 0 114545.4706 88761.83402 125011.0506 64443.32481 31404.99564 31437.99805 131050.7158 142403.0952 95121.64504 0 174774.192 209662.452 234302.0051 133324.0653 114866.9634 0 196914.0932 308502.195 155025.2815 69440.38332 161859.2496 78296.02952 192915.6382 208982.6473 63067.77546 0 0 822917.691 286.0584_20.2 C11500;C13752 5-Dehydroadenosine;Phenylamil;Phenamil M+Na-2H;M-H2O-H Multiple NA;NA 286.0584 20.2 4;4 286.0631_293.5 1204066.989 859900.0486 1290401.78 462770.0182 782767.4702 772366.2318 627894.7593 638956.7129 499771.4086 762438.975 1169382.792 626560.8205 455711.2213 1171706.687 785563.113 404006.1261 758969.6619 495698.1152 663639.0486 706822.3029 865138.4165 832322.4491 487495.2401 787656.0478 1049823.275 1327130.664 632095.8179 800919.4919 647713.0877 554838.6016 921248.2797 627010.2319 526296.5098 804288.2905 888952.7539 1193232.422 1759073.103 671386.7048 619039.657 842255.5134 2041796.212 1223834.837 1131126.088 612451.7146 1417230.057 832499.8013 480096.9277 1230489.342 1857958.802 767808.5577 536005.2625 1400554.017 649396.7033 670525.1763 651860.3888 644484.8985 992791.4348 734670.8565 355242.7797 1082363.24 669411.4942 564610.759 735663.1939 714598.7541 670003.0052 1035943.784 1496677.372 430961.4843 663707.5884 687243.4966 608262.6376 398665.4125 1402738.928 835027.4768 848629.3977 742592.5745 1885392.736 734064.487 999658.9049 653412.0436 631924.1358 592717.4335 909472.947 678944.655 1283816.931 1066459.309 881372.6405 535724.7194 1569486.281 780486.066 611553.8016 1178630.581 1174460.642 1765359.887 820302.3218 651154.6087 1812873.214 714650.2766 1271522.03 958276.9727 632248.3287 767648.1126 449530.0629 518280.0581 554716.3185 665372.3962 648267.4426 867789.7187 930842.0334 924341.0454 358894.365 986762.3207 860599.3523 902267.8024 730373.1136 280502.5408 588855.0581 1177643.169 1517573.31 1283347.451 1549757.538 1139349.527 790120.5659 1196033.415 557752.0881 972921.606 496919.1015 979742.6953 1321232.109 918809.2189 1270082.185 380206.1458 1390592.373 1082696.794 1048462.452 1057929.569 755527.6368 572206.1267 1481539.009 645354.7654 614186.4312 689786.227 1303990.012 1623434.283 1301183.934 1941144.454 1375407.692 779749.9864 522413.07 610673.0076 546762.0578 507497.6876 1138259.959 1319212.713 1164901.757 1419208.084 1467705.692 663247.286 555436.7475 722185.9719 496923.3135 487613.7048 1537270.605 624084.6494 476833.6092 561404.3659 769217.3203 943203.4375 593111.4248 470670.9779 853104.9685 559258.3792 832168.4237 682238.775 903444.7717 400240.9067 1774418.338 1119802.783 757874.7309 567851.9075 1254121.823 626844.7011 567189.9347 527199.0572 1372028.503 1879207.868 1818087.124 684680.9445 1104868.237 996458.2882 530182.5845 286.0631_293.5 C13749;C15270 Sulmazole;Cycloguanil hydrochloride;1-(4-Chlorophenyl)-16-dihydro-66-dimethyl-135-triazine-24-diamine monohydrochloride M-H;M-H Multiple NA;NA 286.0631 293.5 3;3 286.0637_27.4 137287.8076 3965294.788 477018.8552 466060.0408 71524.85559 166668.7539 79784.10259 45613.48753 61161.66721 57644.52946 76445.12421 50943.67368 66648.87518 63382.36841 45818.82375 66916.61751 77378.69944 64034.61288 56105.76596 136425.6974 67978.77952 49429.06739 68123.21946 85197.8324 102965.4551 43796.66457 152302.2641 40943.84989 69510.24553 93297.5412 65951.08431 47350.5414 66369.05425 59580.88025 73358.78991 75819.05003 81708.12314 68709.78655 71796.12085 91331.49718 80570.7215 76267.97138 70283.27602 94879.33471 75044.76135 50906.17969 480876.2069 507219.6366 4240235.966 4092704.979 535726.107 596447.469 216950.5948 180367.5537 49733.78705 62012.24382 79732.40498 84585.1456 73139.76643 0 50773.61812 46565.0016 71254.9259 86332.08527 92458.4038 73892.84198 77622.03299 51385.07635 70362.58027 47852.07618 59976.00577 35087.54337 171379.9393 69285.19322 49741.61121 45035.37801 64917.74622 60035.8606 34569.38827 69678.94415 42856.74022 60976.71603 58331.75821 55668.41361 27355.12008 78598.68396 52154.97385 46676.1047 152787.3841 73799.34325 60905.90737 62414.79693 44108.21487 32163.45858 793994.6391 1193534.277 3758526.431 3909735.568 517752.5483 548087.6435 76718.04571 280809.1129 72752.45378 107579.4302 472736.8481 53281.11539 36639.54844 60058.73867 70384.83437 285196.8279 56729.06066 251599.3761 57974.50579 50962.16751 54780.38025 230378.5921 48774.22335 40501.88396 24153.2559 62734.76268 85528.04622 126720.53 85315.62004 64858.11472 70369.82353 72129.27634 77117.87999 57894.90284 61343.53041 47533.78183 91904.92546 91631.54616 100647.3772 70412.58169 78543.00038 67710.8573 0 54629.81694 30096.1853 70518.56734 79298.54617 87925.005 608614.5486 560145.8995 4020415.066 3645103.543 536445.2473 552264.9875 58937.40199 110664.9184 66380.58654 65465.90322 64712.9544 76402.68878 60733.13057 39955.34463 68372.70702 442123.4566 40509.18335 91997.83554 38829.31918 45167.54454 19586.65183 22783.96611 57043.13768 69488.53912 204113.1389 68907.85792 86990.1822 48406.99134 45973.83856 80125.64018 59989.69554 37589.46798 70713.1003 26469.88166 91086.55 74216.89465 331723.3544 85030.68045 46299.686 54592.99599 76047.62041 82577.48076 49705.28441 52040.9208 76445.16108 363598.641 523372.615 4171127.32 66763.51675 286.0637_27.4 C13749;C15270 Sulmazole;Cycloguanil hydrochloride;1-(4-Chlorophenyl)-16-dihydro-66-dimethyl-135-triazine-24-diamine monohydrochloride M-H;M-H Multiple NA;NA 286.0637 27.4 3;3 286.0652_171.5 1980297.795 1176782.73 768406.1631 435904.8555 769375.1036 551344.3913 895193.6182 607940.2331 625622.0642 247228.7456 879360.1022 894147.4656 634379.8715 637039.0531 834408.3931 687361.6297 742475.0009 918947.4017 536246.0741 327587.3556 241011.3538 287539.311 517962.9721 497771.6103 296425.7114 640678.9677 937151.7475 317006.5025 508636.8843 1110250.124 901840.8703 661431.5906 583954.8135 640341.7618 218263.011 310408.3853 289621.2276 617449.3835 277472.8303 1220578.505 565328.469 375281.6353 693380.2357 363795.5767 843105.5539 937245.525 896717.9236 1122497.633 1274559.527 952442.8295 980897.9727 354254.8652 1209472.32 1294904.852 568150.624 380860.105 513979.808 773747.3023 1180496.124 223632.9901 714603.9314 188534.6955 180665.3645 1117404.337 166292.5874 460506.0516 774525.3984 115667.9388 129085.5131 907000.4769 655141.9151 635666.595 1002654.962 1086972.052 508412.1307 0 0 941453.047 1043863.988 522139.55 942172.4742 734119.2197 128412.6543 164667.0926 505983.9721 892057.8783 720372.9163 999617.7476 727700.2936 1312743.311 1094335.731 519124.3359 396655.2359 173560.929 921064.509 1006366.87 1049746.644 1261608.373 708117.8732 350421.1104 776721.3555 1086347.77 0 927794.6253 993729.7202 749895.4414 927668.5931 0 985059.4387 0 973949.8357 909833.4687 31403.547 913963.4621 424612.5123 1129387.5 646321.2352 238246.7224 528458.8378 500157.3347 923527.7444 917777.7309 1033960.312 1031350.617 993120.9017 355299.0177 1081875.006 1069817.125 480502.9304 550120.1903 0 1051328.105 0 1182011.2 1040917.291 908565.7868 1015913.232 311193.625 597915.4755 43959.11691 0 937552.2797 817895.441 776233.0496 1305424.535 958178.1004 641155.479 462614.4151 803954.8658 1122875.065 597726.8326 727836.1141 994258.7694 926218.1568 678434.4703 716034.4659 1203628.711 636192.2051 1073757.197 874762.6476 720728.3631 111655.075 124571.1067 513643.382 917084.6371 461815.2409 424334.6561 826402.3361 1144490.172 147540.4723 730792.9357 195310.0517 868459.5146 446585.4498 211960.3043 376585.798 1208509.978 210939.5177 669927.6816 527867.6641 535123.6249 470369.9696 865942.4056 0 482375.3185 662393.7395 674724.834 734236.1806 505045.4547 1601771.991 0 286.0652_171.5 C13749;C15270 Sulmazole;Cycloguanil hydrochloride;1-(4-Chlorophenyl)-16-dihydro-66-dimethyl-135-triazine-24-diamine monohydrochloride M-H;M-H Multiple NA;NA 286.0652 171.5 3;3 286.0745_23.1 0 0 0 0 932826.2555 1012481.116 0 0 318332.6125 297079.57 516973.3142 707307.5443 205003.8679 181958.8372 190403.4133 401550.7211 329244.9294 0 246889.6491 44264.13145 287474.451 407281.6631 0 128706.653 997496.6642 838672.7694 145640.7603 232059.6252 578314.7084 298961.2095 55241.09569 172006.514 492795.7242 75423.11682 120888.2105 212344.6455 373757.0253 206833.9449 0 403074.2738 89603.29886 245961.0074 0 109869.9186 795704.9548 789112.7391 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261567.5182 0 0 0 0 0 0 0 0 165211.9969 0 0 135295.7162 0 95414.2648 0 0 0 0 0 0 231240.4835 0 167119.465 0 0 623461.4717 213991.12 0 229621.4663 188495.7531 185781.084 740893.2922 690156.1645 1050363.488 736748.1403 458900.8911 500787.0521 0 0 99226.31015 0 0 0 0 0 76464.07357 268868.2592 263132.8473 0 99878.47206 114155.4191 0 0 55100.3825 95726.14876 0 0 0 0 0 0 419893.521 0 0 0 870138.9604 294776.5561 620388.6609 283449.4254 158825.5335 0 283503.0024 64497.91863 98164.00675 0 0 0 156927.5514 146987.2655 1051536.041 858028.0858 739920.8864 662156.2096 515595.9158 540049.8715 0 0 64598.85809 0 0 0 12536.35152 141661.5163 13307.7535 0 0 94359.88459 1110614.616 987148.1089 706163.1814 427814.2099 65539.9723 68506.6106 0 0 0 324308.751 478645.7802 0 0 387202.243 295653.0395 654321.6999 306189.6417 0 292774.7732 430807.0747 192222.0791 111504.0512 143540.704 65541.49268 534404.1365 127407.589 51834.90158 1265519.886 840779.7629 619161.6197 0 286.0745_23.1 C02517 3-Oxohexobarbital M+Cl Unique NA 286.0745 23.1 4 286.1583_241.9 0 0 1435084.952 0 292080.5507 288375.2608 265290.8638 351976.782 268781.3351 291978.8757 236428.1995 302100.7131 312208.6557 296434.4868 291150.9199 273301.127 246643.9925 284172.624 284032.7934 286760.1514 305316.3754 312205.3474 357893.5565 303175.2472 261861.2651 421979.8532 312661.2304 289013.9822 278737.5372 296697.6065 248247.4126 310873.2075 292585.8375 300926.2686 336447.868 266926.4846 323655.1342 271566.4779 260250.1257 255966.1048 240799.5594 236915.8421 247808.9533 192917.0688 300677.4848 270104.4323 0 0 0 0 0 0 415280.6457 436558.6042 274814.7745 502150.4156 280597.7626 349965.4529 260487.6687 329175.0074 373297.4663 280380.3679 0 1004205.077 626358.6294 185100.0951 209183.962 190679.05 151806.2039 293907.9522 314473.7805 273633.1873 372065.3222 300306.2902 372286.3281 342956.8208 174951.1568 323001.2866 229073.7723 442281.6463 870566.5555 528002.3298 286931.0988 214859.3362 187078.3147 243340.2097 284201.0257 272436.433 259063.0473 310856.7948 270802.7226 323328.462 390953.3834 222580.8207 0 0 0 0 0 0 445805.8886 381020.1827 412185.3182 0 426388.7245 305032.7248 0 381935.6532 221947.2506 202155.4469 170110.8584 231118.9722 136331.4703 198405.9314 514837.6989 255094.204 257547.9373 371351.5886 262343.0971 239758.6545 314422.8207 435660.8415 283163.529 377679.3391 364659.6919 347117.1437 150477.5888 1036722.836 351410.8933 247580.9929 460157.3357 549151.9623 138964.1571 174592.9205 240582.2376 498818.6661 340989.0497 573063.6671 419032.0622 472374.9536 365628.4798 243908.901 0 0 0 0 0 0 280326.6947 261210.8811 231455.5456 139577.6697 791296.0784 245205.0323 242596.3744 229776.6014 200391.2246 322989.7968 364346.8036 305859.2994 246968.7586 241619.1312 322556.5727 185910.4916 266346.3051 237930.785 199335.301 262205.4661 211421.9007 0 417153.2591 0 606013.2838 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.1583_241.9 C06935;C07218;C08071 Cyproheptadine;Zolmitriptan;311C90;Naftifine M-H;M-H;M-H Multiple InChIKey=JJCFRYNCJDLXIK-UHFFFAOYSA-N;InChIKey=ULSDMUVEXKOYBU-ZDUSSCGKSA-N;InChIKey=OZGNYLLQHRPOBR-DHZHZOJOSA-N 286.1583 241.9 3;3;3 286.2727_287 1882166.826 1733514.076 1636846.159 1793172.14 381097.2855 362152.2856 1189049.664 972615.2995 834241.0342 543688.9736 819406.8049 626145.8019 404631.4358 1229936.887 3163745.984 0 867542.7745 705588.0354 694922.9264 943733.4504 3838657.542 762856.8731 1239718.73 1076344.441 457572.1386 431542.3065 1208185.748 1778797.138 1145441.376 2716263.732 839985.1557 1782932.406 655933.1874 2198880.118 1005417.725 0 2374885.594 687851.0114 0 1482645.717 1030125.109 2368299.186 1159519.73 449765.7279 485402.7992 490875.2152 1706041.086 1227983.28 1232528.334 567437.5493 884854.9423 580229.9145 711537.716 721801.3053 344356.5077 788737.9665 599233.0808 1304217.152 2784355.36 953011.5662 2226820.518 1015254.059 0 1423519.292 2123875.305 1371470.512 1178160.716 1106536.965 1879424.662 1005594.051 2084120.274 0 0 744878.3429 1169465.113 3164817.461 0 1483957.667 539028.1258 1122331.423 2154584.752 0 1835083.137 0 1254799.552 1472965.052 770676.9167 212840.4345 0 1102809.46 1676500.186 1431407.41 1006199.439 1440803.125 903201.5185 649270.375 411969.3364 598729.2171 605331.9822 650195.8785 258504.5156 1078665.553 0 972730.7969 1477238.82 2692579.065 575636.0491 270205.7219 1541353.289 778916.6394 906143.8978 1685573.872 0 1160564.424 2065164.882 1844367.097 2025612.388 1667197.341 0 1511365.315 352085.031 612472.7689 2222600.568 1016858.833 1871581.999 1616635.244 888029.996 0 2178367.786 1227125.102 477721.2551 0 2706294.037 2762367.872 0 745754.2268 2087199.904 0 615816.1887 0 360464.183 484767.1457 693367.185 626966.0546 635207.8571 455645.6169 673017.8403 531915.9751 913958.6007 1060048.237 0 2138412.314 157032.4707 2875446.119 1713728.162 1702919.372 0 1511286.486 0 0 0 845718.3197 0 653600.532 0 1582205.717 2268107.362 1406004.572 2045013.333 0 0 0 1778308.706 1707958.764 0 0 0 2123400.126 1195751.016 2057382.449 0 0 1312532.188 1042626.184 671688.1585 591421.4328 3093642.071 715382.4108 518045.1094 207618.9558 601634.2092 286.2727_287 - - - - - 286.2727 287 4 286.7705_29.6 30472388.27 28543122.81 32214783.12 30340772.04 14985962.38 15429573.85 26065794.58 34637136.08 15479785.73 25122140.83 26961015.4 21435388.08 25811692.62 20749699.6 27280967.93 31521100.45 29734510.12 25705537.57 29497302.15 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924227.9312 1034733.302 2806529.42 1918210.604 2793806.643 3566259.784 3972039.601 4160953.017 4251237.227 4190074.145 4549243.735 4265330.439 3844400.953 1678468.373 1303430.862 1733569.574 2029925.96 2246814.384 2319349.943 2505236.508 2634381.502 2446200.495 2432817.67 2487062.191 2581865.126 2412554.98 2328443.079 2520797.37 2476135.83 2460640.721 2497314.975 2472036.793 2516237.117 2415855.225 2504093.535 2320574.715 2389665.937 2416444.488 2348930.714 2445267.366 2302752.13 2290214.343 2183640.952 2250389.283 1328757.808 1231299.261 1002186.4 1517066.981 389499.8704 304064.971 354277.2934 659438.2043 1713854.659 2411396.017 2522045.553 3010941.504 3115255.812 3092615.029 3150076.056 3072656.241 3156967.43 3007241.924 3252845.514 3037000.434 3150482.419 2974083.401 3168092.364 3049391.473 2988312.811 3261815.047 2551309.04 2657492.616 3004088.415 2978756.236 2655013.468 2844109.136 2861219.356 2422853.43 2593986.525 2648871.682 2612646.296 2592181.737 2506136.958 2510363.13 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11783645.17 13533482.77 14017956.11 12338318.98 11091787.84 12145415.6 8922027.47 11935261.9 8306171.086 12398647.44 11858683.34 14186076.92 13999750.61 13210381.41 11984285.56 12754664.28 9066110.639 12336548.71 11001701.13 13137744.54 8488873.841 12698577.83 14044482.25 13984511.2 1049839.073 1150370.179 1459748.684 4111641.698 2466952.318 2022028.2 12574519.52 10693037.23 10214709.99 8699329.692 9526807.002 11778463.63 6975328.77 12376239.57 12150368.58 15474195.6 12235719.95 11258463.58 12493477 11308164.12 9598671.334 10528151.65 9304487.247 14707059.06 12950624 12646692.87 10498551.58 10603944.39 11784028.26 13219433.06 12913046.86 10959301.93 13757600.35 11466558.71 11682037.64 10054639.81 11994418.49 14546998.72 11934343.39 11675716.85 12986302.53 11506292.1 11689821.94 14352455.13 11827125.58 11554658.88 10793515.16 10737598.77 1290980.518 1598522.28 4744931.82 1275288.397 1928544.78 1727802.581 10364077.91 12040818.09 15295069.86 13516787.34 9961553.38 14335598.86 12341843.73 12572771.8 14741461.43 10536827.1 11201542.75 6754151.96 13758282.65 10802303.35 9894249.027 10489603.85 11742773.44 10320701.61 13532688.63 12872260.85 7500615.988 8788875.548 11864844.59 10398457.58 9926703.327 9609860.278 13869253.09 11763378.57 12814799.07 12203668.03 12589542.45 12422811.92 10039000.29 13264247.25 13145524.34 12393555.86 13214500.16 10065579.13 10145714.98 13981895 14346857.5 11864437.68 1080528.967 1531480.491 3894645.047 1924461.822 2182530.978 1876030.848 12225377.32 11967252.66 13434806.87 10510303.06 10369801.69 12980087.89 14733729.8 12474499.08 12447379.78 13565759.67 9133465.132 13225234.67 16551756.16 14009264.32 14495357.02 13761709.35 15185382.74 13622843.07 9642297.349 7145820.523 10888187.14 9451265.745 9861916.842 10829024.26 9316681.057 11249115.64 12125635.62 10781823.97 11333019.9 10683008.68 9043865.424 11101206.5 12797833.3 7806594.305 12317655.34 12701425.83 13076463.93 10071307.8 12627603.41 1076481.609 1168294.685 2963855.535 11679455.36 286.9357_76.7 - - - - - 286.9357 76.7 4 286.9433_24.5 3022599.852 1237414.275 1960533.165 2087935.44 3169756.22 3007082.388 3338949.224 5475717.607 2102213.593 3396647.713 3068772.253 2090750.588 17242502.88 2731736.82 4167276.79 3948287.083 5245391.31 3685251.672 3753859.325 4163316.707 2757537.335 3469068.421 1978226.129 4778871.362 4016325.001 2964647.54 2960387.44 3995438.267 2702079.789 2149212.284 2679811.682 3851065.505 7018089.153 2889395.293 3223438.746 1799048.6 2962353.946 3150000.388 0 2643264.926 6114201.872 3581824.599 2170270.138 2807527.51 3441137.98 4161555.595 1356320.068 2483759.409 2018598.605 2939601.242 3578789.002 2188542.607 0 0 0 2464425.548 2544673.32 3584667.587 5155726.921 3134114.06 2998669.784 2765576.696 0 0 0 0 2205569.02 5604366.983 2360103.025 4551811.436 1968314.706 3423010.318 0 0 2932109.085 2771763.393 2372310.512 2467266.597 5339859.896 1921049.781 3796709.506 5090006.839 5356851.14 1884961.354 3155535.076 11949204.63 2506672.384 3466548.088 3569561.71 10065017.55 3314659.408 1988488.368 2208870.516 1420674.308 0 1902404.826 697191.2761 0 680071.2569 0 0 0 2063275.249 2024869.094 3953925.878 2697958.973 2179591.135 2750191.242 5731733.355 2893212.855 4141545.302 1828424.6 3142542.749 3837020.892 4901825.303 2084323.253 3397926.778 2537695.65 2147328.562 2284485.578 2674419.609 0 2651223.262 3515894.113 9793690.826 4178569.535 4888337.872 2126259.279 2715998.234 13435753.71 2702190.444 4773906.318 4498908.221 5626639.525 2578069.675 4080895.605 4254245.809 2603454.163 2287650.561 0 3981118.844 0 3710154.012 0 5870481.925 0 1462079.187 0 0 6644474.183 6952025.012 1685110.716 5125532.369 3047839.204 2901847.312 3226413.255 8514915.816 2298264.467 2824850.697 2599193.925 4558159.419 2794645.374 11338702.99 2279673.516 2775490.156 1369705.344 1869568.702 0 2039150.382 6216709.565 6099638.804 4436856.013 2441395.248 4086281.071 6578978.005 4445096.462 2302555.918 1879235.167 5709975.346 2797180.897 3470759.131 1750083.488 2644683.729 3731139.032 4542985.629 3271609.684 0 1219881.198 0 3674406.926 2313245.412 286.9433_24.5 C12059 Triclosan M-H Unique NA 286.9433 24.5 3 286.9493_105 2280097.946 720459.2243 480816.1063 185463.9254 331119.5418 628018.66 420412.8537 386404.1245 455706.2068 320262.0038 340929.8597 213107.4877 227986.1478 506789.1999 417975.7792 321301.0902 431236.3316 0 382545.6774 530528.0543 490515.6018 370809.1862 472789.6212 342942.9625 252422.4713 320120.6799 639979.3377 388020.1988 366625.3891 488862.9257 363758.2426 372058.225 442682.0414 403587.1774 286785.0185 591601.8328 502337.4974 501479.8953 518336.0731 446138.3763 531686.6052 550070.4027 523242.7571 468556.0049 573755.8794 592723.7818 466520.0259 418116.0863 479492.3386 349650.5024 408424.3015 351980.7063 450472.6605 497871.3826 333600.4007 346569.308 445625.9865 356994.4866 461542.1662 451721.0193 339018.7124 475845.9483 469715.3609 2286429.608 916372.2152 744821.0496 448367.0427 555325.5164 443876.7039 509777.0121 446408.3835 303020.7456 481308.9007 548739.2385 406801.2376 296202.1782 400990.0483 468668.0827 402558.9904 496438.7329 444920.0317 379497.9318 417731.488 359900.2788 431380.0792 273483.2332 453826.4397 376556.7827 298788.9673 493251.0724 479125.853 455329.4083 334517.7074 487590.3973 320765.0204 417509.4698 461425.4288 135696.01 438790.8064 238736.3504 867464.2726 854596.6728 549782.6558 650157.2179 420448.1035 510777.4404 756965.58 632693.6999 573824.1273 324228.198 475315.6706 672500.1055 671550.2096 468163.2274 484738.1526 417675.5 656205.5968 0 759475.3689 459687.3029 749824.6691 643330.7135 345967.1582 436300.7437 262929.5624 571588.9888 714445.4461 539115.2942 323726.2402 712722.2803 0 717008.0408 432245.6289 881466.8918 877407.5283 643711.8858 677996.1488 580739.5517 523015.0134 491898.4864 530721.9166 634849.3264 221481.6274 389072.4037 464003.715 456191.451 226792.1297 284610.4339 644079.2402 789736.987 289512.8236 0 715431.7587 722075.3556 294573.338 481798.9964 580641.6095 563546.8363 757190.0493 389663.7021 589055.521 586943.2584 542744.1311 760388.2063 516119.92 548052.715 520418.394 484214.3969 644595.0466 623460.6204 606959.5359 783749.4896 785251.2807 795128.1734 745322.0444 318696.3994 0 813903.3163 631456.5373 801453.423 852548.6747 390993.7326 712575.8119 613914.9242 734723.757 538806.4855 447823.4298 305375.6403 558363.0738 423720.0356 800623.7273 286.9493_105 - - - - - 286.9493 105 4 286.9493_201.2 376127.1685 0 0 0 155008.5705 75474.53104 456109.1585 435459.1364 514101.7567 316048.0011 290635.8342 316771.999 409216.9821 653558.0885 505901.5449 353441.7263 490943.8439 261680.6653 471457.5969 462453.236 638744.3434 127113.5602 451304.3016 368646.7361 387726.9537 442580.4701 573843.9724 455416.7993 454509.2973 214462.6108 357332.7534 297986.8118 354479.4741 341885.7079 132337.6293 136057.8077 276729.0638 340065.4307 712611.1089 520450.5799 620062.7728 686268.2383 675039.1527 450184.2932 464499.2023 532269.7265 125294.3376 0 0 117958.409 116161.0436 158672.7332 126365.0558 193105.6327 288190.8438 419601.7303 453178.04 370470.0021 463440.2806 268219.1822 340228.149 268231.8101 411578.3624 1591314.64 757681.3377 491003.8583 390922.224 355411.5133 349280.9213 327413.9114 354275.0059 330933.3427 375273.9673 528126.7257 369659.2468 342675.1476 236839.1847 424640.0125 289957.8088 367897.6603 378608.6577 326920.0218 353967.9619 395194.416 405156.8619 279026.9931 446848.6761 455882.7404 401348.393 196390.9809 298138.3234 296124.8813 494316.0991 221852.7215 200094.6854 162228.645 222475.6959 0 0 0 0 0 207834.4949 405654.8617 380385.9043 201750.266 648889.1739 469248.6879 274878.6213 508061.8719 430732.9733 538458.0295 468849.7645 305356.2006 306135.523 370669.3611 780402.518 0 467204.9591 402305.3694 853039.7579 431372.0694 502067.6809 450414.4175 248751.2892 394680.1587 589860.5656 500488.3576 293529.3696 538320.6034 377644.0595 355801.9235 557890.6851 432701.9578 228330.3719 589813.1772 577054.9504 351889.8027 381830.1709 426050.7924 566107.8189 588989.4822 0 0 134578.8374 0 0 0 0 69828.5427 392922.3726 296777.5926 369506.8238 458010.4589 425866.2372 278011.5556 226753.4642 302930.2028 363550.314 618014.2256 266895.1308 240211.2406 241277.4312 307911.9678 379427.6791 203640.3639 560193.7112 423451.7289 352464.7099 275167.9293 598621.2768 403998.8322 708663.7893 387891.8365 573915.6645 515830.2959 562248.194 691504.8279 625328.5364 670066.2022 585299.3143 455794.9299 586704.8704 548446.3103 678329.8561 752122.5684 397634.8805 0 0 117037.4471 0 286.9493_201.2 - - - - - 286.9493 201.2 4 286.9536_36 0 0 0 0 0 0 438159.9959 0 1863757.472 1432741.62 1200802.98 751796.2122 648398.9001 1294778.819 764468.1953 935624.9533 953300.3361 0 0 660430.5469 1557771.296 1445976.987 1057751.793 1680233.756 0 0 1101091.001 0 812422.6457 935720.4474 1404248.2 990354.8538 1079643.444 1502511.079 0 1614545.514 816326.4719 792379.9964 1172630.965 502198.2597 1128067.33 1915800.556 0 1330092.809 0 0 0 0 0 0 0 0 0 0 1249375.218 0 1294911.126 0 0 1514315.378 976876.0183 1214761.187 594127.5546 1171789.926 995760.6682 842448.3417 0 1548079.81 0 1402585.693 0 1006891.852 0 0 0 0 0 0 0 0 1052679.007 568689.0443 0 0 0 770377.5229 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1019379.284 0 0 0 0 930336.1222 0 1309751.912 0 0 1378016.827 0 1015076.786 0 0 1420046.899 577435.2436 0 0 0 760150.3972 1208704.635 0 0 0 0 0 1038875.089 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 678252.7604 0 646549.6549 599085.4742 955273.7565 799711.903 0 749324.6037 1242248.294 0 1611203.237 897178.7265 1414221.031 1231999.725 848120.9199 1040215.645 0 0 887751.7539 986432.9786 0 808457.1542 1154549.983 641303.6586 1761268.541 1334949.178 0 2440761.04 1697586.315 0 757048.9701 1138771.593 1442075.194 1223025.988 0 0 0 0 0 0 286.9536_36 - - - - - 286.9536 36 4 286.9682_30.3 364317.7368 3498722.865 1858000.894 1649544.13 2335467.323 998129.5943 0 1547219.309 0 3480591.987 217164.836 1156829.372 670185.4469 1096889.147 2059538.761 0 802338.3352 724964.2325 2873314.694 0 2088009.805 2854350.633 885789.1324 0 1005704.306 1298298.346 0 217936.8424 2726115.196 0 0 0 118786.1763 2543196.723 2303797.623 0 2712977.709 0 0 0 0 0 995462.8954 1054123.959 184358.0205 594242.9231 1234487.867 1426204.297 4830846.994 3370256.9 3121746.286 1985377.268 0 0 0 1952768.793 1101674.419 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137414.7037 0 0 0 0 205324.7104 0 460818.0706 0 177976.002 0 0 0 0 0 0 0 0 951380.1141 1077675.489 1035907.148 2958989.211 3155566.46 1096349.085 1012647.844 0 0 2005432.833 0 511812.9956 0 0 0 1059163.741 0 1867738.287 3160308.893 0 0 0 1822253.423 0 0 0 0 1805252.395 0 0 1029612.055 2657489.84 4450646.211 0 0 2716108.435 1674330.111 0 761872.8259 1585311.116 0 0 0 0 0 0 0 0 0 991756.2672 674854.5951 2849330.946 4041881.673 1299272.327 1302120.666 0 0 3225477.638 0 0 0 589972.4002 0 0 0 1394315.368 0 0 0 0 0 0 0 317933.4343 0 0 0 925796.9179 0 0 0 0 0 0 0 0 1178942.813 0 0 0 0 0 0 0 1284627.872 1194735.819 4173535.424 2882249.189 286.9682_30.3 C16193;C16194 16-Naphthalenedisulfonic acid;26-Naphthalenedisulfonic acid M-H;M-H Multiple NA;NA 286.9682 30.3 3;3 286.9911_45.7 0 6579003.433 5130254.468 4808006.272 0 0 0 0 1512600.981 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1308983.768 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7115899.926 6386567.503 7140815.872 5848586.77 4653908.904 4810919.302 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 8012673.317 6302376.055 8081008.968 6335198.162 5665222.749 5544419.877 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 0 0 0 0 0 0 0 0 9970010.186 7913824.732 6548048.04 7282332.217 5155672.007 4857329.669 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 9612552.97 7130320.741 7126879.381 644477.3827 286.9911_45.7 C06587;C18512;C19225 2-Hydroxy-6-oxo-6-(4-chlorophenyl)-hexa-24-dienoate;Thiacloprid;33-Dichlorobenzidine M+Cl;M+Cl;M+Cl Multiple NA;NA;NA 286.9911 45.7 4;4;4 287.0435_49.3 1369459.742 879307.4998 1730880.928 2070198.511 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1815051 1742207.609 1238759.078 1775190.242 1910544.817 1548826.125 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 1412844.894 1380441.961 1729480.51 2159216.689 1427738.84 1516852.624 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 0 1286153.793 1260220.08 1060979.988 2373635.567 1162031.138 1422941.776 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 1699256.143 1604461.213 1896702.613 1421813.03 287.0435_49.3 C14304 Furamizole;5-1-(2-Furanyl)-2-(5-nitro-2-furanyl)ethenyl-134-oxadiazol-2-amine;NF 161 M-H Unique NA 287.0435 49.3 3 287.05_19.9 0 0 0 0 216382.4571 202094.5118 26399.4389 0 1824900.782 63316.59956 17515.94688 289613.5784 172301.9117 113988.9154 17565.29962 244612.6593 811731.2799 0 11959.48714 20454.07961 97729.2735 64334.58194 142354.6731 107172.0965 222891.3149 228387.2353 443399.3278 348849.5805 37065.77098 213907.3627 33651.00052 88965.54412 316115.7769 199051.0932 21983.35631 437301.7428 450618.4263 85563.4957 20617.0533 129997.626 17542.70703 72665.54268 197072.3776 30488.03868 221426.0871 236919.7746 0 0 0 1890778.525 0 438873.9497 0 102538.4194 0 0 70321.64548 0 145386.5979 212718.6086 0 76660.09729 171119.4517 0 0 0 0 105417.4719 411667.0019 140597.2643 80265.40118 123973.3043 56967.99769 80785.99039 197024.5993 198986.5686 83678.34658 76036.78602 86010.63862 155277.1388 100747.2174 79703.37419 129070.1497 231079.4654 0 596670.4959 118881.6931 68241.68763 0 115680.5165 72761.89381 168269.8418 166505.4653 171918.9825 0 0 0 618838.9738 0 0 69226.2093 0 114701.9607 197743.7039 191246.1988 0 103506.9981 0 223393.9243 1255845.976 168895.7616 0 95223.82329 93170.24233 103825.13 0 0 84950.65344 67732.64986 111184.6895 69162.11716 0 80778.69063 88072.6392 1060127.216 133873.3063 82752.68798 235834.4817 154017.4755 0 90932.38382 74717.17414 195642.7373 80883.58708 192948.6399 71237.06216 0 0 0 91877.66692 119474.3443 108985.8127 0 0 0 0 0 0 68351.96379 31671.38776 198293.8649 0 64699.42518 0 127180.4057 0 0 43805.73514 95788.64292 195385.6354 0 71037.20193 241018.1101 89253.18732 0 484328.831 0 0 19578.32391 76801.22788 96943.37668 103186.5328 135583.8662 193771.6599 602451.5861 309235.996 44811.30575 11637.41991 137340.3753 76544.18511 311143.4764 70847.96059 57009.23582 871898.7053 116074.8321 241243.5122 104284.6147 1117345.021 1219466.637 174774.602 536523.2793 287.05_19.9 C00200;C03074;C15111;C15616 Phenazine methosulfate;N-Methylphenazonium methosulfate;5-Methylphenazinium methyl sulphate;4-O-Methylisoflavone;1-2-(4-Hydroxyphenyl)-1-benzofuran-3-ylethanone;2-(4-Hydroxyphenyl)-3-benzofuranyl methyl ketone;7-Methoxyisoflavone M-H2O-H;M+Cl;M+Cl;M+Cl Multiple NA;NA;NA;NA 287.05 19.9 4;4;4;4 287.0601_166.7 1001153.816 610710.0807 612143.5937 626457.7432 342177.1086 661239.9725 481265.9 563702.3404 601710.3674 490336.948 640108.8995 664281.1392 417111.0779 596215.4964 512720.3124 490852.8134 595191.8957 594190.3248 440955.2304 463106.757 320559.0188 705818.9232 531615.8814 760975.3432 699631.4235 733228.7623 660778.3949 338774.5477 658504.3387 716069.3543 552492.8245 695789.8394 688302.5794 552089.9932 665625.2215 811624.0387 703114.236 548141.9315 726274.939 712506.8148 809608.5708 552089.4687 747565.2038 727452.4863 567708.3615 561812.2327 611703.5215 716830.9573 766578.2653 739581.2174 622739.4024 587524.7385 471415.9351 591513.6493 687542.4129 772965.0894 767042.7109 590234.8355 696523.4453 795923.5217 626735.0682 713062.7188 763420.4988 792855.9898 560832.9264 752273.6275 592172.5491 641922.7672 544271.651 632614.0219 617144.7369 625233.3402 538555.7818 561890.9489 606486.347 703222.4532 700263.7729 695727.9019 653048.0225 365077.1455 691641.7194 764973.3717 0 675472.2326 614520.7175 664138.538 583030.1693 662058.7768 687299.6197 728255.2427 673424.5094 624363.6851 609797.6371 669539.0462 473004.7059 575532.53 621158.3516 573242.2606 586732.3367 722482.1835 461585.3638 650747.4795 740687.9325 715800.7394 596302.15 822978.0581 822155.0324 731435.8943 713120.0715 666878.1613 651574.7837 491945.5224 682263.2192 676111.5298 603505.9588 620251.5761 685985.1157 679605.1106 551925.2721 722499.2975 527981.2913 596365.9384 462015.1575 709452.6284 564567.0405 684084.2997 474702.0445 671577.1092 599292.0359 701045.3973 773578.623 581435.5672 616032.208 739842.3475 744510.957 686388.8495 667392.7469 674440.1963 708717.8951 733533.1319 536952.894 626547.1783 485984.4203 508205.7258 643984.7441 553099.9063 562734.8053 582028.703 548115.8857 284242.7732 629705.2568 515687.3233 531965.2205 502599.086 474365.2807 565313.8225 785570.4636 780318.5115 705756.6697 499927.5687 529537.535 716656.4461 626851.5745 762462.4416 782358.8306 579904.3896 530261.9422 595238.1475 667612.9459 642019.8245 681831.2088 502048.338 695523.1779 536374.3935 899754.9682 623565.8705 701859.6143 538715.9582 636073.2354 714878.7423 713513.568 618710.4995 715389.7967 822923.1518 727489.594 612882.991 635475.7058 602524.0392 612514.4081 798646.2967 895071.4844 287.0601_166.7 C07833 Ethchlorvynol 2M-H Unique InChIKey=ZEHYJZXQEQOSON-AATRIKPKSA-N 287.0601 166.7 4 287.1231_19.4 683779.4663 0 0 0 190293.9528 219468.2437 0 0 250151.9278 40577.90059 48062.8885 74254.94028 575706.0355 301291.2998 0 0 274659.4652 0 0 0 0 0 32852.7681 49890.08867 148605.0385 146724.3883 92248.5753 0 0 65361.52047 0 525371.7645 70536.88716 0 31045.51653 81515.31612 92724.29605 0 0 0 0 0 0 0 156478.4911 106910.6422 462869.4582 0 2191630.761 0 0 27104.27864 0 0 0 0 0 0 0 0 0 0 37512.60067 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 91529.50636 0 198000.6909 0 0 0 0 0 1112161.846 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 89878.38745 0 0 0 0 0 0 0 0 0 0 0 0 0 0 74869.37077 0 0 828263.401 106022.8597 82064.10519 0 0 0 0 89794.3136 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118638.4481 0 0 0 171811.8337 117036.763 184583.726 0 0 0 181957.261 0 0 0 0 0 188301.0856 0 0 0 0 0 0 0 234674.241 241024.4638 0 434418.8737 0 0 0 0 287.1231_19.4 C09667 Tiliacorine M-2H Unique NA 287.1231 19.4 4 287.1553_221.3 0 0 0 0 0 0 0 0 0 0 0 89981.19515 0 0 0 0 0 0 0 0 0 0 0 118565.4503 0 122699.7428 0 0 0 0 0 291694.4433 118246.8427 143211.0566 88692.82046 0 108457.8995 0 0 0 104628.9744 143045.2736 117529.3418 113817.0424 174714.7544 172084.4812 0 0 0 0 0 0 0 0 118211.7225 0 184580.1293 0 0 143809.3227 0 126071.6252 167703.095 156015.704 110622.0733 0 277099.8642 241628.6169 105650.8362 0 120708.0345 121236.0981 163066.0129 171442.0542 145610.7529 126579.2091 0 155141.5605 115943.5381 101601.8308 145253.2666 168742.8901 111291.55 119697.9219 0 143813.0816 0 160667.1736 0 151951.9221 1120130.582 139548.5216 174548.478 151631.5065 0 0 0 0 0 0 0 0 0 0 0 0 1530095.624 0 0 0 0 632154.1788 0 228376.4153 574212.1247 135347.6912 0 130375.7775 99500.40585 292520.6601 31463.28734 0 0 89258.23992 75975.68021 0 0 272147.9836 0 41238.4502 451007.4997 95936.29516 0 0 66560.2958 126249.8453 138136.7127 170374.9889 98574.67049 85659.56923 0 70818.26494 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140517.5825 426490.4706 0 0 196306.1229 534301.7537 0 92170.04807 0 0 153220.6962 0 0 0 0 0 0 0 0 130785.5499 92725.62122 0 0 0 0 239523.6329 268123.2973 27608.58306 154432.2511 0 0 0 0 287.1553_221.3 C06930;C06943;C18727;C19984;C19987 Cyclizine;Desipramine;Fenazaquin;Cerberin;2-Acetylneriifolin;Oleandrin M+Na-2H;M+Na-2H;M-H2O-H;M-2H;M-2H Multiple InChIKey=UVKZSORBKUEBAZ-UHFFFAOYSA-N;InChIKey=HCYAFALTSJYZDH-UHFFFAOYSA-N;NA;NA;NA 287.1553 221.3 4;4;4;4;4 287.1633_102.5 0 176553.5851 76035.73185 71926.68437 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 49917.53078 63191.30656 180569.2581 176144.6343 142641.4169 157883.0529 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 0 0 0 0 0 0 0 0 0 0 0 134488.9627 145876.9062 155813.1321 276111.4342 245981.9811 202181.2149 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170263.3588 203788.3607 310964.1441 317362.7444 213545.3306 243558.4415 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203493.9065 205837.9263 323810.0988 0 287.1633_102.5 C03935;C05141;C05301;C14209;C15385 6beta-Hydroxy-17beta-estradiol;6beta-Hydroxyestradiol-17beta;Estriol;135(10)-Estratriene-316-alpha17beta-triol;2-Hydroxyestradiol;2-Hydroxyestradiol-17beta;2-OH-Estradiol;4-Hydroxyestradiol-17beta;4-OH-Estradiol;D-Homo-A-nor-17a-oxaandrost-3(5)-ene-217-dione;A-Nortestololactone M-H;M-H;M-H;M-H;M-H Multiple NA;InChIKey=PROQIPRRNZUXQM-ZXXIGWHRSA-N;InChIKey=DILDHNKDVHLEQB-XSSYPUMDSA-N;InChIKey=QOZFCKXEVSGWGS-JNYWYMJGSA-N;NA 287.1633 102.5 3;3;3;3;3 287.203_172.3 0 0 0 0 0 270615.5152 0 0 270719.5655 0 0 230796.6256 331482.3752 0 0 0 235815.1469 0 0 0 0 0 0 222882.4619 0 312219.9664 0 0 224694.459 177731.6313 0 261053.0433 279096.0338 0 244141.705 227647.8366 224636.7238 183428.3826 0 0 215617.9778 0 319481.7012 270483.972 228959.8849 235644.4792 0 0 175567.5129 0 240080.7733 0 263806.1887 293883.899 212649.4734 250858.5545 403331.8286 208412.2274 223102.7623 209979.0185 288381.6094 304806.5971 322704.7972 301168.0805 0 203936.7025 208928.4258 289341.4395 258566.2223 150589.1224 301505.3532 228843.3307 191902.7591 281474.7748 270623.9937 237470.7545 163567.2996 349721.7087 271346.6281 0 248118.3489 131559.5314 267706.5953 252443.5414 281680.1278 220981.8648 295368.8089 239698.4442 285695.3414 254112.1426 216714.509 193352.3603 275917.2478 253322.79 281063.6357 180976.1619 210862.3828 367713.5933 0 308757.1784 205465.7901 278919.9557 319269.9177 170642.5459 135781.5711 274720.5359 168768.9738 273693.4424 230439.8619 179149.4919 196225.7214 159874.3865 273799.2522 273225.0904 155416.5939 281995.9868 200436.1323 284508.519 268369.4857 291811.8577 308758.8188 296989.8133 238055.2165 302108.7123 234509.357 119022.2789 281507.4571 248196.7193 0 234442.2621 267048.7494 298411.11 276188.7498 179345.5271 234124.9967 147837.6575 317063.1677 241008.7051 274009.5595 236944.6235 98810.96165 152253.7824 0 280885.5578 357550.9286 0 307962.0227 331036.6024 289279.0468 273633.6067 326439.7773 252333.2104 309156.6194 233088.1636 196180.7571 112639.2416 317142.0786 307115.7791 296062.3278 262517.1511 0 286308.1752 222362.2819 342383.5071 243505.2984 342756.0425 237099.2585 167840.0957 321543.486 122622.4054 183246.5903 73215.45674 218798.3601 301660.4234 192800.8809 189598.5145 259614.7738 231103.0075 229452.2183 152805.6137 209967.9646 145126.6792 0 290691.5441 219769.4357 197228.954 113245.7554 234333.4774 255046.575 201098.4855 0 287.203_172.3 C00535;C00674;C01227;C03772;C14491;C14682;C15258;C15335;C15377;C15395 Testosterone;17beta-Hydroxy-4-androsten-3-one;5alpha-Androstane-317-dione;Androstanedione;Dehydroepiandrosterone;3beta-Hydroxyandrost-5-en-17-one;Dehydroisoandrosterone;DHA;DHEA;5beta-Androstane-317-dione;Normethandrolone;Methylestrenolone;17alpha-Methyl-19-nortestosterone;Normethandrone;3-Methoxyestra-25(10)-dien-17beta-ol;17beta-Hydroxy-2alpha-methylestr-4-en-3-one;2alpha-Methyl-19-nortestosterone;3beta-Hydroxy-5-androsten-16-one;5-Androsten-3beta-ol-16-one;17beta-Hydroxy-5alpha-androst-1-en-3-one;17beta-Hydroxy-4-methylestr-4-en-3-one;4-Methyl-19-nortestosterone M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=MUMGGOZAMZWBJJ-DYKIIFRCSA-N;InChIKey=RAJWOBJTTGJROA-WZNAKSSCSA-N;InChIKey=FMGSKLZLMKYGDP-INNQQZFDSA-N;InChIKey=RAJWOBJTTGJROA-QJISAEMRSA-N;NA;NA;NA;NA;NA;NA 287.203 172.3 3;3;3;3;3;3;3;3;3;3 287.2213_225.3 8129259.484 4517067.761 3656637.928 2942303.093 1778315.099 1835907.288 1895782.459 1396341.948 1742087.565 1400643.326 1475996.641 1431543.68 1824032.889 1355198.428 1389428.98 1412766.801 1418864.808 1457961.967 1420232.326 1545937.785 1481008.762 1465303.39 1353810.154 2067785.138 1876162.871 1895983.25 1411266.661 1428538.375 1558299.194 1648954.769 1451134.865 1592948.369 1383361.781 1434476.229 1783522.767 1372658.916 2029908.018 1405471.042 1462884.288 1614098.03 1793355.611 1819224.4 1625576.747 1703889.485 2152629.801 2277040.28 4233105.374 4270148.307 4058081.221 1973179.1 4654738.937 2992493.922 1863267.189 1741364.309 2353549.695 1554177.173 1763731.096 1161631.403 1093935.724 1454411.24 1237098.899 1813689.419 2898608.346 3865022.992 2469653.018 1889850.617 5244378.354 3750037.882 1486771.199 1379169.397 1344225.114 1332236.657 2223295.588 2107429.638 1462480.716 1377097.081 1524664.452 1623103.264 1129165.108 1329852.446 1242200.984 2207924.859 1301993.392 1568585.426 1389556.519 1288968.777 1342254.529 1410920.639 1563386.632 1072105.228 1154276.563 1871787.551 1928777.935 1918961.015 5349124.126 5375293.09 3928427.092 3389452.295 5557927.683 4938854.375 1381926.105 1619920.401 1618061.382 1535963.589 1454801.128 1387189.342 1274043.538 1290425.953 1324037.241 2097810.917 1209655.769 1267933.844 1281607.105 1217491.476 1316490.224 2577831.367 1417235.824 1369736.75 1554986.51 1476264.74 1906109.447 1579658.814 1591807.716 1942496.085 1908737.694 1538746.908 1354914.857 3136852.471 1977640.313 1485473.412 1613271.94 2161059.248 1564331.253 1505410.213 1901570.694 2259598.297 1790874.162 2460596.089 1969327.132 1966921.379 1627630.458 1508020.073 6150472.731 5200649.387 4005971.213 3298404.829 3378823.968 653032.593 1720798.634 1887298.735 1545144.273 1566635.144 2259156.089 1900721.838 1742584.004 1537477.696 1587639.311 1826471.205 2757570.302 1808621.019 1532219.462 1480705.228 2212683.909 4135424.326 1825779.91 2367752.476 1808658.98 2029403.331 1948512.273 759148.3115 1176872.861 1234680.673 1132231.614 1611005.867 1392122.418 1003327.549 1121707.952 3435544.89 1195713.636 1017325.665 1075591.01 1200149.509 1020213.118 2552404.455 3003627.622 1454390.879 1423647.45 7043141.262 4499426.095 3148944.939 4695900.81 287.2213_225.3 C08285 1016-Dihydroxyhexadecanoic acid;Hexadecanoic acid 1016-dihydroxy- M-H Unique InChIKey=VJZBXAQGWLMYMS-UHFFFAOYNA-N 287.2213 225.3 2 287.8633_24.5 2489780.111 1029814.053 1532927.05 1654839.967 3698897.423 3345315.502 3435507.295 3989871.073 2937393.177 3940801.964 3731003.392 3325146.492 3144062.495 3959358.792 3559391.993 3317086.168 3161369.383 3392166.247 3783571.042 3549369.867 3030692.794 4456026.583 2603606.871 3492404.236 3539570.841 4048201.423 2744525.161 2434686.161 4207141.986 3481215.538 3626645.414 3592691.541 3210967.765 3177338.265 4447151.361 2996263.662 2720281.956 3709691.881 3697056.858 4031629.294 3786580.821 4136390.317 3818160.454 4141856.531 3278156.898 3977084.577 1625637.51 1649839.031 1163827.729 1049389.034 1807982.251 1479211.366 3018118.454 3188474.79 3462817.988 3641902.274 3730356.545 3579617.678 3505752.4 3510528.778 3480514.512 3554805.692 3776266.87 3399592.156 4359693.625 3468831.236 3289036.214 2606737.468 2823436.105 3992062.069 3564993.587 4724972.259 3269627.308 2936913.288 4164751.078 3604843.08 3338159.027 3717951.058 3444478.225 2834446.106 3977099.484 4385932.146 3652816.767 3824691.77 3631448.443 3130134.004 3260226.083 3538894.783 3346413.49 3668654.78 3991362.47 3712687.02 3376388.607 3514031.162 1523120.763 1288920.666 827893.4329 919804.8568 1567589.468 1810574.529 3168459.784 3191308.95 3430671.682 3961850.202 3044117.058 3829794.301 3535388.755 4794503.487 4850977.008 2649837.698 2922109.091 2694520.46 3752936.592 2762939.1 3146871.327 2943845.447 3958326.812 4494473.369 3283553.229 4272260.432 3150571.176 2863786.666 3444038.669 3755429.791 3214460.034 3268865.013 3768208.582 3657589.16 3433223.021 3495469.353 3963055.152 3089706.591 3321819.225 3255597.646 4151333.656 3124743.974 3809550.872 3482488.603 4083547.411 3613631.272 3346309.897 3351342.535 1898703.143 1659716.448 1229804.37 1663393.986 1616438.351 1672648.507 3506911.865 3045403.692 4002182.3 3663759.943 2854396.742 3461776.112 3522171.996 3473039.03 4028060.71 2894738.605 2974717.03 3253291.388 4606867.17 4458178.229 4083796.699 4067939.156 3423935.243 3507675.525 2984212.666 3138845.786 3177168.117 3205107.908 2788819.571 3301816.191 2321221.321 3591784.774 3986193.065 4294489.085 4079256.977 2686917.715 4463044.3 3636259.764 3438997.26 3369488.146 3933879.529 3553356.475 4074018.866 3336458.829 3349199.92 1574017.063 1542988.08 907707.3132 3137123.809 287.8633_24.5 - - - - - 287.8633 24.5 4 287.9099_203.7 3026967.191 1017978.695 788092.2071 625612.1805 1395348.075 2016192.173 3358328.642 4250951.585 4965267.205 6814438.293 4738443.847 6171259.104 5099796.178 5411897.188 4756747.399 5740685.475 6257436.041 5524669.812 5737719.932 5800644.195 7356713.806 7283296.293 5712274.274 4935544.009 10063694.56 10345623.07 3847251.493 3716570.407 8997085.882 1505300.858 3431977.245 7886398.639 9653450.758 4047104.406 5771564.121 1530588.615 3617939.681 3263700.992 6036574.264 7891188.505 6449425.793 8408237.93 12143378.32 6003958.037 13524026.86 12243917.4 3105192.191 1812960.33 739599.2131 0 0 0 0 0 0 3714452.892 5706840.842 6067625.225 6087745.564 6507113.224 6541832.42 6845631.706 3718323.113 3781294.964 4631191.019 6470604.678 2820299.971 4962293.34 2858803.964 7868618.658 3292964.966 7245890.436 9619678.236 6468384.889 5108913.053 4636102.919 1609704.129 6555812.157 6726313.784 6841207.886 6748843.836 9146254.996 8755116.561 6965052.055 6610777.34 7436906.348 9788543.945 7243639.131 9468245.317 9984148.721 9340626.303 4285870.103 10528369.06 10443073.25 338808.8503 785470.4223 0 0 0 0 807979.1297 0 324209.9482 2481822.995 6731746.751 7477720.056 3976636.703 4877818.313 1842230.034 4229840.891 6978077.581 8643815.701 8596492.445 4102304.152 6202536.876 8486624.413 8765936.137 8413970.6 6576492.393 6107054.7 8743041.573 8767752.018 5035778.425 8650486.939 3831207.869 8923832.126 8969358.689 4718737.427 8917119.632 6360054.53 9322903.288 6832820.486 4498017.308 3316428.144 9578862 9205789.159 9359518.663 6250542.606 9074556.694 9230022.767 9938259.763 10121000.84 523473.0508 463042.6988 384732.2455 208610.3709 147643.2198 0 203821.4052 191936.7881 2101410.463 1089006.711 5894339.967 6603911.038 6980013.421 7832731.587 1289813.987 837491.1416 2855456.059 7629217.945 5397924.818 8170351.1 8042943.14 5394689.959 3295628.329 7430973.044 5873654.528 5245551.666 7662540.694 9719553.03 9699510.182 6141883.158 6587639.531 9368463.303 9724632.599 6516651.983 10413781.57 1809052.055 3633432.222 6600140.839 10115983.5 7110960.193 9865840.968 9689800.584 10626015.14 10554301.02 10811568.19 2132929.576 818243.3173 499545.0847 198680.5664 287.9099_203.7 - - - - - 287.9099 203.7 4 287.9099_258.5 367964.3292 0 0 0 0 0 417244.6331 749087.2941 749916.341 928592.3751 880655.1626 766749.6351 1610554.048 748865.1487 541400.8405 505244.4459 680034.7117 857487.1686 867078.5208 1176092.626 911895.0339 1167640.436 687226.0044 670224.7683 1082566.723 1004977.535 835289.5059 792259.0423 881029.2555 570794.2388 735667.0428 1143192.884 861818.1164 861954.0694 1062457.228 1221991.876 813098.0633 1004626.545 1074190.951 943107.3592 987302.7537 1235808.879 1305457.7 2415595.856 1670588.414 1721463.278 0 0 0 0 0 0 0 0 80926.04671 204039.1997 261457.6382 865083.1431 380348.955 974509.8464 881645.7417 1088730.086 438564.0535 1921413.522 3184470.643 1462814.342 844837.5535 771799.2579 1062069.944 2332720.316 669053.4743 1519725.84 1198528.509 1338321.968 1582713.295 568550.2315 1280095.737 1356250.618 1276058.946 1894949.694 2158557.252 557336.4415 1324965.016 1255767.469 1302289.804 570356.9715 445214.5622 534756.8066 1255052.267 598806.4753 577631.1775 538384.6776 1029397.111 888297.065 116968.9363 17543.92688 0 0 0 0 0 0 0 363337.9908 871293.7038 1041583.617 2428848.051 380026.249 1404620.854 533247.0953 2379859.637 1611221.565 1612910.584 1385048.175 1525201.559 488800.3355 3363225.345 737222.9703 1669429.157 2513219.861 694592.6852 882655.0072 1232190.375 938573.3863 1380324.531 915534.1665 1654069.677 425601.7224 526329.2838 517961.1594 561074.4666 540387.7203 714483.5358 1231611.683 426384.2182 1429569.726 463849.5946 591304.795 432061.7536 623062.7198 926557.9776 616021.1923 0 0 0 0 0 0 0 0 0 229701.417 288401.3754 636550.5958 1184237.529 417491.9639 626165.2646 1105358.451 1721516.712 580653.816 1639016.637 794782.5243 787864.8486 1540541.613 1473510.434 1107342.915 1795361.547 638396.6644 1486491.5 1586639.822 738623.8992 1734779.65 545567.1548 1707632.339 674610.5154 1843397.889 702491.0528 567021.4247 419257.6256 586838.863 599346.4558 1665856.968 1794347.345 459166.005 668674.4605 2321291.713 749970.2263 242389.2525 27906.03686 30787.38043 0 287.9099_258.5 - - - - - 287.9099 258.5 4 287.939_183 0 0 63878.14443 0 310641.5529 353993.307 362075.2899 272537.9077 306159.9694 203022.1453 190324.1314 248197.9621 293655.1874 174713.0882 291889.9091 195792.5363 244403.1667 297420.2995 243320.8934 281923.915 241393.5215 233017.9075 300468.6493 203106.8298 260340.7253 269894.6465 242715.8796 240360.1381 239968.4361 258516.0806 97829.19509 186383.83 243829.2912 289016.1664 152708.2222 282676.1808 272323.4319 332177.5987 283375.7735 311409.2423 288647.1633 254056.0319 156988.7164 213084.1733 272315.2836 222909.0266 215251.9211 56708.33836 41005.91741 0 170487.9648 155810.9219 323345.8514 240710.4487 389040.8611 349949.5517 190444.9969 221189.1748 221456.9765 284804.8513 205699.2454 217877.6441 196372.2382 171228.2894 166713.9731 252589.312 237775.4658 275313.7575 325295.5407 250587.3782 335812.9497 264883.4228 236922.9121 216409.3787 242313.389 271153.9301 186274.7206 196337.0215 200929.5112 255583.1184 281014.6057 238222.834 295631.0836 227011.54 195477.8889 283360.9666 250898.5235 210081.9829 155345.9454 291049.0428 232663.2396 221956.9762 269900.0609 241448.8384 33064.66703 0 0 91195.55749 14707.16182 205181.2318 27952.21262 120561.7137 162959.1759 249824.7105 206977.3664 325570.4279 286353.3521 314452.6465 182158.5453 232490.0098 240245.5521 217833.9042 167609.9907 262526.5781 318396.7463 318571.1349 302636.9714 210405.4253 276436.2734 271316.238 257747.5166 204214.6304 298212.4547 260174.7071 250156.8631 205985.9978 269235.4497 267227.2667 242574.3522 192737.8935 231107.4543 223654.2082 259764.86 301470.1964 225058.1381 338427.3453 282017.7261 266999.6115 289628.3969 205240.6053 222997.0278 198284.4006 14199.94209 13785.51473 15225.23842 33129.23036 31545.8312 31084.06994 174130.4941 168654.3815 199014.8031 265604.942 346352.7114 208660.4827 270200.5417 251380.5956 195677.3208 284167.1688 296220.7124 196307.2261 310998.7659 191268.6607 272115.3185 180097.6619 245921.4159 112697.7899 208010.2579 274705.3809 295363.567 198459.4027 298039.3101 180225.3363 258995.3384 237228.3835 184986.2015 301601.3232 260843.3994 206709.4695 226476.9829 283398.752 222605.097 255733.377 328538.5819 265668.9485 282665.5557 271524.3589 227164.4603 93079.96365 32823.42148 0 129658.1607 287.939_183 - - - - - 287.939 183 4 287.9394_79.5 358508.6689 188575.9959 238913.4361 99218.4105 499202.4204 487416.548 364595.6463 321060.5773 396773.1729 393693.568 505060.1732 501639.6635 482328.8296 447015.9912 369895.5306 460292.0896 345124.8883 313052.9116 371394.819 308821.0536 425565.1065 518218.1943 374224.9423 414650.2873 533242.7961 521095.7618 404114.2217 472307.9861 474585.8382 385535.5736 422572.1271 396906.1764 396196.9131 496889.3849 376737.8828 366649.0716 415956.6006 466956.926 340027.841 380048.045 436317.6027 499041.9632 305054.0417 400412.5121 461913.4533 502970.765 146438.397 127640.2531 152384.1081 177243.7338 123835.6319 62865.48671 386233.9881 353715.5773 480453.4542 334980.2788 397079.7091 415308.7045 403990.8507 532225.1345 406382.7682 446338.2091 589861.5966 394646.1205 413255.5724 402771.5561 356747.9787 457996.5153 370601.5151 484509.7129 382481.0945 403416.6238 356311.2662 341797.2438 361573.0681 480655.142 340434.6009 373679.7547 391149.5037 399516.2147 437198.5005 374615.2695 487304.5894 428984.3056 437479.3633 443806.6936 399283.2736 461005.1642 387068.2423 460756.3881 400334.2171 356798.4006 480585.9681 490542.0123 56866.94086 0 240344.7275 173729.568 0 97909.52903 306963.2738 305242.2144 507921.6649 474310.8081 397116.5111 412625.169 410650.7314 436589.3283 465719.853 474654.6216 414668.1303 274063.1508 545664.658 410030.0345 360410.1376 337508.0951 385761.5027 420660.7637 369447.6917 435292.1594 355670.4514 328021.5517 399977.7724 406068.0122 308224.5873 425466.5832 468096.2696 428159.3241 453605.9052 375643.5057 481334.4836 422134.4209 416170.8702 371187.0772 521869.4176 419067.5885 405951.6813 352806.003 519520.8885 422095.3783 506457.1708 460876.5846 68823.82353 114253.2195 0 164893.3314 220006.2034 117167.5402 379663.383 349677.3139 463591.4897 323647.8797 305325.135 360893.9524 468893.9297 468759.8281 444012.6604 428293.0827 324951.5385 422529.5887 510686.365 524634.5248 599543.9816 519120.3959 446636.9004 394060.7831 479420.5837 336839.6428 341183.5758 400657.6225 298579.826 258365.9578 237160.0294 337003.7576 331612.8744 294562.2068 428368.7543 375314.6606 279355.408 350692.9736 452840.6945 335189.2356 306618.8959 443345.6647 439213.7399 454878.0805 335461.2702 198786.5456 201600.7628 758252.2329 403848.9206 287.9394_79.5 - - - - - 287.9394 79.5 4 287.9697_219.5 0 0 0 0 0 0 482622.8465 410347.1858 457215.256 608343.9223 425075.6525 306349.8242 499919.7858 337538.1936 222253.7701 310337.4056 293757.147 332329.4572 416682.7632 273143.9096 267549.8231 689788.2752 294317.4003 245706.6328 456171.1156 456171.8195 390296.6651 338637.937 354241.9754 399401.1323 290935.1176 577257.2571 382463.3252 219728.7594 294983.5808 479582.452 240415.1957 683027.581 523344.847 563484.2474 654967.4095 393821.8264 254405.6907 489533.9856 680276.639 524289.7464 0 0 0 0 0 0 0 0 0 498467.0595 740844.7624 741756.7232 736912.3007 0 731340.3275 794430.5546 0 502731.8076 455422.2269 324052.5378 421149.7553 404791.522 486620.9624 616754.059 408799.4875 507370.2474 454628.9149 465404.0408 456381.8561 472847.952 439644.364 572066.2355 289918.5478 372829.3977 541496.5826 403732.3809 514792.5861 529387.4398 413476.2011 362553.2233 392195.2579 461482.0175 493318.8819 491691.8964 563002.6455 604729.1187 421526.9265 498275.6904 0 0 0 0 0 0 0 0 0 712705.7863 271791.8102 0 516509.511 428836.6475 739419.0038 457420.708 506576.7881 266006.738 447863.6679 557243.8003 585021.9252 328018.6742 505701.7723 419093.5008 650684.3871 307804.9885 530797.7561 0 422035.2447 432896.9228 379214.9858 421600.5757 617451.4501 173809.5948 495687.3518 450131.6433 595705.3827 555959.0348 352885.9679 678130.3593 529571.9769 195024.4702 413567.0851 748043.619 372993.9829 441643.9267 415821.8123 512093.1099 0 0 0 0 0 0 0 0 0 0 0 0 441603.3732 337291.7717 380677.5423 513747.367 364812.8366 376774.6056 298728.8185 320853.5929 261724.9486 391884.2522 361568.6885 218807.2516 293417.3456 503357.1301 753240.6847 0 0 584546.5622 0 0 0 0 0 0 283710.7118 0 0 664898.6074 0 653018.0044 0 381909.0571 0 0 0 0 0 287.9697_219.5 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+Na-2H;M+Na-2H Multiple NA;NA 287.9697 219.5 4;4 287.9919_39.3 0 722037.0822 420972.4594 415546.7216 0 0 0 0 0 0 0 0 1546823.849 0 0 0 0 0 0 0 0 0 0 2853155.485 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 605096.2444 424835.3298 624442.6638 750620.4271 586401.9255 485837.6867 0 0 0 0 0 0 0 0 0 0 0 0 1084198.633 0 0 2123383.874 0 0 0 0 0 0 0 0 0 0 0 0 0 560326.3952 0 0 0 0 0 0 0 0 0 0 0 0 1403719.798 1055852.858 1110535.408 674238.8675 573042.8193 818449.6652 0 0 0 0 0 0 0 0 0 1538684.645 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1833353.638 1322738.048 844941.0857 932617.0568 807658.4922 852875.3331 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2298275.503 1181232.486 1378757.357 0 287.9919_39.3 - - - - - 287.9919 39.3 4 288.1185_24 0 0 0 0 3860656.113 1605012.936 0 3694592.822 3643023.195 4011121.367 1001376.247 2068771.808 6816698.047 3001006.095 1633790.792 2231471.207 3023487.772 2938220.256 3115196.307 706860.1868 2244359.077 997572.8123 4515713.862 416760.2974 2284170.07 3134600.047 0 4090604.345 807200.167 2414071.08 1372075.065 0 2906160.001 2264241.406 679875.1754 2481991.136 2527250.651 0 0 1188557.221 668227.3584 2855591.619 2033250.291 1627362.41 3114991.522 1985631.856 0 2773963.58 0 0 0 3458417.083 0 0 0 2433458.746 0 2636320.067 0 1788665.805 0 2822261.797 840766.4217 0 2448496.276 0 5754413.829 0 0 0 3011214.082 4546834.193 0 0 775441.8523 1400981.131 3086112.086 2169303.189 1840078.392 0 2610528.108 0 2350235.782 5864519.727 1311194.773 3006958.51 2976973.084 0 0 1809373.589 2987381.397 2373978.832 0 0 3426446.902 1745707.122 0 0 0 0 0 0 967565.1614 4496006.027 2890913.232 0 2946472.65 0 358106.0126 0 2933035.09 1502157.823 2818844.856 2434873.397 2202500.969 2979473.423 4171010.156 5182680.402 2946622.636 3478016.119 0 0 0 2344705.825 2859416.602 2246536.023 555101.2682 1431184.928 3382674.621 3861027.669 919117.0185 3072262.046 1695138.329 2557213.119 1147476.254 558981.8101 3297760.449 1851223.689 2605879.034 0 1069864.442 0 3170415.291 1919003.055 0 0 0 0 0 0 2485189.052 0 2435736.034 0 2961764.815 255027.164 3297132.73 3183659.502 3107378.989 1709626.854 3007108.244 1965394.251 7055687.086 2416684.774 1496661.949 4504545.482 2721572.158 0 0 3169537.727 5051788.681 881186.2586 1099873.945 1130878.872 3774619.122 2171693.577 2574636.581 1738008.977 4021866.479 2930829.175 1190542.451 2493474.217 358802.6785 0 2090559.67 4327562.212 1801147.633 0 0 0 0 288.1185_24 C18063 C-13(2)-Carboxypyropheophorbide a;C-13(2)-Carboxylpyropheophorbide a M-2H Unique NA 288.1185 24 4 288.2245_233.6 1678635.947 854049.5404 842930.2737 1546127.24 204805.5307 212458.0084 210708.7431 289110.0008 209171.9984 233479.9419 166500.241 217403.2663 222178.6564 203643.2389 184240.6281 147417.2791 180426.6644 159741.4905 179781.4151 169571.0026 285827.4626 176150.71 233720.4845 240709.3623 214563.376 224889.5961 168174.3677 148655.9494 208917.8168 192543.3148 152619.0744 194879.8016 138640.6988 150135.4102 217454.1026 170144.585 239752.3996 283465.4336 203172.569 185202.3025 180243.4056 180799.6293 164848.1846 187065.3915 272521.7383 282321.2445 1365918.94 311386.9714 1318519.405 1235235.416 1551013.369 1250586.773 266437.216 204015.7003 265951.2747 214002.0199 264154.0018 201377.5488 205886.542 153122.8676 181667.2404 242069.1635 282419.7158 351811.8756 224818.8926 208797.0271 625607.5324 470368.0012 193598.6159 150486.9749 192089.8101 251627.2998 250092.3577 251896.084 145941.5199 225111.5544 230156.1802 204118.3094 137353.0075 176067.9446 182411.9632 230207.162 182231.2679 191375.741 217865.35 170483.4917 157545.7079 196263.549 197403.5428 146701.7309 203437.1526 209253.9281 240655.5454 232703.0159 642258.6048 1243461.247 1106048.921 1695489.943 1809719.301 146885.3794 454016.4152 370583.6233 215301.6441 272223.1494 243983.6552 311842.5025 176747.5778 228848.8103 226125.794 199399.6561 152055.0525 168997.5531 168420.9143 338641.6812 213674.6686 330493.5622 349755.8591 229794.925 165690.2095 147784.5087 263219.8965 251520.11 248639.9063 247138.0827 199766.5692 360518.5009 174037.3757 326336.2105 276245.0979 304063.8594 317578.9901 223699.6399 229071.3502 448640.0064 248359.7025 258643.5206 210582.6035 270466.3234 217726.944 222424.2004 216436.1274 150278.578 723190.099 761570.3194 966418.4565 1158782.366 404017.4459 211532.1207 877397.9166 369437.7482 368697.443 172384.344 447400.8738 145175.327 261697.5708 225654.1954 145538.1338 203608.639 124778.7114 224355.8599 165830.6635 115781.0028 161452.3298 420525.2804 173250.399 121255.7252 123897.7158 201329.2062 189771.1821 116641.0815 282852.6693 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3363025.16 5780000.109 3194009.642 4307609.8 5718161.511 2126688.642 3934907.663 3042826.485 2010207.596 1892257.234 3547815.864 1419518.907 2452845.733 5488000.817 2584421.739 1882176.553 1548871.476 2790766.586 1905804.365 2008862.977 2077991.414 2328894.73 3116916.419 3972342.556 4221913.129 4206483.004 7144370.969 7971463.129 0 0 0 0 0 0 0 0 0 153227.2419 797404.5316 928240.0373 1382218.583 1698930.273 3840885.385 3805631.286 1436527.9 8348453.728 7325044.23 3798649.665 3919668.21 2661446.009 3925999.391 3309489.194 2785004.2 2959454.603 3806130.816 4013905.433 2660117.572 3651066.319 2479599.751 1904533.549 2486935.68 2333959.851 4361107.309 3822566.341 2424848.642 3255370.154 2379183.132 2110754.896 1384310.75 5019790.674 2321304.488 7255753.364 3839406.914 4383223.136 2844402.869 2898318.073 0 0 0 0 0 0 0 0 0 325562.6201 563921.1656 1074780.552 6369654.588 5638996.965 5819055.036 5756240.57 2009501.612 2813424.105 1244605.659 2006877.233 3029022.731 2520237.178 5573752.608 6234708.656 3829102.578 980783.6906 3265517.031 3195424.972 3201297.661 1279392.724 1431086.361 1949884.418 1345260.107 1524617.538 6960686.488 4901364.655 4241498.223 5906608.428 4188859.34 3954196.065 1373666.519 1832970.296 5023752.526 2991433.107 1110550.626 6589863.242 3777967.655 3676447.977 0 254571.8085 0 0 0 0 738954.6004 726994.3956 938893.3228 1175487.111 1404752.844 1646876.562 2747593.196 2233700 2771327.039 2832575.53 2391861.565 1974657.144 2382247.423 2607424.52 2021397.194 3577099.588 5224413.385 4413859.269 4283218.089 2520580.243 3369285.338 2030344.027 2626606.686 5588777.876 1803618.261 2204757.188 3254538.691 2953324.464 2437846.729 6071222.065 10740356.8 2046779.162 1492687.408 6023232.877 1527460.848 1874068.396 1898975.445 4053638.15 4073096.091 0 836012.4328 0 0 288.9074_263.7 - - - - - 288.9074 263.7 4 288.9143_200.8 722939.8408 0 85519.98212 0 65587.50502 218711.1932 0 0 348381.0622 0 585538.3834 382591.8309 344419.428 0 545573.9843 544114.6311 427469.3027 0 570264.6489 0 650750.8354 565153.9294 578543.184 385288.7752 223176.7642 543416.0311 0 0 380371.2274 0 0 768736.6803 486927.3785 593233.1772 315417.8292 0 563034.0138 650471.6439 930518.5344 869678.6724 966370.8889 770405.8621 380550.7253 662132.2984 757302.5115 706256.4756 0 124965.0305 57182.67492 6025.597314 70805.13049 27120.80249 133578.2883 140192.1904 206819.4685 404568.8001 488563.4669 371042.2995 304170.893 412531.0614 407832.2073 266448.2803 610117.523 1327986.548 1287496.204 674632.0832 753269.703 760429.9794 429808.7126 415600.5084 248604.2935 517965.2216 832232.003 619242.839 589015.0752 374923.9769 429765.257 723182.1983 771560.6109 623434.3582 655329.6852 673425.9262 478235.8802 686978.4107 424707.8062 618185.4202 686860.0561 668875.457 581996.1178 570185.389 686192.6775 620023.626 815851.0204 844734.4879 173937.3821 44555.67099 45817.64895 0 0 0 0 97440.17695 264547.6951 239611.1449 550279.9189 572432.2754 381871.2895 373174.6635 486605.2344 743051.3289 626227.7027 571690.6437 531801.7142 690591.9238 556634.4359 573551.9583 711614.8295 767013.2666 773145.2941 770809.3353 649504.8069 795313.9303 699829.3982 659152.1684 622117.2545 593875.5596 617160.9845 810305.3809 845277.8353 661967.4745 800728.9266 605265.5746 595117.8831 664252.0618 623761.868 706492.5063 923161.8204 590990.7934 0 846823.6851 707828.1668 873224.6865 249036.7405 154148.4079 108491.3929 0 0 0 0 158741.9644 347189.39 360590.0114 363483.1637 571625.6719 459480.1338 763434.5034 210031.8659 143942.9563 321112.6464 582831.1232 639251.0348 805084.2186 148570.1641 665219.5434 605811.8854 708236.4113 502953.9093 445889.6868 514450.7921 562948.7647 881039.7286 852889.6909 898442.4972 622838.5723 969924.5466 819882.4618 835223.2826 703444.7474 803174.9982 778797.5066 973072.6696 1001992.719 853940.1701 932441.3073 894713.5511 861699.4377 554362.3722 180391.5246 144440.4041 328906.4626 167603.3428 288.9143_200.8 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 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 288.9143 200.8 3;3;3;3;3;3;3;3;3 288.9404_24.7 2399378.677 3615274.292 3599696.03 0 1829818.203 3926868.019 3272563.248 2730004.652 3017007.695 711038.7278 2764004.258 1758509.624 10897189.71 2746073.118 2462793.697 2722896.948 2718170.232 2050992.195 2879660.718 1208139.335 2828099.596 2383171.632 0 3607595.013 0 527723.5844 0 3126406.17 2429703.483 2665532.291 3257661.358 3068373.524 3762774.868 2717993.434 4875828.234 2668273.288 3404357.956 2331550.838 409908.3061 3011689.678 2272881.767 2858937.538 2843193.08 2802765.101 438286.8466 2011252.671 0 0 0 1942174.751 0 0 0 0 161920.7622 4531515.307 2514747.973 2840766.503 3034123.474 4494293.209 0 847249.1627 1045271.939 0 0 0 3459893.606 2286071.177 799813.7065 583341.2156 3423078.891 2434553.22 173997.6525 0 3408216.774 4772540.698 3764245.361 2546810.102 3052453.349 3553339.19 2513270.302 0 2890385.407 4554937.139 3579307.776 5685684.81 4610436.253 3379117.22 0 0 3134683.646 4391970.576 2027300.987 0 0 0 0 0 0 0 0 0 2245309.81 2160312.613 1928504.28 1868041.768 4601808.722 3175110.122 0 2856412.509 2302016.48 4639236.586 2473916.504 3143322.793 2602628.667 2408822.924 2760781.631 2868529.806 2845699.187 2833709.561 0 0 0 2820763.014 4831146.961 1822676.514 870886.3254 2905431.385 4821608.956 7765987.901 3102848.876 3270855.945 2353652.006 3261898.414 1796744.421 2447420.768 0 3029509.606 2743137.923 0 0 811759.8489 0 0 0 0 0 1343410.09 0 0 2989820.264 0 2686565.437 0 2448303.361 2570743.58 5114482.643 2283524.285 3581270.799 2801506.254 2901108.535 2911935.161 7222967.204 1930268.807 0 4421200.68 2948815.596 0 0 2632501.386 3738373.131 1231772.783 3555923.007 2509950.586 2976588.695 1345114.945 5338758.415 2064757.714 1948517.763 2159838.032 3333531.494 2460362.101 2794179.039 0 2176049.875 2026943.656 0 0 0 0 2983313.771 288.9404_24.7 - - - - - 288.9404 24.7 4 288.9449_42.5 0 0 4326784.12 0 1835025.034 2126246.234 4313587.092 3687945.611 245378.355 4035266.891 1020178.264 1324080.399 3127952.477 3660297.646 1451056.556 586483.6422 0 1839016.603 1377578.348 1925850.985 940243.3892 3646301.281 2179014.191 0 0 1014911.577 200461.1669 0 0 4069889.874 234249.6144 4866485.021 2442398.197 2451286.719 2508036.768 2671150.195 662988.9206 2943976.121 149219.682 3940072.417 576521.5661 1269772.584 1626781.724 2941919.567 1136393.31 745271.8663 0 647137.4147 0 0 0 5548265.409 3871089.9 2700145.638 2227638.922 3667478.348 3977098.117 673851.964 3981345.968 3042968.833 3900767.292 1549509.829 778708.2452 1296135.763 5562838.656 636992.3551 2830314.815 767062.2738 450853.6426 0 463315.6253 0 0 0 0 0 0 0 0 0 0 0 0 1181340.652 395196.0619 0 869092.3939 923356.6445 613762.1957 730994.0305 0 0 387443.2785 378595.2775 0 0 0 0 0 2742641.391 4371661.176 3112275.276 542777.8202 0 503526.2593 705153.3789 849022.7882 4837934.976 1729122.389 1078571.866 3198168.07 1082255.143 2743981.913 2721115.362 507599.8446 2936261.858 0 3485143.249 871759.2966 0 2794827.136 0 762023.9096 3370631.505 0 2910089.696 2842960.969 2157379.491 626124.6684 0 1949935.131 1293897.893 575879.4484 824082.0573 2367790.99 593295.7684 3871543.242 507440.5424 3363810.589 443020.6761 857794.1634 2467832.783 2720764.609 4121708.952 0 0 0 2703996.242 2593937.65 3158859.616 1483834.999 2181733.693 2550971.332 3444942.486 0 385377.7802 3561358.288 1697483.802 0 1218873.327 4186966.648 0 3061409.526 0 0 3801062.34 0 0 2339458.582 0 0 290589.6587 214488.0101 0 1690118.177 1795860.897 146904.3092 480100.4248 645711.0772 0 0 1432228.184 3371889.715 657646.428 423450.3134 2770259.901 1080959.397 1085403.247 4194640.924 0 0 288.9449_42.5 C18707 Chloralose M-H2O-H Unique NA 288.9449 42.5 4 288.9515_185.7 771501.9615 123446.6159 103682.2492 153627.8777 1635868.405 2711971.165 3945239.469 5127158.358 5662950.859 6586934.114 6536929.467 6118852.541 5747467.267 6404862.318 5880956.172 6196146.79 5520259.143 5678631.004 6080416.084 5955268.682 6036820.435 6661053.817 5553198.275 6167428.109 6376612.231 6130567.388 5532213.168 5348254.35 5902413.201 2766950.628 5706376.776 5879146.583 5784875.125 5839742.098 5618189.05 3557878.959 5628685.819 6226026.749 6355657.965 2316819.617 6541874.331 6307260.56 6330765.024 3442156.241 6390814.93 6272824.9 1242481.739 999394.3392 300275.9063 1537085.641 1557353.433 1556409.675 2208471.143 1697639.705 2141192 4010509.767 6317102.083 5326832.028 7026617.931 8736418.779 8647249.836 7210880.123 7200558.43 4466824.779 3704377.024 4187715.076 4874619.245 5273241.978 5372512.439 5820748.759 5572792.955 4533371.478 4951240.876 5057305.44 4585454.378 6024230.35 4387165.331 5264236.911 4414521.021 5578219.649 5477304.003 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20417509.65 16608227.36 15906149.31 14670109.47 2653867.465 2962494.516 3201506.809 4269094.919 0 4244974.746 11173953.16 10827566.19 18356720.94 10680206.46 11114535.09 13396640.06 14587083.61 15998877.46 16712555.19 14910487.07 12850379.97 13628025.57 21041321.28 17557500.57 20267685.24 15382592.25 16671679.36 14252716.32 13252525.6 10445726.35 11310790.93 15526454.55 12459065.06 15138687.03 11029730.19 15538377.04 17139728.92 15198507.93 15016387.41 12921950.06 10425124.29 13694683.24 17112316.63 13750017.21 15852477.96 17077254.5 17577778.25 15693972.13 16375943.46 3234799.954 3282884.557 3384314.74 16113988.61 288.9515_60.9 - - - - - 288.9515 60.9 4 288.9602_42 0 0 0 0 1523548.767 1511486.23 516336.7549 997558.6542 0 1233491.266 941983.688 892104.4943 1518665.738 1286198.369 889597.3036 1039604.314 904242.8329 466850.2505 1210482.14 808729.5939 1031898.848 736596.5513 1089971.427 985852.9579 1404252.517 999417.0183 1015327.089 666787.6269 889020.4472 708225.2338 404397.4762 922456.2244 575795.9238 2091946.579 1356384.932 1383756.055 808235.3801 1138066.142 843272.2894 552740.2775 921453.0197 1287033.552 1185399.561 1443096.733 1214257.156 1536540.623 0 0 0 0 1297765.044 1411150.789 898106.0589 616600.0806 1859017.397 1425596.886 0 744450.9212 0 0 154176.6174 315234.3819 1629512.518 0 0 0 0 1331410.556 0 953135.8363 0 543918.2739 769327.1108 848440.993 782730.502 1143345.512 454680.0978 0 935039.9647 872569.3608 0 609874.5355 1293890.115 1379904.977 838616.6363 0 978418.0728 1095175.281 979435.9189 1756297.005 871563.4395 978430.6039 1311720.207 1231418.703 288286.7261 1863070.793 0 0 0 0 975581.7755 735931.9486 1442661.949 0 0 922935.559 0 1470929.216 436552.5266 1510372.376 421167.6014 1589327.672 1221596.394 2357084.542 0 0 1455356.071 1036861.554 1577241.27 1001586.703 771962.6018 561458.5961 925348.9035 596279.4595 0 527956.8303 987620.4406 785927.8897 740203.3308 480463.8622 1274232.089 1041160.214 1511055.112 642136.5127 1561224.075 767705.2485 515812.1698 1161252.26 1032242.569 1436048.145 815452.6835 756691.8555 0 0 0 0 0 0 386349.4884 0 1253877.327 1308589.457 945792.462 593448.4651 522273.1137 1597939.231 655484.6909 2027222.889 473011.7373 1523256.777 1109899.195 1668547.115 431479.9813 1250605.475 1197240.872 1094435.623 820253.3585 473448.9172 0 1240315.42 1441839.354 1174030.686 955938.7341 942590.5858 527677.8833 1283615.222 1479862.341 556537.7537 1076674.357 495685.4457 1372359.741 966575.5007 959101.7905 2105581.719 1245758.843 393114.4473 560418.3917 0 0 0 0 288.9602_42 C14584 Chlorobenside;4-Chlorobenzyl 4-chlorophenyl sulfide M+Na-2H Unique NA 288.9602 42 4 288.9693_51.6 0 0 0 0 1833378.079 1910547.866 0 841327.8813 0 307920.8109 751752.7986 1238834.969 241675.2771 479784.6011 224094.1483 441443.8236 345096.7276 360556.4568 0 382130.0643 710965.8493 276890.0327 728634.7931 573079.6498 1898085.777 1844333.473 59178.35929 1260955.75 226201.2302 280756.9933 158458.7854 261675.1354 731201.2332 628429.4463 0 2424109.589 282830.6674 2316586.368 384722.0376 728785.1285 1009936.671 1160671.298 0 0 1588673.564 1564268.64 0 0 0 0 0 0 559822.0636 602076.6757 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1975480.722 76051.19422 0 969490.7538 733312.4782 0 0 465576.716 259610.0152 835454.8244 283045.7608 0 1567536.751 1088031.156 758929.5465 97575.35868 398174.6046 2390581.363 382999.1572 0 478373.8097 1807267.939 1045089.097 1397982.887 1443349.825 1232553.706 0 0 0 0 0 0 0 419310.7232 1185203.183 636329.5341 1679942.401 663184.1027 2355445.272 1213652.416 1550494.312 827096.1733 2784483.219 422698.2645 442284.2848 624722.9048 0 0 845673.913 0 0 171736.8375 491827.1075 0 0 0 1008404.238 0 0 0 0 540352.9157 0 0 588917.7838 103581.0969 1067837.478 328267.3043 658679.3495 0 1081769.509 0 1171189.635 1178450.42 0 0 0 0 0 0 0 0 0 0 0 0 0 1091373.458 0 0 491234.4766 653004.6529 766879.7742 796994.8396 966042.0932 680790.2772 510870.1071 792531.5409 377407.6042 0 0 870679.7529 754753.4072 0 0 1116600.413 555491.4478 790203.9484 576124.2218 303483.2951 825742.8534 740790.0704 679137.2446 1011388.276 1130355.965 612740.87 1593192.499 1056990.678 974383.7884 0 0 0 0 288.9693_51.6 C19030 Fenson M+Na-2H Unique NA 288.9693 51.6 2 289.0307_45 0 0 0 0 0 0 82022.57061 0 155367.0927 106521.1132 0 0 0 0 0 158115.142 0 0 0 0 0 319877.7179 54194.43587 0 0 0 212986.2545 43954.31042 0 0 0 0 230708.9092 0 76999.21223 0 144153.3397 0 169563.619 0 0 0 0 61077.64505 0 0 0 0 0 0 0 0 0 0 0 0 0 114221.055 0 0 0 0 0 74840.36272 0 0 0 217184.5509 133259.8591 0 0 0 0 0 41063.80212 0 0 0 0 186584.6902 0 0 0 171103.4601 0 0 0 173728.3493 138965.6166 0 0 0 0 0 0 0 0 0 0 0 254823.1624 0 46814.85681 0 252986.5984 0 125476.5805 292818.5334 0 0 0 0 0 0 0 100667.2634 0 0 186836.4936 0 0 0 64466.34831 72359.44737 0 0 136197.2643 127766.0538 246630.2363 0 213508.4283 96796.26915 0 0 0 129102.5306 0 98551.99677 26288.18001 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 42013.89655 0 0 124361.7346 41623.54327 203821.8661 0 0 0 0 0 0 96041.33196 0 0 196459.4402 34289.44065 67421.71903 0 0 0 0 0 0 245882.5225 0 99015.82393 182511.8453 92228.57902 106592.8534 241650.3668 0 0 0 0 0 0 289.0307_45 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 289.0307 45 3;3;3;3;3;3;3 289.0373_30.6 15016046.21 9106352.877 10600068.68 10050749.61 19196374.25 18919978.5 34930231.87 8922172.814 126806916.3 83977423.73 10114249.23 8782019.478 8465330.221 12130724.26 10010692.81 92487014.41 9186570.581 28725335.97 13142950.37 10054885.04 30907397.9 112756389.2 59111436.73 12929978.28 19941465.41 19233766.78 90284593.76 32029182.81 11526142.86 10591294.19 137466915.9 11950501.59 73649263.27 11892454.95 78292469.18 89550762.28 115674383.5 95065207.36 112221826.3 12194982.53 183772804.6 14799650.53 12043517.63 17372995.52 19550906.75 19418385.69 10005467.73 10424289.71 8982559.497 6782268.765 18514472.8 17423721.85 10823682.42 10285961.08 4867553.767 4400133.844 5112518.158 100669769.8 4663368.015 4371261.524 53902794.64 82507520.24 130984492 89999353.98 6003621.811 93726632.23 5732699.938 90319099.37 77871390.86 4695125.736 68998186.17 6567386.423 11497876.63 10093814.11 53238392.06 97449045.36 80555837.43 4508047.419 6646488.704 101856483.9 6847865.157 6268319.144 6330562.756 104565949.6 7252516.654 4365526.619 148505471.7 113794949.2 91015142.65 119348582.4 7530279.42 6775396.284 14559086.67 14612498.19 17306359.46 16662255.56 6644044.118 1093805.15 4429319.836 4771039.757 4859827.627 4026229.181 75343376.58 0 104521278.9 111292121.8 131000732.2 72150226.72 948092.4256 51239376.12 0 0 77211257.44 0 67922759.24 75143871.94 1926036.988 8386198.663 136638877.9 1450842.038 4387214.669 4115184.208 121618206.4 29317891.37 0 55144909.45 60384431.07 64625663.59 118565892.9 0 78111635.75 67643605.31 83092228.34 81562551.8 2983975.776 102482755.4 1801823.251 83914240.39 49778242.13 95074149.04 5787375.969 5624544.166 3777052.296 3750971.859 972664.2552 4195474.005 4312869.625 6354771.617 8198444.461 7826158.499 6305990.211 4720908.751 65109052.63 8480608.345 13141380.3 130936810.6 6254247.508 66612153.45 13751367.01 95370405.96 9517093.012 80081226.06 6809767.523 58627042.88 65099236.52 7871713.861 48394641.04 8547281.599 8087980.565 94221894.43 15567263.48 112141655.4 91089215.38 6135731.836 9875201.308 8805216.72 8449640.33 147937563.3 166237347.5 47497736.6 91510040.42 80246200.32 77551129.32 87031470.97 100754059.9 10365638.48 10312491.65 4038766.02 4411371.417 4426645.752 5083079.072 289.0373_30.6 - - - - - 289.0373 30.6 4 289.0662_26.6 1772041.969 1420661.003 1996492.953 2057054.288 2900223.154 2866950.495 0 0 1414087.403 0 440357.8859 1807189.251 442668.665 95110.72314 2507118.17 167312.0303 479535.4794 0 23305.67144 0 81167.50006 0 0 0 5772363.237 4976113.877 0 0 272334.9081 744332.2451 316065.1731 87968.08684 1062620.235 2470383.483 0 1547194.73 0 0 0 638657.7667 0 260939.2387 145006.2863 160705.9324 3416969.376 2567761.316 0 1940424.061 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1168241.533 0 0 0 0 0 0 0 0 0 0 0 108914.6264 0 0 0 0 0 0 0 0 0 0 872830.9961 0 0 0 0 0 0 0 1992563.848 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3843525.531 1097210.792 0 306789.0205 0 0 0 0 0 0 4659515.337 0 0 0 0 2634989.961 60916.51479 0 0 0 1209960.103 0 0 1067657.097 0 649050.8423 0 0 0 0 0 326612.2459 0 0 0 0 0 3495145.1 0 0 0 321920.2521 0 0 0 248865.4517 0 779729.249 0 0 272681.5138 1239600.188 1234227.318 1596739.5 466858.062 619703.5004 1945267.989 0 0 0 0 344571.4588 0 0 364501.855 0 3938468.035 480328.5312 0 0 407141.354 128863.6297 0 0 0 3474832.349 681778.8673 1413020.417 2936050.067 0 0 0 289.0662_26.6 C01716;C09165;C10026;C10109;C10505;C11265;C14459;C14461;C14556;C14557;C14558;C14559;C14560;C14563;C14564;C14565;C14576;C14849;C14850;C14851;C18286;C19895 Ketoprofen;Chalepensin;3-(alphaalpha-Dimethylallyl)psoralen;Carlinoside;Neocarlinoside;(R)-4-Methoxydalbergione;8-Azaadenosine;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;4-Methoxyflavanone M+Cl;M+Cl;M-2H;M-2H;M+Cl;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Cl Multiple InChIKey=DKYWVDODHFEZIM-UHFFFAOYSA-N;NA;NA;InChIKey=XBGYTZHKGMCEGE-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 289.0662 26.6 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 289.0854_183 0 0 0 0 71080.1788 151928.1828 118404.5849 0 0 0 0 0 0 0 0 64507.82097 0 109517.1668 0 0 0 0 0 0 101290.2871 0 0 0 0 46794.59256 0 0 0 0 164177.3607 0 0 108703.5612 0 75727.65977 0 0 0 113419.0014 0 0 0 0 0 0 0 0 0 0 0 0 0 122674.0419 0 0 115245.1707 0 0 0 0 0 0 0 0 0 0 0 0 101145.5477 0 0 0 98061.21093 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92178.81344 70229.97539 0 0 0 0 0 0 0 0 76342.9669 66841.45897 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234545.7564 0 0 0 0 0 0 0 121144.0059 0 90912.07011 0 0 0 0 0 0 0 67233.62393 148365.6953 198359.8799 343744.705 0 106936.5066 0 0 0 0 0 0 0 0 124929.2916 66665.02186 150675.7087 65094.0833 0 0 0 0 0 0 104009.3388 101645.3783 0 0 0 0 289.0854_183 C03414;C14213 N2-Malonyl-D-tryptophan;Aurin M-H;M-H Multiple NA;NA 289.0854 183 3;3 289.1219_26.3 7252357.56 3402235.561 3354070.553 2972416.569 13698851.51 13738837.88 4571959.764 33792022.59 5794959.951 6010001.225 18983110.98 10305465.13 92784519.61 18265335.58 24069009.48 30229609.79 38086751.92 25121260.71 20427502.55 6972495.222 14019723.15 19528994.14 10265030.29 6723794.846 13818314.53 13970931.53 4325039.717 25576728.17 17232218.67 15568764.02 16606012.96 6607532.81 38590113.23 17575293.97 5658862.297 12624897.8 10126555.58 8089529.178 4312038.466 7487507.589 7570069.651 33937921.92 15052797.5 14743627.95 13491192.85 13152900.14 4237525.093 3461598.096 4537362.014 4887808.021 7435962.413 6740607.097 9239316.107 10271098.44 1235007.723 21302220.55 17831945.64 6481515.065 6825633.558 12755420.36 9456901.333 10029047.26 6949247.322 7380783.702 4465950.48 4276961.345 14805844.31 7984513.292 363907.1816 5027851.568 16783186.49 10011671.97 9052499.583 9882366.527 9361439.814 27170142.35 26466025.72 23493105.79 47176163.41 11334875.03 32798467.17 4406341.385 61046247.08 12420606.48 19849530.54 61211623.45 22843985.74 8499811.731 8515586.934 18916344.31 42356471.76 22899799.13 18058797.25 19167437.78 6914302.794 5819570.084 4228380.657 677666.8687 1333678.153 1629283.625 3921617.375 5113456.456 9113951.162 6665790.241 30871561.32 3432165.639 10989650.68 5546407.039 4950598.814 1331951.647 28502291.58 12939206.92 23427276.16 24757633.72 22805097.21 14065207.65 31904514.57 14788446 5067684.045 17129080.31 5236794.363 6738183.088 7861976.497 30487465.65 57516029.25 29552138.57 8041395.345 6113894.18 21991885.38 70400511.92 23606903.91 36973843.79 26915285.05 34543502.69 15610932.8 8461492.286 8902579.225 16925336.03 19230757.36 8654524.793 11766582.04 11111437.84 911520.1525 931687.9087 2630607.431 3740931.649 3085724.278 3034420.851 7745463.862 6613940.898 32584154.07 5638341.19 8407938.758 6025995.788 17465572.47 11164356.72 38791502.94 17778572.76 13488901.68 10841672.09 32418337.31 15843479.22 78212731.83 27686370.33 10308306.41 13899972.65 14599987.62 5760820.22 6819573.199 36014304.94 44543685.66 7530547.179 8314362.852 6058205.979 40385419.97 29922691.53 17041270.9 8326784.224 21749509.31 11384532.61 10677330.89 16829891.94 11908856.73 6311211.28 28324241.94 7423402.071 6666353.843 3169527.831 2951982.579 4208863.469 7087691.863 289.1219_26.3 C19490;C19607 trans-34-Dihydro-34-dihydroxy-712-dimethylbenzaanthracene;trans-DMBA-34-dihydrodiol;trans-56-Dihydro-56-dihydroxy-712-dimethylbenzaanthracene;trans-DMBA-56-dihydrodiol M-H;M-H Multiple InChIKey=YZIIKMBFHLJAFT-MQEFSVKANA-N;InChIKey=SGVWCDYKBWRHKJ-YLBUIOQXNA-N 289.1219 26.3 3;3 289.1638_222.5 0 0 0 0 0 0 438813.5123 161284.4366 519108.6202 203352.7295 0 0 0 200927.7591 0 0 0 0 0 319703.4507 0 137775.5735 208566.0065 345550.7005 0 0 258379.5957 146394.5769 0 453297.8459 0 169826.3018 491340.7888 0 243820.9576 859290.5305 536743.3373 298537.6971 127232.84 128773.0835 0 0 0 0 125858.2074 0 0 0 0 66640.9525 1704504.072 0 0 329179.5677 402745.4275 310832.4179 0 297785.2276 224551.1944 0 455363.1058 353605.5495 272578.6274 0 303077.2641 179069.6005 205460.6242 300522.9648 201170.7819 214681.8043 157365.6442 137991.5911 170400.0771 266075.3098 193962.8532 0 245931.6501 299643.6445 186857.5208 0 0 527274.8013 0 245316.4751 0 0 232948.5154 324936.3235 391888.0777 300612.1323 225406.3428 0 0 343215.1205 0 0 0 0 0 0 719170.4766 615138.9151 0 0 0 336198.7078 0 0 338367.5128 424159.2133 0 0 0 218516.5457 0 0 0 385233.1022 0 0 499541.0341 448502.7203 0 0 0 0 360927.6949 0 0 0 0 0 0 0 0 281147.7527 317748.4977 0 0 607488.5468 0 402696.5605 0 429300.7602 0 85785.81963 0 0 0 285902.9498 0 258520.2811 194975.2109 287941.7559 373923.3883 0 369643.8803 207300.0981 380435.0433 222113.3233 0 0 0 280123.5951 0 0 0 383677.6963 0 0 0 0 243834.1247 0 0 0 0 0 248436.8943 0 0 0 0 343039.138 0 0 0 0 0 0 0 289.1638_222.5 C01035;C04265 4-Guanidinobutanoate;4-Guanidinobutyric acid;alphaalpha-Trehalose 6-palmitate 2M-H;M-2H Multiple InChIKey=TUHVEAJXIMEOSA-UHFFFAOYSA-N;NA 289.1638 222.5 4;4 289.1791_118.4 0 596649.2775 300248.6759 391846.8125 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 347096.7166 260668.9604 668260.6406 522908.6754 557844.5177 440177.0089 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31643.26367 0 0 0 22421.29832 0 0 22498.63436 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 443455.1979 463482.7274 454865.845 446224.2942 370548.688 322981.5916 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 57296.49913 0 0 0 0 0 322821.4633 303120.8137 448155.1876 518831.8777 387765.3006 446756.4029 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315278.3033 330191.6646 530726.0756 0 289.1791_118.4 C14043 ML-236C M-H Unique NA 289.1791 118.4 3 289.8603_24.4 2072002.663 1378761.963 2104226.256 1513012.728 3461250.863 3555699.385 3814893.124 4046522.897 3167387.345 3218935.336 3852271.516 3593436.299 2650181.228 4206962.017 3270913.556 3140114.311 2225075.895 2766057.975 3342941.155 3670702.451 2894959.104 3480620.812 2494828.73 3477595.699 3564219.6 3771828.32 2527614.205 2627201.95 3650851.435 3438446.144 3353416.79 4050544.822 2911358.307 3392823.189 3437080.23 2626218.069 2738151.648 3151632.015 3105462.752 3718247.326 3967389.78 4340987.97 4189033.801 3763567.006 3709410.317 4048623.784 1801210.111 1794957.996 1453890.788 2933295.074 1231202.737 1561475.037 3456956.814 3387213.981 3537279.381 3757132.199 3633308.655 3802723.776 3344720.915 3915227.188 3545328.278 3698817.277 3496093.686 3588509.083 3798640.875 3157341.028 3572771.132 2439493.63 2773109.134 3996971.574 3498262.925 3920711.546 3213966.971 2805053.36 3338016.251 3536575.142 3323609.543 3301494.12 3426211.129 2810508.93 3610898.688 3670688.44 3330943.318 3179692.718 3518278.97 3639271.516 2821015.292 3278625.661 3078838.74 3522558.117 3563883.888 3252307.975 3381635.186 3287771.992 1584325.943 1395273.576 773895.3378 978715.9381 1625774.956 1725989.989 3277850.037 3030430.535 3804997.647 3426737.501 2953911.893 3381250.546 3244105.492 3856361.78 4970711.151 2515409.231 2897816.808 2777355.321 4145575.678 2561728.472 3058468.523 3199321.15 4125306.361 3910910.365 3441122.134 3774580.192 3155645.837 3309255.722 3292261.627 3467512.615 2986880.799 2798600.585 3547198.647 3484345.303 3506911.507 2866291.006 3257093.088 2783049.253 2887119.274 3216171.924 4161416.723 3077528.827 3848806.725 3867848.26 4136971.993 3227355.042 3374362.957 3470327.504 1721282.924 1653980.834 1351838.032 1099703.616 1679094.687 1966972.952 3452693.713 2953056.08 3931790.647 3408637.179 3026418.676 3396637.564 3446736.547 3384409.678 3875837.564 2991136.94 2754198.884 2778074.362 4864500.256 3811316.179 3752991.843 3484043.683 3192395.148 3678501.323 3077378.845 3319006.422 2678781.856 3402137.826 2256482.496 2925989.535 2746615.882 3648056.087 4104936.403 4036105.1 3675278.683 2772762.813 3861329.697 3065065.675 3052549.276 3089919.196 3900742.98 3339565.63 4133756.166 3712587.997 3595978.882 1600074.689 1604249.242 1111888.678 2989325.657 289.8603_24.4 - - - - - 289.8603 24.4 4 289.907_205.5 1245624.927 675273.3635 529563.1158 333875.7598 526926.0361 1128078.263 1610320.03 2025054.232 2323092.146 1830304.343 1867974.953 1494093.807 1505036.889 2524823.032 1993277.689 1942023.114 1819018.221 1401044.526 1668798.24 2250637.491 2352125.883 2333035.77 1928827.067 2221774.133 3398571.098 2872658.928 2028787.369 1584850.572 3138644.954 860447.0094 2027816.814 3038532.528 3171288.608 2496744.637 2059934.116 911145.5685 2118396.353 3093208.385 1922230.946 2836851.084 3762238.599 4309899.26 1398713.217 3149325.621 3418537.449 4153458.144 1136515.092 775186.5063 0 193102.1767 0 121800.8224 351033.6099 374682.8598 559925.3448 1202217.296 1669371.876 1757050.26 1373732.081 1956591.419 1820562.172 1350873.877 1951826.547 3378445.227 3410863.6 3393215.148 2043874.956 3480275.232 2331498.136 3472502.692 2633956.144 3105787.026 2970999.113 3022945.857 2942607.303 2958496.521 2140825.151 2732173.365 2858584.297 2849982.172 1614957.675 2868889.538 2694366.072 2937768.734 2907118.046 2648257.184 2646006.42 2961894.303 2888515.268 1375392.941 1649242.445 1987113.647 1149285.801 3214995.737 457334.0421 330355.8555 212296.5498 0 0 0 0 0 225420.2205 170635.6672 2034755.917 2409611.114 1575049.901 2094578.071 1968371.922 2501090.137 3029053.825 2975365.965 2198215.079 1801416.337 2622103.151 2832851.124 2898030.935 2753717.765 2762631.294 2144513.394 2866832.029 2946807.005 2921141.683 2902169.89 3019555.313 3043015.669 2992606.138 2960285.999 2858193.97 2984531.806 3226179.366 3176621.129 2862909.786 2560336.812 3373414.171 3064249.285 3293969.742 3135846.462 3024857.15 2979169.656 3515555.728 3626540.893 0 0 0 41124.41941 0 0 293951.882 391708.8159 247198.0343 295760.4587 1036473.709 2107036.896 2318569.15 2653627.383 394711.0439 163924.2881 2258149.9 2655860.954 2708002.452 2837089.323 2748531.119 2504458.353 2210517.385 2499411.78 2367343.366 2563259.428 2578237.894 3666724.419 3550998.779 2463269.393 3308035.512 3376687.383 3511549.993 3492394.923 3801626.05 2238022.608 1545215.25 3489246.25 3540843.106 2669455.838 2827159.31 3568668.72 3714041.949 2933953.016 3866257.164 557676.9949 0 0 0 289.907_205.5 - - - - - 289.907 205.5 4 289.9351_34.3 365932.8986 30737.63994 135109.7182 47465.49097 2157998.441 1981863.437 511629.3262 450476.2321 1000610.167 837898.2435 993686.0034 796137.4384 820203.7346 561068.6993 706735.5617 729532.5265 1219600.626 928877.1758 603257.4603 903341.4905 1083617.343 685640.8116 1064144.735 933081.836 1924535.829 4198736.889 894919.1122 727090.4433 730201.1922 968054.9704 738932.7729 1339218.848 806938.0884 922206.7803 1300466.545 856298.3746 1028026.197 651291.5022 633549.9354 611065.3758 627614.8503 932719.1698 1540396.045 1130590.734 2661152.578 2382747.949 143096.0102 56718.65062 0 0 0 0 230257.3489 862538.6762 530165.8269 428473.2392 548752.8066 851635.4781 1662180.462 807988.8618 729238.4602 1079548.333 1523908.523 1146906.244 997815.2818 539047.665 890818.1135 933426.1835 898958.1329 982777.5012 1128314.652 1130180.345 512917.9645 486952.771 867859.3999 1532220.736 1045995.833 701560.5494 552701.7422 640298.6207 691308.845 997405.5519 2105926.441 1509641.773 1379898.827 1512673.62 1729126.337 1066406.226 938361.3922 1081963.664 1314953.942 901159.7587 2301583.634 2813455.479 358854.8953 0 307538.7188 0 217781.9479 103232.4262 215574.6425 188918.3248 1511157.573 588682.4658 630737.6794 560405.4282 622411.5394 474958.9354 1249592.713 1085210.99 819537.9746 580809.8394 3808648.163 919536.3932 751642.5622 558691.3317 559905.6376 1282295.467 856323.3804 847920.7293 816106.0797 547897.5017 563749.2942 857795.1916 806974.9272 1536806.083 706833.3587 846215.2712 2961531.184 1177754.097 1166254.39 831610.6926 862177.7169 608274.2546 1062892.772 1058606.502 514523.4233 651291.2051 1767290.965 814373.0611 1809128.163 3202839.102 414481.4016 260192.5681 107231.5731 173953.9108 176041.0425 77947.02243 80189.66589 86583.47981 1545882.278 210437.4988 188183.5303 177672.7468 442195.9338 351030.9571 741172.5786 2122567.871 386912.6678 536352.1736 1388401.177 1691268.539 3097146.705 2282969.788 1382033.671 1003011.726 1218256.389 451086.1209 353080.9647 1143799.574 1507370.898 595052.8984 327100.56 1590688.377 1398465.302 1677854.479 1744730.096 794496.747 894087.714 1917576.462 738423.3526 897531.4813 1383773.532 1745527.824 748813.9945 2027765.322 2426640.742 207866.8775 123518.4028 346511.4693 18483.06216 289.9351_34.3 - - - - - 289.9351 34.3 4 289.9548_67.3 351513.0579 0 0 0 531833.5364 475371.6485 328101.0292 313405.7161 353242.1302 462559.2874 450438.8434 341112.6769 286351.7523 413274.5993 342308.7568 332408.9347 277393.2259 281939.6988 313262.6478 407800.8853 385736.2934 409183.999 256722.1985 469340.797 464731.2588 493408.7056 371915.9673 314843.6067 402031.3046 378801.6249 323610.7746 336954.6868 377326.9763 349367.7541 450051.8022 341455.0318 364655.5212 383598.9178 336228.1737 283142.2653 365394.6474 415134.8476 380198.4329 421903.7442 498470.873 511509.9091 416859.7757 0 432206.2837 0 540042.4433 285802.3453 302034.7532 318412.0103 393776.3921 0 368885.0758 364644.7311 349801.0147 334707.4667 377396.1819 384230.8178 439590.6598 377964.6521 414975.1623 351929.308 351171.8399 369501.9767 321003.6437 413396.7347 353059.4563 357185.8116 321503.3069 335174.9411 351540.3858 402023.1965 388117.9727 324907.0406 375355.5954 367202.404 373111.5409 349906.1447 355013.5172 376635.1702 397561.37 383651.4212 318812.7448 331871.3172 332630.5571 396064.4477 379354.9678 344790.5037 410315.7739 420145.7309 157609.5118 542326.2169 574938.5397 0 666481.1995 361717.4895 355831.7233 338557.6545 380613.2964 408868.8542 351260.3503 408332.5224 351336.4258 397583.8241 410877.6261 394578.8444 313226.056 311962.8234 408662.6898 228403.467 282252.3228 323516.3998 449020.7083 466208.8118 393460.1552 417926.0152 365171.1241 333564.0629 356439.566 377173.5456 302332.8144 377909.9558 344577.8841 410415.0875 443089.8674 262963.0158 385147.7727 331329.7274 333400.8811 332543.8913 427072.1844 346270.5625 388296.1546 363589.1354 448555.1267 393517.9725 396031.1245 375662.307 0 582300.4969 223366.8927 571001.2385 710665.7256 620341.2802 346422.5816 333695.1094 416212.4139 312764.553 335672.6104 391033.1423 408139.4118 364937.599 377219.1207 296810.6652 347774.0427 357844.8019 483254.3808 387013.2576 448963.6659 435965.585 402922.5187 349730.6546 364738.8361 318741.9991 352669.0539 320317.2268 237506.2089 310944.6698 214697.8495 385682.6856 445375.1726 332664.5807 363350.9773 320815.4 250741.6659 302328.2347 345779.7672 338045.1051 333376.709 372269.0383 360053.6654 318592.6105 386341.6415 204099.4825 310012.2566 816651.7698 390347.9167 289.9548_67.3 - - - - - 289.9548 67.3 4 289.972_30.4 0 0 0 0 1177218.018 567822.1768 508802.8739 233205.0375 518290.9763 1016974.91 569556.2358 978193.4162 964269.4662 1246509.001 847924.8517 649398.8413 625083.0084 466516.7764 389993.5606 1492255.548 306977.773 2265869.168 922518.3132 918758.8414 875313.1665 1567676.104 919764.2507 1404968.562 503306.1589 234748.5756 83387.11339 466069.9278 297336.6967 452762.3846 0 718912.4518 1169432.664 748061.8912 394777.4142 440418.8562 485140.4642 803858.7897 894450.4383 1045204.781 2340148.854 1047628.218 0 0 0 0 0 0 458240.9333 548361.5464 1471590.188 0 0 0 0 935451.2114 1321142.883 321091.0515 0 783173.5075 558796.5647 893244.3769 1111465.937 0 793094.5848 1652955.03 660173.036 2441733.583 825049.166 701831.5751 510197.9895 0 868362.8976 1071003.387 666957.7905 661605.8413 1004910.204 614137.2951 736697.1147 1303006.537 1173672.956 893516.4633 809045.5371 0 750337.6227 0 1188328.978 593110.1445 542546.9586 1393732.702 0 0 0 0 0 0 628774.9512 615267.8502 0 772233.5212 521019.3131 938742.6164 1133393.661 1496269.4 994566.8268 2834841.632 0 563122.361 988012.1588 545725.237 843767.5461 759962.6651 499150.1806 742775.118 0 814477.3219 493854.0088 490622.5575 0 1069502.552 554932.4757 714995.3998 721004.6505 0 403414.4239 1644808.182 606891.6744 958134.2568 375869.2938 546831.7685 330272.2629 847868.5259 580295.9363 2167888.288 1396787.133 929443.4398 740667.2748 543711.229 0 0 736815.8898 440048.1432 1035934.785 0 774822.9289 826959.709 392113.0325 759739.3278 1600338.709 596635.7142 511533.6664 459952.1389 769706.4465 873584.5782 920425.0078 872280.1389 498015.955 1793213.569 3161042.728 582035.6294 0 515171.4678 1002937.518 469510.994 452095.9648 691347.6061 1084581.456 0 1332604.964 677994.4661 179380.4185 791729.4748 338181.2638 1032294.698 539422.8912 488154.6824 0 191181.0314 845972.9797 1035233.247 2131576.222 534287.7714 242040.9766 0 0 0 0 289.972_30.4 - - - - - 289.972 30.4 4 290.0163_26.6 3161574.544 1803595.228 1488089.982 1297430.47 0 0 1749190.924 0 0 0 0 0 1407465.475 1678208.581 3321250.541 3387761.01 1644236.536 4593298.106 0 1275673.951 0 0 2523136.699 0 0 0 3847116.665 0 2674873.173 0 0 1665975.667 4058180.414 0 0 1842094.331 2525475.387 3836639.42 0 0 0 2878671.24 0 0 0 0 1341169.704 1393786.294 1769663.134 1910750.085 1374775.102 1569769.648 0 0 3186170.437 0 4022097.199 3609743.491 0 1795894.634 0 0 0 0 0 0 0 1661620.395 2667088.315 0 0 0 0 0 4529540.817 0 0 1912812.742 1440774.894 1318200.023 4300274.943 786786.0751 0 3625636.48 3183304.086 2597973.134 0 1986700.957 0 0 0 2577769.078 0 0 1376059.377 1175650.404 1932796.424 1645717.865 1242097.968 1306440.856 0 0 3602205.526 0 2232658.488 3005789.196 0 0 0 1632339.288 5294892.864 0 0 0 2356272.907 2114943.076 0 2809918.239 2900746.065 0 0 0 1840185.136 2276372.316 2581258.594 1982851.018 0 0 1906013.427 1786411.009 0 1551033.964 3892419.895 0 1731087.224 2416465.503 3536692.231 4529131.898 3457473.315 0 0 0 1394173.729 1456569.722 1476841.531 1838245.149 1731448.876 1719216.214 0 0 0 3324263.233 0 4013878.56 0 0 0 2560284.695 2667693.885 2287617.335 0 0 0 0 1972229.663 582067.6235 3042380.447 0 5373204.518 3051618.246 0 1519551.474 1787757.065 0 0 2168106.947 0 1065966.224 0 2746096.899 0 2351902.805 0 0 0 0 0 1936058.572 1589499.223 2106007.443 2157620.421 290.0163_26.6 C19094 Diallat;Di-allate M+Na-2H Unique NA 290.0163 26.6 4 290.0324_41.1 5259455.941 0 0 0 0 1855591.239 0 0 622506.7087 205777.3481 0 0 0 0 2408543.562 1044906.488 0 0 0 0 0 0 2643729.947 0 2100305.748 0 313172.9618 0 0 0 974865.4289 0 0 0 1747836.963 0 0 2023358.717 595473.9409 0 646113.5077 0 0 0 0 1479319.098 0 0 0 0 1247375.661 1207752.659 1730042.401 1890508.074 0 0 0 1208720.847 0 0 0 250653.2657 733065.6589 0 1359758.056 445910.4372 0 244962.3364 869554.5167 0 1805945.388 0 3543398.303 1855089.372 853272.3074 613221.8101 222600.0969 0 0 600286.7969 0 0 0 428590.7288 0 0 566402.0655 502286.7474 279350.5009 412216.4658 0 0 2043013.036 2096280.252 1589537.837 2063545.65 0 0 2899479.284 1524666.491 1698300.219 1630788.848 0 0 682771.4877 829510.5273 1012799.734 310075.7195 0 1488287.385 0 0 0 0 812185.5482 2025913.409 0 0 996454.3208 0 5621598.161 2067046.84 479243.7894 2452767.763 0 1880625.779 741490.0543 229164.7578 766724.4953 0 584439.5624 249832.091 432921.9639 489374.4391 0 814262.2839 0 432259.8128 782478.5584 807310.5294 0 0 759810.9921 1868302.215 0 0 0 0 634729.1642 5643829.978 0 875521.8597 425337.0147 0 257500.5026 771313.1427 0 585883.7515 249396.325 512381.9147 0 2448850.625 0 2206525.929 0 0 1654225.665 1728993.161 2066260.761 586442.1071 714450.7287 568657.895 453518.4593 0 0 0 0 728777.0406 866211.1207 1503005.177 1148752.124 458911.6175 444096.4771 466286.9646 411548.4676 3419210.369 0 0 0 0 0 290.0324_41.1 C08574 Apigeninidin M+Cl Unique NA 290.0324 41.1 4 290.0379_42.1 0 0 0 0 0 0 4417250.967 0 13842004.24 9400775.714 0 0 0 0 0 10214998.45 0 3631088.847 0 0 3817576.188 11940294.34 6514208.45 0 0 0 10189794.34 3875279.32 0 0 14800566.92 0 8340663.211 0 8699255.542 10084995.12 12556326.26 10249426.53 12233217.17 0 19369407.94 0 0 2711113.238 0 0 0 0 0 0 0 0 0 0 0 0 0 10764031.29 0 0 3140335.421 7558174.48 15700908.95 8594347.981 0 9482636.798 0 8866202.215 7141178.125 0 5467309.915 0 0 0 2265497.737 10005824.22 7312877.673 0 0 11067497.64 0 0 0 11294271.51 0 0 19137450.24 13052185.82 9119232.2 13888646.69 0 0 0 0 0 0 0 0 0 0 0 0 9523060.289 0 13589074.02 14813822.74 17319098.26 8711916.202 0 6098227.866 0 0 9601413.49 0 8295385.326 9132952.321 0 0 18064591.25 0 0 0 15463198.69 2677989.572 0 6177453.101 7216755.757 7477098.943 15714976.77 0 9316644.153 8366956.536 10638678.76 10129274.86 0 13338432.41 0 10650805.01 5293633.08 11671299.73 0 0 0 0 0 0 0 0 0 0 0 0 8515656.065 2304883.732 2529747.242 15405252.82 0 8537238.748 2819941.215 11944019.27 0 9716863.531 0 7632144.253 8565443.714 0 6587789.05 0 0 11378786.87 2562940.359 13600273.46 11201069.73 0 0 0 0 17500464.29 13192008.46 6233912.25 10862637.83 9752462.264 9567109.609 10574910.59 11771955.75 0 0 0 0 0 0 290.0379_42.1 C04229;C08574;C14936 1-(Indol-3-yl)propanol 3-phosphate;Indolepropanol phosphate;Apigeninidin;2-(p-Methoxyphenyl)-3-(m-chlorophenyl)acrylonitrile M+Cl;M+Cl;M+Na-2H Multiple NA;NA;NA 290.0379 42.1 4;4;4 290.0861_21 0 0 0 2250590.703 9967405.269 9952434.058 2987225.942 1746391.158 9485733.032 3804703.666 4776460.689 10217129.04 10618681.03 4558590.748 3004131.679 3532456.678 4965226.191 867188.8009 4532458.445 1006856.387 5948524.104 2852027.981 4284424.743 6488358.978 8832997.566 8360536.104 3171703.684 7646032.583 3381407.791 9775265.274 4801294.849 7250685.394 8923910.098 3790629.086 3387421.145 13142053.84 18630106.36 4760540.119 2055772.232 5835713.457 2450870.732 6306059.657 3651560.947 2340173.937 8491040.283 8393545.685 1335419.74 1972082.942 1752949.117 2253856.068 671262.8949 695061.565 3007874.706 2934326.009 3802643.331 2225514.612 3042666.232 3560781.713 4583307.175 11822753.17 2172988.392 4833467.393 6511826.392 3296013.115 2255810.913 2301375.87 2189797.022 4916727.566 6741598.826 9763454.381 2712691.901 12094652.5 2923840.349 2612223.815 16549791.99 4084309.288 3976172.902 3430770.726 4534799.759 10195579.86 4538472.038 3326284.237 7810714.03 15860032.64 2180984.831 13780581.48 6494627.672 3880056.156 3228523.997 7806340.309 3513347.043 8128566.404 6816156.721 7079201.49 653520.6075 691055.5514 908376.2901 1840347.464 1548473.465 1514993.713 3024056.084 2929617.238 7161256.017 4473674.64 9712853.498 2230200.205 4416420.974 2441986.234 2990738.906 25677737.62 6529696.342 2373787.738 9563172.869 3852214.059 5850962.256 3539198.117 3691169.284 5481151.348 3763277.833 4093167.944 3149236.402 3007315.468 3578688.05 5449080.862 10081914.32 5745469.604 3917958.556 5036048.237 9115465.326 7237180.747 5096586.832 3892688.908 12931038.85 3626636.536 8658176.615 3929448.259 4195264.618 3779350.092 2812763.106 4662719.348 5885837.355 6029499.512 1616775.605 1620820.099 1694115.522 1355311.914 0 0 2094175.158 1769607.807 6496896.285 2173902.144 2518896.116 6740144.133 6054487.718 4346488.431 4808330.048 4294095.489 4290254.586 12327500.94 8002940.194 7527240.827 11797612.43 4603443.23 4512868.518 10474302.61 2396617.6 1510969.161 1722321.202 7293552.334 6224245.693 2481126.812 1504918.953 9035254.887 7363784.958 16770330.24 6674813.949 4110558.35 7828487.075 9632621.93 8038306.067 10303527.27 4085480.337 7748943.595 9486089.058 6622071.409 6261318.775 0 0 71253.8933 704637.7923 290.0861_21 C00270 N-Acetylneuraminate;N-Acetylneuraminic acid;5-Acetamido-35-dideoxy-D-glycero-D-galacto-2-nonulosonic acid;Neu5Ac M-H2O-H Unique NA 290.0861 21 1 290.7647_30.4 1780441.995 1500281.398 2370237.548 1566573.866 0 0 1516846.436 1982329.878 1575741.836 2022214.478 1868794.52 1740752.366 2373210.325 0 1620217.557 2509441.956 1441920.285 1338791.935 1507815.808 1911630.219 2161036.079 0 1444880.943 1578279.428 0 0 828618.5455 0 2491196.904 2193308.173 1261311.226 1482252.188 1980625.223 1632934.197 0 0 0 0 1594094.472 1716971.766 1487239.85 0 0 0 0 3617452.666 1193993.811 1290839.715 1695260.449 4852907.61 2725711.432 1184504.465 1336577.629 1423720.645 1622302.83 1171309.96 1587089.499 1671450.384 1907034.255 1657670.806 2081719.786 1675820.937 1217361.49 1747873.946 1884269.085 1917672.337 1291774.119 2371210.217 1606956.923 1581374.274 1338263.625 1673645.602 1126145.243 860850.0779 1432016.965 2377608.088 1321001.964 1127589.698 1536933.073 1956964.605 1100668.636 1728090.84 1547959.792 2676587.075 1776335.195 1691688.218 1356904.569 1803248.525 2076159.941 1883317.283 1928430.452 1567829.977 1826717.329 1531125.613 1409199.141 2100583.86 1365883.533 2142097.369 1708512.167 2018198.375 829132.3892 902706.595 1359833.354 1886879.099 1656987.985 1023611.347 1626726.436 2172661.465 1680808.578 1527175.466 1978716.684 1449225.904 2435877.744 1975586.392 1469835.269 1687907.042 1745217.371 1894391.107 1966656.078 1523237.934 795860.0244 994378.8398 1366950.318 1512176.694 2357257.763 1297451.042 1818101.309 2062811.787 3561885.025 2172334.252 3188351.181 1966402.479 1370252.503 899769.3925 2453406.534 1783686.977 1958195.193 1119332.314 2072571.501 1458757.456 2877723.997 1453887.427 1180907.579 1499671.326 2420652.159 3555369.785 983875.9976 1069073.785 1155803.924 951344.5747 1553501.544 1056031.257 1360267.534 1099660.514 1575628.707 1620771.633 1605968.621 1592577.012 1880038.378 1686191.427 3299911.139 2096726.06 1790212.396 2114577.059 2036228.148 1887845.342 1308316.049 1345850.97 1340152.587 1908246.11 2346590.391 0 1280750.102 1677431.126 2891826.303 0 1608702.435 1026423.922 0 2147927.921 1360946.03 1547937.714 2683388.083 1780811.785 2549892.528 1522979.387 1785215.454 1112566.359 1909047.522 2701481.964 1678558.019 290.7647_30.4 - - - - - 290.7647 30.4 4 290.8467_39.1 5150427.763 4081029.242 4752452.02 580662.3029 2674481.517 1351488.634 776286.6282 951455.7826 717067.1931 1643611.948 1404502.155 1224035.739 835620.1437 1270531.37 722822.4394 3083721.299 797393.5215 807772.5213 997499.7481 1116332.412 1250394.66 3362217.811 4663391.048 979879.7943 1137497.842 1318080.667 1105927.802 888906.7261 1294007.68 1062494.053 2493045.584 1216453.874 4898549.93 4668318.129 2694720.334 2654105.671 2662450.844 911856.868 1558291.022 1179618.835 870597.6328 2966416.915 2530170.647 3052452.259 1338467.489 1416054.222 2991309.752 2852647.032 7761621.63 0 3145088.563 0 580170.0574 481212.3271 4451160.456 611099.0005 1368110.286 3440912.402 1530049.693 700345.3404 627045.4397 691893.2405 838439.185 4720100.792 1667791.239 3519313.613 1975641.285 2623676.431 862399.6652 656034.5061 3507576.243 776046.5033 2181620.184 561225.1278 1654956.835 3013622.888 3632195.233 587699.7295 655591.9877 2049651.959 2634402.87 775707.2392 680051.5875 2596236.522 697713.557 728558.113 5335976.52 5581528.906 3974085.229 6034407.643 692535.0636 2208500.942 717426.5475 867020.7228 0 6534498.967 0 0 2325763.161 3872714.004 0 0 4061477.829 2394666.286 4053469.313 3509627.588 5159639.447 4003632.384 166368.9714 3012875.445 3773896.724 3192821.633 213985.2803 2967868.654 2358668.841 4988252.937 0 1337349.323 2883736.004 74001.01299 1976895.104 0 4229025.163 721505.8176 2388642.043 4596479.362 2924858.668 5143881.158 3086355.29 3030061.679 2526056.731 3582963.808 4163106.359 4436537.706 280550.943 2023765.568 1936930.521 6060770.45 173526.7043 1019075.17 856539.1892 0 0 0 0 0 1669445.369 2089920.428 429868.7678 808513.8921 840104.1842 449929.5173 2474174.505 548941.1011 737152.7365 5099050.444 604638.5554 2137676.349 4443419.131 2968766.534 1118808.383 2726265.907 890942.8793 1123266.018 2898719.131 595564.5073 2625379.275 531774.9241 449738.7046 4116384.309 3284081.697 4081581.191 3521877.295 1611403.844 929282.6476 1163384.035 2904111.33 3752081.821 961539.0431 2772914.035 1166393.165 5357953.997 4264339.344 3851579.838 1817814.412 1849711.119 624880.7163 0 3929099.925 1958516.651 427260.7624 290.8467_39.1 - - - - - 290.8467 39.1 4 290.8539_27.1 48353856.38 20638905.47 35006629.42 31595142.94 69933032.22 67887347.64 73982096.31 75429363.72 67043676.72 75385093.74 65247879.83 60996497.94 45852203.57 70489243.88 59859005.41 65761334.07 44206700.11 50822026.58 65856610.77 62697079.39 61234667.74 81647516.82 57050513.75 75385896.53 70971824.33 67167423.76 62024051.01 59390940.01 77222928.13 74486338.3 70928899.54 72703803.95 65406139.24 72577691.46 80563314.59 66154066.06 63635498.68 73728993.2 66346758.92 72492707.23 84592411.15 71125997.75 68709343.58 71660001.87 68062373.9 69745270.74 34149421.81 34050817.02 24327657.97 21324368.79 32636181.51 32202506.99 50948133.53 51326337.04 75272893.87 63496067.62 69361386.44 69989698.37 70693504.15 60451957.34 67905486.67 71769978.14 78668851.79 77068823.33 72085366.28 65578817.91 65750231.52 63081237.01 64562276.09 73593319.82 69541031.48 81374936.93 58520451.04 53305522.25 72649927.08 73274356.9 68733074.17 63207770.26 68124271.2 64855004.39 75494000.68 73585106.53 65379407.31 76407826.19 66554848.5 59856301.4 71418999.42 74648054.27 73024694.87 72873221.81 68977770.88 69992600.71 62370976.94 64693356.84 30745772.22 29087620.63 20152337.46 21987639.45 33991328.2 33854684.8 55835254.34 53336293.32 69317754.69 64971565.67 62511641.82 75489895.65 74826738.57 89275632.13 86787911.02 58996421.59 61261164.04 57071828.9 76495856.28 58752999.49 61454949.29 68619864.59 75112347.98 71028512.02 67498891.28 74056090.3 58801051.92 57373033.08 68799876.25 66421126.8 51836555.9 65753850.99 68826584.16 69670854.6 72760176.17 48829396.65 76838837.32 65300408.32 64898850.92 70913693.63 86096035.96 70930024.36 72387048.02 72380756.61 76632936.43 75082495 62612949.05 60974782.22 32798079.75 32027555.08 21015920.25 21981355.06 35048461.44 36674294.23 60091576.43 53440490.96 75737463.22 64222808 60787252.27 64751861.84 70328549.28 73494557.53 75859673.3 62868862.93 56162625.99 67721009.05 91329524.47 85300747.18 76837582.77 71498135.73 68358367.26 64915055.5 61690538.72 51889196.67 53893165.34 71849853.82 52251532.88 64656589.25 51096439.87 62833523.28 71182103.63 74357113.97 67432741.8 59770801.89 87303614.85 64141835.81 68918145.09 69903270.12 74532938.99 70609188.73 85282621.95 65340913.45 64027065.87 34772764.29 34245656.71 21306320.18 64594225.44 290.8539_27.1 - - - - - 290.8539 27.1 4 290.872_31.8 2089776.074 923730.8502 1345886.609 1365012.531 1325610.944 2054193.705 854227.8939 1561875.589 1031535.035 549635.1237 1247847.895 4424503.676 1185038.515 1451337.741 0 0 1177369.793 485955.6944 1127465.471 1708946.654 0 952120.3749 1158567.978 0 3075554.817 3345547.145 1546438.473 1388800.822 0 2091201.444 914377.5191 827159.8845 1179312.626 1281702.825 0 1187438.352 0 1190886.79 876664.1584 1280944.428 1125966.985 1658791.681 991502.6373 1260604.688 1780032.061 1841304.76 1227642.521 3253110.915 1412635.674 2663305.393 2173188.147 1502354.027 1436164.111 1163154.398 1221749.803 839827.569 1049415.26 1628979.367 1166034.676 2513298.594 959217.9118 1064369.471 542405.6155 1660718.142 1323842.37 1302257.721 942206.8745 1218468.318 2489824.272 2322081.345 2201533.812 1812536.722 1122210.788 1092431.997 1251392.9 947578.1626 1001604.883 2163306.736 1373277.096 2451800.738 1300473.609 1983577.623 2479831.046 1789580.918 0 3448778.667 1128347.345 763763.8226 871077.9588 752309.8 800259.4718 2233178.965 2731106.581 2936517.509 1696208.972 1322115.871 844355.1278 1657222.996 1683021.273 1505461.394 895846.7889 1104231.987 849694.09 1761596.764 1566372.258 1280980.275 1012350.542 1484617.529 2522596.147 1111927.605 614024.3328 1011035.839 1279827.565 870480.2176 778496.7628 1643020.376 1433449.417 622678.8437 1466501.814 0 942650.9222 938692.5342 1433601.207 1685870.202 2628088.555 1841741.166 2267111.804 2309159.424 973932.8374 3443581.773 891419.9719 2059419.66 1009874.968 903576.683 2120541.684 1710548.819 2216748.753 1799714.356 1612287.274 1738982.621 2639580.978 3454536.401 1904495.959 1814364.186 915233.9541 1027076.608 2316058.037 1891688.917 1269240.568 1490545.172 1819713.269 1365904.024 1315974.985 1012533.396 2536697.685 1262981.959 966302.6473 0 858709.1453 2317788.339 977099.7019 2224075.687 0 1368321.447 1082635.376 2011647.545 1683115.165 1140453.109 1251375.874 1155325.027 2752969.37 940545.0141 1039946.11 0 1897170.8 1844587.83 993879.2431 892357.8316 2761973.164 2070166.548 1244081.16 1674180.696 1603177.959 0 0 3141395.468 3056111.257 2389852.177 2014730.397 1324909.218 1684408.293 290.872_31.8 - - - - - 290.872 31.8 4 290.8921_158.8 5439426.639 4730867.784 3737518.375 3293785.622 5180301.098 5203765.903 6877387.394 5473598.017 3609305.922 4391088.22 4043361.436 3319370.007 2388274.547 3194101.391 3597563.879 3595444.737 4097467.032 3003123.169 3101173.786 1720544.225 3701309.36 2210293.377 3290136.719 2591769.113 2402900.393 2787075.449 3039975.463 3197826.978 2424870.493 3064595.805 1751685.88 3136718.925 3160909.83 4033284.12 3155428.37 2642739.816 3849550.243 3632977.996 6343226.099 5513304.317 4516250.791 2840707.787 3991912.655 4235183.195 4438228.167 4564425.332 2726573.429 2549546.223 2673946.763 2455520.01 2192203.983 2218630.455 4394701.816 4500210.734 3435196.559 5615396.699 3824627.022 3685176.917 3172015.336 2956729.477 5732878.982 4119353.428 5216707.963 3863624.117 4064250.699 2867639.253 2287873.23 3668122.27 3166714.563 4136044.265 1234821.954 3536159.602 3237206.09 5353401.425 3755907.6 4699591.419 4371168.692 2977914.807 5326335.828 2768601.832 4502991.165 3629744.952 3719692.207 2800540.639 2093686.744 3635732.111 4113540.72 3947869.043 3134041.476 3737489.063 3087165.54 3817185.26 4874694.552 4860690.894 1919974.145 2213729.017 2757903.228 1449041.653 1239944.998 1222482.527 3212927.475 3368688.981 2879569.108 3809155.801 3929525.763 4537407.075 4404180.054 3507868.962 3868054.767 2975776.89 3211802.869 0 3342564.229 2734437.093 3163403.061 4006184.199 3457319.818 4400443.529 4888533.106 4237899.754 5267126.799 6372449.513 4950770.176 3401811.213 4767651.706 4988636.039 3838039.039 5034096.163 4476593.001 4979691.138 5185060.854 4094734.023 4536676.715 4898465.632 4947244.844 5564093.629 3520945.871 5263630.533 4875561.948 5372184.555 5587422.172 5519040.275 2163083.063 2304566.679 2426790.37 934489.6181 673288.7085 680505.8643 2737565.28 2995500.842 2449129.641 4084985.222 3965671.551 4419288.946 4134512.401 4392607.293 2448374.198 1993526.117 4279821.874 4743336.342 4462330.604 4787469.501 4317346.811 3953369.879 1838157.189 4445242.32 4662386.073 6027168.701 5807456.44 4714917.016 5521112.541 5045902.588 6148329.012 4172928.914 5269864.256 5027731.197 4738806.428 4183564.337 4625568.353 4234115.866 4704106.697 4359727.342 4692213.728 4831337.111 5377187.59 5914244.097 4628572.729 2474668.209 2172537.22 2104792.103 3177555.391 290.8921_158.8 - - - - - 290.8921 158.8 4 290.9041_202.3 823040.8552 0 0 0 0 0 734037.9245 1008938.592 619938.8519 1488602.035 622384.2548 1139623.571 558024.9887 933351.5002 601005.6704 828399.3248 638038.7273 804977.9723 1161826.116 667851.6153 1018566.003 1549044.762 1145228.528 1412489.259 1274083.349 1246747.015 825172.7948 764899.0649 1487594.279 197752.8914 700982.9307 708978.7751 1573218.426 1299251.529 1577929.332 0 991866.7207 1518740.457 1184461.669 922006.0769 1952996.895 1270060.116 2026304.856 1798154.217 1878519.969 2264453.611 325633.8342 0 0 0 172324.058 93095.81582 128966.4989 321572.7426 358726.3366 671296.6567 841629.3571 962216.6252 736583.1295 991988.1615 678059.3344 541050.8708 905654.518 2444594.871 3187811.59 2050038.956 1844251.986 1692018.207 1536823.791 1638607.633 909374.9277 1423100.525 939606.0757 1320936.162 1226221.511 994841.1214 1018449.985 1095204.2 1338682.83 1166002.521 715910.128 1175126.148 996619.2187 1078311.958 1372415.541 329804.4628 1368647.169 1411070.893 1355193.598 1436726.569 1373677.488 737090.0683 1305030.481 1457618.736 351953.8124 291652.8728 150114.6762 0 0 0 0 0 112981.8992 410850.0609 736860.4935 1137574.406 1161160.967 1044681.431 925335.8455 871309.2112 1645508.368 1550008.558 1499922.941 1471360.091 1183504.647 1437209.634 1482308.244 1427023.446 1447663.572 1500636.675 1383247.704 1469911.585 1614277.551 1453540.96 1572299.442 1597280.126 1174148.303 1511032.657 1487712.059 1458167.527 1559795.206 1580914.265 1613159.712 1497315.709 1838910.786 1630199.611 1760544.756 1706564.367 1510580.917 1647771.833 1806926.539 1904066.587 257371.2858 37150.45816 0 40212.47316 53826.5549 0 62542.51685 263548.6062 181095.4747 418614.2442 918891.5314 411631.6582 1195753.309 968582.4249 388082.3099 183161.1534 823096.736 1326546.047 1455312.561 1436598.394 1452044.016 1266225.222 1189821.645 863141.4545 850944.1804 1109511.925 895615.0706 1320673.799 1369068.829 1665307.265 1202468.409 1790288.579 1834177.207 1904176.616 2099911.42 1141432.016 1303535.898 1775976.074 1941100.976 1836764.237 1976493.925 1911638.516 2145750.654 1439125.539 1403387.371 542505.4176 213074.5114 250096.3312 0 290.9041_202.3 - - - - - 290.9041 202.3 4 290.9226_112 649966.3809 441034.5564 0 0 860148.8915 811193.7311 814203.7855 547890.1722 348646.4346 606093.5775 900455.6634 688800.9693 279640.6232 454257.9332 328928.9495 303662.465 526678.9582 314516.8955 424143.2012 731070.4773 873232.7486 405889.229 624221.1674 527691.8562 844881.3262 265371.5047 593160.2757 706659.2413 618462.4941 688448.8854 467464.7569 704070.1111 691272.1251 522630.2564 690146.7705 911274.0972 554755.0195 681049.6063 593829.2351 492805.5995 423791.1174 754380.2689 586798.0676 764352.6504 708084.3927 613335.4698 332061.0509 0 0 404810.5338 302317.3755 0 660823.817 797878.3285 836300.2935 583898.3046 405219.4618 668200.4308 748848.6095 991716.9572 700329.7119 709416.5112 718913.254 769305.5021 542933.4035 688034.1144 522622.75 397836.7547 613512.0694 595007.7402 637370.7146 273808.3594 511874.1731 649587.4378 647831.214 678122.0118 668807.3909 850425.9113 726420.1966 504800.5316 779551.7205 591172.6864 673511.4167 416727.6698 474075.0785 642796.4576 528379.9007 359364.3508 392054.2153 724556.3246 673620.7575 677031.9886 454329.0707 595939.6762 262443.0053 245878.2066 102121.0677 180515.1225 0 299535.5803 362475.6255 506501.5701 537157.3171 659494.3301 868809.0762 537376.3136 536418.6743 669924.5087 851017.304 448076.9166 620543.4323 723614.0214 555157.1736 660664.9454 858910.9613 362105.3634 282738.3231 751501.457 740914.7448 762251.8521 869150.3646 724778.9925 608293.5508 565982.0727 563392.4956 399614.3461 786068.2857 763367.9064 431696.9569 861234.1303 576007.3712 501877.4327 590790.3874 742687.0361 804386.4774 577348.8188 610224.6334 664583.5529 716794.6511 503061.9705 556074.927 749895.1064 247543.8549 158563.5456 179163.5152 197045.9534 0 0 760801.22 555637.3443 713235.4697 648979.2322 201597.6928 772368.4861 614018.6895 511644.467 736669.8235 601954.2617 856030.9671 464276.9038 659312.0638 745846.1402 682741.3358 468267.7483 391755.248 536151.0638 823039.1675 527514.2564 473091.5714 394072.936 724599.4671 674535.2043 589627.7018 795563.5756 760830.8633 710318.5622 639520.4566 824773.7281 397965.9573 370553.4634 818775.6041 384991.4781 663775.5082 811634.5165 652477.1498 389249.1129 576475.3624 0 233686.2164 0 550131.3002 290.9226_112 - - - - - 290.9226 112 4 290.9298_31.5 0 0 0 0 0 0 0 1919354.375 949509.989 2185295.839 1172157.984 2060930.681 1624271.549 0 930759.6121 2331851.447 1368573.49 1715131.391 5136090.442 1166447.69 2126949.251 0 1055723.719 1585167.701 0 0 2032818.061 3037225.418 1511233.772 1547916.365 1853743.159 1328607.035 1051678.657 1586196.875 1280271.263 1347707.805 3669710.168 1517782.941 1166349.303 1965583.038 1149932.583 1390714.314 2598774.617 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2920394.539 1395457.602 1291130.194 1477628.158 0 1796711.407 0 1869730.955 0 4569579.788 1007765.277 2730787.993 1274268.803 2421360.904 0 0 0 0 1127914.117 1026846.025 1054493.552 1449649.333 945585.5219 0 2054394.693 1561247.984 1839919.494 1784071.276 1363476.205 3908587.136 0 0 3020311.827 1815143.327 0 0 0 0 0 0 0 0 0 0 0 1361192.017 1295819.318 1646303.002 0 864477.7873 0 0 1326560.615 3638447.858 1616005.176 948465.2126 1554867.536 1277476.312 2827392.227 1834054.147 2616342.304 1960479.919 0 0 0 1162152.711 1002276.286 1468321.871 1692132.475 2418898.01 941267.0958 1617907.799 1135611.308 1828036.779 1156561.957 2100358.313 2153884.88 2982168.738 2275553.948 2885501.421 3432832.34 0 2797433.397 0 0 0 0 0 0 0 0 0 0 1610924.686 2384642.629 2165943.106 3261862.339 1463691.88 0 0 1621276.899 1164061.99 1944261.934 0 1586438.993 2186996.429 735832.2005 2495111.258 1122154.799 0 0 0 2781481.707 2510798.154 1115484.125 1761710.852 1158352.056 2143955.697 1461744.944 1410719.407 2816286.52 1674776.61 0 1430534.67 1109274.354 1850203.751 1123306.309 1710076.767 0 0 0 0 0 0 290.9298_31.5 C07092;C14328;C14357;C14358;C14359;C19397 14-Dichlorobenzene;p-Dichlorobenzene;12-Dichlorobenzene;o-Dichlorobenzene;234-Trichlorobiphenyl;PCB 21;235-Trichlorobiphenyl;PCB 26;236-Trichlorobiphenyl;PCB 24;13-Dichlorobenzene;meta-Dichlorobenzene 2M-H;2M-H;M+Cl;M+Cl;M+Cl;2M-H Multiple InChIKey=OCJBOOLMMGQPQU-UHFFFAOYSA-N;NA;NA;NA;NA;InChIKey=ZPQOPVIELGIULI-UHFFFAOYSA-N 290.9298 31.5 4;4;4;4;4;4 290.947_46.1 3279633.542 393650.4108 0 0 353870.1705 336374.1717 423597.5837 341075.0486 233275.5513 410368.5008 329303.8277 254831.5237 328484.0009 398243.1836 266386.9775 248465.0703 305622.6155 396546.1686 252073.1023 422382.1839 245678.1888 461481.9195 307301.0982 539983.6412 432890.3509 336164.3613 769121.4702 206012.5609 399792.6032 360639.698 225981.6082 258393.0047 153740.8832 216137.2891 279189.6004 334442.7472 1050314.327 442031.9929 374003.1389 552073.8797 389300.1003 372846.4243 385993.4362 341041.5142 344729.4109 492962.517 0 0 0 0 0 0 0 1236890.231 485021.2437 744132.8133 828202.5508 629506.3351 677156.5778 667503.8258 890903.5136 741172.6006 733339.1538 1515002.253 344423.6607 498736.4154 428762.7844 192632.5125 369803.6336 398878.3709 428224.012 368049.2086 1063647.595 797417.4009 376620.2424 499867.8374 318514.7802 497481.3034 392724.2245 280128.3869 560935.7887 458628.227 272961.9555 527629.7912 564899.1804 381725.3003 251817.037 289166.1038 466540.5925 606492.4076 807283.006 514479.1923 621648.6056 370291.5641 0 0 0 851262.9258 0 0 817330.8306 883102.1453 163772.7669 591391.3279 386382.4411 303245.4622 348528.5273 380888.6423 433184.0492 0 129931.7471 482431.2179 191317.502 64429.01189 0 494646.9394 320160.3961 332189.7848 502320.972 792263.7183 1206822.252 1169828.907 495162.7236 799336.0026 156708.8466 270345.8647 754246.2405 338158.0121 631618.3137 662543.5264 0 438585.3785 537484.9086 518046.8141 0 600192.1863 1245217.042 407908.7645 547702.0825 500534.3141 862173.3881 874489.9431 286861.182 124016.9569 206145.1362 300822.4256 0 0 567016.0779 453773.9898 386350.5914 403077.9447 350141.8821 442274.8114 363073.7802 235446.1628 393781.9134 352580.835 395633.6905 392276.2782 413528.5164 294069.3549 292324.3369 400621.1069 298910.3901 341389.0021 175510.7678 485582.7334 468352.4011 226247.8106 458191.0148 345558.9401 387298.4922 417889.6855 352603.9478 242020.1092 462520.8165 477699.0605 416830.8982 473639.4587 554858.1841 350887.2706 467819.4305 367923.3452 453882.9502 336012.2447 348336.881 0 146526.1907 43636.16966 3465119.672 290.947_46.1 - - - - - 290.947 46.1 4 290.9915_35.5 0 46337012.41 63195912.43 64009391.92 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 55722015.36 65411337.04 55787857.21 44436896.4 61659171.05 44555899.99 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 29968438.61 43965725.86 29776369.47 40079031.1 58676935.01 61592980.91 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 39082430.16 46526061.78 36264221.84 38572139.34 58083777.53 60529693.22 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 43763854.99 52810944 39106549.2 0 290.9915_35.5 C08735;C18854 2-Chloro-4-hydroxy-6-amino-135-triazine;Flupropanate 2M-H;2M-H Multiple NA;NA 290.9915 35.5 4;4 291.0014_204.2 493025.3123 2648793.83 0 0 765316.3665 1413162.44 1334285.074 473821.7048 1096321.6 1008208.211 926368.502 722491.2893 1557263.286 1381697.127 1367608.106 1461216.746 906138.8103 1685483.263 1783035.36 1473985.476 242247.8217 1593345.977 1637708.914 1649372.703 784173.829 871208.8803 1421728.975 2066227.608 1550857.227 952818.6702 1043743.657 1211181.583 1565442.19 1131683.499 674286.8711 770843.9196 927013.2882 813688.6318 1941911.184 1644077.602 1739536.361 1285920.409 1274864.036 1790811.747 1865004.279 1164378.846 0 0 1918708.382 0 727988.8117 0 950477.5828 742706.4902 2557513.114 910032.8461 868803.4688 1221367.346 885631.3946 1393639.99 755824.3736 1280515.736 1263753.851 1666490.483 536093.6144 1273345.428 1037914.01 605829.4213 872065.8301 337807.9551 1440334.825 1101921.505 1239715.295 896964.6566 1267841.174 498715.9507 1409041.613 1314917.432 924608.6354 1339661.51 1406235.433 385730.3169 1400106.3 835086.5895 1189472.141 2155194.739 1376008.243 1145976.024 965927.5925 1978659.536 1839865.546 1782199.692 2597797.871 1892421.211 1694337.161 0 1903211.763 716336.8478 1956788.881 0 1789962.797 2135842.173 1544815.493 1818192.592 318086.7004 681693.4231 609670.6228 1436966.108 770520.4798 1052189.58 394579.2465 1454799.064 2345681.337 1102827.404 1423663.892 802789.6785 1585186.935 1093477.336 1105806.764 519730.1535 951795.5138 1073609.854 1352344.493 1709416.446 1500731.922 1266878.852 618024.747 2068858.39 2213600.333 821754.6839 1173262.963 1272000.889 887859.9914 1426925.064 643608.1049 981005.1575 1106417.263 1146750.303 537954.484 1415955.846 1198016.133 1218947.471 3295743.62 926454.1529 1994125.9 1392138.342 1073597.594 1226776.701 1442788.866 1502287.63 486374.4429 747285.9709 1454824.486 1142948.943 1019451.084 1039808.033 1890576.882 1087603.33 1021678.455 969774.846 1848612.528 909814.4262 1233469.836 856392.3376 1242867.78 602629.5888 925184.0885 1457477.943 1083463.455 1477003.261 915352.294 485715.9005 1414864.316 1223729.471 1176071.319 404279.3347 1278196.611 1428706.731 997129.5284 1331741.19 1494348.801 1207396.418 1119659.739 1356514.056 2283116.725 1512242.416 1062400.871 819103.1591 2051640.713 3002383.255 3120914.869 291.0014_204.2 C08050;C15189 Sulfamethizole;3-(4-Chlorophenyl)-2H-1-benzopyran-2-one;3-(p-Chlorophenyl)coumarin M+Na-2H;M+Cl Multiple InChIKey=VACCAVUAMIDAGB-UHFFFAOYSA-N;NA 291.0014 204.2 4;4 291.0057_42.4 2321688.115 0 0 0 1916228.214 1902894.214 529360.2748 707816.6437 822088.151 1552223.826 1552176.532 1163570.267 777941.0858 995722.7545 435045.2362 911979.4442 484586.6763 668242.2775 871922.4153 964889.3574 813391.6028 1798377.842 410438.2768 1008594.866 1569070.612 1598845.201 600210.479 638934.6604 1197107.592 1029192.454 795824.5799 1209145.652 1059373.019 1368512.312 1099196.451 867198.7737 796465.4782 1430155.238 552646.5417 1161168.004 1249654.624 1437963.811 2063428.856 1575524.237 1966043.914 1899511.597 0 0 0 0 0 0 691682.2032 689961.3418 2083131.147 1001552.605 1797523.749 1355035.308 1520277.492 1625861.068 1249449.134 1574885.745 2842875.873 1182508.3 688621.3353 671071.0949 732639.4322 821092.3322 624454.2998 964075.5477 964787.897 998943.7746 508572.0536 603914.6342 844735.4716 1442157.035 893689.6142 687903.2705 1028473.278 700671.5218 825851.1998 1093466.972 894535.4966 1525334.601 899254.3563 1471229.824 676512.9554 752940.6088 875898.0271 1331239.931 943527.0492 871305.9458 1251993.016 1160782.685 0 0 0 0 0 0 517964.0042 588083.0604 1586914.641 1063182.101 1070480.536 1218011.195 373070.4587 1061359.087 1166874.058 1545332.501 935767.8984 696169.3889 1787605.664 715610.128 705818.3591 599051.5689 1057246.387 1101121.402 667050.2365 1682265.879 643152.3141 515174.2775 493976.7713 1252169.522 1277010.112 1184045.23 843192.6465 872770.6194 1712305.126 1208138.458 1184945.206 741271.6877 1361863.439 876877.4307 2148613.962 1463528.735 1086350.818 947844.9368 2354250.432 1452208.382 1161622.894 902142.9817 0 0 0 0 0 0 458457.0307 489459.9615 1431963.85 520554.6917 581829.8745 864821.4663 1138314.606 1020481.318 985674.4718 906278.3811 888193.8956 954203.6241 2364090.687 1777661.878 1964869.51 1455086.897 1313245.645 927682.8836 907800.3188 550450.0829 515787.4401 1095280.376 884959.3598 1048188.018 406557.2816 1338765.512 2099992.308 2039447.432 1146805.494 547925.4131 1834703.695 996111.7312 1472950.246 799301.2107 1113880.722 930800.7189 1466593.043 947739.3841 1100515.173 0 0 0 1119985.198 291.0057_42.4 C07646;C16557 Carboxyphosphamide;Carboxycyclophosphamide;Carboxyifosfamide M-H;M-H Multiple InChIKey=QLAKAJLYYGOZQL-UHFFFAOYNA-N;InChIKey=DNDBVHDNSYHKLI-UHFFFAOYSA-N 291.0057 42.4 3;3 291.0337_34.5 7502485.513 5601337.621 0 0 5363447.862 5657217.115 11242236.74 0 39098527.82 24951053.74 0 0 5154407.685 0 4024733.919 27782400.31 0 7902295.078 3609711.707 5807214.96 8806876.808 32911051.77 18441264.68 4793344.904 5336429.692 5284437.959 26888011.51 9510711.071 8315510.19 5769025.722 42891783.15 4960006.567 22879854.59 4236919.402 22742357.92 26603586.38 35276101.55 27634584.02 33866705.97 3689416.267 56907892.71 4436855.443 4886203.28 5377721.399 5706326.023 5244816.735 0 0 4019102.239 5436503.803 7315975.028 8654373.398 1791200.931 1949870.497 921875.9749 5004575.111 3127656.777 29206212.43 427692.4695 2987302.763 15458404.96 24211866.66 38776018.56 26363530.78 0 27070957.99 0 27140049.73 22502193.28 0 20402857.11 0 2106975.6 1522697.786 13910455.32 28917760.06 23815056.82 723761.6689 1021609.399 30997493.6 509678.1476 0 1691037.405 31092531.67 0 0 45585424.34 33461862.85 27308074.95 36432545.01 0 0 2524767.973 2357960.626 6620660.78 6157050.824 5256517.628 876189.433 2092226.553 1811784.608 149726.22 164753.1706 22557060.56 0 31653388.3 34935210.5 41499341.22 20975290.4 0 15329175.04 0 0 24222179.05 0 20243507.55 22136188.11 0 747777.4897 41849055.44 0 244833.9851 247320.4386 38195026.21 7725170.408 0 15698802.36 17756656.17 20030059.69 36513445.25 0 22907933.09 20342951 25809946.48 24391883.52 0 31975857.5 0 25532488.33 15095081.9 29071268.36 306508.4311 543514.7266 2020154.724 1694174.707 2260874.169 4084491.741 5815883.48 0 3295703.558 2987233.097 0 2639446.503 20934950.94 3498042.222 3262477.677 41248040.8 0 21728450.56 3880438.529 30573142.42 3429626.237 24219632.12 0 18910408.92 20111675.37 2994677.469 15604044.86 3084814.922 2929523.101 29576383.38 11307324.59 35758302.66 29311494.4 3052636.756 3432682.941 2982539.411 3218526.514 46918207.43 52968054.41 14912658.67 29264978.16 26263723 24811758.6 28239031.29 32325640.89 3467890.025 3587337.257 6496105.617 6615466.022 7813578.526 1349673.019 291.0337_34.5 - - - - - 291.0337 34.5 4 291.0816_25.5 29473738.51 3908771010 7220236667 7338111264 25795878.68 25094758.98 24977097.38 25077313.2 26211708.68 0 24880307.51 24908375.52 25504390.63 24902782.4 25248749.43 25027017.33 0 0 0 25195436.02 0 24950505.88 25133783.55 25130595.66 24990911.99 24991866.57 24897641.64 0 0 0 24909370.73 0 0 0 0 0 0 0 0 25528885.02 0 0 25528279.67 0 26302935.68 24955900.52 6109290349 6116908671 6205998142 4723521785 6043206492 6064761521 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3139245037 4112038502 3522320981 4315740785 6017169893 6793590965 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4118180537 5117527061 3659462237 4235289483 5871980821 6460734017 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4671377061 5901051405 4268497978 0 291.0816_25.5 C00284 EDTA;Ethylenediaminetetraacetic acid;Edetic acid M-H Unique InChIKey=KCXVZYZYPLLWCC-UHFFFAOYSA-N 291.0816 25.5 2 291.0902_24.4 0 0 0 0 1366372.073 1388952.587 342059.3621 173431.096 1003606.757 459821.5789 516754.6506 1100808.686 1017045.487 474048.0379 346047.1919 412781.2654 398468.3387 126332.344 436065.4207 113677.3772 632625.4182 303281.0829 432450.9625 650401.0218 1313046.32 1167445.979 302395.2511 785178.8778 332476.2485 911868.4283 553363.0386 664077.2073 847215.6629 398355.9571 385254.9012 1203214.545 1692023.944 495834.7408 237794.049 587386.1197 275964.1452 633393.8443 405017.9412 278917.0061 1111566.386 1276481.562 0 0 0 0 0 0 1051694.389 1104989.258 388842.7013 168134.0664 0 318729.8225 473499.666 1030743.263 204943.2964 483308.6042 729986.9696 416442.0985 218506.9901 173152.2526 168527.4774 418556.7353 720068.495 886655.7219 210916.7901 918982.7413 957783.2752 990600.2816 1349619.879 416835.0915 370738.2661 336544.1118 443346.2324 839865.7237 383344.5619 322942.7911 716953.8164 1513391.77 193421.0759 1366301.177 609176.7387 370130.3811 295471.3258 775654.8473 308828.071 758711.8318 1372952.793 1400647.512 0 0 0 0 0 0 786141.8102 823822.7137 780649.5829 454253.3381 919645.5028 230679.7391 437182.0646 249375.7134 297557.2956 2617682.4 674854.8728 226535.7691 947085.1912 401055.2615 556104.8572 377349.6442 389109.2128 622191.8095 394423.301 397347.4048 819446.3883 762830.6015 377089.287 620733.928 891557.6023 621893.0242 423476.966 534864.8887 1016606.238 739965.6343 554130.1339 402442.8406 1186410.404 356226.4492 904182.5459 404664.814 443269.1814 377335.0476 267777.6687 553705.0426 1142889.038 990923.5139 0 0 0 0 0 0 659785.4385 674284.7926 644406.2328 101137.3676 119127.9809 471057.0088 488914.1642 313007.4011 379240.3844 448064.3926 340957.8579 1354777.521 783504.8154 800055.0538 1242876.207 484163.5474 331394.5058 976553.8847 72005.68687 666038.5488 690630.2337 719447.439 588021.4736 128790.3345 0 899636.9881 568024.6238 1813972.262 572984.4055 331616.7739 720845.3501 1019348.26 775993.8035 916601.674 307924.8381 753918.4072 930133.3368 1082344.767 1128779.874 0 0 0 0 291.0902_24.4 C04521;C04580;C08341 27-Anhydro-alpha-N-acetylneuraminic acid;2-Deoxy-23-dehydro-N-acetylneuraminic acid;Sarmentosin epoxide M_[-0];M_[-0];M_[-0] Multiple NA;NA;NA 291.0902 24.4 2;2;2 291.1011_48.4 0 0 0 0 1781442.254 944060.1714 786406.7167 212735.0095 1454586.566 1016234.902 1195849.632 600012.8182 634816.69 730881.8773 710465.2135 614316.9837 476289.6248 0 950416.9121 633153.6215 958716.712 1039898.657 316735.8535 1165145.923 1105882.954 1023075.687 513450.2134 953898.032 736295.6205 430105.6129 248365.3087 551026.4581 1500975.409 302075.5383 0 0 1375090.67 1195883.159 350540.3299 972084.9851 203846.5856 1168226.708 762799.2483 518438.3088 1219647.276 1441761.954 0 0 0 0 0 0 678080.3045 928740.4748 279741.6231 1177000.827 0 838095.1748 0 1281256.505 351765.9098 1888991.604 305929.5694 354524.0016 640718.3813 326511.6458 345434.5246 621892.7415 0 1147945.277 270645.5377 1666939.024 1100383.654 1275073.81 209451.5875 482029.2171 176221.1375 717142.0202 849811.7542 671286.3264 435382.8671 835892.9026 1105463.679 426669.6009 558056.3478 597298.8524 158339.3287 219567.7373 459697.3124 748406.6867 848114.7938 899428.1389 2175831.726 2023098.208 0 0 0 0 0 0 942454.6183 976054.6946 499602.3383 0 500248.013 2031645.404 0 151760.1252 910142.3214 660604.8503 509432.3025 0 388143.3763 334658.4565 365726.3251 0 902241.7312 668720.1553 231131.1954 717760.3238 930473.425 1047381.351 327351.5199 1437885.017 456902.6345 307571.7388 461835.467 435121.0577 424225.1692 536458.3289 827539.3075 311331.0345 382838.2353 606424.2746 1749132.366 850835.6188 654764.197 1026395.393 2159326.561 1504515.997 1977906.243 1738811.261 0 0 0 0 0 0 503174.0484 705498.7554 322415.514 461449.2484 395673.8492 846495.3425 1850087.677 1159464.52 688799.4938 444143.7081 0 818147.9678 2516155.714 1215216.952 195738.8551 380816.2216 313120.6 497155.004 439946.4654 773771.9265 658342.8401 1318242.811 459648.762 802882.9418 538922.0638 766092.52 1891679.026 1247362.882 887317.8605 792541.9144 692494.0683 537236.1234 434917.1881 926384.3759 530572.8037 1045966.036 327142.3007 1357080.234 1267292.047 0 0 0 0 291.1011_48.4 C16806 Coumatetralyl M-H Unique NA 291.1011 48.4 3 291.1214_44.4 750331.1111 2635657.46 6734415.135 7408480.635 0 0 32853.39452 0 0 0 38452.09024 101009.4515 320798.0482 0 316829.5236 892897.9892 2331563.351 631637.6349 169065.9291 45137.42591 25151.70191 27611.74769 23429.97974 0 0 0 90910.3903 535984.8691 23165.74947 1142869.824 22554.32964 0 83381.09527 40409.7323 28161.89877 22222.63333 0 37275.87117 0 0 0 135301.498 27879.64 44477.13193 0 0 9447342.517 5990357.065 6110759.305 977680.5982 7817228.313 7462434.634 420627.4455 0 0 0 54497.41271 20843.24874 12891.5778 133272.1553 0 0 0 290455.8456 0 89548.34226 0 0 14924.11731 0 0 0 0 0 0 46093.29763 0 12531.49038 0 0 0 0 14795.44054 18083.44334 0 22455.85923 314108.6768 0 0 0 0 24788.64455 0 0 6532504.22 6942805.321 973419.045 883589.9578 5758672.764 8993973.019 0 0 0 0 0 12652.7145 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45360.83447 562698.3209 2681108.051 0 0 0 0 0 587373.4079 0 0 0 0 0 0 5549192.059 4956342.454 824700.8994 1131829.768 7454485.96 7417603.819 0 0 0 0 0 0 0 0 0 0 174873.5016 0 0 0 0 0 0 0 0 0 0 0 0 0 1160479.502 0 2700583.079 0 0 0 0 0 0 0 0 0 0 0 0 7267947.689 7136722.766 1095892.839 615372.3431 291.1214_44.4 C16692 Mannopine M-H2O-H Unique NA 291.1214 44.4 2 291.1228_192.7 32622339.38 25557735.51 9638835.713 9128170.86 0 0 210585.9618 190619.3095 0 0 340816.1171 966031.8529 755010.5006 210816.8599 707534.0098 805501.1679 1211439.646 375566.1088 365216.7423 300605.7791 325409.3419 318490.5873 1742593.023 0 0 0 218264.3456 490402.6546 266069.205 0 287103.498 337314.4767 371390.693 2030514.381 273457.6109 506871.76 0 443197.8867 0 253965.9205 0 297617.0488 258367.9195 276502.987 0 0 9901806.584 9701419.486 14784885.39 24195467.99 11236625.91 11555293.69 583327.2682 0 0 0 0 0 0 320763.9797 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 73103.14649 0 0 0 0 0 0 0 8386964.996 9234866.472 18250453.75 18233226.64 12971681.92 11491342.36 0 0 0 0 1071609.907 0 0 0 0 0 1864945.88 0 0 0 0 0 0 0 0 0 0 0 0 0 10890700.61 0 0 0 9723340.39 5111562.68 0 0 0 0 0 1026711.104 0 0 0 0 0 0 11617840.54 10761100.94 15605150.16 16425868.53 10216162.56 9821233.822 0 0 0 0 0 0 0 0 0 0 10135587.93 129074.7163 0 0 0 0 0 3877240.022 0 0 0 0 1297583.304 250413.7056 765523.1802 0 2611008.769 0 0 219212.0682 0 0 0 0 0 0 0 0 0 10734782.44 10414293.54 17848877.88 30885148.83 291.1228_192.7 C00486;C05913;C11630 Bilirubin;(3Z)-Phytochromobilin;1516-Dihydrobiliverdin;1516-Dihydrobiliverdin IXalpha;1516-Dihydrobiliverdin ixa M-2H;M-2H;M-2H Multiple InChIKey=BPYKTIZUTYGOLE-IFADSCNNSA-N;NA;NA 291.1228 192.7 2;2;2 291.1585_190.8 5318041.004 924845.1872 1182097.508 1030192.818 691275.6864 468455.3377 770605.2477 758621.6492 621187.9416 894576.8791 1114772.559 697503.1118 309881.9483 1100691.578 1099950.518 934586.2737 615114.0514 533470.5338 404923.3823 1032593.629 695991.5736 644430.6088 772649.9568 785535.1549 373346.1017 745451.5143 367141.9307 602131.633 460559.7568 593498.3542 567628.2161 480963.9821 1109137.141 609217.7915 644682.4851 789881.2126 470274.5069 803701.9114 742053.5651 895220.7187 1085459.924 668985.3303 691979.4832 905435.8595 914971.0181 537214.2176 909307.8629 499251.7736 586003.562 1136769.653 989257.6613 1021277.067 477973.0369 1039406.603 708367.8169 678717.9784 773241.2885 648848.2077 785417.1061 562733.249 600871.4349 1142592.899 698651.3644 5336318.036 1059950.436 786499.8667 606650.5146 691126.7979 648084.9798 667854.5433 747786.3868 716208.0852 563373.2158 814026.0973 556471.9408 1058391.982 690608.9657 743924.0525 676280.922 529435.3749 763976.4182 487361.1684 769748.0617 1058322.577 854083.2819 987201.3175 753202.4432 518246.999 813943.172 707506.7912 602408.031 545961.8395 624539.3872 690297.0946 1262693.02 984433.0108 531356.8524 2647326.257 1867514.797 2530058.635 2001219.613 2560521.484 782921.7423 676804.1918 541167.2328 0 1260614.257 1465563.968 0 0 0 1372553.822 721293.4828 1576762.399 1283288.705 0 809469.1368 567009.7038 2100385.933 1034833.684 1465143.218 1982518.477 1467678.739 1099095.861 961591.7015 670452.4023 324170.0608 0 626688.108 1251037.767 2111382.503 273123.9188 936837.1191 1270655.186 0 1384624.505 0 0 481477.808 977196.0544 1714399.593 550575.6587 2005826.215 2281467.431 1945045.359 1970260.916 664404.4629 1627194.6 1767972.988 2851020.68 0 1212642.322 0 1064683.805 1432162.397 953521.7801 427262.1253 684389.2422 412196.0233 1408386.837 0 392787.3199 1438466.082 1545417.296 0 1757697.007 794222.8561 0 0 0 1450991.791 761153.6758 1311459.748 0 299048.255 1186574.585 1057632.232 1449844.086 982841.0097 0 1926532.109 945453.0796 294983.3829 1242786.653 0 0 1943355.546 1326791.047 1830116.414 1350116.258 2262622.046 291.1585_190.8 C09741;C10459 Trichodermin;Gingerdione;6-Gingerdione M-H;M-H Multiple NA;InChIKey=KMNVXQHNIWUUSE-UHFFFAOYSA-N 291.1585 190.8 3;3 291.1723_36.7 0 51378861.22 67666063.05 66927964.81 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 60863490.93 69136993.17 55567286.65 45006247.44 57852149.48 60361128.86 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 31299281.11 44095010.91 32125358.96 34609100.05 57852090.32 55894013.57 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 34790118.76 43857481.54 33322830.14 36562741.35 58715578.83 62955492.99 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 41977920.34 56285686.11 38211183.45 0 291.1723_36.7 C06874 Carteolol M-H Unique InChIKey=LWAFSWPYPHEXKX-UHFFFAOYSA-N 291.1723 36.7 2 291.1949_215.1 386531.8036 451010.469 352637.2228 1751565.338 182418.1769 141536.9168 394390.2042 169076.1217 292370.4139 133266.4598 130465.9222 163315.181 181083.5892 139276.803 142936.0496 0 163671.2638 0 142378.1728 145277.4386 206853.3269 135130.5244 155844.6711 195238.5005 138071.5123 154925.3412 142852.7089 155938.0292 121287.2888 221860.441 211581.7514 128829.4697 174920.2998 201895.638 225950.8493 216257.7135 322205.1549 179637.3643 158057.7959 131025.0383 260513.1886 238640.9467 166088.0416 244436.1737 122947.7005 131374.9248 407369.2573 306708.3237 1368948.163 1071516.103 396766.0416 409035.8697 0 779332.2368 173053.0804 0 386227.3924 80407.44952 76449.71456 98276.62403 91504.17313 77814.81504 417110.2645 99968.7607 0 96687.37515 76403.32319 272608.9584 122753.8127 109670.528 211885.8716 167125.5496 0 238751.5268 321344.6992 115709.6737 0 115270.5634 110927.2288 78648.0224 109162.5195 390690.1502 75722.38057 109412.8492 99827.74931 102014.5741 53408.36172 362480.5233 132520.3442 113468.1898 245130.5697 281977.7184 0 0 672764.3723 471717.0398 1658294.349 554547.3658 930211.9764 390110.4001 0 0 306668.1404 237983.6636 0 105430.6477 90409.41282 0 540832.2086 44808.51668 0 591345.2091 775937.3683 0 0 39182.98974 38577.81061 0 0 0 0 0 303530.8703 109430.7341 13887.57552 0 147306.9861 166324.7291 124897.0195 123397.7139 0 129222.2835 0 635378.3648 367533.1482 886011.0881 277349.8281 209223.5653 673817.3036 87377.25514 468259.0197 0 588092.9863 945977.0493 460392.5856 338867.5528 250841.0215 381202.6911 158305.5666 0 0 0 541388.7027 0 368774.5266 152504.4232 5857.92892 553561.9394 109614.5975 464357.9059 238912.3835 0 94866.15162 573066.5448 93350.65046 0 284368.8476 0 172965.6668 0 140611.1675 236634.5167 0 116076.575 0 220504.8462 103449.3032 299803.4006 0 197429.2752 376885.6225 317696.2477 261592.8166 563462.3639 185480.199 0 0 275650.3206 990129.5641 1531779.701 608623.0239 291.1949_215.1 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 291.1949 215.1 3;3;3;3;3;3;3;3;3 291.2078_252.2 3898377.669 2188287.134 1145774.824 1060872.278 0 913451.4924 0 0 0 0 0 0 536631.1038 0 0 0 0 0 0 0 0 0 0 0 81286.53164 46797.3147 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430167.0773 447808.9869 2132454.877 1593213.12 0 0 1374672.082 1286946.411 0 0 0 0 0 0 0 0 0 0 0 2019660.55 712300.1683 0 0 0 0 0 0 0 0 677258.6014 0 528607.5913 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187067.5736 0 2482559.688 2380452.52 0 557100.3185 844935.9239 542205.431 0 0 0 0 0 0 1231887.985 0 0 0 0 0 0 0 0 0 0 0 1024136.152 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 519540.2942 457139.2527 970908.8805 898385.5208 3520023.402 312038.3086 1005497.024 732430.4374 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 787100.8582 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 451808.9017 0 0 727528.1996 1465272.598 1054754.738 0 0 291.2078_252.2 C00249 Hexadecanoic acid;Hexadecanoate;Hexadecylic acid;Palmitic acid;Palmitate;Cetylic acid M+Cl Unique InChIKey=IPCSVZSSVZVIGE-UHFFFAOYSA-N 291.2078 252.2 1 291.2312_232.6 2419085.726 2206275.145 2367070.638 2265250.598 0 0 0 0 198827.0057 0 0 391899.3497 171580.1695 0 0 0 102223.5913 0 1281690.047 0 0 0 173002.0325 0 0 0 0 0 0 0 0 0 137381.1776 195688.3776 0 0 0 411652.182 0 0 0 0 0 230746.1429 0 0 2303180.759 2288313.422 1966250.436 1300507.457 2664526.931 2595493.63 0 0 0 0 184014.6498 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 91673.66557 0 0 0 0 0 0 0 0 0 496110.0227 0 0 0 759925.8226 0 0 2332353.887 2264171.904 1343937.789 1547673.107 2288298.044 2460751.11 0 0 0 192527.4963 247792.2999 544167.0456 744700.5266 0 0 0 0 0 0 0 518871.1586 0 0 0 255911.4319 0 0 0 0 517133.087 337305.3578 0 0 0 165760.9682 170640.2173 0 299314.4334 0 0 0 0 0 0 0 0 0 0 2862839.683 2673198.569 1571392.194 1172536.564 1760770.505 2076655.995 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106774.8331 0 173404.2156 0 0 0 0 0 0 0 0 0 0 0 0 240732.6385 0 0 0 0 0 0 0 0 2323147.395 2126198.53 1692063.543 2215758.708 291.2312_232.6 C08285 1016-Dihydroxyhexadecanoic acid;Hexadecanoic acid 1016-dihydroxy- M_[+3] Unique InChIKey=VJZBXAQGWLMYMS-UHFFFAOYNA-N 291.2312 232.6 2 291.4787_287.4 0 270953.5954 3017509.147 350608.8389 453253.1512 434680.2388 1086751.211 669330.4856 872366.2887 674410.5194 871305.8743 824508.3767 965288.4576 909444.4394 551285.5556 528396.0406 544796.1102 915496.5197 709263.8132 1022433.385 660384.6372 629398.2765 848338.0587 1315387.968 829398.2518 1157325.258 1177771.233 686556.6269 449611.612 840157.3194 651027.7104 715254.931 635598.0095 776823.8447 1114339.883 736599.6861 647246.908 932072.2065 542053.3505 661792.3709 1053683.171 982605.7632 964097.1692 616792.9916 1375916.043 1939821.61 595884.4829 1157106.016 2154956.54 935506.9503 734135.3565 649883.991 422277.9984 449629.441 544707.9654 467691.1724 483015.491 827602.8375 540585.3378 392626.1815 879181.6799 459993.0972 546883.8316 683932.6556 552917.9349 1168708.243 535940.9862 757757.1028 1636607.195 1618945.452 697867.2226 708823.6782 499403.673 516975.9415 858634.0724 1274088.17 915059.1509 607888.9913 1571812.857 496141.0078 1378799.181 1993172.517 926509.1019 1769172.469 1178056.68 623200.4559 0 946093.1583 744502.0372 1044340.589 2164847.683 801787.5821 599120.4999 640219.4954 1214210.388 1429607.031 990853.7992 1682979.807 1647838.096 1596474.013 539498.5385 556195.1481 2026789.868 1227765.198 1456563.325 547479.037 504024.3592 776252.9084 474304.6031 1705183.684 362948.1491 571755.0919 644300.5539 304768.2535 476594.6629 701741.4912 463062.5678 681290.2877 786770.2042 726594.243 600595.3747 624853.447 639603.3386 527769.7191 407710.5363 698420.57 736571.2253 644236.5694 733660.1395 486005.8214 641705.2086 719691.0261 595433.5399 582425.4487 913526.4316 977224.0496 834647.7584 847678.4324 803799.7005 761965.1271 702935.4504 658018.3294 1381345.569 1397321.203 1948508.802 1129107.309 1007210.813 959017.6578 447309.1853 469956.9289 1252391.799 1740624.04 609972.7266 622377.6199 936353.6124 2398274.352 481460.8496 566793.2879 525825.6713 1302542.058 510747.8442 619886.045 764205.5516 848583.7449 463915.6093 815535.3717 539466.0179 511934.1005 543367.1273 774375.9164 653661.8917 977704.6153 787498.3857 1124702.296 1303084.388 675345.4927 1838367.485 404475.8714 581930.6462 513184.4001 358704.7174 1425376.206 589006.4104 1238811.711 518861.8373 424165.1063 434272.5923 1002582.23 853407.9509 1226440.295 1674565.429 291.4787_287.4 - - - - - 291.4787 287.4 4 291.6246_192.8 12298336.47 9561029.44 3685048.287 3548949.508 0 0 0 0 0 0 228451.5597 416814.6713 354265.6826 445482.7298 305757.9005 335521.471 478114.8073 241899.8647 217481.4506 219070.7698 200342.0232 250654.6818 671233.2666 0 0 0 0 256911.7933 0 0 221748.8202 214748.9161 217711.9971 813917.0133 240798.1667 278880.0863 0 213538.1308 0 2259776.823 0 235102.6702 712773.5019 468396.4061 0 0 3871645.541 3694471.189 5714168.012 8090463.887 3309140.274 3367446.337 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 2195689.168 2452209.733 5452012.07 5196207.52 3399128.338 3185001.902 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3063049.958 0 0 0 2434771.986 866596.4952 0 0 0 0 0 0 0 0 0 0 0 0 2968946.393 2753992.096 4190148.535 5681522.442 3477612.201 3361405.107 0 0 0 0 0 0 0 0 0 0 3519629.749 0 0 0 0 0 0 1012471.505 0 0 0 0 148815.5656 0 0 0 575856.718 0 0 0 0 0 0 0 0 0 0 0 0 3457032.774 3534656.236 5936300.027 11168944.96 291.6246_192.8 - - - - - 291.6246 192.8 4 291.8922_156.6 1632039.293 0 403955.1365 380069.8941 638524.1988 481906.5898 385560.2268 586552.8311 631495.8564 553550.7477 434003.9875 539538.102 350829.4219 430111.0054 549920.1341 479407.1841 380833.8605 457735.8396 324773.2008 415278.4112 310519.0865 468629.9196 329543.6062 249671.9733 241567.2853 432014.7636 491027.1629 641199.0145 545755.4531 469643.1922 536502.0163 326455.2707 527484.0767 454924.8012 369458.7093 0 364804.7463 544719.0413 259654.6678 465867.0257 646869.2358 638780.9691 482985.1747 554338.973 913479.3586 797608.744 281757.073 260499.8081 0 417599.3815 337060.413 352310.2262 567768.366 472385.6272 487511.1283 783275.8411 495131.1663 439051.8154 407892.978 479306.2069 715294.9887 448938.6824 499793.0313 880628.4232 635248.7244 873544.2579 591565.2022 555328.7197 565745.9416 364651.8509 510709.1244 617583.7516 658814.7881 833178.2128 405159.4106 421296.9354 380371.6481 427860.483 690763.3155 344543.1559 576174.1991 529691.5455 99441.29299 436268.2635 479462.3273 432504.821 330281.3478 284667.2559 635032.5577 512039.8802 236934.6655 502067.6501 490188.2196 721151.9374 365528.5269 268071.7564 399211.2565 345740.1853 268859.2322 357693.6536 344061.8424 283005.5524 211744.7232 429159.2159 269277.7307 579080.7042 499946.0145 439391.1867 434303.3019 425411.1285 398070.8985 460577.3811 641756.1251 371573.0179 662528.1699 284727.0499 401425.2426 452242.8712 675184.1537 335403.8408 947222.5708 969093.216 675191.8479 549019.3974 413047.1905 660292.8325 707632.3404 716153.5187 506033.4784 469630.7986 335312.1793 447088.4147 579809.6476 677813.5688 542564.6182 651467.5654 679166.4129 760368.5053 588871.0938 626514.8843 418322.4127 608456.222 347874.8288 409560.0374 376609.3849 215976.8655 172744.1708 218868.4461 485904.214 356415.6377 231676.6298 560789.0244 509804.5382 652449.9614 343008.3731 539466.0191 327468.2191 315292.2782 609239.2712 678567.7839 452737.5051 686798.4063 607877.7799 276457.0795 440283.5633 669536.6306 337030.2703 717780.4687 454035.7721 640703.2637 766193.8346 725716.6644 904898.5882 587830.1073 763145.433 686477.946 690528.3284 659030.5543 678520.3657 587938.5803 720704.1264 717865.6975 627899.419 699756.2827 787581.9238 877509.152 364648.1196 212694.782 251094.849 296461.0529 409644.5856 291.8922_156.6 - - - - - 291.8922 156.6 4 291.9918_136.6 0 0 0 0 0 0 0 55815.93104 0 0 0 0 131628.5859 0 0 0 405004.69 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27035.53932 0 778918.4903 0 156119.3257 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251826.6424 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108889.5805 0 0 0 0 0 0 0 68660.11631 432652.3688 0 0 0 0 0 182726.4496 120200.5725 1071755.981 0 0 0 0 0 0 0 0 0 0 0 0 151295.9351 119458.0322 0 0 0 0 0 120879.1193 0 0 117406.3392 0 0 0 0 154720.3405 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 516368.4294 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161404.3538 0 252925.9121 306263.7695 0 0 0 0 0 0 0 0 0 0 0 0 0 291.9918_136.6 C08105 Cefonicid sodium M-2H Unique NA 291.9918 136.6 4 291.994_37.3 0 3772774.121 5083733.596 5990072.24 0 0 0 0 0 0 0 0 178953.4981 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 3802065.143 5914792.018 3727171.559 2269196.98 4010275.164 5148236.867 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 0 0 0 2669930.846 3159101.307 1602538.705 2842200.474 5453368.86 4772394.675 0 0 68560.71737 0 0 0 0 0 0 2784627.96 0 0 0 0 0 0 0 73727.06499 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2292081.621 4294427.274 2803410.287 2703752.971 4639728.31 4894982.267 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 0 0 0 0 0 0 0 3004480.132 4560814.833 3191214.147 0 291.994_37.3 C08105 Cefonicid sodium M-2H Unique NA 291.994 37.3 4 292.0008_121.9 256709.1985 0 0 0 231564.3111 151646.7606 0 273742.6279 0 0 302015.4877 248617.1834 147172.7739 249890.5795 229961.3219 0 190140.7555 485212.1127 439548.8228 237976.5022 158111.4242 0 0 159230.2137 138223.395 322065.1511 0 278410.1071 339128.0963 435736.1307 0 326382.8914 0 173709.3548 291037.2487 0 0 0 338159.9311 236258.0265 0 359590.9809 379346.8917 318894.3105 92049.90339 347574.301 0 0 425039.6974 308810.8136 270461.9527 227656.1786 313934.101 273579.8825 0 406221.8614 280095.931 210656.0376 129294.6708 269175.9674 336619.661 266805.0782 353685.6601 0 262681.352 161024.6043 412131.938 270305.686 304449.9595 305463.3549 231051.5695 232731.1442 391018.7873 295676.6171 279703.121 163801.1635 224943.3342 330212.7264 240998.8606 34650.24501 372390.3161 371336.1979 291789.0446 0 307272.3075 188322.5648 0 0 390821.4081 0 182383.6509 223353.5836 257550.2707 141163.146 284254.145 175290.0781 37410.43708 199918.1899 144563.4769 238304.1131 371506.9104 491517.6503 83348.69658 227319.7805 154331.0539 304147.1952 205869.7533 257330.5293 277480.129 241174.3468 247701.5538 160983.609 156583.0098 107238.7817 0 172304.226 330556.5392 377114.5247 182692.3165 244479.5467 262748.7641 315784.6158 87157.04566 493048.9739 375348.7921 345183.1545 160888.7596 192015.0273 337167.7373 277875.1753 311305.614 262334.8756 186994.713 391197.9114 292327.421 323577.9191 506197.2791 241795.0199 105999.6711 222623.136 313243.8002 439531.8491 189386.0688 216079.9611 345161.7575 246604.3392 117617.108 180710.3143 112057.1247 198428.9068 240143.6581 347532.8046 344004.1248 358791.5274 306303.2942 211810.6257 248073.3151 113569.6479 279141.71 222818.6137 289437.7951 253185.3839 283972.7502 566322.9898 323347.9862 356969.0344 350461.8307 262073.6215 373612.4695 307766.59 311903.8495 287599.0732 296381.2827 242688.0618 229107.8107 292022.2298 115035.919 268520.5081 371924.4049 308762.7672 227973.6887 296634.9928 336841.0076 271786.8225 256244.5107 424142.6993 364365.3052 116147.8616 258415.9228 263910.45 365247.3399 292.0008_121.9 - - - - - 292.0008 121.9 4 292.0349_42.3 0 0 0 0 0 0 1496260.641 0 5039247.324 2755769.586 0 0 0 0 0 2994709.867 0 1182557.032 0 0 1166270.533 3399610.685 2526664.345 0 0 0 3218726.287 1345162.945 0 0 4323863.067 0 2323294.349 0 2469670.13 3310369.004 4097787.692 3002820.538 3525147.668 0 5686082.09 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3329448.206 0 0 826123.7254 2444051.324 4745179.081 2687971.636 0 2939775.754 0 2784074.308 2162932.4 0 1669618.677 0 0 0 1077561.121 3177916.011 2153617.566 0 0 3467056.441 0 0 0 4069128.806 0 0 5757179.67 3620378.258 2736562.536 4226557.24 0 0 0 0 0 0 0 0 0 0 0 0 3061342.441 0 4182070.339 4396182.45 5256737.247 2597035.263 0 2538743.464 0 0 3316457.869 0 2525029.921 2713988.11 0 77132.47474 5491896.289 0 0 0 4732011.02 636308.2286 0 1770266.682 2120443.752 2242312.818 4859560.928 0 2855114.248 2491855.724 3447743.606 3087709.567 0 4028281.38 0 3110248.791 1401590.792 3458808.68 0 0 0 0 0 0 0 0 0 0 0 0 2117725.616 0 0 4704328.637 0 2271141.349 532596.292 3882777.722 0 2669948.378 0 1735848.333 2200870.022 0 1415985.866 0 0 3257040.627 0 3838699.155 3226188.23 0 0 0 0 5485821.179 5831917.534 1246090.481 3231364.7 2627670.575 2554494.201 2944770.007 3611526.581 0 0 0 0 0 0 292.0349_42.3 C05904;C08652 Pelargonidin;357-Trihydroxy-2-(4-hydroxyphenyl)benzopyrylium chloride;3457-Tetrahydroxyflavylium chloride;Pelargonidin chloride;Pelargonidol chloride;Luteolinidin M+Na-2H;M+Na-2H Multiple InChIKey=YPVZJXMTXCOTJN-UHFFFAOYSA-N;InChIKey=GDNIGMNXEKGFIP-UHFFFAOYSA-O 292.0349 42.3 4;4 292.0703_22.4 445704.2977 2692020.19 2590085.662 2386069.983 0 0 0 0 0 0 0 1132934.693 427060.3097 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5860218.83 2951223.271 2891089.002 4138453.23 2955654.171 3221244.911 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 2825300.238 2576194.501 3242080.056 3552013.499 3079618.562 2815373.902 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 0 0 0 3140740.572 3595159.362 3335622.525 2756471.978 2586453.132 2489531.638 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 1813297.137 2836942.648 3024789.107 0 292.0703_22.4 C19289 Panfuran S;Dihydroxymethylfuratrizine M-H Unique NA 292.0703 22.4 3 292.079_34.9 537811.5989 23267053.36 38635202.18 39630168.74 0 0 0 0 0 0 0 0 699595.0095 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33174689.6 39851111.42 30241553.27 25877702.03 35752127.05 33418883.59 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 18308761.66 25355916.64 20512276.76 28839932.33 36798644.65 39567838.85 0 0 0 0 0 0 0 0 0 0 6392368.528 0 0 0 0 0 0 0 0 0 0 0 0 0 7662271.703 0 0 0 0 7641522.454 0 0 0 0 0 0 0 0 0 0 0 0 26691957.67 31762846.27 26701302.94 22911791.7 33646610.05 35284531.61 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 28443133.9 32092719 26584155.24 0 292.079_34.9 C00284 EDTA;Ethylenediaminetetraacetic acid;Edetic acid M_[-0] Unique InChIKey=KCXVZYZYPLLWCC-UHFFFAOYSA-N 292.079 34.9 2 292.0851_33.2 15196430.96 526522051.2 706746434 716430103.1 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 625267751.4 724104853.3 630893923.9 498705836.6 664111658.7 694439401.1 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 322298292 457353936.3 357234296.2 380008857.5 627948515.5 665026000.4 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 348101950.3 477371681.4 311465277.1 483077636.3 652679180 701366473.6 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 514324485.2 647262864.8 487325283.1 0 292.0851_33.2 C11156;C12256 Triadimefon;()-27-Dideoxypancratistatin M-H;M-H Multiple NA;NA 292.0851 33.2 2;2 292.126_192.7 1969157.181 1509296.588 0 329766.5281 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 5510.917842 0 0 0 0 0 0 0 0 0 0 0 0 454965.0713 368827.8211 731643.6749 1102304.158 385693.9719 479939.9543 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263736.334 193573.6319 689550.3796 584794.5085 403700.5624 401427.1187 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384261.7102 0 0 0 349540.9968 260947.7553 0 0 0 0 0 0 0 0 0 0 0 0 386864.8297 390917.3501 439498.6561 1128408.925 733337.6636 529226.8173 0 0 0 0 0 0 0 0 0 0 615173.5036 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 107111.6908 0 0 0 0 0 0 0 0 0 0 0 0 739860.9409 524516.3228 1166385.754 2959519.506 292.126_192.7 C11740 SB 206553 M_[-0] Unique NA 292.126 192.7 3 292.1621_91.6 336006.0447 214086.8419 202159.6338 249542.1897 120965.0502 68122.64327 90091.98191 136363.7154 0 163888.1263 47162.59432 137813.163 130138.1159 51298.54161 77799.66776 50651.4766 124152.9018 120367.1051 104198.438 163520.139 159484.0779 81708.12697 0 201309.7778 134608.9838 25368.19374 126522.1806 132317.5011 61604.38266 134687.3286 92448.50044 75382.64124 60637.62693 91081.51388 90316.72586 139608.3705 87895.58315 136357.1295 144990.4256 104684.6972 47389.53357 91049.4076 96633.43038 80784.72844 49128.21205 57167.40471 124323.3121 205540.1231 236037.5205 86055.65552 201700.4002 180487.4807 74184.51428 138971.1064 115168.8421 127512.2428 186139.7931 109149.4333 118775.1514 185377.5566 133635.0618 111801.2917 0 171355.4442 235527.0279 124227.6542 177138.2364 175745.4119 0 77358.09759 138040.2198 102861.6643 51336.50615 149739.0107 41582.83983 83853.27127 94749.70801 145308.5357 107366.1428 122855.6675 203405.7922 66088.91671 123818.6873 246502.7264 144596.9333 70475.18431 126426.7277 46716.54317 153354.6678 134287.4614 155059.8651 59749.15046 97566.90586 23021.58402 197306.5375 200498.8164 121373.0651 190270.1267 186465.8793 172705.8018 141763.2928 126300.5734 145780.7178 139316.9113 71328.1465 0 111799.7335 113013.2975 290277.0144 190344.3618 0 82400.6779 0 66817.27692 125930.1922 146274.9564 83178.35928 174837.1807 114043.4574 143043.3508 185680.6554 83619.79965 0 82178.17131 0 103477.8679 180556.8506 110330.7136 0 0 138723.2295 73871.98635 122391.9206 17904.53222 80827.84808 127381.9435 138442.1686 193583.7084 0 153744.9056 55464.28003 0 0 213253.2117 178556.4747 187769.8507 0 139255.1375 117810.6218 173454.6373 21412.81347 109835.4316 94807.17447 125577.5436 86184.30824 90702.95551 57734.89985 132652.8323 66244.22408 94286.01668 162033.9339 128126.3993 0 0 0 53579.26259 155944.8386 157331.673 109938.2682 150772.0272 0 0 93518.79715 102109.7094 0 308823.6292 96108.52801 117277.2988 154750.0523 101055.3908 0 70480.15176 151324.6523 39447.17623 52924.77405 82965.55469 182502.9616 207549.0296 0 148825.4307 0 292.1621_91.6 - - - - - 292.1621 91.6 4 292.1763_36.7 0 4397446.816 5936116.272 6083371.571 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 4989094.795 6442369.993 3123506.872 3790069.339 5197435.076 5011907.576 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 0 0 3137175.188 3879730.808 2739177.089 1965569.801 4488238.615 5048715.837 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 2842556.703 3841319.316 2712058.152 2954898.255 3980223.407 5284239.483 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 0 0 0 0 0 4054508.019 5012915.131 3692114.124 0 292.1763_36.7 C06874 Carteolol M_[-0] Unique InChIKey=LWAFSWPYPHEXKX-UHFFFAOYSA-N 292.1763 36.7 2 292.805_26.4 7457448.715 19580635.9 19902743.13 18327700.1 6458236.445 6791841.583 6292549.469 7282195.962 6289416.602 6425037.206 6649864.315 5679532.65 4311362.474 5701609.845 5402139.231 6495485.198 5719049.866 4882970.328 6316916.87 5102105.808 5419221.46 8232986.886 5270958.126 6152101.641 6154950.703 6017870.693 5150532.238 5102930.96 7138472.941 6697450.343 6333528.633 6440883.401 5579665.247 6174708.887 7182724.191 4623680.553 4466330.663 6898983.427 6339666.16 5887912.067 7726223.22 6384721.665 6937276.187 6623095.163 5883298.05 6215794.231 19291645.17 21968293.59 23932977.55 21847357.69 19726445.14 20095445.01 5583773.661 6356360.027 5951968.475 6751820.577 7086066.791 7020021.774 6740958.893 5151933.782 5888060.245 5973276.52 7252476.138 6858634.345 6233756.028 5943470.432 6510848.114 5313733.077 5934287.33 7085374.125 6719876.664 7755404.736 6046943.978 5508484.679 6110312.046 6746977.446 6629004.594 5274212.37 5228454.209 5465266.179 6034745.375 6617361.369 4461670.608 5732378.753 5589076.725 5570676.286 6323205.072 6813000.677 6053319.758 5773793.139 6090765.924 6062516.001 6275724.755 5538859.287 20140424.05 19731186.25 22684533.54 21617016.57 21159317.29 21307767.62 5437834.012 6027696.471 5556987.037 5401420.525 4702462.589 6652509.527 5833601.516 7276265.286 5863861.877 5137989.814 8091747.685 5462957.222 6709382.448 5757645.785 6411492.274 6288236.923 6915880.432 7552367.247 6398454.577 6231429.245 5483245.213 5766129.531 5113765.142 5598224.87 5118529.32 5393713.531 6389408.655 6632899.337 6800528.89 6268256.299 6977923.849 5889946.695 5511931.409 5027497.778 6222083.206 6318256.248 6476264.292 5595643.79 7176357.816 7223549.785 6059204.782 5713566.263 21237340.13 18770047.48 20068197.6 20029623.62 20462967.19 22201566.06 5301136.623 5492701.83 6542159.453 5367856.192 7287373.175 6376623.311 5890352.757 5657309.564 6042748.791 5098445.322 5758296.612 6207971.271 6494876.516 6742307.064 5491141.292 5504872.104 5991021.705 4832165.146 5140259.162 5661935.326 5254167.348 6512133.797 6037552.669 5002995.799 5642806.436 6695014.511 6850998.044 6012957.641 7211418.357 5979276.428 8127901.969 5781139.502 5661855.061 6472067.286 6581988.498 5922427.197 7417859.535 5590776.046 5323893.699 19088487.46 19449830.27 20437231.07 7479390.38 292.805_26.4 - - - - - 292.805 26.4 4 292.8162_35.8 29550433.6 0 0 0 26708911.91 26437405.08 8705262.281 15434600.66 35810609.12 12767986.89 18605009.69 8654578.247 26240504.1 13391673.34 16815219.58 20437454.77 17336986.18 10388808.88 27426140.06 5037504.857 25173000.48 25014995.35 10790533.33 14059146.64 31786326.65 31492690.79 19041733.76 24049818.66 9658364.427 9444466.815 12268260 13434212.98 26559514.21 22605338.4 17156838.15 34095589.09 5174046.676 9141728.824 8111280.495 14750090.02 14890909.12 19937826.55 21024584.31 18109799.52 26266700.96 27547020.93 309348.7806 0 454527.0061 4614232.886 4576591.795 4399383.272 12398299.43 12166847.73 25203055.4 10401584.07 12807564.59 14871990.04 14743209.7 14052217.7 7743930.138 13107698.3 32283464.27 27078820.06 13437236.32 8629652.458 10899032.04 14317208.41 39827244.42 15939157 12770869.32 18065469.51 11266931.56 10567801.18 25616367.92 44457486.22 19900182.29 8895984.591 8147921.492 23395203.15 9398131.047 7231078.426 18733456.56 23632863.44 18184008.98 19681487.64 18205093.17 20790641.75 11864671.27 14007314.76 7692238.273 26913809.32 33195674.11 34427628.41 3651229.306 4072282.6 3517055.668 5501798.972 5276971.794 6686481.315 9534019.226 9088806.394 14849898.68 25477912.32 21961007.03 11776892.75 13675913.69 13043599.95 16733865.91 30111982.18 34346749.93 8050855.988 21313045.14 17368677.95 11617887.19 13953778.69 12087662.44 17925205.73 14978257.8 12457519.56 8738253.154 8614617.326 13626441.44 10397988.54 25786275.01 52022998.4 11222267.36 36336887.62 36600529.07 31564522.6 14860738.37 13775318.45 23875084.29 6498601.899 31313147.49 8753859.019 12252789.94 12042853.99 12547864.51 11991203.72 21702054.17 22247953.15 4886495.578 5076928.135 5607274.921 3390957.797 3890612.884 3413238.107 7679134.094 7279542.435 16215653.03 5968342.272 17297103.74 6688197.431 14927779.59 20323336.36 10597150.7 9992312.905 13696801.78 24568663.76 14496075.49 31929405.04 10683521.02 21573734.37 15253823.7 29715401.98 11146807.85 7117824.245 7086149.316 18190560.12 30868987.18 16880158.69 10343675.7 29469894.07 17555034.88 14163678.03 25832178.88 17642717.02 14890740.23 19376046.24 17573578.6 17999179.2 16966532.27 42749067.63 18532841.06 24104084.64 24521205.79 4767228.586 4480974.748 4323413.663 47630910.65 292.8162_35.8 - - - - - 292.8162 35.8 4 292.8436_35.6 692473.2635 2429597.062 4788402.433 2555233.691 1042667.208 1049710.352 536061.4145 618634.7202 516730.1682 1263079.521 1278945.84 1776544.572 385906.0664 2194496.713 1495596.722 1653047.007 361918.1628 412604.5265 2300032.261 809487.5793 808345.0981 5558244.508 348351.9336 2402482.757 1663939.323 1023299.655 304566.1766 454762.8739 1127417.565 3607947.865 1905729.498 3172292.559 4203157.221 2499569.961 5179247.833 1877580.287 1859102.414 0 583944.9426 1203871.528 396384.0497 3376477.167 2939546.76 3983444.819 3335453.737 4926159.75 0 2872098.515 1764040.983 0 0 0 700215.2157 689502.867 1331838.687 890584.3783 1078403.967 2286171.201 7426276.629 1196851.954 836579.4447 798232.8165 2064254.821 4494382.627 873987.6723 3634471.399 891313.4718 749356.5227 2064005.373 3210456.054 3068661.307 2063234.09 608588.2416 635953.412 769368.9086 3908119.826 2777818.154 2058623.598 1086015.416 1205752.218 2308903.351 975863.3243 907714.3876 0 2268151.534 1839424.524 6537849.247 6695236.557 932451.5447 837269.8306 998770.7846 738847.7468 1125679.737 924388.099 0 0 0 1036996.448 1189425.559 0 485007.9502 455123.8754 1613472.468 709715.4607 0 2186104.626 5116558.914 2955361.279 783908.3221 3079141.401 3415129.565 3920817.265 2662341.336 4725830.758 1975578.525 4431385.556 643402.0551 817652.3664 4772511.513 786587.6333 393728.862 499619.9774 3962606.647 1447831.129 580901.5952 2674227.938 1109090.65 3299956.077 3309344.708 553329.6052 3438947.714 2377909.712 3444309.454 1657660.708 958334.5177 1665323.491 734100.1019 3946658.212 2925920.032 782524.6305 1528024.447 578180.976 1792057.013 7039463.35 1150996.033 3130946.859 1947421.504 3797409.938 351139.3487 387067.8459 915661.4941 358062.3569 1626689.527 492170.893 698426.9611 2508942.096 2989348.726 3896411.692 512231.279 3960909.469 5930285.993 1096345.006 3819986.977 1916511.423 576564.4716 581665.1802 552697.9199 419557.3737 425176.986 1005040.492 6012697.718 1965582.529 4083907.551 796907.1955 1319121.487 3654218.676 733023.089 1689815.901 3339554.794 757235.9118 839200.5625 4675582.101 2122137.724 3417707.243 4101581.262 679681.6407 760385.953 0 2710243.328 0 1184379.16 292.8436_35.6 C03925 35-Dibromo-4-hydroxybenzoate M-H Unique NA 292.8436 35.6 3 292.8509_24.3 6146816.952 1621271.532 2600573.424 2488646.647 5424635.519 5464754.641 5776938.887 4874575.382 5107778.334 6398262.373 5737917.762 5131796.725 4323761.838 6145364.687 4907325.254 5451723.258 4385544.992 4592249.381 8010601.479 4989078.815 5298557.367 7315808.972 4228246.949 5839797.749 6646004.107 5932383.473 5173612.698 4357699.741 6538996.029 5790745.378 5643477.116 6067764.686 5369090.771 5643461.572 6518944.679 5580487.162 5465693.979 5967949.016 5702008.802 5983000.725 7228555.454 6400001.455 5574263.419 6370610.093 5325318.112 5795260.246 2736698.952 2704501.597 1872794.376 1294045.625 1914493.186 2015651.359 4647746.117 4877223.097 6587271.163 5845979.537 5966095.029 5465489.746 6002620.914 5580335.116 6008774.259 6155753.114 6680307.47 5318216.369 6015766.493 5436494.621 5930458.897 5196150.913 5621825.26 6351642.213 6075139.312 6850768.356 4724876.517 4248539.573 6864556.591 6181658.336 6097131.549 5303971.401 6064712.477 5481470.229 6671761.864 6353349.891 5464305.472 6036710.548 6501817.852 5373368.622 5777505.747 6173565.682 6236062.772 6323547.837 5886030.406 5600248.86 5325970.167 5949408.313 1921396.754 1915419.71 1370786.651 1378224.925 2557944.274 2663427.435 4691722.677 4536398.076 6237114.064 6099856.742 5528709.559 6659216.885 6282651.151 7270259.503 7352141.409 4131009.951 5417954.652 4625420.956 7067448.763 4702654.078 4911481.471 5723178.576 6264141.954 6297206.198 6011907.912 7134281.395 4764557.696 4413108.844 5932305.561 6035691.573 4489019.274 5082153.58 6220042.029 6472142.239 5801156.944 4625292.899 6455391.537 5013708.513 5194186.682 5948279.428 7171677.506 6022312.818 6688031.462 5991215.968 6285411.684 5634694.08 5574099.567 4953746.135 2263220.364 2461216.56 1323030.216 1641749.68 2621373.959 2907012.39 4991595.708 4538142.329 6493754.448 5459086.509 4854987.46 5453028.53 6164506.529 6355108.728 6585679.471 4832115.737 4554907.268 5603757.545 7718093.138 6840235.845 6605861.22 5575491.983 5919447.095 5950750.657 5342907.42 4335019.832 4810157.817 6497407.406 4609275.9 5264226.154 4159407.902 5559762.863 6177542.296 6782800.304 5794280.152 4499070.694 8413206.973 5446910.857 5804898.885 6053342.092 6575444.43 5554522.576 7053133.854 5955636.911 5351165.058 2568437.226 2552128.813 1439123.129 5341795.389 292.8509_24.3 - - - - - 292.8509 24.3 4 292.8689_31.3 1926595.596 1550819.165 1446374.057 1217824.029 816544.877 776692.7157 2478502.919 2034598.713 0 0 0 2875400.112 0 0 0 0 0 0 0 3085200.98 0 0 0 0 1607562.458 2018110.675 0 0 0 0 0 0 0 6466162 0 0 0 0 0 1276049.048 0 0 0 0 943450.6846 961680.5474 951349.4088 1064545.791 1081390.864 1299968.88 715765.4261 987324.1904 3680271.281 2169206.578 0 0 0 4077716.126 990048.9211 539533.2769 0 2335044.045 0 1192080.945 0 1304767.282 3263622.296 0 0 0 2787017.502 3147122.268 337799.104 874255.3104 1588032.475 547975.9859 0 6257673.872 940393.7757 1381426.34 0 1701711.798 0 0 0 760027.0698 0 2210412.998 2736085.36 0 1964165.061 0 676277.6647 842816.8847 897137.4528 637693.3833 2258701.942 420440.8887 991781.7442 739716.3329 1538095.682 2666436.947 3752244.241 2000901.037 0 3260392.838 0 3917541.657 0 0 0 0 0 0 1645773.669 2074575.939 0 0 0 0 0 0 1420779.475 0 899912.1062 0 0 294990.6498 4229989.91 3017797.976 0 947074.5165 2187451.208 2506886.905 1721231.583 2110782.497 4692007.358 1903083.439 1163464.848 2813353.205 763545.1336 917865.6541 821055.3001 838126.2449 1205495.803 581117.8824 1038813.062 1050459.121 1255032.683 3808925.323 0 2642620.222 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1346521.13 0 0 0 0 0 0 0 2696406.907 0 0 367502.2494 3958800.103 4065040.33 0 0 0 0 1082818.228 849737.056 1061004.413 1004381.562 589185.5588 4547345.344 292.8689_31.3 - - - - - 292.8689 31.3 4 292.8788_211.5 0 0 0 0 0 0 171669.711 365584.6583 0 545005.1992 749800.622 519941.8996 0 369764.5244 0 0 469972.6812 436534.8121 340564.8106 476031.8444 425809.5978 252914.2688 566549.4203 216538.0938 320465.6319 349835.9741 541618.5962 448537.0899 511646.8154 219281.3959 655048.8649 0 486624.3182 347997.2145 332937.4028 369107.4461 567493.7055 542531.6171 709099.3877 857866.164 749234.1569 730939.2941 683970.1153 761614.2547 850088.264 731180.3994 363744.8389 218364.6656 0 0 0 0 0 0 152945.3083 353594.1392 268797.3243 529609.1776 438083.7491 392946.2572 555917.8091 496943.3769 398269.8697 762991.388 561817.3512 844962.2995 558966.3246 349496.802 749977.477 594897.5287 536994.1794 629351.5416 458933.6106 407894.0325 412402.2482 422455.7345 911138.8734 466238.154 692022.9269 708838.4187 218913.2626 494127.3322 335162.8005 580851.651 368584.5288 471414.5244 758129.2188 617532.7403 649825.1885 576230.5391 458075.1225 422951.6827 209967.5901 346073.98 0 0 0 0 0 0 0 0 0 0 0 486056.0255 579836.3823 399768.2744 541787.5913 431389.1306 328837.6295 348205.7579 383935.317 571961.4219 824405.591 365102.7426 555730.6612 506414.4781 51033.01749 640819.8528 641738.566 603159.6925 207284.5841 768033.3881 639538.7395 547123.4982 858395.5654 313462.339 605047.9708 716225.3021 602502.4803 387816.1521 225936.6022 502056.1826 465069.1659 494968.1389 352845.8308 330800.5763 408747.493 409500.6157 403263.8582 319908.2973 0 0 0 0 0 0 0 0 0 0 0 0 0 761353.4649 278785.5221 0 402732.738 524706.7266 585415.6223 814115.8354 457999.0791 594312.0694 303877.4889 357410.791 615262.0731 406661.5914 638751.5204 773572.7433 365943.2999 504908.6522 348686.2939 390064.7649 125010.8105 451072.8806 275259.6002 339637.9351 410706.3418 504730.2033 480035.2108 571448.4116 947202.3947 700322.3322 504544.1724 824044.5239 373096.1474 135983.6549 0 0 58541.59121 292.8788_211.5 - - - - - 292.8788 211.5 4 292.8808_68.1 1543576.152 2764413.318 882776.1716 887649.6944 672341.7599 672734.8368 653102.6857 646650.1495 613364.6402 714300.6013 710633.3297 618381.1538 528247.6092 519057.9322 603296.7035 609860.8712 522367.4309 598303.2657 1769773.086 528271.6711 541417.3626 2279306.297 598054.9547 706798.2164 893040.9426 623855.6325 575860.0131 531789.4433 626431.6374 612713.9825 596286.2072 615068.8939 511388.889 610321.5976 648730.7158 1398889.526 372048.1487 661859.2484 545483.0363 572237.3152 582130.3099 493076.0012 456117.9936 425684.708 433312.7276 501590.7613 539392.6121 649937.1641 593581.4119 3020137.714 627182.5468 593834.0089 400178.3844 379699.5355 653081.7024 520774.6459 633336.5163 736317.7923 646968.183 246320.047 654060.5936 646678.9652 810774.1989 779038.1011 561407.7321 529608.9368 494967.5142 749030.7373 550545.8825 673433.1337 536612.8629 795223.1773 356175.809 520717.5102 584139.1432 708333.4366 700077.0759 434805.6495 535509.0822 589302.0865 517125.5458 704356.1855 207545.1349 659450.0571 532873.2558 612323.7267 550907.9105 752201.5156 636743.9273 537863.2751 652118.4856 562241.0032 578115.1196 535568.746 1669849.322 1782667.039 3638739.314 3683604.008 1556076.434 1302464.782 563503.3728 520315.9329 608151.587 590274.0061 471712.0945 768533.913 540441.7765 655145.7897 264329.3158 362566.5231 771194.6697 203955.194 709130.2317 455716.3044 575312.2919 547722.9206 717285.2267 753520.495 690456.6397 826598.4092 426726.9534 464738.3323 333419.2198 554367.1421 586272.3598 418386.1656 706330.8406 584662.7241 552075.6981 428239.4314 400015.9783 457997.5212 596415.394 365215.9164 353371.2023 694649.7605 441294.9233 524673.2559 741695.667 632987.5893 699755.9362 594721.6687 1441818.437 1279831.021 3162650.791 3678095.484 2504435.187 1678436.572 583314.8839 596994.151 680450.9622 489520.3986 1024442.192 836708.2682 754657.5697 760949.9559 759151.1279 581053.7372 738761.2167 735403.0211 668069.2523 851379.8601 666583.958 675241.5765 829532.1127 616811.9109 793255.427 627323.9123 721056.4572 333837.798 376925.382 0 561807.1706 369706.4429 288722.4616 666033.8372 720765.2731 340369.6449 605709.8786 500154.6846 397237.3887 562865.5865 668601.8127 398665.851 410536.7116 444239.3554 457762.4942 584603.5013 649794.8958 1337684.765 717584.5976 292.8808_68.1 C13377 Mercuric chloride;Mercury(II) chloride M+Na-2H Unique NA 292.8808 68.1 4 292.8899_272.2 12110483.45 6359395.841 988939.477 1329536.251 1586107.384 4798412.873 12875489.44 11781921.94 20106396.05 20184492.15 12941753.46 15720219.91 20186754.26 12316689.44 15995847.87 8390570.877 18234798.37 19693767.86 13963485.73 14050479.15 16966209.06 8180643.399 24103888.42 19142506.92 15891324.05 12410968.68 21718630.99 19946165.09 9773736.421 16418445.4 21108960.38 15839776.8 19738962.16 21215060.69 19586507.48 22528209.7 25590448.74 20734618.03 33623802.38 25458543.28 25804318.9 20373006.58 19252676.03 20359896.31 16777432.38 14913487.86 12074368.65 5081316.65 556256.5166 525492.5213 365124.0731 833096.6352 1203712.766 1022549.008 2263880.957 3030561.532 5907828.252 11039039.65 11539426.73 14444410.69 16698938.8 11990495.22 7458862.609 46864928.61 47584968.17 43210881.47 29359063.5 23788195.29 30120671.86 19385515.72 20909880.7 15941765.98 12298411.74 22454974.27 22883879.5 17384904 14365120.37 19671626.59 17664659.69 16603414.77 11288724.17 17888456.8 16186708.65 16352234.63 17239212.39 19516110.01 19342394.52 18365564.09 20081920.12 20711700.3 25396100.73 23015007.18 9117205.06 8650315.323 4143675.892 4030869.638 1524610.675 0 0 0 0 0 0 3755658.411 12285068.86 17570296.2 19358056.24 16234535.22 19590058.46 24101355 11671033.93 31376284.43 18157749.1 20351692.27 28763170.97 27112505.96 30102205.66 15547029.76 21748835.94 21058538.58 13430736.48 14060158.62 26129881.65 28459968.04 24144681.31 24889826.95 26311780.43 21773405.44 8846872.291 20699710 13609651.98 29994241.47 14524777.47 31483941.21 13748305.35 30602063.59 12203749.45 25611632.31 20640839.42 28197034.75 10476328.74 16601351.2 0 0 0 440778.1316 321843.3966 709857.0985 620442.801 818174.388 562162.9161 8771911.704 4987347.816 9175329.084 16021080.04 13895275.07 16913719.08 14903290.11 16999625.49 21801171.25 12401950.88 14894516.06 12058613.6 16308523 17344173.81 18006777.18 19794422.77 15811413.2 28548899.26 22202274.09 23148990.77 23676661.25 44193009.79 24670043.41 20522116.37 14854652.59 24263451.74 26361838.08 35225118.1 30483644.11 26797470.48 24767677.19 23554972.52 23168135.47 23040964.46 33688208.91 35047568.65 840529.2307 828422.6123 1197469.625 355980.6195 292.8899_272.2 - - - - - 292.8899 272.2 4 292.9017_133.5 0 379652.1104 504150.9313 647338.9816 519794.1334 522269.0305 479517.2098 524005.3091 406521.6137 223427.43 404026.7903 358782.0312 236729.5642 91169.21031 283430.0185 253664.7429 283008.3354 241874.3128 0 285170.3362 284517.3468 198086.0565 318708.1401 0 171102.3811 216528.6309 441925.2169 217372.4009 262182.1479 295452.4281 162093.2818 222034.2065 191571.5113 141534.7526 307330.7762 255584.801 367093.9801 68691.29622 179102.2415 74318.04514 200488.5189 265275.8366 0 223078.0471 0 273222.9193 450349.7224 525839.3341 338410.3781 583172.2279 363650.8144 601875.3231 643576.252 519310.401 436291.2191 510873.3383 542703.7359 454712.4525 357280.1415 258883.8334 284434.8278 358491.9981 241942.2998 0 99561.23672 332452.145 185692.5306 285420.151 212822.8458 0 215974.0307 91039.46634 144115.3823 244342.1516 98520.28686 249219.7026 158237.7016 240807.9925 215674.2729 153335.991 190097.3294 280805.8201 165430.9933 283392.0883 353932.1008 363937.4484 429129.3945 223066.5083 292145.0152 373698.5159 202402.3113 411475.7497 323383.354 150858.2917 350170.5136 303017.7217 337556.0803 445155.9927 369607.1484 495759.9064 523308.7604 304888.8586 108152.8354 335031.1621 417997.4084 350138.7451 295432.6729 309089.6092 218985.1153 241615.0678 190501.1167 198928.3474 399307.4953 469629.8217 472338.2573 303028.1327 246059.2247 148432.1336 409589.9872 368495.54 336076.2835 121794.2884 128016.0624 474474.2669 277431.9935 293614.7537 213295.2375 231349.1977 341631.138 209664.4083 276640.297 243238.9907 361089.5227 353587.4181 454793.1962 485301.8614 290536.7687 265913.3438 190466.0516 351946.6458 320760.8147 0 181651.0559 324783.9629 275252.0387 492419.2409 504290.5636 498532.935 646700.6749 442770.5356 405643.3977 73888.76168 433851.0272 100866.5049 379510.711 433356.1527 245600.8485 303931.7578 461014.8659 220048.2393 206035.2932 374706.6584 400642.1361 203491.843 0 381388.227 126543.323 320353.7034 295849.2432 295683.6313 0 316423.2535 0 0 0 64562.85034 0 143113.6656 0 175337.8195 63475.69536 225991.9634 244777.583 199410.5992 368753.7821 0 0 301109.1644 268590.8314 385975.6767 0 292.9017_133.5 - - - - - 292.9017 133.5 4 292.9279_20 0 0 0 0 0 0 0 0 1225843.378 0 0 1705504.129 1398903.293 0 0 1374526.178 1373381.329 1346260.89 0 1253831.322 0 0 1108122.713 1363698.581 0 116805.2261 1843134.277 1777951.59 1115477.388 1625666.828 1139550.555 956978.8243 1573873.123 1693612.868 934570.7948 1007750.605 1954325.879 1473149.671 0 1806781.047 1082723.521 1130935.293 1207058.562 0 0 0 0 0 0 193094.1398 207142.5537 0 235054.4372 259087.3908 1081871.27 326868.0279 228119.6404 242202.3486 592719.4613 2363105.806 1629629.176 246694.4933 231964.2761 172334.4544 1100218.719 190285.2735 527252.0561 2418078.748 492881.8215 2397927.991 202677.3545 187431.0898 175160.6719 236701.38 225861.116 1929213.949 1524604.932 1540495.848 862831.961 1124703.215 191756.6622 186727.2402 198617.563 1985049.148 225851.3176 2059906.25 191360.6447 883020.2789 202730.0208 219301.7192 1372535.444 190296.705 212115.2268 225413.2488 186929.7399 187247.5745 167398.3211 188860.7629 197119.0428 177006.1137 217292.4852 221834.2634 187982.5745 1522707.032 2876300.02 198119.3011 827637.8994 203128.7907 206549.731 181909.1832 736769.2469 209696.4237 504437.7371 1498243.553 1402852.498 207331.3366 211132.3482 207605.286 217870.7898 934363.7251 236074.2702 221709.0634 1720235.631 1865997.617 1176164.228 207670.867 219734.4809 540028.5133 1475167.707 1727897.274 317014.2665 1618925.003 1905690.183 207781.4603 3052120.732 646845.258 646229.3934 732559.5467 636814.0571 247941.1413 195727.6835 202279.8156 192672.506 187590.8774 188518.2515 0 0 0 26708.82691 0 1987501.825 439522.421 285752.6609 0 1315570.127 1542301.541 298347.7993 1509412.467 1048176.395 1169648.235 0 890321.4291 6006.582648 469462.7977 11195.40622 1837760.508 0 10262.25617 230458.2595 1595513.905 2658352.364 851040.3565 1649715.653 1395130.674 1280264.978 1022844.298 1602730.301 1177242.17 1147249.805 0 1644861.929 2794640.901 1766491.858 801920.2714 1176322.637 0 0 0 0 0 0 292.9279_20 - - - - - 292.9279 20 4 292.9281_178.3 0 0 209389.501 0 0 232284.9613 345824.0934 252267.6834 276656.5271 299101.5878 329622.1653 377221.4464 229765.8556 349902.7811 331792.4826 203894.6617 255109.2403 390714.2149 239415.1906 309073.196 267510.0879 258795.1852 376554.4778 259612.8802 0 244120.2735 411062.4529 290332.2314 233592.9174 281736.3795 185956.622 255833.5099 202282.4056 231788.1159 349983.9277 237894.0465 258416.3228 329973.4449 385613.0081 382690.3045 335967.6209 221743.013 142177.8184 359600.8752 264918.3773 250652.5801 147724.62 0 0 135852.8911 104704.7694 0 319572.328 273413.9841 214234.3922 392683.6183 301602.27 392852.9602 367521.1291 214628.2547 353025.9092 282037.7346 348464.1437 221586.8102 222110.0575 341778.6282 261039.3429 332983.9502 283089.6203 249832.3361 392707.7194 247275.0837 181897.072 228214.2928 289373.9795 251323.7496 311628.4819 290748.0587 251398.5899 325088.3064 307336.9023 308539.1027 293904.3501 178753.1482 272168.3383 293792.724 222969.1345 225454.0837 242771.351 320552.3861 328515.1008 370182.714 287259.7431 248597.1553 194481.1706 163207.6281 45767.45688 0 84355.31495 152769.4831 193248.6588 204025.5035 254959.4122 295763.55 300019.4149 368939.1987 443950.5988 367146.918 311432.2877 274170.3093 233448.8372 277682.8943 225857.1211 417049.998 310626.2958 239422.8686 295747.5157 301510.6067 392181.4802 319221.0478 272381.5918 279159.8334 274274.7105 304987.5599 197815.2331 302258.875 385579.2598 359056.0001 274690.5339 301243.0117 222977.0009 307306.4789 328898.2944 110160.2371 263737.668 307787.8649 339305.2808 230545.9127 348482.2567 361123.3584 291758.1769 298533.9242 52456.63849 0 136398.7986 102061.7141 87844.27906 120899.5125 327890.3236 298094.127 188077.9271 261719.8441 238099.99 276963.0937 285709.7252 301338.8602 265807.2439 180708.1695 205554.3989 234354.632 272962.4481 301561.4983 362033.8719 383073.4868 379816.9376 392360.2334 334289.3044 268830.2718 325545.4714 281781.8412 217079.3429 381262.5308 267724.2329 295128.0024 202292.2527 240816.1131 356840.1222 332918.3385 255069.618 73973.70548 282958.776 316555.0574 289438.9139 388874.2053 264487.5843 254744.6783 259651.2683 235293.0704 296413.7688 46787.59895 167967.1113 292.9281_178.3 C14189;C14737;C15212 246-Trichloro-4-biphenylol;4-Hydroxy-246-trichlorobiphenyl;435-Trichloro-4-biphenol;345-Trichloro-4-biphenylol;225-Trichloro-4-hydroxybiphenyl M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;NA 292.9281 178.3 4;4;4 292.9392_190.3 0 0 0 0 0 122387.8088 127186.8057 200649.5791 223800.0163 362009.942 405970.2487 356651.2394 331736.0572 364745.4283 112824.3513 438181.2306 321238.8066 263053.0939 370290.736 215099.0867 397976.4889 437532.6079 251904.4796 254107.2313 334933.9997 293212.7351 132622.9132 267675.0242 256533.5364 0 251496.2946 114608.3927 338898.0976 177319.773 314893.794 191086.4505 282132.4257 265622.5871 196586.8064 198558.7686 289776.2187 186768.4388 331256.7167 307970.3275 268372.3265 225590.6361 0 0 0 0 0 0 132251.872 198789.8955 212937.646 358984.3042 0 346653.132 408990.8593 447554.6166 388676.8733 402448.4068 430247.769 0 278015.6098 251107.4361 233568.5375 82901.20727 203682.8811 350974.6487 239069.791 155105.6475 310051.6342 272916.7656 115108.2394 286368.3631 237540.246 236108.1104 122893.6366 147645.1649 248506.8199 111690.8989 291006.7853 141956.8851 177765.9028 242395.1337 257699.2427 162554.4409 229711.1227 136049.1094 192151.7653 205169.566 189384.4706 219887.4865 0 0 0 0 0 0 0 0 0 185232.9962 237758.7594 274096.6402 247480.4763 396360.9979 192501.3372 236430.2459 224811.6086 154669.058 148276.9909 162589.4654 306754.9353 238032.2066 424875.5164 71666.12346 218038.054 161420.144 217515.0623 94474.34403 303928.6769 452489.6191 378129.4324 320793.4845 328231.5349 412883.0405 261790.0825 277457.3635 0 225657.2871 142698.5726 292609.3018 309361.2885 291759.7989 257718.9701 0 347698.3934 267782.974 193192.6041 153369.7058 31457.91322 0 0 0 0 0 26230.59783 0 0 138799.8512 145610.7753 213221.5163 303989.2491 320088.5714 99953.10923 0 256522.4508 287385.4138 0 319458.306 394354.1731 297241.2011 348214.0384 377387.6097 164767.4859 246323.4745 297520.7624 148150.8751 234745.73 154419.4604 363411.0492 259065.5565 130362.662 209411.8677 277418.9042 254005.3973 211378.3157 100923.0566 406413.3842 88151.91618 336023.5638 249236.8236 271442.6558 238771.8131 261005.9522 102827.3799 30090.34698 0 91098.58215 292.9392_190.3 - - - - - 292.9392 190.3 4 292.985_26.9 17691960.98 37783484.89 12149262.61 12473421.71 18004084.6 18252314.9 9048717.43 24362010.96 12274577.46 14593241.54 25948389.83 22324895.07 11605602.45 15260236.85 25697180.98 30387798.37 44307760.24 30545135.32 26374374.73 23943025.71 32270180.45 15790265.81 17616961.09 16827664.91 15886654.4 16177148.92 11368702.93 25885604.42 18157827.81 8841400.298 9651653.254 11578166.54 23062614.73 21693239.17 12685030.27 9725020.76 21034352.32 17335419.02 10439831.75 10275188.77 12307108.77 14821966 29127789.52 19467045.53 15869821.34 16321231.3 12673560.5 12402762.42 34017461.31 53022348.05 16449359.93 15180742.53 13946443.37 14595827.9 20392207.05 38109730.83 24135741.29 15887653.79 12960255.49 23090470.19 22472216.46 14843838.84 22238394.95 16696656.16 18931389.38 14628323.57 16139557.83 22828092.99 17491965.86 14342201.64 12169435.17 15202460.73 14270072.2 13891916.97 11314226.37 21213627.28 18604277.03 15561471.23 15641685.82 12294463.36 12413274.61 13521467.75 19842953.31 13451625.15 19793628.95 12338461.5 15088848.64 10737778.1 15028881.28 17407884.48 18023869.47 32002183.89 17172130.61 19806629.52 15048184.34 14050280.15 43612361.4 32497236.45 14309591.03 14823831.29 12826544.97 12310162.54 20773610.37 15945606.34 18128671.42 11280538.05 12358407.7 11443313.14 14131397.01 16087958.52 31467581.94 32323484.32 13232728.55 30536403.9 12822207.7 20839458.42 24295568.24 16503609.01 14275737.21 18177704.6 12759906.42 13366251.12 18543415.02 20119343.34 49130624.45 31354605.47 12091773.3 16300497.88 19819597.97 39361670.58 16919465.95 21828142.99 17380832.52 10598571.35 13663990.5 15034922.72 17901136.85 13414590.98 15753531.07 12730569.39 16310843.82 14882083.46 14442560.79 14424806.24 33037509.63 34255811.86 13078624.18 14640716.95 12316676.42 11781469.59 20262196 9323489.015 12345664.53 10532362.84 16696686.7 13804081.6 9486181.554 23617397.25 42434803.78 17345970.49 14625117.25 18953985.61 15703370.99 19896549.52 17921809.07 18616681.07 31469276.74 11735061.6 11750426.7 15836026.75 42299849.58 17090318.87 20938556.56 32314709 23308890.79 11728436.44 26104854.23 20832708.78 8935321.396 28156252.6 16800635.54 18527438.76 17166014.92 18329462.07 12087361.58 16242521.82 15368863.91 13116221.52 13614554.93 32628333.14 20465123.47 292.985_26.9 C04175;C06248 2-Deoxy-D-ribose 15-bisphosphate;D-Ribose 1-diphosphate M-H;M-H Multiple NA;NA 292.985 26.9 3;3 293.0164_30.3 1417620.047 0 0 0 1066401.234 921273.8927 0 0 832813.9704 591974.2678 0 172417.4804 455879.9433 0 0 0 51881.78056 0 0 0 0 0 0 92852.50822 641243.5106 700800.267 0 193236.1073 830941.3493 0 1296101.221 0 664678.7816 0 976130.5818 1031073.761 0 0 0 0 0 0 0 0 0 456087.307 2304891.723 0 0 0 793701.4448 0 354282.2022 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275614.023 0 0 0 0 0 0 0 0 0 2390872.383 1941828.531 0 1061652.925 0 0 0 0 0 0 0 0 0 898627.0446 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186522.6371 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395560.4221 0 0 0 2154073.213 2073091.871 873304.072 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 0 0 0 0 0 964366.1746 0 1612214.356 0 293.0164_30.3 C14237 4-22-Dichloro-1-(4-methoxyphenyl)ethenylphenol;Monohydroxymethoxychlor olefin M-H Unique NA 293.0164 30.3 3 293.0317_21.5 0 2109541.356 0 0 0 0 0 567588.0065 0 0 604381.2823 1259635.595 0 0 0 690564.4405 1597676.953 0 0 0 384355.5933 0 0 0 0 0 0 1109074.51 0 0 0 0 327712.0871 0 0 0 376575.0199 0 0 0 0 0 786126.0485 0 0 2085868.5 0 0 2863691.189 2829930.303 0 0 0 0 0 386578.8646 2405414.769 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 915426.2679 0 2865211.362 2763223.793 407885.2795 0 0 0 0 0 0 0 0 0 0 0 1307130.792 0 0 555356.2129 0 0 0 0 0 0 0 0 0 0 3796319.343 840288.9622 0 0 1306309.785 2469401.689 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3511696.426 2756566.254 0 0 0 0 0 0 0 0 0 0 0 322266.1619 1743788.664 0 0 698978.3134 0 0 251364.2059 0 0 0 0 0 2339558.075 0 0 846057.5156 329267.3998 0 1392551.03 255803.7236 0 845782.1133 0 0 0 0 0 0 0 0 518226.6904 4140327.148 0 293.0317_21.5 C10406 Tricrozarin A M-H Unique NA 293.0317 21.5 3 293.0458_27.4 11530676.29 5202847.415 9534121.333 8997025.87 9331810.804 8907638.352 7180699.693 6729661.188 6847678.199 11038182.89 11011238.76 10993416.37 7544408.601 8896188.334 5600402.659 6837108.466 2966147.472 3939504.882 7734222.931 11677085.72 12803734.68 6910436.74 7499155.874 9304027.728 9397619.488 8236978.388 6071755.165 14374327.63 8951359.836 8039440.684 8244355.043 7927525.968 4831335.63 5228617.058 7738551.453 11870615.79 12034097.63 7271978.948 8141232.268 7297359.682 7516559.798 6802792.855 11279429.73 10779312.55 9727415.185 9713618.22 9381192.862 9224879.585 2995286.135 4878062.594 8071005.878 8880340.474 6690741.041 6728385.45 7573963.455 9418689.992 8919415.25 7850851.549 7372706.92 14258477.96 7490253.296 7275488.372 7843504.15 10451680.75 9616532.804 7820570.559 10170171.83 11607064.3 11037875.46 11374773.21 5821203.558 6316055.377 6827980.155 6289674.356 8641001.676 9752387.273 4720988.238 9800809.491 7710110.939 6692231.813 9097078.076 8726691.856 10574398.27 8194336.128 6251054.121 9554717 7825202.397 12668006.95 8668382.219 9152370.46 6768406.683 7464905.168 8344077.769 8421655.975 8836197.341 7993235.111 4281350.043 3976149.323 10442920.16 10854474.61 7331446.936 6871046.969 9239858.891 10898112.5 5536189.827 6247453.642 9191415.156 6177896.465 9786758.573 9037853.258 1611965.469 12432815.03 8054190.617 10185666.62 7839613.008 7322214.082 7704531.633 10153354.8 8999105.889 10020870.01 7336070.418 7569964.214 10881252.15 4618252.451 5279528.196 7226106.541 8801893.058 5373249.39 8825426.359 6532333.083 9905235.696 6930751.512 8637688.721 7626555.394 11167577.15 9695825.155 12037780.88 8278546.078 13614903.61 6019780.224 8492180.084 7984125.834 10004577.24 9734647.659 3688112.073 4174650.446 9631494.49 10101176.84 6178768.158 5661597.717 6943613.706 6057781.125 7716948.735 7644366.215 11537731.95 5990199.719 5247992.658 5161493.922 8234294.934 11154045.13 8095489.34 11370259.38 7647186.859 7444101.218 8353777.365 7817462.234 6590101.571 5851329.721 5419973.611 6718574.37 6351220.9 11664337.38 6779303.2 10692293.18 12622065.76 9440280.387 9253701.531 8186159.293 7865539.677 10743169.54 12328341.2 8710681.646 6121661.549 13927628.5 10770364.12 9229515.764 8809535.349 10292437.89 10200470.9 3011293.197 10995910.16 293.0458_27.4 C00509;C01263;C01592;C02007;C03567;C06561;C06800;C08578;C09047;C09614;C09751;C09826;C10201;C12087;C14458;C15567;C16232;C17673;C20444 Naringenin;457-Trihydroxyflavanone;(2S)-Naringenin;(-)-(2S)-Naringenin;369-Trihydroxypterocarpan;(6aS11aS)-36a9-Trihydroxypterocarpan;(-)-Glycinol;Licodione;Aspulvinone G;2-Hydroxydihydrodaidzein;2-Hydroxy-23-dihydrodaidzein;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;Toralactone;Dihydrodemethylsterigmatocystin;DHDMST M+Na-2H;M+Na-2H;M+Na-2H;M-H2O-H;M+Na-2H;M+Na-2H;M-H2O-H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M-H2O-H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M-H2O-H Multiple InChIKey=FTVWIRXFELQLPI-ZDUSSCGKSA-N;InChIKey=QMXOFBXZEKTJIK-UHFFFAOYNA-N;NA;NA;InChIKey=WBOWBLGZAXVREM-UHFFFAOYNA-N;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=WEHXAEGTVPWKDY-UHFFFAOYSA-N;NA 293.0458 27.4 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 293.0857_37.3 0 68025474.42 100479513.8 103602650.2 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 93259489.56 107531735.2 86348104.87 77020627.67 101616883.6 99612987.1 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 54306894.81 68716607.11 54341865.26 46271246.71 87306535.23 92258613.56 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 50612041.57 64247292.31 42240373.41 68844955.45 96868840.2 105580969.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2598621.512 0 3274098.302 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 80423871.62 88867975.39 73029871.19 0 293.0857_37.3 C11156;C12256 Triadimefon;()-27-Dideoxypancratistatin M_[-0];M_[-0] Multiple NA;NA 293.0857 37.3 2;2 293.0973_19.4 0 0 0 0 0 154799.2372 0 0 137729.1359 134243.5122 140569.3204 321477.6014 328745.0952 410591.0689 0 131158.1364 137861.5013 0 59699.69952 54333.22574 0 0 176712.0233 56024.35202 115485.4361 218489.2926 88263.95484 170169.1778 141639.1694 0 80389.05062 78884.4966 78168.0423 130781.2101 94100.22093 172937.0866 280453.9748 0 0 140992.8898 52898.84643 151144.69 87991.66018 57308.92726 0 1012249.215 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100493.6759 126232.1462 0 0 0 0 166519.2015 0 0 0 0 0 0 0 0 0 0 0 1224026.929 86080.64559 0 91891.74725 0 165223.4788 238761.0565 129717.4732 0 0 375624.3526 0 246656.0687 0 0 0 0 0 0 0 0 0 0 31862.11712 0 69301.31165 0 0 0 86315.89645 0 436988.8624 0 572057.4144 30948.92196 113136.2858 0 0 0 18245.10826 0 0 0 0 0 929622.3133 0 0 0 67371.31343 127799.2123 0 0 34358.9469 0 153283.9433 467651.9802 0 0 10133.9755 691585.987 0 38991.98674 0 0 0 0 0 0 0 0 0 0 313144.9211 522959.442 54549.44926 958140.4895 550002.1017 77376.55445 21661.99673 90379.62027 216205.3446 97171.89165 0 39740.27158 0 62094.55658 0 0 0 79723.90755 0 54683.02351 0 0 110967.6206 128003.4444 44259.94241 55009.60644 0 0 122033.8597 61081.10786 0 0 0 0 0 0 0 0 162397.7943 293.0973_19.4 C03411 N-Glycosyl-L-asparagine M-H Unique NA 293.0973 19.4 3 293.1377_44.6 937406.6623 4596854.969 17217911.63 17402194.63 0 0 0 387261.3792 336870.3781 343324.0787 396444.3484 349132.6174 0 352574.2244 0 0 416457.7461 0 349550.3898 321563.2001 0 355283.2806 1015930.501 0 0 0 699314.6885 370669.9706 324806.25 637357.2897 0 0 339438.2447 556662.5496 334112.4257 374975.8065 345942.9222 0 363470.1946 324303.4666 322213.7124 0 340352.8558 0 0 0 16842102.17 16887092.3 5162538.238 4256792.839 18717475.95 18597559.07 620880.4625 492852.1001 473130.2614 871543.3968 0 1260002.429 0 450715.4102 1440530.04 0 0 448457.7732 543767.7417 521520.6214 470801.1835 0 495017.4161 482484.882 0 480262.2752 0 520366.1773 477255.7164 0 488945.6271 0 0 474132.1601 511371.3498 0 658885.6578 702798.3624 0 1033928.118 446798.0657 470051.5714 667289.1131 460662.2657 474687.4666 0 482477.6344 0 16190834.52 16990031.46 3749346.173 3712189.041 15860262.19 16408289.92 305342.0224 0 386063.1744 32763.33019 148315.8247 0 0 0 64257.15021 188502.1167 715438.6597 22758.98262 0 0 40756.51365 0 0 462777.0681 4182.918983 0 0 0 11333.74644 0 11737.70155 646003.5908 7594.813092 54047.1065 0 0 0 0 0 0 0 0 0 0 417979.151 386481.2209 294013.2736 0 14828912.34 14652842.71 3338952.133 2497516.251 12881608.93 13146592.2 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 12942930.43 12872670.02 2439149.127 0 293.1377_44.6 C05795;C19704 D-Urobilin;Dinoflagellate luciferin M-2H;M-2H Multiple InChIKey=DOKCNDVEPDZOJQ-MBTHVWNTSA-N;NA 293.1377 44.6 4;4 293.1754_289.6 1576589.846 678854.6596 1351313.155 726531.8028 1334095.061 681302.7199 687146.2684 598993.2372 1315877.011 480013.8079 512590.0421 410853.4873 0 413885.4662 608008.2 513191.4119 1001533.366 497272.7376 599417.6514 558029.936 525327.7039 429109.93 651303.3362 762844.5224 998378.5308 660854.0521 454576.528 487645.2362 579709.9634 425404.3332 412508.2141 1284430.221 620900.4798 612957.0233 767687.7657 642054.8758 1397003.997 1090900.481 631216.2582 565939.5371 1164805.096 1833972.985 571773.8364 480297.5651 731615.0007 452257.2579 1213021.482 1071381.964 3315283.649 1202867.335 1461310.12 633397.3905 652938.6234 747498.2593 385034.5877 745393.4743 258809.1727 719753.4319 385383.4268 532832.9481 475684.2879 361078.1531 697194.9242 0 557054.8676 837346.364 0 0 1764779.956 548201.698 1270134.533 283335.133 356325.8627 594472.0857 848204.0733 1344436.53 1697047.149 1396499.116 628865.7867 1546204.342 1322570.193 1182759.147 617445.5284 1214420.519 943923.3239 360441.7971 1326963.363 596823.9958 425216.0804 1079071.309 1092457.551 1033524.304 308328.5378 324626.6685 983088.0424 0 1088756.552 1542486.371 739328.851 869142.4725 341840.7931 787840.1061 248251.3176 1209434.256 1351192.683 983234.0145 996101.8455 1270853.347 814427.8162 647093.103 381472.4866 897206.8296 1431723.173 471430.1914 567457.4086 584381.5826 303016.9483 1466883.791 1054465.694 1325236.024 703207.2991 405600.194 1633062.223 821969.4589 925510.8958 1184574.516 2541468.825 255806.6718 242051.4653 808001.805 530937.7396 930907.7387 726943.6645 376563.4502 1146968.252 1481952.881 327275.1569 2139207.071 1628422.415 994366.7773 521559.725 302724.329 1977753.297 832918.3264 743135.4835 943812.7337 1019733.797 561340.4241 489093.1515 971947.8388 1353987.492 175815.5666 375928.1536 956680.248 754189.1113 530414.1236 561548.4146 306984.4728 592467.7417 860384.9131 925750.6124 422155.6993 0 0 1195262.883 787775.9311 482317.999 946862.8561 763405.2714 369858.2282 724584.1262 529900.8177 578670.9406 0 997217.7692 1643076.636 308793.9291 933598.1589 1201548.681 661095.0405 420016.9753 891651.0931 581536.4184 538282.5904 1168805.8 379678.0456 561790.6659 1751322.326 1717914.087 1967779.446 2635924.217 293.1754_289.6 C09709;C10342;C10462 Phytuberin;Embelin;6-Gingerol;(S)-()-6Gingerol;6-Gingerol M-H;M-H;M-H Multiple InChIKey=YARAJYKHRCCDLG-UHFFFAOYNA-N;NA;InChIKey=NLDDIKRKFXEWBK-UHFFFAOYSA-N 293.1754 289.6 3;3;3 293.1763_187.3 8092955.447 10138974.65 9321705.317 10045538.32 8316194.384 8559842.387 14532823.64 5291539.058 6753979.886 4349315.934 7438430.025 5467474.842 20374163.53 6700222.755 6569821.927 6079256.13 6957755.276 9034761.353 6580801.925 5753575.222 4718931.208 5308022.286 5543311.221 12442210.43 6787439.687 8361754.824 6174609.963 6497953.86 6267796.025 7538350.717 4595630.28 17734235.8 7460686.68 4403145.596 10708436.21 5462465.608 11480970.06 8846719.375 3567189.98 4195759.65 3873672.309 5348221.618 4238259.727 3036871.474 7844675.568 7469007.197 7161026.868 7861747.215 5623768.366 7155744.846 12188251.41 12175908.35 8646325.767 8976454.811 8916970.923 8683767.576 5507031.503 4288262.089 4025501.387 8099329.638 4516480.397 4296421.749 8765450.165 18484392.73 3932793.603 6108008.352 12141473.68 16248754.68 6502118.559 4150324.251 5861486.743 4201289.528 7392156.377 7130408.921 6216405.456 7639174.38 3941280.251 7176092.537 4716806.972 6721677.616 6234268.938 13256073.49 6071194.947 6068758.683 4488600.81 4687723.957 4004574.197 4867947.043 5224151.97 6358180.52 4183813.445 15701962.8 7088490.294 6609046.618 11120797.54 11824450.34 8829964.161 12934473.19 14624857.88 14684121.72 5834439.632 7246419.399 6654583.624 3954067.26 4077354.167 4322147.668 5446433.447 6425331.055 4740763.767 8600179.496 3805563.767 4962775.854 3991145.825 4983958.057 5018078.466 14579236.8 4626265.518 4632786.559 7895817.275 5215859.869 6353460.963 6671000.712 6357846.26 5098516.823 4323295.252 7061835.436 8220149.944 12044436.33 6801423.775 4920737.974 4499669.09 5827774.071 7519857.785 4682575.71 5047849.709 9621322.28 13010898.39 13203253.95 7285785.454 6257102.307 5989857.08 7601161.911 13515275.27 13508647.19 11353253.94 10143246.38 9248419.633 9973027.763 7738708.464 8519771.108 7158149.283 7851300.831 5451048.93 8209675.663 6360249.166 4883679.42 5721301.557 7136255.564 6831755.641 9103392.798 5602905.149 5752691.701 12134992.98 14210558.8 6938273.321 8176626.852 6829605.729 6967904.996 8128664.415 3583857.12 3719964.771 3188405.736 3681165.414 23226679.21 5394457.512 8249325.78 3597177.654 9960414.47 5648133.532 3639260.982 3412410.391 3864705.718 11836941.64 10076444.11 11248788.03 4347746.358 4406807.227 7602150.986 7352799.811 7869281.28 6507141.175 293.1763_187.3 C09709;C10342;C10462 Phytuberin;Embelin;6-Gingerol;(S)-()-6Gingerol;6-Gingerol M-H;M-H;M-H Multiple InChIKey=YARAJYKHRCCDLG-UHFFFAOYNA-N;NA;InChIKey=NLDDIKRKFXEWBK-UHFFFAOYSA-N 293.1763 187.3 3;3;3 293.1872_151.3 319706.3883 0 0 0 0 0 0 399124.9875 1248228.874 213680.6586 970468.8199 777310.496 0 0 0 91662.2762 0 0 0 1012267.959 863821.0204 460569.9099 0 851829.2366 0 0 741483.839 498774.2663 862847.4482 0 2088709.188 0 0 5569403.195 182192.4915 0 1049023.015 430846.313 815758.3631 755682.0414 311181.8673 2757255.899 0 439070.1513 0 0 0 0 0 0 0 0 0 0 0 0 0 490679.2939 29246.98261 467282.8855 612281.6306 789191.2718 4536915.111 2779643.128 573475.9377 1505183.186 0 1203991.905 488004.8745 35934.74002 2656479.94 2412861.677 0 0 1704091.232 327118.3109 1291611.001 654202.6777 140945.6178 0 2097058.018 0 49342.97094 0 0 1747998.684 78638.04382 1568245.672 1431841.496 1435356.279 179013.9776 0 0 0 0 0 0 0 0 0 0 0 1348741.033 703015.7703 3721350.769 862324.7238 4013922.927 336851.8618 204571.8722 2876171.09 1946947.697 212741.629 854507.9328 319683.7591 1626779.611 0 0 200741.4423 194784.7357 347648.3109 0 0 773537.174 309800.7151 1551159.449 0 179679.9501 395385.475 312468.5107 472054.7479 0 172261.7952 0 646877.2359 814843.9656 0 268475.0029 718860.7403 413833.6498 332021.2533 0 0 0 0 0 0 0 0 0 0 0 0 431877.3428 146035.9991 186569.187 0 0 0 0 0 213581.48 0 0 0 0 0 0 0 0 0 0 2182779.902 1096203.176 628551.9794 1746847.28 0 804435.6256 4972358.006 1349012.444 742813.0455 701255.4761 562095.468 599757.9212 146219.0833 1185476.809 0 0 0 0 0 628452.8088 293.1872_151.3 C07383;C07895 Proparacaine;Proxymetacaine;Propoxycaine M-H;M-H Multiple InChIKey=KCLANYCVBBTKTO-UHFFFAOYSA-N;NA 293.1872 151.3 2;2 293.2105_197.7 3670860.217 64406625.99 43600324.02 43635852.21 626182.3798 556916.3947 1096960.296 1487802.027 2949505.995 671465.8196 826443.2674 2101216.403 1540262.329 811196.3858 584678.6451 448294.5566 2856073.82 366436.6385 245632.1176 2161297.149 3656656.896 1132771.858 465964.7872 2618883.426 273496.5443 434995.0188 3207307.935 1559200.635 787381.1372 7844075.673 2223428.232 295232.5736 670229.0779 2519884.142 776547.1813 884720.8061 1523613.589 412012.7113 883395.5115 1397043.873 707104.6356 1378413.73 642777.1709 1485399.658 184447.323 242288.0921 44655690.88 44256700.12 71422925.75 56124457.86 54563185.11 54886338.26 911105.9724 826660.0403 1406074.789 958808.9184 1022990.548 1921579.286 1518768.94 1337809.164 1255821.063 1925279.005 2785859.729 1549728.487 1680791.151 1059633.257 878892.9675 2068592.253 937811.1232 1163964.825 2935694.116 1840167.951 715080.8533 700024.6263 1680512.41 1236631.754 1654235.363 1358722.11 980110.6992 1070484.525 2007683.991 726214.7196 1354973.656 665194.6106 634228.0518 1646531.591 920205.9052 1806730.589 1801721.313 1865988.493 987259.4443 461055.1451 657035.7358 777993.5968 45949272.64 52012354.1 53888614.81 59274483.82 50008972.32 49529263.07 311197.1433 0 628444.5679 476424.1677 1588567.488 1180116.243 4204490.31 247755.4113 409152.6647 1700306.1 1505562.579 0 342227.125 245545.8318 2371962.399 158565.6804 0 472972.8722 205806.7476 2255792.957 145038.1023 299069.6741 1517770.911 3751208.07 4151554.188 99380.12948 1400789.915 3019890.624 4835049.932 4033729.542 814680.7289 1999487.576 943408.6353 2404342.054 1976298.038 1077373.091 155155.2335 2796237.501 4018164.532 866320.1138 280428.5098 0 47784829.9 48179602.26 59201822.38 59892450.8 46701857.02 47458115.13 54446.86225 130324.9865 61623.39691 0 330877.1454 0 0 939009.4385 8317886.792 6864407.464 1188345.166 0 51763.28944 0 2190149.844 8197249.086 2440514.023 0 475085.9309 0 44277.53369 0 182253.5603 4044315.938 540713.4789 0 0 0 0 14461807.11 252359.5004 554548.8943 152396.9272 433113.7962 0 0 309657.7909 0 0 46549492.96 48590464.58 54866150.45 6528428.467 293.2105_197.7 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 293.2105 197.7 2;2;2;2;2;2;2;2;2;2;2 293.2468_254.9 5747255.564 4612126.842 4906236.678 4727988.673 431734.9004 425594.0094 463680.304 896865.7203 586958.4379 725423.4287 359350.3428 649532.691 455547.2167 281477.0265 0 291222.946 316171.2175 294884.3447 300330.8925 327736.4822 291854.5072 323905.7053 350965.0584 739067.9831 464275.2646 579457.1789 728345.8687 494489.4851 262364.0174 402888.7954 642263.1915 449781.4153 368433.31 683320.6825 536210.997 350592.106 600476.3595 439226.2746 918483.201 372529.7754 614202.3971 387891.6207 295662.8428 523979.7078 650715.1318 608554.4123 5461318.087 5133079.099 4466210.284 3763784.647 6115068.1 5807967.693 565258.1936 480532.5801 620727.4587 426994.1055 378407.3858 425842.4059 336416.1508 372269.3664 443933.6287 405495.4835 542387.003 485793.6902 1297344.029 443829.2429 1784739.681 1130020.611 279364.6814 440501.6885 449164.3217 476841.0582 589166.3286 569893.335 471336.9575 509257.1489 506197.9902 414998.0417 322662.6391 423073.4188 276198.1989 732900.644 549617.9617 354557.6653 891705.2175 441753.9716 388239.6923 1151640.21 570561.1271 1098307.05 1142450.118 453433.7673 545168.0878 481554.6616 6068209.621 5985517.109 2904975.569 4622448.336 5037064.919 5191931.332 280447.5116 148356.8971 265759.8536 764651.7534 487944.5355 464039.8428 671477.313 723257.0931 978329.6664 184670.2228 1351348.843 567937.8959 1114609.404 949846.3427 239724.5823 526357.5681 876296.6085 1088478.234 1220110.372 168911.6923 304899.5731 356621.5511 91379.30228 0 123284.7761 981176.8603 351711.6524 455419.0022 480356.2515 1645857.372 2046060.2 701737.8339 123635.53 1339682.88 265945.3021 440053.0448 145199.0166 355382.308 1073534.626 809898.1388 212246.2279 330810.7011 5500702.542 5276759.055 3358479.062 2824704.772 4420239.359 4338855.404 122503.5698 552676.4075 645319.5338 0 464080.2743 131839.1039 143331.4868 0 1719585.395 864418.035 147555.3375 289461.8366 0 0 125607.2627 971915.9667 700611.3083 95814.36209 58572.52744 75770.07706 0 0 899777.6997 0 0 210193.263 0 0 0 1316306.8 0 0 0 0 0 363300.0994 429834.7421 0 0 4747203.507 4247897.033 3225343.439 5249566.18 293.2468_254.9 C08366 Sterculic acid M-H Unique NA 293.2468 254.9 3 293.2694_171.4 0 0 0 0 0 0 0 0 374594.9688 0 0 0 160203.3638 0 0 45933.3981 44585.96336 64108.33037 0 0 0 0 0 91262.14909 45787.4042 0 0 0 43839.24905 54373.83392 0 138840.1131 158623.9435 0 0 264746.8566 74700.99884 60790.41406 0 0 0 0 0 0 56129.42364 60559.12623 0 0 0 0 0 194761.2403 796169.9504 86708.25865 28573.87355 0 0 0 0 25563.20796 0 0 559217.2667 86122.07084 0 0 63663.33402 94892.82269 0 0 0 0 0 0 0 0 0 14380.46813 0 0 0 57783.13754 386189.8625 0 0 0 0 0 0 0 0 97187.19842 0 0 0 0 0 0 0 788028.9957 0 0 0 0 0 0 0 0 0 49307.1866 0 0 0 0 0 69428.10551 0 0 0 0 0 0 0 0 0 0 0 67032.08463 0 0 0 0 0 0 0 0 64162.80612 0 59696.66381 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 35505.51702 39552.56512 473957.5752 122066.8119 0 0 0 0 0 0 0 110338.3754 0 0 0 0 0 0 0 0 0 17538.44483 0 0 0 0 0 0 0 293.2694_171.4 - - - - - 293.2694 171.4 4 293.8894_200.5 1404692.908 0 0 0 0 0 546868.887 364763.3541 902759.1911 553611.9516 431214.2479 637869.539 1125684.073 351608.5632 487358.5442 762516.3937 934363.6035 629532.32 360611.7504 446625.8699 236830.5445 438722.0239 853998.6932 586109.4416 1286325.025 999533.0299 1033365.748 393926.6148 326070.2758 0 1360262.849 1013330.749 582276.0105 676933.4529 467627.4551 611313.6478 556265.9499 665247.7417 1523787.102 1102115.164 1130463.245 890815.6504 980007.1072 1128173.499 1044229.696 1738675.384 794322.6812 116924.4613 0 0 0 0 0 288381.3602 342823.5786 348140.2892 482246.4032 397142.7749 394074.562 387192.6657 596745.8251 668679.1881 396993.4219 4985647.02 2692097.418 2265144.883 1486452.9 670622.5048 807722.5869 1102863.261 553939.3337 546004.1961 1803048.619 1679974.345 665146.9447 373883.8389 299201.2569 625874.4234 840827.3872 215824.9013 305368.3303 392271.5337 397220.9047 438697.8947 391429.8039 695922.3118 761617.3781 802170.6236 439049.6946 794652.0343 707023.6484 415330.6129 653103.3024 491014.6375 81280.87191 101442.6741 0 0 0 0 721805.6055 247535.0829 245049.5953 729391.189 655337.9265 293392.0532 580280.9587 513012.9491 0 1042318.274 0 1690595.967 412910.5337 0 482810.3436 492363.8334 1316073.051 518061.4698 660304.5122 1077525.506 3872384.709 4138758.009 1062778.646 0 669302.7451 1031922.754 718133.1559 589915.652 436948.6181 663884.7847 0 1625642.991 567252.1758 653110.681 515502.4602 1306403.243 988082.3392 1361423.414 566534.146 759376.5201 1499966.939 2635397.625 330280.4189 255756.3952 238217.5224 86048.5991 94064.33818 0 328265.9577 212588.2437 211288.584 316224.7344 288541.0679 402919.834 396366.8237 383549.7545 314994.7328 471038.4036 575252.4418 353876.6987 325115.513 122615.9272 521948.3373 304600.6584 432553.7462 497673.5529 372214.8081 1427385.414 2101432.19 953206.1672 738533.9597 769455.1657 2736420.408 920314.61 980976.1277 1482720.543 664731.1919 681572.7666 3900166.282 772468.3405 654671.0844 993619.897 1380581.654 1002263.003 693452.878 2592926.828 1372645.982 0 264012.2053 0 201149.2105 293.8894_200.5 - - - - - 293.8894 200.5 4 293.9886_27.2 5068468.386 2704529.165 591889.0054 1064528.432 1672869.695 1495329.894 4568684.521 1849642.87 1565392.231 5486644.877 3830848.807 0 3304965.815 2247513.869 2069307.123 3025480.428 2972437.557 1846727.031 2379799.561 2355057.913 3791904.234 0 1824639.467 2063039.056 2254030.756 2262934.645 3745499.615 2585851.741 1353434.562 6044008.401 3540203.408 759827.3458 1628079.746 1219737.747 1549797.205 1474730.307 1792712.656 2232592.256 1800051.145 3951382.872 1868510.988 0 2003295.155 1388834.395 2966408.038 2698857.659 567614.1815 603037.4135 2175261.228 1703688.654 0 0 0 0 0 1646978.283 0 2138934.296 1021773.131 2284319.828 2070201.014 2675047.81 4124914.642 0 1630689.514 2025210.137 4615606.018 2011621.708 0 0 0 0 0 0 0 3307118.489 4476808.082 3320599.772 2259478.223 0 0 0 0 0 3512107.201 3657350.247 2119854.373 0 2360648.246 1892776.914 3319391.737 1820911.751 0 0 0 0 1652816.559 1745882.794 0 0 7455737.026 0 904033.0403 0 1361994.551 162775.6721 0 4492752.148 2110242.136 2079299.409 1530823.816 1539850.223 0 1081801.085 2287912.18 2367305.723 1688235.321 0 532404.5019 3858725.976 0 0 3998934.838 2703619.43 2899836.226 1704946.174 0 585519.9939 1627039.089 2490867.038 3891952.04 2033999.269 0 0 5196310.307 4195192.943 4499964.297 2093136.777 3357355.125 0 0 0 0 639511.9456 1720858.718 1515457.934 726943.9254 1251989.089 0 0 2121117.516 4034412.089 403911.3296 3729829.273 4175067.659 0 6597250.131 1050092.081 2852577.682 2727263.916 3057008.86 2486495.334 1549844.873 1414750.046 4743806.612 1167013.736 2282826.785 3519351.172 0 2445766.987 1894282.795 2830057.941 1272513.194 1336733.323 1457050.258 1841355.097 1663042.447 1514531.224 0 1458296.832 1216278.803 5130892.222 2676515.729 2685673.023 0 0 0 1689189.065 977304.7456 1544334.726 4042804.04 293.9886_27.2 C10964;C14207 Benoxacor;M2;N-(35-Dichlorophenyl)-2-hydroxy-2-methyl-3-butenamide;35-Dichloro-2-hydroxy-2-methylbut-3-enanilide M+Cl;M+Cl Multiple NA;NA 293.9886 27.2 4;4 294.0073_66.8 0 0 0 0 0 0 0 1428829.254 0 0 0 0 1217109.562 1205521.818 0 0 3948023.898 0 0 0 0 2499268.489 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 622306.5573 0 210412.0554 1296542.077 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 43413.59814 0 0 0 0 0 0 0 63588.33473 0 0 0 0 0 0 0 0 0 0 0 0 0 0 474546.9702 0 5298679.846 245686.0623 0 0 0 0 0 0 267193.9408 0 1028600.617 0 0 624689.1712 483418.6311 0 0 0 0 0 3983778.193 258555.8699 0 290125.0936 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2713423.523 0 0 0 0 0 0 1676899.841 0 0 0 0 0 68780.01027 0 0 0 0 0 0 0 749472.4908 947629.1887 0 276138.7814 1005589.549 0 0 0 0 0 0 0 0 0 0 0 0 0 294.0073_66.8 C01690;C07117 Diclofenac;Meclofenamate;Meclofenamic acid M-H;M-H Multiple InChIKey=DCOPUUMXTXDBNB-UHFFFAOYSA-N;InChIKey=SBDNJUWAMKYJOX-UHFFFAOYSA-N 294.0073 66.8 3;3 294.0537_40.8 0 0 11589151.3 11506711.11 0 0 0 0 0 0 0 156236740.7 0 0 0 0 0 0 0 0 0 77577043.82 0 0 0 0 0 0 0 0 0 0 217296996.6 0 0 0 5946390.11 0 0 0 0 30765040.67 0 0 0 0 10977369.87 10926272.45 0 0 25532872.8 26070824.92 3014122.245 2832352.254 0 0 287205395.3 555527.5556 0 0 0 0 0 0 0 0 0 0 4963871.77 0 0 0 2856259.763 2508351.443 0 0 0 0 1602755.772 737109.1196 0 0 8816851.327 0 0 0 0 0 0 0 0 0 3007172.534 2974639.193 23463978.57 23701488.76 0 0 20232911.76 20019086.2 7257978.845 7142456.306 0 0 0 0 0 5989557.482 0 6009773.417 341271558.5 0 0 0 0 6220789.176 0 54483920.44 6104384.385 0 7133713.092 7200713.95 7827756.114 0 9715085.385 7225222.794 11352790.22 0 0 0 0 0 13288054.56 0 0 0 16758505.15 0 0 0 7303653.156 7161057.52 19069161.2 18547267.93 0 0 66588879.3 68925304.32 8417422.356 8384589.026 0 0 0 0 0 19090900.2 0 0 0 0 0 0 0 0 0 0 3307581.458 7696277.299 7669162.069 0 5352623.162 0 0 0 0 0 0 0 0 0 27015368.72 4740497.379 0 0 0 7744129.315 7587613.435 64495386.22 63109308.66 0 0 294.0537_40.8 C13061 Acetylsulfamethoxazole M-H Unique NA 294.0537 40.8 2 294.0894_35.9 0 8363455.019 11832972.52 11948496.86 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 10156885.49 12132157.5 8583422.614 7773831.571 10371842.39 10180240.21 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 2102873.475 0 0 0 0 0 0 0 0 0 0 0 0 0 6626132.199 7382886.183 6216535.805 6245389.433 9649915.397 9601463.136 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 6491259.314 7120157.981 5881921.853 6040842.342 10112095.41 11011243.1 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 7357927.867 9200740.702 6450983.302 0 294.0894_35.9 C11156;C12256 Triadimefon;()-27-Dideoxypancratistatin M_[+1];M_[+1] Multiple NA;NA 294.0894 35.9 2;2 294.1412_44.7 0 0 2443538.889 2470109.566 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2458052.267 2352585.565 194579.6534 595715.485 2883503.383 2807109.349 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 0 0 0 0 0 0 0 0 0 0 0 2359255.079 2486341.972 612413.0934 444560.1613 2325737.58 2356725.305 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 2309597.094 2213156.187 470786.2523 0 2445285.784 2449896.227 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 2514732.189 2514399.856 512628.7435 0 294.1412_44.7 C20279 (2R3R)-3-Methylglutamyl-5-semialdehyde-N6-lysine M+Na-2H Unique NA 294.1412 44.7 4 294.1777_74.4 862037.4807 0 434599.9584 794679.3325 284556.8396 290949.704 0 470017.2439 196954.7656 448794.6544 246361.0442 126744.4715 324470.3738 171013.3904 117564.7344 136240.9086 91197.5085 2337814.945 192801.8257 0 391405.278 203623.7107 367646.9168 456421.9535 289025.3934 311266.8314 315226.5582 154736.794 193392.217 0 312009.382 376761.7065 102755.4276 400462.8315 39710.63285 383733.6669 162343.2404 0 132956.9386 490422.8865 120318.5904 127761.6909 143231.1151 483953.1278 156843.5655 192151.483 0 0 552470.0112 0 0 0 583623.4007 415950.825 0 167371.1137 0 120202.3503 179359.5315 185512.1041 476662.2737 0 0 0 0 0 107278.1471 175965.3661 0 148534.4748 296044.7637 0 558345.1035 570733.1737 145504.8338 0 55200.1099 183734.9758 145591.214 253235.3203 0 0 0 137496.239 0 0 147831.916 132019.7353 0 0 0 811589.3449 631089.3119 461238.8039 0 0 0 0 0 0 494311.0354 298865.7021 0 191846.719 234181.4993 413404.416 197879.6051 0 202485.9323 0 240578.5609 0 0 0 124368.4539 199186.2075 0 311638.9097 0 0 416048.9941 293350.1665 222808.3986 0 327043.162 202009.7975 176846.0125 154898.2903 0 0 0 0 259238.2463 124486.5648 233264.9091 0 0 0 220660.2556 0 518039.0342 285702.4822 0 0 0 0 0 0 279144.9162 364042.3068 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297039.5524 0 165110.8839 208395.4974 318043.4119 347871.8305 0 0 0 304849.3375 0 0 330753.9969 212343.909 275773.5723 0 0 0 178114.2793 26134.6427 0 0 0 0 294.1777_74.4 - - - - - 294.1777 74.4 4 294.1806_171.9 867869.206 1063664.355 1210364.996 1421690.406 1097632.044 1099658.523 1925894.706 892231.5239 940020.4832 726024.6473 955735.9697 972612.8758 2507050.509 822639.5374 835567.0959 818643.1599 929861.7514 1230202.321 984973.1823 764139.9333 794853.3035 795849.1782 628985.4758 1819176.652 1062978.443 1051567.415 926643.4643 907290.0399 982547.3115 1091311.525 736380.4702 2654297.275 1171263.676 780363.9207 1437126.029 907711.4271 1511893.322 1270487.636 594837.1918 690359.5429 608841.9503 713698.2024 720808.2438 437403.3313 1103046.118 1074838.641 748676.2372 968488.4325 1017474.699 1571624.158 1504696.024 1509114.658 1151420.499 1104903.609 1359518.648 1289131.007 633769.8827 661106.6205 530879.5185 1166888.275 788773.3224 741282.4715 1161218.087 2251165.853 673091.5297 815655.1356 1267548.349 2027402.987 1213709.357 638220.5727 665715.8861 447264.1104 1078283.361 961905.8811 776533.328 1387957.743 643982.3254 1020947.519 621702.7869 1050031.999 1049313.805 1767767.238 1067704.83 985602.8813 645270.5394 651904.4582 680670.4229 703738.2359 846709.3641 794998.0136 659820.282 2223627.23 746855.8089 904884.4629 1288936.624 1519187.452 1213948.414 1574696.753 1895668.757 2047171.845 828020.5124 842602.3886 1450268.723 728647.434 719782.9441 624496.4622 761440.8657 1169112.663 544063.2436 1243576.352 525571.9127 532654.6229 695603.8328 912409.5682 599770.6292 1853006.21 595573.5042 549428.8135 996211.441 958138.7899 896743.6238 758529.6221 765026.6296 429185.5729 507189.6301 916915.5811 1219514.184 1454515.191 963779.6943 697162.0882 740905.7431 859870.5038 1047411.827 574217.3122 713074.7481 1239530.71 1567564.207 1634091.056 935191.2826 1302906.509 628093.0816 690403.0689 2022579.239 1915532.32 1713601.065 1368896.008 1245438.765 1280032.552 1026237.208 1054836.001 968352.1269 1213875.932 847333.6813 1573261.082 1000199.195 723026.1021 850594.6875 1051662.634 933147.5307 1196755.501 836398.326 665595.7974 1634539.22 1635806.139 1090145.409 1218853.008 954347.0319 1054013.2 963669.3528 457226.264 516204.466 416837.041 447941.249 3214504.135 687742.157 1006414.175 429942.9462 1269371.957 719010.9845 452133.7175 472864.8229 582086.6214 1522299.2 1426450.369 1545928.912 585304.6962 619043.4088 978116.1965 969550.0596 1148576.163 844492.5141 294.1806_171.9 - - - - - 294.1806 171.9 4 294.1904_151.7 0 0 0 0 0 0 0 126481.2824 191323.955 0 128078.74 111378.5376 0 0 0 0 0 0 0 133395.0655 126320.8539 65607.79143 0 113336.3903 0 0 93748.33373 56640.2967 136716.56 0 334607.0328 0 0 976224.3681 0 0 141037.0344 42745.31638 103533.1886 105791.9869 63208.04933 448771.4953 0 62168.25117 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 52134.15076 569948.2753 243822.0157 0 110658.1034 0 96483.71089 0 0 309558.2158 274019.9987 0 0 141633.8296 0 82821.65278 0 0 0 174747.8444 0 0 0 0 156912.6002 0 127501.6022 94675.234 116106.0606 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229605.5866 0 247181.9662 0 0 202300.3797 98372.94002 0 48497.67002 0 106963.7945 0 0 0 0 0 0 0 0 0 90250.05714 0 0 0 0 0 0 0 0 0 0 0 104985.7477 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282666.0385 105296.5319 122886.1727 208554.0949 0 72887.2723 735208.718 147279.5421 74372.28119 76153.40546 59632.43914 0 0 136001.1198 0 0 0 0 0 73962.31791 294.1904_151.7 C07383;C07895 Proparacaine;Proxymetacaine;Propoxycaine M_[-0];M_[-0] Multiple InChIKey=KCLANYCVBBTKTO-UHFFFAOYSA-N;NA 294.1904 151.7 2;2 294.2139_220.3 560925.2391 5132957.541 1505755.877 1462460.025 0 0 272492.6904 365666.659 510847.8043 218211.9706 227343.7796 480346.0427 309464.514 226366.6452 176743.6653 357191.0187 629749.7845 0 0 482835.9594 848981.9885 228633.2813 372605.5539 467985.5459 0 0 577613.2066 347217.8197 211495.9334 571441.9797 501307.6343 0 0 384015.9807 219601.131 0 312433.1308 188759.656 229730.5136 309517.2331 231571.7326 323004.5638 175544.6599 233028.9766 0 0 1472291.983 1447820.206 5746899.054 4216194.179 3197893.684 3187501.013 0 0 131739.1396 120745.5573 2675927.566 284343.4061 194862.3731 122148.3639 156576.807 181750.808 324036.1996 168756.2284 187227.3647 109803.3263 0 263444.8194 78142.57788 120660.1987 416979.8693 217692.5818 0 0 212211.6041 105491.8641 187096.7761 82354.56827 175135.6825 0 260492.9744 0 144359.2973 0 0 199936.9619 357468.5652 230330.7635 205068.6833 199332.3098 117006.1002 0 0 0 1388654.136 4334685.932 3928930.348 7062739.206 4753030.499 0 0 0 36305.49514 543361.9724 216981.9145 90960.51806 660284.3502 0 11891.34808 138258.8108 217527.4089 0 167714.6079 197433.4514 306657.7702 0 0 44186.96476 80557.32107 394365.0634 0 0 219987.7738 755910.5622 557750.3469 2365259.914 182239.4687 368926.2531 819140.541 772078.6743 89941.26915 310236.1957 168200.5446 421916.8186 287223.9107 85841.26261 611625.2541 488354.3408 616019.8909 103707.2205 0 0 2849983.831 4430317.752 6996871.091 6308504.075 0 121986.669 0 0 0 0 358145.7939 426390.2955 762844.697 60521.77217 50234.77401 1102219.956 59050.78235 293973.784 66404.62807 0 271651.3716 1302447.018 209466.9004 0 0 0 0 0 0 594086.6032 0 0 0 2389197.023 0 2538504.067 0 0 0 40728.35252 0 1150961.863 0 0 0 3713166.048 2127105.319 6831252.276 217637.2621 294.2139_220.3 - - - - - 294.2139 220.3 4 294.214_168.6 1144149.597 8143552.527 7996775.717 6817659.096 0 0 64662.17567 0 107380.116 0 0 44755.80473 118859.2887 33467.07712 80473.36924 0 90395.92579 0 0 51744.05025 85734.56831 34249.93408 219635.4053 64195.46374 0 0 166464.2094 0 0 1611717.626 101450.8426 0 0 87622.0375 0 0 34019.30742 34177.00086 33467.38037 34029.31489 64295.84168 49311.0224 0 160691.1132 0 0 9055183.468 9052032.329 8731984.998 4848952.298 8554313.211 8491660.174 0 0 162842.5553 0 0 0 124401.5023 0 162043.7723 243342.8041 257451.7255 0 123977.9566 176035.3986 0 148012.9288 142985.6406 135534.0167 124227.1641 123885.4397 0 0 152861.4221 236770.0019 162579.6218 124196.1468 182621.7485 0 124614.1665 0 153213.1291 0 0 0 205112.0979 123794.1705 123957.8132 153680.1702 125862.3429 0 0 0 9544954.579 9611140.017 5862909.716 4273822.92 7986976.616 7976284.189 0 0 172111.8861 621141.48 353913.9397 0 105250.8368 0 0 177773.6088 100531.7654 0 101431.1284 100433.5591 134104.1077 0 0 99370.08817 0 223741.9128 0 0 186571.257 139561.0186 204099.7903 0 178124.6533 141320.1175 129941.9694 194158.5555 99771.31262 176717.0296 144322.7322 101148.7853 100497.5224 124997.6265 0 101144.9087 289217.521 144432.9989 0 0 8735253.528 9153811.385 8956286.632 9127817.708 6912857.678 7110913.811 0 0 0 0 0 0 0 0 1121412.655 928635.4947 22520.60911 334121.5517 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 0 0 6954499.934 7141496.061 10052427.41 824016.1422 294.214_168.6 - - - - - 294.214 168.6 4 294.2291_174.5 0 61460.46068 14479.88517 23613.06416 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11087.52294 10520.84563 24487.80639 138321.2395 134036.9728 146878.6211 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128195.2749 130054.308 136326.8657 145329.0387 152300.4538 153147.2945 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86191.22607 93482.02467 166357.7561 243525.7815 197330.25 160363.2099 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198952.6054 179459.9545 212701.3865 0 294.2291_174.5 - - - - - 294.2291 174.5 4 294.618_45.8 1426860.199 1623081.027 1123900.498 1171656.159 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 1043942.048 1283123.679 2328824.974 1167745.264 1642403.091 1926933.228 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1457140.945 1660854.075 1143023.469 1231257.42 1262852.011 1121814.759 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 1009334.42 1049060.646 1350895.937 1424992.69 1271255.709 1194016.61 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 1197884.988 1324178.02 1517148.169 1941109.021 294.618_45.8 - - - - - 294.618 45.8 4 294.7996_30.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359185.0056 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352404.9439 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 78004.43963 0 0 0 0 0 0 0 0 269109.9089 0 86164.29026 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170717.6262 131254.7345 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100365.5564 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.7996_30.9 - - - - - 294.7996 30.9 4 294.8021_26.2 9193532.438 29395275.18 25333032.33 25497858.51 8326169.413 8756462.2 7097620.249 8416666.259 7401587.304 9508103.21 8435680.799 6613595.785 6936880.864 7127652.043 6900815.03 9026597.304 7179956.135 7051795.738 7969112.743 6508773.954 7856200.138 9863354.973 6567531.238 8515236.754 7971501.598 6991321.422 6833211.489 6782651.381 8267622.407 8335318.874 7542566.211 9176583.615 7377378.149 7661855.645 9692238.151 6774845.282 4836013.255 9321852.016 8528445.218 9611615.087 9185270.69 8161884.507 8334897.196 9107759.397 7596331.297 7825190.231 27017078.39 24864129.6 33724916.72 30860090.12 26416256.12 28026819.81 6914756.53 7100038.613 7931794.707 8523334.033 8978893.548 8585219.688 7517225.675 5976011.176 7466528.507 8106692.252 9357056.206 8755332.732 8492761.486 7585142.82 8719982.5 7433395.183 7705903.155 9154126.782 8011391.772 10545719.22 6965460.174 7427950.893 8221445.294 8345930.58 8937429.011 7344331.015 6451749.839 6631443.132 7839675.601 9458321.038 5503862.506 8425369.855 7570521.108 8531464.515 7886378.586 8228792.615 8050223.284 7813116.323 9626089.374 6836289.9 7670342.309 6892419.772 25627038.09 26998433.66 29584929.17 27433986.5 28959656.9 29135607.55 7065660.034 6602961.619 7279460.769 7024883.159 6724926.722 8238839.011 7634994.621 9987963.603 7072457.729 5355028.818 9337285.73 5989688.732 9140144.758 6023874.658 7681841.12 8608773.669 9374627.502 10003956.65 8693778.14 9135843.258 7037244.768 6644854.029 5459728.422 7416092.919 9241745.779 7080631.251 8393597.108 8719259.178 8969212.898 6893556.491 9076052.097 7572055.05 9242589.495 5996300.505 8382872.732 9054444.938 9000612.219 8529733.217 8534351.902 9532286.362 7442768.695 6651628.67 28030666.56 26914591.05 26111362.72 24603394.38 29421739.1 29203126.71 6427334.807 6056249.275 8276290.712 6957172.612 8616110.236 8336590.898 7071811.309 7166143.492 8361124.37 6664602.712 7126177.973 8399274.049 8379284.252 10723462.17 7140799.152 7231113.669 7252196.23 7698293.512 6892763.635 5622269.448 7487685.709 8859190.162 8038950.203 7215217.105 6354206.316 8330875.558 8433239.74 8166498.33 8368289.937 6783574.31 10086021.4 6850549.245 7684209.454 7084480.331 8785526.031 8204553.55 9839480.375 7358665.129 7490636.171 26966087.42 27120794.25 25927422.88 11441513.9 294.8021_26.2 - - - - - 294.8021 26.2 4 294.8134_35.8 29764529.06 165533.2037 0 0 26940823.25 26141013.66 9126676.97 15496338.59 34926093.04 12898767.82 18263607.76 8739709.46 25185303.47 13274871.58 16501590.73 19655232.38 17288010.6 9935572.47 26774915.61 4478873.317 25665442.85 25140702.9 10195796.98 13566798.98 32006705.63 31094829.39 18647588.06 23940810.94 9646047.88 9186021.059 12077018.02 13234118.31 25932098.01 22699788.43 16565707.98 33640050.69 5516976.717 8691302.73 7716360.775 14744084.61 13810896.23 19788764.55 20960123.88 18708376.91 26659648.2 26975194.57 237608.5766 0 610257.5734 3765413.308 3849755.551 3353504.405 12319474.26 12408088.59 24432215.23 10496314.22 12645482.88 14411363.55 14284765.58 14197608.15 7856023.615 13175266.36 32443106.21 26509746.76 12992167.03 8924071.653 10710052.09 13859444.64 38987997.49 15865989.88 12510194.05 18113593.21 11264105.29 10559005.66 25362418.09 44151751.49 19647443.09 9033230.333 8473403.087 23176407.78 9512851.743 7123940.715 19327903.93 21495171.24 18762824.81 19827617.1 17857874.46 19847015.95 11556341.77 12021718.56 7976845.04 27043145.96 33681027.29 33000391.13 3694230.766 3095429.577 3482143.548 5479444.563 5400318.589 4939212.556 9396919.778 8783948.13 14651698.17 24757646.41 21646912.95 11703417.59 13571595.85 12906485.07 16668114.26 29780897.26 33940691.71 7859688.022 21129970.29 16841792.28 11665434.05 13765570.08 11942984.71 18094822.87 14615376.96 12132439.37 8668968.666 8508206.818 13453117.46 10534026.4 25409474.94 51229563.87 10887841.69 35899743.27 37081565.64 31186111.81 14269127.68 13506080.15 23643386.91 6389827.006 30657669.89 8515265.874 12354223.41 10747091.97 12018068.2 11839086.3 21722680.28 21712397.89 5161159.429 4830662.476 5806112.235 3354293.584 3322438.341 3061318.427 7489063.782 7140076.014 16280025.18 5440714.904 17051847.38 6264699.949 14701667.36 20078426.7 10130948.31 9588441.268 13355880.17 24032942.96 13864462.88 30416003.03 10583283.22 21534568.04 15330970.99 28782719.29 11129355.64 7032638.051 6590132.351 17673203.26 30553094.96 16614931.35 9850263.058 28806225.82 17396547.14 14272756.73 25597740.96 17198286.03 14763702.56 18744193.4 17617595.1 17624967.1 16679067.04 42978425.49 18215138.59 23858692.52 23820745.29 3787300.176 4030862.161 4157065.912 46798640.45 294.8134_35.8 - - - - - 294.8134 35.8 4 294.873_43.5 223577.718 0 0 0 2117753.345 2051342.258 1000685.365 710237.9015 1374691.754 1922930.751 2886547.751 2474246.55 848946.8593 1755040.687 995048.6948 2225940.946 583745.7414 383914.4667 1041727.014 1177846.377 1505995.796 4981338.902 649853.6439 3082715.755 2351399.234 2357756.764 1119504.067 1306317.587 2991188.049 641871.5965 2039573.603 1625665.33 3284227.81 839325.5537 1416054.524 3389062.942 2471259.179 4792588.098 1743048.452 3690983.247 3940328.866 5329030.185 2000644.906 1528433.634 2100405.02 2311543.294 0 0 0 0 0 0 462272.2041 556204.8757 2442275.991 812515.1693 923520.2245 731852.2618 954646.4948 4465610.797 724505.902 2222500.695 1692069.39 2967872.682 2104239.536 1738712.127 794098.6386 1576665.589 2628044.764 3088136.633 1237732.302 5589098.857 421952.6377 390400.1853 987504.3504 2330442.346 2042611.74 2392193.418 2476558.123 1624423.972 3106250.258 3377359.816 2926418.537 3274944.446 1378128.52 3829387.244 1919624.713 953843.4407 1941270.63 3148209.393 2027078.543 3080283.962 1934858.085 1861826.392 0 0 0 0 0 0 760706.2829 723951.1616 2525331.581 1622944.745 2254824.346 1155934.708 2164507.024 2522636.597 4530389.098 3125196.392 5958203.219 1090276.248 3910658.958 2219812.403 616267.7295 628259.2484 3016488.832 1940796.264 1081939.834 2967651.583 789894.7479 765038.043 775473.4201 2312209.984 1194500.34 804914.1762 2195737.925 775083.1377 1039826.331 2684443.754 3201451.496 928788.2993 682073.7403 1482145.086 3031760.136 2770991.256 2009843.405 1381064.034 1606403.257 553456.7929 3137034.957 3425136.902 0 0 0 273727.6044 0 0 724952.5511 573510.5526 1275459.61 662850.1311 591462.8383 895908.2364 2180866.977 2230032.321 1668792.804 733430.2707 1090983.847 1807660.406 1487382.761 5146158.333 3450572.644 2467190.932 1919597.143 1632186.542 1738095.908 772214.698 789350.7808 3819222.402 1987597.803 1340208.685 1051187.954 2236741.195 1948814.42 3953713.834 3521294.097 1250979.79 2435827.511 2752574.078 2452565.412 2992985.318 3312632.625 2373595.265 4172308.617 2692815.5 2759232.831 0 275376.369 274995.4163 625518.5101 294.873_43.5 C18243;C19199 235-Trichloromaleylacetate;22-Bis(bromomethyl)propane-13-diol;Pentaerythritol dibromide M+Cl;M+Cl Multiple NA;NA 294.873 43.5 4;4 294.8806_23.1 0 0 184041.5554 175999.2812 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 65614.60705 0 0 0 0 135963.4419 150543.8741 0 68525.24135 101312.2433 769760.6528 53306.75329 133010.5249 0 134393.3648 113418.1848 124300.2991 79644.25526 0 0 0 62548.61521 54766.09206 115367.3629 0 92670.34207 116539.5226 101960.9412 143409.1233 124127.4055 94257.07609 155593.106 102998.6109 124460.8541 71436.05307 112599.6781 97397.84702 111970.8761 127176.4087 124757.4414 0 66727.98129 114854.6973 127573.5549 119842.5451 213379.9598 138727.1167 127760.4835 110865.9614 177122.5941 233839.3896 0 0 0 297211.5801 78293.15024 182791.4047 141169.3953 123062.7213 125423.1443 0 92997.2495 13229.05675 105952.2619 25403.38646 31712.16687 105347.3818 59548.571 75665.54705 74565.04267 147384.5634 66948.42006 156000.877 126979.5435 175212.0284 93457.61392 135721.0047 186405.7868 163999.3984 113190.462 104152.0235 85497.58032 44921.94407 74211.69932 64107.27134 0 111704.5824 138160.3899 125887.4816 39607.6402 188028.7328 115638.2896 140741.8077 144018.9866 107527.036 136415.7726 67060.65562 475364.6659 254837.1953 392158.8868 324045.9425 407165.5871 324051.7344 125156.8876 135707.9073 83221.61807 128854.6334 167513.7686 117843.6739 118914.482 113599.9624 78100.44359 76568.33291 85277.03806 84776.72574 0 0 100792.3416 73410.76081 79142.63317 105915.0493 110879.1628 96351.87812 71449.03226 0 0 0 386657.7219 69272.32443 0 0 73137.18178 0 0 80739.13543 0 0 0 0 0 0 0 0 0 151615.1818 75150.1851 294.8806_23.1 - - - - - 294.8806 23.1 4 294.8826_110.8 0 0 316554.3466 399971.0337 0 0 214159.5353 134822.9783 0 0 0 38468.17575 0 0 0 147123.7686 0 0 284457.601 0 0 131954.3212 47078.31244 162339.0368 0 0 106484.2289 0 0 0 0 202326.6721 0 98388.9972 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94050.61291 0 0 0 0 0 0 0 155576.5856 223597.4076 0 0 307479.3963 126727.9989 466725.1936 408407.7353 95882.37215 0 167078.2318 162891.7041 112709.8088 268746.0401 0 162562.8954 134164.7556 139285.8293 159817.7979 0 151522.5629 0 0 146155.0579 61345.00829 0 0 193851.6077 126664.5507 201298.8806 135207.0934 0 0 0 402639.5604 163927.5569 0 0 142146.1376 8261.18234 68017.72832 81868.59037 99965.17098 63803.09323 123037.2251 40446.34284 103557.2537 15543.54336 0 99347.74036 91402.38318 0 104320.3881 241994.7001 157621.8171 198725.4591 200233.3603 163608.916 99331.13896 0 160311.7729 75249.93194 72087.89596 239978.8669 28699.44274 47065.53111 227590.6937 0 0 0 159803.6643 74337.91486 95571.45274 42933.90299 325464.3967 187885.4544 86945.08514 208136.6841 161635.8225 320490.3361 208590.5734 532156.0076 0 0 0 308688.8323 287403.2275 42809.72131 83876.76387 0 126426.6268 180620.6384 0 121242.2224 327098.3488 117672.1034 27807.88005 25139.27202 187784.5662 0 66474.19066 175375.1875 79362.31005 21875.55738 175477.8863 345060.6242 94626.17004 0 144976.3292 0 0 0 19664.21303 0 92026.28824 0 0 0 22417.55737 376810.5776 0 0 293677.2288 430593.143 0 0 0 149590.7484 0 93755.76804 294.8826_110.8 - - - - - 294.8826 110.8 4 294.8868_154.9 834211.9632 314828.861 0 0 238056.59 183643.8614 239052.2137 414339.7001 300451.649 183113.2254 200144.6082 351590.8839 157970.6931 111427.3304 309343.641 240568.5641 291973.8602 457893.9623 177980.7718 331795.3387 361778.0042 288068.1615 330793.5218 220161.1278 350686.6723 271067.9927 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362063.2914 408582.2024 97610.52535 302311.8495 248833.2487 329027.3575 278629.6617 465036.7296 407783.9054 580157.2233 271643.049 561809.5385 292417.9744 392747.9535 740888.9695 393028.8706 416427.2193 395387.6559 409988.6663 154407.5376 514410.9354 437219.6759 613610.5675 427906.0011 411578.1645 496927.2898 658269.4985 538088.1142 507032.7919 366053.316 436617.7704 572253.9777 631689.6488 242541.4154 169749.8686 364573.5966 191107.5835 188454.0793 174538.9319 331474.7218 362886.4913 203335.4163 370105.0895 350684.0679 312635.8079 543768.9176 163866.3263 428963.9118 369227.9379 249074.7645 319145.0411 313806.5333 385257.3208 290893.0752 231569.3226 188835.0113 291891.8142 128753.5947 317696.9115 455795.6775 353064.9978 347189.1113 407433.4845 335598.1951 396445.0456 814366.7074 544989.412 704889.9195 352688.0557 629876.2419 475091.7518 518134.7567 211564.3033 650604.8011 440858.0617 273720.2663 371811.9336 708448.2947 360631.1387 441069.7372 411150.4064 468093.229 294.8868_154.9 - - - - - 294.8868 154.9 4 294.8977_163.4 455632.4488 112268.2054 106702.9044 114211.4143 120557.0761 156573.3683 206041.3434 198408.5173 193290.939 230906.1091 404951.7759 421139.3369 263582.79 414980.4571 213322.1456 298903.9581 303407.0332 164745.9234 236946.8271 277574.8172 108146.6947 479902.7125 179024.7393 397564.8127 465037.703 140047.3229 115104.7057 298362.3829 207571.9089 127269.5319 330887.9765 356210.6194 218173.2443 387341.6568 417344.6176 136660.3236 217309.4934 377206.1992 338107.5438 440136.3194 215110.5748 343727.9255 373617.9555 232037.2629 327437.896 372207.7059 113509.5205 102980.19 101246.8415 38776.16304 37075.80848 34182.37483 174410.9448 183513.1382 176219.9686 303726.0145 361154.0746 306892.4912 156483.2537 290647.804 171822.0591 318163.0476 433174.8662 273919.1277 577948.3689 389339.5976 320194.4325 325492.7447 351244.1671 111690.9649 232415.226 226033.4173 219947.4812 278379.134 332221.5646 184023.1533 190188.5367 456006.3726 352169.2258 256030.247 208318.0422 225623.3962 382956.4191 294693.6799 258226.4623 356237.4747 377549.4376 251478.0088 280662.5586 231102.5194 345320.3218 382547.3112 305935.471 314523.0834 107604.9087 60159.81113 53734.16939 53763.2314 41156.61959 33922.12156 139040.6636 245403.1115 201339.8104 217985.0627 284224.4031 260069.0014 189133.9355 294358.6458 298056.7757 266471.5263 291256.2163 408796.4443 308081.3755 334370.7592 268889.8462 332234.8469 298836.2437 207053.2069 274718.2904 222032.1966 306075.7606 390437.4433 290751.2414 329165.233 303841.2084 255192.5968 311023.5874 234849.6007 194561.6429 356171.735 272054.0463 256372.8018 265832.2004 551099.9355 223446.7439 481094.3245 464391.1623 433737.2981 416947.4639 212638.0432 509488.7352 360213.464 131439.7885 105825.4419 162144.4204 85839.37667 84486.08816 107438.6992 265096.5462 357551.5525 229844.7591 372237.0131 347504.2337 475212.8832 194057.1185 299107.9956 225266.2744 233819.5138 421373.2647 366113.2766 328801.5955 221309.8145 247224.0699 338202.7615 220093.3396 384084.6511 258301.4682 464191.43 370684.3373 221546.3218 267708.9976 258449.683 438021.8421 393070.2058 201963.6749 283267.8384 329475.3232 430696.2135 396297.3906 301974.1885 256991.6631 434091.3662 315154.4339 348155.5569 222390.8014 458505.444 348037.7009 81274.9445 78148.38138 73992.7993 357489.9068 294.8977_163.4 - - - - - 294.8977 163.4 4 294.9082_22.4 0 10843.19598 0 21303.7786 59289.17676 67438.83446 0 443995.5502 401350.1079 0 133218.4726 353878.0808 21714.96908 10995.45689 12425.67717 872302.9105 369116.9033 413907.0738 338737.3247 339136.816 193762.916 29608.96609 243052.9556 0 59056.91435 55407.1257 0 21696.56013 176337.0419 58642.79909 0 0 11678.30836 0 0 47686.37924 254810.4227 913795.8151 0 0 13977.70618 33778.85048 37156.80609 38009.1231 61043.36008 104053.8844 51150.01388 15395.02299 39006.81916 47763.68591 0 69631.25141 0 0 463404.2443 390144.6288 38501.67048 0 0 523458.0217 24789.93234 56416.92334 71641.36745 71387.41863 44411.16194 0 47176.88185 279071.8589 23793.11455 839485.2195 0 0 22671.94423 0 35946.95033 101917.96 210541.6344 0 25971.03158 75163.19063 29829.70527 0 0 0 47025.06191 27826.33123 0 0 209669.1692 40175.68514 47178.38008 152630.8155 90749.70533 72759.04191 48507.304 46411.28983 0 739407.4064 68167.57047 0 66833.4946 60265.51141 55091.9447 85294.67153 70469.65589 0 0 50044.30091 70534.0192 100080.9229 71409.99409 255431.7664 60148.36531 97231.87125 50619.06039 184778.1623 114136.992 65835.4976 55863.08542 61359.80958 0 0 63683.71513 69043.66726 293831.307 212156.2175 65843.17731 103907.858 205098.4393 80219.47829 0 806614.2821 62879.17376 649538.3069 83750.9273 49849.74818 56019.11768 45352.60572 67648.39748 70502.56894 81328.77018 81704.95422 61535.58967 0 0 37004.60423 483490.6977 28052.24533 0 0 35845.29076 0 25610.46245 26054.92228 120080.7795 45000.86751 39714.87971 634703.3676 337266.7936 35581.2343 7461.545241 69713.80577 17806.64352 68600.54375 58425.28658 46365.30004 218770.93 0 0 0 287738.2519 56463.24148 0 175979.8417 53618.61407 24197.86603 81895.04704 34686.82227 140543.465 36058.64838 0 68804.60658 26334.61088 113475.7769 28232.43746 64836.57738 44897.99111 0 393420.4062 0 138532.4111 294.9082_22.4 - - - - - 294.9082 22.4 4 294.9457_127.1 514737.7562 475205.4439 451575.1021 456562.2636 354019.0643 336487.9476 343491.0599 577701.6357 393595.0265 443234.2902 459443.4885 325177.2681 526445.3134 326637.5229 386526.7752 448743.9067 443994.4689 491404.2333 540343.7566 320298.2238 313223.2571 294764.4135 491350.5105 387166.4131 599984.8763 695366.1451 585093.5673 577788.2638 319559.5343 502775.0153 363785.2112 263823.396 620638.6351 440073.0349 325254.1589 407036.8252 314163.0717 503896.4803 198724.3681 376380.8747 163710.1494 589312.156 346167.4663 524173.5074 550404.7078 297529.1269 460566.2966 363824.4961 371609.612 384418.6306 430386.0277 445250.3131 239239.7445 234945.9109 136874.8357 398228.6498 220854.1751 530537.4984 533253.9274 311656.1976 200868.9695 427647.7145 260579.3435 354504.2171 418970.7734 295923.1412 277867.5728 316984.4973 366134.1458 638461.0129 518177.0519 645260.7695 537443.5501 631079.0651 596015.2471 365519.6492 345371.18 373479.2724 584865.3831 344089.7342 590489.2942 460997.2643 594768.8856 582270.186 524631.8707 389048.7178 651824.6624 623146.1893 560830.5446 523648.4679 355956.9161 484366.5429 525744.495 162561.0684 294633.7059 408861.9755 429039.9711 415388.6266 196355.1955 293061.6105 481736.527 564852.1161 526362.5167 290727.051 481335.3976 618236.2121 380868.9078 564649.4979 407618.2844 475568.6489 470716.0782 401235.4666 389365.527 298405.6674 413316.581 515056.6225 512277.8088 589830.6364 410724.6416 452089.9145 192300.4343 341707.793 505618.1022 579991.6712 299513.5649 317264.226 601386.3808 309901.1739 245640.7209 323632.6689 354901.2544 385559.5892 490374.8421 599424.8854 405455.882 533856.9969 598876.5839 449729.0009 508727.8819 699024.7714 665650.2565 466877.6257 341094.4621 444947.9627 281427.4884 470041.8399 462427.2233 453512.1718 465419.5883 578103.258 524475.8327 481855.8808 354324.5462 485574.4667 562604.7552 327988.2594 417334.2117 570507.5646 401307.7175 430810.712 668324.6461 371639.3767 338435.7889 307538.6737 342242.4768 154002.6756 429138.3255 482441.5728 154205.2481 517959.3885 427937.1605 370934.8711 365516.5995 356808.4636 580301.1541 366083.9886 482346.0256 352088.4932 455327.8791 369130.3316 635190.237 348654.0672 265760.9643 509744.1894 475514.7099 455280.7259 481596.5383 314441.3395 447839.5212 518058.9686 489710.2961 294.9457_127.1 C19123 Methazole M+Cl Unique NA 294.9457 127.1 4 294.9517_30 3786453.743 1115571.892 1126171.702 1123296.619 10817426.08 11317903.64 4197181.187 5210393.814 8206485.525 10394514.28 7750183.225 7058550.093 5751889.772 7167900.317 4543165.564 6675365.888 4714025.851 4049908.76 5384353.837 5918015.189 5800150.413 11744158.87 5221308.302 5854516.694 10697949.56 10382350.6 6452640.432 5031383.97 7899719.327 7819163.17 7795299.797 7245576.224 9024697.889 6677855.033 8547926.505 8940294.328 7267358.42 9431339.133 5957443.879 6947795.644 6877373.942 9222763.891 9499113.398 9032510.737 13354296.9 13766860.74 1603851.766 1493353.521 1229164.706 765535.2561 1266309.533 582585.3064 4789201.518 5121703.169 9954488.643 4276146.727 5849026.492 7782715.089 7190040.596 6295984.081 4048390.165 6261429.041 11199859.33 6725919.738 7998298.002 5769394.971 5353508.256 7011679.403 6967146.6 7342009.299 6211015.754 9072347.235 4041039.685 4596250.659 6803557.775 8344742.223 7100033.895 5022371.709 7386659.8 11073914.76 5633154.012 6484393.459 10277878.77 13198869.01 8017391.72 9758131.921 9836197.907 8266014.862 7222079.651 11553668.32 6796884.921 7312580.29 11593695.59 11496792.95 585692.2462 759425.2859 1225622.362 624077.3224 1040471.808 766422.5569 3755472.223 3574675.35 11691121.3 5720620.114 9271949.51 8429669.303 8741513.968 8102649.891 8391317.263 6687628.51 7001037.094 5498291.091 15473664.53 6968857.731 5953415.175 6087225.607 6805332.131 7227816.647 9231275.608 9003157.118 3561824.937 3212797.992 8153711.068 7618021.847 4944510.492 8111247.56 8708684.032 8069554.003 11992979.91 7049888.018 11934675.9 7454106.327 8675511.502 7264281.247 8211056.883 7691527.451 5589676.513 6827897.702 8126775.848 8992331.888 9762372.318 8830508.304 1100668.56 1292991.743 827263.5256 1536560.278 1803439.072 1870173.405 3546832.575 3314685.065 9342944.663 4074120.491 4925360.929 4396414.65 8303315.586 11375447 7811305.099 9522475.413 6371951.304 9358374.355 10969383.08 9895994.503 12626757.47 11027069.58 9216504.581 9245681.002 6253529.342 3228763.412 3306429.679 9448489.867 7437014.431 8711253.031 4608879.449 9040267.828 9913697.516 8526195.442 8485987.76 8021362.375 5739658.725 7279208.988 11646565.42 7972761.37 6722481.542 5340044.545 7760415.826 9210591.329 8687701.844 2092721.339 1917962.977 1666823.377 2190040.425 294.9517_30 - - - - - 294.9517 30 4 295.0567_41.7 0 0 480905.4163 758878.9809 0 0 0 0 0 0 0 19258643.54 0 0 0 0 0 0 0 0 0 9674122.531 0 0 0 0 0 0 0 0 0 0 26984815.1 0 0 0 387825.5642 0 0 0 0 3392521.807 0 0 0 0 555099.7692 386939.3315 0 0 2416295.514 2826152.95 988976.4333 942177.9744 0 0 37262679.02 0 0 0 0 0 0 0 0 0 0 0 826872.843 0 0 0 563628.4176 870297.46 0 0 0 0 161258.9917 0 0 0 817708.6841 0 0 0 0 0 0 0 0 0 1326720.289 944222.5059 2117764.003 2297591.614 1787326.725 0 1911177.52 1972319.033 1034102.109 1270277.929 0 0 0 0 0 0 0 0 40513332.52 0 0 0 0 794805.2456 0 6393049.355 0 0 1572630.776 1062314.444 918835.8978 0 1190151.218 860256.3267 1126910.458 0 0 0 0 0 1324212.612 0 0 0 1791532.814 0 0 0 1658258.492 1461119.108 1669846.146 1810850.073 0 0 6384418.589 5927529.296 2361948.871 1767888.61 0 0 0 0 0 3120788.649 601770.4381 555068.1103 0 0 0 0 0 0 0 0 2855617.451 1703868.854 0 0 0 0 0 0 0 0 2389585.401 0 0 0 1987677.502 0 0 0 0 2560321.969 0 5969942.223 6984351.418 0 0 295.0567_41.7 C13061 Acetylsulfamethoxazole M_[-0] Unique NA 295.0567 41.7 2 295.1326_175.9 0 4967228.459 3129704.482 3245102.162 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 135868.9403 0 0 0 0 0 173405.2407 0 0 0 0 0 0 0 0 0 0 3211979.26 3031964.001 5230781.086 3587072.905 3848133.137 3972686.48 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 3523929.824 3680918.121 4062696.875 4305213.79 2438625.293 3792223.124 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 121700.0618 0 0 0 3231927.265 1269446.475 3159014.153 4185019.88 3259812.687 1230023.435 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 3061851.084 1228504.651 4360973.038 0 295.1326_175.9 C10285 4-Prenylresveratrol M-H Unique NA 295.1326 175.9 2 295.1564_178.4 1500101.271 0 0 1142898.113 0 0 297313.8098 0 0 272012.3282 0 0 259148.3584 0 0 0 0 0 0 180753.9931 0 0 174012.047 298365.306 291908.2079 0 181622.2564 150265.952 599567.1081 0 268663.2129 201333.7406 386436.831 157040.2196 362337.2919 0 0 224012.76 0 751659.2177 1194171.689 0 326453.4152 715641.8692 277643.2507 186305.3907 1642816.881 0 0 0 827151.1638 1762318.635 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1073523.617 0 0 0 229977.0653 0 0 483111.3051 0 0 0 0 494694.2454 0 0 0 0 0 0 0 0 0 0 0 0 0 129894.4142 0 0 691494.1099 0 0 1624146.812 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 561905.5203 0 0 0 0 0 0 0 0 0 0 0 766459.0633 92833.36829 191221.6557 0 0 219690.2152 0 0 0 133172.7661 0 0 0 0 0 116453.213 504830.4299 1692508.718 0 0 0 2267328.977 0 0 0 0 196549.5079 0 376204.2915 0 246784.471 0 106523.4876 0 0 0 0 926231.2202 94946.71126 0 150625.1854 281381.9509 0 0 532398.5512 725090.4465 185878.1682 153823.7354 0 274988.0037 0 0 285006.2768 0 0 0 597908.5647 0 310432.5928 169323.7837 0 1429789.819 2149186.271 0 1096262.695 295.1564_178.4 C09674 Graphinone;Ovalicin M-H Unique InChIKey=NESRXFGQJARQNM-UHFFFAOYNA-N 295.1564 178.4 3 295.1731_171.5 542333.4896 0 0 311865.3036 287256.6925 232284.5399 553680.709 150893.7054 204811.8642 137751.7907 222762.4845 172472.3665 668114.9262 195705.9333 183001.3019 182272.5904 240919.0512 279969.8601 240691.3818 196627.3315 149138.9299 144171.6737 206722.0869 473027.8959 251455.0395 238269.6787 214871.9191 202842.6788 205334.9114 264195.2178 154160.6348 703528.3844 278030.0149 152235.1777 380626.2681 194027.8939 353252.6159 284437.2026 119860.1331 134123.4679 93675.89151 174573.5833 109600.9028 72618.58495 263877.8348 269597.2182 0 0 0 299700.2861 389438.1022 0 291368.447 300371.1389 370543.0801 332877.6753 138845.5694 105102.9708 115380.0498 321905.4154 124959.6152 133477.4135 311764.6397 683208.164 127317.0981 201020.9313 486305.3544 651244.5085 236608.1253 107531.4381 185032.7716 107957.0114 280143.2425 278450.2806 179062.4145 257030.9789 107901.0237 284877.8707 108721.1771 233692.4315 229750.2962 479090.9369 216701.4918 208141.7027 105397.9061 116882.0537 119416.4978 168318.7711 200360.7427 173320.3407 108898.1383 609124.4142 239399.513 242228.8923 0 0 0 721435.4796 0 0 281811.5536 265948.011 290754.122 119208.7421 165553.2564 132543.5196 81365.6119 250873.5827 121854.7563 344846.8991 109407.8005 168698.8068 208814.9352 177812.6135 132837.4606 605066.4774 147989.8732 138377.6211 266371.1988 185804.6455 236318.8682 221000.6707 166535.9682 143095.4013 137930.4382 197013.6679 270492.3714 492350.1964 244314.1722 160462.4602 139173.2796 183526.1938 252926.2615 165457.821 161101.6047 370652.0822 530673.7756 531715.3847 275492.095 217521.3691 160935.2744 174903.1976 549911.0955 0 0 0 0 0 257928.9866 254599.5691 209449.9417 266411.8747 161004.5213 292069.1297 203826.3237 142908.0108 161763.8987 213535.4634 241770.1976 272957.6363 151527.1821 153738.0653 436013.695 486459.3249 266307.133 272352.3959 201630.3186 217683.4731 225373.3594 101112.0522 117976.6575 121993.8888 113918.5114 900759.1993 167874.6252 244024.2273 117357.5804 355027.5254 195611.2411 120678.3686 114356.3734 115991.4748 392807.1453 411344.6423 416066.946 149284.7574 153529.4746 0 0 0 175939.5879 295.1731_171.5 C07534;C08162;C14391;C15063;C15124;C19730 Ethynyl estradiol;17alpha-Ethinyl estradiol;Ethinyl estradiol;Ethinylestradiol;Exemestane;Diethylstilbestrol dimethyl ether;(E)-11-(12-Diethyl-12-ethenediyl)bis(4-methoxybenzene);3-Methoxy-D-homoestra-135(10)814-pentaen-17abeta-ol;3-Methoxy-D-homoestra-135(10)8-tetraen-17a-one;Crocetin dialdehyde M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=BFPYWIDHMRZLRN-SLHNCBLASA-N;InChIKey=BFYIZQONLCFLEV-DAELLWKTSA-N;NA;NA;NA;NA 295.1731 171.5 3;3;3;3;3;3 295.1884_212.6 5283235.77 2557287.38 3749857.078 4255469.029 798964.1116 1014971.137 3436778.43 2637651.699 2727058.671 1287766.254 1657739.391 2001343.316 6162747.257 2314124.5 1788694.685 1921813.973 3804752.038 2401225.394 2590627.7 2509284.377 1348986.14 2222250.554 1596867.25 3498856.324 1758451.949 1900170.127 1389850.001 3208306.13 1663419.109 1729701.725 1764118.367 1940920.128 1671330.294 1610087.701 3578168.976 2312411.729 3302533.514 1747997.558 1911109.479 2005001.121 2270777.12 2418518.866 2855026.995 1489990.338 2454578.535 2520648.029 2348455.502 2784295.391 1647051.441 2595558.868 3823112.467 2106643.425 322337.6345 389481.2832 4319773.731 1291843.091 1561106.474 1744366.68 3186303.919 2415656.942 2309252.797 2912300.565 3436128.753 3274844.671 2137366.013 1739700.017 6101643.872 4739110.464 2095386.826 2123440.902 3380430.66 1749713.898 2400723.151 2501690.304 2052519.311 1566893.543 1532441.623 2284409.404 1599355.153 2132289.293 2048691.581 2969774.139 2112667.669 2184664.977 1869999.247 1666277.7 2114535.667 2384068.763 1979608.978 1861915.304 2109207.267 2759226.657 2233780.975 2235219.314 3486367.51 4733717.379 1339293.964 1333686.27 2744267.068 1819549.578 196625.19 223033.3451 1506237.902 2303107.351 3244058.591 1085725.756 2647121.79 2494538.207 2933873.583 1705294.144 2860836.706 1761090.092 1367832.162 1908221.964 1827640.983 4606251.352 1929598.549 1760075.686 1868008.06 1911297.695 1949125.867 1967061.852 3471847.669 2613170.254 4580339.201 1913818.538 3235982.719 3564576.596 3906270.328 3335406.437 939433.803 2237794.121 2785655.415 3126314.511 2415675.359 2949251.878 2239962.74 2634431.96 3998873.899 2726888.862 1688592.931 1657589.241 4870800.729 4196786.406 1967486.328 2505921.635 2429649.019 2792624.732 743898.958 795007.7684 2630826.902 1168712.655 2241956.885 1964314.344 1861207.606 2956210.427 1768598.061 2531917.341 5502933.122 1711117.29 1999093.023 2790203.24 2786680.194 6170585.472 4804737.226 2764263.05 2532572.779 2125287.355 2233225.181 1206461.195 1682127.646 2192436.25 1577867.52 1994942.298 1661296.411 1771702.182 1580618.147 3639362.707 1612339.157 1663801.179 1864394.719 1628670.705 1528305.247 3198925.301 2942224.461 1517126.274 1613665.61 4193723.549 3847424.097 2689544.053 4133871.137 295.1884_212.6 - - - - - 295.1884 212.6 4 295.2246_258.2 3305023.566 980635.4849 1778228.015 1384635.852 673530.4636 2879674.591 1867334.543 2525704.913 3821077.398 3543224.794 2541794.522 1129590.345 1612905.6 949383.7122 1485395.848 3450896.761 2315058.384 2100788.746 0 1093341.918 4202575.772 611593.7874 1432578.775 3043258.261 1074954.205 1024324.288 1946439.672 3531968.886 2533976.234 1914479.457 2193318.448 1441685.665 4273017.221 1502523.851 1964696.213 1965392.52 3420297.379 879002.938 0 4946747.089 5422422.899 2558706.988 7136380.066 1256619.905 2673044.687 3620213.842 2807271.348 2467046.948 1316784.898 1139308.144 1458622.7 1272760.701 2603281.104 3155287.102 2231480.624 1951471.359 5277760.239 5190926.146 960615.7256 0 0 6161164.499 11488593.22 5053421.02 2230571.249 2460329.65 1455736.513 1648728.817 1157361.149 1106506.698 1261065.743 2332746.483 3329264.799 2807115.354 2947979.339 3232521.562 896206.9137 1744842.837 2424486.296 2743827.586 1381954.343 1346313.563 1261145.67 1125493.194 0 1037951.472 2645832.804 1901237.719 0 2821712.21 2958768.367 1267932.29 1338264.374 1138344.061 1260244.012 1903938.697 1025577.687 745583.3785 1316259.032 913896.1779 0 0 4397892.099 3971425.962 0 1459018.36 2010774.921 3279963.459 2307238.733 864678.0707 1774552.656 687263.6626 687916.7813 930428.2654 3037294.438 3214630.886 4035434.021 2736788.018 4835313.421 2179207.734 1141458.393 2521603.033 3433617.642 1325454.775 1020464.836 4350160.087 887252.5577 3554377.641 2917314.363 3173794.792 3847106.805 3666033.768 4376520.981 3526748.197 6507176.816 564780.1285 3063828.396 2984382.118 3814779.047 5159563.73 2563059.735 679639.4155 1104813.71 869837.9997 906870.7039 0 0 0 2307850.73 0 0 3448470.513 6959881.489 4473444.297 2319695.611 4181890.981 0 0 0 4487083.631 4261778.572 4327441.184 4498770.068 2369840.731 2357579.859 0 1914073.112 3130854.213 4532807.865 0 3970147.678 4281270.317 4099905.204 2983057.992 0 4687696.994 4638922.863 0 5008762.141 4637455.911 0 0 4341653.307 0 4869357.172 4384709.106 4861568.007 0 0 663513.7031 0 295.2246_258.2 - - - - - 295.2246 258.2 4 295.2262_183 15558326.18 583412512 380748111 392955796.4 3241370.379 2917456.959 2705230.264 2482374.246 2616382.339 3795404.38 2297424.346 2737926.573 3119499.234 4786462.058 3642995.743 2574772.199 3822526.392 3157843.686 4107666.225 3392179.677 3898510.229 5979752.272 2218098.873 5841939.771 2190339.596 4494629.231 3235733.012 3968702.704 3856511.423 17191513.68 3315693.911 4173146.091 4910118.072 3063987.775 3938207.785 24691551.23 3661294.85 4778552.61 4319442.236 5312698.94 4742868.643 2626912.853 5198794.794 5074538.043 4029409.781 3521535.864 372444764.4 379642212.6 604378360.4 447879739.7 479325764.1 478856402.2 0 1757710.013 2647908.692 3494909.492 5313544.168 3491041.995 3935712.426 5177930.812 2705869.924 4382636.1 13132214.09 4254642.078 2906263.501 4669746.182 2226578.539 1966660.882 4751738.978 5003364.041 1907804.172 5098117.722 2431997.47 5451673.504 5204189.026 5283816.844 5880264.228 4172507.204 5064166.28 5251901.961 5111537.944 5381410.64 5169930.583 5387064.811 5098140.568 5413167.739 5419068.939 5766561.989 6595839.734 5545677.888 5629610.858 5767794.097 5797616.734 5954521.673 449576206.2 458029388.1 442650371.3 507896269.7 444840829.1 431763595.4 201806.6748 2884629.078 1959515.824 4729530.5 5459731.88 5125002.524 1495472.854 5102530.693 4941003.267 5025505.619 0 4510808.465 4358927.622 4556156.386 4994580.515 6597050.27 5375279.151 5388452.404 5507787.261 5570161.935 5614740.697 5464828.526 5345195.931 6485034.411 6193425.279 5755332.686 5494168.682 6336203.257 1764270.705 2420560.868 5163800.395 5876107.043 5724304.485 5834840.632 6056442.524 6101102.565 5996715.848 5993655.036 1810894.286 6397553.383 6237693.04 5829204.974 391986578 418075613.7 526156193.4 502803315.3 400358467.8 407121680.5 0 0 2494496.845 2471640.536 6274189.718 3611279.645 3790910.047 3267090.388 8175954.341 3457707.615 4946143.735 3629405.382 3389532.552 3438917.678 3622047.658 632618.7959 341538.8778 3945442.379 1102979.547 3753147.712 3738845.888 3173440.686 3017119.744 3477930.064 3152670.855 3427400.764 3654935.43 3864212.719 3806633.09 5312993.075 4096580.656 3804901.3 3768821.698 4920164.417 3455695.605 3937332.224 3665391.107 3506524.536 4005774.449 393788645.9 407621392.8 557304189.8 13166223.71 295.2262_183 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 295.2262 183 2;2;2;2;2;2;2 295.2625_274.6 35660261.79 29308060.23 30435859.39 30153328.68 728262.5206 801396.2855 2183978.169 1758806.26 917366.0134 1250212.779 1630777.511 1126343.968 1958910.074 834165.9392 1846524.854 1530418.268 1552494.808 1619416.803 963376.0146 2354781.183 1433135.481 1706378.222 731040.5462 2384136.196 997414.2509 944171.2116 1730011.189 2453366.888 2211200.033 1737478.376 1040900.769 2565904.162 2268817.023 2273175.227 610445.6806 1389485.549 1751875.266 2313582.708 2212635.385 2082174.798 1345666.783 2375947.719 2022767.748 1142711.111 1433653.343 1802421.083 33439244.09 32331850.93 26831646.17 19245546.71 35802187.14 37055860.55 1832320.423 1651659.537 1954702.121 1389095.019 953452.2062 2026672.398 1407242.136 2626291.948 2129943.903 1329076.214 2293821.626 1715455.731 2263652.577 2612385.03 5542909.94 3953412.693 2370586.881 1999636.957 1779632.408 1959610.576 1984268.182 1650727.613 1289353.552 2769841.266 2166234.43 2541319.976 1553513.428 1759230.576 3319849.3 1402009.195 2314018.013 1572027.679 2307625.451 2648342.541 2394726.423 1452164.364 2589162.208 2375766.421 2602426.459 2070369.737 2038036.458 1883122.339 39231440.15 40101071.46 20187876.25 25198417.66 35585202.61 34864624.86 630107.9739 649520.7008 2572869.437 2621024.399 1216199.743 2502150.188 2003248.346 1962286.933 1849506.776 2807944.802 2194503.255 1954052.482 1620301.748 2189393.288 2209040.828 1401710.822 1208005.241 2491182.756 2570661.569 1058192.025 735200.5422 753410.7932 2364644.483 2890048.288 3186525.379 2942925.264 2391174.854 1597546.147 1594073.66 2547181.997 2073676.853 3064722.436 2835324.319 2231095.984 2215757.648 2227379.805 3345358.717 1860007.244 3760001.583 2265547.87 558751.7545 627532.5717 36978265.73 36467336.02 26439224.88 20411438.64 28412976.55 27715661.52 314302.1972 510102.9323 1774765.049 1394248.007 1623282.443 1528379.176 2143655.14 2082098.958 1922027.732 1451761.901 1026762.496 1714254.055 1883508.648 2326648.707 1622537.892 3076506.625 2203663.812 1234543.044 2522325.751 611353.2635 543644.486 0 1134732.338 1147220.659 1615884.349 564404.9836 2147686.091 2352100.184 2808110.975 3613857.968 1347226.887 1188447.888 3173680.651 2228308.549 1578732.05 1512809.576 1585245.41 923508.1991 741444.8917 32273284.96 31316706.8 23882504.3 41883799.06 295.2625_274.6 C03425;C13787;C13838 Oleic acid methyl ester;Methyl oleate;17-Methyl-6Z-octadecenoic acid;17-Methyl-6Z-octadecenoate;Lactobacillic acid;11R12S-Methylene-octadecanoic acid M-H;M-H;M-H Multiple InChIKey=LVGKNOAMLMIIKO-VAWYXSNFSA-N;NA;NA 295.2625 274.6 2;2;2 295.3178_176.5 0 4832040.24 3267004.855 3312478.845 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 508741.5007 0 0 0 0 0 570254.0206 0 0 0 0 0 0 0 0 0 0 3222478.735 3131815.457 5034381.557 3542521.381 4047134.866 3876756.704 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2701842.038 3811506.053 2639965.979 2631195.456 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 2240768.569 2145457.418 3377503.804 4026721.947 3013630.745 2892790.665 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 2975017.885 3010961.847 4375973.959 0 295.3178_176.5 - - - - - 295.3178 176.5 4 295.9049_154.5 619505.8644 200372.651 0 183367.6722 362777.5327 528055.1984 761569.6596 694652.7646 604931.9834 396096.8447 568376.8268 233379.2226 406639.1918 419361.4129 701967.5699 517289.1777 604782.2807 725690.5557 641388.0091 704254.3744 615063.9688 442448.6021 829908.3536 708174.0714 532842.92 351748.5886 760350.9027 568146.8632 556981.5512 460739.0121 679146.0717 419562.4423 397608.4655 578897.0331 612935.6732 332415.2912 605462.6106 515763.4672 517653.4964 311279.5218 311940.2269 45001.7876 260271.3786 352531.3204 236393.1548 278757.0312 177630.4072 142553.1568 0 254023.7298 286067.4024 269825.9689 707202.9788 703342.9033 621612.101 674649.3361 737594.1103 746331.0481 747157.9319 761631.551 863582.8145 735794.2366 586127.5758 605982.5965 259526.0105 582285.019 406009.5192 516637.8065 538578.9568 376225.2363 609521.0283 513078.7026 633913.7487 609297.4894 531921.1411 356939.9246 481614.3742 529374.269 562716.2543 495159.1506 516020.4467 490391.9555 248521.4491 471960.6815 430216.1908 0 533121.1736 486175.5491 535630.5556 470862.7831 550764.6306 514314.8238 474357.4181 296417.2892 148002.8668 77616.4892 112116.4621 106703.5274 221429.1997 95923.04516 489206.5666 621165.8502 535833.2769 596707.7664 574784.0372 476408.1799 659820.4847 663272.3714 625108.3647 146470.6124 0 568467.9341 537315.5724 380801.5788 559650.3793 513234.414 618003.009 537995.704 562100.6024 695120.6915 712854.5099 780285.835 631775.5707 574890.6592 525502.1896 462360.1087 565219.2955 551347.6087 487700.9475 394515.4151 434946.3885 588779.8387 528007.8063 521435.5605 467582.2952 571545.8109 555482.3343 593563.8756 472038.3445 564295.9325 526366.4108 530747.075 0 0 0 0 342698.2556 0 685296.6229 694333.944 651202.3319 750566.7647 685165.7977 756261.606 703274.9114 670194.8272 621503.7674 613319.0942 671812.9064 678610.0019 643814.6541 347434.9581 436802.2697 559154.9729 438988.0887 581712.9738 465983.3479 641384.6281 440718.7191 325673.9526 266131.4623 345613.3731 326703.1108 226665.4474 229428.5585 453344.3884 288578.158 403971.7916 315225.7959 450507.3506 256224.8804 397997.4412 285349.8906 350415.6959 306562.261 461453.889 308367.6486 0 0 0 185379.7164 295.9049_154.5 - - - - - 295.9049 154.5 4 295.9526_28.9 0 0 0 0 742675.1059 1007039.949 1315207.226 2985155.287 1802740.041 2018222.067 2466897.404 4135177.144 1981665.308 1148625.908 1445771.698 5780868.631 412127.8056 3694439.887 7022127.898 1908186.115 4943212.515 2132395.927 2531368.876 2727933.037 1279350.028 808184.9779 2468813.179 5442072.35 2406488.558 1003180.322 2572423.577 2742272.173 1468621.169 771112.5291 2545748.062 624375.1722 3035166.374 503263.5083 2167310.927 1106275.168 4993681.351 4149243.227 1009728.364 2420033.858 1184988.474 1162590.421 0 0 0 0 0 0 3243813.75 1706047.925 4660459.526 0 2099355.347 2406262.275 0 0 0 3883951.196 0 3677771.385 3297546.591 3097270.306 849223.8695 3560056.422 2849743.12 6816098.313 3289356.772 0 1494975.971 857359.6495 0 4305502.239 0 5864027.256 1761714.807 2520820.106 2840089.595 4255048.839 4809811.187 1681550.521 1813499.597 1801376.095 2831815.272 1517760.825 2633071.854 3822813.095 0 1478495.596 3592423.417 5302625.302 0 0 0 0 0 0 542901.1587 0 1638150.433 3179386.956 4279805.841 860728.1718 1594518.061 461633.0578 6486409.557 2552277.732 4822439.998 0 1031204.478 1925678.108 487535.0546 2931588.662 1945747.753 1715105.47 1609638.791 2106645.138 0 0 5334654.303 2310979.614 3028538.084 2259540.276 2294397.968 1739654.438 2552096.06 994267.7265 3882653.696 1741579.044 4370316.082 2191430.096 1377487.878 5248477.95 1338603.73 2284020.052 1195021.236 3105165.849 2195174.37 1890307.865 0 0 0 0 0 0 4944862.867 0 4709746.125 1456054.801 606898.2392 3587539.303 1124459.688 5078844.813 1711978.844 869570.9666 1823234.145 1582065.057 1140700.983 1200774.861 1136678.214 2126426.354 1131632.372 3604815.379 1801532.734 0 0 2150101.143 1955729.391 3582533.266 1168951.506 3158150.774 4623698.423 2008916.254 1425597.465 2858046.158 5233082.717 3744710.979 1272852.564 1920634.362 1746674.371 2571077.592 2126364.393 2499205.585 819663.3429 0 0 0 0 295.9526_28.9 - - - - - 295.9526 28.9 4 296.0045_66.9 0 0 0 0 0 0 0 1120643.12 0 0 122538.3426 0 932831.5143 930263.5761 0 0 2890418.376 568147.1057 0 0 0 871392.4046 0 0 0 0 0 0 0 0 0 0 0 0 0 35058.3818 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 362858.4748 0 160942.3894 697528.4809 0 0 0 0 0 0 0 0 0 0 0 90006.26588 0 0 0 0 0 0 0 0 59524.40673 0 0 0 0 0 0 0 94025.01624 0 0 0 0 0 0 0 0 0 0 0 0 0 0 381699.7059 0 3244738.461 257818.86 0 0 0 0 0 178771.9098 0 0 638114.9841 0 0 399090.423 301784.8433 0 0 0 0 0 2485440.163 0 0 181754.2701 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1589785.348 0 0 0 0 0 0 941597.9954 0 0 0 0 0 0 0 0 0 0 0 0 0 329317.8373 444791.2616 0 81688.50998 511261.7645 0 0 1111709.685 0 0 0 0 0 0 0 0 0 0 296.0045_66.9 C12022 Phosphophosphinate M+Na-2H Unique NA 296.0045 66.9 4 296.0363_20 0 0 1470710.396 0 446933.8794 401874.8033 0 0 42666.36272 57062.12139 409318.5175 0 0 86782.21789 0 90009.84303 0 0 0 0 0 80763.87712 0 0 361610.3114 374465.1734 0 80583.49088 51485.08266 42399.29738 0 241190.3465 0 38241.33608 78970.26398 0 0 0 0 48555.85618 0 73126.74558 100847.3661 61336.92378 338498.6178 387469.9668 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 436080.5058 0 0 0 0 0 0 0 0 0 389857.4854 0 0 0 1492555.301 0 0 0 0 0 0 0 0 0 0 0 0 139063.3185 165025.4044 0 0 0 0 0 0 0 0 92234.96838 0 0 626089.7099 0 0 0 132288.5776 0 0 102734.5967 0 0 0 0 0 0 0 0 0 0 0 0 0 149742.2169 0 1136491.704 0 0 0 0 0 156443.9724 0 0 0 117263.7472 0 198699.7228 117273.2577 0 0 0 0 0 0 0 0 619624.2491 0 0 0 72059.22717 62373.72803 0 0 0 0 360851.1844 149733.4612 233591.9228 102799.2165 0 108679.898 0 0 0 0 0 0 0 0 0 0 0 0 0 146893.1368 0 0 0 75357.66839 0 146447.6094 126366.7049 0 0 0 1029640.216 296.0363_20 C11107 3-beta-D-Glucopyranuronosyloxy-5-methylisoxazole M+Na-2H Unique NA 296.0363 20 4 296.0848_21.2 0 0 0 0 0 0 0 47588.64458 599949.0455 108722.5923 221359.2139 2050243.302 4892522.975 131995.0285 105428.8501 235721.1805 87619.88737 0 1179720.629 63575.8581 0 166340.7902 224154.1596 107048.5524 0 2530978.174 159254.2877 175782.2152 205781.8607 65423.77807 101923.5243 0 0 120261.6681 139159.156 512859.9396 350756.6383 634926.0098 66010.40173 54738.57785 844512.3377 729755.8866 120053.633 113483.448 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 643486.1084 0 0 0 0 307173.3858 0 0 282837.4086 265779.7837 497505.1391 0 0 0 0 272002.0703 0 0 0 0 443775.7786 0 0 254719.6221 486936.8765 0 3200710.962 0 0 0 496667.53 0 270768.974 0 0 0 0 0 0 0 0 0 0 0 0 4984902.109 0 0 0 0 0 286014.7924 0 782658.6894 0 0 0 0 0 0 0 0 0 275209.2085 0 308043.0441 0 0 0 681366.1305 208687.5083 258312.8128 0 0 0 186544.9614 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285548.1562 1648349.032 877310.4055 0 771678.2992 0 225750.2106 0 146604.5171 0 0 0 0 0 35062.99609 387239.3742 657788.5457 0 580452.209 534556.6817 549126.4621 96405.65484 0 3351339.178 681887.4131 1230953.83 469552.1611 0 0 1280967.633 0 0 0 0 0 0 296.0848_21.2 C00170 5-Methylthioadenosine;Methylthioadenosine;S-Methyl-5-thioadenosine;5-Methylthioadenosine;5-Deoxy-5-(methylthio)adenosine;Thiomethyladenosine;MTA M-H Unique InChIKey=WUUGFSXJNOTRMR-IOSLPCCCSA-N 296.0848 21.2 3 296.1367_174.1 0 690995.6902 741091.2868 593380.7673 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 442171.2006 530832.999 636999.5936 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 544757.2978 546382.7524 500317.4996 629198.3574 517778.3455 525246.5622 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486835.7354 478121.8003 566123.9649 708471.3208 552360.2897 405691.4058 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 562897.1731 0 733837.9676 0 296.1367_174.1 C10285 4-Prenylresveratrol M_[-0] Unique NA 296.1367 174.1 2 296.1914_212.4 392328.1894 0 316098.0816 302065.0966 182718.1745 166926.7172 555032.1694 326880.0465 533950.3834 251855.2986 162086.4999 287078.5933 790385.5237 299305.3333 133351.7141 325235.897 554223.9017 415405.6538 414568.3912 754697.7581 156470.8759 259809.5693 148455.8539 250044.9115 185610.4859 174203.3354 287740.5057 504708.0485 123244.0879 290590.5675 277278.8655 184830.1086 153849.1836 124599.1168 1052652.507 456401.9735 419985.4691 85748.97282 136223.5911 218171.7717 119329.4987 194622.1045 479405.1557 263139.5659 247762.0455 238398.0697 0 0 0 0 0 0 0 0 753992.0552 207693.6601 197205.6022 249523.2841 618846.68 170467.2727 262747.0058 178123.0561 354877.7828 270523.2891 236743.6203 286262.0509 899951.8568 941379.5802 210186.9189 179259.5493 418795.7753 266873.8637 274400.0132 296473.6266 222656.0232 371593.8936 293420.7284 410220.6093 325976.7788 283285.7387 96875.56262 417906.2542 232473.4272 115708.6774 130701.2533 334068.8913 229391.3701 116542.34 219569.7504 272929.7739 123215.1534 292079.7718 221078.2826 237069.6375 494098.7244 700257.0064 663458.8679 0 0 0 0 0 118850.5453 114712.2329 378974.2661 119880.3627 438769.3892 393802.0676 431289.2112 125683.2602 220932.403 53664.00368 137056.4315 498704.5345 261152.035 329068.4514 268438.4221 99586.83738 61614.65657 367717.5934 69469.34751 85688.41057 480774.959 630818.375 651979.2918 270365.129 652324.6801 697031.0001 712834.8503 623276.9606 214653.803 342474.3731 571365.6532 532557.8193 234603.4335 345837.1487 86327.28565 396790.3302 739630.2645 200916.4952 81379.83105 67097.55645 526224.704 392046.0013 407900.2596 0 350205.3935 335163.926 0 0 333634.7442 0 270800.3167 137218.5113 160143.6289 318581.0374 242844.8102 327755.7576 964845.6322 230872.8332 237903.9914 341999.0685 360044.7497 1022808.783 802466.3986 405981.4023 412763.1366 218266.2624 208499.2299 106375.9925 136361.754 197835.7549 154841.9335 202213.3764 169491.1841 262727.5124 128173.2318 691770.7672 141200.578 64325.5313 153951.9815 174516.3806 0 368908.2927 381754.8297 136219.7029 138250.6998 605863.9786 0 339277.288 588352.3799 296.1914_212.4 - - - - - 296.1914 212.4 4 296.2295_190.7 2762692.355 106395160.3 73164902.58 71958138.32 302988.8429 213898.8114 84360.48083 49923.26992 292711.9212 68752.30254 25159.49102 109565.4904 93590.87068 202704.7511 415870.1343 128563.2517 147118.2296 138200.4536 274088.8825 124391.6165 170132.6131 347303.4094 152278.1697 477728.6006 280610.2973 213806.1659 523983.8056 0 337775.0271 3374315.926 366211.3718 208147.027 265014.7996 230605.667 431637.9837 4689258.301 466049.5748 291634.5938 296666.6935 294559.3966 322820.1548 387770.3411 111144.8632 764390.5878 429516.9712 422983.3934 71393389.75 71104281.45 109497881 82350659.25 91814522.8 91041400.27 253581.4779 241663.4127 578853.3521 170499.687 185790.9039 218365.688 382835.5578 438031.5809 622147.7227 333855.2822 1075284.669 134164.2705 130762.9319 218751.3847 506773.0169 337832.49 346179.3815 384855.3814 356198.2202 545416.1915 452987.4094 433493.1326 376608.3929 440541.9993 401546.6668 337521.0069 622998.6818 635461.5748 442676.3545 632856.2486 390340.767 370139.3201 693323.2227 551543.8103 731745.8973 350964.0192 366910.314 434282.7227 564697.8177 342605.3534 609811.4924 595960.3051 81497483.07 80722097.02 79368562.97 94902737.71 80146109.35 79952504.97 623819.763 188901.4654 400321.209 0 543180.6943 0 557895.1692 297290.204 690051.0595 437798.3018 413635.4047 685114.1352 586931.8912 367470.8201 281453.7908 317153.9866 803391.0133 395990.4348 631893.4096 539978.4541 820424.3366 807140.4814 621162.5522 485359.428 512885.7216 643727.5173 447578.051 560892.9408 471510.5363 354838.1861 541983.1246 640252.4326 269132.2567 532764.0149 750030.8973 328846.5053 508964.7638 619131.059 576366.8072 832670.4592 772941.9198 772948.5155 74780869.32 77261097.42 95199151.48 93324890.85 72995160.79 74551955.49 0 0 0 273709.1175 0 0 167357.3071 162236.7703 2852323.364 2286885.465 451992.6616 0 220942.3264 143627.9726 253213.7498 0 0 0 0 305917.4765 234566.0058 140109.4124 0 0 197054.3485 177827.4133 242103.1745 237931.1036 159039.4272 455982.8644 296657.7408 270161.6155 245400.563 389942.5527 173573.6982 243276.028 292750.6114 349560.4863 227117.2701 75176202.93 76826543.27 100758511.5 4333043.559 296.2295_190.7 - - - - - 296.2295 190.7 4 296.2659_273.6 6481928.347 5627962.686 5765307.235 5890022.972 0 1109586.224 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 3497664.627 0 0 0 0 0 0 6197744.999 5891985.489 4821028.56 3609091.382 6354854.496 6275869.273 1639375.33 2329601.259 0 0 0 0 0 0 0 0 0 0 0 0 2374166.114 1807441.17 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 1898554.299 6815343.121 7299565.46 3697626.678 3035336.46 5066339.977 5036576.487 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 0 0 0 0 0 0 0 0 0 5653922.078 6084110.74 4310149.574 3745868.335 4787278.008 4944311.172 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1534048.995 0 0 0 0 0 0 0 0 0 0 0 0 0 2471857.816 0 0 0 0 0 0 0 0 0 5826192.656 5735744.606 4202312.187 7700210.488 296.2659_273.6 C03425;C13787;C13838 Oleic acid methyl ester;Methyl oleate;17-Methyl-6Z-octadecenoic acid;17-Methyl-6Z-octadecenoate;Lactobacillic acid;11R12S-Methylene-octadecanoic acid M_[-0];M_[-0];M_[-0] Multiple InChIKey=LVGKNOAMLMIIKO-VAWYXSNFSA-N;NA;NA 296.2659 273.6 2;2;2 296.322_174.4 0 861732.7117 440631.7427 469896.7198 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 437933.517 481795.3209 883066.1416 511186.9938 526615.7728 541744.4902 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 0 502313.1083 636793.7959 461446.2655 430413.819 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368046.0376 363997.5517 519994.3899 683279.2267 445649.4128 468833.8489 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 493609.6989 474739.4861 745707.2878 0 296.322_174.4 - - - - - 296.322 174.4 4 296.7982_25.2 6007182.278 14615985.03 12706004.94 12019074.89 4240874.043 4006983.097 4200444.018 5124278.561 3655631.541 4413351 5583610.725 3884315.134 4071586.487 4225577.48 4112642.651 5050435.739 4213832.402 3827294.49 4358748.074 3478315.597 4452506.903 5165910.892 3313107.088 4641036.267 4266095.978 4075294.166 3983600.802 4084037.439 5181537.318 4307540.441 3788110.461 4646303.694 3786635.09 4483460.749 5761393.337 2744220.369 4029124.857 4749449.683 4333017.419 4480438.19 4962769.812 4499901.182 5032826.041 4464319.428 4073869.312 4318435.467 12316600.66 12630620.12 16633599.76 14376522.88 13139450.81 12590967.24 4071053.143 3471194.43 3860848.62 3634261.253 4762960.279 4241178.249 4219114.792 2884022.577 4676374.866 4783751.957 4450834.761 3950262.149 3978325.71 4511224.8 4315652.104 3455523.346 6016415.558 4994825.075 4862468.351 5233926.821 4820522.566 4534266.744 4744740.907 4695542.16 5268590.897 4211311.272 3846805.559 4851340.011 5077969.224 4213856.286 2483225.128 5243125.113 3770234.269 4410332.509 4917258.559 5437487.89 4816654.465 4529941.604 5450590.308 4533029.171 3995987.975 4322492.42 13804467.19 12504853.43 14470992.23 12896954.95 14898280.58 14123078.06 4357366.634 3894938.87 4436426.904 4723797.581 3458178.916 5212931.506 3648010.516 5004454.845 3653083.094 3288052.43 4200429.733 4393412.797 4526616.978 3601892.761 4890492.694 4163573.267 4723788.386 5622591.366 4562173.575 4589252.704 4125073.39 3759567.137 2660531.4 4079485.661 6068756.058 4222649.25 4402113.532 5093050.06 4523158.753 4674974.893 4873918.815 4071227.411 4058317.735 3657413.047 3781798.424 4743922.007 5758054.685 4295628.385 5138346.846 4639225.559 3442632.353 3978257.001 13286360.18 12847219.34 13045319.12 13271143.48 14053030.56 14319015.19 4252454.398 3501167.928 4846947.063 4198981.976 4781214.335 4877310.031 4385173.2 4895092.308 5005419.685 4045327.943 4252221.89 4399510.699 4228451.894 4617650.705 4214432.949 3276009.479 3390089.57 4098600.811 3668242.244 3717930.829 4023349.905 4307184.926 4563050.528 3864897.056 3558274.065 4573915.421 4894998.206 5019158.887 4249827.608 3868482.437 5851215.122 4566248.885 3285559.512 4198056.704 4651764.557 4627802.696 4472773.388 4127927.197 3989643.584 12732281.35 12948835.18 12785223.95 5112430.803 296.7982_25.2 - - - - - 296.7982 25.2 4 296.8105_35.6 9526508.631 0 0 0 8877097.891 8891514.825 2512036.378 4544537.938 11550470.24 3770718.123 5604226.108 2410838.475 8065203.634 4085145.995 5162409.957 6518056.653 5499782.027 2753658.011 8855075.568 913327.5657 8009674.351 8094580.597 2767039.791 4068256.668 10012315.44 10281551.42 5698360.832 7586896.01 2594926.006 2585830.572 3667439.291 3823407.443 8503365.918 7217921.204 4814418.189 10673298.14 1293581.098 2178466.265 1939432.076 4409588.225 3944652.941 5920238.424 6598904.882 5788151.979 8743737.047 8846721.469 0 0 0 0 0 0 4081858.754 4016600.295 7688108.861 3235457.851 3692976.185 4698344.177 4202020.532 4121934.986 2132807.668 4074770.557 10187056.56 8264034.652 4168124.626 2795747.901 3192089.208 4368581.19 12587462.14 4846728.407 3905563.186 5685636.615 3473570.652 3324714.508 8104259.567 13997481.62 6178903.056 2811451.899 2664598.268 7130488.837 2925618.123 1959352.073 5997332.538 6797061.401 6025063.601 6118457.121 5441219.643 6064705.372 3466379.083 3637652.888 2369589.622 8687962.7 10816208.26 10641292.97 0 0 0 0 0 0 3007396.808 3014906.313 4595303.038 8078209.137 6957105.261 3814255.777 4224549.853 4202853.948 5212744.268 9513139.225 10978459.1 2576620.169 6594465.581 5302108.106 3710685.856 4297409.146 3775055.971 6122098.725 4609969.433 3830727.985 2967986.39 2742730.211 4126760.389 3196183.272 8031536.662 16174847.13 3531608.378 11336416.94 11000969.9 9937302.799 4450927.144 4259981.41 7487682.73 2101696.718 10027416.57 2910125.299 3930339.853 3403728.312 3712495.605 3707402.38 6817643.473 6926335.863 0 0 1810653.92 0 0 0 2580079.022 2240006.578 4760159.248 1784448.686 5572166.912 2055789.991 4567344.16 6286733.167 2993873.739 2909358.161 4215301.633 7602327.365 4227145.722 9620676.487 3022252.467 6645806.119 4823156.252 9375528.106 3522924.236 2226364.385 2141881.925 5434475.327 9485085.39 5084167.908 3242914.233 9458717.514 5257777.3 4356010.218 8120334.73 5436166.157 4259329.808 6119691.625 5363575.664 5354735.615 5309919.082 13827031.17 5849463.021 7670634.086 7909485.322 0 1161406.835 0 14838067.55 296.8105_35.6 - - - - - 296.8105 35.6 4 296.841_18.9 59159.14577 305649.5104 70287.18834 53280.84963 3337982.669 122750.4235 144000.1699 204221.2652 143591.1943 176208.3342 146487.9995 122621.1132 165461.1232 1774329.781 167037.4417 2296355.135 169998.6486 184146.468 2975863.248 234412.6951 236412.188 227685.0075 232512.8473 158781.8636 182246.3666 245563.3036 230192.614 274271.7214 169124.1557 197917.2591 240905.3422 247632.2691 188074.2064 291723.0398 256318.6281 240021.975 178347.0259 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100306.4277 103868.3276 0 376109.3353 442795.2813 260362.7522 665937.3891 271770.7638 431219.9717 366659.6461 390185.9734 303931.4571 481776.9284 385060.3871 543361.5076 1038353.447 969171.6679 538131.5127 553632.8293 482014.2392 753590.5327 338741.2384 549113.749 745403.5157 406262.046 608227.325 274321.7525 430520.6581 547735.0672 211197.9099 426583.2537 862705.4408 556011.6354 513979.141 396612.4948 413916.6403 177409.8267 431847.6444 521095.2067 397873.1317 429017.0116 343808.2094 464869.2506 410193.7517 422361.7276 339467.8245 204829.1898 249892.179 123275.1198 240084.7651 160426.818 162926.8025 292314.5325 516016.1189 583242.5362 598091.4096 825723.9274 394237.4442 247756.1063 218161.7621 675704.0999 725598.3502 781489.9578 342140.7976 428775.1708 449922.6534 636061.3734 447139.3293 631150.9659 298462.9228 736058.715 741696.1982 860640.2545 421912.3248 451237.5777 256350.7442 384075.4818 185514.5953 334954.3092 703061.4445 162942.6792 478260.2883 533883.6188 532307.7452 396258.2752 273930.4262 344168.5492 201520.4393 604100.9797 448870.307 284911.0613 774640.7495 613855.0307 439577.0901 381898.7326 298225.5851 108426.6789 139666.1798 65628.39883 293745.5576 435210.4863 183744.5562 557083.3873 147320.0798 647431.7495 413434.806 531233.8646 223024.3263 125015.7455 352041.897 308843.9086 377809.7463 281173.2323 202273.6592 496587.4819 331859.9017 544134.2877 540454.5371 499599.8038 829770.6012 565156.6535 510779.2344 575714.2896 760977.2372 761249.638 570136.3923 693302.963 493191.8331 748975.6898 935599.7052 332858.9385 661534.808 676015.5769 496397.4566 709890.5084 449181.5568 885702.3896 567332.5834 453862.9185 502641.8464 408818.5022 284147.1747 296.9392_186.2 C07695 Sodium nitroprusside dihydrate M-H Unique NA 296.9392 186.2 3 296.9493_28.5 0 0 0 0 1884072.004 1162294.032 2600990.456 2034098.326 806252.8975 1111161.061 1865169.02 1410863.978 0 439256.507 1535921.253 1629056.927 4027889.809 2465604.535 1334943.658 1173107.596 1654567.07 1265055.062 2016841.298 1377951.203 1476474.823 1196358.343 2349092.593 2471050.324 1981480.761 820277.0247 1337055.695 1336533.603 915304.3642 752180.0769 1844764.774 2568308.721 1500235.659 1132227.757 1619745.96 5706584.673 657052.7199 2408009.597 1018848.865 1651995.285 2086441.843 1899494.043 359797.5657 1096639.347 0 0 0 0 1450277.265 1453840.38 1597856.673 1829699.201 2004887.412 2093121.354 1176075.877 1558101.717 2847602.12 1831597.057 1162550.966 1799728.595 1151626.844 1141265.753 884809.3639 2244379.63 1625071.323 1124730.633 1373489.659 1653913.996 2428114.579 1271071.807 2597370.237 614993.515 1260250.196 2604574.83 925103.0481 6714114.803 2368237.552 1374972.174 532447.532 945207.0474 1745007.965 3537793.212 2393718.55 1380633.026 1411728.45 1145182.048 3122726.42 979873.2195 703306.5995 741473.1021 0 0 0 0 0 0 7587728.868 1354424.355 1231094.616 2260051.553 971417.3795 937750.7302 1410213.51 1614691.224 1541532.56 629653.343 1501268.106 1668748.664 1458312.353 2835200.449 1344188.37 2895092.549 1603950.504 1287243.809 722550.8874 2500074.496 0 1907448.266 1106746.422 807401.49 4262231.888 742823.3184 926451.6726 5325276.087 1098849.754 0 1022638.824 1629885.322 2358517.912 761017.63 1933313.68 1214678.186 1024768.377 1719703.333 1092537.006 1175770.226 1318722.964 1452946.796 0 0 0 0 0 471739.2855 0 1748059.649 1609240.712 7446224.924 3014967.617 1176119.59 857685.5165 1552916.899 2259826.544 1433875.12 3184712.384 1052043.951 1578482.121 1167375.135 1419224.394 1440893.471 1002328.733 932337.6907 2292983.044 0 1556727.594 5631487.422 706481.5177 1009203.038 1733299.668 1130969.067 1122948.908 1582335.948 1316728.312 903828.8953 830650.9491 993108.6019 1557656.565 1120891.174 1115352.341 3013616.479 0 1835735.12 948697.8379 0 0 0 0 296.9493_28.5 - - - - - 296.9493 28.5 4 296.9564_133.9 0 0 0 0 125557.8348 317584.4191 0 289034.2975 240234.6383 213461.1597 202625.509 121203.5995 0 0 189142.4881 253686.8131 238276.0634 174605.0112 147754.8667 188468.6665 324954.9795 259350.5085 0 168754.4427 385586.048 437881.7933 191642.8156 306399.4294 172339.4732 180291.0176 157583.6781 0 366735.8133 205142.3077 309715.5302 195688.4406 154274.1658 114727.1256 307595.2382 0 105748.5273 136181.0071 312428.1863 186932.6527 418285.2637 432685.8799 184521.2697 0 0 0 0 0 211159.6029 0 288685.0182 124541.9969 154591.9762 0 0 218208.4267 0 0 129982.5894 0 0 0 0 0 0 0 0 0 0 0 0 222588.6674 194113.3758 0 0 279833.2235 0 0 66429.03318 284264.2455 0 0 265341.438 0 0 0 0 249612.2648 256808.3079 314208.3139 0 0 0 0 0 0 0 0 351293.6408 161129.851 0 0 0 0 0 0 301957.6922 335722.3731 390067.833 332386.3834 82842.42009 0 0 0 149080.7163 374388.6817 0 0 0 0 187861.9828 253509.5722 0 270431.1531 302424.156 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132053.3924 0 0 455939.0775 0 0 0 0 0 0 0 278075.1115 180852.5462 0 0 162102.6197 0 0 208793.2072 0 0 0 344196.371 265370.9944 0 0 432363.3541 0 0 193705.6183 223510.038 105587.1367 182698.0929 120393.4939 0 0 0 0 0 167809.4941 0 0 0 0 296.9564_133.9 - - - - - 296.9564 133.9 4 296.9719_25.6 2503051.661 1462224.896 1167993.474 1285033.7 1653846.173 1856579.932 1597887.388 9353430.281 2898466.984 2027736.794 3992257.868 2511043.866 24374147.26 3229429.858 6821696.598 5959776.575 8165891.841 6704800.282 6338435.023 1961427.855 2976360.936 4333298.654 1387860.946 3125609.088 1631234.48 1518578.815 2896493.041 7114343.772 4152514.156 2633250.761 4258094.734 1552924.128 10190334.67 3927621.946 2618036.346 2199079.107 2228022.598 2806863.986 1669073.694 1589335.863 2339157.563 5322134.549 2588739.755 2754867.922 1929075.523 1860314.425 1286015.602 1333818.49 1228948.314 2626270.554 1315348.479 1254510.295 1570220.138 1738507.594 2692833.442 2944049.793 4136273.487 2741010.614 11590342.88 2445572.739 2503135.94 2471893.367 2897514.235 5143214.3 1316007.308 1380548.703 3223054.598 1719294.164 1987599.071 1310495.381 3337148.084 1655043.527 1976081.039 2331257.787 1505331.838 4891617.179 4368897.36 4552593.66 12131598.13 1740410.11 6776004.275 3717293.045 11452585.47 1962727.109 2141197.784 18251447.37 4685155.744 1528985.067 6824317.357 1892803.013 7036084.181 2420806.386 1717676.168 3024393.947 3218072.051 1749200.141 570359.7862 0 300910.3175 438320.1648 0 3906954.523 2035311.774 3461152.472 6720622.864 1884181.992 2389878.107 963412.8315 1716141.656 1650379.714 7116617.226 2411491.276 4441140.706 6204527.121 8693158.237 2886201.704 5482308.334 2342853.12 1772226.68 3121126.914 1149968.653 1523374.497 1309016.105 6903923.991 13612166.93 6846840.72 1568834.384 2256909.96 4006730.757 18220417.49 4547279.708 9027993.601 6854470.731 9961018.806 1949769.606 1508926.85 1382013.607 2519371.246 2727136.357 2692849.99 2372016.255 1430196.161 378577.7234 0 1067956.139 494738.2573 608140.9871 666240.571 684990.9618 1412034.585 10363383.1 2521085.245 1467016.429 1724527.311 3947065.925 1953322.998 12583160.73 3587919.365 3836844.827 3098328.864 7177236.307 2705914.588 16476950.4 3256026.627 1835173.119 2518497.099 4588378.704 1797552.68 2059436.228 9096400.904 11770478.96 1346381.073 1758305.417 2501146.035 10842777.61 6496459.479 2780632.888 1902177.948 7141052.865 2123438.172 2006303.904 2832721.903 2265588.965 1817901.088 6769619.999 2473237.051 1053871.136 813779.2716 667529.4734 295606.16 2454505.495 296.9719_25.6 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+Cl Unique NA 296.9719 25.6 4 296.9806_25 2363875.851 2372821.103 1194051.041 1241261.614 3032238.039 2641410.079 2050247.421 3379560.196 2023215.017 1543973.028 3288150.464 2229777.819 0 2205972.922 2742176.518 3299238.244 3386220.23 1796717.442 2804977.566 1974866.021 3682250.232 2290869.945 2973891.007 1748186.093 2820495.668 3088552.65 2249029.022 2532688.07 1819188.684 2463543.273 2595114.882 2605433.84 2394858.739 1913155.489 3843219.178 2399350.618 2206952.945 3189493.2 1753394.509 2159677.21 3375565.927 2311613.461 2601892.107 3204324.127 2507866.835 2473490.312 1371978.632 987178.3923 2228176.685 1819764.856 4743491.656 4623573.426 3148848.694 3377713.418 2307501.542 2389595.467 2081398.773 2309593.324 2979722.284 3056207.153 2400297.839 3119960.677 2349969.466 3651656.503 2386064.918 2288551.834 2071088.145 2396475.586 1442823.305 3640013.947 1428211.915 1334837.068 2720462.787 2168427.696 1419757.699 1187492.899 1751344.078 1516214.37 1521130.915 2395597.239 2028351.505 2316843.495 1624896.357 1442187.126 1461969.209 2641757.606 1542179.203 1494526.342 2196594.711 2186502.294 2366498.781 1737690.032 3346799.342 2317986.35 3870261.752 4082490.322 1877556.107 1831762.051 2198738.01 2014326.632 3608820.821 2987223.965 2149462.325 1652196.171 1640188.868 2061774.685 1338669 2759631.372 2141467.316 1289407.895 2485892.608 2235897.66 2310389.015 1674295.241 2027404.186 2692728.423 1991489.76 1876099.336 2148265.427 1384744.765 3136987.387 2969198.846 2471906.862 2469367.673 2974134.33 3866308.774 2634121.269 2443848.717 2272193.276 0 3081778.872 2304197.476 1816900.191 2587221.465 4411051.309 2301297.509 2092154.136 3067797.709 2673201.037 3973179.687 2893934.277 2967433.703 1684966.918 2131752.574 915580.4997 1107367.629 1196017.03 1390437.477 2734212.751 2538136.973 2958262.461 2001015.022 2366996.106 2246137.06 4408204.368 2486601.886 2468392.811 2348043.363 2422034.899 1884602.438 3179689.035 3557054.031 2410017.66 2238405.847 2220997.445 2240926.2 1888248.658 2251594.082 2343481.161 2670408.866 2331168.096 2141323.887 2352206.523 4260888.956 5259504.993 2510667.889 2665217.008 1929967.929 3315518.616 1982746.781 2203629.207 2072885.246 2369442.179 2561867.85 3268350.96 2587116.726 2693990.75 1020150.286 1187300.737 1515343.081 1989123.672 296.9806_25 C18378;C18979 Menadione sodium bisulfite;Demeton-S-methylsulphon M+Na-2H;M+Cl Multiple NA;NA 296.9806 25 4;4 296.9904_101.9 280597.6174 0 0 0 0 252619.4092 464728.1101 312180.3877 388157.8981 615839.4176 645534.7647 576718.3065 0 347802.8913 328036.7332 414563.6039 249770.1247 430583.5065 460692.7216 547234.028 639970.461 275133.382 273333.6937 387430.791 0 97408.10326 271886.0666 641119.9854 267237.0938 174485.9448 318573.6888 338813.5598 16253.1079 21255.6835 358964.2942 380237.6439 545548.5633 310354.6312 418891.4891 345863.752 251990.4083 133999.756 307882.9154 423709.0645 55922.63264 219442.2729 100857.9379 0 0 0 0 0 277136.5809 502789.9045 477165.1621 448799.0722 563537.9815 491570.3825 446145.479 832787.5728 507328.6074 332682.4722 131022.5754 306998.5507 187958.6696 262047.5877 446162.7255 438505.2812 445049.8193 307459.1336 0 305509.7723 439547.0034 173923.7416 257723.7897 278515.6242 261204.5384 338249.0325 211454.9915 222778.8379 279216.3054 173332.1192 462697.8881 146391.2324 297122.3954 460634.3956 185421.4057 141276.97 423378.0752 353512.3506 239902.5795 138805.4795 162766.9495 353319.5956 0 0 0 0 0 0 0 0 319267.3202 177830.8367 0 156143.4734 197354.763 416631.4625 181176.3698 0 0 458115.841 117490.5555 528887.8496 244870.8874 0 0 0 264502.1539 412289.3095 0 0 520507.1905 332904.9417 333463.691 413581.26 315226.8802 312799.8311 308511.2514 0 0 236224.2954 301023.7402 80955.43081 580092.0288 419675.2826 531693.007 467815.7209 587364.4728 0 0 204924.6651 0 0 0 0 0 150169.9863 0 208676.2795 284611.4512 316198.8659 0 204295.3926 327046.4008 310493.2143 0 0 207173.9086 459200.8311 0 303150.2676 0 0 0 406538.7547 0 0 0 245526.3417 104941.6827 381015.2384 411734.2435 462026.1461 453428.4254 429647.9992 240618.5022 156468.7377 0 564083.5977 605547.3769 343859.3213 338954.1115 620265.0291 0 112092.8632 337226.5974 194974.0983 0 0 0 296.9904_101.9 - - - - - 296.9904 101.9 4 297.0269_214.2 0 0 0 0 0 673780.4298 0 0 669302.2443 0 320140.2764 0 0 610619.3962 488978.6188 0 0 0 0 243940.5638 0 0 748384.9826 0 234257.9411 231042.1234 370940.9641 223447.694 121539.2444 0 349121.542 546110.9284 330128.6545 399621.3101 224965.261 0 305609.0887 418189.525 0 421352.5883 350738.2433 0 243120.2335 363340.8196 0 0 0 0 0 0 0 0 0 123014.7654 184020.4457 178518.9588 237905.3512 215304.0876 373810.8755 301992.0404 412803.5041 512331.2434 434051.0277 1083325.373 938312.3662 785609.9802 377854.0513 330877.2266 428673.2927 213915.2537 386939.2268 229542.7956 293705.9239 89012.98753 373001.4446 185901.1612 398382.6493 337207.1831 290217.287 129857.6314 395631.9768 248648.0342 350466.6745 245653.5522 306319.5188 138783.9612 407769.0347 287351.5296 303111.064 119737.828 295374.2295 71072.23815 267563.7378 276404.2512 0 0 0 16735.98393 134342.6471 0 0 381519.2311 296717.8284 96768.30002 649593.5736 538190.9 123411.9074 433632.7436 171653.7145 380266.5261 229281.5484 296751.4707 227188.5406 304996.4926 460926.8957 518533.5614 333944.0339 181421.7142 324839.4311 96911.75251 549857.9914 256024.1928 360339.6707 206485.6431 286662.9237 504324.0155 612843.2751 206654.6109 0 274757.1228 217092.0555 232115.4439 207810.1689 275955.5843 526288.6901 112840.8383 385896.5167 333366.0659 181706.7292 450267.9408 403210.9869 398914.2162 142942.4257 0 0 0 79639.80267 197863.2002 292821.3805 436128.9285 203318.4541 52311.28084 824496.2283 118531.6757 427578.7363 198551.136 156514.0821 295665.7247 354587.3522 455978.1191 187674.3293 0 566655.8653 176439.7959 233837.1431 211236.0546 411208.0275 597768.8072 338404.6277 302860.1423 313993.2631 231610.3953 579532.9421 449067.8422 223003.0039 219119.9539 486371.1246 256093.1816 466927.7388 309450.7222 391575.1116 440721.2481 474746.091 265705.4231 0 544916.7836 459814.3276 183410.8276 148484.2477 0 277055.7462 297.0269_214.2 C07995 Magnesium salicylate;Magnesium salicylate anhydrous M-H Unique InChIKey=MQHWFIOJQSCFNM-UHFFFAOYSA-L 297.0269 214.2 3 297.0451_221.6 1314012.507 1229617.671 2237308.274 1508898.85 3574525.716 2620505.278 2537279.845 1269295.486 1217985.128 1442590.188 1514284.434 8599657.827 1191584.69 1431271.758 5215607.665 1343544.946 8645736.311 1361536.155 1323103.836 2217800.068 1504870.468 1657918.859 1768249.05 4902600.389 4533433.173 4658540.389 1414419.819 1854807.676 1426619.41 2916798.192 2607675.33 2329641.473 1807873.903 2544165.381 2450015.986 2481682.083 3777918.384 1988913.083 1891246.653 2589728.255 3054860.758 3409111.546 2703227.886 3562721.81 1124461.22 1154967.655 7545314.997 10657227.62 20243197.59 0 36044.49014 35568.80859 395574.2387 303152.6683 715584.4716 629418.2473 577680.2819 539376.9741 363967.7902 2594562.792 531053.728 893035.5748 1246459.563 3773267.651 1114891.495 1369454.025 5386070.891 2572176.945 1919729.869 3723431.152 3385709.851 2887812.513 4869124.877 5230614.824 1998695.84 7401087.206 2779741.634 1956605.03 3486683.77 2333302.93 4689681.926 2912849.329 1903704.078 5187773.883 1673899.662 3610419.861 1921895.551 4300797.383 3290497.962 4793114.084 3399182.929 2839183.72 2762727.004 3266586.344 10526024.29 11801044.82 22648610.87 1003172.284 0 0 0 0 0 5768027.65 4292432.763 5391150.639 4710427.702 9920427.435 3553406.286 5469759.417 1208795.551 0 2770796.152 641824.4357 0 4936719.553 2617483.235 438487.2481 1452720.653 1895973.576 1121370.466 3362976.082 5463259.204 7145576.549 3002693.155 1729697.269 4456831.675 5837085.555 9005042.913 2246922.104 4588191.417 5455564.014 7430574.027 5666118.316 7684996.788 2516823.369 4314808.245 3055159.743 7977989.158 6034463.185 0 0 8778400.487 7535989.96 14449483.07 937288.0665 1049819.032 957493.1942 1134614.95 2937312.97 1065131.859 1437242.022 3044584.78 910388.8544 1022533.666 897021.9152 1216098.564 1244619.59 4169526.937 1509098.166 1042244.079 1353151.185 1435880.754 1727150.464 1528888.352 3721905.275 1162415.938 5023935.091 4190506.302 1364839.377 1346389.552 3019401.146 1264822.145 13177672.16 5938654.016 8126257.708 2582115.413 1242495.664 14500084.02 3558727.358 1626604.1 4287735.699 2330131.754 3595962.82 2101947.139 936162.5751 1085651.892 6705405.401 10054537.12 13797976.82 5346248.292 297.0451_221.6 C11030;C18757 Quinalphos;Phoxim M-H;M-H Multiple NA;NA 297.0451 221.6 2;2 297.0455_293.8 359338.9238 0 721569.6596 373702.2478 503838.8356 428447.1778 3217063.295 117088.3397 121091.545 0 115549.8725 5869843.286 0 162370.1967 7877195.374 708733.0618 4676919.502 252453.4189 543271.9648 796887.0423 114060.284 128905.376 171106.2147 2803587.499 1110590.655 576689.0554 202072.9884 431370.7122 0 1128867.084 486733.5815 0 120254.9915 784917.6269 568132.7273 127597.1365 959700.6484 175047.3964 544757.4694 123828.1151 896540.2835 126696.2622 202392.6782 133615.0894 0 122448.7909 2399134.739 2422107.226 903060.8066 0 0 0 0 567393.0906 0 1076030.884 0 1511493.407 0 2555095.863 0 0 1145901.044 1134651.351 0 0 2993355.632 679385.7089 0 0 0 1369665.368 3300725.822 2935752.964 0 4187852.451 2684330.962 0 1841441.753 0 0 1353087.107 0 0 0 0 0 1083817.629 79911.13998 3277959.919 0 1779502.258 0 1478257.818 3537304.295 2885009.858 1659909.456 73792.30462 15890.43193 126378.0766 671322.9843 704766.3351 600104.7495 94137.61722 539266.4482 746360.1832 757760.0337 3402269.859 568192.0774 835897.9565 1110692.438 1641623.03 460576.1875 1260421.976 0 569723.9612 777641.1816 0 1417050.113 1414839.959 3427070.027 2759245.826 634499.1254 362229.1285 688666.3912 209253.6518 121402.2161 715845.0262 144822.5438 88908.28379 340584.3157 637374.8973 277142.997 1332640.847 151973.2094 1195273.03 489733.1961 770724.5065 249820.9551 432052.6602 0 994232.114 6087827.421 5766556.023 3433324.901 84977.55539 197106.2585 154725.8779 112612.8334 291176.5604 466039.8784 1929204.019 966340.0209 48052.1742 57576.07671 52357.61438 367243.7628 29372.7264 2757043.127 109089.0059 37073.59606 66050.20906 298501.818 236533.2109 66467.98172 768997.057 67412.89806 2197920.813 1820049.824 28048.22828 363018.1265 126850.3668 38550.58393 8040819.398 2559111.284 522992.2022 2319671.702 0 788827.1591 3772313.501 152430.7291 2272744.279 270193.7507 270411.1239 70917.42479 470855.2148 28681.18398 3564407.815 3819831.171 1633194.022 978878.2654 297.0455_293.8 C07653 Flutamide M+Na-2H Unique InChIKey=MKXKFYHWDHIYRV-UHFFFAOYSA-N 297.0455 293.8 4 297.0491_48.4 589391.0535 141100.2703 242706.8758 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 468477.6692 444238.2581 0 205196.8698 279403.4007 429296.8568 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282034.2289 333974.344 0 85089.52109 587828.4677 319673.4861 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152462.6586 237748.4555 0 176730.8582 205495.528 191827.1694 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 0 0 197001.8306 229559.1086 0 461427.8873 297.0491_48.4 C07653 Flutamide M+Na-2H Unique InChIKey=MKXKFYHWDHIYRV-UHFFFAOYSA-N 297.0491 48.4 4 297.0725_50.7 4883716.322 1428789.187 6520246.593 6675951.251 0 0 0 489857.6628 469409.4561 456507.9214 534335.5578 968464.3439 550331.0066 587580.3906 342344.08 400893.193 1419447.284 324093.968 568904.9664 2704588.147 374511.5674 510147.238 1556473.226 876989.3052 2338653.423 0 1502803.979 1673953.365 2065600.021 282296.3478 334763.2873 231856.5999 1670109.692 878706.1177 3358868.357 2348523.897 844845.7623 220899.6487 160160.2229 1315509.791 273540.185 584127.6101 299300.7531 342004.9677 0 0 6714254.487 6588138.806 1428882.869 1163844.596 7034403.076 7214126.089 105260.4231 0 358992.6846 186438.7423 556794.0414 473039.0801 1166703.505 618107.0899 617510.3385 1784050.296 0 1001047.749 1684733.223 1002929.932 0 590360.2537 1600383.962 405338.2708 995613.5993 339272.224 0 0 1166266.272 0 2180312.448 349626.4201 674378.2198 319402.2254 594962.6634 99169.46197 1700464.485 2042185.875 517345.766 1597931.818 1778732.416 304961.4733 134916.2331 651438.3138 1518857.012 983238.3633 0 0 6388149.39 6304619.611 1007079.35 923063.0857 5435877.954 5549414.586 0 0 17801.2041 382425.2475 3012449.84 65977.13684 230963.1535 0 0 3611395.467 467615.3971 0 369124.4942 188429.7297 2292678.342 123508.8797 1355957.684 767798.0983 393256.7159 2360387.367 0 0 4313963.811 2966580.592 1450308.235 3511122.273 1754440.927 244717.8168 482695.0162 237675.722 304984.7371 1491479.208 1946340.851 0 2374449.204 0 60325.79486 3491938.536 0 987835.9372 0 0 4994681.382 5007941.034 891596.9183 934965.2515 5369281.911 5519277.107 0 0 1192069.454 0 0 0 1702526.277 1518344.381 149002.9763 1078832.197 1000112.271 407464.5709 451145.0252 190729.7445 252658.2083 290089.3162 215381.191 389808.773 1666976.572 0 0 967506.9569 2255874.052 200389.8352 343910.3315 1235103.611 523711.188 1585386.07 382440.3134 2506028.867 2278777.947 535222.7478 1985046.596 1577768.616 386675.596 1521425.344 384505.4006 0 0 5565844.805 5608921.143 966906.9217 6392018.454 297.0725_50.7 C14525 Mefenacet;2-(13-Benzothiazol-2-yloxy)-N-methylacetanilide M-H Unique NA 297.0725 50.7 2 297.0807_20.5 0 0 0 0 768860.3509 763655.0375 48776.03852 112803.2111 536161.3628 175963.5567 283448.0433 343806.4338 296197.5155 151048.8116 137560.7702 231687.5209 101340.411 49056.49004 91401.59814 0 209057.3486 248309.8098 260783.5665 277021.0826 644957.8659 602050.9588 118885.0795 195136.1496 133307.2767 437937.5366 258219.4383 229965.6433 342780.6289 139429.5936 154161.5548 683668.6244 371381.0523 181877.999 62539.28346 271200.8494 105384.4938 472679.7332 215411.0924 116275.3827 631564.0336 627082.6973 0 0 0 0 0 0 93603.40372 119783.3438 254307.7216 0 148069.7654 119138.3263 101092.9447 272270.1636 56122.39969 165118.3298 483708.8682 336456.8031 94316.25288 534947.0592 0 100470.435 318017.0729 437530.9196 68323.77488 493662.857 74874.46392 0 502710.9847 238538.0925 193452.8503 158454.7936 169075.9992 376792.5953 160224.8917 156558.5902 255426.3275 729718.9067 73437.04924 545026.8449 258613.7992 255054.4866 218866.6008 585197.3745 71387.91626 290629.1125 590392.0469 530699.5636 0 0 0 0 0 0 105681.7136 167432.3893 239159.128 177928.3355 242214.1308 374330.7556 196918.7694 167610.1232 192419.5445 1236483.749 455242.5571 89376.42447 412687.758 236719.8409 152744.0044 123857.4188 203155.531 251815.437 204336.7498 309182.6216 78659.5738 0 114399.0958 150482.9104 566805.8834 228334.9634 148875.1914 209870.3831 585217.6487 481086.9991 327276.5784 150818.7831 373002.7264 0 361267.3884 180453.0452 158776.8542 148970.7177 0 171153.6264 336454.14 323944.7944 0 0 0 0 0 0 26268.97048 14021.21198 123539.9745 0 22465.1214 46558.71562 213252.9078 289946.2103 187250.5236 293435.4258 67899.26622 285795.5581 522048.8742 360672.8523 392739.1902 224653.4703 146124.9362 504113.9769 42184.83841 0 0 254051.3077 210899.4331 0 0 365900.3986 367512.7975 743793.3464 570971.2538 95800.82879 385414.3484 609485.6181 205232.106 428514.8302 136627.4751 289010.5482 594222.7521 353561.82 318460.5629 0 0 0 0 297.0807_20.5 C04732;C08649;C09616;C09732;C09805;C19287 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;Isobutrin;Butrin;Butin 73-di-O-glucoside;Eriocitrin;Eriodictyol 7-O-rutinoside;Neoeriocitrin;Eriodictyol 7-O-neohesperidoside;Oil Orange SS M+Na-2H;M-2H;M-2H;M-2H;M-2H;M+Cl Multiple InChIKey=XKQZIXVJVUPORE-UHFFFAOYSA-N;NA;NA;InChIKey=AZXIAVOSESIQNG-SCXABSQUSA-N;NA;NA 297.0807 20.5 4;4;4;4;4;4 297.1175_25.3 2213195.426 3165337.134 0 0 2544791.282 1770357.718 1495107.812 6140656.815 6053499.252 3493748.156 7011025.37 14802717.14 14241553.76 1426376.124 6231650.153 7949442.197 5958043.841 3830000.643 3816059.168 7017572.198 10078440.79 3419817.917 7297927.725 10645662.71 3919187.87 3650478.269 6536711.916 23221877.95 8754024.398 14480896.44 5729152.198 5150025.709 5782717.363 6861089.415 3078313.529 19456726.51 12809686.93 5922667.369 4156794.603 11355422.76 4094552.622 8516656.875 5024313.22 3276456.045 3576597.611 3073581.221 779773.8743 0 1478574.89 0 2592033.207 0 2638877.212 0 3395999.702 4679679.301 4503355.71 2842058.312 9155551.195 20696524.59 8010804.998 2528125.91 3902044.394 3593968.184 4569237.978 1741532.046 6528136.138 11884445.64 9091380.299 17256343.43 3196736.417 876090.001 4056254.615 2270488.563 2814107.473 8421194.156 5933656.691 15362310.58 3658211.84 7501261.399 5850464.553 4143824.323 5941494.023 12575127.39 5164997.336 20026165.26 5930653.919 4040250.186 4576819.583 4751047.147 7133672.695 3940630.245 3984459.564 3644968.498 0 0 0 0 2668266.294 2173276.137 2825388.441 0 4404877.888 4691233.028 15172696.12 6621118.785 5609371.872 2992478.987 3492499.344 5424735.923 3678403.824 4714977.335 4021743.191 7451851.658 6141014.78 3414311.067 4239864.717 6823650.892 4551961.997 5765610.744 2322220.397 2869819.451 6773351.449 6662201.172 10976370.33 8366304.063 4959565.19 4174556.933 16880481.93 15627237.19 5569196.719 11752785.73 14577311.04 4038640.114 28043748.65 4627586.378 5539909.338 5691422.924 4733184.316 3694126.772 4342772.578 4060170.001 3574930.858 2809909.871 2045394.892 0 1658725.799 1328474.943 2844240.724 3785889.76 5597202.537 3136194.938 4519189.417 4048247.111 10609873.67 3130480.258 3476641.908 13941566.75 7781590.331 9865830.743 3874021.424 9084115.02 9080036.643 11177364.73 13841297.28 6573403.428 1968812.437 1723646.241 1942644.314 3578044.547 5541533.845 12810673.67 4231526.802 5496097.377 10449029.35 7686144.826 5309252.761 5248357.735 8464442.127 3830681.405 25708795.15 6793267.111 4588571.69 11290435.74 12897645 3955869.588 3061008.226 1784041.744 3623460.896 969963.9853 2005560.817 297.1175_25.3 - - - - - 297.1175 25.3 4 297.1513_141 1408465.756 2345191.465 1484826.061 1332221.519 3597229.16 2636708.696 3894059.185 4858327.049 3479070.16 1411885.187 3774876.189 5744952.512 4943641.408 2807484.027 5781314.708 3171878.371 3452629.318 2191080.327 3351676.099 2485176.258 885056.0091 2792805.213 18435819.2 13473686.42 2944589.641 5792837.153 8834867.854 3043254.902 2303400.407 0 1629223.738 2339042.903 2624285.194 1679766.495 3279683.243 2824916.027 2932633.466 3096007.538 1691003.734 2225676.682 1909392.244 5099142.311 1740630.162 2130511.794 6717247.411 5172527.222 993236.9579 730201.1177 1661628.159 2013523.966 868236.8767 490495.2733 3970352.075 3980209.283 3915687.358 6844513.225 2449406.259 1181977.274 1503455.205 5950844.427 5531593.2 1888118.898 3860326.613 7115474.485 1149869.749 1471012.338 6715372.52 20084051.72 1897674.089 1351649.692 2243576.512 852192.1404 3831441.644 3103906.806 3595723.676 1621729.896 2978355.59 11040811.47 3214195.753 7827794.265 5130428.968 3818078.609 2331859.185 2814121.559 1472225.613 4643947.036 7473878.326 2036627.567 1841945.716 1434858.481 1883601.835 6361350.355 2770932.791 2208996.614 467181.649 306831.313 1770074.018 14323855.34 1347480.885 0 3094543.047 0 10679008.4 2814002.088 2711118.14 4863889.368 2510340.76 2558705.281 2927081.292 3354866.021 2571704.559 2370721.549 3873418.739 2583415.305 1685814.169 3430160.482 4302164.455 5824671.554 3620394.371 4783862.224 3137328.173 3001954.625 2905871.122 0 2154694.417 2886630.357 7877082.422 8652386.637 7339763.225 2959823.315 0 2979782.831 2959830.954 5198973.31 2370273.364 2689372.249 5438509.152 2938317.114 2818379.532 2607841.394 0 0 1565364.739 801796.7344 12239821.96 3248904.434 1304210.066 1302656.097 2146495.985 1773878.71 17795235.6 4585597.454 2967276.438 4180445.438 2705016.049 1862700.017 2066814.133 8327639.773 4136343.05 8129407.524 1478333.262 1756796.08 5118967.581 16011443.28 3931664.586 7126199.564 3144465.274 2104211.925 1716402.759 1072109.558 7155169.83 1349116.335 1676862.742 1908782.337 4712852.15 1870619.744 2902103.741 2026059.215 2941278.943 1466177.589 2117064.585 3081722.609 2380627.687 3582936.372 3784820.91 1554507.648 2587707.218 1637522.259 1559647.471 2392057.638 1875223.264 297.1513_141 C09281;C10259;C15453 Ostruthin;Glepidotin C;Doisynoestrol;cis-1-Ethyl-1234-tetrahydro-7-methoxy-2-methyl-2-phenanthrenecarboxylic acid M-H;M-H;M-H Multiple NA;NA;NA 297.1513 141 2;2;2 297.1689_60.1 187617.8666 158470.6609 251160.9374 268937.0678 177473.4505 124540.3461 50041.88615 82226.04769 169004.2444 62927.69949 52378.25011 0 16659.39746 6886.24285 23771.84421 27202.72714 17585.2848 0 22200.44225 40074.71451 77886.0499 454110.4577 83669.38933 47603.07394 166688.7328 146510.055 25191.38704 76292.43572 10470.34484 413266.2462 23700.44775 64050.09708 551738.6488 60642.10634 0 314698.795 12393.06268 56670.65025 18884.24696 48200.99091 28708.39903 150202.2716 61146.18797 25906.2582 133159.598 132550.3483 291794.3593 152637.684 225178.9744 0 0 0 39919.46162 128041.0727 24619.05351 35680.57156 403879.9099 111911.3288 156581.0085 0 89894.15935 63706.519 28419.97655 0 410341.2961 534423.5049 72420.24664 44200.0226 212027.1264 0 24553.8723 0 155662.1365 59101.60057 23935.7067 0 0 26196.49499 30399.90846 93776.87566 91891.26644 38736.20453 39498.10666 0 236864.5444 25430.93258 139405.6904 31060.58966 58971.37894 43190.62899 93475.74693 79465.7296 119450.1054 202254.5913 148500.9322 0 93966.08417 0 0 158845.4473 33259.48368 88001.06234 52094.42191 0 0 71002.15361 52469.23399 32221.3597 39523.73292 540195.1203 329244.5548 0 0 31908.49635 390725.323 32865.80472 0 106810.3 0 52078.5262 41465.98147 78258.32527 0 33389.91769 0 0 39316.0487 57850.30535 0 0 0 100775.2759 33241.95382 32924.33661 0 115122.1255 65293.06597 0 0 0 0 465593.2554 0 0 298696.2564 80835.95735 0 0 108245.7769 85570.46673 0 133707.9348 40494.84488 22878.79027 85467.87238 73960.50435 210509.8422 313677.6838 22542.62656 0 0 23500.71759 0 0 0 0 0 22690.40158 22246.5872 0 0 0 0 0 0 42985.49008 512558.2314 25095.90489 337144.3896 23231.5909 0 0 0 48477.63188 0 51440.4721 196731.8604 0 0 0 0 297.1689_60.1 C05789;C09144 L-Urobilinogen;L-Stercobilinogen;Stercobilinogen;C-Curarine;C-Curarine I M-2H;M-2H Multiple InChIKey=VKGRRZVYCXLHII-UHFFFAOYSA-N;NA 297.1689 60.1 4;4 297.2055_106.8 188087.7637 210684.8309 578907.5363 534560.7197 140018.0066 94459.86935 0 0 58873.09966 84409.20115 42525.47067 24695.82998 0 0 195186.5419 127391.1514 25930.40639 405786.037 85528.50999 0 0 0 89802.07704 131327.0047 117938.3435 105363.4887 59146.96849 21893.00787 111895.7514 522621.1367 0 0 21786.84036 0 186941.4435 363429.1028 56518.78108 0 0 182010.0713 0 0 81788.81381 56990.68481 255568.985 118872.4731 513912.5124 391839.238 229383.0228 455229.5296 404358.2233 423901.649 112154.7607 28624.55175 45371.76649 0 0 0 99889.95487 0 0 50401.49163 72530.76782 0 62661.09171 0 0 46349.50568 0 50326.95439 56079.809 25063.09178 223582.4812 174008.3593 23145.7102 142662.9684 136115.5232 103830.4899 67216.61807 0 0 0 811433.0264 0 104034.225 0 0 0 0 90267.55307 0 59157.60515 140512.9833 149648.6452 419498.9832 360863.0268 348905.3616 291095.1553 377382.9766 243606.0073 63000.85346 96189.49919 311882.8571 111857.8657 83838.47869 35673.56098 25180.90723 17289.77711 180235.1318 63836.07447 55543.84843 0 98136.13361 41395.58419 74957.61167 15137.3746 56436.20615 14905.98042 276485.2416 384620.5463 109199.2053 161401.6573 0 0 145322.8936 25503.22661 0 82722.31971 46103.76298 284955.5216 15691.27799 0 0 47614.56389 61256.19066 14802.52691 15043.79188 0 0 118475.8532 0 138099.3708 305304.9221 230629.71 269225.6524 177541.2465 208598.9596 230430.7996 52741.8693 87373.89782 0 0 48547.04293 168575.3059 0 0 136323.2892 128449.3427 73595.39247 45759.0409 69293.54319 0 0 0 0 0 148735.7277 214935.2144 237456.6036 534902.2193 478033.965 25540.86223 0 0 0 0 0 0 48826.66105 144956.3775 0 78112.95112 0 266765.6291 0 0 108997.0986 196081.9936 180367.6492 151323.6856 507980.8304 297.2055_106.8 C17158 Plakortic acid M-H Multiple NA 297.2055 106.8 3 297.2055_210.4 1978834.919 1443432.532 957588.8018 1133216.702 88302.33843 170824.4939 244197.5707 0 264303.9034 166019.9423 0 79717.78958 168413.1453 0 436476.0747 106432.4808 426388.1293 392326.3183 205450.3306 112834.8533 427418.3961 337414.7091 187756.6907 301196.932 249168.457 170059.0184 181510.572 160694.8808 216893.8195 148603.8628 291974.2629 263959.809 185102.0566 106326.9675 159176.699 116791.9382 553170.4269 0 259540.6834 830528.6078 349662.1488 320182.4378 247850.5488 199431.0319 534370.9134 201768.79 1535823.541 1241269.044 1156000.855 912471.7842 1662472.815 1598953.377 352140.3645 0 514102.6241 359113.8982 340409.3465 0 192730.7288 235570.009 517540.526 315724.5445 463570.3078 460264.387 90679.43471 523114.3294 257587.56 257351.6838 1113866.705 188500.2554 166331.9993 353031.8077 375397.3504 307089.1452 445743.2705 167460.9171 294304.3335 0 179119.0944 229402.0624 303385.9111 430102.8265 90318.42761 0 0 262905.1648 311100.6396 84105.26945 112713.8829 122996.0774 262337.5092 362629.8926 141848.8224 200407.096 1641038.447 1679364.568 1025352.149 921036.2194 984538.6191 1203399.987 67820.38673 162605.4239 321334.0766 327539.7284 212748.3832 189701.6507 286124.3619 68137.16642 355580.0542 177946.2975 47891.89708 978392.9828 118139.5386 134877.8401 200821.7927 279362.4184 445106.842 311434.2522 218316.805 815002.3828 59741.2197 257227.1159 1297288.461 591689.9482 139607.1445 270604.5426 681056.8779 276498.5538 501862.8986 1106612.961 364156.9654 0 669458.4463 136188.64 298520.6158 177234.5526 247462.3725 0 0 191787.6983 0 255200.9004 1162507.509 1125152.832 821149.6709 857431.0311 786454.9271 942144.0904 174390.1755 248912.2324 0 471645.6141 109272.8689 114416.5961 89231.38566 176035.3625 210125.0493 305403.5347 92665.87469 118253.2809 238197.6875 142826.1279 0 97683.87659 736964.7082 0 366110.1987 160162.2036 163291.9496 1216776.487 281810.9694 138386.9626 62063.46903 268035.6085 537323.7429 0 620416.1348 329093.6778 155303.0784 715079.2544 639904.8022 124387.4229 0 285854.1939 2352513.622 0 88105.48775 893812.5456 1170681.101 679254.684 1163320.981 297.2055_210.4 C17158 Plakortic acid M-H Multiple NA 297.2055 210.4 3 297.2332_177 0 8839263.937 5840795.308 6015036.701 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 638190.9952 0 0 0 0 0 765935.2767 0 0 0 0 0 0 0 0 0 0 5708029.766 5734760.75 9127326.516 6353433.336 6680713.249 6750217.571 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 6200958.804 6210218.734 5930993.491 7209231.961 6101574.153 5916847.097 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 5462262.713 5632903.657 7199278.945 7897021.368 6325343.383 6386339.416 0 0 0 0 0 0 0 0 724610.2232 751155.5608 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6397018.383 6868796.669 8637813.927 0 297.2332_177 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_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1] Multiple NA;NA;InChIKey=HNICUWMFWZBIFP-IRQZEAMPSA-N;InChIKey=NPDSHTNEKLQQIJ-UINYOVNOSA-N;InChIKey=FBUKMFOXMZRGRB-YFHOEESVSA-N;InChIKey=CCPPLLJZDQAOHD-FLIBITNWSA-N;NA 297.2332 177 2;2;2;2;2;2;2 297.2418_293.3 1653345.512 1883215.428 3258346.002 2696084.829 1966492.889 1669607.691 1847071.661 1806911.256 1456333.718 2047775.63 1031325.532 1009815.196 2059567.404 1632464.773 2005297.953 1354978.051 1547493.435 1556521.087 1352581.572 1759892.079 2144198.774 2185613.364 1464104.799 2106931.321 2255651.859 2300290.065 2046569.399 1989145.519 1970347.773 1921025.161 1980285.108 1466651.579 1903104.652 1970964.726 1032736.699 2203207.502 2003439.698 1949360.63 1440446.817 1956970.912 2059153.477 1669592.899 1833089.059 1438457.584 2221557.922 2047331.644 3265170.182 3682763.718 1634730.275 2884976.098 2158838.83 2009849.092 2265149.23 2464393.38 2037293.024 2205962.483 1952152.859 2053546.105 1676899.326 2333415.536 2241908.539 2588703.495 3330315.095 1711498.511 1817133.327 1333571.13 1332950.71 1601748.216 1477375.414 2085090.83 1494191.96 1915339.217 1685025.329 1941302.307 1567592.854 1852108.274 1893483.367 1462358.159 1715456.736 1326150.802 1423409.225 1536593.684 1736160.581 1553653.812 1540680.506 1543168.277 1725933.316 1881044.869 1808553.471 1881207.139 1763117.347 1703032.566 2038259.834 1509119.304 4035431.502 2461449.249 1563418.27 1840837.094 3027970.665 2766352.001 1916092.814 2013879.836 1643129.34 1981538.983 1664476.402 1958591.977 2083473.102 1910051.295 2147002.686 708112.0227 1828333.375 1636509.272 1827456.278 1621396.88 1917609.753 1509799.316 1763819.489 1975458.562 1834183.552 2060186.386 2165134.932 1986366.86 1378083.259 1748099.599 1878277.683 1931653.932 1969544.605 1716905.44 1695821.191 1479769.946 1770802.79 1769399.616 1829925.629 2105150.828 1436813.01 1953600.351 1986753.615 1491957.023 1732045.877 1938089.443 2544109.511 2370028.637 2810375.566 2712306.734 1499677.194 1594907.16 2681197.464 2636846.361 1927214.912 2037491.895 1529470.958 1779682.209 2448156.038 1689038.114 1674088.023 1702465.67 1566682.24 1602848.155 1919122.483 1888777.491 1749270.345 1614404.577 1936145.62 1823989.737 1788442.931 1970706.165 1765086.757 1704850.644 1728152.888 1699099.613 1752038.001 1684503.299 1657969.174 1796525.437 1148657.814 1785560.081 1769078.827 1844001.425 1665862.712 1676375.061 1616785.237 1764342.1 1746630.824 1173895.908 1562890.788 1781021.815 2297554.536 2670532.818 3148678.597 2401300.023 3783240.328 297.2418_293.3 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 297.2418 293.3 3;3;3;3;3 297.2783_297.3 5218641.851 3541361.599 3639093.706 3812276.265 532109.4716 663110.001 838479.1792 872037.3706 978368.0103 764748.712 796647.2643 843867.1664 1018435.446 857826.711 901028.7737 1023039.221 835349.8363 1019140.404 837933.8454 1051607.649 769309.1043 775637.8688 1019758.875 982978.7369 897376.3441 1140938.39 866040.0891 774934.3019 752662.3793 696150.6676 747696.5323 896867.9962 885319.2108 901663.3743 1105474.172 734567.9195 1116090.523 849065.4963 756332.6066 767247.9038 716235.9712 904778.8127 1145292.996 837544.798 991149.8453 849302.4287 5520190.04 3798748.872 3412997.081 2412804.052 5241454.73 3997059.573 624421.2175 710003.9789 1147576.114 1110480.719 957707.4964 835023.6059 1162290.107 960826.1442 963875.5992 999961.0078 998034.3119 1085139.698 761095.4432 965666.5854 2200656.867 2009489.258 858404.6723 835846.6567 950791.652 845090.9742 920167.8911 901171.9693 854602.8884 898627.5074 718186.32 1041140.692 761324.0472 777879.4876 729978.1576 901089.3966 806723.3485 801974.2724 784665.3564 773006.9348 756782.5497 866208.9375 821646.8315 784786.5394 802171.1471 1376128.503 956723.8875 942730.494 5817199.632 4698861.612 2478794.534 3088256.307 4563670.926 4328156.209 480952.4386 565617.2219 751907.7148 1197293.839 900310.5455 811996.4519 858572.8781 827913.6667 809005.1658 1248402.339 797065.5372 742326.3739 809844.7476 717482.8981 853141.3579 1093656.274 933846.7107 971143.5744 722969.3763 1072219.704 724368.3522 886678.0139 1052813.146 912970.5166 973267.3091 989008.8545 884167.6103 1372844.947 1231725.035 743697.3801 584299.5117 1052801.369 753048.0936 1111668.763 1036144.675 1053648.802 920217.614 1356184.327 1029536.464 1016010.414 763981.7942 785386.4686 4875018.38 5228966.637 3549946.805 2679736.895 3835258.66 3422948.373 630721.4853 725156.0834 679621.9483 919385.3946 1134590.666 954192.6968 851470.8919 797136.8208 681004.537 847702.9357 1098910.634 911142.6855 780710.5416 754819.1566 1113654.323 1535441.199 853940.3744 1056429.333 976848.9506 1115080.548 1010086.199 613372.5233 657714.4053 627080.1324 570492.1777 741944.0864 681454.6821 646733.2175 859560.8731 1804327.717 657508.5673 659772.4989 768337.8655 663932.8966 654647.5044 1142517.872 1254866.697 640457.0227 782465.1891 4900337.707 4686447.272 3436057.415 5017146.644 297.2783_297.3 C16535;C16794 Nonadecanoic acid;Nonadecylic acid;Tuberculostearic acid M-H;M-H Multiple InChIKey=ISYWECDDZWTKFF-UHFFFAOYSA-N;InChIKey=BEOUGZFCUMNGOU-UHFFFAOYSA-N 297.2783 297.3 3;3 297.3354_205 0 0 767666.5406 842831.3925 0 0 0 0 117374.979 0 0 65035.90152 77513.89208 0 283535.0166 0 425218.0059 0 0 480848.6275 113448.4012 0 0 0 0 0 391260.0272 0 0 408860.4356 158233.6561 0 0 0 0 543527.4693 0 0 0 0 0 0 0 0 0 0 1112417.235 1052981.075 840382.2702 775887.8329 749931.2677 663912.027 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 857886.8686 612922.7475 655768.7738 554247.6838 637905.6947 606572.9047 0 0 0 0 0 0 51140.53005 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 291629.6236 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 702099.243 582517.7191 366015.1049 724265.9114 574895.8214 611734.0801 0 0 0 0 0 0 0 0 243905.0922 229383.7502 255193.6413 0 0 0 0 236052.3917 336163.8068 0 0 0 0 0 0 0 0 0 0 0 0 242827.4946 0 0 0 0 0 0 0 0 0 654435.7682 683836.9156 440368.2753 157569.3993 297.3354_205 - - - - - 297.3354 205 4 297.8921_26.9 7057461.658 2697045.114 4208525.909 3884607.278 7104826.837 6451866.862 7666895.858 6250939.936 6338113.535 6871051.541 6342761.282 5458051.227 5079633.615 6585153.895 6991811.51 5417757.922 4810316.473 6084964.156 6323292.508 6217200.554 6182969.372 7539603.911 6574478.595 7312647.075 7423602.615 7239089.654 6366661.364 5629242.007 6713404.19 6882625.668 6878755 7720702.832 6059267.924 7063233.991 9902700.792 6936474.126 9611438.141 7697700.675 7368950.924 7232329.813 8042576.106 7131359.671 6438968.844 6330918.71 7173747.633 7155528.799 3797120.143 4370478.612 2869580.828 2151546.791 3074263.852 3171996.241 6618619.675 6300101.523 8297649.485 6832826.933 7468856.68 7232254.142 6809921.267 6632268.347 7616801.788 8093089.291 8324475.625 8298008.351 7362322.208 7116220.66 7328547.949 6569042.857 6017282.327 7607690.769 7740405.769 8163724.744 6384582.591 6912428.126 7361041.041 6453980.219 7683825.703 6235753.668 6784877.665 6807500.399 7003618.069 7204219.996 6281396.142 7295226.519 7080592.09 5376668.465 6660036.899 6967217.679 7350703.985 7196571.483 6905782.355 6009485.76 6774078.765 6859425.964 3090449.547 3050746.902 1716551.343 2252050.537 4420551.734 4443801.861 7079272.912 6537835.1 7100118.408 6974820.472 7797213.257 8282115.133 7883675.071 8451866.298 8437556.977 5547675.475 6294321.109 5800486.934 6957531.197 5730348.069 6253030.574 6721901.574 7273645.714 6893876.834 6820066.432 7375762.523 7278742.953 7262692.542 7087684.711 6807307.58 3916197.927 5670116.02 7873342.907 8944253.031 6779073.64 4755388.475 6584756.606 6125107.457 5747584.412 6929121.762 6627683.311 7842368.468 7187260.148 7048679.711 7830933.551 7667952.028 6852952.098 6884608.984 4125288.7 3751613.632 2335513.178 1869505.636 4231475.664 4009388.952 6883377.486 7012316.684 6805298.903 7240472.761 6861778.051 7765243.791 7440342.673 7322599.305 7055463.215 6425725.925 5424380.336 6687708.984 9139710.362 7808056.857 6984617.354 6391958.42 6277128.997 6731953.448 6498388.195 6431344.459 8805615.785 7147304.628 4755174.534 6592645.141 6366040.208 7238951.752 7159829.557 6501255.749 5737124.882 6391207.432 7866898.01 6967349.384 7186697.011 6712596.272 7527278.873 7167615.409 8293776.502 6748981.53 6643622.33 3667167.922 3621265.653 1494085.695 7469199.017 297.8921_26.9 - - - - - 297.8921 26.9 4 298.0448_218.8 0 0 0 0 519560.0062 239168.0067 942110.8192 0 0 374120.8741 0 1711752.844 0 0 629217.3541 0 1208755.725 0 0 352237.7666 0 294126.7889 264011.1847 674651.3381 608058.1134 648492.8807 385939.6217 284997.9099 0 402738.3374 376354.0701 340504.0737 258336.3428 365547.1963 0 310907.2186 451743.0531 279927.8343 257650.9731 363200.3133 324053.7572 456351.6441 346288.7527 412393.9057 0 0 787450.7758 1088646.038 2798455.17 0 0 0 0 0 79377.67354 41064.3933 0 44807.74333 0 524012.1672 0 75935.86241 121908.6504 972121.7042 123826.3258 175167.3457 576317.9716 428442.5275 235410.0596 582162.2991 510236.877 399058.9264 816244.985 1016521.033 284059.9672 1023870.956 519236.1689 319147.271 528296.6781 306195.091 919734.7432 665660.938 285837.7174 1152394.389 194681.3199 513973.5805 269033.0457 975982.2416 734781.5587 824309.5763 515818.4948 445456.3874 395389.0371 435234.8485 1794167.457 2002636.478 4014353.921 0 0 0 0 0 729483.7352 984447.0441 954324.1207 1127870.723 667349.002 2093215.039 647636.5751 889844.9866 103081.0276 0 509416.67 0 0 950510.4767 235548.2809 0 75359.50591 189473.505 0 0 961702.2763 1203889.558 304759.9503 197036.913 747437.0015 1075342.58 1697745.408 322982.4959 757495.1744 884956.1907 1606679.853 1209670.71 1693137.193 398235.7519 626842.6084 394264.373 1609112.703 1339676.613 0 0 0 707553.1935 2290767.797 0 0 0 0 0 0 0 166674.1756 0 0 0 0 0 413780.7197 0 0 0 0 150519.6177 0 429533.1512 0 271640.5951 299510.4145 120303.7724 0 223666.1809 0 2023345.517 657165.4328 1585219.736 224990.1209 0 2719655.683 526735.9019 0 0 239019.252 490099.345 129571.0068 0 0 768842.4891 1324662.528 1839587.031 420796.6683 298.0448_218.8 C11030;C18757 Quinalphos;Phoxim M_[-0];M_[-0] Multiple NA;NA 298.0448 218.8 2;2 298.0683_23.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2823803.408 0 857853.6799 0 0 0 0 1134366.218 0 0 680557.5528 0 0 1520593.974 3305572.972 0 1275919.042 1546732.382 2291583.932 984120.4789 0 0 0 616399.9868 0 0 0 0 0 0 0 0 0 0 0 0 0 1768283.766 1838935.515 2584114.74 1444865.979 0 0 0 0 2128087.472 1329853.663 2493559.056 0 428109.5121 0 2232033.275 2397718.447 1833617.998 437092.5096 2022839.267 1427433.764 463970.1626 0 2237861.939 1960351.558 1619828.017 3117499.863 2323505.691 2436565.946 1538139.811 1778679.613 1436411.33 2214384.325 2807909.287 1299954.216 1041145.678 0 0 0 0 0 0 1028195.783 1598923.206 1059568.61 895086.7432 1339756.848 3742467.732 1983031.56 4665582.962 1152678.091 522684.7755 0 1678649.978 2122202.065 1927864.084 1737057.229 1416650.759 2497997.765 2653025.462 2284913.747 1925208.165 940768.7176 1735126.281 772633.484 1731107.476 1486323.969 647343.7682 1204429.235 345329.3246 1836982.937 1648388.492 1714350.938 718381.2761 1460871.361 1506799.616 1424945.308 1907588.492 2336047.008 1045057.869 2476411.675 689950.9671 1131262.779 1092679.779 0 0 0 0 0 0 2363183.212 1123916.365 1800826.625 1390488.647 702999.7869 2025398.722 1061913.785 3628378.784 2623746.088 1286745.83 1824544.897 1767037.367 2131592.512 1286991.486 1328162.025 1233326.457 1712652.344 3035370.632 1028682.389 682777.4179 737567.5497 1355306.522 3490957.925 535644.4526 315708.9936 961871.2119 1272722.022 2088209.286 1045902.846 1340108.926 1646366.87 1548428.449 878995.9453 3230037.956 939542.4578 517260.4807 2499657.851 2145426.942 2473767.537 0 0 0 0 298.0683_23.7 C03492 D-4-Phosphopantothenate;(R)-4-Phosphopantothenate M-H Unique InChIKey=XHFVGHPGDLDEQO-UHFFFAOYSA-N 298.0683 23.7 3 298.0757_57.9 908080.3944 45143.8968 1116155.175 1097353.211 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 1107025.517 1146966.735 29918.9994 267964.8383 1289264.022 1304855.122 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 0 0 0 0 0 1231881.26 1135506.326 253288.7864 189200.7794 878425.5156 882426.6779 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 803462.0902 761845.5582 197656.7172 0 976165.4673 1023002.233 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 1070395.982 995353.9966 0 1132014.636 298.0757_57.9 C14525 Mefenacet;2-(13-Benzothiazol-2-yloxy)-N-methylacetanilide M_[-0] Unique NA 298.0757 57.9 2 298.1546_143.2 0 250623.9806 104514.7222 228618.6906 558542.5506 383927.7462 828826.4038 1021036.748 261295.8803 116462.5814 451845.6596 562681.5976 613996.1137 313443.6762 351953.6363 344917.9682 245800.4004 251365.09 514005.1759 279341.0312 129837.3945 239298.2711 3082548.175 2214137.747 0 351879.4504 904817.838 263035.5015 240382.5838 252348.9894 153314.9744 125858.7089 277713.8128 177568.1337 257951.896 294002.4821 350625.4094 262346.4721 102758.0533 179074.3317 215316.7519 517406.8603 139172.8245 216662.9632 730816.0038 309485.9724 100409.2087 81398.14283 0 145665.1055 182603.6789 111345.194 425562.9105 331671.33 250543.2314 661542.195 139325.2057 120781.5153 124758.8772 627460.3755 436435.3117 253370.5739 371113.7209 655128.7668 0 124654.887 710058.6922 3310622.773 252147.9014 113341.6655 225697.2807 125030.9323 390462.1973 236326.3378 586484.7421 161350.4665 331267.9741 1643039.354 205533.3391 1076236.136 365841.3836 333151.0017 166574.135 372684.0777 114458.5971 605820.2636 1012867.95 201683.9517 78357.54729 129930.7256 185673.3151 846348.1557 194778.9335 251135.6603 0 0 144330.7399 1779798.075 397506.7493 298143.2898 105302.7745 70607.17274 1170396.997 159522.992 283630.2993 571991.8242 150876.9063 249893.5894 172299.8068 287321.7275 0 296913.7058 168062.0243 185559.1264 201449.6638 389996.5759 274299.4546 321987.1249 244535.5703 444688.5926 269359.3258 210913.1781 64845.79194 0 215595.9967 285891.8009 1000512.538 1180565.533 1502137.678 74672.14059 275767.6145 268796.1488 170897.4082 410602.0478 71118.73472 338675.9743 411685.5804 235419.9793 326558.3021 493937.3299 298715.6427 0 225487.7243 165078.6774 2239652.534 264675.2915 171426.9913 112161.9457 125446.0377 116639.3741 2546885.962 478590.2753 160553.1609 348617.8908 190282.4445 0 145339.7982 963820.6666 544627.3013 981682.61 0 0 699400.8046 2229681.532 409205.9529 795797.0411 336291.7464 140205.1609 161648.4738 0 811680.8822 0 0 196030.4485 286725.8141 110960.265 217477.2646 185593.9789 0 0 0 181543.9328 169848.6708 294245.4479 60182.46101 157483.5673 0 144270.5996 0 175121.5226 0 298.1546_143.2 C09281;C10259;C15453 Ostruthin;Glepidotin C;Doisynoestrol;cis-1-Ethyl-1234-tetrahydro-7-methoxy-2-methyl-2-phenanthrenecarboxylic acid M_[-0];M_[-0];M_[-0] Multiple NA;NA;NA 298.1546 143.2 2;2;2 298.1826_135.6 236299.3099 466339.9331 330242.4143 227097.1513 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308338.9569 320327.6847 531442.2918 339883.0007 224318.1521 269202.0886 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 451137.4348 364614.1411 337193.5029 346585.3003 299701.617 346381.3938 371977.1591 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281627.4279 284988.3604 296255.827 341623.7772 349781.9913 301459.9883 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378957.3696 288844.5862 456217.0171 254594.7515 298.1826_135.6 C11795 Ethylketocyclazocine;EKC M-H Unique NA 298.1826 135.6 3 298.2363_173.2 0 95193.28415 63877.23414 148804.0195 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 722370.3988 33103.114 83878.62077 213305.618 95641.33395 0 74088.65009 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245134.2884 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176795.6945 237883.4225 93386.03265 139300.6659 155168.7279 121871.8492 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 91113.43665 0 106744.8224 249213.5246 156097.8328 194527.0319 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186798.3152 0 0 0 0 0 126851.2458 163208.4262 199243.4862 0 298.2363_173.2 - - - - - 298.2363 173.2 4 298.2451_207.2 9111689.308 5768999.978 18576516.91 16991015.62 1641458.479 1981260.538 2164222.144 1707165.074 2107486.886 2091730.345 1800115.578 1810356.203 2146770.746 2197676.958 1854580.854 1756132.853 2021189.351 1639210.216 1814464.824 2010845.084 3250016.433 1812873.884 1973546.943 2136766.274 1705566.987 1904562.524 2213580.029 2311105.687 1650097.992 11488129.14 2433615.444 1926947.291 2185334.6 2120413.99 2610338.104 12579723.6 2359228.373 1980744.246 1714996.059 1879788.185 1668231.183 1629505.403 1977603.88 2912780.441 1851083.372 2125212.101 20734429.79 18188201.24 12455893.98 6102301.098 20506711.33 18654021.07 1956427.231 1894873.422 2191989.178 2302785.201 2214328.478 1959404.457 2491214.372 1998759.832 2033148.012 3545033.844 4920280.509 2602857.082 2708412.498 2266106.892 2990693.834 2278757.577 2736987.39 2721237.335 3068980.2 2528895.986 2617242.452 2345926.153 2437179.411 2694718.387 2946275.272 2027098.46 2418248.259 2936051.422 2984352.146 2601316.462 2453802.01 3018802.736 2710940.971 2398948.892 3057697.767 2687254.222 2791719.85 3094087.804 3073279.02 2687708.622 2345751.406 2580849.444 18508107.57 24775918.67 5773593.698 6725552.394 18472460.28 22187197.48 1039461.921 1141402.996 2114756.558 2245889.36 2082918.794 2393401.671 3178411.645 2349451.183 2460846.169 2441848.002 2081377.44 2178215.803 2060332.804 2343257.021 2398323.691 3770987.832 2398169.008 2401448.377 2585020.977 2691018.942 2463323.834 2447729.603 2577513.151 3788578.34 3087725.921 2315690.149 2100736.991 3230963.69 3825496.457 3288007.472 2218402.339 2846701.159 2609663.474 2940743.822 2408751.328 2613834.438 2725300.149 4108693.081 3073008.684 3069536.303 2383956.886 2606704.878 19021166.29 21627791.89 7542926.237 6582396.27 16959089.4 18292678.11 1321497.933 1017348.686 1311808.695 1125579.804 3727332.949 1740579.001 1718321.799 1675997.643 8848541.152 8038867.271 7687755.832 1950511.569 1629226.234 1791232.031 2811703.124 5550183.938 3132880.624 1684627.503 2125637.138 1596530.882 1820123.971 1578180.58 1400395.901 2464544.009 1282657.637 1304587.389 1431191.325 1902247.472 1554677.561 6093389.161 1680950.886 1838271.247 1618884.069 3120582.047 1501319.603 1903253.92 1858809.034 1428185.409 1642082.546 19836988.19 20545549.96 7682890.278 9429518.998 298.2451_207.2 - - - - - 298.2451 207.2 4 298.2816_298.3 723297.1463 533358.3841 615593.472 318603.9532 0 0 565070.7958 1669147.787 0 345462.9871 0 252784.2989 276255.7656 0 1623628.358 654176.9348 1053590.607 774124.0151 156218.0784 861655.9236 157081.8413 0 884218.4096 193961.5862 184999.2116 371847.5766 1191003.921 606463.586 656148.3626 0 0 1845735.307 582485.3032 231214.8919 1487620.906 517303.3227 749895.8353 257818.2054 0 708709.6082 1468003.573 0 0 137957.1075 108165.4248 619761.389 717554.1425 811654.1085 397994.4301 390951.7183 495545.9593 614859.7858 185580.3696 0 290812.0282 258689.2521 510711.7372 732653.3329 187421.2009 694408.7366 0 583959.3157 783657.1868 0 0 179959.7285 355760.4292 720712.2738 843872.7237 1497598.71 0 943766.9697 669994.1059 490710.9547 1481721.021 992973.7667 0 881937.1535 0 1024801.948 0 237351.8893 989589.1559 0 2792924.235 0 0 412829.7341 400584.8649 0 337599.7101 540865.584 0 273665.0334 600433.2588 632752.0216 376038.9108 274631.5817 547814.6563 545037.4044 677361.4688 0 0 0 0 0 0 0 0 1052707.069 0 1500915.185 0 756794.6011 770090.0871 686963.8903 0 0 0 0 2264624.145 1418301.014 0 0 942163.5295 116101.0504 0 0 0 0 0 0 0 0 344309.495 0 0 0 0 0 0 0 549082.0813 555188.1468 349773.2602 231888.3802 604746.0964 531019.9026 0 0 0 0 729722.9443 0 0 0 0 0 0 0 0 0 0 922225.9878 0 0 0 680265.8653 664938.3904 0 0 0 0 0 0 0 0 223176.8999 0 0 0 0 0 0 0 0 0 794067.6509 709352.6294 438829.6638 715100.2585 298.2816_298.3 - - - - - 298.2816 298.3 4 298.7502_30.3 0 9181442.071 5557857.989 6522443.831 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 4585425.288 7664547.537 10973202.37 16777899.06 7695137.427 8188044.942 0 0 0 2099339.567 2874355.149 0 0 0 0 0 0 0 0 1539097.333 1582108.723 0 2136440.294 2482994.821 2087744.554 0 0 0 0 0 2665197.026 0 0 3289344.872 0 0 0 0 0 0 0 0 0 0 2227317.923 0 0 0 7408642.288 6060564.778 12353082.77 15168938.67 5975923.208 6149764.47 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1343322.242 0 0 0 0 0 530713.853 0 3176933.562 0 0 0 0 0 0 0 0 3280305.487 0 0 0 0 5882902.797 4972258.272 11582152.34 11422649.95 5441547.481 6835661.849 0 833646.3312 0 0 1484115.193 0 0 0 0 0 693463.591 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1891149.109 0 0 0 0 0 0 0 6457670.753 6858144.943 13199897.2 0 298.7502_30.3 - - - - - 298.7502 30.3 4 298.7962_25.9 0 2313228.665 1310034.901 2296341.082 0 0 1248848.021 0 0 0 0 0 0 0 1581405.834 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2373331 0 0 5394069.35 2491829.997 2924385.744 1717905.477 0 2507395.303 0 0 2291004.279 2591573.605 4059682.09 2655895.063 2465215.994 2128924.155 0 0 0 0 2627638.502 0 0 0 0 0 1850715.675 0 0 0 2865565.488 2618297.116 0 2084447.057 1871442.81 0 0 0 0 0 0 0 0 0 0 2267295.992 0 0 0 2896608.617 0 0 2298931.537 0 0 0 0 0 1673891.822 1065584.7 2726225.15 0 2396818.966 2666091.845 0 0 0 0 0 0 0 5206397.287 0 0 0 0 3155049.104 0 0 2244710.978 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2493822.484 0 0 0 2074474.909 2826690.343 1938903.257 2908503.734 2137000.058 3457962.856 0 0 3085970.125 0 5304875.681 0 0 946423.7492 0 0 0 0 0 3090553.04 0 0 0 0 939673.7304 1420977.597 0 0 0 0 0 0 1752657.676 4325204.974 0 0 0 1738518.406 0 0 0 0 4382163.06 0 0 2299855.148 2086722.129 2028840.939 0 298.7962_25.9 - - - - - 298.7962 25.9 4 298.8069_35.9 520511.2208 0 0 0 656688.3114 0 1446368.112 645815.2236 1265903.918 0 1254287.579 0 770234.2922 537159.9954 852666.7441 745686.715 464676.5899 525498.3523 1028194.454 0 908013.7101 620296.1634 0 418615.1296 1063890.579 989098.7796 683914.6259 744988.5551 0 2065963.585 326669.5807 0 861410.0914 442166.6482 0 1174668.282 0 1137952.591 2645131.815 851781.5961 598498.6996 754497.3781 1100028.851 950376.2262 910540.2926 980353.7226 0 0 0 0 0 0 0 0 684217.3049 0 1599972.947 0 0 0 0 0 610950.7675 730048.6092 0 0 0 2164013.684 657948.7957 351999.2632 923532.8875 0 0 0 545828.5342 495626.9689 696126.0983 0 0 0 0 0 617221.8498 0 0 1407058.349 0 0 0 0 0 816919.1809 0 0 0 0 0 0 0 0 0 0 0 618982.8173 612595.6212 0 0 0 1093339.56 757973.2404 723087.8205 0 800932.5421 998365.9183 0 0 0 568156.1741 1306430.031 0 678107.245 0 0 0 656051.9218 1540145.416 0 936386.0978 641851.28 791987.2844 0 0 451502.8517 0 799474.4614 0 0 0 0 0 618643.1652 0 0 0 0 0 0 0 0 0 0 0 548693.393 0 0 851950.5016 0 0 802763.5322 764549.0877 0 572144.2356 0 218375.5153 0 314953.9223 1263058.477 0 0 0 788010.8061 0 0 827783.8933 2402005.163 0 724011.1236 0 0 608409.1873 0 0 0 1051842.854 1384480.683 1108347.049 403895.456 0 0 0 899043.7034 298.8069_35.9 - - - - - 298.8069 35.9 4 298.8369_86 1325597.033 0 0 0 0 2126669.31 2161454.402 2146775.412 2036864.245 2558105.152 0 2123904.894 0 0 0 0 0 1540710.8 0 2316276.064 1755206.543 2696719.628 0 2176895.264 1934936.201 2052490.737 2190556.029 1770854.269 2316552.968 2288183.415 2254066.18 2445310.726 2119074.059 2559029.878 2503220.807 1771180.32 2133379.906 1583242.525 1267592.253 1632687.257 580902.7049 1379907.021 2069150.353 2025330.178 1371833.139 1417006.325 0 0 0 0 381552.5887 463048.9851 2248968.884 1597446.072 2547803.839 1747354.917 2529869.456 0 2663300.188 1411862.969 1791293.856 1744068.645 2567723.472 1812902.03 0 0 0 0 0 0 0 1254341.002 0 1052875.901 2326333.239 2486313.541 2470293.527 0 0 0 0 0 0 0 0 0 167721.0345 0 0 0 0 0 0 0 0 310929.2117 0 0 0 481720.4801 374947.4585 0 0 0 0 1475207.066 379871.5707 0 0 0 0 2367938.139 0 0 0 0 1385356.963 0 0 1175807.868 0 2152706.032 0 0 0 0 0 0 0 0 0 1540504.193 0 0 0 1120803.348 0 0 1520877.36 1505193.781 2061654.519 0 0 0 0 0 0 0 0 0 0 0 0 0 1760372.043 0 337327.2814 1475569.719 0 2656743.082 332968.6106 0 0 0 1331790.633 0 0 1493804.313 0 336134.6222 0 0 2078367.045 2018566.137 2083547.245 2196685.52 0 2062338.21 0 1258702.726 982544.0784 2194379.272 1392031.932 1568289.06 0 1215047.557 0 0 0 0 0 298.8369_86 - - - - - 298.8369 86 4 298.8389_190.8 93266.19483 0 0 129187.4445 178925.4786 235799.6053 207178.7657 324231.577 431994.7571 732032.4542 713511.4541 653322.7558 575305.6035 705439.1839 522459.7602 812046.9067 623797.4869 527147.362 711765.6371 612252.9275 651498.8765 940438.5391 541457.5542 490328.6244 869962.925 863935.7482 581577.4358 507349.8286 760595.7143 146866.943 547248.9512 761513.7987 781493.1739 770928.3749 710183.91 253861.5631 647796.7248 608542.1275 396189.918 440833.0839 460311.3133 640589.9665 723865.7355 618656.5325 511638.9262 494782.7224 0 0 0 0 0 0 105776.4927 123838.1773 279606.6611 291491.2106 336208.6913 343998.3975 392725.9394 479382.2328 434149.5634 423554.1819 561031.5905 328183.7829 467768.7812 332590.7478 519014.8329 577866.3263 625715.9622 702577.5188 512683.5173 644764.6074 440131.4944 440048.4215 653667.4217 808462.2776 724114.9317 642743.851 758223.3563 789732.9332 794074.2603 826614.2143 756887.0112 845476.5437 627633.4757 846629.3081 609446.6689 706598.1778 562636.9824 844764.0998 519137.562 528643.082 693395.7437 661869.4155 0 0 0 0 0 0 0 0 289217.9346 252453.5328 313375.674 354567.3462 300338.3571 407374.0087 546668.1681 565395.2984 695848.6129 426171.1394 952916.3805 734743.9682 407737.7063 565265.4426 339371.177 574367.5209 590272.317 514729.7344 359684.4753 328980.1788 598093.084 586863.0957 673523.5646 807607.7682 578950.5167 671485.9448 938122.9671 718796.0559 732948.3063 529437.9299 581634.3718 380898.1408 930380.3165 578781.6027 590791.7401 583627.8608 842504.4788 543335.0341 470164.3484 605274.7171 0 0 0 0 0 0 0 326778.3505 319979.8534 409603.3962 362241.8427 450839.1659 316885.7047 599998.3793 444580.6097 533177.103 578231.4605 577962.5966 778867.0637 1108817.948 881568.1288 641980.4402 598312.7238 569445.2509 563408.5352 494994.2674 459094.8394 624327.2511 510766.515 585212.5196 406811.3045 509770.1692 710859.4112 693442.4462 581551.3223 485006.4681 846180.4275 488423.1429 584622.7891 523435.2092 561502.6989 565645.1959 702534.5854 473693.1582 547593.6897 0 0 0 0 298.8389_190.8 - - - - - 298.8389 190.8 4 298.8451_36 1287690.866 0 0 0 1002635.048 931763.2565 0 0 1613598.095 0 0 0 711207.3611 0 285156.296 0 428073.7979 0 447487.4729 0 1775607.843 0 0 0 1249479.343 1137487.598 313602.7338 406922.5277 0 0 0 0 572266.1435 0 0 1783813.676 0 0 0 1144985.201 0 832706.8129 0 1288178.151 774219.134 780532.8276 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 757704.3249 0 0 0 0 0 552883.16 0 0 0 0 0 299578.9437 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1357114.358 1062896.613 0 0 0 0 0 0 0 0 0 0 500581.9727 363063.4648 0 0 0 0 1030890.552 1369918.049 0 1341728.51 640878.348 0 0 0 0 0 0 0 0 0 0 0 2122105.136 0 925380.8571 1896275.146 965192.5988 0 0 0 0 472446.3892 0 0 0 0 0 448558.0372 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1050942.681 0 989113.0217 0 1191866.875 0 725980.5174 0 0 0 0 679001.8071 0 0 419868.1964 0 0 1006605.363 0 0 0 0 0 0 1712552.885 0 478826.3451 458856.4143 0 0 0 1822553.186 298.8451_36 C18241 Tetrachloro-ciscis-muconate M+Na-2H Unique NA 298.8451 36 4 298.8782_47.3 0 0 0 0 0 0 0 0 0 0 0 0 0 306418.0899 396873.3588 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 370476.3247 0 0 0 0 423105.0274 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 481538.2998 0 0 0 0 281883.9497 0 0 0 0 0 0 0 0 0 0 561845.4036 0 0 0 538757.249 0 0 461894.6148 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 659576.7607 0 0 0 0 0 385778.1168 0 305894.9324 0 594279.275 324968.302 0 0 0 482639.164 0 0 0 0 0 438092.1603 930686.8908 597943.0688 0 365295.5486 1241210.01 0 450543.464 0 400776.0615 0 501439.7011 0 0 0 650100.9445 0 722085.6684 612994.1965 0 0 0 0 0 0 149726.9173 0 884657.5648 0 0 0 417831.2914 0 389423.1029 474610.7183 205633.254 417492.4548 681719.7298 331635.356 843869.9337 479798.2144 268743.1556 435012.3487 622941.1856 0 0 557705.5077 483358.3803 390226.6734 0 592999.3755 728645.2758 645446.1117 621103.2014 0 0 632234.3385 0 695307.0994 440223.6529 1793237.912 332390.739 741662.7751 793556.021 0 0 0 0 298.8782_47.3 C19130 Tridiphane M-H2O-H Unique NA 298.8782 47.3 4 298.8859_32.4 163883260.3 66907959.32 96294329.19 95882529.61 170386496.4 166442097.5 201382462.4 178365227.9 166971787.2 158018894.6 138334160.5 142262364.7 122484413.8 179533742.2 168996586 122257153.1 120822994 151039502.6 154876712.6 175746322.4 174730501.1 164826265.5 166797888.7 209216420.9 172868682 153657191.9 177651462 127571196.1 166979074.1 189249790.5 152211756 170418252.3 142971689.7 168402303.1 182430247.1 172635677.1 145326310.1 169399809.4 164293732.5 149501792.1 181026938.9 150959717.5 141976479.5 156700365 156143967.1 160840813.3 103166898.3 102030670.2 72619456.69 57669557.99 83120020.88 85670056.17 157573464.6 156670016.3 188511081.2 163079197.5 178453884 174743605.8 169683298.1 162720189.6 176849679 185750568.3 170766743 186803533.4 179698747.9 164310527 162062820.4 152308385.4 150767652.1 178250802.4 169332460.9 181777240.5 161890837 154517016.6 172645842.6 145538162.4 160668217.1 157135330.2 165685056.4 143376180.7 173111401.5 173320998.5 164014726.3 157435701.1 167518026.3 139250591.9 169275040.5 170296879 179390141.2 149504150.2 172848004.3 157978226.1 166977215.7 170035645.2 83476507.02 80555974.04 56381882.44 61601627.65 91472291.58 94391818.76 167697040.2 161106893.9 161633605 175396203.8 138064474.8 180331577 163683399.6 202249376.2 199398258.4 132519515.9 135857632 153516929.7 165144178.7 153972262.8 157422595.4 162971371.3 186359966.6 173761189.1 157883928.4 187466016 172033072.6 168857107.9 173695247.9 175780617.5 114787228.9 144986538.6 179287133 171336322.2 143164856.4 118096981.6 175505310.1 154417588.2 136774630.8 168190455.2 181389511.4 170780351.6 176786518.1 167482706.4 165616225.7 185850014.7 164512762.6 170256844.7 94015431.88 91200918.73 59624876.93 60888582.21 94203341.87 97714173.74 171872909 162566041.6 185329813.2 173521213 168291068.4 177533926.8 181560456.9 177470700.8 186787932.4 154493798.4 150243048.4 172166732.1 190030893.8 173098849.4 163817995 158914932.1 161118835.5 170735406.6 155521237.4 159418381.1 159312555 165364562.5 135853588 158574511.5 149206125.8 159764624.4 151824660.7 162201781.9 172833021.3 150523865 173672589.9 142597708.9 161330252.7 168354044.3 163521182.6 159421690.2 178624451.9 169893146.4 161991815.1 94997495.84 94072117.27 60938213.1 160827190.6 298.8859_32.4 - - - - - 298.8859 32.4 4 298.9023_198.6 455743.2439 0 0 0 247116.2078 0 463637.8788 978417.9299 1012580 918935.4114 963533.9117 1021423.838 1121301.771 843488.5563 1262371.786 987473.3992 578204.4499 926425.9886 1052482.347 1142335.664 880550.3119 992907.124 1062949.801 1084844.625 1275894.049 1269115.928 921908.5955 1072393.816 696876.2312 452488.9924 1232772.538 1256548.408 933834.5725 1328931.96 1315195.11 508349.7663 712194.2235 1377436.596 1113888.017 1093135.192 542865.6638 957753.377 612307.4257 1518505.133 1310888.98 1277194.494 0 145889.6305 148091.2641 0 177665.2509 0 306811.4441 381957.7982 408363.5574 718896.8533 462907.767 982054.7481 1041261.513 1145727.209 788208.2962 1197497.722 1112773.198 1490898.839 1530434.295 1373200.389 1267659.229 1198150.207 1329083.94 1310075.233 1277502.471 656977.2464 1198524.818 873756.646 1211027.002 1133736.834 1132019.001 1151145.307 1286488.06 881602.2821 1090352.534 1176370.648 1238299.265 917228.1968 1122446.364 1131411.405 1107823.916 1189322.049 1114493.244 964953.8665 932751.6055 1017763.172 821314.68 1178843.076 0 0 0 0 0 0 227720.1639 98732.96438 507339.2214 284780.0645 484425.8556 1045779.37 1008240.568 1063709.263 785830.4207 1173101.923 1272838.074 1118105.446 1271454.062 853195.7304 1140063.378 0 1252328.724 1265722.527 1170417.983 1208658.014 1061942.794 1057511.897 1173997.398 1173767.143 1128045.073 1162039.405 1120761.891 1157634.763 1192288.638 1204479.724 1205983.653 1172556.265 1210290.73 1242526.399 1309806.56 1210840.645 1168865.803 1171172.608 1227939.812 1302509.364 1330584.481 1310037.525 0 0 0 0 0 206937.1561 258361.6908 301806.2266 409303.2377 638222.8726 398226.1287 899550.9133 1036560.473 1217163.004 696340.9656 568481.2824 1225493.299 1146812.191 1323100.988 1503235.143 991938.7745 1159128.084 1321429.951 1313887.062 927145.0325 1106913.411 981116.6466 1324658.498 1262147.444 898395.3024 748651.2562 793109.342 1287602.15 963667.134 951254.106 800532.9356 1211392.538 1196747.818 833956.1056 1262325.627 863642.2843 1358794.097 1331234.583 1018353.909 1225033.725 0 272397.947 0 0 298.9023_198.6 - - - - - 298.9023 198.6 4 298.923_29.6 0 0 0 0 496745.5191 0 2357598.197 2501420.089 1161924.437 1367775.825 1659570.602 895116.4064 0 1948013.401 1284757.48 1574541.01 2263740.108 1786978.89 2011998.54 1679020.606 1791943.951 1026107.134 2001212.461 1610861.22 1008628.128 1150704.863 924252.5048 1218658.981 1784256.581 3017767.78 1711924.14 2460528.959 3659748.787 2312003.176 757767.8607 2249831.915 1432638.389 1160295.106 2219040.1 1159788.568 2377631.063 1279614.281 968095.809 1296703.619 1589299.347 0 0 0 0 0 0 0 0 0 1265060.078 2539900.067 2905297.063 2068035.765 1052928.762 0 2111563.208 0 2077758.983 1858067.799 2749661.591 2691421.054 1649233.939 848391.0182 1599467.981 1432240.077 1111847.14 1210440.313 0 1375119.758 2178311.405 933886.1209 1547929.087 0 2657921.733 897737.6938 0 2920290.406 1203592.616 1714769.854 0 2065091.742 0 1593843.8 1219696.813 0 2629421.493 694580.9121 0 0 0 0 0 0 0 0 1975235.987 1581754.017 1502401.321 0 2019791.535 719293.2419 836550.1759 1007355.103 1713581.675 0 863075.379 0 1026510.889 709931.7382 0 0 3485991.662 0 1487359.107 0 4232199.593 0 0 1555417.366 0 2567956.012 1714517.695 928009.1491 0 0 1363855.371 1001134.833 1412598.433 0 1004432.215 0 1988864.167 0 2381851.379 0 1065910.063 0 0 0 0 0 0 0 0 0 2307529.058 1145487.222 1483692.527 0 1782375.573 1479596.414 0 1514904.821 861760.052 1863050.192 0 0 0 0 1106905.428 661870.192 1738675.399 0 0 0 1393846.212 0 2994258.773 2032945.774 1701287.243 1046015.775 1613714.621 902057.5435 1777320.576 2048218.208 0 2543478.361 0 0 0 1004811.407 0 0 0 0 0 298.923_29.6 - - - - - 298.923 29.6 4 298.9304_28.8 2705440.262 13011599.28 2182210.331 2720590.453 0 0 0 0 0 0 0 548837.1851 0 0 2808896.952 0 2568891.662 2493713.696 0 0 0 0 0 0 0 235959.4241 0 0 0 0 0 0 3811414.603 0 0 0 0 0 0 0 0 0 0 2040447.248 0 0 2427012.597 2328879.592 11909744.45 10956726.41 1780345.599 1716787.924 0 0 0 0 2074154.483 0 0 0 0 0 0 0 0 0 1355130.46 0 0 0 0 0 0 0 3596646.856 0 0 0 1713267.302 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1601551.51 1445256.478 9836449.563 10975978.92 1783970.193 2011821.696 0 0 0 0 0 0 0 0 0 0 2084078.85 0 0 1761715.868 0 0 0 0 0 0 0 0 0 0 3008551.723 1958831.042 0 0 0 4189220.448 0 0 0 0 0 0 0 0 0 0 0 0 2044595.719 1281052.53 10868748.46 11743124.91 1881973.286 2087364.775 0 0 0 0 0 0 0 0 0 2781991.465 2537443.929 0 0 0 0 0 0 0 3593532.39 0 0 0 1613285.926 0 0 918626.005 1222487.147 0 0 0 0 0 0 0 0 0 0 0 0 2023260.158 2056228.11 10801642.15 2778359.922 298.9304_28.8 - - - - - 298.9304 28.8 4 298.9408_67.6 495520.9413 0 0 0 528543.9382 228562.0061 339723.9197 337473.0755 371601.2018 471556.2766 450670.2836 341807.5672 396860.1358 405027.7233 319172.1259 315143.676 365652.8057 344090.4525 345931.3638 365881.3661 292975.5504 429092.5895 278038.2447 420338.3572 337933.6917 420217.7659 278097.8607 338159.3393 298619.1669 1390102.85 238540.4055 282767.9109 324133.4595 258392.7307 1046295.384 365102.8626 300270.9381 377780.8769 363832.0901 291899.8407 398350.1477 337171.1117 961290.9168 413322.7958 653734.6445 409311.5316 0 0 0 0 0 0 318220.7333 0 406778.9408 266733.4128 411494.5814 658455.2396 476602.4209 511460.625 668368.5477 529237.8124 697350.4196 604315.5493 708150.4294 607262.672 556624.5984 516819.1039 504032.7684 630742.7597 427956.7797 412878.7805 513920.8353 430354.701 558229.4551 579912.9337 390751.951 209633.165 264399.0017 475436.0296 595006.4034 514864.1263 312684.7512 872869.3061 599918.2745 319280.0527 408128.5349 307371.8694 583747.5723 211126.8787 542505.7677 423227.7042 397353.7664 351002.6388 0 0 0 0 0 0 305095.2745 233658.0515 497248.055 365773.7911 0 512352.4063 508762.9681 457110.8909 522087.5774 311017.1975 0 193566.1015 910473.1501 292322.843 226882.7115 205785.225 391499.2282 470509.2558 0 488126.6659 460252.709 457362.9598 557156.8008 483862.4066 516318.8174 410928.0301 455639.1704 557351.7868 625824.9398 359448.6145 1226956.359 408033.1943 466723.9839 0 559388.119 564734.1267 515966.147 493939.5098 622572.6297 569249.8898 490782.4319 365197.8759 0 0 0 0 0 0 280750.4051 325558.5138 424962.331 359913.0374 280652.4804 354243.1476 463871.0846 0 234388.1678 252983.6328 318505.0112 381090.5969 1217525.029 281385.2106 437018.2763 735613.6316 426718.6424 500039.8949 584626.8744 265441.5079 272874.7733 433958.2507 0 488948.5811 409719.6913 610616.3862 545243.1128 428572.8786 570375.1744 532244.9466 415103.1147 455024.7314 659896.8775 528369.8561 901567.7674 0 440093.4047 517730.4089 588858.099 0 0 0 596471.3803 298.9408_67.6 C18340 Magnesium L-ascorbic acid-2-phosphate;VC-PMG;AP M+Na-2H Unique NA 298.9408 67.6 4 298.9412_192.7 338598.6048 0 0 0 324573.0788 257067.6977 392439.1702 440743.5282 537130.1385 524134.4191 596184.3868 386200.5143 158685.5199 571524.6153 354515.0499 539238.8131 531430.0708 502650.1063 481729.6373 376670.9968 591719.797 594167.3096 494448.6308 599868.344 518028.3258 486919.0311 477920.0054 354884.3399 473646.3443 419114.6895 460986.0794 588271.4795 415939.4726 549013.8794 533459.1112 255624.1317 236062.3984 641459.0204 610198.0703 538346.2818 626641.1403 478419.5619 271107.8454 534277.3253 390677.1882 366706.5728 115121.5108 0 0 0 0 338760.2647 315396.801 0 405452.5411 445135.0245 543532.9075 662164.6163 617969.0429 622721.3018 686481.3179 729611.3057 685158.472 368091.1892 365774.0378 373283.4319 463124.4266 488240.0461 606350.5406 587171.6265 483544.9561 446411.1945 420241.7488 513697.5937 519650.4004 477239.7282 499124.5787 438281.4451 399086.526 385640.7885 478295.1827 475709.9162 380910.4202 477938.4195 508374.369 474510.4539 508173.9159 451466.6659 321793.3907 398535.8226 480554.8033 458698.1754 379750.3972 409486.2081 0 0 0 0 0 0 304827.3095 289753.539 283479.0508 129978.1096 0 413893.4135 451950.4055 547811.8173 505323.9367 448446.8451 468876.4288 364523.4019 547719.0364 318787.2285 469214.382 286677.3476 582771.7062 508471.5165 508527.7619 506294.5306 511197.0153 493119.1629 540545.1023 594724.8178 532953.4139 525247.3116 470611.3834 582989.7173 508996.2333 462880.2832 510317.2794 517541.6902 501427.1392 427259.1502 605690.2695 526410.1976 441380.5946 468496.6521 610050.0101 523116.7162 535752.7048 447283.4785 0 0 0 0 0 0 357045.9617 442168.2637 299527.3141 481016.4662 380250.9359 426538.773 333054.1325 328571.8824 326191.8557 282551.5456 391349.7137 481446.5271 522945.6909 474109.5425 415710.1666 446213.5841 438306.1104 533846.4193 450226.087 426533.8122 454930.4271 546425.0341 220899.0468 561157.3879 534271.1379 594516.3032 710337.0193 452157.7361 520778.5959 445280.577 519461.3196 547650.3452 600241.418 483109.5312 406001.5504 535808.9778 471682.1976 528813.1417 504699.2011 0 0 0 211475.6751 298.9412_192.7 C18340 Magnesium L-ascorbic acid-2-phosphate;VC-PMG;AP M+Na-2H Unique NA 298.9412 192.7 4 298.9689_34.2 0 0 0 0 2115512.636 1509890.319 0 2718512.69 1018095.8 461528.0662 2356667.993 757797.7944 8354505.537 1231233.886 2269660.368 2910234.934 2110242.243 1471965.588 2112188.066 0 303163.761 1879933.486 332852.8018 296750.3039 1685309.753 1774894.372 628756.0715 2392487.24 1977251.102 256062.4744 2149491.255 0 4272084.291 2170591.799 370286.335 607467.5557 767854.8562 387010.357 857411.5963 254227.5945 1378024.278 1035631.205 0 2192637.662 2198439.206 1459021.982 0 0 0 0 0 0 0 0 0 1678017.5 2512727.578 970962.4724 2716896.293 1837874.684 0 772926.1241 1535019.154 842280.4441 0 962859.581 6579778.411 852136.797 696462.3148 483666.0263 718451.129 0 0 0 556188.4476 957537.4692 803699.5429 0 2632981.799 865371.5309 2160161.415 402352.2172 3644267.823 974945.238 0 4673281.444 1943232.113 837710.9302 1021786.401 1231377.281 2128143.276 421412.3775 0 0 0 0 0 0 0 0 0 0 422347.2372 711892.4683 3780570.374 1036767.894 1542349.821 362192.082 0 210765.8326 2421295.643 1273494.476 2466813.429 1749294.607 4688866.259 441147.9737 2418530.537 1184094.527 1660804.97 0 0 0 1241227.925 2463801.225 2959548.663 1166137.413 219157.9688 280201.3896 2079424.121 3760020.663 1562783.423 4308242.101 4541410.842 3542915.293 0 1763882.741 1345854.053 987880.2108 89136.81054 580339.1206 0 0 0 0 0 0 0 0 0 0 2513180.209 0 242202.5044 0 1906141.968 1391188.875 3299581.73 1314544.29 1779129.666 523441.5819 2758623.099 1110879.434 5097396.421 825509.9986 304252.0215 805929.0705 3159574.721 0 0 4415221.29 2619397.829 591799.5042 1118562.278 504016.3345 2753659.478 1986749.183 1626882.816 1041250.86 2407630.162 52577.26912 528482.3013 452172.4301 577836.7968 235011.1671 1729084.615 0 0 2538706.102 0 0 5263316.116 298.9689_34.2 - - - - - 298.9689 34.2 4 298.9772_23.7 0 448361.0855 1347408.311 1153973.33 2171885.947 2113589.084 0 0 0 0 0 1389075.586 2654397.268 1846766.528 2963007.857 0 630185.6726 1410146.275 2476293.297 383353.0772 1547957.005 2242268.118 1529078.604 1644512.63 2941980.44 1399560.491 0 1319346.152 1450042.627 2132065.052 1986688.14 2378640.176 1225953.741 0 3183398.034 3689894.171 0 1064560.087 3689567.194 1812172.94 0 1595345.029 1110983.812 1010245.909 2215169.988 2794953.768 0 1206376.22 4975111.156 4437105.249 2252279.044 2383185.355 1024846.902 817081.0714 596197.181 2552208.349 1486479.736 0 0 0 0 2792935.922 0 0 1746055.98 1111331.93 2081587.433 956678.9632 1742634.272 1657014.346 0 1594636.084 1531883.577 1301052.772 0 1565930.357 3315645.41 0 0 0 3181786.375 1480049.437 0 2014313.709 2348459.752 0 2212334.05 0 2833700.752 1415199.884 1522171.07 2707236.57 2101212.694 2419680.876 2025430.977 2126712.778 620417.7007 513727.7068 1410837.785 1302082.573 2116880.347 1407517.685 0 928283.8207 0 1764386.413 0 1467221.933 1587178.94 0 0 4434376.674 1795702.778 1782041.255 2310441.349 2214532.064 0 2281576.841 0 4063470.721 2304356.657 1382998.063 1303813.635 2928279.489 2269981.505 3008190.658 1525669.644 0 2146896.622 0 0 707505.4189 1524336.147 1492957.515 1728975.457 0 1087170.053 1240392.422 1564609.014 1856164.901 1411240.073 2092143.489 1008703.447 1104298.248 0 0 0 402656.3084 2873483.421 2293706.851 2560066.196 1197986.865 2484730.711 1326277.97 2164851.765 2689402.132 0 3472938.302 432213.4827 0 0 938658.6916 4044823.946 1775227.706 1139880.157 2439589.012 2613056.381 1807936 2042015.397 2406065.154 1943158.301 2572045.003 1591653.957 1599229.64 0 2367768.019 2513139.358 1994517.14 1616418.821 2071275.486 0 0 2246761.199 0 1984853.325 1532928.795 2010291.554 2673220.811 552306.0747 0 1118317.167 298.9772_23.7 - - - - - 298.9772 23.7 4 298.9875_21.1 793608.7023 2299354.568 2419565.421 3035600.71 1254094.186 446262.2794 0 286950.6137 0 1081057.26 408947.0974 567799.7928 861938.9467 549728.2371 436138.6875 789053.8861 1581691.763 449235.3444 384066.682 362230.2255 483358.2183 107688.4626 118682.6258 1444824.994 362996.6163 2293905.816 0 588466.2591 241355.7226 0 0 0 400994.4927 554752.1056 87615.23308 3331333.137 307395.7564 199839.394 465075.101 0 0 261508.1677 777691.6505 417129.5073 2566939.058 384111.8109 0 830062.5948 2717504.682 3154739.96 3286672.467 2925254.429 446753.8924 0 283153.4611 654551.9889 387380.6805 264300.9461 0 937368.2946 802728.0796 0 0 0 332757.0649 259590.2979 1735182.297 445020.9236 0 218749.4268 0 0 184660.6476 256077.4152 0 352636.8918 425841.5703 0 0 0 0 557822.7993 0 0 319542.9926 0 0 0 795325.1246 0 547922.1301 580406.3359 303790.6288 297469.1874 1343420.571 835353.5648 3071420.916 2951961.932 607061.7104 555510.2083 1047081.421 662363.5071 365202.3861 116888.5427 0 0 0 0 562616.7611 1026193.108 1230237.814 861168.0077 1313847.206 983040.7871 133968.4854 493668.3627 1106961.006 191307.3378 0 1962808.3 18781.29664 0 285980.539 329767.6468 3387842.239 1226654.355 0 0 592732.101 2957899.399 283378.2112 583648.3281 537531.8491 0 141189.4302 0 382279.513 220382.7673 244066.2905 0 104159.3639 157352.6538 367951.6634 684483.557 4514399.375 4368096.28 526878.1548 1379145.952 0 0 405876.6861 0 528294.1105 318252.4019 347875.7003 295105.1684 0 739954.372 1849450.476 281490.9369 264800.6765 491924.6794 0 440442.0203 618499.5157 860525.8082 1022130.488 0 250253.905 354411.8215 3136995.179 362976.8799 328094.5823 1185539.821 1074122.142 462345.6817 699450.1426 767776.3538 462017.5967 624038.036 0 493046.8414 207830.1001 602817.4217 737495.4024 1220828.425 151366.48 682498.3409 1041051.17 4910168.016 728301.2363 298.9875_21.1 C19557 Treosulfan M+Na-2H Unique InChIKey=YCPOZVAOBBQLRI-UHFFFAOYSA-N 298.9875 21.1 4 298.9978_54.2 0 0 0 0 1151318.946 1840936.998 0 626058.2163 0 455483.0654 0 1067214.946 0 0 112269.1165 0 0 193504.5624 0 0 598819.8818 533094.6873 1766834.417 210808.8233 1914724.959 1770465.867 0 1122721.564 0 321740.8839 0 0 573788.8034 0 0 2384981.636 0 1795989.946 453214.9277 613739.6703 899529.4184 955252.9361 0 0 1506864.237 1671945.42 0 0 0 0 0 0 468318.5468 282687.6867 0 0 0 0 0 0 0 0 0 0 0 0 0 0 726350.8333 269771.778 0 568577.508 249506.436 0 0 0 353457.1038 109169.7998 1757363.548 0 742917.6075 661297.86 3147031.159 0 0 2192638.59 390165.0632 0 394624.4186 947366.0751 881514.9039 917284.8254 906129.9839 855074.0643 0 0 0 0 0 0 0 0 419451.2209 0 0 0 474631.9486 0 1351383.407 745323.9083 3131876.459 368219.5587 1135688.934 617241.5154 0 0 440901.0761 0 0 0 0 0 0 0 114425.248 0 0 0 0 183093.9218 0 0 816892.7074 0 0 0 310558.9293 0 0 0 1337804.164 1276970.814 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 485736.493 0 0 627743.1338 0 0 0 0 0 1438113.977 314970.9559 0 661633.4486 700214.4005 1798723.518 660948.5288 900907.7322 696954.6377 996431.1612 891235.8991 899430.8671 0 0 0 0 298.9978_54.2 - - - - - 298.9978 54.2 4 299.0246_191.8 0 0 394493.7116 0 617314.2774 0 253897.1301 0 0 0 133897.8676 312852.235 0 110890.6084 596057.5127 0 513535.0028 0 205659.8558 264350.8383 0 0 0 769037.9303 0 183214.7752 0 0 0 191696.5577 12707.00535 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 77816.36362 198668.9805 153510.162 0 0 0 0 259493.8569 182167.8617 339785.1065 375260.3156 0 847975.2799 450207.7746 0 0 0 0 0 0 749745.4964 0 0 203595.7565 0 0 140653.9418 219985.5398 162002.679 174184.4934 0 0 0 0 244173.2365 268401.5237 221609.7579 0 121615.1772 252987.9378 0 0 0 0 0 300812.4421 176224.9732 216766.1478 282714.998 194052.2103 194482.518 0 0 0 0 317846.7838 334862.7833 0 0 608449.1767 0 407696.0928 0 200406.5404 0 312587.3248 301139.7523 55076.02264 0 0 0 457721.7836 0 0 99684.70701 193767.6661 0 0 0 0 0 0 302251.3371 0 0 0 361558.323 0 0 0 390520.7953 566473.2852 0 0 0 265257.446 251990.2004 471427.5362 236877.8992 0 212006.5596 0 0 102465.3273 0 0 443784.9463 0 0 0 348980.2759 0 444840.0333 0 0 0 144320.6866 0 0 798863.6234 0 58906.26754 59698.1976 0 140769.7455 0 0 842919.7076 227654.4446 187665.7776 253239.4645 0 291134.5028 332579.5877 0 0 0 109756.3604 0 0 0 407011.1755 272443.8802 226789.8502 422463.2021 299.0246_191.8 - - - - - 299.0246 191.8 4 299.042_219.5 0 0 112493.2839 0 351386.7217 0 348990.7269 0 0 0 0 1328566.09 0 0 419431.7243 0 420267.2457 0 0 128932.2568 0 0 305154.2135 657512.5557 388986.4695 452704.3555 0 0 0 229763.3844 0 159476.3832 0 205019.1935 188509.7125 150724.5603 0 0 0 176837.2501 174374.4328 304973.7768 193473.1651 233608.001 0 0 688656.9628 799786.4453 2109980.248 0 57653.97311 60959.05459 98863.32438 0 0 696194.4978 0 0 187259.7924 0 0 0 0 620449.8938 130955.1045 131328.7149 385868.8469 0 163496.8988 359291.335 335774.9054 269957.4342 486374.8134 600749.7409 186429.0639 760266.4244 283948.3224 173688.9078 330873.1725 225553.6202 441719.0263 443551.5582 191472.0062 0 151794.5008 334682.9251 158292.7401 446966.9685 444725.1615 545444.1018 357291.2077 275096.6423 281128.9198 261005.5738 1337688.24 1134247.333 2461377.96 0 0 0 0 0 552076.6328 673830.3353 899141.2594 716555.2308 480243.8444 1276770.111 528912.9435 1145704.49 84695.88839 0 400339.8748 0 0 584071.6251 207348.1878 0 0 98480.33935 0 0 631750.9468 809047.6525 269806.8508 173954.8099 480784.5364 713917.8127 1081691.285 277120.8927 516712.2217 547616.8823 843975.3345 741346.9612 913362.0135 0 418157.999 281483.9237 980814.7278 750470.1271 0 0 93222.97225 298878.5271 1534882.165 0 0 0 0 0 0 250395.1753 0 0 0 0 519317.4085 746123.9027 111038.621 0 0 0 0 0 0 277859.0678 245489.0411 179569.8357 180191.3428 0 0 146071.8419 0 1186994.729 354857.3256 842504.5598 144634.2304 0 1721595.062 305646.2327 0 0 133557.8719 234607.2799 88389.11031 0 0 398395.4632 376331.4876 1212083.837 684704.5225 299.042_219.5 C11030;C18757 Quinalphos;Phoxim M_[+1];M_[+1] Multiple NA;NA 299.042 219.5 2;2 299.0663_31.1 26265100.46 17075427 19196045.09 19057905.93 31388042.89 30758819.05 57755657.41 18738808.74 205845680 128999875.3 19663022.14 16386549.04 17579560.79 20958506.88 19229675.7 140777185.5 20653900.03 47438279.3 22805667.58 19547701.18 52450817.43 169219377.3 100905768.4 21704741.72 29836905.59 30124681.59 144631357.7 52553560.89 19815307.48 20639588.19 219155072.8 23381351.76 116404285.9 21966121.31 122825804.2 148901442.1 186411067 151466723.1 178018044.5 21020647.23 296434747.3 23482905.52 22828622.7 27729489.09 31244499.22 31304130.69 19629708.99 19799114.58 16362633.77 14374969.87 30569921.78 31262138.01 18618450.29 18814641.43 11285672.07 9919854.228 11528670.74 161196751.7 11223290.95 10754278.3 89710442.25 134519418.7 212824097.3 150856967 13044127.57 155956612.1 10133020.01 148030551.5 120303874.7 11722000.54 107740862.1 13797375.49 19126030.11 20211988.43 80063592.99 150506598.3 124216815.2 11131438.52 11252492.17 165272042.3 11020800.73 11857490.34 12089560.57 166643759.7 11827870.88 9180657.929 236823270.3 177373988.2 147060720.5 183197927.6 14670818.34 12639387.45 21997615.28 23867573.39 30473884.07 29955197.89 14836864.88 5325615.104 9604409.593 10343528.32 10292975.53 10502614.04 120110708.8 3154894.508 170948712.6 183887435.5 214214924.4 115678881.6 5418762.458 88510035.53 2867774.072 3196394.589 123118014.6 3677077.957 108552103 119274045.5 4513212.338 14503599.15 218086554.4 4294486.364 10409540.18 10626278.15 196116057.4 47261301.13 1108304.145 85869892.75 95914546.31 101920765 182374750 2261861.178 123923568.3 107094644.4 131321376.2 131841345.3 5914372.072 163913722.9 4589822.524 130964487.3 78844439.94 149617721.9 12096888.11 11696662.88 10164939.97 10032223.43 4885175.362 10503541.62 9350064.826 9737224.991 17986483.7 16936004.35 12308609.65 11208441.38 104437058.2 15969196.06 23303545.9 207208629.2 12772289.18 116222785.3 24827670.12 153920655.7 15992246.32 119015260.1 12621441.54 100073997.2 115933121.2 14248145.76 78107475.89 17748418.45 16802217.04 144340011.1 24341143.15 185815277.9 152642157.1 11678890.55 15016998.63 14420317.95 17124836.55 243993272.7 253279431.9 72699738.97 149565679 125880261.7 119894193.2 139301141.5 153380303.1 19884675.55 18884841.77 9774609.455 9636801.834 11276963.52 12688990.66 299.0663_31.1 C05513 Urate-3-ribonucleoside;Uric acid ribonucleoside M-H Unique InChIKey=MFGPUMDDJCTHOI-UHFFFAOYNA-N 299.0663 31.1 2 299.0791_276.1 10945621.12 8260496.749 9177198.917 14251523.93 10485591.07 11508061.82 9534670.515 8127710.108 8507670.124 4118535.85 7410632.102 7309991.13 7578162.34 6774961.418 4510003.975 6721733.828 4505685.847 6051692.112 8483785.559 8052826.873 5069951.86 10070096.08 9600709.867 9168440.413 8972424.825 9547067.023 8926326.091 7477242.591 4848540.103 8338889.272 8132987.137 9378770.311 6610188.547 6680456.443 7736937.308 8886651.835 9111416.997 5172084.385 9101213.834 9530370.175 5419250.645 5674902.453 5461581.365 7079196.047 7033594.39 8648906.739 5761232.349 7769513.108 5462916.388 14669684.94 8845999.523 10965240.28 15428404.55 9633675.049 7795536.117 4519121.334 8519444.909 9048496.043 8637361.309 10714747.27 10285943.81 9974138.584 10297208.7 6924296.937 5428789.931 6575083.827 7523383.851 7623509.573 5687141.037 7352251.824 8169058.254 5474885.909 6183423.746 5000596.551 7573873.702 5234163.671 7632558.108 7755812.218 6555270.353 4669886.557 6097843.038 3132831.488 6950078.808 8555893.756 7201504.505 9510150.692 8388721.181 9015256.713 7004568.311 8531408.73 8313329.786 6050880.244 7339763.049 6943587.483 5229279.637 5095468.341 9626654.716 12720608.73 8135540.355 11365058.94 13707502.18 7205892.817 10529052.9 10989773.86 9754701.02 8865927.219 7306614.434 9569337.342 5904873.565 6531711.151 6087863.57 4513505.621 6413188.47 7563567.942 4577997.484 7992332.063 8192163.846 9867167.19 8131922.213 3507383.333 7687459.647 7508610.558 3478976.96 8700384.31 6042565.594 9481580.206 6937110.724 6736601.12 5943082.125 8364974.272 8091486.104 8223517.977 9493698.435 9640596.629 10081107.9 2662467.464 10070787.04 9930362.53 9801389.216 7252449.761 2696710.605 8062604.178 6045612.999 6807941.834 6489267.236 11014286.94 12978724.93 12255216.92 7398989.965 7375114.323 9364328.747 9544417.013 9532148.336 9801531.412 10671829.5 5378053.436 3977929.57 3483877.919 6764926.082 9628651.957 8563556.458 8318649.347 9516393.713 4678579.641 6893523.231 7464265.992 6801273.388 7391871.232 7615568.678 6263510.14 5299918.897 2671520.26 7738040.434 8662994.135 7013363.561 9654638.293 6980927.3 4316781.68 8589967.277 7222469.394 9378717.99 9595508.327 8804692.886 8388501.835 6984124.19 7526877.893 6240901.778 7481497.977 8445132.1 6742146.816 11209713.06 299.0791_276.1 C03993;C04812;C11351 4-(beta-D-Glucosyloxy)benzoate;4-Hydroxybenzoate-O-glucoside;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 M-H;M-H;M-H Multiple NA;NA;NA 299.0791 276.1 3;3;3 299.1476_140.3 0 0 0 0 217349.3729 536878.8004 352729.9847 160405.0346 107526.0195 251540.4103 181287.955 246870.3752 132676.807 165451.7276 228909.5884 226067.6733 171298.1462 230999.4172 147983.7771 243689.6063 412651.4723 274779.3248 392336.8427 320547.1746 104965.791 246061.1217 168926.0161 229048.6645 312212.2938 191522.4147 126421.9198 412050.6023 0 259480.3459 265848.338 170140.05 263542.2882 175608.4276 137268.3141 242969.9454 210423.8472 283063.9538 260754.3131 305719.9784 229043.4395 0 0 0 0 0 0 0 186563.8618 167529.5807 166822.7108 242648.6549 212739.7136 0 296808.7136 147279.5836 199069.6227 0 0 259685.8674 400718.2347 155996.9298 166984.5675 368866.6543 202655.3582 220029.1754 333114.3981 282095.148 306579.9191 315470.581 163745.6422 0 235170.3006 226394.2275 223869.6921 207414.7342 252927.6323 210323.8585 410264.7387 149099.3976 413006.8139 134167.039 201169.2842 287513.2308 302289.2831 0 256589.462 192143.2642 346026.7703 244170.8961 83486.72123 0 0 161825.9795 0 0 222410.5591 120454.3311 235653.822 203490.4912 275207.5279 312486.5704 240216.6514 206048.1645 132911.8809 0 329600.009 247195.3755 219581.0064 265521.8705 164754.6131 321507.4918 215023.4686 112917.9806 256393.2922 294663.5084 304603.5281 167987.9705 374817.1996 273554.9027 0 187733.8949 361286.3649 202579.0566 190237.9223 223611.2076 0 212048.6702 252613.2564 295844.6327 278061.1666 191252.0871 220744.2487 345848.5427 179385.3732 278851.624 295020.4185 142533.8564 0 0 0 0 0 0 0 94555.74832 463180.9075 115372.971 411402.7586 108718.0665 174605.0372 269362.2126 253256.2487 240399.3643 256187.7818 0 231908.5863 122061.5642 223744.0888 568943.4974 165146.9594 176543.2242 250048.0323 199480.178 199222.5225 355590.0865 190032.082 167128.5048 0 183690.2008 182747.8555 0 210921.8288 204342.5677 195783.0088 237302.8194 0 0 167336.2513 0 340340.8428 0 234918.7262 192190.9606 0 174587.725 0 299.1476_140.3 - - - - - 299.1476 140.3 4 299.1578_43.2 0 0 0 0 0 0 0 0 1044800.158 450753.9732 0 0 0 0 0 601024.8016 0 0 0 0 0 695988.411 143578.2428 0 0 0 633599.4993 0 0 0 1335126.787 0 250302.2554 0 377588.5292 672845.4071 1046285.125 512719.5282 1086595.614 0 2035360.237 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 715868.7177 0 0 455683.578 525930.4791 860030.4917 637299.1262 0 698318.4792 0 657920.7677 576133.7806 0 541228.5779 0 0 0 0 674256.5626 625304.5734 0 0 702848.326 0 0 0 761601.644 0 0 992382.2417 718818.9542 635699.6919 762193.3958 0 0 0 0 0 0 0 0 0 0 0 0 551099.0034 0 1296126.843 1420511.644 1781662.695 596789.0143 0 0 0 0 561484.7413 0 472734.1133 617422.5205 0 0 1983791.83 0 0 0 1534310.192 0 0 0 267607.6652 201452.7776 1392828.812 0 454535.0039 292929.0716 688858.271 709895.8748 0 1126681.785 0 548789.0858 0 825848.5881 0 0 0 0 0 0 0 0 0 0 0 0 350548.9611 0 0 1493662.567 0 585408.9979 0 1062442.233 0 307820.7455 0 227232.5614 444380.8941 0 307633.1303 0 0 623990.8843 0 1277509.047 860786.246 0 0 0 0 1957921.265 1954945.877 0 509161.3718 566586.9185 464165.7628 740945.0773 649395.157 0 0 0 0 0 0 299.1578_43.2 - - - - - 299.1578 43.2 4 299.1742_235.3 0 0 0 0 0 0 303185.7347 0 278091.274 211045.9146 217038.9858 182061.3374 288198.2568 177047.4452 231035.0851 171926.7552 202976.488 260698.8477 209365.1507 262371.2117 208872.7613 241399.2624 306460.2644 353074.8627 340329.5366 350584.1162 230174.5036 205317.6377 239204.5095 181576.5478 212062.6928 282618.7767 255814.9526 194846.2627 369011.7203 243449.6183 481760.4976 284198.7427 325677.4514 305518.6846 323595.0962 403073.7884 274610.1488 361819.4748 752105.8884 633419.2387 0 0 0 0 0 0 0 0 0 0 169294.9757 194049.3004 267692.8724 231281.604 264804.3653 272743.498 304392.1519 358967.2013 238531.4946 246894.5022 923283.2164 636661.8002 279062.1867 253123.3782 252732.8332 251068.3733 370981.9963 377735.5003 249205.2061 246063.7989 239186.389 294547.8716 253485.682 271301.6616 263153.6445 336656.0096 253954.5905 265722.5915 232048.1918 253541.9103 228879.5609 255452.9097 247691.6213 261537.0169 263843.141 333255.596 383244.603 394840.6116 0 0 0 0 0 0 0 0 0 0 0 83017.54969 135560.5484 146762.3979 172095.7513 223011.092 217941.2362 317625.541 237648.639 212611.0461 201377.9955 563739.2676 275149.7763 238395.5156 321769.4388 327472.0921 330748.859 305132.7455 256189.2501 271399.7925 260552.8557 227932.7425 277265.6017 498473.6902 258720.4404 234238.6174 344156.8871 266089.1032 236788.6583 274234.5436 421727.4033 330315.2935 448849.6205 496725.7778 325848.3342 457071.1137 373766.743 368058.2395 0 0 0 0 0 0 0 0 0 0 0 169410.9013 216865.5488 226870.7707 191715.596 169910.1094 326568.0797 239668.0284 265460.6333 273014.2144 351274.039 697968.3267 244985.4194 371888.1432 260185.934 321634.06 312229.937 190558.3669 232378.5665 194181.3251 224102.9268 340661.1722 210631.9944 215278.8414 223940.1292 521455.0256 277060.3894 199683.0018 223969.7288 215624.644 217033.4694 500947.366 674902.5817 262062.6602 255882.6128 0 0 0 0 299.1742_235.3 C09874 Lycocernuine M+Na-2H Unique NA 299.1742 235.3 4 299.1849_195.8 0 0 0 381012.1802 449942.4678 528081.8718 475261.6015 375746.8783 406090.7618 256521.6004 273424.7683 370627.1464 319377.1749 296513.8917 462609.1325 379027.626 149004.1344 308167.2438 408011.8227 252239.9291 420301.915 424874.4685 459869.8849 327274.3536 414589.8367 548975.8289 360123.3852 574094.9327 472938.1579 235215.4528 306008.9862 255872.9875 275761.117 338077.5143 353640.6112 1572883.224 422473.3359 393752.9204 434422.7322 326338.2139 229390.0672 339613.2274 292497.5503 248935.694 307632.7124 353817.4118 250141.1643 0 0 0 0 0 475567.3204 362749.227 453211.0468 445336.6135 541994.2703 235709.3104 350777.295 453597.7294 602246.9274 572171.8594 989893.1072 354372.5891 514147.1776 537662.3847 385342.4876 263798.5905 456047.8338 343787.2914 494357.6446 130917.9461 176756.739 340509.2182 327512.0758 313857.09 475123.8054 395173.3642 192880.4017 383428.7615 527823.7076 309115.1203 487252.1191 521149.4391 412848.5864 257234.6435 640886.9601 302776.2739 183325.1433 341603.1474 142180.0313 306347.7951 356242.8553 242397.3227 0 0 504895.5821 0 96948.65298 0 481238.3786 548059.6405 772217.6556 675331.8813 270611.1806 601503.6502 367941.3048 616263.7468 593799.5571 473408.0886 429406.8004 346693.0908 403212.1998 319127.8093 384846.3687 388525.8448 452442.6773 265479.2998 523893.3131 239532.5317 238034.5136 205291.3578 397681.9625 183796.4516 361552.0163 432615.6989 636576.1272 435631.5009 534676.6867 531384.5439 560361.9383 57136.95004 106296.3467 231066.6958 288541.0242 268156.0426 300459.7899 281629.843 81681.8682 188239.571 321189.5323 406390.3093 451567.8515 624508.3579 0 0 0 0 322211.8614 540069.1574 719293.7057 580624.4919 785566.7043 373870.6519 437305.0221 531942.3053 194507.1632 397533.7356 93808.99361 201710.8339 324604.7228 474804.6341 457028.9543 571910.8099 680719.4289 325459.2059 277124.1772 150030.0445 248952.4794 364118.9697 437886.6418 622889.1786 505405.0862 275935.4654 519052.1152 405730.4438 499449.9488 414854.5788 389191.912 384286.932 454777.1559 513619.9338 262415.2194 402739.3671 275872.9422 372122.3193 454396.9997 0 611135.7907 0 0 299.1849_195.8 C03962;C04165 (-)-Menthyl O-beta-D-glucoside;()-Neomenthyl O-beta-D-glucoside M-H2O-H;M-H2O-H Multiple InChIKey=GZSDZJZIZBGBON-LCWGFQIINA-N;NA 299.1849 195.8 4;4 299.1997_164.9 0 1181513.81 1402435.269 1404184.322 0 0 0 0 0 20659.73551 20858.45181 0 0 0 0 0 0 0 26561.69712 0 21107.50374 0 0 0 0 0 0 0 21309.72164 0 0 0 0 0 20657.54701 0 0 0 0 21121.07247 0 0 0 20777.03941 0 0 1417363.794 1409037.552 1424204.187 921509.902 1553601.008 1549501.579 0 0 10391.96019 10597.5081 0 0 0 0 0 11322.36093 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10933.49987 0 0 10295.60961 0 0 0 0 0 0 32266.01264 0 0 1465305.006 1441458.813 914189.2343 967488.7427 1402315.506 1374878.408 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1356797.89 1354778.035 942316.164 1090054.266 1416827.543 1440297.282 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 0 0 0 0 0 0 0 0 1412495.966 1361479.73 1130865.778 0 299.1997_164.9 C00777;C07058;C09188;C12078;C14489;C14652;C14684;C14925;C15263;C15307;C15353;C15493;C16683;C18195;C18196;C20428;C20429 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;13-cis-Retinoic acid;Spruceanol;Dehydroabietic acid;(-)-Dehydroabietic acid;13-Isopropylpodocarpa-81113-trien-15-oic acid;Abieta-81113-trien-18-oic acid;Dehydroabietate;19-Norprogesterone;19-Norpregn-4-ene-320-dione;19-Nor-17alpha-pregn-5(10)-en-20-yne-3alpha17beta-diol;17alpha-Ethynylestr-5(10)-ene-3alpha17beta-diol;17beta-Hydroxy-17-methylandrosta-49(11)-dien-3-one;49(11)-Androstadien-17alpha-methyl-17beta-ol-3-one;17beta-Hydroxy-2-methylandrost-14-dien-3-one;A-Norpregn-3(5)-ene-220-dione;A-Norprogesterone;17beta-Hydroxy-7alpha-methylandrost-14-diene-3-one;1-Dehydro-7alpha-methyltestosterone;17alpha-Methyl-17beta-hydroxyandrosta-46-dien-3-one;17alpha-Methyl-67-dehydrotestosterone;9-cis-Retinoic acid;4-Oxoretinol;(3R)-11-cis-3-Hydroxyretinal;(3R)-all-trans-3-Hydroxyretinal;(3S)-11-cis-3-Hydroxyretinal;(3S)-all-trans-3-Hydroxyretinal M-H;M-H;M-H;M-H;M-H;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;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=SHGAZHPCJJPHSC-ZVCIMWCZSA-N;InChIKey=PLIUCYCUYQIBDZ-RMWYGNQTSA-N;NA;NA;NA;NA 299.1997 164.9 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 299.2001_210.3 2249863.109 2368299.978 2132044.336 2205803.549 2083019.598 2276314.891 2302570.985 2124446.588 2508399.571 1969049.461 2158825.714 2255674.22 2228022.029 2011511.363 2049472.428 2164969.776 1702089.445 2058485.005 2050327.587 2262094.203 2406027.894 2139035.45 2197399.843 2303004.295 2473179.263 2253530.312 4975869.937 2196697.881 1942596.56 2033491.103 2038468.581 2199991.04 1995524.167 2160307.915 2118176.447 2099530.961 2184386.834 1962080.991 1685134.429 1647526.721 1693176.67 1830177.394 1553460.067 1652590.861 1987838.638 1946763.608 2233473.353 2514318.591 2304219.801 1778036.752 1578847.872 3117130.733 1949967.98 2196742.361 1694297.893 2053297.401 2274333.97 2127841.589 2203885.963 2226940.83 2199590.869 2655549.813 2169820.004 1458025.41 1741305.713 1854776.131 2312479.436 2058803.245 1904488.336 1800526.443 2280616.41 2136680.717 2643928.879 2691380.382 2197937.627 2030637.382 1954463.774 2111792.753 1879502.106 1921522.209 1842854.445 1972149.177 1871347.263 1894467.64 2184940.976 1965645.789 2045254.521 2071519.988 2072150.674 1849716.352 2155666.798 2522949.787 2507485.78 2277810.186 3340688.855 3253816.22 1759225.762 1973222.346 1924902.235 1852270.343 1757134.055 1924565.771 1723080.039 1863522.858 3381692.558 2103925.47 2288469.262 1958814.047 2007320.8 2122391.023 1726354.537 2108374.42 1695668.975 1918017.41 2091840.046 1795328.489 1965587.141 2110118.956 1989567.537 2075884.011 2842345.686 2776615.76 2023830.415 2201914.723 2141907.233 1813051.915 2118604.845 1875222.935 2113960.365 1769428.341 1762928.227 1865156.298 1869530.337 2039572.509 1850116.335 1907814.283 1901513.509 2352324.51 2251023.938 1829454.241 2580988.955 2475357.514 3700948.481 3430253.907 2721361.942 2455207.32 2612206.277 2512982.905 2247812.093 2288314.699 2043575.701 2225400.008 2220467.733 2395542.071 2296010.082 2384810.599 2292024.153 2256388.605 2990827.103 2357386.581 2253165.018 2308853.423 2244091.458 2355880.532 2504571.531 2458730.906 2936253.211 2504839.62 2555264.074 1588747.545 1558353.587 1547897.658 1473813.376 1462242.235 1495515.061 1768763.009 1427807.613 2177570.961 1518150.98 1532444.702 1478351.554 1495098.603 1434515.656 3390762.037 1409244.967 1603835.052 1614778.479 2344403.257 2274180.526 2171497.853 2061545.571 299.2001_210.3 C00777;C07058;C09188;C12078;C14489;C14652;C14684;C14925;C15263;C15307;C15353;C15493;C16683;C18195;C18196;C20428;C20429 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;13-cis-Retinoic acid;Spruceanol;Dehydroabietic acid;(-)-Dehydroabietic acid;13-Isopropylpodocarpa-81113-trien-15-oic acid;Abieta-81113-trien-18-oic acid;Dehydroabietate;19-Norprogesterone;19-Norpregn-4-ene-320-dione;19-Nor-17alpha-pregn-5(10)-en-20-yne-3alpha17beta-diol;17alpha-Ethynylestr-5(10)-ene-3alpha17beta-diol;17beta-Hydroxy-17-methylandrosta-49(11)-dien-3-one;49(11)-Androstadien-17alpha-methyl-17beta-ol-3-one;17beta-Hydroxy-2-methylandrost-14-dien-3-one;A-Norpregn-3(5)-ene-220-dione;A-Norprogesterone;17beta-Hydroxy-7alpha-methylandrost-14-diene-3-one;1-Dehydro-7alpha-methyltestosterone;17alpha-Methyl-17beta-hydroxyandrosta-46-dien-3-one;17alpha-Methyl-67-dehydrotestosterone;9-cis-Retinoic acid;4-Oxoretinol;(3R)-11-cis-3-Hydroxyretinal;(3R)-all-trans-3-Hydroxyretinal;(3S)-11-cis-3-Hydroxyretinal;(3S)-all-trans-3-Hydroxyretinal M-H;M-H;M-H;M-H;M-H;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;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=SHGAZHPCJJPHSC-ZVCIMWCZSA-N;InChIKey=PLIUCYCUYQIBDZ-RMWYGNQTSA-N;NA;NA;NA;NA 299.2001 210.3 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 299.2212_216.8 94486128.97 47275138.71 48784983.86 45239209.63 1173985.016 1180233.641 1843818.375 974572.9692 1586141.258 1077806.609 660721.9391 1005252.595 1198159.568 829823.0496 751678.6688 440102.3333 1226157.17 1061362.109 1008105.278 949766.1492 865275.3938 836640.0031 664999.9287 2615922.825 1183333.344 1219435.896 928896.9198 907863.2407 918719.9044 1177104.499 963121.9869 1370335.541 1023805.73 810426.5066 1293896.376 1395667.91 2126239.291 967148.3571 966372.569 1033676.846 1210401.288 838571.0785 736882.5747 1895531.679 1693651.508 1639038.14 42025333.81 42403613.66 35239422.42 32921668.43 64328291.17 66688992.02 1923352.267 1626384.088 2205349.417 1408207.328 1200480.13 1219672.349 807771.0911 891845.7026 883035.1171 1560443.369 2535226.516 3145480.392 2268405.051 1830864.699 8150721.141 4568377.198 1692233.945 1001704.787 1102501.036 1120902.323 1544018.98 2072447.296 1180960.376 637503.4853 1108571.916 1598034.71 1510029.235 1004572.133 1258559.123 1942273.63 1219919.84 1108844.069 648391.782 1091701.871 1411093.062 1701986.899 1035153.254 713543.2997 759674.3714 1501317.733 1905254.287 1769321.701 65799865.78 66052079.67 33014758.28 38227044.57 63821211.46 61884213.35 1096652.437 1110076.544 2469007.921 1731126.49 1660393.248 1246629.863 1442093.873 1463479.476 1555774.502 1529358.281 895357.5275 1288749.098 1302497.199 1275327.978 1314626.822 2068148.061 1477379.869 1145435.699 1287373.99 1336704.708 1425588.588 1489542.837 1175225.241 1384455.27 1496739.886 916156.3574 962938.4209 3496178.276 1839576.43 1264321.634 1572885.472 1638476.116 1744954.221 1085486.335 2141912.216 2206196.929 1363185.13 2140708.809 1039388.094 1541428.181 2269814.245 1424531.501 65170659.41 64482338.13 38229114.45 30182673.21 45117478.09 45970366.44 754208.3167 918500.4374 665014.2599 856994.577 3052009.726 715292.1059 499875.0158 654280.845 496972.4834 898030.3422 2214112.651 1211227.045 691056.1808 665938.3945 861023.789 3800840.668 445899.5287 1417370.441 674344.5636 696121.6439 1264767.667 79926.06736 243484.6517 193065.8329 0 643166.6013 449691.2742 255257.9937 386081.4821 4935419.493 202421.6844 0 233229.8458 0 0 2553231.805 2432848.391 383571.1738 337696.3842 55375820.58 53365311.8 37345903.05 81912380.23 299.2212_216.8 C15905 Hydroxyspheroidenone M-2H Unique NA 299.2212 216.8 4 299.2488_205.4 0 0 1737465.848 1550141.181 390953.6852 0 175180.8727 368220.2271 0 384163.4402 83269.00264 96043.14019 75167.76428 334965.2109 0 362186.3123 57998.45363 131819.9408 441467.1684 129049.3075 124488.6033 0 110081.8782 91243.37067 111000.5835 113544.6175 110134.2675 43014.18451 0 822094.8715 81299.98781 262557.602 98153.22724 87190.62121 147428.4624 1003214.885 163146.6542 0 568278.1615 128629.4046 149764.6753 0 62013.48915 116042.5743 788243.8489 125365.8075 2066430.503 1757038.909 1074705.209 884445.8618 1637706.299 1593716.641 134569.433 0 0 0 0 104484.4348 0 0 552436.4915 265339.7592 250019.989 201792.731 106701.8494 217374.5935 125699.2092 160764.3394 293878.0354 487116.8515 114727.9096 101156.0503 164483.5998 210673.7025 133887.8043 0 245752.2203 225998.7523 157561.7216 172500.2322 0 0 146262.9008 0 0 193170.8349 192651.5526 127182.7651 231533.238 0 0 0 220266.8488 249679.8346 1916781.874 2082059.96 248701.6079 255858.5774 1600640.496 2044573.145 0 427532.188 150577.6244 0 180449.1508 152790.7853 142659.3623 0 0 210570.8417 101352.8098 0 249163.4222 163118.3875 116869.7597 239675.9681 0 223734.1241 550178.6092 253531.9025 0 330925.293 172559.5684 131953.3802 83832.13349 175267.9973 0 269305.7651 150197.0755 162018.9167 0 222100.8243 254625.1071 163603.5332 120784.9071 0 358310.3573 139849.2288 167140.3007 246484.6372 0 112974.8568 1970292.592 1729394.258 410533.5314 248270.8375 1096763.887 1127392.233 0 266341.8794 357173.2049 0 187689.2795 0 0 133788.2233 331560.8628 286179.7896 359796.675 0 181863.3446 116645.3786 118749.4958 287931.6522 119936.9879 0 0 138512.377 0 0 0 131117.8284 0 0 0 147850.0485 0 306686.8564 0 446476.2287 145705.2377 117316.4427 0 266908.7931 0 282476.1569 0 1252085.271 1211081.819 444135.5796 398664.2174 299.2488_205.4 - - - - - 299.2488 205.4 4 299.2574_207.9 28730622.38 23467999.49 19685821.23 21412776.31 5108605.979 5575300.237 6338924.275 5540097.96 6860518.876 3408383.63 4705696.443 4831712.034 5402318.933 4577471.147 4862179.632 5458615.915 5780351.646 4951097.95 6630147.128 4856915.659 6015586.6 5975659.206 5066177.234 7083416.947 6166123.527 5820434.847 6114860.746 4979441.622 4954551.018 7792433.413 5533682.308 5385400.927 5585731.437 6791139.161 7176301.876 12247504.79 5713728.929 5972269.98 4431298.786 5044825.194 5322392.991 5794290.193 5119613.44 5261854.906 6350455.687 5888466.859 22707122.88 24766277.51 24209746.13 15992419.82 23571625.18 24439037.14 5428881.865 6634695.072 6020270.741 5578419.247 6177499.421 5256624.649 5185404.851 4570290.031 4563978.301 8456884.528 17173213.91 8118686.411 6889342.628 6843055.191 5826076.927 6118645.298 4679278.651 4224781.479 5453201.671 4338777.377 6074927.622 5651632.575 4598772.52 6580507.567 5088261.395 4954932.867 4603860.907 5237225.721 6052931.779 6183264.192 4405754.794 6778228.234 6579004.573 4916267.961 6038793.333 5932188.275 4507719.682 7874975.944 6682233.359 7532101.687 6639818.372 6913956.193 29722749.04 29399368.58 19343806.12 20461397.73 23552834.34 23209219.56 4376563.403 5531457.426 6015250.433 5827912.603 7709005.175 6215596.706 6663834.046 6695592.84 5387374.215 6691122.495 2855619.215 3260511.227 5892552.645 4127007.297 5855293.417 9862930.879 5319165.104 4151953.505 7092548.157 6514346.907 6745974.415 7344918.68 5826747.489 7695278.941 6497656.32 5662462.608 4346312.672 7401479.959 8617151.708 6243695.31 6643388.832 7495297.568 5305181.244 7237608.44 7353233.531 5152446.447 6741244.787 8640671.863 7416651.714 8733194.302 5910957.976 6543287.557 27827807.81 27051663 24118848.48 17833927.86 19412470.22 19230246.58 5241115.305 5836476.713 5314332.185 5069122.655 11882542.47 5889969.942 5914796.371 5680126.014 10482791.35 10454907.89 7639606.829 6135035.655 6005380.695 5741345.318 6582606.649 7094661.721 6606973.25 6325199.632 5599654.3 5798921.877 6014863.571 5523280.918 5380821.891 5743381.928 5452447.639 5705398.572 6133390.386 5542031.269 5948318.424 6289142.985 5105271.594 5763889.242 5646685.489 6096602.255 5982052.129 6267009.969 6215595.746 4629644.129 6471454.353 23264907.91 23402932.05 21329352.13 32801583.45 299.2574_207.9 C03042;C03045;C03195 (R)-2-Hydroxystearate;(S)-2-Hydroxystearate;(R)-10-Hydroxystearate M-H;M-H;M-H Multiple NA;NA;NA 299.2574 207.9 2;2;2 299.889_25.7 4556015.674 1660423.077 2042204.459 2267755.343 4575533.218 3967837.893 4513871.269 4117684.391 4001692.549 4277205.735 3768647.661 4157509.631 3380722.247 4866632.154 4031116.203 3712696.435 2906653.561 3756039.744 4415687.981 4388054.135 4591132.333 4533589.615 3257107.714 4597330.141 5170574.311 4087420.23 3847749.822 3448764.777 4643472.239 4268535.208 4322229.126 4973637.658 4194031.28 3997328.688 4685763.671 3471897.994 3785944.576 4460744.32 4526530.474 4312377.413 4727886.317 4518128.823 4196879.182 4388088.638 4302322.723 4172326.988 2021795.43 2047060.066 1872135.124 1478701.906 1697701.551 1773497.7 4688976.836 4394981.94 4642455.578 4337376.086 4340089.8 4157442.587 4552363.237 4309270.706 4211081.382 4922984.938 4746701.4 5140916.505 4929550.838 4215919.414 4234469.682 3558616.181 3493541.136 4591663.925 4488407.467 4683375.662 3909044.86 3584147.677 4522710.775 3653802.534 3850297.013 4361641.439 4082461.736 3813493.415 4407235.087 4728785.645 4243823.21 3995785.455 4268381.98 3545966.264 3783777.917 4456321.91 4345139.975 4370128.153 4890659.399 4102167.435 4261343.156 4408652.899 1742338.792 1675729.464 2054768.764 1685141.96 1960027.172 2107820.756 4187193.608 4378918.482 4653634.907 4464783.475 3453778.315 4906485.873 3908756.074 5382268.489 5229832.095 3732798.62 3626848.743 3282495.255 4796330.264 3263491.69 3920038.263 3919866.42 4763228.122 4538115.495 4138365.819 4672701.301 4539079.309 3906257.562 4009151.287 4705611.562 3268616.747 3879528.205 4613762.977 4437145.322 3792063.309 3267689.611 4885816.18 3959156.258 3892372.94 4205294.489 4964009.041 4261495.894 4613121.454 4147023.84 4514754.052 4816475.938 4525177.028 4227111.385 1842346.82 1876318.024 1231779.047 1177397.235 2069113.629 2041728.273 4611243.608 4003483.151 4655661.737 4621756.612 4221514.064 4721568.729 4803693.991 4115084.5 4501170.577 4027714.193 3629627.369 3665448.902 5099976.026 4578352.101 4206009.609 3958774.236 4019376.449 4556477.779 4088092.118 4079578.549 4296220.527 4604899.664 3256651.459 3964230.419 3343218.159 3831972.743 4628829.4 4659443.834 3898032.266 3722182.608 3863271.313 4331794.102 4214848.903 4036956.981 4654076.315 4170126.463 4793759.929 4697804.297 5007470.754 1872057.631 1844763.192 1627043.728 4125352.553 299.889_25.7 - - - - - 299.889 25.7 4 299.9833_20.8 376575.8276 258716.3702 2346142.548 0 468106.1847 511133.8005 465109.2546 467759.2026 539695.8662 586845.2674 475071.0826 450386.3045 439658.4072 481021.7532 466496.8171 463124.9047 460855.6122 448173.3783 454754.6925 440748.5827 525190.0544 816232.124 454462.4296 478938.0302 504378.9952 504774.6573 444093.044 486530.6437 536656.0208 504036.2222 528875.4586 496424.21 484062.7881 461501.4455 492021.0505 478736.356 488976.7214 521816.1289 484618.2158 458430.2144 535475.8057 519671.6475 470463.1378 474711.839 500507.6554 506730.641 0 0 0 282065.5295 0 514459.3691 227486.033 241194.5732 384750.0824 186422.0326 405506.4182 514864.7136 375052.6237 346435.8776 324247.838 517784.9273 524170.3072 508665.1568 547404.9252 651616.9819 510723.6523 424134.9359 681083.8924 708528.8943 393021.6141 749542.8285 722365.4887 671102.4037 693242.3027 665125.2568 393760.0922 314649.5491 558805.6011 536225.6964 676667.4664 560141.0236 737915.8913 854667.6325 372113.1538 632167.1841 718307.2294 906521.885 557660.8158 694100.1696 587972.1138 715292.6599 658087.0893 910499.2681 976249.8095 928606.9036 843939.9632 244561.196 500645.6923 510764.117 462843.8658 443794.7051 626970.4912 399781.01 688532.0742 425664.9351 558942.4128 817115.1907 483305.4363 518884.8322 678201.7453 315978.0324 703003.9337 391905.5227 401669.3497 697573.0345 636941.0957 537073.5594 577227.6931 383312.2954 607758.1301 509534.5601 1144563.547 463089.9481 320429.7291 426133.175 345084.9517 515060.3034 804810.2224 265631.9909 662555.0138 457482.1773 716971.6663 659331.1651 996349.3881 621155.5157 498112.2411 602909.5402 479644.1079 644708.0676 626267.2769 538424.4485 749438.2922 632240.7533 1129643.1 371645.5057 522234.5023 581964.9297 455499.7533 394773.4343 483590.5998 347359.3307 391101.084 438548.7031 473811.8844 538764.2137 553802.6993 463514.7656 535779.1505 539312.2152 691452.5046 607398.034 619910.2281 505637.3244 537098.4457 501770.8449 495826.3992 379448.978 454394.1743 0 424671.0754 544854.4739 457505.0298 526505.3451 533582.7916 601173.7114 507265.2241 517178.8724 656546.8954 497042.9713 723647.0513 615016.5177 491515.7294 547211.8817 652133.0672 574375.1736 531984.4901 1126848.22 539973.3863 0 724132.3743 299.9833_20.8 C01783 Arylmercury M+Na-2H Unique NA 299.9833 20.8 4 300.0034_33.7 0 19189914.6 13029145.91 10027134.45 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 2209187.511 0 0 0 0 0 0 0 0 0 0 0 14519112.38 8141711.72 8572929.692 11583477.19 11043618.57 7702553.616 0 0 0 0 0 0 2889487.957 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 22121817.78 11892723.56 10512579.71 13277984.42 7459850.587 9262773.154 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 18921460.63 11342500.12 9452651.251 10305964.43 7616101.23 9663260.549 1179962.268 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 19183960.89 8826159.896 12141852.2 1824609.649 300.0034_33.7 - - - - - 300.0034 33.7 4 300.0376_20.8 772295.7405 970980.2371 361983.3791 367886.8736 838868.2991 839087.4227 270812.4361 263756.8937 3491433.196 274656.1693 311224.9428 573532.548 633400.1619 270123.0216 338287.6423 318225.1152 394557.8603 188514.8183 427799.3725 162563.2872 249072.5536 0 362779.7636 525854.5645 727410.5219 757411.5974 570856.649 528868.3378 241002.9169 618838.5781 386129.615 468207.8736 674660.6531 525102.2403 1527647.567 1064258.772 638992.9957 315231.8405 521664.5925 584680.5169 287824.6693 441189.9413 247045.3074 256570.5841 764402.5808 739522.1632 396721.7642 287738.4336 960186.8713 1151635.579 338306.8253 349794.2288 478433.9431 457298.9859 343316.8198 180204.8186 242657.7578 308346.4379 2556180.63 581850.8039 215186.4626 280631.9236 481026.1712 309732.8452 165763.0259 1207292.218 178068.2062 545207.1308 2041882.971 568583.4169 308545.0041 639253.245 482195.4399 424059.5879 777163.7311 751292.0303 455762.2214 279411.6797 317819.3324 970173.2899 484925.5777 352639.3572 297347.053 856018.8355 190074.2529 758082.0082 489052.1994 365632.5054 323773.5539 414015.6919 298410.0245 462694.0606 739554.6902 682235.6271 370956.4519 400918.6176 1099340.143 893158.6234 364127.8276 428261.5819 487836.879 396672.0624 365008.9495 592560.1839 1005133.036 188812.8705 495702.707 0 282972.0365 4239698.305 684600.7944 248765.1253 727862.6819 252459.7767 474211.7904 303532.7135 346767.1283 417156.9815 276717.4362 302189.552 480385.3048 426123.0464 186757.0859 394385.0082 914459.7291 550693.9057 285150.1992 648433.5035 740228.3589 822487.0509 444611.9547 475681.6589 839234.6944 321279.8609 901181.9611 259755.3397 324994.4925 335975.3828 240300.2276 396485.2485 661171.8092 655829.4664 349292.9446 358345.5898 1015374.829 1548075.127 383113.4333 0 435309.9071 327092.2281 297319.6264 0 351390.3835 228775.9786 475072.6666 232926.57 186974.8281 0 253910.3769 914460.5808 614520.287 620091.3134 716475.9596 805120.8444 46320.34825 1308469.952 0 336262.6322 348892.6477 0 463834.8188 0 0 733887.0858 806579.7545 917852.6645 661367.1621 1818452.469 411795.3859 300982.6057 334352.2295 497337.9274 739103.9849 1807560.111 868796.2238 964990.0653 841200.2092 0 460633.1471 1692376.097 635479.7526 300.0376_20.8 C03953;C04132;C04255;C16265 N-Acetylglucosamine 4-sulfate;N-Acetyl-D-glucosamine 4-sulfate;N-Acetyl-D-glucosamine 6-sulfate;N-Acetyl-D-galactosamine 6-sulfate;N-Acetylgalactosamine 4-sulfate M-H;M-H;M-H;M-H Multiple NA;InChIKey=MTDHILKWIRSIHB-QZABAPFNSA-N;NA;InChIKey=WHCJUIFHMJFEFZ-UIAUGNHASA-N 300.0376 20.8 3;3;3;3 300.0451_27.4 2175283.764 2840298.75 2024088.163 1995783.975 0 1253731.296 0 0 0 2731156.9 1717581.947 780354.1123 951790.0013 2260338.455 619103.9033 3364745.985 1530149.329 0 412505.9419 1966319.724 3355684.362 0 1003037.078 2769924.388 0 0 866924.8114 4429400.307 2300436.871 1126173.894 0 1608749.299 3354603.89 5324953.709 550339.036 3863033.867 2763190.785 3493646.159 0 6344670.706 0 1245602.807 2122493.517 0 0 0 1966505.119 1959827.735 2542379.141 2729541.98 2678778.195 2118935.305 0 0 3584833.363 2646889.348 3096249.786 2826494.734 0 1659733.659 2993349.739 1844688.733 0 0 0 0 0 3723669.426 0 1255332.001 2475108.254 0 0 1335898.353 2794304.121 0 0 1749454.686 2263541.692 1455994.65 2952677.943 0 0 3570357.754 2891567.979 2543793.064 0 2114921.631 0 0 3267680.943 1742575.711 0 347814.9842 2031645.308 1883516.73 2919503.772 2482594.813 2105384.73 2011019.145 0 6364822.352 1747438.83 0 2644775.207 1589061.551 2402179.571 0 558505.7767 0 6846620.427 1965396.698 0 2923104.294 1878678.833 2401317.414 3961693.145 1504579.153 1217648.413 0 0 0 1654670.101 2191066.347 3332875.523 1980533.814 881678.6309 0 1669791.949 3526452.031 0 357544.7596 2217627.081 2103366.669 1635457.034 2660433.766 1212911.281 1739868.944 1014197.514 0 0 2765828.817 2037804.919 2118358.737 2460899.332 3138334.847 2087267.015 2308788.585 0 1222081.813 0 5260099.537 128536.1689 2865331.694 1898139.665 0 0 1576867.684 1221091.32 2595976.552 0 0 0 0 2281945.859 798869.782 4150312.775 2853919.999 1183671.286 0 5130633.88 2648009.869 4029063.574 0 986839.5861 1739966.772 342953.0713 0 0 3310079.079 1469532.465 2441311.11 0 0 0 0 0 2530887.724 2176799.841 3228778.472 2691706.751 300.0451_27.4 C13719 Nocodazole M-H Unique NA 300.0451 27.4 3 300.061_40.5 0 0 0 0 0 0 0 0 741759.1789 0 0 0 0 0 0 446229.3267 0 0 0 0 0 0 373447.1853 0 0 0 399148.3605 0 0 0 1198733.162 0 411029.0226 0 463186.746 0 1219268.799 335640.8076 1002220.788 0 1004842.768 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 602547.9397 0 0 413540.5947 507971.4456 913144.7385 522829.6283 0 1441988.519 0 1130476.347 1076654.912 0 547565.8188 0 0 0 277750.6686 638431.0695 524655.0578 0 0 611595.3178 0 0 0 714398.5102 0 0 981078.6427 530137.3504 649951.1232 2156083.971 0 0 0 0 0 0 0 0 0 0 0 0 1090992.428 0 1682859.388 839345.6484 847699.0265 0 0 0 0 0 1380234.468 0 452040.3064 1826576.825 0 0 864157.1581 0 0 0 1333453.257 0 0 437083.7048 400411.0865 280358.8549 700564.6049 0 436903.899 305601.1563 1255212.446 627015.2734 0 757817.3937 0 1843706.614 379048.2717 526100.7181 0 0 0 0 0 0 0 0 0 0 0 0 282414.8904 0 0 897634.0144 0 396678.0964 0 615762.3958 0 607289.9646 0 0 433756.126 0 158505.5841 0 0 2742851.118 0 667203.2612 539025.2195 0 0 0 0 1324185.995 1011045.793 0 1941933.477 602732.1896 444528.594 504125.789 677542.7383 0 0 0 0 0 0 300.061_40.5 C05513 Urate-3-ribonucleoside;Uric acid ribonucleoside M_[-0] Unique InChIKey=MFGPUMDDJCTHOI-UHFFFAOYNA-N 300.061 40.5 2 300.0668_42.6 0 0 0 0 0 0 5826762.623 0 24322811.81 14388969.51 0 0 0 0 0 15881011.43 0 4538573.885 1633316.666 0 4819182.449 18592712.55 10161265.02 0 0 0 16300367.59 5026608.499 0 0 25573133.84 0 12716008.87 0 13627960.37 16390300.55 21257445.98 16795774.01 20160519.04 0 34370096.42 0 0 1800323.911 0 0 0 0 0 0 0 0 0 0 0 0 0 18944752.44 0 0 7969630.953 14723378.99 26168387.77 16404655.36 0 18284175.81 0 16528610.28 13024765 0 10539805.6 0 0 0 6575180.131 17051631.58 13517012.49 0 0 19602919.39 0 0 0 19524272.01 0 0 30346088.37 21269846.33 15957999.35 21490575.04 0 0 1059208.006 0 0 0 0 0 0 0 0 0 16813647.51 0 24218743.97 25516245.06 30348969.7 15420539.81 0 12172892.89 0 0 17013241.6 0 15218874.16 16263227.01 0 964960.2011 30550367.13 0 2489314.567 0 27349544.46 5684143.023 2415034.144 11485539.54 12946160.5 13802917.57 25730451.47 0 16495704.8 14647914.02 18131306.24 17755133.69 3686470.481 23140799.44 3968175.331 18004328.29 10122999.69 20099084.64 3075401.167 3626219.223 0 0 0 0 0 0 0 4991476.118 7070035.928 6472865.456 15762584.16 4095715.689 4518418.31 29285065.14 7524016.455 17192588.62 5370923.659 22908800.17 6356343.495 17711405.94 5825493.455 14956726.77 17551789.04 6018950.65 12270468.7 4349196.859 6385424.093 21352354.12 5030996.755 26723906.1 22159677 8578439.443 9514324.032 6150796.937 6473910.33 34528302.38 34995921.81 11504609.02 21251126.86 18568017.11 17741461.07 20331973.21 22346328.81 5816222.513 9505806.569 0 0 0 0 300.0668_42.6 C10689 Graveoline M+Na-2H Unique InChIKey=COBBNRKBTCBWQP-UHFFFAOYSA-N 300.0668 42.6 4 300.0788_296.6 951541.8064 976615.0247 985611.6917 460367.2068 414873.764 401283.409 821685.9086 929829.2559 1393870.241 526011.478 347382.0945 610063.449 511548.2021 265599.2526 492877.6957 353578.9801 101358.3343 187537.5655 905447.9397 240125.6225 373209.622 0 1585788.217 442878.9422 843576.7644 222462.9288 260354.7501 333654.1344 657153.1122 485939.2925 643084.4338 297546.9168 412967.835 492866.0671 131005.8597 247876.6716 342265.5067 1284990.997 2128956.458 260017.9081 122889.0909 159932.799 536091.5436 277549.9738 561234.5336 1047568.919 1134618.357 227212.8278 982357.6193 838821.2503 373280.5826 363539.8542 402853.9446 356122.8246 408745.1087 505653.2945 186969.8485 542249.4711 835477.4748 409235.8884 765259.0946 653040.8982 333216.0369 0 146601.5041 456091.2404 478077.4093 425670.316 1184359.24 259045.3795 476010.1311 1047991.213 183753.9217 160073.1705 1210994.073 1204408.873 498482.1973 176320.6172 306775.4187 341535.7828 200551.8228 1108155.663 1408122.574 851217.5053 177154.9788 276180.3526 1144717.12 109664.639 198154.3443 55947.05186 247567.5733 841704.9876 1830552.209 140142.5256 468736.321 667008.0459 1024905.401 274608.6797 314337.0419 296929.9249 268043.1108 293218.9892 589077.9386 286277.9868 735470.5832 1071398.814 292386.5698 497490.2611 241491.0318 809972.5485 1137170.425 556786.011 786027.5322 68037.04118 270133.4793 1242013.754 108199.9623 654124.0225 1137378.093 536561.5421 520345.3848 1048306.314 2115229.621 365198.2113 550830.0479 1305174.37 67784.51929 797545.0932 293258.3092 1462481.523 60191.38722 1045901.385 548791.8148 1111982.896 252518.112 243393.2468 141078.6319 1083600.834 544468.0692 198871.3378 704052.8706 759413.7063 206696.6036 511385.9549 632118.7937 252186.6991 641390.342 311551.5771 301474.6444 948349.4197 620821.4895 1179327.138 872378.9187 1445817.809 1121858.58 388431.5246 518636.454 1096720.619 274219.5733 1172114.513 202859.411 152235.0718 81040.77848 145476.9346 897406.5617 1089864.283 1029805.242 468168.8562 262215.3189 582977.7155 299603.8188 126599.0328 303051.5011 1083734.056 438705.7136 913510.9583 272578.1945 2099805.75 1026292.093 712575.9799 1310868.933 351145.3158 274686.3355 0 269738.4361 386649.4562 586144.1759 243506.9055 429788.2899 309124.1305 693179.0687 300.0788_296.6 C13716;C13751;C19219;C19220;C20122 Ro 19-4603;RO19-4603;Benzamil;Dibenzahacridine;Dibenzajacridine;Dibenzchacridine;14-Azadibenzajanthracene;34:56-Dibenzacridine M-H2O-H;M-H2O-H;M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;NA;NA;NA 300.0788 296.6 4;4;4;4;4 300.079_176 332647.7698 400696.7122 272309.8373 289640.0904 245487.7276 406484.3356 226694.838 224146.0749 287524.0829 284423.396 274472.3307 285749.9137 221115.759 173117.3941 182503.6942 221571.6291 252360.9639 235446.7724 235691.0161 239653.3615 279841.0673 261548.7358 226085.8983 303247.3619 149047.7122 350635.5031 224109.6053 217532.492 214880.4841 239580.1655 255179.9102 274910.2228 211453.3686 231253.7953 239745.5628 250398.7964 281623.455 286485.7265 259118.6274 235176.5892 247764.7664 255028.8952 231093.2777 206120.8447 224766.0582 252306.7731 243601.3245 290541.0437 402874.1016 425388.4439 225600.2159 218218.0626 315560.0618 302113.8396 240911.8883 243880.2046 276778.0837 273332.2202 292547.6455 378167.2015 297171.2777 327685.1493 297737.6235 0 203565.6019 209828.6205 229979.1434 161702.106 210996.8994 235531.4336 176581.9863 194616.5924 294321.9245 297855.9088 226418.3839 251846.3278 194718.2703 144957.1144 200592.8795 206304.804 229811.7138 217700.1833 185305.6098 246839.031 229572.0929 291139.0679 259406.0784 241980.6923 232318.4125 221866.7735 237292.8335 214127.9003 261838.8912 194677.9381 415413.8436 340223.388 294913.6898 390646.7787 271315.6735 482882.9378 221943.439 251077.7188 219314.7264 224525.9904 193645.83 307096.7467 229975.8911 284401.5351 191256.9905 245265.9476 299065.1188 188796.8485 306009.8989 189614.9725 226885.9792 221337.5739 219442.906 213005.4864 210627.775 228503.6802 306305.8248 294536.7925 319616.3099 279456.9341 258738.821 260833.3831 209925.4661 236961.0622 287431.2727 204982.1016 207647.908 236716.6554 249084.9584 259914.6938 257349.0407 281243.4118 240811.8088 345240.6937 229473.4765 276775.0537 209202.5495 229629.2704 188830.2329 306634.3109 386071.0548 447181.1371 169223.3005 234575.7555 250781.4563 229194.3269 248496.7397 301969.3283 281068.4795 184918.7218 200670.6119 206425.8882 227792.0888 291936.4427 275661.4957 281963.7355 208395.6988 291046.1329 269021.68 247053.6958 206401.1574 327408.2845 220067.8262 249036.6962 240582.0498 255560.6892 236165.9479 186850.6118 276520.0676 460747.44 265711.0462 337543.803 332323.9491 333439.7218 281996.71 348083.6706 293983.7433 279024.4764 216608.3953 244770.628 208191.2573 223321.1669 286919.3817 255077.2014 246672.841 218649.1009 184200.2912 300.079_176 C13716;C13751;C19219;C19220;C20122 Ro 19-4603;RO19-4603;Benzamil;Dibenzahacridine;Dibenzajacridine;Dibenzchacridine;14-Azadibenzajanthracene;34:56-Dibenzacridine M-H2O-H;M-H2O-H;M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;NA;NA;NA 300.079 176 4;4;4;4;4 300.0808_20.3 0 0 0 0 261233.4866 316065.1563 0 0 195709.2652 56219.26982 50887.09595 642251.9512 34698.66514 0 0 0 0 0 0 0 20833.37807 0 0 0 247216.9611 235761.2689 0 0 0 51979.07774 0 0 54911.67118 0 12405.31421 67575.22646 0 0 0 75609.66184 0 0 28380.98945 354053.3696 659635.7781 1270979.22 2638992.469 0 0 0 0 0 53855.51203 52660.48966 45947.23885 56008.45911 48343.30512 84576.09237 0 129118.8389 0 0 0 0 0 0 0 0 0 0 0 46751.11281 0 0 136465.8555 0 0 0 0 0 0 0 57710.29341 91990.85116 0 0 0 0 0 62982.14099 0 0 53711.24626 65085.15958 0 0 0 0 0 0 0 0 0 0 0 0 288198.5399 0 0 169454.1889 1348694.052 0 77989.59466 0 0 0 0 46910.94863 0 0 0 0 41079.43936 131439.5695 100464.301 0 0 0 0 44598.87882 49398.8547 39584.3591 878118.6914 0 67382.06572 0 40439.7022 0 0 0 58867.57833 64879.05425 0 0 0 0 0 0 0 0 0 0 0 0 0 33531.66111 0 0 0 0 8407.496824 31928.45707 54248.08563 0 0 27351.84203 0 0 0 0 0 0 0 0 72507.56544 83505.72609 97643.15737 0 50032.7113 27907.82894 194173.9439 17655.16373 0 578312.9642 64806.91663 435403.537 48996.44567 0 0 2690797.837 0 300.0808_20.3 C11692;C13716;C19219;C19220;C20122 Tetrodotoxin;TTX;Ro 19-4603;RO19-4603;Dibenzahacridine;Dibenzajacridine;Dibenzchacridine;14-Azadibenzajanthracene;34:56-Dibenzacridine M-H2O-H;M-H2O-H;M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;NA;NA;NA 300.0808 20.3 4;4;4;4;4 300.1987_166.6 1091057.489 2582311.677 1677325.137 1665151.559 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 1727920.432 1651391.341 2942756.545 2058537.328 2140269.125 2108790.239 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 1798905.645 1873193.971 1826520.485 2240746.439 2148266.955 2163832.801 0 0 0 0 759845.8601 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 799695.5558 0 0 742001.336 773481.9669 780193.6362 0 0 0 0 0 0 0 0 0 0 0 0 2045310.217 2037495.997 2266045.537 2336528.922 1997873.448 2060908.321 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 452109.0126 0 0 0 468932.365 0 0 0 0 0 0 0 0 2086947.49 2122558.414 2392968.301 2269803.939 300.1987_166.6 C20215 Homocapsaicin;Homocapsaicin I M-H2O-H Unique NA 300.1987 166.6 4 300.2031_210.4 0 566372.0571 568737.1404 679854.5658 376705.0057 308038.7986 280667.8423 254016.0148 375854.8717 247946.6598 207929.2908 272772.3427 311627.4502 253655.8676 257828.214 306775.8357 179830.8137 284703.8223 276037.2114 313756.3982 342838.5784 271520.3357 317707.7611 327443.1584 355706.907 367482.9055 820836.4718 305327.5543 232411.1438 268422.3702 261565.8197 286061.6589 284932.7314 320374.0161 282990.5005 259350.3897 296643.9268 237569.0582 202201.4347 162395.725 216943.2282 207183.5879 321222.0521 216675.1575 297986.8447 311580.5961 359357.5644 380726.5332 297164.1006 277211.6348 537633.0376 539257.6093 411522.5703 330274.9436 288917.4066 286019.8889 291411.4002 245247.7596 263632.2729 339406.7311 310051.3599 376816.6352 293625.9028 202765.3544 245993.8626 277232.1086 369255.1399 282704.801 271936.0622 251806.039 303594.9732 271304.7076 404879.0627 342951.0779 281127.3667 279925.1265 280018.4489 254086.7243 265070.1997 233010.6214 219844.0683 297765.8941 278600.9959 340109.9821 274046.2913 317449.7791 282788.1245 263893.1947 267823.6868 235312.7327 315033.3954 392095.798 354351.6474 354221.1865 551568.0722 764652.6384 294330.5821 383453.8951 485816.1002 508939.7249 265918.0532 290115.1981 328708.0203 165125.2432 697263.0309 278725.3774 338383.8633 231511.9598 289559.7085 237452.8661 311333.2103 259264.0553 275778.9071 500331.0067 254811.4591 276576.5098 293236.1726 299679.5777 213036.9058 319886.4253 413783.8096 459950.6592 260114.6488 353769.4632 275435.8375 190901.8333 219817.442 227105.502 286850.7831 184326.8648 248294.5063 175208.7955 346317.4058 248127.3113 334420.9749 230224.6492 291303.8362 394713.9798 303608.2048 337569.3584 323155.4085 351727.4907 389695.3871 382455.2929 386469.3448 445698.6546 539994.9728 477836.0167 270383.0081 269360.9817 296778.487 152743.9522 308195.5618 201364.6955 211062.1675 231262.607 245101.8846 245946.5288 512641.3874 276067.9004 245718.9114 277224.3493 278029.1518 324906.214 362530.6456 331718.4534 480267.4003 364357.1281 328132.6996 152657.3398 221467.7826 141794.9308 0 0 189058.4576 187854.1987 0 323091.5108 331850.7972 222356.426 259574.4721 0 312506.7812 711997.8677 381265.603 164430.3917 165010.6948 335088.7156 0 438384.7561 0 300.2031_210.4 - - - - - 300.2031 210.4 4 300.2245_229.9 16592639.8 8362279.608 8897858.185 7990871.538 221780.0353 267256.8656 349389.2363 187937.9166 320977.9094 145848.2023 178577.9212 169669.7434 243552.1859 145256.3142 168840.517 143149.1927 178204.1279 182993.6978 161473.6973 164079.6376 145069.7091 149531.4371 145319.0602 479485.8834 236928.4044 228675.3272 141291.4222 144048.2794 0 191376.2323 145028.7726 258046.9706 225405.7725 138482.7822 245995.3132 168386.0169 353813.8766 173891.1008 159110.1104 174459.6632 183908.0628 179917.1627 0 360856.5865 293851.5918 336352.304 7686384.956 7353930.235 6105468.375 6209228.9 12277955.23 12296199.57 407944.4336 369459.0518 508422.2102 251034.5949 258695.4126 175091.6087 125141.6213 242453.1581 0 339028.3005 528075.1136 587515.0256 302342.3718 253203.1493 1702685.307 950406.9797 195217.6266 167550.5298 208283.7678 190440.8762 438387.316 463408.9247 190588.9211 184940.3008 261630.7003 285262.1697 186457.1431 212716.5779 274500.9459 386501.5125 271232.2764 357042.6008 328374.9092 220594.6329 170238.2523 428447.865 207084.5817 341566.4055 173196.9036 293137.9782 388212.0039 403250.5793 11332350.94 11673193.87 5798688.956 7081662.171 11351761.81 10737624.08 249510.5492 267938.8486 290594.6838 215325.0941 255080.4573 169618.7442 273342.2111 208695.8642 196339.1624 300545.8423 0 145622.3331 118528.0215 181389.0724 169448.606 468625.4205 218772.5092 170289.802 0 205159.6591 228487.8352 224822.2942 208249.3478 188020.0986 300408.8079 131599.4063 176057.0498 682092.1149 268010.1886 189563.4032 173692.8221 288861.9946 177159.9968 0 361199.7161 468355.9709 361017.0036 336068.5372 192684.9127 266926.7446 212261.0673 237462.303 10992509.03 10604369.71 7025585.861 4609834.776 7034767.701 7043986.135 0 0 0 0 305326.852 0 0 0 0 0 93963.0215 0 0 0 0 357763.6852 0 0 0 0 0 0 0 0 0 0 437168.5633 0 0 429642.4585 0 0 0 0 479760.8799 97624.25461 52577.88076 0 0 8723801.122 8788368.676 5382225.962 13005168.21 300.2245_229.9 - - - - - 300.2245 229.9 4 300.2608_204.5 4437663.282 3427483.175 3587586.191 3301716.124 808473.0235 791666.1499 1037420.111 626492.5918 1231771.969 666263.5118 715133.9491 734881.3647 892319.0262 650988.4959 672396.0499 761688.1238 754991.391 796716.5637 794472.1023 849998.1144 839763.8988 876762.2134 830082.7623 1312963.132 1159009.478 1087296.665 942421.7994 825355.0029 862677.1737 2046520.797 862241.2597 914841.751 1016847.132 933672.2751 1329648.935 2173330.918 967474.0872 847317.4385 783980.1236 817090.662 791628.2966 743577.7141 707106.3417 846943.1112 968489.8179 976536.0516 4475065.666 4427739.404 4180320.497 2476855.229 4102244.874 4239113.602 785018.0929 781937.1593 954047.5481 723253.3823 1000425.581 788066.5733 935317.137 803219.0237 765763.8455 1721795.099 3735691.738 1154737.176 861555.3402 870096.5178 1071759.741 1080589.116 886289.233 811555.6052 845183.0744 817939.0004 1058675.826 1055639.692 891887.0501 939562.1513 1111567.773 1049846.803 847032.5517 959703.922 900820.8403 933450.3749 841879.9073 858132.5903 828009.3567 887760.2077 839852.6431 919927.6375 1095592.705 845063.1388 897567.0584 983277.2616 1036860.601 1058858.199 5160163.172 4851969.634 2981191.072 3608955.818 4138891.974 4112976.092 779441.8928 870958.4259 756043.3104 914641.7656 1325034.502 863285.9933 891297.3009 874164.0874 816155.5118 963678.6707 765580.7582 750756.5722 785906.9238 735294.0418 818278.8167 1402799.776 866015.254 801184.9616 907604.8075 908584.2583 1076779.199 1138361.191 822014.587 1054133.756 1056050.839 970319.9946 824068.1947 1273096.963 1231445.502 763515.261 753323.4794 963588.0643 930604.8859 930879.9849 983319.7537 1099358.224 893396.8268 1398442.88 980288.3352 1197218.433 1085160.493 1170721.605 4859284.359 4757027.076 4138933.792 2951557.637 3233880.057 3409490.843 780156.9904 878961.5547 723114.8193 689572.3861 1849900.761 845193.4294 788313.5876 802365.335 1833872.699 1808406.604 1180440.044 844336.2218 877654.1698 744102.9782 973982.1554 1136015.51 1011902.05 881368.1325 844342.2563 1017948.064 995183.9374 765676.7901 731815.7328 809468.3001 773483.6852 790815.5113 921859.6498 815129.0081 739846.5096 1037283.058 859363.7557 779495.3022 821498.4738 841357.267 843916.8207 881915.4661 857839.127 953614.9515 966126.6822 3996983.989 3968181.09 3670574.971 5747244.374 300.2608_204.5 C03042;C03045;C03195 (R)-2-Hydroxystearate;(S)-2-Hydroxystearate;(R)-10-Hydroxystearate M_[-0];M_[-0];M_[-0] Multiple NA;NA;NA 300.2608 204.5 2;2;2 300.7473_30.9 803343.7441 16965394.57 12584522.16 12164874.54 0 0 568058.9384 1183597.86 1528485.593 1183173.952 0 900301.221 1725281.15 3392486.94 665430.8525 0 1090996.141 1080030.602 2320085.52 1149952.3 2097198.6 0 855537.454 1968647.482 0 0 406337.6885 4015742.577 1024744.903 1063106.864 0 1044695.85 0 0 1732862.435 0 2430738.935 2782712.256 435951.1987 927057.9934 2703577.096 0 2341903.519 1367841.539 0 0 9252876.403 12473008.24 19336552.5 24583150.59 14792893.94 12992000.89 1241522.695 1289107.11 1559202.536 1775858.593 1598754.487 1081934.179 2378275.499 3118906.329 1063736.443 1180080.362 1685041.137 1674488.415 1319277.816 1271938.219 1210464.257 1427904.949 1494385.363 1516786.366 1757904.763 2091259.041 1256290.241 1170616.7 1528801.001 1505259.542 1375657.434 1645177.765 2786726.874 1879476.231 1716187.77 1525093.757 2187628.089 1331058.278 1961763.68 2667611.189 1434526.592 1549909.182 1366684.321 1508272.172 1672167.053 1642221.701 1216940.227 1268126.052 11434542.43 11193859.53 19844640.58 24072586.45 10443738.13 11641703.18 940144.5385 874594.1825 2301794.055 1261338.392 1905698.162 1840762.954 1027265.964 2369008.901 0 0 1553235.762 1267166.183 0 1278633.998 1475017.537 1143291.387 1334290.468 2182303.562 3470254.417 2250742.225 982116.8659 773475.5559 0 829929.9579 1804105.961 880553.2454 921034.0623 1920505.258 0 2408188.302 959410.7128 2147712.351 1351355.435 770169.3411 2743548.846 1060406.542 1743391.382 2191677.347 1380649.259 920175.6461 2260137.278 1885375.335 10843871.7 9824793.193 20239765.15 18633178.4 9817293.521 10790432.08 800335.7749 730256.8576 2027639.52 901098.1374 1114455.504 871593.9902 1441439.379 1743847.142 1633349.723 877007.2703 1018476.434 1868663.593 650758.9789 0 0 0 1001454.746 0 835169.3055 1225516.979 828839.6034 0 1803199.836 0 1587753.698 1268627.461 1923754 447631.5745 1037199.444 1818618.167 0 1570712.01 0 1019377.263 1320995.381 0 1338120.288 0 1508585.474 11209221.89 10613767.19 20645876.89 2029845.746 300.7473_30.9 - - - - - 300.7473 30.9 4 300.818_45.8 0 0 0 0 900075.3099 1016980.183 0 0 0 655300.0624 476096.1352 406616.1635 0 303409.5491 424336.7405 559899.6071 280248.7166 416459.8554 0 0 611288.7304 574577.3317 0 430380.0986 484579.3917 0 0 766941.3464 681390.8234 0 398967.2064 317561.732 618968.1473 0 401080.9627 707960.9165 0 881289.2369 539958.1447 686327.6763 226612.8542 819884.2129 505281.7529 0 498965.0001 436433.5605 0 0 0 0 0 0 0 0 209492.1175 0 0 0 986021.0018 559672.0895 0 0 431822.3908 1014783.587 515740.6457 708125.2597 0 0 467218.8259 522964.0621 913117.0473 832314.1691 313413.0424 0 408782.0068 654476.9156 648609.4421 294968.1594 403179.0595 0 451437.1416 523562.4982 369933.5254 756006.0669 526784.9075 479269.5485 793185.5895 574574.6483 537940.7354 767535.2275 308892.6416 355299.435 414140.1394 752523.468 0 0 0 0 0 0 382881.2357 0 547665.1073 443687.3906 786222.8592 625379.4309 905106.5229 432594.3538 355951.9927 576922.334 989450.072 276976.9763 712241.5625 784144.6472 0 643079.4256 340421.928 551036.0899 695693.1023 322331.5484 0 0 526950.5684 510152.1809 388893.5066 457325.0148 472227.5361 0 880943.9211 490048.5236 821783.5494 936343.7037 0 0 530160.383 530891.1674 473276.1409 524321.1148 0 0 509787.0222 417495.1607 0 0 0 0 0 0 0 0 0 437202.0301 0 437998.6821 431468.5095 645667.1006 0 0 0 515863.6656 824800.6027 903373.4852 417509.6498 552784.2435 512477.9389 425694.9525 545467.5165 0 0 525252.0067 628359.3618 466774.3479 130131.7424 680543.3458 747732.4483 492546.5807 569738.7414 210733.8997 0 529265.5598 808479.2456 728156.1025 652392.4946 864203.2556 499273.392 247538.0887 301465.9558 0 0 0 0 300.818_45.8 - - - - - 300.818 45.8 4 300.8361_85 266314.1867 0 0 0 496823.6483 453442.3625 499665.5061 490514.5578 480693.9605 542009.6156 526928.6758 368734.522 486592.5072 539173.2921 414544.3547 490444.373 455224.1523 502419.0669 490210.9266 496996.9722 466192.3601 577509.5695 333028.0385 489680.1379 456157.1833 483313.9436 480573.7155 422641.2723 395419.3583 502693.5173 500059.4469 436475.9907 503306.5657 562347.3762 511720.1957 456559.4255 499991.7777 492830.9097 389667.9734 425513.8203 398312.031 433007.7519 454801.5338 453261.4919 400368.0197 414745.6016 0 0 0 0 0 0 445400.0664 476358.7549 520413.1099 523758.4934 516128.4483 525917.8959 529329.5577 490368.5942 552190.2357 540473.0252 518386.9336 323122.5191 472595.2823 474946.825 499275.3345 426756.7674 442707.0897 441851.8311 464009.5568 448404.0159 402344.5732 373155.9855 518205.8397 482313.7651 483785.2786 449607.0685 483143.5835 365814.8204 477191.2513 513246.0092 461120.4229 400424.1745 485922.5883 423086.6869 441249.3005 510477.0466 470008.0831 454449.4056 490942.6719 396711.9169 435437.224 443117.8147 0 0 0 0 0 0 418799.9361 413170.7019 473497.6167 528879.2663 478737.1574 479487.4123 447883.3979 515237.8836 515766.9041 375822.1919 380747.1913 448358.7986 335500.5275 459055.3146 438958.024 548027.4444 483967.4096 486315.2812 459686.0861 452641.6271 436740.191 434858.8539 481261.932 473507.7496 413730.1211 410634.5278 456885.6128 475331.667 503186.0956 418224.8955 466400.3823 451427.7931 485030.9393 484439.0105 537473.633 452866.6613 471986.9739 460305.8803 498929.8659 464015.7791 371212.156 382927.026 0 0 0 0 0 0 458260.8826 515266.9279 519247.8201 642157.3767 458615.3009 505092.8595 496901.6175 527577.9557 555136.8063 448811.3252 464627.7848 468477.1852 568830.6748 533705.8214 608454.5504 454371.4251 421789.7623 513392.9522 481246.2572 472942.2458 482375.6933 386084.0809 343861.7186 411877.8066 357923.9383 328642.1969 390250.0194 459102.0818 367672.1823 361680.1624 547446.4958 382763.6954 403435.7724 367413.9882 434025.9006 381487.9638 416426.4646 414931.7252 412293.6167 0 0 0 412880.9757 300.8361_85 - - - - - 300.8361 85 4 300.8598_29.9 0 0 0 0 2139367.247 1682295.516 1254217.732 5111487.686 1228781.01 1044775.841 920392.6986 827316.0763 2629078.954 859798.0243 1315210.975 1714322.256 1709669.841 1885977.041 991786.1364 1429782.336 1507443.091 468710.56 1543403.775 1189159.439 1785933.858 1929354.073 1652351.821 1034194.892 703479.043 1369741.812 1639320.723 2529092.41 1631391.654 1175904.583 1644321.012 2208834.794 1553695.237 2028466.738 1770406.112 2706418.058 1313494.683 1356493.599 852185.3627 476937.8564 1900614.65 1209088.571 0 0 1821297.387 2953702.421 0 0 0 1422791.005 895651.6752 1047960.843 2544224.687 675915.3784 0 4576684.325 0 0 2705983.397 0 678905.1271 234710.3765 0 2063537.201 1382932.917 470712.3457 0 1144937.633 0 1326744.788 0 627406.15 902675.2473 0 0 0 2323958.214 0 1177214.045 2813846.88 3070774.401 2198112.779 1708040.119 1022241.448 3915908.651 956597.804 724423.7107 1258300.616 646954.2884 1780631.319 0 0 0 0 0 0 0 0 932058.2156 0 1205103.038 1071946.862 474413.6419 0 0 0 1767442.33 755217.0764 0 2399836.846 0 5320149.559 321622.5587 1394978.773 0 1139000.765 0 0 3655112.593 1507338.281 959406.6259 1379890.164 0 0 2058943.87 2478951.52 1194812.362 2504532.141 2502340.925 0 0 1094366.188 728046.0791 0 0 0 772199.4361 1880556.6 0 0 0 0 0 0 0 0 2731959.36 0 0 1036517.057 1918676.196 2615883.801 0 1427847.089 2532601.302 1159788.107 0 2881187.169 130586.9019 0 0 1388795.967 1238242.365 0 0 1716041.677 1442959.795 0 680807.9204 2761635.467 1977751.485 0 770639.0351 1775987.916 0 2025755.539 0 1786768.357 0 0 0 0 0 0 0 0 0 300.8598_29.9 - - - - - 300.8598 29.9 4 300.8755_25.5 5868257.896 2089948.297 1574592.119 1518592.431 6969859.095 6627279.308 6415219.881 6676248.506 5688266.49 7028086.469 4580084.661 5141675.614 3154459.402 5187797.153 5983165.153 4551415.817 3465527.575 4730977.693 6713674.451 5764788.374 4872880.457 7145334.907 5065599.989 6476838.968 7241661.988 6789020.726 5741623.632 5351450.994 7305563.836 5544457.994 6675181.502 6626064.066 5621509.004 6497885.658 7192264.29 5348988.856 5839372.356 6789659.487 5743374.435 5373339.5 6753291.281 6622711.728 7115501.777 6918440.112 6482006.448 7240786.201 2017118.205 1597335.309 2360121.603 4254545.996 2134894.684 3143305.365 4879384.528 5678947.466 6551956.509 6319934.645 5073778.538 6796547.739 6623448.18 6576663.097 6600864.734 5693012.896 7656880.555 5275505.689 4804692.877 4847261.423 5449507.115 5506398.655 4798975.579 6638473.8 5905536.214 6972541.569 4275992.714 4873201.814 6219842.783 6711923.428 6138029.366 5598401.123 6273826.353 5463621.475 6492214.54 6737837.593 7148291.926 7011258.395 5888937.808 4778097.224 4950645.252 5844222.242 5753318.532 6549077.897 6313101.366 6426313.343 6315248.778 5684973.606 1450154.869 1282343.203 2650259.442 3696640.657 882685.922 850103.8594 4501995.749 5582243.589 6451232.699 6346233.778 5540324.409 5721658.212 5636701.872 6857587.138 7651491.319 5508662.748 5726284.728 5246181.28 7120598.374 7156544.559 5423322.562 5801976.723 6381641.145 6630869.736 5482741.436 7942016.942 4689046.523 4591485.848 5897866.272 6420832.301 3392411.195 6460886.169 5769285.691 6232114.548 6692252.711 5325270.202 7554378.213 5078298.687 6153378.177 5494801.675 7523645.626 5883890.949 6837513.26 5851445.382 7402756.299 6499986.077 6124257.895 5260159.242 1336780.58 1294248.302 1275716.597 2528544.644 1674136.386 1794998.563 4939416.239 4350823.075 7140712.251 5533291.819 4005048.666 5712619.853 7093095.43 6347981.348 6827226.649 4946465.842 5301680.268 5873017.544 7358441.225 7542915.014 6979390.606 5581231.892 5355403.966 6553923.817 6201673.475 4380838.229 4154646.128 6231525.314 6548284.736 5907954.692 3721190.39 6924852.583 7669300.637 7835483.455 6296746.43 4994533.188 8684028.495 5855982.038 5749293.778 6968966.566 6081958.262 5678534.198 7019153.636 6240239.233 5447212.861 1800894.068 1664864.941 831013.4239 6012544.253 300.8755_25.5 C07557;C11058;C11059 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 M-H2O-H;M-H2O-H;M-H2O-H Multiple NA;NA;NA 300.8755 25.5 4;4;4 300.8828_32.6 22683696.26 8133502.179 12898492.3 12935327.54 26437906.48 25707214.4 29155747.42 24886945.34 24710050.11 26118701.01 24760924.35 24032874.41 18762403.92 27735160.09 23436411.58 20442644.43 19089215.73 23096376.68 25133341.67 26362044.8 24543680.31 27150087.93 22722088.3 29627088.91 28389150.58 25505253.48 25037926.51 22962670.14 26654613.19 26585206.89 25150383.18 27692091.21 22705413.33 26842223.44 27885817.89 23925810.15 23014188.19 27114043.25 24668924.7 28830348.89 27581712.09 26156325.2 22388717.21 26504008.63 26677379.26 24202517.19 14051694.13 13776013.04 9441080.243 8871323.605 12442816.3 12465357.87 24132309.97 24035807.29 27990856.67 24430858.76 27322582.37 25986521.41 27120653.2 25293544.22 26994838.38 28181086.72 29845509.37 27799617.06 26477978.77 25178467.34 24948612 23305918.62 23172435.57 27168625.94 25223450.68 27936047.83 25017665.73 23371326.61 27012009.14 25189198.89 23607413.79 24387255.01 25231686.54 24387179.73 26163746.68 26512291.72 24218690.06 24230150.56 26253294.28 21231569.13 25378293 27254715.99 27673135.12 26111528.65 26365271.21 23860992.01 24983276.82 25512905.95 11869990.4 11467819.18 7696956.872 9199325.177 13253598.81 14042713.68 25021792.58 24943922.54 26151992.06 25660612.12 23002739.8 28160733.2 27938100.94 30516193.18 30985928.88 21614889.96 22190324.25 23191676.63 25518275 22509072.86 24475126.97 24856947.67 28013555.71 26896357.7 25589688.49 28420884.24 26095055.51 25191279.24 26969918.8 26666849.7 16807625.91 22067208.57 27518312.51 25781399.9 20047374.03 17242599.74 26202849.35 23517266.61 23350773.11 26064721.37 27230261.26 25585998.66 26732113.58 26444448.13 26527948.81 28804057.71 26593566.1 25580907.96 13952793.75 13337930 8412579.118 9340430.54 14481788.52 15071847.33 26706539.43 25868635.64 28335552.45 27151206.25 25390907.13 27704105.73 28452787.54 25115597.8 27858100.05 24313459.56 22555949.74 25957714.53 29702307.91 26133030.57 25827576.65 26019300.59 24963817.97 26208827.41 24438852.76 24697048.1 24702209.91 22667866.38 20650811.9 24709843.22 23165171.36 24069165.2 21983385.23 22051684.55 23752265.83 22737296.57 19029546.11 23233761.39 26021119.14 26377346.12 26966302.9 28129075.92 27960277.61 23894047.47 25905752.6 13864417.48 14229243.32 9022389.198 25501942.98 300.8828_32.6 - - - - - 300.8828 32.6 4 300.8902_26.2 2559219.528 0 1695281.49 543179.8993 1748056.049 1821389.804 2031704.754 2592601.354 2450355.43 2466959.202 2788693.827 2210855.17 0 2051203.597 2269436.802 3395725.654 2980361.994 1600903.936 3100268.418 1801395.323 3238107.267 1429641.392 1548765.74 1811735.232 2487800.151 1795583.715 1728457.896 1863894.438 2909037.694 2699497.867 1092827.242 2510744.573 2105387.374 2188348.191 3019283.499 2166148.812 1888624.757 2659762.241 3138497.029 2476316.906 1930504.668 3788809.066 2064658.66 2711450.297 2298093.371 2726177.026 1490331.334 476525.3815 0 2181358.226 786409.7135 2998679.718 2048653.213 1767859.208 1381010.818 916136.6972 2998843.987 2092042.28 2554617.991 2685825.11 1645372.728 1943650.703 3150344.395 2597759.799 2715563.737 2469339.46 1669982.452 2112518.963 2420855.983 2763698.867 2017234.663 2316338.426 2465956.733 1469504.05 2172816.883 3147597.914 2015967.293 1134728.825 2822083.608 1666490.098 3105451.287 2442033.459 1236966.071 1180706.932 2390459.252 3347721.479 3052790.372 1621288.941 2163354.127 1438543.133 2454367.008 2572369.709 2881598.771 1911892.002 4769457.57 686551.8167 0 2691629.26 702485.9065 1629105.824 1851665.937 1949137.932 1949562.778 3133595.421 1606521.809 1047890.803 2842143.042 2437921.602 3905055.89 1487137.39 2497867.235 1298149.784 973246.2287 2516011.328 1587838.217 3321389.005 2367857.948 2362648.107 1668432.866 2149433.129 1886546.007 2333752.249 1556202.934 1985419.438 2773137.236 2988474.591 2971317.478 4839757.535 2404555.024 3390344.719 1369372.954 2029505.13 1725060.244 1636122.281 3577210.32 1747754.46 3130578.456 2388542.955 1608625.633 2329857.762 1338950.246 1820701.133 1681969.323 2314370.351 0 799069.8999 1176322.18 2478653.28 2115289.404 1200348.914 2132326.275 1727845.769 2379878.056 1234790.559 2208606.611 1544073.419 1348606.672 2344800.106 3298659.289 1766493.771 1766293.125 2403974.835 2759197.018 2002993.353 2396979.735 1676690.316 3872755.34 1715849.914 1617876.29 2305533.474 1760912.354 2495930.402 2887988.885 3415425.514 3787043.026 2168927.233 3125320.18 3410853.872 3524964.735 2867418.296 2955075.858 1867542.542 1871982.602 2462922.407 1789793.859 2551233.621 1470535.02 1267741.601 1030097.063 2185883.419 2100363.404 300.8902_26.2 - - - - - 300.8902 26.2 4 300.9105_249.1 0 0 0 0 0 309894.8255 225046.2044 2834042.37 5528164.078 5516424.05 5161754.882 4108477.838 5087537.718 7128940.032 11385737.28 5703391.463 7420155.009 3946473.5 7111615.483 10427920.81 9547051.7 5946066.965 15275279.5 7806475.32 5587000.163 7262067.166 13494961.27 11449079.76 8140849.764 2977614.475 8725369.185 12974552.14 5960337.405 12625371.74 6023897.991 5404072.19 8160705.908 13082846.24 2388034.228 5734294.298 14793707.86 12230877.39 5350895.694 9887011.256 7353552.727 3611403.946 0 1297111.311 0 0 0 386963.8229 1226419.271 1196388.359 1608392.563 1637801.26 2014273.415 6545327.2 2183086.368 6851650.216 3544353.154 13215134.35 4849711.976 17138615.69 18933730.35 18372969.92 15063211.54 4700099.559 7030959.296 3124642.142 3900561.055 6190156.57 11812471.84 11921669.62 9300168.612 5581941.715 3628164.596 3575265.232 2717916.488 3799203.421 7480714.81 10285624.76 6034591.965 5505512.75 2320896.152 8739984.116 2997941.886 8579905.324 4125817.504 5824416.353 4900970.217 3200380.572 7618850.394 11311557.63 1597262.1 1505537.057 1634959.783 1176952.555 0 388247.6743 353629.5905 532608.2019 930641.4161 1321158.533 3903051.952 6080355.814 5383319.795 2157000.511 5414129.336 8013968.116 2232589.24 13832418.56 4888791.352 8914577.143 10202218.09 3479378.745 14141433.33 2180025.974 2223342.626 9717726.859 13351507.03 13480015.37 15279036.55 13236653.83 8056281.732 2936372.397 13839316.83 9769504.936 7913290.866 2949088.7 5709833.05 9886775.74 4730493.098 10878562.93 8590074.288 8991050.246 2483240.736 2488949.493 5761739.888 7561725.878 11373043.04 11831484.19 1079109.125 589369.7191 1408746.363 471436.4848 833228.4639 731157.4142 513329.1656 497848.324 712142.6822 848811.0828 2473577.119 7322938.308 4811205.016 5927190.566 7733457.513 3468929.257 9789251.055 6871881.026 4943745.579 6140487.393 2548467.03 4878207.582 9544341.625 5120988.217 13557949.11 9575433.174 10017467.87 8031198.355 6803397.287 15264256.63 18095600.15 11199521 4553938.455 6829887.591 9996712.346 0 10843390.68 10772847.52 14509604.09 12361573.01 13756163.56 4117745.21 6813890.472 0 0 822476.3442 1006374.423 964902.2706 360935.2029 300.9105_249.1 - - - - - 300.9105 249.1 4 300.9514_179.8 276282.8764 147164.0993 186326.2176 223759.8498 435478.1278 550781.0126 612686.2151 932135.857 1065094.608 1061403.579 1044693.219 1122510.636 935218.2033 1124280.319 1182116.924 1219798.874 1256233.578 1194672.67 1242218.263 1127674.816 1234182.704 1140205.209 1050216.634 1160565.4 934195.7344 1023642.404 1071281.71 1098301.19 1109899.206 460097.0586 1132709.293 1047293.419 1167233.518 1060106.535 1108197.656 563877.985 1119808.348 1031574.743 1245742.238 1186836.307 1219102.363 1147852.787 1120643.164 1143833.536 1089632.049 1144277.429 252206.3045 292055.6523 207516.4712 862927.7786 649006.1893 688164.7206 935765.84 1181406.522 1297039.245 1395266.472 1595230.47 1515402.487 1611706.562 1665045.188 1573379.412 1553839.686 1409453.182 907479.3164 676347.3732 683899.8675 737964.0361 740522.2263 821606.7527 841808.2768 891640.3665 785676.328 908873.2714 754505.6764 891935.6349 954249.2753 851863.9367 638800.4898 885919.6182 902457.049 752611.0882 801363.1334 737813.3952 837142.0152 830503.8905 765647.9959 811429.0165 852502.5822 869233.0499 685740.9346 844514.7025 914089.4778 893500.9778 774029.7672 212634.2067 102595.3451 229342.424 438283.0934 287507.0637 477646.0067 585621.8348 362825.4125 682823.0861 1054279.636 901812.1803 973148.2258 920429.5292 1321249.49 1102264.284 1120596.489 1157922.562 1260387.323 1111665.631 1076054.313 1114428.293 1057528.988 881108.0914 968979.2824 740500.7063 969799.0731 1017232.226 840565.7165 1003118.217 1111435.571 1105418.372 1032983.224 1135625.552 1079131.282 1075837.862 1083668.321 1015069.664 964497.3281 893229.3284 805601.8064 955295.5828 1000365.924 859892.0385 992951.517 1013740.501 950810.3882 944940.9462 964470.7578 399854.0286 358325.3126 416392.7383 641150.3803 207626.3458 195181.3457 718510.4973 747815.8992 688250.9224 796138.9364 732092.7314 806410.4029 941686.6956 1075374.999 661459.472 849207.1353 1140350.3 923059.0049 988569.6963 1009080.03 1005526.644 1115004.528 1104462.232 1047227.519 1157349.251 692232.4949 908070.588 1255341.324 1236128.716 1172003.519 1279121.675 1152978.361 1130965.299 786971.4769 1212764.014 1052202.134 607697.8989 1100666.855 1139236.889 1066796.218 1132753.276 1020997.789 1238648.31 952752.4705 980192.7837 554854.1375 324834.4744 327479.4522 696667.331 300.9514_179.8 C19024 Chlorfenson M-H Unique NA 300.9514 179.8 3 300.9588_28.7 0 0 0 0 0 0 0 2560410.633 2024535.769 3277797.609 3426107.589 1386826.592 2694421.51 0 2704602.288 2938874.883 2857146.161 1482118.412 1518551.556 1187013.478 2183260.018 0 1981792.34 1617832.863 0 0 1926471.575 2265594.407 1587865.807 4041440.029 1515722.468 1283017.332 2701021.359 3631185.729 2492050.04 3631975.451 2302286.725 803613.3593 3854474.983 3657942.105 3267048.403 1604203.419 1895205.866 1023240.573 0 0 0 0 0 0 0 0 0 0 0 0 1243900.85 0 0 2610382.277 1593801.917 0 1663156.745 0 0 0 1280841.061 2702836.153 1977774.081 1689477.579 6979924.386 0 0 0 0 2447383.049 2352139.854 2463688.58 0 2020306.068 1314406.785 1014438.662 2025050.859 2491338.538 1794235.031 2944458.99 2363135.776 0 0 1527579.305 2219480.239 0 0 0 0 0 0 0 0 0 0 0 1378738.411 2566581.065 3508952.546 0 1932506.434 0 0 2839416.703 2146811.935 0 1815734.612 1778372.237 1728477.254 1649532.566 2676771.77 3199763.001 1064440.136 2758665.98 0 0 2050203.871 1957171.053 2387342.876 2597051.831 2476634.602 1299352.117 3468544.127 1777212.569 1999285.636 2582049.525 3397841.25 5244099.273 4608495.901 2182272.589 0 1793317.912 0 0 0 0 0 0 0 0 0 0 0 0 1668593.873 0 1972818.285 1340458.786 2008191.417 0 1611894.313 2787221.049 2694835.543 2115461.236 2483484.613 2602861.617 1755637.103 1495407.313 1983038.605 1991220.642 0 0 0 1119152.689 1898167.179 1754874.511 1252282.852 840686.7566 1965499.327 3001249.656 2688248.894 2387986.451 4076288.8 0 4726826.627 3014372.368 4661527.944 2127969.332 1337723.468 0 0 0 0 0 0 300.9588_28.7 C14760;C20344 Amaranth;Food red No2;New coccine;CI Acid red 18;Food red No102 M-2H;M-2H Multiple NA;NA 300.9588 28.7 4;4 300.9828_20.3 0 0 514600.5397 0 2239504.303 1187368.353 0 0 0 0 675448.8601 0 962139.2708 0 0 390864.3118 214733.1734 0 0 0 0 0 0 0 0 0 0 0 0 0 0 666024.8114 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2024828.63 517684.5364 0 0 0 1777223.001 372215.0075 0 0 0 524247.7078 0 0 0 130233.2708 542970.2355 272986.028 1145772.619 0 885176.609 0 144670.823 126227.1837 161915.5033 155724.7043 132628.0612 309723.1762 131112.6812 544508.0308 424487.5373 0 589712.9576 158440.9547 139193.144 137126.7641 0 1085059.07 0 291595.6102 140117.385 129971.4112 286896.0382 564421.0031 121025.7865 1270348.462 951107.3676 0 0 3020648.845 258116.0361 0 850754.393 376896.2505 298333.086 0 548605.6341 156206.481 498510.273 403577.8939 0 194520.3544 0 267940.1062 1487145.517 164012.065 316071.6015 0 789838.3308 412136.9728 124757.5084 597668.5195 0 117597.3165 715430.8617 667659.5191 555784.7914 298404.9648 1722292.411 0 120437.5727 1142861.549 246357.8759 151637.7194 602211.4882 1655788.387 1631844.208 0 271536.3227 135227.1603 678134.8606 0 0 624685.471 578313.3945 0 113278.3291 335744.0174 910631.1652 0 0 0 0 840821.3949 0 1603501.056 21683.03578 376664.3915 0 0 34439.68237 716461.0222 172460.2811 55748.8962 978746.6541 544680.1719 106728.4658 209899.9651 0 31869.43442 0 0 0 185427.1969 131777.7487 16889.56812 93681.88273 135758.8717 493178.0075 86457.53814 588546.4086 288907.2901 838413.0934 245730.6321 99826.89483 980102.8629 93426.64905 1595710.458 1582777.872 1114183.385 0 2226849.434 504449.8956 1306301.583 300.9828_20.3 C06640;C14238 Bis(4-chlorophenyl)acetate;DDA;11-Dichloro-22-bis(4-hydroxyphenyl)ethylene;Dihydroxymethoxychlor olefin;44-(Dichloroethenylidene)bisphenol M+Na-2H;M+Na-2H Multiple NA;NA 300.9828 20.3 4;4 301.0415_26.4 0 0 0 0 0 0 0 0 0 0 0 0 1210994.668 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 768334.9897 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210503.7274 0 0 0 0 0 0 0 0 79127.76006 0 0 0 0 0 0 0 0 0 0 0 0 0 0 884818.7471 0 0 931533.9562 0 0 0 0 0 93940.67361 0 496617.399 0 0 0 0 0 0 0 0 327727.3074 249123.6877 0 0 0 1000734.779 0 0 0 280080.796 406448.3488 0 0 0 0 2348642.268 0 0 0 0 0 0 0 0 0 0 0 0 0 149622.5906 247228.0105 0 0 0 220011.3826 211271.784 0 0 379044.1749 0 408607.0596 0 461602.9448 0 0 0 0 0 184863.149 0 0 0 754035.1237 0 0 0 0 0 0 0 0 0 1666125.741 43155.33376 143468.4171 160329.9544 0 0 0 0 0 45841.19716 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1021866.597 740759.8439 0 249169.9643 301.0415_26.4 C12120;C16606;C17879;C20288 6-Acetophenazine-1-carboxylic acid;6-Acetylphenazine-1-carboxylic acid;Carbamazepine-o-quinone;Nigakinone;N-Sulfonyloxy-PhIP M+Cl;M+Cl;M+Cl;M-H2O-H Multiple NA;InChIKey=GONNJNYLBPEEPH-UHFFFAOYSA-N;NA;NA 301.0415 26.4 4;4;4;4 301.0677_45.7 370100.1902 330078.7453 0 272483.979 0 0 0 0 1565503.27 583566.1994 0 0 0 0 0 643267.3338 0 0 0 0 0 680438.6556 469657.8157 0 0 0 1007121.728 0 0 0 967858.8903 0 479394.1424 0 537403.4311 0 627655.0051 509106.9855 508040.2991 0 1082822.033 0 0 0 0 0 286415.6015 0 0 0 0 716868.385 0 0 0 0 0 862296.347 0 0 313733.399 591618.5232 1264198.002 805360.9695 0 778415.8675 0 662826.6876 542103.8425 0 414114.2701 0 0 0 370660.2226 834637.6731 593888.8971 0 0 959826.9826 0 0 0 801568.4591 0 0 1292249.703 634169.4634 803965.3401 1064728.793 0 0 0 0 0 0 0 8841.25393 587410.3058 0 0 0 696437.0525 0 818045.6915 954514.7909 1415917.56 717422.476 0 0 0 0 586661.1851 0 645682.6439 697160.8857 0 0 1158044.632 0 0 0 1095346.617 194944.04 0 445075.7543 558146.1747 461252.9599 1128999.48 0 731090.6562 570099.4656 725303.5775 723637.8286 0 1062907.915 0 857766.8449 288136.3079 764562.7403 0 0 0 0 0 0 118537.3446 0 0 0 0 0 556358.1005 0 0 1124975.172 0 523801.8234 0 788005.386 0 571387.7683 0 463170.8201 527539.72 0 366676.136 0 0 674499.7652 0 811167.651 658134.359 0 0 0 0 1357036.248 1650654.659 0 862878.9776 652941.7226 665954.6298 845737.3482 607849.7965 0 0 0 432201.8547 125834.6355 264898.4161 301.0677_45.7 - - - - - 301.0677 45.7 4 301.0758_176.1 321203.2858 452515.5368 0 172282.4639 205041.9931 246981.6628 231856.9343 143430.2283 151654.7372 157778.6161 171344.2657 214831.8185 167969.247 149489.9719 237846.9448 172319.5696 212429.5448 184483.8396 161765.8787 234619.7091 192428.2965 217981.964 180259.8682 225776.0789 224187.8912 204587.1285 181067.5568 183895.2665 171655.8256 158170.7849 170770.7268 196103.0396 201622.8314 193190.8825 196303.6023 0 231787.8409 190261.4519 198526.4253 204993.6917 202613.4895 198266.6854 205854.7997 199573.0617 199384.0146 186651.3239 263270.2625 210142.7465 0 0 0 434075.2855 310522.7288 254341.4582 215159.5604 208853.5467 200040.6849 203724.1812 250961.8836 252388.0889 223192.2312 235974.0038 194219.9048 0 213442.4462 166513.5815 189651.5366 157074.0801 130495.2455 188023.4879 269480.865 130581.1301 193060.0286 193507.6697 182169.4528 170332.122 165362.0913 187476.371 149804.8282 119370.439 146402.1197 175531.7567 194458.4732 181145.1991 182390.6708 202603.6326 206895.5506 174459.7893 180978.9242 159858.5349 147164.9603 192434.8347 213536.1385 170249.9966 0 229460.3632 179629.6391 301156.149 0 235336.2373 234714.4274 245433.3118 194459.1124 221734.3742 173254.7516 221255.1771 219713.4919 178975.3113 191065.7544 206550.9312 178454.8435 156061.4317 179316.9399 160532.8688 180923.2822 162906.8437 164142.6681 226090.2537 139257.2016 220902.543 200980.7798 223252.6727 190090.8518 201480.1537 216425.6031 265528.87 188679.3982 209580.6496 187678.3576 214632.1675 254236.7832 208713.0505 295084.5601 219414.051 182059.1401 146781.5145 208093.5334 217201.9484 225756.8792 227466.398 189616.2402 191865.0277 146704.4761 0 0 403962.205 310370.7561 219837.5531 238897.1578 187924.1275 190639.1175 194028.3256 237108.4091 183307.1565 159081.5652 171124.3185 163228.7835 150019.7363 188607.4043 183154.778 192066.8166 225721.1097 185076.4939 168805.3185 196730.0512 186840.008 196017.334 189814.1384 206230.8984 202601.961 167963.5163 130217.0035 214334.4575 249123.663 220183.0738 218118.3615 225416.3528 256163.8079 221773.8275 252381.5215 225033.3037 258550.1003 187110.1482 184297.4549 154743.4694 164434.2235 207359.5021 185366.5307 242747.2219 258439.4561 279998.9091 301.0758_176.1 C02419;C16938 Hypotaurocyamine;Coptisine 2M-H;M-H2O-H Multiple NA;NA 301.0758 176.1 4;4 301.1202_216 301166.8027 1293063.672 1168490.058 1249016.702 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 89916.12172 0 0 0 0 0 0 0 0 0 0 0 0 0 151246.9311 0 228446.1322 0 0 959705.1248 973492.7626 1063783.293 449188.3209 1204870.844 1607182.99 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 1694137.615 1939341.006 862120.1174 777330.6354 916034.1796 882367.2395 0 0 0 2706778.171 0 0 0 0 0 0 0 0 0 0 85641.45765 0 0 0 0 0 0 0 0 0 0 84163.43603 0 0 0 128721.7513 0 0 0 0 0 0 0 0 0 0 0 0 1028335.363 974431.7419 823116.1975 1181256.99 1874949.151 1475220.845 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 1821946.797 1867716.843 1788138.012 267064.3966 301.1202_216 C20137 N-Demethyl-desepoxyansamitocin P-3;N-Demethyl-desepoxy-AP-3 M-2H Unique NA 301.1202 216 4 301.1416_251.5 2640214.72 1316846.459 1073617.914 1413612.238 290937.8199 807983.2459 0 0 0 385722.9115 0 0 0 0 0 0 666547.7579 0 0 0 0 0 0 990266.0216 854983.9061 802726.856 0 957508.6105 2106389.29 0 0 0 0 0 0 531902.0084 78390.46115 0 0 0 0 0 0 0 714878.6521 766575.2801 1653444.696 1467646.604 1435245.348 889339.1771 1461920.714 1412009.823 741158.8263 1016618.478 0 0 0 0 0 0 0 0 909425.8529 1920169.211 0 0 0 1979770.212 0 0 0 0 0 0 0 0 0 1750892.714 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102697.8702 0 1646667.053 1620694.264 819069.5122 873137.6538 1249082.444 1213560.921 259556.5503 0 1062404.272 0 2357384.865 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 537863.3955 0 0 0 951007.4266 0 0 0 0 0 1923163.319 0 1004492.946 0 0 1705580.688 0 0 0 1076985.341 1552773.419 1220068.756 1464893.495 747433.2723 1640208.959 1287431.539 1223964.762 0 720404.9367 0 0 49430.01093 0 0 0 0 194188.4173 0 0 0 0 0 2270138.894 0 731153.2439 0 1778687.693 1778142.602 0 0 0 0 0 0 0 0 44623.19707 0 0 0 0 0 0 0 1293370.252 816998.423 1361714.853 976804.4966 1017468.295 1619579.67 301.1416_251.5 C10302;C10719;C14243;C18166;C19934;C20201 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-H;M-H;M-H;M-H;M-H;M-H Multiple NA;InChIKey=HCZKYJDFEPMADG-RYUDHWBXSA-N;NA;InChIKey=DWONJCNDULPHLV-HOTGVXAUSA-N;NA;NA 301.1416 251.5 3;3;3;3;3;3 301.1642_211.6 1764323.484 1388985.6 0 891694.1507 474986.7975 417138.1681 568984.6196 598239.5854 724089.2409 912866.8836 869581.1235 686545.4049 928769.7353 750263.2899 776178.5684 862321.3321 795951.9186 754563.4927 924270.4782 960845.8997 767580.3743 742364.9451 765924.7488 1021655.381 461172.7512 513413.1072 874223.8261 1031084.548 770189.5643 1127172.439 894272.6926 859754.7966 994009.2792 1192574.07 954996.8654 1126854.9 1115615.92 950660.0113 981828.7412 982182.6154 851894.367 831587.9938 1080670.848 872867.4138 573538.5376 588697.9376 450800.131 713609.1946 908848.5162 328877.6121 200956.4241 533470.5825 427383.9253 402425.8689 709604.4846 642040.7346 668323.1332 647523.706 898029.457 590051.274 672940.9012 595752.8232 656711.5067 546274.8078 960613.3412 749041.4296 878252.8855 763534.4504 859493.5169 907329.059 1331133.64 921189.5862 501403.2548 519612.4106 1261370.295 1104220.777 887274.2406 1252566.575 955689.0619 1171006.001 1089211.146 1033298.279 1347210.407 1106471.248 1083249.565 1162001.604 1127305.848 1196927.244 1129938.202 1009324.45 1119124.573 1087893.399 886434.4751 840384.9264 952871.1054 626370.6603 898954.9577 866765.0484 642346.009 617503.0329 507931.8251 469693.4069 1144950.734 1050766.664 931029.9049 929482.7682 1045143.394 1197675.01 1093008.845 1095529.024 760482.7222 813507.1203 856709.8766 762476.85 758903.9617 986482.0425 904090.3276 809698.8775 931888.9184 1015832.027 324794.6965 329907.1195 980130.2074 987172.9022 977752.6403 1026423.892 991619.0956 974833.8187 1007169.826 892178.7743 845428.0639 1084057.468 1177548.55 1126814.146 1272257.759 1127071.698 1512646.545 993494.0257 1149454.702 1182819.701 682723.599 639334.4443 382229.103 485868.1 958326.1628 708965.1912 1179470.939 509363.9295 489912.2988 678173.0396 843607.3018 1031918.745 731002.2187 708527.9909 643032.0131 776974.0697 1508487.033 1396659.837 944333.703 806225.1237 744181.3823 789653.7665 738263.3899 887795.6604 1127882.199 932203.7311 713146.8359 579847.904 584807.4361 628678.68 683325.598 722246.6499 893053.6272 1102638.443 870087.4936 815943.6005 721750.2964 890425.0886 1184425.134 1153147.748 906151.3995 1150226.557 1278917.318 874364.762 780067.3837 653008.8962 708632.9546 635957.6416 552616.5106 766174.3784 1063022.23 301.1642_211.6 C13870 Tributyrin;Glyceryl tributyrate;Glycerol tributyrate M-H Unique InChIKey=UYXTWWCETRIEDR-UHFFFAOYSA-N 301.1642 211.6 3 301.2015_168.8 248955.2251 582368.389 324476.7176 331006.5487 170538.3502 107146.8777 0 0 331936.371 0 0 322196.2933 255966.1789 0 0 151269.8457 317228.8951 207949.3774 210277.3556 253620.9084 202703.3207 184408.4096 288159.4295 373943.0115 394563.7393 313092.4288 265601.9622 209274.7615 266170.0869 70680.44335 205639.7723 197897.8579 262829.7877 319910.285 283872.3759 97156.78194 239055.0134 325438.7829 213192.1918 283677.1168 333394.3295 287031.1058 160827.8136 281998.3211 333741.2566 206152.0572 365981.7008 825221.6887 502268.2151 318305.8576 351144.6102 342045.6743 211335.1758 271168.2451 348669.8269 86872.14819 289472.9626 283021.5394 235750.1548 321077.8326 265771.2437 367158.1588 1196221.332 160360.8542 300036.9462 141218.8437 150274.6689 309148.9156 344397.1411 246259.4265 185964.3136 222504.1414 232639.596 202844.2297 281390.494 242449.3572 313500.3751 127719.8951 172335.0303 196291.6896 301759.6556 205214.6021 233946.6667 283137.2651 243705.7262 183531.2087 264862.0519 192451.5431 325548.4553 237404.1162 313110.2304 241679.9529 257436.6992 243088.4268 300296.4698 300651.0947 290077.0854 253197.7291 752588.0102 227196.2941 213438.4767 214360.134 255866.2012 243045.6165 175840.1417 342168.8077 216563.0371 290048.445 422373.9842 172746.7321 170829.9423 218129.3805 310522.3065 249502.2964 239867.8966 377181.9652 331561.9612 295741.9304 305963.455 348295.0183 294124.4591 290928.1164 245540.7277 175329.2009 134859.9135 212184.6572 395552.8092 316253.7146 263778.5037 242371.4726 297149.1338 141264.7883 238654.3699 323268.0615 282015.6025 290933.1953 338073.4936 252697.6233 192004.6967 291313.4382 213461.8398 279086.0731 263528.2815 0 259234.2118 650796.5386 260740.4551 266121.2927 314048.3051 293280.592 405422.7743 266698.0907 61770.30745 238546.1319 352586.1718 424304.1918 219346.0115 427201.4225 278053.3475 307079.7344 312520.6202 261471.4762 292737.1747 219807.0024 327185.7989 244015.7363 312150.634 237759.9112 284152.8982 362006.647 162098.4799 264144.179 240993.9337 374998.6825 245786.2247 260985.8694 220589.8663 205654.2844 227691.2143 275385.1205 273410.2446 303223.598 199346.6165 305730.7021 203427.6538 275290.3861 345280.8093 256589.2995 257501.2111 301982.727 263261.3591 301.2015_168.8 C07785 Emedastine M-H Unique InChIKey=KBUZBQVCBVDWKX-UHFFFAOYSA-N 301.2015 168.8 3 301.2156_222.9 61303753.97 205666255.9 185464296 185744678.5 57655.51972 0 0 0 1087385.432 0 132711.2965 539032.5767 91032.61401 0 0 0 0 0 0 80979.82548 500313.464 50641.22467 0 871173.1845 107774.7925 203909.8698 1543662.753 135277.381 0 5377.533661 216259.3819 0 0 365077.266 582567.3134 0 87803.82502 0 0 0 67986.17086 138542.302 0 24319264.25 63189.53397 0 172229099.3 168003229.1 189051746.3 135775167.7 188476086 189697822.3 2394467.918 2354770.521 2018013.506 2041654.793 3393917.447 2281345.741 2201018.851 2248401.886 2386536.079 3775665.528 3001126.765 2164438.935 2447880.042 2274686.647 2901862.579 2728794.407 2157810.97 2342429 2491830.416 2415996.689 2599156.97 2519534.723 2235347.939 2117499.84 3394071.676 2246764.792 2109178.89 2100453.974 2546186.309 2031523.066 2205184.454 2021675.743 2453831.309 2765394.839 2847921.972 2499093.692 2418644.055 2142535.203 2301288.711 2073154.696 2366080.899 2681382.366 220467740.6 218535008.7 142564909.8 157585113.7 182598008.1 179382493.5 1829268.135 2111565.867 1473026.899 1884007.424 2568143.213 1669241.799 2415422.376 1656354.654 1799340.287 2489300.731 1763052.601 1668142.656 1502505.498 1870944.816 2770658.796 1791734.621 1779288.732 1648350.1 2200151.546 2370328.762 2378546.749 2347313.919 2371712.082 2999844.369 3880747.827 1693471.293 2099407.353 2549873.069 3059370.323 2635572.2 1729634.676 2335481.952 2092712.977 1914878.536 1675261.901 1976571.599 1630887.725 2080536.478 2595673.332 1782372.326 2040690.768 2024984.224 206103368.8 200471320.5 178765922.2 159873486 171291339.3 168091544.6 0 0 28243.74888 0 6599868.206 24107.80847 0 237868.0762 0 0 3646041.656 17426.37007 0 191814.7106 0 227123.7834 985981.1125 545572.4296 1709206.737 206217.5807 182062.5101 0 0 0 0 0 0 628288.9333 0 622120.0842 683208.4145 0 0 0 0 1029835.974 0 0 0 195060326.8 192420241.4 190421704.8 66724937.31 301.2156_222.9 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 301.2156 222.9 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;2 301.219_189.6 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 166216.8073 126043.9405 0 0 0 151652.7945 0 0 0 0 104658.2753 0 0 0 0 0 201085.7732 0 0 0 149402.6824 0 0 0 0 0 0 0 245863.7156 205844.8734 0 0 147174.8383 0 0 207205.0378 66241.67203 125569.0393 0 0 0 0 0 59850.35179 178051.0527 0 0 0 99672.67202 204194.2825 0 0 0 0 0 0 0 0 0 137641.1028 0 126333.8292 280462.2303 261405.4083 0 180329.9331 0 0 0 0 0 0 0 0 0 0 0 0 151939.2881 0 181144.1317 97432.93159 132072.0145 175329.3473 0 169709.8229 0 152306.9904 133054.5491 125204.3719 117951.1967 126252.1179 159790.0887 141708.3348 0 0 132247.3246 163449.1573 0 90730.74885 186316.6527 0 158978.7495 189578.2187 0 0 299979.9463 233037.4199 391307.5352 152882.5462 0 119412.7793 108921.8533 331068.6878 0 0 0 0 301.219_189.6 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-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-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 301.219 189.6 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 301.2367_254.8 414073225.3 260533162.3 254564199.2 243135519.3 34117325.84 33918000.53 20499372.71 18750339.01 22393821.1 22806414.49 24792578.27 23479320.95 28465537.2 17955543.31 19221221.85 19874565.27 19609591.05 20950601.78 19053998.97 21519403.62 21602982.64 19413382.96 23158915.11 28249992.17 33887970.92 35028249.49 23112000.3 21564771.28 19946646.12 36334774.34 20019597.56 24800114.52 23874616.41 23465042.85 29667093 39581791.8 27155684.08 26229313.16 18664865.21 20325341.41 21936894.85 28587072.39 25303635.8 25142687.54 41749854.01 41202469.31 277698194.1 271508738.5 222911064.7 180843434.5 323219287.9 326235290.2 30249403.9 30530253.77 30753290.56 24743877.74 27270787.82 15261770.62 24094747.96 12910115.6 17281149.9 21576879.01 35595411.91 49797677.45 35820245.35 25106580.76 52026987.05 58896309.8 22313362.95 19162393.27 25000597.21 20123210.84 40680005.47 40170216.14 27902508.01 25731504.65 19358784.19 49490638.89 22882056.09 38750438.71 27316098.27 27211355.64 31219676.37 26519410.93 21561995.06 23187151.74 21802026.49 30481461.48 24725692.63 25021993.53 20224066.08 32544873.93 43207559.67 41378491.09 360124869.8 356831878 196902800.4 237705040.4 326947008.7 326730623.1 30214590.75 30743393.7 23492191.13 25049039.98 25313307.77 22482392.12 29672166.32 26515857.15 25810341.65 28445405.63 20056793.88 20670601.19 23191798.84 20684583.66 25660319.47 29832365.96 22103687.12 23290728.62 26046032.69 24993078.32 35057430.84 33583525.77 25361146.89 29952451.46 29127325.11 24081446.6 23870614.83 33638346.97 38422811.23 25748176.93 23870665.78 34242269.45 30583219.32 26306708.85 31892654.67 32059755.41 38024420.17 31322116.81 28536068.29 33132225.14 39159802.31 34800358.07 322967079.4 324914478.1 248226178.5 191670173.7 273619942 266885650.7 22660355.32 23476512.3 16635635.59 10638302.9 39527002.51 13107643.44 12519521.09 14609034.81 30480555.57 47949977.01 32330258.26 25079143.06 15098264.72 13137606.98 32066178.35 74115489.39 24726295.01 40491876.64 15869411.51 32834231.44 32166950.98 13216404.33 17205009.03 17509668.39 16892626.76 20118182.58 23793355.63 15145599.93 15019781.71 36463103.32 18589438.16 18542991.51 17977977.89 25252372.88 18734011.5 31590970.19 30133551.69 29444693.98 27982521.64 314147182.9 306419401.5 216565050.3 325422819.1 301.2367_254.8 - - - - - 301.2367 254.8 4 301.3101_216.6 0 1491173.747 1350279.059 1264795.796 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 138150.7834 0 0 1066630.562 1163436.229 1185204.829 634539.6849 1285573.798 1201269.072 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 0 0 0 0 0 0 0 971304.8963 1198771.449 922365.8562 809554.9568 1011293.742 942408.0597 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1127376.55 1106334.484 966555.7463 1003390.505 1181190.528 1174394.399 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 1301351.853 1384240.104 1329611.48 134612.6394 301.3101_216.6 - - - - - 301.3101 216.6 4 301.3321_251.4 2531156.513 1035906.608 1257785.298 1202676.326 389409.9155 206528.6901 0 0 0 0 0 0 0 0 0 925901.9653 0 0 0 0 0 0 0 0 553914.9081 1327141.754 0 0 0 0 0 0 0 0 0 1230847.803 0 0 0 0 0 0 0 0 369458.7763 318600.4971 1134458.409 1092148.341 929774.5733 750052.1869 1640445.251 1518847.749 0 899697.5354 990198.6748 0 793172.7531 0 0 0 0 0 2544088.344 1076735.46 1832183.441 0 258767.8662 2353442.485 0 0 0 0 0 227289.209 0 0 0 1486913.633 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1641362.159 1695866.206 829134.7614 1103093.845 1688474.787 1649045.702 1393819.896 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1217108.898 0 0 0 0 0 0 0 0 1696118.329 0 0 0 0 0 0 1452588.862 0 0 0 2021586.315 0 1516782.836 1689223.492 1145212.812 877184.2465 1315945.581 1411505.967 0 2035537.168 0 0 0 0 0 0 938194.8277 2561614.623 0 0 0 0 0 671727.1162 0 0 0 1261325.403 0 0 0 0 0 0 0 0 0 2230179.22 0 0 0 0 0 0 0 0 0 1683850.766 1607926.51 1066858.424 1874358.52 301.3321_251.4 - - - - - 301.3321 251.4 4 301.9101_209.6 326822.6295 226897.3185 0 0 73797.84801 98638.78812 335700.7774 704789.4813 452205.7094 240021.9184 464897.8228 446801.09 376198.1651 391662.4777 525483.9136 530856.3888 387352.2243 704684.7689 522954.2576 1875020.359 350559.7064 490421.8285 573175.2847 647028.1894 1203438.558 296900.2172 661164.8465 293843.59 443294.4431 489377.14 629416.5427 560541.6154 557005.7465 363474.8815 386875.9047 349915.36 541665.6277 1296425.092 982024.4935 637035.707 532081.28 429437.8307 843270.8613 521880.834 1026270.584 302967.2032 235209.5326 0 76736.12584 25961.02111 0 26705.95873 156288.9762 72794.11367 231765.2726 380187.5881 392716.1958 229880.4242 335885.6913 160419.3537 321102.0627 852576.3265 361295.9331 1119968.518 268513.9978 1373270.887 841546.7794 942843.5997 547537.6878 687122.7099 1375295.047 1238559.342 775561.7783 659944.2746 481471.2426 544701.2298 267573.4108 316661.2179 475345.4855 606729.1516 839042.8337 564198.5102 941832.8973 412571.4014 316502.9225 294315.2324 785260.0517 485200.8297 706025.3874 228770.8254 1386751.41 1107957.356 574560.2772 666652.9997 146783.5966 159896.7033 93129.10438 0 0 136883.5954 0 0 0 296787.9813 383192.9914 455697.3179 238280.4183 553256.3968 1023847.714 415444.6505 746271.7061 838317.2483 356731.5915 986874.1931 1231831.498 699177.6583 772372.7302 387375.3504 481205.7982 841866.1462 892736.1075 516057.6789 1207855.448 309234.7351 322721.0927 779915.1612 907418.767 1256252.486 218800.1241 606117.0628 629162.3188 799217.8439 625033.0008 935735.9959 168296.6004 711817.7845 580684.9615 327791.8128 1261109.83 675441.6568 682975.9043 592297.3046 234947.4731 0 84840.36706 0 0 0 0 150500.3471 123271.2046 489353.5456 422879.8142 448718.3863 606199.7076 382624.4548 406542.641 200155.3258 515377.4126 352658.1927 321638.856 568309.6292 695707.2986 735606.7419 1044864.736 1275164.306 488178.242 1074850.98 587449.1735 1193085.683 937685.5991 839486.4746 503098.3072 586760.7568 357494.5929 1020421.418 158954.9154 974882.1094 1206586.767 898985.3432 746983.8809 1127051.071 1262815.266 559906.575 336772.1586 818296.3541 841452.4427 216420.2231 0 0 0 301.9101_209.6 - - - - - 301.9101 209.6 4 301.9808_21 1129762.291 1159120.207 769014.8023 799267.3627 1238281.254 1326361.75 1027603.707 1137524.582 1268835.937 1098821.474 1139863.943 1084367.021 1040575.434 1101570.593 1098640.663 1063126.803 1046787.859 1009951.659 1126222.255 1053264.575 1142754.798 1314912.003 1072630.249 1083163.15 1191333.099 1150509.629 1091127.033 1152392.344 1264070.715 1154451.607 1176289.144 1115796.989 1191846.05 1119021.759 1119772.891 1107447.682 1137993.662 1169464.125 1052833.504 1066687.798 1146651.307 1149356.2 1168944.958 1105291.619 1204038.582 1218051.662 917110.0256 1837426.421 3074581.136 997291.2579 1012794.359 1045975.513 616467.2125 580065.8821 833516.8501 619307.55 993369.226 644250.5696 612797.8133 736674.0643 598049.052 818859.7127 1113223.815 1054535.666 1108151.594 1096974.381 1000842.347 921107.4124 1392070.585 1435642.588 843614.1474 1768349.023 1240938.481 1265594.175 1244926.339 1521124.914 1038002.465 819486.8464 1175475.508 1111014.17 1376503.436 1096443.319 1480554.257 1881022.264 914306.7924 1450296.168 1433974.68 1276436.027 941057.3804 1411986.75 1430339.083 1435189.807 1625611.615 2024541.588 1775892.418 1849621.102 1670547.301 796982.6351 1432736.769 1428302.364 853407.6333 696632.5682 1366807.07 704228.603 1472077.87 886382.8828 1189774.592 1214047.434 993607.9108 1289621.492 1348129.481 551038.1056 1397159.513 891893.9451 757072.9953 1154268.651 1506999.424 942532.5259 781813.3468 866897.0578 1319888.753 1480266.215 817026.1035 948468.5066 1261180.686 1065705.364 707528.9013 1147813.656 1639774.03 1098430.021 1829942.33 1003850.523 1789480.989 1291779.76 2435390.573 1055291.397 1065105.13 1228190.579 1163289.004 1340615.657 1480164.195 1304861.105 1604566.226 1420371.545 600296.9398 916288.5109 1318359.099 1037183.331 970223.5573 636441.4743 1008807.116 146505.8031 566645.5598 670257.9863 985539.5073 1052704.612 1309844.754 1168918.27 1006438.894 1318781.608 2038596.708 1711367.462 1516422.023 1148988.285 1003721.213 1036781.553 991009.4189 637267.736 823102.579 1286389.583 1118453.128 893200.5677 803789.5757 1304900.017 1460480.059 1365520.182 1142822.419 1026047.061 1894956.986 1221323.202 1295087.542 1917719.657 1102767.976 1232186.026 1834496.249 1508113.996 1530408.254 1552779.512 1381179.667 1224719.069 1277582.048 301.9808_21 - - - - - 301.9808 21 4 302.0499_19.7 0 0 0 0 1050773.21 1006868.764 0 0 216406.8389 524243.6808 639689.9131 853599.3966 489355.5683 26870.84726 0 367086.6436 0 0 0 1252630.694 41674.60366 501463.2965 0 32157.54665 883511.89 928208.1774 67604.05091 0 126864.5463 594083.6746 15523.07512 22183.01879 296259.0672 0 21358.73952 551439.6292 312590.499 139861.1543 0 232476.5419 0 374598.592 195502.9168 86446.30444 820501.2427 948843.1621 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 690080.4886 238061.464 947074.4693 0 0 0 0 149910.8755 0 0 0 0 0 43969.25483 0 0 0 0 496680.4544 0 0 52399.61387 131382.591 0 461792.6412 57093.29566 0 0 104998.091 0 0 505401.7405 697673.654 0 0 0 0 0 0 0 0 173940.1741 0 395626.7993 0 139695.3667 0 138780.6364 232261.3775 205406.2841 0 222481.9304 411293.2913 0 0 0 417378.0855 0 653645.6751 0 0 0 0 225683.0781 292534.5499 0 227140.317 272684.6981 232291.3921 231445.0623 0 177051.8906 0 360464.0967 478904.1118 0 0 0 131499.6486 1251921.663 817596.9939 0 0 0 0 0 0 0 0 57750.29347 0 0 0 88023.27846 72749.8394 55588.09645 153211.5144 0 85152.96749 549507.0444 943552.9765 578760.1671 171209.9675 159690.3117 399395.7928 0 0 0 281347.2955 141683.5083 21653.18253 0 136046.4313 472454.5595 1614004.4 246802.2456 0 562664.492 105242.3608 193320.1577 158076.4577 63461.96736 93932.5785 948381.7347 1350671.739 375369.4641 0 0 0 0 302.0499_19.7 C03539;C11501;C20775 S-Ribosyl-L-homocysteine;S-D-Ribosyl-L-homocysteine;Ribose-5-S-homocysteine;S-Ribosylhomocysteine;S-(5-Deoxy-D-ribos-5-yl)-L-homocysteine;9-Riburonosyladenine;beta-Citryl-L-glutamate;beta-Citrylglutamate M+Cl;M+Na-2H;M-H2O-H Multiple NA;NA;NA 302.0499 19.7 4;4;4 302.0977_21.6 0 1357698.783 781170.2665 419027.4091 1831211.399 1849055.609 69484.1947 105581.6925 478845.6623 356688.9284 358649.5561 1123061.418 622859.6692 409526.809 164418.2441 343512.1781 248475.4322 17725.90835 173432.477 25154.96427 313289.0906 308319.0926 180624.4343 311800.7387 1553261.52 1569257.834 306352.0598 387301.6648 281637.6464 776899.9284 214154.3062 296311.0754 576938.9633 178354.2225 226134.7811 908277.7828 742990.0154 336051.63 62500.1925 469498.3597 155800.2787 405878.6281 262665.4831 185727.8736 1522277.283 1532219.414 391115.5265 561452.5026 392609.8566 1597547.941 1160921.447 0 125513.4509 124599.0889 337302.6423 124271.8338 164885.9184 183767.8917 314191.6682 457215.2199 113782.8992 316559.6159 1302547.531 315102.9804 168817.8583 151941.5037 443523.8831 278773.71 483027.1915 486796.2664 124712.5454 619792.9443 143983.9918 0 722903.5851 353170.6977 220354.8792 176366.6827 197450.9938 682559.4173 258053.2528 271259.9594 498247.4467 1314760.578 139885.222 1128427.739 483940.3336 304273.3711 314622.315 932047.2873 165954.6057 528718.456 1057109.328 1085281.317 0 0 0 875594.7571 0 0 76986.92619 838788.3004 650796.3969 149890.8749 476694.9588 91443.88376 334962.2128 154898.7724 201129.2897 2425710.989 681670.9477 66791.28089 872012.3131 241645.372 207100.7578 126880.4682 206670.9131 417693.3684 221886.5915 294701.95 381269.4274 613252.0927 147792.3782 258602.2736 1007264.136 473637.7458 212318.8448 383426.6606 1130740.981 806456.5007 844033.3285 264464.7635 835004.89 182602.5205 1477668.157 272961.6605 191257.6663 196323.0868 166479.0954 356947.6424 848844.8711 827922.0391 0 0 368037.6851 0 0 0 0 0 144294.0962 0 0 0 412498.5376 404676.7951 318179.8772 218263.7823 61456.50955 834858.8588 1102015.809 987350.3963 1251300.432 538638.8022 394950.7249 894141.4456 101997.1345 0 0 466960.0867 674657.572 170704.0322 0 684632.5158 601050.0859 1949781.153 727776.0923 57366.98256 767792.0828 632731.6986 626637.8501 614971.4544 230283.0452 445756.4981 1606949.289 704160.2072 672167.5025 0 0 668037.9779 0 302.0977_21.6 C18659;C20026 Fenamiphos;11-Deoxytetrodotoxin M-H;M-H Multiple InChIKey=ZCJPOPBZHLUFHF-UHFFFAOYNA-N;NA 302.0977 21.6 3;3 302.1534_25.4 0 1882387.676 1498780.296 1525128.408 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 874545.1146 0 0 0 0 0 0 0 841221.3778 0 1689399.817 1745072.636 2372974.991 2727634.4 4447406.398 3701092.808 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 9434890.072 0 3281000.025 3940514.81 2088195.481 3284271.303 2739181.414 2977589.271 0 0 0 0 0 0 0 0 0 0 5945278.369 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 2569230.748 2848547.934 3217047.771 1990060.752 821893.8115 1486124.276 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12020561.28 0 0 0 2210873.703 0 0 0 0 7551684.938 1365117.331 0 0 0 0 0 1515571.112 821047.9427 1616878.076 1225902.395 302.1534_25.4 C04211;C15028 N(6)-(Indol-3-yl)acetyl-L-lysine;N6-(Indol-3-yl)acetyl-L-lysine;alpha-Ethyl-alphabeta-diphenyl-2-pyridineethanol M-H;M-H Multiple NA;NA 302.1534 25.4 3;3 302.1678_210.7 0 0 0 0 0 0 0 0 154762.6288 221093.7038 0 0 0 67060.73649 322108.6986 0 0 287011.8426 0 116826.9495 544309.125 0 0 82740.94612 0 0 481079.7336 108341.5181 172579.6019 120954.3796 122684.6873 95411.79158 0 130403.367 78180.34221 122030.1514 70911.20822 129186.3874 0 85044.1574 0 82463.98775 91037.4183 0 0 0 0 0 0 0 0 0 898001.6362 0 0 0 0 0 0 0 0 0 0 0 90480.69552 0 118529.415 0 113773.5261 232144.2635 217531.3455 0 0 0 222863.2573 170543.6463 0 106545.2999 145647.4967 165896.498 122158.631 145687.6703 203325.2984 124749.0726 180381.9479 146057.3881 180731.73 236658.2047 0 231559.481 130864.5205 186443.3275 117326.9258 92832.20998 0 0 0 0 0 0 0 0 314753.543 199732.9127 172525.968 158865.0876 186859.6588 365849.4178 290931.7277 240757.7085 118932.9847 98252.24556 122070.1783 0 78042.97289 167461.8631 147682.457 172063.9308 201894.448 0 0 0 0 150649.9226 0 243140.5557 311510.9629 118028.8784 194849.0745 0 0 0 234171.5989 173955.8981 231448.1866 244006.9447 508358.7635 72701.53483 0 207039.5341 55399.2691 159891.7752 0 0 0 0 0 0 0 0 247767.9684 0 0 0 0 0 81813.69714 108912.8971 0 188568.4918 297013.3105 0 0 0 292951.3302 0 0 0 0 60766.02944 0 184936.8322 0 0 162831.3057 0 0 0 0 0 122556.0673 301591.9842 115161.6467 0 0 0 0 0 0 0 0 302.1678_210.7 - - - - - 302.1678 210.7 4 302.2187_218.3 16064388.47 49772546.15 42816089.83 44846101.21 0 1591590.468 0 0 1884914.226 1545851.463 1645494.855 1787522.771 1550644.56 0 0 1590753.097 1522751.925 1560756.728 0 1794226.892 1695133.366 1642585.139 0 1877871.065 1718059.402 1670608.799 2028156.814 1583491.926 0 0 1688049.914 1582648.309 1543850.955 0 1755714.857 1521179.161 1603876.958 0 1509133.013 0 1528377.24 0 0 7345207.017 1563313.504 1565791.885 41781334.24 41216875.03 45669235.9 31570300.89 40366570.35 41084790.26 0 0 0 1249873.862 1676666.341 0 1552166.342 1190674.164 0 1504969.683 1375899.146 0 0 0 1599293.934 0 0 0 1413425.758 1238174.887 1210015.672 1212588.625 1155997.297 0 1505217.256 1160230.122 0 0 0 0 0 0 1289175.28 1739899.993 1485274.348 0 0 0 1210244.827 0 1256283.134 1198606.063 47547978.5 47493478.79 28627029.09 30192086.02 34618995.53 33720193.56 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 38981676.87 38373169.46 34010815.47 30659129.47 33580427.98 32822311.77 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 38002393.78 37826330.42 34975488.9 12419420.7 302.2187_218.3 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_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] 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 302.2187 218.3 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;2 302.2372_249.6 0 0 0 0 0 0 6046.775185 2843.638847 0 0 97376.54838 0 0 66628.61244 6312.246741 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24484.64073 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297819.834 0 0 0 0 0 0 0 0 0 0 0 27422.00114 0 0 0 0 0 0 0 0 0 0 0 0 0 0 36803.19066 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20795.62124 0 0 0 0 0 0 0 0 14942.11102 25089.63538 0 0 0 0 157915.0701 0 0 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1223387.954 792544.5294 787633.8616 1137653.005 1225501.054 1301279.833 978539.5462 1024750.361 1138000.385 1276341.03 1382462.816 1132196.308 1314396.39 1145045.254 1305577.568 1057768.967 1174321.932 847489.2514 1190962.725 1035980.773 924485.6611 1111592.809 1064119.589 1150752.065 1010422.348 1642554.262 2052957.855 1163076.377 1126113.101 626732.2922 552743.3697 859253.8792 880511.8591 1059049.694 990345.7666 976958.6402 1073633.665 1108176.618 1086476.648 1206247.736 1047819.585 1196521.942 1131646.231 1010352.285 1029574.618 1061682.414 1203288.664 1087156.321 1095897.668 913773.3457 905801.3504 969969.0688 949711.044 1247703.055 1079730.491 839867.6966 930064.5898 1114125.44 1086392.026 1013009.28 1085810.461 1100365.438 874856.0106 1015199 1072081.475 1034139.821 1059067.225 1103466.445 1097849.705 1025785.847 978492.6239 1156095.571 777695.1685 2006590.079 1012492.138 925663.1674 903019.1474 771432.9426 717412.044 1339636.289 1134809.549 897088.9272 924094.7325 989665.6838 888858.5945 1411404.735 1359143.439 850679.9427 1012522.913 1029183.757 1142188.43 964910.3623 801647.5656 988874.1191 923483.1066 912746.3832 890844.0219 923025.3576 1078725.176 1434911.851 1237257.992 1177780.01 1248481.576 1334927.102 1016802.908 1540807.136 1046452.346 732229.97 725256.9914 1345178.906 952543.6532 1278688.02 882850.1882 1059666.071 860914.5562 759881.7808 999582.5624 1610686.916 1907736.08 1132309.535 302.863_163.3 - - - - - 302.863 163.3 4 302.8727_25.7 4444578.791 2515867.491 1859514.715 1783233.837 5863870.423 6173742.095 5728814.444 6371515.185 5323068.727 6974791.681 6524788.956 5164847.027 3892200.959 5456787.474 4622316.637 5569618.857 1776536.432 2679448.63 5302130.748 5585070.984 4461572.805 6617758.943 3861373.971 5043163.608 6009027.403 5921396.073 5116535.047 4189665.891 6473998.367 6429211.259 5837192.3 5714780.971 5889308.874 7514190.617 5713162.552 4930165.713 4838579.905 6666147.211 5570558.513 6374465.701 6499267.616 6311909.968 7334040.914 6985090.246 6105277.506 6050430.72 2017103.619 1837331.93 1514944.22 0 3276934.958 2498407.082 4802706.37 4370077.579 7051735.612 6020269.401 6695959.671 6123940.288 7842140.218 6125572.198 5851505.652 5861209.663 5440424.188 5126509.482 5772467.707 4892385.148 5748286.882 4777481.468 4045191.614 5875439.793 5869231.024 6195350.823 4570631 4376954.623 5910931.79 6395155.116 6051341.296 4931971.36 6109845.463 4126208.395 5510221.376 5661032.044 5713688.805 5420168.034 5907750.059 5280947.398 5131165.131 6321963.339 4877077.528 6276647.289 6323281.738 5569260.163 5849992.133 5968207.486 3889255.03 330193.1073 1761558.109 1725390.119 1004979.562 1644626.303 4455050.705 4195038.071 6297176.917 5169926.539 5229410.736 6316248.674 4956047.833 6865620.9 7114533.555 5193772.083 5426954.91 4532083.599 7523950.405 6574639.512 5141756.471 5163097.552 7260901.961 6515051.822 4969975.446 6370398.394 4457541.687 2912921.317 5591335.95 5739934.424 4629547.94 5656522.205 5757396.281 5233028.648 5465122.215 5403618.11 6055161.453 4987833.037 5635458.297 5961030.713 7096610.933 5533462.445 6274338.155 4791253.216 6852333.282 5587460.296 6287548.053 5030428.358 651959.1536 1013036.197 2728932.417 1668575.17 1266189.672 1554860.89 3949352.415 4351370.157 6446623.822 4915683.06 4564658.205 4739064.665 5847814.267 5723056.109 5885410.636 4464906.341 5037240.117 5377552.229 9046931.845 6893425.377 7172320.205 5031953.519 5112592.447 6368603.521 5055929.401 3801804.91 4028018.024 6592935.448 5516941.242 4947029.494 3609590.396 5881946.631 6093548.165 7896884.022 6223478.045 4482615.326 7475585.656 5627607.845 5826963.546 5906218.568 6211434.208 5686892.218 6898077.46 5223252.883 5627895.805 1476430.043 1764870.739 2967017.803 5057119.02 302.8727_25.7 - - - - - 302.8727 25.7 4 302.8884_156.3 573770.0966 686090.0109 0 0 0 0 740008.563 0 535496.9373 498869.1307 0 0 460903.1475 0 483029.1386 0 429630.9886 391701.7684 0 251443.6994 0 510803.575 553697.4469 356080.6171 260234.0005 292798.7498 342908.3185 367537.1411 253028.9241 277556.2806 269134.1006 592120.9264 367316.0724 430860.0197 338807.8446 0 0 457764.5596 678339.6969 360135.3413 406505.2046 0 479985.6446 295211.3892 370800.7236 0 366861.8439 443920.5584 455959.9001 376115.2434 220256.7892 271760.6725 557900.3859 482809.0204 483340.3406 641341.0688 557567.6972 596909.1818 534620.1027 506218.0741 484711.5016 612286.8796 469198.236 378462.1908 390792.4445 640799.3638 581308.3068 450130.374 435478.0963 549643.5871 502451.2519 522531.9075 649814.2475 650189.608 464362.7313 336004.5341 366350.9604 466335.0734 503252.9525 419159.3538 455769.8451 435864.7857 443321.772 426949.4066 479896.7664 381949.5696 523624.3804 475651.8693 507695.7258 400353.1869 537061.8343 431826.4501 437235.1915 334826.7177 261312.6971 0 194940.7226 98827.85868 153912.0659 165959.8649 471576.082 608888.8695 425973.831 505579.4594 460065.5519 520399.7289 551810.8344 498628.7848 479771.3281 358795.0656 390408.7327 556181.8048 289344.874 367908.8623 544653.1624 458365.956 617811.5633 482725.4757 477296.6011 528187.2642 788200.6758 792331.3814 522669.3068 502738.421 0 389403.3171 568468.9445 328720.941 245866.5635 335656.4605 391785.265 464389.5783 455967.7441 580081.8643 369665.1976 515992.534 560403.0718 510202.523 407377.3388 517640.7502 512208.5489 456955.0474 247711.4272 290606.0792 270185.423 260223.281 158300.4969 196774.2972 575178.5963 627852.3637 439930.7524 640468.2752 581660.3504 618854.8719 515494.1234 499948.2688 478371.8081 448115.5062 550866.4212 536979.7668 475234.2025 436575.5491 416751.7647 465094.2875 425625.8346 519788.1456 539331.9215 726017.3538 731327.5784 320951.6634 269282.344 367841.109 549434.0543 360980.1331 353769.8813 366234.1041 407371.9725 502651.5185 592358.3232 410540.6435 439594.6303 433963.9563 407801.0109 457650.4855 349876.9107 485900.6901 479160.1976 174786.1499 345422.9438 280000.4673 293576.6075 302.8884_156.3 - - - - - 302.8884 156.3 4 302.9096_178.8 319749.9622 473493.4306 351347.9152 0 209349.2022 249424.7123 388721.9871 542414.1568 474193.6288 571887.0452 570623.7403 507421.6431 483840.1483 501192.3854 582915.3873 575352.9524 477451.3929 530759.9112 589367.2343 441942.6489 478004.4757 526972.0602 582338.1292 554890.3613 481622.2154 491002.807 487508.3022 523754.6865 472294.3966 276915.8188 522333.6528 520976.0054 436430.689 502800.0404 527819.3737 239448.2889 376290.3004 514486.1266 548720.6573 518756.0087 571443.0458 452104.5143 504065.7039 440512.7706 504995.2722 349593.4397 838491.5488 121285.5006 72152.07973 549443.5751 125916.0153 447032.9511 441769.3386 551584.6051 516414.1184 661358.0263 522810.8491 686233.5789 692233.9324 647544.4619 708060.3548 661031.1716 536699.5373 481980.5374 0 245594.5832 340335.3248 451699.8561 473096.3173 320840.6833 475134.5463 442792.4069 448460.3044 411445.9883 449076.4519 487606.7543 392456.1264 344961.0435 277876.4257 413174.8255 451679.4277 429381.1506 332829.1992 421104.017 402851.2257 435703.746 390455.13 439790.0885 419246.349 437835.2207 289049.1228 379276.1725 357389.7588 411174.1585 462211.595 509950.8306 542046.5109 610488.0741 363862.2453 329203.3774 415835.2749 244222.8782 378595.8209 394756.9377 572868.4247 593001.9 398557.2839 403939.5001 503144.7722 436680.1094 302729.9633 337545.1694 555364.5671 377144.9696 623594.3653 505394.9983 501206.4188 324957.3265 467139.9484 436902.7609 444691.5414 603888.9112 467826.39 372282.4074 583116.4183 505810.9626 594524.2891 317156.0871 369763.3116 304544.1303 496887.6244 553039.1861 507095.0263 461916.8838 497790.287 548224.4497 564650.0154 365385.0363 619280.7956 367082.6528 509344.0467 225660.0198 298635.4279 308482.3274 419276.3244 448561.6568 327836.3301 248367.6387 374139.528 491058.7991 458663.7327 722898.673 496886.397 618782.9453 486392.1459 459921.4781 612474.9907 396043.3268 584748.5665 577897.9316 431848.627 530709.2729 560451.6037 339901.6027 558021.6423 427386.5149 437644.7316 528716.9034 494094.7591 331693.6039 0 315814.9824 193333.4864 0 0 0 373340.2596 0 0 0 349120.2069 0 0 465130.3144 436767.5586 0 0 528450.7017 336544.7418 378446.4938 239897.582 302.9096_178.8 C07459;C15229 Dichlorphenamide;Diclofenamide;Ziram M-H;M-H Multiple InChIKey=GJQPMPFPNINLKP-UHFFFAOYSA-N;NA 302.9096 178.8 3;3 302.9182_108.5 3636407.845 974338.0781 188770.7825 949405.2668 1494539.5 1575628.096 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1639710.891 0 0 0 0 0 1234083.649 0 0 3425501.06 1927518.605 2824504.5 2293081.895 2221803.369 2437666.897 0 1673091.481 1539949.198 1594553.178 903076.8758 856316.6345 1147116.368 559572.3124 1774169.422 1079234.798 1294017.346 1574864.617 1882203.996 2804815.839 1897973.813 0 262793.2047 1921965.583 273988.2359 3067040.242 3801650.272 3799528.66 1233168.592 1656907.245 2790283.421 2711042.45 1510499.847 0 1706487.478 0 0 0 2295448.815 2105875.379 0 0 0 955836.8672 0 0 1326883.692 1153437.645 0 1357566.063 1515967.778 2062665.937 0 1335165.032 0 0 1298884.362 1214509.998 1209781.341 1010135.902 1016954.313 1065862.495 2732593.126 2823507.863 2105996.919 2714808.028 2483785.639 2671550.061 0 2615973.503 0 0 0 3097292.273 2098183.267 2377811.828 3009271.579 2842265.811 0 2475163.101 0 0 2044126.104 1423011.037 2938461.582 2801136.372 0 2263190.797 2755516.451 2531781.444 1729650.197 2154689.304 2347938.216 2697998.248 0 2973838.019 2268527.895 1369514.346 2766979.964 2859203.588 2368728.253 0 2830356.775 2943748.786 1464267.415 1355568.109 1163015.072 648407.563 670726.8273 0 2584437.002 2642171.308 1804273.961 2830730.63 2618708.077 2832724.874 2316797.992 2206230.165 2026638.114 1865949.694 2652121.612 1902953.74 1953831.798 1755849.128 1689127.507 0 2064959.552 2230670.184 2546639.907 3302323.422 3364410.06 2115776.606 2120156.39 2568731.423 3398780.484 2309409.994 1985445.285 1914434.95 0 2830377.825 4254456.669 2576957.934 2475275.314 2637706.409 2394512.937 2402944.827 2345652.799 2722159.662 2727191.17 1154058.352 959570.6202 880454.4753 1680719.147 302.9182_108.5 C14532 Fenoprop;2-(245-Trichlorophenoxy)propionic acid;245-TP;Silvex M+Cl Unique NA 302.9182 108.5 4 302.9675_175.2 200041.2912 260660.9802 76840.29476 163790.8059 274725.758 235792.2364 316492.4694 447107.2644 664598.5141 757462.0651 160657.3088 816947.3896 565516.3681 649754.0066 1011520.24 447164.9934 1102897.611 1075122.009 727950.513 1045031.224 1051239.129 1049509.981 1058419.873 1046605.845 513467.0007 402440.7901 920814.431 644684.1595 1005939.385 161967.5813 902280.3234 915928.8501 655158.565 964734.1218 604097.7818 282996.4526 924150.6598 764820.8559 1045446.6 1030034.328 1021635.055 688117.5275 745444.9161 544623.731 417737.2164 473964.0616 151189.7586 269014.5751 158683.4447 44259.17284 242155.3533 273063.9714 577645.2588 490535.5066 227361.2538 1013767.132 547659.6929 930179.6053 1090481.743 1027572.801 958435.8612 1287917.838 1507443.802 596449.5935 413146.7238 479291.7782 561741.0588 603074.7367 735668.9098 786073.0989 693966.4542 759471.0234 656441.5577 721708.549 775782.7848 780594.1804 735147.2135 679245.4896 743979.2604 675698.2212 678546.9397 710672.258 325735.3452 711433.3051 548611.7775 766434.8038 648092.645 775896.2548 732491.3054 716213.2305 677313.3963 454406.3803 247217.1809 625253.6969 0 65321.38397 0 441562.5239 0 0 220374.259 137790.2102 234546.4121 572804.0655 666358.4365 797908.0077 757132.1598 776416.4858 704451.4239 914447.9486 929674.806 917687.4974 901488.3562 827751.9498 738732.1091 919322.6384 799575.2787 795140.6311 764337.6764 936189.5262 724286.8504 743126.2448 829099.3171 791980.7089 903175.1847 0 823223.7059 855714.1876 621485.3067 950695.5526 743416.8124 826160.1146 776040.0052 710226.454 905837.7893 737582.4115 746424.466 692206.3763 990689.8017 837524.3793 655145.3926 0 0 34087.62768 306442.3245 0 0 0 324620.2512 281048.394 608785.1231 406311.738 625373.2085 729070.1395 731232.8036 742745.8796 566690.4392 380903.4065 787534.1858 794764.7272 795449.4255 591070.1383 622189.0442 0 713491.6671 979792.5689 1003073.898 755795.5644 761763.6932 646200.2425 834673.7652 850073.9307 898480.6775 919029.5528 923599.7557 772932.0425 827854.5183 836493.2877 705084.3005 791783.4364 864419.7083 779799.6304 921643.1351 799781.0935 869186.0489 673883.7696 538610.6746 0 0 0 649171.231 302.9675_175.2 C06368 3-(Hydrohydroxyphosphoryl)pyruvate;(Hydroxyphosphinyl)pyruvate 2M-H Unique NA 302.9675 175.2 4 302.9807_19.9 0 0 0 0 285889.8121 209721.0794 0 359424.1541 141342.5282 148829.4464 131091.4736 177126.3448 365213.9077 132695.3345 129443.0028 198521.0702 139138.6331 125041.7052 157103.4252 486262.5769 135409.4157 175320.3781 0 136244.6464 203900.0151 175249.5888 121199.2876 131753.9197 214512.1374 156118.2382 144382.4918 145527.269 199366.4587 114346.6463 143069.9563 0 153015.0249 152878.8915 132375.3163 125906.8853 154436.2577 136761.2203 0 553240.7342 193877.4552 164620.7116 0 0 0 397635.7049 1742752.761 0 52018.03019 146164.1386 212822.066 103114.1247 125938.5286 632593.3461 0 0 0 61157.13241 73436.82804 1351224.699 116575.1276 458592.1402 102370.3539 1479459.724 0 466328.5042 78492.25755 412811.2112 103045.9133 145368.3386 136483.0321 142601.1669 101449.8069 75513.89673 143440.5977 91550.75152 117913.1367 108676.5311 368213.4329 126682.2995 92934.0301 99506.70298 103910.3344 183008.5513 94189.89875 111257.9137 110665.1093 173250.2204 204849.3178 121397.0405 473990.1018 552161.012 0 0 0 1095073.815 638660.7258 61608.85422 94426.44407 131516.2837 738963.5129 136727.3098 112726.5592 109045.6697 117323.6376 2097422.342 165086.3574 49018.62453 153027.6851 83137.89531 116294.9419 79803.56141 156168.8427 113669.6379 373353.5855 103063.4445 100084.486 86334.55349 99832.36736 96987.64274 128343.7188 1404525.816 102044.2139 249173.956 179740.4322 441216.3153 148090.7197 171460.3131 86378.22251 108873.36 0 146844.3242 93360.74793 115945.1595 120414.0274 121177.6974 578786.8449 83173.60495 628584.1537 88800.23963 0 0 832454.9936 1245227.198 82403.42926 64308.48377 89448.41058 63697.45328 254804.9518 93878.24633 55944.56419 112497.6281 543016.5067 59947.92339 97933.56208 105293.5299 418834.4365 331572.896 221775.2088 156851.7307 111693.3842 360796.8229 81730.70038 97629.39987 59457.5836 188894.8408 180857.2732 68840.60896 51002.74008 193889.1626 123418.2421 236017.2525 137899.5024 120960.5898 234676.6657 186720.2433 134306.9246 154450.9059 133163.8808 113139.5078 250365.9154 150862.1165 83021.49553 2211930.474 2203708.353 0 133438.8175 302.9807_19.9 - - - - - 302.9807 19.9 4 302.9856_19.8 0 0 0 0 548549.8788 321843.387 0 0 0 0 97544.93292 219238.4169 0 0 0 41345.33582 485214.9974 0 0 0 0 55736.52441 0 0 270474.2025 219243.4038 0 728377.5561 120950.8346 0 0 0 26428.65519 0 0 0 0 0 0 0 0 0 0 0 190916.7024 187607.9103 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76987.52084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186245.6556 207439.6235 0 0 0 0 0 0 0 81766.96755 83384.8181 0 0 87518.83599 0 118392.1361 76977.23707 0 96862.39972 94502.58895 0 0 0 0 88068.91356 0 0 0 0 0 0 302.9856_19.8 C01119;C04371;C06484;C19226 Oxidized dithiothreitol;3-Mercapto-2-mercaptomethylpropanoate;45-cis-Dihydroxy-12-dithiacyclohexane;Oxidized dithioerythritol;33-Dichloro-44-diaminodiphenyl ether 2M-H;2M-H;2M-H;M+Cl Multiple InChIKey=YPGMOWHXEQDBBV-IMJSIDKUSA-N;InChIKey=KRHAHEQEKNJCSD-UHFFFAOYSA-N;NA;NA 302.9856 19.8 4;4;4;4 303.0104_103.4 366546.1564 0 0 0 997022.316 1037244.582 636363.3095 447497.9096 501382.6796 543471.7814 275432.3231 285892.5842 420101.4178 444150.7057 619298.0665 530714.3581 396561.6294 620848.779 483880.2752 446999.2323 512703.5934 523825.7198 714061.5566 387018.4103 595692.2054 775464.3635 500545.6651 381333.8882 512362.9777 268574.4426 402175.807 568223.3756 454181.495 534004.0333 553909.8286 357404.784 401251.0753 580053.7889 528882.837 541493.8753 388301.9845 284886.1162 553235.1476 515681.1324 753129.5457 611124.9995 0 0 0 0 350357.899 448337.1628 1130748.364 1113352.874 534600.2085 613089.6604 600765.6473 574522.2774 528309.8301 444970.1616 601296.4822 484722.5399 589096.4252 0 328551.4009 412426.0047 340871.9446 532005.6462 362823.2158 434775.1656 526946.4706 434934.1322 824549.3258 844348.2395 469405.917 497649.6169 544484.2103 396537.7013 488215.3897 469227.7104 303875.3031 310029.8975 451667.5766 360503.691 311459.9663 284251.4419 497130.4521 412515.4234 580404.673 294671.6406 637604.2684 442760.084 609721.3975 757924.9656 246212.0551 193892.4825 0 0 190040.7369 0 776353.6724 873218.3471 251741.5756 542962.6533 260732.0353 462852.4446 425504.6956 607483.4368 613936.7722 140336.8745 175488.859 415934.7681 505085.8953 463587.2392 380286.4561 446288.6804 563829.9579 570970.6817 446724.3137 253087.2625 853448.9247 823215.6826 515114.4409 601174.6542 421469.0715 543233.0835 572372.394 645911.1112 328591.1782 324842.5047 661917.1355 604520.5554 437366.2772 603029.0588 468869.0691 496305.3512 492606.5978 439500.6292 418852.3983 807798.2841 827409.327 719385.9021 136946.0811 93905.11058 0 0 0 0 688563.6776 835272.8871 592828.7184 457171.0778 466051.0785 572715.0702 405840.4367 378684.8328 613907.9873 325631.7796 344657.2707 387698.5879 406940.2434 718127.293 252364.1153 327635.076 303526.9161 391798.8088 359123.8925 664249.277 565133.782 441370.3632 488533.0432 498897.5025 570957.7094 473052.4764 683742.4771 590446.1634 477151.8344 388503.7034 407473.1039 667446.8711 602563.4531 449355.0721 487455.6728 634483.0883 587481.5609 848982.7176 646613.1063 0 0 0 382687.1109 303.0104_103.4 C19016 Sulprofos M-H2O-H Unique NA 303.0104 103.4 4 303.0176_63.5 0 0 138146.8141 321336.5455 0 395682.2966 0 0 345708.5785 0 0 330699.4326 800664.9573 0 0 249890.2548 0 0 127274.9522 232703.5421 311721.0792 299896.4738 173659.4459 328040.2939 455652.2068 786060.3095 181605.661 150267.2715 254044.9965 0 0 0 260453.4501 261205.616 0 312958.3458 490405.9868 180392.1666 0 229568.2174 0 0 0 0 0 0 199794.7044 207658.8313 0 116077.1053 194763.4982 211080.5877 0 0 0 0 229854.4422 0 0 192189.5143 0 0 308820.1581 0 0 0 0 194014.954 0 189844.4441 0 0 0 0 162753.7388 0 0 0 619463.9284 0 0 0 0 259309.2075 0 894830.1366 0 0 0 0 0 307516.4206 0 0 183654.7984 191173.3863 0 0 202939.5687 242654.7524 0 0 0 0 347503.3053 0 271921.0832 0 0 345559.3846 319428.38 0 0 0 0 0 220752.2912 0 241176.5367 0 0 0 239522.4494 0 292706.2732 0 212038.7578 1140916.711 127166.0961 263293.5141 0 0 272123.638 0 335295.9988 0 226692.8885 0 0 0 0 0 175589.8183 191193.761 0 0 197160.9113 179266.426 0 0 0 0 0 0 0 0 0 251344.4354 0 291595.0533 163482.618 278039.6336 0 0 0 381329.6909 0 0 0 0 0 0 0 0 328157.4654 0 0 0 0 0 429406.457 0 0 0 289118.0516 0 0 248600.3518 399639.8173 17632.17177 416503.9267 303.0176_63.5 C12119 Phenazine-16-dicarboxylic acid;Phenazine-16-dicarboxylate M+Cl Unique NA 303.0176 63.5 4 303.0472_20.2 0 2104245.942 0 0 313799.4692 308784.736 0 0 391801.97 113765.1007 134151.9253 311686.2416 159881.3747 47526.09976 69449.3305 30068.8858 94764.5659 0 32063.44789 0 276530.9138 1962289.643 24009.80679 368649.7036 389910.4596 244239.6183 0 248775.6745 36640.76936 148722.3553 97390.15194 153725.9358 336643.0269 32619.74825 40698.59462 317801.5306 330574.1334 49676.80068 0 125734.2577 13881.74974 184726.6323 32944.29397 38109.58969 234223.089 296515.7924 0 0 1927728.535 1584856.075 0 0 0 0 12782.54032 0 0 1277632.687 0 115853.7591 0 17329.30112 139067.4627 153183.5133 0 0 0 0 46356.16133 0 0 41471.49204 0 0 196180.9539 0 0 0 307830.1337 71232.66173 31878.93571 0 19852.52506 140103.8024 0 97026.77718 33428.22651 286027.8612 0 21002.58808 0 55677.12971 45938.66823 35996.46142 0 0 1868513.935 1260753.31 0 0 0 0 120130.9558 134689.9511 191577.2061 0 1373636.106 0 0 417409.2845 409047.2278 0 141233.2378 0 0 698618.4249 313723.9337 87950.3899 77592.63402 74068.40825 0 0 0 97643.72264 140129.0319 197747.1966 0 102520.8712 190377.5778 197270.3052 120532.9671 100130.6708 151380.2691 0 142396.5305 89113.6826 360781.4593 88169.94994 0 81704.19395 0 104425.3447 0 0 1378259.346 0 0 0 0 0 36016.34574 0 281676.1571 45645.62832 126330.0936 80195.8194 0 80871.50686 0 126678.8355 0 125654.6025 141585.9813 73341.74484 308643.5679 120860.1867 0 0 0 88306.22885 1035466.483 0 0 100966.5813 986553.466 316192.1808 88813.2399 54750.42349 206127.1913 138545.0932 160641.5064 104060.4876 0 0 157189.8255 98621.60616 109771.1364 0 0 1611240.557 0 303.0472_20.2 C00294 Inosine M+Cl Unique InChIKey=UGQMRVRMYYASKQ-KQYNXXCUSA-N 303.0472 20.2 4 303.0815_32.5 0 0 0 0 36239032.51 33934484.26 0 0 15296977.98 12186381.19 22534046.71 31113949.66 11966942.82 9828807.003 11322470.88 16596807.11 19365792.48 0 11805402.72 548588.3925 12716053.91 14690124.47 0 3705552.997 29697577.64 28440204.35 4919007.029 15082043.39 17758002.96 16228218.76 3200593.607 8744974.875 21673220.7 2516401.157 4763235.871 7907913.987 13787386.21 6204665.443 385348.4485 13437113.93 4467217.076 12033805.84 0 1034092.692 30960962.72 29776935.3 0 0 0 0 0 0 4837200.879 5666359.764 14720534.52 0 6716008.631 8789152.162 10871916.05 13817149.34 5998787.078 7333919.682 27290509.99 7373797.788 8301237.359 5311095.674 0 9819884.368 9478622.817 7889765.273 1415964.25 34348390.53 2768702.442 1891281.048 23237398.2 3572706.37 15102062 5980668.765 18171612.25 11182029.79 3854145.086 9102983.377 10451243.31 29929943.58 8344243.348 21430596.4 11232638.43 18914783.62 15712250.73 18703267.63 0 30506267.16 22197878.92 25975345.7 0 0 0 0 0 0 3858770.872 2834465.667 8588796.624 7149998.104 10780176.14 6185844.721 11352115.71 9711513.064 8234198.417 23967054.29 21298853.63 2269207.726 10885436.27 12603160.62 8345761.673 3507303.762 6927122.746 15931741.19 2825089.559 8050622.971 1916234.193 3044592.772 5505655.422 4673654.934 35804064.44 10044765.64 2388440.046 7599086.6 54276857.25 25388703.54 30158918.6 10699970.85 15859092.27 7077851.998 25592357.22 11349073.56 17529704.63 7880260.187 5543622.242 3055515.731 14827919.98 14327199.72 0 0 0 0 0 0 1292243.981 1246284.12 9888098.408 1306764.725 3153478.617 3112403.496 5206874.084 6764250.891 5864477.496 3769348.63 2306277.989 10184411.54 33005562.25 40407891.38 26365752.1 18205046.34 9151069.433 5562410.769 4277126.516 863869.2871 989479.903 17643171.83 24569299.55 3418932.316 3859765.975 23686078.55 23209728.6 36748524.94 19594834.25 3680019.07 7743104.454 25122623.6 15968327.43 10147266.7 11354664.16 5526999.464 25416068.58 12168069.2 13951681.3 0 0 0 0 303.0815_32.5 C12270;C19013 N-Acetylaspartylglutamate;NAAG;Isospaglumic acid;N-Acetyl-L-aspartyl-L-glutamate;Propaphos M-H;M-H Multiple InChIKey=OPVPGKGADVGKTG-UHFFFAOYSA-N;NA 303.0815 32.5 3;3 303.1343_232.4 7919905.704 25885297.42 19369964.51 19960823.69 164306.1397 186674.4127 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8663812.962 18223417.96 22634275.99 18606410.87 21642677.3 23442719.09 3119102.623 3116331.295 0 0 3075986.946 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3125504.313 3129088.67 0 0 3085124.498 0 0 0 0 0 0 0 0 0 0 3054304.643 0 0 0 0 3078935.434 0 23141941.87 22516722.23 20042850.65 18910274.99 17649588.72 18609828.75 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 19319040.33 15005916.83 19348188.1 18896092.12 14819289.61 12903164.32 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 19834075.07 19957086.51 19678159.3 6005983.406 303.1343_232.4 C09357;C09458;C09598;C09615;C09659;C10281;C13715;C14551;C15308 Berbamine;Gyrocarpine;Oxyacanthine;Pycnamine;Thalmine;4-Prenyldihydropinosylvin;Miltirone;Diethylstilbestrol monomethyl ether;Mestilbol;3-Hydroxy-1-methylestra-135(10)6-tetraen-17-one;1-Methyl-6-dehydroestrone M-2H;M-2H;M-2H;M-2H;M-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;InChIKey=HGNHIFJNOKGSKI-UHFFFAOYNA-N;NA;NA;NA;InChIKey=FEFAIBOZOKSLJR-UHFFFAOYSA-N;NA;NA 303.1343 232.4 4;4;4;4;4;4;4;4;4 303.1373_26 0 0 0 0 4015108.807 3771430.063 4419745.955 5860557.497 7379111.993 1157075.688 5037957.783 7253615.98 17465580.17 0 8465921.449 10067217.6 12340288.3 8023186.128 1752041.96 5434744.295 5664069.34 2418581.117 13234696.85 12609685.5 4277171.412 4420553.891 8877538.125 14169109.43 9661444.846 19278792.12 7497909.714 5893913.473 13654064.46 15064631.89 4930995.575 16505558.74 12970760.73 8694070.935 4660676.652 15669584.9 7209756.082 17781674.75 5146067.389 8186662.339 4587448.319 3625070.82 0 0 0 0 0 0 7803911.848 7264917.383 2781558.314 4532228.149 7795869.544 9221978.332 6087665.163 15742929.55 9815966.201 4242998.625 6567248.58 6103828.749 5948036.684 2198637.448 6247104.911 13681939.22 7264137.247 16279568.62 6469823.189 3597309.772 7943570.045 5747347.198 4897241.663 9528547.535 15625978.28 17883840.67 4823738.11 9877674.554 7034659.579 7218539.204 9840519.859 19815735.96 8094262.047 19248865.43 8420431.554 2183295.495 4701661.075 7645122.392 16160131.83 6251815.174 6529462.334 6129905.732 0 0 0 0 0 0 4535286.312 4207138.055 4384342.543 6042412.593 23156878.33 3369417.148 6776696.647 3810284.105 6021910.948 5729696.382 10445100.43 4270728.204 6629364.302 6171465.458 8694990.036 5653809.958 6189006.867 6055584.775 4842507.929 7666387.06 4257766.31 4138402.026 8126662.104 12104086.44 14345888.78 8896450.436 7109948.079 6362478.295 20933371.96 15146221.06 7844559.935 15734389.73 17941777.82 6290254.836 27129604.16 6572938.39 5802774.542 8470008.262 6003951.907 7262042.838 7105707.852 4008739.796 3626518.56 3570052.888 3628477.423 2854886.883 0 1934972.055 2215434.815 1111030.485 7728137.093 3989658.268 7287842.12 4981023.715 12582752.14 5046348.657 5874351.237 20741371.93 8116431.68 8416837.146 6116669.854 9384792.237 11269016.26 17412605.83 14171472.83 12992653.08 3523107.894 3546716.833 2204519.854 6832414.861 8536465.202 13049987.86 5446115.145 5532100.037 11830237.66 10443869.09 8182560.53 6884901.473 13284896.12 4123027.988 24971098.16 8239058.705 7224908.962 9142670.876 15495440.73 5048656.702 3229267.142 0 0 0 3709314.871 303.1373_26 C09357;C09458;C09598;C09615;C09659;C09984;C10281;C13715;C14551;C15308 Berbamine;Gyrocarpine;Oxyacanthine;Pycnamine;Thalmine;N-(p-Hydroxyphenethyl)actinidine;4-Prenyldihydropinosylvin;Miltirone;Diethylstilbestrol monomethyl ether;Mestilbol;3-Hydroxy-1-methylestra-135(10)6-tetraen-17-one;1-Methyl-6-dehydroestrone M-2H;M-2H;M-2H;M-2H;M-2H;M+Cl;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;InChIKey=HGNHIFJNOKGSKI-UHFFFAOYNA-N;NA;NA;InChIKey=CKHCFVWFFIHGMT-UHFFFAOYNA-O;NA;InChIKey=FEFAIBOZOKSLJR-UHFFFAOYSA-N;NA;NA 303.1373 26 4;4;4;4;4;4;4;4;4;4 303.1781_23.8 0 0 0 0 138194.8671 100737.5683 0 0 37931.35922 30747.94106 48998.10324 93208.92364 0 116076.9455 0 57670.22906 35489.02323 0 26153.21283 0 20520.33178 53895.28659 0 0 153458.4487 206201.1511 0 0 128873.0229 744798.2115 0 55837.31322 44968.27796 0 29681.27395 202600.495 0 0 0 41451.12792 0 0 0 0 147729.1137 93409.6875 0 0 0 0 0 0 0 36983.9603 0 0 37862.49819 0 0 0 47982.30222 0 31878.08924 39267.86117 0 0 0 25348.16994 0 0 0 57045.3143 32412.19001 201312.7114 41828.89916 0 56159.50073 0 51951.34889 0 0 0 0 0 0 43090.07147 0 0 0 0 0 60534.82777 426339.948 56846.88677 0 0 0 0 0 0 64188.86334 0 0 0 0 0 0 80508.22775 0 178251.1697 0 0 0 0 0 0 0 99230.53259 0 0 293806.5524 0 0 0 0 0 0 0 219377.5549 0 127621.9066 0 0 0 0 0 108717.9816 114239.3224 0 0 111031.8752 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185204.4253 447699.8708 19967.62664 0 126375.0872 146084.1132 0 0 0 0 387343.1831 272321.4004 0 20229.06751 36250.14605 0 0 39606.406 0 84350.41545 24702.66018 0 0 48701.43255 0 0 0 0 0 237359.4529 0 0 0 0 0 303.1781_23.8 - - - - - 303.1781 23.8 4 303.1791_123.6 0 0 0 0 2378776.102 2164091.634 135942.7204 0 204304.7331 140413.7394 86236.39808 161768.6635 0 86238.7592 174391.8467 129507.5634 354909.3175 0 232459.3712 128458.9108 129978.8432 236458.953 91981.79286 0 2084404.425 2142871.452 0 0 156525.0856 432589.5734 0 144786.8506 86090.95302 0 118761.6289 189917.0053 109569.9417 204113.01 93859.04158 85802.89624 0 0 0 0 2263357.575 2175466.572 0 0 0 0 0 0 2055151.414 2041877.553 0 0 54844.1429 13390.42365 129650.4922 59870.7115 143629.3366 214390.7897 220472.214 429969.8745 0 0 0 34194.47783 0 0 0 0 1866297.034 1920969.767 52261.76825 0 0 0 59756.59781 0 0 0 0 0 0 0 0 13012.22765 0 0 0 15666.47591 2081816.033 1964295.966 0 0 0 0 0 0 1843995.022 1803341.272 0 0 0 0 0 0 0 85015.81505 0 0 0 0 0 0 0 0 0 0 1732444.591 1770704.652 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1836488.067 1788138.673 0 0 0 0 0 0 1735516.908 1735507.917 0 0 0 0 0 0 83666.01974 78453.10934 0 0 60475.11478 0 0 0 0 0 0 1759507.422 1690386.676 0 22025.33497 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1833849.881 1845608.196 0 0 0 0 303.1791_123.6 C14886;C15169 16beta-Fluoroandrost-4-ene-317-dione;16alpha-Fluoroandrost-4-ene-317-dione M-H;M-H Multiple NA;NA 303.1791 123.6 2;2 303.1796_221.2 0 0 0 0 277457.4063 335165.6657 203621.1248 0 168667.4028 323840.3366 420597.4288 427835.5092 0 176178.4793 233071.0956 201899.007 303686.2891 0 218643.1107 140797.3643 388730.1366 210849.3358 125523.6264 0 337772.1775 264218.0925 0 141643.9537 279048.5461 157315.3093 0 149977.5318 186585.4571 0 178248.0317 188330.8265 158752.8887 234274.9889 161567.1587 221198.4357 0 0 0 0 341169.9101 202005.0607 0 0 0 0 0 0 363100.2293 255661.9507 142112.6064 0 319217.8211 431123.1734 229740.9607 78173.13783 230189.2082 272673.1487 256500.0642 323878.4846 0 0 0 243462.384 0 0 0 131881.1739 356647.1131 297296.4953 88457.93734 0 101862.2027 0 266918.4605 0 0 0 0 0 0 120276.8828 0 226803.2653 0 0 0 292155.3491 210394.8642 241939.811 0 0 0 0 0 0 220769.5432 223070.1665 0 416942.6522 0 233563.6905 0 355977.6414 0 289936.7958 0 0 0 0 0 0 0 0 118610.4183 0 248569.8713 318816.4733 0 0 0 215869.2306 0 324827.4732 76884.46407 0 194453.8477 0 0 0 0 0 255256.8958 0 0 0 313201.8677 250825.8984 0 0 0 0 0 0 261817.3628 383330.0708 0 0 0 0 0 0 200079.8251 167362.9767 446387.9314 0 161141.9839 320429.3351 0 0 0 0 238893.7273 273502.8465 372971.0053 200364.4446 76171.30175 0 0 157184.9096 0 80006.97676 275360.7463 0 0 221406.8148 0 0 0 0 141856.6014 329666.5155 139282.666 0 0 0 0 303.1796_221.2 C13709 CPX;8-Cyclopentyl-13-dipropylxanthine M-H Unique NA 303.1796 221.2 3 303.1983_175.2 0 0 0 0 0 0 0 0 0 0 346348.0308 0 856439.8554 0 0 0 0 0 0 0 0 0 0 0 52064.3774 49981.02488 0 0 0 0 0 0 43751.90076 0 667733.1873 0 70811.85412 40859.28068 0 0 0 0 0 0 0 47476.14911 0 0 0 0 0 0 120829.1293 140751.5523 0 160644.0479 191804.959 0 0 0 0 0 0 1309552.572 106163.7041 0 155864.6416 407943.6586 0 0 0 0 154353.5571 0 0 74521.95937 0 143153.2264 0 0 0 329341.3289 0 0 0 0 0 0 0 0 0 96833.33734 85799.60252 143378.9289 0 0 0 0 0 0 0 160223.5321 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 55143.98261 0 0 0 0 0 339447.2082 0 0 0 0 166014.2824 0 0 0 0 0 117965.5628 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256080.5499 0 0 0 0 0 0 0 0 0 117215.7491 0 0 0 0 0 0 0 303.1983_175.2 C05139;C05291;C05294;C14497;C14552;C14600;C14627;C14649;C14671;C14912;C15144;C15286;C15306;C15332;C15416;C18045;C18075 16alpha-Hydroxydehydroepiandrosterone;5-Androstene-3beta16alpha-diol-17-one;7alpha-Hydroxytestosterone;19-Hydroxytestosterone;17beta19-Dihydroxyandrost-4-en-3-one;6beta-Hydroxytestosterone;6beta17beta-Dihydroxyandrost-4-en-3-one;11-Ketoetiocholanolone;3alpha-Hydroxy-5beta-androstane-1117-dione;16alpha-Hydroxytestosterone;16alpha17beta-Dihydroxy-4-androsten-3-one;14alpha17beta-Dihydroxyandrost-4-en-3-one;14-Hydroxytestosterone;15alpha-Hydroxytestosterone;15alpha17beta-Dihydroxyandrost-4-en-3-one;11-Ketoandrosterone;3alpha-Hydroxy-5alpha-androstane-1117-dione;1245-Tetrahydrotestolactone;D-Homo-17a-oxa-5alpha-androstane-317-dione;16beta17beta-Dihydroxy-16-methylestr-4-en-3-one;4beta5-Epoxy-17beta-hydroxy-5beta-androstan-3-one;4beta5beta-Epoxytestosterone;11alpha17beta-Dihydroxyandrost-4-en-3-one;11alpha-Hydroxytestosterone;3beta-Hydroxy-5alpha-androstane-717-dione;17beta-Hydroxy-5alpha-androstan-36-dione;6-Ketodihydrotestosterone;7alpha-Hydroxydehydroepiandrosterone;7alpha-OH-DHEA;3beta7alpha-Dihydroxy-5-androstene-17-one;11beta17beta-Dihydroxy-4-androsten-3-one;11beta-Hydroxytestosterone M-H;M-H;M-H;M-H;M-H;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=QQIVKFZWLZJXJT-DNKQKWOHSA-N;InChIKey=BQOIJSIMMIDHMO-XRJYYLNASA-N;InChIKey=YLTCTXBDDHSLCS-HRCCTRRKSA-N;InChIKey=XSEGWEUVSZRCBC-ZVBLRVHNSA-N;InChIKey=IUNYGQONJQTULL-UKZLPJRTSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;InChIKey=OLPSAOWBSPXZEA-JIEICEMKSA-N;InChIKey=YQDZGFAYWGWSJK-HZQGMJRGNA-N 303.1983 175.2 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 303.2312_236.7 862784376.5 3070168581 2233075343 2269613349 2976011.67 3864441.269 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1722943.894 4078993.4 4271528.304 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22810258.3 2583815.42 1876193.976 2260992995 2227666879 2590964990 2151290713 2640530652 2660829788 30958230.59 31451672.31 11213826.95 10851928.54 28579820.12 12957261.93 13600320.32 13017706.58 14023973.73 16964770.17 19696370.76 11130793.19 10614673.88 10483858.34 11458258 14302357.48 10528808.95 13071284.5 11150258.58 11824150.59 33286873.96 33415398.81 15510721.84 11331064.55 26916026.91 14092619.37 11087776.17 12388159.06 17278867.53 11558466.1 11602261.2 12245372.74 11010820.01 15286067.62 18882048.41 17679764.51 17759237.19 11333825.09 16457719.47 11178806.86 32425032.4 32364981.96 2582341465 2658896717 1991695856 2203634924 2483631556 2361443741 29534089.56 30655609.45 7071751.855 17915849.25 15247412.76 7761562.389 18397814.91 9280503.372 9252750.017 18309811.45 8912249.725 9409428.99 8901041.445 9485352.744 14290323.32 9973644.896 10595677.36 16534464.77 10556192.36 10520548.29 32495309.69 32479918.7 9517527.429 15369563.17 21777869.59 12922958.94 8491602.288 11792075.95 15737760.2 16020465.75 7957542.261 13781105.44 15019337.88 8015275.363 12484775.47 9847683.746 8902649.278 11644032.48 13663322.26 10422952.77 30121074.29 25392900.16 2630339087 2511013487 2470515060 2139934999 1971734132 2009333247 2618129.463 2814091.966 0 0 95177062.84 0 0 0 0 0 4087240.189 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 2619981631 2585868007 2830640903 896665210 303.2312_236.7 C00219;C09057;C09124;C11897;C14493;C14605;C14956;C15176;C15252;C15367;C17920;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;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 Multiple InChIKey=YZXBAPSDXZZRGB-DOFZRALJSA-N;NA;NA;NA;NA;InChIKey=IKXILDNPCZPPRV-RFMGOVQKSA-N;NA;NA;NA;NA;NA;NA 303.2312 236.7 2;2;2;2;2;2;2;2;2;2;2;2 303.2435_252.5 10427359.28 2310984.308 4306895.553 0 458600.107 458318.3191 926356.8742 978508.4899 0 1070985.178 915426.9746 1445003.245 837606.5221 368726.1226 488057.369 889792.3244 671049.5428 511112.4413 1291506.793 383716.4318 347463.0803 515212.3162 621922.4332 0 478462.254 481723.301 442520.1009 0 616256.6373 548745.0702 1007161.111 0 2910758.808 0 1133991.282 617772.2839 0 981017.8095 689068.38 0 430333.2163 2111344.279 646508.7372 0 530701.5985 601649.2932 0 4026146.374 0 2411495.271 0 4624435.89 77728.59451 0 656869.6391 4494463.461 0 0 2700611.807 3434655 0 1122610.844 1060161.31 299531.1707 301643.1599 759715.1128 280424.6897 198497.922 1225371.069 1385402.688 1359440.07 0 0 0 703011.6279 2098826.009 0 0 570692.5435 0 0 626649.5628 623896.8159 0 5163544.618 0 0 0 0 987233.3585 2198490.325 0 72274.24985 53219.84787 0 0 0 0 2050574.038 0 288002.9511 414290.623 723701.0149 0 762631.841 0 0 0 0 1150248.848 0 214547.1735 0 1586238.726 1475756.692 806220.8904 0 453523.4897 0 1258814.646 0 273821.4476 0 635987.9715 0 1039357.467 0 1270503.054 720590.8756 0 1948610.931 0 0 0 0 0 0 0 0 0 354334.3449 357835.5382 8963080.643 0 0 0 0 3230660.764 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173745.1847 0 0 0 0 0 0 0 0 0 0 0 0 0 2118313.567 0 0 0 2844374.213 2986039.698 0 3011881.704 0 0 0 0 0 3024242.576 303.2435_252.5 C01838 Octadecanal M+Cl Unique InChIKey=FWWQKRXKHIRPJY-UHFFFAOYSA-N 303.2435 252.5 4 303.3266_232.1 7866459.621 22439046.26 20210179.22 19166461.8 395123.138 655702.7128 0 0 844119.0533 0 937070.6908 0 0 0 0 0 0 543208.6802 0 0 0 0 0 925873.9509 386650.2269 395859.7095 0 0 0 0 0 0 563984.8394 634605.1806 0 0 0 0 0 0 0 0 0 516433.4666 522073.4527 413301.8989 19042603.04 18596491.92 24308157.41 16070054.58 19362522.58 19654979.32 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 19792664.11 19238308.6 15665751.31 19126744.78 18481933.21 18359903.3 0 0 0 0 2286092.465 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19566074.3 18056525.93 18669507.83 18896122.55 16257678.41 16698735.73 0 287557.275 0 0 494769.8434 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21392854.9 20090686.24 21881793.94 7038823.338 303.3266_232.1 - - - - - 303.3266 232.1 4 303.9192_31.1 0 0 723096.4455 743692.3617 1233188.966 1574469.908 731287.8834 1387852.982 806240.1454 2555275.508 2061473.924 1706256.174 1559472.258 1468229.06 1052006.385 1326427.806 0 1320528.261 1278418.917 1255777.224 2001920.232 1467639.074 1341382.394 1153853.3 3286437.84 3185482.033 1708869.463 2943462.377 1260140.04 866863.9524 1551821.929 1370245.186 540727.7639 1183703.383 1449211.207 1834060.899 2414097.873 1154856.308 1126974.835 936387.0548 1210113.506 1470128.205 2074720.79 1867574.742 2701841.598 2351578.535 1482396.581 706309.192 0 0 0 0 1995213.055 1945516.609 1203185.475 1867716.815 2058802.591 2184207.288 0 2125618.436 1611657.938 1669680.256 1184224.275 1597232.404 1579017.794 1343955.723 978742.5343 1866792.429 1935206.737 1798563.828 1817913.013 1777488.294 1441188.327 912876.8785 1842802.86 1450266.815 1081593.397 1107893.176 918818.3331 1832031.925 784831.8075 1180177.547 1824701.632 1153710.519 1415848.341 399940.5874 1245487.969 1107172.766 1808771.241 2247644.831 2132951.177 1217179.327 1612360.832 1680402.221 2561678.376 827951.8965 0 0 0 0 1452246.703 2605024.307 1543337.638 0 0 1394991.507 1370715.249 1665706.959 1797882.995 0 0 1236001.619 1205357.993 1504002.389 1959925.065 1726532.369 661735.8775 1724901.783 1484787.362 1162940.655 1907455.772 1875414.475 1163726.584 1342260.842 1910027.261 1577200.383 1679432.081 0 1127797.512 2083666.5 1707298.492 1619140.654 1685750.329 1926161.648 1269401.435 1264964.633 1695473.302 1194017.847 2927173.351 1454143.736 2189946.386 2019093.063 2780889.379 1434589.941 0 0 868890.3955 1003147.449 797830.8958 990235.1611 1432349.706 857308.7898 317405.8707 1633966.431 1371016.94 1413437.706 940285.8335 1074956.8 778668.5944 1599909.266 1603435.716 2934319.925 2029448.062 1261614.358 1093604.677 1611615.421 1200127.746 1187926.097 333726.8197 1872304.691 2026229.906 1444227.436 1048020.744 2091214.122 1763012.386 2597574 1984072.963 1403277.527 1295192.556 3055276.619 1308397.513 2042819.486 1728917.96 2294889.145 1974734.902 2295039.987 2163291.202 1763750.969 764678.7803 0 0 303.9192_31.1 - - - - - 303.9192 31.1 4 303.9506_32.9 118699.1144 0 686051.6222 0 873702.5972 573421.3632 135339.038 128225.4457 157296.0768 224419.7249 291087.4651 272599.0422 277425.3775 259870.4939 152202.1993 218449.761 252214.9572 221184.3509 776157.4586 380957.63 710576.1798 376476.5842 295682.2735 246469.6602 1387947.552 2487944.685 407371.4185 257528.6423 195963.9263 257086.4545 218657.2777 269862.7373 623433.7447 489434.8397 527693.3725 310245.8867 282623.585 269337.0855 205060.3607 198342.9366 153307.24 365963.5482 285879.825 381382.096 1552439.12 958704.1232 877683.1447 0 0 0 0 0 330122.965 173031.4327 553056.6611 105693.1407 206403.8579 265337.6283 1058774.961 734650.7845 442884.5949 222279.3868 559430.3791 342344.3958 2162389.626 322194.3527 271053.3581 362154.3661 267568.8149 312003.7256 484729.9418 272221.9373 203506.0128 440039.2539 280468.4648 898540.8851 702374.6851 274514.7803 265115.0876 398287.8366 229810.1234 242760.8324 351914.6066 408678.8466 410282.3916 411604.6298 802571.9211 388927.6425 453088.7093 379526.9865 361269.0204 337567.9608 480168.3404 578546.7162 246912.9976 713309.0411 0 0 0 0 214224.6327 322085.6101 1545321.367 216851.9366 230388.3142 397943.0312 226711.1864 190851.7423 0 451782.3757 237192.9607 202335.9063 566025.0123 259380.389 391167.0021 240482.7748 231862.3015 271691.7108 271320.8618 261133.101 254779.0791 506012.1701 224539.4073 232085.3596 242409.9347 300602.2459 283040.2366 285919.6079 558422.6094 275446.8501 264324.1266 272755.6473 265337.1008 226377.9712 249242.0224 514040.6964 485056.4619 244217.5292 1325601.221 271051.9376 2612257.632 1825647.085 0 0 0 0 0 0 0 0 870366.3965 0 0 0 544786.0112 0 0 580841.4163 446979.1136 0 1367570.133 549172.6764 626712.7312 455803.449 509242.7101 774661.3369 688919.4003 0 0 648364.9258 728352.7334 0 0 714501.1497 1651260.126 1418065.733 558998.4971 0 155328.9686 702124.5993 18561.68167 922998.1602 408925.9351 806623.5364 519306.7552 952384.4902 1099568.264 0 0 0 0 303.9506_32.9 - - - - - 303.9506 32.9 4 303.9779_21 843253.1796 1784602.487 1217915.021 2091440.448 904912.8706 937133.8271 800403.91 871428.308 986025.4115 862527.123 920304.2722 893872.9819 810389.2498 876843.8146 843269.3447 858937.5518 807808.6381 811900.4188 882190.3015 812123.2799 897130.5319 954070.5443 852867.6291 869797.4443 954381.1331 888946.6073 830862.1387 918937.1365 977784.9997 936670.1235 910099.5223 860320.4894 945634.516 856076.502 922684.3634 888524.1339 903810.3711 901189.9823 806054.447 841289.0232 901280.2528 940455.3112 912033.8913 867717.0441 933458.8893 928697.9805 1074706.693 2199093.077 2173505.462 1065242.949 874381.8932 814020.4678 514954.628 606159.8419 771952.471 568251.8563 873606.152 610522.2204 651063.8512 587821.2036 573229.9481 632522.8455 924009.9587 918704.6348 917692.0807 985713.3232 853311.2965 862169.5298 1050843.297 1135411.294 792034.9126 1344488.995 991650.1479 962067.2081 1330453.173 1231827.107 927066.2788 656800.4614 991063.1393 941200.4139 1112809.308 1052588.535 1123815.362 1316600.343 805200.9857 1109661.134 1111447.276 1049853.707 876064.6992 1041087.328 1757224.252 1006713.594 1230115.597 1398160.1 1472601.839 1292886.772 1317343.074 616793.666 1058034.99 1151701.809 774327.0569 1148721.457 1069913.789 653920.6483 1164468.076 753711.2443 1164547.563 1030097.36 923905.1926 1027752.903 1100777.687 623411.5729 1227706.127 814959.6616 782819.0541 983124.6429 1134553.924 834457.7395 805186.8584 737876.1237 1026548.306 899239.6405 746522.1782 758730.3973 1049174.239 907076.0749 586564.0242 964613.187 1355458.937 916152.3425 1221693.796 798790.2039 1361918.689 1028005.295 1851650.358 848549.8823 1094017.196 1054311.393 937499.9272 1114062.669 1127001.021 1121284.513 1290991.706 1085911.161 584900.5335 929772.7906 831579.498 910998.5856 836593.0641 617974.1287 999923.0242 458281.7535 552922.6332 683214.9871 830084.4415 932603.3096 1191272.89 905641.8512 956456.4067 1028390.289 1581615.767 1335153.885 1524329.8 870501.4083 998762.0401 838773.6304 900377.7308 561725.109 692949.3925 923823.9873 861868.4494 696151.1949 743601.0465 997700.2853 1048945.662 1365404.799 1168293.012 916308.1862 1556991.988 1093836.222 1116177.724 1432053.888 881491.8927 967142.5876 1284475.77 1304275.346 1177300.562 1179362.053 992919.0815 894528.1569 890411.7901 303.9779_21 C08233 Risedronic acid;Risedronate M+Na-2H Unique InChIKey=IIDJRNMFWXDHID-UHFFFAOYSA-N 303.9779 21 4 304.0832_21 0 0 0 0 3523311.468 3586013.174 0 0 783390.4564 601633.6475 1310849.409 5891786.956 779106.848 301754.195 2045543.299 1361682.873 3754815.551 0 1369073.963 0 713147.0484 1024453.934 0 0 2760784.316 2986287.845 0 641356.9749 4519462.323 2418393.989 0 375827.4527 3209491.881 0 44291.00415 391483.8125 628952.9533 404699.8993 0 5279030.449 0 586301.2983 0 0 2776424.128 3013726.586 0 0 0 0 0 0 0 0 1109362.916 0 525605.2519 511275.7173 589268.1528 809207.7749 0 656561.9221 2288689.078 0 476947.221 0 0 540440.6604 0 0 1229131.992 1667393.193 0 0 1216049.568 679063.892 1021775.196 0 962527.7076 769180.9804 0 537275.4971 868196.6779 2330945.232 651682.6876 2008153.808 965020.6739 1194012.048 864415.8046 1391267.686 0 1972605.817 2296393.926 2546267.971 0 0 0 0 0 0 0 0 767762.4496 364473.3327 491010.0942 459311.4722 706381.1799 565417.792 597156.6297 1406110.617 1577733.937 0 834020.1975 728466.9517 498591.8351 390532.6754 598421.9108 873187.2646 0 607889.0331 0 0 358551.6787 491919.9204 7213327.22 533094.7456 710120.3753 444520.3098 8470160.025 1676391.271 1905104.889 688619.6771 1025630.29 448989.0095 1488707.183 685805.8752 782923.3369 579844.4184 463974.3315 368310.2567 1070808.955 1133071.511 0 0 0 0 0 0 0 0 418136.726 0 0 0 116669.4314 338153.6201 181561.6254 0 0 548747.0893 5548231.627 5746462.193 2567361.623 2012716.679 417739.647 249290.3254 146448.4491 0 0 1112959.156 1619994.707 56674.22713 0 4862048.847 1136446.635 3241928.886 1855072.17 0 1284616.927 0 717319.2254 410820.9904 579640.0283 287775.4916 1619024.917 603267.821 558637.4751 0 0 0 0 304.0832_21 C19412;C19459;C19690 Disperse Yellow 3;N-4-2-(2-hydroxy-5-methylphenyl)diazenylphenyl-acetamide;Methyl red;o-Methyl red;Glutathione amide disulfide M+Cl;M+Cl;M-2H Multiple NA;NA;NA 304.0832 21 4;4;4 304.1376_231.3 0 5419337.874 0 3689975.486 0 0 0 0 0 0 0 0 0 0 0 0 0 378835.999 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 3639838.139 3188400.185 4339323.268 3504400.96 4395012.4 4420334.123 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 0 3461655.954 2884895.221 2665086.526 2786554.929 2858919.266 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 0 0 0 3842973.984 3165228.593 3395780.44 3291768.09 3163027.948 2591905.893 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 3779280.527 3886216.102 4525576.039 0 304.1376_231.3 - - - - - 304.1376 231.3 4 304.1826_123.5 0 0 0 0 271576.2356 282577.1343 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279814.7964 269011.6169 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263318.3979 234701.4734 0 0 0 0 0 0 317940.9174 321809.4038 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280056.6277 292616.7768 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338980.6671 288070.5962 0 0 0 0 0 0 302206.3554 282155.3412 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293570.7108 310852.4206 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293298.2092 293745.2578 0 0 0 0 0 0 217793.649 223322.7186 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207089.8043 222762.37 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239559.7837 231794.6562 0 0 0 0 304.1826_123.5 C14886;C15169 16beta-Fluoroandrost-4-ene-317-dione;16alpha-Fluoroandrost-4-ene-317-dione M_[-0];M_[-0] Multiple NA;NA 304.1826 123.5 2;2 304.2346_232.2 174680991.2 636510878.2 477063225.7 467758950.5 591906.5284 689005.2133 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358967.4989 366934.4084 495366.5268 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3862195.355 115617.9902 206839.9192 440373667 431216587.9 538959676 454148019.6 530940153.8 546041424.7 5957853.013 5941641.465 2442346.709 2231307.001 4918120.613 2487114.91 2351757.788 2502592.974 2298402.465 3337657.058 3368088.417 1471169.658 1448051.888 1519501.664 1735247.144 2221676.678 1474135.644 2170374.959 1712825.587 1803669.065 5521394.268 5529404.443 2333564.569 1670324.55 4284932.167 2152766.141 1618582.294 1748828.14 2814488.133 1763189.952 1599116.66 1905911.724 1590307.405 2354797.197 2583246.326 2952889.136 2704613.222 1668045.459 2356032.714 1559554.402 5370109.228 5335338.092 526215792.4 520855508.4 425555337.4 492074242.5 484437554.3 482185492.8 5608535.74 5548651.971 1147384.939 2794825.821 2387717.829 1410875.443 3000226.532 1373680.07 1236281.788 2966898.059 1457964.709 1601422.674 1248397.666 1599536.732 2363557.552 1771795.516 1796589.089 2610628.116 1721702.778 1565065.885 5687641.557 5517075.196 1481578.424 2576632.35 4187325.047 2064979.467 1207439.999 2095401.664 3045727.545 2705924.178 1200651.132 2681639.247 2633235.444 1097669.651 2338594.432 1387200.272 1421779.646 2011595.593 2502596.826 1906081.798 5355010.174 5246441.04 531197838.9 496651453 507581157.1 461071105.6 408163034.8 415905669.9 0 0 0 0 17085644.8 0 0 0 0 0 143677.2743 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 538292360 510868417.8 563945785 188288460.3 304.2346_232.2 C00219;C09057;C09124;C11897;C14493;C14605;C14956;C15176;C15252;C15367;C17920;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;Abieta-713-dien-1818-diol M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple InChIKey=YZXBAPSDXZZRGB-DOFZRALJSA-N;NA;NA;NA;NA;InChIKey=IKXILDNPCZPPRV-RFMGOVQKSA-N;NA;NA;NA;NA;NA;NA 304.2346 232.2 2;2;2;2;2;2;2;2;2;2;2;2 304.3312_231.4 1339025.9 4897127.773 3675787.658 3424283.002 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 0 0 0 0 0 0 0 0 0 0 0 2918829.856 2982893.482 3898258.728 3093189.555 3202669.901 3989054.222 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2939000.837 2627552.358 2433992.637 2680719.726 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2803457.788 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2966110.724 2334682.8 2715650.347 3393429.563 2764484.963 2798843.397 0 0 0 0 491659.0057 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 3983272.896 3658666.72 4247471.821 1316453.967 304.3312_231.4 - - - - - 304.3312 231.4 4 304.7416_31 0 5360730.248 1478500.032 1034079.689 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 2335301.423 1394559.526 6279586.433 7139880.422 2636554.367 2543083.246 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 2036096.438 1635282.92 5086301.797 6727231.732 1619203.328 2098049.312 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 1792689.986 1408986.947 4955447.32 5416649.003 1416308.297 1394614.144 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 1560754.962 1696569.885 6175737.529 0 304.7416_31 - - - - - 304.7416 31 4 304.7636_29.7 2544862.316 0 0 0 1624203.007 1642842.614 2555845.142 4240567.254 3053893.805 4146559.875 3746660.268 3078633.296 4571278.325 4594237.608 3221837.374 4236776.805 3699105.237 3156100.633 4054432.653 3200715.102 4118369.673 3269129.201 3565712.357 2664154.457 2549789.487 2679669.431 3716937.886 3708098.203 3222415.166 2818648.795 3901655.648 3348786.079 3758177.309 2941689.107 3433332.403 3233855.024 3514204.272 2583233.59 3087337.041 2818015.282 2551972.307 3033106.935 2416077.467 2725715.264 1575762.317 1625790.907 0 0 0 0 0 0 2825877.587 3013904.51 4579728.273 2684532.507 3202226.826 3963042.236 3601732.48 3906250.239 1789609.626 2596305.292 2726590.932 3231176.803 3078601.724 3154795.524 3201474.166 2664345.579 3304191.689 2955720.594 2711741.215 3540318.437 2171072.473 2175496.98 2804296.911 3566607.124 2728993.866 2344345.704 3286353.279 3463628.046 2395890.115 2507942.725 4120124.13 3898963.245 2951412.69 4373509.017 3702352.066 3455112.378 2633094.182 4235030.539 2498106.931 3086539.864 3282986.429 3244650.15 0 0 0 0 275223.0802 0 2327166.066 2047492.848 4483777.672 2705277.926 4521287.113 2934424.374 3539473.665 3680312.835 3779054.461 2233597.548 2910801.672 2777553.285 3386255.527 3395606.091 2684810.349 3073379.425 2477767.399 3460974.285 4206402.078 3067525.08 1318395.67 1601738.513 3485590.257 2365005.645 2653912.235 4033342.814 3414928.429 3133278.673 3386628.54 2851175.871 4573801.855 3623609.204 3590837.928 3724503.156 3124538.364 2459615.549 2877933.689 2992920.656 1961394.11 3257729.108 2493925.085 2933428.721 0 0 0 0 0 0 2053256.212 2063277.716 3346832.564 2288713.982 2461946.969 2578980.263 3409373.027 4622754.55 2819823.874 2413103.482 2854266.682 4271973.415 2358643.095 3418241.425 2420115.509 2662357.755 1816520.379 4463500.897 3329413.641 2010655.284 1962345.383 4216147.277 3953422.265 2830326.788 2545900.575 3637945.48 2620222.893 3612606.951 4131909.12 3628675.468 2951291.825 4041969.006 3153364.093 3809452.753 3029210.914 1926597.328 2448543.75 2867296.786 2982634.181 1523704.987 0 0 0 304.7636_29.7 - - - - - 304.7636 29.7 4 304.8309_28.6 13702926.19 33657869.5 31437505.96 31908959.53 7626420.006 8821281.697 9693404.05 11801939.18 8122048.104 9902115.263 10262710.34 8543534.907 9547865.442 9356375.37 9159988.163 9923340.377 8909741.591 9383376.94 10602794.46 7429940.62 9269822.294 11015269.73 9385233.421 9785432.189 8317996.123 8553693.805 8328951.284 9346603.122 10886486.34 10070457.67 9372966.044 9607065.534 7365430.945 10439676.69 10909757.33 6581160.985 4770849.627 9432241.642 10981137.34 10514058.03 10666573.31 10756700.3 9833706.693 8226406.227 8906105.391 7766007.868 29924687.55 31692221.18 37851446.04 33497544.05 31502518.49 33018091.64 8550186.128 8986549.037 10174682.3 10051814.02 10825855.47 10645870.45 11231552.6 7195760.202 9913888.244 10158108.11 10283153.5 9870136.23 9783413.031 9256267.788 9558913.159 9511179.506 9914239.738 10131391.1 10211288.54 11275890.32 8668200.255 7680650.048 9824833.975 9641456.139 10387655.17 7728803.695 7879158.042 7868046.194 10162648.47 10449858.89 5960040.666 10030727.5 8935635.678 9533746.393 8824009.333 10768900.63 10396186.17 8044907.551 10448956.29 9191127.223 8936894.276 8929867.162 33070962.43 31469447.6 36417550.76 31890540.08 33743059.9 33444132.62 9211365.663 8291411.254 8881650.388 8924852.624 7930938.628 10044185.33 9401897.493 10842460.83 8334512.498 6753268.955 10250579.03 8299919.229 9797739.278 8435759.173 10496035.37 10017120.42 10016995.75 11416321.65 10610539.04 10072274.43 8762454.119 8380372.54 7104352.895 9235892.214 10017119.38 8875716.641 9801479.081 10625415.37 9311271.595 8789444.155 10808020.44 9548507.264 10140900.99 7140041.395 9080689.496 10024903.35 10361507.61 10571669.66 10638341.87 10450950.87 9173147.511 8838039.661 34130892.05 32319154.86 33580639.11 35415908.23 31985033.03 32205338.08 8621889.425 8900934.307 10044055.15 8406284.77 10888198.39 9293288.929 9362050.561 9665518.595 10306829.41 8563995.321 8878250.838 9369853.713 10157937.02 11221626.85 9046507.422 8366088.004 8565942.665 8996938.409 9026837.481 8710490.932 7961030.377 9136378.836 9240065.694 8363270.983 8422896.897 8821650.917 9278736.013 9051063.799 10161150.66 8343888.747 10401448.29 8790272.967 8835632.358 8858467.061 9916573.038 9483065.693 10210749.85 8361106.138 8398327.759 31883175.42 30506921.86 33523173.63 12319604.81 304.8309_28.6 - - - - - 304.8309 28.6 4 304.8422_37.4 2050439.295 0 0 0 2823249.978 2766655.151 546456.4829 808824.8596 2618978.163 892917.3938 1140192.906 514681.3941 1374440.666 813508.15 1017188.24 901988.3695 862867.4836 647927.6013 1548400.469 348712.2035 1619903.375 1790537.3 529387.1628 1065349.432 2679822.794 2716031.443 1153218.34 1401496.383 615871.3399 730939.2572 543723.1031 938650.6052 1368941.176 1622592.427 1110628.799 2455598.286 348629.9908 569328.6295 417846.1455 1108337.409 891252.7795 1544644.198 1811597.158 1622078.017 2837478.964 2934428.125 314668.9198 0 0 0 0 0 752717.2105 892909.2272 1983905.294 659986.1457 851203.0885 828630.8906 729268.2436 965742.8359 666653.4923 891974.4765 2806367.256 1613917.411 1016234.548 904902.2144 827805.0587 1004097.961 2200531.741 1190483.462 686636.0242 1402112.651 951756.2557 944933.3883 1686383.622 3090994.787 1306232.695 796481.4265 890087.6347 1262371.482 658335.0237 607526.8514 1421451.424 1384354.013 1376855.416 1394590.211 739632.3261 895595.8904 852454.2997 548774.6527 659438.8424 1844531.522 2902946.243 2774581.397 0 0 0 823785.864 0 0 600956.6768 682718.9154 962355.4408 2022938.704 1317426.999 730530.8658 775801.6561 904099.8368 1168105.804 2679581.391 2331294.101 841157.4537 1876574.837 1096743.431 720159.9511 992120.1613 868840.6088 1321587.234 844384.0248 962576.5529 671746.9089 633286.4417 703828.7822 894121.5679 1513595.357 3749040.982 560177.9711 2638040.555 3146285.941 2167750.806 995165.7897 759373.8639 1450564.674 678040.4596 2637505.688 513006.5581 893383.6834 494785.2613 929112.2769 765299.3771 2138373.665 2041211.027 0 0 0 0 0 0 495438.5117 522542.9155 1124687.883 458119.8107 956228.4843 554244.0101 1135420.031 1033842.806 718306.9792 666900.8673 915066.564 1467399.153 1284239.987 2261747.517 993338.5662 1849130.222 1457174.57 1966522.635 671896.7952 560909.2119 614762.1778 978928.101 1647671.726 1146700.246 640519.3976 2311738.941 1454034.355 1038179.768 1641471.015 769893.7443 543067.6224 1020229.208 1439029.856 941803.8755 1111948.62 3729291.545 1447022.312 1998612.359 2146943.716 0 0 987624.8473 3831548.63 304.8422_37.4 - - - - - 304.8422 37.4 4 304.8551_123.7 1915814.114 641149.1234 1080818.588 785784.7455 5158546.294 5357295.898 4085808.192 6103612.366 5565961.309 6136909.129 6070467.746 5620366.574 5691531.008 6182963.717 5867131.189 5730549.428 5728084.723 6064247.338 6151085.751 6105686.481 5381759.554 6186807.939 5014205.828 5914623.937 5128458.351 3635041.19 5936244.468 5357427.294 5874213.276 4586531.541 6149188.121 6210006.877 5759949.964 6376502.861 5999938.99 5301388.02 5745765.874 5703621.62 5091816.947 5189007.953 4312243.55 3013294.431 1699710.05 4860462.413 3791171.303 3716459.463 1063591.097 859414.4383 874418.4377 0 817807.8175 755962.138 5575830.688 5913781.736 6372584.644 6649199.943 6452630.785 6597337.202 5833980.404 6200787.459 6715783.717 6335630.869 5317856.542 4049019.238 4633010.266 4719565.568 5446057.612 4942347.644 5089319.514 5329155.548 5526015.792 5078645.423 4790910.926 4821954.316 5461890.352 5204916.284 5455828.418 5518370.196 5662848.76 5311589.011 5746456.817 5552135.45 5416211.772 5450404.824 5609327.112 5022452.073 5278045.25 5731684.563 5413106.974 5323452.526 5456204.286 5047037.525 4744083.9 4672502.211 505568.412 0 253862.8567 353301.7583 935533.8275 679998.6193 5133344.831 5397835.317 5604998.817 4111756.086 5691357.294 4035289.211 5596233.65 6054223.376 5975761.249 5018471.557 5045817.228 5569612.298 5689377.003 5648109.455 5729082.066 4252350.15 5969491.241 5670985.88 5634287.924 5830622.771 5066665.926 5228414.47 5849900.591 5774273.341 4487716.461 5285078.075 5704783.277 5729513.373 5680511.855 2848667.493 5720929.925 5693093.469 5597687.396 6040651.069 5624109.515 5742328.156 1444555.718 5831362.78 5850277.529 5709533.128 4755522.027 3467574.894 429865.3315 1065274.059 493113.4847 1368241.908 1687966.915 1397120.458 3978148.833 5885949.941 6692272.098 6669080.576 6101995.308 6349555.531 6090481.13 6392449.645 4787533.236 2999619.11 6155192.306 6203790.917 6587154.069 5518275.27 6162555.225 6072225.848 5659868.182 6079396.239 4533218.529 5939494.085 4454634.142 3559922.017 3615549.41 5298684.105 3703430.923 5329065.717 4315595.022 4948383.471 5448328.282 4765881.571 2757934.355 5291546.051 5431075.784 5050310.654 5769222.956 5120908.448 4437827.656 5079121.931 2754514.556 1441951.01 1267509.294 1428494.448 2592320.338 304.8551_123.7 - - - - - 304.8551 123.7 4 304.8551_177.9 529281.1394 0 280421.7097 167562.4791 145913.3783 994847.9273 481067.7609 747283.3261 746471.6035 1133644.314 1165853.01 1117778.737 1005424.215 1193688.878 1039735.207 1338822.92 1109776.723 1067611.006 1203492.392 1170503.068 1143941.409 1301669.262 1036372.449 964322.2468 1143282.211 1177853.74 949286.7216 1009059.947 1221879.219 1455114.788 991024.6482 1153971.747 1103873.732 1170224.857 1031276.926 1656156.718 1069901.831 950225.7668 3028891.953 2475181.579 2331027.495 2853886.19 3002629.125 2709659.117 3336948.874 2507022.054 446980.811 0 197674.7702 324906.0734 185399.1802 331357.0242 862145.6649 743572.359 873757.7405 967859.5375 1077631.266 1880354.514 725101.3325 1344382.604 1962927.655 1246656.735 2154658.554 442412.8156 1136201.872 1165565.437 1411101.38 844275.5664 1533857.217 909576.504 844859.8103 1465769.138 1192650.573 1188727.403 853660.1741 1770654.374 1756241.507 2385184.038 977603.0032 1042341.841 3320936.229 2655384.417 1781375.523 936932.831 902047.4623 1663991.636 1552578.503 1534625.288 1487039.743 1057672.936 849831.9506 656166.0094 1668682.575 2878344.457 437123.3757 232649.2252 264367.9675 215117.2597 341406.0002 280197.8859 590375.8463 274669.933 850067.3063 871589.819 1142458.54 1266268.568 616113.7387 714495.5724 829793.6151 1356107.349 1546488.726 2042349.854 983856.9048 2958127.641 1373650.396 2199256.081 671801.0196 1444160.435 1452946.197 2207650.92 1454775.58 536048.3862 1425195.11 1492176.152 1518985.526 950209.5934 819535.7384 1502707.482 2486978.23 2291974.692 1681744.614 905395.377 1435357.845 675290.2122 979636.671 1489795.98 1562433.45 839253.7865 1642756.074 809400.5109 2622377.478 2654390.545 417351.7624 0 292399.7044 533871.8592 570296.3239 442163.8485 890355.7444 574621.8144 951000.1463 508371.4564 628771.0591 711174.4204 2136822.111 2598378.893 1264957.303 0 852350.1387 1661056.435 2124800.391 3174583.157 2145821.607 1124303.542 1716574.088 1833389.609 1002671.11 938795.6187 893296.5405 1809238.275 587795.343 993554.7641 802148.9625 1357456.19 1198574.216 1279661.69 1059022.186 1337241.118 1765009.077 1175231.469 1066571.029 490094.7936 437230.4931 1076554.59 2144769.548 2371511.724 1128239.804 641274.4299 511009.745 452485.7455 365473.9291 304.8551_177.9 - - - - - 304.8551 177.9 4 304.8598_138.9 293075.8337 445300.9797 180749.0603 227080.7343 314760.7058 253622.2626 421789.5415 376359.9505 208143.0714 455294.9329 364326.3105 216036.8576 309333.4877 163755.4038 351396.0275 548644.6832 292655.3523 272415.925 440856.1649 49883.66534 301964.8232 526503.1696 333763.3289 314315.2643 402949.7989 425935.7953 119306.6161 235094.201 203092.1746 490922.5713 210634.9197 307590.9219 374469.0642 163170.7619 254083.7041 391596.1612 403604.5211 194548.7862 238203.9713 378904.599 366947.7592 394673.9314 364114.4698 238147.3311 332367.8043 285703.3292 351452.3477 250473.4521 447140.6658 1117837.874 455011.6225 277950.209 151982.8253 315313.8659 332906.991 347498.6861 234979.3497 476795.1581 248938.9685 171399.8764 463913.4833 319462.0997 288666.2407 216180.029 126410.5618 233732.1251 316365.9875 251895.0657 230351.392 341099.595 252633.014 278316.8879 306422.3341 266816.7144 282908.6941 241735.3645 334882.1218 293099.0953 295401.5975 348936.7099 365278.0198 309368.3893 229313.9032 215575.7836 220383.9246 219246.8759 222731.4726 296592.5865 331073.3098 311274.9471 219458.3331 200648.6835 336853.2358 257518.9093 324702.6234 247640.9598 709209.8716 973319.5092 207101.5781 257116.2291 204245.6522 150347.8118 284374.6611 161465.3352 290429.8692 319230.0733 273343.4153 280054.4727 311097.5413 214542.4871 281604.6621 366689.7177 327460.1059 166322.4784 440847.6917 266243.7583 198101.0101 176542.856 384193.8811 349367.9295 334018.5995 270229.7091 229785.5485 236461.1831 439113.3735 268745.806 363222.4841 273250.474 366580.994 342878.8788 237161.9248 260632.5637 296144.176 209542.2495 239369.0157 333818.6882 270714.0556 365057.8102 233887.2374 265182.8255 268264.2653 293372.0726 379417.0531 229509.706 942085.9988 490547.4037 184569.2907 211363.2384 70609.63433 221634.3622 428501.2283 173923.0815 451733.7295 362281.8648 217851.1802 273210.4735 333644.8178 214060.5378 421196.8022 242150.9134 461650.9053 368251.7327 212068.2332 222270.9713 292778.3279 311833.4966 347068.7315 267096.3738 171692.4629 278087.413 416040.5174 355284.9674 357582.9355 418572.4476 279572.8342 293995.5941 194942.7859 401213.6598 498667.0707 144295.8918 339354.8199 214366.823 494818.4041 318741.6998 258076.5018 224525.214 364984.1377 365099.3573 305849.1225 723204.3977 396586.2247 304.8598_138.9 - - - - - 304.8598 138.9 4 304.8694_39.6 3645295.774 1470542.674 0 0 1704744.617 1058833.144 3807685.308 2863537.339 3793204.555 1173468.041 1984924.547 825603.3871 2598404.979 1015305.273 971450.0795 3813233.908 930638.9404 722919.9736 1406861.643 825893.8066 3775184.522 3150962.627 4408722.352 997202.9478 1777413.708 1368907.465 3663012.472 2066277.809 1341490.312 1052612.188 2264539.137 1044587.458 3159568.935 4265199.016 3489849.369 3272109.268 3445852.472 961017.1179 2650500.411 1084931.416 1748563.647 977014.9161 1526198.236 1212461.752 2345623.013 1844390.65 5483177.17 0 0 990584.6505 0 0 1126019.588 632749.3668 4126595.877 1318420.23 3292348.629 2760029.247 4097028.907 495074.3642 1373374.599 3038187.318 2656663.34 2133341.309 1542369.589 2840048.673 1236952.761 2585846.445 2293329.528 545835.328 4511385.384 2278747.545 1745146.15 1043711.378 2730510.261 2842045.141 3867850.228 3118746.338 975398.7517 2007749.32 2980222.351 1462768.179 2072206.486 2953902.07 1145766.423 503864.7671 4308861.988 3821904.984 2978761.651 1641173.53 534595.1164 3431994.488 3340382.48 2175391.646 0 0 0 0 0 0 524206.9101 1786662.14 3717081.196 2310360.219 3421198.612 4751624.614 4404707.83 3971219.333 1880642.954 3032411.267 3846198.487 2029339.501 2022205.326 4118028.136 2476112.043 2337563.125 1497863.916 3617057.394 0 1358525.851 4334578.329 1938724.626 2722516.812 2202314.568 1396532.329 3536508.176 2265706.831 2754100.546 3579593.829 469129.5489 3759183.173 3278464.971 4672736.453 3271698.413 344869.4757 2748971.084 1644315.349 1753613.611 1196251.732 2570658.155 1937269.605 2734128.134 0 0 0 0 0 0 740915.2928 2779571.169 922111.9908 1943999.064 1954021.372 2406803.705 1341198.722 3410109.873 1069984.305 2783715.583 2067055.15 1845750.137 845185.1234 4023690.449 464485.1263 2657956.125 1994231.134 3227300.787 3572694.683 2877817.073 667018.0522 1041483.86 1979158.377 4099222.747 2704035.093 1289644.248 912034.1412 780977.8904 793730.7737 3218348.114 639205.0689 3108985.329 3752691.017 5905122.917 4450312.614 2902178.394 3045725.315 2589726.14 1373740.432 0 0 0 2840097.586 304.8694_39.6 - - - - - 304.8694 39.6 4 304.9011_41.2 0 0 0 0 2304585.515 2241180.711 932798.7665 688695.6676 1322821.955 1860826.899 2842833.683 2620510.791 877594.2799 1705997.258 1152952.085 2244070.235 447072.1515 299575.3467 1007167.812 1219471.195 1535516.339 4624825.43 808585.1204 3476753.379 2706138.639 2627203.173 1186518.161 1384668.982 2936668.077 507491.2384 2124985.214 1763939.004 3396105.382 989467.5777 1404617.289 3767239.382 2517330.238 4782245.8 1988656.998 3922381.276 4280241.408 5478041.183 2012575.877 1934869.487 2785092.545 2858102.431 0 0 0 0 0 0 399578.4612 279141.9321 1969439.922 381856.8782 921201.4193 340865.2761 780429.8088 4735907.522 611709.1601 2471895.039 1792222.78 3304938.017 2177314.065 1711144.416 738806.2614 1456195.815 3253623.184 3336743.015 1096450.129 5749900.712 434385.3086 338952.8215 882395.6045 2549922.134 2016017.571 2534570.893 2456359.243 1644960.719 3160438.148 3321668.605 3085327.623 3243921.84 1475458.995 3892613.035 1854544.394 765977.7227 2036587.5 2964116.578 2216900.081 3205484.259 2312861.74 2427881.907 0 0 0 0 842231.2631 0 778079.1699 755953.4356 1887033.936 1664803.667 2474710.75 1214281.5 2073222.632 2571940.449 4686791.89 3985697.156 5953696.761 917143.0171 4035052.321 2683136.8 555288.3021 512245.4939 3378530.171 2063188.917 1045629.211 3038047.34 927267.5272 532863.9428 961040.8839 2364990.864 1319965.992 1092940.231 2437961.973 1010969.558 1750518.189 2731781.845 3297179.239 956731.022 985975.4419 1431024.068 1202980.399 2907526.998 2178210.749 1164203.721 1578469.821 512434.1649 3704004.705 3680308.795 0 0 41778.97087 374000.7279 0 0 530547.6236 471087.7359 980365.7274 328700.3165 0 707140.9878 2252914.856 2154502.993 1630403.439 462924.6313 626306.7 1874332.334 1679234.747 3405054.26 3273635.521 2764684.3 2227231.6 1545084.263 1586075.477 587392.6653 599483.5078 4250999.306 2701820.669 982265.1651 877019.8378 1703801.31 4454382.023 3550499.853 2095513.436 1258844.769 1254798.081 2877675.382 2609029.87 3081734.883 3646120.838 2946129.314 4449969.941 2962392.289 2993639.527 0 0 0 340975.3946 304.9011_41.2 C13522 Mitobronitol;Myebrol M-H Unique NA 304.9011 41.2 3 304.9251_65.4 1440390.885 4649086.306 2667512.102 1961467.467 819863.5121 829019.6626 771643.1868 767444.8324 781554.2686 641738.6101 791573.0368 737965.0159 590552.9661 645121.4243 675271.3199 673294.065 637198.8734 663743.5347 660616.123 590237.8006 624159.816 754851.7427 751927.5817 833542.7672 792546.7235 703227.7424 661665.923 620767.699 746030.2089 756046.7218 667252.9226 766976.8764 611909.2362 672861.0648 736071.7676 534212.1952 305636.5656 801369.103 716258.9066 796273.1752 784915.0946 634015.6452 476457.6899 727875.2087 775936.2599 849519.235 1402750.875 1312196.603 1988917.031 3894128.472 1639452.309 1635495.187 541238.0179 675361.0518 699059.9394 711864.1399 842502.3378 791066.3093 740378.4123 566569.883 737622.3745 749244.8241 940360.498 668012.6531 803504.2119 783474.5176 682235.0929 827114.0281 652328.4741 771601.0797 692888.4584 770677.2218 691591.3978 681578.1043 651814.4142 736807.2667 749653.2411 570709.9815 640447.441 660860.6951 631147.0647 690036.7895 446852.2652 678853.8283 519109.2743 638412.2608 651781.6166 634827.3056 778750.2758 621721.3668 742459.8545 713156.7124 716451.3221 748659.645 1750767.17 2216856.572 3884849.501 3438892.704 2441755.861 2543384.231 747207.5766 701118.5185 708230.8074 639437.6832 599059.8466 760762.2801 580827.4316 642012.0109 452071.1166 590744.3509 738149.836 557304.8284 760758.0021 577174.1393 641070.1228 627917.5577 695271.1118 789670.6151 776833.914 778909.1337 694093.93 780819.6478 488529.173 663597.7186 795251.712 658966.7094 764139.4587 788798.2456 652999.5169 677983.6152 659384.5341 630627.3576 605951.1019 504521.3061 541016.0825 786471.6894 679477.5524 712214.4022 864420.2366 695536.3521 744342.6967 690985.9132 2033650.229 2268232.411 3340652.921 3463749.178 2190968.308 2325792.869 685282.8145 749743.0589 781456.9544 551080.5339 566687.2415 798336.3006 840983.3529 713607.9397 766705.8818 498396.5598 726343.432 704097.6793 769994.48 798187.1811 740679.0189 709752.8389 954055.811 658087.2793 687593.5983 688891.6593 535568.3065 635802.8237 579880.7168 652188.5198 564263.3848 621552.9901 799198.7656 537433.6289 695924.5621 702634.9417 583886.4549 519386.7487 620391.1478 624691.71 744690.828 682018.1208 689920.698 433081.4391 772782.9776 1605188.781 2029051.419 3440624.265 870369.0103 304.9251_65.4 - - - - - 304.9251 65.4 4 304.9275_166.9 780127.2885 0 0 0 0 0 0 0 0 292705.106 286537.4128 324132.4581 0 0 0 329708.5816 0 0 263862.1205 146688.6353 186971.2365 247736.5411 0 217127.8726 0 244719.9017 147021.6219 0 219806.4025 0 0 378063.6084 0 211798.1348 0 0 138120.9989 0 0 0 235769.5136 0 0 0 0 0 0 0 0 0 0 0 409522.9404 0 254860.2639 0 0 0 0 399209.1682 286325.6805 0 0 0 311397.4457 0 358706.0291 204169.3708 162972.2074 0 323559.4333 314307.1102 0 0 0 448402.1703 0 248391.587 302020.1828 171958.3209 364326.7792 0 72370.36827 365715.7523 516569.2287 118110.6569 298256.8915 315523.54 154924.9139 296957.8874 448197.2752 0 193819.7035 308189.0658 0 0 0 0 0 0 0 0 307850.2711 0 233362.0326 296242.6323 281310.7475 329604.451 174343.6658 0 329901.2774 223897.0928 424830.226 245703.4486 476195.3235 0 0 246451.0113 189254.785 179274.718 249597.9642 444493.7082 525251.2478 235709.9449 0 162132.6022 259750.2638 0 0 454588.248 324852.6115 145698.7864 0 167872.1179 202747.9082 314635.572 69490.83952 0 0 0 272325.3367 245101.5943 0 226980.0038 0 278041.3078 183787.5693 248440.5704 371783.7759 252968.222 271883.0593 259297.328 376118.4352 325845.5309 276807.8353 284477.471 324884.3308 428701.6049 461777.0719 311886.4293 210532.7729 434650.2238 0 265592.8701 272271.0694 119730.6164 157397.1012 338820.8637 470262.8018 0 58387.27414 0 0 0 0 359094.6041 279407.1552 0 620255.7274 0 104843.8785 270772.8472 0 288749.7767 61689.69945 217039.97 0 0 0 0 188138.8658 304.9275_166.9 C14445 Tris(2-chloroethyl)phosphate M+Na-2H Unique NA 304.9275 166.9 4 304.9442_20.3 617529.8224 703896.2956 614603.5416 0 356609.3615 377474.6844 330014.9298 581967.7776 375703.4731 419763.337 542921.894 475700.7092 604080.1984 456461.3723 518422.12 653675.6869 915722.4865 574702.2422 1014014.278 533312.9996 602911.6614 469913.2408 453661.6867 394720.8194 384779.9492 393442.9705 398467.7249 535760.059 474740.2463 357832.6668 383674.7097 375172.4015 583429.2346 528067.3769 428805.0218 345333.1806 475592.9686 479537.3985 418438.8004 421208.4084 435678.4261 488648.8903 701609.5004 573423.7199 427034.0349 464427.4463 0 0 3271100.458 3110912.629 904980.2916 962194.0978 276064.7206 237034.4664 369386.7001 815686.0972 535160.067 414441.8606 937882.598 466935.5495 435904.8807 260606.0951 502112.4891 504693.5921 488420.2879 350107.8202 361186.5822 547813.1667 335962.9125 255265.7988 292876.1567 210717.1581 224874.6142 243739.1566 397399.2449 547741.2549 385910.7304 271617.7716 312870.535 192839.1105 243242.5307 247578.9575 471943.7967 290384.3402 491806.8997 454653.592 299540.306 364306.7825 269058.387 397494.8056 378039.0419 772968.0705 518911.8595 525918.6758 933587.6773 989584.7743 3358427.279 2436612.225 925787.1166 1004566.745 126796.9632 131692.3919 493439.9834 0 538585.8381 109038.159 482588.8662 79683.55732 158084.0516 0 1122215.7 848055.0374 191249.2771 892664.4067 157685.6324 440674.6344 529875.8408 351302.0506 254746.5244 362611.1966 218411.0388 77363.17058 364099.6804 484147.4788 1631686.983 1220456.071 101948.5754 469188.567 636054.3537 1552785.506 311313.7311 582534.2434 553173.5055 79010.10167 311771.3215 257751.9818 344974.6795 249477.2215 383757.6603 249154.1907 406796.725 337696.6247 863547.8047 921964.2203 3252019.531 2789412.332 820194.0249 802798.4114 99665.41101 77679.65457 490613.2812 15505.02068 119501.5085 64242.08864 252926.3498 394851.0381 65162.71591 1109754.807 1010012.16 313083.1705 241300.2298 478684.8714 310167.2775 526697.361 369781.8109 257219.5531 716038.9401 55045.3699 80079.05613 515242.4494 1339707.17 432120.7743 336798.9724 883805.5864 873318.6902 139566.1386 738316.2858 527616.4596 378598.4699 811381.3786 427970.4994 395211.2254 408048.4155 354265.2859 211341.436 316248.9971 350500.2299 936549.2365 1063361.918 3217735.606 1027880.125 304.9442_20.3 - - - - - 304.9442 20.3 4 304.9626_155.6 0 689758.0659 432497.182 0 547252.7659 672712.4553 502136.8711 919985.4524 459013.5918 655990.6774 506444.6288 501069.3986 770766.5009 727592.9491 888624.2841 532702.4948 969709.1071 604422.2865 523832.6794 817391.2208 938401.4757 635377.0317 848690.6911 818656.5185 635800.7563 798802.182 815194.2513 1085759.695 808544.5829 1393182.648 491043.6442 751058.4114 920079.4683 867649.2647 816381.8553 987915.2268 1087911.615 728527.2324 805630.7419 929436.0121 813948.5402 927088.8783 0 878580.5753 818634.9732 548520.0223 403641.473 1000521.849 993513.7449 558692.6022 411344.9935 713472.8563 657575.723 623853.4905 761736.1585 750761.5243 748681.137 521620.7497 663406.0976 760486.5635 871874.8519 825896.3288 828899.6851 759030.5729 822941.4655 543315.5302 1166318.788 745287.4326 418974.817 600009.3905 724600.1831 413790.8814 616916.1944 694033.9995 628221.4622 384490.3235 693869.6846 1067418.834 668361.5954 840172.8915 824131.7468 226400.1254 815159.7509 520828.0304 668731.9051 1207315.763 554688.5279 844615.8068 916497.5765 1149686.911 1173305.779 661752.5284 1185133.648 944396.2475 895463.6626 842910.5385 1146748.88 604311.991 401579.8102 619322.9028 931997.692 1004104.312 751489.5845 1014804.115 581646.5849 723787.4629 754941.904 848628.6914 917175.9229 732670.0787 1009467.084 885310.4249 749681.3511 664915.4183 979295.1027 655709.1709 1046798.319 831495.4276 941814.6426 659971.7819 982886.5744 1225353.445 801110.2413 899360.5145 1023889.303 947187.3007 997448.5056 954225.869 789965.7482 1042874.076 888352.3757 869197.8599 826332.6171 1116940.019 1052858.718 904624.0519 0 1252775.77 1147003.999 1066050.95 976210.6228 1041861.211 684769.9857 1126014.016 937069.1023 731568.207 671759.8733 664699.2773 1054014.497 1056256.715 950957.5073 820863.9402 652389.2177 1018531.77 747794.3829 825761.839 993506.7779 965955.1885 719447.3668 1032624.766 974657.0816 877861.2963 1071282.812 586122.9707 1003027.888 501036.1043 836363.1961 1050190.237 1099116.578 588321.5733 735931.9298 364985.3177 1163713.332 1044112.084 1047959.253 1061582.835 820712.6087 330143.1613 818808.5188 391193.2066 895364.6487 554776.1981 1063148.577 801397.4633 1006641.782 444089.8528 862897.9787 625691.6491 398061.4991 1008950.744 688048.8286 304.9626_155.6 - - - - - 304.9626 155.6 4 305.0083_43.1 0 0 0 0 0 0 0 0 1610263.814 672774.6334 0 0 0 0 0 894810.3793 0 936282.5604 0 0 0 1414945.695 373975.3475 0 0 0 930049.3332 0 0 0 2092827.791 0 337605.6292 2960456.113 15824398.51 878225.3449 974096.734 994513.9668 1780341.976 0 3979737.487 0 0 0 0 0 0 0 0 0 0 0 0 0 26454248.87 0 0 258198.733 0 0 0 0 409567.6539 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 78314.74449 0 0 0 0 0 0 1121329.574 35676101.85 0 32878.34694 0 0 0 0 0 0 0 0 0 0 0 0 929469.4464 4681503.661 1302365.482 1551813.323 1543485.182 953695.9202 0 728807.765 0 4535291.882 966617.1967 53627591.33 1033325.412 1198897.686 0 0 1940177.977 0 0 0 1310331.2 575850.6021 0 828325.9141 928826.6065 893863.3434 1385992.871 0 1040199.537 1022258.44 1144899.785 1060051.627 0 1409393.455 0 1102593.953 742907.1846 1307106.831 0 0 0 0 0 0 0 0 0 0 0 0 2898262.161 0 0 4922838.382 0 1754912.385 0 3682255.842 0 2120443.472 0 1630633.605 2039489.633 0 1340633.996 0 0 2885614.81 783446.5881 3753799.167 4162476.248 0 0 0 0 7582274.274 6099297.324 686151.9823 2991954.14 2644957.239 2280703.782 2531007.392 2678258.51 0 0 0 0 0 0 305.0083_43.1 C01269;C06969;C10401;C18380 5-O-(1-Carboxyvinyl)-3-phosphoshikimate;O5-(1-Carboxyvinyl)-3-phosphoshikimate;Dorzolamide;Rhein;Calcium levulinate anhydrous M-H2O-H;M-H2O-H;M+Na-2H;M+Cl Multiple NA;InChIKey=IAVUPMFITXYVAF-XPUUQOCRSA-N;InChIKey=FCDLCPWAQCPTKC-UHFFFAOYSA-N;NA 305.0083 43.1 4;4;4;4 305.0171_217.3 810228.3882 0 0 0 537862.7794 427300.6913 571376.4852 602377.5728 620585.9421 538886.5116 819541.0563 568982.3681 675421.5005 785635.2149 656660.4534 487712.6887 304752.5288 750375.2148 864617.4774 376587.597 620326.3213 707729.0512 814501.0685 658664.1559 544939.9056 823685.1555 585882.3075 519295.2187 855562.955 575151.3131 623959.5378 719440.0159 701023.6548 782406.1808 0 850399.0573 618651.5703 589619.7657 613521.1086 503987.6696 658030.3467 750499.6164 0 361550.2404 797751.0995 699210.2426 562142.2443 0 0 264577.9553 0 200196.6542 641775.6284 863122.8881 876994.9307 675521.0752 740181.8632 578487.8501 561262.7649 554061.9718 732075.7405 763119.013 983294.2694 517041.1621 597439.7082 620838.1316 407763.7657 628535.6347 648844.8865 671163.0007 429249.0249 810636.5998 606445.7548 501022.7158 850873.1111 524299.0138 783256.4884 784969.0467 514566.0208 579091.67 520835.0573 839402.3339 752132.1326 630511.6635 489849.6442 793586.6945 0 0 793223.1212 788278.8449 853487.3952 443813.1781 1226855.336 728024.5811 372290.1446 0 746138.3788 0 119048.4412 483831.6114 679914.2433 688643.4572 560168.7142 523141.2938 518662.9154 906803.1044 746955.3542 332102.6301 602081.4763 606317.7561 551061.9454 228881.2954 545929.1581 854947.9621 548356.9763 413273.0902 487216.5359 646521.5694 404075.423 1028498.196 604576.4285 415426.728 427089.9391 285324.1319 905368.039 425395.249 763178.9305 968831.7347 542194.0075 591331.4075 486390.4302 903918.418 651646.6333 600376.9833 716932.7521 691627.9536 593346.9155 836696.6986 491682.141 754078.1028 606833.4409 457649.911 411560.2798 585957.1158 528384.2879 973369.259 281092.971 491548.3149 387332.4975 480818.6823 685152.2195 457608.5767 775832.8985 304151.3051 656336.7037 637460.7551 343514.2742 513358.8684 744375.9183 376732.2308 342659.926 894371.7858 214542.3623 684189.0438 616090.8458 637605.5916 795889.4108 489662.2404 458889.9657 613775.33 481065.4111 344604.1484 538748.9891 562190.3528 355955.2707 750920.498 549595.9845 340003.5244 867854.4482 369092.9757 383241.0682 944064.0201 1073668.091 545434.671 917888.6352 985272.2535 1132402.867 442535.7182 513977.424 746193.1754 499012.726 305.0171_217.3 C02355;C13623 23-Cyclic UMP;Monobromobisphenol A;3-Monobromobisphenol A M-H;M-H Multiple InChIKey=HWDMHJDYMFRXOX-XVFCMESISA-N;NA 305.0171 217.3 3;3 305.0537_39.8 0 0 832881.0551 0 0 0 0 0 0 0 0 8625358.606 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3846128.447 2336345.779 5126786.578 2644340.027 0 0 0 0 0 0 0 0 0 891013.5126 751520.6047 0 0 651481.8068 713320.2213 5447352.643 0 1268303.149 0 0 0 1438472.395 0 0 0 0 0 0 1680062.931 0 0 0 0 0 0 0 1936638.113 0 0 0 0 0 0 0 0 1743607.631 0 0 0 6262384.138 27966429.52 4355359.021 0 0 0 0 0 679090.5019 598898.2313 0 0 819017.2176 799110.8384 0 0 0 28514892.16 0 0 1009694.023 0 0 6077613.347 511578.2111 9831576.009 0 4626524.556 0 0 0 0 0 0 0 0 0 0 2319332.389 1862190.944 0 747296.325 0 0 1362930.04 0 853478.4837 0 0 0 0 0 0 0 0 0 755800.1293 745204.7737 0 0 226378.2946 133805.2999 0 0 0 0 0 0 0 0 14514462.43 0 0 0 0 0 0 0 0 0 0 0 0 8414909.328 4914192.834 0 0 3638854.777 0 0 0 0 7667048.035 0 0 0 0 7749824.39 0 1425154.921 0 188382.3308 205110.2384 0 0 305.0537_39.8 C11112 Isoprothiolane sulfoxide;Propanedioic acid 13-dithiolan-2-ylidene- bis(1-methylethyl) ester 5-oxide M-H Unique NA 305.0537 39.8 3 305.0803_222.8 130449.4091 0 142299.2823 0 687059.3592 709652.2817 1070989.241 1587175.098 458955.049 1220679.265 1066851.167 1258908.25 809154.8038 483290.709 1124945.876 911318.1523 844234.6256 1363549.623 1078456.686 670419.1828 1590049.132 1127535.881 1500769.434 695389.6442 2002995.963 2017887.099 1423091.546 950614.6572 1137449.832 718714.8873 770124.1591 1053366.458 1396723.558 565523.4445 591838.7801 615788.8131 750804.2458 1244646.725 948815.9296 974004.0478 564015.0496 1281093.298 1145041.493 1057022.869 2984556.498 1644653.546 613380.869 1198695.559 150949.5636 0 0 549807.5227 683089.3586 995222.6525 1410947.617 1005025.859 1535208.364 1034549.029 1256823.639 1836185.259 952910.7162 1390938.299 1139782.072 401837.1257 741052.2829 1301202.366 1620297.789 927546.969 1134069.375 1218503.738 696564.9015 1358778.048 2170057.341 2093279.323 1399949.403 791541.7156 1188453.935 883031.3961 683846.2224 1021504.19 451564.2129 817778.225 948110.3281 315531.5511 1390007.588 1173903.983 1271646.306 1846729.668 1378341.783 849649.513 1697687.014 757594.8275 757030.2142 974431.412 0 902791.6887 0 0 0 0 323153.7527 925875.6823 1003627.703 667013.1994 1086574.646 1736120.831 1731312.242 1336053.848 872362.5928 712954.496 833332.1299 1973076.491 297139.0226 440732.0896 1345396.801 818023.2036 1149296.4 742765.0026 878175.7263 1683173.529 1930356.11 1753596.929 1362638.196 745196.7192 1172020.247 756764.512 1089437.861 1376230.807 1280782.099 779787.1821 845391.5086 1440883.013 1367563.733 1415668.572 1835456.252 1315745.99 1173211.909 788826.0703 818485.754 1092338.177 1360600.071 981036.532 1166967.277 666058.4583 1020652.946 81063.00406 0 236584.4832 478442.8871 872504.6036 661833.6926 906813.528 923215.7462 875370.3656 768222.462 1064970.814 606181.6573 522380.8802 593542.6281 1575960.345 1776857.743 1449282.148 1464720.992 399288.4536 596599.3425 1929823.635 1136017.4 2054025.849 1352197.139 1645343.234 1595183.294 1310549.344 852670.6563 1618405.662 735885.5637 1030280.723 1415993.687 1400898.361 845687.8529 1419291.553 991142.3771 1290494.916 961555.0945 1057858.331 1763185.209 797542.5097 1545617.62 801033.5423 946632.7572 675893.7913 503164.3292 305.0803_222.8 C07877;C08564;C10246;C10265;C10484;C18679 Chloroprocaine;Portulacaxanthin I;Batatasin I;257-Trimethoxyphenanthren-3-ol;Isobatatasin I;Phenethyl caffeate;Caffeic acid phenethyl ester;23-Dehydro-UWM6;Prejadomycin M+Cl;M-H2O-H;M+Na-2H;M+Na-2H;M+Na-2H;M-H2O-H Multiple InChIKey=VDANGULDQQJODZ-UHFFFAOYSA-N;NA;InChIKey=KGYHMWVRKYFQQR-UHFFFAOYSA-N;NA;NA;NA 305.0803 222.8 4;4;4;4;4;4 305.0857_19.8 0 0 0 0 551681.6756 440900.2638 0 0 217002.2508 169628.7987 227422.2931 317200.2318 203256.6202 0 160789.5686 211916.4969 180207.627 89275.46956 135990.6215 0 134208.0187 199013.1224 0 88629.25089 363406.3768 373203.6444 0 128753.4902 273618.6579 171168.9076 1270198.306 238985.1918 241572.6554 0 1222821.977 0 125198.6403 128797.5015 0 0 127880.7426 0 0 0 465263.2686 439641.1946 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385936.5966 0 0 0 0 271963.0401 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156164.9235 0 823966.1958 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 77542.14615 0 0 0 198144.3458 200942.5379 207146.3442 0 0 0 0 0 0 0 0 0 699575.6329 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 635122.6179 720275.0588 622175.6792 147568.5993 722412.0466 0 0 0 0 101371.7648 183277.0534 0 0 337786.4656 133900.6828 672236.0746 105736.9438 0 0 140138.6746 38867.22828 0 0 0 115791.3224 570501.9287 0 0 0 0 0 305.0857_19.8 C01677;C04333;C04420;C07366;C07877;C19267 Coformycin;Bis-D-fructose 21:21-dianhydride;Difructose anhydride I;Di-D-fructose 12; 21 dianhydride;D-Fructofuranose 12:23-dianhydride;Prazepam;Chloroprocaine;Levofuraltadone;5-(Morpholinomethyl)-3-(5-nitrofurfurylidene)amino-2- oxazolidinone M+Na-2H;M-H2O-H;M-H2O-H;M-H2O-H;M+Cl;M-H2O-H Multiple NA;NA;NA;InChIKey=MWQCHHACWWAQLJ-UHFFFAOYSA-N;InChIKey=VDANGULDQQJODZ-UHFFFAOYSA-N;NA 305.0857 19.8 4;4;4;4;4;4 305.1385_140.4 0 0 0 0 0 0 0 0 0 0 0 0 195300.7457 0 0 0 0 213559.9671 62473.44854 0 0 0 0 238254.9909 39800.54667 43115.51551 0 0 0 147486.7797 446605.4456 543100.648 77217.22745 0 130025.6499 0 96398.59152 45998.20734 0 0 0 0 0 0 72977.39951 48352.6411 0 0 0 113820.0467 0 0 0 0 482580.7667 0 0 0 0 0 0 0 0 455538.2169 0 0 119070.9231 155420.1145 0 0 0 0 0 0 267804.653 0 0 0 0 0 0 190331.4102 0 0 0 0 0 0 0 0 209047.4212 152087.706 0 65221.2598 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79113.19348 0 0 0 0 0 0 0 0 303596.5018 0 0 0 0 0 0 0 71440.65797 0 0 0 0 0 404312.3355 164527.5201 0 0 106444.6549 59608.44323 0 0 0 0 0 0 0 0 0 0 0 0 0 255156.7426 0 115469.227 0 0 0 0 0 0 0 0 47539.02862 77260.79646 0 0 0 56144.48594 413470.3638 0 0 0 0 396652.9026 0 0 0 0 0 0 0 0 185051.5158 0 36164.74201 0 0 0 0 0 0 305.1385_140.4 C01513;C09299;C09374;C09431;C09455;C09487;C09494;C09497;C09499;C09522;C09536;C09557;C09587;C09602;C09603 Lupinate;Lupinic acid;3-N6-(4-Hydroxyisopentenyl)adeninyl-L-alanine;(S)-2-Amino-3-(E)-4-hydroxy-3-methylbut-2-enylaminopurin-9-ylpropanoic acid;Arnicolide A;Dihydrohelenalin acatate;Confertiflorin;()-Confertiflorin;Eupaformonin;Gaillardin;Isotenulin;Ligulatin B;Incanin;Lipiferolide;Matricin;Ovatifolin;Pyrethrosin;Tenulin;Viscidulin B;Xanthinin;Xanthumin M-H;M-H;M-H;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;InChIKey=SYTRJRUSWMMZLV-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA 305.1385 140.4 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 305.1492_245.4 1147332.158 3189414.228 2641270.559 1731679.265 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265017.3372 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258362.5845 0 0 0 0 0 2842864.438 2766060.012 2721201.277 1460118.259 2863574.99 2640186.258 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2765470.596 2695897.293 1358815.233 2051098.443 2640932.498 2699887.343 0 0 0 0 0 0 0 0 0 0 0 0 0 0 530551.4643 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 2780351.74 2477479.211 2129573.109 2251817.787 2427802.179 2347315.764 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196773.5934 0 162688.1107 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2948646.13 2767683.251 2790944.022 0 305.1492_245.4 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 2M-H;2M-H;2M-H Multiple InChIKey=VYFYYTLLBUKUHU-UHFFFAOYSA-N;InChIKey=QHGUCRYDKWKLMG-QMMMGPOBSA-N;InChIKey=WRPWWVNUCXQDQV-UHFFFAOYSA-N 305.1492 245.4 4;4;4 305.1738_156.3 0 0 0 45503.22541 673751.9645 365970.4485 337547.0603 242652.039 391281.6763 336936.7521 327511.7231 329265.3579 461849.2373 376188.0771 303105.0245 319400.8377 376688.8373 362558.4382 340999.1228 365955.7266 427394.2116 330373.3952 424169.9051 811754.5752 0 583917.1537 349160.0193 378488.3696 406644.8156 510166.4209 584029.9492 456222.8842 555893.421 334710.7185 390166.711 590027.813 469875.6884 337508.3072 361660.1875 288277.5015 321536.3751 318018.2807 203964.4751 293254.1437 406540.0305 468034.1555 0 0 0 0 0 0 314503.785 528579.6822 297566.6604 277360.7967 293286.8858 210018.2397 234863.3713 330201.0284 306132.3601 275986.2381 407786.9212 1227248.903 702611.193 302988.1182 424073.3521 286945.3793 305523.4482 299318.316 381129.0519 326244.9039 285336.0365 365149.516 106172.3594 337372.445 250010.4519 312774.611 303211.8737 438720.9595 279764.4186 332234.1281 307475.9536 245872.1417 379088.529 293341.8173 357900.4742 327855.3072 460258.9637 323372.5621 305978.3824 449426.2284 378537.5179 230243.6156 0 0 0 0 0 0 396354.9373 0 532790.5109 412005.6726 336836.9775 528085.9389 333201.3551 314709.8701 307503.7868 395040.761 347076.8084 289412.7226 344767.7977 356633.188 330342.2009 0 401764.8469 453946.8975 528293.3619 513022.6533 507959.1947 0 332429.3636 650058.1122 273824.1645 288966.042 310453.4709 393955.894 262676.5472 319160.2619 249846.6649 269662.2746 457362.1641 395098.4614 286709.2601 405885.9486 381600.5478 338428.7126 0 361513.3483 285974.0774 658948.2014 519607.7111 0 0 0 0 0 647465.4771 892285.4464 330557.77 588556.8576 0 463928.1081 309002.983 422918.575 328721.6714 393781.4459 0 550321.218 309521.3696 255068.7759 287676.6461 291974.9562 399073.7887 267603.5351 303221.2472 552378.2682 449893.4268 228440.5982 237953.5182 305317.2889 242952.925 398079.0062 154484.7689 267965.456 218744.7182 0 390550.1524 252155.4129 355572.3005 334435.4221 600373.274 360604.2002 285796.0573 292249.3962 420349.1368 0 0 0 0 305.1738_156.3 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 305.1738 156.3 3;3;3 305.2379_232.3 20000740.23 67310007.96 51578311.87 49269819.73 1742817.47 1789306.027 0 1622762.52 1657674.802 0 1587305.286 1700035.855 0 0 1590318.151 1758295.125 1666865.997 0 0 0 1626259.46 0 0 1704478.572 1743261.658 1744424.942 0 1613457.22 0 1568916.225 0 0 1590632.946 1621052.339 1580657.472 1661113.231 0 0 0 0 0 0 0 2103071.686 1725035.762 1732110.253 47089981.81 44159682.49 57689281.49 38010970.47 46401758.59 47106705.75 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 45932703.57 45284046.19 37188500.16 45733872.52 43944598.4 44161903 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45552625.7 45287108.5 45642485.41 41408900.42 37676134.18 38075113.51 0 0 0 0 594515.8625 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50240052.66 48612129.7 52377989.11 11105106.99 305.2379_232.3 C00219;C09057;C09124;C11897;C14493;C14605;C14956;C15176;C15252;C15367;C17920;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;Abieta-713-dien-1818-diol M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1] Multiple InChIKey=YZXBAPSDXZZRGB-DOFZRALJSA-N;NA;NA;NA;NA;InChIKey=IKXILDNPCZPPRV-RFMGOVQKSA-N;NA;NA;NA;NA;NA;NA 305.2379 232.3 2;2;2;2;2;2;2;2;2;2;2;2 305.2469_248.8 184731926.1 444257465.3 361764914.9 355216055.5 871110.7187 1198071.472 94392.42162 0 1088092.32 0 275127.8694 0 60548.37196 0 0 0 0 0 0 0 0 0 0 2449866.012 1218758.594 1142228.83 0 0 0 0 0 0 554883.1435 0 0 0 0 0 0 0 0 0 0 3691434.645 1655241.158 1405888.188 393362394.3 392546647.1 396142896.1 287060468.6 431818912.3 459104420.5 6624773.798 6834621.046 4768501.734 4567580.067 7997025.205 4325859.96 4289885.685 4354634.181 4287068.486 5574973.978 6642326.305 4022784.084 3801120.622 3166433.572 6756554.626 6707613.083 2799389.568 4060869.678 3624609.995 3193441.509 7454051.02 7316137.918 4047598.485 3697092.613 5365316.465 4398811.643 3713605.798 3777317.433 4558343.533 4280939.022 3736381.964 3596975.936 3029075.969 4161793.778 4453401.287 5081815.167 4298944.782 3390509.818 4080562.314 3302596.553 7189596.911 7045981.599 438808065.2 430636618.7 283477200.4 351132068.5 403663813.2 383709942.9 6029146.285 5822006.384 2406418.603 4344530.897 3817534.56 2432125.794 4149079.683 2784739.341 2095943.181 3902096.554 2307619.645 2999843.884 2638216.404 3001618.395 3664882.387 3941800.104 3360752.106 3129287.745 3428729.009 3042213.671 6708795.22 6232560.864 2538061.971 3728804.787 7421240.87 3161438.447 2094399.907 4632436.354 5225512.013 3880830.111 3056548.58 4191409.014 3273412.303 1959238.606 3677844.787 3507283.134 2482338.43 3111344.197 3442599.317 3547762.579 6257504.082 5795364.882 426325506.1 416463372.9 367466780.1 339368523.6 354238864.8 337309901.7 168941.3295 403182.2093 0 0 13044053.16 0 0 0 0 0 2444294.955 0 0 0 0 0 0 0 0 913987.406 877909.7811 0 0 0 0 0 0 0 0 2558369.741 0 0 0 0 0 0 0 0 267108.2732 422204540.4 411107816.9 390700795.1 208349379 305.2469_248.8 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 305.2469 248.8 2;2;2;2;2;2;2;2 305.3438_245.3 636977.9851 3082536.697 2505103.026 2544102.088 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 2638017.926 2562380.362 2696854.516 1545414.458 2759177.493 2715988.553 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 2584249.069 2718360.099 1572278.467 1851184.962 2479643.403 2299640.905 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 2468467.689 2310820.633 1835842.501 2172476.268 2391228.963 2330579.902 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 2925029.327 2587053.13 2518142.169 908295.4343 305.3438_245.3 - - - - - 305.3438 245.3 4 305.8904_156 201931.8327 0 0 0 453419.5054 514576.6013 402858.6432 323805.9358 424339.9076 0 0 0 165205.4664 296815.2176 631098.166 268303.9619 525784.8958 543430.5311 281087.941 319893.0281 286389.3232 348167.9129 408967.6408 204143.1606 147698.606 0 461182.1917 0 303611.1962 387153.6795 375733.141 388890.8146 438739.4804 495767.0709 399273.7159 197783.824 417195.8126 220038.9625 486445.0265 351754.6542 314463.2111 0 279535.8391 333562.264 0 0 0 0 0 106854.2198 109768.9833 0 480726.262 566314.7516 422797.9085 406276.7528 524089.2456 528146.2614 495899.4865 468782.5632 613861.8311 515729.5012 322991.1321 451892.8382 350425.0213 552749.6788 515153.6003 421571.9154 445629.7328 440665.159 436460.8624 333964.1001 571125.0663 514634.9957 373457.3825 339818.9697 304618.4992 400863.7255 353405.8958 344686.9479 378221.4195 353164.7741 390611.0008 342425.5821 457258.6696 204813.5592 400411.2319 445081.1946 462939.4467 266042.6914 484810.8241 349026.7722 335634.1391 305160.2426 0 0 0 243812.2413 158010.6342 0 471716.8358 535365.1802 242689.0431 466308.5954 411881.0065 391553.5926 477423.4966 435985.4412 392586.6254 274450.8061 388265.0797 474238.4384 218774.023 388151.7001 507645.7194 492795.6839 547558.3651 305413.1924 481120.6135 459633.6661 657281.5529 626923.0727 481458.7336 474989.3679 258194.4598 216917.2218 439629.7373 463364.4268 278552.6578 120512.4356 170379.4397 486916.0939 206829.1293 408251.1772 251760.0837 401626.7136 462077.888 491474.492 302292.3938 449118.6338 313264.1407 404433.6156 0 0 0 0 0 0 436124.6908 571205.103 264431.2627 602343.1724 542965.1027 481767.7947 483161.8849 457155.8186 351438.5885 329574.114 544182.3538 502072.9222 289581.948 278306.0612 316335.4839 152631.4493 418459.1536 349425.2794 516533.3234 658882.2136 648023.0001 194483.8146 180598.2814 187448.1087 460089.7639 176612.0594 0 0 235034.1816 254515.8496 0 282286.7747 308902.879 339535.8555 250130.7511 268740.3712 237257.3811 166527.1521 353065.7332 0 0 0 389415.1855 305.8904_156 - - - - - 305.8904 156 4 305.9164_33.4 0 0 380668.8612 0 1374267.747 786783.6469 830533.025 1781085.407 0 1332042.392 1332000.556 2967962.379 0 1247178.041 0 1687986.298 0 1097464.689 1810516.83 874654.5228 1624496.021 1268743.05 548393.9986 1034438.225 2644181.184 1943435.256 0 2472069.722 1160395.529 1746740.622 1522650.37 892297.6486 1077520.43 0 0 879876.4652 1685762.073 1246971.378 689932.2001 1247600.175 1008844.384 1355036.428 1443009.849 1208821.095 2469101.573 2795748.686 810656.8669 1395125.005 0 0 0 0 0 0 0 1738945.88 753302.3935 0 0 1831873.273 0 959157.827 1301165.815 1101292.959 1628880.967 982866.8148 1499413.158 1209858.851 0 1535874.861 1839208.92 779268.0455 1165230.664 0 1386257.694 1424552.874 0 2508938.16 2348912.367 1205810.1 1594625.68 1200397.243 988188.4701 803303.7915 1614525.394 0 2929438.675 1066741.847 1700531.905 893157.6256 1697575.108 2508779.283 941449.2799 1114362.993 0 0 0 0 0 0 0 0 973949.4091 0 0 923522.1875 3174571.348 1713611.329 1392911.167 0 0 1409815.12 774261.1491 1687978.297 0 0 0 1739804.137 339996.4794 1465932.784 0 1695483.668 1670788.725 0 0 1394127.015 1387411.683 0 1189783.027 1591218.66 840728.5867 2619052.065 992280.6401 1838620.266 1117503.3 1956327.892 2060338.889 1802272.247 1580725.258 1363504.486 1273331.62 1219491.705 737733.7994 0 0 0 0 0 0 0 738725.6966 1098825.294 0 0 843334.0465 1196650.003 797702.2162 1072659.436 1513408.031 1594352.087 661547.6457 1880501.67 1393017.766 675066.616 614376.1825 1850570.936 990046.616 1890372.478 0 1717944.427 1957468.417 1140891.362 1477624.433 1887685.571 2799728.446 2287799.144 2207113.349 1007791.676 1607354.536 2682243.618 679788.458 2087507.349 792167.6648 1621111.901 2356101.053 1577436.894 1866362.332 818917.5452 0 0 0 305.9164_33.4 - - - - - 305.9164 33.4 4 305.9434_20.2 0 0 0 0 0 0 0 0 0 0 0 0 0 67483.3567 88733.421 97078.01759 173423.4358 164476.1889 117753.787 82110.93913 121530.584 0 143149.013 0 0 0 0 0 0 0 0 54572.88508 77041.59382 135777.0995 108072.7617 0 0 0 0 99838.25109 0 0 147075.9273 0 0 0 0 0 0 401642.0799 0 0 0 0 0 73858.03416 7951.821331 0 0 0 381027.0464 0 0 0 0 0 0 15180.5709 0 0 0 0 0 0 0 90374.62772 0 433171.9632 0 0 0 0 0 0 0 0 0 0 43826.02922 0 0 467824.7774 0 0 0 0 527574.975 321026.8974 0 0 0 304430.3547 0 0 0 0 0 0 0 0 83699.47421 103874.9183 0 102092.757 0 45374.61263 35596.14017 0 0 0 0 0 0 44762.29842 190016.3954 127810.8376 0 18749.32624 0 213070.5115 0 56808.01226 0 0 0 0 22569.66331 27599.38721 556524.2256 0 0 0 0 0 488600.8636 367590.6125 0 0 0 0 82035.75178 0 0 0 0 45908.32259 0 96813.83972 123702.2567 0 0 630490.1206 0 44151.27302 33362.25256 0 80172.6825 0 0 0 154784.8135 0 108787.4033 0 0 0 73489.04827 48871.42214 0 0 26413.11467 87158.32145 0 0 744423.4489 0 0 0 0 474903.1612 154799.9592 305.9434_20.2 - - - - - 305.9434 20.2 4 305.9749_20.6 330263.6643 0 0 0 873055.5037 344391.6811 279308.4892 359861.2459 456725.4535 342014.9604 319345.015 0 376095.4562 322516.686 294381.1332 280840.7367 830963.7853 276822.0055 322778.3433 280575.3836 379298.1713 396017.2607 447264.0285 336555.2662 311269.4868 864629.2511 301665.4067 336132.4753 400697.157 362629.3438 358415.1088 318945.8767 367196.89 339693.3061 359405.1935 301074.8299 371309.8622 342542.7099 335310.5461 299800.544 374124.5262 443654.0445 339295.2766 352163.4207 724005.4445 1077103.122 0 0 0 638860.5918 510887.2088 1705914.272 326786.8541 332464.0549 332962.8935 316341.367 348845.8014 319132.5737 323277.3118 333977.4396 334409.8065 317639.2711 363121.3406 539053.7155 351616.1228 367369.903 349729.8141 354307.5216 399792.2018 375017.7572 341031.2661 410219.4142 382521.2213 375758.3839 368389.2688 384493.0796 364211.5961 336276.0331 360310.4535 362934.979 370606.53 359431.863 375150.098 389699.5566 348168.2324 355263.4281 390003.5992 374873.3671 349369.7426 521701.6035 358911.3358 377222.9691 388437.8003 427556.0631 377615.7744 464377.7406 431357.7995 793863.27 785952.7029 412649.3475 309461.543 280321.9111 384082.105 271245.6752 525457.0535 255269.4317 456229.2766 421919.3394 335781.0083 1107168.105 391460.4963 179905.1813 520075.7579 336674.0611 241635.4933 383951.5418 557630.9756 322716.3257 271744.4268 279651.3382 442882.5773 389069.6218 241678.318 261587.6493 262855.6797 270046.0599 268422.8974 317851.0162 498979.8677 249259.3435 591245.2717 706121.0998 519529.4812 463236.8682 764135.059 428434.9686 340924.1565 383661.1691 425101.9496 443546.8832 360807.3751 418026.4651 696452.1066 334822.1517 0 349375.0463 1280284.064 613723.4389 334588.9558 222885.2233 325844.3236 171211.3187 191383.992 263103.416 299261.9067 348119.319 363648.5682 344246.7244 308942.0755 386624.5572 528691.724 420719.5968 402848.2118 349076.5969 279017.4211 284895.49 308954.5933 233290.7624 270083.7051 283717.5044 281128.9668 326318.0213 220726.2419 278692.6186 346706.7904 269694.3374 339549.9352 334387.3542 441237.1668 350784.2807 365963.0331 480376.5277 383875.2654 276125.8223 461711.9131 360206.1887 325571.5685 1356808.984 756709.0127 976610.8505 454807.3892 305.9749_20.6 - - - - - 305.9749 20.6 4 306.0837_100.6 236748.9934 0 0 0 61493.85589 47977.38205 108697.2742 76594.96302 89773.11354 132551.8114 145905.0671 123819.4122 166673.5471 179228.5426 345180.7032 230792.217 164526.1084 52179.90632 199416.3866 85379.48231 100352.118 105244.5475 171605.2953 108030.6858 83280.96334 75494.04065 82306.22642 106258.6031 64859.71574 140993.4355 86444.74358 103468.8073 111193.5517 106801.292 90178.18714 138846.9112 175270.1598 137802.2236 199986.0499 95042.72785 121718.6073 171419.2174 0 0 419842.7165 40094.44868 0 180750.0832 0 0 0 0 109845.4025 87028.73856 77237.87509 106618.7874 83891.36316 106938.0316 98300.37805 128813.961 100869.9131 125736.2558 90126.80602 109413.2808 85889.51663 100139.8833 100749.5104 103656.173 96277.78992 112481.6902 92927.93919 100063.038 86441.59838 99436.58991 89249.637 115493.7052 109384.5081 84348.89339 92012.17049 99317.2496 113725.3792 95012.32223 92018.19063 95949.69259 77608.11336 93631.23255 100699.9328 0 99486.87574 89073.10541 103771.2638 93838.92719 92515.20585 96414.30532 0 0 109709.2412 0 0 750699.4461 152564.495 113413.076 62234.57305 0 50514.71468 94956.54582 112012.0991 45784.41459 47617.31879 108720.3954 173224.8992 0 297855.07 0 96447.3915 114970.1041 0 224945.0529 220372.8939 92408.87168 108203.476 59004.17519 82917.6186 63147.19354 68413.22275 61621.51501 57274.3762 67441.38643 66551.75562 103390.2738 108937.0557 55556.42038 92378.91543 116802.3117 67963.87908 91212.01519 83700.66091 134876.0289 0 99438.1394 90897.82294 70509.46325 0 0 0 0 0 0 0 0 159822.2807 127257.1993 129696.1745 89938.4968 127513.7943 100916.5308 128377.4878 111514.963 193322.479 204575.6252 139720.5745 141496.8998 160863.21 175047.359 234963.6171 442452.4283 95192.74261 155259.122 120429.6557 121101.5643 161593.3154 118060.7811 173691.6379 105115.9595 63884.84445 43066.25942 52970.29784 88340.72992 100438.3912 118654.6531 84986.47759 130816.4631 61529.19643 103227.2086 48706.05908 79996.1014 48884.61746 330899.7307 0 0 63298.24709 306.0837_100.6 C01169 S-Succinyldihydrolipoamide M-H Unique InChIKey=RJCJWONCSKSHES-SECBINFHSA-N 306.0837 100.6 3 306.2503_246.4 39418538.03 94765168.05 77557996.15 78767938.41 429675.4033 540149.9475 886383.5329 467354.6537 710449.4982 907288.5875 564924.1402 904915.0546 0 0 976235.7291 607125.8952 721285.6511 661386.3256 711353.6248 628542.3615 1180360.898 0 531901.8638 522184.2401 459829.7109 670039.9564 529671.4887 178507.7131 591369.7107 1306041.317 387800.8662 1022446.037 687015.4553 1325001.644 1275513.944 766580.0699 1185194.045 1070650.129 1165294.304 776142.2383 1857313.688 1859514.389 375498.916 851416.796 590960.421 640534.7379 85880976.42 84179106.4 89665375.98 64799331.1 93560451.09 95706814.42 1611474.728 1654960.563 1688689.116 1977682.561 1855353.483 1390510.514 1800829.972 1462074.603 1658567.995 1904697.073 1861527.104 0 1536629.878 0 1173038.838 1741614.566 2144367.097 1859551.949 1709695.672 1896674.715 1610356.05 1642065.146 2014011.339 0 1827123.959 1736353.248 1656942.922 2462457.348 1740122.575 2633454.703 2951837.05 2324633.348 2079916.125 2236087.028 3565387.903 1494147.468 2004208.675 1657779.77 1907573.006 2233988.155 1690294.38 1552256.081 95481786.44 97631684.82 61741265.68 73432095.41 85182831.09 83495209.19 623027.3762 630268.4917 2037580.026 1070102.489 642458.093 0 1372925.469 0 0 1992901.215 1216035.344 1496721.503 1595218.984 685647.5888 1520990.418 1757822.373 0 898993.2911 808801.2699 1632183.165 877529.6966 680564.9688 0 1350760.97 618801.0857 1464100.289 0 1206509.263 1643577.542 852362.9347 3508963.403 1097513.975 0 1196783.047 1744055.524 511592.5495 0 2174639.8 1486016.533 2349494.96 848569.0672 632865.1587 89055512.92 87641507.24 77460972.42 70358966.82 72871273.23 71118565.13 0 0 0 0 1230348.791 0 803087.3701 0 0 0 0 0 0 0 0 1964380.294 923923.7869 0 0 0 0 0 0 0 0 458839.3602 597101.2616 0 0 0 0 0 0 0 0 0 0 0 0 86403865.21 83890792.3 80056255.81 41122550.88 306.2503_246.4 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_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple InChIKey=HOBAELRKJCKHQD-QNEBEIHSSA-N;NA;NA;NA;NA;NA;NA;InChIKey=AHANXAKGNAKFSK-PDBXOOCHSA-N 306.2503 246.4 2;2;2;2;2;2;2;2 306.7604_30 0 0 0 0 1242578.234 1260941.65 2368902.712 3682409.223 2685377.842 3723886.717 3115796.641 2509353.298 4058080.508 3980247.209 2682022.498 3932816.723 3407108.878 2785968.224 3544392.739 2722909.063 3662330.296 3522166.779 3526439.914 2095826.229 2132425.398 2101511.704 3354741.641 3127552.19 2812206.243 2403623.745 3320190.825 2974676.918 5327852.08 2285732.422 3043159.558 3357619.227 4189268.303 2172787.971 3058158.2 2309028.909 2021434.761 2568522.772 2010460.37 2096345.39 1156932.668 1253738.484 0 0 0 1991508.234 0 0 2714845.63 2620423.606 4559454.853 2975155.792 2736577.298 3618533.96 3139364.548 3880866.902 1662538.832 2195844.729 2122928.711 3795675.754 3014761.075 2561127.423 2909572.148 2513696.472 2708030.534 2611760.155 2211166.839 3040873.525 1588056.263 1615287.756 2454225.319 3047092.852 2328481.545 1577844.793 2909491.476 2932655.061 1411318.916 2008971.133 4253955.096 3782628.25 2533964.064 4123283.827 2928195.788 3071124.745 2229291.188 3851107.888 2091653.293 2712296.306 3990885.21 2592648.671 0 0 0 0 0 0 1904340.863 1838298.094 4526626.739 2379585.632 3618536.644 2739277.686 3211309.248 2860249.594 3291094.966 1779152.552 2299562.495 2506467.668 3085783.318 2519975.611 2686636.223 2621690.41 2819248.913 2934144.5 3307173.073 2834270.706 1995379.043 1344328.598 3025943.225 2448833.963 2213021.196 4347993.763 2644542.206 2667352.555 5050462.359 2355843.313 4500046.657 3099726.665 2895726.859 2648990.395 2416446.769 2226614.449 2695122.147 2754472.915 2067835.752 2603757.617 2256617.391 2253889.888 0 0 0 0 0 0 1757528.209 1988037.061 2691705.899 1977008.788 2132445.65 2268638.482 3093527.021 3492661.082 2719457.577 2189322.553 2263555.173 3411607.82 2107308.419 3898296.213 2633703.845 2263478.606 1760531.247 4038153.513 3061435.065 2056714.386 1593833.892 3096185.683 3053629.827 2259421.593 2110364.659 4916963.009 2112888.519 3825373.512 3767395.903 3754821.536 2636612.162 3630749.775 2735616.609 3495718.76 2214155.669 1830059.803 2052726.392 2991085.831 2606337.522 0 0 0 0 306.7604_30 - - - - - 306.7604 30 4 306.7949_40.6 2936333.573 0 0 1448992.466 4585830.604 4720523.158 3370644.913 3124841.055 3395870.209 5137825.937 4622856.741 3923163.509 2802415.948 4216506.121 2971632.941 3964082.728 2642721.357 2795215.59 3535040.156 3835555.715 2911965.932 6024386.593 2208254.284 3812862.517 4222629.053 4942272.086 3046398.1 2721161.322 4381268.894 3857606.296 3229178.586 4194041.913 3459884.044 4392772.223 3976677.436 2606901.716 3287746.741 4422580.561 2695011.843 3380817.657 3542652.147 4089766.427 4842449.075 4473512.306 4284165.608 4287808.769 0 0 0 0 0 0 2106806.703 2310413.135 4196221.018 2730749.254 3494853.429 3240432.402 3590409.853 2961485.494 3449274.265 3835147.631 5876433.592 3988892.125 4994744.91 3264775.691 3731369.952 3989652.996 2210994.693 4339879.056 4350634.043 4095066.068 2113653.292 2426700.693 4085012.621 4952223.437 3711966.686 2852227.953 3990463.589 3502819.807 3889372.567 4216287.801 4345565.327 4383941.909 4048673.386 3315911.598 3052625.438 3997083.714 3515833.173 4652012.66 3458600.685 3092311.923 4264489.276 3855036.835 0 0 0 0 0 0 2586306.237 2506781.958 4890139.108 3719577.149 3185170.394 4448504.819 3628988.501 4520017.902 4506109.006 2634573.173 2914946.494 2593764.524 5627644.794 3359159.481 2742225.505 3121796.013 3645709.855 4114921.22 3541012.167 4512625.686 2089619.412 2175010.48 3694559.837 4076417.713 2443074.904 3071380.42 3827492.22 3609966.643 4913939.323 2717771.922 4553845.056 3216978.329 3104720.736 3125608.422 4766064.866 3814756.373 3947818.192 4111936.051 5456780.36 4139063.382 3582707.944 3092655.645 0 0 0 0 0 0 2513796.599 2715303.039 4865931.997 3053132.061 2806921.496 3333893.465 3978765.233 3828779.855 3761054.859 3321008.599 2815367.541 3103461.247 5833740.927 5188090.853 5491969.667 4486227.722 3946953.488 3679051.407 3161280.5 2512926.64 2712852.803 3386488.829 2467325.51 3141309.745 1798144.083 3392262.265 3846202.334 5181749.465 3241288.603 2871592.244 4405090.849 2689097.575 3882552.068 2452572.635 3770400.538 3109129.507 4766754.358 3781302.453 3302281.555 0 0 0 3228730.535 306.7949_40.6 - - - - - 306.7949 40.6 4 306.8194_26.7 1670629.021 340656.0005 1042811.045 0 838854.3532 943168.1693 836999.2791 2106321.042 1474492.655 791276.4513 4125812.41 1149094.16 2505238.353 429409.7746 659278.2215 290262.1116 1253920.664 2058318.531 984281.9888 900482.4287 1895408.184 554897.4126 749629.5811 2219813.113 826130.7815 759811.282 611078.5879 2981843.335 1022924.907 789255.8231 572719.6666 745689.7779 1569491.459 2630177.276 2187641.387 592763.0452 1459922.443 647226.2647 849401.1407 825711.4741 949471.7581 650097.5569 1550206.328 1304063.209 879458.0153 944014.7366 644063.8672 630053.6964 0 0 0 0 1460176.442 1465535.104 1012900.657 1207479.572 713312.8521 1068398.642 976157.6772 823572.2483 1327582.969 2647541.192 1169568.639 997249.8331 1146184.087 1157088.507 976888.0365 860476.2176 687127.4498 1466541.446 0 2291429.79 1122966.741 1286853.781 2351685.368 0 1143813.372 891757.9741 945072.3407 911899.7306 737969.1616 693795.786 830026.1384 738489.1153 734132.1334 2559318.135 2556005.101 834499.0455 1155634.004 460223.1414 1637943.418 643931.5125 2349459.17 832059.3345 0 0 0 0 2135586.884 560174.5317 1107566.962 1196383.881 787779.407 994928.4824 2039244.937 634092.5992 640431.6323 1807586.156 1075485.42 524844.6526 2680203.736 1478694.445 1080015.782 2969843.243 753043.4101 626245.0538 1223417.425 1837109.116 614649.5518 711074.018 1097641.473 1177585.868 556445.5562 1083975.265 0 557865.9191 872209.7687 2621114.064 634847.8205 0 0 1148590.518 1586039.459 1092678.406 2724496.539 857161.9645 2938201.321 687390.4715 775009.0091 808027.702 943349.201 851550.0028 0 390679.2293 0 0 596937.6979 499565.613 696611.1975 1294028.792 832105.1231 1343460.743 1035740.558 1212133.058 859490.9637 968174.8166 1329682.908 846989.3444 1224715.864 833397.08 797810.8962 860925.6199 2395682.781 760098.9276 1165836.763 840764.4237 728008.3591 1139497.246 1341327.503 1585492.44 0 854692.6218 1443650.984 603687.2302 1431137.146 2544472.596 2872421.496 655223.4273 0 596068.454 1117428.352 5867833.455 949018.7288 1031940.075 886595.5479 880299.381 1236396.911 761436.0347 1099262.254 2265897.035 1602001.653 306.8194_26.7 - - - - - 306.8194 26.7 4 306.828_27.9 5157117.828 10572085.82 9933858.13 9910015.237 2721461.582 2656639.045 3629530.938 3743471.033 3195514.648 3024273.001 3551019.967 2163526.385 2247669.513 2040851.853 3127739.195 3447026.213 3523553.42 3007059.559 3381957.523 1544030.188 2270809.816 3351004.622 2660965.599 2587699.001 3232962.79 2393073.061 3131911.438 2127864.094 3302696.958 3050115.119 2609881.902 3709032.399 4158502.564 1821230.18 2079766.403 3500289.73 3198247.696 2670228.833 3334231.536 3583451.954 3377269.47 3467365.436 3587673.676 3596302.662 1867527.177 3471969.066 10615196.42 11363243.61 14056574.23 12790742.94 10898929.81 10882173.55 2870158.228 3615585.017 2425728.917 2380613.927 4067510.921 4728421.196 1389561.24 1666774.421 3365889.479 3357954.579 3646016.379 3880202.683 3756837.629 2703801.826 2964617.551 3438706.439 3178085.595 3416116.757 3885898.56 3340762.472 3104807.463 2842451.333 3096236.209 3365346.696 3225925.052 2914155.641 2790273.836 2247977.595 3177841.114 3256672.305 791320.0344 2832738.582 3301098.527 3339924.202 2918259.051 2818173.853 2887529.035 2461253.572 3308594.416 3006501.172 2624529.515 3005085.293 10727793.19 11008288.04 11456603.72 12324681.17 11189264.49 11598669.35 3014960.772 2878265.939 2938311.475 3567873.07 2061207.559 3085293.661 2203686.744 3158411.659 2274062.39 3051024.093 3376696.023 4356558.645 3276903.112 1603802.063 3086358.809 3255424.978 4029009.861 3747712.442 3505957.231 3069878.148 3306982.775 3119154.963 2016609.259 3948406.515 3597155.165 2938554.918 3120532.863 3085216.077 3108305.898 3495594.363 2962042.661 2899852.691 3667937.354 2782470.179 2864187.293 3200849.663 3410663.184 3280494.065 3677089.905 3083958.519 3343406.777 2888481.57 10127675.79 10707016.8 6912351.069 10854605.54 12069923.31 11485573.59 3393872.043 3119841.189 3026847.203 2311319.884 3859698.893 3271039.935 2994847.135 2518309.096 3777699.739 2708925.244 3144215.518 2837228.8 3214290.343 3358291.813 1835846.505 2536450.269 2370816.353 2699282.045 3509101.716 2820329.065 2720819.278 3165839.642 3169834.282 2279897.755 2498719.745 1531636.292 3509345.076 2534990.439 4470014.933 2362683.586 2805821.985 4040179.128 2351732.699 2289727.054 3274643.401 3134975.146 3223697.173 2886590.688 3275039.902 10615740.77 10558311.03 11125274.29 4233864.081 306.828_27.9 - - - - - 306.828 27.9 4 306.8517_122.4 1114422.085 110418.4971 0 0 3082743.883 2394783.388 3812402.329 3635614.576 3403495.275 3715248.62 3737165.768 3396091.98 3475852.566 3799041.642 3566914.177 3537844.194 3499013.558 3686620.951 3744366.421 3779715.108 3333309.027 3797844.449 3031013.682 3620694.856 3071261.355 3149506.935 3609665.576 3245470.448 3668500.649 3767786.913 3728945.489 3779033.997 3529416.024 2543312.893 3673278.633 2013844.469 3516391.519 2878248.808 3081745.105 2784291.016 3133430.842 2267693.291 2304667.636 2598798.975 2663205.399 2378074.293 472430.1904 480305.3944 233831.147 585161.0342 534140.155 0 2326641.739 3628286.843 3957523.217 4126083.398 3965394.558 2809121.687 4035328.056 1425666.521 4134082.172 3904651.803 3882543.306 573398.2842 1929491.664 2913147.25 2335159.324 2135356.649 3204005.205 3201501.292 3459549.942 2112158.001 3003518.996 3023264.307 3390541.874 3281306.148 3411117.607 3506547.439 3548116.225 3368512.172 2389291.774 2358676.393 3360302.955 3417067.076 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1824625.617 3055574.499 3230487.819 1440840.238 2854079.708 1858060.66 3372586.271 1190758.757 2462715.997 3141764.952 3435672.016 3119095.177 3153916.835 797544.9406 0 0 1569217.267 306.8517_122.4 - - - - - 306.8517 122.4 4 306.8519_178.2 351035.7894 0 0 0 340315.8916 246635.9238 621340.7431 479326.7576 469346.2835 615815.8955 571238.6666 579572.3033 576869.415 592062.679 523813.6751 1211268.416 532155.3753 574826.3906 682049.8284 605252.1609 623013.6525 690787.4469 1004973.48 488943.2986 616177.1407 659001.0938 529246.0612 538326.3789 701504.1193 629082.7871 543723.2855 1176103.453 1081220.678 1190280.177 519637.5837 784871.6653 1097806.242 1533606.657 713589.7069 1707002.745 1201116.458 1964939.351 1526439.541 1899195.948 1204718.966 1227042.253 372776.354 336860.1403 147253.9798 246439.1856 183091.4563 0 497167.8115 392035.7601 501276.521 326688.4347 1023853.519 402194.2342 783637.5725 1237278.826 770151.81 836678.8312 461224.7435 357528.5862 740308.4966 446243.2305 872563.6872 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285414.7075 0 0 374840.9511 0 0 349681.5429 192187.8103 260816.521 291013.1707 122617.7274 311501.7339 226825.3148 126077.7912 177486.1549 438920.0509 0 283324.8018 766545.3558 700212.5005 282167.2761 242054.7914 67808.15983 205040.1998 0 192680.8676 440711.6594 0 106782.3981 500900.2676 0 0 340749.6225 321177.1573 205941.4832 327159.0855 0 210897.8255 418553.3777 208233.7378 0 0 0 0 95505.42982 0 325547.4504 0 0 175745.0862 0 346541.6937 0 0 0 262077.5401 0 346621.2187 377886.3674 403829.7886 224983.9608 432851.5798 0 311498.57 238502.6745 0 924210.2624 628769.465 0 90387.22227 0 368181.6488 340199.6634 326547.1186 0 208113.759 69621.10524 0 525877.1386 293581.6424 509677.1659 0 0 0 0 0 109394.1721 0 0 0 244568.7308 0 0 0 0 0 318613.1821 0 0 0 0 0 0 0 0 0 0 0 176645.7242 226086.5021 0 713063.6634 321893.1882 306.8865_146.4 - - - - - 306.8865 146.4 4 306.8987_49.5 0 0 0 0 0 540053.4597 343580.037 0 369394.8542 277571.7701 478916.5356 516191.9603 350429.9001 353731.6774 234361.4343 464510.1024 0 0 368553.0413 299785.4986 203450.9208 952756.1476 0 805159.0594 607884.8752 587900.392 253430.8356 324855.9349 724256.4196 0 455547.3928 358969.105 760671.8441 333657.0372 170964.4763 766522.1841 502964.325 1300319.922 419180.5545 990592.781 864805.403 1307698.257 253935.5336 458406.9586 501109.4786 544094.1618 0 0 0 0 0 0 0 0 190132.3479 0 390172.3433 0 0 1114993.145 0 363189.0242 0 0 432307.731 0 0 422624.3107 503900.7483 732811.0432 246777.7125 1257366.533 0 0 0 358951.8877 363669.7569 652299.1797 547700.5163 0 754425.2048 789912.4769 684134.5552 369916.3562 370565.9724 785160.7474 261220.1778 392012.0866 339131.0683 379194.0799 479176.037 715827.3829 134713.2698 258166.6889 0 0 0 0 0 0 0 253734.4062 249754.3475 348622.5532 397520.6788 0 316633.4053 344824.2128 938879.8338 561073.0466 1399905.844 0 714164.2742 247704.2553 0 0 797145.6928 304620.2158 0 598725.2376 0 0 0 0 0 0 0 0 0 508946.6171 509408.9688 0 0 223577.5334 681232.2716 536804.7842 238421.1228 363561.9985 146164.5258 0 841327.5051 848163.0493 0 0 0 0 0 0 0 0 179432.8763 0 0 0 0 337316.1019 238932.2648 676748.938 0 181579.6707 0 1030468.892 630446.6222 362229.3604 261777.2378 0 0 0 0 892370.3029 449117.7827 0 0 0 1160109.322 656571.3779 651908.1348 0 0 554048.5106 411295.3808 577228.3289 582687.8233 502669.5972 864491.865 0 569500.2094 0 0 0 0 306.8987_49.5 - - - - - 306.8987 49.5 4 306.9175_32.2 232724066.7 97157013.49 133976520.7 135188981.2 268909668.2 227904276.3 220351155.3 197724671.1 227108403 245984753.4 181927745 198360828.2 156134353 213394225.8 200159525.1 180136516.7 163838992.9 200829564.8 212069962.8 200187413.4 197153965 212214321.3 194657694.1 253794873.1 256241316.3 256829611.1 232199700.4 166796294.2 231507444.3 182366135.3 211352910.7 242986969.4 207749148 222238684.5 244786114.7 193909497.8 187202206.2 263165275.6 219378572 218605479.5 212925751.3 197317974.7 165329900 185249586.9 252443792.7 230097739.5 134384797 141988945.9 91783706.38 102493343.8 141672206.8 143201488.5 263148768.4 266474630.7 265241414.5 189047742.5 210966147.9 245630229.2 244490077.9 225263619.7 261849142.3 265418169.7 281292795.8 282183849.7 212130451.7 218182234.9 189634936.2 196537299.1 180466853.7 203286867.7 197218689.1 197803598 266909000.3 234744484.9 192702582.1 223599525.1 180446684.4 193407800.5 189201782.7 197002273.7 189791515.4 203319876.3 182451665.3 211837352 188789737.4 137189415 192934745.8 211549902 210278531.3 209066525.4 201359293.5 174647425.8 199371445.1 202331831.9 137364347.4 133107844.1 96922690.24 105929001.7 153810979.5 157398386.5 285509142.1 281047455.7 232758769.9 240446954.7 180945122.5 232014826.8 229869792.8 228665363.1 222911863.4 197383279.4 155996909.3 198584658.9 228314749.4 172373651.5 196867284.1 194585026.9 214350036.8 195350179.4 201737665.9 222848201.8 298162649.2 291632527.1 222054770.9 211364286.3 114558953.2 155552151.4 226905384.3 198158711.1 195235285.8 117999395.6 199910921.5 183743415.8 173127861.2 214416223.1 181962991.2 221166851.8 202828177.2 204669370.1 212590919 227392821.7 229392988.9 221610103.2 159021500 157173642.2 102795262.7 103759632.2 148583859.7 151356429.6 278693493.2 266186193.8 215339678.7 265915018 250344451.3 262870800.1 211647757.6 205357793.5 230078569.9 227209972.3 194559824.7 195653189 220230288 182871963.3 191907667.3 203280674.5 201471119.7 196905652.6 192003658 270212495.6 277588188.2 174435079.9 136095302.5 208213834.6 235566457.3 182382301.2 179210512 175026059.5 184483372.2 213507975.1 128014388.3 181978718.6 214143891.6 197449450.7 206317116.7 223850974 206864165.5 226085984.5 223560218.2 157453655 157411933 104107778.3 223741787.7 306.9175_32.2 - - - - - 306.9175 32.2 4 306.936_22.4 295143.5056 0 0 0 3074694.002 2891960.289 308751.7393 2083079.958 2910983.239 717709.3305 607400.6025 1029944.873 513778.1017 446746.563 1210331.016 598107.098 245269.3927 2041024.374 359379.3989 1094025.318 941393.7884 1812500.031 374517.7077 831830.7562 1976052.349 1012646.273 728016.0333 1300825.991 912761.584 2893341.482 349071.2686 1608482.87 356804.5788 1456247.884 987922.9763 1552441.494 2343481.082 874874.416 295700.9217 252633.2809 319243.4386 1844403.647 470288.7945 457349.8884 445787.0365 1755537.954 962575.7443 1596523.617 0 526716.426 602855.3048 0 709920.8071 738974.3344 689720.4759 665487.4276 739797.6418 684995.3449 695252.5826 710771.494 711959.8618 682443.7645 1864608.902 810046.3184 669903.4581 787694.0519 728424.568 724396.4143 767811.7075 719038.1916 709856.6814 809909.4208 832223.2598 774808.8594 740589.7269 1268606.903 727174.7164 684629.8041 752217.8626 725342.6894 810129.4177 734922.1635 4239503.833 727019.5657 2445444.56 552867.4826 803321.5208 732788.4813 784941.208 751386.8698 768239.2125 2587497.743 3194141.733 5134731.944 0 694951.4077 0 434100.4273 356070.4584 501227.4551 532363.8364 545439.2299 3610714.603 468625.2383 763338.4917 457742.6366 495105.6629 494459.3627 478642.3657 340185.4299 2840527.427 476949.6413 2308252.727 1896975.037 458526.7534 666085.5623 555994.6486 962912.7048 481249.6594 1741616.456 855010.7256 565307.9646 518840.2759 477535.2741 2888569.311 3026636.292 461532.4177 484375.6063 711452.1209 3054893.955 2039440.226 1079172.051 1028445.023 549015.7985 525443.5495 501604.0837 492283.4034 483169.9741 2574045.886 468241.2455 3349789.561 2791663.202 482839.1091 0 1161641.082 0 1260926.647 1504198.421 430307.201 363294.4084 327619.5415 331840.4262 336494.5883 374710.7943 1215434.89 298038.5322 366293.1291 2070635.097 1259816.076 394852.5439 2768492.783 316154.3524 1002476.323 957676.7387 1422705.798 2024500.269 2638155.115 471874.4633 403952.5616 1408117.5 1480482.281 343409.7685 358162.0341 2804727.102 913174.438 2718923.278 2707461.362 340018.0925 338022.814 2355408.22 294753.8365 742625.2858 327024.9753 334775.4646 336564.9661 3638489.892 3080722.784 1597971.902 1896349.224 216841.258 367978.3286 306.936_22.4 - - - - - 306.936 22.4 4 307.0009_27.2 4239283.297 1647238.744 120550.6654 1204646.767 492761.766 941598.5227 1608954.183 10923469.53 3983494.192 835806.1562 4742182.507 2844123.205 31033208.6 4445042.172 8486848.988 5861969.516 10791331.06 9580733.622 6564155.464 1472585.821 3716165.219 5061137.68 1842183.339 391544.5936 696690.4002 871031.3688 597842.7791 8426839.881 4914035.976 2761504.935 4449677.967 1831131.737 12408549.33 4868931.532 2337652.993 2129705.151 1405278.935 2126685.661 2256577.005 676377.986 2053786.781 6825816.793 4413699.916 2798680.777 662167.9999 1074809.11 218725.5716 314801.3954 1100371.467 1200488.875 294440.157 238935.4548 0 0 19290877.42 4016179.222 3666733.224 2160112.887 9813869.974 1929322.642 2009723.309 1073434.77 4705342.685 2218830.489 907727.4835 1409463.913 3211335.509 1021935.407 1647557.852 1878107.156 2853170.181 1046541.867 202665.4269 991004.8584 1392053.599 4327047.907 3915848.361 3843519.649 9973790.496 1990721.864 6002634.91 1590853.654 9460283.368 1829866.339 1675044.355 13025756.47 4691342.652 27241120.49 3219401.629 2710348.999 6344203.622 2566503.192 1627576.385 1435212.135 0 0 0 1785869.429 1413016.41 1344633.992 0 0 2638355.371 3958292.659 4674691.303 3547034.881 2606755.726 3072246.315 2609065.302 2674292.718 4710193.853 5548494.26 4460256.98 37051066.11 6195635.974 3718187.366 4392651.122 2692134.139 2949679.419 3401959.504 0 1841648.411 2026739.091 4756727.364 7452870.362 3951393.657 2616791.552 2184065.34 3999419.121 8969351.79 3317248.364 5772972.75 4348296.727 6390618.011 2648853.369 3615044.525 1964084.526 2559057.268 2961824.212 0 3027276.191 2012563.179 1382720.941 1461304.934 1617033.792 0 0 0 0 2605703.113 13062272.2 0 411056.9417 3061928.312 4886252.264 1007838.631 16649363.38 5056230.489 6476433.125 4411786.273 7886204.441 1544094.774 19590341.66 2206924.831 2698834.457 2333937.548 6913275.425 1198477.768 0 11600677.05 14336939.76 4553801.173 1274483.914 5134316.073 12211223.13 6929817.684 3076483.465 1060771.058 5413341.388 1324816.435 1494775.766 1833415.806 2492456.922 966730.4176 7497445.797 1850486.763 1079332.726 0 0 0 2202469.153 307.0009_27.2 C01143;C20423 (R)-5-Diphosphomevalonate;alpha-D-Ribose 1-methylphosphonate 5-phosphate M-H;M-H Multiple InChIKey=SIGQQUBJQXSAMW-ZCFIWIBFSA-N;NA 307.0009 27.2 3;3 307.0083_25.8 0 0 768813.2708 0 1987793.409 1923929.819 0 0 0 3465345.384 0 0 0 0 0 0 0 0 0 2463815.378 0 3854815.223 2381164.09 1064182.238 2752948.154 2449948.704 0 0 0 0 0 2183744.455 0 0 0 1121959.197 0 1818028.965 1249359.55 2472865.514 2295337.293 2727606.671 0 0 3761981.687 1321945.759 895863.9139 624361.2246 0 3635652.927 4546789.066 3888707.589 1599484.774 1475594.102 0 0 0 0 0 2096195.934 0 2271851.392 1949188.367 1185970.848 0 0 0 2275855.908 0 2697402.353 0 763250.5687 1758297.06 1515275.729 1549414.278 0 0 1739048.015 0 0 0 1717901.636 0 0 1458150.824 0 0 0 1071405.837 1123232.744 0 2496850.782 1245262.505 1933773.132 3900642.338 3766980.095 0 1838095.631 2013521.199 1547953.615 1369190.845 2372398.451 0 0 0 2170900.69 0 1468001.315 1431481.077 2698193.179 0 0 0 0 0 3457260.852 0 0 0 0 2988767.623 1529974.658 2393597.907 0 0 2511987.65 0 1671818.823 0 3425060.212 2633482.856 0 0 0 2363542.207 3649925.576 2252528.604 3248342.873 1722326.665 2550522.765 1186157.228 1367036.722 2902634.451 1938824.477 2347709.357 3822167.862 1310783.888 1141217.92 1470403.51 1727543.241 0 2275241.444 1374894.536 1368492.993 1700466.94 3884880.599 0 2345791.76 0 0 0 1939078.403 0 1430822.262 1198059.029 1559099.636 0 1673441.473 1653602.436 0 0 1635173.414 2740548.845 0 0 0 2532893.339 3501300.749 1684042.599 1652814.927 0 1207175.908 0 1694054.302 2879081.396 2437932.838 1711342.404 4361885.669 1818527.664 4044977.89 3599448.405 307.0083_25.8 - - - - - 307.0083 25.8 4 307.0157_26.5 0 0 1080845.137 0 0 1091208.338 952815.0217 0 0 837297.5684 0 1565669.665 0 0 1181958.159 229292.8879 0 0 0 1234344.11 0 1129844.352 841017.3591 1400684.748 2013765.345 1680835.426 721563.7507 0 0 845021.854 0 1469395.127 0 0 2748781.932 2092017.091 0 1512986.99 1596105.177 1621156.972 1935140.432 0 0 704015.5546 0 1129974.819 2141194.584 1187529.202 0 0 0 0 1526577.286 1369747.404 1297493.892 0 1332442.373 1082819.505 0 1919938.633 1322974.207 1325036.044 1433246.479 1739551.059 1925691.594 1155739.731 993394.4921 1192083.106 0 3593445.727 1240648.427 880691.5915 1087250.505 1134952.561 1716663.062 0 872294.0206 856607.7757 0 1246267.448 0 974900.571 0 838629.1991 757857.021 0 0 919408.2577 1076358.777 944338.367 0 983414.4212 2136930.579 995071.2541 0 0 0 0 0 2147308.961 1218984.275 1142250.663 1231813.609 0 0 1146532.046 719351.6709 1063522.771 1663460.705 683169.054 0 1009987.993 0 0 0 0 0 1424662.273 695014.8013 951696.8237 1281765.333 1244535.144 912884.4802 936730.2658 0 1503920.965 1033547.733 1419818.413 0 0 0 0 0 0 2292385.205 1037031.971 2088469.656 953078.8249 831275.0151 1478003.044 1058931.545 1355799.717 1729172.034 0 0 766148.6003 2274499.33 786635.6645 1209833.027 1147869.969 0 1427937.258 1079225.232 1213845.862 1178785.221 564239.3986 2216120.999 782508.1919 0 0 0 1126913.396 0 957977.0064 991954.2451 777537.8987 0 1181800.24 1258015.925 0 0 1938872.333 1080654.113 0 0 0 1589615.126 950967.2439 0 1593331.539 908798.3804 1258751.414 1326813.049 1747675.738 0 1240856.132 1715561.924 1668956.467 706908.4879 0 2136926.13 307.0157_26.5 C04242;C07756 5-Fluorodeoxyuridine monophosphate;7-Aminocephalosporanic acid;7-Aminocephalosporinic acid;7-ACA;(7R)-7-Aminocephalosporanate M-H2O-H;M+Cl Multiple InChIKey=HFEKDTCAMMOLQP-YUZWJPFSNA-N;NA 307.0157 26.5 4;4 307.0454_145.2 0 0 0 0 0 0 0 0 0 0 0 151899.8063 0 0 0 0 0 0 0 0 0 88714.4508 94303.90584 0 60481.89381 0 0 0 0 154003.4301 109850.243 110274.4146 0 0 118827.1912 0 123151.6334 95284.44796 0 136006.5487 142181.7742 0 164304.7995 179732.7255 0 0 0 0 146832.2527 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155920.8508 0 0 160454.8908 76659.08177 120329.7016 0 0 89361.38776 202410.1169 93547.24019 0 0 115776.8078 197962.4397 153885.5504 0 177375.2831 0 114407.473 0 50904.45771 101132.8623 160592.9494 0 58779.27315 67484.26493 99056.50925 0 0 0 0 0 0 0 0 85172.36815 0 0 137993.4298 114159.2177 199478.874 108952.67 118406.3319 0 0 0 0 0 149563.6292 0 0 0 0 0 0 156711.787 130677.0834 0 93525.08232 92338.21521 0 206565.2596 0 145999.9393 0 0 0 121703.8401 0 77506.1669 0 148681.411 78621.4345 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146883.5282 0 0 0 0 0 0 0 0 0 0 0 0 0 175930.735 0 0 0 0 117757.7021 0 0 0 0 0 0 198580.2916 307.0454_145.2 C11276 Nimustine hydrochloride;ACNU M-H Unique NA 307.0454 145.2 3 307.0654_20.9 0 0 0 0 134746.4311 0 99012.58826 0 681294.4578 60646.40982 0 267130.3777 0 0 0 0 0 0 0 15188.01517 110975.8725 81071.03559 128345.7295 59212.26335 0 0 0 0 0 123754.9886 618818.302 130929.8104 0 0 0 767944.3853 263397.1803 71650.12047 11805.68683 63495.68713 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137880.1086 0 0 0 0 0 0 0 0 990204.1736 84823.2014 0 155659.7808 0 0 545107.4229 0 0 0 0 500935.8717 0 0 0 152125.1335 0 120937.1253 0 0 73948.82569 91626.13482 0 110079.8554 0 0 0 111237.7524 0 0 0 0 0 0 521335.4248 0 0 0 0 0 0 807676.7614 0 0 0 0 0 0 0 0 0 0 0 0 0 0 129884.54 0 0 0 124789.4178 83151.5269 42409.95064 490839.3849 0 0 721718.5024 0 0 0 0 432281.1294 0 0 0 0 0 0 0 0 0 0 0 0 0 0 87419.2904 0 0 0 0 0 0 533384.122 0 0 121084.7999 79141.96782 0 0 0 0 0 0 0 219022.6507 0 0 0 0 0 126194.2062 0 125459.6169 0 0 0 0 0 0 0 0 0 307.0654_20.9 C03003;C03277;C03762;C19321;C19322;C19323 N-Glucosylnicotinate;Imidazol-5-yl-pyruvate;3-(Imidazol-5-yl)pyruvate;Imidazole pyruvate;Imidazole pyruvic acid;3-Imidazole-2-oxopropanoate;2-Amino-4-nitrophenol;2-Amino-5-nitrophenol;4-Amino-2-nitrophenol M+Na-2H;2M-H;2M-H;2M-H;2M-H;2M-H Multiple NA;NA;NA;NA;NA;NA 307.0654 20.9 4;4;4;4;4;4 307.1126_20.5 0 0 0 0 1947168.435 1708919.005 0 592400.2195 2222308.678 2602526.981 3348628.45 2177973.296 5734095.719 2438818.52 637828.2952 2510236.339 811792.2392 0 1074679.006 1577318.58 2888696.039 1563214.651 2345622.051 1234366.143 1372710.388 1204954.738 1752392.637 4211435.399 1895059.092 1200745.492 1501403.562 812088.111 4512889.762 1014798.87 1359283.717 1226728.109 4067251.842 2113400.12 1735457.47 2133595.42 1440651.646 2430548.361 2350575.86 2352662.799 1001602.615 1244302.792 0 0 0 0 1882855.374 2009122.13 761842.8184 740531.6533 1430139.975 1249552.077 1773985.704 1175724.478 1249531.903 5306124.796 1384741.852 1921063.381 3324273.293 1642938.76 1792754.274 1063630.403 960238.8032 2201109.993 1370363.672 2783371.946 1129214.739 1052054.343 727078.3948 663432.1212 1855880.813 2017159.55 1044357.486 1273544.319 1029785.089 1366155.19 1730132.082 1169533.483 2079075.313 3062238.899 1428880.645 8088906.959 1808573.692 1047334.676 1380142.886 1657208.89 925302.0466 1610462.877 1284662.534 1336163.434 796956.3532 2596765.386 0 0 651903.2768 844880.3999 670293.9684 612639.782 2081372.718 798935.515 2956457.875 1080011.766 1246623.424 949067.4666 1645629.584 2592718.012 781072.2291 1506673.676 1481245.63 2226340.431 1431613.724 1068462.545 1088498.109 2253138.286 2158308.539 1623136.695 620609.7358 572836.4882 2914345.976 1215588.077 2686710.175 4811227.679 1865893.755 1218196.532 4689689.241 3906504.525 1957337.364 1264556.594 1846091.255 926701.9538 6381933.06 1223509.835 1347841.94 2069537.073 2256281.376 1083606.524 1184306.586 1191199.695 900563.7001 768820.3746 0 0 757471.0499 746263.9629 374038.9009 276870.0429 965433.0539 450017.6503 850400.902 812669.5089 2805938.58 1119886.484 1210922.831 2450454.439 387541.5791 2055694.296 2913021.805 4353216.248 737679.5719 2598770.203 3064170.915 1854859.005 1197767.877 234158.9719 227785.5841 1831654.719 1664467.635 3964240.424 757983.4984 2582848.449 4438951.905 2886524.445 1813528.991 1696481.256 2183753.7 1924645.727 5169314.03 2555017.364 1031101.911 2066938.64 1507460.163 1096987.276 974584.489 263718.1354 552849.4509 0 2880315.547 307.1126_20.5 C09003;C14719;C14888;C15056;C15153 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;224-Trimethyl-3-(4-fluorophenyl)-2H-1-benzopyran-7-ol acetate;(-)-Methallenestrilphenol;(-)-3-(6-Hydroxy-2-naphthyl)-22-dimethylpentanoic acid;(-)-beta-Ethyl-6-hydroxy-alphaalpha-dimethyl-2-naphthalenepropanoic acid M+Cl;M+Cl;M+Cl;M-H2O-H;M+Cl Multiple NA;NA;NA;NA;NA 307.1126 20.5 4;4;4;4;4 307.1171_40.4 0 0 3621463.044 3353883.942 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 0 3249829.335 2791864.575 0 0 3068747.88 3028795.201 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 2720781.913 3693374.66 0 1776588.367 3345792.043 3288876.259 0 0 0 0 0 0 0 0 0 335102.3624 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3159010.809 3173514.937 2523362.142 0 3179188.465 3284716.332 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 3921980.576 3244276.241 1555190.547 0 307.1171_40.4 C08483;C09953 14-Dihydroxycornestin;Cornexistin;Monocerin M-H;M-H Multiple NA;NA 307.1171 40.4 3;3 307.157_138 0 0 0 0 0 0 183897.8642 0 0 75234.45488 205051.8767 168655.4981 496796.7619 0 16006.92222 382589.7765 158291.8368 28919.61651 0 94814.99017 0 286268.2903 956654.7271 181965.264 108059.9658 165842.3677 302506.5749 0 0 0 330189.9007 0 501321.2802 100094.4689 414830.0156 0 0 0 0 0 0 423383.561 0 221467.8717 0 0 0 0 0 0 0 0 210937.7747 173774.2344 0 0 161219.6923 0 0 0 0 0 230213.2621 156338.8521 0 0 0 126524.9368 0 0 0 184192.8533 140257.4594 165449.6268 147014.0723 0 899693.1641 1689654.97 0 114062.6857 0 156903.7112 153414.4333 121494.6528 0 0 0 0 0 0 0 580196.472 150899.8205 0 0 0 0 0 0 0 0 0 0 0 16708.42003 0 0 0 0 0 0 0 0 0 576206.9523 0 0 0 0 0 0 0 0 0 0 189400.5379 0 0 641629.3098 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15437.98203 0 0 0 571047.1346 0 0 0 0 0 0 0 0 0 506419.9941 0 0 1018767.333 31308.41131 119728.9674 191670.2913 0 0 45920.39455 0 0 297506.5534 0 0 0 44861.87521 0 0 0 91705.98585 0 115452.1504 0 0 0 0 0 307.157_138 C09483;C09638 Inulicin;Cinnamodial M-H;M-H Multiple NA;NA 307.157 138 3;3 307.1924_178.1 0 582452.7076 2378071.651 1940213.377 1733417.282 1712074.754 12294804.15 937130.3153 1254735.178 1288781.284 1476009.459 1244317.327 5322612.475 1822665.543 2011816.506 887364.7288 1497596.093 4292405.275 3019927.74 1060362.404 1608170.417 905297.635 1478653.114 1495997.945 1264630.096 1594772.816 1759500.208 1034589.443 1364262.205 5998681.107 1492290.885 2746294.327 2083105.732 1117582.198 2520284.301 1033036.752 3140517.962 2157408.711 643330.8832 3554816.345 2766246.662 1994139.518 735947.962 402723.8398 2605637.59 2599342.711 1501606.676 1585769.497 1384504.104 1322817.488 2189050.919 2197959.504 1641772.334 1636806.206 4625260.508 4634477.503 1075913.204 1073051.413 1099699.451 6257737.646 1172945.655 1164676.586 2651094.57 3201551.496 1004534.233 2423568.008 3630876.629 4542630.275 4174492.299 1099074.984 1678117.004 1086290.804 1583753.157 1581341.15 1395598.364 1129060.255 1016513.094 1969402.609 1054072.65 1816790.622 1351861.988 2164265.18 1550443.727 1247179.755 1019178.736 1104734.663 1070387.991 2697592.565 1351729.495 1027671.586 1130140.428 12534446.91 1488300.009 1441576.751 1787890.95 1868156.302 1301842.206 2102030.356 2249093.394 2228203.297 2443366.763 2602495.924 1305307.896 843377.7029 1014030.28 909291.6706 954383.3797 5390759.661 774838.2288 1443362.119 851831.6123 949046.9971 900166.2352 1818416.978 1303185.843 9534323.574 866591.0816 854588.6035 1063259.382 1208044.871 2283878.971 2205230.402 1409393.273 1380928.119 1065727.106 2855022.453 1860125.142 10291591.79 2141942.321 1399418.331 1628305.012 1393820.884 1225620.786 1149646.125 1527748.767 5231854.596 1806898.898 3793822.957 2497018.331 1246588.25 2016626.511 1950759.039 2030286.842 2099636.95 2067066.036 2134173.339 1373860.409 1251150.798 1895423.334 1961141.54 1070056.621 6757585.946 722052.0366 1617364.093 2938334.034 678357.8855 2980504.083 3119924.214 2202045.368 6072214.025 820275.1556 676944.3669 1539302.7 3338074.326 1826618.522 3392142.454 888341.5141 1691348.722 1682798.67 220105.3258 787188.6406 726047.8293 469972.3889 3603727.916 2744919.805 5073639.228 343547.8381 6008901.809 430018.1628 883160.309 298808.4698 386633.5515 8384236.346 3260728.715 3509785.607 1011161.245 1049999.463 795377.7948 854361.5443 1674485.977 0 307.1924_178.1 C10373;C15818 5-O-Methylembelin;Soraphen O M-H;M-H Multiple InChIKey=KHBJLRRAMCJZLZ-UHFFFAOYSA-N;NA 307.1924 178.1 2;2 307.2263_230.2 0 0 0 0 0 0 205161.8633 79930.89591 318483.3938 1135803.937 134515.5686 0 0 0 131471.5623 287412.5605 0 67895.76964 551378.1803 0 403673.7434 121741.7269 871962.7393 418460.3049 0 0 125627.7463 0 0 649887.3777 303232.9435 0 0 57397.4335 341476.0977 0 96210.09782 631582.9927 0 535578.7104 0 238067.55 0 353307.586 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486156.0216 0 147881.3372 128140.7289 0 0 0 0 0 0 0 0 175812.0432 0 602502.9876 0 0 206848.5855 130717.8482 0 377143.8756 0 0 0 313151.5583 0 0 0 940034.8847 0 160356.6011 440010.9136 123660.3035 0 0 0 0 0 0 0 0 0 0 0 242652.0008 0 0 0 0 0 0 56002.13399 0 0 211800.0034 52185.67745 0 0 0 0 247006.8857 0 479467.0373 0 0 91284.7239 0 0 0 0 0 231348.3967 0 0 0 544212.5211 509434.4605 0 0 401054.2511 0 0 0 0 0 0 0 0 0 0 0 0 0 0 125649.9386 0 0 0 0 534031.6049 0 0 0 203932.4529 651904.4264 59466.45892 0 640704.681 0 0 471674.8196 0 0 190568.6705 0 0 0 0 0 407636.5179 0 0 0 0 0 0 267659.8346 392347.4103 0 0 0 0 307.2263_230.2 - - - - - 307.2263 230.2 4 307.2531_245.1 0 8580823.015 7468443.617 7400632.313 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 1074702.529 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8146938.553 7835240.809 8451091.575 4820624.144 8130765.998 8642548.878 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 8027710.877 8331202.399 5016716.765 5645985.145 6730021.221 6859937.417 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 6691180.632 7778842.327 5310810.261 6839185.6 7145782.08 6925452.939 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 5998854.176 8673006.001 7815944.666 3301757.448 307.2531_245.1 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_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1] Multiple InChIKey=HOBAELRKJCKHQD-QNEBEIHSSA-N;NA;NA;NA;NA;NA;NA;InChIKey=AHANXAKGNAKFSK-PDBXOOCHSA-N 307.2531 245.1 2;2;2;2;2;2;2;2 307.2626_267.3 154404097 158257792.9 156772719.1 153697831.8 1315669.249 1552617.249 249103.8563 0 1710159.828 0 231845.4958 0 857815.264 0 0 0 275366.2212 64311.03115 0 0 0 0 0 3453535.901 1632592.422 1783139.91 0 89157.7505 0 0 0 255521.7409 515500.9328 362187.4291 630029.0629 117742.1751 1488309.393 198574.6766 0 0 59858.88556 245646.5304 0 790696.9334 2620812.748 2700051.122 178528148.6 169646356.4 140173580.2 96049440.18 187411030.1 189585687.1 4993117.87 5155098.558 3863596.914 2707646.837 5054776.268 2652412.291 2465703.469 2308713.67 2516339.91 3349089.521 5235473.972 3427807.471 2316996.64 2260613.112 9532041.134 7531997.789 2419161.362 2252866.915 2244465.348 2152336.444 5711335.97 5540699.836 2387329.706 2565546.653 2758429.803 3602366.391 2207654.407 2506604.03 2685742.194 3289764.267 2599799.949 2481600.256 2287946.404 2451747.401 2688918.578 3408498.193 2312195.796 2081447.747 2427395.007 2673696.382 5642175.823 5344621.443 201458310.8 205335304.5 100258880.9 124561806.8 181733141.5 179577324 3685421.111 3684139.394 2201684.727 3872465.611 2419306.575 1617196.136 2883585.579 1749866.222 1902462.146 2792904.101 1682794.855 1851891.338 1921634.864 1807835.63 2998573.716 3658995.2 1990417.103 1897306.991 2090714.994 2306663.98 4362134.987 4039953.76 2200642.117 2598221.894 5548756.993 2147689.525 1661342.89 4471333.741 4038893.029 2617819.347 1814956.673 3116939.84 2052252.877 1895909.036 3090204.991 3106891.62 2615564.851 3090745.522 2619562.482 2503146.778 4216794.466 3981497.741 191724012.4 186984934.5 133736808.3 113308408.7 152503392.7 149451940.5 884724.3758 853804.5876 0 0 5261911.67 111711.7457 0 0 0 125123.1936 2779080.968 0 0 0 515483.7004 4190043.309 0 1089173.573 0 1174285.429 1360014.291 0 0 0 0 0 0 0 0 5582596.611 185891.3379 0 0 0 0 1995968.622 1788629.025 128287.9737 336805.6669 178934796.4 177996635.1 136897926.5 160077045.9 307.2626_267.3 C09183;C16525 Sclareol;(13R)-Labd-14-ene-8alpha13-diol;Icosadienoic acid;Eicosadienoic acid;1114-Icosadienoic acid;(11Z14Z)-Icosa-1114-dienoic acid;1114-Eicosadienoic acid;(11Z14Z)-Eicosa-1114-dienoic acid M-H;M-H Multiple InChIKey=XVULBTBTFGYVRC-UHFFFAOYNA-N;InChIKey=XSXIVVZCUAHUJO-HZJYTTRNSA-N 307.2626 267.3 2;2 307.36_265.4 790479.4741 909580.7287 921848.8962 924635.0152 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 874599.2708 921474.3324 717713.2901 400306.5851 1082749.695 1258762.511 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1342496.246 1410333.416 545926.2202 501643.6991 825730.679 782418.9023 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 864240.9888 899913.5743 570339.7581 519349.9393 938183.9257 935365.6269 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1163895.076 1036502.542 603879.1755 761739.6729 307.36_265.4 - - - - - 307.36 265.4 4 307.9179_27.2 0 55130.88291 52721.40656 144139.5776 0 88698.82383 0 0 168631.0783 0 0 0 0 0 0 180234.5981 166355.3304 0 0 0 0 32986.58171 0 68241.00316 0 32986.99874 0 0 61113.63506 42955.19409 0 75751.20734 0 71266.01988 155621.3239 0 0 0 55396.6718 0 0 0 45973.39927 38123.17437 0 77871.40196 0 0 163576.9191 133032.9868 50408.50067 0 102101.2211 124466.1933 122276.4058 58808.85701 104163.0796 43521.81545 220524.1403 50789.88062 0 52247.82584 71637.29382 107830.2515 60736.86228 0 45715.12046 29833.23724 206424.005 140022.7927 67210.50931 0 80103.74368 57771.35543 0 0 0 0 36209.87306 0 0 0 116939.4932 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116343.5076 270437.8501 112697.0282 48232.97716 63641.04588 0 57819.66031 23290.71812 70211.87322 0 0 0 0 0 0 0 0 0 0 0 0 52331.67524 50854.24993 0 93802.79619 0 60739.75215 0 0 50810.80146 0 0 0 210337.9761 0 0 50824.27935 0 0 0 71108.86245 63462.99583 0 0 0 144349.1497 0 0 208663.4851 0 0 0 61190.36315 0 42241.83538 0 0 0 39061.62605 0 34613.65192 0 66394.67722 0 0 0 40171.90781 44314.39644 70919.54942 41022.5269 47229.50054 62200.74764 0 0 44374.44014 57907.09636 0 0 84820.0172 80282.15309 0 114416.9968 106856.7575 0 0 0 100332.5354 0 0 0 0 43801.39149 143075.3985 87976.17394 307.9179_27.2 - - - - - 307.9179 27.2 4 307.9208_33.2 10061132.95 3516320.611 5513767.611 5296956.474 9635198.265 10966939.73 11315627.61 9506711.582 9926635.235 10078695.65 8140295.839 8261909.494 6812379.844 9144008.09 8582032.603 7176849.844 7481294.206 9359457.38 8108509.804 10648605.38 9100098.572 9590399.932 10235690.51 11416383.71 10084316.75 9113010.115 10516975.95 9360134.868 9889552.946 10393271.92 10315951.18 9533056.769 8505299.063 10286075.27 9970102.145 8959617.622 8511904.497 9990218.426 10082564.96 10099512.97 10581243.17 9294050.105 8359787.162 8184834.103 8747860.663 9528256.446 5924875.077 5541591.431 3036465.86 3499248.604 4928951.396 5311834.079 10723111.5 11004161.33 10628626.02 9745925.695 10213279.44 10166741.5 10423809.55 9397420.731 12090005.46 10985045.08 11033681.05 11296277.54 10147183.52 10140765.08 9216177.366 9754388.507 9421741.172 9946589.289 9222053.301 9201903.733 9967397.192 10665906.7 10020864.34 8518992.711 8933744.765 9503758.527 9252508.167 9676639.205 8904958.967 8121792.223 9226869.748 8653782.556 8308331.717 6510714.53 9578017.213 9412163.248 9446188.24 8528783.973 9185040.278 7714243.899 8805643.63 9267285.04 4967438.147 4724942.793 3486839.054 3674750.457 5362819.284 5322234.829 11490236.43 10669108.03 9797964 10210440.25 8313786.181 9848614.603 11030250.58 10075867.36 9662138.763 8927998.445 7651997.914 8830742.266 10223124.59 7980980.842 9469851.204 8987819.653 10269378.12 8213329.693 10186490.63 10062245.12 11883435.61 11808521.62 9844034.553 9811226.391 5797097.281 7955943.889 10721927.86 9349743.227 8543208.165 6189704.854 9309052.717 8433179.89 9057125.566 9940125.474 8882478.84 10227548.78 9581514.024 9408016.97 9493245.816 9612068.248 10575862.99 9392748.668 5853453.21 5618216.457 3470728.658 3751435.713 5528640.79 5721609.668 11525288.5 11270097.76 8921305.763 11376891.66 10277771.24 10589346.29 9928637.134 9880968.041 10184491.51 9007211.533 8759188.335 9102411.533 8886138.159 9530492.683 8279108.292 9464900.126 9056847.972 9551524.801 9086213.506 10696714.77 11256342.71 8750144.545 7402414.411 9305461.784 10205310.37 8906433.631 8749042.817 8781811.117 8465556.538 9999353.117 5364476.857 8479769.134 9147820.19 8494423.923 9711432.972 11245453.04 9809481.974 10142651.78 9825205.395 5563684.538 5983747.198 3742477.222 8951234.955 307.9208_33.2 - - - - - 307.9208 33.2 4 307.9983_20.3 0 0 0 0 690862.7545 556093.4453 0 58222.75421 378066.9958 0 0 520275.2479 647934.9474 0 0 206833.3848 0 0 0 0 0 203140.9152 0 397611.7528 492022.2615 548732.2059 0 0 0 625114.4705 0 0 0 147442.6702 0 539965.1809 692348.0566 0 0 337656.911 0 588627.1166 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299192.4935 0 219658.9022 814908.2524 0 0 0 0 0 0 0 0 565774.6574 0 0 0 0 0 0 0 405129.7242 0 0 360925.6384 727231.8532 0 522411.0889 0 167640.1426 137496.9137 0 0 339087.8598 361135.7677 0 0 0 0 0 0 0 0 0 277850.4348 181355.3116 524120.3183 0 0 0 0 1120448.186 390588.2896 0 0 160581.5551 0 0 0 290665.0124 0 0 0 0 0 0 532851.4081 211678.6667 0 0 0 465388.8956 0 0 0 0 450399.696 0 0 0 0 0 362200.3101 335756.1038 0 0 0 0 0 0 0 0 0 0 0 0 337544.8531 0 0 218089.0285 201186.1775 0 0 0 0 260764.0157 0 0 0 0 0 358006.7557 0 93793.393 0 510489.8852 0 834637.922 0 0 0 0 317972.3962 0 0 227415.8335 781624.002 370955.857 356551.4916 0 0 0 0 307.9983_20.3 - - - - - 307.9983 20.3 4 308.0931_20.6 0 0 0 0 0 0 194483.3011 58976.22499 345329.3567 280144.6146 177045.6478 0 0 69158.048 0 0 208947.0228 106672.6289 123159.3975 0 0 0 191978.0042 0 211273.1492 0 164228.6694 358649.7513 161327.8475 0 0 264996.1324 490533.6032 151022.1154 274134.854 0 0 118342.2758 0 0 27082.85889 0 0 178344.2329 0 66722.77177 20635.46935 0 20251.38562 0 0 35170.78746 249268.2869 124495.9666 0 41706.60291 173283.4614 42305.77852 355199.6452 0 150671.3183 0 0 352062.9143 36766.22114 72510.50055 53176.18617 451458.4571 129258.0164 0 29628.5355 0 56802.105 55427.38155 0 43225.11871 157646.8395 0 0 109220.6628 181102.8746 186140.2611 0 0 75266.07148 0 115784.6488 0 74695.80131 336916.9501 315698.1476 0 179826.8706 185819.3617 0 0 0 0 0 20888.24 44157.38507 141286.0715 0 211704.166 0 10266.017 84040.70693 57618.06826 92064.12985 0 0 40963.2711 0 119838.5237 269927.1271 25411.76794 80300.70052 165637.9747 57422.63921 203887.0043 97147.99303 71649.24177 21600.90157 267235.3516 0 763440.3018 284523.6006 371683.3747 381655.6721 0 371061.2063 221539.0311 0 304870.3368 0 347266.479 62219.90321 399480.3354 38493.55348 123006.4601 159528.6732 0 0 0 0 22697.74275 0 0 49049.69185 43381.46507 247583.6132 33296.06037 62281.88658 160959.8617 320557.9255 222574.1029 0 197431.6151 0 361543.7233 258596.0948 289752.8587 296763.5242 0 142432.0166 102165.8714 56125.90479 31023.97768 27940.33909 0 190752.2807 0 66442.1802 0 68635.53752 0 0 121787.4858 666731.0134 290885.9906 279214.2696 475496.8165 101424.3126 74080.42384 0 0 0 0 35799.86948 37368.90037 0 308.0931_20.6 C10713 Lunamarine M-H Unique NA 308.0931 20.6 3 308.0969_23.3 0 0 0 0 99901895.38 97456721.12 28115692.25 25018510.57 54074634.81 37713100.07 32875677.9 92186277.79 55287767.61 33072663.05 31499523.68 34032295.72 43611637.87 20129926.83 31482830.71 14408766.24 45575460.19 31420129.81 38571556.43 53893572.53 85538078.64 81632867.11 35181353.9 58908935.88 32689220.79 65339029.63 46702178.89 40649101.32 56358792.58 35238918.03 30353637.23 73094305.54 97933786.71 43908672.43 25898937.6 47087732.99 36311937.46 55299852.22 30408462.89 28598260.35 83833864.62 86627347.81 0 0 0 514980.5677 0 0 29727565.74 27910187.6 37029969.89 21481261.14 28164568.34 32898178.65 38324927.97 65393793.38 34659985.5 47452104.38 71815339.38 34433256.04 23625009.11 26511710.5 19833109.13 48936952.07 61863387.55 66982554.42 25869107.11 98455599.43 28149005.04 24590553.16 114483865.7 30635879.89 36151885.08 25285722.08 32323247.76 71885509.21 38899805.03 36941879.59 53279538.62 107651628.4 21394874.75 98862670.57 61831145.82 46662188.49 36010704.15 59445923.29 31912619.71 58924118.92 66423953.33 64138858.23 0 0 0 7885873.849 7068716.626 6993290.766 30356802.04 28233437.82 48095146.68 35368637.37 75329943.22 19231484.16 43216119.79 25988339.03 30373489.24 170690696.8 69798076.6 25029136.76 64536533.65 33105289.32 43057179.92 27456543.44 38368880.75 45092445.45 31246741.85 33017663.98 28522247.43 26770877.1 28535702.11 42493192.99 76828529.44 45863690.27 33905700.25 37915821.22 84338863.35 62250668.96 48429403.81 42900820.97 96526432.02 31389923.93 77244162.66 32681934.88 35674126.01 35761442.2 19520824.9 36275334.24 49001309.14 56871871.32 6989385.759 6879238.24 8139857.001 0 0 0 24842163.53 24387801.52 36297490.72 18821585.95 30705584.54 31651620.92 55713280.1 42052693.53 50506051.73 36636869.61 38980012.39 83527491.97 64445805.82 62923107.63 74823717.34 41923912.99 31428901.29 88269276.89 22899714.57 20532881.44 19310391.84 61604034.74 50750396.05 31022723.25 20624998.68 69446019.64 63104843.18 106405155.6 57792470.67 35170045.46 74675793.62 61986785.79 58808459.7 88339086.83 39218252.74 37933161.15 88834076.96 54663418.51 50140231.66 0 0 0 0 308.0969_23.3 C00270;C00270;C00270;C00270 N-Acetyl-alpha-neuraminate;alpha-Neu5Ac;O-Acetylneuraminic acid;O-Acetylated sialic acid;N-Acetyl-beta-neuraminate;beta-Neu5Ac;N-Acetylneuraminate;N-Acetylneuraminic acid;5-Acetamido-35-dideoxy-D-glycero-D-galacto-2-nonulosonic acid;Neu5Ac M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA 308.0969 23.3 1;1;1;1 308.1153_31.1 719983.3298 0 0 0 0 634816.8534 0 0 0 335489.9994 0 309651.6025 584366.3693 289776.2603 0 943302.8115 0 0 0 2845863.573 0 0 0 0 0 494813.6984 0 0 0 0 0 0 0 0 0 0 358272.485 0 348200.2239 0 0 0 649656.1336 0 0 0 0 0 0 0 589057.8948 561716.6192 0 0 0 0 0 0 0 1316613.51 0 0 0 0 0 0 0 0 0 156764.7166 0 0 223105.5339 533022.0512 0 156018.1158 0 306696.5949 400152.8253 0 0 0 0 0 0 787003.7357 0 0 0 0 0 0 0 0 1996009.816 1418398.836 0 0 0 0 329341.7496 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293260.6722 284434.1044 0 0 0 0 0 0 0 0 0 0 0 1130709.175 0 0 0 2851482.481 0 0 0 0 698313.4069 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190911.3885 0 0 0 0 309326.0694 0 0 801833.239 0 0 530532.5651 449905.7666 876302.3048 0 0 0 0 0 0 0 0 0 461001.6764 0 0 0 1087955.498 308.1153_31.1 - - - - - 308.1153 31.1 4 308.1951_20 0 0 0 0 537236.8866 547875.6475 86649.30606 77251.60189 274150.5316 199056.9791 166027.7986 431915.9846 410641.1801 159203.2322 129856.691 170160.5785 197810.0353 39991.59783 144686.8768 36856.01073 235775.8181 140211.2836 389683.1495 304675.8615 505195.8418 481916.4624 194773.624 261957.5629 151525.029 970050.0267 237882.5124 238526.7026 320183.9754 151263.73 133792.9307 514737.1018 558159.3678 242373.7292 80490.78021 289659.7776 168430.209 327340.4865 144462.7123 117495.2593 445206.4541 476343.8212 0 0 0 0 0 0 104518.1197 86439.68402 175115.8668 35305.50257 68792.91553 95439.47073 169621.5972 387509.1727 127159.5979 225752.5636 605150.6743 167625.7293 76160.31241 76676.17843 33201.71793 301488.2176 353973.7309 448014.3272 64530.79491 680875.0622 98605.82077 77889.353 763104.6986 124253.8491 161954.7608 89642.79693 146924.6782 500452.4045 174195.6092 160500.8488 346868.4176 847926.7099 50825.36139 676413.7106 338082.6857 223601.936 133730.3672 421633.4134 116174.3199 399025.4369 482576.7575 475061.1233 0 0 0 0 0 0 130012.8524 128617.7949 297181.0241 186861.7678 416427.2328 95175.66665 225687.5439 132264.6992 146489.7171 1428176.929 444348.9743 110628.4382 481918.6839 170615.2677 209711.6259 138816.9008 186405.2211 254345.4228 179097.5778 167094.4849 118794.1577 113613.8484 144484.0002 226757.324 516504.2703 274423.8267 178784.5264 197871.9761 539592.5365 391749.2574 272984.691 213518.7558 564527.5808 146799.8729 464889.0727 158459.3492 170881.9888 191688.4866 102736.1963 183450.376 324790.3577 337788.5872 0 0 0 0 0 0 16336.81366 99665.88968 198354.9554 0 37080.12416 60044.73368 343605.0053 182552.8366 239889.5181 175470.7814 119982.519 465218.7291 395062.9683 443250.2417 514908.1759 250941.6792 118308.2881 528330.788 21438.87647 0 0 402624.4406 268536.2851 105335.7954 0 445185.4885 460242.9128 871930.5879 365974.605 114060.653 567318.8471 407520.3541 372284.7988 538016.0778 191066.7508 182805.3296 736633.236 364347.7831 355182.3944 0 0 0 0 308.1951_20 - - - - - 308.1951 20 4 308.1964_176.9 0 0 291276.4253 316630.3743 183486.8862 240205.868 1881853.365 31236.17967 161054.0466 166188.7795 216428.2955 247700.7073 869695.219 232606.5798 232752.8809 55543.27492 423861.458 597876.4588 390980.0977 114100.4831 381220.5023 84274.70552 201519.4099 288009.5794 202118.8078 286520.7288 183269.2541 152558.0272 195013.377 901526.9961 169288.0342 350325.4891 279828.726 66911.45481 326224.744 204449.7997 436460.0959 344056.7406 61668.81578 506214.7993 433837.9575 290968.3559 95091.89061 0 353252.6035 351193.4697 218310.9217 259131.1198 0 0 0 265092.4489 256416.9856 214769.1474 651694.3887 647316.6911 157419.4533 216253.5965 156437.4331 943607.7429 165558.3501 164459.6437 386629.343 444682.0093 154625.1681 336019.8568 463615.8726 665197.8801 444654.8896 171437.0304 227544.9257 174933.0984 210988.0842 222882.2329 244430.7725 158097.209 170395.2992 221894.5032 131764.1756 269724.4535 197972.7481 309639.9586 210035.5626 172783.9777 187582.5558 144523.0636 146993.3392 351381.5264 184198.0593 176269.5784 184702.6293 2015501.82 192191.0091 206935.1098 0 0 0 380632.3831 0 0 365897.8725 378713.0682 194629.9736 116872.595 139360.2633 134654.1679 229395.4548 890219.2213 92869.48985 312117.5287 88058.69303 168681.6936 102272.8505 269553.2669 203144.0033 1704202.805 92938.0293 111509.2776 139680.2543 136845.3279 341414.9912 336303.1253 206236.6885 379218.0736 232361.9937 422641.3912 214101.4856 1474511.33 310255.1898 269890.9183 232361.5732 180267.3841 177072.1 137177.0925 194517.283 853107.4202 230913.4145 552639.2887 286948.8324 197826.5192 282124.1595 277783.8881 0 0 308413.0343 0 0 0 204108.5543 209609.0344 80828.50572 1073360.166 54398.52014 190693.744 396505.2837 71254.45311 0 480463.9115 368425.4291 902596.6568 13023.01246 27534.06905 213952.3146 368540.4616 345098.5722 475304.8627 177744.1052 192294.5753 175779.8444 20793.89568 104197.5259 275744.0352 106945.9328 457779.587 359421.2687 691837.3431 162756.878 828563.3661 448880.835 440187.8583 167677.6125 131550.9799 1245618.639 350926.2763 411485.1781 103237.8521 93952.29741 0 0 288216.3578 0 308.1964_176.9 C10373;C15818 5-O-Methylembelin;Soraphen O M_[-0];M_[-0] Multiple InChIKey=KHBJLRRAMCJZLZ-UHFFFAOYSA-N;NA 308.1964 176.9 2;2 308.2657_266.8 32583809.67 33368784.51 33236062.43 32811295.19 234711.7191 246143.3126 0 0 303587.9338 0 35254.05028 0 132056.0297 0 0 0 17355.097 0 0 0 0 0 0 571233.5398 216662.3501 355138.8887 0 0 0 0 0 18115.68233 115372.3889 46308.76678 71622.94362 0 220616.9813 0 0 0 0 0 0 57038.67815 385565.6528 410145.9247 37617677.32 36184584.03 29872539.66 20295846.65 40342213.16 40658998.47 1058512.252 992034.2759 749080.7882 694315.9107 938381.5609 570421.8191 516853.0271 755389.6098 554792.4341 649741.8418 958280.803 731537.9584 520533.2338 870746.1764 1772720.122 1419908.485 515224.5556 697396.2504 470916.1213 493186.736 1177204.941 1085775.557 525558.7631 544528.2842 557516.2834 701377.1205 500773.7417 556305.6026 571481.8033 621943.9841 595877.8597 529456.4399 500886.8554 529902.6914 596034.0295 857770.5832 595330.1708 523632.5474 639021.2236 535339.8084 1192797.108 1152763.64 42681202.4 43791914.42 21131848.34 26128871.13 39216520.56 38417619.47 623881.1358 622815.9278 352515.2555 685824.7044 524742.0781 1232651.767 544030.3513 329122.2853 1905481.619 544123.406 700517.9538 390051.647 347033.9751 372890.2108 443376.0229 594267.8161 507828.4896 341571.0372 614376.1339 612372.7734 733951.4378 665541.0142 318057.2749 491437.4391 945276.0027 344159.5687 884330.9827 859600.7985 767516.8985 464183.1458 722987.5349 584223.7232 1120131.174 351945.7427 523546.2356 486042.5027 459321.4845 534323.1344 432797.3128 409485.3181 765824.0185 659575.6704 41018284.8 39619355.3 28292323.37 22259313.54 30991827.64 30482381.77 0 0 0 0 533408.7604 0 0 0 0 0 0 0 0 0 0 189254.0628 0 0 0 0 0 0 0 0 0 0 0 0 0 642656.9509 0 0 0 984307.1684 0 0 0 0 0 36404044.28 36157309.6 27572248.8 31753828.04 308.2657_266.8 C09183;C16525 Sclareol;(13R)-Labd-14-ene-8alpha13-diol;Icosadienoic acid;Eicosadienoic acid;1114-Icosadienoic acid;(11Z14Z)-Icosa-1114-dienoic acid;1114-Eicosadienoic acid;(11Z14Z)-Eicosa-1114-dienoic acid M_[-0];M_[-0] Multiple InChIKey=XVULBTBTFGYVRC-UHFFFAOYNA-N;InChIKey=XSXIVVZCUAHUJO-HZJYTTRNSA-N 308.2657 266.8 2;2 308.7576_30.1 0 0 0 0 401481.7621 279321.9508 906322.6035 1948017.116 1410059.324 2103042.03 1719807.7 1315291.519 2064486.516 2238363.337 1294344.702 1809595.036 1432973.22 1298687.921 2031137.752 1349597.684 1951983.327 1383444.037 1429657.995 785116.9496 779097.802 843114.303 1592986.998 1476279.869 1384075.945 826942.6612 1850811.735 1704557.971 1885530.777 989331.4347 1481047.031 1386831 1336319.995 1179518.032 1305279.83 1088012.792 929686.7718 1068223.328 790900.6583 1016565.655 319701.2582 307318.581 0 0 0 0 0 0 1235996.006 1167422.618 2176472.346 1277631.66 970247.8581 1779608.918 1651492.356 1749503.617 1910986.17 1101184.867 671796.4382 687708.1948 1259808.927 1007874.593 1222732.948 1120254.046 1261258.284 1210319.212 952907.7611 1202010.778 700313.9699 553892.7641 1407061.339 1594713.829 1021267.369 860021.4236 1526931.065 1299448.094 915954.2518 1283644.314 2357701.289 1674613.935 1016931.62 1980967.245 1547232.196 1167024.045 1213279.522 2138407.905 967654.2353 1098304.997 1263081.574 1177992.048 0 0 0 0 0 0 794521.7151 606744.2662 1373147.09 1256913.739 1488920.914 1095677.481 1371881.293 1167810.202 1128801.19 555627.6906 1194995.944 1171592.214 1147954.992 1180497.534 976881.7764 1306248.132 1386074.438 1437960 1361997.73 1028491.435 1230852.581 711597.5613 1402451.503 1101362.849 2592473.626 1464917.841 1248692.117 1267775.545 2108007.985 1816808.952 1683018.959 1489414.463 1296229.413 1099793.652 1005956.426 1048748.382 1682441.521 1214436.368 2190391.984 1143680.83 684085.1178 1131357.019 0 0 0 0 0 0 820831.9214 1020685.112 1006568.624 1083526.011 1057549.43 967016.7715 1360042.436 1333064.96 931517.2176 1199990.812 1571079.759 1166494.27 1370311.901 1544111.049 1648262.602 944435.6901 1397034.363 1200763.396 1055991.418 1093451.584 3104085.553 1241410.525 1532962.59 1107265.562 1086996.934 1276738.439 1364584.989 1070078.349 1313657.388 1202936.214 1814069.575 1188847.857 1034880.49 1441990.027 1504903.088 1806153.13 1243496.3 1080879.654 1034283.419 0 0 0 0 308.7576_30.1 C14454 246-Tribromophenol M-H2O-H Unique InChIKey=BSWWXRFVMJHFBN-UHFFFAOYSA-N 308.7576 30.1 4 308.7789_28.2 0 3783998.598 3453677.153 4128603.264 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 3185286.049 2960425.476 4946441.044 4792306.593 4010162.919 4059490.597 0 0 0 0 0 2318607.871 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 2630202.788 3271019.991 4702500.164 4313613.738 3232762.636 3007453.866 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 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7343066.396 11330767.92 8390982.406 8479099.978 6384312.526 6718568.818 7672627.764 6745429.292 7707537.043 6899228.932 7792792.68 4714144.305 4958026.395 8001772.757 10291341.79 7273994.841 5826305.784 7024494.247 7207146.852 7137861.296 7641754.695 7496065.989 8858404.942 7762066.759 6406175.787 6626723.138 7951153.903 6934796.198 8401910.222 6469466.068 6809357.213 8455703.109 8175441.352 1681671.282 1924569.843 3662258.937 3240387.914 2071099.802 1933306.361 4827887.072 5038907.451 8690587.598 7704751.823 7103596.564 7965750.507 6852224.247 8330888.439 8197882.846 6991020.825 8025072.063 4891930.923 10455955.4 6485002.793 5564603.427 6471736.641 6730033.125 7754435.671 7112561.378 7887433.823 4253924.964 4250221.043 6659686.621 7095375.865 6254838.107 9058134.69 6875438.154 9021012.211 10627487.01 6701323.043 8193346.225 6159765.371 7186183.76 5933027.511 8999265.627 7002081.563 6641772.938 6516177.314 9365884.702 7518439.959 7067228.83 6682332.874 2124587.142 2073645.384 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1888018.426 421592.0293 3714101.528 4747128.458 3214999.393 3622720.852 2368850.169 2339369.244 2351173.381 1610987.877 2747820.539 2588751.161 1751617.011 1527896.292 2668964.029 585788.4635 3890353.549 2380470.797 1470960.05 1425266.911 2359569.286 2587167.167 3794111.275 1872522.038 1478463.623 2210893.054 1227087.618 1658386.883 1345023.224 2753312.163 3560172.165 2269488.586 243795.7627 141313.4688 336837.6538 0 0 0 108735.9584 216755.9247 431031.3457 456443.0538 1356589.744 2049300.052 3954076.341 2971997.324 1886553.757 342624.5738 1078715.963 3238595.972 1735424.973 1221088.523 4493940.621 2552047.668 3278809.315 2089666.858 1371379.09 2660887.102 3590941.468 2479987.089 3602601.52 1930142.66 2487104.693 1652476.386 154303.6542 715789.0695 1349226.505 1713357.47 1015688.285 4576663.897 730552.1023 4426213.88 2551122.162 3016990.084 3198874.53 3593513.789 1006047.834 3324221.184 2485822.157 4350415.039 0 0 0 82520.45233 84362.62664 80412.27494 425379.0749 162078.4661 317648.9508 180696.6845 238822.9137 2147455.056 2681285.416 3457361.324 2338492.951 1983773.412 2620973.243 2597797.397 1428926.187 1014057.248 1523112.997 1659736.474 2755348.862 3929231.815 1726607.975 2077470.407 1590569.931 1132215.542 2115436.324 5157334.459 567594.4825 1961198.726 2731498.959 2400706.965 2310967.187 294058.5594 2770865.043 3380196.714 4633643.172 3463035.64 4557063.744 3674139.479 2029361.172 3257602.872 3215543.928 0 230811.8645 0 271697.8237 308.931_234.6 - - - - - 308.931 234.6 4 308.9591_28.7 3515479.533 10782359.25 2135910.574 2016129.635 1778426.03 0 0 0 0 0 0 1992482.262 0 0 0 0 3159558.841 2256842.729 0 0 1597850.838 0 0 4386525.593 0 0 0 2436746.404 0 0 0 0 0 0 0 0 0 2506878.864 0 0 0 0 2779795.388 0 0 0 1976606.716 1976638.537 9137986.113 8644885.73 1456521.467 1471677.168 0 0 0 2460855.048 2459808.03 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 2902629.517 0 0 1571855.676 1358224.018 7759220.01 8846955.494 1162961.157 1187402.494 0 0 3123347.802 0 0 0 0 0 0 0 1484907.475 3242490.857 0 4665942.962 0 0 0 0 4022753.974 0 0 0 0 0 3461656.928 0 0 0 0 2229295.679 0 0 0 0 0 0 0 0 0 0 0 0 1011778.187 927113.6672 8500578.57 9552044.323 1606480.995 1492120.557 0 0 0 0 1342172.296 0 0 0 0 0 3885783.874 5547597.478 0 0 0 0 0 0 1111167.157 0 0 0 442546.1102 0 0 2955536.754 0 0 1598531.402 3688693.278 0 0 0 0 3132025.445 0 0 0 2913469.025 1700230.501 1882564.847 9397304.883 4506855.8 308.9591_28.7 - - - - - 308.9591 28.7 4 308.9666_33.6 0 0 0 0 898246.2546 1017498.183 0 2764116.397 2411658.691 1270752.698 3880461.006 4099730.676 1576002.162 2426757.53 2626785.694 0 2724404.476 2536925.614 1121475.78 2131955.67 1478147.004 3515053.029 2046732.966 3077099.805 2937130.806 1363510.807 2280124.513 1110515.715 3615567.037 4249233.381 1250154.906 2886110.483 1579299.135 2138287.547 5810478.948 995729.4077 1876625.306 2036482.031 3378026.439 1290325.256 1535473.822 2403415.401 2992928.183 2125456.555 1582486.329 1498154.009 0 0 0 0 0 0 0 0 3494727.201 2306936.386 1695389.521 1954497.635 1165349.949 1157471.093 0 3258197.168 654025.0748 2166177.918 2161782.992 0 0 2820051.212 0 2571762.535 1877687.758 2487463.223 0 1510433.722 3148482.834 1180374.049 2529944.346 0 1501560.005 8393212.341 1349782.79 965557.4009 1595045.337 3875652.332 0 3505969.787 0 1671645.785 1129113.191 2574399.859 1639069.269 2227929.199 1900993.012 2205356.944 0 0 0 0 0 0 0 0 1145084.719 0 635792.7522 2373292.136 1781669.746 1354926.989 3267946.959 1379789.672 2345100.246 4484603.707 1439026.598 908386.0908 1307537.377 2278975.786 2789886.568 2260806.08 1936437.4 2935512.89 1668092.425 0 3365465.482 5148628.051 1144233.799 4042408.273 3229423.056 3322249.583 1053266.967 2535326.817 1401493.475 1263250.701 2176851.676 1335761.336 3856045.407 1549093.162 2753458.964 2840520.58 2406855.012 2344452.792 2445392.277 2951236.914 0 0 0 0 0 0 0 0 2496659.443 1372140.274 2782369.628 0 2547533.843 1759832.632 2443170.903 881878.4228 2439079.111 1830875.206 1450533.332 4187890.791 1209333.524 1122476.464 950843.7997 2922608.914 2337704.817 0 0 2363451.328 2973003.605 1384833.499 2348883.346 3073178.44 1884874.201 2915857.049 1993439.693 1368572.272 566360.3097 2287342.354 5803452.496 2063320.593 1385311.727 3865545.429 2289163.398 3382664.067 2347011.923 0 0 0 0 308.9666_33.6 - - - - - 308.9666 33.6 4 308.9936_92.6 0 0 0 0 0 0 0 0 0 0 0 194908.9078 743456.5091 0 0 0 0 0 0 0 0 0 0 167510.796 162132.3179 0 189878.8153 227339.0665 0 220637.6513 0 0 166703.5153 0 0 0 258814.7072 0 0 194955.8152 0 173166.81 422873.5597 0 0 161427.973 0 0 0 0 0 0 0 0 0 0 0 0 0 211605.5213 0 271028.181 0 210108.4645 303214.3935 0 0 199440.1936 316430.0729 599328.6349 224375.8544 330380.8626 367433.274 167365.4027 450691.6467 0 0 485035.9717 0 0 288338.2616 314120.1145 0 0 0 590100.3512 257439.5113 362525.9713 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329205.9163 0 309714.0533 0 0 0 0 872785.3888 461334.464 0 0 0 274547.9964 0 147775.4546 86255.00052 0 248286.6023 0 314992.5063 170991.9835 248220.2581 376584.1516 0 264490.0351 0 328727.8746 380604.7914 361445.2553 274615.2494 270220.1739 268118.9715 207897.2277 189873.7223 160887.6722 0 0 443034.9789 304139.3236 0 0 0 0 0 0 0 137837.8743 0 0 0 118170.6945 346585.3242 298001.2418 179894.3546 260395.7319 0 374425.726 163234.198 230118.1118 423489.7523 0 0 0 338400.6696 0 0 0 256689.9435 209893.7033 316788.5626 0 301915.5623 0 329837.5933 225111.2845 183037.8839 0 205291.3642 64663.01469 146042.6504 287091.2652 0 60580.1765 282369.1116 251728.6183 0 0 0 0 308.9936_92.6 - - - - - 308.9936 92.6 4 309.072_46.6 2694255.048 0 1694761.494 1304934.608 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 1205160.461 1710852.775 653958.857 0 2009749.645 2368071.908 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 1823538.47 1888943.163 0 384546.265 2065012.559 1981149.103 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 36859.24105 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1978582.847 1770796.569 435346.1693 119634.5493 1721991.896 1916447.282 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 0 0 0 0 0 0 0 0 2028804.341 1745749.605 557892.7007 2026511.051 309.072_46.6 C19949 Acromelic acid A M-H Unique NA 309.072 46.6 3 309.1003_21.7 0 0 0 843287.4326 11633634.43 11634487.58 3862763.964 2570592.142 6455777.426 3897469.921 3599077.777 11901738.46 11405203.74 3029572.478 4969122.133 3502342.68 5452946.839 1049114.67 5157538.568 944215.103 4618944.101 3518196.692 7371006.756 7547983.578 10879757.77 9834172.113 7594262.014 7500757.868 3130891.57 10116458.29 6875059.744 6423432.051 7073719.144 3920896.679 3504150.853 11701951.85 11832842.79 6377873.613 2990121.251 7178837.954 3466902.664 7022927.594 3043557.767 2659685.333 9986557.381 10165817.88 0 0 0 754024.6975 1308108.035 1183588.822 5372779.047 5400204.32 3301969.6 1610625.511 2140405.254 3694130.002 3026315.706 9136958.726 5465681.452 6999537.189 8859499.675 5033782.669 2060999.019 2122662.936 4661053.642 7248769.116 9099051.541 8780548.437 2778363.41 13155795.93 4654576.638 4502927.283 16747807.3 2655912.657 4585715.97 2143288.946 4081251.809 11250079.2 4469008.73 5359239.475 6815515.834 12247393.55 1641177.889 11366914.84 7920391.564 7366465.919 5235464.965 7848455.512 3411041.007 8132732.995 7897908.677 8006948.617 1205082.146 1165394.039 0 948769.9738 1211498.413 1315419.335 4500539.821 4299795.77 4496929.617 4752360.581 8528491.979 1644141.11 5109362.45 2192280.097 2478109.355 20586432.73 8085145.03 1918985.623 7774026.242 7562448.143 7601676.79 6893231.726 5035432.655 6803996.548 3695645.098 5341699.148 3830995.488 4017587.949 4417479.837 6670883.23 11134985.01 5030695.49 6207199.823 4149500.672 11537262.49 8707656.235 7343395.351 7573424.152 13567251.89 4685972.561 9777220.69 4410431.342 4439239.348 4229413.155 6192230.468 3156323.983 6906615.474 6862839.985 0 1291344.751 930323.9517 0 129557.46 307336.9154 4117775.512 4045077.251 6264627.689 1345740.055 4575204.487 4780767.829 7477011.09 6455011.832 4997286.346 3454699.484 6551218.473 11283171.67 6270430.91 8536817.294 8016337.676 6947383.186 8291775.31 11394043.95 8163866.301 2695729.473 1732455.124 9933607.081 7643879.737 2763248.992 1199146.475 8615175.631 7031362.673 14116970.3 6674844.86 2848553.615 7936886.71 8781008.781 5762521.658 10523551.23 3560200.067 3560762.601 11390413.43 7504433.766 6596607.903 0 188055.5142 0 0 309.1003_21.7 C00270 N-Acetylneuraminate;N-Acetylneuraminic acid;5-Acetamido-35-dideoxy-D-glycero-D-galacto-2-nonulosonic acid;Neu5Ac M_[-0] Unique NA 309.1003 21.7 1 309.1319_48.8 975857.9864 0 1765132.088 316594.6805 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 440474.9794 1645288.33 1344221.312 949005.2357 777526.6848 650506.1377 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1145969.806 656632.8039 977456.1838 651865.6287 1356492.343 721679.0455 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 0 0 0 450295.7483 1337022.02 546673.4275 455072.7769 963441.5521 1567272.076 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 414799.9755 1451271.133 310953.6888 636914.5421 309.1319_48.8 C16692 Mannopine M-H Unique NA 309.1319 48.8 2 309.169_65 3088676.294 3921549.898 2596947.32 2436011.497 2165328.5 2125241.547 1074786.651 928506.4263 825359.1388 442962.6906 482254.8195 730488.0671 874128.0847 1002598.504 626468.9054 851585.3194 649718.5478 1327656.547 1026445.279 520069.3242 3870654.238 1053767.892 1167992.545 1371300.443 2511749.49 2385459.517 1272867.867 2933874.511 801921.6886 1465725.44 905493.001 1294997.759 1383365.764 1475762.132 1193359.017 1263294.991 1560936.644 4533748.07 792154.4158 1548967.635 1299654.176 1280408.565 1562592.191 1803603.583 2250035.647 2214013.554 3587771.591 2638439.917 4027254.007 1146601.619 1043075.745 0 1256662.798 1104478.404 1121825.345 1233518.745 1125245.494 0 1165827.109 0 1190098.29 1190489.453 1434506.496 0 2761706.142 1200275.319 1181616.21 1174009.695 1157494.448 1234994.345 1160207.834 1146512.57 1226188.152 0 1145141.865 1182876.52 1187639.219 1226334.428 2184312.36 8325674.023 1232269.959 1104024.645 1084387.565 4124860.505 1112126.17 1237233.936 1232874.447 1064577.886 993182.1896 1162485.401 1175772.872 0 1184231.903 1169042.313 0 1053105.319 1187456.93 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2288519.035 0 0 0 0 0 0 2871690.032 0 0 3564537.668 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1443550.165 792659.1359 911194.3059 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 803588.1218 0 0 0 0 0 934466.1496 0 3442188.477 0 0 0 0 0 0 0 0 0 0 309.169_65 C09622 Botrydial M-H Unique NA 309.169 65 3 309.1722_177.5 1957351.815 1906130.009 2229582.172 1695567.397 2336106.55 2473244.708 5005918.055 2246362.287 2304634.965 1660735.547 2264472.206 1421351.985 9439107.36 2149279.221 1891555.722 2782648.143 2212141.097 2772135.319 2808531.885 1725146.098 1710223.522 1664702.121 2361761.091 11948346.13 2891683.136 2869259.169 2092591.378 2376076.269 2183660.008 2306384.021 1908261.612 13946065.6 3875022.277 1963384.467 6216033.309 3225699.236 4841657.977 3822087.034 1960585.108 2008352.575 1853782.859 2426705.63 2066958.044 1349065.653 4362443.598 4193103.02 1707550.047 1846649.333 1821804.203 2389589.737 4061437.585 4041965.01 3834250.762 4100868.128 1972155.852 2847198.92 2193994.017 1126539.545 984540.9711 1757718.484 1554530.086 1266634.359 2919562.1 11613550.77 1277646.324 2179291.207 8410203.558 10245409.65 2548720.518 1092691.818 1298687.275 1251579.903 4750803.345 4466429.349 3157390.543 4067225.29 1121561.232 3932464.905 1043111.958 2829979.716 3747481.942 9281780.182 2501190.36 3328451.224 1140523.618 1380390.381 1152101.873 1023134.071 1676644.274 806272.998 962586.1504 5798183.584 3606870.434 4010645.466 3751587.85 4154445.761 2643192.592 6042475.852 6066485.266 6211196.033 2873650.963 2150642.363 3966445.98 1330988.169 2127297.454 1999972.18 1333271.34 1751426.898 1175693.032 7227658.179 2301846.876 1005282.623 1122507.422 2046045.883 1207653.332 6483074.638 1268288.212 1053963.23 1146383.935 3723391.894 1620759.335 1475521.053 1359874.709 1108699.351 1370278.47 1087192.224 4641443.93 4492158.643 4979931.143 1990306.53 1492183.429 4681021.161 3454503.221 1043989.522 1861413.024 5177467.665 10942870.35 6448875.467 2038886.95 2475697.036 1085645.461 1342570.319 5303968.953 5246840.614 5880701.962 2867152.835 2886293.695 3198907.389 2847324.827 3128476.141 2540049.555 2521243.843 2716506.262 3775267.569 2205346.325 1971973.313 2803437.198 3254573.664 2767724.249 3085433.361 2435783.56 1898944.071 6066427.744 6620571.225 3378721.375 2968718.421 3794095.659 2652547.887 3150682.836 1547438.123 1618906.936 1380341.884 1520027.014 17841636.38 2048056.015 2119747.558 1676994.549 3678046.015 2548966.142 1427165.289 1393289.734 1859047.423 2069763.014 4905890.757 6359238.441 2025275.119 2146732.952 2256532.455 2293071.034 2408614.401 1658701.696 309.1722_177.5 C09622 Botrydial M-H Unique NA 309.1722 177.5 3 309.1789_291.3 1228296.651 1036007.123 1534385.661 1032384.094 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 1174188.115 926455.9359 573322.5687 0 1063831.042 1117402.864 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 1007587.964 1269517.341 498004.2711 673962.848 1142814.536 744691.8311 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 879060.2299 1123566.959 559136.6285 471582.6167 643917.0361 798089.429 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 1161575.635 1313521.004 823090.6413 1127182.117 309.1789_291.3 C06177;C10129;C10321;C10866 Retronecine;Arecoline;Heliotridine;Scopoline 2M-H;2M-H;2M-H;2M-H Multiple NA;InChIKey=HJJPJSXJAXAIPN-UHFFFAOYSA-N;NA;NA 309.1789 291.3 4;4;4;4 309.189_177.7 0 0 0 0 119383.6424 72324.05423 547054.633 0 295706.9247 259526.0737 58009.8942 0 244003.1651 0 107173.4411 0 0 168837.8207 114253.5171 0 0 0 101541.0001 0 84124.79444 0 379151.6854 0 175419.2624 256157.7352 0 101382.2879 170597.5623 0 97566.2421 1220325.538 132125.4066 62437.4727 0 151102.5546 139455.6179 0 0 0 83767.28302 103791.604 130624.1859 0 0 0 0 0 560819.439 0 200885.082 205743.5627 0 0 0 278683.7743 0 0 59475.79874 98708.42898 0 38415.51188 71909.58925 175303.4875 170939.6828 0 0 0 0 0 494874.4984 0 0 388327.2351 0 0 0 0 0 0 0 0 0 57117.92085 0 0 0 705073.1093 0 0 0 441708.4938 0 83544.34399 0 0 67150.12956 71925.59525 0 0 0 0 0 149503.5139 0 0 154602.9932 0 0 63051.90645 0 291476.4537 987081.9116 0 207915.7189 826866.9149 70253.83855 67964.45989 0 0 0 90177.43463 240948.8435 240582.9236 58375.32373 0 161585.7435 0 0 481369.6926 0 149855.6853 225598.4524 98206.78451 263981.172 234432.8789 71443.07809 58980.91581 0 0 0 0 0 0 0 163055.5794 0 183716.1028 0 195886.8384 188780.7499 0 0 0 60852.7661 153124.5775 0 0 0 0 0 94648.40129 0 0 0 0 0 0 0 0 90776.1833 143149.4363 0 104738.5721 0 0 0 0 242458.7866 91349.99384 0 0 0 0 0 0 0 309.189_177.7 C07580;C07618 Cannabinol;Mestranol M-H;M-H Multiple NA;InChIKey=IMSSROKUHAOUJS-MJCUULBUSA-N 309.189 177.7 3;3 309.2037_218.5 3101297.996 1265566.382 2010001.634 1153143.822 602792.0318 629791.8079 1354097.428 787996.3608 1425530.526 1086539.241 1147228.585 1200721.811 1757780.131 994124.1249 1078266.028 1028293.657 1038557.028 1188376.222 1077873.101 1546901.681 1224666.469 1040379.805 1347692.184 2162839.54 2093688.679 1926686.592 1228013.666 1358082.346 1569798.954 736081.5362 969320.8031 1776649.385 817834.0781 852571.4496 2306566.492 949706.2857 2833724.327 1667120.839 1894503.87 1704832.148 2154317.766 2129638.306 1765087.139 1855823.008 3274292.315 3122843.669 256439.7588 1231849.197 859160.6034 0 321770.7146 405753.2629 153293.2604 339815.4433 1353509.427 1110045.677 823437.6719 1372519.237 1689398.688 1675687.475 1737359.176 1694019.435 1939585.192 1976005.282 1304845.33 1546656.974 4509794.223 3070162.708 1380267.412 1592779.749 1693401.218 1437634.532 2189178.532 2107525.941 1398974.818 1574785.832 1132444.387 1917337.154 1413764.382 1670055.07 1592459.702 2003381.484 1481908.304 1943220.038 1578015.944 1710271.97 1404306.231 1528936.173 1522060.63 1538464.191 1571091.706 2164923.055 1921374.97 2048277.706 535082.9927 412700.7904 358379.5869 355256.5618 0 0 0 403541.829 489699.5708 832089.0951 586432.6652 1546074.757 1770130.026 1667112.691 1450961.608 1623187.095 1629929.801 1610327.421 1244066.55 1654027.318 1984251.7 2387170.558 1907741.07 1521511.705 1870196.307 2115531.386 1654295.896 2064631.259 1480764.746 1491727.415 1167933.341 1902948.613 2332863.267 2517907.906 1198189.291 1110384.274 1807948.078 1763948.034 1644905.582 1675449.428 1809776.289 2689817.225 2187275.004 2174181.149 1911689.629 2366697.422 1606833.559 1389922.449 731153.2358 270148.8633 711899.7708 1370719.075 819791.106 744145.7119 660128.0852 738560.083 894613.8778 1131014.201 1498816.367 1439709.197 1295924.427 1492244.763 5258413.57 2498422.93 1736772.407 1379002.717 1320820.821 1321141.433 2169854.926 3059137.058 1440058.167 1938818.523 1688574.24 1666929.899 1950381.639 1065433.86 1506583 1133602.063 1155708.572 1495242.296 998303.1928 1112844.56 1191190.546 2489015.975 916777.1039 1263687.476 1094980.531 1033748.136 1164244.158 1988289.763 2567712.571 1238209.621 1375289.902 924487.0201 1266973.512 1004659.649 933658.4385 309.2037_218.5 - - - - - 309.2037 218.5 4 309.2781_291.5 169128090.6 151596199.2 145225451.3 146724574 2259381.542 2648024.858 1683791.882 1090992.862 3918796.479 751018.3391 1662711.473 1306871.583 2541069.34 724206.0656 934109.1512 914384.9986 1376060.413 1579255.8 979478.2811 1936020.217 1558966.27 1009663.8 1092368.89 6224724.082 2992498.127 3075862.448 1410214.59 1215342.445 738790.0102 1251788.917 922836.884 2265603.951 2088408.686 1656810.671 2329106.217 1137097.058 4464625.341 1644443.688 1228949.805 1614977.717 2153648.631 2059152.949 1150852.332 2152314.149 4191560.368 4325931.079 178492482.5 159871708.4 125242586.2 91648299.96 179032087.2 182400638.6 5501503.862 5969456.186 6412564.131 4113001.793 5212604.093 3567485.181 3556125.371 3871606.96 3785658.735 5345288.298 8446480.539 5782985.529 3986153.481 3507503.157 15205510.87 12245726.38 3650033.489 3315736.126 3291170.404 2928780.188 6637358.814 6650759.71 3588673.325 3548135.188 4027223.564 5484020.038 3076839.74 3276448.159 3235822.185 4685220.622 3712553.336 3298678.616 2671855.536 3117501.681 3280219.492 6957279.225 3195419.591 3110085.471 3221395.635 3708694.165 6342929.069 6066886.512 197432658.6 202028407.9 91750074.83 113930086.8 171993981.9 167515944 4038198.792 4095141.834 2748737.971 4865763.117 3706754.392 2967412.343 5608206.387 2659869.797 2806955.462 4137525.938 2585219.126 2859316.512 2890096.375 3142887.365 4140846.718 6551069.098 3222655.461 3391699.353 3426723.879 3692635.943 5518952.501 5349773.495 3613974.317 3721391.842 5791127.715 3329080.631 3419869.151 6540917.326 8179524.242 3971566.377 2907868.822 5240981.556 3177597.843 2621920.246 5249045.003 5481875.71 3384772.503 5914613.249 4575758.854 4423430.694 5209805.939 4895033.451 196035550.3 186359842.1 125611535 100848915.2 140789164.5 138348742.3 1672112.88 1700279.725 740212.072 623892.5525 12040947.54 1647267.828 1475056.02 743613.5429 1019586.786 1960612.83 3781701.095 940027.3389 837692.3497 1426833.964 2259902.438 7858108.467 509691.5488 3144963.566 901711.7849 2944029.283 2840482.908 0 240140.4857 810685.7701 468020.3562 1317338.892 1001723.775 0 0 10984221.42 1023807.247 0 547161.3183 92888.31069 0 5525531.758 4441053.4 824406.2351 1154434.592 175477939.6 176265456.6 131701982.1 168534231.4 309.2781_291.5 C02064;C16526 Prostanoic acid;Icosenoic acid;Eicosenoic acid;11-Icosenoic acid;11-Eicosenoic acid;(11Z)-Icosenoic acid;(11Z)-Eicosenoic acid;(Z)-Icosa-11-enoic acid M-H;M-H Multiple NA;InChIKey=BITHHVVYSMSWAG-KTKRTIGZSA-N 309.2781 291.5 2;2 309.3772_290.6 1131129.642 961096.7534 934701.6358 911127.109 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 1184030.633 951724.1224 563843.2781 579371.714 1061584.975 1068943.382 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 261406.4392 535358.8002 442449.5961 841616.5681 834810.9059 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 979047.762 850769.3061 549383.817 511115.1842 793372.7715 777167.6013 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 0 0 0 0 0 0 0 0 0 0 0 915449.2346 1008311.857 680778.131 869172.9917 309.3772_290.6 - - - - - 309.3772 290.6 4 309.891_20.4 316083.6549 0 0 0 0 0 105900.0884 422277.0205 0 150419.3203 0 0 0 178173.7989 157266.3242 198158.2078 0 133323.1931 280594.4151 133243.3652 0 0 0 0 0 0 0 531845.5307 327320.9785 0 0 0 0 174051.6925 95136.46934 0 0 370509.671 178371.6144 201250.4455 0 0 547204.9607 0 0 0 0 0 0 194862.0448 0 0 694744.6285 491799.9378 260729.0378 209380.8678 201932.5242 102630.1171 123575.7673 147927.613 142316.6872 154412.9021 251727.6014 198907.1872 210624.825 202170.0796 180937.5379 454606.1302 216454.4843 0 686594.8835 0 404998.987 140474.5639 127351.2715 188858.9958 171795.2223 146391.0606 224871.8711 0 0 241923.3819 211117.6169 0 172948.7773 0 169761.8855 0 209782.1167 738005.2228 172299.1362 183486.4809 0 0 0 0 0 124877.3879 0 0 379706.2084 148322.5323 282180.3343 119908.5166 0 245832.2164 173357.2446 159197.8256 169841.0616 0 491351.0264 202766.7026 0 148354.4218 87943.48488 167054.9024 241374.558 209343.2942 232815.9126 224961.7794 0 173845.3989 318174.7243 222073.5739 62492.98291 434665.0258 265002.6989 141977.0168 0 193447.6158 0 127846.0531 0 0 0 614745.3999 183588.861 656931.0094 238129.1903 557405.665 0 0 0 0 0 0 0 0 272904.6515 175119.8423 172506.4852 670884.3132 101319.3779 106688.308 366535.4302 193765.2987 126818.902 238027.0011 165147.0822 0 0 0 247685.9765 271630.7708 200064.283 574349.1307 163852.8062 190118.6707 144663.2909 682284.8835 175652.6011 260964.2942 211199.9897 278423.5148 197935.5904 0 216553.899 189368.178 0 311562.0507 0 0 248012.1638 187665.9957 0 0 0 0 0 0 281953.4209 309.891_20.4 - - - - - 309.891 20.4 4 309.9177_26.8 2023052.958 1191749.508 1184928.059 1441584.31 1992355.803 2129192.238 2137007.414 3381546.978 2113903.4 2130302.918 2232913.13 1741812.712 5053888.304 1838759.896 2077602.073 3037871.714 2215624.715 1932703.42 1483366.288 1937498.264 3013188.954 2110396.056 2098241.473 2359921.171 1172180.625 1049946.462 2089938.78 1424558.093 1902290.945 1933555.438 1802129.179 2006871.939 1675357.572 1883451.064 3008510.811 1899734.385 1761529.619 2329807.268 2266844.063 2229183.246 2579151.522 882517.1965 1776452.945 2076620.471 1855083.634 2078290.659 1652388.699 1364483.869 1218759.72 827746.1867 872500.4161 1122489.389 2465911.113 3206283.718 2614514.251 2019031.474 2173461.119 2855229.514 2304603.293 2308369.361 2705684.279 3237174.633 3158264.037 2420742.65 2404248.712 3028274.989 1671964.803 1905030.821 1836126.161 2343009.53 2116423.398 2050579.827 3165971.837 2211058.602 2434898.45 1426379.625 1828740.703 2345274.62 2067255.808 2377058.933 1586589.395 1728409.438 1845556.404 2224217.808 1862376.742 959799.441 1889539.273 2539859.033 2609555.634 1664262.801 2200359.862 1416868.217 1778282.006 1569408.45 951774.5167 900372.5633 0 1270147.172 1268652.696 1467185.29 2463406.963 2416493.095 1868410.62 2192676.043 1809664.177 2020512.354 3703892.066 2110522.439 3538027.966 1854578.476 1399229.367 1687579.035 1930391.2 1579230.652 1881491.846 2178744.672 1974004.994 2135609.085 1803898.81 2016018.684 2721467.327 2595156.746 2089572.249 1826520.163 2507175.678 1617104.045 2200322.549 2311512.965 1563624.918 3920885.871 2103696.951 1699008.943 2114418.831 2767608.191 1699334.149 1953049.362 1889720.265 2028859.526 1824685.437 1963968.095 1931753.801 2059160.353 1505009.07 1122327.532 900344.5655 1329831.616 1126734.672 1365475.128 2813182.376 2649604.914 1733170.438 2472072.262 3641324.834 2310390.186 1968685.897 2108151.865 1977798.429 1947959.1 2334288.5 2223072.969 2330608.376 1771237.86 1813899.353 4075138.469 1934933.346 1905056.027 2416446.977 2356749.139 2657127.078 1939025.816 1684922.738 2988609.781 2187259.43 1714293.661 1654713.478 1457536.527 2237179.746 2521911.068 1247624.27 1591261.75 2000321.768 1807466.327 2208167.32 2578861.537 1709365.067 2358944.563 2202481.899 1129330.086 1096664.09 608331.6417 1711400.975 309.9177_26.8 - - - - - 309.9177 26.8 4 309.9307_24.3 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 1213232.632 2531260.508 1471398.299 493130.2801 1844653.216 0 0 2171330.558 1608466.084 0 0 0 0 0 0 1178554.587 0 0 0 0 0 0 0 0 0 0 486915.1754 0 0 1129228.839 0 2031292.152 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2136983.025 0 0 0 1665282.655 1755309.683 0 0 1445274.572 0 0 1681692.344 0 2745460.6 0 0 0 0 1556265.856 0 0 0 0 0 1649584.889 1475392.647 0 0 0 1737891.692 2133325.298 1845937.172 1964135.015 0 0 0 0 727721.1276 307030.7654 0 0 2408215.372 0 1359822.137 0 1851026.665 0 0 1745965.909 0 1750411.284 0 1399309.015 0 1662167.414 0 1582366.997 1520635.061 2008146.675 1833163.649 2114321.492 2457021.275 1207014.568 0 0 1940452.109 0 0 0 0 2282171.184 0 0 0 1358633.875 0 0 1858371.734 1821160.008 1730022.505 600554.6856 0 331728.431 1486845.78 309.9307_24.3 C18941 Halacrinate M-H Unique NA 309.9307 24.3 3 309.9395_32.8 0 0 577306.1442 0 2174721.692 3087290.792 873680.6395 0 0 1541208.063 1386909.772 850026.2986 0 1628089.037 0 1684600.017 1122097.857 1688924.953 1224826.403 1102660.232 1492474.93 2661888.171 2019566.319 1474876.077 6285990.806 6335549.206 0 1310663.984 1333610.678 1176766.208 1194184.052 1629802.718 1527422.452 1157889.928 828025.2621 1137483.145 1650863.399 2034921.479 1600777.88 1084929.298 2411660.14 3063322.156 1959865.145 1796751.88 4585503.976 4904779.371 1042117.402 952350.4061 1737480.452 0 2171250.035 4373955.027 1924652.792 1981595.261 922760.0669 0 0 0 0 0 1664334.334 3198370.369 1801787.306 1039429.541 1701937.16 1299347.625 1638131.318 1966630.801 0 1736258.707 1079953.694 1621393.044 2623317.892 2106756.196 1071917.706 1477062.657 1345097.915 951130.0378 853931.6788 983275.9064 1942096.933 1795261.762 1316500.74 1346557.728 1331022.277 0 1398639.119 1431797.411 1947350.3 2751386.114 1299229.768 1089252.499 5482412.141 5701885.211 1622812.861 770356.888 0 2120328.49 946079.1872 311683.9173 1116043.96 1324547.782 1361495.891 0 0 1710126.644 1164296.367 1878009.688 2249015.62 0 2484486.488 2083376.249 2708094.516 1106635.9 1390141.045 1081767.934 1439367.183 2088617.96 692940.2687 1422786.474 1395894.202 1500894.486 1289418.655 936321.2112 2594113.754 1784047.65 1626333.226 1769286.336 1787630.67 2160085.013 2308444.255 1494957.076 629083.7762 853195.4014 2134677.507 1529723.893 1688692.559 2294310.063 2856837.963 2929711.701 6253090.361 6961491.328 1625228.947 2174176.241 0 0 724256.6532 0 607407.7311 624353.8848 1359396.801 995156.8652 0 514758.815 1002148.166 1518738.149 981079.6268 1718752.474 639244.5534 686236.8047 1603235.088 3401058.503 2998116.38 2167593.192 954646.2783 2121078.173 1410962.526 1291042.159 1041424.799 4076279.14 3094906.462 1644252.734 1169522.182 1619820.74 3355072.637 3249636.776 3482904.522 1562019.332 3292675.477 3817563.441 864517.9276 3160675.729 2737204.162 1684555.637 2259886.394 4925943.16 5076233.302 582465.7325 567894.6916 0 0 309.9395_32.8 C03822 26-Dichlorophenolindophenol sodium salt;26-Dichloroindophenol sodium salt M+Na-2H Unique NA 309.9395 32.8 4 310.0025_36.7 2503626.649 939440.6553 1177649.688 1034440.915 0 0 0 0 882432.222 0 0 4519489.867 231401.8914 0 0 0 0 0 0 0 0 11627150.05 0 0 0 0 0 0 0 0 0 0 3749598.77 0 0 0 0 0 0 0 0 678582.0903 0 0 0 0 1227287.774 1024084.517 1366211.032 1278581.038 1335737.102 1099760.083 0 0 0 0 5951415.325 0 637769.7384 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 564777.897 0 0 0 0 1255062.925 0 0 0 0 0 0 0 0 0 0 0 0 0 1196402.202 1281417.929 1496453.079 1120977.318 1473450.922 1166485.626 0 0 0 581766.8059 1104406.694 778869.3037 0 0 0 465918.3589 14608223.99 0 0 0 354577.8757 0 0 1988349.491 462627.5584 0 0 0 0 0 0 0 0 769564.5652 0 0 0 0 0 0 0 0 768752.2571 0 0 0 0 0 1236939.933 1173305.954 1102209.075 2029568.516 2003182.448 1940255.24 0 0 0 0 2237829.706 0 0 0 0 0 0 2757736.435 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127437.9734 0 0 825931.4192 0 0 0 0 0 0 0 0 0 2176722.14 2232957.272 1893931.093 6146529.039 310.0025_36.7 C11100 Flurochloridone;Raiser M-H Unique NA 310.0025 36.7 3 310.1008_20.4 0 0 0 0 1282586.151 1276482.326 192062.9354 188932.3017 649613.0895 463707.5554 502698.3518 1055653.661 997434.654 353733.2358 315456.7497 384199.6186 422988.7639 86800.14266 370394.7893 35882.97475 555746.5585 349650.3175 457485.3255 624482.4472 1146007.326 1161781.873 463784.855 0 332664.3124 967708.4342 555795.1615 530233.0375 733584.2379 342012.6518 279601.1112 1140415.385 1317487.824 710609.4529 154355.8552 654384.7239 395933.9045 803017.6326 318389.998 283229.2803 1185654.781 1183380.777 0 0 0 0 0 0 329896.0884 291497.4502 502695.9516 164993.4146 0 270161.8054 434146.4921 826605.7591 322921.0539 548529.1389 1322641.267 485825.7252 0 252985.2359 157188.4406 646193.6887 713992.9205 838492.7017 219685.0207 1241731.283 266041.8044 257524.114 1477649.27 343250.1431 456759.6081 243554.2473 0 883169.2877 448012.1604 444335.0023 719370.074 0 144547.6233 1441755.038 738257.5797 516137.0119 344120.1989 903639.0446 310581.3697 829785.8913 946052.4435 1043161.616 0 0 0 0 0 0 316360.1715 306550.0143 574188.6543 451527.6856 866945.6566 224594.1643 541755.6057 272831.3448 329211.7228 2320111.253 946455.411 240972.7887 988683.4005 432585.5828 483851.4253 0 443905.2577 613001.9849 400541.9469 436548.3385 277883.773 248261.0793 0 503781.6551 1047680.359 585154.3177 404340.4288 473320.513 1119522.036 896247.5661 732242.7052 501229.356 1151423.136 345576.373 945518.5225 375877.2783 421030.2107 415089.9588 229152.8395 419546.4675 754013.4845 750759.373 0 0 0 0 0 0 152895.9938 137486.3229 444833.9328 69980.65248 196809.3921 247541.7563 663122.1461 393335.4858 521231.8473 460303.2011 376703.4766 894376.9326 819376.5963 884513.7644 966630.6588 747203.3858 322837.7114 1092233.903 203406.7426 79998.53707 106694.2142 818511.053 606000.2329 334533.0056 122056.9177 851388.2804 865967.5349 1512970.452 718291.1599 357051.3409 996086.3654 825862.8431 0 941510.5626 434166.3973 409292.1896 1264235.874 805104.0117 1130783.143 0 0 0 0 310.1008_20.4 C00270 N-Acetylneuraminate;N-Acetylneuraminic acid;5-Acetamido-35-dideoxy-D-glycero-D-galacto-2-nonulosonic acid;Neu5Ac M_[+1] Unique NA 310.1008 20.4 1 310.1729_61.1 1997195.912 1239723.694 1223300.928 2233034.834 792826.9565 1374388.214 1391418.068 951920.5613 809501.0709 1105855.447 1492158.691 1369502.127 1441264.737 1810732.72 1219655.028 791256.0304 3471277.688 816232.405 995236.232 1465092.14 1414557.979 1404152.704 1050079.46 1447539.996 785544.278 787300.6748 1005613.128 1128365.299 863609.849 1053961.168 1292954.105 1391623.47 1126176.137 1429085.499 1084582.066 1637826.113 1068348.487 1383699.584 775454.2023 919637.5218 1263111.237 797321.4945 788820.2502 1153302.147 1194243.861 845934.0581 3048198.218 1420353.514 2242681.841 1833943.415 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 825891.4997 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1672162.221 0 0 1689535.39 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1379900.84 0 0 0 310.1729_61.1 C11606 NAc-FnorLRF-amide;N-Acetyl-phenylalanyl-norleucyl-arginyl-phenylalanyl-amide M-2H Unique NA 310.1729 61.1 4 310.1756_163.6 0 285609.1183 208260.8879 231068.5316 278180.3726 268174.0619 570159.5194 393042.3091 291059.1934 88554.04608 366415.9295 300726.358 1304094.059 335506.1591 224932.2517 271927.0423 241136.5051 337448.5414 404598.6511 315676.3438 242998.3982 191752.9582 364660.7188 1465873.571 282735.5167 282066.5012 347324.7051 228570.0916 264537.8591 373828.8502 170650.8675 1781178.766 620695.8357 157739.0325 847912.5377 356227.9042 663768.7549 573516.602 248443.0164 220807.3838 125391.37 273533.0069 237655.551 117819.6536 521294.3776 581667.2951 287340.8643 188450.8539 0 239718.1061 473902.2845 514911.8346 598770.1435 599197.0197 278543.6928 370831.4499 262215.8737 120581.6985 137556.417 274614.2629 209547.0266 208669.2577 446963.378 1587438.936 149701.4695 239102.9706 1114752.622 1421425.174 250947.0406 139327.0621 181048.2016 113183.4158 602770.0738 570234.1314 400720.915 618171.3159 133869.865 541481.9697 143859.2317 439379.1601 522379.843 1228745.599 343715.1302 432556.5016 170051.686 171472.5406 145572.1594 127835.4941 253344.4421 90173.5517 145106.9341 787629.9139 481226.5805 483633.2788 455297.9218 456561.8935 253749.6259 741998.3574 835728.6513 832947.3199 205582.6272 288211.2878 776126.744 142382.3634 124954.8883 127846.0658 157787.3783 152528.0486 134730.4712 1082727.967 107306.2851 199591.3493 260987.4092 217177.4909 121579.8137 804301.9039 205391.653 194646.122 171655.2661 455133.5309 239212.0397 167946.3456 170911.4718 179810.4399 94541.16581 116835.6119 729384.7251 520302.4087 609712.0902 294013.0273 175701.6223 582765.3397 465397.3186 194887.3526 287155.9039 628923.6667 1466509.342 862755.0941 302444.6112 305495.8912 175009.5202 123440.7355 718281.6559 860854.6851 702250.5901 380053.1094 340919.5503 332638.2654 358812.121 353092.2326 320892.2657 283331.7083 235824.8933 471108.9982 295557.7259 241349.7826 327129.6368 422426.8547 382970.6818 348567.0554 274452.8076 231033.4298 757876.9121 980551.6354 485538.155 369027.2667 424992.9343 335055.006 333444.019 195529.7948 179349.0279 185572.4798 161796.8926 2313608.254 252421.6758 316883.2704 206678.1787 545291.6713 441191.3929 213872.984 0 230540.1431 263406.9316 666716.6943 880679.8076 247920.6947 255234.6589 263231.5755 279668.7422 303253.363 0 310.1756_163.6 - - - - - 310.1756 163.6 4 310.2063_235.4 0 0 0 0 0 601718.826 0 521573.261 179989.3722 0 289045.835 0 213306.1656 0 202171.0628 248967.3652 0 104497.6688 205384.9014 126754.6385 0 0 237370.6609 212825.7443 210723.0997 208412.6103 0 359266.9672 327405.2941 0 0 136528.7199 125068.7175 181993.9885 240975.3718 217614.4465 296779.5219 178450.2869 162101.4858 136944.2026 194927.3105 199690.575 155685.3901 142952.054 333137.26 333191.8581 0 0 0 0 0 0 0 888237.766 212659.7403 442927.338 348513.0434 143522.3086 174094.4541 183146.171 180589.7108 185872.1391 236793.6968 220305.9549 176741.3185 162767.0949 532223.4857 369356.1471 118757.5005 165008.5532 211917.0136 167660.5028 283871.665 265336.5514 176312.1813 194640.2129 218990.2919 198189.9889 155451.703 145128.3951 157306.1184 256319.0186 155074.5481 183535.7565 178757.3314 127003.2078 185827.7845 232804.0481 168320.4532 171885.2024 176049.7267 234379.0581 218371.8709 242417.6833 0 0 0 0 0 0 0 0 716799.7627 153268.5897 0 0 134974.1622 229404.5712 276993.9874 158479.1747 154839.5953 121918.699 270979.6705 296074.332 247446.486 272082.5232 243112.9629 195323.6495 164283.6513 280792.2416 348422.9591 167263.4662 178937.8779 300503.9714 160202.6408 135773.1296 204448.9056 380280.568 164977.8021 163391.8818 110590.4305 193680.1422 536407.1294 130775.4921 392878.857 191442.122 252050.1292 257269.0002 180023.3302 191023.6843 253940.5562 183258.9721 0 0 0 0 0 0 0 0 0 0 0 200995.4495 97027.28149 233764.3652 0 0 167190.8466 116724.7863 0 153396.4713 145663.8196 411749.6041 140311.3761 151189.1177 357557.9504 189083.7492 124455.4213 217796.487 0 393210.6574 158780.0286 161608.3624 0 0 0 369753.4204 139507.8902 0 0 282633.8249 525087.5011 227938.0119 270817.1946 302936.4649 0 0 0 0 0 310.2063_235.4 - - - - - 310.2063 235.4 4 310.2371_164.2 427374.3524 969094.0833 542458.2732 585870.2787 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 440382.6707 533595.4461 1197072.502 566100.2243 406094.8272 427667.5839 0 0 0 0 0 0 2056687.232 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 141542.0247 0 0 0 0 0 0 0 0 0 0 0 0 0 413380.6723 428926.4494 612695.9029 695279.0953 391561.6471 403184.5736 0 0 0 0 0 0 1884314.825 0 0 0 0 0 0 113123.4571 0 0 576824.2756 0 0 256346.8961 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 362051.4072 327075.4674 729193.8144 869735.6125 241361.0723 427846.9358 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1701034.991 0 0 0 0 0 353971.411 182754.0963 935789.2066 320679.8127 310.2371_164.2 - - - - - 310.2371 164.2 4 310.2815_291.9 36336687.66 32571462.28 31335802.99 31206392.11 528793.7237 599150.8722 407114.4311 281289.2886 922099.7503 264562.317 417792.4068 337496.9166 626721.6737 267491.2272 313170.0218 255201.5533 349788.6162 409936.2324 291614.2858 418963.0086 468674.4673 359970.0419 345174.3229 1494929.464 661398.6338 714612.7824 362983.0187 413027.1987 289952.1983 380618.7704 301527.5594 482752.0754 479026.0518 400811.9693 494038.5209 346737.4043 1037288.951 389226.7329 402467.7266 386722.9667 521848.3551 507525.8904 327155.4605 462557.6103 869928.8376 956451.5854 38894118.79 34575102.75 27102203.42 19614816.7 38776731.7 39145117.69 1200228.755 1207499.938 1318988.879 867855.8805 1042733.23 874071.7463 890500.6378 853371.9119 958209.6642 1015697.323 1689174.179 1195312.791 776227.6015 851632.5161 3091116.235 2549823.604 1088534.287 789712.7541 716991.0672 683414.6981 1392799.632 1320447.666 836260.8375 857119.178 1032553.574 1162758.748 792956.4411 856875.7309 779797.7807 906156.338 846452.6278 750237.1521 625442.0413 876385.2528 976563.3809 1233551.059 1187280.172 1167904.508 1262380.209 812442.4525 1286699.898 1314023.239 42461534.3 43748877.59 19700902.96 24183737.53 36491020.41 36327214.31 474307.0352 456699.641 213251.7743 673472.8545 1501489.35 590980.8322 583932.9818 929441.0527 701591.3268 792774.8826 1476848.876 2064805.495 555529.7152 1685084.723 619349.0188 974444.0865 1237371.974 2530311.193 610882.2743 589767.3409 784344.1413 748582.8432 953699.8011 762555.764 829256.244 488884.6247 1705559.908 848274.6854 1171004.292 1006540.447 1369187.41 510230.8092 2122317.782 780168.6973 746608.208 821593.5703 2447489.604 902346.3628 676336.4909 424125.0845 692007.0995 584430.1024 42037164.05 39496023.24 26885812.49 20239245.23 28682139.3 27869203.13 0 0 0 0 1900764.947 0 0 0 0 0 163093.7953 0 0 0 0 747311.9763 0 91058.95018 0 0 0 0 2091133.827 0 3800628.924 0 0 0 0 1563478.643 0 0 3104180.716 439443.6682 0 342168.8443 110693.0048 0 0 36461213.72 36469595.53 26469818.57 34731452.08 310.2815_291.9 C02064;C16526 Prostanoic acid;Icosenoic acid;Eicosenoic acid;11-Icosenoic acid;11-Eicosenoic acid;(11Z)-Icosenoic acid;(11Z)-Eicosenoic acid;(Z)-Icosa-11-enoic acid M_[-0];M_[-0] Multiple NA;InChIKey=BITHHVVYSMSWAG-KTKRTIGZSA-N 310.2815 291.9 2;2 310.7761_28.1 0 5428467.716 4539746.951 4309956.35 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 3566201.671 3891928.092 6987606.382 6510616.325 4587093.459 4304190.554 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 0 0 0 0 0 0 4041199.639 4066199.051 6549034.714 6483788.473 4190568.463 4194223.327 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 3357735.885 3937629.366 5961468.781 5991979.97 4280332.943 4599141.24 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 3951542.324 4186818.444 6508141.746 0 310.7761_28.1 - - - - - 310.7761 28.1 4 310.7848_34.3 2599955.278 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 0 0 0 0 0 0 0 0 0 0 2563022.693 0 0 0 0 0 40587.77786 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 799196.3621 0 0 0 601949.7974 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191368.6722 0 0 0 162313.9517 0 0 0 0 0 173120.1814 0 0 134697.6514 0 0 0 0 0 0 2976369.609 310.7848_34.3 - - - - - 310.7848 34.3 4 310.7885_38.8 5212730.305 1823077.203 2780962.78 3144001.061 6488813.169 6276386.274 4025252.438 4427858.55 5926348.588 6117373.051 6031490.451 4537688.02 4097055.081 4867735.883 4309494.894 5006290.259 3514908.879 3734678.022 5515109.687 4097920.627 4399680.707 6896256.111 2761243.721 4796255.151 6347830.096 6466990.487 4101782.498 4018912.832 5121438.501 4506192.205 3857969.201 5178296.167 4550675.433 5700330.27 5207936.185 4479482.601 3544563.134 4627014.878 3243069.599 4418956.843 4441171.565 5231399.266 6082310.648 5629131.374 5921913.29 5863166.871 0 593673.2011 2201207.31 2677787.788 1742642.378 1880550.88 3309971.854 3532399.072 5697680.038 3816761.811 4550466.139 4652837.311 4527758.951 4004214.517 4312503.484 4688512.185 7990280.377 6018819.843 5891756.88 4237806.136 4665690.346 5104803.792 3834544.12 5360022.386 4585785.704 5484705.51 3270546.453 3396312.354 5631516.705 7270554.352 5217603.472 3834055.845 4588294.48 4747964.571 4765716.111 4959049.367 4939180.624 5852946.127 5341218.104 4231301.047 4205765.305 5140251.928 4580417.605 5392148.198 4262700.856 5015614.224 5857103.244 5930440.527 1464358.906 1430145.561 2787021.922 2748024.52 2347069.378 1729201.016 3350021.581 3429906.229 5869330.411 5640269.165 4948351.297 5358007.33 4314583.239 5484560.332 5409212.826 4705505.771 5830604.451 3184718.839 7113763.412 4121636.692 3576636.966 4158285.568 4472193.817 5404603.987 4513396.517 5362247.036 2831789.325 2941865.505 4182020.822 4738991.817 4607586.135 6779058.421 4510240.075 6620772.401 6929031.849 5063667.392 5400761.454 4086400.104 4764738.136 3605904.956 6419692.149 4683174.997 4488436.735 3976117.351 6065798.274 4693737.881 4972304.481 4966493.83 1948743.954 1789737.059 2762796.586 3060147.832 2258420.971 2266530.006 3004798.714 3332078.338 6270429.886 3513699.318 4355758.565 3802115.399 5034578.447 5457283.825 4901544.8 4179788.011 3921487.265 4756212.025 6981533.106 7001296.015 6545022.468 5820471.472 6904267.667 5598732.921 3908279.432 3159203.946 3220316.165 4847761.395 4044419.779 4195874.355 2480212.213 4973793.313 4977204.401 5684865.729 4816935.957 3315997.669 5731449.21 3873040.98 4813554.051 3415942.222 5097461.465 5951193.232 5337388.298 5099108.239 5164520.796 2630116.884 2739480.433 3414525.259 6171446.323 310.7885_38.8 - - - - - 310.7885 38.8 4 310.8367_45 1445598.894 3861193.834 1963187.284 1977504.661 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 1824924.07 1805039.662 3856736.306 2522410.813 2374224.279 2215640.22 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 2329774.7 2458494.916 2753157.255 3233023.814 2142513.236 2214690.151 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 0 0 0 0 0 0 0 0 0 0 0 0 0 2111792.349 2072223.093 3277938.574 2685637.277 1780508.545 1911489.815 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 1822900.456 1828031.263 2766043.378 1670168.445 310.8367_45 - - - - - 310.8367 45 4 310.854_17.9 141267.0272 62118.79443 0 0 0 0 0 50097.1749 35450.69709 72294.65407 57014.28943 48167.43411 85816.35976 215358.5955 62401.28747 49827.292 87666.27969 116386.9691 91692.94308 104603.9022 204464.4781 96138.73098 89075.49488 102419.8787 72890.32049 66946.39645 120350.7119 104043.8562 69855.56779 0 73582.44795 75196.02533 113450.7575 81784.49632 78599.462 67420.90156 86645.24869 107695.5955 89312.87744 78270.29846 87609.85909 125186.764 74174.47433 65024.19574 62711.47082 58551.686 54607.3135 0 60283.04465 80877.1198 0 671934.5943 71089.75437 116719.8003 83515.64337 77316.16502 145394.2813 67146.2768 164541.8827 56423.43484 110562.8245 79207.73814 193047.6161 254911.1046 131362.9749 100536.0141 69623.20658 57053.39813 65934.74421 75167.0518 57954.78847 85067.61704 108219.2937 95432.3436 51725.01129 120510.942 44831.18464 70908.38218 50821.93767 106438.3955 60517.56496 48393.82268 58767.3864 33597.89147 63938.38762 101819.9272 73843.58185 107712.6299 117749.5399 36909.72249 42227.58889 40696.65608 107595.6427 155096.2208 0 65731.91034 124757.8288 86527.28281 65375.53771 664932.7403 49791.09675 80875.6464 84704.66166 76153.86268 51883.74602 108731.6706 98285.4555 89179.76658 56418.18571 67182.50108 101686.766 87907.0908 67703.05377 99607.02752 100445.6805 74602.09374 73161.57749 70454.97821 58150.43123 89764.3239 74530.12287 106566.2264 64726.15167 101929.599 62473.62817 95870.58548 85098.85327 85919.37616 102293.5738 120270.3596 107061.7815 158785.4898 70085.23472 307884.6904 91207.31243 97566.84556 101022.8209 80869.32834 113494.659 56662.11753 84069.55991 70734.62077 231699.9503 0 66498.22839 43183.27713 0 0 173597.0794 141497.4562 150233.0898 53689.01837 157156.7344 94545.39465 69506.15653 26853.1836 196976.8191 119394.1985 126865.1626 93262.46928 123496.4097 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405419.1349 2421390.399 0 0 945437.8274 1679642.332 901264.4342 910428.3753 1942355.927 0 0 0 0 529937.0403 755392.083 713177.9907 1827806.32 2179781.518 0 0 1080856.315 1077923.521 516348.2922 0 738665.4992 706057.3103 632536.8515 156198.623 0 0 836643.3758 2207909.792 658400.6015 0 895437.5886 2654914.467 0 0 1222967.158 701405.9496 0 643224.9759 0 0 1147835.33 0 581244.7784 1321091.538 0 1213055.962 1783359.639 1029663.102 1311074.506 0 0 0 843017.0467 0 0 0 3091380.754 0 738049.878 845665.5113 801771.9535 2090542.228 0 0 1013524.583 954065.4418 1422364.101 0 777053.2958 0 1014420.74 0 1992036.617 297199.6594 2164654.474 454122.2921 1077879.081 551260.0502 1627613.78 1614324.154 760656.9904 572298.1917 513806.1217 978715.2278 1217899.924 0 0 1519162.099 976663.1571 0 0 1013525.102 1471071.43 1906278.76 720404.1932 0 0 841090.8923 0 754444.1513 0 972646.2934 598574.049 980066.997 910705.4457 1667048.866 1292031.111 0 2487581.581 310.9672_37.3 - - - - - 310.9672 37.3 4 310.9875_26.4 0 0 0 0 1940304.05 0 0 2366150.98 2621557.44 1189923.261 3081894.188 2611984.365 3172253.347 0 1736303.741 2724144.979 3923590.821 1410013.18 2545904.826 3624281.918 2806887.605 1670423.595 2242116.71 1456373.316 0 1703004.271 2017749.639 2470232.185 3452464.614 3213175.582 3347884.037 2733165.718 1790384.112 2561202.429 2896094.471 2437081.37 3556845.352 1317889.751 3173838.697 2705120.78 0 2491297.043 1297208.545 3252422.339 0 0 0 0 0 0 0 0 0 0 2692546.633 0 1145507.762 2228588.621 4997242.754 2825219.723 4142086.701 0 2439441.11 0 2458774.297 1506336.699 2178835.291 2415731.658 2142214.576 2334242.085 1888537.524 0 0 0 2276262.993 2434303.352 2080971.709 1891162.082 1354912.732 2261830.928 4992363.467 2506447.578 1360901.778 1849537.621 2680381.578 2366598.167 3483351.754 0 0 1356629.23 2575264.98 4237240.842 0 0 0 0 0 0 0 0 0 0 841689.7627 2419629.99 4550462.274 0 1260384.24 0 5495716.748 2006278.581 2102419.005 3603943.516 1356805.115 2579772.158 2105027.519 2780740.853 2611167.805 2379401.759 2014465.807 2150710.354 0 0 2281845.542 2251854.728 2324298.682 1548521.194 1559273.898 2819865.011 3672237.123 2018421.451 2601786.569 2301762.698 4285402.221 2283018.6 4623707.286 1555188.505 2142311.34 2592470.449 0 1072358.344 0 0 0 0 0 0 0 0 0 0 2085428.761 3741844.853 2083943.476 3646098.749 2375585.202 1674412.034 3123205.515 3875472.842 2220685.489 1734984.954 3882172.698 2408564.969 2083429.885 1749131.368 1304514.371 2479776.119 1815584.529 0 0 2488912.824 2266023.913 2204452.232 2792401.648 2583555.283 2071677.521 1381201.792 2969231.821 2805572.983 3680951.7 0 4281289.04 4014584.884 2164888.828 1069389.617 2978526.19 0 0 0 0 0 2138786.881 310.9875_26.4 C02357;C02370;C07017;C07643;C07645;C16553;C16556 2-Chlorobenzoate;2-Chlorobenzoic acid;o-Chlorobenzoic acid;4-Chlorobenzoate;4-Chlorobenzoic acid;Furosemide;4-Hydroxycyclophosphamide;Aldophosphamide;4-Hydroxyifosfamide;Aldoifosfamide 2M-H;2M-H;M-H2O-H;M+Cl;M+Cl;M+Cl;M+Cl Multiple NA;NA;InChIKey=ZZUFCTLCJUWOSV-UHFFFAOYSA-N;InChIKey=RANONBLIHMVXAJ-UHFFFAOYSA-N;InChIKey=QMGUSPDJTPDFSF-UHFFFAOYNA-N;InChIKey=JHUJMHKRHQPBRG-UHFFFAOYSA-N;InChIKey=IPTJZZUYNOWWHM-UHFFFAOYSA-N 310.9875 26.4 4;4;4;4;4;4;4 311.0165_38.4 0 1098865.432 2739931.247 3600700.791 0 0 328421.4765 0 1685782.093 1009178.532 0 0 0 0 0 620621.0542 0 0 0 0 0 1007521.177 390223.8026 0 0 0 809748.7092 1435537.287 0 0 1618843.986 0 519674.5311 0 631289.9196 800539.9913 1142914.42 889276.6549 980916.8668 0 2686438.509 0 0 0 0 0 1427720.286 1322972.24 1845513.343 0 187246.9712 283659.2334 0 0 0 0 0 1392844.66 0 0 600216.6333 1091423.631 2932995.455 1903986.49 0 1696101.558 0 2404653.492 803674.2811 0 680655.102 0 0 0 382930.3756 1322890.116 1699930.683 0 0 1863859.822 0 0 0 1588463.472 0 0 2248487.68 1298578.491 1227485.854 1595660.481 0 0 0 0 0 1862954.851 40221.61468 781103.2206 313218.7851 830733.9425 0 0 1263145.92 0 3664440.016 1992633.158 2080188.102 1123786.228 0 909287.0317 0 0 1382856.524 0 939360.3234 948240.0103 0 419381.0411 1790724.302 0 0 0 1974991.612 403072.6842 0 973304.4401 900467.7052 892347.5864 3478589.921 0 1102861.812 849124.0102 2987078.133 1100208.058 0 1624439.133 0 1048698.142 761290.2779 1355375.31 0 0 484160.5161 0 561540.9827 209991.5183 487058.6123 597119.9865 0 0 0 0 910629.3814 0 0 2175649.536 0 2851320.151 0 1461539.644 0 1002641.017 0 889459.2013 1232140.48 0 799971.5146 0 0 1085305.656 0 1904754.867 1023484.294 0 0 0 0 2042652.916 2396330.037 0 1194874.022 871706.117 947840.6483 1265963.839 2488757.731 0 0 480074.236 337471.6436 421883.3057 0 311.0165_38.4 C05695 gamma-Glutamyl-Se-methylselenocysteine;5-L-Glutamyl-Se-methylselenocysteine M-H Unique InChIKey=IEFQLTYCECVOLL-UHFFFAOYSA-N 311.0165 38.4 2 311.0711_28.3 438829.9201 0 0 0 0 240366.0151 0 0 16231567.96 0 0 0 0 0 0 0 0 0 0 0 1218363.528 0 0 39848.13908 1706234.897 1058330.574 49511.1429 820046.3284 0 363350.7473 0 0 0 0 0 0 0 1313946.528 0 0 0 0 0 0 1096347.289 770873.9731 0 0 0 0 0 0 435847.1018 1258003.025 0 0 0 0 0 0 0 0 0 0 1365036.046 0 0 0 0 0 0 0 0 0 0 0 0 0 1249171.531 12877898.9 0 0 0 4444104.258 0 0 0 0 0 0 0 0 223658.1863 0 0 0 0 0 0 0 0 265130.7339 163071.3639 160461.7425 210249.8781 217728.5758 264618.4977 0 0 15057928.38 306361.2344 0 0 0 507931.4454 1493513.056 0 0 0 0 0 0 1551291.282 166752.452 0 2998159.059 161033.6252 0 335073.2156 263006.1162 0 0 343791.7154 0 212260.3844 0 0 0 0 0 328090.969 210929.8474 0 0 0 0 0 0 648413.5935 628032.2122 0 0 592177.1252 0 0 0 0 0 0 0 0 467501.7434 0 256850.1631 0 0 0 0 0 657409.6905 0 300866.9112 0 0 459490.3226 663318.7939 0 411802.3712 626315.7035 0 6043890.405 2970923.146 0 501451.8669 828832.3204 0 0 0 0 0 476765.3414 311.0711_28.3 C17396;C17398;C18518 Epithienamycin B;Epithienamycin D;Diclocymet M-H;M-H;M-H Multiple NA;NA;NA 311.0711 28.3 3;3;3 311.0976_238 0 0 2174735.893 993562.2046 710010.436 480463.712 1973497.045 426043.411 889512.3308 1047021.824 619315.8419 1904609.072 479759.3953 519258.267 907257.9017 557123.0019 1648380.817 622248.6103 538517.1257 1379451.028 593829.0518 641412.1341 975640.478 2547975.587 2211687.155 2419876.126 715120.322 1157288.17 462708.8214 1158088.433 1369688.986 1074057.499 809384.4724 1540008.639 1309022.114 785676.6548 1262967.75 692287.0182 744460.8394 1068609.358 872020.6804 1557817.308 921953.5219 1135261.546 631882.9286 717414.1637 4387163.59 4416869.864 9202384.88 0 0 0 297738.0283 520036.5317 242247.8205 390454.9826 278486.7496 197182.6137 347108.3764 1446465.932 143528.7238 571916.3823 391134.647 2536509.061 262070.766 430106.2735 1560941.507 833474.5056 969581.2651 1567080.806 1305953.233 1280605.854 2905303.686 3957832.795 829480.0372 2480105.194 1118896.842 741011.7055 1185863.227 764941.7968 1440465.949 1557015.437 470718.0224 2261405.528 464119.7337 1883196.759 609640.6374 1922267.743 1875991.164 1830208.854 1398879.343 952193.3038 697021.074 834544.4011 4585894.915 5533559.508 7669298.383 0 0 0 0 0 534978.1798 1684579.755 2163035.573 2057179.981 1518799.124 3998607.862 1095432.936 2837221.192 354345.3364 0 688849.1186 0 0 2191375.535 812624.5959 0 94282.83546 214270.8625 452476.9551 1200422.459 1986598.461 3227039.882 2368286.009 462231.7672 1306996.716 2196273.8 3047372.674 1357790.49 1364134.984 2190223.559 3258363.525 3059004.246 3440033.203 696225.4409 1558192.167 840399.973 2725249.722 2075995.415 0 0 1660962.285 2510244.474 6295490.372 0 0 0 617698.8395 757990.3225 631932.7172 1095157.493 1069059.755 725805.2693 571280.948 874538.7548 717008.5827 610827.841 1415142.101 847553.917 574292.2554 684554.0735 798289.9774 900932.4525 844480.7672 1383943.927 710482.6542 2147964.508 2394242.371 829381.616 788983.2212 1124372.294 819231.1533 1799131.217 1265563.869 3528205.537 987339.228 574183.6415 5569376.704 1265440.964 650113.0732 1018386.174 1028509.613 1168309.215 765115.4464 727113.833 583481.5631 2180742.26 2347308.693 5278143.08 8425239.046 311.0976_238 C01625;C07285;C08245;C11535 Vicianose;O-alpha-L-Arabinopyranosyl-(1-6)-D-glucopyranose;Arabino-galactose;6-O-beta-D-Xylopyranosyl-D-glucose;Primeverose;6-O-(beta-D-Xylopyranosyl)-beta-D-glucopyranose;beta-Primeverose M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA 311.0976 238 3;3;3;3 311.1046_19.7 0 0 0 0 94070.50443 1700162.294 0 0 0 36683.22554 0 100409.3238 54094.10889 0 77797.73368 0 239715.15 0 415541.4114 0 43815.45254 0 229235.6503 35983.26343 72788.95958 83793.37229 0 154020.0902 284584.8318 80937.01099 41269.91194 33807.75305 103137.0656 0 0 77353.48637 84237.73684 0 0 39961.79179 0 50155.56161 264800.0568 0 312274.137 1276955.587 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60860.58997 0 0 0 0 0 0 0 0 96025.69097 0 0 104791.6992 0 0 0 0 49332.30024 0 0 164121.128 141541.1675 0 0 31592.33095 0 0 0 0 47725.39262 53748.38776 196119.3122 0 0 0 0 0 0 0 0 59230.62962 0 0 0 0 0 0 675669.5846 767208.8803 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 35231.47321 0 659878.5616 0 0 0 115404.5549 1266562.995 169559.0602 0 0 40562.68885 0 0 0 90753.02338 499909.1491 0 0 83483.14757 43945.66083 112698.4169 49302.43244 0 0 337500.1394 0 47517.50743 0 0 52920.99855 7452.529423 555313.1019 0 0 0 0 311.1046_19.7 C17371;C17402 PS-6;Antibiotic PS 6;Penicillin F;2-Pentenylpenicillin M-H;M-H Multiple NA;NA 311.1046 19.7 3;3 311.1212_140.2 99588.04307 279052.252 2181649.574 2227478.542 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 2002575.769 2132197.412 315507.0031 75219.58395 2210275.284 2136891.709 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 0 0 0 2085552.529 2078457.292 57932.37954 4181.813691 2030586.407 2003209.583 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 0 1786272.143 1816471.694 1636.672108 213227.6319 2103453.655 2098431.728 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 0 0 0 0 0 0 0 0 0 0 2106687.452 2070599.193 222139.9699 144943.9709 311.1212_140.2 C06558;C11345;C15073;C17431;C17533;C18422 N-Ethylammelide;24-Dihydroxy-6-(N-ethyl)amino-135-triazine;124-Triazole-3-alanine;Triazolealanine;17alpha-Chloroethynylestradiol;21-Chloro-19-nor-17alpha-pregna-135(10)-trien-20-yne-317-diol;Kanokoside D;Gambirtannine;Pyributicarb 2M-H;2M-H;M-H2O-H;M-2H;M-H2O-H;M-H2O-H Multiple NA;NA;NA;NA;NA;NA 311.1212 140.2 4;4;4;4;4;4 311.1336_182 0 0 0 0 211760.8046 229372.1722 204151.3686 229267.7801 0 283925.0159 361569.8108 257583.0628 332047.628 317755.5019 345275.594 301242.914 338658.9479 282663.2567 279396.2111 346104.3392 275962.4578 290150.1918 305657.2071 334074.7514 322524.515 317887.0572 420527.8932 373709.6494 295092.3039 281626.7926 418461.3564 372592.2282 343297.4709 312496.4853 396289.7598 334258.5028 364126.8838 381910.2853 397466.301 456225.7189 355136.916 344676.9375 355341.4392 377421.9591 341293.2498 334925.3337 0 333736.5425 0 387694.8421 700755.418 0 362141.1082 355401.4212 347844.3104 324071.5392 326314.3199 313015.6827 330074.5864 322527.4514 319362.4039 319357.5138 350974.7362 332002.8379 327856.2561 321596.3825 319869.6017 298087.8705 304987.9518 319986.5721 327998.2636 326964.6989 303939.5212 312504.5728 313143.4113 308479.069 313210.6986 309251.5041 313409.6265 310539.3524 316843.6278 299069.7961 305563.0238 316775.1668 314069.0033 304618.8495 317801.8854 316507.3867 305761.5605 313408.6485 285156.3796 338152.0004 305409.0844 296741.1458 222155.4845 0 186068.8379 405268.4937 300129.9389 170914.8032 387116.1398 396418.73 363186.4705 414515.463 307756.6482 336701.2642 336303.4541 302955.7209 377206.5567 219985.7094 372030.1885 307462.2203 332284.8464 368830.1749 363668.9211 251522.7415 311964.4877 333491.5774 322153.9889 341737.9756 338106.2957 302359.0057 350534.5368 396638.1906 253385.436 338484.1548 360214.3815 333282.3945 388154.1945 275419.1592 236210.6793 354218.8147 348899.7669 317522.3425 361498.4981 353645.0734 339213.2719 376259.1882 280764.2037 324818.954 291074.6198 315721.3146 150533.9871 0 366835.6831 464923.5496 210969.4997 281141.8626 343459.4016 359439.4018 360451.7623 333849.4122 274923.7591 374917.4708 251756.3175 222175.8426 360239.8359 320448.1164 322785.1503 289472.326 281871.1234 252284.2747 316568.109 304882.9398 323968.5392 313654.7839 371166.0003 253223.3374 297834.6581 320274.4323 347346.845 328561.3419 346876.7825 346566.0632 357555.9649 169021.0698 316740.7309 352062.8731 351838.4647 357061.4698 362677.256 343261.2849 344483.4474 366460.0639 306746.7243 277083.922 327613.2498 437778.9013 0 610456.4906 427516.6669 311.1336_182 C07322 Olanzapine M-H Unique InChIKey=KVWDHTXUZHCGIO-UHFFFAOYSA-N 311.1336 182 3 311.149_167.8 0 0 0 0 284424.3126 114847.095 0 156421.4661 0 0 0 121800.385 129551.4834 0 429068.3798 0 277351.8758 158374.3594 344780.7776 0 0 361689.1362 198601.8962 137878.977 191449.6458 232977.1448 0 496692.4726 178313.8326 0 0 0 534707.517 199740.1007 0 382840.8913 0 369573.4758 0 0 0 270845.6731 751078.949 0 116069.0463 161899.1056 0 0 0 376697.6223 0 0 316639.531 94910.65535 202728.3783 209101.2964 351021.4681 364839.5437 166161.9426 0 931328.4199 0 0 0 884340.228 0 162739.7569 153742.1218 0 701038.7113 0 0 127399.2954 0 0 0 110773.4853 137172.2744 0 92248.52149 335608.4549 0 332130.4691 94874.86524 311117.7669 183602.7913 0 0 396032.4188 302746.7843 443458.5516 76374.46649 118166.9097 74205.74818 0 0 0 43991.29623 0 0 660761.3531 84891.76047 0 0 0 252795.6757 1309259.515 0 818100.5374 0 0 0 0 0 0 566734.2908 245400.8995 0 709926.319 0 0 494928.2283 0 0 522609.8385 0 57891.65158 165111.7681 0 0 0 0 0 319734.1961 0 0 274826.1795 714148.7064 0 0 0 392517.8885 0 0 45881.65109 67989.7169 0 0 444137.1551 268811.8986 0 0 872875.8154 0 0 459331.8638 0 160639.7986 0 109211.2204 590276.6194 0 0 260207.6116 0 84526.52109 0 245627.8043 176237.2804 0 113116.1874 0 0 772856.3044 108295.5481 0 0 81482.7049 261641.4187 0 0 255723.8501 0 122413.9085 233235.3562 0 1026920.717 0 0 0 0 311.149_167.8 - - - - - 311.149 167.8 4 311.1669_278.1 797227.8231 799661.6818 834283.5504 635909.986 497384.8425 602143.8994 616819.4639 485842.0253 711940.0015 650981.624 942861.0775 999563.2195 662335.3646 896945.8119 654542.9938 516903.2555 296195.9746 624153.2233 597850.3605 758444.0744 691760.0031 604830.1041 736221.9021 713440.9115 135517.0482 595611.4299 730972.74 1081989.291 718981.5516 563415.7399 606898.9754 518444.0289 584088.7273 725372.8535 573587.4773 822044.0389 635818.5563 460700.6855 411039.7278 300472.6904 324283.5452 441482.5275 349623.4703 315072.1854 365372.4196 337679.0939 634458.0823 1013263.595 218031.2583 0 936223.5013 1023671.96 360742.6603 485089.4096 423871.347 530531.3213 453047.4102 663027.4154 452958.7391 509347.6954 529066.6067 579340.179 437609.1582 531624.5662 629459.7629 350133.1497 710504.3827 525053.7851 498425.0993 509072.9246 458923.4188 493616.7924 632182.2929 423452.805 535127.2555 369393.3798 610666.9715 451588.1691 444273.7189 576530.8025 533065.1972 790324.7581 530238.3054 719794.4096 569854.5649 523913.1031 408734.8685 615248.6746 588831.9965 518285.5924 616415.9944 651884.0539 573141.2326 622165.3822 1732430.696 904134.9769 1984775.216 1613988.901 965682.6156 713787.3839 478622.9272 412078.8013 533084.5598 604539.8483 428077.7644 541346.3145 575820.7917 442927.6492 486749.4425 507372.9825 804126.6396 813688.2113 413962.1228 531874.3958 266478.0256 536519.6384 442766.5777 641620.9494 526269.41 598941.5484 557507.8687 488471.6924 253903.8083 913379.9495 477770.1597 322009.1125 689733.9318 597021.1501 527086.6201 596194.5188 547202.6327 645564.4671 428628.1429 501126.4456 771945.4565 416401.293 510576.1789 485113.1988 431420.4549 738988.3948 477464.1238 521491.6632 1418243.21 906279.7335 525492.3157 601025.1162 1645056.66 631037.3619 599391.4215 429547.0015 589595.4854 519614.2747 698276.8446 604738.7102 572458.9848 492460.6053 963769.2115 693658.066 689188.8532 683125.5183 501925.6271 476187.8472 582836.0464 702517.3464 536370.3173 659549.2756 686394.7772 631429.0373 710570.8411 390242.0462 599408.8709 604938.1312 329694.3863 319466.2673 319098.2732 643807.4761 569892.0619 610993.6762 649171.2793 540351.2601 612990.0679 1184920.307 384968.6057 503890.8593 280809.7421 660214.5318 703663.3943 165273.2841 297443.6393 485724.2244 180940.3008 311.1669_278.1 C09120;C09524;C10436;C20211 Jatrophone;Broussonin C;Centrolobine;Yakuchinone A;Yakuchinone-A M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA 311.1669 278.1 3;3;3;3 311.1742_230.1 1946240.232 343008.9133 724260.8252 872137.6876 0 0 218652.2941 122091.3648 485995.3663 122915.706 175139.3503 226177.7874 329850.6529 123290.438 182652.3641 174795.1237 229805.8593 282584.1487 211228.7168 260143.2101 176332.8771 167300.8292 177110.0735 904961.7547 466917.3099 410895.0404 139138.7269 172733.2307 173018.1796 90271.03182 180559.619 482234.8729 363741.8918 159015.4721 442900.8328 143822.7043 720752.002 280349.6225 287164.8235 310556.285 351018.3344 416700.7874 261865.383 809998.2031 780907.4171 803883.2415 0 0 0 0 0 0 0 0 168625.2642 173095.9766 159784.2501 149612.5507 166544.9109 255158.1483 255090.558 439161.2068 529299.1267 472251.5626 250300.7411 247189.6348 2058973.297 1224056.869 262393.5664 242760.5164 208817.8072 178517.1785 605192.7032 591116.6856 215910.5706 223031.2801 250051.5016 370287.6042 185432.5172 277244.5985 279051.3408 492347.3466 346466.2264 364790.0382 215493.6551 283149.0064 241026.2387 582033.2561 227707.0383 231350.0937 235060.0896 399557.8048 618995.7597 562627.9986 0 0 0 0 0 0 0 0 0 0 0 63642.8094 262121.3626 78527.61001 59879.83995 420153.4486 117069.0525 177297.2331 165260.2092 256898.9076 206160.2538 638754.1853 235805.839 127819.9837 192194.0909 367735.4104 389347.5093 463653.8119 273951.1189 308448.2591 482602.4358 195303.1051 228160.4772 1267222.906 602434.6977 233159.5884 291708.3846 556465.4957 284846.7356 126378.2967 722810.6782 768508.8821 463224.3488 761608.7651 344031.1142 385947.4017 409671.2189 406417.5192 1394994.494 298715.0062 0 0 0 0 1414259.799 0 0 0 356265.1491 187713.524 175857.1944 186622.7518 161190.9628 179005.5596 549821.3105 238216.884 329607.5062 268078.2909 393201.1446 1096214.201 212808.6205 414270.8566 241727.2379 327688.2834 341535.1711 162329.7977 248502.8254 163813.42 190212.2827 409788.1168 243412.4708 161569.8999 232352.7186 1052702.205 215740.4502 199663.9554 157334.8098 169818.7382 180201.0581 881357.1199 862030.5691 261715.5373 243251.587 438703.6986 527259.8814 1025731.648 426951.8424 311.1742_230.1 C07367;C11810 Praziquantel;Norajmaline M-H;M-H Multiple InChIKey=FSVJFNAIGNNGKK-UHFFFAOYSA-N;NA 311.1742 230.1 3;3 311.1999_213 2370163.914 1830851.996 951838.4641 0 0 0 406805.7122 541485.9202 0 658669.2143 547989.1105 444889.4807 617607.7991 686023.3358 735601.8326 757490.5593 877307.2137 1039473.581 988171.1838 1173299.86 1358855.501 1440136.742 2300326.19 979698.5263 1395760.797 1632971.76 1504676.278 1052823.015 1227591.01 731058.2373 1056101.758 1439073.032 1693451.43 1262946.4 1227874.831 706695.3366 1209156.255 1618752.356 1647467.581 1458725.747 1593172.729 1567656.036 1565229.989 1414246.147 1466306.221 1883807.339 0 0 0 0 0 0 150550.1692 0 521835.0627 1051916.773 1266070.643 1457619.76 1541857.425 1779021.124 1719021.313 0 0 2670781.703 2169417.863 554929.1923 634749.3789 407453.9392 559001.2883 389177.1219 388079.1484 393762.3162 145681.4207 431317.9847 434582.7681 432173.6223 35597.67303 842376.5243 992764.0723 1014019.987 988309.64 1252282.369 1256644.416 1493322.021 1353595.832 1411038.679 1629688.199 1416777.989 809754.2746 1733009.993 1536804.615 1500231.082 1656268.396 1547743.131 4105924.041 0 0 0 1520901.671 0 88316.40861 135557.614 268686.3198 564442.9008 772803.4719 1494546.391 802007.8328 749234.204 807656.8596 812234.4559 890126.1965 949473.6116 807832.1312 667163.8117 728187.6743 0 918644.8713 886574.5625 833342.5874 769720.4512 816828.9195 935927.8278 839906.1067 14839596.56 688032.1364 685234.3904 897816.1478 643444.2062 679536.2289 764234.9624 733860.9017 745136.2212 685238.7905 792613.5666 869083.3336 744409.4673 852764.0044 764022.2897 825659.9697 361214.3418 829886.2895 740365.0193 76989.75431 0 1132416.129 825540.1236 461263.4915 459634.2737 546120.7966 565031.8434 531959.4239 614997.6611 362671.0775 683723.1935 668381.4638 683017.8896 663440.0567 611879.088 649569.365 687585.4172 685535.9272 696150.9223 722868.0742 1140051.744 672305.4872 687615.3755 664298.2335 707055.7425 721409.8755 709746.6824 734895.7314 16019827.87 731645.8554 771568.4535 749564.1698 700230.3865 792995.6549 715285.03 760409.2446 748553.4624 757902.8478 735052.0282 815879.5143 741358.5065 810965.4976 738328.0964 758352.5647 571583.9798 524053.0012 553696.1372 501569.3847 311.1999_213 C03207;C04084;C08092;C08149;C08153;C14487;C14646;C14677;C14892;C15167;C15388 16-Dehydroprogesterone;1617-Didehydroprogesterone;Pregna-49(11)-diene-320-dione;Oseltamivir;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-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=VRRHHTISESGZFN-RKFFNLMFSA-N;NA;InChIKey=VSZGPKBBMSAYNT-RRFJBIMHSA-N;InChIKey=WWYNJERNGUHSAO-XUDSTZEESA-N;NA;NA;NA;NA;NA;NA;NA 311.1999 213 3;3;3;3;3;3;3;3;3;3;3 311.2212_148.4 13980668.69 57882954.88 267903278.5 271866968.3 318440.0734 435728.5001 0 0 0 0 0 700517.2387 0 0 0 74337.97564 215319.6041 0 0 0 743238.6854 0 813201.9889 0 0 328688.601 0 0 0 8500907.716 912447.6627 0 477779.5471 568709.6717 493317.471 6124162.03 0 0 550498.9874 1124054.009 0 0 0 0 0 0 277280991.2 277470353.9 60916381.18 43415861.5 285318018.7 278072947.3 2203921.473 2346631.78 1755712.288 1767191.159 1775710.154 2215006.896 1769978.43 1902796.124 1828473.711 2521948.302 3992625.212 2133600.799 1602634.868 1804769.439 1661699.483 1654747.057 2209852.709 1550643.11 1983834.042 2355087.443 2031216.008 2029153.939 1598430.007 1817628.162 1609894.111 1685085.782 1745492.514 1657514.311 2047448.727 1946478.245 1629875.569 1469381.724 1918750.248 1750282.459 1445707.313 1634365.589 2110297.192 1944985.838 1704615.055 1710732.351 2221912.726 2295837.098 273889577.1 264002533 40947386.21 37195643.01 284347591 278447218.3 1749776.919 1969359.426 1287917.617 2045024.524 1882713.273 1102380.088 2872101.873 1092968.205 2515678.798 1768478.526 1311896.562 1138089.998 1170192.623 1121779.587 2479492.66 1806705.338 1702432.985 1482339.374 1310796.722 1353664.455 2270360.401 2207652.21 1550540.458 1724573.216 1894447.39 1444705.632 1647094.625 2359013.141 2255613.252 2370984.092 1321135.45 1895976.368 1342785.856 1768002.494 2528343.11 1518452.413 1517783.683 2319318.037 2541011.165 2985494.894 2400443.32 1854897.697 259662739.6 268429843.3 39483563.39 42698075.84 267489485.7 268787214.9 394900.8501 35279.99587 0 355122.0489 0 0 1068786.977 0 3637525.788 4270199.88 2568137.176 0 0 0 2064453.717 3705027.921 2541040.491 528793.7018 0 0 444708.3745 0 0 1236633.264 0 0 788018.238 798658.3155 558561.281 1840657.648 559673.2048 1205461.337 0 0 0 582574.3487 1311894.056 470128.1685 330613.509 267039029.1 270432798.5 46791564.76 17148335.19 311.2212_148.4 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 311.2212 148.4 2;2;2;2;2;2;2;2;2;2;2;2 311.2212_200.5 1835108.413 3236918.981 625345.4664 555082.0718 736348.1513 629390.2274 943845.4139 651257.6376 934027.8425 394211.95 245876.304 718476.1409 499053.4623 489984.4675 477357.3884 593104.0497 647266.3172 492218.3668 298678.8954 556441.34 922290.0805 777004.4251 1006997.127 1298631.131 675057.0689 911745.9616 841684.4992 1016283.148 931850.6474 1155963.046 1240060.625 953032.3044 925848.9807 964578.3329 1368033.357 3019883.181 1122111.884 494375.9806 1126851.781 934501.4651 507534.6103 877884.6008 843647.5239 757661.574 961929.5549 594866.3662 0 0 3628552.615 2349625.793 0 0 787363.916 924626.1649 738565.961 723620.3411 899369.7137 786376.0338 687011.5529 628426.9182 721739.7397 2084005.578 5109571.182 757216.8943 698676.5682 724586.0689 716827.5183 896594.8826 771882.5639 681754.177 700594.6809 683104.8364 919836.5476 514076.0332 807501.7076 759423.7686 908909.1711 808184.4641 770789.1968 1020729.93 598441.0189 690017.9976 615485.0073 1008255.778 961508.106 731654.3104 741188.9845 832228.2169 906796.7045 778618.742 717266.3253 848963.0515 576037.4425 794036.6522 0 0 2239343.503 3410358.543 0 0 983359.878 1090487.526 823459.7369 735279.3177 321911.9777 1507671.037 557815.1888 652044.0175 1117716.927 583044.0347 658050.0025 940882.5607 609703.8811 933414.8365 661826.035 821136.2981 579291.8819 441512.9301 1570525.821 1314092.974 1052592.56 967437.4891 1388003.018 611995.3109 1057145.952 1085504.301 725309.3115 1166553.344 1240731.653 582261.5953 547674.7226 689142.3176 600616.4056 856823.6668 1100349.82 984377.0493 1166727.106 1044183.368 781689.6635 1505691.058 963619.5401 1261645.65 0 0 2319308.192 3057839.515 0 0 676492.377 1068635.779 1275217.597 688281.5735 1503037.761 886061.5271 1151755.597 613168.7771 361614.6874 1059371.305 690010.5329 531997.2601 922695.1592 565236.4748 784008.1312 861581.8419 658759.3455 728091.2022 449669.5245 849846.0235 748286.2216 379190.1922 624736.1784 578163.7904 626212.052 959677.8962 1216141.544 1143023.983 914259.5795 557129.7533 1148036.923 880217.546 910610.5425 752975.5179 1126591.199 681546.7304 738088.858 806517.4285 1167133.09 0 0 4104015.206 1294593.692 311.2212_200.5 - - - - - 311.2212 200.5 4 311.2574_205.9 1533892.064 492964.869 388430.6677 1221960.74 471633.136 487856.8826 369883.5141 358074.4286 408054.3081 201510.7621 214740.334 307192.8818 386540.8631 276997.5205 357802.174 226301.9152 281027.2969 347349.3491 355446.8108 323978.8391 236700.5398 349271.4232 413210.5421 291764.595 329053.146 278156.8743 343935.0437 272889.42 345379.3406 244835.9103 241639.9726 368027.8589 385203.4003 299896.206 199300.4552 255732.6763 373154.3297 362436.456 241866.7993 355460.2825 331327.6787 306264.8975 90919.91262 271429.7715 313350.4115 350683.9205 301530.0473 404409.4165 380352.0038 1027394.676 277734.6859 0 476332.3951 356790.2292 455141.6091 464280.1265 410354.7839 455840.0715 324839.3662 326342.1077 396161.0816 320149.8448 403979.4184 342077.0139 335327.1367 378891.8333 309092.542 293440.5196 306472.044 327956.0831 343473.9387 196458.7977 300310.8399 244075.5875 364694.5195 129336.3438 376199.1054 248364.9556 339104.0343 395583.0624 362707.6576 295195.5237 305536.6678 304331.3326 282059.4466 311939.4806 353094.5902 290078.4018 372174.8207 46467.60739 308637.133 293856.7439 348646.3164 224264.3911 1377958.88 760404.7122 216013.5782 517610.684 295697.598 970747.6727 434173.2409 379692.02 417392.8946 0 434106.0193 365805.5424 322362.8584 257051.4459 362094.5765 387968.6263 323637.981 287113.2755 303260.2358 277769.4744 375548.7066 379172.6184 224080.7168 267318.3958 363096.8463 343420.335 447555.5566 0 359724.9111 192889.4809 301416.026 337725.9147 410438.5913 333839.3794 426263.0132 293803.7027 0 327556.2482 408733 362641.1173 297615.7097 364145.0438 271765.2502 371939.4082 268585.5854 445774.6019 214027.1224 325688.0308 799325.0996 665740.767 395476.5682 253493.5609 1023839.19 1032378.628 357689.8005 297725.6632 0 358382.8701 466202.7775 271536.67 160489.315 269905.8932 308578.1399 255570.2434 322453.5679 0 291265.1539 239355.1088 403027.0527 277452.6046 304992.6484 0 235768.4946 330280.0054 270706.3339 234724.5391 214396.1809 342195.245 150605.2831 347199.4379 358967.0248 222458.9752 341849.9734 242863.6861 279899.4014 298408.487 231204.3125 289852.3473 303524.4019 313247.1667 518569.5355 185465.0854 295117.3185 849410.2108 759728.0113 301326.3129 418375.6397 311.2574_205.9 - - - - - 311.2574 205.9 4 311.285_290.5 3388571.539 2994300.141 2836039.337 2866718.666 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 3989959.316 3057204.179 2371987.909 1546781.34 2998899.251 3131233.456 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 4114468.644 3598803.421 1555449.696 1345111.981 2906070.373 2703971.435 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 3440691.529 3278168.664 1602359.212 2012547.769 2912015.28 2856501.547 0 0 0 0 405152.6809 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3693237.213 3681801.859 2452063.803 3499275.671 311.285_290.5 C02064;C16526 Prostanoic acid;Icosenoic acid;Eicosenoic acid;11-Icosenoic acid;11-Eicosenoic acid;(11Z)-Icosenoic acid;(11Z)-Eicosenoic acid;(Z)-Icosa-11-enoic acid M_[+1];M_[+1] Multiple NA;InChIKey=BITHHVVYSMSWAG-KTKRTIGZSA-N 311.285 290.5 2;2 311.2938_298.5 5009929.203 2241196.165 2966714.748 3282860.607 311363.0764 394134.9448 419924.2682 382503.5922 421798.0282 318891.2582 408044.8865 396155.883 385648.8576 492191.9621 340855.7307 375464.6977 405119.1411 378764.2686 367332.836 530957.1982 344929.3234 554546.6889 306524.0147 598309.5685 484691.2204 505923.0093 492579.3294 422102.7191 373179.3377 348305.8688 321313.8182 359633.2433 777298.1924 464121.1988 397864.2902 457400.8934 414761.6283 391392.3703 305984.4801 538632.2017 443474.9153 524845.5619 394869.0539 460640.5951 308946.5746 381513.9704 7919728.429 7960764.77 4840710.644 2577269.597 6328129.122 6905877.89 367173.068 357370.2037 400582.6718 371225.4259 1403184.041 443746.0093 604540.7637 464159.6237 537902.9332 838249.5163 1392009.581 426926.3229 333587.2586 466677.4789 405657.1696 858173.3015 405943.088 390637.9565 508667.9599 351827.6715 281925.4211 296836.3989 441646.319 348111.1015 361664.1515 362855.8477 336057.0914 244633.7544 359496.1216 346591.3749 294512.1112 282919.4862 314944.9346 339587.8513 407194.6275 445739.3113 327185.1242 298721.0963 385892.2279 336853.895 315146.629 314689.3073 6702485.355 7308028.791 3102360.984 3485176.894 6585936.856 6772028.362 263956.6289 233326.2677 270603.436 536492.8223 292603.4088 366310.9348 727593.597 267721.3365 281896.3656 288535.2177 351249.3201 281777.836 357498.3767 288839.099 401462.5249 366920.2884 310680.3694 318192.2836 300329.7105 365806.1895 268796.8536 284727.1552 408246.9536 599429.2672 1344113.492 393265.6845 477134.1423 413832.1648 480349.1589 362516.7936 444240.9791 538870.5742 449954.6637 986817.8797 279191.2651 409440.2048 347045.496 464063.6662 393441.4901 579285.5955 407521.8546 787686.1265 6587891.401 6574460.563 3771820.896 2681148.758 5113787.077 4885500.317 352045.4099 247183.3651 341560.8691 261705.0208 551306.795 298136.2783 272876.8849 274065.6631 760523.4507 421677.7132 538226.8547 271405.5346 287699.0495 345356.485 304909.6889 335122.8017 290923.2824 444603.2227 286208.4625 340599.5523 253818.4791 293908.6158 358468.1399 422717.0168 340201.8197 481121.8255 477538.8535 333421.3904 395176.7704 684103.6992 535817.5835 296839.8783 727893.268 426995.3708 295148.0854 388777.9563 296775.4093 408333.1378 354396.1909 5892259.809 6071675.642 3384890.932 7910583.037 311.2938_298.5 C06425;C06425 Icosanoic acid;Eicosanoic acid;Arachidic acid;Phytanate;Phytanic acid;371115-Tetramethylhexadecanoic acid M-H;M-H Multiple InChIKey=VKOBVWXKNCXXDE-UHFFFAOYSA-N;InChIKey=VKOBVWXKNCXXDE-UHFFFAOYSA-N 311.2938 298.5 1;1 311.3212_140.8 0 233081.8985 2074853.446 2104927.811 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 0 0 0 2029935.374 1944575.595 253638.3219 286885.4754 2335270.086 2200560.033 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 0 0 233919.8487 38135.52038 2052316.465 2015258.127 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1826895.947 1801864.748 50463.52994 59588.70507 1951404.842 1973804.556 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 1989589.014 1967733.068 78071.17049 0 311.3212_140.8 - - - - - 311.3212 140.8 4 311.6642_38.6 2062481.812 1750051.733 1406823.767 1390615.323 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 406448.7191 0 0 0 0 0 0 1393748.167 1334043.508 2096129.44 1314262.771 1089148.506 1355475.837 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 1285342.4 1355688.994 1217959.819 1277921.305 1065129.717 1103423.196 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 948844.5147 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1009825.837 904109.4008 1187435.809 1071357.284 1088849.012 937146.8393 0 0 0 0 0 0 0 0 0 0 709751.3586 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 583686.5781 0 0 0 0 0 0 0 0 0 1820077.452 0 0 897929.0585 1037618.791 1141306.533 3577824.531 311.6642_38.6 - - - - - 311.6642 38.6 4 311.8911_21.8 582832.7481 2984196.871 1471338.432 1114393.896 480703.4651 0 356491.7063 1077979.776 645471.746 561322.3439 781466.1329 0 1571991.19 532677.2513 545088.5325 568609.7173 651399.4542 453563.046 557107.1542 502186.5738 622975.0016 577976.9634 1260067.439 575980.3993 0 250444.0739 1256395.604 534961.8414 665773.1799 844844.104 537567.7243 572995.2205 1044459.848 646658.823 526470.6155 1144298.854 642962.251 707886.9763 574405.2121 593424.3185 572678.4771 502711.4466 522803.6137 459161.7846 0 0 1586736.961 2150446.856 2323768.063 389699.3193 345310.0023 263066.0845 3610438.269 2329309.287 615470.0039 2553321.132 0 0 1428972.319 2809980.779 1835112.247 1755324.231 249576.2763 139687.7578 1258557.041 1704238.932 1751157.24 767526.2937 1779535.081 118070.2002 1807481.708 1507857.333 1692362.663 1543110.878 2431741.193 125486.68 1300335.929 1877251.164 0 674412.2253 767262.4971 895498.1391 1034076.631 103908.377 1611644.694 1024207.766 1767683.126 94905.45551 1380148.699 163035.7394 1152357.135 1050210.412 164120.5134 329838.4235 306496.5937 317799.2772 307541.2344 401979.954 718560.465 720258.1065 2705521.777 3891578.338 1187970.927 1763246.325 373566.7611 946591.2346 223867.8788 293067.0271 1088188.697 2463448.523 297702.0037 1746931.126 527517.2376 899661.6286 1031768.846 1074273.893 907547.5239 1027633.696 364762.5868 307735.6572 2411170.291 2625745.907 187683.8734 954333.4467 1467829.472 471463.4045 977697.2969 188583.4259 580670.848 644182.9315 413258.4084 256108.4259 565812.9102 1885106.747 455907.1388 205350.1038 887765.2 506947.0392 194012.7461 289584.9214 446793.1262 953466.9209 738233.4943 737552.531 547952.6052 854527.589 1652864.918 1053792.208 1883501.157 2462277.701 470061.9381 3492722.625 2277277.284 1650221.777 410323.5946 385997.2867 446529.4378 542236.2394 452923.6982 845490.7282 745552.0889 784498.9474 588869.1881 501268.6324 601002.8716 448144.09 227609.4301 1338451.16 209702.7974 851481.5959 626992.4983 360859.8676 3013655.987 657618.9776 516667.3091 675335.2695 668868.5499 412277.2912 838427.5714 274601.9714 512903.2121 614600.8813 176355.8509 544610.6323 740083.5768 676907.7438 925221.8825 1639847.123 1850004.966 659791.1335 326258.4025 311.8911_21.8 - - - - - 311.8911 21.8 4 311.9_277.4 9698522.072 2877477.651 1172584.437 1150231.305 0 0 5464782.286 3138835.392 2879628.531 2535920.188 1765328.264 2078811.36 2008409.215 2061627.08 5158467.915 2074444.819 2161947.204 3496506.51 3527842.651 2730907.918 2449554.96 2065337.939 3116417.043 2895258.959 2143594.254 1798308.423 2316123.366 3951956.438 3900230.269 3791109.659 3546886.299 2086064.999 2344863.919 2268213.105 3615778.363 2367321.662 3649612.922 3453823.316 3264285.007 2938679.247 5362839.155 2867970.709 3428629.92 7029911.198 2780579.502 3242316.618 3361352.986 1999491.423 0 0 0 0 376656.3469 314192.4435 561360.6011 1563034.329 827375.5596 1567401.016 1552147.787 1338938.651 1420933.518 1213921.606 2076156.809 14523336.55 5783650.571 8240628.651 7057625.434 4428599.828 4616075.628 4408985.632 4354832.363 3038939.65 3833714.158 3508011.991 3196956.116 3614869.831 3575707.224 4450704.697 2529774.847 3419719.221 3553816.299 3679570.993 2293337.064 2785619.461 3442053.194 3172869.119 4157936.165 4143086.512 4189869.012 3768355.147 2705346.156 5471900.809 2689290.637 1630266.78 1338626.602 1242506.001 320971.005 0 0 0 0 0 0 0 2603976.671 2399235.507 3879343.316 4932279.768 4134177.525 3911282.669 3589910.394 4896416.639 2891343.049 4415202.357 6630029.215 4200540.927 4250451.24 3572677.961 4683779.986 4132058.772 7931612.111 4355729.65 6708979.835 5752685.403 3997172.871 4683249.348 4460133.314 4009099.877 3034740.985 4890332.817 4383317.111 5158086.961 4273963.518 6748128.836 3813838.996 5047150.948 5348785.213 0 2848138.325 5146830.609 4329028.325 4699880.898 0 541224.4803 0 99966.53681 525115.4421 0 274983.0723 691760.0215 1394443.874 979958.2606 2601487.078 1561576.051 3431985.631 3593345.058 3958013.207 3763512.224 3582492.556 4638921.74 3123254.426 2079598.987 2905252.104 3573413.03 4559556.086 2983814.194 5570775.689 5200385.215 4103899.527 2996714.695 2520901.97 5123899.344 7549711.325 4579347.364 3840553.696 4962064.811 2001670.912 3938152.422 10137256.06 3874214.539 3870899.898 1595254.01 4581450.53 3426417.126 4870773.851 5434837.688 8048416.24 692732.2084 969867.4559 740827.1231 0 311.9_277.4 - - - - - 311.9 277.4 4 311.9365_33.1 0 0 243474.9434 335925.513 2304272.248 2940412.319 663113.0721 1099648.256 984948.1542 1097166.941 998120.2507 5490194.588 1984671.271 968325.0347 0 894336.6793 0 964482.241 1386800.809 943390.2035 908542.058 1315131.29 1449924.87 1097563.773 5109982.348 4537515.425 0 834443.764 784840.1412 1150343.674 1161917.812 1131570.675 1148688.924 1392622.095 1621719.613 1502154.47 1186643.294 1160059.787 728392.7824 991755.7502 1058957.465 1813010.358 1163835.564 1034639.748 3936951.768 5036404.593 800796.8458 377271.9885 0 0 2644727.076 5105914.233 1325447.413 2538670.274 1105663.98 0 0 0 0 1042994.636 1063805.233 1852093.261 1324472.056 2299720.656 1906199.026 1308224.676 1222707.383 960441.4224 0 1668857.49 1089393.124 1869749.738 1524629.852 1407191.835 1394773.779 2449760.192 1743717.679 0 1394648.296 698112.3007 871746.8134 1325341.773 681259.5844 2247668.45 1355287.749 2652672.743 2672618.654 919151.6805 1705155.863 1431424.846 1121243.422 1427215.998 3345458.784 4284154.691 550371.7008 0 0 0 0 3010522.15 1390929.177 1461623.433 1062569.823 0 0 860401.2277 1405064.291 1229499.969 1308289.791 1540500.745 4311722.802 1672651.765 1145309.913 1326202.928 1084800.503 0 440518.6008 1528461.291 2013284.335 591645.3969 1138160.334 1006313.251 1294102.273 1325427.365 3893459.653 1546801.398 1351403.714 824751.3017 2823794.641 1432145.658 1509672.343 1322048.972 1931496.156 941850.8393 1483126.852 1197570.649 2540538.698 1237888.08 1251084.043 1998925.027 4340117.887 4173090.682 677045.5042 638944.2614 0 0 0 0 2335118.543 1862017.796 585780.0852 528260.7681 3804491.37 446998.8311 600030.2917 1281668.682 652578.7841 1127291.093 611406.5468 532336.8075 1619838.016 2550779.182 2222158.086 1352722.746 494073.8075 1930084.151 1003728.562 918624.4204 1368583.46 2854010.284 2407212.749 866659.9875 1185135.092 1064054.156 2398297.022 2563645.868 2582942.475 919625.5899 2436554.229 2639128.567 639036.4006 2244224.366 1727807.899 1189610.599 1427727.242 4325451.809 3773951.753 0 0 201698.3629 2884073.807 311.9365_33.1 - - - - - 311.9365 33.1 4 311.9558_39 676837.7526 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1349803.294 0 1493819.383 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 673577.9976 342058.2937 293454.8012 0 261406.1232 431552.7266 0 0 0 0 0 0 0 1582513.842 270552.553 293501.2618 1067762.78 1101622.366 0 0 1125024.797 674451.0035 0 0 0 0 0 0 1198008.152 559814.6019 0 278704.8422 0 768792.5919 289822.8178 937556.9337 0 0 0 217579.1693 578908.8004 0 186803.0281 301872.4088 0 0 320876.2877 649322.6998 0 1627047.809 655985.9394 951594.8641 393024.39 544188.4827 365642.9944 367300.1072 0 2796973.988 1333032.136 1115460.649 0 0 649200.5744 241125.9432 0 322359.6275 0 416020.589 0 129056.4913 0 95927.48745 0 0 2381837.883 0 0 319951.2729 1462810.38 334052.62 0 203459.1785 207421.3471 257051.8706 0 332158.5882 1236732.539 118333.9189 1080166.847 0 0 0 1113304.033 1046152.668 1012670.507 435035.6873 515352.9904 847999.1432 726721.9257 2488912.906 1313617.599 639410.7471 410153.3523 1122052.086 0 0 0 0 0 0 26846.50829 389022.3355 482904.3419 367843.6767 591616.5091 223287.0599 1229852.06 0 1708512.331 1721756.164 674663.0868 857346.8898 150694.8098 1590078.216 601775.563 1094986.885 0 701412.7883 0 204780.6622 572676.1933 1453010.896 0 0 995751.0229 0 792296.9814 189869.4549 321087.9879 0 493303.3484 0 329451.7232 128731.6382 1726592.552 636016.8382 2707252.92 1083520.614 722303.6861 0 0 1259416.309 0 311.9558_39 - - - - - 311.9558 39 4 312.0968_238.4 0 0 0 0 0 1227483.926 397605.2138 0 0 844493.7273 0 249141.8113 0 0 126100.359 0 378395.1126 0 0 192957.0177 0 39702.47292 106212.9462 480449.473 319825.2893 368800.4262 0 0 801907.0753 132614.8102 113861.9784 65242.23954 103763.0732 103020.0325 82675.52733 160697.2856 180728.5585 0 86911.07216 83472.42701 37234.17449 115104.2773 65460.68714 149819.1975 0 0 724270.4794 463515.6205 1242410.824 0 0 0 0 0 0 0 228471.1261 798185.0574 249746.7443 238206.1967 242043.1876 110151.8183 70773.19401 426921.8591 0 87309.78686 270211.1652 158976.8059 167546.8367 254983.2616 235219.8362 207302.893 473412.1901 727721.4551 129700.4737 407949.2101 210801.533 126673.6238 235521.2184 0 283305.8033 290889.3 128653.0294 373477.0261 258838.5608 365794.0662 240441.566 377387.074 336245.5745 320071.9783 242267.816 173386.1186 156527.0185 140221.3915 580555.0032 3149743.275 878606.2462 0 0 0 0 0 163911.9059 249268.3427 364628.0029 325107.6239 288203.1748 545754.6149 221774.5512 380426.6196 126432.2905 768538.1023 171228.7431 81552.79251 256872.7631 0 271373.4111 136342.7583 110037.7462 315640.8338 210096.6775 274033.5549 359459.9652 395482.4415 368293.5342 0 251109.9512 401816.1905 413135.7387 272723.6676 219651.1266 368330.4433 430162.3507 437977.4603 391515.1017 190770.9384 266067.3488 183329.1487 368221.2539 403323.695 291252.7861 185209.3963 0 1340194.317 662648.308 0 0 0 0 698359.5531 0 0 381427.5386 0 0 0 0 0 160415.7533 0 0 0 0 0 211030.5515 1170521.721 0 280664.7421 291688.7733 199937.5626 0 193541.0252 298046.1726 587916.7164 195420.401 501867.248 0 0 1098305.781 189958.2089 0 89964.13497 101669.0454 113086.1975 0 0 0 0 2497942.015 701092.2644 0 312.0968_238.4 C07270;C13721 Nizatidine;Cyanotriphenylborate M-H2O-H;M+Na-2H Multiple InChIKey=SGXXNSQHWDMGGP-IZZDOVSWSA-N;NA 312.0968 238.4 4;4 312.1703_164.3 438245.4937 749854.4247 757831.1519 761164.8993 1639898.859 1595492.85 2888994.461 2725767.258 1013228.46 499035.7977 1513502.717 1884388.197 2404004.874 1136228.008 1289602.184 1330318.802 847057.3002 799839.9289 1308072.023 1091839.799 516107.7666 613765.0953 5991311.039 5045222.086 1692298.669 1662978.62 3025126.293 1101956.199 743961.426 940448.3623 568833.4316 678103.4772 1164338.724 513013.0522 911020.7854 879592.3061 1444389.851 992719.9373 447009.0681 658973.5723 631678.0389 1399261.294 402395.9939 817121.5057 1953219.164 1926426.763 589003.7475 580281.9495 593278.7327 731956.2144 691535.5404 669593.4902 1249029.988 1278281.63 1429121.689 2254056.063 912034.316 497765.3119 594843.9001 1935819.107 1614564.281 1087356.035 1585585.284 2112063.024 472944.3046 661342.9192 2308878.646 7231097.397 1199449.173 610055.3237 948641.8533 434144.6023 1250948.213 1209685.968 1944968.239 691997.6113 1087968.028 3704587.066 1084932.672 2544480.694 1728156.316 1332998.976 850600.5906 1090886.165 497796.7211 1488876.806 2351134.004 933404.5253 690070.3193 517739.5945 696143.6203 2477761.487 1129092.979 1098288.041 607748.2076 619195.7129 699962.5855 5196591.519 1059433.137 1084784.594 871108.5465 863154.142 3017690.413 841457.1577 918085.4303 1172090.055 679564.6086 1474571.372 589414.21 1059486.624 621753.6886 652899.1031 895200.8871 896874.8898 768110.3932 2078868.307 1047255.417 1859644.776 864353.2658 1122209.687 879068.0105 875717.1137 732738.7722 540404.815 546148.1768 1152771.803 2918114.713 3084684.496 3228742.699 731266.4304 499724.9571 988208.5107 969015.3026 1343863.991 742479.9361 1013249.887 1874409.394 1123483.982 1378084.916 829550.4877 702094.9803 739226.6172 869464.1784 858717.601 4987454.651 1037322.397 977522.0765 998053.484 925852.0507 947884.8447 6270104.258 1416179.94 1013152.876 1259182.388 897061.4599 593093.8067 760984.8564 2742653.176 1526496.037 2725901.708 686467.2582 641763.2156 2515156.816 5310845.454 1470171.402 2461245.132 1295405.645 937220.6159 904829.7639 580170.1912 2482541.727 568678.9661 731663.378 836418.0919 1756758.715 772076.4784 956753.9738 1118168.482 900537.1447 607294.8107 782370.8108 1089921.716 760367.2443 1366452.829 1269919.207 782079.7329 780949.9198 945377.9819 934696.7436 1022804.681 749511.8385 312.1703_164.3 C08079 Terbinafine M+Na-2H Unique InChIKey=DOMXUEMWDBAQBQ-WEVVVXLNSA-N 312.1703 164.3 4 312.1775_226.8 1205186.859 0 0 0 0 0 484781.3662 0 419100.8024 0 0 189219.0389 171190.7069 331383.0037 277508.0617 155301.7415 167204.569 0 147291.0582 130855.7288 0 0 202869.0577 222281.735 235057.8789 122944.6257 442134.8164 0 291805.9798 0 0 243601.658 193276.6846 171534.6983 205403.6722 0 198655.9665 170538.3384 0 425268.2059 205057.8652 187615.9805 1062010.613 182151.6434 232836.3902 270570.1343 0 0 0 0 0 0 0 0 0 0 0 0 290106.0382 272561.9495 549058.4699 0 213120.1396 0 0 0 700308.9532 493704.3891 290012.1566 632757.277 174808.945 0 161901.3545 290317.3344 0 468552.6379 0 0 0 222575.8922 0 110999.5136 237725.6251 398822.9091 0 0 0 147189.7356 350804.6096 0 374007.1288 191940.4554 291799.6619 145313.1054 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269391.0124 1194520.603 0 264685.5802 147232.3915 395398.4256 245806.8526 0 0 267549.5318 191723.9881 320507.7336 159300.0571 386658.2637 243649.7581 0 81669.55622 0 160793.0897 459155.3814 250490.7028 434083.9073 289857.2169 245097.5976 0 244861.6711 228168.0763 0 86723.25204 0 274726.1967 712169.9899 877883.1422 0 0 0 0 0 0 0 0 0 0 351843.587 0 0 0 0 0 129030.7737 315170.7013 0 0 235493.2181 391021.4024 148370.8917 262972.3333 622075.2697 226164.1629 178110.4749 0 0 0 0 908635.7656 127423.1344 0 0 166839.2685 0 0 0 0 0 160027.8478 155496.8597 0 80037.07391 0 0 0 0 312.1775_226.8 C09078;C09220 Cotylenin F;Mahanimbine;()-311-Dihydro-35-dimethyl-3-(4-methyl-3-pentenyl)pyrano32-acarbazole M-2H;M-H2O-H Multiple NA;InChIKey=HTNVFUBCWIYPJN-UHFFFAOYNA-N 312.1775 226.8 4;4 312.2035_213.2 2016737.595 0 0 0 1003469.832 84870.12483 159212.585 80062.29493 29384.18359 104063.4391 90809.15429 105870.7011 225496.6774 109450.9276 107478.3578 118160.021 125041.7683 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414833.6073 0 0 0 1067420.859 0 0 282633.9151 0 0 0 0 0 903716.938 0 0 0 0 0 0 0 0 0 0 0 312.9216_41.2 - - - - - 312.9216 41.2 4 312.962_34.4 1492640.862 4496302.468 9019000.119 9077908.875 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7879371.719 8745139.614 6906990.526 4966857.157 8138316.234 8122392.507 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 3559773.425 7716055.44 3507791.841 4905955.706 9129219.922 7681072.724 0 0 0 0 0 0 0 0 0 991114.9182 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6703031.992 5827230.941 4006882.312 4397119.153 7478763.216 8997374.228 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7067211.337 8801786.261 4497577.212 1548675.473 312.962_34.4 C18398 Dichlofenthion M-H Unique NA 312.962 34.4 3 312.9709_40.8 0 0 0 822846.4403 1327748.031 680117.8494 604202.1497 489380.7178 493529.1845 470375.6604 399301.5318 0 657816.3694 348512.3332 538375.5211 540529.5631 806261.0396 580667.0794 506218.1873 510452.2197 388437.9673 1130438.373 708811.6932 485768.899 594018.708 631795.6057 659689.5574 0 800850.5359 424695.5667 956474.8192 913273.4202 968158.2561 761688.8969 0 422135.37 492563.8053 521991.1658 418654.0445 570126.4745 495950.3088 512293.5745 573830.632 545620.8324 453593.5038 578597.0227 0 533330.8726 846015.6553 338882.5967 1174853.437 579785.8176 36501.07514 0 101197.7266 525334.8963 436579.9847 610722.1218 401151.2767 916329.0494 785338.9176 496755.4236 597833.4322 1048672.605 706179.4812 683725.889 535510.8583 626406.6336 476624.1708 788559.6202 851611.2323 902663.8949 120807.286 88701.38502 1022227.333 1218289.61 732919.5043 852812.9694 896222.4898 994129.1823 1101512.587 904557.0425 886129.6225 1051994.041 613962.0302 934791.7454 1533948.642 422060.3662 784756.079 494676.8808 378719.83 373566.7843 641756.8069 214415.7889 564406.4435 613484.8237 554634.0002 540959.3373 775202.101 504741.2452 617791.6639 431369.3409 603081.8617 376793.5485 561823.9048 326283.3272 874446.5004 459604.3634 363495.6219 411221.0804 409933.2209 815265.5216 357051.5547 0 387582.5341 584739.5078 423485.8161 559049.0965 424066.0787 321005.7994 528313.8432 466342.7096 970063.7401 362462.4309 422896.6359 481624.8938 520653.4643 727693.1522 782390.4721 341546.8467 384841.3221 540058.4578 794245.8302 424268.4862 2085688.069 1037787.727 1342883.085 1205639.988 928207.6855 727140.6791 511974.8262 308713.2742 0 0 0 724311.2718 486157.8952 635543.2437 404055.1147 295363.3543 424132.9945 514577.0672 466466.6219 302115.6896 410059.891 661637.1513 491717.5565 395854.243 254142.2893 401306.5637 1684342.535 904091.5805 880118.3823 903547.001 895025.0075 595848.3514 525812.2816 322708.8946 318060.6163 496668.729 870620.6464 542035.799 995427.0082 1041224.341 429044.5612 565232.1838 782649.9096 1383482.184 1853984.665 1021085.252 648837.7336 754781.393 615243.0315 950111.4708 642613.7754 245956.0448 172197.9319 881083.9982 364707.223 490796.2721 593962.5762 312.9709_40.8 - - - - - 312.9709 40.8 4 313.017_38.3 0 4205306.941 5102618.895 4862400.945 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 4037703.414 3916138.162 4353758.746 4298320.922 4214296.178 4272315.232 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 4313358.815 4855834.184 4832793.934 4455897.187 5000624.125 4737119.616 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 4611603.528 5105816.929 4384335.509 4124799.972 4936145.044 4879166.155 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 4486316.853 5192877.846 4478215.997 0 313.017_38.3 - - - - - 313.017 38.3 4 313.0511_24.9 0 93639478.88 102606779.6 118082602.6 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 141492952.6 131352114.9 184792215.4 28586989.38 34882104.96 38992991.76 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 27030619.34 31593034.68 33075981.75 31405296.72 42967735.19 41927190.3 0 0 0 0 0 0 0 0 0 28446245.25 0 0 0 0 0 0 0 0 0 0 0 0 0 0 39181912.23 30114900.32 0 0 0 33405473.45 0 0 0 0 0 0 0 0 0 0 0 0 33266279.73 35450254.05 36230435.73 8566508.235 91718453.95 71807106.41 0 0 0 0 0 0 0 0 0 0 5187615.475 0 0 0 0 0 0 0 0 0 0 0 7872972.744 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 49214691.95 69473244.73 17579132.6 0 313.0511_24.9 C07498;C07590 Malaoxon;Rofecoxib M-H;M-H Multiple NA;NA 313.0511 24.9 2;2 313.0642_30.4 29913307.88 710018251.4 1201091819 1189672547 0 0 0 0 30171508.51 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 29772193.81 0 0 0 943283996.9 1080708055 885920921 813962473.4 1108142669 1123320032 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 590321050.1 851064477.5 645580958.9 743863109.8 1145224533 1177928142 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 734902032.9 939699201.9 645410408.8 747294577.9 1089932706 1141994620 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 800863613.9 1010387104 727497560.2 0 313.0642_30.4 C00341;C02569;C03190;C05308;C18051;C18052;C20664 Geranyl diphosphate;Neryl diphosphate;Neryl pyrophosphate;()-Bornyl-diphosphate;()-Bornyl diphosphate;Linalyl diphosphate;LPP;Chrysanthemyl diphosphate;Lavandulyl diphosphate;(-)-Bornyl diphosphate;(2R4S)-177-Trimethylbicyclo221hept-2-yl diphosphate M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=GVVPGTZRZFNKDS-JXMROGBWSA-N;NA;NA;NA;NA;NA;NA 313.0642 30.4 2;2;2;2;2;2;2 313.0767_191.3 5596524.847 3956008.585 4247312.841 4634291.629 7045675.769 5217873.667 5650210.893 2389964.454 2270156.519 2674398.847 3881641.234 17671063.61 2672556.321 3945552.6 9913164.069 2633747.56 11231562.53 3051998.427 3012693.748 6022470.58 2373079.083 3490759.19 3380089.116 13329750.3 5956282.823 5871554.601 2408126.242 3235304.717 2441717.691 5380829.772 4515739.511 3718922.915 2945984.387 3521953.448 3406380.399 4361377.029 9646717.256 3209545.466 3612837.921 4569709.375 4332260.285 4600506.39 3948737.919 3854538.426 1971689.427 2361758.928 6315838.873 6803663.217 9070934.864 1123495.1 1599139.967 3596213.139 2127041.912 3766323.837 3522416.764 6376033.158 4858918.366 4583776.763 3607046.417 14700422.26 2113943.685 4513998.251 3204968.689 3900906.2 2610731.932 3800829.389 18329941.38 3877034.683 3007735.591 4347414.378 4308656.584 4332932.587 6364825.388 7039565.958 4008681.096 7111147.088 4837886.819 3285749.729 5334989.571 3763372.462 6138843.805 5441992.345 4831608.291 5525756.895 4593064.94 4405330.402 3118308.466 4900466.855 4992696.471 4714103.027 3620811.788 5472734.55 2429617.849 6163421.03 6414017.116 6368775.123 10097533.8 2881705.303 1414959.097 2096843.839 1847085.63 4412868.942 3684718.912 4221737.714 3721632.511 18101096 4806580.128 8014250.23 3750182.487 5008638.39 2114969.949 3215329.565 9490490.815 2617547.941 4232865.515 4453973.617 3851452.689 3659499.867 3211124.973 4186809.755 5891938.79 8307326.558 4169076.167 4317418.481 4544140.55 1741304.928 3890645.82 5114387.049 5948424.924 2831591.646 3232779.776 5123243.329 6094814.14 7502126.041 6530499.155 4740601.618 5079232.289 4406375.305 6609869.228 6879063.79 2330061.047 5015075.953 8963652.053 10719612.2 13156453 4018972.395 1907059.009 3299728.392 3004802.979 4236679.732 2764815.631 6857420.586 7029049.701 2856002.858 3500413.93 2323116.974 4275847.38 4261043.774 8759676.088 5813215.601 2245655.54 2775553.449 3438703.662 2604753.676 2286023.732 10344259.91 2809881.919 6690019.096 7631330.72 2705204.737 1816958.318 2925274.96 3197455.307 16237752.42 12032323.97 7082155.214 6442126.084 2521650.797 4613809.497 8943068.191 4004945.187 7677206.496 2157336.565 4140027.938 3151112.068 2019974.254 2532150.371 7352332.448 8886689.231 8950560.538 5606340.838 313.0767_191.3 C00896;C06162;C11022;C11023;C14325;C19339;C19340;C19388;C19389;C19500 Tos-Lys-CH2Cl;Sanguinarine;Butamifos;Cremart;O-Ethyl-O-(5-methyl-4-nitrophenyl)(1-methylpropyl)phosphoramidothioate;Dibenzahanthracene;12:56-Dibenzanthracene;Benzobchrysene;12:67-Dibenzophenanthrene;Benzogchrysene;Dibenzacanthracene;Benzobtriphenylene;Benzotriphenylene;Dibenzajanthracene;Dibenzo-1278-anthracene;Picene;Benzoachrysene M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl Multiple NA;InChIKey=INVGWHRKADIJHF-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA 313.0767 191.3 4;4;4;4;4;4;4;4;4;4 313.0767_274.9 4967593.851 2159620.011 8530114.407 7086218.939 10770377.23 6497513.17 40540631.08 2009318.459 2007693.952 2285689.71 3629437.81 63562560.84 2296051.688 2837619.126 30310855.3 2512495.04 46765122.76 3187564.755 3082679.38 8343007.923 2939749.913 7634830.511 3846285.561 31264914.15 7940661.284 11042135.27 3008425.286 2858865.849 2090782.449 6038431.678 5191188.988 4921243.839 3116144.796 4204683.819 5059662.031 3251582.145 9463901.572 2974208.229 4709963.852 8385094.825 7640107.718 3490201.291 2899508.533 3790841.073 1665994.226 1877543.575 7565990.33 8947958.285 7961172.085 0 0 1398303.892 0 324480.4537 3281551.955 11917949.37 9782593.796 7312029.9 6739555.374 38739612.82 0 7556174.657 3642879.823 6287495.672 7496254.675 5500596.98 63240909.97 11552820.14 4762834.849 8118349.028 4236624.456 5072183.142 7819670.228 8756441.85 7094220.626 19789057.74 8595618.699 8163390.471 12044682.41 5022746.866 17589313.27 5322970.782 17014363.95 5901288.081 18039830.46 7584962.222 9714295.56 19399023.85 6695612.639 4488913.28 8326801.971 9900959.013 2179168.439 7118842.705 7352361.531 9234599.126 12680325.39 3043886.213 4895063.139 6184474.583 6139959.571 14089176.3 0 4857848.924 0 34145335.49 3809394.846 20442211.77 3112485.118 5095869.595 0 16611951.59 47847082.98 3767289.064 0 6388907.494 8192913.078 8671768.66 5970501.983 9828859.238 53501382.16 61435376.25 4321501.166 2910152.561 8842378.409 0 0 2428230.886 6935748.983 0 7508468.036 8584051.631 12037844.29 11987497.56 19923765.64 8549734.633 8172864.672 9962308.87 4537437.045 4403499.06 0 2022714.81 32206810.73 33067954.57 11972228.87 1779720.221 4014021.43 3682570.88 3354646.774 8126328.847 1460323.732 18104949.93 25091078.54 4037039.441 3485184.294 4062894.334 2453308.694 1878804.995 23743156.19 12383567.67 2722717.812 1732950.203 3148417.521 1686596.28 2300541.956 12363655.73 2922824.042 18000445.04 20936097.8 1520747.938 1628669.422 4305894.888 8555196.812 65387720.81 42029692.22 5830595.58 12557273.11 1435432.646 5101330.815 47137746.22 1860996.852 19437421.31 1495186.073 1413911.774 1310758.802 459362.7518 1614095.731 10737657.27 10261639.33 5541503.042 4512020.895 313.0767_274.9 C00896;C06162;C11022;C11023;C14325;C19339;C19340;C19388;C19389;C19500 Tos-Lys-CH2Cl;Sanguinarine;Butamifos;Cremart;O-Ethyl-O-(5-methyl-4-nitrophenyl)(1-methylpropyl)phosphoramidothioate;Dibenzahanthracene;12:56-Dibenzanthracene;Benzobchrysene;12:67-Dibenzophenanthrene;Benzogchrysene;Dibenzacanthracene;Benzobtriphenylene;Benzotriphenylene;Dibenzajanthracene;Dibenzo-1278-anthracene;Picene;Benzoachrysene M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl Multiple NA;InChIKey=INVGWHRKADIJHF-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA 313.0767 274.9 4;4;4;4;4;4;4;4;4;4 313.0788_42.8 0 386971.3431 0 0 0 0 424243.325 0 5349765.52 2870716.238 0 0 0 0 0 2839739.804 0 170763.6569 0 0 395483.9405 4204845.665 1347407.68 0 0 0 2898699.524 290703.2509 0 0 5305604.398 0 2456152.11 0 2429042.195 3216400.306 4524744.265 3581504.974 3794298.876 0 7610728.096 0 0 0 0 0 3606539.803 0 0 0 0 0 0 0 0 0 0 4955799.948 0 0 2327407.217 3913864.938 7463428.736 3052731.255 287175.5532 3652877.597 222424.1952 3661203.57 2770918.231 481992.5363 2351352.354 1392956.185 250219.7876 315841.3092 1760742.632 4258810.174 3141056.778 213980.9493 250844.0694 4270191.102 497996.1599 601985.2154 172769.7471 4938678.129 276110.8708 326004.9462 6493143.457 4959693.403 3652813.878 5192010.297 260015.1881 309519.918 182498.693 673092.5601 306220.2542 2327876.308 166669.024 0 1768536.631 1002365.694 232995.0351 422212.5471 3736520.102 67262.21309 5179008.031 5550709.999 6489410.902 3261405.839 0 2688625.872 300093.6571 86801.94225 3956483.78 559601.5765 2927618.079 3324269.161 129056.4156 448027.4381 6520931.955 142663.8798 156978.8494 100132.0942 5782681.056 1087183.547 343618.7953 2442204.933 2482717.37 2723152.739 6356902.687 310192.493 3745921.464 3056779.981 4353181.28 3840512.177 255640.1518 5230854.632 248050.0031 3704219.819 2264486.743 4638500.497 89049.18929 49173.73116 421326.1063 698158.1023 499009.4595 2646185.082 293252.1898 340073.3309 272701.1681 477262.4923 848681.2503 558458.959 2554609.125 455302.0095 496204.54 6274638.889 650391.7065 3086152.163 643608.6746 4525888.978 537222.5145 3418307.532 220704.3601 2742145.091 3497589.722 422401.7107 1919140.45 436786.3398 239392.9945 4131979.58 679698.7642 5140151.377 3655076.09 0 680947.9313 0 0 7211890.333 6241823.866 1824282.99 4523245.836 3525639.769 3249776.766 3763085.302 4237761.169 232476.8201 198374.0144 0 3186896.456 0 0 313.0788_42.8 C00896;C11022;C11023;C14325;C19339;C19340;C19388;C19389;C19500 Tos-Lys-CH2Cl;Butamifos;Cremart;O-Ethyl-O-(5-methyl-4-nitrophenyl)(1-methylpropyl)phosphoramidothioate;Dibenzahanthracene;12:56-Dibenzanthracene;Benzobchrysene;12:67-Dibenzophenanthrene;Benzogchrysene;Dibenzacanthracene;Benzobtriphenylene;Benzotriphenylene;Dibenzajanthracene;Dibenzo-1278-anthracene;Picene;Benzoachrysene M-H2O-H;M-H2O-H;M-H2O-H;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA 313.0788 42.8 4;4;4;4;4;4;4;4;4 313.0944_238.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 458387.4223 0 0 68300.60249 432363.236 296949.2607 324721.0692 0 0 0 88531.95296 0 84085.76108 0 131726.4551 80743.90968 216011.3145 0 0 0 0 0 106171.9106 62178.09305 283906.467 0 0 0 0 903243.6324 0 0 0 0 0 0 0 0 0 0 287392.4035 0 0 525322.5947 1116288.924 0 0 283526.4827 55961.63776 54429.63325 241266.8789 106524.5582 100465.2813 368399.4505 476816.3688 92607.85874 504388.7565 97171.24588 191290.2078 113490.808 394484.5667 131229.3108 134482.9223 183069.9961 203125.9994 548996.4352 183833.3307 0 235300.5565 258551.8953 214544.8297 146268.2354 128827.6793 47134.04145 71690.6415 665319.8182 0 782719.0517 0 0 0 0 0 0 143755.3016 260072.8214 598999.2321 216522.4081 679999.1857 158431.6604 207797.8109 283865.9877 0 0 0 0 258918.3985 111338.6641 0 0 0 591981.4833 151927.0766 324675.6877 444707.903 394478.0174 39275.47401 281943.4037 270512.5951 460006.8807 134279.5959 146267.9856 235668.9332 509324.6493 476482.886 449488.1891 38348.68385 191543.8863 60522.64423 392626.0233 300571.2119 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147291.9297 0 0 0 0 287796.9736 0 192922.081 0 189343.4939 214482.4979 0 0 228283.9743 0 236651.8203 0 214358.1374 0 0 590370.4721 0 0 0 658788.9845 0 0 0 0 0 0 342158.9171 0 313.0944_238.4 C18613;C19808 Pyraclonil;Glucovanillin M-H;M-H Multiple NA;NA 313.0944 238.4 3;3 313.1178_78.1 2212845.752 5111631.521 14890220.65 14985771.32 0 0 0 0 91005.53284 0 232270.8666 0 68838.09887 0 0 0 0 142172.9438 0 0 0 116398.573 472891.3383 1874458.632 0 0 0 146197.5064 326820.0514 0 0 131829.7854 0 739797.6851 111678.8206 0 0 0 136846.2963 222849.6257 0 126623.6561 109623.7298 577615.8169 0 0 16053261.3 13446450.35 18826457.36 5332432.796 19867153.55 13065538.78 0 0 235125.7216 0 511015.978 0 0 457707.8772 0 2578322.843 911602.323 0 0 0 0 1157885.03 523709.6024 325028.7873 0 0 0 0 387058.6641 0 3047986.238 829177.8854 0 352747.7833 2484445.795 509963.8374 0 292126.9853 487489.716 0 284021.4478 460218.0043 2781332.979 366164.7099 397002.0685 516323.0989 0 0 18586543.02 12371112.12 9587257.68 9645955.8 1447697.82 24314005.49 0 0 2093994.256 5018023.995 1854174.893 0 4801661.397 0 0 1716185.058 1036164.063 969321.574 0 1317683.076 825670.578 2831195.345 859214.5635 769643.4503 910591.0674 1787932.267 0 0 854491.9563 2123908.614 5390846.647 743373.4859 870265.2554 2672596.706 14960080.1 3779023.119 800935.0303 1953676.34 811668.5642 0 957988.1779 660020.3287 0 1627557.421 950177.6647 791810.9727 0 0 9885505.686 1628467.365 9317366.678 12068800.47 7883661.757 15275355.01 0 0 0 0 2151592.768 0 0 0 0 0 760894.1729 0 0 0 0 0 0 0 0 0 0 0 0 311893.3484 0 0 780330.0352 0 0 0 1009214.379 0 0 0 0 0 0 0 0 10955039.32 13427011.26 14243948.89 1904017.512 313.1178_78.1 - - - - - 313.1178 78.1 4 313.1329_19.5 109110.1783 0 0 0 138019.2671 461749.1303 0 0 440348.7042 71125.76103 44040.66482 573932.7271 647151.6974 55449.20565 0 247988.2237 174417.6123 0 24107.15647 70326.41797 191325.8818 315732.6934 641681.0781 224030.8313 887388.1502 843136.4875 431992.377 305695.3975 424497.2986 274644.2479 424369.6056 197584.0063 665082.2876 453326.0456 425150.1246 791676.1825 902172.9888 1402565.624 439231.681 588288.6878 1092916.541 1606253.916 630175.8942 876178.7174 1342835.156 1381699.258 0 0 0 0 490847.5394 529274.6509 224064.106 203884.8914 0 132810.7173 224072.0513 176871.8067 173428.7438 423081.511 186792.7293 233007.1462 343563.1696 312512.9585 444872.7037 290496.8529 220126.907 493977.3743 415596.4324 541735.3175 354926.7743 295489.2481 350968.4897 311960.7605 405511.4089 434503.7887 312294.4629 354181.7502 268153.4622 337777.1616 386705.2022 321787.5619 541114.0566 969294.5364 374981.9201 2812831.147 352685.5901 361256.1182 386251.0981 672705.2473 382927.8259 675938.6766 809494.1886 845634.8888 1673684.014 1334884.125 593521.6778 244025.2142 571711.0833 671450.2019 148564.4508 110065.7284 218465.1467 71645.87512 1479592.887 166189.0494 400659.5705 157309.211 231174.8457 402837.8884 1088860.872 191542.2326 399304.9641 337589.2931 337491.5896 249594.6097 244219.4441 388985.7644 430880.8616 310305.8766 183208.2981 147580.0583 584774.8105 472935.7571 1439391.121 589441.6255 437658.3083 435830.7814 1426358.295 1703406.366 525202.4372 470899.5802 928724.4917 265216.8745 2369709.128 236137.7142 346260.1872 767917.1352 461344.9401 513374.4243 579629.1893 639820.744 700760.3782 722288.1151 368254.223 0 0 0 116990.1172 144516.7628 0 0 195852.1493 227697.2247 251859.9385 211579.1695 214420.2678 491281.1874 268315.913 377308.2537 307514.944 547558.5193 331182.7696 355526.0374 302547.4318 422093.7541 233689.5936 147562.3964 244453.0654 401357.4029 497178.6218 611528.9151 200202.4882 408348.8632 878313.4984 522057.0109 480790.8257 375480.5168 756481.6131 578850.4377 1091486.051 815167.5859 396704.6213 532196.1744 855279.4944 374195.0362 345487.9524 896944.4442 338580.3277 0 2667767.438 313.1329_19.5 C18770 Triazamate M-H Unique NA 313.1329 19.5 3 313.1644_32.8 1671.660974 4406374.062 7901742.434 7555031.962 40894.25767 0 28389.03428 38605.95357 23009.16654 25437.17866 44730.68438 63955.44487 149316.3087 0 29129.70857 25887.84176 29330.89305 0 21492.45976 43608.8314 0 44690.275 250789.9182 117448.588 0 74969.21734 27023.98586 104857.125 28498.68167 370614.3124 53156.65521 37784.21413 41284.06031 30631.87783 127329.1731 242731.2046 46917.96503 44011.69317 35415.95368 9411.781213 44584.20039 32129.85832 48202.19471 201721.8482 53298.21122 44126.02213 5975575.087 6959504.701 5834900.194 5330732.915 7706674.895 7947511.977 0 0 0 80491.186 0 0 0 24940.48928 0 29808.14377 56601.5701 0 0 0 40415.25361 0 17478.75882 0 0 0 0 52480.14845 48196.88356 20705.85709 0 0 0 71135.17218 30864.90833 30022.60598 48991.54978 12201.91202 33972.418 41710.39811 184047.7349 0 37950.53265 0 0 931924.9179 27817.39227 0 4685473.909 5892448.922 4432568.345 4761337.584 7508587.022 7702511.375 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 67030.07849 0 4668859.081 6012083.338 3966564.677 4733744.463 7625772.942 7497014.406 39906.90562 0 0 758329.4045 0 148832.5023 1137.021319 0 771418.8758 147735.3217 0 51653.80407 0 0 0 26521.22577 94097.01453 0 0 0 28487.76346 0 0 0 0 0 0 0 0 0 0 30259.34755 0 0 0 0 0 0 43995.07489 4866108.884 6944523.484 3453035.379 0 313.1644_32.8 C04655 (2S3S)-2-Hydroxytridecane-123-tricarboxylate M-H2O-H Unique NA 313.1644 32.8 2 313.174_222.5 0 0 0 280303.7717 0 0 24878.70818 0 161228.0394 0 0 493590.9952 214772.9731 0 0 0 0 0 0 0 0 0 129217.9796 228445.9657 0 0 0 0 0 0 0 141511.8539 0 0 210046.819 0 187265.5814 0 0 0 0 0 0 405949.6556 222598.5617 260346.6703 454394.2872 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108527.3052 0 0 0 684115.9952 407209.4365 85564.29884 0 0 0 109024.902 183837.8385 36620.24934 0 0 109669.2235 0 0 0 150513.0658 0 0 0 0 0 311329.9692 0 0 0 12491.31862 172846.9223 0 364062.3607 389400.4266 149659.7958 0 271655.0647 208008.1675 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147494.7272 0 0 0 0 0 0 0 0 0 0 0 186321.5546 138280.7488 0 0 0 0 0 0 0 0 167245.7766 0 0 0 0 0 268740.8064 189611.41 136334.8205 0 145763.238 0 0 67863.62103 0 0 0 0 0 0 4960.358892 114948.0711 0 0 0 48820.11168 259822.3588 0 0 0 0 0 0 0 0 0 0 0 0 0 264477.7719 0 0 0 0 0 220800.3332 270607.5037 0 0 314121.7045 296930.6316 247542.4565 0 313.174_222.5 C07425 Pergolide M-H Unique InChIKey=YEHCICAEULNIGD-MZMPZRCHSA-N 313.174 222.5 3 313.1897_251.8 6521113.694 637637.1565 773524.7688 858534.9381 480065.7207 1259303.019 1780562.056 2556805.185 4367306.651 5013939.555 5357640.049 5682296.953 6477659.116 4304088.815 4513365.561 4766692.987 4457739.95 4530546.953 5074083.741 5243531.884 4802043.686 5289930.337 5363352.691 6014439.903 8134507.274 8098621.635 5252094.949 4912383.369 4405297.274 5802888.655 4817129.408 5741370.64 5832313.73 5527081.982 7052043.861 7717261.79 5927549.063 6292650.232 5107113.059 5323831.763 6298610.319 7514443.124 6983895.455 5838527.16 10010835.45 10032969.77 1938353.304 1821453.707 1020943.957 909878.81 1087537.952 1272821.13 368753.1976 468257.9983 1574764.66 2293518.126 3550680.421 3584174.32 4979226.301 4290414.467 4282667.758 4970321.938 6533572.33 5286801.041 5789149.119 5037506.447 8291094.214 9141225.449 5253081.002 5440929.481 6379281.875 5271196.411 7017274.033 6715924.664 6516617.053 6083735.336 5327757.27 8800951.709 5689536.36 7746647.123 5971198.177 6507831.026 6693521.877 6037596.151 5196421.013 5859745.254 5648393.642 6937925.638 5450178.011 6133475.112 5313494.924 6358301.295 7917067.289 7953034.174 1067914.061 1042986.708 838928.5952 0 88171.30177 894702.3981 0 0 342704.9174 1292620.958 2155474.498 3351810.636 4668668.704 5143154.536 5299595.54 5638445.23 5059953.763 4634657.437 5810788.19 5297802.826 4961134.958 6209379.399 5093682.251 5615094.973 5799935.103 5946699.871 5942449.797 5948131.299 5608684.038 6128720.973 6034547.448 6177697.823 5860649.963 7164852.702 7865739.226 5851222.969 6302417.616 6630843.342 6473429.759 5564156.58 7293753.209 6215085.292 7363529.966 6411330.729 6642101.923 6933082.253 7666056.229 7526391.814 0 0 0 2304742.967 0 0 801918.9433 848137.8108 1089766.735 1401653.628 3031228.62 2529337.92 3121553.442 3776747.241 5572839.238 6944744.66 6370822.005 5616205.267 5234273.425 5108262.911 7806191.699 12100694.75 6180230.984 8452572.348 4876620.507 6608589.07 6810004.229 4591786.375 5176185.072 4417665.212 3762134.602 5035923.065 5992141.53 4997133.426 4406097.622 6174597.607 5142498.378 4629576.868 4453057.12 5535770.683 5136412.864 6458291.873 6745256.198 6944278.768 6778159.941 0 0 0 0 313.1897_251.8 - - - - - 313.1897 251.8 4 313.2186_240.5 0 755136.7903 1311219.304 1433235.513 0 0 0 0 218920.4318 0 0 0 0 0 0 77595.73409 0 0 0 0 0 0 0 0 0 0 0 0 0 809543.394 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1182427.803 1297115.939 93546.12342 0 610260.0869 850848.6695 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 716427.5431 757166.7022 0 0 631353.2069 1155016.342 0 0 0 0 0 0 0 0 0 0 0 0 0 0 568638.4723 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305296.4575 330329.5193 0 0 709441.6529 700806.7672 0 0 0 0 0 0 0 0 402258.0879 283272.8406 476862.4742 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242482.7693 0 0 0 0 0 0 0 0 0 781226.6593 986956.4462 0 0 313.2186_240.5 C00410;C06392;C06972;C07578;C08998;C14661;C15158;C15260;C15342;C15402;C15468 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 M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=RJKFOVLPORLFTN-LEKSSAKUSA-N;NA;InChIKey=CYQFCXCEBYINGO-IAGOWNOFSA-N;NA;NA;NA;NA;NA;NA;NA;NA 313.2186 240.5 3;3;3;3;3;3;3;3;3;3;3 313.2281_137.1 394758.6545 909535.3307 4437292.643 4521018.225 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 361092.2602 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4413795.757 4399914.499 992094.9524 230973.8474 4369260.051 4470859.99 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 4012852.082 3971210.115 189457.2498 136754.1932 4081040.84 4001029.82 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 3752844.646 3743642.167 63375.44858 764994.4429 4356957.262 4346987.923 0 0 0 0 0 0 0 0 658754.6211 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4445033.315 4395971.315 752470.1778 416462.0184 313.2281_137.1 - - - - - 313.2281 137.1 4 313.2367_211.6 17510444.28 9876177.711 9393362.283 7186505.743 1881355.782 2010083.094 2172383.709 1612762.97 1811149.151 1871957.089 1909228.224 1938323.664 1857019.353 2020724.598 2215028.325 2362075.493 2349548.966 1806499.561 2610418.073 2973299.659 2509247.272 2307168.323 2017979.405 2366776.161 2025275.556 3407067.294 2471133.579 1406561.056 2052394.826 4259953.241 2300440.629 2726330.666 3016355.427 2976763.019 1799025.299 5650555.401 2778402.157 2673443.037 3007061.421 3554343.43 3811192.83 2607538.802 2882729.633 1899996.634 2451634.978 2394681.407 8167413.824 6989474.656 9254703.047 3481543.022 12135353.63 12262095.63 1243483.436 3087537.186 3325634.877 2025336.763 3107983.307 4552771.432 1067033.404 4039540.218 3123613.806 1335601.301 3336615.732 1546595.033 2775755.336 2788027.808 2659989.749 1380228.634 3300149.161 3077285.796 3196071.007 3079741.046 1908117.134 2092688.378 4219252.955 3004758.825 3696277.176 3996260.273 2935846.516 1480729.011 3184995.942 3099540.803 3145960.802 3430962.43 3651758.719 4342621.596 4027489.274 0 5001959.509 3404514.39 2961765.067 4719325.363 4093716.584 1980172.164 9624652.431 12577264.83 7608700.305 8859057.078 9094601.419 11320987.53 1299920.755 0 2025357.975 4219011.596 4249176.727 2580520.099 4068889.82 0 0 3464610.899 3007520.393 2305126.03 3203378.167 3569738.162 3521766.757 4206706.042 4557006.277 0 3663791.138 4933611.425 3023378.792 3080029.469 5184236.554 3280843.992 3521212.42 5181615.894 3854951.267 3512154.116 4079676.575 2480190.272 3174417.059 3109370.794 5818262.78 3942922.534 6089430.924 3444036.496 3088487.538 4272461.811 5676013.348 4356305.76 3637186.551 0 9454804.492 6693477.982 2757347.735 8114345.17 7505795.093 8816146.514 332560.4762 1873340.291 2551980.405 2494957.316 2209607.059 3010449.697 3610664.719 3792773.83 3483518.526 1114831.664 2521264.904 4432284.064 1900525.635 3441048.16 3326744.507 2601347.608 2282770.819 2565433.379 3253709.856 3373784.032 2067738.908 3946032.182 3622738.177 2854119.293 2746865.921 3682461.967 2741763.978 0 3564601.407 4301827.108 3605813.564 4222509.213 4239720.839 783269.8521 4035452.905 3163958.652 3662971.521 3132805.295 3281585.144 10501392.26 10162927.86 6987784.064 13832062.08 313.2367_211.6 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 313.2367 211.6 2;2;2;2;2 313.2559_175.9 130849.5583 332882.8326 157226.017 191503.0358 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152302.4461 160221.2255 139668.6065 78275.33769 201985.396 225527.4639 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188694.4176 179502.3444 247690.2793 378358.8466 135153.2012 138661.899 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 130304.6346 131320.8952 170083.2781 112206.7967 160088.8974 141224.4372 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 509381.4068 0 0 0 0 0 123567.779 141442.2869 253027.9734 145567.59 313.2559_175.9 C10167 ()-Prosopinine M_[-0] Unique NA 313.2559 175.9 2 313.8793_158.6 317214.9813 0 0 613890.6472 0 0 168565.7182 383550.1005 274140.7269 0 198852.6281 0 209772.0307 267519.6371 177351.3121 0 243537.4308 180942.9916 216158.9084 229197.0918 355805.3119 240229.8435 303714.2889 304514.6071 214891.1252 196640.1625 268077.9093 215469.2215 532266.35 215068.423 191067.3519 228224.1121 149046.9722 118155.9069 151522.7467 201293.8702 199903.785 292921.0251 269849.6084 317337.9227 279868.2934 147952.9696 0 575767.462 0 438331.7656 0 220578.2441 0 0 149182.0922 187769.0771 543247.9154 0 395910.0129 486438.4598 512426.6582 537470.046 293638.0208 383955.5467 421642.8996 186713.6841 340557.8296 557170.0145 483374.7207 0 446958.9351 409496.1618 317151.1151 388534.87 348649.5259 406936.4792 365439.6777 363282.1372 0 189265.7493 295165.425 223822.1206 284826.3562 272261.979 379328.9434 0 225918.7226 0 413566.7006 387030.8431 522862.9134 359750.3268 0 341472.9588 37250.8116 357362.6906 380250.114 327815.3647 107636.4348 0 189590.4048 158204.5589 114340.7532 0 122698.4416 358774.2267 322437.858 388835.963 322582.1573 476925.1183 512780.0473 347794.2167 527820.332 295271.3917 276624.6854 0 240033.9361 291809.5347 551501.8639 406365.9412 348577.2527 501116.4724 239441.354 371104.6554 181007.0321 507147.8651 272901.2859 0 246633.5072 271943.1809 444929.4 322086.1284 279537.4624 307464.1525 466062.3515 91356.31427 336655.8489 444236.0206 310684.8918 457869.6524 504209.6235 360183.7975 353097.7467 387401.1929 0 181847.8939 307493.8612 103225.1974 251645.2555 164836.7479 187570.5981 325771.7578 316071.811 233196.2239 312994.3991 302538.7464 239589.3962 329692.0379 243102.6195 180341.0725 230387.9367 204851.1907 267856.0283 271897.392 291046.1325 310243.3963 267256.6754 335306.1413 324282.1368 322568.32 172853.2051 379594.68 327883.6456 194088.2237 291212.3698 281028.313 180854.3863 321905.6172 251106.7211 232180.6038 288478.2154 240661.1775 295233.2908 199322.4524 152242.2502 255289.1619 308946.0714 288333.7686 268524.7965 265144.7877 362259.274 1034476.213 154812.9754 157681.2428 181025.1165 313.8793_158.6 - - - - - 313.8793 158.6 4 313.8888_21.8 1312224.693 507355.0078 422313.6546 1167076.445 501789.5432 4048388.581 720820.6209 368572.8273 540176.2865 1049401.577 4606791.091 3102865.944 2239541.711 1213227.367 717890.9643 515813.0913 2517319.468 862390.9299 1331618.46 441902.7898 947097.1043 385638.1261 798507.0496 815071.7264 1650729.787 2577571.448 2668969.425 1026137.248 539695.0418 2327196.92 452437.4367 1045662.733 1258501.648 1123332.482 461870.7642 2727360.935 750936.4313 1113609.476 452324.6067 1117519.773 465462.9295 593031.03 682752.2546 430495.9177 3794597.264 3156313.29 841009.7592 2014232.132 256600.2916 247532.6487 2327431.677 4245744.416 3719889.293 2119851.455 0 2665257.427 0 1549839.443 0 258943.9529 2289705.151 1083018.795 0 111011.6609 219966.7958 1252689.593 2485006.075 609276.9714 3215086.158 1790029.559 2617548.858 1894090.577 2587657.759 142218.1525 2194236.535 1810520.28 0 1238560.205 49189.83363 634906.385 1142136.771 1665535.228 1276307.605 876250.8203 1747296.473 2401503.149 3005987.719 0 1939585.395 5007377.334 0 3471951.523 416655.4651 752774.6442 392737.3676 781819.5733 806082.5909 483547.4974 656589.396 657604.8002 2797648.133 2127117.16 2566455.046 1241751.201 3127508.819 158958.9958 870507.1527 251180.262 823549.9536 3621514.246 1581311.472 2013467.104 1145237.527 658750.8412 388751.8946 1209498.559 329403.5973 1392173.932 2283871.817 410816.8457 1877170.566 1511924.33 751358.8714 1081401.657 3179491.577 3008930.986 1089275.889 385564.3568 1106227.003 862103.2479 2900217.417 2838834.749 1288052.049 2184264.029 1343049.35 427408.1149 406590.1515 1369430.857 399438.3806 689980.5574 1575315.638 664948.9634 773516.4558 781478.1749 1154619.228 731761.6719 2774989.452 1038895.117 1425523.854 1605193.255 633579.3005 1208704.265 541139.5972 820230.5893 2057181.326 635560.7491 819260.2729 827133.9328 614767.0293 1136633.318 951871.5564 956781.4467 1743812.68 577290.6581 699280.9383 648913.6613 403778.5993 1195589.044 405060.007 3863184.746 4032920.494 527775.3663 420054.8085 566676.1716 922670.4855 3790621.953 573479.7052 1428368.263 1111298.593 1126608.43 649673.7254 2047767.302 3135728.335 2179087.917 2350547.528 1966616.745 1237758.536 1168340.611 1711361.787 1736966.959 615358.6856 313.8888_21.8 - - - - - 313.8888 21.8 4 313.9079_165.5 332007.7158 162640.9625 250178.9606 228164.3058 504958.3945 555819.3031 954911.3275 923895.2676 791753.1249 700482.8369 685836.5423 686801.6363 739686.2626 775503.5824 968208.0631 704234.1638 870795.6472 1092675.805 850316.3692 963492.8837 817842.9428 579281.185 1062746.303 851801.8773 669847.3103 573286.5939 884528.7857 824885.3976 766863.2598 519514.884 894671.998 823627.7129 787142.0283 760622.6359 766012.5948 489057.5191 808225.5246 583541.9591 451661.7823 376892.0357 396527.6842 291565.4355 256660.0302 277954.5891 278348.7796 330728.5111 157684.7165 175668.9037 186144.85 280724.9783 298910.7626 0 863888.11 917591.1438 816979.2157 765338.9757 1011420.665 917191.7953 917019.2802 916476.5313 1096198.142 974155.2339 668394.6227 649025.7847 233320.2661 493758.5134 504234.1335 440016.8049 566097.522 678202.7789 602683.7567 623213.921 848916.6686 840877.5525 642665.9747 504581.3364 556956.8297 694719.0343 667295.6538 615597.619 585387.4897 646852.8333 632362.8697 579758.3703 639495.5212 510861.407 691092.3065 612651.8261 688883.0705 419348.8892 725264.6337 643858.1539 568161.6194 472278.4297 153514.8741 232058.3421 187768.896 395666.6501 182522.1917 231510.4053 801748.1457 892909.1738 611657.9007 628242 587721.2281 805257.1443 865965.9457 701872.5064 701653.1216 622854.6278 668177.5529 909960.4063 312971.6165 697447.7645 884778.6238 606794.9682 636285.7223 739372.8305 716786.0398 708050.011 1088099.681 1008241.309 868619.9805 849240.0278 538962.2397 572943.7248 403922.5215 536703.5607 537827.1117 612024.3138 338259.9078 672671.757 442256.9708 718032.8862 313101.2793 578851.4845 646421.4143 421521.9265 515292.4177 573686.9703 515027.3036 599940.786 310021.4992 451967.7857 207951.7227 520883.0471 392053.1903 430601.925 510199.9858 801926.923 409379.5745 920705.2707 903741.1925 1057086.568 750618.533 647343.5376 468701.0448 224083.3027 661846.7579 896769.0232 540210.7409 545111.0216 533391.7545 287852.3017 582598.4558 815374.0709 751032.0742 1148780.318 1170557.891 568129.7408 557825.1925 531253.992 789710.9882 554193.7672 346640.5076 513722.667 416598.5092 612751.4148 447799.1757 559377.4098 371826.7893 584109.8941 395833.6159 618993.221 642388.8849 455392.441 568523.4153 357157.3159 0 416974.4083 511506.4833 313.9079_165.5 - - - - - 313.9079 165.5 4 313.9158_151.6 404145.8441 216605.9046 194811.559 155512.9382 266163.3328 247796.5356 271038.0158 324070.4316 308909.6814 221428.0739 236293.8037 230498.4207 340172.8874 210283.6149 240519.2055 245571.1368 229178.1448 246828.6323 174751.108 196951.0478 243632.026 280322.1934 415502.9538 221003.7164 225226.522 252286.2758 308093.5366 326505.885 216603.6624 328586.8417 226637.6642 126103.6411 194924.1388 317913.4715 151873.0931 175285.4491 175704.6143 260357.329 274506.985 255756.8971 217611.6885 187120.4922 165367.5675 233362.7158 243394.8295 257546.7276 0 195620.3872 0 183614.8766 106030.544 179017.4701 181069.9551 184943.4959 157146.8135 173129.4162 307744.4526 40544.88105 331229.1179 207878.1671 94132.12662 338232.3486 160125.8146 113194.4561 299746.756 215770.7413 347403.579 362709.8809 322086.6662 173729.3734 424589.8054 387812.9516 291355.7497 185627.7908 235298.3274 357162.7754 260450.162 292319.838 257790.9249 229189.2367 359117.3327 360438.1578 360636.6113 274036.9332 344404.5926 337536.0625 411502.2657 182800.2779 229177.0457 287394.2737 196172.4075 263397.1867 368125.4835 343520.845 170242.3473 0 225321.2918 148749.7122 161427.1092 132031.2312 254386.6667 212057.4327 254670.6985 172193.425 303334.5027 375880.5705 395387.4702 288112.8505 251094.351 182118.9689 260859.0064 326698.2431 219457.8299 343718.9208 279023.3604 302999.515 285179.1132 244170.4856 326238.2248 269598.8826 288274.2108 364113.5379 267220.9418 285164.0151 254065.3616 213196.3909 385624.9379 147064.1579 225548.7083 222957.2718 272330.4478 199897.8511 300597.0398 300285.6428 290004.8233 210402.7822 344035.5078 310880.6903 335026.226 400652.9106 271375.7328 280225.0698 225943.6163 0 0 0 384332.4821 0 310385.9148 398537.7014 213281.4034 312097.4146 208508.1442 157010.4057 335883.9016 243169.2611 193074.4789 301084.1692 216975.1422 240383.778 207374.0178 219151.7484 372514.0833 252045.6138 203269.0149 231399.5496 391625.6403 279409.3721 261259.1496 115072.5507 0 248541.6598 219816.9498 250099.6515 312192.8798 207551.9649 286133.1759 186116.5945 269387.6281 164869.2905 357745.8104 88771.12892 139443.6664 496445.266 236781.4947 159169.0644 248080.372 177235.8504 0 0 546466.7309 313.9158_151.6 - - - - - 313.9158 151.6 4 313.9294_197.8 1242383.079 0 0 0 0 0 2152221.733 2594227.066 1749702.751 931205.154 2639086.112 2152134.571 1383971.567 2019312.886 2207498.44 2043361.888 1462277.475 2379639.994 2065990.141 1347699.77 2251922.545 1271577.283 9161648.56 1499959.561 5651388.562 5471145.253 3128584.541 690244.457 1712630.801 589649.3584 1449779.246 2431862.527 3393354.543 2555034.453 1582613.133 364724.8159 1837261.827 2332560.048 2918403.533 1003584.884 2192082.882 2314099.034 1246449.645 1117869.723 2461749.673 1838730.515 541563.5573 323677.3857 0 113353.3798 0 0 0 0 546246.254 301391.8485 1792291.886 1260374.262 879050.6036 1324585.327 1429739.573 1401473.406 1441656.965 8386409.232 7769966.206 2492855.69 2922234.36 1175663.14 2085357.185 3563500.744 1117069.931 725514.6634 7688526.178 7590256.332 684048.7281 712050.017 705965.1233 1529056.754 1146054.923 1049555.804 743284.0388 1095660.154 733664.6944 764297.1076 698559.1871 1440595.016 905024.2034 1168107.411 1348790.94 1788157.044 1296376.398 781653.9427 6610333.31 5854548.472 538221.3551 399900.0849 0 0 0 0 0 0 0 818561.0641 1260350.721 2749488.176 1180396.762 972107.0883 432913.8424 1250929.864 1452794.977 1012043.518 584604.3144 1310436.891 1483879.582 1968461.55 2198170 1304024.059 1414350.496 926497.769 9568646.922 8386419.881 2289201.308 2898959.995 1452511.467 2024503.45 2866289.776 2159325.722 1585821.014 1985960.778 1527365.925 2746757.294 1539025.709 799985.77 1415299.217 999623.3493 1913081.846 1742492.69 1965568.806 807830.8986 7904727.306 7714363.467 875749.7397 489378.9967 0 0 778626.0329 792020.737 0 0 0 1493106.382 2152822.39 146904.0812 1953457.656 4598208.038 408180.647 192388.0697 1297659.587 1030111.02 369523.5473 1827827.398 4206543.644 4355121.62 239910.9272 1435926.704 2263118.854 10226192.49 10564937.64 2701098.437 1468407.431 1460761.546 1802725.052 1206382.332 1994591.621 745469.3747 3043192.045 1974085.915 887715.0799 1708857.562 2403760.92 0 1135078.291 1697134.696 1831067.896 6318577.503 6314193.758 1173604.91 1002367.355 73474.2265 0 313.9294_197.8 - - - - - 313.9294 197.8 4 313.9905_26.1 2856863.938 2139114.489 2302219.152 2161640.523 0 0 0 0 0 0 0 2138196.136 3592712.896 0 0 0 0 0 0 5616275.092 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2037308.19 0 0 0 0 0 0 0 0 0 2167741.438 1936595.799 2623901.539 1976274.47 2033278.554 1985155.317 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 3382929.15 0 5827380.052 0 0 1440292.33 1401766.034 0 0 0 0 0 0 0 1848323.511 1741177.113 2004351.864 2147310.42 1950801.986 2009516.206 0 0 0 0 3659394.513 0 0 0 0 0 1310433.65 0 0 0 3266892.317 0 0 0 0 0 0 0 0 0 5583090.785 0 0 0 0 329508.2146 0 0 5811144.069 0 0 0 0 0 0 0 0 0 2213222.157 1922793.727 2262489.897 1973838.241 2078269.58 2230672.805 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 3799115.276 0 0 0 0 0 0 0 0 2033022.683 2249834.396 2018924.312 4025138.273 313.9905_26.1 - - - - - 313.9905 26.1 4 314.0611_35 0 3240847.189 5228318.372 5938238.019 0 0 0 0 1079845.714 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 0 0 4295555.872 5242332.305 4226020.864 3329231.048 5370312.882 5071245.487 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 0 0 0 0 0 0 0 0 0 2170793.532 4001874.306 2622095.211 3160793.265 5039916.475 5287243.086 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 3137981.9 4129630.022 2182873.736 2667754.301 4925048.586 6075133.352 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3446746.677 4360989.429 2983392.625 0 314.0611_35 C00341;C02569;C03190;C05308;C18051;C18052;C20664 Geranyl diphosphate;Neryl diphosphate;Neryl pyrophosphate;()-Bornyl-diphosphate;()-Bornyl diphosphate;Linalyl diphosphate;LPP;Chrysanthemyl diphosphate;Lavandulyl diphosphate;(-)-Bornyl diphosphate;(2R4S)-177-Trimethylbicyclo221hept-2-yl diphosphate M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple InChIKey=GVVPGTZRZFNKDS-JXMROGBWSA-N;NA;NA;NA;NA;NA;NA 314.0611 35 2;2;2;2;2;2;2 314.0669_34.5 0 76155354.08 121141020 129095601.4 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 101833672.8 115747425.1 92942004.55 85580024.26 117504846.7 118981268.2 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 58287809.68 90352140.94 64370128.78 79888337.25 114918827.4 110212608.5 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 77682306.41 96628987.55 70488949.24 84321010.48 109759226.2 120373803.4 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 87633010.11 107682479.3 81626111.86 0 314.0669_34.5 C11156;C12256 Triadimefon;()-27-Dideoxypancratistatin M+Na-2H;M+Na-2H Multiple NA;NA 314.0669 34.5 2;2 314.0761_191.1 966664.0779 734198.6218 1068627.037 773033.5226 1449438.983 1262341.87 1323572.856 349647.0638 292618.115 379088.8673 632956.7042 2415780.342 412429.474 627045.4288 2059204.543 416792.6304 2227343.05 485819.0197 503953.8531 1021812.755 381097.2081 512449.3663 551505.9778 1968234.578 1036972.809 822059.4038 357153.5545 552207.1895 341750.0317 870154.1 787250.8243 602755.8514 448440.7996 520770.816 510866.5448 750457.5899 1887734.04 484461.4893 641692.6565 730089.3999 694525.0762 759453.8112 622299.1674 622600.4736 229411.0117 323780.724 1075894.191 1331595.754 1800047.873 52170.54229 0 770363.3055 397707.0448 538006.32 592086.701 1080301.382 755431.525 759879.1893 649690.3062 2404080.194 471273.6025 816841.5472 585775.612 669934.3013 388019.8891 588083.9314 3083133.768 669127.074 441544.1516 701600.5418 812482.8618 740150.2454 1084225.44 1220669.958 643227.3542 1260844.384 829163.421 485390.2418 875043.1936 581470.3996 1012928.487 868889.529 782596.2004 969058.0131 758200.9949 736290.7833 504830.0041 801499.0945 883186.9067 792244.8556 566416.7008 872220.6786 395032.9706 1256297.046 1197518.319 1321972.924 1546388.966 606954.751 127822.5399 307567.6702 360272.7059 720897.9414 557768.4079 634673.8435 648108.8516 3244465.159 868423.973 1487037.661 609237.0131 847100.0409 316129.8468 498808.5753 1513214.724 306689.0436 682078.3083 718235.4664 583923.3086 659622.6027 457716.284 673744.1609 974114.2791 1359050.235 709008.4099 692035.7478 738772.8701 433225.5532 580373.8346 845103.9235 980943.8277 466368.3425 552653.2646 941352.9339 1090481.573 1275622.081 1221409.245 585194.4607 864887.7966 706191.2888 1031770.701 1210529.346 344167.0966 1085802.295 1525049.588 1898683.077 2148655.785 710936.9973 538428.7449 613602.7641 302423.0746 671697.4201 457148.0062 1126601.179 1244110.189 488206.2504 600910.431 424952.252 713319.0015 718957.5118 1368103.719 989609.2953 419216.4834 488915.8244 589043.5599 462849.5289 389350.8167 1698727.927 496819.766 1091478.364 1191660.892 496155.6706 348206.2114 527453.3617 538539.7015 3061824.717 1951614.06 1222878.037 1194445.765 426116.6108 766719.5107 1707497.603 703245.5169 1213309.2 443857.6037 760681.8307 477381.001 370750.9379 447560.2648 1169269.313 1395679.571 1582572.038 742825.2238 314.0761_191.1 C07953 Chlorprothixene M-H Multiple InChIKey=WSPOMRSOLSGNFJ-VGOFMYFVSA-N 314.0761 191.1 3 314.0761_276.4 499248.2794 826278.6634 2037778.889 864869.043 2263990.761 952908.7735 7649141.029 282274.6184 0 248759.4019 588444.868 13772258.32 349531.5718 302726.0027 7520401.518 385419.2768 10434780.67 842653.1665 579853.9954 1834501.796 371296.0974 446699.21 331701.1604 9569471.038 1739185.903 1175205.599 722769.6659 340770.0547 683121.6287 1256917.728 1265007.65 1050440.63 470636.3747 383857.1683 514112.4466 490056.8928 1819528.773 242966.9047 447759.0398 410231.507 613465.1541 332007.3307 357864.4262 304297.1623 0 0 947870.7804 837762.8883 1313667.981 0 0 0 0 470311.3616 0 1204846.122 0 1035157.629 1148699.57 8122691.271 0 4525545.046 0 1345950.011 0 691965.9583 23835572.2 3062945.56 1930819.008 0 1858254.063 1005007.214 889956.0079 2798532.317 1172418.4 1740986.617 3244467.458 0 4490514.963 0 5610843.654 1867653.126 1335306.636 1967912.173 1813901.818 2279312.01 3581397.179 7136698.524 577942.9008 2761787.468 3353207.278 503635.4021 0 1279472.534 1190406.157 572427.9908 1770421.011 0 571185.1489 1003683.513 0 3034428.548 0 943063.3068 0 4567139.883 0 4461783.28 0 5398684.762 0 0 6982285.685 0 0 0 0 2702094.919 0 486336.224 6543135.113 13167011.89 0 0 0 0 0 0 945427.2811 0 0 1663097.988 2320739.483 6319386.969 8083390.188 0 1524728.041 4401394.63 0 0 0 0 6555008.234 8991618.599 2950411.451 157123.8958 671745.2914 277168.8109 1028156.087 668822.0941 0 6068309.349 8496869.322 0 1043187.801 0 98885.22256 0 10818031.93 6310510.267 0 425557.2086 521721.1913 0 0 5954574.232 1074214.729 2145772.369 4352116.674 0 0 0 170953.732 21244109.07 13719960.42 1061230.576 4235922.512 0 7363.135479 11121868.98 0 4998420.61 0 0 0 0 0 1336591.849 1789393.649 377599.898 584766.2539 314.0761_276.4 C07953 Chlorprothixene M-H Multiple InChIKey=WSPOMRSOLSGNFJ-VGOFMYFVSA-N 314.0761 276.4 3 314.1018_51.2 377178.4054 676179.4257 1048147.868 947067.0995 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 822620.3858 881027.0639 958296.8181 619505.8092 1059898.131 915166.0437 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1097300.247 868225.8563 596431.1886 610128.838 1042906.056 881830.4856 0 0 0 227217.1905 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 413531.9235 0 0 0 0 0 0 0 0 0 0 0 0 0 817977.6706 946220.4083 647573.0102 421267.2227 892369.8822 964680.1717 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 0 0 0 0 0 883809.275 902899.8178 702731.3361 611911.8387 314.1018_51.2 C08528 Hippeastrine M-H Unique NA 314.1018 51.2 3 314.1201_98.1 0 2129736.016 1968991.01 2014309.991 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 2103034.087 1969562.381 2950929.327 1207011.427 2681188.507 2786419.222 0 0 0 0 0 0 0 0 0 215512.8388 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247600.5828 310980.7006 0 0 388400.0168 0 0 0 0 0 0 0 215703.5964 0 0 0 0 0 2543126.546 2537408.817 1899491.586 2427949.071 2912061.288 2942206.463 0 0 0 472178.0061 0 0 572815.6931 0 0 443793.7063 0 0 0 0 0 392323.2631 0 0 0 0 0 0 0 564977.3852 475094.4687 0 0 548850.5813 1681175.567 593825.3051 0 0 0 0 0 0 0 420276.8936 0 0 0 0 2703481.326 2712734 1129324.015 1980599.679 2287145.827 2191975.092 0 0 0 0 127148.9885 0 0 0 0 0 160504.4914 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104600.8502 0 0 0 0 0 0 0 0 0 0 0 0 2518993.453 2430934.567 2290058.363 655875.6707 314.1201_98.1 C17208 Neosaxitoxin;NeoSTX M-H Unique InChIKey=PPEKGEBBBBNZKS-HGRQIUPRSA-N 314.1201 98.1 3 314.1346_38.6 229036.9717 0 0 0 1982263.765 2624032.131 143817.1111 526645.4707 58488.9192 1095293.484 778483.8593 438990.9683 0 649963.7525 100489.4861 166481.8779 1307904.113 188581.7533 811268.7204 495538.7083 491546.7305 434615.3913 591168.5826 483765.8221 1336511.116 1358856.957 0 0 397360.9772 264095.4576 204805.8412 487875.0108 1010531.96 748729.0179 1620190.463 931384.718 584594.7095 599667.5556 437280.163 525561.27 733176.9687 780054.2187 530909.7566 511116.8044 1769982.718 1651916.283 0 0 0 0 2090358.758 1536818.06 727836.1462 992970.5841 0 354204.9687 524231.1945 0 0 0 0 284114.341 417477.0413 0 344070.4172 459740.1137 658668.6347 410445.1765 0 311397.5888 630935.0293 313173.6094 939548.2043 1262822.41 900183.7032 738865.3949 378860.1272 0 403206.6887 0 426898.7773 408939.9722 329743.561 2015465.318 328494.7965 176990.4065 0 0 381805.8407 1072498.996 545563.5026 348371.0485 2234677.152 1547012.793 1585047.786 1503781.803 448400.2621 0 486487.2891 1235368.681 860329.4848 1102405.439 523002.7913 595663.7152 185818.4363 232528.0943 690775.2791 0 530444.6154 1201600.539 696370.3162 0 688630.2588 0 1124909.399 1718805.13 519176.5185 620889.4309 0 233225.6288 916484.4017 947489.5168 1272865.039 286315.6715 1161075.155 0 607467.7283 1091253.774 403383.9829 91153.31867 437676.2915 0 1975783.41 631856.5832 1330421.953 223194.7482 336194.8865 792264.8177 524967.6666 783195.8148 1185323.931 860496.6762 1129843.353 2020348.499 0 0 0 0 942981.5327 965814.7788 491200.7091 336831.1353 91886.01162 549581.55 663123.4342 948628.6704 655085.8476 320258.633 307904.3226 0 2331291.09 308739.2753 741923.2567 373986.5276 250382.2501 405643.7475 1029711.771 1237940.226 1176319.974 574934.5973 717494.8214 1095370.195 660959.0016 426633.6069 909528.7911 968440.5835 604123.8504 430801.1319 1174695.132 223249.0912 2030352.773 1058969.436 355137.5186 1248137.575 803614.9557 1269007.655 1557810.207 0 0 0 0 314.1346_38.6 C17364 Clavamycin D M-H Unique NA 314.1346 38.6 3 314.1928_252.6 0 0 0 0 0 0 437241.5934 610320.6004 529308.8889 821517.3058 592872.9942 910964.5014 799743.3578 494040.5335 726301.4468 520929.885 573646.6771 484998.5102 514591.2283 573983.8971 522862.8783 534563.8317 539088.7886 664872.999 858373.7515 796651.4821 496366.6041 530324.2866 529747.0257 596116.6605 740187.8932 578625.6559 559668.2427 594494.7235 769923.473 823362.8794 600901.0734 603574.1234 655233.9883 453848.6412 595641.9776 721279.2771 723788.7008 650648.9172 1014905.513 1091207.876 3347006.123 0 0 0 0 0 0 0 0 596697.0574 710618.7558 467458.7698 464119.2481 321384.4087 371027.3117 463851.7666 746454.7412 511859.2525 526825.4992 601442.3109 865471.6722 1497074.827 483845.6487 550894.1137 640338.7067 500971.0092 839299.5479 882292.1183 651933.0867 526147.7096 462925.0303 1073579.946 517157.2769 1012593.427 581906.3456 721692.7098 681073.6747 682616.4181 515904.5475 600806.3153 578576.6364 721426.682 606496.113 722689.9508 578402.5554 715511.9236 1086875.887 1022486.61 0 0 0 0 0 0 0 0 0 214945.9044 407649.2378 110716.962 149612.9917 324668.4309 687257.1005 552656.3661 514126.6996 368650.6637 682565.2273 665300.4763 458296.8577 594899.0727 451503.7562 622174.9555 688421.4457 657050.3118 944252.0547 828664.9197 480129.4964 585519.9874 855380.5371 739003.8101 534978.6408 1197284.133 1390721.125 798023.7156 795333.323 772128.4536 682823.4528 445626.0967 1244188.882 869470.14 1101281.118 806004.4679 1122865.785 984167.003 1392033.694 1578790.383 0 0 0 0 0 0 0 796306.4722 0 0 0 913157.501 564157.1486 252769.8788 475578.542 897642.447 780515.4606 414322.8872 505207.4408 441308.1374 1089092.121 2096872.863 753665.039 1154530.613 346480.7925 903806.1299 905359.1789 1097154.115 599906.8875 423254.3366 814016.5862 415658.5724 650275.4483 463193.8426 422124.6745 662062.8697 941274.9334 462115.8438 401668.5305 526652.7478 416429.7415 636433.4659 892407.4433 904193.6046 872612.8415 0 0 0 0 314.1928_252.6 - - - - - 314.1928 252.6 4 314.24_204.1 1882211.782 1529078.929 1989773.395 911944.3231 0 0 328134.9053 384204.0312 396533.6796 0 0 0 0 0 0 313868.1288 0 296875.6636 349413.7183 0 0 380269.3242 0 298146.932 206642.9533 212426.5409 323902.9812 386220.1413 402479.819 453239.5193 421964.5352 339343.8728 409035.1453 340121.8185 281381.5176 493334.85 287917.9531 0 383881.0866 427106.9113 0 0 0 341689.4944 0 0 679010.2043 441269.6978 1011908.372 279217.9711 1510424.901 2203552.557 0 230153.215 574466.3803 344406.1025 372512.1027 313905.1074 249420.0212 405232.6503 0 367087.6636 914059.4266 0 0 391344.6376 123532.0789 277895.2668 524188.3165 295989.5659 448750.5654 419481.2383 490047.9082 197383.1967 306415.6481 698129.4151 346656.7654 0 317121.2143 287055.5105 404746.3582 0 194562.6006 670644.094 545214.9033 455277.1307 463814.6553 577400.4531 563492.5501 641733.812 0 357132.0633 479603.4657 277726.9643 1108858.81 946579.0312 1032636.667 994141.5113 1288295.356 956461.2393 339029.775 520911.75 394211.5996 608860.8874 412481.4702 395866.1238 401389.9021 579043.6136 515751.6967 176682.3771 174285.942 287653.073 457590.9111 604232.7465 523851.7291 564313.5383 282139.669 232135.1879 823241.704 477042.8092 0 198479.4682 913358.4159 385458.3083 423928.9041 381041.4234 931586.7898 964977.4963 802508.4377 0 453118.6973 461648.1578 232014.4702 816472.0813 894044.5258 822878.6078 481681.6386 613624.2069 659496.6215 626715.1621 1004098.522 0 1869627.195 704754.1302 1131349.132 608978.4265 625741.699 1380392.857 442409.926 264176.2976 0 687928.3515 0 308578.244 494317.3286 332296.231 609898.2699 670696.7158 355399.1456 911709.3642 429746.9427 655941.0888 0 377087.9465 517003.985 553938.0256 512889.7234 479583.5334 301011.3678 417395.4255 496290.6256 0 615869.1014 448047.1687 409476.6218 499459.4278 674364.1546 100711.3952 339289.6606 286542.4642 385463.4698 499758.0858 634759.0751 541226.7215 589082.7381 0 1104549.873 586587.8084 798570.9564 560064.299 2352402.424 314.24_204.1 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_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple NA;InChIKey=XEBKSQSGNGRGDW-YFHOEESVSA-N;InChIKey=CQSLTKIXAJTQGA-FLIBITNWSA-N;NA;NA 314.24 204.1 2;2;2;2;2 314.7923_29.6 0 0 0 0 1031916.73 945904.2611 846716.9107 923202.1305 1267984.464 1997486.62 1189256.658 951246.6176 1420133.578 1669974.258 1518667.672 1307616.061 902016.6766 844881.2455 1902564.923 1448388.23 1103923.949 1754422.03 3628821.451 920863.5049 1286862.162 1136971.225 1002609.385 1754422.03 1330641.234 1242373.707 1386826.56 1419156.344 1290418.744 1238527.759 1301270.902 2651772.027 1661843.324 1104590.614 1090748.756 948395.0534 1034815.69 1038559.986 1131310.815 1156442.31 1189523.573 1183675.762 0 0 0 0 0 0 1447292.12 3133056.511 1280226.316 1647081.793 1290926.485 1364489.177 1182110.56 1098435.407 829862.7472 1053902.03 1080978.471 1197075.536 1288937.704 3584167.119 1391335.472 1381133.247 1808168.787 1291829.365 1102149.161 1255954.764 890244.781 831587.9695 1225533.103 1378669.712 2059260.823 1375931.648 1087439.016 1066572.528 1595223.888 1202887.783 1439543.206 1274529.517 1183291.711 1095614.311 1251058.115 1064648.826 1163999.341 1534462.101 762419.9935 928545.7641 945556.3716 1051430.267 0 0 0 0 0 0 1551356.454 1467383.278 1706607.608 1235720.484 815838.9888 1084667.365 1016399.247 1493956.386 946672.8448 1181612.877 1229716.768 1853313.976 1393735.978 900606.103 1033279.209 2127639.415 1024371.414 814859.6426 1055217.5 837458.7678 1022625.844 1007168.256 842068.6037 1715261.686 2583931.587 3164452.006 1079844.797 728650.6373 1369609.478 2375719.236 1132222.057 1308117.937 1622454.878 921272.2978 1809153.231 927179.2111 2866527.408 1692954.14 627097.6313 900064.7108 897645.8155 893729.2115 0 0 0 0 0 0 1360190.31 368024.5583 1260743.069 1967386.298 537515.4 1185902.448 1263572.05 2395425.149 755334.6605 1551665.148 1851475.247 1559818.368 1115550.232 1467739.335 1362972.141 1331616.994 813130.9794 2455044.997 906036.0498 1456274.004 1127237.84 1427374.926 1104374.533 1187094.049 1595298.806 914375.4193 1983815.818 1661410.001 1244056.37 1168488.909 1743571.069 1232828.623 1411676.533 1320700.313 1286385.758 1362893.15 907565.0465 805370.8774 1019433.472 0 0 0 2745167.062 314.7923_29.6 - - - - - 314.7923 29.6 4 314.8077_55.6 1981774.823 427595.6424 532915.9775 458137.8205 3057953.932 2783337.526 2757717.185 2331028.556 1986169.234 3459799.769 3158030.631 2804582.494 2218015.88 2972190.321 2358636.807 2563055.253 2004052.623 2287528.496 2592903.945 2855182.1 2291460.506 1819520.383 1491714.377 1577911.259 2485578.154 2177021.407 2300344.056 2046139.563 3031740.223 2163757.895 2550719.754 2311090.053 2472896.542 2380976.306 2391857.628 2163773.492 2505160.452 2169478.268 1438358.257 1675934.22 1461187.91 1363826.897 2007891.052 1818696.961 1474793.405 1437424.97 405323.3474 326701.8296 427605.6198 0 0 0 1991879.821 2108593.832 2711996.466 2238364.171 2433517.023 2449867.033 2428661.988 2282581.754 2436328.161 2554724.648 1804390.804 1415884.804 2724392.267 2113918.168 2418285.159 2576455.077 2069402.647 2524293.246 2358213.742 2519655.92 1708855.354 1208998.237 2581126.286 2998076.263 2317837.034 2161908.86 2588520.614 2272493.127 2610046.575 2641459.033 2097225.432 2610078.511 2562889.722 2278214.326 2067877.124 2583394.903 2282579.807 2579663.466 2227323.309 2150185.661 2504347.332 2537357.363 0 0 0 0 0 0 1773285.547 1903122.395 2873904.837 2470181.467 2261378.04 2700430.831 2356559.933 2728458.028 2748482.939 1961816.204 1916742.236 1804833.101 3355426.736 2033643.521 2091266.547 2125516.653 2259392.186 2464024.254 2288414.23 2750064.796 1489056.803 1614526.481 2302083.13 2380418.757 1760623.864 2245508.703 2341299.79 2466382.109 2867089.37 1832881.628 2571169.901 2130725.093 2274613.935 2287953.068 2829506.614 2471509.493 2431367.95 2398148.098 3236429.106 2555059.958 2194373.083 1968351.389 0 0 0 0 191484.9635 136072.9763 1993162.066 2146613.598 3355715.032 2557885.508 2235674.65 2569762.906 2830230.533 2859082.097 2914895.86 2339158.327 2178877.096 2359773.249 4000431.157 3309213.523 2810100.462 2934364.24 2738305.555 2446769.069 2378932.161 2113050.038 2155780.59 1853361.671 927143.7322 1721010.399 1353308.057 1681098.105 1346207.756 2292234.151 1808220.466 1522948.665 841356.1546 1712473.519 2054184.822 1770733.886 1674735.283 1654252.504 1516657.259 2064858.836 2041824.03 0 0 0 1745250.532 314.8077_55.6 - - - - - 314.8077 55.6 4 314.8079_199.4 0 0 0 0 0 88343.1507 133594.2947 222348.8756 181356.8367 368725.0708 391599.6313 320985.9324 317550.0912 374572.1944 301864.935 431057.1963 310511.0375 304114.9925 314009.7612 294364.9008 397234.2312 520942.2432 268039.6058 290953.8816 445874.7637 462535.071 256429.7534 191907.1432 412363.6105 0 315410.4326 384693.4345 427429.3981 415534.6834 331868.6177 0 274446.0525 286119.0238 239223.3615 207104.8422 241260.186 354471.7908 404073.0539 312023.2899 323253.0108 318570.8675 0 0 0 0 0 0 0 0 0 159293.1935 179306.0964 222755.6174 252890.0606 310860.8146 272404.3465 343839.9862 288852.4315 268051.8231 255971.2423 150520.3281 245575.7968 200624.9588 374914.5744 364087.9253 252407.4366 345940.1293 260236.3105 221957.1824 306239.8518 399438.5136 351527.9597 314442.0304 374368.7882 348048.7751 401811.5499 451821.4373 267836.8286 447424.3764 345658.3288 420546.8354 344531.1264 352426.8064 255772.0385 432337.5178 338733.97 234232.5133 450096.6233 396262.9935 0 0 0 0 0 0 0 0 0 0 128990.794 309410.194 224502.8753 235245.8519 292452.2466 270775.5005 320934.9782 197433.7867 389958.1148 348286.7067 240939.4698 308998.4361 265162.1931 296057.3468 329655.1054 355563.4627 203609.046 279519.5877 323718.7811 337845.8929 324656.7727 439033.6221 296358.6222 310352.6227 444649.1479 369196.7312 389988.2867 313537.5346 277591.2473 280387.0302 436732.1261 311066.9872 404566.2024 305454.5672 357691.9138 309715.9065 373490.9047 359049.65 0 0 0 0 0 0 0 0 0 0 0 109396.4192 312562.4178 342233.9757 63124.00733 0 271514.096 314583.6192 446515.8733 492313.5145 475643.3391 296572.1561 290944.6318 320173.6615 307389.9158 236234.3593 263283.3934 329624.7425 405780.7067 210327.1126 0 192929.869 254832.2328 308279.0025 365232.9496 137129.3972 441621.0597 218334.5359 344914.5361 261805.8811 222091.1895 399218.5532 354565.9235 283750.1224 333977.0761 0 0 0 0 314.8079_199.4 - - - - - 314.8079 199.4 4 314.8127_85 164075.2745 311050.3026 128505.61 234247.2086 228968.5525 0 191079.8172 206478.3812 65319.45078 213332.5207 180486.2156 230374.4555 68766.11406 142226.3076 195969.3628 196384.9659 249962.7182 200865.5316 170091.0328 122494.6812 226228.0833 144805.1993 154984.1637 81039.09988 309144.7652 234973.6861 153761.0874 195207.4238 181688.3186 164868.9495 152701.6582 223725.3579 159904.8933 178011.5006 274431.1437 174204.2892 187383.8197 280513.2715 156468.5787 141550.4696 116749.5064 206229.1849 200325.0544 170337.4694 0 213072.0099 218309.4092 215310.361 313633.6098 350596.5539 200366.8537 227758.8809 205806.7876 210639.7655 198466.2945 195287.5897 238944.803 259495.0922 265521.3726 46234.36057 217841.83 235085.2906 177584.5325 150063.351 177214.9316 111402.9628 160342.1023 143255.6191 196968.3118 202572.093 185795.7859 224630.3263 126600.5658 185259.9334 201837.3567 202944.4419 230432.6477 146958.4977 148269.6189 198813.9117 145738.0591 240072.1544 136544.0657 177251.6856 214064.7565 145509.9783 191230.5675 226150.2927 184039.4948 161226.2591 233541.9666 100035.3316 178021.8019 144217.0622 0 112444.6121 298375.3174 176770.1391 180206.8133 181143.2336 140488.2587 187143.6081 218123.0232 196309.6392 190624.9297 276602.4901 129275.4971 211299.8052 113064.9691 294016.5395 208992.6316 150747.7593 171596.133 226993.3633 238085.4987 255481.1407 186058.3631 246286.9112 252854.7775 221709.697 151211.0739 186146.483 148577.2695 183159.8075 202004.5315 153419.5532 222836.0645 259498.231 174470.4068 121078.7843 222206.3013 186697.9174 192203.2541 183251.0605 167386.7456 179714.5171 230030.1693 220291.9465 208454.5131 173888.0325 83363.48765 67933.50575 86767.2638 120118.8654 257351.2398 389651.0012 118468.2913 0 172066.9183 185509.9647 178744.3492 193061.5116 271708.7609 234006.1857 196391.795 187586.3414 150928.9813 206785.6242 201840.9665 187315.4639 271836.9974 149804.3651 252695.6845 189464.9179 171107.4285 171221.963 227110.2258 167949.2981 181564.4975 141201.2791 212786.0368 75895.18969 140045.0429 179121.3293 0 103008.2434 218144.2131 177435.6346 214651.9652 213853.5615 194297.149 146475.1356 161874.0516 184833.8247 234372.9771 119156.2009 172948.9393 0 0 0 230763.9111 314.8127_85 - - - - - 314.8127 85 4 314.8598_34.9 12706263.67 32946057.71 28178839.27 28810918.88 7847702.011 7276606.906 8448126.689 8646942.2 7192891.567 7983198.603 7671415.591 7142491.991 5238491.56 6908077.246 7040255.868 6134530.301 6879504.026 7084462.524 6528094.705 6657809.899 8412189.323 8355260.373 7449843.111 8494795.433 7234604.97 8147148.445 7940715.777 7106862.931 7404546.662 8104905.226 7427611.267 7929164.038 6004779.585 7134261.239 7993376.707 6003426.057 4562953.602 8013510.734 7974945.063 8929577.27 8157546.719 7156611.714 9012002.417 6854499.777 7387652.19 7960739.216 30231607.84 29954927.76 33512491.03 33844090.14 29240022.76 30418259.4 7055840.563 8128207.015 8370277.603 7474755.262 8715465.102 8408303.148 7966923.617 5910253.079 7977290.176 8158191.87 8230543.255 9228983.467 8562435.605 8018444.011 7629869.078 7502240.912 7766119.896 8478799.572 8314804.748 8352752.523 7286599.481 7875712.859 7658525.572 7357460.372 8206100.215 7534917.751 6046137.452 6958560.402 6525342.5 8366257.258 4365816.703 7783848.629 7116584.025 5955215.038 6968870.28 8164504.801 9100401.294 6799553.112 7910505.322 6662954.304 7365469.427 8465885.367 30004581.37 28590118.47 33203829.73 31417251.78 30773597.95 30928775.2 8310047.141 8328049.469 7112262.687 7472253.237 6947169.162 7825007.35 7284256.267 8821566.335 7460998.557 5599461.936 7539335.634 7076832.697 7670341.978 7484783.177 8191349.426 8377508.349 8144779.825 8794417.904 8096330.088 8718255.932 8125092.197 7634582.056 5833430.76 7375189.475 7167470.595 5968124.736 8555900.638 8074080.058 6765908.3 5650626.143 7502762.763 7171839.137 8051947.133 5872549.062 6076681.461 8571723.107 7819306.862 7460220.57 8830233.494 8279111.962 7813783.559 7718905.766 30568673.65 30014458.16 32129305.35 31027687.46 29832957.22 29581363.31 7301771.088 7150205.16 7570129.219 6729207.642 9445471.389 8597841.755 7940587.535 6919707.157 7867931.958 6678279.346 7327289.88 7466646.473 7446649.697 7431760.499 6532418.131 6289981.051 7144107.077 6902395.513 6836285.376 7415745.829 7578786.687 7230349.941 7513034.7 6745576.181 7414286.568 7011650.782 8239841.634 5381093.413 8407902.178 7751081.489 6492838.36 7439219.747 7466648.448 6428457.413 7822496.053 8549992.622 8332924.556 7697799.548 7581653.856 30087811.68 29402563.55 32091809.42 10281247.53 314.8598_34.9 - - - - - 314.8598 34.9 4 314.8717_273 960815.0075 0 0 0 0 908414.3354 1897627.874 3043385.967 3376111.535 2452790.898 3808724.235 3263002.812 2308221.159 3368533.118 2740123.609 3096007.841 1783815.605 3510773.528 3416432.656 3018912.378 1802110.049 3424022.804 1864333.56 3437387.116 3088740.56 2973444.111 3436848.913 2929508.621 2491277.324 3344115.947 3601817.87 3887083.233 2698338.977 3363620.861 2228696.38 2849477.199 3430577.601 2872888.066 2968644.41 2858622.745 2673156.256 3699095.26 2507454.984 2870546.449 2116450.402 2811278.168 1806653.636 0 0 0 0 0 0 0 837437.3687 2734057.249 2721880.665 1761866.222 2182520.577 3043587.213 2304972.789 3353829.156 3025348.993 3628644.388 3901553.061 4074607.295 3802330.283 3798131.364 3721763.092 3843022.477 3865159.743 3227720.251 2759444.363 2600940.793 3478297.705 2626602.177 3437359.65 3493767.276 2555543.93 3033432.578 2896107.032 3139485.789 3585695.608 3778683.132 3156419.3 2923390.184 3495077.948 2977353.234 3146593.297 3343763.606 3330148.685 2787845.636 2213457.265 2012121.707 0 0 0 0 0 0 0 0 0 1893906.896 3196155.672 3060620.074 3409920.678 2786372.899 3000684.454 3063710.567 2181785.785 2846152.942 3211987.356 2989123.062 3092069.117 3211283.204 3692780.15 3679910.931 3386353.445 3528088.665 2327092.817 1491154.305 3710734.016 3752396.107 3313877.588 2743177.311 3505594.676 3007369.447 3595086.474 3288767.133 3416120.705 3544556.436 3974649.433 3830497.082 3460314.181 3266282.869 2455837.273 3302361.168 3502052.44 3264048.461 1461883.759 749460.417 0 0 0 0 0 0 0 303417.7041 814140.2357 827846.2161 2855741.181 2991608.59 3434532.244 3617713.706 2475602.085 3174573.254 2682984.929 3495395.906 3431585.257 3439258.061 3483352.782 3358596.328 3028039.261 3204492.881 3594655.57 2159115.415 2905201.008 3066312.723 2593226.049 2714129.269 2993301.576 3212848.4 3714225.677 3617480.075 3338992.503 3541563.349 1997602.083 3665971.038 3597798.148 3423961.266 2990289.954 3942681.127 4001270.756 1538002.739 1145307.135 238315.3491 0 234265.0095 0 314.8717_273 - - - - - 314.8717 273 4 314.8721_19 1165324.584 0 0 0 1176113.985 1096464.419 0 0 1038989.078 379226.8766 0 0 492096.4395 0 454733.9887 489058.7398 360314.249 0 812671.7196 0 805650.5183 546022.4308 0 602638.7456 894995.5094 1054104.581 322836.0971 607178.3766 0 0 0 0 582081.3341 803907.7705 0 821323.6515 0 0 0 597678.8795 578311.0881 526371.5265 895726.4183 714167.2399 1188658.55 1420663.818 0 0 0 0 206505.6692 0 240059.0901 232669.0375 284521.5603 252721.5032 266967.6514 220176.2532 260107.2885 235408.7019 247231.5059 239324.5656 1235228.314 395536.1116 332443.8169 293416.4014 289541.6112 284498.6231 683467.5853 260537.7615 255874.0376 242862.7654 181920.7018 249352.3988 249337.9963 667813.7318 227956.772 278317.3086 251777.8766 236984.9691 219367.0493 234061.2735 229513.836 229140.9728 256980.3585 1247600.011 264632.3222 246511.9173 216040.6188 313550.4809 252115.5338 1186149.594 1387932.599 1237894.899 0 223760.3274 248565.5987 108036.6392 132757.9246 158864.7893 145935.293 164930.4744 198847.3368 899401.3677 172169.2244 171231.509 165563.2297 164696.9663 163473.0746 570804.3239 148741.4412 159114.8713 816928.455 147091.0474 171557.0944 174670.0442 152786.2134 171443.2869 202930.0448 185840.1272 165244.2738 175398.1916 172742.3136 169163.0843 1014138.171 1942981.326 201917.931 1318644.843 1069042.399 1258057.603 165197.1303 190679.7108 172804.9262 190414.8965 1335363.505 140133.6856 201582.4013 193759.5128 195279.1567 177999.1916 1316548.427 910230.7646 163806.7628 178036.0225 130303.1434 101287.7347 104311.1396 80890.48417 112538.8425 141907.8929 123882.5243 107592.9926 120479.1862 104789.1956 138111.188 449779.7515 128737.8444 112931.9173 118338.5933 212461.8909 693325.4815 725205.129 394762.7194 995142.6455 820697.4715 1104175.333 154745.9013 126779.4794 153115.78 468265.3622 550761.4151 180787.2497 201128.1382 1081677.79 162209.9411 153123.6648 890947.7565 184720.0415 133575.3506 160618.66 499084.3503 161158.0427 295015.7661 1581227.325 507022.0656 667963.6909 983712.2303 147353.4092 117621.3633 133518.4044 1843897.047 314.8721_19 - - - - - 314.8721 19 4 314.8838_119.1 3891197.806 1441543.328 1620227.488 1621432.624 3475741.785 3374310.375 5549124.117 8139672.351 9361916.282 10183375.85 5940312.179 5241993.147 10874107.71 9428964.049 6438207.875 6975435.167 8609061.249 8812632.905 6172581.752 7162913.867 7820409.627 10658272.43 8541474.898 12034745.34 7220662.45 5385710.571 2444273.429 7771470.608 7813085.341 11117126.41 7859444.67 11682163.07 8088968.748 11682566.73 7646360.176 10798980.91 8259274.823 12687568.56 11333796.54 11579947.71 5332374.976 2109619.912 6102126.945 11181914.41 4886950.249 5642550.221 1436855.485 1466834.484 2881708.43 0 2023122.577 2001556.815 10410800.1 7330933.284 11907152.2 8795490.924 8642601.173 11346941.04 12273310.3 12540931.62 11750576.11 12630428.85 12044426.25 5990118.491 6259823.978 6897640.71 6972808.315 5867420.399 7209517.49 8419258.878 7124834.298 5886667.435 7072431.644 5861615.966 6320223.005 6632200.961 6218088.811 4400848.348 8915965.969 5815446.643 8693060.428 6611308.083 5079549.048 9104503.036 9325582.693 7886770.302 5124741.486 10553726.83 9480991.479 7437367.466 9487409.567 5785102.907 8734582.874 4741688.218 1498459.286 1339467.544 1865877.852 1599606.361 1881111.011 1292812.161 9904017.387 8738110.911 9652731.211 11536674.61 6729737.883 9454990.496 8553623.86 5238954.098 6551606.254 5323566.424 9444107.071 3282893.362 6400783.419 8172435.561 6066894.775 10397078.76 7621311.613 11282819.61 11317548.07 10410973.97 9106045.546 4410451.83 4655639.355 11733557.93 7403259.825 6755226.766 10074293.89 9923308.89 4826292.758 6275625.903 5343818.56 3651992.094 9366745.856 4670730.197 8059721.984 8126562.403 10104654.27 11342915.33 6665199.755 7580773.18 5044187.255 7010247.363 1663951.911 1682816.966 2766704.714 1263258.183 2059442.357 2078532.068 6334136.214 10869691.81 11234955.02 9487085.166 8270336.458 7960462.851 10833082.75 7525544.183 11496506.07 10228153.43 7009475.764 10272436.48 4176415.157 7531894.045 10147039.16 11257014.82 5629661.382 4195128.539 5864741.013 6191670.634 6403482.08 9376122.657 6255827.303 9207587.333 9353371.448 4809582.652 9146439.183 4185924.745 6648185.761 6680424.594 5376801.376 4419497.794 7031745.897 9767960.759 10293655.76 9730448.677 10425171.48 4613881.12 4710081.91 1447786.002 1800592.346 2371617.863 7404814.442 314.8838_119.1 C18382 Ethylendiamine dihydroiodide;EDDI M-H Unique NA 314.8838 119.1 3 314.9268_241.2 484999.967 0 0 0 0 0 875427.8459 1200115.806 873461.1002 1116179.138 601913.1272 1385867.815 1009748.064 836628.65 1481920.588 1411302.724 1091272.927 1282885.796 923419.7391 1334783.402 1516840.017 1418452.668 1252422.146 776627.7944 524629.4514 559264.9949 972984.6015 660871.2382 1265073.361 615647.6854 979256.6371 1327057.751 1130651.493 1007751.099 954719.1715 808630.2247 1017631.836 1151522.564 1247910.505 845130.5595 916845.503 833302.3069 1113127.523 913088.4478 617807.0459 298506.193 30907.73734 0 0 0 0 0 0 0 243561.7564 837117.4287 642614.1561 1131108.174 1021977.659 1425455.676 1410144.57 690793.5863 1152032.078 1009270.128 899341.0739 718901.1472 1106137.729 1527164.815 733632.6579 530835.0721 1139076.199 953133.3011 171045.6806 377138.0345 1249099.491 1219469.959 1135480.651 911146.2637 1572530.23 973232.4497 1169226.871 1154681.709 1018486.268 1084723.153 1019681.95 1304073.229 1201444.035 1070396.934 1277821.366 1295427.828 1390268.615 748174.6309 608301.8028 773584.3789 0 0 0 0 0 0 0 0 636651.3397 534392.3014 1344007.212 792084.8533 961936.8946 1589686.337 1072922.225 930679.2616 995301.138 1201936.03 1188805.177 567443.2574 1102600.836 1360492.381 1019747.409 611701.4616 1029494.011 1103726.085 787726.0444 637159.3685 1162899.96 1194401.148 1026762.867 848012.5829 822236.2864 1189934.168 1342334.306 1058485.499 1134797.99 663368.6885 1405356.07 1448303.978 1089494.135 961061.3231 1072658.601 944532.9537 668540.1394 1077172.523 568800.1553 290569.429 0 0 0 0 0 0 0 0 0 626865.2533 825502.5892 888888.3133 1425978.107 878258.9078 1241490.999 1042557.898 1186528.403 1122897.803 1803329.346 1060421.57 425997.3917 1275210.493 832913.7675 997112.0071 1175236.09 1039690.421 1021355.44 825142.6177 642023.6742 555954.2803 1004629.059 1052348.167 1376137.08 1453642.977 653134.9771 785143.0886 1329825.412 966983.3477 1213267.388 896083.3037 1150358.438 724123.4771 848788.7161 639467.6715 442234.0195 0 0 0 0 314.9268_241.2 C13427 Pyrithione zinc;Zinc pyrithione M-H Unique NA 314.9268 241.2 3 314.9295_30.9 0 0 0 0 790526.5066 761565.3267 339214.2797 279808.9628 497026.1994 750817.5343 1104004.92 1180869.261 233295.6483 743513.3627 494943.9817 895745.7171 0 115267.5782 350988.9592 542121.2233 697802.5469 2333109.189 298890.0017 1933303.466 1179152.921 1033124.676 488412.1634 456037.9942 1355536.569 199248.7764 910708.2681 707306.8433 1678895.367 235649.4173 480862.9393 1934288.052 1305748.593 2764719.966 1141549.018 1884025.044 2322508.72 3169275.041 853599.8329 974812.8573 1455817.775 1386522.107 0 0 0 0 27257.00277 0 0 381267.8992 880497.5517 0 299987.5917 316733.3891 332717.4907 2611933.382 436952.8471 1454780.248 808846.1427 1280044.383 993024.1037 933427.4332 284411.8201 975450.3194 1623020.716 1787929.924 659550.5866 3169670.083 169106.2479 222479.1831 0 1132310.285 1079084.786 1213959.185 1164338.28 794382.0907 1692129.301 1556069.836 1739654.149 1660009.947 755675.6084 2050728.384 514343.5289 400666.077 1196769.219 1667304.921 1272273.302 1670115.137 1095040.849 1116147.179 0 0 29974.00293 387344.9227 164196.7163 226366.5616 536985.5627 331395.8534 1139861.038 875100.2765 1145892.24 395477.0775 1384664.893 1391837.45 2864740.926 2158133.083 1187476.261 261379.5828 2185105.804 1356654.789 149999.7446 410683.6795 2037025.147 968391.9822 508334.8143 1637230.745 387264.4024 469087.0531 246846.0677 1452806.136 453012.7085 296498.1403 1389367.902 289394.9639 101686.8098 651787.9027 1443485.33 339169.185 235534.5353 646284.7732 1071282.015 995005.8808 426963.2334 475798.7681 476725.1419 180918.3499 2010139.59 2231630.877 185318.6255 241394.9246 212939.2228 454139.9427 415954.0427 429276.7375 660388.588 478370.4484 996244.4895 472504.915 462696.5349 619642.0329 1132870.716 1487721.655 625484.7347 513941.2487 481933.9389 1100149.917 337752.6388 2638317.662 1005471.102 419544.7555 1567472.536 969913.474 829966.124 534214.8574 385784.2399 1320747.363 617217.4895 1347539.402 1179257.122 429170.4826 1477923.373 1308417.845 1101967.666 928813.4677 1190543.411 500244.9056 944494.8454 1789159.753 1148315.435 471856.848 556848.4663 933287.5889 1009343.259 467086.3547 470921.1903 465554.4402 486190.2815 314.9295_30.9 C04596;C14133 11-Dichloro-22-bis(4-chlorophenyl)ethylene;11-Dichloro-22-bis(4-chlorophenyl)ethylene;DDE;22-(2-Chlorophenyl-4-chlorophenyl)-11-dichloroethene;11-Dichloro-2-(o-chlorophenyl)-2-(p-chlorophenyl)ethylene;24-DDE;op-DDE M-H;M-H Multiple NA;NA 314.9295 30.9 3;3 314.9666_193.5 0 0 0 0 163273.1424 181504.9011 849547.4356 218496.2691 202551.1894 246681.2549 264036.1542 267919.5753 270524.1292 271505.4416 346514.646 429903.3889 513752.4859 396728.8962 385789.4845 362085.168 353241.9481 303531.3068 292012.2339 290040.1024 261088.4142 268631.615 267596.1153 361251.6823 315052.281 208648.208 232747.2835 199514.801 267389.3481 246779.6476 205509.6243 226023.071 324580.2094 304000.6921 250642.1542 268834.8173 285869.8216 294955.2206 381893.2297 342979.402 279460.5132 294561.4122 0 0 0 194572.3164 0 105909.6136 251169.2111 241279.9153 309732.8486 333017.6886 347929.9247 227629.8954 241795.5034 362329.0614 277480.5909 230627.607 274047.3463 282033.5702 0 297498.1037 387733.9103 191890.8847 292208.2439 295393.8569 237559.6336 347469.9189 293270.9445 218734.6518 274455.9177 418487.9343 299538.4722 341765.6806 439463.2049 291279.1068 314170.308 296930.6663 385333.9159 167481.5399 255879.3971 321336.6928 328360.8036 279601.8442 165688.803 233410.0409 345075.3168 261196.2184 220679.2031 284105.6705 0 0 0 38308.07342 19309.64227 19057.00037 34032.31886 66609.95262 20766.82326 81013.33456 248776.3345 215492.2613 346904.7621 191377.1333 165357.4127 329385.8625 393343.376 335957.3457 319861.7021 387929.336 410293.1328 359694.5086 348702.7901 238561.3002 273087.4296 288916.8613 244713.31 158249.9136 292136.1497 254225.8961 286193.677 209721.4096 200424.7465 348805.7626 290809.0813 424354.4703 456921.727 371184.726 336900.4623 267108.2381 260856.8478 460671.4436 245951.3751 328472.6798 205256.872 320111.9492 207363.8176 228529.4613 65020.26435 19914.70564 16151.419 221042.6026 73643.65261 73881.07261 135677.5709 203802.0647 256300.7274 71826.63718 178983.3142 329915.5588 287432.4256 222903.0893 254359.568 128995.1173 296773.7324 277519.3043 317485.7019 460764.9132 284404.9025 267321.1119 335229.5034 312828.8423 299583.8991 297127.3544 149564.9692 212261.8243 521801.9182 267531.7804 361606.1136 330393.3247 344067.9646 133511.9493 389423.1275 221754.0266 314195.6793 185182.1499 320729.3273 161522.494 426039.3115 164968.428 188137.7782 195402.078 309086.5512 97480.11955 71649.40816 337399.3048 86513.23807 314.9666_193.5 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+Cl Unique InChIKey=FZWLAAWBMGSTSO-UHFFFAOYSA-N 314.9666 193.5 4 314.9672_67.8 279500.5373 295457.1267 290881.7533 276445.4721 411361.7693 517118.4054 225987.4812 559979.768 293842.901 408072.0547 476834.7179 577312.8995 320310.5965 434780.7571 605310.4394 742982.566 1202284.975 578756.9177 618275.683 555693.3716 916912.6411 474230.7458 324226.5243 454307.8022 371518.7718 453802.0924 284384.6827 640654.9314 439781.5046 280709.7617 266095.9041 253029.8076 499096.3526 484911.048 332432.8941 233818.9033 507834.4402 437293.9903 209197.1931 293986.2336 280651.0994 509353.0145 732698.7403 542494.6346 457945.7341 380036.3698 380657.526 458590.7308 878203.3005 624392.0612 442089.1931 541116.0153 367821.4273 542836.9035 687929.6139 886342.6911 771622.0374 582425.1679 456980.0478 671807.9114 591741.16 457193.1997 618788.4649 568272.5084 292158.7704 379061.0108 258685.04 438155.809 206485.288 443560.3591 193372.7888 275597.7033 410551.5925 422960.3769 190165.0616 554943.2003 467703.4693 374459.9598 297964.0252 241078.0658 271804.8532 185779.2522 526817.0751 358787.0256 538566.5514 259474.4335 192592.2767 189525.0835 128542.2191 328322.4986 435183.1758 816491.5581 397593.733 335328.8226 336489.6646 338819.4463 547801.5666 434139.3635 248253.2136 363182.0307 251857.7906 261165.2938 375757.0892 401175.2681 445086.0885 198201.0795 251328.9257 249698.2591 331578.2069 428264.297 610752.4901 574936.1539 331652.0924 629355.3119 338571.4078 433673.2365 492671.4828 390447.6072 335630.5043 414803.3899 321263.7864 288438.6477 389353.0643 435048.2852 1421878.502 811947.9817 262481.4933 411031.0797 532251.3148 1216958.661 410614.9875 499732.3473 456267.4325 329547.0028 400805.5812 361412.4074 411779.0087 378200.2375 423166.7137 295388.5542 426012.7326 371586.5749 305712.8261 491213.2157 430774.3311 505150.4486 500466.5114 672517.6941 253981.9035 230839.9265 553081.4438 127322.6003 171306.2857 221183.4269 399669.5105 265948.7146 345290.0782 597243.7188 1006668.385 372881.9484 293514.3858 596759.9114 409484.0771 599060.18 492398.5421 427614.1933 636582.3288 286041.1328 231835.9236 294280.7053 1055639.479 349092.4204 302436.0046 735130.5858 642085.4201 177714.5511 557402.0888 420511.6555 281497.36 604980.2714 349788.8761 319177.1393 475730.3278 312070.235 191083.0065 332858.6722 410664.3402 515067.1912 417564.7093 505559.589 478764.6039 314.9672_67.8 C19004 Lythidathion M-H Unique NA 314.9672 67.8 3 315.0166_28.8 0 1523024.103 0 0 1504576.367 1457353.934 643347.5771 2940262.425 0 2454920.513 1664474.997 960825.9108 655374.695 2717801.4 2805871.004 3754107.448 3995175.922 904465.7833 984746.674 854914.0574 2857901.693 3072498.845 2342447.441 1299936.859 1686305.552 1434339.294 0 1304127.641 1269682.299 2504279.481 1023553.689 1832934.343 2892036.679 3698306.156 2839166.278 1562081.865 1081653.658 1422092.853 2752535.393 2200307.803 0 1651264.443 2473013.186 1702798.173 2221869.145 542232.3165 0 0 2501577.955 0 0 0 0 0 1456610.127 1714651.998 0 0 2454421.843 2111931.661 0 0 1358461.7 0 4539611.645 0 1790790.824 1904497.065 742306.5557 0 0 1930023.521 1121639.255 0 0 711249.5188 1966087.646 3133020.632 0 194239.3152 1274146.492 0 2552395.613 1466715.692 2381765.801 0 0 0 3103192.082 1836811.014 1821908.999 1775465.621 3329537.995 1801345.37 0 0 0 0 0 0 0 0 1428978.156 0 1850882.021 0 4597678.639 0 3219368.857 1365716.672 1551712.267 1395550.298 2332766.115 1275798.895 0 1673325.736 2111939.884 4258462.611 1521970.256 920727.0442 0 0 661707.7912 1392892.417 4296933.058 2513745.101 560326.821 1445908.89 1391415.952 4119711.629 2675084.271 556961.3975 2623688.143 0 1351939.417 0 1888865.985 1577721.031 1130346.846 3126346.066 1768736.882 1284196.729 0 0 0 0 0 0 0 0 1726993.377 2680570.949 0 0 1640214.416 0 0 2894794.265 1546435.097 0 3408118.754 2077358.482 1043167.18 2030015.67 1055456.246 6772042.295 2051883.973 0 0 1717218.982 3975034.503 1741035.278 2688604.125 1048925.621 1178825.508 1592432.921 2411522.482 2819172.071 1011566.091 2052437.767 1491939.012 1347403.089 2968255.988 0 0 773225.0818 3226293.212 0 0 0 0 315.0166_28.8 C04606 5-(34-Diacetoxybut-1-ynyl)-22-bithiophene M-H2O-H Unique NA 315.0166 28.8 4 315.0368_43.1 1068397.371 0 0 0 0 0 633047.1376 0 1658170.751 1039886.257 0 0 0 0 0 2123438.626 0 952783.5223 0 0 0 979419.3607 1045802.999 0 0 0 1357947.498 0 0 0 1895348.569 0 980009.2507 0 1228338.004 1052656.082 994506.1587 1502385.102 1790040.819 0 2794879.984 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1826792.443 0 0 892675.1047 1126636.371 2164394.916 1605452.847 0 1939816.711 0 1582769.805 1227097.588 0 724432.2947 0 0 0 488653.8284 1234910.709 1129593.783 0 0 1728105.232 0 0 0 1451602.188 0 0 3029936.655 1586774.432 1296299.268 1595307.293 0 0 0 0 0 0 0 0 0 0 0 0 1200811.639 0 2069258.819 2419592.283 2600760.95 1075598.306 0 833666.4604 0 0 1091766.407 0 1536510.567 1383484.966 0 0 3046448.373 0 0 0 1828434.03 503806.6383 0 1073248.34 1037565.919 1062058.301 1762952.613 0 1084545.006 1128199.391 1514141.087 1205688.534 0 2193701.998 0 1480008.609 596402.7513 1696424.198 0 0 0 0 0 0 0 0 0 0 0 0 1469375.007 0 0 2159935.783 0 1106104.891 0 1698888.046 0 1384484.142 0 735584.7793 709114.5091 0 688581.5419 0 0 1373141.673 0 1800765.398 1900901.511 0 0 0 0 3013624.762 2200344.216 1505763.216 1267849.472 1053108.927 1128039.295 1195921.9 1025488.607 0 0 0 0 0 694126.5878 315.0368_43.1 C00455;C02222;C02501;C03453;C03676;C06035;C17132;C17133;C17136 Nicotinamide D-ribonucleotide;NMN;Nicotinamide mononucleotide;Nicotinamide ribonucleotide;Nicotinamide nucleotide;beta-Nicotinamide D-ribonucleotide;beta-Nicotinamide ribonucleotide;beta-Nicotinamide mononucleotide;2-Maleylacetate;4-Oxohex-2-enedioate;Maleylacetate;2-Hydroxymuconate;gamma-Oxalocrotonate;(Z)-5-Oxohex-2-enedioate;4-Oxalocrotonate;3-Hydroxy-ciscis-muconate;4-Methylene-2-oxoglutarate;2-Methylidene-4-oxopentanedioic acid;4-Carboxy-2-oxo-4-pentenoate;Aplysin;Filiformin;(-)-Filiformin;Laurinterol M-H2O-H;2M-H;2M-H;2M-H;2M-H;2M-H;M+Na-2H;M+Na-2H;M+Na-2H Multiple InChIKey=DAYLJWODMCOQEW-TURQNECASA-N;NA;NA;NA;NA;InChIKey=OARCEFMISOKEKI-UHFFFAOYSA-N;NA;NA;NA 315.0368 43.1 4;4;4;4;4;4;4;4;4 315.0571_38.6 0 2331661.453 2563274.028 2882199.213 0 0 0 0 461783.3957 82452.28797 0 0 0 0 0 0 0 0 0 0 0 271667.5685 47184.21735 0 0 0 212308.0596 0 0 0 319162.0525 0 0 0 172010.5044 100666.6893 217316.63 163512.9141 176692.6024 0 774281.7515 0 0 0 0 0 4483060.907 3593805.786 4853715.502 0 0 0 0 0 0 0 0 972230.7087 0 0 0 540242.9715 2482029.659 2220937.501 0 1629638.36 0 921593.9077 883405.8649 0 166802.0896 0 0 0 0 882266.0794 1349711.222 0 0 1180000.108 0 0 0 1356062.271 0 0 1241648.339 1678559.779 785561.1256 1286445.047 0 0 0 0 0 0 0 0 0 0 0 0 1046579.07 0 854862.1721 2067758.064 2449019.692 1116272.958 0 895858.1757 0 0 1138027.137 0 0 1036061.038 0 0 1642215.448 0 0 0 1418842.764 0 0 0 681632.8149 664121.2822 2706434.191 0 1549117.288 500374.1935 1028621.991 401858.7175 0 1469090.401 0 1778589.759 0 1051394.113 0 0 0 0 0 0 700516.2919 863756.5954 0 0 0 0 0 0 0 1028295.372 0 934107.2404 0 0 0 0 0 344741.5674 765177.6044 0 1346483.355 0 0 1703867.102 0 1838817.711 0 0 0 0 0 1189765.454 2658523.285 0 3347917.043 0 0 1780402.944 0 0 0 749580.7018 936125.8174 0 0 315.0571_38.6 C00337;C03703;C10600;C13785;C16996;C18974;C20282;C20283 (S)-Dihydroorotate;(S)-45-Dihydroorotate;L-Dihydroorotate;L-Dihydroorotic acid;Dihydro-L-orotic acid;L-5-Carboxymethylhydantoin;Ibotenic acid;TRAM-3;(2-Chlorophenyl)diphenylmethanol;Methyl nigakinone;Cyanthoate;1-(4-Hydroxyphenylazo)-naphthalene-26-diol;46-diOH-Sudan I;1-(34-Dihydroxyphenylazo)-2-naphthol;34-diOH-Sudan I 2M-H;2M-H;2M-H;M+Na-2H;M+Cl;M+Na-2H;M+Cl;M+Cl Multiple InChIKey=UFIVEPVSAGBUSI-UHFFFAOYSA-N;NA;NA;NA;InChIKey=XPMYKCPEDQIDCM-UHFFFAOYSA-N;NA;NA;NA 315.0571 38.6 4;4;4;4;4;4;4;4 315.0678_34.8 0 10145916.5 16579143.5 16145508.93 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 2132474.07 13517712.1 15961699.58 13063440.92 10708059.71 15692994.45 15945432 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7407709.073 11669131.83 8093781.558 8197257.416 14946835.97 16091626.06 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 7978765.246 11556041.34 6760921.289 7848525.156 14514403.18 16408301.94 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 9408850.457 13897142.26 7346348.839 0 315.0678_34.8 C00341;C02569;C03190;C05308;C18051;C18052;C20664 Geranyl diphosphate;Neryl diphosphate;Neryl pyrophosphate;()-Bornyl-diphosphate;()-Bornyl diphosphate;Linalyl diphosphate;LPP;Chrysanthemyl diphosphate;Lavandulyl diphosphate;(-)-Bornyl diphosphate;(2R4S)-177-Trimethylbicyclo221hept-2-yl diphosphate M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1] Multiple InChIKey=GVVPGTZRZFNKDS-JXMROGBWSA-N;NA;NA;NA;NA;NA;NA 315.0678 34.8 2;2;2;2;2;2;2 315.0733_191.3 925070.1564 407541.2504 543575.6647 511556.3325 1046903.393 920069.482 903013.0528 283447.4692 268906.9858 291632.295 434198.8691 2135505.369 278780.0414 453528.4878 1461105.707 274313.4835 1265201.503 369383.0683 363196.5366 685653.0382 244580.5125 485075.611 395564.9216 1540770.343 758647.2105 759863.4947 286528.8805 388933.7098 241036.2442 657062.3258 578075.7741 432106.1333 329834.9977 382315.4064 382123.625 695542.5585 1369791.139 368417.0484 827670.3482 516729.4258 479143.6902 569634.2299 434732.5905 437560.3129 160906.38 222423.4349 746490.4281 873271.3884 1296140.484 0 169696.6384 315605.2062 265710.4752 453229.0008 391261.2918 789023.6682 560549.7594 588304.769 475139.6862 1919649.473 319946.9149 620821.8206 468842.4951 519836.8596 297941.2317 471865.0774 2365882.479 479827.9855 346253.9653 540498.691 607435.3553 566174.157 789950.657 848520.1299 506501.5804 917918.0646 659091.235 394805.2782 656102.9214 453282.3558 800520.152 707445.1778 562184.678 749022.1683 565015.9631 535007.464 605413.7214 588447.9166 665960.1488 561148.8102 478054.2572 711620.3148 268462.3785 760645.316 829721.3856 980277.0437 1174169.54 523816.3032 62520.24574 229957.6951 264436.1024 520233.3419 479626.4471 326561.932 571495.9854 2458585.024 602077.6608 1053130.852 464909.6104 614076.1485 273713.2528 426473.9583 1197120.175 260006.9566 530075.0303 553342.1156 273870.1381 467971.1148 412372.4606 551002.2835 775157.5022 919062.6554 504162.8091 573914.0111 539833.5447 374768.3006 494481.7413 684747.7442 779308.7369 350055.1313 446910.1356 688921.3911 864083.5736 996352.3203 978088.3818 466068.5694 648058.4994 618907.2195 883065.2001 997932.6284 257383.7348 639995.0933 1130426.493 1467197.463 1588049.941 447679.9748 403298.7173 391581.2822 351791.2282 532826.6226 308975.4454 761922.4716 924585.1535 350971.7482 463368.0089 304946.3121 519953.5939 517120.5346 1059234.315 669268.7667 289476.0537 354966.1841 430642.126 320932.5184 332256.9981 1300659.599 353144.428 767768.2833 950375.7817 351994.6172 223984.795 436090.751 409110.2548 2342090.842 1511763.843 883144.8558 875792.1036 290171.4128 583143.2564 1232308.765 506664.1959 932441.4415 303297.761 566420.7875 367636.5291 249271.041 308512.813 901038.2924 977756.5677 1116709.057 666454.0434 315.0733_191.3 C10966 Chlorpromazine N-oxide M-H2O-H Unique InChIKey=LFDFWIIFGRXCFR-UHFFFAOYSA-N 315.0733 191.3 4 315.0736_275 374171.5277 0 970632.6585 377394.6786 1729748.805 601726.1532 6169761.084 0 0 0 331887.8921 12459999.23 0 0 7004091.71 0 9790963.642 348041.9721 169633.1838 1269941.518 0 185506.597 0 6857650.959 1502580.643 1932489.628 0 0 0 634511.4177 296347.6919 685630.3746 0 380388.1664 0 0 1971206.347 1449321.711 1147228.916 356466.3482 725714.142 0 368575.6785 685890.3484 0 0 346423.9848 391572.2872 1366984.764 0 0 0 0 0 0 490580.2465 1285796.506 1105754.976 0 4375858.44 0 786888.0745 0 6459366.461 2246141.849 0 10306720.48 1830884.858 0 3735221.837 2271566.259 3129074.175 680457.1849 1073349.916 646092.5359 1988959.246 2267881.122 0 985307.6923 519478.233 0 0 1204622.981 2397965.034 1167652.599 0 0 1197908.546 1394067.099 2576698.408 4839619.445 0 0 533383.9978 5030043.358 2365470.06 3526230.752 0 0 604032.2377 1873107.365 2718298.594 0 1898966.974 0 5186586.145 0 2034685.893 0 1856581.3 1363750.551 300304.3791 3638785.259 0 1411172.311 0 0 0 3972851.082 0 4705034.026 7601485.69 0 0 947777.6183 0 0 1811361.107 2378183.231 0 0 0 0 732514.9718 2083793.687 3961201.488 2076041.234 879140.4552 1896294.272 1675947.105 0 0 3521068.556 9207694.891 2354149.821 446418.9404 503070.7075 343062.182 539023.9677 605311.7621 129035.3706 1522995.469 4339474.814 301093.8804 652282.0412 252994.7645 257759.0337 760344.2731 4184671.222 2076433.928 138093.1394 190265.2205 122280.433 1172021.377 100614.2219 1055238.189 317448.0728 2462139.401 2895934.998 139126.61 106450.4516 556869.9744 586788.7968 16677453.88 8175949.838 1147082.105 4866367.524 289444.4543 514232.19 4843533.582 338507.6377 3456675.74 134611.1617 198960.6179 0 0 0 807040.5764 889934.4149 872614.5387 394993.12 315.0736_275 C10966 Chlorpromazine N-oxide M-H2O-H Unique InChIKey=LFDFWIIFGRXCFR-UHFFFAOYSA-N 315.0736 275 4 315.08_191.5 0 0 0 0 181683.794 76328.23748 248982.4241 0 0 0 0 509394.624 0 0 287352.526 0 309129.8056 225494.2554 0 105582.1272 0 0 0 314582.9602 0 63070.47111 0 28286.85925 0 53629.70987 0 0 0 71784.75435 0 0 223556.1006 0 0 25989.83211 0 280731.9698 32745.04163 78791.60107 0 0 0 0 0 0 0 0 0 0 53093.59071 100867.6249 0 59156.98298 549404.9986 261112.7975 0 0 0 0 0 0 299668.1165 294921.6062 0 0 0 141011.9671 78168.27234 77590.44572 0 89330.02871 71797.75188 53058.9644 85831.14785 0 0 0 85462.70222 52925.8695 63075.16687 67272.52541 30990.64037 183913.4296 71559.15493 349977.4461 0 53670.8763 0 93234.6867 0 0 91661.35354 480291.4142 0 0 0 0 0 357890.1165 0 314851.351 0 120699.51 65798.30907 64886.34391 0 0 196212.0219 0 0 32547.07114 0 0 0 0 57849.68666 90945.18669 59368.7301 0 68428.18297 0 0 0 0 0 0 61996.80702 131838.0637 112620.3073 0 0 163002.1144 0 0 0 0 30070.83866 0 0 239229.8226 0 0 0 0 172794.7749 0 111204.272 99325.32999 0 0 0 51030.36064 303017.5388 109656.3862 0 0 0 113631.6458 455184.1344 0 139520.2716 0 69038.61387 78819.01437 0 0 0 0 297301.8428 179882.394 81280.21459 92227.62797 0 114697.5045 135071.4416 52121.15555 90720.07372 0 0 0 0 0 0 0 99655.8969 53808.90076 315.08_191.5 C01551;C02348;C02350;C05551;C08485;C15191;C19019 Allantoin;5-Ureidohydantoin;Glyoxyldiureide;(R)(-)-Allantoin;(R)-Allantoin;(S)-Allantoin;(S)()-Allantoin;Penicillin G;Benzylpenicillin;2-(4-Methoxyphenethyl)chromone;(2-Isopropyl-1-benzofuran-3-yl)(4-hydroxyphenyl)methanone;2-Isopropyl-3-(4-hydroxybenzoyl)benzofuran;Aramite 2M-H;2M-H;2M-H;M-H2O-H;M+Cl;M+Cl;M-H2O-H Multiple InChIKey=POJWUDADGALRAB-UHFFFAOYSA-N;NA;NA;InChIKey=JGSARLDLIJGVTE-MBNYWOFBSA-N;NA;NA;NA 315.08 191.5 4;4;4;4;4;4;4 315.0917_51 0 0 0 0 2764537.616 3361452.298 399383.9357 488359.5184 348352.0939 1131922.813 1447887.719 2029709.519 1994011.908 536881.9007 486863.5489 223254.4191 161571.5748 414908.8086 331263.5695 584347.7029 519374.2262 443163.8945 1134343.48 1416074.102 808245.6324 1694827.583 156455.8117 1800998.328 322162.6168 642872.4498 235188.3341 1259863.243 252379.1433 123817.9313 422322.2798 1834914.877 2854661.182 1173546.412 226841.4597 885678.9202 127636.3096 748614.251 731423.877 651446.3094 2542768.298 1199979.632 0 0 0 0 0 0 680673.6604 1041093.345 237203.9654 460444.5904 855106.5945 197722.7181 397643.7447 5256232.447 1216190.959 187967.5476 526133.5633 678001.8593 370378.3767 175229.6073 396240.6784 327325.1329 1758696.112 3668289.39 225528.4651 2001603.216 502991.0382 597713.0594 1259061.459 540411.5182 210738.0442 1079326.793 776785.6637 354395.9819 1298093.481 1343832.046 1390145.446 825169.8615 548496.704 2557009.426 1200243.455 149183.9082 206854.6428 734549.7485 665656.01 1139277.019 1073039.381 1166596.469 0 0 0 0 0 0 1013123.159 470093.0295 739245.8021 0 522199.6016 0 402385.5135 0 444168.4211 6778763.228 0 368767.9847 536697.2889 446227.2643 858974.5318 738621.4058 653127.3456 1223087.605 496683.0061 1530653.338 717943.7746 376414.8116 353743.2096 467176.7618 1208156.724 577984.6914 495174.2974 473346.676 794173.0405 1664291.209 707824.9702 371361.5979 1223417.088 617485.9706 2676689.354 636666.8433 1549205.546 719699.1689 699143.1734 0 1211660.257 1070510.425 0 0 0 0 0 0 945061.5287 559651.5015 287678.8227 501392.0959 0 861892.4954 2049219.791 252563.028 921849.4473 0 505668.8913 986790.2396 1627811.686 1511786.675 628556.0397 0 1231897.82 1118646.444 494954.4178 326294.1566 402296.7071 409628.8537 478972.9377 1729359.538 0 3632379.138 1631250.879 2246420.068 1403714.107 248632.3568 0 1535235.502 412567.5729 1446399.084 447376.701 517788.7509 3017014.402 1052845.128 1225526.581 0 0 0 0 315.0917_51 C09430;C14874;C17083;C20579 Fagaridine;Glutathione episulfonium ion;Worenine;Cyclopeptine;(3S)-3-Benzyl-4-methyl-34-dihydro-1H-14-benzodiazepine-25-dione M-H2O-H;M-H2O-H;M-H2O-H;M+Cl Multiple NA;InChIKey=PWVNIRRYQGQWMG-YZYOREDDNA-O;NA;NA 315.0917 51 4;4;4;4 315.1328_123 0 0 0 0 58598.792 67438.75251 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50171.36662 53747.7602 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76610.37491 0 0 0 0 0 0 132686.7084 146430.3908 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45565.43236 0 93666.4497 112906.233 0 0 171308.1521 0 0 0 0 0 0 0 0 0 157585.9852 0 0 0 39284.79777 0 113294.1344 118296.9395 0 0 0 0 0 0 89509.20542 86807.61397 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 78638.22824 89071.21048 0 0 0 0 0 0 0 0 0 0 0 154038.8477 0 0 0 0 0 0 94477.90964 93068.5461 0 828701.0403 0 0 0 0 152423.9347 159626.6102 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166916.5053 146793.7035 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264234.8603 192184.4313 0 0 0 155643.583 315.1328_123 C01109;C16432 4-Methylene-L-glutamine;5-Hydroxyectoine 2M-H;2M-H Multiple NA;NA 315.1328 123 4;4 315.137_30 2777606.055 1547351.181 1362937.351 1419219.346 0 0 0 0 0 0 0 0 0 0 0 0 694747.6354 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 794826.9973 0 0 0 0 0 0 0 0 0 0 158338.619 2481766.95 1682168.5 1595293.504 1656500.728 4485977.442 4285860.038 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 2429219.038 0 0 0 0 0 0 0 0 1431988.834 0 0 5077003.826 4325179.85 2683610.567 1805982.069 2663837.602 3912788.575 0 0 0 0 1218804.122 0 1289729.337 0 0 0 0 0 250883.0175 0 0 0 0 0 0 0 0 1607985.867 0 0 0 0 0 0 0 0 0 0 0 0 254783.1895 0 0 0 0 0 357222.2312 0 2523662.586 2530160.446 2234506.405 2823032.172 1411891.164 1745939.737 0 0 0 0 0 0 0 0 0 0 427914.4337 0 0 0 0 1077339.669 0 0 0 0 0 0 0 0 0 0 675567.8839 3249509.435 0 0 0 0 349497.5653 0 0 0 0 0 0 2875005.239 1031566.819 2642351.821 2468816.287 315.137_30 C02909;C09608;C14089;C15105 (2-Naphthyl)methanol;2-Naphthalenemethanol;2-Hydroxymethylnaphthalene;Phaeantharine;1-Hydroxymethylnaphthalene;1-Naphthalenemethanol;9-Fluoro-16alpha-hydroxyandrost-4-ene-31117-trione 2M-H;M-2H;2M-H;M-H2O-H Multiple NA;NA;NA;NA 315.137 30 4;4;4;4 315.1617_68.3 0 0 0 0 0 0 0 0 303692.3065 0 0 202791.5942 88956.70006 0 0 0 146764.8277 47355.49191 0 0 0 0 94747.72541 112408.7134 0 0 261937.5327 0 0 0 273077.9174 0 163540.5994 150747.7357 62942.30778 136162.0169 117969.2961 0 0 138450.4272 66365.031 82008.93935 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289646.3228 0 95838.20246 0 0 519016.8997 0 0 0 0 102117.6637 78772.61778 159962.6354 394766.6251 0 0 0 103918.149 0 0 74900.08698 0 0 112901.7254 0 0 91662.59635 0 206558.1819 0 0 0 49065.49383 0 0 0 0 0 0 0 0 0 0 0 0 0 51290.61518 228087.1893 0 76426.96446 0 0 399379.5944 0 0 0 0 69650.02407 0 0 0 0 0 0 0 69966.26591 79560.29506 376339.5224 0 0 117706.5466 148967.8424 90677.88981 0 96062.33736 222733.958 0 145781.3023 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79760.58456 0 96917.48183 0 0 122827.9302 116512.5872 0 0 235847.4715 90983.83703 0 0 167266.4924 0 0 0 0 438255.2726 169601.7175 0 29774.32749 152519.6167 0 0 0 368649.6603 0 99376.63291 0 0 0 88853.00317 0 0 0 0 0 0 315.1617_68.3 C04793;C07982;C11863;C14347;C14946;C15456;C17789;C17795 34-Dihydroxy-910-secoandrosta-135(10)-triene-917-dione;Imipramine hydrochloride;Gibberellin A9;Bisphenol A bis(2-hydroxyethyl)ether;Bisphenol A ethoxylate;22-Bis4-(2-hydroxyethoxy)phenylpropane;1-Dehydro-15alpha-hydroxytestololactone;11beta13-Dihydroxy-3-oxo-1317-secoandrosta-14-dien-17-oic acid delta-lactone;Capillartemisin A;Capillartemisin B 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 315.1617 68.3 3;3;3;3;3;3;3;3 315.1796_202.7 885746.0337 320780.0422 582860.4979 321708.5162 717542.7411 1097101.026 1487746.369 925077.8968 1752273.413 1281447.999 1382046.313 733361.3005 1702629.695 760131.7827 1121660.024 1138845.86 1192957.002 605986.7532 355381.2887 1534000.206 1812483.996 1767022.834 1807042.537 1891358.719 1414836.615 1883888.905 1182688.054 1769014.032 542746.3546 1522779.782 933490.7819 1598520.74 1022610.788 286190.0755 1169504.962 475773.7032 1580121.12 549766.9711 431298.2979 909589.9874 743641.0861 784659.5957 807484.6167 674007.3107 1081706.45 666871.6855 418456.9152 321830.3811 317151.2972 355434.8179 463087.432 489476.8841 887652.0585 1075783.239 645558.1753 646767.0438 1128805.616 869944.5772 1043165.458 1134335.393 864127.986 1342357.666 1320116.609 952045.6615 1644685.285 0 0 1627826.561 1844708.205 1078383.687 1690002.559 1333524.428 1024249.533 1388397.075 1480155.936 1462614.382 1446064.992 1251390.413 872859.8838 301732.1596 962937.376 1297438.32 527787.6074 1203175.041 1132017.51 1549955.03 1857658.82 1362844.695 1508836.502 1221883.397 1382993.072 1250802.762 1084249.993 1247202.076 663983.5418 965522.1028 994934.5761 1056209.328 954957.7789 900356.1673 904137.9059 1469776.25 689795.2145 820391.3388 1277364.16 583622.8186 1351805.459 1075743.638 1041634.939 1215664.568 1053426.751 1631787.478 1565076.148 1479394.115 1368307.668 1342292.713 1260723.916 1049103.702 1382714.716 638127.5932 570516.699 1726234.105 1537772.794 1045073.288 310883.3982 747074.7081 1318890.232 1871137.892 790586.9999 977352.6028 1318714.397 1394359.787 0 713200.8805 1788059.84 1346350.309 1135211.733 1368663.162 1339348.741 1291971.253 0 1130638.946 1023217.438 1439658.253 509159.4344 1266466.768 899561.3789 892574.8068 993313.3677 1129794.697 1269838.718 1042197.902 1822796.044 1203588.368 1075686.711 1502553.437 1728578.683 1606521.89 1560954.379 1260702.546 1654962.523 859504.4327 1835668.174 1251431.557 1884051.884 1552495.294 1995295.769 1829640.808 0 934813.3091 318960.8551 907158.627 728420.8201 669609.6812 914699.9506 591661.3666 606698.575 745752.4324 865629.1679 240455.5421 377363.5452 754541.5721 802477.8857 1201200.34 125538.8634 562965.09 790210.939 775964.9129 1396613.145 720492.0194 856774.1171 315.1796_202.7 C09200 Geissospermine M-2H Unique NA 315.1796 202.7 4 315.1871_251.8 0 0 0 0 595112.6422 448580.3339 551491.6779 767385.016 1254208.625 1421702.732 1664007.846 1581855.04 1951555.68 1211212.622 1287951.089 1322529.093 1312243.257 1365438.371 1283774.205 1565380.303 1289770.685 1332577.791 1406051.339 1827433.474 2316908.424 2305569.966 1397299.448 1295541.951 1149152.061 1837836.931 1250384.331 1468645.528 1512191.421 1519125.614 2011893.939 2113096.94 1574763.658 1689234.474 1251239.926 1747656.928 1703099.335 1989728.698 1924396.715 1799930.862 2790107.834 2845517.413 0 770278.7797 465538.8327 0 0 0 1229644.994 0 487891.8172 827653.1312 1066889.777 693815.0053 1173873.712 965772.6241 1237123.989 1129821.482 1747705.672 1361568.712 1409215.296 1104766.329 2284576.23 2618919.59 1169061.64 1258411.732 1629729.892 1226863.445 2108259.38 2023472.011 1675947.742 1635098.349 1408261.441 2463695.47 1307960.815 2222957.89 1524431.857 1731747.308 1861946.421 1861317.837 1346826.205 1545791.056 1456139.511 1813915.392 1404622.8 1617118.021 1428218.329 1684059.414 2443935.085 2265492.438 0 0 0 0 0 0 0 0 0 51339.29208 441805.9995 623244.8454 1156300.255 1642007.463 1439152.677 1753037.191 1345504.146 1001439.248 1540205.635 1471434.697 1273558.782 1657756.37 1282628.119 1457960.939 1584658.028 1731742.211 1743474.044 1648936.656 1425225.882 1624877.701 1613716.241 1643624.803 1534300.758 1810880.436 2470110.584 1585608.952 1927285.895 1744429.498 1548919.339 1396544.143 2029851.089 1658905.271 2194871.44 1722666.985 1743797.512 1870656.335 2290590.8 2343856.565 0 0 0 0 0 0 0 0 1208028.823 1677876.243 910206.0712 815283.5687 815708.6966 1103690.07 1498044.309 1788552.147 1617364.796 1500325.545 1417761.734 1344106.671 2142950.994 3347993.17 1636338.377 2225090.939 1378070.823 1922702.56 1829668.042 1276780.555 1494873.682 1124635.271 1016133.61 1505405.618 1586156.56 1556162.162 1092071.801 1631731.404 1839014.701 1217952.261 1219259.837 1398521.778 1342373.968 1678397.001 1915578.275 2115099.91 1897309.138 426247.0576 0 0 0 315.1871_251.8 C08964 Oleanoic acid 3-O-glucuronide;Silphioside F M-2H Unique InChIKey=IUCHKMAZAWJNBJ-UHFFFAOYNA-N 315.1871 251.8 4 315.1945_138.9 0 3004374.27 956566.3319 1586576.184 0 0 0 0 0 0 0 0 0 0 0 0 334825.376 0 0 0 0 0 0 0 0 0 392817.3434 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275977.3244 1723128.748 1338059.839 1031879.872 1174483.712 1788325.486 2343497.769 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 1944982.329 1563023.813 1534772.461 1590373.015 1465980.489 1896099.826 509940.5863 0 0 0 290577.645 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2398017.074 1077221.285 1341016.722 869164.1357 1579287.005 2012986.712 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 0 0 0 0 0 0 0 0 1302075.244 0 0 0 1437821.228 1903395.833 1463931.925 0 315.1945_138.9 C06093;C09066;C09163;C09182;C09196;C09706;C09845;C14242;C14615;C14717;C14887;C15126;C15192;C15282;C15287;C16677;C16679;C16680;C18016 Gibberellin A12 aldehyde;Cafestol;Pisiferic acid;Royleanone;Taxodone;611-Dihydroxyabieta-79(11)13-trien-12-one;Petasin;Cinerin I;Mytatrienediol;17-alpha-Methylestriol 3-methyl ether;16beta-Hydroxy-16-methyl-3-methylether-17beta-estradiol;17beta-Hydroxy-17-methylandrost-4-ene-311-dione;15-Deoxy-delta-1214-PGJ2;15-Deoxy-delta-1214-prostaglandin J2;15-Deoxy-PGJ2;11alpha17beta-Dihydroxy-17alpha-methylandrosta-14-dien-3-one;217beta-Dihydroxy-17-methylandrosta-14-dien-3-one;9beta11beta-Epoxy-17beta-hydroxy-17-methylandrost-4-en-3-one;17beta-Hydroxyestr-5(10)-en-3-one acetate;19-Norandrost-5(10)-en-17beta-acetoxy-3-one;11beta17beta-Dihydroxy-17alpha-methylandrosta-14-dien-3-one;all-trans-4-Hydroxyretinoic acid;all-trans-18-Hydroxyretinoic acid;all-trans-56-Epoxyretinoic acid;all-trans-56-Epoxy-56-dihydroretinoic acid;3beta-Hydroxy-9beta-pimara-715-diene-196beta-olide M-H;M-H;M-H;M-H;M-H;M-H;M-H;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=ZCTUNYRXJKLWPY-UHFFFAOYNA-N;InChIKey=DNJVYWXIDISQRD-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA;NA;InChIKey=VHRUMKCAEVRUBK-GODQJPCRSA-N;NA;NA;NA;NA;NA;InChIKey=KGUMXGDKXYTTEY-FRCNGJHJSA-N;InChIKey=XSJOIRFEYHJNAW-FCKHSPHMSA-N;InChIKey=KEEHJLBAOLGBJZ-WEDZBJJJSA-N;NA 315.1945 138.9 3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3;3 315.208_235.8 16102432.7 11163775.15 7492280.214 7298691.881 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 0 0 0 8624148.133 8776610.078 5251367.705 2514873.41 7479283.435 7990889.101 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 0 0 0 0 0 0 0 10696688.23 11075910.52 3863525.168 3546674.908 6790855.438 5930960.727 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 11904410.22 9588698.742 5741150.31 1983272.606 3033729.358 2851360.127 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14828482.65 11670605.51 4216486.065 5408343.992 315.208_235.8 C15330 3beta-Fluoro-5alpha-androstan-17beta-ol M+Na-2H Unique NA 315.208 235.8 4 315.234_203.1 0 0 880435.3984 929861.1413 0 319297.7803 0 140963.8299 121803.7212 112172.8919 198351.325 183329.4606 0 203804.7603 179671.2704 196539.8388 224147.0536 252694.8873 269330.2669 0 180415.9698 151636.3151 150829.3865 201278.4926 205656.0801 165745.9399 132989.5976 110490.138 156410.6995 185486.7978 256230.6705 165219.3848 133970.7338 224113.5455 244970.9396 169408.9169 197595.6843 160460.5577 123732.6566 200120.7553 169887.6034 189020.0167 284132.2775 172646.8888 215160.7414 222511.6556 968261.0259 774303.0919 481345.7922 1548739.989 593834.8414 593498.3396 369544.3743 269838.2255 212187.8294 269770.1983 224516.0066 231614.6692 168679.6679 224133.1359 0 196151.0094 296853.0001 232456.8686 159054.1164 210407.3494 182125.4965 149832.0764 196962.9745 235317.2069 203616.5534 203174.6676 213750.855 235040.1561 226526.2962 215787.3088 228233.9522 185550.6927 198514.2262 227198.1371 173200.2758 188994.204 281383.5091 199899.4799 243506.3389 215200.0659 236686.4714 223801.2855 242959.5052 211468.7475 224792.1853 241816.9979 249511.3341 217786.842 644985.7372 557248.1521 504634.3818 702756.1738 567749.3145 636438.213 353981.4572 296305.765 148343.9615 292473.9812 217497.7743 201911.8662 239626.3178 198950.0737 186771.4487 90309.24513 157288.863 156208.6577 216007.7928 171082.1567 231494.0765 198474.5077 107511.0752 171204.9643 246663.3161 227244.6844 230392.5679 189492.0121 241738.4824 238114.4063 239888.8502 245861.9341 259444.7006 227329.2712 89273.52629 178636.0746 180018.9128 167824.6236 236856.2554 293008.758 225537.9099 252731.012 241492.2407 278958.5709 263356.372 354240.2303 262643.9628 234725.9203 1338303.455 773089.1898 149797.602 196660.6445 532742.4873 459155.6483 328149.7334 275501.249 192068.3086 266368.9893 198830.0134 200184.5382 211831.213 228496.0719 235476.9794 248858.9855 207732.1513 218791.647 204960.3164 179809.8865 168850.0284 180421.6338 213942.7103 226420.608 211056.7699 233893.9706 231886.2056 185045.3623 207855.8111 498265.9822 227792.8765 172217.7777 204733.7433 188887.2773 219947.4426 229782.3518 212043.5912 253365.3328 239294.5991 255077.4609 205084.5221 225497.391 233468.6684 219372.2746 232731.6235 950819.4869 1283203.821 426983.91 319875.4486 315.234_203.1 C01953;C03681;C04042;C05479;C10839;C14475;C14962;C15012;C15108;C15156;C15199;C15334;C15339;C20219 Pregnenolone;5-Pregnen-3beta-ol-20-one;3beta-Hydroxypregn-5-en-20-one;5alpha-Pregnane-320-dione;5alpha-Dihydroprogesterone;20alpha-Hydroxy-4-pregnen-3-one;20alpha-Hydroxypregn-4-en-3-one;20alpha-Hydroxyprogesterone;(S)-20-Hydroxypregn-4-en-3-one;5beta-Pregnane-320-dione;Urushiol III;3-(811-Pentadecadienyl)-12-benzenediol;Bolasterone;7alpha17alpha-Dimethyltestosterone;17beta-Hydroxy-7alpha17-dimethylandrost-4-en-3-one;U19763;17-Hydroxy-5alpha17alpha-pregn-1-en-3-one;17beta-Hydroxy-217-dimethyl-5alpha-androst-1-en-3-one;17beta-Hydroxy-6alpha17-dimethylandrost-4-en-3-one;6alpha17alpha-Dimethyltestosterone;3-Acetyl-5alpha-androst-2-en-17beta-ol;3-Ethynyl-5alpha-androstane-3beta17beta-diol;17beta-Hydroxy-44-dimethylandrost-5-en-3-one;17alpha2alpha-Dimethyl-17beta-hydroxy-4-androsten-3-one;2alpha17-Dimethyltestosterone;Cannabigerol;CBG M-H;M-H;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=ORNBQBCIOKFOEO-STZXPNGSSA-N;InChIKey=XMRPGKVKISIQBV-BJMCWZGWSA-N;InChIKey=RWBRUCCWZPSBFC-SJOKZOANSA-N;NA;NA;InChIKey=IVFYLRMMHVYGJH-VLOLGRDOSA-N;NA;NA;NA;NA;NA;NA;NA;NA 315.234 203.1 3;3;3;3;3;3;3;3;3;3;3;3;3;3 315.2524_255.3 62533186.26 26202256.32 22904614.09 23146862.92 4660035.497 5570512.912 3236355.007 3391836.425 4405803.594 3461498.691 2540652.916 2592727.658 4342453.77 2795678.938 2892105.093 3381560.916 2655043.497 3117806.698 2995195.343 3543170.907 3177451.035 3534779.092 2537929.694 3631127.464 3451511.713 3844556.449 2940188.872 3176612.933 3328450.153 2683960.063 3117974.074 3434565.186 3673876.994 2846503.042 3546104.468 4174386.768 4419529.861 3344623.328 3490567.973 3321732.099 3939019.701 3401971.436 3632299.911 4309951.446 4572765.955 3916503.541 23902054.8 19958772.83 19405580.91 19206828.51 34122201.98 33631390.29 2697855.82 3602831.865 7037303.843 3846530.386 3221276.862 3234554.556 2895923.721 3292767.723 2916727.259 4182748.026 11652033.57 7209282.585 3123194.948 3965085.982 8067878.317 9064683.466 2951653.528 2661411.281 3456082.093 2911869.635 3139689.845 4785581.601 2685918.064 3004747.284 0 4191688.405 1662274.995 3649031.748 2465178.918 3689451.809 2145120.723 3596326.126 1059843.774 2646774.069 2666770.1 4020954.957 4315931.977 2291120.335 2593461.885 4400987.727 3146961.129 4431294.381 38530426.95 41921502.01 22272246.91 27658238.75 42916879.58 34741307.21 3749567.683 3663513.809 3016467.477 3073094.452 3236848 3388144.808 3689702.723 2308764.622 2369974.233 3514472.767 1810530.924 2107204.176 2086246.626 2667537.207 2306501.934 9079280.122 2912217.715 3696737.443 3398987.589 3184997.461 3725320.553 3487239.341 3227381.96 3508913.576 2791869.898 3306277.158 3647680.656 4980992.825 3731581.327 2496926.381 2376667.284 3642714.194 3335179.914 3913072.687 3961549.33 5259921.972 4210155.564 5145054.692 3544492.394 4666369.082 4054478.101 3842940.057 26632151.91 34176736.99 24240841.83 22300196.5 24988773.12 25607511.67 2818659.547 3255150.914 2091335.441 1690225.024 10284050.18 2561405.672 2262445.634 1500131.333 2583883.38 4378766.296 5098813.828 2705342.722 2493805.645 2663637.54 4179277.808 9542369.282 3188190.526 4754969.554 3028204.563 4093437.009 3838304.303 923485.7723 1267830.762 1365593.989 1404747.977 2500918.75 2224891.481 1425133.97 1601581.2 6303491.612 1773826.839 1746289.45 1497474.595 1948693.379 1194879.46 4104927.939 4283290.652 2102558.341 2900614.401 41890355.34 29145397.49 25766913.96 35164811.61 315.2524_255.3 C08314;C15988;C19622 (9R10R)-Dihydroxyoctadecanoic acid;910-Dihydroxystearic acid;(9S10S)-910-Dihydroxyoctadecanoate;910-Dihydroxystearate M-H;M-H;M-H Multiple NA;InChIKey=VACHUYIREGFMSP-IRXDYDNUSA-N;NA 315.2524 255.3 3;3;3 315.8829_34.5 0 0 0 0 1081778.497 1016412.311 0 0 2243521.832 1536915.08 864487.8298 875302.0691 1349682.623 983533.846 0 1540076.734 0 0 2023517.673 0 1939355.214 1407913.595 831580.3455 0 3637216.385 3894423.898 0 982503.1351 1582845.182 0 0 0 1008854.076 2321206.269 1768993.546 1010365.847 1427539.931 1372351.743 0 1435111.357 1572948.682 1284818.291 1780182.392 790263.9242 1749761.059 2251168.831 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2233971.731 0 0 0 0 0 0 0 0 0 0 0 0 1264079.512 0 0 0 0 0 0 1170043.073 2219266.653 0 0 1011362.185 0 0 1487172.658 0 0 1573690.904 1569636.633 2430479.721 0 0 0 0 0 0 0 3429941.413 0 1841645.692 0 1321607.708 0 1014958.786 1742579.995 1076776.37 0 2134098.844 785615.3563 0 0 0 826995.306 1522283.527 1350625.663 0 0 0 0 1195936.423 1447390.582 0 1290361.073 1470915.001 1045995.107 1345928.822 0 1364294.832 0 889685.3047 734344.6513 0 0 1816494.371 0 2803955.868 3546973.686 0 0 0 0 0 0 0 0 1559770.245 0 0 0 590827.5783 1360101.871 426353.029 2240552.355 1363066.723 620630.7631 972247.8274 2135724.926 3223766.744 1366781.452 668648.5383 2050273.642 834400.7978 0 0 2542897.357 2180248.411 912247.7485 0 1484104.9 1309687.185 2844468.418 2191411.529 479005.7927 1863240.223 2421839.607 1042379.423 2748769.782 1010478.381 1508813.608 1450606.88 2191150.019 2182978.385 0 0 0 0 315.8829_34.5 - - - - - 315.8829 34.5 4 315.8871_19.9 0 0 0 0 315919.2166 1088245.598 423539.326 522432.1868 835042.9657 449403.9518 0 934065.5716 1179462.712 0 629308.1513 1826872.259 225594.2572 400577.5897 404297.9994 349983.2929 321742.9458 426100.8473 394799.5232 470246.9378 0 0 586513.6773 266047.6505 562898.1768 772837.1109 958726.5911 921223.9543 282977.8135 316121.7072 330506.4096 1231483.575 505114.9929 266356.8974 623172.9708 1079695.646 877169.1893 0 791084.8796 426661.3966 0 0 0 1547203.828 1851426.207 299610.6264 270004.6576 1059201.094 1036903.907 736022.3654 291481.7202 508709.9723 351581.8459 501532.74 548302.1067 572479.4446 726424.7439 1211114.549 186413.3271 6479151.771 714080.1485 793655.4033 1487232.732 859802.2289 1098950.722 635360.1183 508781.6988 1366144.292 1060968.619 703736.571 660565.1296 197254.1068 904544.6341 1115413.642 394797.8493 286879.9286 759753.1674 393057.1835 229179.7424 616223.1722 907174.4037 660631.6674 635027.4292 377335.6416 725280.7819 681440.4524 377369.2158 932664.1847 0 0 0 813085.5125 797239.899 0 325300.2206 867901.4758 1089205.918 1195357.254 1829375.449 964469.7643 2276245.604 401773.5119 1614674.122 1159446.694 0 0 0 492340.7979 0 0 1591839.61 229404.7454 825406.8556 0 0 0 917803.4527 1610229.423 561362.7449 832488.669 1394178.907 1178006.58 77836.55734 729585.9989 1538963.756 0 0 112237.2949 0 835097.6457 0 1105106.607 435996.8747 348482.7147 0 1383555.831 0 0 725728.097 3343798.075 919902.744 1320631.992 431202.0858 583713.0789 680088.3116 742465.1411 0 641248.7542 680974.6186 791283.8989 0 0 0 0 487663.1385 0 0 0 0 0 0 0 0 720381.526 469095.0403 0 0 0 1085069.863 0 0 0 0 0 0 0 750249.0004 0 0 0 0 0 0 4303136.101 572968.6004 324444.1503 714205.0129 315.8871_19.9 - - - - - 315.8871 19.9 4 315.9261_183.6 386243.4974 0 0 0 0 0 0 0 0 0 0 0 0 0 115244.9624 0 0 231521.8351 0 296040.668 0 0 331338.8168 190565.5988 0 0 145952.29 0 0 0 157679.3057 494803.9206 0 248029.0045 240145.3296 0 188919.172 0 233758.3666 160018.9304 0 0 0 0 0 0 0 0 0 0 0 0 0 179461.8983 134253.6206 78002.36965 224495.4174 189574.3004 247256.0647 250741.2819 362006.8322 152991.8708 199544.3887 142880.9434 511988.4153 390035.3081 374107.9429 263344.9157 439495.3074 317011.6567 150832.4593 238462.4632 319669.5358 585495.7867 437621.6299 381264.1965 367872.6743 303069.6818 276455.4969 173716.6174 244283.3252 200081.5685 170484.6896 223482.6287 286493.7926 303824.3882 144584.6553 122759.372 289115.1715 158996.34 271408.8818 196164.2478 201420.2783 99757.23337 40383.18653 0 26266.63737 150378.7 0 0 0 194289.8106 0 153867.6864 158856.1751 251677.3492 311744.0915 156191.6579 207376.3092 310404.6732 217717.5144 144226.1143 183846.9007 327048.2674 221277.9144 252008.1649 413482.6045 231380.8294 239324.4464 303198.6909 658557.2338 395485.2726 246148.577 116579.3163 255108.8742 433654.6553 138535.7895 259851.5459 164181.5377 325823.7718 270260.3094 183248.7887 179300.6624 227320.3505 302920.0126 167201.4707 237793.3679 190798.0705 255571.8694 338787.2701 348547.2529 449810.6543 0 0 0 0 38717.19181 64250.5787 126637.26 176039.5625 246881.9619 299343.8003 256797.413 313199.7256 235927.2559 441562.3141 172607.8482 49648.15024 293627.7649 160726.3192 315485.3885 142205.6882 193465.9303 209890.0733 222148.3423 177337.7588 395708.4508 296173.9794 784856.6352 131448.7439 266193.1026 334976.8492 444180.1735 257846.8645 192757.7988 170598.3003 185327.6504 106585.2511 170639.892 199497.794 126132.5251 229306.1324 261347.272 224583.7351 324668.0214 444780.435 528648.2682 0 85802.43646 0 11484.4503 315.9261_183.6 C07461 Chlorothiazide M+Na-2H Unique InChIKey=JBMKAUGHUNFTOL-UHFFFAOYSA-N 315.9261 183.6 4 315.9875_26 2223843.841 1577166.627 2431325.182 1214033.433 0 0 0 0 0 0 0 0 0 0 0 0 3515282.672 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 1236079.448 1648982.278 1603159.201 1089657.383 1212787.977 1305795.589 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5077412.421 0 0 0 0 0 0 0 0 0 0 4247886.351 0 0 0 0 2500660.335 0 0 0 2110921.292 0 0 0 0 1788305.017 2373210.598 1289318.934 971877.5781 1051751.909 1307256.469 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5763540.462 0 0 0 0 0 0 0 2759486.456 0 0 0 0 0 0 0 0 0 1216001.1 1299189.622 803382.0161 1448005.731 1719031.979 1787891.188 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1254942.633 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1428000.511 1565284.397 1335313.887 2465467.532 315.9875_26 C18756 Phosmet M-H Unique NA 315.9875 26 3 316.0433_34.5 0 7426237.415 9035206.268 8627020.771 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 3831729.127 4006739.365 4137283.107 7421346.54 6550773.977 6135894.554 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 0 0 0 0 0 0 4137665.173 4693996.671 6235814.886 6945570.301 6440355.174 5172950.443 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 3707023.961 4219923.79 4026284.343 5271558.892 4778382.262 4809038.445 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 0 0 0 0 4955201.605 4467915.334 4977767.173 0 316.0433_34.5 C04336;C20567 N-Glycolyl-D-mannosamine 6-phosphate;78-Dihydroneopterin 23-cyclic phosphate M-H;M-H Multiple NA;NA 316.0433 34.5 2;2 316.0528_43.4 0 2920645.809 2523514.388 1813018.747 0 0 383783.9965 0 576133.361 291283.6395 0 0 0 0 0 268340.1231 0 587981.0173 0 0 0 289880.1035 1169490.644 0 0 0 479324.694 0 0 0 623432.7581 0 302028.5175 0 0 256964.7918 437608.2467 361543.4252 375896.2186 0 594737.7657 0 0 0 0 0 3762181.955 2443501.067 3110326.022 0 0 0 0 0 0 0 0 749158.9837 0 0 1588909.197 875029.804 2073314.021 1350013.271 0 1819710.771 0 1971473.022 240004.9413 0 1704074.621 0 0 0 0 728891.9253 1127409.092 0 0 1469821.693 0 0 0 453456.587 0 0 3260014.129 409904.1987 1034611.12 470808.0361 0 0 0 0 0 0 0 0 0 0 0 0 2493729.093 0 1355492.428 2079260.613 1339260.488 909290.8336 0 0 0 0 792721.8356 0 4396392.039 493271.3979 0 0 2286769.414 0 0 0 1355412.784 0 0 272556.4181 1097693.187 877318.0898 1039012.216 0 483180.4046 721893.4578 652551.0633 944872.6934 0 1059646.565 0 586984.0584 858197.3201 733772.9407 0 0 0 0 0 0 2411533.296 3104773.715 0 0 0 0 1586682.908 0 0 1048190.01 0 776224.3879 384691.8962 1934368.838 0 453476.2862 0 464529.7729 420962.2008 0 813894.3811 0 0 573854.682 0 778989.7001 1631975.727 0 0 0 0 1402558.742 835481.3225 375871.1845 619540.76 593079.4871 534363.2825 702582.9147 535209.305 0 0 0 3806042.293 0 0 316.0528_43.4 C08164 Nilutamide M-H Unique InChIKey=XWXYUMMDTVBTOU-UHFFFAOYSA-N 316.0528 43.4 3 316.0729_191.5 0 0 0 18523.99003 173683.1146 79366.85112 195725.2554 0 0 0 32996.66903 574284.099 0 0 326960.9228 0 391242.9691 423380.3642 0 105126.5486 0 0 0 377641.0256 53365.94228 40853.07774 0 0 0 56854.16136 50543.30812 0 0 149213.4688 0 0 214263.3455 0 0 0 0 37361.56042 15797.66449 0 0 0 0 57006.1003 150358.6179 0 0 24981.39305 126533.1758 0 0 171832.4098 67478.17443 0 0 218518.1204 0 0 0 0 0 0 318371.4318 0 0 81624.93521 0 157471.6526 64643.5557 75567.70431 0 127038.6673 0 176758.3265 85352.87217 0 103181.0707 71541.10573 75603.53703 0 71237.11087 0 0 0 55394.37877 0 43044.08761 76282.35889 0 89601.30033 71034.1143 77045.01266 89308.47195 0 16551.65265 35726.78334 160417.0357 644862.7427 0 0 0 333471.597 0 113982.3779 55698.85631 84811.32451 0 55900.60922 162577.1832 0 0 0 100018.587 98524.66353 0 96486.99581 161171.6867 116428.3115 0 76331.11166 88687.28708 74894.30876 0 0 0 0 0 79609.50483 0 107910.5675 103274.4615 0 293646.8184 0 108482.3228 78491.25914 0 68941.3165 274059.028 141276.5069 0 0 32527.97365 41696.38015 0 378798.6223 0 525036.8638 131640.4239 0 33759.22955 0 46343.01058 0 147113.9106 0 0 0 109891.9499 0 0 150823.045 0 74563.16526 83351.88651 0 0 0 0 364083.0974 183408.8758 67644.31387 127595.1432 0 0 166964.2144 0 128107.6222 0 0 0 0 0 0 107266.039 0 0 316.0729_191.5 C09338;C10572;C12236;C16612;C16997 Annolobine;Anolobine;Balsoxine;2-Phenyl-5-(34-dimethoxyphenyl)oxazole;Oxoassoanine;Dihydropratosine;Citalopram aldehyde;Michelalbine M+Cl;M+Cl;M+Cl;M+Na-2H;M+Cl Multiple NA;NA;NA;InChIKey=BBYAFETUIKMLSF-UHFFFAOYNA-N;NA 316.0729 191.5 4;4;4;4;4 316.113_20.1 0 0 0 0 226028.9141 178902.8515 0 0 250993.1655 91444.00241 65137.15689 405152.41 431734.9804 645378.7492 0 76708.44373 752714.5262 0 211842.0572 0 270950.3987 82576.83517 0 72263.86776 277441.3849 238152.8722 0 43703.89459 37131.38168 113091.005 435069.9391 0 0 154889.7443 0 215113.1992 99401.24684 48810.76002 0 103620.4795 0 98803.9955 333181.1799 0 171852.7818 482595.696 0 0 0 0 0 107469.3033 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 732173.6515 0 0 0 0 0 0 0 0 0 0 0 0 696753.5121 214375.6757 0 141083.092 0 0 0 0 0 177423.8127 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148018.1705 0 293204.0721 0 0 0 0 0 288691.6023 0 471527.8382 0 0 0 0 0 527869.5511 0 0 134904.7463 0 0 0 0 0 158007.7173 0 0 0 0 0 0 80942.39031 0 0 0 0 0 0 0 0 0 0 0 0 162996.8547 0 80026.00068 0 0 0 0 122094.1099 297051.9312 0 0 115136.952 0 0 0 0 0 0 0 99184.93949 111412.3275 128663.2961 118034.0566 0 0 135227.5301 109610.8925 899526.4896 0 0 240881.0766 0 108252.0254 0 0 0 0 316.113_20.1 C04540;C07319 N4-(Acetyl-beta-D-glucosaminyl)asparagine;N4-(beta-N-Acetyl-D-glucosaminyl)-L-asparagine;1-beta-Aspartyl-N-acetyl-D-glucosaminylamine;Sumatriptan M-H2O-H;M+Na-2H Multiple InChIKey=YTTRPBWEMMPYSW-HRRFRDKFSA-N;InChIKey=KQKPFRSPSRPDEB-UHFFFAOYSA-N 316.113 20.1 4;4 316.1693_25.7 2263617.801 3259465.248 2186503.153 2127859.058 3458782.097 8830590.156 0 0 0 0 0 0 2236947.945 0 0 0 4219388.46 1236126.31 0 2195997.674 0 0 2664043.518 0 0 2219362.846 0 0 0 0 0 0 0 0 0 0 4988800.515 0 0 1421201.379 2279281.476 4860569.194 7788851.283 925431.6103 0 2651369.699 2280382.367 2348689.313 3917167.82 4797611.828 7017210.516 6569313.731 0 7893167.079 0 0 0 0 0 0 0 0 0 0 0 2146235.79 0 2227962.625 0 891913.4733 0 0 2593036.579 0 2211864.964 0 0 0 2285702.238 0 0 1504649.851 4998542.481 4140274.484 1931379.854 2005598.838 3276963.641 0 0 0 0 0 0 1160248.131 5970006.647 5451523.325 3971602.501 4677608.737 3509820.822 4262801.484 2820178.27 0 0 0 1319067.305 0 0 0 1973648.747 0 3761421.244 0 3433884.984 2269665.259 3900695.892 0 0 1809941.973 0 2014826.521 0 0 0 2938331.427 6929632.004 0 0 0 2938339.359 3995651.966 4723435.305 0 2346125.302 2167355.611 0 0 0 0 896149.6813 0 3328384.612 0 4043019.656 3026281.298 4569650.875 3112843.614 1819430.778 1862540.83 1001106.372 3145307.876 0 0 0 0 0 1362949.622 0 0 0 2500649.032 4525871.86 0 4129953.677 0 2248955.835 0 0 0 1957360.743 2772329.476 2896279.424 0 0 0 0 2687181.27 0 0 3984651.867 3127959.723 4715254.906 2877314.369 0 0 5121537.029 0 3509424.759 1747193.3 1644498.995 3446175.304 2471751.867 316.1693_25.7 C10157 Lobelanine M-H2O-H Unique NA 316.1693 25.7 4 316.2558_254.5 11039158.09 5505312.417 4996644.934 4521424.273 824441.4597 645651.3289 767593.9614 710568.6814 622093.5624 815761.4047 676928.8758 662827.7453 547591.4107 665293.0414 775241.1089 714643.7254 541955.8148 669248.579 779317.8421 862683.3202 762813.9136 631676.2503 754039.2668 818716.1283 757446.2571 755860.3681 744992.669 556383.5823 598651.713 747460.4988 702885.4286 704605.3928 739817.363 698150.7763 477137.6992 620574.6056 422312.7318 892278.2751 740316.7143 663064.6468 580125.0424 820963.7368 620851.6241 688353.3569 826109.4829 863075.4113 4619933.502 4523355.591 3303372.273 3311990.5 6918768.419 7125177.254 451099.2803 374552.7192 0 760909.4933 812319.1269 582587.4816 709123.0048 617936.2266 700896.193 928880.0852 1234979.582 1340586.153 693363.837 828780.098 2216241.268 2740787.623 757505.0011 685742.8371 581881.8862 616181.126 951808.5012 866941.2701 1508823.861 561070.2566 1007072.957 0 328609.1396 838840.6995 666864.0698 0 931720.4803 659102.7567 642523.0408 855880.6997 866586.2208 932513.2975 661063.8238 822482.3562 511559.118 1156834.35 1004884.829 900999.4651 6752404.319 7688080.319 3541674.742 4639166.986 7190501.297 6784632.874 739345.5447 976656.7085 769702.1292 961859.4075 1702395.597 638834.9373 1062926.338 640189.3536 909858.9634 1003055.554 544975.6676 449567.889 764661.3648 466653.6767 727854.8701 956027.321 965332.1974 820540.839 809067.3732 687777.5772 890889.2366 951867.5901 660912.1199 1063550.651 866678.4464 664938.9763 1125295.501 967174.9483 893723.6087 728654.9377 824167.6616 968894.1344 1374392.991 939467.6709 940081.545 872798.5686 1255100.543 1080375.485 877075.9398 1043356.279 46468.95264 738346.8708 6398626.214 6940185.086 4283718.056 4074728.383 5570050.079 5443870.251 430658.7423 524717.7697 429900.9184 505796.5197 917438.9 476012.8413 599476.6351 778355.5596 814262.9171 694003.8558 427879.0577 588961.9342 812023.6198 706976.9992 522466.9385 1553342.925 453515.209 698230.839 594880.5651 349601.0525 443464.8569 676817.8263 355027.9949 576969.6047 726383.1027 692236.1695 661200.8427 752586.7677 399166.7561 1273995.508 1204652.906 669516.8288 814025.4029 473890.1653 620763.2015 983956.9637 915619.9516 444657.5539 0 6640570.854 6595329.959 4115593.208 7287518.006 316.2558_254.5 - - - - - 316.2558 254.5 4 316.2559_152.3 335322.0792 2335988.061 1619555.858 1523296.142 162831.4539 137757.0517 102702.2743 73723.31082 93268.38082 95034.32633 138174.503 131798.3771 132056.4379 110255.1068 55468.54485 156888.4654 124603.5406 66385.78192 36046.68624 139517.9372 98094.62388 141348.6509 152460.4455 125079.4351 169526.3608 148182.7082 90460.83106 110308.237 95998.00634 618042.8715 79860.35098 33132.74965 81868.16524 141330.6878 183280.7487 524071.0413 127542.1448 101240.9417 51673.53301 72460.33088 111316.6981 127018.1801 73116.86793 102582.8579 156652.6686 114081.4908 1528915.795 1543677.126 2276980.687 1461160.535 1935827.709 1898978.164 135317.7084 122599.6007 0 235584.3228 194502.0414 220505.4126 17891.6739 112102.0554 117932.8152 181066.9631 169183.1621 146238.4147 225004.9238 0 220795.4674 194492.279 103357.0422 346625.7711 149412.3095 240437.7197 174354.0236 196474.4144 120951.2631 187702.5547 60127.97938 161652.8123 71004.37953 0 100561.8145 87575.2418 56436.30382 117616.477 324961.7708 100628.2737 78155.3113 118643.9659 82488.2991 87252.7083 52078.9101 0 171849.6017 187574.1421 1843458.848 1874734.834 1475991.819 1958883.687 1789007.363 1789200.174 218368.5031 141229.0931 46097.28679 32022.94626 180560.3799 111335.2368 134623.2783 8687.453493 110834.1001 275370.7631 164949.5637 0 46065.9389 107705.1091 96263.77597 164816.6572 205686.3521 105254.6064 91945.92718 144777.4158 206315.0274 180633.8112 78043.7853 165508.6725 230991.3937 77390.84755 183430.6436 76451.0552 222219.9984 95965.75637 68178.22011 175556.7425 101450.3476 148731.1139 168792.0412 130886.0095 115019.9013 126059.2944 139345.2142 206852.6651 200228.8145 209086.9532 1668960.002 1704382.25 1947190.068 1801526.342 1555994.86 1601679.129 134801.4749 76077.61213 120510.7242 0 0 0 11921.50648 109433.0757 363552.9736 367946.3012 218465.9374 0 112252.0938 107292.0516 282462.6776 657374.5802 358943.3512 87981.19741 80647.07076 54913.51282 73517.44774 0 130736.4586 133330.1542 0 0 0 114912.2991 0 221869.1726 0 19097.37312 51580.84057 49812.71322 0 0 269812.1934 57772.14197 149135.1529 1580059.594 1565988.271 1970443.394 625604.6646 316.2559_152.3 - - - - - 316.2559 152.3 4 316.256_204.1 662308.8041 0 0 0 381235.672 329305.1596 390471.1099 332992.3721 262317.0161 379628.1927 350064.6501 301270.3874 325815.8549 194304.8992 295086.814 316591.0124 276514.9031 375948.9269 385487.8484 379004.9539 345320.1643 316969.0425 399799.2579 395262.14 294392.4344 327440.741 425616.5564 377422.828 448458.0504 392844.8665 425869.3333 512555.5314 279367.3464 348765.5737 335396.0229 320545.3812 356646.3092 422375.866 358989.4146 468036.5279 347154.3103 376650.4962 414693.795 316805.57 314392.459 310601.941 234248.5655 291290.0523 0 235619.0855 197844.4126 349140.0839 379406.2129 352296.9848 427818.1906 403221.7264 321970.9578 387888.6672 402740.3992 372799.4876 341917.0936 440785.3497 1001999.222 319257.7302 392914.1951 428278.0779 439846.5472 346082.6108 211661.5322 426301.3131 347039.1013 314400.7741 329198.9061 358642.1425 377961.9633 336413.4545 251255.7882 324065.9104 371040.6065 281522.0512 373356.1227 348742.7745 266512.4675 317241.8375 415369.3428 254618.3787 296333.0473 340334.8241 261960.4949 206143.6891 350562.7596 292984.9287 326560.9864 236536.984 201226.0311 413127.1244 238455.5929 246776.7373 157081.971 0 355931.1849 428637.043 462337.2488 417834.829 283053.9189 256333.413 509057.4295 567525.4963 344095.4474 203635.8197 390759.4033 482265.4712 370224.8107 256594.2342 367467.837 364230.9992 423528.7741 400401.5877 240534.9896 359342.9447 342081.1113 363123.6805 194423.5217 289309.7229 337518.3024 306124.4899 404943.3123 233213.2547 405273.2433 290593.5253 386946.6504 215865.7174 389985.9201 391162.739 357142.3635 407361.7651 470723.7432 444184.4065 300594.1437 250044.8112 405872.195 275961.7691 492591.7255 177702.8533 252611.0496 0 196168.7265 0 305851.7412 441336.2699 375164.1514 541139.4019 662141.8137 316962.0937 394708.1952 187269.5214 276157.8201 342375.4799 256070.363 262571.1194 424802.3999 300371.3827 343371.5663 344659.0482 299237.6453 319387.7644 407886.7367 368069.6467 376199.958 435129.306 267839.5227 269170.8338 335649.0718 336900.9425 355792.6849 184226.4758 342108.0535 351819.639 436685.2416 390316.0329 318404.6898 318635.4777 464153.805 158138.1888 468876.7406 307084.779 380217.1754 347223.0547 268049.081 0 444173.1815 316.256_204.1 - - - - - 316.256 204.1 4 316.7894_30.2 0 0 0 0 786882.1962 786541.459 895496.3623 2244574.015 1197966.245 1634545.884 1272104.861 1020304.273 2261811.964 1481257.791 2397892.131 808398.5623 2272762.336 763830.069 1220365.875 1334942.941 2394539.221 1521048.284 4018351.587 2040584.16 1134288.191 1229173.721 1748880.664 3555437.084 690251.4356 1057156.256 2198260.291 1118813.975 1124837.622 778596.9761 981960.8661 1904352.128 1292190.549 1248385.224 2376010.59 1389601.933 2686112.147 1313009.731 1077159.204 1223482.084 960966.7775 973644.2255 0 0 0 0 0 0 2577185.75 4305425.626 1875078.611 1919609.845 1098647.625 1449623.754 2509414.271 2146089.425 2416470.586 813426.4065 726904.0483 2639893.682 906383.6474 1602589.417 1012929.9 1613537.973 850725.9154 886610.9281 1340007.929 2557758.631 1145529.497 962210.2838 1154332.469 1783736.869 1191967.294 877346.7412 787553.8084 1796405.009 1904652.459 1448031.939 894023.0879 2273045.06 1081458.333 1602533.635 2836132.054 1488391.048 1840242.551 1799360.212 1377257.266 1352586.943 920302.677 1130497.007 0 0 0 0 0 0 904521.9276 1361487.862 724991.5152 2054965.743 1858138.43 702537.5119 1995758.469 1788999.741 2378301.435 1033996.698 1398082.4 3001771.854 1008659.93 1616937.061 2494035.503 1500660.522 1345604.415 2493588.966 888089.0672 734428.4261 4851020.432 0 1438768.664 1739450.91 0 2274951.42 1588540.177 1380543.454 696038.9062 1611241.274 1476314.34 1895125.541 893775.071 575361.3793 3276264.021 779927.5021 3296390.986 1683729.303 1319974.164 1030471.11 1002428.3 549127.1206 0 0 0 0 0 0 1017136.56 928630.8226 1067044.868 1980890.025 1464622.127 1324802.499 1805076.292 1211374.427 2361057.332 620224.7553 2581679.397 714073.253 1054719.808 1080818.918 860112.6128 692857.8172 1564451.985 1280470.173 1383829.621 1772399.342 2344717.293 2067220.254 1515194.417 989808.0715 1060470.154 1221301.425 1345576.138 2140819.677 1771294.115 1660289.855 1814301.97 5752513.568 914084.6402 1706004.956 1461146.979 747501.5521 3207063.711 1358358.812 990314.9789 0 0 0 0 316.7894_30.2 - - - - - 316.7894 30.2 4 316.8047_56.3 1776867.113 0 628112.9871 518360.7299 3879477.152 3998586.078 2645402.475 3169719.624 3514068.351 4736785.937 4165669.903 3831193.345 2930867.382 4100153.997 3110128.907 3579169.234 2765396.462 2982094.563 3429061.542 3748571.711 3226458.351 4977667.72 2570647.409 3875600.148 4221707.948 4265836.457 3265183.502 2784596.642 3987850.486 2842210.762 3486423.38 4103520.911 3342019.208 4029208.491 2762134.973 2152874.775 3388911.087 2590512.362 2588076.316 1943775.077 2180101.961 1836222.351 1759916.07 1382591.52 2116262.722 3223262.004 0 350892.2658 444518.0017 0 0 0 2742300.808 2902370.987 3973043.2 3117146.263 3513926.732 3439577.116 3461908.297 3279646.648 3490934.507 3519864.259 2264134.647 3611644.836 3912081.345 3103249.418 3403370.907 3407887.975 2920078.69 3719418.689 3286190.866 3590219.288 2532888.714 2813431.329 3605181.382 4087146.536 3360969.95 3130056.328 3598689.604 3222795.743 3483702.835 3687656.056 3479482.413 3766032.795 3604038.431 3138337.938 2950812.82 3535354.959 3187500.527 3795667.609 3301210.758 2986350.329 3584110.28 3544153.309 0 0 0 0 0 0 2537915.527 2804546.309 2623491.464 3456997.065 3090139.104 3765834.93 3326134.324 3841075.012 4060261.716 2951334.168 2750255.468 2620588.507 4986113.181 2959367.474 2754832.853 3187664.022 3235668.202 3568126.918 3264481.543 2684788.199 2372698.468 2326370.395 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738450.4792 381394.1166 271980.629 613951.4101 458993.6628 334083.7242 262485.3918 562671.2997 0 338152.3121 520463.8977 540770.2273 565226.5258 480440.0271 0 454951.6579 485217.7264 246990.3399 291808.2326 334283.3294 441815.9579 543165.2563 435392.915 421894.1481 420219.1901 0 0 0 0 0 0 0 0 0 190023.0513 211212.2676 196169.3878 283683.7149 305951.6463 279572.3718 346865.9138 375343.1233 333980.1016 272434.0236 209627.6609 381162.7798 367655.1692 450479.8878 481864.0234 273103.7086 482400.2067 305317.5134 265189.0193 479733.4385 603636.7622 532329.8266 423407.7106 530002.2542 569488.9972 571849.945 511363.8991 430213.7557 623027.1524 438086.363 553415.4702 421373.6242 476103.8622 395560.2806 694616.6907 372688.6896 361736.4748 584606.9716 484464.0407 0 0 0 0 0 0 0 0 0 0 220088.4811 220890.7592 260847.9759 302376.6651 273195.0632 370923.1948 480787.5055 299336.1874 586838.4681 490272.8586 367752.2205 426731.1474 298767.3327 371871.5922 313603.0444 420651.5704 217234.0988 194233.1628 431351.3686 362044.3749 436197.2018 599265.9671 433136.5063 479651.6341 741324.7877 477354.6191 538942.5581 372089.8523 365732.7404 314061.1608 610338.4156 414419.9006 514918.3269 426091.071 546207.1724 388336.6729 434781.9575 411452.9421 0 0 0 0 0 0 0 0 0 0 0 150825.3556 343105.2224 473903.7494 0 0 330062.0956 424562.6912 548846.3187 741344.8626 695074.6628 392042.4931 411602.4938 493487.4442 453098.3258 340624.7428 407778.3594 349895.0725 386991.2 217070.2035 0 284516.0477 430827.3213 530661.0714 435506.9126 73738.46717 655254.2036 346431.78 300131.4689 196399.5402 406551.2008 358309.4516 462301.0285 404430.5758 290607.9081 0 0 0 0 316.805_199.9 - - - - - 316.805 199.9 4 316.8236_44.4 2023639.335 0 0 0 3355666.675 3464668.176 2306049.209 2129916.038 2088934.763 3142273.529 3098326.583 2617392.717 1783205.863 2783960.794 1965447.538 2217786.096 1591757.771 1902691.265 2480668.832 2589183.999 2002873.903 3241829.571 1495255.409 2734828.734 3211290.028 3170226.934 1846442.969 1727401.73 2959769.436 2602690.64 2112552.42 2906201.933 2000271.033 2708685.444 2604979.066 1884759.723 2123614.788 2690680.791 1841198.726 2394340.282 2183100.342 2700489.51 3174037.386 3122239.89 3591155.451 3119181.856 0 393201.8173 0 0 0 0 1591275.184 1781034.606 2747670.222 1826425.209 2319842.509 2005423.044 2288597.636 2265000.993 2113427.746 2213935.607 3590585.661 2870839.818 3600692.136 1870369.97 2668948.661 2399483.209 1361455.715 3168284.496 2233399.729 2983440.666 1671213.703 1721887.103 2789774.002 3057654.39 2156939.52 2193968.211 2857470.399 2141862.035 2803797.632 3244796.969 2815823.486 2490401.385 3058659.136 2016315.743 1600814.406 2672026.876 2271849.48 2765432.585 2528759.673 2160884.61 3043383.855 2932742.485 0 0 0 0 0 0 2045607.171 1915829.105 2997217.562 2627601.449 2074093.951 2625328.068 2396109.817 2900990.169 3393837.496 1952817.352 1936912.778 1729815.926 3558362.478 2011436.721 1700144.597 2053314.319 2497062.413 2924144.097 2027018.63 3190846.503 1546187.871 1559977.148 2295093.554 2616316.4 1453132.124 2029540.182 2606112.82 2404000.169 2929270.79 1715224.967 3192450.733 1959525.321 2242891.972 2147208.995 3320250.798 2549024.486 2497616.79 2274856.606 3894129.94 2710051.692 2706773.068 2584682.66 0 0 0 0 0 0 1748956.279 1857645.863 3277892.841 2183021.839 1810689.232 2376094.484 2950402.872 2639452.221 2854256.212 2236458.687 1886965.71 1992772.393 4330256.377 3284589.827 3747445.133 2846015.402 2631373.286 2449296.936 2043325.94 1900049.554 1960712.288 2219350.802 1406572.188 2013595.395 1085892.596 2105742.054 2767571.638 3005163.171 2129113.789 1485076.854 3028942.999 1886544.594 2587342.429 1716038.715 2707665.391 2400610.564 2853107.459 2391804.793 2527631.313 0 0 0 2163093.558 316.8236_44.4 - - - - - 316.8236 44.4 4 316.8467_27.2 533132.3024 0 273591.6938 308108.9316 618467.9257 791970.1388 1736103.915 2275243.548 1653579.245 1246420.396 1202359.548 935255.8575 2854468.369 2525858.261 993652.606 1654423.599 2089805.298 1725477.276 1682382.757 1016995.132 2489802.011 746516.1882 2860215.765 2183743.625 1193310.462 484768.1424 2110576.087 2317665.72 1258093.687 1693381.539 1804014.388 1227845.956 1206397.411 265903.9326 2196656.943 890468.8439 1326449.596 885734.835 1490176.963 2309334.281 1775769.631 1377746.143 431761.2514 1301131.411 576655.3539 713855.7453 0 425061.0492 301668.3643 0 1108450.302 918688.7332 3033846.39 1817253.922 950252.0937 1403124.645 1814301.297 1103354.778 1220234.812 2743678.075 1547928.038 1693450.821 1336758.647 395231.7261 1556916.546 706503.3647 1092283.169 1583218.61 1430961.162 1764346.95 1524235.647 1484540.055 1137655.867 788831.351 1018588.227 2018369.521 1626446.387 2004187.425 891204.3673 1049223.924 1280167.516 2736816.459 1394627.384 2365165.395 1031385.268 1741851.58 1250072.741 822492.1649 1014487.521 876342.9907 1352298.936 2556351.208 1863578.939 929314.726 0 0 0 982463.1732 0 337436.0311 1688749.523 1434792.956 911781.7593 1990778.05 1569781.364 1272230.887 2424855.442 1060557.253 2206299.14 751654.8942 1464843.963 2053080.601 1077934.357 1225372.876 1343821.233 1089573.753 1595292.128 2165560.151 1115411.624 922769.3202 1917261.087 939527.7253 1365691.001 1642882.518 2710484.106 1680031.659 1480478.82 0 470676.4139 1372997.803 1759663.565 1853109.745 1633733.723 1700628.684 2119342.08 1675979.612 868022.6819 2835786.584 1792864.314 0 1628843.603 1706670.22 0 797985.2862 1100920.196 840360.0053 1205021.528 0 1563067.554 1057204.466 1016854.469 1544011.482 1255945.638 1681851.706 1496130.126 2444008.275 1829923.24 1193957.921 2690302.092 1202191.76 1312363.936 554065.9426 932986.2714 1355669.746 1379339.476 1821803.537 2185875.723 1543847.92 1985990.416 1262978.373 882373.8007 1953276.188 1728792.386 1978539.25 1038691.48 1991043.743 1225534.367 1731111.223 637401.9712 2436178.378 2384541.069 2384321.928 1424173.909 1391910.664 1648080.086 1934760.82 1075369.686 1559058.121 395837.5348 0 551682.7921 316.8467_27.2 C04285 35-Dibromo-4-hydroxyphenylpyruvate M-H2O-H Unique NA 316.8467 27.2 4 316.8808_109.6 1002378.164 0 131450.306 336910.907 412298.1911 1109181.048 2324315.993 2058518.98 1805335.475 1612893.051 2066620.005 2589263.088 1889245.176 2068731.273 1548403.33 2377089.834 846644.7585 1830352.223 2530827.31 2138024.16 1444865.841 1168955.89 1505733.821 1409397.516 867596.6076 1736991.367 2065015.588 1530827.051 1330582.156 1392688.615 1606649.254 1768772.536 1548848.209 2534475.119 876952.5885 1938299.643 1886662.961 1918010.317 440797.7326 862152.0681 2092653.654 1115307.538 476819.882 789525.91 721904.0851 1002830.42 145629.6191 202570.6637 269683.9151 441878.4726 300019.1237 173683.0088 3066205.462 808251.9839 3486428.422 2202125.351 1392483.397 3608951.56 914464.541 1452598.096 1858220.832 3320051.662 1250815.48 1429383.74 896312.6401 1346291.546 1938856.679 1760640.893 1406413.138 1051056.843 1389764.183 1171246.452 1603878.349 1427285.506 2370016.648 1263389.218 695470.5792 1836828.371 1969557.253 816836.665 1226672.788 1896698.375 1114267.981 1251369.098 2011795.138 1645212.962 2116268.514 1570784.09 1526500.608 1125742.316 598233.7135 1507768.145 993854.6693 994756.6875 223209.726 106624.9003 61095.22941 185174.0585 0 392319.5558 886947.7656 1136628.188 1280770.731 2612708.967 3389433.974 1624144.394 1403891.908 1803793.575 1708365.78 1675645.34 1507403.867 2123093.705 2184009.832 1192317.37 2057299.143 2081774.803 879282.8956 1268142.532 1027886.932 1907400.775 2016310.407 2386301.116 839707.4841 1151847.872 1901330.774 1518905.64 1749182.376 2688334.712 1216304.833 1660239.408 927841.0249 1671217.71 1028848.744 1348068.449 2219201.589 1565069.35 803207.2859 2037050.754 1012663.955 649264.8376 1851695.132 1286844.495 34825.82609 190602.7731 0 520068.1411 0 296821.2169 1563865.482 1671822.232 2044685.397 801927.171 1801661.057 2029216.91 360381.3701 1406866.727 869526.4981 1351510.744 1380108.571 1520529.794 2025614.301 1641607.305 875696.5446 1486602.163 923946.4419 1498950.359 2155783.409 1383110.666 2336770.328 2504489.693 1827508.434 1373207.899 2526590.527 1534706.698 1541370.977 2022830.965 1587650.139 191032.5141 2064862.679 2087150.816 1080169.77 2622959.734 1351489.774 1647981.336 1732498.01 632818.0442 586802.9182 183212.483 307847.804 342295.1651 1665325.239 316.8808_109.6 - - - - - 316.8808 109.6 4 316.8993_183.4 328384.6601 224555.9308 123594.1189 0 370710.2921 259083.4363 336724.3618 318903.3847 835910.1739 488047.5668 476438.4759 475354.6299 449525.9442 760530.1395 621353.8911 764266.2201 361476.8523 400305.6612 701628.2723 375574.7317 697945.0509 522592.6921 566779.2934 405038.88 446084.5306 534723.4202 641781.1989 379761.0431 400616.5569 231785.5888 367149.9452 418136.1436 389855.5318 434212.9982 584686.9781 292525.0094 541569.1533 654874.9849 766987.079 339474.4324 313062.2087 389253.9104 735382.5958 893932.2131 358128.4059 347221.5544 204974.3707 194700.2069 150499.2317 228219.0144 140685.9158 319967.1257 0 332628.4968 679322.5293 391002.0432 433353.6071 663736.7645 523716.6763 617559.2789 480440.957 543627.8693 816370.757 184190.8026 390471.9128 366278.5049 582584.2851 524528.5447 407968.2565 595523.4812 472837.4311 478540.2456 442504.6508 325379.5254 488670.9077 562239.2562 305344.8167 682037.1506 355368.6397 506922.9764 525027.0306 545737.1621 142743.1483 472480.8351 608765.852 538624.9767 561246.7079 453766.0081 401256.9013 532364.1302 610231.3665 383341.3531 515818.4824 679113.6076 176858.2965 189125.3023 198818.2155 0 0 498246.6113 0 0 426811.8669 406796.9614 0 713847.1043 499473.9211 599767.5566 581157.6986 567222.9054 410030.9713 325281.2176 539292.7963 657341.8205 460340.4599 647266.1839 446790.2545 520594.0695 785084.7027 491443.5455 395693.4591 479022.8431 559647.8551 492911.925 499065.8393 618343.1949 497883.9854 332256.9137 908056.2456 630522.0616 558339.8483 462092.8112 401610.9006 470049.1294 566154.1806 500364.6529 410435.9887 405316.3242 532182.2646 765742.9534 563602.0094 463173.0277 0 189012.2859 0 0 0 0 0 0 0 0 655513.8219 393846.4114 593398.6654 567132.0503 0 0 534467.2036 505886.2187 817117.2455 775437.4237 630576.14 613868.7731 822904.077 555574.1107 620697.585 316744.6977 382053.2249 671041.9307 0 625147.0168 0 466266.4701 0 323159.2574 401555.1314 0 518894.9482 491933.4779 482425.0285 0 562470.352 0 565620.7856 0 433487.0237 0 249753.7622 234242.8887 305496.389 316.8993_183.4 - - - - - 316.8993 183.4 4 316.906_194.4 0 0 308930.2218 323474.7678 352410.7136 270479.0823 288694.4003 277546.6999 279360.7718 271448.8766 242404.7812 283440.0652 340595.5642 278548.0707 265844.0419 242315.5775 240674.7818 274981.1066 318831.0438 325447.9064 248705.089 287708.0284 299091.3687 289942.8575 246003.7166 253901.797 250088.1412 265628.5321 274895.8499 283780.3023 276378.3682 276550.0656 283389.5427 299136.7599 416426.2145 353567.5988 303479.7174 227136.7378 249668.568 228096.6645 257833.8648 197194.29 214026.5559 197533.7378 153277.6474 216942.254 0 194348.8497 226187.4683 311145.2821 313200.831 333112.2477 401317.3743 449759.8092 262812.4765 291952.5014 279920.6887 306253.4789 338281.7515 293509.2774 288738.5903 300297.6268 292179.821 219783.9945 204444.1588 245637.3581 243845.0001 238118.4827 254073.5724 252614.1327 280085.5357 261027.7764 295183.3406 281640.498 260083.03 267645.0315 251150.6626 239977.3438 214002.461 229063.5885 225312.8164 239795.9718 252964.3821 276442.7807 253674.9572 235083.5253 246142.3782 229804.7952 269634.0773 230626.6117 264026.0564 250360.6869 262917.2691 248787.789 0 0 244932.4257 284197.3811 268672.3848 234666.5869 380485.0946 334834.637 292300.2966 258798.4568 273766.1513 326814.8254 241401.3756 267720.9007 274918.0955 244677.8048 257923.3385 312501.013 257317.4658 270215.4229 271207.3359 253104.1519 252088.0939 253117.6282 263720.5407 261884.8138 299558.9771 352545.3233 255244.0785 240100.0689 262578.5633 252424.4403 324209.6852 265466.1447 0 233654.4594 223054.4949 253858.8256 235182.7578 273299.2531 256738.265 267847.2412 254493.0547 241702.3467 252681.894 240819.2268 362894.0106 237599.0893 201744.6497 0 184964.11 315818.6592 320789.4077 304715.8435 363262.6025 349478.6955 306405.1429 259527.9804 335765.6735 332070.555 289923.1323 264955.2278 329008.6252 289243.2341 277564.0867 280423.3602 343117.8566 272039.242 261065.0638 262718.5476 261553.6474 242083.4274 277153.9988 274963.8789 286766.2914 231357.5702 211861.0855 227018.5181 206497.4107 179684.26 209041.209 231650.0637 0 262085.0604 238959.4174 232557.3906 246912.8538 224714.087 234476.5063 248552.1606 0 206733.4948 230200.4299 0 0 0 0 316.906_194.4 C19637 Coenzyme M disulfide;(S-CoM)2;Coenzyme M;22-Dithiodiethanesulfonic acid M+Cl Unique NA 316.906 194.4 4 316.9339_162.7 0 0 0 0 0 0 660812.8276 427510.9832 418701.3242 0 0 208702.9266 536653.0334 331802.1068 0 253143.0768 441790.5312 287416.9984 343840.3933 363795.814 0 153769.4721 468497.4693 209314.5262 0 0 0 224117.3952 0 0 372286.6537 336694.9033 483770.9461 488369.6922 400930.6413 0 316945.8895 519868.0229 335856.5737 276667.1144 322089.5499 0 0 431189.8954 0 422483.3341 0 0 0 0 0 0 481686.6375 434910.5202 320045.3643 249069.3003 507726.3645 473865.2302 416726.8485 395091.3257 551759.6672 403948.8971 318427.3628 442118.0951 488690.2259 641534.3277 292222.9795 282869.5664 254112.3085 357305.7534 298752.1081 479742.913 438496.4374 596663.5411 234102.5909 261115.2727 236689.0211 418069.5385 382454.9319 283789.1444 194058.4963 383051.1281 461707.1979 299520.296 330301.8117 370071.5312 307528.99 326280.1406 505961.8111 272723.6183 451761.6466 323713.6877 302693.4019 421921.559 0 0 0 0 0 0 252670.8062 476654.9942 51513.1922 320455.5848 427234.4604 360090.3924 520566.2165 302683.5262 300580.4276 207217.8444 456334.9362 454127.558 162641.1738 417889.639 529138.4555 536659.1453 376076.5678 358264.9287 457068.1282 239515.5933 650268.7147 722309.1662 394008.471 405288.1736 364670.5118 246146.8619 458095.5106 432800.0982 0 250358.7678 366920.8959 332781.8891 270015.0901 558710.4729 339566.913 411407.1782 532897.4684 434379.8959 329456.3597 399921.3902 438638.0426 440415.9335 0 0 0 44642.48601 0 0 478377.0694 478701.4253 275436.0265 416239.2049 470798.2469 324459.0318 378151.6494 455159.0646 414764.613 289907.4131 531393.2792 479723.3179 344488.726 226481.2615 363311.5077 423557.7717 362150.8502 451016.1025 351247.8074 603607.0217 652992.786 361816.2153 340452.6929 374970.9052 530604.6602 204806.8028 325667.6575 317255.5314 301100.2634 453054.1772 522372.1291 421558.5284 409089.0975 375397.1934 369688.1288 394203.2719 289576.4901 472415.03 470513.4361 178949.4085 0 0 381123.9606 316.9339_162.7 - - - - - 316.9339 162.7 4 316.9462_27.5 132524399.8 57410382.28 72647063.66 79095685.47 150059089.5 149790272.7 145182807.1 96997394.11 135620439.7 114445920.2 96881430.33 102638393.1 74137630.91 105170442.6 108308239.3 70905567.02 71664979.65 116331951.2 95575830.54 134005942.1 106097749.2 120886892.2 147154595.9 147957888.9 132998032.4 134094721.4 147982520.8 93801044.04 107694557.8 111647032.3 112034776.9 121001092.3 102562110.5 118760553.5 117667508 124001199.7 109187207.1 134210331.7 134472354.3 128736048.7 134227649.6 107882703.7 100020980.4 116232590.7 149946275.6 153788235 89781440.1 90198264.05 51301944.18 61939736.78 83702211.93 87264568.83 160092816 158852683.5 142237456.7 116506655.2 124900874 129181354.2 127402529.3 120565255.7 150103524.4 152806925.3 153329627 143944838.2 130850116.4 135873922.1 109978078.4 121164960.8 110028565.7 117216229.8 111889718.1 105688438.2 178841506.9 153640682.1 103947996.7 95391551.22 97265408.08 116299311 111809289.3 124776359 102335903.3 101882535.7 102862782.1 94341970.1 104744657.5 72825101.78 102722179.1 102533870.2 116846656.3 88142294.17 114490918.1 92071384.61 119673484.6 121101594 77704326.28 75116425.97 53814508.93 66456863.36 91825809.22 92580242.56 164343730.6 163106422.6 111672560.7 135982829.9 101412601 129053030.2 126406949.3 116614721.8 112359032.9 124416642.9 83764803.24 117085849.2 112851356.3 94067442.47 120284629.2 108419005.3 121403945 105021193.2 110937594.3 124161657.8 185229310.1 186725352.6 123708660.6 119222946.5 61477718.89 82715534.79 131636918.6 108832925.4 81494606.47 64244796.66 103412356.1 105059306.4 95743645.24 121398645.1 94408143.66 124430015.3 108153469.9 112899481.3 113809480.6 118983550.6 139119050.7 134447088.9 97845260.55 99125954.5 67223832.95 65455044.79 88263627.27 94244914.41 162680227.2 156626963.5 104393503.7 139782798.7 141241768.3 142226219.9 119104447.8 109849999.8 112610672.9 110546424.3 110001408.1 109167087.8 108938007.9 89969696.62 105171066.3 116256574.5 116983113.3 111240878.2 109586453.3 172186377 174468798.3 92081126.5 75281761.04 124569570.8 147473839.1 105920423.6 93688522.77 87282365.19 102821196.2 133079825.7 56345105.64 102514830.4 125080975.9 106719286.4 116963450.4 138887127.5 109448786.1 138127686.6 142253850.7 92993228.03 91168899.65 66437298.75 109634478.8 316.9462_27.5 C06636;C14714 TDE;DDD;11-Dichloro-22-bis(4-chlorophenyl)ethane;Dichlorodiphenyldichloroethane;2-(m-Chlorophenyl)-2-(p-chlorophenyl)-11-dichloroethane;mp-DDD M-H;M-H Multiple NA;NA 316.9462 27.5 3;3 316.9537_27.5 0 4218420.757 906254.5897 0 0 0 0 1729049.485 0 2291718.432 1084832.503 1063503.1 1261196.378 0 2355565.587 6015142.599 9025130.728 2232526.114 1856092.083 1303785.193 2942765.366 2884393.67 4743060.201 2944466.961 660571.3134 0 0 3022707.509 1933171.332 0 3432322.835 0 2135241.622 1826353.261 0 0 1041378.07 2175717.637 0 0 0 0 3303433.3 2675725.189 0 7494027.258 0 0 4281974.731 3642536.048 0 0 0 0 0 2974511.976 0 0 0 4116957.144 0 0 1344540.01 0 0 0 1141883.171 0 0 0 0 0 0 0 0 0 1380495.895 0 0 0 0 1270781.136 1376580.558 811655.6569 0 0 0 0 0 0 1857873.357 3415483.368 0 0 0 0 3647782.811 2582370.219 0 0 0 0 2295934.877 1058119.554 1852743.171 0 0 0 0 1315273.205 3409108.282 2413371.918 0 1254494.005 0 2315956.057 1678030.06 0 0 1286886.124 0 0 0 1341663.655 12033371.68 3524219.909 0 794782.3088 3340494.588 6916976.739 0 1929089.009 2277845.245 0 890551.5406 3830981.923 1617890.568 0 0 0 0 0 0 0 2587946.192 2372746.554 0 0 0 0 1812277.696 0 0 0 0 0 0 2094260.213 4980276.908 0 0 3644349.589 3196098.121 0 0 0 3245836.711 0 0 0 7091532.911 2052096.634 0 2207039.729 3524954.832 0 3072812.966 0 0 3026681.023 0 0 3188994.075 0 0 0 0 0 0 2664745.417 0 316.9537_27.5 - - - - - 316.9537 27.5 4 317.0353_261.8 2284789.245 1324281.237 1426341 1049327.77 1757219.087 1045105.151 887667.5323 2747958.609 1421449.463 1550881.031 1298704.951 1425900.922 1077291.68 1749812.969 1842027.78 1175787.609 1292481.444 1108733.542 942370.0677 1035843.236 1064807.325 1366739.993 1954781.714 1347756.348 1996881.473 1493388.666 2879223.037 1282695.169 1400866.066 2386065.403 1623810.811 1751569.014 1305199.441 1940352.479 3047345.758 1012682.848 1317135.965 1605647.045 1264796.517 1056909.386 2363262.411 1657063.129 1852427.498 1192667.947 1258893.066 3138256.87 4157874.599 833834.4849 2137836.692 3041028.585 2712904.203 3139061.61 1861694.528 1909292.683 1649266.064 1048064.92 2409814.49 2050932.615 1359086.387 943214.2597 891666.6181 1116442.895 1768126.061 787124.9116 791082.4808 992081.9088 1342208.004 2602874.979 827402.0356 1538221.963 960808.4455 1448469.611 1902959.136 1302828.551 1782050.974 1111274.21 1613907.049 403614.7697 1333575.267 1771514.671 1743402.592 1301224.059 604429.6339 979697.2725 1277318.778 1346324.54 1140575.849 970332.1181 1751504.54 2099124.429 2430698.492 2044885.119 2463483.043 2532719.622 2934378.989 1457942.091 2244183.956 2663171.44 1512260.686 669026.4609 1148164.522 1085732.47 880585.7656 793289.7518 1855214.287 627183.5716 1581325.253 822408.1555 1997665.899 671703.1994 544426.2005 1133061.963 1195456.782 552575.6142 712897.5963 1103973.292 1586113.007 1482318.341 1451255.532 1235559.108 2625312.988 1841580.144 1422403.114 2612372.339 2364613.715 2509335.185 1194850.88 2449826.572 2058786.502 2204127.802 2303095.874 2093324.812 2066343.674 2206083.994 1672044.267 3070659.804 1617527.518 2123664.128 2174567.963 1509879.399 2622570.624 2530731.414 2416837.839 2587209.444 2026517.513 1025012.275 1837052.798 1615795.75 0 1456373.604 1584098.959 1176928.612 1557230.93 2848990.49 2649432.482 1696017.631 2046877.22 1936276.682 1513575.113 1731916.833 1514987.999 2362802.719 2479901.442 1909530.058 2063178.32 1805719.557 2070857.375 1381232.223 932662.3858 2610034.381 2154263.248 2134481.773 693110.0452 2017212.47 1833032.428 2486411.754 2704193.757 1054102.116 2202398.669 1577165.661 3748285.875 1784467.624 3226549.793 3701002.024 1512231.258 2089901.089 2939233.976 983734.5903 1493379.979 1457132.687 1627976.531 317.0353_261.8 C14265 N-(p-Nitrobenzyl)phthalimide;2-(4-Nitrobenzyl)isoindole-13-dione M+Cl Unique NA 317.0353 261.8 4 317.0355_169.7 920731.6799 1848329.431 2356262.886 2527111.019 2133859.383 1598890.315 1975016.209 1079915.292 1140084.353 2357110.976 1692757.307 1351841.918 673973.4474 1848234.349 1454244.458 1889033.397 785518.0964 2882687.115 1849617.96 2344414.757 1908483.738 1414460.167 2442539.688 1050518.469 1730230.661 861915.0825 1742370.047 1494697.058 1115935.635 3490117.09 2452512.946 1878706.586 1263113.741 1248648.664 2386541.679 2697477.73 2496124.573 3605847.546 1336589.406 2111051.653 2229934.579 1404870.517 1913326.924 2534588.094 762072.6599 1586976.612 3003282.069 2661916.951 4062204.865 1906881.933 1701516.531 3417354.136 3082734.529 2526300.218 1593526.526 1436886.845 2309819.11 2183762.757 2502204.771 3307529.006 3225757.412 1816061.034 1607609.647 1531052.239 1453763.714 1751677.462 2422221.795 1683155.222 1027821.062 472203.3401 1557654.853 926377.1753 2263853.828 711224.6478 2777365.06 2675845.757 1439094.861 1308831.127 1290078.492 1369747.653 1456655.922 1503938.471 2348946.664 1844706.587 209535.7299 2053206.157 2705549.23 1564549.981 1934701.47 1374418.843 2198001.737 1775705.035 2275788.428 3281083.509 2747891.187 3860078.758 3240665.082 2548468.346 446804.6227 1572753.471 2418565.105 2963423.941 2628933.044 1009062.544 2013598.083 2036211.2 2189524.172 1961170.465 1560755.987 2763181.15 2723618.411 2247770.039 2709815.032 1383823.512 2823045.664 2818025.639 2362129.639 1654411.965 1650320.788 3108327.736 2799086.732 1812990.446 3387655.787 2352389.123 2374474.917 1673388.193 1352302.208 940091.3319 1894967.136 640357.4246 2027024.068 2104269.329 1795003.873 772454.2523 2268142.274 2567393.097 2785826.44 2166526.905 2049028.463 1753613.842 1737291.764 3301102.422 2381357.785 1156866.776 776209.8603 1465063.383 2448840.529 778610.9787 644361.5264 2059457.645 1981247.557 1149101.352 597553.3333 2376815.484 423491.017 2443581.933 2511402.556 1558264.474 1749211.53 1812358.606 1150825.571 2200291.381 804808.3432 2454737.533 2259707.882 1238196.473 1888113.045 1677465.552 2813860.054 1240006.395 2124933.821 1986409.59 3120426.118 1614169.735 1063199.919 2395673.054 2717530.673 2918935.898 1503357.433 3011444.043 2237866.986 2033935.282 2801652.403 1561043.812 2194709.566 3079572.537 2606948.093 3303334.295 3002992.938 2681203.55 2038312.528 317.0355_169.7 C14265;C15452 N-(p-Nitrobenzyl)phthalimide;2-(4-Nitrobenzyl)isoindole-13-dione;44-Diaminostilbene dihydrochloride M+Cl;M+Cl Multiple NA;NA 317.0355 169.7 4;4 317.0623_20.1 0 0 0 0 0 0 0 0 187237.2477 386881.1411 0 0 0 0 0 173538.7673 1889316.086 0 0 0 124580.0927 0 201474.1521 0 238375.9205 160784.8496 153519.6072 174822.1658 0 0 0 114353.1317 950899.9723 195438.5432 149590.5048 213561.422 182029.3883 330236.387 221017.1628 1500322.176 0 2301274.822 753892.113 0 1164169.241 402966.9439 0 0 1288087.208 570211.0539 1466093.817 2984757.975 0 0 0 151355.6156 80516.2446 0 0 0 0 0 600229.8351 0 1416220.343 0 0 0 0 0 0 0 0 406346.505 14010.03753 21550.24896 24009.10313 0 0 0 0 0 0 120115.7467 819087.2825 970577.8945 0 0 0 201918.2205 0 0 409677.7608 49765.55646 1822958.698 120800.168 1035758.035 483326.6351 1837773.233 1219913.52 663530.4999 0 748002.1168 71476.5613 1202918.977 0 0 0 0 119400.9917 1220096.091 1491220.818 0 1211902.928 75622.56723 208963.479 409252.9238 41000.11103 732997.0297 10611.07656 38587.1187 20594.41682 0 1116592.281 511067.8682 339916.5503 2221718.323 163876.9837 969717.7516 156622.7045 0 113202.5616 278670.6222 0 67000.23978 0 31026.09278 0 0 0 90798.61634 1513238.691 994511.2962 179213.6175 1960273.18 1419718.052 2393883.872 159619.3403 0 105568.0309 262379.9104 0 36536.26138 25025.4643 92590.22001 75382.20974 0 166923.1846 739737.268 47356.67474 47346.35819 53391.03288 43395.53109 933353.1061 1100890.349 67002.55524 245447.5584 304583.1402 0 69369.58515 947452.6702 2276848.356 390917.282 2365694.922 104168.0059 982741.0585 200387.4688 84258.15921 0 1351986.169 384921.3015 650666.6261 110881.7434 974364.0175 1759693.589 231995.7363 315493.1012 316832.6024 1269814.962 1217764.239 83127.87767 317.0623_20.1 C18485 Pyriftalid M-H Unique NA 317.0623 20.1 3 317.097_20 0 0 0 0 0 0 83175.573 0 114842.1667 143165.4486 136870.1964 0 191799.3053 195091.9114 0 150190.8049 0 0 0 0 104472.6063 91113.18776 0 0 181222.4608 271108.5391 104789.6291 0 81959.82323 603648.0701 77499.79407 96216.48179 143381.3572 63896.66049 93662.15822 0 154510.7611 0 0 102641.2494 0 0 0 0 185203.387 184739.1538 0 0 0 65782.76932 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283992.8978 0 0 0 0 0 168680.1928 0 0 0 0 833876.1168 0 0 0 0 0 255441.6532 0 11880.15373 0 0 0 12475.96105 0 0 0 0 0 0 0 0 195220.8815 0 0 0 365588.0014 0 0 0 0 0 66691.50706 0 484583.0851 0 0 0 0 0 147887.4029 0 0 0 112056.752 119366.1423 94106.61274 0 0 0 414997.1132 0 0 0 0 0 73715.56034 0 0 0 0 0 0 0 0 0 0 0 75338.87884 0 0 0 0 348479.8155 0 0 69444.17631 249269.46 118516.9293 116455.3093 0 840402.2492 0 0 0 82969.83067 296507.1318 0 0 152693.9967 63616.37901 117005.5755 0 0 112406.4868 57287.14464 516533.7703 70985.57882 0 0 227550.85 121224.5955 0 0 0 0 0 317.097_20 C03218;C10878 2-Methylaminoadenosine;Randainol M+Na-2H;M+Cl Multiple NA;NA 317.097 20 4;4 317.1077_165.2 0 193228.4849 185835.4634 207285.2106 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 0 0 0 187940.9334 127331.6141 235296.4032 101372.5444 156584.3606 160983.6125 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173400.4125 146725.1477 77413.52473 100465.8925 122569.3783 120128.1141 0 0 0 0 0 0 0 0 0 156586.632 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 100788.5411 122177.9396 98885.28529 181505.8905 219318.424 132909.6032 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 121653.297 164584.3094 246130.1572 0 317.1077_165.2 C18692 Tebupirimfos;Tebupirimphos M-H Unique NA 317.1077 165.2 3 317.1355_74.1 0 11428104.95 23654077.19 23880709.88 0 0 0 0 0 143422.4956 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179214.8342 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92199.67683 0 0 0 0 0 17944541.71 17002669.62 8908123.33 7965315.276 20615004.73 20171722.95 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 24396348.01 24060861.53 8582692.127 8350127.829 20818625.66 21550246.81 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 22010089.93 22096728.08 7961838.04 9746814.829 23368029.53 23812272.88 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 18833483.95 18610832.7 7458883.423 0 317.1355_74.1 C09369;C09661 Calafatimine;Thalsimine M-2H;M-2H Multiple NA;NA 317.1355 74.1 4;4 317.1719_193.7 0 520425.9855 30826.35798 103396.1047 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139035.1865 0 0 0 0 0 0 0 0 0 0 296923.1852 926807.8545 293792.9896 0 206546.8943 185212.6667 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239387.3054 221532.9658 187153.5537 172644.0503 239952.2981 255657.1582 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371145.8903 351047.3033 216027.3885 117708.0319 198969.2845 157053.7917 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 629051.565 252118.9846 0 0 317.1719_193.7 C11993 10-Deoxymethynolide M+Na-2H Unique NA 317.1719 193.7 4 317.2106_175 0 60284127.42 57069985.97 57358311.97 13580409.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13630343.08 0 0 0 0 0 0 0 0 13516191.42 0 0 0 0 0 0 0 13664074.31 0 0 58051565.93 57052724.59 45055922.02 40652430.07 47805877.76 56240235.21 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 36532041.77 51563997.26 38158225.68 46155616.58 51341430.11 51616607.74 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 36185652.43 37990813.26 45385874.09 46138863.07 47997560.39 48636823.32 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 47038458.86 49544892.45 51857940.22 0 317.2106_175 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+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;InChIKey=HNICUWMFWZBIFP-IRQZEAMPSA-N;InChIKey=NPDSHTNEKLQQIJ-UINYOVNOSA-N;InChIKey=FBUKMFOXMZRGRB-YFHOEESVSA-N;InChIKey=CCPPLLJZDQAOHD-FLIBITNWSA-N;NA 317.2106 175 2;2;2;2;2;2;2 317.2235_258.3 23051938.04 8343129.145 6764785.413 6168029.472 0 0 341187.7937 0 382355.6472 186143.6283 457240.0799 319207.9362 363593.3801 0 278142.7705 389113.15 445466.0935 364444.3586 0 333757.1288 277584.8775 446518.3736 346471.002 538970.2047 345241.3847 353906.2201 202543.9567 270092.504 509262.5228 0 464573.5689 283691.0258 800730.0968 284762.4775 342106.1124 0 297814.2498 321450.8913 0 438295.9224 270063.1475 521293.5283 908731.7571 741655.5078 365578.1179 395943.0256 16989486.03 15347469.4 6640794.894 4571949.724 9545213.283 10739520.31 0 0 0 0 42048.52012 0 332402.1047 0 0 375769.0254 1145517.583 215532.002 157273.1228 0 391265.2501 525770.3162 138617.7027 0 137886.6099 0 288614.0157 242832.1945 151113.1571 385624.4944 176841.6515 469883.0519 0 0 0 201990.5525 265918.9722 0 0 0 0 321094.1892 0 0 0 0 219599.1117 233479.0542 18910583.93 18590262.68 4626346.234 3482061.595 10696714.43 8351250.969 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 1004922.422 0 1580784.242 0 0 0 0 0 0 0 0 0 0 14196153.25 14585386.05 7551299.91 3988444.692 6739499.745 6599873.114 0 0 0 0 0 0 0 0 0 0 0 0 0 790053.8844 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13194759.43 11833496.84 7123838.229 13177620.42 317.2235_258.3 - - - - - 317.2235 258.3 4 317.3136_164.7 0 195849.9352 265542.1414 287996.4128 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178306.274 110078.8339 193820.9554 153091.4952 0 140036.0502 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174099.9509 261596.3319 155153.79 247938.8607 176996.1168 151732.9367 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 144951.428 134659.7827 126018.5815 121997.5877 111825.3661 144589.6652 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359746.631 163754.6592 436561.5819 0 317.3136_164.7 - - - - - 317.3136 164.7 4 317.8795_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 0 1778690.865 2152646.258 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 795115.5489 0 0 936770.7842 1147639.548 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 0 0 0 0 1107345.518 1332733.639 0 0 0 0 0 0 0 0 1282024.417 0 0 0 0 0 0 0 803736.1684 0 703496.0624 0 0 0 0 0 0 0 0 0 0 0 0 1029313.065 0 0 0 0 917715.3536 0 0 0 0 0 0 0 869132.9655 0 1325446.195 1732575.656 0 0 0 0 0 0 0 0 1330458.504 0 0 0 0 1169788.624 1001807.674 814140.4957 0 1480664.659 887322.8327 1250527.325 1363622.576 1177747.081 288391.0354 1017502.296 1480968.775 0 0 1701277.831 1317320.07 1597428.613 0 925259.5203 804684.1104 1044728.384 1168221.164 667208.5019 811254.0296 1564258.923 0 1315964.191 757740.012 936440.6916 0 1718291.107 1385666.053 0 0 0 0 317.8795_33.9 C03224;C17080;C17099 35-Dibromo-L-tyrosine;35-Dibromo-tyrosine;35-Dibromotyrosine;Aeroplysinin 1 M-H2O-H;M-H2O-H;M-H2O-H Multiple NA;NA;NA 317.8795 33.9 4;4;4 317.9396_201.3 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 69330.64452 0 0 0 317309.4098 0 641810.6053 0 0 0 0 0 0 0 251187.6436 0 0 0 0 112501.8844 0 0 0 0 194067.0428 86634.5678 0 207800.0525 0 0 0 0 0 0 0 214179.208 406898.4999 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242577.0001 0 0 0 0 199462.5943 0 144577.4357 226882.1036 0 0 0 0 0 85178.37944 400125.5061 0 70378.32082 0 0 0 0 0 221343.6167 0 0 0 244892.6726 0 143151.2879 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118984.4367 0 0 0 165357.3554 0 85297.73732 251171.6501 293592.6918 130033.0167 0 0 170867.8821 0 0 0 0 0 0 0 0 481581.3177 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 317.9396_201.3 C07041 Hydrochlorothiazide M+Na-2H Unique InChIKey=JZUFKLXOESDKRF-UHFFFAOYSA-N 317.9396 201.3 4 317.9464_27 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 46614.67666 0 0 0 0 0 0 0 0 0 0 0 0 0 33879.69672 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128296.9189 0 38479.21616 0 41344.31444 0 0 0 47648.14104 0 0 0 0 0 42450.51178 0 0 0 39452.37572 0 38811.87997 0 0 0 0 0 0 39463.19631 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60241.07372 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 56461.21435 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 75529.80954 317.9464_27 - - - - - 317.9464 27 4 317.9496_32.1 7993653.168 3110809.75 3956093.839 4246103.661 8405450.102 8867309.061 8070888.336 6421962.9 7374460.037 8075681.49 7291678.97 6944807.047 6356778.518 7061115.416 7111329.662 3629233.235 5577523.485 7612979.647 7273372.221 8516218.841 7955585.816 8067232.359 8005265.798 8485282.271 8185583.169 7766621.726 8217431.569 7384129.021 8665513.085 7768322.416 5947723.94 8148664.037 7316875.336 8091820.142 7600919.31 7769502.274 6539874.957 7495848.093 8929939.125 8203316.256 8295922.706 7787452.051 8479539.082 7260708.673 8318783.234 8971539.484 4914570.256 4459303.934 2542189.031 3207655.043 4281353.171 4611751.265 8421554.675 9267355.142 9151051.443 8691353.263 8648590.737 8647899.757 8056627.344 9430467.997 9337850.977 9505664.732 9829388.913 9087154.747 8361937.767 7836324.674 6656538.665 7662509.293 7335176.59 7351519.11 6079309.474 8316376.656 9055904.346 9862893.408 6480937.206 8285652.391 6125787.584 6442442.231 6447521.76 7637120.827 7027696.364 7079367.523 7196500.193 6638997.043 5653233.048 4558818.465 7622855.662 6689159.468 7308668.894 6088378.871 7559985.408 6000512.714 8235048.459 7314706.549 4000994.806 3805232.938 3110621.264 3114319.137 4934961.794 4708362.979 9981955.148 9617336.057 8318038.456 8179516.432 6935547.855 7030246.572 7159589.965 7041691.25 6576819.686 8481916.438 5256164.135 7450333.839 7549028.747 6779399.209 8029210.748 7147916.393 8236925.117 5924700.106 6558815.209 8929013.146 10518262.21 10101659.94 8177857.862 8987096.159 3732544.302 6655033.343 7888649.391 6913033.811 5390612.218 6235035.816 6988687.131 7087958.996 5407324.718 7868699.682 6035843.191 8072281.977 7985559.292 7215978.803 8456182.625 7942973.1 8531682.259 8823185.842 4983090.117 4887113.956 3308234.13 3011375.012 4669113.432 4454088.986 9867764.668 9119023.006 7084003.13 8545467.476 8573110.507 8155340.382 7461807.138 7035547.691 7020930.323 7296201.811 6980576.672 6899688.315 6144471.613 5072817.6 6925784.99 7421826.591 7531797.831 6415131.519 6774976.025 9739876.184 10369488.72 6473121.727 7465704.461 8021486.698 9186951.663 8058273.185 6076919.151 6936294.777 7525799.65 7975741.589 4155091.374 7556953.158 8715753.095 5782867.058 7160375.072 9113417.511 8601572.924 9435445.199 9438431.063 4972858.331 5095286.302 3478374.269 6058235.429 317.9496_32.1 C19126 Oxapyrazon M-H2O-H Unique NA 317.9496 32.1 4 318.0348_160.9 0 0 339541.5809 0 263957.0647 0 315545.8447 240365.7596 211532.2239 268599.913 278821.511 310235.0263 0 339916.2793 295300.4718 0 239631.229 217527.0612 295609.9613 380979.3778 262031.7093 257382.2725 238635.5245 301224.0185 251223.5679 251805.381 266898.059 238377.3914 292448.1686 192571.9417 319953.5351 356086.4264 210839.5893 229558.9698 0 152710.6488 212081.6014 351175.8157 217893.4819 229455.9192 278439.7173 0 271204.895 269386.9824 397018.4312 230482.0321 0 178828.7188 279722.2739 197190.1846 209649.049 266457.6808 176723.2391 300469.9012 298316.714 213860.384 445467.8699 218422.8532 0 265449.2368 259593.7739 223434.9108 334379.6839 295931.761 242610.9967 292209.4247 319953.5854 239985.7416 316185.5788 0 327686.2223 225173.7938 244968.0638 210667.4523 193368.5404 162554.6581 358552.8886 345469.4376 353568.8591 293269.3722 433737.5949 180171.8387 270936.2078 241950.4147 210481.6413 192241.4392 248994.8683 278290.1091 211270.6975 269360.9409 261779.1153 193184.1522 212282.2716 253680.8321 239269.8147 260862.5808 261661.0272 228602.2222 229062.1346 227408.1266 282833.1618 281779.5951 177407.423 161938.0774 161346.4192 268945.5635 159911.5883 298327.2597 231491.047 316223.3221 238262.379 217379.0817 176389.787 293954.0995 114538.7534 327556.4503 172641.0217 271574.6895 215767.3921 260996.5044 341425.684 324870.434 220913.8599 458384.7646 374592.8746 236825.9512 220197.6422 251725.9956 288370.4753 163654.3651 176548.6803 244873.4203 234257.7076 298569.1928 384310.9198 307357.8316 245743.9403 346478.1333 331104.0039 400640.6051 375905.9405 281747.2575 320899.6972 313662.0651 286760.7819 168131.8315 207293.6258 220372.7215 312611.2168 514163.0194 222584.9247 230483.3396 319668.7653 281437.8219 297843.985 193464.3223 182427.2345 233392.5015 140274.0453 219149.6737 187859.6697 238571.4971 237772.0842 419496.2906 376067.4784 254896.1012 372610.6581 260590.7383 320295.6236 187535.7929 227170.7641 189220.2218 231515.9708 261978.2522 236345.813 225602.9442 278426.5428 243826.1539 327070.4118 237318.4545 365844.6324 347089.4358 313180.4446 167362.7505 165320.7427 291598.6561 360497.4635 304750.5482 438337.0905 350257.0924 327053.2238 318.0348_160.9 C18801 Penconazole M+Cl Unique NA 318.0348 160.9 4 318.1389_75.6 0 1486481.309 3443815.347 3395116.196 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 2505144.384 2219022.988 1247153.163 1137283.432 2744463.489 2671591.672 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 3217380.474 3362555.106 1206650.676 958523.2272 3123198.113 2962800.898 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 3052550.453 3049538.728 890145.1874 1136434.864 3335746.113 3336969.719 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 2537336.063 2121946.457 916979.8478 0 318.1389_75.6 C18476 Metconazole M-H Unique NA 318.1389 75.6 3 318.1563_170.1 0 409737.2098 94193.01112 253747.9264 373828.7837 300693.747 276919.5373 276191.6534 126140.7342 0 298805.2457 577892.223 650490.7625 104640.4892 89469.06775 82592.98616 50157.18884 103956.801 0 154584.3152 54989.50774 111739.0865 497256.9846 570301.3241 325565.5471 324265.0407 292331.9214 39012.18739 50066.49158 212860.3748 40257.35307 46264.12454 35408.1245 26392.20264 50422.36301 579215.788 66755.17048 88917.96664 65310.54771 57522.11324 0 231690.0469 16330.18788 62139.21833 555631.4277 627275.3401 71158.21467 104673.1556 109582.3366 413971.5038 70626.21721 0 146765.7093 153228.2439 162559.336 229580.6657 614896.4646 70446.40714 794580.1098 128963.1532 92723.82418 64365.49015 139359.759 587566.0757 117981.8866 247530.283 189834.1135 458024.229 73109.07912 666401.483 233322.1981 480405.2068 132246.2008 130842.0757 215657.0638 105598.3487 211877.9628 513284.1266 68470.59726 305086.5591 102729.1732 107292.765 74684.73436 102974.1103 95178.13893 86374.984 84682.17417 59383.20649 76495.93461 50095.86198 69192.55631 208707.8681 113919.662 121873.5697 0 0 0 461336.7766 92494.38435 0 72975.4136 82825.64243 78688.63586 99166.69787 430859.0259 74846.76078 59337.54913 520893.0723 78904.21616 98270.62769 63840.11239 238849.9888 159800.3785 115927.3773 106208.5284 119283.1635 131486.868 94470.76666 71813.13963 0 116300.3381 90915.75801 334872.415 0 288818.4712 495032.3904 159534.0025 240936.9162 156177.3553 134848.3365 92168.94763 68769.8759 107025.7362 106289.4571 183646.9687 431559.4897 114183.6219 280323.7121 60590.22218 555675.8857 486347.8793 66968.78172 115073.8377 126718.9619 455572.2421 128344.1642 116893.3773 52731.75721 84067.8492 97226.32262 449645.7801 75441.74906 436271.5085 65463.53892 570272.17 0 0 509263.3786 93093.97281 383194.677 47264.46315 0 124812.9225 991678.205 79148.32675 414235.8858 58497.30632 85178.41246 79062.80449 608539.0902 373503.3802 207297.457 253104.5899 34933.62451 326667.2215 29070.29189 61517.86673 85112.50821 109560.5331 68755.07309 48145.74093 58822.84266 113775.0333 154146.4449 135913.3441 61882.02604 59870.26046 0 39650.68297 0 0 318.1563_170.1 C02993 Kyotorphin;L-Tyrosyl-L-arginine M-H2O-H Unique InChIKey=JXNRXNCCROJZFB-RYUDHWBXSA-N 318.1563 170.1 4 318.2139_175.8 0 11692287.15 9782782.942 9875033.87 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 9981481.8 9918451.681 12778403.53 9597038.119 11829199.19 11776541.28 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 11002029.71 11156233.76 9375889.441 8664174.116 10476153.32 10448691.41 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 8621613.328 9064977.916 8126756.412 10594854.61 10918456.12 10916084.81 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 1602554.22 0 0 0 10547993.63 11052970.18 11278255.38 0 318.2139_175.8 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_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] 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 318.2139 175.8 2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2 318.6577_170.5 0 0 0 0 85019.15392 123223.238 0 0 0 0 75095.5013 113580.8198 126309.1635 0 0 0 839777.1056 0 0 66201.68472 0 413055.6458 97756.77982 136130.0605 85791.85665 79662.01973 81795.94946 0 0 839736.0685 0 0 0 0 0 0 0 0 0 0 0 76453.63423 50713.59536 0 120319.0482 118119.9802 0 0 0 0 0 0 854523.0655 0 509553.9677 97877.01617 0 0 0 584700.7859 0 0 0 301538.4979 0 0 51242.27812 283465.3948 0 0 0 0 0 0 0 0 0 273922.066 0 149122.5486 0 0 0 0 0 0 0 0 0 0 1634587.302 82795.75424 47405.80819 0 0 0 0 73804.8983 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 547674.978 0 0 0 0 0 0 117179.4949 0 0 0 0 0 0 0 0 504146.8869 0 0 0 0 0 0 0 0 73780.0744 0 0 0 164234.309 81482.52298 172295.6995 1212784.724 0 0 0 0 0 182355.9085 0 138102.2271 0 0 128321.4325 356313.8298 260870.4672 176339.4761 0 0 0 0 166083.1099 0 0 0 114027.7336 0 0 0 0 0 0 0 0 100172.8753 100791.8917 0 434893.3446 0 0 0 0 318.6577_170.5 - - - - - 318.6577 170.5 4 318.8207_43.4 3152888.013 244695.8929 0 0 4807620.032 4952537.855 3251464.541 3027673.968 2823356.354 4578696.59 4070439.297 3925259.216 2379738.021 3954986.685 2817477.386 3074255.81 2113091.364 2581782.649 3342809.639 3709261.27 2968484.283 5039331.992 2165028.408 4016549.666 4524022.931 4859049.279 2655687.223 2353828.139 4046018.87 3735482.318 2814360.485 4116329.936 2951153.054 4117184.333 3829208.698 2462148.883 2917060.276 3856807.411 2711392.197 3525400.272 3255314.817 4020953.403 4602975.283 4437173.647 4627941.436 4580902.7 0 0 0 0 0 0 2227971.85 2485063.502 4064569.805 2816616.622 3485750.548 2706591.933 3494423.182 3088615.488 3061773.046 3228719.187 5096165.173 3718727.116 4919930.054 2742526.001 3545780.182 3426512.491 2223901.633 4295958.017 3140998.282 4012574.34 2274402.429 2508491.107 3459314.955 4288992.15 3014682.315 3053869 3852276.568 2830394.81 3923808.122 4132196.396 3845064.771 3787672.278 4084223.437 2849248.192 2140813.941 3275730.544 3038679.421 3884828.765 3385191.37 2937335.173 4204471.815 4088222.955 0 0 0 0 0 3973904.581 2856877.808 2759290.948 4185466.552 3729252.61 2875403.086 3443422.01 3095224.794 4016878.025 4653670.255 2902574.185 2837329.884 2523032.727 5225774.575 3318380.47 2540492.284 2807439.042 3484153.93 3808576.235 3072085.247 4605393.333 2516925.172 2375867.904 3004309.858 3763251.184 2159361.418 3275081.167 3397475.156 3312659.798 4261062.546 2438087.345 4003410.136 2796901.487 3072010.663 2974511.549 4397489.592 3995981.199 3718121.968 3299471.5 4967881.261 3705905.264 4017371.799 3504740.054 0 3620293.805 0 0 0 0 2745152.46 2849149.046 4463211.016 3069824.907 2766881.386 3476857.579 4069803.031 3675168.396 4013077.525 3212524.121 2806132.439 3041409.087 5666214.816 4425218.628 5169088.633 4209048.834 3758237.119 3591939.251 3072450.46 2809464.403 2908631.643 3265653.194 2192843.74 3047204.789 1809575.712 3152835.517 3883815.085 4598844.379 3303060.618 2195772.04 4200145.27 2720935.435 3303213.036 2657050.123 3457718.71 3420174.179 3870605.894 3678459.993 3712047.926 0 1266775.703 0 3027531.763 318.8207_43.4 - - - - - 318.8207 43.4 4 318.8301_36.1 4923353.8 32900.78487 0 0 4434576.915 4865069.831 0 637937.4733 5872093.686 287456.6245 846462.4955 133014.6408 2769439.697 234797.1003 889556.707 1033472.985 1288317.783 181788.9873 2252632.004 283858.4351 2378155.814 2221761.522 878121.3079 1433059.169 4484561.209 5130674.917 1471158.34 2418549.315 0 143262.946 302455.1438 467065.0498 2858201.689 1590063.952 710207.2935 6021932.036 0 0 0 784698.4162 419541.1053 2272567.772 1948591.768 1774735.454 4146876.754 4345261.961 3693684.313 5515898.684 0 0 0 0 552662.8997 585445.1121 1763988.521 1968738.494 1959441.453 617254.4241 1071444.872 660403.7104 0 647536.9987 4299762.061 2248915.089 530547.0545 0 1506886.457 1021514.502 4231137.317 765080.7802 1808161.774 807877.6007 691420.1719 782653.7917 1751965.2 4709035.628 921005.6888 0 791870.2847 1667084.388 4097190.847 0 927694.9048 1214431.996 943868.3192 933383.318 804933.6296 851149.0259 451760.2935 3074882.169 0 2053069.418 3537149.848 3421055.151 0 0 0 0 0 0 1218376.781 454816.7278 690522.614 2585833.131 1901604.832 498465.4084 758369.2265 588797.0775 888033.3563 4386332.344 4596256.022 0 2570462.733 970296.2252 679317.4108 645194.3056 530623.6156 1163562.261 726927.7233 921108.0663 367495.5288 798676.2162 1053830.969 1262771.179 2247461.681 10092929.12 497780.6973 4746550.247 4138190.625 3929607.827 614577.4039 657380.1543 1786366.368 0 3855933.8 0 839348.772 0 2380460.601 496198.3029 1845530.983 2133565.352 0 0 0 0 0 0 792490.8029 183773.5162 697121.2964 0 1206869.062 0 1697132.592 2400390.32 875262.4785 678699.8297 724534.525 2246276.682 532242.9327 2714078.365 0 1895834.503 951088.8184 3158382.881 865047.503 0 1737512.169 1581191.459 3255977.219 882904.8908 421860.0458 3069641.453 1514423.48 1431902.663 1878439.882 920620.8854 0 1132491.769 3006932.825 858696.1151 786088.3553 6922551.835 876811.6271 2181570.468 2139294.616 0 0 0 9781306.847 318.8301_36.1 - - - - - 318.8301 36.1 4 318.8465_19.1 1816386.911 452114.8555 0 0 0 0 714296.1633 1084667.038 378197.6871 396253.3095 398871.2548 365325.3588 379563.9761 638481.2139 679988.2959 354193.5622 971612.9912 1049233.746 740223.693 350255.316 438513.7318 1400656.075 871253.3892 850496.2069 407152.3339 2550379.347 734362.5813 413673.4613 377299.235 375751.5563 672480.2469 397890.2671 393847.5026 0 388861.2421 0 376200.2429 391828.7501 1060909.576 362931.4197 407840.9404 2136419.522 1572662.036 1024127.797 0 372825.1812 0 0 0 0 0 0 2797303.376 1331927.745 0 1618245.783 1178518.83 1304613.448 1802593.177 1814801.813 1219932.48 934547.499 0 625331.1292 1469856.532 899317.3586 1571768.629 1002722.231 1916544.777 0 1695602.587 1512235.339 915552.926 1076768.795 1409645.441 0 1915351.942 1298304.645 0 1029667.011 1405010.142 747660.433 0 0 920800.269 731229.4302 887705.2116 815221.0002 684139.2424 961670.7446 2118892.739 0 0 0 0 0 0 0 0 0 1853243.955 1301255.134 58444.02674 1692653.905 74948.96881 603299.5478 1259078.924 1035374.519 976153.9105 84916.22595 806407.7996 1519924.078 1997253.379 751016.1222 1283051.106 1515988.061 850680.0381 703718.501 439205.8501 0 1205301.186 1049151.584 61128.82743 640637.9634 835708.5202 115799.888 1467259.875 1337634.606 114178.299 22407.95476 90416.46427 1051591.214 103183.861 1359507.136 1974643.324 682433.5348 803071.4245 952369.9339 65940.05146 445189.1835 31370.5755 314999.6997 0 0 0 0 0 0 2394392.251 2996123.566 332571.7447 1986462.646 1602296.681 1270577.038 999393.9635 1137820.051 318537.1488 347332.5783 375527.4855 358254.7271 356363.7037 395138.8139 353110.72 380699.8116 356402.6093 322031.2413 312974.4435 1533399.91 0 749329.478 303276.1005 298409.4612 1280488.7 289080.0596 1160391.115 263087.9499 336288.1548 284875.08 312806.1173 309467.6472 1425796.578 266762.0138 302013.1245 313809.7227 375383.773 310402.44 350443.4375 0 417609.8354 0 0 318.8465_19.1 C18105;C18106 12378-Pentachlorodibenzofuran;12378-PeCDF;PCDF 94;23478-Pentachlorodibenzofuran;23478-PeCDF;PCDF 114 M-H2O-H;M-H2O-H Multiple NA;NA 318.8465 19.1 4;4 318.8955_180.4 144209.7187 0 0 0 448805.4393 78053.13733 121307.4207 111967.8181 104739.2412 209184.1049 200148.3838 257605.6749 117740.0034 189589.8702 115861.7712 409673.7363 347979.0304 114535.0566 266639.8336 312072.5851 160074.0493 276309.3572 120146.3175 142584.8513 178805.5939 181253.8316 214716.2056 164082.0556 169312.8788 54334.62984 132604.4156 172985.7562 126757.7572 292216.6531 117729.5876 57504.68369 96020.16096 254622.8454 172643.3363 227157.8988 246405.5471 356070.8181 211647.9663 308868.159 162169.9721 147402.427 0 0 0 0 0 11489.02649 26587.69124 78867.24965 343508.9827 187893.2607 183623.0818 119664.523 173270.9789 252156.2035 280422.6077 347078.9769 517214.7293 89327.8676 139993.92 60925.8619 132043.7081 228352.6307 241488.5435 316575.2319 104016.0033 91367.64662 100766.3064 97067.313 85885.34901 346316.4933 131648.5845 148166.5793 112498.8025 186642.2053 133541.5889 164449.2605 117049.6648 355530.9653 167004.19 132780.121 143545.6308 146390.0467 125211.4896 414938.6617 181006.1921 108795.4076 154878.6018 87576.55927 0 0 0 0 0 0 53497.42233 76450.16843 173857.3625 144989.4652 412096.054 134954.9586 287211.268 130820.1349 108688.6818 112177.5198 0 104811.6631 285044.233 165912.1812 128451.6437 245583.1288 275560.6925 212195.5418 107035.7836 143950.1428 81349.93632 104463.9947 0 122042.2434 147939.1225 223235.4879 140049.1851 110082.3019 138508.432 0 135030.0903 132466.4039 300539.0492 190671.7719 133057.1456 391619.3406 113519.9472 118534.6225 158571.0001 237598.5402 302568.3427 125673.6108 0 0 0 0 0 0 56686.43851 65786.51631 147386.5585 124118.4289 87119.23615 120718.0721 210538.737 204602.8717 327350.4567 0 354455.9319 123087.4276 141950.3697 555983.2167 223890.6302 189986.8759 81530.89249 175812.7379 174106.7776 139999.7444 100392.0088 0 0 221123.5419 54018.2509 0 0 193228.9917 0 111025.199 0 165456.4696 0 144011.7638 0 0 0 0 126796.963 0 0 0 0 318.8955_180.4 C18986 Fenchlorphos;Fenclofos;Ronnel M-H Unique NA 318.8955 180.4 3 318.8956_79.6 430016.0747 0 0 0 595589.2413 550445.1118 840265.2193 460412.5149 528142.3324 906495.3487 830806.8537 476434.0876 339571.0352 813448.6173 758625.1991 287493.8285 540569.4219 719681.2182 579760.664 807512.5319 697079.8636 843382.2091 634700.5606 453106.1619 828593.3096 593167.7162 511181.6666 630497.1201 525565.2757 310212.5698 768661.6429 802339.5731 606568.1839 268603.4355 284073.2683 234418.2678 776406.6631 481291.8962 509442.4372 386950.0519 580166.8627 567819.0148 437473.5318 243411.628 546233.9514 409009.2029 0 166054.5171 0 0 0 0 548944.4153 810658.4388 821492.2096 751576.5938 730562.9369 841483.6731 776800.3016 739758.0056 662708.2547 756947.4406 832329.2896 727331.0849 641105.7318 551348.5457 618685.2206 583214.6613 523032.367 681854.4765 768409.0106 699449.9857 506009.9559 709239.371 799225.4848 783855.2076 686164.3913 659813.9542 770152.8324 611289.4536 652717.9736 534773.8673 531363.7008 679680.2472 706294.068 488113.8818 548020.1391 681388.4451 700926.7252 664859.5134 657021.659 601823.2145 667230.7451 626027.6489 0 0 0 0 73733.17847 0 592410.3933 615296.9986 412752.7516 763445.7931 602794.5401 835105.2013 553610.8521 820984.1444 826884.8742 486074.0784 0 0 730453.3402 630525.5636 293693.8769 583747.238 588059.5622 733846.3145 673390.4166 786596.2575 634858.0164 613481.4904 0 749321.2356 461255.5694 666101.4728 697167.9293 659662.5229 721295.285 393605.2444 674091.4155 764847.7908 563121.5946 579252.8816 737362.2481 632355.9494 683258.0034 608371.4627 958690.3756 770913.4872 704213.5801 600779.9342 0 0 0 0 0 0 703520.0482 667110.0628 938471.3214 693502.469 498594.1245 767055.4728 565607.2935 724260.8514 687427.1569 590463.2843 682575.1772 439246.9223 739717.9106 836240.3524 913398.9114 971581.3163 561333.1478 730894.6649 751531.8231 702849.3097 658423.2202 180097.5083 0 323081.8841 253859.9501 262978.02 235983.8824 238681.6045 348201.5519 406212.1103 168926.4093 234533.1217 421290.57 318382.9553 438987.2729 384537.4285 0 371651.3547 504286.0041 0 0 0 388648.857 318.8956_79.6 C18986 Fenchlorphos;Fenclofos;Ronnel M-H Unique NA 318.8956 79.6 3 318.9031_194.2 246702.9189 323332.3413 438028.9162 263544.5828 502136.0586 358550.62 429930.6589 448810.1835 448208.3244 460209.1417 388572.5767 486591.6199 423605.0782 385738.1743 457047.2171 523050.599 450896.0345 410694.4222 453736.8686 476710.1727 393411.197 390188.9134 426613.6313 498205.6691 402555.8431 409748.7143 485197.3007 404095.2466 429887.1212 373789.3054 423635.0103 378130.9529 379300.2861 453954.8044 488188.043 442115.7692 419858.6107 443626.4775 358880.8633 423504.3973 377672.5703 447130.0245 324430.1837 356450.6687 321812.9749 319991.8133 314864.261 347715.7964 391084.1571 542127.0956 416257.9338 544215.7563 645734.2684 618785.5862 418851.6362 415095.5111 410246.2441 391385.3157 474287.7443 408438.2497 393940.4413 481785.8235 486540.2229 321831.8534 315561.3446 395345.7406 404334.1457 346106.924 405654.4185 425717.1338 397217.1113 439986.2366 404333.752 399378.2019 411264.2004 373092.8053 390394.9142 367237.3912 341530.6473 351383.8822 337767.8303 382908.6443 376733.9872 361819.3126 421430.3802 349671.9363 363171.4704 349748.3027 414726.6692 403184.7131 401157.0669 340812.2519 394506.4974 339163.2886 290520.2481 0 431614.077 498307.2554 505431.5528 512848.7871 612980.7599 589980.3896 450878.6203 366908.2993 0 471953.5172 395924.6816 447742.3107 441583.7391 382423.3746 399585.2424 333952.2154 394661.4202 380991.801 303616.9276 370173.8322 393202.7144 430681.6142 396756.5854 387828.2202 459569.2331 438549.9804 469981.597 365857.4976 439832.0964 352591.1839 405477.0897 362843.5133 357466.7197 338108.7454 310589.0082 405869.3583 340985.4587 433804.1277 381553.7615 414158.5051 405620.569 405130.808 376201.341 424537.2985 352084.8676 380294.6389 290317.9631 294184.5454 333862.081 462327.4708 510959.6522 485481.2437 615684.7638 613024.4707 444571.9567 443842.3873 430065.5231 415732.1195 462828.1828 412589.1456 448445.5403 518821.5948 438246.6523 419072.743 383080.4209 407924.2705 397624.9974 430263.8661 426829.966 405839.5883 431830.1518 470379.4343 448274.9375 296128.8546 314142.0065 330558.8786 328419.236 319650.1862 321939.7997 313334.0708 333915.6261 342623.6473 349361.0682 334921.2113 367632.2048 358785.1354 345450.7288 0 317667.4496 310203.9268 341967.5896 0 0 364064.6312 396862.1396 318.9031_194.2 - - - - - 318.9031 194.2 4 318.9362_23.4 4016188.426 0 949570.8448 623316.5669 4098992.979 3431153.495 3961294.379 4257030.45 8245744.298 5874603.239 6062489.074 8764553.189 22413338.71 6842514.693 4650082.853 9924048.599 8042559.91 2534768.037 3932054.247 7447686.693 7836297.895 6143736.111 13291402.65 7442628.773 4834947.012 4062184.983 7414157.497 6067902.505 9760045.73 6403824.386 8385025.561 5780901.099 8195660.164 8665731.206 7327589.129 9693153.62 13347862.7 11138892.27 7054347.305 7666594.296 9198786.893 9768878.153 5643963.498 5960174.23 4481089.645 3754003.869 518925.8727 434519.1677 0 2818712.73 3043280.07 3277716.871 4912586.081 3552759.619 5230644.498 3256299.544 5746245.356 5765808.097 5984542.727 12340040.65 6295303.684 6647486.522 7589155.038 6280279.644 7261184.247 6209599.022 3609996.693 8255704.349 6343816.02 8434273.332 6535880.53 4250268.74 6262052.917 4888399.418 6413841.176 6092100.182 5022340.208 7200293.004 6009228.317 6834098.789 7269193.079 5784488.725 7834516.573 11366541.39 6723103.839 30477924.74 6745339.516 5583778.653 6083739.592 5743250.581 5229830.983 5987365.854 5530002.041 4189349.393 3220614.275 2820123.689 2424474.002 2094242.143 1729212.553 1583618.409 4036271.772 4466129.458 5516706.13 2616983.941 15707085.21 5384583.3 9167131.559 2760094.198 6707336.694 6354506.207 10481680.51 4561264.756 5130982.36 5946245.194 6257175.05 5548646.476 6822399.396 6486574.686 8004741.547 7834184.854 6348015.944 4035841.518 6121023.063 7711438.764 17374858.78 5252396.03 7451403.866 5604081.233 13935432.95 16115749.79 7390748.453 8545110.744 8793160.365 3146843.483 16960672.82 3753913.131 6112078.204 7804801.624 6216865.905 4818447.024 1536880.512 4151664.162 2445914.003 1609866.187 1544582.451 0 0 0 4585776.713 2460133.503 3623483.78 3055207.631 4927288.398 4237324.277 7569904.522 7771790.805 5817847.743 9935174.588 9175004.341 14192260.74 6149843.54 7897637.207 6401791.939 8040790.342 8807251.011 8989489.645 6112150.29 4100424.055 4591056.097 5673056.796 8635963.697 11544113.56 5426123.898 8850825.122 12909926.95 12381679.3 7356311.04 6392891.484 12741625 8912893.214 10973830.6 12787649.72 5367567.835 4493087.407 12985395.45 4364691.599 3177099.293 586223.2266 140928.2883 537241.2807 4322529.367 318.9362_23.4 C19533 2255-Tetrachlorobenzidine M-H Unique NA 318.9362 23.4 3 318.9506_28.6 4826225.022 2733871.192 2345298.64 2242485.948 4303962.288 3271878.678 1720264.728 3120728.067 3310995.387 1562414.595 2380747.178 2637006.842 637896.5809 2008945.495 2228710.399 3544666.65 6014859.54 2523372.406 3795845.34 2664111.983 3090732.306 1679420.854 2182716.36 3722589.24 3311445.259 1804699.753 1999284.073 2029204.115 1546859.661 1611409.698 3052230.484 3671146.601 2312489.284 3285154.484 3254708.851 3541115.974 1998883.809 1974036.647 2044553.042 1811745.492 3440293.895 2584604.928 3151278.661 1938283.146 2181570.139 3738144.957 2304518.474 1109448.404 3916346.923 3502635.447 3110716.904 3564305.382 3260226.504 3188661.809 3293758.578 3344504.382 2340118.208 2684308.632 1644885.622 2867033.808 3259702.585 3212427.527 2796457.258 5569904.585 3188698.312 5040200.623 1481780.337 1809875.726 1976456.481 2013835.491 1458770.007 1870428.254 3375173.37 3152407.077 2237958.39 4311889.453 1672656.311 1670904.619 967174.6758 2723656.202 1663213.323 1617865.598 1999332.825 5497644.625 2091314.882 2309311.37 1519228.487 1904458.051 2507094.049 2723136.578 1303652.761 3048329.802 2712396.678 2312716.84 3106030.41 2432828.169 3178672.573 2138204.299 2099367.729 1627035.839 3075270.48 2688837.08 2326855.556 3746898.307 4604829.031 2219595.826 2236550.313 1579275.503 1566421.965 2404170.197 3742699.281 2920711.558 2405033.699 3084201.253 1983492.474 2183444.184 4175292.417 2023657.039 1696253.97 2502330.719 3071375.432 2518958.994 2653693.923 2322900.2 9766154.477 3600559.557 3477178.992 2446130.603 1472651.749 6674086.631 1694571.436 2241815.086 4077537.909 2610285.21 1877077.666 2325689.6 2459653.013 1448293.381 2148746.332 1852503.955 2348475.999 2124919.771 1553281.507 1842172.391 2711883.596 2802000.241 1708773.088 1361368.09 3258220.898 3854056.357 1676633.934 2755504.485 2632808.408 2598570.469 2228994.051 1443020.203 285762.926 3848944.039 5229629.406 2255191.008 1748362.353 5114716.493 419527.7392 2695924.701 2515826.988 2946759.473 2822819.723 3577915.063 3477810.621 1947805.123 6236130.205 2272154.231 3059010.256 4071506.925 2208570.93 437103.6241 3096328.705 5061292.684 832579.9584 3455078.608 2483174.95 1382358.226 2331031.668 2811140.39 3017929.134 2957879.13 2724249.802 2480929.366 1645573.761 2914787.304 3160696.47 318.9506_28.6 - - - - - 318.9506 28.6 4 318.9751_34.7 988218.6636 3126832.936 1014849.449 484091.3267 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1029463.944 0 2171436.164 0 0 0 0 0 0 1867293.626 0 0 0 0 0 0 0 0 0 0 0 3152222.4 3009306.96 0 0 0 0 0 0 112902.7747 0 0 0 0 1023286.958 0 0 0 0 0 0 0 2115820.429 0 0 661504.8645 0 0 0 0 0 0 0 1479115.869 1358070.322 0 0 1296040.726 1162426.036 0 0 0 0 1846251.752 1796133.833 0 0 0 0 1920846.593 0 0 0 0 0 0 0 0 0 0 0 1442864.714 0 0 0 0 0 0 0 0 0 1660518.83 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 410324.6699 2552597.107 0 0 0 1145032.575 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2786331.18 118441.3129 0 0 0 0 0 0 0 0 0 1653068.587 0 1243796.518 318.9751_34.7 C06328;C07102 6-Chlorobenzene-124-triol;6-Chlorohydroxyquinol;5-Chloro-124-trihydroxybenzene 2M-H;2M-H Multiple NA;NA 318.9751 34.7 4;4 318.9783_48.4 2046400.732 2572582.071 1584771.973 1670972.923 1769180.898 2003799.954 5589925.467 2986101.614 4333780.399 3667924.187 3635098.818 2749052.154 2514996.256 2763283.233 3357106.534 2320041.993 2716093.561 2577277.293 3022581.624 4224245.389 3488704.297 4166728.077 6165035.963 4414044.238 1870772.864 1904918.711 7158866.805 520938.9497 2592044.212 3139388.092 2936402.948 2844606.565 2892649.379 2101016.941 1320502.665 3545080.164 4413596.653 4127121.281 3389517.519 4817228.156 4959186.76 4596006.789 4965181.447 4092473.215 3211160.438 3326680.049 1562140.599 1252551.807 2048064.989 1479608.044 1000617.299 1034352.016 1545433.457 1659194.079 2446706.994 3820325.431 3562255.867 2935644.432 1937399.559 4776936.221 4240176.392 3451536.397 4068469.557 3084511.287 3126921.19 3439682.716 3358672.797 3788086.22 4101403.928 3916313.025 4086740.996 4480572.664 1628856.95 1620997.37 4739910.192 4998480.892 3961901.696 4312047.867 4193340.467 4352346.676 4899117.238 4356874.069 3976192.931 4600557.838 3669031.922 4959078.078 6989927.939 4182091.474 4333332.662 3872168.629 3184237.645 3179285.963 1073763.279 1084947.416 964503.6164 997324.6253 1401919.139 3301059.792 2212600.831 2306512.55 2733354.134 2779907.869 3487965.703 3122054.664 2948029.178 2764164.695 2868848.9 2787693.426 2220370.817 3090322.293 2344998.114 2567132.89 2586841.248 1561841.58 2751569.222 3142086.512 2982448.735 2591373.609 3027165.468 2337244.478 2647161.015 2677887.104 2613043.928 2187885.192 1959198.092 3884538.989 3386177.726 3317690.52 2312665.087 3177353.527 2912658.616 3305892.287 3654445.038 2714979.442 8991553.471 4928823.091 6437718.069 6972119.063 5371349.067 4765653.785 1569894.181 1606352.385 2236745.01 2085329.559 3250529.194 1534963.613 1763481.78 1844550.708 2272792.896 2197843.814 3384388.88 3104095.768 3043832.838 2640222.363 2817651.666 2608756.354 2603464.739 2433024.217 2310687.103 2326915.011 7527432.301 4556375.76 4173441.159 4532267.319 4130473.341 3186520.209 3221396.89 2233012.505 2277615.201 2878485.354 2713316.096 2853546.215 3482070.539 5058475.157 3056624.172 3388893.275 2778800.337 6181165.31 4985666.65 5558032.199 4256591.15 3899454.447 3611220.674 4340255.779 3781944.879 1519338.532 1552535.933 1766888.444 1802719.473 1657756.471 3741198.423 318.9783_48.4 C06328;C07102 6-Chlorobenzene-124-triol;6-Chlorohydroxyquinol;5-Chloro-124-trihydroxybenzene 2M-H;2M-H Multiple NA;NA 318.9783 48.4 4;4 318.9982_26.4 4174683.427 1774708.11 2604712.86 2393748.711 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 3468363.764 1997893.448 2180284.288 2494725.662 2898130.07 2696437.444 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 3489554.067 2417830.151 1809008.851 2100741.408 2439683.979 2640747.208 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 2167025.739 2492395.417 2608953.684 2572757.826 2202080.868 2165270.288 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 2307432.769 2017653.462 2531191.928 4974539.709 318.9982_26.4 - - - - - 318.9982 26.4 4 319.0325_161.3 0 0 0 0 0 0 116772.1391 0 150009.3549 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204368.6589 0 146461.0623 0 0 0 122721.3629 335210.1151 0 0 0 0 0 0 219068.9068 0 0 0 0 0 0 0 0 0 0 111321.9447 0 203560.4324 218183.9901 217623.2782 0 0 203570.033 189312.2212 191305.0839 0 0 0 0 230786.2525 201591.202 212863.2276 0 219521.4273 0 216504.9931 0 270358.0729 0 0 0 0 203032.3185 257224.5393 199575.2163 229221.6218 0 0 243065.0938 0 180019.055 178560.2245 239439.2833 195308.5979 249340.2623 235925.4725 0 165949.1028 0 0 0 0 0 196354.3412 319430.4037 220386.2342 137885.2236 0 328002.9822 0 0 0 221250.1553 272725.1448 0 0 0 0 214171.3186 0 364247.9728 153988.5359 181315.7341 87315.80059 0 0 159632.6433 147693.5193 398499.6538 185096.2529 0 186550.9429 164307.8932 114857.412 137845.8864 465855.9597 244780.7803 118263.505 220816.8037 390279.6884 138898.4621 453499.3811 182654.4861 0 0 229966.5046 241858.1928 299419.679 239903.9227 229872.4488 191228.7485 103557.9813 199484.4296 244114.8785 0 0 291789.7302 385149.2394 0 273364.9207 227052.7348 120460.0994 0 0 96438.15442 160614.0809 240722.3386 0 213369.5778 0 254956.9303 92408.77854 0 247549.0576 306610.7009 215479.4646 319.0325_161.3 C04437 1-(5-Phosphoribosyl)imidazole-4-acetate M-H2O-H Unique InChIKey=RDQUQBHPMYFYMX-XIWVQZPPSA-N 319.0325 161.3 4 319.0762_19.8 0 0 0 0 0 0 0 0 185514.0924 0 0 123944.2579 575266.4415 0 0 0 0 0 0 0 565325.3773 0 166411.6281 0 0 0 200484.2909 127054.5755 0 510249.7321 25660.26061 21414.9597 99878.44198 3879005.567 0 153692.4026 0 0 0 0 0 168648.2401 0 18953.66728 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206844.5227 0 0 0 0 0 0 0 0 271879.2147 0 0 0 0 0 0 215743.3115 0 0 0 179430.2756 0 0 0 188803.9272 0 273744.5874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50635.40624 170997.383 0 0 0 0 291160.0055 110909.3103 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163361.723 378924.2922 137430.8401 0 0 1818393.649 0 275548.8672 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134266.9586 0 67408.79899 29912.5573 0 296442.8365 0 226833.2875 0 143320.7621 0 251936.1915 0 0 0 0 98314.59682 0 0 18239.79759 0 328700.1587 392458.4732 0 248573.9976 0 0 135715.1643 45476.74045 556652.5739 0 0 0 0 0 0 0 319.0762_19.8 C01961;C10246;C10265;C10484;C17370 Thalassemine;L-Thalassemine;Batatasin I;257-Trimethoxyphenanthren-3-ol;Isobatatasin I;Phenethyl caffeate;Caffeic acid phenethyl ester;PS-5;Antibiotic PS 5 M+Na-2H;M+Cl;M+Cl;M+Cl;M+Na-2H Multiple NA;InChIKey=KGYHMWVRKYFQQR-UHFFFAOYSA-N;NA;NA;NA 319.0762 19.8 4;4;4;4;4 319.1213_183.5 0 6662275.396 4771619.103 4588556.923 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 793546.7168 0 0 0 0 0 0 0 0 0 0 3998343.23 4519227.308 6577309.367 4605463.108 5438892.028 5215416.928 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 5134384.217 4804210.63 4940265.321 5288950.658 4677011.633 4491864.186 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 4050279.165 3574810.573 5188976.703 5889588.084 4742910.487 4835050.535 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 4255078.257 4607144.097 6193696.955 0 319.1213_183.5 C06079;C06979;C09298;C09373;C20380 PR-toxin;PR Toxin;Enoxacin;Arctolide;Conchosin B;Mycophenolate M-H;M-H;M-H;M-H;M-H Multiple NA;InChIKey=IDYZIJYBMGIQMJ-UHFFFAOYSA-N;NA;NA;NA 319.1213 183.5 2;2;2;2;2 319.2103_200.5 251187.1934 0 0 0 0 0 50496.88093 107932.6183 109865.5621 115673.9412 119477.0523 60716.08602 127168.9656 93888.58098 128954.6352 97909.14227 158655.0877 118628.4952 121338.3879 114256.8151 98803.52859 109756.2403 119309.9665 97377.0934 0 0 96693.71256 109179.7943 117323.0779 155206.4371 130504.7139 110361.3295 112579.0352 114382.6068 140453.9561 621043.744 121503.5642 112296.6602 122258.7919 130825.996 81671.98472 94872.23884 79936.91823 0 0 0 0 0 0 0 0 0 0 0 302422.9667 147224.3057 129016.9013 73856.49936 104302.3472 80673.99129 139805.3346 313596.5999 136261.4958 189937.6234 49372.19224 83743.36855 116564.5792 177616.4657 124361.1117 104995.9252 82367.99771 161678.1394 0 0 123080.022 185788.3771 111979.2822 146392.3613 65569.35537 118182.2004 94756.37444 78846.85631 85360.98972 156249.9859 71396.0216 119035.9691 97801.96315 92135.26944 115742.674 90859.41766 70052.07783 132814.9937 0 0 0 0 0 0 0 0 0 0 254098.4805 101078.0282 100696.0614 152549.4769 80456.09788 282559.7564 111694.7093 101733.1677 212551.0418 255610.6699 85506.70587 121102.304 229999.8924 158246.1978 38924.33694 119618.1445 82336.00154 80220.21914 0 0 156260.8257 77688.73906 79428.9683 154312.9852 112326.0947 100631.2126 127376.2509 87380.43345 119687.5066 103001.1644 93127.5132 103275.2873 116586.1644 145867.1961 155191.8888 245530.3576 131024.4137 117278.3605 0 0 0 0 0 0 0 0 0 0 237231.6294 39088.43129 0 86154.11054 162918.5252 152046.8208 0 63203.9425 79496.48583 73341.20289 0 68714.34354 0 126133.5093 108893.0569 93806.92762 76817.38724 0 0 0 105353.7131 0 195765.7407 125294.835 137358.2853 78245.72212 142008.2686 77289.52983 127711.4595 146551.2605 65676.82384 182127.9641 181919.1583 145129.3106 0 0 0 0 0 0 360682.249 319.2103_200.5 C15338;C15444 11beta17beta-Dihydroxy-9alpha-fluoro-17alpha-methyl-5alpha-androstan-3-one;11beta17beta-Dihydroxy-9alpha-fluoro-17alpha-methyl-5beta-androstan-3-one M-H2O-H;M-H2O-H Multiple NA;NA 319.2103 200.5 4;4 319.2246_183.7 17948541.71 781495474.7 558929652.4 562953308.9 14769745.87 14608156.56 0 0 14950912.64 0 0 14685198.14 0 0 0 0 0 0 0 0 0 0 0 14826969.16 0 0 14651445.74 14699877.98 0 14934362.9 0 0 14829155.47 0 14892905.16 14880934.32 0 14693436.29 14756691.34 0 0 0 0 14943717.56 14628432.49 14618375.33 519680853.2 543398745.1 816712004.7 572016229.9 597064527.4 610489281.7 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 589301536.4 577189882.1 579053772.9 619989481.9 542605963.5 536270191.3 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 510968057.5 512964582.1 618794488.4 624394771.5 498553200.3 497921634.9 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 526661093.1 554653601.4 719997916 0 319.2246_183.7 - - - - - 319.2246 183.7 4 319.2389_20.3 1486020.068 0 0 0 944462.7013 0 51365.98002 28945.65911 491334.4756 762806.5541 101666.5728 1179743.573 964351.5917 0 17071.12914 373816.5932 17402.91076 223727.1355 678786.3867 75727.94234 15288.99555 31698.5462 270916.4526 0 1011380.729 2248914.878 454871.0173 521400.9585 142976.811 28866.10677 211530.6336 33128.60695 889716.0467 206440.6278 102486.4188 0 669499.9953 406452.9391 11845.93819 481463.8045 62892.19976 1030252.371 61704.28988 62396.20707 0 144100.3534 0 0 0 0 0 0 258686.8901 552868.5858 506760.5028 635529.1877 586709.9334 299577.2832 443168.9508 208595.7282 321473.2194 185203.1489 1527742.685 289513.9124 247758.0484 307909.7121 196925.7374 126995.6867 98986.94375 133245.2475 874471.8431 206721.3381 222025.3505 103927.3004 1024076.86 255840.8774 140297.162 626629.6602 959424.7476 156443.6935 149290.409 181121.5689 216515.9825 238496.075 85262.77444 238577.3624 163749.0332 212235.4877 271805.7079 132656.1535 203332.1349 164516.9593 139651.645 166296.1954 0 0 0 0 0 0 101021.7948 304008.0933 134517.6187 110426.7111 1444943.802 132047.9337 130494.0633 148577.3855 135381.8816 1311227.56 501060.0491 104008.967 757585.2973 405054.1809 108321.8308 143082.4985 137509.8616 123179.9422 105778.0581 107489.4002 109354.8335 121263.8024 168335.9918 277334.5382 319772.723 812976.722 124300.836 109541.3205 3034346.211 675359.1837 341224.0791 253165.599 872376.4901 118036.9015 688181.9953 116360.7722 144773.558 103306.4012 403458.0551 108555.0804 426702.4469 736841.0143 0 0 0 0 0 0 47561.25306 276541.428 150579.4831 90330.30149 83668.11571 66695.23093 34387.7038 45527.75217 46063.08471 974137.1163 88215.32188 1328752.455 597032.9571 473685.6123 388975.1313 258188.259 315544.4259 673848.3233 32665.729 260591.3613 54933.17053 41419.49094 476116.6254 19672.29973 25698.60476 26196.14505 0 0 618925.0764 52047.43687 39635.28027 1448979.338 0 877596.7915 305906.0131 329935.3019 409538.2806 663782.7539 344789.7399 0 0 0 235441.1332 319.2389_20.3 - - - - - 319.2389 20.3 4 319.33_183.8 0 5931766.168 4074412.132 4117571.796 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 4032570.586 3967868.486 6173670.262 4790279.745 5015860.362 4992236.238 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 4612408.079 4931746.399 4531185.912 4520091.13 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 4127378.953 4130726.456 4837207.385 5166609.708 3568916.57 3514119.388 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3427296.102 3784893.933 6059038.79 0 319.33_183.8 - - - - - 319.33 183.8 4 319.8839_156 334334.6528 0 295722.1867 261487.6837 203093.4847 170812.6493 798483.1926 723584.533 453046.0123 576113.1913 361934.3036 482171.2185 582761.3298 550217.1316 726759.6488 358494.9393 632117.6388 747488.5427 620955.7223 735506.7176 542118.1359 479612.5842 735766.5374 712564.3363 491950.7757 306103.7581 747342.6893 585006.9993 589050.4445 335603.341 689634.0603 648246.5418 534194.8137 552487.6021 627282.629 341386.1024 671919.9615 536155.272 518857.7706 373661.9186 427352.7892 217215.8704 129651.8826 254289.495 254092.5634 221293.8599 247665.8622 232176.1749 0 280830.6954 184023.6264 227017.4611 745959.6976 798728.9691 373529.7414 728390.256 554322.7319 861718.656 767620.1232 683371.0811 891865.1294 786411.781 522739.0894 535882.0107 413477.3739 531647.5063 489929.6261 427030.049 515259.6498 540794.1407 516592.9469 426473.9897 679371.8451 680452.8348 524481.6487 436411.2965 412776.6475 478818.2708 460819.9067 400185.5257 262165.5189 457054.9562 464627.1269 376342.8049 586448.6715 423483.6557 504039.835 435602.6022 536357.4627 342344.5479 640667.8914 479187.2294 450406.8203 426759.7197 109583.4437 124091.4463 181698.4663 240073.9766 195042.3871 188461.7814 676998.3249 773399.9933 380714.2632 649903.2427 661839.6546 607589.3674 593036.3939 562564.6839 579463.26 319880.9329 372015.9529 631794.0854 308686.3067 439312.8931 537486.9662 571223.1831 630370.6369 621220.5929 507368.2746 536836.5835 924132.7898 887938.0368 627544.8641 585495.0417 385860.8583 490493.6664 535227.4854 331478.9508 64473.07983 253583.3316 307073.5525 559335.5194 515778.1578 608683.7653 328229.0684 556218.476 577513.7368 565039.4693 442146.7906 564936.2856 453871.1476 426531.5118 223738.0364 126228.9705 122141.4309 0 409001.382 307367.9902 729061.9963 726066.026 448351.9456 767098.7802 618061.0987 745477.6637 629569.3351 602132.26 385820.44 393667.2639 677461.7693 623869.1628 612746.771 360079.6999 332969.9184 483552.6232 427232.789 495181.909 717094.8909 792362.5597 881892.3368 277644.4648 422684.5587 319983.1041 415003.1908 326653.6445 332423.8807 339748.0216 411861.1719 336040.2288 636996.4337 311101.7692 355048.2591 334355.7356 356280.1332 266088.5323 356438.0236 366074.6009 347883.6534 226649.4843 0 0 417555.4233 319.8839_156 - - - - - 319.8839 156 4 319.887_148.5 378506.0142 0 0 0 0 0 0 0 0 0 381113.2594 0 0 0 0 0 0 191313.2037 0 0 226696.0663 0 229780.262 0 0 190956.0295 0 0 0 0 0 102277.7267 257337.2586 0 0 0 0 0 246498.129 289744.7478 282275.1581 328069.4034 217896.0075 285093.2241 0 0 0 0 0 240453.8315 248687.9393 0 224231.4776 389292.5231 251310.2953 265644.7065 264480.6615 376672.1322 363208.5014 105465.8399 164689.9253 432712.0355 297660.7842 185355.3125 336248.1913 347120.5117 293099.7441 142527.3366 329449.5276 213476.6633 158546.5586 188731.2767 231125.2811 181378.7986 191169.8625 365778.9478 365601.3533 320682.6364 312172.7899 231944.8195 213897.9494 224724.2021 365104.6229 303074.912 290987.6384 378586.9478 143996.1631 309604.0126 240180.2626 358390.2498 135984.7161 208745.3728 169969.6889 285786.6573 464508.7907 103395.4622 294164.8102 0 187486.462 230418.1906 242280.5672 176648.1109 260996.8735 239327.102 257645.8324 171817.0293 280312.0638 346779.0513 238492.5708 244280.7327 175354.8869 302182.8284 269910.1954 292605.095 125876.2316 269589.8035 289510.8085 275084.0364 295539.3431 416318.5878 363690.8296 257224.6289 393873.1969 155713.9491 228701.5578 275598.1757 227760.2294 281766.5863 354958.3386 309345.8087 416855.7247 386216.3973 362415.2477 303855.0411 287126.9289 299506.9102 182234.0194 146455.0324 235967.87 347549.63 271135.6866 175803.8136 97117.04077 235652.2036 167999.7345 0 0 223291.2773 179230.0187 353464.9418 368185.6448 348114.5292 347814.564 192295.3968 318437.2885 287033.0073 272048.5418 343872.6084 194544.4458 199743.8415 324898.779 257153.0316 388145.3941 265158.6529 252995.9285 397602.9156 250952.7177 194345.5034 192383.6624 118530.5214 160117.4124 246119.8311 134501.0791 260924.4898 231159.156 216479.138 300171.8251 233504.7455 194666.8454 331418.8833 177469.5337 297079.4259 322872.2904 263861.5623 316006.5366 138997.4531 422554.1538 209253.426 275841.0321 0 254509.3733 319.887_148.5 C14520 Chlorpyrifos-methyl;Chloropyriphos-methyl M-H Unique NA 319.887 148.5 3 319.9811_48.9 0 0 0 0 0 0 223626.668 0 0 0 209946.6885 0 0 0 311765.0354 0 105858.8833 134222.1612 793005.6207 375729.1641 194736.3048 0 197837.6503 505020.52 0 0 214249.4998 0 0 304831.6453 0 333416.7941 0 0 0 0 822873.2064 0 755532.3275 212687.2229 0 0 0 476268.8906 0 0 0 0 0 0 0 0 0 474965.4588 0 254462.6508 0 1425104.686 0 420621.4764 317667.4083 884360.628 0 686385.0954 227653.0183 232281.9489 193808.7863 144780.5674 292331.7653 264619.2178 252140.4683 321854.3525 0 1306670.921 395132.8921 419886.2355 357771.7112 313474.1499 288063.4395 225870.3398 390054.9595 304483.5852 405025.6704 338120.8553 241669.5999 338819.6148 588838.6958 1440445.472 284127.6558 161926.8336 220802.9306 375672.1606 0 0 0 0 0 0 0 0 317229.6624 723358.6357 0 312211.0485 0 0 0 0 0 452231.0055 0 0 1062301.057 0 0 0 454463.0375 0 0 0 423687.1515 192704.5344 0 0 0 0 284921.6594 468626.3179 0 0 0 0 227302.4136 0 348185.6198 342233.4507 222870.9184 283237.3869 233843.4619 960162.5181 0 0 0 0 0 0 0 0 65390.74477 627252.898 385772.1199 157422.1181 164500.6546 145768.9181 196609.3436 0 0 0 0 2067744.965 531352.3753 0 253920.5341 272742.7345 234354.3465 206027.7225 148459.9577 94660.48041 319366.9726 491918.4539 1308584.787 0 719505.7518 330498.7057 0 281684.0986 261104.0919 349167.5335 496097.7279 352961.8162 0 381164.1824 313589.2438 257094.5676 0 0 0 0 0 0 292614.8875 319.9811_48.9 C14128 CGH 2466 M-H Unique NA 319.9811 48.9 3 320.0318_30.4 558620.7161 164308.1673 373594.8222 256256.1846 0 0 0 0 0 0 0 8715351.959 0 0 0 0 0 0 0 0 0 23056823.05 0 0 0 0 0 0 0 0 0 0 8310784.261 0 0 0 0 0 0 0 0 2502636.667 0 0 0 0 346526.9241 555654.2643 219727.4273 841870.0595 778907.6432 686622.3804 0 0 0 0 21841043.87 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 613584.8326 1283496.84 826085.0708 1418839.24 1794242.689 1393038.704 0 0 0 0 0 0 0 0 0 0 26664717.01 0 0 0 0 0 0 4243923.393 0 0 0 0 0 0 0 0 0 0 1463370.63 0 0 0 0 0 0 0 2135048.467 0 0 0 0 0 1457696.304 1462545.658 1483872.27 2754158.183 2727647.103 2846281.877 0 0 0 0 0 0 0 4382116.123 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 2920326.657 3102518.669 3229069.2 5004287.094 320.0318_30.4 C19014;C19768 Prothoate;5-Deoxy-5-chloroadenosine M+Cl;M+Cl Multiple NA;NA 320.0318 30.4 4;4 320.1247_183.9 0 1017364.417 754305.8149 768470.9039 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 727308.3855 724009.562 1058857.187 782039.9231 846510.404 725580.9145 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 771573.3435 784503.4853 682450.7747 790184.2807 697187.8389 724714.8804 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 596701.1607 596943.7902 748340.4048 867148.4233 654976.4683 752702.6506 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 753845.3486 770970.3779 971756.291 0 320.1247_183.9 C06079;C06979;C09298;C09373;C20380 PR-toxin;PR Toxin;Enoxacin;Arctolide;Conchosin B;Mycophenolate M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple NA;InChIKey=IDYZIJYBMGIQMJ-UHFFFAOYSA-N;NA;NA;NA 320.1247 183.9 2;2;2;2;2 320.2295_183.4 2327562.58 154948416.9 104956971.5 107177511.2 0 0 0 0 1781123.719 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 101961474.4 101162624.3 159763545.2 125187345.3 128783614.9 129123356.8 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 122325674.2 121945594.3 121688069.3 123445690.1 109287771 111075903.9 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 99386660.91 100521236.4 122590113.5 140242831.9 116681989.1 116496747.3 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 116490900.3 122807445.3 154662786.2 9742496.395 320.2295_183.4 - - - - - 320.2295 183.4 4 320.3339_183.9 0 994504.6727 750004.4219 751223.8915 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 707852.7611 715332.3156 1047808.387 756572.4041 799819.0042 816956.488 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 0 0 732387.9422 860569.3189 782593.9384 804958.0905 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 646887.3014 600448.7507 848560.906 1020658.744 715525.6842 698755.853 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 667955.3185 759148.3768 1189122.71 0 320.3339_183.9 - - - - - 320.3339 183.9 4 320.7405_30.6 2020319.676 0 1967594.966 692975.9911 0 0 1067084.06 1979539.759 0 0 1477046.197 945176.2865 1385349.773 1094121.016 444860.3657 0 1669393.973 1619030.079 0 2452900.37 1428626.199 0 1425078.122 0 1255458.344 1250544.464 1008374.599 990901.7384 1235715 0 0 881015.1948 0 931022.0032 921923.8551 802406.4306 724566.2685 1059723.469 912642.1458 1834174.183 672114.4872 0 0 0 0 0 448079.5382 0 0 1063283.386 3274247.171 2990643.777 1874595.412 1713339.338 1050682.108 873864.1071 895619.6725 869380.9744 1084441.03 1455982.306 968972.3608 807534.4398 1282457.771 676661.6294 824395.9079 913566.683 1315685.42 1203275.988 1059568.948 791340.3098 2150589.363 906964.8474 1183991.959 931946.3774 1010988.688 1172030.55 1528024.167 921303.0362 1102100.578 1007143.508 680550.6736 860630.6249 809751.7316 554769.99 1968830.207 1120527.97 1822657.593 858404.3899 1326575.766 1527728.188 1373954.222 1087165.533 1483949.611 744239.0957 1926247.472 2604728.538 561645.0212 877790.5869 1117367.467 1385466.87 756650.4984 635116.2958 0 1173215.809 865971.2995 673943.4813 1016666.909 1132521.267 1168064.086 1259335.236 1184791.787 1103156.96 0 0 1113004.703 1214553.494 617400.8751 0 1343208.53 0 0 1209499.022 815616.4565 780316.094 1633918.987 2343041.298 1369434.529 1231783.149 0 960258.7986 2201484.561 948422.4711 1399129.414 1199219.799 3459591.75 0 2209190.114 1534886.295 0 1655921.343 0 0 1104609.024 874419.3161 722794.6533 697728.5758 646716.9025 1117094.107 685448.1153 530698.6761 0 1026490.771 1668599.97 978643.8053 0 0 0 0 0 0 0 0 0 0 0 0 0 791695.5287 1022280.68 0 0 1597340.566 2017334.016 0 0 1495902.197 0 0 1667449.057 1421803.185 0 1608562.276 2427586.023 0 0 0 0 914251.3968 850232.9034 0 0 320.7405_30.6 - - - - - 320.7405 30.6 4 320.8048_30.4 0 10045882.45 6101238.832 6612507.867 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 0 0 0 5174861.374 5186543.729 9638738.564 9002335.555 7619587.967 8464529.774 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7167233.928 4604996.093 8894838.641 10449522.05 7516773.683 5525918.483 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 0 0 0 0 0 0 0 0 8482644.136 4562518.886 8120484.516 10095943.15 5153625.954 7817537.66 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 6346935.544 5746047.974 6793948.629 0 320.8048_30.4 - - - - - 320.8048 30.4 4 320.8171_47.5 2089661.625 0 0 0 1940135.967 1323659.145 1224107.42 1116897.971 957221.8656 1548310.085 1649870.229 1342052.926 864280.0508 1528072.028 1073050.958 1036062.459 789045.8191 896633.4894 1202832.062 1367507.473 653476.1153 1474011.968 731241.7766 1232527.679 1654959.131 1689540.92 1014651.271 1353014.411 1426715.927 1424505.854 556527.9756 1591618.676 876781.8965 1681519.669 1378561.183 695927.1985 1035962.707 1247922.451 863887.2551 1223094.371 675587.5975 1347612.515 1885377.286 1662742.172 1799564.091 1679037.698 220060.1226 0 0 0 0 0 945093.8409 1010766.592 1388811.651 943882.3675 1295949.779 848638.7739 1365708.482 1036293.097 1168628.974 1307583.814 2108711.964 1404972.279 1909536.004 980295.4095 1409730.278 1002359.005 696231.9119 1558191.003 1221429.577 1570641.178 759579.3343 1036504.278 1370011.45 2004752.762 1108752.822 1129438.488 1488957.531 752047.1974 1425033.735 1968630.629 1762956.659 1112158.171 1663891.577 1027377.196 583182.9642 796025.6287 1107754.863 1079833.025 1018236.308 1454524.85 1839342.881 1545768.831 0 0 0 0 0 0 1205273.423 1265253.16 466839.9011 1924264.624 859724.6372 1352563.012 868793.1603 1801671.325 1844182.477 817097.1072 1088864.098 759474.3365 2141077.378 512552.2726 718163.7186 919028.9721 1104854.884 1282902.234 667069.5658 1932881.109 744161.4036 944083.7888 935211.6796 1106876.599 954293.6357 1101768.205 1261468.62 1386148.969 1307385.368 0 1250568.262 550862.5764 412749.1094 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27439382.17 12967666.68 21464261.36 26393021.61 29896026.34 18446862.51 22355110.72 22171088.16 23571351.12 25848071.43 26737827.13 21493807.96 25482611.25 9139560.354 8796733.02 5788368.733 9820050.791 11142360.35 12071736.77 18270183.68 19474242.71 27097672 20893494.6 17566387.88 15260274.46 18978700.57 29124147.11 17360087.49 18425574.1 23076757.6 19397447.41 23998136.52 20798132.41 19100029.23 25500817.34 18123123.15 29137961.67 19270322.73 13096980.58 17121784.91 18553424 20457808.55 14994385.19 14474704.23 20958053.1 20408770.72 16704355.76 24401715.79 16515733.73 18203017.97 30933830.53 18206134.12 55727836.85 20517456.52 15684000.76 18014515.79 16372003.26 19571837.26 19185118.09 18176304.2 14964663.23 11044961.36 11776013.83 9607394.851 5449361.412 9052980.481 9116527.961 16960722.57 16915302.24 25183431.47 19009855.84 36363466.06 22668770.18 20372333.1 22736329.08 20534998.95 19892087.07 26343300.22 19913497.01 17606051.13 17550354.93 21627919.7 12991978.46 23691863.93 21588058.5 18077299.1 27780497.09 17732697.79 18415414.86 22599218.48 23638750.61 29411720.76 12452943.67 20123332.26 16066764.66 34860397.63 32028952.98 14307449.27 18703017.05 24304034.71 18035062.49 38549397.65 14704925.58 18752048.6 21284508.25 17562442.33 14093429.95 20298398.13 18488542.96 9773077.815 8947290.433 5904239.562 5602851.187 7687330.613 7341362.455 16782767 15463600.91 22367985.31 17771499.92 18429118.22 20045544.07 26259344.65 17685782.36 23961086.04 26816256.25 17970852.06 25150602.1 28037236.95 24249108.04 27246256.36 21248541.47 21479534.66 17316996.17 18563889.73 16123056.32 15523213.64 18352751.19 17256846.94 28641508.95 13024640.58 23221864.73 32515613.12 31123923.36 17832570.64 18835106.24 31371561.54 17919342.86 35389332.19 24000045.77 19322452.71 21357910 29429893.52 16507288.24 19746331.67 8197595.077 8612258.762 4974084.206 19312269.58 320.9331_29.4 - - - - - 320.9331 29.4 4 320.9621_33.2 1317528.721 0 0 0 5967623.349 4122848.994 1331963.723 1809730.132 2550473.177 3614160.784 3635421.548 2169200.858 2421372.918 3970631.108 1486704.196 3918997.079 2112090.08 1729587.408 2375551.106 1978110.796 3503477.741 4977369.551 4037416.749 2300777.69 7596055.938 7982524.618 1864038.615 2772087.011 2796885.834 2133927.034 2476346.897 2571993.929 2770118.174 2847014.108 2820159.635 2398174.37 2623751.039 2668071.629 2247719.507 2598050.305 2325649.499 3514209.33 3487937.847 2788461.27 7212652.034 4035542.659 0 0 0 0 5069225.085 0 3009641.015 2501056.928 3862207.91 2409737.769 1126675.342 3757617.611 2013317.163 3003368.587 3021931.814 3452030.769 5729441.649 2448363.265 3585407.779 3242740.183 1917459.827 3894060.092 4680551.421 1935785.521 1681798.914 2547238.048 2317718.404 2210672.992 3078124.446 4363071.648 1523642.017 1816323.314 1528550.178 775014.5286 1994582.757 1603143.895 4202076.228 1147057.248 3265981.783 774474.6567 951769.2498 0 3023784.574 5326903.785 2528222.475 3356261.992 8039071.855 7199447.943 1378257.441 1936928.779 0 0 0 0 1084306.397 1446333.988 2993673.34 1376049.294 2612534.485 2720031.65 2240783.247 2303828.542 3392269.922 2704987.713 3393725.882 0 5660566.291 4346861.503 2108478.096 2373670.289 1724172.588 4190517.488 3932120.761 3100239.282 1112356.419 1263101.27 3473081.381 2264324.473 1544111.942 4494118.454 2419336.691 3703956.765 5380690.825 2736430.049 5889888.157 2238183.705 3190535.915 0 5217037.938 1535796.955 1776858.64 3593558.518 3729051.015 5198977.134 6956449.732 7126130.934 0 0 0 0 0 0 847330.2308 441411.4274 3225986.336 0 0 677697.9059 4367189.029 3689902.541 2512207.237 3043037.928 863528.3208 2169812.018 5453069.654 5125196.634 5180327.606 4319716.059 3190670.761 4053406.166 2102525.035 801749.3457 515713.5443 4308535.949 3708138.287 3108816.921 1443650.502 3460917.492 5691931.764 4574736.447 5171268.239 2290436.726 4409433.537 5652283.312 5287925.99 2878854.933 2765537.194 3778990.997 4334579.944 5025473.312 3603106.189 0 0 0 0 320.9621_33.2 - - - - - 320.9621 33.2 4 321.0163_26.6 0 0 0 0 0 0 0 4332679.122 2363869.369 0 0 2458437.309 2166532.924 0 2277690.795 2677762.875 1937298.122 3778691.895 0 2118956.861 4743205.654 0 2783252.163 1197825.807 0 0 3922107.943 1535264.248 3410106.518 1851038.201 2952087.35 4686772.193 2836612.965 1441428.434 0 3255783.499 2240538.158 2136973.207 0 1566996.885 3747039.471 2620467.133 3727855.129 3375608.452 0 0 0 0 0 0 0 0 0 0 0 0 0 2591477.215 0 1753383.521 2754264.966 0 0 0 0 2443200.092 3660179.294 2790157.182 2641252.878 1414643.847 0 0 0 0 0 2163138.608 2718187.934 1644989.647 0 2136970.677 6011370.055 0 3942310.599 2116655.641 3598601.969 1988435.377 0 0 0 0 1271884.776 1777816.632 0 0 0 0 0 0 0 0 0 0 1643649.195 1603050.604 4235611.184 0 4272787.526 0 0 2267144.691 1770750.54 0 1246748.321 0 2226711.453 0 654361.8293 1222046.2 6988987.962 1546913.048 0 0 2455251.546 2639492.547 1686476.924 3043466.28 0 3128328.896 2794603.941 1783626.456 0 2430011.17 4957689.941 2921487.191 2750913.522 4151662.004 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2957999.291 5529809.589 3033099.295 2546982.187 1872572.51 0 0 2636857.029 3059631.217 2553329.388 0 2529564.334 2377916.066 1973448.968 3207455.748 2207905.143 0 0 0 4208110.368 0 2746081.05 3702434.353 2216236.991 1809185.063 2593699.952 1435566.231 5545997.141 2809084.589 0 3238271.46 1527100.745 2561581.91 2352721.46 3114394.583 0 0 0 0 0 0 321.0163_26.6 C18691 Sulfotep M-H Unique NA 321.0163 26.6 3 321.0424_39.7 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 1835359.48 0 0 0 0 0 0 0 0 1852454.743 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 218519.733 0 0 0 0 0 218652.0662 978787.5644 0 182813.5973 0 0 0 0 212226.0961 191765.4061 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2600088.456 0 0 112705.9295 0 404187.0766 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95134.74596 86854.88731 0 0 92452.68182 0 2403345.573 0 0 0 0 94952.18998 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1194117.706 0 0 0 0 0 0 0 0 0 0 0 0 1368515.665 0 0 0 0 0 0 321.0424_39.7 C07125;C11566;C20575 Temazepam;3-(4-Chloro-benzyl)-5-(2-methoxy-phenyl)-124oxadiazole;Versicolorin B M+Na-2H;M+Na-2H;M-H2O-H Multiple InChIKey=SEQDDYPDSLOBDC-UHFFFAOYSA-N;NA;NA 321.0424 39.7 4;4;4 321.0454_43 0 0 0 0 0 0 880442.7704 0 4179080.946 2316318.025 0 0 0 0 0 1673902.72 0 673192.9893 0 0 743143.9557 3215984.74 1461753.701 0 0 0 2109273.12 724286.4472 0 0 3618476.699 0 1852728.247 0 1814735.104 2449125.84 3068412.263 2619949.997 2455454.164 0 5258137.761 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2440676.316 0 0 1172912.305 2257208.362 5178080.146 2297593.474 0 3131912.503 0 2962918.651 1327475.36 0 1384783.729 0 0 0 841386.6064 2396392.17 2138643.556 0 0 3716345.411 0 0 0 2943062.349 0 0 3866542.722 2313877.152 2745411.629 2668670.719 0 0 0 0 0 0 0 0 0 0 0 0 2577145.194 0 3191831.592 4491978.475 5195373.282 2086845.846 0 1837818.521 0 0 2952647.572 0 1676425.853 1734376.428 0 0 4210375.78 0 0 0 4227172.112 876679.9181 0 697630.8323 1703392.755 1405960.308 3220101.468 0 2286775.652 1314989.781 1689819.711 2078887.019 0 3404522.027 0 2009886.857 1060950.029 2962520.29 0 0 0 0 0 0 0 0 0 0 0 0 1698726.364 0 0 4424383.477 0 2452081.226 0 2914783.773 0 1648640.25 0 1982266.318 2626708.543 0 692363.3537 0 0 1626805.491 0 3590557.536 2015817.698 0 0 0 0 4237563.542 4200116.97 326227.5802 2741188.275 1287470.416 1448165.214 2532154.163 2755663.805 0 0 0 0 0 0 321.0454_43 - - - - - 321.0454 43 4 321.0838_46.7 0 215814.9778 337253.3829 465994.3877 0 0 0 0 0 0 75202.28873 0 0 0 52031.67305 108879.9876 0 0 0 0 0 0 46000.7623 0 0 0 0 36521.50439 0 68366.22145 0 70393.53017 0 0 0 0 0 0 0 0 0 0 0 0 0 0 864288.0958 936606.7771 0 0 397533.9639 836163.4616 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 601050.4272 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331383.8662 353534.181 0 0 312947.3651 319827.1098 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111267.302 0 0 0 0 0 0 0 260350.4872 263848.7467 319816.0846 0 498889.4936 734432.0489 0 0 0 0 0 0 0 0 0 0 0 0 73125.66247 0 0 0 0 59145.7434 0 0 0 0 0 0 0 0 0 127782.7738 0 0 0 0 0 0 0 0 0 0 0 611187.3699 536146.8932 58423.29775 148172.2769 321.0838_46.7 C18785 Dinitramine M-H Unique NA 321.0838 46.7 3 321.111_184.7 2754158.08 1469207.419 0 0 356754.3818 355120.5186 349195.657 351825.5417 310986.1193 326845.3314 357654.7964 394798.5702 354980.3412 348476.7571 333489.7856 290676.5639 327037.0072 333611.2573 355945.1865 354363.0526 183525.3867 334374.0347 240710.6007 323191.482 349494.2556 328347.3309 347260.193 363712.6764 331693.8061 326087.4036 388794.9599 374312.5807 245173.1836 374216.9738 363190.7638 348131.9716 361315.3429 239392.4252 335260.3622 314617.1062 217400.5103 257725.8721 307908.2211 280795.3285 307831.7817 297761.6416 0 0 0 0 363440.4796 351116.2101 381595.2358 392551.7416 357951.4916 356401.107 313586.6981 328724.2917 356889.8646 339023.3113 469481.6843 321448.7495 260730.9094 1588906.856 2527501.815 474788.8089 389812.9309 242529.677 338033.6718 344949.0237 267028.1786 352172.0276 324980.4337 316882.9704 349595.1257 337423.672 275431.7785 338355.974 330645.4754 325734.4086 456591.1128 312486.1726 357200.5478 352297.0586 319212.0835 265762.7132 299520.0773 335140.2773 368433.1322 358929.2594 308041.1305 330583.3388 298012.3801 286315.0339 0 0 349445.3411 0 0 0 706202.8278 663215.4393 697078.9261 724747.4281 999248.1271 1208592.791 1033854.257 452286.557 630293.1112 490562.9453 373544.2523 435675.0419 437132.9916 335120.7672 361619.0042 280187.3029 480336.4691 445717.9726 260120.9675 469494.2695 359014.2208 379438.5349 339033.8003 247305.3287 417546.9986 240338.4116 318233.283 267206.343 311761.0275 362100.6483 297253.1256 248403.998 269759.0568 310704.0139 274522.1266 341648.9977 339514.1427 281957.6704 483551.769 274910.0454 272523.9544 207789.6831 156942.3833 1113044.361 0 0 651712.5407 0 575167.3023 479957.6516 506958.3204 413850.5952 212893.8027 475235.1067 457370.8835 393591.5202 482093.8709 353382.0145 280397.618 357494.4153 399149.9771 326268.462 441248.5007 777885.2254 436896.0432 361262.4489 420605.0491 388783.2406 432542.1568 574475.7103 322336.1038 328257.5036 483024.0908 519012.5986 441431.4011 425307.5894 546153.3005 303285.886 425230.4283 735027.951 495118.3785 520501.522 375825.8918 586825.7727 343242.4747 278321.4129 306440.9175 0 891553.5255 0 185278.703 321.111_184.7 C04079;C09318;C10514;C11324;C11325;C19022 N-((R)-Pantothenoyl)-L-cysteine;D-Pantothenoyl-L-cysteine;N-Pantothenoylcysteine;Abyssinone I;(-)-Phaseollin;Phaseolin;6-(33-Dimethylallyl)chrysin;6-(33-DMA)chrysin;8-(33-Dimethylallyl)chrysin;8-(33-DMA)chrysin;Binapacryl M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=QSYCTARXWYLMOF-CBAPKCEASA-N;NA;InChIKey=LWTDZKXXJRRKDG-UHFFFAOYNA-N;NA;NA;NA 321.111 184.7 3;3;3;3;3;3 321.1114_48.1 552319.9056 0 0 0 5760886.72 5718607.377 755055.0071 520064.3311 1621180.658 929652.279 1348805.161 738464.655 1338200.317 0 441128.1611 530896.5833 559093.9551 314606.9266 419142.4151 385874.6212 559437.4353 441722.7233 2871415.889 2680617.083 2721115.035 2630126.354 126540.3238 1722652.516 699226.4176 1792633.523 25352.1174 2175726.722 420209.155 9654327.805 474026.7926 2002297.34 2872015.042 1632009.898 709100.8279 2000291.553 183455.4528 2489290.001 1001123.996 923914.4092 2607994.407 4968812.761 0 0 0 0 132217.593 124431.8478 1492195.349 1508701.974 11243918.88 725296.4043 830438.4032 520960.2378 4703200.305 1845764.225 815112.9504 369046.4231 737400.3019 494895.6273 457108.6697 371815.6278 624108.3068 283633.566 875669.6006 2224007.342 301110.8868 4763805.97 1908615.624 1970387.085 1322468.795 320403.6962 663326.9599 801879.1378 670714.4958 452358.9904 1118174.275 1772786.519 958981.8475 950843.3843 919441.8718 1647552.088 460609.2597 6487391.129 655470.0945 1428264.331 1267692.427 1618658.045 4216496.884 3863802.595 0 0 127529.9035 0 0 0 1882623.482 1756908.72 567824.8718 1690626.339 753850.6289 699386.9351 699445.8827 881276.6382 1019953.669 5989827.697 890578.8545 6841396.803 889301.1666 11873772.32 728167.4812 758831.9906 999904.4327 782936.5233 1211058.052 741916.1103 1291564.178 1550946.021 673141.4279 1001619.806 1484579.64 759010.3069 955476.8521 654614.2166 992497.0851 1291643.463 816178.5138 954182.6589 1197706.434 612802.433 2204809.505 696952.4018 911775.2103 642849.4669 1298079.06 1378237.986 3207212.983 1786560.805 544101.7297 0 0 0 0 0 1677108.762 1653443.754 852494.2041 525270.8371 0 1528087.795 2021327.476 258744.8517 906038.4619 375407.8157 619098.1607 499675.3143 5092296.065 2006416.231 2934893.987 276802.2827 596982.0397 3905467.798 1903253.185 1511474.411 1092549.891 3518271.577 4840313.385 1659810.916 0 1525388.679 2865566.38 5757647.44 4711997.88 104656.8663 342895.2247 989624.9053 302699.9703 2344974.281 330097.1294 1089932.911 4525723.508 4377650.103 4275243.972 0 0 0 0 321.1114_48.1 C04079;C09318;C10514;C11324;C11325;C19022 N-((R)-Pantothenoyl)-L-cysteine;D-Pantothenoyl-L-cysteine;N-Pantothenoylcysteine;Abyssinone I;(-)-Phaseollin;Phaseolin;6-(33-Dimethylallyl)chrysin;6-(33-DMA)chrysin;8-(33-Dimethylallyl)chrysin;8-(33-DMA)chrysin;Binapacryl M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=QSYCTARXWYLMOF-CBAPKCEASA-N;NA;InChIKey=LWTDZKXXJRRKDG-UHFFFAOYNA-N;NA;NA;NA 321.1114 48.1 3;3;3;3;3;3 321.137_190.7 0 433894.4942 0 535955.4111 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 546148.6885 495328.4634 671298.6902 636319.0673 541632.9016 422412.9514 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332280.8601 524749.2523 516603.381 1086808.324 657053.2099 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253213.805 642238.571 742034.5136 942584.2135 333645.1554 589176.053 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 506082.6809 326603.0672 1123850.397 0 321.137_190.7 C09559;C09568 Tetraneurin A;epi-Tulipinolide diepoxide M-H;M-H Multiple NA;NA 321.137 190.7 3;3 321.1723_183.6 2659166.459 1008474.455 953705.9079 1268137.673 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 1428230.759 2065303.135 1476800.727 883254.0347 1746346.861 2427545.665 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218963.3637 0 0 0 0 0 0 0 0 0 0 1178924.017 0 0 156404.0133 0 0 0 0 0 0 0 0 0 0 0 0 0 2510708.81 2424526.7 1043511.956 1170294.872 1971291.395 2624094.928 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140660.5295 0 0 0 0 0 231847.3214 0 0 0 0 0 0 0 0 0 0 0 0 252231.3682 0 0 0 0 2183989.712 1999178.222 1593096.185 1312838.611 1700074.089 1849366.613 0 0 0 0 236250.5315 918158.2923 0 0 0 0 0 0 0 0 0 0 0 1074737.961 0 0 0 0 0 0 0 0 0 0 0 214177.4789 0 0 0 0 0 0 0 0 0 2299580.271 2295511.917 1720634.92 2881965.159 321.1723_183.6 C14752;C14753 alpha-Zearalanol;Zeranol;beta-Zearalanol;Taleranol M-H;M-H Multiple InChIKey=DWTTZBARDOXEAM-UHFFFAOYNA-N;NA 321.1723 183.6 3;3 321.1903_223.9 0 0 0 0 263068.9822 289629.6336 398526.8608 213917.5817 311244.0808 223291.3631 172470.1977 165754.2458 193636.5939 168596.5354 196533.4196 121173.1786 133143.3028 235906.8305 160359.9906 233714.1612 262032.7976 228769.561 223518.0619 252082.1105 194570.1225 203439.1783 187254.8089 277438.1572 213758.2509 189275.8501 131127.0737 178001.8622 156053.7828 121880.0083 164336.8436 78352.23506 172658.4004 114327.3026 161642.122 59162.50259 189055.5673 0 79087.40215 73774.95107 42520.45827 73400.68419 0 0 0 0 0 0 139940.9411 143095.4409 150259.4582 137527.9258 151422.5108 137134.961 151106.9948 151366.1844 150964.6386 142001.6962 143846.3866 135475.0916 148846.2369 166260.5634 196320.8325 126106.2029 140076.6966 109738.0957 160812.522 148968.7909 164665.8215 157551.31 138313.1954 139093.8445 142456.048 149761.7614 140593.3155 150773.8768 144190.7259 113290.621 141034.2458 140491.4439 146732.4558 145883.819 152225.8225 131139.057 147106.2785 137640.1386 146431.9015 140210.4718 150648.2425 143143.4064 0 661000.9701 0 0 0 0 218078.0129 203731.5249 185887.0398 204669.5242 157464.0636 199491.5285 115173.5989 141812.5767 165065.0573 133010.584 132228.5847 139449.5787 141822.5767 145331.5737 160602.561 127872.5883 157563.0635 157065.0639 126612.0894 140824.5775 185966.0398 201717.5266 119231.0956 150476.5694 132802.5842 115745.0985 128427.5879 114839.5992 111711.1018 107416.1054 94748.11602 134882.5825 133588.5836 189096.5372 140621.5777 143689.5751 126214.0897 159631.0618 133912.0833 143152.5756 158517.0627 129777.0867 282245.2093 0 0 0 0 0 150231.5839 184564.745 202979.8273 190773.698 166981.5752 173204.1401 143264.7929 122306.4901 134239.747 131690.5119 157090.4288 140356.5819 129242.2585 112484.6698 71672.53228 123686.363 138773.1627 150328.4504 138942.2043 159852.7069 303029.6308 110095.9291 192890.8326 97820.15731 123153.7555 110967.4111 113077.898 102302.2908 103371.621 146684.2438 145324.9472 117876.9052 135691.4784 163904.9557 88091.8796 93102.18874 142063.1418 108226.9754 110787.6066 0 0 0 0 321.1903_223.9 C15164 12alpha-Fluoro-11beta17beta-dihydroxyandrost-4-en-3-one M-H Unique NA 321.1903 223.9 3 321.2062_207.2 16082319.34 8196582.682 9596121.644 9561641.567 2221004.388 2249110.777 2936867.073 1751050.321 2958653.346 1811496.675 2001549.508 1912802.336 4189117.78 1832620.225 1908685.37 1818664.245 2249736.785 2431528.901 1979359.367 2209902.968 1879270.161 1874827.607 2334281.092 4150382.882 2716165.719 2797847.155 2107748.698 2019833.74 2220013.306 1998520.379 1992170.244 4416421.888 2766671.688 1956972.949 3450421.396 2013859.071 3738310.176 2631230.013 2133733.218 2125810.097 2119804.486 2295384.785 1909290.596 3003046.56 3557559.713 3555118.26 6427262.218 6208386.47 5608878.803 5219818.203 9997527.873 9552210.46 1504809.716 1802374.744 3212481.642 2269999.848 1886714.161 1254623.56 1585773.216 2342839.353 1848029.84 2849420.183 4362231.249 6503891.691 1464479.811 1873923.813 12235202.19 9214346.3 2224344.751 1694974.964 2270209.707 1116630.664 3981203.573 4032651.001 1876818.465 1936718.299 1650486.708 2948718.164 1293132.83 2215393.424 1804861.279 4074529.126 2478720.03 2236391.005 1310386.735 1562354.68 1554665.035 3263593.093 1950662.876 2789064.813 1545118.432 3552692.599 3924414.305 3660872.29 7615401.919 6973643.643 4179750.601 5422286.746 7348497.405 7213575.626 1363161.885 1297393.599 1555671.661 1513917.288 1783088.404 1903222.467 2276250.06 1965140.088 1712857.505 3016051.789 1639197.904 1963420.737 1989982.93 2110454.463 2175257.334 4851723.314 2169237.857 1914552.983 2346010.499 2560601.857 3102415.786 3192975.919 2501849.961 2320586.708 2870545.43 1954921.975 2526612.309 5578718.156 3460424.684 2148408.666 2418394.211 3195357.712 2578621.791 2014745.778 3549983.903 3979946.55 3107375.855 4728016.561 2528095.681 2889240.306 2767245.904 2714085.023 15463517.91 11441979.28 5935290.178 3692522.2 4717438.597 4932444.438 1863277.786 1972449.596 1811245.305 1825198.5 3720800.78 2475465.181 2251446.472 1928445.436 2012035.229 2567990.552 3990031.116 2481648.799 2133178.531 2109132.715 3479946.549 6956730.045 2202431.66 3489023.44 2497515.693 2952705.024 3056785.244 1043321.382 1572980.823 1268306.064 1484688.217 5400154.922 1784742.098 1300685.714 1317231.31 7364549.239 1739281.681 1069364.159 1284203.477 1263300.389 1372352.116 5577390.973 5342008.154 1866898.856 1840392.663 11488309.74 10115051.12 6565969.289 11906096.82 321.2062_207.2 C10399;C15494;C17495 Rapanone;Decylubiquinone;6-Decylubiquinone;23-Dimethoxy-5-methyl-6-decyl-14-benzoquinone;8-Gingerol;(8)-Gingerol M-H;M-H;M-H Multiple NA;NA;InChIKey=BCIWKKMTBRYQJU-UHFFFAOYNA-N 321.2062 207.2 3;3;3 321.2184_163.7 3907380.443 0 0 0 0 0 0 3325543.6 3214102.325 1670497.289 5641019.427 7851394.093 0 0 0 0 0 0 0 3523785.733 15695976.8 969531.3456 0 12547907.34 0 0 4218253.867 4521796.844 5069772.979 0 7166707.043 0 0 6886986.154 0 0 4496710.714 760167.2618 583209.8019 2496249.728 3260282.464 4003149.963 0 1866140.422 0 0 0 0 0 0 0 0 530949.7956 621351.8399 0 0 0 2106181.432 3633340.332 1156810.102 11310972.52 8318751.571 5870865.617 11350620.79 281584.0427 3858309.507 0 0 2251538.806 1867656.443 6126090.901 3369598.276 440046.4218 264572.3595 6641298.756 2954710.725 5345365.449 5312434.126 2052374.497 38219.18423 13938702.17 1086074.553 2224616.15 691669.6148 0 5823922.815 2070009.441 5254259.017 8619326.284 6963097.875 1697878.203 67286.09264 0 0 0 0 0 0 0 0 692467.2252 773248.5143 3857072.305 1860473.758 14886945.63 11771139.3 14745435.81 3269758.198 3170328.76 6219774.433 5800007.368 2092123.133 4452820.221 713294.9299 1400794.079 508972.3069 0 4489523.638 545091.3335 910195.4604 797046.7541 684374.8992 1081458.265 616629.4383 1058001.981 0 470587.4102 781215.3779 581328.7475 615030.0283 983205.1546 0 0 3473194.095 2606676.583 1063913.808 8162341.599 5976066.516 695717.4565 5883495.061 684274.9066 668649.1756 0 0 0 0 0 0 1456507.468 1373167.432 1125813.142 1292566.402 1782130.964 2318738.078 2642915.711 0 0 0 0 0 2931349.416 0 1248567.391 1276119.001 1513174.605 0 0 1339285.837 1355710.352 1147374.084 0 5679578.885 5810010.869 3094793.12 3176743.034 0 3030902.106 22526559.94 3305624.13 5628517.781 2409583.641 4843660.898 3338137.922 2325862.709 4658642.542 1166471.101 1171722.976 0 0 0 4388562.076 321.2184_163.7 C12811;C15420;C15431 Allylestrenol;5alpha-Pregn-2-en-20-one;17-Ethynyl-5alpha-androstan-17beta-ol;5alpha17alpha-Pregn-20-yn-17beta-ol M+Na-2H;M+Na-2H;M+Na-2H Multiple InChIKey=ATXHVCQZZJYMCF-XUDSTZEESA-N;NA;NA 321.2184 163.7 4;4;4 321.2331_184 0 15088596.26 10119549.92 10127409.69 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 9951644.132 9881288.599 15906925.79 11293718.83 12328579.05 12103848.34 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 11063747.36 10927728.72 10622490.99 11721678.43 10984679.26 11015357.86 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 10437824.66 10437763.01 11674437.77 12809310.36 10766506.77 10788644.38 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 10696032.79 11304206.08 14294733.07 0 321.2331_184 C14998;C15197 17beta-(1H-Imidazol-4-yl)androst-5-en-3beta-ol;17beta-Pyrazol-3-ylandrost-5-en-3beta-ol M-H2O-H;M-H2O-H Multiple NA;NA 321.2331 184 4;4 321.2417_192.7 3431240.029 104269134.5 54171980.15 52856300.01 1086579.247 0 993368.4889 0 990976.3359 984606.2085 0 902102.2949 0 0 1544106.695 1074406.699 1118209.511 1010934.521 951489.5717 1121399.004 1119376.196 1199967.353 945431.2133 0 1034272.91 1006003.255 979482.8888 0 974350.0403 1008877.489 1130314.82 1072116.008 1168845.206 1058129.751 1106742.504 1253927.153 1099596.779 965019.9188 1043962.176 1069670.44 986923.7409 0 1111023.658 1015015.971 1111342.54 1015185.88 54697670.27 53813851.86 106869086.5 75709352.67 65434232.08 65835785.64 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 63146675.05 62875256.61 76347566.96 89688016.48 62652048.86 62276830.57 0 278554.8405 0 178323.2666 206935.4742 0 280217.5504 584328.6904 501824.8017 0 242770.112 508949.9948 491242.7466 408658.1856 617402.6143 248373.933 0 0 694596.9746 0 269543.6365 269976.6854 0 420034.2713 389002.5399 1665459.12 0 321835.2092 169115.6524 297471.0976 0 271421.0423 359765.6059 621653.0767 0 0 0 1006087.802 242545.3052 0 0 157410.854 57734617.54 58772378.76 90049875.44 83905977.95 52261186.21 52746187.48 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 53679144.48 55604101.27 89959464.24 3498066.932 321.2417_192.7 C14970;C15285 2alpha-(Hydroxymethyl)-5alpha-androstane-3beta17beta-diol;17alpha-Methyl-5alpha-androstane-3beta11beta17beta-triol;U6952 M-H;M-H Multiple NA;NA 321.2417 192.7 2;2 321.3468_190.8 0 820517.5993 345806.0391 339758.7934 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325467.8835 318897.3184 822458.588 425304.0374 346284.6939 352745.1545 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361575.8741 342290.4739 410683.5087 502083.7767 387203.7253 384748.8501 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372389.12 360838.5931 493261.4948 658209.6838 245653.7316 216812.5745 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221577.4206 237738.4047 663831.0784 0 321.3468_190.8 - - - - - 321.3468 190.8 4 321.8025_32.1 6077247.62 0 0 0 3156890.351 3967679.203 1633489.072 1680546.95 4020423.059 1840233.391 2701819.494 1735119.741 1888219.238 1983710.599 1994906.917 1688241.957 2400726.311 717298.2208 1819222.304 2018272.855 2345020.437 2445250.731 1307733.618 1923520.698 5028741.941 2577712.954 1464112.219 1426165.577 3189945.958 3248918.302 751203.0208 2440677.029 2553783.943 1542907.573 1302388.508 3921691.982 1753317.443 3210889.664 1763924.924 2602167.633 1314625.261 3211956.11 3299754.446 3496113.986 3534349.225 927624.4846 0 0 0 3816458.429 3984703.607 0 1780037.36 1764193.067 3191648.11 1799132.551 2883457.521 2146607.711 2354195.183 2373762.378 1626922.341 2334554.941 6768899.779 2949121.153 2744798.37 1032997.08 1380562.145 2204638.579 1863171.756 3030194.876 1903650.639 3808730.141 1357139.235 2039615.693 1582921.823 2947863.499 3199219.575 2762212.943 2272996.308 2129801.532 1642227.202 1440568.378 2907457.154 2114457.848 1604497.586 1742275.561 1789530.553 2326915.026 1295102.98 1366478.669 2360425.729 1305512.594 5066739.054 4032222.184 4510260.412 0 3936767.94 891428.0654 5443389.587 2423595.822 1201387.839 929208.0414 3651105.801 1109770.329 3091660.07 2839807.927 2006188.151 1044041.388 1092073.828 3293594.006 1925973.692 1190523.038 3512361.125 3222409.608 1427064.9 1868115.154 1704025.83 1220821.936 1893364.55 2493478.44 972852.0763 1753968.606 1913682.754 2830466.029 2381029.422 3472765.687 1105586.791 2900804.118 6497384.43 2734783.669 3201754.242 1078536.675 2358945.272 2050462.665 2868719.242 2363140.528 1333247.14 2001142.051 3027803.667 2337674.168 2954875.246 2809133.691 0 6343852.226 330270.0629 2565588.808 4245332.42 1909200.869 1179724.342 794196.1754 2039591.078 987579.9415 1156899.773 1684706.422 3220714.685 3151901.336 3410251.683 5670632.215 1298666.18 2174076.744 3889664.628 4562863.357 868104.1484 2723339.924 5956122.376 2565308.277 2124076.274 597488.4936 1781407.286 3589339.15 2585184.17 2148728.377 1296192.021 1702223.111 1080089.171 1895054.633 2478510.905 2347072.543 4401204.893 2589830.401 839088.7946 3478509.849 1495102.148 3032347.817 1522025.277 3768690.493 1939331.162 2888328.346 2532962.64 3632240.784 5947404.201 321.8025_32.1 - - - - - 321.8025 32.1 4 321.9643_39.4 0 11579941.53 7732633.247 7888062.983 0 0 0 0 0 2986644.528 3173511.122 1896297.108 0 2961797.338 0 4671215.649 0 0 0 0 4581903 3416169.999 0 0 0 0 0 5375722.866 0 2968960.906 0 0 0 0 4262944.044 0 0 0 0 2606873.74 0 4758356.834 2704619.4 4276228.594 8953836.23 8694915.174 13631541.18 9367855.99 13751858.6 8001974.516 6868702.446 6720026.881 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 0 0 0 10244945.84 8383627.898 9896483.595 7729054.574 7222536.734 8256055.974 0 0 0 0 0 0 0 0 0 0 0 0 1204559.936 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 12108350.07 9652912.218 8375920.035 8979711.402 8888036.132 8056158.67 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 2929274.133 0 0 0 0 0 2031522.35 0 0 0 13499479.81 11232473.15 9693622.037 1939003.285 321.9643_39.4 C11066 Bifenox;MC-4379 M-H2O-H Unique NA 321.9643 39.4 4 321.9842_39.2 804735.7249 0 0 0 0 0 207062.301 2138363.251 1067365.045 915936.282 371505.5964 0 0 530188.1451 1213301.066 983161.6622 410774.6762 191699.8108 2281469.954 280731.7642 771004.6038 836869.0009 314273.3359 347745.436 0 321472.772 299592.6848 1073950.766 313911.6048 357559.4869 309990.6558 301666.9488 283842.1123 0 324494.3342 881583.8099 566140.259 812381.7851 272595.2111 301711.5663 317414.2274 431811.0736 370035.6148 285374.6781 0 0 0 0 0 0 0 4410510.539 423083.2991 452290.3371 0 193638.9681 0 310050.0814 311194.3393 650111.2927 238185.9473 1841934.123 786965.1512 675426.7632 796118.1918 763238.4165 222748.8618 359872.3384 610941.678 320094.9751 333414.6552 288180.8485 431978.3107 451079.2712 280632.564 835042.0484 969024.866 244263.0919 257370.077 1048229.873 984926.8808 319753.777 303261.3973 343452.5613 278077.8387 0 0 225720.1148 484916.5146 510188.6961 485069.2186 339384.7705 0 406783.8446 1196216.471 676916.6503 0 0 0 2552846.278 293278.4146 293947.3355 394520.1017 146542.9876 571735.0745 181784.0677 1716285.798 253820.4398 707619.3417 784815.1647 0 0 1460493.361 0 582476.9658 1218070.054 418092.0566 357740.2868 807201.8822 230567.0039 258553.651 251618.9751 639670.166 269648.5753 218536.4881 0 659426.3931 235630.1872 0 544241.6831 923270.6449 618415.4447 291649.1387 775639.7121 367858.9147 1891353.322 243360.6963 890437.4943 322069.8715 434555.9919 0 0 0 1028611.601 0 0 0 0 260192.9944 333900.3434 287178.2588 226304.6119 391613.2548 514826.5884 260447.1988 294582.547 251329.0536 951047.2737 268469.1142 0 470532.4325 2122817.926 273569.5953 127172.5663 0 582787.0874 256776.9899 283290.6775 253871.0974 323434.9576 294380.7164 1735371.483 712253.125 172160.7812 374523.226 421821.4221 307715.1628 818900.1675 794545.7269 1420556.598 0 1213262.716 271218.3112 871265.845 535175.2875 0 0 0 0 0 0 321.9842_39.2 - - - - - 321.9842 39.2 4 322.2061_229.9 2458844.011 1132548.326 1289752.278 804478.091 0 106647.598 221518.5429 0 278950.0796 828590.1966 111238.8914 116614.1794 232178.9347 104624.1904 156574.0624 110952.3713 139899.4473 172939.2178 124016.9231 146737.4721 0 120765.2349 126021.8891 509457.5223 198387.7799 186065.6165 125360.9138 109633.5692 103046.7556 0 112122.5158 234481.2159 177106.8033 134945.2809 215916.5577 0 352050.4874 140890.1232 132607.3534 143188.806 157532.3529 169583.964 124028.168 338090.3916 333276.2243 317422.2621 417592.7469 834189.8204 592305.2358 734025.1133 956089.6202 1118839.19 335376.2174 0 233100.7879 129763.6411 254171.4073 141321.9239 98203.3302 124544.4166 168134.1903 318866.7952 549609.3878 430401.474 156506.5428 114984.5869 2165534.928 1174893.986 113895.3738 91448.70876 102732.0323 54251.11038 419947.4022 525797.3007 50494.79347 110569.9303 94991.93233 198404.0679 66118.72215 163697.3495 114444.6672 344782.9448 130335.4312 214787.2588 120668.7424 66041.23367 62687.35697 401462.0237 117703.558 103931.8541 121283.6511 300307.0527 413993.9118 446483.4597 487652.343 1029536.833 257909.9144 189432.3017 905166.9423 868872.151 0 0 115188.5268 49424.86686 174758.7656 152829.5192 169024.2513 152191.9777 67088.9965 216758.6722 84449.6149 277471.558 96757.77929 144522.4393 223732.7107 317767.4338 87425.92891 77975.08197 125874.978 326511.5811 276923.8938 288315.0847 212047.5283 241480.2779 347678.9696 162992.3856 131992.2413 622320.7945 699978.7907 126045.7731 179147.3589 479205.7294 206736.6417 53456.19038 332765.4804 363187.7215 239416.1775 357712.7597 159517.126 196571.8154 258182.9153 175459.3054 2145099.358 1907521.742 482716.828 0 703505.5634 1195448.264 0 0 0 0 331909.9127 77804.03316 63165.73199 0 58731.49563 86373.81302 328768.9341 69887.49689 97649.46781 96616.3904 172577.8608 658191.5661 83394.23433 241602.9543 65875.72275 153271.308 198826.0822 0 62904.96373 160717.4618 125199.7666 160235.6138 58565.09785 0 36998.94548 766209.893 467795.1646 0 0 67147.51924 0 489456.5694 424769.8719 80151.53546 73310.999 1294728.65 1172082.311 775603.7241 1552514.096 322.2061_229.9 - - - - - 322.2061 229.9 4 322.2122_183.1 301867.2998 296438.0671 269094.1646 282979.6462 260003.3324 222389.0312 245343.5458 130223.9005 172240.9781 126008.2206 187629.9264 143616.9234 578206.1488 127339.8674 110946.0906 133694.2839 159173.057 188219.7096 167661.7473 156355.28 135092.8735 114291.5141 224242.4886 172224.8432 202453.8087 188292.1451 157307.5843 130979.4959 176173.4385 146698.0087 110908.328 548288.8965 259034.2066 114097.2083 323181.8874 150832.3274 265339.5318 236605.6222 78228.22614 106017.7273 56765.67783 78577.70188 72195.13501 66540.01324 210840.54 212713.9085 149844.8352 148761.2201 0 415987.5176 301581.3763 305758.7178 226642.1489 288375.7103 251823.9722 237049.7187 123940.1375 87227.89278 94219.65905 135737.0277 67286.85424 106142.6616 212186.4767 481527.3792 88195.79642 128080.6528 319219.0404 465883.541 186260.4862 117425.3747 153790.2025 98193.06679 176777.7404 189827.4161 150837.5058 143092.887 97170.27127 223313.547 108197.9803 175709.7806 118449.5599 282482.8239 140580.715 100328.9862 103902.1697 91637.65622 112182.158 114869.7756 143063.704 254202.0413 97924.8609 227570.0996 171591.1526 160469.9884 262039.073 301464.9916 0 310401.7407 576314.9543 310915.9884 189550.4466 193058.1569 182134.0673 116039.3231 137525.5957 151065.7754 114662.0673 154470.2496 103073.3222 166002.5434 112568.7313 165654.5563 126402.7668 140577.0563 149935.5905 309786.9634 120075.5872 113193.5615 186737.5505 110475.3953 170584.7607 166536.897 235763.9122 122897.3763 125716.0721 128004.6676 155414.068 172466.9845 129410.149 113006.8084 266085.1917 132672.7217 158567.6048 136391.5443 149433.7157 163824.5306 208368.8178 275269.3456 158709.5062 152678.1158 143252.6908 141832.5166 358504.0032 344175.826 269484.2527 0 209683.2886 178114.5079 200993.9274 190933.5743 175668.0808 155032.6602 188624.6088 186349.939 144422.4604 126452.3461 123944.2982 160052.3807 125935.401 163785.0363 101646.2328 111827.0391 271316.8578 232766.5305 138770.0817 173238.6621 160037.6029 185728.4339 175182.922 432540.9797 312959.9329 270000.0978 82704.40673 457945.4555 131935.4769 93113.0146 209948.7318 224228.8511 209044.2174 134993.6503 117827.3938 83101.03798 116216.6109 234139.1953 244722.9065 100609.8332 171365.2242 168263.5538 282474.1159 226768.6853 203837.1252 322.2122_183.1 C07171;C08454 Trihexyphenidyl;(EEE)-N-(2-Methylpropyl)hexadeca-268-trien-10-ynamide;(2E6E8E)-N-Isobutyl-268-hexadecatriene-10-yneamide M+Na-2H;M+Na-2H Multiple InChIKey=HWHLPVGTWGOCJO-UHFFFAOYSA-N;NA 322.2122 183.1 4;4 322.2219_164.7 559493.907 0 0 0 0 0 0 525855.3296 546211.0213 277894.994 929821.4531 1289323.022 0 0 0 0 0 0 0 586637.8291 2617345.008 144445.1609 0 2649473.503 0 0 680125.4234 747450.6797 844863.3694 0 1200818.45 2697.325941 0 1139967.677 0 0 763904.2405 119338.5769 139779.9206 959182.3963 530972.105 716986.1913 0 299397.0569 0 0 0 0 0 0 0 0 125661.5093 21873.62157 0 0 0 438935.6741 713446.1659 231125.6467 2108010.376 1532486.667 1176634.7 2061396.354 92469.64825 740649.532 0 0 450580.5867 409257.5922 1194232.678 672409.7731 57666.57807 46178.18596 1215624.693 619837.3976 1051128.537 1021216.732 437113.4795 58680.25972 2624588.787 280141.9403 444389.5669 165515.009 27715.11413 1116077.664 431971.0413 1028055.514 1611224.403 1365270.439 399526.3541 58871.15126 0 0 0 0 0 0 0 0 0 0 396874.7591 94716.35344 2187785.607 1744229.147 2221370.605 364320.5033 331839.5792 839966.6335 712662.3812 146649.3028 510075.1885 0 35191.0701 0 0 524580.2859 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 370018.056 261334.5848 0 1131806.224 780868.5869 0 765178.7957 0 0 0 0 0 0 0 0 0 0 0 0 291569.0427 395277.9988 444174.2643 0 0 0 0 0 489370.0958 0 0 592869.4835 261019.2798 0 0 0 0 0 0 946060.085 946184.0581 504490.0648 526076.4683 0 504644.6538 3640586.13 554394.9319 938073.8488 399620.7209 797713.9308 565214.0062 386780.778 774033.9998 0 0 0 0 0 718732.1006 322.2219_164.7 - - - - - 322.2219 164.7 4 322.2357_184.6 0 921135.4773 587284.8602 621119.9667 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104158.344 0 0 0 0 0 525370.6173 0 0 0 0 534812.9617 565262.8447 1076957.284 716214.9278 826762.3011 677953.272 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 599675.3182 610187.5777 731471.5945 574103.7576 535915.3921 541928.3424 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339756.7622 437530.6934 562871.0992 628897.7605 553020.8936 491666.5447 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 464223.6697 536152.0573 646877.2189 0 322.2357_184.6 C14970;C15285 2alpha-(Hydroxymethyl)-5alpha-androstane-3beta17beta-diol;17alpha-Methyl-5alpha-androstane-3beta11beta17beta-triol;U6952 M_[-0];M_[-0] Multiple NA;NA 322.2357 184.6 2;2 322.2451_190.3 2402838.338 21301324.86 11988870.45 11726711.24 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 11664520.65 11968248.07 21886844.35 16477536.94 13759289.63 13745975.95 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 13434387.25 13257480.25 16488749.98 17681411.28 10657202.89 10483265.48 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 9437393.159 9596452.632 17666307.61 19041007.97 11554852.77 11490244.18 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 11817189.27 12225621.34 20247707.53 238144.7548 322.2451_190.3 C14970;C15285 2alpha-(Hydroxymethyl)-5alpha-androstane-3beta17beta-diol;17alpha-Methyl-5alpha-androstane-3beta11beta17beta-triol;U6952 M_[-0];M_[-0] Multiple NA;NA 322.2451 190.3 2;2 322.7377_30.5 2548474.818 0 1672425.551 785331.365 0 1063117.24 1444155.333 1058888.013 799963.3826 0 1665694.668 0 858347.3794 821557.6476 2047256.506 0 1197063.282 1080488.555 1189726.473 0 2526688.455 0 889930.0229 0 1286438.593 817577.594 1266691.595 1901269.436 0 795949.0258 2790573.774 1179521.327 0 2299236.114 0 0 1986600.466 0 1675575.612 0 0 1507095.24 0 0 0 0 270225.0513 929274.5445 1083359.226 961421.7561 2206366.606 1983246.33 1200776.677 1220486.933 1303552.852 949797.4294 847784.9134 758190.2632 945049.8112 608337.3244 3758265.848 657625.6345 725415.7364 2390738.496 1120247.587 704391.1106 916878.4164 1654955.268 674692.7771 2549868.051 1599680.238 1114344.836 938207.5222 901408.9427 1180612.538 1341563.299 1668063.793 1125027.734 862045.9231 2364166.094 1947900.933 1792020.048 1241256.249 1171742.526 1907769.717 1310760.895 856307.7049 0 1683994.336 1391980.644 499948.1279 1884821.004 508120.2947 1109459.351 1242342.165 1287443.403 1414357.841 722678.0397 1033198.206 1920952.922 1306943.12 1416548.287 1462454.429 991337.0102 1597560.23 1045515.724 2015806.83 836246.7854 1483425.711 1932041.379 689594.5587 675231.9313 38798.89611 0 1657907.042 980367.9134 1745896.003 0 0 0 1898360.94 1333274.841 1150855.589 681842.6437 1437748.158 1598424.086 0 2040222.458 0 2418863.356 1961696.503 2226498.275 1054804.281 991771.7088 2273245.953 1112332.676 1621324.917 1319971.415 0 1823069.58 0 0 790685.7431 485802.0952 916687.5671 886193.7857 643466.2874 1997793.766 712059.073 624893.9696 0 1614108.381 0 858585.6501 0 275558.7385 0 0 0 0 0 0 0 0 0 0 0 2086342.172 2159374.126 0 2644112.31 0 2349090.094 0 0 1042137.394 0 1012853.981 1491383.774 1096956.16 0 2709491.387 0 0 0 2539360.687 304198.6493 837669.9352 773803.7667 742284.2976 1672004.372 322.7377_30.5 - - - - - 322.7377 30.5 4 322.8241_29.8 0 0 0 0 1354417.795 1024438.887 1652413.102 3061144.981 1137989.586 2580138.987 1124343.107 1008408.839 1849153.622 1470943.004 1032915.936 2224869.735 1553992.328 1796584.187 1397935.851 1292079.412 2855753.545 1290296.991 2814426.752 1808142.718 977874.3968 1826270.162 1946911.227 0 1756990.899 1698330.271 1637432.361 1767019.813 2688658.924 1928213.262 1937402.243 1585925.186 1271511.407 1210096.766 1465086.328 1416124.248 1973306.041 1933501.551 1049586.906 1821717.577 1420044.14 1103301.192 214962.726 0 0 229591.1352 289288.8617 80691.33855 1706673.757 1984660.744 1338756.842 2147946.054 1243393.755 1699145.883 2710141.092 2632239.326 1753506.891 1392302.953 1881514.728 1288686.255 1699862.52 833636.8142 1386340.58 1605761.053 3703722.595 1278810.431 1404598.3 1206898.939 1009530.147 1446312.77 2494982.23 1576940.29 1576394.396 2101087.445 1298759.208 1182491.423 1876596.225 3407211.917 2246777.083 2389771.522 1783618.087 1847065.8 1459677.462 2020842.581 2037548.446 845415.0782 968885.3247 2376886.914 1338271.907 1273199.856 0 316007.6308 1400286.346 0 276613.3089 137257.5064 2138254.165 1283442.514 1454398.736 1163055.748 1241990.138 1450259.881 1254285.567 1759939.633 2244248.45 2255307.473 2091889.794 1753117.952 1568298.745 1280683.163 2207246.861 3577303.905 2035778.301 1828785.457 1411924.429 1512874.259 907198.9543 1251903.349 2167364.786 1025764.912 2179688.011 2080367.848 2479445.972 3633237.64 1611759.295 2178899.772 2112246.399 1293698.199 1808895.55 1367764.519 1325929.519 2093619.321 1047285.86 1228659.738 1096431.887 1070504.42 1045698.401 1362154.536 660528.9011 129026.8096 122094.2878 0 0 1043023.528 1062595.021 724626.3388 1364288.702 823594.4153 1404608.983 886108.1382 1510989.088 1640008.72 1156252.307 1724995.158 1295913.168 1277491.587 1679730.737 1376531.99 1327397.462 1264129.116 885272.4089 2362191.723 1900683.519 1615785.112 631204.0098 2412882.322 2239712.436 1254164.747 1398791.488 1670832.039 2239958.263 2424521.911 1641632.518 1417335.565 2528756.88 2397152.717 1989976.535 1466136.052 2168244.411 1907573.374 1485209.41 1984524.854 1265882.935 1762530.65 0 5313078.123 757326.3906 322.8241_29.8 - - - - - 322.8241 29.8 4 322.8259_99.4 370590.1678 639315.5635 0 443654.9303 378266.6564 310276.5257 345260.246 355590.0469 189078.2997 263749.8163 0 367010.9081 399183.6623 394625.8618 453088.1147 462400.941 411449.5581 370286.8707 461773.4865 298191.9256 416129.8658 465053.1154 388365.6025 0 331851.455 385210.7565 410059.6255 0 428562.2652 473432.1559 397446.5627 0 400945.7944 401094.0927 217530.4495 0 235086.155 467481.6414 334039.6443 0 0 332588.0156 368253.4274 349536.242 255729.827 165767.5351 416589.5525 429116.0132 534603.6015 835144.1756 437036.5774 411622.9156 342574.7545 335083.6592 0 434238.9226 485493.4473 396817.7634 445537.3044 366218.6743 379306.3621 377037.5772 321794.5582 354121.6956 264794.9468 366234.3896 303289.5612 229675.2861 330207.4074 342732.2288 367247.2285 366798.539 333905.6486 319743.8641 338609.6729 365373.5727 403519.8835 309089.4913 301693.6503 372132.1398 304693.3598 402646.5585 337335.1251 421470.032 196144.4804 394868.4173 378511.2931 408407.3605 359589.358 319136.0966 352205.0631 352136.1079 347641.5149 379877.888 318329.1609 341867.4029 637514.5409 590567.8529 418768.9504 380630.2044 306334.7887 305403.2087 402913.5484 348034.9838 245560.7863 256801.4211 405619.2016 385738.3745 257185.5819 218997.2537 444910.4302 313483.4857 450725.2466 417098.8787 423688.8696 331891.3604 310186.4747 486839.7916 428530.9892 333564.2538 298604.4085 326593.7301 366493.65 413440.2809 343317.4243 406121.0697 242827.3187 386332.554 465824.0171 394512.3984 500300.1342 376375.4115 434398.6126 343536.7144 333708.163 382976.6894 377202.5868 318299.8064 435903.8136 343916.4411 264992.3509 385862.9345 369208.1716 315534.0903 659576.9253 629903.8178 372545.6684 379063.0376 313633.2754 400426.9053 469027.9971 339276.6824 380579.3322 429123.0276 385950.381 454347.2162 447831.988 403960.0731 466199.2362 506472.4671 483725.9065 400470.1546 312274.5624 230035.3831 227626.697 482511.9287 481878.1766 361152.2622 401864.4092 241360.7038 330828.9387 264778.699 291113.2383 339247.1359 333541.6545 399984.5635 253597.4712 204149.1805 446224.9127 248030.0878 247960.5036 284104.2831 326659.0214 436769.1606 264594.5683 284286.0586 298922.5197 337484.62 0 468676.436 334969.3094 322.8259_99.4 - - - - - 322.8259 99.4 4 322.8444_84.2 0 374623.1626 0 227696.0239 0 0 103329.2885 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303147.5377 0 0 0 0 0 0 0 0 0 0 0 0 133081.1867 0 0 257842.9651 0 0 0 241289.5314 178059.9756 141865.0403 389932.8264 349536.4021 333272.7079 0 85736.17297 138355.5979 0 265743.8062 175293.0036 276336.4314 154586.6667 0 231689.8263 173875.8034 279894.5234 370234.888 0 242151.6008 135331.3767 128252.7032 181014.6682 117880.4306 104875.442 169155.5827 310564.3554 332728.5435 295444.2962 116393.9667 170941.9564 269407.2766 214674.3513 0 0 209038.3503 0 0 202143.5656 0 0 0 240499.0438 316889.1544 131124.9631 289044.6506 276314.4485 0 195308.4488 0 0 324676.3815 275227.8218 263642.4877 223628.6085 265246.4753 0 310365.1878 0 63350.90109 0 160414.1803 0 233909.9126 0 212403.7598 0 195183.2076 304070.676 0 311382.0937 0 42550.20407 235737.6233 84836.17558 180540.4516 0 0 0 309060.7746 108981.0355 176894.9904 0 301153.8473 0 301319.9158 0 292637.8108 0 125083.9297 245441.6144 145769.1258 0 197479.0514 231309.1311 0 0 0 249348.3414 342636.3784 166398.4901 0 269624.862 184633.6382 387812.5701 230121.8192 151622.7631 186947.3383 252482.6194 0 64375.18184 0 359188.5955 0 0 258947.4361 0 155577.1417 0 0 0 200987.6083 287746.268 164912.6744 0 0 140908.7435 0 0 0 0 293991.7115 0 132080.0518 0 0 0 0 0 166266.6398 0 0 0 0 220334.3359 322.8444_84.2 - - - - - 322.8444 84.2 4 322.8544_25.2 8561808.18 15616352 4690519.553 4951596.729 12440848.6 12785568.21 5268866.876 18783900.49 9048427.743 13136630.36 22930975.06 18823591.93 9954137.649 13880184.88 20051766.93 37639726.46 34492112.69 14280079.74 19253568.73 16630149.55 25825538.19 17289423.7 8883841.92 12208396.28 12698841.63 10720908.27 7629338.075 20420897.27 18114134.62 7728216.837 8353465.399 9056175.263 17460748.68 14989933.12 12284634.88 7532719.24 19021094.76 15463785.54 6770966.107 7289763.708 11447239.13 12157113.63 25708642.01 14494365.25 10971822.72 12428612.23 4613179.853 4630236.477 19333635.52 24366392.57 6439702.544 6944955.444 8006917.691 8057757.146 17311409.45 28545504.89 20675011.21 11844032.76 13675493.85 18562691.67 16821707.4 10767076.96 22571982.27 13857071.97 13619615.51 8690274.31 10669552.11 18024709.9 12750082.81 10271782.46 6384361.368 13010096.37 7688804.779 6904942.053 9052879.953 24551192.17 15554895.96 9405474.973 12025042.38 8214222.912 8707165.836 10918296.44 16334265.92 12237389.47 17188317.89 14112520.39 9821957.278 8019619.348 10649612.18 19661652.48 12828637.62 36333674.67 15348025.7 18240775.35 2924374.73 3971803.744 24392601.63 10360629.92 6695765.408 7025128.233 8046469.521 8317963.738 15742388.73 10365273.45 13946528.14 9410317.394 9628884.543 9656480.743 11709348.17 10584745.65 25971730.67 19380021.16 11143140.76 22453173.8 9150006.068 14563721.91 15609667.98 12249879.41 11595928.15 13625440.36 8839633.601 8353162.907 13098939.67 14450852.77 47812984.61 27448682.55 8906864.236 14269674.61 21977764 37216033.89 13709627.66 15352714.88 14541437.82 9336871.473 12849725.78 11726679.44 13990815.24 11825916.28 13903620.67 11566582.03 12700138.66 12305430.01 7462302.839 7610792.237 10911836.97 9350238.022 4595957.993 4752208.479 6911854.09 5737216.705 14948426.37 5309173.148 6892749.896 6986290.619 13249217.93 11052943.19 8349851.174 15877102.62 31227814.5 12618246.08 12795453.42 18979715.16 13933256.32 16469622.66 12993593.31 16501972.12 23176119.59 6587470.006 6889128.823 16271271.33 40929106.75 15365612.79 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469690.5071 347193.705 73963.48161 611746.6504 245672.3604 783693.8884 846543.2709 339468.977 678770.9385 482724.7481 709602.4657 798986.7042 724390.4862 537340.4696 656760.3255 510107.2346 725370.2265 843060.39 332576.2155 775146.0603 705424.0135 169801.4456 0 263590.969 481838.9919 322.9469_165.7 C14869 Trichloroethanol glucuronide;Urochloralic acid;222-Trichloroethyl beta-D-glucopyranosiduronic acid M-H Unique InChIKey=IQOASJJGUQMXDW-ZOPYGRBCNA-N 322.9469 165.7 3 322.957_25.4 0 0 0 0 2616879.149 1446309.165 1180939.014 856007.5718 0 1856175.332 0 0 0 1658621.025 0 447814.3867 0 0 0 0 1277256.923 2445805.387 1294253.849 1435777.195 2461472.396 2220392.539 0 0 0 865900.8378 0 1240051.181 1494833.726 0 1113096.982 1076102.447 0 0 1556589.7 0 1490245.664 1504286.596 89552.29247 1776378.904 2520461.174 2002785.248 0 0 0 0 0 0 1498451.44 1309189.058 0 0 0 0 0 0 0 2051930.628 2448393.585 2383323.048 0 0 0 0 0 0 0 0 0 638114.5695 1508030.284 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1971577.591 0 0 1406899.568 879723.6641 0 0 0 0 0 0 0 1573411.032 2097029.546 0 0 2029754.34 0 0 0 0 2083347.341 0 223619.3707 0 0 0 0 1539468.628 2262960.92 812399.7412 831413.1136 765002.7373 2157615.414 0 0 1342517.443 1688261.868 2434168.721 2571228.206 324839.0137 1506978.454 331206.5191 0 1264427.884 233400.945 0 869438.6721 2320882.645 2198905.056 1254156.697 992024.336 1416468.768 0 0 0 0 0 0 0 1302873.771 1129868.076 0 0 1350561.852 1682306.569 2780066.295 851332.0658 0 0 1838937.937 2336798.832 1520997.1 1741850.174 2370484.275 1657308.47 878020.0875 1493812.673 675485.7995 757979.0377 1215096.174 1521534.426 1129274.971 815816.4002 1432552.595 1421912.266 1307508.515 1460691.349 761614.6377 724752.0025 1097212.711 2021309.82 790701.8728 747375.2452 799228.9451 1482566.329 1465433.266 2106341.353 0 703289.8817 874505.3008 731378.703 322.957_25.4 - - - - - 322.957 25.4 4 322.9745_75.6 0 1193096.664 1656855.304 1878099.072 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 0 0 0 0 0 0 0 1792338.488 1895192.128 1277905.093 436364.2362 2937740.987 2828127.921 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 2501210.415 2580570.577 320179.5763 577155.8483 2767383.474 2778630.815 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 2552749.69 2605019.754 519815.0241 681144.5738 2925153.894 2867953.845 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 2630514.981 2577808.783 686536.8718 0 322.9745_75.6 - - - - - 322.9745 75.6 4 322.9876_26.4 2757292.989 1112232.336 1828444.195 1758649.007 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 2113554.851 1978235.357 1166028.125 1156772.182 1432067.603 1582721.152 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3601463.332 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 1577587.138 2018537.32 1613205.003 3603099.601 1308783.119 1283606.136 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 2136827.257 2066008.009 934106.3785 2308061.544 1728638.943 1641878.367 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 1940201.692 1728377.378 2106342.69 2133033.879 322.9876_26.4 C18576 Clofentezine M+Na-2H Unique NA 322.9876 26.4 4 323.1085_42.3 0 0 896308.8623 896249.5603 0 0 0 0 0 0 0 0 0 0 223929.0458 0 0 0 0 0 0 7570521.066 0 0 0 0 0 0 0 0 0 0 3785955.153 5209193.166 0 0 643655.2742 0 0 0 0 0 0 0 0 0 895429.3888 1072593.414 0 0 1155776.965 1530367.457 0 0 6777938.865 0 0 0 2524743.221 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3494511.776 0 0 0 0 0 0 871133.739 1121702.731 0 520815.0591 993948.453 1236795.087 0 0 0 977644.5054 122816.54 0 0 0 0 0 3313329.175 4260599.976 0 7811152.775 0 0 0 0 0 0 0 0 0 0 2182657.872 0 0 0 0 4693052.344 0 0 0 0 0 0 0 0 0 0 0 0 1103277.014 888849.0051 0 0 1952499.29 2110223.874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2498097.088 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1698215.23 1620483.981 0 880787.4074 323.1085_42.3 C06806;C13778;C13820 Acetohexamide;HMR1556;Chromanol 293B M-H;M-H;M-H Multiple InChIKey=VGZSUPCWNCWDAN-UHFFFAOYSA-N;NA;NA 323.1085 42.3 3;3;3 323.1483_75.3 0 5750571.572 16441499.09 13929852.07 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 13963130.81 13882321.13 3609896.653 3072810.163 15105647.21 14614002.37 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 14417838.5 15323006.54 3155073.699 5128765.116 14999824.2 15497754.17 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 12773590.27 12453920.78 4616338.1 3485610.635 14133084.03 13576150.41 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 14821815.05 14904512.89 3688048.153 0 323.1483_75.3 C09560;C17981;C20353 Tetraneurin E;Ambrosanolide;Istamycin FU-10;2-Deamino-2-hydroxyparomamine M-H;M-H;M-H Multiple NA;NA;NA 323.1483 75.3 2;2;2 323.1665_157.7 0 0 0 0 369116.0865 373121.0671 492178.9873 336069.5129 0 0 322724.3572 401068.6288 584376.6288 170071.161 0 0 125787.5715 73147.5494 165785.2918 203110.5646 0 56122.16392 1022728.007 1002843.97 339926.8796 330586.9154 593094.2942 138858.376 68949.40515 180205.078 0 0 120421.3782 0 0 68527.43978 144020.651 142517.9397 0 0 46399.87928 235180.3547 0 26779.43838 370757.555 418951.0194 0 0 0 0 0 0 0 220344.743 265539.301 451843.9358 0 0 0 416228.8998 271848.5954 70981.3574 304032.0892 526569.0463 0 360222.4782 284086.0353 1266539.536 64121.19027 0 0 0 0 0 138780.5736 0 77342.65009 806032.2624 0 516644.2422 339802.6051 0 105845.9366 0 0 251366.4274 394824.4919 0 0 0 0 440750.4578 146073.7164 139614.9484 0 0 78498.96794 961346.3074 0 0 0 0 418799.8412 0 0 0 0 0 0 0 0 168742.1941 0 0 0 151278.9278 119097.1103 186377.6936 83668.925 0 0 0 0 0 0 0 432246.1237 359753.6718 353826.8069 216069.7872 0 0 0 165292.9619 0 0 235089.3324 0 0 0 0 0 0 0 867625.641 153738.7541 0 0 0 128534.2295 683419.0171 194655.1888 0 0 0 0 0 511709.9945 220244.4075 493655.8398 0 0 290510.0933 1111809.027 0 395303.6219 0 0 0 0 467275.8364 0 0 0 228924.2896 0 104065.8956 0 150379.4081 0 0 147475.8938 0 214611.6383 178795.048 0 0 0 0 0 0 323.1665_157.7 C19147 Piperonyl sulfoxide M-H Unique NA 323.1665 157.7 3 323.1873_220.7 17741362.13 8339840.859 8384637.482 7462465.253 933974.7043 1255220.729 1497175.024 749687.9703 1053900.711 863873.1863 793161.2796 966037.6044 1098311.92 807444.7983 915736.6266 841005.0205 945088.6649 953959.5071 903101.821 1002210.978 764644.0022 796153.8129 962910.5685 1296839.047 1118561.506 1112095.125 945743.0836 902781.8494 836560.0998 779305.0934 922445.4744 978425.7213 980195.9693 1007825.107 1130447.5 1196461.162 1318411.343 932359.1646 983006.351 1015766.192 1093376.336 1115642.557 956311.1926 1149435.596 1332551.915 1309331.811 7834189.883 7340441.789 4331278.089 4147849.486 7817410.694 9862992.428 1043139.997 1152761.293 1426463.048 938493.9698 814995.6808 663666.8113 737050.6017 863139.902 818641.1406 1257616.424 1558767.674 2228736.259 1428222.812 1294994.369 3922264.227 2755816.732 906714.3763 856288.3361 870201.5118 752292.6457 1602648.051 1624709.708 953857.2472 751701.0456 635992.2366 1200387.688 628645.8693 836674.3718 718430.2344 1131008.358 964203.436 942250.7951 803646.2623 852357.6489 780056.031 1140488.527 807684.5558 622955.4185 785874.7636 1277917.848 1243824.952 1204775.584 14676392.52 13249460.99 5995661.974 5307026.63 8487908.231 7949600.296 939078.5681 1138366.739 913693.3484 1128992.235 962372.0129 978774.4019 1057640.56 837793.8162 667315.0133 943431.0164 784303.043 851049.1357 644351.6687 721121.3486 978633.7245 1313806.452 904069.1312 900999.0282 986553.9917 1146077.059 1441891.75 1373851.339 998332.8397 1130583.301 1154420.641 892303.9661 1068034.013 1817223.392 1131704.444 1037008.869 841616.0517 1409969.092 1049821.632 1222394.775 1133859.075 1782180.176 1201312.831 1479764.763 1028241.972 1537265.057 998736.058 1137831.823 13951887.36 13955329.04 9184994.369 5320431.347 7380390.982 7230180.741 1042585.325 1130067.795 858215.947 873709.7602 1704061.261 1013145.394 809060.5882 827701.1352 665723.658 729373.3033 1730553.699 921670.1826 743623.9026 767424.7967 1384992.825 2949275.09 1049215.97 1273349.295 931703.2543 1159265.315 1241580.03 450863.7344 579434.3372 451673.4711 697974.1672 830121.9158 663271.7141 446726.1588 533740.1557 1984558.133 577670.7971 631399.5078 625098.8879 720905.2968 546722.2526 1351459.253 1384861.275 674514.7929 679555.8507 12329396.06 11874657.39 8202520.207 11862571.12 323.1873_220.7 C07529;C07887;C09865 Bupivacaine;Marcaine;L-(-)-1-Butyl-26-pipecoloxylidide;Levobupivacaine;Flabellidine M+Cl;M+Cl;M+Cl Multiple InChIKey=LEBVLXFERQHONN-UHFFFAOYSA-N;InChIKey=LEBVLXFERQHONN-INIZCTEOSA-N;NA 323.1873 220.7 4;4;4 323.188_172.1 269142.4584 441489.0173 186758.3671 188030.8291 226289.2847 174176.5128 1062980.044 145619.942 178581.3941 127661.5969 154993.4424 93053.33791 515410.3811 152436.3065 151910.3141 272440.9571 141576.0838 312574.0239 227387.008 149175.3311 101506.9621 81276.79153 209739.2849 326629.2787 232143.143 189095.4698 159657.4343 117077.3593 136684.7317 435943.7826 118143.3321 4343638.554 333490.7156 112854.5438 318730.067 148714.1719 427148.6741 263902.739 120569.9135 214845.5634 157425.3525 214481.8759 120188.9076 67966.45213 228038.6702 265096.6019 166077.2507 161508.5103 139371.978 38742.38278 356525.0514 503212.8349 136866.8664 148777.3151 946984.3572 854716.1878 58427.38932 0 0 1991216.938 86506.76455 0 453078.8131 1062693.823 0 126450.3795 1074940.337 1294912.437 555098.2136 0 13426.37827 0 82550.36313 102438.5362 290396.6276 227722.7991 38742.38278 192654.4179 0 189323.5556 75163.42561 716523.2106 188261.8957 319194.3417 0 0 0 332918.0137 0 0 0 2570467.712 57667.80607 32548.47596 400287.5866 492507.6376 98691.02974 559686.1289 779836.6425 859314.8932 439145.0197 304384.4354 158831.356 0 0 0 0 856695.1083 0 234903.6648 0 0 0 299549.0167 0 2353422.74 0 248821.9642 0 90956.11718 341023.7772 247126.7441 0 0 167272.0239 738555.653 1076920.916 1012667.535 341931.7331 0 0 150839.1297 92063.38046 0 0 1170724.939 402361.7336 777828.0669 166112.7193 0 116664.5559 330653.1494 787261.95 766179.6573 632530.7653 234532.7812 199300.1122 211866.029 199491.0886 201430.5722 128219.4669 406847.9795 204033.52 210517.6366 209068.8027 158575.3582 221922.2849 203276.2188 161412.4859 455288.0149 159243.7756 153551.9084 135740.4697 476497.6777 129087.3913 270900.8517 127638.5574 166569.1239 180396.4757 0 122179.4943 106208.1985 164383.3522 4262786.69 255145.2988 507195.6204 147058.4356 378231.5144 106497.6901 131874.7111 183342.8507 159205.8004 284539.9789 408304.7937 480601.744 129474.5726 139208.0397 261619.784 222872.7639 221561.5211 352059.2171 323.188_172.1 C07529;C07887;C09865 Bupivacaine;Marcaine;L-(-)-1-Butyl-26-pipecoloxylidide;Levobupivacaine;Flabellidine M+Cl;M+Cl;M+Cl Multiple InChIKey=LEBVLXFERQHONN-UHFFFAOYSA-N;InChIKey=LEBVLXFERQHONN-INIZCTEOSA-N;NA 323.188 172.1 4;4;4 323.2187_250.5 60318071.33 41464370.97 44228165.79 43121401.07 12567312.55 15905287.71 15347272.4 16184242.18 18691925.07 20840181.59 19421929.81 20476047.22 25600980.1 19036919.43 20012440.81 18867419.31 18837007.47 20398929.34 17109324.92 21697456.53 19157718.28 19231527.72 22225291.67 25866887.32 28101489.81 29871009.12 22687660.25 20093373.99 19597075.76 25447206.97 22377049.06 22572953.48 22785805.18 21488021.72 30033719.67 31710099.57 23779111.65 26462889.47 20856946.18 21091896.45 25602082.39 25406703.03 23722588.45 21796459.55 33049308.62 31131645.83 48871883.7 48340359.7 21168756.7 27775936.93 34107748.56 44935914.39 2591204.363 4176517.12 14151241.7 14676069.96 20281923.71 16946914.58 25966857.8 20061814.38 18987080.74 22601979.87 33561073.62 26236173.34 25626695.28 18081955.19 37939259.56 44194137.48 22156809.53 22449370.59 26002296.05 19455929.36 30728567.35 29256809.19 29054044.87 21904199.07 20426959.65 38529513.01 21428168.86 33475208.77 23531099.98 26085883.81 25944993.48 25825366.09 20298570.95 23128689.78 24620714.48 30260743.44 25393281.53 23666707.19 24299890.2 29549191.8 35268013.95 31566098.51 30083482.85 38386832.51 13238290.52 22631546.56 29099540.4 47082420.61 180011.3076 936364.4602 6292988.679 12947173.26 15153953.1 19016813.66 23017381.23 24475680.99 22582872.13 25660565.02 21202248.58 19994296.37 23791650.91 19970657.53 21899811.29 26531844.8 22571482.42 25022803.67 24891751.93 26408516.6 28071690.39 29210164.5 24439312.08 27970762.15 26266175.16 24739118.47 26541786.28 30808175.46 34898550.23 24379139.59 25290733.4 30330948.58 27851868.35 25120059.87 29824459.1 27739196.93 33377958.59 28589585.27 29029253.87 30278190.78 33839688.86 30520729.98 47267662.2 37261424.76 17539102.56 33047179.18 25347290.16 35124267.17 7199944.438 7698700.549 9563701.241 10001696.29 21993814.89 16473126.23 16261395.46 16420938.42 26513179.89 37523093.69 29470860.53 24544635.1 21760286.65 20524646.05 32246145.13 53741768.15 26029618.35 36293572.6 22627939.59 30547363.93 29367456.48 19915225.93 22360026.7 19863733.19 19948973.94 23376637.77 27619783.92 20777375.17 19167170.39 34361224.75 22035739.21 21564088.58 21604832.85 27102900.53 22358980.3 32086916.7 31034680.1 27148060.87 29516363.4 38336455.61 34383203.89 21042070.84 30729974.85 323.2187_250.5 C00487 Carnitine;gamma-Trimethyl-hydroxybutyrobetaine;3-Hydroxy-4-trimethylammoniobutanoate 2M-H Unique NA 323.2187 250.5 4 323.2487_190.6 0 2452485.833 1063136.386 912279.5781 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 960441.9497 809331.1381 0 1225105.398 0 1160516.818 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 0 0 0 0 0 0 1118300.312 0 1306406.454 1800965.415 951865.0536 833838.0443 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 829962.5837 772115.0177 1872898.815 1945703.823 787456.9034 1045277.47 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 896678.7937 694480.3785 2077493.872 0 323.2487_190.6 C14970;C15285 2alpha-(Hydroxymethyl)-5alpha-androstane-3beta17beta-diol;17alpha-Methyl-5alpha-androstane-3beta11beta17beta-triol;U6952 M_[+1];M_[+1] Multiple NA;NA 323.2487 190.6 2;2 323.255_287.7 0 0 0 0 0 0 0 553137.7572 1024938.554 708018.4002 995500.8427 902556.7355 1787744.897 779752.3717 979171.1212 683342.4838 1819144.366 1135839.282 892954.2554 1127411.075 895370.6251 703705.5421 1179873.682 1399127.947 1299789.754 1148303.947 969534.5877 1041687.416 522136.4291 705743.6357 0 921480.7555 1150116.721 1738443.577 1291174.821 769634.5507 890439.4148 1225624.372 0 498234.9429 490444.6691 1068698.825 0 836386.7994 972674.8751 930183.3756 0 0 0 382820.6192 140337.5996 0 0 0 0 0 797984.6257 1624977.42 890711.2844 722270.7029 3311596.869 877025.5971 846503.1418 739632.4416 818089.7864 734702.8289 1218536.809 1496852.95 960985.7069 746660.2609 985562.5449 1048648.682 1045602.763 897061.2086 965957.2166 0 1311464.154 1459390.24 991676.5886 1216333.44 586561.8107 969921.9391 1006621.493 932615.715 773839.7467 0 1293790.911 0 1087605.024 0 741437.997 1035002.797 894106.6253 1055725.102 409560.8139 386342.4893 0 0 0 0 0 0 0 0 955277.5936 641255.0186 1264873.358 1255599.745 885944.79 694995.7477 515436.331 1037799.563 0 959495.2536 1250519.709 817899.4247 0 0 1027255.413 857851.4224 915547.8449 712142.72 832158.8506 804640.3304 903030.496 0 1387368.029 833920.1525 1279845.164 766751.3185 1037794.071 0 709098.8387 0 728756.8864 913132.6832 991553.6104 926511.9863 842431.9498 916392.053 640920.3776 762430.5621 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 624860.8239 0 0 1171516.794 0 0 847812.1813 699029.7874 984609.5499 0 672751.4525 667096.6701 0 0 0 0 2116050.936 0 0 0 0 0 0 0 0 0 0 1034621.557 0 0 0 0 0 0 323.255_287.7 - - - - - 323.255 287.7 4 323.2574_200.8 1268931.797 5943635.261 4061494.279 3948212.746 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 118822.7677 0 0 0 0 0 122418.844 0 0 0 0 0 0 0 0 0 0 4760080.697 4550786.086 6084521.809 5171260.938 5489525.978 5658071.673 0 0 0 0 596759.8632 0 0 0 0 0 0 0 0 851313.3088 0 0 0 499277.6955 0 510131.2605 525501.1661 0 528771.0557 0 515540.1085 0 570689.3637 0 753593.2447 0 0 0 595854.6961 0 564305.193 0 0 0 0 0 0 0 6495663.833 6192937.495 5322637.295 5521110.422 5245188.595 5276068.251 0 0 0 0 442325.5556 0 0 0 0 0 0 445265.4407 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 404339.301 554755.1287 410736.3062 0 0 0 0 0 0 0 0 0 458557.1342 0 5432219.481 5330772.708 6140731.797 5298291.306 4359897.895 4262926.904 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 0 0 0 4793346.901 4840390.182 5822215.896 1577739.279 323.2574_200.8 - - - - - 323.2574 200.8 4 323.2935_296.4 0 811417.8756 2683404.428 2716913.658 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 0 0 0 0 0 3605788.306 3468017.81 827296.9945 371821.6845 2952520.734 2909911.043 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 3270093.39 3376106.103 402179.4991 455445.718 2914165.649 2841121.228 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3203879.289 2996931.461 717613.8217 911046.3645 2955277.666 2925541.72 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 3620646.148 3740240.532 1302472.715 624625.3438 323.2935_296.4 C13860 1-O-Octadec-9-enyl glycerol;Selachyl alcohol M-H2O-H Unique NA 323.2935 296.4 4 323.7994_32.1 4538021.536 0 0 5360615.784 2237753.572 0 1497803.262 1298439.525 2133090.656 0 3246602.3 0 2962741.588 2749158.158 1973652.813 2014606.345 1232389.828 1974751.333 2118763.133 1451969.727 1942103.065 0 1593055.757 2285929.231 0 1336624.133 2015941.944 2249884.657 2982768.781 2922592.943 1560340.528 2482502.026 2832736.23 1882281.034 1689008.024 3970074.194 2258570.572 1157332.079 1867881.422 2954875.34 2403898.365 2463101.158 2245702.918 2789053.286 3802287.049 1051010.372 0 0 0 0 0 403883.4778 1322739.378 1591749.537 2675794.586 1123851.117 3021106.345 2085320.981 1470475.409 1443886.843 2016750.064 1673714.41 3779231.373 2450239.126 3089996.47 2035604.123 1513635.554 2276548.691 2359939.159 3199871.793 1172223.139 1653677.032 1973424.578 1099981.551 2019395.532 4275571.122 2146607.936 858120.5897 659826.5394 2436797.14 2270497.779 1990510.883 4155070.147 5148540.651 1573560.246 2794930.747 1600335.831 2130137.944 2179198.961 2753157.518 2348616.012 2241072.475 2085393.664 3332490.745 0 0 0 0 0 4703119.573 1445831.243 1022191.646 1710475.197 1176941.097 2139314.949 1313901.986 1940247.417 2284718.867 1491475.543 993040.6845 1823588.801 1159447.15 2774683.161 1708585.627 2036971.805 1640548.46 1822350.153 2320723.32 1649622.249 2460136.226 1277939.062 1584227.892 1977294.91 2673269.756 2047275.214 1787135.353 2082094.586 2963658.088 4556666.897 2037841.808 3606291.922 1916177.44 2780685.458 1978192.599 3612211.01 1769578.51 2802864.961 2607142.923 3766404.936 3109071.937 1966711.331 3224104.301 0 652171.7266 0 0 0 0 1339269.498 1462704.49 3018599.298 1246224.901 2072024.158 1695593.448 1049439.963 2448556.446 3213797.838 3016111.987 2400560.577 3443654.097 1787905.179 2065045.574 2399942.925 1667648.777 1555387.937 2329047.567 3600549.68 1323659.123 1461315.795 1785180.965 1503655.647 1375638.371 1311441.404 2490624.627 3219293.818 1324488.795 1897465.835 3227647.632 4070948.738 4299784.097 2927554.231 2530753.612 2363180.69 2468156.336 1293128.971 4613800.237 2332314.102 6468906.621 988317.9624 1300643.739 1616256.162 323.7994_32.1 - - - - - 323.7994 32.1 4 323.9609_40.3 0 2684813.014 1639577.828 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 1914691.975 2791065.544 4355657.176 2512468.964 3576380.733 2892676.564 0 0 0 0 0 0 0 1889864.252 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 3298044.251 2546514.107 2798545.155 2143901.017 1920390.808 3179483.369 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 4210133.598 3350417.604 2969249.253 2912893.402 2777147.642 2346026.605 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 0 0 0 0 0 0 4547620.684 3600397.989 2869260.002 0 323.9609_40.3 C18341 Sodium L-ascorbic acid 2-phosphate;VCP-NA M-H Unique NA 323.9609 40.3 3 324.0192_27 5048685.281 3382408.506 3498444.995 3614004.334 1220749.584 0 0 0 4041364.069 0 3801317.307 0 3077737.049 0 1684363.074 0 5537669.768 0 0 1680967.558 0 0 0 6508204.026 0 0 957325.3816 656325.4302 6033361.065 0 4587273.55 0 0 0 0 3877108.821 2993339.512 3494127.898 3745297.901 7375035.959 0 3609393.64 3858372.007 7352373.511 0 3106234.907 3410848.261 3406245.784 3962335.943 4305661.539 3750997.655 3571168.208 0 0 0 0 3610804.998 0 0 930233.5391 0 1552977.277 0 6283396.137 0 2694566.125 0 759013.0631 0 1882224.265 0 0 0 0 4508531.488 0 0 4882901.971 4860773.767 2787843.882 7812253.586 3557563.935 3092664.429 1884505.279 0 4172045.859 2845145.882 0 0 0 0 4150402.599 0 8431885.822 3894178.38 3616303.006 4378443.719 4350386.973 4070802.634 4296572.755 0 6627757.851 0 0 2895484.722 0 2502203.937 0 5761857.958 0 2889197.338 0 4297767.295 0 4435035.152 3106036.201 0 3205512.139 0 2049622.417 0 0 3549069.122 4508820.631 6178658.852 4706781.673 0 202974.5747 1994486.154 0 0 2101310.074 5053995.689 1893620.127 6848073.868 5003343.515 0 0 0 0 0 0 4080569.748 3932108.412 3925815.662 3415152.156 3410058.185 3634494.22 5171957.499 4106747.259 0 0 0 0 0 0 0 0 4084625.656 0 0 0 3042229.508 0 0 0 0 520541.9926 0 0 0 0 6978611.407 0 0 1565321.739 0 3757039.557 0 0 6680672.063 7042246.519 0 0 3992019.149 4572331.315 1840599.104 3002118.547 3388485.01 3510934.745 4905596.853 324.0192_27 - - - - - 324.0192 27 4 324.1513_75.8 0 1061300.948 2479086.262 1958758.834 0 0 0 0 674478.9561 0 0 50215.565 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 2144787.712 2469101.497 0 0 2206132.799 2054496.268 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 1592860.143 2830259.297 400214.4297 532891.9112 2334988.327 2408911.631 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 0 0 0 1233622.559 1925115.526 434089.3695 521453.2776 2100326.047 2303281.477 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 2471628.462 2177366.589 497693.4224 0 324.1513_75.8 C09560;C17981;C20353 Tetraneurin E;Ambrosanolide;Istamycin FU-10;2-Deamino-2-hydroxyparomamine M_[-0];M_[-0];M_[-0] Multiple NA;NA;NA 324.1513 75.8 2;2;2 324.1911_220.5 1740328.617 687161.2799 717260.0759 1413383.536 66501.63644 0 137869.5417 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86286.83685 37942.23031 0 0 0 0 0 0 40999.95416 0 0 0 0 111242.8926 0 0 0 52826.04166 0 0 0 0 0 690618.3347 715967.3925 379486.3214 0 1565448.218 1382659.999 429637.8327 0 370304.9957 0 478878.9561 0 0 116135.2592 0 150900.7768 191814.7272 0 0 182334.8802 475793.0013 289450.5478 0 0 95014.01344 0 211599.8857 200240.8386 0 0 0 0 0 0 0 109141.0291 0 0 0 0 0 119308.8331 0 0 0 203338.1126 151240.9823 184916.2913 1454287.187 1466494.337 547794.142 562412.657 1363887.637 934455.7601 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209417.1708 0 0 0 107250.7714 126117.7957 0 0 0 101564.9052 104170.8981 0 243317.4769 0 88963.32334 0 0 0 0 210489.5267 341249.2837 0 197097.6773 109138.5938 0 0 0 1902231.302 1613747.03 1143673.425 638834.5282 959651.1942 883194.2146 134787.0157 86633.06618 0 0 233038.7338 0 0 0 0 0 171929.5405 0 0 0 0 343799.6716 98994.56106 112492.8623 69740.6929 0 93174.5022 0 0 0 376648.7275 53690.27623 0 0 0 205630.0014 0 0 0 0 0 0 213703.4265 0 0 1804578.206 1760752.669 1141706.691 1724150.803 324.1911_220.5 - - - - - 324.1911 220.5 4 324.2189_251.3 0 0 0 0 0 0 0 0 0 0 0 40529.496 0 0 32655.13975 36851.31149 0 38283.61745 0 0 0 0 61682.38348 0 0 0 55964.56487 71945.18358 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 42133.00845 0 0 0 0 0 46167.87061 0 0 0 0 0 43085.77958 0 0 34082.84753 0 0 0 39751.08064 38546.73126 0 41344.29518 0 0 0 0 0 34280.19745 0 0 47705.48395 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14835.56946 0 27464.30976 0 0 0 0 0 19138.26551 17855.06087 0 0 22622.45654 0 24154.90915 0 0 0 0 0 30032.8313 20424.2865 0 0 28141.82068 0 31953.94179 0 0 196964.025 0 0 0 0 34397.31128 0 0 41983.00454 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9729.272142 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.2189_251.3 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 M-H;M-H;M-H;M-H Multiple InChIKey=VHYCDWMUTMEGQY-UHFFFAOYSA-N;NA;InChIKey=LELVHAQTWXTCLY-XYWKCAQWSA-N;NA 324.2189 251.3 3;3;3;3 324.2222_247.8 12007587.53 7477105.077 8584941.47 7367778.34 1968635.198 2489770.63 2432868.799 2564461.82 3419448.339 3380400.966 3520054.556 3597366.533 4221178.862 2922892.149 3086762.793 3169111.646 3185629.425 3356051.476 3131948.376 3593798.549 3301909.58 3080040.469 3602177.684 4319286.216 4784724.954 4768959.965 3579135.119 3384332.706 2964833.908 4568383.096 3339293.653 3801462.392 3659626.044 3624800.342 4550621.926 4872950.723 3940288.472 3885155.084 3461486.07 3505575.689 3752533.435 4352937.653 3900355.647 4199760.894 5446242.159 5314207.53 8225980.944 6940579.598 7431700.48 4939607.449 9331425.734 7975380.974 363852.6334 552886.1254 2305086.612 2227525.768 3387644.279 2463060.205 3769721.999 3028512.987 2931945.906 3589650.164 5463109.215 4334117.848 3788175.842 3212066.267 6445902.598 7493906.957 3208320.796 3414973.557 4317176.385 3133610.206 5047857.729 4752984.442 4350713.6 4032165.335 2944736.781 6529371.048 3425615.912 5264892.944 3671708.957 4312724.641 4465931.72 3730226.848 3301637.868 3680613.683 3706370.763 4923854.521 3863218.528 3834020.02 3591299.096 4706251.236 5540611.891 5181282.579 8885927.057 8340863.767 3424146.849 7170013.279 6922227.374 8594040.017 0 0 576648.8006 1695005.878 2092327.768 3059649.141 4180746.599 3906500.843 3773930.918 4213162.861 3203059.405 3007919.136 3502202.155 3386203.047 3435576.309 4522739.947 3732361.183 3797679.552 4012840.248 4231681.585 4643156.958 4824298.331 4324250.86 4578194.196 4544173.174 4331054.951 4489703.639 5508679.706 6194626.203 4212646.438 4183396.095 5133978.475 4755285.164 4210751.191 4928352.341 4897726.003 5517146.881 4842916.15 5094539.549 5167648.421 5786732.378 5176620.693 5152112.148 8347139.731 4822015.767 4277975.677 7320534.566 7532528.3 1048541.301 1247323.239 1443369.207 1444937.955 3432367.094 2345334.032 2503261.226 2466808.079 4094418.216 5958331.836 4771970.056 3954040.995 3301624.52 2976904.297 5318090.662 9300177.94 4166640.517 6056172.344 3424245.558 4762823.698 4713829.909 3130322.898 3615117.616 3207064.297 3199943.46 3903537.209 4499227.822 3274993.164 3102721.191 5563169.326 3430729.091 3526374.442 3617344.288 4581009.678 3728398.147 5345488.494 5211561.347 4848330.941 4828027.1 7838712.635 5624610.379 4352824.619 8395240.977 324.2222_247.8 - - - - - 324.2222 247.8 4 324.2528_168.1 0 132332.379 0 132268.7098 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 0 0 141033.3289 184302.9759 0 139399.658 0 303546.6482 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 149941.975 192578.8989 69142.46009 115261.7857 108905.3157 155413.4134 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183654.9151 109082.9602 123942.9033 157467.9109 0 151524.8849 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 0 94543.40323 115763.5444 284349.9734 144499.9244 324.2528_168.1 - - - - - 324.2528 168.1 4 324.2608_199.3 373174.4691 1228662.068 919397.7132 865254.4139 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 993697.5357 929033.2961 1324881.207 652283.5334 878371.7034 1245985.695 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 1119366.933 1088394.269 750460.7397 1061938.658 683674.2834 790587.2713 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 759598.1207 820437.0533 1105703.199 976456.3896 1024847.01 818199.6809 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1082684.638 880476.3691 1050332.956 465957.0836 324.2608_199.3 - - - - - 324.2608 199.3 4 324.7568_28.7 474211.8248 840803.2034 547410.4204 724542.5953 264260.2161 125089.2627 142947.1693 0 0 0 420053.2256 158646.7453 0 0 0 282272.2661 0 218168.774 0 363975.3531 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 484218.8076 0 0 108244.8076 0 0 0 0 109121.3151 0 383170.0337 194967.1249 322000.9974 559117.7433 0 0 199016.1704 0 221059.2785 0 0 0 0 0 0 138156.4773 0 0 0 0 355498.2935 0 0 0 0 0 946579.2843 0 0 0 177254.5795 0 0 0 0 208276.5403 0 0 0 0 0 187988.7385 0 0 0 0 0 0 0 0 0 724667.8224 0 0 243444.1547 0 204139.4518 0 0 0 0 102683.3963 0 74100.93365 0 0 0 0 0 0 325385.9173 0 0 0 0 0 0 436201 0 0 181561.5489 0 0 0 0 548964.4323 0 0 0 0 0 0 0 0 0 0 800425.2464 0 0 976634.5433 0 712744.7611 0 108651.6842 0 227111.7053 246763.8614 0 230623.2424 0 0 0 0 277106.7542 0 0 0 110880.3457 0 0 555374.9354 0 93250.08144 0 0 0 280858.9312 0 0 0 0 127753.5295 506238.9003 0 0 513927.4438 0 0 335867.7426 0 92212.6845 399875.7145 0 0 290283.2437 324.7568_28.7 - - - - - 324.7568 28.7 4 324.7608_26.3 85899686.04 31988453.48 38124046.03 38871114.3 63371834.99 66444678.18 123748086.6 144478223.1 76751415.37 110604806.7 107465207.9 98886322.65 105163808.4 131036045.6 108647385.7 136467682 118204274 120144816.6 134457999.8 103984032.7 120189357.7 109276503 102881717.7 111091161.5 82955241.65 85245906.04 109099381.6 124408073.5 123073378.8 83530317.49 118813794.3 129053462.6 104980984.2 113453927.4 121575905.3 81165951.01 123358774.3 92552769.6 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619687.7208 630434.5399 529948.8399 396108.5708 570759.5534 633330.6074 1704547.886 859076.9844 705709.8884 426075.3695 703111.6434 1168706.933 472216.3908 0 0 0 0 0 0 526286.3092 811233.9936 568300.2025 435484.203 793696.1557 1267153.745 611575.0932 796436.6811 537958.762 888534.3431 999631.7106 0 624221.9128 1200787.545 1485947.789 3320557.258 533641.5134 578733.511 768136.3413 539234.3705 0 1258499.173 1880931.316 626225.0246 754874.9682 865089.1928 873794.9666 1103321.401 781704.9278 722850.5885 1345233.943 620795.8113 594701.2324 818746.362 633335.1444 399808.5846 715386.7542 697561.5233 861928.7584 567735.5805 821489.4284 532940.6911 0 0 0 0 0 0 1199252.531 478085.6766 662932.8133 433152.4883 541080.2222 1000019.944 380579.4742 1187272.782 520794.5888 1914108.501 481065.5896 1174870.084 1205802.217 984482.2143 908950.7163 581776.2191 514798.9312 451652.8953 384950.0133 449261.481 1170594.34 1023460.112 1258716.084 528764.609 0 559929.8732 878458.5404 1045987.711 435651.1703 1322449.485 718496.626 816160.6685 1115149.361 805848.4458 409929.5768 1740802.291 995028.4758 403551.1114 452474.7526 0 0 0 2110586.37 324.9199_38.9 C14967 1-2-Bromo-1-(4-chlorophenyl)ethenyl-2-chlorobenzene M-H Unique NA 324.9199 38.9 3 324.9456_45.8 0 0 2670731.131 2590379.085 1635914.858 1190754.172 0 378630.6114 0 1800734.347 895361.149 659308.4544 361809.0021 0 671564.4179 631392.2383 519000.277 464414.8236 492141.0414 689239.3284 622142.8896 1261272.117 477091.5194 496993.3755 1098281.899 1041618.147 0 836166.3933 393409.2783 694986.6219 309773.1532 392859.1134 682913.1244 0 0 1131994.906 898310.2724 1659678.782 0 613359.9282 798539.0528 445306.4715 453932.3308 440069.0682 476051.7555 753560.194 2208177.304 1498740.114 2246580.01 0 4656044.139 2478041.066 942291.0275 986374.7785 0 0 0 0 0 0 0 0 0 0 0 0 0 0 735328.955 0 0 578379.4858 646828.1784 670533.9843 0 0 493573.7114 566461.7982 714670.9783 0 584355.1787 696967.6554 879579.6134 740338.8589 547929.6693 717001.8793 876848.0414 0 670818.5652 489376.6068 626152.6787 561614.9934 713522.2084 766617.013 2210700.334 1814458.282 2533215.552 3931087.541 2203666.898 3615015.318 599241.513 469560.3135 1169389.549 676763.1499 1096892.965 736491.5677 1118788.44 705066.8444 501555.3464 613776.0933 853005.6055 258868.9483 851051.0991 0 0 934440.5231 550728.2527 0 0 484290.05 0 0 0 0 340065.1454 0 0 0 725877.627 417121.8511 0 1783581.825 879002.0112 0 829296.7669 728425.2553 670889.1814 0 0 0 612642.8328 495123.4311 1615932.427 2871032.785 0 1851276.107 1337062.124 2587838.458 865945.3126 0 654287.4915 0 0 0 0 0 0 0 631086.057 848026.1275 0 2355964.139 649435.8655 0 1174514.018 0 1518130.963 0 0 341626.1461 0 0 0 0 0 1825716.052 708699.0745 1473415.03 1867782.033 847785.5571 394905.5033 1047472.241 828653.2203 1167918.318 1039721.509 420588.9084 304511.355 1527356.508 2287341.245 0 0 324.9456_45.8 C14764;C18405 2-Thiophenesulfonamide;Prothiofos 2M-H;M-H2O-H Multiple NA;NA 324.9456 45.8 4;4 325.0635_43.6 0 0 0 0 2708012.01 2712004.876 336571.756 643335.5726 2150492.912 2230828.72 3036962.537 5251472.76 1853517.733 1645794.995 2929122.741 2711626.437 5123715.751 964244.5142 2685133.901 1063967.62 2332329.529 1575365.739 1034117.51 1065919.344 2749103.089 2819892.801 1445279.072 2094707.033 4720831.223 2920163.301 1024616.501 1991439.921 4087412.72 0 512953.6775 1398155.886 2201071.574 1466978.548 401585.5792 3079895.406 1377393.39 1205499.167 0 804463.7746 2528991.652 2746033.525 0 0 0 0 0 0 0 0 1532414.454 0 1827536.365 2271466.978 1431325.665 1446519.461 817320.2064 2797226.573 3225427.45 1856649.874 385878.824 1704859.476 0 2750211.758 0 0 0 4765191.101 0 0 2029880.483 2316434.228 2563645.147 1104619.294 1971899.514 2279191.317 1409395.321 1693193.132 1735824.888 2424334.818 1835858.156 2125169.145 839893.1546 3303126.293 1566179.972 1947889.213 0 2025174.813 3061459.962 3031279.155 0 0 0 0 0 0 0 0 1849118.419 0 1732868.45 1119576.202 2134868.568 1246863.049 1631298.711 3088133.95 2619763.462 0 228321.4402 826007.5058 1919019.862 968599.1581 1783940.378 1604450.186 295563.6681 1479243.436 0 0 1157474.106 1322411.574 5088074.071 1808459.704 0 1238143.097 5720906.321 3570189.621 3992928.888 1722608.88 1473299.977 725578.7296 1785328.17 1692723.395 1635000.248 2284561.915 644510.1748 0 2430391.9 1955024.269 0 0 0 0 0 0 0 0 1506088.188 0 0 707280.8905 603721.2896 1640657.548 761845.4186 0 2053830.995 2054812.922 5635010.841 4782307.669 3027452.238 2406069.312 1413061.559 1107336.556 1218735.381 0 0 2386709.301 3578788.87 590002.1333 616461.0213 3589370.717 1434764.357 3240415.894 2565043.757 228437.2753 617382.8845 4188565.623 1815825.695 1299596.418 1772140.095 531843.3396 2762106.376 1554446.995 1555300.845 0 0 0 0 325.0635_43.6 C14235 Triphenyl phosphate M-H Unique NA 325.0635 43.6 3 325.0751_163.4 0 0 0 0 269830.2704 230901.827 401560.7748 394048.224 102097.1706 0 143553.0836 222817.6166 351042.222 0 147770.3579 0 27175.57212 0 89996.65844 0 0 0 1075671.181 910806.659 217618.7661 224823.9844 365818.5206 0 0 0 0 0 0 0 28553.84859 0 108007.3964 0 0 0 0 230341.7055 0 0 359923.609 256163.5159 19671.20288 0 0 0 0 0 167164.5476 174208.2023 224137.0324 346747.4911 0 0 0 272100.6356 201108.6631 0 229288.6364 411653.5246 0 0 305158.4268 1492311.862 52590.97663 0 0 0 163625.6756 154053.5157 0 0 77838.54785 726142.8473 64728.2298 436451.5084 246664.591 144373.1978 0 0 0 197440.5726 354561.9946 0 0 0 0 359551.54 130838.4578 132391.9348 0 0 0 0 0 0 128539.6611 88714.13271 385768.1034 0 0 0 0 84076.06971 0 172975.2721 0 0 0 0 0 131877.2798 0 0 89537.11422 131235.5288 0 0 0 0 0 126508.134 392691.5701 453214.8525 365751.8889 0 0 0 0 168163.4229 0 0 0 0 0 0 0 0 0 0 631166.2506 110131.4706 0 0 101708.1002 97549.45397 1263737.151 139436.6515 59301.97696 0 0 0 0 420051.3808 188028.3687 425865.7619 0 0 698965.2406 1024248.126 392236.9647 412169.2618 161011.8914 109666.9718 84050.38703 0 360289.004 0 0 0 275537.5805 0 123593.2473 153878.9564 0 0 0 82590.275 0 169600.4734 173066.8968 0 0 0 0 0 0 325.0751_163.4 C15224 Tributyltin chloride;Tri-n-butylchlorotin;Tributylchlorostannane M-H Unique NA 325.0751 163.4 3 325.0789_62.2 1123928.632 571203.6325 729119.773 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 610828.2339 638987.1383 598755.4878 477739.7952 807270.2046 771832.4388 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 860683.9753 473456.1252 449491.4893 766464.098 766874.221 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 697967.8648 763193.7945 377323.6112 426885.2807 776410.377 804206.336 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 0 0 0 0 0 0 0 0 0 0 705613.2833 439591.4129 1035126.118 325.0789_62.2 C04421;C08437;C14324 N-Succinyl-LL-26-diaminoheptanedioate;N-Succinyl-LL-26-diaminopimelate;N-Succinyl-L-26-diaminoheptanedioate;N-Succinyl-L-26-diaminopimelate;Vicine;Diazinon M+Cl;M+Na-2H;M+Na-2H Multiple InChIKey=GLXUWZBUPATPBR-MLWJPKLSSA-N;InChIKey=KGNGTSCIQCLKEH-UHFFFAOYNA-N;InChIKey=FHIVAFMUCKRCQO-UHFFFAOYSA-N 325.0789 62.2 4;4;4 325.1296_236 3234711.24 1646148.787 1982487.32 2100335.498 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 2303509.965 1938352.189 1125902.831 1167488.325 1887918.092 2771799.491 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 1729114.794 1898230.379 1083671.527 0 1424756.865 1498512.77 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 2013333.652 1416279.986 1409236.214 2508321.131 1615194.048 1647956.729 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 1987794.816 1477979.18 2263240.699 2040605.555 325.1296_236 C13235;C15451 Procaterol hydrochloride;Lontermin;Hinokitiol glucoside;beta-Thujaplicin 2-O-beta-D-glucoside M-H;M-H Multiple InChIKey=METKIMKYRPQLGS-UHFFFAOYSA-N;NA 325.1296 236 3;3 325.1618_122.9 0 0 0 0 975442.4678 1026319.027 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 969144.928 919402.705 0 205835.9523 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204865.4479 1053687.452 905058.9192 0 0 0 0 0 0 999343.936 1016475.604 0 0 0 0 144110.0154 0 0 0 0 0 0 0 0 0 0 0 0 0 888507.9748 889517.5327 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 982990.7003 919628.9226 0 0 0 0 0 0 763190.0768 730511.636 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 677720.3265 691011.0581 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 830741.2343 798798.7976 0 0 0 0 0 0 707552.3972 721863.9634 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 654800.1346 694508.2153 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 889104.3659 933299.8648 0 0 0 0 325.1618_122.9 C14886;C15169 16beta-Fluoroandrost-4-ene-317-dione;16alpha-Fluoroandrost-4-ene-317-dione M+Na-2H;M+Na-2H Multiple NA;NA 325.1618 122.9 2;2 325.164_172.9 190422.2991 369906.0846 341778.184 318156.7558 1620823.43 912497.5481 674401.5359 668006.563 374828.8246 78200.57926 597958.5137 1224468.011 1578543.686 169286.941 220519.1954 138645.637 215013.6808 264267.6612 127119.5395 384529.3631 95897.46702 362163.7589 972406.4733 1223196.64 829448.1593 785976.2856 775437.6952 208923.1349 206656.2321 180549.7367 118468.1958 146916.8231 150270.0337 117936.0755 168345.5745 382630.5812 233599.2747 300483.4398 71046.29417 175075.5676 162029.8428 644356.0461 140958.1788 165356.9741 1282451.573 0 274391.4887 325363.7012 257921.5872 259022.9945 222877.0219 214569.876 572659.6364 603456.2375 533610.6051 784100.3795 250272.912 244515.2571 217274.6554 460386.1479 300202.5509 200374.018 526143.4754 2144642.721 216911.4473 226440.8378 648859.0643 1577712.516 248126.7538 176353.3049 206885.9679 198227.5993 487904.2365 476875.6359 194336.2709 190097.628 240381.8768 1718604.399 272687.0679 1092408.233 316952.5898 395018.3441 212498.4959 266227.4888 219781.416 258873.4383 330530.4209 218585.2266 250336.4864 195180.1954 232262.8487 741384.8752 460104.7529 443495.6721 123660.5231 0 276844.5492 2641418.156 0 303164.1155 449597.1432 418870.1732 390878.6295 257322.0617 223753.5524 362699.5792 234162.2803 291694.8598 206490.2817 337989.7029 304745.5621 277205.6018 213014.427 204107.5609 310928.4574 288190.7167 301957.0793 378296.9953 392552.3221 251283.2631 413230.5045 408166.0169 314853.4353 254403.9521 303094.1773 285918.9322 725626.1888 0 489964.1241 282219.4446 422068.0354 327998.7952 318774.1928 470102.8918 319160.6614 226046.4389 590619.6099 271414.6014 303817.0727 379985.1578 394318.2607 308029.6411 0 321042.3597 2828564.54 231496.0918 223732.0627 184070.1031 363082.887 366073.1972 1345518.11 314107.0833 236552.1344 274214.8817 202031.8168 172413.3595 158646.279 1430777.53 281563.2891 1098259.838 189885.7123 155267.6772 438384.4035 2699681.267 162460.0975 1287597.933 245642.1821 331052.4319 333004.2036 149665.2932 1046702.642 213702.4831 155577.5886 188656.1219 909598.5471 161798.2484 261573.2283 397023.3454 349218.8625 192703.7921 192561.47 326901.6298 188803.0849 524178.8197 501575.3959 283436.4226 296908.5459 180763.049 0 212608.3823 160630.795 325.164_172.9 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 2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H Multiple NA;NA;NA;NA;InChIKey=LXBIFEVIBLOUGU-UHFFFAOYNA-N;NA;NA 325.164 172.9 4;4;4;4;4;4;4 325.1826_282.5 3614262.049 2997251.348 1865256.952 2954591.049 1180486.074 2589893.018 1813936.939 3901893.155 2781991.227 2948738.131 2747443.971 2964669.809 2348335.979 2847052.274 2586496.361 2551267.228 3631875.467 2148819.54 2036780.543 3401242.441 1888068.954 1677682.126 3056726.344 2880802.059 1615550.772 3124429.769 3022093.541 2943784.716 1962365.804 3114632.272 2421893.572 3233706.412 2703668.423 4003264.364 3153133.497 4909849.98 3160120.442 1931537.365 1946221.926 1495851.717 1628551.088 1305823.76 2519988.099 1272084.616 1429584.241 1458693.172 2868977.501 2588365.055 651791.6001 1360031.25 1874197.862 3482078.562 1284278.101 1335824.448 1555630.699 2091926.773 1826292.909 2142951.597 1547941.194 1709688.496 2616584.08 2244071.976 2297601.964 4387285.504 2271568.544 2767914.822 3084507.612 3238317.776 2628285.657 2380140.576 2961270.126 3922519.426 3126190.326 2551624.862 2459807.979 1287359.36 2198251.571 2776459.46 1954090.761 2022121.972 1720890.172 1299501.116 3407442.08 2274834.112 2374737.433 2272678.518 2633286.718 2603781.282 2179285.225 1922674.791 2273798.788 3155570.143 2500169.125 2566727.406 3956864.266 3567968.204 3548679.06 2851198.849 3436207.663 2715849.115 1153204.818 2686835.538 1355583.755 2340061.297 4329572.619 2388073.713 1449470.585 1888472.853 3318659.666 2604834.928 2203065.323 3420159.852 1599039.274 1602308.422 2013419.283 1780520.071 2023139.233 2204259.733 2036491.77 2441102.922 1245317.981 2734475.991 2650283.087 2367259.03 1859883.735 2781123.945 2843715.613 2083020.372 2341686.897 2029883.927 2123812.485 2598271.056 3809002.726 3239944.358 2174580.301 1766279.13 1772021.901 2099844.415 2827868.815 3070554.383 2402115.436 2620380.656 3420762.441 3899513.62 3717746.559 4571188.14 3633337.291 4098632.284 1834954.501 2107073.729 2539384.354 2676552.254 2283535.498 2932004.02 2656339.414 2661503.66 2479154.817 2799965.207 2379744.645 3647928.301 2636256.87 3448915.098 3094570.205 3287800.776 2517637.442 3064422.862 2974997.346 4977176.005 3064659.152 1819568.793 1258643.226 1227062.118 2226689.503 1571600.219 1907504.703 1066870.204 1854280.609 1926916.64 2708323.118 1448873.386 1632115.165 1765382.995 1991020.912 1355401.992 2210831.216 1700205.337 1663676.108 2113113.849 1316110.709 2916359.79 2527614.859 325.1826_282.5 C17984 Istamycin AP M+Na-2H Unique NA 325.1826 282.5 4 325.1828_167.2 19913625.94 22018869.48 25600944.03 24932502.12 45763731.4 44703235.79 64931770.31 63515394.91 23163519.61 10037741.16 36586176.78 49976602.01 58008681.81 13442281.74 29769289.76 19999363.14 17084020.65 17700500.71 13400848.92 24714002.35 8978686.238 15311250.77 144674840 124598032.7 42835889.29 42566880.79 59442864.21 14072200.25 12709493.33 15528937.87 12033008.46 10518420.86 16781444.06 8718436.436 16191651.85 14073587.67 19939667.54 17297996.48 8914577.24 14684544.08 12099343.58 39635191.63 9210026.871 13716080.94 57497391.91 57628537.35 20490677.21 19368082.44 22171774.3 19043328.07 14088808.38 13175690.27 32384036.95 32874696.58 34184189.13 57263310.54 19014507.18 11395459.95 11963100.71 43048172.74 37487382.31 13698232.63 37598581.95 57424334.87 12824965.23 13357001.24 56249420.68 175925353.8 18260699.92 12582089.92 17810347.78 10795965.1 31312753.9 30540121.7 17825049.64 13360441.23 21986762.21 99452256.4 19654936.9 64669297.76 42853864.79 28461548.66 16476728.48 25883255.58 12127514.1 35869408.82 54497852.74 17061089.2 16723786.73 11242313.84 13525483.93 61666676.74 28848631.9 28835011.02 11960003.22 11905244.06 17811688.19 134727135.1 32527240.58 31293185.88 22051364.11 22564991.8 60189631.12 16016776.07 18409154.47 19843115.83 13796766.47 23231933.25 15001342.75 22971485.57 14121790.38 14492569.74 17677807.61 12589067.17 14868682.23 27974760.97 24523239.12 39525669.54 23642894.66 27720190.96 20098278.42 19662161.43 15390195.52 13286153.68 13948224.44 15602211.86 76737959.44 64313046.53 79908992.3 15051344.94 19527659.14 26208072.27 23662330.73 37540145.93 16404108.71 16923491.28 38133901.51 18376270.78 24964585.15 19539051.45 16278941.41 16792850.04 27948581.08 29977301.66 134554483.4 26384448.69 20186986.42 20312925.31 23608615.23 23229153.22 154617383 32061095.91 20342969.04 19667164.91 15428381.98 13769750.35 15168119.4 69684185.07 34552305.42 67103164.06 15386928.74 13955788.2 34675690.8 135107678 15909789.04 64690810.87 30014252.76 22022335.26 22546085.19 13287804.53 63274341.89 14026918.09 14513303.63 16668365.24 47707914.26 14980257.96 25282415.2 26177024.69 21101252.06 15138252.05 17174303.26 22688308.86 16963557.38 34383419.7 31525618.67 20549046.28 20930641.03 19573127.59 19981521.35 26508542.18 21454091.68 325.1828_167.2 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 325.1828 167.2 2;2;2 325.2003_81.7 1640468.076 3123226.443 32928736.27 32178265.79 117436.4755 53050.71371 0 0 0 0 0 0 0 0 0 174892.5294 0 0 0 0 247791.2399 0 0 94741.94508 53827.44474 61397.39732 0 0 0 1105553.08 0 0 0 0 0 1621505.387 0 0 76668.09575 0 0 0 116237.8778 410000.589 25863.66797 104286.4965 32031634.85 33508391.62 4006880.68 2815052.224 31660220.42 30978432.19 145306.3558 167147.6196 0 0 0 0 0 0 0 89682.45768 184633.7523 0 86887.92795 80448.39252 52278.56465 0 0 0 0 48582.71612 163106.5268 142361.7331 0 97392.75976 70071.42894 0 193515.8754 0 67146.44316 0 204782.4365 0 84408.80652 0 0 0 0 0 50430.86872 0 155115.9802 170672.0638 30522166.07 29743352.64 2725170.296 3461018.367 32656887.57 34831089.27 572060.7347 561732.0443 0 0 0 0 505016.8341 473950.968 485735.8676 0 0 440751.9542 542753.2027 0 524031.2078 544589.7076 482171.2817 656732.8488 547988.2061 537001.8663 569147.0978 551964.559 489483.1904 516903.0511 585095.148 559070.9903 0 0 494883.4691 593460.0268 509185.0606 557051.5456 0 0 600235.5014 440408.409 0 542356.6638 623086.1299 484518.0283 566537.6162 552934.0793 34046565.65 33386643.35 3477063.471 2749007.906 34138007.08 30265615.12 0 0 0 0 47348.61573 0 0 0 2395313.482 2751091.818 137851.2888 0 0 0 50528.8511 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256989.8964 0 0 0 0 0 0 0 0 0 30164678.72 31936245.66 3031804.11 1783419.259 325.2003_81.7 C14794 23-Dinor-8-iso prostaglandin F2alpha;23-Dinor-8-iso PGF2alpha M-H Unique NA 325.2003 81.7 2 325.2154_217.2 0 1952691.059 1393327.464 1224089.628 0 0 0 0 0 65968.2872 68595.16808 0 0 0 0 0 0 0 0 0 355070.04 1238676.648 0 0 69034.19884 817587.7242 0 0 90673.30255 0 0 0 82721.11114 741995.3112 0 0 0 0 83092.24497 567907.8495 0 0 353055.8545 0 233945.0251 0 1135144.378 1263661.096 1280183.855 692698.9653 1201074.405 901630.8582 0 0 0 0 0 0 0 0 0 0 0 0 1318651.522 0 1015316.358 0 0 0 0 0 0 0 0 1088825.222 522850.4894 0 0 0 0 0 0 0 0 0 0 0 0 0 119116.8582 0 0 33768.26925 1599560.253 1703140.972 1402957.961 1529287.863 1650556.126 1801506.629 0 399332.2212 0 0 0 0 255324.1079 0 833530.463 0 144825.1389 461856.6782 168790.9202 249471.7526 0 0 267378.3607 0 260747.6296 122273.385 276464.4775 0 331674.9771 0 259518.6152 463881.2482 0 0 0 398306.0602 0 423335.6658 0 472446.025 109888.752 335911.1123 0 0 414410.7745 0 408604.6725 0 1823618.317 1763999.664 1974100.12 1507606.737 1075957.699 1247012.035 0 0 0 0 51567.99968 0 0 0 0 0 0 0 0 359188.554 0 0 1031378.368 0 0 0 0 0 351381.1221 0 0 276188.9448 0 0 0 0 0 0 0 0 0 0 0 156742.5808 0 1540568.032 1385307.505 1825700.708 1137699.554 325.2154_217.2 C14208;C15190 Promegestone;12alpha-Methylpregna-49(11)-diene-320-dione M-H;M-H Multiple NA;NA 325.2154 217.2 3;3 325.2366_231.8 449378242.6 345094565.7 311865131 289956261.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342648.4585 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3285974.797 0 0 312824391 304781295.2 286777433.7 235636448.7 390657747 395662604.3 3885445.999 3664808.356 2708013.5 2401739.535 3607839.462 2492808.558 2939369.105 2440068.628 2351668.32 3463875.126 5876402.757 3734751.087 3190597.36 2471921.199 3888517.347 4515594.447 2639261.276 2504204 2552044.291 2450531.399 3699282.763 3939703.457 2486114.653 2763535.185 3022594.168 3023445.178 2533178.789 2656013.43 2626571.739 2702859.427 2921889.187 2590239.173 2423731.204 2575774.651 2585109.674 3566005.01 2547923.075 2550486.69 2647506.355 2479585.959 3576354.742 3546635.934 413958448 403774559.6 238337997.3 285830598.3 389783362.6 370894816 2783600.329 2985043.825 2546429.383 2708156.085 2102842.253 1821750.486 2668820.998 1674314.852 1702543.263 2112376.19 1930985.661 1904088.198 2159914.704 2015939.358 2459781.396 2428349.792 1867395.767 1867002.254 1818554.289 2082423.756 2802659.458 2745044.835 1780980.827 2253557.159 3508486.476 1877965.517 2059872.858 2869128.117 3740706.159 2375593.301 2114878.493 2593669.702 2168812.025 1826557.899 2238540.717 2776767.638 2258610.736 2724768.877 2269153.814 2188707.587 2647061.06 2621561.878 384346476.9 382889327.1 286222466.5 255615686.5 307546874.8 311227419.1 0 0 0 0 5056216.561 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207076.1911 0 0 0 0 0 0 0 0 0 372228667.3 371832129.8 278443942.4 341602499.6 325.2366_231.8 C15140 33-Difluoro-17-methyl-5alpha-androstan-17beta-ol M-H Unique NA 325.2366 231.8 2 325.2732_228.7 2945428.369 3686438.055 2555949.683 2581650.901 242058.7584 233969.7431 439903.4314 247598.7208 378259.0158 183218.3011 192237.5733 201548.6756 292175.9626 229151.2108 200201.2304 320673.2262 220868.573 225251.7649 283247.6061 272206.7782 218540.4483 198661.2487 365991.4465 375944.3889 202697.8439 195933.7776 318051.5649 245348.4796 235612.4316 804751.5642 250947.7078 206944.5071 475548.2829 312141.7338 432088.0941 1135758.266 330818.8603 253332.3057 179706.4105 263171.3707 118403.4718 259347.3259 151538.9878 126949.8583 139956.3892 336136.8083 2702514.486 2983144.578 3077537.11 2040379.052 2828960.95 2987866.536 430938.8717 491432.7261 317988.5909 293541.5777 408754.2311 301179.3003 335191.6799 0 257143.7635 265668.5173 305294.0028 224145.4151 297872.8694 274438.0825 448361.5034 422973.9681 312712.675 276070.3775 431372.3782 255331.962 371445.7577 351597.327 357873.163 402075.4079 265662.9385 366519.6662 291013.0629 248184.8467 431310.519 226255.1907 254075.0884 294415.4823 216971.7184 423523.6452 382314.1051 327502.1072 258452.8154 219935.0524 256103.1508 369148.9278 263452.9083 370857.6853 4050517.448 4238718.199 1642990.385 1739834.194 4132450.566 3137153.626 552466.9479 523711.7945 0 341005.4417 272805.0101 229055.71 340888.8918 317509.3951 208324.1857 272144.8381 222822.1627 257370.0551 226747.3973 256988.7703 227528.4899 297289.6498 253825.2727 222402.583 265459.8679 266107.5525 413746.9495 530258.7778 239154.5521 275418.2257 615772.6994 200676.0138 0 0 449665.9683 240062.8089 201934.7529 304740.9356 330647.9005 294038.7397 218281.711 277155.0276 388478.7197 385753.1167 418843.7189 285723.3195 524740.5556 0 3176408.47 3184340.94 2327607.28 2236496.258 2060614.498 1919246.858 0 399655.2807 174061.603 97471.00906 545777.6067 129000.8788 267603.2313 175644.2462 463942.3479 491110.3136 509512.0914 163471.6979 157502.5827 150948.1336 239858.07 370847.8581 144936.6384 115588.8723 0 164985.397 303435.4276 0 97743.71444 159363.6126 265380.2833 180448.8358 0 181191.0981 0 313713.9327 0 82385.15049 189793.2943 95099.11722 91161.77984 267840.9272 99065.78272 247881.0743 0 2767042.106 2524762.115 2659561.486 3501272.149 325.2732_228.7 C02117 2-Oxophytanate;2-Oxophytanic acid M-H Unique NA 325.2732 228.7 3 325.2897_165.2 0 0 0 0 270887.1273 239402.4473 395124.906 354345.0408 62285.50367 0 199506.9336 283052.8938 364457.4633 0 145162.05 129283.216 0 0 0 97677.68761 0 0 1041017.804 892415.2593 271360.1625 243531.3628 402503.1331 0 0 0 0 0 0 0 0 0 0 23530.71266 0 0 0 202332.1968 120296.626 0 326026.3734 309412.7379 0 0 0 0 0 0 164266.8199 167484.0957 188674.096 334651.2912 0 0 0 246392.4096 173001.9913 0 200518.2727 0 0 0 321778.7994 1412686.391 56643.62513 0 0 0 170627.1579 157565.2352 53147.45554 0 75790.04192 716812.0758 61063.90585 375377.9224 258803.8624 0 0 100183.5935 0 197278.9701 330461.4452 53873.83332 0 0 0 394173.9428 157820.0689 155815.2866 0 0 0 966790.4862 0 0 0 155306.9299 0 0 0 0 0 0 0 0 0 311046.4607 0 521125.4765 0 102986.7222 116038.8449 207608.6626 89911.79417 100760.4655 0 0 0 0 0 0 306632.6297 0 454559.4775 0 0 88559.93213 0 140177.5065 0 0 0 0 129592.1063 0 0 0 0 0 0 0 0 0 0 82431.47932 1118129.041 150626.3409 0 0 0 0 0 404903.7778 176061.1333 417663.9036 0 0 175044.3773 980696.5327 55088.82993 375390.6747 0 91984.47027 74648.59733 0 395329.5949 0 0 0 240982.6351 0 0 140943.2034 0 0 0 94235.20027 0 148116.9302 150329.9983 62237.44878 0 0 0 0 0 325.2897_165.2 C14979 3beta-Cyclopentyl-5alpha-androstan-17beta-ol M-H2O-H Unique NA 325.2897 165.2 4 325.3434_235.8 2392899.358 1639901.107 1630745.944 1419836.27 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 1640300.331 1564067.115 1467744.304 954530.8739 1819421.938 1861813.538 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 0 0 909836.5517 1225874.28 1478937.671 1688295.263 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 1680660.022 1444186.903 1043718.364 1078671.72 1509210.887 1586050.718 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 1684132.578 1597817.759 1338190.941 1601798.825 325.3434_235.8 - - - - - 325.3434 235.8 4 325.6657_172.9 0 0 178050.7092 704436.4977 364248.9417 342518.352 171707.2803 244977.4053 156899.3452 61544.38412 270864.8883 503162.445 571612.8402 74234.54247 107497.3893 77368.30199 69250.34113 59219.23026 77465.66472 137292.5829 52410.44049 105250.8957 371970.3008 466682.7779 358120.5909 340729.5182 294234.1422 49893.86162 62507.55998 54314.23928 28505.96663 519879.1296 43824.36845 179271.5938 49944.46823 53516.63504 69504.47434 104248.1147 66080.82694 55457.28865 74614.64214 227926.8271 67202.42351 42633.46282 505516.7527 502793.8969 154859.6786 109577.2111 157092.9705 126655.9392 541890.6569 0 188816.4963 195511.8211 184369.8649 262553.6601 72098.76653 246308.3673 244261.6572 137158.3778 103831.9436 81013.13895 161665.3752 673225.4705 218207.544 220764.6916 215029.1046 534956.5512 70491.89781 203273.1239 217884.0939 141914.0402 162689.48 151475.0821 144617.5708 75456.23394 117011.0356 553736.267 79645.39721 325746.6274 93999.24518 132286.7856 286690.1433 81593.01899 75841.97471 98598.37338 107302.2264 76527.86426 78621.98448 74320.23658 60691.72893 236460.3269 131390.0306 135346.8727 0 1111935.583 596320.0184 855837.2542 162584.5073 554201.3513 266411.842 122067.2064 132537.1142 415446.6579 81442.06096 87740.92243 195699.1261 436133.2503 74298.94587 148461.1012 57501.6295 497932.9318 321185.7686 96801.45007 212239.5187 73575.75305 148416.6946 88054.94037 108001.4232 229749.9835 90432.27818 102692.194 74498.77547 76664.12474 95176.90947 218799.0045 212519.703 70666.59361 165282.7355 62262.12028 98288.0131 92414.186 110777.8915 85215.5627 345286.9096 278011.4742 173642.2736 64804.92546 32805.75759 76331.60406 82305.87461 91316.70917 271734.2874 135010.6663 844909.5357 74520.07328 511509.6533 82987.35118 86162.86103 79450.82465 460903.5572 55850.63181 78033.1008 24410.15065 448295.5139 38510.45613 219840.9593 583369.6331 57296.79396 408679.4718 144459.5702 259523.9062 124976.3444 1057665.916 34716.18885 480046.1221 45149.75034 88373.26495 90665.39154 163979.9154 378978.5163 20311.44393 0 34442.73219 316085.8793 429360.6982 54651.43381 89926.59457 116625.6635 300645.3817 32582.41865 75327.27184 201297.5444 173782.7454 136495.0514 59809.54186 51447.48566 339451.9801 211942.148 103133.3389 430045.6121 325.6657_172.9 - - - - - 325.6657 172.9 4 325.8868_153.9 781574.2883 0 369055.5628 296056.297 407039.659 462041.222 766916.2677 687992.7427 638848.703 441210.1241 298103.0728 494922.2822 293416.3126 625315.7191 632485.7165 413233.7459 600265.0129 711106.046 539715.3014 643959.3602 643570.067 397396.3112 650001.4373 635111.0767 315557.001 295254.0235 641284.154 514250.173 536219.078 381019.6334 606961.2673 539115.0896 533413.2835 636802.1332 576667.6678 455445.8955 615608.107 542751.3761 600657.1897 603013.9582 564531.1959 374178.7844 217774.7967 470878.3829 456500.9006 438611.9527 232681.6354 215664.7866 0 245417.7085 177653.1554 217756.9379 552399.7119 664320.2893 545566.3532 599129.1274 509228.1725 752646.8468 643035.3148 620403.4856 784286.9607 689762.607 456600.6944 468353.1159 597138.5711 742093.8903 623994.6261 443228.0486 478979.8556 600163.1551 563303.0063 518078.6283 770931.3009 789439.759 515590.1675 381802.4885 392153.0275 508859.0792 508247.9341 451682.1625 505338.0062 502317.3149 519823.2403 526833.1834 572864.0464 451690.3016 518147.2804 570634.6233 598342.1057 481472.9168 682374.0158 577464.4432 458669.8114 540909.3361 192606.9223 218756.2856 208745.8221 195900.6639 195385.1832 213073.3127 564852.9066 724515.7033 507055.527 496724.952 576253.0879 524263.5455 658028.5102 630489.9167 373299.4047 462279.4403 466805.1256 518389.2263 471857.0991 378399.5203 672349.3124 614864.6928 686582.6729 545405.1341 569113.6466 551792.9691 872573.3055 838973.0644 656004.2494 664261.7665 535012.6621 486897.7403 627670.4924 532577.7196 331182.5962 398045.1012 554307.1659 557235.6468 505699.0332 613150.5719 500787.5561 572534.0284 590294.5349 628294.0473 550406.673 589321.2129 573282.3598 570798.2927 208891.8271 229953.5063 182545.9788 282331.1727 291605.2811 274874.7138 689656.1066 710220.1511 561531.6142 728607.8323 698975.7462 736792.0983 639066.3873 609678.7027 601621.4812 546233.1342 660224.6899 647665.2778 538518.8497 529605.5311 533485.2313 474787.362 495226.2994 606869.0546 658341.7192 776091.4664 813474.0958 372545.0677 263692.5856 447024.4074 587061.4646 437070.9294 235064.6768 316271.5612 464680.8217 557101.111 508681.9425 469680.3955 497101.797 526708.6956 515266.3892 516775.4229 337697.2384 532332.4204 539545.1698 211837.6805 0 267746.799 394454.0121 325.8868_153.9 - - - - - 325.8868 153.9 4 326.062_20.9 866549.8822 0 0 0 5981878.829 5835633.618 1972295.545 803260.3203 6225307.878 2324837.499 3047272.67 6130082.442 5731564.857 2688353.318 1823648.106 2317046.26 2375326.046 336121.9357 2743307.969 307453.1256 3906084.603 1536564.473 2642369.688 4069809.661 5610680.505 5238769.335 1743463.848 4706067.746 2063460.482 5387329.667 2660959.691 4216635.875 5024343.001 2367200.012 2288254.79 7552025.262 12071054.34 3032305.858 1331477.436 3548060.605 1338684.414 3944655.342 2171936.092 1275430.405 5311145.17 5352212.648 0 0 0 628788.5629 787870.3437 884559.6384 1843217.296 1848118.15 2704660.791 1585844.904 1930422.301 2312187.38 2931522.175 7124151.788 1487599.721 3170633.742 4087149.054 2525194.728 1689985.305 1552459.596 1652596.022 3097715.613 5396079.285 6242831.918 1728774.107 6756656.428 1768569.753 1791250.237 10308462.83 2756319.792 2294481.449 2292584.747 3056025.995 6931284.419 2735409.277 2195764.43 4827598.25 9131983.539 1628597.517 8446294.591 3932701.207 2575963.481 2285482.253 4986489.152 2258405.897 5112817.144 4065412.241 4377288.688 526688.3643 508295.1518 1047932.59 1643659.431 1229533.257 1302007.964 1905078.549 1923571.439 4701067.646 2995979.928 5996126.655 1673738.439 2787830.203 1587969.141 1954932.46 15854361.97 4410586.349 1545963.9 6228187.092 2526539.286 3520383.214 2326429.656 2501576.329 3473590.621 2360586.812 2703036.463 2099285.066 1887217.006 2459222.486 3294240.818 5829025.638 3662615.815 2535470.936 3422719.002 5989660.685 4817447.783 3342840.523 2559420.576 7201798.631 2412012.214 5541705.176 2554734.497 2731632.669 2419041.625 1907794.191 3051787.589 3761843.03 3703276.992 1429765.234 1547743.937 1095702.816 91489.33785 44436.94099 0 1341916.234 1170291.421 4319152.343 1516325.645 1448942.422 3147390.744 3650249.996 2922873.271 2814474.259 2461684.424 2682293.682 7388436.793 5023508.835 4546196.265 7313088.093 3042412.266 2516343.79 6459063.421 1479530.077 1099830.275 1133696.967 4269353.703 4097027.375 1707397.335 1103103.35 6023211.397 4653481.994 10945641.4 4401858.607 2707091.153 4644383.361 5858396.647 5018142.74 6037130.016 2603501.794 5038950.914 5684189.145 3877702.307 3958057.799 808834.5929 0 86135.56421 1874026.088 326.062_20.9 C01081 Thiamin monophosphate;Thiamine monophosphate;Thiamin phosphate;Thiamine phosphate;TMP M-H2O-H Unique InChIKey=HZSAJDVWZRBGIF-UHFFFAOYSA-N 326.062 20.9 2 326.0864_21 16227215.03 0 7817105.028 7457949.671 468930.1469 386839.2243 0 0 152742645.9 500772.2744 0 1840011.157 11743642.49 0 0 0 0 0 0 5930129.426 961144.0462 1946081.412 0 0 130212.0009 67413.8506 27628373.23 0 0 0 0 0 7234517.644 0 0 0 0 1569305.458 226044.7505 0 0 6520138.119 0 0 351617.2435 164048.3338 5662745.105 6155570.068 969851.387 3709046.487 26620037.09 24299169.1 0 0 1009655.217 0 33497860.73 0 0 0 0 0 0 0 0 0 0 26079273.5 70451689.18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13119038.69 0 10527298.89 2629760.022 17743930.29 0 957575.3795 2296743.627 0 1014309.113 1092338.529 14685603.16 19101133.75 3147638.761 1978512.388 5140668.764 5277371.921 1555187.278 1524496.65 4007316.725 3650124.353 1402913.726 0 2319145.144 0 1576466.676 151380908.5 14353372.97 0 0 0 1799430.004 1774795.119 0 1736138.131 3114507.662 1481251.279 1540909.104 1522707.163 1602563.787 1403715.055 4304975.765 4226074.36 1367131.074 4877864.784 0 0 2756153.408 1858863.28 1483844.22 1272564.177 0 1262106.615 1677806.527 1611579.577 0 1251754.863 1801164.947 1797221.17 4088579.083 3769579.726 2101405.594 0 12809547.99 16881759.17 0 0 0 0 0 0 0 0 0 742301.742 0 0 0 0 2195053.31 0 0 5545556.032 46228471.73 0 0 903502.3029 0 5022445.426 0 307258.5558 2454452.478 3691286.17 28003932.91 0 11602470.63 0 9607076.191 0 0 69934891.24 1564008.275 0 0 12738234.96 16147088.11 0 59876835.34 326.0864_21 C11235 Diclobutrazol M-H Unique NA 326.0864 21 2 326.1643_123.4 0 0 0 0 142700.3853 158946.7241 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 113671.8327 112671.4477 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181646.9315 141139.2196 0 0 0 0 0 0 206531.4035 206939.8109 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139186.4269 160550.3603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195857.9607 185211.2015 0 0 0 0 0 0 121928.9653 117768.8947 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 117909.5967 109574.069 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 115028.8205 113220.8276 0 0 0 0 0 0 160814.1215 198967.262 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176705.6844 170297.1753 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221386.1652 236960.5663 0 0 0 0 326.1643_123.4 - - - - - 326.1643 123.4 4 326.1819_169.4 95453.93039 38039.63266 21499.4187 149070.4533 0 27376.75602 0 10769.58435 0 0 0 75596.26636 0 0 0 0 0 0 0 0 0 0 0 0 19123.80349 0 0 0 0 0 0 0 14790.92041 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20635.60893 0 0 18800.29171 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 55953.91164 0 0 0 0 0 0 0 0 0 0 0 0 89191.03293 12594.93024 0 0 0 0 0 0 0 0 0 0 0 0 0 26319.09346 0 14135.6472 136429.803 9595.968309 9917.190128 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23696.70552 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 117534.0045 0 0 18382.11692 0 0 0 0 0 0 0 0 0 0 0 0 0 13284.89445 0 0 0 0 18424.06798 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189739.4733 51475.57984 62720.70324 326.1819_169.4 C18539 Sethoxydim M-H Unique NA 326.1819 169.4 3 326.1861_173 3250579.383 4349767.275 4509193.799 4625101.062 9185423.748 8991744.694 13181612.68 12776146.1 4831218.777 2976837.045 7362517.128 10341171.69 11642906.38 3423439.985 6262972.511 4094078.16 3805554.883 3451091.879 2960714.121 5151992.372 2300786.235 3399990.785 26785157.96 23124847.78 8251443.93 8318906.849 11678076.32 3033947.213 3018790.859 2859817.758 2810711.156 2543243.201 3406136.779 2433390.922 3333241.723 2900219.126 4206692.418 3257453.86 1794142.537 2558492.189 2403100.154 7559323.014 1970420.063 2433905.695 11169940.72 11238547.35 3732685.017 3578928.311 4007399.207 3622737.299 2639197.743 2577708.81 6313612.536 6412268.534 6740938.739 10914415.66 3960215.131 2568119.666 2688913.654 8567661.3 7452827.741 2892128.924 7488414.063 11308612.69 2576980.744 2891393.901 10855066.65 33441179.81 3946660.215 2710782.81 3717911.109 2468115.071 6195652.689 6132180.395 3710060.845 2752491.584 4484045.397 18770887.61 4110360.078 12593101.25 8332483.271 5522751.547 3501444.862 5249079.996 2669909.001 7076800.722 10330375.16 3634295.571 3401479.485 2537248.057 3019342.98 11907801.49 5850408.406 5807619.236 2517030.805 2516914.732 3551840.131 25443594.75 5862549.321 5919564.045 4429347.162 4530187.288 11433621.38 3354892.038 3422550.683 3882510.227 3005643.128 4685761.87 2843972.507 4617264.528 3099603.143 3168703.361 3642063.4 2727402.987 3260030.041 5281979.323 4364388.468 7986350.628 4949263.198 5405857.963 4578271.458 4462278.833 3620028.792 2925623.199 2864452.296 3561152.147 14974696.94 12796859.31 15123339.45 3136166.057 3632282.158 5106002.228 4700773.808 7271601.143 3351567.894 3641351.94 7680388.196 3830852.77 4937384.214 3831534.253 3807401.903 3664161.294 5460488.496 5702292.294 25810630.15 5450278.12 4033374.192 4074539.367 4774286.444 4698276.187 28846925.15 6453293.196 4189251.65 4193166.454 3379094.78 2933069.257 3151629.257 13516543.31 6784980.535 12958216.88 3240398.233 2824895.391 7036189.044 25918306.51 3341363.725 12580133.31 6220690.547 4614313.575 4760813.962 2679156.32 12460590.3 2878771.498 2980052.995 3352746.219 9282497.081 3034600.466 5028584.022 5204334.638 4242632.316 3064653.239 3384445.543 4548319.66 3381858.474 6760581.411 6106105.697 4077150.798 4168159.214 3902026.57 3761385.739 5321207.886 4156675.993 326.1861_173 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_[-0];M_[-0];M_[-0] Multiple NA;NA;NA 326.1861 173 2;2;2 326.2034_72.7 356800.6482 742350.8026 5750981.317 5860711.574 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 308604.2551 0 0 0 0 0 0 0 0 0 0 5544194.557 5359615.329 599293.608 251908.4959 5989101.639 5796227.753 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 4954039.751 4772976.109 87096.62361 93720.81576 5021064.34 5141147.006 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 0 0 0 0 0 0 0 0 0 5050558.874 5489122.865 126538.6747 844509.4097 5912429.465 5958675.909 0 0 0 0 0 0 0 0 562908.2253 718168.3584 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6077287.242 5563315.282 820317.142 634430.8137 326.2034_72.7 C14794 23-Dinor-8-iso prostaglandin F2alpha;23-Dinor-8-iso PGF2alpha M_[-0] Unique NA 326.2034 72.7 2 326.2143_176.5 0 433374.9903 346724.2478 359429.4853 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365814.9688 390072.3403 498977.7381 366150.042 445855.0815 452329.8081 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376052.0436 481989.5961 342191.2907 314834.6742 344859.9147 328245.4004 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 0 0 0 0 448582.3016 325649.7852 343549.3653 313290.3721 427329.6774 392733.3317 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342790.3489 475196.784 0 382374.0998 326.2143_176.5 C06863;C15177 Butorphanol;17-Methylandrosta-24-dieno23-disoxazol-17beta-ol M-H;M-H Multiple InChIKey=IFKLAQQSCNILHL-QHAWAJNXSA-N;NA 326.2143 176.5 3;3 326.2399_236.9 90219643.73 69553786.83 63404735.34 59216903.62 154891.1414 221741.797 140863.9334 0 307877.5573 197419.1883 75642.13145 0 55113.21922 154602.8374 151878.044 131777.4875 94267.34018 88816.72838 0 152959.6326 102531.543 149356.2167 187028.9675 899476.3884 184944.9779 198275.1309 95682.20819 132531.0502 72032.05254 168003.4647 126085.0848 117469.5354 102529.7491 112683.6887 92776.61618 175054.2279 95369.81477 92245.11169 122983.7023 83043.72861 173496.1048 202112.5215 206543.6903 1091070.685 167498.8686 166814.3708 61737489.57 61291247.99 57786958.97 45966113.91 78250522.19 78615667.72 865369.7628 857080.1403 621923.6265 829933.1405 789804.3963 921467.5587 758291.7202 700215.8425 1025126.656 795562.8038 1297072.542 728578.1826 739497.2255 742155.7581 836494.2704 838914.2765 0 711777.4903 656319.1939 615410.629 845595.1548 853307.9661 826056.5504 687064.4705 659709.0269 724901.3026 598892.3258 0 735469.6396 651175.6377 676722.627 847180.4151 607414.0701 757990.8934 1020874.712 777078.4517 790848.9447 2604124.675 646736.0162 0 797738.0728 815487.631 77236074.4 77262199.37 45772729.63 54354927.42 74088451.43 72835912.12 587583.0688 576774.7149 658707.3521 547021.1782 753005.154 0 487593.9528 340818.8608 1003036.815 720021.6071 911158.3629 519811.9512 0 1136791.718 632188.7879 473079.2072 963663.8478 0 376307.2446 485300.4651 595693.7327 562999.804 817389.0466 524671.8534 726641.7747 396195.491 1099726.9 554760.5713 713211.9697 539565.5387 1676497.099 542862.3145 613342.1746 836364.2287 451806.7029 517376.3611 0 595575.0885 588468.1638 400560.0648 526758.2776 518225.8177 73838815.4 73915396.87 56401406.4 44303838.34 55385429 54785796.73 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 65547153.6 66364694.06 48319417.22 60236694.77 326.2399_236.9 - - - - - 326.2399 236.9 4 326.4855_20 0 0 0 0 316597.8609 0 510731.9028 354950.6748 1117649.769 0 454922.7684 0 788235.5019 27515.13308 226789.9851 0 2748140.209 343050.3162 0 0 0 353597.8598 246500.5729 430743.393 303565.7715 0 0 0 194952.155 1951529.082 41962.69918 1095607.966 0 1103623.861 862546.9698 582005.0535 0 590520.8286 491123.2995 310388.8305 385213.6156 936112.8617 901032.7454 393014.792 1798727.611 0 0 0 0 0 0 0 165212.087 455968.9831 165962.5039 135092.8164 142337.075 574079.5166 140951.5397 807357.5425 208725.517 292681.9864 138131.2882 1669515.191 441564.1712 459336.7393 152927.5936 136971.4642 129704.0807 233674.5978 372763.5819 156572.522 399138.9108 121482.0654 612227.9871 539829.6962 151249.5781 146936.6353 678743.4528 1122647.924 146717.7638 1182879.625 390119.2518 1088982.087 436631.7437 2190997.914 155784.9752 141024.1712 156036.4169 1075865.751 975828.4084 158340.7569 778217.9827 128316.9169 0 0 0 1662563.897 522211.9936 0 585785.4104 92944.02983 196133.3966 112273.8045 302585.1709 135503.4495 134409.2413 129590.9291 109235.4374 0 112140.1229 109869.5995 1272276.07 406684.3148 498281.3456 1900903.248 365106.8769 1015224.602 123955.6741 809966.0705 94376.56793 95539.67994 471333.7856 698759.9367 699111.8822 103971.1074 122235.9682 644507.5073 1547026.522 154616.1979 1069084.239 134720.7523 1040989.246 135593.8083 1319228.827 115953.7605 405356.9891 113490.9667 121589.4281 109136.0014 1355058.371 77501.33512 0 0 0 628278.3205 0 0 39333.1003 137029.983 549064.007 68928.22558 242365.8306 80557.93108 71787.14282 669105.4608 402943.0323 135385.2282 1071994.122 734858.5327 382652.5489 777851.2893 359565.5773 796979.5783 575583.5691 975952.1173 59948.89024 804996.1551 70739.00815 315360.683 470655.0295 182456.1263 489525.8406 517987.1176 77632.87269 102980.4541 50857.18244 279881.6954 342916.5687 813567.5075 1928112.279 777046.1221 267494.0664 1382915.883 63352.45956 1165579.792 313709.5165 0 0 0 37844.0809 326.4855_20 - - - - - 326.4855 20 4 326.7533_28.6 618592.286 671713.7157 456816.7902 375336.2758 0 419902.3512 0 109073.866 0 389085.6905 583292.7464 0 293833.6149 0 77524.84626 782570.5339 458562.3543 325040.3319 895713.4307 212565.7075 0 604742.5197 71804.11311 299151.2806 0 0 0 306382.4092 0 79210.47627 0 0 411819.9643 591112.9734 76726.46279 0 364233.9287 0 346678.351 0 280647.2765 0 0 0 580996.5634 0 869656.6193 375907.3802 514947.0796 0 246921.5526 0 342506.0451 0 978872.1478 0 111448.1463 0 545685.6019 220073.7517 0 0 0 0 356618.963 664318.8173 72382.75225 0 548918.927 410584.9743 0 0 0 0 0 707505.6736 223560.454 0 496542.5372 0 602576.9524 0 365829.7429 0 0 643587.7145 759520.6979 696717.3879 703392.6397 0 0 454304.3969 0 0 183189.7196 342765.2168 287550.4052 508293.7077 354397.2418 342246.0205 308680.7534 0 230416.9309 0 61045.30012 245835.4151 0 320990.0842 0 946091.0181 0 0 0 0 1068854.019 0 86958.33727 174475.8689 0 483747.3059 122636.3702 0 0 600084.005 0 160868.5163 620510.447 225027.2897 527826.5167 405440.89 802879.201 0 0 853404.6018 0 456060.7586 0 0 0 464412.2165 359247.5875 0 444283.9284 419202.8716 268309.8213 1004611.302 301904.0701 624954.9911 0 0 0 0 662178.4031 0 0 0 0 603062.6174 0 110757.8147 0 576184.0539 0 719656.5119 0 187637.921 0 156028.2361 0 182755.2909 119536.9097 0 0 0 0 448822.6688 0 211240.6364 0 207019.4044 336149.2136 131407.2248 378899.8469 0 318944.7086 312189.3532 0 0 494562.1983 0 0 326.7533_28.6 - - - - - 326.7533 28.6 4 326.7577_26.1 148552243.9 73273744.97 78109812.72 84655495.41 101419930.9 99664503.34 252305714.4 272808233 123609132.8 256417153.1 221366413.2 219775084 207603885.7 265627322.5 240239182.3 268251206.4 241191283.4 240511493.1 269059177.4 209230099.4 255884183 207737663.7 214140674.9 189728723.3 157199598.9 132457066.7 233464371.3 245402954.1 266763664.9 140803299.3 262439481.5 258789001.5 241951739.1 250012797.1 242794336.1 116452778.8 248498194.8 187879037.6 246901212.5 232033780.4 257607812.8 246433919.1 237092668.8 185725412 90436594.46 95683971.51 84850790.16 78986628.65 70434767.73 19094472.82 24184840.95 25390201.61 164921631.4 192916785 225652596.3 243615187 235379197.2 235249595.7 247291103.4 232861987.8 229011475.4 229027301.9 216258817.6 229166459.7 231623142 206455536.6 225337763.4 205613196.2 226178135.2 221335912.4 234126849.4 250675263 191756410.1 163889232 237128177.9 233761875.3 229851920.2 210121740.4 206820479.3 212346314.3 252652330.7 239020693.4 221920599.9 236425729.4 238913539.3 221430262 245151570.3 237902204.9 230790139.1 256975446.9 222431793.7 224334529.6 184265462.2 177464533.4 15972092.38 16933172.6 15139755.15 8855088.25 27626993.21 25063461.27 184396216.4 176145588.3 212217280.3 222158477.4 207205723.3 220501438.7 232823268.5 266845206.4 270577808.8 152540347.3 217656102.1 220549644.8 199192118.3 224955919 211551712.4 239308741.6 237812293.4 245681340.5 233197112.1 217906965.6 193984992.8 185773466.7 235439455.5 220078346.5 230664461 221884988.2 233382467.2 228000210.2 220715054.5 209269718 243890191.2 238977172.8 224952519.9 251453889.6 255669365.9 217655205.6 257794352.8 253731681.4 220258932.2 238732635.1 170447165 187040058.6 22477538.23 24355991.8 18386476.93 32590372.67 39022645.87 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2723965.065 1929217.434 2303997.346 1366252.425 1855374.069 729790.5679 2694374.63 4774070.424 0 4461336.22 2123217.725 3129577.81 0 3241536.683 2255535.927 2347513.114 2352699.582 0 0 6942776.802 1894601.989 4006242.003 2673190.226 4077744.924 7219028.028 2389644.867 2317562.137 9023369.333 5356000.951 0 0 0 0 0 2011451.591 3691764.836 0 0 4400121.329 0 0 4419139.275 0 2202433.321 0 0 5247123.575 0 0 0 0 0 0 0 2477997.462 6737080.417 1291810.031 2614038.319 0 534258.7855 0 6131580.146 0 4609137.985 0 0 0 0 3005058.246 0 2220590.015 5771406.113 3128053.055 0 0 5128112.85 3812653.166 2383822.293 2389491.179 0 0 2231652.476 0 2740595.552 0 0 0 0 0 3806605.375 2636318.481 0 3050097.583 0 2660076.646 3472100.405 3436758.248 0 3032621.49 0 2281662.21 0 2961115.202 15194052.82 4022732.872 0 2676274.14 1923204.96 9622458.68 6996174.105 2040874.367 2393442.873 0 0 0 2855463.407 0 3348877.761 0 0 0 2730836.94 0 3848897.38 3629612.166 0 0 0 0 5673616.686 0 0 0 3915903.52 0 0 1948059.231 5772217.508 6486985.6 6884536.056 6721446.296 0 4640093.465 2185195.596 2903649.404 2076148.777 0 0 3749064.834 10166387.89 500215.9699 2599620.485 2756561.547 2619266.679 0 2508622.574 2406475.263 0 1288326.62 0 4473353.008 1938837.039 4049863.519 0 5627309.478 0 0 0 3699460.127 937287.5168 326.9824_25.6 - - - - - 326.9824 25.6 4 327.066_20.5 0 0 0 0 953118.9102 945925.787 0 0 3758379.622 204961.5523 194048.1306 808529.2358 878358.9876 187442.9772 0 52463.83033 80749.56601 0 116940.4242 0 355358.3792 0 99181.39572 461162.5227 660044.3347 969768.109 0 614613.2823 0 787949.1224 73289.66248 384789.6322 645859.9286 0 0 1131066.657 2131706.442 45906.06555 0 265241.6213 0 447389.403 82415.18795 0 1082326.007 675405.8504 0 0 0 0 0 0 0 0 0 0 0 100277.5708 0 1240202.329 0 343994.0268 561789.2668 24151.18369 0 0 0 460967.0633 2153221.121 1141482.427 0 1133404.747 0 0 1983921.376 154046.9234 45410.67667 43669.31951 354614.1556 1284160.565 172646.2925 138113.3357 750492.8669 2080431.486 0 1771611.581 559771.8271 0 41795.57847 972448.5815 0 672306.0435 563749.0008 603340.8322 0 0 0 0 0 0 245806.8205 230689.0007 444851.7501 321967.6335 533378.2661 221246.5326 292646.8445 223639.8421 257779.6727 6498353.722 404862.7481 217186.9846 520097.8927 295454.2595 338465.0242 288296.4861 277112.7578 345865.9652 276132.5222 285210.419 240614.2015 231608.8947 261359.46 338324.5273 470939.3107 347771.3184 289717.8457 325802.1164 506778.6125 437892.4735 332810.2067 301862.5363 641167.979 274978.2866 461584.0226 282993.451 304924.4667 276331.9196 231529.0997 318098.3867 362837.983 361951.7722 0 0 0 0 0 0 0 0 651289.9877 0 0 220934.3144 363818.2156 88515.31664 0 159263.9356 52345.76483 1547019.097 938452.3577 695873.2428 1477760.464 239016.2673 452425.7696 1051623.499 0 0 0 563541.7584 463737.0118 0 0 908517.1443 666660.7204 2324941.681 512143.7536 45020.05013 851720.9771 1058350.17 658042.631 1280867.837 55201.5232 2346462.062 842097.3311 489599.1842 188869.4212 0 0 0 0 327.066_20.5 C18527 Fluazifop M_[-0] Unique NA 327.066 20.5 2 327.0897_20.5 825444.1476 0 177373.0094 0 0 0 0 0 22130787.79 33036.68824 0 45088.87238 316797.9433 0 0 0 0 0 0 148701.5049 24894.94043 57607.21564 0 0 0 0 1273542.397 0 0 0 0 0 324695.1954 0 0 0 0 42114.9674 0 0 0 342348.8998 0 0 0 0 0 0 0 0 6366209.776 0 0 0 0 0 1418329.796 0 0 0 0 0 0 0 0 0 0 1115379.17 3741947.94 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1011985.583 0 630791.8824 88393.70114 0 0 0 139745.1799 2093097.815 0 0 1477602.039 1463449.362 0 248828.0418 536393.2851 487449.5682 162512.8277 234848.9899 434232.2252 313377.5628 0 0 301670.8314 0 175323.1976 22006897.76 1666490.097 0 0 0 191297.6924 211986.6273 0 194087.4852 334764.7201 200970.5963 0 338115.9006 161078.7724 139191.8417 389288.9074 362608.0022 0 426967.7022 0 0 374089.0723 215640.3487 0 0 0 0 181968.8113 270627.8053 0 0 194302.0846 210478.9003 519774.8813 542050.9671 0 0 1172697.304 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187477.0402 0 0 800174.1859 3119607.388 0 0 151565.2194 0 832768.6709 0 0 472767.9191 501977.2845 1615655.853 0 1841475.998 0 1495861.665 0 0 7359291.331 166287.168 0 0 2067401.207 1946353.698 0 5791652.914 327.0897_20.5 C11235 Diclobutrazol M_[-0] Unique NA 327.0897 20.5 2 327.1238_224.2 0 5122140.519 3882922.93 3086691.67 0 0 0 355017.9413 0 66751.67419 0 85617.12696 100055.5728 120590.4104 155990.4227 49162.5402 67183.27335 0 184839.9543 0 0 0 0 0 73520.74762 74944.32294 253331.8616 0 115423.2531 0 0 0 0 206624.1806 20051.29871 0 0 0 262753.8446 0 152189.8289 40432.43376 0 279763.6931 74251.44371 129872.1559 3687722.649 3591713.394 4226354.961 1927309.006 3698647.925 6076944.996 0 0 0 0 280337.956 0 941571.7582 575368.5254 0 0 0 318190.9043 251877.8786 328034.1185 437128.6377 376922.3657 0 0 0 347927.7424 364054.473 366072.5022 0 312724.8173 251579.3843 0 0 255026.023 244914.5898 310583.4799 251228.0662 275641.5205 257027.9685 252655.572 259135.5618 329828.7106 360175.4671 264233.1432 390087.8065 258196.4008 303160.387 381535.5445 3761516.835 3874805.254 2538014.499 4312170.174 2285175.1 3371542.954 0 0 0 0 0 0 0 0 0 0 59114.52737 0 0 0 58790.36219 0 0 0 541411.2601 0 0 170227.2794 0 0 59406.33708 0 0 114313.3653 0 0 0 0 0 0 0 0 0 0 0 161668.5455 0 0 4459673.265 4276676.427 2832723.047 3007661.557 3275518.506 3007555.667 0 0 0 0 339546.1998 0 0 0 0 0 77438.22964 0 0 0 19955.01485 110935.8066 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 391985.7255 0 0 0 0 4668712.675 4952857.945 3637419.328 2356258.164 327.1238_224.2 C09258;C09272;C11012;C17482 Decursin;Libanorin;Pencycuron;(-)-Deltoin M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA 327.1238 224.2 3;3;3;3 327.1437_257.9 4955525.718 3110859.626 2179896.087 2759647.416 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 1017154.039 0 0 0 0 0 0 0 0 0 3168890.071 3091494.129 1964827.436 1661381.131 2567776.773 2889985.851 0 0 0 0 89280.86854 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2445713.01 0 0 0 0 0 0 0 0 0 0 3717485.963 3641835.114 1811863.937 1608249.008 1626429.873 2831856.222 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2367467.875 2644601.78 1659686.414 1567764.878 2586883.667 2526774.19 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 2235261.461 2774032.096 1930926.125 3627318.163 327.1437_257.9 C09965 Rhododendrin M-H Unique NA 327.1437 257.9 3 327.1781_166.7 0 0 1267721.966 1443015.808 1908401.103 1831078.903 2762485.051 2642043.303 1063336.799 476813.4818 1587887.076 2062722.858 2445071.37 628698.0844 1271571.71 866367.5912 748291.3832 825344.6479 595146.1708 1065726.859 411275.0059 707326.4302 5813360.769 5040599.579 1826424.104 1832019.592 2589220.678 683632.8822 580761.0525 783116.75 603639.6217 482078.5417 744344.145 440009.0471 755878.3937 3500360.55 921572.1027 765071.2319 330063.5581 513657.6146 446544.836 1548803.503 439577.4274 481817.3904 2294902.349 2325533.727 1142795.497 1020532.889 1013523.837 999348.9506 529538.1148 848865.1059 1382616.051 1434740.976 1517215.647 2454543.734 874976.7331 507262.4693 533399.7406 1953788.766 1670947.622 618914.1235 1716873.235 2449997.397 488835.3828 604239.5533 2347432.536 7354303.705 931161.2494 574216.8089 857446.3696 500000.4828 1398827.3 1342981.546 738088.4508 586066.2932 1008938.007 4170261.384 866359.3718 2819270.227 1840594.553 1213224.907 736203.8624 1135239.731 621147.6009 1575318.073 2345809.614 766399.0913 809920.049 555573.1367 639252.9125 2680149.448 1295347.749 1284831.099 0 0 0 6408224.487 1529215.949 0 1158129.712 1009999.19 2363244.061 912460.2591 835545.4058 879146.3433 695126.6178 1056393.21 680022.7789 1124877.015 763442.6606 872309.9122 824494.9218 715494.0496 833812.4582 1226523.455 991748.4971 1836614.596 1065404.067 1237952.433 1083264.493 1051495.161 859011.4232 699087.5568 705929.2856 897554.7908 2972511.11 2598184.427 3126651.617 770118.9824 852136.7307 1246765.507 1241131.073 1761852.388 703104.1219 921536.4543 1640380.651 892901.026 1144652.866 783015.4323 933907.2513 938602.8093 2013696.645 1591557.325 6250142.172 1347304.207 1049891.278 1197544.106 1092024.347 1080354.029 6400073.004 1451899.74 1057725.033 978515.6829 614636.4237 659303.6069 749175.6354 3032887.945 1563778.735 2942856.239 710081.6915 568646.7729 1576969.568 5811725.784 758714.3708 2854593.383 1383540.629 1057934.283 1079182.66 598176.2422 2792687.886 678118.2049 494370.2815 762905.7995 2049644.369 703209.1022 1117834.51 1243274.935 972149.7734 704415.0286 806379.6875 1060164.532 760160.5293 1497568.366 1356660.385 894312.4622 942087.1702 892438.5096 0 1514773.672 838658.2401 327.1781_166.7 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_[+1];M_[+1];M_[+1] Multiple NA;NA;NA 327.1781 166.7 2;2;2 327.1893_166.2 0 0 0 0 540623.6213 623642.3132 993801.2437 911532.938 239848.2052 126143.6641 507327.9122 706842.0049 840369.9362 150191.4812 335783.4355 243139.5971 184401.2596 205476.8052 160282.5268 288772.9751 106509.932 149989.0419 2363768.19 2059732.717 618046.9882 562159.7061 917574.7841 153036.3521 141970.2167 146900.5016 122410.0803 114724.5997 202655.4354 95531.61656 153043.3612 228098.8885 242820.4768 143555.0984 109716.3901 99379.20134 133420.349 504316.4721 0 111732.95 817280.3045 812103.8764 0 0 0 0 0 0 388231.4618 361020.9229 418830.4703 786602.6656 220341.7216 103922.6592 125767.2618 589258.4859 449027.333 121650.3394 437239.703 856264.7054 126698.617 139889.766 805025.8686 2909494.036 0 0 194525.2218 86059.93245 354806.4556 352233.5869 181165.5973 109461.894 208383.7866 1555865.107 207152.7347 968123.7864 552290.6712 304371.9105 171350.777 274704.2571 0 473537.9398 813657.2026 166233.3131 129912.9565 88362.70808 161674.9948 889821.4318 347397.1926 323687.5513 0 0 0 0 0 0 0 313699.838 810280.5792 0 0 188090.8047 120524.8616 359889.0365 120620.6423 205649.093 192171.0615 0 221558.8269 226627.3149 0 374715.5097 285813.0122 540900.6182 322617.958 299665.1518 0 0 0 192442.6279 63220.97287 155525.3746 1163697.004 1235482.931 1019989.93 0 218623.4308 331732.5224 0 400897.4394 254535.5505 0 383252.7607 0 856141.8697 201479.8165 0 0 0 0 0 249520.9779 0 0 225937.6838 234326.6917 2305094.339 377217.8267 0 198608.4959 180325.9374 0 0 1001316.416 390625.3762 938611.3804 0 0 417215.9435 2072327.127 167489.4595 920057.9565 348804.2713 230041.3329 223457.4141 0 894487.8637 0 0 171383.6439 570544.9655 0 259690.605 264574.9035 277036.4069 134047.0534 0 211345.6226 168000.8296 362297.2379 351554.1602 208092.5201 219494.4655 0 0 0 0 327.1893_166.2 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_[+1];M_[+1];M_[+1] Multiple NA;NA;NA 327.1893 166.2 2;2;2 327.1978_185 0 1521805.034 1403646.901 1275245.545 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 376402.6952 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1592467.347 1633727.24 1075564.982 0 2001618.98 1048379.818 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 0 0 0 0 0 0 1029057.092 1455545.349 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 145060.1295 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1151968.177 947478.6211 0 652994.0323 2061014.634 1224801.628 0 0 0 0 0 0 0 0 362695.9551 185491.5455 0 0 0 0 0 0 0 0 0 0 0 0 0 656977.5195 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1495484.698 1215102.694 0 0 327.1978_185 C04379;C07594;C14681;C15130;C15187;C15254;C15303;C15443 911alpha-Epoxypregn-4-ene-320-dione;Pyrethrin I;16-alpha17-Epoxypregn-4-ene-320-dione;16alpha17alpha-Epoxyprogesterone;6beta19-Epoxypregn-4-ene-320-dione;11beta12beta-Epoxypregn-4-ene-320-dione;11beta12beta-Epoxyprogesterone;3-(Allyloxy)estra-135(10)-triene-16alpha17beta-diol;3-(2-Propenyloxy)estra-135(10)-triene-16alpha17beta-diol;3-Allyloxyestriol;(Z)-11beta21-Dihydroxypregna-1417(20)-trien-3-one;3-(Allyloxy)estra-135(10)-triene-16beta17beta-diol;3-(2-Propenyloxy)estra-135(10)-triene-16beta17beta-diol 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 327.1978 185 3;3;3;3;3;3;3;3 327.2053_265.3 0 0 0 0 0 0 0 0 171348.813 0 0 76999.94858 204415.883 453524.5784 0 83479.40325 0 72182.7949 367723.2119 559975.7853 0 0 151003.7393 0 321971.6376 254701.6955 114127.2008 0 580331.8995 0 0 169059.2676 162569.2324 0 160791.2351 0 274269.3265 0 492605.5576 103359.3914 214164.2766 236988.4259 0 219328.9793 371325.8991 461685.4251 0 0 0 0 0 0 0 0 0 0 0 0 203444.2827 175612.9225 132316.5747 176796.8134 0 179746.48 0 116525.7369 377630.3162 313248.3688 0 130325.283 160083.6561 414610.5989 245230.3493 188983.1783 343198.2278 175404.0165 701385.367 222530.2181 179080.4655 125467.1038 367721.3916 265356.6286 920032.1935 202571.6577 0 135732.3975 681475.4209 0 0 0 400119.5158 190577.454 209446.7861 247078.2291 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 500647.6498 0 0 0 0 223819.04 0 102993.3354 178542.5453 0 0 0 0 0 0 0 133658.3914 185311.3614 0 0 0 0 0 0 138664.4451 0 0 0 0 351579.0959 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 109261.1095 304464.9989 0 142004.4108 0 0 101569.8537 0 0 0 0 0 0 0 0 182755.5433 0 0 0 0 0 223746.9679 282642.9121 579402.2301 0 0 0 0 0 327.2053_265.3 C04170 13-(2-Methylcrotonoyl)oxylupanine;13-(2-Methylcrotonoyl)oxylupinine;()-13alpha-Tigloyloxylupanine M-H2O-H Unique NA 327.2053 265.3 4 327.2158_197.8 0 824572.0021 562993.7897 772086.4773 964649.5555 498443.1402 631433.1793 800258.8247 801945.7621 572708.6822 976965.4451 729200.1742 498137.5839 530832.9761 590228.3055 615330.595 472451.4326 1002282.552 1030703.345 901647.5603 761595.2283 801843.7167 699547.5892 1050176.325 1009266.861 856398.2693 728639.7944 843323.4173 958332.8895 1164670.352 996803.9913 1081996.214 910110.3677 792050.8407 904287.4042 1176752.871 952877.8111 806851.1871 990174.2316 876780.6708 948445.2157 885301.4586 862663.9125 904744.8689 895458.451 919217.6264 619492.7123 719846.2092 603254.454 596011.0222 471183.8634 623288.2419 420947.0423 901621.8814 845717.6206 853432.4855 849753.8706 775464.2911 716483.7936 844365.5012 851904.5648 1307220.344 2026512.794 704620.6483 802522.4773 788894.7114 852061.12 831464.2086 798743.8969 738660.0447 695533.556 783155.601 847795.6387 783221.0957 810975.8804 748064.8435 886761.4951 864370.6629 758990.3815 847545.725 848244.0471 821575.6688 849540.1513 836491.783 822118.2976 847169.7054 888384.2106 820550.1609 1016664.057 843803.0517 859684.6372 848551.125 722138.1631 863457.4724 0 0 0 712216.6547 254635.0497 420862.2684 772783.2166 979013.7815 983822.6879 826198.4242 744546.9001 597631.9682 952569.7566 863428.6674 867966.5543 732141.103 838998.5751 858879.0559 807171.5873 745664.1231 679781.1131 1228799.131 883833.6005 947399.6411 919407.9637 864311.1721 904581.7048 897076.131 667594.7021 975437.3152 897893.6992 924725.9901 937706.52 764505.1695 932131.4534 651563.0599 905620.2374 900057.7973 912060.6726 958143.9213 852667.7021 985303.1492 1005074.952 990643.2721 951719.7202 1224339.709 985304.0511 977402.0943 0 796897.8711 560401.9505 856292.9292 657777.8745 597878.517 1036210.449 1082959.674 993733.8011 765313.7558 1573047.055 1002048.476 891990.6567 799012.8731 648674.2142 1166107.566 818334.5472 903244.8672 892052.6497 490489.0609 949421.702 539389.4062 740148.7615 795584.6194 799508.8175 933532.8455 684722.792 764982.4924 740731.4201 846841.4613 658244.1535 834795.0328 891825.5954 902556.4782 921688.3698 827124.2488 915284.8302 900781.8796 945813.1741 801929.9693 923821.9956 873732.7529 894710.364 926451.1855 1044980.374 680257.3908 657107.741 1102941.403 0 327.2158_197.8 C14795 23-Dinor-8-iso prostaglandin F1alpha;23-Dinor-8-iso PGF1alpha M-H Unique NA 327.2158 197.8 3 327.2159_95.2 366098.3537 1633981.695 2263246.623 2439455.93 45489.38012 241724.4941 31901.0911 63963.79311 80383.76181 4463.862347 0 156950.8789 85013.13151 49426.00548 101335.8945 44651.03232 63104.93778 101174.5003 128367.997 86537.2511 167067.4483 110542.7499 119695.8755 106657.8035 220817.4779 138896.8703 89359.29223 162695.0379 42287.53954 1055758.162 169590.4896 151430.9697 97984.55405 157312.8368 142876.5614 6405839.147 79867.38222 162414.905 44746.80248 94361.28374 120927.7628 136228.4305 160865.9713 73325.68539 148338.1267 185045.1689 1351815.726 2957321.087 1633927.145 2993928.966 4537524.522 2834234.975 200007.585 164550.9695 199614.3181 121254.1479 305564.2858 201968.7454 137124.7867 180870.5634 162651.6575 408104.2148 445362.8112 52690.66234 196403.8698 110159.3867 131281.963 0 118418.7325 165930.1144 171744.1083 114458.7114 326080.2059 306183.7552 360918.0913 215077.891 141432.4893 252698.4606 240133.1371 173019.5155 99334.68851 161807.4641 72137.41869 284163.0221 144950.2082 211831.4672 0 333664.6405 183986.6375 145029.0587 344832.5848 0 366794.6728 338425.7335 2287243.485 2525515.716 1570308.421 4166857.134 2930763.166 3160112.457 340895.9783 259046.4773 171722.1802 456216.4454 32750.405 75647.05438 54526.36671 0 0 291524.9108 0 288826.8427 0 109026.1943 367817.2423 124911.1039 382734.9391 208591.3887 275033.6786 203811.703 373612.4171 532106.3624 285176.416 358835.1603 210618.9909 66435.74459 0 250367.219 397712.728 373807.8852 0 177573.0583 309540.0519 273842.6395 188995.9602 0 354451.4748 399085.3938 412135.5089 0 540273.4874 454106.1322 3370763.651 955707.7789 2282938.517 1840963.596 3841972.2 4170886.14 98373.88124 219348.7095 149835.1483 0 0 0 169545.2451 120604.8402 1149081.054 939927.6618 159212.5157 131492.4548 103005.0633 158597.0235 180370.7537 261110.0862 196489.8372 163755.6785 110459.7138 162815.9501 142187.7549 0 0 124698.9123 84361.04858 52433.19741 192045.1874 0 59149.00038 81321.70818 210917.9236 186520.7493 82648.20722 0 0 0 0 154011.0289 74905.51325 3307319.414 2988015.631 1970330.019 1074700.093 327.2159_95.2 C14795 23-Dinor-8-iso prostaglandin F1alpha;23-Dinor-8-iso PGF1alpha M-H Unique NA 327.2159 95.2 3 327.2312_226.1 275936989.8 587367803.5 507251861.9 485552807.5 4247270.085 4601994.638 0 1740510.485 4994324.058 0 784883.4468 5618958.135 4699651.586 603104.2112 3293848.317 132786.6041 2153061.254 3811907.009 1019836.835 0 1799819.006 1323250.682 899480.9867 3891152.026 3596136.125 3805435.899 1077496.419 2814704.548 12498.69219 3371603.005 666968.7745 0 926512.0593 4498804.589 3607883.032 3769857.633 27221.17578 126979.6162 0 1994332.906 1713437.955 1249241.61 0 2201739.277 3140801.247 3012547.349 466707446.2 463742269.5 499363116.3 408066900.4 561471673.5 553841264.1 11737577.12 12036213.94 4400233.583 4513053.626 22692123.49 6257550.85 5812642.321 5903926.341 6240127.146 11343230.14 10058444.07 4425046.802 5914001.725 5818634.973 4365746.811 7800187.981 4594787.675 7746419.265 5466526.04 5452974.602 11473737.53 11589480.5 6997469.972 5320915.683 13123299.42 9019386.311 4867214.036 4862656.82 8027423.41 5508695.18 4574098.384 5402541.504 5097814.667 11539936.08 10876374.4 7996774.826 7679155.661 5041188.563 8115741.063 4437223.472 11357542.18 11280769.8 554717934.5 556719705 391482004.8 409689710 511724763.7 479656625.8 10958803.96 10978429.76 3039036.862 11163646.95 15429860.48 4193211.944 8634535.319 4193513.019 3505297.65 13535871.03 4595537.105 5091478.447 3567782.568 4916634.482 7579998.751 4660636.449 6966808.684 7897666.686 7426015.532 7248868.155 11059147.33 10997209.07 6759855.271 10417363.81 13627795.89 5907344.339 5324202.162 8542581.885 13674540.83 7679168.052 5927387.171 8872168.176 6432889.205 4163400.111 6513691.259 4722831.473 4114350.935 8360235.887 8861969.718 4519700.1 10454215.92 10214325.2 585871060 570165414.4 470466443.7 390675913.6 412112937.8 411643189.1 2698952.708 2617418.842 0 0 65447742.23 0 0 0 0 0 12433729.24 0 0 0 0 0 0 0 0 2830843.288 2600153.425 0 0 3653148.857 1467094.101 0 2128856.144 0 0 4155667.106 9907066.053 0 0 0 0 0 62535.00154 1804634.488 1967442.007 565134565.3 547954178.5 535598159.5 311654380.2 327.2312_226.1 C06429;C06429;C06429;C06429;C06429 16beta-Methylpregn-4-ene-320-dione;16beta-Methylprogesterone;2alpha-Methylpregn-4-ene-320-dione;2alpha-Methylprogesterone;7alpha-Methyl-4-pregnene-320-dione;7alpha-Methylprogesterone;6alpha-Methylprogesterone;6alpha-Methylpregn-4-ene-320-dione;(4Z7Z10Z13Z16Z19Z)-Docosahexaenoic acid;4710131619-Docosahexaenoic acid;Docosahexaenoic acid;Docosahexaenoate M-H;M-H;M-H;M-H;M-H Multiple InChIKey=MBMBGCFOFBJSGT-KUBAVDMBSA-N;InChIKey=MBMBGCFOFBJSGT-KUBAVDMBSA-N;InChIKey=MBMBGCFOFBJSGT-KUBAVDMBSA-N;InChIKey=MBMBGCFOFBJSGT-KUBAVDMBSA-N;InChIKey=MBMBGCFOFBJSGT-KUBAVDMBSA-N 327.2312 226.1 1;1;1;1;1 327.2433_235.9 6771527.166 5700278.056 5685204.386 5084776.799 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 5141934.901 5006610.451 4196099.506 2696455.886 6034173.456 4561927.505 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 4632071.691 5376253.773 0 2731409.109 5249809.473 4525351.175 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 0 4937881.154 3378130.504 2623564.865 5161850.123 4146583.898 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 6139348.869 5725566.895 3531831.766 3670106.183 327.2433_235.9 C07311 Stanozolol;Androstanazole M-H Unique InChIKey=LKAJKIOFIWVMDJ-IYRCEVNGSA-N 327.2433 235.9 3 327.2523_258.6 801375263.2 476751522.2 473492079 449853450.2 1633960.237 1793355.753 2591521.007 0 6301311.63 0 324701.6113 360620.4979 1142738.148 0 0 0 1038316.551 1588281.116 0 1178987.759 1095402.315 0 0 13222557.12 1978197.732 2034877.045 449891.6204 691907.1956 0 3183577.467 566125.025 1349007.926 1985180.808 1431781.756 1223926.613 115288.6634 2934792.344 28317.41495 0 0 2629601.451 697421.8449 0 17396604.46 2783467.379 3603082.069 528800002.8 520938808.9 413049624.5 338906584.3 612767418 619998418.7 10518786.98 10954197.59 8581289.873 5809216.098 9194738.504 6106271.983 6223691.631 5748192.988 6017862.148 14422274.36 27687824.12 13938959.5 10039759.53 6156701.499 17890719.31 23734295.38 5673273.582 5911810.518 7156691.377 5444826.771 12409466.67 12426791.16 7013281.228 7726401.064 8808658.897 9168186.876 5662430.515 6649977.226 6710438.454 7363636.332 9743153.225 6925728.347 5048838.681 6444920.282 5972550.237 18336501.55 5998768.732 6131062.598 7085143.26 6785150.216 11321093.72 11492031.53 697927235.4 693478588.5 353354717.3 395445367.5 637458903 636106005.9 9075038.179 8459651.201 5753192.968 9932696.207 8278028.666 4905448.15 13816715.96 4261856.163 4595356.47 6622572.637 4551596.05 4558423.334 4776846.806 5165493.757 10205642.98 10387069.57 5242189.257 5226535.446 4928578.688 6198014.633 9464561.321 7739556.237 6384251.725 8056942.39 12705536.28 4938298.948 5193384.741 15534919.86 16957880.72 7991126.564 5286445.958 11048571.73 5419136.912 5210803.343 9384034.618 12664372.35 5445214.76 11592497.26 7567433.201 6783304.743 8752400.861 7357142.745 626116066.1 624723997 450430461.3 370690054.1 524419125.4 482829934 0 0 0 0 33168921 0 0 0 316309.7286 1801503.681 11148948.29 0 0 0 0 3507863.548 0 0 0 0 0 0 0 161451.4872 0 0 0 0 0 19946722.8 0 0 0 0 0 6219047.654 1434105.647 0 0 567450848.2 579765489.2 397588734.1 663191772.1 327.2523_258.6 - - - - - 327.2523 258.6 4 327.2525_153.6 2206844.948 1211818.551 2749340.291 2055063.557 1056547.018 477505.0858 1893529.101 1873781.95 732739.4351 1282192.735 1321803.489 1276054.764 1919214.555 1141731.058 1431463.934 1542850.105 1334367.898 1332129.681 1654430.616 1024020.441 354934.4279 1453790.286 1794723.069 1105603.722 1786688.754 1414194.501 845348.9881 1379347.886 365024.9242 1923632.889 1366201.47 933757.7903 870341.3096 1726688.078 1037206.181 987791.3679 1030080.016 1232072.866 1173442.343 1157325.507 703624.6035 1029964.578 898336.2717 913478.6125 859025.401 525425.9366 1666827.576 2781265.96 2644673.592 2592563.822 2360855.889 1751540.986 694200.7943 2624377.797 485303.8571 799391.7078 429409.4891 1160097.163 1971117.72 1424272.994 560584.5802 1279728.933 1244514.811 1258367.169 1947849.071 2385410.367 2147724.116 1786882.543 1911347.569 1607119.71 972234.2537 2100903.421 1174401.282 650908.6113 946171.3202 1443696.866 1477942.662 1549494.573 460607.6797 1393158.52 863209.4159 1506331.376 914549.5841 797824.9614 1616853.816 1011242.611 714978.0903 481541.8674 670242.8759 1187449.647 511533.9143 744407.6836 755997.5142 1040537.328 909299.2938 963026.6342 1366378.102 2839288.928 1401855.144 1410802.793 415128.8067 1099611.35 1982173.476 1309708.765 2345182.46 809567.7081 1189579.887 932559.7293 1662555.908 1609274.586 1880237.977 1341895.294 1763465.477 1452201.298 3192343.824 1545747.277 1928241.797 1386256.541 1105469.324 1350942.303 576124.6842 466437.6615 1438252.835 802368.8466 1211343.577 959856.6904 1026362.904 307769.8557 994280.9642 808812.0476 600437.511 1244391.546 1148981.493 1430204.657 691660.1727 1595162.583 816284.5063 1175258.229 756250.0179 652211.3146 361093.4885 535695.0599 698536.9456 938142.9177 1960723.555 2177257.955 2478316.027 2238521.851 1413559.677 1046169.706 1406798.56 1067859.223 1229094.668 1027525.832 1506176.593 1147248.702 1048796.05 2222314.185 803587.835 889200.7335 796425.5171 1250984.132 830349.7153 878884.6234 1049593.656 963576.5029 1040510.804 1522757.987 1082569.797 875674.5758 1053298.664 976467.7157 1804838.358 780755.5482 1204911.379 736047.753 1328566.024 1216465.981 733842.4534 863345.9172 607395.534 675489.0123 984740.7511 1305165.95 1303740.377 876619.1435 917419.1495 817813.4786 1187286.426 1576654.603 4278388.706 327.2525_153.6 - - - - - 327.2525 153.6 4 327.2708_270.5 0 0 0 0 2029428.917 1658577.398 1024071.446 2801146.579 1393473.562 1236674.169 2086252.063 1028596.991 1814573.574 3164670.766 1223591.646 1109992.735 1108319.515 2177776.022 1114783.162 1231990.687 2516363.005 1300601.28 1066440.733 2119427.665 1279938.277 2531886.316 1163921.139 1166554.159 1179202.131 2285107.127 1254033.601 1277725.818 1337706.332 1311319.725 2681566.402 1545724.848 1205806.69 1434114.126 1242703.717 1454930.102 1241150.98 1186827.285 1277809.298 1892524.506 2349562.196 2266004.533 0 0 0 0 0 0 1642437.598 1421858.37 493239.5835 602572.2264 1291866.477 1060851.942 1442535.137 1753356.922 1460928.076 776059.3061 1025353.216 1454066.668 2103978.256 1293953.246 2018361.741 2481826.851 2483488.852 2048774.332 1465050.817 3203001.262 2426326.026 1652795.541 942832.9906 1731048.808 1538212.402 1490310.711 1976259.389 1268142.467 652988.9595 1099424.77 2068124.826 909783.6203 1024374.35 1712756.88 2225758.823 2148813.144 2864199.018 1786465.555 2332289.741 1603606.114 2309080.417 2910811.805 0 0 0 0 0 0 2567110.041 2418570.109 2151761.958 1558956.97 1282977.688 2542849.272 2113981.646 800596.0107 1364469.604 1165628.909 1726871.034 1639115.123 1684190.318 1696829.755 0 861844.0135 2474324.907 858026.1235 1971184.2 1482221.232 3161619.19 2044011.088 2253653.977 590187.7402 1357641.489 788661.9699 930097.7913 2797684.376 2264515.174 1060185.981 1999010.301 2033725.156 2291842.056 2144474.615 2341356.131 1151313.501 1195987.486 1974892.446 733801.701 2244312.726 3076090.915 1924371.411 0 0 0 684928.9591 1010677.084 0 2143561.667 2101134.907 2371352.432 2494398.128 1282307.449 1598627.195 2819622.717 1649213.25 1431797.481 1694038.673 1316811.568 1227093.332 2447908.096 2228496.433 1885790.609 1862088.503 1665920.438 1002126.987 1688589.171 2360129.701 2305520.367 1469633.496 1574114.04 1043790.722 1038301.856 2660871.051 2260786.898 2315694.766 1345742.583 1599591.762 1274955.738 2831099.265 0 2664217.905 2478165.508 1082789.696 1057763.869 1649612.555 2807419.989 1157112.183 0 0 0 327.2708_270.5 C10802 5-(Heptadec-12-enyl)resorcinol M-H2O-H Unique InChIKey=HUHFXXDYKXJMCS-VOTSOKGWSA-N 327.2708 270.5 4 327.2885_222.9 0 0 0 0 275202.8297 0 240667.3682 200393.2507 420793.8612 284270.4533 197931.289 220747.0609 214587.3579 174154.9905 233120.3741 208999.3969 365450.463 220361.5435 173847.0666 220657.2158 0 300770.5183 238371.0074 373944.711 208704.5414 204896.944 301217.7022 217994.5317 197891.6754 564199.8174 182179.3891 187762.0411 488577.548 317708.3744 254427.7682 536151.3812 206465.7631 243013.1438 262183.6523 227256.7517 0 246075.2305 0 235877.5998 288132.1619 176117.2906 0 1256350.655 0 0 0 0 0 143785.9534 0 0 485372.6136 0 230851.1984 279556.9739 266709.8249 368843.7888 0 0 138810.3933 217206.7705 151746.7295 563409.2394 0 0 143109.3926 0 0 0 135293.3579 419851.613 233926.202 396919.413 389450.5174 0 116726.5219 207491.6809 229419.0995 0 0 361925.0306 0 393681.0497 0 0 283113.3478 0 419993.0512 229360.5423 0 0 0 0 0 0 0 0 0 429425.6686 0 0 229877.6614 0 820511.4586 105851.1353 43796.30008 0 0 0 0 0 0 0 261187.6719 228144.9331 0 0 0 0 452303.8639 0 0 191248.9916 334803.6802 0 0 76621.68982 303498.1692 0 679715.5973 0 0 142460.2777 0 0 0 0 0 0 0 577737.4582 624324.4297 0 274046.2206 0 0 0 0 0 0 0 0 163430.7852 0 0 0 0 0 266165.5087 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226918.0573 0 201451.7538 0 0 740168.1099 0 0 1012633.432 327.2885_222.9 C02982 L-2-Hydroxyphytanate M-H Unique NA 327.2885 222.9 3 327.3379_225.6 2035649.182 4823571.416 3809482.594 3769163.486 0 0 0 0 0 0 0 262261.6074 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250067.1616 0 0 0 0 0 0 0 0 0 0 0 3484190.465 3442502.893 3987711.49 2822874.081 3878892.528 4108098.493 0 0 0 0 37463.37394 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3722013.837 3930131.109 2706351.61 2899143.269 3365061.686 3125113.014 0 0 0 0 384866.7803 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4125765.289 3991366.123 3221866.275 2462745.029 3044113.999 2745806.493 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 4443503.205 4123893.819 4288317.09 1995828.207 327.3379_225.6 - - - - - 327.3379 225.6 4 327.3595_257.9 4766725.186 3039994.429 2656386.412 2756417.092 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 536349.7149 0 0 3070722.415 2951812.797 2405862.367 1793981.054 3311022.977 3180517.615 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 0 0 3241877.3 3447648.01 1611999.742 1476685.101 2767416.093 2876953.936 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 0 0 0 2955971.09 2832989.395 1802908.161 1501823.877 2916325.594 2468454.99 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 3097341.655 2995662.36 1717182.898 4149735.574 327.3595_257.9 - - - - - 327.3595 257.9 4 327.4839_20.2 338877.2621 0 0 0 358326.4372 674527.8606 359300.1331 395895.9835 1135411.762 381862.7382 391497.4373 317033.572 508464.6668 366979.3213 365575.3202 365446.5766 348025.5964 369332.4682 380633.8748 377376.8165 348630.4593 392531.0589 330921.0625 367928.4671 320308.9947 687115.93 367257.6859 349545.3894 415082.2588 549300.9368 420717.5941 572646.8288 367275.4703 383633.0593 421334.0555 336123.193 352631.9494 407573.1823 370463.5174 366239.7222 382886.8877 354146.3298 389403.3241 442375.5145 2207755.446 770747.4605 0 0 0 1722448.759 1202902.544 1129624.853 248166.1818 1333660.853 378182.859 278305.8215 380595.9075 370723.4229 370164.4514 526728.4677 319188.9603 327607.7808 344199.762 407553.3844 365089.3119 430214.9838 427131.3387 365721.4317 432295.2709 539995.7948 371663.3575 473912.4298 336659.144 339065.0045 373174.1026 455341.2161 391678.5104 354322.5576 410682.2716 377272.522 474519.603 438820.2691 395462.7725 444773.1883 449680.4673 357887.7976 444746.1277 468620.8051 534763.7881 414957.8536 447162.136 433819.1236 389141.5748 354617.6877 458481.5194 199628.6856 330480.0147 1128592.906 233070.1009 449239.6377 336937.8726 236360.9599 438279.3512 393344.8366 352548.9379 556544.2773 509250.4177 513442.2306 516758.5563 406934.4147 452815.7233 330440.4776 429973.2571 355195.7733 374635.3271 422368.9111 499854.3503 368995.8758 348641.7857 403196.4743 345824.6067 295345.7163 350126.7752 403063.4817 296079.1562 314388.5561 384442.2567 320091.3911 354129.5689 384278.1382 510006.4946 376541.9314 436784.741 503643.2241 526522.4754 519613.6523 445352.2928 457186.3689 482793.3829 502820.9338 371798.3407 298749.7604 864784.2949 2097409.903 943929.0288 286017.0197 2515316.375 957147.8152 351890.4827 341445.5162 461771.5001 325388.1271 353261.6569 313122.692 361590.8828 417071.9722 536868.2696 501186.1844 405529.315 420216.2813 655353.4991 499852.5766 450365.5846 432224.762 420471.7329 297193.78 383353.8593 390470.4413 339368.8447 466585.2607 375870.6291 359787.6948 361611.92 454169.56 494691.7023 434329.2327 464396.6413 440332.3461 612533.7947 382743.0294 445783.2331 565700.4944 529475.9501 404409.8358 643089.5667 345475.6414 383894.8157 1503842.11 293520.5358 170415.7641 441211.4002 327.4839_20.2 - - - - - 327.4839 20.2 4 327.8191_247.5 0 0 0 0 0 925512.3453 0 0 0 0 723291.3004 0 0 626743.1606 562395.7535 740622.1863 879521.8924 814643.9516 839439.389 927852.0998 615054.784 670907.4129 581234.7277 1233653.716 351247.4641 332414.0344 525906.7415 895461.6432 835660.6785 526760.9321 1171964.176 497070.792 605674.6278 914398.858 491263.6822 398876.2995 899160.3058 1060075.951 513053.6855 1099931.479 672364.5616 568423.948 499735.936 296126.3549 333373.9159 296269.4708 0 0 0 0 0 0 276453.2982 154658.1024 669577.1442 425677.9246 181468.4799 821315.0142 393325.7646 687526.5387 1025862.442 568649.8357 217908.067 418460.6463 363624.8425 226924.5119 342927.7887 481122.3009 859107.9938 1006811.189 1013969.776 957059.1663 202119.4192 308863.4508 908001.3075 970005.8296 1009661.558 416984.2816 878746.8582 735345.2433 992099.9451 1090775.326 972055.1328 992833.9352 1034149.788 1132673.55 1050216.87 693350.5983 1078460.292 1053933.983 869072.5821 1247999.082 281195.7617 255977.734 0 0 0 0 0 0 255191.0436 218034.7407 376702.035 786565.5793 967077.9857 1036596.422 656501.5037 1108645.082 1005537.311 941307.088 833332.9076 850668.3364 879624.6997 954542.9948 726316.0685 959131.4862 1060337.41 422000.3654 1011652.713 858723.4957 411247.2173 394623.1524 1065524.128 1145534.213 358285.6793 1035271.011 875052.3281 513511.3811 824240.4048 1051302.223 856159.2422 192241.7528 201956.9603 1200789.25 462201.5328 215733.1813 843678.5812 551041.7247 1087309.835 484584.2724 389067.1702 388670.1437 0 0 0 0 0 0 220750.7663 184179.5266 109529.4777 811209.3631 211703.9407 968391.0903 1030672.377 961734.5372 394643.2669 293328.9639 271418.4849 941841.3129 1132244.869 800188.96 426613.2496 198147.7916 881022.5093 205834.2824 1075259.801 403125.8107 453005.2254 1051068.242 926324.6191 895576.5425 1061058.003 896883.3375 714406.497 1105287.203 1016104.607 607323.9796 1426847.892 1002170.509 1016446.628 786655.0018 1055041.463 831932.4551 578117.9916 361235.1051 381296.3459 0 0 0 0 327.8191_247.5 - - - - - 327.8191 247.5 4 327.8857_154.6 465502.7794 518584.3248 0 0 270755.6512 268414.0544 518884.0089 419006.729 342942.3725 323569.3068 281747.0061 0 273588.327 276985.2714 428707.7425 364043.9734 315083.0842 461288.6292 374537.009 351922.5072 426544.4766 194817.842 427713.9371 424069.2496 217805.0602 313780.3084 313393.2689 282934.4099 416156.2674 344779.1968 333948.3869 347592.8275 293326.3967 314203.2344 359083.7609 319464.705 410540.9681 355630.7831 334482.2779 280398.4277 306163.7049 244065.0365 209372.1953 320483.3791 366520.1447 240213.3718 0 0 0 236868.2565 152484.8672 0 318390.5724 465119.3798 433456.5703 393187.4887 301310.0826 459823.3642 177007.1776 320307.1755 230973.3849 364625.4927 416931.6319 522002.479 414909.3193 226975.8514 195815.2447 422092.6291 431256.7579 348047.8642 444697.6778 277005.1189 307710.9441 434576.2354 295439.7448 389846.6059 377589.2378 486640.988 448680.0628 299495.5666 373175.7817 423832.0616 303745.0247 302118.5466 415511.3039 339867.394 336103.673 309336.1049 326995.1981 371503.5291 336373.0512 363907.9192 384253.8791 297747.9013 134350.2457 0 236207.1602 0 167089.9583 187837.0955 334373.2984 84499.31423 254079.4257 346246.2414 320306.9404 484643.3863 193843.412 465723.5069 333539.3915 286787.6941 285879.7092 505269.5294 333180.995 281579.6565 496828.5153 504088.1613 471334.7407 337396.0344 295880.2421 391497.6825 186536.8498 296580.8085 425217.2922 302357.8359 287310.4733 378922.762 500811.4435 419675.198 347358.47 178861.3086 485075.5081 213117.8076 299973.9346 332512.8818 274294.2595 443075.3866 427107.6928 405794.0351 320528.469 465911.1713 414513.7237 461514.8171 259374.0641 0 0 210649.8137 186483.4491 250062.9404 318523.5049 178135.9191 380721.7208 376733.3733 349639.9638 66768.04363 444298.1501 474749.8278 369820.1923 328784.0671 378006.1199 430065.5707 238711.9871 371925.7867 0 342640.3681 223601.3112 495699.624 456086.2805 593293.5308 334873.9264 288466.9876 0 0 420963.4426 0 0 0 283094.3028 439522.5438 0 0 367074.6524 305046.5443 306605.4122 0 401923.1064 450266.2122 287892.8738 0 244268.8986 0 0 327.8857_154.6 - - - - - 327.8857 154.6 4 328.0602_20.9 0 0 0 0 1776764.906 1823103.562 465133.8712 257240.1678 2067244.45 706757.522 854413.6289 1953108.112 1646621.199 808537.482 478052.6509 658111.8072 753224.9412 137624.1675 791370.0875 128943.3202 1189921.387 426852.1664 758868.589 1321024.469 1804464.916 1572238.683 538664.4119 1458057.018 633287.0324 1689380.463 818995.3219 1256463.771 1526445.106 666335.9197 666526.7551 2398429.685 3403346.883 854603.3096 419512.364 1060511.862 359247.0516 1224847.737 614206.0867 417460.5221 1607978.899 1769680.321 0 0 0 0 0 0 463741.9195 473507.6675 671486.5041 370371.7528 525124.9559 648002.6964 861897.9623 1875819.491 391173.2985 952819.5165 1259636.037 667164.2099 487475.5216 375634.9241 409388.5533 914782.6094 1381818.658 1822005.178 466234.4814 1931352.766 452241.5133 450536.9024 2665123.881 738543.9533 632584.0619 660684.8046 1084549.036 1787128.596 1049267.49 608781.8448 1508101.584 2983308.511 405134.4256 2718314.829 1307614.041 722911.4015 596375.9902 1593105.21 683911.6426 1634992.179 1263730.511 1349441.813 0 0 0 0 0 0 586533.7128 574896.1045 1452505.172 883817.6734 1733820.771 453996.7033 800204.946 483558.4611 574198.4062 4574630.455 1309293.378 489181.9098 1869632.777 745464.0924 1049080.363 724713.9856 742091.6977 1018265.26 730129.7992 755988.7323 569369.4964 602211.8318 650244.7345 961474.5686 1769447.202 1113415.685 793057.4452 1007786.668 1837193.711 1344963.624 966969.9198 778173.8651 2200032.57 670293.515 1585724.252 809834.2995 794211.4382 697531.3791 594338.7246 926742.8661 1078714.961 1126984.802 0 0 0 0 0 0 269227.8105 257941.7245 1300522.579 386257.0881 376543.0628 879359.3201 1053843.324 726916.5087 696923.7187 603040.1697 767835.5302 2201524.626 1479713.758 1336356.148 2192143.845 819195.2457 634521.9141 1784461.007 396336.6994 202356.6864 222561.3513 1287598.93 1176294.573 371982.0397 221714.3217 1791048.105 1241176.877 3237782.849 1203946.467 752832.9943 1364991.398 1826653.643 1503433.453 1726457.697 875850.4314 1475482.704 1653713.452 1134094.159 1104968.868 0 0 0 0 328.0602_20.9 C12222 Hydroxysanguinarine M-H2O-H Unique NA 328.0602 20.9 2 328.0744_189.7 0 0 0 0 245173.1652 258125.1104 107483.9399 145820.2947 0 142828.611 171092.9423 178184.0978 155647.1627 232103.8863 85426.82786 140616.3121 175510.3297 189005.0255 145035.9938 202258.4988 198450.0671 167426.0978 214857.787 102592.9566 195904.7762 152532.5736 206583.1335 154954.6312 182506.4383 0 152708.902 309553.3586 184534.8707 201502.0564 262174.109 127162.9125 198418.6033 121675.1002 0 0 0 0 0 0 0 0 0 0 0 0 0 0 658910.0136 105109.6358 429065.9541 133247.0401 0 234761.3345 244854.6151 481756.3036 0 124310.0646 0 498015.1594 103727.3681 524145.781 444964.5462 281170.662 0 0 130333.7002 118946.7191 94916.86206 141742.6296 0 106470.3418 220311.0487 138589.2107 93795.26826 79377.47005 1025854.992 113389.3185 130903.5858 0 106815.2319 0 76971.65135 90808.34795 128955.3001 96187.74386 83252.47993 159953.252 102226.6563 111046.5412 0 0 0 0 0 0 111354.8101 221580.6292 208666.9705 133132.9436 105416.5678 294612.8239 863738.8523 126426.3516 95732.1648 0 0 106480.6524 74586.70749 76165.45468 82701.3335 160326.8079 124256.6955 117331.4559 134655.3471 193700.8284 138594.0858 56842.06 106032.7053 185941.0841 0 0 322791.443 67496.64131 139162.2891 135613.752 222445.4081 111429.3745 0 209922.2315 147643.5701 184729.5526 171603.4134 156359.1965 149954.5062 171138.0867 135183.4649 89583.1239 0 0 0 0 0 0 345238.8301 201257.997 253905.3332 127845.2551 178662.9511 151500.6297 182456.001 76847.92562 193273.8645 92268.55446 149625.6716 54473.46294 129148.0069 269983.617 154018.2276 169356.4107 118199.1038 127822.8691 119264.8924 104514.2034 120330.135 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.0744_189.7 C06895;C07356 Cephalexin;Cefalexin;Oxaprozin M-H2O-H;M+Cl Multiple InChIKey=ZAIPMKNFIOOWCQ-UEKVPHQBSA-N;InChIKey=OFPXSFXSNFPTHF-UHFFFAOYSA-N 328.0744 189.7 4;4 328.1599_43.4 3488984.326 3166962.396 2919666.713 2904129.974 0 0 0 0 549732.4592 0 339699.0194 548393.6823 697908.4229 0 0 0 771502.6628 603121.9851 0 0 0 0 557130.3609 977763.8882 0 0 877685.8758 0 0 0 285670.8701 0 0 1272441.915 0 540861.2733 0 0 0 0 0 266739.2534 0 0 0 0 2759577.552 3214984.651 3700758.348 2309746.129 3387424.171 3244415.958 0 0 0 0 1073911.096 0 0 0 0 0 0 0 0 0 0 0 434700.5868 0 257970.0278 0 0 0 0 0 0 430796.9116 0 0 182764.2817 0 0 0 0 0 0 0 0 0 0 0 0 0 2540165.554 2579108.603 2379654.136 2827303.217 2232881.504 2307689.647 0 0 0 1986976.26 1187769.381 0 2070486.553 0 0 784815.8347 0 0 0 0 401556.2127 115257.1169 0 0 346891.5036 0 0 0 640100.4643 516724.9432 868865.1803 260357.8071 0 2979883.032 2052729.836 5792643.605 0 395030.7686 0 0 419397.4372 0 0 925052.4691 0 0 0 0 2384347.973 2132192.743 2692923.157 2291293.489 2197976.226 1879886.295 0 0 0 0 3753291.001 0 299145.7485 0 0 3428406.831 3693242.192 0 0 0 0 0 0 114165.0656 0 0 0 0 0 660608.4668 818551.1566 0 1832315.264 0 0 437325.5654 512274.7835 0 441071.4784 0 0 0 261067.9752 0 0 2140780.021 1938818.21 2643594.027 3601250.102 328.1599_43.4 C10995;C20389 Amitraz;Mitac;Lauryltrimethylaminium bromide;Dodecyltrimethylammonium bromide;LTAB M+Cl;M+Na-2H Multiple NA;NA 328.1599 43.4 4;4 328.1813_165.7 0 0 0 0 301190.1875 0 542517.7442 432022.609 144073.1403 0 174732.1841 335004.9799 397942.5045 0 237422.2707 32851.41198 87664.83263 130626.86 36680.56219 136666.5848 0 60048.90913 1152730.226 923103.5325 257682.0308 272812.138 435924.7631 155859.713 64835.50841 0 0 0 154679.376 100779.9036 121485.2242 533774.5071 111234.9631 42604.85904 0 0 0 226916.3885 0 0 415688.6916 362051.7316 0 0 0 0 0 0 227337.1673 216761.3206 168704.7797 434728.2942 0 0 0 295008.3058 189940.0923 0 260907.4762 429023.3213 0 58808.81146 397161.711 1481375.4 70177.03483 0 95959.91615 0 189203.2291 177089.4139 113565.0296 0 97006.46794 752520.0735 96469.1391 476461.8817 269680.0068 183287.3747 110056.157 160579.2084 0 230303.823 370581.9141 101565.2091 0 0 0 427620.1214 168383.9186 154805.1055 0 0 0 707778.8009 0 0 138363.3424 0 271153.4477 0 0 164543.7846 0 195747.7768 0 172380.3873 0 0 0 0 158797.8068 165535.831 147346.9988 218752.7312 209680.7676 0 0 0 0 0 0 173135.8833 370387.7722 345077.8131 303864.2983 0 0 0 135081.5101 238712.028 226326.855 0 231337.8165 0 114278.0345 145272.1563 0 1203820.593 0 0 610836.7049 0 0 0 140853.2484 125266.2826 1202139.562 165423.0165 0 83068.43097 0 0 0 486327.0949 209892.0409 494292.2513 0 0 238853.6768 1051786.761 0 467069.6621 180949.4936 0 108794.7954 0 459068.3117 0 0 0 298455.7547 0 148854.1029 188716.8226 184943.9712 0 0 0 0 135118.6084 230163.897 103944.3052 117935.5127 0 0 0 0 328.1813_165.7 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_[+2];M_[+2];M_[+2] Multiple NA;NA;NA 328.1813 165.7 2;2;2 328.2336_223.8 65116507.75 141176747.9 120553810.1 113445968.8 977694.1074 1024013.962 0 379280.846 1139332.327 0 158456.5156 1289137.313 1060379.655 80579.42361 735017.4872 0 453343.6747 854328.3146 188352.5101 0 374446.857 269927.3709 172258.7178 890434.9543 825138.4682 839118.0718 244192.4636 642086.0103 0 793223.5021 116002.2566 0 165635.0225 1007870.433 816618.679 888458.8036 0 18616.06274 0 446259.3208 386863.36 248963.1519 0 501265.4611 707125.5701 722509.4908 107072670.4 107129995.5 125325078 95530896.64 127797796.2 134185919 2652003.537 2788629.024 937187.7599 957545.0236 5418157.217 1428100.824 1307237.272 1336926.659 1451863.895 2655761.105 2326104.783 1005162.813 1335604.418 1290960.055 949262.8588 1795568.6 1049204.048 1768321.385 1217493.348 1238573.147 2639591.889 2725156.892 1606272.516 1185494.507 3091342.737 2137735.445 1080827.551 1036869.217 1833159.49 1222243.832 1007179.069 1240847.615 1124013.532 2718976.167 2525023.146 1849881.637 1696600.553 1119255.062 1887024.555 971836.0266 2600936.209 2560026.216 133262590.6 133349150.8 94158282.32 93470080.2 117432832.6 114972252.1 2510934.44 2581401.764 702693.0616 2608058.679 3692840.796 999984.3877 1976347.692 941369.3126 801954.0776 3189485.06 1001855.268 1154329.933 822710.3309 1117369.818 1782671.499 1080141.302 1560299.29 1818732.071 1748635.835 1642641.403 2538263.82 2479741.83 1550396.397 2382289.916 3271802.962 1382892.911 1219779.023 1911138.619 3176100.877 1773106.717 1387242.436 2022115.804 1479477.841 964778.6931 1534380.793 1089239.825 937225.993 1933246.898 1970858.19 1030815.511 2442560.9 2372578.62 139887707.2 136499280.2 116039891.2 91271118.21 99648171.8 98298341.65 435417.7012 466422.5891 0 0 15219942.18 0 0 0 0 0 2793488.348 0 0 0 0 0 0 0 0 505029.3085 477040.0836 0 0 665707.0379 215379.4298 0 400026.9373 0 0 817875.3187 2104209.911 0 0 0 0 0 0 315120.1424 272559.3033 133165204.3 130355705.8 126341127.3 72719058.15 328.2336_223.8 C06429 (4Z7Z10Z13Z16Z19Z)-Docosahexaenoic acid;4710131619-Docosahexaenoic acid;Docosahexaenoic acid;Docosahexaenoate M_[-0] Unique InChIKey=MBMBGCFOFBJSGT-KUBAVDMBSA-N 328.2336 223.8 1 328.2558_196.6 997993.4507 548054.5293 531520.1766 794539.7546 133437.9792 145562.9732 184969.4735 269824.4589 241129.2156 283013.6691 308000.7544 163781.2328 191243.5723 226110.892 214045.546 388801.2998 228260.3768 225160.8435 506974.9179 328464.5832 254219.3725 170484.7426 354847.0522 183531.9854 220662.148 239313.8672 355227.6114 255467.6606 176856.0054 341201.4408 302590.6061 275079.6846 268376.7145 314682.9421 220562.8247 325954.242 145634.7666 256368.3174 142249.679 365015.0003 226473.9077 294450.1479 177254.9178 236335.5191 256741.8592 215346.1948 553612.0431 577288.4933 606332.1777 441009.5588 645330.6616 541645.5729 260559.5598 342627.5504 537875.1007 354316.4281 334156.6113 229336.2422 393500.3673 249313.5367 261391.0503 410465.8367 209339.9091 293551.3986 374668.7004 323929.5676 274838.9299 190095.601 198571.0928 210442.079 323726.765 298088.3817 240014.0043 290980.7726 246746.2217 367742.7858 263829.6477 145832.9061 389755.1419 305433.1457 321296.8592 308031.5019 120409.7419 240376.5656 274926.6731 177383.605 106685.8025 141337.3113 189889.4874 199286.6961 244348.5987 357152.353 209163.1811 61207.94771 700382.453 806076.1148 466231.1621 451224.6922 751114.9491 587349.9742 370017.5269 281844.4503 313115.895 236558.8795 245440.7304 499014.0232 292084.7428 251136.5682 266838.35 203398.352 296856.6151 216255.4637 276913.6022 258219.4372 181422.0087 221555.8114 448394.3169 325763.3493 398724.5667 271008.9734 321585.7951 65124.08147 228144.8591 371074.0444 245676.8116 297801.3731 390638.6776 228360.1479 400080.8424 203958.8824 485113.8225 184281.4067 327908.0062 291825.7032 318284.557 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4328701.415 5239473.454 4534317.833 4542254.038 5397403.133 5604928.531 0 0 0 0 0 71512.73887 3676868.849 3744805.918 5553570.173 4819983.872 3556040.185 4892364.522 4051357.55 5256735.829 5735342.548 4512590.501 3768610.842 3310574.267 6597593.948 4021321.076 3179425.478 3404324.378 4664949.335 5051740.827 4134921.499 5716366.574 3389254.342 3304196.25 3745728.036 4698879.69 2969191.597 3983987.594 4642212.996 4411341.989 5280364.814 3449829.207 5152963.439 3497690.459 3865263.055 3687070.64 6344941.765 4377368.766 4918042.259 4179998.983 6900813.007 4951037.547 5400271.36 4798035.687 0 0 0 792135.7057 0 0 3478649.609 3649460.49 5990378.128 3764158.585 3388025.945 4409921.946 5157328.872 4621061.309 5144323.131 4441720.791 3803359.674 3950613.451 7495567.542 6096373.606 6578608.173 5261087.306 5052980.936 4714699.418 3959706.784 3517248.293 3720458.005 4226931.514 3034668.17 3841397.887 2156313.13 4262968.566 5219170.959 4301199.113 4283711.624 2863933.9 3372701.307 3510746.834 4869717.527 3441934.751 4781890.168 4836093.322 5826857.398 4699667.515 4724720.552 706653.8558 0 0 4586125.441 328.8492_48.2 - - - - - 328.8492 48.2 4 328.8993_133.1 771226.5313 221460.4902 209220.8176 242564.4016 980239.1639 623578.9805 979505.7434 931714.9248 790621.7213 854538.4555 692114.7798 1052328.366 770105.3362 884604.8658 925241.4836 860113.5523 844766.2977 888752.1385 610689.3069 770810.9901 572118.6657 1397078.366 825292.3559 928081.3337 787746.4449 807689.0672 883018.102 912919.1097 829344.1211 857412.7744 883924.1061 616311.559 708579.1602 737930.1026 865380.5838 882555.1662 802517.3038 678451.9507 684469.6371 1008167.548 950866.4392 1053550.814 1529289.378 1123274.113 835621.9995 805935.2252 198926.1216 200077.9557 243868.8321 277042.5169 257373.1135 273288.7138 896376.5272 889845.6072 1140120.322 1599880.587 1358995.732 1250857.686 1186954.997 1198991.817 608410.495 935642.8336 1130338.96 652024.7638 302736.3721 673453.1691 771050.3233 488021.5795 831382.5321 619276.9488 902606.052 822019.2567 808012.8379 828962.0489 665164.6282 1097699.895 842567.9884 960834.7087 946160.249 867055.5723 974209.3368 772488.9417 838205.5258 754773.2559 858335.8257 577600.1713 777869.8646 756838.4863 815777.9937 840848.6893 861389.4805 848059.0432 580553.7062 907981.1059 236128.0311 223486.6943 324570.9532 454338.1625 232244.762 238613.7653 635447.2625 744648.2301 865464.1952 988513.2038 850219.7211 1060281.981 1012241.033 824378.0213 1041906.345 454340.0847 760538.5424 871206.101 849758.8886 910624.3399 1133475.543 1089656.57 524831.6016 430158.6313 985536.7736 1001214.209 917102.4245 999223.8356 754726.4785 863421.4433 763247.315 645177.6041 989004.7905 825984.4479 1224747.291 873488.159 795784.3009 840086.6917 914467.6542 1046077.864 879940.2947 502316.1611 688997.0578 1045438.273 820725.9597 468592.2552 704672.5712 706058.9131 225043.2328 305096.1835 329008.7778 0 304008.1864 0 476197.6349 608408.831 1176047.993 911835.1549 1083764.929 918152.0359 868363.6069 793604.4868 959305.954 1127590.343 827513.0028 822278.0281 777615.2598 708773.7869 648894.7669 1002006.687 648486.0276 545113.424 839438.6001 905128.5457 1001585.418 1059080.701 1150101.685 1051381.624 845825.0446 686326.8237 1193531.754 1047337.005 1009126.356 657470.9483 776512.6141 438392.7007 713115.2383 934878.8085 913637.756 585669.7876 771011.0514 746554.9571 610649.1201 215133.5161 0 0 650070.4327 328.8993_133.1 - - - - - 328.8993 133.1 4 328.9173_37.3 0 2382317.76 8993173.893 7637780.454 19161943.8 20196107.75 1726507.131 4133716.224 8059824.677 11130838.58 13919199.83 9337625.001 10131082.58 11327285.33 4231507.025 11100407.72 5371751.563 2577759.979 10634614.68 4424777.626 8089326.167 8811141.424 1670141.294 3047684.644 17715932.39 18807838.96 2297529.925 7803712.759 6476872.07 5556522.873 3378056.662 3812962.361 9018564.385 5325295.284 9150471.523 4887571.999 5912636.161 3801266.282 1938780.755 2716198.813 2229478.536 7761913.857 11130233.88 9322920.155 16948634.65 17065022.95 10845513.62 10091542.26 5166381.679 1497415.586 12558370.36 16196236.49 5940337.241 5287550.943 7699387.569 4071069.903 5505188.851 3766943.302 6842056.182 5689310.231 2417376.904 3582301.953 15502914.39 4625246.988 8142704.477 1178478.036 4319765.208 7322844.638 3380723.281 4534652.899 4000254.545 4895933.758 3301894.611 2884049.515 5013619.956 14987004.2 5063719.311 3235531.294 5393988.671 6772648.543 6702573.582 3373388.766 16893084.22 9591734.623 12053479.77 9540794.622 9928850.537 4519132.353 3364834.349 11475523.64 4284551.083 10073285.82 20118661.24 19946409.76 11616970.16 13047044.71 1050357.743 0 10924488.29 10443532.02 3065376.445 2360664.75 26742497.38 5224466.727 6722352.323 6196951.137 5156828.531 4775223.594 10523566.43 5038463.67 9315832.16 2955896.706 15935418.89 11129776.1 3907586.801 2498352.972 5199368.927 9988611.46 7631654.958 9908313.746 1676061.387 1417650.42 4691971.102 6919671.142 6906004.426 12991289.51 2402733.965 6318769.674 15487749.66 8717505.853 12799259.1 5357132.32 8852752.052 3105504.514 7828736.207 4404073.723 2641333.069 4596882.174 14611834.05 4617453.767 14990472.82 14406258.18 8291411.95 7954855.753 156585.6155 0 10797521.8 10549064.87 1235325.946 916651.8679 19198232.86 0 881895.3592 1277863.98 6877014.511 7163830.008 6676739.635 11786975.28 4511541.713 5618455.006 14753779.24 10460133.68 20464625.31 10694449.59 7455506.832 9428044.176 8737865.221 553506.7244 283144.2665 12196378.75 10825663.32 6360756.172 1203155.99 10787794.29 12184804.05 13177218.62 9250332.404 4663599.313 10351586.9 9850088.074 2903049.219 9514705.46 6535350.151 7824377.377 7237113.53 11249092.82 11294649.04 10986811.92 11012317.09 599224.3 95973.02933 328.9173_37.3 - - - - - 328.9173 37.3 4 328.9489_29 0 0 0 0 698620.1108 816750.4282 2706483.254 1681303.35 1764430.836 1128803.027 1778728.94 1245738.101 1726324.393 4843271.548 843308.1145 2463423.808 1785747.838 2149074.961 2016658.319 952792.7389 2092733.005 1020774.819 1066305.565 3505572.727 846878.9055 1087877.131 2251640.101 2162838.654 2566809.241 3626107.898 1861929.405 2335000.027 1626422.981 1228999.515 1699410.719 2109367.294 2139867.561 1335786.509 4706783.607 2025314.931 1774096.509 2391115.864 2236896.078 1234001.726 927369.0976 889491.0728 0 0 0 506900.3115 0 0 1981370.066 0 2422508.535 2087083.668 1561502.633 1208593.62 1318484.816 0 1351019.434 2022604.602 1679383.87 0 1782439.805 1405321.252 635388.8656 2764421.437 1771003.05 0 729458.7576 1522169.033 0 785943.6702 830155.9275 2047744.781 1697973.15 2966481.442 1580050.492 1193706.333 0 5221143.526 2089289.823 2530415.955 1331634.499 1391862.531 2163942.467 0 1658052.76 1510647.675 2989053.845 1780468.072 4484461.803 3279472.562 0 0 0 0 0 0 0 0 1083939.724 2209632.522 0 739261.3695 1273024.281 0 1136649.787 1615453.712 2523088.728 664000.5054 1045303.505 1408571.449 1221495.958 4082917.383 1880488.274 1738565.22 2281434.084 2090411.343 0 0 2100121.591 2504780.522 2652256.074 2701586.667 385810.1766 2332667.419 1801262.618 2668034.331 2187072.414 819800.8651 2027221.702 0 0 875880.9111 2823258.678 327649.1076 591716.7251 1314086.987 3480395.148 4666309.455 0 0 0 0 0 0 0 754059.926 978608.0912 0 0 0 1070261.271 3192016.699 1505648.445 826658.0836 1677502.26 2959010.007 2706061.307 1356278.421 2250113.896 2181132.289 2017740.497 1576338.383 654661.6837 0 0 2534999.512 3921748.532 1295906.534 3625674.019 3684430.928 811017.3026 2883267.175 1894261.242 1153731.141 1656578.565 2139204.191 1166805.121 2633835.216 2542575.355 1477890.619 0 2124276.336 1927034.836 0 0 0 0 328.9489_29 - - - - - 328.9489 29 4 328.965_24.9 0 0 0 0 3650932.257 4985686.837 802062.2771 2220160.673 2156345.788 3166783.524 2694259.496 4890788.364 10607544.95 2992572.789 4542196.233 3081490.477 2206143.845 2698132.806 2400280.871 2143244.673 3307180.091 2742679.209 4385450.893 2402281.683 2331744.465 5319307.265 4653528.492 1696726.106 3384865.341 1749439.413 2264335.506 1213830.905 2102787.453 2301867.287 3267380.363 3346436.315 4333725.255 5463555.173 1938770.861 2554549.395 3335593.277 3878615.36 3883059.238 2212150.102 2869676.004 2018631.404 748787.1565 0 0 0 3276748.607 1707677.707 3424924.506 3585353.969 2711703.706 2848118.576 3260699.391 2566783.701 4065807.504 4990607.307 2335454.281 2653755.822 3404729.847 2787186.677 1852033.006 2340579.987 3072163.255 2710299.746 2631867.713 3629360.711 2265857.694 0 1405201.661 1532816.304 2606910.744 2908984.839 2708332.282 2529843.716 2168646.434 2129613.316 2308891.643 2455203.334 2551957.547 4597086.404 2451184.093 13834636.64 2320799.952 2357966.727 2622809.746 2951944.615 2667840.242 2465037.721 2300897.451 3569917.884 0 0 0 0 0 0 3734570.098 1875189.918 1963754.441 1525347.677 8918061.425 1779161.273 2642282.539 2061165.247 2689184.066 3835068.243 4668150.953 2283360.914 1760622.661 2519323.987 2139936.872 3032700.403 2758921.357 2278813.276 2489985.671 2543087.298 0 1725419.784 3099124.543 2711711.395 4350553.232 959695.3045 2942855.782 1827414.679 6160018.197 6598610.209 1951398.357 2454589.322 3080619.952 1618894.824 7715493.291 1864916.609 2212962.264 2887997.386 2703822.942 3006358.204 3470368.606 3782822.009 1548853.211 0 0 0 508839.4508 0 5341985.571 733282.9043 1980840.232 1888901.441 2209699.914 2727807.169 2690106.26 2298489.444 2392336.668 6275684.874 2931086.917 4961411.524 4244581.164 3816327.534 3321028.938 2663588.533 2790759.532 2852606.623 4597483.866 0 1932939.271 2151415.23 2363747.656 5445756.412 1431742.809 1446351.918 5481075.135 5127777.33 2400401.125 2206013.979 5550015.117 2069005.185 7294640.216 3212385.696 2810255.615 2254663.508 3954026.14 3060170.512 6367906.807 0 0 0 1409369.041 328.965_24.9 - - - - - 328.965 24.9 4 328.9907_44.5 0 891939.1806 451710.5931 365606.6934 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 0 0 0 586232.2519 0 2102382.118 1457935.524 1197970.182 521791.2481 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 800305.459 736740.2287 1896189.998 1646967.472 701364.0317 616332.9641 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 717575.9298 742117.4718 1667705.806 1584810.358 827432.4897 854678.6294 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 679005.5614 949107.8113 1969446.051 0 328.9907_44.5 C14389 111-Trichloro-2-(4-hydroxyphenyl)-2-(4-methoxyphenyl)ethane;Monohydroxymethoxychlor M-H Unique NA 328.9907 44.5 3 329.0284_29.9 0 500616790.2 481928844.7 528149525.7 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 606178468 522676905.3 621556690.1 187254474.6 447484253.1 480279248.6 3543001.386 0 0 0 0 0 0 6471989.795 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 6385711.249 0 0 0 0 0 0 0 0 253646174.7 365572628 109256971.8 335727090.4 396524572.6 444599204.5 12786702.65 0 0 0 13987860.59 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 15622521.64 0 0 0 0 0 0 0 0 0 292846488.4 372550689.7 132653087.5 120354612.4 443673438.6 525861151.1 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 478492016.9 527972572.5 270164351.2 0 329.0284_29.9 C00943;C07497;C13835 35-Cyclic IMP;Inosine 35-cyclic monophosphate;Malathion;NS 1608 M-H;M-H;M-H Multiple NA;InChIKey=JXSJBGJIGXNWCI-UHFFFAOYSA-N;NA 329.0284 29.9 2;2;2 329.0375_33.9 0 121952118.1 129731244.8 130928919 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98203641.02 114096884 157792753.2 150931016.8 124695501.8 126747380.4 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 75588186.92 104438120.9 128349224.5 129370492.7 131558853.9 132662427.2 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 91730149.1 113457466.5 115585225.4 139336854.4 129906216.8 129891556 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96027536.27 118553700.9 132919228.2 0 329.0375_33.9 C06981 Estazolam M+Cl Unique NA 329.0375 33.9 4 329.063_20.6 252366.6075 0 0 0 112457.9315 1290019.837 42637.53264 0 152896.8066 62664.70362 107147.5356 110051.3043 115317.0731 82825.06226 57506.1093 58536.81076 50512.36925 0 64913.17046 0 112797.1438 0 53414.86617 98705.61087 127457.4991 114561.8805 75187.11935 127503.5136 727271.5243 129771.1725 64594.76869 110120.9041 123044.2702 0 86738.60622 161807.6629 296103.8429 71154.95513 50204.25715 82371.39176 38020.36008 109019.5623 73209.18996 58409.63503 132486.6055 112688.2352 0 0 0 0 0 0 0 0 0 0 0 51624.93431 0 109890.4306 0 61592.64199 82573.27496 0 0 0 0 83923.03232 96812.10869 111755.8092 0 142227.2511 0 0 166871.9687 68619.47412 215710.7084 269323.6761 63442.88099 137514.4551 144591.8013 0 89503.73744 218728.1556 0 163727.8726 89534.89017 0 385796.7304 125695.9262 261405.7887 97128.00315 199011.9739 83682.25377 0 0 0 0 0 0 0 0 173001.5599 0 124912.7492 0 0 0 0 637636.8378 58744.33817 0 266535.5884 0 32386.16201 0 0 60885.04646 0 0 0 0 0 137294.6628 0 0 913117.6936 0 177111.586 0 0 0 372570.2497 0 239418.2781 0 0 0 0 0 163834.68 754371.6963 0 0 0 0 0 0 0 0 67422.66044 0 0 0 52988.27198 151906.104 0 742947.3396 0 218005.9392 119732.3699 61017.36168 241661.1652 0 0 118802.6131 0 0 0 1195765.878 0 1185864.832 0 104691.7385 36090.20073 392742.8489 26586.63421 0 59904.76418 147202.7096 26640.55319 157949.8691 0 67235.32653 60126.31591 0 59546.3412 0 0 0 466526.4849 329.063_20.6 C17405 Penicillin O M-H Unique NA 329.063 20.6 3 329.1374_22 0 5670536.794 8331390.297 6626750.556 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 5922993.384 3585738.541 5999927.083 1994517.033 2304273.745 2597303.446 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 2292182.974 3172400.067 1817405.418 1582587.137 4929320.928 2478115.908 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 1913417.373 2378667.366 2070863.826 1901955.641 3229583.378 3243597.067 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 3880850.099 3494207.104 3262453.541 0 329.1374_22 C09173;C11854;C11867;C11871;C18037 Podolide;Gibberellin A51-catabolite;Gibberellin A7;Gibberellin A5;5-Deoxystrigol M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA 329.1374 22 3;3;3;3;3 329.1503_73.4 202469.9328 0 0 0 487102.1954 112828.3137 103596.206 105677.4024 110123.5947 81579.00905 124326.2878 105679.8414 116145.0571 88859.01514 102107.1733 95686.9281 119268.4196 747384.1469 195225.9896 109608.435 92810.25687 131032.2488 108091.0048 154724.0197 102888.885 108421.8429 93963.74768 114787.7324 88467.54953 112646.4311 96393.02963 0 111640.3279 80277.608 143083.0134 0 0 270952.7221 100230.3334 104380.1826 171556.8669 0 140381.4303 211833.0516 0 122622.7939 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 480654.497 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 0 329.1503_73.4 C00732;C03263;C05768;C10145;C11720 Ubenimex;Coproporphyrinogen III;Coproporphyrinogen I;Funebrine;Enalaprilate;Enalaprilat M+Na-2H;M-2H;M-2H;M-H2O-H;M-H2O-H Multiple NA;InChIKey=NIUVHXTXUXOFEB-UHFFFAOYSA-N;InChIKey=WIUGGJKHYQIGNH-UHFFFAOYSA-N;NA;InChIKey=LZFZMUMEGBBDTC-NIPBAURFNA-N 329.1503 73.4 4;4;4;4;4 329.1587_178.3 183282.1992 167730.516 238650.8778 58067.71726 100074.8443 291843.3142 367183.6469 252017.9851 400464.8894 264990.7935 135218.7527 177426.7058 65595.83523 173104.2883 245684.0387 286214.6285 204831.7024 160307.6316 152443.5507 388237.8663 280674.182 164703.4184 320003.0835 122537.2973 190830.2527 127881.9833 79370.96753 0 178222.1666 88960.61657 413966.1531 0 245724.2366 282286.3464 98219.85852 720375.7513 194734.0239 120649.4669 0 192975.4477 0 0 129131.3861 0 0 124849.4933 0 0 38346.23782 299577.5741 166793.0319 76531.8083 302881.9698 252967.1371 138168.4824 160117.3046 239342.151 216264.6028 323098.5101 189549.8664 169836.7297 205187.4601 163835.3945 0 91153.28429 220796.7445 121119.9496 187954.0986 102796.6144 224874.8038 213160.1341 125280.2949 145365.4796 0 171236.0934 135319.4272 197661.6967 377761.8939 286583.3208 0 436704.0191 104100.6069 249124.9892 51063.18759 250605.2548 92361.65409 226440.375 207177.1686 668439.2522 160392.4717 167231.261 0 163139.9906 194273.6311 138705.983 0 64599.84845 0 0 463766.7459 271665.7005 63684.61202 412689.6122 358677.5824 418021.4959 0 296029.374 264291.4064 122823.304 287095.8522 227954.1959 349457.6625 207219.5233 126773.5907 218526.3183 114613.7582 250068.8694 319694.1542 175910.9248 121632.563 198730.1922 238950.8783 92736.45769 79196.39635 85553.70369 242543.6234 48366.64805 314582.3136 96938.48279 131450.3616 417785.0351 123244.6922 158590.2266 51308.38485 212499.6456 158959.6254 343543.8618 278031.9008 100624.2617 0 212888.8825 0 69606.62168 331197.0497 100636.1189 0 141549.5319 144348.2834 0 242644.4172 110790.7755 325148.9254 114567.755 0 192974.4669 432046.8306 245649.0902 526862.1234 141601.7203 148255.1269 154065.8335 250187.8576 245594.879 288839.1904 156565.6146 143940.0816 79415.46842 179758.6798 202676.0368 93215.03678 403161.9997 203194.886 107461.2402 164381.9312 249987.6 165625.7533 0 343062.8769 0 0 174061.2503 0 0 612191.8817 0 0 254129.4933 119219.5972 95123.14772 0 0 329.1587_178.3 C11656;C11670;C17055;C17634;C17635;C17636;C17637 8-Epiiridodial glucoside;Iridodial glucoside;Picrocrocin;Schizonepetoside A;Schizonepetoside B;Schizonepetoside C;Schizonepetoside D M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA;NA;NA 329.1587 178.3 3;3;3;3;3;3;3 329.1738_136.6 293733.3886 267164.9529 588716.7305 585982.2656 0 711419.3844 0 87725.87108 0 0 0 0 0 0 32433.41603 0 117099.6391 0 0 67817.60378 0 0 0 0 0 0 0 25597.25368 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 564425.2537 515296.895 312585.8878 125086.1313 449296.6236 617221.7143 0 0 59985.20765 47847.01416 0 0 0 0 0 0 0 0 0 0 28166.7248 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337939.3793 420887.5425 155307.6981 105471.9049 395071.1929 446436.1361 0 0 56665.58187 56968.33394 127666.4204 0 0 0 0 0 35066.11367 94941.64342 0 0 0 0 0 0 0 0 0 0 0 34028.05914 34840.04551 34021.91779 0 35261.30909 51363.93496 35000.71657 1127179.981 0 35466.9614 52677.52044 64600.3751 0 0 104962.5047 79898.81578 58820.6986 0 0 420049.2348 449501.1689 153152.7007 80144.63573 369921.143 313754.9478 0 0 0 0 0 0 0 0 0 24396.40574 15227.24299 0 0 0 15501.13789 0 0 0 0 0 0 0 146879.8413 0 0 0 0 0 0 0 109603.2556 26176.857 0 0 0 161672.9883 0 0 0 352161.518 307610.4557 144705.8845 47780.55271 329.1738_136.6 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 329.1738 136.6 3;3;3;3 329.174_55.7 1155714.197 870980.7997 891088.0414 908595.9046 290731.8524 669111.853 69025.56336 223899.5547 545100.5278 0 900441.4234 256502.8762 456231.5339 488016.0303 572018.8821 153689.473 171092.1146 245036.7168 305932.7931 253103.0569 770976.6968 0 122908.6894 0 108741.7109 0 193345.7734 704801.2847 284890.2914 185736.9583 367461.7639 0 257910.5252 288155.6825 320963.5799 0 275205.207 571112.1767 0 0 0 539238.2355 358425.4811 411279.8603 0 0 915579.1269 747535.872 778850.4566 655506.9225 1087047.262 1051473.266 0 0 227924.3621 273564.121 0 0 414073.7953 434381.6795 0 165274.3488 0 0 0 0 166160.1697 0 0 0 0 0 0 0 134179.6885 316148.0544 0 204900.1683 243778.7597 0 412162.6441 0 331207.9263 0 253886.5042 188148.767 215752.2076 472043.0006 501445.5816 257405.2224 240256.7417 253853.3226 0 0 1029590.997 1050187.066 583783.6612 576935.3459 885472.2956 1086114.151 0 458014.9573 434702.6398 286248.6021 91817.63874 0 868507.5298 92201.51924 450166.9975 0 265594.9773 353445.7204 692079.5652 235493.8115 0 0 273051.939 0 0 0 0 221384.6611 0 348937.853 634662.6211 352511.4056 0 209858.9932 360506.4642 255570.9038 492010.446 319344.8899 605695.5398 319522.8321 694180.7059 0 17670.10073 339906.4593 342767.7688 0 0 0 888803.3723 900467.835 514618.5872 482062.4964 799239.0543 832722.2305 0 0 209173.3894 233905.8052 0 333749.9319 710661.6079 0 330331.7616 286810.6891 799895.514 0 0 0 328356.6151 375086.5372 0 0 97327.92422 0 0 189713.685 269090.6877 0 0 0 0 99083.91149 0 382628.6993 227138.3334 50722.00006 0 0 0 853530.4761 0 0 0 760922.1636 783293.0208 582376.6618 1240260.889 329.174_55.7 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 329.174 55.7 3;3;3;3 329.2317_172.1 1014869.711 617384.3869 1227479.661 517540.7764 352118.2071 461916.5463 507137.5075 630091.9117 1461068.884 485089.8494 645755.9842 547184.0328 628089.7047 669183.1419 482558.4604 271172.93 681747.5156 710106.7064 430831.5196 209926.6784 754010.2001 945913.8176 782640.9009 1120453.205 483867.5774 837364.949 881073.5186 461237.0557 413301.9494 703163.4 569831.4941 733978.5869 617671.6435 683272.075 391010.9344 805510.2464 461912.2518 65049.63474 547140.1331 121328.0654 712131.3404 807473.8026 293363.2621 529317.8189 627786.2243 935359.2857 277853.3156 230427.3501 209660.4173 335746.4505 465847.0149 307904.4885 516009.604 498032.0036 594307.3316 252863.4054 537958.392 473344.023 411034.4507 475446.9107 507978.5292 1282776.975 2803028.674 657666.3637 424832.6524 574081.189 685470.5115 300196.468 497432.1122 388549.0285 732146.0278 645806.9549 586767.3741 393982.597 565629.2565 442366.0531 487287.4124 535355.7504 614943.5946 696092.5568 439613.5554 592747.3807 673041.7895 752932.6138 508076.5659 587866.5525 643595.5266 613565.9452 725966.6799 726015.9317 718781.7554 565274.6904 503389.9438 731821.1061 347730.0391 343104.1064 343906.607 177724.692 168266.1045 355849.1581 560872.7225 581998.2792 692026.2898 843161.95 918714.0708 673572.5361 742572.2701 927343.3783 518137.9315 751372.7251 531519.683 358123.6838 698787.857 622893.8545 886657.81 765828.076 613051.2186 407221.5246 855450.2591 1022783.13 0 0 668747.747 868154.4483 615011.1471 1038315.594 708423.793 1084112.024 1034312.024 328342.3621 462352.5221 1037500.576 968289.3884 660596.3298 71157.66441 815963.7569 875337.2699 890730.4182 884231.1532 843158.6428 542972.9245 657252.7522 258768.0024 250259.4077 199975.9363 162832.7918 136603.4833 414685.3084 520467.4827 302005.2619 347829.8557 317340.4313 1959256.207 701143.8812 350781.7355 785592.0822 753313.3285 807521.6425 902566.7395 642688.2952 818216.1516 853850.8154 673469.8251 864557.8014 977114.1802 481333.058 922260.3719 0 700403.526 904460.2874 843069.3352 699067.5839 576591.3626 568712.2216 948335.9213 815959.6737 900432.8284 483489.354 600733.7317 624385.283 687359.1459 902046.7477 812478.261 0 699331.7999 574257.0877 735985.1631 296141.5017 233335.1591 230236.4927 258823.1949 329.2317_172.1 - - - - - 329.2317 172.1 4 329.2317_77.2 7766056.407 47471409.16 58248557.63 59298598.31 1696062.661 1619816.289 0 0 0 0 0 0 0 0 0 0 298885.6288 0 0 0 58815.30771 0 852325.3443 0 1713174.616 1767835.71 0 0 0 49546603.4 221900.2877 0 4744.764589 0 0 50061562.14 0 0 0 0 0 0 0 0 1630639.599 1518104.208 59443878.37 58641981.83 53874473.37 43160528.52 74641577.13 71689722.33 3418774.391 3609252.624 1551903.856 1453045.294 1644928.24 1402705.005 1304745.332 1246845.798 1352130.421 1383758.416 1304987.706 1324839.507 1244933.154 1243986.843 1528034.976 1331758.043 1359208.432 1265363.49 1605791.581 1335041.327 3450622.982 3441596.849 1511456.624 1454886.631 1403482.708 1193871.364 1422127.91 1295936.985 1349920.957 1273839.891 1448094.901 1367463.184 1292022.125 1352194.351 1300243.507 1408768.91 1328508.13 1374294.255 1335600.191 1207970.481 3711888.35 3700302.19 65161447.99 69808422.49 41546387.24 46977736.01 70074163.73 68315877.7 3123229.639 3310860.254 1027802.738 889883.3152 982806.921 980867.0709 1456491.519 966469.685 910894.1205 959499.4125 1096025.471 854138.5272 1057521.536 863843.8116 1102605.274 832600.1999 802866.3183 1381311.875 878799.7502 1613348.293 3326584.203 3134886.841 1209144.464 2007644.276 1508965.306 856569.6968 1408015.09 1525117.65 2407419.333 1652674.111 1988882.335 1494627.826 1195484.488 1898778.214 2073226.381 1234847.37 992033.8154 2578789.427 2782468.09 1146343.485 3412609.079 3263179.85 67456959.81 67966364.63 45511277.4 43042345.89 66229728.66 66154693.82 951810.5638 838776.1795 0 0 0 0 0 0 29243687.23 32357308.11 1019045.636 0 0 0 3688427 7245189.112 5086869.613 0 0 891749.9643 886083.9458 0 0 39945.00462 0 0 0 0 0 1429201.384 0 0 0 0 0 0 0 1019111.745 1137518.493 62765477.55 62952470.04 43992761.04 10226801.22 329.2317_77.2 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 329.2317 77.2 2;2;2 329.2374_226.6 6993902.311 15122437.17 12625406.82 12431623.56 206213.0786 204693.5437 0 168278.646 254402.61 116674.6335 136027.1546 265595.8305 235663.7576 0 253307.2763 127338.4833 164177.7178 220758.4375 0 0 155853.7511 1855393.232 1078578.718 212403.4351 208447.9279 202090.0595 151066.647 201717.3587 127176.2568 0 353703.7823 0 151376.463 242526.3307 219244.5948 190635.2708 0 0 130583.0129 167062.1507 190319.7627 165835.3553 0 162115.124 173105.8663 213542.4086 11417643.56 11381278.53 12651920.07 10207763.73 13520853.75 14170271.63 351449.2552 421570.4005 0 0 666288.4299 226582.4484 249978.3209 219033.0945 215321.7379 347374.9765 308129.3383 0 235229.7374 333770.9349 0 267229.9212 0 253778.8799 0 1143009.224 339495.7454 357314.0773 293811.1041 204269.0391 443851.5289 291584.2902 1357952.738 0 251463.4366 782762.1843 0 248622.5201 482958.4926 352669.4377 335998.3219 279697.2524 266521.6499 0 262076.8086 0 371469.5696 332000.8298 13804671.87 13620422.02 9769008.029 10510663.36 12547464.95 13030526.02 412486.3191 382823.5938 0 415855.4155 568696.9887 0 318342.0672 0 2464195.499 484305.7753 0 266179.168 0 285254.7709 330978.472 0 325657.7196 314168.3713 357383.9236 332184.4976 395330.7036 388966.8548 328428.8265 374489.3062 551923.5799 597397.8639 279295.1875 347752.3177 539228.206 1325581.777 333986.7655 378403.9753 757695.7415 0 279014.1018 0 684758.9317 352893.9791 353814.3326 0 442516.3995 388120.7586 14520541.13 14536546.63 12186376.7 7947185.57 8531256.412 9955202.35 0 0 0 0 1120467.56 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 11938231.38 11690226 11297831.66 6483280.803 329.2374_226.6 C06429 (4Z7Z10Z13Z16Z19Z)-Docosahexaenoic acid;4710131619-Docosahexaenoic acid;Docosahexaenoic acid;Docosahexaenoate M_[+1] Unique InChIKey=MBMBGCFOFBJSGT-KUBAVDMBSA-N 329.2374 226.6 1 329.2469_240.9 174209399 327347727.4 291524372.3 294851807.3 0 0 0 0 299652.4944 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1129365.056 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304525316.6 298247629.4 296261190.6 214274422.7 342677937.4 352858164.4 4400354.471 4575464.047 2201671.435 2160539.499 7599916.748 2800254.93 2484106.554 2530434.185 2676458.771 4497380.659 5267849.694 2298361.697 2923309.149 2457871.445 2407162.269 3886897.119 2261381.928 2896887.14 2709520.708 2390284.225 4635463.386 4584076.695 2866134.912 2421100.876 5513569.465 3154566.425 2369694.009 2384186.947 3389615.517 2458139.406 2545585.523 2380008.232 2428016.198 3368012.569 4079190.93 3518074.279 3013693.286 2313594.45 2841067.577 2305363.39 4429174.331 4423050.151 340670753.2 345517502.3 211679831.1 248020595.2 322202115.3 322083949.2 3852317.856 3859181.67 1387699.895 3950054.138 3542277.104 1450981.743 3476455.273 1461267.55 1407686.518 3341172.781 1491372.285 1784318.596 1340210.164 1511617.993 2985140.336 1954123.202 1938112.521 2151674.912 2012815.667 2213099.194 4179371.573 4038961.697 1970637.827 2905658.127 6248186.023 1867228.832 1612591.329 2763844.192 3995976.856 3062890.857 1869338.156 3406240.636 2444411.714 1496314.731 2477967.324 1731791.579 1525885.777 2218087.767 2752739.314 1896782.635 3788797.614 3813475.358 336911424.2 331423124.1 257911867.8 230847502.8 272025345.6 270460703.3 0 0 0 0 18107463.09 0 0 0 0 0 368165.6926 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1920713.087 854416.8911 0 0 0 0 0 0 0 0 347749759.4 337751749 270936802.4 176593917.1 329.2469_240.9 C11896;C13364;C15413;C15421;C16184;C16513 Taxa-4(20)11(12)-dien-5alpha-yl acetate;Ethyl icosapentate;Eicosapentaenoic acid ethyl ester;17beta-Hydroxy-4417-trimethylandrost-5-en-3-one;2-Methyl-5alpha-androst-2-en-17beta-ol acetate;(5Z8Z11Z14Z17Z)-Eicosapentaenoic acid ethyl ester;EPA ethyl ester;(7Z10Z13Z16Z19Z)-Docosa-710131619-pentaenoic acid;Docosapentaenoic acid M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;InChIKey=SSQPWTVBQMWLSZ-AAQCHOMXSA-N;InChIKey=YUFFSWGQGVEMMI-JLNKQSITSA-N 329.2469 240.9 2;2;2;2;2;2 329.2591_257.7 15438189.17 8782107.495 8196826.796 7694977.964 266447.8005 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 141763.8828 344042.2745 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167558.4672 0 0 9391737.764 9088135.951 7306564.048 5667891.841 11534565.25 11953892.39 257013.711 0 0 0 0 0 0 0 0 243287.7371 290507.5434 0 972960.1857 0 394626.4536 311572.9932 0 0 0 0 648375.3181 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1721974.065 0 0 0 0 0 0 11422799.25 12109406.13 5972533.587 6902070.095 10580571.26 11213084.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1560713.032 0 0 315086.3486 0 0 0 90146.23323 0 0 0 0 0 0 878068.2921 0 184552.7671 0 0 0 0 10088794.81 10492007.01 7323165.675 6060996.25 9201974.827 9163162.826 0 0 0 0 82712.42593 0 0 0 0 0 0 0 0 0 0 797662.0939 0 0 0 0 0 0 0 711886.2506 0 0 0 0 0 0 0 0 0 0 0 1422798.16 0 0 0 9964461.516 10212148.69 6789087.715 13098484.13 329.2591_257.7 - - - - - 329.2591 257.7 4 329.2678_286.6 170390471.5 122314075.8 122877448.8 118840215.7 36719195.64 36897819.73 25056119.37 23701367.52 25278767.08 25477113.52 29196375.19 28377326.52 30529766.46 24972222.83 24721142.26 25055533.24 25425146.8 27685477.64 26031095.68 28190683.84 24482637.48 25400963.75 26895577.41 30175333.08 41435768.95 42056085.69 30809015.96 27770780.04 23850585.93 28025372.86 24443547.73 28071634.95 26054625.96 27200771.46 33633580.53 27453000.65 27118720.25 29430739.56 23880099.33 25330390.34 29665778.67 35872525.95 31281634.8 28114526.19 43735972.96 42943553.61 129633102.7 120917315 91824825.75 78867385.92 145576654.4 145435445.8 25032533 26889381.76 38589974.65 31042551.01 28633578.2 22779921.63 29639320.22 23477094.41 23766655.57 23398835.63 31167917.45 44934396.2 41837940.69 32598000.52 40712701.12 56874211.48 26203520.49 28143556.59 31490702.11 24177734.49 31991401.86 31067548.1 29647540.15 28854239.03 24640570.15 44374343.82 27608064.92 34866938.1 29384124.29 28550183.79 29491779.71 28212008.81 25330441.49 25573597.11 27131728.09 27005353.77 25627350.6 25807311.78 25591827.44 32467526.76 39620971.8 36184645.88 154749942.1 154870341.2 82540700.89 106746890.3 139215579.4 137096102 23057947.17 23022975.94 27554231.89 23114191.95 23585591.05 28614927.1 28322766.35 27153649.21 26083046.06 29350740.8 23669782.83 22844325.88 28279260.94 22760345.03 25914762.01 29433811.46 25995375.87 27754791.92 29184949.32 30503881.34 28807589.4 28669210.28 30444788.63 31644261.89 24675563.01 32490246.81 33682920.97 37759494.01 34383196.69 28398042.91 36577138.17 33660620.32 33099943.87 30263154.92 35100278.94 35851950.01 39979140.28 33641057.56 39728213.37 37586514.61 36948489.5 33533352.32 147453291.9 144962910.2 115583455.6 83607898.65 121378647 118826862 27336614.71 27576199.33 22956133.06 20585046.92 31273269.46 23953179.91 21964577.78 21997132.33 23136418.15 34435663.29 34011813.29 27191274.79 25520430.27 23425094.18 31058093.92 51054511.16 26137974.28 32354652.79 26721224.3 34976691.27 34725911.62 22999603.1 23650292.56 23367964.52 23785981.28 26588006.81 25858399.24 25439450.64 23514973.26 32247550.91 28080766.42 27911245.57 27753538.4 33420753.18 30692640.8 34661663.73 38350174.96 33533349.23 34847767.29 140244329.2 141649730.1 98233776.92 142841746.7 329.2678_286.6 - - - - - 329.2678 286.6 4 329.3551_239.9 579391.3639 2153611.513 2559376.959 1798317.712 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 838252.973 1509357.974 769747.8549 1023813.338 1964345.244 2060372.388 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1531723.021 650510.7115 948686.5414 1071677.978 1540185.315 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 3493622.776 0 0 0 0 0 0 0 0 0 969965.7377 729428.0178 960727.6118 782414.72 848294.3223 1272733.821 0 0 0 0 1130186.212 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 1564794.792 1678371.9 1533043.446 0 329.3551_239.9 - - - - - 329.3551 239.9 4 329.481_20.6 846747.1602 0 0 330907.2327 790057.6744 779557.2616 959855.9376 1018688.985 973093.1004 1005830.861 943511.5399 723528.513 765426.3337 945440.9517 942592.4072 963616.2405 890911.5457 929005.9976 982629.5446 970429.5034 961974.1314 1008167.039 835646.1845 954777.4049 872992.8825 2876075.658 880110.8515 896884.4334 1165567.335 1033720.462 1039444.099 926703.4463 938850.6876 1019087.197 1059229.639 904477.3072 920780.4088 1102367.817 942867.3211 941085.3953 1046721.352 965735.6142 983915.3275 1019941.436 718188.9302 848488.0849 0 0 0 3031302.082 726526.6839 693457.2879 778604.0762 831114.5455 942522.8373 906984.8179 977272.4781 924111.9685 934019.3997 827498.417 904819.2208 898657.3311 945220.5367 996893.3273 931859.3277 989929.034 989898.0089 919132.859 974339.1152 993447.6245 985114.4003 1033230.563 912096.528 912397.0043 959477.0121 1064512.613 977044.8896 946405.4419 1009370.32 965209.8624 1046125.545 1009907.522 975302.3819 1088029.88 995519.2962 924324.6819 1025914.368 1064453.963 981440.8965 985451.6392 1052529.26 1016092.999 912513.4548 1031503.993 782166.2294 970711.5117 871796.3626 217041.7311 372940.0001 389203.0014 696870.8347 449998.0871 1098360.625 1053007.596 1090322.749 1273340.778 1982032.585 1498473.257 1260033.177 931890.6207 1121918.04 665502.4559 1124391.942 1099467.516 964511.6315 1417681.257 1269309.849 1045455.83 949685.7441 1064484.214 776792.0807 618237.2724 979779.353 1130221.57 974303.008 905801.1913 859993.4147 1053546.283 1049182.364 708359.4446 1285774.858 918226.9692 974984.6686 1276464.979 1590403.352 1272620.377 1247935.777 1640429.307 1269664.054 1357631.478 814052.8111 701125.9096 492543.3014 480347.2034 186687.5415 469832.4251 186561.8377 210732.5313 707515.5835 610053.3768 1461968.36 875692.2999 801839.3053 1031440.657 1040351.713 1019705.588 1496074.476 1067848.744 1138516.55 1176148.272 1841546.536 1206903.142 1558247.408 1287821.88 1214195.138 633099.0315 955072.9306 622360.3065 735913.4761 1248189.166 820197.9897 1114631.267 718457.7289 1194400.057 1226656.709 1147333.161 1089569.053 1253511.306 1718341.799 1029998.033 991724.9143 1482658.075 1313683.245 881743.0168 1317812.886 947601.3851 1216668.356 283529.5047 223888.9485 592790.1523 934318.8681 329.481_20.6 - - - - - 329.481 20.6 4 329.9213_30.8 0 453282.3279 107074.3323 222322.51 1283569.404 1499800.168 579385.1905 0 723216.3589 960078.5614 936477.8581 897567.9031 525499.7249 395702.4165 327325.5188 0 0 0 288709.5451 0 0 0 0 0 1074380.805 957143.5675 0 0 0 278819.8043 0 0 1102733.671 0 0 595043.3108 983598.6742 0 0 0 0 0 1311415.166 425861.8754 550824.958 559484.2878 299229.4179 218152.6874 247368.7554 0 0 0 0 0 0 88433.25293 0 371971.9648 676426.9816 0 204963.9535 1231959.945 1101584.751 1075520.291 256025.6663 104058.0321 104414.0472 759091.1192 0 0 674786.7094 0 295667.8181 90321.01443 73176.24403 352521.0732 882576.2886 603461.5258 227425.2295 880074.9469 138540.2744 124001.1733 519140.5327 65763.53174 275665.2711 0 1348638.216 0 289918.2587 0 332152.0154 169629.668 900536.3671 937396.5214 0 0 0 0 0 386488.2559 522657.4453 115908.6743 930523.4763 0 0 0 1101082.398 0 409527.3556 0 0 136721.5932 952076.8393 562923.6042 125680.8691 350014.4975 195700.9359 0 0 779301.046 0 0 0 858604.0093 1005964.804 768589.4297 1458362.015 0 1426040.406 1051206.562 1010753.643 476211.9329 0 0 0 0 0 0 900216.4656 0 0 783356.6164 0 614521.002 0 0 0 743955.6975 0 0 969547.312 13603.98438 0 276750.832 0 0 52181.00122 381836.2545 181965.4013 0 794541.2935 0 697721.2328 1161395.488 572139.8096 0 464563.4349 22998.55041 13818.99722 769077.6539 246484.3796 429390.3584 44189.08892 701112.6264 1349390.619 779820.0463 701772.6179 391650.1902 0 549802.7078 0 465654.8271 0 500776.3417 207366.651 454016.6338 930576.1908 1635813.51 1821105.599 0 0 329.9213_30.8 C07461 Chlorothiazide M+Cl Unique InChIKey=JBMKAUGHUNFTOL-UHFFFAOYSA-N 329.9213 30.8 4 329.9609_19.7 0 0 287924.8263 0 0 0 117369.9671 108996.0833 0 0 90840.23846 0 0 97699.06351 110793.8189 88215.98021 705240.1274 76927.61952 374068.6522 98789.54826 61064.4742 95565.85859 49808.79453 78661.52938 0 0 853097.4572 92247.61741 129441.555 111880.5327 79099.65062 161407.2272 0 195910.8461 120172.1553 0 0 91982.39833 102562.1115 80808.84021 91196.37782 92225.41107 88014.5869 174087.1849 0 0 0 0 0 0 0 0 224195.945 143830.8235 470039.2129 229188.3924 0 128137.8189 143001.0928 50379.08312 130997.3428 145682.0917 155710.3482 169772.0178 296155.1601 173296.42 173815.9783 86935.67385 269777.2243 115382.4674 154980.6227 156299.4414 132788.061 175209.8009 99469.92017 206403.6124 119359.2369 99569.92537 105763.9979 238635.7592 114305.8488 248795.6632 166534.3492 150248.3451 111354.1326 0 118867.0238 364740.7621 130400.4367 109164.9562 166949.2146 152067.9711 0 0 0 0 0 0 278392.8831 0 116570.4165 161274.2943 103008.2984 129227.4995 312555.7031 148362.2295 143556.4124 183848.8511 130352.6095 0 155427.7447 157317.5689 129549.7521 139552.9903 143703.4372 114299.6222 150469.8169 192216.3222 140540.0912 141910.0114 143533.2953 152255.6141 142754.2485 141514.0152 207537.1905 99866.91355 240170.4665 138694.1895 480647.7625 108951.4776 146136.0513 117649.2923 148842.4876 191410.2284 143596.6362 166156.398 0 155495.0155 129109.1399 138094.3003 0 148436.4354 516036.7143 0 0 0 0 0 115316.1237 89937.05382 115240.9846 164582.9145 155326.6405 144786.4668 79817.76836 202867.9529 185265.2421 129271.5903 120284.565 133022.287 188125.4308 114694.3199 480477.7676 132736.4315 279130.3946 572760.0973 122344.3582 156239.7447 112860.4887 219016.8841 93049.88433 87080.67655 85797.86587 113470.8583 106488.3608 72276.08297 147037.9193 129415.0626 153884.5674 92666.56569 167663.6203 137985.2833 184728.3782 94383.33228 143435.0508 0 346666.3479 0 0 0 94940.34218 329.9609_19.7 - - - - - 329.9609 19.7 4 330.0261_23.5 0 5063044.747 564491.6012 4218035.938 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 5674713.173 4542341.179 3600067.238 1055688.144 1327758.637 1465259.196 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 808032.1526 1048395.127 1974007.24 842831.0257 1507703.068 2586935.769 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 1491750.863 0 0 0 0 0 1131821.364 1332174.514 1264315.238 927107.1522 2635997.748 1851209.939 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 1722520.534 1921788.216 1263511.973 259181.5444 330.0261_23.5 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+Cl Unique InChIKey=PDACUKOKVHBVHJ-XVFCMESISA-N 330.0261 23.5 4 330.0315_31.9 0 52221647.46 53653122.67 57846758.15 0 0 0 0 0 0 0 1532975.198 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3348628.377 0 0 0 0 0 0 0 0 0 0 0 0 0 65808747.18 60916560.83 67350514.35 15587435.64 38540173.5 42584872.28 0 0 0 0 38383427.79 0 0 0 0 0 0 0 0 0 0 0 537248.9672 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21072070.66 26886751.46 20960148.05 8511873.955 52875644.47 34191627.81 0 0 0 0 0 0 0 0 0 0 79210355.14 0 0 0 0 0 0 15734148.76 0 0 0 5139687.858 0 0 4644949.044 0 4690380.701 0 0 0 0 0 5121662.932 0 0 0 5824139.494 0 0 0 0 0 27978868.99 36203257.28 23993466.43 17719520.55 44962322.28 43400997.59 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 40684254.85 46592212.66 22833833.51 0 330.0315_31.9 C00943;C07497;C13835 35-Cyclic IMP;Inosine 35-cyclic monophosphate;Malathion;NS 1608 M_[-0];M_[-0];M_[-0] Multiple NA;InChIKey=JXSJBGJIGXNWCI-UHFFFAOYSA-N;NA 330.0315 31.9 2;2;2 330.041_34.1 0 12717478.49 13004705.94 13388449.48 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 9203413.436 11843650.05 17073692.52 15045907.97 12418585.34 12836270.26 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 8145628.08 10468223.95 12862626.28 13562556.76 13052018.81 12634616.9 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 7866044.017 10602276.61 11408729.64 14411248.14 12968589.36 13493852.17 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 9954150.513 11898231.51 13584670.73 0 330.041_34.1 C01302;C04302;C15466 1-(2-Carboxyphenylamino)-1-deoxy-D-ribulose 5-phosphate;N-(5-Phospho-D-ribosyl)anthranilate;N-(5-Phospho-beta-D-ribosyl)anthranilate;N-(5-Phosphoribosyl)anthranilic acid;N-(6-Oxo-6H-dibenzobdpyran-3-yl)maleamic acid M-H2O-H;M-H2O-H;M+Na-2H Multiple NA;NA;NA 330.041 34.1 4;4;4 330.2346_75.7 1804255.657 8606691.458 10977913.62 10197737.4 209620.9177 146921.1218 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231474.7659 0 255391.5958 155053.2937 0 0 0 9761846.546 0 0 0 0 0 8626055.065 0 0 0 0 0 0 0 0 216187.2248 75935.33507 10140834.29 9465312.079 9900282.682 8645959.18 12587740.19 7639495.389 819813.1663 946392.9361 0 0 530739.1276 0 0 0 0 432460.8643 378535.589 0 0 0 0 0 0 0 651936.3107 0 798073.5773 748100.607 969676.9862 446216.248 0 0 0 0 0 0 452515.9183 0 0 0 0 0 0 0 0 0 886007.931 673916.4233 8496837.612 13122956.87 8227965.131 9377550.047 12561469.68 12776931.19 978469.1036 836873.321 1075766.244 0 0 0 635215.4503 0 0 0 0 0 0 0 0 0 0 0 0 651925.7983 1176816.483 980969.4438 0 737264.3583 0 0 628139.3495 656849.2597 734626.4046 678839.8292 697509.5535 0 0 692013.2053 721674.3318 0 0 936391.0444 779473.776 0 998922.6282 1165480.399 9121740.572 12110763.09 9281300.755 7706871.155 10363035.91 11033009.64 0 0 0 0 0 0 0 0 4182220.732 4947388.636 0 0 0 0 0 726124.3234 312499.7733 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10554937.41 10791404.27 7870983.308 1445812.751 330.2346_75.7 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_[-0];M_[-0];M_[-0] Multiple InChIKey=MDIUMSLCYIJBQC-MVFSOIOZSA-N;InChIKey=NTVFQBIHLSPEGQ-SYMVGPSASA-N;NA 330.2346 75.7 2;2;2 330.2411_224.7 0 1029679.307 865426.7706 838879.7962 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1101714.712 0 0 0 0 0 0 0 0 0 0 387406.7977 944516.0052 1059532.749 509784.5143 608509.6463 547846.6803 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 606529.1271 661468.4676 681304.7929 962261.1165 514254.7186 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 858150.6969 676350.1874 561588.0982 467264.9555 635836.4141 552416.5825 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 921351.7159 883523.797 918859.851 336908.6342 330.2411_224.7 C06429 (4Z7Z10Z13Z16Z19Z)-Docosahexaenoic acid;4710131619-Docosahexaenoic acid;Docosahexaenoic acid;Docosahexaenoate M_[+2] Unique InChIKey=MBMBGCFOFBJSGT-KUBAVDMBSA-N 330.2411 224.7 1 330.2499_240.4 44842235.75 83141874 74017611.31 74890745.88 1430892.395 1452323.638 0 0 1509200.122 0 1314555.165 1453357.455 1333073.331 0 1200342.615 0 1288361.579 1289514.813 1204296.797 0 1399911.098 1176012.451 1509558.93 1793521.149 1445666.898 1476152.732 1246652.607 1230907.078 1312713.889 1229584.532 1288517.717 0 1400732.012 1379493.629 1272133.061 1290090.308 1687277.653 0 0 1234146.727 1268866.781 1451491.23 0 1342129.323 1368703.302 1396003.868 80407220.41 76301127.32 76623045.88 55241491.89 86184440.12 86171499.86 2218860.87 2237420.989 0 0 3077621.161 1938443.615 1918908.067 0 2527206.395 2214116.415 2301432.224 0 1877082.83 0 1766633.307 2124689.716 0 1927377.503 1931976.607 1838106.248 2274382.664 2215465.314 1881967.497 2404422.61 2408409.295 1922400.707 0 0 1973613.365 0 1917773.34 0 0 1982406.353 2157320.965 1988861.983 1921230.193 0 1919825.502 0 2214497.777 2163959.018 84196334.75 86552452.14 52082603.62 56690991.91 72209149.62 72282431.44 506303.1556 349910.5535 0 579955.3839 488549.3557 0 447517.2868 0 0 476084.6133 0 0 0 0 435111.7098 215770.4083 0 224538.9771 169357.6172 0 556663.7817 593483.8543 0 380405.3401 995267.2198 0 0 388218.7203 551423.0567 392653.0037 0 431215.5403 0 0 314460.2442 0 0 310230.3316 319933.8811 0 470459.7295 529645.1733 76189746.55 74600540.63 57857372.4 48010284.31 55874269.56 55793915.63 0 0 0 0 421600.8294 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 70795953.93 69303862.77 55064250.63 35173368.13 330.2499_240.4 C11896;C13364;C15413;C15421;C16184;C16513 Taxa-4(20)11(12)-dien-5alpha-yl acetate;Ethyl icosapentate;Eicosapentaenoic acid ethyl ester;17beta-Hydroxy-4417-trimethylandrost-5-en-3-one;2-Methyl-5alpha-androst-2-en-17beta-ol acetate;(5Z8Z11Z14Z17Z)-Eicosapentaenoic acid ethyl ester;EPA ethyl ester;(7Z10Z13Z16Z19Z)-Docosa-710131619-pentaenoic acid;Docosapentaenoic acid M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple NA;NA;NA;NA;InChIKey=SSQPWTVBQMWLSZ-AAQCHOMXSA-N;InChIKey=YUFFSWGQGVEMMI-JLNKQSITSA-N 330.2499 240.4 2;2;2;2;2;2 330.2714_284.6 36286170.74 25734606.4 25497453.67 24661731.07 7442387 7568883.51 4928103.419 4799301.798 4937490.708 5196846.298 5852736.133 5580575.364 6050513.604 4974044.842 5112762.334 4811646.825 5227817.435 5665574.07 5175786.679 5646905.644 5023170.574 4942326.774 5423205.648 6022147.172 8466329.792 8636659.684 6139141.053 5608869.014 4583183.545 5544139.713 4817655.88 5659645.294 5099095.368 5451753.19 6558023.729 5634073.867 5342148.819 5869037.546 4643258.373 4882568.951 5877181.724 6917085.954 6364239.64 5572118.293 8955031.003 9182926.046 27414380.02 24926999.24 18924999.1 16340872.41 30258920.46 30511610.4 5238609.102 5640295.156 7889479.807 5869159.286 5557167.203 4572278.613 6103545.345 4527106.869 4393109.785 4253701.978 6690443.17 8951261.064 8897428.124 6452856.064 8156775.443 11771503.05 5103448.077 5408956.928 5964889.61 4830858.687 6568510.145 6475307.873 6008452.594 5751337.95 4831336.043 9666674.818 5239415.13 6986709.679 5931148.881 5934976.793 6058997.994 5645872.688 4830963.713 4887075.525 5330769.345 5399970.356 5321618.025 4599586.358 5115813.211 6256166.325 7524228.517 7251665.075 31442887.63 32561188.86 19786713.09 22792351.32 28278219.12 28998569.06 4681528.117 5128600.743 5535248.874 5445426.523 4305170.431 5492232.259 5740404.755 5259865.773 4704518.885 5693340.22 4444208.607 4567635.217 6159773.54 4667502.439 5593045.038 5818619.331 5167836.97 5695834.89 5505232.857 5939045.627 5756973.368 6224492.446 5964139.878 6270173.351 4670996.448 6495755.458 7076796.477 7104346.785 6915619.316 5488394.872 7768758.581 6650748.578 6280538.158 6328133.62 6920799.881 7643836.64 7981261.486 6254097.512 7488939.133 7653598.35 7839849.076 6933038.333 31421772.02 30407224.83 24084440.25 16784022.75 24412677.58 23624753.45 5645222.181 5635745.755 4781541.344 4009862.209 6425534.538 4870150.818 4556130.59 4598117.84 4681837.155 6712688.362 6849826.358 5327866.55 5184300.933 4563679.189 6612594.513 10570466.72 5343280.699 6577991.386 5518141.218 7241210.635 7181040.323 4582763.693 4854818.201 4845624.49 4867014.128 5171198.977 5330257.452 4906892.838 4649208.798 6071905.961 5592221.396 5605517.476 5313395.844 6364872.562 5968826.486 6827989.176 7504236.967 6667661.484 7377282.009 28684186.36 33054335.53 19916006.53 29474447.75 330.2714_284.6 - - - - - 330.2714 284.6 4 330.4791_20.5 669293.2762 0 0 0 653121.4393 614279.506 705804.2902 772753.7872 715036.6104 765262.6989 763992.975 1563961.952 672950.1857 744285.8365 736947.2118 705622.5842 1004104.893 704310.5093 733659.7645 724664.4084 745097.9677 765554.9209 644651.8408 725842.17 743051.6069 806150.993 688628.7341 721653.251 855387.6811 786866.7597 798506.4327 733679.9317 744974.7464 746094.0233 830779.5215 692676.0797 699217.2952 761123.1894 763688.8544 706684.5863 816800.8623 767213.0641 776051.9231 792363.3167 634370.6271 1523189.821 1219465.464 0 0 157092.753 0 0 277074.2416 448841.8236 799418.3752 707698.2157 982318.9364 809028.3311 780259.7995 524050.2973 625002.0161 606937.1107 817673.8944 952628.4756 729518.7793 1030336.632 961372.1767 783216.2009 871051.4245 1133874.849 889010.6429 1374742.77 745572.8033 731809.9197 931869.4988 1183323.092 940800.0391 774006.3453 1079040.35 901727.9815 1110365.182 1167996.609 972776.9221 1319591.21 953004.0414 912535.4074 1100649.54 1416704.231 1126881.586 1063423.228 1234778.442 950249.5774 597750.8459 939494.995 172525.3948 201656.7532 466132.9501 509800.0357 487746.8526 549988.4653 718950.301 652230.7318 888873.4313 787432.611 820940.1175 981401.6994 947405.094 938425.2954 874109.6972 519514.4014 783497.0361 693225.3847 894740.4143 782336.5744 722231.0492 863637.9813 973552.9652 867047.7105 809751.8403 782455.2663 787262.1061 698646.6299 816862.7002 836069.4815 792582.2978 728626.4502 768700.9649 803976.3567 783924.7681 733753.7215 843243.5457 803956.146 862421.6646 922115.6264 959268.776 827772.4371 851568.8851 935095.6741 919830.7146 887927.2029 774522.0146 724706.3089 569808.5495 576057.3311 2303916.909 543465.4799 491112.2063 461500.0372 666233.9872 588226.3724 933042.0407 707075.2423 661022.8651 817133.3021 779702.8362 877513.0378 918120.3088 863302.9404 761304.1541 894631.5309 1079238.544 849099.8356 852749.9878 740331.1089 921179.3149 780842.6347 778720.6408 630550.6027 660285.4117 852550.9668 712769.3937 793654.2064 697514.7051 726785.3112 858901.3495 790034.1762 769941.6643 834698.2477 1144694.39 778588.8566 846386.6956 1009837.241 852030.2849 729854.5374 991859.7306 759402.1591 803617.6265 852980.7445 2354847.867 294895.816 792388.0027 330.4791_20.5 - - - - - 330.4791 20.5 4 330.748_29.6 0 403350.2491 379528.0209 350295.2863 166627.0816 0 0 74293.51458 127167.935 0 0 0 0 0 0 0 86867.6986 0 0 0 0 0 0 0 0 0 0 0 64542.06244 128240.0181 0 0 0 0 0 0 0 0 0 0 120458.1959 176718.357 0 0 0 23188.48185 331248.1224 232553.8891 211959.8024 0 410449.969 0 0 0 162110.3057 197569.4641 0 0 0 0 0 0 96166.43283 0 0 107564.7013 0 0 0 359420.6173 82258.05874 0 78254.51852 91969.54399 134905.4202 258162.2303 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400327.312 0 0 14046.47636 0 0 0 206426.457 0 305079.1654 66135.84765 0 259585.7058 250416.7553 0 0 0 0 56831.57927 0 0 0 0 0 0 0 0 0 0 211899.1639 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376780.9585 0 211251.9046 0 163433.914 0 0 0 0 0 0 0 0 30226.9074 0 178661.7822 26040.29068 0 0 0 0 0 0 0 0 0 0 0 0 0 198144.5188 0 0 0 302534.345 332226.3871 193414.4744 134124.4946 0 0 41488.42551 0 276933.2639 0 0 363797.4172 131790.4959 221345.4177 0 330.748_29.6 - - - - - 330.748 29.6 4 330.752_26.5 63067584.94 19481006.33 25804031.11 27967792.42 42391685.07 48112085.83 77653543.21 89331924.89 56914100.4 73191547.06 72108782.75 67208444.71 72912545.98 83113591.32 76106599.57 94147735.92 81504266.39 75415274.83 90936387.69 77654325.43 77376199.08 79534309.55 68640958.27 74576180.03 60427136.82 58441021.03 70424938.42 82705705.24 87255218.38 61316025.26 79032707.42 81017839.1 67750237.61 79842669.05 83910724.47 56150238.1 82178747.99 66735308.75 79532880.77 70375673.51 85226329.83 79635401.88 76588928.79 76995487.04 41535801.66 44494343.59 23558828.84 21374331.11 18893095.27 11744036.29 16203668.25 16082236.01 59105349.88 67742285.45 68749686.42 82920110.72 69853681.35 79610164.31 80352094.58 78913573.8 79177974.54 73363468.68 69593409.66 69797654.06 78051465.88 70419237.46 77749692.27 70063308.39 77662428.37 76173398.65 79004038.86 85130359.14 65514080.94 57501077.8 81006558.89 75352835.54 77925768.2 72107681.85 70218803.43 72298638.37 84552670.9 79092533.56 75042003.63 79228559.55 80428503.72 75296956.35 82592695.27 81113600.79 78037110.05 86318961.33 75203340.05 77079892.65 62089171.63 54217808.67 13805874.93 13413834.3 12536806.59 14297506.21 15904006.22 15424463.45 62981931.59 60491360.85 72245473.26 74754635.11 70061177.32 74070359.56 79420037.15 88671842.67 90622952.3 42003358.51 71439146.58 73783781.36 67061579.18 75575999.31 72240132.12 80218711.41 79680893.94 81483976.88 77526689.7 72421143.21 66105205.88 60426264.21 79936443.57 73472396.84 76984413.16 75272454.06 78320406.8 78180490.54 74609154.94 70658535.55 82203341.35 79385573.88 76627096.52 84447395.68 85334787.95 73012889.13 87448603.47 84400922.2 74602846.15 79524902.96 53534712.73 64118401.22 15928172.79 15313993.03 15119192.52 18680091.77 19766050.3 21634306.16 73744151.67 66345044.47 78035731.2 78721318.73 70493934.15 77086450.99 76916688.86 80997060.44 77197307.44 57724024.38 71433383.63 80192360.72 70875308.62 87876011.28 47646670.47 50520514.41 41017875.47 83449223.56 81475979.62 68765791.82 64563673.4 85992363.72 79587876.92 61493563.35 73834340.68 69790507.44 67083347.2 83468012.17 87168105.09 71077594.83 95674225.13 84504034.38 62023541.15 88727637.63 84495768.98 66885974.92 82950461.83 67549233.77 63968512.87 20864263.08 22836218.32 19037128.1 69136001.42 330.752_26.5 - - - - - 330.752 26.5 4 330.7899_35.6 1832931.878 0 0 0 0 0 0 0 0 0 471413.2214 0 958358.6795 0 673978.912 712895.4545 0 336486.5406 825478.6389 0 954199.871 835817.9256 0 0 644820.969 0 749368.5299 0 0 0 0 0 0 0 0 910581.0502 0 0 0 0 0 0 0 0 746000.3531 0 0 0 0 0 0 0 334378.0919 0 0 0 0 0 0 0 0 0 0 1544626.649 0 0 0 0 0 0 0 0 0 0 0 0 539377.2715 0 0 0 0 0 0 0 605800.5891 0 0 0 0 0 0 816389.9796 0 762793.202 0 0 0 0 0 0 0 0 0 771090.8546 0 0 0 0 0 834535.0503 0 0 0 0 0 0 0 0 0 0 0 0 0 0 752260.7768 1850018.442 0 1309978.101 733417.7986 810500.9954 0 0 0 0 0 0 0 0 0 1037962.342 0 0 0 0 0 0 0 0 0 0 383453.8444 0 636222.1639 0 0 0 0 0 0 0 0 0 0 0 0 1031422.448 921711.7169 0 0 0 1002476.451 0 0 926377.2718 0 0 0 0 0 0 0 0 0 0 0 778888.81 641636.1051 0 0 0 0 330.7899_35.6 - - - - - 330.7899 35.6 4 330.8336_33.9 553198.6504 8710696.25 4530457.288 4939783.222 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305494.4985 0 0 0 0 0 0 5416580.967 4603926.999 8107766.13 9027828.513 5573806.079 5787787.788 0 0 0 0 0 0 0 0 0 0 0 6120841.397 0 0 0 0 0 0 0 0 382146.6011 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 821805.9341 0 0 0 0 0 5629494.007 6038864.497 9208278.477 8571634.708 5649075.725 5349501.42 0 0 0 0 256329.1186 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4748529.636 5153055.722 9122054.304 8541519.853 5163159.556 4698319.84 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 5552398.995 4979726.693 8508820.713 791174.6161 330.8336_33.9 - - - - - 330.8336 33.9 4 330.8459_49.1 1181982.572 509635.0508 0 0 1575524.488 1721014.36 1085986.039 1068296.822 828796.3561 1610409.098 1448671.985 1324330.937 911782.9404 1369871.317 981539.1522 1096078.925 850333.0499 989161.2621 1120958.629 1262153.791 934639.1003 1639507.12 733298.8499 1358383.756 1414094.123 1453119.241 929894.0838 946917.5369 1340210.885 885325.2698 813643.4276 1351163.943 974866.3767 1008657.857 1221777.516 570474.0468 820283.0923 1077560.992 876942.3207 1200314.376 611743.1314 1115280.597 1567770.644 1443494.163 1153419.764 1396145.696 226197.8327 0 0 416414.1784 229454.2488 0 866649.3354 1102885.294 1242966.952 1098802.298 1302313.562 1095342.756 1164936.972 1166061.876 1191605.444 1091764.338 1686626.402 1303524.034 1672123.559 960586.5855 1248894.915 1246845.32 875044.2464 1478705.326 1050361.712 1308234.532 940061.5619 1064070.333 1162325.754 1335041.938 951370.9533 1094996.066 1237789.784 848258.5551 1275134.072 1439770.752 1338396.59 1191194.163 1419041.836 690779.8156 553989.5078 1018448.905 1146716.225 1182170.278 1137948.493 1034766.904 1428218.088 1487790.673 260544.3101 184278.5132 0 0 0 0 917643.9772 993282.2985 1312607.779 1399698.688 725775.642 1032075.631 843721.8134 1252919.147 1355877.542 978531.0352 829212.3504 814682.6973 1781242.811 956980.0384 724992.0743 832359.1199 1265683.609 1423991.21 793734.9996 1646692.695 829691.6246 840904.3346 866235.2044 1261488.878 756191.5298 980636.573 1068664.398 1139042.24 1170092.673 773077.6547 1164344.267 855690.6902 1093431.387 903609.462 1844382.025 969742.0973 1404108.299 1021040.305 1944349.884 1201254.152 1457075.555 1290769.795 0 0 0 0 590143.3628 0 935575.6378 961378.7381 1589267.378 1034328.249 877774.3091 1297911.027 1398864.346 1095320.624 1381410.952 1069935.948 1006422.006 937222.8005 2136329.518 1503947.614 1804948.541 1333488.518 1405948.166 1313376.396 1001959.358 982090.1257 990214.0874 718390.5966 684780.3123 880343.2298 510132.8918 655842.5 1135560.381 1271572.344 917702.5953 701218.0576 981511.6797 871978.0107 1120244.013 809270.7088 1094511.534 1076480.919 1318458.719 1194994.177 1351736.305 0 215944.115 0 1025705.036 330.8459_49.1 - - - - - 330.8459 49.1 4 330.8577_127.9 596452.3316 1757503.315 1015440.811 1164314.152 798798.3389 740672.2329 1006095.184 1175047.633 720636.4004 1129327.178 1030168.023 1097006.214 806310.0149 759878.2712 1099381.871 612140.9279 998823.0358 643598.8859 1015513.776 1019438.819 988949.541 869130.5724 906663.2885 704118.0098 649709.372 673467.9564 933964.4755 837853.0154 678471.3792 915827.2564 703137.2524 840643.3181 743157.59 705348.8629 838938.9439 749837.9621 567135.5346 715455.3442 866500.5423 954787.8326 953581.1336 889995.696 547316.3342 854040.5451 548307.1559 666681.4069 922885.7913 628817.5782 1735913.317 2355297.271 840713.6359 897247.9656 790958.3739 917652.839 1005904.335 1012727.958 1110591.955 779262.1705 1078707.624 819612.6317 1085622.031 1094917.957 932934.2165 560655.66 678015.3395 688309.2313 781180.7177 827053.6602 775595.2563 879509.6953 862041.7703 776278.6571 681879.5689 883333.3897 851151.9128 643681.8202 876174.7665 849002.2154 715177.2671 910344.4706 856650.2741 807036.0473 530204.1252 869426.1838 711952.5534 741170.6168 675180.5662 949780.0458 847172.7783 729339.4083 831994.9159 805218.6702 609733.8863 785948.4431 964455.4076 934858.4587 1667274.153 2001396.761 949521.2464 1143956.131 828433.0096 803622.6056 832681.8178 843849.3148 911444.0987 891017.8737 824006.103 784116.4233 882513.4689 597727.1202 1051299.768 957782.0635 963202.4885 725688.5229 738064.7739 923084.3954 824317.1764 461984.8879 1001094.35 865228.7264 648864.9603 683126.9658 845566.8077 976729.5914 927037.3044 815421.0347 984142.2442 958836.279 904835.6846 515386.8956 755388.2508 771487.0008 944939.402 784496.9792 627061.0673 732673.4996 495195.4731 861023.8439 956575.3061 978623.9848 675049.8378 604490.472 796695.9303 1060025.798 1734208.225 1869579.359 1185594.951 1193124.152 767506.122 981139.671 932122.9702 968856.4287 1255628.934 1175469.394 898315.6815 966313.8063 1069639.976 740313.6351 998282.106 1133338.479 739817.0618 644638.4938 560003.7717 982952.7197 860394.0601 794770.8715 941636.1485 981913.2508 965692.6264 720265.4122 729246.349 674041.4733 617916.1766 588572.0262 340319.1613 1021089.276 698615.3695 650944.7902 436902.2167 706996.8979 648424.8657 819155.3101 785751.9505 669554.2474 962440.8121 630202.6615 391078.0379 1137016.458 973771.6712 1318187.913 475321.3379 330.8577_127.9 - - - - - 330.8577 127.9 4 330.8788_136.7 556637.1985 508244.9764 388728.0036 417271.0999 805823.9295 563766.0049 828690.1889 606954.4599 891372.5397 678657.6514 399446.028 688071.3723 392440.9287 573167.7463 671933.4602 1028078.935 445912.4773 610059.1175 883676.5386 872126.3027 815710.4757 669634.8547 487390.5468 588797.3835 733478.2433 900711.6941 454231.4146 398882.7449 510485.8845 417948.0663 527493.6582 565075.6868 396253.8463 517485.6052 589079.025 428000.3703 788708.8289 535009.4772 428631.6189 307396.6818 518691.8719 613960.7815 632982.3409 655803.8604 697456.0001 691516.1023 335024.9321 377790.1914 379750.1914 655633.4395 287150.8282 421763.1703 1160778.695 786120.9905 667646.0559 703184.9774 795849.7344 814814.8594 747359.7702 829206.0202 618636.433 757014.5733 698061.6399 315360.6267 630823.1903 426558.6115 501410.8907 476662.4892 567199.5477 521176.5804 686825.0564 499659.8066 407480.8476 482845.5297 390548.4037 504379.2339 563978.631 590423.5248 547140.1679 577365.3716 783188.9266 621547.0747 456290.4158 667025.8515 414738.794 596666.3399 479175.7855 606079.9716 458515.5502 701450.1327 802561.4171 459115.0236 433275.1314 481797.2288 339717.9021 406590.7939 475287.674 431193.8521 253522.4645 206724.3247 730410.3063 671087.8928 549904.3154 690156.1963 640174.2097 646642.317 468835.7383 675267.0591 736709.4248 521450.5213 496067.425 634517.2487 794773.4841 518630.6127 586363.28 741578.7511 556322.9505 619923.4745 545538.5266 428312.2259 606593.9325 596212.1427 686235.6563 564894.8458 358382.2144 467336.8812 500092.2972 558176.4392 774900.4021 463037.2185 581418.521 537430.0035 564548.0514 593195.3254 826450.3108 592283.2758 531714.2638 685746.3236 513246.4828 781211.2763 753227.2221 549977.2989 313177.4675 436647.047 486887.6599 393169.5657 397059.0425 397952.5389 520446.1518 501670.076 716862.3595 663970.1398 593420.2962 690964.8011 486063.9357 567760.3446 602660.4723 424410.3117 523129.4085 542686.3053 679944.3532 784009.405 375358.5451 512369.4978 483456.1914 415525.5574 1053763.086 682931.2405 724433.3578 842379.6275 798125.0668 882006.9837 724998.3164 373558.1103 667758.0111 753734.9003 756386.1334 506693.4235 535162.7492 322326.766 605238.5653 656129.9065 619831.8128 484338.6179 514534.4475 392714.5151 494616.1987 373722.1816 232592.843 350898.488 656039.7662 330.8788_136.7 - - - - - 330.8788 136.7 4 330.886_24.5 9191977.776 16355797.2 5339072.34 5351819.674 13373106.67 12718923.61 4722655.079 25505361.84 10262743.57 14129250.29 30240897.34 21498694.05 12472430.56 16431618.31 22293791.33 40252584.66 48954738.72 22164887.93 28648648.66 17979970.16 30261853.18 18447794.93 9452985.368 11565128.52 14095205.3 12710357.51 7273330.693 26204093.81 20405151.45 8971302.218 9692035.339 10131568.41 23604722.81 21977904.15 14246177.63 7744922.142 21441975.67 15973845.51 6926516.921 8311887.357 10421797.32 16735768.7 34384870.74 20276821.53 11883458.94 13046744.2 5881043.339 6073274.11 20586067 26733866.47 5322090.841 5902298.882 7711509.114 7567840.806 17099162.74 44488944.38 27573613.52 14394390.95 11074494.45 27165469.12 18418896.1 9886111.278 22648628.48 12482014.98 15383023.49 9486463.812 14902864.46 22488369.33 15187496.42 11202413.52 7638662.574 16531664.84 8673496.163 7098044.987 10377213.14 32782077.76 20989378.88 11483928.11 14097451.86 8005178.158 10913612.34 13535800.57 22610495.48 14529599.85 24590272.44 16284136.68 14313112.17 10784196.37 12739635.31 22015485.89 18902523.13 43615685.72 18609167.18 17070702.07 4726097.981 4775898.337 25216695.12 15377639.4 8689956.459 8646529.91 8547672.886 8595891.873 19924990.02 13277767.67 18251394.5 9659029.062 11024679.05 10719031.06 14701675.04 13481484.84 33205146.41 25387387.46 12637750.86 28784728.19 11090325.41 19188000.19 21859828.99 15818553.73 13171223.71 16195831.6 8532006.719 8580426.155 15050455.23 17870267.36 56929680.36 33184697.61 9214747.612 17360878.97 24881802.69 46317206.83 16291287.98 19430040.87 18753738.05 9536371.858 16909595 13511248.42 17026316.41 13091988.41 16184826.82 11317288.89 12240074.49 11867081.87 8123561.622 8088471.855 14470543.69 14337881.37 6839483.771 7106831.185 7178335.947 6764089.664 22261106.46 5634469.751 7533399.451 6967659.694 13924963.43 12113254.82 7329056.259 21274644.61 37117309.23 16305201.96 16606479.39 27245565.97 17779071.53 21168146.55 17219479.26 18143791.07 28630249.89 6593554.952 6623402.327 20245242.94 49201309.22 14638347.05 10931482.73 34844444.54 28856299.49 16031548.11 29159448.1 15132895.32 19767293.34 27725854.72 13391674.49 18621829.78 17014020.3 14849181.49 12094215.13 12678553.6 11456546.99 6227207.294 6205443.399 14668236.86 18811732.9 330.886_24.5 - - - - - 330.886 24.5 4 330.8963_133.3 0 0 0 0 0 254201.4846 441727.0345 340404.0852 103108.9048 200257.3042 341035.2256 282121.8128 338927.7429 306950.8217 206527.8232 282298.7483 161149.2713 145957.138 280189.6207 260110.6134 283520.3787 175208.5945 237969.7083 250919.6012 206381.9042 206818.2511 286687.8296 116781.1081 244358.6542 363345.782 204642.1559 149934.7796 255525.3287 201869.4615 193257.8955 0 193579.1051 158226.3109 176695.0407 168929.1465 197104.5391 231810.3321 210474.4482 246972.5062 279160.9041 0 0 0 0 170275.3425 128594.9211 0 263457.4646 459079.0858 257412.4065 365721.4609 136899.2914 342562.1435 239978.1853 205028.6058 142406.376 285661.8349 215631.4457 421081.2251 192638.4592 231455.2742 236221.8957 263400.6687 401471.298 165392.8363 179701.5198 292248.5706 219650.5486 329859.6195 226285.79 176399.2446 125228.9709 277531.9091 307516.258 304567.8105 147610.7844 235574.0345 229064.9081 236634.9887 165564.9878 253987.3675 111374.6545 270002.7498 340416.9522 330331.9779 288705.1774 298425.7408 221043.9881 236885.8079 0 0 0 0 0 0 208875.0252 284660.7242 207150.8912 166162.5989 275096.8209 186615.5703 200180.0514 294436.6539 293768.8655 202359.4741 0 244645.2447 335048.2208 122110.8096 364553.0141 0 267418.9109 484838.2187 272774.4696 175582.6272 220230.7406 267597.8082 299157.08 269103.7633 180636.2376 85210.88712 279030.6671 366662.8657 189838.7969 0 255966.6478 147518.2407 413428.4031 455840.7743 196393.3931 218121.8356 0 111388.8069 285837.2812 315883.0256 0 299887.8137 0 0 0 0 0 0 183279.1359 166967.5824 292080.4466 266160.6482 329789.6189 320541.4289 0 0 324553.8002 0 0 277141.1695 198236.4389 0 0 439182.0854 121994.6823 0 0 282193.9564 324164.6266 106800.9632 380954.8638 209687.0191 185084.495 187185.8941 284185.8138 265647.1423 318009.258 252178.8215 0 63180.4647 271473.6546 314473.6475 246897.9381 236580.6761 166687.0261 199648.4645 183763.7541 0 0 0 0 330.8963_133.3 - - - - - 330.8963 133.3 4 330.913_189.7 1427250.85 473072.4454 780523.2549 767597.3045 1038432.312 1323358.074 952397.591 2690705.701 3049614.322 2385117.799 3272494.031 2908661.732 2500073.293 3259607.621 3690553.225 2922924.581 3235731.09 3699894.341 2636859.944 3809270.834 1759351.161 2479431.572 3960012.442 3675340.772 3167412.469 2255204.916 2765451.808 3740922.396 2301812.297 1266754.902 3229131.508 3500324.966 3353821.247 3638068.35 1764462.491 1328984.393 2706359.573 4023354.234 3540234.239 2317461.308 819715.6257 3035360.547 3300272.039 3776276.489 3918841.137 4085630.719 733161.3775 772812.6693 667431.6413 0 0 328077.8803 534099.5837 343490.0007 605982.9506 2031840.314 3087782.268 3854924.704 4115876.828 4102028.879 4435210.359 4334347.241 3663171.342 3811984.809 3196618.58 3637606.803 3306241.596 3234551.042 3557303.816 3533900.866 3597277.276 2504454.935 3213708.746 3306398.467 3313808.673 2984152.247 3118757.333 3171365.43 3159168.822 2870429.096 2865456.599 3073127.124 3060988.628 2830214.787 3081259.204 2007070.541 3057697.368 2956782.016 3125418.121 3012054.227 3172123.918 2981908.359 2882409.713 2962222.27 340389.8741 34850.54598 232911.6523 0 493735.4505 414777.2258 561796.5685 219705.0231 459839.9239 668395.5695 1919698.911 2985311.266 3387020.489 3409766.654 3629758.083 2591265.638 3345651.103 3557394.461 3327381.911 3462202.528 3505175.948 3337282.358 2368687.328 3450402.176 3554738.519 3582493.428 3628090.258 3651143.2 3791556.127 3594086.597 3258813.74 3181957.152 3519574.268 3228286.938 3046966.79 3039138.902 2557940.047 3364252.515 3253397.173 3591175.855 2326492.118 3287648.182 3145243.934 3321072.276 3411671.649 3442336.209 3420948.365 3345080.804 239497.3746 292776.5203 229585.2967 159252.5073 607543.3077 611212.6808 730632.6953 969120.8794 1272934.91 965926.2924 1730843.744 2070456.329 2908848.024 2034897.053 1894727.316 1973848.055 2947451.589 3129004.749 3167993.804 2986878.642 3004027.851 2794210.143 3222362.468 3007138.486 3179453.756 2969353.062 3084021.128 4180866.233 3995544.026 4265210.877 4282231.8 3958839.919 3928914.248 3698476.989 3071137.132 4113378.381 2599244.433 3923915.159 2785447.667 2742353.128 4000770.761 2713244.969 3805788.072 2770350.728 2588896.613 898129.0435 543794.0031 711611.6965 697249.8897 330.913_189.7 - - - - - 330.913 189.7 4 330.9482_28.5 4307827.679 943765.1892 821952.1803 1975575.116 624764.21 1801013.018 1234450.234 2150471.159 1880463.706 3647452.692 3628213.982 3150427.183 2087332.652 2977098.034 953542.6385 2818384.039 2790878.85 1215029.444 2327796.788 2932957.85 4959641.732 761670.7637 2745755.382 1527389.677 3728184.3 1145459.039 1589128.527 5117463.085 2691148.125 2261494.015 2024872.108 2024339.386 1740551.112 1313504.163 3201922.916 3751352.437 4416054.404 1293224.39 2178110.191 1765035.948 2817398.104 2982584.548 3442692.109 2350257.544 2875638.213 2455643.611 1763614.824 1823160.766 0 307284.8187 913398.0326 1106433.982 1681231.502 1619228.281 3016503.232 2401540.371 2004943.841 1761052.796 1155172.857 5986727.045 3106951.191 1431617.628 1298911.084 1804513.973 2682379.588 2897550.56 2896882.67 2416973.511 3215669.365 3400859.255 1188364.876 1566794.393 2452210.092 4235893.808 3292367.347 3976657.248 1716121.871 3245472.862 1791572.864 1983414.009 2093243.257 2421836.844 3792050.35 2216425.642 2656843.971 3055807.131 3375454.49 1346351.565 1426777.271 2161756.366 3404873.609 1766476.535 3646496.162 3358074.926 814670.3723 1736233.75 306369.244 625510.2618 1107946.469 940141.5684 2325395.595 3617551.762 2705453.922 1112609.894 2586526.471 621486.1285 2353122.486 639125.1926 2882680.751 2337408.393 4674038.042 3380118.678 2233109.799 3763913.067 2789067.769 1781781.422 3514095.742 2653690.79 2189188.459 2167744.153 1385659.555 1890650.492 2423265.793 1239534.881 2670564.974 2442842.6 2014763.233 1939205.457 3216392.189 3610007.621 2827110.249 2186378.342 3199009.268 2229526.998 3439107.014 2397141.033 3399275.439 2914663.44 2761983.007 2317429.989 3446042.019 2305785.44 1469952.073 1328073.617 565562.9872 56248.70244 52354.69593 1960572.333 2281391.022 2020679.092 3899816.615 2546347.907 2302965.428 1612523.696 2538089.573 2021011.372 3698033.192 1336624.217 2767552.143 2528602.446 2434484.371 3011571.648 3469043.583 1978142.036 2230874.354 1801531.142 2554663.192 1568658.653 1929716.73 2436143.883 2771347.899 2938190.68 2321470.87 3906974.013 2691278.722 3070517.126 2437501.288 1494625.573 3167018.487 3700622.03 2831150.666 2046651.205 1737324.257 5778190.762 4160033.331 1870283.958 1738731.07 589780.2081 903128.8317 260120.2816 3086168.208 330.9482_28.5 - - - - - 330.9482 28.5 4 330.9576_22.4 0 0 222812.5338 0 0 0 796415.4033 0 0 0 0 0 0 0 0 0 0 800457.864 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 865401.7883 524063.162 0 0 0 0 0 551666.6572 0 0 0 0 0 0 0 0 0 339639.8307 614214.8237 0 453797.2685 374494.1382 0 934439.7819 0 0 0 0 0 0 1030891.211 0 997084.2476 0 0 0 0 331802.1498 297689.6058 0 568095.5624 0 0 0 0 0 0 599213.6548 0 0 0 736852.3669 0 1103628.904 374836.3612 0 0 446627.7294 0 747541.1221 657637.4817 795955.4293 0 0 0 979003.9151 719863.9574 0 0 0 323813.6037 0 330377.9824 791504.6366 264488.4163 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 536072.6463 0 0 0 0 995899.7119 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486629.6661 0 0 0 0 429031.7704 0 0 0 0 643685.2136 0 0 0 0 548889.2568 0 0 0 714271.9335 0 0 0 0 0 0 0 1260772.892 0 0 0 0 0 0 521457.0484 0 0 0 0 0 0 330.9576_22.4 C18820 Dichlofluanid M-H Unique NA 330.9576 22.4 3 330.962_27.8 11156286.58 5377615.92 9439445.891 8633018.549 11230161.77 10939793.21 9379093.833 6259203.248 10290787.96 9333386.861 7410004.922 9261194.728 9360950.853 7551561.949 7496608.056 7147147.584 6189204.128 7299840.019 6824771.683 9692592.691 8663890.809 8314695.491 10913599.98 10574227.69 9270311.481 9868320.068 10416112.99 6317947.775 11833972.69 17012232.3 9089211.382 8444171.928 7959024.784 10181258.35 10430901.36 12575046.73 9677324.09 12372435.12 11551794.44 10236034.4 10232067.27 9395355.289 8796397.772 9723035.615 11594151.63 11739035.67 9401262.873 6064158.713 5104029.476 4694965.469 12247645.59 11952021.77 11812347.66 9505190.622 10555769.56 8097951.878 9906114.978 9101002.915 11895671.86 11691902.43 10427145 11394736.38 13214541.45 10678476.22 10518890.81 9978138.958 7424039.493 8333380.222 6785572.191 9705711.64 7691599.291 9341556.363 10723921.21 12209530.65 10335388.99 7501515.021 7074293.31 8867904.131 8673476.62 8753118.486 7629322.737 7107185.498 7893441.753 10058102.9 7499870.047 14870591.66 7830696.664 8613912.906 8985600.451 7116128.107 8416556.504 7861498.295 8922521.266 9385082.039 8278391.101 9327947.348 6320275.26 4924071.083 8444191.914 9261320.362 14673538.01 14479989.21 9091994.895 8712672.735 12764542.34 10046623.57 10867130.73 11243648.89 8504658.621 10875222.84 7831061.052 7957844.74 9045640.025 9524712.072 9430024.199 7657961.725 8678305.565 7624187.065 7992451.744 10465777.33 12333856.27 15102157.36 10122276.72 11017699.33 6928489.902 5631048.98 10466560.74 7245116.063 9699019.471 6679487.073 7256778.996 7621817.836 8448074.975 9146609.712 11029980.66 9597259.502 7427835.076 8258620.362 9686728.438 9739343.687 10864454.94 9749277.624 8227188.643 8523732.574 5852539.954 3867908.162 7225553.933 7256481.814 12523716.05 12003339.64 8717399.787 9622488.834 9674083.893 10781648.88 9573645.084 9245102.591 10967279.83 11392709.62 10567576.94 10003041.1 10710237.99 8112449.823 8416604.537 9770213.778 9902949.511 10356988.33 7785345.957 11475118.79 12026681.93 7602139.277 6071493.276 12337520.09 10550385.43 9304688.903 9815965.957 9109948.85 7568424.252 10835103.89 7950476.205 8269231.683 14850496.03 9716329.091 8427690.492 11244571.35 10730253.87 10186035.55 10116242.47 6442782.661 7717119.878 4881141.981 8489696.204 330.962_27.8 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-2H;M+Na-2H;M+Na-2H Multiple NA;InChIKey=AAAFZMYJJHWUPN-TXICZTDVSA-N;NA 330.962 27.8 4;4;4 330.991_62.6 0 0 0 0 1099640.309 1419370.981 0 350325.6029 487340.8016 622001.903 828376.4008 72266.35586 82180.92084 818308.6841 303589.6257 568571.9536 121092.9401 0 320329.5933 204143.9686 651262.2179 906503.2799 875117.1 275066.1075 1431129.191 1655783.358 0 218185.4443 480677.0504 273847.6622 273310.923 579031.6001 181817.1912 0 496552.2539 201243.3732 37221.21998 197200.0427 238870.209 662636.9968 276863.4755 607785.082 798685.7502 850490.0566 1418015.754 1327116.371 0 0 179904.6052 0 0 0 377804.8885 422525.5062 472263.5673 0 0 0 0 0 0 542839.8987 482841.9276 0 558903.6933 0 0 451417.1316 0 0 0 0 403299.7109 0 385405.4443 517451.3213 0 0 0 443953.6785 0 0 450110.6689 0 412719.0603 0 0 0 413244.114 417367.2571 0 404978.2687 588651.5456 700521.7834 0 0 0 0 0 0 282246.4165 501515.7068 516526.0001 0 377942.9322 355638.9418 0 0 0 726676.1533 674859.1357 0 1214730.197 0 0 272792.266 0 229850.0798 400214.6711 0 364618.5908 514007.9572 0 0 0 453058.9018 818196.4911 597175.9395 525290.7729 271568.3181 830433.9539 0 843241.0605 0 741850.9297 484514.6842 424321.1223 395408.3778 787675.6018 777970.6951 1471367.39 1265246.67 0 0 0 0 0 0 0 0 483385.2428 0 0 0 859593.6156 580111.0984 0 629331.8475 0 0 1124102.696 1064354.112 910443.0307 676067.0281 547145.1589 459942.0075 0 0 0 596447.3719 567934.9978 539632.4086 0 519258.7708 1225685.761 823769.0885 1148633.138 0 571472.2472 703267.4042 1288378.684 304610.2072 277762.0248 585223.7254 765312.2903 774980.772 861362.5466 0 0 0 0 330.991_62.6 - - - - - 330.991 62.6 4 331.0242_22.5 763410.3357 4550778.835 6573181.309 5163277.69 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 3738423.826 3700590.224 4376807.147 0 1965943.297 2122174.241 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 1391295.732 1704058.386 1484373.953 4642315.59 1742681.355 1569638.757 0 0 0 0 0 0 0 0 0 3204203.59 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 1404343.711 1488997.173 1357011.241 1366346.461 2321387.978 2051544.507 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 1951186.096 2234839.482 1851514.999 4854064.466 331.0242_22.5 C02855;C03683;C10483;C14178 N-Phospho-D-lombricine;6-Demethylsterigmatocystin;Phaseolic acid;N-Phospholombricine;N-Phospho-L-lombricine M-H2O-H;M+Na-2H;M+Cl;M-H2O-H Multiple NA;InChIKey=RQQOEIJLJPCYJR-UHFFFAOYNA-N;NA;NA 331.0242 22.5 4;4;4;4 331.0341_35.6 0 15553680.01 15526796.11 16859114.67 0 0 0 0 0 0 0 1427787.24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1638398.829 0 0 0 0 0 0 0 0 2392282.982 0 0 0 0 16561087.53 14366095.6 17815078.69 16589401.96 14794609.97 15117731.87 0 0 0 0 1609411.62 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 7346662.424 10612473.64 12306708.26 11228882.6 15601914 15779770.72 0 0 0 0 0 0 0 0 0 0 4642945.008 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 9241764.296 10846944.61 12603018.06 13375685.29 14081352.38 14847942.64 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 4804515.289 10327938.55 14458160.07 0 331.0341_35.6 C00943;C07497;C13835 35-Cyclic IMP;Inosine 35-cyclic monophosphate;Malathion;NS 1608 M_[+1];M_[+1];M_[+1] Multiple NA;InChIKey=JXSJBGJIGXNWCI-UHFFFAOYSA-N;NA 331.0341 35.6 2;2;2 331.1141_61.2 637652.0412 905275.7352 1218911.613 1204036.454 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 0 0 0 0 0 0 0 0 0 0 0 1249223.782 950921.1207 930955.7446 0 1473182.178 1449082.143 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 1176053.321 1429732.666 707834.4077 336097.3815 1259422.852 1272636.596 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 873819.1379 1337804.055 747925.3403 561428.6155 1379707.555 1499955.746 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 1136264.406 1158739.852 495696.6558 0 331.1141_61.2 - - - - - 331.1141 61.2 4 331.1281_40.2 0 708241.8604 1306367.504 1089652.825 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 2135102.299 1851271.232 2232028.299 0 2003078.83 2043092.261 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 0 0 0 1748767.285 1871227.154 1166690.692 1464488.202 1530945.66 2139295.331 0 0 0 447305.1898 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395081.2843 0 0 0 1179624.442 526591.3163 0 0 0 0 0 0 0 0 0 0 0 0 2251106.888 1898016.139 1544407.841 394565.6176 1501703.511 1383016.163 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 0 0 0 0 0 0 0 2079455.804 2065086.333 1128136.234 0 331.1281_40.2 C08095 Zanamivir M-H Unique InChIKey=ARAIBEBZBOPLMB-UFGQHTETSA-N 331.1281 40.2 3 331.1437_26.4 0 0 0 0 3618980.262 1967409.87 3071331.413 3322450.439 1760969.656 1612611.725 3229943.922 2344541.335 5907653.916 3197347.619 2806007.096 1428603.937 4119247.234 0 0 3531592.849 0 2558007.837 5616394.896 2759218.976 2782606.516 4963946.351 1465434.647 910876.7248 3016636.075 3256386.175 1410990.838 3064109.813 1505401.352 2537411.745 494378.8326 4777121.614 1945560.191 3978494.861 1686740.849 3464249.786 3970378.132 3714724.632 2773912.835 2867529.643 5435280.848 4026943.998 0 0 0 0 0 0 0 4805446.839 2837002.924 0 4395961.033 1180492.881 0 6159100.388 1007861.934 3949912.612 1638029.966 1883045.247 2697393.315 1232447.005 0 1739135.879 1793285.487 3888678.173 1563198.514 1816341.97 0 4389584.522 2155446.414 1339456.293 1752205.845 3093625.927 0 2513719.315 2379725.779 3483663.302 3749416.454 2402550.336 2755970.047 6379808.022 2419420.377 2465742.142 988512.8528 2201141.456 3927639.532 6084344.509 4850120.689 4316318.9 0 0 0 0 0 0 2339158.874 1893337.853 1335665.862 1349436.076 4155640.769 2439938.76 3515745.606 2958402.748 6881753.245 0 2376168.311 0 2796592.556 2445345.943 1163659.757 4999830.354 2692207.996 2645454.303 1644170.84 4669538.767 0 0 2410444.468 2883098.918 3562667.126 0 2592003.321 1614826.185 2554657.545 4654834.178 1207222.68 2844757.506 4186600.543 0 4976941.373 2622964.297 3001044.338 3273510.977 3084764.052 4196782.728 5030547.14 3518116.118 0 0 0 0 0 0 2453672.591 1512056.434 3911664.234 885881.6929 0 0 6266295.479 2015733.02 3108601.307 1637893.492 3630655.384 1525898.128 4197752.812 2144821.586 4223077.368 4217189.862 3508371.971 4754969.201 1776192.235 0 2854551.298 4230799.751 3658899.347 3354864.843 461427.3693 2073247.421 5084969.157 2782581.15 5034016.66 1421075.391 2420816.464 2311536.169 4470947.722 2225004.777 3194764.808 4352657.218 2469553.291 4510980.014 5053272.678 0 0 0 0 331.1437_26.4 C01761;C06530;C09239;C11632;C11680;C11681;C15407;C19932 Vomilenine;Cupreine;Sarpagine;Polyneuridine aldehyde;Cathenamine;19-epi-Cathenamine;9-Chloro-17beta-hydroxy-17-methylandrost-4-ene-311-dione;Perakine;Raucaffrine M-H2O-H;M+Na-2H;M+Na-2H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H Multiple NA;NA;NA;NA;NA;NA;NA;NA 331.1437 26.4 4;4;4;4;4;4;4;4 331.1641_173.3 0 0 0 0 0 89229.24963 0 0 0 0 0 0 94557.31619 0 0 0 0 0 0 0 0 0 0 99953.83013 91048.73736 80970.50821 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86018.28701 0 0 0 0 0 0 0 0 0 46218.81393 33589.01707 0 0 0 0 0 0 0 351183.7529 0 0 109337.9011 273280.5138 0 0 0 0 0 0 0 0 0 230318.8627 0 133308.3991 0 0 0 0 0 0 0 0 0 0 0 49480.24376 0 0 0 0 0 142142.1764 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98098.8076 0 0 0 0 0 0 133552.8712 0 0 0 0 0 270282.0795 0 117877.4512 0 0 0 0 104332.1215 0 0 0 77819.23537 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.1641_173.3 C18504 Isoxaben M-H Unique NA 331.1641 173.3 3 331.1745_40.2 1681988.018 1361879.983 2291351.602 1946302.108 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 1536899.975 1414442.802 1546528.383 1872930.898 2025923.158 1858880.408 0 0 18825.66253 0 0 255285.2323 0 0 0 0 0 0 0 0 0 0 625606.2258 0 0 0 0 0 0 0 0 0 0 0 0 23125.54935 0 0 0 0 0 17803.37741 184021.5321 0 50350.44214 0 0 0 2070580.044 1679360.593 1340067.489 1658562.969 2487291.252 1622461.295 134428.9056 0 0 387014.8271 0 0 0 0 0 0 0 0 0 230189.8638 0 133151.3924 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171220.5619 178075.8987 0 135564.1151 135445.7635 0 0 1463340.35 1999440.21 1352551.553 1283446.507 1419034.249 1354926.693 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 1544754.751 1444285.055 1236887.134 2425513.647 331.1745_40.2 C04655 (2S3S)-2-Hydroxytridecane-123-tricarboxylate M-H Unique NA 331.1745 40.2 2 331.1893_80.7 0 4127572.896 4111144.694 2344333.474 0 0 0 0 0 0 0 220320.3046 445484.8855 595408.3569 57517.23174 0 0 0 256982.2762 0 676449.9344 0 0 0 44272.61995 0 0 571850.8645 0 0 0 0 147057.6916 280080.0291 0 113114.2213 0 0 0 0 0 0 0 200535.5766 0 0 1993662.489 1769756.249 3235025.386 2862055.933 2529864.682 3218328.686 0 0 0 431788.9057 0 0 0 2209741.91 0 0 0 0 0 0 0 97035.49724 0 0 34509.73531 0 0 0 160782.4342 0 0 163442.1783 0 0 0 49011.32224 172349.1127 0 114166.61 0 0 0 0 0 0 0 0 43925.04821 1359366.093 2102589.222 4001826.771 1989661.002 2228566.467 2799664.738 0 0 0 0 0 0 0 0 311972.5875 0 62679.265 534838.21 0 424097.106 0 0 412144.1831 0 0 0 0 0 281174.3978 1454949.813 1570656.511 188861.6411 0 0 0 832386.4901 0 0 2942449.012 0 0 0 356906.9806 0 0 0 0 0 2393602.314 2028772.389 4191716.196 2552690.313 1949847.669 1021292.566 0 0 0 0 0 0 0 0 0 0 1869454.627 0 0 0 0 0 0 0 0 0 0 0 620553.9936 0 0 0 409002.462 0 0 0 0 0 0 0 0 734296.9987 0 0 0 4078009.92 1865045.026 3748945.835 1803827.81 331.1893_80.7 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 331.1893 80.7 3;3;3;3;3;3;3;3;3;3 331.2028_176.9 0 4749279.094 2754513.966 2491632.102 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 491207.0077 0 0 0 0 0 725799.5784 0 0 0 0 0 0 0 0 0 0 2711077.352 2938389.418 6140778.186 2608169.4 3442814.977 3236470.768 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 0 0 0 3531624.339 3305877.229 3380300.256 3733585.841 3025017.052 3142483.71 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 2012645.912 2285160.319 4616465.046 4436702.652 3473562.908 3477029.043 0 0 0 0 0 0 0 0 606905.9392 660711.9197 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3916281.216 4004144.182 5335989.097 0 331.2028_176.9 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+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl Multiple NA;NA;InChIKey=HNICUWMFWZBIFP-IRQZEAMPSA-N;InChIKey=NPDSHTNEKLQQIJ-UINYOVNOSA-N;InChIKey=FBUKMFOXMZRGRB-YFHOEESVSA-N;InChIKey=CCPPLLJZDQAOHD-FLIBITNWSA-N;NA 331.2028 176.9 2;2;2;2;2;2;2 331.2468_169.7 0 121019.8117 0 0 0 0 0 0 256342.2418 0 0 212747.8714 0 0 0 0 0 0 0 163974.6168 0 440550.8724 381092.7911 217357.8683 256697.7097 184413.2168 250279.4225 402545.826 403735.3387 299909.1263 0 370282.0839 290138.0301 362942.675 163356.5322 270501.6005 320877.8101 315898.7178 215304.9773 204223.5693 238720.5927 268651.2731 96990.03819 267836.6301 357269.0458 51441.63338 0 0 0 0 0 0 0 0 167320.3749 286099.5726 172716.8632 200229.0807 281169.1339 150305.4311 299408.5522 774217.4372 1540120.653 0 178628.5825 260221.6723 136605.7142 250386.4332 225084.9011 261665.0582 248455.6734 225861.9383 197360.305 220228.6656 298919.2062 202869.3306 160588.847 139929.0764 255652.6347 274492.8269 142825.9556 266798.8774 196601.264 324446.7988 280978.326 280629.4974 260104.8209 213373.6302 324575.9763 254853.4106 311937.5364 219418.348 214232.7591 284927.8538 188801.6798 0 0 23370.89216 0 61176.47954 33627.4836 220439.7582 176832.8815 205745.1459 247787.2125 261068.6571 195989.4924 115526.6287 278006.1495 253662.8109 298750.252 289798.6051 227913.865 273523.1975 171055.3538 1024358.139 276609.1828 168114.9624 403783.7017 468078.7332 357110.9291 315390.2923 0 441214.0717 157066.2453 669689.0912 389922.2579 515535.639 403237.4007 323489.1134 501729.2788 360240.5493 260871.2197 466583.6958 0 0 285248.0405 530025.4694 290364.9955 630467.9599 0 285071.3405 0 0 0 148874.8079 0 0 24176.61136 98317.8558 0 143585.7787 1322438.202 209617.2699 351104.5027 349189.264 223749.7013 361379.8751 274282.9873 314037.5676 349824.4757 288354.5385 320330.6909 0 0 427847.1311 382496.3769 322932.2463 296388.8347 269738.0681 288008.8077 328629.6014 201457.269 408765.0561 315396.1386 420152.5635 349219.1038 270913.6557 334914.493 370161.1967 337752.8809 418296.3185 331675.6679 302905.5854 366084.7977 410953.6553 433063.6186 177945.0039 0 0 0 331.2468_169.7 C19621 91018-Trihydroxystearate M-H Unique InChIKey=OISFHODBOQNZAG-UHFFFAOYNA-N 331.2468 169.7 3 331.2536_239.5 3399338.783 7935677.693 7210070.599 7104141.524 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 8278525.214 7420437.184 7907686.3 5138281.669 8253069.94 8337210.187 0 0 0 0 0 0 0 0 0 0 381960.7808 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 0 7757685.16 7840164.624 5185342.33 5471463.54 7055736.485 7059669.083 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 0 0 0 0 0 0 0 0 0 0 0 0 0 7406422.859 6726334.894 4870812.225 6354202.85 6940899.939 7040476.976 0 0 0 0 1632132.423 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8519628.014 8544820.337 7022504.001 4201574.953 331.2536_239.5 C11896;C13364;C15413;C15421;C16184;C16513 Taxa-4(20)11(12)-dien-5alpha-yl acetate;Ethyl icosapentate;Eicosapentaenoic acid ethyl ester;17beta-Hydroxy-4417-trimethylandrost-5-en-3-one;2-Methyl-5alpha-androst-2-en-17beta-ol acetate;(5Z8Z11Z14Z17Z)-Eicosapentaenoic acid ethyl ester;EPA ethyl ester;(7Z10Z13Z16Z19Z)-Docosa-710131619-pentaenoic acid;Docosapentaenoic acid M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1] Multiple NA;NA;NA;NA;InChIKey=SSQPWTVBQMWLSZ-AAQCHOMXSA-N;InChIKey=YUFFSWGQGVEMMI-JLNKQSITSA-N 331.2536 239.5 2;2;2;2;2;2 331.2624_255.3 116815675.2 175161194.6 141960547.5 142936587.2 1079794.749 1293802.703 0 323153.3239 1384074.147 0 362628.5043 227023.1461 960279.2169 0 579154.8043 0 397779.8521 231961.9941 0 0 523550.2384 0 0 1955146.806 1292219.276 1308938.623 0 183544.0361 0 0 304250.0396 0 1661488.291 720604.9187 362506.3979 1024194.403 224004.7708 0 0 21266.47263 0 308962.872 0 164655.2569 1200456.71 1269392.499 159807440.6 152079787.6 167499253.6 120672179.1 175994250.1 178814998.4 4152054.526 4257192.918 1591148.652 1502465.637 5587416.858 2329775.765 2198825.936 2162477.024 2031564.363 2371148.037 3114128.777 1801245.735 1534254.877 1522577.845 2265544.512 3515743.255 1394510.828 2258007.125 1698675.496 1621838.389 4711568.022 4595223.504 2213751.319 1638471.664 3476780.363 2468089.052 1576233.373 1783318.821 2694365.464 1933443.736 2013995.77 2002054.237 1572207.034 2465179.898 2810916.747 2888131.301 2281016.579 1547840.793 2230968.806 1665152.022 4483425.667 4327503.373 182261094.4 182633953.3 119564935.6 141384258.8 165585854.1 164382932.5 3533939.7 3453665.043 1063420.228 3596118.467 2255309.696 1217591.918 2565283.229 942542.3624 920711.8001 2593066.694 1329204.385 1317834.469 1061040.34 1354473.459 2649207.699 1541223.607 1729508.017 2837371.608 1608597.905 1697366.586 4009169.711 3827074.963 1195504.231 2521896.201 4957811.192 1637647.899 915539.1818 2392264.641 3757986.925 3108493.86 1255838.998 2985858.127 2415946.416 1021679.477 2708103.671 1415686.948 1366683.062 1871727.229 2317936.946 1581915.918 3562948.962 3679225.315 172314512.8 169785917.5 153208519.7 135518817.8 142827480.6 142566210.2 610249.247 636174.0947 251315.7419 0 9864713.039 0 0 0 0 0 1420490.928 0 0 0 0 0 0 0 0 1017739.246 1032611.162 0 0 549689.7851 43232.95504 0 219179.551 0 0 1833470.76 2476763.099 0 0 0 0 0 0 680051.2349 716631.9745 162903558.3 161712902.1 159666694.9 117530461.7 331.2624_255.3 C15373;C16527 5alpha-Androstan-17beta-ol propionate;7101316-Docosatetraenoic acid;(7Z10Z13Z16Z)-Docosa-7101316-tetraenoic acid;Adrenic acid M-H;M-H Multiple NA;InChIKey=TWSWSIQAPQLDBP-DOFZRALJSA-N 331.2624 255.3 2;2 331.2745_287.2 3695649.761 2604663.253 2891310.169 2764993.888 656776.9523 649539.3661 0 456726.5174 423051.7753 461922.8568 561913.009 474338.2779 577246.2298 397921.9069 543197.8214 695072.2178 0 532362.9011 488459.6881 362600.421 461308.0103 483130.3964 439063.9085 486275.6924 672249.19 838280.1395 665439.8504 464170.452 0 616516.7904 0 477526.3363 607702.591 755626.8239 554186.6867 708213.8233 634714.0079 0 0 958619.0055 661805.8183 0 454857.7199 508769.0604 847131.5034 739372.5774 2584438.006 2493560.147 1384121.091 887143.6328 1795651.709 1773025.021 412244.7531 341156.5601 1022850.334 1113516.232 0 996610.5274 0 0 0 0 575869.0776 0 745740.8425 0 0 622293.6654 0 0 0 0 0 644608.6212 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 664700.4729 522568.9949 1802680.94 1836840.104 998924.2667 1117441.625 1726205.591 1819845.712 0 941416.3805 0 0 0 0 554226.9385 0 0 0 0 0 0 0 87383.50444 243093.0505 272385.8865 0 0 0 398293.1149 0 0 0 0 0 0 418875.5315 1779146.41 1525191.225 0 486807.1076 0 157263.0319 0 0 2783923.037 0 285348.5253 0 1179338.267 420748.4094 1963739.472 1659668.157 1290451.477 905055.2777 1555892.378 1635145.63 483285.6878 295958.1496 0 0 0 0 0 0 0 0 1518441.5 0 0 0 0 374554.4475 0 0 0 303870.0237 391109.6852 2035114.578 0 0 0 0 0 0 0 270569.9156 0 0 0 0 0 0 0 588005.0027 279948.9289 1835452.08 1815921.31 991531.2087 0 331.2745_287.2 C01389 Phytol M+Cl Unique InChIKey=BOTWFXYSPFMFNR-PYDDKJGSSA-N 331.2745 287.2 4 331.3724_255 291239.2951 914231.1549 618038.7194 741220.6953 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 806376.1666 722106.1505 1071523.073 426606.5141 732941.9329 629823.4549 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 694012.994 634964.1058 310968.253 552636.3164 782006.8583 814348.1871 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 613813.3886 487326.7806 678001.5524 565803.5166 529136.8345 551679.3852 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 634478.8112 619282.0502 669451.2102 411095.4918 331.3724_255 - - - - - 331.3724 255 4 331.4779_20.3 1033433.004 0 0 0 272942.4378 1036246.029 368462.9653 415723.8372 360002.4949 401951.4024 585494.5808 631828.5203 566934.5362 393950.8322 388917.8191 385073.2555 2846425.839 379785.8577 391247.1693 380344.5531 368983.0935 399166.6429 337914.0846 360982.259 333992.1224 932235.7094 362244.4086 377987.7304 463742.5801 383815.0683 418915.6651 398600.8153 414754.9036 412647.7108 436745.047 318096.6453 405159.8723 451229.9175 367401.5762 363633.0902 428243.1038 1127056.873 1425491.59 388845.1755 314898.4776 315366.0383 0 0 0 1099199.462 0 0 153109.6444 135399.4966 439758.178 340564.7781 579684.1094 370223.1621 431207.2668 260448.7422 287587.9319 386874.2984 414236.8102 605275.2022 484671.1775 610261.0443 629139.3383 491038.3828 456642.7415 493923.3807 550547.1471 691573.5207 563399.7872 369900.8103 522777.401 662931.7069 626368.5278 422789.7425 657354.7181 592435.6987 711342.0715 610757.2033 502640.0151 699657.5777 586840.5208 281012.5621 518530.2395 775424.391 608263.2718 595422.7578 593567.4667 487659.247 661653.4154 552056.8447 109717.4582 2044003.408 143445.1543 154256.082 506329.3886 3874467.08 347624.2039 301797.5099 501834.5942 470290.4245 512030.4773 591543.152 516172.75 628620.9484 586766.2267 357309.1859 452905.5951 423448.1726 435490.6794 439530.2041 409663.4931 512593.0362 605656.5113 499825.6175 453809.8901 532975.7197 389516.3917 318452.3183 393066.5867 463622.0297 1761827.989 448045.2226 441793.4961 465020.1957 401243.8428 370783.9188 581029.3749 435278.9393 398783.5701 535635.8115 554615.7877 524451.6186 537552.2583 467387.9385 518131.2042 580297.651 386251.7336 401634.966 209587.2396 462674.0243 172436.2141 880305.8471 661037.8772 302090.2075 439356.2339 397238.5521 455428.4969 439984.1003 422130.4438 424859.0955 439732.3033 459570.1382 512666.0731 463079.9644 438952.9872 432064.5759 532358.7299 476946.449 480613.7644 488628.2934 474704.8989 432432.7476 430994.2066 415700.0984 416912.3938 478376.3954 465225.3485 436435.0179 440003.1476 457998.2657 475000.1331 445136.8782 469075.7045 443534.1117 492973.1841 441968.2786 459539.7089 490405.7381 476351.3349 461247.7004 517701.0825 441146.9189 459651.2057 1248180.693 685669.3773 3336624.13 465976.5582 331.4779_20.3 - - - - - 331.4779 20.3 4 331.8737_177 0 0 0 0 230730.5127 133931.5364 280111.6259 294366.5008 276541.5105 275726.3943 248773.5113 473335.9619 399772.6301 462615.9555 481470.4152 467944.2365 425143.5816 428654.6912 425592.1306 425964.1808 428429.6334 424539.1632 456565.2443 335097.5122 356804.0957 438401.362 352795.3527 378155.8608 469527.4733 75717.69032 473397.0564 408441.2691 445667.176 430075.7924 444189.4188 126855.5332 325359.1962 336787.0118 19518.26765 253572.3062 25797.69174 256970.8868 271369.8822 317938.0349 317299.414 287702.6249 0 0 0 0 0 0 191010.1581 130518.0425 435696.798 386947.2362 372252.8802 350963.7108 465622.7467 234449.0087 329066.3175 278604.0639 331150.9424 0 347722.4606 297291.5347 293325.415 382899.9645 277172.3215 375571.9497 329068.6504 337798.0797 288439.2942 234550.9904 448898.0893 334588.6572 403479.9281 430040.8157 548235.882 329104.9772 324821.0813 498128.8979 143632.3495 326297.1491 213325.4762 369351.4023 441061.4994 219648.6718 387825.0783 315510.7565 307809.4756 218873.1446 204892.6602 280971.6379 0 0 0 0 0 0 160415.511 229052.1041 0 315126.5022 369520.2076 197657.2132 332188.0015 406821.2353 420099.3255 365611.652 396910.8426 281777.983 333719.2061 343707.9778 481851.1273 496896.8582 316927.4863 406732.4636 341380.4256 454386.4437 246716.8184 275237.2364 436456.2802 270370.3787 121178.8258 390235.2062 321793.911 240066.2979 0 271353.3636 357852.134 393210.1428 264581.1608 363158.0871 296344.5628 475947.1557 425740.0131 338040.0092 349482.4726 245033.6192 335628.8816 289056.6178 0 0 0 0 0 0 172169.7211 187894.3762 253647.1101 296356.7 174484.6166 271394.6418 234353.5423 315434.026 0 0 552166.0466 408141.6613 303323.103 500024.0663 394751.77 411881.5343 398449.596 392287.1687 398803.9922 370708.7391 228530.2634 296715.9478 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.8737_177 - - - - - 331.8737 177 4 331.8916_156.3 213202.237 204861.1075 0 166205.2271 382056.5794 399575.001 723936.1349 664029.7679 566496.5494 540122.025 417781.0734 472214.0712 538827.9385 532827.6662 682242.111 330940.7009 594220.6802 712002.887 678789.1746 670318.0399 633811.9857 458377.2421 765147.1515 650483.2326 447287.651 371730.195 666187.5473 526553.4653 454949.389 433066.3126 684952.3358 625793.2689 606611.2403 632288.3255 544463.5847 309273.586 575666.0412 524837.7034 558319.6852 486125.2326 430912.8157 292829.0068 170886.6356 312409.6158 295964.1189 247151.4726 144803.3227 202860.4049 0 227050.055 194538.0012 158597.7893 638620.2344 501560.5662 611846.7248 720551.2159 676893.5574 692342.6915 707674.867 688792.4237 781546.3134 703619.4958 598938.2578 452483.1211 207733.7136 508251.4439 463742.3514 161823.2395 468467.9617 572355.033 353235.6078 432550.1719 638836.8805 603026.6561 526873.0029 405854.2306 495963.8268 506980.6559 431839.0275 441115.1134 554668.2334 430583.9956 332470.0105 496215.0149 500441.5819 440654.5512 532915.7605 497712.448 550814.0552 500297.0503 568349.0511 557422.2134 495069.9725 376257.3536 110689.3237 165066.2638 0 0 145448.7539 124704.0715 584628.7488 571181.509 484798.1668 614050.9645 556476.2331 620285.9499 621192.1941 639661.9973 583413.6192 417636.117 453854.6438 544127.4838 479092.848 492425.9481 497249.8085 484631.9561 623569.9657 577870.3455 534096.1037 525880.9611 784060.3836 797693.8294 433904.7736 696511.0669 513926.0771 433029.5637 629934.712 438238.7497 529654.2364 342593.0124 410491.1384 580879.6345 508335.9394 496249.2116 424731.9407 457675.4079 450070.5378 609065.8922 395018.5437 542192.5242 327272.8818 225472.3486 200836.9186 0 0 242938.4095 283866.81 0 680617.9869 538749.6648 324775.8396 689709.3014 681752.4727 731874.8708 568028.9293 555764.5517 415132.8842 357717.755 535693.513 631100.7165 602119.7301 477831.3093 452682.341 328547.5163 449922.0675 503181.8725 474401.4526 687030.283 714996.7805 369968.9329 420934.9099 292236.0855 346056.7907 405643.8654 667479.3455 0 448677.8701 293691.4775 508431.7406 328733.5116 216444.6179 405688.0929 422199.3353 0 408063.1761 0 0 0 0 0 0 331.8916_156.3 - - - - - 331.8916 156.3 4 331.9581_20.2 173807.1846 0 0 0 0 0 347303.4681 382433.9624 365595.1901 283670.2813 265897.2746 0 0 598687.0181 352860.3518 250210.7476 726136.5479 322198.0539 366350.0269 325317.1803 187589.0216 366071.1918 181943.2934 631014.8092 0 0 284042.7449 261411.3092 371278.5064 385458.777 359399.3092 262348.2773 0 495505.0301 406396.6993 149864.267 232683.7719 215894.2058 354597.604 262526.6498 390977.3892 320835.9989 195947.9252 297258.7106 0 0 0 0 0 609108.0376 1046545.386 1288208.419 251416.174 250701.215 317598.8538 312689.6883 322145.5977 298188.3309 288987.6142 215396.2578 264341.1472 270960.2838 271936.426 338264.6735 291339.4609 334585.6448 332740.5893 275032.2854 297607.8573 326187.6471 332706.4438 341818.8015 309878.3749 278148.8117 291063.9007 299570.9244 295347.3647 294306.8253 324079.0122 285916.3157 356616.6857 322896.4994 281767.936 342947.4004 303029.8044 192683.2053 323884.3229 357399.9357 316748.2114 302035.9904 307188.6673 391854.2505 227760.8253 290598.743 516333.1959 151505.2208 405557.6813 332567.3824 543324.1373 283245.6958 304264.0124 267058.731 312712.6797 302644.0901 329906.4199 307818.9268 333186.3793 353748.9448 320455.1558 1281362.368 306615.1978 295890.0035 293721.5642 285821.4139 322751.4617 294875.9851 322282.896 310848.1674 303424.1043 305916.8066 315816.5788 318502.0561 315966.453 308031.2021 231456.1001 319996.8975 301960.4635 284525.4761 216539.1655 221329.0095 344957.3498 275519.0986 294074.5206 362715.2073 268113.4216 308744.3578 331281.4734 328211.0034 302124.545 343007.0359 321982.0334 265595.9259 224540.4391 228617.6844 1115200.415 440817.3737 971618.2484 425306.5967 321111.3537 307496.6568 354620.562 320318.4604 316187.7019 313235.4921 283761.8668 314889.5646 358850.0341 313590.3658 298525.3923 353334.4543 301912.0836 278862.6281 278402.3183 338776.14 376828.298 276794.949 317659.9148 306070.4394 307338.1489 333996.1359 244209.5447 301509.799 325197.5319 350996.4627 317965.9624 215836.2756 257025.6873 294987.2694 312304.9658 281669.7748 236807.0839 332188.8627 295649.2522 244108.7082 318237.3365 284824.719 382393.4116 0 202340.4596 643960.8234 237022.2018 331.9581_20.2 - - - - - 331.9581 20.2 4 331.9957_26.7 0 0 0 0 3772757.588 3362322.757 0 0 0 1764308.238 1745512.02 6821095.796 2954968.351 1298480.285 0 0 0 0 0 1468085.903 0 0 1705131.208 0 3334573.241 2868623.359 1007387.29 2726994.716 0 0 1372275.098 1540824.792 0 0 1738608.525 0 1135354.14 1352311.452 0 0 1833459.399 0 1929535.425 2011117.378 3041116.526 3214097.924 0 0 0 0 0 0 2985041.428 1750104.851 0 0 0 0 0 0 0 0 0 0 1027900.585 0 0 2143465.603 0 0 0 0 1829666.401 1568652.161 0 0 0 0 0 0 0 0 0 0 4172471.149 3427498.615 0 0 1055433.516 0 0 0 2731081.789 2609379.367 0 0 0 0 0 0 2222048.797 1712101.472 3319005.347 0 2486610.031 0 0 0 2537606.001 1487969.857 0 0 1326874.223 0 0 0 0 1858046.878 1511072.895 2741183.837 1378513.796 1542935.246 0 0 0 2985606.121 2186403.481 2480565.671 0 3091271.63 2355629.596 0 3398533.061 0 1446205.121 0 0 2640947.033 2679538.869 2077848.146 2779643.519 2865515.037 0 0 0 0 0 0 2029992.276 1316438.482 3390958.957 0 0 2516788.456 2005615.05 797513.6897 1547081.742 0 0 1421500.855 1946292.764 3378654.212 0 2054988.222 1696157.249 2329296.023 1000267.262 1328901.518 2537002.488 3006082.163 2224062.281 902543.6635 0 0 2738916.786 1556502.699 2322125.103 2973115.058 0 4009837.281 2412276.881 3008560.561 2981603.835 2393349.868 2937094.163 2874109.516 2890038.952 0 0 0 0 331.9957_26.7 - - - - - 331.9957 26.7 4 332.0132_39 0 0 0 0 0 0 398883.682 0 0 591920.3984 1145865.888 0 0 817850.3148 0 0 0 372742.9607 0 694557.5472 0 703863.777 307974.9738 354591.2213 0 0 286185.762 0 324969.3716 196171.1833 295116.7661 967353.3338 0 0 491166.5024 379722.8969 547441.3804 296249.5676 625150.0349 480025.0444 929654.3691 356939.5481 875060.8821 350331.5392 0 0 0 0 0 0 2031835.849 1207666.515 255532.12 271182.9651 0 312701.4163 0 0 0 150417.1613 2264087.073 505157.4077 478717.7745 0 704975.5945 660454.6098 150193.1202 524345.9085 702037.1224 412444.7854 1459230.881 1075456.685 280989.9414 285815.0936 530353.2386 857346.5102 196160.1882 211748.5386 894656.4009 1173336.005 954422.2759 1409437.358 0 768469.917 777510.2445 0 0 0 1032869.034 535339.7629 279683.2962 228075.1627 376106.4357 307431.6636 731526.9871 1661936.708 0 0 1199887.987 0 179251.6486 646761.3619 0 0 0 221894.3988 0 897323.6521 563680.6748 0 0 0 1649225.718 0 0 1192795.389 591299.4411 0 0 0 138135.2949 148356.3576 0 590891.7017 0 0 0 2182187.954 0 0 1592315.042 0 0 1214321.372 1116235.907 1114546.349 84560.56436 1118034.622 424394.9765 258998.8524 128592.4848 0 0 0 0 0 0 0 228070.2192 146888.6014 431777.637 372611.5902 589770.4544 248179.9481 349557.5166 1825947.457 62130.48838 0 928878.6707 0 197928.8887 0 263039.114 866288.7241 239766.2848 136566.7483 1845308.508 142620.198 1446175.655 1220786.242 616945.6715 1576388.85 0 908382.011 640788.3326 305738.0874 1483672.725 2723982.822 299469.937 0 207674.5073 648475.3002 269578.308 482314.2527 0 0 0 0 0 0 0 332.0132_39 C08404 Glucocapparin;Methyl glucosinolate M-H Unique InChIKey=UBTOEGCOMHAXGV-YCRREMRBNA-N 332.0132 39 3 332.0897_20.1 0 0 0 0 0 24942.29255 0 0 0 0 0 0 725163.9277 0 1335126.575 0 0 0 0 0 0 0 83237.91445 95923.44433 0 0 190197.1719 0 0 0 872535.0135 0 0 0 0 354011.284 37946.1673 28019.96866 0 0 107093.2418 0 0 1000947.635 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138661.3718 0 0 0 0 0 0 490131.6776 0 0 0 0 0 0 765825.2045 0 0 0 0 0 0 33550.59546 0 229291.9085 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351199.8303 0 0 0 0 83977.17156 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19802.72991 0 0 0 0 0 0 0 761046.4619 719706.1907 311653.6512 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 103945.6188 0 0 276193.9419 0 140906.0239 396337.3448 0 1743405.159 607557.871 0 0 0 0 0 0 0 156396.7891 0 0 0 0 0 0 181354.1578 0 0 0 0 0 236019.3134 110983.48 0 0 0 0 0 332.0897_20.1 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 332.0897 20.1 3;3 332.1719_175.5 644890.6962 845700.2208 1544636.706 1415466.514 1898809.86 2001924.003 1508739.335 1348727.348 627959.8433 206165.1742 1464049.785 3073991.051 3792567.485 127366.291 402349.4826 180739.8627 374712.0369 441732.985 216268.9234 760029.2626 50290.54993 548029.8458 2155917.801 2698860.686 1655589.522 1494938.829 1815950.464 258996.8129 208936.3191 356785.5529 103123.8964 60817.8266 255162.2952 0 169737.8254 260452.404 340982.3988 443042.8462 37495.35186 151402.6145 164728.3605 1277895.222 206170.2975 123289.2697 2642936.272 2848213.329 1047013.538 1348621.467 792722.8523 645091.8694 0 0 1226328.557 1233576.352 1329406.891 1735654.316 518360.1014 489923.2629 476312.8575 1026045.606 575944.0981 467352.1221 1118191.072 4479008.253 521273.0324 473635.5788 1475547.507 3446519.991 524563.6278 401022.607 478187.2112 401757.5006 1033198.467 1000617.667 417456.4421 431864.8576 453803.0225 3845682.068 513299.1393 2466755.494 621970.2697 838492.7917 469416.3427 548052.0276 485067.6882 559504.3135 703334.1921 479837.0357 517293.3288 446532.9821 502350.7509 1542881.972 920533.6647 922172.6248 433787.8421 440972.0026 0 5659055.58 906773.0358 0 865910.7735 878295.1204 844287.908 620075.8698 592196.3989 676945.104 541318.3103 604909.6067 534883.3571 694545.866 593802.5599 635880.783 463095.7941 493219.5607 517780.0101 623717.0513 652188.2658 690570.669 782289.3708 538153.9257 810364.715 764991.6969 628409.7631 475063.6525 585878.9697 535080.7767 1405547.889 648345.0256 885904.2825 582416.136 818580.5688 681354.8305 728338.6487 935558.163 627414.4175 543194.0548 1221144.006 574621.4097 636663.2453 656575.3122 632728.7693 702134.4099 1371248.929 0 5410767.621 491263.8197 0 572048.543 831824.5528 810845.0984 2644849.016 661215.3506 472852.3781 550742.5742 400788.3753 369507.2103 382583.2619 3132095.709 618621.9826 2389829.646 419987.217 336477.4137 986140.0146 5822761.54 315802.5513 2852317.209 523968.3915 747324.3739 765537.7404 311973.6152 2188620.42 375259.8993 366658.5912 450698.6582 2006388.233 379451.9731 515993.2896 816670.5181 652899.0334 417700.0686 426247.2155 708820.6893 407771.2963 1160568.868 1030055.689 606422.0523 605934.6019 563619.9059 0 370414.2808 510211.4568 332.1719_175.5 - - - - - 332.1719 175.5 4 332.1759_26 0 0 0 0 3522453.266 4209653.037 0 0 0 0 0 0 0 1128214.116 0 1997457.283 0 0 1854539.521 0 0 4153731.903 1696328.004 0 3360741.416 3238551.424 0 2431981.896 0 0 878186.1051 1486757.151 4715676.414 0 0 0 3914186.905 2158856.195 0 3220697.065 1329514.82 3366723.628 1059277.78 1523355.809 3563651.521 3690452.318 0 0 0 0 0 2098298.676 4546540.189 3288043.846 0 0 0 0 0 0 0 0 304818.6799 0 0 0 0 0 0 0 0 0 1867505.891 2260413.344 0 0 0 0 0 0 0 0 3746280.744 0 0 0 0 0 591378.6821 4809311.872 0 2145425.795 3565731.955 3103925.231 2761437.65 2449970.037 0 588220.5185 0 0 4930497.78 3906402.336 0 0 0 0 0 0 0 0 0 0 2416245.696 1566408.674 0 0 0 0 0 0 2717761.194 2590634.979 904524.5484 3561791.267 0 0 2898943.261 0 695234.907 0 3214352.357 478919.5725 0 0 1279401.633 427611.4661 0 2948677.087 2475788.462 2585666.364 3921653.942 3354130.446 0 0 0 0 0 0 1507667.514 2049693.629 0 0 0 0 1783043.89 1292261.539 0 2184734.393 0 0 4148464.686 1998662.689 2719591.203 1663282.553 1240687.56 3542314.298 1968390.978 844436.3208 2923558.72 2589113.913 1999122.964 2838958.562 935311.2047 2989096.544 2864666.375 3213723.001 4832613.459 4579604.317 3856973.421 1528072.036 2754104.618 1921469.151 1285907.217 818972.157 2886288.302 3296598.397 4006868.598 0 0 0 0 332.1759_26 C20512;C20636 Tryprostatin B;Deoxybrevianamide E M-H2O-H;M-H2O-H Multiple NA;NA 332.1759 26 4;4 332.193_109.1 0 834650.5723 421211.8009 384381.414 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 346059.6594 228687.1033 746161.2413 529363.3491 384198.9693 407230.1512 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 402731.6156 346270.7501 439321.5912 408695.7743 369141.0248 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345837.0362 319207.2291 418056.974 418476.4456 321537.2227 269346.7344 0 0 0 0 0 0 0 0 0 0 33151.45629 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304927.1104 453500.6238 0 332.193_109.1 - - - - - 332.193 109.1 4 332.2657_255.4 27343953.32 41386692.56 33574032.62 34099864.95 403592.7242 403316.9561 0 196127.7252 430986.4833 0 203041.8525 140697.2794 263598.184 649932.3874 196296.4273 0 196137.5551 187208.833 1200956.189 856672.7646 254947.0897 171119.9709 142267.9353 508976.7769 401381.5318 421511.5386 406627.2357 286902.4461 683285.0484 1033284.417 309018.6206 51048.21298 463814.3082 237767.9076 168275.9466 277743.3859 397403.6172 490113.7623 0 188051.812 1506613.884 211422.7578 311304.9983 117775.8514 401271.809 363041.7991 36173266.01 35782498.14 39454012.66 27774761.16 40758072.07 41455505.41 787228.8724 813845.0013 1160224.219 1737904.313 1125178.306 553602.2175 995076.9778 616315.6118 1035348.278 449627.8225 620626.811 1162770.154 1585806.494 0 680377.6693 637172.6526 350795.6399 519127.2152 1785183.592 875556.2916 860664.8153 913993.3802 2583327.832 577802.28 652532.5312 610468.2422 1364208.369 1240958.704 699415.4556 1101396.303 611510.8389 444377.6296 1327166.821 421798.006 494588.254 504087.9952 425213.9876 1574901.91 1375006.796 2361112.102 930025.5842 866128.0511 42596262.32 43114430.32 28121091.49 32747575.72 38332473.25 37978451.8 694382.6758 782408.6561 0 799883.8932 1407741.16 315221.5905 461834.2299 0 0 524932.2923 425256.7202 529036.1933 581647.0748 258673.9285 581982.5898 752185.1217 723893.1346 560521.9438 1340282.676 679789.4705 828825.6752 795238.921 0 514716.9211 1076544.497 568829.9756 232805.2943 478392.5341 658116.0484 660914.8384 695348.0248 557880.7184 445957.9981 0 520150.5659 1381840.673 667209.143 1196924.745 736190.8225 2013557.73 746937.9213 786003.7634 39951608.94 39475343.22 35234361.79 30019984.55 32115746.55 31520064.11 0 0 0 515394.4358 1625236.639 0 2139632.216 0 436024.1781 0 0 0 0 0 0 965552.8912 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1191730.147 0 0 0 36184042.74 36014306.49 35433701.02 25711072.37 332.2657_255.4 C15373;C16527 5alpha-Androstan-17beta-ol propionate;7101316-Docosatetraenoic acid;(7Z10Z13Z16Z)-Docosa-7101316-tetraenoic acid;Adrenic acid M_[-0];M_[-0] Multiple NA;InChIKey=TWSWSIQAPQLDBP-DOFZRALJSA-N 332.2657 255.4 2;2 332.4764_20 106890.4284 0 0 0 798019.8374 1703148.691 123393.325 117753.9243 353223.3112 126757.9091 735505.3395 78361.92927 361292.0391 106414.4891 118627.1429 490430.313 122587.9973 109951.1418 183471.7066 478612.8315 100139.4881 592384.3295 280052.9702 92210.28794 1301581.171 923696.3728 100003.7061 660932.4642 131807.3605 103357.2873 313690.8521 123877.6921 87478.05137 107256.1033 145125.233 111383.1736 104024.4919 189588.6854 130707.2923 100989.062 160486.1563 124083.9403 118549.4194 125939.9397 724799.6316 1086957.832 0 0 0 0 913497.724 857434.1621 215418.2887 138348.8423 208493.7025 159581.7814 204771.8526 183227.2611 158898.0822 126490.8341 161293.1039 188167.1373 184632.9244 606914.664 189832.3574 179785.253 224069.8723 196972.7031 191427.9628 192967.7843 206928.5247 227412.7601 206351.3221 160169.5875 451404.2236 229253.6305 192332.9537 202203.4858 203616.9865 192392.8869 223166.2645 208187.1213 270661.9187 242335.1974 187682.6007 1549139.705 202905.6259 258179.6835 207307.0257 198660.5134 224615.2642 192583.7509 196524.5874 205689.2911 2650112.038 819852.1458 366307.8817 180260.7312 616895.0207 158925.9908 198499.1126 200849.7535 246410.2209 210249.2313 242502.3147 280833.9443 253046.2557 288258.8975 316705.2181 1157047.339 207216.3011 221279.3463 463786.9036 235406.5061 217690.6418 223810.6738 241022.5355 240079.3306 222158.7795 263914.5413 220199.3406 221871.1208 235073.9329 247722.6849 189952.3249 218597.8465 232739.0635 229352.3029 212328.6708 1969411.827 241750.0822 215721.9457 713873.7006 245522.5591 239973.73 249435.2654 241086.6501 241650.996 256697.3606 267102.1008 399499.1379 393698.9932 579394.1384 162670.0104 393002.3039 147336.9653 244747.1427 374914.6337 159904.2704 146288.681 254760.0956 176610.9083 175503.8878 1131734.164 160397.9235 187764.9576 206473.11 530033.8007 198267.5283 1210230.388 264553.3482 153286.3595 267736.7606 195480.4732 191470.7186 166310.5515 186445.4107 152615.6011 172770.6368 179169.2958 290183.8533 806948.9808 168600.3666 177544.4103 180370.4735 182647.7343 370740.3282 332828.5767 282875.2317 196251.666 183546.2636 261478.8892 224950.8013 168516.5218 232756.4388 181521.8824 163303.3477 0 2542336.255 1236459.465 175689.0638 332.4764_20 - - - - - 332.4764 20 4 332.6736_175.7 0 193108.065 306235.5546 280787.9332 796537.6789 868372.2985 543444.0606 471650.1468 287645.0464 0 524479.0585 1064209.611 1339137.573 0 177448.6597 43849.48955 137940.1102 128132.5237 67456.083 272305.9542 0 162780.7931 784850.0429 959945.8931 682184.8024 694290.4454 628380.6344 74526.5511 45351.957 148280.2417 40822.6577 42283.85783 115832.6154 33005.44755 82077.62912 0 104787.0092 157386.2837 36110.6031 53208.46936 32052.08816 502931.901 33333.05957 58091.48859 1088557.332 1146317.548 0 106281.8969 174251.9861 223618.0344 162672.0459 171609.5417 451365.5373 440571.5826 478613.5662 626923.7011 166619.6927 154890.9172 161932.2781 349656.9347 192671.0384 148153.6547 396281.7607 1715200.988 186347.6875 167431.1335 515844.877 1301284.261 172383.2262 132177.9977 134676.1859 126175.6395 359693.9712 355636.2552 120241.4986 134474.0937 143804.3831 1440474.773 172535.7873 875502.5792 216500.265 270402.3329 131419.0318 192719.4177 166705.1883 197695.956 231169.6815 160887.0041 178730.1269 140560.4117 169657.0923 564119.9739 355986.429 345332.4927 0 0 153207.7535 2141152.372 328384.9148 358705.0352 340476.6921 328286.3035 293390.962 186564.9602 194562.6712 212950.2657 172610.904 146657.7311 190200.541 204176.1329 200733.2408 213648.4786 162215.92 154760.8541 188274.2216 222339.3019 205947.168 232623.7734 277345.1009 203337.9375 307184.0665 317357.4586 199820.2368 179389.5762 193715.9748 190675.4618 542652.3884 226865.7842 309762.6935 186442.5463 278143.0584 252938.254 301657.3036 344475.5476 194125.1547 207175.2746 460707.0208 185662.1574 208407.3482 253143.4107 247917.5821 279606.9252 318714.2132 0 2153027.091 193491.7193 160838.9198 186429.3576 308064.9024 285566.4048 1025520.454 224185.5132 146258.2152 194082.0094 130037.6014 109397.9251 95477.30487 1220667.454 192288.733 896600.0302 120440.4951 113632.7152 340965.3301 2294090.558 124010.6939 1006638.127 193394.3678 277041.9677 279830.1352 97826.61799 798332.4503 94562.7674 117863.2559 150024.5334 741537.1233 124002.0662 178515.0414 275320.2885 231213.6217 135162.9775 148238.7258 226994.6705 150294.1816 394052.8013 373802.1447 222397.6452 194901.1269 150162.0617 134793.1448 168465.1734 125278.1949 332.6736_175.7 - - - - - 332.6736 175.7 4 332.749_29.1 19970681.5 4596740.766 6782375.866 8838116.574 16249078.29 15049356.94 25692848.54 28055930.63 18925483.82 25336053.87 24251326.78 22498687.64 22642984.42 25881190.7 23580064.19 26602181.27 24188020.78 23429806.88 26117083.69 24268722.71 27489880.33 23955313.7 22410672.41 23012242.73 20149601.07 20147158.38 23751309.89 25506179.88 25548795.76 20061167.16 23706614.82 25114603.1 24128475.73 24354643.12 27127393.93 18772235.05 26359429.05 23989498.93 24339260.59 22710077.34 25568467.09 25813146.26 22380061.07 25124047.82 15239716.04 15172720.48 8090134.879 5176438.72 4553112.577 4398048.056 5569220.883 4416804.733 21554292.02 22217336.61 24420658.07 24436993.07 24948019.41 25885036.87 27415378.69 24583672.67 23784710.11 23969244.81 22979895.38 24839420.2 22967357.47 21294757.54 22219652.99 21660974.32 23079886.34 24416385.95 24938453.75 24777223.84 22167687.96 19028674.79 25368093.65 23462903.36 23896793.69 22102950.99 21095049.87 22711049.55 25385699.83 23596709.93 22991708.86 24753603.88 25183864.32 22795836.41 25084487.61 23842748.74 25378358.21 24253525.61 23836600.98 23968812.11 22135419.87 20703411.65 5601870.956 4705055.075 2929414.627 4495527.129 7211749.064 6906451.3 21390934.91 19603490.24 21678275.12 25362967.57 21180575.47 23407257.39 25502497.26 29866771.44 27875933 16821257.33 22752082.89 23937337.75 20587617.07 23478179.55 21883399.61 26472993.11 27323356.56 24138897.71 22821336.62 22656819.45 21958022.9 21043355.06 24426734.8 23649535.48 25360728.27 24278598.16 23334363.46 25646508.55 20906269.24 21081635.01 26409366.07 26527178.48 20981477.13 24717289.65 26083312.98 20961807.3 24860236.87 26811923.49 22376893.21 24383246.34 18405048.05 20155583.19 5942173.44 5359744.209 3420929.519 4194196.569 5143060.775 8010851.101 24357673.03 23567954.22 22832981.15 24932870.35 23363903.45 23629105.22 24546981.41 23874269.9 23488411.74 19828631.8 22793343.4 24929867.58 19304669.85 27189566.27 18265694.16 18528250.26 14069482.16 27858368.03 23519169.87 21833480.8 21770839.91 28666032.98 23746346.88 20506794.11 24498564.89 21633009.77 22015255.94 23720843.78 26117146.74 22397142.8 28105730.09 26259774.7 20057322.07 27314132.41 23490882.03 22349700.39 24110254.98 23821098.58 22921578.64 7373870.934 7053251.142 6727965.534 22823782.26 332.749_29.1 - - - - - 332.749 29.1 4 332.7789_60.3 0 196789.8553 2349401.113 4522521.791 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 4990409.139 0 4790475.233 0 0 0 0 315738.02 0 0 0 0 0 0 0 0 0 0 0 0 0 325929.562 0 0 0 0 0 0 332637.0056 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1972773.643 0 5197652.003 5454265.222 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318882.0602 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 695331.4326 0 0 0 0 0 0 0 767164.2445 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.7789_60.3 - - - - - 332.7789 60.3 4 332.8488_139 1124665.238 463949.3144 505297.9864 505850.3805 0 0 932825.2583 601207.2913 660608.036 814737.9291 720095.6379 710192.0671 0 396339.1759 537293.4136 604689.1662 691468.5737 925884.9462 434197.2413 871970.4581 539787.459 0 833208.6632 490633.8082 0 0 458755.1098 390496.2989 383236.8207 0 239199.8381 579334.876 308207.2762 671005.1769 367495.8876 0 498637.7776 594098.7793 249663.3857 592371.2841 430678.8312 0 727463.3431 686052.1706 371851.6205 407227.8189 0 337605.9458 0 238504.8284 283752.716 180035.8247 828167.2292 781054.7051 745944.6416 1040148.968 888609.819 792845.8807 800998.544 420816.6348 527001.5193 370694.3093 643507.4028 375774.3368 608608.9918 755837.9263 709546.2905 751465.6118 750822.5704 681966.7936 877207.0405 662384.5278 421596.3685 788576.8203 529518.1998 743649.9022 891252.5357 434567.2496 824706.1964 764242.2944 587233.7426 908832.5542 441674.3275 394696.6584 404214.7743 456874.7252 716549.1957 815931.4364 658860.2931 315500.775 973319.691 657198.3066 381671.2106 406659.4342 389820.3831 342605.891 266958.3104 532270.8248 295822.684 426929.3103 464710.3673 577888.8141 655630.2 493556.4431 503497.4362 1016685.514 885157.0661 632867.3079 349338.5149 831786.778 0 769228.2812 588782.818 0 749879.335 652202.1205 575594.7905 540699.0142 883173.1412 924158.1586 561087.9603 391506.5512 599920.1223 646254.5523 824407.6745 789766.4718 646131.7243 520959.8787 635982.7649 686150.102 501451.0878 608755.3267 805957.2237 663211.8856 224283.2717 604415.6278 864853.9313 814899.1034 337029.8014 638197.3709 623262.4934 323026.0613 746490.796 564977.4021 419089.0128 622054.0223 301239.5704 269762.3295 405030.2796 772602.9646 685423.0722 1046892.635 975202.4098 665890.2716 898604.9375 312344.2748 519101.3265 530666.8389 1067897.689 311221.0056 657058.604 551299.8551 586267.4714 316892.7333 217216.968 585061.2621 375898.4163 1018213.1 974096.3646 301550.6622 323600.5503 357766.3236 774590.0831 598547.117 648698.8737 528558.3574 462261.0966 551338.8078 710769.3672 260119.2795 413691.0322 468181.9097 502749.1345 725997.2301 154137.9436 715848.0597 602755.8654 535741.5566 534056.7853 627132.8472 890568.7533 332.8488_139 - - - - - 332.8488 139 4 332.8499_18.6 361343.0481 585623.8549 240295.2555 391105.2496 2479233.503 2259290.952 1208689.801 654873.2293 2250141.645 3127363.349 1908716.285 2799139.32 629053.4973 2146483.784 849009.996 1352835.926 332265.7732 149774.7948 580946.1861 1059001.494 1093790.075 3088283.587 959103.32 1070361.92 2916153.978 2764788.952 965682.336 275936.7262 2127212.266 2447360.146 2521408.657 1836669.667 2277951.355 1789575.361 1732712.786 1827937.069 1901199.818 2672556.029 1245674.39 1479490.702 1444812.836 1610535.751 2583644.87 2360204.747 3157717.488 2683767.963 0 172039.1266 0 667903.7772 653345.3575 591432.2683 708608.0371 779782.6347 3454319.205 762049.1205 1877533.903 1316434.417 1239017.145 1328771.706 573848.1811 1027489.204 2071741.987 1530528.583 1047107.411 790955.9422 1531059.778 1027995.342 1182208.944 1069554.707 767495.0032 2032789.849 1036174.189 924177.3387 1212523.477 2605908.18 1739327.205 1026298.344 2424760.374 3036855.443 861272.246 991614.4407 3255849.264 3467982.657 1245709.011 2987800.132 2458355.921 1676608.44 1970944.412 3225553.41 1669958.031 1698068.061 3347115.406 2932975.027 609420.4461 574694.63 604313.963 645668.3118 238306.5618 415933.2642 662251.6193 259596.872 2848049.234 1049982.662 2356421.611 1744133.3 1705326.155 1679861.853 1860784.896 1569715.718 1394309.339 939696.9135 3566720.502 1762020.97 1665160.741 1241080.765 1089900.65 1658756.129 2281687.702 1700545.106 349532.8022 467442.729 2177612.744 1443932.066 762099.1329 1462618.95 1803803.891 2247882.685 3826139.725 1484340.061 3218554.933 1869002.655 2687749.481 1870468.739 2453680.084 1934329.524 2199568.864 3501993.876 1973201.478 2246813.029 2103238.012 3314558.104 319991.5711 0 398426.2728 1141458.745 0 192855.7427 155182.9229 1090315.563 2775133.193 964465.5224 599316.5058 737635.7762 2047349.545 3122427.848 2037411.818 2138107.734 944541.4568 2556411.784 3191749.917 2787376.487 2698889.632 2737577.62 1920913.1 2067000.092 1284740.718 267696.9647 636413.3619 2800039.131 1942964.722 2392553.614 505670.7958 2187938.096 2985658.288 2768916.208 2074036.606 2055237.766 1757363.366 1808741.042 3170860.149 2256075.716 1451124.569 922450.8091 2225915.414 2121816.091 2091100.537 99694.9376 49689.30536 20585.07984 146773.6814 332.8499_18.6 - - - - - 332.8499 18.6 4 332.8714_157.3 0 261569.4642 181864.1372 158923.8582 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124651.5231 0 0 0 0 188554.2304 0 0 0 251622.8358 157709.7188 245727.6867 0 185111.381 0 153947.4441 0 525958.7086 478419.1249 358722.5808 0 96648.5554 462936.508 0 355289.3264 369640.9581 479623.3808 306308.9271 0 265343.8164 0 293776.5016 0 0 221985.8947 0 0 269781.9258 0 240006.2937 0 176841.7386 0 0 0 0 0 40353.12605 0 138085.2153 0 0 0 213420.556 241216.7969 0 345429.2861 286617.1002 281362.0536 0 292770.0415 408854.6743 0 0 429348.3251 167283.0339 0 472418.5703 61859.20318 280783.2767 263338.5154 0 261106.7531 304644.0754 689990.7324 531048.9433 329480.4431 233067.1785 0 441879.4975 0 0 0 0 305890.4735 391506.3185 0 0 0 0 0 0 0 0 0 0 67178.00462 0 0 0 0 462463.6287 217693.8586 0 487734.8435 460896.2447 480085.1437 278351.2975 0 0 0 297673.4446 393329.9422 0 0 0 0 259166.3477 0 0 558156.5465 595774.0549 139540.547 0 195385.8421 482919.1893 178984.0374 68414.5744 0 312739.9891 0 499726.0039 0 362590.7278 416423.8447 262694.7169 0 249973.9828 301636.5157 460198.2645 0 136402.7075 89393.7664 0 332.8714_157.3 - - - - - 332.8714 157.3 4 332.883_24.6 8850843.231 16068703.35 4737571.77 4927686.31 13711967.2 12182422.65 4794735.627 24661480.34 9881832.234 13975151.06 26284738.48 21067991.3 11478670.3 15723059.05 21928831.19 40034226.57 37387635.22 20235139.31 25226304.89 18294443.44 28616637.31 17951541.61 9833837.484 12787365.05 14596858.06 12656698.2 8299946.998 25689648.29 19253625.48 8373332.746 9770509.826 9552917.201 22016974.86 20020736.55 13674725.83 7705579.81 21538179.78 15598678.42 6067517.461 7401230.748 10837571.33 15247878.99 35846721.8 20870341.87 12162594.27 12354296.43 5986724.43 5143089.216 21316089.85 23610660.37 5690181.745 5492155.587 8040802.748 8809048.859 17909201.57 42293339.15 26103392.78 12507815.11 12799035.99 23268468.48 18530991.74 9911247.491 23316094.85 11447326.15 12543303.59 8722017.732 14025429.93 19704115.27 15140830.06 11583466.34 7775766.744 15091405.46 7476721.886 6434999.439 8487057.766 30095031.71 19272761.94 11350648.32 14314129.01 9664313.232 11762607.74 12964820.89 21600037.24 15181224.92 23353281.69 15987013.84 14226510.31 9952938.176 11364922.63 21276724.59 18035402.19 41745091.87 15619881.43 16898991.91 5096329.963 5930191.451 25309125.99 14276940.58 8964241.333 9807144.06 8237618.272 7993027.273 18874866.18 12916068.47 17544893 9425661.392 10352401.31 10672933.14 13808755.06 12962853.82 31579508.95 22139955.76 12793752.11 25798077.16 9826450.07 18767982.64 20611353.97 15407013.19 12604209.64 15933891.58 8123498.537 7271084.744 14264998.25 17813334.62 53982196.45 31470419.66 9526249.949 17086700.3 24336900.11 41807828.89 16872720.77 19289853.11 17896798.86 9440596.601 15115021.22 13388784.01 15930589.49 12721934.3 16123803.17 11700535.77 11322605.8 11763398.76 8332383.619 8220325.006 14814622.46 14047605.17 7401979.768 7376854.474 7426055.952 7374097.625 21852003.42 5408460.459 6903002.381 6884426.096 13639767.16 13411311.56 7804950.033 21234707.15 38116202 16032442.94 15842572.79 25974221.63 17344417.08 20636084.89 17902293.77 16069829.35 25923409.38 5682479.777 6239416.635 18406537.97 44289175.84 13672863.15 9841689.069 30931416.42 28207552.5 15198232.03 24752389.22 14233204.67 13657605 25435313.19 12304567.54 17651209.04 15504610.01 15297823.58 12925095.42 10287885.77 9784530.695 6199120.466 7778956.884 14660354.43 19939371.08 332.883_24.6 C18677 Chlorethoxyfos M-H Unique NA 332.883 24.6 3 332.9202_32.7 10639346.62 29740670.71 26860985.65 27407441.53 6448591.447 5466167.673 6135791.963 7144495.083 6417189.402 4691660.132 6317637.291 4745436.532 2773784.653 3574321.121 4746512.024 5438028.291 5133731.416 5249071.038 6146480.296 4630197.874 4536573.272 5599102.007 5518259.907 4990349.395 6030097.752 4803697.285 6746838.137 4539344.147 4792317.047 4571563.667 5973021.778 4783355.58 5813154.552 4736483.027 4378608.06 5252357.946 3454264.824 5299855.457 5090242.03 6400051.375 4687612.563 6316989.897 8300936.834 4904681.334 5589301.715 6294215.309 26169558.41 22476999.85 21041803.07 29436726.63 24333077.98 27815148.94 7283866.582 5780855.525 5913814.53 5560182.236 8419937.086 4926535.425 6810577.087 5516712.12 5789740.818 5794783.282 6820542.955 6024340.251 7065720.655 6648619.398 5473250.071 4600205.936 6837627.253 4676725.356 4188645.646 6413916.07 6576590.701 7497636.005 4908343.127 3215670.514 7673026.498 5026217.332 4854434.775 5270679.382 3622193.504 5115251.922 3701883.661 4957207.079 4069820.574 5237202.882 4587014.479 3782400.786 6747794.09 4216564.723 5018659.444 4306711.831 6655419.69 6198696.954 23379484.78 25389385.73 26429580.7 23307974.33 26058206.6 26543593.69 8032472.024 7321365.866 4959262.07 5585752.74 4936808.449 7083309.051 4367304.898 5557279.659 6200306.393 5916225.012 4790622.52 6114522.792 6129750.507 3715102.675 5958146.28 5721230.381 5495693.164 5968724.814 5783509.552 7139748.321 8555355.976 8997547.851 4068555.775 4859649.868 4642394.28 4616726.96 6671449.078 4450663.153 3195873.454 3435877.557 4508262.67 4477657.499 5194038.671 4692754.784 2549570.11 6488462.238 4963426.969 5662897.232 3941277.193 3922663.431 4905103.976 5454123.803 26919156.37 27345443.58 27402539.15 23947302.57 24575181.03 24810332.18 6595198.398 7524062.99 5299575.933 5361525.468 7433226.199 7216334.893 4744266.312 5208143.127 4807086.197 4939390.759 7251316.545 5999786.846 5018269.641 2915296.297 4447659.499 5923078.975 4430944.821 4225902.793 5671725.827 7296551.078 7607712.259 4985453.162 3628777.779 4106128.482 6374481.962 4257946.203 4434170.369 2095466.402 5411024.521 6117392.739 1504078.759 3411656.562 7382305.53 7393416.438 6094436.121 4940254.624 3948047.419 5680274.325 7684041.702 27116564.69 28558932.59 24816176.24 5849436.138 332.9202_32.7 C17103 Costatol M-H Unique NA 332.9202 32.7 3 332.9466_29.4 3304774.179 2028652.641 3162825.754 2065928.994 4285876.05 2251033.035 2413426.516 2749907.624 1299418.723 2866309.258 2840590.334 2517739.314 3083449.4 3774532.639 1935074.721 0 2324564.342 1371603.275 1727975.219 3916985.61 3863070.355 0 3164239.142 2727868.491 1798760.94 1802126.329 2419974.355 5540421.281 2589929.568 2870367.384 2649557.356 2898024.503 0 2342794.92 3423552.821 4251496.408 4021129.126 0 2700345.238 2853628.383 2642577.907 0 2197814.569 3373166.384 1746150.12 1415249.93 0 1685681.923 0 822677.7193 2578662.869 2337662.111 2045061.329 2445111.065 2438365.06 3100784.753 3407764.828 2406368.161 1559458.366 4212559.565 3161055.494 3362994.714 2756590.741 3271584.124 2785462.446 2566955.278 3990719.309 4253063.789 2409592.207 4168087.703 2943249.457 1920739.72 1852559.179 1499490.633 2892652.892 4257388.447 885912.6397 4939743.486 3239152.075 2461600.204 3226780.719 2601220.661 3686163.977 2977305.588 2315706.598 2945261.81 2617226.414 2310058.148 2746753.171 3776409.753 2189067.25 4156199.054 1948519.645 991442.3164 1344066.202 1214573.414 607005.6463 0 2641437.156 2031752.75 3060862.589 1738671.252 2012115.179 904794.6264 2201540.184 1821333.36 3394990.993 1679840.198 3718241.618 1830629.485 0 3135887.822 3200821.208 3062873.79 1914804.52 2859259.895 1647936.257 2912123.117 4217234.946 3025038.598 2828082.395 2357817.874 3231086.036 1558912.797 3291969.861 2456007.579 2655235.851 0 2958675.608 2927615.98 3081407.658 2906549.543 2452949.208 3464050.981 5219876.594 3870445.175 4729634.189 3520613.66 5380050.316 2752814.399 2235064.023 2068499.388 1366507.386 1102070.818 806265.349 0 2882293.813 3159895.205 2246233.468 2319943.177 1955560.744 1887553.976 1895630.276 2918940.362 2320329.038 2180410.27 2033944.761 0 2934717.35 3414900.416 0 3987196.481 3144278.91 962046.2722 3673014.338 1967278.587 2488534.196 1842110.986 2666610.057 3467696.589 2188460.449 3939578.848 2902212.773 1756833.713 4170049.976 3028816.855 2225388.045 3111086.595 3775760.668 3701438.443 3384250.419 3721912.884 2891331.294 4049053.609 3001387.657 1315288 1825335.785 1188062.639 3180037.681 1418136.664 3231533.432 332.9466_29.4 - - - - - 332.9466 29.4 4 332.9568_21.2 0 0 95582.9621 939087.0551 0 0 0 0 0 199104.5325 0 0 0 0 0 0 0 443066.0672 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 945347.9824 0 0 0 0 0 183103.2708 179386.8636 0 0 0 0 0 0 641203.2911 0 0 1373649.791 0 139064.979 103255.9665 1045273.426 0 243888.3439 957348.6698 823183.9165 126599.4978 193113.9801 906933.4965 581850.0763 375536.0183 211872.2501 190745.7401 251675.7455 0 193143.8211 218096.3863 579988.5839 498124.2958 640279.4794 445322.5751 190514.5181 175619.6503 499944.4135 150983.2532 651928.6354 602991.4153 0 216586.7614 0 682801.9838 501503.1021 1065383.146 228470.6178 496152.9593 202478.3777 0 193302.729 0 0 134022.766 594735.5283 0 359939.7955 0 0 0 133450.1711 182769.6661 214877.0619 969951.4907 1169942.433 708945.5397 0 497711.7453 180754.9243 0 0 203676.1031 149077.6323 0 404649.4952 514375.5804 504069.6327 132495.0056 0 216931.1188 214558.0289 169406.1576 199261.8464 677628.7442 145332.3781 545083.3129 205636.7059 0 0 0 0 0 564404.4674 0 0 0 0 0 0 568488.7344 0 0 1697434.398 0 340041.1221 0 1174518.72 0 285900.4186 235922.2872 0 276840.8794 290444.0469 286133.8555 240572.7167 0 623239.3919 0 314865.4134 298463.9272 0 0 0 527049.0158 249934.9864 0 0 268346.1152 280457.6259 550123.2885 0 213985.3202 273650.0664 0 229675.1797 0 228178.4371 0 379130.1128 0 267939.3806 334394.1404 0 251619.394 1079931.252 309192.1081 228548.8085 757000.7783 1320292.063 1019047.192 833991.4768 332.9568_21.2 - - - - - 332.9568 21.2 4 333.0164_27 3625791.945 873796.1737 897315.7453 1346371.486 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 978418.1888 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1468243.705 1500840.846 360294.5902 1133396.423 1332501.502 1403682.772 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2221033.857 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1529715.183 1549098.78 799191.6579 564165.0263 1748377.475 1547948.026 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2275884.941 0 1782993.035 1725762.453 0 990553.5082 1137049.67 1289999.944 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 1310288.807 1267501.368 847294.5794 2423268.47 333.0164_27 C10202;C10467;C16226;C19587;C19727 Bowdichione;Irilone;27-Dihydroxy-45-methylenedioxyisoflavone;DMI;Aflatoxin P1;AFP1;5-Hydroxypseudobaptigenin;57-Dihydroxy-34-methylenedioxyisoflavone M+Cl;M+Cl;M+Cl;M+Cl;M+Cl Multiple NA;InChIKey=NUGRQNBDTZWXTP-UHFFFAOYSA-N;NA;NA;NA 333.0164 27 4;4;4;4;4 333.0213_35.9 0 9686121.604 9952973.016 11084505.32 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 10933452.27 11018689.22 12777638.23 5344385.452 5512109.135 10573724.18 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 4843102.726 5241975.957 4994273.364 4302654.442 7390964.304 8546065.408 0 0 0 0 0 0 0 0 0 0 1996577.797 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 6869772.764 4043479.5 3455453.043 6220945.619 6622907.161 9042813.378 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 6878263.765 5844280.739 4062512.489 0 333.0213_35.9 C00943;C07497;C13835 35-Cyclic IMP;Inosine 35-cyclic monophosphate;Malathion;NS 1608 M_[+3];M_[+3];M_[+3] Multiple NA;InChIKey=JXSJBGJIGXNWCI-UHFFFAOYSA-N;NA 333.0213 35.9 2;2;2 333.0575_20.5 0 0 0 0 2700360.892 2563989.207 672950.7214 793374.8932 2699989.225 1439857.232 2079439.267 8145865.157 5492800.993 2529941.446 1120302.465 2149122.801 2461296.656 559042.7707 2673852.895 616509.9111 2821434.913 2145802.113 1850043.714 2762288.3 2438937.303 2388788.496 740709.7921 3738391.345 3079735.936 3556857.587 1851821.994 2177568.69 6802909.766 2521362.431 1551647.157 6749630.539 5203906.668 2694033.419 887348.5788 1807775.937 1150978.36 3445826.451 1553088.732 1551459.423 2331281.833 2389781.131 0 0 0 863137.2153 573128.8914 434161.8207 806446.0002 812884.0349 2004569.408 946588.4233 1751835.928 1816567.996 2737725.452 3873970.228 973413.8862 2199004.075 3454903.491 1632383.911 1402484.141 791584.8066 1056859.36 2544229.824 2015374.811 3096458.553 1815709.719 3882742.242 779218.1601 728704.0558 9597598.547 2317885.5 2399784.546 1690799.804 1964003.386 4861846.31 2241367.891 1704210.146 3606861.562 5496140.388 1368096.185 5003473.515 2860780.704 2715121.126 2250538.937 3127663.81 1770886.241 5023291.307 2344940.825 2387890.525 465868.3766 0 0 0 0 539863.8251 754024.4573 712187.9232 3034601.859 1826403.24 3548579.931 1204305.604 1662954.87 1423057.738 1704561.288 9020648.548 3425499.75 1059221.886 5324111.503 2201198.051 1751655.646 1752407.247 1715160.86 2220226.994 2216399.954 2572358.376 738689.2227 705446.1864 1295285.548 2483504.979 6181458.594 2963742.219 1659749.821 2717388.626 6595831.753 4052876.867 3280956.128 2255519.759 4718256.032 1294528.533 3740084.917 1741179.93 1535242.241 1599971.645 1402564.171 2115787.603 1854902.153 1864602.918 0 0 634796.0202 203060.4344 0 103497.0995 232059.9194 203838.4104 1906736.569 490262.5593 796478.373 896221.2691 2721783.116 3079723.155 3106878.657 4012427.665 1547756.175 4997340.117 4118358.091 4566528.318 5384960.508 2107022.324 1365519.609 3806605.932 974734.9121 183574.7564 198709.9253 2626916.586 4182276.347 1636206.143 831400.0764 4610265.739 3626344.171 6579700.738 3104141.267 1882207.789 4720820.229 4231332.075 4776684.071 3864063.287 2256203.523 3091050.895 2820491.52 1578858.724 1462411.514 0 0 269438.1286 1405319.878 333.0575_20.5 C01225;C04641;C04703;C10517 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;2-(alpha-D-Glucosyl)-sn-glycerol 3-phosphate M-H;M-H;M-H;M-H Multiple InChIKey=BMVUIWJCUQSHLZ-UJGXJMNGSA-N;NA;NA;NA 333.0575 20.5 2;2;2;2 333.1093_33.5 0 0 0 0 1293041.699 0 987858.5352 1359714.17 957956.6092 1015107.163 1089349.842 1735026.214 1059292.042 1064085.096 1173911.77 1482526.51 1306535.754 1333983.676 1217869.241 1547759.096 1273691.584 1172348.967 1040821.414 930159.1416 0 0 1009143.021 1352002.924 0 855841.8054 1174820.464 1613175.983 1751036.903 917074.7648 865931.7726 1001957.344 1117284.442 1118666.068 898729.3983 637532.5998 632934.6223 1436068.179 1775782.484 1324818.489 0 347329.137 0 0 0 2022070.681 0 0 466411.6866 0 1058166.348 958579.4245 1769721.16 1825964.481 1289651.259 1952980.729 927440.1724 2539681.409 950750.0344 1755097.512 628511.0382 774072.7076 1007768.946 950473.3024 1015745.635 623282.2878 1262202.552 0 1020324.689 1752860.231 1306050.07 1348624.822 791916.3555 1097007.41 810999.0613 987582.0094 954098.7941 1232633.358 0 1323393.679 1978765.505 922756.6278 0 767639.7857 1026796.373 1405026.564 1216492.235 0 0 0 0 0 1143549.271 1953702.09 0 0 0 0 1042967.298 1850736.312 1383064.176 1253166.652 982471.0473 816876.2612 0 985107.7121 1202358.57 1468386.355 1674498.514 1314200.601 1181114.102 1535487.054 643726.2935 788108.5772 990321.2212 1373446.788 0 0 1361741.165 860343.7852 493902.4068 1467410.05 1133629.934 1503131.515 1505667.946 2208393.678 1398885.534 1490924.497 1267909.873 433829.2375 1322546.006 688825.8646 1162163.359 596579.5856 794976.9656 724441.3881 0 0 0 0 2320628.196 1840114.35 0 0 0 0 1251309.447 872070.7563 817340.6867 947995.1518 0 973903.0272 0 0 1139164.961 0 0 0 0 621602.3188 0 1355214.821 765902.181 0 0 0 0 805101.031 980315.6563 0 0 1357069.9 0 0 1307319.465 1460139.964 2105103.769 1394356.749 945570.5803 599385.2695 2005788.032 0 0 0 0 1414944.663 853846.1949 333.1093_33.5 C08200 Neostigmine methylsulfate M-H Unique NA 333.1093 33.5 3 333.1332_140.5 0 0 46941.33011 69680.9118 0 42361.9926 109030.4985 566838.6343 112673.3243 0 0 0 304428.8616 0 230575.8257 0 0 93326.21384 120852.0998 92975.61242 0 0 0 300663.5703 171947.3592 53947.58527 188288.2899 0 0 0 0 779210.0253 0 102359.974 190412.3677 0 119339.4751 0 0 0 0 71129.67947 160923.5336 0 0 82936.23502 138524.4062 327711.6656 0 0 119911.1189 187546.4131 0 0 0 111328.7645 937472.1493 0 0 0 80630.22458 81708.02115 108853.0262 528527.2326 0 0 165820.4045 291946.0755 0 0 0 0 123941.7934 120542.944 46871.83516 85895.88226 0 0 0 152167.6733 52994.03521 244565.738 80132.11402 91648.1068 498871.6658 0 0 0 0 91781.43651 0 144601.1643 80916.50828 65634.57654 91029.94179 0 0 0 122364.6946 150743.8835 0 0 80809.71211 0 0 0 0 328562.296 0 98748.97426 0 0 0 0 0 58617.75917 0 0 0 0 0 0 0 0 0 0 120422.9116 0 0 0 0 0 687599.6537 0 0 82691.5252 148831.5685 76522.55588 0 0 0 0 102097.2919 0 118300.8744 0 0 0 199468.2847 0 0 0 0 0 0 0 0 0 0 0 0 0 106521.7376 133745.0827 0 0 0 85865.22796 0 0 0 0 0 588944.1507 0 0 0 98223.30235 0 0 0 0 0 117713.5433 150119.069 0 0 100103.075 93559.97706 0 0 333.1332_140.5 C20082;C20418 Pseudaminic acid;57-Bis(acetylamino)-3579-tetradeoxy-L-glycero-alpha-L-manno-2-nonulopyranosonic acid;NN-Diacetyllegionaminate M-H;M-H Multiple NA;NA 333.1332 140.5 3;3 333.1428_80.7 0 0 0 0 0 0 0 265475.0708 66175.99042 0 0 0 0 0 0 0 0 0 0 0 104711.4146 0 0 73536.75345 0 0 0 0 87851.63226 0 201433.4881 0 0 753061.0019 0 0 81081.91208 0 0 54896.51557 0 306149.294 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178759.5493 0 295354.0298 173248.6835 0 85601.39019 0 0 0 0 137181.9923 201634.1717 0 0 114676.5974 0 100137.4046 0 0 0 102862.9073 0 0 0 0 150934.5241 0 116364.6963 107970.6424 127181.949 0 0 0 0 0 0 803506.7479 0 0 0 0 0 0 0 174886.2671 0 213113.9379 0 0 150915.9096 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211200.1448 0 0 90149.57117 0 0 627144.378 0 18223.19607 0 0 0 0 82994.13695 0 0 0 0 0 0 333.1428_80.7 C08060 Carbazole;9H-Carbazole 2M-H Unique NA 333.1428 80.7 4 333.1699_175.6 0 0 139887.7518 317608.4599 142136.7467 107421.6966 229148.8808 85377.21061 147973.7922 0 149819.258 166744.2021 275629.1756 0 113531.4928 69693.41609 79192.60779 0 119491.6759 66295.13623 0 115311.9249 140350.4509 188098.0154 142958.1976 114506.8213 114673.8479 94809.23631 0 0 918903.0301 180661.7795 0 202708.22 102243.873 120492.0584 0 131916.8532 0 196087.5713 0 124849.6749 0 0 176273.2453 163450.5803 299568.5247 100718.2453 0 472520.7717 100816.2582 0 0 167626.4407 85407.40334 104683.9559 0 0 0 119951.8942 238482.8714 618670.5667 74803.21521 447742.226 180327.1646 0 150039.2001 328730.6133 33471.94269 0 0 0 127048.3549 86651.68884 0 0 0 322380.42 0 180765.7782 99861.90663 95988.97732 0 59719.90305 51400.25211 69596.5563 61903.52031 0 0 0 0 123713.2715 84671.76785 58814.99883 0 0 0 237029.6868 108517.9906 234978.9086 149810.6652 76987.51275 0 0 0 0 0 0 0 0 0 0 0 0 0 111976.1129 0 0 0 0 103135.0926 114849.5393 0 0 0 0 0 0 0 0 0 0 0 109650.5923 0 79347.45506 144282.3432 183871.2993 170380.9747 0 192926.9029 102274.7068 0 275071.0854 240139.0127 0 0 0 90112.74604 58452.99094 226215.1494 98195.02279 56222.56184 96938.89205 0 0 0 274850.0449 0 233143.3162 0 0 178045.4048 499785.4403 0 255807.868 0 66576.2354 75792.53678 0 178240.5195 0 0 151987.7059 153190.2757 0 0 116235.1644 0 0 0 83508.49521 0 0 148591.3707 71788.22153 76130.7994 0 0 0 0 333.1699_175.6 C07023;C07853 Granisetron;Clidinium M+Na-2H;M-H2O-H Multiple InChIKey=MFWNKCLOYSRHCJ-UHFFFAOYSA-N;InChIKey=HOOSGZJRQIVJSZ-NNBUQUNQSA-N 333.1699 175.6 4;4 333.1753_176 0 0 0 0 135610.3035 171509.9572 113825.6027 391820.4429 0 0 0 249800.9131 295370.6636 0 0 0 0 0 51323.86142 232346.5945 0 0 147984.2726 228107.7914 169102.7357 203363.7779 149650.3578 0 0 0 0 0 0 0 1208126.603 0 0 0 0 0 0 0 0 0 241885.864 225711.6901 43453.62066 0 0 0 0 79578.68131 0 0 0 273085.0836 0 101201.5883 0 0 0 309118.9464 0 333294.1981 0 0 190617.8628 233237.3417 1087273.819 0 0 0 144666.4446 110150.2489 0 0 0 267434.0715 0 185280.1349 0 86407.48338 0 0 0 0 0 0 0 0 0 105670.9616 114011.1324 120450.3703 0 0 0 216250.0828 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112300.2668 0 0 0 0 324951.5038 167352.1534 0 0 0 0 0 0 229223.6613 0 142199.7011 0 0 0 447328.7155 0 172184.3997 0 52276.39323 188776.6453 0 116184.8407 0 0 0 273073.7748 0 0 632432.5888 0 0 0 0 0 0 0 0 0 0 0 0 0 333.1753_176 C07853;C09197;C10131;C17973 Clidinium;Geissoschizoline;(16alpha)-Curan-17-ol;Astrophylline;Fortimicin KL1 M-H2O-H;M+Cl;M+Cl;M-H2O-H Multiple InChIKey=HOOSGZJRQIVJSZ-NNBUQUNQSA-N;NA;NA;NA 333.1753 176 4;4;4;4 333.2022_173.9 0 1852541.665 775374.6897 1045458.153 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 104399.2085 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2129511.29 2114769.87 1581003.411 821937.85 1544049.36 3062838.644 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1550739.272 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2022835.644 1258933.119 808411.901 1349178.087 1596835.071 1461533.75 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 1309596.902 957623.8263 1143604.52 1092118.741 1861587.055 989381.9374 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 964389.9521 1977382.91 1899415.314 0 333.2022_173.9 C10916;C15117 2-Dimethylamino-56-dimethylpyrimidin-4-ol;2-(Dimethylamino)-56-dimethyl-1H-pyrimidin-4-one;3-Methyl-19-nor-17alpha-pregna-135(10)-trien-17-ol 2M-H;M+Cl Multiple NA;NA 333.2022 173.9 4;4 333.2055_78.6 1368789.032 25977831.03 19897848.54 19793190.06 0 0 0 0 871233.3279 0 0 0 994796.1897 979177.8924 990205.0174 0 1042025.927 966894.4011 1141525.454 0 932371.0259 0 0 0 0 1140843.879 857100.9279 1012251.837 0 0 0 0 916317.0599 929946.7758 978870.4748 0 0 0 0 0 0 0 0 0 0 0 19551759.68 18821941.36 28886591.59 0 18655000.02 17535936.2 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 15993730.5 14219513.21 19310338.69 16706743.45 16028772.65 23397265.18 0 0 0 1170825.841 1163436.018 0 0 0 0 0 0 1163386.183 0 1155175.548 0 0 1021019.862 0 0 0 0 0 0 1146394.114 1102094.962 0 0 0 0 1238937.342 0 0 1363756.499 0 0 0 0 0 0 0 2086048.856 0 15139142.44 8647746.825 17130182.05 8111875.11 10127545 9834426.084 0 0 0 0 0 0 0 0 0 0 1898112.181 0 0 0 0 0 0 0 0 0 0 0 1236936.279 0 0 0 0 0 0 0 0 0 0 0 0 1404737.543 0 0 0 9459840.356 9175608.998 19483323.52 4616525.198 333.2055_78.6 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 333.2055 78.6 3;3;3;3;3;3;3;3;3;3;3;3;3;3 333.2182_204.1 0 770173.7696 1161775.417 1357017.199 506231.3546 502296.911 146530.1767 113891.9556 95435.56788 124334.3188 83243.33901 82426.02392 203532.3964 57553.87004 96992.90811 188896.266 102778.4638 235627.6642 171734.0479 137095.9054 166973.5459 98378.88146 224824.5563 150132.3785 470548.2239 483018.137 168537.8807 125061.404 115156.7481 598209.9041 113655.889 117161.216 296533.2018 146112.9508 154425.6434 836809.6057 164760.4651 62205.43162 79820.89762 170527.4852 98892.80724 72900.29867 64420.96056 88790.7297 434027.8435 419194.1166 1454967.01 1313315.847 708505.1248 587182.7436 720692.6899 914302.336 443998.213 431216.3134 0 0 0 0 0 112034.1887 0 0 149640.7749 0 178201.6899 0 59153.17665 105854.9461 0 118205.05 93003.82261 0 415919.3819 396909.814 70727.84857 79755.67049 0 67668.1829 53625.19753 0 111914.8318 0 0 0 222167.563 0 0 105046.92 0 0 0 0 426302.3472 399331.0987 1309444.506 1401021.217 473817.5752 362763.3074 1221780.284 1213564.239 478193.2405 507765.6209 0 76185.447 118517.12 0 132200.6875 80441.69105 0 0 0 0 74399.55977 71255.98051 121118.8275 0 99054.52423 146856.5313 73437.12482 0 484492.8512 485448.4575 112406.3007 116517.7377 105302.5186 0 0 180750.8311 168961.6055 163904.4034 0 0 168945.5381 96802.081 0 166442.6449 0 118734.6319 197213.6505 162779.6881 488254.2205 463889.2719 1242982.775 1290174.222 589985.1212 391911.2463 937377.9375 744712.0688 272513.3344 297305.7162 0 0 0 0 32271.65425 0 420411.5041 216565.8964 166497.3858 0 0 25538.73084 149461.674 371954.3495 91845.91858 0 0 281990.4657 287716.3624 0 0 55675.99146 0 0 0 44855.02433 0 225645.4314 90839.88377 0 0 0 0 0 0 228113.4757 255731.5401 1297200.316 1401506.572 515521.1851 966227.0485 333.2182_204.1 - - - - - 333.2182 204.1 4 333.2264_201 0 0 250667.3169 0 178903.0151 545875.2225 148154.5005 199356.5496 192035.4873 129647.6023 144165.176 87484.46858 177511.5805 83155.26772 171556.8842 101928.6839 127786.1989 137578.2254 169207.8323 156650.8805 103629.1209 108308.2255 169659.0656 227888.7435 199445.213 0 165234.8683 140293.5415 102126.5932 189214.6195 187823.9765 180283.3668 153264.2558 133887.0842 211012.0904 317033.4436 199332.2727 196563.1253 204433.0562 175041.1442 42445.05247 45953.85314 49495.90258 69558.10438 431658.5755 83741.07937 441974.402 440665.0338 0 511123.9153 608816.9858 322412.342 0 0 156744.9934 146015.2039 145804.0293 92816.46501 117784.6635 99648.15995 220079.0012 105927.1234 418095.6316 271952.7445 337429.1441 79813.90135 145143.7602 245284.5622 90226.09312 160532.2074 103216.9558 77206.2566 698938.9714 263854.5588 90564.86406 125812.6433 74721.19343 128021.3407 156463.613 61408.27547 357888.5688 134069.0707 66387.87401 135604.1265 75014.83206 149940.6008 73197.83857 100524.0611 106327.7423 77928.3736 98319.26407 104017.0793 157935.7064 394346.5627 351289.5003 0 20501.4056 495479.7729 1026538.358 155824.71 0 0 180683.5941 153226.2175 159957.2688 131246.5146 146872.7952 133375.9147 351246.4614 149205.1127 121675.7155 111458.374 106473.0693 119283.4265 110454.7408 152532.3003 138616.1668 114828.0073 127902.3486 144336.465 214149.6252 233477.7102 140962.9979 125328.2281 133663.7232 127061.378 138704.3441 121606.981 186466.8761 132196.2007 137515.8672 135690.4324 132394.1889 143978.005 137896.5084 201420.3255 144524.5948 122059.369 135841.3196 153018.6448 185311.808 217445.8686 233693.2243 804259.0819 0 0 0 249486.3408 384751.3024 0 98478.42494 179125.2389 122461.2774 112165.1343 106672.3539 118243.022 0 120230.4949 106235.4641 154971.4876 210896.6661 183993.6136 107838.9299 146950.8833 149633.8383 132378.5077 130767.7644 232998.5391 338822.5571 157153.875 115108.3796 232419.7388 115436.8354 142675.136 105702.7544 147391.4119 152437.3565 167294.4018 142485.9221 116110 189496.825 109784.4362 178199.7892 97288.07591 132656.0213 0 325826.4782 1022902.949 0 152390.5382 362700.2503 333.2264_201 - - - - - 333.2264 201 4 333.2683_254.8 2537150.557 2745854.085 3196333.225 2055894.397 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 4140208.423 2768908.182 3947924.037 2627309.366 1781289.408 4300185.647 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 0 0 0 0 0 0 0 0 2697419.866 1933729.931 1894543.091 1749025.223 2458679.425 3625960.061 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 3206238.164 3515614.173 3080699.49 2442196.682 2650919.523 3480856.24 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 1670741.828 725024.3789 4296705.5 1985307.473 333.2683_254.8 C15373;C16527 5alpha-Androstan-17beta-ol propionate;7101316-Docosatetraenoic acid;(7Z10Z13Z16Z)-Docosa-7101316-tetraenoic acid;Adrenic acid M_[+1];M_[+1] Multiple NA;InChIKey=TWSWSIQAPQLDBP-DOFZRALJSA-N 333.2683 254.8 2;2 333.2782_275.7 10136231.4 16200727.49 10474864.27 10530208.17 0 0 0 0 0 0 1404933.143 0 0 0 0 0 0 0 0 0 0 0 0 0 1129712.143 0 0 0 0 0 0 0 1241556.141 0 0 0 0 0 0 0 0 0 0 0 973391.182 0 11193117.1 11156933.92 14921184.92 10176626.61 13662153.17 14357616.88 0 0 0 0 1857153.891 0 0 0 0 0 1634281.74 0 0 0 2359323.224 3071530.641 0 0 0 0 1889846.652 3204112.904 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2636703.591 1055147.21 15235988.66 15505470.6 11476083.54 13509875.07 12382175.88 11934318.15 0 0 0 1780313.378 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1235066.992 0 0 0 0 0 0 0 1849142.007 0 0 0 0 0 0 0 0 5270250.349 0 0 2068518.142 0 12801113.33 12374972.14 13567706.06 13187050.45 11245239.82 10691473.3 0 0 0 0 1268968.534 0 0 0 0 0 692996.7012 0 0 0 1609857.181 1085590.548 0 0 0 0 2869268.748 0 0 0 0 0 0 0 0 1708596.36 0 0 0 0 0 1728617.159 4757265.214 0 0 12723053.83 11998113.84 15461457.65 12316135.53 333.2782_275.7 C16534 131619-Docosatrienoic acid;(13E16E19E)-Docosa-131619-trienoic acid M-H Unique NA 333.2782 275.7 2 333.4381_20.2 0 0 0 0 0 0 0 0 0 0 1581073.088 0 0 0 0 0 0 0 0 0 0 0 0 1803424.529 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 108666.0007 0 142979.7778 133812.9184 131808.154 143740.6271 115866.7077 0 135829.9052 128647.2542 0 123632.9821 121537.1047 129180.8765 123937.1552 123306.7252 0 119434.8383 274163.647 132365.3879 149836.8664 117515.909 0 120642.6414 125399.4081 118714.2676 320301.0059 1186563.247 471921.416 444327.2247 133658.4707 151968.0223 109410.4608 0 117672.0234 145267.3258 232076.9288 122075.7271 119241.2231 615944.4441 0 0 109153.9277 0 4359207.869 219230.3309 0 0 106003.0362 894242.5935 88037.61025 110009.2044 0 54515.30715 134131.8395 248655.4882 251431.4107 0 231360.2753 128847.5758 313399.5225 101764.5443 174639.2805 49515.62439 79773.74725 134649.3737 116519.3063 105089.4813 93773.6145 309024.4066 93881.27673 111401.2581 215925.2265 117590.8918 114573.831 77398.8822 0 0 142248.3752 93096.79055 257120.1947 104776.5683 0 37525.13726 91917.54287 101125.4966 85660.54158 68050.21208 0 3589830.902 0 0 0 0 0 0 40631.05436 24002.73144 29224.29329 470315.007 22149.01946 16841.34385 50302.29197 400839.5066 49131.5632 22201.6639 41323.45082 805637.8029 0 53059.32683 0 43599.53859 281006.8063 65684.58016 28061.4089 26385.67697 39378.04686 9716.563328 54481.77273 39184.20374 25279.79501 0 0 0 21421.41049 252503.3262 0 45879.63571 0 4011.613919 90313.81266 4185387.58 0 1034407.895 28248.10492 0 0 0 0 333.4381_20.2 - - - - - 333.4381 20.2 4 333.474_20.1 0 0 0 0 0 0 0 0 0 504716.4857 0 0 0 15714.09373 0 0 0 294030.74 364775.4542 1505505.949 0 0 0 0 0 0 0 683127.9132 0 621584.3291 259890.5968 0 553564.0461 824718.6307 212488.7602 122454.6749 1630036.904 749170.9806 0 0 0 0 0 734250.3301 0 0 0 0 0 0 0 0 120685.0095 579303.1645 264063.8715 821809.3661 47660.63075 0 190814.4071 1626727.206 455910.9446 307650.1567 603870.0676 318789.3929 90483.44963 103613.209 80680.9504 117249.3217 390874.7815 771968.0966 443997.3278 67484.63149 417336.4838 336007.5528 358334.3345 629248.7464 85741.97864 252425.6179 62893.63511 59575.14219 76071.52491 341010.252 244465.6722 65430.94832 58952.84648 1420335.269 601562.4921 335074.2881 66028.19474 81010.88521 341049.2573 908219.0069 0 624226.3656 0 0 0 0 0 0 42187.24568 420996.7124 68047.689 43139.17697 778462.9527 88673.22331 578038.9909 46714.08894 58782.93757 0 27406.99728 188504.2535 0 174553.8253 56650.54019 71000.45862 414106.0847 352501.5131 881667.991 522627.677 488641.5911 448935.3607 244233.056 49274.3206 78508.59378 68701.56239 57695.52543 367025.0609 0 1199761.712 39705.80684 279983.6019 0 908603.0115 1406174.641 39614.89205 395288.5068 244727.2046 67088.27061 56502.22431 309276.524 1109204.525 0 0 0 0 0 0 102904.7079 99581.73642 866293.0513 96106.68227 111337.1105 96171.81183 327471.4298 179668.9304 109922.3328 285207.4605 1429391.631 1236991.239 144302.8975 508803.7178 1404640.352 127328.9748 457246.681 92878.84765 137086.815 136772.42 106599.1907 565068.4966 100451.2672 161269.1478 545950.7544 469880.1106 95615.99412 915709.6785 295663.6532 239574.4856 1161174.294 635195.6418 322598.6476 266341.7117 99619.24559 0 142743.1979 81714.24305 79409.64551 0 0 0 104392.6285 333.474_20.1 - - - - - 333.474 20.1 4 333.9233_28.5 1833370.367 1053639.555 633110.5182 690377.4576 0 0 0 0 0 0 0 0 0 0 0 3902567.127 0 0 749829.1052 0 0 0 0 0 750997.4819 0 0 0 0 431634.1407 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1379724.079 813721.1139 742311.4892 715412.6275 1012204.832 1156176.355 1230583.761 0 2445002.914 0 0 0 0 39009.51279 0 0 0 0 0 0 0 0 2883832.947 0 168218.3792 0 1719064.085 0 330775.476 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1782778.468 972616.1818 991928.3609 782310.4589 764904.5164 1066139.182 1514193.704 0 0 0 0 0 3517797.296 0 0 0 992273.3937 0 0 0 0 0 0 0 0 0 1383301.22 0 0 0 0 0 2699313.066 0 0 0 0 0 0 0 0 0 0 0 0 0 465150.3065 0 723893.9862 951185.6778 764462.5851 1009655.069 727592.0689 904106.5344 0 0 0 0 0 0 0 0 2072590.385 0 0 0 0 1270966.756 0 2818466.72 795262.5054 172264.9967 0 341160.595 0 1238755.612 609479.635 0 0 0 0 2967535.638 0 0 0 0 0 0 0 0 0 0 0 1063966.079 968833.5845 1191599.163 3584660.896 333.9233_28.5 C06911 Cisplatin;cis-Diamminedichloroplatinum(II);PtCl2(NH3)2;CDDP M+Cl Unique InChIKey=DQLATGHUWYMOKM-UHFFFAOYSA-L 333.9233 28.5 4 333.9554_20.2 0 0 0 0 0 1347848.091 109551.3309 104614.0699 1957104.404 72228.51138 930311.1049 0 633392.097 77615.12834 115395.7854 86220.24477 0 91503.91898 102310.4139 285361.9271 65039.14889 127093.3421 49499.61543 146077.5498 0 0 94215.35469 0 1105621.123 92058.37964 101052.8159 91887.08555 0 382901.4366 125436.7786 0 293261.4117 83766.0828 90728.60535 61622.24762 95874.08015 653752.6443 60788.39466 128509.7613 0 0 0 0 0 0 0 0 135160.5252 152807.0099 147091.7019 190789.6367 185015.1871 154407.6904 172046.8894 123040.3525 141903.5257 196730.3684 179905.0093 166589.5761 168204.3991 187407.4223 189514.235 143770.772 159207.1605 179465.3043 168943.2407 183790.7844 169045.2385 162855.0835 164316.0526 164862.0411 188631.8251 173464.1452 207434.571 188989.6747 234784.5651 152753.011 157825.4753 174579.6931 166272.4399 1361939.63 184037.6363 212961.7401 192205.6068 157635.1937 209980.2316 180372.1423 337385.1851 1272559.945 113298.9152 0 3689742.422 859989.3663 1068457.997 0 180276.25 105031.2241 103115.7717 160545.9785 89334.18171 136670.4079 104736.9339 185561.9233 124419.7255 1762303.67 127871.6462 101506.5864 94634.82614 109047.7711 65212.65647 103184.2112 119513.8918 106144.2225 92128.44089 86983.71034 113529.2795 108330.8667 118954.3984 101557.0606 916920.8197 61977.17596 91093.50632 859195.0396 1583148.347 884797.2121 115410.9398 74309.55811 69134.24363 156432.7605 70209.38645 112891.5083 113555.7998 100873.0926 92316.00807 116888.379 21661.56602 499228.5842 1398108.077 1979115.084 883749.4451 522211.8338 0 0 143859.1812 111996.1299 130285.3213 125963.1792 125414.3319 147690.817 109240.8624 117101.4642 145295.156 123894.5224 143148.5477 127093.9665 120670.0749 102565.9571 511922.9686 122264.4041 129278.5701 391675.6411 134263.5452 131021.9387 127082.9356 280706.0151 1826695.948 126376.4693 119876.5873 294161.2318 523309.7736 139509.8296 125630.537 120700.9614 1214099.593 449495.3227 112480.9982 114939.4126 114951.6691 137890.2519 130996.9353 572513.1158 382353.3257 0 2943381.615 0 125805.3151 333.9554_20.2 - - - - - 333.9554 20.2 4 334.047_28 5301877.631 4440757.363 4066531.627 4298302.137 0 0 0 329301.0979 189543.7969 0 0 1650270.896 707629.099 0 0 0 0 0 0 0 0 1913018.162 4875746.034 0 0 0 916384.3684 0 690993.2717 0 0 0 0 0 1973215.561 0 2858793.412 0 0 1893948.927 1294662.116 0 0 0 0 0 4093615.881 3823181.868 4638446.166 3299508.745 2995033.73 2799058.742 1552157.392 0 1265461.21 0 1284826.59 1104786.708 2907140.717 12400679.51 1368190.231 1169605.915 1257790.695 0 1292640.298 2490938.553 0 1087976.298 1138111.036 2255782.469 0 0 0 1033569.475 0 0 0 1118581.598 0 1058552.345 1250549.542 0 866423.4847 0 0 2153171.165 1416851.635 0 0 0 1099088.727 3921288.536 0 0 2749747.257 2576564.409 2785388.157 3907681.021 3537334.491 3424252.25 317359.9684 0 0 0 3042733.036 0 409484.4238 0 0 397003.8898 675193.0939 0 0 0 442406.8301 475653.285 0 0 398117.3115 0 0 3464161.051 0 0 2850911.879 0 0 0 0 0 0 1656457.978 0 912161.2166 0 0 0 0 6820042.027 0 0 0 3755920.432 3784895.506 4081460.598 4538064.67 4331834.371 4405095.46 186739.8891 0 0 0 0 0 3067839.141 0 0 0 0 0 838207.097 0 317991.717 0 0 0 0 0 5782720.904 547301.9305 3036083.434 0 534190.5221 0 0 0 0 0 0 0 0 1074522.762 0 0 0 0 0 4893005.457 4299579.927 5256992.126 5166895.083 334.047_28 C08472;C16628;C16629;C18466 Avenanthramide A;Albendazole-beta-hydroxysulphone;Albendazole-gamma-hydroxysulphone;Hexaconazole M+Cl;M+Na-2H;M+Na-2H;M+Na-2H Multiple InChIKey=QGUMNWHANDITDB-FPYGCLRLSA-N;NA;NA;NA 334.047 28 4;4;4;4 334.0601_20 0 0 0 0 210831.1381 167554.4133 34468.95473 38119.76086 232575.9988 133759.546 189411.7144 938787.437 431916.2298 252877.7231 79627.3027 234365.293 233313.717 22782.77946 289635.6517 24445.31166 229566.0111 194534.605 145109.9239 261467.9806 254768.1831 154520.1731 15774.30429 357878.6981 309525.7043 347533.884 188341.8554 224717.3651 646250.941 228620.1716 142223.651 567869.6783 492828.411 247101.5206 61182.51963 173782.8147 87162.32766 339210.2532 130890.642 133299.1197 155146.6698 134782.7834 0 0 0 0 0 0 0 0 128164.4621 0 0 115196.252 214824.3314 268256.801 0 149806.5721 228122.9992 86120.27856 0 0 321811.2448 191635.3021 130760.1541 201679.0025 113921.9808 238559.8869 0 0 394409.6465 165680.0221 154314.9008 106408.3729 129952.0497 371324.3466 154936.4565 115310.6412 275531.3806 423940.1018 80843.82013 359598.8379 211926.0615 216917.7769 163651.7661 231160.2582 118041.6323 326821.2051 144477.839 0 0 0 0 0 0 0 0 0 254939.3559 952703.2899 258157.7646 104832.1876 131283.7637 125464.2978 134214.7613 579812.8091 179358.0838 96403.13153 388487.2004 144526.6176 128411.8195 155782.5153 141539.5464 182396.8945 197243.3996 221409.5019 0 0 117117.8622 213314.0431 380406.6405 238336.4193 130646.3665 230089.5348 482646.7172 272698.4383 277390.7433 178937.1254 390720.393 112372.057 285001.3142 144167.4214 121822.4926 129308.9973 112991.8465 169314.6765 154394.2193 0 0 0 0 0 0 0 0 0 102949.5104 0 0 0 192137.3476 241766.2906 252791.0691 334748.4511 38529.63795 431782.9577 365695.1035 396418.1658 503037.0837 132269.7687 38959.37804 308013.7881 0 0 0 163459.6871 356617.7944 56991.46883 0 441572.6247 288243.5083 645132.5886 247354.2533 105804.7554 408905.894 353448.6289 474613.4215 330248.4776 154192.7736 204711.6051 159028.1322 38977.26524 27162.31953 0 0 0 0 334.0601_20 C01225;C04641;C04703;C10517 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;2-(alpha-D-Glucosyl)-sn-glycerol 3-phosphate M_[-0];M_[-0];M_[-0];M_[-0] Multiple InChIKey=BMVUIWJCUQSHLZ-UJGXJMNGSA-N;NA;NA;NA 334.0601 20 2;2;2;2 334.2806_275.3 1949644.956 3501795.568 2340074.564 2140340.088 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 2394720.733 2392504.995 3116566.851 1584835.577 2527548.38 2600209.695 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 3079448.436 2929422.972 1721899.521 2175561.345 2224062.659 2212987.936 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 0 0 0 2256634.215 2257856.028 2400242.252 2335199.543 1927774.059 1969632.889 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 1890692.331 2538929.066 2969378.516 2240098.397 334.2806_275.3 C16534 131619-Docosatrienoic acid;(13E16E19E)-Docosa-131619-trienoic acid M_[-0] Unique NA 334.2806 275.3 2 334.4365_19.8 0 0 0 0 0 0 0 0 1319091.609 0 36149.56237 0 0 824428.4759 15275.93741 0 51567.6579 0 0 818938.6299 0 3442428.198 0 0 0 0 0 0 0 747232.2555 396048.9081 116266.0126 1028290.582 0 1714435.137 0 0 1225760.503 785377.6004 0 0 0 292095.7739 0 0 0 0 0 0 0 0 0 34881.93316 35208.01709 96168.93756 1205926.746 1240829.566 104725.5573 101456.3316 1221455.938 636506.2751 591604.8644 197159.496 2006604.356 149988.0775 608100.4683 123081.4675 96229.61581 2084595.145 577907.3664 139833.5973 1342877.06 1300490.097 74999.38192 238220.1709 120067.7811 1078755.99 346657.6277 807273.6129 117658.4106 96215.30956 102439.5166 1305594.47 1248076.423 94123.14328 1673882.333 300177.1026 1662029.355 78609.73771 259661.2987 153729.4095 84671.64274 192560.0354 50430.85771 0 0 0 160856.3231 794810.4196 0 163253.9324 237638.8327 154609.3639 1764355.425 164235.7581 537762.1427 646255.1274 235044.4191 183643.0806 0 190211.0477 334871.2885 1188518.58 540791.3374 352449.8677 728669.4797 1064973.221 1052264.108 163247.0703 159815.758 155845.9099 152035.2621 171671.2289 170956.7495 1179954.984 139945.9316 468695.351 2706941.393 195900.2574 0 918738.2711 947218.9045 185591.3611 165475.8725 757851.5545 1084244.674 1548344.694 321915.8268 2497885.513 195264.9664 180474.9975 189551.0532 409066.1093 0 0 0 0 0 70224.78179 674108.0287 2229989.63 68651.41551 401115.0103 90264.45571 448461.9509 2522451.857 126745.0357 104842.1759 550015.5922 1004947.799 97685.92393 78018.21998 110278.6922 664629.4664 830110.2347 994249.4925 109287.0503 53640.84238 57899.7318 0 0 838743.1074 0 64968.82936 210883.2264 441464.9955 1564740.928 89382.90355 3566852.849 521148.095 51312.48548 151846.337 445507.4584 744736.8703 107892.1629 118468.4953 1548735.377 0 0 0 599730.9224 334.4365_19.8 - - - - - 334.4365 19.8 4 334.7458_30 1386263.41 0 0 0 0 2165946.094 2014825.538 1576884.907 0 1915790.281 839338.993 1052434.505 2803895.684 1635116.126 1636150.148 545571.1739 1536570.551 1800562.454 1228358.952 898778.3489 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110470.2075 250424.8136 234300.757 365910.3761 85773.6076 290674.9582 151327.3486 134567.5131 235519.6148 188176.8528 105340.87 327463.1141 318189.1195 412015.6326 419758.4877 92437.86814 194295.7353 0 0 234969.0302 249709.5384 271653.399 188232.6449 213018.134 260385.3843 0 231859.6554 300299.1252 186794.4369 0 300903.0201 239475.7671 0 204164.3309 344600.9737 0 344535.3074 302378.1654 0 0 0 205077.9907 0 182621.6989 367504.6168 0 0 0 229415.3468 144600.1621 482225.6941 70799.90347 280571.6957 306869.6582 269725.2349 182330.3049 0 0 0 0 287162.3586 136744.8377 199927.0993 104442.9089 190926.9152 0 0 202317.0747 85926.95838 0 0 362627.5239 143806.8093 142206.2815 318807.9459 288843.1489 0 286644.265 239139.5701 140758.0805 0 280171.0676 174108.1194 204507.1974 0 201396.7413 0 224099.2277 274700.0419 0 296270.1319 0 369571.6404 0 308564.8064 0 0 340354.1415 294218.796 0 0 333726.4268 0 149851.6993 0 372777.0768 0 390045.5739 0 218441.8256 274104.6727 211636.6949 142585.4063 0 61349.98509 129781.1506 123665.8292 0 0 150690.1485 0 0 0 0 137491.9009 141226.9217 162860.981 270578.8484 304471.0706 256437.5805 230464.1601 174518.106 310833.3386 304057.5361 319996.5969 287239.4849 0 0 267183.425 0 209641.7586 0 334064.6615 251786.3256 236488.4819 317224.2274 0 147676.5199 292811.1936 0 233767.6665 0 0 0 230211.3426 0 110585.0005 179574.0891 19492.17699 0 334.9331_139.6 - - - - - 334.9331 139.6 4 334.9336_34.9 0 1266142.261 2610674.573 2669488.41 0 1018685.175 0 0 0 0 404918.0764 0 1229922.888 0 0 1148448.106 0 0 0 0 0 488113.5989 0 111460.547 0 1276122.082 156075.0163 0 0 0 164213.2094 96814.13116 0 450513.2483 153307.0924 60873.45226 0 402506.0146 0 0 0 1277195.081 0 0 1357598.391 749193.5112 2289981.522 2522836.605 1818224.754 1879264.64 2530421.195 2589541.341 0 0 0 0 0 15061.13496 0 0 0 0 755143.2163 0 0 0 0 0 0 0 0 0 0 0 0 121456.4423 0 0 0 0 0 0 181821.6125 0 0 35084.24259 0 0 0 0 0 0 72394.6924 305952.3474 1215260.095 1826351.123 1762868.873 1320681.32 2296446.002 2371736.555 0 0 128757.7292 13074.16525 0 227390.7359 0 0 39025.56106 1370429.97 24479.94785 0 245279.7793 0 8649.076418 0 0 0 8851.528964 19050.24322 0 0 0 0 0 30336.35133 0 0 0 0 0 0 0 0 31539.40503 0 0 0 13946.10676 0 12072.41705 474441.1494 1351000.643 1895904.251 1232454.832 1330613.788 2120690.074 2165455.555 0 0 51492.09953 0 0 0 0 0 0 262345.2092 0 0 0 552725.958 1066890.476 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1523732.118 2106878.545 1378960.81 0 334.9336_34.9 - - - - - 334.9336 34.9 4 334.9485_39.6 1593047.197 282979.711 290014.3444 569262.5638 2406222.323 2369363.67 767104.4752 904210.716 1004515.051 2071463.724 1988101.14 1595576.839 942979.2575 1580306.916 840058.3916 1105724.058 761752.7381 746296.795 1256874.606 1314438.04 1028640.959 2160240.208 513873.45 1359477.118 1790319.273 1911178.395 716538.7064 770079.3893 1810255.483 1436621.204 1109849.709 1567263.352 1092584.894 1643116.126 1407744.475 998924.7843 1089558.177 1691006.968 899293.1835 1449433.302 1313880.45 1991280.441 2857498.234 2217805.526 2405462.701 2310090.026 88973.82349 292765.563 130716.1017 0 1172706.383 3429308.792 654209.5057 827662.5094 1851271.088 979244.158 1399512.688 1180985.35 1421479.527 1370338.599 1328342.333 1421297.672 2279365.334 1182754.179 919517.2087 781461.3865 953392.5911 1058243.795 739613.6945 1180885.508 983996.9572 1375717.392 634946.7227 639435.2574 1101762.653 2018834.599 1414964.04 877501.9247 1513932.883 961793.5877 867196.7974 1246131.901 1180941.769 1299326.327 1389450.43 1484590.409 1433930.07 1277481.517 968721.9138 1304461.458 1405097.108 1266274.245 1317005.9 1247932.228 3105304.058 0 0 0 1184393.384 0 444431.8306 431054.764 1719574.875 1033771.743 823758.1938 1250627.003 612304.9414 1677119.762 1713861.834 1396079.652 921595.0605 1248922.557 2155645.716 1275563.303 803602.8724 984438.5111 1526582.901 1334913.081 864542.6695 2001478.391 331995.6061 377506.9678 841104.326 1468876.194 1041909.082 1343879.497 1057965.827 1235038.889 2593310.217 1269145.494 1640248.698 1034793.267 1541685.219 1004111.158 2508784.361 1115957.562 1274227.625 1079019.922 2451062.05 1529714.567 1432058.703 948627.4602 0 0 0 0 0 767970.2003 438739.4438 465049.7885 1918763.165 683396.7249 844305.1747 797966.2998 1383850.433 1195909.838 1152081.194 1058865.403 830601.5629 994888.7472 3018606.658 1885411.773 2333022.634 1508857.56 1374974.449 1051050.378 990805.6055 465792.7623 603940.1266 1380402.505 994854.7178 1269297.873 497268.7595 1467674.129 2427509.61 2555805.104 1363720.571 1032485.487 2735649.932 1094375.388 1676583.975 1010117.251 1256204.142 1288968.339 1859562.715 1067222.628 1195535.894 0 1715429.591 0 1243074.87 334.9485_39.6 - - - - - 334.9485 39.6 4 334.9982_42.2 0 2040521.413 1849373.695 1878760.07 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 2075196.773 1844914.83 2073274.786 1703947.876 1574326.705 1784402.352 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1911803.365 1909355.664 2041389.63 1706085.763 2074967.063 2016229.119 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 1931652.173 2211738.064 1866168.087 1387377.168 1955503.065 2303645.469 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 1918087.365 2711536.543 1910305.188 0 334.9982_42.2 C10394 Pseudopurpurin M+Cl Unique NA 334.9982 42.2 4 335.048_20 1119316.536 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 0 0 0 0 0 0 0 0 0 0 0 5340807.979 5374762.454 0 5373167.151 5390276.544 6218007.732 5323201.43 5365931.647 5324282.272 5564460.39 5654473.889 5223159.074 5415931.193 5353628.617 5260094.123 5233444.375 5510279.859 5312267.152 5294805.345 5524731.986 5334011.42 5074521.321 5130660.583 5141118.158 5245412.297 5252919.978 5347814.57 6251019.814 5274437.694 5853551.705 5353164.501 5177846.322 5331424.952 5096100.396 5363342.819 0 5349368.182 5421699.615 5492769.28 5309699.563 5304672.941 5359383.667 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 0 0 0 0 0 0 0 0 0 0 267169557.5 0 0 0 0 4773343.056 4730687.293 5503971.319 4756540.362 4898268.403 4850062.042 4757780.116 4922382.73 0 4842997.331 5008224.109 4999338.349 4803627.001 4915390.038 5162313.68 4693326.634 4918884.67 5073932.778 4844988.139 4805521.784 4714441.888 5134504.098 7286468.128 5340548.443 5092429.63 5673040.82 5222956.162 5354158.299 5106504.18 5563705.849 4961098.031 5142462.186 5466001.929 5763695.462 5915837.093 5727240.183 6198622.715 5084109.733 4962354.932 0 0 0 15535426.66 335.048_20 C14350 22-Bis(4-hydroxyphenyl)hexafluoropropane;Bisphenol AF M-H Unique NA 335.048 20 3 335.0615_19.3 0 0 0 0 0 0 0 0 0 0 28302.39543 303249.8092 423464.6478 51907.65035 0 30335.73149 82344.56616 0 52375.10269 0 31547.08063 0 42756.95785 0 0 0 0 0 37120.59273 91534.16768 0 0 80997.30756 0 0 90170.58362 99683.56529 67353.30424 0 0 0 51367.27762 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210906.5267 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84911.6641 0 0 0 0 86875.52363 0 0 0 63979.39476 0 52045.77017 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38806.15033 0 0 0 0 0 0 0 0 0 50095.09677 0 0 0 0 0 0 345595.0812 0 0 0 0 125773.3234 0 0 0 152113.234 397574.4153 419261.1299 0 68248.51296 0 0 0 0 0 0 0 0 0 0 0 1680361.402 0 0 0 0 0 0 0 0 0 0 5471.763049 860222.6536 0 0 27879.31721 0 555463.8922 0 0 0 0 0 0 0 0 0 0 0 0 0 98215.03593 0 0 46737.35751 70787.57937 0 0 38238.33763 0 0 0 0 0 0 0 0 335.0615_19.3 C19375 Coronene M+Cl Unique NA 335.0615 19.3 4 335.072_19.5 0 0 0 0 0 0 655458.0692 0 228251.4619 245994.0527 343181.8817 938098.5538 276626.2132 125176.1344 157603.845 231451.5494 0 0 0 0 169374.4487 238426.9222 168737.7432 148793.3814 0 0 211416.7849 0 367197.2387 0 147551.738 0 170620.4855 139999.3085 0 0 233049.0585 137200.5416 0 125102.1224 0 156595.052 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356837.1994 0 0 0 0 0 0 0 461930.383 0 0 0 0 0 0 718422.4173 0 0 0 0 0 0 0 51503.21081 0 0 275214.9086 0 0 0 0 0 51103.5255 0 0 0 0 0 0 0 0 0 0 756016.411 0 0 0 0 0 0 1137081.043 0 0 108239.8608 0 0 0 0 0 0 0 0 0 0 0 0 0 167217.4041 0 720691.769 593094.0158 0 0 0 0 149919.1675 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183372.8773 205498.0149 0 158825.3048 0 200836.7681 0 274109.3432 167984.7387 141246.7219 0 173106.781 0 0 0 222300.399 0 0 0 410764.9113 207391.0128 212808.1844 0 0 214162.1877 0 145939.538 186212.9535 0 285649.2162 0 0 0 0 0 0 0 335.072_19.5 C01313;C09734;C10251;C10461;C10531;C10539;C17047;C17416;C17503 (S)-N-3-(34-Methylenedioxyphenyl)-2-(mercaptomethyl)-1-oxoprolylglycine;Farrerol;Coelogin;4-Hydroxyhomopterocarpin;(-)-Sparticarpin;(-)-Variabilin;Phellopterin;Astrapterocarpan;(6aR11aR)-3-Hydroxy-910-dimethoxypterocarpan;Cnidilin;Isophellopterin M-H2O-H;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl Multiple NA;NA;NA;InChIKey=YHSXPHNOIMTWTH-UHFFFAOYNA-N;NA;NA;NA;NA;NA 335.072 19.5 4;4;4;4;4;4;4;4;4 335.1013_72.4 0 44767115.2 112434463.1 110114364.7 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 121465940.5 121249983.5 51080316.09 53354977.15 148169512.2 147776009.4 14194008.6 14179713.36 0 0 0 0 0 0 0 14367089.45 0 0 0 0 0 0 0 0 0 0 14185952.83 14181321.77 0 0 14932373.21 0 0 0 14553661.59 0 0 0 0 0 0 0 14943381.49 0 0 0 0 14206023.13 143053626.5 144306025.3 50644734.04 49785218.4 141070666.9 140681131.7 6701162.139 7337281.036 0 0 0 0 7443157.921 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 125749090.8 125173923.9 49044891.02 50096627.93 131510340.8 130317675.9 0 8002360.846 0 0 0 0 0 0 0 0 8245431.118 0 0 0 0 0 0 0 0 8210895.114 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137806063.9 135103694.4 53381785.25 8437606.428 335.1013_72.4 C19469 5-Nitro-ortho-anisidine;2-Methoxy-5-nitroaniline 2M-H Unique NA 335.1013 72.4 4 335.1094_80.7 1342573.059 1451010.85 0 877520.751 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 0 0 0 0 0 641104.3331 716800.1952 1868964.91 1600173.113 1020291.326 960541.4808 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 0 0 0 0 643371.1337 784224.6618 1146498.246 1002405.753 694850.867 800752.9853 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 602740.7898 691245.9022 858054.0035 730948.8177 643353.9623 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 638053.1118 725317.5377 688176.8864 1213685.451 335.1094_80.7 C15501;C18461 3-Epihydroxymugineic acid;Fenbuconazole M-H;M-H Multiple NA;NA 335.1094 80.7 3;3 335.1576_35.2 0 1081430.256 2516027.026 2356817.899 0 0 0 0 0 0 230690.5235 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1797979.831 2304389.535 1753482.159 1176193.755 1951389.42 2384738.559 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 1124944.518 2090643.835 1420840.545 1190330.217 2314315.397 2267086.672 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 1166513.807 1786499.511 1420193.984 1318518.223 1896495.899 2027828.12 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 1500231.055 1976459.321 1238291.264 0 335.1576_35.2 - - - - - 335.1576 35.2 4 335.1874_171.1 0 0 0 0 0 0 0 93003.74686 0 66609.86019 82126.23652 0 204637.8195 63114.47276 100905.6658 160448.0589 41570.13596 86088.2942 69253.2333 134354.5514 55705.0592 73459.26946 541780.4186 0 37059.53606 0 78954.51629 69552.33891 68375.92962 150212.0609 0 125165.2411 214470.0977 83115.43189 165019.7898 129239.9182 113749.559 164729.5992 0 0 0 127097.4197 0 105787.0548 0 0 0 1037041.086 0 0 0 0 0 0 118694.4089 0 0 0 0 0 0 0 0 144845.5597 0 0 101946.7372 101001.1231 0 0 58347.48113 0 0 0 0 0 0 1029109.851 0 62648.5001 88830.15451 85512.73536 76915.30175 71056.43679 0 0 0 0 88726.26933 0 0 298059.5043 0 0 155423.1426 0 0 100207.3985 0 0 63549.68418 167843.3536 163316.2895 0 70043.15185 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94036.28079 0 0 190031.5994 56157.92096 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20059.91383 0 111640.4553 0 0 0 77911.45607 152545.5546 246702.5676 60913.68607 0 206869.9242 0 0 0 0 0 0 0 0 0 406482.8455 0 0 0 30960.95766 54823.07959 111862.7629 0 0 75003.45997 0 0 391755.2091 0 124072.1242 0 38651.49816 0 0 100543.0915 50244.27587 0 0 0 63155.00111 0 0 0 335.1874_171.1 - - - - - 335.1874 171.1 4 335.219_214.8 2028304.354 2688722.387 5319765.002 4022895.854 156029.8809 157079.2378 779536.6499 441500.7242 860394.2884 377712.8975 496756.6054 190956.9776 376974.613 273009.2616 359027.149 179771.2387 145480.0641 178615.6481 209498.9178 156254.1901 378359.1811 159535.7076 398187.8815 860203.6826 282065.2023 217080.4529 391641.4704 162147.258 304730.4455 187197.6931 354405.242 415884.848 250649.6254 341245.6965 518535.3151 202856.0652 150780.1361 244761.7951 348005.9413 166997.8009 180303.0905 302362.7885 148086.1492 811999.0787 733764.6047 770851.9009 2867116.017 4466380.076 3496389.239 3543953.746 5666178.771 4724151.109 0 0 487036.4364 248632.6012 583813.1336 323946.5193 502035.1213 254870.9583 459514.7385 508189.5166 1305634.587 735768.0451 585464.0612 0 2763745.3 2341210.497 219035.3692 0 659002.0687 286525.013 440896.823 771567.4107 0 603594.0391 0 503719.8735 0 70366.48018 824276.1904 567328.326 574281.5573 454854.6222 451067.9479 0 0 0 0 623978.9893 0 819902.9833 255814.4483 448528.2253 2248606.458 2637288.369 3138595.355 4013404.312 3808671.212 2677871.205 168611.1464 146605.6482 733082.8959 302703.6467 566534.3429 487125.6147 395826.4654 295163.0519 572332.8054 545063.2205 398658.4332 734119.182 174757.2143 715492.1553 376536.3202 891502.5558 561864.3388 753752.2681 161161.6045 454594.7419 258356.0533 421188.0451 419515.1354 379954.534 268729.7353 151925.3368 387267.8698 847966.9747 286473.1014 205762.5786 405180.4674 331398.7312 166440.8044 566865.1558 823573.7646 620597.5376 215514.1905 654729.2987 459817.5936 407837.233 357791.7458 152580.6189 5812910.695 3657811.552 0 1090546.445 1795052.257 1562337.02 0 0 427170.946 0 208329.1363 628193.3383 515213.4838 0 0 111917.5313 823581.3447 0 797725.0953 630836.3935 286916.9492 2075184.998 749393.0338 703921.7909 253657.4719 0 298481.7435 0 0 349244.4436 0 563995.6545 534821.6722 0 0 2525223.29 0 0 0 0 0 1024748.589 0 0 0 2552209.916 5444370.438 2111572.88 3821387.273 335.219_214.8 - - - - - 335.219 214.8 4 335.2934_298.9 3216835.954 2547166.538 2626536.581 2784859.38 0 0 0 0 0 0 55221.05613 0 0 0 0 0 0 0 0 0 0 0 53291.87943 141666.5036 310167.9946 351255.388 430843.0047 0 0 0 0 0 696004.6527 0 97210.9575 394716.6233 212512.7947 121429.768 0 472247.9743 107093.5956 138855.0244 73737.69705 95834.79388 303173.8505 306202.0254 7028117.504 7204782.124 5613869.631 3651292.564 7367634.123 8249205.69 545719.8461 575871.6803 757957.9505 493558.7315 497544.6803 388127.8548 412115.1002 796429.9852 676528.3007 490771.6925 558165.8101 557402.587 404670.3856 431838.8237 1223337.322 943869.7939 424393.6979 392064.8686 562525.9685 800422.1023 622644.5883 654007.8746 708688.1188 405575.8906 568294.9644 507109.2305 1085502.775 658985.2732 1033101.919 538573.2656 387030.3105 661218.6054 762920.5452 1435179.423 1543117.503 475169.0035 1156716.503 1161174.12 993452.769 480399.302 655752.267 582076.5687 5793583.202 9089838.318 4669093.69 4343733.094 6136978.618 6488206.792 120383.9541 139696.199 946894.6942 169953.4757 165140.5391 20876.7564 268700.3866 0 2170397.269 586095.4273 169205.3623 690225.7666 253292.8657 753003.1049 348996.047 357376.5402 717783.8591 143720.2597 2965819.987 2012489.824 225897.8236 255217.0075 362447.7014 1351073.471 269101.7413 888738.8375 0 240718.8059 171952.1337 0 0 1083157.574 0 2248194.791 0 1093750.129 128581.4768 742941.9388 1555979.075 1121618.275 200082.7469 179498.5616 7065758.083 7096292.767 4871971.612 3827156.878 5312857.64 5229921.924 36099.5498 63280.84541 811689.9522 1127523.18 461472.6325 76743.4635 0 942992.2689 0 144425.2359 0 1183550.975 9765.650034 0 119842.1664 624798.1951 0 159184.7855 0 103809.137 109686.5055 0 0 0 0 0 913364.6376 0 0 655506.2391 0 0 0 0 0 283543.2283 325230.7411 0 350507.9525 6508555.954 6856822.423 5195017.123 5346723.478 335.2934_298.9 C16533 1316-Docosadienoic acid;(13Z16Z)-Docosa-1316-dienoic acid M-H Unique NA 335.2934 298.9 2 335.333_102.9 0 481748.7883 336992.4622 304854.1817 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275184.2652 163005.3607 450823.7379 396822.8584 380055.068 317673.6993 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204561.7436 275453.7719 396401.7843 288345.3742 294596.5298 289742.0941 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287124.6348 274741.8306 268980.1117 375320.2003 285884.5645 309706.0111 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245702.9546 293389.0407 382644.6425 0 335.333_102.9 - - - - - 335.333 102.9 4 335.8734_155.7 2092918.714 936073.6049 664745.774 685827.7193 527917.6229 554850.0515 1278759.39 1026166.268 896293.197 579593.3367 659363.9154 772086.8102 816218.7706 599022.1136 618905.891 631231.0053 1201076.158 1602297.625 537713.7572 1269455.787 824691.5476 0 1339043.096 694215.9227 980066.7516 595874.6415 1007571.401 967561.1795 636129.0724 853562.2268 939405.1337 1096457.927 1303721.178 915271.6006 1305020.372 649924.0696 1321587.53 1341131.471 1662998.286 1331428.393 1043716.432 611216.1261 765985.1769 941987.5827 881474.0632 941617.4128 859015.0346 851037.3598 799073.7361 0 206279.9543 103170.0766 1124278.732 1295815.7 964840.9283 1229929.725 1159110.952 1236739.868 1328977.743 1086442.003 1473851.115 1375350.641 787245.8874 1134853.567 1372169.907 1721675.121 1445039.232 1052331.288 1179226.667 1267314.003 1123853.074 1045291.335 1705578.248 1734222.207 1000702.953 750036.3245 873786.4418 914173.7193 974552.1842 847122.0915 886948.2407 913323.5363 859350.3117 850164.7127 1148180.082 732531.5357 1072220.589 1110418.07 1261161.214 818545.3011 1322880.425 1043840.778 936061.1204 878216.9782 68332.95065 123717.8639 0 191887.2165 78420.22857 170544.8189 1430480.382 1550527.452 822088.6237 1257522.36 1039966.809 1155563.802 1282380.677 1061338.819 1008484.681 751752.6783 816096.3073 1322632.116 705171.1386 860025.499 1275700.396 1138104.375 1310067.293 966372.1565 1098166.618 1043763.01 2075030.913 2135079.412 1303378.748 1198364.635 879145.2682 888243.4108 1183960.075 969286.1928 459938.6127 690761.7578 850549.9744 1158768.45 866000.2547 1392760.433 858952.2329 1132211.914 1178138.544 1234199.396 905855.3737 1156569.235 1134382.549 1054256.709 178857.8967 138850.9297 157600.72 322318.8964 330114.2992 254189.882 1475145.811 1566970.816 869344.7026 1613684.169 1445648.591 1574727.405 1205136.452 1076377.062 974013.9445 853286.9346 1329560.348 1246875.463 967538.6687 787636.1717 793120.388 851196.5729 875739.7005 861601.372 1248712.455 1840303.877 1856531.844 722346.5392 695827.3194 919676.1104 1329978.854 814759.5256 708788.2373 711842.4171 894840.0767 1142706.934 1535900.34 988193.0146 961075.6877 1081496.773 920335.9329 870896.2617 877171.9273 1078215.742 1118221.182 385003.4719 337905.6038 267418.3932 658044.8322 335.8734_155.7 - - - - - 335.8734 155.7 4 335.8979_154.2 315336.8129 123326.7045 92367.93806 0 451237.0683 414901.3317 481147.5254 562851.5381 512389.7896 458888.0591 417616.4127 329416.3897 403655.4392 341919.0459 633591.7185 328222.5936 442863.8195 539272.9156 515606.5985 382333.0107 430040.2875 383240.1462 478234.341 520878.0477 314979.5654 262932.4144 465927.4881 379388.7738 453951.8618 337111.9465 382425.0181 420539.948 365716.761 379431.0397 355694.8545 310369.9944 403236.2304 295689.9256 269364.5945 247713.5271 295751.168 0 130269.5257 214216.0751 214365.2996 218801.9254 0 0 0 0 140431.5477 0 487000.3636 507251.2978 448103.5611 545692.5425 501071.7128 514711.9964 521991.7782 475111.4468 527835.9812 567650.4307 363712.368 0 0 192446.7834 0 0 0 424991.593 0 0 407312.3563 0 0 0 0 0 0 0 350705.7833 400870.0499 0 0 325625.6093 358695.1902 349441.9776 254603.6512 0 0 276824.5873 0 263567.3641 0 0 0 0 0 0 0 501596.4046 0 0 0 0 618793.4155 0 422946.4157 367548.3956 286164.428 379764.0889 502279.5532 0 0 0 0 0 347041.4797 353783.6785 0 339715.1091 0 0 391783.2125 315611.3387 0 0 0 0 0 345506.2988 0 276136.8405 304795.627 99751.3848 292445.6574 257402.281 310774.1576 253117.8943 0 0 0 0 0 0 0 0 0 0 0 0 0 0 465638.7602 304080.4617 476671.5177 269989.4956 0 298262.1611 0 0 249790.117 0 188594.0145 283455.5031 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335.8979_154.2 C17086 Tyrindoxyl sulfate M-H Unique NA 335.8979 154.2 3 335.9283_172.2 0 0 0 0 0 0 372780.5447 0 0 0 0 275049.7716 231534.0747 0 0 160286.0716 244738.9365 219261.4576 0 278990.2776 240689.8622 0 274770.1383 385118.463 178362.3486 225331.6637 169877.7345 221900.7473 0 0 229116.3283 285040.1857 197646.6307 125548.5103 212291.7242 0 201157.9384 129341.3209 172536.7882 252480.399 0 0 116394.8595 0 397800.9153 248674.6351 0 0 0 123419.296 0 0 215769.9328 273545.4837 229908.2489 336919.1415 182918.2525 149889.242 117301.7622 182213.5982 209783.4224 313590.8839 299877.227 122369.8528 266462.3258 264088.1111 224665.1614 304655.8098 242826.7916 183568.3437 230965.7689 134304.6435 170006.8892 185216.725 292063.5691 214775.2323 163821.5105 216715.0957 206985.2663 199716.1631 273793.5306 271956.691 300797.9801 244441.071 280824.638 160577.1571 257883.707 189923.5143 268993.0507 232782.5062 230339.0106 310219.8148 222765.1434 213862.7355 308718.9694 0 0 0 0 0 210347.3126 199323.0724 0 237504.3617 186564.0115 271429.3844 225319.6621 0 224671.1333 257339.054 179985.0778 275422.4438 169330.4266 288255.1727 330057.685 215299.805 261783.1118 234981.9169 296576.9183 152151.7807 227554.1771 298247.5604 282503.0695 364100.0771 238996.7021 242339.235 240385.4078 0 166119.9969 207330.1679 211937.5441 84975.73586 0 295350.5321 134919.1947 236387.3539 227463.7777 317284.3899 135209.372 262584.2209 243005.9935 267287.9899 0 0 0 0 0 366430.4718 171370.0337 211482.6822 0 197221.5789 196624.5777 147952.3773 0 205736.0072 0 0 213001.6763 288610.6712 0 0 210231.1345 150599.2093 239199.254 163058.6619 231185.7491 219224.6847 254747.9025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335.9283_172.2 - - - - - 335.9283 172.2 4 335.9498_198.7 1329821.452 0 0 0 0 0 995259.9589 1781680.331 1724453.74 1635854.561 1744258.992 2204537.03 1172447.613 3118566.278 2659967.22 2294375.643 2645072.608 2150722.628 1183928.608 2254085.126 2291235.316 1716133.764 5313443.654 2188126.128 3705980.109 4581778.141 1386522.871 1220796.233 2038088.281 984447.5583 2363400.758 3030133.356 2757303.086 3003074.169 1601912.485 1714893.617 2635112.898 1749243.129 2277735.691 2225045.842 1985758.774 2301212.864 1715286.782 1748191.358 3594309.053 5567416.263 1068680.533 821211.9185 0 0 0 0 0 32883.96537 420364.4751 1059883.746 1030502.643 900643.3065 865502.611 862190.7838 1990556.338 1502528.524 675806.2471 6989965.796 3895101.198 5127139.557 4216451.772 3803104.829 3655276.011 3676904.856 2207435.839 3026817.277 4791879.773 4686176.218 3052337.539 2411088.78 2589103.793 2252445.403 2779170.352 2739365.088 2512670.228 2638630.776 2527868.433 2590985.073 2745308.687 2583828.239 3082104.398 2854918.128 3135505.599 2706477.779 3248980.523 2869333.354 2850520.559 3615191.19 312995.3148 142532.4469 0 0 0 0 0 0 196275.3304 1185232.555 1624085.915 1296975.624 1244176.767 1091190.499 1054921.782 2317565.249 3206251.922 4139617.876 1452269.329 3007708.796 3354726.252 2611834.985 3844958.178 1807549.876 2648407.226 3582364.72 6186461.463 5554577.881 3706015.798 3565082.371 3135642.19 3169377.148 3775741.684 2483406.716 1290859.961 2840430.212 3083182.158 3520484.58 2232636.478 1339682.993 3100773.639 3653248.283 3686882.287 3576799.358 1611081.594 1927703.838 3909325.889 4909064.787 533755.2289 188342.8166 134153.6915 787231.1072 670972.5513 756742.3925 852516.6598 925807.7788 1109217.589 2682751.688 3439387.345 3824785.932 2440732.397 4399089.555 1302472.452 1271258.369 3023404.121 3966430.6 2752394.814 3238311.013 4378913.287 2389433.201 2156304.516 4385833.035 3797795.073 6737865.131 6927155.639 1212490.707 1253560.27 1314005.067 1694063.036 1370070.843 1270715.609 1457194.01 1453330.045 1359163.207 3878625.854 1353787.436 1443194.249 1373362.259 1278580.57 1290223.405 1216593.88 2638013.875 2469464.439 1052459.511 936070.9245 870594.5718 734986.4002 335.9498_198.7 - - - - - 335.9498 198.7 4 336.0424_35.6 742965.3725 1860662.369 1551096.992 1280492.052 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 1746277.513 2496930.845 1866993.053 1796858.674 1769654.292 2201515.98 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 1500384.659 833719.1707 1237521.054 1844284.832 1863657.373 0 0 0 988191.8614 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 943492.4065 1491900.285 1484431.917 1301818.98 2038206.736 1889748.385 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1037364.844 1438687.004 1030277.432 0 336.0424_35.6 C20640 Cyclic GMP-AMP;Cyclic Gp(2-5)Ap(3-5);cGAMP(2-5) M-2H Unique NA 336.0424 35.6 4 336.049_33.4 4486601.734 34857542.74 52575825.51 52824919.92 0 0 0 0 4234648.967 0 0 4244858.683 0 0 0 0 4436936.865 0 0 0 4923720.806 4179302.972 0 0 0 0 0 0 0 0 0 0 0 0 0 4220846.278 0 0 0 0 0 0 0 0 0 0 45883550.07 51974022.75 38253154.86 32682209.29 43358462.73 46543827.74 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 25075699.78 34813686.37 26255980.74 24697248.87 42542694.32 45876515.96 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 27359667.36 36193598.82 22151346.65 30285126.86 47227499.92 47465057.74 0 0 0 0 0 0 0 0 0 0 0 0 0 1560025.671 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 36535079.31 45375789.12 32086458.78 77359.64898 336.049_33.4 C04452 4-Nitrophenol-alpha-D-galactopyranoside M+Cl Unique NA 336.049 33.4 4 336.1047_73.6 0 11260768.4 22462682.81 22232111.1 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 23928581.17 23804633.18 12535297.05 6654412.773 22682645 22782381.35 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 21675589.31 22569825.18 6043772.859 4444993.349 22861792.44 21946257.05 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 19500557.49 18908250.49 4254089.428 7576086.557 22017632.81 21721710.35 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 22887006.51 22419506.64 8018623.488 0 336.1047_73.6 C12385;C17303 Premithramycin A2;AL-321;5-(4-(2-Methyl-2-phenylpropoxy)benzyl)thiazolidine-24-dione M-2H;M-H2O-H Multiple NA;NA 336.1047 73.6 4;4 336.2244_119.7 0 18111905.18 11869561.85 12139590.78 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 12018318.51 11248560.57 19231895.42 15582849.38 13724183.36 14398886.74 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 13663263.74 14779040.25 15327271.27 14390354.66 14137200.02 12617743.4 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 11305303.05 11626242.76 14221128.89 15446453.78 12794026.58 13445346.5 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 13465500.71 13578457.1 16107664.59 0 336.2244_119.7 - - - - - 336.2244 119.7 4 336.2526_170.9 339323.1713 481350.9864 433115.0503 475511.3809 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 101018.3406 0 0 0 0 0 0 0 33845.5058 0 0 430435.7736 437390.0727 438822.8411 279516.3715 456029.0469 487899.4027 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 449283.0076 435893.9061 254977.8152 276552.4008 475160.1937 460332.7465 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 458394.7308 444311.5668 298802.6482 337121.926 392863.2792 396791.5114 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386106.684 390151.0557 360959.7111 396057.002 336.2526_170.9 - - - - - 336.2526 170.9 4 336.2972_298.2 926841.3522 776424.7653 759660.8396 874171.6115 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28383.0914 0 0 0 0 0 0 0 80336.16916 590595.643 2197749.98 2264280.263 1532950.212 768935.62 1255794.647 1388737.856 0 1214336.477 838374.1057 0 0 0 0 0 0 0 724429.6318 0 0 0 1864158.377 355524.6385 0 0 0 0 0 0 0 0 0 0 0 0 0 896266.289 0 0 0 0 0 0 0 0 0 0 0 0 1376363.987 1513098.512 883353.1955 773973.7298 1508423.108 1669780.328 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 1695030.908 1486037.406 791861.5376 696684.6409 1433306.754 1416190.857 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1787078.196 1855879.881 1314046.692 1343421.809 336.2972_298.2 C16533 1316-Docosadienoic acid;(13Z16Z)-Docosa-1316-dienoic acid M_[-0] Unique NA 336.2972 298.2 2 336.3739_158 285977.1704 0 0 212395.7133 0 224853.245 484164.4941 344709.2605 186043.9693 1985484.554 0 196805.9118 277769.6188 262550.0745 224864.9701 239458.6188 209944.6145 227887.4069 0 206584.1446 305882.5167 0 226667.4409 233910.3459 0 0 208694.8972 281066.6776 234596.7812 0 280640.7464 0 232581.9828 218412.9891 239346.792 197931.9975 266248.2584 427594.6033 244314.7136 169985.1649 239710.9871 0 240524.6434 233785.8368 0 231572.4301 0 278669.1793 0 0 0 0 330051.3492 415200.2855 346528.9633 857068.9805 540049.8683 408555.1357 657988.2825 561682.5175 0 688905.8066 453385.0341 606638.8771 552934.5914 898362.8751 245111.9539 711372.5271 480052.3962 0 273466.2845 375173.0497 707607.7471 537614.3638 0 258965.3948 0 321545.2956 439255.7522 255971.6601 450434.6809 406005.0385 402231.6641 534984.8702 168419.1416 427602.4914 0 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184008.7173 255551.6909 266096.6985 260884.0769 306909.5783 181416.7552 287691.408 314755.4864 366611.9458 334265.6064 310611.9439 260187.6832 237423.6445 377163.0756 323447.7807 408681.0126 357827.8193 195732.8113 288932.6724 330869.7305 306926.4142 174922.6927 329653.3373 160953.1116 186119.3259 348227.9174 396497.5666 213371.2775 314222.0947 329865.6991 320248.9613 303797.9994 209218.1692 326932.045 348796.5114 140155.4286 0 0 0 74847.25556 145341.3294 292256.2459 398599.8292 233520.049 355112.368 278024.5773 405317.9054 251938.2228 395638.932 280631.5291 308571.4098 379619.1691 286722.8348 342567.7756 311597.3565 276789.7859 129644.1352 273628.0007 288989.2337 405638.9435 374249.1468 298173.4487 169721.858 274139.5954 263115.6292 383770.8537 227908.1959 231371.5044 198896.9127 242765.1044 272794.0286 237003.8289 263296.237 222693.9096 181019.7971 334136.2208 169023.1505 292614.7831 290721.4619 275791.0857 151849.3341 53533.99917 0 206932.6226 336.8984_151.7 - - - - - 336.8984 151.7 4 336.9072_32.6 644821.5374 4670416.596 3417257.887 3760296.534 937501.5774 1460919.193 764021.7498 1111599.053 1441466.653 0 1584628.25 1078972.171 1242904.896 1297180.166 742089.6298 1356826.562 614039.8091 694743.611 689859.9527 368904.1303 644468.8953 1658638.594 1328353.336 0 927566.179 839675.3098 1138651.374 641820.9338 1390138.206 448947.5898 1470965.897 827082.5122 1255449.306 350362.7073 0 1081523.058 1345441.347 1368504.198 850884.0547 699041.2304 882849.6957 1610640.921 896760.0324 791602.7345 911419.8459 475962.4596 4403391.043 3727449.887 2952062.167 3606171.372 2529862.01 4019128.283 554224.2293 747571.7616 919860.9038 2003279.816 2403078.365 857533.3094 800395.8482 1178033.08 763000.0529 874827.4095 1614722.115 504716.8541 573596.9839 497375.1089 573655.6671 902337.7805 999053.4179 1028773.45 757437.2019 554961.4173 617141.1934 866554.6632 1253357.261 472510.5576 1137135.959 1131597.85 1085499.177 199403.3459 541319.3159 504148.42 1421327.002 1660469.324 429050.4078 731034.5162 929539.1923 1832051.095 360358.0643 348622.6914 1323212.483 828003.9188 1604504.892 1029312.383 3538151.507 3010233.556 4292624.707 3702666.893 3928512.596 3082123.739 556871.518 970618.7025 611280.8118 542023.8891 1688416.443 835952.0627 1424703.059 125289.488 587414.4895 1405973.926 839861.0056 506977.3474 1087914.429 442981.0885 1079847.067 303353.8063 1384861.229 453003.4636 1087285.864 1083711.602 447692.9768 359337.9417 361939.9322 693288.102 524451.5173 1600807.67 1129962.192 630536.6972 1444270.879 632609.4081 958316.0204 961971.5156 1727349.182 476248.081 1491650.43 1049989.343 1266991.816 507803.7601 1062179.381 1402006.495 1972869.934 663783.4716 3930014.869 3353048.829 3842253.378 3767314.277 2885652.194 3115946.292 400143.8745 1205806.602 1094267.472 746655.8457 1492891.427 602901.575 1769642.616 1272990.858 451938.5351 1579391.821 449964.2891 1707019.549 883886.2137 2584361.132 976484.9334 764855.9604 1314150.185 612846.8343 629606.9064 650732.1193 592970.4519 1152846.441 520070.2949 1809867.83 0 343792.4891 1129357.304 584378.5574 786175.3614 854947.7188 0 759511.3228 1461652.807 1025940.408 394029.3666 1176787.754 1169756.432 1011081.297 1075303.997 3452386.149 3669620.909 3999309.939 1186961.798 336.9072_32.6 - - - - - 336.9072 32.6 4 336.9455_40.7 0 0 0 0 889309.7409 810632.9029 0 35048.08517 0 564606.2832 385082.8212 0 0 476329.9426 0 1364314.825 0 0 0 364059.0147 0 1236055.772 0 473009.5953 735158.6072 407678.9286 0 0 652415.8937 386479.163 0 454334.833 0 0 0 0 0 631809.0015 0 219769.9326 0 0 1097185.719 582589.1817 0 596416.1942 0 0 0 0 0 0 0 0 0 0 546531.2365 0 0 0 950262.1154 561314.0525 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 552015.5183 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 433361.8661 0 0 0 0 0 0 324837.9574 0 0 0 341842.7135 0 0 0 0 0 0 469334.9305 0 0 0 0 449430.6429 0 0 0 384563.8709 0 0 0 0 0 532714.5541 0 483566.7105 446419.4745 0 0 0 0 0 0 0 0 0 391131.1857 412116.8359 489129.5031 0 0 709030.2283 0 0 0 0 0 0 0 0 0 0 0 0 336.9455_40.7 - - - - - 336.9455 40.7 4 336.9494_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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167503.5437 0 180324.4747 348234.5904 0 11452.40758 494739.2308 366312.0642 146158.368 0 205313.6641 82574.86357 114440.9055 101890.2007 0 0 139182.7616 248377.4843 0 100506.3015 151793.6164 0 0 0 0 0 0 0 168399.9585 0 68595.37147 0 0 121688.0847 242936.1523 323832.9859 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154468.5632 0 94247.37239 0 67953.68067 0 0 0 0 0 0 0 0 0 0 148691.8299 227460.808 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 211007.9345 171984.2702 0 0 285937.4014 130074.2873 0 0 113440.1625 176562.1946 83847.26487 0 0 321725.8375 0 0 0 0 0 0 0 0 0 0 287277.5462 0 0 0 0 0 0 0 0 0 0 0 0 336.9494_208 - - - - - 336.9494 208 4 336.9682_29.6 7265851.123 1629950.303 3144702.165 2367819.8 6789527.851 7159827.312 3312041.643 1629324.498 3820184.254 2628814.144 3185302.201 1853712.447 2255638.771 3156704.211 3137036.13 2335096.671 2655896.846 2879332.972 2255026.251 2277296.348 2955186.954 3294825.345 6613925.149 4622926.325 7874205.42 7590692.633 2095506.447 1918991.097 4523296.498 2529151.613 4388006.649 3246218.266 2542001.239 2489189.305 3063156.315 4524604.319 2976566.887 3988641.802 4096507.26 3179601.476 1876467.995 5576267.83 2718701.571 3723102.276 6446916.117 6480023.859 2283963.886 1816048.111 0 2064664.347 7072430.322 6972341.116 6662637.431 6932404.974 3836320.435 2057001.59 3607809.785 1856760.453 2454864.053 2157485.907 1915918.997 2207805.154 2896081.192 3902945.645 2216689.59 2846497.943 3041125.744 3207735.227 2522472.352 2591435.694 2861119.701 2628718.025 6725878.401 5893909.044 2101145.317 2852996.177 3058347.088 2996737.271 2419944.769 1691916.075 2978826.241 3500925.134 3956795.393 2886947.906 3470003.861 1462026.346 1563497.855 1779375.787 4187482.086 3791659.664 5138491.63 2917918.128 7720279.26 8162091.118 6847804.836 7195603.937 2551718.798 2273150.706 6071654.474 4271697.275 6385544.701 5891386.975 2539163.469 1493688.767 2324542.894 3799758.728 1943889.472 2569235.618 3436366.441 611204.5465 1299719.401 1637655.745 3495420.653 2332080.613 3514509.762 3085140.163 2417172.585 3462759.506 2751628.388 3049728.768 7104838.862 6041305.747 3895961.153 3222379.821 1477789.118 2647537.082 1542889.388 4256101.483 2821190.173 1884611.511 5183107.276 3398276.272 4934998.58 5502891.632 5564467.51 2454454.425 4453587.991 4343637.775 3967826.379 8019680.027 5997100.806 8123535.843 4103921.741 4357229.839 2085278.846 876198.952 1068606.11 1309701.46 6559333.957 6195567.786 2012558.7 1905121.91 3294975.972 3142403.731 5112650.163 3679805.874 2068355.339 4008172.301 1225403.492 1926151.873 4716710.436 4584642.333 3167214.277 3476023.938 1727981.068 4613315.101 2146743.083 6865496.689 6427401.67 4488420.757 2804690.86 3773780.548 4768910.177 1427295.507 3806597.19 4772111.873 3394029.276 3953432.503 6713037.442 3871659.377 5441915.721 5140366.652 4068267.555 5323017.321 5289772.08 6880105.076 5795387.705 2353218.704 1042039.232 2336524.465 3487249.17 336.9682_29.6 - - - - - 336.9682 29.6 4 337.0111_26.2 0 8321686.355 0 1152643.255 0 0 0 2420282.01 0 0 2868064.152 2161693.423 1523279.812 3807440.705 2252022.417 5367308.349 12093567.85 3309159.655 3057059.541 1369053.102 3818250.89 0 0 0 0 0 0 3287050.408 1735493.835 0 0 0 1706444.734 1352368.413 0 0 2491599.043 0 0 0 0 0 3536281.401 1566567.781 0 0 0 1271791.273 8562795.03 8304470.278 0 0 0 0 0 2318049.948 0 0 0 1982311.178 0 783801.903 0 0 0 0 0 0 0 0 0 0 0 0 0 3665706.541 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2062585.949 0 0 0 0 6832968.119 5378189.955 0 0 0 0 1900126.276 0 2473491.868 0 0 0 0 0 3040494.689 3090338.105 0 2814374.44 0 1836433.383 1708902.963 0 0 0 0 0 0 1483888.334 12352357.91 5119435.454 0 0 2444241.812 7736088.043 0 1209627.944 0 0 0 0 0 0 0 0 0 0 0 0 4168605.125 5402445.266 0 0 0 0 2230566.684 0 0 0 0 0 0 1445245.279 6266053.442 0 0 0 0 0 0 0 2157843.284 0 0 0 9759784.681 0 0 2348393.919 1630689.331 0 2036367.914 0 0 1379679.738 0 0 0 0 0 0 0 0 0 5712625.123 0 337.0111_26.2 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 M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl 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 337.0111 26.2 4;4;4;4;4;4;4;4;4;4;4;4 337.0499_34.8 0 3208312.094 4787637.638 4840215.083 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 0 0 0 0 0 0 0 0 0 0 0 0 0 4041062.728 4747175.977 3305126.084 2377341.986 4458346.664 4738585.431 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 0 0 3079481.428 3287739.796 2615247.874 1977901.032 4676465.012 4598327.471 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 2824556.075 3993885.533 2037906.307 2643258.469 4390618.564 4863235.891 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 3347246.201 4469870.803 2346312.833 0 337.0499_34.8 C14893;C17935;C18271;C18272;C18277 2-(4-Chlorophenyl)-3-phenyl-3-(2-pyridinyl)acrylonitrile;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+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;NA;NA;NA 337.0499 34.8 2;2;2;2;2 337.0755_20 0 1178291.165 0 0 163208.3587 0 8107.206816 0 324679.9654 13645.06117 573521.5625 0 95047.15367 38536.96236 0 367262.974 0 0 0 705531.8815 860111.6578 224696.9302 29477.34369 50970.12647 0 0 308575.9483 0 0 125688.1037 24307.07913 50248.16826 188599.0199 18043.09139 8534.640867 462797.3549 1961298.157 169542.6286 49117.39035 42697.00732 0 87348.12177 0 0 474470.6363 0 0 0 0 1065092.882 0 0 0 0 87886.3245 2697200.193 0 0 0 167654.5445 0 0 0 417193.5529 0 0 0 27411.0876 136007.8181 568569.5651 0 16330.6135 0 0 266336.021 1835040.665 0 0 39561.9474 152102.47 77034.77458 0 239577.156 264180.8689 0 197769.1502 91161.22278 0 253326.5984 95370.08503 0 460005.8713 76044.84271 0 0 0 0 652982.5131 0 0 0 0 210245.8157 0 221337.9744 0 60282.32316 0 0 469841.6427 99410.47188 0 245592.4505 447016.5232 0 38639.70981 0 49593.87961 0 1719412.388 0 0 0 58794.38638 538058.4349 0 0 0 229827.22 0 72022.2811 53369.04731 205279.5175 48823.55013 141327.8512 0 1198879.573 0 0 164780.7551 31946.10967 326313.9975 0 0 2414338.099 2554878.503 0 0 0 0 0 0 0 46475.36542 68038.17536 152731.5122 51527.08206 0 852727.3329 96946.28817 0 61305.44598 97306.31922 68799.89394 0 86316.44585 0 0 0 68435.15174 0 568741.3136 0 192092.4273 192098.9981 148547.515 482657.8156 0 57938.70936 273431.9211 207930.0741 96277.30486 0 260393.6893 104763.8218 351724.5407 0 0 0 979109.3888 0 337.0755_20 C10942;C18339 Inabenfide;L-Ascorbic acid-2-glucoside;AA-2G M-H;M-H Multiple NA;NA 337.0755 20 3;3 337.0983_73.7 0 20256857.57 41007313.79 40551016.78 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 44698314.9 44312545.16 22064509.2 9991399.981 42029618.62 42367453.8 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 41831319.08 42147333.67 8930616.953 11658005.62 42402979.3 41737310.13 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 37368435.44 38022999.77 11449841.96 17875487.77 42611141.16 42647200.6 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 44774310.52 43414398.58 18962056.91 5276625.409 337.0983_73.7 C07675 Pioglitazone M-H2O-H Unique InChIKey=HYAFETHFCAUJAY-UHFFFAOYSA-N 337.0983 73.7 4 337.1404_211.7 0 0 0 0 132350.155 270962.6965 468536.6536 604432.8581 916498.0236 661629.7081 696560.126 519708.6062 877973.2449 659930.5965 705286.1178 897953.2736 768683.1562 705106.3437 1000555.408 986548.7205 684175.4402 977086.1481 552620.7125 1096627.394 534096.3608 384391.1757 1049482.202 1207660.081 958943.7602 840122.0587 1026111.571 975316.6511 1046242.233 1679743.232 1102991.666 1239147.893 1165891.972 1233828.642 1177697.435 1539005.681 1338700.592 1525929.246 2094205.877 1586469.625 765356.2149 713809.4715 0 0 0 0 0 0 0 63172.08726 614784.4286 779968.1553 811240.8743 679365.2322 981452.6605 566590.2446 549523.0295 548199.0787 716275.3361 651652.1558 1211203.707 754863.4931 966993.8595 857896.1741 1016709.11 987906.76 1533464.37 1081777.888 349949.6492 315223.8714 1465838.223 1404687.363 1091709.124 1415865.502 1069837.29 1574563.025 1337411.145 1261107.406 1684187.691 1367457.187 1157619.657 1350598.324 1230038.223 1510218.825 1193217.207 1187198.913 1154173.661 1190815.379 834060.4051 825066.5931 0 0 212489.9141 10310.33191 0 0 107254.4569 131571.8325 1155466.468 1413368.904 1426339.522 1305671.542 1269216.399 1481814.958 1331710.667 1386370.357 1061818.613 879869.9833 1234133.813 927204.5413 886343.7139 1176785.32 986311.3604 1016187.91 1109150.013 1029228.788 255121.4993 305469.8424 1067465.94 1104771.038 1129587.86 1217229.46 1040451.342 1203370.206 1494796.627 1126926.162 1004104.876 1170009.106 1426687.924 1175608.278 1366085.923 1102012.502 1647571.564 1075988.64 1353967.101 1183555.219 648660.8471 607245.7074 285401.4487 0 409952.6407 0 0 0 371509.2389 278625.4353 736942.1735 679385.5968 656257.1543 721511.6603 673155.865 666143.7106 827646.9764 641281.0007 941088.2405 784512.4658 834775.4161 803373.3938 780465.9702 911144.4044 1147292.788 1037225.336 775670.5514 461639.5466 429088.5336 1018632.788 1051566.156 1012743.441 1022580.711 1549372.517 1212151.847 1319278.283 1057888.3 1086198.752 2719832.622 1525814.358 1253162.034 1508138.231 1742747.952 1301259.845 1205281.006 750068.1595 781976.5233 545120.8024 432922.6738 520076.3486 463485.6711 337.1404_211.7 C19333 Aziridyl benzoquinone;Benzoquinone aziridine M-H Unique NA 337.1404 211.7 3 337.1818_192.6 435641.8342 1140066.343 808214.2561 743708.6797 0 0 237848.5589 54727.15778 586055.4181 0 0 95497.61031 84176.15219 208609.5379 86789.67375 0 98955.00054 0 0 116718.2372 231634.3812 170972.9609 168383.1154 229632.4614 61185.35396 58128.55509 336215.3375 675972.1042 31374.30655 0 587952.6104 0 42181.97776 465835.4999 0 0 0 0 15724.80279 0 283296.84 82335.64404 0 0 81936.60805 94211.84688 0 0 329658.2896 0 0 0 0 0 154823.8124 221096.9494 0 143891.456 0 234988.4419 0 0 279027.2712 153079.852 0 481685.9824 198374.2483 874454.3345 134071.5806 206067.3684 240468.4799 203519.0108 0 0 175074.4509 0 188326.016 385321.2118 0 249142.3467 169640.3483 370835.1994 0 0 58934.76329 208957.8654 0 1098325.423 795509.8966 161441.939 0 342641.4361 102518.7267 0 0 0 0 186388.9008 0 0 0 0 0 0 179166.965 138595.6576 286929.1575 0 0 126495.0485 158916.5582 0 0 0 529461.099 157147.6364 0 0 0 161379.2394 0 0 203437.8879 279179.307 229030.0441 0 0 110120.6191 189653.1863 300080.9927 131181.9681 237434.8559 137071.4914 237991.7046 936915.4764 0 0 359708.2573 234062.9884 0 0 0 466864.9392 364677.5467 231716.964 0 0 0 0 0 220292.6994 0 0 112907.1937 0 5973.790414 0 133761.8072 1107100.602 116050.5312 0 0 79042.88933 418346.3738 0 572936.0952 0 0 0 0 98104.23055 260239.0857 0 0 46908.49744 0 0 1214571.784 0 49109.5516 0 0 0 0 0 0 0 522605.5525 327580.9805 0 0 337.1818_192.6 C10991;C15029;C16810 Resmethrin;36-Dimethoxy-19-norpregna-13579-pentaen-20-one;Bioresmethrin M-H;M-H;M-H Multiple NA;NA;NA 337.1818 192.6 3;3;3 337.1898_235.1 4707007.383 1907669.568 1266385.802 1468732.242 0 0 38757.08956 152206.249 261258.7248 0 114384.4686 0 128207.3009 0 62953.70916 26911.07797 159346.7483 347626.0434 0 53924.70144 110025.9655 48226.8127 235038.9602 650031.277 232913.1191 245698.8371 47834.74837 75262.2234 0 70969.29353 32870.20191 118017.0128 114554.7474 99805.64066 91650.44882 0 84499.79623 125891.509 29022.95833 0 114674.6829 70640.89867 892334.9634 1635302.998 235478.3007 222405.5413 1773344.966 1642161.109 1058551.73 1890546.208 2587535.406 2575820.577 0 0 0 0 128839.2698 0 0 0 0 584906.6704 1926262.078 0 117389.2999 0 623591.0519 962517.5982 0 0 0 0 933083.2151 714187.915 0 0 262591.1361 227950.3275 0 0 0 0 196554.049 0 0 0 0 480001.4369 0 0 0 0 693149.4325 720578.7689 1248356.162 953737.8001 719408.4763 0 184860.8325 2383212.541 0 0 0 0 0 0 78586.63306 0 0 0 0 0 52061.2639 48096.9211 166685.6043 220554.7056 0 0 98534.93155 0 434807.2631 561531.3669 0 178129.9675 956790.8951 76930.9787 0 562494.3555 766420.8116 328033.8238 568810.8632 193927.0041 0 0 0 310975.6744 0 451509.9112 71827.37535 107632.1578 487107.3671 537301.6728 1189598.139 1150671.628 964749.1565 101880.2929 287758.2944 112052.1998 0 0 0 0 796898.1183 481390.3937 0 0 196094.3777 152480.1857 667600.9849 0 230847.6567 145025.3998 142907.0908 437298.8443 95322.50287 165466.4149 245660.2153 322984.6066 376583.6355 0 233336.5335 228237.3254 233393.6886 109008.8814 299241.9473 0 0 1119053.69 199396.774 0 149556.2537 41258.52514 0 597070.9003 256576.83 364091.8728 351061.2732 4633755.027 1627684.759 642206.8455 1282606.44 337.1898_235.1 C09019;C09041;C09139;C10940 1-Acetylaspidoalbidine;Aspidospermatine;Coronaridine;(-)-Coronaridine;Epicainide M-H;M-H;M-H;M-H Multiple NA;InChIKey=CCNTUVFHVFQEJI-SYZQJQIINA-N;NA;NA 337.1898 235.1 3;3;3;3 337.2036_241.9 2611647.984 2286573.692 1911996.448 1692720.406 1479266.63 1578921.388 2211561.2 990171.7891 1207029.921 716435.6701 1472476.417 1213227.128 1870456.201 915916.2944 875433.2829 1224148.811 634827.9067 1289167.014 1151372.094 1824881.242 1468067.475 1151994.27 1410266.363 1744417.869 1456823.499 1982042.566 1129855.645 1235593.776 1490735.073 1384096.584 1319347.671 2024193.249 1414164.83 1201609.277 1852890.512 1771330.06 2347327.735 2285349.974 1788938.794 1294332.953 1941674.456 1374337.789 1423647.934 1203234.972 2315819.13 2590694.303 2107799.159 2039860.398 2112067.943 1191651.941 1112119.91 1588199.914 1236609.93 1245793.26 1786040.877 1196649.374 1517782.798 1159362.608 1275874.088 1730216.967 1378757.697 1776264.052 1811184.345 2928068.593 1733417.227 1611918.603 4237926.251 2973638.99 1438970.805 1148445.792 1287399.974 1540583.431 2005808.918 2401756.721 1784882.81 1430439.931 1368424.365 1585449.643 1247258.922 1603169.131 1070799.932 1707065.353 1369695.347 1588006.625 1733904.761 1334817.883 1650961.382 1335408.041 1536676.762 1451168.058 1440644.218 2181127.917 1769778.151 1828662.986 1849870.582 1387682.659 1602088.658 1420079.534 1942769.065 1414425.105 999839.8105 1190644.277 954786.8957 1081048.855 1151378.847 1102935.201 1228294.657 1552082.583 1341414.742 1695744.198 1944780.219 1715323.516 1208568.715 1298408.433 1139215.194 2866884.947 1222769.783 1191446.55 2013826.486 1566226.314 2465692.319 2551338.157 1764402.678 2062309.524 1459442.13 1178924.873 2120550.707 2092099.99 1066770.317 1633658.843 1059690.793 1797677.539 1311420.753 1778634.821 1444704.026 2476465.014 2144523.489 2174675.043 1401573.415 2525452.263 2162177.001 1761085.04 677444.5923 1715810.219 1404820.586 2144713.626 1661905.555 1554607.246 1409892.518 1626806.883 1157780.941 1630116.017 1731582.492 1771304.066 2132329.953 1837183.574 1377161.022 1492503.13 2294740.096 1943917.4 1535024.765 1520674.06 2168899.491 3370204.951 1508127.621 2079254.096 1793051.29 2690233.428 2686902.886 694601.9451 932354.631 866146.1302 978867.943 1732807.479 1001878.877 888750.6245 999829.6762 3036210.955 1175621.176 989892.199 913904.8931 1062185.339 1148657.289 2125710.11 2293223.58 1364160.289 1185572.821 1497746.869 1067858.5 1317595.346 1466672.93 337.2036_241.9 - - - - - 337.2036 241.9 4 337.2037_178.3 864275.3552 1228078.153 1788710.398 1818404.351 1848475.706 1857977.237 5904693.729 1108914.999 1600972.464 1023579.207 1614413.578 1050032.16 5998904.532 1295241.789 1466150.685 1165588.714 1355281.685 2425636.93 1737387.098 1248084.825 1068148.403 955846.2059 1474854.235 3061759.27 1638559.562 1582973.635 1319867.99 1314333.999 1657106.013 2919987.697 1131629.028 5439624.102 2433316.058 947995.9269 2470888.867 1527652.666 2855961.315 2560219.843 1462137.175 1845913.098 1614581.934 1840655.868 1331232.925 887309.6326 2561188.975 2556391.772 1570812.893 1612782.206 1063897.89 1531612.953 2479517.629 2455186.601 2272346.954 2376201.369 3062082.223 2990701.469 1336568.982 824446.0414 932704.7221 3535254.371 946541.852 1082312.521 2119403.869 3598580.197 928558.0754 1705600.064 4058459.178 4967575.944 2308533.315 978386.9009 1167826.222 834540.8296 1998828.403 2031915.704 1498117.069 1818331.464 850219.4875 2100051.628 971365.1969 1873419.004 1601691.558 3597456.211 1404612.615 1349016.562 905668.2432 925833.0662 990963.7485 1670606.143 1228829.205 821550.8147 907932.1064 5656876.429 1886544.398 1807365.113 2348214.484 2441172.224 1539811.817 2859528.787 3290287.967 3233418.593 1961712.785 2005700.337 1575812.175 1023840.13 1014625.825 901442.4959 886433.7277 2888676.692 865684.0976 2057777.496 832803.9855 1051923.869 1166177.372 1598821.831 993098.5172 6528024.118 985320.3516 869905.1837 1467421.985 1273395.269 1685514.668 1653900.651 1472117.164 907791.9151 850390.6891 1850390.707 2237994.075 4421092.212 1571669.643 1149799.465 1192553.268 1337670.835 1173012.435 1144726.307 1345091.814 3602736.133 3308106.634 3504290.332 1992341.189 1462226.838 1377501.53 1384458.583 3060617.91 3253356.814 2911200.703 2090320.039 1719728.071 1758008.368 2088162.129 1922630.303 1684660.621 2950801.056 1213237.335 2099072.085 1884406.153 1116218.077 1406542.511 1971603.144 1582464 2969565.645 1276445.897 1077169.504 3304399.558 3632845.518 1826944.221 2420265.433 1697105.258 1764002.98 1772766.567 817990.0379 1000706.231 697847.948 857540.8136 7376825.905 1495218.036 1507197.902 865361.4457 3134977.067 1637948.315 850150.9526 832549.2276 918412.7309 3536009.985 3154154.023 3509432.251 1251761.871 1280679.058 1288650.662 1317621.812 1739039.779 948635.0197 337.2037_178.3 C09725;C18880 Shiromodiol diacetate;Piperonyl butoxide M-H;M-H Multiple NA;NA 337.2037 178.3 2;2 337.2135_222.2 1480383.065 123139.4298 0 0 166632.3176 346578.1636 991497.7351 950089.5994 946889.2751 1032520.656 994733.5888 866223.7393 913746.4177 763821.6437 910200.1485 995664.568 834637.7675 778117.3159 927146.6403 946785.091 831828.5346 1021502.512 934646.8327 916482.7217 467089.3396 503953.1751 996062.0707 854667.8438 993270.469 501740.9977 888824.7606 1049844.348 1191205.717 1018601.917 1014245.683 469759.6603 948188.906 1258391.423 1288768.057 1242455.518 1165953.075 1430860.318 1188212.96 1026622.763 527317.6794 501450.3505 0 0 0 0 0 0 0 0 1013604.864 1285162.937 1323431.239 1012478.362 918790.4463 878171.7186 830093.603 671079.2458 952962.9004 1162540.471 921717.6308 798699.3339 1089278.99 1470641.892 969063.4387 1013857.017 832763.3131 848673.5087 298932.2068 248597.4042 952866.2964 1242745.164 847908.0444 1277487.009 871811.8157 959387.8883 1126080.63 1161924.416 748988.7735 1102117.505 817247.3112 1127413.848 856884.4435 1019264.387 846688.2137 904285.5122 984251.1506 1053167.906 316348.7706 237548.5208 901217.9243 0 639361.5988 0 0 0 0 74545.22235 963797.1749 1241383.055 1646666.056 1332848.648 985150.7758 1113725.56 855799.4393 1131110.772 1088219.566 744639.0169 870345.7942 796932.2019 756598.837 1021313.074 971887.4405 757989.7997 827947.3917 931971.2734 213347.7271 224503.6673 904889.8574 1004732.653 1060416.252 982367.9394 895073.4134 996519.8694 1530559.381 1228336.973 1081836.805 983085.7381 988621.8063 914133.7931 1196864.96 915568.4796 972422.6014 968188.682 1116176.824 1075789.715 240875.49 213178.2975 647304.8734 531648.6445 570192.9781 1044098.182 859453.0906 259584.0254 405604.2121 339424.4547 847175.6508 857047.4499 780077.1337 1061048.654 919408.9774 943358.44 625257.5834 624477.5213 756081.8378 961156.9757 827197.1953 842323.6289 1205717.213 1166440.609 715434.7336 976691.7137 833623.7203 459528.2481 418283.8152 1050475.279 1046331.124 776890.9816 895517.6299 957676.3532 1265268.24 1236009.623 1007317.837 912699.6649 2033009.265 920828.0073 1070802.126 978973.4851 1098676.763 1507880.419 1510377.577 528541.2724 548029.3434 696676.3981 667728.7267 709571.9861 822208.7224 337.2135_222.2 C01397;C17730 Arachidonyltrifluoromethane;AACOCF3;Piperidione;33-Diethyl-24-dioxopiperidine M-H2O-H;2M-H Multiple NA;NA 337.2135 222.2 4;4 337.2281_104.3 0 1397770.708 1030209.223 1073382.792 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 982490.4182 986393.1497 1397871.895 1168687.781 1088126.109 1096434.802 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 1036070.27 1025585.564 1127262.986 1186391.053 1015604.554 922269.6331 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 877143.3605 830682.4271 1105192.319 1190936.414 1052973.154 990397.1685 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 918978.9602 905891.159 1362952.371 0 337.2281_104.3 C00891;C10785;C14482 Pregnan-21-al;(15:1)-Cardanol;3-(Z)-8-Pentadecenylphenol;3beta-Hydroxypregn-5-ene;5-Pregnen-3beta-ol M+Cl;M+Cl;M+Cl Multiple NA;NA;NA 337.2281 104.3 4;4;4 337.2343_254.5 14564270.09 8001927.822 8066889.099 8067098.01 2777502.015 3321018.016 2621993.633 2535087.637 3297016.88 3501734.67 3545033.096 3486671.016 4501785.771 2937464.634 2832650.55 2890549.996 2847036.814 3344597.867 2955786.429 3624525.035 3188734.662 3237031.791 3389886.682 4440794.664 4879994.503 5115705.77 3387260.685 3221495.977 2963854.713 4238318.171 2912032.729 3790192.756 3711190.08 3513082.744 4450750.505 4990818.071 4093914.098 3728063.789 3185090.956 3318763.079 3766638.667 4142098.004 4022580.935 3440153.2 5507128.267 5505655.934 10450662.89 9777476.971 7686472.192 6243516.98 10503432.82 11313920.29 809330.6528 1053855.289 2592842.644 2227575.651 3180840.905 2374462.44 3911277.243 3128854.612 3144468.196 3833651.721 6016730.344 4077159.535 3343752.04 3157391.648 7875586.655 7972582.685 3068599.419 3356401.344 4201283.352 2761658.5 4940252.653 5005906.905 4074068.267 3913266.877 2789958.979 5906589.893 2734519.709 4600171.95 2862479.303 3804023.137 3735551.306 3943160.439 3328186.135 3636895.261 3308465.378 4813023.356 3452383.761 4072497.648 3263694.488 4769168.431 5919425.324 5450512.615 8192157.128 9259597.571 5242633.001 6158588.51 9771366.841 10122444.54 0 0 1036107.85 1737037.148 2124873.832 2334923.649 4270358.929 3605440.183 3524516.36 3640868.557 2840938.133 2024203.073 3704642.77 3306249.439 3109641.164 4118242.591 4093968.206 3591551.312 4169115.199 4645014.021 4146171.97 4251619.297 4459188.765 5077469.368 4631266.497 4234450.191 4554715.778 5197772.252 6253612.955 4062515.431 4425674.268 4925893.507 4934204.843 4265770.283 5267393.698 4773826.451 5541450.059 5190601.985 5156904.982 5168185.154 5274418.285 4653127.687 6462604.562 10385858.68 6795941.805 5300491.807 8577092.885 8769390.824 1080967.904 1327431.838 1437905.457 1223546.437 4010498.926 2498374.838 2473604.928 2354711.474 4113298.684 5429144.274 4642320.557 4001069.832 3633262.431 3436952.648 5578474.764 10217144.19 4208799.192 6221175.182 3443644.473 4904976.107 4626840.379 2804048.624 2951231.799 2367880.595 2623683.018 3727739.46 4368301.094 3077394.029 2948817.135 5909193.528 3422793.771 3025515.524 3225330.491 4203821.969 3294656.903 5179393.748 5293404.648 4022462.138 4407985.606 8362688.359 8950725.465 5490507.536 10562311.52 337.2343_254.5 - - - - - 337.2343 254.5 4 337.2368_117.9 0 5711404.255 2323363.743 2299778.644 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 0 0 0 0 0 0 0 0 0 0 0 0 0 2088935.854 6751665.135 6339864.76 3478459.355 4319391.024 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 3433257.264 2689568.808 4984284.524 6674915.278 3990214.134 4044069.985 0 0 0 0 0 0 0 0 0 0 0 876688.015 937180.4339 897300.8855 0 0 0 0 0 0 0 0 0 0 0 0 875897.1805 0 0 0 0 0 0 0 0 0 0 1083229.772 0 0 0 0 4585422.414 3981243.595 6730047.8 5797371.253 4220876.807 3543288.398 0 0 0 0 0 0 1002123.053 0 0 0 1112125.167 1035108.715 0 0 1002036.586 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1024828.144 0 0 3569226.02 4357844.297 7363485.31 0 337.2368_117.9 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-H;M-H;M-H;M-H;M-H;M-H Multiple NA;NA;InChIKey=GFNYAPAJUNPMGH-QNEBEIHSSA-N;InChIKey=DCJBINATHQHPKO-TYAUOURKSA-N;InChIKey=LRPPQRCHCPFBPE-KROJNAHFSA-N;InChIKey=SYAWGTIVOGUZMM-ILYOTBPNSA-N 337.2368 117.9 3;3;3;3;3;3 337.8724_148.3 358999.5862 230875.7933 232236.6399 230995.9382 337727.28 547503.6157 289463.711 536404.5237 337802.291 591623.7779 610315.8313 546616.1969 453347.9075 606021.4489 704964.5147 526493.5303 665732.7842 521628.619 399249.687 515478.0311 677978.9731 552967.0262 675164.7875 705745.7738 480434.8411 432186.5287 228214.6494 638575.925 676739.3838 564824.8104 721583.5933 688255.8042 387617.5715 684168.9736 375908.2202 291692.1112 647843.6033 642864.2683 556581.8593 523209.89 629255.4847 498784.895 505116.6537 613177.6934 523877.9969 556474.7461 0 318928.7491 0 273321.4573 0 130239.6846 653927.069 625679.6747 488766.3971 593650.5929 626031.0212 575653.4317 537809.9823 685903.3098 730940.2469 578501.5942 538863.7128 232917.8445 476637.3717 423529.9712 472789.2467 422789.8877 558375.9592 610235.5697 562973.129 407657.8848 742956.483 449592.3425 501553.9269 576338.202 528347.4204 528858.526 678424.9132 517870.3724 687451.7684 428145.9907 643899.0154 535677.8003 506436.6237 568517.7293 442876.5873 513455.2106 559096.2659 567987.1559 595586.5523 514592.6834 578128.9259 567413.6298 0 0 275289.554 122284.9395 0 237505.6727 343598.4147 541653.9804 533390.8259 592896.0811 504471.1637 586263.0236 389479.216 717632.4317 525114.5784 485299.35 500334.4182 717052.1986 593897.3624 600690.2941 583410.0956 668404.9529 550358.5117 672683.6558 679636.1172 706375.4257 248415.7103 624755.8441 544930.0237 533265.0628 600698.2189 603707.9201 591172.2649 399339.0453 455658.531 458891.8493 577017.194 581248.3481 517463.0118 333668.9849 607303.0228 579466.9909 562021.4052 528986.36 616258.7358 568156.5786 599811.675 556416.8489 186585.2154 181743.6795 172853.9491 412826.8755 0 258257.1398 541182.071 538963.7991 526977.3144 535666.6421 640047.5529 508647.1657 476766.506 519663.7437 657300.6954 539780.7605 665410.935 402064.1418 733469.0055 619589.6971 383484.0947 451671.4359 704536.3965 528335.4094 589061.8713 390122.7516 568730.28 608036.495 221621.2687 459971.4481 537364.0729 573366.3668 380995.256 493660.3959 358813.6642 535216.8248 456231.6138 410154.0889 527717.991 447734.6891 586493.3657 529245.9418 479660.0675 564286.2204 582012.8548 0 0 0 485500.1766 337.8724_148.3 - - - - - 337.8724 148.3 4 338.0896_54.9 0 0 0 0 20505674.07 20836034.78 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20210680.58 20387147.56 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20035607.36 19441939.12 0 0 0 0 0 0 23434642.13 24477212.32 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20452749.91 19529723.04 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18695372.05 17456791.05 0 0 0 0 0 0 21772920.69 22256736.57 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22135125.35 22416149.13 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20687395.76 20213119.94 0 0 0 0 0 0 21965770.39 21564009.5 0 0 0 0 0 0 0 4314094.095 0 0 0 0 0 0 0 0 0 21168501.3 21877299.77 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19478156.62 20175712.85 0 0 0 0 338.0896_54.9 C07502 Topiramate M-H Unique InChIKey=KJADKKWYZYXHBB-XBWDGYHZSA-N 338.0896 54.9 2 338.1019_74.3 0 2903339.57 6251611.483 5713234.36 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 6754696.093 6722735.915 3402013.301 1800424.757 6336828.401 6185527.335 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 0 0 6006073.319 5968151.227 1607026.902 2083772.355 6735945.962 5956452.481 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5322070.714 5155643.511 2050735.817 2037451.004 6113561.55 5998258.841 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 6093341.841 6058407.044 2393597.989 0 338.1019_74.3 C08568 Vulgaxanthin-I M-H Unique InChIKey=PDBJJFJKNSKTSW-SIABEIIVNA-N 338.1019 74.3 3 338.1073_19.9 0 0 0 0 229760.5311 246062.1334 0 0 88209.19486 44755.33262 29061.0105 319323.2489 75869.13694 58566.67575 288473.9532 50562.63515 31462.81708 0 0 0 47297.6727 92730.32579 56934.19452 49048.60965 514066.442 206592.6009 0 67669.93452 0 106904.8199 0 127659.0555 105880.468 252913.8842 0 217497.7454 251124.4527 62609.87958 0 93894.78661 0 105531.4694 0 0 161931.8206 467323.8412 0 0 0 0 0 0 0 0 0 0 22019.25452 0 0 0 0 0 35863.88797 0 0 0 0 0 36923.90977 81586.59042 0 105460.0909 0 0 191757.487 0 50701.85311 0 0 46068.64526 0 35815.91789 51177.45891 159425.2623 0 194393.1115 63414.50964 0 0 92438.35881 27487.84379 72064.9193 115559.158 92456.29884 0 0 0 0 0 0 0 0 111349.534 0 88605.24619 0 0 0 0 428440.0903 169783.4185 0 166430.9276 0 0 0 0 28898.97985 0 0 0 0 0 0 188790.9106 12968.83333 0 0 83512.01855 75944.86196 62583.79549 214682.0571 152552.6091 0 77054.42966 0 0 0 0 0 0 77220.94411 0 0 0 0 0 0 0 0 52135.17022 0 0 0 63903.40154 266090.2853 146158.2265 0 0 88462.11183 92630.59249 0 339138.0594 0 0 85302.67993 0 0 0 60561.26122 0 0 0 0 70898.22717 157248.8646 81905.96436 0 0 78219.76274 52342.49682 89397.60265 36919.35566 40685.04731 91429.93718 76759.87503 0 0 0 0 0 338.1073_19.9 C07436 Phenoxybenzamine hydrochloride M-H Unique NA 338.1073 19.9 3 338.1433_211.8 0 0 0 0 0 0 0 0 0 0 0 0 132955.0182 0 0 0 0 0 0 75349.05745 0 0 941720.5488 81445.7496 0 0 140599.8144 0 0 0 0 0 66056.00216 293537.8966 0 102826.6641 0 123334.7814 78065.3217 100352.8659 72462.5568 182012.9092 140656.4704 98475.16368 0 0 0 0 0 0 0 0 0 0 154617.209 584736.5775 56105.32149 81409.61272 49087.03403 0 0 0 98398.09858 0 121900.3243 32563.35749 100869.3049 101722.2672 65622.50385 94114.57176 215478.2596 102538.5677 0 0 179552.8319 203781.883 203582.9354 160277.9866 107250.7549 425692.5695 213447.7633 197001.7686 283817.7923 146613.6694 81482.9362 166311.0219 150387.5211 160667.1651 129703.1217 98770.35624 127626.4778 123128.108 74158.27966 49360.84338 0 0 0 0 0 0 0 0 239313.9769 254521.4142 308311.181 207798.996 224327.9539 254851.2968 215509.1926 282207.17 121063.7621 36569.0428 252922.7525 28407.55886 0 153305.6787 100811.5594 76134.05408 184059.3921 521317.8017 0 0 130122.845 112934.6195 97164.44131 176196.942 114776.0907 92284.36849 358042.3473 228999.0513 210754.505 215026.559 297895.2507 169308.7153 297322.0611 107256.9573 376074.9328 0 154761.043 531071.9766 0 0 0 0 0 0 0 0 0 0 188766.1648 0 0 0 0 281302.9865 0 0 0 0 0 0 0 166660.6577 127738.7084 216790.0986 0 0 0 65358.48174 176594.7621 0 108961.2245 104222.8625 94118.85847 95964.58209 0 0 322728.1718 105618.6282 288374.5039 120491.2267 95634.64915 0 83215.59306 203097.3837 0 0 0 0 0 338.1433_211.8 - - - - - 338.1433 211.8 4 338.1948_189.2 354245.3129 541671.2445 161649.8874 206917.2882 193087.4753 251259.7237 182044.299 0 259204.6238 0 136617.1222 0 51482.5454 0 0 0 42071.33035 101356.1404 0 134292.2027 0 0 50695.40611 298480.4244 191011.9187 239884.4889 127859.5594 0 0 171008.2691 0 129184.7304 134228.1391 144453.8034 0 122577.2524 150543.6684 70679.65791 70989.51106 84829.27797 116267.8869 0 67296.54138 538313.9065 133631.4038 177751.0207 165166.7461 190629.3241 355075.8418 871931.4789 103546.5026 124895.5489 194913.073 135351.2298 115817.2145 142645.0898 154913.8588 0 248901.238 88913.21239 0 0 222202.4778 0 348512.1046 95379.21625 307924.3653 166535.6388 0 143057.5166 57178.42998 0 152032.7002 241748.857 90375.69359 109747.5642 237332.4464 0 56652.25468 334596.8079 135982.8521 122871.7434 111976.6117 40648.68316 195188.4364 161497.1438 89872.30332 148903.0257 154472.1118 165142.3958 0 196730.5769 220942.0592 90213.19568 106449.2099 153313.9609 144986.2962 323294.0282 71662.93677 76300.79192 129132.4576 185377.7817 0 292735.9706 92226.97923 161100.1031 112291.9708 126369.0361 127769.7307 137478.4762 0 67232.36388 133541.8234 137393.9898 0 186788.0536 79742.3274 182942.2151 89780.63805 120037.3497 151359.8889 82223.0446 64148.78366 0 113732.0011 143645.8076 116985.4091 170596.4356 106878.8595 116344.5785 0 138898.8386 0 0 0 118429.2019 0 323482.6688 138153.3407 0 0 74736.93959 254644.6051 682635.278 128383.3683 138638.858 158527.9252 695635.7538 134852.2163 129243.8183 123092.098 117319.6826 0 106676.5916 0 104262.379 74112.96766 167078.7857 140879.3214 133157.6863 0 0 0 194509.4485 65766.23883 118348.5298 0 106253.7306 205706.0686 0 0 0 0 111088.6832 0 0 0 235446.1485 121199.3705 0 0 0 184436.2645 161810.7654 64820.58718 130424.4587 0 197689.9855 208317.5293 218228.5948 0 338.1948_189.2 - - - - - 338.1948 189.2 4 338.2065_180.4 201296.2711 120882.7707 234098.2832 255668.178 271124.5217 281941.9558 1047251.85 146086.717 246523.1719 137763.1148 247180.8683 160874.5354 1023806.007 171803.125 201354.3968 186201.4215 199728.3101 407922.5119 264940.9013 159358.4894 0 175917.7885 241579.1421 540554.242 261592.8603 172706.0641 192278.6639 169445.2912 243952.2637 801762.2793 144658.5761 927724.044 414721.4686 122907.775 377642.678 237881.0727 487552.828 445669.8278 231632.1604 292912.9055 239028.2991 282339.7587 225484.8487 82580.63294 383818.336 429812.4962 215768.7774 204305.7498 365035.2905 181562.5548 343076.2693 322657.7519 357738.8511 345393.2279 500514.0853 491594.0513 184022.5073 128861.2908 86821.62512 546809.6739 69364.39374 113488.8663 338730.3342 935013.8812 171653.5265 255015.0394 961203.7161 865395.1739 391732.1135 221661.547 203085.7151 116641.8555 335679.8906 333166.3865 229566.0956 284836.9789 103412.6319 331700.5556 129395.6668 311220.7957 212176.6582 742243.1599 189063.473 221521.9711 133266.1896 112186.8234 124848.3437 233062.6122 171660.6477 190967.9708 93870.77346 1100373.906 278903.0128 286388.834 356627.6567 321389.0362 211509.2579 429690.6046 488257.0492 489044.911 286249.6522 302457.7709 223485.3739 337895.0118 120710.286 98582.0969 120817.5713 474326.0261 104612.2884 337207.3459 0 177197.1912 155179.1232 228114.712 164517.2001 1226872.086 0 69584.33864 261887.3762 155733.0369 240073.9537 322740.8415 188637.0207 75054.94498 183574.7603 272727.4476 283214.47 733352.9739 236365.2844 174861.9631 134669.6665 190346.024 348797.942 457373.9995 178031.8427 639746.764 507792.9034 555612.3832 310056.1241 565875.3825 210872.9678 204577.1624 449872.5339 507515.474 425221.9581 285380.0129 195637.9778 208656.4748 292519.3991 286386.9289 229516.0688 425217.4203 157551.252 277379.1397 247130.9024 123808.1555 179971.1092 283825.9451 200996.6748 467624.9502 117210.3779 103254.7447 563238.9226 849726.0714 221122.6028 347311.8646 231034.5946 240691.9228 251270.7355 0 109672.2035 0 98953.34203 1351734.968 213402.4792 201038.7384 0 735106.5607 253345.2171 0 135222.8585 0 618824.3996 454487.7623 630739.7889 178089.9894 184764.7204 173794.9451 153252.947 210795.193 0 338.2065_180.4 C09725;C18880 Shiromodiol diacetate;Piperonyl butoxide M_[-0];M_[-0] Multiple NA;NA 338.2065 180.4 2;2 338.2068_235.1 0 0 40429.86714 77407.70043 298697.1655 417247.9106 203421.3639 123420.4837 218486.2428 163242.7657 128609.4208 140409.2729 195749.7179 434852.693 283400.2209 89785.08719 141535.4162 223285.6645 335709.0197 198894.7674 0 69272.25169 254053.7672 386972.5367 285740.6005 303901.8804 209764.0556 195642.2314 102841.5785 252415.8302 112896.9931 221516.2454 68340.37301 170131.4364 153646.8806 222321.9014 223436.54 200423.2456 219059.5043 369699.0889 219696.5346 192792.359 194842.8208 142479.457 219766.8774 414978.86 35538.73674 0 0 0 0 0 143366.2124 280307.682 299454.8506 172030.7074 142136.4291 163245.7704 328480.9733 144612.6031 366801.2596 380708.9786 178055.4827 320199.2426 370294.8487 200906.1173 529694.6014 326980.4883 248638.4803 244551.7968 156304.6779 202692.666 323412.7883 204995.7071 105724.3413 193848.3573 267752.8491 200537.8467 250044.3027 249596.7313 192825.7523 192691.647 153081.1678 162853.0037 144394.2148 189364.3401 215676.3869 219013.0354 209754.1627 0 366410.3612 196801.5809 148053.2559 437852.3802 0 0 0 0 0 0 332497.3336 104712.1379 232335.9656 142226.3344 115198.057 211668.0075 293401.3492 276396.695 168040.9865 162454.8982 93154.1093 178695.7455 247840.1719 216129.5496 259046.7798 176253.3323 250294.9046 267195.3171 311376.3982 313834.2897 178382.0729 108395.5004 178664.1571 264721.3156 250485.3825 232914.9805 245007.3264 188432.8622 200244.3875 162751.8289 234849.7685 234658.027 182239.3294 442914.8154 194098.2373 212707.2651 348196.1244 313187.0439 189496.1269 335420.8378 287321.5346 247515.1276 0 0 0 22208.63882 16901.63212 0 190455.8697 161193.0773 188985.6242 213758.8902 431320.4465 171795.1979 281067.5941 244034.6506 410125.4222 281749.0507 174190.7022 251586.2718 295613.0649 235167.0927 318215.6004 256147.4522 141118.3534 293826.4713 424955.4279 237907.785 270824.6356 0 203286.2523 0 97020.94684 235451.6276 58941.88418 124065.2888 0 505503.1802 112308.9734 0 0 0 95749.45945 369164.2918 219247.7079 185086.8719 255050.6401 19109.23036 191751.886 79645.14182 0 338.2068_235.1 C15175 17beta-Hydroxy-417-dimethyl-4-azaandrost-5-en-3-one M+Na-2H Unique NA 338.2068 235.1 4 338.2163_221.9 1255367.563 0 0 0 0 0 234851.594 235191.0595 139282.6301 183394.3052 174499.3202 153465.4314 159395.4214 144862.6524 171057.7144 220189.093 151193.2673 154324.7518 157300.2489 182078.1427 0 188670.075 177908.1841 148998.0158 67256.48013 99346.16465 177163.7693 169436.0639 263262.9117 0 190331.8807 198224.5312 196585.2741 182679.8523 172448.6273 97242.03444 201278.7942 234300.8505 255491.9622 198308.5481 203457.9836 247071.7348 220460.9125 198871.0292 215316.4191 0 0 0 0 0 0 0 0 0 170818.415 292075.174 290020.8895 138969.6453 123930.5164 96292.5392 0 3797.80753 170842.9486 214461.3292 178254.1561 148293.251 220679.7923 320129.4055 145126.3653 483090.1024 137635.8324 167384.5214 0 0 183312.5863 222200.8787 139007.2635 261297.7071 140197.1457 214791.7157 172090.8938 249200.1631 133595.1398 211330.8351 161224.9391 194508.9275 80874.77427 211265.4121 330908.6745 233887.0751 0 255730.2036 0 0 0 0 0 0 0 0 0 0 148970.6865 198087.9878 276280.2279 222993.8127 183490.0418 191718.2774 156823.5884 215808.0445 146311.9787 117544.3374 256514.5462 114254.7818 125645.0049 168147.0981 146352.8005 347174.0618 92768.91543 106093.0706 0 0 130180.1919 138470.0381 144867.719 135016.4395 133094.0358 156191.9847 263275.0874 304959.422 132448.0688 156832.6599 175963.7141 173744.4075 163764.0479 167146.5864 136868.539 163174.9669 167672.7339 311773.0694 0 0 932711.5462 0 0 0 0 0 0 0 137168.9579 169643.315 0 161752.2945 247166.412 168026.5372 0 184863.7886 202945.7112 147377.8067 0 137358.1916 182180.669 176971.1779 126784.2787 170018.3747 152338.2044 0 0 146662.2172 152676.9168 0 126496.6799 159630.0607 190633.0296 426687.014 157662.7577 0 290611.8909 138050.8367 170628.1024 143177.2967 144271.0127 348532.9488 207052.7402 0 0 1241536.195 0 0 0 338.2163_221.9 - - - - - 338.2163 221.9 4 338.2373_252.6 2552492.043 0 1177147.026 1335553.778 386459.5435 401532.5556 304227.6675 386745.2254 474780.6029 404637.0214 484593.8914 467142.0078 625662.6566 326362.2683 347525.0909 357750.288 345951.2281 356579.9744 400241.24 437808.9334 372832.4955 404650.8144 425216.1501 573308.2598 962713.3908 772738.6832 515617.86 395893.9429 362357.5619 864392.4196 433039.2786 497564.3098 475729.3928 474414.4619 739575.9666 824839.7907 534776.3115 560912.7579 406710.5664 426450.622 519086.3769 559803.6768 505543.5497 460189.9271 796295.4241 780630.7766 1097691.092 1500257.235 1134423.474 1061011.805 1244527.445 1342820.004 114815.1417 171527.1973 1254917.507 352640.8285 493730.5278 520088.7716 653233.1292 258651.1885 458814.0009 564125.8849 923645.1086 931685.5618 267535.7572 342292.5979 1362726.511 1397800.236 489430.6906 309104.3721 418229.9672 221967.6113 729378.335 647677.9069 463683.1867 570255.7397 534122.1366 1193227.944 337113.8591 597617.9393 578425.2101 935182.6746 276636.0884 393260.0887 331582.4147 344507.025 610651.3115 588859.7457 384102.9548 544130.4313 416507.8307 606240.0705 884248.2087 839168.8307 0 0 0 0 1770321.954 1352241.625 219861.9172 347910.0698 930743.5961 653124.4402 818188.5047 609866.6007 411648.7872 436351.5086 628208.1126 508017.5145 274048.1767 190227.9005 417189.3375 347089.0436 524518.0486 853112.7634 778106.8657 349448.9892 546892.3882 460902.2833 677663.4702 751880.2727 463811.2924 665388.8169 416938.2951 489480.0133 559022.4352 682806.1697 815634.772 284581.682 460544.0707 949223.1079 633620.2055 520945.4653 919296.2083 708472.6885 702906.4467 646954.8157 654395.8013 814164.4855 635086.8218 530845.4922 1263113.857 0 0 0 1044233.268 0 1255385.475 399721.4232 368255.5139 298058.7948 260700.2702 869009.5934 320363.0009 195887.6 426056.1593 755415.3573 633564.4222 383571.6223 375696.8174 316598.4829 856663.2506 1657658.751 555112.4118 679215.7709 679516.9699 569328.3464 424462.4321 459158.4892 328798.4487 756809.6927 378859.4066 606413.3524 471012.6861 311761.4714 725521.1249 1038959.471 578179.4676 233798.3228 469516.5435 503374.6858 421626.8455 795767.1054 1179342.587 564880.2663 531255.2952 0 0 0 1372896.705 338.2373_252.6 C07811 Hexocyclium M+Na-2H Unique NA 338.2373 252.6 4 338.24_128.1 0 1362248.654 351264.6092 467307.2643 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 517543.7767 377348.6668 1447119.616 1542759.642 853521.6377 908083.1972 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 117760.9185 285938.8602 0 0 0 0 0 0 0 131955.4492 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1043860.614 911587.037 1327174.625 1259355.376 816182.3266 1216730.755 0 0 0 0 0 0 0 0 0 0 0 0 0 161350.6172 0 0 274955.7526 280220.3147 0 0 0 0 0 0 0 0 0 0 224469.7556 0 242374.7291 161428.4274 0 0 0 0 0 0 0 0 0 0 1088747.253 1225334.275 1413490.546 1622606.69 740084.3031 913845.8606 0 0 0 484807.0855 0 186113.9088 0 189407.0751 0 0 172847.3958 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 957031.3711 862574.5372 1279972.9 0 338.24_128.1 - - - - - 338.24 128.1 4 338.2682_179.9 858589.5688 945761.8183 984372.0003 1019483.956 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 114133.9042 0 0 945055.0048 947457.3203 899202.0346 647368.8602 1128519.459 1050604.253 0 0 97118.29567 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1003666.68 1016214.119 628713.4757 577124.6441 864839.9919 859650.2629 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 837254.4064 812803.088 551528.8763 542685.1305 934241.9074 945830.9751 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 824630.0466 922732.223 628537.0077 1176528.459 338.2682_179.9 C12144 Phytosphingosine;4-D-Hydroxysphinganine M+Na-2H Unique InChIKey=AERBNCYCJBRYDG-KSZLIROESA-N 338.2682 179.9 4 338.766_35.6 1260805.954 0 0 0 0 0 266364.1154 976671.0285 845347.9326 371454.9423 724750.8486 0 750642.7915 724898.0684 515847.139 1065688.324 578079.231 0 1472404.359 0 821991.6113 811763.4698 0 0 920583.7368 1203480.869 312087.3264 906086.2219 0 0 0 443904.2778 791259.0059 665317.653 0 0 0 0 0 0 0 0 0 0 0 549053.419 0 0 0 0 0 0 504060.9439 0 0 0 0 0 0 0 0 0 596408.9179 739639.7833 449447.7893 0 0 0 837263.3889 0 0 593779.8564 0 328477.325 677205.4855 1267919.421 0 0 0 0 0 0 546538.7635 0 575029.3246 0 0 0 0 0 0 707806.2993 608586.6423 761995.5604 0 0 0 0 0 0 0 0 0 804606.8414 698807.0531 0 0 0 0 812006.9559 1052596.137 0 0 0 0 0 0 381197.0719 0 309512.707 0 0 0 0 732692.1764 1400208.946 0 1272265.733 1180827.389 840137.3641 551899.181 0 649603.0334 0 1245389.181 0 378469.393 0 0 0 506672.2677 514236.2496 0 0 0 0 0 0 0 134418.3578 0 0 0 0 0 0 0 0 0 669822.1537 0 0 0 902853.5445 0 823625.2583 0 0 0 819329.477 687798.564 0 0 576476.5619 0 1087477.136 1053511.994 0 0 0 0 0 0 956487.2953 0 0 568087.94 0 0 0 1051096.108 338.766_35.6 - - - - - 338.766 35.6 4 338.7799_28.8 0 46063.90002 636354.6888 460383.9947 0 0 0 0 0 0 0 0 0 0 0 0 0 306579.3996 0 0 0 0 0 198072.6631 0 0 0 0 49270.34207 0 424486.9961 0 0 0 0 0 384182.1919 0 0 0 59804.82101 319607.1989 447015.8692 0 0 0 100471.9984 235501.1964 0 0 1108418.191 537971.9476 0 0 630649.7677 0 50757.47975 0 0 0 0 214723.4452 0 0 0 29865.68376 0 0 0 0 0 0 0 0 0 0 0 0 0 229670.2769 0 0 0 0 0 0 188483.1686 265560.3308 0 0 0 0 0 0 484990.6333 412568.8352 0 0 407418.4238 510107.0127 0 0 245954.3616 0 814356.8021 46360.4763 462780.9973 520027.5235 0 0 0 0 0 0 0 0 0 0 522500.9268 0 0 0 360722.491 0 0 0 331701.4918 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297102.2679 301583.6185 0 0 383198.4644 309564.3176 0 0 39241.22793 0 0 0 0 0 200364.5222 0 0 0 0 122228.3083 0 0 0 0 0 0 0 0 0 525370.314 0 0 0 0 0 490861.8401 0 0 0 144983.6537 518611.8255 0 298366.9998 0 0 186737.5175 0 0 0 338.7799_28.8 - - - - - 338.7799 28.8 4 338.7838_25.1 21832937.32 6391417.691 12355590.53 12866757.95 31672449.08 30520661.98 25622376.98 37523943.97 30908196.58 34595340.15 32527962.92 22030902.05 31002336.19 32883372.46 31137825.94 31150745.9 29103917.14 22511624.56 38380004.29 20748076.92 32433454.78 43386610.83 16248445.14 29641742.68 30150085.8 27405277.13 21551646.59 33914564.76 35710387.65 32935574.15 34308744.39 26966565.34 30018599.66 30531298.89 37134636.7 27432607.54 28431661.21 34714018.27 25206240.75 25827226.67 42677135.74 34236001.02 34922589.07 34927060.2 28099079.19 27327619.15 13547623.08 13220894.43 8694660.98 6818714.832 13026089.12 11618744.24 22945812.37 23551906.89 30207303.98 32701580.04 35623026.47 30250225.59 37980747.79 34701975.26 25676057.77 28813798.23 33996295.74 33089448.14 35173524.13 25445508.11 35950316.74 24119436.09 30674091.74 33049191.19 31420838.19 39938475.17 22532339.08 19660009.89 35259619.45 35468540.74 27997663.67 26929756.57 25219738.56 27056453.97 37259976.66 33735572.87 31912217.42 36371139.09 34263004.83 36375191.93 30353822.41 32744489.98 28767446.34 34962152.6 29507783.74 32810814.95 24503281.03 25568432.45 9660160.211 10239358.41 6842458.32 7153823.081 12460787.25 12196121.16 22278693.74 21400071.52 32792227.59 27886251.52 29152506.11 33293096.77 34858924.98 41679666.35 40561191.54 25458183.66 32637194.24 23739545.04 38677186.93 32801815.04 23882588.1 28571007.21 33702437.96 33836033.18 31407821.61 30996381.39 19865466.54 18349866.13 29517912.14 30070603.96 28755893.91 29651138.01 27326038.16 32719989.54 38509592.19 27540233.4 39842753.8 25827322.81 29829258.26 28833649.37 41827052.54 30164229.27 34124145.96 30523001.98 36083477.59 35047563.23 23800633.56 23302042.28 10812351.14 10640144.96 7017965.662 10336484.49 14862589.45 15877643.81 23669084.64 20130227.23 34267755.09 27697066.62 22637288.81 24285682.28 30495437.9 32778705.29 34259352.02 27487809.06 22337745.77 31654122.54 46786973.7 44898351.89 35467501.36 31936884.43 31793137.29 30713334.74 27605681.93 21069823.26 20207531.97 35699076.48 26127449.46 26699156.83 19163101.69 27939762.46 35121692.62 40650900.37 30899358.49 23198375.74 34284862.14 27946872.29 27884827.8 32859631.42 32363095.43 31050060.37 39783971.4 26228052.7 24307081.09 15462526.02 15342309.28 10859661.62 28886405.07 338.7838_25.1 - - - - - 338.7838 25.1 4 338.8283_29.3 0 7768432.97 0 0 0 0 0 2002017.723 0 0 0 0 0 0 0 3614320.234 3105816.536 0 0 0 1875750.871 1310429.354 0 0 0 0 0 2631475.319 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1141116.832 0 8759088.398 7842784.582 0 0 0 0 0 2538013.261 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1318237.226 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1981434.319 0 0 0 0 7727139.438 7382141.219 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 4812454.204 0 0 0 0 1444899.717 0 0 0 0 0 0 0 0 0 0 0 0 1527225.852 923235.4088 8878140.622 8698627.035 1734775.953 2489728.161 0 0 0 0 0 0 0 0 0 0 1919986.181 0 0 0 0 0 0 0 0 0 0 0 1815443.242 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1283943.669 3485265.136 8775381.432 0 338.8283_29.3 - - - - - 338.8283 29.3 4 338.8595_66 237853.9638 0 0 0 244374.5247 251183.8687 290939.5882 232797.0205 282981.5891 237986.4801 286757.6308 144623.9771 137044.6347 327117.6357 209592.0823 153333.0823 111125.675 180323.2384 233229.1156 304198.5118 314647.6027 248614.2387 239911.0712 208596.7252 259470.3249 213412.1162 186114.8244 230235.2173 215711.5855 184006.9775 234129.2013 249489.7643 178287.9921 304734.5149 346850.4291 217805.1282 135605.8471 78069.18414 124120.9154 148003.2794 243672.2689 159000.7883 214369.9585 166015.7891 0 247363.5649 0 0 0 0 0 0 222867.2399 306645.7871 104195.5429 217785.1822 198844.7952 189399.7365 156771.1327 237253.1991 224315.8093 144909.9149 243968.8184 177336.2338 228780.556 184100.5141 355865.3769 207949.6291 248203.5314 255514.7452 258605.3215 247337.6874 236686.1578 257415.7412 265503.9222 156500.481 215669.0322 165947.1483 156067.358 180958.4617 172751.2422 138056.3557 162106.5492 339378.9518 275087.3229 279150.717 204834.119 211809.1296 172168.5167 268039.5219 211071.5737 260127.8878 146380.2008 223097.6758 0 0 0 115718.6944 0 0 209504.4597 229147.8651 307332.0624 204753.787 186161.7135 186457.6608 207600.4818 162687.2669 246903.9444 243973.9907 236076.1345 217858.7257 268729.8663 262595.9617 238032.3384 161147.7356 280845.5387 176405.2933 195433.3403 244484.5187 151902.2218 139027.7587 243914.5742 146273.1685 306147.138 167750.5387 316092.7828 226854.463 387398.2876 281195.2258 250082.5391 284093.7682 287289.7716 219621.1636 230578.4031 139152.2685 243593.2708 104832.9818 194844.8518 240875.2487 228514.7196 193769.6776 62566.26212 0 0 132487.4078 90358.95149 0 204552.8655 189838.6294 281698.6478 167261.0637 168103.315 158672.0207 241380.5021 161709.2901 229511.8438 240810.0622 205693.083 279678.1055 331993.3662 391932.2592 333624.2348 211183.2769 138393.0991 234229.6429 208449.9331 192856.6965 208868.0791 189064.7448 153407.619 131040.6161 124524.7561 199838.7082 332053.9527 285782.6065 203533.4898 186503.3937 135984.5385 206618.4338 253537.8566 256253.6535 252220.5146 328535.9643 212194.7068 300133.1582 226507.3506 0 0 24057.98224 260221.0742 338.8595_66 - - - - - 338.8595 66 4 338.8656_31.4 2001371.479 11607106.29 5219745.043 4756433.633 0 0 0 3986461.605 0 0 2684331.595 0 4453107.841 3281427.167 1514640.808 4196295.447 1480871.358 2539000.129 1566687.717 0 1568074.603 3660273.863 0 0 0 1374797.945 0 4191688.034 642974.3338 1216217.146 3648894.659 2387171.786 936478.0892 2045354.051 0 1283649.386 4964744.458 0 0 1722408.511 0 1825720.159 0 0 0 0 4565016.812 3594998.828 9442953.613 11635005.92 5521360.249 8377458.223 833031.7116 699412.4148 526387.3847 2305864.232 2183509.082 957459.5925 3862360.486 909206.0477 1231794.007 2159302.614 0 874742.7295 0 1629405.294 1142592.919 1088361.41 1038458.761 817323.2452 1206274.853 1450350.204 1713446.601 1637193.55 597583.7041 3193670.207 2145206.018 2513637.393 3155037.91 1521094.481 2695166.957 547447.8478 3485027.734 996561.5692 754427.6486 3375328.46 3596087.055 1160480.431 598636.7273 2471026.7 2571348.875 1218236.661 551938.0574 516942.8384 6124833.316 8452549.814 11386270.36 12377800.52 6437877.885 7915234.023 1580146.561 328774.7761 824097.8003 1735836.395 3005909.31 1325648.144 1915107.464 1959914.104 297694.1558 327704.0223 2521625.236 323358.8672 3142365.632 2513575.837 3180928.177 640285.9133 3139743.783 846426.998 1026917.237 2643307.723 898335.7063 293670.1414 326047.8203 3002629.773 2111628.026 1268514.568 651259.1288 2263356.328 2509945.032 4961852.872 2519199.906 2613541.622 3775726.715 2789715.293 2305372.503 381358.2905 304035.6548 2172080.169 2132447.726 746666.2919 378604.63 337696.5265 7108308.449 7393886.63 10813653.92 11415984.42 7323765.005 6617305.974 627169.2295 971530.5337 2227720.406 582527.1882 907947.0833 1641943.886 2236601.078 817441.8687 2542241.374 2415994.446 1656010.244 2697858.999 3163102.534 566427.8328 3603743.368 1396363.343 543775.6428 1281781.226 2101851.857 1077944.51 1445648.774 4044640.783 1422717.187 551477.6542 620768.3782 1832757.066 4397066.682 4089883.738 2218775.15 1219472.61 3840154.014 1107773.614 563220.0362 2416756.469 533755.271 578868.0044 4329182.419 621209.5863 551905.5242 7097005.829 6831568.818 12148012.81 558631.0512 338.8656_31.4 C19130 Tridiphane M+Na-2H Unique NA 338.8656 31.4 4 338.8707_148.4 0 0 0 0 0 206974.2004 182582.2492 310292.1633 156027.4922 342491.8563 242938.0361 117832.9746 0 173446.6631 127362.8955 0 116574.8524 112122.2925 226252.7225 294769.2638 146549.1175 218802.8214 327983.4066 194200.9938 226919.5557 281677.9767 286775.2177 198527.7415 70612.21102 291719.0984 152388.7358 160849.6788 223877.0583 281874.221 130378.6968 126223.7695 71399.46042 130616.1212 215714.8839 203379.0381 337720.0799 115927.8992 195621.2803 301886.3164 0 157659.7851 0 0 0 0 0 0 228350.8655 134549.293 171180.8394 225375.634 277449.7917 325705.852 198872.1102 99186.95887 200050.6644 260774.4216 234703.9007 0 174660.7127 245750.2319 293441.7399 229971.6153 293182.7623 202710.1777 106796.8439 150270.5351 259018.0016 218985.8285 293114.6103 153159.2293 249363.8733 290301.0418 168362.5161 191792.2259 103986.7622 150057.2034 158081.3893 201668.2444 218583.2561 0 140432.5548 112519.0768 292499.0233 232065.9424 140283.2543 131657.4289 118899.3728 250244.1437 0 0 0 0 0 0 177820.3604 147037.5914 196584.0289 143219.4011 74039.39264 176184.2865 126285.2322 309194.4548 215933.1099 238646.4298 232210.6583 189284.1748 298698.4539 37972.84804 98838.28736 213435.0076 166262.4007 144694.2297 200795.5753 253882.9025 239995.275 271765.0288 242579.3063 232902.5405 0 148520.9787 257295.0699 231612.2366 165652.3392 0 182851.4843 137462.8449 97756.13012 116881.6589 223181.2697 282392.1485 195926.7236 256284.4631 181772.7505 261905.7924 271077.9395 336967.6558 0 0 0 0 0 0 136247.0629 235573.9176 166250.6798 228391.5329 180440.9559 175079.2104 237993.2812 143566.5495 70047.85551 148447.9768 345844.4572 250626.0429 113326.5819 209857.8506 0 110605.7788 159175.3915 223735.1466 136716.0714 209945.0972 275746.1552 166763.5424 131133.6703 378597.9594 0 228516.6326 168650.4245 156215.0064 284406.1936 173492.1522 0 201320.8346 161198.4522 205079.5959 187282.6632 247208.1898 228829.151 367732.7503 160690.8983 0 0 0 0 338.8707_148.4 C11044;C14372;C14373;C14374;C14375;C14377;C14378;C14379;C14381;C14471;C14729;C14756 22445-Pentachlorodiphenyl ether;124-Trichloro-5-(24-dichlorophenoxy)benzene;2-Hydroxy-23455-pentachlorobiphenyl;23455-Pentachloro-2-hydroxybiphenyl;4-Hydroxy-22345-pentachlorobiphenyl;22345-Pentachloro-4-biphenylol;4-Hydroxy-22346-pentachlorobiphenyl;22346-Pentachloro-4-biphenylol;4-Hydroxy-22356-pentachlorobiphenyl;22356-Pentachloro-4-biphenylol;4-Hydroxy-23345-pentachlorobiphenyl;23345-Pentachloro-4-biphenylol;4-Hydroxy-PCB 106;4-Hydroxy-23346-pentachlorobiphenyl;23346-Pentachloro-4-biphenylol;4-Hydroxy-23356-pentachlorobiphenyl;23356-Pentachloro-4-biphenylol;4-Hydroxy-23345-pentachlorobiphenyl;23345-Pentachloro-4-biphenylol;4-Hydroxy-22455-pentachlorobiphenyl;22455-Pentachloro-4-biphenylol;23345-Pentachloro-4-biphenylol;22366-Pentachloro-4-biphenylol 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;NA;NA;NA 338.8707 148.4 3;3;3;3;3;3;3;3;3;3;3;3 338.8766_154.7 2309662.92 759470.9666 917091.8512 663052.9076 1533608.389 1581253.96 1948713.876 2549078.547 1741464.949 1806073.316 1671835.494 1780292.175 1968361.437 1881750.254 1820290.041 837774.0712 1638629.778 3013970.296 1748981.03 2589101.206 2161222.798 1336509.371 2132201.547 1377713.94 1272250.349 1530025.696 2774853.979 2241795.512 2156799.877 1599030.389 2662303.887 1829064.212 2384871.964 2392623.796 1847391.928 1379611.216 1465077.452 1762905.208 2815633.023 1039889.669 1186675.479 1577807.399 1347200.652 1776901.509 1682903.615 1609937.136 860853.3175 749784.8955 579831.7148 352551.0569 232107.8782 421838.8157 1851605.447 2592676.611 2067318.836 2544279.231 2386082.173 2579165.048 2557443.053 2284396.438 2303388.734 2643337.488 1179821.883 1497904.387 1784804.255 2537651.782 2269869.518 1343710.165 2166957.297 2290950.008 2180266.648 1958528.306 2970239.925 2941731.578 2051548.553 1502669.578 1682967.578 1874098.712 1924268.549 1691305.387 1781678.413 1823697.048 1710946.353 1687318.792 2157350.809 1556576.032 2063668.836 1995709.146 2248967.993 1703513.879 2289239.966 2060993.113 1752453.568 1700016.731 402792.0659 296001.3613 292897.8098 295276.3717 241107.9448 241383.622 2289630.564 2891389.607 1699790.632 2468722.899 2112024.101 2345510.189 2460648.271 2119312.763 1954881.671 1423522.085 1533471.936 2437869.193 1402745.594 1706311.54 2252959.426 2092615.998 2529115.131 1946016.078 2066731.98 2044981.692 3144081.683 3150152.295 2387188.511 2231093.082 1799292.603 1596210.995 2187765.697 1698295.476 1019714.089 1285294.61 1116021.668 2114852.649 1666205.864 2303718.312 1581545.468 2038078.692 2060259.994 2253888.23 1649780.217 2064366.941 1891660.89 1890083.959 165362.778 198338.6987 163681.7541 860692.8866 886070.8695 946688.7107 2806743.049 2104953.653 1553153.744 3106645.447 2775074.228 2995151.923 2404107.276 2196451.905 2015967.045 1779884.126 2558500.431 2423436.822 1674483.798 1778201.069 985925.6283 1793774.878 1488920.106 2107442.917 2339172.59 3242567.842 2998147.29 1019049.127 870379.4998 1567572.17 2175201.754 966067.5994 815110.3948 1327108.233 1602439.933 1296853.374 2049237.764 1767996.219 1418769.883 1835865.336 1688186.345 1052755.844 1295767.287 1902354.734 1952149.453 881073.1972 829502.127 798342.1056 1324297.025 338.8766_154.7 - - - - - 338.8766 154.7 4 338.8779_51.9 4814779.812 846569.3065 1061330.287 622831.4404 6339385.203 6578651.92 3519071.338 4386914.619 4437844.762 6215727.219 5367692.977 4939858.754 3740578.639 5132734.005 4047291.485 4198019.123 3419287.743 3672260.231 4618400.815 4018352.906 4533078.218 4462258.563 3484330.168 5190160.514 4948686.886 6064970.562 3994983.303 3885827.041 5200931.459 4940888.565 4182617.323 5182534.356 4313741.006 5065790.466 5019196.11 3953627.74 4311913.538 4831750.349 3821581.299 3656235.13 4531825.034 2891871.107 4535949.398 1666293.146 5970332.361 6007528.689 907065.7387 1042834.665 840057.8214 0 361311.0237 372892.8958 3557657.076 3738745.819 5303071.181 3828844.199 4888772.685 4151396.412 4605924.518 4401886.871 4257410.864 4624266.295 6874510.139 5349310.745 5351940.547 3672345.5 4692180.84 4904062.141 3425982.358 5409019.59 4211392.507 4980099.234 3621383.83 3847611.677 4968769.998 5563194.833 4119024.779 4260251.528 4686990.859 4006744.157 4723511.692 5265426.815 4853673.776 5033309.961 5088789.639 4525553.622 3508143.191 4400111.655 4441595.692 5145317.657 4600939.432 4521091.313 5241629.69 5398399.326 155482.2466 370785.8712 0 179415.4114 801847.5039 706389.8987 2982699.261 3999461.6 5726469.658 4757429.269 3855811.175 4945004.447 4049224.255 5083443.453 5334997.69 4636784.956 3982488.107 3645702.368 6463784.759 4223059.139 3474182.728 3827346.519 4907105.056 5334652.6 4051642.301 5774589.509 3460947.169 3171389.531 4101985.077 5122966.701 3502933.212 4040413.18 4638587.002 4834778.536 5315943.58 3856455.396 5221706.286 3706270.038 4083892.462 4067479.739 6104575.852 4429991.187 4932743.686 4398723.08 6613404.106 4880756.493 5445699.712 4821962.648 669764.0333 611443.4776 198972.6423 753080.4984 1149909.941 1055113.354 3748861.538 3660383.093 6070679.085 3758251.816 3719132.556 4405186.273 5497687.203 4652184.852 5270037.321 4600057.118 4008985.688 4106737.313 7101923.008 5742508.24 6379039.545 5663988.214 5348623.979 4868503.869 4170603.191 3522310.086 3070389.592 4284673.958 3205588.387 4242377.688 2481982.231 4359232.774 5226661.546 5001365.049 4411507.176 3179929.827 2027496.433 3701364.48 4996988.281 3802628.243 4919397.15 5167373.513 5249383.598 4752787.428 5148191.198 992535.5493 900441.6684 744703.4886 4817731.234 338.8779_51.9 - - - - - 338.8779 51.9 4 338.9465_50.9 0 570227.7769 1243326.111 1230325.439 6043539.255 6158288.923 451003.7121 925285.555 1883492.534 2856989.605 3521007.605 2355339.174 2471926.075 3043774.876 1135564.769 2502320.715 1223050.292 581440.8669 2692169.623 1196237.74 2252575.428 1903301.924 425406.6844 710726.3889 5267489.455 5427606.178 426240.0457 2051786.602 1549843.812 1392309.658 714957.878 785787.2534 2014979.649 1091451.614 2252234.21 964590.2178 1274970.299 785427.2445 363833.0981 576620.7039 413469.8182 1994411.075 3114947.249 2590529.619 5331685.766 5491191.265 1850428.487 1693604.263 536683.2563 1736895.886 3112684.364 2852561.797 1497575.773 1146014.355 1602816.821 891783.9327 1281682.78 1007166.515 1848876.459 1591825.824 693426.6066 592229.6914 4614370.03 864762.7233 2060394.551 443346.7594 964292.6129 1204905.294 880553.0064 1151620.11 517452.0812 1266260.713 858099.4749 547337.8842 1088022.805 3974962.382 807684.4317 1097177.577 1401117.815 1306265.861 1647840.381 951041.7008 4751306.754 1897009.397 3308134.797 2264597.561 2118928.369 750476.4672 374584.3796 2649818.127 1053962.504 2468636.921 5914324.099 6373944.004 3578774.743 4058534.176 1704206.512 1216639.43 4196475.105 4182123.666 706203.6514 407067.2893 6923330.876 1186905.444 1526801.704 1102432.824 828674.9888 759421.4902 2734709.908 1552785.728 1895602.479 600519.2595 4192222.522 2503968.181 667996.2436 142401.3057 1205253.159 2383835.94 1339127.815 2418920.045 432598.0725 0 625244.6738 1481698.692 1489195.677 3038861.897 366595.4427 1493172.554 4436435.074 1800034.579 3192446.929 986410.0223 1760391.616 534951.0587 2335729.549 720232.9431 539545.1888 847233.746 4063068.974 924920.104 4602836.641 4703789.932 2326364.343 1300847.512 1315157.214 828709.9743 1139209.485 1483187.083 99330.29195 66050.73471 5195720.63 0 0 0 1425241.8 1092449.853 1608771.609 3043797.612 1008159.047 1193575.342 4751240.782 2322156.735 6914457.782 3260027.707 1793793.564 2571149.666 1982467.015 0 0 2967479.721 2408548.42 1453762.084 0 3205168.699 3522364.734 3794553.456 2495955.87 926900.5777 3057223.975 2453509.046 756487.3248 2385397.956 1488422.737 2194028.943 1762599.022 3699451.395 3654471.731 2089633.608 1083483.836 824601.5884 0 338.9465_50.9 - - - - - 338.9465 50.9 4 338.9655_29.4 5395356.27 2321260.507 1933351.523 1120905.274 7235423.835 5869813.254 2051816.504 2881347.414 1055449.277 1173019.645 2355824.825 2884905.985 2133238.651 2934825.703 2878986.223 2885799.294 2846374.084 4721292.112 2329135.381 2418624.36 3665960.941 3912552.394 6563789.96 3927613.502 6732526.964 6670322.208 2537840.88 3027471.084 2511326.122 2556762.348 3898720.606 1820631.619 2940012.175 3464633.308 5629278.443 4237194.494 4326214.167 3548093.346 1904419.844 3791505.584 3626026.991 3451997.921 2861162.734 3990354.373 5867344.84 5775709.116 2019815.766 1693536.639 1500953.724 3324058.159 6248976.947 6640966.557 6791483.636 6685144.259 1573875.687 2576702.888 1859449.76 1411383.351 3500825.102 1391883.47 1751188.491 1781814.04 1901698.592 2910816.088 2981013.355 3127242.135 3355068.45 3257074.461 2970310.054 2061605.751 2776165.077 2795675.578 6648812.508 6030669.364 2054146.363 2456283.399 2831332.209 1953403.347 2433135.748 1565220.806 3254394.312 3245719.404 3674998.979 2842289.78 2693947.04 1707341.825 1797149.117 1684602.28 3925845.203 4178811.758 3859360.032 4243811.666 6537069.14 7536045.277 6866118.184 4723145.669 2173492.336 2201503.841 3249235.109 4423163.817 6528730.53 6733816.27 1998975.065 2351975.423 2389621.832 2023713.329 1378607.356 3778890.239 2918221.266 2959434.3 2041702.076 2252155.617 1925722.183 3047355.966 1636800.834 2957401.234 1504807.543 2129497.664 3642694.089 2257202.209 7535211.318 7281965.493 2889019.052 2858157.544 1486066.788 3441327.163 1783572.497 4131831.165 1513909.273 4394078.406 5129753.016 2637631.775 3999126.405 3174764.037 4653060.994 2943229.895 4004486.992 3489283.186 3077991.769 6953037.964 6947221.844 5714961.883 2994858.01 2955799.654 2750752.734 1999641.899 1551728.858 626212.2034 6085341.529 6534872.681 1351453.773 1334132.276 3471088.97 2548295.249 2264134.489 2926730.24 2753630.206 3045491.78 1862599.302 1411535.026 2850213.67 2553238.312 3894600.812 2990061.566 3116890.822 5434520.323 3103916.734 7005915.121 4666171.565 3996501.728 5591931.572 3356123.364 4284027.873 2955178.214 3460968.477 4685104.059 4272241.722 3479522.839 4961296.878 5225317.551 4028136.504 4095983.714 2865360.339 5073685.75 5158897.138 6117574.954 5267823.47 1152945.807 1204231.156 1699467.01 1769485.304 338.9655_29.4 - - - - - 338.9655 29.4 4 338.978_28.5 0 692994.397 0 0 1278233.539 1118417.809 3413993.601 1096892.716 660730.9984 952995.2116 1479594.314 1662784.485 656710.3956 2964661.823 830358.0988 2453351.677 2732684.352 783316.3993 1442630.624 883833.0861 1751345.05 1389976.887 2297802.181 497520.3794 1086880.963 1135234.206 3806617.103 1131160.599 1150982.429 614699.944 436499.6514 838996.5773 1917357.163 917877.9608 656754.0276 1302255.025 1332167.793 1327360.523 935222.7897 3070804.122 2545794.838 972689.3783 2646524.19 1232737.38 1362358.19 1204754.114 0 0 597436.5614 1877669.704 0 0 3678122.37 3763377.876 880968.7776 2243780.59 652924.6921 1790908.628 2276425.689 2564617.157 729337.7801 372230.402 1280483.061 3695197.577 1232328.4 0 2108632.154 563879.4689 2169497.277 2010362.638 0 1216934.807 0 0 1493507.569 746195.4982 1877354.116 2032327.557 1222860.889 973648.9654 408272.1903 3675242.281 780064.7995 743289.6813 612531.973 1699823.617 1675813.586 433172.5843 1402227.248 670452.3692 445065.8129 837661.4963 632913.3761 1329068.138 0 0 562142.2144 1755524.92 0 0 0 0 1470111.728 1031339.995 889107.0189 2027107.886 4188590.755 156233.0627 2028869.658 1094421.182 1866805.406 1002124.079 898368.7449 1501348.299 2029131.078 2055052.961 629831.9891 377503.979 521363.4862 681324.0532 0 0 1058506.251 442128.6658 3389781.75 2244052.143 0 652151.284 1794570.542 3688747.25 1046280.076 834889.0835 707360.8738 0 1154081.977 1520304.671 3614070.414 2173402.294 1213280.483 464277.7298 573897.9658 0 0 0 0 0 0 0 0 0 1979126.112 0 0 0 2143670.931 444602.029 0 1936762.701 2725173.598 615594.5873 865703.8836 1640518.756 977216.4227 1463236.992 608232.7817 1225621.842 1524044.55 0 0 1251437.793 5694407.847 486367.7257 2149083.204 3428651.296 2304089.597 187130.57 1813936.447 851741.1612 0 1770548.997 1303391.76 275860.0023 1469942.169 0 0 1129674.141 589896.4654 0 0 0 0 338.978_28.5 - - - - - 338.978 28.5 4 338.9938_26.4 2079235.843 0 1065767.105 726214.6206 1160290.239 2324784.909 2668918.368 4732471.982 3077324.736 3413330.854 2414068.682 6304329.971 11801336.52 1947844.551 1332970.287 3719321.283 3921381.545 1662262.306 1032656.334 3613261.909 3994862.525 1628961.616 7014645.312 3616996.385 1343985.003 1626368.766 6203969.381 2703431.828 4418813.938 3338885.807 3345335.828 1604086.711 3627222.484 4026978.782 2249304.35 5844345.442 5913311.77 7082891.454 2994166.915 4185714.835 4542623.531 5386559.756 1805431.609 3847525.247 1641932.199 1688408.767 1031555.707 1424733.863 0 0 4446477.133 0 3450031.612 2948771.528 2765536.429 2249821.312 2582077.85 2884184.342 2848201.236 6787566.356 2191160.379 3201001.699 4358433.053 2164935.348 2500436.663 2003406.691 3702669.569 3696562.87 2689037.679 4393046.485 2051291.568 4715770.803 2760444.447 2732234.501 3397014.389 2177002.726 1799155.775 2069625.911 2905624.269 2226481.055 2445627.437 2684263.259 3710418.096 6642870.297 2382840.268 14942540.73 2678339.678 1953252.874 3749981.646 2721545.701 3986808.252 2372791.044 2566200.908 3160737.434 0 2778104.785 2591693.319 0 1920684.361 0 4171052.527 2656314.267 2337532.207 3862196.073 10094897.91 1744249.841 3001097.821 1842396.028 3519154.411 3871019.844 5944149.836 1990535.194 2097947.704 1796947.769 2638521.654 1667825.399 2013756.582 2955259.097 2804682.399 3768835.808 2104947.784 2230586.893 3831362.863 3613118.379 7392622.073 1691276.802 3536983.029 1893787.974 7452701.808 8136896.422 2110713.892 3400672.162 4521899.321 1442966.407 8879282.759 1645595.733 2076294.473 2549530.628 1908202.72 3594710.179 1931072.794 1822052.625 2384827.228 0 0 0 0 2635530.698 1936431.558 2146190.458 2508175.856 1090759.696 810303.6097 1142873.272 3010980.867 2365100.572 2746183.941 8709130.302 3706682.345 6199076.78 1572459.287 4985609.778 1837115.51 2896893.458 3748845.4 4153070.399 1748840.429 2530592.733 3225380.527 2700010.856 3767033.229 8163844.105 1318740.273 4299551.31 7080853.291 4752586.908 2666540.844 2977629.878 5636402.946 2643798.316 9454023.338 4530986.185 2368703.98 2867647.186 5385432.725 4226399.125 2359837.933 0 0 0 2218462.144 338.9938_26.4 - - - - - 338.9938 26.4 4 339.0559_27.6 3776139.934 3485998.43 3270224.59 3112035.194 0 0 0 0 0 0 0 0 2490685.402 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 845240.9924 0 0 0 0 0 0 0 0 0 0 0 0 0 3140551.374 3062132.33 3200806.083 2958127.057 3089080.773 2721900.086 0 0 0 0 0 0 0 5824536.895 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 1537554.024 0 0 0 0 0 1063956.925 0 0 3038723.844 2697063.799 2479116.803 2769391.937 2490400.763 2929082.022 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 0 0 0 0 0 0 1998123.298 256763.7729 0 0 0 0 0 0 0 0 3190075.521 2854673.807 3247780.656 2999760.525 2789518.939 2760396.265 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 3140462.985 2783618.938 3225084.614 2874806.268 339.0559_27.6 C18762 Pyridafenthion;Pyridaphenthion M-H Unique NA 339.0559 27.6 3 339.0925_54.8 0 0 0 0 2564949.633 2582886.216 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2724028.899 1087268.776 0 0 0 0 0 0 0 0 0 0 0 664616.6765 0 0 0 0 0 0 1830574.695 2462813.029 0 0 0 0 0 0 2923159.157 2935218.705 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2731554.137 2657370.181 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2544865.349 2464029.067 0 0 0 0 0 0 2628586.952 2619441.239 0 0 0 0 0 0 0 2345255.85 0 0 0 0 0 0 0 0 0 0 2619434.084 2737747.408 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2274324.163 2219725.333 0 0 0 0 0 0 2727475.726 2731572.267 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2734564.795 2796226.732 0 0 0 0 0 0 0 0 0 0 0 0 0 0 874568.0312 0 1641352.436 2494464.679 0 0 0 0 339.0925_54.8 C07502 Topiramate M_[-0] Unique InChIKey=KJADKKWYZYXHBB-XBWDGYHZSA-N 339.0925 54.8 2 339.1375_211.6 0 0 0 0 1149153.773 0 190584.2974 185369.341 396010.1269 242233.673 279860.5733 262422.3475 319569.4453 231983.9149 263530.6824 250222.3077 211723.7133 277799.6587 343404.662 343478.1944 282829.2798 343460.1456 203683.2717 367791.0379 159201.8081 0 330475.3137 310359.5032 332842.725 295143.295 368704.1775 311457.1424 319224.5112 516487.7349 374570.7319 416400.3472 369419.7822 428379.1212 367819.7824 463978.1964 435375.4017 472781.3703 636940.275 472746.2753 262196.2352 288542.4186 0 0 0 0 0 109570.2602 0 0 200277.174 206539.2105 269976.4143 180289.0589 295726.5251 126337.9221 134336.5866 175099.8443 221949.4486 212377.9215 473147.1816 258093.4906 341690.1271 281733.3341 376494.2348 320640.3198 633266.7464 375062.8781 26885.46263 41191.87473 586597.9995 563877.9448 374001.1859 518796.3701 390109.4141 534458.6161 497231.4175 448036.6301 670130.2429 511070.3829 414180.1354 516608.99 486746.0639 532443.3485 440265.7266 449085.2052 383266.6467 451130.6818 272927.7676 262882.0366 669239.8683 0 0 0 0 0 0 0 431173.2846 512591.3878 562225.8287 475955.2302 441585.7181 546881.0167 529121.2987 523830.9251 349249.5829 282873.1956 455962.7267 302016.8987 307771.7785 388719.7871 333469.5225 347088.7909 402621.4411 314873.1673 0 0 353413.7016 396710.7397 512722.8829 444332.6492 336617.8421 428830.7007 537510.3525 430372.4799 358003.8642 390725.4149 538863.4363 424293.1361 543794.8285 389751.3655 623929.8691 360417.4554 533532.2993 451064.8657 149142.7553 127683.4247 0 0 90781.64715 651104.2706 0 0 0 0 254497.9068 278981.0023 204939.1031 282980.0544 244602.2267 242335.0271 260404.0791 203566.1733 341679.0943 279338.7681 302948.7068 263034.8289 271919.9725 295763.023 397186.8749 308527.7706 250219.1785 166584.413 182372.9612 310504.3036 341637.7357 352975.4693 348594.3569 486869.2414 398245.7112 407366.2803 352644.0226 369170.3724 820974.617 491988.7338 403011.7762 482517.9187 574226.2749 433881.1499 352107.5186 279182.4444 272336.7393 0 0 0 0 339.1375_211.6 C03712 N2N5-Dibenzoyl-L-ornithine;L-Ornithuric acid M-H Unique NA 339.1375 211.6 3 339.1796_178.6 0 101609.0987 141944.7515 307740.0154 352810.2008 314076.5745 708317.4644 233038.4419 445334.8274 44546.32725 248204.9306 418031.2233 829565.1456 0 125496.6416 94151.24069 88757.47237 490711.7788 76641.4143 136280.3496 63268.86017 85920.96425 699384.8806 350980.1338 301122.7726 307758.6798 318265.2935 124276.9957 72642.92849 606647.7672 47685.77272 70433.35231 171700.0903 62861.83298 56816.48616 152575.0766 97070.30283 113479.1697 182005.7029 32991.15791 39202.56992 233141.3353 26720.40273 47189.01291 485949.9675 443678.4828 112696.7012 106246.4808 128083.8126 119709.5259 0 0 202898.4327 209718.8147 180975.525 310045.6733 105569.1057 98314.01057 101846.2405 191041.1695 125202.6326 103734.5974 166339.7781 826283.7825 112345.2452 92576.01414 264806.8277 643563.5705 175490.1303 99597.58455 131314.0521 0 190488.6117 190809.8096 612936.93 100071.5341 102956.9034 634502.6504 105676.9383 433331.8237 119108.2607 154300.133 0 110094.4244 102981.5277 116590.0907 121930.3105 211156.2227 117674.0999 559379.4102 102341.5672 283315.0795 197645.0744 175895.0778 0 0 0 599456.0806 542959.0536 0 134206.551 124414.2822 109310.9177 699375.2804 131055.5347 157173.4144 378725.1132 0 0 112201.5195 103537.8841 160307.5804 269025.7292 191169.4307 0 0 105962.9735 139599.3454 139338.25 193265.8532 0 123540.2764 119640.6958 117411.3428 113793.1121 150476.1643 188221.6399 0 158556.8456 143711.5128 153092.9053 175166.5296 476518.9557 218931.1562 139049.2409 0 169773.3949 262209.5053 237405.7831 112555.8876 129250.5042 95783.14653 0 0 718709.2754 105079.7126 79060.32526 0 87854.03302 116531.2077 454609.4073 250279.6388 0 58990.69629 0 0 225903.7875 579369.2768 93832.71128 421068.9464 82016.9517 0 0 1166054.737 0 528465.8063 79802.28694 140674.7515 154925.1568 389361.3442 315887.3834 95959.98417 0 56680.58002 327460.7214 382789.5707 52414.33984 94149.88212 131881.8339 0 86599.25649 85443.09213 427098.195 163311.9314 174723.4443 53874.55836 59210.3612 0 0 0 0 339.1796_178.6 C07420 Pentamidine M-H Unique InChIKey=XDRYMKDFEDOLFX-UHFFFAOYSA-N 339.1796 178.6 3 339.1918_249.4 0 3003663.482 1485603.516 1583267.987 916966.0668 0 0 256037.217 465157.9489 338588.9175 362783.9044 465338.7514 410057.1323 246113.1898 342340.3627 297019.4704 328759.0237 304430.7156 396606.8337 357236.4597 382175.5983 302612.9452 484665.7545 556843.7022 799972.5201 659284.511 344902.2849 441618.7858 273093.8212 426591.0265 367274.5252 398441.1915 374633.1054 361119.7746 490196.1972 504738.1534 317484.5757 481968.8525 416682.9647 442511.3947 487179.7806 448751.1556 408041.1426 785338.7113 586863.7653 670329.0163 2171740.428 2209878.566 2858107.904 3020147.624 2068904.795 2456474.39 0 0 0 485447.5061 485220.8692 253386.0897 701747.6892 451875.1104 345901.2436 480424.4154 768799.7865 318359.0595 373992.6399 345709.3669 755384.1762 1534956.923 454538.2106 306703.2457 598784.0617 304063.7826 785464.7869 659812.8995 473832.0143 428683.9852 584438.2665 559969.3538 352230.857 694395.1969 148203.8301 333599.3523 298619.8608 343433.2644 350627.7133 343178.8192 275729.0644 794053.8179 325198.0267 430546.2088 398063.4317 522711.4425 739623.8698 750723.5192 1514986.221 1971863.855 2301809.728 1928530.338 1859504.73 1831668.874 0 0 0 121671.3728 0 364187.1803 600021.8277 158728.8737 328038.2695 392078.5219 509620.0737 338762.5075 351990.075 299804.1011 420077.3685 576864.1717 498496.5316 381740.7073 398586.7823 502455.8844 579588.4561 649744.1052 246789.2987 424124.905 974019.6559 329630.0364 279671.4461 857895.4851 817340.8531 542231.7248 377198.747 412606.5176 768807.5704 241442.7853 438768.3672 313874.864 431508.0675 366258.5083 391023.289 793198.3131 720835.0969 630824.225 2454234.989 1507618.242 1967503.607 1492559.913 2080558.492 1484339.387 0 0 0 0 488966.2241 0 518898.0551 747623.5693 381081.7091 276882.9662 704104.0385 122207.5177 609497.1363 214657.9197 0 0 486415.5975 628954.406 282003.5424 388450.1861 280065.7287 561788.5172 445877.9321 382596.2587 67164.77339 306009.3683 302848.3825 236083.6744 237408.982 959914.4721 405339.9599 925171.2318 1051160.411 390231.5762 251991.6594 826140.9123 979899.2884 533607.0982 500110.3402 2079010.204 1588758.043 1668695.468 0 339.1918_249.4 - - - - - 339.1918 249.4 4 339.1983_177.8 2388912.2 3172456.817 3008849.222 3713472.796 5458559.356 5738784.039 14831250.22 5215611.655 3279838.882 2278752.101 3935620.173 4784451.122 11072781.06 4239548.988 3146055.332 4886853.258 1970054.286 3661071.931 3428183.59 3192358.644 1765384.174 2632979.947 13226373.08 11020873.98 6108606.817 7197365.385 10937318.28 4520891.667 2672481.742 5827109.482 1797179.246 3241934.704 6421933.882 1530755.857 3872358.346 5827860.403 4982231.768 3982454.161 1342017.566 3136844.159 2818158.165 5045975.824 1642989.653 2153025.206 7150610.776 7014082.545 2548247.744 2783681.019 3107338.744 3231309.169 3237285.855 3498716.421 4628261.565 4778097.622 6432784.924 8356592.993 3099690.419 2060483.101 2279209.8 9133373.686 3911871.433 4090696.928 5348281.526 8668361.106 1783105.951 2727381.138 7002852.8 17987736.31 6266505.251 2301633.427 2773452.521 1702114.655 4093772.543 3828244.372 5132721.537 2254693.65 3278156.521 11339535.87 3628249.632 8932003.547 4812360.254 4969171.716 2542971.928 3737412.506 2036493.905 4205636.346 5510655.426 5187877.47 3278852.699 1886529.517 2371174.366 12833898.91 3546809.511 3589681.937 3238196.139 3146760.521 2894589.048 13596586.47 3959104.68 4696096.652 5026021.361 5227452.84 5959312.346 3451547.734 3183283.897 2762928.931 2590390.141 7773832.952 1635130.743 4122459.139 1955495.486 3052336.032 3395092.687 2884364.174 2292819.999 13479840.94 4081301.078 3681267.869 3069444.079 2872872.445 4193970.287 4825190.793 2990944.14 2434337.155 1659345.162 4725749.976 6839312.568 13162618.11 6902453.088 1861918.635 3152758.079 3285444.167 2778220.195 3623776.964 2680124.276 5414847.948 6227126.67 4528415.625 5745952.11 2880549.032 3789058.504 3080769.843 3935272.139 4538112.422 13676668.03 4022612.785 3635067.345 3763145.991 3955774.747 3917717.57 13936637.02 5654673.853 3356466.371 3840393.518 3278737.86 2543009.758 3175764.623 8543554.789 4349042.707 8149961.838 2593523.491 2141952.341 10136555.99 19181267.54 3845804.538 7964262.358 4034227.066 3117675.313 3228772.072 2393168.56 7683717.577 2436219.79 3156369.961 3629296.015 6987140.09 2725588.354 3468460.593 5174158.978 3491431.125 2625853.242 2937791.558 3657094.057 3157887.725 5121470.388 5176806.236 3128111.291 3270897.141 3700379.034 3843747.168 4306241.168 0 339.1983_177.8 C08152;C15090 Norethindrone acetate;Norethisterone acetate;17-Hydroxy-3-oxo-17alpha-pregna-14-diene-21-carboxylic acid gamma-lactone M-H;M-H Multiple NA;NA 339.1983 177.8 2;2 339.2093_243.6 7428967.096 11004602.27 4206362.816 3531926.344 0 807256.0391 1509116.651 1213396.088 2505946.393 1193805.037 1590043.674 1417597.725 2090364.391 1301463.966 1961484.871 1439940.733 1840033.069 2002460.402 1518228.105 2144532.301 2085521.694 1737725.266 2712512.138 4119841.118 2197265.466 2057092.775 1220870.165 2264760.26 1489837.71 2339267.716 1461008.752 2918575.983 1825721.538 1832745.082 2763201.14 1983073.289 2455558.182 1996804.785 2394638.573 1729885.973 2366300.85 2427036.327 1871420.06 4906425.754 2865255.382 2468548.364 13018337.29 10975839.48 7473202.47 2712033.678 1798718.544 1973339.651 0 0 0 570252.3393 0 0 1020732.775 909178.3155 3684278.981 3213347.361 6003645.19 2195173.09 4205505.221 1511233.631 8140467.949 9436096.702 1493885.464 1954408.301 5084630.827 1427676.68 2713369.006 3166767.953 3153064.349 2370588.855 4141888.852 5826194.904 2321808.521 2630399.435 2200742.113 3533632.174 2327710.354 1689963.193 1008540.246 2304433.495 1572175.257 6693891.692 3573372.042 1498493.425 2669527.399 2080583.636 2955250.753 3139576.196 7542398.181 8175906.684 3447279.617 2702080.128 4488377.671 0 0 0 0 1658865.687 1681745.385 1754925.253 2258833.423 2972861.432 2092212.662 1649634.427 1322800.077 1383680.635 3079407.879 1806915.003 2737634.406 5300918.543 1925048.272 2053962.121 2175804.805 1126929.254 2015570.326 1990378.834 1305585.966 4053701.713 2810016.735 1615510.598 1747851.353 4434366.842 4122547.713 2754537.658 2453296.678 3399388.914 1837055.863 2222604.707 4615498.487 5301380.106 2931218.304 3275315.508 1768099.942 2156018.773 1786916.095 1797510.16 12209772.05 11434210.92 7500083.69 3813733.258 2045730.287 2126372.034 0 0 483971.7015 504270.7805 5726095.54 959124.5402 1464191.831 925762.858 2148577.05 2417026.269 4478848.041 2653824.251 1035472.922 1979529.219 2328385.003 4037354.386 2007828.558 2854902.428 2414123.221 2179266.786 2087530.692 1304975.265 2202706.32 2402575.574 1523324.834 2321455.302 2227008.682 1670545.275 1068219.2 7198903.489 2696736.019 1153749.686 2004416.939 2326147.809 654192.8446 3544343.684 3811806.92 1708563.853 1905916.216 13171403.19 11154519.31 8784060.805 0 339.2093_243.6 C08395;C18191 Aethusin;2810-Tridecatriene-46-diyne;13-Sophorosyloxydocosanoic acid 2M-H;M-2H Multiple NA;NA 339.2093 243.6 4;4 339.214_177.3 498368.6322 724785.0756 552429.004 617845.0056 0 163500.3611 376048.8903 140518.2558 206687.3517 132153.7492 159674.3102 235046.932 199734.016 72776.82276 164734.5673 236985.9281 159063.7424 143051.6804 192971.8522 147145.1673 136830.9807 175540.436 98419.53531 272569.8034 186917.0924 195800.1043 195649.6218 222799.8868 215796.9965 582452.0748 178418.47 170300.6001 160381.7142 202334.4985 218333.3762 523490.2254 114490.2445 190917.1528 182354.8822 207721.1799 229836.4197 198113.7154 192309.2293 182502.6369 251375.6436 241869.1069 740909.2038 689329.8605 817015.5981 555845.5516 726620.7989 693250.0397 605025.893 0 0 135329.6086 194869.0484 226837.1034 245197.3969 78314.69647 191297.8484 374440.3565 1015072.562 188778.7616 148689.304 119581.7455 314671.8934 176127.2193 157384.0301 233117.818 184971.2272 225549.3359 355500.2786 264192.2228 187807.2401 190332.1078 191494.397 174098.824 196624.7241 246630.7056 205901.2749 207935.7911 110271.8699 196727.079 228337.7419 173818.6232 274780.6847 264746.1635 218392.6538 275653.9318 221671.4112 129467.8351 187914.3557 267519.9474 646387.1358 542029.6799 322252.9573 461111.9029 532342.8704 521402.7102 0 0 0 168759.5432 241367.2058 147528.8472 334299.3269 46115.77565 152429.35 531396.1758 252459.9468 185155.0456 283039.1077 214181.2343 254519.7879 267504.1843 300041.1766 244125.7976 237923.1562 208027.1413 288802.5013 382596.9352 83893.39895 198890.7869 244620.5294 245820.9474 189567.1742 399137.5049 328125.5834 135369.7743 121303.4412 317678.999 373894.049 193040.6996 236573.6251 305425.719 248827.772 332507.6582 273062.4029 392732.0004 369884.7569 237817.9679 405708.8833 348320.0013 239405.0396 262928.5898 354043.2807 401610.1471 967591.0587 0 0 0 351024.4923 306339.9938 200140.1311 112324.3776 644935.4003 473428.1739 233156.3014 156873.4302 195157.3764 186611.1262 223909.4351 126262.6437 278088.7928 173976.1621 184163.3547 299011.2956 329806.7368 157062.4699 212228.9265 218343.4832 224662.6706 92394.82037 227193.2688 226702.6426 229271.2436 219342.2754 247208.3324 188741.2332 149564.4642 196152.758 223612.2336 231643.4968 332493.2441 293490.6547 264114.96 723361.046 387069.6825 309786.5575 0 339.214_177.3 C08395 Aethusin;2810-Tridecatriene-46-diyne 2M-H Unique NA 339.214 177.3 4 339.2343_241.4 0 0 0 0 1373793.902 0 0 1177747.769 1067189.501 763594.4329 1229254.885 1259517.895 1228603.133 1427686.577 1103788.309 1028630.823 952758.7752 874850.4758 806831.6212 888689.5991 887486.2579 1096704.795 949123.2914 1314633.496 1254660.605 1225211.899 1517270.168 1189301.635 1337627.637 0 1493598.676 1476031.181 1111216.234 1288603.444 1189712.075 0 1510049.561 1226077.824 1451776.344 1607332.745 1694400.819 1389390.334 1376446.513 1438289.186 1631233.099 1721994.291 1052613.853 1143012.587 0 0 822546.9205 370451.4355 980730.613 956020.2421 954058.027 821975.5716 874988.3781 1324074.033 1353226.944 1295390.245 1406785.074 1678728.426 2107790.506 1084281.345 964143.2956 1086481.012 1336023.542 1184715.937 1487348.837 1008055.003 1348586.414 1545976.137 1471089.463 1445585.769 1178891.207 1210192.416 1405848.192 1287455.316 1512119.422 1435849.876 1291788.315 1523766.502 1495617.492 1528750.964 1501114.62 1546044.175 1577220.195 1437748.475 1671536.813 1527473.211 1482669.185 1551477.347 1575399.839 1540407.569 657927.1761 624883.5143 994154.675 844432.1287 284718.1491 959806.7538 922395.9394 1134886.529 1288331.936 1304125.734 1316268.022 1044463.462 1304871.912 1450645.824 1328307.669 1252404.248 1354657.618 1187445.39 1058390.153 1274197.378 1264064.713 1504452.991 1450326.086 1543516.4 1366357.221 1587568.238 1623088.316 1564652.702 1330024.137 1306810.277 1324092.371 1545727.982 1616585.378 1206843.439 1045067.124 1395281.688 1481362.079 1456667.309 1499663.199 1456015.649 1577262.782 1480951.884 1584372.335 1321252.389 1126789.702 1540697.094 1761494.225 1620088.096 1648757.253 0 1767135.975 983861.0464 1208681.512 778138.5246 956638.7784 1075406.937 1323091.587 1154926.206 1478621.318 1750830.392 1485866.292 1415329.214 1232750.507 1390841.847 1183224.748 1151154.595 1283918.603 1344498.9 1219274.534 1081705.248 1538831.399 1258120.267 1346401.175 1572102.782 1214003.086 1502632.31 1558926.489 1223242.71 1543449.063 1508527.824 972534.0394 1322304.969 1540745.132 1507329.459 1523486.806 1162808.852 1324428.515 1275552.243 1598229.8 1377569.779 1205753.805 1316630.725 1624612.818 0 601158.8738 1493439.589 0 339.2343_241.4 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 M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA 339.2343 241.4 3;3;3;3 339.2522_237 16670330.28 9706961.743 6786194.713 10898945.99 77165.43259 0 0 0 169110.1233 0 0 0 0 0 0 156200.0962 168905.0084 0 0 0 0 26023.9485 0 0 106215.8018 46833.21761 49405.33357 81089.96363 0 300705.2263 0 115762.6777 221775.0736 0 0 177133.1668 0 74328.49869 98811.15522 0 0 0 0 237996.9732 75921.06909 0 5887869.753 6233929.294 7343626.096 3621203.711 11118717.04 8701999.231 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 5993170.52 10313321.37 7083217.425 7453900.398 7366534.433 9194604.37 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 1306764.123 0 0 0 8434774.046 11096025.37 6387550.651 5852008.917 8051651.383 4668944.199 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 12307855.19 11751246.46 6179630.405 0 339.2522_237 C07861 Tridihexethyl M+Na-2H Unique InChIKey=NPRHVSBSZMAEIN-UHFFFAOYSA-N 339.2522 237 4 339.2523_184.4 522208.3925 654542.0653 662198.254 996924.0362 291755.8445 0 0 0 131837.5829 0 0 0 165389.9426 438957.7343 0 343250.305 251422.6874 0 0 130201.6429 0 184070.7896 0 0 195478.0037 256983.5648 1901867.543 276970.5272 0 267363.0244 0 187883.1659 173853.0733 0 0 153649.3547 0 182091.5887 161743.1123 0 0 145707.7067 0 216671.4496 144045.9081 0 595559.4973 689711.3513 741440.3143 709775.2852 864234.8455 782596.7131 256960.8317 259350.3413 0 373897.4613 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 135223.2013 169703.8604 0 44584.75486 0 0 206921.4217 106944.7508 0 0 0 0 0 0 379371.4814 0 0 106203.2011 82393.44402 134985.2848 939323.8077 1060254.375 877090.0972 795871.7182 637063.6581 995257.2021 170096.3123 0 298273.7545 562001.6318 0 440279.9018 0 0 0 137224.7106 285766.8004 0 0 47844.59357 0 0 0 136818.6787 0 0 80627.76627 25511.27678 170579.4513 374235.1025 0 481821.2609 181604.3889 0 0 0 0 146740.4979 0 0 0 0 117030.4792 334747.7182 1008439.575 0 150477.3579 0 793016.2207 855242.9536 862373.1083 697702.9567 831882.6865 752640.7849 198419.9632 237500.6543 0 0 55844.31544 0 0 0 78900.15656 400285.2143 211921.8878 0 137894.1208 0 0 0 0 240795.5153 152329.7924 91616.43913 98503.51335 0 0 0 0 0 0 0 0 202605.9292 0 0 0 305021.699 0 0 0 81978.95172 60447.37406 968635.7888 1146424.645 966027.7696 0 339.2523_184.4 C07861 Tridihexethyl M+Na-2H Unique InChIKey=NPRHVSBSZMAEIN-UHFFFAOYSA-N 339.2523 184.4 4 339.2887_221.7 0 1106827.917 1095043.112 0 241241.3018 191448.5888 679980.6154 131174.4637 140395.633 155418.4566 146295.3753 177693.1255 149925.3016 157398.9016 114079.1123 167988.4108 134889.8 130601.5047 144346.7366 96325.83687 144822.7196 138070.4339 94820.92994 149814.5355 173914.1765 136280.382 196647.0347 119051.5775 161100.6702 146574.2924 285773.2907 138075.3272 109252.1111 133741.6579 176910.6451 239664.5525 125697.1006 115149.4068 132686.4881 106566.1436 144475.2965 106549.0171 716321.2486 74306.0635 146667.0424 0 0 0 0 0 0 0 212478.4516 188971.4335 179993.4277 185627.451 219397.9264 151240.2334 155617.6758 148638.3897 163894.5063 180265.6833 0 168200.4803 136542.355 150912.7423 167888.0237 219498.5923 165929.2871 160263.5606 177892.7347 166459.7442 168168.2323 188441.739 182687.4395 172967.7307 225307.9094 150494.3904 150593.0953 182135.9559 189982.8863 159917.5487 162621.3657 175833.659 0 168598.2414 150097.8277 184296.5691 151635.3798 0 0 220893.5344 209243.8507 170641.3021 2680419.893 0 0 0 1202215.568 0 206855.5283 231660.03 224518.0854 220583.0684 0 256838.5807 164316.4943 0 99137.21795 195002.1234 129701.4062 115979.1461 145355.8819 143398.3777 0 89602.86082 407267.9431 150685.9402 0 0 194910.4175 117978.3348 81165.08398 167037.3807 0 181386.2978 119441.4608 94855.94172 106092.416 50012.58846 169765.4924 109306.569 95808.84943 116143.9389 205872.8857 209681.7376 146285.7242 105036.1307 201701.1007 245818.8658 140340.4026 186001.05 0 0 1992843.011 0 1343516.822 1797289.331 155748.5125 94422.45469 0 73450.97771 152637.1952 176139.97 34342.69216 0 40012.61844 0 142855.2609 26024.95334 628570.4964 0 0 177773.9273 0 84812.83642 0 75760.05258 19195.57754 64317.24264 0 0 75219.91926 61154.25019 0 0 0 0 1498050.164 58597.40954 295137.4912 58839.08432 64435.32926 201939.4411 0 64618.05898 0 0 0 0 0 339.2887_221.7 C19427 Glycidyl stearate M-H Unique NA 339.2887 221.7 3 339.3766_155.8 0 0 0 0 269708.8697 0 429847.2004 297408.369 0 280238.98 260868.6905 151158.7665 324799.1806 188756.5917 406558.1846 324673.9321 258480.8408 385885.1629 315928.1511 238107.4549 0 125657.5815 316821.147 371365.2045 281386.1676 218978.4257 354950.8164 189044.4046 307416.7953 0 208295.9113 265999.8147 232500.8297 0 250570.9734 230073.0779 115466.8245 259500.5631 188173.5765 306081.5503 329191.5604 202065.6299 247779.6684 251792.4233 0 0 0 0 0 381767.778 0 0 260131.0071 280518.1965 201671.769 202057.5735 223150.1467 174076.2156 360136.2331 226374.4675 208578.5534 315735.7671 369539.8794 338173.7318 99384.31891 304818.7889 369649.236 177161.6331 162495.6264 243627.6741 390334.6088 178534.7034 480740.5693 397062.0756 172076.5526 224044.6971 340692.4989 253952.0212 108305.3699 198332.6578 149504.9487 289764.2606 310184.3928 372953.7063 256835.7065 250879.1695 340147.4141 259460.6038 311171.3189 230888.3128 200570.0525 175216.988 217959.785 230083.0817 173782.7868 220997.826 548309.5155 192089.5464 148487.7365 179272.1074 292213.8094 341474.581 354518.2355 189044.3491 96873.51945 214702.4592 133842.1069 275965.3111 304933.4053 191273.7409 342599.2548 278510.7196 318471.7852 272214.5121 288187.7989 221619.0839 350917.8497 147694.4186 136093.5395 306615.6504 338110.0908 441035.6136 198534.0821 130019.2287 250085.0065 306115.8616 101616.7478 359807.1212 270890.8759 211644.4545 295996.1803 213221.8572 356133.0181 260175.2009 362844.5745 298770.6338 305088.5841 360280.9973 223034.4573 219940.7108 314759.4086 295205.9897 489509.6199 0 368251.7058 0 0 0 194713.0541 294889.2461 320610.4742 442065.4818 236148.9867 314551.0472 122353.9506 353208.565 416225.8425 110376.2192 227055.7721 90201.24522 298448.169 204664.0996 253705.3923 318016.3508 219321.7721 232563.3649 372780.2141 295165.5966 385325.2095 201840.9555 203653.8772 248820.5417 336766.2299 153950.1408 253133.9674 234126.4616 217829.0632 166275.9975 279354.6722 239088.9817 340869.8789 287773.8273 347818.5165 318080.4974 221009.3479 325612.0023 267534.7067 326050.7997 0 0 0 339.3766_155.8 - - - - - 339.3766 155.8 4 339.6817_178.7 0 0 746431.6876 0 151410.1863 152115.939 0 0 0 0 0 158374.3237 199396.4727 0 0 0 0 0 0 0 0 0 125245.3085 156540.3453 140668.6937 136186.92 116009.5994 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166019.7547 177592.4078 0 0 0 0 0 0 114919.2422 240671.1283 129908.0489 137284.0883 0 0 0 0 0 242556.7019 115510.1532 382095.7172 0 0 135237.5733 262291.2532 0 0 0 0 429019.1626 119067.9235 0 0 0 295433.7217 237054.3507 186251.3919 0 91540.50715 0 0 0 0 0 0 0 0 740199.2056 138882.3163 125848.2978 0 0 0 0 108361.9205 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114571.8243 0 0 12607.30455 894552.1628 586160.0727 126313.9594 562452.0069 0 0 0 0 0 174929.9024 0 127995.1417 0 0 104973.9176 394109.915 0 169682.9284 0 459600.2496 0 0 109332.352 0 0 0 81241.17013 0 0 0 0 0 0 0 0 0 28007.71396 0 0 0 0 0 0 339.6817_178.7 - - - - - 339.6817 178.7 4 339.7649_35.6 1584011.381 0 0 0 608248.314 558791.6295 292121.0397 822628.0589 1140155.552 717113.1342 979472.3693 349432.5125 1123024.13 485932.5953 660638.4938 898030.9462 971001.4115 589302.1061 1283237.763 1038049.537 1334014.026 1108423.366 502063.3369 1376441.025 1191546.518 1219078.414 864761.4519 1378260.943 533440.3364 358743.9681 604141.8605 724665.1525 1202752.668 1099882.764 827016.7554 1180768.131 1355211.947 1340648.204 468507.201 725423.9098 774998.6233 1184280.775 1317256.485 1129445.344 893668.6412 801351.3295 0 0 0 0 0 0 929828.7177 690089.711 738598.2752 1436657.233 1293986.601 609908.8654 670864.2744 503698.8708 1668770.91 491955.0729 1049867.87 1195170.155 673194.8131 1028414.723 636129.2673 678703.633 1160851.818 1074476.523 613187.6298 713453.3776 665834.0891 595482.168 1007037.607 1498741.403 737993.3667 487812.8234 1130537.064 744338.5412 1242986.725 944725.3411 795820.4011 775173.7982 733705.0818 810189.1532 858161.4724 787102.1501 480006.6243 1800681.139 981905.4376 1018942.178 983431.4414 954617.235 0 0 0 0 0 0 1013812.238 439473.7425 1153319.191 1022527.752 862058.2688 511676.7729 552384.5092 575635.3167 706611.9746 894770.5848 1231357.059 906333.0443 920454.8335 1172899.659 700959.0426 569926.3673 692607.9423 730790.9834 896485.438 528996.9711 1239086.849 1475423.679 521996.3103 1333450.457 1007542.513 1927746.784 855275.3528 1520734.474 1508894.94 1395320.699 774806.4528 636680.6579 966119.2002 618312.6947 1419483.746 1419965.013 579629.4128 722544.3885 755457.2827 817467.2665 815211.2135 730746.1093 0 0 0 0 0 0 674451.8728 584032.2954 709669.0498 727572.9538 595285.2258 803192.7549 727947.6661 793106.4651 655958.358 656457.181 459556.7411 976115.0071 1499808.788 1226730.559 1168573.304 732562.5441 877049.164 1192192.081 610458.0142 300908.9199 1105824.633 883123.1078 1253494.947 718882.1443 428381.8327 1165889.793 966526.5202 831660.6899 1198379.934 1202189.963 743139.4962 1121249.043 831434.5704 1223726.06 661646.3685 1875788.732 818645.0475 866170.9459 933213.1674 0 0 0 1789293.773 339.7649_35.6 - - - - - 339.7649 35.6 4 339.8841_150.3 614765.7553 0 0 0 338749.9655 326505.9286 305905.745 586531.2829 303209.0559 277233.4415 180796.2338 299190.9433 363313.7938 365138.9944 106537.1129 297425.4279 389335.7373 120589.238 309407.5592 267020.9994 403160.1818 292345.9191 326093.1403 395734.1654 215388.6484 252790.862 221845.0922 260068.2913 348685.0589 312301.2514 345243.7648 178709.7535 387910.8036 266821.9093 388196.2912 290572.0562 282675.653 333953.6488 123002.109 149538.6815 300931.4159 339785.4841 297687.5422 421989.8415 334487.4772 363883.5168 124744.4598 0 0 275180.724 219743.9391 293956.4598 385783.6056 359068.9469 383344.7594 435604.6831 508740.7453 510232.679 376026.2331 295863.3718 432764.1115 404805.3464 270009.8136 245622.6775 332371.1855 401782.3832 533145.4413 366502.1099 226827.2282 439643.1419 510613.3657 257308.9947 424777.9755 466844.344 373469.4371 259355.8894 83057.232 265521.4223 287126.1334 297338.4082 91713.29695 373374.3483 259543.0851 252561.8425 297919.212 163290.6645 308895.1793 359390.6585 359354.5447 194695.4884 428276.7141 209176.4893 226555.8772 39882.92962 133246.2403 237282.0292 198548.408 267359.282 186319.1411 171895.6952 309589.0741 491250.4504 219804.4894 325639.7235 409181.0338 371685.5704 473279.5772 243565.0579 227147.2841 276164.0897 421392.7797 485380.1669 199541.9455 138324.2008 381817.4599 379056.1541 365957.6286 212880.692 201142.9038 144949.4203 518286.1134 440016.6957 391939.7776 346622.3128 134032.9532 231858.4553 374463.5496 305721.1463 283086.0346 167026.2808 215301.4274 154620.9378 188215.4354 218839.5917 406368.7814 309464.6408 363554.4929 382734.4987 281972.6198 164523.722 254111.3131 309579.1935 211992.6773 245350.5047 260864.9798 265611.3907 178540.8869 259845.1403 393279.6632 271508.4689 107030.5987 400710.1292 404127.9285 454144.07 121007.061 82023.14219 300230.3906 174045.4473 383009.0672 182208.6717 269693.1565 324098.7854 315590.3722 192611.6312 404133.1493 127307.3713 166251.059 646783.0836 540959.6746 289948.1245 279575.8758 204926.6419 295247.8786 316662.3309 262192.3629 381690.3476 347540.3008 391561.0897 456052.7431 198731.9765 188684.0334 178953.0252 383830.5797 385192.9086 357933.4328 212342.0595 284226.4046 256982.2842 268647.1483 195708.5032 355258.3729 339.8841_150.3 - - - - - 339.8841 150.3 4 339.896_33.2 867083.2664 0 0 0 1335769.869 1795373.856 1173104.732 1159991.175 793221.6759 2792983.072 3084084.754 2055387.135 873062.6485 2514290.754 1096703.924 1752595.826 975424.7452 887969.4332 1616042.858 1935367.244 3197983.049 2540041.27 1427671.297 1487261.99 4161224.262 4308209.355 723480.7388 3493674.336 1769912.612 1241110.804 1273022.93 1878300.731 1146376.045 1034623.711 1094720.311 1975005.085 2834997.782 1878218.919 1454005.707 1233205.409 1721185.784 2182189.998 3031803.582 2698163.952 2846604.323 2964714.767 0 0 0 0 0 0 816736.1058 1829381.727 1742231.957 2790034.059 1388501.499 1869564.416 0 2279340.297 1932601.268 1436639.782 1719812.797 1591299.223 2181374.928 1703868.571 1889138.989 3291763.461 1792096.486 2183158.439 1688276.751 1413405.13 1837283.909 798648.8022 1799557.609 1401011.407 2627238.415 1992895.401 1517512.848 998292.4817 1525078.041 1945040.695 3237992.718 1623177.766 1138225.153 497063.3329 2081358.438 1861721.702 2140611.868 2968588.365 1503630.204 1772874.321 3244386.157 3128595.036 2258246.243 0 0 0 0 0 1430959.358 1786399.559 2276058.436 0 1365830.479 1374905.896 2087398.373 1281369 2672029.571 1025794.113 0 2417141.83 2423478.188 2170655.856 1248353.013 1209696.548 1539000.565 2769494.833 1881062.247 1778454.698 1536140.431 1499359.626 2167793.737 914025.4028 1391337.473 2125460.581 1914631.604 1347259.656 1818414.797 1348624.819 2777287.656 1094477.814 878740.3628 825711.3781 2320507.019 1670575.453 2203953.689 2036853.596 4391310.982 1322744.677 3195713.521 3556970.055 3161207.724 0 0 0 0 0 1409438.621 1096129.901 1111424.103 1377395.522 1172952.514 1293991.175 1455711.158 1272727.899 974163.4958 1313278.541 1099110.816 1589908.458 1217580.825 3929286.429 2551987.61 1437750.52 1097708.938 1745554.643 1409709.64 793042.064 1170243.826 2505456.426 2449758.862 2038695.031 1315454.244 2833597.589 3306266.791 2892576.362 3173071.479 1357447.507 2586149.823 4346747.291 1471278.191 2761399.211 1778204.97 3001994.375 1937371.393 2911414.645 2750200.485 972213.5424 0 0 1666046.279 339.896_33.2 - - - - - 339.896 33.2 4 339.9174_103.6 423579.0258 0 72412.04238 35236.04865 589788.5306 515974.5502 225197.9881 407082.2929 618410.1848 580841.6422 752762.7334 306551.5959 524305.7284 475420.7539 617428.4093 460422.1596 447219.3421 454553.8225 542185.2551 514671.3417 468048.6318 652569.736 391008.7599 600562.3846 1007034.399 686357.1724 440975.9326 710355.6223 290437.4637 562014.0829 500216.1318 615038.5662 854563.2991 512073.7972 397612.1852 490231.6775 717259.1055 388054.9639 548630.8543 536621.009 242711.0462 685673.1694 447157.7711 617123.1084 846405.5415 920392.9425 192943.1056 0 0 0 0 232281.7148 105553.481 251665.1488 490441.0514 398393.5322 343626.4503 490101.8343 670966.7714 262892.2946 458162.1828 300879.4342 911996.1125 687742.0024 730015.0567 563091.4737 420929.8013 776881.6767 452412.4519 667901.5675 426887.3027 468498.4124 457577.0332 300848.8105 395029.1576 714725.3142 611941.5718 556807.9469 448729.1189 329348.2346 672036.7189 481089.0227 588202.0241 816138.525 896515.0893 875222.6165 891434.37 599016.4557 284064.8635 857521.1343 371947.7854 578700.1745 799217.0067 99412.70808 274475.1473 128515.656 0 0 0 0 148090.3736 79394.31961 679707.0261 281304.7263 310929.4613 500899.1047 535868.6448 524850.1817 617417.3674 554527.8356 571851.5811 535186.7474 357120.4461 744045.0227 594429.0357 483155.7882 586144.2098 533084.7346 701060.1649 427716.0982 493127.9698 247990.4126 514270.5672 397625.6772 602618.6076 953651.3439 282263.3137 686729.3591 843713.5417 770602.7317 437755.9403 691309.4866 640053.0327 468769.0395 420929.2541 649681.9976 393806.8253 601260.1048 1023877.32 622047.3898 598256.9594 986843.9442 173984.5178 0 0 0 0 60189.40805 80711.35851 0 502074.2855 209785.6249 318733.1844 314416.6833 361266.3562 447236.2885 604594.3208 578609.418 553013.0339 594881.964 729908.27 625371.6666 273225.7505 631748.7537 726238.8925 523737.1849 702600.6917 348304.0142 278609.0733 776420.167 615404.6787 632547.1887 488116.6509 789168.5333 895168.1191 636154.2076 335424.5114 528871.6846 624043.7945 847766.0832 580329.7826 593334.3084 710739.1045 780040.6358 768651.6265 670038.7874 449727.577 109788.6686 110390.5517 0 0 339.9174_103.6 - - - - - 339.9174 103.6 4 339.9986_27.1 0 6268572.018 8539012.668 7771078.743 0 0 0 0 0 0 0 0 1352927.941 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 6827167.56 6145083.251 5781575.879 8578519.709 9785736.197 9032187.056 617231.6235 437576.4388 382847.1106 414662.6782 424190.7818 303572.542 272408.4475 1667067.958 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 308986.8236 0 0 5633744.805 5078680.47 5605090.249 7744486.317 7807087.709 8190302.723 189480.9942 0 0 0 1936129.109 0 0 3981913.059 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 5884892.699 5287270.047 4110857.394 7305755.08 7765123.037 7254582.188 735700.721 442127.3782 314535.2357 321784.078 212545.9326 213280.3547 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5774719.713 4883422.097 5157405.086 637000.2224 339.9986_27.1 C15297 24-Dinitro-1-(3-nitrophenoxy)benzene;24-Dinitro-3-nitrodiphenyl ether M+Cl Unique NA 339.9986 27.1 4 340.0271_28.5 0 0 0 0 3701674.905 3996937.998 2318575.309 1308218.124 3611777.551 2234713.596 1929076.808 2164079.562 3409630.809 4223431.769 1188851.871 3069468.717 3007632.189 2766917.52 2674208.295 3260857.669 2273834.06 701998.1548 753869.5917 2929364.942 2530714.284 3064557.891 4867428.938 0 2987667.465 3307413.952 2042771.284 2821811.054 2011606.936 2373003.652 3651370.115 2968288.012 2990211.211 2696341.06 3350008.545 3500108.335 1940854.959 2490042.306 2391301.716 1124639.71 3329564.812 2611373.942 0 0 0 0 1115592.998 2207832.811 3683983.841 4345151.507 0 0 0 0 0 1572060.668 0 1842405.333 2734487.001 4217969.532 0 3043943.591 0 3487872.782 0 0 0 2236731.88 3531652.267 1720086.009 2769582.58 1704169.865 1410233.057 1189457.892 1773942.679 0 0 0 3195820.069 2214834.41 2485583.337 0 4009806.175 0 5660902.209 1103679.804 2788227.407 2051709.005 3331076.809 1298126.76 1581152.442 1650076.546 0 0 0 0 2898553.503 2103109.023 1903282.41 2237083.623 0 3340964.255 0 0 380882.8056 1129326.59 3532458.383 0 1437547.815 5703368.667 1651464.301 0 0 2028706.746 1545029.366 2340658.404 2395119.964 3143122.15 0 2003813.82 3297835.263 2831105.226 2540284.687 3705582.557 3068694.706 0 2664213.763 0 4617207.001 0 2094268.667 3433727.426 2421170.744 5117121.511 1791829.158 3117173.213 1546598.114 2105332.786 1487057.165 0 0 0 0 0 2019462.417 2179795.077 3531017.941 4416572.417 2694488.59 4272303.921 1697846.195 2589486.844 2738979.146 1857663.57 1570804.004 3398574.543 2186780.41 1312902.212 1984558.585 2056229.947 3559684.318 3687108.25 2034408.297 2814565.817 1555988.383 1817458.237 2142056.604 2656470.875 1856421.105 3047987.569 3680853.218 3166901.505 1759003.914 1850504.121 1723824.945 1244629.723 1618122.793 2772416.298 3309368.066 1289994.801 1017019.499 1375480.453 2040610.765 0 0 0 2363255.421 340.0271_28.5 C11219 Imazalil nitrate M-H2O-H Unique NA 340.0271 28.5 4 340.0855_54.9 0 0 0 0 758066.9534 684105.2412 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 611730.576 540481.3273 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 741743.0415 0 0 0 0 0 0 1095162.071 1126373.752 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 925213.35 945252.8572 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 791816.5919 802281.9932 0 0 0 0 0 0 906925.1787 998821.1809 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 929773.4066 955215.6078 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 752579.2528 772086.5154 0 0 0 0 0 0 718820.2511 724968.5594 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 717535.4508 705118.6213 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 682712.5448 636865.6876 0 0 0 0 340.0855_54.9 C07502 Topiramate M_[+1] Unique InChIKey=KJADKKWYZYXHBB-XBWDGYHZSA-N 340.0855 54.9 2 340.1392_25 0 0 1638833.693 0 3157361.702 4172077.301 2125448.263 134250.4357 0 0 2908368.833 4055339.219 170318.0331 870300.212 0 1868926.436 1688433.531 3212671.98 0 6135737.398 0 2848582.577 1863900.02 713724.6301 4632408.485 3636852.413 181717.7619 0 219978.2475 1309164.555 1361717.408 0 0 649114.4169 0 3498974.317 3545274.971 2665735.359 2248779.11 988460.2099 4874832.27 3898938.258 753710.7205 3051241.892 3267992.38 3216837.401 619954.4807 1203073.306 0 1961097.424 4414198.703 4277518.051 3106169.403 1733983.071 0 0 1228527.687 0 0 0 0 2499572.067 2397757.912 0 1067131.161 2923874.774 4744485.631 728941.5556 0 114942.6591 739649.1833 2569999.682 1718895.376 1848165.905 2141793.584 420620.5057 3118966.965 597553.2259 0 609708.941 2478285.399 0 1056765.395 8429470.97 302828.9732 0 0 601164.7268 1708814.184 1890411.078 1312087.409 2633737.014 3296428.98 2570525.863 4414918.855 3821305.736 2016983.451 4209382.106 3753837.51 2393058.903 2762280.207 2031218.729 0 0 0 747080.4821 6622922.273 0 0 0 0 0 3996333.945 0 204907.3496 0 1176391.921 0 0 4910981.351 3195122.475 3477542.085 1355812.373 1471300.442 0 6081515.603 650089.5323 3153469.861 268642.9478 0 763319.5573 3328487.783 0 597292.4703 3765705.734 1823261.705 1509837.809 2821819.993 2784258.759 3277313.582 3718306.395 2978697.046 1514723.303 3700829.972 2001345.746 1148754.227 3359558.604 0 3044321.994 2082234.323 1188495.646 3259069.273 824398.1168 1580187.386 9763788.016 1397240.438 1206352.664 1295815.052 3137595.745 0 2463280.062 2893303.14 1496769.464 1317181.886 1042745.038 1602290.288 2520379.442 2012691.402 1877272.864 1836362.288 2637410.358 2471549.942 1386284.939 4133415.307 1594725.969 1891488.13 1822012.741 5459098.583 1289500.85 2459252.155 1980846.745 1329229.363 1443921.444 2456893.113 1900112.616 1830559.266 1709216.759 0 0 2881014.219 0 340.1392_25 - - - - - 340.1392 25 4 340.2015_177.9 0 642272.434 648378.2094 572405.4591 1183074.299 1203912.476 3156598.063 938870.7912 613496.1516 316386.6873 780183.2227 1053628.671 1877046.409 661064.1888 607915.0383 960885.4705 378855.3681 792156.762 741122.6058 627606.6125 220055.3721 381159.3365 2282548.836 2364646.099 1167493.11 1171665.29 2002233.742 612680.4535 475612.8717 1226878.005 322566.6171 501258.3245 1210718.731 231698.0074 669737.4597 1064638.203 1104204.346 637900.5154 269501.588 570063.6161 573893.7294 847149.0074 239948.2794 439750.0625 1532204.253 1532504.458 513106.2797 528285.2016 359093.6263 502537.0203 580440.1911 674217.7204 768119.6543 762271.6656 1307409.678 1618061.699 627918.1815 346971.7329 369878.0246 1743355.615 713955.1555 715818.6405 1158739.64 1592491.855 339097.7254 580249.545 1584114.089 3487699.346 1249292.988 428661.6525 589101.0177 328500.3867 795867.0647 742803.7896 1001839.83 450148.7616 629844.9997 2186678.91 666445.4985 1581670.911 866886.9416 974681.8069 484391.3881 566898.1778 358464.4621 749860.6038 1090583.656 1099944.057 533444.6324 299194.5251 465404.328 2705385.293 717142.8231 715189.1852 548005.7945 544807.7868 461667.018 2589553.019 927935.1171 758040.396 827940.3495 872361.9761 1092951.265 587924.1291 568595.4085 596237.803 414938.6171 1586567.084 339346.4235 757887.3695 466658.119 384276.2349 526481.169 603226.7705 454868.8042 2778993.439 579290.6986 641756.3092 659447.4188 525781.1302 832137.156 824396.7602 530526.091 428335.8512 348671.8989 1021167.031 1420010.394 2788662.081 1338400.494 356242.1384 431268.4768 615377.5246 541864.8915 738527.2442 544772.3934 1075603.894 1251077.798 1025331.862 1147618.809 563584.3644 607369.3326 679860.4573 685268.9132 660841.2154 2453073.443 702733.8525 747673.4513 728799.2023 727030.115 706077.6666 2737764.465 1039155.926 586766.1156 751211.1478 679554.7447 429077.8016 634987.1323 1714662.548 829607.7736 1688868.299 456203.6475 424330.671 2054275.672 3777381.29 765781.4943 1605677.686 690828.6122 683461.3198 699643.2092 406157.363 1477562.296 424088.7363 684289.4439 675190.5976 1271322.815 482683.0594 603368.7609 942936.9407 578748.3251 541923.8166 528003.9683 668343.7516 576067.9187 1036911.336 1003985.514 574210.3771 607257.167 674554.4433 671608.1958 701937.5242 490008.5152 340.2015_177.9 C08152;C15090 Norethindrone acetate;Norethisterone acetate;17-Hydroxy-3-oxo-17alpha-pregna-14-diene-21-carboxylic acid gamma-lactone M_[-0];M_[-0] Multiple NA;NA 340.2015 177.9 2;2 340.209_253.3 0 0 0 0 66843.62577 352130.542 389340.0772 515701.9656 1128441.448 881430.7394 1050924.576 1128867.503 1400864.751 867385.6524 862842.087 991596.6988 1057785.66 1406894.598 839018.9108 1316359.408 1393846.505 904121.2472 1279035.378 2228621.82 2108334.287 2024033.07 1052999.906 1145127.279 796678.2961 1389206.555 989146.8815 1223521.432 1266251.267 1117260.569 1522826.423 1841548.541 1293838.34 966843.1385 592776.5139 633300.8689 830515.9177 1000309.957 612254.4183 1587441.313 1744501.889 1784099.543 1409168.837 794500.1351 1457909.488 1871863.567 1215403.579 0 927501.0729 736557.233 540642.796 557829.6874 974127.7972 638324.2871 904836.1063 844081.1451 892949.4634 1579182.251 2025775.473 860476.8035 963812.8004 757510.77 1891876.316 1969631.092 763405.0539 850775.0384 1168193.814 941366.1472 1843475.687 1977363.675 1040456.291 1164234.508 1051172.663 1583097.929 953507.5762 1275691.2 995175.9192 1041477.181 1233980.625 1043030.329 924567.3683 1017947.163 969602.7267 1739074.126 1136657.231 1114223.142 1028855.846 1111441.437 2035857.672 2014418.296 184003.5437 174955.6714 455987.3302 2375756.482 2433512.585 0 0 894168.3505 1426782.655 643743.0078 906097.7099 444479.0337 1079468.041 672906.0209 748600.3865 833450.4289 643375.6439 817800.9792 695396.2453 834575.4279 1087360.426 1084919.535 979582.3772 794736.8016 1014918.038 1073669.544 1984520.029 1805807.226 967219.6895 1295293.511 1317578.419 907568.0141 1108206.422 1723499.461 1643770.879 953540.2609 947343.8577 1371604.251 941223.8119 913053.4451 1325302.819 1449993.608 1179595.502 1351397.961 1251494.481 1314958.936 2062457.606 1972842.437 0 0 0 0 0 0 1291001.398 405086.0704 622786.3306 1197994.336 1024089.427 738710.6906 643857.5495 672087.4081 1163129.499 1568042.53 1755895.007 1107251.465 988451.053 953298.4354 1335573.348 2910744.931 1150030.984 1499966.934 1081234.043 1905300.994 1832820.351 1380641.113 784179.9482 845914.4677 624093.7329 884680.2273 896874.5815 1224371.264 871943.5519 1555993.961 822180.3352 663460.7109 788568.6678 854160.0823 841540.9098 1236328.863 1053945.958 1161459.091 1181215.618 319570.7671 1444112.809 344013.7076 0 340.209_253.3 - - - - - 340.209 253.3 4 340.2474_175.6 0 9266758.401 316467.8505 23792.67586 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 517903.2863 0 0 0 0 0 0 0 0 0 0 1172612.464 15072.53342 9123944.674 9127987.735 150533.6974 171901.2209 0 0 213250.309 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 0 315982.131 158425.3082 8306761.881 8061286.241 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 0 0 0 0 7233149.679 8454995.271 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 0 0 0 0 0 0 0 0 0 0 970417.7875 0 0 0 0 0 0 0 8291508.03 0 340.2474_175.6 - - - - - 340.2474 175.6 4 340.2834_190.4 0 148767.5528 286819.9114 299738.6804 475633.9111 530268.4802 236429.0794 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 101603.0718 0 0 0 275236.174 0 0 0 172598.3855 0 60205.80814 0 0 0 0 0 0 0 0 128532.5438 0 0 194433.6504 206535.3622 159574.9227 226373.9828 207911.4353 216251.9039 0 0 59274.11421 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252705.5775 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198850.7584 203751.1257 144339.7048 287979.341 141479.9372 111402.163 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 0 0 0 0 0 0 0 0 0 0 134558.1629 106561.827 218591.8204 478492.7779 262707.0698 246934.2929 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278431.8067 222444.5694 402270.7375 0 340.2834_190.4 - - - - - 340.2834 190.4 4 340.7336_31.1 12789822.65 13905683.59 15133910.85 12758741.01 4277211.419 4986610.52 10008610.52 12728356.39 6995624.75 9245177.579 9738565.619 6469529.334 8041710.745 8043140.328 10363130.44 10334701.9 13460687.86 9771265.149 10930355.88 8127310.606 8730956.946 6969079.197 8931773.222 9502186.519 5770125.748 6313915.034 9284760.742 11205596.33 10572462.27 6373553.232 9688668.155 10755960.86 6613453.432 8961617.303 11126018.72 4195583.997 4738497.447 7546299.321 11756184.18 8680836.909 10013674.76 8366935.791 7234339.826 7616807.631 3934751.687 4006279.948 8599146.308 8742557.954 14675334.92 21246136.18 16476264.78 14828514.07 8404219.983 8377580.409 6958364.064 10868401.82 9909334.35 11497380.29 10062131.25 6499168.279 7667554.013 7211837.003 7552807.998 8515206.555 7799569.092 8409412.171 8506692.425 7498533.934 9991085.09 8502230.823 9003376.127 9606233.229 7145713.472 6163069.597 9232520.181 8726952.156 9978925.875 7073035.256 6571516.817 7742239.378 8473326.63 7908470.424 5156976.414 8355036.165 8128216.196 7278596.367 9451630.775 8584590.601 8575617.405 6759290.983 7748531.038 8480630.197 6097540.728 6739877.866 13504463.34 11605552.01 17489300.81 22202545.84 12365048.1 14554953.43 7873580.295 7338650.771 5956537.547 8641969.412 6728404.636 9228277.035 7864180.909 10328250.76 6502850.388 4412044.797 9883634.588 8401499.442 5113910.655 8087501.533 8812808.417 10716063.02 7883187.283 10423940.89 9432276.716 8181434.314 8325011.271 8123713.584 6972613.031 7558584.565 10307333.56 7562872.693 9564310.223 9273636.247 6845324.63 9041724.178 8276748.473 8339395.012 8147806.849 8699849.958 6387082.019 7251010.936 8767851.118 9808010.055 7203108.911 8163726.404 5313010.162 8236551.786 13995335.68 13392002.45 17430441.12 16681880.73 11922064.1 14460873.39 8454560.59 8871207.242 7859388.777 7954422.158 10769589.77 8634378.002 8494818.103 7759427.904 8404199.052 6177471.562 8973933.214 8618723.274 5800512.881 7510483.903 5671898.507 5778966.751 5511586.642 9896079.051 8267501.639 7829276.898 7239420.613 9087965.312 9258790.949 6728624.29 8936554.167 8475258.286 6499083.324 6472384.177 9766489.009 7880783.551 7921029.154 8785746.936 5013615.425 8508127.727 8767914.44 7655107.876 7564000.689 7708367.779 7505565.155 15763305.01 13763955.8 20990185.62 9948502.882 340.7336_31.1 - - - - - 340.7336 31.1 4 340.7807_23.3 8488555.264 1856206.47 4892451.234 6286206.234 11404933.33 11258433.38 9672928.652 10268850.89 10203339.9 11253131.63 10864086.46 8790644.34 7703640.859 11805993.38 8503103.684 10489569.49 7816576.009 8121895.673 10007063.94 8963636.548 10164980.96 14689988.95 7416481.711 10860367.41 11653427.33 10091189.58 7842298.064 8300927.907 12142351.21 11369568.74 10698792.8 10338464.82 9956353.056 10963595.9 11894437.2 9285523.117 9184436.292 12911620.56 9263606.308 11205684.06 13603516.76 11766607.77 12082146.76 12634828.13 11568083.2 10729990.07 4494615.66 3570161.312 2487249.341 2063487.385 7243745.667 4523418.163 7278691.317 7736064.153 11806566.95 10549439.19 11921288.79 10662956 11784441.22 9805641.855 10065834.91 11260936.53 13944109.91 13279732.77 12661443.26 9603780.377 9668415.05 8903168.938 9847671.637 11362854.75 9755285.782 13929644.98 7994523.039 6807631.818 9875094.236 12454136.75 10040183.25 9004258.243 9638659.409 9531365.895 10587167.55 11118150.89 9824495.629 11724564.23 9979324.333 8953673.862 9794284.414 10813134.23 10249576.46 11782708.45 9926147.376 9368683.128 9197692.113 9411606.363 4123835.28 4863871.434 833576.8173 0 4769872.534 4166854.763 7056701.974 6092715.222 10842355.16 8530279.779 9047409.376 11172836.91 11750284.73 13077634.75 13579910.12 8206727.209 9335091.155 8786096.055 12868624.97 9420749.481 7964991.325 9180808.39 10317485.95 10038419.18 9745669.63 10566447.89 8769383.299 8245537.514 10247513.26 10256394.71 8859610.639 9263493.485 10211988.27 11038874.99 12893667.79 8770761.98 12301758.41 8316620.8 9898643.614 10035805.73 14372798.97 10378504 10838164.43 11136439.4 11814748.45 12906628.13 7648069.006 9780475.058 3969415.537 5481896.574 605750.2043 2665251.531 4972278.022 4711534.01 8116116.626 7194149.477 10973289.94 9450741.365 7762605.947 8721080.519 9898898.067 10519749.82 10758017.74 9992874.706 7928760.975 10226973.22 15105219.44 13585130.19 11358909.38 10680286.29 10479859.05 10347430.49 9095049.941 7657126.118 7682055.647 10963701.8 8863110.089 9572732.443 7200898.525 9786044.7 13142775.68 11322278.32 11334051.25 8585961.547 13465672.02 9736004.589 11068550.15 11175026.88 11476375.21 10500809.43 13865527.03 11504607.88 9670211.301 4602294.733 5184087.75 2489684.819 9937230.382 340.7807_23.3 - - - - - 340.7807 23.3 4 340.8622_33.6 0 3670979.834 1062020.221 1852226.795 0 0 0 0 0 0 0 0 4814913.061 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 3102679.492 2974309.235 5256984.602 5446645.399 2097609.538 3683714.373 1243857.522 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 0 0 4559503.214 3463861.194 4883316.308 5495601.477 3614240.894 2357634.556 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 2586890.999 2527614.246 5325953.06 5025890.01 2871901.553 3125958.204 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 679773.4409 0 0 0 0 0 0 0 0 0 0 0 0 0 1473308.134 0 0 0 0 0 0 0 0 3676306.094 4594320.437 5964974.325 0 340.8622_33.6 - - - - - 340.8622 33.6 4 340.8743_54.3 504234.8075 0 0 0 431297.9576 814263.4363 453047.432 291334.0461 355706.1547 490410.178 427674.3235 452817.016 185099.9097 500683.8661 262737.447 331144.0039 334428.5163 347483.8697 401985.4349 516735.9619 297302.1886 442327.9172 80670.42113 594614.5858 400442.2142 529127.7437 327591.3953 271980.4318 549302.6528 555075.0584 291856.2336 575732.1406 323592.6264 379332.9697 430395.3003 419164.7687 357072.9787 402239.1927 378272.2556 0 387733.3186 798268.8611 533875.1146 508709.914 481961.1449 1048108.716 88922.21673 0 0 0 0 0 437414.3408 577371.6224 541999.4722 430699.2456 536720.4404 311520.4444 543616.2661 519374.5639 455133.7979 465790.3066 513623.5065 783932.1367 505358.8066 385022.9049 516271.1021 359485.4712 311518.3182 482537.4335 357698.1528 533379.69 621411.1825 476865.8975 610941.9956 533070.5346 403166.3345 435782.238 535022.4241 357586.3125 572288.6299 565777.2286 0 438320.5449 366779.3294 133603.3771 295208.3465 411606.8745 328214.8405 0 469745.1154 542350.0894 292563.3023 640572.0185 0 0 0 0 0 0 488090.4662 409930.1982 503606.8216 579031.3725 319346.4367 647036.8438 417974.8296 273266.3847 717311.012 477546.8184 329545.3032 184031.6374 482571.1735 0 333497.0274 357782.2743 541451.0073 0 466723.1978 0 383857.2333 253848.1577 460846.9598 371687.5897 60413.47914 161900.2267 518151.6475 0 577294.1054 0 375302.5091 448948.116 170097.6068 370592.0267 574311.3184 144467.3339 0 479973.6481 603120.9974 523197.7384 205911.3915 655030.2266 0 0 0 0 0 0 438752.6412 320151.6321 480387.2798 447376.7904 401576.5705 445419.4424 460005.255 415829.7571 381210.3029 0 0 0 379745.8619 0 0 389022.4605 400028.1728 210809.9869 0 340267.753 456177.224 466267.7838 320607.7311 381198.485 348632.8921 361442.5653 522398.8619 536087.7413 440214.9894 362303.0598 294851.6165 308137.947 315276.9738 173405.9283 471994.8117 0 557924.8513 392675.1919 400809.6348 0 0 0 0 340.8743_54.3 C07557;C11058;C11059 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 M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;NA 340.8743 54.3 4;4;4 340.8747_153.2 188831.8009 0 0 0 183108.3736 225901.7977 208561.4405 411723.1462 219431.6243 181876.6998 357111.7803 136200.2264 121410.9975 338889.9581 254282.4139 211239.0584 221169.8662 254571.6637 220714.8083 432467.9032 395788.6527 209486.796 309924.7464 354015.3751 212018.4174 381801.9472 441736.393 241328.8086 240486.5096 353999.5258 274806.0427 249951.8965 180945.7056 326696.967 288826.8852 263669.0115 203160.1808 0 242443.5938 0 270341.111 0 145676.5859 159160.076 287858.2489 254803.9169 224643.6068 0 0 0 0 251559.22 348831.7403 308047.6976 366162.7382 214289.1144 361250.9541 265820.314 268158.5762 266097.6399 157877.9142 304831.6522 325748.8789 130066.4907 155678.4706 287296.2433 262397.6764 130116.9703 182984.0081 283875.1637 261224.4944 221071.7576 437158.4754 244395.1758 219099.6279 221037.1698 418642.2988 332132.0482 359804.8087 225407.701 417418.7931 128998.6303 212716.4586 245463.6595 163864.1024 164200.0095 99087.63177 278733.1056 237493.5006 0 353500.7863 130047.1714 195178.2452 331405.3921 0 0 0 0 0 0 178297.7657 313494.0485 101258.6675 248672.4139 195948.4941 250397.0874 113725.774 208273.931 239649.0384 315214.7364 126996.7014 114263.8286 388884.7429 0 396792.5156 0 380570.9834 0 185526.9011 0 372453.6049 336628.5864 146397.4662 198231.1502 0 157483.2034 290084.8672 0 0 0 243478.4656 307084.4952 312039.6705 261887.9055 115233.0516 160135.4324 0 384923.4288 183814.7279 186781.6373 253351.4965 550220.1549 0 0 0 0 0 0 329074.9848 148248.4916 243873.5858 245540.397 366111.1508 214919.755 155531.4055 380376.4546 165603.4028 0 0 62784.30713 194678.1545 0 0 140166.9468 272193.5699 213904.573 0 212773.212 423318.9729 128923.2816 187428.8297 254131.7064 394212.608 358553.2012 185981.3357 281579.9538 217630.5955 241874.0446 279292.534 353203.0454 323348.2356 174561.4264 427726.6572 0 187573.0654 245834.7959 322615.2022 0 0 0 0 340.8747_153.2 C13086 Propagermanium;Proxigermanium M-H Unique NA 340.8747 153.2 3 340.8857_141.1 0 1613475.591 612279.5121 614417.2497 0 471748.8903 678854.6293 900684.2682 500064.8198 442761.6105 508963.0206 502701.9362 489242.1921 811177.0859 492499.3979 750539.6143 654461.1376 784789.0557 761564.9699 578964.6695 821989.7921 331345.2628 583431.4631 572661.915 558381.9993 419276.2604 467718.6396 823430.7146 611070.4203 700458.2147 845802.5495 0 536322.3589 530954.5339 621585.1529 516659.24 351951.4136 1110543.7 570967.1693 0 659067.9887 0 500732.2014 303398.5758 488997.7942 290236.144 656473.8652 810278.2042 1820604.977 2317596.059 740430.318 925415.4662 636487.9201 849090.398 791314.5956 747661.5807 669917.6426 444788.6057 664348.5188 509429.2693 703298.2321 752148.8762 492074.4785 380118.1327 0 688601.725 500563.1307 695827.8946 507465.1412 404353.2136 460879.7155 585829.8348 737769.6375 712170.0629 505094.1667 509105.1102 529961.2378 548436.2047 404743.2829 514346.7795 477274.6121 460543.2732 147254.9672 622103.5884 322693.0032 325884.1121 289402.8907 508777.9553 310759.6372 0 375739.4394 387479.2687 512300.4134 458014.1139 535198.7128 492272.0597 1642774.579 1786894.863 703917.5653 1258149.598 431842.7671 544831.4172 402258.1138 386524.0672 461699.2254 513447.5271 677890.7358 571461.3797 577369.632 528951.2249 289215.264 460787.0249 378499.768 0 512117.6985 0 374925.0068 0 393823.284 0 704410.202 510681.0836 492821.6341 0 0 0 396207.1034 0 0 0 224606.9521 565016.9375 0 497022.9181 316168.6504 266500.4239 0 538289.7058 293449.7776 573404.8264 339630.6722 565078.3961 1214126.691 835909.9885 1365382.11 1759575.075 996431.8006 809167.9587 566216.1878 685034.2174 674543.857 726057.7212 663724.0573 661053.0589 478317.2537 698666.2975 596900.4702 0 0 348458.192 0 0 236732.305 711982.3 576254.0074 0 0 772937.5324 751425.4156 437895.0202 398012.7254 634356.2175 631136.7379 267340.5798 0 0 460699.923 477734.6019 447766.3679 0 372289.0876 0 525340.0993 0 201347.819 315774.9322 0 330909.8596 513145.3729 1062356.439 0 340.8857_141.1 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+Cl;M+Cl;M+Cl;M+Cl;M+Cl Multiple NA;NA;NA;NA;NA 340.8857 141.1 4;4;4;4;4 340.9149_28.3 15959287.97 22957050.59 8440446.066 8753249.797 19924629.81 18110798.6 9466471.692 34325737.47 14342446.96 19809361.3 38949474.17 29380277.65 16707766.1 21898924.14 32986477.86 47277965.05 61582564.46 35971330.93 39928605.27 29621235.93 43661107.48 20942945.34 18666257.55 19171235.12 19138165.54 18770868.09 12627692.16 36613665.12 27305041.99 13025269.51 12165526.3 14329233.34 30649950.13 31367979.46 18350004.04 11942825.17 30346956.04 21292998.98 12077463.77 12979413.31 16052233.16 19451421.23 41107955.11 26452874.18 18854306.94 19017562.11 8758498.492 8921545.82 27649193.97 39064711.23 9192462.173 9804925.79 13700275.13 13775341.74 25875773.67 60856891.19 36482558.2 21486361.53 19109725.48 36412433.37 28604752.72 15968319.01 29666120.12 19751413.14 20324743.41 15168807.46 20209395.2 31298409.51 19741866.68 16550124.74 14007323.94 19212681.79 13040792.03 12692203.94 15072995.21 37799128.43 26454115.35 17925482.5 19607966.9 13485014.46 15275312.67 18278789.97 29186389.32 21273744.4 32838344.25 18089396.4 17967766.79 12935505.88 18331653.69 25515120.82 24635223.99 57355583.31 24608703.76 25320192.61 11126998.46 8942411.811 36991864.77 23168762.54 13217256.51 12961457.62 14023912.17 13651905.79 27307078.9 19542657.32 24558837.16 14312953.95 15610742.57 15197481.32 19579739.61 19521345.63 44486813.19 37459726.68 17214146.44 40714498.24 15223351.27 27117077.14 30646440.42 20675960.27 18295177.26 21248858.97 14076259.58 13406435 21227529.78 27160167.56 70126552.79 44130654.27 13696534.37 22965616.41 30443313.9 58480853.69 22405225.93 28018440.39 24850366.54 13887394.66 22357578.58 19330135.19 23445247.85 18083300.81 21447540.68 16599649.08 18225698.16 17823520.96 13356276.19 12697119.52 23382717.33 24212722.78 11717880.14 12660980.81 11046232.61 11352948.01 29745839.86 9844507.596 11574387.04 12197900.21 20089390.92 16974389.5 11734457.46 30406688.41 53171441.97 22182808.18 20192993 28808181.05 23763489.57 29224497.03 24727810.63 24369252.36 39173913.04 10692972.01 11410802.58 25248593.17 60445420.94 21283352.53 19687420.98 47815893.24 38261509.33 18230927.28 37517642.11 24141948.4 22099531.92 38007101.33 19833531.73 24418228.81 23092909.79 22249405.48 17218623.03 18089209 17956588.27 10966030.45 10776626.93 22626498.61 26097940.4 340.9149_28.3 - - - - - 340.9149 28.3 4 340.9442_166.4 0 0 213809.2575 496666.9338 1394820.471 2154777.75 161205.167 111209.3676 166842.93 1669137.981 1857347.227 1188532.109 1823642.31 1920976.857 238486.3952 1285455.324 89619.44284 114523.9721 0 21722.7707 772144.4783 1516322.239 301258.7939 63513.1667 2422788.551 2468993.334 121766.5104 1759378.494 944887.243 1135606.195 137073.0928 209696.2241 1721192.373 185048.7293 1702296.965 988714.0235 927790.496 334606.4496 175504.2751 274607.3576 457229.6289 700010.311 838996.5981 1315685.061 1768994.98 917117.9677 442887.6496 268877.0932 0 0 0 1592644.311 1062920.217 1389825.481 1061624.572 1481955.675 1439266.483 1208147.782 1006428.015 1089039.602 1215734.964 976391.5824 934486.1439 0 0 382568.7466 366221.7628 387611.9559 486445.7807 351930.9492 517322.7477 541570.9315 328753.8667 537390.6254 569834.2394 1004435.508 633927.3897 415901.0735 617090.8825 704521.1353 275546.3743 465545.1109 1830301.031 329082.94 437125.2244 194211.9351 821962.0105 417178.6521 438159.3318 1524697.777 326750.1761 349065.2157 2773542.905 2053376.579 370115.1513 539896.3141 0 0 0 0 742407.2315 994951.2889 1846702.315 218534.3571 0 211029.0924 0 0 1567053.926 229465.5861 253522.2542 459033.8821 1818058.796 1413238.858 212866.5999 0 633257.9377 0 1145287.41 0 289539.4255 461051.5969 205822.6525 600482.4739 0 1762238.39 187268.0454 0 1703543.778 1108753.914 1732546.024 204049.6012 1405102.193 202304.8972 584987.6794 156796.1308 0 254390.2192 1510607.518 878024.0572 1881284.577 1894109.67 0 0 0 0 0 268171.9428 607206.3223 0 1604241.532 0 0 118910.4964 0 541538.2726 1084774.211 1420051.558 0 497717.1269 1839019.215 0 2391861.465 1711179.086 1223943.658 1444150.353 1489638.911 0 0 1039850.597 1181940.927 403906.2712 331310.1375 1193228.551 0 1230212.139 1235301.148 767987.5302 1138651.671 1071838.707 516838.0979 1027082.999 1033799.228 0 1088475.65 1475185.495 553763.088 0 0 0 0 340.9442_166.4 - - - - - 340.9442 166.4 4 340.9653_199.8 0 0 0 0 0 0 0 571795.7088 407555.6597 0 473388.9603 242672.2909 271872.0647 0 210309.8361 652262.8719 748944.0069 757424.1085 589785.7653 336971.6902 259273.0425 252088.6898 0 317344.6522 0 262306.7149 204683.1887 613315.3144 321477.8523 0 280390.5734 0 717855.143 336920.4807 186685.0077 0 462622.6486 0 758820.0606 0 571242.0058 0 935671.1957 860316.8613 0 0 285044.2397 0 167383.938 0 0 0 0 0 315246.6759 838479.5708 1032915.72 839020.8848 573575.5108 699183.7195 656785.8256 389701.8547 666885.7743 1156873.882 863891.562 699940.7348 623051.7038 522465.3005 307799.4865 162631.6147 177872.4437 159503.7172 373615.3943 309955.8123 264733.4224 190449.7513 215922.4228 274248.0925 333991.3912 174208.2699 228099.9274 155885.3398 370179.0578 200326.2133 377846.7571 0 0 0 174195.2179 0 265317.7851 791422.8041 571230.7327 0 0 0 0 0 0 0 0 0 104336.3747 106526.7651 386975.6362 299231.861 65042.72445 191340.2095 132108.8719 471129.2918 833513.8761 525028.2582 481322.7267 626026.6714 284920.225 806372.1545 0 0 370013.1561 0 621363.273 691514.4186 432737.5548 459813.7358 1289866.501 921246.3799 656544.5665 0 233124.1921 1203416.421 719066.2904 638262.2999 497167.6778 404732.9522 150206.8317 425019.6326 0 363194.4336 225961.2773 349959.416 679333.8942 654755.1423 0 0 292490.1591 0 0 0 0 91064.42411 123421.704 226875.9022 304099.6386 227992.3537 301265.9197 313485.2791 82909.90947 0 577678.0931 462687.3429 276268.6336 0 0 350478.1559 402017.8132 369622.9539 487446.398 485034.9356 499456.5651 670866.0388 1032831.379 790933.0905 1125755.813 1061114.59 796268.6903 442039.7083 910899.247 760105.4084 383838.9212 930084.3575 668437.4948 744741.7872 581857.6121 632400.8444 506830.338 616239.6276 742614.1066 311228.5757 204951.7047 286410.8739 110891.6878 340.9653_199.8 C18968 Carbophenothion M-H Unique NA 340.9653 199.8 3 341.0966_88.4 775772.8795 0 165205.5149 159889.1335 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191452.6918 165128.9471 0 0 305419.3651 300951.5041 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242541.1674 275290.6205 0 0 349485.972 280537.9883 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 524038.2456 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203674.3781 212972.4387 0 0 165056.4509 146968.9982 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277710.97 220454.874 0 1092122.329 341.0966_88.4 C01121 Streptidine 6-phosphate M-H Unique NA 341.0966 88.4 3 341.1074_139.9 962027.2298 669596.9735 663168.1096 385400.0827 407555.4849 555430.5217 704384.3625 537616.4739 651646.293 478234.9678 437758.1946 782346.7228 743234.8505 680461.0524 732297.1088 546454.825 557819.5736 546591.4577 584874.7419 659576.928 636091.08 691344.3787 661076.5606 689685.3018 672037.5893 515125.0741 781274.3346 603072.3117 635415.9959 773019.1079 679158.8837 712469.2143 713590.5526 604803.3882 712242.5228 1680416.825 695075.2821 579592.8796 399144.3781 463841.0137 213464.6278 478056.5136 540962.4296 357424.6042 386746.2114 415826.3947 342709.6228 484828.266 184023.2591 0 312413.4863 149360.6422 572153.2157 782384.9112 550010.6618 574428.2506 746247.9543 431758.796 799762.4842 730757.9887 936466.4783 751376.0173 598291.7719 804776.3757 1150008.308 1112749.784 829656.527 650117.655 688875.939 676117.2745 721805.6004 686154.7118 836573.9763 759767.2024 734976.8772 694031.2857 475709.7842 571551.2968 565794.8708 601439.8829 626722.1529 427419.8594 522876.463 573792.7519 532389.2151 738354.5905 576438.4244 552854.0357 430241.4064 711953.6918 655364.5067 438511.2843 698325.3091 370055.3996 391303.4702 423140.5272 374326.3369 450989.5646 297093.155 451492.7116 741816.4531 804902.3735 747518.5061 953667.6889 619590.8833 694357.3894 801995.6743 577629.8093 521269.3981 0 594094.6862 641147.7161 669398.873 698275.8242 716423.0202 684428.8183 797026.1564 758159.9384 623542.5961 654517.9463 686825.2545 817652.6697 645047.3143 641316.8271 499358.2276 469496.3307 713905.6111 539520.4047 454535.453 792450.1145 0 772478.6968 0 681560.211 347764.071 704616.2292 620397.0905 926821.7436 637402.9969 817378.4923 636837.0612 336780.2308 406952.0676 397710.8238 460276.435 319635.0223 420394.3965 478625.6135 836036.66 783413.8745 513937.6122 784014.9598 775792.5517 564716.3901 760633.3682 746147.7608 878971.5489 747153.2269 935631.8722 465912.3065 650077.5574 602855.9192 797589.9269 405668.9819 645293.5609 324081.2511 928475.6655 981992.2421 835361.5166 493515.6016 603908.7981 405882.9275 919746.214 496200.8934 384342.2086 642496.9861 169477.3288 485641.5408 687366.0061 310001.9837 438910.8804 402266.2278 553091.2278 692799.2844 535154.2779 515620.1808 622054.9916 504300.6551 410908.2985 519877.1501 559051.5333 341.1074_139.9 C00089;C00185;C00208;C00243;C00252;C00897;C01083;C01235;C01518;C01711;C01725;C01728;C01742;C01970;C01971;C02048;C02964;C04147;C04219;C05400;C05402;C06421;C06422;C07064;C08240;C08250;C15548;C18068;C19632;C19633;C19634;C19636;C19773;C20236 Sucrose;Cane sugar;Saccharose;1-alpha-D-Glucopyranosyl-2-beta-D-fructofuranoside;Cellobiose;1-beta-D-Glucopyranosyl-4-D-glucopyranose;Maltose;Malt sugar;alpha-D-Glucopyranosyl-(1-4)-D-glucopyranose;Lactose;1-beta-D-Galactopyranosyl-4-D-glucopyranose;beta-D-Gal-(1-4)-D-Glc;Milk sugar;Isomaltose;Brachiose;alpha-Maltose;alpha-Malt sugar;alphaalpha-Trehalose;alphaalpha-Trehalose;Trehalose;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;Nigerose;Sakebiose;3-O-alpha-D-Glucopyranosyl-D-glucose;Inulobiose;1-O-beta-D-Fructo-furanosyl-D-fructose;Levanbiose;Mannobiose;alpha-16-Mannobiose;alpha-D-Manp-(1-6)-D-Manp;Palatinose;Isomaltulose;6-O-alpha-D-Glucopyranosyl-D-fructofuranose;beta-Lactose;beta-D-Lactose;beta-Maltose;Laminaribiose;Laminariaceae;3-beta-D-Glucosyl-D-glucose;4-O-beta-D-Glucopyranosyl-D-mannose;alpha-D-Glucosyl-(13)-D-mannose;alpha-D-Aldosyl beta-D-fructoside;alpha-D-Aldosyl1 beta-D-fructoside;alpha-D-Aldosyl2 beta-D-fructoside;Epimelibiose;6-O-(alpha-D-Galactopyranosyl)-D-mannopyranose;Melibiose;6-O-(alpha-D-Galactopyranosyl)-D-glucopyranose;D-Gal-alpha1-6D-Glucose;alpha-Cellobiose;1-beta-D-Glucopyranosyl-4-alpha-D-glucopyranose;beta-Cellobiose;1-beta-D-Glucopyranosyl-4-beta-D-glucopyranose;Lactulose;Gentiobiose;Sophorose;alpha-Sophorose;2-O-beta-D-Glucopyranosyl-beta-D-glucopyranose;2-alpha-D-Glucosyl-D-glucose;beta-D-Fructofuranosyl-alpha-D-mannopyranoside;Mannosylfructose;Kojibiose;2-O-alpha-D-Glucopyranosyl-D-glucose;Maltulose;4-O-alpha-D-Glucopyranosyl-D-fructose;Melibiulose;6-O-alpha-D-Galactopyranosyl-D-fructose;Turanose;3-O-alpha-D-Glucopyranosyl-D-fructose;D-Turanose;3-O-alpha-D-Mannopyranosyl-alpha-D-mannopyranose;4-O-beta-D-Mannopyranosyl-D-glucopyranose M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;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;NA;InChIKey=GUBGYTABKSRVRQ-DKBJLJRDSA-N;InChIKey=GUBGYTABKSRVRQ-XLOQQCSPSA-N;InChIKey=DLRVVLDZNNYCBX-RTPHMHGBSA-N;InChIKey=GUBGYTABKSRVRQ-ASMJPISFSA-N;InChIKey=HDTRYLNUVZCQOY-LIZSDCNHSA-N;InChIKey=VCWMRQDBPZKXKG-SPBUTQSFSA-N;InChIKey=QIGJYVCQYDKYDW-OIRBJUEPNA-N;NA;NA;NA;NA;InChIKey=GUBGYTABKSRVRQ-DCSYEGIMSA-N;NA;NA;NA;InChIKey=QIGJYVCQYDKYDW-PGPOJXOFNA-N;NA;NA;InChIKey=DLRVVLDZNNYCBX-ABXHMFFYSA-N;NA;InChIKey=GUBGYTABKSRVRQ-QRZGKKJRSA-N;InChIKey=JCQLYHFGKNRPGE-FCVZTGTOSA-N;NA;NA;NA;NA;InChIKey=PZDOWFGHCNHPQD-OQPGPFOOSA-N;NA;NA;InChIKey=RULSWEULPANCDV-PIXUTMIVSA-N;NA;NA 341.1074 139.9 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;3 341.1559_123.3 0 134979.882 0 0 186278.2822 172200.2519 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181534.2563 142215.8351 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167693.36 155833.5201 106913.1959 0 0 0 0 0 228634.264 237442.9908 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374433.3806 214833.488 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158548.4223 166405.9609 0 0 0 0 130235.8105 0 254350.712 266100.0464 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160407.614 279878.8292 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211187.2952 149078.5127 0 87626.97371 0 0 0 197950.4026 268880.5116 258042.3541 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253979.4217 0 0 0 0 0 0 0 0 64329.43698 0 0 0 0 0 0 0 0 198252.269 204225.5205 0 0 0 0 341.1559_123.3 C17403 Penicillin K;Penicillin A M-H Unique NA 341.1559 123.3 3 341.1773_169.3 0 241312.2623 0 39580.92194 231096.8378 214206.4353 160571.7792 0 199033.4052 0 0 0 53202.21433 0 0 0 0 0 0 0 0 0 178481.0544 0 153609.6642 164680.8691 111383.4762 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148598.6632 119146.1599 146682.9646 0 129679.7777 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133236.9674 0 0 0 0 0 0 0 0 0 0 0 120877.9771 0 0 0 0 0 58614.96658 0 0 0 0 0 0 182751.0533 0 0 0 0 142015.0112 0 0 0 122684.6544 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134635.4548 0 124627.2734 0 0 0 0 0 398017.4561 0 158563.9422 0 0 0 0 0 0 0 0 0 0 0 158705.9617 0 0 0 175648.2983 193206.2439 0 0 0 0 0 0 0 194845.0261 207732.9567 0 0 0 0 166109.755 0 81970.61346 117781.3011 176377.9583 0 0 0 0 0 0 0 0 0 120090.4943 175850.4312 0 48103.14584 98098.76825 0 0 0 88807.89032 190536.0309 0 0 0 0 341.1773_169.3 C00762;C01780;C07369;C08510;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;Ruscopine;Cinerin II;Tricyclodehydroisohumulone;Aldosterone hemiacetal;11beta18-Epoxy-1821-dihydroxypregn-4-ene-320-dione M-H2O-H;M-H2O-H;M-H2O-H;M+Cl;M-H2O-H;M-H2O-H;M-H2O-H Multiple InChIKey=MFYSYFVPBJMHGN-ZPOLXVRWSA-N;InChIKey=PQSUYGKTWSAVDQ-SRPWZAMTSA-N;NA;NA;NA;InChIKey=MFJWBSPRMQOETE-UHFFFAOYNA-N;NA 341.1773 169.3 4;4;4;4;4;4;4 341.1936_177.1 0 214007.3295 0 0 353718.7359 238584.166 561367.2488 378335.7043 179932.8004 78964.24503 150706.926 296100.0266 556490.6235 140278.731 177536.0094 257514.402 162266.8039 215083.4184 196174.2039 174573.8982 93523.75999 56793.7547 518140.5779 553333.9338 298765.2318 349106.3553 446296.9593 71258.9338 117042.0543 0 0 139105.0053 281495.8628 0 247000.3839 220285.6154 182616.9423 0 112174.1156 171148.968 180190.617 176368.8855 61570.31104 246000.7365 548941.3226 411970.5205 208681.4361 259945.7654 0 0 121874.2987 103104.5382 158895.7377 288777.3062 336249.9311 423257.6522 118163.6161 87334.21684 98320.91403 433096.414 271217.2033 0 488079.9492 400214.8342 0 173080.6321 407962.3993 748110.7618 328680.8164 108601.4846 146763.9833 85673.47608 242197.5733 166494.2743 157266.3378 91389.00831 237317.3684 452557.1104 182827.7701 364329.0182 222320.4924 202037.5805 247116.9542 188012.9078 93133.85745 195439.0702 317430.2811 244622.645 172447.4207 101152.6161 0 411113.4255 210420.9155 110173.0001 134049.8663 0 0 658727.1418 324150.8021 126122.278 335346.5249 209255.732 268030.0345 260367.9524 141725.7617 187481.782 0 366474.435 0 132120.1648 152548.8923 151847.1021 0 138220.5518 145198.8 627680.783 237339.3093 157587.1172 291292.8571 0 271160.4077 142425.3074 124579.7861 140032.3875 125841.961 218057.2879 372144.1214 542423.0047 232136.9842 0 135266.0003 158153.4873 133686.3489 290587.5754 119831.6046 446676.0322 330283.6102 0 270652.146 189957.7495 181459.9535 0 194056.2639 0 713984.7624 152882.0865 200006.0491 127260.2272 184405.711 253525.9879 678595.0487 303345.2711 0 207239.6935 154145.7802 162427.9081 283495.3318 436401.6044 192481.6847 428275.5571 118153.0827 176634.5741 560658.5596 885565.9441 195693.0568 361114.2785 209213.2077 168058.2635 0 97035.45439 330675.8937 0 103333.5472 138681.2802 322494.7121 118045.8771 0 233838.7879 212075.3961 0 116229.3757 163097.2436 145866.8485 171374.0445 280336.4305 140836.4446 128436.0256 130526.334 112865.3855 0 0 341.1936_177.1 C08152;C15090 Norethindrone acetate;Norethisterone acetate;17-Hydroxy-3-oxo-17alpha-pregna-14-diene-21-carboxylic acid gamma-lactone M_[+1];M_[+1] Multiple NA;NA 341.1936 177.1 2;2 341.2059_179.3 0 0 3239262.723 0 0 0 469676.3917 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 383688.5991 397997.8562 376889.4532 0 403040.944 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378776.8002 0 2922206.969 0 4074754.189 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172219.3094 0 0 0 0 0 0 0 0 0 0 0 0 175138.6711 0 0 0 0 0 0 0 0 0 0 0 284190.2082 0 0 0 0 0 2954388.337 3034812.172 2760349.33 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 0 0 0 4828075.676 0 0 0 0 0 0 0 0 0 0 0 195382.9489 0 0 0 0 0 601452.2132 0 169059.7121 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 701812.885 455879.8735 2774634.575 0 341.2059_179.3 - - - - - 341.2059 179.3 4 341.2063_228.7 0 12070219.79 5299127.211 6769677.186 0 0 136731.974 0 432828.1659 0 0 264032.836 0 0 0 284334.8416 404755.6161 316403.4326 0 401316.0787 348689.5106 292657.3322 316278.8649 1106221.23 418814.0448 401753.5848 274448.4186 275038.9759 0 420161.5029 196269.012 392911.0494 0 285141.1138 418271.3397 140879.5472 0 0 0 213045.3968 366157.0944 284809.5662 148710.9827 1249539.93 0 527478.3614 4802609.415 2935740.799 7614238.317 6302092.57 0 9303982.021 0 0 0 0 205915.6196 0 169705.2586 0 0 734166.4223 1540737.809 418785.5387 366576.4325 0 946946.1148 0 102117.3651 0 304173.6605 142728.3716 573787.4867 613617.2473 0 295303.0308 520950.0245 677697.5016 251526.1263 204407.1776 0 315349.6978 902057.4208 0 0 226565.0175 0 1051764.64 224978.8385 282364.8833 0 603532.5425 587591.9386 604759.5379 0 0 8694077.237 6432602.293 8143249.878 7681322.232 0 0 0 0 0 0 294508.5529 0 0 200558.3355 0 0 0 10376.61863 171683.9233 499552.8326 0 133831.1853 0 0 493037.51 217337.8184 0 214121.2799 630837.0435 0 0 909059.0105 855811.4104 0 0 427904.0408 0 0 474150.8853 471629.0695 0 476987.6697 85652.71756 231313.599 523099.8887 416924.0221 4698709.985 8311413.435 0 6177163.056 5061654.318 5588646.625 0 0 0 0 881462.9033 0 0 0 229475.4386 368545.0057 796650.1583 133132.7089 92903.18267 0 0 251448.9145 0 175943.4815 219876.7657 263168.4769 313117.5941 0 102158.7185 0 0 390545.656 297466.1053 0 965195.4256 1191769.772 290923.5071 87492.74384 261570.4936 0 111284.0101 948370.9355 328517.7598 205759.7461 283597.9967 10632450.07 7443593.9 4720123.583 0 341.2063_228.7 - - - - - 341.2063 228.7 4 341.2209_286.9 5551789.626 1179035.415 0 548651.9916 206952.1677 813422.817 1299516.421 2543589.879 3397948.558 4016967.621 5016236.715 4648702.81 4711808.873 4071781.615 3947052.729 4099001.058 4065043.681 4267998.045 4452416.808 4664160.298 4141733.012 4511480.534 4035913.248 4924455.481 7206442.943 7136704.231 4587324.416 4327805.375 3835435.183 4055063.096 3838827.561 4664400.495 4295974.318 4595121.806 5381853.81 4049457.63 4307695.006 5016494.635 3684980.939 4014677.818 5176618.638 6820224.506 6658753.234 5341984.902 7727412.12 7938419.943 5647138.624 2380804.139 0 0 0 0 0 0 464798.1469 1175512.683 2128562.566 2547166.412 3550171.16 3238528.977 3361731.517 4044452.314 5179074.097 3506799.319 5440533.065 4995018.708 5980102.264 7883482.65 4279056.063 4954190.316 4770240.126 4566009.125 5549333.378 5387215.418 5214813.077 5173719.353 4317100.089 6943431.143 4749469.582 6181733.447 5208423.935 4646655.207 5465450.178 5129090.508 3874009.98 4335774.191 4291427.194 4472589.786 3893172.737 4862775.864 3972009.251 5369901.724 6712530.547 6726462.43 3673265.629 2500547.76 0 0 506387.2497 642617.9412 0 135213.8382 692152.2318 1172446.231 1868469.695 2814388.304 3153993.725 3575941.974 4623240.793 4481226.045 4501474.958 3900225.779 5888383.47 4616370.346 4697090.085 4741335.007 3944348.231 5083791.781 5079785.504 4909359.405 4830676.804 4972360.099 4866022.686 4945045.996 4512615.492 5450516.562 5206921.523 5993390.085 6248420.442 5022888.037 5706220.506 4923420.359 5159821.331 4789371.883 5987688.448 5528832.82 5865130.472 5142713.214 6305928.481 5565426.547 6408614.567 6413824.543 2614276.663 2423761.503 1068133.14 0 0 1069756.492 0 0 0 1451485.209 2229437.279 2381820.723 2740674.721 3809125.813 3642165.075 4855787.13 5483759.772 4792592.024 4871217.406 5019531.983 6006923.815 8615155.046 4982165.657 6201758.587 4838599.823 6144131.449 6177718.428 4005950.01 4233020.664 3870319.808 2524772.029 3802492.374 4111849.612 4739441.419 4158102.79 3626740.424 5415496.541 3723528.135 3834639.107 4185755.679 4525479.251 4597308.474 5786332.968 5749749.516 5849936.605 1772263.578 1615442.118 0 0 341.2209_286.9 - - - - - 341.2209 286.9 4 341.2317_182.4 0 4693110.138 2226825.384 2120043.377 0 0 0 0 509408.4163 0 0 399506.6345 327014.3263 318679.3428 0 0 0 0 0 0 221417.2659 0 245641.2485 0 0 0 209071.8999 0 0 522470.6535 0 0 0 0 0 562302.1879 0 0 0 0 0 0 0 0 0 0 2029163.864 2189167.114 3755487.143 2843777.251 2989032.154 2809967.218 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 85883.93069 0 88867.74794 0 0 0 0 0 0 3153009.115 2763591.529 2780644.395 3120340.466 2273446.339 2892208.289 0 249775.8297 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 798761.2705 0 0 0 0 0 0 0 0 0 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4198431.153 3714654.59 3961517.705 4547637.238 4984663.236 5122604.11 4357015.943 0 0 0 0 0 0 1819132.227 1929337.255 4951358.86 2177979.978 2603745.762 2615021.667 4339247.345 6432107.536 4284039.609 4589235.445 3416589.431 5195507.427 7011879.073 6669649.067 6417602.95 5216098.565 4394110.437 5091480.669 3569046.96 2102547.693 1815809.016 5817697.737 4226933.94 4502533.726 4253296.809 4934717.201 5794785.247 5705533.163 6040219.546 4085768.916 5973764.883 4240250.419 6353422.937 4395712.117 3851059.373 3283879.578 4711822.333 4764647.665 4587184.743 1057456.785 0 0 0 342.8809_27.8 - - - - - 342.8809 27.8 4 342.8836_140.4 0 0 0 0 400785.28 611177.2002 0 494857.0967 0 0 0 456388.921 417717.3874 0 0 0 607219.9484 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124118.241 0 0 0 0 0 0 0 0 0 0 0 0 0 0 556572.3956 0 0 0 0 0 0 0 0 0 0 494046.8207 522482.5855 386778.0662 425204.4741 396722.3927 171146.5441 425898.0782 410942.4194 249447.8945 170892.8039 404467.2568 194331.5318 487154.2376 515056.5049 525739.8943 415370.2208 160947.0479 598389.0578 570380.72 402648.3331 350717.5171 593711.0902 542438.9979 233651.391 349800.0499 300454.5245 513775.6532 182417.61 360963.4728 400873.7245 514661.9568 0 0 0 0 0 0 317599.389 33649.01047 528982.3384 52602.69469 385960.1613 635109.4951 533873.1312 329423.8567 679625.6171 478827.2039 448855.986 475105.331 541348.7457 386524.4435 633429.2918 631692.6256 340322.4027 372150.66 595300.9214 44190.42012 0 0 646418.5226 584644.6809 301418.6205 322928.8949 439948.882 522484.259 418902.2613 372963.656 425701.0141 531954.4329 487237.9197 658118.4603 495011.7828 566984.2734 607162.6269 353858.4227 487740.1967 452995.7881 513681.5939 535494.9665 0 0 0 0 0 0 25197.85069 719163.8163 567829.7778 321712.3626 535437.9418 514796.6383 644460.3471 618839.652 269069.8813 513638.259 153291.1298 655069.694 472275.6811 560446.8591 474208.9789 561928.7209 448069.6722 584019.0981 669543.2375 0 0 233008.578 370439.0661 441369.3057 0 240884.1178 270321.0269 0 239663.761 484046.2063 0 480335.5539 0 548386.8391 427836.4205 532841.4848 372487.1223 383041.2892 345586.492 0 0 0 0 342.8836_140.4 C14194;C14196 3355-Tetrachloro-44-biphenyldiol;2356-Tetrachloro-44-biphenyldiol M+Na-2H;M+Na-2H Multiple NA;NA 342.8836 140.4 4;4 342.8864_148.1 0 0 0 0 0 0 614104.9271 0 0 0 0 0 0 0 0 0 0 819475.474 0 0 0 0 0 457892.065 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 635422.7243 548144.609 0 769388.0089 631192.3003 716166.7935 676098.3762 759070.5989 644093.7688 0 0 0 652650.4775 343876.4127 411170.6898 380885.4764 605596.2484 494276.2461 496055.0739 743462.7188 759757.6593 511701.6469 0 0 0 435889.1797 454676.6752 0 0 461268.0633 0 0 0 531852.98 394460.0619 473230.4446 0 370300.0047 441427.4935 224545.934 0 0 0 0 0 0 0 693540.5113 553306.3295 0 581715.9333 607334.1336 0 0 0 0 173193.7677 0 0 0 0 0 0 455414.3421 0 0 153518.8749 797881.9117 705688.1618 0 0 242388.7726 324229.8702 222324.0029 500582.5852 0 317245.1348 184759.796 0 315412.6176 0 0 0 0 0 224187.0141 0 0 0 0 0 0 0 0 0 435640.2463 0 0 729460.9862 0 0 0 0 0 0 351590.9213 0 0 0 0 0 0 319009.6311 0 0 575449.1783 0 0 0 0 0 0 0 272297.6065 0 0 0 0 0 0 0 0 347837.2954 0 0 0 0 0 342.8864_148.1 C14194;C14196 3355-Tetrachloro-44-biphenyldiol;2356-Tetrachloro-44-biphenyldiol M+Na-2H;M+Na-2H Multiple NA;NA 342.8864 148.1 4;4 342.902_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 267893.603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 485682.1838 0 0 0 0 0 0 0 0 175965.5648 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230698.7325 0 0 0 0 0 0 0 0 0 0 0 174559.5784 227697.7339 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183154.2904 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209508.6788 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.902_82.1 - - - - - 342.902 82.1 4 342.9119_25.7 10587646.84 15337893.09 5164950.821 5052459.971 11822730.55 9879322.18 5099352.224 20886441.99 9341258.824 11700796.52 21207220.61 18046581.71 10159768.91 13049311.06 20187418.16 30098031.79 38050226.15 22901813.04 23078253.61 16814581.89 27750771.57 13554024.22 10085972.25 12909698.44 12056397.7 11559009.98 7367905.558 21437588.75 16059618.41 8073159.412 7854465.506 8621188.121 19895892.14 18150752.89 10727088.7 8185162.558 17883439.02 12764602.67 9658920.994 7232373.299 9090532.922 12307013.49 27614482.86 15344751.25 10811251.93 11310650.78 5327323.018 5201278.305 18160600.78 24848967.91 6425213.183 5490437.124 7816709.419 7535394.086 15042029.45 37384729.99 23292259.48 14044525.18 11664991.29 21946282.4 17745372.31 9555705.623 18940565.23 10782987.82 13844627.36 8910627.644 12170309.65 18850133.28 12308380.75 10125340.03 8719787.983 12170470.74 7995004.012 7802159.995 7541422.691 21815778.84 16501651.97 10866229.05 11488896.08 7347244.544 9840243.23 10988261.84 17944826.56 13668820.96 19895933.12 12210785.13 11260725.56 8595383.79 9974773.915 17580508.17 16177551.89 34851750.59 15478275.15 15033494.82 5014601.339 5108372.925 23192709.54 14403548.52 7747094.325 8207614.455 8249864.449 8265621.63 16505394.95 12021788.44 14685756.8 8353208.497 9639746.531 9385337.01 12032761.45 12904006.21 26217354.69 23175361.44 10349517.23 24714586.08 10111612.43 16860171.16 18928630.6 13003222.44 11875947.98 13641924.06 8551031.577 7953272.002 13411214.87 15754144.91 44877324.67 26071469.77 8503042.885 14839643.64 19094688.63 36662014.8 13546554.06 17469396.08 15590423.7 8352504.661 13391663.2 12189342.06 14670050.1 11368098.79 13160756.32 9575060.201 10796377.37 10561874.7 7819569.571 7495689.042 14098338.98 14970981.49 7082087.567 6772714.303 7251594.762 6708412.267 16921363.46 6184149.679 7505190.634 6804512.976 12869506.02 10289028.56 6497730.258 18043037.18 34377022.32 15067759.01 12676502.91 19625242.71 14127639.45 18384030.71 14430970.84 15052191.95 24071915.71 6332186.562 6443832.405 15375559.74 38305958.53 12986906.45 12376140.81 26105971.57 22373901.99 10699280.74 23552252.55 14870608.43 13836687.87 23655411.29 12157662.63 14676568.72 13929478.29 13768391.67 10571635.95 10661787.32 10589544.54 6682712.341 6745460.792 14503110.67 16322448.17 342.9119_25.7 - - - - - 342.9119 25.7 4 342.996_34.9 0 5736208.024 7257806.77 8136675.94 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 3420436.703 4625849.115 6015792.136 4763644.838 6991952.414 5780191.119 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 624176.8077 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2876147.34 3911997.273 3451926.756 2865591.959 5768226.634 5807251.025 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 3958295.424 0 0 0 0 0 0 0 0 0 0 0 0 3499000.733 3147174.443 2500531.018 3807993.454 4526252.533 6362759.413 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 4604710.814 4828148.719 4606913.129 0 342.996_34.9 C11025 Coumaphos M-H2O-H Unique NA 342.996 34.9 4 343.0013_33.9 0 13193892.77 9470101.704 7115632.206 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 0 0 0 10625269.84 4669758.619 4763149.099 9496645.697 7886627.914 6947181.209 0 0 2216716.704 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1907108.361 0 0 0 0 0 0 14220712.87 7898681.21 9729108.094 9306289.224 6533796.346 5620196.211 0 0 0 0 0 0 0 0 0 0 0 0 0 2224931.168 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1201311.744 0 0 0 0 0 0 0 0 0 14917192.54 7415444.928 6361408.232 6441917.773 4847687.783 5044460.687 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 14232381.96 6488267.723 6969706.454 0 343.0013_33.9 C14510;C19016 Fensulfothion;Sulprofos M+Cl;M+Na-2H Multiple NA;NA 343.0013 33.9 4;4 343.0527_43.2 0 0 0 0 0 0 0 0 277160.8736 297402.8712 0 0 0 0 0 413102.8998 0 0 0 0 0 923389.1226 0 0 0 0 262484.4173 0 0 0 793500.6419 0 341454.6564 0 0 811199.4263 749632.3092 734224.6195 316367.5293 0 2013305.576 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 450168.4937 607996.556 522446.0228 0 427589.0778 0 479227.2574 646782.0458 0 0 0 0 0 0 261886.4692 416487.9835 0 0 548073.9308 147294.293 0 0 616993.6528 0 0 887310.8926 0 334757.2322 714185.8681 0 0 0 0 0 0 0 0 0 0 0 0 213340.0966 0 878489.0344 602554.4935 1616815.79 506811.4851 0 423220.8336 0 0 394405.8822 0 0 0 0 0 761251.3927 0 0 0 0 0 0 0 306408.2972 0 0 0 606450.7195 246329.2172 0 404926.5112 0 958345.9458 0 191124.4488 0 1541692.633 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 520164.5551 0 0 0 401628.9269 0 533579.0295 0 296949.3676 369900.3622 0 0 0 0 997348.2375 0 420607.0754 179479.1903 0 0 0 0 775344.9353 0 0 448477.9372 632707.4126 443455.4247 385215.3593 803303.6994 0 0 0 0 0 0 343.0527_43.2 C06817;C07458;C17934 Alprazolam;Sulfanilamide;Sulfamine;Prontosil album;Clobenpropit M+Cl;2M-H;M+Cl Multiple InChIKey=VREFGVBLTWBCJP-UHFFFAOYSA-N;InChIKey=FDDDEECHVMSUSB-UHFFFAOYSA-N;NA 343.0527 43.2 4;4;4 343.0895_30 0 2264922.535 0 0 831381.5652 836814.14 1686206.664 696544.1538 6139813.076 5330066.428 1050257.521 902680.8115 1296270.267 933082.1202 690475.5391 11335822.35 1684357.083 3046983.706 783573.3294 831212.0152 3676199.077 6444194.685 5063928.193 796695.7077 812058.6326 779724.0297 4990989.256 2531767.481 907531.9422 809827.7919 6705594.317 742651.7337 6481909.39 768329.6051 4326140.793 4172911.912 9870131.187 6618099.258 5918614.073 803398.5423 9310653.929 943986.0935 931245.8851 946198.129 707663.4768 742459.4356 0 0 2578487.746 2651528.996 0 0 0 0 258285.2355 244551.0716 332547.406 6479194.296 249855.6983 810944.1352 5380123.714 5112476.258 10064997.42 5150985.011 366065.5846 5129127.121 227604.8087 7366491.896 3819332.426 471819.34 3047858.652 214503.3048 0 0 2455278.631 7552525.14 5471742.498 0 224195.776 4003187.255 331356.6954 238317.5172 402526.9223 5245999.815 280892.6876 1081739.492 7341617.973 3675845.072 4985360.851 7028773.397 0 305753.1637 221170.6336 503828.4176 0 0 2584992.78 1042137.479 0 0 0 0 5952400.534 0 7544124.474 4355399.123 4866123.577 2425898.048 0 2881730.177 0 0 3434877.498 0 3308372.533 5790214.566 0 0 6502788.767 0 0 0 7219645.122 2309910.415 0 7257485.857 2653124.792 3975690.761 10340743.62 0 4798542.454 5764310.725 6086126.369 2876193.345 74104.01715 5529331.454 0 4044904.77 2969372.01 4141872.443 0 0 0 0 1018055.781 1090105.746 0 0 0 0 0 0 2399921.303 0 23152.46691 5507172.366 0 5220264.85 1456442.346 5323753.095 50281.51157 5392778.29 0 4101621.762 4779957.189 0 4866166.576 0 0 5593019.428 2172695.846 7789490.637 6112559.005 53274.09375 191426.6432 133424.5912 0 10147130.17 7949044.848 4130874.015 6256375.258 4850939.073 4502542.982 5074974.78 4132036.926 0 0 0 0 1253003.627 23735.45516 343.0895_30 - - - - - 343.0895 30 4 343.1098_179.3 0 835125.4231 507942.6926 307337.1577 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 450294.9915 471641.4952 1054318.647 740296.2367 569692.6157 512709.0618 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 545857.4351 524176.1127 573644.2171 783789.4505 539981.9056 506025.1559 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 436916.8085 395882.7841 678476.5969 816937.9125 519281.4114 486812.5756 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335743.2182 855500.4542 0 343.1098_179.3 C20351 2-Deamino-2-hydroxy-6-dehydroparomamine M+Na-2H Unique NA 343.1098 179.3 4 343.1683_205.4 0 0 0 0 0 0 0 135099.6201 0 87976.23417 56477.61006 0 257557.3839 80002.8012 111606.2448 0 53029.66571 0 57824.23211 0 0 145806.7452 0 98055.6755 36939.0121 85869.48591 74444.90234 0 182664.2344 32070.45548 129827.0769 73312.85194 0 0 109692.1177 487244.244 89919.71067 80827.05227 0 78619.18404 695399.9495 384445.9289 52491.7568 79418.03181 0 0 0 0 0 0 0 0 0 0 0 0 55653.11695 1068865.096 67932.49457 0 0 46664.93706 0 0 0 0 0 0 104050.3031 0 0 105171.3563 75705.08309 53473.33046 56638.24216 53042.02952 117294.8166 0 63069.42362 112852.9342 0 100151.6625 215327.3566 0 0 51795.39578 0 0 271357.9109 315039.0071 0 0 38601.67898 0 0 0 0 0 0 0 0 0 771299.6451 0 0 0 200438.7115 0 91801.96173 0 91415.25156 87443.82013 0 0 0 0 0 84179.19007 0 0 80148.14165 0 0 0 0 72337.21638 673257.2136 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139068.1275 0 0 0 0 0 593460.2543 85506.13391 0 339414.6079 0 0 0 0 0 0 0 0 103254.7811 0 387959.0579 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.1683_205.4 C07805;C15066 Formoterol;alphaalpha-Diethyl-44-bis(2-propynyloxy)stilbene M-H;M-H Multiple InChIKey=BPZSYCZIITTYBL-UHFFFAOYSA-N;NA 343.1683 205.4 3;3 343.1737_57.5 0 0 0 0 0 0 0 0 0 0 0 263469.1216 0 0 0 0 0 0 0 0 0 0 0 0 0 0 711420.1449 740188.5619 0 104334.7983 1230760.148 0 0 0 0 836510.1698 0 862441.6048 311382.0239 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1291466.083 0 0 0 90800.15335 30282.33849 739604.2052 0 0 0 0 0 822845.9358 0 1253207.421 0 0 0 0 1339782.249 0 0 0 0 0 0 0 0 0 1471253.518 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 488841.9816 0 0 0 760342.1548 0 0 0 794881.7767 0 0 1918251.436 0 244309.7233 0 2243097.631 514527.9255 0 0 0 857344.7645 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226486.6574 0 0 0 0 0 0 0 0 0 0 0 0 0 2229696.685 0 0 0 0 323945.6412 0 1847235.485 0 890732.0002 0 0 538839.024 0 0 788556.3009 0 0 0 368584.8049 0 0 0 0 0 0 343.1737_57.5 C15066 alphaalpha-Diethyl-44-bis(2-propynyloxy)stilbene M-H Unique NA 343.1737 57.5 3 343.1893_176.9 0 3110983.231 5273913.596 5846375.981 0 0 0 0 0 175239.7295 0 0 0 0 0 0 0 0 0 193783.0834 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5178579.01 5399630.704 2810542.013 1593751.505 5599434.496 5616302.987 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 5260684.497 5369723.561 1794708.896 1264579.653 5319515.498 5310227.3 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 4896976.272 4878134.217 1234373.777 2895017.725 5618510.182 5597396.509 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1508610.856 1502138.122 1049366.364 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6385238.107 5956425.437 3023684.373 1040426.905 343.1893_176.9 C05490;C14478;C15135;C15208 11-Dehydrocorticosterone;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 M-H;M-H;M-H;M-H Multiple InChIKey=FUFLCEKSBBHCMO-IWBQTIMDSA-N;NA;NA;NA 343.1893 176.9 2;2;2;2 343.2109_190.9 428343.5402 929288.998 338228.4056 453956.4397 964598.9652 385210.373 1046686.744 1316007.316 1015859.653 971233.2441 787489.3326 727000.2128 885474.2607 1034346.229 768116.3557 1087500.817 686271.2232 256948.6972 723748.7994 702619.2264 1003868.251 343475.6849 1092630.825 597701.326 792168.7119 994966.4238 207544.77 1005269.882 1011660.389 1158537.391 598201.9243 505470.8031 383796.5877 787070.8918 789138.336 705248.9435 967634.5181 707152.5228 631416.5362 263063.4702 516860.3164 451866.0364 263520.4013 448615.5233 664806.0423 392119.936 241286.3157 316851.9098 317349.8071 392371.7919 213363.5551 201187.3621 628018.0131 478584.2276 751785.1998 921577.4037 782616.595 1244071.744 1024254.828 918529.0072 1089515.371 1182376.926 620122.556 557952.8308 712745.2781 980984.6521 925222.6682 648558.4189 776264.0015 0 760505.5396 965006.6599 935512.3849 1055290.694 554153.5769 782496.9669 606294.6886 1193270.51 740898.615 813386.4792 599378.5278 607837.3401 731858.2064 834135.598 554910.3733 635894.3806 660524.2022 832826.4759 446696.7535 817444.079 1028286.975 1038031.366 718440.3411 881609.3034 371639.6417 396916.3885 532458.4626 279090.5768 549904.9171 510451.7777 985621.7107 444416.4903 855898.1096 648061.1091 387480.3175 447693.5563 783507.1211 855939.4846 451885.9379 703378.1698 952811.7862 651442.457 122897.1313 779380.1795 686813.4073 917147.4114 451313.4435 815257.762 491807.7121 589186.2237 1089770.94 435635.2874 619456.232 513256.4092 1192668.365 365839.9446 249270.2046 1064139.571 447128.6614 706529.4222 492593.4142 585908.3133 1000676.709 1120759.944 732879.3638 1364952.027 434852.9628 740086.207 853057.1695 703454.1647 780900.0761 777694.3608 388336.9481 633174.1437 454599.7978 547793.9246 754446.6398 445415.0304 875349.4151 530341.2128 1008546.938 670978.3851 1329072.051 986663.5669 811285.9121 1317374.03 1009037.022 818262.2572 922009.499 782222.1525 1089517.378 0 1060640.362 1119967.022 1050309.74 1263656.315 725378.1406 709413.9274 924580.5421 517667.5272 557747.7409 636701.9179 460002.1275 296057.3083 612179.2523 533010.8414 554684.4813 832228.6923 0 531549.122 600740.4921 714679.7195 717373.2835 409331.5576 769418.8365 336955.118 617592.9226 476902.4288 747031.8738 399512.3484 103624.6015 343.2109_190.9 - - - - - 343.2109 190.9 4 343.2109_74.3 318915.3095 2466374.871 8689410.957 2853782.081 118636.3981 154006.3984 88356.25177 168188.8326 86982.01285 51055.82454 21515.0981 124369.7277 208075.6665 25642.86456 163928.5717 118961.2619 103416.3714 49826.34359 51480.96092 65328.43193 157565.4728 68187.28172 103664.7684 180641.6254 232280.3061 156870.2979 94395.44872 91697.7083 141262.1659 4701843.194 52511.33954 115656.8365 177029.6494 64425.49805 86244.03573 3227105.687 264672.428 80949.06791 0 0 177068.484 62705.47512 110346.9601 157902.3597 47909.14203 50915.8758 8528028.538 5848061.614 2354321.137 3047052.401 3926281.444 11452489.98 210716.9908 223628.8262 197602.988 248385.9037 437935.4501 286936.0899 196210.6807 291520.1545 249060.1961 367865.6081 434848.7878 327939.1597 431460.4789 408682.1545 238000.358 267052.6897 226989.4574 299869.1849 238492.1382 364476.0959 266716.5463 333252.872 304433.5944 368816.2761 346074.8552 277350.3888 187917.4067 340081.2349 275910.7487 225270.2326 369714.3965 264694.8728 352098.5599 290116.2145 394254.8662 437060.595 352842.6481 347502.8627 291584.7357 285705.8373 324510.3372 371568.8007 350146.6823 3779507.943 3689516.193 4163660.789 4433642.708 584993.8863 402872.1467 308842.7854 361424.1507 210336.78 220510.8322 196078.763 192683.0039 488906.0114 426801.668 230410.2124 602690.8978 412361.045 379486.8828 197088.9453 246455.123 386686.8482 354413.4038 220958.4457 358806.1202 431200.997 229749.9824 244024.785 485340.8713 304630.1316 461219.0796 215520.9586 385292.6338 309580.839 514723.1393 465635.1941 241084.7779 268855.6372 315210.0879 409034.4626 357364.0925 509050.655 453785.643 429561.1037 329289.5682 244773.0117 308474.5215 448257.1072 4333927.128 8240008.836 3893800.948 2569507.275 5872270.896 8781310.315 205009.4581 163531.3836 20473.33328 43472.65799 169566.4341 82121.91085 68351.74685 179905.4832 1436651.082 2461338.949 36151.30728 55695.62617 194123.5151 46933.37685 219734.2196 187337.6323 267179.8269 261728.7187 124467.3292 107695.7403 87429.50059 151950.5268 204586.693 61560.8435 99065.41036 116939.2702 66494.83487 115080.9732 60333.05869 125823.2246 0 0 193589.259 312549.0029 86069.4502 0 253244.1578 94250.87351 160157.226 2900953.772 5958669.413 2634135.29 614099.6673 343.2109_74.3 - - - - - 343.2109 74.3 4 343.2181_287.8 915750.7806 0 0 0 0 212098.1474 228348.5829 517904.5232 799201.2752 1021036.654 1376651.618 1479717.841 1610089.807 1254452.613 1018002.233 1075331.529 1111690.349 1089524.831 1168895.358 1275154.644 1142080.699 1251502.061 1340709.783 1357138.228 2147039.442 2400080.279 1097457.976 1065545.195 963087.2705 990592.0753 869804.351 1109576.797 844830.7562 998334.5802 1360884.352 1043838.764 1048980 1324615.464 1041833.331 984677.8349 1534410.165 1873624.639 1544142.608 1408221.515 2786624.17 2537405.578 2171219.487 0 0 0 0 0 0 0 2887589.464 468365.8081 373588.7544 456614.4919 933411.108 899671.315 769551.5819 769140.618 1103129.416 1056558.89 823350.9114 1123225.04 1485134.332 1936345.901 1081959.259 1089352.787 1418358.649 1305508.313 1409794.638 1358824.506 1527741.689 1342356.233 1007385.027 1650736.634 1321819.503 1521875.265 1313411.726 1338574.771 1373738.078 1381948.015 1255274.775 1462829.778 1263374.753 1400654.937 1358231.41 1474592.769 1268527.085 1390056.06 1863236.364 2056383.009 1776996.151 478089.4762 0 0 0 0 0 0 0 0 2285712.933 672027.3873 865764.967 774724.4712 1027360.144 1216672.273 1131424.119 921172.3797 1291353.43 1143732.328 1260287.2 1261587.69 1039802.187 1314109.941 1191423.5 1034924.661 1204608.336 1130961.034 1266693.318 1269796.947 1004682.763 1217506.238 1157996.777 1514384.032 1474564.265 1254271.229 1326026.628 1296706.082 1012623.321 1125127.407 1577230.729 1131249 1242345.942 1523304.774 1753149.187 1314602.27 1716086.597 1524012.819 491970.0683 673410.7921 0 0 0 0 0 0 0 0 835430.839 2063912.407 887513.9758 983427.1201 1087968.355 1236226.576 1225480.356 1080369.412 1213727.325 1286010.219 1211243.009 1668790.812 1276310.166 1283735.722 1059610.405 1229709.702 1285053.935 1013087.327 991596.4816 918433.8923 2622970.111 924353.7542 1010676.674 1354385.541 905910.995 1179802.403 1443443.947 865052.3535 0 1293246.699 1157061.687 1254249.167 1304278.794 1301422.975 1179597.903 0 0 0 0 343.2181_287.8 - - - - - 343.2181 287.8 4 343.226_180.5 18177720.14 156657175 97832962.58 98496384.74 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 17857250.11 0 0 0 0 0 0 0 0 0 0 89153909.54 89660385.24 165949803.8 125398568.9 103451662.8 105233185.3 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 101422604.7 95602652.71 122638466.1 129168484.1 86787054.89 89499247.95 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 76532450.03 80262631.38 130606343.3 140060161.9 95354994.89 95785843.36 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 93205648.22 99873889.41 153872295.8 2949221.824 343.226_180.5 C07119;C08158;C11804;C14643;C14934;C14954;C14964;C15001;C15064;C15273 Medroxyprogesterone;Testosterone propionate;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 M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=FRQMUZJSZHZSGN-HBNHAYAOSA-N;InChIKey=PDMMFKSKQVNJMI-BLQWBTBKSA-N;NA;InChIKey=GZENKSODFLBBHQ-ILSZZQPISA-N;NA;NA;NA;NA;NA;NA 343.226 180.5 2;2;2;2;2;2;2;2;2;2 343.247_206.8 1649488.453 1475468.35 5138504.181 4852688.241 102545.6891 111431.2597 355859.0508 133579.7213 551934.4422 253572.5286 226385.2464 0 317815.7034 378432.8821 103638.8012 262633.0276 288771.8052 262119.9652 400086.2461 503604.8792 469281.767 326721.6747 391010.675 289910.5906 393525.7464 519150.3649 610688.4585 467189.325 505553.9073 1757504.375 383216.0851 387237.1544 356532.8828 284344.8533 503631.6741 2202970.409 294664.2582 290585.6406 179619.2296 148936.5766 193534.6384 218382.3867 230158.4624 227742.9587 166632.5093 165318.6433 6643235.765 5785671.632 1702957.775 1261084.074 6060434.817 5835804.918 252492.6999 603271.4057 173357.1937 198026.2908 390612.1672 319700.6586 543952.1914 390319.3838 370318.4131 657045.1084 833758.9043 748598.4938 462784.575 460247.6547 545939.258 527688.875 413012.5143 361922.6063 567561.7985 380973.1568 480599.6437 404827.2864 427547.604 407120.3278 484054.4885 452083.179 323502.3392 366571.7501 344833.0615 338744.1309 396366.1664 329737.9832 355427.4789 457137.7153 256908.9039 441072.9125 415384.8646 295082.0747 270672.6218 268173.0233 412250.1513 459932.9929 5972994.878 5611314.976 1351226.629 1333176.887 5708204.468 5860792.66 268863.3727 336136.3331 244383.1413 292948.6868 448436.4121 437905.2879 542225.1837 237430.592 245276.0479 258409.8421 416460.0895 342715.5834 278594.6256 276744.3441 539395.1371 511624.7015 284047.8023 475448.0895 629329.1235 310000.7696 313156.2465 412196.2968 317291.8746 696256.0006 602988.7667 509085.3418 549510.8841 453190.8596 599274.6924 595327.065 320261.281 399685.9543 403979.086 436087.8197 494911.9464 347096.5388 476130.0261 568382.7514 487227.0824 305717.2889 0 355102.7797 5567959.078 5771102.07 1183678.16 1292687.679 5489417.583 5245330.345 155571.7799 71119.61971 188736.9547 270099.4802 485528.1785 404692.3453 333203.2247 286363.7129 1134819.149 1317888.391 986489.9032 385324.5775 367669.7889 164190.4128 409376.805 885045.6002 507417.8651 203390.7665 467206.5062 204969.1484 171016.5626 121544.7757 217340.7398 375703.4153 331721.6376 318751.8173 103071.0458 301213.8266 245852.8157 770341.9402 0 315385.5293 509612.2753 174391.6655 125139.4044 182422.4101 150032.2715 253909.8355 314368.0824 5487812.587 5737131.149 1458032.631 1206018.733 343.247_206.8 - - - - - 343.247 206.8 4 343.2666_181.3 184909.018 3457140.911 0 182699.9511 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18921.37039 0 0 0 0 0 0 0 0 0 261318.2868 279033.589 12272.66469 123802.9622 0 0 230637.5043 0 0 0 0 0 0 0 0 0 0 177955.9612 0 3133728.757 3135427.122 0 306074.5966 0 0 0 0 0 0 0 0 0 0 106841.4874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230218.7561 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265202.224 259201.9144 2975010.121 3558560.497 221505.7561 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314442.3261 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213462.0002 230550.4287 2817581.294 3262715.177 177530.242 183710.7853 0 0 0 0 0 0 0 0 306982.4875 310473.3639 0 0 0 0 0 355022.7316 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 908591.4078 0 0 0 0 0 192270.7582 190005.895 3177919.304 238995.7558 343.2666_181.3 C19658 Cardanolide M-H Unique NA 343.2666 181.3 3 343.2837_287.9 15549844.77 7381041.795 8339880.178 6842439.432 1870832.547 1903035.125 1240180.477 1218481.598 1282830.897 1328029.113 1454906.661 1423445.305 1644897.729 1126843.476 989380.4836 977775.9603 1076861.363 1230435.328 1228574.119 1484896.989 1237026.208 1148488.945 1641342.271 1530022.836 2190110.746 2192746.812 1414000.232 1204631.801 888726.2025 1022959.295 979060.4592 1839033.198 1137112.333 1380846.257 1865631.968 1517709.301 1217011.998 1435828.967 1157144.278 1449358.506 1310628.75 1385825.856 1168523.336 1059789.004 2053841.536 2227055.634 6783742.459 5692933.992 4015203.702 4285012.773 10414222.51 10554769.84 1258566.222 1458825.396 1549610.296 1340582.422 1075399.709 1062062.083 1703558.318 1124132.595 1161202.477 1220988.991 1836637.314 2132546.653 2590416.329 1429878.202 1916417.282 2871340.78 1368155.043 1303425.817 1267183.739 1274791.658 1618571.297 1664257.305 1487541.639 1092067.568 825117.4807 1534797.925 823079.7362 1117614.502 735269.3676 698064.9956 1309418.937 1410947.212 1265182.631 506003.6396 1173066.287 1454087.199 1553108.872 1581151.278 1956399.553 1904743.148 2060933.895 2041565.12 9685509.978 10230514.33 4756718.613 6372991.053 10539330.31 10349039.31 1552717.652 1788191.615 1994412.22 2241135.715 1488131.473 1738708.321 1795873.452 1194792.686 1417138.496 350186.4462 675205.6708 682387.4395 879418.6072 0 1323971.095 803697.8294 704516.8313 1111584.99 1060301.046 1337718.956 1938786.28 2311201.144 1182850.853 1446574.002 1286976.753 1527627.503 1208814.107 1303516.665 845727.8114 715228.656 991288.8529 1640968.382 1206466.337 1546995.762 2075068.489 1761623.439 1920231.305 1574088.875 1759723.984 2021643.793 2609580.948 1884473.692 9182447.197 8786793.244 5835630.756 5568701.854 7233622.738 7356252.809 1228062.704 1199687.164 769245.0969 394530.1955 1526455.054 1278053.299 1325083.082 767045.7317 550664.8269 946875.3486 1139611.307 951005.9444 1054202.388 1258715.502 1303983.999 3086217.579 3009503.211 1445723.386 1015307.283 2253512.134 1812413.13 1036556.955 298228.3058 1016369.908 1421665.38 1291696.066 891968.6374 726461.0941 1315080.903 1858948.658 1683313.838 1082844.175 752731.2111 1594971.96 961675.6273 1034493.546 1270166.929 1603100.028 1736041.483 9339395.735 11239004.8 6068323.138 8912762.314 343.2837_287.9 - - - - - 343.2837 287.9 4 343.3418_179.1 0 1000087.478 700388.836 643456.7363 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 490620.9191 783794.4126 752261.7919 779817.7163 780064.5959 690725.072 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 0 0 0 0 0 0 0 742426.1923 534513.2024 599928.2043 922188.5501 718691.363 488874.3576 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 436167.4084 412329.3482 813814.7399 880007.3904 560164.218 558899.4288 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 644326.5142 498481.6932 964949.0322 0 343.3418_179.1 - - - - - 343.3418 179.1 4 343.8615_157.9 299012.8438 0 0 0 0 0 0 308879.4503 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229450.7463 0 0 0 0 0 0 0 0 0 0 0 0 0 255330.7817 333773.6708 174781.363 305439.8789 381520.5227 246517.8557 222729.8122 346364.7663 382134.3701 215057.4738 188220.245 362833.644 577782.8784 597444.539 488192.2007 0 291063.7315 185012.8005 299113.8221 353929.7298 607293.2651 688582.0174 309960.4006 227360.296 124537.0771 285540.1826 189641.1282 167760.8199 131534.1185 211961.2851 0 236805.3964 472095.4693 81983.67207 407348.0404 285742.4267 440583.1249 166211.8631 477899.3138 256761.5831 207474.3989 158288.9836 224142.0709 152268.2334 0 0 0 0 389291.6269 457790.5337 224758.1661 354164.3968 345382.5033 442375.6322 495300.1043 351858.7286 166165.7935 333878.5735 420704.5514 175162.7475 122271.4542 196610.1723 327286.4803 421515.9706 546991.4599 321754.0456 358810.9749 373302.0275 553289.4136 603176.2211 439057.4092 403497.9952 0 172716.6281 431577.2246 490742.576 172837.3095 228054.7284 0 415500.1226 323489.4855 538826.8982 238886.8306 447138.9379 475472.2515 575639.8861 80497.80705 461694.2851 199668.2943 0 0 0 130191.3867 192157.1317 146577.2792 0 513648.1278 474523.0715 189150.4985 474283.4298 367117.5331 549112.9582 427407.6378 338728.693 318879.1303 123813.9947 462335.6173 455717.8915 273390.0472 233099.3147 0 170398.468 280168.025 431545.5405 474998.3386 585198.4473 660784.6545 179581.4311 209229.3942 391842.8004 483754.4984 293599.474 243988.018 218120.1015 131881.2181 329375.9726 683241.2244 210749.3117 394459.8485 398744.0799 324897.2164 237875.1463 209359.5237 375785.869 237723.5964 53789.88487 155952.2234 0 277030.7268 343.8615_157.9 - - - - - 343.8615 157.9 4 343.8768_33.9 1625424.639 22562306.62 13165591.47 12150957.6 0 0 1484205.349 1439861.691 0 0 0 2148373.993 1829938.207 1583285.984 2942872.089 1505847.289 0 2001382.669 2478731.763 1873237.673 0 0 1643912.747 2228387.672 0 0 1567322.981 0 1445622.247 1493600.527 1439633.978 1815595.55 1693396.597 0 1463723.513 0 0 1452033.21 1617358.046 1442571.291 0 0 0 0 0 0 17731161.09 9665463.357 12153334.48 15805584.04 15701313.76 15098293.23 2668109.907 2240442.505 1672584.7 1975628.956 2274413.04 2161063.532 2253961.61 2058005.643 0 1672760.047 1662574.111 0 0 0 1687775.337 0 1880713.798 1679351.179 2428249.407 2040002.732 1665008.381 1738638.519 2136611.983 2378619.589 2523329.619 2049368.536 2595408.157 1660107.384 1668005.106 1894960.611 2522744.801 1663425.908 1801663.551 1665120.595 1671350.545 1670392.67 1662665.545 0 2010724.203 2686821.923 0 0 27571772.31 15173147.23 15003425.17 11936930.62 9443732.681 8879437.86 0 0 0 0 0 0 0 0 0 0 0 0 0 0 61588.9972 0 0 0 0 86149.92195 0 0 0 50483.17508 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19187885.08 9160441.123 9095753.814 7718746.976 3486924.442 5172843.618 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 14805496.92 6982381.974 7043061.022 0 343.8768_33.9 - - - - - 343.8768 33.9 4 343.877_153.9 205566.5336 736720.1194 383718.4213 675303.1506 0 0 333124.1206 158494.6074 162305.6308 117289.6139 0 144155.0425 248619.5234 109452.3902 143720.8783 171722.2071 0 166753.9682 94028.01017 88103.5621 104960.2316 88482.59245 260955.4551 231822.6319 69546.79324 0 238636.8427 0 273347.3542 166342.191 133464.0763 325456.5854 95813.01331 269034.5294 125012.5211 0 167567.0437 201002.2127 200996.735 179149.2015 100221.34 0 71880.27701 86304.15032 0 0 284369.3616 270749.7519 240581.1744 88608.06787 83371.71154 340751.8468 221649.0574 383691.6306 252968.2163 291182.6688 421885.7985 358347.6269 342102.8493 324465.0337 696546.6917 423892.2619 271875.4072 0 0 0 232600.5352 0 55036.34209 0 260896.0686 244204.5413 322293.3608 96055.68865 140460.6062 240695.0632 363018.9475 262954.3433 273186.0848 187262.0378 159159.5745 258209.7049 249706.308 298163.9884 0 186788.4049 423850.7151 316077.9677 0 0 214028.8954 205398.4143 0 0 0 0 0 0 171626.5274 176145.6169 0 0 0 396204.4393 0 0 0 0 0 0 0 0 0 211070.9852 465190.5081 0 0 0 0 333343.0998 0 0 0 191046.7231 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160772.5463 353941.1049 114819.0625 0 236019.5066 230088.801 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 151730.1089 80090.99345 0 294147.2672 343.877_153.9 - - - - - 343.877 153.9 4 343.8897_33 283904.276 0 0 0 830445.6852 996656.3788 817163.9114 0 473302.5365 1006347.548 803431.8814 730705.7864 886432.1894 988930.2209 0 937190.893 0 0 1415225.634 1034633.106 1085497.319 1108423.072 0 871367.2631 2146837.702 2254199.974 0 811306.0344 753618.6844 0 427201.4446 1236140.937 1710830.896 0 0 1102258.387 963264.0502 1665188.369 1808396.177 502540.656 1355126.466 936982.0695 1254253.402 939413.6411 1654175.906 1527306.19 0 0 0 0 0 0 0 0 0 0 0 0 0 1812926.644 0 0 1776959.271 0 1941721.018 0 683858.6547 899694.075 0 668560.2312 1281141.751 0 325348.383 964140.3892 980887.778 0 0 909598.5862 0 0 784412.6587 568555.3139 1523442.307 0 0 0 0 0 1022860.676 1406695.847 0 1392725.885 763079.803 791534.8706 0 0 0 0 0 0 0 822795.0718 967536.3511 0 0 0 564847.6416 0 854692.6155 0 0 1672289.559 872585.539 1451744.522 697116.2382 0 0 982741.4721 1030348.12 1730845.78 1220113.506 608382.7806 1759603.335 0 0 0 1287593.204 0 0 0 1147860.285 1569439.226 0 295935.4828 1757846.054 576773.3704 2439360.213 0 1024751.669 508321.1797 1087834.583 1161013.496 0 0 0 0 0 0 0 0 2197671.195 949532.0569 0 0 593453.2683 697511.7356 0 1142054.279 692633.1934 872062.6744 500730.6267 1282626.608 1456805.938 691998.6446 2165167.622 2099788.316 899014.1747 46177.2532 0 1052666.926 1110782.845 785643.7816 1343317.866 1182664.668 1258998.077 984272.8232 1410236.196 915815.4681 1356570.393 1496488.499 825651.064 969348.5145 507711.7669 1008275.722 1305003.878 1133635.428 1144249.365 0 0 0 0 343.8897_33 - - - - - 343.8897 33 4 343.993_31.7 75886895.61 2208293355 1580080088 1357617160 2466511.442 0 0 0 8969051.279 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 0 0 1653522132 1075761615 1035669278 1396001361 1348369214 1234074474 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2235490105 1347847634 1364273155 1520145789 1190315008 1211044148 4677433.39 2105207.469 2670836.622 1332474.157 1343960.026 1281705.477 1215705.344 1212296.1 1005569.308 2990320.157 859668.1675 928636.6049 908221.0604 943333.6089 887761.9024 839719.0655 890103.355 907866.2389 912984.5396 876590.5679 953168.4489 947422.9272 823911.7658 849525.8155 820375.7473 884045.886 776763.3749 926249.3212 821086.8688 0 0 809150.6352 0 789152.93 829759.6683 825428.9975 770531.4519 843236.6037 837046.8158 0 0 789016.1759 2351471056 1315081919 1007654835 1284568152 1084104951 1131213741 2887898.031 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 4792477.826 0 0 0 0 0 0 0 0 0 0 0 0 2392096846 1224202884 1135199431 150761391.1 343.993_31.7 - - - - - 343.993 31.7 4 344.0037_25.5 0 96443836.06 79944475.52 85199446.14 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 26254002.07 29272623.63 27360569.92 48715456.96 77012496.18 64269309.6 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 1671642.782 0 0 35393814.49 66640817.18 60602791.47 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 7236073.621 14278615.51 6729303.118 28126153 0 46957967.07 6509973.098 6102213.411 5681316.17 5589841.625 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 12307398.76 19142304.13 22624852.76 8214099.011 344.0037_25.5 - - - - - 344.0037 25.5 4 344.0736_20.6 0 676003.9342 0 0 5929392.855 5504870.717 598134.4628 600162.555 2911480.003 1685612.399 1667627.647 4193025.349 4145660.732 1241078.021 1192545.395 1588485.561 1756215.245 246755.8712 1242484.524 83778.52914 2103275.31 1356344.178 1918729.488 2619700.091 4872505.661 4764556.395 1752749.857 2689787.611 1397990.71 4549875.08 2323163.309 2105316.383 2919321.577 1377497.258 1040077.725 4987838.233 5302797.808 2140346.408 474440.1612 2533200.662 1441342.614 3073792.283 1274709.695 1181966.591 5100733.05 5099884.439 0 0 0 0 0 0 1350754.392 1269522.472 1742474.742 1000809.097 1247184.993 1346606.261 1703583.712 3545187.956 1433691.033 1998132.421 3794188.777 2368575.871 1449560.748 1389346.988 1001458.291 2334387.259 3492869.899 2847141.38 1404428.214 7455909.981 1245768.963 1160596.048 8480152.312 1487225.562 1618639.945 1209133.693 1582562.211 4321616.709 1873445.624 1664655.513 2469357.235 5173081.708 990870.9035 4242388.305 2462676.561 1974797.875 1490682.278 2579443.115 1410783.75 2698709.374 3040669.833 3246327.284 0 0 1002033.147 0 0 0 1351346.489 1305970.847 2369575.897 1694561.069 4722445.274 1053477.481 1963754.965 1302884.229 1408780.677 10189524.6 3557224.362 1155733.019 3581327.273 1675542.383 1891022.713 1419098.906 1817346.405 2117659.801 1583796.552 1673060.551 1278143.911 1254495.723 1444108.144 1968015.412 3910080.05 2333237.145 1584825.424 1822289.363 4292987.218 3408060.227 2440137.504 2041865.042 6506362.785 1526175.424 3686043.085 1517817.358 1671837.931 1737087.808 1129954.184 1711638.881 2724657.263 2803070.017 0 0 1342672.13 1033242.696 0 0 516536.5603 446873.8645 1768427.095 151209.2661 652558.1148 1055727.181 3044836.185 1599121.008 2217287.945 1842003.042 1583144.396 3792044.071 3408331.548 3888250.863 4266342.207 2076388.771 1448480.424 4198903.274 739722.3418 329419.6249 327003.1726 3393204.52 2702403.877 1326185.905 415678.0281 3615682.699 3743595.171 6606328.655 3178247.215 1415695.132 4487068.895 3223914.567 4497432.396 4173290.816 1670415.57 1864434.745 5634599.993 3368369.734 3132481.213 0 0 518391.7705 0 344.0736_20.6 C00270 N-Acetylneuraminate;N-Acetylneuraminic acid;5-Acetamido-35-dideoxy-D-glycero-D-galacto-2-nonulosonic acid;Neu5Ac M+Cl Unique NA 344.0736 20.6 1 344.0925_42.1 0 0 0 0 0 0 396964.6172 0 480838.979 373188.5819 0 0 0 0 0 2139035.002 0 274806.3892 0 0 503877.934 591084.1311 260198.6308 0 0 0 618264.4262 0 0 0 565236.5089 0 2440277.161 0 1336026.028 0 882113.8161 588254.0727 524775.6278 0 871384.897 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 781824.2047 0 0 271504.0144 456196.3238 1094554.905 835718.4443 0 390835.972 0 1028422.981 664546.0101 0 818094.3885 0 0 0 0 908190.646 391055.5252 0 0 1295554.369 0 0 0 1047859.918 0 0 1304817.422 1603982.664 491998.9639 718698.2769 0 0 0 0 0 0 0 0 0 0 0 0 688581.6164 0 1699517.858 610846.4556 775397.2427 404141.2067 0 0 0 0 541700.4231 0 447077.7659 810193.5417 0 0 728522.0543 0 0 0 844932.2772 399044.1421 0 791872.7117 394031.2482 541498.6947 2194809.631 0 533159.5203 773144.8431 4180231.055 572898.2298 0 742748.9613 0 463211.9467 393986.4765 675568.4058 0 0 0 0 0 0 0 0 0 0 0 0 369574.5603 0 0 663295.7495 0 1380656.317 301603.0295 698124.0685 0 487150.8955 0 377675.5298 530810.0828 0 439002.1144 0 0 1727583.497 0 870511.8691 726253.0953 0 0 0 0 1204163.875 985678.1046 348565.2535 2716227.097 464143.2364 511654.9602 1355460.095 593319.0731 0 0 0 0 0 0 344.0925_42.1 C08595;C08643;C19064 Capensinidin;Hirsutidin;Nitralin M-H;M-H;M-H Multiple NA;NA;NA 344.0925 42.1 3;3;3 344.1094_33.6 0 19709910.35 15003380.38 11468594.02 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 13859874.12 10338454.5 8889529.002 13922114.4 11100605.42 10053323.01 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 496179.6327 0 0 0 0 21911453.22 11174420.7 11943958.11 11260308.44 8265897.185 8742121.872 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 21892318.15 9999161.175 8484213.96 10652349.04 9544366.728 9182291.298 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 22252864.52 10818198.26 9954451.943 894120.4206 344.1094_33.6 C07324;C11002 Omeprazole;Isofenphos M-H;M-H Multiple InChIKey=SUBDBMMJDZJVOS-UHFFFAOYSA-N;InChIKey=HQHCYKULIHKCEB-UHFFFAOYSA-N 344.1094 33.6 3;3 344.1923_175.8 0 601098.4092 949090.4884 952718.599 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 964863.1502 917759.0202 613392.2051 451139.1161 1343447.196 1358343.558 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 1274879.18 1236341.16 0 175457.6458 1204903.505 1173109.281 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 1073710.528 1155029.792 213306.7369 454472.1012 1439047.293 1364204.072 0 0 0 0 0 0 0 0 0 0 0 0 0 0 53479.37491 440332.4242 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1414639.22 1404205.758 588646.1641 0 344.1923_175.8 C05490;C14478;C15135;C15208 11-Dehydrocorticosterone;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 M_[-0];M_[-0];M_[-0];M_[-0] Multiple InChIKey=FUFLCEKSBBHCMO-IWBQTIMDSA-N;NA;NA;NA 344.1923 175.8 2;2;2;2 344.2139_27.5 0 749557.9776 1769967.395 1697925.613 74734.2996 82825.83582 84589.55115 77492.25118 78650.37865 94829.26306 88887.01934 82802.6621 114442.6041 87597.9464 82843.4255 73893.90334 84235.24456 83557.62272 75952.73458 85677.87827 84328.21863 88665.33341 94610.36915 80389.80347 75006.80018 90355.33958 98237.47473 87518.6532 79503.89738 85281.69146 77681.82894 91121.46826 85951.77486 88745.46422 83446.77976 88986.41504 81792.51138 91057.53114 0 0 0 0 0 353640.5989 0 0 1451718.266 1534772.032 527015.464 256724.0857 1351342.64 1355942.34 0 0 0 341253.2679 0 0 68822.30423 0 33601.03505 282182.727 0 955171.6899 0 129688.0937 203214.8335 29207.71694 22022.65597 70867.98957 0 28033.47695 40085.44921 26540.00635 26927.86138 0 284830.6128 159158.6369 15134.79802 33280.11 0 32225.15789 597898.7522 24372.4915 181763.3498 0 35332.57306 25158.70702 24329.79186 28281.5415 226856.1987 29710.28488 0 21840.50475 1371778.144 1198106.524 140648.6836 343060.5952 1373757.203 1451090.96 0 257415.9417 0 0 0 340091.3635 0 0 0 0 0 0 0 0 0 0 0 111868.8774 0 0 502961.443 0 0 0 596333.6541 0 0 0 553251.4625 0 0 0 0 0 0 0 338228.8908 0 0 0 0 0 1327549.904 1253704.023 313331.8055 0 1256775.691 1170672.97 0 0 0 349446.2424 0 304977.7805 527299.4554 0 24995.51246 87544.91586 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1073579.522 1229288.012 172149.0821 0 344.2139_27.5 C10608 Palustrine M+Cl Unique NA 344.2139 27.5 4 344.2295_179.9 0 35148534.42 21336221.68 21187090.37 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 20450065.74 20392146.8 37270202.57 29949530.06 24278892.38 24560839.59 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 23988167.62 23626240.91 28408772.29 30102344.59 22252819.54 22208805.89 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 20657871.01 20819259.57 29914018.9 32093224.27 20259843.83 20630476.99 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 20180278.46 21537281.91 35936099.76 0 344.2295_179.9 C07119;C08158;C11804;C14643;C14934;C14954;C14964;C15001;C15064;C15273 Medroxyprogesterone;Testosterone propionate;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 M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple InChIKey=FRQMUZJSZHZSGN-HBNHAYAOSA-N;InChIKey=PDMMFKSKQVNJMI-BLQWBTBKSA-N;NA;InChIKey=GZENKSODFLBBHQ-ILSZZQPISA-N;NA;NA;NA;NA;NA;NA 344.2295 179.9 2;2;2;2;2;2;2;2;2;2 344.2504_206 0 0 829001.0806 825591.2179 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363141.2441 0 0 0 0 0 0 0 0 170944.2397 317502.1633 0 0 0 0 329261.0712 0 1393320.915 0 0 0 0 0 0 0 0 1082258.749 1055536.941 0 0 993350.4717 956440.2626 0 0 0 0 0 0 0 0 0 0 808684.0747 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193794.7905 0 0 0 0 0 0 0 0 0 0 970889.3524 994873.4169 0 0 1098474.58 1158000.964 0 0 0 1165947.864 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 304971.0413 0 0 0 0 0 977889.7883 0 0 0 0 1037513.985 1091374.462 0 318050.0155 1000028.118 997263.2553 0 0 0 0 0 672709.2071 0 0 325902.7377 353938.1566 258852.4975 0 0 0 0 247073.8946 0 0 0 580359.2732 0 0 0 609274.1009 0 0 0 0 0 259098.7256 0 0 0 0 0 0 0 0 0 1126153.883 1153990.142 0 0 344.2504_206 - - - - - 344.2504 206 4 344.2786_229.7 2854679.55 1250969.754 545199.7421 538582.3215 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 764922.2914 0 0 0 0 0 312841.7743 0 0 0 0 0 0 0 548702.0591 0 0 264685.0449 864794.0479 940855.2851 1433080.231 776548.8418 689106.9276 0 0 0 0 0 0 0 808848.9398 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 419132.3606 0 0 0 0 0 0 0 0 0 0 0 0 0 1577007.779 0 0 527284.0491 549342.2846 1058215.585 817954.1386 575497.9282 625654.675 1282666.942 710820.1808 0 0 831486.939 0 0 0 0 0 0 0 0 0 155107.544 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133779.3168 0 423021.5628 0 0 0 0 0 0 0 0 0 0 405197.4817 494046.7449 1635000.25 1092049.198 458027.7569 467063.6166 267730.7683 111653.8733 611358.9667 0 1034614.638 0 0 0 252972.9864 341328.7867 0 0 0 0 0 0 0 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1895886.949 2095249.297 0 1061034.77 166977.3722 1003829.622 1244860.872 1638611.921 2657970.284 959344.653 0 0 1905937.017 590869.9231 2961355.412 889982.0729 1155452.387 730118.1581 515534.0163 745173.2529 697343.9612 1273799.836 996828.103 2124095.202 1048034.753 0 0 0 2106282.928 3046118.187 848542.01 1790231.251 0 2470547.535 0 0 0 0 0 1852987.465 2558367.888 1505710.923 769491.2236 2040361.661 307775.4197 1646608.225 0 0 1394430.862 0 0 0 0 2916746.15 1868130.416 2674267.562 1395878.858 1228968.344 0 2320514.055 1378302.478 433060.8216 1130803.435 568109.0263 422488.8859 287814.0315 617896.9429 953915.5536 838119.8894 1170463.814 1416258.063 1139511.706 1242900.282 0 0 0 0 0 0 0 0 2384612.935 0 0 2383524.302 2876446.669 370315.2766 0 1385136.664 302909.9345 0 0 0 0 0 0 0 2570897.158 0 3752111.639 0 0 0 0 924392.1928 1729931.673 1729459.951 1948166.73 1114343.833 1084311.258 1227940.616 1104692.091 344.2868_286.7 - - - - - 344.2868 286.7 4 344.729_30.7 23605635.59 20552878.02 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18538829.52 17452499.89 15044935.84 15617652.16 17227359.4 15765270.31 11142184.42 11270663.02 21865111.62 21679751.94 20252820.83 28548030 16892824.11 20504689.75 16013935.77 14047333.99 13493036.37 14760679.74 14825229.38 16079186.83 15634560.89 19618135.48 15552553.49 7587370.785 19197399.6 17422049.34 13577900.77 15286281.38 17181701.3 19879005.29 18216642.31 19455668.39 18643845.28 15925348.16 15967501.41 14706787.12 12108278.28 14010895.41 20538054.18 16141005.09 17919719.92 17838944.14 13642014.09 15585189.15 16151416.26 17288187.72 16348699.91 14966750.19 13971790.98 16388682.05 18395072.13 17873601.99 14303107.47 17114492.56 11874202.13 13473807 24420330.54 20305002.98 23982021.41 24163402.11 21263279.89 22979239.16 17461108.6 15579656.24 14885884.67 15740567.57 19671443.22 16380746.4 15998383.19 15752126.64 15515066.02 12692122.01 16617414.71 16785453.95 13730075.75 16337088.66 12348542 12161504.63 12393343.06 16987073.19 16939085.87 14047052.47 13748034.47 16541710.26 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195962.5963 262426.9526 160001.8081 261628.8396 289724.2777 267631.1241 124208.1154 226430.0834 175719.0379 325825.4655 0 135143.6977 207353.2511 292308.7744 273174.7008 291703.3295 425261.6174 322411.0623 251160.7671 176449.496 485163.9919 384607.1414 371316.5492 277175.4332 445520.039 487226.9185 317813.2263 429720.7779 483672.1021 414979.6551 332087.7534 261709.4796 279262.1674 495354.8942 251778.0289 368692.4913 160542.8398 313918.1514 319955.9173 453688.3313 233919.1431 487958.5266 333147.1082 405042.4697 445402.9121 370184.9025 180174.2679 198167.6584 402705.8418 430542.0559 389349.2136 481031.014 265353.0969 420737.8112 49046.10099 0 223428.8202 197394.482 6053.498756 254796.3942 204995.395 253137.3572 369154.5004 232207.0168 277233.5177 281486.6128 296275.8514 529188.616 334467.4205 415778.636 189915.7844 259517.8834 387978.0244 355409.5407 270696.9092 225645.3763 498581.7627 470107.0523 528960.3825 327795.6389 396644.1254 171905.6553 368343.167 535964.0598 332512.8579 251813.3082 289236.5402 355935.0668 466202.6391 315534.3443 165696.5251 497119.3011 350388.1084 312068.1396 488183.1483 351865.0003 432950.9272 614729.9561 412246.1699 0 127607.7348 263055.0614 397485.35 344.9287_170.1 - - - - - 344.9287 170.1 4 344.9342_71.9 0 0 0 0 460222.379 313797.1063 0 0 0 480688.604 486631.5981 312231.224 0 330509.8285 0 403858.7234 164728.3549 0 234549.8053 206936.0854 348821.7961 281672.5104 103420.7269 0 312136.7472 401795.8247 603982.9703 0 0 0 291440.7223 499772.2877 0 233160.7162 0 0 248677.3562 259173.3199 0 0 0 0 193274.6822 0 725808.1137 525838.5219 0 0 0 0 0 0 0 0 0 351649.4005 393297.2065 0 0 0 0 0 288325.6642 0 256773.3576 0 0 0 0 303376.5287 0 190918.7142 0 0 0 0 0 264910.4593 0 0 0 0 257408.7437 240004.3348 0 232962.4547 216693.6881 0 0 277098.147 0 302475.5318 256271.1316 216315.0882 0 0 0 0 0 0 0 535266.7517 0 155946.9358 357648.5748 0 0 0 0 461718.278 78409.22778 0 444471.9627 348813.7004 299356.5685 252227.6995 0 384000.1648 0 336175.3882 673474.4959 0 327477.3729 226491.5606 292970.2271 312383.4774 0 41239.13643 558406.301 434349.369 299769.2193 253164.1473 246430.6815 0 299129.7142 395442.8264 0 287899.8062 0 0 0 0 0 0 0 0 0 0 0 0 39073.9692 0 0 0 183458.6835 205809.9524 268303.0516 237213.2617 228118.1958 195633.9114 207820.1458 328123.5642 472423.228 330749.1229 369252.9808 46034.1011 100866.6526 798843.0079 0 449941.8819 599771.8288 249404.8326 0 597628.5565 591326.8154 555487.5394 379981.3497 0 406306.978 252390.6051 0 0 363833.7636 0 0 196691.8728 0 0 0 0 0 344.9342_71.9 - - - - - 344.9342 71.9 4 344.9774_42.2 3390252.376 0 0 0 4628175.598 4851826.558 1709799.653 1407841.683 2996374.695 3609187.642 3663455.475 2670666.701 1590856.187 2587878.156 1050519.794 1804322.438 1130649.579 1057323.55 2047090.046 2318484.206 1781097.11 4413012.127 641367.1249 2443463.926 3730849.705 3810464.478 1255919.144 950433.2233 3075681.292 2658563.41 1563902.992 2777757.291 2411743.155 3310392.03 2612135.582 1931331.421 1766712.411 3350003.304 1300084.933 2851113.757 2562832.82 3833792.532 5207289.355 4171940.01 4820894.042 4717457.994 0 0 0 822695.8801 708144.5409 1265143.736 1227937.793 1597545.497 7737785.82 1979302.286 2876543.855 2259488.333 2126674.01 2893856.455 2665559.524 2478169.047 4399190.122 1825224.121 1862825.634 1301666.052 1777642.465 1701607.32 1179395.002 2204624.933 1685582.86 2129879.145 1456024.159 1208995.037 1916547.762 2777705.186 1570802.089 1582250.103 2460336.322 1269374.515 1885631.999 2499376.089 2311344.179 2508661.651 2264319.162 2864969.259 1269097.818 10328364.16 1827356.145 2189498.722 2280918.923 2117459.043 2281937.264 2312631.508 1267836.05 692651.768 681657.139 0 0 1468907.707 1502681.723 1467721.681 2260289.14 2771152.367 1875357.123 2058737.947 1791472.63 2279848.391 2359564.362 2033014.121 1993561.5 2264556.4 2651016.984 12968954.76 1547850.153 1980887.002 2049621.761 2112585.495 1560290.908 2376802.803 1525145.557 1438701.596 1675404.925 2186768.628 2044741.717 2107515.696 1780952.118 1978114.382 2657485.494 2271028.185 2236779.431 1803085.109 2315620.799 1743310.707 3006434.289 2019721.224 2193719.363 2012679.004 3165533.049 2378837.461 2177438.353 1923192.415 0 0 1169194.551 528892.817 504540.7532 0 726542.1257 671000.4715 3886186.597 894953.2488 691364.114 1480308.362 2614029.413 1863875.178 2600647.343 1856590.839 2113211.437 1540630.686 6028327.314 4116012.613 5304486.059 3452831.238 3289840.563 2154111.576 1984258.914 816144.7619 872309.8872 2457583.826 2107883.939 2051641.084 362945.4104 3379674.758 5367662.653 4962853.791 2751745.32 1387549.777 4419563.68 2050681.145 3634277.636 1947979.636 2486227.621 3490535.748 3633615.028 2195341.661 2510553.866 0 0 92691.07066 2684559.378 344.9774_42.2 - - - - - 344.9774 42.2 4 344.9965_30.3 4885693.274 213255120.3 157257502 121666931.9 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 160829607.5 100900336.7 88711439.64 146154295.4 129511084.1 118099241.8 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 231004056.5 127349152.4 118221270.8 132021527.7 98683433.38 98017931.69 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 241364515.3 111328254.5 95352011.27 134969175.5 111257687.7 107368927.8 19294411.1 18947488.37 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18920091.81 0 0 0 0 0 0 0 0 0 0 0 0 250951886.7 121359865.1 122801825.3 32944092.58 344.9965_30.3 C01269;C14436 5-O-(1-Carboxyvinyl)-3-phosphoshikimate;O5-(1-Carboxyvinyl)-3-phosphoshikimate;Edifenphos;EDDP;O-Ethyl-SS-diphenyl dithiophosphate M+Na-2H;M+Cl Multiple NA;InChIKey=AWZOLILCOUMRDG-UHFFFAOYSA-N 344.9965 30.3 4;4 345.0137_75.4 0 490179.7538 1895021.694 1774414.62 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 2031663.483 2030133.471 819648.7082 703036.4634 1939592.592 2072085.167 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 604299.9638 510063.3395 1789925.494 1762903.507 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 1947062.923 1946531.531 646653.7178 711239.8547 1816182.91 1928603.151 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 0 0 0 0 0 0 0 0 0 0 1785328.84 2147526.326 633454.4433 0 345.0137_75.4 C00105;C01168;C01368;C03031;C03683 UMP;Uridylic acid;Uridine monophosphate;Uridine 5-monophosphate;5Uridylic acid;Pseudouridine 5-phosphate;3-UMP;Uridine 3-monophosphate;Uridine 3-phosphate;Uridine 2-phosphate;6-Demethylsterigmatocystin M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Cl Multiple InChIKey=DJJCXFVJDGTHFX-XVFCMESISA-N;InChIKey=MOBMOJGXNHLLIR-GBNDHIKLSA-N;InChIKey=FOGRQMPFHUHIGU-NHBCCFCANA-N;InChIKey=HQIDPEYTETUCNF-XVFCMESISA-N;InChIKey=RQQOEIJLJPCYJR-UHFFFAOYNA-N 345.0137 75.4 4;4;4;4;4 345.0299_180.1 0 0 153754.1285 131665.3118 176339.2188 104305.608 149616.3198 0 0 0 125533.4289 140554.9856 0 113093.9618 73016.72206 47792.82084 458456.4188 34558.20844 0 295181.7908 0 0 37451.44189 457559.8037 126715.1468 153799.4756 0 34324.28935 0 53208.87843 162449.0942 70993.01512 267866.6858 0 0 162037.0793 112668.0285 0 210804.7949 96132.35825 523386.8511 106959.6843 186900.1495 88078.98638 0 0 245619.6782 315332.6559 240908.0718 0 0 0 0 0 0 88062.03431 0 0 54482.90704 584828.7044 0 126269.8891 131657.8833 271379.5259 0 20365.60878 741964.9202 87735.24683 241449.9063 434170.5362 119243.387 446968.9507 192735.7198 239914.9954 87625.55593 135597.6149 159001.7684 133131.8548 106090.191 141014.1745 154787.2383 148706.8203 93221.3154 131792.7117 0 78769.72954 386645.2391 0 110928.5882 106124.4695 0 131957.8194 31123.31543 69797.35657 143807.8646 147889.2803 117449.4837 0 0 0 0 0 0 0 0 737505.0037 83985.89585 143916.1869 61468.07636 157293.9106 0 0 319705.1069 0 143830.3108 0 0 99532.25886 105485.686 0 128928.5562 195330.3286 0 106511.6788 80968.39655 488393.2182 0 0 115523.7138 0 0 0 0 443613.2703 19481.79045 92261.41996 111930.6943 130229.6107 110069.4009 0 0 234871.1918 162130.3034 250130.0099 0 0 0 0 0 0 0 0 115230.1099 0 182653.3835 93854.15568 45843.98662 0 0 312733.0504 0 362343.4741 75356.74767 0 0 442859.8166 549158.2266 48712.83176 102022.3152 75511.54299 795726.0813 0 63614.51743 488742.0773 159468.3908 47504.97836 132967.882 0 0 237392.439 159127.1663 120378.5657 0 0 0 0 122760.6702 148316.6604 182367.6941 193216.02 131933.3825 345.0299_180.1 C18743;C18870 Mefluidide;Selenodiglutathione;GSSeSG M+Cl;M-2H Multiple NA;NA 345.0299 180.1 4;4 345.0765_20 0 1382839.485 0 0 523094.8125 177266.702 94570.52018 109125.6155 273374.1294 199572.9861 156298.8153 384026.9549 322691.391 149611.6776 154781.4263 161493.8168 181395.4303 70964.42514 145328.8064 55728.31293 207255.0832 158400.2504 180913.6073 232420.7899 439289.9327 619772.3466 186502.7542 243406.1524 164223.5411 260722.6895 234810.7128 229576.721 291231.2779 151973.5194 145641.3348 419280.2373 437794.7662 216091.3334 99240.26392 256463.2529 179017.4267 269966.4185 154390.7153 143952.429 1236673.677 448375.8823 0 0 0 0 0 0 74346.84487 113384.8339 159961.7207 36630.18597 0 55433.64475 160675.2242 363877.7654 142470.724 257983.6499 686141.1664 312002.2561 87410.8683 45742.41252 0 327534.536 361821.1313 480811.7862 9369.992712 641421.3839 0 0 760712.8114 153195.4463 142080.5326 52558.93883 129077.8461 440122.504 166752.7515 152748.7214 363522.3069 889133.8319 0 722884.9332 388718.4761 212974.1798 84986.95174 396327.9483 61381.84729 362676.1531 402283.5408 501232.9137 0 0 0 0 0 0 39463.9457 86941.60314 277061.8627 129499.7007 472478.6439 0 186165.7425 0 104543.7643 1346875.104 433078.4724 0 515462.0435 106114.1283 189754.5484 0 122671.1619 240489.1367 127514.028 123597.0655 0 39902.72731 77348.83319 190500.5701 513157.5104 251639.4884 119404.0052 120541.3978 601658.9242 402791.386 266116.0278 167888.4433 583663.7654 69361.52052 473961.8559 95495.05565 115972.7702 155350.6307 0 0 381943.6819 305513.4104 0 0 0 0 0 0 653824.6541 0 161046.1633 0 0 0 325324.5332 125546.6886 227423.0579 165709.9212 113660.6657 467592.133 476858.7683 461856.5722 462033.1259 198890.1497 84019.42627 493939.4279 0 0 0 409586.9289 251342.4347 80759.57483 0 421005.0844 503322.9539 888463.9448 327466.9213 132864.5361 488131.1148 442158.6558 365546.5156 535888.5928 172845.4313 166068.8124 719559.8673 375519.3658 338482.0473 0 0 0 0 345.0765_20 C01081 Thiamin monophosphate;Thiamine monophosphate;Thiamin phosphate;Thiamine phosphate;TMP M_[-0] Unique InChIKey=HZSAJDVWZRBGIF-UHFFFAOYSA-N 345.0765 20 2 345.0863_19.2 0 0 0 0 0 0 0 0 0 97776.0244 86141.09151 0 155096.2318 106350.2952 0 82586.94622 0 0 938774.798 42408.23609 105365.6134 0 71627.88732 52723.5964 0 0 117851.7668 121564.8853 51962.42901 0 49106.81377 683199.4236 0 0 0 401172.8159 161542.7371 74754.42332 65918.17994 458628.7693 50826.57992 95834.83813 62263.12951 87294.83698 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340434.0824 0 0 173266.1963 0 0 0 0 87945.638 0 131112.5937 0 0 0 0 0 663843.4867 0 0 0 0 0 0 0 102211.197 0 411392.3847 63613.37106 0 0 0 0 77031.8486 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 68945.95658 0 0 0 184680.297 0 0 0 0 73948.66282 0 735993.8092 101989.7031 43136.66254 0 185286.8485 427257.6534 0 0 0 0 135030.3771 0 0 0 0 0 0 0 1166402.443 0 0 0 0 0 0 0 0 0 0 0 116253.6525 0 0 0 0 54072.2381 0 115057.0435 0 0 95116.36022 0 0 0 0 0 0 103043.6325 0 0 0 347125.5576 0 0 0 0 127266.1622 0 0 0 0 0 0 0 0 0 0 345.0863_19.2 C18877 Oryzalin M-H Unique NA 345.0863 19.2 3 345.1303_73.6 0 150997401.8 337027737.7 340433612.9 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 375180921.1 366086820.6 177623246 121990650.8 396114380.9 400773322.7 5154469.354 5138145.278 0 0 0 0 0 5536330.438 0 0 0 8385958.931 5092871.593 0 0 0 5295081.338 0 5276117.3 6935560.03 5140206.631 5146236.073 0 0 5038177.599 0 5086486.285 5324249.7 0 0 0 5350039.502 0 0 0 0 0 0 0 0 5127061.948 5116989.535 372297980 379462892.7 110851831.4 129670540.1 381871050.1 382914063.9 2312410.352 2310576.342 0 2302938.497 2271888.435 0 0 0 0 0 0 2231509.955 0 0 0 0 0 0 0 2231517.618 2303138.521 2309575.437 2577737.615 0 0 2256113.277 0 0 2307893.9 2419546.878 0 0 0 0 2235912.05 0 0 0 0 0 2317528.839 2295537.223 365418242.8 363934070.5 128816553.2 123073094.4 348501562.2 346978017.7 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 378650870.9 373137644.7 134873325.8 0 345.1303_73.6 C09560;C17981;C20353 Tetraneurin E;Ambrosanolide;Istamycin FU-10;2-Deamino-2-hydroxyparomamine M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;NA 345.1303 73.6 2;2;2 345.2033_208 4705463.998 5737248.935 7205207.392 7711855.721 0 0 0 0 686796.1892 0 731934.9179 0 0 0 0 0 0 0 0 0 0 0 740999.0507 814357.5006 716276.2778 735917.0804 909922.65 0 0 740358.2595 0 0 884028.5488 0 0 0 822992.6714 0 0 0 0 0 0 1749042.09 0 0 5897826.981 6063824.51 4096525.668 3025510.624 4240927.015 1674043.955 0 0 0 0 0 0 0 0 0 328034.9685 0 0 0 0 0 482294.6292 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7241410.87 7830311.525 2450821.401 1914648.639 2219773.852 1263309.021 0 0 0 0 0 0 0 0 0 260658.5335 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314693.1219 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8104449.827 7878677.675 3936784.2 1988252.617 6609041.336 4405703.192 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 6560152.888 6758143.397 3679024.037 4677252.141 345.2033_208 C02710;C05470;C05471;C05474;C05489;C10173;C15495 N-Acetyl-L-leucine;Tetrahydrocortisone;Urocortisone;11beta17alpha21-Trihydroxy-5beta-pregnane-320-dione;5beta-Pregnane-11beta17alpha21-triol-320-dione;3alpha11beta21-Trihydroxy-20-oxo-5beta-pregnan-18-al;11beta17alpha21-Trihydroxypregnenolone;Swainsonine;Decylubiquinol;6-Decylubiquinol;2-Decyl-56-dimethoxy-3-methyl-14-benzenediol 2M-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;2M-H;M+Na-2H Multiple InChIKey=WXNXCEHXYPACJF-ZETCQYMHSA-N;NA;InChIKey=ACSFOIGNUQUIGE-AIPUTVCKSA-N;InChIKey=YWTDWORQGPLRLL-NDCWLUSSSA-N;InChIKey=HAFVWTUQBYRPOB-QGGNSXJXSA-N;NA;NA 345.2033 208 4;4;4;4;4;4;4 345.2264_192.8 1046108.172 0 0 99482.14811 0 0 0 144095.4441 519497.7759 0 224809.1987 0 276513.1295 0 0 0 136350.5532 246441.659 158299.4161 313811.8064 256971.6074 354612.541 224734.6564 278375.7932 261304.7136 327907.2719 416705.201 225415.0113 362562.1104 283438.5915 253914.4795 189958.9771 355156.5031 377610.7163 391981.4699 588053.0921 401834.2811 218809.3483 270662.3637 300900.0796 330394.1602 186908.9995 190133.8029 365637.1142 304057.3123 304713.7136 306270.5214 537620.8493 0 0 122675.6078 194847.43 387169.6364 357165.4276 321242.2374 234665.4763 375714.4145 388235.7902 228004.7383 224440.8451 295477.5753 428340.7803 988274.6042 0 0 355832.1758 353616.6053 216777.6688 282162.0681 450542.7429 142690.351 337871.2522 272240.6453 397629.5825 346359.0003 438324.5757 96892.44285 370782.502 304920.6091 207380.2954 457563.9885 96124.87181 128508.1927 260934.1925 345928.6591 107690.0664 297896.976 365109.8774 248804.3617 163917.3312 365429.2013 208184.5737 307019.4922 237039.515 451993.4283 126273.224 0 0 120512.4652 9203.664944 306789.5597 504256.6196 498224.6754 551302.6809 443981.5597 439902.7718 452558.7772 420394.6627 158015.7361 265363.9194 444071.7664 373197.054 308545.8849 474159.6827 348642.4191 455010.5963 251848.785 248759.0239 147963.4581 188199.6323 257321.8083 261776.217 295123.8439 126461.0583 237264.8813 291730.6272 453536.2574 77974.21499 174314.2896 478787.2883 389042.048 261951.2181 204314.5248 294546.8816 365656.1315 207603.8233 111230.5527 266435.9362 281059.1701 382638.8129 105199.3302 277722.6033 90350.75987 89846.86503 0 0 342784.3091 173479.2173 339362.7316 530503.4359 469768.2469 487308.5997 905016.8182 278236.5241 396807.9485 281170.154 231127.0439 445597.0912 244409.1254 293972.0488 265580.931 129789.168 103539.7354 190726.3062 218209.2306 262110.311 208174.8489 360989.7898 441807.7779 235508.4994 306504.4579 279857.0714 403651.4338 141660.082 285786.749 226336.4061 298130.584 417545.8028 280452.8463 356678.3478 142672.9654 219877.9948 223207.5971 335087.122 202889.8236 239104.2849 257854.3514 322163.0339 120684.4462 174475.5881 0 345.2264_192.8 C08288 Indospicine;L-Indospicine 2M-H Unique NA 345.2264 192.8 4 345.233_179.4 0 3475746.497 2134137.163 2314435.009 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 2213959.888 2232565.619 3764833.045 3264681.04 2306157.704 2251373.704 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2128158.211 2181350.726 3083495.646 3101029.753 2149657.429 2083215.943 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 1732644.623 1884312.644 3163766.192 3254370.762 2117999.445 2067432.738 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 1957573.926 2143534.645 3755291.638 0 345.233_179.4 C07119;C08158;C11804;C14643;C14934;C14954;C14964;C15001;C15064;C15273 Medroxyprogesterone;Testosterone propionate;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 M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1] Multiple InChIKey=FRQMUZJSZHZSGN-HBNHAYAOSA-N;InChIKey=PDMMFKSKQVNJMI-BLQWBTBKSA-N;NA;InChIKey=GZENKSODFLBBHQ-ILSZZQPISA-N;NA;NA;NA;NA;NA;NA 345.233 179.4 2;2;2;2;2;2;2;2;2;2 345.2417_190.7 11001986.62 67553753.53 44690762.21 45829299.09 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 46457363.83 47014073.48 72824627.78 53842960.09 49789450.63 49996232.95 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 50429410.28 50742398.02 54592536.74 56612177.51 40981973.26 40065692.27 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 35795618.41 36610292.14 57594837.15 61419614.62 45912227.48 46086003.03 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 46179530.8 48274635.25 65515664.26 361022.1774 345.2417_190.7 C10794;C11898;C14976 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 M-H;M-H;M-H Multiple InChIKey=YXHVCZZLWZYHSA-BQYQJAHWSA-N;NA;NA 345.2417 190.7 2;2;2 345.2628_226.9 0 0 0 0 613011.934 461575.3492 643854.9639 416741.0208 680954.6444 593597.2337 475510.7093 369571.556 640544.1104 729223.0656 631005.4495 499685.9997 751328.9268 453080.8716 627763.3536 567047.1839 369010.1327 539670.5862 500904.4077 544368.5369 635124.4962 901515.6381 563144.3159 813436.2726 614150.8046 894028.6342 854410.8521 533998.0838 750247.1599 658807.9948 725703.3172 936115.5719 622951.1953 463719.0715 670868.2535 892372.6248 718107.6413 708601.9024 731104.2853 667768.043 458848.6441 623314.7949 0 385947.3741 0 0 0 0 524605.78 600139.1799 204994.5369 685866.5857 794716.0688 537225.836 448929.0056 378125.5971 491427.2403 613158.8326 890770.9082 837685.9307 832348.4836 766544.3227 742025.8861 770673.3753 606398.2721 780487.3356 701667.295 698953.8097 529831.4086 783199.7919 577674.9795 644944.786 709991.5995 618915.4276 651286.5416 612455.3364 744157.2977 783623.3988 476325.9112 726676.9098 699046.4201 688495.178 647243.5824 702711.3917 736030.562 706989.993 662933.8452 545988.8395 792415.5574 671133.2972 482477.6439 0 0 0 0 0 226574.5523 187212.3884 482593.7231 661438.272 505931.0793 357786.1878 509505.1693 749286.8855 621437.7988 582615.5443 577877.2399 593431.4235 647751.8435 543498.0903 639287.2425 875590.1358 822093.2159 776139.3655 575141.9443 744739.1156 623978.8744 829182.0613 664332.7764 762035.0139 765090.2013 741758.3732 867553.2241 789152.842 728799.809 677528.3111 735064.6014 774397.2822 703734.3739 755565.3139 811396.0063 857772.2022 736980.6351 717914.6445 751987.5384 888752.3177 734847.9006 707182.4237 63879.56149 825256.3851 0 0 0 898136.9271 331171.8621 514092.3017 187099.08 766797.9306 944446.8476 732629.927 637236.0899 613911.0277 636633.5416 630481.2787 602439.183 836555.9035 621648.7265 530185.0616 661918.8667 692407.6737 704122.3981 703798.903 722689.7746 673704.2157 657194.943 549139.6675 692472.4416 680842.1222 625619.5509 746296.3016 853055.5298 730344.4465 735945.4931 872176.5342 653025.3363 727728.2361 753607.8413 769955.1942 728017.9692 701034.2088 597103.0647 769553.1508 875118.1344 0 0 459599.0584 0 345.2628_226.9 - - - - - 345.2628 226.9 4 345.3588_190.5 0 413717.7564 182540.1413 142422.1324 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154201.8664 154329.723 476743.0312 259415.7901 267915.8728 263290.4843 0 0 0 0 0 0 242042.2242 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239070.4659 259635.9107 268956.2543 296177.1164 231274.3099 228503.3653 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235021.3995 0 0 0 0 0 0 0 0 0 0 0 240008.5858 201435.627 347120.2064 283685.5484 219482.2913 211336.6569 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 193183.5921 188103.1302 307357.1936 0 345.3588_190.5 - - - - - 345.3588 190.5 4 345.8888_149 341422.7292 101213.7435 0 106921.5314 0 0 496758.497 271590.4375 294839.791 0 377916.2195 296469.7431 203738.0279 0 479062.5072 0 341100.8765 506955.8203 290711.5641 441047.8268 0 0 0 205099.4738 0 0 476588.4674 378823.7024 0 278396.7807 374332.837 0 426133.5432 157398.0308 358506.3417 0 0 445666.6648 337829.1503 0 0 0 138761.4566 205023.6655 91970.45194 0 0 0 103727.8301 0 0 145257.676 0 393629.8811 398915.5323 444702.6263 467771.9115 470157.8044 428574.92 468737.1364 547719.112 527646.9556 0 0 0 346700.7246 311366.2035 0 398075.3185 405382.5082 422012.7722 360115.2473 0 426949.4598 245977.1587 308355.8826 348505.8492 377753.1396 399942.3206 375884.5671 364702.029 324527.5627 268783.7004 8492.395941 353584.1953 322735.7873 272526.4992 358647.1505 0 0 109552.2044 0 0 0 0 0 0 0 0 0 458884.6881 422729.2161 0 522553.1628 219648.4978 230927.917 435039.2138 361928.1621 0 189898.503 233109.6961 394307.0266 0 0 294278.0031 283465.8744 533635.2003 0 220610.3967 0 194703.7653 572573.0612 0 387270.9284 349588.3456 0 383696.7043 260782.7587 0 272048.5189 213183.7675 237837.4293 0 408790.7235 230574.1305 280362.2113 0 0 163280.2588 146280.6191 0 0 0 0 0 0 0 0 168323.0392 307398.442 0 353971.9381 462541.461 359433.4044 0 0 0 0 488669.9762 196733.0318 0 248809.592 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 165770.8564 0 0 0 345.8888_149 - - - - - 345.8888 149 4 345.9159_33.1 947352.0693 0 0 0 3142381.824 4314850.739 1439847.194 1201397.884 1077975.188 2355287.276 2217833.363 1361069.524 1015869.822 2739086.305 1191050.217 2310369.194 1647855.253 1269037.889 1764702.808 1796231.622 2411546.465 3916873.18 3286126.302 2299158.486 9316873.179 9384410.727 1216810.8 2268884.893 2333020.771 1656700.381 2053014.607 2217574.77 2391866.141 1382716.63 941545.3555 2153726.654 2838419.84 3437497.7 2109113.738 1883145.554 3082453.546 5134095.951 3177403.245 3091800.419 6729300.744 6700573.81 0 0 0 0 4062717.691 0 2845256.517 2643783.779 951938.5707 2305160.938 1614026.624 1680718.281 0 1190031.358 1118979.339 1846921.347 2826099.934 1773000.556 2979938.988 2235713.957 1602478.774 3209082.718 0 2242491.689 2075438.475 2178806.187 4105249.766 3554454.092 1831302.741 2343936.515 1986521.371 1824864.398 1459142.117 2052263.792 1838553.895 2484733.736 2970180.471 1748043.241 2859111.161 1323446.265 2447596.227 1616747.482 2859414.17 5524969.922 1950901.3 2677417.777 10026641.94 10166996.85 4365761.868 2430981.951 0 2667961.417 0 1210350.098 2139838.182 2185634.739 2182889.648 0 1454827.085 2476047.58 1687453.722 2285489.398 3726931.082 650725.6737 2240745.085 2000931.249 4184428.285 2390131.91 573790.1452 1681004.301 1379063.079 2840813.096 1611920.35 2066050.625 2494721.872 2295407.509 2307526.447 1866765.873 2309922.875 2886234.298 2380679.238 1365051.939 2544823.324 1500686.2 4383257.606 1516579.534 1466048.092 2220118.534 2694845.749 2335094.549 2611381.559 3006790.579 4659258.513 4839579.95 9736665.156 10585758.2 4399816.568 0 0 0 0 0 957198.4344 797898.5901 1908431.674 900238.5725 448406.5109 849228.996 1558906.264 2577605.297 1379872.292 2733714.251 683784.1358 1131432.444 2025570.2 4958452.06 3774949.826 2891519.957 1339372.916 3750548.402 2202902.824 1508817.799 1325788.073 6256405.669 5399782.295 2324099.169 1313146.343 2474581.294 4282747.244 4723936.603 5298218.937 1912339.094 5057173.928 5729762.069 1233149.485 5022768.669 3660329.991 2696253.724 3195589.39 7241433.706 6471296.022 0 0 0 1655330.277 345.9159_33.1 - - - - - 345.9159 33.1 4 345.9915_34.6 0 4958063.01 3754875.392 2248612.579 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 0 0 0 0 0 0 0 4472077.51 3440749.42 3659534.766 3727337.334 3404087.839 2785337.224 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 0 0 0 5445830.032 3102895.877 2424685.922 3426915.967 2790530.363 2409940.817 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5057162.078 3257062.91 2773788.335 3316062.412 3174085.291 3138056.764 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 5236974.73 2768949.33 3067281.581 0 345.9915_34.6 C11069 MC-6063 M+Na-2H Unique NA 345.9915 34.6 4 345.9974_33.5 1560436.502 34784418.27 27170233.71 20425054.31 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 33511359.94 20422456.38 19016545.53 26113299.02 26360685.88 24261968.08 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 40837608.39 22334149.17 23840444.06 26793788.14 18586814.45 19870838.83 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 43582989.48 26350202.31 17968551.37 25210416.35 18902638.53 19840265.51 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 44162891.2 23974076.71 21289361.78 4855674.86 345.9974_33.5 C18658 Famphur;Famophos M+Na-2H Unique NA 345.9974 33.5 4 346.0708_20.4 0 0 0 0 1612444.559 1667750.181 220129.8994 232722.9756 875395.1276 539533.1753 494852.7592 1185250.007 1155952.498 392220.8122 371413.8551 503822.6145 529351.1634 126249.8481 382405.0971 86039.03233 597076.8439 421625.6126 536028.9359 760821.3853 1520115.684 1345417.569 558433.3108 746374.2239 473285.1517 1177102.891 676619.8826 665401.5885 859909.0861 430819.6623 360495.3528 1444785.059 1552852.227 695489.3635 220605.5657 781727.0608 468143.2279 891205.9003 395879.8834 373659.9559 1567774.795 1445499.207 0 0 0 0 0 0 403961.6712 363341.0723 542460.5017 203495.9838 311878.9411 358079.6066 548596.8555 984809.989 355963.6922 675191.1394 1386167.682 886854.8886 411403.7828 373517.5885 191979.3211 777152.5192 858124.1706 1032059.003 268398.0144 1475034.566 331886.064 307666.3296 1647922.567 444170.1118 516596.6857 289987.5216 435779.7833 1164000.724 564834.8796 544816.6309 916783.1413 1851027.585 217090.6322 1716929.492 929867.0169 628049.8428 430831.8613 973912.3222 398496.4021 970645.9048 1126398.236 1188650.823 0 0 0 0 0 0 416866.445 394662.1502 766632.1728 528352.9176 1126686.451 288775.8931 624543.9505 391893.8978 411825.7376 2865775.782 1117405.801 332886.7627 1183603.507 521327.8129 598920.707 442844.7784 541680.8691 681260.5138 522874.6887 521850.7856 371195.7159 344996.0551 411881.2959 622004.2722 1250966.731 722722.4001 518543.2554 617738.6634 1408822.94 1141632.236 766794.0166 624825.0634 1404341.439 436035.2641 1231133.326 474121.9841 504345.9978 544307.2063 324390.2691 543073.7518 875055.6926 892459.3281 0 0 0 0 0 0 172637.5319 163143.121 579127.1574 86032.40182 249374.4586 304906.5659 826172.3846 486673.107 681834.1499 541455.6022 537159.0154 1177526.399 997725.7142 1083567.854 1209477.145 631815.2794 437010.1907 1219927.929 294088.4755 123561.251 166770.7733 978808.651 794180.2864 448335.0497 182754.2546 1129837.042 1084640.581 1915257.406 963938.0335 411649.0581 1372117.631 1025504.336 861134.9577 1203274.297 569311.658 521916.6325 1679502.172 990766.768 923476.0077 0 0 0 0 346.0708_20.4 C12222 Hydroxysanguinarine M-H Unique NA 346.0708 20.4 2 346.1335_74 0 28559131.18 62462194.85 63207437.86 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 70137656.85 68789630.51 32644489.91 21024514.95 70451873.88 69986593.19 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 64765788.25 65704155.58 19177553.17 21154667.37 66324926.24 66053339.51 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 62457197.86 63523629.36 21123377.73 23573006.97 64445455.91 64749753.7 1592520.919 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 69635593.07 69452119.67 25854371.1 1325336.687 346.1335_74 C10931;C14517 Butachlor;Pretilachlor M+Cl;M+Cl Multiple NA;NA 346.1335 74 4;4 346.1752_165.3 0 0 0 0 0 0 158857.5875 0 0 314625.187 171665.8653 25446.38702 0 207303.0361 0 448524.4753 982005.5417 106908.1982 39829.99134 0 0 101435.7925 0 54350.64838 0 0 0 0 106855.1791 106533.599 62941.47979 58357.57765 62993.80586 50393.61946 51581.52515 0 0 686492.5153 220215.273 0 334072.9844 0 38928.66616 0 0 0 0 0 0 0 0 0 0 0 122303.8768 0 0 237384.0012 198617.4257 45301.63588 258889.79 500189.6236 112926.8137 0 29988.0714 16944.33349 96951.88944 0 137722.2153 40872.14035 159279.5629 56931.13228 0 0 50464.96332 284773.1015 37277.10943 71655.80908 51730.53347 58214.09574 49993.2734 43582.18324 869686.4126 262467.4276 53851.68868 69467.97953 79967.73922 70012.55569 56497.12786 74143.88024 47854.72488 68114.61459 0 0 0 0 0 0 0 0 282572.3798 0 205893.8442 394407.6838 52704.33849 206788.5759 142170.6936 97652.02091 91080.77752 0 0 92394.55418 110427.5156 65813.52195 0 189318.2308 97885.40638 124699.8241 62449.88657 454975.6725 0 0 0 0 0 167784.0939 86352.23045 83278.36018 179235.7161 92316.67161 84081.04888 184894.9205 76271.55132 117993.5318 120651.2417 68906.53508 100164.9793 99682.21231 92345.77924 77148.45135 0 0 1335070.726 0 0 0 0 0 0 0 0 0 0 208816.2045 0 0 0 0 0 0 155843.0878 583357.806 64903.95169 61046.76441 31773.71465 0 220222.8922 0 0 0 0 388955.6068 258850.3804 81898.61075 0 99752.74533 17765.1315 78689.87586 192129.0081 23171.85965 145837.0415 101431.4639 74639.61228 65041.60977 14560.14375 0 0 0 0 0 0 346.1752_165.3 - - - - - 346.1752 165.3 4 346.1877_181.2 0 0 0 0 451188.8603 90308.18782 598228.9596 0 0 1029270.761 71224.88669 199103.5531 140170.1011 0 0 0 0 243370.3762 0 0 0 0 94500.87141 310772.4478 97348.63223 123503.7626 0 0 0 0 0 0 0 0 0 0 0 0 49717.52 0 0 48765.07285 0 0 132599.7485 123396.0631 0 0 0 0 0 0 65333.88341 253677.859 58780.56507 92060.6499 0 0 0 296260.8267 0 0 382474.8708 296150.4153 0 0 373990.9526 153619.5019 0 0 0 0 61612.21818 344777.8487 0 0 0 182555.297 0 109544.8597 0 371433.4079 0 0 0 0 0 0 0 0 0 95335.70891 224189.6866 673759.1017 0 0 0 122018.2493 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273895.4837 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 39758.10095 0 106853.1871 301489.1124 0 0 0 0 0 169458.244 0 104128.2284 0 0 0 355467.0892 0 149016.4297 193981.2727 1086446.887 0 0 67717.91369 0 0 0 90409.18825 0 0 382879.9185 0 0 0 0 0 145269.1668 403856.9799 172462.7405 710860.2902 0 0 0 0 346.1877_181.2 - - - - - 346.1877 181.2 4 346.2062_219.8 1819616.555 956690.0546 618846.1773 1697255.412 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 227813.4933 0 0 434033.1198 848292.9716 428227.5996 273756.5617 289480.8074 442225.8418 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1669278.603 1350856.561 483090.871 99022.65029 1063972.751 231645.2358 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1702146.774 1624372.652 935487.7188 618013.5584 1345365.835 406487.4076 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1639240.864 1121682.067 546060.2258 1253094.22 346.2062_219.8 - - - - - 346.2062 219.8 4 346.2451_190 0 16557727.88 10413745.37 10353028.22 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 1803604.643 0 10451236.78 10381522.27 17193241.65 12645351.08 11863606.33 11733181.96 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 11937599.99 11657314.28 13132944.24 13804918.93 11114450.76 11009134.93 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 10342154.16 10305768.53 13802236.11 14206653.05 10116623.07 10051026.66 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 10347335.77 11004997.43 15490413.55 0 346.2451_190 C10794;C11898;C14976 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 M_[-0];M_[-0];M_[-0] Multiple InChIKey=YXHVCZZLWZYHSA-BQYQJAHWSA-N;NA;NA 346.2451 190 2;2;2 346.7251_30.6 8684278.891 12459984.89 13145185.53 11190647.97 1048374.523 0 6128201.083 7561851.831 2707579.77 7437094.591 4706803.099 4197127.659 5213466.279 4427979.789 7340605.926 6490365.342 6531615.466 6870789.053 7280814.093 4204313.833 5441999.651 3473205.455 6620203.589 5246043.447 2545333.178 2532250.335 5137372.963 5812584.2 6582793.906 5261713.646 6739961.01 5588143.175 3882408.763 5426442.128 6804009.84 2207100.068 2626776.479 3409281.819 6956498.078 6332105.251 4674393.615 4159216.059 5053276.293 4870180.237 1630515.669 1553802.449 8321654.826 8298160.34 11508940.6 16506818.06 13870333.49 12281998.21 5351921.766 5174679.175 4231421.23 6173925.323 5598954.633 6121564.097 5837242.194 4005761.757 5512423.698 4932057.479 3378229.348 4401837.188 4723048.459 4816262.489 5149368.352 4814330.318 5114866.134 4707358.659 6106945.239 5459736.219 4939455.303 4203427.952 4753922.053 4160391.125 5584099.727 4215354.148 3499232.543 4977834.046 4966406.612 4928566.467 2595835.474 4455127.792 4824362.532 3911098.844 5569280.704 4459382.915 4865281.509 4354082.689 4747147.765 4695050.242 3513650.58 2872239.721 13037367.36 12182891.2 12681722.01 15573123.03 12141605.61 12092211.53 5566276.26 5182561.626 3926811.107 4913783.939 3639516.209 4679089.012 4125747.338 6848620.988 3965898.589 1847872.594 5172866.238 5438200.7 3008019.727 4295552.538 6186365.006 6116434.47 5249093.477 5971424.653 5241294.772 4347342.339 5290323.1 5146069.161 4081798.507 4268205.378 6048310.888 4397231.88 5613494.383 5616487.333 2728115.522 4091504.949 4755490.835 5642257.717 4442119.95 4732635.049 3462851.217 4810354.537 5855713.299 6683682.664 3731138.641 4433237.658 3111862.016 3687905.373 11367749.27 11318430.94 15035808.24 13403262.62 10487017.53 11304521 6059372.973 5800222.96 5605652.363 5691977.929 7179202.354 5769699.712 4680860.482 4507306.691 4530127.581 3531469.414 5038435.759 4986923.46 3073570.731 3888684.183 2218360.976 3157661.083 2801960.82 5036411.176 5207990.343 5818999.926 5223059.532 4736944.36 5104962.045 3494263.963 5654053.311 4077077.103 3468850.744 3739818.894 5201655.696 4899125.638 4388412.94 5091309.91 2961034.14 4724650.994 5070141.376 3611193.267 3747091.665 3984683.339 4004395.654 12688022.02 12085627.32 16497354 6000904.621 346.7251_30.6 - - - - - 346.7251 30.6 4 346.7968_40.8 0 0 0 0 1315301.876 2278577.546 351097.2726 412563.5682 660889.0089 1100393.981 1228377.606 1197345.272 408106.8915 777038.6969 429263.6814 1356891.334 236040.4191 0 0 501258.612 518478.6624 2353959.285 0 1097336.102 1004624.126 1102673.773 544696.1496 575493.5523 1185997.011 0 984419.4876 627706.6467 1569528.473 0 698485.6295 1353757.153 1129265.746 2230328.926 751835.4826 1310862.769 1896214.719 2401680.061 883651.9352 802613.8865 974638.1917 989992.3414 0 0 0 0 0 0 0 0 1058934.15 0 561029.9922 0 0 2996634.205 738757.3736 943949.4303 0 1057288.259 930854.2228 887034.3279 416186.035 784756.2537 1170342.911 1135609.365 652665.3738 2254040.282 252974.0505 0 469986.7053 1154429.319 1059012.002 890942.9908 933462.0927 784127.8513 1186386.722 1210603.954 1159589.2 1372878.746 671705.9661 1333158.129 928712.7671 1078774.908 1022009.575 1437245.653 778401.0109 1119722.655 724539.7696 764152.685 0 0 0 0 0 0 0 0 1010237.059 667083.0366 1194542.969 823495.1511 1062852.998 1452150.17 2109267.05 1088164.526 3096989 1207140.225 1798686.516 1635617.018 509638.1965 802023.3489 1356357.957 692481.4183 1130709.916 1010685.163 213909.4986 101246.0336 541149.0254 936357.0427 302618.2206 0 989934.5002 0 1202396.128 1009612.072 1742092.52 537524.9615 915747.4326 603467.0058 1236785.39 1256511.492 855807.6237 565770.9354 1230212.593 834784.6058 1150117.628 1166710.176 0 0 0 0 0 0 0 341232.1628 0 264985.1691 0 409635.5298 885759.3862 1166286.089 591830.6411 0 398312.031 757108.4202 704823.3496 2563251.821 1387720.35 1678074.841 867497.9384 563682.4407 781222.522 248832.4281 216045.3062 1977886.403 1075323.295 794737.628 513311.2804 896227.6094 2047055.335 1676347.554 1183084.909 1189242.698 0 1222473.123 1107189.366 1268218.595 1468865.67 954735.0776 1663371.106 910848.833 915910.8192 0 0 0 0 346.7968_40.8 - - - - - 346.7968 40.8 4 346.8152_26.9 65732226.09 14777806.65 28361514.7 30315348.3 82087027.54 79527062.55 77791295.19 78983893.59 77275723.86 95427396.99 77194967.01 69293383.4 54806990.37 84195963.73 68759929.75 84153233.84 53849810.72 63812225.15 81806268.78 71517856.54 78697139.14 99649530.97 61173071.27 90475754.91 79970544.87 75183068.07 66095482.31 67369250.81 91965677.94 79781481.22 84934300.17 89288901.31 71537567.67 82742524.95 93128499.89 67860790.5 76744841.08 88865473.57 74850807.81 92618051.6 104568933 86617123.68 90446950.53 85388169.74 80480852.3 80294365.13 29541945.96 27069742.64 17207027.64 14503883.49 27598191.54 28050814.98 57551026.38 56498223.51 79703417.52 74001624.11 78861606.99 77093498.41 90466391.14 71267601.78 75456585.54 86407993.54 95786968.72 95074112.38 93757915.86 75761643.92 79748700.51 74596280.96 74466398.5 87630122.3 79546859.81 91409059.59 62240316.78 49125721.93 82535981.27 89827111.07 81693388.23 70614237.48 78936667.39 72910131.03 88285479.49 90282100.88 88425017.5 92944478.47 78824739.53 67887049.6 81809534.49 89135293.7 85208619.43 95026860.9 78702242.14 79458012.65 81669939.64 77715187.59 25906547.27 24509113.57 14064326.72 18030882.76 30012394.81 30281498.58 60989439.74 60011014.03 86653792.95 74099232.01 74670380.8 87564145.43 88134605.75 102829064.8 112097866.7 68379492.97 71321833.88 64479399.79 94132110.68 73813464.59 67274833.59 77422962.86 90701408.89 86258726.77 80509782.71 86176915.97 59591994.09 54691528.47 82235556.92 78339381.03 55845144.96 77759707.87 80324268.15 83933463.35 89072040.78 57212299.58 97279955.06 72014483.31 74295124.77 78971556.97 105379970.5 83407137.26 85774093.93 82926703.78 92513537.67 90969853.38 67887227.92 67185854.04 29691960.2 28169482.35 17450064.56 22334504.96 36813306.59 36175445.95 63534038.27 58008763.18 91494598.11 66417712.37 66609085.37 70039930.02 84347118.72 84809233.75 88433430.19 75374323.04 64297175.67 81327712.17 111248834.7 106706467.4 95345417.8 82161383.4 78964606.89 80848980.87 69186966.84 55097481.64 55062637.74 85601819.12 67039842.44 73856943.45 54573789.02 77435566.93 84978609.65 97188333.23 80609123.07 65026531.72 75173638.31 73056854.59 80976465.55 86398226.94 84077040.25 79599316.37 104476657.5 73531862.04 70812826.56 35117579.76 34306246.71 21716652.82 81328814.37 346.8152_26.9 - - - - - 346.8152 26.9 4 346.8446_169.3 263651.655 0 0 0 219443.8898 327607.2301 381849.7837 508498.0693 551484.1135 813010.6028 873793.164 791984.8019 726748.0896 834000.1005 737101.2562 846143.7373 767358.9413 629867.3968 863005.0859 769856.8382 800777.6604 1019578.278 654098.2794 651697.1909 824781.2854 865273.305 702795.5309 751971.9836 881468.8543 172103.8911 757902.9458 905668.5162 765714.1678 960403.2191 779864.8832 0 756840.2324 675665.2389 427484.9877 622713.5034 579305.859 792156.3947 779240.7115 673941.0825 585805.8122 555111.5215 0 0 0 130280.4479 0 177392.621 144426.3305 226921.945 575962.0013 461266.1048 523563.4152 613733.9611 805348.8454 719223.2627 568405.4884 791714.1064 841920.0065 483479.2904 594439.8793 434362.1334 451798.2823 687831.4077 695462.8601 592589.0161 689135.7784 715740.699 418851.0802 493852.3957 706256.9695 975903.622 803801.9819 539334.6356 946543.2625 850863.6063 890053.7599 866251.9992 928817.2535 733388.2337 738175.8751 544569.0859 700994.5937 804209.5536 617734.0312 999833.6988 759870.1403 525655.3572 790513.3077 724043.425 129006.3004 0 0 0 137847.5863 0 288485.8429 302875.0249 558997.6004 488221.2916 778832.4322 596009.1071 560440.8805 745271.8279 815729.2949 889430.3784 794827.0172 643015.1064 871008.9676 620289.3318 529669.9485 832309.0664 716802.6555 819857.2534 777964.6885 800084.0462 505841.352 475540.9625 652327.9106 700457.1902 528621.1676 364823.3541 640121.5981 750809.8699 878783.1481 432045.6967 877623.9691 527480.5169 808057.4062 446473.8654 683570.9291 757573.8701 758262.5066 742659.7187 825224.2944 541935.3201 759660.2378 672235.8343 125763.445 130766.2883 144576.8459 0 162772.8408 259772.6392 288109.1064 414997.2062 604981.8554 609245.1968 680551.7896 654287.78 884378.7496 672202.2443 751555.7936 424704.8887 898967.2455 828426.1573 994908.4848 1145193.276 896576.1413 803474.1188 852849.2926 615783.7253 825534.5019 737341.143 750094.5353 639190.4532 484575.5801 468068.43 553125.2523 694242.5551 588634.5305 693764.3342 688653.443 529411.9212 747598.5537 408867.1475 407757.1533 474266.4834 578580.8529 592857.2256 596781.5972 648175.7864 553847.3507 186544.8832 319244.395 0 0 346.8446_169.3 - - - - - 346.8446 169.3 4 346.8602_25.6 0 9468360.779 3394402.334 3016273.853 0 0 0 2836011.412 0 0 2239125.661 0 3213505.628 0 0 2080061.132 2772197.866 2178258.797 2485078.567 2827103.262 3160836.441 878117.2616 0 996873.7389 0 1284547.824 0 0 0 0 0 0 2792648.195 0 0 0 0 0 0 0 0 0 2111202.692 4015103.959 0 0 2468696.01 2357287.968 10657571.14 7614330.925 0 2944484.255 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 2435455.723 0 0 2421417.701 1803352.987 7287388.585 9695340.394 2573103.128 1859327.924 0 0 0 0 0 0 0 0 0 0 3106801.098 2764606.807 0 1585888.854 0 2661530.231 0 0 0 0 0 0 0 0 3958576.702 4251237.619 0 0 2526713.894 2550107.36 0 0 1189284.717 0 0 0 0 0 0 0 0 0 1967045.257 2152268.298 8355336.117 8074468.365 2040921.58 2176439.09 0 0 0 0 0 0 0 0 0 0 3246102.927 0 0 0 0 0 0 0 2567589.873 0 0 0 2357712.427 0 0 3107380.307 2160024.341 0 0 0 0 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1987291.774 137317.6368 419555.1154 943022.9814 168402.6568 1583066.271 1265271.038 567762.7464 3511679.781 1669320.885 841110.3233 2534213.211 1567478.149 568224.1125 1355120.571 0 390653.7506 511730.4647 489609.2823 276753.293 1292544.578 402555.4203 728934.0071 269444.6003 391207.8838 0 759177.0225 239523.26 560262.3452 342133.6011 2155573.536 408740.1025 358699.5596 293832.3264 556893.4006 649940.8537 288492.7359 219850.451 1324155.176 4662548.056 4718018.178 1224404.1 4210814.207 3426394.569 4572915.799 260710.5881 1166477.546 1479539.559 435769.0707 357372.2748 404765.7776 403860.7927 1107880.181 298926.7701 335731.6569 277013.6486 378248.5496 0 906521.8553 275319.7693 198340.7722 288130.0369 554903.8444 0 549080.4633 1105702.754 725904.203 416184.9114 289581.6548 1588325.214 1605830.965 339593.5328 369111.389 684468.2194 471422.4838 515968.0319 350071.9116 562797.667 1169211.362 1487057.144 340875.0799 244878.718 264853.0971 886186.5229 580746.1546 436555.2011 496842.2184 4066591.223 2805583.712 3585343.475 3377360.261 3588590.252 4346128.813 294411.2319 315565.3983 369183.8631 342524.9275 818229.2206 332859.2516 285091.0117 269218.5759 410928.6054 498404.4524 377898.5369 368979.1688 914240.8382 406650.1857 764324.329 464442.9976 354089.3383 552179.4803 227724.843 553706.0602 3144826.625 296979.0829 160793.4385 348181.9007 518585.0948 0 330842.0955 335670.302 309478.3309 427411.3099 563240.0561 703132.1749 258138.9292 0 560776.4594 310494.5374 500407.9865 1742525.529 413997.022 0 497875.1896 317360.2422 4078251.717 4331381.742 4325446.515 4480686.693 3999598.6 3671330.609 287023.2037 332528.0968 638559.2289 264353.8036 330926.6121 336863.2948 1173235.866 385807.8833 503055.7928 275938.6919 424690.0428 349826.5789 437935.5099 477770.1682 424038.2595 164023.9361 0 1186315.24 600106.2883 372493.7062 364750.9824 341455.15 574911.7524 421907.7254 300163.0707 526365.4371 659582.7364 997775.3872 723141.3969 324310.6971 340603.0063 296518.4692 954217.1022 465241.1732 321354.0697 451858.6358 350968.5983 349343.3362 545921.9077 4569516.991 3809394.672 5181524.008 465249.2155 346.9367_45.1 C04706;C04729;C18967 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;Butonate 2M-H;2M-H;M+Na-2H Multiple NA;NA;NA 346.9367 45.1 4;4;4 346.9887_44.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 119536.2962 0 0 0 0 0 104226.5414 0 0 0 0 0 0 0 0 383762.116 0 0 0 0 0 0 204090.8184 0 0 28876.3077 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31620.44849 0 45487.18716 0 0 0 0 0 37879.01178 0 0 0 0 0 0 71439.55729 43188.12714 0 0 51079.6695 0 0 0 102103.5727 0 0 62124.14047 68136.12095 41451.93428 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9109.098952 22513.12013 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11684.82217 316142.9136 0 273620.4829 0 0 32336.60299 0 78452.83976 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 62949.55461 0 0 93464.73334 0 0 0 74408.37172 0 0 0 0 50318.23062 0 0 0 0 0 82835.92109 0 0 0 0 0 0 0 0 0 0 80034.65468 0 55802.01274 0 0 0 0 0 0 0 346.9887_44.7 C18805 Pyrithiobac-sodium;Pyrithiobac sodium M-H Unique NA 346.9887 44.7 3 346.9929_42.6 0 0 0 0 0 0 10317558.76 0 33740163.17 20954060.48 0 0 0 0 0 24198233.22 0 8844351.093 4803945.157 0 8987515.68 26068613.65 16258402.71 0 0 0 24639044.68 9230892.745 0 0 35748351.18 0 19137070.45 0 20176222.07 23104742.1 29870888.99 23562963.81 29958746.67 0 45322879.96 0 0 4957889.82 0 0 0 0 0 0 0 0 0 0 0 0 0 26801993.02 0 0 13792090.37 20728535.27 31488401.83 23712797.92 0 25141745.35 0 23090208.63 20863176.81 0 17830826.67 0 0 0 13377557.56 24309748.63 21022547.11 0 0 28937184.43 0 0 0 27255872.89 0 0 42416807.24 31328324.34 23330093.39 32063909.67 0 0 0 0 0 0 0 0 0 0 0 0 20460606.12 0 31259299.29 33179987.36 41460914.61 19818650.61 0 12196352.83 0 0 19582385.2 0 19909840.34 22891088.07 0 0 42318203.99 0 0 0 37923911.46 5278977.841 0 13910232.2 15881406.48 16315429.32 34515928.28 0 20329239.93 19591489.5 23466725.42 24621413.11 0 29782165.18 0 24515291.31 10254449.98 25652430.37 0 0 0 0 0 0 0 0 0 0 0 0 19126729.55 1947546.61 2548194.096 37091240.48 0 18149862.56 3772431.438 26847854.1 0 21242493.78 0 15097080.12 17250280.63 0 13596701.98 0 0 25599208.08 3319321.828 30324313.32 27083960.98 0 0 0 0 42657384.46 42313691.85 13197127.35 24203845.92 21886515.64 21006908.17 22746778.04 25101313.56 0 0 0 0 0 0 346.9929_42.6 C05695 gamma-Glutamyl-Se-methylselenocysteine;5-L-Glutamyl-Se-methylselenocysteine M+Cl Unique InChIKey=IEFQLTYCECVOLL-UHFFFAOYSA-N 346.9929 42.6 2 346.9995_31.9 2947999.091 16382784.22 15863126.23 16061545.58 3101742.684 2124382.688 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3304135.988 3587623.567 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 689948.7365 3749713.86 4418860.811 22161467.47 23051684.01 31608784.32 31930997.22 27593382.55 26317534.15 3380946.29 3465028.019 1042082.235 993216.3734 0 0 0 0 0 0 0 0 2738936.39 0 3555497.828 0 0 5025112.101 0 4332743.877 4777635.632 4306189.883 0 0 0 2982985.99 2676129.831 0 0 2568668.438 2084555.211 0 4284579.408 3722099.093 0 0 0 0 1201277.412 3055052.634 3767496.467 4405522.907 25026449.85 25764354.91 24271123.04 27487261.45 18438125.16 24659937.35 2054198.087 1616601.957 0 2919329.661 0 0 0 0 0 0 3270626.701 3492356.569 0 1394602.494 0 0 6726517.083 0 0 3803434.293 1109038.742 1908671.306 0 0 856440.4157 0 0 0 0 4792573.298 0 0 0 0 1792816.417 0 3248351.716 0 0 0 3438956.817 3945911.957 28224981.21 26287144.21 24752566.51 28738897.5 26138109.03 24161319.3 1433361.847 3442519.44 1371567.293 2556469.013 0 1340516.189 2058017.693 0 0 0 0 0 2510271.192 0 2457333.116 0 0 3994256.795 0 3750145.121 3411362.211 0 3413164.124 0 0 5191110.748 2613358.874 1960319.48 2444029.726 0 0 0 0 0 0 0 0 4716309.488 5815495.18 27046378.48 27295199.98 27868606.14 7797881.074 346.9995_31.9 - - - - - 346.9995 31.9 4 347.0624_60.8 1357300.36 302013.1827 198282.8721 235474.3578 0 0 0 0 0 0 0 0 0 0 0 0 384685.5704 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199828.1182 228042.2004 331024.8483 299638.2202 276875.335 301652.2307 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144284.2717 332998.0531 264479.3681 197063.1735 213582.6538 200397.006 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 876731.3013 0 0 0 0 0 0 0 534720.0407 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363644.7806 0 191477.1584 185865.6654 226796.0955 173340.2081 142947.0802 165074.3255 0 0 0 0 0 0 0 0 0 0 0 427852.5318 0 0 0 0 436423.8491 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198371.1032 198872.0232 171519.543 1112362.523 347.0624_60.8 C19413 Doxefazepam M-H Unique NA 347.0624 60.8 3 347.0733_21.2 0 0 0 0 919951.5155 837339.6765 112376.9115 64386.11337 1952509.1 131585.6414 257095.3601 470691.1317 844475.1486 167635.95 194722.2688 164515.3425 109871.1648 150178.5655 82982.02988 70418.80489 136150.4787 71218.40741 76639.54554 365526.3124 652358.8708 441485.8741 468434.5422 468218.4589 53776.45735 897504.3718 435662.9661 277099.1251 251321.5904 287751.4623 187314.9602 982139.0775 703324.2785 400359.4991 181867.5204 402730.745 76199.66178 619348.2172 396527.9588 0 605848.684 847340.299 0 0 0 0 0 0 511362.0732 268909.9919 152163.3245 34111.06063 151430.3527 79338.97677 126754.2461 1301734.413 117490.0188 313411.6301 495055.3536 216149.4144 0 95960.30517 105464.9009 307610.5346 842145.0076 1128918.603 65569.81818 628441.6053 300674.5347 0 965804.5509 368350.7372 199853.9526 365605.0598 539113.0708 906512.6444 448083.0926 189437.478 175657.9744 862322.5724 585525.7906 710256.3428 343951.815 211559.5934 181566.1709 411141.4995 111467.4192 492959.5839 375781.7745 1053954.671 0 0 0 0 0 0 256550.9882 264487.9956 392591.8345 281251.0115 418818.3046 0 377515.6231 0 385899.2411 2782078.85 341354.9409 235191.0488 781372.9731 200987.9507 251244.7629 183363.8322 243219.84 261740.4617 186138.7957 297200.9853 311914.0472 227646.2616 321942.1531 253081.1409 716682.9046 314014.6405 223128.5793 337141.7977 0 505956.1196 327323.3996 316948.2035 506334.5078 235494.4158 782583.3931 195518.6716 549011.7181 226240.3176 632608.533 257425.5711 378925.0837 505411.7471 0 0 0 0 0 0 241552.6301 217605.941 212131.6156 182171.7078 166201.5704 239519.1702 408030.4341 193138.2773 245797.4113 280335.701 219236.3369 472602.0769 462336.5555 0 510523.7147 166882.7086 172553.4779 663232.7477 179351.3661 375407.9149 190786.9234 247083.1455 0 153532.487 219752.2234 515387.0287 302996.2135 731361.1755 380990.1959 0 283145.424 393459.0746 496940.769 638035.2772 679626.3013 542599.3766 677915.6023 544977.9406 419074.6521 0 0 3004178.897 61700.04896 347.0733_21.2 C04415;C05158;C05839;C06739;C07605;C16827 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;p-Coumaroyl-D-glucose;1-O-(4-Coumaroyl)-beta-D-glucose;1-O-(4-Hydroxycinnamoyl)-beta-D-glucose M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;InChIKey=GVRIYIMNJGULCZ-HOGNNMCYNA-N;NA;InChIKey=MOLPUWBMSBJXER-IVSUPLQZNA-N;NA 347.0733 21.2 4;4;4;4;4;4 347.1358_74.5 0 1471725.897 3805242.847 4166259.716 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 3890005.568 4289507.895 1530509.448 1853220.149 4708118.126 4988536.555 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 331128.7935 0 0 0 0 0 0 0 0 0 4114584.886 4467799.868 1507790.379 2274009.632 5135905.824 4927949.786 0 0 0 0 0 0 0 0 0 0 831805.6699 749214.5999 0 0 0 0 0 0 0 0 0 941990.1767 0 0 0 0 0 0 0 0 0 804106.3424 0 0 0 0 0 0 0 0 0 0 4930614.876 4424813.134 2309012.621 1922764.233 4639188.332 4696871.12 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 4829792.2 4741703.999 2204509.897 0 347.1358_74.5 C17011 Leonuridine M-H Unique NA 347.1358 74.5 3 347.1698_211.6 1285738.564 1208616.006 904721.1944 1218162.933 1489402.041 1146680.579 1710865.48 1618307.904 1862226.042 1578002.446 1639441.575 1731566.346 2088151.127 1666290.077 2011770.495 1898324.875 1734601.546 1871446.104 2255494.498 2345504.998 1859446.212 1911118.358 1754293.115 2543779.987 1112991.745 1155315.102 2194137.477 2890514.982 2053182.318 3364799.324 2379192.44 2117950.285 2172499.679 3033727.753 2345427.761 3653523.184 2569581.617 2313727.254 2271871.145 2524735.537 2175983.339 2372166.323 3403184.297 2496583.054 1539012.451 1520894.844 1651513.833 1773646.86 3742774.884 1333032.683 971357.2252 945862.6779 1351074.746 1261649.96 1855089.92 1566132.46 1553960.833 1459508.909 2074039.49 1282777.628 1409912.229 1268549.245 1429282.032 1770421.009 2862105.546 1899368.733 2278118.627 1926098.716 2124059.388 2096183.449 3369676.324 2125481.316 1073286.751 1055874.807 3016725.205 2620037.483 2197929.936 3098811.475 2337151.708 2960660.622 2792594.656 2468930.729 3509478.61 2616900.074 2486727.903 2578289.82 2645973.773 2712681.622 2571022.259 2281130.452 2539200.148 2586984.333 1900505.899 1894802.176 1680468.769 1850096.689 2967877.322 2943715.511 1451939.628 1538478.673 1885619.998 1639705.147 3689569.478 2984824.72 2397846.487 2275024.816 2428404.456 3066915.178 2696313.091 2719576.472 1821389.488 1892950.475 2133853.421 1803041.528 1938016.141 2335022.946 2030482.224 1906546.274 2164310.493 1945548.117 580175.3069 595447.8203 2204535.75 2289783.431 2081573.177 2266943.054 2210260.7 2250055.306 2524358.105 2091143.685 1861625.629 2369244.978 2829177.986 2632610.6 2562211.841 2269729.341 3405130.794 2245236.958 2645923.711 2563599.395 1396925.163 1339451.518 1059706.163 2110458.551 3125020.974 1898624.935 1131100.301 1236213.895 1664964.518 1715126.638 2493154.835 1805971.219 1503045.364 1664867.458 1401663.01 1407668.797 2637591.255 2468771.294 2422495.552 1839429.472 1711989.293 1527265.414 2438293.261 2593327.917 2550374.093 2118224.779 1697006.649 1246975.224 1279672.113 1578097.01 1826556.293 1979068.582 2207213.287 2712837.021 2034150.929 2101384.073 1819169.788 2267423.504 2830250.187 2948283.502 2162741.906 2805539.267 3026048.054 2150784.034 1911515.617 1571775.778 1596551.935 1541722.183 1668326.215 2732700.112 4196910.695 347.1698_211.6 C17638 Schizonepetoside E M-H Unique NA 347.1698 211.6 3 347.1845_69.2 669349.7267 813151.2897 800557.8314 872589.101 0 0 232055.9717 0 138731.0896 0 0 0 0 0 0 0 0 0 0 0 296069.4825 0 0 0 0 0 0 77497.04109 0 0 0 39308.61753 0 0 0 0 0 0 0 0 0 0 36034.45722 0 0 0 317808.9402 162438.5403 353949.4065 326242.2736 805832.6968 816819.4009 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 107609.2511 0 163083.2659 0 70506.78327 0 0 0 0 0 0 0 0 0 136787.3375 0 0 0 0 389518.3299 243430.5289 431461.8291 630468.6651 221047.5993 748962.5518 0 0 183175.6788 115321.5754 0 0 0 118397.7299 0 0 269077.596 150947.0183 0 0 0 0 0 0 0 0 0 0 0 0 0 247825.2377 219236.6066 148043.3228 0 0 0 0 0 0 0 0 92868.25023 0 0 0 0 0 546133.1056 556129.1329 0 233486.4576 213806.2909 383190.0486 0 0 0 0 0 118699.1978 0 0 235232.6493 0 443967.6572 0 0 0 118609.42 212112.6232 0 0 0 0 0 0 184706.6935 0 0 0 0 0 0 0 0 0 0 0 0 121073.7027 0 0 0 344341.9228 0 0 1373486.909 347.1845_69.2 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 347.1845 69.2 3;3;3;3 347.1977_143.6 449783.0094 694110.5729 3793530.961 3824863.508 276228.5208 305753.206 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220799.1142 255481.5512 0 0 0 670350.0955 0 0 0 0 0 773498.4709 0 0 0 0 0 0 0 0 224436.6387 252874.3659 3943801.538 3973654.43 633719.0063 261951.7905 3708423.218 3714174.024 308059.7805 387123.243 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331134.4949 272389.5986 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346539.5698 251043.2893 3698822.092 3702862.524 425060.5332 342099.0752 3808723.941 3743315.48 296919.0937 313918.081 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299298.2275 373015.1581 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180222.3644 350635.5663 3438807.378 3530979.829 290323.8029 647437.6497 4055518.915 4020717.175 435387.2692 458248.6361 0 0 0 0 0 0 660776.178 549830.0209 0 0 0 0 216390.9603 422811.8098 221306.7527 0 0 472330.2252 495190.2122 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322423.0499 490237.1633 4312454.447 4298985.176 846047.3913 760196.0956 347.1977_143.6 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+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl Multiple InChIKey=JDSRHVWSAMTSSN-IRQZEAMPSA-N;NA;NA;InChIKey=JGUNZIWGNMQSBM-ZJHFMPGASA-N;InChIKey=RGJSGXNKRWWCOQ-QMEIEYGNSA-N;NA;NA;NA;NA;NA;NA;NA 347.1977 143.6 2;2;2;2;2;2;2;2;2;2;2;2 347.2183_237.1 42064336.59 30081022.97 25648964.3 25704489.83 142239.7016 297845.3486 368771.4406 157994.3638 1280631.44 0 287777.9958 59799.97752 292105.9658 0 159300.7243 56127.90459 352469.1031 389989.2707 37478.19354 280101.7128 470767.6303 124808.2792 1037464.095 2842940.555 851487.9435 833300.5527 200970.0015 226047.142 0 525361.4993 127862.7176 596902.5091 536449.0359 414907.0217 450737.7505 150176.5774 600918.945 364728.7417 37396.68751 118937.8076 427292.0889 303494.6219 33098.2634 5084661.95 926739.7415 936041.3905 29590687.02 30594025.31 27209354.85 28365629.03 37624999.21 40139543.29 388735.2544 491879.8321 277083.9815 111669.5008 1346726.887 489071.8007 514024.8532 376881.8263 331159.2372 1847574.83 4668520.351 858666.5201 902150.5052 245988.1358 2120651 2572613.578 217223.4708 197570.842 356194.0925 263478.7759 1963128.696 2018035.946 451833.1616 733671.0124 873395.0181 1005740.409 335358.7146 459558.1411 522589.409 595309.722 865031.9766 440530.007 273597.9843 353275.1284 428380.0935 1654999.419 496768.8475 295299.674 526215.4686 444189.1869 1946395.43 1784128.962 31584444.72 30004805.52 22260091.98 28452516.93 35242984.73 34796567.58 243664.0576 296445.008 124590.4822 800044.1623 328307.9792 149191.9801 1227465.419 69608.49808 211526.2122 540848.4797 113692.9177 289012.6946 225495.3304 426337.6124 1195134.805 1198225.737 430767.2182 412752.5022 368338.1315 579830.6422 1790335.411 1908730.216 451046.2042 931737.9833 2751215.628 429215.8872 184491.134 1959672.212 2871945.589 1072301.215 330380.5002 1373714.315 319482.9357 132094.1915 915763.1502 1469903.463 288100.357 1729395.949 828504.6087 680781.3878 1744235.587 1741313.455 33044056.23 30641614.73 27739135.7 19077223.86 25134757.1 21827786.74 0 0 0 0 5689491.011 0 0 0 665692.6393 731672.9635 2336989.37 0 0 0 0 1225317.449 0 403350.5654 683931.8512 870004.8148 864096.3085 0 172718.9816 608633.741 562768.2924 222204.3284 505759.561 0 0 4553385.296 198572.9981 0 204249.5341 0 0 1851929.653 657623.2226 773871.6638 948030.5977 42305321.65 36289106.09 22621980.61 26372765.99 347.2183_237.1 C15322 2alpha3alpha-(Difluoromethylene)-5alpha-androstan-17beta-ol acetate M-H2O-H Unique NA 347.2183 237.1 4 347.242_221.9 15071120.24 6432691.748 5385180.879 5188389.104 3411323.472 3364937.282 8140687 7596046.538 7502430.072 6974250.614 7025864.875 6763881.712 8433894.085 6602578.898 8176015.022 7420742.467 7527786.858 7237034.825 7442445.106 8170705.307 6439217.773 6423948.56 7651708.818 8195563.361 3080376.092 3093129.477 7849723.685 7667032.547 6603731.301 7060203.52 7606566.588 7722957.756 7531481.695 7566875.188 7685444.916 5229880.579 7889647.234 7814162.992 8463226.896 7773233.633 6857516.437 7514472.4 6402506.503 5818127.168 2908370.378 2777236.637 4672853.998 4635435.061 4898100.328 4977275.04 4533002.51 5270478.773 2645434.273 2847229.406 8761804.054 8834708.668 7384250.534 7379331.625 7311615.842 6897630.416 6853619.737 5802930.892 6758114.652 9355856.083 7494220.084 7699136.632 9007684.328 10775571.78 6898513.527 7224243.413 7817818.145 6671879.245 2713859.671 2765488.851 7029343.017 8479245.669 6573861.839 9749372.863 7236888.418 6797880.67 8458468.754 8593104.702 6606653.446 8108281.706 6564159.169 7960284.063 6742098.787 7438777 6567285.424 6404340.062 7701617.308 8659009.588 2564199.309 2481007.878 5099940.601 5077666.27 4411631.83 5903813.606 4507478.353 4490641.515 2519157.036 2517928.972 7768233.219 7944991.758 9054818.174 8247676.975 7140217.873 8894215.83 7168994.631 8311334.077 6667562.384 5853465.785 5965453.808 6154872.877 7229565.02 8114306.821 7646926.519 6191532.341 6870388.026 7340217.594 2471214.881 2588129.696 7547364.07 8200970.554 7810284.54 6730900.157 7402152.903 7584198.337 9369957.225 8414062.365 7688749.344 7793020.584 8173767.431 8094066.767 7696932.404 7167594.993 7737114.176 8009838.17 7957486.77 9001275.851 2088915.797 2050796.543 4907535.525 5012864.468 5286722.463 5015414.637 5115408.25 5138463.939 3161767.207 3281483.423 7894234.201 7143747.342 6436546.451 8332833.326 7253747.743 6876955.63 6798474.226 8156152.577 7241004.524 7576155.324 6226398.162 5684249.537 7519575.766 9910826.054 6558402.443 8776960.204 7797026.531 3371199.726 3276649.554 6555625.83 6573507.523 6142300.025 6897551.868 6385550.975 8060743.84 8069249.484 6271266.359 8015356.126 8696031.189 6599743.455 6978497.746 7118117.752 6920425.296 9085707.879 7961370.561 2830425.954 2924992.63 5897324.411 5787862.901 5859565.478 11136960.22 347.242_221.9 - - - - - 347.242 221.9 4 347.242_50.4 534909.8082 8050867.282 2788813.277 2756754.329 15642.04121 18122.87263 15071.31641 0 16346.58276 15429.41586 50665.96506 74590.14155 27100.9809 39348.00654 26788.0537 16619.92351 31120.58353 39983.33253 638667.8198 15938.33238 0 71596.0221 33355.51756 56207.94574 58455.9943 152846.2262 71013.51851 223654.2308 57160.69186 248407.6583 33370.69641 34241.11245 301196.3023 16025.76256 22861.70994 135984.1012 15637.91256 20051.92246 19681.43706 0 269705.4078 178722.7672 22206.83359 34440.25897 138967.8991 17615.53471 2793944.214 2640309.712 8599005.467 8259491.376 3401061.037 3446767.764 71157.22827 0 0 0 0 0 0 0 0 0 0 0 39443.22949 0 0 0 0 0 0 0 0 0 748952.0179 890579.5573 0 0 0 242009.189 999375.3753 0 0 0 0 0 0 0 0 0 0 0 0 0 2873833.087 3088742.112 7382785.852 8527290.636 3256644.384 3378772.009 113223.2505 85306.39472 11592.76385 6963.734313 0 96234.52994 27454.80099 38980.97179 71053.28578 12860.82478 84775.14484 18374.33116 33358.83023 4539.283344 10154.48612 5520.903015 5249.423486 42942.14434 14123.24796 22757.25106 6154.499807 5366.948969 38685.64022 61230.58397 531635.6535 90402.0568 277980.5337 5518.300975 404288.7697 34724.46767 25403.74279 6323.198747 48710.86749 537802.9224 0 87177.6953 9991.208101 98575.06511 0 5710.85195 101435.3578 44185.48589 3128436.658 2984402.023 6579781.496 7822909.965 2939612.369 3036603.41 0 50655.47069 0 0 0 0 0 0 0 46999.18836 0 0 524115.4639 0 683128.2504 0 291110.7197 0 0 0 1685110.06 0 0 0 0 0 0 217235.3476 0 0 0 0 0 37180.03581 0 0 492359.7716 0 0 3016386.795 2945323.518 7908681.097 200170.1957 347.242_50.4 - - - - - 347.242 50.4 4 347.2483_190.4 0 1443592.102 1004582.691 999388.6834 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1004599.111 1007292.256 1632671.722 1006741.332 1145892.139 1198464.375 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 1118730.89 1076117.842 1200076.358 1240746.838 987872.5444 984610.794 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 0 0 0 0 0 0 0 0 0 0 0 859684.3225 908078.1403 1304946.231 1385747.665 1009825.869 919287.3005 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 936014.7036 1001995.675 1558720.935 0 347.2483_190.4 C10794;C11898;C14976 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 M_[+1];M_[+1];M_[+1] Multiple InChIKey=YXHVCZZLWZYHSA-BQYQJAHWSA-N;NA;NA 347.2483 190.4 2;2;2 347.2574_202 2024904.383 17363339 11702800.49 11897633.32 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 12801051.85 13059257.95 17413072.53 11690164.54 13291550.03 13577989.04 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 15378481.28 14197642.56 12249297.54 14025703.46 13746094.12 13015236.26 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1105833.483 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13856509.44 13856071.36 15375271.1 13857316.39 12368437.94 11914429.23 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 14135011.15 14018305.77 16741300.52 1528410.653 347.2574_202 C10759;C14919 6-Pentadecylsalicylic acid;Anacardic acid;17beta-Hydroxy-2alpha-(methoxymethyl)-17-methyl-5alpha-androstan-3-one M-H;M-H Multiple InChIKey=ADFWQBGTDJIESE-UHFFFAOYSA-N;NA 347.2574 202 2;2 347.8757_205 208528.9897 0 0 0 0 0 434721.0039 704341.2981 480185.3665 368965.0816 770863.8072 374668.2083 301853.5171 711284.8171 479002.0172 511251.0511 534592.0782 591903.9037 353958.1399 522655.5584 587063.4055 712321.4846 341417.431 685515.974 962590.263 660919.4208 327935.5141 373590.7958 680355.3369 117337.4596 404150.0791 582318.9488 538120.0075 928657.8811 402203.6354 0 473014.84 814007.4547 933306.2961 550989.0042 629493.4346 0 512768.8 844650.2652 706702.176 823080.7697 0 87825.61217 0 0 0 0 0 0 335102.6733 291568.4414 280038.1117 346816.9376 423606.9563 441398.827 391198.4687 661680.7273 581879.9721 1669793.057 1628940.703 835964.8733 675980.6662 788850.8023 634539.6163 665056.5084 567021.8749 498442.8913 604566.4077 644473.8461 671164.1234 689150.1667 533986.3859 678212.2404 687232.7993 638964.9893 532317.383 477499.0677 401892.7965 591488.3448 627306.8586 668930.7839 728351.699 696778.6837 679224.0568 776345.0194 526610.6465 557739.0063 710195.3132 670320.0016 0 0 0 0 0 0 0 0 39795.17993 216650.0981 202565.0296 621465.0803 498287.978 315703.534 388600.1125 683777.5706 799248.3087 774244.4193 788498.169 453386.093 638980.5009 760746.5417 803319.5742 703415.97 826146.0108 560525.7076 768597.1679 529323.8171 748968.1605 779328.5235 709405.8434 914551.1169 734535.5862 928731.9843 856122.9903 837701.9883 821887.6557 787762.9594 548981.5641 653756.2607 0 892380.9966 896185.528 810426.3501 819663.6184 763389.0887 878429.2952 841993.4035 0 0 0 0 0 0 122644.8492 99293.17759 150543.4292 212466.1296 391328.1921 459735.5812 495981.4404 630680.4132 208026.7036 163350.749 667881.9357 765371.5214 750856.8767 830645.2401 767938.4668 591621.4241 447276.2087 597365.4141 387467.4072 710643.2269 682732.3735 746038.9984 370250.928 590879.2954 893766.9287 635975.1699 993664.9769 718572.8502 426758.7583 560375.0431 663625.3012 968729.311 986213.662 449405.3601 1095342.799 330965.0582 806004.6145 705877.0641 1181829.863 252133.5498 153124.6737 184869.2628 83234.4572 347.8757_205 - - - - - 347.8757 205 4 347.8835_154.4 746564.499 260565.0408 117554.8667 123601.8151 542254.5607 359275.2625 1771519.252 1630896.493 1383985.405 1246869.929 1089548.492 1174790.237 1231918.638 1319612.499 1644207.188 1112247.217 1491756.549 1927640.247 1528656.379 1712993.421 1442048.954 1084230.323 1767633.388 1597037.094 1058421.896 922717.5595 1682845.988 1288364.921 1331132.993 1005787.396 1502981.682 1490906.546 1328789.593 1382332.302 1376503.987 867326.2034 1378540.482 1163450.615 1133315.449 884535.7499 922023.1742 445760.7437 318489.5682 456956.7742 617418.339 594204.8975 158318.6735 193408.3401 207448.6564 195441.8565 106217.543 119549.4852 1574710.392 1762204.391 1483728.211 1734447.622 1764810.674 1862600.417 1836037.083 1610372.104 2051881.196 1841621.654 1178802.096 0 420613.0772 918598.4873 1010212.884 939005.7505 1124053.77 1190932.09 1231688.792 1143728.267 1527392.205 1572727.972 1209968.268 949681.4557 940371.3747 1083154.434 1100158.399 966803.3182 957499.6621 1027399.639 1056971.136 971025.4773 1250087.293 856447.9703 1082945.302 1142343.368 1305171.966 732831.8366 1360149.663 1077615.48 928442.8033 831825.2941 0 121105.9306 132965.9156 0 0 227414.5477 1719192.269 1830163.26 1162001.176 1291529.33 1461110.244 1554609.855 1280075.529 1211996.89 1327899.676 944896.0442 1040979.139 1485417.679 886962.9099 994628.3466 1337220.375 1320861.071 1438560.513 1144380.318 1249601.281 1320704.29 1950509.482 2021753.935 1430371.366 1381207.762 949608.735 904942.6118 1219679.662 1009469.987 682721.3939 804677.0589 904657.7761 1105369.034 947850.0575 1318669.541 920827.1893 1141241.77 1175591.488 1199621.39 928896.0717 1039675.224 923789.9668 923703.2989 165652.6869 271576.731 247092.5517 533043.7799 555794.6274 606100.2522 1642329.021 1802659.453 1270314.575 1849407.123 1618508.451 1909026.5 1527118.05 1239621.768 1242908.974 915027.6152 1522296.07 1441994.152 1050066.41 0 1004151.956 882811.9799 863877.3609 1105516.79 974224.4125 1731473.27 1836546.032 845219.3301 0 0 733886.1695 0 544832.4935 0 0 519093.8553 1209599.196 720827.061 791254.6172 768542.524 415861.6528 0 695064.0024 554534.0537 756899.8024 469421.8354 0 0 815141.0163 347.8835_154.4 - - - - - 347.8835 154.4 4 347.9132_33 1628646.658 0 0 0 2658584.188 3917103.986 1437739.857 1327953.952 995543.9713 2161145.32 2032896.306 1159971.172 826652.207 2336195.674 1257633.478 2062893.501 1437736.935 1335798.046 1335836.519 1666081.546 2322004.278 3710636.59 2886749.584 2050963.972 8675420.925 8742443.685 1618277.961 1971052.051 2143602.396 1714194.375 1862773.895 2338644.062 1986980.573 1356212.073 1351420.246 1911869.733 2476066.677 3178769.079 1780301.82 1692481.765 2811015.384 4651888.912 2992293.97 2744542.933 6260385.477 6468279.292 0 0 0 0 3262776.406 901909.4576 2551471.364 3066957.045 1548158.456 2696784.266 2087088.444 1747636.161 0 1599858.916 990700.7439 2202435.422 3295619.57 2029548.786 3170318.863 2377155.652 1531341.435 2808781.059 0 2259490.497 2213372.747 2357334.31 4355448.507 3842803.291 2468044.934 1975229.904 2259183.269 1638760.062 1680833.572 1929157.307 1758897.938 2517263.363 3218822.287 2075890.906 2780946.182 875242.9781 1805305.693 1571277.846 2776769.274 4852820.757 2173327.875 2717861.985 9392100.187 9666144.511 1575654.452 1307212.388 0 1683877.838 0 0 1964579.099 2304839.114 2390669.386 383505.5157 2002712.891 2384774.008 1989951.142 2411211.283 3521798.973 879469.8912 1888663.226 1973778.715 4358472.259 2194957.822 1742290.585 1751096.419 1861200.265 3083315.477 1944009.434 1905221.021 2525111.596 2478561.125 2310559.057 1865350.547 782596.0413 2715578.617 2354987.058 1621719.53 2336994.228 1275296.987 4270926.341 1420389.414 1769307.595 2099099.982 2839125.759 2178119.836 2403613.722 2969214.486 4560433.015 4637403.602 8979834.166 10111890.15 1131552.928 599634.2367 0 0 0 0 736308.9099 701377.2012 1770433.996 807144.6973 588868.5499 756176.08 1590295.238 2111450.929 1708990.152 2653525.991 711313.5673 864421.6148 1748644.661 4768751.586 3558323.237 2665454.538 1070466.904 3624855.993 2071356.367 1568667.528 1224837.854 5797910.779 4776768.077 2009924.628 1454477.514 2089741.752 3979810.993 4827184.747 4951496.963 1937725.167 4916751.745 5461440.298 1123055.047 3862407.12 3752659.515 2837101.09 2677585.935 6597234.988 5932273.546 0 0 0 711336.3061 347.9132_33 C11274 Tetrachlorosalicylanilide;2-Hydroxy-3456-tetrachlorobenzanilide M-H Unique NA 347.9132 33 3 347.9749_26 1475158.05 1174669.845 1145805.104 1079309.745 0 0 0 0 0 0 0 4862758.835 2011983.609 4409749.843 622738.8916 0 3762615.076 0 0 0 3137978.868 0 0 851105.4754 0 0 2968168.754 1430714.191 1115802.543 0 0 1505388.546 0 1296206.535 0 2141841.437 2929782.798 0 0 4973960.653 0 0 0 0 0 0 1560573.641 1070308.977 1157513.268 2098178.027 1376795.886 1549577.425 0 0 511369.1018 0 5638492.631 0 0 1503905.665 0 1423569.967 0 0 0 0 0 0 0 2733799.676 0 0 0 0 0 0 0 3880882.659 0 908880.6927 0 0 0 4665506.451 466581.2117 2508624.745 0 0 0 0 0 1979308.966 0 0 1480183.825 1417305.752 1622141.789 792898.9919 793344.8431 980693.5452 0 0 0 0 2444342.515 0 0 0 0 2527050.658 4489544.268 0 0 0 0 0 0 4059598.007 3735157.795 0 0 0 2246262.155 3062949.275 2804243.402 4803890.827 0 0 4210992.544 2830710.008 0 0 0 0 1124694.838 0 2919729.362 0 0 0 0 0 1040760.832 830739.3632 690740.2465 1828541.297 1503948.685 1409677.342 0 0 0 0 0 0 0 0 0 0 4410851.369 3899435.613 0 0 0 0 0 0 0 0 0 0 0 0 3662172.18 390453.4146 0 2310613.629 0 0 0 2835662.038 0 4191535.743 0 0 0 0 0 1717496.872 1282442.284 1717226.98 2119028.308 347.9749_26 - - - - - 347.9749 26 4 347.9971_34.3 0 1045825.924 890401.6169 880705.792 0 0 769242.375 0 3831007.115 1983438.681 0 0 0 0 0 2533460.589 0 658566.7647 0 0 549774.9817 2658522.308 1433369.82 0 0 0 2815593.664 592886.0197 0 0 4289917.112 0 1944361.589 0 1903576.074 2202219.217 3703807.351 2329469.623 3462231.398 0 5491194.595 0 0 0 0 0 1678202.98 646826.4657 520168.0041 657410.0942 186501.6507 163175.1097 0 0 0 0 0 3032123.83 0 0 1145710.674 2298456.56 3632903.102 2503643.581 0 2985749.643 0 2668247.298 2243890.584 0 1910648.21 0 0 0 1184959.039 2878915.829 2352868.736 0 0 3341772.463 0 0 0 3070313.316 0 0 5211871.499 3222282.059 2784990.214 3483290.261 0 0 0 0 48461.71323 73878.37235 60805.3884 88253.72802 136709.3781 129050.6793 0 0 2564575.509 0 3557133.653 3944698.462 4752225.826 2392958.21 0 1563929.536 0 0 2364933.305 0 2416232.944 2637555.64 0 0 4958830.381 0 0 0 4173894.423 660908.4776 0 1585919.422 1892352.296 1885335.314 3664103.222 0 2403548.082 2325643.693 2510495.29 3013535.592 0 3515071.385 0 2814582.66 1155583.825 3078405.247 0 0 85106.00732 420527.9176 69448.64446 766877.7101 242761.5548 282063.6327 0 0 0 0 2037791.101 0 0 4284546.761 0 1877087.198 283624.2294 3024652.056 0 1808264.639 0 1407611.718 1667612.627 0 1200394.844 0 0 2870914.295 0 3678679.812 3158654.973 0 0 0 0 5424491.998 5125466.477 1116761.56 2413332.308 2401310.382 2267288.886 2330810.909 2652245.774 0 0 683532.7975 312068.3667 806087.2992 2193409.332 347.9971_34.3 C14949;C14950 3-(26-Dichlorobenzylidene)amino-6H-dibenzobdpyran-6-one;3-(24-Dichlorobenzylidene)amino-6H-dibenzobdpyran-6-one M-H2O-H;M-H2O-H Multiple NA;NA 347.9971 34.3 4;4 348.0046_27.8 0 602912.1919 622574.2995 671707.1516 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1916585.749 1201299.282 1117168.145 1654195.323 1442167.154 1765409.28 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 1025900.17 1061092.274 718471.9993 915051.248 829279.0369 1049974.186 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 914019.5828 793619.6635 2295744.918 1430986.804 833827.0325 953431.7764 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1264083.982 1524418.154 1847740.079 0 348.0046_27.8 C18394;C18989 Anilofos;Fosmethilan M-H2O-H;M-H2O-H Multiple NA;NA 348.0046 27.8 4;4 348.1723_211.8 0 0 0 0 170729.631 133692.4799 135168.2397 220902.3512 151374.8331 152360.9552 157909.8368 171334.0016 209795.459 163492.3292 184126.2019 180183.9958 175954.4389 178082.4957 185449.676 215658.8707 150605.521 178311.3391 176228.304 229384.4947 0 410405.2174 192879.0984 249969.1961 194103.1927 298823.8364 205524.8223 191040.8823 202073.7063 285657.3538 220499.4374 314497.4301 178212.3742 193677.4569 213237.8611 208973.8636 205215.8941 199106.8337 254879.6815 225940.6402 162529.2367 149812.1419 144228.5084 1515608.931 268370.0304 0 0 0 0 0 193230.8044 59227.0844 63458.85904 34298.93858 128847.9067 0 47142.58417 31259.08754 0 172207.1744 432968.5512 180992.335 402110.2139 378153.4412 197365.9768 210173.3593 587953.6934 268346.9593 0 0 398981.1915 365205.4651 262061.5686 452459.0286 249518.1332 457915.7202 423536.6011 316472.7324 616650.8146 347416.3769 304032.1413 287449.2441 316377.6163 368838.9001 335697.4792 253542.1386 291198.6018 313534.2395 178197.1107 135718.8558 216046.1839 341677.0121 298829.2907 366171.3969 0 0 94847.05873 102841.1247 595354.53 500470.2772 261007.2971 222352.8655 320206.4913 460296.7523 336779.5391 396466.9205 103481.8705 235581.3114 309004.8015 139064.6825 200178.6483 351323.2341 164037.8616 187888.2749 261469.517 133398.2699 0 0 226393.3939 324820.8994 262343.9694 300680.3002 198642.6762 220148.2328 343174.662 211583.533 106718.7076 275253.0161 507157.5334 346260.2391 310349.2639 320553.8053 519665.3838 217660.5553 302455.8216 288803.4579 22943.63572 0 0 0 417655.0255 942965.0297 0 0 276993.7262 131146.2322 211942.7464 154041.0783 270213.3452 228738.3013 500274.2249 116316.3757 237207.3417 250316.999 216684.6316 155185.3774 145782.4171 145301.3068 141401.4498 129941.5812 190621.1409 165323.8123 141264.5499 285070.4793 0 296563.5925 151219.8834 176306.4918 203786.0355 199834.5213 212062.4272 199077.9064 120173.7819 169679.0363 383746.4956 271587.7997 182544.8992 246065.4302 308860.3747 208222.7516 169809.2873 128670.1 121285.0067 0 0 268773.7651 0 348.1723_211.8 C20513 6-Hydroxytryprostatin B;Desmethyltryprostatin A M-H2O-H Unique NA 348.1723 211.8 4 348.2219_236.8 8660415.78 5503802.636 5913468.327 5743018.55 35650.7928 37291.67235 0 0 256969.0033 0 58304.68855 660041.6451 45086.60891 0 321155.8973 170949.9374 54651.05278 105959.0615 0 333659.6375 81584.68175 51457.76905 223253.3524 552733.7486 152419.8341 158398.1076 48972.63841 314853.9533 0 73806.78662 83934.64817 73520.81743 73167.6163 56341.42251 91902.91707 587852.3995 85176.68824 153334.9355 0 1160329.922 88531.04849 24786.29797 0 1058285.493 179535.5496 164081.0741 5707366.245 5857043.22 4795585.343 5806341.914 7321863.225 7230590.632 0 120129.7472 0 0 91435.20472 0 0 0 0 225489.0947 770518.1394 0 42305.65797 0 259818.7625 313888.4031 0 624989.974 0 389470.1447 252730.6345 259326.4084 0 0 32966.32842 37945.68738 0 0 0 0 41531.9037 0 0 0 347444.894 208986.9564 141691.5071 0 76630.32137 707673.702 234318.7474 219583.5404 5638057.289 5516948.577 4192437.939 6099544.804 7447679.638 6998451.528 219000.5939 0 234155.4758 76155.10427 189574.6042 131571.442 121071.5147 0 0 333379.9366 0 0 86121.81291 918959.642 165676.2655 177619.2804 208855.161 0 399817.3577 0 265893.3106 311358.2026 0 843822.5837 432942.8903 141588.863 0 327901.2748 442767.8012 140598.2481 0 266609.1923 0 0 132009.6365 272885.2204 0 216399.9835 80364.72532 207925.5978 274865.9578 243896.9328 6132622.578 5585387.597 4741400.427 3611645.99 4781127.586 4783132.594 0 0 0 0 953334.012 0 0 0 0 0 325240.5585 0 0 0 0 94676.2192 0 0 0 0 125041.5145 0 0 139046.3729 0 603545.5942 0 0 0 732319.7549 0 0 0 0 0 197630.4599 0 37448.5855 37092.10204 8576434.281 6908154.601 3581072.464 4540149.833 348.2219_236.8 C20266 AMD 070 M-H Unique NA 348.2219 236.8 3 348.2453_222 2550277.386 1117725.118 989618.693 874490.6028 608846.7614 598110.7624 1519975.4 1437115.396 1379362.614 1251455.514 1269925.202 1250545.98 1575502.523 1198766.319 1568540.985 1361206.075 1366500.221 1383449.96 1416323.166 1529325.392 1251483.838 1143340.314 1427919.993 1536478.577 581464.3787 580101.4008 1396057.175 1396698.56 1192251.607 1322505.073 1539225.18 1444049.403 1368165.23 1385293.117 1466595.319 994464.9544 1502056.569 1448666.428 1549296.235 1439280.701 1327535.835 1380340.972 1206264.947 1064778.097 495007.0016 466519.2012 1027955.193 718783.9413 910586.3559 1009706.951 1027926.279 1034010.71 530772.0237 532383.704 1568357.785 1691784.449 1349044.36 1251346.147 1373172.817 1304259.88 1334527.185 989764.1874 1238827.412 1743329.732 1358440.898 1386489.906 1640196.435 2071935.753 1218179.059 1313464.682 1467715.599 1170015.273 484747.284 469656.7264 1314135.211 1495802.954 1271054.445 1847336.981 1321219.592 1219678.985 1531610.524 1571587.719 1229572.942 1502298.614 1208050.271 1433412.702 1311693.039 1375169.066 1180850.381 1121243.044 1467142.947 1595547.814 443656.1924 447254.9909 954985.0539 925274.697 753824.4886 1184028.518 1034001.391 824104.4438 462863.8342 483760.3857 1454818.503 1453702.301 1663499.48 1564148.775 1360635.766 1715655.259 1361581.963 1475511.528 1202975.209 1087656.478 1069439.289 1191418.115 1313081.675 1554717.132 1437374.314 1114465.266 1240119.934 1338481.343 434902.5298 387326.0907 1317464.671 1488540.396 1405461.808 1199039.173 1320864.755 1337472.491 1717608.312 1584175.751 1378664.993 1382937.047 1498186.34 1513923.702 1415583.843 1277039.184 1429094.789 1488245.083 1487891.507 1616792.617 360369.2479 340347.8589 862380.5347 855736.4026 1175035.854 964722.1193 970672.0882 1005921.331 551212.5553 609806.081 1434614.688 1255270.084 1139977.509 1588139.382 1349551.226 1213967.557 1207374.019 1522969.178 1291746.199 1378629.161 1101972.11 1016077.102 1390642.1 1857442.019 1218281.338 1600323.079 1446221.898 604911.15 621223.1623 1239950.331 1207214.74 1145491.616 1234759.086 1157271.019 1434110.307 1492163.22 1128330.479 1536368.985 2443224.276 1248724.257 1290863.353 1298746.901 1241842.297 1752027.196 1467307.23 521326.0331 514527.6573 1122641.31 1011722.066 973661.7808 1867363.537 348.2453_222 - - - - - 348.2453 222 4 348.2608_202.5 653101.1382 3884837.371 2801677.021 2618432.913 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 2989503.197 2961406.123 3902820.29 2542023.98 2903295.319 3222028.362 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 3562498.881 3303930.141 2810481.602 2815211.782 2760522.139 2573568.752 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 0 0 0 0 0 0 0 0 2863147.997 2938051.734 3192719.135 3154091.184 2596621.003 2593507.921 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 3111053.135 3060222.759 3743720.713 0 348.2608_202.5 C10759;C14919 6-Pentadecylsalicylic acid;Anacardic acid;17beta-Hydroxy-2alpha-(methoxymethyl)-17-methyl-5alpha-androstan-3-one M_[-0];M_[-0] Multiple InChIKey=ADFWQBGTDJIESE-UHFFFAOYSA-N;NA 348.2608 202.5 2;2 348.7226_31 2034881.202 1849497.052 3757624.236 1693422.421 0 0 1248885.55 1227757.582 1416172.448 1188637.962 0 675606.669 659943.6389 0 1530194.584 938546.1822 1644944.457 1089127.872 0 0 0 0 1277784.474 0 0 0 952253.2314 0 1057049.784 1341257.617 1144416.091 1304027.851 0 0 1066356.002 0 0 1984532.446 1365184.857 1806520.97 925508.6706 0 0 0 0 0 0 905885.264 1559223.738 4455837.694 1250837.52 1619830.491 1358301.174 1329151.04 1070611.786 1613913.769 1495282.239 1818899.053 1413279.591 1430141.272 1477870.639 1465904.201 954357.3921 1461614.707 1311776.127 1179672.958 1421606.948 1452475.432 1281442.011 1450314.036 1326925.44 1757017.727 1252707.806 934890.073 1046573.633 1216966.212 1470670.638 1136619.305 1074036.921 1074674.971 1679153.235 1419030.42 0 1092751.34 1437474.865 989072.9215 1223983.571 1017231.685 1379378.573 1314903.372 1460537.2 1095534.437 978328.9489 1023956.737 957542.8592 1154481.927 4395896.839 4241349.435 650976.8964 2550927.062 1191360.596 1073740.355 821268.6999 1196074.408 0 971131.4017 1057726.539 1179189.81 1640811.838 0 1196177.947 1293650.873 1316188.883 1531153.091 1309882.617 1078063.881 1112981.925 1112041.395 1242475.975 1082456.227 1194175.677 1030752.939 1767898.917 1154785.309 1484601.796 1501770.661 1018746.916 866546.3732 2165351.444 2547385.194 0 1358898.233 2359767.977 1411430.452 2060098.217 1068367.8 1544892.461 1451997.258 1364229.093 1510294.954 1019240.741 1154675.88 1509519.342 2169289.334 2357237.627 3415646.443 2026441.361 2776934.337 1216094.705 1179404.732 1121842.384 826160.5775 1326522.37 1168899.619 1339444.162 891542.0601 0 0 988857.928 1585661.509 0 1409960.783 1001787.04 0 1003908.802 871809.4042 1119161.895 1100064.212 935378.9873 1674340.585 1853426.156 896834.7219 1092626.61 1776962.534 1539522.881 897983.1325 1587514.276 727492.8757 0 1780894.06 1184162.455 2069446.602 1200189.881 1102200.155 0 1270759.722 1196420.606 2092938.468 2462787.381 3069824.946 1059596.576 348.7226_31 - - - - - 348.7226 31 4 348.808_28.8 0 0 375115.1278 606665.2419 0 0 0 0 0 0 0 0 0 1270566.742 0 0 0 0 833872.6566 621098.8131 0 0 0 0 1056737.827 0 0 1345554.19 909103.3376 0 0 0 0 0 0 330024.6376 271350.4129 2579495.859 0 0 733282.713 0 0 1131138.012 214497.3643 0 1308949.78 0 0 91015.71821 210311.2623 342518.1216 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1406361.646 0 0 0 0 0 0 0 250046.4074 0 0 0 0 0 0 0 0 0 0 0 0 228726.7173 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269478.1516 0 0 0 1040171.368 2111817.985 0 0 0 0 0 0 0 0 0 0 0 0 0 130837.4592 2072329.026 0 0 0 0 0 0 0 0 0 0 0 968669.942 0 0 0 0 0 0 0 0 270300.9635 0 0 0 2243931.427 1215315.126 0 0 0 0 0 1298051.337 80122.6975 0 0 0 348.808_28.8 - - - - - 348.808 28.8 4 348.8126_26.5 30935481.76 7055860.346 17029679.27 15097140.16 37516861.37 36037086.63 36890352.93 39219177.99 36328954.45 42462803.83 42824551.21 32840514.63 28126898.59 38917334.76 29409890.88 35399601.1 28594904.91 32597291.75 39326164 34535037.31 34499064.87 44408129.73 24863078.43 39966290.89 41449772.81 31944529.71 30224683.5 33809955.81 45022416.84 38255135.36 39592470.71 39879606.93 29813906.32 39614588.67 44648606.93 33059683.12 37442663.71 40471624.43 35057080.61 38950866.67 48300380.73 41382537.12 38259978.75 47577301.35 37334315.15 36419817.02 16394246.93 14845849.02 8187036.615 6766896.546 13920992.66 14740068.62 27233344.19 28452473.17 39738690.66 36454665.33 40404860.72 36543739.83 42202137.93 33476123.97 35552063.9 36679016.9 44864904 42987091.46 44799065.58 34426708.22 38288364.87 33104129.5 34721290.77 40154965.63 38830234.64 45314525.86 29301274.53 25855276.95 42183268.72 42219934.95 36595166.34 32824059.22 36522190.48 34266390.16 42457008.61 42452205.66 37718588.64 42435553.12 39455627.5 35632828.73 36650372.24 41765919.5 39048412.71 42146939.56 38594811.75 37238208.57 36419310.05 34178302.9 11911820.84 12031467.88 6002423.254 7446078.142 15468104 15853609.19 29632828.25 26289920.07 40854473.94 36970928.62 36170318.22 41574127.43 41795033.46 49242690.57 50711103.46 30951066.5 33881534.1 31822701.87 43794691.34 35660003.39 31360102.44 35707933.98 39874978.64 42292221.56 37656541.57 40049163.79 28677812.86 27122441.83 37554785.6 36104813.71 27190094.54 33225743.37 38776483.75 38143180.19 42719935.38 28148677.69 45127786.15 31864218.56 36747580.81 36165898.05 49032471.81 39414958.79 41217189.69 38803421.79 43853772.95 42472400.25 32203408.23 32707063.28 13769899.7 13128020.37 7378529.192 9438201.973 16301559.03 16622750.19 29693489.28 28329937.08 43356917.37 33256478.96 31336312.75 33404121.05 37512510.46 40326061.36 41152175.15 35682929.81 29806582.77 37350905.84 52411271.17 49406082.26 42684191.19 41035055.7 38373888.98 36610259.37 32812423.88 26380006.5 25043671.66 40618717.41 31253746.11 34960435.85 26034886.06 34806108.74 40295810.92 45035654.61 38261914.82 30399078.59 52392597.45 33677256.25 35981777.06 39074828.57 39838902.45 37444504.82 51640861.38 35054706 33450881.73 16143859.91 15528589.94 9432608.884 36073180.6 348.8126_26.5 - - - - - 348.8126 26.5 4 348.8645_142.4 0 0 0 0 573922.191 0 0 0 0 0 0 375370.7094 0 0 0 402331.8558 0 0 0 386818.1273 339838.9074 0 182306.086 0 0 0 0 0 0 181836.2855 0 0 0 0 0 0 0 460445.5719 369358.3212 0 0 0 0 0 0 260660.7942 0 0 0 0 0 0 252094.8207 297959.6912 0 0 313206.6837 411724.9242 352226.1361 200362.3947 370138.6297 0 0 895982.0957 557270.8836 688896.0553 603913.8322 587532.4507 489180.223 383609.7599 0 352100.3459 565652.3467 294016.3661 180108.0775 0 383161.9998 348602.5042 417121.3828 228097.3423 568094.1574 354655.6145 445218.7126 434697.8666 501064.4608 339795.6689 616663.6132 264133.3081 511635.0158 223011.4699 509469.0709 540726.5249 437235.111 359428.4343 162337.5011 144165.4584 353049.18 331457.5214 0 0 0 251967.4296 0 353591.3002 0 391446.093 325746.3755 513427.9973 528880.7173 344634.9691 88950.16592 152002.1037 243264.5048 363284.4104 372579.6725 474094.1032 499632.2381 553526.3867 513135.3129 258887.9574 742314.1272 460105.2801 498215.6965 452131.8489 297983.1744 440777.66 390539.5317 402285.8669 546984.0679 317425.144 263122.6945 485856.1179 434523.2742 500773.517 240254.354 478984.6876 592369.1475 572969.6234 378419.4221 576297.7992 638534.402 546364.4893 109989.0708 0 229747.3343 212726.4832 171085.714 0 407365.2551 346835.5823 307004.8431 528246.3479 462832.4305 406634.1015 482931.8124 595703.4062 0 163134.3102 538683.2133 519439.0998 543108.0031 526269.7277 450198.9365 225641.899 74834.04561 0 401279.6033 664348.0494 685889.0047 472740.5846 440942.7445 590540.6956 582934.8547 374897.5988 461633.9029 585675.169 547302.1296 351101.2691 512429.355 470814.647 523433.5197 439504.0507 528173.2037 502772.598 482245.7259 384290.8641 711142.1703 175509.7838 270682.1439 312814.0445 223947.7766 348.8645_142.4 - - - - - 348.8645 142.4 4 348.874_208.6 1022520.444 0 0 0 0 0 675071.3917 0 1438675.825 1452350.621 1515921.307 1114591.156 1340702.512 0 0 2227712.46 1579388.99 858263.9394 1373863.189 1319882.794 1903935.315 1548386.906 1579037.746 854032.7111 628871.7141 2085549.859 1071886.132 930684.635 2078406.419 440472.0138 1086172.271 1722016.952 2125742.823 1277056.243 1861857.935 436911.4093 1571816.87 1811466.304 2313498.946 2549687.443 1757603.731 2021453.79 2236969.291 2646687.796 3203847.193 3435749.626 0 0 0 0 0 0 0 72363.85259 323680.7507 643231.6661 740806.9783 1153295.782 1127519.226 1293279.531 970722.2209 1436641.793 1089920.552 4673533.716 4449776.831 1661748.612 2346088.92 2206758.72 1722446.062 2500986.18 1254963.391 1907711.791 1087240.932 2258142.169 2133992.188 1372058.518 1554405.863 1808554.976 1952954.619 1475682.761 1073235.128 1632644.743 1425134.235 1739023.397 1894855.304 2032343.318 1514988.762 2099563.547 1988058.226 1912872.256 1930914.305 1454181.885 2310865.177 2318995.895 256647.7521 52726.41275 0 0 0 0 0 0 0 0 1011533.354 1463467.783 1399716.311 963980.7499 1152327.76 1287371.321 1873454.22 2182170.171 1716532.931 1988946.636 1777777.651 2012395.916 2083514.623 1995905.814 2026783.827 2173665.149 2203017.678 2167052.736 2337017.034 2113962.16 1518740.558 2551536.857 2319241.059 1497581.25 2300604.957 2327873.188 2408236.521 2339420.538 1931139.548 1821661.445 2742736.973 2364392.216 2285831.82 2401400.747 2478168.079 2531221.016 2752979.528 2854629.276 0 0 0 62418.38225 52771.53569 52202.67731 71012.99719 206447.0455 282344.9852 483619.8443 773972.5276 925759.6036 1562092.856 1962531.161 344280.9325 227680.8341 1525349.771 2001434.078 2158366.247 2236612.479 1472341.113 1885116.845 1178734.434 1729843.643 1174320.251 1936661.599 1943692.694 2739577.806 2813738.127 1162062.285 2498887.351 2695739.687 2717995.706 1960090.781 3050716.118 1922525.509 2498733.061 2611754.598 2767790.448 2464229.964 2315823.142 2734856.2 2979063.592 3057129.124 3178733.694 508938.965 235917.5235 228417.0719 0 348.874_208.6 - - - - - 348.874 208.6 4 348.8862_154.4 333512.623 0 0 0 302764.4417 148959.047 504485.4753 539872.4768 510008.5134 457699.0426 387959.6742 442474.8701 378605.4126 349441.5106 354819.6168 241356.8332 363084.7279 518197.1696 487182.7257 465008.467 341517.4549 321977.8998 629304.8087 565415.0741 297068.8813 0 507272.4239 356199.7946 474691.651 398844.0318 448324.0052 369689.7697 435278.1336 507625.4463 476474.0483 168074.111 464649.4612 441394.861 372337.7698 387137.1188 322859.4585 185299.7408 90561.7686 141358.0966 220401.1997 333992.2946 0 0 0 0 0 0 286609.0384 338424.6339 438456.9418 378578.8774 445321.1699 321648.5687 456995.3504 565374.0853 573604.0167 344403.3565 281319.5817 347523.602 208007.4206 284593.5946 482852.8747 441796.8302 447135.8669 550753.536 0 301219.1863 432732.7068 568822.8416 410439.7409 239414.6099 388066.1643 423156.1413 431270.2705 0 441094.3892 321306.7094 341932.3315 354050.9982 435774.4218 0 424278.4519 436675.1827 428558.6265 355748.5061 417305.7026 383631.1823 441689.3491 243681.7827 0 0 0 299819.5663 0 0 447388.589 442843.9675 428071.4787 398071.2488 502880.3075 585886.6381 452103.3952 426614.8692 290598.9815 128661.0412 290802.2484 551202.2155 341565.9936 382753.9716 396262.4197 447257.0827 479965.6186 343483.1221 164535.4396 320217.5302 648767.3989 619629.9427 495720.3724 406606.1574 0 372912.5585 287503.2337 277965.322 114965.9496 382355.5025 178372.4066 275967.2159 380433.9302 422421.4798 412769.0144 224308.4377 0 430144.9664 275306.2279 466221.6442 386964.4782 477601.4674 0 0 0 0 0 0 533004.2325 576500.8182 327314.2289 457889.4537 0 643885.1528 394808.0792 395620.8352 334067.1561 282257.1256 380676.3278 444580.5325 241982.3167 405493.4979 336284.1181 329873.3869 351789.8529 440969.2763 323011.5939 547645.5407 572079.8932 252298.8916 365604.7562 0 332685.0484 482591.421 329905.7216 327659.0247 324708.5999 175918.5076 418005.5866 185782.5585 472086.1995 336357.5619 255230.793 268049.3307 357202.4313 342874.8841 362528.5671 0 256328.8748 0 420551.0957 348.8862_154.4 - - - - - 348.8862 154.4 4 348.8942_36.7 3195132.743 9099044.027 3086167.989 3945041.458 0 0 0 3610604.897 974721.8246 0 0 0 4400430.669 1576213.281 2605543.613 2360174.648 2964862.613 3061318.765 1938228.491 0 3413183.094 0 0 0 0 0 0 2844322.793 1921895.594 0 1350993.918 0 1862831.433 1892037.52 0 0 0 0 0 0 0 0 0 0 0 0 4984811.494 3285838.374 7782369.848 7867766.44 4314682.18 6237723.398 0 0 0 0 0 0 2298790.478 0 0 0 0 0 0 0 1978216.236 384593.7768 0 0 0 0 0 0 0 1448095.092 644121.3481 0 2998685.832 0 1945550.486 0 2441740.463 0 1366777.497 2488511.805 1479632.328 0 0 0 0 422358.8476 0 0 5038127.67 4038618.186 7655953.174 8093577.52 4350185.084 5232343.708 233535.2842 0 0 3301799.108 438397.313 0 216405.4807 147872.4979 0 0 1536782.208 0 1660193.863 2060634.641 2677142.337 0 0 0 0 0 0 0 0 1803043.749 3704203.17 1414168.424 0 3242829.559 1410273.434 4643592.588 674762.3842 1872149.157 2024165.744 1818210.085 0 0 0 2007823.714 1558207.405 0 0 1050788.061 5380005.236 5753000.436 8326566.42 8191523.345 3907341.649 4528153.744 0 0 2921480.597 0 0 0 2185564.605 0 1551652.553 0 0 0 2801373.967 2849162.646 2440748.942 3570745.941 0 0 3966848.337 0 0 1479890.952 1153324.755 0 0 0 1928730.841 2486375.686 1068866.803 0 0 0 0 0 3833692.841 0 3008567.379 0 1469381.817 5822429.156 5264955.795 8673082.719 0 348.8942_36.7 C19025 Chlorfensulphide;Azosulfide M-H Unique NA 348.8942 36.7 3 348.9064_198.9 0 0 0 0 23662.63877 0 209864.8399 98160.52595 118330.5168 298436.9447 250037.8001 258643.717 147820.4536 269043.2101 143080.3966 283354.5067 209169.0866 108150.5882 191436.1359 159558.1485 191686.9219 344764.8209 84662.25293 187703.7916 87994.55817 298376.5327 86667.77881 86172.29893 194820.7306 0 105386.3588 193383.0267 183719.3922 204082.8029 172883.3082 82730.33831 103736.7052 239842.6416 182015.1648 177811.2008 215590.78 266278.7268 283998.7321 278195.6271 253574.9477 164709.1594 0 0 0 0 0 0 0 0 145361.9084 216663.6687 206945.8464 162381.8315 297996.6461 160184.749 255446.4698 327022.174 204860.1113 212400.0235 0 0 159465.9686 127350.5515 161813.2963 144318.4878 123470.3541 322235.7124 113603.2084 138342.6005 162445.9852 185343.3528 172386.8709 57098.84844 234363.8429 211552.0138 162766.3854 211273.6454 160763.6078 197709.9149 233106.9451 176060.9651 130082.6174 174902.8788 181165.2459 228464.6452 166105.3314 185531.021 243047.8308 256599.7629 0 213914.8268 0 0 155817.2084 178287.5174 0 0 39914.1933 64052.01006 38849.88398 169649.4572 149587.2715 183545.2952 153171.6138 188456.0274 144967.5404 241868.9069 270581.5472 167808.247 125905.8953 152427.9445 158388.0767 313880.3446 108379.3704 164169.6564 78629.00601 38606.30534 214085.3142 173936.5131 196659.023 218093.9432 85401.7855 212505.2864 362423.268 185875.459 200060.1425 112479.2515 115928.8711 247948.4932 162583.1619 173526.2376 74755.81825 88428.91471 163405.5093 153704.3972 80841.33235 85055.99724 0 0 0 202935.2089 0 136283.7361 154200.3955 118700.242 0 181127.3755 89961.01201 234605.9644 248353.93 188557.4592 0 0 146870.5208 142109.0613 276692.7956 146813.9322 112997.0539 165837.6062 243699.2815 159917.9666 110368.9848 88941.70977 88961.51578 173053.5964 113707.7124 113498.3346 124905.6541 204763.4923 157224.3491 234210.7873 0 88845.50914 198798.5819 88626.69987 210596.8343 88039.82889 88716.06271 152014.4249 126160.5063 127725.1813 138808.0594 0 0 0 0 348.9064_198.9 - - - - - 348.9064 198.9 4 348.9067_55 3042758.038 242196.55 2929436.996 845219.0466 3704181.872 3671187.728 2824071.153 2464596.235 2556665.176 3467230.065 3326604.744 2837859.475 2149866.851 3006131.426 2487468.381 2437725.013 2033594.002 2251525.944 2647882.154 2817613.712 2641513.143 3204803.73 2123875.891 3130349.116 1677277.818 2808059.438 2343829.605 1906931.337 2621460.663 2931676.054 2286314.972 3070723.523 2474968.869 2877692.321 2815887.045 2403246.755 2537915.656 2732394.59 2293092.026 2837654.064 2589419.8 3052799.185 3097683.934 3236169.997 3281163.389 2319718.675 843235.8052 536061.4103 0 0 0 0 2436620.352 2396008.88 3074055.329 2523393.063 3190654.782 2682594.097 2755745.131 2929796.044 2732368.485 2896002.148 3016724.73 3374881.224 3245262.353 2228354.166 2689245.49 2597011.614 2246847.816 3023725.638 2331828.04 3106952.573 2426548.942 2405088.91 2901400.842 2457806.815 2490805.728 2437727.692 2903686.161 2292095.663 2951136.849 2880316.048 2914884.102 2690123.768 2983319.139 2689317.762 2253859.34 2497500.402 2609596.997 2860785.288 2874083.174 2593344.16 3187512.826 2968093.206 0 192563.1997 0 0 387262.0123 484412.3568 2624775.643 2499456.933 3043468.49 2893927.937 2388375.672 2783409.378 2516007.941 2951133.899 3448009.414 2727353.602 2313233.523 2235236.691 3335823.926 2537764.359 2101276.801 2334205.033 2866327.871 2905709.549 2620611.314 3398071.843 2488748.375 2528191.599 2675206.778 2848645.461 2288661.587 2543118.838 2697192.194 2645875.439 3058565.579 2349828.058 3156085.997 2482572.22 2142082.024 2554639.081 3296359.921 2765159.869 2874744.45 2618896.826 3544545.5 2990478.41 3148608.59 3057947.724 251569.2498 0 0 540394.2296 862039.9444 1181253.934 2399458.429 2476514.799 3233717.887 2502816.318 2396186.764 2832349.875 2732746.378 2778626.319 3126851.982 2673000.538 2610294.944 2610859.679 3921194.695 3247219.233 3675714.201 3152095.296 2976049.582 2853759.655 2548529.023 2378168.257 2612701.423 2748382.4 2183419.694 2813936.018 1901762.524 2824731.151 3006458.23 2894927.983 2815830.045 2164459.366 1790393.067 2448288.454 2940884.558 2491897.639 2868278.383 3157129.563 3212332.817 2894158.769 3002345.372 833230.96 810164.2198 542564.8946 2364328.499 348.9067_55 - - - - - 348.9067 55 4 348.9737_50 0 0 1467651.029 1821803.544 5440027.009 5563225.798 239457.4509 0 1498416.817 1588039.987 1872901.344 2011798.425 2158088.072 2547160.601 947134.7976 2005502.821 981917.9101 376434.7049 2240858.498 999135.3479 1922690.459 1705687.42 319114.2746 539307.1988 4657520.186 4754282.357 0 1665305.176 1478340.996 1177301.463 375367.518 0 1658752.31 1069273.405 0 784278.9421 982710.1271 0 0 0 249025.5483 1707359.034 2698229.626 2364576.869 4888999.137 5070256.669 2148684.218 1824960.93 0 0 2649002.08 3375869.771 1172461.493 879930.5364 1625211.521 663863.7101 1374771.177 499997.4024 1139703.133 1357333.817 475188.6184 561055.4382 2266525.489 0 1390723.258 0 873405.9805 1361023.805 559933.7439 1044164.906 483605.6009 1172265.248 776697.6085 384356.2146 770973.0996 3327194.344 727133.7841 389206.1684 1125208.644 1185492.283 1417748.966 588965.0658 2806312.074 750587.9848 2675747.67 2065692.534 0 803957.8341 451485.2428 1940367.724 921328.1819 2117659.349 6076266.397 5755232.19 2331794.255 2303359.813 0 0 2217400.071 2180603.704 547895.1371 590685.5908 0 1887554.445 0 1231484.306 0 1043632.11 2617893.8 1301134.275 0 533756.8436 4328186.13 2524293.877 713971.631 338597.9395 1522352.149 1247414.868 0 3108936.485 657287.2325 560169.1397 841630.6852 185250.9627 1159073.347 3300357.758 447897.65 1554897.299 3469714.106 0 2910099.906 1046784.134 0 784609.553 1431213.815 942217.5507 465844.4666 0 4363405.542 1164893.223 5170272.455 5460463.06 1994909.169 1791630.569 0 0 1346553.477 1397878.102 146738.799 0 4399192.349 0 0 329216.8276 0 707760.8764 1442289.698 2323010.973 0 645813.4563 3016829.087 0 6555522.807 2757989.775 1258823.66 2000725.522 1634479.843 126542.8957 0 2752079.941 2417226.281 982044.5821 240726.3205 2158806.096 3613294.747 3228694.381 2524143.9 0 2230801.822 2232534.168 918771.7949 2180501.652 1111836.64 1538950.148 1314622.012 3560235.207 0 1455213.487 1277532.993 0 0 348.9737_50 - - - - - 348.9737 50 4 348.9902_42.6 0 0 0 0 0 0 6966498.995 0 20434761.79 13546889.28 0 0 0 0 0 15551985.68 0 5963687.389 3829354.253 0 5973607.5 16789970.86 11347738.62 0 0 0 15900456.97 6374915.656 0 0 23381364.18 0 12861211.68 0 12959614.44 14978021.01 19004729.82 15161106.46 19208019.27 0 28472909.65 0 0 3850790.58 0 0 0 0 0 0 0 0 0 0 0 0 0 15703202.36 0 0 4035205.828 10399658.61 20376737.4 13263997.23 0 14555944.72 0 12735258.7 10380937.36 0 7822043.524 0 0 0 3131861.641 13569968.97 10902272.91 0 0 17279625.78 0 0 0 16181471.56 0 0 32146168.92 19117253.46 12928623.89 19228444.88 0 0 0 0 0 0 0 0 0 0 0 0 13392115.03 0 20451436.02 21528662.36 26991755.71 13104079.21 0 8795285.242 0 0 12713942.89 0 12889281.6 14289138.07 0 0 26892562.43 0 0 0 24078500.13 3987045.847 0 9558557.731 10538639.2 11196329.08 21290538.55 0 13268139.32 13096781.4 15153419.57 15875677.88 0 19057503.83 0 16025750.3 7122798.925 16758612.94 0 0 0 0 409578.6799 3911261.437 0 0 0 0 0 0 13601415.19 3868223.496 4054472.663 23639954.23 0 13059842.92 4868859.233 18340364.61 0 14133284.69 0 11331905.58 12415330.69 0 10314851.36 0 0 17286261.34 4563878.737 20679650.22 18723189.05 0 0 0 0 27008091.01 26968152.73 9722974.634 16334967.71 15219834.03 14848850.54 15374254.28 17033736.53 0 0 0 0 4781069.954 0 348.9902_42.6 - - - - - 348.9902 42.6 4 348.9966_26.9 1444839.876 5407036.323 4875330.694 4927706.131 1670021.759 5193850.036 0 0 0 0 0 0 0 0 0 0 0 0 0 2474452.085 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 6992332.652 9778901.508 7654461.767 11269104.29 9578580.351 7662412.186 689847.3434 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2783631.374 1797703.642 3188712.562 0 0 0 0 0 0 0 0 1622212.55 0 4283695.555 0 0 0 0 0 2126452.815 0 3898133.594 5143624.468 7444660.811 7696016.073 6793393.77 8240727.197 5088774.51 7185194.045 1736881.94 1622921.665 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 1633965.763 0 0 0 3356261.042 1860460.833 7327809.505 7439304.981 8294020.816 5578009.702 5731915.502 6642069.148 1308601.891 2359250.993 0 0 0 0 0 0 0 0 0 0 0 0 7806618.807 0 0 3233610.67 0 3004330.536 2186700.844 0 0 0 0 0 0 3065927.961 0 0 0 0 0 0 0 0 0 0 0 9086955.054 9126922.993 6255701.933 2973874.042 348.9966_26.9 C20670 2-Amino-5-chloromuconate 6-semialdehyde 2M-H Unique NA 348.9966 26.9 4 349.0225_27.3 2268014.856 0 812396.1122 1173302.052 2377196.68 2728555.87 1870899.947 4149351.234 3289854.302 1021871.692 3053180.349 4832596.88 6259691.359 3609525.74 3891782.854 4131143.555 1887819.261 2607231.802 3241828.025 2924847.598 933912.9228 1808673.795 5387441.263 3270075.398 1100411.638 1502497.782 6147226.364 3493434.731 4756370.135 3049556.04 2541264.218 1181234.935 3378249.16 3041494.378 1879212.915 6406061.503 6817896.806 5402297.26 2094307.039 3856598.437 3962284.164 5113541.465 1565125.624 3261977.064 1305756.888 1827104.066 764840.8894 1542642.063 0 2900435.274 0 299854.1989 3124744.111 0 1269071.317 1922484.776 2143206.381 3717105.487 2211569.118 6546128.08 1185878.84 2072783.526 4605911.288 3251663.458 4519649.028 1370752.489 5899491.233 2352346.043 2990935.985 4389868.502 2244803.386 2268138.716 2329516.409 2827957.486 2208025.439 2597532.241 3098246.534 3998204.798 3536463.549 1443401.205 1328820.618 4479576.275 4378255.451 5053477.818 4036105.786 7958360.111 0 2289829.755 2707976.692 2319343.539 3737000.836 1977801.367 1510099.948 2529301.891 0 0 0 3494638.208 1045917.93 1244794.069 2175665.141 2989869.891 2091507.663 2148308.339 7261703.533 1999669.101 3021571.28 6608974.199 4188554.874 2886084.86 3022416.725 4489980.016 1785580.718 1332711.53 2114826.342 971481.4581 4158180.249 2505043.052 1807412.194 2038037.21 1155346.836 2397580.971 3339690.102 3278535.173 5561401.528 1189645.446 5947478.017 1855267.095 5786905.2 4016545.061 3711620.099 3298117.612 3286691.131 1668928.642 5958819.7 2843469.344 3376982.283 3981640.478 1994735.501 0 1479400.054 2056419.576 688389.4989 1620683.496 1280090.592 0 161974.2656 791503.9127 2809720.858 3112093.111 6274931.701 992430.2477 1101238.822 1256512.839 4321294.431 1460424.641 3813839.139 5570246.75 5095880.576 5425563.611 1224872.618 3856910.846 1908073.878 2532710.937 3132211.163 3510004.747 2658652.296 3382898.571 1498709.89 1602753.272 4235144.998 5993062.897 1797697.236 3892723.62 5619115.654 4720170.661 2867156.354 3413075.851 3651144.888 3802072.211 7306509.425 4632632.918 2059286.085 3484005.638 4344409.387 1601875.748 1555611.73 1784509.096 258023.6314 1513234.378 1494843.086 349.0225_27.3 C04376 5-Phosphoribosyl-N-formylglycinamide;N-Formyl-GAR;N-Formylglycinamide ribonucleotide;N2-Formyl-N1-(5-phospho-D-ribosyl)glycinamide M+Cl Unique InChIKey=VDXLUNDMVKSKHO-XVFCMESISA-N 349.0225 27.3 4 349.0402_34.5 0 13315679 18558073.29 17448818.37 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 13528084.28 15675364.48 13486575.95 11938508.5 16659003.59 16515939.07 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 8815631.415 13198922.18 10094089.23 11599185.91 15913270.39 17489762.41 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 9430856.475 12632793.78 9211490.539 11389947.04 16294083.1 17544306.44 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 11162345.46 14901833.64 10957384.63 0 349.0402_34.5 C00341;C02569;C03190;C05308;C18051;C18052;C20664 Geranyl diphosphate;Neryl diphosphate;Neryl pyrophosphate;()-Bornyl-diphosphate;()-Bornyl diphosphate;Linalyl diphosphate;LPP;Chrysanthemyl diphosphate;Lavandulyl diphosphate;(-)-Bornyl diphosphate;(2R4S)-177-Trimethylbicyclo221hept-2-yl diphosphate M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl Multiple InChIKey=GVVPGTZRZFNKDS-JXMROGBWSA-N;NA;NA;NA;NA;NA;NA 349.0402 34.5 2;2;2;2;2;2;2 349.0529_194.6 0 0 0 0 1040430.118 1182843.336 953551.028 0 0 0 0 1217481.402 0 114190.3164 840770.7053 0 872478.7331 0 0 581385.0745 0 0 0 1003872.248 502818.1412 421763.8954 0 104719.7162 0 162774.6518 350849.6306 0 0 143457.7165 0 0 597379.9238 163868.5348 225751.8004 209742.8936 216273.9111 0 242261.5714 266627.4109 0 22027.1624 690976.4238 618715.2407 658113.4236 0 0 0 0 331585.3305 263632.8913 400227.1212 0 252970.9755 154952.6825 1256121.512 0 277468.1406 317597.8796 238926.146 0 0 1283046.897 293071.3517 0 238895.7057 314085.6621 329991.9291 418818.8689 402260.4252 217293.3319 845105.3174 259816.0014 0 337565.9059 202051.0943 392534.6158 472117.9421 301476.9142 499968.9275 271859.8528 399494.1296 0 369346.9221 382871.8421 394551.4875 294155.0801 296738.7339 164545.4166 374237.5733 719328.7068 776220.2737 597198.4666 0 0 0 0 138822.8594 317510.0046 478058.7145 429315.8858 1713085.074 0 702547.4041 319106.8048 276034.3934 0 0 625047.7534 198140.8206 0 398783.8401 0 0 0 0 299142.4251 417297.4024 315040.3967 352573.1833 359224.0287 170005.52 344734.6501 0 726350.5924 0 313245.8631 413013.6936 545874.5778 584121.0583 500305.2672 204210.3092 296648.3581 220244.48 562306.5325 397588.9433 0 0 626542.5973 750817.0114 757269.0936 116766.4599 141046.0388 141683.2069 0 233760.543 128265.0627 436025.0002 478029.8773 0 0 0 0 234945.08 502459.5861 0 0 158268.2248 152010.9892 173037.5385 137999.0762 687481.3899 0 268209.4158 328463.9206 252115.8296 182513.0842 235197.3326 0 2128213.76 1053758.247 818892.4474 859069.9399 182040.8339 1090634.595 1121798.291 405375.99 507960.5998 227138.3233 319931.4824 235803.2102 0 176070.0346 504895.2059 577502.586 460793.8677 249462.9983 349.0529_194.6 C09919;C16519 Bergenin;2-Succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate;5-Enolpyruvoyl-6-hydroxy-2-succinylcyclohex-3-ene-1-carboxylate M+Na-2H;M+Na-2H Multiple NA;NA 349.0529 194.6 4;4 349.0943_98.1 0 1818098.992 1531660.16 1459668.746 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 1645053.409 1775575.772 2449481.889 1193397.928 2047711 2042206.595 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 2002172.433 2082227.681 1389330.926 1574736.819 2039759.222 2033417.034 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 1086706.448 0 0 0 0 0 0 0 0 0 0 0 0 0 1804415.395 1817935.965 1579106.286 1600378.045 1881952.902 1861103.08 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 2068380.904 2078881.88 1909639.155 514855.075 349.0943_98.1 C19590 6-23-Dihydroxy-1-(hydroxymethyl)propyl-12-dihydro-7-hydroxy-9-methoxy-cyclopentac1benzopyran-34-dione M-H Unique NA 349.0943 98.1 2 349.1281_140.5 0 0 66218.00308 92884.40517 71173.85524 75182.76683 121018.8179 0 94923.89384 0 41157.35607 180643.2164 292148.9772 0 0 166898.6775 53574.15623 131219.9119 44700.80089 45009.56754 0 0 99535.31462 435376.8253 46190.71581 80940.23281 0 167393.2096 0 0 0 666381.1766 77051.65456 0 183161.7918 0 123767.3886 0 0 0 0 106931.9538 0 0 110757.0657 117884.1132 0 0 0 0 120826.1531 0 128856.9611 118902.9934 0 0 0 0 0 0 0 0 112410.0556 262972.7489 288862.3138 0 229541.5489 340446.6073 0 0 249667.9905 296291.2989 130443.2665 94755.1208 64151.56822 103508.5109 0 0 0 0 94541.65555 240675.0546 57588.71726 120865.6025 0 0 0 0 0 58478.3019 0 114535.9415 90753.19532 40597.84789 91723.65129 89866.24064 0 0 125540.3157 0 0 136577.8161 115890.2666 0 94074.7242 139222.9895 52965.59503 0 0 82005.06691 0 0 0 0 0 150428.2863 0 0 0 0 0 0 0 0 0 0 115683.902 219824.2243 53283.65697 0 0 115661.3622 748700.9455 0 0 67009.4068 164442.045 0 0 0 0 197480.4152 0 58713.75053 133146.0865 101781.4907 0 0 0 0 0 0 0 117611.0522 0 0 0 0 0 0 0 0 95885.01884 158335.0591 0 0 0 0 0 0 0 0 0 643930.7467 0 38050.28615 0 64091.83839 0 0 0 0 0 110831.4793 137029.3462 256990.7035 0 0 0 0 0 349.1281_140.5 C06167 12-Dehydroreticuline;12-Dehydroreticulinium;34-Dihydro-7-hydroxy-1-(3-hydroxy-4-methoxyphenyl)methyl-6-methoxy-2-(methyl-14C)-isoquinolinium M+Na-2H Unique NA 349.1281 140.5 4 349.164_115.5 0 485173.5308 473125.7553 361150.7021 0 0 0 0 0 0 0 0 68940.99824 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104029.6296 0 0 58668.29111 68809.8969 0 0 0 0 0 0 55348.19749 0 0 158185.2954 0 429902.135 514110.6627 246819.3304 166397.83 412180.3336 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167877.3834 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 520112.676 159040.4476 194957.2498 0 125059.8484 436265.667 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 0 0 0 0 0 126213.4407 144039.2864 307383.6428 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376493.357 421515.8566 159484.0001 268444.8254 349.164_115.5 C09290;C09297 Alatolide;Arctiopicrin M-H;M-H Multiple NA;NA 349.164 115.5 3;3 349.1664_211.7 0 0 0 0 0 0 277500.0724 0 139011.7729 0 92441.40945 0 171067.3621 0 0 93787.64496 143840.6655 127615.9968 110382.7475 125807.1672 157034.1123 0 146861.7248 227720.4437 0 0 0 115063.4865 139729.4264 244761.3025 921568.8531 135708.2552 98335.0755 134016.2946 109188.4517 134687.4197 169649.2915 0 111860.5977 122129.4295 119387.4411 117446.9969 114169.0847 0 0 88926.07288 0 0 0 0 0 0 0 0 0 61667.04583 89088.52606 83202.05785 146623.0647 0 0 0 233617.5231 190791.4648 205831.9506 69358.32991 219158.3121 71835.90773 214090.1897 134082.697 246672.3402 121819.7077 0 0 193426.2944 191609.0151 123598.536 327654.1046 148658.0569 180639.8396 198716.1073 166917.8293 388962.6867 297816.038 199803.8762 126781.7581 222947.736 165484.796 153470.0153 155017.6064 151602.0865 200696.4724 146828.8445 227088.7886 0 39641.71578 218444.9776 243519.3095 0 0 189863.4173 106914.1033 315777.9714 293889.3588 205883.7242 178228.1218 147603.0152 297829.7464 229778.9753 227165.8992 46230.23896 96404.21636 163952.0523 132607.5298 127360.2397 173557.7493 75966.46228 100815.8323 468922.4553 95654.18697 637754.8717 0 142928.6339 186087.0303 183262.2112 188955.9473 178325.7933 157972.9551 138837.7301 153133.8442 0 170663.6855 237638.2482 223907.754 224188.0128 209403.5415 278810.7797 220037.7044 200921.7952 202321.6313 202177.3108 0 0 0 176158.7987 150990.6676 0 0 0 140878.963 87843.32432 0 0 0 0 0 0 162864.6681 0 0 0 0 0 0 0 0 0 0 0 0 0 62648.02306 80361.60096 79198.60728 0 0 0 0 147750.9615 116091.7373 127745.9936 132198.201 179229.9608 202974.9218 0 0 0 0 0 125747.8854 0 349.1664_211.7 C09290;C09297 Alatolide;Arctiopicrin M-H;M-H Multiple NA;NA 349.1664 211.7 3;3 349.1949_142.7 0 183573.5025 1091792.755 1060062.021 317506.25 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152649.8352 0 0 0 0 238793.4226 0 0 0 0 0 240363.7942 0 0 0 0 0 0 0 0 0 0 1096656.888 992006.7319 194629.8113 29987.42318 1013298.004 980694.9482 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 46431.32686 0 944561.1753 959475.8184 0 0 1009552.287 912977.6199 0 80503.89687 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 89231.99493 710345.5671 830287.8083 0 77807.18193 938303.4798 892226.0686 0 0 0 0 0 0 0 0 154993.8487 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1087606.349 942150.7625 0 143873.1348 349.1949_142.7 C15985;C16953;C16972;C18525 17-O-Acetylajmaline;Dihydrocorynantheine;1819-Dihydrocorynantheine;Hirsutine;Methoxyfenozide M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H Multiple NA;NA;NA;NA 349.1949 142.7 4;4;4;4 349.203_228.9 57766452.8 23196317.41 23097947.05 19742981.56 1106632.724 1140576.637 1972817.276 770146.9006 1558306.231 698923.2798 769457.491 809498.7451 1163001.47 767297.5493 819242.7136 790437.3249 905065.0909 1075770.571 890991.8593 977106.3108 830628.3941 708462.4577 858810.8128 2233138.189 1195617.11 1183711.897 843410.0899 949634.6666 800182.8567 778804.124 899461.4883 1333184.811 1130264.153 846454.0704 1335955.217 824072.2285 2300926.226 1056760.739 1019241.067 1043910.78 1079252.793 1089652.56 896895.8736 1757639.666 1730593.236 1783922.17 19005214.79 18469838.46 12900396.54 15988783.73 28638320.55 29155346.82 979558.9938 1183312.91 2372598.756 703175.5567 586438.1257 66102.61424 116979.2761 417295.0081 580563.1267 1110792.724 1508347.596 3455344.596 1031578.359 844446.9119 9855405.281 5206962.833 468052.2412 305010.6447 321122.3166 120341.7851 2313334.044 2231931.834 442891.456 66162.04828 293323.4449 908974.3398 0 316957.448 231159.3611 1319592.366 673524.6978 809607.9096 166347.659 356210.8297 431775.6079 1752134.264 334731.0302 151637.1728 456791.1722 1212012.263 1769771.597 1836278.291 39480547.18 36309927.16 19752505.04 17133165.26 25621314.46 24594390.77 896975.3384 1033751.312 1050176.542 906033.9809 769113.6406 540576.38 1231576.392 536157.8857 433803.3924 1327138.847 431476.5131 622289.8457 416743.824 627368.4407 874974.2505 1942457.197 999220.9492 754362.4804 760558.094 1077875.009 1532768.475 1736468.84 884252.1164 901594.0989 1449053.806 555964.7951 767265.067 3301269.118 1559254.165 802366.5773 847304.949 1757518.663 1112017.477 663572.8733 1946933.049 2229444.478 1330265.333 2068914.115 968172.3988 1482612.489 1247901.002 1125313.791 38838838.17 41780641.54 24246212.44 10805567.09 15649650.8 15199052.55 927251.5977 975576.036 588384.1958 718657.5755 3096258.519 987203.0731 807514.518 638566.1241 743438.2 1037042.023 2198883.205 724439.525 672835.9198 719593.4102 1108634.179 3593018.195 766735.6148 1429779.312 810660.7204 1357524.473 1254960.147 157080.511 530106.6819 393847.7591 559068.8663 1069318.153 554479.5843 247643.7868 402039.1218 4458636.93 495643.7265 289980.8093 344539.5975 362176.5233 219192.8603 2835811.014 2310693.781 571075.4007 679831.6721 32801441.29 40087649.04 21964826.25 39649285.4 349.203_228.9 C04707;C04758;C04835;C06439;C13802;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;Resolvin E1;5S12R18R-Trihydroxy-6Z8E10E14Z16E-eicosapentaenoic acid;5S-Hydroperoxy-18R-HEPE;5S-Hydroperoxy-18R-hydroxy-6E8Z11Z14Z16E-eicosapentaenoic acid;Chalcolactone;Andrographolide M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=YRTJDWROBKPZNV-KMXMBPPJSA-N;NA;NA;InChIKey=CBOMORHDRONZRN-QLOYDKTKSA-N;InChIKey=ANOICLBSJIMQTA-WXGBOJPQSA-N;NA;NA;NA;NA 349.203 228.9 2;2;2;2;2;2;2;2;2 349.2037_175 373316.3047 46335.39245 223967.9835 279038.8507 129140.8123 121538.4378 39641.89217 132918.4218 98309.17541 193978.3633 39113.65343 130285.1412 248378.0718 0 56462.5253 58011.22892 0 270565.068 125083.661 188907.8528 179499.8416 0 173306.3191 230004.5363 104909.9796 71435.37253 177580.192 0 132276.1701 179307.8282 287847.2438 113964.9703 547554.9901 257944.1831 158843.9465 215714.4752 274780.6424 104899.9671 97868.62656 187325.8819 0 132324.133 84407.66288 183300.0599 115769.3149 79304.69253 172696.6886 127014.2921 115059.0753 111540.7192 199170.6065 121313.2963 65591.29684 84240.77124 213369.7668 214855.89 0 0 179042.629 56650.17362 254345.488 158711.9587 80156.87162 201540.8707 0 0 310875.2105 92549.86755 97798.32517 339860.9264 189003.9651 0 164470.9582 81305.53643 246377.1158 226382.5976 54507.42173 236495.028 226048.1872 180962.2229 416912.9085 0 115685.7968 0 0 62435.29893 0 98952.21513 24656.07064 0 0 157948.6496 110525.5138 97240.10369 340505.7985 251079.3263 104169.5395 649270.1957 314251.4617 138245.5746 175387.8468 80095.48844 149291.6764 245537.3196 156849.4159 61713.18915 78238.40326 149831.454 62654.95601 75062.58854 115315.2652 18001.30037 102070.2379 79809.38925 76620.77685 58113.62912 278664.3916 179645.2074 276533.5784 114508.1583 71331.92341 97164.17724 202472.2823 122674.214 41153.86277 136637.6175 116744.0547 109743.1565 143547.5101 74924.65802 138672.7326 173216.7919 219962.7256 35660.81527 144077.0495 138041.8071 113698.2075 216083.0387 204970.1045 48109.82697 69823.78824 71153.04032 250150.4556 301215.1788 321358.1541 219397.4748 196675.8828 199793.6881 42876.21513 171096.9919 138073.1692 0 20348.62457 127484.2437 85767.0577 137853.1517 231529.6243 182849.7533 336763.1341 100224.8116 171439.1648 196109.385 34254.35323 115012.161 143274.1633 152979.9173 106306.3927 101372.9689 84972.27234 157818.7526 188157.741 0 93191.48664 24171.45083 55457.01437 232129.2022 0 251927.6794 122897.817 242943.3141 130975.9237 174393.6368 39516.51114 179991.4205 50522.55682 138700.8308 40586.44764 326115.8014 321774.7193 0 64365.57101 349.2037_175 - - - - - 349.2037 175 4 349.2214_194.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321336.327 0 0 0 0 0 0 0 0 0 0 0 165866.1836 0 0 0 0 0 406848.311 0 0 0 0 0 0 0 0 0 0 0 224782.3522 0 0 0 0 0 0 0 0 0 0 0 285640.2711 227043.6852 194323.2445 0 358130.4294 758343.7311 301746.4246 193396.7053 0 0 205087.1209 0 244815.8029 227880.1033 252094.0148 0 276978.0425 252846.0057 0 188633.8343 0 271715.4804 0 0 192319.5715 163930.0488 199409.4912 214827.2686 235123.3663 238883.1246 0 169228.9342 288973.9667 0 109413.2591 158908.595 0 0 0 0 0 0 0 0 578473.5677 255190.9154 0 208269.066 264773.4457 210058.4563 285748.0736 258793.236 52878.30504 308397.932 233958.764 123547.0099 150432.2897 195723.5107 319637.4624 0 0 0 0 263172.021 0 72227.08338 0 216122.9143 0 123076.0339 178397.3983 226135.8893 271477.9071 0 318534.8015 0 329774.509 220315.1496 314149.4678 269379.8426 0 301591.8771 241684.1159 301358.0705 267717.8866 0 0 0 0 0 0 0 0 0 0 470585.9238 403170.7915 0 211015.3196 187248.1814 0 0 279861.6378 199772.8599 0 235905.7502 0 0 0 85231.15069 0 296378.3378 170937.2382 309010.0268 115823.016 297640.426 225567.0525 210257.5581 0 319145.9343 0 100192.702 0 359261.3104 343187.9094 350904.9558 200205.7757 206898.4879 198399.0994 220564.8943 0 0 0 0 349.2214_194.1 C14889;C15071;C15113;C15166 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;5alpha-Androstane-2alpha-fluoro-17beta-ol-3-one acetate;(2alpha5alpha17beta)-17-(Acetyloxy)-2-fluoro-androstan-3-one M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA 349.2214 194.1 3;3;3;3 349.2347_254.9 62218441.17 69819988.41 44894975.68 36056681.15 1653430.304 2825607.716 3395870.572 1981765.598 6837961.791 1688168.957 3133203.801 2966831.042 3641843.407 2146447.863 2713742.64 2405313.927 3550677.914 4155391.702 2224383.441 4054861.613 3665570.381 2677302.388 2390106.302 12226564.19 4468951.711 4293615.905 3091883.884 3038434.211 2087474.936 4466334.449 2947129.653 3721764.772 4390519.938 3559326.738 3726176.51 2435825.842 4961005.653 2911011.7 2361765.426 2894754.899 4338710.533 3659831.841 2105538.581 14692935.88 4899786.475 4985309.082 73337108.96 49459564.3 54999726.56 39298925.57 57330115.81 45506525.12 1725921.321 2856594.722 2534870.8 1634071.027 4969603.059 3034385.563 3128794.896 2847139.656 3133657.901 8974635.476 16790944.95 5310599.505 4174378.748 2482799.35 10361203.68 13402551.31 2722815.417 2896803.6 3639912.247 2673486.28 6736156.019 6497510.164 3463252.039 4070408.164 5273366.096 4750131.1 2505672.365 2801014.608 3317747.333 3962242.675 4955925.125 3107158.322 1798597.341 3516846.366 2918166.207 10758632.75 3342984.398 3060700.735 3245533.467 3304446.907 6653851.484 6433415.539 90482219.28 64543810.96 51098022.11 40644778.74 52412115.39 62018716.37 2381043.225 1305636.823 1322622.616 3515890.744 2891861.581 2082389.566 7250315.013 2020761.684 2174187.732 4085225.125 2293195.726 2319380.749 2617340.08 2790974.887 5250522.123 5863748.509 3062111.033 3102883.854 2819388.188 3733770.417 5286905.947 5383067.47 3304749.63 5217370.626 8964471.055 2976978.981 2777489.222 9548541.379 11190091.76 5072384.769 3437564.812 6493876.439 2906604.85 2551960.549 5936451.852 8409819.301 2848847.458 7609402.848 5158652.734 3896383.078 5210868.936 4971601.45 71670648.89 71651531.68 61896677.51 43371111.65 51068956.86 52688827.25 263675.4854 793458.1931 159683.6003 0 16484192.85 811661.969 1301076.069 811030.5127 3790100.053 4496373.455 10690482.93 1074332.645 1231775.732 2392745.611 2080118.849 6439656.763 1437765.37 3440886.619 2583934.762 4976472.158 3412720.119 697493.4733 2721941.391 4610623.575 3092264.585 3711079.22 3390163.036 1895510.674 914718.5733 18590256.58 3339822.446 755654.3332 3644722.277 2386239.08 389379.8663 9312483.698 5576249.39 3654278.391 3316875.947 62993078.53 63529298.99 60069942.18 50437026.37 349.2347_254.9 - - - - - 349.2347 254.9 4 349.2399_193.4 0 0 0 0 0 0 54900.18343 78280.90654 0 0 64898.7487 60575.31905 68695.10553 0 0 40013.80873 18905.82597 0 0 61224.1618 72959.7394 35548.16493 479379.7349 0 0 89099.03123 67600.96684 70139.03433 99139.38031 112146.0808 0 173141.1791 271207.463 0 237515.6915 182744.8874 0 0 38348.42578 90870.66442 0 0 0 0 399230.3451 452834.7842 0 0 0 0 0 0 0 0 0 88615.74065 144550.9446 33944.49055 0 0 0 0 0 0 0 0 0 0 0 0 76236.22239 0 0 0 44601.23041 0 0 155860.4552 349733.56 0 0 167868.7939 130841.3986 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185042.8743 0 37720.75114 0 0 0 19375.36672 0 0 0 0 0 0 0 0 0 0 0 0 411317.1547 0 0 0 0 0 0 0 127465.2079 145706.5133 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 68257.65618 66797.27777 0 0 0 0 109283.1379 0 0 0 381278.2858 0 0 0 0 0 0 186300.0038 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.2399_193.4 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;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=RHQQHZQUAMFINJ-DSCSGEDNSA-N;NA;InChIKey=UPTAPIKFKZGAGM-FAIYVORSSA-N;InChIKey=WKFXHNDWEHDGQD-ZQRGSSBZSA-N;NA;InChIKey=AIULWNKTYPZYAN-UHFFFAOYNA-N 349.2399 193.4 3;3;3;3;3;3 349.249_194.5 1389830.484 0 0 0 145896.4373 51373.34328 0 1720175.113 2248976.423 513335.2377 2749093.602 4128183.091 0 0 0 0 0 0 0 2268565.476 7341852.661 641536.3991 0 6442679.802 23126.12772 72004.17344 2540711.602 2944085.654 3332074.915 0 4246378.944 29484.83618 0 5095174.59 0 0 2405374.19 761908.3084 676095.1247 2364385.105 1976277.944 3327075.293 0 1282726.451 17885.39644 239454.1434 0 0 0 0 0 0 0 0 0 0 0 978567.2375 1097231.258 706005.6321 5704738.831 4544888.237 3313376.386 6423443.497 505008.2319 2187270.071 0 300124.284 1559256.687 1672733.975 3067495.338 2724001.86 0 0 3322343.11 2110001.36 2937425.308 3064491.255 825628.6583 0 6331665.142 443942.558 477534.7569 0 0 2351491.595 419099.4689 2397141.146 3586829.961 3121097.58 529476.6237 0 0 0 0 0 0 0 0 0 522097.0014 505937.8238 2201160.968 632109.1441 7381034.131 4766095.751 8639579.885 1400593.12 1180775.93 3590965.565 2810072.705 824664.2689 1814384.829 115572.3578 439780.3342 136373.1547 0 1439538.036 139814.728 0 437741.097 422952.3021 393985.9071 0 165368.8602 0 126110.6595 118570.1904 136705.4197 88782.14227 127438.0376 100215.3731 0 1888368.684 1759471.014 0 1768842.183 2747870.202 172016.3221 2089508.402 440489.5506 444341.2297 0 0 0 0 0 0 591726.9228 592591.9662 0 525271.3004 865669.4298 906503.2081 935295.0876 0 0 0 0 0 1007108.081 0 491866.5992 488571.0027 0 479204.6985 482404.8322 586715.3258 581499.4262 456035.0945 0 2945385.599 2996713.805 1710503.903 1875600.113 0 1421144.652 11482169.47 2023083.428 2960740.12 1485673.283 1974431.729 1765393.826 847814.6338 2321175.097 552415.2803 567668.0549 0 0 0 1388542.771 349.249_194.5 - - - - - 349.249 194.5 4 349.2728_236.7 1726381.056 2201589.512 1522398.61 1446050.172 163385.6044 190584.3542 172324.9858 169262.9538 190905.9147 172053.3226 202790.3466 158917.5769 316727.8188 274558.2109 157467.7827 197671.4364 163982.1545 180586.5953 194606.0779 204949.5144 154376.3668 179935.9898 193338.6861 0 199258.7254 214661.4725 188838.7798 175488.7528 173858.7739 205987.3785 158287.4847 148587.1692 185485.9573 182697.529 233247.114 229585.4826 166296.004 138068.2606 105594.81 128347.016 113788.2265 93937.1337 96892.16365 65709.94474 103514.9235 92482.48833 1890811.009 2645545.062 1946292.943 995879.6495 1563948.937 1518679.423 156004.7906 150150.1673 269924.8495 172651.8878 261859.882 186684.5349 215781.1566 184813.0269 219935.1052 207506.2272 244690.4609 998148.6032 183850.9652 0 0 217373.6034 212685.1761 218991.5254 208473.284 201493.0919 208485.2723 233828.8877 192626.7394 170106.7035 182217.8913 0 161743.5268 186041.6619 182345.1005 174255.6569 195499.4376 188220.3703 209934.5255 182973.1546 214958.4589 172968.2459 168861.418 163620.03 190856.4659 223502.6257 203669.6358 200591.9708 2862516.094 1965465 1092753.167 1456728.717 1824990.315 1527136.934 131210.1783 283551.7027 172497.9521 168307.5015 190833.4704 138130.4205 125684.231 188195.3347 218088.1525 161568.8419 126557.1245 146947.5523 148757.3255 141670.4164 160716.7007 172304.9126 159372.3411 127005.8929 0 137537.0346 189964.0356 184548.551 112927.6217 173440.4523 148793.8582 245824.8932 186980.4607 171434.397 587993.5059 278335.5266 316050.2306 132933.6997 0 171129.1653 205991.7256 210279.0203 207212.6524 0 172502.7079 101974.7328 183802.3331 176336.0461 2825391.495 1648732.418 1477554.078 1379487.105 1398436.964 1621804.323 83154.24421 102429.3044 125978.0504 161336.3966 109602.7289 133090.1636 131581.5824 197355.3633 181338.7668 229735.9871 0 164129.8264 124750.9276 168073.1124 130704.9381 0 0 0 352551.8846 172464.9391 141386.3741 134871.9566 97520.99253 260583.828 45645.16144 327906.8849 0 0 132841.1536 0 0 0 122121.891 0 111653.7898 0 0 102850.9541 152437.4707 781220.9184 2575713.279 1634392.685 1123814.953 349.2728_236.7 - - - - - 349.2728 236.7 4 349.4193_247.7 853212.0412 337276.0919 216306.9366 231246.7186 316135.9396 329624.8217 950056.3551 1023240.357 1040861.123 983643.8484 961572.2278 963674.3251 1008444.794 931094.8959 1182416.451 1048973.842 1029052.258 1020501.658 1150373.459 1103606.948 1056590.832 928978.0685 1090896.075 1042330.368 375661.5307 373643.2601 1070834.423 1021286.094 955606.5992 865696.3409 1113521.006 1044189.555 987916.3365 1071001.809 998288.6296 606804.129 965363.7161 1051338.133 1098962.998 1137265.145 806911.5322 791461.6924 776065.1482 726076.7961 224882.0423 247680.7867 1353917.493 1272071.747 256825.9413 306046.7313 1832052.998 1328986.11 112558.961 124286.509 990042.3435 985484.4003 865474.8804 885215.0894 874401.759 920632.5198 889121.7036 744778.6775 756868.8303 808082.2352 874912.1253 945114.6939 1117326.17 1306020.304 913638.3251 885575.8812 1034324.556 885991.517 171544.3481 167940.0557 941688.9844 1116946.795 810828.9671 1131027.648 963952.47 826101.8841 1181192.672 1047783.543 806358.9556 948341.8772 952853.5883 961505.3404 916763.5259 958972.9987 854865.9685 885967.4945 1007169.984 1113271.341 95706.89982 59954.51316 0 0 1115621.021 297903.3526 2586133.346 0 92648.20325 79403.77128 998433.1652 992862.9874 1065986.074 1047547.787 915697.7134 1255523.455 936635.0644 1023517.126 869482.6919 771482.9755 645535.0106 832995.0511 873931.4691 1023703.269 1097607.754 706758.5387 786554.5388 953755.2141 89203.79336 55225.3053 1094901.865 1158385.345 1002251.88 879242.3577 1014959.573 1020930.287 1267863.906 1059040.251 1142997.49 1060176.281 1063624.222 1057749.354 983722.7908 877644.2483 1048733.253 1081103.038 993493.0501 1059545.714 30764.8497 0 0 0 251018.4165 1644139.006 0 0 439848.3986 408840.8127 859484.9231 788851.9442 756384.6727 891536.7436 831367.4438 824175.6815 817006.8935 849339.8751 840861.8281 878135.095 770732.9153 739080.1357 835116.6234 895448.931 798179.7652 895040.3174 826184.5613 435041.0357 412733.3078 796047.5355 786148.0933 700470.8065 817418.2421 779204.1247 888417.715 914143.6838 718008.6415 785281.9091 1284630.072 773986.7809 777983.7542 837083.1102 820830.4659 972976.9213 868264.9175 368734.8749 1349888.443 0 0 0 0 349.4193_247.7 - - - - - 349.4193 247.7 4 349.8651_156.2 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 135513.7667 128232.1299 0 90458.22165 172589.3412 129549.3248 250571.8645 297240.9009 123288.3638 193989.9181 0 0 414625.071 402368.0572 227658.6394 285373.458 288280.3248 240212.1723 287576.6485 261148.826 206313.7155 0 346628.0292 189634.5154 355152.9537 288255.1697 336709.9991 330040.5452 360530.3679 0 0 0 270542.1597 264016.5131 342134.607 334187.5832 0 97980.72457 385337.798 285402.8428 0 0 0 0 0 0 0 0 71007.69991 141908.5461 120649.6679 195539.3481 145515.0791 139530.6961 118165.9848 341771.6004 157370.3716 261495.7492 122356.298 302923.7638 0 164528.2573 255623.9907 145712.8796 186094.4478 345721.8082 313962.6696 302125.4876 180986.4424 191242.0698 243044.8449 323947.7716 170055.6336 210164.4126 416454.142 286780.2483 0 0 96367.1878 238427.8034 300935.0063 246121.9293 271577.3461 279172.1473 270093.9843 267202.8154 0 716530.7094 0 0 234745.1497 195502.9856 0 0 0 0 339105.4983 281031.6996 378713.7886 107186.0088 229043.3358 286900.6488 235588.5548 325892.9146 310260.9204 209249.7832 300195.3249 416239.3137 221822.8401 55852.72969 0 213306.4089 357042.0399 0 80928.3366 517786.369 360112.5629 0 155085.1416 83954.6687 375796.196 159523.5965 193321.6934 122105.8178 163412.8926 206771.4514 0 216469.6169 199653.9023 0 190807.7771 0 0 0 29346.13195 230562.2119 217931.0614 0 400894.3121 349.8651_156.2 - - - - - 349.8651 156.2 4 349.8735_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 246627.3987 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163776.03 0 230034.0481 0 216276.8995 0 324996.9753 420263.8673 133547.3104 250097.7192 114010.5116 236709.3148 219703.2308 279541.2794 246532.5275 0 364883.6371 214232.1963 289680.2501 145913.8615 174500.5067 238653.0286 390150.0896 242131.1834 160257.6788 90342.44903 251396.2967 343728.1842 198622.6894 190937.1965 187958.6735 286501.7415 121509.6393 202182.8981 137120.4749 0 0 0 2288.492615 0 0 0 0 0 0 0 0 176216.9087 288931.2079 141153.1195 139720.516 186834.9224 190894.1766 369832.8833 191813.6762 265157.3327 220099.6827 237812.8909 268091.9905 243966.8824 296070.8943 194428.571 154280.9475 337457.0569 127486.6862 223047.7243 174479.5536 267867.7223 178670.8367 245735.3456 232265.8704 240726.5688 273987.7119 182095.9908 186794.4094 211066.0153 238423.1174 204450.4653 446144.657 118014.2489 198609.3641 346132.7996 168748.4162 0 0 0 0 0 0 0 0 59766.83034 17787.40285 0 86261.33677 165700.8405 236733.0591 262436.2358 192910.9954 0 0 218324.4294 259401.6966 297214.8472 105846.0364 195209.3033 203903.7978 134611.6182 239978.1762 182662.9739 369962.7219 192933.1615 259288.6495 289853.8019 240751.1398 319299.2497 402101.0342 302617.3592 229760.2372 270136.4224 208751.2073 285702.7247 222638.9025 191776.091 277992.405 320632.0656 353353.9796 221617.362 446496.5666 194011.3839 131404.9751 0 0 0 349.8735_185 - - - - - 349.8735 185 4 349.8939_151.5 237948.1682 0 0 0 0 0 486605.84 437896.4896 367430.0657 132931.5867 0 230113.0724 364929.7029 0 315952.4618 266978.9434 264275.3172 356804.9753 118194.024 148325.8464 134853.2818 138639.4903 145246.6668 205547.5394 0 0 256813.0942 170345.3009 198985.3339 197907.5168 191999.6259 145698.1647 207185.5592 369175.5993 280210.5702 0 132534.4413 147194.8681 173394.6983 244757.7147 0 0 0 0 0 0 0 0 0 0 0 0 173368.5557 142168.8701 219166.9228 295122.8492 356974.7611 135787.2176 306704.8493 216789.2293 343209.7806 342881.3737 253261.2514 0 0 344879.2396 222082.8197 0 256253.5937 212192.9037 209415.1571 161713.5382 221871.652 305896.8586 181018.5857 192577.9607 254627.671 273803.4811 78017.42416 319655.6686 265195.6547 220329.7164 217675.0367 8534.679244 260015.5327 253165.9517 308101.0929 162540.3831 62238.46592 49854.81699 151098.2474 200039.1053 266001.2458 0 0 0 0 0 0 0 298413.1206 323645.5866 250386.2002 60387.0983 332078.1069 76002.02428 259772.4905 75857.26847 175266.7467 325250.3081 154834.5992 273282.7929 0 11735.65999 150362.9933 128587.404 371680.4191 227366.4302 290614.6487 193652.7124 120064.9732 108481.6313 299813.5656 285467.8154 225952.139 194321.1067 268508.5486 0 0 0 0 253269.8079 294718.8805 251083.5456 0 322415.4319 0 0 0 0 0 0 0 0 0 0 0 0 296783.8276 279034.8879 0 190647.1465 357643.7224 188846.302 301716.9882 0 157228.779 0 179535.8555 0 0 0 0 0 0 0 0 153651.7266 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.8939_151.5 - - - - - 349.8939 151.5 4 349.9098_33.8 0 0 0 0 1180901.71 1119971.596 1684708.202 0 0 1246057.002 2125521.802 1167047.332 0 1219836.757 1324776.243 1356615.564 1298311.164 1208201.573 0 676051.968 1335307.826 955798.181 1742788.192 791173.0475 2547966.341 2783844.179 0 1879617.863 2275613.926 1580812.229 1596928.099 1586853.242 1230129.567 1354363.558 1886030.346 0 1686752.401 684717.1145 1155660.013 1952223.089 866304.103 1135349.009 1114191.23 1074832.927 1991046.656 1954980.049 0 0 0 0 0 0 1305947.528 1745702.128 1431502.564 0 0 0 0 0 0 0 734424.1172 0 813825.9547 823956.616 0 2773036.06 0 2336456.445 1446965.486 1052591.232 956363.8785 1321147.512 1217796.846 0 1307328.205 1823559.889 0 1563921.882 2391181.566 1579769.113 1437348.16 0 1708529.924 0 1848271.795 0 1515306.926 1250785.316 1281414.011 1490048.125 1724966.407 1622206.622 0 0 0 0 0 0 1508876.775 1916305.385 1451535.958 0 0 1095983.253 0 2260094.144 998202.6062 0 0 1295603.214 775967.5837 2105462.506 0 0 0 1689851.628 0 734413.7063 1323176.185 608703.714 1816660.567 1146384.959 0 1492776.498 1700694.248 0 0 2235349.707 1039941.089 2248637.872 0 1721132.367 1689775.558 1457855.944 908549.8667 2182547.003 985413.5163 1071858.885 1941171.193 2001191.615 248387.33 0 0 0 0 0 844706.3396 1590183.828 1293010.707 0 0 0 1523349.389 757322.6009 1760132.54 1174918.452 0 2617847.497 802078.977 1435209.883 1147698.412 851864.3091 426238.4841 3176535.29 1260438.73 1538395.597 2155374.668 2028288.549 1332609.716 858854.1261 1985759.964 1308883.665 1266614.431 1551187.826 1358176.715 1180831.358 1590425.72 1613813.627 731838.07 1274301.208 1909599.49 778620.5466 1433151.392 2567999.452 2116217.635 0 0 0 0 349.9098_33.8 - - - - - 349.9098 33.8 4 349.9932_42.9 0 0 0 0 0 0 503103.7939 0 2211301.872 1278759.918 0 0 0 0 0 1446958.985 0 554930.6117 0 0 0 1492595.297 974592.4793 0 0 0 1532666.226 681828.0743 0 0 2375579.528 0 1086792.346 0 1155774.37 1307495.161 1849478.599 1276495.141 2036998.066 0 3230235.479 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1704902.274 0 0 483528.9378 1353595.383 2387784.484 1447146.875 0 1681360.926 0 1651118.721 1135419.197 0 892294.5996 0 0 0 368983.6888 1382194.939 1180374.745 0 0 1859908.891 0 0 0 1666770.106 0 0 3156107.686 1704607.792 1549249.516 2090126.158 0 0 0 0 0 0 0 0 0 0 0 0 1347070.415 0 2275602.904 2361919.965 2848038.808 1396587.844 0 870944.9325 0 0 1221756.672 0 1372522.029 1439909.811 0 0 3033003.049 0 0 0 2542008.1 344814.3804 0 813095.4995 1054686.81 1204865.753 2125722.951 0 1289346.451 1363955.698 1588948.258 1727831.093 0 2129232.241 0 1797226.09 674827.5537 1719279.593 0 0 0 0 0 0 0 0 0 0 0 0 1148955.869 0 0 2363359.105 0 1052612.99 0 1658369.56 0 1188645.936 0 779327.1468 1004331.476 0 689487.7447 0 0 1475236.581 0 2177384.021 1749805.98 0 0 0 0 2925924.585 3424155.913 668755.4578 1292676.822 1255748.114 1202937.59 1270707.827 1439463.835 0 0 0 0 0 0 349.9932_42.9 C17167 Eudistomin C M-H2O-H Unique NA 349.9932 42.9 4 349.9998_23.3 0 0 0 0 0 0 0 0 421612.2224 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 885511.6758 1614974.609 1655589.817 0 1891842.789 1531534.447 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 541851.3966 888149.0584 1037442.164 0 1561963.41 1097649.185 0 0 0 0 0 0 0 0 0 1187739.053 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 325997.1554 817879.2962 733397.4032 1382302.874 365259.3239 1249683.633 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 831208.9016 797474.6607 1692205.802 189276.5141 349.9998_23.3 C08088;C17167 Efavirenz;Eudistomin C M+Cl;M-H2O-H Multiple InChIKey=XPOQHMRABVBWPR-ZDUSSCGKSA-N;NA 349.9998 23.3 4;4 350.0257_44.5 0 135061178.2 17890203.46 18987655.57 0 0 0 0 0 0 0 0 2502087.167 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 19631235.18 18924618.31 141802603.5 135409297.6 24123791.62 24515906.41 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 20958402.08 22949385.55 129109434.9 123032843.9 18745953.58 20070495.49 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 18481717.02 19347456.71 130039051.5 124733756 16029312.48 16339428.69 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 18045928.71 17672015.71 133677034.1 0 350.0257_44.5 C08169 Meloxicam M-H Unique InChIKey=ZRVUJXDFFKFLMG-UHFFFAOYSA-N 350.0257 44.5 2 350.1067_20.1 0 0 0 0 0 0 48091.52346 0 286901.6061 137080.9591 63327.27973 183841.3303 106907.8065 85558.80788 166378.4279 139442.1676 121380.8337 0 27145.28227 0 123835.6006 318645.8551 163514.0578 288472.1321 0 0 299058.4926 62053.97281 101645.1469 403307.0741 167093.8073 208707.3259 274687.1014 150049.0653 52851.59199 657739.6972 238773.2286 248310.48 0 303076.9397 157172.339 179791.5069 37930.1691 59340.2089 0 0 0 0 0 0 0 0 52162.04227 0 113963.4753 0 83883.35316 105818.9817 148827.0178 225686.7284 97469.00567 137376.1009 164451.7083 157126.9591 82369.19437 107292.8213 294775.7488 226910.3941 207223.9009 154813.2157 54972.49004 454137.1967 0 45720.67379 408845.5352 133140.391 115920.6603 54000.94124 57939.60004 209395.7983 126289.029 138427.0738 100263.9086 304105.7748 32411.18403 194846.3694 346247.6751 248412.7119 110618.4328 181472.5145 99720.56999 238280.4296 85797.79005 0 0 0 0 0 0 0 0 0 122770.1638 67077.96494 198791.8299 0 138499.0642 72072.0863 53760.92272 803849.1815 331711.0708 56549.36862 216409.2016 109802.415 102473.8923 76469.42123 153970.5128 174751.074 62537.5193 88328.43083 0 0 53986.83847 100444.8922 486541.3736 179512.456 66622.44501 125541.4585 277468.0523 528979.6022 162136.307 105615.32 108918.6694 67068.19063 245210.602 69598.26267 81240.76199 102667.9032 25918.14287 66277.57769 91373.5908 120894.0487 0 0 0 0 0 0 72292.41511 0 89525.48895 0 0 109547.7162 154780.8473 118877.3458 138108.3015 116325.2578 110663.9254 168467.6336 175596.4534 147281.1518 204582.4921 125540.2532 99600.45219 205875.4994 92231.51142 0 0 163849.1782 178019.7886 100964.0523 96328.52828 196913.5846 178338.6152 218940.8582 213091.1379 85553.22118 0 154019.7094 446835.9323 206901.097 193692.2346 134116.1202 241097.5169 107183.1733 0 0 0 0 0 350.1067_20.1 C04015;C04016;C04017 N-Acetyl-4-O-acetylneuraminate;N4-O-Diacetylneuraminate;N-Acetyl-7-O-acetylneuraminate;N7-O-Diacetylneuraminate;N-Acetyl-9-O-acetylneuraminate;N9-O-Diacetylneuraminate M-H;M-H;M-H Multiple InChIKey=LVBIMVQYUKOENY-FODKYPIKSA-N;InChIKey=DUOKWMWKFGDUDQ-GRRZBWEESA-N;NA 350.1067 20.1 3;3;3 350.1535_25.3 0 1169501.158 475151.9952 1224785.248 0 0 0 0 0 6007205.674 0 0 726931.4202 3264078.194 2719326.358 4392346.506 2578497.531 0 0 5389839.73 0 0 1835983.605 0 0 0 1243239.729 0 160533.9938 0 0 2187192.365 1891718.31 0 0 1359573.801 3375541.55 2236047.391 0 0 0 2951103.47 0 0 0 0 980491.6331 1394719.821 1641505.519 1681249.187 2566445.372 2963764.738 0 0 0 10272974.98 0 0 0 1479972.826 0 0 0 0 0 0 0 0 0 4135156.505 1217063.975 0 0 0 0 0 0 0 0 2356798.099 0 0 0 2591322.892 0 1278189.378 0 6357943.546 0 0 0 1380752.942 0 0 2744559.695 2016671.75 1550300.054 1553080.135 1541297.261 1877794.287 0 0 2288341.925 0 1973935.874 0 0 0 7028925.955 0 3501842.794 0 0 0 472978.4058 1156299.115 0 0 1473877.535 0 0 0 3093269.768 985175.5734 1533328.711 1772705.975 0 0 1692612.236 2364590.412 0 0 803508.2973 0 2813430.919 1215348.535 806652.3903 674756.0064 0 0 0 0 1582577.968 1142971.071 1802769.034 1732478.912 964411.6477 981370.6107 0 0 0 0 0 0 0 1754516.513 0 1050968.5 240608.9574 1917747.452 0 0 0 0 803015.3527 0 0 0 0 3054071.769 0 712780.8593 7961119.401 0 1495951.358 2089932.595 0 0 0 4221548.222 0 2503998.64 0 0 0 0 0 0 0 1899152.766 3113885.954 350.1535_25.3 C10635 Aniflorine M-H Unique NA 350.1535 25.3 3 350.2065_230 8496268.628 3337583.197 3085860.364 2736472.919 0 0 0 0 182399.732 0 0 1283792.259 136845.3965 0 0 0 0 136642.2896 0 0 0 0 0 236775.5859 119858.9085 0 0 458737.8053 595529.1824 0 0 158593.9042 113852.8752 88209.03741 115160.1948 0 219861.8244 0 0 0 114040.5323 162280.2239 0 166701.8481 204336.0224 199183.7412 2693896.353 2549950.014 1024489.66 2361567.161 4427070.198 4675992.361 285042.6695 432779.3259 582676.5636 94368.17684 0 4481301.458 192827.3084 166691.8017 271556.4894 260706.2307 294918.5722 489268.9065 258848.58 234549.7798 1650255.088 898937.3524 221847.334 142605.1744 188827.8957 130151.6295 374986.3544 511917.0686 171379.3344 128001.9755 148563.3159 265105.0991 311907.2739 179810.0941 124575.9454 288461.7182 185924.8611 252168.3222 0 0 0 341113.9751 537457.945 445792.5943 0 0 387365.229 328289.5072 5912964.35 5922115.404 2927387.542 2124998.204 2947084.601 2883905.844 294726.7842 128869.1019 305169.7919 0 0 124472.2469 189127.3028 0 1029023.137 173050.8961 0 0 311867.3092 0 0 0 0 0 279144.3847 0 403623.907 252019.3823 0 0 386134.3344 0 0 375927.6491 186233.6411 0 0 0 0 0 278149.6945 322772.4712 223853.5315 281584.0938 0 166505.2049 157424.6272 175115.6174 5926796.213 6741282.527 2857784.115 1483687.073 2105855.242 2012405.059 30567.04504 165171.9861 0 0 340501.193 122384.7958 0 0 0 0 165382.7282 0 0 0 111682.8116 379395.1148 0 0 0 78003.11792 119400.4207 0 0 0 11928.1107 53602.35363 0 0 0 548535.8209 0 0 0 0 0 251361.3951 238003.8425 0 0 5751524.773 4810753.095 3613049.718 6239882.651 350.2065_230 C04707;C04758;C04835;C06439;C13802;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;Resolvin E1;5S12R18R-Trihydroxy-6Z8E10E14Z16E-eicosapentaenoic acid;5S-Hydroperoxy-18R-HEPE;5S-Hydroperoxy-18R-hydroxy-6E8Z11Z14Z16E-eicosapentaenoic acid;Chalcolactone;Andrographolide M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple InChIKey=YRTJDWROBKPZNV-KMXMBPPJSA-N;NA;NA;InChIKey=CBOMORHDRONZRN-QLOYDKTKSA-N;InChIKey=ANOICLBSJIMQTA-WXGBOJPQSA-N;NA;NA;NA;NA 350.2065 230 2;2;2;2;2;2;2;2;2 350.2378_256.1 10557626.13 10867590.45 8182345.356 8512354.481 146593.57 232091.4144 447757.9918 230481.3566 1225881.556 329917.7502 447816.3521 400256.6283 605207.2242 193775.1779 296914.5082 282294.2714 570641.7407 639268.5532 241141.6752 644931.9547 608515.6159 352147.3859 451708.3468 2318348.671 743344.1004 720241.0219 451218.9049 454741.6113 260836.5611 721326.0821 458754.25 583606.3104 701165.5399 542690.5884 560934.3135 324130.5169 839605.0069 417263.7525 471621.2256 421089.5401 685118.173 536475.9517 215675.9852 2762388.433 804202.8623 827597.7423 15273887.02 12235923.53 7068022.798 8265615.997 11411971.75 18444966.21 334068.4189 281652.6297 538201.1816 385032.3345 698499.3088 415199.4468 461501.7696 383864.8622 427965.315 1557714.448 2980575.453 838156.6055 692254.0953 397908.3791 1756599.89 2378509.195 382678.1422 460097.6834 489900.7489 391391.7067 1050333.909 1119514.441 497520.8452 672933.3913 817029.6048 760595.3614 334498.8372 566041.6458 529091.7119 617666.2883 786198.4469 783192.8197 330906.819 551266.3846 679718.5358 1811111.687 463933.2846 501694.9403 617160.5385 503085.4203 1130823.458 1084245.362 10120786.88 10346680.16 6484193.985 10348380.66 12210863.79 10127061.69 545422.2434 385047.1762 290074.931 471926.7969 347524.0463 203062.5082 1300142.806 256686.5752 235194.0498 619282.8954 261937.9349 300973.8723 414193.7298 305666.5024 867740.665 851193.2683 275883.8969 843421.7277 368126.2738 560236.6608 839315.7856 850134.7836 392162.133 766964.0094 1579660.964 305161.942 244152.9456 1774743.671 1970832.877 811261.354 294899.0525 1046580.022 342346.9509 508017.4995 1170182.465 1477969.984 510985.0136 1322004.906 710503.0461 481021.1158 765011.2952 745865.5217 9912007.563 13427403.89 11402657.2 8903878.352 14767864.59 11302584.67 399321.9479 486469.7353 0 329628.56 5774213.303 311880.2108 222096.9159 0 401395.7056 651616.6814 2211916.451 554635.2386 209087.0165 135780.0791 31707.42168 1158416.725 0 476717.3306 301117.0768 359441.9204 419482.8324 0 259620.4429 756796.0278 387658.7536 478311.0561 489560.5262 273303.6948 0 4424083.575 322101.6742 0 602517.9815 244154.8148 0 1868713.989 976894.5174 409234.519 398560.8074 5706178.08 8460909.98 7596917.433 9532095.717 350.2378_256.1 C10778 Panamine M+Cl Unique NA 350.2378 256.1 4 350.2528_181.2 0 0 0 0 0 0 0 206256.0112 307770.7524 0 408979.4488 655918.6033 0 0 0 0 0 0 0 296215.9941 1392284.393 0 0 1234574.231 0 0 340878.8462 498559.7018 519253.9351 0 740613.4447 0 0 918163.7619 0 0 309963.3053 0 0 348848.569 280560.4041 508326.7569 0 77105.97601 0 0 0 0 0 0 0 0 0 0 0 0 0 157288.5206 200409.4356 174049.9645 1161520.091 943110.0082 704954.5169 1353031.978 88963.34392 447070.9596 0 37738.90136 327870.7002 337389.2893 631029.512 564354.0749 0 0 691845.5485 402479.3205 585661.9527 621450.5052 176004.5898 0 1332037.378 51056.81448 34849.75922 0 0 471141.2701 40898.80442 505037.2932 754687.8164 679855.9862 52200.55562 0 0 0 0 0 0 0 0 0 0 0 286016.5254 0 1231158.886 798274.2532 1495696.641 91593.02537 109612.8783 547632.2304 435066.2917 0 235763.991 0 0 0 0 146577.721 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198182.7018 184414.4619 0 193381.8909 417708.1848 0 271020.5295 0 0 0 0 0 0 0 0 231958.8716 0 0 0 199490.8354 203568.9668 220124.4777 0 0 0 0 0 226898.7842 0 0 0 0 0 0 0 0 0 0 568723.7932 592134.4798 349176.5939 367575.4689 0 288642.6019 2112774.787 399754.3222 581010.62 308928.2989 389511.9933 358388.8798 193918.8914 444594.6836 0 0 0 0 0 0 350.2528_181.2 - - - - - 350.2528 181.2 4 350.7634_29.3 1497148.246 5619234.279 4381348.493 4259797.03 2354337.432 2600388.595 3792863.478 4559968.175 3422508.182 0 2185979.226 3611183.954 514234.0285 2698882.999 3262217.325 4455555.468 2044242.082 3037972.83 0 2467554.159 0 2428893.302 3201457.094 3487150.826 2037684.891 2443413.083 0 2476309.869 2911424.323 2695832.199 2047463.777 2166879.758 3686716.628 0 0 4662506.716 4674185.99 3245901.01 2729004.898 0 0 2869595.248 0 1352400.217 2680429.653 4490159.658 4648291.524 5158134.163 5654653.161 4091409.751 4568676.837 4084207.587 1871832.131 1943122.33 0 2957193.033 4931795.606 3218483.272 2659426.049 2291931.54 2848658.32 3661193.871 3495064.595 2983333.913 2489641.834 3841758.37 3095200.425 3870269.774 3528708.652 3325192.707 3497533.229 4572408.386 2163771.754 1425921.869 4349720.346 3284189.09 4383593.607 2071917.54 2661756.492 3301287.499 3603904.077 4097734.346 2734696.622 4257147.628 3424333.001 3070760.201 3503789.355 2900331.795 3995965.519 4067293.71 2747268.993 3720258.843 3347467.606 4218276.146 4054472.512 3653567.325 5466151.463 3153547.539 4336632.19 3905432.686 1625852.185 1507711.255 0 0 0 3224624.255 3229528.836 4946155.354 4063699.34 0 1306179.837 2475211.338 2426490.434 3086515.591 2778036.334 4820143.314 4262649.496 3415849.103 4202637.08 3018785.185 0 1843372.425 4359087.887 3316971.959 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444319.9822 705552.1724 283083.0624 1371130.528 1243446.915 0 0 0 0 0 0 0 0 0 0 0 0 526358.4014 424768.2652 657797.6927 1303139.549 1014757.105 1395268.377 1037584.954 707330.3516 1087798.601 589653.4101 1147520.267 1284091.552 885253.8356 902753.015 3392651.705 2894216.418 998429.3726 1998902.791 447211.3684 813966.4368 906449.2802 2172844.831 898055.5498 1388243.384 518394.2834 1043825.705 571878.8854 1470041.845 283497.6704 1504523.931 827791.4769 1338888.962 750466.1483 922091.1078 2400749.639 2427136.081 0 0 0 0 0 0 0 0 465609.1142 491981.6087 573219.1043 625826.7904 657362.012 716453.4273 730009.0315 624327.3117 742659.16 854379.2789 792824.6805 803264.5251 773331.8024 762355.6667 748745.107 705626.9984 865060.4803 1033266.705 1127893.215 807587.0686 918765.3838 860801.1616 970626.4315 926617.6629 814381.7536 1426385.599 833961.4582 746334.6399 6427618.296 856782.855 799549.4219 777051.2123 938600.3994 677656.3119 723045.0005 1179970.64 1156168.311 0 0 466060.8184 0 350.8585_258.5 - - - - - 350.8585 258.5 4 350.8842_152.8 914860.082 325911.9644 247844.191 381403.2215 511933.474 550811.9037 879808.1359 848226.3078 697341.06 521989.1092 597693.7375 586035.7748 492353.4586 664264.9337 673649.9955 585609.2559 756829.4081 985894.7405 365821.6146 619161.3048 722194.4295 370355.2302 779242.8922 811062.1876 501681.2121 417763.3784 631071.5559 718038.5878 750110.5009 615121.7265 749544.9929 671483.4773 728771.054 744471.8886 731589.0427 560983.4729 737590.2784 681094.1495 601375.3034 526558.6248 499270.3101 427933.9595 407554.2624 483088.2832 468610.3555 473729.57 223824.0977 321546.6509 241032.4048 111284.4022 143095.446 230205.6353 732436.691 883273.0655 694101.5229 663593.4227 797716.5004 890043.1672 849747.3912 754024.6993 949663.4575 865314.0474 600679.0101 582009.1816 593874.1047 499232.5221 670509.3237 560173.1578 535886.1389 707788.4663 745191.1463 619684.0202 906283.6355 912441.0668 520161.1416 452010.498 490372.3176 614131.7341 678795.1105 608711.7647 615483.7477 633804.9123 615772.5243 583228.2514 713144.1586 492839.6171 544876.7789 665221.3575 702110.4479 566183.8493 749564.8102 614966.7091 556052.5262 544866.4318 220969.1747 182181.8721 194414.2721 159236.3789 224563.4965 147705.8964 847951.7092 891928.7856 519828.0171 760771.3983 440825.9077 814418.913 750900.8699 774615.1406 661643.5499 432801.6479 458893.9234 802086.3489 531426.3442 598289.7803 763664.9532 685664.671 801267.7367 635140.763 603702.884 635617.7415 978785.7154 1022670.496 712327.2544 698771.0768 470777.7488 330521.6086 732086.908 610445.3286 402570.8518 534464.8868 616772.7846 639468.6974 531633.6662 773223.4653 480465.4067 654325.6316 640764.6326 727669.0881 574821.7478 666595.1726 614877.6128 601753.6432 278867.072 214285.9006 250926.4617 406737.1774 375341.7677 351149.5657 859804.0327 874391.3754 614057.0446 976996.3079 847781.1059 907606.1863 759170.7876 616844.3014 688461.7835 645503.4492 753858.9327 661084.8438 744145.7966 604204.1964 605851.053 659637.0769 568604.1503 738093.4674 817548.4503 975651.928 1007214.294 400706.8529 280064.0375 561767.6869 654393.3316 408339.6754 272633.099 531689.7625 456679.0222 572611.094 346051.1211 492566.5259 566006.902 561480.9277 538749.0668 531113.7992 574699.7902 557250.7939 631856.0198 244579.6032 293048.533 204158.2664 238115.1233 350.8842_152.8 - - - - - 350.8842 152.8 4 350.8854_31.4 0 0 0 0 727218.5562 0 0 2414239.204 1290829.196 1993905.321 1479294.391 1258699.281 1227091.688 0 2225622.47 1221668.841 1990781.987 1388146.846 0 1063646.694 1560166.652 0 1199371.612 1203723.873 0 0 1316288.197 1675161.94 1069272.964 1271575.418 1219343.544 2181115.645 1095427.972 1259949.88 710671.9299 1368156.249 1128251.364 1162430.704 1455575.408 2041121.67 854711.9223 1504770.792 1059837.635 0 0 0 0 0 0 0 196165.5834 183755.1263 185177.7508 193259.4683 187849.2842 274409.2693 699271.9115 1161104.694 2573518.739 2084807.107 1295875.329 447589.7769 1148877.822 185386.3409 348701.0928 1330780.294 624712.4412 1188918.252 2330645.098 1905416.271 921743.1973 385443.7247 192950.8601 196958.1602 1079708.138 1708239.011 1801711.753 1818152.212 540098.859 1334970.193 1371710.357 1329888.686 1182274.293 1478221.301 2411884.059 2208757.702 1629471.546 191723.9946 479035.8964 1152675.545 2010613.163 186487.8549 191333.4638 644338.0125 180393.3371 363211.7633 200306.4602 305325.0589 31318.56109 32465.22391 34348.40663 39878.82097 477904.3284 1252533.699 2263169.609 37727.27697 1741150.74 43634.94835 332912.2896 1413437.236 1760835.429 352154.5699 1098610.349 1017998.649 1389953.296 1613259.986 733477.9732 1817373.414 2277338.775 851232.1164 45645.02097 47482.59778 1286610.62 1715169.023 1043702.697 2224482.149 1841465.122 1293552.025 1175388.98 2315748.257 1240924.049 1448557.198 2574241.921 460721.4496 1868220.588 1340094.25 254319.3498 1622151.276 863251.9102 1877782.006 31440.48709 40958.47103 31047.71784 51865.72881 200351.7386 0 0 0 0 0 808340.5247 1716680.074 2025586.799 1576473.384 2147948.56 1894916.905 1041491.406 1295198.443 1204621.824 1514465.713 493079.4398 1699352.647 1973129.872 1072066.888 1614390.522 1525259.271 0 0 0 0 1441341.247 1373329.136 1340891.051 2279652.853 1322759.07 1912733.331 1509671.945 1873957.058 1644781.441 0 1868884.324 1158775.987 1138207.703 1592031.6 1338969.42 0 0 0 0 0 0 350.8854_31.4 C17107 Violacene M-H Unique NA 350.8854 31.4 3 350.8988_46 914298.3328 0 549710.8502 735771.1979 5288066.921 4385927.428 242888.1896 722738.7075 1498258.189 2032481.105 3140418.435 1966836.517 1999645.519 2650805.749 900691.9883 2124876.374 1026777.359 573364.0103 2419549.923 918472.068 1627220.616 0 0 332732.3524 4429544.998 4694294.767 360591.1496 1323938.78 1333771.112 0 589871.9073 766278.7062 1138067.66 1072379.017 1802309.943 759386.5694 940853.4252 0 295689.4198 0 237663.3062 1407486.118 2475806.052 1985385.945 4196948.153 4068420.769 661417.7746 600454.7885 0 0 2019911.112 1460786.432 883384.715 1370126.927 988564.4734 1228139.85 0 520955.7103 1295531.801 307100.874 945668.7237 704322.5935 2100904.278 1613625.438 1127930.256 0 291719.1201 793663.4275 101507.9866 1009809.596 1146570.916 935012.5007 1004404.181 685558.2472 365526.3319 3193283.968 592286.8424 668266.3971 1438589.784 591514.1929 1179369.772 668877.7845 3869643.149 1356948.438 2503968.23 1731317.109 1596511.29 229792.0803 762126.4873 2157366.407 1426008.982 2329077.007 4997660.615 5025110.419 1485908.893 2047467.772 2880248.563 1872362.085 1253950.079 1135477.691 0 855802.9085 6561098.6 914774.0162 1816919.829 961720.6918 0 0 2026877.742 410387.8314 1303722.15 1139318.703 2999694.735 2157193.145 216406.0895 802684.3397 1033739.042 2043833.245 1510886.571 2142050.55 316004.0317 367538.0268 509427.1379 1263221.994 1419650.649 2167100.954 0 889899.0843 3046266.693 2192413.474 2991571.057 418313.203 1604288.222 1261297.735 1763561.979 0 1099958.026 0 3615589.753 1484674.479 3371504.699 3246014.332 707869.8336 1878240.585 687203.4374 0 669768.4584 422833.2083 0 187703.0002 4632973.093 0 273005.3714 266194.4069 1120633.003 1730551.254 1122585.29 1835819.964 638003.9 1100542.284 4123660.104 2198490.705 6260236.792 2474350.775 1430884.297 1728706.552 1425231.847 0 89567.48713 2405031.446 1718428.703 1318264.332 208327.9737 2492121.84 2184167.894 2368562.504 1670811.255 598471.1264 2352595.468 1819987.542 1336799.781 1616077.403 1178749.769 1762988.092 1685397.257 2403534.167 2448528.623 997234.7834 986714.4725 0 1848710.835 350.8988_46 - - - - - 350.8988 46 4 350.9398_26.7 535823.8804 0 0 0 0 0 0 65551.23707 80288.52907 88442.00156 115629.5065 51435.36051 0 65827.97923 0 0 109755.5866 74763.91412 0 0 0 359076.5361 0 276031.3085 318919.01 0 96286.98566 0 0 193795.4649 129209.557 44668.7831 0 0 0 0 0 0 208459.3257 0 306412.9275 65226.44135 0 0 170996.6583 63364.22135 0 0 0 0 0 0 28806.15217 321526.6715 60570.88848 0 257066.7281 169393.0583 312133.2693 0 51338.65568 243644.9131 0 375508.7585 0 82179.6965 482481.8949 0 153337.3048 193000.3665 175103.176 71705.12508 167985.8548 107047.8212 165580.8383 0 64579.18081 52387.59106 160135.9829 131428.9476 50459.92336 164685.6811 51997.2943 293996.8912 0 40486.5168 223953.7125 38101.62085 88703.66806 77956.85387 37630.43144 0 49147.7789 48186.92206 0 0 170808.2691 354926.3251 0 0 107112.4578 3698.108262 0 0 118404.2167 13192.39261 202988.5192 140847.1251 85001.81801 24260.25091 0 235918.9353 125983.7025 0 24187.40856 124411.0241 138258.8332 119764.6373 0 0 40048.83111 0 135831.7499 145792.6433 0 0 136794.5228 0 165555.3112 0 0 0 0 400606.8399 0 0 290265.6005 136493.6003 97145.29517 99452.36776 80690.98363 76391.49354 0 0 396185.5479 485338.9672 0 0 141331.18 0 0 25684.78496 121019.075 233987.4413 49723.70069 0 0 0 76387.68679 82861.06047 148301.9463 73294.29888 33514.30654 0 0 0 0 0 69922.96643 76998.26486 0 187836.8767 0 0 0 64352.65295 0 0 0 0 96449.88397 0 165191.4912 0 161980.7644 0 168096.583 0 0 0 451499.6504 350.9398_26.7 - - - - - 350.9398 26.7 4 350.9435_28.9 18144401.86 26138339.07 10027873.45 9686622.421 20546060.62 19085685.39 10852017.6 34441411.49 15100931.16 18067218.25 34252884.74 27586365.15 15223620.16 21350851.54 33793416.16 39823331.15 52422271.73 40524570.93 35390293.59 30588474.8 45642507.35 19478800.97 18814865.48 20804835.9 18160947.64 18630220.96 13743624.01 36294827.71 21626885.91 11651915.9 11834803.6 16161734.16 31394712.15 28188560.18 16758257.97 16475752.09 28741117.88 20613881.41 11962660.64 13046058.81 15150139.58 17907706.18 35566765.8 24691787.27 18059625.25 18752922.95 10802202.64 10479819.29 28654984.89 43059234.75 13351262.15 15202390.93 16116725.78 17169142.34 26733584.47 57325923.92 33726677.34 20323023.57 19065972.56 33872775.45 27217645.13 15415444.66 27540016.95 17858068.14 20501844.95 16094272.59 19545904.05 28811891.02 25127779.91 18079885.02 11610772.23 16143189.05 16223803.06 15661953.4 12416944.53 31657973.5 23159746.88 19115560.67 18840826.38 13443974.51 14118919.5 17587226.97 25323350.79 15692569.98 30604794.62 17564160.6 16571600.08 12939743.84 17134309.69 22213174.26 25393090.12 50019000.82 24057955.06 25064935.75 12111220.82 10805899.24 40501752.03 26412818.15 14100634.26 14181778.25 15402614.34 15304696.23 25017425.96 19811657.78 22534138.32 13817143.92 15260412.43 14348528.43 17995011.47 19995684.09 39339186.53 39310430.45 15720698.11 38982867.38 15332050.41 26937050.77 30745156.53 21723928.18 17581416.61 21768564.13 15641211.16 15146850.91 20681111.14 25645703.13 64619558.93 41847512.17 13802270.8 22315377.76 26629923.26 50918248.76 20538169.67 27021124.4 24491538.42 13260165.15 19497724.65 18764996.54 22447679.04 17501958.79 20481084.46 15246299.16 19069548.16 18373973.07 14186762.5 14091092.98 26037225.96 27241577.54 12626007.71 12938798.74 13860482.32 13246924.44 26776588.8 11692723.84 14302940.94 13061252.66 20378256.8 16273834.64 11411767.46 29859268.64 54370493.88 22484278.23 19350972.39 26564382.49 21670529.05 27019712.38 23616363.03 24411431.79 38271529.77 13380706.29 13230782.09 21611090.58 54041855.46 20716729.98 22380640.04 43835619.64 30806118.27 15350123.42 33356155.79 24978367.72 12019336.03 37115997.12 19701099.9 21863327.94 21352593.32 20558085.16 15642035.06 19370204.23 18916673.78 12665765.35 12567501.81 26389278.46 24705487.64 350.9435_28.9 - - - - - 350.9435 28.9 4 350.9868_42.2 0 0 0 0 0 0 0 0 3313228.611 2753833.237 0 0 0 0 0 2773442.75 0 0 0 0 0 0 2878157.645 0 0 0 2553442.757 0 0 0 4763775.974 0 0 0 0 0 2396116.773 3119180.539 2801795.194 0 4456861.247 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4056465.166 0 0 2666172.754 2081864.935 4450744.969 2770392.964 0 2174701.675 0 2275077.803 0 0 1416916.04 0 0 0 1375184.197 4564514.6 1945415.691 0 0 2226306.181 0 0 0 2564664.995 0 0 5452816.028 2923445.678 2754018.75 3862199.432 0 0 0 0 0 0 0 0 0 0 0 0 3483992.977 0 4158228.43 3614554.613 5762119.436 1847176.582 0 2119039.423 0 0 2563368.587 0 3135519.449 3006014.191 0 0 5000192.418 0 0 0 3446175.915 0 0 1377997.124 1515012.719 2224012.713 4736228.118 0 2591855.57 3233984.898 3008740 2472466.27 0 3152908.474 0 3476378.757 0 3068023.309 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3560593.222 0 2671232.69 0 3953864.989 0 0 0 0 2089941.321 0 1244818.592 0 0 2692001.892 0 2771022.955 2948665.791 0 0 0 0 5183346.866 3658895.836 0 3717977.444 2533228.118 0 1742658.136 0 0 0 0 0 0 0 350.9868_42.2 C00113;C00447;C11472;C19879 PQQ;Pyrrolo-quinoline quinone;Pyrroloquinoline-quinone;Pyrroloquinoline quinone;45-Dioxo-45-dihydro-1H-pyrrolo23-fquinoline-279-tricarboxylate;Methoxatin;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+Na-2H;M-H2O-H;M-H2O-H;M-H2O-H Multiple InChIKey=MMXZSJMASHPLLR-UHFFFAOYSA-N;InChIKey=OKHXOUGRECCASI-VVXDDPDLNA-N;NA;NA 350.9868 42.2 4;4;4;4 350.9943_19.9 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 227525.7994 320976.3164 261568.014 611762.2972 720964.7915 437431.5149 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 433664.8911 328870.0192 357102.8822 374150.0475 405539.309 442577.1728 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 548123.3741 513050.5568 534222.3015 301668.8191 457452.8288 570816.4317 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 703064.3484 606690.286 706256.0333 0 350.9943_19.9 C13410 Transfluthrin;(2356-Tetrafluorophenyl)methyl(1R3S)-3-(22-dichloroethenyl)-22-dimethylcyclopropanecarboxylate M-H2O-H Unique NA 350.9943 19.9 4 351.0102_29.7 0 80362729.26 90865833.62 98753803.54 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 86878707.29 88554593.94 81566133.88 63577733.22 59556845.34 68080175.07 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 35895954.11 49218291.05 50380212.35 44624750.6 78302129.73 70304361.95 0 0 0 0 0 0 0 0 0 4845705.102 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 46255207.98 59089049.08 15740702.97 29914024.13 80538355.75 77683800.36 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 69357229.79 61929229.25 19405263.73 0 351.0102_29.7 C00943;C07497;C13835 35-Cyclic IMP;Inosine 35-cyclic monophosphate;Malathion;NS 1608 M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;InChIKey=JXSJBGJIGXNWCI-UHFFFAOYSA-N;NA 351.0102 29.7 2;2;2 351.0194_33.9 0 86511441.94 91433280.63 95569633.32 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 78489654.58 91700105.6 116170589 107952308.3 91554127.18 95589525.04 0 0 0 0 0 0 0 0 0 0 2560641.184 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 56576269.31 78302686.2 92406327.14 90035707.37 98698164.42 97468327.59 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 60968803.68 82155874.1 81989067.13 98495007.59 97081969.27 99389986.2 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 16161010.23 0 0 0 0 0 0 76782302.39 90685371.49 96481940.59 0 351.0194_33.9 C14346 Bisphenol A bis(chloroformate);22-Bisp-(chloroformyloxy)phenylpropane M-H Unique NA 351.0194 33.9 2 351.0288_43.7 0 18207709.25 2521547.597 2476670.375 0 0 0 0 0 0 0 0 2721907.392 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 2676736.633 2623014.887 19607337.55 16771707.85 2518068.898 2480405.089 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 2128043.11 2409787.271 15994587.52 17012535.99 1914528.338 1947967.176 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4607258.496 0 0 0 0 4457392.876 0 0 0 0 0 0 0 0 0 0 0 0 1666199.362 1870836.46 17919885.09 18421614.35 2772700.523 2842224.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1614209.101 0 0 0 0 0 0 0 3187989.892 0 0 0 7254285.134 0 0 0 0 0 0 0 0 0 0 0 0 2708467.671 2953281.54 19126443.95 0 351.0288_43.7 C08169 Meloxicam M_[-0] Unique InChIKey=ZRVUJXDFFKFLMG-UHFFFAOYSA-N 351.0288 43.7 2 351.0374_34.8 0 3189909.469 5154359.499 4274085.199 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 3744325.836 4391912.585 2760100.321 3145358.861 4533804.464 4833937.858 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 3090665.195 3744560.441 2532188.626 2973056.321 4612743.552 4590054.833 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 2442537.665 3117230.1 2586203.249 3285317.58 4176503.82 4566240.788 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 900765.4202 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3398325.384 3873355.432 3326825.323 0 351.0374_34.8 C18349 4-2-(5-Carboxy-2-hydroxy-3-methoxyphenyl)-2-oxoethylidene-2-hydroxy-2-pentenedioate M-H Unique NA 351.0374 34.8 2 351.0502_193.8 0 4323.120675 166878.3579 176376.7835 0 335559.2198 0 0 0 0 0 0 0 0 572558.929 0 0 0 0 192262.2213 0 0 0 764099.1942 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148387.9251 0 0 0 44892.0657 0 0 274914.6941 248978.9262 97706.18497 0 0 0 0 0 0 0 0 0 0 480782.353 0 0 0 0 0 0 679036.669 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 117592.6638 0 0 65668.23713 314858.9606 310403.0759 232889.6032 0 0 0 0 0 0 0 0 899617.5629 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 96009.7188 0 0 0 0 0 0 281096.6714 477178.9094 259600.8095 24525.4357 38750.98884 5951.996788 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330007.4448 0 0 0 0 0 0 0 1089425.428 679270.3048 428261.3923 397239.5902 0 558886.0362 569995.2512 0 0 0 0 0 0 0 303575.0703 194018.569 222424.8965 0 351.0502_193.8 C06187;C09216;C15095 Arbutin 6-phosphate;Arbutin-6P;Daphnoretin;Coumestrol diacetate;39-Diacetoxy-6H-benzofuro32-c1benzopyran-6-one M-H;M-H;M-H Multiple NA;NA;NA 351.0502 193.8 3;3;3 351.0754_73.9 0 19508322.03 24660469.74 24939823.56 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337998.3594 0 0 0 0 0 0 0 0 0 24876970.24 0 0 0 0 0 0 0 0 27612198.39 27402284.98 21841344.69 11010378.25 18151528.14 18487273.16 0 0 0 0 0 0 0 0 0 0 4576073.56 0 6676186.467 0 0 0 0 0 0 0 0 0 0 0 0 0 6662909.273 59875200.57 0 0 0 36527484.41 0 0 0 0 0 0 0 0 0 0 18703975.45 18459446.28 10754581 6128012.346 16656361.92 16755631.96 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22196963.04 0 0 0 0 0 0 46625210.02 0 0 42562171.76 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14717489.9 14324705.19 6527455.162 8156375.531 17407633.05 16889981.1 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 53536385.27 0 0 0 0 0 0 18718138.83 18638776.64 9006736.006 0 351.0754_73.9 C11584 4-Methylumbelliferone glucuronide;4-Methylumbelliferyl glucuronide M-H Unique NA 351.0754 73.9 3 351.0914_99.1 0 540783.2132 412988.3286 417164.1229 0 0 0 282693.6327 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268474.9233 154702.2987 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33284.14915 519580.3233 484330.5189 725844.7848 0 525925.2495 552085.3223 0 0 0 0 0 0 0 0 0 0 0 77519.54703 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 577764.6514 594195.9025 356719.3352 333684.8813 447279.5805 459693.6043 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 468939.148 390730.8497 366219.599 251385.0888 431144.8783 390621.3041 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 38190.69733 0 0 0 0 0 0 0 0 0 0 0 0 585144.2986 499297.7045 410173.4968 0 351.0914_99.1 C19590 6-23-Dihydroxy-1-(hydroxymethyl)propyl-12-dihydro-7-hydroxy-9-methoxy-cyclopentac1benzopyran-34-dione M_[+1] Unique NA 351.0914 99.1 2 351.1325_72.9 0 0 0 0 17091.72731 0 25762.87734 39422.90225 21015.01302 20397.74127 34063.57716 29721.75533 0 20718.21702 16189.4268 22128.54279 20638.46127 514906.3616 24701.64642 23678.62272 0 50172.93174 19060.34334 0 41338.78361 0 7543.263992 19073.85388 0 34656.29751 0 38462.78245 20984.06953 22666.0588 0 0 0 0 28741.15182 31052.18007 39655.19632 44913.41029 27595.08053 15244.7061 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 40525.27687 0 0 0 0 0 0 0 0 0 34599.20715 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 32831.64426 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6326.755191 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351.1325_72.9 - - - - - 351.1325 72.9 4 351.1605_136.3 0 2022758.87 1312164.007 1390915.89 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 1346763.973 1318242.982 2174939.434 1650336.497 2025485.242 1387155.488 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 1175735.355 1717540.365 1275918.44 1253027.124 1757939.721 1322851.094 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 1125126.743 1625772.155 1105502.394 1886547.683 1744527.423 1714797.261 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266710.038 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1656640.216 1665467.234 1964691.4 1168141.376 351.1605_136.3 C15055 22-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-2H-1-benzopyran-7-ol acetate M-H Unique NA 351.1605 136.3 2 351.1998_227.3 2113796.906 559963.9634 490169.2659 447567.6576 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1193279.685 372112.9564 290810.5229 287601.6917 626519.4677 603685.7863 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240601.6707 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 1760498.273 0 426233.8465 0 226614.2299 493003.3738 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 815852.7448 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1404386.726 1246499.525 1172004.786 177223.6708 441755.2664 400313.271 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 0 0 0 0 526462.4196 0 0 0 0 0 0 0 0 0 1935209.344 1677357.579 1035560.441 2104871.569 351.1998_227.3 C04707;C04758;C04835;C06439;C13802;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;Resolvin E1;5S12R18R-Trihydroxy-6Z8E10E14Z16E-eicosapentaenoic acid;5S-Hydroperoxy-18R-HEPE;5S-Hydroperoxy-18R-hydroxy-6E8Z11Z14Z16E-eicosapentaenoic acid;Chalcolactone;Andrographolide M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1] Multiple InChIKey=YRTJDWROBKPZNV-KMXMBPPJSA-N;NA;NA;InChIKey=CBOMORHDRONZRN-QLOYDKTKSA-N;InChIKey=ANOICLBSJIMQTA-WXGBOJPQSA-N;NA;NA;NA;NA 351.1998 227.3 2;2;2;2;2;2;2;2;2 351.219_253.4 214334370.9 110617026.5 101134868.9 97384271.54 26478286.56 28364658.58 25504664.97 21624132.95 28168788.09 26663317.25 27074307.06 25721582.76 32612647.53 22121293.73 23490818.27 22134590.29 24413093.16 26606811.88 24471895.23 25451862.18 23472772.21 22652848.84 31325154.76 33231659.25 35486427.51 34357489.08 27976236.48 24461521.24 22046797.97 34873306.21 23694669.81 29685623.18 30109013.03 25554334.91 32971743.18 37694774.94 29993111.14 27003691.49 25243426.14 26738845.58 28057055.58 29407114.09 26433421.04 26835152.31 45130271.32 43109780.92 115084470.7 114801000.6 89971826.76 91089429.24 128529187.3 132523452.6 18262160.08 21333459.7 24810920.88 24975483.89 23935365.42 10851121.08 18671369.3 16085900.37 13210991.89 20269950.54 36157816.37 56141827.26 40266558 36829765.74 59710127.19 69808649.06 28331051.9 17838713 29629659.65 14188486.27 43005329.88 35397356.22 23788302.25 29949511.94 15094405.61 49733808.42 14753221.39 40149701.4 20648203.06 32297752.78 27042591.45 26709356.87 15508763.71 23417930.35 37265233.72 36050253.63 20963539.59 21900443.49 30906791.03 37730287.16 42559257.67 38251516.59 150108849.2 155977172.2 107757639.6 106120141.6 135657270.7 140482239.9 20124019.64 26851499.92 18824314.67 23158565.84 21080246.42 17445456.94 28260793.93 29403388.11 25919921.13 21926915.63 14330162.7 19558697.53 22132351.42 26780732.31 18699119.89 30413338.84 18613030.24 26575671.64 27886822.55 24270647.43 40622594.67 46406001.22 22664019.96 28104198.38 27773143.55 28878007.57 29984102.55 37859999.8 35374984.14 22601266.27 26521790.74 30271017.62 32245293.12 28323916.69 32522338.14 38208272.9 47807626.22 43720362.79 36438300.53 35787349.67 46494006.08 42454517.05 150657711.5 143783530.7 121454540.7 85479126.81 110873704.9 109216846.4 22584624.15 19748676.78 13940809.05 14895499.18 43620371 18838191.36 16086046.6 15055036.02 24275970.8 41561533.25 34444793.98 26265365 17339431.36 12735258.55 34660829.54 73694305.26 27716593.03 47643411.02 18293012.29 37299522.57 40922588.51 16375997.53 20981326.13 15742452.57 19465725.5 27105056.58 32430545.86 18250699.21 17658769.58 52624966.57 23423580.57 22434422.66 22566572.3 35040734.67 27064179.8 37664529.01 34330039.57 39240130.06 33870728.5 147423972.9 139260528.7 111495128.9 140051750.5 351.219_253.4 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 351.219 253.4 2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2 351.2194_183.8 1111369.314 1066163.682 1601728.233 1631755.985 1003712.913 946528.0439 8052924.077 639668.3913 870508.4106 733997.9763 868522.9124 625291.3032 2707506.604 857444.6468 984075.741 562708.6841 643736.0127 2367341.059 1342577.413 709532.14 690916.4785 671437.009 896599.098 1035908.102 682153.9811 937624.0022 939766.8796 625434.7864 868948.5148 2949069.412 797351.9795 1163689.971 1067280.202 671970.2238 1164266.166 700459.4085 1661282.192 1281188.549 724356.1591 2404403.046 1580117.52 1137897.561 639926.5966 548168.0767 1487785.067 1202440.149 1713882.382 1694642.052 651271.4696 1351881.655 1528146.606 1479998.622 1025161.952 932101.2122 2680443.361 2834808.839 685044.8749 663156.4399 684352.4529 3484651.723 700479.0435 706568.8256 1326448.206 1764537.73 816309.2596 1435386.823 1670765.682 2176588.703 2300829.284 747551.4795 910914.7652 683041.4377 926961.3949 908315.791 840440.524 717302.226 652444.6241 1062005.281 676420.8723 1038063.862 780825.2659 1180302.266 879903.4304 697811.146 644359.0084 661052.4384 650761.0304 1500951.074 776973.1623 634796.3238 640379.3598 7972723.013 817280.809 858775.1144 1550504.505 1567441.742 1295039.274 1907600.231 1865555.862 1695576.216 1558602.493 1793218.348 782656.1496 660006.067 538950.1354 603119.764 576368.7453 3399009.666 527118.4251 772224.9592 519578.0913 513829.4276 552855.4082 987942.3493 682602.5729 6811029.951 558861.8578 507036.7895 654090.9895 643773.3338 1368226.27 1416371.961 802661.577 500442.837 537702.4207 1468968.054 981642.3427 4511846.366 1018342.029 585722.5229 881528.4993 806452.1568 545755.2156 682216.0885 865576.4922 3079014.2 849033.4828 1951398.555 1133538.484 651024.3875 1157932.882 1224905.494 1568674.417 1792855.581 2109525.105 2598446.002 1700808.17 1504310.585 1334428.197 1496014.564 699290.5224 4393665.649 463795.3302 822544.4262 1946871.368 448401.4912 336318.2334 739632.5701 717255.8979 4378867.963 351135.3784 311797.828 779629.6627 1639206.868 1049094.964 2184014.089 494115.9922 978009.4635 908631.6376 170444.9892 380290.2693 181977.1009 386530.7121 2347871.853 1810367.064 809828.8534 182945.3336 3162545.349 266650.8812 399381.3186 215498.4738 217667.2679 4218141.919 1444063.158 1938908.509 560007.1189 683434.3847 1475207.585 1734119.621 2440848.14 1130075.662 351.2194_183.8 - - - - - 351.2194 183.8 4 351.2291_233.7 0 0 0 0 0 0 887853.1021 873448.1945 935501.0761 1030603.217 981557.7595 791140.5488 839019.6003 787969.6348 840877.2944 1020566.743 1090527.464 757982.3943 857701.223 971889.1293 819914.3896 1056740.896 930319.8207 976367.1055 490662.4166 530810.5826 923669.7814 786824.2944 960223.7696 519388.2918 939579.4471 1055490.874 1113895.454 1183252.716 1002034.527 416061.0253 888810.4692 1276455.031 1245620.939 1227595.926 1172555.743 1328411.481 1250662.187 974546.0337 567949.5565 365010.4116 0 0 0 0 0 0 0 0 696840.5255 1022838.628 978920.1332 907781.373 912104.0888 889338.6943 704514.6159 1269961.106 1234197.416 1150030.626 926369.0095 833928.4743 1074007.903 1334300.891 999177.8817 958462.4999 825178.1445 864646.3111 0 226008.5244 904607.582 1249933.803 927702.5386 1070238.588 849228.3358 853299.1306 1160148.35 1037859.312 751389.052 1001096.198 765450.9905 1054582.32 874716.1285 991364.6153 839093.6798 921498.2624 890839.0695 984843.5795 247150.4741 278428.3188 0 0 0 0 0 0 0 0 733736.6532 1042163.731 1483259.974 1202116.97 959796.5072 924078.5999 719679.8685 1067694.978 975023.3573 751113.1994 909351.5414 786058.3066 706733.6877 1262073.581 904923.7441 783059.5574 797877.8822 776892.5647 222532.8951 181489.7387 1028823.445 941245.7473 882705.7392 854754.1575 897427.2664 992638.9342 1312990.287 1030086.95 918238.3483 903096.048 1006998.952 770884.0038 1149839.369 877568.7515 1037829.965 889574.4155 976248.933 993308.6153 252440.9729 383200.6585 0 0 0 0 0 0 0 0 685074.2888 741215.6208 0 908321.2122 843323.4693 890563.2013 638388.9022 631052.6884 0 896151.8442 853918.2315 864763.6113 1006274.782 917896.8827 697927.8559 830019.4398 809240.5128 406976.3895 0 966296.9872 1069520.279 895713.9776 850320.6351 917653.2771 1210645.524 1290460.611 936824.6156 853697.2205 1729753.032 1039881.175 984528.4446 867618.5744 1085125.835 1305866.452 1170633.968 704824.2553 0 0 0 465911.5235 0 351.2291_233.7 - - - - - 351.2291 233.7 4 351.2346_201.7 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 154580.8903 0 0 0 0 0 0 0 0 0 0 169032.2604 0 0 0 0 0 0 165146.0578 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211187.664 0 0 0 0 0 0 0 215828.1415 258709.9111 0 0 252013.7293 0 0 0 44320.8413 0 0 0 0 0 0 212261.8715 0 0 0 0 445761.6982 266430.8546 0 0 0 0 0 0 273055.3402 0 0 0 0 0 0 0 0 0 0 0 0 125008.6022 0 0 96526.24256 0 0 0 0 0 206840.8443 0 202441.0275 0 0 116996.7547 0 0 0 954744.4509 0 215955.6857 0 285195.0425 0 0 0 0 200947.5311 251003.163 262243.3199 0 0 0 0 0 0 0 0 351.2346_201.7 - - - - - 351.2346 201.7 4 351.2498_286.5 28548981.45 16496297.49 13024079.68 13522546.23 6549733.562 9801200.425 9658625.706 11736987.04 13887859.17 15010778.03 17778242.09 15809216.39 17142495.64 14484915.05 14879596.09 14399408.58 13894807.11 15313389.06 15239790.66 16189201.8 15277126.63 15566822.66 14762069.55 18371617.22 23432971.61 23602282.24 16714672.33 15353918.05 13326534.04 15352514.51 13727022.33 15780686.3 15790906.13 15750915.59 18706692.3 16268086.69 15312244.21 17196867.16 14276185.39 14965720.14 17849493.8 22235280.36 19084115.28 17298500.91 25486397.97 24767856.09 30874354.42 19487826.79 11095100.99 8664608.208 11184044.76 10314397.09 3063423.801 4393195.887 12558699.29 12910615.33 14352577.56 13510683.21 17138365.28 14949129.09 14535371.64 15047626.83 20020829.64 17493254.12 18780059.15 14695840.01 19794473.86 27062021.83 14799774.37 15802562.69 17091915.67 17876874.83 18969893.83 17708212.27 17159498.34 19932806.96 14499352.77 21694873.52 15865272.95 19578418.47 18026628.1 16547479.13 21374127.98 16551481.56 14557287.91 15602492.98 15620360.99 16426238.34 15814247.31 16554239.13 14829920.51 17871932.17 20526766.21 20529144.75 25469452.87 24549729.93 11066188.85 10932905.72 13116820.95 12668967.79 2476224.455 3115702.943 7547666.982 10903591.24 11364598.24 13519476.49 14241915.08 15434202.31 14929610.29 18401582.2 14364294.67 12556003.05 17154630.57 15001177.03 14132436.42 16880809.83 13622172.1 15523775.79 17722452.33 18708120.24 15734421.89 15947109.52 16732006.82 17194986.39 15429643.54 20471357.73 18704736.84 20612232.44 23231890.38 20577139.83 19656122.41 18539684 19922448.13 15308948.71 19057769.57 19138676.25 21123296.72 20182650.43 24089128.62 20798469.3 19826110.62 19014976.6 22332739.59 21267989.71 15335944.56 12886091.37 14016163.92 13493396.6 5514894.801 5896775.64 8122359.891 8402890.173 14553664.29 13029842.87 12379127.9 14065157.93 12798085.77 17312633.23 18444343.35 14506653.05 18504946.48 16299277.42 20539064.89 26311944.39 15719677.43 19565077.83 17494161.97 18196397.3 17474858.16 15988209.87 14910328.15 14910482.98 12973172.66 14954179.19 16497647.09 17073933.14 16062918.73 19067351.62 18032947.82 17105344.67 18508735.81 20621189.96 18231861.05 19879194.25 22751127.22 19700782.54 19765071.66 18937906.37 18610487.06 15045627.82 22139935.49 351.2498_286.5 - - - - - 351.2498 286.5 4 351.8586_165.8 12644962.38 3473065.583 2794917.972 2482566.623 2854761.311 3334704.501 3391737.157 4591691.202 3503906.009 1698048.362 2208172.242 2493485.72 2432658.444 1969786.793 3569401.319 1776290.081 2589198.561 2051324.362 2435653.331 2337484.615 2324445.178 2214473.182 3005583.142 1686271.721 1899318.518 1970246.454 2259715.594 1893000.008 2199092.927 2241701.493 3081440.4 3122553.79 2091017.39 2554771.524 2055087.242 2317083.219 1987678.468 3196482.848 3442691.053 2724225.251 1812346.623 2561366.625 1885375.061 3280858.872 2896281.651 3151489.821 1833676.978 2332447.604 2194585.292 1628372.733 1321095.246 1241561.41 3895510.085 3921338.698 2300766.764 3054282.151 2505768.694 3778057.683 3409913.015 3343273.763 2912401.89 3758183.08 1910488.575 2589729.394 5955597.106 6183682.091 3416063.854 151667.473 4155616.785 39857.93514 2892310.331 2149585.779 3534615.124 4889309.896 2511138.653 3521134.478 3888536.102 2767098.236 2761128.126 1327628.877 2621554.28 2006090.627 2372973.61 2447350.417 4176771.79 1805794.304 3035922.213 1583915.302 2996872.98 2664738.554 3057875.809 4116900.03 2610606.664 1423751.984 1858094.748 1741589.867 2313010.479 1645777.68 1423589.834 1495932.331 3927761.529 4127607.792 3043012.995 4021956.33 3956500.695 4882426.694 2066697.225 183694.0528 0 2593064.822 2763344.251 3572192.065 0 3262738.022 3705226.397 3671372.724 4113329.906 3804898.217 3906102.541 4118881.515 5421660.965 0 4211322.951 4324147.486 3864209.121 3917200.112 4822721.629 4042915.957 3516265.399 3609772.13 3978812.34 4352248.193 2136096.691 2388961.317 0 4622981.091 4609629.243 4810966.952 4102677.477 4489110.194 4491136.939 4490623.88 2609397.339 2284707.551 2510708.012 1244659.261 1632026.094 1652281.799 3604813.611 3768833.21 2845617.322 4354195.142 4056123.683 4496655.064 4193746.734 4535693.057 2986466.482 2406193.183 4218312.173 4417027.243 4526238.744 4325175.057 1084872.011 1085383.213 1144744.552 1747660.007 4565396.426 4349939.061 4623114.903 4791000.904 5237554.701 0 2489151.67 1532443.167 5137723.109 5140355.587 0 3200623.085 4057492.201 3145161.51 4799362.307 3207019.588 1857327.909 1776351.29 3570410.943 5122693.036 3462489.199 2516370.453 2480349.457 2597160.774 3343268.962 351.8586_165.8 - - - - - 351.8586 165.8 4 351.9469_26.5 803311.1012 1588670.346 739981.921 851661.9122 1478035.83 2580459.811 1402749.027 1467369.078 1649149.154 2110922.994 1743541.373 2330285.002 2749267.281 1763451.868 1633326.015 2044009.351 3511133.503 1653302.014 1731445.159 1636611.195 2055100.746 3435948.988 2355001.779 1651562.137 4339864.644 3738464.032 2171834.513 1602433.834 1313351.856 2991250.598 3842237.133 1929652.104 2788340.629 1685670.445 7210200.206 3060035.127 1492053.911 691353.1234 1325328.356 7976710.08 3478502.413 3768857.999 1916691.115 959565.2852 2540068.003 1703405.125 2571956.935 1617906.545 1575065.615 1270527.721 1272388.05 626927.5553 1328240.878 0 2806697.905 1534130.4 3110021.583 2945729.91 4078724.328 1375664.069 2290968.762 2940513.389 1696929.678 2100164.426 3767560.503 2403887.431 1356037.762 3048213.224 2334178.952 3051271.036 0 2512088.2 1754721.974 2227621.749 2566870.595 1347688.09 2664359.272 4068394.215 574044.3151 3992169.958 1931021.194 2742180.504 3617522.487 0 2420689.87 3400723.771 1404819.687 0 0 3811208.184 4051356.509 1560887.417 4725542.731 2730398.64 3126696.145 2031403.625 1178780.125 1014750.109 0 3515667.738 598459.0036 2380912.984 2634680.582 3387944.353 1963354.221 2730124.347 0 0 3930320.845 2368662.522 4072944.595 1814083.494 3668179.171 1915383.23 5098464.067 3444258.05 3310364.339 1591364.458 2174972.161 1552132.219 3234408.599 3162579.553 1418087.976 2552722.696 4853994.872 2093049.13 0 3299071.536 999164.8308 2546783.725 1527094.082 2325564.789 1596953.129 3246703.72 5137853.809 2216460.433 3233510.63 0 1695517.566 0 3143549.009 2048729.706 0 1378911.288 1052868.273 1101489.079 2995419.265 1239123.938 0 2140548.26 1470907.887 0 1636539.2 4095379.46 2717089.258 2121829.657 2707903.457 1440550.664 2345585.83 2677325.838 3199733.505 3431431.212 1956423.096 1405106.027 1632994.272 5891849.528 1442071.08 3038346.639 1505412.572 3084705.984 2217785.766 779220.3134 2675168.043 1693062.628 1697033.831 1839536.288 1511845.594 2835081.824 4977107.043 1419979.452 3990335.843 3291272.972 2541604.276 1079928.261 2104826.894 3058803.732 2440592.985 1122162.503 1141886.684 1206333.061 5934793.744 351.9469_26.5 - - - - - 351.9469 26.5 4 351.9955_32.9 5430811.054 10527923.99 14550691.54 11520537.74 0 0 0 0 979398.1864 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14004921.91 13602101.79 10570457.73 11490348 15669037.27 14850672.24 1022925.03 573045.0922 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14623283.05 11812192.2 9204204.192 10196169.17 8975010.149 13262229.82 1725724.13 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 15286268.77 12299309.77 10232428.33 13392079.89 13237392.6 12126440.63 1855709.941 1146001.535 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1127955.505 0 0 0 1076251.032 0 0 0 0 0 0 0 0 15284799.16 11999631.54 12179846.34 8387910.34 351.9955_32.9 - - - - - 351.9955 32.9 4 352.0133_33.2 0 14715045.77 12848769.87 12905559.32 0 0 0 0 0 0 0 614890.8364 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 596358.2492 0 0 0 0 0 0 0 0 0 0 0 0 0 13703665.72 11887550.08 10017879.95 9200135.297 9322535.795 10132020.98 0 0 0 0 1301103.236 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 8970877.964 7709177.696 6381851.598 5187029.977 10644306.38 10367816.17 0 0 0 0 0 0 0 0 0 0 4450927.167 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 10083252.27 10465839.77 4814611.546 6907087.164 8668974.49 8033656.317 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 10993581.6 9394024.535 3849965.888 0 352.0133_33.2 C14346 Bisphenol A bis(chloroformate);22-Bisp-(chloroformyloxy)phenylpropane M_[-0] Unique NA 352.0133 33.2 2 352.0225_41.7 0 13402702.65 11306466.19 11630375.86 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 10335336.06 11823343.09 20657340.37 17105575.56 12106525.26 12478521.73 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 7036708.671 9972347.454 15819234.68 15611554.14 12046074.97 11859144.42 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 7880888.72 9955976.466 14574583.14 16464719.71 11623729.64 11849719.32 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 9253224.374 11669911.03 16860977.15 0 352.0225_41.7 C04336;C20567 N-Glycolyl-D-mannosamine 6-phosphate;78-Dihydroneopterin 23-cyclic phosphate M+Cl;M+Cl Multiple NA;NA 352.0225 41.7 2;2 352.0779_63.1 0 2206432.716 3479568.361 3329603.676 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1451733.861 0 0 0 0 0 0 2368050.697 0 0 0 0 0 0 0 0 0 2751669.309 0 0 0 0 0 0 0 0 3520137.159 3711473.328 2717457.966 1662266.164 2567702.552 2328473.463 0 0 0 0 0 0 0 0 0 0 1338049.216 0 1228951.537 0 0 0 0 0 0 0 0 0 0 0 0 0 1250320.931 8172230.802 0 0 0 4922840.217 0 0 0 0 0 0 0 0 0 0 2063357.03 2557772.246 1471248.581 888223.8863 2079576.736 2203120.743 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3791167.495 0 0 0 0 0 0 5851636.7 0 0 5101923.096 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2033525.829 1853172.503 1023490.633 1372807.131 2500575.337 2346055.693 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 7105645.118 0 0 0 0 0 0 2983665.098 2756573.196 1391854.813 0 352.0779_63.1 C18592 Pentoxazone M-H Unique NA 352.0779 63.1 3 352.084_38.5 2928250.086 7375278.404 4064163.171 3897547.334 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3875612.086 3965989.37 7820521.855 5544806.885 4767759.972 4857941.054 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3621127.98 4319115.616 4832377.15 6014462.24 4760935.68 4218172.602 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 3741439.448 4008577.1 6158909.329 6405923.268 4522546.827 4474249.02 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 3565472.257 3936138.926 7123694.126 3067592.624 352.084_38.5 C09634 Rugosinone;13-Dioxolo45-gisoquinolin-5-yl(2-hydroxy-34-dimethoxyphenyl)methanone M-H Unique NA 352.084 38.5 3 352.1653_133.7 95088.01668 318815.0919 196040.4485 178055.2853 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156298.8362 227973.7135 376684.9774 187846.3008 244820.9505 253416.2268 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 425743.801 0 0 0 0 0 0 0 0 213940.7612 237826.4567 181124.6113 244083.3444 252612.0199 184624.7002 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207638.3652 168212.9069 244092.0524 304693.3863 234526.6101 218505.8736 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231165.5538 193437.7467 314007.4324 199375.5631 352.1653_133.7 C15055 22-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-2H-1-benzopyran-7-ol acetate M_[-0] Unique NA 352.1653 133.7 2 352.222_252.3 33449488.53 16584713.16 15086289.21 14631014.32 4123366.108 4439347.732 3865161.558 4030748.138 4406989.217 4057772.326 4363937.527 4008500.048 4944940.8 4263384.248 3913071.667 3361682.554 3690950.329 3962378.724 3462764.036 4699904.549 4044807.952 4268104.799 4214508.061 5141968.107 5194376.575 5259574.017 5386368.061 4402035.216 3454400.61 4865027.481 3983513.359 4302527.585 3966000.832 4276583.574 5844659.292 6310990.171 4699150.652 4300098 4327565.819 3829032.058 3921256.94 4339032.157 4476340.973 4532960.305 6065691.446 6284606.283 17914463.64 17466072.4 13583245.54 11620885.62 19011215.47 19149727.95 2284808.55 2497729.945 3553964.781 2538332.349 3747083.113 2179878.731 3854396.795 2476996.739 2214356.774 3514576.989 5011180.365 9736496.9 6162406.817 8356233.495 9054139.779 13058628.83 3887644.327 3891903.526 5406321.645 2977098.363 7324597.004 6557173.751 4388226.072 4531651.695 3099112.886 7648892.236 2721295.84 5725927.158 3490435.237 4265928.775 4265405.623 4263007.77 2872075.275 3397485.357 4298553.315 5741271.553 4097977.303 3744125.647 3691226.191 5175439.669 6573924.808 6246096.812 22893078.24 24596348.92 16626140.5 16425270.36 20601770.47 21022827.65 2599658.894 2702286.959 2062952.866 4386158.401 3406515.955 3756336.665 4052758.762 4452525.652 3385662.023 4922235.315 3494937.241 2991279.784 3720475.459 2837057.962 3334900.388 4397335.004 3566382.28 3741281.523 4270657.006 4060526.525 5947036.35 5962885.577 4743623.787 5565777.89 4830153.885 6240716.33 5215076.762 5447425.395 6067698.018 4078799.465 3503232.827 6213192.594 5234373.722 4824059.343 5888981.353 4925678.347 6509745.899 5339766.128 5175168.199 5514586.304 6080785.897 5977715.486 23093966.19 23022037.35 18628327.09 13524837.81 17482270.04 16725548.89 3115879.153 3441219.407 2291023.252 2490597.331 5821242.307 3366226.016 3548921.749 2393512.827 4641996.713 7121871.821 5593023.268 3982123.308 2909814.543 2845210.313 5272096.926 11867985.48 4152269.737 7924857.878 3402658.806 6128625.49 6173816.726 3113653.338 3320970.117 3031915.479 3984755.961 3845072.46 4662331.489 2937661.658 2962276.642 7292765.915 3209016.867 3551428.107 3806095.255 4929904.597 3855268.98 5933591.281 5298385.061 5539762.65 5975974.735 16250646.54 21947104.42 17789789.28 22488033.92 352.222_252.3 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_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] 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 352.222 252.3 2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2 352.2227_184.1 134375.6617 399525.9267 553434.206 335967.9928 151466.2735 158294.4423 1364497.583 191565.2879 116844.8782 113234.4017 120770.049 63129.57215 500562.8685 150346.6554 146811.2652 53099.06195 60268.95621 427812.3859 230410.5302 71553.23847 139631.0257 95499.05007 119774.9071 144757.5752 129693.6223 141392.0465 96904.99676 116869.9069 130002.6436 635759.0087 88607.47519 244912.5049 197405.3228 124951.8477 207019.0214 135494.9461 324679.7059 233930.9033 53707.09301 404064.4681 279924.3483 188601.8874 66792.10831 70648.19992 237593.4394 225292.6574 374529.91 450705.6564 123311.7991 164017.2908 230696.2085 376898.7789 136105.4164 153020.1219 502541.8902 501770.0263 132864.2142 128288.3688 119247.3542 677940.5998 140280.5817 75541.11252 239953.3554 322073.4676 229210.9512 311517.6994 319862.0265 466836.7219 430280.5977 118443.9057 110573.6081 111582.2257 128455.9496 125806.7622 102049.4318 97384.31426 107652.167 146945.9676 117491.4094 169256.673 132187.104 185330.6028 102580.8877 128912.229 154781.0263 138818.8171 161964.2945 228819.4071 102298.7149 149598.2874 135348.9532 1465771.984 127973.3063 117744.3469 326299.7947 307837.1848 175412.7905 331050.4612 393991.5762 527070.2314 274467.9276 300639.9202 80539.73104 126040.1872 89349.61262 75179.88363 70337.61724 612298.8252 70842.29668 108559.6852 46759.98051 85312.55658 96961.16513 173688.7563 90880.3471 1190911.524 142365.2389 194176.4647 86993.93597 76112.21249 227980.1211 231160.3605 142487.4244 84663.30356 102354.4049 268222.4247 178921.8647 809282.4194 166415.6806 118104.1979 126673.503 89485.45867 90541.11144 139981.1029 112964.4363 551397.2982 111378.3009 321874.7818 163608.0692 86063.88386 199736.2866 205590.5681 317782.7044 473505.1497 385072.4106 499920.1244 344876.2262 274971.6181 130722.1647 143558.4705 230022.6489 581905.5235 214001.7935 88444.43309 261846.2458 135729.5854 217704.035 86887.41565 235751.8599 597723.1563 39175.67124 0 80157.4213 205112.9978 133042.1426 293549.3982 165804.7677 88991.90757 84013.39359 129854.5272 27531.54591 112287.6039 141634.8642 281157.6418 188867.0209 168612.6549 0 406626.9683 48143.52229 127536.7392 46865.27887 198500.8199 524823.2058 201144.4647 252599.6207 150832.8735 61265.60974 290163.816 707560.5534 332862.8841 1026097.414 352.2227_184.1 - - - - - 352.2227 184.1 4 352.2321_233.9 0 0 0 0 0 0 59546.89592 0 0 0 0 0 0 0 0 134805.8828 87964.97372 0 134240.6839 0 78724.27792 0 106702.8473 0 0 0 0 0 166751.4546 0 163269.0541 0 241176.5181 0 0 32581.39967 0 0 0 199587.8778 163881.1829 226404.0147 0 0 0 0 0 0 0 0 0 0 0 0 0 156661.9854 134748.0008 0 0 0 177827.0039 0 0 137073.6748 0 112301.1895 0 158026.5127 0 0 0 129767.2979 0 0 0 0 0 0 105883.5169 0 142116.1318 0 0 0 92583.03703 124803.6169 0 0 0 0 122057.1444 115706.7679 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190229.4713 0 55564.33003 118011.1882 0 0 0 0 0 131620.3466 0 0 96824.33537 0 0 156899.6163 91663.11157 0 0 0 0 0 258204.6858 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 77830.38075 0 0 0 238405.4456 0 0 0 0 0 0 0 0 0 0 0 0 0 112183.5787 0 0 0 0 280768.6732 114701.0434 0 0 0 0 151264.4232 0 0 0 0 0 0 352.2321_233.9 C07811 Hexocyclium M+Cl Unique NA 352.2321 233.9 4 352.2532_286.9 4884499.068 2545317.566 2018857.198 2186316.652 802549.1816 1566448.345 1443803.54 1762523.67 2431639.945 2605425.839 3059141.768 2901043.572 2902920.99 2546415.195 2345671.778 2468764.347 2463886.555 2669131.673 2554726.689 2884303.578 2424743.67 2624644.997 2564417.438 2954428.799 4297269.418 4321803.495 2814802.644 2623288.028 2221374.957 2605787.241 2303974.257 2686638.032 2444207.224 2647441.202 3261596.718 2573490.232 2544968.067 3067456.301 2305150.397 2508112.88 3169108.366 4021094.979 3280069.771 2961934.672 4581513.235 4471903.987 5928703.346 3577751.828 1117577.791 1302314.713 2077261.589 2138618.966 706567.2775 918531.4468 2932628.139 2287730.42 2283975.642 2261596.29 2938514.101 2532710.083 2411389.212 2548678.972 3349722.011 2655014.234 2702614.304 2556746.208 3518223.097 4784721.945 2471443.632 2507425.237 2782888.178 2362629.114 3282937.77 3264999.769 2831174.822 2777481.733 2347037.648 3713647.296 2623766.857 3337034.444 2523653.187 2581378.617 2760564.977 2690404.978 2369283.004 2375408.883 2559357.228 2543627.299 2615392.386 2475529.253 2372878.261 2963051.437 3861697.304 3706991.492 4850285.222 6140885.598 1794863.685 1474788.176 2636892.898 2241460.896 137209.9912 225429.2691 845245.9133 1114636.64 1362285.487 2355233.68 2251945.888 2535118.934 2763147.496 2983006.306 2563814.136 2208763.105 3076843.071 2594314.752 2479082.253 2549232.641 2258840.178 2991026.688 2927023.292 3140334.405 3011509.206 3114211.145 2734721.518 3220965.312 2458804.56 3558785.984 3239624.528 3464187.61 4020010.249 2719625.276 3455434.24 2898047.237 2958670.124 2576071.895 3318947.327 3255040.977 3495812.975 2802541.907 3792021.042 3372402.227 3905110.479 3742995.822 4566261.56 4331363.752 2684232.111 1753278.254 2780477.808 2635677.352 806266.3719 848252.9782 1188926.322 1183716.608 1993605.875 1752057.098 1783829.918 2207127.12 2066551.927 3008186.083 3189765.62 2649254.459 2570539.526 2499629.757 3056144.586 5088615.819 2798125.292 3385300.293 2516037.707 3358115.889 3618559.558 2493408.903 2541691.181 2568203.097 2070270.525 2772989.42 2565108.421 3017964.086 2524887.701 2653342.336 3091119.278 2559777.948 2829056.297 3482049.927 3227722.541 3595168.132 4191908.496 4041249.026 4032333.402 3618261.597 3663722.658 2635800.299 0 352.2532_286.9 C07055 Isopropamide M-H Unique InChIKey=JTPUMZTWMWIVPA-UHFFFAOYSA-O 352.2532 286.9 3 352.2554_244.9 931117.5022 1752473.56 1426460.858 1425453.051 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 1470179.547 1488158.392 1331637.09 1651295.519 2446358.916 2403268.152 0 0 0 0 0 0 0 0 0 0 0 582357.1587 544381.3374 548353.832 474936.3197 498641.2014 482875.8397 325280.8201 351680.779 282178.3361 607871.7151 493303.3938 359012.0609 386828.5077 410151.3362 377598.2883 573868.5836 441623.0717 465512.3391 437508.7721 365928.8658 574907.3153 469995.0193 367706.312 681547.4453 339528.5162 517594.6374 1375974.574 493627.2406 263358.5016 486086.5716 518363.0411 2565510.705 2331063.209 1673967.138 1392901.378 1946707.248 1858811.75 661026.8851 990831.4812 263466.1133 418811.3636 457054.9886 606829.991 282955.1311 350432.6297 507035.1352 463397.7982 540835.7068 681519.6262 328001.9813 492301.1437 301811.1859 476493.7162 534501.9148 559567.5968 658669.4881 393515.9073 473200.2276 1419149.4 550781.7234 348579.0018 1654761.47 468696.3056 470746.0652 409108.6476 390461.7307 264447.2927 1942627.151 1465029.68 1441237.901 510817.306 479400.8373 259815.5642 547537.4845 505946.9591 294673.7909 586206.8422 469195.3926 446157.9668 1707343.181 1772289.695 1423549.273 1757602.809 1957873.604 1889032.679 417230.0479 476064.7756 524922.2809 889340.807 1085991.723 864967.37 282268.211 284790.8329 532358.9367 361303.6697 1171925.498 441373.6618 1064928.332 333098.3102 654645.2693 1454455.202 344259.8791 424640.6922 1049578.911 374794.0913 324832.4142 420843.6713 366741.3909 417752.912 416864.8991 353201.251 437968.7889 452139.79 314808.4369 342055.8158 282791.0751 0 564163.4322 1483600.927 328329.1504 289656.4657 441467.5008 365803.0012 593259.2741 2168983.952 2152588.803 1977014.119 0 352.2554_244.9 C07055 Isopropamide M-H Unique InChIKey=JTPUMZTWMWIVPA-UHFFFAOYSA-O 352.2554 244.9 3 352.284_184.1 400021.9709 526053.2977 629102.3112 661345.4929 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 492357.7376 526460.9561 515180.8809 284274.9118 658675.9691 675984.7158 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 593005.0736 559879.5254 282425.2486 326841.0289 654596.5094 635699.3819 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 517330.0977 427568.6127 294752.0846 416826.5518 548453.7707 517551.033 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 447538.4855 537996.1669 441731.5862 612764.0314 352.284_184.1 - - - - - 352.284 184.1 4 352.7598_26.8 4972515.001 8553158.28 7977744.802 8036130.863 3825274.195 3438058.57 2498826.845 4211676.672 2131823.705 4649981.3 4389725.874 3394522.371 3458692.024 2618257.584 3689136.972 2544148.597 2960321.608 2545066.014 3589278.575 1631108.779 3740428.03 4221644.018 541982.9845 4182818.108 3703082.645 3114843.226 2128077.002 3266001.499 4251106.671 4642668.42 3235306.545 4154637.556 3200658.812 3518621.38 3885874.04 2319054.859 2097597.071 2798437.829 3249776.938 4885744.518 4572118.088 4685824.891 4037377.026 3654316.883 3290968.109 3899036.654 7495019.239 7480023.866 9863622.549 10055947.96 7843117.571 9201625.843 3573232.862 568584.4813 3371132.606 3866751.512 4823905.541 4609698.057 4666743.355 1067070.021 4379074.021 4050196.344 4694247.586 4347929.282 4213216.251 4287811.113 4299780.634 3769123.048 3671462.259 4225110.776 3988091.445 4817319.848 2445670.912 2452907.966 3883558.234 3314112.846 3553411.778 1569903.999 2600276.79 2961749.332 3664751.142 4249704.411 1742184.38 2557724.995 3785721.594 3608329.082 2382573.617 2670120.113 3980893.828 3614393.04 3696675.898 2863442.677 3585259.599 2709313.925 7287242.466 6957930.657 7900236.248 7070174.097 8394454.826 8856901.323 3021961.436 2222030.055 1996090.569 3352982.841 3475307.311 4017561.655 2009948.199 4734176.588 4362069.645 2283706.401 4004322.434 2520077.931 4606292.125 3120856.316 2716407.949 4271367.685 4523968.08 4410730.325 4637497.235 4232687.937 2808715.034 1897228.138 0 3531137.322 5154277.972 3389670.617 3838098.717 4096760.996 4650989.509 1722550.232 5143492.16 3980368.196 3750223.529 2638197.22 4813003.83 4472062.175 4109618.848 3933089.718 3679546.223 5243933.167 2075385.99 2480334.562 8216799.286 8036812.966 7168555.707 7591406.154 8003130.678 8800022.083 2876312.176 2673885.778 4144445.672 3643828.398 4530126.393 2875365.319 2829093.7 4018111.237 4277397.219 1677759.483 2133210.293 3592518.042 4761445.961 5788020.348 3357929.074 3987350.737 4010931.707 2552165.858 3279161.12 3214381.188 2967542.126 4350586.213 1836676.94 2259842.898 1143142.459 3837578.553 5494691.065 4077849.082 3782411.252 2468980.214 5961171.442 1392254.229 3619275.862 2156830.629 3420481.107 4716093.559 4681334.985 2795215.397 2643049.06 7974862.326 7419270.806 7234904.628 4786870.811 352.7598_26.8 - - - - - 352.7598 26.8 4 352.7679_31.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3383042.905 0 0 0 0 0 0 0 0 0 0 0 1869903.299 0 0 3080230.968 0 0 0 0 1762013.196 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 2490923.062 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2341077.225 0 1662758.012 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361367.0801 0 0 0 0 320735.6414 0 377853.715 0 0 0 0 2972729.081 0 0 0 308742.4155 0 0 0 0 0 0 410719.7821 4471843.088 0 0 233891.3868 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376630.7115 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.7679_31.9 - - - - - 352.7679 31.9 4 352.7719_35.6 23551983.64 0 0 0 20007992.64 20747805.21 5994906.977 11447072.43 27368255.52 9994258.847 13978536.57 5644106.306 19386093.33 10208410.48 12424833.29 15892233.74 13212604.43 6523439.755 21666821.87 2139193.955 19736289.12 20619788.83 6186479.031 10092881.57 25663001.75 24530114.64 13903923.24 18128070.56 6778022.522 6160995.508 8710602.483 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4004892.329 5307712.37 7305202.49 6875054.423 6506594.336 3535227.301 5930055.459 10215291.79 7031626.816 8070763.708 5338051.503 5031814.301 6884623.622 6897110.713 7578016.781 6332031.83 8666983.337 3876768.771 3661333.415 7025000.343 9579513.479 6996600.181 4367569.277 7333122.379 11361230.51 6131023.033 6640355.511 10730245.99 13971941.52 8242767.408 9038046.433 10986195.61 8980874.11 7325352.589 12211968.87 7052822.389 8506198.749 11122633.79 11185644.88 126217.8079 365767.6235 227863.0403 449210.5509 381808.3779 1173250.878 3299618.86 3360276.956 11217583.87 5019591.694 9431063.325 8162140.187 8677222.871 8328098.845 8897717.433 6669376.794 7603105.387 5336467.319 15758267.92 7160011.654 5667776.846 6381007.521 6882166.429 7302804.853 9002273.277 9065511.205 3228747.825 3007403.499 8637269.208 7232651.352 3819814.893 9239582.556 8710665.034 8677068.49 12480136.8 5863691.69 12523388.16 8130763.366 8763899.108 7249114.685 8915710.475 7547486.135 5861114.879 7357890.15 8075655.247 8709786.072 9251100.345 9096729.954 507224.3782 605889.9366 150355.488 1639849.108 1927408.161 1875261.385 3676532.097 3804426.12 9384144.081 4361445.143 4888797.818 4919602.653 8161587.03 12074312.01 7832659.795 9338475.815 2895536.665 9792519.868 11903880.49 11067923.9 12357778.73 10798276.35 8395211.039 8999462.414 6472330.024 3488611.796 3575668.125 9838299.648 1394450.076 8654770.988 4687636.379 9225453.579 10056386.24 9202784.701 9173654.026 7954459.702 6705841.942 5313707.161 11642638.02 8308208.018 7301792.249 5622516.811 8175798.661 8451428.819 8369722.887 1983036.671 1995959.401 1347075.665 1661181.683 352.9094_28.3 C19018 Trichloronat M+Na-2H Unique NA 352.9094 28.3 4 352.9408_26.7 4719360.348 7793974.472 3057211.808 2924788.278 4892980.547 4773803.641 2448990.733 8811554.95 3799323.581 4760167.724 11194121.97 7705395.471 3591351.368 5362165.61 9785124.932 12435015.72 16752163.74 11442551.93 10574767.92 8600793.62 13069191.86 5415513.636 6564942.248 5406266.413 5555485.658 5582136.332 3707729.394 10325525.51 6747527.464 2800850.166 2939718.684 3638657.427 9387362.235 7503852.991 4438357.648 3563609.393 7732291.436 5976554.347 2702050.406 3313597.552 3810131.331 5353200.898 11126447.31 6556790.292 5472525.772 5153401.692 2938291.176 2956982.099 8464355.13 14285143.06 6099569.433 6025439.196 4508693.802 4602880.352 6532873.105 16447938.14 10386373.5 5792353.489 3680470.706 9137040.337 8423605.933 4381576.707 8766342.179 5116795.289 5199767.051 4481615.227 5587784.202 10234859.49 5334564.57 4356127.451 3046015.183 3723578.504 3739213.033 3734942.897 3046277.631 8625422.582 7054692.62 4369268.728 4760076.3 2721884.129 3349192.803 3628425.391 6722514.531 4203629.521 7932998.29 4315872.879 4503774.185 2851820.75 4044913.01 5861825.534 6477143.311 14808888.04 5831562.355 6980589.956 5723990.463 5549875.83 12940812 8917583.359 4592621.5 4261801.837 4021759.51 3976031.789 7417484.696 5522340.93 6464951.366 3650023.694 3826054.453 3596560.64 4251195.224 5450284.728 11727465.66 11505448.4 4087536.788 11642112.88 4537970.921 7869052.184 8976606.535 5607971.014 4238417.329 5880620.184 3348593.526 3830675.164 6274902.701 6930633.872 19708654.09 12232001.66 3441599.964 6454755.377 7382150.558 15771115.68 5465854.191 7529434.561 6484415.721 3220072.478 4806241.6 5291492.591 6500366.618 4507139.33 5240556.712 3596839.629 5143465.929 4726635.309 4190021.255 4232818.194 8423001.131 8445401.511 3924664.355 3744097.056 3082853.961 3661744.69 7295714.508 2498062.602 3448859.955 2867290.298 5561272.106 4534884.331 2687464.225 8643925.127 15827251.07 6127854.758 4456645.851 7107301.752 6003990.367 7782246.155 5975717.276 6820726.304 11346723.28 3290892.064 3256215.259 5815360.501 17286363.28 5885851.902 6533649.131 13121053.79 9036210.536 4161747.645 10332471.25 7537962.292 3118966.743 10938774.77 5253556.973 6316104.343 5862436.636 6078948.457 3474192.23 5163664.12 5181191.646 3620618.713 3593937.645 8493044.844 7199275.124 352.9408_26.7 - - - - - 352.9408 26.7 4 352.9868_20.4 1484229.498 1085761.533 0 0 71405.19636 0 95378.17126 0 0 133586.5455 0 0 81872.47902 105266.2331 91837.90496 172781.1606 0 0 92609.93006 0 0 106878.1536 100106.8755 97737.67548 0 0 0 0 110770.1943 771503.6888 105795.6621 386538.2847 0 0 107934.7897 0 0 244554.5479 90826.21274 191557.5098 100968.1824 0 0 110726.7654 0 114777.1702 0 0 966398.8178 1877364.41 1515924.899 0 107500.7177 386863.7053 1262164.867 0 140491.0069 241933.116 136843.8572 0 113553.8053 122626.5038 135494.4029 294832.8884 128872.3707 152984.0824 177012.5994 148787.6686 163920.3877 156672.8294 180880.2598 186104.5311 142864.7405 148576.5508 141483.529 186883.2517 180029.9739 231205.4685 171746.0598 386785.4307 151135.0124 168936.8958 393260.3067 195406.2388 164547.7028 256587.0181 171298.1054 169576.2875 141368.1299 152742.102 150556.8985 138812.3519 165162.7176 141158.3539 1652549.881 0 1103286.188 1053388.424 1365065.595 0 124240.656 97795.72558 74696.91125 146088.7753 553342.5165 141937.1926 144814.7835 158569.8403 159295.9251 1051077.723 662603.3899 108381.1182 122875.2025 124501.0198 136654.419 129534.2152 155741.8631 220746.0795 153298.2837 98017.90838 155528.3087 130345.2903 488020.3414 119364.7143 94952.64857 88702.8405 107464.3445 167027.4551 136533.6206 0 154950.6335 1452478.349 947624.2334 160458.6098 162440.9981 201317.3799 152691.2716 171332.6244 153454.4588 190508.9416 148298.9549 135022.1304 0 1007000.754 1285027.153 1383353.451 1505015.89 0 123468.9436 104262.9793 143330.5919 107186.8476 119931.7317 133299.8521 169337.1517 143417.2515 166558.1117 141607.2943 248299.0059 136737.3462 186875.6128 118388.0844 222252.0842 112010.4981 150763.5249 686956.0124 141639.3464 107396.5715 112558.1546 141841.9477 139272.2359 130998.4287 158320.7094 1211400.002 142951.7039 0 173929.3145 116127.4186 193375.6699 148682.9051 136407.7234 158096.74 148087.764 404491.5025 154991.6386 151901.9697 133939.3123 2402394.549 0 0 539277.1206 352.9868_20.4 C18969 Chlorphoxim M+Na-2H Unique NA 352.9868 20.4 4 352.9947_30.4 12477365.03 15265786.37 19955395.23 17739369.84 1410325.254 3750859.481 1210722.604 1341494.086 1237284.977 0 0 0 1971667.456 0 0 1389894.439 0 0 0 0 0 0 2476985.503 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15896539.62 14365164.12 15431058.65 16293308.06 15690183.91 14199318.36 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 11145601.47 12884273.42 11568009.88 13772891.02 14633985.06 16266113.84 0 0 0 0 0 0 0 0 0 0 0 0 5284603.148 0 0 0 0 0 0 0 0 0 0 0 959620.1324 0 0 0 0 2573310.164 0 0 0 0 0 0 0 0 0 0 0 0 14925866.3 11830429.02 14147304.95 14915987.45 13590423.75 14325557.71 0 0 0 0 0 0 0 0 1896883.207 0 0 0 0 0 1603433.287 0 0 0 0 0 0 0 3713695.937 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13587556.26 13217727.52 14366332.8 13445299.68 352.9947_30.4 - - - - - 352.9947 30.4 4 353.0086_33.1 4684076.064 54518590.89 50009536.53 43242247.06 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 31902006.25 23887865.49 24629120.04 35301679.45 33725174.38 29969040.1 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 48957752.41 33284327.13 31283692.95 32138436.69 21509540.92 27825106.2 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 48357555.55 33586704.56 23220964.45 30361989.35 27138806.18 26520633.46 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 44813756.15 33583969.22 27841331.52 0 353.0086_33.1 C04109;C10107;C10122 Gossypetin;334578-Hexahydroxyflavone;Myricetin;357345-Hexahydroxyflavone;Quercetagetin;6-Hydroxyquercetin M+Cl;M+Cl;M+Cl Multiple NA;InChIKey=IKMDFBPHZNJCSN-UHFFFAOYSA-N;NA 353.0086 33.1 4;4;4 353.012_193.3 0 0 0 0 1323766.012 1586580.101 1667609.528 1600005.79 1404583.639 1091981.949 1201931.592 0 1902418.681 1354188.372 1373826.559 987607.8274 0 1094697.218 1106739.586 1269237.8 0 1976492.102 399270.3316 1349665.55 518725.7795 267937.0395 1704505.038 2236346.027 1404222.444 4791499.595 2570151.715 1627334.035 622239.4621 0 1839430.113 3534359.978 0 1583452.892 1734146.383 946875.9553 1488563.774 935984.622 621161.5492 2115306.489 762874.3236 785606.9404 0 0 0 0 0 0 1885243.147 2128853.89 3625540.526 2894083.66 1882990.968 2014674.658 1914789.466 1766764.048 1788435.769 1456359.85 2574209.426 1263932.948 733819.2236 1511948.246 1461654.249 1174343.428 1874601.656 1277025.174 2226906.352 1938356.729 377427.1763 235983.4653 727042.7979 2929613.92 0 1465288.303 1446159.792 1751455.935 1788031.326 0 1791295.833 2356132.676 1346555.511 1967907.934 2288458.45 1304180.081 2155153.499 1418550.891 2047182.937 2042647.872 339304.5035 528682.2054 0 0 0 0 0 0 1587617.161 2359646.889 4188134.749 3303643.063 3017845.146 2331031.991 2419678.443 1773027.201 1887323.376 0 1830634.547 1336989.798 2311198.414 1214544.745 2767823.178 1963339.002 1723514.448 1997106.234 1663854.433 0 138746.8545 475609.2347 1535248.179 1987424.429 2266818.461 1046038.045 1625967.587 1999135.988 2584076.424 860072.575 1953154.547 1641788.616 2253576.041 2875010.709 0 1976659.937 1938531.158 2004575.335 2448022.858 2523843.51 0 350361.1078 0 0 0 0 509065.1836 486818.7225 1325542.903 2137350.183 3257874.247 1499320.169 2092516.344 1764822.468 1898856.553 1513806.887 4399169.918 4310324.283 866585.6069 1380635.928 1809872.344 1347845.365 607433.8039 203057.1361 2128223.299 1055953.28 1709739.458 410381.399 374804.0255 1714837.269 672352.1022 1915012.497 1545812.196 2197379.145 2621489.34 1951759.984 2432550.675 1767570.037 1443634.422 1733242.692 1795913.555 1921848.82 2339211.396 1607365.064 1232928.992 453285.4195 542224.4591 0 0 0 2382859.588 353.012_193.3 - - - - - 353.012 193.3 4 353.0137_24.9 0 5244162.411 5257405.697 5466899.625 74329.16862 105313.6267 123495.564 451287.2735 120065.8253 150960.4878 77727.7868 0 634087.9149 113892.0796 91687.60124 80250.16834 0 37149.89363 68368.29576 96879.86253 0 166824.3799 75164.88377 171552.5351 151430.537 102866.9933 87577.5338 104545.5554 134079.3442 136053.1189 83041.28838 75435.13508 390560.8002 0 472384.0565 95470.47118 0 100884.358 110806.8276 114384.8209 86151.0694 146893.8594 171503.5851 163011.9022 133211.428 232521.1648 5523818.808 5638565.718 7393116.293 7663772.072 6216287.418 6728592.012 274263.6265 128872.0311 214034.3012 139362.4441 276886.4379 135586.8446 386285.1507 201632.1501 242931.4382 137003.9954 333059.1482 122533.5702 102308.78 358442.5505 433058.6208 159822.4547 91769.4495 244060.0797 229249.5216 174391.9639 261169.9691 156969.4187 162924.4496 195314.0889 116303.7686 124951.5525 854643.9145 471836.6793 138217.1498 326867.648 146884.5007 166960.2486 212756.6174 286604.1623 243645.842 187816.5951 291354.7815 257316.9342 392781.3966 122085.6107 488956.9767 344036.2384 3824228.876 5058686.706 6449896.651 6495918.322 6879297.303 6717720.356 74219.74203 191946.0361 248257.8166 207427.457 510324.7608 222051.7358 231858.8383 287094.4713 161058.7134 291570.3955 163151.7732 150669.6416 387482.0459 242598.1301 154345.5351 276063.0149 183278.8003 226703.242 149058.2522 322400.6069 249233.4293 605955.3384 250208.098 224619.8581 268547.4459 192927.7847 189086.6931 523838.9084 164655.7838 397816.8384 219572.8205 246442.5256 367177.3128 290226.6271 316902.3425 279838.0273 182087.9581 0 650011.5448 262223.191 210469.9338 268497.4145 4386549.709 5667637.76 6444148.073 6843663.998 6526763.937 6198800.151 237710.7922 350047.4966 246826.3601 0 354673.087 538791.6623 216376.9464 93097.38147 237544.861 284995.4706 247818.875 244684.6175 295012.3936 106965.9587 268859.1659 130326.6244 164721.7201 0 164541.6539 199300.3645 184895.481 0 197270.0621 688396.5317 96863.40692 253897.4908 245586.1775 101476.7062 243867.2524 541478.5199 194377.7365 0 580708.3614 255530.3775 274825.3172 148414.7725 192482.0229 142614.1428 228594.8146 4252658.153 5269520.67 6470367.788 1569192.532 353.0137_24.9 C14346 Bisphenol A bis(chloroformate);22-Bisp-(chloroformyloxy)phenylpropane M_[+1] Unique NA 353.0137 24.9 2 353.0244_41.9 0 3031804.118 1605055.608 1137812.79 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 1387879.044 950047.1149 3393440.18 3342844.225 1491807.196 1006907.379 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 1196355.105 1140960.7 2686099.68 2826226.551 1284178.055 1387032.206 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 0 0 0 946084.8468 1050802.367 2662972.305 2398027.457 1179226.603 1581928.72 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 1048295.502 1172257.21 2429157.247 0 353.0244_41.9 C04527;C05325;C06196;C10118;C12633 Corniculatusin;33457-Pentahydroxy-8-methoxyflavone;Purine mononucleotide;2-Deoxyinosine 5-phosphate;dIMP;Patuletin;Quercetagetin 6-methyl ether;Laricitrin;3-O-Methylmyricetin M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;InChIKey=PHNGFPPXDJJADG-RRKCRQDMSA-N;InChIKey=JMIFIYIEXODVTO-UHFFFAOYSA-N;NA 353.0244 41.9 4;4;4;4;4 353.0717_57.3 0 4419811.858 6700185.406 4907758.45 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 316809.1664 0 0 0 0 0 0 0 0 6705068.161 5817887.673 4878520.734 3601485.924 6721535.119 6516591.628 0 0 0 0 0 0 0 0 0 0 0 0 733825.7784 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3063507.056 0 0 0 1627066.026 0 0 0 0 0 0 0 0 0 0 6694228.193 6904412.326 3632771.155 3989056.2 7024905.803 6825026.739 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1375890.373 0 0 0 0 0 0 2049991.618 0 0 1758000.815 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6430548.022 6666076.522 3982034.017 3147058.603 6281892.723 6150938.976 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 1146792.272 0 0 0 0 0 0 6775741.847 6532824.157 3344522.535 0 353.0717_57.3 C00896;C11022;C11023;C18530 Tos-Lys-CH2Cl;Butamifos;Cremart;O-Ethyl-O-(5-methyl-4-nitrophenyl)(1-methylpropyl)phosphoramidothioate;Quizalofop-ethyl M+Na-2H;M+Na-2H;M+Na-2H;M-H2O-H Multiple NA;NA;NA;NA 353.0717 57.3 4;4;4;4 353.1403_230 1669946.461 1388746.868 595233.7107 165704.0781 0 0 0 0 155100.2772 0 0 0 62340.2159 0 0 0 0 177160.0574 0 0 0 0 0 138277.0122 0 93694.6004 0 0 0 0 0 0 0 0 0 0 127020.3087 0 0 0 0 0 0 0 148532.4537 135030.541 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1259539.105 84344.7498 0 0 1065919.782 435411.5636 0 0 0 769838.936 292345.9743 218862.0117 0 0 0 0 0 0 0 52466.42487 0 0 0 0 0 183717.5418 0 0 0 0 129833.5751 120299.308 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 584577.4816 0 0 0 0 0 0 148286.4865 0 0 0 0 0 169662.0157 115763.987 171985.8808 241517.4015 75374.876 0 0 368554.8506 291628.0492 433466.1353 470076.233 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205972.0262 0 0 0 48422.95092 189857.0871 0 0 0 0 121448.696 0 0 0 0 0 0 0 0 121731.4725 0 0 0 0 0 130287.0914 86918.18405 0 0 648578.3327 333266.6706 300010.7138 1916002.06 353.1403_230 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 353.1403 230 3;3;3;3 353.1455_221.7 0 0 0 0 0 0 0 0 89201.67496 176262.7795 44435.30877 98501.85434 110732.021 143494.2637 49360.9996 34090.22885 123160.4197 31072.83545 197615.3858 39696.55831 29297.52916 137295.1199 150794.1392 217383.3901 127727.2854 190605.3306 29544.06462 111613.1919 107479.1747 225071.1564 111430.2245 178273.9569 119214.5976 88817.33892 135860.2375 0 254981.8264 73781.18462 66324.27085 128667.8422 194404.3606 167075.9353 183289.5631 306982.1998 250207.528 258370.1731 0 0 0 0 0 0 0 0 0 0 0 54790.83819 53776.54943 167172.2885 164677.2962 181745.5719 278689.5637 101513.5061 0 0 384276.3964 223357.2925 0 204599.0804 75587.16312 40545.02595 234496.2154 137955.9775 38028.51099 57717.64562 33550.4384 123439.3613 185478.525 173751.9521 104558.8243 143108.8804 79955.44297 121694.6648 169391.0281 181037.5041 108566.3955 108177.8981 148729.0154 57106.56593 70118.23149 79530.16638 238739.1735 151414.9871 0 0 0 0 0 0 37548.50819 0 0 0 0 72508.84002 86685.3098 61600.78574 87221.43693 85203.52357 139039.6813 85976.00783 101325.1548 92005.99693 0 0 86024.20162 99999.24902 186889.2013 99120.2311 63313.85606 66144.37676 79582.83583 87670.86136 82509.28293 94123.29558 113366.9162 151215.1863 127417.1367 95770.18592 139428.6905 88777.01271 85673.35541 64815.24264 136423.3809 133122.913 143228.1602 156979.0718 76930.563 114989.1332 92931.3639 181830.2364 607367.6048 0 0 0 0 0 0 16221.99881 26682.06016 0 0 29996.05614 175139.6391 126090.2221 36434.89689 56288.74246 136304.0521 106227.6722 99867.83976 179785.226 161851.1814 289815.4832 52452.48831 115979.3372 257257.7074 75239.34921 75086.01957 84196.077 50458.86814 18821.2376 21261.28808 0 136076.0663 35873.97152 61525.38506 126824.3966 158550.9114 107580.187 34731.19697 35690.67898 188930.268 144086.7033 219674.8706 46510.79717 52448.47094 0 0 0 0 353.1455_221.7 - - - - - 353.1455 221.7 4 353.155_183.2 319156.2186 194209.7789 180000.5494 721269.7452 236397.8242 267981.8044 276653.0731 139485.3258 400621.0914 311804.5599 300038.5484 244897.1375 283175.5804 294799.1275 341934.4057 321034.7969 249352.5508 370661.8398 271534.7923 364291.3247 351264.9122 311606.7431 382333.9337 358670.7891 262202.0172 276190.7446 388101.4708 322398.6434 310200.7018 178486.5255 362646.633 393496.0598 376193.4487 322863.6942 344648.9411 261634.8821 402778.927 241449.8636 346579.0152 373919.9175 321728.5166 313646.6146 354781.6035 212394.8522 268754.4692 253673.2128 283285.3777 255463.5449 331843.4844 279220.1598 693484.2711 746899.0639 302671.5566 302186.2258 137442.8602 217093.6899 201847.7969 276106.6216 274322.4181 272371.4752 254757.3326 0 0 231946.0962 224934.5657 251799.7691 264356.5307 182670.2432 275529.9048 288856.462 279295.2842 292202.2444 360318.2786 359393.6535 264443.5651 313054.9797 218367.5975 270216.4597 266755.9294 205096.6964 280742.3442 301814.4976 275259.1822 287400.2405 280972.7561 316772.0322 241005.2234 297774.273 277184.473 346327.7412 333554.3099 334041.9311 351151.2746 326569.1188 723900.7036 714470.3063 229690.9912 95541.64993 334797.9483 317984.8364 272507.0888 285751.7542 140272.1125 0 324678.7305 306623.6181 314001.0534 386524.1856 304940.6231 337365.3375 249050.9977 239644.1863 258480.6606 261591.2748 300986.9079 54032.05005 308116.9855 265462.4038 281239.1788 286605.6797 424553.137 431188.4991 382269.3915 364807.617 354453.0686 292231.1646 306505.7523 336962.429 336063.2013 329386.947 345501.2832 371935.2892 449810.8906 482622.4774 444276.411 393257.3683 423751.329 565935.1389 552115.9781 553801.7794 342892.6009 352185.1546 363528.3323 346320.731 244928.7024 183020.3814 179761.2672 197992.001 244801.9394 235567.4434 234258.1413 294117.5585 0 356833.8381 380098.1108 320332.4913 332795.9887 209672.7656 348703.3471 301366.2289 356177.8645 338854.588 334490.0444 340195.6307 359474.8234 401393.6489 368621.8292 452827.7533 407974.1379 370865.6494 328040.9943 312545.2471 411666.2272 429993.6072 337476.5145 461452.666 334234.0845 332201.4618 840427.7492 363145.7523 316058.0831 351278.4095 327852.5851 354787.3797 290380.2998 308777.265 318722.2635 310842.0354 212719.8685 310760.6491 175750.3471 353.155_183.2 C11708 Sultopride M-H Unique NA 353.155 183.2 3 353.1618_123 176755.7794 0 0 0 622248.6722 591189.2262 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 572768.5324 577649.6117 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 673374.6125 679591.7189 249956.4049 173900.6771 0 0 0 0 725969.4968 711373.7312 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 720349.6755 703450.9512 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 702935.6564 684049.6937 0 0 0 0 0 0 683534.3734 660456.9067 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 689520.7729 696944.0793 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 742723.0362 702701.6855 0 0 0 0 0 0 677442.1838 658130.2046 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 625197.033 605843.827 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 747141.1356 762083.4434 0 0 0 0 353.1618_123 C02915 (S)-cis-N-Methylcanadine M-H Unique NA 353.1618 123 3 353.1776_148.1 376791.7462 273984.4941 332824.6222 315758.9483 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321930.7836 319651.5192 290637.1267 188487.3144 376281.2004 379771.3368 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331071.8327 333938.2171 196939.5843 192055.9116 359821.2134 350247.7685 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311196.789 257679.1247 162217.9159 216694.7718 342063.7955 325307.3986 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302021.5279 326980.759 222493.8725 343686.979 353.1776_148.1 C09970;C15030 Tephrowatsin A;36-Dimethoxyestra-135(10)68-pentaene-17beta-carboxylic acid methyl ester M-H;M-H Multiple NA;NA 353.1776 148.1 3;3 353.1862_177.4 0 1516304.996 1306776.72 1169517.286 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 251839.6851 0 0 0 0 0 0 0 0 0 0 1196235.547 1479314.275 1823620.95 1260162.346 1553315.3 1198474.44 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 1744197.502 912096.9278 1024886.793 1178102.078 1180723.595 1462355.157 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 1120800.379 839500.5834 1341809.997 1163284.094 1502067.78 1358596.311 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 1590349.002 1028743.283 1408367.998 0 353.1862_177.4 C09251;C09256;C11691;C11783;C11809 Vincamine;Yohimbine;Stemmadenine;Minovincinine;17-O-Acetylnorajmaline M-H;M-H;M-H;M-H;M-H Multiple NA;InChIKey=BLGXFZZNTVWLAY-SCYLSFHTSA-N;NA;NA;NA 353.1862 177.4 2;2;2;2;2 353.1985_172.5 1019558.682 1124502.463 1152097.502 1214489.317 1416671.368 1388284.184 2362039.266 1157917.159 1329637.962 921746.0935 1380041.78 971919.6991 4216419.843 1201183.321 1238654.868 1329847.441 1222375.499 1550428.698 1393136.411 1090219.154 993989.3757 958497.9237 1447785.827 5420240.924 1530008.202 1272012.481 1471841.252 1160687.783 1295556.862 1796851.342 1062561.379 5861770.43 2351914.237 1074039.41 2754341.595 1720250.991 2126792.011 1969677.432 1289536.073 964727.1159 842928.7046 1298425.226 1147055.989 841603.7055 1981685.355 2022579.658 1041527.253 1014566.039 945432.6406 1272704.505 1966678.046 2046954.165 2286369.271 2235777.576 1264422.896 1562467.656 1381060.919 554528.0349 601338.8335 1319801.004 938791.7354 968599.4271 1707949.492 5213508.344 739317.8312 1300473.539 4014791.168 4101116.061 1293864.495 697735.3963 875832.8707 574951.7168 2024101.821 1976138.737 1610421.67 2012667.198 653225.0448 2078675.597 710324.3658 1635507.673 1748732.13 4003973.708 1408374.81 1612790.965 640992.2735 782395.5567 745268.0735 683984.6598 1242305.623 574685.8049 609443.9927 3245338.229 1751894.626 1750226.183 1918290.74 2046099.124 1266884.539 2982066.119 2965384.204 2976056.731 1347773.058 1261386.981 2452587.081 820976.7703 757201.2492 659358.1463 782539.8007 785928.3908 650564.3791 3277992.082 531340.0245 755832.7266 1203518.522 960017.5553 749668.806 3004706.606 1062243.968 809337.367 890743.5804 1685794.666 1084554.506 1059712.967 884668.76 638744.6873 534864.3531 782866.2692 2480152.441 2048311.854 1887407.424 1462157.464 717786.9623 1849449.367 1557457.036 1155274.967 1428172.022 2309378.776 4463565.647 3462462.11 1401695.355 1293438.672 903014.3418 843576.8843 2809062.166 3007555.723 2949519.504 1621868.03 1596825.772 1662346.233 1646473.314 1613896.097 1397964.435 1338467.79 1159252.369 1888329.326 1272408.667 1065054.077 1672135.952 1845769.26 1548181.455 1512201.735 1200884.885 1109942.476 2783895.883 3895648.194 2289428.228 1539972.512 1899389.236 1511865.925 1523705.187 877753.2109 834229.86 707592.8271 820730.9944 7184990.905 1093043.209 1184321.691 853283.5116 1953261.988 1305626.76 752444.4392 753232.7248 987998.1073 1140215.271 2256464.489 2917841.375 1035369.869 1096385.803 1270941.93 1300689.202 1358630.559 934420.5676 353.1985_172.5 C07052;C17985;C17986 Ipratropium;Istamycin Y0;Istamycin X0;Sannamycin G M+Na-2H;M+Cl;M+Cl Multiple InChIKey=LHLMOSXCXGLMMN-VVQPYUEFSA-M;NA;NA 353.1985 172.5 4;4;4 353.214_177.1 3208841.642 769539.5011 762219.7889 732264.2181 979649.0618 948714.0693 1904434.096 1085190.874 582590.1663 398620.9522 642315.8037 1023356.048 1415356.105 416886.4134 593237.5684 476444.6283 434664.0055 654062.1671 648031.9431 581615.7673 313954.718 438404.2244 1991695.714 1979441.056 956992.7777 958982.092 1139418.691 647009.6612 542870.1798 757447.5776 541707.263 495416.9474 793473.8886 357887.7246 579707.1506 528444.7212 545290.7744 583890.7044 331698.4907 524939.2287 451783.6271 859658.6865 330614.9322 415036.3947 1318361.547 1259711.097 574670.0769 576280.3466 452511.915 308021.6763 445256.2873 358306.7019 729588.242 720523.4022 1125305.91 1489336.631 464517.6318 392482.1256 300010.8187 1407253.731 672213.359 375960.4108 1142987.597 1459030.527 301172.7666 474350.4106 1330584.917 3567055.917 763200.4666 428162.4859 530799.027 461840.8724 898498.2783 756402.9065 554786.1751 431580.1929 526018.9113 2373406.209 418494.289 1659072.868 899464.703 764088.5504 405794.8233 630439.5198 433771.4358 752819.3011 1085403.366 733915.0992 632026.4181 438422.8484 437234.2382 2256072.508 775362.7371 787310.722 416310.946 459229.2874 360214.864 2848280.571 603770.6042 705060.9961 614520.4599 785016.1355 802288.6917 513552.7325 435631.7552 535233.7864 519695.8645 1171301.204 210451.9495 703011.2011 365590.4204 543165.3302 343430.3723 639669.5319 470165.612 1765422.236 280559.5682 818456.3096 879149.1283 400306.2449 989929.6712 913027.0256 768048.7348 412415.5437 640555.6087 720488.2366 1645706.825 1942245.513 1271433.506 443478.881 475335.7479 529812.2723 548001.5459 1002340.686 517467.8536 730493.3376 1106495.038 817233.186 552642.6621 779218.8048 590371.898 720975.6726 652828.741 720042.3842 2920672.479 771620.6821 499208.4784 466147.7981 582515.9993 593823.4294 2869593.81 959416.5069 588879.6699 524200.9876 615351.7908 413864.3096 508118.5279 1787414.896 641573.9789 1698950.11 462166.836 404396.718 847153.4753 3107713.125 262364.1237 1714004.507 656736.14 685998.2482 642254.9696 504760.6267 1621273.41 406163.9545 467803.4757 539993.5457 1276292.443 534838.0517 612552.9495 585370.2407 618672.2527 535122.3881 529530.2708 627417.3669 627588.8794 932547.4788 866219.1902 636041.5622 663945.4836 575731.1365 425309.1015 611991.3599 1349620.87 353.214_177.1 C17711;C17990 Sannamycin B;Istamycin A0;Istamycin B0 M+Na-2H;M+Na-2H Multiple NA;NA 353.214 177.1 4;4 353.2155_252.1 8260518.599 3252740.667 2705941.384 2467633.631 765869.4611 835198.2119 721806.066 658371.6979 782017.7712 740279.4509 758521.3451 750088.8405 925250.9386 668221.0486 687887.592 658731.5844 706831.9979 742236.5997 891597.2957 818844.4212 716464.2817 629354.963 857428.6509 942007.6508 1052325.155 1120773.343 789516.9828 884678.8208 688070.3727 952206.011 785214.4239 766220.3622 821960.2059 832967.0102 916388.7929 1116135.016 739234.5505 970480.7726 811903.0101 775125.7794 676784.0771 878651.7861 720979.8877 693970.9032 1317112.467 1327268.265 3030895.475 3220667.498 2269228.115 2416244.362 3859053.591 4242955.251 54109.20693 169534.1939 472664.1969 286357.1172 604210.9553 0 519891.6035 174525.6119 91274.63842 955836.8521 1027243.242 2529502.633 1739267.89 1071802.812 2208444.225 2249573.397 680253.4846 440974.6279 926869.104 998850.6653 1774346.31 1669226.934 1062031.955 490342.7481 366213.022 1780825.544 219881.3782 1243982.991 301154.4387 423141.7555 573622.5509 333234.0505 430663.3645 419655.1115 510640.2392 1243323.875 763840.2342 671935.962 1215189.915 758909.8664 1642592.094 1458220.531 4929868.206 5072104.4 3328002.892 3022595.554 3684387.102 3557227.919 442594.0453 476195.2892 400683.1129 489022.5342 561371.9318 865059.6247 861170.5322 993457.0554 682831.7978 713504.2134 451502.8427 545091.9163 533597.4328 655585.4663 757187.5651 1162211.383 610389.4426 709743.2153 805504.1141 685570.7081 1260978.945 1366828.178 784138.1227 963977.0754 907151.5797 705535.2207 883182.7783 1088716.251 981594.9672 672267.1116 708614.827 952942.7093 999686.9868 883284.1865 1068970.566 983143.221 1306754.063 843504.6049 825885.3788 1031647.464 1470647.914 1322829.038 4111147.852 6995519.78 3282490.482 2325690.305 4277944.814 3899896.283 535189.1025 511922.7752 259253.4696 400491.5029 1039174.432 473889.4198 310535.7325 362836.1573 928442.2061 1278786.236 1104087.453 677887.3228 474187.7307 776971.0217 824912.3309 2313997.607 1134684.482 1188050.12 586419.5131 1162468.363 1171629.579 408109.3127 612946.455 593990.2717 701924.3932 635717.9448 782807.2882 423050.4622 397199.841 1222508.546 471462.9233 679978.0595 659610.0207 839317.033 634503.8963 1029887.106 927988.0182 1103281.502 1218938.418 5162171.836 4745822.046 2773899.504 3650246.254 353.2155_252.1 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_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1] 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 353.2155 252.1 2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2 353.2248_242.1 3096739.451 1422532.408 1122422.553 958870.5906 687064.9579 256223.1032 354236.398 428446.7673 433602.476 473122.5015 416550.6106 369067.6829 400745.9609 318960.0308 394791.1026 423713.7737 383680.8303 335985.9556 398280.1231 403172.2982 337008.8435 389556.3927 424542.1065 406299.0336 375158.435 535866.2091 412088.5201 355362.1643 413683.8715 316892.7361 406876.8031 420896.8524 428120.7402 416306.2377 416464.2399 350951.9551 537227.7996 500479.0044 537944.7055 526131.9716 492180.0526 520475.1362 489830.0635 613802.6023 836087.3432 1150157.259 0 0 0 0 0 0 0 207167.7489 549533.2173 353681.66 348537.081 290378.8782 362634.8582 522977.0874 231461.4174 260848.955 223607.9302 1154715.082 378110.7541 485406.746 1284029.952 1749536.994 477477.6909 287829.0602 504009.9573 258283.2279 944407.7947 462200.26 667802.455 366449.0455 237307.1864 480517.109 467156.3172 1026121.686 362492.0747 498490.3232 861147.1486 392521.9389 214278.8815 293330.3989 682089.5495 573560.6086 521046.1302 241066.4876 261292.8166 913110.3794 593506.1434 793871.487 1028775.907 1379813.78 943152.1754 0 1423540.542 1053768.471 174592.1361 228493.9152 205119.4855 363216.4352 325002.2315 789046.2266 850482.2557 247209.7656 182688.4604 830305.3005 779279.5528 180794.0749 592899.5828 122300.4583 666932.8606 410899.3195 238668.616 146268.3491 253198.4915 288148.8396 423054.629 363399.7047 374805.7019 641863.91 464867.8404 791053.5321 770488.7527 231086.7449 955877.3361 431870.322 360584.282 488737.2419 384158.5764 1085564.997 321504.2385 468266.6227 1015914.312 638354.7332 1181460.01 826171.2759 456724.2556 370559.1181 1378775.538 1338428.482 1143537.667 702930.3945 1103818.341 956757.6086 226894.2114 190081.73 201385.1245 158642.0213 197347.6684 263885.538 201703.5865 204735.308 412697.8115 1008775.957 889804.2866 287693.8956 199196.6632 197472.4585 1165606.925 1020391.327 526783.5146 702442.9715 167977.8085 401504.3807 419386.4409 568855.4072 305307.8422 440735.7526 511834.0233 965312.3761 799311.0294 272390.7292 315252.1358 1414724.855 1310457.42 287523.3902 475163.9387 910112.3417 203276.7457 666661.8624 538515.0258 455004.4579 508327.5432 1415567.034 641856.2646 0 1987604.231 353.2248_242.1 C09042 Aspidospermine M-H Unique InChIKey=ARQOGCYMPUOVHK-FODZYLKCNA-N 353.2248 242.1 3 353.2315_81.7 1115101.85 21379112.09 13648298.15 13932224.78 0 0 0 0 0 0 0 0 0 871390.964 0 0 0 0 0 0 0 875438.4037 0 0 0 0 0 743322.1775 0 755848.6917 0 0 0 0 0 770900.3152 779806.1407 0 0 0 0 0 0 0 0 0 13338826.11 12924958.5 22858225.78 18750355.3 14915349.94 14900947.79 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 13787873.7 13936006.52 14304043.5 18154166.64 13322507.22 13361237.2 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 12209866.11 11972412.77 17878545.88 20467727.78 14840872.56 12455578.86 0 0 0 843743.7187 0 0 0 0 753314.6095 736408.2057 0 0 0 0 922056.0794 0 0 0 0 0 0 0 0 0 0 0 0 784794 0 0 0 0 0 0 0 0 0 0 0 7419861.913 14759899.38 21142859.4 1165789.278 353.2315_81.7 C00639;C02314;C04741;C04843;C05959;C06438;C13809;C14477;C14782;C14809;C14811;C14814 Prostaglandin F2alpha;(5Z13E)-(15S)-9alpha11alpha15-Trihydroxyprosta-513-dienoate;()-Prostaglandin F2a;7-35-Dihydroxy-2-(3-hydroxy-1-octenyl)cyclopentyl-5-heptenoic acid;9a11a-PGF2;Amoglandin;Cyclosin;Dinoprost;Enzaprost;Enzaprost F;Panacelan;PGF2a;91115-Trihydroxy-(5Z9a11a13E15S)-prosta-513-dien-1-oic acid;Prostaglandin F2a;Prostin F 2 alpha;Protamodin;U 14583;(5Z9alpha11alpha13E15S)-91115-Trihydroxyprosta-513-dienoate;Prostaglandin F2beta;Prostaglandin F2b;Prosta-513-dien-1-oic acid 91115-trihydroxy-(5Z9beta11alpha13E15S)-;5-Heptenoic acid 7-35-dihydroxy-2(3-hydroxy-1-octenyl)cyclopentyl- stereoisomer;9beta11alpha-PGF2a;9beta11alpha-PGF2alpha;PGF2b;PGF2beta;Alprostadil;Prostaglandin E1;(13E)-(15S)-11alpha15-Dihydroxy-9-oxoprost-13-enoate;PGE1;(5Z9E14Z)-(8xi11xi12S)-81112-Trihydroxyicosa-5914-trienoate;(5Z9E14Z)-(8xi11xi12S)-81112-Trihydroxyicosa-5914-trienoic acid;Trioxilin A3;11-epi-Prostaglandin F2alpha;11-epi-Prostaglandin F2a;11-epi-PGF2alpha;11-epi-PGF2a;Prostaglandin D1;91115-Trihydroxy-prosta-513-dien-1-oic acid;8-Isoprostaglandin F2alpha;8-Isoprostane;8-epi-Prostaglandin F2alpha;33-Difluoro-5alpha-androstan-17beta-yl acetate;33-Difluoroandrostane-17-ol acetate;111215-THETA;111215-Trihydroxyicosatrienoic acid;(5Z8Z13E)-(15S)-111215-Trihydroxyeicosa-5812-trienoic acid;(5Z8Z13E)-(15S)-111215-Trihydroxyicosa-5812-trienoic acid;Trioxilin A3;(5Z9E14Z)-(11R12S)-81112-Trihydroxyeicosa-5914-trienoic acid;(5Z9E14Z)-(11R12S)-81112-Trihydroxyicosa-5914-trienoic acid;Trioxilin B3;(5Z8Z14Z)-(11R12R)-101112-Trihydroxyeicosa-5814-trienoic acid;(5Z8Z14Z)-(11R12R)-101112-Trihydroxyicosa-5814-trienoic acid;111415-THETA;111415-Trihydroxyicosatrienoic acid;(5Z8Z12E)-111415-Trihydroxyeicosa-5812-trienoic acid;(5Z8Z12E)-111415-Trihydroxyicosa-5812-trienoic 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 Multiple InChIKey=PXGPLTODNUVGFL-UAAPODJFSA-N;InChIKey=PXGPLTODNUVGFL-JZFBHDEDSA-N;InChIKey=GMVPRGQOIOIIMI-DWKJAMRDSA-N;NA;InChIKey=PXGPLTODNUVGFL-ZWAKLXPCSA-N;InChIKey=CIMMACURCPXICP-PNQRDDRVSA-N;InChIKey=UKVVPDHLUHAJNZ-UXHICEINSA-N;NA;InChIKey=PRMWQIVYOYCJQC-YZSNCDGGSA-N;InChIKey=WPLPEZUSILBTGP-CIQDQOFUSA-N;InChIKey=GOHNIXDAQODZKP-OZPSOFALSA-N;InChIKey=YCFPVUKKIWMCJK-LTCHCNGXSA-N 353.2315 81.7 3;3;3;3;3;3;3;3;3;3;3;3 353.2678_201.1 623967.8351 766287.1194 712036.8196 894099.7261 284666.3274 0 334915.1405 0 83101.99567 0 0 531267.6872 0 0 0 0 0 1033654.617 0 100334.5239 0 458837.7678 123092.5418 111323.257 0 257463.4727 639261.454 131270.7117 0 335264.2967 959357.7215 77047.82495 738592.8902 134774.8467 32726.83501 235899.4701 0 488396.2933 0 420669.883 0 151483.6406 0 45485.2583 51264.67977 0 563962.0229 1060904.465 417965.2622 278833.7768 543219.6488 383266.6193 303738.6949 347948.6288 182429.0015 0 270009.6317 201114.4869 0 0 920693.9473 415514.9947 125733.3041 354949.6962 673383.9031 0 192988.2056 217683.1019 297469.4755 0 0 839314.5683 213104.4222 207622.1049 107531.7524 96690.65015 0 180286.473 543711.3989 493336.7467 0 89316.43725 490298.0572 221999.2543 1445009.354 0 0 0 1186795.167 1415852.514 0 0 185240.1674 158087.54 321383.5867 344512.4951 275542.0755 271909.3849 245944.4971 242481.9612 254725.7245 207803.8511 0 0 160786.9613 0 178093.4439 0 0 0 0 0 0 451482.0368 0 114468.8708 0 1167586.474 988889.3069 609160.0918 258910.8931 132764.9217 0 637556.3179 228746.5365 1341079.826 0 182162.4638 0 0 0 0 0 0 0 0 265338.9562 0 0 1030709.533 173818.5023 220759.1248 422992.3832 427918.9337 348072.7804 254505.7747 240483.2441 288621.9649 132926.9689 257997.9688 0 160996.3873 255914.2991 408202.9115 0 0 0 232622.2728 1013183.303 200411.412 0 0 722754.5942 77008.18778 0 0 0 555538.4512 0 0 0 86641.36334 0 0 0 1126425.05 0 112185.1808 0 0 0 0 242143.4607 0 0 1006130.602 0 317847.0956 553446.1024 277217.1451 948554.4039 353.2678_201.1 - - - - - 353.2678 201.1 4 353.2678_265.2 10227041.61 8342310.174 7510607.084 7194650.131 187532.8125 0 318160.3628 0 162705.746 0 0 0 180439.0962 0 0 0 0 0 0 176298.2006 0 0 130937.1873 476118.5262 0 174416.9671 0 0 0 208325.816 0 0 502875.227 133145.6901 239703.2818 102964.3242 0 0 0 553414.2406 0 111586.1744 0 155295.0426 210975.5679 189004.8968 7759718.116 8558481.124 6622195.643 5130583.511 9855069.49 9735629.669 432421.9671 508378.5921 379021.8557 0 391621.3979 580348.4986 0 0 0 0 453920.2053 0 867270.5561 0 754643.678 426749.1122 0 0 0 0 445598.5443 458749.8031 557872.0972 358487.7987 0 383392.1306 0 0 0 376544.2329 836439.9955 829533.1472 0 1125338.407 0 0 0 0 0 0 514813.2693 432538.7345 9995589.038 10469467.41 5199576.793 5856225.679 8710740.02 8736206.514 523811.8179 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28971.08663 0 0 496428.5542 0 0 0 0 0 0 0 0 0 0 0 78646.01118 0 0 0 540151.0028 413954.318 8390570.63 8530958.556 5932627.836 5044416.598 6796322.137 6781188.551 0 169999.5929 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8591706.733 7432863.933 5565499.612 7264931.909 353.2678_265.2 C12280 Methyl acetyl ricinoleate M-H Unique NA 353.2678 265.2 2 353.8629_148.1 484143.8183 283007.0242 256036.7864 307522.1295 324743.6808 400246.1263 357961.5922 175534.8661 448582.3985 477464.1958 273861.8787 452971.9495 271916.1789 422968.5694 393486.1999 491247.3742 313137.7624 392410.0384 394694.4694 244889.8323 465321.8294 322954.1357 538424.8061 301511.063 382264.1371 453006.2383 293266.0338 379010.1219 443315.2934 199571.1167 305078.872 515342.9993 484565.0798 581393.1851 545285.5206 283283.4121 435368.3238 320364.2234 301126.3167 404122.2371 385119.1562 749494.3474 543366.2424 382666.1019 601310.3352 0 115838.9309 275056.6405 233028.6039 252080.5619 137546.7592 137581.3236 350048.9133 224210.2812 506655.1563 315731.0474 325389.3212 396204.8876 552263.4182 544482.2558 561689.2371 377589.503 549312.1524 442584.5807 365412.5879 188365.5055 448080.3163 313094.6592 448899.9857 577085.9567 524751.3156 342412.8454 332339.0394 377086.6104 575736.4268 427935.743 406548.7514 318691.4291 336992.3158 467631.9775 446534.0353 456355.2554 709902.7942 511864.8812 483413.4632 262206.0245 614158.3374 353905.31 375100.1084 275378.8494 415541.9459 151059.1506 345841.5553 457089.8433 230372.2356 54970.18958 144139.4388 130044.8839 205631.9974 183339.3844 181930.5683 289802.9008 404635.6576 354799.1931 361184.8406 527396.656 401775.1155 396306.4425 521176.1577 320883.7571 435659.541 627327.0446 434168.5109 485823.4191 440804.4062 375088.7415 574368.2513 528493.5638 291003.6579 399638.6334 393372.701 275612.6933 439004.3524 464707.4038 270757.7406 455086.203 312590.6007 365722.4761 525923.6553 527467.6918 516271.4439 438444.7203 458117.3031 320790.3648 361001.662 308106.3321 437052.1307 378176.8145 528633.4718 377531.3625 901989.9358 196887.3852 268669.2167 189335.9578 90767.86946 219852.599 119175.7214 144864.565 276691.6619 230725.2661 377252.0937 247030.5103 370542.6808 375941.4511 421623.3058 290270.1312 392027.5768 408870.6008 309855.2685 385883.177 592582.4881 396618.1123 642403.9634 447295.559 250368.6263 150729.119 460601.069 282427.5619 251228.8235 0 511829.5991 575993.3287 362159.5146 564964.1483 462264.1795 573068.8773 504118.3445 452656.1401 356926.0223 564788.0708 462173.0888 0 603189.3955 671956.3382 483965.0638 691221.8754 313523.6276 235045.6597 269225.3507 272985.4266 316735.9069 353.8629_148.1 - - - - - 353.8629 148.1 4 353.8869_155.3 536087.903 0 108358.6725 172623.0856 94111.23934 181521.3963 748356.6684 753913.9671 601780.5481 550763.6048 391640.9223 437608.5168 528971.1495 610124.8231 796314.7142 472677.4429 648533.7563 829804.3729 734422.3609 822579.6549 704100.7127 517787.3516 794232.9525 758118.8385 549696.1636 243833.9783 726459.4072 593801.2274 675598.6678 470391.5251 708774.483 698980.4405 634691.9077 596651.0873 594161.3004 270352.0326 647248.8069 464526.7 579103.1287 388935.2064 356731.0715 0 194987.2357 193363.8923 0 0 191222.4056 0 161270.8803 146576.6258 103611.5574 185787.7994 671330.9792 747056.4728 647258.8991 802135.2045 731607.2274 807792.6602 840268.1826 765794.2146 872329.1456 789716.8486 505903.0293 576937.69 277338.2009 400832.1923 598107.1721 473266.1188 555735.4525 647936.5245 643983.0272 585529.8165 718582.5572 590540.0137 559869.1041 503880.0478 564850.2992 639667.8567 632769.7937 547789.2197 495357.1851 611401.7325 600608.8587 433248.6869 638152.9237 459688.0203 588666.4784 412194.5307 678399.9839 508868.4082 620824.0013 569479.0335 418447.3824 413167.2951 51443.95376 114435.1393 138443.4147 315080.453 243332.9377 253025.7096 750096.9706 781631.922 591704.2437 782803.8917 590574.7807 786257.6483 778161.3771 634016.2444 483913.0334 289479.2904 409747.1026 749610.8228 428247.8646 564846.8125 684585.613 759081.5956 445198.3832 386692.0541 478397.8817 529670.575 875699.9062 926569.6791 630448.1842 620082.2709 538729.4974 451186.1091 446444.2931 574807.6622 0 201660.5017 378103.5628 527181.2556 409776.0357 517531.8834 263377.3349 705832.5205 273903.6306 434759.9585 246121.4113 507084.1715 0 245357.1841 0 232551.602 0 0 0 0 466468.6423 663866.715 0 812153.8026 590107.763 604324.9257 415404.7224 339423.053 277475.1648 0 744690.1662 442831.6249 180706.3366 569119.5899 0 621379.8001 473293.7268 453648.0005 408976.3768 779869.2487 725680.7895 0 0 0 512867.6966 0 0 0 0 560324.9172 0 0 0 0 0 0 0 0 508425.0047 0 183371.8342 0 437979.4592 353.8869_155.3 - - - - - 353.8869 155.3 4 353.9111_28.8 0 0 0 0 1814619.924 737305.8002 3225688.186 0 1114753.327 998720.895 1678543.57 2914940.767 2349497.363 1556660.268 3358234.38 6445388.236 2581863.434 1806309.151 1291517.625 1339197.118 3422619.731 2201924.923 1506404.157 1963569.448 952803.6721 2333069.897 1711488.434 2516060.331 2340955.147 1761629.485 940251.5472 2708602.733 1763745.531 640903.3385 4225296.444 1069648.137 2599831.978 1120732.482 698141.4116 2256128.122 4973285.581 2277035.987 1544031.767 2334715.124 1260608.133 1208325.246 0 0 0 0 0 0 0 3844490.052 1221307.026 0 5265670.308 3614160.06 1851022.295 0 0 0 1400722.941 0 1229364.924 0 0 3782333.892 3431225.485 2158299.366 5831463.178 1651021.546 0 0 3189965.333 1165664.397 993975.3988 1609088.111 1583250.618 1524990.474 0 1612519.102 1719655.979 1649414.922 2187892.002 1074842.158 1066433.585 1957760.693 2698592.872 4282243.729 1715544.444 3006125.961 2125823.669 1259881.257 0 0 0 0 0 0 2829724.477 0 1306628.95 0 1157991.115 1314514.149 2905690.926 2531149.847 4298786.713 1477233.505 2236162.434 3247988.555 1292789.16 3672255.865 1041051.499 1043775.715 8263227.874 4696343.797 890454.3614 1034261.467 0 0 1573908.571 2962894.768 0 1673853.572 2252535.294 2084488.613 1020202.481 1110274.123 3438327.993 2033721.854 1269385.186 1864839.896 1065158.292 2706666.357 1451085.86 1387851.551 1357215.263 575445.264 1551084.525 1444868.298 0 0 0 0 0 0 0 0 1626157.275 1035758.654 2071124.136 0 4085406.595 1286304.822 2322581.061 1582085.4 2189061.137 1790509.681 1595087.414 1329995.338 1394440.197 1913105.315 1105757.029 5533699.251 0 0 0 1112708.062 3039864.774 1260051.232 1734223.245 996374.9463 1159399.057 1449697.001 1708706.162 1149373.71 2829920.226 1587093.274 1539810.675 1233111.343 2396789.89 2552080.13 2177625.168 2291081.848 2710222.44 0 0 0 0 353.9111_28.8 - - - - - 353.9111 28.8 4 353.9752_48.9 0 1428005.913 1390668.703 1327544.049 0 0 0 0 0 0 0 1172753.85 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 1032436.822 0 1253335.817 1138753.488 1168852.248 1175878.174 1248045.779 1311182.268 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 2386212.682 1697481.193 1807642.343 1377490.623 1343599.174 1361271.934 0 0 488419.0861 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2540606.952 2058336.304 1579670.964 1601683.766 1397980.988 1246152.864 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 2186293.906 1615241.46 1620941.881 0 353.9752_48.9 - - - - - 353.9752 48.9 4 353.9852_20.2 322433.435 0 0 0 1152033.38 258527.1108 210145.8183 226999.1474 221238.6781 227542.6336 227800.1277 623781.1054 0 226012.4237 212022.4527 212723.3862 647252.6783 202088.7203 236227.4996 221518.0005 205916.9737 744753.5882 200415.009 219525.7565 164166.9614 1447141.166 320009.8784 203379.8286 227840.5506 203321.2154 225666.4034 245754.5773 378477.803 217151.1116 237280.1126 745950.7132 197632.4968 227227.5369 212441.0321 306532.0659 249176.7824 234251.0206 217539.3738 214160.8255 205131.5562 476025.4014 0 0 0 0 0 0 78761.69093 152257.8084 970340.3949 251144.7541 318874.1673 304733.7076 271255.3734 152840.5761 273020.3636 241642.0469 285443.3274 335226.3201 330387.0379 373334.705 400696.5458 231933.9589 510871.727 397658.1954 284620.521 560154.1044 369550.566 277842.9586 431524.1856 473183.0889 350484.8209 292888.377 435568.9014 329009.7037 457245.5483 413783.1459 355464.0187 480191.7046 401618.1916 347455.4559 557384.0325 553920.8008 346242.4263 474067.5095 433304.5794 322515.8234 409620.3363 346771.2815 121133.0085 239478.4898 137824.6813 167173.2376 253566.493 1215701.519 247491.6964 175100.1298 276013.5837 239632.6871 237270.2662 329900.0817 359804.6617 338860.6234 339617.9268 2007009.971 277524.8206 225638.7014 329938.5969 268011.1056 272049.8969 316745.7255 320656.454 268392.4053 239260.5348 310497.1295 273807.1491 250482.3951 297739.9604 286739.5619 203707.7132 484892.6093 239027.5184 354286.4085 255806.147 505064.901 335945.992 257763.6777 304789.6708 352255.2176 312804.6663 307369.2206 305537.8269 334678.3633 343167.5761 323134.4203 250677.8594 233103.4122 156932.5498 147458.7943 204906.9776 2170579.36 174698.2696 155926.4531 284800.02 214531.0535 277679.8397 265059.3837 255655.9932 293652.1269 285369.6344 271864.2054 346508.476 271229.0751 652535.6943 594116.9483 495259.991 255350.8183 335727.216 290503.9719 278393.3853 254926.4929 276908.9253 230682.2364 256449.3119 290902.1588 254076.4843 251983.3719 265914.4842 288532.0468 317537.2344 276159.3969 306960.669 303666.8855 325190.028 273742.4393 323393.2645 345199.517 305250.1285 261017.0901 311681.8833 278970.4678 288186.4762 193113.4832 166507.9406 186405.0682 249232.3854 353.9852_20.2 C01285 26-Dichlorophenol-4-(14-naphthoquinone imine) M+Cl Unique NA 353.9852 20.2 4 353.9937_30.9 2338468.595 4986574.058 5672503.413 4695630.395 0 0 0 0 408718.3849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7173662.889 5065693.486 5200612.788 4871560.446 6077196.337 6170716.588 0 571834.7085 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6482139.699 5394401.042 3228179.331 5042199.026 5166908.951 5465569.303 325259.5822 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6288863.8 5251095.726 3649653.781 5012568.266 4376070.497 5725660.462 523170.8686 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6377388.853 4968609.465 5395121.31 1275737.301 353.9937_30.9 C11068 MC-5127 M-H Unique NA 353.9937 30.9 3 353.9989_20.6 269822.012 242610.3532 192597.4901 223559.9976 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189939.4451 201809.5163 309306.2181 221359.0328 182034.3374 114101.9561 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229419.9637 137629.5381 97281.71107 158600.0296 222966.6601 207708.8359 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152378.4298 136527.5565 94832.94728 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 739728.44 700894.7013 160810.5874 353.9989_20.6 C04807;C12853 2-Amino-78-dihydro-4-hydroxy-6-(diphosphooxymethyl)pteridine;2-Amino-4-hydroxy-6-hydroxymethyl-78-dihydropteridine diphosphate;78-Dihydropterin pyrophosphate;Thiamphenicol M-H;M-H Multiple NA;NA 353.9989 20.6 3;3 354.0121_28.1 0 2970748.388 2895425.548 2273495.027 0 0 0 0 0 0 0 0 0 0 318515.1764 0 0 0 0 0 0 0 0 0 0 0 27992.44351 0 0 30276.57728 0 33758.6188 0 0 22516.39788 189609.3133 0 0 0 25271.53713 0 0 0 0 0 0 1902479.805 223184.0727 437088.3771 2948072.629 2006727.168 1141801.51 0 0 94606.16351 0 0 96670.95306 92153.15564 0 0 0 0 0 376824.3096 0 214736.144 0 104393.9655 91786.61633 333691.2676 0 0 0 90900.14501 563790.8755 97674.92828 202491.6906 97042.04679 118903.2384 379155.2591 0 757836.6418 94025.20235 92843.05841 0 96199.29785 91077.58501 110244.7491 91691.15579 92326.04123 91469.26469 0 0 3254261.936 2775754.336 2350676.582 3078423.317 2018411.863 378641.0158 454411.8663 209310.3263 272808.3796 192523.4133 189907.8913 197295.9289 233232.1311 208154.9304 300885.5974 0 0 200408.1899 277685.497 194061.3937 1122312.823 195059.6481 189229.6514 336306.9105 199932.4668 292518.8884 305947.5591 547175.0124 1123069.394 195644.7493 0 1189430.623 436333.9095 215340.929 284903.2583 218489.729 257174.4742 204288.0082 235218.6096 254472.0229 303836.8959 190321.522 253998.688 575106.5519 256194.3699 237052.2453 546127.5617 195051.7671 4223542.404 3650462.24 2980212.281 2466645.64 1949364.457 515382.4367 185268.029 220768.1298 660497.5335 253551.4397 219400.3394 228035.9322 1320812.009 240637.2881 221005.2134 273318.3592 0 279577.8652 257327.6464 249474.0428 189022.13 338382.6269 253448.0955 671424.935 1070617.453 259251.3952 238297.9521 733577.329 284202.6546 235208.6801 193479.7449 219031.1742 244283.6238 1726118.412 287893.7543 185759.3282 264815.9532 1355698.676 227869.5868 595988.1189 273911.3446 391523.6312 475065.5033 200944.8408 617321.2274 3186470.878 1692243.08 3605725.427 263930.0672 354.0121_28.1 C14346 Bisphenol A bis(chloroformate);22-Bisp-(chloroformyloxy)phenylpropane M_[+2] Unique NA 354.0121 28.1 2 354.1585_183.7 0 0 0 0 0 47530.45244 67349.08171 0 0 0 294449.2805 0 0 0 108879.6887 61560.76182 0 125862.2168 0 0 0 358870.8092 67834.0271 0 48217.16344 66670.56072 109840.9036 0 0 0 0 0 80389.30292 53173.64269 93646.48982 0 83009.7571 85913.87692 0 0 0 0 0 0 0 0 0 130788.0182 0 0 345967.1185 400998.5024 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255753.9927 172341.3368 0 0 0 169281.3285 81400.3471 565607.7126 0 0 0 334612.5327 0 0 39238.42695 0 0 0 0 0 0 0 266145.0168 0 0 24542.98216 38114.12112 668527.3004 301835.6313 0 0 309706.7796 316043.4035 0 144043.2754 0 47363.85792 53824.31079 59859.90241 282347.3523 0 190533.5568 54580.0941 0 239491.8763 0 92248.63348 0 448968.7513 0 0 60666.92527 0 225563.2595 128086.0707 384337.5354 0 163677.6293 0 0 82157.64522 78916.74388 44942.78933 75764.08843 0 119351.1513 342411.8437 97036.32864 148068.7823 121976.4664 160823.8712 164394.983 193730.3352 98770.64497 167946.1682 789258.0545 1927613.263 0 1032408.875 1586591.28 1119115.754 30525.36212 34695.79206 29561.19427 0 0 0 0 73603.19673 0 0 88282.51762 82739.89907 212590.596 87782.03011 156626.667 63500.0822 81466.46136 132084.8247 85133.7106 98580.8896 118528.5709 101505.7116 76681.53152 64662.64958 148055.0892 114548.012 0 304058.1658 114952.8906 124387.6411 303126.3164 110174.2449 98984.87055 89070.28046 80759.94358 87678.79054 63421.08148 63509.05956 0 355187.3406 163462.0246 0 0 354.1585_183.7 C17865 Atractyloside H M-2H Unique NA 354.1585 183.7 4 354.188_174.9 0 138307.2079 95812.10538 223606.4282 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164249.7118 158604.9749 177068.0998 193306.7095 219783.9131 261204.3564 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 551731.5331 146223.9655 99577.19485 154612.1794 158636.7727 127770.3085 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127463.4677 146048.879 175315.5583 199475.1192 212348.0575 218013.2851 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307466.0955 200797.354 133945.7261 0 354.188_174.9 C09251;C09256;C11691;C11783;C11809 Vincamine;Yohimbine;Stemmadenine;Minovincinine;17-O-Acetylnorajmaline M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple NA;InChIKey=BLGXFZZNTVWLAY-SCYLSFHTSA-N;NA;NA;NA 354.188 174.9 2;2;2;2;2 354.2015_170.1 0 144050.6643 151890.1044 150605.1691 192537.9284 204475.8644 345186.8777 152080.3973 207112.7432 104635.687 201222.5622 116816.0044 663589.0743 123208.2237 156064.7698 199360.7279 175028.624 212598.2573 166303.4188 154515.9896 124192.4071 122611.4316 173838.4426 866598.639 203015.556 212167.1535 178130.896 187755.2156 175538.5148 176066.4664 125589.11 1022842.475 362299.3676 113681.2754 416622.8921 257944.7721 359131.9198 305802.0018 193460.3387 124071.4782 91503.38157 192598.9164 159433.5042 113419.7862 287652.7164 304068.6872 155898.2962 136507.5262 116473.6342 164670.8429 262105.4862 290539.8286 316305.0581 333991.2473 177548.0697 202563.9581 191446.9367 0 19110.51755 166842.6056 140869.7324 67486.53258 236370.9266 837502.8336 42442.87541 134339.5237 661943.5849 660198.7144 214748.6247 47600.81192 87475.86787 100078.5159 280428.2837 301480.7051 229257.1603 299391.8341 55394.70473 311992.2025 74524.86747 233262.0731 263237.7869 653286.7894 183307.8 216274.661 81019.01831 161957.3828 69224.35723 105578.1734 186492.4994 57111.18476 40095.58948 510808.3777 265412.8653 272288.7324 250959.4527 261240.5112 158117.8389 402658.1536 407899.1355 406337.0818 112284.6832 93796.05984 302150.6917 63944.63003 201616.3313 41271.5176 153372.2051 533665.2004 9266.916659 482499.1912 24465.50485 82945.29585 202721.1116 142714.9154 147170.3334 438090.1985 230917.1534 241027.7243 162430.4963 271830.6457 56986.03722 80239.24844 209006.9195 202009.4374 304819.7942 217458.2134 386918.3559 227748.9714 263918.6168 237928.2468 56974.37043 383879.1568 189524.0263 284737.3576 170938.1797 299455.6629 647754.7517 466127.4423 174337.753 123728.509 35883.7286 55513.10483 357996.3805 401076.6552 367513.8895 220052.8234 206588.6989 196058.4145 209172.6956 205618.5564 161921.2401 162925.8287 163418.3004 280170.7095 214074.8081 118329.9531 225656.5063 222716.4767 214397.4713 224525.9741 193449.3906 100918.2503 400224.025 631537.7474 325221.3814 231986.5178 247831.1915 163726.7008 180712.9403 92134.22236 0 0 118471.7742 1148857.815 154467.9624 141712.4052 91399.95502 281042.6267 203964.0666 0 0 96602.7982 147444.7228 319798.0023 431783.1232 117808.9557 122270.8037 143260.0583 161411.2761 157404.4935 0 354.2015_170.1 - - - - - 354.2015 170.1 4 354.2173_176.4 61133.46107 0 219700.1662 84849.4044 170102.6647 175440.5366 479860.4013 168729.7085 608338.5264 0 155934.6798 214551.0396 286066.9863 0 217029.6077 89770.84662 0 119717.9127 0 101686.6858 0 0 429400.6559 388966.952 168350.7754 198458.4644 204136.3305 0 0 0 0 0 256503.3601 0 864293.3621 0 148676.1835 169151.5464 0 0 0 131601.8436 0 0 286141.2586 270445.2831 7639215.622 0 814123.3148 2798418.024 0 0 63915.00852 0 0 231620.067 0 0 0 201764.8765 0 0 26327.84503 186244.2493 0 0 172099.3946 706809.1411 0 0 0 0 2041.101806 0 0 0 0 341688.4286 73372.09548 192265.9534 14404.54691 0 0 0 0 0 50117.95287 0 0 0 0 403872.3469 26761.05145 0 0 0 4975417.348 285864.5687 130628.9511 0 76736.86386 0 146364.027 0 0 0 0 0 1778171.822 132224.6016 0 0 23942.21229 0 0 155863.9824 0 0 0 0 98021.91148 155270.3385 0 0 0 0 131317.6112 259865.6908 116139.8253 0 0 0 110876.3476 0 0 0 257187.4767 738507.1237 159946.3689 323198.8649 53454.41302 157551.5506 3045881.1 0 272749.458 2786957.643 144148.107 0 0 0 590402.1414 0 553349.2473 0 197239.9966 0 0 312140.8924 119361.2355 313315.6671 0 0 126175.6496 618482.1916 643819.8996 326782.848 101836.6546 83363.03892 85807.56906 0 329016.3099 920250.3894 0 232903.3155 253554.5372 0 108081.6993 249179.5052 158046.562 0 0 154153.2546 146423.7826 203416.5729 134755.0572 92278.61124 155082.7269 120450.296 0 1743766.955 0 354.2173_176.4 - - - - - 354.2173 176.4 4 354.2453_199.5 354231.4522 724785.674 521612.4959 583858.0764 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 659755.6338 676657.5849 718146.6104 418700.6785 530222.9163 559187.3299 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 0 678860.0064 739819.0477 518087.6046 451407.8457 586505.7357 516508.3653 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 680678.2386 538222.4689 520124.9503 544894.7023 514458.6157 487839.6726 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 584179.0477 586879.6147 576160.4788 0 354.2453_199.5 C12161 Myxalamid D M-H2O-H Unique NA 354.2453 199.5 4 354.2712_265.3 2236023.606 1854207.525 1752579.705 1685777.321 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 1439626.062 1492915.023 1257566.834 815351.992 1785551.369 1640461.012 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 1751252.92 1873429.031 754419.4679 853649.6302 1616924.103 1720674.851 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 1593157.537 1303434.224 917351.4194 1283771.499 1375630.261 1347541.304 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 0 0 0 0 0 0 0 0 0 0 0 0 1444949.724 1378579.856 1201909.094 1560389.879 354.2712_265.3 C12280 Methyl acetyl ricinoleate M_[-0] Unique NA 354.2712 265.3 2 354.2996_190.4 496107.6722 541532.5519 707557.0004 602744.9219 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 552846.0883 518316.3263 543141.2996 192227.0419 510130.1313 489859.8665 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 501553.5143 447500.2522 156272.7138 375981.6831 448210.5848 460093.7053 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 417863.8588 413671.5994 363333.6119 367190.0867 869726.3128 705551.6183 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 549804.446 626151.6459 423630.2898 807364.2887 354.2996_190.4 - - - - - 354.2996 190.4 4 354.7577_30.3 1837262.036 5434885.018 5286086.261 5381745.931 2329409.666 3628376.928 3125954.962 4750862.987 3864910.142 1979796.954 2539003.247 2915989.388 4837551.469 4420509.272 4491649.024 2221740.472 4118308.416 2945306.848 3605950.716 2392522.564 4404285.681 1684823.896 3740553.098 4773768.69 3659134.91 3256973.907 3692740.544 5126796.709 3188558.787 3735188.194 2048645.285 4291732.392 4345571.383 5469252.213 5702860.447 2610961.969 1881557.642 4335100.212 2198510.813 2839050.643 1315131.751 3256592.248 1078829.935 2019857.988 3602234.884 4107481.07 5164165.919 5592771.247 6243326.776 5136699.936 5711099.685 5288030.6 3114876.642 3656537.815 4594872.492 1753646.621 2090772.562 3246067.684 5008449.17 2494534.358 4681476.824 4132645.198 5376821.466 4404778.189 3718819.437 3269720.113 1574089.118 3494407.956 2445631.411 2890060.523 4240872.928 2531475.507 1233163.94 2004883.002 6723420.579 5062491.59 1316657.504 2830229.456 2394476.982 3718945.44 579645.6438 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2355013.682 354.8576_115.6 - - - - - 354.8576 115.6 4 354.8636_148.9 582539.7434 0 0 0 215145.2432 459844.7166 417735.4737 679913.6457 779986.3969 498832.9611 386549.0326 529396.218 753610.0139 619588.5005 741501.7774 406976.5462 422561.2268 635877.6099 356632.0407 478443.3002 521289.2851 271241.9689 495410.5262 765510.5224 639715.0392 190400.2178 474470.6168 731800.8781 820185.465 612571.909 499810.2061 298756.7014 326385.9153 615164.3549 972811.5631 587894.7414 509906.2503 195241.6659 426125.8399 595212.3077 414830.0509 100754.9525 734635.2118 782326.7994 700709.5303 591725.2464 219202.6334 193809.2657 0 248407.6153 226273.1363 288521.9075 498780.5002 520530.2238 376911.2953 492185.5887 567354.3267 768850.7504 317007.8175 509604.7537 298913.4348 395760.3524 445241.1467 878772.0974 1206592.91 617214.9309 375525.9122 280337.6958 500028.7297 645722.7656 421988.0088 666532.1959 822648.256 476295.5543 388294.3837 831932.8285 511825.5868 777855.0812 632547.7788 462386.3342 613287.5907 285791.5291 847924.0796 244441.3709 489242.0617 449320.1471 842985.5614 412652.0036 657415.4387 370209.2325 713658.3004 240233.1296 653627.5599 549977.6925 233926.3725 377100.5409 326334.9208 234732.0538 158775.3989 145686.4661 405113.3922 483988.4714 582199.4438 611481.9664 637278.3714 579565.5326 632066.8519 335305.9171 545196.423 338385.421 644622.7392 722565.3219 521949.6415 637881.3791 656775.3443 818567.1537 466739.1183 780099.5904 642232.6964 657949.8768 490257.0867 0 535006.9247 476280.3 491720.2967 337488.2388 627373.0529 569525.6202 278143.2812 745763.2965 955321.3153 846851.2155 656827.1496 356026.2294 637060.8222 911695.7037 440842.4341 264310.0836 587450.9416 586213.2766 1014833.183 752672.7325 244103.3273 285903.7577 325835.1973 211007.9451 178063.0657 99036.74014 451828.5641 268997.9445 452841.0881 216762.7559 495422.0743 344945.8103 525460.0567 653833.0456 542951.3055 366324.5712 648886.7346 533802.3981 609118.4379 448301.4442 521442.6984 635336.5939 504203.5446 417832.6212 576191.654 753385.2913 550571.2049 558458.5321 626894.1051 757473.5124 1106492.476 753307.3835 658727.9708 390804.4459 757405.8266 909958.2483 913291.7039 795867.9259 819347.7087 894221.7188 745343.9443 765660.1766 729417.3421 935035.4155 914720.8408 300296.1256 100392.1134 115497.6456 284359.5777 354.8636_148.9 C07557;C11058;C11059 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 M+Cl;M+Cl;M+Cl Multiple NA;NA;NA 354.8636 148.9 4;4;4 354.876_108.3 2211292.582 800742.0666 725737.3853 337760.3213 3182037.467 3021000.825 3563941.889 5298812.081 2999324.765 3082741.125 2470637.643 3115521.53 3831757.932 5071773.823 4328453.073 3552410.948 3489604.567 4568767.463 4104725.103 2957247.515 3030094.347 1989820.844 4040319.738 5985200.414 2061215.718 1715218.342 5835820.151 2644093.399 3340985.673 5551986.119 4119519.601 4039609.2 2784200.319 5934308.392 3690960.696 3956940.545 3224917.898 3638373.494 4385164.403 1320613.87 3358176.597 2895097.289 0 1925593.933 368081.7174 550464.2918 541492.9277 708565.0444 924635.5993 1089828.773 799954.6775 438929.3793 5204514.095 4558364.483 4582510.875 5525136.208 3834352.04 3968777.481 5870944.026 6423539.12 4073522.873 6535702.367 5402672.575 3473804.339 2020540.675 3352926.637 2235956.438 4012109.416 3332201.074 2485920.66 4125556.629 2393138.308 3601164.731 2394210.283 4785741.129 2994022.795 2451011.383 3638119.355 2831053.371 2174950.016 3366222.02 3458169.963 1693426.629 3038542.868 3483790.743 2075355.279 3033257.254 2298391.029 3118565.671 3337012.79 3385090.192 3696780.929 663422.2627 1583069.931 389309.8003 779043.3139 0 1076055.17 944819.3333 974967.7812 5677189.457 4344941.836 4295499.328 3090740.746 2954553.514 5238032.525 1441588.081 4706687.295 2995109.166 1813368.55 3147816.966 2002423.809 2666825.584 3409668.975 2687209.384 4152996.257 2761078.509 3715133.121 3578704.733 5022060.545 3164473.702 2343833.62 5918855.405 6580399.225 4158375.101 1335404.446 4676354.526 2903161.63 1877735.891 1736554.243 1962078.133 4068110.131 1798781.177 491852.9635 2045645.202 4764375.285 2469229.613 4864761.308 1939623.785 3723849.075 2106660.83 3646917.94 922386.2988 958543.5177 1044601.875 1295086.328 1273727.795 1040653.716 5108985.443 5184814.479 3393236.519 4444567.155 3008136.267 4436709.143 4058166.706 4244905.124 4705988.11 4171995.074 4435569.534 2475879.984 2474645.227 1790884.572 1992772.437 4340117.857 3225106.416 3688930.149 3633120.702 3550993.891 4698192.095 514904.4449 3284113.401 2836369.919 2954892.341 4112554.977 4802322.801 3640011.746 2027716.306 2810438.309 3893945.805 2417444.742 3758347.749 2475213.525 1552729.393 2550707.179 2289611.273 1954505.746 1101542.111 985622.6651 1030489.792 1258915.882 2925492.391 354.876_108.3 C18908 Chloraniformethan M+Na-2H Unique NA 354.876 108.3 4 354.9074_28.5 1462574.047 0 518819.7546 0 4586464.229 4319991.873 1461107.211 2256391.101 3398372.522 4854257.463 3119340.482 3024260.637 2289159.894 3152509.321 1749119.642 2651704.802 1812441.685 1194578.741 2289794.167 2293564.5 2512899.502 5499707.83 1951798.033 2400997.858 4301515.351 4373872.952 2684404.556 1896958.923 3526818.55 3641345.556 3277086.974 3219590.348 4066377.422 3095566.895 3536264.872 3899771.909 2974844.69 4099530.184 2461281.568 3004422.887 3210426.8 4314565.242 4206600.38 3823411.64 5300171.802 5413455.166 1546578.067 1564009.235 1159301.857 762127.5065 1882644.624 2093921.517 4118138.824 4086501.611 4004068.486 1781669.504 2082635.16 2934299.148 2877595.325 2880405.525 3512004.459 2234546.725 4225455.053 2443479.706 3078665.847 2241101.854 1890064.431 3017700.523 2554587.278 2686374.472 2328517.617 3453609.53 2137145.059 1573054.545 2887644.403 3847373.263 2972174.327 2229772.951 2654210.374 3874787.223 2001872.941 2935967.906 4227471.057 5333400.401 2903069.778 3741554.317 3971278.228 3410801.996 3166557.784 4915871.8 2479929.371 3069398.072 4161733.248 4616360.882 1245742.882 2050672.189 1504401.674 2269018.734 0 1533868.48 1275797.854 1247647.644 5074414.345 2201672.367 3964938.177 3301177.328 3462626.063 3426943.414 3559251.663 2724264.07 3103897.588 2565959.808 6852124.295 2646641.86 2288470.732 2173517.436 2771695.164 2959294.001 3897659.413 3606232.968 1125204.731 999026.2822 3593526.952 3070491.53 1919371.5 3298097.592 3501764.057 3331677.969 5164279.633 2738378.793 5322575.129 3799626.455 3776485.281 2552806.364 3792660.467 3287696.826 2392359.706 3153266.75 3597492.44 3744912.094 4212422.592 3734933.805 235928.1214 0 0 1721166.372 849386.8994 671234.1929 1544147.998 1266273.723 3956605.762 1753292.864 1845651.272 2090431.493 3399356.27 5319048.106 3172099.485 3786633.25 2562442.687 4088693.974 4882401.084 4451510.71 5030467.996 4313223.544 3610102.138 3850100.525 2636355.633 1217838.468 1743332.714 4121809.201 3128820.792 3649162.827 1833742.656 3719260.631 4123703.72 3721969.283 3798320.857 3417399.742 4064717.222 3061530.544 4978208.898 3551282.701 3120322.718 2193491.095 3341291.508 3591682.779 3474878.92 1467442.579 1241325.348 1515500.206 2134893.535 354.9074_28.5 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 354.9074 28.5 4;4;4;4 354.9227_71.2 6067230.955 2295206.516 1898398.793 1607597.623 8915830.382 9027402.982 7096077.502 6315852.824 7157134.717 5888699.015 6070299.871 4978696.733 4493938.895 6533351.828 5445357.681 5512444.861 4747566.26 4610431.098 5072100.782 5155651.893 5428753.177 8406927.961 4604293.766 6206777.105 7281250.645 7361477.658 5246139.337 5420459.789 5131151.753 6585931.385 5314916.156 5680115.871 6027709.833 6414029.661 6382668.843 6423539.03 5594721.065 5872677.033 4372948.312 3998941.6 4478560.109 5163638.664 5963624.402 6048402.729 6595316.159 7534249.545 1303414.673 1263098.295 1831721.85 1354566.596 543374.1049 344873.1199 5427122.258 5780455.591 7104918.729 5830059.965 6664712.21 6282343.675 6280394.054 6738608.988 6562656.129 5194159.553 8439223.237 5915600.685 6249255.414 5438825.245 5516820.965 6186060.862 5662818.72 6630526.535 5383224.21 6295026.737 5391079.856 5381849.622 6036980.722 6876355.456 5625242.646 5483787.612 6040140.957 5842160.097 6047520.857 6112530.766 6132724.23 6476770.916 6200885.724 5892779.898 5684300.271 6018466.851 6039294.768 6443368.248 6055507.004 5872340.851 6703273.624 6294491.569 443758.4347 476250.9786 987228.2644 978725.4894 718272.6302 591620.8242 5325697.228 5363529.395 6885937.731 6016768.811 6016793.476 6497249.825 6179511.376 6490459.587 6863838.136 6360323.399 5413332.959 5242758.365 7433564.353 4626499.987 4147268.652 5161806.382 6076172.435 6207570.831 6051195.289 6984819.404 5636640.349 5444828.25 6208750.431 6456675.567 5050360.576 5887769.158 6229598.781 6165806.01 6868949.607 4288332.097 6511699.44 5460818.823 6083853.344 5776033.248 7140637.053 6450761.905 6008558.589 6036030.788 7615510.953 6611671.059 6653199.412 6255052.387 1465759.882 654145.5151 777352.0894 1387885.307 1486667.232 1525709.469 5691886.365 5390327.022 7097800.56 5381461.561 5474633.407 6034524.946 7062355.778 6621290.752 6748200.671 6455940.677 5705318.624 6108206.346 8344759.658 7514923.721 8050310.722 7528450.233 7286407.134 6340874.124 5870546.007 5241296.514 5833375.422 5632804.822 4332390.917 5458090.802 4323012.752 5395103.857 5965308.371 5125315.464 5507190.475 5052100.047 3946865.231 5040947.328 6532107.185 5245622.804 6113209.063 6433326.479 6554716.102 5882262.213 6043268.934 871290.3861 702296.1365 1253280.775 5810183.518 354.9227_71.2 - - - - - 354.9227 71.2 4 354.9228_184.6 584195.2223 158246.4903 247563.8279 217623.7046 237784.5705 585946.3199 1090897.151 1429256.92 1564461.535 1447219.328 2396063.31 1699192.374 2212457.582 1776726.184 1713157.602 2222054.297 1587283.653 1750865.043 2371790.323 1762358.946 2287583.881 2415269.996 2259564.047 1770390.42 1578786.924 1532723.827 1644360.25 1516905.342 1627612.959 319733.6644 1581419.393 1650784.633 2648493.847 1566643.141 1526915.807 920703.7227 1506853.597 1603577.429 1654663.274 1606938.741 1562498.261 1506165.656 1435005.292 1471377.752 1447173.503 1391319.029 364287.1916 301256.0109 0 232469.0461 0 111006.9983 572655.9138 778351.2249 1635333.777 2205673.844 2543546.198 2666723.383 2724143.17 2859452.057 2835199.131 2812390.156 2712996.037 1709506.328 362822.8136 715564.3 1003175.847 1115464.929 1227841.194 1335582.564 1358438.484 1295403.845 1161623.575 1258934.13 1453801.276 1427133.662 1316138.896 1311701.419 1356075.35 1386428.497 1325754.477 1291460.538 1992846.798 1317548.058 1364004.296 1316873.236 1256646.442 1349045.468 1274672.147 1340397.69 1302129.429 1221311.35 1086978.649 1045826.677 543437.8084 545222.9425 380386.2025 449928.8275 529558.2507 633782.2414 0 0 459413.633 1088737.385 1576304.171 1772983.091 1864524.72 2100115.636 1813054.353 1812390.043 1883465.097 1693187.338 2083289.154 1790765.211 1831117.721 1704088.463 1633091.03 1714672.051 1775859.077 1877052.849 1322584.363 1462933.074 1799559.498 1633166.634 1457198.24 1681470.695 1675743.925 1356682.889 1353211.142 1333006.662 1197332.31 1330943.17 1333950.203 1328076.256 1452942.224 1265653.353 1500398.51 1300717.597 1298918.216 1238572.918 1134955.777 1938980.796 936339.3726 0 767140.079 1043809.342 0 923438.2228 1278608.499 0 1109667.789 860530.3101 1063964.712 1402364.072 1490683.301 1390838.167 484209.6424 1459416.954 1547367.869 1470634.396 1405815.858 1538504.179 1352975.559 1335508.301 1708311.576 1447195.858 1472169.802 1318129.668 1178963.636 1886539.536 1914404.74 1720464.764 1773427.067 1698966.777 1870374.035 1703173.606 1846226.494 1650279.211 1671774.896 1868994.011 1635042.55 1687496.12 1716045.005 1374045.382 1501558.902 1336346.213 1540994.898 0 988841.4581 1093267.488 1525424.453 354.9228_184.6 - - - - - 354.9228 184.6 4 354.9305_27.4 2517010.701 926381.9256 1080675.55 2575820.748 3705802.974 3368645.757 3250997.73 8086933.197 3561120.331 3110073.062 4802767.596 2918049.204 22450791.54 3572155.685 6831940.128 5973135.149 10964009.74 5633362.224 5479462.188 2927287.736 4149736.691 6128601.238 3263361.574 2615595.81 2023477.409 2047590.554 2733707.89 9331801.152 3270383.775 2270470.419 4010246.461 3102888.292 10486556.49 3311283.108 3320557.375 2581365.352 2751194.185 2368971.727 3083756.924 2027929.701 3736449.603 4816225.387 3784864.131 3693365.395 2525376.239 2038612.737 2162436.898 1228405.24 1342991.875 3983576.015 4184983.813 3835689.917 0 4550587.738 2927357.376 3664359.689 5012217.879 2584531.892 8635388.472 2153010.445 4469596.657 2279331.325 3366724.72 4849527.956 446874.7403 3335016.069 1759217.85 2863268.623 2537368.136 5068302.431 2772220.177 1542138.623 2514841.177 0 1947864.419 3605414.505 3597074.289 4586281.295 12309536.74 2195591.039 6881858.279 4355866.022 11105727.29 3417907.194 2362199.396 17273364.18 5511448.539 2051674.094 3911637.907 2223390.862 5607970.034 4412561.507 684149.9624 1788872.762 2294765.681 6330720.092 766561.9462 1375633.309 0 0 2482091.787 0 4082620.108 3898912.072 4150612.438 5939836.281 956916.4358 1794601.695 3155144.568 2678210.275 6620783.707 1889772.222 4836062.026 7488660.161 6606628.887 3229252.14 4869280.971 2395997.5 2224752.654 2763831.776 2323282.84 3236725.26 4661240.675 7568416.089 11921446.83 6389860.486 1495300.023 2542414.803 6453466.084 15348353.28 6309841.612 11335091.31 9245930.372 10515324.35 1931959.353 1315382.022 2093972.698 2105765.062 3708017.466 2450117.133 1443563.498 35568.67736 2745012.526 1567048.828 0 2159804.017 3145382.329 5775867.601 2520871.212 1763375.527 10480385.96 2007822.628 3926643.69 2756379.747 6120389.706 2165495.545 11868395.47 3795472.735 4516243.134 1734008.205 7341188.164 3586777.98 14747531.64 3828092.206 0 4332062.716 3908128.439 2640746.011 1612965.58 9260406.24 11021695.38 2076675.164 1746169.954 4251041.615 8586408.095 6219664.079 4066873.124 2388921.564 7208565.254 3193120.281 2053213.426 2265906.435 2552066.204 238074.3589 7024458.743 197382.9797 1091320.066 5507099.133 1867831.316 3340758.585 2263128.615 354.9305_27.4 - - - - - 354.9305 27.4 4 354.9387_28.7 3762341.078 2165809.313 1412637.615 1579508.864 3851182.881 3022774.782 1514471.383 0 2110681.654 7842883.62 2436590.813 2706212.212 1306318.381 2441701.834 2732143.962 1678063.016 2866143.135 2771655.023 2278989.489 2593177.451 5919633.519 2653733.174 2104081.124 2619790.769 4119811.604 2717752.382 2376191.509 1740610.274 2547613.76 2300696.059 2555584.105 5245584.844 3265321.395 2303813.566 3483238.558 0 4640481.415 655513.7605 3184526.107 2682318.738 3170706.045 4319860.842 2088682.03 2378557.833 3901328.116 2799962 1908600.571 1542846.368 0 1837719.12 5274562.946 5410958.364 2571643.289 1691501.806 3539700.806 2903245.578 0 2546886.391 1692749.265 2492536.513 2218898.852 1073790.953 4059900.51 1152036.166 466444.1585 1635421.096 0 1650643.51 3710262.995 8268189.079 2404694.677 3711445.468 2394222.086 1510747.57 0 0 3101988.478 2337940.724 2831033.155 3635902.525 4955492.862 3255953.168 4298127.96 2513883.836 4153828.732 2812859.415 0 1432286.297 4139896.653 2149218.362 2554520.879 3091273.865 2919292.708 3647636.811 5432050.937 4559065.928 1450021.382 981815.0947 2635896.561 1843961.767 1784407.503 2060886.578 2203408.069 1862208.606 0 3508141.236 3766129.347 4748341.289 0 0 1847561.141 0 4482850.031 3580489.152 3161107.984 2785783.918 2389733.264 5189106.425 2446740.652 0 1815909.834 3516868.432 5948102.767 1937412.435 4324969.464 2743636.471 4314485.217 4500826.136 2053771.288 3333826.317 3118949.652 2630946.339 1547152.026 3639412.039 5279134.715 5288879.533 4139686.485 2096458.59 3564583.77 3702092.95 3174877.731 2391412.502 2134108.181 2115811.549 1062346.319 0 0 4299934.415 1263895.678 2353338.245 2236322.261 3388260.702 4159580.663 1971266.831 4717067.747 4449363.899 4287439.558 2406264.14 2115206.566 2981718.932 5221133.985 2663526.625 1887965.439 2893293.431 5831610.799 4957458.972 3749334.862 3071482.606 2844919.248 2709939.781 4150031.806 4643295.265 2982321.133 4094455.614 1781548.527 3152782.136 3578122.633 1441338.086 5608438.168 3562261.691 3127124.979 2966656.388 3194100.283 761283.5475 4156199.793 3010672.003 3326034.48 1129842.042 1022262.267 2240571.23 3770698.929 354.9387_28.7 C11323;C12347 Chromotropic acid;45-Dihydroxynaphthalene-27-disulfonic acid;Deoxyribose triphosphate M+Cl;M-H2O-H Multiple NA;NA 354.9387 28.7 4;4 354.9833_20.9 752973.0358 981204.9807 1060600.571 450293.5777 821471.8128 798487.7089 744967.7609 875508.23 918838.8712 949438.0557 867656.4343 688824.0513 701046.7531 858203.2588 831187.2833 762462.754 748864.0187 762699.0631 832745.624 773504.7224 864017.5992 922899.5708 723119.7272 862526.2533 886902.2259 748258.2229 747808.7484 874878.4785 1471019.31 993953.8966 902288.7085 842362.0233 895494.6192 900422.1915 983712.212 747480.0676 851217.9297 1267478.823 830540.4785 786861.0582 914714.0189 843507.0261 932591.0856 835913.465 838082.0678 914855.3171 86649.21736 144363.8546 1636060.5 756390.2168 722653.5492 680079.8686 514708.04 530012.2051 741049.2656 638401.5699 732073.4515 653056.8581 739742.0309 610631.0806 626810.9071 687062.4058 816979.2377 761112.4932 798592.2437 830766.4492 800965.1383 764262.4472 808865.0531 856925.9339 754688.9534 996492.1073 984114.5248 996168.2377 871497.4104 906691.4912 830361.4226 733282.0842 846404.7233 763363.6523 878877.0102 873805.4553 828668.5025 981652.8884 775078.326 805775.7772 903364.4328 965269.7901 802644.4059 814439.099 886382.1379 825252.3231 838429.3401 883223.4614 1545087.739 1015061.136 2010809.164 1615794.121 1192896.783 723868.4515 770275.1415 692995.4197 821778.7656 978568.3421 871575.7765 830055.1777 879672.5305 865359.2223 855301.9603 659651.6071 839143.7766 705338.2851 858006.4898 537618.5459 750508.0668 815619.3377 619111.8142 560098.4293 768215.0076 740498.548 999347.1316 768878.9971 795144.6698 1034162.705 842771.9857 773805.9323 737129.753 905071.9259 866456.2126 734862.3638 845202.7505 787477.6047 857579.5605 857710.0954 632978.8751 801023.4338 806017.4302 867687.8774 864274.0988 858245.4819 764581.0031 752933.5881 1728957.429 943954.2285 1336256.163 717532.4579 1403651.893 761815.8775 1023065.554 641323.2303 808871.3818 657752.8951 682762.0987 721745.3304 782400.5049 955735.2249 891456.7206 768715.7102 789035.1541 584419.5472 977836.904 808961.5695 862699.1902 838427.9434 814538.6494 732307.7325 741512.256 650178.3953 719521.0173 824133.9863 797109.3253 728993.8888 710110.8025 807071.109 849661.2153 772789.9785 812208.9591 784515.9599 698530.0707 1089173.761 876887.7701 925397.6695 824411.8277 828195.9131 970645.9392 838956.7281 820559.3895 2200220.864 897053.1038 729310.6532 762864.9027 354.9833_20.9 - - - - - 354.9833 20.9 4 354.9918_32.7 7469603.67 10122219.55 10301871.31 10525689.99 1007288.231 0 1427156.246 1178040.792 1176099.558 0 0 0 0 0 0 0 0 0 0 0 0 0 931212.493 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9447110.8 7645997.274 8180504.705 9872541.339 8257241.277 8369650.943 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 7746734.032 7205999.046 6615103.88 9248803.109 8863634.582 7471086.953 865329.819 0 498035.8866 0 0 0 0 0 0 972735.0492 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8532213.173 8049465.793 8825594.339 8654088.697 7455021.296 8675208.656 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7139618.842 6549601.753 7485380.44 7562696.432 354.9918_32.7 - - - - - 354.9918 32.7 4 355.0065_25.7 0 5518614.799 4721564.746 4279964.543 13834.16202 45544.26255 35590.71419 44225.65286 64227.18986 67704.21688 41210.92623 80225.93152 26133.48503 42692.52157 163349.6242 66093.14697 98427.51806 35256.87288 69000.99361 74043.90137 52353.35584 584786.3196 68506.19763 338320.8033 17048.30487 55231.75335 111204.6276 101450.3686 216933.8195 199712.1778 142683.9588 210484.7163 118742.3328 250966.3385 86171.6071 222950.0714 599543.6285 719517.3085 50941.06749 57321.11758 119447.3345 791593.2657 79984.24565 68525.23801 58041.85938 181673.0692 4357488.587 3342638.434 3295188.541 1714962.807 3003110.25 3902456.74 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 3139706.61 1531153.932 2170500.862 2117424.564 0 2101939.882 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 2324267.072 2042542.807 1731971.628 3222215.424 447148.7314 362771.4769 22129.82893 32557.45071 0 17589.26335 63360.41025 0 0 0 0 0 0 0 0 0 0 0 0 0 271789.956 65165.61878 51704.95005 0 0 0 294379.4287 312384.9005 0 0 0 366903.1161 145181.6985 0 0 0 0 504167.1184 0 0 0 3450223.289 402844.1398 1307596.855 0 355.0065_25.7 C19020 Azothoate M-H Unique NA 355.0065 25.7 3 355.009_192 0 0 0 0 623429.834 901434.0583 470989.2976 504935.2386 462161.8682 391245.4814 520157.6625 470884.3565 531844.6236 407355.5516 598248.9993 917852.5363 286313.9566 375670.6569 521043.934 542481.2568 651812.9777 701116.0705 272413.1496 703691.0239 237150.6325 321871.592 810382.7188 750594.218 584066.8218 1463745.391 707311.2643 754931.1745 242583.7428 659996.096 613144.2267 1085412.847 612369.7702 867090.8073 620292.5978 658424.7283 1011743.702 378326.722 581955.6258 890881.7446 398827.8231 432138.6181 0 0 0 0 0 0 411805.1192 874228.7139 420644.9289 831117.768 739071.8693 746569.4474 118748.6575 828677.7188 667118.0276 1023255.797 1132768.091 598868.7452 554811.3343 719449.21 597072.4558 845522.8535 997864.3535 491353.691 419040.3869 290867.2374 457694.1011 375149.6683 405029.0227 459609.0182 311752.8728 736453.8785 898160.3203 842853.2187 966587.0329 473677.6509 317030.7832 148010.3296 649235.4118 318803.0403 346579.8208 800840.6018 763186.0193 649522.2658 677029.5773 490752.8825 443740.0054 379949.4886 128220.9778 0 0 0 30430.00413 623326.6665 364395.6402 681575.493 1021520.824 1238178.322 1048117.131 841468.8113 789195.0912 1066751.601 1012121.948 585249.3448 641856.5514 656367.2781 817600.8894 622322.3072 552196.4966 815669.7968 397668.1741 691597.6723 533352.857 588240.2439 239114.0016 282380.8 745751.6265 451246.6245 684064.8816 551955.2056 118977.8643 744842.6746 944917.6319 508454.7641 286455.5965 732822.1013 1177253.307 930314.3656 605369.9911 766528.653 710574.0028 790642.0722 819564.4855 862773.1599 98260.10893 280194.2678 0 332430.7045 714077.1194 470362.9185 637716.1504 626323.0661 612765.8406 652606.1945 1120641.915 817773.7989 762467.9211 491672.9525 696881.1548 682926.5425 1483045.176 1721490.555 635160.8248 428006.446 650767.6713 409397.712 337536.93 454737.6867 686086.5872 593520.4903 702140.8816 147335.5069 85123.64882 664368.534 691810.1535 402659.6354 587640.3173 747590.7246 252798.29 956750.6442 649936.7917 465194.0103 484529.9578 196893.4524 910154.7145 674621.5125 544446.763 639996.1407 990631.0819 166484.5009 250051.1377 559022.8183 657235.5072 693352.7409 1118797.411 355.009_192 C19020 Azothoate M-H Unique NA 355.009 192 3 355.0311_52 989619.3993 99927.50086 640643.0386 584988.5756 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122017.4393 43791.03865 1596409.435 167906.038 0 0 94123.61317 0 53228.53173 0 106571.1311 67773.78166 583300.8339 65126.10221 0 1033455.204 2815646.264 0 1806752.482 4623426.731 0 0 630325.4672 50679.25537 0 0 718004.6561 635920.7728 145197.3917 180363.0575 747485.1878 762967.5858 163875.2958 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4552206.702 0 0 0 1808472.418 0 0 0 0 628723.6581 683976.4095 0 0 426546.8451 429985.1834 0 0 0 0 2402948.472 0 0 0 0 0 0 0 0 0 0 0 0 0 0 805564.849 0 0 0 0 0 0 0 0 0 0 1681490.125 0 0 0 0 0 0 0 0 0 0 0 360862.1794 352352.8014 0 0 552648.18 560751.3147 0 0 0 0 0 0 0 76595.5369 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4651111.061 0 0 66139.03771 0 0 0 0 0 0 0 611172.8708 564261.6965 498572.568 908615.0233 355.0311_52 C00455 Nicotinamide D-ribonucleotide;NMN;Nicotinamide mononucleotide;Nicotinamide ribonucleotide;Nicotinamide nucleotide;beta-Nicotinamide D-ribonucleotide;beta-Nicotinamide ribonucleotide;beta-Nicotinamide mononucleotide M+Na-2H Unique InChIKey=DAYLJWODMCOQEW-TURQNECASA-N 355.0311 52 4 355.0336_138.9 3129825.367 611055.1714 622005.1258 579806.2166 853046.8002 821735.0393 772194.6135 2427614.824 878877.9184 1176360.69 526819.872 686121.7496 2043453.79 1745667.671 544282.885 767133.8653 920026.6058 751289.8902 2414975.256 562942.4516 756773.4466 78003.66706 1148708.519 771796.0861 763249.5986 791881.7399 824830.9921 1575902.424 478876.1459 975757.6423 279404.2555 1483274.091 239993.096 1007748.292 341568.0625 0 149505.9984 0 0 0 0 0 1237614.78 3572505.512 687646.2547 666892.3956 530699.2825 529945.6092 583876.6355 1879724.497 816783.6941 840763.1679 599215.3572 540296.4986 2251188.669 2181617.314 1843678.084 1494224.871 1265953.034 65479.8966 1045890.54 948385.403 1604386.693 0 395204.7681 0 382484.8164 2400676.46 0 0 822927.8107 0 409338.6051 418046.556 414811.593 0 808584.9427 0 0 2927105.871 0 0 0 0 242072.5921 0 0 135854.7664 2198972.737 0 0 0 406366.4637 429037.1249 648574.2548 647770.4611 1501967.099 927964.5334 812919.2322 788384.3875 540378.1571 542184.9983 1080606.746 482538.645 0 0 592189.9937 0 0 1170102.848 0 572877.3852 0 185201.6632 704177.9469 2746044.717 0 222381.4072 801214.9531 0 465335.7893 460386.24 2746507.72 2830264.443 1967597.065 2327909.106 0 1862643.171 1895586.138 331301.0517 0 312568.0274 1414826.871 0 295562.795 0 0 506985.8047 938820.5271 1473771.081 431116.0763 410658.9136 666115.0427 689421.3018 853535.296 995461.074 611232.8241 610990.6868 425596.0967 435508.306 2187518.516 1269201.744 1703781.388 898014.8966 1242319.524 549476.9485 1019165.13 1058145.142 2314740.317 240833.6025 1737367.726 0 0 1894967.32 1509028.693 2669303.583 691511.7442 433356.7308 372091.0244 0 0 3058841.621 1445233.242 103411.2036 1060086.775 0 0 726663.3587 243227.9951 718035.7463 0 0 0 0 0 396263.0306 332030.9164 559037.288 548940.5283 897376.9058 92544.04855 355.0336_138.9 C14838 Y 23684;2-(4-Chlorophenyl)-56-dihydro-1benzothepino54-cpyridazin-3(2H)-one-7-oxide M-H Unique NA 355.0336 138.9 2 355.086_19.9 71289.12976 0 0 0 886209.6689 770226.5424 82516.57588 60407.96969 2175037.607 195840.1371 287595.4201 681562.9211 358636.3757 320871.5436 49213.04844 328051.9273 471992.0466 0 355208.393 0 381809.3063 225021.7257 106914.656 130332.5611 867635.6163 736587.5244 133536.053 432667.128 98785.65338 295638.8892 109575.6054 266344.3632 697032.8556 215982.8572 222655.2993 627631.9838 539785.4979 170879.3075 85188.87441 214826.6327 63967.1591 481091.8127 443451.5439 201062.6621 759805.5746 783144.8664 0 0 0 2051771.965 0 0 169492.559 129245.1119 304996.9094 132058.2826 199915.3204 179294.1861 318903.5477 571431.7372 776890.925 226151.8157 258411.0439 136451.5286 150495.1469 0 0 200241.4373 421366.8676 380650.5587 119122.8581 516621.0258 128086.1339 188337.6186 747651.8475 532226.3272 210067.7702 130974.5202 267452.2803 500868.5874 284800.9899 186591.1907 446607.9924 946921.9499 170098.1264 881856.6711 477786.2032 267905.2206 155739.097 422006.4741 160344.264 734274.4631 451425.6297 674279.3701 139664.9338 0 279994.6076 0 0 0 158813.6998 167911.3453 506057.4151 241455.7879 330410.6009 156976.3761 223167.7001 201356.3971 209801.1516 2867123.834 374288.398 151016.7376 648330.3046 273016.8628 246137.9422 211326.4336 246825.2496 295626.6253 314664.2249 291145.3606 173411.8441 151514.6276 209951.5638 249836.5535 752654.6982 447306.3978 218527.3554 565643.8576 734383.9461 475032.2157 371598.3135 265286.4389 556480.1837 191458.7624 568290.603 199666.4264 195421.7423 216761.4138 218583.1863 297808.6224 392291.9772 403280.4829 185481.6608 0 492915.72 0 0 0 0 0 294023.661 0 0 94259.13006 501454.4826 313353.8982 218377.2494 155426.5222 236344.6256 693059.7171 344257.6801 496927.5553 901673.1217 341530.9067 28007.94542 538226.5036 49447.12215 0 0 372241.2706 605181.1937 59493.82085 0 798501.4362 385654.3886 1041206.34 494520.8677 150928.5025 718164.9008 600328.3991 381199.993 588513.6075 350157.9803 1434723.676 329587.8706 630326.0596 412990.9748 0 0 0 542393.4001 355.086_19.9 C09329;C09430;C17083 Alangimarine;Fagaridine;Worenine M+Cl;M+Na-2H;M+Na-2H Multiple NA;NA;NA 355.086 19.9 4;4;4 355.1564_252.5 13863188.09 4481389.084 2647035.57 2485330.835 304321.6944 378880.2225 788896.7759 674537.4591 958429.2932 952793.1252 901053.2676 884793.8404 1179064.736 830730.8338 896391.2752 616144.2852 741003.7347 853142.1031 709307.9035 816892.8326 916399.4287 523633.1066 714538.8189 905031.6183 965081.8622 1252092.964 711935.2254 693495.0201 512361.8917 1332831.827 717439.8592 703595.6923 741375.1695 643034.2584 745736.1652 984217.4802 684450.3587 819763.9787 600731.4228 554734.0443 748021.0123 706418.8209 589546.1536 653049.3585 1736858.714 1194636.785 6444839.357 5458870.746 1997965.041 0 2243632.819 3540073.252 0 0 0 893066.2281 1009813.336 957725.1037 830623.898 981341.0414 186355.4403 402839.4373 1483678.955 914428.7759 795432.6994 578939.8597 1842134.467 2480723.616 439608.1562 899921.6028 934382.4025 672762.2269 5441887.663 2384262.027 1594545.143 595467.2727 711968.5564 2337852.514 408201.0018 1364207.146 518326.1798 800896.2485 755683.4341 436205.5229 423087.2278 638551.9676 713864.4103 842474.164 1048061.128 138801.6943 554557.858 639713.8855 3056998.358 2352818.913 10249914.65 8700635.338 1621719.638 1695065.521 5550636.408 2810025.065 0 0 0 750703.3296 1412055.642 1249940.937 879202.388 453786.9954 507191.6081 916393.7435 0 344406.717 621844.4568 929589.2956 455279.4361 1042742.64 240762.6957 416023.9255 557773.3806 581823.6132 2413536.928 2567064.699 524372.1264 808284.8649 1215257.48 517733.4245 1022445.115 1967115.184 995153.2279 1019015.659 298224.9853 1408634.081 939504.9683 486167.8058 580546.3965 1269916.042 1133530.565 1262076.574 713205.7578 749929.2714 2713841.585 4020000.561 6659164.996 7300714.216 6237685.126 837298.2323 2772466.884 1634528.815 0 0 0 0 1163015.577 453161.7954 0 0 1238044.944 1553863.026 1342545.421 925604.9925 576402.2755 849156.3705 1854097.215 3919300.248 630241.7754 1529607.974 440335.6372 2444871.014 2411735.891 4431203.049 323754.5758 306135.683 478953.246 357364.1934 1185940.183 0 390179.6033 1277212.323 527947.9944 0 556470.9612 849276.4743 0 1240295.622 379235.7766 1561317.921 1619037.113 6721713.245 6070457.021 4395396.039 4813609.399 355.1564_252.5 C09308;C10460;C10554;C10638 Rutamarin;Gingerenone A;Denudatin B;Kadsurenone M-H;M-H;M-H;M-H Multiple InChIKey=AWMHMGFGCLBSAY-UHFFFAOYNA-N;InChIKey=FWDXZNKYDTXGOT-GQCTYLIASA-N;NA;NA 355.1564 252.5 3;3;3;3 355.1658_179.4 190193.2532 305500.0791 0 0 0 0 478567.7727 422830.3486 325313.7955 292602.0338 455909.5365 389449.594 608588.1105 356498.2255 301093.5647 427485.5689 299872.5659 450336.6173 649779.271 326101.0754 581510.3612 145782.3475 681794.7427 667171.3543 0 0 521525.4386 780027.9502 398501.3632 336261.189 659938.518 645711.5859 572998.0327 626607.5913 733209.2765 356240.4205 249715.8601 578651.543 399797.7536 308396.5932 45641.38358 43196.35304 0 0 0 0 266474.2633 0 0 403160.4386 0 0 0 187460.9775 754070.7252 331133.2174 241230.1561 209948.1998 224880.6824 229968.163 263328.4543 221255.4095 199404.2751 304719.5836 241511.8434 322920.6982 329040.6249 334839.9617 336005.6135 254714.4849 506525.6277 233077.111 184936.7904 208518.5807 274233.8064 458998.8885 224505.7104 383774.9338 289784.0458 261972.7705 374796.5836 307947.0725 1837317.71 1145450.292 217578.4022 273832.1525 237322.3811 282736.7711 276501.7661 309678.3394 261760.3338 271598.8182 206393.3996 164508.9611 214587.8933 339196.0329 436132.1114 683643.8896 0 0 46753.03227 52185.71495 241143.2784 424197.4791 703912.0213 413264.0999 933845.8316 315887.5062 210970.4019 465194.1903 241966.6675 189106.653 95283.63324 334139.2976 352261.0803 427613.2197 267917.2673 176951.4317 300760.7412 205833.8504 0 22056.77668 439264.6568 316582.0903 342864.9348 312766.693 528473.5677 250289.0366 948713.1809 162065.4238 304227.6426 1032908.928 274418.3093 263643.2278 177809.1287 387882.8905 471658.5169 730246.6286 334387.2774 273537.7404 0 0 0 0 670068.8037 308433.0938 268381.5094 184996.6462 182057.4568 175549.6091 482330.1295 296077.8904 392025.8619 1668674.336 256031.0596 278266.1225 180935.3709 226357.9561 535403.6639 247072.3863 315370.2613 201016.079 181986.9042 453905.456 316597.1752 429697.4234 322187.8397 139019.3978 135371.6806 139164.5059 202992.8015 254568.4701 360627.4733 148662.581 286472.2352 309983.2485 219089.5419 297683.0861 265116.5774 403293.7554 324301.4141 296374.6114 218366.0029 413252.6738 492861.4742 97688.11016 105501.9307 178396.9801 0 695422.6117 1041765.352 355.1658_179.4 C12574 Pheniramine maleate M-H Unique NA 355.1658 179.4 3 355.1813_175.5 0 561723.4125 187281.6945 187823.0812 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297408.527 347936.6253 481812.4747 253006.3467 336436.0907 451638.6049 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 492858.12 421457.2144 229003.9116 649247.7359 329440.039 338872.2611 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 442938.1968 347347.6614 414819.6193 339321.7902 300053.1909 233904.8425 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400118.7326 0 617944.7279 0 355.1813_175.5 C09251;C09256;C11691;C11783;C11809 Vincamine;Yohimbine;Stemmadenine;Minovincinine;17-O-Acetylnorajmaline M_[+1];M_[+1];M_[+1];M_[+1];M_[+1] Multiple NA;InChIKey=BLGXFZZNTVWLAY-SCYLSFHTSA-N;NA;NA;NA 355.1813 175.5 2;2;2;2;2 355.1895_119.7 0 789049.7344 369585.2031 439200.1616 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 82584.58105 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 436116.9332 412349.8757 810095.4959 627161.4615 562334.6128 459501.3976 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 410743.3869 385944.4077 604161.1977 666566.8161 532737.8219 495903.8444 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395612.6192 385414.0582 604191.8304 675892.9255 413584.2061 455220.9883 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416091.9802 448907.8493 687792.1415 0 355.1895_119.7 C15267 (17Z)-311-Dioxopregna-417(20)-dien-21-oic acid methyl ester M-H Unique NA 355.1895 119.7 3 355.1944_172.3 0 0 0 0 0 63261.27653 130645.4784 288376.5015 0 0 0 0 199098.6639 0 26806.63147 58525.71412 0 198664.168 0 0 204997.8965 0 0 313236.036 51022.47503 31480.24946 48437.09193 120293.5039 94787.62354 102978.6227 609513.3645 320387.9618 98237.92772 225857.9453 134086.4024 94290.12135 99832.55407 65238.54241 20405.47211 0 0 0 0 0 0 73459.45184 0 0 0 0 110881.856 0 0 0 0 67058.25497 0 268764.807 0 132736.4572 0 0 76149.12307 145372.3332 0 0 135838.0774 166114.951 98845.33843 0 184388.5051 439021.3399 66726.72361 149534.7939 43416.64436 81955.93152 0 61551.72392 0 0 96845.38334 130797.3651 81025.19124 93189.71546 0 46239.07239 116752.9668 320478.7647 333030.7484 0 0 106795.8104 125954.9436 188912.1062 0 0 0 0 0 0 0 0 114627.6257 0 0 0 30935.25007 0 0 245354.8936 425175.077 0 124219.2095 79411.80236 0 85209.37431 0 0 0 0 0 0 130795.5853 0 0 0 107134.6752 0 105196.0155 150052.3825 0 142652.9872 69852.0994 169672.204 284756.9772 55286.53247 101065.5467 0 104605.081 179044.6069 211268.184 0 173287.8348 81237.55077 469269.15 0 0 0 0 0 0 0 0 62692.9099 0 293082.3687 0 170508.3588 86141.60393 0 0 0 281540.1001 134969.2461 87671.31756 0 50667.75857 81336.39456 0 0 0 412654.7186 195678.26 399091.7151 0 0 0 72240.45494 0 0 0 0 149575.2506 50821.11292 116879.6563 0 0 0 0 0 0 355.1944_172.3 C15267 (17Z)-311-Dioxopregna-417(20)-dien-21-oic acid methyl ester M-H Unique NA 355.1944 172.3 3 355.2029_182.2 0 15776891.99 12056938.72 11814483.95 0 0 0 0 0 0 0 0 1041608.187 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1107645.592 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10674876.63 11568512.47 21210301.08 10859291.86 13264142.26 13118098.35 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 11383068.98 12808061.04 12872799.99 14617929.7 14234235.88 14419531.59 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 9834718.052 10999392.89 14197787.92 16177284.03 14940844.18 14682242.44 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1770915.658 0 0 0 0 0 0 0 0 0 1796417.792 0 0 0 0 0 0 0 0 0 0 0 0 0 13135962.3 15679990.4 18841492.35 0 355.2029_182.2 C06497 WIN I(S);WIN 52084 (S);5-(7-(4-(4-Methyl-45-dihydrooxazol-2-yl)phenoxy)heptyl)-3-methylisoxazole M-H Unique NA 355.2029 182.2 2 355.2291_198.7 0 0 0 0 0 656061.8638 730386.805 831308.9566 1101076.001 920815.8658 904977.2336 900855.3934 863894.8377 827029.0673 904287.064 887018.4956 1029704.396 1064230.07 1018411.713 1084903.857 1295847.113 1184224.357 1180304.211 1326080.995 1323623.63 1428028.151 1416331.639 1331983.698 1358938.006 1477705.815 1390681.4 1419130.672 1429445.082 1322460.195 1572888.383 1586207.268 1551879.981 1549769.133 1442998.505 1514393.477 1607620.821 1547496.93 1401898.695 1481582.756 1572775.081 1589773.401 1235954.454 958803.8507 656497.8764 625015.1941 554449.7223 613089.6264 843341.589 922386.0915 954709.4586 976237.6771 1002181.743 1067855.137 1073531.178 1110544.129 1094487.092 1549382.672 2237570.285 1236969.277 943229.969 1118955.76 1108450.015 1180040.077 1252486.527 1218473.443 1256293.119 1304826.058 1265546.948 1331101.505 1319906.69 1303619.371 1485530.246 1327641.961 1235348.142 1335771.579 1325817.741 1335959.884 1344729.501 1405149.579 1438208.723 1453872.301 1452192.931 1495423.188 1619068.107 1471496.967 1545338.112 1449686.144 1411128.917 1462620.338 1084271.047 926153.9584 828352.5971 444958.8629 383077.5909 429710.7555 778976.1843 940621.2498 932257.3225 1185174.414 1069417.136 1099686.079 1222919.153 1244183.549 1338793.263 1152746.396 1129254.744 1259838.614 1086799.815 1100724.069 1118883.73 1401411.745 1485446.967 1443667.458 1390510.906 1407629.737 1459388.218 1513728.354 1485133.048 1489178.827 1414784.867 1402648.242 1445068.725 1457929.777 1443728.892 1297967.937 1302864.207 1424990.4 1494001.943 1589685.158 1495466.776 1560134.248 1488548.86 1609996.081 1445975.324 1620656.866 1592583.573 1531454.426 1132663.099 773567.8451 654228.9178 512388.7292 485222.0342 394953.4338 844193.795 991918.6649 1008629.016 1121328.141 1624788.172 1467815.749 1372257.992 1290436.781 1416900.144 1319053.258 1247589.401 1269582.722 1266662.83 1186413.075 1291740.436 1206233.932 1363893.684 1328628.714 1397802.852 1446691.237 1436938.425 1263196.433 1244497.75 1305131.992 1363926.091 1355546.168 1409605.569 1370912.797 1464631.296 1567840.991 1654632 1439321.536 1561726.923 1669307.766 1447950.405 1364603.991 1348527.054 1432743.75 1524657.754 1268007.583 786330.9619 550335.2508 0 355.2291_198.7 C12859;C14503 Estradiol valerate;16-Dehydropregnenolone acetate;3beta-Acetyloxy-pregna-516-dien-20-one M-H;M-H Multiple NA;NA 355.2291 198.7 3;3 355.2473_188.4 0 0 0 557938.7519 0 309772.9026 253646.9849 0 0 277252.4569 353568.3585 193336.3833 142335.1451 256775.8764 271116.9414 245030.3575 201350.3576 243379.9158 284280.6277 104864.3958 0 182546.5268 204796.4977 120612.7297 204418.7965 166247.8186 456357.4003 201996.2641 182465.8098 721323.4591 129127.5242 162546.4152 237728.0213 129955.4697 241928.0311 469404.9494 184144.5195 0 198952.3468 257992.081 189305.13 378813.8846 0 236486.2734 253169.6646 155327.8612 0 285700.6683 430002.4409 497977.4686 0 0 0 0 0 169525.7558 0 248014.0261 392051.2791 216895.5047 293284.6581 357028.5938 0 0 172853.3881 0 201391.2747 381964.1249 0 319162.8035 137879.9294 208871.1387 54098.18713 172356.1779 98593.01654 259224.1487 190648.4824 305881.0793 292149.0069 127440.8802 0 0 278548.922 168461.0424 0 0 283671.928 182820.1628 154741.6529 0 291332.3612 83747.86405 277666.7125 104650.0382 0 0 618164.7553 358277.5431 0 0 215167.6624 0 0 0 0 407899.9739 0 0 0 387308.0913 0 0 234601.8425 223580.5467 241874.2117 313821.6005 0 215519.5975 0 418465.3911 153837.6625 0 0 183921.3558 0 0 246796.3915 0 0 0 171915.8696 276185.2177 257803.7735 244503.6984 0 157199.4606 253969.3186 0 324014.4167 239571.9018 0 296624.8679 405860.183 0 506929.9914 311978.9472 121898.7665 380755.5009 236166.742 321304.5154 0 0 240686.3149 254551.2176 0 0 276499.6295 147889.5429 142570.9632 206447.7145 185699.3986 243031.6133 135548.4863 212159.2103 174014.3816 0 0 241323.0806 0 0 0 208917.1945 0 242043.6505 0 0 0 169883.4554 0 302391.1095 0 0 497952.4769 0 197768.3049 211807.8913 172926.6345 483763.9458 0 344583.7921 203633.8687 355.2473_188.4 C06475 Prostaglandin F1alpha;(13E15S)-9alpha11alpha-91115-Trihydroxyprost-13-en-1-oic acid M-H Unique InChIKey=DZUXGQBLFALXCR-CDIPTNKSSA-N 355.2473 188.4 3 355.2647_267.7 5116775.419 9133390.151 10275576.8 10783442.13 7303566.639 8045153.571 7701632.681 8340817.991 11619442.39 11109904.61 10563309.59 10901173.05 10997571.64 10744887.48 10847214.09 10498482.5 10395087.4 12200559.85 13268124.19 14638274.71 15866797.76 15911014.85 16043557.22 17532840.24 18017859.15 18750900.76 18867469.85 18049208.39 17756104.32 17378083.21 17875097.07 19295296.87 18508904.43 19352902.15 19910655.07 20709877.01 20508572.02 20289846.89 21069493.41 20983027.55 21802509.19 20701362.81 18998607.59 19496334.6 22573707.62 22022965.66 10604155.67 9106984.358 14712395.57 10828243.63 5914349.28 2552456.863 12963710.76 13775104.94 13983870.27 12992132.29 13884162.97 14187160.68 14201638.04 14978132.97 15384979.15 19085989.21 14621081.02 14402544.03 11319526.18 13410667.4 14881925.13 15520379.68 16024208.69 16769169.72 16839279.78 17504149.86 17976335.82 18159148.84 17692603.48 17661593.26 18434522.91 17244830.58 16643876.35 16378669.89 16521337.15 16763826.03 17371026.87 18767602.96 18860888.67 19654170.28 20280039.57 19756752.66 21601028.2 20649414.72 21405530.07 0 19828339.67 19561424.13 8546205.362 8016818.752 14491909.98 4147742.583 8346195.878 9702622.802 11572521.98 17282964.37 17160135.05 17147359.36 17529255.25 12325302.74 7515729.388 18353447.6 18142108.19 16504991.12 11629906.11 7032631.511 16611734.44 16404023.48 16737908.45 17822766.75 13803935.7 18887438.17 8295487.827 19186437.27 2828092.765 8459687.238 8131378.571 8323946.704 7794847.899 13742221.83 19724671.48 7864350.633 19203667.83 12404077.55 18923660.77 19451945 19951770.07 20364974.83 14458907.13 14251178.83 20491592.97 8404072.394 20840177.22 15567153.1 9021097.883 15005368.26 8311734.48 9421296.942 6674900.004 3493574.121 7761415.866 3245149.535 7256439.402 8379224.935 17352159.74 12261659 14216410.43 19325804.27 13925938.9 12920771.93 7453831.988 16608451.66 7125628.541 12588347.99 13331166.46 18232926.86 8251831.599 18186422.68 13549976.23 18412251.74 13190352.76 11428934.98 18692370.05 8086901.041 17681738.76 12950855.63 18198357.64 18821971.48 14323129.15 14175602.97 20623983.94 9252582.107 20636027.97 20670667.26 20211951.87 15372947.94 19395312.21 14329167.6 13362348.48 9154809.19 21138596.03 7203438.076 11645823.08 13807475.57 7329764.439 355.2647_267.7 C16185 (4Z7Z10Z13Z16Z19Z)-Docosahexaenoic acid ethyl ester;DHA ethyl ester M-H Unique NA 355.2647 267.7 3 355.2836_207.2 3382503.813 4916432.689 3203093.091 4426337.045 199493.2907 168651.881 209252.2416 192702.1947 188213.5946 182530.9904 178993.8458 195507.9987 215475.3675 180334.0652 191180.3938 201275.3233 186244.438 207549.9148 251747.3314 200892.6297 233086.3994 258074.9722 175223.9179 216243.9218 235709.5661 206526.1435 245248.1383 220715.3667 351741.7397 284863.7886 272624.9831 217659.8881 250702.9737 243631.3237 295232.41 135888.0298 280899.8746 190000.1139 200760.9303 202579.6486 232029.6372 302908.9798 290489.3846 193825.4664 184537.6246 235365.4058 3845070.589 3793151.999 4966925.283 3570897.428 5018202.904 4442270.786 243954.4129 549694.9105 328781.8882 301600.3607 201764.4662 285795.283 236751.5253 197868.4423 436530.0597 192559.6321 224737.9733 221702.2807 236321.9214 259299.174 363020.2305 325546.5628 238048.9515 232338.2538 281842.7026 452844.5195 157232.8601 118326.5553 238714.5191 311241.1659 285975.4394 338274.3734 239124.6466 226649.2798 270987.6203 381321.2805 261222.0914 263438.278 189995.8671 220607.8583 206295.7196 236815.5726 285264.9263 198085.3042 358081.846 268378.1607 158758.7591 147360.5856 4742729.067 4758531.148 3731616.843 4444960.03 3796971.875 4021347.69 391481.5097 533476.0985 172216.6862 222253.0374 231975.9699 246711.0844 230545.526 241163.5804 191743.4332 318194.9215 215968.4233 253123.6921 170783.3239 323580.6614 251327.1947 422342.1584 397118.651 193720.4559 314280.4832 407157.6069 134968.4448 151730.612 250010.1524 216155.2023 313978.2181 212491.7485 214614.2753 254331.5021 314484.3559 240125.8728 229822.5911 231858.8161 394966.9398 226973.794 255675.2271 200615.8541 236627.1013 250694.314 329189.8692 229612.4647 124521.3266 129740.2996 4366806.764 4495569.226 5160487.982 4294140.041 3402181.424 3323084.111 249579.0136 214958.2845 141128.097 498419.0443 282398.9897 179983.0013 149661.9665 140300.5765 323774.3338 169051.1991 269514.9216 215125.1536 117353.1762 122090.0061 239213.3378 219086.3323 286114.6422 185395.8387 164802.0091 250711.6077 162154.9672 124360.6542 170407.9915 109679.9281 132863.4703 114429.0428 161164.3313 168372.4616 101879.3954 159039.7363 197725.7239 186690.8656 235641.1791 197951.2873 206710.7201 305351.5087 315853.3414 190451.7332 173274.7956 4090015.466 3996550.008 5182521.722 3583090.721 355.2836_207.2 C12967 Tocoretinate;Tretinoin tocoferil M-2H Multiple NA 355.2836 207.2 4 355.2836_270.2 4847292.039 12070999.47 9738253.835 10763107.85 458537.0594 789430.4124 324784.1699 272488.6001 373963.1937 280704.3327 270252.1411 228360.6078 584073.7148 237203.1107 213363.5161 224173.6114 196534.0178 243495.1425 262227.2737 259755.8072 179116.8753 203031.4617 235134.4426 558442.8461 776454.8369 577952.7344 237727.0496 220707.1877 315138.0766 116648.013 158850.7996 162908.128 568004.6678 206223.7517 337092.0933 266004.4491 507672.6934 163983.3438 112698.0306 92650.40898 113895.6409 101405.8814 92903.72552 152597.6431 290721.8733 394179.1078 11045710.3 10971989.91 10718287.13 6131054.729 11819824.33 13936831.62 586606.1725 618081.0838 339881.1457 515361.2095 381687.2133 407206.2679 377162.3213 349767.9791 329240.4111 377423.644 357233.4941 383963.0224 309726.5823 453434.0347 682828.2426 696180.2004 332734.8602 361730.1752 339823.6102 380006.433 479466.0837 431431.3297 347025.9465 353749.8098 454843.8411 322683.5865 296026.0705 411565.6061 320372.5137 369614.0293 282805.1452 362450.6687 306911.4239 376575.0875 384157.1584 392774.4979 680275.8917 326765.2692 224527.951 524717.2311 466437.4385 385331.6259 12776802.98 13218100.96 6281797.85 7976238.024 11947655.86 12088466.98 468325.833 424156.9316 249969.3768 462761.8646 285150.4713 192604.3926 271637.8449 280586.4299 219025.1671 541045.9486 397797.5277 289964.6098 255090.8301 376019.2383 304727.7217 267343.7423 358631.4912 293088.9778 423662.2746 381464.1568 320558.5913 378537.2824 270643.4552 541093.9377 398864.3626 350985.9952 335612.8679 707278.8467 239975.6443 503806.398 369306.2999 236116.2123 297701.0083 354970.4757 254960.7058 235855.9636 429469.4185 277154.5163 225456.1695 339146.0662 511313.464 402908.3681 12688009.72 12164205.34 8767985.92 7111393.52 9741180.508 9397317.951 236836.6542 153465.1232 163036.3007 36739.60183 444214.661 71117.16747 73627.31332 114146.1531 297383.5943 341781.2647 269992.447 39545.35225 327767.4709 48403.69539 164658.5644 169305.2546 0 0 47089.14541 107635.7294 303858.403 309686.4431 0 169522.15 246566.6747 305037.2598 287784.2809 421224.6383 547082.5603 194001.0581 75676.60094 438740.9902 150758.7386 289043.9838 75923.05681 331362.0938 284070.882 403240.3052 291756.2448 11722601.24 11675209.77 8741269.895 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659844.5316 764918.1698 801779.8842 774342.1978 810048.822 753030.5217 1002339.053 733223.0015 859836.7951 947035.6546 855662.193 776591.1518 966231.2831 854443.6363 718380.0546 579587.0403 863963.2374 577525.1258 737941.5488 355.9826_20.6 - - - - - 355.9826 20.6 4 355.9933_20.6 0 541243.1464 470765.514 464462.4056 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207545.6932 149961.6363 287970.5746 341094.1724 150655.5042 324805.1113 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276858.0248 124096.3981 524288.7556 128531.7421 175868.8982 168046.7823 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128218.4086 202831.2941 160986.4529 105666.9713 235194.342 460985.7818 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 689572.0884 365743.0509 0 187725.7309 355.9933_20.6 - - - - - 355.9933 20.6 4 356.0365_138.6 229593.8811 0 0 0 0 0 0 166781.913 0 100221.4332 0 0 151605.5768 140346.3954 0 0 72393.0006 0 187339.381 0 0 0 87673.35493 0 75315.41857 0 0 113581.5731 0 0 0 128598.7927 0 82137.99843 411760.7668 0 0 0 0 0 0 0 94866.30597 226123.9523 0 0 0 0 0 182503.8931 0 0 0 0 200963.2085 181643.4116 154045.8085 124440.9497 115672.9512 0 79356.08033 68509.97418 141533.882 0 0 0 0 144096.4113 0 0 63658.70528 0 0 0 0 0 0 0 0 289154.8657 0 0 0 0 0 0 0 0 208597.5771 0 0 0 215808.7581 0 0 0 121738.6403 0 0 0 0 0 27143.91919 0 0 0 0 0 0 76301.68631 0 0 0 0 0 237272.1577 0 0 0 0 0 0 254262.4932 226189.7852 134364.6646 174712.319 0 150720.2785 153648.344 0 0 0 103945.0237 0 0 0 0 0 167588.9407 105392.3649 0 0 0 0 0 0 0 0 0 0 146948.8749 0 53427.83041 0 0 0 0 0 199445.7078 0 126688.8066 0 0 119159.5184 189845.4986 194845.6726 0 0 0 0 0 230527.9379 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.0365_138.6 C14838 Y 23684;2-(4-Chlorophenyl)-56-dihydro-1benzothepino54-cpyridazin-3(2H)-one-7-oxide M_[-0] Unique NA 356.0365 138.6 2 356.1688_179.1 0 0 0 0 0 0 102369.6724 116130.7762 0 86846.89516 118840.1215 98879.11247 173474.6984 91698.11771 74652.00362 106255.5685 85015.23392 129225.42 202908.0127 85746.00685 210345.6292 45527.64424 143007.331 201841.1725 0 0 153989.1016 213711.3461 138505.4166 99642.04194 208125.5675 189374.5267 140796.0966 180204.2407 200031.5795 115617.5327 67698.62666 144461.9411 89925.72538 86774.38533 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163287.5817 480766.4289 0 0 0 430205.6605 0 0 0 0 0 59200.81171 60215.21112 45528.32949 67839.56802 114830.4472 119260.6553 0 0 0 0 75749.32257 0 58590.46479 0 0 92981.73497 42575.18942 449164.9705 257003.0069 0 323050.0833 0 48546.06104 0 0 37767.10692 168848.7099 0 0 0 0 0 185098.8351 0 0 0 0 0 95016.43032 104953.7918 103470.9204 125241.8944 68500.24177 0 0 163670.4655 0 0 83781.78573 78220.03507 83265.12682 0 0 0 0 0 0 0 0 78979.81989 112990.3151 88719.5351 0 111998.5449 0 70784.05243 121832.8892 0 0 515070.8764 0 88074.69444 0 0 0 0 0 0 0 0 59312.81019 0 0 0 0 0 0 0 166694.1502 0 0 0 0 64806.61073 0 0 0 0 32547.41776 101198.3751 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 117994.3404 54532.1653 0 0 0 0 0 0 356.1688_179.1 C10412 Uplandicine;7-Acetyl-9-echimidinylretronecine M-H Unique NA 356.1688 179.1 3 356.2061_183.8 0 3459515.98 2726488.776 2618795.295 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 613804.5331 0 0 0 0 0 0 0 0 0 0 2435302.633 2628392.915 4549874.901 2635953.135 2994436.892 2936377.837 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 2797744.095 2837519.975 2990584.573 3164981.503 2991415.029 3048427.999 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 2110121.882 2251937.289 3148742.153 3092357.348 2751660.111 2686483.93 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 2092336.425 3007578.562 3823125.005 0 356.2061_183.8 C06497 WIN I(S);WIN 52084 (S);5-(7-(4-(4-Methyl-45-dihydrooxazol-2-yl)phenoxy)heptyl)-3-methylisoxazole M_[-0] Unique NA 356.2061 183.8 2 356.2327_198.3 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 183455.089 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 349682.135 0 0 0 0 0 0 0 0 0 0 0 59717.28862 123948.5229 169812.6789 0 0 183820.6425 0 0 0 0 118345.3375 0 24623.39734 0 0 0 77428.2608 0 79530.91551 117854.0691 1107159.603 0 0 0 0 67794.3322 0 0 0 0 172780.7777 0 0 137775.6567 165682.1733 0 0 123061.2932 0 112254.1715 0 0 146479.5255 0 100079.179 107157.6083 127768.8135 146740.0083 0 139631.6526 161305.5245 133602.6641 0 0 173533.6447 109641.4978 0 139571.9119 0 155203.2331 138573.8055 124194.4606 202841.9937 112853.932 0 93113.39395 141838.583 154081.2741 0 0 0 0 0 0 0 0 0 0 0 173417.9905 0 113347.9383 130352.3544 176597.1887 0 0 0 0 0 130424.0512 101814.7183 0 0 216899.2382 0 118040.4379 262631.0759 58578.08336 170636.0004 113191.8923 0 268048.5952 223674.7796 143468.6555 0 0 117375.6128 75036.53002 186808.81 73111.06774 0 143520.4153 140452.7881 0 0 0 0 356.2327_198.3 C15940 (2S)-Deoxymyxol 2-alpha-L-fucoside M-2H Unique NA 356.2327 198.3 4 356.2688_238.4 0 0 0 0 1415303.494 1101303.568 1776035.816 1153276.86 1395999.487 1299850.886 1203739.638 1369077.627 1367377.557 1219840.041 1324006.204 1293949.511 1392387.797 1418037.221 1471187.996 1447466.947 1537044.966 1620306.542 1556566.107 1697189.187 2500965.881 2306613.932 1785345.361 1643764.028 2030321.716 2076773.444 1759173.697 2147271.572 2063748.877 2109305.188 2529354.269 2374732.66 2493553.991 2071023.225 2357206.572 2098527.716 1899465.141 2464262.854 1900389.183 1732666.557 2683834.846 2514630.33 0 0 0 0 0 0 1464107.208 1534901.957 997907.9105 1015366.348 1084690.172 1591015.309 1528774.492 1689596.839 1287580.163 2108511.492 2985356.623 1443798.8 926845.5645 1501763.513 1037150.85 1251213.035 1890155.688 1858830.418 1757887.312 2027354.232 2074391.953 2093551.3 2124755.692 1984455.084 2132837.882 1964070.014 2044776.206 1884794.551 1705236.648 1924617.189 1975722.851 2117174.242 2321930.237 2153791.166 2318567.467 2261510.059 2411791.305 2331084.827 2333198.904 2372464.813 2495999.233 2169082.409 0 0 1063223.802 1778308.795 0 0 1547076.51 1873637.334 1576542.977 1278686.837 1799819.404 1699002.915 1426745.703 1531673.517 1836483.286 1594405.343 1493220.393 1627845.843 1304950.33 1637577.213 1127256.537 1846786.456 2013177.449 2196909.1 2102370.914 2077592.024 1958477.546 1966569.952 2080839.153 2203610.409 2135527.553 2159061.172 2012763.348 1855130.44 1847844.714 1559374.118 1965819.302 2076510.389 2105232.885 1905933.49 2047552.272 2289179.008 2119647.379 2232665.373 2285313.324 2271064.693 2313998.714 2204143.249 3860718.281 0 2522757.864 2102789.036 0 0 1636460.042 1887058.739 1740394.115 1561698.465 2025723.37 2333542.139 1967880.619 1913204.154 1897909.416 1643355.247 1593988.456 2077708.149 1898453.28 1962541.603 1944687.903 1782381.203 1608424.749 1766580.814 1936954.382 1984717.558 1992631.912 1901128.248 1828465.359 1842869.921 1945659.626 2108288.072 2061225.711 2269415.944 2283378.317 2271722.762 2427683.239 1733773.571 2304094.982 2342969.01 2191061.927 1925993.5 1453984.295 2193826.287 1850676.116 0 0 1547503.909 1294391.458 356.2688_238.4 - - - - - 356.2688 238.4 4 356.2788_183.9 240554.3748 8755948.46 263837.3333 258072.1696 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 867893.8831 0 0 0 0 0 0 0 0 0 0 272656.8305 256629.256 7715112.482 6564299.951 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 6247262.096 6032916.918 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5912738.526 6790658.981 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 2540611.072 0 0 0 0 0 0 0 7712282.148 0 356.2788_183.9 - - - - - 356.2788 183.9 4 356.2867_206.5 759421.8228 1653591.97 823423.2369 802322.1128 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 89340.58254 237908.619 0 0 186156.7103 0 0 0 0 0 0 0 0 0 954065.1129 1033017.808 1280419.859 698910.5364 988511.6137 911066.1471 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1111309.758 931109.801 843473.565 802891.1523 601662.849 646465.5006 0 0 0 0 274995.0597 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396049.0786 0 0 0 0 0 0 0 0 0 0 0 0 0 746759.8835 692745.2295 797633.1217 988417.3084 575709.6668 579442.0536 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 830627.0229 849355.3227 1253683.879 757198.5516 356.2867_206.5 - - - - - 356.2867 206.5 4 356.2867_289 3238000.843 2448944.872 2277588.145 2150487.64 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 407896.0737 0 0 0 0 0 0 0 0 0 0 0 0 0 2526543.593 2267812.854 1890565.673 1062870.585 2425196.583 2373255.672 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 2569762.048 2669879.879 1022749.177 1158399.199 2262913.225 2092373.976 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 2149666.334 2233450.633 1115922.79 1013991.96 1840590.016 1797965.173 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 2436907.278 2455142.299 1419483.399 2607813.166 356.2867_289 - - - - - 356.2867 289 4 356.4629_20 0 0 0 0 0 0 0 0 607582.8451 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 996997.0148 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76951.99442 471998.1541 338607.4801 70439.68762 106249.5318 125046.1705 130462.233 2137637.664 113935.9121 102469.6909 42409.13601 960375.3114 511105.1779 122183.386 147161.1053 110185.6342 84941.84795 128294.4807 113195.6304 135335.3015 167559.576 80927.01141 994940.4929 111859.8654 102530.6269 118222.5472 106027.5076 98477.47914 111700.5872 116031.8685 433936.6953 970474.3946 108991.0476 1785982.147 103166.5331 92299.41525 105749.3741 175965.7248 110311.1261 70977.25157 70050.54199 172372.9152 0 0 969702.1366 2008745.305 0 136462.0362 121044.5543 136786.6361 147619.6003 139077.0713 184159.9845 158503.6252 121616.3527 178034.3266 157809.4434 0 590582.1498 151980.0183 816690.898 120361.3141 115670.6228 177927.7476 151426.0507 160779.0664 129786.8683 757415.9587 129423.3651 296701.7258 152857.7753 228447.8104 847285.5524 220080.3465 124291.3638 130830.3699 2002862.794 107389.6783 115253.2222 161300.6145 118598.1005 186332.4939 135432.3129 129220.3382 159847.412 151674.0596 129763.7695 147963.6519 111931.848 101669.8716 0 184868.1472 867082.9039 0 0 0 128963.8533 121502.5437 144278.9501 137396.7629 137537.058 129644.1477 122930.6635 146278.4674 136489.7036 357667.8697 125947.1338 402228.1504 159028.3808 250343.7015 333872.2677 411967.0757 131902.0772 350030.3813 125073.9647 131674.3157 127694.9671 129075.2421 166268.657 134305.535 117488.0591 127181.2576 90080.16846 2345142.259 114678.0444 271239.0814 0 127047.8153 128377.7535 121318.3907 127072.4853 674210.105 134850.7673 139403.756 385652.64 1027706.032 0 0 290402.5762 356.4629_20 - - - - - 356.4629 20 4 356.7086_30.2 0 6177829.752 3077862.632 4014396.561 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 726267.0316 2872162.339 5386866.172 8098103.346 4049996.29 3610327.702 0 0 0 0 0 0 1235837.182 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 2927942.322 2985067.284 7750908.801 7150944.606 1946777.175 3018709.071 0 0 0 0 0 0 0 0 0 0 0 2937059.454 0 0 0 0 0 0 2644953.532 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1992007.609 3008945.116 8461996.313 6827280.19 2204472.729 3221138.271 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1640495.949 2058058.815 6982870.926 0 356.7086_30.2 - - - - - 356.7086 30.2 4 356.7355_32.2 874291.0966 0 0 0 0 0 731395.2398 858238.1669 1623703.922 1775807.518 0 0 2755682.34 3646115.514 1629001.466 1373084.743 2417311.572 1078026.827 2068619.81 1719516.908 0 0 852418.481 0 0 0 1141174.029 0 0 2096657.523 0 1149928.374 2367224.178 0 1266065.547 0 0 1818355.21 1378009.265 0 0 0 0 0 0 0 0 0 0 0 0 0 769869.7599 1330945.708 1646524.429 1840392.333 2401892.506 1883382.596 1006105.745 1609633.769 2070159.699 1208582.507 2072945.48 1627024.433 775800.6636 0 1212562.161 1149522.626 1412354.598 430590.7822 1811480.799 1595574.859 635370.1145 111957.0688 1336692.811 2129921.983 1326803.961 1658812.349 1822506.896 1614260.143 1540690.7 1466447.875 997746.2778 0 1968579.79 1319619.963 1619779.797 1201017.461 2061532.437 2571551.932 1070051.773 1244140.324 0 0 0 0 0 0 0 0 1042888.014 1574812.572 1797324.339 1117614.226 1929849.087 1515107.791 1835080.092 3255927.15 1824228.31 0 2072939.053 1117857.787 0 0 1446514.748 1273796.544 0 0 1659987.169 1664989.682 824295.1046 640458.7238 668196.7008 1772551.146 712315.674 0 546664.353 1989831.109 0 0 0 1234670.38 1159785.853 1736323.357 0 1334646.252 2497301.957 0 2035031.455 0 0 0 0 0 0 0 0 0 0 874827.2335 0 1828470.611 1203337.046 1504363.387 0 1491370.742 0 0 0 0 0 0 0 0 0 1842954.335 512298.2848 783932.7306 0 0 0 0 0 3123274.982 0 0 0 0 0 1434109.99 0 2256599.176 1948340.038 0 0 2856515.231 0 0 0 0 0 356.7355_32.2 - - - - - 356.7355 32.2 4 356.7647_35 2427481.027 0 0 0 2138567.314 1769525.626 547811.0452 1667771.21 2965545.144 944545.1399 912141.328 563506.1661 2181811.753 1194908.29 1006155.739 1683770.035 1381280.6 761297.5132 1753543.054 280752.7479 2058549.126 1112554.955 617116.8747 893580.1346 2470040.618 0 1158648.259 2088529.197 694611.8925 578935.1869 1311994.21 870674.8187 1899345.15 1319286.307 1099339.823 3420277.729 387955.5222 649774.5174 409097.4077 839724.9964 801221.4391 709959.9679 1568185.111 954842.4139 1821149.349 1920750.108 0 0 0 0 0 0 605613.6945 824283.9305 1258309.957 580709.091 683471.1582 887261.2015 906212.84 712521.7392 0 1076516.141 2092323.172 2343864.503 563465.6093 0 696155.5833 1092300.295 2282440.952 1442607.013 723576.044 1498196.29 481863.0976 0 1364422.684 2828029.172 1245556.841 0 0 1685319.247 411953.9017 0 1272633.147 922946.2813 1591755.432 2139761.38 1103623.054 1285271.778 0 514291.4413 0 1652927.117 1693966.805 1645904.773 0 0 0 0 0 0 922833.7395 546369.3804 926407.8084 1447028.534 1274335.864 856542.3955 0 0 967183.0383 769380.1133 2615594.692 1945763.463 947101.1216 1494444.543 606587.6408 816492.4677 0 1353369.688 902680.068 678424.8323 476966.6383 0 1511433.106 569189.1187 1730988.61 2917621.204 747040.3854 2412846.18 2400385.644 2564917.432 0 1193346.897 1125517.687 0 2202343.208 0 1275209.61 0 691524.2536 0 998380.7561 1276635.403 0 0 0 0 0 0 0 957509.3968 0 0 1200799.748 0 786337.9382 1373982.687 0 0 0 756822.8443 349236.2215 1669911.307 0 0 414239.1362 1062236.399 893561.2069 0 0 1055285.839 1112090.566 698163.9599 0 1986219.469 720574.7112 0 2636534.597 1349340.742 1371393.511 1253883.008 665688.5545 0 1162316.205 2932144.186 1694702.313 2033693.381 368195.4682 0 0 0 3342151.702 356.7647_35 - - - - - 356.7647 35 4 356.7952_34.6 136095.6711 1838405.46 0 0 2139469.973 0 728063.8653 1159706.196 293421.5495 583333.844 1023252.527 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397488.1571 0 1029457.907 0 0 1099293.06 1038438.898 320485.9919 1202213.418 1237454.399 531442.3247 616597.0437 939060.8156 1868606.747 3094576.713 829498.4021 1205969.202 1491662.336 1578993.828 907065.2225 812720.4496 1426659.859 1230032.647 0 496262.9594 545668.9065 0 360162.06 0 1096662.14 1486723.289 0 0 0 0 0 0 435028.8317 290708.3526 0 1061766.831 905733.2589 554292.8534 799562.9471 1522940.06 837669.7811 0 0 1729816.577 558503.4142 2181166.401 0 0 650095.5547 2421997.75 494844.3263 616505.1527 0 944449.493 2236315.358 0 0 940205.5538 802049.737 0 0 0 0 1142902.156 936778.1172 0 0 3110068.693 329630.5179 1923738.169 0 0 0 0 3440836.536 356.7952_34.6 - - - - - 356.7952 34.6 4 356.7972_79.6 481677.5916 0 0 0 828541.4867 926912.3769 1108451.447 975032.6415 1008299.568 1184372.541 1084363.665 958850.9421 961447.468 1153061.578 986903.215 1027689.554 959763.6865 1092268.884 903829.6501 1102150.084 817969.1762 1158647.781 723431.726 921342.0151 894142.8658 661073.6282 1128897.901 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5678005.998 5757057.384 6168977.943 6438851.721 6668225.151 7308003.01 6987580.737 1881420.125 1439392.825 329758.9385 0 1008115.827 1550476.032 4900226.143 5028476.104 6946083.36 5199901.409 6066256.981 5405036.323 5927147.055 5955168.836 6255957.427 6088716.713 7870303.986 5834456.018 6411007.218 5258734.572 5405178.871 5662824.133 4997145.984 6127931.961 5214525.943 5872406.627 5283117.943 5296264.016 5947905.737 6317418.585 5335376.736 5213078.354 5970937.949 5598538.309 5841599.057 5767726.674 5929150.353 6197269.48 6058245.312 5515526.069 5311412.243 5675147.313 5670889.542 5787364.79 6006344.796 5465199.682 6537665.517 6558037.718 907963.6864 418416.6497 810452.1183 137434.3892 761208.8516 1094029.806 5164738.291 5122459.449 6591774.467 5885010.518 4924284.973 6113501.459 5530187.131 5769525.179 6331171.087 5947663.7 5024824.991 4939769.786 7224383.653 5761994.154 4387854.84 4956566.167 5662483.279 6250626.802 5537042.698 6614524.494 5674387.073 5205353.627 5588445.247 5883655.668 4551761.533 5867940.457 5859112.728 5706310.209 6415236.059 4969298.872 6296991.179 4941627.404 5544360.813 5121721.473 6640758.483 5518848.186 5690564.394 5237456.448 7301331.181 6276897.515 6660456.928 5687241.317 0 450075.5536 0 609702.4292 1566209.515 1614276.969 5313975.948 4995562.307 6673861.404 4801874.15 3477247.418 5374293.642 6516856.31 5697644.487 6199485.058 5746988.035 5250404.393 5503758.797 8100070.76 6961615.057 7843450.876 6562468.843 6551861.652 5809565.177 5172145.67 4791360.29 5273502.274 5664671.449 4593981.225 5695394.408 3973654.142 5661034.89 6368090.257 5620516.612 5606553.232 4865953.219 3971266.128 5023415.226 6237003.232 5070463.342 5904602.596 6614426.05 6356540.005 6012972.189 6148110.33 1559912.256 1491173.73 1059195.038 5751862.268 356.9385_59.3 - - - - - 356.9385 59.3 4 356.9386_190.7 0 0 0 0 134348.1283 468391.8568 878205.9108 1261410.896 1572388.461 1640020.971 1934473.735 1795447.31 1548536.7 1837110.014 1591396.943 1834461.355 1529225.325 1245594.917 1717421.225 1652941.727 1398658.451 2078237.997 1446972.17 1701399.976 1828551.837 1835940.94 1438234.382 1368501.868 1719974.866 411805.2143 1493622.483 1626098.323 1630889.683 1667930.013 1525320.793 685616.3602 1490492.723 1832440.533 1733496.798 1830201.611 1896171.117 1847792.851 1908060.915 1805952.341 1851358.608 1791800.167 114137.2958 42034.86071 0 442194.7076 397731.1042 389469.4515 473818.6963 554790.7443 1351154.064 1748086.157 2198675.954 2337004.523 2437418.953 2613366.333 2497611.355 2596054.282 2820782.833 943320.0031 549281.7753 686838.5271 880209.9659 1092272.858 1208342.974 1394045.94 1210285.664 1381035.25 1018278.862 1122563.544 1373987.328 1509653.974 1242361.29 1175538.029 1300351.328 1265131.167 1273173.124 1327593.281 1281762.159 1386959.121 1279668.564 1358406.555 1289962.946 1339055.653 1231939.052 1437889.712 1213549.771 1183593.672 1296443.98 1296971.61 107977.1986 470777.8866 132179.7821 519355.7302 55541.69052 437523.9992 205123.501 302509.5109 647547.6044 897553.1697 1216367.04 1379402.694 1575586.482 1646890.807 1772231.517 1709974.363 1916514.591 1415460.85 2257320.182 1679105.237 1286880.199 1506491.499 1554587.725 1746086.171 1725450.166 1842810.339 1033890.14 1018813.925 1580384.734 1502433.164 1474597.379 1793089.338 1377514.463 1399171.458 1764807.52 1421933.525 1674216.498 1220013.776 1463634.752 1171886.319 1895615.931 1330576.159 1278059.648 1254577.683 1603533.575 1277001.822 1221088.418 1082741.499 0 0 0 0 0 0 716616.5687 516983.5118 534194.0907 439699.2357 764882.3148 1000825.461 1209967.559 1344174.473 873445.2108 733267.5694 1172086.674 1263305.488 1797248.145 1775165.165 1816997.182 1557155.978 1497919.281 1488868.507 1184313.126 992285.9762 827920.5455 2126004.571 1824582.26 1937289.442 1420731.582 1863763.145 2155782.461 1887106.36 1754605.639 1336690.707 1497265.966 1509102.322 1762780.592 1472868.927 1662654.923 1601234.83 1841453.872 1392540.583 1212276.884 645776.4363 232159.6519 1034496.727 968614.2107 356.9386_190.7 - - - - - 356.9386 190.7 4 356.9802_21.9 5145638.344 5157137.589 0 4606956.154 5177049.358 5310063.681 5116202.951 5234261.271 0 4988698.456 5261027.971 5174232.385 5080607.685 5263474.577 5197223.594 5181084.668 5155155.018 4920935.886 5241939.019 5109514.503 5003372.794 4979553.804 4761612.61 5193785.372 5238098.656 5077391.882 5467672.149 5624992.003 5928417.108 5350339.668 5042530.068 5258933.197 5046775.551 1083148426 56967576.27 4628869.856 5277104.176 5322056.748 4895934.139 5233508.953 5286112.133 5252302.671 5265088.436 5262160.254 5093119.068 5195828.512 6143182.712 4889345.812 0 0 0 0 0 0 896236475.6 0 0 1831619.209 285971216.2 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 4523806.188 663027718.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189394699.9 0 0 0 0 0 2417524.411 19291900.29 596967329 0 971256778.7 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 9152087.602 8197522.651 8457763.505 8624101.49 8405677.902 8992363.587 8433571.519 7844600.2 8657764.961 8949717.329 9745753.071 79682020.22 8793445.396 7834089.877 8893189.014 9375802.744 7552960.713 9155218.296 8975240.239 8811168.037 9406262.736 8768027.41 8381129.553 8542711.946 9348023.504 980998671 8607604.849 8678260.989 8987589.089 9780764.48 9069721.606 9112982.281 7929027.804 43198149.47 7170952.676 8954417.152 8587584.286 8180522.187 9009907.574 9358920.438 9019647.512 9012838.819 8539343.047 7830170.838 8323476.381 8772863.349 356.9802_21.9 C00918 Chloramphenicol M+Cl Unique InChIKey=WIIZWVCIJKGZOK-RKDXNWHRSA-N 356.9802 21.9 4 356.9908_33.8 4403832.42 6321890.199 6518513.665 6284606.594 824221.2807 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4637785.017 5217613.029 5459978.239 5154541.818 5932981.521 5832572.81 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 4974013.97 4903674.36 5683632.775 4826827.406 5091808.914 5569832.697 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 4694568.662 4385689.674 4204468.131 5341120.533 4855429.075 5518456.423 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177194.9286 0 0 0 0 0 0 0 0 0 0 0 0 5423591.382 4979452.748 5209278.504 5106833.557 356.9908_33.8 C13667 23-Dioxo-6-nitro-7-sulfamoylbenzofquinoxaline;NBQX M+Na-2H Unique NA 356.9908 33.8 4 357.0216_42.6 0 0 0 0 0 0 14998897.77 0 42573764.79 28862952.32 0 0 0 0 0 31134410.58 0 12979618.58 7854443.349 0 13109918.29 34829427.39 21512514.55 0 0 0 32065473.55 13665545.41 0 0 45116632.09 0 25718545.32 0 27347037.06 31802602.32 38556175.26 31668552.45 38050815.49 0 56721752.35 0 0 8121486.852 0 0 0 0 0 0 0 0 0 0 0 0 0 34216499.68 0 0 11850656.89 24405608.87 45280287.77 30806640.13 0 31499278.16 0 28396818.82 22782284.31 0 17872551.71 0 0 0 9154526.522 30250381.64 22867122.21 0 0 33813612.49 0 0 0 34349826.44 0 0 54839087.36 38236525.82 28492231.25 39938867.54 0 0 0 0 0 0 0 0 0 0 0 0 29284254.91 0 41061328.78 44098553.65 51472451.25 27772116.8 0 19882431.96 0 0 28721241.74 0 26450741.51 28780566.85 0 0 52679350.31 0 0 0 46851745.36 8697493.932 0 19491236.33 22400104.82 23260353.03 44569361.05 0 28576159.01 25730066.14 32172494.69 31796756.06 0 39421070.39 0 31721762.72 16554530.99 34755385.94 0 0 0 0 0 0 0 0 0 0 0 0 25559685.32 5409504.478 6297472.651 45254046.34 0 27095909.6 7924861.521 35747789.05 0 27878590.68 0 22865461.82 26059559.03 0 19647762.03 0 0 33303378.17 7461556.702 41789414.92 34879346.13 0 0 0 0 52211939.74 53463990.23 18197813.14 34045413.72 29558179.1 28847750.57 31514027.36 34852707.88 0 0 0 0 0 0 357.0216_42.6 C01185;C07933 Nicotinate D-ribonucleotide;beta-Nicotinate D-ribonucleotide;Nicotinate ribonucleotide;Nicotinic acid ribonucleotide;Dantrolene sodium anhydrous M+Na-2H;M+Na-2H Multiple InChIKey=OGCWVIVNTBZPBW-BHRXDNSCSA-N;NA 357.0216 42.6 4;4 357.0265_34.4 4074051.621 49392956.32 77791486.86 82526255.06 3854481.443 3734954.47 0 2530310.408 0 0 2238987.837 2452732.591 1507887.699 936707.5308 1984543.685 0 868005.1585 0 2169874.049 2958507.816 0 0 2424629.433 1237297.891 4134558.479 4569542.976 0 0 2150358.243 2027281.854 0 1472077.232 0 0 0 0 0 0 0 1017962.154 0 2339469.157 1563129.044 2299864.155 3588696.403 4321950.753 71658681.2 81447573.91 61687185.46 58510858.84 83693682.69 86877025.55 3861686.965 3495643.577 1810954.523 1615271.295 1618921.997 0 3680131.598 1391180.357 0 0 0 0 0 0 2810132.329 0 0 4184579.103 0 1306143.824 3480133.412 3027813.378 0 0 0 3379133.869 4127571.033 0 1232239.115 0 2612459.459 0 777147.1753 4081211.92 0 0 0 0 2766147.944 0 4709842.278 4473206.771 52516576.76 69610851.85 49653755.06 44192621.16 72173315.03 78640090.11 1329727.739 823555.1767 0 2235050.326 0 0 0 0 803160.5561 0 962528.3359 1612258.809 0 0 0 0 1159675.867 0 0 1159280.896 943262.5755 707657.2543 0 0 0 0 0 0 0 0 0 0 0 0 603371.183 0 688614.8953 0 0 0 1668999.353 1826896.742 53240375.3 63445876.74 41125682.14 46057756.73 74470278.41 81415720.43 2866155.169 2773914.376 1079405.761 1000835.852 0 1964457.494 1761046.981 0 1725564.645 0 0 0 1903080.634 0 1113118 0 0 2857195.408 0 3014402.19 2859439.395 0 0 0 0 0 3414425.027 3289054.608 3555041.609 0 0 0 0 0 0 0 0 3445319.129 3542014.046 61055592.83 80314645.64 47615118.14 0 357.0265_34.4 C18615 Triflumuron;Trifluron M-H Unique NA 357.0265 34.4 2 357.0987_124.1 0 0 0 0 272030.6194 223426.5428 0 0 165891.5704 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 78359.18012 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201030.8664 147118.2177 0 0 0 0 0 0 254557.2108 276769.0761 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226321.7961 196607.0403 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206167.9591 160673.8491 0 0 0 0 0 0 237448.159 191103.9981 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227369.0528 214538.438 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173100.0607 221820.7701 0 0 0 0 0 0 231421.3877 190375.5673 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213547.1073 205016.4305 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201606.3738 201961.0967 0 0 0 0 357.0987_124.1 C15109;C17669 Gardenin B;5-Hydroxy-2-(4-methoxyphenyl)-678-trimethoxy-4H-1-benzopyran-4-one;5-Hydroxy-4678-tetramethoxyflavone;Demethyltangeretin;Chryso-obtusin M-H;M-H Multiple NA;InChIKey=ZMDXTRSTKHTSCE-UHFFFAOYSA-N 357.0987 124.1 3;3 357.1022_21 79403.29704 0 85730.31428 84131.82286 189336.9968 152113.0427 44267.69721 149839.2929 1478876.526 250766.9455 103111.158 229176.4654 176238.8242 123480.9606 99727.531 107114.0189 244499.0739 102997.8606 113168.0926 110240.1519 95555.50429 115419.3702 147782.15 96037.09606 318569.6363 364064.2969 225438.9013 244149.5063 130347.9349 139561.6937 206502.95 149068.6836 72455.32916 7704533.214 87069.43904 329235.193 151637.069 192072.9874 99901.37845 108236.0685 192740.9111 142252.4278 104988.2111 127133.3176 279453.8037 202656.7702 0 65702.12037 28599.89075 57133.72902 0 0 0 0 7541700.985 110608.3106 105539.9907 113974.6704 1344657.187 342876.0689 97729.25124 114246.6487 143954.6564 139331.6967 195064.1003 127427.0304 100104.7852 181625.4901 129983.1566 171348.6691 106469.9484 231991.4373 126879.7203 114705.7587 128802.013 197757.054 143501.2475 109597.5307 120434.0703 169262.0492 305630.8091 130320.195 286618.1537 114443.8413 117122.7098 192933.8834 219631.6853 490117.2521 104958.4737 134571.5741 79671.53796 150079.7007 159582.8425 202879.0318 475486.4314 45503.55625 143492.8635 47106.37106 0 0 0 0 51794.99787 998838.3055 1023585.265 31182.56947 586537.7788 17292.24687 144462.7531 2955796.659 146137.2439 0 59235.3424 7002190.755 677003.845 65677.97276 72221.76535 98024.1706 21799.54267 148411.3605 29275.8385 26131.01824 824357.4633 58072.04231 103528.9182 61248.35276 74158.2808 45164.21362 57387.13069 112700.1734 67498.10571 465714.1203 643862.7822 409848.1623 157168.2573 46671.01919 37197.45809 346913.1816 41604.2477 43257.74507 1731.894553 167523.5437 31768.287 240962.8644 26477.1479 0 1757352.641 0 0 546391.23 0 0 41935.31499 116716.4682 0 0 1087702.201 178844.6759 164249.2007 213759.2808 128009.4352 211117.2742 156065.4244 66340.09687 309527.3408 720214.8891 142466.6779 0 93050.13859 764124.9963 4526206.154 255385.9542 0 158329.1105 83736.59784 178538.0701 207404.2261 123987.7026 1265088.204 267575.3534 121716.2213 137524.6082 209861.7495 1009215.275 331038.5955 0 265262.2985 0 0 0 139705.6667 357.1022_21 - - - - - 357.1022 21 4 357.1023_238.1 0 0 2103136.31 1080864.875 302408.9404 461464.417 1124317.913 481979.2254 500673.2494 363917.4406 504834.5288 1148090.495 273545.5278 502865.2557 499414.3875 627299.1867 937156.1374 292814.0479 217521.534 613421.4694 451408.79 488506.2969 448536.6091 1199825.676 1381583.477 1618061.204 421686.7767 780240.5763 296525.969 774009.4345 853892.8275 816348.2076 484016.1567 922980.8438 685523.2699 963257.8376 284057.0993 335840.4799 391281.8945 745960.3155 398177.9428 805412.4251 383247.3321 732639.7306 336559.5729 314422.165 2451026.906 2902163.186 5521532.924 0 0 0 0 0 759636.5907 244525.2149 203534.587 167940.0033 458814.7473 979814.9467 180699.4357 289275.6835 264230.4152 1532324.409 336194.1299 351868.0992 993094.2032 584920.3559 683500.4466 946731.7454 834382.1346 668559.1997 1607875.634 2255188.365 497843.063 1359483.063 676726.3811 480950.8248 765532.0183 369329.5337 901621.5195 960209.4344 323915.8413 1519942.345 324848.8831 1080212.692 317671.0341 1001483.717 995901.1903 1134095.775 789701.479 564305.5421 419272.897 501413.9053 2610341.729 3175024.132 4800865.265 0 0 0 0 0 665924.4362 929692.0828 0 1109501.892 974284.3129 1902842.918 635436.8482 3111504.825 336135.7818 397562.0987 530109.6601 256580.9633 0 1194876.555 531160.0903 120723.2911 253563.1734 352738.0207 269446.851 744040.0397 1185973.635 1639015.008 1266829.983 812495.0325 787212.7241 1609933.573 1556836.206 1000220.315 797141.592 1270633.084 1930459.19 1659256.925 1552546.6 497242.0733 863948.1208 545996.6857 1420324.63 1072240.912 0 0 772385.7543 1189890.359 3792268.601 0 0 0 0 631240.6491 0 895507.408 806291.1234 435610.8176 0 0 312522.7093 337918.5969 942866.8796 595271.0388 0 446593.1914 305413.377 588197.9498 433658.0039 846165.5297 290339.837 1388919.707 1634637.064 408315.9825 426326.8895 593597.8636 434887.9473 707644.4413 791361.7251 780942.6181 643579.9841 287219.5912 4501139.391 707696.3124 318274.4155 598470.7537 577652.1576 886967.7969 371538.3802 0 268210.8307 1623071.14 1772198.87 4436689.558 774160.4727 357.1023_238.1 - - - - - 357.1023 238.1 4 357.1667_223.6 0 0 0 0 0 246120.2073 324035.1104 420515.8111 0 0 401986.9085 369327.4368 0 339094.3159 323825.815 356185.2071 0 0 414056.9466 0 372464.1844 411330.74 0 417125.047 405512.7308 394883.8345 440102.8182 477316.4769 0 0 385325.7883 0 0 399360.8775 0 410679.3752 0 382212.0722 298873.154 0 699321.1909 0 459726.9439 413888.5711 340814.2946 374770.9057 0 0 0 0 107932.6563 0 0 0 0 319099.1982 352715.8246 0 0 198666.0261 0 322625.0014 353604.5458 764236.5004 0 0 350647.0116 0 0 0 408569.9166 368592.3449 303743.2579 414640.732 0 396535.7926 0 311595.0993 0 367809.2007 0 396968.0243 0 0 0 0 0 0 452669.1262 405960.2627 0 0 361255.9839 219866.88 82449.04248 80460.17028 0 0 57495.21915 0 0 0 0 393296.7264 0 423188.7843 340336.963 0 0 244259.4215 0 286300.8483 384110.1036 245540.2083 371632.5545 937350.8276 0 300977.8607 301396.7111 488853.77 304856.1469 233264.386 435424.8315 396859.8056 445322.4164 386741.5331 423589.9568 0 331813.6863 0 385606.8735 225286.2705 0 0 314599.1935 0 372647.4611 241282.2766 406281.8001 387777.3965 345240.2778 326424.2313 346257.8931 190116.5271 215904.4788 0 0 0 0 0 96534.35397 365889.7983 0 369300.6923 387947.5755 0 288732.2151 208292.7773 323909.2588 663108.7968 336831.4868 550795.6433 353914.7868 334771.8278 386323.5485 366013.6681 390965.3865 0 238500.5134 474495.2076 455668.9816 297188.1703 417574.5349 379440.5216 465438.792 435121.1041 489040.0707 501037.351 265549.2704 334916.5746 496178.3928 457460.6205 508428.9799 340296.8597 445427.5512 347498.0114 407467.7111 211710.0338 203275.751 0 0 357.1667_223.6 - - - - - 357.1667 223.6 4 357.1998_184 0 4720924.227 3957612.395 3892894.88 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 3338047.098 3460631.192 6240622.228 3361764.267 4443508.769 4199104.51 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 3728966.837 4173838.459 4146892.287 4646764.769 4223857.669 4393562.626 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 0 0 0 2526602.495 3097734.379 4486809.608 4771054.836 4267970.767 4198903.349 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 0 0 0 0 0 0 0 0 3625782.088 4574865.067 5475698.219 0 357.1998_184 - - - - - 357.1998 184 4 357.2062_190.7 0 706969.966 466951.2995 331382.3817 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 594300.2307 0 0 187778.4105 0 0 462101.1037 0 0 0 323484.6984 0 0 266141.3029 0 0 0 0 0 0 0 0 0 0 0 0 405035.2646 492103.1632 935696.1251 292952.4897 647125.5605 772781.5351 0 0 0 0 0 0 0 557366.1312 0 0 519859.3914 0 0 0 0 0 0 1082939.121 379677.9217 379777.7232 0 0 345540.0794 0 294859.0644 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 803245.0269 602706.0947 378939.9955 581102.3795 1022170.573 1542813.649 0 0 0 0 0 0 481526.6267 0 0 167778.6483 0 0 0 110598.2898 344321.8348 0 0 0 0 0 0 0 0 612966.2569 470949.9276 0 0 0 543385.4999 778277.9793 0 508578.4619 467022.348 0 261832.0627 0 0 464284.9059 568428.6154 226007.0345 0 0 710353.0656 365370.2283 230969.2637 191616.1065 739605.0452 632275.487 0 0 0 0 0 0 0 226117.7549 0 0 1380597.475 0 0 0 0 0 0 0 0 0 0 0 0 418440.9916 0 0 0 328940.175 0 1297726.993 0 0 0 0 0 0 0 0 0 444761.7451 576819.6274 551022.04 0 357.2062_190.7 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-H;M-H;M-H Multiple NA;NA;NA 357.2062 190.7 3;3;3 357.2181_191.9 0 2376245.485 1255018.235 1179447.569 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 1177880.335 1295746.68 2567043.929 1691960.349 1351815.182 1373935.208 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 1685258.488 1915461.088 2487127.373 2296484.812 1498130.741 1405101.486 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 0 1037982.733 1201570.328 2482726.611 2437922.425 1452802.341 1393540.701 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 1402414.319 1617398.446 2940737.914 0 357.2181_191.9 C14970;C15285 2alpha-(Hydroxymethyl)-5alpha-androstane-3beta17beta-diol;17alpha-Methyl-5alpha-androstane-3beta11beta17beta-triol;U6952 M+Cl;M+Cl Multiple NA;NA 357.2181 191.9 2;2 357.2263_126.1 1057405.837 2250012.505 9204139.026 8940105.992 0 0 0 0 0 0 0 299695.466 385788.2023 0 0 0 0 0 0 0 336193.2869 0 0 425414.0689 361060.7028 352184.6754 354509.266 0 0 0 0 0 0 0 0 0 378783.8619 0 0 0 0 0 0 0 0 0 8344281.111 8380386.862 2122016.001 827916.0206 7128714.573 7773074.051 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 6897063.863 7512337.12 865856.8822 1135764.746 7641005.967 7832821.642 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 43246.53381 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 83758.29794 0 0 0 0 0 0 0 7277552.864 7476855.295 1002144.542 1286191.867 7970082.707 8138826.132 0 0 0 0 0 0 0 0 0 0 210621.8244 0 0 0 0 214607.6368 0 0 0 0 0 0 0 0 0 0 0 0 0 199042.0696 0 0 0 0 0 0 0 0 156073.8713 8317811.715 7991708.95 1000944.361 691177.2111 357.2263_126.1 - - - - - 357.2263 126.1 4 357.2435_213.6 0 263594.5606 0 0 0 0 0 0 0 891368.1893 536487.9965 804793.3287 0 0 0 0 0 0 0 987079.682 1361656.025 0 837356.9519 1562883.147 803176.6244 1503467.336 1552450.676 1350129.447 0 1359816.278 1234160.037 881194.2768 0 1558475.467 1316323.767 1003874.857 0 816416.7142 1639176.735 1202651.96 1467194.385 1211310.643 1579333.915 1785906.755 2108638.156 2116044.025 841424.0815 1934948.789 342135.0137 296376.801 793775.0939 2935002.589 0 1029886.25 373923.8561 0 1263543.694 1129697.001 907613.5364 1644773.263 1345970.474 1134616.898 2410369.679 0 681909.2752 837814.4322 1123991.812 651340.2464 837300.1375 1794242.204 969742.2794 1788703.209 1283407.942 1170243.347 1337176.116 1695906.304 1577504.812 2187581.914 1489755.608 1628049.857 502100.1868 1720576.575 1021391.397 1514089.604 1154563.433 1479605.132 1405408.039 1069652.164 2182398.31 1767658.756 561468.0987 956284.4426 1987894.162 1551308.341 615320.5038 883908.3575 711470.1244 539381.1412 569593.4405 633987.5166 636633.5051 1140344.466 0 0 1445326.716 942217.9565 982904.3587 1278889.886 1787369.794 625970.7093 1220468.334 1547689.951 1535007.614 1689707.221 1527718.693 1834346.233 1409353.182 1179464.915 1840865.044 1696789.141 1445013.163 600079.2125 1758521.065 1639158.648 1818829.71 1278773.437 1943784.461 1169418.34 1292162.383 1696753.514 2064144.772 2206105.467 1468516.309 1535748.861 1908861.438 983303.1868 753102.8509 2293323.462 1989009.058 2151927.196 1453980.692 2053626.795 1193236.525 856943.9602 1135967.913 340290.0471 122473.2078 770265.7096 0 513919.8965 675475.9849 877353.1719 1670496.477 2371288.933 1790454.287 1597709.32 1065411.88 1552983.294 1408773.979 2002480.527 1970203.007 1463213.85 1388793.108 2178722.091 1855301.538 1694317.127 1736792.816 1909137.403 2302667.65 1559762.748 1479413.85 1805335.606 1614749.894 2012616.213 1572549.629 1666922.331 1728823.845 1796997.952 2214080.263 891828.1936 1968202.604 1706905.21 1906959.497 1688673.41 0 1833834.277 1800459.721 763793.3879 693947.4604 1187659.35 0 357.2435_213.6 C14658;C14931;C15115;C15266;C15374 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-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA 357.2435 213.6 3;3;3;3;3 357.2627_209.5 0 0 219972.5456 0 0 0 0 0 0 0 0 453951.6042 0 0 0 0 0 986563.0773 0 0 265173.7382 0 0 0 0 276010.9292 263812.8505 0 0 314884.2512 0 0 0 0 0 392771.7029 0 0 257675.2441 0 315389.7065 0 0 0 0 0 346210.2276 0 600400.2375 0 0 0 0 0 0 0 0 0 0 273471.1761 0 0 1002203.171 0 0 0 0 0 0 0 0 267332.6798 285283.7461 0 0 371227.268 0 0 0 386651.1666 0 459992.9621 0 0 0 0 0 0 0 0 0 0 286733.2324 261486.3295 360438.0665 593859.2906 311782.8939 0 414462.8373 0 0 127451.9671 0 0 0 210689.3824 0 0 0 0 0 0 0 0 469769.9088 0 0 198866.2056 462147.3578 243960.7412 731301.1633 333061.9051 315444.7029 0 412578.6091 306233.11 217133.2724 0 450834.4099 0 0 0 0 0 533492.0627 0 0 335798.1568 598883.5918 500693.9872 250906.7131 298157.9274 556621.3666 399701.2498 803992.2057 575827.059 442600.6115 706616.4502 0 168186.9844 0 0 0 0 0 0 0 0 405572.098 0 0 367026.2933 197307.8495 0 156068.2437 0 0 0 0 231352.0231 339794.4534 440616.335 293369.2618 0 374816.7094 259144.6042 347115.4917 547236.1318 0 321674.8838 0 208116.8481 451970.5236 167796.2598 0 396837.5431 603810.8903 805874.5364 424084.4856 0 0 357.2627_209.5 - - - - - 357.2627 209.5 4 357.2779_260.4 8566321.504 12545214.09 10886576.13 11185910.53 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 14172549.83 12931674.78 11854474.16 7721046.676 13802059.98 13433125.5 0 364840.8203 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14047214.65 14522860.54 8065117.229 6690391.884 12492864.33 12075627.2 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 792344.7276 0 0 0 0 0 0 0 0 0 0 0 0 0 13412124.14 13514809.37 9703310.669 10209268.67 12700413.44 12293347.26 0 0 0 0 0 0 0 0 0 0 1615713.86 0 0 0 0 0 0 0 0 0 0 0 0 1633353.662 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14186490.38 14869331.66 12794166.76 9558825.826 357.2779_260.4 C19660 Bufanolide M-H Unique NA 357.2779 260.4 2 357.2814_221.8 0 2770304.325 0 0 824094.9023 0 0 0 897036.0668 978137.5295 1012172.95 959552.4742 0 0 0 585477.5031 737712.427 798821.0474 0 585302.5281 1042118.006 0 1001307.227 959471.4879 719516.5146 775307.53 1033941.733 0 0 503688.3998 919978.0364 1018336.639 0 930521.4866 646246.5755 1127484.252 547851.1944 849670.2269 826785.4678 801010.4637 951102.2226 0 0 740357.6698 0 899432.7783 0 0 2325655.553 1403160.97 0 0 945829.6076 1074040.658 657962.4618 0 0 904943.2157 0 463576.0581 0 845116.6642 1516491.51 0 638003.6484 880099.1881 656997.577 754826.0286 744809.1129 956488.7943 1014421.792 943269.762 1031528.818 685601.3663 941331.8624 906249.3763 1048583.369 0 806578.7377 861407.1786 645578.9732 832141.3476 821609.6543 869459.5874 1005676.299 855385.4255 0 861405.3309 1123818.883 966660.5497 994735.7033 926678.6219 1020472 922151.313 16090793.7 0 1853169.408 1919925.38 0 0 1206470.537 1559523.064 0 0 1344764.729 1241510.174 1235150.142 1124057.318 1064405.486 980621.9117 1027119.892 1033502.504 947976.2563 692988.3979 1145859.808 0 818652.093 1330428.69 1333200.008 1259397.042 1438818.689 1084417.634 953182.7014 1128911.264 682590.0592 1211516.413 978617.8117 1053103.195 778776.8249 1051468.403 933548.392 1261624.434 1288001.882 0 1279587.071 0 672245.4107 1306271.858 1257035.175 1399420.109 994272.2715 1204115.193 0 0 10269190.99 1625484.205 706752.508 0 1130633.693 1194308.851 885438.8967 975389.6724 1245541.736 0 874377.8708 784668.6044 800971.3395 931349.2424 804109.9772 0 1021953.051 1020390.243 990548.9852 0 1023236.76 986439.6425 955727.1823 852531.2329 1057675.293 935011.191 929622.5617 822654.1049 1006723.718 779185.7545 1060981.243 1053337.954 1053022.247 1188497.396 1224432.77 1073361.848 1117787.513 1037039.395 870776.3609 1004562.91 965277.9769 825371.6369 1091378.734 646768.9042 703335.5082 17187901.02 0 357.2814_221.8 - - - - - 357.2814 221.8 4 357.2993_278.5 14905957.85 8005470.454 3508749.825 4104672.213 3981346.34 5211245.505 9428295.586 9205869.779 9793595.244 9415218.402 8862891.43 8012076.218 9208282.352 8733194.348 10467429.26 8536577.495 9167161.514 9915334.656 9853033.659 10672082.08 10047884.61 7856247.316 10576576.26 11048527.04 6317617.75 5619670.528 11157936.78 10426089.53 9299865.857 9040012.603 10932304.54 10515701.39 10045127.88 10229194.59 9391023.779 8375992.342 9957730.362 7923549.766 7493352.402 6563992.977 6366320.467 6315159.456 5380532.706 5199447.886 3731544.22 3790621.25 4543912.967 3148751 3333222.002 2881285.217 2668595.286 3457648.887 2491399.972 3120116.285 5799077.936 6818715.635 6667033.563 6699212.355 7134800.362 6502904.971 7071835.6 6563045.058 6544658.031 10974982.18 11851984.75 12288756.75 11330107.82 11735066.26 10703538.15 11094544.43 11096431.25 9311177.779 6451019.261 6162837.996 10097340.32 10028101.74 9296583.48 9628634.816 9430535.765 9529902.23 9461277.577 9392147.245 8961181.849 9880469.077 9437701.295 10079639.6 9877593.406 10027855.88 10332271.55 9117184.549 11135913.46 10683026.13 5701327.647 5696547.778 5687494.857 5897414.241 5347209.372 4256651.971 2890814.244 2877990.833 2083828.236 2120953.174 7813783.707 9856686.346 9912260.091 10596963.59 9958808.781 11339676.65 9110614.796 9809736.144 9023555.585 8996141.897 7753940.066 8333216.484 8529774.204 10380068.44 10357226.58 8894339.335 9220664.724 9200331.871 5234273.695 4680143.352 9932163.984 10449497 10060441.73 8637470.658 9185618.079 9346370.116 9604400.399 9182931.008 8951314.326 9711218.171 10444085.91 10720147.65 9469503.506 9459454.789 10908783.86 10206552.82 9853110.74 10907151.77 3624120.094 3486475.604 5003666.249 4486994.441 5672980.318 4548281.809 3733007.866 4023505.789 3458408.19 3424136.712 8357068.689 10976629.86 11575894.49 12104578.7 11942724.54 10691596.64 10956081.8 10047181.58 10613360.45 12135357.56 9362069.739 8920916.949 9988587.7 10876801.64 10629732.19 11271017.98 11485560.73 6392239.396 6573731.483 7485768.002 6393078.432 6236152.295 8326404.366 7356564.733 6882072.972 7517599.165 7594351.248 8613536.929 6924994.599 7962562.286 7914534.473 7550842.471 8422736.891 9190429.309 7486545.164 3653799.67 4427821.722 5224616.679 5445396.908 4929010.375 7731488.501 357.2993_278.5 - - - - - 357.2993 278.5 4 357.4618_20.1 144763.2087 0 0 0 136280.4789 819657.5013 207531.5062 189598.1235 1452224.058 171574.3415 155415.7462 213269.7311 123714.5269 161485.9585 183893.0974 140337.6805 159912.3826 177749.9824 182672.5946 159420.9064 155248.8551 142576.8017 148081.738 157562.8979 1381728.302 117755.5752 168064.2464 171457.2486 181716.7846 185226.6554 196806.5147 171965.9971 176461.2876 532231.6776 182206.0176 396069.0144 167504.5783 169665.189 202045.6367 147444.2323 159100.359 148402.5098 128529.6918 155426.962 231234.2937 139432.7901 0 0 0 130485.027 0 611211.7411 174778.0569 179465.3695 204848.6745 199247.3298 194787.9151 231786.6883 211920.5248 158995.7495 227510.0189 168220.2734 222069.7587 209795.0036 205775.2151 244096.223 235450.1386 184645.6981 205612.9103 200756.276 205002.742 278817.5432 223300.163 183727.3949 209950.5965 213798.9278 219909.1528 206631.5862 245453.2372 191920.4293 269525.2906 236486.8145 196304.7934 183247.1924 234503.1574 145956.1486 256655.3164 245031.3058 234767.0552 190091.1448 264190.2844 176026.1561 177417.6448 158721.4789 1959815.562 458809.8602 534564.0812 741620.1014 724309.0509 141895.3985 239452.6673 478070.0184 237008.4055 173050.7477 139953.2354 232297.7611 244769.4886 319915.2422 306737.0442 779727.5619 197714.1376 226167.8679 140570.1355 199004.0771 206223.3225 269423.4169 275772.8205 364236.1739 229307.877 235292.6914 213048.963 245532.0983 226734.9367 227973.7832 264685.0183 171481.374 212974.5313 176513.084 153694.0867 109197.1682 143003.0433 218377.7691 187100.6799 326414.1401 153762.2106 263885.1927 274848.7319 221293.8522 195252.8449 166819.9302 59894.98869 125736.1473 0 0 1340185.436 0 0 773513.4704 230258.0805 211327.8685 256151.9573 235282.6847 235924.7998 238193.9246 246802.6122 234702.5559 228684.0507 168263.2388 178229.2688 178520.1279 193553.1459 172554.6025 197823.3177 213822.1574 200421.9769 99370.95703 244047.6626 199705.1602 204074.934 149910.5066 147041.1207 151571.9531 192807.7201 163258.767 163306.4488 849531.0053 201094.8203 286744.0827 167572.6471 141155.065 144695.705 176758.0198 157035.7598 816448.2996 154513.3915 149340.9737 121190.6873 844401.5012 0 935921.4552 158255.8845 357.4618_20.1 - - - - - 357.4618 20.1 4 357.7342_32.6 0 0 0 0 0 0 2383371.279 1530370.494 1575506.185 2861048.038 1855269.628 724119.8784 1504808.823 1816558.82 2823388.683 2194095.092 1652812.246 2567111.797 2645367.895 2381458.771 0 0 849995.1255 1418244.587 0 0 1196689.544 2011197.346 2094525.919 2743147.184 2113174.889 3145340.311 2302729.482 1873839.733 2045833.62 2691721.546 2777527.482 8505364.153 1795751.36 1523489.363 2748690.899 1483442.847 1254893.313 1824332.698 0 0 0 0 0 0 0 0 1444995.567 1372435.655 1296588.016 1345082.088 2460344.558 1063164.539 1760827.418 3536778.383 1254097.298 2604729.024 3304572.454 5520803.903 3231654.98 1343763.595 1716201.449 3580528.269 2338390.117 2145308.31 1367894.279 1174682.784 3808699.388 3809914.867 1636889.028 2447358.294 1150961.858 1400958.252 3116606.189 822339.1937 1160097.955 1447276.602 3088680.984 2662217.089 1401297.188 2809152.083 1273304.442 1294880.459 1100079.597 2267121.565 1816231.738 2671790.078 5584655.871 2445468.162 0 0 0 0 0 0 1269993.427 1463195.6 4058406.153 2294062.733 2274463.789 1546335.715 2453972.893 1425109.32 1975558.828 0 3319561.857 1163831.524 3325788.902 1633028.157 2101432.657 843969.3131 769042.5008 1861891.549 3076548.396 6157296.71 2022691.588 1867908.713 4106730.498 1335045.235 1926012.854 2655374.404 1463388.556 3678015.163 4493342.187 2817873.383 1774541.535 1161289.251 2047218.515 1836032.553 2529829.361 2214599.775 764440.5549 1607743.796 0 2424825.614 1698913.143 2765089.481 0 0 0 0 0 0 1669545.978 1600855.171 3707602.086 900801.4715 1345635.243 2072485.298 1837638.053 0 2848288.9 2086743.148 2213917.769 3137703.407 4278600.748 3589935.706 1071986.376 2971007.762 2104432.647 1944282.895 2151009.247 1181523.354 2742032.287 1802218.978 2751536.398 1605020.447 1391511.104 3916868.141 1142116.75 4200634.055 3810673.02 1399914.163 249721.8158 1073555.964 0 1982942.105 2203625.881 1483815.953 4302556.517 671762.3625 3375783.139 0 0 0 626631.7538 357.7342_32.6 - - - - - 357.7342 32.6 4 357.8476_25.1 2679509.884 0 1465978.872 889835.633 1934157.631 2280078.896 2235739.201 2613917.933 3008581.192 2102560.289 2709546.392 2272841.499 2787342.916 2771401.85 3386014.071 3407095.257 2877277.353 2139692.036 2213349.693 1832949.197 3279753.595 3125343.844 2760576.007 3657237.34 2032694.274 3111422.685 1844132.975 3041794.936 1898344.378 3335880.764 2225241.04 2116609.951 2999086.961 3708210.468 2366941.575 1633146.562 2245255.651 2255607.104 2049205.572 4273677.784 2270900.569 2690703.835 2539544.407 2545736.378 2497294.224 1859929.742 1070151.055 1309246.965 0 0 1807183.575 1730668.077 2277508.623 2057204.413 2611923.547 2936552.826 3156390.932 1954486.84 2053214.28 1541245.574 3495730.749 2155946.795 2601604.378 2370377.868 2816088.294 2300290.533 2415909.619 2631618.38 2369123.504 2100346.602 2294503.766 3600201.59 3918942.79 1917845.698 2042900.577 3024164.091 2966663.767 1795428.555 2641355.921 2021992.197 2272109.973 2236893.384 2516918.02 2236568.677 3374648.509 1804310.417 2517313.789 2809470.629 2118772.129 3225626.233 3765869.157 2418527.311 3720452.567 2492851.133 1475551.065 1895590.388 0 0 980317.6798 707469.0285 1979034.407 1858073.196 4210847.652 2946879.892 2121326.685 2621495.179 2522275.543 3433502.049 2500606.905 1732525.004 2827306.003 1579851.3 2380090.951 2290436.692 2339440.869 2014138.64 3956257.188 3039893.813 2457354.021 2188167.47 2031874.052 2280843.821 2066726.635 3035714.665 2352338.414 3119962.838 2647083.296 3261341.31 2175253.887 4199371.033 3230516.656 2012983.111 2116362.038 1900237.761 2274513.237 2609534.735 2655648.182 2097301.166 2329292.382 3450354.968 2730976.715 2974328.081 1780644.396 1967230.528 0 1671196.297 1255187.502 1224572.469 3053146.647 2439791.632 2639911.289 2463051.385 2081261.465 3632005.681 2070363.171 2494762.057 2777739.218 2379854.485 2827383.43 2252669.847 2931858.509 2439433.97 2177013.452 2509282.277 2097920.354 2201486.846 3332715.603 1919840.599 1917454.233 3152933.023 1599992.416 2774849.056 2245794.252 2856702.256 3866306.401 2439912.558 2728697.077 2867296.226 1525782.38 2639934.67 3167337.067 2794992.506 3784665.095 2405387.35 3181898.205 3828222.834 2167179.377 1249354.571 881731.5929 0 1810388.933 357.8476_25.1 - - - - - 357.8476 25.1 4 357.8688_153.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 109882.645 0 0 0 134938.8302 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166054.9287 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 82387.16916 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198402.5327 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98354.9003 0 0 0 0 118023.0765 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116803.6852 0 0 0 149802.4463 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357.8688_153.9 C03224;C17080;C17099 35-Dibromo-L-tyrosine;35-Dibromo-tyrosine;35-Dibromotyrosine;Aeroplysinin 1 M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;NA 357.8688 153.9 4;4;4 357.9784_21.3 507015.2363 0 0 0 610728.8039 435682.4138 430578.1548 431141.5494 450527.568 473655.6398 732782.9266 338120.7089 329364.1492 428455.393 460363.6999 407080.1045 405083.879 333077.7117 447757.4107 388659.5613 445538.8771 505553.781 400936.9361 430753.9147 584745.2363 589357.5282 392761.4273 421744.6834 462071.2725 483150.1502 0 443959.9811 347710.1884 4099835.485 135175.3164 464316.2904 383267.987 533799.7553 430644.2319 588674.2851 472342.7912 2435307.723 423946.3633 440982.7641 929331.1417 889922.9447 0 0 0 0 0 0 571572.6817 300848.7773 4090796.855 401060.3387 435898.3156 363803.1165 1632607.444 322221.304 455351.0361 207348.2492 0 631723.4971 415607.201 301582.4163 420588.1866 373918.1643 429586.9039 439116.0987 305333.1457 535786.0883 393349.7222 378733.3758 389695.2828 482842.3944 514439.6621 361197.9926 412954.8138 413384.0632 475745.8478 454548.2657 398726.4496 535538.4851 413705.3829 1401911.131 457887.7341 3607897.319 435163.9712 456820.7831 472455.4063 507382.9719 386371.6865 418323.7816 0 0 0 0 0 0 395030.3737 274267.2463 491021.5488 0 303196.0629 460388.911 489364.2388 499494.424 491642.7249 541756.8114 0 3199068.165 479619.5918 5037739.231 455266.8002 470598.1092 487045.6858 446375.0445 464066.6544 506158.9679 415644.6212 379537.3965 447200.1972 481981.5738 412015.0701 442907.1617 408857.6353 468356.888 433106.197 370530.7638 484622.3426 317042.3772 566093.6323 485411.6313 528276.4222 448360.7345 453793.8536 457415.8397 465649.9949 497457.4596 409557.8242 406296.1596 464913.1013 794893.9033 0 0 742580.4806 580525.0843 451314.4817 364134.0569 692879.098 419510.9848 433831.204 547450.0589 541602.5564 0 0 614201.0048 678990.6825 729000.633 896294.0388 573125.1898 766369.8135 607154.1004 741005.6386 589963.6277 630832.1387 335531.8311 484186.9796 580711.3713 4306656.639 503456.7023 486823.6577 1048086.93 748905.6422 668316.9127 602236.6002 554019.7819 0 590040.0532 626473.9772 962933.6901 622011.2084 0 951839.1026 482391.9368 512051.6998 160200.3783 0 0 711973.042 357.9784_21.3 - - - - - 357.9784 21.3 4 358.0033_26.5 2447290.966 4086016.511 2438381.04 2015751.814 0 0 3152259.241 0 0 3418660.261 1267411.067 843768.9784 1347161.289 1266854.011 696614.6269 4035502.448 1142624.622 0 0 1149472.107 2089412.622 0 2523933.618 2721895.395 0 0 2673908.111 3986087.663 3049574.042 2016951.598 0 1797402.238 2773110.412 1062784.647 0 3266542.476 4469600.646 0 0 0 0 2709645.358 888209.2031 2273311.334 0 0 1437017.143 2231890.968 2684777.747 2622460.881 2687799.79 1838849.377 0 0 0 0 1640040.258 3070395.763 0 1497526.16 0 0 0 0 0 0 1593836.824 1473095.108 1599322.575 5847819.169 2515158.688 4219569.152 0 0 2469721.789 3012740.342 0 4760028.225 1017246.982 1359046.741 3864010.546 3503311.533 539306.2018 4354616.271 3315543.615 2323013.428 2401539.082 0 0 3368675.987 2567041.044 1382738.537 518721.8623 0 2027571.64 1671505.585 1164645.082 2050900.749 1529583.181 1586298.009 0 0 1878340.079 0 3494817.197 0 0 0 0 0 4334201.736 0 2341101.196 1085134.788 2670216.768 2831794.516 4740035.562 1445489.578 1777554.491 6652408.055 0 0 1554252.492 1612698.429 1379721.692 3035765.887 0 2282251.037 2704530.262 1479699.41 0 2904259.243 3030651.66 1288384.672 1612344.326 1159696.008 2204096.237 2590783.34 3469458.669 0 0 0 1625035.512 1814934.978 2032759.509 2414765.144 1970279.195 1865564.392 0 0 0 0 0 0 2799029.406 0 0 3137949.637 2851556.66 4247688.392 0 0 0 0 1511380.044 1824169.572 2070191.391 0 0 3622720.059 0 0 1972594.642 4366214.365 1497702.936 2648007.94 0 0 0 2170434.188 2304110.077 3831613.837 2383389.722 0 0 0 0 1664854.535 1962076.654 2099278.469 2439570.962 358.0033_26.5 - - - - - 358.0033 26.5 4 358.0249_42.5 0 0 0 0 0 0 1894960.471 0 6123104.047 3839026.128 0 0 0 0 0 3962837.591 0 1726510.261 0 0 1716640.642 4612769.38 2769042.056 0 0 0 4348811.084 1772020.303 0 0 6132981.903 0 3353111.285 0 3586937.523 4147368.346 4994672.317 4036291.49 5064594.805 0 7679134.228 0 0 1405124.936 0 0 0 0 0 0 0 0 0 0 0 0 0 4704906.945 0 0 1135982.343 3006524.418 6058964.749 3458664.217 0 4259349.742 0 3800041.806 3144212.271 0 2084997.721 0 0 0 699956.4044 4029313.255 2998660.793 0 0 4270279.655 0 0 0 4180241.987 0 0 7559939.439 4695691.207 3599652.062 5378509.798 0 0 0 0 0 0 0 0 0 0 0 0 3898207.862 0 5366249.189 5869158.344 7310530.097 3440209.967 0 3061633.572 0 0 3874208.88 0 3560476.597 3785210.518 0 0 6962093.179 0 0 0 6243854.93 1000733.253 0 2407890.705 3010432.761 3083174.369 5812467.296 0 3956906.201 3388810.415 4127142.685 4323379.542 0 5189559.813 0 4167116.146 2120531.435 4602126.778 0 0 0 0 0 0 0 0 0 0 0 0 3150932.952 0 1018348.608 6168781.742 0 3388920.303 640807.8765 4708080.172 0 3415506.807 0 2836463.348 3240941.772 0 2197398.892 0 0 4380381.219 0 5500061.536 4569389.584 0 0 0 0 7062842.764 7444287.609 2065376.761 4267072.9 3692724.947 3513720.394 4166624 4478671.641 0 0 943511.7299 0 0 0 358.0249_42.5 C13830 BMS 204352;Flindokalner M-H Unique NA 358.0249 42.5 2 358.0309_34.7 0 3717115.519 7444054.039 7767993.462 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 7135217.118 7505744.786 6043775.002 4646865.297 6608082.59 7303041.721 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4437522.147 5898579.905 3483517.137 3751210.139 7173598.078 7328814.844 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 4452961.381 6304058.351 4021753.786 4275397.165 7486554.25 7430463.343 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 5888430.302 7199774.53 4876657.705 0 358.0309_34.7 C18615 Triflumuron;Trifluron M_[-0] Unique NA 358.0309 34.7 2 358.102_238.6 0 0 0 0 0 0 938356.5187 0 0 0 0 0 0 0 0 0 119500.8286 0 0 575127.1089 0 0 0 218557.3372 51073.69981 96498.14602 0 0 0 515201.473 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1130119.792 0 0 0 0 0 0 0 0 0 0 1441088.084 0 0 0 1554578.247 0 0 217482.9839 409522.7522 26441.082 192793.1964 171259.0872 0 427538.9379 581009.7736 0 262039.1149 0 777487.0427 67531.76433 0 118136.8784 138993.0478 474057.7934 162729.8264 0 147386.4668 0 0 146493.5499 192229.5161 176473.5528 465155.7079 0 37349.47981 0 0 0 0 0 0 0 0 0 203236.3108 145823.0827 259270.0361 0 443898.9797 459962.73 163299.0212 625580.1008 0 0 0 1170227.736 160197.9855 277104.3477 2336347.621 0 18080.89735 563252.9597 392081.9742 0 252640.4268 243057.1583 70191.78041 0 223588.8641 246918.4235 146322.7037 294861.9067 172101.0482 347392.1563 264596.3116 176499.5811 72052.22675 75535.27413 1529557.99 158087.145 0 0 0 0 0 0 0 0 0 0 217424.5946 0 0 0 0 0 0 0 0 156177.5106 0 0 0 0 0 0 269826.7881 0 154268.0819 191491.7274 0 0 0 0 171369.4356 202854.3365 241258.8088 128176.9605 0 461809.7479 198816.9065 0 0 339773.8041 0 0 0 0 0 0 0 0 358.102_238.6 C11694 Quinoline-3-carboxamides M-H Unique NA 358.102 238.6 3 358.2032_183.8 0 902041.9939 659089.6087 660131.8307 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 609977.7557 685782.7286 1211027.708 665072.9247 820199.0506 798110.1588 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 784323.0653 708379.0028 684482.6224 884235.8519 824061.9786 734717.3747 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 596951.6233 636539.7954 796924.6528 789086.205 769949.1698 801048.1651 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 547107.471 755335.2217 1036917.522 0 358.2032_183.8 C06497 WIN I(S);WIN 52084 (S);5-(7-(4-(4-Methyl-45-dihydrooxazol-2-yl)phenoxy)heptyl)-3-methylisoxazole M_[+2] Unique NA 358.2032 183.8 2 358.2071_96.9 0 340490.039 384697.9735 528507.6636 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185323.3774 345046.388 692793.0987 469000.8733 428935.0727 457568.5706 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 569800.9611 427163.3958 252230.5802 255617.4835 387561.5255 390794.0537 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 490601.0668 446670.8103 367746.1228 749292.1859 524259.6531 533514.9242 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 481476.4762 475396.6529 313562.7775 0 358.2071_96.9 - - - - - 358.2071 96.9 4 358.2116_178.4 0 57150.81682 0 0 0 0 0 0 372932.3949 0 0 0 0 0 0 0 0 83403.73652 0 110420.7077 0 66053.30934 65979.21177 89375.60638 0 0 90491.94019 58936.46389 0 112133.4168 0 0 0 0 89222.77289 145342.5792 82910.68039 0 0 0 0 0 112825.6898 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 80606.25657 63639.89044 0 0 0 0 103212.6205 0 0 0 0 0 113445.5336 57175.43275 0 0 123054.4312 0 0 136428.2558 0 132105.6801 0 0 128628.2303 48732.57378 0 77214.99955 0 61689.71603 0 97193.24011 65637.27765 0 0 0 0 0 0 0 128829.2469 32078.85662 0 0 51549.85462 77101.70817 86014.04596 54253.52552 0 172476.2232 152880.6192 0 0 0 0 108377.4269 0 84656.20058 82814.75549 44090.31924 35375.90875 30027.06369 0 0 0 94101.41956 106510.7401 0 44788.27341 0 0 99962.31136 0 105942.1999 119766.6606 82730.61636 132143.1268 72933.21499 329355.6452 0 0 109718.8452 0 0 62592.5152 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272693.5289 0 0 0 0 0 96965.91559 0 0 0 0 0 0 0 0 48862.25146 0 0 0 248497.8866 0 0 0 56940.60486 62167.15469 0 0 0 0 49026.4204 0 0 0 358.2116_178.4 - - - - - 358.2116 178.4 4 358.2297_129.5 154512.3421 266790.4209 1754774.203 1644120.154 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 1585344.824 1576019.806 206149.522 48219.02659 1634273.159 1647430.38 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 1571231.552 1568142.893 53068.58841 72651.92268 1575962.495 1613361.712 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1365723.846 1276649.608 52671.69245 47146.64201 1484096.093 1446329.875 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1603377.255 1579003.641 0 0 358.2297_129.5 - - - - - 358.2297 129.5 4 358.2813_264.1 2316560.892 3142030.179 2685396.194 2820272.726 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 3179654.393 3226054.067 2931823.577 1667653.802 3038484.448 2980325.593 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3196743.66 3592624.902 1630180.658 1756128.48 2723184.316 2945035.641 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 0 0 0 0 0 0 0 0 0 2863408.088 2816639.38 1968247.899 2277638.302 2797144.726 2712737.352 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3241591.094 3254367.604 2663506.15 1607304.967 358.2813_264.1 C19660 Bufanolide M_[-0] Unique NA 358.2813 264.1 2 358.3024_278.2 2248145.834 1438147.431 0 3132046.826 811612.8116 1975710.967 2351724.686 2289311.555 1930317.551 1578445.825 2401201.069 1801336.111 2081743.425 2358421.726 2537683.736 2533309.46 2505080.179 2244750.1 1947301.469 2432101.512 2502361.802 2281358.241 2072585.064 1279289.761 1325238.024 1445400.243 2823103.801 2523038.32 2019146.991 1708022.845 2355077.835 1889008.335 2645702.903 2117797.028 2073492.63 1696181.903 1275834.16 2492204.532 2664762.095 1909797.489 2124289.781 1933013.71 1975697.389 1949833.149 1216878.481 1193914.071 0 1560232.943 0 0 1708934.516 178179.7107 1038970.181 1063554.172 2199147.225 3443807.221 2250711.028 3203320.924 2149954.951 1575567.47 2390734.924 2178850.187 1711233.351 2719023.623 2603989.789 2491328.572 2614143.747 2350660.038 2061000.684 2161308.632 3096847.581 1898292.63 1164301.366 1444105.152 2394014.675 2160991.026 1595607.089 1734778.235 1700399.587 2154351.398 2984556.542 2053458.272 1331116.54 2032766.402 2278980.116 1938185.872 2023303.49 2009931.418 1876495.303 1841578.973 2166421.867 2883614.47 1528933.445 1499898.985 1303142.579 870521.8379 1393402.076 2091723.568 966412.9013 1613329.488 1081010.973 1158884.569 1594024.29 2437322.011 2395637.841 2036459.67 2536567.405 2196968.58 2241195.154 1424097.187 2012157.243 2233378.061 2490104.958 2181671.836 2048643.633 2454171.649 2543762.972 2143949.387 1810034.08 2204181.442 1129794.298 1374528.215 2528633.661 2268912.843 2047923.488 1791129.986 2169512.895 2082678.879 2314710.343 1864086.574 2502480.642 2344456.73 2144479.284 3052879.334 1778624.403 1934476.103 2624748.613 2230118.823 2472664.705 2227776.602 1514601.848 1268134.356 0 1574656.903 1654126.815 0 0 0 1647567.642 1947875.805 1958443.169 1698962.084 2254492.7 1782401.171 2529409.643 2194864.516 2116333.378 2367299.034 2196079.651 1726935.276 2362923.262 1136205.803 2076872.83 2071103.002 2064130.272 1739990.41 2075702.043 1065594.912 1443122.429 2096849.006 3167170.021 1806942.744 2087681.815 2172229.295 2432735.278 2707560.772 2328754.502 2365035.757 2757055.131 2267466.479 2681470.077 1637628.184 1999338.451 2548611.717 2356308.375 1236186.388 1562088.854 1599394.088 0 1258700.187 0 358.3024_278.2 - - - - - 358.3024 278.2 4 358.4602_20.4 241929.036 0 0 0 907497.9815 199729.5853 267189.2117 235104.5166 286114.5009 234871.6826 212994.525 408049.138 189278.8805 225744.3277 239478.8928 202740.8165 179799.0866 268877.5327 242500.8973 269897.253 219385.4763 223619.5805 196290.0627 238436.5266 144400.4102 618926.1266 215243.7142 233824.6994 281398.2391 222348.3378 236523.7264 247730.9767 217845.3423 241146.9865 252171.3115 719255.1358 194406.9439 222859.2973 260026.5444 222368.785 252228.9154 192439.1782 238506.003 227938.9911 1127285.761 172797.3584 0 0 0 180636.4617 528832.9809 2380772.959 222528.4319 185255.1172 262148.0041 257962.4187 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1465890.961 1652517.83 1368305.116 1543845.551 1267401.25 611297.7234 1074467.192 239905.1049 884724.5583 658404.1562 420824.7024 514438.2449 507777.7762 221771.7109 233095.6991 296462.4925 246979.172 205049.6451 182804.6925 200619.0632 1444067.501 1756923.655 205099.0922 228232.008 329617.9839 202346.1382 215399.8824 201046.2149 237081.5547 224045.9809 222501.5028 222840.1859 164154.7845 250302.4063 323228.2829 145338.0668 118658.66 238344.0948 137485.8032 203548.6567 283827.5596 279416.0417 0 363437.7349 0 344432.3888 0 0 1514412.491 1584388.183 1066881.396 1351419.559 1329734.267 1371103.225 1029711.603 850640.7696 198039.7343 0 293211.3617 213564.8655 689168.1925 237007.9994 124307.0939 205413.7858 285911.9579 365106.4737 131052.7824 202605.8382 1168803.121 1955133.015 285519.5066 492586.9791 266060.0992 174609.1992 111190.5298 208150.8654 0 781802.7456 426686.9848 143055.3016 271954.2693 94993.56996 251960.8321 138128.2434 204175.9581 137357.987 116133.3364 162709.0449 205083.3835 172891.6739 0 0 0 0 0 0 1276522.51 1404310.063 852144.4289 1623058.524 1452600.795 1203827.89 657400.7858 0 925239.8502 551190.2372 1187102.706 0 178297.3599 572105.9284 562601.2178 215913.8445 401112.991 0 0 916307.1935 1682730.656 360143.5816 355564.382 410489.1754 488493.3284 608008.4999 381797.9092 332827.1823 532803.3809 626458.4949 1100144.101 322585.2192 553047.0341 474050.652 560228.9323 257806.6359 0 495592.8868 426118.5136 0 0 0 0 358.8707_162.8 - - - - - 358.8707 162.8 4 358.8858_26.7 0 8867930.15 1957297.495 2251409.544 0 0 0 1106706.807 0 0 0 0 0 0 0 0 3052533.12 1480781.765 1400215.586 1916460.999 0 0 0 0 0 0 0 0 0 0 0 0 0 3237292.01 0 0 0 0 0 0 0 0 1368915.803 0 0 0 2177271.59 1337492.418 9883141.485 8604928.248 2040010.644 0 0 0 0 1565474.137 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1584930.794 0 8288201.123 9327666.505 1501764.704 1857179.757 0 0 1740949.365 0 0 0 0 0 0 0 0 2037811.11 0 1106923.905 0 0 0 0 0 0 0 0 0 0 5796626.723 2114233.845 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1848445.805 1978599.22 9059068.929 9045201.038 1958271.543 1902332.067 0 0 0 0 0 0 471185.1348 0 0 0 3506123.343 0 0 0 0 0 0 0 1800494.769 0 0 0 4061140.767 0 0 2708338.849 0 0 0 0 0 1994287.36 0 0 0 0 0 0 0 1106055.126 1684787.954 9922532.27 2180463.761 358.8858_26.7 - - - - - 358.8858 26.7 4 358.8967_19 0 0 0 0 0 0 28876.35095 0 0 0 0 0 491455.7388 0 0 0 0 0 0 851294.9044 0 0 62536.53457 0 0 0 0 0 0 0 167622.25 948678.6981 0 0 0 0 45979.29812 816804.4222 0 0 102954.0249 0 0 0 0 0 0 0 0 0 1384173.067 0 0 0 255226.8717 0 0 0 186826.3791 209518.2447 0 0 0 0 0 0 0 0 0 316118.2516 0 0 160472.3884 0 171351.5435 0 0 0 0 0 0 0 593927.6914 0 349561.2551 3459697.727 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28373.05589 0 98432.19165 0 0 0 0 0 0 0 0 0 1816737.053 0 0 0 342612.3684 0 0 0 0 0 0 0 2538331.079 0 0 0 0 0 0 0 0 0 0 0 0 0 951725.8482 0 0 0 0 0 0 0 0 0 0 0 354409.5524 0 0 0 315148.742 0 36063.79557 953366.2905 0 469837.269 0 639693.0936 0 339340.2216 0 347841.563 0 26675.1348 102458.9522 0 519461.4923 0 0 1272122.876 0 1486028.648 0 0 0 0 1424738.416 620760.9213 0 0 0 0 0 0 0 0 0 358.8967_19 - - - - - 358.8967 19 4 358.9099_74.7 0 0 0 0 698728.0457 450868.0294 277208.042 220410.2162 0 191983.6335 0 226097.525 210480.3303 383752.9408 324503.0803 0 326439.2273 324965.842 338446.0686 398245.6354 406816.0126 380433.6735 223688.0402 0 343800.971 0 0 279376.3692 0 0 288241.6448 325972.5303 0 0 282557.9023 0 332120.0182 0 0 265659.7812 240849.2088 255032.0019 459648.328 323162.0181 649009.1343 215205.9604 0 0 0 0 0 0 327056.8545 254448.6986 362827.2889 315939.1589 530459.5317 0 330822.2684 466304.4788 446707.578 211970.7414 479647.925 0 0 0 0 0 0 0 261620.0782 327059.7548 135597.7155 0 300523.1309 251106.9007 0 256557.3521 0 0 0 0 0 0 295744.2656 206500.5321 301170.4275 0 217350.8621 0 0 0 248607.6215 269384.9187 0 0 0 0 0 0 237631.9935 0 368655.7184 0 0 345460.0911 0 145941.7885 0 0 0 0 378745.2015 0 0 0 243024.8694 437280.045 0 278633.3898 0 0 294679.2511 0 397917.8597 0 0 0 0 0 0 0 0 0 267504.6585 0 0 0 451759.8677 192643.5856 243920.2875 0 0 0 0 0 0 0 266623.6539 0 359695.5488 0 0 0 341641.6522 356774.8691 409794.897 0 0 206596.2839 419827.3564 333259.9288 0 0 321177.3426 213111.4811 291574.9706 267446.0413 0 0 0 0 0 299005.0708 0 0 112040.8011 0 0 372470.5714 0 0 0 0 0 0 380862.7863 0 0 0 0 358.9099_74.7 - - - - - 358.9099 74.7 4 358.934_54.6 2339993.57 0 0 0 0 0 176504.9012 231865.8088 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248343.2691 0 0 0 292675.8946 0 0 0 0 149592.3381 0 0 0 0 0 0 0 0 0 0 0 117399.0103 0 138495.4777 0 0 0 0 0 0 616665.4545 344097.7339 0 460527.994 0 0 0 503618.0584 0 0 0 374879.1199 288951.5447 0 0 335425.3959 0 0 206636.9311 108956.5414 477997.8702 0 218289.1549 0 0 321533.7205 208108.8784 0 1362036.174 0 146073.6068 0 803134.8725 0 0 0 0 275323.8047 0 0 558437.866 226948.8806 0 0 0 0 306436.447 0 385826.7355 415559.4884 284092.1032 0 0 285255.4682 271063.0103 0 408948.8379 282519.3289 0 0 260734.7491 0 308192.5033 0 320733.4391 320971.0711 170261.252 394241.0481 540048.6673 481755.4525 271187.777 295626.3762 184880.5745 0 213955.7733 356832.8632 0 0 0 226321.3613 0 318626.4889 3254373.589 397966.9898 319710.7094 225616.0031 241529.6064 225461.6812 381007.8456 0 0 0 0 0 0 0 460336.2815 463194.6768 347467.0422 271562.9415 62698.96239 352074.1134 315468.7956 0 288566.4781 0 391345.0123 212698.2705 0 0 295884.2193 219965.8801 0 205438.0769 332076.9149 400613.7359 389011.0714 0 0 379852.6969 274215.4707 358250.9882 305558.1492 242925.0002 366436.393 0 0 405697.503 0 396793.9397 399571.9464 488297.8901 0 425404.887 524360.0653 0 63755.28719 0 4151630.813 358.934_54.6 - - - - - 358.934 54.6 4 358.9496_203.6 0 0 305002.5953 370561.151 0 0 0 0 0 0 283331.7072 0 0 0 0 0 0 0 0 0 0 267057.9248 368872.1471 0 0 326443.3503 317867.2332 0 0 0 0 337501.2973 0 0 0 0 0 0 0 322540.2598 0 342782.3345 0 293083.3063 344562.7443 323301.6411 330930.9448 342513.2037 0 0 765749.8083 691092.8043 0 0 0 0 0 133616.1451 0 47084.94636 563863.0032 0 314223.0689 646284.562 339271.3716 582878.6883 0 0 243969.0759 0 500645.7253 375752.7646 494466.7714 0 739230.4592 0 0 520011.7095 373623.3795 384264.0186 0 409689.5127 392009.3645 754693.5602 507470.794 412943.1377 361313.3192 0 0 942507.9829 404319.4248 0 550370.0288 462653.1219 0 0 0 0 0 0 0 0 239062.412 0 136870.4053 239088.0046 467741.623 455934.6019 405711.2058 79219.2659 633892.3465 0 746962.1681 0 396236.7153 422350.952 414538.0081 309655.5033 284308.0586 879152.9001 547257.6526 250482.592 478708.3555 467012.2355 147087.7358 500364.2401 511238.4458 635483.6777 386239.2182 0 593872.1721 432065.6186 521002.657 305542.6505 410934.7094 710213.9019 320528.7247 483103.0545 761164.7168 288097.7235 600294.5879 737634.0145 0 0 663627.9279 260500.899 244579.1207 248531.6298 0 0 289183.1113 223646.1117 256720.9758 0 273295.8502 571260.7807 0 0 186748.2266 408547.0127 180652.1425 0 407782.5645 512249.8673 183759.8583 364672.3681 393086.4385 356990.834 372514.2022 892119.3738 469990.3144 671395.8855 705313.5927 726239.9713 765776.7626 0 864427.2388 441695.5915 286341.3922 748055.996 853040.2763 770901.6856 773055.0113 729854.7191 762309.8342 542793.0819 836566.6133 1144223.459 156357.5116 0 275025.6092 358.9496_203.6 C18970;C19088 Chlorthiophos;Monuron-TCA;Monuron TCA M-H;M-H Multiple NA;NA 358.9496 203.6 3;3 358.9774_22.4 0 0 0 0 0 0 651869.7366 464170.0508 0 519158.5923 355378.4282 0 402086.0152 353508.9129 0 452666.5459 391445.1159 760863.9119 400508.4745 906012.2941 449184.8042 496306.8634 1316414.073 370030.1359 793680.974 0 454786.1788 513892.5129 1508480.352 417420.1677 510896.81 465172.8626 1810265.693 929017886.8 44107335.82 531157.0636 0 490177.593 532849.7842 583480.6604 487598.9966 401544.6549 0 448207.8968 0 0 0 0 0 0 0 0 0 0 910068748.9 0 0 726557.9508 293768580.7 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 2763195.735 667535789.8 0 0 0 0 0 0 0 0 0 0 0 744190.6644 0 0 0 187398343.2 0 0 0 0 0 491814.8521 18955307.97 596512178.9 0 986724761.1 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 11034846.35 14384048.81 15658818.59 10542177.08 10695626.42 10388812.01 10400890.34 10378186.81 10427854.41 10544885.69 10646073.13 77543481.61 10548279.21 10659627.83 10514810.97 10798967.39 0 10573622.57 10592669.08 10341044.12 10556684.05 10493082.97 10366739.14 10686527.96 12641320.53 970188365.3 10558658.83 10439652.76 10158048.03 10563283.14 10468066.08 10545488.25 10439143.2 42204481 10516736.84 10622713.76 10739865.17 10436192.4 10518567.77 10640509.63 13068256.52 10697211.29 14497201.23 11498244 0 10556267 358.9774_22.4 - - - - - 358.9774 22.4 4 358.9925_38.5 1499717.862 0 0 0 1392436.035 1741341.565 181806.9549 400173.614 0 810150.8868 1370655.043 943213.5281 1114774.317 1188134.921 0 950894.5577 317897.138 524754.3341 842927.4568 617488.1985 1207509.446 690280.9715 0 589961.4653 1203146.054 1089755.761 358850.9223 1093455.372 1141921.185 828507.7552 0 686985.8104 341309.4152 0 0 514939.7945 0 881460.725 518485.2957 741611.6476 0 1051312.683 1342230.344 1011629.424 1553492.374 1479799.107 0 0 0 0 0 0 566754.9097 776148.5389 2698792.102 498175.3095 942710.437 0 0 1133731.057 663689.3766 0 1364941.151 900311.1975 520276.1455 0 392568.5084 1189103.805 1957561.872 0 939924.135 518730.267 406189.0712 0 507042.3624 0 1423115.97 0 799730.5834 0 0 482878.4652 825891.6316 618556.4569 484819.4507 702843.0686 0 0 0 888787.0054 0 0 535792.5134 1236380.933 0 0 0 0 0 0 621385.7166 829903.9111 722909.1178 0 1774260.308 981689.3364 0 0 786962.2109 540115.6939 0 0 581070.7392 0 0 0 820381.7399 452702.1905 0 926868.5074 492383.4698 336890.3681 935495.1344 578098.6759 510396.0944 0 839356.1877 840674.7137 940435.6042 433988.7279 585785.5154 398294.5307 0 0 2006056.279 836362.261 617819.0341 0 1408516.284 768522.1285 1331886.151 701645.1966 0 0 0 0 0 0 0 0 1245997.249 248544.3572 0 449366.473 972581.1233 258486.2957 464503.2833 0 1138802.642 308680.6764 1454443.511 0 1629460.471 781691.1523 1183879.668 466632.4931 373297.5465 0 0 601841.6903 0 885661.7288 0 1397364.518 1309841.452 1267847.8 884024.917 952923.7535 0 267233.3929 224363.9273 453673.4447 598673.7146 740645.2054 1757626.897 1319667.324 740240.3263 0 0 0 813488.6437 358.9925_38.5 C01269 5-O-(1-Carboxyvinyl)-3-phosphoshikimate;O5-(1-Carboxyvinyl)-3-phosphoshikimate M+Cl Unique NA 358.9925 38.5 4 359.0187_42.6 0 0 0 2761782.135 0 0 3874842.319 0 13112623.45 8447640.647 0 0 0 0 0 9532750.031 0 3174564.491 0 0 3117194.572 10510976.76 6155218.231 0 0 0 9755082.594 3359595.046 0 0 14190640.37 0 7752543.065 0 7885499.698 9487526.209 11994664.91 9660354.849 11512862.88 0 17863791.14 0 0 1811687.91 0 0 0 0 0 0 0 0 0 0 0 0 0 10851740.2 0 0 5064642.33 8312511.377 13725416.46 9289424.681 0 10291778.14 0 9676069.57 8050107.214 0 6681353.722 0 0 0 4510308.474 9902857.368 8138432.94 0 0 11100252.88 0 0 0 10849196.53 0 0 16041821.38 11809106.35 9440849.614 12175276.2 0 0 0 0 0 0 0 0 0 0 0 0 9103699.368 0 12740451.82 13627657.91 16205726.78 8715621.873 0 6326150.725 0 0 9048312.298 0 8381441.537 8879494.548 0 0 16266149.33 0 0 0 14581825.35 2640313.619 0 6191567.075 7061370.848 7076769.899 13577386.82 0 8908570.18 8046932.808 10063562.91 9976482.325 0 12316260.27 0 9684430.956 5100609.861 10653459.82 0 0 0 0 0 0 0 0 0 0 0 0 7874839.216 1325347.038 1440613.894 14590279.87 0 8139166.098 1853070.907 11311586.7 0 8527985.782 0 6767473.487 7982864.601 0 5677317.14 0 0 10218313.96 2143476.048 12866787.01 10849072.57 0 0 0 0 16335521 16877143.78 5356561.212 10291937.93 9256423.118 8815496.792 9792925.875 10803598.79 0 0 0 0 0 0 359.0187_42.6 C11701;C16615;C19027;C20583 UK-47265;6-Methylthiopurine 5-monophosphate ribonucleotide;6-Methylthioinosine-5-monophosphate;Chloropropylate;Versicolorin A M+Na-2H;M-H2O-H;M+Na-2H;M+Na-2H Multiple NA;InChIKey=BMYFUCYXRGTQQL-UVZLTXNDNA-N;NA;NA 359.0187 42.6 4;4;4;4 359.0455_180.5 0 0 0 0 54096.35775 0 0 0 0 0 0 0 0 0 93978.46004 0 0 0 0 0 0 0 0 95341.17739 35453.67533 42829.70817 0 0 297051.6629 0 0 0 76763.18893 0 0 36941.86674 0 0 0 0 0 130454.805 0 0 0 0 201927.3614 0 0 0 0 0 0 66086.34437 0 0 0 0 0 196975.4772 0 0 0 0 135460.6659 0 174963.7991 0 0 0 0 34576.68456 55977.97199 74026.57598 104309.615 0 0 0 490104.7081 0 0 0 68292.61309 0 0 0 0 0 0 0 0 139753.1519 0 72325.24499 0 0 0 0 231631.2275 0 0 0 0 0 0 168310.7548 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27321.66169 28104.37066 260789.6394 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 53638.8855 0 114902.6995 0 0 0 0 0 0 0 155047.3712 0 0 0 0 0 0 0 0 0 0 0 0 0 171101.6035 0 54177.86439 78090.1977 0 0 0 0 168431.4145 66376.35187 88905.37741 71841.83346 150826.2333 0 67456.04168 0 0 0 0 0 0 49437.55295 0 0 0 166500.3756 359.0455_180.5 C04905 1-(4-Amino-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium bromide;Pyrithiamine bromide;Pyrithiamine M+Na-2H Unique NA 359.0455 180.5 4 359.0817_193.4 381875.0945 322092.6678 752876.4608 1237031.095 942199.1137 1055763.454 1494646.973 0 0 196401.2393 302139.3259 1358434.671 0 271639.436 670840.7024 170146.508 909319.0387 218627.4546 229085.7301 840997.5428 143546.7639 316729.2462 223021.465 1651138.159 602849.5074 623287.1943 175392.9541 291057.0848 177526.0627 523457.0208 733819.5466 280151.1003 176883.7791 236045.9903 240072.7754 444495.5119 880145.5444 198452.2775 294324.6108 313753.2215 300400.4148 348787.8963 294231.1457 326236.5727 0 141967.3779 1039397.266 871307.618 1520235.622 63447.66674 142880.1981 516074.242 564071.9183 776888.4205 298238.7276 470278.3423 319491.3292 302965.6301 298661.0695 1898564.005 195666.8502 427551.4199 302460.9295 724689.6391 286072.3598 342836.9776 1895384.066 319732.3196 289207.6702 401938.0672 343057.277 358022.2179 665441.6833 738111.2671 232456.035 717982.4764 358969.9515 264159.8744 412565.1794 389624.0217 559233.8519 439952.0841 380888.7253 476471.8788 410346.7687 468956.1403 0 453776.1743 420297.1602 481253.1461 357916.3281 414844.852 225072.963 463019.8226 1112803.59 1163653.799 1479004.853 476199.5867 293469.2709 579072.6734 400462.9053 660950.4301 0 525848.1015 0 1977196.285 516179.4618 741402.1926 480455.8696 316861.334 270975.3184 186330.3799 931248.5299 215058.4073 342440.8812 374973.4791 0 257752.3215 237527.117 430090.372 623575.2089 649677.104 393580.7115 381444.9245 432901.6178 217913.9387 372532.9032 436880.6732 522350.4299 323815.7132 462694.7124 425261.9199 631478.4057 554914.9133 575950.1002 439250.8351 401873.8425 450393.519 427695.4101 586076.8738 140858.434 359365.4847 1041925.171 1344187.685 1348847.852 252189.5667 556805.0347 553491.1433 425693.3828 576355.9166 0 963221.8612 962918.8271 0 283338.3777 223328.2279 428253.0744 447009.6835 795341.9326 525635.7727 209125.8359 179015.6042 230086.1787 228377.1382 173038.6606 1405737.47 184163.7294 677452.4063 673470.2645 280306.9312 0 226955.2408 315022.7839 1701198.628 1126422.103 602711.4548 952255.4258 207755.3424 511874.4591 1456681.608 424191.8923 696911.2586 172873.3944 460077.0449 236406.9202 136092.2668 225630.9002 849571.0815 670917.7584 938218.9909 435654.6791 359.0817_193.4 C03089;C20517 5-Methylthio-D-ribose;S-Methyl-5-thio-D-ribose;Mycocyclosin 2M-H;M+Cl Multiple InChIKey=OLVVOVIFTBSBBH-KVTDHHQDSA-N;NA 359.0817 193.4 4;4 359.1_238.6 0 0 0 0 0 0 111202.4245 0 0 0 0 0 0 0 0 0 92748.52012 0 0 0 0 0 0 0 94718.86783 118150.221 0 0 0 0 0 0 0 202145.9843 0 0 0 0 0 0 0 56212.715 0 0 0 0 0 0 935246.6959 0 0 0 0 0 12481.1227 0 0 0 57400.25712 0 0 0 0 724929.2195 0 0 0 0 0 113130.8748 113312.7606 460566.3648 242582.9064 259924.1632 0 175672.9673 0 0 127365.6556 0 95917.71434 94577.78542 0 122988.9365 0 116812.9529 0 105546.0158 106629.5671 109665.0634 328244.6414 0 0 30721.82696 0 0 519427.4882 0 0 0 0 0 0 76797.68636 0 365208.4322 0 237513.6377 0 0 0 0 0 0 0 171777.4738 0 0 0 0 0 429974.7003 0 191329.7298 198371.1733 155344.0653 0 183847.7568 0 279099.3961 0 80037.13834 184832.2713 184293.3466 0 0 28975.91961 0 272141.448 198896.0415 0 0 0 0 683146.1798 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151997.163 94522.34902 0 0 0 0 175824.8896 0 247238.461 0 0 868680.0419 0 0 0 0 0 0 0 0 0 0 198953.6151 0 359.1_238.6 C05380;C07633;C09326;C16623;C18803 Nicotinurate;Nicotinuric acid;Nicotinylglycine;Mefloquine;Alamarine;Isonicotinylglycine;Isonicotinuric acid;Pyridate 2M-H;M-H2O-H;M+Na-2H;2M-H;M-H2O-H Multiple InChIKey=ZBSGKPYXQINNGF-UHFFFAOYSA-N;InChIKey=XEEQGYMUWCZPDN-UHFFFAOYSA-N;NA;InChIKey=HKCLSDCBERVTCT-UHFFFAOYSA-N;NA 359.1 238.6 4;4;4;4;4 359.1175_25.4 1645365.394 0 3685758.452 1580744.42 2736501.102 2691121.59 4091050.141 0 1068548.746 2819634.695 2555513.088 2163479.13 1840564.769 2035538.636 1430626.344 3141546.355 0 0 1481044.437 1607912.593 3485281.819 2817969.54 2192008.292 0 2819307.798 1980247.938 2825520.645 7924042.182 2804778.921 3240866.04 466429.5117 2101441.761 0 0 2358987.362 2083676.928 2302899.988 2519279.475 1626091.098 555587.0659 7612819.983 1905164.996 3613122.007 3048541.988 2402300.856 2682026.564 1730129.502 1326895.173 0 0 2020682.076 0 1900480.504 1548230.488 5612691.426 1466872.966 3015365.72 2320939.896 0 3619293.606 1161052.284 1781100.311 2667736.949 4876002.282 2081137.807 3514433.218 1253743.789 1847877.312 2186211.095 2735942.082 0 7062311.66 0 2529045.755 1648978.683 1750625.144 0 1367495.767 2027263.043 0 2340665.165 1442101.179 2219748.136 1112425.802 1279049.683 1478411.763 0 1990038.683 1747465.039 2028842.432 0 2062874.209 3192797.43 3240207.487 1016567.299 1172150.168 0 0 1598741.122 1432127.087 3310936.682 1497244.428 1708649.971 0 0 4701611.443 1745866.658 1103233.766 3604955.675 2116592.991 0 2761996.869 0 2289157.703 4426243.616 0 0 2082969.425 1522084.306 1966138.246 2385993.3 2590771.644 1406882.611 0 879241.5151 1656539.956 2827469.106 0 2708552.295 2268915.87 1122870.96 9649982.231 3205565.702 0 3443105.632 1856282.18 2713083.181 0 2625202.763 0 1511975.507 2131777.138 1276627.802 1470539.701 0 0 1266143.849 1636181.824 7126295.553 1682664.621 0 0 888169.9744 0 2243646.488 0 0 0 1623543.745 2083140.733 1994468.573 2423542.929 2419219.922 1436336.673 1324167.162 3527835.461 2002517.484 4813788.984 0 0 1480637.723 2025906.574 1451375.484 2573358.58 3852409.868 5670162.585 2393029.099 1924510.782 2447221.592 2095054.967 2158752.689 1479739.253 2912790.132 2451350.787 2116016.216 2759484.108 713026.4113 1362672.341 1218173.577 0 1940180.493 359.1175_25.4 C07866;C12229;C12230;C19494 Dolasetron;Chelilutine;Sanguirubine;Oxyphenbutazone M+Cl;M-H2O-H;M-H2O-H;M+Cl Multiple InChIKey=UKTAZPQNNNJVKR-DBBXXEFVSA-N;NA;NA;NA 359.1175 25.4 4;4;4;4 359.1456_74.6 0 4261259.387 12214896.08 12006830.84 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 12217165.15 11795817.62 3718931.762 4160932.199 12552911.95 12435019.1 0 0 0 0 0 0 0 0 0 0 0 2270122.173 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 10530207.94 11100050.46 3895714.724 3171834.316 10991231.15 10990562.37 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 10778979 10974678.82 3428390.471 3810559.514 11111705.69 11623548.39 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 11740450.11 11905886.86 3846612.519 0 359.1456_74.6 C13676 LY395153 M-H Unique NA 359.1456 74.6 3 359.1512_31.6 0 0 0 0 0 0 1988310.109 4819725.53 5385260.873 0 0 0 2315588.143 0 2035283.003 0 599774.2416 960779.5174 1949875.991 2788066.566 0 2484080.091 1860465.937 4037909.954 0 0 1547723.847 0 1463391.63 3100824.785 3874858.737 3212198.024 913286.0268 7567008.998 4927093.488 5203657.679 5995879.369 1174417.341 998626.7327 1328556.137 0 938017.9637 2079353.188 3789063.741 0 0 0 0 0 0 0 0 0 0 652220.063 0 0 1101613.207 1138658.443 3446599.142 0 2117269.562 1332710.675 0 1942597.411 1032874.588 4032753.423 1049729.725 0 2896958.238 3254823.371 2695148.56 0 0 3491106.382 3869935.76 2099762.237 4846930.433 604147.6392 4593600.215 6512125.553 10009719.74 963042.2503 2733118.597 5032589.01 0 4977318.392 3465698.457 1381303.544 3146245.218 2125812.894 1036332.487 0 0 0 0 0 0 0 0 0 0 3647084.448 6587373.769 4901011.679 996917.3729 3494967.279 1007349.061 1797084.759 4027071.384 0 3854001.109 1440583.424 1823108.233 0 2654668.97 2400955.679 0 1516059.74 1921676.022 0 0 5873901.666 9168934.635 0 1122743.344 544126.5901 2619030.915 6382878.113 0 976115.2433 1812789.014 1809810.557 1746717.011 5883873.7 3439044.816 1301779.823 3066677.369 0 3690482.334 0 0 0 0 365525.1925 0 0 0 0 0 3070340.304 5330654.454 7441156.486 3623461.918 1101555.895 4211424.881 3055426.299 4154350.491 2464085.567 1061388.438 1580196.013 1174695.847 0 3625390.871 631567.3081 2812516.836 0 0 0 2904743.083 0 0 956262.7618 0 0 1821375.881 0 0 0 0 0 0 0 0 1636796.082 0 0 0 0 0 0 359.1512_31.6 C09204;C09449;C09452;C09513;C09514;C10646;C14289;C20454 Triptolide;Euponin;Fastigilin C;Molephantinin;Multigilin;Lariciresinol;()-Lariciresinol;Dibenzo-18-crown-6;(-)-Lariciresinol 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 359.1512 31.6 3;3;3;3;3;3;3;3 359.1638_223.8 2625234.845 0 0 0 0 0 82043.05927 0 0 73313.17002 0 0 83784.78596 0 69254.0591 60571.93292 86624.56316 73264.90681 0 0 0 82787.26295 60726.47522 0 73910.83359 78396.56127 86391.49938 0 87086.773 106932.3711 81510.91363 0 79088.75072 0 0 0 77619.59863 0 88607.60589 0 76077.59327 85238.60051 0 68669.39908 80694.44017 73395.69261 0 0 0 0 0 0 0 0 0 0 0 230270.3427 0 152972.1697 0 86292.20707 230677.3377 156051.8868 0 134654.9695 0 0 194024.1623 0 220649.6336 0 0 0 0 240232.6369 238159.5058 0 153984.8122 67028.98563 193064.8168 0 125421.2691 205105.6929 60133.6899 208380.4284 0 232626.9167 126235.8649 186030.8278 175415.04 0 133801.0067 152594.2457 0 0 0 0 0 0 0 0 0 0 0 150501.4194 0 69957.39881 0 212717.9527 163783.425 0 0 152107.6881 106190.2881 0 0 168532.535 165336.9331 173016.5391 151951.3603 24520.70693 0 0 214275.369 187284.0616 270731.2208 0 159351.5302 293170.1306 256068.3191 195684.0785 320900.7385 100909.0119 184410.8858 192358.2033 164639.9714 0 0 0 129692.8788 99464.28198 0 0 0 0 0 0 0 0 0 122332.5145 0 64839.32316 0 78857.69883 0 0 0 136237.4831 142586.8797 0 279294.2192 0 94917.40201 182178.5528 145274.3476 0 0 146072.3974 0 161397.0547 336632.0008 163188.4666 146873.9475 212069.0199 306264.1039 338645.3266 447489.5256 91354.87947 210628.3299 130355.7157 66294.71407 278605.3762 333418.8001 189150.9884 203780.5022 0 0 0 0 359.1638_223.8 C08732;C14484;C14618;C15361 Albafuran A;4-((2E)-37-Dimethyl-26-octadienyl)-5-(6-hydroxy-2-benzofuranyl)-13-benzenediol;9-Fluoroprednisolone;Isoflupredone;6alpha-Fluoroprednisolone;Fluprednisolone;6alpha-Fluoro-11beta17alpha21-trihydroxypregna-14-diene-320-dione;Descinolone;9-Fluoro-11beta16alpha17-trihydroxypregna-14-diene-320-dione M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H Multiple InChIKey=KGOOVUKZICPAIZ-FRKPEAEDSA-N;NA;NA;NA 359.1638 223.8 4;4;4;4 359.221_94.9 0 25542370.04 17093196.49 16822447.81 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 15974565.24 16283768.71 21896048.64 18298278.6 17644204.17 13314319.02 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 16627246.82 18559889.96 17623232.84 12980505.53 16391000.17 16043910.12 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 14549078.35 10706589.28 19540980.45 20624871.78 15654665.13 15604500.95 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 16303954.22 14689311.91 20530029.24 0 359.221_94.9 C09097;C14939;C15314;C15450;C20406 Calycanthidine;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;M-H Multiple InChIKey=GSQUXSFTXJRLQJ-UHFFFAOYNA-N;NA;NA;NA;NA 359.221 94.9 2;2;2;2;2 359.2406_201.6 2016374.875 198414.8139 153956.4442 415878.1543 586044.4455 0 803131.5384 168449.6158 949717.1112 428758.2544 0 746112.2161 723153.9883 644803.2747 0 316545.7861 0 0 718201.084 723609.7676 0 867853.7357 754125.5717 1164498.797 573983.1168 936852.3057 0 0 899166.3889 711637.6574 1038575.986 952500.2202 849876.4522 954717.9385 1020947.674 1051495.087 1087757.586 924118.0141 1029728.819 1051903.453 980642.8108 0 903843.9902 1057954.001 963573.0074 918058.29 656230.8968 1037644.289 440474.4348 389305.1664 658407.1065 677995.7526 493433.6112 747815.0336 702340.9663 736763.2148 779587.2597 474286.6355 711664.2048 787965.8904 704151.8454 951905.1637 2806768.127 857653.1884 760634.7531 516412.3595 637562.0316 904538.833 897688.8269 865354.2254 904588.5171 567202.6265 616362.4621 562909.9803 583363.6786 868100.8727 775215.3628 584682.5936 412440.8921 603300.4182 881332.6961 863688.7409 315978.7359 640094.0923 64811.84498 982608.4195 978299.9232 903420.4833 728279.1197 1050535.742 956645.8813 656557.2117 948083.145 342570.0982 910625.8985 728686.6513 470412.1894 647836.5198 676004.5708 684179.7263 783906.4581 562654.5473 706608.7721 933737.9082 785050.2585 0 311333.2797 1009990.171 675887.1738 655009.5384 88269.25858 649323.9849 1193126.936 935886.469 580798.2769 437735.0227 1055121.26 1132024.453 1101574.376 706462.8458 993294.7197 956869.86 0 1159113.305 1034356.758 1059098.655 1049578.682 799485.8189 808648.0269 551914.367 0 575129.4476 798416.4574 626136.122 1155070.325 1075032.338 1175835.154 1186352.674 420673.1156 1299577.102 760421.4957 389197.6191 833058.392 767817.1749 604994.5074 507227.6336 590352.7996 793377.1978 492799.5923 775504.0402 794567.7147 558307.9571 1648676.369 665130.1056 647603.407 16664.63787 709174.5791 1064887.706 867059.9026 468294.0117 663095.2402 932744.1129 339406.6098 511540.6413 349475.1388 698254.726 721944.1514 51471.27021 573811.9978 966898.9547 614503.4922 1009385.961 622557.5016 1014719.163 735329.6185 702521.2292 743553.9508 598055.2635 979527.9959 1086922.732 1161646.848 1052695.372 1002898.284 343412.9781 676258.3574 982867.3144 733640.3401 747123.1762 957034.9004 741462.1173 1509607.955 359.2406_201.6 - - - - - 359.2406 201.6 4 359.2609_213.8 0 444999.4024 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215138.9894 0 0 118954.0629 0 0 0 155532.4045 180080.2267 0 104573.8188 0 0 0 0 0 0 233302.9318 0 174658.6095 0 0 0 488565.9228 603302.6781 0 0 0 0 421928.8555 0 0 0 0 0 0 0 396489.8162 0 0 0 0 0 0 0 0 173372.4597 156502.9561 94378.54183 214889.0809 171979.5168 185901.6035 0 0 364247.5934 0 243727.6142 270462.0484 143573.1315 0 292582.3593 0 159604.5617 324891.0126 0 0 0 358055.9202 184951.9968 0 0 0 228887.8571 0 875907.4379 0 0 0 0 0 0 0 0 259538.6311 0 0 0 0 0 224175.1073 0 0 0 0 250982.2284 337444.7593 216776.7548 0 0 204807.5719 238035.9107 0 0 0 0 235334.6458 0 369811.9919 0 0 0 0 0 0 279886.8173 0 476553.3474 347210.3544 0 144126.7619 269679.7103 0 0 200672.794 0 0 0 0 0 0 0 0 198351.0717 199942.0237 0 0 186857.2792 0 0 188294.4993 0 0 0 273087.4118 0 180674.724 239871.346 0 0 0 289437.7743 0 278993.4801 350905.4293 334367.6701 0 1141094.865 264354.2646 0 0 263354.3035 244978.9302 0 377191.6571 170307.2317 0 359.2609_213.8 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;M-H Multiple NA;NA 359.2609 213.8 3;3 359.2783_244.5 0 607271.0166 433259.7955 0 595347.1013 460006.5743 583623.3514 753808.598 850808.6774 762392.3516 0 730856.4681 711717.0389 476084.0558 0 0 663129.9246 0 896105.0077 548069.4691 0 604273.313 660741.2126 989942.4373 837102.0329 814550.7648 1050769.201 0 995320.8887 1024684.154 981503.9851 1070863.442 1036792.837 907141.1865 1033946.276 1140888.791 893957.5207 891485.8046 789975.8964 809777.9422 1124958.027 963196.0125 1005809.134 899661.7941 611525.6389 1054184.403 0 0 623583.7057 251828.9837 423102.9645 577838.3668 705317.3774 845536.5771 591900.2138 669281.2113 763332.2312 803921.2598 746788.7142 829398.219 979726.8288 1110482.822 1557076.674 1182935.619 788628.9299 594447.036 799206.3717 770012.1309 803283.7944 961808.8484 1013626.46 972282.0087 734436.7786 684151.4768 944178.4491 919441.1472 956527.7254 755597.3606 707561.6124 777586.1156 351798.7819 888640.7065 968092.1367 1072826.399 1184881.256 1085372.462 1188399.092 1083662.55 814314.0721 1176393.242 924571.2615 961471.3109 1008205.346 558947.6628 0 508186.9213 0 102462.858 0 652455.7547 587395.3282 649920.9282 778025.0818 888953.4456 693442.8908 0 890159.8286 797356.0143 876306.8578 784699.5248 598938.5104 697808.2653 811786.8823 706426.3153 784270.6926 959696.5281 1072807.939 999012.6231 1028405.809 767416.6169 639515.8975 695702.9911 977044.967 1227294.992 961217.064 1006388.104 1082341.443 799493.3339 845054.3195 323204.4779 742070.5124 1189552.722 959777.5418 967373.5598 1207788.35 1162284.974 1112875.301 1185369.898 1116074.799 1248689.791 829621.0429 999720.8623 0 687848.9896 0 186151.4217 0 356776.3809 481836.4035 456888.6862 925528.3256 781934.9221 999900.5176 964703.4846 1009122.161 841270.4517 767089.1674 783556.8915 889918.9482 834793.7004 883750.7429 980707.9827 1016282.761 956904.7619 998540.6902 1067734.765 748554.4297 874388.5308 570184.2073 875312.6761 851209.8645 888551.2511 766826.7541 1105017.536 1210481.634 1283803.766 1110761.592 1030087.003 991189.3184 1058120.18 1037344.21 1086647.519 1107293.232 908930.7517 866357.9238 999175.6924 636832.3029 0 0 644791.8115 0 359.2783_244.5 - - - - - 359.2783 244.5 4 359.2936_283.8 10451208.2 14388081.75 10966153.02 10587591.28 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 11740122.19 10826087.09 12471160.46 6427370.631 10319324.12 10133610.55 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 13343067.59 13691266.41 5993577.512 8414431.307 9257171.019 8608956.311 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 11439080.05 10739200.74 9418312.205 10289857.28 9652487.599 9364063.003 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 10791721.47 11268905.21 14744527.59 7712721.253 359.2936_283.8 C19642 5beta-Cholanic acid;Ursocholanic acid M-H Unique NA 359.2936 283.8 3 359.2969_290.8 0 0 0 1627408.69 1909887.394 2217695.192 2399560.797 1504002.02 2552970.537 2482608.209 2674899.084 3010394.747 2069965.797 1949265.801 2529954.781 1637879.393 1623723.655 3202514.471 3038174.099 3444188.303 2951574.216 3953943.623 4696614.826 3104846.412 5051027.957 5015485.82 4340690.588 3550760.567 3619594.983 3779388.341 3435208.792 5098215.203 3972258.64 5509897.303 4073005.548 4126487.414 5338216.735 4561592.921 4945980.492 4551642.516 6306555.735 4677046.362 4689082.94 4612121.033 5994003.633 5594706.636 0 2772110.948 2259183.734 5493949.534 7555239.974 0 3270133.502 3010270.322 2502885.832 2757891.371 4001213.45 3796754.826 2006085.726 4096437.929 3141632.477 3781485.006 5622903.722 2932157.01 2162029.375 3018794.514 3166868.712 2525311.165 2912415.219 3908474.297 3995726.181 3469116.517 3450646.09 3666750.138 3703652.426 4215546.109 3217947.492 3491335.562 3236943.955 3771409.616 2857507.997 2932317.108 3317465.458 1986541.254 4488726.546 4050959.428 4972092.35 4990413.891 4505053.817 4161607.546 4634055.316 3858514.856 3946705.351 4781939.371 0 0 0 8104383.017 7429678.547 8026785.379 3973655.181 4316227.556 3830472.535 3874108.276 3890589.791 2737765.968 3901250.631 3114527.012 1789401.158 2248855.483 2858785.274 2717421.486 3772226.034 2983360.585 2953879.304 3928006.8 3820194.569 3787164.184 3241881.263 3365301.88 3907008.92 3614357.819 3532552.297 3847352.107 2576154.038 3741664.315 4398946.786 3568395.023 2431421.954 2434325.391 4234698.63 2638864.732 3812259.945 3828135.266 3384085.055 2970817.949 4090157.569 3440733.534 3704528.871 4187258.168 3897599.114 5765492.019 0 0 6588488.166 0 0 0 3146759.341 2401459.109 2393765.188 2607495.92 3197859.461 2628907.229 2964919.77 2740441.735 2402539.961 3043993.587 2588623.534 3223822.994 3183845.516 2839383.11 3246448.13 2788291.019 3608088.257 3454815.747 3218424.003 4423575.885 3975582.999 2979775.967 3717955.32 3650526.004 2924459.32 4053311.522 4766404.719 4111728.217 5608362.938 4662778.648 6116379.998 4128073.472 5410215.997 3890178.871 2923896.062 4103808.743 3885424.677 6031370.025 6588373.673 0 0 0 3895435.857 359.2969_290.8 C19642 5beta-Cholanic acid;Ursocholanic acid M-H Unique NA 359.2969 290.8 3 359.4588_20.4 167121.8631 0 0 0 1906484.603 3338856.236 198912.5039 171159.6801 311810.5379 145288.7 130918.1089 756782.3044 449143.1688 147120.6596 140066.7178 132270.3417 595833.9686 165398.9959 145177.2766 157266.7179 117285.057 128762.1356 144953.7304 160141.8151 1011573.637 1783999.26 139589.7883 164210.6349 175492.3729 155286.0383 160511.9833 149397.6135 675427.8215 168010.9195 151165.7028 240425.421 144803.845 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104126.5191 120392.042 574074.191 261081.3557 113186.1541 88101.85152 189099.6166 0 113144.5137 162702.5926 92291.95518 121229.6433 129003.2188 109701.2413 121738.9145 0 0 0 0 121510.1918 68433.49831 244753.0726 130453.2936 1064242.626 571965.8083 80530.78624 676266.4967 778551.8192 0 0 0 0 976001.5552 0 141535.2017 122512.1597 105313.0372 131278.4966 154953.0644 0 93523.51178 288946.7214 342326.3145 80341.40933 179885.2725 132838.6074 117172.3052 470583.6457 169354.1455 173015.6301 92105.53935 0 241468.7136 145201.2347 176427.7092 311060.4203 105935.4138 82399.573 115825.9705 86366.5603 211810.6888 101517.374 185546.5493 90435.12916 166244.5369 187052.837 109255.7662 0 396836.571 74327.62942 351302.2581 216068.0174 122715.3228 175972.8664 452345.2074 1117865.13 0 1019545.931 1399399.178 273269.6015 578880.8578 898319.7163 176571.9738 182977.3133 186122.9615 139363.1791 223709.8491 200696.8122 191829.6097 153762.6528 145444.1347 1876356.276 0 0 153036.9888 0 180770.0359 203049.1277 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999545.6775 0 0 0 0 1789569.76 2298301.685 352673.3568 947177.1637 859005.4362 803029.8405 924752.0765 1162912.414 0 0 0 0 0 0 360.0222_42.8 C13830 BMS 204352;Flindokalner M_[+1] Unique NA 360.0222 42.8 2 360.0815_195.3 88389.27887 0 1196153.353 254968.7247 273517.1476 152569.5232 264819.5473 0 0 0 0 540934.9501 0 0 364132.4123 0 310067.7862 0 0 0 0 0 0 441052.8982 78551.89053 92580.05013 0 447267.288 0 70690.39393 0 0 0 0 0 0 312781.1462 0 0 72167.45166 0 0 0 0 0 0 176285.1734 289192.7675 244753.7639 0 0 738095.0699 301984.0973 509347.1371 0 0 0 0 0 304476.9666 0 0 0 81031.0819 0 0 432363.3768 0 0 0 0 168701.8796 171753.8714 154329.3727 0 0 0 0 487720.1179 0 0 0 0 0 0 0 0 0 0 0 0 138817.8426 0 38164.7888 232067.3304 218535.3963 1148030.657 0 0 0 144369.0818 131745.8923 0 0 0 686123.4747 0 0 39813.41856 0 0 0 276607.8609 0 0 0 0 0 0 0 230907.4154 326560.4931 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 441822.8005 0 0 0 0 956568.8353 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219960.0827 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373536.5223 0 1423830.431 0 401992.6036 259036.0058 429757.7445 708827.3396 388314.0252 382540.9852 563961.7494 268244.9145 306562.9509 297949.6806 600306.351 310233.4443 320529.9318 560103.1477 342379.3064 361351.9182 339020.3602 334728.3607 316372.036 343100.6528 846983.6599 338775.5244 293448.924 318540.6133 340277.4406 341947.7239 361362.1291 330449.522 321169.1368 345393.8035 383866.5924 320396.055 343651.8167 321688.3065 385776.9463 347471.6168 355056.5318 0 0 0 0 0 0 267266.5182 341608.966 258399.1386 431402.6943 265911.0662 283862.4458 282524.9244 410975.9308 248935.205 482984.0159 466381.7884 1831757.625 649216.1269 428054.5292 207883.4727 395329.8373 301414.9921 327461.7688 305728.9834 359505.1001 347021.0818 366561.0105 317278.1905 344292.7319 403479.9953 373817.5491 398726.948 346743.4007 622916.3841 717671.5417 333045.4363 348821.4051 430587.5816 299517.7469 706400.5003 436106.7961 316955.4408 384907.3466 518253.3908 418878.9381 412127.8469 436932.5702 0 0 0 272905.3318 0 0 268658.0891 324571.1909 289754.893 329342.264 229287.2397 360296.4999 193197.2628 523447.0663 300550.2055 167623.7793 384519.952 305493.3563 618596.926 341684.3767 329042.1726 325385.2363 511847.2049 540577.3458 1417137.808 389591.4963 399497.5508 469415.0436 360623.9414 385396.6747 863423.6291 853294.2155 758457.3625 497948.7956 188974.7112 448817.3791 163862.0009 919065.1292 359483.2143 538649.1638 230608.7814 587617.2394 297201.3377 442099.5107 619242.6923 521890.3897 588044.9646 474613.8418 371642.6131 225306.4706 0 0 157826.3722 396265.9653 322137.5555 300838.1535 560324.5962 213336.6653 272007.7273 427490.9627 325432.5311 809423.8541 299149.1837 307784.3622 857035.0716 459997.0231 237373.8821 502322.9404 1284925.592 416335.1401 280891.7981 401832.6927 666134.3058 345721.7234 308675.8194 427441.7536 319695.4019 393267.0576 192153.9823 448243.7778 619249.4307 534478.8436 482921.9519 415479.4713 697296.2668 331391.7112 356723.005 407168.8288 453181.3609 344662.3045 248818.4523 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650758.5059 363988.7495 200872.965 0 354157.3732 68085.97577 538118.2463 375999.3165 427621.3752 245846.5943 461251.3078 242283.6262 612391.4648 568989.2511 530318.1069 280338.3684 426395.904 465230.5307 288380.4963 613541.4495 969654.5016 1022428.702 553972.5916 360.8678_64.2 C07552;C18961 Aldrin;Isodrin M-H;M-H Multiple NA;NA 360.8678 64.2 3;3 360.8693_173.8 245354.9369 109968.6191 0 0 152822.8445 283778.921 308362.0646 307656.4287 0 398713.0212 0 0 177450.1371 328074.2251 280711.5623 0 322067.7144 216255.9977 0 352370.026 463185.1728 0 223466.5044 459790.5626 420805.1128 0 403069.5561 0 0 0 0 302270.7479 461881.2803 0 396984.4751 216166.2031 0 417434.4479 148090.6688 124587.9289 264859.0732 209430.1112 315301.691 230790.751 227926.3031 234084.7164 61362.17626 111615.6018 98749.03271 71498.71497 0 116031.2452 283795.2852 295818.9177 305056.2792 259462.4838 387915.1819 479320.8543 262780.861 162151.2526 515719.2019 256763.9692 218919.2755 227157.9148 213443.9859 318781.6688 180406.584 308513.4951 181256.9714 189518.8596 253185.5968 426369.2599 260655.7112 363815.1974 198008.9804 380060.9688 260801.4264 343133.1348 284469.5045 247639.578 483161.1866 362818.7674 191301.4968 360725.7077 191522.5255 294567.4042 141213.4517 101320.5589 136252.9133 294076.5569 361440.2033 174642.4836 219061.0613 412585.2567 83372.04802 103081.4207 49340.99947 120839.5862 133100.1261 135284.6759 351057.2495 141602.2446 302088.9656 349372.163 262822.4758 328707.4701 202961.1537 193937.891 511538.3495 335365.9105 452583.2081 191652.5652 225917.5963 305797.6012 242655.6402 178030.1446 241027.9679 313880.9575 262176.0642 226888.0166 288682.5509 205812.5914 124838.9063 162250.4761 307823.5594 219765.4447 287413.0146 378255.1154 352510.2702 251151.7362 376338.7662 145865.3488 172345.738 161443.0639 466475.0337 277610.8461 426443.289 233307.5657 122487.7349 244869.9009 286483.1456 251642.3666 96504.60073 0 56516.82001 33219.04149 58157.13671 55136.30288 218320.7888 261798.1706 389066.6257 326314.826 222086.7926 378211.0833 234526.1106 368056.6955 197831.7054 250785.1 268521.688 358981.8389 275103.5073 376804.1407 378365.5226 234696.38 319551.5405 345811.6366 332263.8301 176676.9883 338724.8006 310026.107 254931.7968 227705.4894 138932.7816 261118.6374 114225.9593 518639.123 207050.5767 295452.4371 249847.4601 145490.2767 344208.17 116315.5238 290846.6693 231731.9165 157387.1265 207795.3605 556111.7095 178305.1652 21624.12063 0 168350.7765 360.8693_173.8 C07552;C18961 Aldrin;Isodrin M-H;M-H Multiple NA;NA 360.8693 173.8 3;3 360.9264_58 0 0 0 0 3858876.386 3984762.432 0 0 776287.6243 1798017.044 2029581.346 1170280.718 1452855.455 1796393.727 552229.9825 1184857.12 697021.424 0 1623837.751 0 1067848.826 1083126.6 0 0 3470629.688 0 171091.9603 1036173.872 0 733607.5119 188206.5192 0 1275831.469 751909.0082 1219452.12 0 0 0 128439.3633 0 0 733233.3568 1794167.14 1362547.859 3379010.526 3103138.748 0 0 0 0 0 0 0 0 0 802456.4191 691885.0632 576996.9814 1337598.127 1176803.028 0 0 1212456.121 715238.252 1229963.196 186158.8118 282076.5912 0 344185.6055 741593.5728 437781.4339 1210680.219 516214.7962 208386.8241 881385.5296 1489944.207 1922899.684 270645.3786 340254.0586 866749.6261 690312.1726 630603.0514 2653831.608 1200288.99 1757215.074 1063671.816 1051104.551 640953.0432 337345.729 755462.7432 1103100.119 1919488.808 4578014.729 2377303.751 0 0 0 0 750229.5301 0 0 0 3844493.613 0 555197.9183 648466.4148 458839.5481 561710.5893 1894096.408 541908.6545 1168881.297 494099.8177 3173480.329 0 417836.1522 0 496020.9503 1093984.412 671812.3872 1327014.921 0 592863.5021 322079.6953 674053.9685 566345.7897 1913955.26 329062.9034 0 2183590.987 564613.3397 424357.7895 1560843.823 567035.8069 228528.9544 1318786.173 355205.1997 0 364983.9522 2369061.377 511085.9364 2898347.464 3253067.772 0 0 0 0 0 0 0 404642.2219 3287411.498 190879.6125 148731.9058 117729.9718 710334.4896 488630.4781 531498.7385 0 339735.8284 375998.8046 2672081.415 1560190.753 5545792.524 0 1410140.905 1644100.892 1078772.114 0 306879.0779 1074607.214 1691507.454 528371.5478 0 1099264.775 2328297.914 2070982.737 1603663.954 135925.3598 1094555.241 1849160.612 868733.8243 405923.6576 578396.6004 1263807.877 0 2633254.005 2378394.21 992956.2264 377410.54 0 0 360.9264_58 - - - - - 360.9264 58 4 360.9381_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 125486.6821 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252485.7369 0 0 0 0 0 0 0 165950.722 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224619.881 0 0 0 294925.1097 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 528466.9323 0 0 0 84301.704 0 0 0 0 0 0 0 0 196810.714 0 0 0 0 0 0 0 0 0 202431.1452 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211376.3028 0 0 193143.0261 0 0 169959.8564 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.9381_21 - - - - - 360.9381 21 4 360.9417_231.5 0 0 0 0 319586.3142 329655.8409 0 0 244785.7644 0 217762.4267 0 0 0 210536.8919 252006.3123 0 0 0 0 0 220714.5644 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243129.8088 0 0 0 182503.4811 0 0 0 0 0 0 0 381991.9707 328550.4217 0 0 223634.8547 371259.3928 214386.8995 0 0 229779.3529 0 0 0 0 0 177088.4133 0 0 210912.5576 215198.3009 0 220245.2967 284151.3618 185258.7091 0 0 0 209407.0094 0 193321.1307 221645.1355 238500.5646 0 210877.3812 0 220143.9167 211805.4959 212188.2869 244427.8714 0 0 0 0 0 0 0 0 0 341902.1728 349893.7964 0 258932.8313 147694.7987 232533.7412 301127.1058 0 209621.2998 189341.1118 0 0 0 205231.9919 192826.3043 0 0 249048.9311 0 0 0 294304.841 0 184025.0127 200292.8502 0 0 0 0 0 0 221780.0511 0 0 0 223267.2857 0 214109.84 291683.8215 0 0 0 0 0 0 0 0 0 350462.8993 0 0 248138.8782 0 0 0 257125.2552 265072.4501 178654.9123 0 213438.1429 0 0 0 241667.5293 211227.1815 0 211430.1805 216702.9715 181725.8121 0 0 0 0 0 0 0 0 0 0 172784.7859 0 0 0 0 0 0 0 0 0 0 360.9417_231.5 - - - - - 360.9417 231.5 4 360.9724_28.1 22222046.33 22050714.45 7319760.1 7957516.792 15875176.98 14975559.15 8208604.24 20214406.29 13951282.69 11059032.52 20322728.56 19621325.14 9444465.449 13340456.39 22362773.92 23169143.06 34576700.13 26155835.34 23490109.63 20581258.81 28675516.67 13766873.89 15319758.98 15178192.08 13703387.74 13519066.68 10994361.98 23222096.22 15232957.03 8995604.749 9011130.936 9966321.114 19984096.96 356034197.1 26481481.92 11026686.15 20514786.87 15828747.2 8300426.099 8827308.258 10097234.69 11193037.66 23853738.43 16619696.63 14349801.81 13848582.06 8333111.659 8070854.11 19722812.94 22281409.26 8977962.629 9051054.191 11147761.36 10940615.23 288727482.1 24292858.01 16308717.03 12769502.36 100461336.7 16783744.85 15589124.94 10866763.84 15229880.14 10887135.32 10764087.37 9757724.37 10691184.05 15675818.34 12283538.85 9277394.195 8443001.57 9807714.871 10403847.52 10636498.7 8782397.705 14512285.94 12191051.41 10691923.83 10767289.49 9487667.031 7766081.792 8609941.923 13326212.71 8952602.726 13048256.01 9454688.472 11729831.31 210187225.3 10769663.85 11354565.73 11536279.24 18885072.05 13125147.62 12098539.73 8256491.767 7769136.676 20089277.97 17742124.05 9452016.687 9391534.455 10658134.27 10093937.61 15638673.62 70641546.76 13226531.34 8761680.706 9171815.737 8520967.733 10853617.67 13781629.49 26908094.59 200678688 9721956.394 304655603.5 10021749.08 15667339.61 17207658.77 11689431.59 11061931.47 13921618.68 10450346.78 10682487.8 13446396.97 14164171.76 29401734.75 22085972.13 9726211.711 13239580.15 14364592.3 24738923.15 12025921.82 15689435.79 14301628.58 9030659.652 11002133.67 11611227.74 13404709.31 10988969.27 11633621.65 9375086.981 12352033.12 12083727.39 9367369.065 9444020.876 17704377.03 27474414.34 2079374.236 2511704.123 7716339.718 6561515.888 18946104.94 1761111.321 6321052.301 4377250.797 13872274.6 8650576.878 16143350.11 24187699.2 62071438.87 18298916.1 9346766.168 20788403.81 11714707.51 21837637.76 16198234.48 18332769.66 39911222.61 6190736.076 7840450.642 16064046.08 314114721.4 17138434.88 23537685.76 43781956.49 25376188.5 3591280.093 32099576.4 24014359.66 12572880.26 30794057.31 17466582.28 17625691.66 12946696.89 20285787.53 4865584.587 14994815 13040653.88 4076328.869 3773655.26 30436334.14 22519068.61 360.9724_28.1 C00354;C00665;C01220;C01231;C03693;C03785;C04062;C04063;C04064;C05378 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;beta-D-Fructose 16-bisphosphate M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H 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;InChIKey=RNBGYGVWRKECFJ-HWPJYKIINA-N 360.9724 28.1 4;4;4;4;4;4;4;4;4;4 361.1042_73.7 0 33214455.01 46940300.57 47231432.22 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 53106180.1 52048315.16 37946078.58 29220795.36 53972776.81 53476486.7 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 54372516.88 55213793.65 28443526.83 29009714.21 53462958.92 53519812.55 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 52843369.08 52258048.8 29945643.69 26770522.84 52530269.61 51680593.59 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 56312730.57 55957343.64 29353440.12 0 361.1042_73.7 C09753;C09832;C10418;C10616;C14612;C15056;C15509;C15510;C15582;C16416;C18023 Glepidotin B;6-Prenylnaringenin;574-Trihydroxy-6-prenylflavanone;5-Deoxykievitone;(-)-5-Deoxykievitone;()-Galbacin;Rubrophen;4-Bis(4-hydroxy-3-methoxyphenyl)methylene-2-methoxy-25-cyclohexadien-1-one;224-Trimethyl-3-(4-fluorophenyl)-2H-1-benzopyran-7-ol acetate;Glyceocarpin;2-Dimethylallyl-(6aS11aS)-36a9-trihydroxypterocarpan;4-Glyceollidin;4-Dimethylallylglycinol;4-Dimethylallyl-(6aS11aS)-36a9-trihydroxypterocarpan;Flavonol 3-O-beta-D-glucosyl-(1-2)-beta-D-glucosyl-(1-2)-beta-D-glucoside;Desmethylxanthohumol;Sophoraflavanone B;Flavaprenin;8-Prenylnaringenin M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M-H2O-H;M+Cl;M+Na-2H;M+Na-2H;M-2H;M+Na-2H;M+Na-2H Multiple NA;InChIKey=YHWNASRGLKJRJJ-UHFFFAOYNA-N;InChIKey=JIJYZALGIIQXKE-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA;InChIKey=FUSADYLVRMROPL-UXBLZVDNSA-N;NA 361.1042 73.7 4;4;4;4;4;4;4;4;4;4;4 361.125_70.8 0 19159911.41 37325922.28 35546710.8 277731.3269 460870.6577 0 0 0 284804.4724 0 6698801.464 0 264204.1053 0 0 0 0 0 253104.0853 0 9726691.272 0 0 305003.9212 2687909.658 0 265048.5567 0 0 0 0 0 0 0 0 256827.2712 0 0 0 0 0 0 0 3408175.438 257817.2593 27541261.15 26088544.81 13616454.23 10361231.93 28905113.68 29438026.33 242245.4214 282046.4795 0 0 0 0 0 0 0 0 0 0 0 0 0 2192806.214 315059.8936 0 0 0 255512.9464 324178.515 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341231.5606 369307.1119 35070229.42 35143888.97 12109975.93 12069753.55 30009142.42 31224765.68 0 0 0 0 0 0 3416158.092 0 0 0 0 0 0 0 0 0 0 0 3335751.597 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31149423.74 31383811.78 11234693.26 15967475.86 37469239.25 37963833.56 1135918.652 1732981.719 0 9161744.16 0 0 0 0 0 0 0 0 0 1147658.801 0 0 0 0 0 1096577.726 0 2591623.263 0 1059374.426 0 1105221.868 1091629.954 1095803.311 0 1147265.535 0 1095649.64 1152147.762 0 0 1084966.463 0 1143030.122 0 31183365.63 31280934.16 13165884.07 0 361.125_70.8 C17971 Fortimicin FU-10 M+Na-2H Unique NA 361.125 70.8 4 361.1486_32.3 0 0 0 0 0 0 2490092.314 1312101.198 1142129.602 0 0 0 2641134.182 0 1743408.85 323509.3331 608273.6337 1566559.118 0 912775.0528 0 850411.347 383697.3557 1204718.907 0 0 0 0 0 1688909.85 1331832.282 1759165.494 3001318.609 1513834.582 2231022.46 1286884.254 2303300.448 1375988.548 164664.9618 0 0 1882467.827 0 1663371.374 0 0 0 0 0 0 0 0 0 0 0 0 0 1619220.327 0 1316275.982 0 1885174.479 0 0 1602295.294 0 1873042.329 0 0 727779.1059 1095448.093 1611005.893 0 0 1155704.979 2118759.906 1719468.514 1428148.097 0 1077748.86 1814463.819 3408476.075 781191.0073 1083371.324 1978253.686 0 901330.6766 889122.8017 1733273.012 1329462.25 1293410.893 2407463.865 0 0 0 0 0 0 0 0 0 0 1594514.317 2088823.717 2344673.646 0 1573765.954 710372.6477 0 1727469.686 0 1213739.651 1490312.709 0 0 1116615.349 1340883.823 0 1161734.502 2005892.174 0 0 2303554.257 2850579.618 0 0 0 1270284.458 2260034.101 0 0 0 1812311.691 1415516.255 2288506.471 1139404.454 0 1701666.271 0 747309.7641 13766.7024 0 0 0 0 0 0 0 0 0 1694856.671 962133.6003 1801064.173 2053912.662 0 1317174.879 1348642.979 1224344.727 1227480.966 0 0 0 0 0 1723721.861 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.1486_32.3 - - - - - 361.1486 32.3 4 361.1604_73.2 429729.5223 0 0 0 158231.6688 255155.7945 110351.4225 113483.7305 90687.82949 109371.8526 107867.1665 209837.1073 88898.96083 135132.3446 230565.2355 98370.97442 87636.23001 1387353.008 109696.2192 107063.1462 0 103563.7336 127994.9187 169756.9822 124315.6998 166138.0392 0 89915.47957 106930.1644 0 102592.8475 153554.3205 84282.22897 91288.03528 0 118411.2072 117568.1948 212105.119 96675.58462 136398.9917 91526.24462 131547.7964 0 0 172778.9545 108088.519 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 53183.33624 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 80855.14757 0 0 248601.5412 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.1604_73.2 C03958;C11709 Thyrotropin-releasing hormone;TRH;Protirelin;Thyroliberin;DU 122290 M-H;M-H Multiple InChIKey=XNSAINXGIQZQOO-SEWXWNKDNA-N;NA 361.1604 73.2 3;3 361.1644_172.7 0 0 0 0 14602.32869 0 151422.2707 0 0 0 0 0 384162.2946 0 139487.0083 0 0 171321.1129 0 0 0 0 0 334058.0648 0 0 0 0 0 0 0 512239.9143 0 0 103550.3075 0 196921.4278 222805.7093 0 0 0 192167.1524 0 0 0 157034.2216 213400.1565 127596.988 0 0 47065.21584 68424.75488 0 61692.41745 149312.2014 109790.0719 0 0 0 0 0 0 0 397569.7012 0 0 243674.9963 400899.402 70246.5953 109652.65 0 0 85740.57757 56130.16721 0 124809.7486 0 102420.6573 0 95465.28733 0 294849.2996 48518.59665 0 0 0 0 0 0 0 0 179923.7012 117820.579 0 0 149148.0956 15027.68621 0 0 0 0 0 149768.3069 0 0 0 0 0 0 0 0 0 0 0 0 130155.7691 0 0 0 93446.13166 0 0 0 0 0 0 0 112053.901 0 0 0 0 0 0 0 0 118785.4644 0 0 0 633014.8886 0 0 0 0 0 0 0 72712.37095 0 0 0 0 0 0 0 0 0 0 100885.2034 0 0 103153.8856 89681.08634 0 144024.1748 0 0 0 0 0 0 0 294180.5093 0 0 0 79180.31319 0 0 0 0 159935.8843 0 0 0 0 0 0 0 0 361.1644_172.7 C02034;C03958;C09090;C09184;C09395;C09442;C09451;C09474;C11862;C18167;C19145;C20456 Gibberellin A19;Gibberellin 19;Thyrotropin-releasing hormone;TRH;Protirelin;Thyroliberin;Enmein;Shikodonin;Deacetyleupaserrin;Eupatoriopicrin;Fastigilin B;Heliangin;Gibberellin A36;Secoisolariciresinol;(-)-Secoisolariciresinol;Propyl isome;1234-Tetrahydro-3-methyl-67-methylenebisoxynaphthalene-12-dicarboxylic acid dipropyl;()-Secoisolariciresinol 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=VNCQCPQAMDQEBY-UHFFFAOYSA-N;InChIKey=XNSAINXGIQZQOO-SEWXWNKDNA-N;NA;NA;NA;NA;NA;InChIKey=DZTWAOVNNLDWNH-QZTBCQRENA-N;NA;InChIKey=PUETUDUXMCLALY-HOTGVXAUSA-N;NA;NA 361.1644 172.7 3;3;3;3;3;3;3;3;3;3;3;3 361.1771_70.2 0 0 1548923.573 1379321.961 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 1612758.405 1384516.396 0 0 1739663.069 1642520.372 0 0 0 0 0 121640.065 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 0 0 0 1533916.105 1445920.133 0 0 1132696.336 1134157.358 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 0 0 0 1006236.789 1065723.143 309438.7543 113078.124 1633545.726 1745352.447 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1503940.317 1748117.556 100468.9256 0 361.1771_70.2 C08608;C10250 Norbixin;Chlorophorin M-H2O-H;M-H2O-H Multiple InChIKey=ZVKOASAVGLETCT-UOGKPENDSA-N;NA 361.1771 70.2 4;4 361.1853_213.9 2316925.547 1693018.354 1303157.261 1170645.89 585858.1792 401784.5967 589314.1176 640066.4764 808224.5777 684871.7424 688643.1998 835195.4792 858941.4248 671275.5143 843360.0041 840701.3482 653926.056 912062.0615 820430.1968 1024009.389 763254.6384 792424.4307 764702.4431 1247588.838 742945.4613 740774.2256 983021.4623 1115857.151 834163.7573 1244674.687 888541.4417 902896.2981 1007190.09 1386069.929 1022262.092 1413975.131 1076380.196 995753.4701 943109.2545 1059785.595 935243.5927 917632.9827 1279172.791 1515519.76 880287.3521 923739.4062 652335.5763 1445893.144 1031370.66 361225.4173 568207.0303 215066.1021 352281.2624 307393.3736 663912.5544 581672.7975 729191.2406 936489.8072 1019819.687 624493.6132 722135.0573 672995.2663 729032.235 710183.5454 1232372.843 845318.2352 980851.6729 877440.193 975291.4118 1040671.989 1498273.975 1028623.875 769183.4483 828540.1444 1482132.964 1228944.879 1100553.65 1421478.486 1083624.662 1297308.486 1203492.344 1132537.756 1652902.191 1325251.17 1261725.776 1326707.605 1356996.943 1458013.82 1353748.081 1201330.079 1342730.154 1341914.678 1010156.657 1275233.851 539412.5561 549751.0951 804978.0484 661402.041 229424.4532 217310.344 364072.6501 322939.1889 1185871.212 1095978.828 1040536.205 1039948.696 1138030.975 1391222.623 1167920.365 1272758.068 833758.1195 860732.4146 966373.7331 813981.1277 796766.8498 1132461.173 994937.7965 974146.3841 1076534.571 1013262.542 506961.8839 565779.2564 1051969.252 1166122.598 1320409.329 1189704.369 1138828.042 1098556.199 1187674.28 1009052.681 905137.4057 1297855.388 1432815.739 1321478.322 1336092.153 1163969.332 1797472.658 1086797.901 1365881.442 1315134.529 951065.4309 914541.6116 1806583.109 921828.7253 947536.0081 580642.0908 352686.7046 361513.2013 515877.1066 537893.2278 827930.4651 678702.0717 1130330.2 714998.5087 532542.5505 693831.0856 805785.6434 1222478.659 1021116.056 876606.0761 798762.5848 740658.8477 802891.5139 1013942.182 1168674.606 985732.1235 797472.6797 856153.9376 804649.8163 750506.7912 915437.3688 994977.5313 986873.0261 1253765.203 977144.7196 1073114.315 867565.864 1031566.898 1671787.641 1214524.607 1034537.885 1237594.622 1307831.733 1068001.824 1056975.999 1009265.098 987966.7989 2027949.737 1816860.277 1688419.731 234875.7309 361.1853_213.9 C15309 1721-Epoxy-9-fluoro-11beta-hydroxypregn-4-ene-320-dione;1721-Epoxy-9-fluoro-11beta-hydroxyprogesterone M-H Unique NA 361.1853 213.9 3 361.1978_178.4 0 1226660.612 564841.2784 1001695.436 0 0 0 0 0 0 0 0 0 0 0 0 113485.0856 0 0 0 465432.7601 0 0 0 0 0 452925.9228 0 0 186899.646 399729.1063 0 0 107493.9205 0 0 0 0 0 0 0 0 0 0 0 0 887175.0593 1126959.123 1297432.335 780103.0184 1181183.522 859660.4795 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 777376.9937 957848.0641 858194.4887 1220150.2 1095468.764 1071376.525 0 0 0 0 0 0 125758.4436 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147016.8706 105910.3919 0 0 0 149916.9564 148235.4388 0 0 0 0 0 0 0 0 122066.4578 0 0 0 1024544.614 886017.7472 797269.8008 750673.2118 481859.1669 850207.7265 0 0 0 0 0 0 0 0 674757.0908 43171.42584 0 0 0 0 0 711214.6589 0 0 0 0 0 0 0 134934.4446 0 0 0 0 0 668347.7798 0 0 0 0 0 0 0 0 0 1000586.814 890952.6564 547522.6814 1126452.637 361.1978_178.4 C18416 Carbosulfan M-H2O-H Unique NA 361.1978 178.4 2 361.2277_96.8 0 598695.0912 153261.0452 118355.2739 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140748.0711 129386.9754 554092.716 242795.4053 250894.9634 254391.2381 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246598.5529 257582.717 255759.0417 424275.4745 308585.8896 306123.4979 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189672.6758 230717.4595 353099.4337 354256.7058 256639.425 282682.1704 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202682.7141 155595.7586 528321.5217 0 361.2277_96.8 C09097;C14939;C15314;C15450;C20406 Calycanthidine;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_[+1];M_[+1];M_[+1];M_[+1];M_[+1] Multiple InChIKey=GSQUXSFTXJRLQJ-UHFFFAOYNA-N;NA;NA;NA;NA 361.2277 96.8 2;2;2;2;2 361.2341_236.5 13562309.13 8980013.964 8645981.879 8724680.756 0 0 0 0 46373.589 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94664.12363 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392965.7402 0 0 8329541.664 8101425.963 7200485.164 7042106.599 11348157.68 11299655.22 0 0 0 0 0 0 0 0 0 0 72452.62248 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6963113.02 8023579.526 5233491.381 6682216.937 9588271.464 9151731.651 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196501.1012 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8979678.732 7355175.723 5205679.981 0 6319014.311 9456848.378 0 0 0 0 377784.5458 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94273.50288 0 0 0 0 0 0 0 0 0 11456045.29 9019673.156 6001506.269 8286278.877 361.2341_236.5 C11609 Nigericin M-2H Unique NA 361.2341 236.5 4 361.2367_115.3 0 6671690.457 4863633.228 6136919.329 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 4444917.871 4270298.186 6785781.196 6603043.23 5708413.597 6495604.266 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 0 0 0 5256247.981 5227414.894 6380193.959 5274596.575 5797465.481 6347938.733 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1074498.514 0 0 0 1107079.267 0 0 0 0 0 0 0 0 0 0 0 0 0 5279932.962 6081316.222 6025432.175 7493154.936 5010927.063 5065777.191 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 4834286.02 4986567.773 7574208.306 0 361.2367_115.3 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 361.2367 115.3 3;3 361.2577_227.3 25937891.18 8960838.751 6355352.563 6395247.085 6404848.025 7315164.736 17916190.49 17086924.76 16259985.02 16314562.71 15858659.79 15352432.96 18447946.53 14340824.3 17955225.89 15801869.3 15642866.94 16191094.15 16854166.45 18242190.01 14502388 14385030.97 17236983.61 17650344.63 7194583.507 6976068.354 18321060.49 16427841.31 13732981.15 14592366.47 16969562.03 17810484.88 16904808.48 16482877.2 16866047.24 12502370.1 17465387.98 17702343.88 20284550.85 18927769.28 15896434.61 18196429.34 14508339.39 13337998.19 6213577.607 6316909.99 7355042.429 7470218.956 8878007.916 9417170.928 8180946.627 8729499.783 5692787.875 6118292.486 18197027.28 18878036.25 15835978.48 17902405.05 16012140.98 17387436.39 15525540.25 12949662.65 15463561.45 17894018.54 15542384.69 15685859.28 18885189.58 24067225.27 14205710.15 16142195.25 17086511.27 15924397.23 4812944.85 6555625.673 17093899 17817223.26 15897938.59 19556427.22 15408946.58 16287658.25 17324754.38 16927579.97 14795247.26 16698544.88 14548935.18 15832184.44 15039425.9 15958390.47 14154239.21 15044456.42 17914329.22 20587328.88 5545273.486 5365825.677 7767392.189 7940778.109 8108442.757 10027679.09 6943691.057 7106371.929 5757194.168 5559412.047 16478877.94 17139940.8 21770571.75 18255712.73 16437144.39 21737354.51 15285883.64 17186704.69 15060412.56 13967962.57 12401366.28 13559745.38 15418524.08 16288314.88 16720196.61 13800585.8 14558631.19 15515726.96 6548955.111 6734796.266 16592569.05 18391659.65 16790618.35 13605592.9 15423759.53 16951642.26 18230684.79 17044755.7 17991755.5 17391415.27 16163958.13 18601005.19 17896968.75 16240200.97 16148609.98 16656918.86 17027196.16 20133488.31 5303997.512 4464645.132 8032089.507 7756468.529 11457497.94 9427167.083 8251585.402 8012679.972 7257934.552 7387625.697 16472003.77 15950542.98 14451276.57 17548035.92 17008256.98 15941184.8 13790869.74 16957757.43 16504425.92 17197240 13758922.9 12148729.71 16888166.22 22683125.28 15473563.82 16965055.45 17860143.02 7021641.688 7473033.046 14694157.58 14694796.91 13085069.2 14401290.15 14912026.11 17018404.31 19236926.12 15740060.48 19149423.34 20586892.23 13905793.56 15690267.9 13670188.02 13710201.67 20249598.08 17126545.06 6603245.98 6491311.848 10136635.54 9991419.19 11185095 18103885.92 361.2577_227.3 - - - - - 361.2577 227.3 4 361.4553_20 0 0 0 0 0 0 167087.1716 380117.7856 0 0 0 0 0 0 0 0 744000.0895 50879.30152 0 1253542.179 0 24619.7657 0 77679.21037 0 1265.275326 0 0 21859.54022 0 0 23900.42111 25710.45464 0 102775.5752 0 882257.0528 521848.555 50235.17686 0 693539.3348 0 58445.10043 595790.6077 0 0 0 0 0 0 0 0 391278.2721 152442.8939 95530.85131 87302.59088 462237.0281 74448.44301 458038.7407 51218.45911 494561.8898 85494.59077 92845.92143 44304.30428 88759.9664 694181.0863 110581.9274 111823.8456 942869.6784 540432.9408 94119.51368 111366.0448 88142.32204 301097.0387 218464.5463 84632.76142 82148.18844 74583.97857 72903.41135 339729.4598 122975.6963 76147.7937 629347.9481 678732.6111 311130.7211 682322.8302 514979.5109 92596.2119 84826.48887 1050422.666 88206.03848 686764.9343 538459.7568 1235200.167 50677.0535 0 0 50030.93544 0 0 94541.35504 67904.33824 53930.01301 80551.77826 156867.0087 85808.24415 74970.0641 75268.35612 88040.29138 0 872954.4359 149695.9407 59601.10837 612738.8021 134257.821 542677.0635 79840.98489 105096.1399 57498.52201 338041.2855 1541385.722 69112.7579 64408.18545 81699.54638 0 328775.4342 66642.3608 674571.7951 1086529.398 42479.64266 103061.1215 830785.3072 1083552.685 69367.42338 958987.7439 55702.0308 169932.2704 240321.3853 61441.22612 256472.0719 1199309.853 438325.2201 0 378772.5118 789126.7509 0 0 0 65653.31146 54773.35579 39569.64679 71333.58652 1261997.219 73078.73512 45373.50327 286376.4485 359135.5732 463145.7908 226578.6844 1045767.72 94515.32296 303488.4846 366951.2204 815547.8137 61899.24616 43128.28099 56015.23738 188572.4455 86830.44217 967252.6389 0 276688.5586 75825.62774 246520.9588 223916.0954 0 674361.3007 53849.2094 0 594652.3971 116869.3512 0 359019.8154 427306.2186 270220.4919 124864.6226 58334.54465 0 0 0 769919.9217 361.4553_20 - - - - - 361.4553 20 4 361.8735_155.9 855954.6477 257354.7347 238227.1348 101564.9559 695664.8133 328970.7162 1377794.308 1245530.893 1088562.078 678787.5788 793784.1237 818113.3935 989612.5127 976770.4047 1223732.904 913656.8542 1228875.15 1559703.857 1152575.099 1352875.52 1169149.809 853750.5388 1331847.349 1289846.042 615390.0738 515810.4737 1376839.464 1072374.64 1056747.346 702989.8963 1245375.917 1206838.788 1113858.347 1151477.097 1142569.498 726696.2219 761030.4174 971634.912 1249149.035 611403.5674 587340.6949 694837.9348 529149.2491 523920.2304 455981.8154 467464.9255 235833.2727 89537.57132 0 186436.0971 180938.5224 152121.568 1228268.584 1342277.938 1089426.869 1417736.889 1341566.761 1463883.679 1400360.563 1209237.16 1622179.935 1404250.412 914135.6224 0 0 969932.0042 1079185.562 910679.1885 965817.9446 1060886.795 1064849.321 1003832.244 1350267.135 1418339.492 1069447.993 755778.9004 850576.3143 930594.2148 937293.1702 828874.6646 855048.4637 894357.7119 857352.6548 847477.676 1063432.851 801092.4041 1017331.667 1040379.17 1041196.273 827377.5729 1185172.471 921691.4039 848382.7573 858922.4237 96024.76743 99844.88157 59850.64334 62579.14047 28478.89627 87210.33 1188773.38 1358652.842 906283.7477 1304802.753 1147592.924 1270621.656 1239297.747 1112768.017 1070379.476 796403.7381 912858.6739 1275799.273 741327.2818 922696.3737 1197320.822 1073474.512 1202589.281 867480.8274 1045834.794 1017716.741 1281109.573 1774344.003 1185437.48 1125505.5 921972.6531 844789.7368 1139113.52 873679.7581 662588.1777 739192.3061 888412.1839 990388.373 0 1134172.054 812088.1203 1040162.257 1014859.176 1065381.281 810736.4213 1032359.267 873445.6797 888579.5443 239039.1828 358219.1905 225862.9448 491769.3859 547156.0195 499144.3548 1264371.656 1414916.674 993581.4523 1494498.725 1318232.91 1527828.508 1045995.959 494941.2468 764816.5295 930743.2654 1048056.406 1166741.928 564626.4982 1000349.544 804187.1078 965316.8219 782792.5684 677119.2496 1211567.574 1073774.474 1121305.652 0 0 0 0 0 558291.1342 285583.4186 0 471006.285 0 0 0 589525.3333 0 0 613624.3804 438390.4946 423694.456 0 0 0 561043.5713 361.8735_155.9 - - - - - 361.8735 155.9 4 361.9361_20.8 418900.5319 0 0 0 0 0 78514.27806 306284.8813 952124.5748 107648.574 0 0 0 94744.63997 138240.8076 933468.7975 0 94862.07406 795123.2261 501028.5006 235062.0399 0 72763.555 84388.68964 0 0 104038.9227 0 108973.3948 95669.08336 75399.00746 83596.70967 116168.9865 0 98898.8942 499615.7443 0 70907.76034 82212.98511 80055.48379 127424.3625 117446.0123 92345.73599 255616.8328 0 0 0 0 0 0 0 0 207665.497 186179.003 187194.2896 351572.3211 181224.0668 186329.1525 173744.7963 193982.3389 202802.5163 189962.5059 3116272.127 202688.3493 180743.4104 154295.761 165855.2798 188367.7219 200237.9792 210385.5144 189906.9772 195711.7245 203977.5034 205181.3654 228606.9213 194775.2886 191329.8444 157606.1595 142855.9621 207656.6124 225563.0606 205280.4286 185474.8992 162980.6705 368209.1613 0 182552.3131 255108.1004 181238.7263 167584.8875 197413.1236 1180602.802 179942.9088 220995.2704 253588.169 421906.7386 0 0 0 0 92916.9559 86275.59293 120941.154 0 993236.5577 44327.65311 51127.94562 188574.0003 45852.24153 0 0 0 181715.0552 0 1449107.795 658964.5863 567627.0199 58674.82859 34235.62699 86024.33289 579704.1517 156966.6978 24502.70597 829770.7093 0 227809.5425 41884.67896 42498.82813 0 0 63907.77307 381820.2182 208541.6056 129261.494 146118.6211 33161.71735 1056361.859 54315.23981 44495.66434 42471.58306 85783.66815 100226.5798 272969.3728 0 0 0 0 0 154517.2283 417196.6009 123412.3553 243471.5087 613508.0567 122328.6492 123351.813 157511.9069 899995.6652 156830.3743 208208.6812 167764.7352 144536.1914 193187.5028 177808.909 147369.5682 105209.466 191107.6607 178966.1307 142874.9556 134219.1451 124845.0441 468500.5273 103197.3014 124828.6112 130694.938 190514.7792 196869.3359 439774.5319 124250.4328 550859.1632 144987.6635 189010.3045 158523.3948 133503.0168 243534.4294 199558.06 0 123602.4146 525208.9298 0 0 408380.7859 361.9361_20.8 - - - - - 361.9361 20.8 4 361.9754_28.9 2101321.906 3027162.703 0 1874008.847 3109995.919 3448317.658 0 0 4753516.91 0 2937597.798 2403734.525 0 0 3747401.851 2565846.114 3977791.657 2977987.937 3098215.841 2231200.022 3097000.186 0 3042673.132 0 0 4738115.89 0 3367864.847 0 0 0 0 2797386.044 46061673.65 2941108.761 0 2598165.634 0 0 0 0 0 3032806.762 2393499.089 2353402.986 2709701.225 2218921.146 2387529.463 2583411.38 1617807.364 0 0 0 0 28882442.02 1105343.836 0 0 9370180.835 0 1113956.398 0 0 0 0 0 0 893477.7838 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21034809.82 936793.0682 0 0 0 0 0 0 573776.5073 1579529.71 1552503.897 0 0 0 1685700.361 2763245.589 6757137.681 2030260.342 0 0 0 0 0 2731755.032 20255155.99 0 31176100.45 0 0 0 0 0 0 0 0 0 0 1932106.324 1539189.087 0 0 0 2004193.719 0 1208772.405 0 0 0 0 0 0 0 0 0 0 0 0 1476626.906 3071058.055 0 0 0 4751610.23 0 0 0 0 0 0 0 0 3924082.106 0 0 0 0 0 0 3143937.754 2582091.899 0 0 0 34260822.37 3318575.923 1881440.295 2212286.974 6831969.923 0 4960160.434 6213485.638 4708418.031 2189176.422 4799212.174 0 2516035.181 1512119.194 0 4454859.619 2674169.962 0 1586220.814 2722268.287 1137923.358 361.9754_28.9 C07637 Diloxanide furoate M+Cl Unique InChIKey=BDYYDXJSHYEDGB-UHFFFAOYSA-N 361.9754 28.9 4 362.0027_248.2 1124356.909 913310.2808 595154.0741 621433.7655 913598.2258 925957.3413 2177135.677 2303138.158 1922772.417 2153015.574 2124697.744 1964924.154 2123305.63 2188000.614 2606384.797 2311733.746 2242612.96 2224527.729 2523147.861 2460888.15 2171436.075 1976897.252 2301021.049 2300917.275 825684.3204 875418.4205 2308200.859 2173751.61 2265206.955 1918251.11 2438385.101 2270334.943 2352895.066 2094438.994 1952403.105 1432536.532 2295001.001 2525022.925 2488607.567 2472318.999 1940444.547 2276075.028 1919962.53 1866608.019 827243.7852 762061.5749 688713.6985 609651.9657 815988.8393 1011703.552 676399.4961 744061.359 669285.3541 727713.9251 2041867.109 2265333.601 2431218.703 1955944.909 1950889.136 1955910.08 2080123.123 1684728.914 1633634.732 2353738.955 2309210.517 2454037.978 2248616.698 2601718.402 2418932.347 2523362.789 2273094.483 2076729.957 865254.119 833663.8999 1983796.055 2525725.405 2179209.593 2214038.635 2296692.305 1929113.728 2593560.734 2497972.944 1812497.662 2336310.434 1941640.819 2272312.521 1987390.688 1797332.39 2013788.546 1855487.104 1544599.369 2274981.434 772235.5334 747009.5928 763229.6592 468696.87 1023293.655 1316280.123 564035.6638 560232.9023 699067.0098 695444.2454 2044844.469 2149436.79 2295414.465 2218415.814 2793750.699 2407234.647 2105767.425 2108234.747 1957533.712 1843480.682 1790941.396 1712483.628 2102953.359 2360978.697 2357157.531 1761660.022 1929783.602 2098317.236 845948.3511 818914.9167 2216438.054 2305181.426 1930534.878 1718539.114 2222715.868 2100014.878 2452111.724 2449613.481 2339511.186 2175389.138 2118450.781 2093074.866 2128218.478 2315705.185 2215085.683 2132454.484 2062181.248 2270792.403 628705.7993 633049.2884 407278.4062 472344.2409 1284359.159 1094115.761 620756.423 634734.9669 898749.4532 890504.0097 2176878.257 2074410.129 1811928.783 2380509.272 2266912.249 2075263.933 2052246.115 2294506.224 2163633.57 2187166.07 1968331.235 1866476.653 2128354.267 2211569.82 1847609.726 2201434.304 2278388.263 900651.5209 928009.2375 2125624.202 1955646.3 1974233.715 2147241.912 1932078.544 2278968.007 1460468.251 1996235.982 1990209.193 3508398.716 1974740.763 2157773.617 2072645.818 2138184.464 3017746.664 2503477.059 783331.0538 786865.8538 0 557597.4521 916217.3627 1179904.721 362.0027_248.2 C04461;C18387 N-Acetyl-D-glucosamine 16-bisphosphate;N-Acetyl-alpha-D-glucosamine 16-bisphosphate;Sulfamoyldapsone M-H2O-H;M+Cl Multiple NA;NA 362.0027 248.2 4;4 362.0626_20.4 943553.5249 0 3089922.713 0 0 0 0 0 15016446.66 0 0 0 44017.07049 0 0 0 0 0 0 0 0 0 0 0 0 0 890487.2779 0 0 0 0 0 0 0 0 0 0 0 0 0 0 65558.25142 0 0 0 0 0 0 0 0 1006212.254 846325.3027 0 0 160021.4511 0 815618.598 0 0 0 0 0 0 0 0 0 0 882698.16 2958874.855 0 0 0 0 0 0 0 0 0 0 0 0 0 0 588933.2865 0 419886.6918 0 0 0 0 0 0 0 0 912972.1714 752203.8611 323923.6418 0 397186.6036 505284.5464 0 0 361717.9974 322453.2496 0 0 256614.5823 0 0 17312456.63 1617889 0 0 0 230007.2494 223879.8993 0 0 320114.5128 0 0 0 0 0 328080.1194 317956.4564 0 394190.7353 0 0 326482.4605 238136.6232 0 0 0 0 246683.3561 213779.4401 0 0 345125.3212 230170.6041 362103.6961 386473.4609 458485.8858 4742173.884 1057099.39 894323.6091 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 461028.7914 1696092.109 0 0 73093.4082 0 404335.8454 0 0 0 0 1517876.196 0 907451.4663 0 840045.1276 0 0 4263776.058 0 0 0 773814.92 871840.6542 0 3105418.321 362.0626_20.4 C11235 Diclobutrazol M+Cl Unique NA 362.0626 20.4 2 362.1073_74.4 0 6197100.093 8180334.845 8325392.009 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 9749057.244 8849124.629 7016192.99 5090651.064 9142086.192 9026136.113 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 9116020.456 9212424.297 5070622.31 4105478.704 9249868.777 9353537.734 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 8906598.431 8820654.067 4317651.906 5115789.065 8848080.119 8891964.593 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10327276.99 9973254.014 5676706.858 0 362.1073_74.4 C15658;C19702 6-(alpha-D-Glucosaminyl)-1D-myo-inositol;1-O-(2-Amino-2-deoxy-alpha-D-glucopyranosyl)-1D-myo-inositol M+Na-2H;M+Na-2H Multiple InChIKey=HEPUIGACZYVUCD-YZRQSVRMSA-N;NA 362.1073 74.4 4;4 362.1285_75.2 834877.1519 3450241.789 5903299.539 5927875.6 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 553231.2561 0 0 0 0 0 0 0 0 0 0 4164237.319 4319784.836 2428824.907 1295749.103 4112918.051 4239231.414 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 5377016.247 5369545.65 1640494.646 2054272.899 4535146.645 4538128.634 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 4456038.172 4381152.201 1811000.19 2637815.619 5627333.96 5333106.09 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219039.1156 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4634252.634 4491350.628 2023671.163 0 362.1285_75.2 - - - - - 362.1285 75.2 4 362.1883_211.8 0 0 0 0 0 0 0 0 74151.58064 0 76729.16976 540923.0082 0 0 165281.4728 80243.6501 0 0 100929.427 85915.08052 0 803297.4936 723318.061 113621.2996 0 0 90442.09074 103800.9053 98453.61959 101495.9091 106032.1722 61769.31251 100383.8006 139220.6516 83762.09597 268411.4744 138483.3583 84867.30156 616179.7982 97890.5155 167357.6438 119475.5846 89640.02726 93078.13459 0 0 0 0 0 0 0 0 0 0 85647.33265 0 587574.2126 107739.2246 181227.8506 78626.92544 192949.4389 1695136.237 185763.4972 171303.619 139750.7017 179541.7216 126881.988 115435.129 144818.9629 114096.9128 303113.5504 145109.9552 43580.35798 0 260051.0452 210795.8055 101944.3539 247679.8064 146405.1904 179515.0037 224633.3318 185973.7551 281646.3335 173076.5811 197591.3761 218100.8159 188083.3041 233940.4391 186008.6045 195723.4494 219624.8954 165735.5596 232980.9195 177720.8416 0 0 467870.0839 0 0 0 0 0 154215.9106 169312.6015 154116.975 129896.8955 194821.8495 194334.0043 244054.8595 194947.2954 289512.7401 160404.5754 129388.2793 95587.57599 109208.4327 208102.9911 116263.4669 110059.4971 166091.4567 154202.7921 0 0 148897.9879 157855.2085 139209.9561 191633.7743 175213.2054 132793.3569 175657.0489 153680.784 129428.4548 165046.3474 210959.0036 140578.6557 190670.1092 166325.9503 303411.8189 133646.6077 246518.4094 176510.2997 119993.5013 61546.63963 0 0 904248.5301 673614.3131 0 0 0 0 0 0 0 0 0 0 297014.0641 169766.2659 0 0 0 0 0 0 93832.04709 0 251761.219 0 0 0 80895.27831 274312.2926 82775.85635 82839.39925 85026.20483 89755.54683 0 0 137158.6398 237308.6285 357232.4924 98048.66992 106800.8152 0 0 209074.8871 0 0 0 0 1018501.824 362.1883_211.8 C20607 Tryprostatin A M-H2O-H Unique NA 362.1883 211.8 4 362.2294_252.9 0 0 0 0 0 283081.0311 0 264924.8763 495801.6763 580152.0801 582384.544 623303.0934 823962.2817 504291.1017 582083.6428 484361.636 403410.3012 739344.8559 553457.0183 598558.3171 429833.8832 335624.1734 792130.9481 700183.5695 1109805.036 902935.6927 488911.262 492982.5665 453828.4125 682625.2051 506785.2383 591126.7265 581464.9008 532720.6917 682525.3505 1205983.754 622299.6436 578493.3344 417291.876 641569.3556 654842.4413 695727.1114 550581.2945 495109.8264 1238541.708 1182638.279 0 0 0 0 0 0 0 0 569956.4411 0 506472.8755 344276.7589 627842.9691 428700.9721 676705.3585 634725.9551 875713.5715 631194.4619 439592.6143 493379.4724 882011.1509 988734.7305 553798.7755 486354.5943 709829.0696 448037.2248 1275870.947 1192875.791 770772.9683 401551.3264 351219.745 862862.1959 341807.4299 761487.14 468376.4523 520086.0092 703653.9228 442688.7012 381705.0727 426271.7784 498016.5082 562967.8468 563782.7132 551494.4468 638874.071 580222.3388 1024035.473 1037592.66 0 0 0 0 0 0 0 0 0 0 1435778.148 475681.1908 752633.7733 738603.9618 602660.6594 532014.5068 508983.8109 464320.0486 534175.1032 570902.8417 461161.4885 681099.0934 529862.4868 567197.4428 514286.8437 564407.3299 888570.9006 1002790.569 487940.4659 560193.858 540363.5757 526822.6257 642630.6648 606074.7998 534847.1592 485055.3252 547892.3864 576741.3922 518029.6362 430024.9538 511796.2228 558006.5028 571033.8909 557487.795 537301.7587 667220.9147 771021.8283 801396.0821 0 0 0 0 0 0 0 0 0 0 0 0 0 374586.0322 501404.6617 601570.5806 712671.6396 511081.1161 510121.1521 477053.923 601868.2355 873675.2515 574819.3983 604229.8452 499001.0176 741367.9279 762888.9172 0 990411.1649 0 0 409426.3889 0 0 0 0 0 978409.9077 0 0 0 878479.1257 0 450995.7754 400694.8557 0 0 0 0 362.2294_252.9 - - - - - 362.2294 252.9 4 362.2378_155.5 1535329.209 2735310.667 2929711.702 2842810.44 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 1005745.568 0 0 1828637.239 2353802.59 3970297.318 2461855.825 1658431.064 2210077.377 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 2934069.751 3257317.741 3122566.07 2958089.45 2784766.343 2484222.89 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 1984549.668 1908665.691 3291697.499 3604997.945 2616317.287 2803603.968 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 1898565.6 2796782.872 3663417.019 776886.8488 362.2378_155.5 - - - - - 362.2378 155.5 4 362.2608_227.6 4200773.593 4675675.076 2771726.984 993064.1644 1249834.963 1337247.332 3461073.321 3262248.304 3218463.973 2999712.338 3023469.993 2940729.001 3461300.105 2727709.005 3382659.703 2940883.974 3071382.107 3046270.878 3240163.676 3472330.143 2848233.664 2666919.845 3342503.914 3337867.385 1267610.698 1277912.07 3241923.561 3159378.992 2692354.749 2929054.253 3344401.611 3405905.444 3262616.861 3257832.751 3284124.365 2254770.693 3447630.24 3428938.921 3502953.618 3325903.283 2933307.704 3103727.45 2615255.897 2381047.056 1109973.746 1052090.535 787424.5436 812410.1043 1112969.722 2777194.498 1130415.802 882881.5273 1134894.865 1163081.992 3802331.113 3739755.996 3212253.137 3166141.199 3177222.356 3107945.394 2960882.218 2492996.598 2952371.85 3190983.731 2840959.169 3019662.75 3587278.045 4465445.279 2880298.172 3038602.552 3339884.462 2707284.05 1145945.502 1187780.111 3022416.29 3577041.41 2900689.184 3932174.426 2968756.123 2698367.611 3398549.611 3438167.765 2704919.087 3439447.763 2902554.282 3318816.788 3042260.54 3345514.369 2962642.727 2831088.78 3360914.543 3718343.665 1049649.006 982503.6364 803129.722 893782.5399 1935431.465 2815942.039 707060.4078 2321698.786 945022.4862 957279.4871 3112021.616 3375362.119 3777365.798 3458653.453 3049623.072 3837447.058 3036784.927 3258961.299 2723967.703 2342489.472 2480969.169 2535385.999 2804691.868 3250371.189 3197799.126 2688615.783 2857621.292 3080272.483 1045825.302 1080455.59 3251589.903 3525006.772 3290544.61 2879734.715 3000767.8 3124250.212 3931950.177 3447546.458 3127767.402 3297699.517 3526067.725 3529530.409 3331104.566 3044937.836 3312547.101 3392174.616 3494585.366 3614922.92 936399.3645 819204.3652 904689.0002 927839.5775 2084760.427 2060233.056 1179152.952 1103251.434 1324254.906 1319736.858 3187340.764 3117682.553 2703806.381 3671429.237 3234151.65 2905009.106 2904752.386 3591684.247 3024799.446 3285217.638 2707015.56 2481459.983 3220754.248 4203814.714 2832583.742 3765356.436 3417162.064 1427153.746 1401845.793 2850758.108 2684871.011 2551905.931 2939245.119 2853089.827 3335615.642 3644610.996 2703357.396 3427385.809 4003015.196 2950035.039 3117383.718 3162020.726 2977155.045 3851524.546 3245816.468 1119599.465 1231261.567 1297369.647 1255831.587 2099377.507 3032683.049 362.2608_227.6 - - - - - 362.2608 227.6 4 362.6988_30.8 0 4059984.727 1041878.223 1132386.765 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 0 888288.6787 4944906.26 7197466.625 2467027.809 2117164.646 0 0 0 828520.6238 0 0 668683.9774 0 0 0 0 0 0 0 0 0 1902495.684 0 0 0 0 0 341309.7003 0 2649036.855 0 0 0 429974.6186 0 0 0 0 0 0 0 0 0 0 0 0 0 1909291.113 2025624.257 3742562.835 5444672.004 1235004.84 2081881.883 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 1886234.125 1134838.038 4000596.834 4397924.85 1226892.411 1689214.431 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 1534154.623 1183974.662 5151021.374 0 362.6988_30.8 C15680 Mycinamicin II;Mirosamicin M-2H Unique NA 362.6988 30.8 4 362.7216_30.1 0 0 0 0 576423.1767 654436.1749 1414787.719 2119228.802 1675776.98 2378122.732 1756094.073 1548907.631 2410091.535 2370457.206 1378651.08 2075754.144 1800975.45 1356456.215 1795167.51 1588300.369 1992843.918 1600251.45 1978107.611 1123829.581 1034865.208 1157546.972 1655628.974 2003410.594 1480395.947 1273018.437 1781110.326 1696755.938 1807054.218 1318337.089 1775286.742 1592451.535 1719005.174 1299612.985 1394702.291 1188214.463 912028.5377 1380249.379 1183200.031 1219243.316 652438.3011 621555.1211 0 0 0 0 0 0 1258165.307 1263131.951 2154739.338 1155329.836 2105260.015 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M-H Unique NA 362.9391 28.2 3 362.9533_247.8 272171.1253 227522.1958 0 0 109103.2093 153336.3991 711238.7662 766836.6607 0 451328.0143 628567.8714 662279.2356 891617.6572 725523.8398 922505.7217 774525.8598 588358.393 830142.7536 992225.641 1006450.608 898402.143 639587.4793 763317.9859 822495.353 248143.3711 551178.0978 531994.3077 874754.8935 653405.1695 681029.1502 714257.2406 541848.3934 910925.8065 870621.677 544015.0072 347168.5386 660856.0135 666642.8621 1136247.944 895039.2627 746044.4914 467031.8191 600403.7917 599774.2232 221367.1057 244025.0086 0 65796.4957 0 905365.9837 249627.8253 1480339.108 276734.7373 341177.4971 840006.3716 672320.878 598810.3131 687937.5677 668263.5223 663824.0863 536932.4078 686784.3032 475849.4262 530478.7625 483848.2493 763432.9836 623579.7926 905549.7194 713098.1176 728572.089 612243.8071 718631.8203 268736.3356 333844.9265 648793.4405 658040.6267 970324.1305 629897.8838 475394.1607 624796.5498 573912.4434 544351.7893 672071.5425 670514.1439 437788.1877 589292.8613 481608.0226 327796.3986 745125.4372 474896.6135 753185.0841 695709.8115 854354.6108 493388.1764 0 199061.3231 281156.0525 194260.0122 0 66475.92355 187993.8327 341812.6104 0 657042.788 1040526.054 666285.6228 668295.367 760000.0614 764986.8434 748099.5602 691550.5695 523410.7623 911440.5748 609948.5263 624947.694 517002.8737 624206.4466 694884.6529 651104.3943 635531.3145 162443.7466 98850.99333 730368.5249 658168.8108 819287.9956 485944.6846 657008.3647 914888.6373 994990.7829 0 932444.4965 626967.1915 549773.4284 620082.1584 628360.5683 629490.7985 590264.7363 697721.5114 783620.1504 659636.3889 171652.7318 1167025.964 0 0 208298.1974 317979.9894 0 0 247193.1473 267011.6917 720943.2499 536772.5341 492707.674 794290.3996 547273.402 776525.3868 283406.1953 634810.2766 751074.8087 0 489437.9159 0 643496.1797 779857.4651 549188.722 702675.7468 743002.4652 283103.8797 374234.7918 838655.2539 601328.2471 538021.0813 621184.1122 709509.9001 712430.5578 625851.1646 598969.1856 714007.6701 1013953.106 705108.5568 584903.744 541114.5928 573133.615 678359.4325 683523.9752 243427.1488 373526.7699 0 0 266524.5583 0 362.9533_247.8 C14528 Tetrachlorobisphenol A;3355-Tetrachlorobisphenol A;Tetrachlorodian;22-Bis(4-hydroxy-35-dichlorophenyl)propane M-H Unique NA 362.9533 247.8 3 362.9671_47.2 2690048.038 1927992.815 1552572.402 2754860.078 1772054.274 1850719.26 7296052.688 3490351.416 6178551.952 4794459.554 4104779.754 2919499.464 2649303.945 2921352.811 3882410.478 3317954.903 2976593.579 3068055.297 3481136.951 5015965.791 4002430.9 5515863.295 8331251.06 5113359.696 1825617.257 1776598.44 9501393.219 204510.6183 2994144.129 3684636.403 4799018.493 3145840.766 3559312.749 0 2038190.27 4815478.171 6202830.119 5769163.924 5423930.571 5753969.546 12447906.72 5462293.494 5882115.833 5079445.489 3952703.016 3905877.876 2766457.418 1995121.822 2653415.171 1050663.861 644735.9278 624359.1647 1358455.712 1357934.618 0 4099310.736 3674969.616 3901600.948 0 5141562.508 4993547.759 4285758.863 10079185 4585935.742 5913226.749 4816491.636 3939919.03 5046241.113 4894361.068 4375111.477 5218403.678 5114419.292 1504850.179 2628512.493 5666279.865 6022303.868 6641362.937 4959215.449 4776515.379 8257406.583 5590583.224 5181291.334 6704083.389 8588128.851 4071152.535 5551947.433 9451033.5 0 5647994.28 4884154.874 3487116.899 3426164.086 772037.7455 703862.1576 655640.3687 709655.7288 1139044.565 3033070.3 2538947.539 2644007.509 2598908.05 2758199.961 7546560.095 0 8949558.148 6641528.663 5979671.939 3278218.537 2134452.437 3028070.822 2239791.327 0 3176025.727 0 3383143.36 3894984.109 2790598.165 2496218.103 4718458.677 2153430.518 2539732.222 3530489.305 3455877.972 2249633.73 1939371.827 6189549.062 3664563.373 5844909.036 3383459.662 4686546.428 6702119.22 3705202.345 6590430.341 3322597.532 7770033.063 5679413.145 5666253.412 7076394.125 9500009.067 5204622.147 1555055.792 1543781.407 2063258.436 3051208.745 2980577.696 1727227.97 2332270.607 2346526.588 2453869.721 2448412.846 3414858.632 3255358.503 3598765.611 2706929.439 2901682.218 3522688.325 4669413.742 5436770.347 2472031.768 8129927.172 7196035.576 7298047.071 4170482.384 10139023.67 4456794.422 3284117.475 3517737.994 2390618.314 2475020.139 3437421.298 682445.0339 3691655.847 4365910.911 9499969.291 2881555.547 5565928.454 2783928.683 6951705.684 7757601.481 7751752.907 4190310.884 6042077.048 4103450.149 5755836.155 5896706.863 3967558.283 1754291.978 2299628.485 1931140.646 2069985.177 3012581.019 362.9671_47.2 - - - - - 362.9671 47.2 4 363.0406_271.2 1759545.356 1502033.462 1408144.742 1814580.127 1723068.164 2154961.565 4460502.876 3509861.858 1738114.874 2101059.538 2741260.229 2318919.455 2642012.863 1937365.682 619793.0514 1539263.993 3347915 2609704.571 2360434.714 1138494.609 3624596.903 2075659.892 1872811.572 2040461.369 1663794.266 2472824.467 1268791.663 2234998.793 2060391.557 1412921.968 731247.0595 2715507.17 2800643.571 2833505.011 2854178.505 3173512.516 2399505.726 2082807.946 2705497.159 3591510.647 2170959.982 2330699.722 3105082.268 1670653.205 1633389.385 2447664.229 2692571.835 2511237.448 2144626.414 2391593.149 1789121.434 1443987.255 2172641.04 1737494.229 3087791.127 1654939.131 1661262.239 2408184.06 3689477.569 3725866.987 1524112.356 2558427.364 2812528.314 1792949.319 3270164.107 889471.7439 2151948.976 1635973.218 1685451.794 2622648.348 890312.0113 729128.6049 3160208.235 2052962.409 1234598.676 2256646.036 1859775.942 2823553.679 2020279.802 1790257.138 3719187.906 2440688.041 1218261.849 1341880.912 2140235.964 3545678.446 2866296.9 4326695.256 2335486.223 3602673.813 2171200.521 2957895.85 1528942.934 2867613.362 2224333.897 2529588.842 2399717.012 186845.5998 689582.0681 441230.5314 2112626.688 1433393.437 2492330.955 2285689.858 3249912.906 2472256.589 1720619.843 2591729.629 2605842.255 2275100.872 2791565.97 3313511.435 2657311.22 3321669.67 2447336.644 1617687.731 1482039.387 1994590.418 3142747.649 2954422.619 1589995.909 2117071.735 2505399.994 2462453.356 2103724.651 2035774.165 3011283.149 2697007.976 2882908.991 2212691.077 3799684.316 3277289.018 1697273.854 3160322.671 2661074.628 1495643.08 4189619.908 2764017.151 1827133.164 3550228.561 1933000.979 2397990.988 1896493.78 763034.9692 2409825.665 2210488.897 1286096.407 1620228.413 966505.795 944489.5805 2950750.65 2340134.402 2523828.927 2556730.85 3217234.825 2571310.12 2295569.927 2916408.925 1918021.171 1100168.46 1780704.346 2986776.213 2555119.97 2863650.491 1730582.499 1758814.725 1013611.277 2287097.362 1151627.666 1587964.029 1245695.26 2354079.437 1579809.979 2450197.172 4371714.538 3610051.74 2660534.395 2703913.27 3264468.425 1775722.488 3049480.824 2960101.994 2915110.205 3926958.992 3791441.92 2895312.415 2990907.51 1455726.168 1650733.971 2831275.275 2011426.313 363.0406_271.2 C16805 Coumachlor M+Na-2H Unique NA 363.0406 271.2 4 363.1021_75.1 0 2144728.517 2443902.265 2808374.121 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 0 2849640.396 2195751.944 2360832.905 1710826.731 2901232.436 2778570.688 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 421023.2336 0 0 0 0 0 0 0 0 2976429.774 2883231.399 1778091.61 1561738.274 2922745.45 2844128.412 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 2799118.031 2674737.187 1713788.168 1483111.473 2790490.09 2629620.362 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 3031752.389 2825839.496 1663323.917 0 363.1021_75.1 C17939 10-Hydroxycamptothecin M-H Unique NA 363.1021 75.1 3 363.1738_220.8 0 1107800.399 189915.5114 290933.9397 0 0 399301.4802 0 253879.7587 266528.8369 233788.6628 235745.1937 349353.1828 270813.5206 284151.2606 244771.5397 207637.5181 275527.3113 229422.9772 308082.2552 205311.1073 230619.7157 252647.0194 457624.9145 409035.3594 403499.936 247394.377 270760.6806 223949.9747 0 249440.0391 287345.176 295693.3122 321365.4132 370959.7989 259060.98 493143.2522 320821.0453 287220.044 357297.1802 423638.3556 417831.1837 343609.0124 411876.2341 546101.9768 556373.8367 24041.23368 15466.05981 0 0 0 0 0 0 149639.5025 128088.4286 101153.8484 265158.2129 320855.3926 344527.7899 316225.5006 442000.1159 424571.3056 472718.5986 133572.3125 358344.7487 955291.159 711676.7985 253513.3752 318617.8608 304468.9777 321638.9288 448236.0485 454841.8296 319362.429 236695.8762 126910.8627 409576.9548 214316.0353 328042.2152 264431.3891 400874.2053 358759.1323 299796.6383 244895.8683 296327.4377 296551.504 251119.9712 330884.7957 227451.5751 310821.8144 370150.3297 335209.9018 409377.2435 520122.3673 0 0 0 0 0 0 0 0 0 0 176405.011 395246.8506 423308.7205 196995.4985 384723.5932 281006.6126 226208.2302 282842.4148 364246.4378 250923.6512 328426.2572 322487.1086 280030.2464 285691.9109 412967.3793 177079.8324 417637.6116 291418.7864 182745.7694 359712.6989 279942.9986 261336.2748 663988.6017 569858.0887 353701.1436 257531.5499 447168.3032 456190.3583 260997.6273 325928.4508 570104.0916 205443.6968 494051.4186 555932.1659 491840.0909 252083.0579 445723.0924 368998.2964 520572.0601 247529.9805 0 140952.3684 291726.4695 0 0 127521.6265 0 261434.0284 199169.2385 245495.83 219260.874 0 0 555430.717 239911.7812 229859.5368 253452.9726 501587.884 1001141.298 458459.3942 396046.0431 449225.5816 345084.162 170163.0327 174484.4606 222867.5938 0 164314.1444 307399.5294 254935.2968 228923.6309 201592.2512 587347.4674 0 201454.4509 298051.531 206034.74 171896.7452 504383.047 559706.7096 232013.2262 203354.0618 286858.6233 681276.872 0 0 363.1738_220.8 C12073;C14957;C15023;C18374 11-Methoxy-vinorine;3beta-(Acetyloxy)-5beta-methyl-6beta-chloroestr-9-en-17-one;19-Chloro-3beta-hydroxyandrost-5-en-17-one acetate;Clostebol acetate M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA 363.1738 220.8 3;3;3;3 363.1924_236.8 1228543.243 4362218.184 2517499.458 2386532.869 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323151.7455 0 0 0 0 288509.602 0 0 0 0 0 228743.3247 0 0 0 0 0 0 0 212567.3892 0 0 2480268.634 2588597.599 3340955.597 3109297.655 2551133.454 2602606.537 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 1991241.881 1841463.599 1911554.759 2297588.263 1892604.555 1822751.856 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 0 1357818.849 1371251.015 1332861.054 1372690.351 1080689.701 1278087.552 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 3223937.635 2339931.552 1677300.786 0 363.1924_236.8 C07120;C09056;C14632;C15301;C15467;C19008 Megestrol;Ammoresinol;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;Mipafox M+Na-2H;M-H2O-H;M+Na-2H;M+Na-2H;M+Na-2H;2M-H Multiple InChIKey=JBVNBBXAMBZTMQ-CEGNMAFCSA-N;NA;NA;NA;NA;NA 363.1924 236.8 4;4;4;4;4;4 363.2094_240.1 5370427.627 4581768.917 2475971.33 1883688.698 0 0 0 0 923817.8933 249889.017 595568.7981 1085218.032 580305.4957 668991.1284 736069.787 323218.1032 451458.3947 653641.268 700194.6565 835638.9593 1009941.12 410676.3831 600681.8644 739090.1012 665635.786 598342.0877 608203.9176 580436.688 701823.8986 412850.4527 573637.8188 513303.0949 542849.5523 602101.1265 662607.1594 710023.2366 907461.1411 0 508530.8395 1216964.375 478662.5454 1497859.013 991253.9877 1220036.732 468676.39 526371.7273 1848747.454 1781240.884 0 0 1262063.73 1664419.623 0 0 0 0 0 0 3611454.207 0 0 0 1849762.647 0 0 0 1653181.987 1679744.169 1394437.178 0 701748.5103 2210687.992 546251.3888 644286.1411 1834074.716 0 0 1294866.618 404110.2191 1172368.503 746715.8223 892245.5945 530114.2955 1227420.524 0 0 698588.7779 0 0 751523.2631 370973.9683 667035.1226 789133.9819 726539.7769 2087303.64 1465804.085 1670366.736 0 582225.4667 427680.2605 0 0 0 0 0 0 0 0 0 0 532400.8717 0 501783.4415 0 0 0 0 0 797033.7848 1118349.729 0 0 0 655965.1065 173919.4335 919426.9934 0 954931.6967 166641.2611 0 1062800.549 0 0 0 0 1343065.301 0 0 0 0 0 0 4636480.455 3423542.788 1393835.996 491278.5083 433437.6562 421208.615 0 0 0 0 600028.5843 0 0 0 0 0 0 0 0 0 0 946597.1804 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313208.3634 0 0 0 0 710709.1937 0 0 3583226.85 3334699.52 2505575.46 1722156.029 363.2094_240.1 C14685 12-Dihydrostilbene;12-Diphenylethane;Dibenzyl 2M-H Unique NA 363.2094 240.1 4 363.2135_175.5 0 10508869.02 7170464.685 7547865.712 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 259521.5855 0 0 0 0 0 304307.2056 0 0 0 0 0 0 0 0 0 0 8201906.955 8229582.998 12163455.94 11056341.4 11047356.06 11055851.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 833212.2004 0 0 838026.1138 0 0 920826.8859 803345.1484 0 0 0 970330.3793 0 0 0 0 0 0 0 0 9661764.567 9072764.648 9332704.129 10042622.29 8336066.505 8820680.752 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 0 0 0 0 0 0 0 0 7008547.523 6998740.967 9350554.283 9753149.957 7624184.097 7760206.092 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 9013028.326 7852340.584 10610590.49 0 363.2135_175.5 C14685 12-Dihydrostilbene;12-Diphenylethane;Dibenzyl 2M-H Unique NA 363.2135 175.5 4 363.2379_181.5 0 296289.7149 237552.2755 189688.1125 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172987.7845 119600.908 0 0 0 0 0 0 0 0 0 0 306745.9358 0 0 85229.39942 0 0 0 0 0 0 0 189504.69 244985.0423 352928.5551 171450.6739 173542.5235 350873.3787 0 0 0 0 0 0 0 0 0 352812.9797 570133.0191 0 0 0 0 177282.6195 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280825.5335 0 0 279090.7501 0 0 253502.6946 332857.1069 258806.9264 223477.9727 243799.3333 200557.7897 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 431631.153 0 0 310614.4821 0 0 0 0 0 0 239820.2639 0 391553.1206 297983.2016 0 0 0 0 0 0 0 0 0 0 138058.7582 0 0 129630.9359 155439.1381 367723.3032 211233.5773 145895.5459 452047.2134 0 0 0 0 283684.7599 220574.6284 0 0 0 0 0 0 0 0 0 265872.3256 0 0 0 0 0 120485.1152 0 0 0 0 0 267746.9169 126845.846 0 384808.3616 268408.5143 146160.5763 301529.8826 385671.3744 0 0 0 0 163422.0057 131416.7405 466715.494 0 363.2379_181.5 - - - - - 363.2379 181.5 4 363.2495_258.7 20327881.4 11058352.35 10233641.27 10078018.41 186584.1578 221247.0374 333445.5561 122928.3554 1335419.604 279705.6061 223910.6934 320655.9738 365815.9784 303257.9086 172954.5064 119644.4488 252039.0725 381314.5401 274116.325 439359.7594 359446.9082 251104.2774 169471.8567 1540562.13 463406.3135 435424.5556 222534.2219 213586.9304 101105.5937 520019.9933 194247.2109 326947.7675 441124.879 396386.8352 322807.0221 405013.0105 818017.4659 332760.7196 132735.6583 118772.2 474967.8584 265783.3921 295606.5263 1558445.155 475061.6778 503702.8911 14316953.33 12843555.91 9735600.382 9629972.707 15566150.93 15664440.73 62410.00654 132121.1312 128303.1065 0 763843.7552 460159.8217 100255.3099 173881.3948 485448.8727 944997.3936 2442687.695 575096.1416 328595.5424 0 1060755.397 1471646.378 172192.6531 204338.5564 184282.1708 0 595123.8589 511553.8327 244179.4953 412147.0064 429962.9425 293155.0666 78502.75779 84666.00495 70172.69089 346872.2318 439051.1694 321052.9224 0 655418.6193 326982.6992 1976241.485 215539.7729 543976.518 442783.3958 256735.3351 690802.9962 524030.0616 13622401.83 15424041.29 8666790.185 9886692.651 14788151.88 14657866.36 0 0 0 0 0 0 1430227.462 0 0 156314.6282 0 0 0 0 636129.0698 419710.5458 0 0 0 612833.9716 257516.6788 253952.0557 202213.7961 446642.082 1752639.035 0 0 938756.4319 1348644.9 458624.097 73784.16176 484346.8352 378656.6137 0 668302.5806 1410498.996 0 748601.0144 763893.0367 591610.4526 209935.1374 184521.2528 13213656.64 13161508.09 8463687.371 8336494.395 11238791.98 12567858.79 0 0 0 0 2306544.832 706949.8171 0 0 91730.97515 167361.9053 1299464.434 0 0 0 0 624003.1287 0 0 0 62174.64634 92483.43003 140087.6633 0 449987.3745 229520.5668 34605.76033 685258.9792 0 0 2556474.474 0 0 195171.7207 0 0 1698386.435 666508.0643 0 0 11162811.57 11388150.23 8273902.644 17045101.07 363.2495_258.7 - - - - - 363.2495 258.7 4 363.2636_230.5 303277.0801 0 0 0 0 0 445159.3038 566940.7461 409702.6642 360265.041 439911.5967 720078.9445 511236.2807 348340.2839 1173210.337 751389.4126 342165.2198 630041.1226 437161.8476 994390.8551 958991.6765 206614.4819 506581.5393 390278.0473 0 0 239730.9817 317681.6392 327657.5102 400133.0107 291666.563 922961.2248 338514.8491 459059.6824 399168.1445 0 525239.2113 1125983.566 319536.7522 648528.2072 510176.4442 790462.9039 577998.7995 550746.7152 0 0 0 0 0 0 0 0 0 0 495474.6249 361427.7789 0 264336.6349 495018.1952 475590.462 554904.0559 37573.59177 412593.0326 280084.9331 0 428985.453 430257.4883 481026.9118 216837.9225 330444.1593 813447.3524 0 0 0 810436.1689 747794.7842 0 615956.5938 490778.0774 166543.9006 760742.0628 291222.1494 531066.1951 770716.8385 459769.2234 845435.7436 579910.4357 266268.2645 873111.0767 452793.4746 916680.5887 551555.7996 0 0 0 0 0 0 0 0 0 0 403267.6132 207926.5831 738828.5826 587016.7171 303493.9271 499273.7621 507829.8149 1085742.101 514456.028 39189.31349 179799.2481 406717.967 642891.7017 612712.2606 383404.7608 611053.6938 525734.7981 293875.9791 0 0 800237.2782 613470.9873 417663.9284 347872.5111 697955.928 247932.4207 462684.4499 362116.2755 428395.8031 864526.3967 332354.5369 376153.5246 455791.1522 185939.135 0 212748.7664 341183.1514 1221793.554 0 0 0 0 0 0 0 0 0 0 339128.4652 535278.5122 0 416162.3056 380264.0349 276366.1047 368131.2356 633470.1469 271711.4793 538239.9782 0 0 340135.6086 472546.0062 0 0 267103.1666 0 0 381416.4958 0 0 0 0 0 530968.9998 396438.9316 0 964309.4862 388445.576 321870.8957 281254.2078 397434.8477 0 0 0 0 0 0 0 0 363.2636_230.5 - - - - - 363.2636 230.5 4 363.8587_151.8 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 159155.3817 0 0 282827.1436 135186.8286 101677.7331 0 0 0 0 0 0 0 0 0 0 0 72124.09838 188732.5112 212230.6146 151910.8126 199437.98 194500.9128 0 58339.32998 0 246174.3948 121527.8811 211253.9324 0 153991.1864 280757.4672 0 0 0 167181.4895 0 0 177520.0234 160799.2655 0 157089.3336 124538.4121 0 0 189706.8161 67032.68417 0 205348.3334 0 342845.5529 245576.6257 201715.107 73755.98367 159906.2422 152480.551 0 340448.4657 289372.5441 108475.9488 69782.20199 0 0 0 184276.5017 0 0 0 0 237525.2088 222715.8236 233929.0763 195986.3957 42563.29508 143191.3561 157590.2105 156547.6055 197696.0725 174987.4696 0 72896.01773 0 0 123268.0793 0 205456.2762 154266.5715 199429.8407 63165.85224 54878.73012 88143.44342 224568.9094 131800.5106 154372.0529 0 102236.9228 0 335687.1551 212347.7239 276062.4901 0 170411.6078 118409.0081 125660.1046 0 186283.0871 144569.0162 261589.2714 294439.9324 0 23004.33247 0 185741.3628 231500.1346 79672.79291 0 0 0 0 0 252643.0077 169344.437 159229.1037 0 0 208560.1954 73089.73616 0 189630.9365 244933.6919 168805.6428 71475.79502 128973.608 207678.2657 164357.5787 129742.8955 89213.52091 43206.18756 0 0 96116.27311 0 0 39991.49027 0 363.8587_151.8 - - - - - 363.8587 151.8 4 363.892_143.2 0 0 0 0 370875.7401 209305.5473 269559.3512 0 313527.1183 271526.3561 142597.55 0 277324.7928 367676.6073 459320.5857 248484.4885 302959.2051 499997.1118 414286.7502 399861.9596 414918.1214 346638.3227 483999.1943 291844.7397 384129.8965 308831.8584 428121.2539 421833.9154 343155.9739 243361.953 314462.2474 409011.0105 415700.7089 0 390824.7637 193217.7747 422209.902 349525.0832 270996.5026 180342.5206 199218.7167 192197.2965 0 267124.5168 47032.01963 120853.5451 0 0 0 0 0 0 379976.0216 378104.8325 0 521305.8672 505825.2295 471411.2302 496746.1645 471734.3728 404782.3968 490983.1091 314484.7469 0 177457.7732 162085.1949 287317.9806 307819.585 146144.0098 256499.2883 393920.1783 315202.4964 428629.356 424481.6684 381881.7345 311750.1179 167095.1139 150041.7451 387040.969 214358.1755 371936.8131 232850.1504 153563.5164 231460.568 318138.7443 259414.4767 0 236652.4274 340556.764 191079.4778 391962.6797 408177.811 337659.3554 99998.82846 0 0 0 181923.2159 0 0 413578.9544 255724.8885 184609.7978 303884.2204 386150.6706 221398.7954 198601.2874 483224.399 281232.6956 263485.3073 380083.3709 0 0 0 129887.7637 360426.3422 136768.603 185515.9569 206346.1673 116470.393 335422.3203 371424.9713 152166.7656 229375.94 280222.6717 326924.216 236246.7608 0 220656.6118 263983.3677 0 512285.6911 476438.8373 451683.0278 380737.6374 320274.8236 275250.2461 204064.0039 392220.0149 262435.6184 133875.9271 317710.9166 0 0 0 0 0 0 345998.9466 389963.9372 362673.3135 229985.7583 358735.3635 381822.5218 87843.47712 0 414466.0548 0 292476.5905 415211.2812 340339.902 0 0 0 0 0 485383.0379 249320.0347 288249.7438 0 319815.5617 216297.2507 0 0 0 113719.9341 294562.2734 0 0 224032.269 52294.92828 262260.9382 120328.8897 182712.7232 381852.8381 244505.0913 0 0 0 0 0 363.892_143.2 - - - - - 363.892 143.2 4 363.9402_28.9 0 0 0 0 572191.5928 768783.4975 0 3486565.604 3640547.796 597451.4445 4392512.362 2233842.974 0 2675397.678 0 2154457.736 0 968687.1803 1475571.589 3524551.653 4037120.605 1425862.197 1419398.755 3060871.311 680784.9892 728836.2379 2563961.21 2984946.621 2093849.274 1564451.086 3216628.86 1773350.944 2221265.402 0 2398626.22 429524.9692 3444377.044 1556530.624 2821896.849 4321901.816 2170010.426 2079467.842 3387430.982 2754255.894 930392.6831 909140.4711 0 0 0 0 0 0 0 0 0 1451659.713 0 1361311.593 899195.3977 456042.2415 1475964.252 1524207.383 4350117.239 1577523.915 3569767.125 1156176.765 1241784.745 2520990.34 2031793.043 3330669.367 2690344.089 3020980.897 0 0 220152.7766 2854440.946 0 0 1099466.587 4276838.503 828937.7394 0 2713803.164 2398342.497 1856385.76 2564066.36 930744.6087 0 1007738.668 3001880.912 1325315.166 2897641.706 1882266.829 1925355.054 0 0 0 0 0 0 1874887.639 260012.7788 1179526.623 2292480.656 575089.9229 1197251.583 2970496.389 4488304.678 3548712.557 1935127.237 0 0 1045606.859 0 3509156.846 1488513.27 1232097.425 3122164.268 3153387.003 1325068.932 0 1317097.927 1392180.855 2222642.89 220837.0858 1801692.37 2762295.786 2168192.091 3791332.674 449920.779 3999811.48 3682450.484 1630060.287 1320552.988 253663.4885 3163407.073 2071417.684 1180356.124 2924431.856 1727249.104 1743409.726 1093133.234 0 0 0 0 0 0 1257588.03 1198488.635 2137854.957 2256877.533 1361930.182 171148.3924 1724575.304 2074147.169 2903653.223 2031727.635 2641514.81 383385.1533 2584172.105 3185769.452 3876727.99 2047825.797 2533064.663 5613073.535 1681295.391 1176056.189 1775692.349 3739044.495 1397047.423 1446590.087 1286457.423 2910852.191 2733332.618 909881.1481 3045467.729 2537420.87 0 1997420.435 2219270.061 1584847.167 1062635.847 1392006.357 1176775.821 1204144.021 463893.1831 0 0 0 0 363.9402_28.9 - - - - - 363.9402 28.9 4 363.9703_47.3 0 0 2429997.262 0 0 0 198927.0697 0 0 0 0 0 2757837.727 0 0 0 0 0 0 130729.8604 0 0 216776.3187 165762.0135 0 0 236069.5562 0 0 0 0 0 0 0 0 0 0 0 0 167716.0081 1879014.179 0 0 0 0 0 1114557.666 1483056.651 0 0 1442039.181 3816940.663 0 0 0 468461.761 424186.3992 489474.4592 0 601133.4783 568394.828 470331.3853 2678347.166 498842.109 484455.162 610439.2878 450135.6307 530015.2222 558246.5019 475246.5303 510495.9917 474242.6708 453000.0475 264832.898 546640.0457 627378.8926 508215.8033 543760.5175 466043.9431 1079289.532 598066.5692 663130.0512 457175.2007 1154316.749 475729.1639 581888.5771 937774.6456 194325.8384 616648.8953 608532.0014 430839.1183 377697.3389 0 0 4380164.388 5427981.607 0 1101295 3081523.896 2098475.122 326683.0802 328334.0546 0 260639.174 1428806.21 0 0 0 0 0 2842810.11 257744.2883 0 0 0 0 0 0 0 0 0 0 0 0 384336.8258 0 0 0 0 275040.9501 0 351487.4596 390623.8031 0 574632.6952 399940.357 459556.9144 573010.722 453489.0904 453489.2399 0 0 3386435.863 0 327830.5702 0 0 1986729.787 68144.77833 115955.6221 1685384.477 186411.9502 239418.0637 127096.0862 106569.5564 0 106260.8043 89473.60626 0 137010.4611 1461927.502 316290.033 2118465.871 1859992.285 1916783.929 1725045.636 168060.1792 93474.80555 90613.24479 0 0 0 256656.4972 2220641.796 0 220787.9583 1274991.334 917824.3194 617933.1175 336167.2684 1786939.466 305792.0021 273983.2111 251715.0904 225846.6909 0 0 1957824.181 2723344.973 0 225902.9524 363.9703_47.3 - - - - - 363.9703 47.3 4 364.0402_160.2 0 0 0 0 486053.4861 0 183573.0439 222814.8139 0 200434.8066 219386.9158 266307.9826 164227.9119 0 205945.1525 154021.8031 158485.8291 347573.3853 568008.112 136977.8612 141192.9515 150366.1174 197258.2648 368806.4283 215863.9788 203261.7683 216512.4346 179215.65 270140.6241 240795.8954 202327.6862 198204.5772 196311.1881 267609.8628 213430.9317 319762.656 219013.5122 340233.9863 242639.2171 224218.9946 188843.3719 193437.5987 232945.6305 217133.8821 197729.8922 296074.526 167533.8901 157586.2718 0 236349.0834 158950.3217 150381.2659 319675.5696 391054.3313 365288.4629 433711.5935 365430.3418 187138.9628 249166.2767 278575.5101 248305.039 320238.32 285891.4823 159392.6375 167005.3641 159547.7296 232349.6131 283772.1789 62188.00663 247845.8277 313222.7846 219683.6129 237082.5218 237085.9875 192871.7391 162240.1806 134611.6906 290395.6518 243254.5813 315690.8287 430221.1545 343387.3339 258254.7611 215016.9865 275466.0866 0 0 0 401173.875 0 343749.9375 284010.0157 201042.6674 255069.3078 295950.8086 174899.2493 316216.7555 301245.3523 231808.9753 199281.9151 185469.1922 131603.7659 111583.229 217270.9262 145698.203 140012.0425 390722.4651 121911.6311 220574.0684 0 161230.2859 230048.2992 162521.9483 245688.1099 261009.0219 284331.4768 294337.3076 342345.0352 349190.9528 374687.8565 124887.9174 257892.567 237386.0309 193251.6071 218694.6469 158254.1527 272915.0852 238343.3392 404487.1389 431613.1194 224041.2506 172933.9006 249493.1657 207656.2207 139907.9872 238654.8929 158501.4369 270692.5874 298496.1513 292144.1901 180940.3403 151676.6364 254823.5491 241677.392 287747.5496 333322.2772 197414.8317 123799.3461 195604.6183 227812.698 485299.6799 100197.981 287830.4948 265979.2725 152443.6614 153919.439 202544.2666 343713.2172 290295.0946 137382.9759 249496.0634 108324.9827 200400.4696 193084.6343 215035.1223 202508.9059 272925.7373 126906.8293 145650.1423 189423.3084 190326.924 354178.2869 283637.48 196199.3601 176044.1744 307556.2395 410974.8497 376136.8695 251076.2191 297149.9623 191876.4053 254164.9569 260966.1445 196619.4285 196967.9233 335424.7491 218696.0221 294990.402 210670.8423 250814.635 252627.4045 364.0402_160.2 C11229;C14864;C14865 Epoxiconazole;S-(2-Chloroacetyl)glutathione;2-(S-Glutathionyl)acetyl chloride M+Cl;M-H2O-H;M-H2O-H Multiple NA;InChIKey=QJDRMMRBPVHMAD-WZTWBHKBNA-N;InChIKey=QUWRSBQWJGCKIV-WZTWBHKBNA-N 364.0402 160.2 4;4;4 364.1599_211.6 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 122253.4473 0 0 0 0 0 0 0 869897.1271 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332526.7932 0 0 0 134272.0792 0 41821.4329 266018.7388 0 0 140866.6439 402002.3725 0 89370.48039 872792.3351 0 343106.6133 261754.4804 42544.90459 48931.46391 182159.3922 293442.8926 499463.9257 0 157873.8029 934907.9248 486490.1361 180765.5504 0 0 0 0 0 0 0 0 0 0 1014491.416 136641.4744 427603.3093 869193.7565 280417.4753 162819.1208 1703779.382 150094.3132 201279.7555 306830.1507 116505.1628 90258.97848 128825.2145 135361.9045 102138.6817 227803.6212 298067.3033 313073.8634 0 0 273312.1856 141867.7084 267783.4142 124319.0695 102006.3124 105980.627 531429.9621 259473.2697 419280.5162 107927.044 121755.5174 113368.5987 311046.2599 193935.4657 161390.1207 288124.8983 178655.1952 212648.8074 1530672.992 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 101857.8618 0 0 0 0 46536.53215 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 515259.8033 321541.6004 0 0 0 0 0 0 0 0 364.1599_211.6 C07174 Trimethaphan M-H Unique InChIKey=CHQOEHPMXSHGCL-UHFFFAOYSA-N 364.1599 211.6 3 364.2171_177.2 0 2342471.108 1672296.872 1746040.653 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 246154.5802 0 0 0 0 0 0 0 0 0 0 1944730.41 1908038.752 2797681.767 2093596.386 2229169.622 2215692.256 0 0 0 0 0 0 0 0 0 0 0 0 0 878667.3785 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 1948122.142 1921516.608 1841786.575 2132101.799 1604010.301 1566721.658 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 0 0 0 0 0 1455243.92 1356529.743 2040020.657 2046460.667 1577068.588 1579362.42 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 1888626.856 1738646.163 2127109.947 0 364.2171_177.2 - - - - - 364.2171 177.2 4 364.2236_168 0 536774.7026 137369.0975 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 44656.62126 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98153.74558 81116.11007 888181.7696 561787.1566 200613.0378 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214035.5836 0 0 0 0 0 0 0 0 0 0 0 0 0 18322.71643 0 0 137617.3908 181492.9703 322744.8835 363362.0254 147049.1441 175317.3427 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 381322.6735 443235.4327 46455.44817 40956.30071 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222768.0505 0 0 0 0 0 0 0 0 0 0 0 80939.73648 0 0 0 0 0 1051653.021 0 0 0 0 0 80919.94537 65005.44108 516519.4523 0 364.2236_168 C06092;C08660;C08672;C08680;C08685;C10814;C20059 Veatchine;Atisine;Cuauchichicine;Veatchine15-deoxy-1617-dihydro-15-oxo- (16-beta20S)-;Denudatine;Garryine;Paravallarine;Samandenone M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;NA;NA;NA;NA;NA 364.2236 168 4;4;4;4;4;4;4 364.2531_258.8 3369082.961 1703649.134 1801737.279 2044777.202 0 0 0 0 230223.3786 0 150236.3616 504630.8786 0 0 0 0 0 0 0 0 315799.5067 0 0 312630.6675 0 437599.354 0 0 0 0 0 0 985862.568 268510.7426 0 0 0 0 0 0 120183.8616 0 0 341873.8313 0 268835.9246 2505611.898 2244893.609 1781355.884 1271780.848 2110662.937 2170974.065 0 0 0 0 0 0 0 3390677.83 0 641753.7276 308576.5003 0 0 0 0 518017.254 700155.7537 0 0 0 282434.8645 927067.141 0 0 674799.7992 0 0 0 0 0 398703.3671 0 0 0 0 870207.623 0 0 0 0 85552.84526 0 1988063.268 2167619.275 980753.3405 1264942.76 1843112.309 1867348.091 0 0 0 0 0 0 659782.6282 0 0 0 0 0 1456141.756 0 0 1530762.894 0 0 0 0 0 0 0 0 464897.8303 0 1025225.371 828068.5363 50933.88881 0 0 0 0 0 0 358605.4285 0 0 0 0 0 0 2360412.501 1901025.084 1412954.061 877330.2324 1842556.274 1609315.133 0 0 0 0 73512.54724 0 0 0 0 0 0 0 0 0 0 1202670.535 0 0 0 0 0 0 0 0 0 0 0 0 0 137027.8837 0 0 0 0 0 2923441.44 0 0 0 1197083.284 1488883.759 1504131.637 2096474.441 364.2531_258.8 C10768 (-)-Jamine;Homoormosanine M+Cl Unique NA 364.2531 258.8 4 364.2555_151.4 0 566088.9313 423404.1016 385915.7712 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 352458.3083 380077.8859 585101.5307 365751.828 0 380139.7793 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 367897.6861 339312.6069 359893.98 434365.7717 420672.7049 440828.3873 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348487.7942 396038.5801 468762.8893 520845.3021 448035.7773 450556.2792 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 413942.3176 440704.4148 583931.9967 0 364.2555_151.4 C10768 (-)-Jamine;Homoormosanine M+Cl Unique NA 364.2555 151.4 4 364.3736_295.1 0 0 0 0 0 0 470232.0999 459931.1628 370078.796 372597.9257 385213.7219 374379.6357 376615.4523 401091.6469 482085.6789 371839.1181 477284.857 478077.1414 436983.4323 527297.965 477418.4542 435251.0076 409151.4979 440382.568 0 0 442981.0501 392944.3843 690666.3272 535546.8979 412151.0817 470578.3369 539796.5924 504723.7489 478950.948 465663.7558 471081.1089 441641.9778 554486.0909 513467.7046 477837.5343 559032.2721 391385.0781 401381.1593 899669.4653 674329.646 0 0 0 0 0 0 718859.2998 598036.9186 394917.6458 336607.9425 399893.2299 423065.7895 389256.2228 418374.1937 387462.7906 508430.8735 451358.7243 0 640584.4263 502870.0108 383723.1995 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3169680.781 4016126.508 3392287.03 3053530.473 368898.9702 1789700.826 3121407.17 243341.2549 2316050.054 453789.3759 3600979.319 416742.8833 1493480.679 2380348.904 2539322.581 965807.4575 3064812.579 2635213.238 0 0 576600.4858 0 1045005.279 0 2531439.365 2557203.751 0 0 674782.532 379460.9627 447741.3452 2583437.677 934664.4461 1189601.713 1123258.097 0 0 0 0 0 0 0 978496.2657 805489.331 0 0 1209554.187 627991.0304 2762959.099 1513436.261 441582.1013 0 0 1619129.384 0 0 0 0 4746885.859 3483116.761 2684846.112 2019000.473 253106.6204 887442.5021 1642324.924 2429270.877 3508264.632 791426.449 500397.4498 889118.033 0 2510082.357 2088716.739 593152.2232 0 486682.9507 4038305.601 4145477.705 1922780.59 353753.9124 1558884.8 1852766.032 2649931.562 0 0 0 0 0 0 3033122.334 0 0 2206917.897 4207210.452 1432274.599 798150.5131 1146954.201 0 881868.2416 5662588.234 893411.0889 0 821373.1975 0 1041193.685 769003.7912 758063.029 0 1053645.658 1886163.619 0 0 833702.2709 0 2518662.801 0 0 850972.4597 1677149.415 3090082.291 1301321.23 1332172.93 2184516.733 5598445.525 481584.1859 1130409.416 857948.0536 892897.4473 0 0 0 0 364.9364_28.4 C18405 Prothiofos M+Na-2H Unique NA 364.9364 28.4 4 364.9601_28.6 2406059.772 1562112.143 1952913.06 875673.1418 1865539.653 2367284.199 2309755.383 8293940.266 3373788.569 2463296.44 4295925.956 2830107.457 21773254.08 3644464.121 6833990.096 4856062.126 8020562.402 6702120.416 5773816.091 2168885.81 3562548.934 4424699.965 1853505.582 2351791.724 1748993.523 2577974.831 1890574.205 6814470.472 3911475.496 2665121.172 4545247.163 2583267.956 10400396.99 3919157.969 2725168.063 2624847.052 2129455.595 1891346.807 1298876.683 1949524.522 2614970.237 5924316.748 3268978.38 2635469.192 2259789.882 2225318.532 1695308.096 1353779.036 1343933.565 2796313.771 2789906.577 2948770.586 2658604.381 1780700.877 1764519.263 3919668.301 4207497.292 3749682.618 10788165.58 2258712.528 3522365.587 1413091.233 5483080.605 589559.8972 837677.2108 1043806.624 3680646.317 2085363.262 1869682.91 3352820.721 3354207.118 1551755.989 1604167.813 2869478.768 1483329.594 5337807.021 4729266.025 4854227.479 11067697.12 2697096.248 6864703.279 3265592.849 10507859.36 2018448.431 1592292.406 16885155.09 6315505.183 2136470.16 2924055.301 3087017.512 6188484.16 3059326.435 1979852.788 1236508.102 2230030.581 3111284.925 1947247.875 1207976.152 1713760.135 701497.1823 3155219.503 3224304.007 2490063.816 4098055.251 7595621.692 1991868.372 3324163.654 1685461.782 698583.8287 989733.0575 6515750.483 2590319.686 4123725.435 6451616.364 8600426.316 4247640.819 5166809.463 2199411.063 3194617.278 3459334.633 3736983.14 1275921.517 2061445.358 6339874.036 12037764.15 6284150.058 2218024.733 2530463.331 4839988.629 15406843.07 4268857.095 8706435.001 7387671.195 10204897.68 1932817.643 2502426.197 1415522.438 2669278.997 2792758.616 0 1362803.28 1563410.081 1631198.075 957048.2979 95764.48198 472867.5714 531802.6832 1576102.563 3375952.611 2180262.292 9838819.583 2303205.054 2179191.523 1308617.626 4004667.917 3783969.69 11986010.05 3878955.653 4384782.656 3017929.29 6216862.063 3027359.644 14517072.15 2835593.589 1547320.622 2719992.599 4819410.843 1319439.867 849075.1866 8102334.948 11026513.5 2189923.626 3047310.651 2860625.396 10729085.34 6137027.238 3157186.726 3000765.062 6172488.997 2038261.645 2243551.464 2837544.709 2603283.283 1069507.505 5854595.477 3831278.451 996819.9034 572551.9982 563568.9559 737750.5129 2835350.966 364.9601_28.6 C18964 Athidathion M+Cl Unique NA 364.9601 28.6 4 364.9659_86.6 0 0 0 0 0 0 15936.53488 0 11734.92788 0 0 0 0 0 0 0 0 0 0 0 0 0 20642.92294 0 0 64242.96719 8366.324822 0 0 0 0 0 0 0 0 30415.45968 26766.02896 0 29360.62847 0 35483.91167 0 0 0 0 64411.81814 0 0 0 0 0 0 283400.6563 488878.5006 242739.2859 0 197367.6379 436364.6463 0 280745.0678 273532.7814 184863.5583 274109.824 560655.4367 355550.359 106865.8947 0 223298.7671 314231.4285 295036.9356 263445.7198 249789.0461 0 0 289090.5643 448645.0661 633354.5972 270130.9143 0 309846.2033 0 227105.4587 0 480374.951 223028.8842 0 535729.286 277964.2296 232070.7085 233605.0155 375613.3979 0 0 0 0 0 0 93102.68881 115689.527 104639.6718 149744.8066 137598.1086 118579.1862 0 0 105009.939 170339.4674 187478.4201 109141.3984 95428.98353 0 0 0 0 0 0 0 0 140011.5566 0 84288.21692 98803.26516 191795.6394 0 0 0 96378.18479 114904.2526 0 0 78795.59153 0 116624.9483 0 171052.0842 159659.1637 171497.6934 172073.2272 0 170684.5014 78951.10734 0 246870.0718 84387.00257 599613.7691 2892973.497 0 0 0 0 0 3285810.409 0 0 0 0 0 0 2268728.672 0 0 0 0 0 0 0 0 0 0 0 0 177681.9723 43917.3823 20322.24938 0 0 0 139209.0888 0 14547.50041 0 82276.56777 0 90171.03046 0 0 0 0 0 0 0 364.9659_86.6 C18964 Athidathion M+Cl Unique NA 364.9659 86.6 4 365.06_59.2 1101747.329 190924.9264 1209137.442 1274514.479 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 1088681.855 1233536.617 0 181326.6639 1257753.199 1320863.224 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 0 0 0 1143139.086 1155117.943 147417.2975 172995.6766 1149593.68 1161389.941 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 1352645.299 1010847.048 165011.3959 168071.5335 1076341.997 1071866.693 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 1132427.466 1138138.649 179207.9196 1545612.622 365.06_59.2 C17239 p-Hydroxyphenylacetothiohydroximate 2M-H Unique NA 365.06 59.2 4 365.1168_247 1063748.517 658381.1403 0 0 55118.42263 413350.5076 1144104.541 1149293.553 1387027.986 1274917.416 1625407.347 1694856.661 1298838.323 1564908.823 1827495.927 1774613.047 2187789.909 1029988.233 1600461.077 1655404.948 1382438.31 1837644.181 1408916.283 1505531.072 860575.3962 883808.501 1438236.499 830561.1885 1367479.213 916609.546 1822164.704 1392856.492 1772127.236 1653192.991 1787239.865 622535.7095 1625600.584 1742777.582 1608887.712 1883712.745 1409828.724 1686415.533 1768562.62 1635381.537 736599.1793 658203.6039 345618.1327 248246.5503 566904.4887 219887.6246 109134.9932 156136.9159 138431.0697 287856.8162 1033431.592 1132169.309 1134398.241 1423876.747 1366578.129 1255585.025 1277536.472 1093245.746 1317160.881 2024087.321 1879296.794 1436718.59 1748764.141 2336497.867 1613308.885 1675176.643 1686557.57 1834257.616 716962.6187 779192.5665 1755485.069 1926810.676 1469604.304 1683264.199 1617309.181 1614283.244 1386416.282 1896445.018 1532421.797 1729017.315 1936958.537 1644715.294 1279257.653 1495226.897 1752241.413 1612764.354 1569845.794 1246221.701 686492.5421 722001.1717 289406.4089 218268.368 366469.6199 185029.0559 0 101646.4265 296135.6345 113331.1596 1160044.766 0 1381574.5 0 1467893.69 1179911.15 1576817.632 1404358.021 1697091.789 1120228.188 1951726.528 1375196.366 1470998.588 1933585.967 1475364.581 1547841.58 1420358.39 1609325.541 652929.508 552322.8231 1697777.01 1258649.382 1417858.141 1701072.907 1461956.184 1496389.547 2678612.066 1839266.053 1758627.906 1501470.976 1200516.351 1541359.314 1935741.267 1465865.723 1415397.1 1573955.888 1708884.071 1762173.792 732772.3666 727400.6626 0 149366.0707 362379.2766 0 0 0 0 81814.77593 616763.56 1103530.28 1026779.114 1314520.414 1062636.124 1545964.953 1234559.988 860759.4405 1140941.406 1223989.739 1599548.217 1528391.903 1829629.168 1774223.879 1373035.496 1549307.288 1407471.467 656547.5786 690289.8354 1869715.685 1719801.905 1609797.99 1228724.582 1348361.94 1861895.279 1699232.401 1201130.001 1391431.623 2821829.382 1175835.424 1091740.853 980179.1091 1584793.6 1279081.586 2142017.058 703092.4768 703416.8615 1164792.08 0 0 0 365.1168_247 C08504 Macrozamin M-H2O-H Unique NA 365.1168 247 4 365.1187_169.6 0 559940.484 487728.6528 518126.3104 581128.1511 587079.7804 300985.9235 443687.6853 574416.6107 379739.5857 507062.8263 328597.4417 0 423586.6428 587576.8083 513844.5497 516480.6428 615014.9869 782403.2744 580644.7363 455466.3087 407191.0749 724675.1326 521648.1599 576270.4068 569766.9948 428529.9982 514332.1997 701754.9769 279390.7722 630967.0716 678847.5267 1071025.833 526758.1997 678139.0427 408715.4349 663790.8788 631539.4251 657619.6255 734322.8586 575465.1187 457410.2535 380779.6234 446558.2256 364536.5217 399822.78 931744.8812 517886.1155 430633.0645 442750.1231 1290069.784 1348971.004 638554.6479 659786.3927 434809.9208 454647.3338 457037.4131 477156.749 459754.3477 484847.2248 493081.3727 492069.4251 446635.9122 376624.2583 387722.4666 351112.0119 479499.043 404633.1584 494564.6523 503530.557 479497.3109 494217.9288 667865.8752 636311.8982 0 543567.6953 493269.7629 461392.0889 478333.9583 380144.4748 518224.9898 482481.8023 451335.7832 487741.4438 510322.7917 542879.954 0 504150.2373 600972.7969 599341.7803 584256.9142 481766.4495 597486.4072 569664.7765 1242335.242 1207674.101 397874.5466 203946.187 602437.7955 661863.8399 604801.78 672500.2663 237045.7319 0 403915.7406 0 523336.0734 590462.179 478694.8984 417009.0411 380951.3189 321185.682 0 279761.4215 487228.1457 681569.6032 540635.7321 438927.6083 478523.7859 402741.6458 811067.1443 759821.404 627143.6155 706142.4821 564237.7827 502219.8544 414899.6568 488585.5752 540581.9539 497707.1861 574417.4704 554552.6289 701152.3912 818819.1032 749749.0847 659421.6325 694515.8599 982861.4314 841821.5081 1359596.935 599167.855 613608.6192 626158.8727 537176.2516 161276.9422 524004.3301 449278.4118 546659.1949 642084.0164 667924.7586 558767.6255 569243.0445 773186.2004 432808.295 420849.3345 565697.3568 525547.3891 643658.5249 521032.1747 235645.0622 576951.2378 462347.2385 631210.9122 391889.334 412484.4197 474743.1116 309336.5257 723034.5865 718969.1351 740937.5196 0 643014.6538 736409.1167 428408.734 592183.9992 660589.9024 313476.3739 596040.463 1266574.819 318653.7205 470799.4005 292392.2978 575164.6981 360671.7263 474227.0678 539770.7201 579230.1495 549952.2714 477703.4311 458525.2678 461676.3139 365.1187_169.6 C08504;C11652;C11653 Macrozamin;8-Epiiridotrial glucoside;Boschnaloside;Iridotrial glucoside M-H2O-H;M+Na-2H;M+Na-2H Multiple NA;NA;NA 365.1187 169.6 4;4;4 365.1376_24.8 3066513.949 2233389.591 3528488.453 3280861.086 7831405.455 6517383.202 2933720.275 2553606.196 2521534.019 4770549.568 3901302.647 2857377.349 1988819.138 3937578.936 2608146.494 4385889.467 2054571.622 3077953.18 2589644.932 4154194.075 6788562.59 3388259.255 5541353.014 4101960.148 6267360.258 8123433.347 2725517.759 7742989.088 3114120.224 2210919.515 3324420.641 3830683.735 3063655.729 1936790.016 3499925.079 4449491.261 5173076.778 3809934.701 4297721.162 3122231.505 3522250.717 3006920.26 4436185.327 4011172.156 6947995.258 6463625.951 3428818.84 3900695.321 2513506.443 2139543.281 8118192.062 8844178.047 4428972.245 4430305.558 3056841.61 3279619.475 2762918.76 2645964.754 2150518.659 4929333.843 2868769.083 3351212.695 3384530.113 2702143.467 2278984.719 2618515.253 4002760.277 7470015.953 3551801.951 3660996.276 2497116.422 2711995.244 4825036.596 4207568.564 3369726.652 4821878.185 2021803.691 3475424.213 2864554.072 3770211.037 2922418.186 3091648.118 3925820.404 3187258.06 2878866.082 4245214.895 3179263.876 2447320.192 3754356.001 4326438.455 3481572.529 3279948.783 7206929.821 6683409.11 7585795.773 8028609.835 3664331.569 1862067.664 5849152.012 6223164.947 6373587.535 3733858.379 2814707.221 1819382.505 1636876.236 2673803.565 3165904.216 2983432.375 3571437.669 2378405.55 0 3888444.969 3077261.18 3542754.639 2583923.697 2773655.445 2349924.409 3767501.488 3230284.941 3378108.482 5079139.857 4237819.018 4457995.113 2516722.484 1821306.395 2847293.285 3065541.452 3575588.07 3387854.804 4021892.355 4675164.558 2481788.99 2815870.948 3638176.876 7932693.062 3871851.867 4739005.072 4405430.172 7495021.95 4359497.797 6749660.582 5512329.047 7671431.189 5785586.066 2619911.261 518231.6187 2425019.68 3998574.684 4094579.55 3591631.092 3116499.342 2189446.811 3614147.506 3020911.305 6371064.289 3276571.567 2795940.942 2777898.838 3349116.038 3795653.543 4794005.815 5257074.48 2506129.521 4221212.918 2209332.745 3689806.919 2566083.757 3228560.02 3542304.785 3230046.501 1892910.973 5765037.832 3222693.243 4401918.394 5761827.916 5231870.985 6466459.981 4817260.434 4600789.967 6304151.56 7010075.841 4352309.564 3111929.098 6846382.149 5002825.392 4829679.429 6370035.409 2831255.287 5015004.315 3087403.368 4672688.09 365.1376_24.8 - - - - - 365.1376 24.8 4 365.138_103.2 288955.1964 0 86292.05069 0 1036256.771 1082834.61 144316.0066 110197.6341 257669.5816 656495.981 568961.8679 408928.7338 0 612821.8092 0 415278.8774 0 75303.10791 169160.1788 538080.6415 1463353.43 369171.3523 1301398.715 644100.1745 1394362.733 1467295.82 254036.2029 1373879.612 317421.1934 201415.193 376791.9778 365449.1668 122492.1737 172052.0655 380774.2405 676031.6779 1382438.146 476368.4824 288777.5827 334985.242 270756.1333 401368.3702 433929.6774 408259.7372 1009739.767 1181907.725 0 0 0 333524.5916 1103449.326 1143944.96 568546.6034 778846.5731 308657.9548 442395.2668 548629.9399 434956.1668 458929.2357 1233557.174 0 451189.5429 304232.5364 421152.1637 565341.8013 217552.356 179330.0966 1542988.888 302475.0496 478982.7396 0 238848.8268 658345.3765 693730.0222 290714.0737 587171.4936 67001.00841 719061.9163 555377.0837 297522.3396 365111.4602 229227.5786 540777.1257 372391.3693 0 503083.9825 241862.0523 372246.3185 605727.9635 746923.5332 213653.7731 543410.8472 1695386.213 1330258.633 727960.1911 558150.3824 0 347687.652 415855.9763 411168.3923 446289.6977 447136.5319 449333.3625 0 368831.2548 0 413620.5534 322210.8371 396859.6378 434432.5556 4230338.149 422111.3924 321399.0286 444264.4287 355556.4428 0 357968.5485 471503.7745 467195.5284 436373.1411 460192.4107 451339.9754 451327.721 373542.2501 396619.3052 395082.9321 384697.0502 404427.1897 0 431430.9582 490616.0725 382794.4168 456786.9666 363262.7255 541482.4583 447316.507 494371.2244 494317.6342 630833.8919 452638.3936 550495.4811 579217.6098 384125.8486 394462.53 323721.3296 0 0 0 313013.2344 392227.338 1130021.408 157019.8568 487746.2178 390802.2393 942231.0685 565063.4592 0 402424.1983 451143.8389 814759.7703 467811.5103 1387725.93 434780.2148 809870.4951 292995.159 701615.4704 641603.909 366456.8858 423531.4492 396754.2084 528618.9887 590897.6633 354066.472 663394.2853 1068995.212 693925.5282 601362.7717 323082.5911 406565.6154 765870.9421 1200401.469 604367.935 0 1393680.351 603598.9898 657855.7223 723384.7595 0 0 0 523860.1596 365.138_103.2 - - - - - 365.138 103.2 4 365.1749_163.8 0 0 0 0 90997.29563 0 0 0 0 0 0 0 121140.0552 0 0 0 0 432142.8869 0 0 0 0 531193.4172 359642.789 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 66486.72277 0 0 72015.41643 0 0 0 0 0 0 0 220546.7765 0 0 248349.2414 972996.5056 0 0 0 0 101240.7433 0 0 0 0 571798.8816 187973.8184 0 0 0 0 0 0 78531.90652 0 0 0 0 0 0 98620.66024 69845.23064 0 0 0 261949.8259 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253982.8789 0 0 0 0 0 629859.4185 0 0 0 0 0 0 0 0 240811.4097 0 0 0 722109.0921 0 185322.9674 0 27612.42866 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 479468.1329 0 0 0 0 0 0 365.1749_163.8 C15053;C15340 22-Dimethyl-3-(4-methoxyphenyl)-4-propyl-2H-1-benzopyran-7-ol acetate;202121-Trifluoro-3-methoxy-19-nor-17alpha-pregna-135(10)20-tetraen-17-ol;17-(Trifluorovinyl)-3-(methyl ether)-17beta-estradiol M-H;M-H Multiple NA;NA 365.1749 163.8 3;3 365.1942_45.3 0 2762164.928 1369758.222 1020371.262 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 0 821604.3255 1870679.33 2103211.735 1655262.912 1108815.189 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 0 0 0 0 0 0 1497581.668 1437782.739 2123303.958 2137769.791 1482821.55 1479288.119 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 1172850.172 1254830.775 2147129.884 2440809.725 1850122.416 1357887.849 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 617317.1346 2321415.308 1973191.077 0 365.1942_45.3 C05950;C08758;C15381;C15438 20-COOH-Leukotriene B4;20-COOH-LTB4;20-Carboxy-leukotriene B4;512-Dihydroxy-delta581114-eicosapolyendioic acid;Chaparrolide;6alpha9-Difluoro-11beta-hydroxypregn-4-ene-320-dione;6alpha9-Difluoro-11beta-hydroxyprogesterone;Bis(2-butoxyethyl)phthalate;beta-Butoxyethyl phthalate M-H;M-H;M-H;M-H Multiple InChIKey=SXWGPVJGNOLNHT-VFLUTPEKSA-N;NA;NA;NA 365.1942 45.3 3;3;3;3 365.2078_72.3 0 2270268.94 4402136.739 3548893.418 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 2450257.648 0 0 0 0 0 2280066.873 0 0 0 0 0 0 0 0 0 0 4062044.255 4195543.254 2525989.218 1993638.719 4128912.674 4134812.682 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 3900912.046 4049539.839 1997381.385 1741611.256 4028202.364 3793008.347 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 3537677.618 3418886.532 1746990.7 2809616.65 4453088.541 4203648.175 0 0 0 0 0 0 0 0 1903575.518 1988740.199 0 0 0 0 0 999792.5651 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4578702.593 4580848.844 2998367.691 1329298.172 365.2078_72.3 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+Cl;M+Cl;M+Cl Multiple InChIKey=MDIUMSLCYIJBQC-MVFSOIOZSA-N;InChIKey=NTVFQBIHLSPEGQ-SYMVGPSASA-N;NA 365.2078 72.3 2;2;2 365.2341_265.5 6430885.739 5463440.664 2281977.335 2456919.258 918501.8362 827960.4199 808534.8466 619871.9972 981999.1494 611772.9739 651159.3088 0 953049.1463 0 585522.1059 667970.3243 694082.352 773309.0849 0 705310.7321 623768.806 0 843691.7815 1615307.383 1023409.296 815482.2605 579515.0741 0 673848.4406 825611.4605 0 674596.7979 0 0 999801.4659 738889.9352 0 0 0 704116.2948 0 1149870.352 700307.5153 1029520.108 1120461.432 1267876.924 3270590.879 3482603.08 1969192.572 1745754.847 3106233.802 3358167.686 493101.5551 594993.3873 641151.4353 1122568.988 593720.5774 146746.543 417459.3168 608242.3785 0 691378.2307 0 1718259.452 848791.3906 1100943.76 3864508.728 2936244.47 649758.4565 519451.469 0 0 1885933.707 1400229.645 536371.0626 447602.3393 432915.3478 0 373083.6367 516351.4366 282828.2001 1053272.472 0 0 522112.3603 0 0 0 279029.3039 542838.0848 483768.902 829568.0545 1253951.04 1403881.679 5431068.096 5246343.783 3065481.217 2453573.187 4034289.942 3872445.845 482013.5935 395440.748 0 0 374981.0267 0 662669.3581 0 580723.1972 1070652.002 0 0 0 0 373983.285 1566709.353 0 447391.4192 0 1066824.637 1038031.968 1239896.336 480615.6798 758650.7259 0 327769.1804 590868.8246 1505239.555 0 0 0 0 0 418654.308 1292623.797 1080729.782 813382.1189 1012868.498 0 0 1176912.9 1027849.729 4777427.511 4987340.893 3531163.398 2831492.139 3747589.19 3463887.9 435904.8248 605189.9848 0 568943.4905 727721.3084 392718.5558 0 0 0 660099.308 0 502238.8704 0 0 0 1795255.71 523833.5311 967618.2984 0 1135729.26 1149253.091 61779.70858 0 404469.2861 0 1087824.018 0 0 0 2267706.984 561053.165 306476.0548 0 873956.1685 0 1247421.333 1464267.819 521007.5195 801563.9125 5446652.44 4039825.699 3348421.3 3644282.967 365.2341_265.5 C05472;C05481 Urocortisol;Tetrahydrocortisol;5beta-Pregnane-3alpha11beta17alpha21-tetrol-20-one;Cortolone M-H;M-H Multiple InChIKey=AODPIQQILQLWGS-OBRSLYEHSA-N;InChIKey=JXCOSKURGJMQSG-AZQJGLEESA-N 365.2341 265.5 3;3 365.2444_20.9 0 754342.0908 0 0 681458.603 739781.0439 45954.75411 25823.70587 469170.8321 331802.7349 13331.95195 799461.4436 482920.2828 26361.32137 208540.743 454402.5832 528466.7371 72386.70119 90431.80881 327087.4068 558317.377 105044.8678 64257.75916 66399.19194 650705.4161 574119.2849 199202.6363 57400.62202 92324.74961 151360.8761 82842.73958 409043.8616 79382.85087 91990.29182 124985.3617 369075.027 632087.5166 751656.3646 175625.4313 423134.542 291387.5177 161594.0053 217282.7322 411218.7778 933224.8082 1094830.561 1080783.146 1919245.876 2109634.939 722643.2546 434464.8018 354321.9899 482417.4334 314070.3049 426426.1643 411621.4786 605773.5056 601915.3213 552911.3277 509983.6422 322588.0911 530685.4204 339890.6254 949301.3491 125157.0062 840402.1676 620772.2971 256866.5395 121270.1048 444124.8871 77586.20454 87852.53799 113663.2862 329634.9279 608178.2899 108937.2098 94066.04952 148879.921 140050.5019 118648.3476 236669.968 688473.1956 144371.8811 146393.7718 239249.1816 2218798.227 232066.2048 213881.9517 180146.3705 230720.7594 217661.4302 433432.0528 131371.0495 521364.0896 226645.0702 322681.1555 184245.9906 446587.2211 324701.0662 402230.8228 80978.15962 76314.81692 125817.3599 198780.3341 231473.1359 254725.4758 397364.6284 284789.4398 370213.1951 2837816.117 239336.4449 557327.7623 230559.9292 182523.7567 237072.8898 246547.0356 308928.7879 190893.0721 238801.9944 171955.2599 449626.2534 934293.5228 302268.3669 227674.3455 874037.5961 250768.7455 290312.8437 278103.5687 223565.6636 170063.7242 242025.1651 301076.7069 260919.5626 352432.6104 373775.45 501559.2736 420965.0348 340263.7561 343382.8812 372407.1369 203538.7401 863998.31 232304.7529 345058.8401 670230.807 1133199.125 412597.435 1301787.081 356162.8828 143820.8942 340962.4549 951008.4818 287044.8921 162732.6049 307928.6093 192263.8225 203951.4085 250266.9334 191232.2216 338763.5545 157813.8967 213242.3827 727164.2161 231688.6327 210717.3681 346763.2037 297380.5994 125459.2735 153408.8003 431683.511 188092.186 265060.9952 223138.164 208399.549 135411.2311 333108.7181 516117.2004 106623.4373 1016636.247 310749.0966 226540.842 239411.7779 208379.8509 156480.257 379276.8715 187966.7013 104559.5059 1251232.8 752009.4558 744740.0984 830702.2204 365.2444_20.9 C12452;C12453 Acetyltropine;3-Acetyltropine;Acetylpseudotropine 2M-H;2M-H Multiple NA;NA 365.2444 20.9 4;4 365.2445_253.5 230223313.5 109101710.4 18974750.54 22510826.22 30008074.66 75935528.21 255798643.4 299585396.5 289158808.9 350005891.2 328090078.3 303499828.6 296541418.2 294656729.3 330011579.5 328349979.5 284013649.4 294219426 334538935.6 327464263 279989567.8 355332054.7 290987126.6 329586849.6 161710086.3 165579974.8 326280631.4 309762036.2 311052266.7 267478980.2 343041911.9 329458769.8 358066687 353515592.7 347044262.7 222897518.1 323153790.4 345165738.1 359976072.8 358954272.9 332117045 382378375.9 355593604.7 310155304.8 164853288 155928754.4 98192345.63 87950073.57 82290899.56 58353158.87 55004141.21 61682934.22 39772015.15 51668395.06 230946348.1 250120632.6 261852271.8 270222447.9 274113206.5 280100829.5 255272166.2 237276805.5 260951489.5 354763353.6 357442722.6 323644787.9 354230881.2 388082698.4 331259939 335577541.7 351163973.2 312453605.3 151676915.8 150660262.5 327789671.2 393018543 335681143.8 359345620.8 327994666 312376336.8 381517898.9 355886715.9 306124292.2 360617936.9 305673992.7 349670690 310830585.9 329216958.4 304257069.8 330104525.9 324064693.8 330637525.8 161481548.6 157739917 105133519.6 102578952.4 89521768.5 83737087.53 50075992.23 47780458.75 43472230.34 47709648.05 240966558.9 301742803.3 339259601.2 328930189.5 309535460.6 357206363.7 322130673.4 332591357 322226477.9 266123635 312451094.7 258561361.2 299082776.6 327444418.5 317218313.8 289688000.9 295553685.1 316992650.8 133604166.1 129042937.5 322622874.7 328353228.6 331880952.9 319995548.5 303969171.4 325396379 410882459.6 362509413 351267259.1 324623474.4 342960665.1 276431049.6 366914670.3 302254084.6 315390959.5 322504163.1 344831016 342173968.3 139877948.7 134014836.6 88214666.36 84646321 129334856.7 95406569.24 74280241.71 72583304.18 77405009 82773209.59 231116382.5 243333712.1 251251399.8 297413148.6 314343498.7 311779196.4 286927719.5 298971617.9 294147582.6 316490280.9 315300318.6 315445759.8 338659686.4 346652462 291801787.8 331455339.7 312909209.5 156772181.4 156958266.8 349460358.4 321127915.2 290657912.1 267088080.6 317040811.2 360895523.1 398730279.7 322784474.5 296349599.8 376160006.7 314647388.3 324728542.1 320783043.8 340083713.8 389898007.9 380965545.5 171391174.1 169886164.3 123035564.6 103849016.4 114331524.4 135155815.6 365.2445_253.5 C12452;C12453 Acetyltropine;3-Acetyltropine;Acetylpseudotropine 2M-H;2M-H Multiple NA;NA 365.2445 253.5 4;4 365.2651_286.9 7745760.255 4745234.97 3995336.08 4133743.873 1438776.179 1856953.306 0 1432872.041 1993192.974 2163294.168 2425318.308 2413299.921 2305180.874 0 1621040.756 1736819.228 1653751.594 1768157.745 0 2406250.802 2018418.809 0 0 2344783.08 3558962.882 3435732.97 2019470.706 0 0 1650196.044 0 2128799.513 2068400.694 2664149.922 2845137.275 2220942.415 0 2365794.055 0 1940399.877 0 2665878.47 2364975.876 0 3434569.64 3686373.53 6011207.772 4244250.554 2462360.25 1822285.867 4079573.794 4176163.515 0 495370.4459 1875304.498 0 0 1941682.616 2261480.542 1908883.259 0 1912408.07 2904379.418 2226469.607 1957505.32 0 2716424.691 4740082.734 0 0 0 0 2056516.746 2625302.929 1997118.986 0 0 1956737.576 0 0 0 1788584.202 2056770.017 0 0 0 0 0 0 1908329.84 2217678.568 2952211.347 3912176.036 3032879.247 5829214.247 6011943.325 2474355.457 2458256.533 4156523.176 4058151.026 0 0 0 0 1361776.773 0 0 0 0 0 0 0 0 1548790.357 1210814.32 0 1595142.826 2684115.553 2034583.482 0 2394549.001 2591027.345 0 2564016.921 1786442.724 0 0 3230585.5 0 0 0 0 0 2293641.706 0 2571133.295 3361636.763 2529756.851 0 0 3105449.379 2729036.886 5296589.173 5049418.561 3051656.662 2072554.092 3983617.815 3676162.231 474114.1352 684708.3763 0 0 0 0 0 0 0 0 2072806.773 1877561.329 1940722.669 0 2090243.23 4857977.453 2125982.785 0 0 2860549.984 2757192.509 0 1325666.226 0 0 0 2170556.669 0 0 0 3809412.1 2050261.91 0 0 0 0 0 2370350.381 3170676.705 4348895.799 5670263.878 2947549.125 5505663.873 365.2651_286.9 C13297 Geranylgeranylacetone;Teprenone M+Cl Unique InChIKey=HNZUNIKWNYHEJJ-XFXZXTDPSA-N 365.2651 286.9 4 365.3719_247.1 926601.0942 395202.5992 1959661.611 2288163.643 352782.0525 266304.5929 1298088.894 1520164.722 1628637.433 1871340.708 1541590.191 1624852.754 1627490.207 1575327.908 1691934.101 1711817.894 1602889.066 1462314.823 1671183.32 1739946.098 1582922.807 1900100.178 1379910.126 1461156.65 872460.7058 829040.1677 1627005.263 1695636.314 1539294.28 1173174.068 1803913.441 1583238.805 1848058.294 1986275.323 1772662.841 1097264.115 1662347.052 1821163.796 1972038.261 1946952.177 1630837.742 1851927.263 2104095.883 1624312.346 810440.4359 796088.4328 162028.8906 840084.7733 564058.3014 3036366.487 2842545.678 755725.7748 612374.2608 345370.4955 1074979.886 1200262.743 1181735.924 1298473.578 1299806.495 1193521.701 1173321.831 1161698.272 1284835.09 1857971.365 1844707.896 1647110.295 1731202.675 1930806.193 1691016.9 1707691.008 1783056.489 1663717.249 751367.1218 784372.5881 1678937.213 1969090.417 1673821.254 1820774.405 1627042.7 1605867.78 1820420.317 1870177.803 1571450.323 1772987.369 1532458.504 1845809.697 1526170.392 1636701.333 1557594.963 1595309.973 1612841.101 1746821.788 775754.415 767763.8902 0 1079530.7 373669.6165 1303265.902 0 0 1875628.759 0 1198074.327 1294177.047 1676788.119 1806490.089 1381424.99 2025457.326 1525797.455 1967668.935 1647260.567 1368356.411 1624463.24 1330977.513 1536709.223 1784275.99 1467639.861 1473352.269 1490630.725 1633194.224 529206.4167 505620.119 1551997.381 1672752.164 1872398.339 1703224.3 1456692.349 1683708.393 2050378.771 2005338.14 1856813.336 1580980.935 1771365.206 1498436.303 1989397.011 1416673.232 1594720.357 1677145.117 1795907.858 1813139.237 520661.1241 415004.013 0 0 634907.9891 2730483.356 0 0 365568.7543 451177.3358 1033845.668 1106653.699 1099956.859 1309625.746 1391760.653 1425127.193 1285033.681 1332808.195 1300918.422 1414422.233 1450187.572 1455514.212 1509727.176 1530131.561 1312971.976 1483576.593 1421185.934 798582.1032 755975.1089 1658957.493 1512350.496 1369712.203 1256967.505 1420672.657 1544096.913 1847129.747 1520737.532 1346323.042 2589893.501 1378764.047 1461401.429 1503245.806 1561944.254 1684288.233 1822667.024 860572.4755 864985.5524 1999868.629 0 1212374.991 1767249.699 365.3719_247.1 - - - - - 365.3719 247.1 4 365.6636_167.5 0 79374.12108 19797.71282 39252.41481 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 63374.60018 55492.96149 94485.09852 218447.0559 247217.6589 260652.7241 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147257.3933 153435.7189 172161.1723 127400.9364 131699.7892 134358.7928 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 149424.4305 221326.3159 114897.8076 80310.37147 61207.80586 58524.38393 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 62099.21172 66576.7738 828535.493 100607.3785 365.6636_167.5 - - - - - 365.6636 167.5 4 365.8589_149.9 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 47826.9559 0 0 0 0 0 0 0 36826.20612 0 0 0 167311.643 0 0 0 0 0 0 0 0 66587.61723 0 0 0 0 0 0 0 0 0 0 0 83037.88176 0 0 0 0 0 0 0 0 0 0 52238.40271 0 0 0 0 0 0 0 0 47480.56216 0 0 83245.41048 0 96021.95107 0 251982.1933 0 0 0 0 0 111818.6561 0 0 0 78234.68778 0 0 0 0 0 50626.65985 0 0 109832.3633 0 0 0 0 0 0 0 0 0 0 0 0 51803.86501 0 0 0 94284.88438 78570.02524 0 98775.68685 165354.8461 0 32477.57147 46352.37296 173314.2436 117080.1943 0 0 0 170082.8714 187473.6002 236890.4051 0 45319.63166 76695.69739 19686.35479 64165.15905 0 0 96874.95407 0 0 169526.1209 0 104983.9326 107974.711 100625.857 134136.2267 103797.8181 92039.06179 0 0 84067.02364 0 365.8589_149.9 - - - - - 365.8589 149.9 4 365.8795_26.5 4125867.655 630723.1986 3565200.981 2429299.814 6634323.525 4806341.673 5313893.811 4683598.366 4547814.621 4274857.273 4005909.172 3552752.841 4532423.031 4251367.192 4214950.367 3558220.709 3377729.663 3848709.412 4556753.903 7535501.571 3795808.989 5482833.335 4763773.454 5075090.639 4619668.936 4274569.974 5862805.061 3585953.894 4538890.658 4544636.974 4465304.04 4650173.67 4081427.228 5070758.009 4414595.801 5254522.696 4170571.552 4823525.137 7245849.235 5639264.809 5273628.407 5047596.075 6067020.045 4590282.082 5231627.977 7106881.716 4139482.69 3965699.594 1306355.006 1818129.578 2693290.832 2944514.848 4115149.964 4492266.487 5755960.903 6390901.845 7570356.067 6098169.887 4558497.028 3990482.048 4924994.929 4997619.833 4845826.46 4959128.893 5074817.417 6346851.219 4673543.558 3965349.359 4160504.756 6504477.957 5135703.407 4198849.337 5687148.176 5560181.7 5881412.057 4379596.102 6856843.179 5375107.798 4327139.872 3841755.128 4528736.24 4865975.809 4712950.456 4347019.521 4281101.878 3581850.693 4378053.213 5167138.665 6464317.377 5104313.62 5382646.326 4211031.025 5176384.062 4273300.471 2209055.084 1911951.085 1621195.127 1169831.353 2398568.963 2075905.915 6377076.424 7174114.46 4523164.863 5967391.313 4102570.931 7367685.493 7230501.102 5090209.478 5544656.258 3902021.788 3609628.587 5233039.519 5069355.215 3627090.611 5128870.284 5862950.61 4973072.282 4787984.399 6407216.758 4949965.884 5117551.231 5264591.106 5897696.337 5170868.461 3417582.052 3831756.76 5595617.678 4275303.013 3520205.416 3035730.59 4825922.352 4916759.967 3892812.596 4758050.777 4591978.125 5512493.468 4513177.313 5000750.579 5371400.06 4741857.094 5059140.537 5054677.418 1866779.199 2037286.898 1029034.614 292110.0709 1531959.353 1674382.285 5250984.042 5488392.621 5704623.107 6030929.338 4976375.616 6078304.81 5334104.098 5388435.169 5326248.2 4210827.949 3823540.523 4828060.425 6002129.602 4757631.906 5197479.366 5246786.674 4799877.461 4892880.211 4314995.31 5753478.474 5373789.846 5158185.091 2860803.036 5048551.881 4988803.335 4803318.308 4362559.352 5174212.218 4954242.129 4688866.927 4393260.019 4410983.829 5459987.046 5305496.964 5322023.958 5376518.516 5322930.528 5744178.512 5445163.455 1302534.327 1476025.66 105422.4048 6726206.6 365.8795_26.5 - - - - - 365.8795 26.5 4 365.887_206.3 388603.7281 571391.473 0 0 0 0 0 997808.9116 0 0 0 0 333042.8204 0 437571.8374 387928.0088 690246.6466 1321971.65 790984.3794 815907.765 492707.5862 0 507372.7362 0 791668.035 755449.7818 556145.0834 529475.3337 1048379.02 0 487679.3728 499502.5713 1149370.714 1023760.993 411155.6715 0 529575.1044 744236.1668 622701.1689 249788.0023 859733.5293 1125273.082 1405060.94 768386.7078 1435686.746 1215557.951 0 0 0 0 0 0 0 0 0 233257.1009 661328.3741 548001.7251 544809.0645 549792.5865 819874.7979 928500.8031 704134.0325 517110.9399 2595809.967 1369424.56 886757.826 759077.0053 775386.5609 973828.0211 512819.9236 892125.7935 1444336.876 1292715.507 656163.5416 617998.51 605267.5294 398041.1113 531010.1564 742089.6336 911849.1917 526257.05 727793.3806 471270.848 370177.6248 1059900.589 935471.6062 1048337.424 766599.2946 816793.358 921542.591 931941.9262 1637189.186 1189247.62 258492.214 0 0 0 0 0 0 0 0 126919.3601 191858.945 771644.6785 770720.1546 555562.4821 398625.0503 512904.046 1175256.426 1216757.279 648824.2916 692164.0413 793293.643 879056.3331 1128493.461 900406.4615 1003688.819 793616.0286 1488463.375 1385858.271 1013390.433 997523.7023 1026108.83 1009779.024 1346762.723 1199591.261 498595.8503 851683.1971 1119958.16 1083202.751 627290.6388 423582.7305 1074620.554 1108201.034 1374849.655 1340438.85 865119.0433 971967.3351 1807742.461 1897022.565 0 0 0 81011.52674 0 12007.80878 0 0 115488.6356 276919.4113 221767.7921 618499.9422 533886.8115 918566.3437 133862.623 187736.6172 826392.9345 1006285.375 959367.7338 1092861.693 864021.9927 458237.4379 745656.571 853169.8915 574218.0028 1218569.333 1275017.558 964068.8587 624406.1132 1128440.21 1459049.688 1372776.626 1003264.887 650590.7923 1139896.452 781061.8911 164975.7616 998315.0741 984863.7227 277754.4455 1039044.856 982361.1005 1673987.034 2012563.362 2076956.651 265857.7696 16988.24901 67839.38282 0 365.887_206.3 - - - - - 365.887 206.3 4 366.052_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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7488.047613 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5253.987217 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 73227.87328 0 0 0 64211.64163 0 0 0 0 0 0 0 0 69040.62176 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 366.052_19.6 C08716 Malvidin;Malvidin chloride M+Cl Unique InChIKey=KQIKOUUKQBTQBE-UHFFFAOYSA-N 366.052 19.6 4 366.0554_22.4 0 0 0 0 605720.7804 482184.0492 0 0 1099431.803 48411.47462 64732.48329 3301820.069 4028679.373 15853.17992 887820.5167 71852.581 797964.78 0 0 0 114009.0266 0 1676420.279 2708925.658 428580.3401 616368.3908 2331674.287 211619.7915 59633.16356 3480430.488 2666339.3 1842416.491 526617.4776 0 0 4190787.316 4054364.382 77821.79909 0 2548571.669 35592.11319 162869.8157 373490.4524 0 405659.1307 1381192.565 0 0 0 0 0 0 557359.4579 178752.4617 207377.0477 98567.87827 475886.7099 149735.5318 197229.0442 2299536.139 151112.3023 2334419.079 3779970.996 295638.284 620292.1726 134853.4954 88522.74773 248843.4817 1457623.543 3425502.725 76011.66998 3102188.062 124567.7022 475963.3014 4623435.321 376258.7635 193123.5124 94021.56971 200135.0173 2210006.261 190459.7038 179151.5637 273983.9036 2065549.737 549620.3334 3192452.692 1154612.021 1427115.706 160940.7989 1305587.836 638286.6789 276622.9327 399612.4248 418623.2709 0 0 0 0 0 0 694491.5347 254933.3375 416550.7844 314266.5405 2128516.931 0 350430.8149 741252.0142 481241.1928 7033149.584 2287617.907 224871.6951 2880178.826 340129.9785 354999.6896 500039.7158 327953.3176 369261.4432 814995.8226 309675.1922 262187.6738 260062.3036 788001.6946 1038479.872 3607507.538 394180.4019 308686.933 336439.6214 1520296.803 1546617.595 397398.2276 354162.6171 3743321.963 285931.8708 1664922.379 308805.7225 291601.9569 315893.9869 218939.8049 297517.7944 426604.4101 417037.9092 0 0 0 0 0 0 1360804.312 865334.4577 417762.1439 149937.5746 297986.0239 1234159.368 2126444.054 426164.9117 1459309.306 930371.7915 402723.8704 3822472.722 596839.1672 626076.7613 758785.7745 441900.3821 384365.0861 6713831.778 704197.0181 233858.2453 579979.0254 633362.0282 560672.6268 548735.3353 250175.6325 653295.5731 660408.1955 2437441.331 610677.7545 357561.6139 732693.2888 585722.6265 514298.5494 668301.3034 388114.726 344991.6603 1008341.467 666360.8454 582269.7366 0 0 0 0 366.0554_22.4 C01081 Thiamin monophosphate;Thiamine monophosphate;Thiamin phosphate;Thiamine phosphate;TMP M+Na-2H Unique InChIKey=HZSAJDVWZRBGIF-UHFFFAOYSA-N 366.0554 22.4 2 366.122_169.8 83044.67866 0 34845.23933 50321.34424 62210.27252 61278.02779 0 60291.02772 115910.5174 103677.6132 102498.2675 46727.84968 165642.0532 101714.845 97486.75008 83282.65379 97639.08224 137943.223 97130.13839 136584.1674 118091.605 124825.8096 189104.3646 119447.8526 91440.49717 0 157478.2429 155065.498 126837.3663 0 166992.3339 134129.3031 95642.61837 131458.2254 187785.3225 0 165092.0428 157129.3531 179582.5517 0 132660.0349 145951.5422 118421.541 112117.6572 94065.24344 51105.46876 0 58471.11472 68774.59517 72873.81264 320940.7389 322633.8851 149741.5458 137129.9624 76638.29334 94373.67065 98835.52893 80317.88327 83865.5742 88460.39262 92495.03816 98885.40225 92265.40866 87038.47242 76000.97597 92541.0914 98004.87286 98854.94769 100028.6685 110952.4114 93387.24003 93688.39 137566.5131 139217.8506 99472.20962 113291.364 95914.01347 84228.37608 88083.26543 64429.51664 96296.44634 110513.1017 100350.1923 97993.20038 103084.0992 99457.56596 87458.04499 111789.4343 130300.2887 135559.9078 121632.9422 109493.3515 137419.4399 124491.214 286119.3986 289304.4998 0 0 145951.1124 0 124180.89 152064.9696 34862.10604 119409.8582 102576.9644 100511.5923 102168.7811 142556.6989 98383.08073 110830.6715 60829.32469 38912.81429 47245.44576 67024.99634 100055.3874 112344.0179 88018.42548 63486.07352 75154.87007 68837.36592 185772.109 166575.4869 149856.8667 144501.1278 151337.5317 84020.18523 102043.8361 115265.7746 101278.6035 93688.08309 119942.5419 111532.0977 190752.5682 176768.9542 147056.9424 129863.4423 143289.9172 228983.0726 203409.8087 359450.1159 141112.0501 110248.41 104423.5716 82980.16256 0 0 91470.23409 0 101093.5566 109630.2444 221057.4794 107616.5101 85866.51598 129588.28 93037.49557 94633.06886 96030.45941 0 0 102061.5512 83107.9111 0 88384.69509 0 104965.9844 125118.1582 83502.479 116407.5549 112576.0219 146175.4115 79417.93721 83512.36567 129453.2372 119068.866 75633.81528 110940.6773 194698.5007 75046.68206 245227.0106 115211.7175 83540.90219 102707.3303 87627.91565 107371.1409 88028.32568 109262.8649 95967.76895 0 0 0 0 366.122_169.8 - - - - - 366.122 169.8 4 366.2239_259.3 0 0 0 0 0 0 276244.1842 0 599721.2322 0 205889.5596 0 264297.5583 0 0 0 245059.6933 411258.5831 0 0 235467.9255 0 0 1421958.327 473977.2983 357512.592 152069.961 0 0 0 0 263074.0758 425462.1185 180545.5764 0 0 417089.1597 0 0 0 129045.9794 0 0 1123303.194 111395.3508 0 0 0 0 0 0 464280.1421 0 0 0 0 0 0 0 0 0 0 1086771.688 517873.9048 0 0 612030.0326 869028.8222 0 0 0 0 425826.439 364691.4672 0 0 49299.30226 0 0 0 0 0 0 0 0 0 0 773671.742 0 0 0 0 271079.2936 276127.0994 772810.4811 0 0 0 0 0 0 0 0 0 0 0 346448.4384 0 0 0 0 0 0 0 0 275192.5631 0 0 0 0 340482.9669 378144.1577 0 0 397123.8822 0 0 426204.9802 0 286498.2284 0 0 0 0 338174.0757 391072.8431 0 360745.1813 0 0 328515.3813 339825.0383 0 0 0 0 0 0 0 0 0 0 678324.7171 0 0 0 0 0 891639.0973 0 0 0 0 415329.0037 0 0 0 244004.8657 139713.3529 0 0 0 0 0 0 0 0 1588704.101 0 0 0 0 0 0 0 0 0 0 0 0 0 366.2239_259.3 C08955 beta-Hederin M-2H Unique NA 366.2239 259.3 4 366.2431_252.4 0 0 0 0 0 0 0 114608.2892 0 0 0 295956.6586 0 116921.7287 138744.4821 0 0 0 123340.5005 203213.366 0 147305.6485 0 0 0 0 0 0 0 0 196405.4735 0 0 0 0 0 0 0 24119.29694 47656.32291 0 0 36107.60643 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30715.6129 25772.00286 634576.6273 0 0 226118.7655 0 0 0 102393.581 82017.09055 0 0 0 0 109533.2066 0 265895.2817 0 33471.44761 0 113146.538 0 270318.2135 0 190606.9006 0 0 433066.4502 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 66475.62921 0 0 0 0 79087.81223 75093.02767 134292.6276 74435.55998 0 226348.3716 72768.25755 75216.61765 0 0 0 0 0 0 0 0 0 0 445045.6824 0 0 498793.3758 152910.9349 62967.26227 0 0 101440.7452 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26919.35864 31676.94426 58319.42371 72762.40305 0 0 0 153888.9347 0 0 66504.06681 0 23982.35575 85898.12686 0 337007.5518 0 0 0 0 65621.70257 76770.61075 0 0 374709.6169 484922.2517 0 0 0 0 0 0 366.2431_252.4 C08703;C10598 Ovatine;Himbacine M-H2O-H;M+Na-2H Multiple NA;NA 366.2431 252.4 4;4 366.2478_247.2 47640181.99 22046868.53 3119230.79 3089147.747 4553635.739 14166006.44 48649983.05 53478397.71 59374739.99 67359169.89 64411635.01 61372408.41 60832401.1 55544487.18 63689893.37 66121681.34 57083395.69 55894427.59 63770770.93 64574169.63 57697391.92 68869232.44 56099905.01 61006181.13 32807573.67 33960815.94 62494005.25 59139369.17 58164469.22 50295371.54 63865903.25 63436661.15 66981388.43 67996529.59 64501865.24 42182758.43 63156299.91 68434499.41 67672098.47 71221257.43 63245788.77 72212710.16 70944450.51 61042978.35 33896491.49 32140563.87 23166241.93 17667883.04 14976349.8 11756484.36 11401613.4 11475749.97 8302250.894 10203712.38 42352251.67 47410593.66 50677660.64 51530830.58 52554759.99 52218339.14 49089402.58 44969143.21 52042543.58 72629450.9 72027011.87 65166747.45 69935254.28 77130482.09 66124285.44 66885739.57 65661377.99 62008862.95 29938509.41 29864451.9 63940682.4 74442688.9 63853340.21 67779057.3 62828654.41 60320675.93 71044783.51 69856269.44 59524804.85 68318766.73 58388255.35 69517989.55 59259850.42 63227807.39 58189509.57 62774658.45 62294296.66 65083426.31 31687990.09 30825531.54 22002447.48 21042319.66 18943779.49 16391388.26 9539176.986 9442144.599 8030179.781 8949152.292 44751749.23 55368519.97 64532467.92 62446204.01 59372613.41 67451301.91 61314138.72 67506400.57 61740580.36 51918302.58 60145802.2 58127105.47 56855802.65 62879772.12 61606948.46 55823169.54 57068632.19 61620389.56 25886496.86 25327975.51 61619210.95 64216670.73 64718879.06 61407023.67 58183486.26 63038992.52 79517736.24 71048126.45 68035636.18 62196904.7 65981397.65 61488368.41 70516356.19 58439305.2 61122105.95 62576339.59 66933564.96 65971371.48 26894897.51 26199738.98 17201491.57 16963214.51 25259701.02 18095669.97 14393240.26 14081895.87 14530199.76 15608688.72 43630423.23 47015636.73 48553544.45 57309277.82 60840468.47 60601338.31 54604398.07 57547347.77 55965745.51 61197254.06 60060997.6 60038668.19 66413237.22 67234592.81 56174670.75 63268528.82 59560585.71 30082755.99 29689985.83 67805982.59 62525612.91 55206210.21 51919217.66 61573078.5 70014533.96 76946333.44 63283865.1 57089142.14 108362970.2 59927157.31 62602192.26 62167488.57 65517666.78 75573445.47 73216971.28 32809285.54 32629945.35 24965171.97 20732065.37 22804560.43 24365407.9 366.2478_247.2 - - - - - 366.2478 247.2 4 366.7155_30.5 0 0 0 0 438940.6147 189822.6017 901669.4369 1820358.21 1439105.56 1532893.424 1265001.668 889168.2091 0 1799563.221 1134576.749 1476283.797 940354.1418 1175136.761 1553931.166 1125153.956 1774968.904 1282919.63 1022351.438 906940.4372 1299213.637 996448.3763 1642059.951 2125240.712 1290939.935 933785.4503 1898085.406 1158253.268 1020310.337 956353.4045 1302484.883 713432.5831 1241603.11 930677.5415 1049972.2 1505345.528 1009302.887 1633920.93 419540.951 1574555.859 132766.3565 253209.0826 0 0 0 0 0 0 954844.2884 1063903.811 444901.1869 1400654.537 993523.3469 1158755.291 997210.6773 972400.8357 896914.2904 1036773.131 575807.4707 0 1139912.943 1228480.218 911074.1551 1251067.815 1055329.965 1437708.179 1786107.193 824466.91 933271.3259 673738.2637 1077585.318 1545998.959 915503.1112 740471.5457 979399.0234 1038230.187 1125542.727 1715821.243 1165202.722 1173597.941 1091983.967 917099.3046 1181129.114 1080076.885 1407727.756 1492046.676 3811264.808 965776.4885 1394648.211 957514.3516 0 0 0 0 0 0 616626.7752 816144.5346 729210.3043 1133989.495 1181859.468 802690.7941 794958.1187 1554931.533 1653067.209 0 0 516365.8698 702931.5246 0 1340762.46 1362041.447 958923.6566 755242.7485 0 1061593.349 808303.3079 540173.8884 1424606.193 1315384.832 0 1607940.253 1393870.766 1075899.13 0 1465472.558 1154923.339 0 1083282.57 1834149.755 1616519.122 2068947.87 0 1619962.363 0 2206233.164 834319.5765 1153501.843 0 0 0 0 0 0 0 0 936873.0621 533907.7713 0 0 460915.5261 992112.9631 842633.8817 805789.6402 0 940917.1518 1680757.383 0 1944656.23 0 0 1373560.178 784782.9173 0 0 1443929.16 709959.3538 0 569633.0838 0 2641060.298 2000034.622 1452849.835 807601.5422 0 1534199.682 0 1217992.968 1238569.439 0 0 1844948.696 791669.6914 0 0 0 0 366.7155_30.5 - - - - - 366.7155 30.5 4 366.7499_39 4237831.656 3466072.076 0 391845.715 5151727.555 5212288.539 3397481.932 3640785.62 4492878.919 4990451.414 4810102.041 3790561.871 3506910.04 4143781.298 3537410.777 4155173.254 3248866.668 2951909.967 4565781.876 3369924.752 3711774.891 6084712.916 2050378.452 3908228.437 5182746.577 5243929.657 3399130.808 3073954.131 4290373.654 3492401.936 3052966.44 4485740.142 4063300.104 4715059.163 4282106.346 3306199.966 2661356.09 3807882.416 2671100.973 3905664.834 3517369.754 4633156.55 5302028.789 4849591.1 4859869.981 5019155.414 0 549840.4604 3806592.371 1295044.423 1688300.259 1763073.659 2696418.442 2775611.807 5224615.648 3109985.679 3797628.583 3862040.133 4026464.398 3259022.987 3771859.721 4102948.702 6803670.358 4854904.035 4890320.07 3290841.34 3798871.265 4199602.475 3719944.023 4507903.563 3995411.632 4587776.508 2493282.066 2694751.12 4846912.614 6458007.832 4406588 3115553.447 3821683.07 4062349.428 4032947.786 4323695.131 4139070.158 4616525.183 4479240.125 3701905.858 3326248.119 4298159.609 3732838.29 4318504.564 3584119.559 4215891.938 4785750.471 4730077.803 1311076.247 0 1284411.05 1646195.646 0 1831461.751 2744006.653 2752449.575 4964779.333 4922314.123 3983453.053 4441228.911 3482029.055 4542084.96 4771165.107 3636266.444 4949254.867 2474867.934 6114766.444 3565038.347 3050891.412 3298091.219 3678812.165 4648380.254 3556860.66 4573807.959 2218263.944 2450116.69 3373090.818 3929888.383 3200312.738 5745469.095 3896224.739 5392362.96 6393537.985 4153073.75 4405146.083 3341395.353 3941415.845 2782152.114 5478870.154 3690335.095 3726792.599 3217648.193 5108182.497 4001041.545 4304376.819 4081477.948 1842465.363 1653924.768 1734627.104 1927950.92 1589406.897 1982769.651 2486294.74 2801111.161 5243173.786 2955020.694 3515955.406 3326934.294 4485075.805 4693624.703 3976106.907 3118246.119 3275351.183 4050931.182 5931225.497 6138258.873 5046281.633 4869263.186 4643468.67 4807968.67 3244829.564 2645481.528 2683563.397 3837497.651 3489345.957 3271232.784 1979559.242 4274131.912 4087066.058 4705932.374 4341646.803 2884002.374 4385295.846 3166131.968 3894964.308 2946889.696 4521128.023 5466938.652 4562107.856 4142080.273 4361988.349 1917250.107 0 2027798.038 5869734.67 366.7499_39 - - - - - 366.7499 39 4 366.8073_89.6 385199.2589 0 0 0 0 0 228234.707 123545.9127 178348.965 0 270566.7023 146641.3225 157731.8937 263683.1997 0 199010.0715 229995.4856 255752.693 0 270656.6654 0 288380.0285 0 0 0 0 248193.8994 210856.4337 243199.622 0 207041.2661 177807.9246 0 139832.3896 285633.1886 391013.4244 265717.022 208499.3498 181792.0411 189256.3294 161617.7195 220961.4483 86873.51796 186947.9492 0 153736.7999 0 0 0 0 0 0 241265.5913 239995.385 233301.0052 312627.8236 282467.1134 287322.6063 651038.193 303551.8645 293759.3983 239733.8225 191472.4057 0 157814.1568 140785.8412 219051.5811 136375.2033 170758.0614 176794.9424 250290.7972 182627.2819 208058.3122 182102.9339 248498.5361 202415.2272 154657.5207 187872.5962 148702.8844 0 220484.9009 261891.8818 172095.3781 181231.2627 197239.3163 182664.5825 220513.9464 203472.1782 204642.8653 209614.8461 223227.7148 0 173506.9901 197104.0254 0 0 0 0 0 0 217728.408 252188.8454 251990.2638 283722.0936 130924.652 296256.0977 234588.8343 279988.6677 323383.4453 80480.34174 126530.2036 270767.3347 113908.7045 142960.4842 184679.343 402084.9799 0 235428.9696 219969.8378 0 192802.8655 225628.6121 251949.7229 226539.2931 249101.5541 184049.6995 146283.9204 0 188415.2884 166449.0013 146034.949 278280.9117 192466.17 278859.9362 175171.4753 186406.5678 227119.2339 265710.9476 168597.6681 210053.1256 140946.0376 94103.45258 0 0 0 0 0 0 224847.0671 193600.7964 193369.524 329020.1257 273337.0408 257680.2733 139626.3037 201957.3282 253935.0723 201835.2562 257880.4049 186298.8999 301953.3665 175000.1846 306556.393 0 391874.7309 128026.5607 220053.0436 224638.2161 211197.0133 163527.9113 79408.49446 0 114535.1174 0 0 130874.4913 229358.332 0 0 77644.67914 0 168966.9647 152115.013 333270.2231 0 211904.5324 175650.4047 0 0 0 0 366.8073_89.6 C19204 Chlorendic acid;145677-Hexachloro-5-norbornene-23-dicarboxylic acid M-H2O-H Unique NA 366.8073 89.6 4 366.8256_84.3 355903.5971 0 0 0 0 535372.8089 820454.7209 704534.6029 692165.6337 772422.1114 757986.0378 678103.409 630424.1371 801134.7012 668825.5206 564053.102 594052.915 588585.0213 658510.7369 505408.1256 604914.8167 818242.9046 0 633820.7336 405559.0892 396096.0328 536365.8485 576511.7088 700113.0101 645655.2769 580298.4726 777222.6526 0 826256.5742 681880.3138 0 649948.7028 652722.4823 567751.7013 576974.5154 402137.2219 399333.1854 664352.7062 467240.4119 0 252584.5316 0 0 0 0 0 0 592026.6465 704505.6092 797141.4496 551063.7178 633376.2419 729638.5409 634972.5999 600379.2101 805611.0995 662057.1723 755046.6859 608740.4243 715196.0778 629553.0299 739211.0559 647375.1046 574004.5995 615072.9462 630710.2134 730480.6776 532432.4998 558358.4805 657988.9239 749731.1256 570092.8686 475902.3144 684151.4914 454647.7178 609523.6155 637906.3981 546134.8242 580413.3684 718925.3391 567153.2362 545008.2199 764362.4961 668492.4968 636050.72 559437.6064 484832.2626 541164.0852 453778.2208 0 0 0 0 0 0 538100.2201 598282.2368 770694.9678 751001.0414 667330.6004 617846.8053 630760.8022 801488.6352 780451.9832 448813.1433 527206.8026 547053.733 792029.7456 634494.0985 687119.1111 610990.8375 500360.6371 673125.2772 673106.2676 407153.8773 621849.0177 510525.6631 662372.8088 663299.6419 372241.1582 635420.4679 736150.8491 601130.1966 622908.4541 405342.867 666932.7902 592882.5883 656687.0894 497697.9048 594000.9081 612980.8161 688185.9659 574160.0052 706392.5084 683861.0543 484653.8545 280795.7984 0 0 0 0 0 0 729217.5525 722434.1298 540300.4117 821096.9653 733357.1719 737145.9114 693395.3901 584175.6479 724182.0453 598691.3945 517946.6959 643338.185 688334.3297 724770.9132 660241.0587 454060.0575 588799.2526 743167.696 750867.2203 715526.7549 707038.1324 523408.9797 361891.3595 411352.0689 470473.7971 459993.1687 584418.5941 529544.4189 423664.5189 515057.2766 637542.5653 429796.1442 373479.5477 380127.5766 526605.8002 426917.4039 530822.0792 526518.843 419773.7572 0 0 0 327511.6184 366.8256_84.3 - - - - - 366.8256 84.3 4 366.8618_154.9 0 0 0 0 0 0 222463.8575 136127.2338 77058.50235 143624.4013 0 156624.6159 148839.9518 0 0 0 153412.593 0 0 187897.7279 0 74440.05781 343185.1185 278095.02 179040.1716 172556.0108 0 134178.3144 0 0 265260.2364 189700.7193 0 0 0 0 268448.6263 194063.8757 0 214573.648 0 327048.3689 0 371207.4311 0 208050.9402 0 0 0 200469.1947 0 0 0 61649.33361 112112.8372 322004.0751 0 169717.2894 0 308525.7502 48849.17758 221708.4355 0 327642.8819 277601.7901 132248.3472 53036.09404 156321.1668 92803.25012 408289.025 57148.75843 264020.7124 126643.2913 205935.9468 203364.7253 257252.2241 0 206606.9155 118087.2034 0 402381.2607 352601.3261 0 89055.54588 47693.54544 237575.2768 235881.7297 180072.3774 199405.3652 301556.2564 78706.15802 172457.7156 169818.6922 115829.7906 0 0 150839.5643 0 0 0 245179.9572 180413.8668 0 216854.1892 142456.3827 0 273232.1248 272038.8479 204678.9715 395351.3603 117760.3913 47506.54732 94436.97315 0 155170.6745 39143.11137 0 292619.8283 104556.2938 174768.8269 372478.9764 113347.569 164736.8687 171504.2459 143215.0482 108361.4727 246178.8696 0 196589.8131 321822.2689 212408.5213 132552.4208 205754.4106 86202.54926 188831.1424 235784.4247 86091.31445 313165.7623 148276.1477 222836.489 257885.7837 120829.9304 0 0 0 0 0 0 229234.1029 321167.4551 241601.8247 0 129813.3205 300022.7856 133508.1256 96280.89945 340126.5439 0 211240.7935 84452.43038 185241.9179 277663.9048 265324.1316 97960.4551 175390.6571 147001.0891 282724.4648 307934.7241 117410.663 178048.8796 264794.9714 0 148782.9677 162333.5364 188970.8824 172339.2909 187164.0053 0 165092.5292 312281.5079 231636.2852 272424.4737 111034.3449 175414.4134 86922.46563 74457.38954 264360.8364 0 0 0 0 366.8618_154.9 C06550 Arsonoacetate 2M-H Unique NA 366.8618 154.9 4 366.8625_35.4 0 0 0 0 0 0 572191.3793 565869.8255 1005622.366 1484000.441 459185.8315 1564229.799 1338134.967 0 837076.7453 0 1205760.916 0 0 0 0 2105495.71 1266698.441 1830107.103 1604805.822 1370803.925 0 1468844.187 0 986086.9199 1233268.791 827679.034 0 1003695.373 0 814302.0862 1060461.457 699403.994 0 801360.4254 877459.8572 1005166.233 0 898133.1614 0 599248.9512 0 0 0 0 0 0 456863.5961 533581.1766 1273609.206 0 0 0 0 1609498.085 776651.5996 953219.0932 0 1052428.292 591516.3913 655324.7405 308635.1733 816814.3155 1419341.874 2338722.112 1349397.444 2897497.163 678273.1596 538614.4398 810407.8321 0 813907.9863 710950.102 727093.393 1017889.847 953239.9699 1071119.861 0 1163290.643 270630.7063 1501898.126 911669.5707 1733929.933 0 1211892.499 706985.525 0 1021050.342 1245733.233 0 0 0 0 0 0 725339.7436 846669.1395 0 0 1391766.124 0 1385323.404 0 1381497.533 2011237.629 1574275.587 680896.4321 1438875.108 0 817761.3535 894709.9407 0 1042745.052 1223985.693 0 427443.8989 502684.8713 0 926057.8807 1258300.528 1837976.672 894218.3474 0 2143658.649 1382311.819 1257647.827 756299.3074 1569653.242 367908.466 764751.0226 968505.2375 657824.7859 566029.6354 897352.2349 1411570.448 968270.3351 994780.7489 0 0 0 0 0 0 884794.708 1004548.821 1224645.777 961011.0107 124599.534 1056713.357 1284827.063 1086959.525 897238.918 0 822637.8213 1940060.791 1549982.894 1989888.154 1031524.833 0 454919.0177 993965.6933 1141693.807 443452.7558 372034.7484 1658232.517 1475289.678 0 541440.9108 848818.1031 1000249.857 1183308.392 1054199.355 0 468851.1169 1163871.187 1004682.706 1288154.142 1381141.574 965045.2366 1413217.164 1650977.478 1068758.439 0 0 0 0 366.8625_35.4 C06550 Arsonoacetate 2M-H Unique NA 366.8625 35.4 4 366.8731_34.5 80356558 23503591.93 40131781.75 39661456.78 89423597.82 93819756.34 99955542.97 81749126.97 80970955.7 94452735.02 84225465.71 77941485.27 61444683.48 86473373.74 80295988.16 65869521.76 61204361.1 74091509.83 83106322.06 91651824.63 74886221.46 93750980.35 79272125.82 101363508 88656627.19 80539982.22 82907910.04 69454141.32 89036583.67 89480209.34 84794698.63 93290738.38 72991967.6 89879420.14 94140569.13 78330557.71 79570785.7 86026005.62 94723523.6 94542374.19 104124565 80125568.4 73679648.13 97142266.39 98097239.81 94205225 42922954 42531918.48 24830239.42 19700725.6 37166386.62 38178614.42 83616279.58 85432603.48 96207383.78 82224429.74 90450402.91 90509899.13 92148754.15 83032140.84 93220537.77 97091683.36 103888657.8 98450031 90121547.74 88462565.41 80900573.75 80341425.43 74363911.96 90744853.99 86414634.91 90712805.67 87606740.24 81448962.95 88824112.81 79444587.2 80375141.48 82827933.66 84247857.81 83307062.39 87223736.24 87458808.98 83112147.97 84542284.64 86773894.23 65594329.16 85529890.78 90479316.48 92397696.49 86895721.34 88668573.36 79753733.33 87001496.85 86588276.96 36535899.22 34767490.69 19055513.17 23011059.49 41381998.81 41149972.46 91980025.46 88079985.8 89640692.43 89266010.12 74783916.04 95405085.46 91499849.44 101668188.5 102825599.5 78437061.99 68887027.64 79793116.61 89291749.15 76392263.92 80879622.94 81751147.15 93940225.2 88311692.08 85742156.86 94992476.53 95010354.74 92173152.99 92169245.89 87252584.09 52541525.41 69112371.52 95512495.59 84150304.68 76118786.87 54762811.12 86047553.83 76950832.74 74813286.08 89693526.05 87706335.97 93882936.27 89416958.22 87576260.94 91304820.81 94075064.63 88964649.47 89158069.1 41452796.9 40990387.18 21802779.92 23154680.67 41164735.32 42046840.65 92184861.07 87462893.61 91801628.4 92109561.51 85209182.56 94382705.02 90995205.94 91115900.93 93020394.63 82004573.76 76263100.56 85616492.27 98707086.4 93018006.22 91981440.28 91812374.84 86787901.92 84982410.11 81580160.91 86316774.77 88562730.9 85649992.74 65850700.74 87120649.81 77231728.95 79652686.15 87391031.02 85634899.86 85208173.82 77219634.44 48222941.8 77650723.76 80029893.89 87077361.84 89401081.83 88740769.16 94116036.24 90662526.74 86365987.04 41492380.47 41284596.4 23368994.55 81448890.53 366.8731_34.5 - - - - - 366.8731 34.5 4 366.8845_190.7 1029289.171 69786.71285 0 111179.7235 0 0 771597.472 1131142.407 669382.439 951265.5365 1364902.511 833541.4259 657725.8351 854190.7491 1520548.23 1519318.683 1186900.88 1206539.903 1341266.858 844681.2346 2189873.569 1152627.758 2032375.498 1529883.873 2999241.185 3398942.757 1246886.072 1196345.344 1532656.578 0 1051282.082 1096369.757 2183719.007 1253516.47 2269604.997 0 1121084.375 1967738.748 3111673.665 2045491.738 2719811.961 2697995.733 2632773.522 2005389.711 4644356.666 1860497.51 0 227441.7894 0 0 0 0 0 0 201426.0623 408940.7629 1238050.629 1135087.182 1596919.754 477774.0827 1373244.803 732784.2097 1249777.569 3370171.969 2709491.942 2404568.398 1189433.91 2680865.212 2503022.052 3285352.062 1181413.597 2449675.903 2173348.147 4453656.359 1139285.601 1631858.929 1650624.561 1665914.317 2287584.003 2872271.957 1504599.87 1975831.6 1346098.458 1772826.691 1531787.179 1565041.582 1373938.148 2419750.513 1697197.634 1397415.126 1216099.14 1872891.904 3308858.237 3866062.98 264074.8423 0 0 0 0 0 0 0 0 413567.5159 1316512.312 2302145.869 1591041.761 848253.5233 964982.0888 724883.0986 2186491.603 1700546.891 1068358.645 1581660.547 1689807.199 1382867.754 1312660.107 1932454.989 1618084.482 2655585.856 219508.8367 4082764.821 3590456.921 1941060.768 1493814.707 2886418.37 2880848.24 1306208.802 2462439.377 2119359.259 2163505.043 1408685.825 941465.1706 1296822.449 3102885.706 1667671.524 2551623.503 2623511.991 681058.9436 3272346.007 5190306.786 3952365.921 0 0 0 82929.18462 0 0 0 363209.0132 608684.7597 759084.1525 1395066.868 1237927.499 1243546.39 1915317.477 631651.5082 300184.7928 1414764.195 1681353.96 1578715.572 1641059.019 2309588.471 1435870.091 1789275.021 517156.7632 1389332.555 760045.9986 2502552.334 1916847.24 4129690.996 549219.3701 3226515.33 1315648.087 1916133.764 2429573.647 912458.4285 751387.0322 2799664.256 3853531.075 3012470.578 2849119.82 3314515.916 3085449.906 3679519 2277789.624 3617813.364 975679.3998 198649.749 288404.5287 106844.0996 366.8845_190.7 - - - - - 366.8845 190.7 4 366.8901_202.5 0 0 0 0 0 0 322440.4845 276278.318 343026.7717 552114.8857 0 355985.9309 229389.0002 459090.7142 0 503471.9228 319144.4221 0 544593.4402 492374.1501 239049.901 551326.6581 0 0 291029.2779 0 0 374043.5214 372337.2276 0 471000.047 339330.6252 0 403875.2533 0 0 435656.2118 429077.6749 502631.1283 496864.7005 666147.1142 564625.3742 466961.1868 475440.7756 453343.7759 441832.0568 0 0 0 0 0 0 62886.91497 0 27630.676 463981.6311 376003.9545 414873.0661 0 543088.421 698262.1146 509707.5588 567878.7109 560189.2431 440287.7229 410340.5531 413481.2483 392104.8141 436711.5968 433208.9639 452904.8107 469085.3422 365898.6423 338972.4975 418669.3465 504226.1384 424757.5735 442978.3537 485699.3534 416554.3038 450873.3422 372588.4728 477246.0118 401669.9839 436684.6059 299056.921 372731.882 398622.9437 405116.0336 415785.227 303818.3685 458110.144 360599.0036 361084.5139 0 0 0 0 0 0 50331.70466 0 130102.4709 193375.0996 366394.6348 364102.5323 356988.2142 368828.7436 433898.8526 461393.2818 444238.9149 462712.9408 583287.5313 497856.912 465691.874 414168.3706 393127.4299 334116.7917 411263.8407 432635.7962 384353.8376 365812.6087 382673.7625 492564.6754 371647.2696 491341.8207 340611.8821 489324.5305 542778.5203 479962.512 421864.3146 407751.2837 398524.0711 422193.9293 487956.8694 384956.2646 354888.5204 341545.9238 621172.025 301713.7431 440286.3382 423798.0011 0 0 0 0 0 0 98318.49109 107599.8682 0 266095.3259 333724.4782 344613.2926 397777.4005 365672.339 328986.0981 292529.8107 403404.9792 462283.8657 366897.6101 532544.8398 432496.3966 421300.0604 385077.3381 345094.1823 437463.182 293066.9417 300183.6273 511597.9322 468026.1631 524687.9005 463356.9239 503217.1053 543053.8959 560904.2591 509602.4809 467371.2175 490134.0167 455633.4504 495868.9185 432733.4016 487353.5938 518579.0881 516117.1944 305689.0917 480116.5138 0 0 0 0 366.8901_202.5 - - - - - 366.8901 202.5 4 366.8987_75.9 3840288.351 10485027.48 7505813.339 7338079.499 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6598576.055 7159732.103 10706837.05 7368228.146 7349735.443 7043760.596 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 7820845.868 7842688.619 8098083.416 8038395.42 6573594.131 7595337.523 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 0 0 0 6515234.631 6694340.523 8542910.811 9621929.752 7143252.957 7435474.519 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 7398215.01 7186363.647 10045382.86 3346876.537 366.8987_75.9 C14301 Dicofol;Kelthane M-H Unique NA 366.8987 75.9 3 366.9105_148.4 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 386505.8455 0 0 0 0 0 0 0 104701.7792 0 0 124071.4631 287036.2553 0 0 0 425317.4679 0 274705.4088 692222.8653 350263.8947 0 0 207775.582 388324.0164 219045.838 316869.125 409033.3455 238501.5485 169400.5358 0 183706.1964 344383.3779 278855.3605 0 206684.8973 0 0 0 289777.71 297074.9314 0 0 109464.4051 0 339426.66 0 0 324009.3401 376952.8386 0 349882.3983 186983.722 0 0 0 0 0 0 230171.9572 250735.3172 0 0 0 0 446947.2606 0 228565.4807 268615.0648 190131.2457 294496.1405 0 276852.7595 0 520180.9734 0 340077.093 196258.1442 0 184214.0958 370599.4359 0 279129.1187 266103.4037 420544.12 406759.6186 0 0 320670.0127 300641.6716 302367.5735 436315.5558 351105.4039 0 331124.4426 0 124510.7726 0 145182.7335 392301.8628 234912.5977 0 0 0 0 0 0 196695.8819 371058.2971 0 365951.1751 135219.5833 547289.9555 415348.2934 360460.729 258241.424 0 322238.8153 410572.1486 255138.3876 357961.9995 244931.2666 0 233506.0895 249307.5219 434969.3826 360541.8996 269289.2405 226136.2954 238396.3701 0 309409.3868 362561.8881 0 249346.782 270725.629 351302.034 234617.7955 290587.2482 324365.3196 194297.2076 131396.9446 61628.98571 290368.0876 129938.5242 209575.338 0 0 0 0 366.9105_148.4 - - - - - 366.9105 148.4 4 366.9174_28.2 1662404.62 15639611.46 4077416.024 4210057.506 0 0 0 2041560.187 0 1433628.349 2061354.237 1407755.813 1621270.286 0 1436800.265 2345041.174 2911633.24 1443843.729 1558112.266 0 2123981.281 2870518.588 2476396.161 2605188.217 3122221.748 0 0 1196338.376 1905788.453 0 2452823.08 0 0 1109297.396 0 0 0 1827625.215 0 1208544.05 0 6168407.647 1333676.745 1088272.593 0 1035097.077 4182236.768 4062865.066 14667269.96 14201004.06 2638576.371 2974913.891 0 0 0 1452287.284 1892651.4 2934334.453 0 251519.1758 0 0 0 0 0 0 1434443.956 1420202.021 2586354.507 4536549.237 4534004.378 0 2336425.231 0 0 1542226.178 0 0 0 0 4199107.86 0 0 0 2060135.03 0 0 0 0 2480153.979 5146109.488 1403603.558 0 0 2393819.665 2294530.344 13310735.64 14823276.03 3519151.542 3555683.312 0 0 1422857.222 2052917.728 3878358.49 0 2463431.26 0 0 0 1620633.632 1312818.77 0 1146775.332 0 2812909.508 0 3530642.879 2661704.136 0 4950671.016 0 0 1730084.417 4269413.149 1487568.375 0 0 1329477.578 2203228.543 0 2331193.077 1262456.942 0 0 1820045.804 2210058.989 1511890.587 0 0 1068818.296 0 3251671.743 3094179.279 14405385.21 14752152.59 3539936.979 3591871.754 3678604.396 0 0 0 3849309.437 0 1359781.877 3538009.123 0 747636.4276 2231591.996 903816.1989 0 4146950.426 2539590.373 0 4083159.737 2041410.696 1015583.172 1914608.781 0 2224367.999 2480114.829 897912.5937 1645738.376 3322581.607 672629.1182 0 2024036.594 1305966.991 0 740476.8586 4544500.94 3468026.052 2092158.921 2604414.212 0 1369975.893 0 3860425.963 3836223.253 14897183.62 1213723.257 366.9174_28.2 - - - - - 366.9174 28.2 4 366.9257_29.6 0 0 351061.3225 0 0 1626255.12 0 638730.1617 678520.0381 1007608.835 1957785.348 1537831.408 0 849612.1209 0 2820989.029 0 0 0 0 0 2621256.701 0 0 1478081.081 1630814.39 0 0 948330.8093 0 1085022.016 2152705.964 1327817.61 981213.9713 0 0 3487612.633 989105.8077 1956871.795 1738748.25 0 808664.0473 2565364.71 1212857.01 1983219.317 1650169.843 0 0 0 0 0 0 0 0 1681751.443 0 0 2718495.634 0 2937186.203 0 2606622.047 0 862078.4548 0 0 259328.7536 962500.8435 0 1891181.447 2319874.251 2647632.822 0 0 2454101.452 1328858.245 0 0 278857.9925 1570135.143 0 520776.1805 1114202.842 1381845.072 1961923.164 2074696.131 2256171.791 490064.915 1569134.261 2807088.764 1930874.309 0 1029170.455 2098562.149 0 0 0 0 0 0 0 0 1629753.738 0 1192342.872 1559475.668 2353785.727 3580639.605 1417819.999 1162090.41 2551355.669 1998303.63 1445735.056 2372266.699 904377.1586 1679027.855 0 969952.4151 682475.7678 2744309.833 0 0 1328716.597 1558534.167 3286622.098 2197596.428 1826104.269 891600.1395 1326237.361 1368970.769 992509.997 660200.0309 1539748.947 2287694.158 886341.6585 1258913.062 0 2189806.035 1592019.217 818850.2503 1317896.448 1224876.431 0 0 0 0 0 0 0 0 1269823.749 0 0 0 2687295.38 1427267.568 194261.5923 1161090.044 2453703.824 1195350.432 2192913.541 2016941.045 1823312.784 2450334.583 1257501.54 1226317.275 1147579.26 2206030.817 0 2196063.212 2546138.371 1198824.894 1635015.933 2123863.972 1568768.159 1320820.287 1136568.564 917800.9151 897058.8262 771559.9816 2208857.844 1605734.247 2080836.901 1597112.244 2076870.151 1855908.415 2267225.267 0 0 0 0 366.9257_29.6 - - - - - 366.9257 29.6 4 366.9562_26.3 5741022.485 1066394.219 0 3967375.055 0 0 0 2012882.791 2355127.997 1850280.117 0 3989845.217 7462776.977 1180979.443 1900538.342 1293590.01 1871975.47 1543042.143 1243381.195 2011570.832 0 1940026.257 0 0 0 0 0 1780170.157 3570561.13 0 1983325.945 0 2295275.036 2580248.29 0 0 0 0 0 0 0 1560945.804 0 4990827.526 0 0 0 1403442.735 0 0 0 0 0 0 0 0 2805388.882 3248543.26 2575265.28 0 0 4584036.768 0 0 0 0 1081787.515 0 1146265.375 0 3604254.385 0 0 0 0 3870426.463 0 1361910.774 2033826.586 0 1895280.475 0 2066212.276 0 2179121.912 2813835.642 3771814.607 0 0 0 1103466.792 0 0 0 0 0 0 0 0 5082242.808 0 0 866036.8973 0 1507714.235 0 2603619.262 0 0 0 3250816.736 3417168.495 1699548.713 3381148.679 2555577.701 1717632.675 4134977.431 3394989.801 4439554.377 545092.0834 0 0 0 1519647.905 2666644.361 3969671.127 0 0 1776770.593 3617981.168 722750.1198 1977700.569 1689808.247 2560206.219 0 2898013.389 0 2929526.926 0 0 0 0 0 0 0 0 0 0 0 1220600.088 1850591.646 0 2432683.123 0 2409849.983 2334355.991 2449933.634 1421534.813 2338559.901 2152191.054 1411350.702 3242945.407 3199358.035 0 6580015.394 4421291.781 3161425.608 0 0 1816269.783 2163027.308 0 3674664.558 1672072.78 2017020.299 1245427.605 0 4299886.711 3234482.046 3569935.221 3126009.729 5673123.927 1237688.215 0 3759324.87 0 0 0 0 0 4002630.306 366.9562_26.3 C18899 Tolylfluanid M+Na-2H Unique NA 366.9562 26.3 4 366.9839_40.7 0 26433966.62 19016346.99 17373937.71 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1340688.458 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1925314.1 0 15476200.36 11622790.18 16488329.25 14855301.4 13318301.72 12508617.45 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 16903939.74 7446315.542 15281322.8 11294605.99 8416673.069 14991449.91 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 16284900.07 11903574.98 12922815.04 17067973.69 11408018.92 10533572.76 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 14658424.83 6182344.562 8980761.186 0 366.9839_40.7 C18969 Chlorphoxim M+Cl Unique NA 366.9839 40.7 4 366.9932_37.4 0 3736025.532 2539261.475 3061539.467 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 16386.22143 0 0 0 0 0 0 0 2633896.536 2576095.231 4299124.367 3980107.1 2229244.374 2179908.112 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 0 0 0 0 0 0 0 0 781184.1655 1176880.677 3640367.018 3638425.563 2814314.039 1797958.136 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 1097765.941 1783799.936 3791751.764 3886250.594 2709610.412 2389463.199 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 773870.3947 0 0 0 1519092.49 2391013.139 3950600.292 0 366.9932_37.4 C03671;C08476 2-Pyrone-46-dicarboxylate;Chelidonic acid;4-Oxo-4H-pyran-26-dicarboxylic acid 2M-H;2M-H Multiple NA;NA 366.9932 37.4 4;4 367.0288_39.7 1546330.247 3205694.605 2293563.781 2348085.73 576648.377 0 0 0 0 0 0 0 431124.3402 1186676.981 0 0 0 0 0 0 0 1360342.952 0 0 0 0 243614.7654 0 0 1241144.665 0 0 0 0 0 0 0 1302978.496 0 0 0 1754263.347 0 0 1087233.009 845882.6691 2304271.122 2293641.085 3639298.551 2092551.647 2485887.881 2604078.208 0 0 4547600.844 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 508394.8058 0 0 2375716.247 2524841.395 1751520.927 1958453.714 1957656.497 2048654.618 0 0 1579336.599 0 2267986.234 0 0 2798029.165 324867.5853 0 0 0 1307812.319 0 0 0 0 0 0 298276.4868 0 0 0 0 0 0 0 0 898801.807 0 2830720.373 2262932.05 0 0 0 1044692.558 0 2594576.342 0 2785657.035 0 0 1801527.562 1772807.498 1757344.826 2582857.204 2375291.606 2235324.437 0 0 0 0 1908622.435 0 0 1440877.233 0 0 0 1350657.587 244900.4592 1483796.52 150745.4604 4388658.301 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2678522.903 0 1836270.886 1629206.058 0 0 2717452.197 373100.6577 0 2130167.232 2156474.952 2813057.935 2223927.263 367.0288_39.7 - - - - - 367.0288 39.7 4 367.0417_28.5 0 0 0 0 1080129.975 1202537.557 0 1079744.723 0 0 2620889.601 1034049.664 1107554.526 879161.7689 2489221.23 0 1751507.324 0 0 0 700983.3394 2949308.24 0 4245014.773 1217507.03 936284.339 1085083.141 0 1192401.364 2701579.136 0 789878.4299 680532.2766 0 0 0 0 679860.3345 1176984.392 1946156 0 1026564.582 787333.6034 1530226.962 1517498.68 1174402.677 0 0 0 0 0 1656246.972 0 0 3796244.485 0 0 0 997653.6557 1068552.742 0 0 1532990.723 0 2915081.805 0 0 0 0 1039853.731 0 2620133.047 473617.0907 0 1059073.075 0 0 0 2094058.768 0 1008687.639 0 2332631.691 0 1363378.607 554277.9511 0 0 1769470.388 1634894.567 1265923.56 1757056.589 1245265.981 911139.363 211330.9269 0 0 0 0 0 0 345157.1526 1597142.872 0 1119583.989 669221.2111 902479.6716 2511528.875 2730944.087 0 403933.6754 0 1087107.092 0 0 1004820.962 0 1226196.908 4487720.894 979419.0669 0 0 1148166.756 691949.3213 0 0 0 528971.5656 0 1066518.552 1662831.211 501512.1104 1184435.114 971786.4786 1606792.12 1895854.7 3614243.82 1043982.217 944634.1966 1877140.502 1683280.771 1362206.644 0 3209475.824 0 0 0 0 414336.906 0 943517.6823 0 3896114.56 2909831.006 2070118.35 1367353.024 660564.6437 726822.5928 0 853902.1296 2718481.359 3042373.596 861764.7351 2121563.932 622682.6064 1300512.536 0 161613.16 0 1574221.692 1520854.332 598935.6426 1214850.306 770098.6191 1006750.834 1778959.055 1232214.7 917677.1155 1691260.942 2711782.83 1641795.524 2743281.63 0 1598806.43 2609442.508 1129396.269 1268280.725 0 0 0 0 367.0417_28.5 C15300 Spirobenzofuran-2(3H)1-2cyclohexene-7-chloro-46-dimethoxy-6-methyl-2-(methylthio)-34-dione M-H Unique NA 367.0417 28.5 3 367.046_40.1 0 0 0 0 0 0 0 0 1170342.4 318697.9153 0 0 0 0 0 87571.31648 0 0 77405.02268 0 0 0 190181.2743 0 0 0 0 0 0 0 971864.0057 0 225884.1627 0 0 0 0 0 0 0 174078.547 0 0 104523.6974 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 781516.7051 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72062.76458 1017619.1 134612.4157 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1345447.807 0 0 0 0 0 0 0 0 0 0 0 367.046_40.1 C01158;C04581;C09967;C10021;C11620;C17788;C18889;C19588;C19589 1-O-Galloyl-beta-D-glucose;1-Galloyl-beta-glucose;beta-Glucogallin;1-Galloyl-beta-D-glucose;Tomentin;3456-Tetrahydroxy-37-dimethoxyflavone;Taxifolin 3-O-acetate;Axillarin;Quercetagetin 36-dimethyl ether;Syringetin;35-O-Dimethylmyricetin;3574-Tetrahydroxy-35-dimethoxyflavone;Eupatolitin;Pyrazosulfuron;Aflatoxin B1 diol;Aflatoxin B1-23-dihydrodiol;Aflatoxin B1 dialdehyde M+Cl;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M-H2O-H;M+Na-2H;M+Na-2H Multiple NA;NA;NA;NA;NA;NA;NA;InChIKey=JRZBEIPOZPNWID-SPYPQSCCNA-N;NA 367.046 40.1 4;4;4;4;4;4;4;4;4 367.0527_37.9 6431275.176 4273148.188 3542738.738 4327046.603 7954085.415 7971653.114 14602460.11 5375145.288 58011077.93 35695396.38 5157767.907 5509657.474 4744907.105 4109279.012 5601512.253 38678236.52 4200243.988 11167480.95 3889115.982 6867148.449 12124788.5 45884725.28 27317095.09 5080006.308 8467346.879 7814561.872 39575406.07 12525971.45 4814349.474 4831110.349 60222716.55 3284579.567 30678922.14 0 33423023.8 40337340.27 51446594.02 41095058.62 48521087.71 4717916.751 80723022.62 4759451.187 3140043.98 5199418.584 6803053.815 9119305.176 3468898.787 3471503.733 4557707.94 1294378.722 4867895.456 4980256.338 3328071.847 3579744.338 950745.4435 2325166.031 3563201.245 42786573.12 1451392.052 2416779.406 23317822.49 35095368.15 56418315.24 38995421.91 2460345.202 42226490.51 1211851.093 38912178.04 31636624.7 1164565.049 27820355.86 1580324.467 2608311.759 2495269.745 20205731.95 40378239.22 32622554.52 0 2874326.653 44665031.94 532838.8787 0 1812405.094 44454469.65 243484.4875 0 62124942.36 47695968.35 39064248.6 47873298.04 1042774.344 1837290.481 3049012.914 3427034.782 4687495.055 4083554.527 1033542.892 0 0 0 532261.4061 823924.5363 33031725.54 0 45944027.52 49066256.39 57951488.32 30567380.74 0 23989685.52 0 0 33505094.19 0 29038509 31049118.36 0 1254279.002 56652810.23 246567.2432 900079.1316 605047.5056 52189522.16 10881185.58 0 22454385.25 24997689.14 26016258.38 48679754.94 0 32116534.68 27381703.94 34189664.32 34558301.01 440476.7403 44015830.18 0 34044731.46 19948021.45 39257105.4 337741.8027 778752.8382 0 0 0 1464898.428 1425417.361 1154193.307 3710674.993 3335803.955 591782.9622 1153141.87 27759084.12 2107059.767 4776599.006 54501778 1474442.546 31378716.76 5638214.214 41464780.52 2687803.015 30402884.44 2280132.49 27475887.4 32022260.3 3314372.118 20222610.63 2942278.667 3549029.444 38508330.06 5083025.671 51964511.5 40828711.94 1820024.977 3745885.892 2683368.218 3030441.535 66228488.97 68415973.5 20327749.82 41300718.28 34417836.32 32522360.47 39297304.56 41937748.26 3324762.17 4597704.011 1217303.265 1209451.958 980411.9659 2456783.903 367.0527_37.9 C01655;C03851;C07026;C19545 2-AminoAMP;Adenosine 5-phosphoramidate;3-Amino-3-deoxy-AMP;Vat Yellow 4;CI Vat Yellow 4;Dibenzobdefchrysene-714-dione M+Na-2H;M+Na-2H;M+Na-2H;M+Cl Multiple NA;NA;NA;NA 367.0527 37.9 4;4;4;4 367.1238_20 0 0 0 0 180841.7511 119207.2168 0 0 0 36845.25402 0 51146.70698 0 0 0 719305.4611 0 0 0 0 0 0 0 0 102603.4003 85880.79884 0 0 0 19622.34348 0 0 0 0 0 63505.59163 82258.2204 0 0 0 0 0 68286.50429 0 133850.7196 93838.3032 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209377.0811 0 0 197362.7659 0 0 0 0 0 0 0 0 0 0 0 186286.6405 0 0 0 137304.5885 104805.4545 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102304.3096 0 0 74953.4662 0 0 0 0 65973.47597 0 0 83639.92468 98219.98395 153188.6482 0 0 96521.59059 96855.67135 0 0 0 0 0 0 0 0 0 0 0 367.1238_20 C00202 Isoflurophate;Diisopropyl fluorophosphate;DFP 2M-H Unique InChIKey=MUCZHBLJLSDCSD-UHFFFAOYSA-N 367.1238 20 4 367.1453_25.2 0 0 0 0 2614712.107 2003269.475 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3458654.937 3265678.793 0 2020261.019 1758035.916 0 0 0 1419502.552 0 0 0 0 0 4492706.18 0 0 0 0 0 0 0 0 2985786.877 1755826.039 0 0 948120.5411 0 3778991.649 3824089.032 4448894.764 2101484.804 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3160326.515 1363399.626 0 0 0 0 0 0 0 0 0 0 0 0 0 0 890965.0453 43654.69647 1581440.14 0 2233807.504 2863392.156 3090756.296 2889859.811 0 0 808849.825 1560400.253 3970352.795 1652343.696 0 0 0 675408.9518 0 0 0 0 0 0 0 0 0 0 0 1562400.016 0 0 2360522.095 2960715.184 222161.3008 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2622224.903 2969297.064 2812997.549 0 1557097.252 0 0 0 0 6039999.537 1648039.618 0 0 3922122.74 0 3618814.455 0 0 0 0 0 0 0 457763.955 0 0 2009687.083 2927610.339 1504380.854 2863486.115 0 554071.0535 0 0 0 1122938.304 1469624.38 0 1442902.74 0 2575671.853 2130229.662 3316822.738 0 0 3475371.446 2837497.757 2031996.23 0 0 0 0 367.1453_25.2 C11093;C17970;C19245;C20319 Cyhexatin;Spenolimycin;Glu-P-2;2-Aminodipyrido12-a:32-dimidazole;Hydronitroxide radical M-H2O-H;M+Na-2H;2M-H;2M-H Multiple NA;NA;InChIKey=BUXVIXBGMQXWGT-UHFFFAOYSA-N;NA 367.1453 25.2 4;4;4;4 367.1566_41.8 347124081.6 503030568.4 431869112.4 425553413.2 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 419734855.7 419428984.3 532496806.7 406490613 488691756 495076645.6 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 418783115.4 433890831.6 352111046.6 397282464.9 424294914.4 425184176.6 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 369268480.5 369024284.9 366953855.3 455694132.9 413065864.9 430910367.5 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 397476767.5 405533288.3 445541255.1 365844797.6 367.1566_41.8 C04555;C15145 Dehydroepiandrosterone sulfate;3beta-Hydroxyandrost-5-en-17-one 3-sulfate;DHEA sulfate;44-Bis4-(acetyloxy)phenyl3-hexanone;44-Bis(4-hydroxyphenyl)-3-hexanone diacetate M-H;M-H Multiple InChIKey=CZWCKYRVOZZJNM-USOAJAOKSA-N;NA 367.1566 41.8 2;2 367.1704_185.8 0 975767.718 0 600182.4713 396670.2958 0 749606.1247 499339.4609 179169.164 0 0 0 702022.7255 692117.6222 596991.2917 542149.8633 0 627073.3627 511062.7271 354123.9546 870737.9846 549205.2132 714165.6332 517912.3371 674579.7369 428056.69 674288.3003 774118.7642 732220.0788 482682.1765 451930.8556 878577.5268 673486.0846 358326.6607 703651.9818 538830.8188 629214.2484 545762.3847 664191.0598 680570.3401 614244.8818 1219072.38 0 495573.3996 428528.7017 547251.5339 0 0 504069.6093 0 1316418.665 1403238.03 619426.0459 634486.711 440352.4064 507897.4423 427303.7624 526121.8921 504860.3002 539682.0127 523775.466 0 0 492107.2699 404160.2149 490811.6356 514509.5585 462298.5532 447482.5024 539674.2545 421104.3188 555349.878 656106.0969 633116.232 520266.2092 714962.3052 411984.2215 522205.3251 503531.6932 391230.7975 519486.6152 559583.1658 440331.4134 559192.5131 469035.0302 578442.8826 410655.9567 577291.233 513243.8164 575422.1698 509479.2206 601035.9338 628729.3757 643956.3876 1502571.743 1506422.365 0 0 689276.3441 550269.2671 524769.3177 528836.9337 245204.6342 622848.8802 752072.7833 816233.5065 564756.0163 770694.2775 564534.44 668320.4755 466206.803 350270.664 557273.9046 532225.6883 599293.6541 0 588816.4768 527989.9974 518411.2388 454917.7681 804613.6214 777269.3901 712092.6462 749117.0867 452246.2343 426807.6096 537335.5708 643110.998 515873.4584 614022.1688 602293.7669 609240.3605 992953.98 949933.8565 0 833798.0969 868509.8664 1100166.625 1055043.041 1054335.157 621441.6941 738960.9175 871927.6429 842491.055 0 333636.8872 431843.7163 394602.0546 481112.8338 474975.1736 0 635447.7068 0 794890.3976 722808.9528 0 709579.3033 429422.0185 608425.4439 458185.8567 0 638487.5609 477822.8573 755321.869 916690.2774 910338.1189 725963.4568 762760.8186 741806.2218 0 651549.375 653519.7483 913716.4035 808519.9421 650531.3236 815298.5884 683021.1593 673013.2483 1425071.435 707888.4048 666094.6137 710862.7805 718766.8526 676745.7686 434557.4326 492119.7297 550433.1469 0 0 692985.1672 399993.3613 367.1704_185.8 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+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;NA 367.1704 185.8 4;4;4 367.1947_219.2 0 1376994.434 1659340.323 1574178.035 2410781.407 1969614.875 2880398.783 2453221.362 2473775.31 2387407.352 2884452.831 2204258.095 2524293.761 2366059.49 2553084.189 2637607.222 2551688.604 1886789.095 3196237.05 2186017.705 2976253.793 2329077.815 2454477.256 2171932.806 2359645.652 2347515.104 2287467.362 2901965.827 2599537.283 2332219.545 2426175.083 2496238.044 2465594.707 2325932.76 1805024.639 2432662.092 2397424.234 2555092.089 1799510.814 2661884.947 2331160.883 2442283.181 2210854.862 2523996.085 2298398.225 2281457.299 1468502.709 1320924.741 1165820.06 1515643.354 2592479.781 1455926.13 2227421.17 2283524.765 2543781.141 2385127.414 2225453.591 2748327.717 1723991.38 2511651.224 2571986.372 2399007.647 2290626.345 2545836.347 2315191.763 1627344.336 2783265.17 2280276.304 2338740.75 2497144.34 1901985.757 2636385.5 1579237.786 2471926.088 2625766.645 2092672.348 2473345.216 2617063.353 2614973.934 2452759.992 2503308.561 2562872.527 2407049.727 2394373.572 2551122.908 2409996.558 2482734.159 2407685.455 2318383.669 2599977.25 2741960.663 2429345.587 2245876.479 2415802.593 2638493.422 1265326.816 1587154.884 1202698.288 1450292.174 1546218.776 2242035.145 2178307.518 1997387.264 2053316.518 2492456.911 2497484.687 2467244.022 2528062.292 2639576.745 2347644.78 2746441.99 2526585.02 2417011.088 2251826.34 2510969.062 2096772.931 2559377.11 2528166.897 2604007.299 2358249.685 2564972.028 2576917.578 2533477.177 2481923.166 1837269.43 2293572.078 2296491.042 2731683.859 2578357.135 2397625.454 2547729.007 2475895.598 2537179.963 2036764.812 1497141.117 2561890.465 2892925.302 2564535.464 2556057.162 2724935.089 2568770.168 2327260.422 2192744.719 2399243.977 1650246.535 1619685.337 1496039.009 1752226.631 2254319.091 2507025.233 1694920.599 2399354.675 2256624.265 2413872.525 2288955.013 2663667.06 3074610.431 2371186.775 1958448.276 2707954.859 2764895.581 1739055.505 2666777.791 1638503.217 2419287.523 1971642.971 2558218.582 2548059.682 2525975.459 2659267.922 2533499.529 2704192.068 2716148.816 2540624.749 2327716.015 2519269.032 2087279.96 2546751.03 2601031.239 2636038.515 2654650.021 2647723.924 2670864.496 1831075.417 2610174.279 2443792.647 2609423.715 1891760.196 1814865.172 1890101.341 1668915.858 367.1947_219.2 C07052;C10625;C16444;C18577;C19411 Ipratropium;Withasomnine;Benzidine;Diquat;24-Diphenyldiamine;24-Diaminobiphenyl M+Cl;2M-H;2M-H;2M-H;2M-H Multiple InChIKey=LHLMOSXCXGLMMN-VVQPYUEFSA-M;NA;InChIKey=HFACYLZERDEVSX-UHFFFAOYSA-N;NA;NA 367.1947 219.2 4;4;4;4;4 367.2106_65.9 0 12477222.5 8168994.309 8679178.964 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 3419352.088 0 0 0 0 0 2409664.76 0 0 0 0 0 0 0 0 0 0 8235436.53 7732697.701 13344851.76 12344162.4 7820939.982 7653628.592 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 5476441.465 5089275.058 11606664.88 11710056.99 6175398.726 6406329.948 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 4795113.5 5201630.486 10565692.42 10275289.12 5823735.779 6295685.01 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 6228062.313 6488008.342 11920594.15 0 367.2106_65.9 C05956;C05962;C05964;C12202;C17653;C17655 Prostaglandin G2;PGG2;6-Keto-prostaglandin E1;6-Keto-PGE1;11-Dehydro-thromboxane B2;Platenolide A;Platenolide I;Cinncassiol D2;Cinncassiol D3 M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=SGUKUZOVHSFKPH-YNNPMVKQSA-N;InChIKey=ROUDCKODIMKLNO-CTBSXBMHSA-N;InChIKey=KJYIVXDPWBUJBQ-SOGWKEBJSA-N;NA;NA;NA 367.2106 65.9 2;2;2;2;2;2 367.2138_176.1 622585.3701 0 0 420581.5855 141037.1553 0 1067414.919 0 107454.51 0 0 0 350662.9693 0 0 243357.3616 0 0 0 0 0 0 136663.7686 227676.1493 144691.7086 131230.8406 0 0 0 420474.026 0 2076390.725 298550.2051 0 0 0 434084.3165 0 0 0 0 0 0 0 162171.6714 185869.092 0 0 0 0 0 0 0 15395.85512 538137.0376 346720.3439 278969.443 0 0 1521159.374 0 0 0 401826.7059 0 0 486088.7529 0 438687.5924 0 0 0 0 0 0 0 0 12858.2139 0 0 0 0 209837.6698 0 0 0 0 92365.20462 0 0 0 1070583.599 0 0 1040728.14 0 0 0 1429697.232 0 220697.1855 185522.9744 0 0 0 0 0 0 0 122233.7685 0 0 0 0 0 1402170.992 0 0 0 0 92805.31938 0 0 0 0 0 0 564240.6775 242424.1096 0 0 0 0 0 0 443886.927 0 0 0 0 114456.3749 0 0 0 0 0 0 0 162041.5723 159734.7253 0 319630.0243 0 143011.0629 136113.5686 0 0 359684.6576 128365.5196 360456.9404 0 0 132552.1969 534324.4994 0 199029.3963 116325.9959 143334.4418 148436.0307 0 0 0 89879.22342 2525302.186 0 286375.6253 0 247825.8419 0 0 0 0 185114.3908 0 322169.8027 0 96026.61195 0 329459.5262 0 1303694.576 367.2138_176.1 C07506 Propantheline M-H Unique InChIKey=VVWYOYDLCMFIEM-UHFFFAOYSA-N 367.2138 176.1 3 367.2235_287.8 685171.5569 2367285.008 1054794.021 3145501.671 0 0 0 317681.0609 372028.9285 303295.9643 370641.7239 358116.8964 643490.2105 657285.6682 0 598054.0817 518747.2964 331954.5044 0 467575.6454 236945.7522 346982.3493 377572.0054 368440.7541 498977.3237 517087.4696 380027.5524 513136.6535 0 419056.4979 334127.279 298863.984 329892.1525 0 524074.1416 355302.5012 0 434446.7795 276326.0613 761609.2995 472776.9963 0 447325.7389 0 577600.9645 559584.9393 4333250.051 1887756.567 704493.7895 976783.2744 1015407.476 1209375.154 0 0 0 0 268211.5696 0 0 0 362095.0357 157897.0689 742169.9237 0 201615.1431 0 0 0 0 486415.5107 0 193375.7678 122949.1236 719979.3418 0 0 1409123.769 553282.7203 0 519591.378 0 0 341423.1428 0 368747.7913 733331.6288 1566717.189 1036744.809 1084675.301 449680.6791 761949.3136 1792272.703 900740.2313 573699.5788 3016970.415 2200512.796 1585915.523 1657579.891 1463771.211 1353153.458 0 0 0 0 0 772990.552 0 765267.1132 0 0 1096789.481 0 625501.9482 0 214714.025 0 0 689512.8201 1121778.709 273369.4608 583672.6815 832454.8883 635235.5021 0 1069255.412 1451944.572 0 1638521.939 1074581.623 0 867782.7354 0 0 322632.3887 0 1341169.051 1555626.982 163618.0683 0 366895.2915 372752.2656 956283.0307 2570300.934 2366338.647 2242177.631 1504639.407 1245891.629 1305921.073 0 0 0 0 322410.1752 0 1237186.835 0 0 385808.6792 0 298923.7625 0 503154.6363 1265604.855 671236.2735 282533.3876 0 0 700219.726 538996.1857 0 340730.1971 0 0 0 693327.1866 0 0 0 404200.1695 504240.4395 0 545810.9422 1700502.737 1680521.721 1460918.538 456117.518 540380.2044 1706127.502 1868307.398 1878486.336 0 367.2235_287.8 C07706 Perindopril M-H Unique InChIKey=IPVQLZZIHOAWMC-QXKUPLGCSA-N 367.2235 287.8 3 367.2281_185.8 821598.2152 700349.0171 795127.9221 580547.0246 1274434.508 1308300.131 1282249.587 1365648.078 547573.1563 0 998845.0843 1442444.378 1512572.322 384588.0478 832990.8506 402055.0276 0 658626.3819 0 795244.238 0 437275.7733 2487017.308 2751894.08 1124665.581 1263461.199 1118902.466 560794.6062 306643.7603 373779.099 241480.9451 3110546.954 534415.9751 0 370525.8363 355627.499 695398.6382 369657.2601 0 429886.3429 133475.3222 1126100.987 0 1936840 1566767.519 1777303.489 1021980.778 714260.1443 341522.5119 269055.0221 206089.7397 139136.5213 820955.0671 802073.4465 1001845.025 1810514.256 473940.7854 1305110.692 1639104.668 878496.1042 803755.0979 0 875482.4225 1864038.728 844951.3927 0 1252782.392 3986439.286 664895.3197 0 945256.3804 510263.9002 974869.1995 789174.5973 0 572129.1342 609977.2215 2794380.606 622516.7331 1756615.698 0 960013.6868 936274.6755 600330.8027 605014.5107 848473.6299 994461.5139 268656.4715 616986.6471 822893.5122 253220.0499 1862988.303 635783.5953 519120.158 824452.666 304264.3812 485115.8204 2777335.735 501923.3833 449902.2961 469462.9822 485499.1739 842207.4343 608678.4013 0 301473.799 965292.9376 322845.2345 1164611.741 357899.9184 0 1323064.029 1820337.804 0 0 0 1838938.053 935977.4484 429598.8467 287590.4497 492087.5087 436615.5006 715515.8966 0 723511.4986 0 1221472.271 1533105.805 2355772.279 275704.8293 862649.5954 797827.4378 1151117.346 1031314.998 284926.3424 867555.5828 894203.6845 1054742.974 1049866.041 344255.5654 861781.2417 752814.8038 1150439.253 1423968.79 2756873.892 540226.884 416472.1075 350203.6556 552852.9135 552323.356 2930217.189 902138.5725 360440.3295 609469.0969 531910.3649 469720.7749 0 1837397.167 650092.8125 1888474.193 0 1152343.575 803696.2115 3414527.067 776340.1736 2325976.078 719003.9023 534153.6192 700414.0642 252866.5154 1997665.541 237455.4591 0 0 1218334.195 0 1163409.195 597981.9393 1992096.326 1258506.913 652923.2265 766587.191 1037267.697 1478541.87 671181.3427 776000.1886 1206317.241 318202.1941 538133.0842 550431.1042 386555.8234 367.2281_185.8 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-H2O-H;M-H2O-H;M-H2O-H Multiple NA;NA;NA 367.2281 185.8 4;4;4 367.2415_247.2 74052274.32 32512501.93 3692957.844 4303240.436 7503605.312 22797424.44 78696531.49 84549746.29 93665967.61 107640235.3 100356689.5 97871542.08 96404298.66 89098690.01 101041653 106074376.6 90788990.51 88979187.6 100026424 104292746.2 92249931.38 107551850.7 91893857.76 98407845.17 52588849.3 54551788.23 99532241.7 93065984.54 93099803.29 79688865.6 102277002.3 100463180.4 107693243.8 108402297.4 103615245.2 68342130.29 100585605.3 107566437.6 107811842.2 112086130.7 101356461.4 115245527.4 111551873.5 96370852.53 52598104.46 51456834.15 31522907.53 33598561.07 22407680.78 18690463.28 17316087.7 18125394.53 12500894.94 15292849.51 66012024.31 76124638.72 79650113.56 82718951.34 83406564.04 83522157.97 78498196.78 70848541.76 81623490.89 114261606.7 114356520.3 104516528.3 111875285.7 124043942.8 105222968.6 106437452.7 106163201.9 98586028.23 49510903.29 47632872.79 101749285.2 118961986.1 100671695.9 108711711.6 98891038.74 96078055.88 111457286.9 108947859.2 94739211.6 107693997.2 93735342.3 111111985.5 94072188.46 100881094.9 92497116.22 100652234.1 98432971.47 103322612.7 51744260.39 49533520.96 33898563.39 34042110.84 28932290.19 25653274.51 15939352.92 14873761.96 12692024.58 14570511.73 71073394.98 88319549.67 101888549.9 100070813 94175685.19 107225641.9 98311473.81 107054283.6 97840422.25 82107079.27 94540855.05 90929916.32 90190571.5 99587936.21 97605806.59 89564078.64 91205650.8 97714861.56 42090615.9 41631638.82 97583245.98 102150841.9 102586317.2 98462107.32 93027979.51 101276115.4 126538248.5 112595208.8 106595970 98786031.73 105267003.9 98082505.26 112220205.1 92872701.86 99172304.59 99874823.66 106807782.2 104704731 43582721.53 42866060.91 21222719.9 25608821.14 40112909.73 30550586.97 24177942.48 22416856.57 23727128.38 25223649.44 69643657.62 75117644.44 77356787.32 91980991.61 96769848.68 96701298.75 87471592.9 92142592.36 90691489.64 97204863.86 96931369.25 96019402.43 103894329.7 108743252.2 89970368.93 101930505.3 95532048.49 49213788.47 49593770.02 108063898.7 99171025.22 88547103.75 82933783.33 97223231.35 110776325.5 122778034.3 99986040.2 90496550.47 117681649.7 95519041.83 99775196.48 98916916.02 103321546 120127241.8 116594267.1 52563095.19 52446855.33 38733972.27 32122963.8 36727677 41224019.16 367.2415_247.2 C09633 Chamazulene 2M-H Unique InChIKey=GXGJIOMUZAGVEH-UHFFFAOYSA-N 367.2415 247.2 4 367.2513_247.3 2653221.102 1057864.355 0 0 224968.4479 0 3044555.159 3831775.539 3838754.942 4741988.277 4565492.217 4036186.853 3818934.516 3877912.656 4311808.61 4842224.012 3945594.006 3738009.808 4435257.172 3879942.844 4155465.617 5041578.711 3650332.621 3942915.37 2443505.712 2348572.033 4249162.665 4046161.035 4003294.441 3214028.048 4425942.548 4399016.801 4768308.672 5247049.897 4390311.57 3060941.099 4289872.48 4880729.575 4247210.924 5725254.453 4405181.098 4833752.102 5235327.329 4368064.009 2166609.616 2255510.639 1436874.025 970209.0519 2703685.583 1780594.373 1039105.645 0 583328.882 693155.4281 2782227.329 3415850.376 3396794.971 3710315.126 3567098.457 3505687.37 3463975.787 2962828.596 3684986.389 5043765.428 5211180.928 4705182.231 5257653.474 5433809.427 4478823.078 4797958.416 4802103.379 4192424.396 2219411.473 2296853.541 4519885.566 4629029.298 4748251.324 4576786.086 4608257.337 4336639.216 4999231.736 5138505.444 4009947.031 5016219.342 4077083.513 4800281.606 4228561.072 4228337.214 4037194.015 4345133.331 4307141.163 4459003.995 2425173.193 2259987.843 1099128.938 1345946.902 1760705.823 1826724.838 685552.9848 374376.7534 719799.5446 808804.1965 3173846.234 3790834.446 4695572.691 4506801.544 4332542.147 4942927.706 4164067.172 4867361.07 3937873.17 3401346.682 4515106.998 4255365.248 4003189.654 4509644.423 4153366.568 4009868.175 3841946.739 4357979.726 1778408.474 1849630.5 4101290.772 4405903.816 4270082.831 4123312.881 4105417.302 4610395.516 5416890.091 5325435.514 4437887.572 4246486.863 4439435.233 4533330.55 4705431.931 4135449.895 4465497.798 4544662.943 4514550.058 4736999.937 1887413.648 1846833.209 0 998887.9131 1456924.593 876358.4129 0 780216.7543 938279.136 945856.1453 2987267.508 3477806.896 3268341.58 3915244.761 4446394.686 4156697.861 3769407.481 3883791.187 3929020.158 4429246.883 4339712.907 4292496.781 4289556.001 4381873.041 4098782.154 4310005.727 4013785.66 2113017.409 2049973.132 4962015.842 4420864.195 3942708.672 3357573.383 4282759.548 4990177.962 5284886.465 4230274.583 3574134.883 7897872.484 3893476.43 4522081.037 4123140.939 4503592.296 5206739.462 4706918.542 2237046.231 2185134.557 1664955.332 1596627.91 2055104.319 0 367.2513_247.3 C05482;C06872 Cortol;Carboprost M-H;M-H Multiple InChIKey=FFPUNPBUZDTHJI-XPOJVAQCSA-N;NA 367.2513 247.3 2;2 367.285_41.4 1709735.386 2714472.246 2147067.8 2127074.468 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2099255.774 1721705.538 3260157.21 1872382.579 2409554.772 2411686.729 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 2329782.534 2607140.297 1352252.449 2342102.423 2338224.079 2279036.769 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 2063803.818 1765341.291 2061339.844 2396008.439 2240748.172 2206137.209 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 2300623.634 2194461.577 2636317.342 2187967.099 367.285_41.4 - - - - - 367.285 41.4 4 367.7454_35.8 1448506.579 0 0 0 729714.1406 934805.2714 256440.8348 864069.2571 1035432.316 729070.5281 594993.9969 1454579.692 1075768.501 453700.675 446784.8639 863703.3341 618717.1863 152929.8507 1207744.446 0 1206654.291 1220197.027 112538.7996 552821.4784 1199473.779 1196541.02 751033.0768 1147491.657 203262.4082 1132249.193 668849.0908 728331.9638 931601.9891 1012275.703 772229.2921 877367.8947 1389922.614 1628193.155 436207.135 892505.1053 271297.2207 930726.3716 1075579.045 738487.3359 1073004.147 947256.0604 0 0 0 0 0 0 618315.8465 1055732.51 1331125.115 1871595.093 674243.9794 341001.3053 388316.0014 812565.1572 641391.9373 834595.778 739857.2719 739813.7904 656304.4471 562792.5838 987235.4921 405898.9308 846877.521 680870.1207 1526916.787 587098.8726 576144.2722 546056.9965 702087.9931 1100774.956 571620.83 367666.5332 916477.437 580269.8177 1096786.965 687815.1262 672169.9944 990767.3375 774645.1973 654574.7589 691455.2651 711390.5704 528416.9121 584344.7715 1012145.189 521684.1181 727951.2747 750664.4728 0 0 0 0 0 0 951735.4926 987450.6197 420016.1489 857468.3941 576722.0915 1276565.311 362759.1493 1559114.136 506565.2806 599576.5501 1279663.131 1792635.556 708317.6498 681274.5934 297539.0515 512412.5514 816386.7994 658467.1061 898823.6616 1467962.798 1254139.139 325877.569 350273.2723 535883.1817 797631.8888 1722745.731 310229.6122 1190254.297 1331077.101 899771.8942 317848.0913 669695.8492 998845.7193 2171718.659 1043567.261 254777.7446 692228.685 281369.6811 630258.2489 323443.87 780405.5017 710138.4389 0 0 0 0 0 0 388145.2119 0 329960.9273 411392.1633 396010.0276 513443.559 939077.5266 688192.4626 212361.4277 3099075.215 544810.8481 699070.6376 920834.5149 1181793.846 580065.2495 551809.1718 1273715.479 1055909.424 461770.4125 405008.2675 610313.6365 704881.2517 1129196.464 548140.9299 296084.4073 1023498.61 906423.9844 447858.478 965596.1253 504230.2521 1348957.659 737944.8736 835440.7893 780878.0681 484435.4381 1311158.067 1058808.334 954831.7076 871072.0767 0 0 0 1298376.099 367.7454_35.8 - - - - - 367.7454 35.8 4 367.8545_150.1 997474.8878 320161.5504 100243.8113 0 723966.0048 758873.2171 1018876.503 800530.7457 831482.051 807112.9417 597658.3848 716860.0404 660037.5998 675130.9759 816241.0899 699917.1141 935115.5313 837194.5342 695076.1491 1055153.05 738825.8177 539634.0525 784626.781 962117.2482 739469.4142 700341.5899 1066388.006 848105.4357 932470.7378 618612.0547 1011177.265 992630.3121 921046.6741 976647.3646 995940.3659 621295.4369 976047.5471 716156.8683 1172643.714 1002365.499 1064844.007 773484.7985 620439.7153 851297.2411 629537.1731 739241.7183 119220.656 152618.6209 213732.5324 149455.9526 0 0 537723.3316 859669.3424 947214.972 771000.2888 1028624.715 924333.8057 1083562.304 997465.8678 1004305.99 786102.3513 783549.5816 497614.0494 736275.7766 750489.1604 784038.2351 898665.8087 908866.6218 1016911.403 887602.6659 990466.6248 1007939.752 779463.4391 945218.2681 854470.0417 888493.3977 929654.2432 818827.4221 884956.8193 959899.4316 939210.02 926082.4187 878244.6774 871562.9909 759777.6834 845535.3476 990012.8752 1037040.642 855827.8688 913537.2323 899353.2771 810594.7397 806216.5343 203037.768 76113.78323 85053.6102 210232.4349 178774.8806 211563.6616 677377.3708 806738.3249 817573.9369 1013085.661 894307.8816 835820.8771 688360.9439 1005316.572 353792.0108 343702.4166 862760.5341 986433.7378 581498.8362 917303.6966 709463.76 1001798.259 960953.0792 658868.3926 971818.3399 956242.3242 1144671.397 1059529.081 615779.2292 1016220.8 631080.7827 853540.6351 902979.4208 878513.3126 546065.8146 809517.6788 896517.9805 985535.2409 362387.8752 987525.3747 698753.2373 680790.3599 1029876.709 1037936.355 885023.0379 978373.2442 920252.1894 894823.2043 292736.5816 202750.7969 191722.7507 198322.829 189583.3261 194210.7132 869524.2577 1037252.587 639131.4052 917375.0471 1184535.959 892847.1935 955022.5233 1051788.577 575365.0183 594920.1902 1138752.224 947190.7147 757442.7089 428234.3428 910793.3995 524193.8713 408009.9466 1022526.826 922028.1977 839302.6569 1050580.517 809931.2536 549256.1617 939773.9507 733971.4756 863837.1085 854872.6457 639380.2435 642208.2657 685503.3033 864757.0561 389737.6115 931744.2025 928170.6079 655605.9463 875617.0259 683158.8191 671465.9323 959826.4851 257855.9799 473987.6012 358136.8747 531418.3511 367.8545_150.1 - - - - - 367.8545 150.1 4 367.8786_22.4 2306435.409 905877.9375 984738.2848 1094604.499 2386708.671 1722295.985 2785664.573 2491819.446 2216885.655 2511770.95 2034480.034 2002243.647 1567318.135 4870809.611 2693518.464 1606382.845 1746796.994 2104798.543 3014778.831 2873842.396 2344599.668 2575429.812 2710236.676 5173556.959 2470208.619 2319009.04 3736033.234 1898029.766 2453290.909 2361959.728 2313518.269 4007997.246 1948370.691 2375791.484 6523770.966 2780886.102 1895678.128 2617930.36 2516244.923 2862692.857 2715963.187 2419111.024 2280256.279 2456050.012 2763704.37 3597169.005 2051426.196 1689777.117 1322041.313 838927.8615 1347785.244 1981491.619 3743912.032 2967784.5 2746012.903 1891606.077 4872979.351 2472146.02 2857882.658 2811725.026 4445738.49 3176766.501 2638077.56 3046916.472 2815430.513 2580404.12 2530760.035 2207288.352 3076838.47 2481197.628 3113924.993 2714894.839 2377855.213 3569901.677 2193641.556 2041930.539 2186428.136 2401536.584 2125315.723 2168296.658 2842903.289 2479482.099 2450840.389 2311162.101 2545381.036 3705829.541 4316760.074 2863439.617 2334444.406 2266383.675 2973588.472 2201828.051 2469016.239 2344514.309 560232.0604 2192856.708 707233.4264 0 2030617.546 947396.9203 4534483.808 3118758.756 2345211.709 3687673.969 2090118.97 2232785.256 3352807.202 4173928.133 2762414.154 2136123.496 1919294.966 2538898.501 2801730.705 2750100.768 2679348.096 3395473.703 2643741.361 2837055.936 2466617.782 2684667.302 3001972.598 2782550.477 3044484.932 2855204.69 0 2335762.56 3188686.93 2404410.76 1758041.273 1147465.056 2878590.03 1987631.637 3732682.368 3198575.797 2134010.294 3292596.267 2596628.276 4208142.25 3233122.951 2985785.009 2906636.169 2750169.76 2960560.306 1222625.982 0 755578.6419 1379243.044 1365972.723 2640298.398 2616088.784 2472789.27 3528331.39 2489410.732 3251954.49 2750007.401 4236481.962 2788224.522 2163481.584 2228094.601 4309976.98 2556803.129 2474225.895 5087530.634 3528071.767 2503925.997 4438316.161 1624568.226 2862832.539 2108364.997 2732742.953 1783229.16 2764768.504 2298837.154 2374866.699 2322562.642 2304216.704 2139548.989 2704436.479 2054243.578 2971330.077 2531031.837 2368878.955 2521875.772 2693143.364 2619175.378 3205494.745 2478901.081 1163932.401 1218793.959 654139.5062 2481130.361 367.8786_22.4 - - - - - 367.8786 22.4 4 367.882_160.9 0 0 0 0 0 0 1157371.942 1227530.012 888441.7676 516265.8567 522160.8732 630920.0169 901497.4382 724345.5416 1269573.789 642296.3077 1079787.188 1636806.714 1076752.996 1371718.787 1010053.323 0 1251832.694 885119.8738 0 0 1143601.875 857316.4491 764056.0725 244340.3483 1109280.579 779583.7343 822597.2281 917084.3839 0 0 989020.7228 459121.1121 0 0 128299.118 0 0 0 0 0 0 0 0 168415.5502 0 160239.9551 0 0 0 1304701.275 1387197.696 1378332.578 1501997.37 1298266.58 0 1201953.296 0 489245.452 222865.9794 163187.8886 0 0 0 0 0 0 0 1074456.78 0 0 0 0 0 0 0 0 0 0 0 577529.8135 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1149514.434 343510.3969 0 0 700579.4808 716040.6472 542240.1117 288497.8033 0 0 385130.4785 0 0 0 0 0 678008.4506 452554.3824 0 0 0 0 0 0 0 0 0 0 0 0 541676.6373 628853.9982 1020154.453 0 552551.8272 337205.7086 504106.2799 300695.5455 424448.3269 314928.1248 474173.9513 536511.9669 529559.9463 326268.1543 372369.5726 1424117.125 642957.0267 696115.9063 824919.5592 658643.2745 759881.2304 973096.0304 742257.8293 670882.1226 1193114.977 1142646.123 836425.4651 948803.4987 1230419.16 1529573.999 763072.1005 394553.9312 1107606.988 421951.8231 390396.7348 470474.5222 189641.3084 367.882_160.9 C18754 Captafol M+Na-2H Unique InChIKey=JHRWWRDRBPCWTF-UHFFFAOYNA-N 367.882 160.9 4 367.902_79.7 290217.0053 1387790.467 511464.514 500992.7487 0 0 0 0 0 0 0 0 0 0 0 0 266686.2807 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111274.7618 177356.1567 1324784.011 968590.4146 328070.7942 281786.8769 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 0 0 0 0 0 0 0 0 0 0 0 475918.3152 245491.2329 1090469.028 612744.5939 494249.0365 465834.0002 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 391949.0389 0 663721.8617 863976.3213 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 741027.9507 1028525.942 971168.991 118927.0564 367.902_79.7 - - - - - 367.902 79.7 4 367.961_29.8 3070040.105 0 258025.0349 1655656.212 0 0 0 0 0 0 0 986947.6655 0 0 0 970633.0448 0 0 0 0 0 3050972.787 0 0 0 955065.0755 0 0 0 0 0 0 923696.8026 0 0 0 0 0 0 0 0 667552.2055 0 0 0 0 608343.1546 0 1843253.808 311469.9276 3781033.249 2519255.997 0 0 0 0 4013146.285 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 0 0 0 909078.5767 1646658.868 1039034.005 1621669.538 729822.5235 1202755.264 0 0 0 0 0 0 0 0 0 1047700.814 5801219.384 0 0 0 0 0 0 1000832.731 0 0 0 0 0 0 0 0 0 0 619531.7279 0 0 0 0 0 0 0 747398.4413 0 0 0 0 0 1541680.198 905853.3528 655852.8009 784077.5594 1053344.425 815476.6735 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1579401.164 967718.0409 730803.2939 3127982.909 367.961_29.8 - - - - - 367.961 29.8 4 368.0322_27.2 2240486.486 2079568.497 3357061.423 2151846.088 1533493.688 2084730.985 0 0 0 0 1306794.768 1590108.628 2255078.138 952401.6698 1252204.313 0 1448724.91 0 3462648.845 2083657.624 987800.3521 0 887128.9767 1424498.792 3985719.707 983921.0553 0 0 2341099.794 3966298.027 0 1831687.175 1583455.874 1631499.867 0 2273054.628 991364.3134 2258976.922 1337193.157 5439977.121 0 808646.833 1257120.556 0 1674804.379 461273.0027 1819678.44 2959266.576 3592221.06 2166004.543 3436549.031 2553189.917 0 0 0 2289373.929 3573529.712 2154293.509 0 1709334.54 0 0 0 0 0 0 4159157.691 1007281.221 2423064.248 1266642.384 0 0 0 1291552.564 3679958.129 0 0 2304769.703 0 2361086.958 1492085.17 1585974.129 1239391.792 4690435.991 1192060.116 1925610.623 0 0 0 0 0 1355697.221 0 1520945.939 2290717.719 1813721.066 1287707.884 1377980.425 1375750.469 1517642.047 0 2447686.128 0 533490.5763 2718696.953 0 0 0 4655999.969 0 2990971.869 0 0 0 0 2956879.744 0 1580646.514 1897365.537 0 0 0 2926564.518 2035954.093 1821313.259 4817169.25 0 0 2021789.409 1004375.623 0 0 2935162.737 0 1904177.56 2354863.267 2131007.121 0 0 0 668875.0977 559340.6257 1345296.028 1411811.812 1879622.35 1559803.333 1831298.337 1909016.696 0 9283328.832 0 1305202.806 0 984566.7967 1012644.094 0 0 0 2152478.106 2271049.472 0 0 1442289.184 0 0 2361503.218 0 2435293.319 4035000.252 0 2595337.029 0 1785472.772 1497967.506 3333172.127 1753752.378 1181047.514 1491371.395 0 2221665.32 0 1923292.093 0 0 0 1055216.514 2482074.569 2162409.457 2171097.79 2035194.91 1611480.115 368.0322_27.2 C10933 Amidosulfuron M-H Unique NA 368.0322 27.2 3 368.0525_41.5 0 0 0 0 1125124.495 1674616.944 2261521.631 1523145.083 13294210.63 5136382.305 1788182.294 1687541.242 1103620.567 0 1898225.181 5357297.993 1761972.26 1846001.991 1319656.398 0 2357943.14 6127415.555 3957618.947 1609281.176 1492729.44 1250410.636 5697667 2282321.067 0 1639758.491 8422892.06 0 4638188.548 0 4704589.358 6432878.373 8461833.665 5861279.797 6622419.525 1183604.506 10996558.38 1381806.234 1733183.385 1098719.955 941407.5644 1382277.675 0 0 0 0 0 0 1571184.537 0 0 0 0 6240383.531 0 0 2800555.237 4804385.516 8223963.396 5285463.844 0 5854717.522 0 5379869.002 4432801.151 249120.4054 3741693.641 0 0 400311.4321 3323780.613 6445504.943 4655905.561 0 0 6910212.624 0 0 1077030.236 6844734.129 0 0 9329577.601 6731363.377 5210354.046 6887902.853 0 0 0 1051507.301 0 0 0 0 0 0 0 0 4849210.033 0 7618160.537 7462114.004 8770508.696 4344350.968 0 2460798.278 0 0 4982683.979 0 4236438.625 4697069.474 0 0 8659858.366 780393.3511 0 0 7969678.22 1312818.561 0 5684027.206 3695908.397 7371918.787 7687523.485 0 4820931.619 4099963.697 5329878.331 5012584.87 0 6638684.242 0 5139390.918 2646595.024 5744066.821 0 0 0 0 0 0 0 0 0 0 411830.3462 0 4117736.455 467852.1451 1251535.635 8312215.877 252246.3518 4797725.96 610885.1275 6527426.49 1204775.561 4640271.429 574175.1126 3966864.595 4797883.386 301145.9039 2969510.896 1450432.389 0 6069584.991 603587.4283 8014047.7 6345549.222 179207.2701 704247.0478 259371.2024 677496.9623 10103277.09 10801296.73 2701664.344 6101808.551 5111920.393 4674204.649 5654417.687 6285010.925 0 1113903.623 0 0 0 0 368.0525_41.5 - - - - - 368.0525 41.5 4 368.16_42.7 63840070.22 102697360.6 84053623.37 82370583.47 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 78319184.83 81036199.74 111460194.9 82042500.17 96804025.15 92996184.11 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 83763076.9 87343899.86 75562250.48 80332879.85 81564256.34 82230073.35 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 77568649.49 75442452.01 77200924.29 87330474.26 82657209.96 91016128.04 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 67218818.61 66273833.1 87955534.83 73498996.34 368.16_42.7 C11773 Epanolol M-H Unique NA 368.16 42.7 2 368.1743_185.8 0 0 0 0 0 0 0 0 0 0 292410.5019 0 218555.5332 95773.97109 152665.7873 0 167857.288 164902.5765 0 267422.0389 139549.0474 190161.3005 0 0 94061.8728 277485.5235 0 143404.54 95212.08452 0 120853.7674 0 161297.3157 134038.6066 169378.441 0 134544.6784 295728.143 136401.2542 159171.013 125708.8519 0 92047.73378 110520.8229 0 0 0 0 0 0 0 0 134659.8718 204468.8898 0 0 99995.89042 129396.2665 0 127215.6006 0 0 0 173073.5492 0 117770.5679 0 0 137883.7084 139752.3173 127626.7967 137332.3028 154768.6891 185223.437 116707.8445 143269.0513 113632.2743 132172.0615 129458.7566 0 276562.3308 0 109947.5246 162884.0403 125035.3277 182450.8844 113265.5876 141215.7236 0 150949.6252 150164.1767 143486.2926 193201.1332 143828.5139 0 833203.6942 0 0 0 0 58663.85795 111746.8918 0 118664.0401 136440.8396 127546.1687 72001.33516 285085.3194 113029.0065 175773.8898 87229.23479 56103.4609 44666.50974 82929.27283 108038.5143 0 104287.6319 166695.2632 257564.0996 97351.66995 259100.1984 200233.7123 149371.3847 148887.1077 175574.6046 101822.6967 0 93172.95145 0 121622.6592 135944.7169 137633.4153 254529.1807 377044.9985 215454.9923 181951.7317 412041.1562 281094.0405 255041.3298 249873.85 122360.572 86820.90912 0 0 0 0 0 0 0 225314.1668 124717.0294 0 0 210547.8116 124292.7294 119659.8929 125981.4254 0 146448.0807 95642.85842 127073.2817 121855.69 141285.3168 104315.4962 134020.7462 191306.3897 279815.6774 127683.5486 118400.4202 126225.3532 0 103876.2025 169388.4764 189642.5341 130056.8088 219890.0198 222856.539 237921.4259 512069.7844 159564.6788 159807.2638 172313.3712 114970.2145 0 0 86706.82349 153100.8178 0 0 0 0 368.1743_185.8 C11154 Trimetrexate M-H Unique InChIKey=NOYPYLRCIDNJJB-UHFFFAOYSA-N 368.1743 185.8 3 368.1989_223.8 0 0 0 0 0 225179.2949 262043.1989 0 277962.8871 176558.879 180302.3138 180517.4954 158885.3734 190278.2669 143094.2693 0 157858.2 181274.3797 0 0 175022.1177 219297.0402 171654.5634 181161.5406 118809.4908 159399.0851 0 174665.4811 191675.0728 0 255899.4023 164284.4068 268303.3334 148599.019 153823.7328 0 160740.4086 171500.8623 177243.6613 177097.4578 188557.1891 0 0 147604.0854 110016.6615 156179.4838 0 0 0 0 0 0 43831.95725 398529.0376 195500.4846 239649.2683 0 197381.6387 0 170960.9225 202441.1757 186406.0924 0 295592.1462 207137.4379 203935.8286 0 0 206523.3908 186504.4416 155382.7454 214051.2735 231727.6261 217549.7448 0 219915.9307 235797.3208 220353.2396 204984.2812 141029.0332 185996.3648 0 193296.3388 154018.3779 197834.1899 189066.0556 100668.5059 166729.3691 116327.068 158118.1942 176390.4483 161600.5159 207167.1967 155828.2198 0 0 0 0 0 0 166481.9587 167621.8616 0 192801.9581 238589.5475 181918.7823 193659.2281 200653.4863 269043.8246 190031.4318 198876.3284 214329.5519 171337.8341 186141.4494 212203.7353 203497.2799 254387.8089 94956.88753 0 203617.4042 165614.6783 153152.8478 308040.3447 191708.4862 189227.6214 216539.0722 0 189252.3278 0 169769.1898 194910.3098 0 188936.0431 198076.9906 219401.6085 279070.1563 0 209113.3036 257684.1984 202942.2375 214691.4157 186178.296 0 0 0 0 0 0 206621.2202 208492.0613 157780.7616 0 157326.2375 201134.3634 175380.474 199896.1038 185841.6088 0 161185.4447 147154.3132 124421.3808 173913.5363 91875.11679 183204.7317 179846.2444 161012.6972 92134.76901 148648.5081 248552.1331 198924.0452 0 197413.9206 237508.6835 203015.8243 198827.9367 205162.0703 236675.0353 217325.1926 177629.9083 229929.7414 181923.6391 225709.8176 208009.5719 0 0 260490.8253 7506.7301 0 0 0 0 368.1989_223.8 C05011;C14296;C16544;C16545 Hydroxytamoxifen;4-Hydroxytamoxifen;Droloxifene;3-Hydroxytamoxifen;alpha-Hydroxytamoxifen;Tamoxifen N-oxide M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H Multiple InChIKey=TXUZVZSFRXZGTL-QPLCGJKRSA-N;NA;InChIKey=BPHFBQJMFWCHGH-QPLCGJKRNA-N;InChIKey=YAASNACECBQAFW-QPLCGJKRSA-N 368.1989 223.8 4;4;4;4 368.2141_72 0 2044875.679 1205356.146 1124382.87 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 1205696.797 1197564.561 2645999.596 1397752.415 1240001.437 1079269.695 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 0 1281137.61 1795818.711 2113505.325 1180687.633 989242.1804 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 981566.3411 994816.0643 1764912.053 1709593.544 959223.2786 1244487.821 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 811524.5067 1102790.813 2419665.594 0 368.2141_72 C05956;C05962;C05964;C12202;C17653;C17655 Prostaglandin G2;PGG2;6-Keto-prostaglandin E1;6-Keto-PGE1;11-Dehydro-thromboxane B2;Platenolide A;Platenolide I;Cinncassiol D2;Cinncassiol D3 M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple InChIKey=SGUKUZOVHSFKPH-YNNPMVKQSA-N;InChIKey=ROUDCKODIMKLNO-CTBSXBMHSA-N;InChIKey=KJYIVXDPWBUJBQ-SOGWKEBJSA-N;NA;NA;NA 368.2141 72 2;2;2;2;2;2 368.2325_180.3 0 0 0 0 0 167467.9198 267584.6343 190713.6377 47437.54704 0 0 0 199864.5632 0 0 0 0 0 0 0 0 0 545409.3433 455642.2365 257973.0744 221631.7068 252233.1155 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244152.3904 237537.0196 0 0 0 0 0 0 0 0 179323.3486 360050.2145 0 0 0 258834.8407 182280.755 0 0 315073.8892 0 0 326940.8929 610059.7899 0 0 0 0 123195.4908 92566.90943 0 0 0 593427.2579 0 234861.8396 114484.111 0 0 0 0 0 170493.2272 0 0 0 0 302930.8911 113542.2943 111667.156 0 0 0 429416.0434 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 409628.0302 0 0 0 0 0 0 0 0 0 0 0 0 0 69045.55276 0 0 0 391560.5528 0 0 0 0 0 558829.2319 0 0 0 0 0 0 292184.4971 0 288575.7102 0 0 0 694971.9763 0 305789.2666 0 0 84353.79105 0 0 0 0 0 240757.3333 0 0 0 0 0 62012.43761 0 0 0 0 0 0 0 0 0 0 368.2325_180.3 - - - - - 368.2325 180.3 4 368.2392_288.7 0 0 0 0 0 362207.4421 0 0 0 0 0 0 0 0 550718.2442 0 0 0 0 0 0 0 0 0 2306442.109 1982929.271 790189.0914 0 0 0 0 33349.21826 101376.3609 0 912949.6508 0 0 457926.9551 0 348940.9431 0 0 0 0 840047.6771 1304699.188 1053486.768 532382.6439 0 0 0 0 0 0 0 0 793762.6241 0 0 0 0 0 0 0 0 0 0 0 340913.6091 806948.6257 0 75369.69176 0 0 0 0 0 0 573257.1681 0 0 0 0 0 0 0 0 465218.5306 0 0 0 0 0 0 0 1160478.991 0 0 0 0 0 0 0 0 0 0 576557.4626 0 1296322.414 0 0 79049.49006 0 0 0 0 0 0 1090718.381 1268717.003 1261189.64 1962968.191 0 0 0 532550.2309 0 0 847070.7584 0 0 0 626456.9297 0 0 0 0 0 0 0 1758992.866 1817830.976 0 846608.0874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1338145.157 1728705.487 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 546287.283 0 0 0 0 0 368.2392_288.7 - - - - - 368.2392 288.7 4 368.245_247 15155378.95 6245686.277 637549.905 1665912.891 1765381.328 4644862.591 14958150.19 18015343.07 19379894.52 21875900.55 19366453.69 19741208.05 19058457.29 17767450.61 20779366.21 21500031 18681445.31 17887652.47 19544246.12 22524198.19 19163388.51 22349284.82 17662305.17 19078969.51 9867513.61 10770164.74 19429164.48 19919376.97 20112295.84 17066168.91 20897168.47 21785714.22 22993575.85 23035033.81 21522121.72 15281527.51 22233800.71 21657724.46 21923380.63 22949320.58 20467284.29 23824760.46 23907938.46 20899499.3 10495634.94 10753476.28 5980968.453 4885889.018 4615047.031 3753173.14 2869103.315 3727858.681 1860337.082 2569650.584 13032165.74 15016769.02 15913753.37 16739251.01 17418356.64 17234520.05 16181336.08 15539537.48 17494679.69 24018922.16 22911037.54 21047714.68 23745926.84 26703359.55 21327854.02 21885941.46 22140133.68 20762818.16 10513389.89 9816493.488 21478432.23 24467764.31 20421710.9 22451824.72 20335266.56 19930078.19 22218357.35 22284138.86 19173560.67 21839791 18999584.78 22587960.53 18938051.16 20443837.63 18813883.51 20187853.3 20292857.64 20947252.45 10673578.46 10378856.2 7042182.911 6171612.767 5959109.386 5078825.077 2398850.647 2317528.387 2227523.865 2650530.509 13938316.32 17724862.19 20827631.16 19359506.61 19541226.18 21824029.67 19953869.12 21784319.93 20153869.02 17073461.34 19297340.47 19171700.67 18882616.17 20691067.63 19705562.06 17888068.44 18782604.76 20406782.85 8496954.885 8411272.507 19947436.19 20582337.01 21564564.54 20183249.6 19229921.67 21259501.04 25788006.82 22995964.89 21981926.12 20641235.71 21785250.45 19763473.45 23122758.27 19271377.16 20072185.84 21015454.2 23135928.93 22044579.08 8719903.814 8333587.155 6550464.059 4989870.815 7348836.951 5622956.541 4161770.592 4041248.724 4431184.806 4973097.655 13703979.84 15060404.1 15589512.37 18883058.62 19692672.69 19787496.62 17759894.8 18905002.96 18304391.4 20020465.3 20225958.29 20166238.41 22275281.27 23245732.65 19236895.24 21291742.26 19854830.25 10082560.92 9880513.399 22116508.96 20155982.42 17871829.1 16566295.18 20007392.28 22673740.86 24983889.8 20780748.83 18542354.9 34164075.08 19533217.63 19825328.92 20058020.8 21280301.46 24521780.56 24442738.74 11095269.8 10893546.77 7264173.598 5831999.8 6715711.359 7331097.425 368.245_247 - - - - - 368.245 247 4 368.2787_175.7 556818.6414 959086.296 574863.2733 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 648407.5785 700597.5583 1047065.492 834349.7678 809769.749 703975.6657 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 645181.2464 572681.9418 680977.5104 763784.8733 531872.5981 627427.2606 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 518905.4096 701596.0668 762637.9172 815270.5265 723296.7874 567168.0084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 553245.4784 721515.2597 959509.9957 704001.6883 368.2787_175.7 - - - - - 368.2787 175.7 4 368.315_197.5 234386.8689 268271.8262 0 239859.9449 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255722.1899 217086.568 293130.0257 594709.8183 922943.869 994966.1675 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 863249.1839 778758.3806 630588.8819 278170.4546 379296.584 333307.301 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208365.7484 283386.7003 254534.13 561268.7421 695599.3559 634903.3033 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 553365.9552 629035.4781 473869.5552 742966.5895 368.315_197.5 - - - - - 368.315 197.5 4 368.7334_28.1 0 1146228.971 900351.2842 1669478.425 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 0 0 0 0 0 771897.9601 2530148.935 2376906.558 3145697.468 1494904.63 1920865.597 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 1337442.663 1960390.775 2235097.506 3063143.349 408083.9822 2414057.563 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 1289690.585 1737397.362 1399109.459 2892786.464 941703.6182 2025026.898 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 916810.17 1114784.986 1114189.707 0 368.7334_28.1 - - - - - 368.7334 28.1 4 368.7453_36.2 7963143.937 3457320.656 0 0 6222363.131 6224673.521 3784958.762 4112898.927 5870760.569 5431476.147 5177426.962 3794168.714 4231494.004 4756348.062 4032674.026 4593115.128 3400307.397 3161135.299 5636515.984 2942867.201 4806478.8 6377644.927 2414652.551 4116931.528 6341385.6 6536108.662 4043677.101 3719652.175 4196651.255 3613115.597 3342581.452 4617954.432 4258483.736 5529331.309 4871136.19 4073612.401 2466058.867 3844721.072 2883284.918 4456527.537 4265448.163 5484781.129 6248011.319 5768983.296 5839227.84 6376209.659 1297135.337 2198515.366 2547770.708 6293352.617 1290230.657 1317947.547 3013061.464 3169708.848 5794046.663 3618451.91 4188489.709 4394452.547 4312588.934 3487509.341 3606575.518 4327550.426 8023318.817 6671961.412 5548227.494 3211797.823 4270924.349 4536202.567 5136926.762 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4057183.202 3390293.082 2118356.054 3458007.119 2125725.374 2862332.359 2992295.483 3538787.224 3654035.783 3692113.278 3793046.972 3502606.073 3140707.525 2878428.132 3083611.654 3043943.996 3606872.104 3452189.073 3640653.35 3171269.091 3498025.403 3642430.863 3583879.4 3562088.578 1913510.812 2884489.703 0 0 0 0 0 0 262719.7136 436345.5363 1262321.73 1580524.209 1890893.523 1857486.362 1764146.691 2013420.349 2539998.499 3001042.996 3722452.115 2019050.331 4242096.048 4486088.885 2327715.394 2049540.172 880113.0973 2864377.027 1461619.226 3417821.624 2252805.26 2286245.601 3726843.6 3318335.053 3076529.585 1690976.158 2289452.544 3518065.123 2744931.558 3790128.175 2612860.493 2491307.967 3116843.675 1995223.999 2889143.86 3463110.167 3119184.539 3000832.755 4170886.83 2039339.784 3514462.196 3752564.267 0 0 0 568669.2859 0 0 697864.6936 630717.5445 1255511.278 2153452.351 1642017.898 2394539.79 2132266.279 3456557.592 2613514.4 1953887.758 2893612.069 1977018.29 2934764.214 5330428.384 3484916.691 3578634.955 2677339.577 2952272.998 1904737.843 2837151.496 2848980.438 2488158.808 3293767.256 1948236.964 3552778.445 1581491.699 1439935.502 3096635.054 3139372.713 3508667.25 3180363.367 2189970.366 2161020.978 3749529.916 1956612.354 2233395.484 2533808.834 1945002.652 3810791.296 572388.9343 0 0 0 368.8975_238.4 - - - - - 368.8975 238.4 4 368.9147_28.2 2335695.102 5486385.961 1063076.413 1130546.685 0 0 0 0 0 2695778.146 3656868.117 3314796.411 2201196.036 0 4767894.26 6405656.47 3564498.391 1464217.737 2195685.175 2383316.569 0 0 0 0 0 0 0 1507677.036 0 0 0 0 3377371.433 9178577.105 0 0 0 0 0 0 2401109.088 0 0 0 0 0 1010329.514 931369.1711 5603459.508 5375081.555 1129190.094 1468689.656 558337.7542 0 0 3041145.099 3473822.357 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7396147.827 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1460748.737 1236816.413 4788193.002 4599548.576 1320866.9 1271781.509 0 0 0 0 0 0 0 0 0 0 2817316.084 6952449.984 0 8163377.052 0 0 0 0 0 0 0 0 0 0 3428295.141 525195.2506 0 0 0 2387559.831 0 0 0 0 0 0 0 0 0 0 0 0 1511213.104 1497360.172 4626977.793 5413082.396 914153.6747 1002764.693 0 0 0 0 0 0 0 0 0 2919358.018 4302225.832 0 0 0 0 0 0 262251.5421 0 0 0 0 4795607.066 0 3301251.593 1761919.768 0 0 0 0 0 0 6744217.728 0 0 0 0 0 0 902011.5559 801659.7518 5254744.379 4732180.042 368.9147_28.2 - - - - - 368.9147 28.2 4 368.9384_184.1 92821.02411 0 80637.625 79184.84066 53364.01031 107408.1368 277509.8053 381153.7336 360345.3399 503020.9156 386153.3182 530711.0375 448152.5089 522695.8305 502557.2424 381566.4976 539847.4951 513923.7233 589503.9459 424536.1225 544868.0422 542428.8918 503708.9387 497293.6287 577614.3977 509834.0162 437802.216 466897.8316 402066.4413 136700.1522 471515.8466 464407.5224 441852.3686 493485.6692 408093.9428 167895.5235 503351.8255 513749.5339 512294.1292 470541.3344 582479.7217 504484.8051 544857.5609 535814.6865 513512.7062 506824.8822 193008.1168 0 0 252214.9063 259083.4303 236199.4164 260580.8419 251991.6924 546456.2883 658445.0295 700192.5857 744272.7492 740200.2964 788133.1934 753041.8677 763804.6229 741977.2714 484057.7311 271295.1103 227332.8876 298517.5991 323630.2577 285387.728 366662.9321 331080.1863 351717.6459 315162.1067 304127.8693 339048.6176 329757.5018 290661.43 323826.8258 351804.1358 290446.0788 358957.9019 308229.3705 269644.8124 312629.4368 401424.8971 373486.4638 338721.441 345080.1986 285062.7355 388141.7029 293044.7082 356234.7794 345281.1348 333271.7015 0 98819.76365 0 0 0 0 324386.727 516556.8187 317791.1385 355297.199 339818.3104 314269.6138 365738.4693 398912.6124 500405.5756 502612.6355 511319.8981 434042.555 530860.0562 547033.0132 427573.3722 354312.3198 369125.0578 304133.8886 442231.7866 442903.3657 324123.8341 278669.721 438072.8047 399035.9162 351857.1013 466345.8167 488479.2315 490614.1704 297824.4579 409937.8308 433816.8858 294629.4168 518148.9108 388436.4448 264633.2539 403709.0516 494777.8053 202865.8192 258296.6808 485785.1604 368510.8655 474902.6332 0 0 215416.4371 0 0 0 246520.2287 280514.033 367717.6583 365381.6173 321306.9852 380964.8982 366269.2078 369818.1878 303397.3381 280693.1544 353693.9494 325201.216 346985.4679 365869.5019 352642.1643 356702.5246 354678.2875 406027.2366 346503.6646 339455.7371 285907.5759 351519.8916 408687.7968 397044.6327 353297.0076 409365.3067 454007.1565 367302.1962 313222.4758 450991.1178 314751.6414 396369.6106 376402.003 358817.9809 434922.4402 367060.0507 293084.8688 403230.1241 338595.2359 1533720.929 0 0 248298.4504 368.9384_184.1 - - - - - 368.9384 184.1 4 368.9385_79.1 345140.0904 0 0 115850.5455 379472.175 406468.2324 305776.7232 388229.6408 331771.5979 434026.2539 461360.3098 422690.2366 362405.4309 461862.3105 383375.9419 210941.3767 395804.4963 356888.2916 404037.9235 344368.2546 426691.5079 503000.49 382575.9182 469003.8413 486351.4392 457962.1312 328321.3998 370118.6634 433294.1374 385596.1228 385112.0598 354979.4587 378371.5659 422118.663 396387.4732 409678.3209 447894.6971 318919.7125 238619.3249 259017.3654 374041.1368 416817.2891 437910.5455 488856.7023 433449.1709 447449.5847 176075.2597 129814.3151 0 132023.2762 66117.2013 208095.6212 377301.0125 309812.5522 549057.6179 440506.3948 527154.1637 200633.8674 471359.4344 536176.055 424536.1908 496243.0709 559773.1343 307124.3741 301323.2212 285055.1032 316271.4101 336195.8396 315245.2234 380927.0807 332011.8345 328217.8639 325579.0484 259733.8078 368952.817 377322.5652 347813.4408 420180.4594 390841.6709 369767.9957 347889.5705 249455.6026 331855.7513 443679.5087 398313.8534 391510.4999 314002.1192 365273.2146 383341.6785 439494.4607 363261.8609 418131.2146 369764.5195 387863.9219 71973.27882 34864.3939 173799.7114 646.1980327 0 3321.42313 297422.1177 275628.1727 493847.5566 391883.6934 404896.223 374876.7637 360587.8817 358073.638 412968.2895 416398.4618 398739.6764 390570.0695 475927.0774 408920.7576 291552.6414 351240.2558 363221.4737 378005.988 386124.0492 242753.4746 336571.9177 309548.0602 379758.5439 243329.5976 419082.8065 423571.2529 375121.0113 389560.5655 404661.4915 414716.0874 405235.632 292661.6683 431045.7851 235287.6656 407921.9593 381428.2302 414339.4068 335592.1517 477081.306 398709.9384 458781.7671 431192.4922 0 0 102251.2234 0 0 51856.07233 315478.8182 323167.6182 387810.0392 297998.4463 305573.8223 340343.9799 437364.1127 366199.1774 380711.5502 402042.8576 400588.5844 391831.3217 463616.5051 426374.6312 378495.3542 282524.2883 262030.8008 379737.5371 344635.5404 277017.5306 340404.6976 258297.9274 370074.5687 416960.015 277658.8612 366350.55 352780.1448 318816.6049 336958.125 284273.717 317276.315 334972.1503 392644.6858 312495.6397 397107.0148 315873.9049 320057.1012 389696.926 360172.946 0 0 0 405956.6191 368.9385_79.1 - - - - - 368.9385 79.1 4 368.9459_26.3 0 0 0 0 0 0 0 2762496.02 1808396.688 0 0 2249737.937 1814179.161 0 2441682.797 2829115.77 2424978.481 3451613.896 2165257.885 3437890.843 4057422.437 0 2270114.998 2080426.091 0 0 1990799.395 1389717.917 2468872.825 2251872.035 2171259.697 669705.6232 2088383.039 2191883.378 3493360.318 2274467.948 2552799.982 3313531.115 3034598.9 3038840.181 3554041.73 2608054.482 4371366.859 1352540.875 0 0 0 0 0 0 0 0 0 0 0 2445898.729 0 3030939.535 2036055.147 2438138.495 1734745.472 0 0 0 0 0 3077395.294 3154105.376 3100719.638 1680058.201 0 0 0 0 0 1956133.278 2464827.239 2277848.495 1897239.909 2063850.234 1814094.943 4103620.522 3798804.744 1937342.346 2673578.654 2005080.871 1321953.815 0 0 968086.6623 2594403.616 0 0 0 0 0 0 0 0 0 0 0 1839172.313 2015638.382 2991297.014 0 3698758.049 0 0 1556157.017 1351508.909 6457204.475 2788004.548 0 1463625.777 3718914.947 2366893.391 2659301.81 1880386.87 4910228.911 0 0 2860107.096 2561945.28 2142837.073 2430164.748 2840341.717 2310896.153 2629490.331 3006817.712 1690487.093 2275169.534 2521231.627 1236702.431 3634053.345 0 943460.6167 1620337.139 0 0 0 0 0 0 0 0 0 0 0 0 2678526.363 0 3981017.573 2521499.147 1614778.971 2804201.52 0 2986451.41 2133384.709 2058199.747 1757553.94 1676656.462 0 2573486.718 2310510.642 2515956.935 0 0 0 890556.24 2681607.653 2089410.94 5364977.631 2076939.582 2597608.733 2638091.454 3340373.334 2023505.013 2873559.574 0 3424156.509 593365.5237 2296579.642 1879790.8 2017215.99 0 0 0 0 0 0 368.9459_26.3 - - - - - 368.9459 26.3 4 368.97_69.4 0 0 0 0 0 0 0 0 0 13424.70582 422358.4057 0 0 0 426230.643 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 44628.19876 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7255.488398 8606.670078 0 0 0 0 6014.204178 0 0 0 0 0 0 0 20213.25994 0 0 0 11813.95403 12096.5475 0 961339.6608 7074.68935 0 0 0 8953.074976 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12029.47566 0 0 0 0 0 0 0 271272.8318 0 84306.3989 57276.4424 0 13279.09951 0 0 0 0 0 0 0 0 0 0 0 0 0 6317.297117 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 97811.85212 17832.94935 0 0 0 302926.8254 0 0 0 0 0 18613.00202 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.97_69.4 - - - - - 368.97 69.4 4 368.9746_65.1 3301203.512 3596161.809 2330025.292 2406632.388 1499502.411 1519147.748 4716323.15 2297108.619 6771710.415 4616520.698 2490148.929 2086210.092 2093517.732 2108587.432 2290063.367 3725966.988 2175686.581 2662710.028 2440561.127 2589609.988 2508338.735 6035016.775 3796141.839 2829354.431 1486476.163 1535937.097 4545331.186 789675.2464 2151973.659 2469856.85 6047979.589 2218180.978 2373702.164 2364292.539 3814679.958 3830174.38 6063153.379 4370404.849 4138481.576 3452731.504 9293532.061 3422646.023 3602271.116 3180994.223 2624998.871 2628324.85 2301062.311 2239285.594 3639119.278 2500591.655 1863955.115 1618100.225 1087609.688 1064542.887 3523953.844 3432148.944 3010205.884 2761720.403 2242385.168 3961586.06 3942380.937 3140419.179 7186295.963 5124542.391 2401816.635 4848859.708 2817039.789 4328767.536 3011712.727 3309104.904 3577089.769 3589011.633 1028337.939 1044541.221 5170616.771 4333567.891 3427356.361 3542879.51 3585192.891 5949935.539 4176556.035 3677401.985 3271659.985 4003116.962 3020193.021 4349697.885 6505373.932 5163792.116 3799303.77 3597546.708 2791550.417 2751403.84 551183.2042 521117.4113 1472075.257 1462180.654 2309774.474 3855833.66 2593669.02 2744543.84 1938552.795 1951900.245 3516886.702 2300288.333 5443119.902 6634693.863 6847118.976 2160822.582 1739826.717 3105702.219 1756111.608 2352027.243 4268364.431 1971327.928 2069557.496 2429001.202 2216470.613 1989840.868 6503774.724 1857161.63 1961022.46 1926086.795 6190212.782 1812753.098 1644907.02 2868673.666 2593333.614 2772363.499 5591973.889 2591245.576 2426653.676 2551061.969 2821720.659 3233175.831 5779943.974 5184789.379 3989223.535 4768476.12 4719466.188 4728750.194 1346932.089 1323912.023 2535858.589 2573428.648 3794615.35 2507884.42 2483305.514 2386871.526 1515038.615 1522180.661 3190446.049 2755230.457 2264316.208 2226514.511 2366374.482 4632469.307 2134836.765 1962373.651 1688881.218 1896790.549 7017322.623 5738469.129 3948491.802 5717220.078 3930524.089 2567983.934 3832205.636 1486053.595 1639611.818 2846140.832 2395445.215 2669815.797 3257898.656 4578106.879 2395106.811 2992588.95 2145526.586 6208918.678 5723104.533 5573073.667 3830577.905 4734293.893 3757577.426 4334161.855 3894509.825 900061.396 915576.5953 2403387.784 2633377.821 2539458.609 6656804.377 368.9746_65.1 - - - - - 368.9746 65.1 4 369.0427_44.9 601931.6721 1745627.388 851855.9798 723192.7428 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 927754.4586 812676.7434 1142309.184 777921.1153 918744.6194 813296.4313 0 0 0 0 0 0 0 0 0 0 907153.2684 0 0 0 0 0 376640.7456 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2073591.784 0 808692.9845 889605.8934 755647.6637 1053213.722 940791.999 1228380.19 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 843889.7429 839855.1153 968450.3893 974309.3904 687025.797 804520.7171 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 2163387.509 0 0 0 0 0 0 0 0 0 0 0 803624.9475 768561.3748 977458.5332 910769.6951 369.0427_44.9 - - - - - 369.0427 44.9 4 369.0488_138.3 716560.8124 45878.71501 0 0 127685.565 88002.05639 386739.8999 355488.0811 130163.6521 147970.9704 0 79696.05941 263948.2309 217500.8229 57549.27337 0 109733.1783 70685.25496 348505.2542 78372.06137 96065.279 0 121269.1012 78940.90855 113609.9505 106001.1432 49621.84544 201016.3434 54241.51391 79067.76065 0 225048.3569 0 131339.4353 0 0 0 0 0 0 0 0 117699.3573 520328.9012 89204.66725 87887.95575 0 0 0 150317.4221 34333.92853 0 32955.4114 63075.96072 349412.3077 325096.7143 289586.5252 220686.2524 171665.0007 0 91552.19063 117170.2153 221185.2962 0 0 0 195967.8024 307644.8004 0 0 73104.84723 0 0 0 0 0 51307.06598 0 0 430503.2702 0 0 217997.1639 0 0 0 0 0 344085.9621 0 0 0 0 71861.22477 0 0 149136.5954 50538.21243 0 0 0 71271.64367 24672.44455 0 0 0 0 0 0 121822.4661 0 0 0 0 0 461937.9781 0 0 70895.00663 0 31139.21498 150344.839 424907.1117 490030.2841 268008.0029 346249.0931 0 255861.0203 239086.6575 0 0 0 140228.6308 0 0 0 0 0 51356.30312 176843.8826 0 0 0 0 0 98830.38901 0 0 100431.1371 137659.12 233413.8925 141046.0365 154570.0256 99173.27401 129432.7326 0 128042.9358 91904.22612 229388.8448 0 167580.8283 0 0 194237.1418 169371.7035 262094.7108 0 92341.39023 118753.5194 0 0 281489.6785 115523.9249 0 121774.5873 0 0 0 0 0 0 0 0 0 0 0 879377.568 0 0 96953.93516 0 369.0488_138.3 - - - - - 369.0488 138.3 4 369.0557_43.9 0 0 0 0 0 0 336823.5497 0 365719.1195 592930.2345 0 0 0 0 0 0 0 617115.3998 0 0 0 0 332414.3347 0 0 0 331704.5963 0 0 0 364075.5547 0 698979.6607 0 0 525380.3818 442404.5435 0 479575.5415 0 591503.0348 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430061.5215 0 0 1162158.68 327746.7464 638696.0432 521003.6193 0 400095.9135 0 425200.0972 259775.2777 0 256259.7664 0 0 0 493537.3298 312604.6119 520182.8009 0 0 392041.1204 441126.1871 0 0 711914.77 0 0 665202.2537 0 636453.1281 623705.457 0 0 0 0 0 0 0 0 0 0 0 0 247130.6287 0 477761.8432 676363.8175 731633.9389 447803.5809 0 338852.4528 0 0 318077.0317 0 485727.8899 599317.6119 0 0 726211.2355 0 0 0 541205.7001 0 0 1602139.723 607610.3885 484793.7126 580847.6629 0 376660.0424 544113.5541 627994.2825 200474.5262 0 513075.69 0 493976.7649 132418.6698 614462.0076 0 0 0 0 0 0 0 0 0 0 0 0 159593.2034 0 0 491989.0297 0 507566.2294 0 385487.887 0 1526271.226 0 449864.9036 428735.8014 0 0 0 0 590253.4684 0 459199.8151 463595.5857 0 0 0 0 726799.6298 681432.1895 746272.7467 302486.1814 422351.7899 352163.2411 340968.8746 292216.3968 0 0 0 0 0 0 369.0557_43.9 C04409;C12400;C18478;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;19-Hydroxy-8-O-methyltetrangulol;Oxyquinoline sulfate;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-H;M+Cl;M-H2O-H;M+Na-2H;M+Na-2H Multiple InChIKey=KACPVQQHDVBVFC-OIFXTYEKSA-N;NA;NA;NA;NA 369.0557 43.9 4;4;4;4;4 369.1527_41.5 12418876.11 21012472.03 16753415.55 16481686.77 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 16109808.64 16149002.97 22684259.45 16996677.89 19164116.94 19180635.62 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 16992866.33 17826245.9 15602876.07 16088708.95 16605110.86 17048630.6 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 15781724.91 15245643.78 15382623.94 17712898.34 15596451.78 16824107.88 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 16417758.35 16684281.7 19016265.37 14126874.93 369.1527_41.5 C11773 Epanolol M_[-0] Unique NA 369.1527 41.5 2 369.1632_42 4397334.03 7406905.014 6170846.109 5603313.894 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 6001666.593 5687358.477 7866942.53 5473918.691 7247702.478 7318614.045 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 5577721.841 6024480.613 4717055.31 5604068.902 4893346.993 5911485.744 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5264290.943 4891890.261 5168721.235 6063290.469 5404810.968 5691623.166 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 5355877.285 5869808.54 7066113.135 5032236.116 369.1632_42 C11773 Epanolol M_[-0] Unique NA 369.1632 42 2 369.1723_45.8 164739365.9 217702684.7 171271849.7 174495681.7 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 174923172.8 172211015 239573370.6 177921032.5 202616462.8 216812191.8 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 181769996.8 187730166.6 148872293.3 175702670.3 185299284.1 190372059.1 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 161783246.2 144949580.9 162907253.3 189152525.4 178825223.2 182502061.6 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 183161872 181555729.5 191683731.2 180042215.6 369.1723_45.8 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 369.1723 45.8 2;2 369.1804_68.3 0 601015.9444 370149.1038 0 0 0 682462.2059 1894136.401 4291625.026 0 0 0 695423.2726 0 1024744.461 0 477295.0069 478848.3825 388093.1208 1809518.173 0 0 0 2642054.558 0 0 0 0 159356.562 1974030.372 1602420.406 1060525.656 727131.0083 4550630.513 913664.479 2850570.795 3449603.79 571235.7937 0 705049.5373 0 686748.5301 408816.7269 2165383.415 0 0 366587.4713 0 640763.8937 265444.7244 544764.7618 450197.8322 0 0 293458.63 0 0 0 0 2027017.466 0 784994.7358 0 0 0 0 1642152.134 0 0 1476401.156 816904.0725 934732.7134 0 0 677425.1643 2249154.831 656241.9885 2582901.315 200483.6287 1729414.595 2633048.235 6226501.059 0 1031950.998 2111886.994 0 960893.9087 1482000.248 496686.0834 1199566.053 1048025.549 0 0 0 0 369246.4679 0 419412.2342 481226.7506 348520.8116 0 0 1921190.781 2701678.572 2682837.144 0 1285185.129 0 645245.4575 3871577.213 0 1191705.007 692014.3856 468810.2719 0 570085.1008 998470.3078 0 584133.1954 766779.4934 0 0 2743266.853 3955255.326 0 426298.9226 0 813985.2611 2954693.125 0 0 0 785658.9548 527347.0546 3388660.521 785161.5076 0 1027917.375 0 689585.705 0 0 243348.3554 0 392539.415 0 0 993384.1607 0 0 2521947.547 2205673.887 2075183.829 1877871.887 658372.0704 1022971.977 1243348.404 2342222.502 1987302.238 0 0 979552.3204 0 3194198.488 863851.4014 0 0 0 0 1316031.142 0 0 504047.9604 0 0 0 0 0 0 0 0 0 0 256590.1233 0 0 0 890487.1132 836528.4983 1213410.271 0 369.1804_68.3 C09039;C17557 Aspidodasycarpine;Lonicerin M-H;M-H Multiple NA;NA 369.1804 68.3 3;3 369.1928_224 0 0 0 0 0 0 107959.6709 119871.6895 71051.27601 0 0 0 0 0 180757.1593 0 177845.8861 138014.8292 0 0 0 0 178760.5526 128517.4827 0 0 141669.9362 66154.78506 0 110506.5011 92021.45883 102154.9197 126638.0862 26702.4072 116130.4544 182629.2004 150340.4052 0 0 0 254286.3808 113808.5539 0 72875.38913 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11761.76302 129185.3687 113483.98 0 258476.8161 0 0 0 103454.642 0 0 152533.8673 179791.407 0 187911.743 159992.7972 0 191995.0866 0 134063.0658 138400.3694 150316.5052 169614.1338 57262.78919 0 0 118241.7747 165742.8399 100475.3999 99512.01728 98395.42597 120994.8121 168762.0495 0 0 143544.5163 0 0 0 0 0 0 41810.57784 0 142557.7299 144009.7646 74116.1511 0 168160.5177 0 0 94114.91408 108983.5104 77373.80847 157965.5009 0 171252.0578 194098.9943 115337.1042 228836.6628 178488.6795 106138.7911 0 137820.404 186686.8346 97100.31494 0 91195.14367 123849.2806 186777.2728 0 0 0 0 215963.358 0 71647.31534 161092.5254 78259.03462 0 74244.89985 0 165964.2525 57193.54116 0 0 0 0 0 0 0 0 105433.256 124208.9042 105986.0177 0 129083.6853 0 125819.3107 0 157128.8347 123367.4977 106973.807 0 0 127320.2244 0 124158.8672 126308.3978 108403.6878 122228.9107 0 0 0 0 113084.2076 0 0 124456.1458 118692.4722 0 132683.0134 132965.0848 112205.3224 121399.4739 111110.9838 0 117196.3659 132973.0318 0 0 0 0 369.1928_224 C17452;C17975 Rehmaionoside C;Fortimicin AP M-H2O-H;M+Cl Multiple NA;NA 369.1928 224 4;4 369.2029_218.1 0 1006103.958 1262335.218 993204.5632 0 0 0 0 293232.0833 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292616.635 0 0 0 0 0 0 0 0 0 1313270.53 0 0 873593.8773 574398.111 846525.2342 409556.3091 448138.8779 525660.0488 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 344357.9476 0 316944.3084 0 0 0 0 0 0 319129.8546 0 0 0 0 0 1814417.463 1499706.499 716979.3519 903522.8237 976235.5339 830837.467 0 0 0 435105.4236 279066.1923 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350628.2005 0 0 0 0 0 0 0 0 0 0 423775.3577 0 0 0 152818.2365 0 0 0 1699777.309 1416027.219 1162345.316 819554.3524 956567.4536 983635.782 0 0 0 0 172158.7742 0 0 0 0 0 0 0 0 0 0 0 0 0 151589.5085 0 0 0 0 0 0 0 0 0 0 0 0 0 370619.7898 0 0 156149.2177 0 0 0 1685634.036 1363830.2 1332133.562 420487.1647 369.2029_218.1 C05475;C05478;C05487;C10356;C10858;C12449;C14598;C15685;C20673 11beta21-Dihydroxy-5beta-pregnane-320-dione;5beta-Pregnane-11beta21-diol-320-dione;3alpha21-Dihydroxy-5beta-pregnane-1120-dione;5beta-Pregnane-3alpha21-diol-1120-dione;17alpha21-Dihydroxypregnenolone;Otonecine;(1R4beta7abeta)-2357a-Tetrahydro-17a-dihydroxy-7-(hydroxymethyl)-4-methyl-1H-pyrrolizin-4-ium;Ecgonine;Pseudoecgonine;3alpha17alpha-Dihydroxy-5beta-pregnane-1120-dione;17alpha-Hydroxy-11-ketopregnanolone;Protomycinolide IV;N-Isovaleryl-L-homoserine lactone M+Na-2H;M+Na-2H;M+Na-2H;2M-H;2M-H;2M-H;M+Na-2H;M+Na-2H;2M-H Multiple NA;InChIKey=XWYBFXIUISNTQG-XPYNSANSSA-N;InChIKey=JNHJGXQUDOYJAK-IYRCEVNGSA-N;NA;InChIKey=PHMBVCPLDPDESM-RLXKETGRSA-N;InChIKey=PHMBVCPLDPDESM-GHNGIAPOSA-N;NA;NA;NA 369.2029 218.1 4;4;4;4;4;4;4;4;4 369.2081_145.6 0 731505.0518 597335.1843 598811.5168 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169687.9273 0 0 0 0 0 0 0 0 0 0 0 0 0 0 539192.5458 0 865415.843 409114.5924 679254.1474 747194.3596 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112908.7149 0 0 0 0 0 0 0 0 0 738103.2553 735922.272 0 336467.2047 590207.7545 529428.4125 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393205.9337 0 0 0 0 0 0 0 0 0 0 172998.5256 0 0 0 0 0 0 0 533730.7183 518171.2017 505704.0167 795204.5513 0 801004.0047 0 0 0 0 0 0 151916.5667 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211665.3837 0 0 0 0 0 0 149736.5911 0 0 216090.8565 0 157541.7563 0 763791.0753 678146.6112 950951.0389 0 369.2081_145.6 C18488 Spiromesifen M-H Unique NA 369.2081 145.6 3 369.2266_63.4 0 15186217.86 8580281.35 8364322.788 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 0 0 0 8739230.474 8481914.736 16758989.32 15810539.11 8876346.057 9289747.949 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 7850064.011 8207045.925 14077324.19 14322006.72 8618176.119 8857341.157 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 7971874.473 7524493.711 13804375.9 14284418.12 9564450.225 9879656.203 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 9700530.88 9588574.868 14692760.11 0 369.2266_63.4 C05961;C05963 6-Keto-prostaglandin F1alpha;6-Keto-prostaglandin F1a;6-Keto-PGF1alpha;6-Keto-PGF1a;Thromboxane B2;TXB2 M-H;M-H Multiple InChIKey=KFGOFTHODYBSGM-ZUNNJUQCSA-N;InChIKey=XNRNNGPBEPRNAR-JQBLCGNGSA-N 369.2266 63.4 2;2 369.2418_208.4 0 0 0 0 0 0 494779.6017 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361470.0033 0 0 12611.06391 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136534.879 0 87371.42935 0 0 0 0 276150.1824 383129.526 544781.7451 148351.8556 0 0 0 71303.25364 0 0 0 0 0 0 89943.94061 0 189600.1891 0 0 0 0 0 0 0 0 0 0 0 0 40115.81634 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227139.7455 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76494.87584 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 91064.61413 0 0 0 0 0 0 0 0 0 0 0 0 0 0 525089.4188 0 0 0 0 0 369.2418_208.4 - - - - - 369.2418 208.4 4 369.2468_235.2 0 0 0 0 0 0 1210338.105 1357964.814 1410659.607 1685803.97 1809725.19 1487619.797 1366164.403 1229037.47 1581060.942 1541529.756 1441706.551 1619544.691 1873706.206 1408222.662 1040245.433 2182443.03 1312640.361 1322337.333 954080.3233 793232.2422 1860480.658 2093839.583 1405158.647 1040170.965 1515824.045 1512348.363 1822623.98 1703744.029 1468735.652 1160553.17 1343892.617 1985225.561 1396809.772 2504053.587 2135931.249 1981084.182 1937992.754 1681603.781 595167.4285 1184693.64 0 0 0 0 0 0 0 957212.825 1364937.828 960310.9256 1182171.445 1280268.794 1512199.323 1568753.632 1562677.984 894127.4647 1135539.608 2449268.131 2440080.539 1546913.258 1506500.051 1752726.594 1795638.117 1757330.728 1932473.201 1188809.906 1240750.971 857166.131 1865438.511 1789412.829 2137856.892 1451885.449 1216872.064 1620394.717 2071473.328 2017098.78 1385771.376 1578771.075 1332225.628 1491189.851 1849430.227 1923622.036 1890876.193 1098438.797 1122413.726 1459885.035 842579.9489 940642.9544 765967.2731 327881.3752 0 0 745577.7147 811497.1271 1111839.708 1291958.259 1227754.121 1833415.019 1281614.489 1258426.394 1376852.679 1181680.042 1942930.587 1285683.551 880947.0486 943380.7025 1298738.085 2067272.202 2066806.863 1912451.033 1411107.757 1376280.692 1036779.482 1171082.17 1540241.304 1293275.406 1389923.33 1455427.812 2285572.581 1381719.367 1877801.257 1394537.974 1749824.715 1478764.733 1765260.812 1916147 1110739.285 1392513.045 1492004.443 1842852.457 2597519.669 1903139.789 1294436.525 1373181.402 1694430.818 1632795.134 1500733.413 0 874732.0082 1043568.255 0 705836.1394 1491955.254 1613187.596 1093042.322 1626456.946 1937237.296 1206590.308 1240755.189 1604041.397 2422922.322 1415237.953 1371642.901 1825135.561 1394288.447 986749.2819 1539761.019 2294472.817 1121560.434 1379487.683 1222015.692 1839649.353 2076197.988 1240132.069 1224793.046 1211331.782 1591768.799 2193897.913 1598224.305 1417314.522 1529450.442 1258082.32 2126120.504 1799707.862 1307021.276 1118141.367 1008846.974 2060860.765 1306717.513 1331890.026 2353233.269 1372965.008 407004.8313 498308.7918 743015.7186 369.2468_235.2 - - - - - 369.2468 235.2 4 369.2985_289.3 1084868.455 2406015.846 968131.5624 1520906.63 2365348.703 2889289.057 1954333.146 2235099.903 2183273.678 2100827.041 2144913.2 1781281.054 2908401.585 2095537.07 1574275.97 1746820.755 1852284.103 1389847.884 1608849.082 2464878.173 1955992.842 1946232.973 1893689.36 1614413.668 3108199.345 3673895.406 1521043.231 1423763.194 3022250.319 1192277.653 1934413.498 1328236.589 3341355.18 2013323.36 1407497.138 2387168.276 2605263.436 1589713.944 367667.8513 525520.6658 1127156.197 1055691.768 809658.511 483912.2752 1392432.224 1549882.42 1668145.234 520342.212 1282017.814 1708682.419 2021136.874 2031743.346 1473076.203 1543888.954 907660.3343 917563.0768 1295484.264 801514.0982 1557381.473 1330390.44 1049894.139 1024433.818 965505.7661 0 891348.6716 1483008.348 1560720.007 1442229.719 846893.9941 836298.7904 2313571.751 1305274.149 2246064.08 2065792.441 972763.8451 2748893.807 1295102.204 1335506.52 2491702.446 2051779.123 2349227.962 1776185.511 2789693.915 2317656.445 1528582.267 2811483.998 1512663.58 1813572.964 1976078.824 2779832.548 2219677.308 2016515.184 2422519.347 2112172.031 2332831.788 2089209.711 2202531.1 1332251.52 1554738.776 1794838.326 568179.3721 507873.3298 1018653.149 1988930.315 1888518.711 0 1869179.127 2890196.141 2279097.537 2007163.536 2045814.11 1416501.861 2167159.957 1958553.932 2595184.016 2514279.159 2724425.075 1886990.477 2388752.225 2156065.09 1149959.347 999506.684 1577438.801 1992429.327 1158884.158 2303298.521 2496656.968 2332035.815 2357480.193 0 1814830.51 1423908.557 2026602.978 2379455.914 2648417.91 1996516.493 1787544.906 2393851.835 2710776.334 1505000.374 1025184.872 776972.3575 1338671.947 1622106.408 2489792.236 1334260.03 1956445.825 1684614.388 1077854.636 1132349.972 2511666.094 1912763.745 2227000.064 2474564.474 2161749.479 2610062.509 2833095.918 3192567.755 2347443.614 2120362.422 2209297.142 1664316.693 1703151.398 2509850.213 1724683.872 1915591.061 2364707.004 2258298.327 1750577.423 510127.8903 0 0 2411769.647 1572698.272 1562995.345 824706.124 1980595.303 2073606.428 1729260.627 2063551.876 1634589.502 2505312.811 1222101.916 1924623.19 1647774.954 1123974.841 1497211.189 1440285.138 1222062.562 1020012.212 977656.6502 369.2985_289.3 C14240;C19625 Di(2-ethylhexyl) adipate;Dioctyl adipate;Diethylhexyl adipate;Docosanedioate M-H;M-H Multiple InChIKey=SAOKZLXYCUGLFA-UHFFFAOYNA-N;NA 369.2985 289.3 3;3 369.7415_35.7 1738214.292 0 0 0 1088371.156 923960.7381 368741.5107 574645.8052 1349496.109 545698.8905 1007349.771 473083.2457 1110234.985 759385.7088 951489.5624 1147847.367 1028518.325 483361.8391 1581345.245 426187.9435 1703741.693 1207898.756 370435.6612 515898.1751 1564145.295 1562376.845 1138119.933 1589485.174 643043.0474 498288.6179 758746.4792 821123.8827 1408618.438 1466811.066 964209.1417 1267904.669 331499.0232 991943.2496 329852.2705 873346.3113 925021.1033 1194456.041 1713848.629 1214349.018 1410363.829 1120533.114 0 0 0 0 0 0 642729.3934 670298.3421 1166164.601 628789.822 749886.3111 761177.6447 779867.2865 734414.0419 971012.8294 616808.1282 1297676.214 1787656.807 907764.4252 587261.2463 645737.7417 732929.4778 1832830.163 797407.0708 652562.0124 1088219.413 565721.9188 589414.7779 1245207.502 2644410.756 951331.1012 747611.9998 591628.9222 1087883.369 708726.3137 968235.7897 1077885.848 1063992.628 1169205.929 923419.4236 1006511.784 1025296.802 695181.1701 704015.9089 430470.1486 1549322.982 1630714.177 1703357.987 0 0 0 0 0 0 433491.4182 437981.3309 782723.1296 1158738.906 1003601.854 735108.1767 848864.9875 721489.6015 944019.5782 1143968.488 1530590.238 629242.7097 1147510.388 1099908.884 755936.9727 809029.9002 758208.9768 1006433.939 807869.092 715999.6721 441486.1707 825688.2746 872625.9897 608273.744 1197028.839 2879334.877 574891.2439 2007351.851 1986421.738 1580673.851 892822.0795 817455.921 1362086.856 814673.4483 1933281.589 646272.2798 806240.2545 655026.4591 627971.9177 657379.4567 1395944.857 1335737.048 0 0 0 0 0 0 392427.4385 544516.6445 954516.6479 345514.5646 830826.0934 396623.8277 717489.2763 1087479.107 827339.8043 543618.6323 843291.5601 1213366.062 811309.6731 1734689.673 566653.7621 922143.5134 916510.5566 1442468.704 659611.0851 423530.5137 420173.5912 1107391.811 1611232.041 888992.9201 541581.5013 1605045.421 1063729.156 883098.0824 1429612.305 863631.709 1047091.379 1093625.754 982833.1469 986897.6513 1042161.755 2542933.998 1163657.169 1313121.9 1334913.411 0 0 0 2245553.473 369.7415_35.7 - - - - - 369.7415 35.7 4 369.8502_32 1810882.79 0 0 0 0 0 2154909.101 2191776.3 917913.1957 1835648.909 940065.282 0 2639431.759 2242438.426 2958253.845 2786195.649 2117047.877 2293488.775 2444328.527 2155212.658 2619269.036 206353.1477 2362063.367 2075996.191 0 0 2673117.685 2824090.018 2539681.737 1516417.268 1833387.494 1550146.512 2819929.159 1690202.948 1979128.479 2447409.381 1496739.906 292655.1189 1735257.972 1884499.868 2137919.775 733858.4407 819486.1881 1149048.436 0 0 558384.3293 629745.4071 0 0 0 0 1591180.979 855263.1585 2762219.747 1744401.42 2801011.912 2722532.12 1710719.595 1806983.142 1589881.525 1543553.909 1000307.055 2892128.096 2227405.722 1766156.816 1365201.871 3157461.622 1856744.508 2647497.971 1037954.765 1441448.383 1533210.84 1152394.551 654254.1264 2711064.547 1588376.43 1486135.856 2601242.867 2573651.632 2333561.538 1383945.158 2277297.149 2637385.482 719632.3403 2739399.313 1533960.127 1113946.528 1587893.403 2785675.903 2592301.689 2184704.453 2060622.544 2069916.88 0 0 0 2274501.877 458689.794 943097.7389 1472414.568 1257274.404 1768785.295 1479257.421 2396842.515 2134579.798 2346263.562 2126937.214 2911819.132 1583280.671 1477540.712 1273813.963 1420848.025 2072280.662 1969164.23 756440.4823 2338919.42 1728816.028 2639174.891 2764397.028 2229662.94 1285936.51 2605484.234 1601659.346 2969985.044 2988117.737 2597921.257 2554481.933 1363529.476 4031367.136 2127479.473 1980926.382 957670.1104 1149168.392 0 1166642.914 1789313.519 2495620.544 627002.1836 2476581.533 907178.7584 2485813.588 649590.5252 0 1315545.571 832501.5266 882835.9387 937025.6004 1963095.018 907343.8169 1943387.036 1259855.171 2046596.362 2703773.148 2816641.493 3133035.626 1445791.364 2724048.76 2603640.084 2193807.185 803779.4215 1029951.305 885754.0587 1575128.777 836190.2154 2923590.92 2808812.237 1882070.439 1986100.543 2444992.491 4450379.775 1275338.404 2043981.599 1776592.098 1510930.59 0 1164406.252 2432603.41 739081.7019 3159211.517 0 2331406.792 1513310.093 1555246.417 2250163.038 1275464.377 1251054.812 939296.7191 1004928.261 803499.2146 1209822.913 369.8502_32 - - - - - 369.8502 32 4 369.8538_126 0 0 0 0 0 0 0 0 49752.81175 24638.16485 69094.1034 0 0 131429.2274 0 48660.6717 0 0 89479.10316 96837.52788 0 30980.59528 0 0 0 0 43972.05718 0 102074.0959 98744.93877 47093.49513 163529.1041 73695.67498 66674.65938 104543.0481 0 133974.8635 97035.82974 0 119520.3537 29557.10011 92705.47697 144673.4771 77066.80644 0 0 0 0 0 0 0 0 0 0 138281.2096 0 149226.3045 105683.0073 195572.119 0 0 0 0 0 0 0 0 0 0 152855.4408 0 0 0 0 0 0 64070.60091 0 0 0 0 17157.43672 0 0 0 0 0 0 0 0 60806.59688 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140410.5963 0 0 0 0 70807.79506 0 50620.7395 0 0 0 0 0 0 0 0 0 0 88759.07396 0 0 0 0 0 0 0 0 158114.626 0 0 0 0 0 0 34515.46357 0 0 0 0 0 0 0 0 84453.81645 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.8538_126 - - - - - 369.8538 126 4 369.8618_153.8 350633.1147 375789.8494 0 0 0 0 0 0 0 408953.5108 0 0 0 0 0 107055.3315 0 145424.1794 316932.2557 0 0 176910.4796 0 132420.5964 0 0 301317.3981 0 123706.3508 221566.8011 163012.9705 138091.7749 118538.5209 125063.2876 150614.6336 0 0 190951.8027 0 0 0 164649.1167 125246.3872 0 0 0 117783.4979 0 0 178806.2716 60370.9683 0 0 334604.3678 284453.9893 127849.5618 192331.4265 357531.6156 342176.5232 171515.3249 183736.1643 332375.6766 0 0 244100.1284 272480.3937 212168.8753 325591.0387 203765.9139 119202.5199 178533.0546 220171.4181 186082.7333 245251.9352 170062.1637 0 381189.4399 183708.3598 0 263030.5169 182040.9206 273164.5183 224372.5658 0 162194.3146 129936.3998 143001.8643 207980.8806 0 298603.1643 282738.7662 0 309200.6855 270772.9958 0 0 124172.3713 196723.9182 0 0 349907.2899 235233.3932 276701.3418 257459.5212 343899.589 170089.9397 124891.6908 217027.2732 266619.4491 276037.5473 73534.93204 191936.6128 198904.6936 259178.9788 199162.6961 170477.1112 0 145231.7835 169151.5353 210130.3192 328228.3688 259630.9025 186990.9495 219840.138 240288.7662 287408.2783 388967.1591 196852.2484 0 60379.82347 0 220069.6227 238663.753 445161.2134 0 239801.6145 170731.4232 278585.5318 0 0 107051.2701 0 0 0 0 0 0 0 254136.6956 251037.6192 0 129942.991 277905.7472 255943.3859 284859.8955 121559.8347 330861.3969 0 383523.4515 146572.9973 159900.5719 0 256777.4735 0 0 256171.6675 372964.5997 334850.5664 0 0 0 128684.9969 204899.8115 0 0 0 0 0 182726.6801 0 0 0 198658.9051 95229.35952 0 0 340271.2682 0 0 0 0 369.8618_153.8 - - - - - 369.8618 153.8 4 369.8666_149.4 1180401.207 736525.8399 0 0 689432.4929 789175.703 947046.7272 644017.7954 545189.1764 1180173.309 1000248.943 0 960043.517 654298.9992 380442.8258 695026.1922 886016.2107 975148.3644 507545.8048 1043631.149 590090.5034 934054.7352 706001.8856 527207.4151 0 793455.6896 935506.6861 581834.5942 913568.4935 704275.8572 841946.7118 463681.4142 1168064.122 1146911.578 897710.9826 667280.7957 895971.1604 806401.8021 1282703.473 1019235.855 1415551.883 1103184.526 519040.8659 829878.307 625474.685 741669.7404 530138.9046 503228.3349 0 225428.1936 164718.4591 259856.527 836670.7907 896578.4311 737736.6934 969507.4652 762998.6293 957464.6996 972009.3396 905473.0689 1111541.486 1062006.131 690855.5741 1340129.885 1707095.635 1790853.305 1404082.058 1027884.534 1109974.289 1059710.091 989519.5303 960215.9923 1122956.86 925662.2173 937672.0201 813589.5253 782741.1321 945031.5083 909281.1847 835195.5236 925250.5489 839913.2287 802486.9312 839589.461 936709.1409 702420.3795 1017061.758 928248.6961 0 820428.2017 1063625.702 1120163.997 947015.8672 926789.1779 229235.76 268736.6977 0 228656.0679 276158.6086 355894.4315 1012715.782 1121255.445 606695.4157 1010737.874 768958.5795 927024.5734 1061103.913 985895.3092 856790.5891 680997.2793 726430.8287 1169085.817 676009.5262 774614.2774 1060937.097 1008828.876 1232113.81 819978.9173 1053349.204 1063029.968 1836426.105 1971994.674 1133487.567 915935.4278 852054.2533 866061.649 1082619.547 969970.7278 627947.1808 783170.998 918786.3035 971889.6192 785988.1012 1223941.55 1008802.267 1133972.663 1086650.242 1120984.583 943302.0602 0 1156431.027 1183307.788 391048.5223 250079.0833 229670.2659 247359.2401 78449.37299 255098.5934 1091222.816 1218642.918 724566.8391 1322280.5 1063011.563 1239905.303 981081.6894 1003800.382 317429.6796 652780.1996 1118075.521 1136460.358 936750.4064 863022.2632 799963.3833 828307.9452 450811.2047 648990.8685 1059600.3 1143188.967 1333834.645 878349.4062 995548.2103 1027412.604 1547815.359 408863.8664 933008.6341 933859.1679 724343.697 800781.4907 1222374.602 1083211.801 735513.5288 760695.4307 741552.7752 1025245.556 745920.9786 449156.4949 1408259.117 476170.8517 221068.3535 320850.0698 684588.3869 369.8666_149.4 - - - - - 369.8666 149.4 4 369.8989_79.5 178135.5146 916424.0408 346240.5782 300243.2546 0 109625.4666 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90607.00754 0 99118.9941 169648.207 1084323.154 987776.6696 584910.7408 914252.3002 0 101934.93 0 0 195942.2427 0 0 515439.7538 0 0 0 0 134014.1114 66563.62211 0 0 337554.2803 105621.5407 105294.4485 0 0 119499.6564 0 0 0 0 0 0 0 0 0 0 23682.83941 0 0 30090.73981 0 0 76610.0561 0 0 0 287651.9319 503827.1401 1079367.531 1061964.552 446301.8959 699345.3331 80721.00148 137549.8731 64472.90634 110877.1354 30365.44802 45567.61046 30885.71439 86509.97729 66436.83399 67432.09005 77034.48332 81216.96798 39657.96608 188421.3314 30760.47662 0 0 31916.27794 121740.4217 341805.8252 99689.0201 161695.6325 106349.2603 46026.60793 169036.6844 54334.25449 91129.44416 29903.75056 32503.42086 31437.7575 0 66784.09362 52374.06528 162411.7516 0 86325.33985 851705.9095 72481.89301 54657.42194 0 118532.0086 87186.42741 567753.2501 769605.5924 1069907.492 1170137.22 157426.2907 593058.5307 116917.6522 55092.19193 0 0 95872.80385 60323.79342 91744.78957 120740.9734 92677.67164 150964.6648 68720.47235 68300.59398 88421.29539 42556.5428 35449.10956 123674.1998 85791.57767 32153.44935 140077.2899 86251.43035 93482.93201 94288.93265 79612.14075 60316.68687 77547.39335 65631.79026 121383.5235 154889.1061 78063.21007 62653.25962 173054.9155 85113.49484 87787.33237 197661.7714 141381.9331 67721.70668 30799.94865 125222.5383 170655.5683 856557.076 1416248.419 1059696.774 298782.7238 369.8989_79.5 C14322 Chlorpyrifos;Chlorpyriphos M+Na-2H Unique InChIKey=SBPBAQFWLVIOKP-UHFFFAOYSA-N 369.8989 79.5 4 369.9774_68.5 180146.387 118814.25 0 0 0 0 183904.7983 136497.0718 146534.7898 149228.6944 132183.4187 0 118584.2521 115970.4948 127500.8153 106106.9213 126276.5815 110241.2079 118789.956 144884.6171 127436.3341 0 185429.1874 149401.4767 0 103948.0514 220781.8893 0 134989.2572 136725.0263 120018.0496 126340.8356 1016692.664 136946.3965 94587.95314 126011.1644 174913.0828 153823.6579 148887.8979 183428.6822 181848.8939 178608.2617 171609.3317 175407.1356 126971.5703 0 0 0 0 0 0 0 0 0 171653.5364 159006.1589 165632.2955 133446.4193 80664.54278 251261.5959 228775.6771 129519.1655 242851.5345 141230.2643 94289.62191 119522.8518 112907.3755 142876.2143 163869.6914 140020.4728 215597.1121 193845.231 0 0 243383.3311 264988.4047 178828.8307 201166.7236 206364.6849 204104.0926 241320.1066 245921.7003 155443.1827 238269.4339 152293.2169 272268.4745 486416.1952 351197.3207 237488.4909 192076.2307 107552.8601 108941.7446 0 0 0 0 0 122442.9857 0 99717.37988 99382.58771 109062.1386 154435.3044 108293.4483 127804.6158 119105.9037 331715.0372 112693.751 79068.81721 173530.227 0 136353.4301 121280.3495 114898.8576 125871.431 130949.9898 114174.6102 0 128783.9061 103711.3483 99645.83779 105555.028 445203.0794 92390.66536 239077.7956 133734.866 146836.0486 151654.1447 155540.0257 144632.8002 115993.0489 138214.4534 130693.5532 131998.9639 356083.3236 195886.3536 243783.3135 263781.0291 209302.817 198278.8324 0 50933.73174 146288.7982 60595.62939 179371.9013 70418.04963 58403.31617 73607.89249 53070.77759 44816.46582 164360.6437 123983.1158 112360.248 96772.18318 95518.86442 120283.1959 93535.33506 66379.5522 59517.94611 59658.49653 437540.3868 208135.5823 196335.3976 238613.6139 227804.2632 121227.4899 128786.0306 50512.9462 65546.72119 102534.7502 101595.1102 104737.9477 142652.1202 266193.6077 114109.6819 256824.666 72455.09985 380395.939 518700.3395 313102.0759 184108.9078 171322.0778 182485.1316 221383.157 190788.7756 0 17858.94282 80078.79635 170612.3448 192975.4515 409982.2667 369.9774_68.5 - - - - - 369.9774 68.5 4 370.1557_40.6 3505924.878 4884052.06 3565125.926 3828080.916 2935746.137 1984325.452 0 0 0 0 0 0 0 0 9004939.614 0 421813.0749 0 0 0 0 0 4966058.714 0 6071220.406 1127553.434 0 0 0 0 0 0 0 292279.6266 0 0 0 0 0 0 0 0 0 0 3101717.482 1910923.808 3593704.655 3549806.083 5471570.433 2889870.798 4989042.54 6686858.586 1291103.226 5704386.603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2486778.894 0 6587694.653 6316711.318 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6001230.658 2271588.934 3663647.565 0 1906977.239 872902.3486 4681393.76 6127959.79 2521194.297 2815395.203 2627793.629 2842534.095 5110863.726 3993753.006 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3384157.518 8649857.785 0 0 0 0 0 0 0 0 0 0 0 3021105.191 913557.9297 0 0 1648159.468 0 512564.8302 5947960.463 5904494.251 2600829.203 2552931.477 2550003.983 3042719.676 2910297.028 3154932.575 4242340.682 3061644.174 3106007.774 0 0 0 8498564.618 0 0 2830877.357 0 0 4424890.363 0 0 0 0 6614591.522 0 0 4445766.712 3104529.402 0 0 0 0 0 6363933.494 0 0 0 0 0 0 0 0 0 8567595.949 0 2820975.37 2603388.265 3551355.228 2934788.285 370.1557_40.6 C10157;C13906;C15734 Lobelanine;Balofloxacin;Patellamide A M+Cl;M-H2O-H;M-2H Multiple NA;NA;NA 370.1557 40.6 4;4;4 370.1757_44.8 30296628.63 44299332.9 32943584.86 33038031.62 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 32910368.78 33947636.03 48102197.02 37266734.34 40831388.77 41091473.6 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 36989650.92 36573779.29 34351188.06 35259682.08 35695969.59 35755399.55 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 33603251.71 31983009.91 32656113.58 37883960.29 32732514.67 35021712.62 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 34805810.61 36423339.45 39309100.65 39277618.53 370.1757_44.8 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_[-0];M_[-0] Multiple NA;NA 370.1757 44.8 2;2 370.2299_61.7 0 2878989.324 1582141.279 1545364.373 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 1690933.294 1486142.555 3291985.622 2899395.146 1366025.119 1499154.923 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 1434667.679 1692161.2 2823824.626 2817122.799 1422024.812 1842750.193 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 1368633.693 1328767.097 2715577.232 2774259.089 1553944.574 1582907.492 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 1602930.984 1630935.289 2853791.629 0 370.2299_61.7 C05961;C05963 6-Keto-prostaglandin F1alpha;6-Keto-prostaglandin F1a;6-Keto-PGF1alpha;6-Keto-PGF1a;Thromboxane B2;TXB2 M_[-0];M_[-0] Multiple InChIKey=KFGOFTHODYBSGM-ZUNNJUQCSA-N;InChIKey=XNRNNGPBEPRNAR-JQBLCGNGSA-N 370.2299 61.7 2;2 370.2942_197.4 130107.1586 486997.9909 79738.4882 58032.08417 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148718.7729 0 0 0 0 251801.7064 0 0 739590.2175 0 0 0 0 0 247337.4722 0 0 126956.5982 0 607913.6833 2898691.438 0 58857.94081 0 0 89587.4197 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 48915.9875 34099.21004 0 421850.2455 269602.538 273759.6789 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 0 0 0 0 0 0 1436488.333 276841.4745 422197.6042 588923.5555 629850.4805 496158.6521 0 0 0 0 0 0 0 0 0 540744.8381 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399168.4507 464800.4307 589470.5824 370.2942_197.4 - - - - - 370.2942 197.4 4 370.739_35.4 371630.2056 0 0 0 124083.0267 107900.2543 0 51863.23653 118781.3103 0 95172.81663 80700.41857 100023.512 87981.25232 60011.40929 98296.54576 241240.2788 41622.13954 54527.64871 52966.36837 0 95742.31823 0 88521.42587 77361.46131 114278.1114 49711.30568 59339.43479 124326.765 0 32624.50502 52627.51842 0 78135.44132 71328.76381 0 0 0 31729.94116 0 0 80386.33973 46332.85487 105545.8314 99557.30125 89828.21822 0 0 0 0 0 0 41147.08099 36457.20166 0 0 0 51218.33196 0 0 0 0 0 116655.4394 85660.96933 0 0 0 106284.2939 0 99892.3273 0 38118.39422 0 117425.623 70578.87754 0 0 0 57391.57384 0 0 60068.73136 79449.31122 118083.0364 0 125481.8803 76340.07427 0 0 0 0 67141.03717 101681.7805 0 0 0 0 0 0 0 0 0 0 0 0 0 108218.9334 0 176918.5181 386301.0119 0 157349.8692 0 235431.875 0 0 289518.9 182277.0501 249065.3011 0 0 0 476418.5406 78856.24954 83331.67303 0 0 336532.9648 157507.3937 0 0 0 0 205543.7497 0 88916.24198 0 71037.74513 0 39987.06706 0 0 0 0 0 0 0 0 0 165797.5394 0 31047.45975 0 79910.22333 0 0 0 0 0 87113.96697 70172.23644 0 0 0 39827.29599 0 0 0 0 105018.9084 40363.88371 0 71585.81518 113767.7989 0 60347.25111 0 0 0 0 0 101604.3655 107471.2136 0 61074.76829 67688.98556 0 0 0 156366.6746 370.739_35.4 C09609 Pilocereine M-2H Unique NA 370.739 35.4 4 370.7435_37.5 4033461.347 0 0 337920.2574 2334107.483 2324145.951 1724875.198 1784191.13 2314546.147 1984612.772 2218516.222 1549902.588 1773105.658 1895651.932 1693307.305 2003590.561 1617461.294 1228154.541 2637447.545 1474538.973 1846129.587 2669499.483 1031558.526 1842390.268 2619181.118 2584349.703 1588749.016 1936987.849 1704107.737 1569388.335 1740780.5 1996169.919 2034789.58 2726387.77 2128761.56 2027070.98 1193657.092 1768789.938 1367009.349 1932488.517 1891598.162 2191362.727 2682613.489 2481288.077 2397201.215 2480252.645 937284.0533 356333.4648 0 898745.1401 829454.4641 4539037.623 1264347.488 1329253.013 2821130.617 1693397.577 1678099.81 1670139.388 1987068.391 1515215.158 1519309.729 1852153.066 2977089.783 2843203.29 2174517.214 1326730.584 1723564.974 1831900.383 2263312.96 1952644.04 1627319.151 2231838.361 1196455.99 1180550.61 2249167.745 3124296.554 2078530.227 1303176.524 1719994.993 2190468.989 1672576.758 1899331.185 1909283.341 2026139.984 2117836.238 1849764.125 1726876.119 2239168.38 1546721.908 1861351.912 1514752.428 2059761.781 2644414.12 2091930.679 2466478.124 1342685.005 1027172.07 1492659.174 1921686.791 2113381.685 1186189.201 1223134.756 1926656.295 2252581.39 2061575.718 1787072.111 1723997.114 1901348.755 1987403.754 2131940.656 2861541.923 1440721.173 2151571.392 2267405.969 1474633.181 1631755.899 1573613.927 1946956.239 1709844.648 1927118.252 1001917.25 1024404.627 1659005.53 1683512.151 2354268.343 3922602.08 1560823.442 3425838.255 3204284.693 2482288.762 1813699.343 1584777.718 2135408.075 1055468.386 2616078.312 1606050.966 1592897.63 1593620.426 1894418.437 1867069.7 1839735.168 1891763.236 1333462.655 2417642.434 1530186.775 1200358.017 0 1241675.643 1182312.401 1178162.101 2283389.98 1313045.926 1778924.736 1292950.84 1854721.795 2013339.67 1517325.728 1473131.833 1550204.984 2132235.598 2087026.527 2635098.604 1678671.983 1946393.536 1698040.926 2510465.882 1389873.156 1098719.331 1199920.157 1930729.911 2308314.65 1875888.289 1113655.314 2494316.036 2049598.472 1924673.344 2285533.921 1815323.744 2324805.075 1887834.601 2132278.334 1686060.875 1990257.537 3326097.189 2138589.82 2290359.756 2128485.67 1433604.449 1845538.351 2694904.766 4130229.791 370.7435_37.5 C20096 Pseudoargiopinin I M-2H Unique NA 370.7435 37.5 4 370.8208_28.6 10331318.89 19045714.4 19017112.83 18570287.55 6403152.116 5715336.692 7832066.544 7971900.612 6123945.179 7240494.636 7150515.588 5882355.48 5647525.645 6467271.999 6590591.994 7166401.238 5385610.232 6206912.115 7788642.902 5869623.241 6247540.325 6721875.991 6487144.984 6790644.576 6000471.452 6517529.235 6322425.918 6188705.095 7342582.833 7026485.284 6583612.197 7133579.22 4981494.831 5758782.61 7688334.558 4286496.934 3076231.459 6696550.5 7803006.908 8586884.504 7993478.78 7749474.529 7537145.261 6895226.073 6151267.318 6798518.535 19667900.22 20950556.73 19975393.11 19366894.46 20077515.97 20312166.16 6261310.339 6164775.352 6830102.227 7432281.517 7834193.629 8065155.992 7233154.39 5233651.933 6840403.763 7112170.931 7661712.588 7529260.605 7003917.593 6792796.698 6780301.253 6725721.56 6789650.615 8192672.355 6823745.752 7676382.075 6140844.717 6379155.46 7138959.774 6163593.214 7711545.884 5741822.799 5619588.179 5872884.903 7164621.024 7824503.868 4181822.154 5979360.152 7099754.273 5212524.625 6409106.884 7140766.819 7297871.986 5594217.16 7195920.578 6584211.794 7242624.626 6440323.274 20528058.37 18874599.8 19991628.98 18103070.21 21129175.79 20830466.76 6798775.456 6397413.938 6116237.498 6679139.845 5587574.738 7343051.805 6818512.471 8112471.283 6040616.275 4762418.773 7561350.399 5769604.649 7487789.336 5049865.43 6534514.831 7838796.186 6863150.878 8035732.141 7353252.858 7932040.076 6599549.13 6701305.288 5259300.401 6274699.304 5559442.115 5980065.386 7129127.555 7630046.669 5885698.745 5447876.988 7246076.226 6384922.86 7057345.015 5714000.697 5956695.739 7413744.037 7561100.17 6821848.97 8066026.741 7745457.036 6977864.056 6812227.413 20496486.86 20269789.55 17669552.04 18491149.19 20120693.42 20161111.2 6049484.184 6633878.306 7207219.574 5738641.534 8660901.966 6594065.434 6917097.697 6926004.703 7491041.823 6063812.134 6223565.435 6990288.289 7254484.878 7254258.892 5760179.886 6247388.571 6643889.642 6275264.101 6367899.427 5968034.162 6564013.333 6191458.291 6068420.277 5930768.588 5681547.526 6188439.221 6982646.055 6187902.93 7054190.223 6361089.111 7326587.185 5956330.317 6169154.931 6239333.28 7456991.605 6438896.722 6895467.517 6482521.323 6537942.963 21222198.47 19512673.81 17213048.37 8687780.699 370.8208_28.6 - - - - - 370.8208 28.6 4 370.8316_134.2 653820.1809 777188.9278 578901.1188 618685.0177 348430.292 309135.1607 591048.0134 590504.8142 171331.16 331987.2109 336833.2959 187593.0817 412880.0686 376759.2752 261365.731 568277.471 332346.1802 418143.4624 463345.3965 293967.1742 518220.5195 717584.9571 262354.4317 502409.4029 518502.7262 377582.1689 271269.4864 273744.867 262371.7382 285603.972 494717.5235 208213.4372 343639.1968 475293.8252 344079.6739 400405.7472 236986.8054 258644.4314 366394.9449 469115.9809 288020.4548 416034.3086 764430.4457 638376.1286 567843.135 428812.3303 632605.2651 469776.1382 617016.341 838717.6355 570413.9471 573823.5556 697449.9791 417724.2876 459227.5279 543115.1433 757332.8507 477856.1755 511754.5306 348177.0481 590744.6184 452531.8922 523498.4631 387835.2194 232754.8792 429494.4811 455043.0645 430638.5351 404740.5255 300331.9236 554120.9864 290568.9996 352805.4773 352021.9718 262337.4658 417074.8677 302016.3369 349286.4994 438176.3775 364164.454 448756.7919 273725.4841 306086.7965 251532.4423 437161.4659 398475.8796 320141.6996 450397.3339 302502.9383 402363.1299 491914.786 223772.9892 551640.4004 345035.92 567093.6261 362140.81 541940.5029 742436.0271 387716.5757 626495.6725 331399.1454 303765.4559 408663.4133 331470.9952 432463.7733 335110.0492 516108.6281 415410.0732 493395.2478 207022.2547 662833.6289 407589.2782 282358.2174 291363.9326 467920.2647 587208.6613 382360.7521 246658.8816 365651.4495 695208.2037 537124.1044 402060.4531 301944.7248 388994.6198 349610.4709 392441.4052 544140.1008 379691.8717 280937.6778 364283.0914 347927.4185 458063.9919 488844.6241 473675.0757 274525.3806 332368.1148 449888.3631 380775.6403 537400.2647 401670.6978 427026.065 410551.5789 533405.5741 480124.7027 712579.8093 555152 391096.283 468485.8833 277630.986 394903.2891 564925.5082 465199.6591 869859.4456 559418.6137 410533.3455 285172.2288 404718.9797 317179.2288 326993.52 300684.9343 347631.6797 306882.7395 427239.3514 349206.2205 317767.7824 431889.2047 468383.926 574785.7802 641515.8432 419931.8108 403024.0893 411642.0813 428968.8274 433341.3968 456640.8423 294094.4934 325434.5727 362122.8129 533151.6106 300005.6187 476251.832 179348.1327 282886.3858 485499.9602 392237.0054 372629.2143 469788.5379 525035.4085 460655.5615 881190.7017 725942.0976 370.8316_134.2 C04285 35-Dibromo-4-hydroxyphenylpyruvate M+Cl Unique NA 370.8316 134.2 4 370.8321_37.7 1416318.932 329629.6533 1144199.415 139165.6065 1872936.958 2111092.162 466125.7049 647415.2598 1541336.276 633641.3092 735198.5229 494516.5327 870435.4185 663563.7114 832040.631 790862.3411 497837.1454 578430.857 907944.9087 903664.2268 795723.2516 1111884.567 472088.5015 828572.718 1576153.984 1413481.843 666382.8551 799338.465 348763.491 635836.6074 552842.4738 575271.0035 917602.1767 1192207.854 713027.7065 1303784.231 1163152.305 401913.2342 726108.2739 847844.6342 478440.1112 1054210.386 1311926.624 1136936.338 2018156.877 2023881.152 168634.6427 174867.116 147297.7804 116178.2499 498290.2716 554185.2419 367918.6666 609149.517 870087.5563 795602.9788 1341496.318 743448.0761 1091805.58 866454.0142 579749.2224 944611.38 1355816.969 1104181.676 947128.7421 849942.5856 664280.5883 1232839.998 1285416.797 653127.1978 1044237.808 651846.5575 528979.3828 382164.0955 1042072.727 1512240.095 556796.5145 527735.6526 852850.0734 1117124.972 698203.7716 504691.6039 1095985.765 919745.6544 750475.4784 877698.0447 1244065.807 2064298.822 811876.5943 1710928.086 502396.1696 1037208.07 1423601.663 1487461.271 534770.5304 770871.8116 9390.795698 0 0 451834.9561 382021.0319 408991.4614 1022413.544 1185797.484 783861.0823 1113660.47 1346168.475 1063657.767 694742.1748 1565789.117 1240794.652 370339.045 1000940.265 1154139.412 985906.3233 1149780.706 516467.6357 831742.8744 1164701.317 720228.2434 337438.8724 312971.9938 927932.9309 696487.1576 825891.9102 1917470.882 922201.6159 1414159.23 1944365.099 1249849.292 800157.8557 746729.5533 701303.5314 332358.3227 1628425.274 1550261.179 601984.0362 623706.0912 969769.477 1112983.642 1205595.28 1184978.499 521881.8606 975497.238 182174.0981 173715.2688 508110.3496 292399.8155 439408.3951 688196.2318 842150.8046 394540.8043 784738.6694 597937.9097 782847.107 750151.5007 669652.4904 949411.1939 673259.9944 858323.4945 1028687.287 1454219.471 669831.4952 1223104.039 877962.9208 1292716.583 724315.2616 486079.2303 470418.5143 684304.8242 1093813.884 683792.5119 804030.5762 1623860.139 1044957.431 689854.9865 1197773.344 943634.6532 710671.3099 695900.542 855249.2825 588738.2839 786894.1708 2655962.6 1018565.567 1448574.9 1377080.607 291242.2063 258887.0136 153344.2578 2749967.84 370.8321_37.7 C04285 35-Dibromo-4-hydroxyphenylpyruvate M+Cl Unique NA 370.8321 37.7 4 370.8502_124.9 284839.0438 644410.2082 455805.7076 447204.3881 551478.2079 554898.034 707959.8275 485131.5506 452108.1202 577731.5712 614573.4933 406476.1285 718326.2933 355996.3629 498541.2123 584329.9946 595960.3029 642547.6424 566472.0943 363697.133 562860.9086 415242.713 635560.7012 520384.3191 282932.9873 441763.3997 634478.3603 504216.1812 576186.4882 632677.8414 305161.4225 631206.1129 442148.4382 391791.8966 427906.6526 327683.8555 369419.9417 683337.9489 555644.626 678313.6023 556165.0659 613237.4561 481190.9946 391225.3565 462912.6834 405745.1932 582749.5391 493614.2852 935680.8188 1148076.639 516035.5482 495744.1139 586520.2452 619283.8882 657681.0551 663488.9975 606471.8531 671818.2845 680223.5176 590066.8616 630609.5046 683593.7847 513291.8361 495269.9338 386743.5039 367138.1585 579170.5335 604715.7615 507454.2876 317468.7949 546235.3683 593463.1949 364565.0032 479275.405 371630.5607 467544.9575 543105.168 526335.8928 274509.0722 616067.1222 562614.9372 620412.7813 461071.8436 278385.2173 597500.5644 433140.751 492851.0841 539355.1706 514011.071 413164.3641 582188.102 500475.9393 351131.8838 450410.7552 403475.1278 470353.3525 735239.3548 923034.1331 680238.9501 654679.8296 563468.3752 621970.523 399020.245 630641.702 334781.8122 396787.2364 603329.677 608742.5158 409759.8151 463522.7893 637023.0703 602144.7931 326246.307 532375.214 587709.8325 653557.8983 612499.7735 464791.6099 394629.8433 746932.5345 592234.8226 525659.9074 384005.6863 555471.5851 528993.5012 448747.3781 537413.9552 549483.8514 418161.8175 555131.8581 565728.1568 523160.6165 256220.5759 274026.7571 333666.0315 590444.653 527660.6426 466925.1244 319548.3666 413083.2787 389663.4614 399537.2523 589913.5356 434236.802 857636.8659 872942.1773 288801.1837 472972.4521 582529.0174 712751.4478 719391.2749 547697.3855 674518.5881 549530.1595 510090.1996 782052.9695 669530.664 551569.8094 599011.1743 491543.5521 599327.1163 497950.4982 504406.7374 550452.7566 490904.2936 635260.6636 623907.712 727987.6911 770386.0166 463170.1002 271797.3732 402814.7043 366148.3579 307858.617 422688.3857 286352.4394 310052.3566 427559.4812 386376.4067 453639.0547 434719.4094 389133.1362 577232.5258 209919.5174 387386.3342 309685.5689 373236.8692 580946.9787 653866.3077 563372.6096 519490.0554 370.8502_124.9 - - - - - 370.8502 124.9 4 370.8601_24.8 6118735.236 487636.2349 1181471.104 1113307.694 5317457.373 5305398.717 5229128.578 4710627.468 4545745.077 5429522.191 5629906.02 4148254.3 3580744.913 5466725.661 4749664.529 5414341.126 3495132.264 4870305.158 5744532.51 5422182.676 5452081.903 6053200.437 3805399.241 4813981.311 4079098.918 5130314.432 4783069.772 3717041.611 6660216.997 5714730.086 4646344.413 5432668.543 4773445.349 4754683.863 5658554.533 2936502.485 4977815.09 5149685.312 4755871.759 5587647.172 5293930.661 5782349.495 6625341.946 6634534.103 5673664.026 5430931.24 1259330.51 1343647.39 266884.9186 0 938678.0545 847181.7763 4342335.035 4291641.519 6501180.464 5217453.846 5626819.625 5369674.872 5186601.607 5772733.989 5354670.377 5507370.703 7030683.849 4952687.496 4382549.427 3382723.859 4872711.745 4524795.374 4264565.816 4718305.886 4331570.006 5181317.503 4008503.391 3896638.757 5113726.656 6230286.761 4974430.366 4560868.901 5184023.132 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973071.4497 1312543.782 0 1884392.486 0 1366012.136 757581.4543 1738618.315 0 0 87352.57428 0 158666.2976 269905.5454 455123.2486 178055.8467 0 0 0 0 1266986.988 0 0 2767160.919 0 1372208.52 0 1512152.429 0 1282292.805 0 1074524.656 1330833.108 0 556035.1045 0 0 1222924.605 0 2283712.147 1081025.34 0 0 0 0 2660265.716 2632103.484 0 1443279.267 956621.8031 1190568.604 1579545.373 1478472.946 0 0 348855.809 591722.2809 752254.1548 0 370.9733_37.9 - - - - - 370.9733 37.9 4 370.9893_227.4 0 0 0 0 278364.4206 209586.23 197316.7978 0 0 183128.2186 0 178691.9178 0 0 0 154827.4361 65674.58158 0 151725.2756 0 207718.542 205923.9797 0 0 0 221571.284 0 0 0 0 216753.826 0 150219.425 0 201985.4763 219701.6098 170320.183 187535.9913 122016.6853 0 0 0 138222.4543 0 0 0 0 0 0 0 0 0 293051.2912 257583.3248 0 190166.56 0 0 216178.2347 0 0 0 0 258973.0658 205949.454 178662.8489 175234.4667 0 181415.0722 0 157351.0216 174840.1369 182340.0262 175567.8105 207264.5796 183243.7275 153506.8259 123401.2364 134872.6065 119172.4132 0 121851.6381 41750.71396 0 0 152188.6972 149300.1795 133231.7603 0 0 153925.4115 0 0 0 0 0 0 0 0 0 215114.3253 244326.9647 195013.1071 0 198719.2597 166922.188 0 0 0 0 128994.6269 0 168768.6618 0 0 0 158797.3993 147096.1704 0 0 109360.7239 0 0 0 153169.5163 162849.9192 0 0 0 147399.417 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175121.7381 285914.7789 255423.1182 200143.9287 0 123680.0168 0 0 171170.4825 218200.4835 169070.9289 0 0 0 124904.5103 157602.8186 198467.8293 0 0 194839.6274 161529.4662 0 0 0 0 0 0 0 0 0 177342.1661 0 0 0 0 0 0 0 0 0 0 0 0 370.9893_227.4 C06679;C13667 4-Sulfobenzaldehyde;4-Formylbenzenesulfonate;23-Dioxo-6-nitro-7-sulfamoylbenzofquinoxaline;NBQX 2M-H;M+Cl Multiple NA;NA 370.9893 227.4 4;4 371.022_34.2 0 42712817.26 66401781.45 64118550.49 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4196294.61 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 50276759.11 59157240.99 45510451.59 43395093.57 62130297.81 62092478.43 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 36732775.35 51988942.29 37095420.12 42284778.01 64182958.01 64544221.9 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 40395716.76 52922661.1 36716278.13 32165057.94 58153393.49 59325462.91 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 41606201.54 54418771.19 34513061.97 0 371.022_34.2 C01163;C01278;C02167;C02514;C03666;C04480;C04484;C04553;C05375 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 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 371.022 34.2 4;4;4;4;4;4;4;4;4 371.028_44.3 709534.8262 0 0 0 0 0 0 407219.2012 0 0 0 0 0 430082.8697 0 372463.1473 144449.3619 235937.9225 450777.3782 445891.9421 825373.1413 0 0 0 0 0 0 0 0 0 0 834198.6771 0 0 0 0 0 0 0 0 0 0 414833.852 929732.4889 0 0 0 0 0 0 0 0 0 0 705445.3767 370738.9704 279089.1573 0 938784.7814 354750.307 696179.8218 0 248716.4788 533099.6311 1203395.153 0 655350.9911 1087887.78 0 631174.1405 758685.4575 0 394114.3802 0 835314.4394 0 0 117325.3211 308746.321 1196942.832 491921.3144 0 543001.8416 0 525352.7985 0 0 2491231.156 611315.4336 0 0 293604.3903 0 0 0 0 0 0 0 0 0 0 1030280.784 0 244706.7336 93545.8303 2066312.029 0 0 817748.6107 0 750419.6745 0 686845.8856 327263.883 384882.6491 177786.438 625329.2491 793972.7167 0 0 0 686135.7937 845510.6228 1205035.947 257720.0942 851785.1576 423739.7749 0 384039.2313 0 0 648644.8167 251547.022 656641.721 0 193370.5782 236739.0493 1416090.965 318736.3185 251273.0287 0 0 0 0 0 0 0 0 0 0 154440.7177 139939.7461 311406.3269 0 656877.8029 223246.5183 147336.3989 316326.825 696638.5139 346305.5916 0 305800.9738 1214235.648 654249.9051 604680.7404 487446.5906 0 0 0 0 679874.742 642887.8215 340440.447 1639028.903 262092.383 287718.3168 0 0 1906242.63 918391.8397 0 0 0 0 779043.7859 0 0 0 0 629354.8977 371.028_44.3 C13677 4-(N-Maleimido)benzyltrimethylammonium iodide;MBTA M-H Unique NA 371.028 44.3 3 371.0282_139 0 0 0 0 0 47150.53421 0 256717.8568 0 0 0 45457.3765 237346.3265 209403.8061 0 68698.33654 52863.9256 50582.22627 284274.3372 37980.39204 0 0 0 0 0 0 0 0 0 88616.19237 0 155416.908 0 0 0 0 0 0 0 0 0 0 47395.70345 218665.6046 0 0 0 0 0 0 0 0 113838.541 0 210258.3963 226996.8068 236656.4825 0 148213.8244 0 115701.4096 96520.5898 159911.2774 0 34457.41409 0 32013.34372 281823.1157 0 0 68577.7262 0 0 0 47100.33734 0 0 140.4335567 0 441283.0108 4389.568007 0 0 0 23479.03001 0 0 639.2471588 329822.8374 0 0 0 0 0 0 0 0 0 0 0 0 0 115752.5502 0 0 0 37849.37228 0 0 77819.32968 0 129740.0485 0 0 84851.0277 346215.8949 0 0 12793.53477 0 0 0 347551.6943 242139.1743 164010.9821 241310.5501 0 215852.678 187584.1358 0 0 0 113147.4735 0 0 0 0 0 22828.77238 146617.9096 0 0 0 0 0 0 0 0 0 0 0 116630.9976 115910.2728 87852.77148 91778.19552 63068.42972 60032.25755 82200.34147 156228.3938 0 116372.2884 0 38116.65917 116267.0963 88925.43842 137177.1457 61199.86588 0 0 0 0 152134.1986 117330.7328 34455.31377 119913.4316 0 0 0 0 85517.55482 0 0 0 0 0 0 0 0 0 0 106814.2036 371.0282_139 C13677 4-(N-Maleimido)benzyltrimethylammonium iodide;MBTA M-H Unique NA 371.0282 139 3 371.037_42.9 0 0 0 0 0 0 0 0 0 439352.7691 0 0 0 0 0 491255.792 0 0 0 0 0 0 0 0 0 0 0 0 0 0 581259.8765 0 0 0 0 393940.464 478074.8043 0 494174.2777 0 664476.6797 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330468.1499 1584458.711 0 0 416918.5254 0 0 447052.9474 0 0 0 0 0 0 574666.4265 0 0 0 498838.6389 0 0 0 0 0 0 0 0 0 418370.7016 0 0 0 0 0 0 0 0 0 0 0 0 362696.2966 0 1070455.675 1116886.769 0 0 0 0 0 0 0 0 165484.4755 0 0 0 0 0 0 0 950040.9195 0 0 228520.2174 0 229890.0082 756773.5885 0 0 0 567771.7313 509307.162 0 768077.9397 0 907591.0645 0 949463.3439 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1206684.546 0 0 0 0 0 0 0 0 546673.1901 0 0 0 0 581611.4589 0 1100996.242 0 0 0 0 0 696409.6402 694790.1922 0 0 523827.3146 0 0 542848.0979 0 0 0 0 0 0 371.037_42.9 C00006 NADP;NADP;Nicotinamide adenine dinucleotide phosphate;beta-Nicotinamide adenine dinucleotide phosphate;TPN;Triphosphopyridine nucleotide;beta-NADP M-2H Unique InChIKey=XJLXINKUBYWONI-NNYOXOHSSA-O 371.037 42.9 4 371.0636_241.8 0 0 1170161.89 116553.4156 552284.0302 155921.5473 1403869.533 0 0 0 0 2434488.097 0 0 1195547.647 0 1910171.627 0 0 196587.3424 0 0 0 723783.0679 0 53206.31366 0 0 0 0 0 0 0 0 0 0 382942.0886 0 0 0 0 0 0 0 0 0 0 132586.5434 250834.1194 0 0 0 0 0 0 423888.0857 0 0 129678.5045 1746237.447 0 0 0 0 0 117399.0632 1608508.641 0 0 163485.8579 0 0 0 0 163869.3764 221920.5792 0 0 148173.4895 0 0 0 174618.9831 0 0 0 0 156406.419 0 0 0 257565.2994 0 214785.3736 0 0 0 0 0 0 0 0 0 0 0 1648244.257 80518.01302 139916.4465 263776.9871 0 0 0 716370.8605 0 21684.92928 0 0 0 34568.59444 0 454944.0592 496828.3439 0 0 0 0 0 0 0 0 0 0 168402.8399 269693.1722 508926.6651 0 144612.1941 75352.36434 0 363767.4774 0 333351.7159 0 0 0 0 0 0 0 320411.8574 0 376289.7377 351241.2535 0 0 0 0 0 349431.0631 1519988.459 0 0 0 0 0 464253.0319 0 496716.7205 406326.5026 0 0 0 0 3163501.381 1846078.94 171044.8157 183828.3215 0 0 787973.9117 0 422405.9458 0 0 0 0 0 625919.6787 240747.4759 0 0 371.0636_241.8 C03062 2-O-Caffeoylglucarate M-H Unique NA 371.0636 241.8 3 371.064_185.3 340220.9948 0 167862.5536 119293.746 0 97869.4823 41773.67869 0 0 0 0 418003.3082 0 173194.4964 352656.0777 0 209694.6553 85719.14071 0 132173.4041 0 0 67132.22595 0 0 116667.1411 0 0 0 781222.4527 0 0 0 0 0 0 368174.1802 0 0 0 0 0 0 0 0 0 0 63993.56037 212384.9965 0 0 0 0 0 0 146999.3568 33968.77559 0 167023.8283 547193.4908 0 0 0 0 0 70910.13246 683409.9024 0 0 173141.1763 0 0 0 0 50456.99703 0 0 0 133650.9244 0 0 0 119190.2745 0 0 138534.2305 0 0 175594.6776 0 0 0 0 216689.913 0 0 0 0 0 0 0 0 0 96181.37133 144609.3954 341419.8248 170398.6594 0 88192.48433 0 0 0 172248.8822 0 145067.2711 0 0 0 152886.961 0 77159.27654 121442.7893 0 0 0 0 0 0 0 0 0 0 167578.3662 192561.4375 127128.1812 0 107748.8697 141537.1479 0 130417.5002 117771.498 149569.7152 0 106582.0846 0 0 0 0 0 0 0 215611.7518 129996.388 0 0 0 92331.49694 0 438331.0361 0 0 0 0 0 0 619584.2148 0 101096.6582 98294.49332 0 0 15625.41308 0 757088.2116 247777.3047 370879.5305 173889.3626 0 0 327876.7013 0 153783.8135 0 0 0 0 0 58998.9732 95710.13694 290891.6466 0 371.064_185.3 C03062 2-O-Caffeoylglucarate M-H Unique NA 371.064 185.3 3 371.1175_238.2 2826896.437 0 3078110.7 2518341.772 0 1077755.313 3127518.505 826261.7552 987262.0924 1270596.11 1089403.141 3209670.045 987999.1243 891455.32 1477477.109 871954.3294 2723546.719 1120865.155 1042414.094 2056773.127 1103704.34 1368280.072 1584011.979 3431645.73 3682294.453 3826868.737 1104348.604 1460311.755 943521.6031 1975899.052 2098549.049 1856692.793 1398955.976 2059987.641 1880452.568 1316173.788 1595692.715 1374316.755 1367089.7 1790441.624 1429686.348 2111511.221 1535341.49 1974695.347 0 0 9492524.101 7569632.811 12102791.27 0 0 0 0 0 475538.7586 683578.1858 591582.5205 527637.3715 694190.4497 2359183.968 443251.7478 990905.7867 908542.4004 6123010.534 730682.332 948063.5638 2761663.985 1563425.228 1599164.68 2696658 2289097.124 1861757.899 4791883.753 6089011.321 1156589.397 3970517.613 1837598.307 1215626.146 2002423.86 866589.5316 2359424.563 2632426.941 965600.9231 3444822.601 903526.417 3186897.188 944838.025 3275182.538 2918263.338 2935405.248 2320139.756 1626559.265 1221550.392 1459152.694 7465448.218 8688419.039 12072194.88 0 0 0 0 0 1122281.646 2887055.482 4296437.527 3434626.099 2658688.594 6186498.583 1861125.111 3398682.154 655501.1073 0 1232566.211 0 0 3529105.404 1558187.282 0 348600.6735 612093.0934 617520.4123 2211991.545 3638569.55 5062575.399 3766756.34 1083460.459 2259748.037 3446566.1 4791973.171 2481765.324 2110725.581 3640829.595 5348456.513 5304898.967 4783323.382 1407548.573 2701634.965 1577810.131 4493083.252 3418180.058 0 0 2564822.471 4238461.407 10386558.99 2894032.328 0 0 983159.325 1335390.893 977736.2914 1957542.073 2030026.786 811966.3589 938764.9595 977408.01 1220662.322 1001370.679 2710109.184 1500228.98 901365.8242 1196485.475 1356486.322 1666840.659 1470037.07 2603441.121 1207638.624 4412971.046 4657545.966 1229350.711 1345695.436 1767714.385 1450844.301 3544820.524 2350876.463 7076381.387 1548089.473 979319.3995 10292375.94 2417248.533 1169255.268 1834564.38 1867159.01 2159795.819 1288967.917 0 896667.0048 5202902.376 5380833.995 4168234.948 2405778.326 371.1175_238.2 C03032;C09438;C18497 Cyclopiazonic acid;alpha-Cyclopiazonate;alpha-Cyclopiazonic acid;CPA;Fagaronine;Cafenstrole M+Cl;M+Na-2H;M+Na-2H Multiple NA;NA;NA 371.1175 238.2 4;4;4 371.1579_101.3 252666.5351 64528.46992 149112.9013 155435.0444 859909.3442 888374.703 209736.0039 211282.1048 264647.5462 126259.727 295562.1693 0 264859.2396 295401.5505 235058.5487 210035.7487 246297.2464 258612.4372 294045.1878 239594.2403 335782.7485 333136.8128 581982.3344 230231.201 1143399.082 1165952.511 149654.1522 221589.4443 265459.8848 249536.663 212760.0294 293659.2403 285095.3665 267846.7503 222234.9241 269256.0363 302502.2905 285204.9109 160704.9606 256959.7963 242902.0643 425984.911 299860.2837 204392.1337 934647.0309 900624.2596 153741.4977 238397.572 78910.90622 345914.2492 1169576.157 1035434.262 577621.8901 600934.4041 179203.7182 242010.0388 227130.0421 179633.7897 206747.7649 201843.5715 234363.9895 247882.4922 286234.3331 175881.1458 133363.9601 143922.2768 138209.7525 119672.3505 175269.2822 164178.767 233744.938 257161.0765 503891.2727 497322.4987 215696.3082 274422.3399 238426.6083 226777.5391 236427.1949 156931.6419 190736.2847 229242.3643 239412.2389 222735.5853 244649.4682 144927.9733 255042.7644 185081.5625 293984.6059 334037.266 251694.1362 277194.1451 808296.5806 938148.841 865307.118 864110.345 220285.7348 266341.0902 366213.0655 259631.3694 606189.9151 654214.8014 0 173975.888 129579.7452 267828.5158 272175.2696 247992.8586 139696.0077 321447.6919 153513.4228 201140.3357 411973.9254 291355.9288 257617.7346 383668.3443 265163.4759 429287.7025 336358.981 235531.8696 674737.5154 456310.9249 347854.3319 257738.7848 207202.797 315926.9166 376386.2604 351090.0767 200026.5629 260420.6833 344655.6208 251385.5818 329475.1468 405096.7241 282083.1488 377528.7756 346618.4034 376174.5606 290104.5236 769842.6538 1134153.024 1206790.906 252462.8737 215266.7328 187146.5963 0 0 0 567548.3206 588686.389 0 230999.2497 311880.4439 380106.7485 424347.3556 544962.8168 0 538135.0685 211494.9592 261425.5753 325732.7812 390531.4328 410862.4542 149609.5503 231205.9324 572735.7296 342608.592 590324.1038 625297.45 589258.5393 517380.1834 432107.1447 202131.9025 142192.5921 352432.9121 524378.1989 262689.9489 293135.9586 247743.1771 317384.1103 410885.419 355229.3626 430485.5053 541015.5043 662460.9772 668480.3663 751495.3139 0 0 0 386626.113 371.1579_101.3 - - - - - 371.1579 101.3 4 371.1579_24.9 1585584.573 1232668.34 1379757.567 1354435.282 7934384.065 7482358.778 1521655.306 1305948.42 2038848.126 1718629.899 3406660.16 0 3331948.974 2848755.14 1188568.178 3633110.561 1959222.832 1818757.028 2736600.092 1719034.366 3363922.31 2233199.762 6411148.131 2885527.931 10805927.55 11630157.23 1723560.308 2670796.297 2102569.91 1973854.37 2566206.77 2407744.119 2486494.726 3200148.267 2938083.498 3442772.928 1757824.795 2920841.435 2050046.943 2354058.31 3147718.682 3703066.221 1884651.994 2120088.248 7716257.008 7086341.67 1396145.663 1503417.823 1509679.049 2859769.364 10959851.6 10830191.49 4787473.532 4644699.58 1970201.038 1476603.401 2080210.246 1450968.53 4093114.416 1595827.996 2868327.147 2028518.484 2330271.389 2031548.326 2858650.768 1990645.335 1724302.484 1845503.116 1297268.032 1820036.804 1969839.344 2328013.095 5335290.074 4519029.031 1695255.968 1838521.943 1960793.261 2189865.951 1776458.217 1510491.459 2331514.604 2210181.16 1882888.214 1654216.689 2303427.559 1226979.792 2014795.944 1928777.226 2634396.531 3250031.389 2838241.722 2419596.246 6896243.841 7382899.527 9753127.455 9149264.173 2775529.825 2676552.096 5709932.479 5365570.809 7458419.579 7440799.143 450068.4957 652293.7254 1513202.499 3152433.602 957847.2554 2927634.231 1948746.137 1003908.534 1002360.894 809317.1805 1906945.829 1034844.383 1380054.18 1744743.808 2214040.222 1434211.884 1846562.228 1226858.192 6672988.37 6819267.663 2831291.367 1730455.856 2927077.769 1340851.022 2358570.493 1994308.317 1483845.756 1173414.523 3839929.287 2879939.145 2211961.05 2800181.246 3549171.037 2594033.425 2713499.874 3390654.886 2252267.936 7635767.846 10116097.74 9221215.931 6177026.761 5247443.84 2288328.374 616123.0938 0 1317136.879 7031593.882 7403351.5 1906384.559 1609879.84 2295861.133 2084561.463 2671901.488 4776891.638 2241254.46 2002999.365 855260.91 836808.1858 5458990.238 4068744.095 2897155.163 2054256.735 0 3178113.504 1616158.54 5291641.466 6022329.769 4103837.289 3886744.079 3800255.911 2605338.19 710679.1641 3739196.051 4428210.299 4884514.738 2520584.964 5079105.137 4129708.199 4055156.796 3906397.289 3904237.478 4910959.47 4124953.07 7969345.222 8045625.183 175768.6237 0 838516.883 2541783.023 371.1579_24.9 C17395 Clavamycin F M-H Unique NA 371.1579 24.9 3 371.168_44.4 6919159.42 8574129.49 6874778.853 6816454.477 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 1898923.958 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7023785.424 6858953.582 9202965.536 6849761.156 7633690.307 8107491.894 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 6572825.312 6573392.564 5615193.764 6897961.67 7191914.67 7094924.821 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 6453800.094 6327391.14 6533909.894 7238039.216 6551971.567 6942995.164 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 6883088.897 6860882.991 7903106.66 7541915.698 371.168_44.4 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_[+1];M_[+1] Multiple NA;NA 371.168 44.4 2;2 371.1787_44.6 3134836.322 3928022.813 3057990.725 3038389.001 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 3073194.043 3036838.051 4166900.947 3220796.955 3854726.952 3829001.519 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 3090642.71 3130336.272 2888437.406 3348048.572 3021200.715 3230392.941 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 2702979.628 2486306.384 2960138.954 3446324.882 2842162.882 2782575.143 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 2570191.793 2901211.943 3908893.086 3582312.189 371.1787_44.6 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_[+1];M_[+1] Multiple NA;NA 371.1787 44.6 2;2 371.1976_100.2 0 1604043.629 1093513.404 1074779.087 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 1197467.47 1289562.517 1797692.052 1280216.033 1206286.42 1220992.867 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 0 0 0 1003855.022 1252286.755 1289267.835 1332693.905 1302331.84 1270607.104 0 0 0 0 0 0 0 0 0 277109.9572 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1071347.744 1062323.763 1335526.414 1219137.523 1138419.236 1179715.96 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 1260752.515 1250897.124 1548031.594 0 371.1976_100.2 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+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl 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 371.1976 100.2 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 371.2183_232.5 9041047.619 15295658.59 10743542.29 10802149.34 0 192818.7705 0 167554.2831 256456.581 69606.34675 196311.323 341075.3623 144651.4132 75043.57803 221040.2558 97726.47359 235788.6594 195338.9261 90643.11651 82817.69127 213547.7834 105829.1677 151841.5361 438118.0906 488596.904 486131.3968 110735.7915 152101.7776 253876.4848 128728.8162 156181.4268 51064.76682 194476.2862 220182.448 178151.7069 605741.281 69016.60389 68516.82961 0 142544.1697 82972.77777 168675.784 92850.91313 1133919.174 388058.9771 427607.1839 5495346.728 7151451.903 7980273.48 11983927.53 11792239.76 11523335.87 154218.613 157987.6501 0 0 651254.7959 101001.7087 138347.4738 145633.0878 97931.7558 307171.8453 445370.9688 537571.8084 335763.7785 630471.4971 334084.9421 173320.4897 375336.5524 178659.7631 53436.71452 42023.35374 1053467.516 950824.8403 179450.9929 29286.34024 697730.4975 164409.6342 267592.4897 71280.05162 308895.8143 71793.90437 34236.58048 99091.09788 290388.6528 199492.1906 220666.8732 331552.8187 305891.6797 45582.00738 188104.2168 6109.371383 933580.4496 981136.5112 9208544.389 8927701.997 9237335.658 9701929.684 8782757.088 8777678.166 157520.5394 208760.13 0 133600.656 120124.2344 790403.8091 274235.6986 0 0 362750.4765 42428.30829 76716.42522 32989.6475 55891.18874 182696.2362 124685.0835 89605.56349 244303.8095 115688.7659 98261.34704 918460.6577 933280.9099 47370.31484 270633.7612 610844.8227 189603.711 0 161737.5946 359073.8122 327621.3057 0 251509.1889 260157.9511 0 219976.4387 0 44428.88309 170074.9112 281020.8018 133712.4956 841091.9753 809619.9094 13988746.74 10008063.27 8113875.508 5111568.209 4611833.149 4236844.123 0 0 0 0 1985266.496 0 0 0 0 0 218685.1677 0 0 0 0 0 0 0 0 234006.2625 249161.2847 0 42029.94649 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232803.1349 263503.7375 13068185.3 11501863.78 9202980.633 3515300.071 371.2183_232.5 - - - - - 371.2183 232.5 4 371.2206_165.6 284110.7639 983719.3997 2068087.503 2043534.134 0 0 0 40283.73657 22461.07583 21035.52132 23234.28921 25321.41173 21838.56832 0 0 0 20886.50705 20083.76762 21436.89104 75732.98664 0 28433.02661 0 42924.78005 52561.03642 23922.61521 0 27988.90563 0 0 0 0 21609.43388 25161.78654 79808.50396 46756.86126 0 0 0 82821.23733 65682.13535 0 21996.96326 277104.325 0 33090.91446 1967304.952 1977809.766 1067394.836 698713.1992 2250907.683 2220146.594 58551.14767 0 0 0 163052.3054 78483.77217 71072.64657 49038.48003 70871.08279 52251.56483 166619.934 0 0 0 63042.70838 39422.42479 0 85211.86718 0 49692.09138 153213.8407 50880.46037 74996.16388 0 79214.71408 92120.17603 145612.0785 141788.9228 54073.87631 70735.24997 85916.58395 84050.22767 0 50311.2402 115901.0046 105738.0878 36704.42369 42072.6776 64924.36266 0 105864.5064 111307.2331 2108260.032 2191659.024 701380.7673 734307.7462 2254672.728 2317372.345 80216.83193 0 0 56217.7098 84818.44958 0 107415.8111 0 0 85485.88056 91456.78186 92055.36943 32186.11069 53149.31645 93605.90183 134235.957 0 95361.60313 90049.77046 0 0 128341.8725 118436.979 20642.58857 115962.1169 94792.18649 0 0 76533.90423 97358.83977 0 68044.7734 57613.63624 0 54070.72903 0 149957.9238 138100.5224 183606.791 14034.983 148670.9022 8064.665111 2023746.666 2180957.388 714800.1701 691394.8308 1874778.344 1964207.832 0 0 125506.3475 0 34914.06572 0 0 0 0 0 0 0 0 0 126065.7008 66568.5059 0 32677.57077 0 0 56129.53945 0 0 146484.3945 63032.36399 0 102078.7185 0 0 0 0 0 0 0 0 0 0 90118.29253 358284.1399 1840581.556 1945466.586 732015.1512 0 371.2206_165.6 C14554;C14635;C15333 Deoxycorticosterone acetate;21-Acetoxypregn-4-ene-320-dione;Percotol;16alpha17alpha-Epoxy-20-oxopregn-5-en-3beta-yl acetate;16alpha17alpha-Epoxypregnenolone acetate;3alpha-Hydroxy-5beta-pregn-16-ene-1120-dione 3-acetate M-H;M-H;M-H Multiple NA;NA;NA 371.2206 165.6 2;2;2 371.2419_206.6 3250661.518 321983.3781 650901.6158 680890.1821 405053.3438 471171.5077 674488.2794 482099.6523 259563.3954 523126.4014 343863.2851 413616.828 631803.62 321554.1393 344649.8352 254274.5792 358645.6327 458811.6129 453053.8368 517390.0961 489250.8889 260582.7257 253227.6946 349439.4533 243772.6318 372827.6901 267309.0177 479227.2055 464704.8345 466324.634 233825.1701 407972.8476 316791.8966 430414.2183 524916.3576 549728.2931 409933.4974 288681.1383 255428.8183 213185.0278 341094.4353 350164.4535 292269.997 368939.6703 0 267282.3581 179314.7042 158053.8744 223780.9104 0 0 671217.2945 402686.3289 586233.6583 1074992.883 0 766567.2101 644607.1244 474803.3113 0 288545.5115 597718.7571 0 461370.0908 421934.8244 655201.0464 864507.0796 591451.4292 526983.7913 455722.4309 0 1234212.471 479904.7214 710348.2678 687979.2682 310080.1296 943897.5424 665857.7664 679047.1831 0 520536.8428 804209.5027 611133.5077 524731.3765 253100.6856 935564.8083 498114.2802 506589.2331 654610.9304 805280.3001 1150656.103 1004265.767 355573.0895 653525.357 0 0 1212346.778 840650.6121 739540.2346 0 1038916.893 553218.2564 433289.0037 991255.2276 873151.6143 560786.1092 289803.4573 0 326037.5453 777853.2405 836404.0363 398599.0831 328971.5095 374970.2259 562893.6827 412165.2011 0 488128.8987 691196.3805 703148.5408 0 742916.512 786109.7522 0 732344.4425 0 614163.1817 1104021.503 752450.509 652975.812 750980.7538 963838.2843 779878.0826 613845.6591 1085616.286 766639.6553 763562.4131 0 620419.3473 1213515.494 827090.5025 488634.9936 286067.5984 0 644875.5195 1063443.471 951713.7863 414905.288 0 305144.3833 598213.3022 592170.3187 1067605.887 929772.2427 820879.6251 0 1198627.283 579318.1142 614207.8581 1280994.338 476324.9187 875675.1081 471674.7402 831461.2244 1117614.549 773236.6995 1001469.053 589953.7653 0 0 0 0 0 465309.6083 0 121432.9269 0 669435.755 0 182261.0155 564684.7972 0 0 327423.2097 735163.0925 547768.7674 0 0 985197.3203 0 1572092.747 371.2419_206.6 C11989 88a-Deoxyoleandolide M-H Unique NA 371.2419 206.6 3 371.242_96.5 92814.532 1517632.498 528274.0272 287087.53 246203.6687 204399.0186 146305.2349 81527.96448 81627.83579 88436.83965 108308.7641 71830.58373 208684.1143 68261.60239 71850.558 120090.3727 68754.79403 123602.1438 88233.89129 77834.94543 71262.18036 54181.72068 78567.08843 144164.2899 162323.3597 152755.6884 94892.9649 171098.9653 136577.7694 385500.7173 56855.80578 127176.0571 118000.2265 83191.7465 141228.3201 339429.2197 223424.6262 91857.37031 51691.59606 106320.4619 40385.67076 54560.73846 99019.2528 39715.17672 0 84223.01023 234250.4294 335620.3006 1429720.841 1522050.364 458793.6288 266003.3015 127932.8274 136663.5771 133645.3769 91864.44646 82201.44428 162172.2251 242581.3572 196340.2017 192908.9687 88772.17995 111848.7336 141306.3226 123417.8084 144290.8907 102360.6941 94450.34157 91426.47299 188131.3168 83901.56734 115773.8677 84440.81509 85721.48125 71462.59184 128620.9634 82174.99205 77698.51777 140742.89 133395.5922 73658.12751 80769.62248 82556.28215 100289.1061 68794.6948 125402.1041 117603.2288 98406.08467 96367.37297 112096.251 209791.5421 118748.6107 112044.8581 99563.18109 306742.7696 434863.0458 1424650.582 1568984.092 462715.9799 391763.308 103707.203 97316.51001 98149.24776 82862.32956 152293.0594 83353.1081 124534.1856 136886.5978 110462.2187 86028.60342 118839.2027 73699.77464 93995.31765 83540.14881 115258.1864 111009.1095 78209.4887 147684.1324 116923.6619 159624.2418 89503.49444 209634.8604 122931.3281 139348.6227 129341.5383 187649.8519 184485.2045 84078.50075 78525.42484 201864.9455 173114.3494 99499.19372 83223.39944 90393.56423 102544.2977 70609.9435 119240.1204 88711.82432 88353.1941 169294.2463 176354.2197 96806.21417 318676.339 212758.4402 1393271.141 1453029.075 387863.5564 347709.7924 109058.4762 154930.0416 121314.4714 119944.8706 172442.7446 86811.71854 84079.35705 72682.78231 206411.1761 189772.7805 142270.489 106870.8971 123432.0415 103169.2736 157027.4941 94353.37421 161061.8615 71378.36236 77667.50127 114304.3206 113763.964 89977.00904 136701.5572 100481.573 80947.26046 108006.3299 0 93139.88544 0 135438.3782 162779.0929 152212.5671 104362.2425 233539.0475 92368.57975 65146.3572 61731.2071 55103.28916 124938.4413 179099.8329 220072.1788 1380972.546 265872.9305 371.242_96.5 C11989 88a-Deoxyoleandolide M-H Unique NA 371.242 96.5 3 371.2599_197.7 0 1029832.6 700728.9638 704212.3003 0 104162.2034 389353.7432 294619.2795 181699.8829 290097.3651 273772.344 0 184210.1997 203261.3218 249405.179 222169.9148 269495.9406 274583.5919 214845.9901 257154.833 279783.2493 275610.7568 245746.5344 204584.1615 171264.4714 193324.4966 230627.7021 0 255064.6718 262730.9848 292095.1611 216195.2389 132686.0686 310473.7158 90015.99281 240589.8746 0 236027.4841 114857.4585 286847.3304 362399.4232 278964.437 258089.6327 0 0 167922.0715 888538.5024 858582.9764 1032893.392 673605.7026 958593.4022 895777.6913 0 0 321526.7434 328360.9762 257408.5285 158524.6044 318270.9625 202580.6785 291741.0279 391921.386 609851.0514 367700.9441 227671.0538 159966.7195 296940.182 274869.4949 184608.8698 255793.5767 175569.613 138471.4089 260958.3872 156072.9448 247111.1747 218904.949 283139.4533 149020.1903 152268.3039 215977.27 341880.8855 270145.0823 202991.5248 312978.8408 266773.012 210017.1238 139277.7666 238900.3194 286045.0885 240204.4208 245927.5157 217872.7217 206527.4863 232745.2927 1159507.131 980459.9441 806187.966 844137.5945 979075.7801 907359.3759 288999.4862 120119.9358 290138.1884 105835.7085 252267.9295 139060.7435 261433.6748 210678.8708 221972.4212 223210.2741 319124.2109 298403.9352 53726.64801 238588.6514 228800.7038 168108.3528 242846.4458 315577.0682 267292.0731 212402.8669 283648.1969 357260.9096 288969.7847 365805.7629 132326.3699 204236.2706 350524.7889 222419.6906 305213.436 307133.986 169113.8352 330604.706 200148.3862 308260.8951 373862.289 250516.4159 240320.0729 299659.6963 259439.9631 352604.766 283958.7521 389843.4317 995233.8213 906653.0922 870595.0602 868867.5095 867295.6012 857103.5394 199930.1482 316988.6058 51211.92003 162050.5025 333482.3195 307392.5248 292528.2326 229558.4439 305176.109 336693.3545 182255.9757 212566.5219 248292.657 269586.9273 218039.2644 194031.6281 296378.0239 227189.9775 216109.6959 260726.6561 300175.6938 132533.6387 209115.3692 232200.098 207441.0155 102742.8681 310116.4947 312877.4888 130612.3376 379629.4908 316305.2769 263364.3562 341594.2 493484.8215 306974.4755 143345.4054 171245.0693 365786.7773 242320.6278 995403.4272 936585.0147 969051.9473 433601.8752 371.2599_197.7 C15057 3-Ethoxyandrosta-35-dien-17beta-ol propanoate M-H Unique NA 371.2599 197.7 3 371.2746_210.6 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 7856.467103 0 0 0 0 0 0 0 0 0 0 0 26309.90991 0 0 0 0 12073.25508 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23721.56748 0 0 0 0 0 0 0 0 0 0 0 25122.04811 29079.01943 0 20826.43798 0 0 0 13011.69617 0 0 0 0 0 0 53155.9178 0 0 0 0 0 0 0 0 0 0 39614.29054 18884.885 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.2746_210.6 - - - - - 371.2746 210.6 4 371.2782_205 1026349.571 570771.9648 431900.9169 365560.6892 582143.849 552019.4742 1562361.09 1442143.846 1320766.493 1192739.075 1212858.02 1230103.501 1497381.123 1117293.564 1575911.997 1220088.673 1357419.816 1471462.702 1345393.435 1533700.362 1258066.797 1092062.75 1645165.419 1499144.035 544460.5046 523086.8222 1536268.365 1346506.55 1186935.541 1265678.742 1463923.171 1437805.668 1445018.805 1414773.741 1466765.448 1127314.374 1437492.09 1342046.401 1248037.444 1143103.685 766074.7892 783121.8282 669276.9572 657482.9823 346110.2324 386260.8636 568235.362 569601.603 724786.585 456819.2843 262127.6586 673400.1359 322101.5273 312039.0356 1322590.339 1390186.495 1169807.033 1049705.865 1219726.19 1000233.604 1134581.397 914230.0282 885804.202 1436596.616 1205881.944 1448106.115 1537505.922 1825558.904 1288245.959 1289184.698 1351391.747 1102878.627 457485.7374 524438.7797 1224298.007 1296444.37 1089640.326 1639429.602 1165593.079 1039833.541 1386693.883 1372436.885 1021231.632 1223176.014 1101190.884 1255943.727 1209271.26 1269608.177 1234612.904 1012722.469 1468591.986 1485861.853 359800.6472 340016.2376 1153315.992 1003128.915 1054629.925 1125655.19 1014880.759 958181.0991 346314.9877 382711.2418 1297414.982 1570891.162 1592042.098 1450527.067 1295004.786 1453228.122 1111980.205 1351193.27 910777.6887 1117274.968 767458.2052 953837.6352 1173961.849 1330098.563 1405934.614 863015.9438 1081306.568 1097054.372 406972.6849 470038.533 1442033.875 1466992.562 1183467.169 971177.7531 1301404.712 1199360.659 1161437.521 1170150.519 1048294.812 1226549.608 1203313.073 1441547.235 1085869.838 1158897.487 1368367.255 1304955.341 1223377.248 1428445.79 122410.1155 119822.5418 803308.5231 730156.147 1354786.327 719195.3661 723194.485 211972.2096 615334.5335 773492.0774 1414463.124 1777686.336 1400546.077 1801939.56 1339589.523 1209389.422 1245585.181 1465978.127 1438567.48 1458216.188 989571.627 872748.3939 1154826.638 1581266.364 1182121.972 1542661.776 1438753.683 652574.7333 697126.4869 749130.6284 674018.3662 791749.4588 1190824.852 774083.2967 879218.7244 944219.7661 882756.1157 1381958.822 1491799.193 943916.8311 985446.3246 1044880.642 903535.2767 1313843.837 965213.4862 330936.7814 282024.1355 992971.4925 921314.8621 1332765.217 1736666.775 371.2782_205 - - - - - 371.2782 205 4 371.8472_32 1760336.876 0 939084.9601 575115.2352 0 507906.2235 2730436.259 2220662.505 3146361.906 1230665.734 1324859.447 0 2037650.638 1121453.643 1436884.572 2819846.379 2743244.099 1814185.652 2135915.99 1537920.196 1626694.312 555192.3177 1972676.735 2676276.661 0 0 2209698.534 2747419.133 2044034.294 1610970.681 1384058.572 2229432.214 2254671.973 2058995.868 1910600.114 2978132.268 2979849.767 0 1783181.328 0 1491013.215 2340372.015 0 2719828.744 0 0 955731.6425 0 0 515822.9351 2060693.769 725533.8926 1699230.44 1061367.367 2355417.302 1186461.28 2691484.135 1431496.181 2400761.96 1473949.553 2330836.609 2131926.195 1682125.788 3131396.305 1891341.667 1584263.453 890678.6877 786158.9712 1696528.353 3393679.947 1069034.701 1173057.626 1680414.428 1412204.696 1703657.02 3058809.98 1949572.822 1584119.936 1862232.752 2473703.081 802051.1485 744696.7066 2637695.549 3088618.591 2091430.485 3093590.69 1754387.2 3332098.022 1598554.288 1998941.679 1477694.331 2728651.726 2441709.732 2676899.032 1920479.134 602638.0432 1302796.821 1334701.885 351838.7631 810282.9109 1224510.964 1314794.094 2199251.902 1921225.401 2434116.041 2733338.188 2070618.036 3283413.811 2051322.993 0 2741100.042 691894.3786 1483982.874 2134451.417 2182354.831 563876.9949 2567780.718 2207616.796 2476789.996 2615978.558 1165905.176 1124219.982 1257903.329 1963242.173 2233975.063 2350423.411 2810358.543 2529340.366 1329124.045 3328213.529 2628195.254 2213238.325 3313879.471 1267789.826 2066974.964 1524947.406 2537965.52 3153678.043 1116252.572 2277270.727 1332989.102 2317231.189 599739.7705 252409.9606 996794.4369 1002327.2 1537948.367 2755297.639 2463214.938 2219113.553 1463523.53 1235554.033 2048225.616 1934238.729 1485632.942 2216924.327 1591307.074 914851.5607 2380819.403 1994674.421 1396140.603 1511131.848 1046172.457 1620012.253 851327.9391 2186461.95 2812921.586 2224058.916 2264500.991 2257442.827 1811297.032 1413966.382 2094583.477 2468623.127 1555169.877 1644558.558 1739034.901 2056188.329 1388413.152 1895430.659 1888098.735 2129831.809 2236522.703 1360462.525 1227378.3 1751371.789 1040640.933 3255323.71 3543248.394 1051590.626 2316856.482 371.8472_32 - - - - - 371.8472 32 4 371.8662_276.4 4717685.204 0 0 0 1346888.594 1237791.87 2582465.085 4378497.984 4090972.994 3732831.99 5378865.334 1562635.188 4025463.455 3699682.301 4121483.081 2221102.7 3108970.58 3415610.305 2489921.222 4515577.467 2513651.726 1768528.815 3864747.684 1976512.453 1892966.161 4337898.998 2500321.032 4572128.691 3251856.872 6359010.919 3044788.694 3434546.816 2212371.288 1774052.978 2041354.632 4409363.735 3824528.699 3626108.71 2987786.806 1836133.861 4945128.248 1823640.899 2502341.168 6041090.47 1990777.45 3261645.853 3541226.129 0 0 427692.5848 0 0 460763.3523 878925.2615 1047345.731 1139004.129 1420886.041 1408963.488 2300586.914 2187171.052 1982843.915 1470375.976 1363832.01 12074585.65 10292892.79 8746425.245 6049306.878 5212499.793 4888037.495 4567734.628 4343811.846 3661205.251 3188981.768 3270766.753 3797655.396 2793732.972 3612530.102 4078076.185 3095927.362 3144914.496 3366859.482 2814092.163 3095439.566 2813900.215 3605170.977 3599287.413 2285435.223 3686416.923 3748290.878 3299374.596 3418300.318 4309771.148 2676653.685 2623455.31 1536171.836 983057.9916 426841.985 0 0 0 0 0 0 1641695.832 2173322.774 2967213.609 2907231.395 3118696.897 3460391.116 4019223.338 3558540.546 5203787.779 2646300.334 3828348.123 4930271.952 4956589.932 5827108.206 3983371.582 4372002.666 3810536.89 6146240.86 5546323.39 5595973.583 5386162.77 4552098.321 3979582.054 5527578.446 4531350.491 3706574.977 3990025.959 4845482.954 5471371.712 4066567.604 6169332.748 3324605.796 4911561.628 3809264.515 4958711.224 2994529.018 5708878.742 4449153.404 3359680.882 0 426462.2021 0 0 0 0 0 0 0 1080881.24 933130.1015 2617291.365 2504027.686 3020681.343 2318599.228 2441589.66 3407803.29 3731344.76 2693483.339 2242276.623 2557402.042 2368176.495 2630686.422 3412487.567 3962864.511 4105849.439 4485507.147 4617284.06 4733509.34 5019552.129 9522602.248 5084903.749 3609670.108 4281080.317 5174689.497 5086133.21 9163096.672 5129677.878 4845950.916 4604294.515 4664750.217 4111461.986 3644901.891 5448988.589 5424459.604 0 446432.7614 392175.0259 0 371.8662_276.4 C03224;C17080;C17099 35-Dibromo-L-tyrosine;35-Dibromo-tyrosine;35-Dibromotyrosine;Aeroplysinin 1 M+Cl;M+Cl;M+Cl Multiple NA;NA;NA 371.8662 276.4 4;4;4 372.0253_34.8 0 3132995.211 5379695.902 4944139.294 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 3976085.304 4679783.565 3454427.468 3292707.77 4625948.635 4730836.136 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 2542101.679 4126617.853 2855060.859 3185026.287 5080518.152 5202649.137 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3211679.462 3821179.881 2949382.8 3351781.025 5142475.455 4943300.993 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 3615399.707 4403097.097 3163785.037 0 372.0253_34.8 - - - - - 372.0253 34.8 4 372.1176_238.4 0 0 0 0 0 0 579415.8161 402524.1339 0 317797.8696 411163.7229 465563.8579 263174.3106 0 190769.23 642708.9462 443608.6323 228243.4851 405984.6109 202436.4301 399749.6405 224930.7562 163218.4589 421323.0274 468637.5953 496409.3399 130204.7553 124131.6592 0 179885.8877 226167.2277 199512.0265 113707.8495 218159.1358 216612.4653 219502.5625 141025.6831 355899.874 347122.9153 183519.7705 164084.7674 229500.1369 169834.4032 193092.1186 0 0 788640.1192 1136239.685 1695717.83 0 0 0 0 0 335199.7813 3215482.912 1094018.954 0 0 485719.356 0 0 230203.239 1255751.656 0 135755.4391 307226.4887 67870.74924 72331.65621 372540.6583 277581.9575 221154.3672 810184.1393 1133429.594 43782.86597 604273.4573 268132.6931 42951.91795 198075.2063 0 293369.703 313118.1317 0 603086.6937 0 529845.8191 0 514173.9205 414184.6876 461441.1528 322442.4736 112238.5156 66607.64419 89712.96412 1056877.74 1459042.169 1939422.484 0 0 0 337674.2773 0 241579.8053 340729.2777 388935.5674 397889.6497 321393.6199 562639.7107 277948.3008 425600.6261 213009.9924 318871.6354 237075.2356 166965.0238 175865.9109 444250.5978 277334.1622 275639.0971 205790.6056 200899.8388 189784.9674 302051.8446 413222.6346 488930.8435 473643.0745 212035.7223 293046.9608 447536.7314 529473.5664 376178.5601 325572.9009 471720.068 530025.2007 583010.8132 477594.4141 258413.1609 340061.146 240027.5693 449371.1679 422795.9091 116760.7224 183884.8216 2190278.031 3636906.645 619951.955 0 0 0 311193.5909 974684.2327 98815.36495 0 149270.4339 0 0 0 0 0 654570.9391 0 0 0 0 302277.3297 94753.34794 513255.9818 0 535313.1665 574166.4725 152299.3439 0 77519.93707 20181.05663 594327.5003 541536.5142 1068855.91 0 0 2625902.797 270646.3023 104275.3088 151555.7045 75733.3084 106369.1107 138760.6597 0 858877.2187 823070.1166 0 1716803.006 0 372.1176_238.4 C07078 Lomefloxacin M+Na-2H Unique InChIKey=ZEKZLJVOYLTDKK-UHFFFAOYSA-N 372.1176 238.4 4 372.1715_44.4 1148688.319 1631619.054 728648.6102 762133.6059 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1073095.705 962766.2946 1661474.478 1466757.975 1257333.674 1421300.735 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 1091434.993 1232560.91 984436.152 1080299.895 1036950.417 1047990.928 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 945052.852 931082.1505 1067396.512 1112132.487 1324414.933 1057949.036 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 846367.5808 972454.2474 1576184.923 1296935.355 372.1715_44.4 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_[+2];M_[+2] Multiple NA;NA 372.1715 44.4 2;2 372.2217_232.7 2037679.563 2916481.815 2305298.979 3629617.003 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23748.07375 24711.37165 69441.18445 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169535.8137 211811.6981 36332.63093 1247734.006 1850492.739 1505151.369 1773697.124 1716930.206 2456302.561 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118441.5913 354876.804 0 0 323243.1413 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118804.0741 108484.5759 1048617.501 2009623.453 2872893.132 1965541.478 1596197.222 1581769.453 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19075.09391 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33231.90901 0 3122715.464 1754759.82 1501429.052 928566.5874 680256.5644 1557454.256 0 0 0 0 924089.7529 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20575.79579 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3478802.348 2994461.984 2304725.603 739140.5273 372.2217_232.7 - - - - - 372.2217 232.7 4 372.2244_165.6 0 270353.8158 496073.4765 487109.3062 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 464088.8682 448553.0234 278601.2625 187156.7733 539443.3699 515437.7878 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170781.9752 493827.0077 514625.7635 161700.734 219943.6414 520329.4358 524747.404 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 221821.2779 0 478052.7489 502308.8198 0 202588.4155 465997.2326 474698.1343 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30074.63993 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 455788.9427 506020.1906 0 0 372.2244_165.6 C14554;C14635;C15333 Deoxycorticosterone acetate;21-Acetoxypregn-4-ene-320-dione;Percotol;16alpha17alpha-Epoxy-20-oxopregn-5-en-3beta-yl acetate;16alpha17alpha-Epoxypregnenolone acetate;3alpha-Hydroxy-5beta-pregn-16-ene-1120-dione 3-acetate M_[-0];M_[-0];M_[-0] Multiple NA;NA;NA 372.2244 165.6 2;2;2 372.2806_210.8 0 0 0 0 52963.66924 0 308819.6171 275808.8533 307962.5432 205934.303 243251.3083 266748.7835 304813.5336 219902.2557 336342.3911 243728.0495 276895.187 334588.1559 265840.0267 328120.1798 212064.0215 169079.7929 368603.4223 568788.6584 27227.59785 18878.82981 308267.6708 290702.4591 187635.2612 249090.8078 292752.2142 288146.4772 273281.0319 284821.2159 277244.3776 165391.7577 291827.2237 244765.0195 226368.9067 204103.2061 92811.80902 103285.5373 84886.77409 60367.73442 0 0 0 0 0 0 0 0 0 444313.8597 249102.4162 225331.148 216249.161 170834.2366 243165.8356 230124.0956 198965.5016 170909.0745 186356.158 272890.8693 243378.7077 272950.7396 259247.1005 339869.0685 186224.776 191171.2797 258947.7491 195447.569 38125.68981 0 197050.2074 345779.5944 475888.7738 331543.2208 181337.0338 223548.8989 234597.7351 227680.5017 153798.3736 214279.5401 153562.773 232215.1201 255698.124 206061.7914 199513.758 185205.8727 300929.5571 250362.4636 0 0 0 0 0 0 0 0 154834.0452 229619.6545 211113.3975 260509.3138 258217.7633 220290.6313 209279.6668 255989.5435 203086.3313 211327.9048 164264.6018 242585.4951 164162.0469 159312.5483 202203.1742 209698.0581 276261.9103 147612.3005 248870.3538 198476.6723 181758.9973 0 227496.8497 231742.0507 193475.18 187446.9129 215544.5048 174027.3383 227771.419 355633.2764 208149.1114 285886.1364 176832.6847 217522.0575 214643.5743 172935.5984 225681.9139 223568.7109 206699.4508 246324.8675 0 460225.9983 0 0 0 0 0 0 431929.2186 615277.7877 234890.3222 249594.4402 211128.305 263077.5796 230169.5276 217406.7011 212166.0907 213575.7997 217639.2684 216915.2641 190546.785 185421.9969 195454.9255 241515.4928 191548.5782 224321.4273 211625.2793 194751.6861 121325.6917 146034.3596 0 152692.062 200917.2593 160630.9614 184210.2471 191312.0885 153579.648 185565.275 207927.735 183371.8048 203179.0231 200117.1168 184328.838 199173.2348 172579.11 0 0 0 0 0 0 372.2806_210.8 - - - - - 372.2806 210.8 4 372.7405_44.9 0 0 0 0 965035.2071 772986.8778 185846.962 659877.5917 1208223.825 786774.3345 511332.3997 0 555105.8728 500645.8338 725099.9171 0 863831.6547 0 625711.6662 637054.145 1013382.469 699369.8627 631517.9074 498531.3032 0 885974.2803 1028510.313 1391186.016 668768.1184 505076.8165 879614.7474 237197.3092 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118969.426 192474.8265 180392.9956 153398.0495 138930.091 149571.0199 180656.9414 240638.877 156628.9133 0 0 0 202196.8876 372.8563_131.8 - - - - - 372.8563 131.8 4 372.864_277.3 1730816.728 1127661.152 0 0 0 0 919455.1452 913597.857 3150367.116 2987959.759 1929885.279 3324319.847 2433730.397 878456.8052 2886983.516 962173.8862 3544593.827 1966090.27 1611817.236 2905245.576 2205717.557 2379962.109 3463318.934 3057625.024 1078636.951 2746110.89 2673103.345 1784497.202 911911.1893 1405577.402 2255267.035 1413174.903 3071252.228 3828797.867 1123833.219 2982386.259 1416963.747 3647480.02 2033677.454 2448512.567 2688142.531 1585057.584 1756381.791 1440680.972 1482159.075 2292783.878 0 0 0 0 0 0 0 0 287296.1759 806790.1017 620685.8744 996572.4833 1099151.77 970273.5108 1348743.275 650985.0096 1992285.332 8340306.086 5286721.527 4227344.24 3457227.305 3596953.512 2364924.926 2555861.833 2006613.579 2215774.583 2354279.085 2005923.075 2343254.543 650655.9146 1649530.456 2053825.534 2489305.554 2271145.601 2095457.33 1286184.607 1723134.641 2361032.761 2805705.899 2187370.367 2149360.6 2368554.893 2856097.122 2762763.392 2223019.209 2570071.879 1929124.598 2021388.557 0 0 0 0 0 0 0 0 0 2828842.112 2513271.574 2180603.824 2512169.423 0 0 2129980.857 1777532.07 2781556.383 1793611.72 2319934.715 3143433.638 3749941.883 2199618.846 2134209.745 3263647.447 2963593.834 2517579.227 2976936.132 4221347.571 2789155.514 3425279.29 1827656.934 2409048.111 2966117.078 3256875.9 2488637.079 3092391.887 3371337.666 3042605.101 3927607.893 2901252.12 3122210.431 2578203.649 3604767.982 2574143.661 2479839.282 1694509.073 2529105.5 0 0 0 69075.62065 0 0 0 0 205657.3986 1340987.404 1102130.506 2057712.884 2156664.726 1783933.319 2102635.19 2132731.928 2149298.329 2747300.778 1806421.39 1873729.861 1915317.351 1679771.474 1929932.615 2336509.935 2552165.411 2286652.102 2489687.917 2308839.259 2937890.461 3145729.131 4615177.108 2521878.078 1962146.571 2326108.435 2783351.634 3110081.097 7286783.348 3215990.024 2812578.316 3129361.256 2967581.494 2953596.901 1860159.866 3284667.031 2788384.501 69985.57458 71827.11368 144375.8708 0 372.864_277.3 - - - - - 372.864 277.3 4 372.865_148.8 631388.6951 591499.817 0 0 219310.4861 116629.83 509807.458 332309.6319 241543.2312 240424.8432 109371.8959 163512.4076 203307.3551 370033.7181 297592.2008 186938.8606 291885.4375 204468.9336 326873.9503 276039.0915 320672.0765 253977.5282 345184.6124 231729.8596 90197.77514 154554.7696 127363.7209 309294.7175 298724.6345 230008.9116 211891.0266 313899.2454 275789.0782 222989.2275 404350.3203 201703.3375 245155.7823 182350.4853 107597.5743 234201.1986 272029.0474 204661.3595 227774.9448 171974.2328 87538.57512 95176.2695 0 0 0 0 0 0 343884.8421 270668.1049 458875.5292 441093.8509 134775.3443 222245.2423 238846.4777 257185.4347 250332.0033 180174.3517 326151.2052 633588.3873 356611.2054 250498.0889 230991.5001 145789.6079 270775.6259 152818.7331 163118.783 182496.8043 182254.0815 205848.068 227368.7302 297563.8998 124788.249 208755.2516 186556.9785 127380.1903 168589.9983 230282.7768 204350.0952 223461.1442 157380.8244 116047.4817 360034.032 204076.0311 241228.8675 185697.2684 253234.6116 276125.5941 265519.4526 204112.634 0 0 813696.5097 161459.3076 0 0 377451.1249 392682.3727 366449.9532 377087.9934 158870.3063 291182.1698 314137.3953 278407.6911 114854.3564 153562.0991 181844.4543 100247.1 160200.2866 149765.8884 356981.5028 113805.9607 207220.4061 282591.8127 235387.4242 108290.0567 234012.3904 225582.8744 232098.9669 236471.8628 206120.1988 211322.5302 250041.0858 125866.3409 444311.4686 237443.2169 218617.5983 237150.8195 272585.423 227223.7241 241829.6289 230191.4003 146714.4126 439992.6369 225757.6821 213729.29 187358.5561 240840.2533 470139.0821 0 575871.3886 310217.0887 0 0 386142.2173 418693.6232 275911.9598 311944.7366 218396.3074 365232.9936 133488.4252 125016.0972 156713.4861 148636.6688 168297.5186 183647.6712 122295.7498 235651.3262 90740.73544 95463.09605 218304.4677 108603.7884 164579.8567 176543.4779 279121.9651 291450.6376 461102.7982 571562.1934 0 126159.0169 273656.349 186743.1076 411190.9194 336763.6087 509146.2698 216248.4583 296324.603 174980.3569 229988.1855 139157.5654 407356.2657 210161.1935 0 337623.1637 342695.3459 209919.3644 313991.2851 372.865_148.8 - - - - - 372.865 148.8 4 372.8891_52.1 0 158998.1041 0 0 364128.19 398497.7906 147751.6513 226890.7504 289339.8538 435994.6449 449489.3911 461127.3392 190122.6008 326467.3703 191262.881 281716.9826 0 71593.42785 362325.4007 162191.6917 246061.1394 771523.6747 223490.1286 655104.8648 543933.227 543351.3157 239485.3483 218220.799 548326.2276 0 241052.7143 319194.4491 539366.8439 265504.8964 192475.45 563203.8786 339992.5831 723734.3863 300657.2106 782657.5397 654850.8845 1050007.676 428828.9105 436399.0192 428853.0068 421163.5246 0 0 0 172301.4744 0 0 66506.4102 0 672570.4826 0 364863.4486 0 159234.1939 842913.8259 0 240567.0385 161499.0525 418246.1991 300819.5687 287086.2762 0 298297.3831 349401.0317 619253.4407 321329.3956 903328.9184 0 0 271920.3078 313226.7245 265810.9249 417938.9258 239961.9874 237141.6441 509521.5563 603420.3209 446112.7332 481389.1491 264885.3069 700761.7616 68780.1945 323232.6668 202707.476 357431.5373 326364.6513 455041.5098 425856.2454 187253.4151 0 0 0 0 0 0 152797.3803 585589.9369 484946.1134 353138.8481 249543.4076 327562.51 120893.5146 327574.0637 918271.1262 489154.1404 908937.1628 0 287864.0351 205453.7662 221248.9858 0 629956.131 392905.6623 420448.598 303341.1575 262352.8405 0 542902.7254 280540.9176 364231.1956 572159.0592 376777.8419 0 0 365810.1276 339151.4233 0 140176.0033 145980.17 372342.1812 486052.3245 371740.4024 237754.3929 0 0 587109.871 562952.6787 0 0 0 0 0 0 182171.8635 180216.0438 344732.5707 0 0 0 207340.0694 224753.1933 291657.1179 0 0 352495.0978 0 682940.928 487794.939 321182.9229 263404.122 424611.0177 288366.2483 0 0 541510.5189 304202.5065 279180.224 0 330409.1507 775852.1178 600027.5729 505889.1378 323685.3596 0 384681.0261 325349.1837 376826.4779 468447.884 271163.6711 565307.6408 447410.7982 532252.1284 0 0 0 239900.6336 372.8891_52.1 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+Na-2H;M+Na-2H Multiple InChIKey=YVGGHNCTFXOJCH-UHFFFAOYSA-N;NA 372.8891 52.1 4;4 372.9123_62.7 731040.432 1532438.241 942163.3363 799299.9616 342966.8309 437939.1538 399231.0962 468478.2619 452623.5369 340385.5033 442898.0838 361077.3545 284614.3823 475103.9121 428810.3246 399958.6862 351919.9606 382142.7019 456479.4944 376919.6836 449685.4206 402099.4177 412553.2691 517788.1142 436654.4185 441179.0851 430015.6987 433347.7914 372520.9978 477737.5184 398984.2546 442660.135 385380.4774 432496.7806 488351.9786 244376.2299 200991.116 416522.1379 419327.9405 502018.0052 404676.9726 426940.1488 481036.1959 408896.9947 439608.8381 397280.8855 824457.868 726648.4831 0 1054152.447 983105.5987 0 389488.525 431847.6995 438011.1132 401498.0941 530926.9136 484154.0853 452586.3516 310310.5447 467815.1061 334489.5667 480999.7854 563128.0883 512285.0338 432249.56 418869.1484 470681.5434 414757.6966 481994.9368 427856.3398 491047.7307 414671.6605 444317.2035 402802.2586 331616.3182 467655.5808 366304.6543 396717.7113 419459.5714 436770.042 462681.9752 331386.5301 401858.012 362205.0324 340945.6825 346911.3923 460027.7604 413861.8453 383863.5542 473239.6845 422603.4752 510676.8751 417817.7152 923872.2286 677746.1454 1133943.794 811843.8178 953411.7061 1110747.09 448806.3591 414225.6148 471439.4259 374763.355 311065.0947 433480.8793 404058.8953 400781.3882 335979.8796 469291.3156 335745.2602 343448.6555 490168.8565 329541.2796 405844.1516 436666.3296 507648.536 436266.5812 428918.876 446513.5369 455617.4844 333371.4854 332757.8931 344636.7966 440639.4562 408512.7229 442808.342 406255.0041 326912.4682 324094.5285 545559.0842 334326.0817 446529.6558 331599.8406 422875.7261 447613.2032 354078.5243 507512.0628 543516.2839 502742.6632 504082.68 468362.1513 1048041.932 738194.831 1229269.268 1091116.068 677368.9708 753110.8707 453439.7332 404573.5598 503184.1237 401840.1483 514841.3545 523887.1484 450306.9533 536249.4711 572997.4677 378920.9239 433055.0229 399113.0323 490576.6715 559652.4626 419747.9873 349581.9006 465256.3179 432675.3278 357424.0806 375290.6056 528418.7016 321994.7868 308464.2622 403798.4309 372204.4514 441167.1209 276873.2337 332697.4679 380338.7802 444268.0301 304976.969 391354.2672 416168.6229 290785.8142 381805.6232 335960.4853 472346.5835 487264.0774 520655.2149 533758.8284 686906.9912 1356352.005 594232.2623 372.9123_62.7 - - - - - 372.9123 62.7 4 372.9252_61.1 585009.3105 0 0 0 223986.3641 652243.4983 213897.3725 213012.9839 313595.7358 227116.2785 261124.9464 304987.8656 303044.4038 347213.2122 309177.7457 520234.7328 717650.5107 362739.6125 211944.9853 226568.2534 476454.1832 581234.5932 188874.8881 412847.5697 0 528203.1555 260478.7409 302583.5935 107965.8293 312428.6642 198469.2801 250945.0423 144311.4455 124843.1663 331008.9847 287728.5176 172823.2865 374923.6717 258206.0561 251406.2351 305867.9189 434189.9469 299629.0012 431709.6806 522681.0822 535268.9561 0 0 250745.6213 0 0 0 254143.8025 293182.5458 339424.134 363165.4167 443969.4605 343940.0441 409872.9656 513059.5041 296453.5165 146899.9186 514872.1021 0 0 129110.2018 0 370599.1288 241921.0491 303996.8509 612162.5461 0 223008.4302 228649.0915 121685.7349 406692.5984 262785.2089 238953.3227 387617.7914 0 0 283009.0688 265757.4258 391654.5332 274413.0963 360107.0868 0 245901.2628 261225.1384 323100.7144 0 238258.8721 0 419565.4253 0 0 0 0 0 0 289700.0591 187414.6252 381929.3093 262855.6711 284736.6628 325828.8035 0 269041.5038 263885.2763 0 348029.5067 191344.3991 277718.9105 290607.9729 290463.8517 325606.8467 227072.5834 344963.791 257428.2746 307961.2799 234661.297 0 273219.5145 270085.8391 994941.895 424610.2992 241669.5081 289278.2407 138401.3378 745231.7734 0 290349.8603 349668.2377 294850.7628 245653.6832 283213.4297 295972.0967 0 0 383736.4328 315208.0193 0 0 0 0 0 0 0 230614.5467 200944.0549 405142.3999 0 272041.6485 0 334659.9315 0 0 217973.6272 424262.2369 235257.9787 0 0 424915.8477 349827.573 390338.5445 314705.4507 134727.6872 0 0 253380.8441 436511.8499 147577.8052 0 286167.5977 606923.2449 0 295144.4265 238745.5515 0 70326.1646 0 0 0 0 0 0 0 0 0 0 484568.5866 372.9252_61.1 - - - - - 372.9252 61.1 4 372.9417_222.7 0 389753.7592 1367652.53 1485631.101 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 0 0 0 0 0 0 0 1282277.426 1318236.423 0 436452.16 1908392.989 1818408.344 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 1473012.99 1292840.718 0 445262.6936 1863593.03 1800483.304 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 0 0 0 509552.2954 0 0 0 0 0 0 0 0 0 0 0 1386804.201 1659661.518 343331.0778 487431.3773 1676847.837 1702647.667 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 307115.0391 0 0 0 0 0 1329049.879 1304790.304 363485.459 0 372.9417_222.7 - - - - - 372.9417 222.7 4 372.9854_227.9 0 0 0 0 304001.073 396178.815 250371.093 332960.1229 185790.3532 220855.6363 303719.7946 361424.5889 316935.9944 268315.2943 167286.8319 344890.3399 250814.2116 186656.846 301480.5727 350175.072 350097.3887 263733.2727 345538.0247 368499.9216 281431.1532 328267.7262 57985.09504 303088.2939 369731.5261 431118.8337 394983.4628 291360.0535 376240.0942 192875.72 66194.2807 338809.6775 353233.5293 272326.0198 330917.0514 334998.9865 0 252394.0963 183440.7562 148672.9355 314965.751 305029.4061 0 0 0 0 0 0 510940.861 551293.5867 579907.3084 336900.6724 247833.4938 335403.7281 317915.5087 325281.1504 286544.0463 226809.895 0 353529.386 276501.1232 296976.9956 195956.1879 236842.3584 191577.5957 257793.9461 220860.3361 275030.3282 247076.7746 280373.6267 209651.5585 278206.2558 231513.5426 282679.991 246461.6636 216699.5873 264597.1777 273052.6399 348698.814 289928.1622 296332.7182 205014.2898 307004.4303 260744.789 287345.0181 283081.8849 286307.4961 278275.2496 262161.274 241303.4213 0 0 0 0 0 0 389473.0217 462019.1312 188279.6511 375877.9648 341375.4411 320134.53 285175.6823 300078.7264 294808.5483 213587.4284 285201.4719 265500.6543 266210.6265 192159.0119 270537.8159 291705.6058 342258.6586 161683.6081 0 304851.6205 282440.469 253297.325 287427.8718 313897.6976 182314.9747 269030.7937 280983.509 260040.2402 263183.2323 289642.7423 255038.8806 295948.1447 285839.5366 278769.2454 302518.1179 243861.9768 346114.9604 327999.7474 299835.394 302962.6091 274631.6853 184416.0675 0 0 0 0 0 0 497674.1378 334158.8403 390231.6904 445111.0219 320203.1268 337485.1571 297500.4925 264936.7258 371808.6864 193188.2162 211482.3058 210230.6943 245446.8331 244226.879 334637.9448 293352.7139 156807.6054 332624.2699 337387.2475 291424.2203 280077.4723 182201.123 234805.3609 274307.3309 271005.8179 277835.3416 293426.1461 266841.721 259185.84 270670.8038 240632.2898 273538.0875 0 318002.4445 151740.1289 217463.2793 210602.7509 202837.2111 269327.9731 0 0 0 0 372.9854_227.9 - - - - - 372.9854 227.9 4 372.9951_43.8 0 0 0 0 0 0 0 0 1312997.645 610713.1306 0 0 0 0 0 687406.6338 0 0 0 0 0 844344.3683 480066.2044 0 0 0 710988.7605 0 0 0 1077535.669 0 0 0 479554.6343 730847.4358 571032.6426 409110.5604 966271.2615 0 1504316.175 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1057029.773 0 0 528533.0259 491394.2455 1134444.914 791299.7541 0 1054045.479 0 303810.4257 431051.3732 0 578662.4572 0 0 0 388666.9565 1003352.647 750481.364 0 0 615402.5457 0 0 0 846552.8559 0 0 1443245.822 1212808.146 848797.9852 957175.498 0 0 0 0 0 0 0 0 0 0 0 0 858516.8988 0 1049442.886 1295621.894 1367141.942 823829.5147 0 478980.4783 0 0 718301.6898 0 949228.7576 858821.3651 0 0 1621992.721 0 0 0 866033.4281 163083.0218 0 798724.3188 441001.5188 751702.9202 1137272.902 0 338226.1165 522712.3889 925306.8351 793355.7527 0 824518.3659 0 847235.5444 589626.6762 912837.1378 0 0 0 0 0 0 0 0 0 0 0 0 831402.6397 0 0 1228737.531 0 593120.6874 0 938723.293 0 0 0 418860.9519 544120.0696 0 472993.8269 0 0 778621.2677 0 919205.1355 1079773.83 0 0 0 0 1713429.561 1412547.446 474882.9179 746844.0449 695967.932 522252.0313 922322.6318 881103.6285 0 0 0 0 0 239473.7362 372.9951_43.8 C11151 Phenylmercury acetate M+Cl Unique NA 372.9951 43.8 4 373.0015_34.2 0 24595409.1 21293314.9 24805060.58 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 23486579.22 24049826.46 30605953.32 28231458.24 26271458.01 26483371.42 0 0 1436727.098 1247140.931 1357293.456 0 0 0 0 0 0 0 0 0 0 1657809.385 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17203237.34 21096195.47 26301013.35 22778538.03 24283638.88 25482069.93 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 17257415.35 23566028.28 20095268.08 24895576.78 26046889.82 28195541.32 0 0 1720969.006 0 0 0 0 0 0 0 1237029.884 0 0 0 0 0 0 1331939.91 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22149269.47 24902228.36 25700614.43 0 373.0015_34.2 C14346 Bisphenol A bis(chloroformate);22-Bisp-(chloroformyloxy)phenylpropane M+Na-2H Unique NA 373.0015 34.2 2 373.0089_34.9 0 2550524.544 2318831.026 2706999.075 702486.6179 940219.7445 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 435940.4562 749959.2017 658260.7542 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 707478.9754 698664.1161 1858847.07 1777477.413 1725725.23 875041.5268 2279843.351 1394288.217 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1029293.62 0 0 0 0 0 0 0 0 0 0 0 1196754.951 0 0 0 0 249364.9304 616845.401 0 1993926.004 0 853026.071 1583588.717 1677743.721 0 0 0 2959500.608 0 0 0 0 0 468311.2337 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 863064.7571 0 0 0 0 0 482334.8662 0 0 0 0 0 976533.4879 458256.2333 2268126.137 1765531.438 1612448.794 2281291.844 1903548.141 2284013.31 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 819007.4417 0 788627.9099 0 0 0 0 486182.1428 0 0 552918.6574 1790516.062 0 975669.9437 0 0 0 0 0 0 577385.3444 0 615038.3159 692072.6119 972324.5038 296733.6672 0 1458524.293 373.0089_34.9 C20583 Versicolorin A M+Cl Unique NA 373.0089 34.9 4 373.019_33.9 0 12828064.88 20155896.04 20149125.17 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 15414418.27 18099036.74 14117800.73 13803047.18 19134899.69 18786589.12 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 12224786.44 16661852.98 12220018.79 13001530.84 19320514.52 19482110.2 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 12780589.72 15778362.04 11745938.71 11801812.92 18909150.11 19726999.63 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 14533798.06 17806968.82 12353108.87 0 373.019_33.9 C18349 4-2-(5-Carboxy-2-hydroxy-3-methoxyphenyl)-2-oxoethylidene-2-hydroxy-2-pentenedioate M+Na-2H Unique NA 373.019 33.9 2 373.043_190.4 175444.3627 0 0 0 378075.1242 0 513960.4496 0 0 0 0 1323954.422 0 157901.0056 479233.6285 0 1270533.817 0 95404.85592 513477.0768 0 0 0 1801461.725 162784.0963 229504.3385 0 102519.2248 0 309042.0164 369690.3636 0 0 0 87637.93369 0 298550.1898 0 170849.6844 106131.9239 240570.0605 210018.2622 0 0 0 0 521331.5921 731418.5989 783267.6568 0 41400.96326 0 141084.9432 235024.0382 0 644783.111 290926.202 192119.503 443151.7525 1243106.396 0 245741.1431 0 304771.9481 324865.3118 266328.4225 2323589.362 210176.6727 188109.1724 394390.0864 345798.1455 362906.6513 401833.5801 527825.6476 189963.7723 372518.762 376190.6595 355654.0773 354743.2242 270968.4828 514380.9007 363704.2412 318133.1041 346236.9556 137517.3225 255262.5415 0 342168.637 465517.6707 295536.4205 362270.8176 349258.4376 87037.20974 244880.6481 581307.7434 763455.4604 954009.2386 0 0 0 0 349821.8477 260395.2624 462386.4175 717135.2992 2065557.009 492938.3229 791817.2213 278248.335 417974.2617 0 141328.3972 593782.6903 250946.807 0 264959.808 540638.0812 440178.5425 0 210164.7229 63931.36641 168435.8421 269356.4564 327078.704 427126.458 143495.6579 186984.8924 352723.8512 445684.4936 143954.1662 0 319991.0788 916274.2552 602541.0726 525623.6015 140906.3436 665490.7261 293699.5015 642964.2572 561096.1281 0 0 211489.9301 444198.0639 1027057.163 0 0 0 0 0 0 746519.884 224403.7482 0 123010.1189 158828.582 139874.7396 0 863877.5813 0 0 0 107219.9013 0 0 1552713.239 0 341731.7791 359542.2063 0 0 0 156467.4597 2449644.815 580732.5925 373475.3798 286127.8073 0 666943.9149 359673.694 304563.4926 362836.9417 112445.5956 366769.1287 0 0 0 263906.6331 333320.3358 535206.5389 247618.6226 373.043_190.4 C04905;C06686;C15599 1-(4-Amino-2-methylpyrimid-5-ylmethyl)-3-(beta-hydroxyethyl)-2-methylpyridinium bromide;Pyrithiamine bromide;Pyrithiamine;Griseofulvin;6-(2-Amino-2-carboxyethyl)-78-dioxo-123478-hexahydroquinoline-24-dicarboxylate;6-(2-Amino-2-carboxyethyl)-78-dioxo-123478-hexahydroquinoline-24-dicarboxylic acid M+Cl;M+Na-2H;M+Cl Multiple NA;InChIKey=DDUHZTYCFQRHIY-RBHXEPJQSA-N;NA 373.043 190.4 4;4;4 373.0976_19.6 0 0 0 0 410792.2191 384761.2115 0 0 302326.6226 70511.03307 58828.40949 147019.1747 76526.7022 76068.1628 0 85209.1534 18359.11489 0 0 0 37066.43267 66431.17322 6433.685087 51215.94032 382245.9705 360263.6632 18620.31038 63818.87784 0 125994.8112 87986.61151 34578.09446 103819.7573 0 35460.77855 239801.8043 255853.2373 18270.23351 43388.41906 40883.56459 0 91779.56497 0 26863.80332 279188.5168 286780.2129 0 0 0 0 0 0 0 0 42843.89802 0 0 0 0 46594.12373 0 0 89298.20143 0 0 0 33577.89245 0 0 0 0 0 38723.96025 63100.34955 0 0 0 0 0 0 0 0 0 96613.1739 0 80468.56198 0 0 0 0 0 0 64579.19775 0 0 0 0 0 0 0 0 0 42953.90479 0 72270.36787 0 0 0 0 292996.9863 268654.6417 0 171103.2341 0 0 0 0 0 10578.47629 0 0 0 0 0 99578.9951 0 0 301821.5721 246041.7948 299716.4121 64041.62038 0 0 11182.29199 106177.3097 0 0 0 104940.3795 0 0 94116.51543 0 0 0 0 0 0 0 0 0 0 0 0 231799.077 0 40664.74375 0 0 296071.3502 90101.83039 113549.9268 92120.73554 0 0 183914.6171 0 0 0 74691.29902 0 0 0 68682.83955 320882.7765 152916.6157 195043.3119 0 123051.8455 65674.88273 101357.2462 82962.29755 18386.3647 41900.37177 170644.2193 91748.81131 63366.44162 0 0 0 0 373.0976_19.6 C06165;C09326;C19392 Macarpine;Alamarine;Dibenzohrstpentaphene M-H2O-H;M+Cl;M+Na-2H Multiple NA;NA;NA 373.0976 19.6 4;4;4 373.1149_238.4 0 0 0 0 0 0 386393.7535 0 0 244141.1684 234519.5325 360912.3248 0 0 0 0 323048.5451 136505.9173 209674.6248 222911.2752 379793.7713 0 150725.538 386968.5916 338859.5131 340444.5663 0 157132.1092 290598.1157 174953.9763 197119.094 177147.7661 134979.4 232763.8173 215857.3031 148374.9333 144929.1422 267728.4999 198565.5854 174983.6488 266629.1773 190432.6119 252650.7134 171870.9994 0 0 497427.0499 2191619.573 1026677.446 0 0 0 0 0 0 0 364386.5843 233144.5959 0 545544.3548 491671.0281 227960.4128 537295.5773 1827479.466 0 0 482938.736 59135.43223 122157.8279 361714.0738 300573.6808 177559.4476 875318.602 1379856.816 29804.88817 706755.2332 158212.8608 56476.93665 214392.6419 0 365264.5185 417831.7888 0 589760.0716 0 475973.6578 0 579301.6094 464632.9234 478675.1992 273979.3817 107703.7806 0 77427.56361 1162772.483 0 2219726.524 0 0 0 0 0 0 401863.2065 483952.1117 580319.6022 341510.6331 1106345.314 93147.12062 431722.8907 35808.75074 0 0 0 0 609313.7212 59449.32602 0 0 0 627927.5383 308380.316 535481.4746 1027615.913 626154.7497 0 183892.6033 454311.8274 826103.0825 248480.4287 209120.8195 541906.0974 1018215.967 1052193.335 878145.3043 52027.68323 272252.4588 162138.6824 688334.7302 629214.3143 0 0 0 0 1729894.764 0 0 0 1298534.244 0 0 0 233829.2631 0 0 0 1270799.57 0 376371.6904 0 0 0 0 273706.7569 0 322827.4001 0 505672.7891 577702.2893 0 0 40489.14361 0 560275.7411 289464.5302 937237.9355 0 0 2427126.697 197989.7953 0 118566.2111 169563.5728 139856.1562 0 0 0 0 0 658731.0678 0 373.1149_238.4 C01957;C09800;C11673;C16963 Secologanate;Swertiamarin;Geniposidic acid;Gardoside M-H;M-H;M-H;M-H Multiple NA;NA;InChIKey=ZJDOESGVOWAULF-UHFFFAOYNA-N;NA 373.1149 238.4 3;3;3;3 373.1304_75.6 1062194.161 25060497.38 51035492.36 45011365.83 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 48612056.72 48831530.67 20870210.94 14088794.59 49275740.96 48088893.53 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 57085722.54 58568276.99 15727566.86 11494412.04 48780818.13 51573842.63 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 55131701.18 55646005 13454512.97 19352279.71 51221519.85 51024527.87 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 63063530.76 63670374.79 23242834 3221165.222 373.1304_75.6 C02549;C09073;C09151;C09168;C09351;C09402;C10725 Kievitone hydrate;Chasmanthin;Palmarin;Plaunol D;Budlein A;Elephantin;Nortrachelogenin M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=QISUKJAAXYVLMA-UHFFFAOYNA-N;NA;NA;NA;NA;NA;InChIKey=ZITBJWXLODLDRH-UHFFFAOYNA-N 373.1304 75.6 2;2;2;2;2;2;2 373.1851_231.1 0 0 0 0 0 0 0 0 222027.8289 1476690.267 0 308180.6147 0 0 0 1206338.63 383412.6289 0 0 175490.5934 502672.8784 0 0 0 0 0 0 96070.67606 1721560.345 151482.1533 121805.1505 0 0 167267.0588 521009.5652 21579.71677 0 0 0 0 0 212698.3677 0 0 0 0 0 0 0 0 0 0 0 0 510583.7324 0 0 0 0 0 769077.939 0 374663.8033 180636.8267 0 0 0 0 0 0 0 0 0 0 0 0 1103992.507 0 0 0 0 0 0 0 0 0 0 520882.8277 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139526.1417 0 0 516049.1861 0 0 0 0 275815.6612 0 0 0 0 133059.4301 0 0 199978.944 378381.4348 349401.0672 0 0 154994.8375 336484.4915 349466.8266 0 157631.195 1260653.877 1057679.621 1191204.525 1956459.867 0 120877.6216 334748.6585 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1312653.909 0 232820.4413 0 0 1555138.462 0 0 49371.43044 0 0 746920.995 0 261185.2613 0 0 0 240696.2226 168470.5629 0 0 0 85622.6676 0 682470.7747 0 809795.4152 0 0 0 0 0 0 0 0 0 0 0 373.1851_231.1 C20234 5-Guanidino-3-methyl-2-oxopentanoate;5-Carbamimidamido-3-methyl-2-oxopentanoate 2M-H Unique NA 373.1851 231.1 4 373.1947_115.6 0 163498.8711 416665.6975 124658.0728 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238890.8858 0 210139.4019 232751.2742 604332.19 807597.5977 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 593064.0217 0 444186.8056 390660.9688 494381.6436 436600.0012 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382197.9563 0 356517.0296 481022.0641 1019969.563 676501.1021 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303376.2165 507225.0033 626191.9443 0 373.1947_115.6 C08966;C15338;C15444 Pfaffoside A;11beta17beta-Dihydroxy-9alpha-fluoro-17alpha-methyl-5alpha-androstan-3-one;11beta17beta-Dihydroxy-9alpha-fluoro-17alpha-methyl-5beta-androstan-3-one M-2H;M+Cl;M+Cl Multiple NA;NA;NA 373.1947 115.6 4;4;4 373.2015_243.5 29024425.85 17325686.35 14948034.75 13684974.64 0 0 898693.6403 371805.8741 960507.3254 437791.732 478498.007 655295.3147 779878.2232 333752.38 275401.7033 440078.8258 507635.2098 566095.9025 355992.146 502197.0779 437681.8881 595011.3517 750032.0281 1023013.647 1231417.062 1106291.476 529472.1003 453072.769 273079.6592 635579.547 618745.2008 462567.2039 513711.7446 529596.062 756072.7517 692363.3131 617854.0537 769520.1882 613092.5462 620932.0922 414836.9479 1122690.579 2360762.243 699220.8067 668890.1279 613525.3793 13437158.63 12701363.51 7806735.926 7408954.791 12710084.62 12343529.94 0 0 0 0 656811.0733 756115.5024 853019.4634 759862.427 754631.8895 662351.7236 709984.9507 1011932.958 1148524.379 489612.8718 1543841.434 1355037.16 802844.8925 643777.0386 736209.2387 669325.3088 1670641.288 1360190.518 928568.4181 1079140.949 709285.6859 962749.6324 724895.9347 897534.3602 1242987.887 1150394.819 1453325.238 993890.1609 647164.1023 509040.4832 569385.7762 786592.5662 685058.3008 549232.1663 1045312.622 902969.0049 1178960.528 1602615.008 28411065.33 25140148.43 9140127.428 8540612.296 13072610.03 11672271.44 0 0 2415903.469 0 0 960248.6474 889558.7639 1526742.808 838512.3223 735469.4545 1003459.363 720507.1974 753057.3405 649373.192 636470.1953 676356.3761 805228.6989 644963.6666 700618.8505 788988.8196 1062216.814 1118633.879 570910.5578 841834.3871 408452.0819 618909.0636 762877.8267 700578.9248 1052514.87 726706.7935 897307.2299 881886.0332 703423.5277 938657.4901 673894.1544 664354.7945 882710.4782 870547.959 673908.5606 1526850.237 1033492.129 990212.264 26565086.62 25372635.77 16449819.2 8112016.168 11277985.12 10866994.06 0 0 0 0 108537.5678 0 980769.8191 391285.1116 185884.2819 183218.8059 165693.2899 0 0 299938.044 228317.8721 473383.8326 186886.5779 256775.2875 324275.5684 334816.4671 326263.2577 0 437425.4283 0 0 189684.9248 460355.2159 0 0 28566.2352 0 1083226.992 0 441025.0298 0 175276.7799 460425.4013 167667.2108 160382.039 20325862.86 20631583.74 13857576.44 15314180.5 373.2015_243.5 C16781 Jasmolin II M-H Unique NA 373.2015 243.5 3 373.2356_229.5 6880949.065 9441329.029 6432027.909 6337000.352 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 99180.34554 0 0 0 0 0 0 0 0 0 0 7402672.608 5988415.095 6499565.096 5480168.416 6483050.318 7702204.005 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 6861861.195 7233069.521 5029460.584 6650098.294 6071347.501 6807679.265 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 6805810.019 6755839.872 6065261.725 6984325.786 6134617.562 6607744.555 0 0 0 0 529340.3662 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8054940.562 7403478.584 7337101.727 3177283.223 373.2356_229.5 C15324;C15423;C18230 Androst-4-ene-3beta17beta-diol diacetate;3beta17beta-Diacetoxyandrost-4-ene;Androst-4-ene-3alpha17beta-diol diacetate;3alpha17beta-Diacetoxyandrost-4-ene;Calcitroic acid M-H;M-H;M-H Multiple NA;NA;NA 373.2356 229.5 2;2;2 373.2396_193 0 0 0 0 0 0 0 0 0 0 0 282638.7192 0 0 0 572815.6851 0 167661.0458 0 136911.501 0 199946.5458 0 0 204860.9615 0 150686.8542 201636.1321 101791.2132 0 0 197658.4568 280914.241 198296.3019 162486.3651 0 107097.6285 0 149413.8343 0 194208.0763 247508.2842 161612.8218 239404.109 108379.3714 113998.3895 0 0 0 0 0 0 0 312368.3053 221394.3665 0 0 144760.4245 140720.4378 202403.1395 167490.5359 194728.7355 318887.7923 283328.2337 0 0 175223.1747 139945.3068 221871.2106 186776.1971 151032.1541 161254.2213 194378.4373 114600.5547 0 153389.7021 196500.675 213052.5586 178336.1457 196113.3318 174231.7006 165084.3848 571058.2965 513083.3613 587133.1877 194715.3992 193061.7075 162865.2372 156512.7493 187465.6799 178176.5555 214261.8577 195120.5241 160421.1519 0 0 0 0 0 0 0 363877.9515 447197.6865 0 0 251548.3164 61654.50714 194692.5567 89638.30078 98336.28276 0 170872.2304 5982.129043 133867.7606 0 401626.552 297476.7559 271444.3967 280148.9954 241953.0003 297684.4203 336867.8391 214319.8948 314076.673 215146.9895 293166.7019 301592.3789 252636.5185 357545.7147 37177.59488 265064.8246 258944.8331 378312.1531 301874.3546 304683.9315 353005.6012 0 321119.9567 119408.6189 352693.0867 353958.4143 346214.7723 0 0 0 0 0 0 0 183306.5459 206178.7931 177560.7565 919799.62 235791.6792 195108.1788 148961.6801 235474.1899 188269.8889 148393.1238 205716.6862 0 145372.1417 158654.6482 121291.5265 205077.7419 203058.5491 174418.5782 218549.6019 644141.016 174342.7377 138519.4767 161719.0031 189643.6934 154296.0469 177742.179 178999.7443 207976.7842 209410.5673 270850.5864 208093.7671 193905.3873 363119.0473 177293.5796 213687.8754 187669.8563 231039.7481 196405.3993 0 0 0 0 373.2396_193 C09137 Montanol M+Na-2H Unique NA 373.2396 193 4 373.2577_221.9 20437503.28 2088973.26 4619080.716 4673746.673 519740.0033 0 753531.2262 506321.2419 1076291.298 642920.1743 711656.8608 808174.4173 808665.909 744309.1498 559204.9819 701792.6742 758947.1889 843157.1252 817761.5554 968033.6338 914723.8529 894779.6136 886327.5003 1133311.862 788349.697 775278.415 1017917.404 822402.2701 644301.758 864732.3528 852926.1844 822394.3428 895192.2391 990416.8348 785574.9436 1105678.561 1070364.94 850886.0261 788643.8197 802553.9713 910870.3787 851287.472 868273.2074 991697.3965 956623.8296 746591.8017 4199067.273 4089401.804 1906955.449 1857177.226 10930693.81 10599237.95 0 344055.9226 728249.1486 128714.5095 901632.6131 759788.427 804221.7942 763784.6641 801123.3132 2339151.234 5152009.262 292333.4876 625319.0513 474413.1501 1251992.472 2115295.27 775735.2675 673156.7146 856194.1529 560102.9649 957449.4127 0 959044.2238 795776.7901 1171234.44 845027.2997 473053.337 1011106.771 774453.893 1052616 737829.4474 0 1026859.897 1018531.439 1075870.962 875091.1715 1361383.427 0 1219440.479 0 1057308.022 0 9363354.006 9822241.679 1916044.237 1293175.583 10036655.18 9831035.599 330689.1649 328060.157 650359.6715 1095355.789 709931.7522 963273.4936 1830917.67 1083497.293 910779.0809 593476.62 470512.7174 771709.3363 509966.4757 445614.6857 755292.5764 2100475.976 1216391.926 919243.2038 1080858.965 1338768.664 872870.2189 972423.5743 0 1199894.641 1686932.888 1024109.75 1144933.017 1524225.932 2761706.499 768999.4302 982944.4523 1218959.794 1297488.543 1155023.307 1916001.043 0 1139008.429 1045992.55 1526408.695 0 1101824.296 854533.5228 11068694.37 9461009.824 1195187.255 953901.6444 5260028.112 5613409.131 279212.767 414410.255 279392.0005 660545.3171 1624470.005 817100.693 1005566.121 605847.2156 894086.5837 889114.0122 836228.449 733415.1389 792247.1029 742982.5385 820593.0589 1079342.12 825520.7757 902066.6454 778621.2782 847761.6714 734764.1167 688457.7393 759962.4579 743108.9473 646677.6106 931240.0041 963988.0242 827643.4047 816606.5497 1767331.903 840717.6275 714187.2939 801313.3159 1086517.021 781652.4932 936872.7926 17180.22982 643360.5858 939139.2532 6984580.347 6069875.184 1583110.25 18133514.99 373.2577_221.9 C13883 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-sn-glycerol M-2H Unique NA 373.2577 221.9 4 373.276_215.3 0 0 0 0 1843713.976 2258251.518 2597651.61 2871313.097 3979258.324 3607217.29 3365314.543 3511929.76 3642384.735 3586168.851 3818707.221 3361092.037 4001379.625 4410432.218 4781923.895 5185607.873 5202126.274 5442059.954 5451878.358 6411550.604 6328890.737 6504269.622 6719801.095 6790709.577 6295809.232 6261392.037 6486663.28 6994785.885 6530426.54 6958115.25 6877342.046 7125133.682 7038315.939 6914925.583 6965673.213 7296718.775 7309908.182 6731257.875 6531788.083 6682002.663 7210960.967 7522882.992 2568591.988 3500359.878 0 3504943.935 1332083.137 2438571.312 3818850.89 4402145.302 4701498.051 4811763.49 4461679.424 5276143.737 5299098.836 5388532.838 5534667.232 7070931.666 9099194.855 4980106.576 4229078.122 5315915.157 5113310.761 5467985.193 5722782.831 5792900.013 6089151.212 6027834.654 6487183.378 6515813.204 6188364.089 4185856.297 6669244.506 6139773.512 5929500.096 6173957.783 5929285.694 6147892.776 6299549.818 4651290.381 4653656.788 6839179.975 7160622.223 6661550.41 7550845.098 7047210.537 7263212.1 7062830.209 4797942.608 6959351.476 3388076.757 1290921.744 2296787.809 1890479.447 1584400.574 1328049.956 1754760.331 5013850.266 5067157.515 5594796.726 5565687.171 5976803.318 5066942.776 6017523.619 6111118.605 5605820.641 5658458.989 5807279.071 5396962.644 5573788.037 5672793.473 6464284.993 6815934.937 6514915.711 4430054.496 6431079.034 6816721.39 6960023.652 6545345.482 6815604.497 6437173.504 6573213.187 6761087.487 6718212.077 6311512.284 5854488.765 6114308.228 4354814.808 6830821.08 4781645.202 4643892.847 6922835.446 6968187.767 6946555.839 4441357.943 4983508.736 7445513.741 7065851.697 4480899.336 3440443.5 2796762.539 1827165.537 1659008.03 1322856.428 3301193.813 5112273.379 3659278.189 5533992.125 4707691.715 6751721.294 6303122.552 5990386.569 6199634.004 5871635.022 5922942.256 6218546.965 6254107.83 6032290.122 6080081.766 6032242.339 6368212.051 6400631.14 6561013.271 6758047.35 6831497.495 6184000.623 6076615.807 6240156.875 6446985.08 6574319.556 6689641.047 4490561.724 4909021.481 7258370.698 7475644.037 6776766.54 6952829.043 5139802.796 4651190.689 6582941.292 6331091.517 4637874.372 7034873.997 4493744.156 3468403.059 2688353.104 3080717.716 373.276_215.3 C03070;C14991;C15345 3-Oxo-5beta-cholanate;3-Oxo-5beta-cholan-24-oate;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 M-H;M-H;M-H Multiple NA;NA;NA 373.276 215.3 2;2;2 373.2939_205.6 440989.6893 0 0 0 0 0 318401.4646 272127.9732 256845.4678 249433.6591 227228.7175 226839.9712 311388.6536 242106.0203 332378.7967 260906.1268 275644.2254 326769.627 301265.0628 331151.0489 271334.8335 191908.646 385074.5608 339550.2355 54173.478 55787.00453 369287.3057 320778.1857 230101.5555 207089.446 316750.4393 330281.8327 303381.4507 294379.3161 345488.8009 184958.1531 333569.5852 270920.7283 265652.285 244288.2333 146232.4372 152488.2584 89207.31787 80178.7453 37562.05912 18757.09664 0 0 0 0 0 0 0 9695.767833 249438.9647 269899.7657 199030.3759 210809.7334 229020.5833 230376.2956 251792.1796 150883.7357 150630.9322 316072.3962 273633.5448 319852.0227 376646.2565 449924.9921 288926.8709 273137.7928 324542.5988 216281.001 38325.12113 77700.5512 234217.6233 302072.2243 230194.6199 396140.8339 228104.9204 238547.8473 310151.6526 348990.4109 186281.7955 263019.6542 239134.4371 270930.6898 287296.0741 270572.4801 255133.8991 173696.8946 273282.1908 332247.9637 39133.4496 66532.84961 0 0 0 0 0 0 0 0 228247.728 242461.1113 318870.8491 299862.6791 243702.5522 305063.4327 250452.8355 313907.5634 213684.9572 214548.9274 163947.2014 189872.0888 266754.6974 311563.0324 281419.4762 173302.1979 237486.262 222517.9372 87405.30764 103996.6739 276413.2398 302629.6964 249888.2814 181434.7509 269624.9616 256223.0991 209491.8935 280761.1738 208326.0293 250734.9061 229312.8232 317231.2881 194144.8591 284058.8803 260720.1217 297455.787 245629.5526 310454.9865 392107.6026 0 0 0 354543.6906 0 167566.6437 0 0 0 219140.6737 280030.7283 251137.1126 329411.9247 241830.7168 231900.3788 209374.7649 256885.0238 263262.8025 258038.9908 0 161290.7815 221800.2788 306725.7331 223394.7976 268848.9509 284645.115 148752.3893 140997.5532 158205.8826 155968.1642 156287.2458 245148.3349 161800.512 203899.4211 190306.6081 168395.0113 253202.6988 292251.076 214900.1782 189129.5321 203506.2724 198726.8639 256283.5981 215241.7762 481371.4561 0 0 0 0 0 373.2939_205.6 - - - - - 373.2939 205.6 4 373.3123_269.5 3605489.447 1478724.345 1032358.544 767888.0802 2183977.7 1353976.801 1478486.999 974583.6632 805788.6385 941450.0694 1244107.657 1456451.044 1287987.429 610005.8496 1086457.303 433032.0628 384131.9388 506203.7838 1118564.951 823678.5187 682931.1103 809130.8002 834463.7077 999461.9316 997765.5121 844023.5224 677560.391 364471.6281 434460.5115 485715.1331 419279.1422 562903.5002 560472.4395 686882.4956 384850.1736 685473.0053 660952.2136 730733.1007 727997.975 658296.3855 579402.8487 431279.8615 245285.1183 506850.1951 652824.3112 750896.1758 947822.6716 941996.5841 1128807.636 2255331.514 1331266.96 1015033.986 2742588.885 1896464.613 948656.6889 412736.6285 441622.5829 594966.0989 731387.5768 654090.1601 649764.9242 772391.9694 925680.0778 2439930.779 1214140.756 911746.9539 741038.1389 648882.532 1022157.479 571239.2479 720727.9765 664937.3204 964895.5957 1901936.89 698827.8562 504650.3003 527002.9735 832704.0251 467304.8756 389878.4038 252944.4914 293498.7402 346137.0124 703169.9553 1207079.553 546640.6732 540254.3427 620396.132 661423.9266 835575.5853 611166.1171 707964.9515 666290.1611 1176539.286 297475.6996 837153.4979 1714288.486 1869798.058 1182584.755 2658102.839 3124707.061 2338818.44 1107998.385 710557.6052 850577.9304 908126.8476 1316920.973 847532.6441 775178.9659 391970.5836 326402.4913 428679.917 528250.6093 290173.957 179667.1966 429755.3798 531700.3345 618836.1358 710228.5129 732014.4905 1169920.107 1122296.668 527922.5306 547199.4329 625431.4969 969626.8996 832496.0994 654959.5903 405844.1553 633296.2621 851793.95 722042.0478 605912.3367 753484.8909 577740.8198 972799.2277 588503.8949 888437.7353 710482.9343 525717.2068 1465884.23 635495.8421 488140.5429 445263.432 0 623702.3424 1708415.948 1910944.355 3161720.835 2174513.455 1444204.517 1369229.292 829251.5702 465948.3524 691098.5924 271278.5162 248045.7145 192541.6151 188468.3893 710765.8792 746240.2525 908831.1057 1018292.207 772817.5552 570421.9929 703612.3633 890774.5286 848172.6759 744216.5099 317996.1998 176414.3985 267981.946 232074.1249 557053.457 1021978.14 1040601.306 743459.6775 1284081.506 1551604.3 794947.6538 715913.4046 844054.7739 711313.5323 449028.2074 101922.0312 442620.5768 1433721.59 1545941.371 1467447.97 1218768.468 1400195.512 373.3123_269.5 - - - - - 373.3123 269.5 4 373.8718_150.5 0 0 0 0 0 0 219914.9394 241517.8072 0 0 141360.5852 161237.0053 177087.373 0 261970.4254 0 245803.9627 210507.2216 59173.73214 0 78190.95336 88681.65887 389070.3207 235789.8147 0 0 323413.4307 255293.2534 97443.23335 85434.30573 225769.9423 173776.8724 208080.2487 221415.2727 167467.4941 0 231308.3136 158631.1444 183588.1614 0 193645.0636 0 0 0 0 126833.8096 0 0 0 0 0 0 423133.2506 166070.5362 159753.3666 258822.9713 174086.3683 271891.8021 58302.80953 130966.6881 51107.13786 293009.3206 0 0 0 234625.6292 0 283499.0218 217319.6611 64327.65693 217507.2755 107861.8697 153532.3071 144140.2268 292340.6949 83144.9801 229381.3313 198707.1478 173544.7124 104324.2179 313713.2277 316425.8061 145527.2222 110238.2162 157093.2956 167552.4135 0 208601.5801 140143.2115 204846.2219 237949.5665 134129.4183 239244.597 171858.9465 0 0 0 0 0 0 194072.1929 77956.72309 221657.0328 209820.9547 232468.8473 124666.5069 69024.0337 295866.5904 134205.2479 236649.1429 121883.0507 213813.776 259144.975 219026.7324 310529.7532 198867.3023 141134.6812 229180.1046 186595.1226 51972.26092 181673.6915 80048.33128 281193.205 270088.5874 262755.5456 231480.5451 281508.2789 50556.61932 0 204421.8017 130241.0863 0 0 291778.6629 229202.9229 329037.1451 124406.1968 151700.7892 0 0 265454.8483 0 0 0 0 0 0 0 146658.3804 0 97792.80888 163101.1581 132006.7569 194883.6968 233781.2545 231442.959 63067.43667 0 136420.6952 251651.3095 0 278326.7814 0 0 0 138957.5399 128991.5536 373165.937 166875.3092 0 0 0 0 0 0 0 0 0 183902.0369 0 0 0 0 0 0 0 0 0 0 0 0 373.8718_150.5 - - - - - 373.8718 150.5 4 373.8829_156.3 662189.2168 0 132800.3442 0 843781.7718 931203.9736 2011412.887 1425002.955 1400435.471 1220125.513 1132789.744 1172918.191 1237287.289 1461829.169 1774998.029 1156214.147 1614632.094 2246027.663 1708353.608 1969280.644 1592859.364 1085403.164 1990180.431 1817510.466 1052696.822 902075.0049 1873602.024 1416006.995 1528697.037 1062559.889 1766033.474 1612561.876 1487562.801 1561157.421 1428938.844 900589.8057 1587662 1231764.483 1297332.802 991578.2642 1059092.294 612155.4586 597871.8114 822058.7887 675763.6147 668230.6201 0 0 0 272984.5344 313426.2033 331202.1046 1735898.172 1928418.294 1682637.021 2037551.434 1957321.897 2060258.524 1944920.962 1816219.083 2259488.489 1991738.754 1361550.853 1160249.974 607433.5177 1054080.485 1167629.574 1080288.149 1210477.649 1394855.95 1377560.92 1050169.683 1756592.036 1769269.548 1402455.529 1123183.138 1163533.297 1267098.904 1327237.917 1134741.252 1218625.199 1251608.168 1174956.668 1164187.643 1403445.367 1054978.131 1355247.147 1338800.94 1463915.78 1186081.369 1501928.677 1272181.746 1125191.182 1063876.855 200480.1813 161671.9228 272447.6106 0 0 0 1788709.927 1984810.11 1272546.036 1707930.156 1526664.719 1717461.163 1744497.415 1686873.333 1525558.713 986949.8122 1148274.43 1644882.375 1068100.372 1110052.252 1580182.402 1467851.022 1661308.424 1310430.596 1365943.088 1380517.917 2084682.339 2095463.85 1590614.026 1395796.61 1019507.914 992583.4438 1421312.899 1160449.581 742722.9292 842178.0206 1071424.751 1237214.741 1044505.734 1467959.169 976938.0518 1195838.584 1245661.554 1347775.33 966692.7306 1272957.267 1121187.285 1018578.214 0 163155.918 0 0 404114.8732 436766.6641 1837826.001 1962810.159 1468654.374 2030833.886 1774797.737 2032022.007 1710045.168 1575940.606 1478810.795 1254202.443 1726254.116 1618150.932 1559871.802 1340027.889 1245488.602 1357034.658 1138008.176 1575758.848 1711055.835 2048628.431 1677568.916 556246.677 758224.7769 532115.4897 943613.672 888195.7889 828650.5739 798106.6926 828353.0655 1099365.082 944720.0017 821016.2777 1042525.663 1153247.114 921665.4888 730350.3402 592243.2854 925831.0853 1013125.42 0 534399.8953 0 0 373.8829_156.3 - - - - - 373.8829 156.3 4 373.9765_26.5 0 1204489.571 0 2026610.302 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 2286556.359 1334608.859 1757289.798 2041398.422 1901493.191 2699233.796 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 1142530.951 1700263.206 2121326.662 1912792.623 1688086.518 1742237.236 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 1742290.302 1726326.42 2423843.134 2494384.592 1494558.427 2079740.134 269925.1114 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 0 0 0 1883148.676 2161251.268 1841860.811 0 373.9765_26.5 - - - - - 373.9765 26.5 4 374.0045_36.5 0 2415954.96 2391870.643 2869182.798 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 2528092.291 2821842.098 3141439.515 3349908.929 2426478.93 2818041.876 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 1556642.491 1751620.388 2257535.917 2589485.407 2863362.632 2244376.854 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 1329546.509 1961608.79 2129925.393 2896079.528 2573961.398 2536295.835 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 2370080.506 2557064.597 2739982.322 0 374.0045_36.5 - - - - - 374.0045 36.5 4 374.0478_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 88691.14745 72050.71835 0 0 65162.99828 0 0 305676.3349 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112118.0412 0 0 51273.36955 0 0 0 0 88495.04622 80962.17093 108505.7444 320261.5867 129557.5001 194553.6581 0 161731.3675 261719.9249 74631.928 61156.2859 84269.82715 127720.8573 61141.11455 0 106088.0391 238976.5645 0 138560.4785 313749.1359 0 0 135145.1058 303330.0643 119069.5506 410444.6017 114740.7113 0 0 0 0 0 0 30037.46659 469587.9592 87785.92352 56299.84202 199507.793 0 0 0 0 571173.6368 0 0 147986.8496 0 334651.9862 178019.3859 186389.0363 114635.6662 104110.782 38691.92133 32099.6895 362934.6297 285301.5935 114828.5695 214835.7253 72381.185 56938.26539 119143.9208 207530.2618 166634.0952 421175.2231 54911.78176 272861.2172 42511.80634 152139.2653 49497.39221 83323.17548 46101.93886 0 61169.70705 128377.7514 208275.2371 0 0 0 0 0 0 15700.86984 0 672057.1112 433659.8033 39767.10124 135718.8419 332546.2101 65032.96304 143460.4811 28397.85093 331705.124 164561.0292 147382.3584 119017.4704 196196.3517 524493.9112 56957.85265 201650.419 0 0 0 208065.9229 118797.7395 29293.41388 0 178584.6014 129376.2778 393488.2546 346847.8649 78725.57125 0 160758.5906 151007.0064 163690.7672 42448.77549 108849.674 151611.4943 257493.5215 107118.2675 0 0 0 0 374.0478_19 C01304 25-Diamino-6-(5-phospho-D-ribosylamino)pyrimidin-4(3H)-one;25-Diamino-6-(1-D-ribosylamino)pyrimidin-4(3H)-one 5-phosphate M+Na-2H Unique NA 374.0478 19 4 374.0662_54.2 0 0 0 0 1393578.428 1419375.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1410408.866 1428814.507 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1339369.076 1361251.794 0 0 0 0 0 0 1361809.442 1422477.686 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1201196.076 1156750.586 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1635224.413 1467386.603 0 0 0 0 0 0 1180481.157 1177172.899 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1173432.706 1179511.687 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1214600.012 1196420.131 0 0 0 0 0 0 1235772.367 1214395.336 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1086818.384 1067447.96 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1302484.449 1366489.062 0 0 0 0 374.0662_54.2 C07502 Topiramate M+Cl Unique InChIKey=KJADKKWYZYXHBB-XBWDGYHZSA-N 374.0662 54.2 2 374.1109_175.5 171523.1486 108268.641 0 0 0 0 197909.0541 182761.6456 223953.4084 122689.5004 143348.1859 204617.0508 87798.79797 118722.0864 170024.8831 250039.9189 88013.02025 381682.5262 135365.1794 237314.7709 136935.2825 243288.9057 228372.9261 325986.4519 0 0 168303.3618 223743.4878 218420.6232 324248.1542 140703.0999 126043.0686 119181.0727 160534.1475 356031.7731 204408.4207 340297.6192 124808.4943 159119.334 134434.3019 144405.9622 172861.8229 537248.3431 134187.8172 0 0 0 0 177680.5338 0 0 0 0 0 142281.9944 185253.0487 145429.3281 167530.8978 240532.7502 199682.4166 132718.9518 174159.3015 107593.3317 143348.7057 247797.9928 116790.0115 155386.379 121930.5485 144074.956 130116.0568 463335.4311 161957.7487 0 0 415424.8288 124655.7305 107543.2712 419770.874 131643.7726 432499.6805 133355.5415 187559.3167 413040.6059 203962.2126 111458.9458 227236.0937 151005.2168 288623.9188 176765.1852 275265.7452 213869.203 262830.5768 65033.71966 72543.03809 0 0 0 0 0 0 0 200133.4081 198733.5235 244579.2841 237339.0114 211682.2466 203093.3516 359595.3815 416802.2424 194784.8033 148716.5133 154624.2989 233002.7136 241473.957 83378.58981 188266.9107 176330.9989 147598.1518 175854.3423 180245.4321 0 0 211459.0449 159152.8728 174554.1252 190007.1443 216988.3288 125903.8892 141960.6285 140670.1598 190247.8257 196643.3607 244449.8675 212010.9984 241143.8606 202825.4423 625869.9499 131697.0486 249316.9416 173471.3954 19751.9913 25660.78532 0 0 0 0 0 0 158625.024 134345.2699 182294.3955 237913.2191 135368.5338 182483.9966 204804.9549 192539.9245 323973.4174 201889.8377 115809.6813 152678.3677 141343.0481 122370.878 124971.6566 172171.9409 461208.8709 131534.5164 200025.4266 103814.0841 114041.3183 125900.5357 116543.9699 116438.3587 87837.9028 330233.9965 82957.1292 302410.4478 107844.7711 175925.7105 395844.3002 393922.5099 107481.3689 322547.2511 380203.8709 241984.2379 104730.4895 172257.1782 0 0 0 0 116971.6119 374.1109_175.5 C11797 Tifluadom M-H2O-H Unique NA 374.1109 175.5 4 374.1341_75.8 0 4156538.012 6554185.537 5834975.441 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9196028.712 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6129750.913 6318483.31 3677049.34 1006626.45 6066751.605 5548590.645 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7891324.283 8157253.801 1526585.657 1750295.619 6676649.036 6632868.587 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 7800730.81 7980704.892 1988615.424 1845110.24 6576370.448 6754482.819 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 0 0 0 0 0 0 0 0 0 0 0 0 0 8955786.596 8928703.95 2460441.517 0 374.1341_75.8 C02549;C09073;C09151;C09168;C09351;C09402;C10725 Kievitone hydrate;Chasmanthin;Palmarin;Plaunol D;Budlein A;Elephantin;Nortrachelogenin M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple InChIKey=QISUKJAAXYVLMA-UHFFFAOYNA-N;NA;NA;NA;NA;NA;InChIKey=ZITBJWXLODLDRH-UHFFFAOYNA-N 374.1341 75.8 2;2;2;2;2;2;2 374.2071_219.5 4446789.273 3747665.235 2782967.792 2258637.644 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 0 0 0 0 0 0 0 0 0 0 0 0 2162650.237 2037174.989 1129531.476 1117041.54 1455571.11 2044525.631 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 0 0 0 4308479.519 3172659.086 1178244.817 1110632.941 1716906.026 2026611.154 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 4129656.124 4373424.934 2487829.51 1929812.328 1921319.215 1786070.939 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 4839545.204 4431316.978 2786706.205 3018712.36 374.2071_219.5 C08012 Levomethadyl acetate;LAAM M+Na-2H Unique InChIKey=XBMIVRRWGCYBTQ-AVRDEDQJSA-N 374.2071 219.5 4 374.2186_117.9 0 939205.0226 181495.854 944351.89 246632.7241 340232.4419 228976.9215 275725.4965 0 297670.7637 307656.0409 331099.3825 311908.8338 323754.3778 0 272655.5328 333793.4842 0 223593.2432 245708.5769 222371.4796 244586.9301 0 121511.2247 369514.9836 242839.6009 295468.7612 311560.4049 340386.1993 277090.2704 282059.4353 292789.4603 313749.9635 409913.0279 238167.581 0 302293.8565 208016.5125 217043.0446 291104.3505 308469.0415 266242.6884 200741.7403 246491.3163 349877.0205 392691.3473 135934.1619 140574.9778 114500.5081 531229.8916 374288.1803 58238.74354 374389.7123 510431.6611 532533.7168 484147.3782 343161.9902 0 0 610273.8755 494531.0973 333608.2807 557105.5502 390364.6219 434187.8498 216027.3864 0 487192.7809 278179.8993 424801.1409 342292.311 0 241099.9441 347190.2551 236799.8178 534198.4518 0 386554.1235 253016.3512 0 382927.8252 246620.1179 0 0 509768.9296 0 538249.7417 455953.9624 657125.3067 0 381513.591 349024.4874 342325.6002 499574.6813 0 94607.69789 493390.6664 243495.2141 0 429871.3519 0 256556.2579 0 0 285029.2629 492287.8392 516283.9566 416944.3942 417671.2819 388495.7952 232987.981 707483.077 255327.7235 0 440765.8468 424627.88 324363.8293 246197.2252 110892.8916 415162.4606 287605.1273 0 439380.8786 310771.1459 189836.0776 0 374514.0857 0 0 230934.3467 0 0 0 180280.6794 375463.5681 308351.1272 0 493897.4603 240833.4876 451415.6934 468561.0701 365163.6392 0 0 459637.876 561213.3176 0 22728.46768 393379.0075 0 355406.8952 0 752786.6844 380355.638 583670.5196 276194.4565 0 295004.7301 218519.5835 134043.636 594576.2513 459338.5113 335367.0032 766668.8622 397633.8718 532988.4564 451456.3073 362607.6199 332865.84 410426.6449 157554.1583 132688.2378 335666.6755 0 346375.8332 0 354022.2859 271395.2335 236751.1323 358083.3255 230077.5833 473969.8697 0 338576.1078 476087.8512 308777.2802 526916.6575 375640.6119 347259.0414 0 0 374.2186_117.9 C08954 alpha-Hederin M-2H Unique NA 374.2186 117.9 4 374.2394_226.4 965230.3838 2788102.778 1631076.32 1189489.198 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 580007.2046 975008.1902 2280918.056 746581.8872 1416986.83 1257019.65 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 1201651.512 1129542.076 664468.2271 758921.8539 840965.861 1078358.009 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 1165411.112 1202404.933 1268552.31 1128289.096 916104.2789 1093721.488 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 1422900.643 1516227.94 0 407949.345 374.2394_226.4 C15324;C15423;C18230 Androst-4-ene-3beta17beta-diol diacetate;3beta17beta-Diacetoxyandrost-4-ene;Androst-4-ene-3alpha17beta-diol diacetate;3alpha17beta-Diacetoxyandrost-4-ene;Calcitroic acid M_[-0];M_[-0];M_[-0] Multiple NA;NA;NA 374.2394 226.4 2;2;2 374.2429_175.8 33032334.76 31093678.57 4560069.326 3911604.773 4715846.639 3760606.016 32993711.01 32740290.45 40988811.5 25664094.83 29660996.87 35603425 21868700.76 27056662.83 33263002.23 40842231.64 18663313.18 58792202.7 31326482.42 41098594.48 26134862.69 40743925.9 39735416.74 56021011.37 2584038.376 2638510.856 31750486.49 37656565.94 38912517.86 57821725.7 30196841.95 27435340.55 26907941.49 28388681.03 54433971.79 41054009.78 55221613.88 28406220.69 31890381.78 26258385.44 27796849.24 32589562.8 75299164.32 25010623.7 5001033.213 5155688.857 3878035.782 3726339.653 39727923.53 12588665.13 8813284.054 8854834.388 10351993.84 10241366.24 28728377.79 35655819.34 29430709.77 31249152.47 42232277.72 37898001.65 24696343.97 31147534.07 21689944.41 28082548.42 45472071.12 24168498.28 30399163.34 24090122.75 27711201.59 25252787.03 77245391.94 30677549.96 8630407.246 8383424.04 64707654.93 21288525.55 21413123.36 67285115.18 23207124.11 68844603.79 25365635.47 33256621.94 66527312.48 35314634.34 20870000.01 42105829.5 29006865.74 47357096.92 32640886.56 46389615.29 35996949.45 43716794.97 13136723.59 12872410.48 8795700.541 8796935.939 13142716.49 13024328.48 7075791.859 6988264.19 5161863.269 4961191.347 36840148.8 42542751.87 42035850.32 36408176.79 33866589.37 56501177.65 65385406.44 33401797.09 29010220.07 29218196.52 40465448.65 40334067.31 22011946.97 33298224.14 32982398.22 30837677.03 32313533.56 34174129.69 3354407.428 3441638.215 36127086.88 34309150.65 31089430.11 34189550.57 37240628.47 28468539.66 30997121.1 30914896.25 40320311.71 36423057.45 42986750.85 38353257.4 44972668.14 35887021.65 96050073.3 28008319.29 43752283.44 35825108.78 10555208.99 10633354.85 6267127.576 6616210.171 12398025.85 11223674.08 5980221.277 5768570.754 30503308.03 28865378.15 32398977.76 42084516.58 25787627.23 34859967.59 36927001.18 34523350.92 56966471.04 36900094.72 22410502.79 27747193.87 25508870.96 22947556.99 24855250.06 32168636.5 77340695.3 24681846.2 35003920.45 20254789.36 20883116.79 23236141.55 25300246.4 20914540.14 24088208.37 56489676.15 16738981.91 46241116.37 20431689.9 31402200.86 68559210.8 61727420.53 22933018.23 55016638.03 62860549.61 40007184 21559101.98 9240377.287 9233558.265 5303628.318 6105382.305 12401188.27 23045841.97 374.2429_175.8 - - - - - 374.2429 175.8 4 374.2612_226.4 4226766.827 0 824389.3421 791008.1571 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 657805.883 686848.0925 0 0 1673713.775 1465976.136 0 0 0 0 0 0 0 0 0 0 547500.5792 0 0 0 0 0 0 0 0 0 0 230856.0215 0 0 302321.3262 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1171509.495 1098804.02 0 0 1148783.442 952160.1501 0 0 0 0 0 0 0 0 0 1536640.96 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 1360125.606 1581853.703 0 413229.0611 996772.5353 1020531.92 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268628.8684 0 0 0 0 0 0 0 0 0 0 0 0 240946.3633 0 0 1574704.398 1422345.169 0 4279342.227 374.2612_226.4 - - - - - 374.2612 226.4 4 374.2797_222.2 0 0 0 0 0 0 0 417919.9218 0 352697.5318 0 398296.8022 367880.1722 0 0 547261.7137 410340.42 0 517193.1169 0 591062.3374 669529.5485 0 543396.4674 685798.2643 761408.6694 807293.2129 510623.8893 480917.9968 738010.9796 809919.9665 751810.4531 686437.276 597011.096 621633.0148 0 688149.3219 630075.0601 635474.4643 682504.1754 746082.5774 0 0 549745.0158 723368.7278 711060.0099 0 0 0 0 0 0 279186.0392 295282.4403 366936.2356 426737.843 490176.629 0 490332.8905 540186.3321 611306.5988 682607.3046 905212.2012 623921.4339 468428.5247 535430.6584 0 673076.4853 603459.4451 554892.768 582881.1119 557836.4242 755654.635 674458.9863 670256.9621 687871.8426 723842.6696 670230.6751 671930.2427 582625.8685 578681.8462 636349.6639 0 639795.5315 749688.137 548875.3186 654101.8209 678942.541 759993.9358 728765.639 712402.9604 831549.0737 815046.6846 662634.0591 0 0 0 0 0 0 360597.1518 361968.8896 436909.2076 0 588950.7213 625565.9658 597624.6976 613877.7597 712939.5717 554081.2397 569535.6317 623412.4312 554858.0371 443197.0163 637739.4359 460817.1292 692465.8379 599769.3269 687378.5342 753713.4628 770306.8034 783330.5009 620505.8469 745481.1611 592679.8796 628224.7624 673346.5 617737.9987 494986.9933 672803.5855 0 598190.2661 519472.2008 783685.6217 717174.3045 779344.962 0 787693.8146 663804.9542 838747.1464 764923.5917 772014.1326 679515.2581 0 0 463122.5991 0 0 479735.2749 0 460292.1075 424166.4652 766303.7305 823852.7075 616999.0459 516471.5386 0 473503.6475 577635.8848 730324.4568 564714.5028 617381.0873 684338.2774 596324.9637 670979.4015 702633.3861 624585.0665 669552.1464 715605.0622 624968.3975 550590.8993 632284.8935 652737.166 637846.0946 616040.8796 700942.732 651625.5384 669800.7151 684057.7913 843775.9252 853732.2145 702634.3533 675246.0142 591023.454 514710.9242 661740.4474 774229.2359 540790.6506 0 0 0 374.2797_222.2 C03070;C14991;C15345 3-Oxo-5beta-cholanate;3-Oxo-5beta-cholan-24-oate;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 M_[-0];M_[-0];M_[-0] Multiple NA;NA;NA 374.2797 222.2 2;2;2 374.3283_247.8 635578.5538 413988.47 166043.292 109690.7076 195981.7752 192994.8738 890328.3763 752909.4302 667562.3362 676743.724 745766.3669 710974.7967 703203.7197 651192.1302 754852.618 622549.5705 530673.7562 930485.544 715574.8369 716983.1947 632270.5312 802893.297 766048.4763 783571.3428 228178.4294 170890.2412 780636.0551 727293.389 591285.5906 563749.5181 966371.6046 1063892.01 790821.2605 807566.1544 659517.5668 462923.3223 772395.9905 977661.6231 954481.7506 937909.2745 513910.0302 589590.1488 737342.4457 657085.8619 555882.8858 182166.868 0 2781456.558 0 551312.824 0 0 222220.1889 0 655309.9658 719583.0365 642376.7235 597505.0597 650311.9407 792034.8978 766066.2695 647356.7893 474433.1463 326157.8404 901876.9593 0 792885.721 733530.9809 0 0 644884.5754 662967.7956 457091.5903 410552.3748 608362.3159 668507.8276 897078.1705 978641.4447 788442.0498 380019.5514 843763.3772 637962.9378 0 0 629361.8224 757619.6323 726135.1048 563672.7709 646024.9928 538652.339 852647.773 643585.8915 374602.2882 478336.7748 0 0 0 0 0 0 518036.4883 0 1340945.649 572436.1137 859995.0814 630588.0113 891287.0347 658591.7217 0 366227.1373 0 1594235.497 0 0 640454.7644 745547.6285 755263.9038 0 535434.7774 493023.6642 180291.4977 1212478.796 799348.4918 805405.3907 588442.9895 446933.6056 446084.2722 0 0 722797.1443 0 856241.9094 1191102.181 860749.4946 776201.9069 551737.6604 731355.483 740760.681 554916.3627 813751.846 310705.3391 0 0 0 0 0 0 0 0 0 677252.0059 1272204.11 312944.591 650644.0937 755431.5867 890489.8993 0 0 753220.02 0 624278.6523 676922.1293 536855.8493 509483.0649 0 1586007.89 557831.4679 0 0 865171.2934 913355.9196 604015.3464 358381.8915 0 683006.2609 883448.0804 687352.1522 0 936783.8335 676428.4761 485278.373 768928.358 0 1203999.52 1204413.317 717913.6464 93325.7932 0 0 0 0 374.3283_247.8 - - - - - 374.3283 247.8 4 374.3752_175.5 185467.4459 0 0 0 0 0 156189.4587 164559.1648 236307.1894 127360.353 171262.2821 194863.585 68130.39076 124523.7425 167706.1295 257975.5052 38210.11703 429618.6803 105806.0557 271873.5116 130892.2634 262064.7212 266699.2548 351017.2895 0 0 154778.6126 234376.8664 216725.3061 418183.2611 124168.367 125711.3467 62060.50244 125960.6956 378400.9174 204749.6309 352116.4495 120757.4014 174288.0356 95245.48898 107591.458 162349.9225 564678.9568 118217.5587 0 0 0 0 0 0 0 0 0 0 154049.1784 193328.9837 154206.205 161609.6139 248013.8094 222856.8528 124726.4364 163986.1362 116600.8833 145794.721 259308.1436 130862.3074 155545.1302 133094.4008 136123.5887 0 512158.6085 174216.2781 0 0 418709.213 112906.4321 100290.6059 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676942.8536 417661.4062 704812.4575 611881.1058 0 0 653954.0747 0 714558.6034 581217.8764 814925.4255 697127.6707 557935.2287 515692.4253 0 0 2053134.152 0 0 0 577144.1736 710704.4416 969756.1401 788070.8265 601917.493 840535.8049 676039.8747 908526.5585 790693.5635 739884.7869 0 0 0 1052166.501 951167.8184 854646.0864 824152.1942 599855.4641 679259.0447 660419.7767 0 0 0 0 0 484019.5831 552150.4048 0 0 311665.2445 0 0 465128.6881 0 0 0 554201.1063 0 0 0 0 0 361898.9359 374.8577_70.5 C07967;C18451 Bithionol;Tetradifon M+Na-2H;M+Na-2H Multiple NA;NA 374.8577 70.5 4;4 374.8946_150.4 0 0 0 0 0 0 113662.3351 0 0 0 0 351360.0211 0 0 0 0 0 171164.9609 417000.0916 0 0 0 0 447340.7105 0 277293.4059 0 265270.7156 266329.4264 0 436678.724 0 0 0 0 0 0 267867.1605 504686.1413 0 0 0 0 0 0 0 0 0 0 229326.6459 106956.396 0 341974.2733 402818.758 0 492055.7762 412531.1468 0 0 476867.3157 435518.7578 532767.8875 91077.23334 0 526571.0619 565828.3454 0 357696.6797 0 231921.1646 473331.7722 310914.1224 400120.9264 436403.7401 0 160185.7767 426265.4293 0 0 0 0 267423.2835 425552.4727 248333.7858 0 291525.407 0 0 429159.6529 402776.8481 381607.4469 369655.7995 0 0 0 0 0 0 0 0 0 401509.8539 0 0 210185.3853 0 0 0 243464.8853 171879.7316 256166.0454 462032.9167 0 323940.7969 415470.6689 437385.6309 313325.8727 486605.9459 224499.5975 0 696018.7136 367123.0065 430893.3126 0 384034.5797 0 0 277535.7349 0 140878.3426 268891.0543 151987.0472 0 0 0 0 435404.5469 0 0 290266.7061 0 339440.4073 0 0 0 0 0 0 0 247500.6474 304921.2655 0 362476.8306 576059.5766 0 396409.2601 340963.5529 0 0 0 0 194247.3823 302380.0625 0 347690.8561 171977.271 308835.2094 524640.4576 638802.1112 0 271853.1424 0 394763.878 114095.7325 444809.2864 0 364809.876 137942.5404 0 417129.341 190064.1912 339058.6203 0 0 381247.8586 297765.3646 374958.0418 0 0 0 0 374.8946_150.4 - - - - - 374.8946 150.4 4 374.9045_34.7 132251026.4 44187578.2 72166079.97 53167089.22 160684272.9 159357356.9 159531735.6 104901483.2 121051497.3 133336326.8 104995792.9 108050398.5 87198638.1 123925651.2 107038389.6 78868074.11 69465449.36 109212875.7 108452416.1 129000348.6 117495019.8 130428162.5 125849488.7 138237551.8 145884981.1 134352789.6 118577422.8 93980268.57 111130868.1 134700118.2 113973401.1 120614997.8 118119633.8 128973771 119116257.2 112238142.4 117066256.9 130027691.3 129592042.7 125504525.6 143238073.8 128397172.8 113969831.9 125369767.3 152883837.8 155616881.1 73611350.74 60272247.19 43361622.16 34078134.38 59188230.4 63695039.75 149111655 151493555.2 152438350.6 121225394.4 132179111.9 123907619.9 121246389.2 107817792.8 144187431.2 137724758.3 138093993.4 145154992.4 142459507.3 139635479.1 122092086.7 128565843 111202573 133655999.9 109332591.8 126313698.1 148114132.6 145950794.1 125978016.7 94348785.05 108015098.2 127009877 127347508.6 126358692.1 106854698.3 117774879.3 120907518.6 117626095.9 118587830.4 70296738.8 117262242 121487076.9 129690027.8 104548260.2 131565393.1 113023612.3 132600908.4 127373993.2 57773322.56 51100092.02 33062321.29 39046631.67 68768592.46 63922057.19 151961737.2 153922694 126427376.2 135488797.8 106721360.6 141338346.8 132805304.5 134782376.9 128066651.7 111559930.2 92997442.11 125116097.2 117023607.6 108942641.1 121984250 115231129.4 134191078.7 107590371.8 121283003.1 138533273.4 164986116.8 164456221.3 135768004.1 129566784.4 68620516.54 93618368.42 143106977.5 110006784.8 88687170.19 71750434.77 122513411.3 111104718.7 103827416.2 129118815 115418099.9 136607602.8 125319719.3 123861377.5 133267261.8 135473686.2 142883380.1 138782267.2 69287674.83 63782830.52 37080793.03 41437808.59 65519091.41 68201385.82 155234882.7 147690174.9 125717773 145039151.8 136937703.5 146459159.6 132559988.5 127474938.5 130324732 121936517.6 114881224.1 121053493.6 129747886.8 119579363 123500952.4 125207184.7 124057452.6 123299891 120948972.5 150268300.5 152734717.1 92565930.36 85195581.79 124361347.5 139393675.1 121889528.9 95127998.81 90562765.78 108088729 123869462.8 65623934.06 117618076.9 126357493.3 123257218.6 126843695.1 126201489.5 112486539.5 146389521.9 148287154.3 63199405.48 56606150.91 43372281.55 120358050.4 374.9045_34.7 - - - - - 374.9045 34.7 4 374.9764_27.4 1377845.438 1229092.289 940903.0297 1661473.134 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 1229869.797 1708908.702 584710.4574 1735311.934 1099352.326 609581.6302 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288777.6026 515481.2002 1384625.367 995623.5678 558726.3277 1065827.12 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 118970.7089 939964.3828 1504611.728 1069282.275 134333.9787 892871.943 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 533806.5272 1586075.114 975065.0341 1775235.634 374.9764_27.4 C03779 Bis(4-nitrophenyl)phosphate;Bis-4-nitrophenyl phosphate M+Cl Unique NA 374.9764 27.4 4 374.9835_227.2 0 0 495092.0003 0 205814.6145 0 196421.4725 0 132028.8921 180327.9673 0 215024.1136 0 159100.4909 0 138896.7264 0 146568.5955 0 0 175714.3178 0 167677.442 128664.1667 187283.2816 154143.4335 138510.7722 0 165786.7444 174931.9902 144163.6542 191410.3641 0 217948.0742 0 134861.3568 208493.0667 135234.8293 152370.9316 0 0 120116.3033 0 0 0 116733.4523 0 0 0 0 0 0 449328.8152 407267.6027 0 0 0 0 0 89063.31201 189644.5795 181335.623 0 298541.66 149996.5737 163913.8564 146856.306 0 169651.0844 0 180069.6426 202329.3414 0 167206.6123 138722.8754 166522.0613 164964.5434 150948.8016 0 94798.07172 117393.1895 0 52174.90219 195585.0336 0 0 141977.2349 151204.4112 229861.1246 0 0 200736.7183 0 140252.4189 0 0 0 0 0 0 241491.7267 214854.6603 188345.8659 0 0 187095.3551 0 254545.8048 228534.2764 149655.4691 177118.9575 0 199092.4606 169234.4673 167348.5297 133534.7294 148601.8869 156351.8894 107913.1026 0 0 0 0 0 0 0 0 0 0 0 0 0 124683.1134 0 0 0 150371.7015 0 112205.9768 228737.7033 0 0 0 0 0 0 0 0 406309.6875 264796.3686 186896.4919 219663.6 0 0 0 0 161507.0464 179475.8681 120054.4145 0 0 0 0 107704.3018 163423.1151 0 121897.4492 0 0 0 0 0 0 0 0 0 0 0 0 127274.9619 0 0 0 0 0 0 0 0 0 0 0 374.9835_227.2 - - - - - 374.9835 227.2 4 374.9876_27.4 2048929.904 6024675.626 4423825.284 4195324.508 1305474.776 1367684.934 2257262.343 5028034.772 2190295.499 1330272.71 2834879.653 2487489.55 13119308.31 2330005.323 4833429.381 3216656.302 5195950.099 4822528.774 3443837.041 1563497.874 2602291.551 3045922.207 1175464.197 1067977.281 1643583.907 1000228.834 3075481.654 4692648.132 2582719.068 1708555.661 2621443.286 1027435.43 6523299.611 3044205.058 1725661.072 1865885.2 1859065.607 1477175.356 2306521.858 1305366 1239345.345 3510027.976 2241299.636 1794467.33 1103511.977 1388842.649 4078600.922 3640241.009 2999484.678 4946785.327 6373699.924 4556032.513 0 1651858.35 3917219.924 2664595.839 2877112.612 1937029.617 6081150.734 2506018.887 1196179.019 3429197.101 1355047.44 3386478.105 2266576.869 664816.4529 2300346.544 3188337.002 713905.5921 402882.716 1935795.185 527881.5352 0 0 1100318.989 2584937.781 3051333.321 2753336.591 6498868.265 3389138.512 3160907.348 762226.4833 5931329.899 3026654.235 1642301.577 9200858.155 2527594.65 1198316.112 2896083.644 637512.9005 4092841.262 2300574.234 738587.1708 380883.1498 4375685.764 3484697.518 4320296.284 2954985.3 1892916.005 2812925.261 616765.4858 1139895.921 1587832.166 3082865.158 4067186.295 679971.945 1730376.823 489710.1844 2614244.426 5927670.153 3752979.272 2316867.238 2688749.01 3691277.956 5190219.722 4460087.009 3482392.747 1518285.004 1999108.007 2174774.302 0 0 1181232.881 3962492.008 9198389.257 3733461.581 1465848.366 1363226.967 3054964.298 9643104.39 2263231.438 4960382.425 4679913.247 6134376.354 2517375.999 2823159.88 1207406.276 1690306.412 1491772.554 503217.2076 443054.1089 1384452.137 4371179.215 4083882.948 3711453.948 3412616.292 2173349.479 1561281.906 1154768.563 1478532.718 5660425.931 1486595.071 1456248.159 1557313.629 3643152.442 828597.2049 8091191.606 2901001.564 3997819.266 2540071.058 3467009.814 2207824.502 9077802.713 2630078.258 2233568.54 1613832.814 4389191.895 454027.3906 1282312.619 5452144.615 7988910.363 1187512.554 3212752.754 2712288.491 6835688.505 2450616.168 3575943.338 1735922.266 3089826.65 2443600.707 2242009.152 2083444.814 2177891.176 1350386.377 3610638.509 1033849.647 881583.0252 3960154.457 3110598.603 2219286.449 1652699.178 374.9876_27.4 - - - - - 374.9876 27.4 4 374.9951_26.6 0 0 742326.1722 693059.8541 1310912.143 1408379.818 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2346885.539 1678088.555 1576451.181 1785247.166 0 0 0 0 0 0 0 0 0 0 0 3532750.646 0 0 0 0 0 0 1427015.254 2353049.208 0 0 0 0 2323608.489 2444257.665 1633081.99 1362017.884 0 0 0 0 0 0 0 3702265.232 0 0 0 0 0 1207025.517 2611351.769 1015176.983 0 1846312.367 1302248.843 1961012.34 0 0 0 0 0 0 0 2305274.924 0 0 0 0 0 0 2352290.713 2485499.508 0 0 1430923.079 1429076.928 3052273.934 2282054.246 0 0 1539696.885 789055.3842 1378516.389 1593658.684 0 0 0 2900681.355 0 2356194.398 0 0 0 0 0 0 0 0 0 0 1783710.461 0 3247433.024 1584092.004 3741682.478 0 0 0 2201975.017 2852570.838 0 0 0 0 0 0 1069955.644 3006219.728 1932916.034 0 3144306.114 2622248.104 2133301.538 2065368.408 615346.9683 1291270.372 0 0 643244.5555 0 1190555.837 1361375.274 0 2902938.994 1638591.494 3569139.928 0 863876.8221 0 0 0 0 0 0 0 0 2201470.649 2475634.243 0 967189.5044 1518383.93 0 0 2403879.207 3071036.918 3817473.986 0 0 1276140.937 1408573.567 0 0 1815545.66 1475729.011 0 2898496.592 2376367.352 1339595.169 1520714.836 0 0 0 3722202.31 374.9951_26.6 C11021 Diclofop methyl M+Cl Unique NA 374.9951 26.6 4 375.1187_75.4 0 5647213.965 19561759.33 18731736.79 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 13645954.11 15441980.39 5615712.331 4820393.666 17635164.05 17467888.54 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 12146396.82 14361993.82 2850559.927 4020731.817 16074398.22 16615502.96 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 10060729.44 11479379.51 3836694.772 5524709.24 17091646.99 17539606.7 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 12964009.16 14975251.97 5509399.958 0 375.1187_75.4 C17971;C18922 Fortimicin FU-10;Dinocton 6 M+Cl;M+Na-2H Multiple NA;NA 375.1187 75.4 4;4 375.1264_75.3 0 5604359.527 9544983.409 7449838.766 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 9940803.147 10644409.05 4857649.893 1670206.126 9715229.846 8835817.431 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 0 0 10918534.81 11228643.23 1459535.795 2403672.785 10041155.03 10463018.61 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 11169182.39 10776938.61 2518192.561 3535796.203 9387973.84 9378283.36 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 14070164.75 13928472.75 4997860.633 0 375.1264_75.3 C02549;C09073;C09151;C09168;C09351;C09402;C10725 Kievitone hydrate;Chasmanthin;Palmarin;Plaunol D;Budlein A;Elephantin;Nortrachelogenin M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1];M_[+1] Multiple InChIKey=QISUKJAAXYVLMA-UHFFFAOYNA-N;NA;NA;NA;NA;NA;InChIKey=ZITBJWXLODLDRH-UHFFFAOYNA-N 375.1264 75.3 2;2;2;2;2;2;2 375.1391_247.7 18937261.64 15011658.23 9808456.467 9274067.889 9947364.962 9765755.799 19109697.71 9329807.357 12166478.16 24479074.18 22170282.65 23855299.19 25624130.45 22040091.48 27585584.66 25168846.32 16889913 25080408.76 24931793.7 28574593.02 23121240.27 22917421.01 26965759.48 25796274.35 10582371.03 8587645.874 26975879.38 24613910.69 22184958.42 22095917.35 25732972.69 26396750.05 18216517.08 19350463.43 25080317.5 18047384.61 923690.9736 18000757.14 27285469.64 25747189.63 14887993.23 22347167.49 20880639.86 9827403.867 9994886.323 9517393.116 9086908.245 9837752.547 12190402.44 10557248.78 6731213.339 6345984.086 6193307.729 6515433.69 23568540.52 23070728.11 21505690.14 21589927.91 22136011.77 21327292.69 21136753.83 0 18380498.72 25053185.39 21817281.2 23326032.45 0 29713955.54 22646742.66 24096024.48 24528314.88 24001850.97 7620965.796 8107353.709 22926460.62 26051437.12 22667470.09 29357704.85 22658930.41 20851729.36 26414603.06 26862497.16 20230738.33 24355502.41 22468714.5 25638607.79 25045927.39 24300513.82 23430930 22699626.14 26114554.99 25899622.32 6944210.591 7219521.345 6039460.702 7790170.576 9116105.206 15783325.94 9817047.699 9248673.063 9466782.203 9617995.049 23978696.8 4607500.793 20003218.18 9871386.974 23741294.35 26833429.36 17192580.37 18699321.2 22172213.16 20338700.84 21224132.82 21305012.33 21705012.53 25770582.62 26699910.95 21405784.24 23197705.31 20123524.44 11069199.83 10655320.37 4654230.159 4645091.854 25535574.43 22709518.05 22530973.11 24549063.6 22589118.39 26441089.46 25552026.98 23393079.16 25945192.57 18816086.82 26689955.41 15832481.99 25100081.76 25574242.46 24326826.34 24928890.53 9501312.244 9188687.499 9956334.337 9941310.106 12553256.48 11217003.67 6583023.638 6582243.285 7109927.388 7232601.322 20834505.26 23477229.42 18348269.88 27490613.02 23729444.13 22564916.18 21695170.81 24975969.62 23171777.6 24356770.49 20891087.68 18923645.6 23287732.64 25902304.48 22135140.07 25584969.4 24708410.18 8378052.801 7594795.428 22698625.46 21159574.54 20152884.98 22658120.42 21738486.35 25066908.32 27076144.55 21083047.85 23582982.02 40667688.83 21713108.32 23690962.18 23652158.28 23807829.17 24618137.89 24479199.32 6588906.536 6887544.063 7463528.339 7507311.122 11833599.41 10744815.15 375.1391_247.7 C14348;C14637 Bisphenol A diglycidyl ether;22-Bis(4-glycidyloxyphenyl)propane;16beta-Hydroxy-311-dioxopregna-417(20)-dien-21-oic acid gamma-lactone M+Cl;M+Cl Multiple InChIKey=LCFVJGUPQDGYKZ-UHFFFAOYNA-N;NA 375.1391 247.7 4;4 375.1461_29.1 0 0 0 0 0 0 0 1235415.621 1188924.659 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1020628.147 0 0 1187273.435 794620.2613 0 0 0 0 0 659930.7142 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1033494.963 0 0 0 0 1047096.726 0 0 0 0 1200954.111 0 0 0 0 0 773385.1234 0 0 0 635008.6652 0 0 1154545.858 0 900927.1863 0 1438757.539 1034687.505 563982.1058 0 0 0 0 0 0 0 0 0 0 0 0 1432031.986 753073.6802 1008249.303 0 0 1160397.836 1991140.945 0 0 0 0 0 0 853498.4649 0 0 793741.2142 0 0 0 0 0 0 0 915812.7512 0 0 0 0 0 873997.4701 843501.6439 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 687860.0808 0 1424628.306 0 0 0 0 0 0 0 0 0 0 720758.9285 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 895775.7321 0 0 0 0 0 0 0 375.1461_29.1 C08747;C09202;C09434;C09448 Ailanthone;Tripdiolide;Triptodiolide;Euparotin;Eupatundin M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA 375.1461 29.1 3;3;3;3 375.1665_174.4 0 288037.2835 210449.996 233768.1052 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273178.061 266145.4496 293565.1447 235986.477 332097.2787 290428.006 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 0 0 0 0 0 0 0 0 0 283555.2727 200351.6443 173647.7828 193103.659 151578.8316 307575.7266 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237876.4193 193645.77 228518.9066 256043.2943 196442.7898 205402.5999 0 0 0 0 0 0 0 0 0 0 230370.418 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 168002.1467 0 0 375.1665_174.4 C09251;C09256;C11691;C11783;C11809 Vincamine;Yohimbine;Stemmadenine;Minovincinine;17-O-Acetylnorajmaline M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;InChIKey=BLGXFZZNTVWLAY-SCYLSFHTSA-N;NA;NA;NA 375.1665 174.4 2;2;2;2;2 375.179_127.7 0 403394.7576 362303.4109 383291.184 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 339194.1222 381097.2622 541156.9072 323172.6171 510452.794 460517.307 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 437040.3344 394696.0951 280098.2084 266315.4475 451575.7082 503048.538 0 0 0 0 0 0 0 0 0 0 511796.3054 110503.9901 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 77563.04774 0 0 0 0 0 0 0 0 0 0 0 0 72450.66372 0 498886.3807 0 338394.4914 547288.2373 520516.4152 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116852.1292 401469.3997 317905.0676 0 375.179_127.7 C09714;C17050 Rhipocephalin;Picrasin B;Nigakilactone I M-H;M-H Multiple NA;NA 375.179 127.7 3;3 375.1854_246.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 507174.2565 0 0 0 0 390366.4329 0 0 0 722653.9946 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302649.5129 0 0 1591335.456 0 0 0 0 0 0 0 590720.1313 0 0 0 0 0 1358444.351 0 258522.3221 0 0 0 0 0 0 0 0 495182.8727 0 0 0 0 0 0 0 0 0 568543.1028 0 0 0 0 0 2168686.027 0 0 0 0 0 0 0 233155.2908 0 0 0 0 0 1395911.604 0 268322.8017 0 0 0 0 0 0 0 0 0 0 0 803006.2912 0 632206.0335 0 0 0 618453.815 798595.6429 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179306.5149 812695.0218 0 0 593717.0869 681206.0037 789174.1914 0 1365836.982 0 0 502606.1411 0 0 578796.9935 1047217.955 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.1854_246.2 C10733;C13244 Peganine;Vasicine;Antipyrine;Phenazone 2M-H;2M-H Multiple NA;InChIKey=VEQOALNAAJBPNY-UHFFFAOYSA-N 375.1854 246.2 4;4 375.2184_237.9 225033020.1 144601302.4 115150558.3 105692574.8 0 0 0 0 350022.177 0 0 0 0 0 0 0 0 0 0 0 0 0 358850.7914 1548776.62 584748.6361 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170204.7971 126292408.3 123931442.2 101229515.2 99236253.13 150521844.6 156563241.3 1767982.504 1933569.83 936591.3741 1047040.262 1374150.181 947499.496 864535.4 907570.8997 826724.5446 2167631.623 4511237.645 1859516.606 1690967.26 856914.182 2934484.749 3146488.474 791740.4981 1101289.842 859017.4136 798433.1148 3311057.409 2401322.9 923223.8044 1163850.994 1371002.693 1575412.748 0 1014904.262 1068915.805 899633.2086 1319509.898 1173774.159 0 856082.3099 1041528.373 2094008.003 1139472.264 1447871.791 1099475.327 1055774.918 1285243.751 1751023.123 177085615.4 182991025.9 127347711.4 108923318.4 150572039.7 138180425 1316401.625 1467524.875 413875.0388 1268178.398 951870.5344 461780.9236 1124857.12 440421.6847 362267.3593 805271.1208 299090.9195 0 434207.829 410166.825 1333505.625 843325.7465 426232.9429 531869.8942 557309.2515 734736.6269 2040255.136 1485428.049 897539.3659 924979.6661 2341779.892 703001.3703 426458.0114 1794626.797 0 1164112.512 0 1594046.255 378954.5217 0 911845.2557 1495089.544 0 0 912354.3678 655821.8428 1927018.011 1686824.615 183703711.4 168698648.5 131178384.3 92440857.54 113058147.5 111713123.6 274610.6044 315317.545 0 0 0 0 0 0 492881.6696 334471.1013 1883297.548 0 0 0 0 600121.3351 0 212665.141 709911.56 699656.6424 0 0 0 252937.244 373395.4517 0 254568.4937 0 0 4437486.247 0 0 0 0 0 1288788.365 475698.2804 0 583005.0899 201575513.4 179780513 136179835.9 126827290.1 375.2184_237.9 C18178;C18179 Resolvin D1;7S8R17S-Trihydroxydocosa-4Z9E11E13Z15E19Z-hexaenoic acid;Resolvin D2 M-H;M-H Multiple NA;NA 375.2184 237.9 2;2 375.2263_245 0 0 0 0 2118130.738 1465164.156 6650168.017 2375922.612 0 0 2564039.92 153094.5541 2354221.426 2971646.781 0 7894236.982 3014399.603 2313733.493 5199591.816 0 0 0 0 5662132.657 0 0 0 3486034.865 6607281.089 8488854.167 4139879.714 3494496.084 0 0 0 0 0 5995216.329 2259422.011 0 4569499.661 8554495.882 0 0 0 0 987246.1989 0 0 0 0 0 1706183.784 1548771.728 3341304.064 3459522.409 0 3316205.096 0 2529367.181 0 4696512.616 6782018.939 10880404.84 1210497.351 2786773.43 0 3057869.717 521971.3038 0 4678082.287 3045996.49 0 0 4935711.969 3501753.627 6524621.763 0 1597582.462 2197676.056 2983246.312 1335738.874 4800190.597 0 2365982.577 6682585.64 1753719.388 5481884.523 5903781.152 5457297.528 3713271.197 2525974.068 0 2879257.375 0 0 0 0 0 0 2809193.085 0 4228953.803 0 2852912.16 3462270.275 0 5408567.2 4824718.814 6757018.495 3023418.955 0 4970112.99 3663032.883 0 0 0 2888025.03 3362019.554 0 2419507.551 0 3302387.601 6460701.494 3749076.801 0 0 1464727.685 0 0 3805943.226 5630287.663 0 1709646.428 4263295.574 4946457.117 0 0 4980904.5 4409608.817 0 3769179.03 0 0 0 1749530.785 716120.2604 0 0 0 4955793.704 0 0 0 960029.831 3154772.246 1645043.349 8125787.645 8708438.429 5875712.872 2589067.527 3941899.963 0 0 6828630.821 3247469.831 0 0 0 2952859.795 3690979.519 1494123.236 0 0 2521362.229 7242080.82 2505828.09 0 6180595.773 5429740.153 0 0 602249.206 5137715.939 3996974.428 757398.0374 0 0 0 0 0 375.2263_245 C02155;C02727;C03846;C12989 Glycyl-leucine;Glycyl-L-leucine;N6-Acetyl-L-lysine;6-Acetamido-3-aminohexanoate;N2-Acetyl-L-lysine;N(alpha)-Acetyllysine 2M-H;2M-H;2M-H;2M-H Multiple InChIKey=DKEXFJVMVGETOO-LURJTMIESA-N;InChIKey=DTERQYGMUDWYAZ-ZETCQYMHSA-N;NA;NA 375.2263 245 4;4;4;4 375.2369_202.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 500386.8783 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 995876.6964 0 0 0 113837.7284 0 0 0 0 0 0 0 0 0 111355.9394 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1786306.489 357957.8385 0 0 0 0 0 0 0 0 0 0 0 267979.3969 273267.0537 0 0 0 0 463594.6974 279767.6399 0 0 0 0 0 0 0 0 679266.694 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72532.93921 0 0 0 0 1972632.624 0 0 0 0 0 0 0 0 0 462057.1843 0 0 0 0 0 0 176375.5796 0 0 0 0 0 142594.2079 0 0 0 0 0 0 0 0 0 0 0 0 0 4351889.245 0 0 0 0 100918.4626 1354312.706 170590.1003 0 0 0 0 0 179318.7241 0 809311.7635 0 0 0 0 0 0 0 0 153931.6207 0 171677.9791 0 0 0 0 0 0 747416.1051 0 0 0 0 0 375.2369_202.7 - - - - - 375.2369 202.7 4 375.2442_185.3 12248813.9 11954545.22 9377003.644 7088718.5 1830329.91 1620112.899 7078810.124 7129428.053 8428321.328 5925283.726 6473678.838 7647253.236 4904416.901 5996366.565 7206010.259 9158984.107 5335034.801 12179841.24 6593538.942 8537222.627 5799108.401 8890143.342 8359015.269 11237710.38 1521517.921 1488184.334 6722081.311 8044450.04 9827807.294 11966779.05 6581123.776 6029316.847 7008690.539 6217442.563 11484114.47 8623878.575 11296242.63 6146492.151 6989035.495 6159485.269 6131518.954 7038362.763 15336444.34 5638638.23 2748034.369 2559331.366 1657306.823 9488585.085 15488579.29 6277753.142 8046245.601 7385336.235 2060852.997 2031118.391 6401115.238 7972770.647 6425215.269 6861104.772 9509170.504 8302179.676 5388776.845 7012074.713 4718675.1 6292530.402 10374265.87 5182069.351 6730543.551 5265377.219 6041376.459 5454933.556 18205594.15 6936462.17 1654498.138 2446158.304 14846452.88 4594221.364 4591137.657 15422131.58 4960511.761 15676692.02 5546706.045 7360336.071 15420593.59 7834374.958 4522678.401 9471827.5 6943841.232 10944128.43 7261438.48 10420704.83 8079478.675 10033100.54 4090980.711 3447439.97 10138426.03 8960660.704 7125736.066 5382880.424 8601199.428 7153564.584 811963.7389 1624106.951 8596955.978 9645807.262 9514389.679 8294594.051 7759072.179 13622157.2 15372794.68 7631382.813 6582391.423 6694954.681 9389182.864 9315234.225 4988233.041 7717769.241 7412493.721 7005992.049 7169544.324 7655300.737 359488.8625 2500036.172 8436621.56 7748355.306 7118608.942 7529542.93 8510364.431 6439731.005 7488476.642 6882613.421 8458326.74 8410840.015 10036229.72 8541140.986 10908299.4 8428673.948 22716141.07 6350488.196 9972221.042 8284393.061 2089091.782 2199210.195 6481828.412 6239876.002 3850960.722 5061026.185 8904869.193 8803868.066 6349620.274 5963048.126 6887342.642 8572852.268 14410048.91 7568012.487 7648847.822 7154558.871 11839538.46 7832759.244 7129970.631 5831061.304 5283579.767 4640943.793 4912013.753 6295052.405 16166312.4 5043918.98 7516631.31 5312476.223 5679156.738 4838619.881 5318738.638 4451969.402 4967231.119 11913579.38 3431918.684 9966664.721 4411322.452 9521196.09 14459684.15 13163023.79 4642491.65 11988055.2 13548786.11 8504973.808 4570573.831 1911075.488 1851823.25 7927711.735 9925024.761 6154087.686 5750235.76 375.2442_185.3 C01924;C03884 Homoarginine;L-Homoarginine;N(omega)-Methyl-L-arginine;N(G)-Monomethyl-L-arginine 2M-H;2M-H Multiple InChIKey=QUOGESRFPZDMMT-YFKPBYRVSA-N;InChIKey=NTNWOCRCBQPEKQ-YFKPBYRVSA-N 375.2442 185.3 4;4 375.2502_240.8 6075538.715 6858240.393 6145696.311 5176470.719 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 2363343.531 8996537.389 5003191.135 3616798.737 7177333.571 5588036.906 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 9770808.946 8584127.641 2943743.439 2481980.346 8202926.514 7835084.484 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 4309106.129 6323535.955 2382009.618 2716716.76 7318494.066 8027682.158 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 5470927.316 7973915.256 3301956.631 1392437.201 375.2502_240.8 C01924;C03884;C12000 Homoarginine;L-Homoarginine;N(omega)-Methyl-L-arginine;N(G)-Monomethyl-L-arginine;Tylactone;Protylonolide 2M-H;2M-H;M-H2O-H Multiple InChIKey=QUOGESRFPZDMMT-YFKPBYRVSA-N;InChIKey=NTNWOCRCBQPEKQ-YFKPBYRVSA-N;NA 375.2502 240.8 4;4;4 375.273_248.6 2653677322 1940529839 1139981913 1212018986 1169012518 1220941318 3166825453 3108156509 3191016467 3053220098 2893534533 3063747588 3208221414 2849375949 3621612566 3192830371 3063008220 3103075221 3284910510 3461592489 3045742129 2894985076 3348484375 3309499294 1329461405 1329835966 3401445988 3210263562 2981067818 2776536434 3352584622 3391579805 3393630572 3476279064 3257445113 2235364543 3321633047 3404549514 3635829391 3442212857 2776232636 3004794319 2665413224 2504748150 1192102765 1188769791 1271850561 1214884321 1715307083 1815413163 1299092335 1282036338 1052713472 1125123357 3278448988 3130734451 3005894734 3016108262 3212419632 2873956680 2900160149 2638792992 2786499491 3402891047 3094249852 3280072971 3343804281 4003648419 2957921766 2958168776 3380527640 2891608233 1170324436 1233918530 3131372584 3537799702 2992054707 3444478124 3144081060 2852791598 3259710943 3224252266 2739708097 3160992869 2783598356 3251509508 2916240174 3069324922 2987210846 3052375628 3189205760 3387452738 1187571106 1225951711 1360609122 1270817587 1655997904 2209306279 1227074314 1260689935 1004171826 1046811904 3071541818 3192475699 3694917120 3237540820 3030315289 3401323673 2915520929 3221006944 2806016534 2694283006 2523714060 2756697484 2964267392 3303410418 3102160493 2646327982 2795610506 3029850292 1240649469 1183547017 3209035616 3349802581 3097346966 2721333237 3075594875 2925534211 3545516666 3384910167 3231973333 3105844848 3253693103 3150593653 3325401666 2913050620 3205241726 3342241457 3110481453 3346392788 1075422870 1030713153 1279588053 1247585981 2214978232 1862892702 1344750370 1347163697 1322232475 1329550318 3014071772 2962643295 2675487700 3448719404 3177974780 2927579459 2917511073 3389013285 2988917274 3128054296 2731133268 2585053199 3066685174 3706146749 2960336820 3356423302 3175660785 1414934430 1415049522 2956540472 2840641135 2679640120 2929484707 2841892862 3192051072 3431326641 2845265708 3110822172 3323789230 2969875965 3080301113 3164028339 3043537814 3680337481 3329639652 1264183706 1281748276 1472909493 1487934050 2082577601 2450922283 375.273_248.6 C20692;C20695 9-cis-10-Apo-beta-carotenal;all-trans-10-Apo-beta-carotenal M-H;M-H Multiple NA;NA 375.273 248.6 2;2 375.2914_285.9 2666779.483 7983810.374 4520609.967 7218396.223 6232886.612 7073550.172 7567665.747 5101504.353 4292600.391 4842594.09 6406791.555 3726012.441 5903937.957 4848802.164 4892552.039 4352995.403 4949716.311 4093761.383 6481456.119 5658420.918 4074778.23 4768709.89 5904878.15 5611690.976 4341688.499 7152545.497 5477170.313 5169927.375 5367106.958 4733748.581 8484295.73 4847747.563 5964209.682 6476313.916 5351523.594 4109251.513 5361770.433 5060274.864 5280718.841 5688228.071 5635395.243 4130053.579 6317220.853 5962343.981 6846499.231 5600322.942 7948902.171 5642203.36 8540121.944 6366585.933 5728686.91 7426755.269 2649795.544 6436997.969 4614371.989 2674711.695 4297887.383 5600723.669 5567968.135 6480471.514 6971416.05 7330026.075 5535512.751 4563904.381 5370859.862 5510873.015 3227696.484 3889703.594 4142838.429 4242437.236 5831653.479 7116891.714 6238907.52 7553292.867 4802570.069 4217266.001 5964750.536 4593962.311 4952700.629 6133047.603 4735579.275 5703458.59 6166005.942 4892699.542 6100115.703 6991518.066 6522407.949 5557497.697 7102163.276 7024825.229 6259270.328 5663922.463 7221085.027 7149456.462 5110764.915 7628655.744 5248518.371 7001573.46 5367076.554 4812461.413 6819505.952 6324481.367 7727770.273 7645649.554 6752124.067 7137204.396 6535245.98 6941379.313 5382143.352 5870027.643 6109565.421 6540469.318 3874153.863 6342386.888 7048347.41 6024929.427 6401186.337 4357761.809 6559177.618 5434139.51 7642206.489 5407345.806 5684652.247 6140348.171 5789635.988 5575366.557 4446596.957 5044565.574 5135363.239 5683993.305 4246823.494 5474452.441 5544345.083 6027756.476 5672052.526 6133352.468 6536557.463 5918645.877 5977929.555 5932264.133 5452869.084 4834565.711 5655743.528 4504982.214 5138838.686 3249479.195 2297644.174 3995188.856 4959967.792 5578825.321 6528171.379 6499365.759 4384150.53 6663571.948 5900255.528 5834737.132 5516814.679 6029195.743 5302558.925 5589945.74 6603784.539 6228078.596 5976451.135 5408494.616 5409381.687 5309446.309 5953247.725 2987122.556 4253674.938 6616720.283 5432071.617 6061327.552 5865372.785 6032770.992 7022019.556 6343294.213 6072025.681 6867481.264 7825889.566 6351741.326 6784427.363 6945877.225 6725495.321 5978559.645 5200668.329 4630977.217 7647725.246 6463820.491 6565177.013 6867626.058 6271734.321 375.2914_285.9 C03990;C17658 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 M-H;M-H Multiple InChIKey=SMEROWZSTRWXGI-YPLGJCPNSA-N;InChIKey=SMEROWZSTRWXGI-WFVDQZAMSA-N 375.2914 285.9 3;3 375.3614_247.3 0 0 0 0 0 0 0 0 559708.6206 0 0 549665.9667 377927.1497 317292.0339 0 898869.2962 350984.6913 0 813476.4889 546823.645 486829.8791 0 757143.2069 849111.3814 0 0 0 597826.2684 797425.0956 371197.2968 486227.4207 0 550886.9083 293463.4175 508936.8256 0 671282.0809 0 662308.0434 0 681794.854 0 444244.7484 425958.7133 0 128024.8462 0 0 0 0 0 0 35543.6178 0 850720.1214 579680.5667 522899.3694 549352.7243 0 0 624003.0753 0 207925.7213 1000011.571 682881.18 463493.4396 0 915761.0525 125480.3364 346748.6724 0 0 292970.9585 0 604438.5892 497049.3019 292266.5063 0 717375.6952 320899.6331 465839.352 730876.8746 569670.8057 0 585459.0905 667465.4777 0 759468.2607 591455.1596 0 492604.2204 658760.5778 112013.7011 90847.23372 0 0 0 0 0 0 0 0 0 562454.8313 0 670963.2963 0 733009.7327 0 0 0 283175.6421 0 384218.9579 0 432934.5099 615174.7288 0 408836.3855 0 0 0 0 480894.0175 438272.641 558290.9982 510328.6129 394712.6008 558090.2276 435228.3202 461640.2878 0 430008.947 0 0 517368.0929 318043.9948 471196.5952 432547.0247 0 0 0 0 0 0 0 0 0 0 0 665576.8437 0 0 315711.6253 0 586696.7582 460316.7607 394146.1236 0 640626.4324 0 0 0 802560.8897 0 0 382110.6259 0 0 565127.2402 461976.5733 363505.501 0 0 0 0 397513.0924 0 0 0 0 0 0 812321.7263 112270.4048 0 0 0 0 0 0 375.3614_247.3 - - - - - 375.3614 247.3 4 375.399_246.9 1566177.494 272908.1137 0 188867.7859 0 0 238925.7881 256700.8013 0 390143.6391 314985.8749 0 0 0 353000.7667 0 0 0 0 0 0 406349.9843 0 0 160239.5418 215066.948 1025306.84 0 0 0 0 0 0 0 0 0 0 0 0 240651.1294 0 384005.9758 0 0 0 0 139336.4341 588100.3378 409938.6427 516065.1215 0 448969.1765 0 140778.7709 0 0 0 0 738969.8297 737411.634 0 524957.1565 0 0 0 0 575614.2936 0 0 0 0 0 0 178466.2958 0 0 0 347827.7508 0 0 0 0 0 590568.5371 0 0 417995.1692 0 0 347044.815 0 0 0 0 0 0 0 195915.1249 339699.7281 387886.4226 100220.1784 0 0 0 351555.821 0 353937.1545 0 0 0 271577.5115 0 312941.3349 0 350622.0373 0 0 301906.1575 0 266973.7644 123124.812 0 0 0 0 0 0 0 0 0 0 450753.3816 0 271267.6893 0 0 0 0 0 452555.5719 0 240199.3353 197499.3912 401914.7654 960652.7532 500688.6744 280423.0661 0 0 101334.9583 0 197585.9567 282825.6783 0 327372.7213 0 0 0 293831.1114 0 291263.4135 309641.7689 288794.6419 0 0 0 0 138147.6019 110679.9342 0 0 0 333893.7096 165321.6216 401159.7549 0 0 427783.4194 0 0 239983.3379 0 0 0 0 0 125912.6875 593833.7247 676031.7794 0 1694056.673 375.399_246.9 - - - - - 375.399 246.9 4 375.406_247.1 18132777.66 13102580.38 8354690.322 8435024.822 7994396.98 9150776.256 24387408.05 23872743.51 22210201.91 24062661.56 22743383.81 23419649.45 25575683.18 21562164.88 27057320.68 25327677.17 24364666.55 22721015.59 25832506.87 27575603.75 22998979.77 20404083.56 25766019.11 25017562.5 9053916.849 9978816.4 25381774.97 24368336 22504070.79 20850532.42 26085006.24 25161246.33 25814412.06 26035831.49 25349181.57 16287625.52 23158985.08 24505236.72 27968535.09 25140511.61 20870184.48 21510888.94 19877849.93 18055257.88 8745506.98 8296043.282 8005336.507 7659109.844 10676386.58 12217666.96 9916415.081 9365066.774 8799259.742 8974752.974 24121064.32 23681969.28 22359583.99 22107780.77 22603702.08 22770106.1 22147509.36 18663979.61 20660841.54 25479216.52 22232903.78 24215324.42 24679115.12 30645008.67 19384539.74 25254409.21 25736481.21 18659663.83 9965189.139 8012033.552 23831741.14 27244697.5 19394067.12 26875398.63 23752018.04 22020277.85 26898367.23 21831554.62 21511246.85 25229935.02 18254047.43 26539828.24 22414643.9 23939316.68 19047561.18 18722931.14 23746068.5 25900314.63 9767524.358 9532149.248 9911253.716 9962592.905 12455713.15 13917193.63 7115217.782 7027828.61 7501996.959 7666184.704 22419906.39 24285030.67 24744919.48 23095108.01 21387427.44 27184504.58 22977892.07 24802912.75 20799644.73 19193100.51 19770450.62 20377950.18 22065018.34 24306002.57 22458250.84 19999695.38 21273284.81 23010939.74 9178911.708 8449531.036 24763277.19 25791155.65 24243925.93 22086712.19 23390622.08 21882546.5 27325427.06 25617189.22 24384523.49 24720780.96 24603226.72 25635798.98 24123526.64 22534098.46 23974764.93 25049187.3 24753157.61 25618067.69 7649878.72 7447465.486 8168061.552 7497402.049 14744849.25 12453788.69 8710675.569 8661570.776 9349259.616 8869545.417 22578884.58 22569738.26 20406801.07 25377018.44 23929876.17 22356695.2 21727380.62 24860635.32 23120822.3 23884182.54 21175221.28 18399066.3 23201906.61 25526046.07 21546713.74 25541346.84 24806049.34 10347586.54 10215848.37 22808910.98 21271708.79 20577865.88 22653112.79 21870647.4 24485325.83 26639599.3 20008101.36 23480063.78 38371870.83 22715377.75 23124544.2 23768270.32 23645096.52 28476433.83 26181218.71 8924166.314 8982224.083 9540268.565 8767236.444 13379391.59 14242367 375.406_247.1 - - - - - 375.406 247.1 4 375.8666_154.1 0 0 0 0 0 0 0 0 0 0 341447.9079 0 0 404572.1277 0 0 0 0 0 0 0 68175.36999 331274.3909 0 0 199856.3255 0 0 0 0 0 0 317514.7112 0 437107.2163 83575.11874 158908.3481 193923.3387 0 286544.308 245255.4717 0 100833.3312 0 0 0 0 0 0 97282.70289 129850.186 0 0 0 0 0 0 0 0 324714.2426 0 0 355266.364 0 0 0 0 0 0 0 0 432129.4693 0 0 0 0 175099.7866 0 0 0 343451.6416 0 0 0 0 0 0 0 0 0 0 282830.9817 245503.3233 217572.8206 0 0 0 0 0 0 0 0 0 0 0 372215.4372 0 0 94959.97908 0 0 0 0 0 0 0 0 0 0 501604.5563 0 0 266980.6419 314633.084 0 0 0 233504.9892 0 0 0 209433.48 0 126053.899 0 227067.8271 0 0 0 317454.9008 0 0 0 0 0 0 0 0 0 0 126072.347 0 0 0 370774.1806 0 0 0 103234.3279 0 0 237828.0446 0 0 0 0 177102.3735 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.8666_154.1 - - - - - 375.8666 154.1 4 375.9079_28.5 6419732.193 1483264.262 5380606.858 2939133.483 7775116.168 7416438.444 7581225.724 5504728.099 6723622.471 6897065.891 5693736.145 5502312.27 4586275.946 6414952.86 6231653.63 4831889.176 4382463.414 5895623.117 5928754.039 6972506.49 5357742.102 6916283.119 6481358.675 7557029.376 6860657.522 7049120.12 7145724.119 5434061.443 6606766.477 6406681.704 6556498.326 7068574.237 5784661.138 6393378.47 6740910.968 6044609.833 5723818.897 7152211.468 7334153.736 7097943.784 7703834.931 6545250.671 6411668.435 7050226.555 7475178.806 8104921.591 3250606.763 3048127.408 1420089.595 1389535.259 2914783.595 2953005.791 7715646.851 7960245.085 7514469.434 6413928.907 7292885.783 7411878.96 7576495.946 6481949.259 7175590.839 8098320.314 8232406.533 7508625.665 7104784.635 7015146.499 6302877.925 6251822.803 5586010.694 6569926.276 6541021.451 6083434.009 7552773.928 7575915.667 5938918.596 5853628.673 5800662.312 6615246.068 6365029.98 6851191.444 6175509.765 6184815.516 6125168.856 5718397.389 6488260.027 4309062.689 5782693.375 6021219.988 6719892.367 6311960.666 6221529.892 5875381.36 6827248.998 6678142.674 3027400.812 2794416.533 1429490.221 1635585.486 3096224.697 2943351.46 8085702.92 8092196.464 6491544.026 7065522.585 5212663.56 7242723.04 7298817.354 6707249.816 7051242.398 5760506.727 5325940.134 6720656.334 6747246.643 5910127.953 6116356.88 6415881.88 6874614.138 6234875.809 6396526.299 7068411.947 8450468.895 8648796.943 7243515.595 6952681.662 3985339.396 4682775.399 7318858.014 5825142.723 4940891.845 4545571.095 5926582.682 6016651.079 5039125.758 7555170.576 6205338.683 6724551.852 6289436.048 6877996.945 6655466.056 7091333.182 7328772.558 7155585.237 3457183.366 3600416.158 1502263.519 1344414.768 3242826.72 3094617.61 7954274.665 7591823.245 6532211.384 7571561.304 7028011.778 7742304.949 6426666.072 6431685.428 6376592.87 6083880.26 5588262.572 6006482.999 6963596.472 6158633.713 5603824.895 7069378.867 6513352.73 6183688.077 5857251.603 7958073.077 8264572.783 5588651.549 4403024.351 6789449.917 7649262.35 5748277.644 5581435.726 5646404.59 6129944.43 7604221.554 4944176.397 5740819.663 6744771.271 6269072.225 7028745.142 7451611.536 6723880.007 7572554.227 7214537.066 3260547.807 3448569.912 1503763.178 6123119.76 375.9079_28.5 - - - - - 375.9079 28.5 4 376.0627_55.2 0 0 0 0 318671.091 235072.1221 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341587.4455 314545.1048 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248302.979 284605.8261 0 0 0 0 0 0 274234.9919 318018.2648 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299068.9922 306620.5891 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 407819.4081 329621.8171 0 0 0 0 0 0 290843.9398 309847.7333 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331146.8504 320955.5962 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333116.5034 305554.6669 0 0 0 0 0 0 313278.1087 298255.4067 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293263.0631 291925.7973 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325587.1818 348203.7543 0 0 0 0 376.0627_55.2 C17248;C18910 4-Methylthiobutyl-desulfoglucosinolate;25-Diamino-6-(5-phospho-D-ribitylamino)pyrimidin-4(3H)-one;25-Diamino-6-(1-D-ribitylamino)pyrimidin-4(3H)-one 5-phosphate M+Cl;M+Na-2H Multiple NA;NA 376.0627 55.2 4;4 376.0877_19.6 0 0 0 0 651200.458 622970.7189 0 0 295412.2731 176633.299 304392.6234 192130.9068 496946.9877 25731.84071 0 112334.9688 33429.06152 0 0 0 27737.35594 353026.5901 0 79715.33027 475194.9294 521191.9326 0 100577.5802 0 287512.9444 87143.07387 146212.1676 156949.0114 0 0 194631.353 33034.85104 24716.18732 0 145420.1892 0 73592.50561 0 24519.63793 537552.668 517432.5921 0 0 0 0 0 0 0 0 0 0 0 0 0 32035.06268 0 0 371634.7441 0 0 0 0 0 0 0 0 278136.4022 0 0 0 18665.78317 0 0 0 154660.5147 0 11953.34614 0 319818.2109 0 100475.9763 0 0 0 144654.3024 0 224466.3147 235644.8468 273249.3194 0 0 0 0 0 0 0 0 119560.6452 0 123792.4259 0 111823.8298 0 0 0 145604.4541 0 145655.5535 0 104880.9464 0 0 115827.4615 0 98392.27916 0 0 0 0 195706.7688 114825.6309 0 124004.0149 243940.5516 181307.1699 169335.9242 0 162397.7722 0 134026.2947 0 0 0 101937.531 119488.9169 156139.6197 143213.8577 0 0 0 0 0 0 0 0 0 0 0 0 49757.25802 270571.4814 58459.26522 0 0 503585.4661 112718.0954 231378.61 196770.4528 67262.47326 0 432426.0956 0 0 0 41263.97755 0 0 0 0 314983.7862 279123.9011 149207.9557 0 105165.9828 106791.205 72532.50699 125271.1108 0 0 248964.7859 188277.8049 173594.828 0 0 0 0 376.0877_19.6 - - - - - 376.0877 19.6 4 376.1433_247.2 0 2184726.172 1397925.551 1167678.219 1557851.096 1571179.429 3915943.988 3967872.538 4053823.993 4001772.728 3959283.501 4242179.317 4015042.43 3599990.361 4321941.79 4331708.083 4333915.61 4217228.132 4236943.975 4617964.411 3894074.341 3943783.638 4415169.492 4410772.438 1567737.379 1372744.205 4301905.248 4192637.732 3772336.959 3602594.67 4542653.261 4526591.086 4255515.013 3862579.387 4351537.371 2882000.209 4379456.104 4393362.294 4606990.046 4489608.813 3473862.742 3837011.077 3515504.409 3166373.254 1484168.252 1502102.803 810302.1777 1534898.002 1599355.321 1991502.205 1411406.492 1278802.876 1271015.577 1345490.332 4133875.823 3999100.712 3790062.689 3821133.362 3816953.006 3898206.094 3719817.498 2757912.367 2944716.468 4210650.856 3878717.08 4179447.563 4191948.494 5242916.698 3979271.07 4119550.305 4271597.566 3949272.534 1452868.026 1537207.346 4040205.215 4946808.059 4127710.689 4838615.445 3693623.441 3686274.14 4192720.139 4391676.518 3211752.824 4475214.528 3571697.915 4434915.174 3760206.546 4076266.977 3782801.336 3719644.044 4483233.914 4587827.961 1370018.25 1425071.697 1245579.903 1285995.301 1359003.721 2389020.478 1310041.592 1257673.342 1236316.794 1250687.524 4130900.947 3826755.775 4721434.426 4114445.895 3901687.56 4372158.075 3787067.054 4368734.233 3521627.988 3358458.808 3302757.062 3525251.938 4039048.563 4056422.762 4186271.172 3323213.877 3448451.617 3922195.148 1391569.062 1374664.517 4413201.251 4230259.95 4057496.469 3623855.313 3711499.854 4054169.32 4814644.624 4439464.896 3948311.326 4329912.766 4497483.176 4101364.286 4366329.965 3565835.913 4131698.761 3950301.568 4236531.207 4300597.865 1244497.279 1206136.879 1276012.421 1115951.056 1659341.835 1995603.901 1172245.375 1213631.156 1622719.433 1628239.681 3747315.4 4020559.178 3518633.939 4242537.183 3900211.408 3811969.923 3729199.874 4347775.69 3784292.247 4075788.148 3420875.711 3518000.524 4066141.997 4620434.107 3761249.78 4302125.518 3814413.907 1635225.79 1761250.459 3573630.581 3765910.717 3512532.493 3617120.179 3866808.778 4187137.561 4624934.61 3592760.934 3941359.185 6554183.259 4053834.67 3921688.5 4187049.398 4097854.384 4669912.771 4439302.686 1425718.196 1312041.719 1146932.034 1272543.319 2984212.68 2593577.449 376.1433_247.2 C03717;C07464;C11563 Oxidized Renilla luciferin;Ketanserin;1-Benzyl-78-dimethoxy-3-phenyl-3H-pyrazolo34-cisoquinoline M-H2O-H;M-H2O-H;M-H2O-H Multiple NA;NA;NA 376.1433 247.2 4;4;4 376.2222_238.3 36949534.19 24951965.69 19600455 18285392.37 0 142192.1566 0 0 425299.3127 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346896.8004 0 0 0 0 0 662384.6684 0 880488.2009 0 0 0 0 0 918806.2766 718613.9521 1030448.384 0 0 0 695005.9088 17623.21847 108517.9132 21077854.42 44242698.97 16045447.5 16782840.37 25528913.1 26585193.14 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 30665231.83 31955843.28 18846557.64 19534953.62 25329654.44 24530192.88 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 31260093.26 29090468.08 24756615.88 18436193.82 20376840.21 20410774.66 0 0 0 0 1042534.852 0 0 0 0 0 430966.4798 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 39732020.97 35590171.11 19664512.48 23763426.84 376.2222_238.3 C18178;C18179 Resolvin D1;7S8R17S-Trihydroxydocosa-4Z9E11E13Z15E19Z-hexaenoic acid;Resolvin D2 M_[-0];M_[-0] Multiple NA;NA 376.2222 238.3 2;2 376.2492_175.5 751998.1579 0 0 0 82423.12902 59689.96483 785933.9849 736317.2772 942676.7495 602138.8143 705153.6426 833853.1697 484148.215 649071.5177 757206.3995 972990.9306 433440.4261 1408013.765 712041.4136 981108.9857 609666.4437 962489.8183 919114.3004 1345079.263 28890.94666 43145.39396 742751.0573 932138.4637 931234.8318 1367951.234 676299.5092 656022.1674 637601.5222 688351.6256 1250901.441 0 1341337.001 682148.0047 758010.7704 604580.7955 665684.1082 768707.2412 1807245.657 576671.4221 86863.38243 111653.3473 0 0 1247510.745 0 0 0 228300.1663 204499.7145 671345.0249 812570.1802 683008.9185 718406.2096 978876.1142 867407.7501 559284.667 693701.3456 501130.2346 630659.2007 1062843.723 550388.0641 704530.3445 542880.7172 646171.7386 568974.7004 1854053.494 696999.1865 181416.0597 193726.4117 1550209.297 483369.3243 464522.4078 1653970.52 528282.1708 1607534.993 566172.1036 755411.1623 1571125.866 826125.2793 478902.6856 976636.2262 666753.0356 1100029.038 761999.4544 1066971.532 834268.958 1001700.31 292581.4477 294441.4524 0 0 0 0 0 87833.39045 0 16296.88219 861827.3546 972638.8932 949247.6042 854898.6379 773212.6971 1394552.179 1551194.731 751399.8927 625382.179 646352.3793 976504.2634 936894.524 475550.1168 763848.8322 749691.3588 695356.6585 738468.7804 739481.6946 0 0 759688.8542 762238.0749 659508.4416 736905.6333 862747.6048 645363.4299 623958.667 660978.9247 867090.9938 815553.79 998097.2302 867477.3071 1050965.601 813131.7427 2385538.573 606217.9696 1005222.139 814598.3914 128688.0237 147599.8034 0 0 0 269160.3143 0 0 685848.2373 652413.8076 732377.8087 966312.1438 595593.8098 774600.0389 849574.0327 768436.03 1249108.443 845564.8951 519249.08 652073.9756 558406.4174 546187.6742 569602.4623 711071.6604 0 549961.8513 796961.3076 450585.5952 452696.6366 573289.58 572749.0109 467527.5635 544171.4976 1256851.33 360661.7934 1047778.571 480997.5611 690502.6154 1542252.207 1435440.875 514157.8036 1714923.711 1440535.153 1020183.728 489570.2147 233811.5775 214590.2527 0 0 0 0 376.2492_175.5 C08693 Karakoline;Aconitane-1814-triol 20-ethyl-16-methoxy-4-methyl- (1-alpha14-alpha16-beta)- M-H Unique NA 376.2492 175.5 3 376.2767_249 603565052.8 437526069.3 270193491.2 265190104.6 276136949.5 279022611 732375829.1 707304288.8 686408589.6 699760041.3 687666164.6 688589830.2 722820657.7 650369677.4 803273167.5 740615790.3 684154374.9 714375340.7 737719383.8 786350768.2 680318825.9 644132187.7 749416635.1 763111156.6 294332859 308581131.7 762655317.4 725621623.6 649029844 653570248.9 762733322.3 773987415.8 781311746.5 793673425.7 734597862.3 512817596.2 750046185 786535155 819035480.9 768486713.1 628401355.6 674546501.5 605792975.2 563054703.4 278248986.1 287670088.9 293184641.6 295606027.4 397922461.5 402436191.3 312856653.8 315861006 253984899.1 254457991.9 746447466.8 728064911.5 693608601 668481809 720651255.1 704762736.6 680844160 597968884.5 631656312.1 782924271.2 652007265.9 683449161 740299963.9 867828579 666545878.4 704503682.1 716575748.6 638922590.3 275218687.7 277474383.8 670670681.1 765198408.3 674626857.4 813136014.8 653857071.6 648595376 723322761.6 787332932.3 622806232.1 706356703.1 668731093.6 739111231.4 662732432.1 721410852.6 677050125.9 690347506.1 774656335.6 811933283.2 275719735.1 263372914.5 301305917.4 312060201 398148378 478798770 272907691.9 284786619.7 248424988 246625274.9 683603372 727439315.2 799627721.5 740907365.8 690579055.1 810238444.9 679838243.9 743149660.8 642243197.4 572453648.6 593544367.7 626476845.1 685256652.8 731809340.6 730781836.5 616852308.2 645420711.9 684001501.9 294321044.1 284257276 748722939.7 729387982.6 707993017.8 653245875.6 686884364.4 703181832.6 813264884.2 761964708.3 730509847.5 727277878.7 702506716.7 731554760.7 725370611.9 667947273.6 722552535.4 732810044.7 749194210 765844528.1 245825007.5 231718614.2 286541291.4 291703503.8 489026486.4 439140107.1 317509709.5 317139781.7 303648893.9 311157251.1 681842208.6 692085206 619416241.1 763319586.7 717400070.8 668710901.8 652332196.9 737043330.3 697497238.4 725334188.7 631943947 594516572.7 702478393.1 811660026.3 643334830 769735602.7 707426685.4 332016124.1 342401520.4 666974977.6 640349943.8 608982020 673535663.4 670283305 739928975.9 798584093.5 656153136.6 716952281.3 763994585.3 661656846.4 689308720.5 720298909.9 686707452 830194372.8 770235328.9 295289176.4 295121140.3 336678529.9 334705206.9 438736914.4 532485357.6 376.2767_249 C20692;C20695 9-cis-10-Apo-beta-carotenal;all-trans-10-Apo-beta-carotenal M_[-0];M_[-0] Multiple NA;NA 376.2767 249 2;2 376.2952_293.6 0 0 0 424877.9482 0 0 0 0 0 0 316851.9229 0 0 0 0 0 0 0 0 0 0 0 0 0 423584.5577 0 0 0 0 349356.1698 0 0 0 0 0 0 0 500274.7742 0 846847.6102 0 0 0 0 0 0 0 0 0 0 0 0 493417.0647 785465.2409 0 0 0 475491.1047 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333065.8981 0 0 482301.9967 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 657367.3741 0 0 540445.59 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264323.6792 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258992.6241 0 405109.2592 620841.752 0 376.2952_293.6 - - - - - 376.2952 293.6 4 376.4096_247.2 3132779.585 2187163.281 1346591.772 1302876.554 1450143.948 1373354.357 4139791.72 4029150.083 4098876.01 4046335.963 3837927.979 4004645.84 3759350.884 3754320.46 4831617.065 4383469.424 4167422.125 4122272.397 4345648.649 4954733.753 3670980.944 3823620.623 4440352.373 4181613.536 1500656.728 1600030.28 4551366.825 4478311.901 3651163.364 3594428.401 4473226.898 4315506.834 4518285.119 4352166.261 4426967.686 2922274.279 4246568.625 4394898.8 4718455.329 4623393.181 3659115.757 3707704.182 3235006.136 3098485.755 1304957.313 1319597.298 1131585.26 1293379.137 1862541.256 1885093.941 1336173.786 1416493.885 1351142.9 1229351.843 4100379.682 3788051.518 3889765.936 3846719.318 3954810.331 3703340.544 3508929.912 2948403.764 3231315.217 4449402.867 3949820.511 3991373.411 4202564.228 5407615.361 4102184.85 4373081.985 4088307.379 3670797.513 1586652.623 1654838.963 4092545.827 4778361.566 3937425.646 4602183.864 4205336.389 3811327.045 4478095.636 4488854.078 3752465.152 4478678.262 3724605.351 4369985.873 3896152.6 4063322.515 3920311.094 3690003.686 4379193.656 4579341.661 1341032.707 1269034.993 1327880.567 1270731.83 1627159.366 2697873.146 1188529.162 1129530.351 1242498.331 1275547.012 3921863.19 4135867.455 4786894.835 4426965.33 3991885.941 4655264.565 3798415.24 4318753.868 3709754.478 3181649.664 3529408.87 3586319.046 3950631.801 4208597.541 4052586.463 3405188.209 3407846.609 3821032.128 1389501.65 1360345.356 4276749.018 4498285.417 4258975.897 3561963.273 3792634.13 3719427.595 4770139.857 4519083.758 4119450.846 4201005.092 4388077.879 4303360.713 4160029.006 3568806.151 4012544.307 3859477.271 4231372.991 4402207.459 1280897.194 1206778.731 1105280.413 1051813.488 2420780.807 2022641.326 1362399.585 1206940.05 1647633.97 1545106.924 3823995.254 3901111.303 3505487.777 4304241.963 3981105.61 4017972.176 3761076.944 4426882.409 4024487.002 4122000.346 3665761.04 3247595.702 4015840.512 4739953.934 3885893.662 4560290.804 4388772.529 1832223.857 1807944.657 3873562.594 3742122.18 3646041.16 4034988.067 3238802.917 4239651.662 4604270.605 3710651.873 3739050.754 4765357.749 3862471.437 3836217.074 3992561.179 3983542.716 5031983.259 4552903.882 1560205.867 1545949.912 1311497.828 1625269.45 2273031.939 2302195.179 376.4096_247.2 - - - - - 376.4096 247.2 4 376.7591_63.8 300350.2609 0 0 0 1028830.87 810010.2825 0 591125.3028 204592.4901 598716.0785 594935.7863 717077.8832 500716.2432 765372.5489 406691.2931 393304.9499 366253.9366 565540.6947 683645.2829 798530.1245 441935.2589 701676.9724 339862.5344 768539.1067 463592.1559 835644.895 256232.7391 469734.4525 810127.1562 0 384977.0796 747818.1428 628244.6727 354276.4463 334867.1567 207054.9753 338704.5295 395347.822 0 290424.2519 221557.2206 385873.1506 490031.6756 471611.9796 785517.5177 624592.9298 0 0 0 0 0 0 219909.5608 194723.0134 775731.0528 466219.8244 677445.2284 683599.8266 507417.5216 499992.2083 274707.8743 466318.7864 787810.3906 401716.2099 650273.4738 184301.6411 728563.6971 413707.1135 202590.4975 779461.7823 275201.6318 516002.6562 196716.6428 496077.2409 699140.0292 662150.3254 437706.4671 676704.4166 224691.6745 406826.7934 471729.4145 627717.8434 543641.4976 251880.6246 488663.8593 626618.7328 398057.4209 290563.9133 238891.3271 264959.0581 475223.6177 530586.5764 502144.1068 0 0 0 0 0 0 0 599952.4387 0 315169.8567 734629.4088 581515.6183 501966.8495 449601.1336 869579.7685 878373.5761 420454.0984 0 336193.8268 532179.97 599163.0933 577525.1134 555325.6129 0 727965.7615 402251.1333 473970.7755 426727.3167 495862.0427 227575.0812 751290.9838 284923.6793 0 294310.501 261948.6815 673293.2094 205081.4188 756017.675 561785.1114 630966.9658 463174.568 0 688545.8455 698263.2363 667290.2536 870135.0352 294000.4808 383741.4984 0 0 0 0 0 0 0 456668.8096 611546.2525 900629.3314 738350.2424 611928.236 464259.6284 514619.0936 354726.4924 703573.1079 208465.2474 422334.9839 479450.6209 1002706.252 611104.5028 1008480.7 442895.0541 608247.6815 701874.4504 671904.8519 558375.7001 365323.288 0 0 214528.132 272578.7192 186604.3542 382366.2511 409720.6914 310429.3921 222062.5628 365075.6483 0 318445.59 0 0 0 587242.2237 276666.7228 236656.6734 0 0 0 0 376.7591_63.8 - - - - - 376.7591 63.8 4 376.7661_27.9 0 2994690.426 3278059.572 1861900.234 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2161686.818 1923269.153 3499810.597 4114087.048 2615722.757 1543277.178 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 0 0 0 0 0 2503017.139 2138643.231 3214811.616 3323186.346 2100699.015 3326129.811 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 0 0 0 982523.8073 1813564.083 3018394.996 3393806.818 1930107.581 1829289.194 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 2370426.953 2136451 3781257.256 0 376.7661_27.9 - - - - - 376.7661 27.9 4 376.7787_41.7 2211112.738 0 0 0 3017931.182 2992461.032 2279511.901 2024558.268 1757784.708 3263302.259 2963987.125 2740898.746 1583295.646 2850009.037 1881318.974 2028006.41 1376914.002 1766229.686 2304016.999 2632391.345 1764389.172 3067232.248 1372637.688 2605951.39 2843040.035 2918645.126 1688466.357 1460368.31 2945635.215 2666625.146 1970131.566 2950847.351 1729014.94 2707525.197 2500573.933 1559719.479 1986306.228 2826892.464 1969194.556 2562390.02 2028622.133 2887282.716 3310258.303 3214375.238 2969362.045 3087158.755 0 0 0 0 0 0 1594945.196 1742147.823 3015629.523 1861180.849 2640863.319 2063248.672 2564182.646 2093388.764 2058841.112 2291212.031 3476142.256 2774242.598 3550210.894 1466276.553 2688526.976 2076641.333 1094081.01 3030495.193 2158407 3018691.187 1572479.702 1614508.541 2541748.057 2636862.021 2133068.267 2181498.586 2617203.467 1900919.671 2857181.189 3057878.691 2797674.646 2578220.838 3039647.783 2163242.256 1566901.212 2657709.449 1845024.117 2525454.243 2371756.422 1930250.73 2580286.041 2524851.58 0 0 0 0 0 0 1929254.155 1992212.306 3180197.134 2630830.22 1757060.644 2536217.532 2129375.719 2864460.801 3240455.896 1740424.13 1717286.747 1712626.094 3387584.996 2357839.842 1787933.855 2324401.336 2499066.807 2776763.487 2164982.131 3471330.842 1613736.284 1625386.49 2237060.245 2802439.672 1237928.674 1509279.774 2424034.161 2108390.755 2583712.992 1562837.14 2887034.503 1886217.19 1900032.45 1782529.372 3338543.185 2153456.236 2677982.907 2176030.346 3747507.665 2408071.78 2475993.006 2204662.693 0 0 0 0 0 0 1820217.103 1919939.798 3377917.474 2079639.869 1615857.706 2233039.129 2813092.935 2220327.417 2828915.632 2010557.89 2077347.826 1764800.019 4330365.772 2932501.488 3407012.642 2527726.117 2604411.542 2281471.767 2115357.243 1871818.613 1846422.18 2185340.2 1558084.3 2079000.27 1453398.235 2095765.851 2836723.281 3116134.48 2249630.694 1687215.392 3013356.379 1767191.5 2356377.965 1789239.719 2817181.252 2118042.066 2601864.512 2328167.794 2434533.649 0 0 0 1885012.954 376.7787_41.7 C18749 Naled M-H Unique InChIKey=BUYMVQAILCEWRR-UHFFFAOYNA-N 376.7787 41.7 3 376.7885_35.9 3069802.907 0 0 0 3894526.32 3919858.664 71262.99486 444229.5313 4231282.879 274967.0921 797819.2885 0 1917376.475 349066.2683 851432.4769 1023716.899 850148.5558 171141.9629 1815323.988 0 1799324.334 1332808.918 216122.2877 391004.2521 2815719.407 3380873.374 1120901.139 1588900.985 494500.1744 271227.0165 386139.9089 505049.2987 2089010.013 1147559.792 598246.5226 4574775.561 0 0 0 655476.944 407558.58 768030.3107 961675.678 803395.8677 2820367.068 3619534.901 0 0 0 0 0 0 0 0 1055901.114 0 0 0 0 1174906.485 0 0 1926162.592 1816227.573 0 0 0 0 2930772.324 2540479.291 0 477716.6274 0 1639587.779 1176000.477 3271993.909 484364.4646 0 0 923970.7312 0 0 568277.3359 0 503336.1839 721305.0157 0 0 0 0 0 1193866.013 2086162.33 2354066.425 0 0 0 0 0 0 374331.8456 0 0 1458193.79 895006.4353 0 0 1127044.523 443203.672 2472539.095 2732718.725 0 842989.7496 405585.3646 0 0 0 474350.011 0 0 0 0 0 0 1215787.842 6206380.538 0 2778548.148 2375596.071 2127440.825 0 0 778910.5455 0 1632158.221 0 0 0 0 0 904917.2644 1077115.97 0 0 0 0 0 0 0 0 798577.2451 0 733640.4997 0 486680.6376 845676.1605 0 0 0 1375328.285 0 1937664.815 497308.6909 1188357.01 671187.5001 1978286.111 0 0 0 627716.3793 2245164.694 627976.1229 0 2341272.775 1338710.949 777093.5478 1489018.655 691764.1963 0 724008.971 626461.7924 511035.3846 0 4627464.661 598749.0816 1554929.229 1309899.792 0 0 0 6238764.029 376.7885_35.9 - - - - - 376.7885 35.9 4 376.8023_32 0 0 0 0 0 0 1225719.609 2165927.946 0 3211608.159 1941806.761 2534007.758 1887449.382 2222221.946 1751291.632 1213029.46 1460669.092 1414184.834 1230965.451 2026861.117 2593534.662 1755003.947 1189996.046 2601900.125 0 2054282.183 1152579.994 1185129.966 2260750.582 3352938.244 1425731.478 2638185.321 1803205.29 2591193.541 2118704.682 0 1530899.91 0 1214687.092 1653536.867 2989474.334 3331279.397 2094928.045 2732472.888 0 0 0 0 0 0 0 0 3113561.074 2310439.466 1211827.605 2738726.932 1211451.361 1773394.374 1768255.042 2035439.832 1947121.235 1828696.897 4227657.642 970432.8701 1545282.029 1304003.814 2326470.749 1449894.405 2625199.102 1373898.909 3001586.696 2261360.534 2092897.53 1207702.264 2486545.203 3385186.521 2208150.034 2044947.329 1042347.053 1646934.159 2374596.175 1978967.661 1115044.409 1117636.757 2246182.693 1373181.111 2521480.299 1493337.683 2066229.573 1519102.388 1344993.501 1921671.846 1292062.738 3915800.332 0 0 0 0 0 0 2093247.151 1943409.154 2514436.747 1909328.291 884758.5973 2145185.298 1228693.611 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2652881.174 2126842.209 0 4771180.691 0 2611609.291 0 0 0 0 0 0 0 0 3259019.343 1152246.444 0 0 0 847148.6244 0 0 0 0 0 0 0 0 0 0 0 0 1808950.206 2293958.476 8696117.656 8977965.061 2159286.186 1884934.208 0 0 0 0 0 0 0 0 0 0 1611484.318 0 0 0 0 0 0 0 3330736.227 0 0 0 1184526.201 0 0 1709449.035 0 0 2794624.914 667492.1328 0 2180833.854 0 0 0 0 0 0 0 2077416.833 2078484.029 8852621.751 0 376.9464_28 - - - - - 376.9464 28 4 376.9546_28.3 1981323.259 0 0 1030321.587 2461269.422 1321478.944 0 1677781.536 1408458.437 1328541.599 1114519.94 1725494.044 1866211.191 3281285.786 1087357.523 0 3218567.555 0 2562375.3 1742874.107 2188076.265 868452.6589 1219972.536 3133401.015 2170899.511 1300824.422 3303710.091 715873.8412 1523941.479 937725.0009 2357005.519 853503.3608 1489848.423 2836262.577 2013321.055 727963.3624 953854.7519 633822.6938 564926.1622 1342132.033 1013732.194 3125251.412 3895207.26 1592723.368 3452495.876 1994958.295 0 968232.9903 0 0 1621923.453 0 0 0 955776.2294 4039449.288 0 1774826.35 0 0 0 0 811366.0796 1039722.827 1605562.413 0 0 0 1095936.117 1646835.565 0 0 0 0 549382.5829 747114.8389 0 3165320.343 2174446.769 1153526.631 0 0 1058674.229 1431228.049 3600952.962 1109016.11 546581.8658 2154794.961 0 1602656.453 0 2474434.035 1672321.195 884578.9927 0 1822532.247 1191759.289 0 0 0 1166199.34 0 1130668.794 1397732.202 936639.48 710734.6242 469847.1551 0 1304905.062 1143167.172 2520281.356 1532030.343 1482366.432 2604804.068 2139504.692 902497.6242 1372995.433 1921485.084 1611839.953 1446158.532 0 2710720.992 3176556.839 743888.6589 1171869.413 1143317.457 1805703.311 5753427.271 2667641.401 1969165.269 2295822.269 1492957.3 1080213.372 3078454.722 3233269.121 865686.9357 0 0 797167.6516 1627874.395 1435024.594 743118.594 0 0 1336263.929 0 0 0 0 0 1950836.628 1806360.073 6044012.684 672654.1762 646062.4408 1653225.185 1041380.594 1545498.263 1889144.316 1045668.013 2298491.567 1421142.887 1569444.888 1356017.309 1136416.05 1600917.162 3061497.704 0 0 990469.6617 821126.5441 956543.0967 0 2349771.065 1140982.212 2005732.199 1364533.108 1331414.097 0 3636794.024 1468864.506 889008.1389 2420195.718 3127699.669 702071.0872 1303121.016 624114.4598 2046899.554 1677099.911 1776872.528 3028903.076 376.9546_28.3 - - - - - 376.9546 28.3 4 376.9944_28.6 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 1379876.975 1300369.223 0 2190496.522 1996208.55 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 913617.8065 1308931.794 1763075.492 0 0 1186167.465 1171157.379 0 723033.7854 0 0 0 937350.8905 0 2394474.536 1363085.525 0 1128601.115 2762337.756 1162685.044 1500010.028 0 739533.4134 1559556.157 824469.5572 0 3506926.126 1153082.841 1616992.363 0 0 0 0 0 0 0 0 0 0 0 0 1374194.248 2271514.043 1249149.853 2733335.726 1292756.851 0 1582222.807 1164591.28 791775.8676 742300.7264 0 0 945541.8576 0 0 748855.7605 0 0 0 0 0 0 3853768.328 0 0 0 1319094.689 0 0 1281220.002 529627.4081 1291974.55 565939.5746 0 1142090.339 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1734177.775 0 0 0 0 0 0 0 1491941.087 0 724521.7212 0 0 1375753.279 1902497.71 2640248.646 0 459247.272 1494171.733 1577248.239 577084.1222 1214675.781 1588862.797 1532618.338 0 0 0 0 0 0 376.9944_28.6 C12285;C16634 Sucralose;5-Fluorouridine monophosphate M-H2O-H;M+Cl Multiple InChIKey=BAQAVOSOZGMPRM-UHFFFAOYNA-N;InChIKey=RNBMPPYRHNWTMA-FTOLQWCVNA-N 376.9944 28.6 4;4 377.002_169 764364.5758 0 500862.1388 0 0 216902.8782 701723.3626 441227.2009 0 0 0 194666.3313 562961.2281 566433.0829 620286.9447 493715.1 451363.6805 362038.1901 647444.6925 786837.595 0 764301.9725 546819.037 872777.7706 0 0 566238.1708 308018.3505 625701.3441 654593.0464 614848.6087 703511.5033 0 506812.0861 675263.7209 232204.6591 775172.3315 0 731847.1407 330541.3472 0 0 0 449133.897 0 748527.5101 89765.7623 394257.8648 0 0 581059.5385 251966.4861 391923.6689 416219.1612 385691.022 479252.9229 441906.1813 281271.9441 338165.5168 252171.8966 461477.0002 418690.3748 287486.4255 996441.9835 1347711.097 1222432.378 654874.2051 481762.0978 402751.9673 355441.6541 443426.731 503022.08 462115.822 490819.9537 458295.9328 374952.8527 646786.5759 415800.6549 435240.5887 364755.9236 345638.3119 436750.4254 552525.3013 710915.6272 563053.8681 644470.0024 398562.9448 723692.0644 685669.9369 681610.1692 688898.5141 654263.0973 506232.7246 700477.8881 525050.2554 571554.4141 889797.0434 0 0 804138.7611 401553.4507 355319.1315 851282.8947 553580.7309 236410.8279 220085.6215 451848.163 671155.7553 454223.5892 555560.641 547024.6476 763702.3113 738061.7245 610034.9516 455380.4953 579080.9392 478920.4846 472280.5552 678232.7004 504099.7064 396805.5624 252940.9913 412651.6183 629667.6304 751585.2872 847221.6547 0 601803.2178 584606.9441 659298.3151 417403.3178 699288.6447 701905.0225 474291.1665 677584.3757 194536.7148 768627.6313 303757.624 868968.9054 616649.4731 511917.7151 696850.3339 777124.4542 1043514.142 1073897.536 438785.385 0 660908.5521 667861.2532 924266.4035 327551.4428 506286.6018 374540.0466 385446.949 390778.4739 582044.0303 779233.9326 744102.9091 313526.2398 234378.0604 495822.9625 483745.6829 646713.6957 551131.543 406444.5623 455244.4778 310161.3814 386065.6625 679953.7978 600771.8036 489495.9311 405773.8707 691909.151 281762.007 509894.1536 650604.5185 673904.6271 807455.9243 739471.2531 673276.2522 722083.5104 720806.6651 604500.8953 519754.5375 499209.4624 513543.4425 553511.3292 865278.7771 1028398.473 975125.3481 1036744.342 377.002_169 C18547 Boscalid M+Cl Unique NA 377.002 169 4 377.0565_171.1 0 0 0 0 0 0 110479.4796 195311.7051 0 64078.672 183936.0859 0 131881.4859 156265.2012 148670.0004 150962.3411 329299.0875 142392.097 151026.5571 170965.6516 0 345391.2914 248067.1282 241027.6568 315718.9475 207680.7644 0 0 198965.7739 0 330224.4934 251005.1009 271813.1952 139545.7625 207721.3768 0 167486.5282 0 222105.0856 0 268057.0749 53181.54945 208557.2272 414780.069 0 300248.7719 0 0 0 327131.4426 0 0 340845.9492 304152.9187 276674.4851 275671.1552 294804.0473 236577.0332 306205.5801 368329.356 271298.2158 291228.0527 0 158082.9414 0 195633.8376 205557.7277 0 0 0 0 158918.428 265746.9542 177392.3798 176687.438 176537.0007 194666.5629 137203.702 0 0 306415.0734 281107.8792 234564.1569 0 119538.3508 242332.1932 246550.3438 262098.8492 99638.66343 217999.2672 240661.8416 85915.60929 94133.0926 204591.0746 0 0 0 0 0 0 170243.1465 258640.6 278845.3619 0 96300.88463 0 159977.3578 271116.5089 305068.012 0 226200.3994 287568.4975 95145.29597 152959.0569 265879.5801 0 204029.8407 153489.0374 261902.0992 160026.0473 177904.2194 195327.0216 0 179226.5435 293455.029 0 139081.4845 147611.263 187619.3608 264182.1012 190573.6605 317456.1747 323353.9153 183778.491 235010.4056 156868.2323 329838.0322 209050.1186 190195.7035 129542.8864 318098.5965 262983.0773 0 218999.4252 0 0 0 115861.6874 186767.9884 237771.9577 297616.2669 342250.5648 206343.6405 203378.9044 110603.255 179054.5852 197710.5115 153029.2855 155543.5773 461366.1309 251232.0775 247945.7844 217615.9827 246133.1016 266792.3976 203361.0585 410173.788 335603.9511 169371.5213 309197.2774 224285.73 214795.9969 0 153836.9786 231472.6785 230132.0864 200583.3741 218640.4707 270744.2774 278981.8218 0 224556.7236 113984.7263 150312.2442 140332.244 310581.3276 283496.1786 0 0 207206.1933 135046.547 377.0565_171.1 - - - - - 377.0565 171.1 4 377.0679_76.4 0 6360024.589 22336622.74 21870339.49 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 22686237.31 24058862.48 8436934.044 6072522.435 26647084.4 25671699.82 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 25699874.5 27013154.06 5653666.598 7523376.802 24940403.28 26760429.14 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 24920329.88 25309512.8 7150272.241 5665867.405 24774581.59 25930556.71 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 25929180.26 28099900.48 6175744.84 0 377.0679_76.4 C14295 Ritipenem acoxil hydrate;Penemac;FCTA-891 M-H Unique NA 377.0679 76.4 2 377.0832_20.3 820978.1319 1488201.127 672010.3438 796707.569 612159.6257 932742.6751 0 0 18696506.19 317549.1254 270591.122 7901173.771 922745.1279 0 0 0 0 0 0 369536.7864 0 169328.3894 232527.6707 2687048.536 637620.3851 226497.2723 3147365.489 277706.608 0 5650617.195 560665.328 50492.2204 1023479.201 2097675.193 118470.974 57767657.89 419180.9072 535451.6394 573932.8014 1824895.171 0 245070.9306 0 0 513481.7945 372461.4102 860538.023 0 806942.1953 1452446.563 3012924.84 3122498.147 527377.9185 186206.2031 5814974.075 0 1156464.593 0 364533.9881 5900722.276 808299.7214 324520.9345 2020634.697 2684020.035 1271800.051 1336918.519 1034624.374 1397288.604 6738760.872 2977242.643 27376783.98 2519587.661 307457.8808 307516.4267 3572001.381 3347434.646 419326.8047 466732.0508 0 2521811.636 813840.014 1119252.499 269812.8555 5247195.762 398979.7871 2457598.319 1508521.227 1727812.666 1307566.985 1403919.7 0 1873516.508 1597514.103 3067149.145 2664729.155 1625243.299 1367054.26 816531.8332 965132.6026 957378.5555 689702.2786 703055.5481 1007964.038 5632033.754 2146041.146 752690.9143 1183569.395 669688.6418 873416.3837 61670296.26 964868.909 756427.9005 921114.8877 724884.0974 1113824.834 832479.9476 834800.633 872006.6811 1148763.209 942413.3196 741468.5801 773297.2359 764997.1452 775030.9245 1304108.527 3097398.179 735579.9546 2042254.86 3364715.205 1919572.962 1141716.743 1057466.306 4658451.607 737029.0178 2229241.359 847270.9045 995926.7332 782185.9162 694501.3196 827918.4356 1035873.238 948785.8763 1247077.682 1027314.459 953776.2601 0 554683.9676 1013812.111 0 0 0 0 6227236.658 0 872533.7802 258815.4139 6221381.416 19881460.49 4429331.995 203996.4946 86432.46702 0 0 184844.9068 0 2084052.835 0 0 0 0 0 0 34347144.88 0 1876888.772 0 627006.9427 1245590.167 852188.1334 0 6443087.708 1269803.031 517360.2937 30044932.5 5505135.667 352841.3451 0 742345.5841 281445.0096 0 976931.0264 377.0832_20.3 C06869 Carbenicillin M-H Unique InChIKey=FPPNZSSZRUTDAP-UWFZAAFLSA-N 377.0832 20.3 2 377.1217_75.9 0 7475638.602 13968841.36 12043442.75 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 10026389.87 10904384.04 5383933.666 3211975.599 11508067.06 11408519.26 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 14358908.9 13766851.53 3585518.46 3867508.342 12428066.07 13589070.28 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 12618040.24 12650906.42 3837918.22 2716183.007 12136579.23 12076042.94 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 14062601.24 13817197.56 3368034.645 0 377.1217_75.9 C02549;C09073;C09151;C09168;C09351;C09402;C10725 Kievitone hydrate;Chasmanthin;Palmarin;Plaunol D;Budlein A;Elephantin;Nortrachelogenin M_[+3];M_[+3];M_[+3];M_[+3];M_[+3];M_[+3];M_[+3] Multiple InChIKey=QISUKJAAXYVLMA-UHFFFAOYNA-N;NA;NA;NA;NA;NA;InChIKey=ZITBJWXLODLDRH-UHFFFAOYNA-N 377.1217 75.9 2;2;2;2;2;2;2 377.1594_170.8 0 0 0 0 0 0 0 0 0 0 48848.82902 132736.5276 356176.5162 0 0 0 0 64382.87254 54175.55102 0 0 0 0 380947.8703 63962.67208 86717.39419 0 43708.01891 0 0 0 0 55773.96388 0 224253.5476 303893.0111 199794.0829 0 0 67466.59912 0 0 0 0 161345.3274 135211.6652 0 0 0 0 0 0 0 0 89798.42408 99152.6105 0 0 0 112681.3346 0 0 71125.07255 402900.85 0 67954.69073 350511.548 381425.1586 0 0 0 0 70955.06011 80222.64842 56176.39433 145423.0565 0 0 0 65698.04619 69054.04084 279648.8342 66718.43921 69657.68052 0 0 0 0 0 0 0 192627.6158 92481.05486 70451.39029 0 0 0 0 0 0 267804.2157 0 0 0 0 0 0 0 0 0 0 0 0 78197.46471 0 183398.5342 0 0 0 90084.11514 0 0 0 0 0 0 76562.20533 0 0 0 0 0 0 305323.5106 0 108926.6367 150106.2829 146438.2152 0 0 0 112967.5608 0 0 0 0 0 0 0 0 0 0 0 125873.85 0 0 0 0 0 91169.89709 0 0 135853.5258 130317.1642 70791.35738 0 0 63651.66157 81626.41462 0 0 0 0 325859.8309 0 54323.98141 0 66877.35946 0 0 0 0 102968.1695 209984.6545 300124.6974 0 0 0 0 0 0 377.1594_170.8 C08757;C09362;C09433;C09517 Chaparrinone;Cnicin;Eupahyssopin;Niveusin C M-H;M-H;M-H;M-H Multiple NA;NA;NA;InChIKey=WGVJNQGTZSPMCY-URXZPSQPNA-N 377.1594 170.8 3;3;3;3 377.1843_183.8 0 2319602.122 1382635.44 1367790.148 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 2678054.163 2185754.544 2453295.956 1795064.816 1631412.842 1971916.689 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 2466688.679 2039037.164 1768488.37 1456801.381 1673718.071 1583085.566 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2101832.182 1620000.674 2147354.292 1961801.453 1394775.805 1376835.659 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 2712375.097 1561605.551 1822068.808 0 377.1843_183.8 C06497 WIN I(S);WIN 52084 (S);5-(7-(4-(4-Methyl-45-dihydrooxazol-2-yl)phenoxy)heptyl)-3-methylisoxazole M+Na-2H Unique NA 377.1843 183.8 2 377.1897_234.3 0 0 0 0 0 0 0 0 205798.2713 297205.4812 376273.1996 189400.0986 0 0 0 0 0 259808.6856 189700.6142 0 233546.6428 154079.7663 0 373218.5312 343997.4038 409136.6448 0 150440.1248 234580.0953 0 171031.9429 0 0 316052.8942 327906.8199 0 555807.3732 0 293547.1053 231252.4394 298960.4005 0 300848.9461 486210.4842 587818.784 600787.982 0 0 0 0 0 0 0 0 0 0 0 0 390824.1957 300969.8654 269287.8031 289253.1973 394116.6328 0 302136.132 204763.1977 818209.2676 641900.7716 0 230856.6578 0 232792.4456 336706.447 373025.1976 266102.2668 207331.8497 236283.5311 0 211594.3849 236234.6267 219569.6597 563488.4183 235728.6383 261923.489 224568.6538 435938.5751 0 431573.134 239925.8758 209609.2795 0 373141.1905 361378.7865 329720.9698 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382709.993 268235.4627 0 236201.3724 248138.502 245784.7323 413886.7883 0 248597.3631 263661.5372 315420.6363 265241.7913 163132.6769 334507.1878 713378.1602 215167.9113 0 232986.9372 0 0 231090.3434 399634.8899 295322.2311 335539.9864 272624.2549 435593.6149 322985.8259 310344.034 322267.441 0 235246.5754 204161.0227 245866.8265 0 0 519642.4762 305520.1569 0 0 0 0 0 0 0 0 0 0 0 0 486491.0494 239906.3957 0 132335.2356 283322.0937 619454.7472 188433.169 286608.5568 470789.794 252131.6269 174613.1253 0 0 271037.643 0 0 0 0 0 492400.952 0 0 0 0 0 390451.532 479930.1729 189971.9949 0 491169.3917 358251.2474 450517.7612 0 377.1897_234.3 C14923 12alpha-(Chloromethyl)-12-hydroxy-pregn-4-ene-320-dione M-H Unique NA 377.1897 234.3 3 377.2157_236.1 12176132.39 3199591.3 2261773.569 2319299.433 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 2618932.178 2641797.843 2215124.206 2331887.334 3741582.753 3878567.704 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5822641.56 5559753.699 3894912.862 4070787.417 5641762.479 4489175.425 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 0 0 0 0 0 5924839.876 6045962.388 3869170.588 2367032.582 2907893.378 3130953.177 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 7384371.524 6451257.827 3955467.77 7406442.881 377.2157_236.1 C18178;C18179 Resolvin D1;7S8R17S-Trihydroxydocosa-4Z9E11E13Z15E19Z-hexaenoic acid;Resolvin D2 M_[+1];M_[+1] Multiple NA;NA 377.2157 236.1 2;2 377.2273_246.8 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 257483451.9 110590829.5 0 0 82560948.08 183572703.7 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 124572519.2 0 0 1477207.076 163774442.4 251813.2531 206035.464 520609.4551 550454.1506 465761.2662 939910.5536 954281.8028 473855.3293 1686104.856 567695.896 1245772.589 0 985229.4313 664160.0226 781836.5636 824925.4707 1086598.426 1559565.29 965641.9753 1431879.734 0 0 0 616739.9785 439941.8895 406168.6625 749114.5638 0 872234.9271 606175.2647 588821.6435 0 0 1784075.257 1593982.17 609055.3292 965255.7464 0 777641.7752 1750387.777 0 0 99328545.83 1666493.111 0 10402404.18 12910827.83 12166454.07 8105383.348 8107120.411 8578201.634 0 0 9613915.658 0 8530072.414 0 8991213.939 0 10258078.61 8986874.237 0 0 0 0 0 8976743.093 0 7888945.258 9671266.836 9088392.653 9172155.324 8049886.022 0 9024181.922 7879509.678 8571841.765 0 7589035.733 8898674.293 9044824.148 8177377.6 0 11292499.81 0 8464422.508 7878121.506 20711145.4 17080133.12 0 0 377.2273_246.8 C11081;C17251 EPTC;S-Ethyl dipropylthiocarbamate;8-Methylthiooctanaldoxime 2M-H;2M-H Multiple NA;NA 377.2273 246.8 4;4 377.2344_259 449458520.8 203635452.1 174901180.8 154028298 4422445.776 5064537.102 5980599.626 3799714.515 9535021.704 3120667.694 4679737.679 4469198.785 5225798.768 3373956.092 3763709.913 3512834.99 5146616.235 5869458.839 3683860.758 5752396.593 5373640.42 3850546.476 4007038.857 15686107.38 6237675.16 6034823.707 4857168.57 4778980.85 3595344.975 6389816.174 4713041.303 5426104.177 6237491.933 5285332.384 5649845.638 4234635.356 7265598.176 4454566.24 4040102.669 4529448.871 6113560.03 5087954.293 3383660.106 17601582.03 6989211.887 7367520.77 270283372 249923056.1 169957337.4 154284838.4 257864622 266795849.1 5162504.508 5617635.818 5218264.046 3275553.708 6854904.582 4139967.225 4162309.685 3835908.978 4291603.458 11834749.53 22480078.65 11609482.85 9454705.529 5470471.539 18574170.07 24057673.21 4378230.708 4438195.71 5238537.789 3826887.78 11341998.5 10891796.04 5033655.556 5755308.717 7467424.596 7462790.816 3613909.817 4069589 4654407.778 5464052.439 7027107.616 4310483.968 2823103.397 4908842.191 4340880.292 16152486.86 5166136.336 4466472.999 5193212.811 5149680.801 9712891.327 9421734.077 347452454.8 362498854 198698105.3 186960784.8 285664240.6 273184141.4 4821097.78 5070418.701 3498123.268 7376679.272 5387962.432 3686518.832 11794165.46 3145940.071 3485654.686 5904095.061 3397335.801 3458110.225 3527972.76 4042318.759 7776941.713 8470305.778 4466366.451 4580309.944 4076652.336 5430865.719 8591493.598 8701915.75 4940566.184 7709022.375 12794511.65 3960677.904 4258480.15 14416210.1 14354930.55 6972755.828 3990828.857 10476909.45 4312439.297 4173495.45 8611678.219 12997180.13 4557475.765 12112829.31 6989842.119 6028479.417 7528085.663 7516571.775 325363837.9 325575411 230997290.4 172468230.9 236074998.8 232633377.3 0 114071.7772 0 0 32529673.55 0 0 0 2733954.183 4357776.607 14116837.46 0 0 340235.9792 57966.81445 6898170.677 0 2403655.661 956379.5221 2983499.204 3253717.852 0 709031.2216 3293876.877 2704564.227 2248328.272 1899442.705 162964.5308 0 29672322.5 1259204.034 0 2317552.582 1032925.702 0 10529391.14 4825280.292 1856313.748 2007632.067 291470664.4 288429217.6 224984860.7 291688538.5 377.2344_259 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 377.2344 259 2;2;2;2 377.2524_194 0 0 0 0 0 3645448.539 1767641.947 0 2615076.166 0 2044481.76 3523385.488 2084372.413 2124814.441 2143950.511 2248156.015 2350777.853 2599341.148 2603652.049 2640871.106 2894997.064 2834485.438 2065052.487 2737385.064 3417860.069 3444883.669 3509621.487 3626562.167 2723340.755 2561494.477 3594013.637 3530106.734 3237647.415 3429434.736 1926111.429 2058312.758 3590474.356 3514241.959 3598505.506 3777816.397 3792033.975 3661503.716 2668699.438 2796323.42 3712055.915 2809871.414 2162226.018 1880640.209 1390976.066 1361902.224 962394.176 907804.2945 1664508.354 1418362.657 2512943.668 2442626.797 2523546.72 2666479.179 2777889.556 2742972.689 2815093.23 4087831.407 5327868.366 2739228.837 1961815.554 3005923.119 2909220.319 3057010.716 3047985.341 3054045.929 518530.6849 3176149.45 3298493.928 3236485.667 1517971.303 3319192.158 3701330.795 2394005.579 3249701.689 2494138.59 3430606.505 3450563.538 3451526.147 3436132.344 3425470.046 3521948.379 3582991.283 3479479.98 3943541.461 2614901.421 3582483.104 3686323.624 3688180.739 3602442.885 2103856.867 1893842.904 1653196.63 1343323.864 1271156.625 1027388.844 1991651.773 2335542.365 1784476.649 2828436.595 2971719.59 2990476.703 3189676.187 2117662.38 1218882.907 3157284.854 3010095.846 3206045.567 2103081.5 2044621.679 3012618.096 3901321.044 2339763.139 3474317.679 3429393.196 3426873.323 3395346.693 3333512.688 3496387.508 3547592.67 3261744.692 3500784.667 3592707.495 3579877.697 3715539.902 3139971.19 3560568.861 3550087.898 3658421.083 3707157.447 3731186.517 3656572.305 1372552.141 2508012.957 3525241.635 3993588.328 3797426.589 3675864.215 2390097.065 1978557.695 1746172.55 329953.0938 152615.0449 130286.7233 1606949.169 1850552.271 2344569.245 2397659.795 4235041.94 3114773.244 3152942.295 2858669.056 3040481.306 2703377.309 3073521.033 3188738.572 3183057.785 2958810.748 3071011.059 2901089.742 3278733.66 3066904.627 3268729.971 3388758.61 3359641.241 3336970.685 3071605.968 3535062.701 3241196.865 3457925.415 3335974.851 3571581.176 3676912.026 3659235.121 4006673.226 3691109.04 3746240.421 3868104.092 3456051.51 3674720.278 3433932.797 3669738.441 3932372.142 1864200.871 1213339.518 1037838.788 0 377.2524_194 - - - - - 377.2524 194 4 377.2709_254.2 0 0 0 0 844649.9347 643178.6255 541339.3315 777392.9534 1008070.727 645258.0544 1367701.209 734183.6249 704327.8061 911367.3979 707465.6217 676047.4853 786631.1007 1124769.612 706401.5235 754680.4759 675286.5365 872575.7025 634202.7683 730159.2073 1061911.372 1080203.58 611579.0389 1102090.964 1149448.606 681095.1419 588007.6382 598071.7577 656333.9898 586610.515 586104.8268 633441.3801 536445.8857 662540.6435 719879.3684 533935.8968 1108060.81 586620.62 701627.1407 833495.7955 1700203.339 1241230.371 0 0 0 0 0 0 359335.9712 442983.2213 462583.8795 549998.797 586745.6657 653402.9247 697392.9679 633365.528 1210585.855 951804.2167 894557.677 574427.2369 1138713.27 566869.3703 586862.4547 636865.8199 759550.6564 763844.8135 1272049.944 814392.318 1295759.624 1224525.436 733023.7689 414026.6708 903933.8478 602921.513 818876.1164 667776.9911 391297.1174 739291.3229 1406194.002 604319.9775 786778.2783 836977.2933 926083.5867 701964.2643 745931.7758 1201764.713 742922.6739 1095263.986 1313349.708 1177236.383 0 0 0 0 0 0 772795.3549 926273.8988 378769.0122 455795.2196 588551.8911 706540.5221 1056170.193 705445.0913 729586.0447 958380.6363 933381.9721 790789.9483 983875.7884 604434.863 1194871.101 550315.8179 817745.1588 846949.1132 644156.3762 700581.1189 1177344.209 1100379.908 948193.0376 707847.0531 889776.7715 630765.7492 1021338.034 772517.7055 753721.117 502752.3329 755055.8153 644021.7302 492496.9469 631503.3619 1173932.866 804290.4589 974990.3873 878319.1665 652045.7062 912612.1225 1069409.769 992743.8558 0 0 0 0 0 0 773891.8435 594760.6757 768820.8582 491316.2938 1077814.997 605994.328 609208.4845 723800.0355 720905.1392 609990.8743 890155.1331 707623.9103 720805.4546 752962.9157 705630.2172 501907.3842 587590.9243 730784.9661 820210.9915 924456.6225 947424.2362 759615.3846 1213491.199 1075102.227 1067599.205 900062.1712 658926.8792 1179691.905 702576.095 573596.8154 1611525.017 652934.4844 700285.2339 681479.0504 658947.0856 606271.5591 1023762.205 951053.8352 1575292.34 0 0 0 0 377.2709_254.2 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 377.2709 254.2 3;3 377.2791_247.2 62390651.04 48990018.71 30841933.63 30555954.88 31118863.16 32797020.6 85517157.44 82108107.89 79887843.92 82046100.79 79927417.21 78523607.68 85755714.7 73102563.48 91201998.58 84502984.66 82924988.24 85283255.64 85033767.26 92330343.71 76061901.7 79886045.49 94326728.89 87697071.67 33114585.5 33538584.66 85752391.37 82860387.42 76241245.9 76320533.27 90085074.83 95576232.8 90775620.54 91111505.75 84975338.99 60976087.01 85452583.55 84654754.72 93493493.32 87801121.39 72100063.54 74374357.96 72813646.39 60869252.95 31091286.86 29926416.89 30917533.95 30303978.31 41134358.33 44616050.18 32961738.4 33265164.22 27619439.66 28742305.28 86651095.24 85176381.34 81134806.49 76468794.3 82828443.41 76141456.92 73667482.19 64200589.6 69676250.77 90080958.36 79759812.84 81709090.68 94542242.51 102361791.7 76765975.71 82385349.48 86121611.42 76655429.19 32216098.04 31387895.67 81073047.17 90067481.67 79235708.82 92123753.14 78660926.9 75430594.75 88751465.37 89246353.73 72226571.21 84289717.02 75310626.83 84816683.39 75126329.9 80502309.01 74820724.7 74132580.04 87528257.8 90094836.19 30042076.6 29171511.65 32078128.88 33720622.63 39839211.08 53373297.63 29946584.18 29849071.03 27813358.12 25817898.52 76569155.83 84199571.64 90719780.59 83684704.18 78696470.8 88860963.2 76910075.73 83473384.11 71078653 66249600.35 68128857.21 67860443.41 82184432.92 83422144.99 85987833.6 67967880.83 73119670.21 80340182.67 30976144.88 30891289.17 85149642.19 88689748.81 80520870.29 79151523.55 83481909.88 82687346.44 95700876.74 89915212.04 85060539.65 82514025.61 85968846.16 84050544.4 83319540.15 77439539.49 80424840.91 83064690.66 89922052.88 87551636.02 26933089.67 25965938.06 31172365.2 31281662.5 54915427.79 46903257.83 33567037.4 33500434.27 33203874.88 34173516.98 76977244.89 79475013.56 71735615.49 85753022.71 81222013.8 77537341.38 76203719.38 84582063.02 80500341.42 84290920.63 72452953.51 70203589.59 81938606.06 93015170.08 75597801.78 89287663.01 84434061.66 37332976.18 37073061.39 79859016.84 74535880.08 71545427.47 78508033.92 77396920.03 85946133.15 90803359.09 74839635.61 70468124.45 89337907.91 79134931.35 80984270.25 81921837.43 80607644.24 98376910.21 89166345.34 31911209.86 33327933.07 37031260.88 36910443.42 51523559.88 61880567.17 377.2791_247.2 C20692;C20695 9-cis-10-Apo-beta-carotenal;all-trans-10-Apo-beta-carotenal M_[+1];M_[+1] Multiple NA;NA 377.2791 247.2 2;2 377.3097_277 0 1430741.966 1482934.586 1711088.836 2502902.581 2550580.349 3473448.375 4221736.979 4056187.891 4140464.277 4476099.746 3987799.774 3825253.739 4038937.959 4461185.311 4105678.363 4069342.406 4459198.132 4757583.23 4648633.199 4356509.913 4364077.757 4547659.069 4675752.652 2946889.114 3060201.015 4670184.63 4278699.524 4501833.515 4351133.118 4803811.783 4964442.388 4764621.013 4810599.232 4236100.806 3771080.577 4839726.725 4942873.257 5003555.719 4893412.179 4606037.642 4872278.603 4314810.119 4308241.712 3176855.752 3083790.198 2395282.92 2809642.557 2974581.299 2768867.675 2145587.364 2266062.575 2381237.076 2208296.978 4045988.155 4710493.453 4288439.215 4460194.765 4383340.589 4288449.016 4714202.165 4102947.602 4274722.055 3972793.86 4109617.333 4383535.214 4699112.485 4820740.39 4652082.725 4885915.71 4689526.54 4456344.286 2778734.705 2580852.248 4402167.685 4881895.81 4317788.271 4373033.555 4273182.564 3747502.464 4617390.952 4380181.796 4184404.152 4765041.099 4362505.643 4673001.681 4500790.374 4759335.038 4681334.47 4626143.093 4977753.153 5143121.458 2358010.982 2210607.966 2039896.595 2013103.557 2948411.346 3754915.833 1748501.095 2222963.318 2096218.787 2173027.033 4433830.803 4488434.533 4783153.641 4783352.545 4423832.478 5123685.176 4443673.546 4504253.883 4025783.855 3850148.47 3853126.022 3705691.997 4159851.152 4686169.764 4774744.967 4230013.98 4298617.199 4581406.495 2459683.414 2512069.476 4859623.213 4549800.999 4444050.8 4250517.535 4538083.372 4527901.955 4938102.695 4527173.378 4772338.197 4593362.554 4595519.508 4695743.085 4566107.332 4181194.277 4344899.533 4598024.939 4858626.163 4510058.148 2207431.415 2315222.198 2497130.806 2160067.6 2977668.297 2882833.216 1787196.391 1845170.018 2395946.973 2513787.637 4153034.639 4307869.392 4055287.91 4562897.427 4516456.417 4315465.314 4518757.765 4436197.13 4459263.804 4745259.58 4532792.286 4326709.679 4554763.098 4226877.612 4372415.321 4708902.019 4666376.141 2749362.219 2808285.426 4403116.734 4142603.994 4044502.52 4402164.638 4396110.256 4857477.522 4682474.435 4273800.599 4455067.608 4875211.524 4503860.284 4539118.028 4684074.92 4495072.535 4936947.17 4656547.16 2231705.914 2418904.025 2058999.862 2207768.013 3138289.317 0 377.3097_277 - - - - - 377.3097 277 4 377.764_32.2 2225340.114 0 0 0 5985498.324 1908020.647 1029552.033 965769.0571 2811607.542 3536773.265 1855277.578 1359798.457 953024.5738 1437897.9 1234705.863 1249598.279 1466862.635 681158.9431 623215.1305 775941.4361 3252987.391 3663618.883 1582528.423 2388464.879 2694542.841 2816681.431 984306.4874 776611.41 2795379.96 2492077.194 1588013.475 578102.4962 1419629.161 1195233.503 583309.9332 4345565.238 2295354.452 2590353.304 705200.8682 2574978.328 1906047.061 2683613.853 2762762.561 1974106.458 0 3577778.724 0 0 0 5258715.473 0 0 1630319.225 1774024.766 2076687.066 1782877.239 1630741.355 1447312.533 1622815.75 2222872.817 1560087.978 1477172.68 4343829.045 1244096.576 2182247.175 1425234.909 1604271.289 1465259.372 1838497.578 1449493.932 1739747.671 1717912.337 1599102.571 2088787.329 1629554.411 1519654.429 1651136.784 1563685.567 1206601.334 1483827.548 1783304.902 1570805.647 1426431.338 1423824.252 1689051.388 1800908.267 1943365.996 1515503.091 1876171.87 1763322.907 2278618.452 1643575.206 1905256.531 2853628.758 1685198.466 0 6125123.379 3098788.277 4178270.44 3103462.802 1173215.011 929518.0164 3172085.851 1212135.768 3135009.585 1860057.069 1203877.454 1251098.24 1330928.613 5318917.161 1614270.377 1221853.715 3739345.398 995218.173 1033866.881 1271839.606 1229654.625 1117649.943 1544250.448 1304988.938 1162314.921 1130636.466 1126048.997 1743525.494 2865336.642 913383.7068 1098361.68 1788107.407 3825226.862 2426117.062 1732109.237 1387514.045 1753582.233 1237121.459 2929952.231 2325146.68 1308167.193 1287003.97 2477066.005 1489411.569 1877957.882 3763045.93 4041640.986 4531308.214 141811.8572 1204232.361 6247152.461 401431.8766 761799.5609 619455.3135 2750393.909 897390.1334 729708.0418 643390.4011 1524157.37 2380615.507 2018556.691 2308862.779 1554020.696 1934582.879 2340651.362 2633956.831 3171603.484 2349871.924 2018299.438 1350709.215 1292942.368 599123.1946 557335.1527 1978396.11 2610844.61 2599497.5 689617.1269 1672884.403 4346022.257 2103242.589 2370757.665 1786386.341 4739616.685 1240686.901 2998296.661 1610338.247 2219958.904 2307281.288 2725304.181 2169711.209 1321176.806 1760234.481 5308748.413 1838805.125 4398147.527 377.764_32.2 - - - - - 377.764 32.2 4 377.8645_153.7 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 217947.5268 0 0 0 168940.4369 0 0 0 0 0 0 0 0 166557.6274 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288937.937 126878.99 319801.8979 115512.1665 243139.7266 489916.5669 0 366415.7747 0 0 359557.2028 240560.5936 53064.48224 0 0 116946.2668 40220.93458 0 247999.6253 261162.271 0 211732.8923 0 0 138618.9663 354358.0566 134071.3845 185897.5821 150381.9983 52408.84927 0 0 0 0 0 0 87323.96511 393592.2435 149581.4563 0 290079.9202 0 28497.19706 296898.5385 10540.80494 41757.94558 111999.8735 113537.2 177345.4638 210732.8892 0 0 341110.3296 200155.3656 253127.9756 169730.2112 119279.474 307531.6722 174736.9389 166787.8602 276881.9197 240784.7094 248717.3541 44728.01859 0 214660.1185 71636.12976 243427.5963 0 0 326187.7545 278186.0162 129172.4134 147298.9556 0 211054.5973 0 111458.8793 0 0 0 0 0 0 308631.3699 0 157192.3348 104327.4762 152971.8111 326278.7043 246613.3934 0 128786.6562 0 86936.67901 159177.5012 0 0 187670.6196 0 0 89349.87759 259833.0281 444029.9894 125703.5556 96398.65703 0 0 386868.4498 0 0 0 0 179706.2604 0 0 162120.275 132277.6214 156899.2703 121301.6648 0 284021.0036 383873.7763 0 0 0 0 377.8645_153.7 - - - - - 377.8645 153.7 4 377.9049_26.6 1083137.411 0 0 994918.0135 1669171.462 1498788.667 1471764.786 2364516.065 1653921.593 1327842.401 1230492.088 1119334.575 2902639.979 2116946.085 992534.3912 2204870.342 1861738.604 1030216.352 2723115.976 2166317.562 2669533.066 1111472.786 1258392.772 1374273.965 1558522.844 1665157.268 1288415.928 4292351.13 1178188.598 1519114.325 1207298.806 1385193.674 2120685.485 1071644.895 3290395.577 1300529.124 2568998.446 1465835.173 1367935.751 1394674.545 1398561.874 1287516.864 1112883.14 1415725.247 1397774.594 1686742.238 721370.907 1037246.817 1646685.99 0 1623800.066 1861586.717 1829424.767 1831483.473 1969361.34 1462776.069 1225102.035 1426710.499 1969795.33 945381.3365 1910507.178 2145158.39 1937583.022 1876426.609 1777943.399 1501386.981 1730323.992 1490496.947 1053424.227 1734195.109 1178336.416 1551727.066 1623714.458 1754724.938 1304090.949 926540.7717 1008628.043 1512987.056 1609209.214 1480620.471 1833487.7 1241963.093 1103073.041 860409.9544 2575023.58 631570.4541 1434445.408 2181963.299 1568805.576 1005045.338 1413287.941 1017205.754 1832717.689 1413142.363 3304530.203 4502296.848 0 0 3275237.7 689465.8246 1863788.083 1826028.652 1275584.477 1564002.065 1428407.951 1474803.783 1326203.784 1257309.865 1255702.136 1231377.796 2331522.709 1312568.462 1361942.611 1694199.081 1418168.72 1323120.289 2334388.335 1161909.641 1157609.079 1361374.582 1684976.358 2278612.665 1318320.618 1383611.028 3141324.483 1702552.611 1472245.854 1241111.386 3003675.794 4387465.082 2441465.993 980740.5451 2484498.724 1190802.062 2540437.061 1312078.499 1105221.335 1305526.397 1360815.045 1377136.994 1796570.488 1487503.278 949172.2771 988900.0499 1307915.453 0 1006678.255 648650.1839 1784901.291 2258519.95 1030123.258 1907782.812 1644452.077 1798075.556 1278546.946 1736746.701 1623873.969 1198063.645 1124507.459 2076529.623 1831942.846 1349930.756 1814118.221 1164340.377 1325626.639 1413364.242 1371848.221 2385541.982 2083459.247 1160533.073 2150787.855 1771550.888 2072955.665 2987944.06 2987456.291 1843810.875 1500326.533 1892333.298 3481552.443 1504969.868 1385364.224 2101278.854 1519180.39 1778601.952 1502468.298 1960437.719 1662459.364 998282.8167 662194.2896 0 1469868.605 377.9049_26.6 - - - - - 377.9049 26.6 4 377.9733_25.1 0 2330853.96 1321971.12 1007467.746 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 1440718.521 0 0 802244.6627 805781.4312 1334187.628 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 2827728.971 1234942.115 1100998.44 2044580.689 322756.9813 385112.4386 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2804431.818 381871.8196 766425.3842 696697.5099 547607.1531 501315.8045 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2096649.417 686353.2523 1161693.341 0 377.9733_25.1 - - - - - 377.9733 25.1 4 377.9907_27.3 1126018.073 222506.4472 569938.1747 754304.7679 0 0 0 0 0 0 0 1152890.324 0 0 0 0 2146658.214 0 0 0 0 5943912.724 0 0 0 0 0 0 0 0 0 0 1050382.46 0 0 0 0 0 0 0 0 223528.5453 0 0 0 2981026.144 838280.1166 597551.0158 1016486.614 621874.3419 1561320.513 934392.2855 3767606.979 0 0 0 6175957.519 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 1596984.325 283868.5985 586775.2916 1404134.772 1109935.645 1847523.81 0 0 0 0 0 0 0 0 0 0 9088781.216 0 0 0 0 0 0 1483101.626 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 572081.2103 0 0 0 0 0 1059128.868 1175309.875 972598.1935 1028545.546 1523795.323 1701484.703 0 0 0 0 0 0 0 0 0 0 248798.6145 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 885814.1569 0 0 0 0 0 0 1622050.317 1575917.838 1306680.505 2582999.172 377.9907_27.3 - - - - - 377.9907 27.3 4 378.0702_76.9 0 0 0 1573467.783 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 1411275.709 1918853.366 0 0 2238272.046 2162042.184 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 2116767.749 2761447.868 551466.2723 584421.2828 1821929.14 2586018.005 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 2720842.843 2856492.494 481820.9027 468995.7117 2575248.198 2725689.005 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 2800357.352 3065424.094 663861.2692 0 378.0702_76.9 C14295 Ritipenem acoxil hydrate;Penemac;FCTA-891 M_[-0] Unique NA 378.0702 76.9 2 378.087_20.7 0 0 0 0 26154.11222 81973.12849 186054.5139 0 2270149.726 99180.2713 0 839760.2683 139699.5772 0 54171.32126 723544.123 0 42194.26627 73384.80555 369914.7952 0 0 1065742.044 239415.9164 101094.7098 383895.9936 557283.3235 0 0 600520.841 93852.37347 89342.94756 340996.2779 208851.3886 814261.5295 6796503.081 102470.2317 0 0 198589.5804 0 775206.4888 516354.5069 824080.9947 0 38000.93703 0 0 0 0 0 0 416764.2129 941038.7252 0 0 0 0 0 0 0 0 0 0 0 0 0 1087037.177 134036.328 2793403.959 1184310.924 0 0 0 0 0 0 1396297.113 0 0 0 0 0 0 0 1584720.206 1214853.89 0 1845009.806 0 0 0 0 0 0 0 0 0 0 0 172593.9835 0 380332.7687 534316.0126 254824.8863 299015.8668 164467.3379 282361.6493 635980.6576 7204079.381 1124231.993 0 853908.9484 777152.4624 439060.2139 0 121241.7769 145594.1978 386919.0788 0 680321.447 130223.0836 0 837566.9948 1051821.772 0 122321.9851 287055.4757 312648.0584 1423324.459 777298.2412 778067.0193 489031.2048 553154.5493 425099.7769 270253.8117 475666.807 0 145310.7005 342018.66 153682.2099 0 0 0 0 0 0 0 321613.0418 710747.8965 1358671.573 0 38659.31087 238485.6898 743350.5184 464061.5952 211867.0357 604102.6165 139681.6109 0 2155303.63 0 0 0 0 1513317.505 0 0 0 611950.1009 0 0 1241639.732 0 6547934.285 0 0 2075597.859 0 0 395142.6957 41848.40918 1098770.6 734895.7797 126437.5495 788092.5502 620268.4303 0 0 0 0 378.087_20.7 C06869 Carbenicillin M_[-0] Unique InChIKey=FPPNZSSZRUTDAP-UWFZAAFLSA-N 378.087 20.7 2 378.0998_42.6 1293589.209 2950277.962 2160405.593 2272327.571 1271746.978 0 0 0 0 0 0 0 0 0 0 355100.1089 0 0 0 0 0 0 0 0 432596.1415 255525.5175 0 0 0 0 0 315905.4844 0 0 0 0 672708.9706 0 0 0 0 0 0 0 283151.7892 517544.8215 2303049.462 2262019.276 3164799.698 1805451.512 2663994.607 2738734.552 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 68725.96712 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2332340.207 2620145.983 1913290.093 2114996.266 2387557.127 2567648.736 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 1908641.435 2124427.506 1996805.609 2078996.964 2319822.021 2503583.284 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 2249671.542 2265861.658 2371384.262 1176260.674 378.0998_42.6 C03451;C05193 (R)-S-Lactoylglutathione;S-D-Lactoylglutathione;12-Hydroxydihydrochelirubine;12-Hydroxychelirubine M-H;M-H Multiple InChIKey=VDYDCVUWILIYQF-CSMHCCOUSA-N;NA 378.0998 42.6 3;3 378.2175_279 0 0 907764.3142 729021.4888 0 1569526.891 2088278.275 3088338.934 1898689.724 0 0 2438485.867 1851666.462 1288690.603 1764496.566 0 2042866.647 1919987.28 0 2877551.079 1713321.738 2016317.246 0 2576351.446 1296544.287 1519927.793 2150342.563 2316829.705 1615175.211 0 2424085.476 2917995.278 0 2325670.64 0 1826167.697 2217332.172 1464684.285 2459068.915 0 0 1722471.17 1306491.559 1265499.954 1444369.104 1614506.8 921137.4145 919633.3415 0 1040831.347 0 1081744.587 0 1091451.916 1548973.259 1373314.442 1304598.393 2213284.053 1828258.974 2410142.476 0 2233993.627 1921573.629 0 0 2597088.603 0 0 0 0 2087192.424 2022464.413 0 0 1324730.169 0 2692045.853 0 0 2113990.196 2292706.937 0 0 1757696.611 1768120.88 2747212.635 1487104.626 1111570.313 2575992.105 1669305.459 0 0 1347244.493 1900678.353 0 0 0 1118637.873 0 755182.4135 0 1049052.585 0 0 2275159.966 1657580.127 2259887.5 0 0 2266456.873 1240101.144 0 1474261.332 0 0 0 0 2022684.48 1492899.795 0 0 1171938.868 0 2231252.644 0 0 2080566.815 1741818.069 0 0 0 0 0 1843832.647 0 0 2514458.847 0 1822595.765 0 0 0 1503303.379 0 0 1014849.996 937074.6896 810099.2167 1524439.577 0 2819029.782 1881519.896 2414550.143 0 2032371.119 0 0 1187583.088 2049136.064 0 0 1898481.506 0 2083752.151 2435517.066 0 1383020.412 944250.8486 0 0 0 1731859.555 2109596.57 0 2694443.538 0 0 2170234.78 0 2238688.361 0 0 0 0 2521157.766 0 0 1192361.748 0 0 1230697.932 378.2175_279 C10578 Celabenzine M-H Unique NA 378.2175 279 3 378.2374_259.3 85138962.34 33835578.8 29049563.48 18324167.67 0 211661.99 887756.4398 1314370.832 1027552.502 0 203227.2841 78737.8992 1090123.62 0 60562.28416 50638.3713 353170.5967 723846.4727 0 417827.4061 481332.0812 0 1497914.933 2116719.319 477070.8875 515416.3697 428699.2808 0 0 345727.5681 129722.6639 273389.9881 0 483616.8095 752512.9239 71017.54667 1405567.567 110688.3968 0 0 503420.0429 240323.8066 0 1695833.281 604183.0753 628744.1553 44734976.46 40432775.66 28122816.55 30127867.89 49561381.19 34071863.09 1228734.285 1069155.79 1203591.141 552543.2975 1325617.637 1453607.563 692659.5 0 727402.6836 2485601.675 4527763.875 2240435.765 1711631.655 662239.0074 3348978.168 3028864.398 0 950002.1782 967155.8958 964529.1015 2054932.58 2127007.131 949956.7789 557292.1903 1455084.949 1149760.315 0 669622.9681 531200.9653 772919.0756 1473242.542 365602.1852 333836.6857 823251.6108 0 3312449.137 948952.6909 738313.7871 927789.1979 865456.4006 1201443.798 1617534.631 65851044.75 68963798.1 38354147.9 32307596.31 45617393.77 43803045.82 1083254.892 932096.801 0 1303542.017 839450.6253 633384.6267 1464593.391 0 651259.9391 966434.7682 0 0 474987.8128 713025.3668 1546072.552 1551651.847 708413.307 623951.5575 878836.9004 1053304.682 718021.25 1441779.676 806358.4928 1003752.141 1626028.402 578413.9971 731785.907 2534140.402 1611516.131 1545622.823 1128499.249 1481307.123 832790.6336 0 1158762.135 2218488.134 905230.4716 1526263.893 1055521.122 1302506.068 1042238.21 984880.0115 71453775.81 53598785.51 39118370.79 32773049.76 32192245.55 16581565.17 152566.7083 233963.4913 0 0 6710700.78 200437.2403 166024.954 0 701482.2139 1023031.337 2969441.939 0 79870.41432 318169.6809 270989.1003 1471776.494 0 755993.3723 495412.4393 777588.8341 842567.5565 0 256613.2389 786583.003 593326.4846 720263.6302 519287.0424 0 0 6100791.927 0 0 0 0 0 0 957840.4729 577209.2407 538207.9834 58387442.74 59579816.9 45259214.01 24265804.88 378.2374_259.3 C09169;C10320;C13818;C13819 Pleuromutilin;Pleuromulin;Cornudentanone;F4-Neuroprostane (4-series);F4-Neuroprostane (7-series) M_[-0];M_[-0];M_[-0];M_[-0] Multiple NA;NA;NA;NA 378.2374 259.3 2;2;2;2 378.2392_179.2 4436160.83 9274626.028 7675218.474 7364868.562 334215.6614 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133797.4275 33791.69212 0 0 114049.6336 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 77201.14298 0 115738.2704 8007962.253 8374063.171 12702657.61 8405005.242 11421103.73 11903132.76 658954.0754 288932.4904 678576.5343 0 458755.7795 0 177257.747 0 0 338373.2032 330267.985 0 696359.588 493389.3627 482952.0944 483066.5025 0 0 248873.2372 250731.8748 333145.6103 475298.5908 736646.5066 0 0 420062.1901 0 170002.2059 181580.5957 371027.9875 611429.8617 463037.2046 0 0 0 500379.9243 681694.6466 0 0 0 382339.7541 184028.8621 10370234.95 10027623.29 7845326.681 11034347.33 9219748.096 6745843.919 253700.4912 711542.1783 0 0 0 0 302133.4713 0 0 41659.28036 0 0 382066.55 0 656698.5772 0 0 94669.21668 0 0 452025.9776 20843.87569 0 412775.9769 470249.7767 0 0 678344.9566 706210.4566 0 0 692273.6763 0 0 819339.5357 768274.8913 20835.81508 0 0 0 57140.76506 556369.2451 8258765.606 8582847.226 11916937.29 11914594.6 6839506.424 8025487.006 341602.2253 290207.5749 0 0 479598.9969 0 0 0 367329.6221 299225.4875 260298.9041 0 0 58292.69444 0 368187.0601 0 0 335549.0646 250739.1716 407112.9339 0 409503.3992 270188.6251 159054.6947 294375.0108 298103.8813 0 0 97377.53047 0 98560.34423 0 689634.218 0 595978.5031 234899.7217 256021.472 395576.641 7607200.631 6598911.425 11732583.22 11220339.17 378.2392_179.2 C06124 Sphingosine 1-phosphate;Sphing-4-enine 1-phosphate;S1P M-H Unique InChIKey=DUYSYHSSBDVJSM-CCEZHUSRSA-N 378.2392 179.2 2 378.256_205.3 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 316890.7604 0 292048.4779 0 0 0 0 0 403366.7815 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199486.1063 0 0 0 708542.5697 0 215097.2614 0 0 0 0 0 312587.868 301771.5348 0 0 0 0 0 0 0 269571.5817 291932.9798 0 479203.3614 222774.9319 362229.7387 421622.0506 0 0 0 0 0 0 347366.5352 275457.2002 0 0 0 0 0 0 0 0 0 244958.5546 274742.4623 0 323585.4683 0 0 379130.3364 0 0 396765.5939 0 0 0 0 429789.4467 223480.4691 0 376695.5908 494168.1255 389832.1014 0 0 0 524900.2437 0 0 0 0 0 0 0 0 440948.8808 497402.4789 0 0 383785.8194 329482.131 0 344325.9626 0 0 0 0 0 0 0 58971.92619 276154.1709 526237.9092 0 429593.7138 0 400900.8613 0 361633.2796 0 0 366099.3143 0 332430.1856 0 243114.0371 330998.8953 0 0 0 387376.0491 394749.552 357822.9452 402907.1678 267566.9976 0 571962.4907 405386.4042 0 419091.7139 513488.687 0 394295.5619 425616.8974 310722.7568 451286.9376 384196.9824 0 0 0 0 378.256_205.3 C11307 Cetylpyridinium chloride M+Na-2H Unique NA 378.256 205.3 4 378.2744_230.2 0 0 0 0 0 0 0 0 0 120471.1022 2579320.634 0 0 192168.7365 0 0 0 0 0 0 0 1375726.501 0 0 0 0 185204.3041 0 0 0 0 0 0 256578.1835 0 197423.7549 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249169.0643 0 0 0 0 0 0 0 313309.2723 0 0 0 0 0 0 0 0 875906.1669 0 0 0 0 0 0 338707.6597 0 0 0 453990.2279 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 436071.1178 0 318395.2261 0 526335.3766 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132915.9857 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.2744_230.2 - - - - - 378.2744 230.2 4 378.2808_247.2 6762392.445 5164686.651 3074524.768 3448359.256 3233266.898 3473701.923 9476000.602 8830953.564 9038777.82 8540021.881 8816894.458 8594562.381 9503242.199 8050053.188 10105988.39 9187853.655 8888394.494 8915790.708 9344686.313 10355516.92 8478661.993 7893918.741 9650828.896 9556075.69 3533157.204 3617478.326 9573297.427 9072348.461 8168488.545 7855600.64 9951760.166 9807576.676 9708793.416 9518425.526 9219962.729 6267653.587 9345559.145 9655951.275 10040984.18 9745352.878 7539979.629 8292596.903 7386446.107 6929265.507 3408594.455 2939857.821 3276282.18 3112572.288 4443498.62 4750761.38 3763885.799 3788815.375 2822407.886 3098132.538 9305700.598 9262428.714 8330224.727 8531100.516 8529414.248 8197739.544 8190373.83 7224179.174 7317864.161 9627456.316 8792801.484 9061463.272 9391244.706 11249472.13 8244638.708 9092526.388 9256702.254 8069199.433 3337874.122 3351059.592 8937461.178 10014743.6 8729276.528 10151423.86 8595671.418 7556690.27 9498662.554 9769156.022 7577560.704 9285297.377 8195894.744 9694349.799 8087410.907 8645478.82 8564688.479 8207520.043 9251536.305 9528201.214 2926893.078 3012207.224 3457345.851 3138851.15 4366036.842 5544624.304 3163007.105 3242600.079 2968381.007 2733460.43 8470540.354 8601317.186 9908245.239 9396360.017 8933742.334 9988927.114 7953264.612 9233969.43 7700280.764 7233815.018 7070933.049 7495060.559 7836289.463 9101861.678 8990874.566 7395175.464 7945377.516 8728464.103 3231665.529 3459827.575 9299958.303 9518758.003 9358151.158 8213536.569 8580148.435 8911887.924 10426955.47 9764253.224 8991817.669 9301299.139 8921357.875 9345336.28 9419985.313 8282422.322 9080875.084 8940019.398 9479719.156 9238543.917 2862506.038 2901450.869 3027184.602 3068242.966 5580713.019 5085415.034 3499871.839 3235826.569 3366998.874 3442680.503 8167879.614 8666256.397 7448269.838 9331599.271 9173165.985 8623598.725 8120591.245 9379749.92 8466434.398 8999668.746 7714439.626 7385710.256 8669658.465 9950393.942 7731776.728 9269957.986 9045911.473 3861272.637 3809151.54 8413781.518 8171342.179 7574309.165 8443655.109 8165725.967 9478679.884 9590980.609 7899208.502 10745586.01 14122241.69 8331674.051 8540915.782 8636783.511 8970971.128 10372037.48 9399182.038 3287226.547 3331935.916 3683882.252 3622150.594 5371985.279 6285566.692 378.2808_247.2 C20692;C20695 9-cis-10-Apo-beta-carotenal;all-trans-10-Apo-beta-carotenal M_[+2];M_[+2] Multiple NA;NA 378.2808 247.2 2;2 378.2839_194.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182640.4772 0 0 0 0 0 0 234339.8671 0 0 346917.2669 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172665.5898 154805.3856 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0 0 0 0 0 0 0 334596.1906 640310.1939 842944.7471 0 296541.4717 157828.8136 415500.398 262846.9296 97949.40851 862670.7906 240239.6849 300028.9007 618878.649 599983.0923 244336.5801 436099.8369 308174.4389 0 446517.434 373286.6067 191988.8752 227160.7737 240881.535 211698.7267 393758.7767 265179.8703 389143.0904 193845.4478 637455.0618 228225.2346 286483.6604 315506.8158 203893.5439 381389.0743 200138.9472 204396.7907 244545.7805 0 582682.6076 0 0 0 0 0 0 0 0 509352.8113 446121.2673 0 276512.2551 277668.1945 300407.2041 641885.4835 210154.7652 331819.0081 266444.5359 222254.945 344718.8149 244248.4784 167421.1092 271256.7382 393697.8647 285020.792 402985.6318 1120859.177 366045.9323 233534.5595 242188.5815 329068.8688 345542.6293 240127.9625 355953.6647 359061.5604 294088.5262 357483.2446 324689.512 337746.3561 361892.2039 289647.7985 223634.7077 180696.0006 0 269632.7553 0 0 0 0 378.5444_262 - - - - - 378.5444 262 4 378.7632_27.6 0 4430887.403 2721586.988 3165679.695 0 0 0 0 0 0 0 0 0 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962098.0597 726358.5357 868490.2677 1104512.213 1515980.427 1159082.566 1917589.369 2603711.157 1738577.609 1886941.785 2942973.165 0 0 0 0 0 0 1442843.857 1505854.874 2346145.377 1462408.096 1710120.483 1480037.204 1266233.182 1301976.52 1929180.934 1520283.103 1374707.152 1752708.265 2385403.45 1055546.701 1213667.742 1743870.582 1036502.753 1530283.317 1542083.714 2018606.369 1093619.306 1745293.832 2103580.85 2118424.624 1585746.292 1595941.28 1662890.605 1428001.229 1747795.893 1914095.938 2018684.355 995777.6585 2041838.64 1254831.509 785152.1518 1194167.727 1636559.908 803438.4094 1555540.938 2065107.992 2434528.701 2165815.827 0 0 0 0 0 0 1271964.22 1335751.928 1603023.407 1894835.056 1080505.261 1448418.964 999682.9431 1839632.671 1679545.348 1073610.039 1680333.954 1414837.446 1524622.133 0 1148127.573 973963.7239 1594956.647 1597791.485 947874.5667 1974953.232 1639229.821 1322932.012 899375.9376 1293310.171 869037.5694 1269856.467 1400113.832 1695632.982 2755821.302 2278049.411 881319.0239 0 3597473.313 1232759.319 2130008.829 604228.147 1644601.841 1250643.446 2258125.549 1242238.828 1796224.445 1911641.855 0 0 0 0 0 0 1205055.323 1465536.159 1634417.112 1593406.094 948090.5598 1712666.681 1870030.919 2531605.071 1781432.915 1344245.701 1294646.624 1059469.11 3049999.05 3347841.956 1687769.24 2065833.803 1812494.595 1890933.653 977865.3525 1188926.775 1274607.585 1182729.785 0 1074933.511 567873.3088 3109775.789 1640453.153 2081590.392 1291279.803 606449.5113 957871.4635 974214.5325 1433198.587 859152.4116 1506936.916 1566878.112 1439677.705 1442023.157 1820223.871 0 0 0 1565477.298 378.7746_45 - - - - - 378.7746 45 4 378.7859_35.5 1712275.971 0 0 0 1172728.68 0 0 0 2885290.248 0 0 0 1952237.314 0 1966983.535 923236.5055 273115.6988 427279.3537 0 0 0 0 0 370090.4544 1839593.905 1829927.666 1529829.744 1456343.385 0 0 938556.1304 0 1213951.225 915747.7041 1878275.807 3371377.479 0 0 0 288738.8907 0 0 1715518.582 0 1180145.297 0 0 0 0 0 0 0 0 0 0 165021.3887 0 0 0 0 0 0 1295876.65 2070669.461 0 0 0 0 1881064.802 0 0 0 0 0 0 3258833.651 0 0 0 840710.2671 0 0 0 0 0 0 0 0 0 0 0 0 1144733.946 1871188.641 0 0 0 0 0 0 0 0 0 1517020.914 1244694.497 0 0 0 0 1467281.98 2105700.34 0 579670.3403 0 0 0 0 0 823082.7374 0 0 0 0 0 1240874.123 4219688.817 0 2325248.127 1877435.643 0 0 0 0 0 1374268.978 0 0 0 0 0 833502.2987 0 0 0 0 0 0 0 0 0 0 0 613872.6003 1116336.922 2048073.367 0 0 0 0 1627682.203 0 0 0 0 801192.9941 1668550.704 0 282125.9988 0 0 2118981.677 0 455853.727 0 1474078.427 0 1088493.157 792646.6698 0 0 512929.8034 528726.5001 746392.8194 3020446.159 0 1017218.459 1037554.22 0 0 0 3747462.305 378.7859_35.5 - - - - - 378.7859 35.5 4 378.7873_88.8 260329.6823 0 0 0 184607.8442 0 0 211778.7864 210239.8328 158375.4966 0 0 187537.1865 0 197842.2114 0 186199.6129 198547.1027 0 0 0 0 0 146845.6027 202622.6403 237956.6114 211357.8521 173839.6817 0 0 165075.1961 0 139306.474 213451.1803 217537.8177 242803.8824 0 0 0 204563.8663 0 0 0 0 234378.3642 0 0 0 0 0 0 0 0 0 0 247533.1643 260967.1219 251419.0637 0 0 209035.3325 0 214008.8582 153393.2007 0 96214.20576 147632.9193 0 219698.9957 0 185964.0605 196478.1751 0 215741.967 0 219095.2843 0 168216.2462 0 220486.7366 0 0 0 0 0 0 0 0 0 0 0 0 0 178174.5285 0 0 0 0 0 0 226483.2753 223019.3074 0 191460.1811 200525.8787 141306.2435 0 0 0 199827.7097 273893.6714 0 209265.4841 181850.4367 0 231507.572 0 0 118880.4269 177379.2157 0 0 0 0 213652.0848 189889.5634 261196.0255 197989.1631 0 0 0 0 0 110745.5512 220589.2595 0 0 155198.2307 0 0 184918.1805 0 0 0 0 0 0 0 0 207507.8081 0 182980.5983 262655.0387 202721.2122 155300.3412 0 0 0 0 224451.1722 0 0 0 0 167502.5345 154241.5272 0 191315.0302 157295.731 0 0 0 147438.6811 0 204114.3783 0 222338.2231 141953.5526 0 0 175180.7397 208140.0552 218970.1378 171482.0065 0 147488.2003 151906.3266 0 0 0 271637.1194 378.7873_88.8 - - - - - 378.7873 88.8 4 378.7996_30.6 0 0 0 0 0 0 729760.2581 1012366.288 0 0 0 0 0 0 0 0 1422319.146 1373433.036 0 992102.1305 0 0 1265101.69 0 0 0 0 2451791.087 0 0 3636916.477 0 0 5155002.448 1682171.661 0 1854911.308 0 1299169.64 2857937.985 0 0 369573.9088 0 0 0 0 0 0 0 0 0 1663269.802 1499039.805 2106287.42 1688013.901 1012231.586 982184.8232 1152125.863 1674144.986 1618316.918 2131995.554 0 2618824.411 948041.7692 706347.4704 1049378.691 0 1733669.722 4522989.946 1414157.777 1796250.416 1593915.532 1478844.778 1022774.376 0 2433417.527 1149653.079 0 2751008.28 1081310.061 1314215.783 0 0 1295246.516 4145458.887 1524410.543 772481.6186 1371637.965 0 1154415.408 0 0 0 0 0 2026545.769 4838225.787 1996409.309 0 658567.9363 1019889.13 0 0 0 356393.8023 3013842.921 0 0 0 0 0 0 1648794.988 1002762.33 1311201.726 1055420.828 1451226.517 2707235.958 2145992.676 1029583.067 1128826.332 1890224.439 0 0 0 1890126.602 0 0 0 0 1302949.333 0 2239836.25 4649946.783 0 0 1687047.481 0 0 0 0 0 0 0 0 0 0 740079.9495 1041646.178 0 992118.9417 753921.1078 1301261.255 0 0 0 0 0 1101438.015 0 0 0 0 959346.4856 0 1938441.52 1145858.272 1530239.162 0 0 0 1123937.574 0 0 4641110.669 1804399.565 1639690.476 0 0 0 1600198.154 2761651.908 0 0 1628526.566 3368407.85 0 1829916.384 0 0 378.7996_30.6 - - - - - 378.7996 30.6 4 378.8154_27 5140538.071 4652438.428 418756.2716 746868.11 4779343.655 5228624.545 1170587.262 7227812.891 3898928.945 6548766.908 9416217.623 7240276.792 4643184.697 5385406.043 7678224.109 11165002.88 13821139.4 6901110.331 9221617.265 7420009.794 10526457.39 7715087.273 3579252.842 6015883.149 4970743.734 5325518.739 2820204.225 8629294.995 8425332.108 3761046.522 3837539.173 4761079.443 8023931.76 8441666.076 5715331.136 2066489.509 8057551.065 6284186.036 3346458.703 3549023.285 5027176.073 6177322.267 11738214.04 9520736.973 4272658.66 4770482.463 744610.3899 861991.7441 5162778.059 4680444.996 0 3671499.698 1891265.547 1532559.55 6754313.473 11996947.47 8445226.697 5781536.398 4763008.416 9322546.404 7213499.996 2593366.168 9055348.347 7426551.74 4246274.243 3865749.172 6429948.98 7908410.096 2701541.931 5800523.152 472702.1422 5935769.775 1377526.744 4028291.199 5462396.133 10844328.24 6746709.586 3135514.166 4755432.086 4908413.118 2607473.676 5576305.942 7900018.262 7010434.861 8238446.374 5514449.592 4900702.062 3122326.269 2338294.525 9103947.905 7029456.828 12321257.87 5312295.903 7382638.013 5275262.419 2936663.32 4879565.295 4481675.878 2490505.128 1777659.11 2896230.646 2048506.334 7476157.053 4933491.857 6617358.294 2428023.95 3810794.313 2941358.936 5506818.259 5340324.615 10443633.03 8773352.359 5316812.135 9322777.101 3150614.036 6988022.645 7244238.327 6571419.892 5179665.761 6168088.59 2050264.345 1916315.306 6142782.269 7219073.871 17827534.9 10680791.12 3332138.597 6704188.865 8365548.107 13376873.39 6150280.395 7378655.198 6943545.999 2249004.882 6513586.445 5529941.559 6213792.784 5484139.195 6949716.951 4067079.617 5060086.673 4992646.361 2620251.837 2341179.105 4758170.292 4413433.577 2421129.602 2703819.674 1900137.163 2027131.541 7483247.593 1931173.618 1625158.659 2013658.075 5661047.089 4060967.962 2355297.435 7549375.241 12348078.73 5769275.491 5879399.955 8795438.908 6438253.651 7595181.007 5941229.394 7173823.424 10122180.64 2036172.459 1475223.586 7232682.088 14417673.89 5314975.818 4411660.048 11208868.49 9976245.099 5529784.496 10503511.58 6499957.686 7005780.987 9048426.344 5591329.941 6424151.567 6492397.049 6125912.315 5637924.19 4286807.116 5132912.348 1794951.013 2496070.015 4582064.745 7688359.294 378.8154_27 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+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;NA;NA;NA;NA;NA;NA 378.8154 27 4;4;4;4;4;4;4;4 378.8582_53.7 0 1253219.968 0 337229.9711 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 483037.7112 262796.1505 595115.2403 522033.8247 269707.8201 312614.4743 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1969070.632 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 255655.3495 305090.614 675684.7039 681271.7546 364080.5514 368650.3593 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339207.4681 293709.5553 601156.3512 1020008.59 540206.2646 540659.7244 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 409015.0243 447623.6282 849068.3834 0 378.8582_53.7 - - - - - 378.8582 53.7 4 378.8689_154 0 174442.6745 0 156854.0951 348682.7038 0 236106.6997 108848.5827 332149.8637 247666.2662 0 298452.9228 214191.4692 250831.2605 205122.9865 217577.1924 285447.5009 329395.401 215214.2608 394160.7486 198380.6472 186638.5548 495826.4366 409034.4833 275742.7044 278207.713 323641.0864 227325.6497 417142.6335 0 188474.1221 330431.9376 216568.5501 304241.5999 368157.788 170783.6678 255291.9255 0 363071.1179 292885.7832 0 0 323289.1734 219068.7298 0 0 101083.0475 0 162032.3313 147730.8969 0 0 280770.7797 316466.5977 162444.7859 273810.6914 322675.4358 431293.1536 287729.235 335788.0186 385301.3288 351347.4724 195060.0696 283910.1075 280870.8103 529682.4362 0 0 284025.8572 253698.8245 275044.9465 260562.9652 475156.368 425110.8542 264531.9345 216066.0875 216617.6848 277548.1612 238420.4771 121035.3834 187986.0688 358327.9752 0 0 288046.0666 155858.2812 313475.2744 302278.5838 0 191631.2656 319446.693 348908.1547 0 220887.7666 31563.52262 0 55174.82735 126515.5321 0 71846.56023 311211.5415 386850.279 0 353781.6051 0 330824.9449 311831.6302 268399.9698 0 210958.2227 264618.7346 0 198511.7384 0 0 0 407580.6579 231773.2925 167893.2305 0 537470.7864 211855.2298 381049.8394 298586.2107 0 0 392945.0975 0 0 0 0 0 0 394904.904 195746.3063 0 310949.7989 0 232817.9787 327536.3538 238917.0399 0 0 0 0 309973.504 599071.206 0 388357.7597 317951.4891 295646.9836 284708.6719 312932.0435 334363.935 258153.5555 294706.4598 0 0 341015.7663 343427.9647 0 0 152487.4731 228126.1091 251698.4326 0 333112.4564 484905.1784 510327.1475 0 0 155099.571 286946.3729 130613.9132 218472.3374 141858.3292 192513.6009 198420.2126 301967.1807 269737.3923 254317.1683 244079.271 88463.43736 204420.0087 0 232946.421 315821.5245 0 0 142121.4154 0 378.8689_154 - - - - - 378.8689 154 4 378.869_57.6 0 371496.563 0 68959.2911 211080.7077 0 355101.5658 323211.6033 176332.6273 322157.016 0 392826.4971 221685.6582 246562.4202 130148.4644 249107.5274 208816.9778 303277.0004 299755.7391 402368.3381 81698.11612 229815.8458 239491.2977 346484.6011 230822.0442 444621.4515 247174.5748 291825.7512 284002.3631 0 249080.5164 300473.7713 223442.6777 303409.6002 152319.4973 226646.8839 263672.7052 0 201264.4226 205671.4159 0 0 209223.8772 322279.0714 0 0 143848.7102 0 305177.0197 268405.7463 0 0 338445.8257 311804.7885 285378.8102 325318.5836 320686.1715 285019.226 341566.9471 207791.6125 351026.9494 229829.9725 283546.314 403661.9453 383044.2885 257530.4 222569.83 0 181284.2092 228446.9565 225761.8309 253671.0938 237722.8448 257689.4468 268297.1796 269578.0253 281246.0126 242112.8833 204793.2338 187610.9887 292691.3344 162285.7183 0 0 324288.5824 239901.7865 207456.9226 237882.9289 0 180980.81 222816.3526 287238.4481 0 478009.0823 0 0 239249.003 167832.7828 0 19813.00782 298934.6727 334168.9408 0 325293.0095 0 276295.9463 262295.2096 364534.6636 0 253965.2834 312117.5836 0 302535.9033 0 0 0 326224.4879 183607.0512 248127.4411 321562.7626 293635.5475 384419.5309 245155.7315 208614.1633 285297.7424 0 287815.6296 0 0 0 0 0 0 208785.1346 429689.4987 0 234221.6447 0 234513.3595 339498.7936 175603.3099 0 0 0 0 480806.0676 712347.5899 0 265065.3897 212827.9833 238641.4935 290288.4765 199502.0107 266181.9495 258671.0545 0 0 0 299755.889 233182.5309 285102.0561 0 217786.6932 208945.5694 217763.1778 0 223197.1024 243870.0387 301142.7916 0 0 0 194171.2833 234955.4926 350204.6003 199998.8799 267147.943 286863.3446 0 300795.3047 325756.5075 278220.8331 260666.1439 197114.9411 0 213471.5278 298535.7936 0 0 236285.0447 0 378.869_57.6 - - - - - 378.869 57.6 4 378.8911_29.6 9030923.559 661702.6105 2057027.351 1876209.785 15374766.58 13386183.86 10765529.3 9731663.178 11161954.34 11372315.66 11924840.54 16833402.92 22469402.47 13034794.93 9023622.69 14938051.88 10256067.87 8123869.578 10418842.4 14055099.1 11375888.41 12221890.29 15666829.65 13652947.46 13307241.93 11324000.46 15649753.68 11114963.27 16442758.53 15076875.31 12805512.69 11811831.81 13825555.51 16120783.46 11852994.69 12579674.55 14022720.02 20904675.11 13203099.65 15616138.11 18454714.97 16918704.76 13542215.02 16301496.3 15351549.17 15946085.59 2702680.424 2619474.313 675663.8847 2870339.635 4121662.976 4277649.614 9455061.1 9738889.393 15130965.5 9141961.6 13572605.41 12045036.49 12487595.95 19694812.31 13421563.16 14972896.48 17770729.29 13081278.25 11562890.2 11145172.18 10770611.58 12165943.58 9905294.787 16568618.27 11941917.78 12120273.16 7583155.873 9364680.866 13577645.07 13052210.23 11554527.19 11759722.73 12933231.86 11278987.12 12770178.5 12083668.19 15173827.53 20286995.83 12587501.61 35190782.25 12988096.46 11469272.33 12414393.17 13736287.79 12059777.1 13192576.25 13247972.2 12681229.09 3975411.779 3855282.94 2787793.446 1362322.096 2982311.966 3341202.86 8831390.355 8939179.614 12006250.67 8856233.66 22904440.64 11768285.87 15117815.74 12975863.55 14122161.97 14102959.25 16964624.3 10365606.11 15780311.7 11719917.63 11751271.89 10816073.84 11386604.99 13641603.08 12231028.85 15071796.92 7517886.775 7363591.168 15997473.94 15973763.07 16775907.27 11474369.1 14485059.95 12225168.66 18332332.89 20187413.65 14213178.09 13230260.74 14783272.21 10093134.61 25675289.79 13139206.56 13133545.11 13693824.31 14991265.17 13283200.45 11467412.34 10542905.46 3650450.698 3370001.637 1576071.661 3332785.677 4901122.142 4848327.313 8401234.087 7375704.357 13825491.01 10443578.92 8029717.178 9411082.843 14651400.07 12894123.58 13693028.16 17075437 13218117.27 18047373.89 17122687.98 15509111.38 14850855.59 10868559.65 15800304.5 14744940.15 12060311.13 8078664.501 8444257.579 10998210.74 12583445.84 20442112.61 8291975.622 9830648.743 22327311.59 19654879.89 8994347.738 10628139.55 20475661.03 10463505.76 23987320.82 12080842.45 13004118.45 10655465.94 21326299.06 12655771.09 9075848.872 5264204.084 5291776.91 3435406.808 12365910.14 378.8911_29.6 - - - - - 378.8911 29.6 4 378.9204_29.6 0 774132.9198 0 0 2233133.921 2768306.847 720627.8297 757931.6612 96865.44035 1689648.106 872198.9791 1535750.895 1497865.075 1896176.477 1066670.089 1335402.267 376356.1581 1732951.752 2099467.788 1896183.241 1381964.617 2409870.471 1907694.497 922678.3226 2413998.777 2792316.928 1821437.589 1701838.756 1278942.589 1168524.622 1643574.399 1403591.278 1660622.801 2434051.01 2884970.032 2481992.709 2105386.433 2631345.212 2135305.96 1976447.91 2367703.475 1544765.364 2233255.405 1381462.716 2751729.5 2930897.904 0 0 0 0 0 0 2724369.964 1424211.864 2709030.523 1010397.548 1157125.292 684337.9114 1594545.239 1882550.27 848213.2389 1610872.947 3342957.158 1333101.966 1726436.746 1466286.581 1814262.409 2244085.396 538422.5504 1166919.63 2273529.534 2005604.947 465318.7593 2093946.039 1358238.9 2342991.012 1255467.762 588617.9394 2446336.733 1019056.522 2386378.161 946139.658 2279670.122 2355114.64 2093923.561 2088305.106 1318493.276 799429.2662 968501.0821 2772789.153 1457908.392 2522485.382 3288479.803 2506091.815 0 0 0 0 0 0 956965.7546 1264977.298 2010621.171 1099977.56 1175336.466 2050763.325 1232510.248 2113428.65 1778920.882 1864256.034 2356125.009 1817652.8 2656819.31 3017532.734 635446.5256 1002379.468 1172230.364 2660152.527 2609026.373 2201816.142 0 1306845.491 2910802.672 2382559.608 1227156.584 2947630.261 3204031.43 2955375.584 2409812.7 1390318.554 1909143.652 733059.2469 0 1262118.06 2078762.862 1931785.866 2606072.779 1654886.179 2110332.24 2624426.685 1701789.673 2004210.927 0 0 0 0 0 0 1665361.056 2085679.048 1626975.424 791007.8287 1268704.663 1341294.837 1218390.558 2589734.661 1589522.119 0 636328.2121 2743255.349 2716314.62 3286250.131 1684940.301 1588984.032 2181869.02 491784.1558 2028544.565 844846.6658 879008.5862 3016573.621 3074874.847 1659190.643 1200788.205 1875498.92 1189583.575 937975.7604 557042.502 2075781.809 3124212.049 1258627.706 2208714.74 2608115.908 1967930.1 3441902.388 2258290.086 1164859.656 2234690.643 0 0 0 0 378.9204_29.6 C14842;C14844 Bromobenzene-23-dihydrodiol;3-Bromo-35-cyclohexadiene-12-diol;Bromobenzene-34-dihydrodiol;4-Bromo-35-cyclohexadiene-12-diol 2M-H;2M-H Multiple NA;NA 378.9204 29.6 4;4 378.9206_144.7 0 72792.69937 0 0 684624.194 552927.8591 848560.1935 916431.6299 595481.5591 699510.9418 766279.9723 837604.8758 519263.3019 682350.1789 1091160.089 577605.9279 518196.4202 863171.5128 872810.8176 1013733.314 738861.69 767410.2901 1104904.293 981472.1968 751846.7357 719828.0596 802690.9713 930175.3726 918725.4832 735046.7518 890772.2607 860211.9254 828089.6754 839758.2467 815603.815 670541.3559 843137.8972 708184.6321 658853.6384 453341.7791 534741.5058 390371.5394 240482.8537 567335.0292 427548.8478 547946.6174 0 158122.2414 85183.40543 0 0 0 1016782.624 1128797.678 1048062.124 1141672.242 1040383.899 858377.437 996188.6907 1033104.213 1045507.714 1082827.004 835974.9143 635726.3481 548374.6411 618851.7569 387466.648 566992.6193 650181.8156 726015.6623 736120.6819 583582.341 853520.7095 722597.2291 565048.7428 446445.4294 672998.2183 615606.6164 703777.1924 656073.0689 622214.053 651507.1384 446232.7362 548414.739 664337.4205 556995.6897 473309.9767 596311.5067 531476.3398 571268.1015 700455.8658 618000.6354 562417.6231 613022.9169 0 0 120627.3242 0 161777.9733 267494.7368 907392.0196 895133.1663 691403.0268 897751.6866 747561.6226 881111.3817 865422.5753 874724.6136 741231.1182 667994.6896 610645.0588 834932.3633 387298.3325 776204.8638 746443.4693 563641.7882 666329.3297 399761.8245 821004.8264 820848.8547 1044646.878 1030809.553 873916.9793 758747.9034 513817.7326 689218.236 815598.9945 706710.3316 481711.3024 539174.6477 626137.7729 424756.2301 0 423121.4948 740930.0952 571551.9511 744759.8296 525701.9689 528114.4262 871189.9672 710935.0993 812480.0353 0 53674.62904 0 0 0 0 826264.7187 1020919.046 759958.6952 1009102.169 909311.6359 967887.0733 645835.3883 842362.7578 967067.3111 0 479600.0278 455356.6226 874865.2942 476931.7182 699282.6852 558228.6119 608341.3384 836943.4003 831399.3911 866314.4016 1100537.223 632261.4111 489464.9349 663586.0157 745473.5083 567306.961 396626.0509 637062.4088 657224.9659 499156.7448 528357.3706 455291.8473 554768.301 694902.4553 415343.9542 684358.7677 570711.2059 587009.0143 701644.5366 0 0 0 201156.044 378.9206_144.7 C14842;C14844 Bromobenzene-23-dihydrodiol;3-Bromo-35-cyclohexadiene-12-diol;Bromobenzene-34-dihydrodiol;4-Bromo-35-cyclohexadiene-12-diol 2M-H;2M-H Multiple NA;NA 378.9206 144.7 4;4 378.974_26.2 0 834864.2762 0 0 0 0 0 4374474.259 1155446.474 0 0 1383624.181 2377331.904 0 1476968.304 3098323.427 1480671.547 2654932.98 4196178.448 1771454.697 3383765.778 0 2803820.245 1633013.686 0 0 1593047.438 4520801.415 1854782.146 1826034.468 755154.3854 1225102.927 918926.7003 1719709.456 1362942.411 1659971.834 0 0 0 1848234.82 0 1603962.35 0 0 0 0 1929464.16 0 900402.9601 1204479.795 0 2216514.433 0 0 0 0 0 1256584.254 0 1807335.829 2986464.178 0 0 0 0 0 4702581.286 1828998.209 440423.3022 1509346.519 1993032.037 0 0 0 0 0 2297452.835 1585348.491 0 1720124.819 0 0 1252968.207 1702936.965 1725472.202 3432448.36 2748391.908 0 0 0 1837212.868 0 0 0 0 1973297.683 1456410.031 1896172.813 0 0 0 0 0 1972926.753 3378640.911 0 1427929.627 0 0 1390724.507 2392323.908 0 0 1098919.989 1072683.043 0 0 851360.0181 1214403.732 0 0 0 1241614.492 2717184.336 1990559.096 3701548.981 0 0 1152434.307 1624166.833 0 4630197.916 739464.3969 539837.7673 2964363.373 3258217.327 0 1706360.39 0 0 0 0 0 0 0 1870299.081 2489468.426 0 0 0 1827967.776 0 3248133.704 0 2189409.584 0 0 3293443.884 1986461.483 755363.9592 0 0 1761817.78 1323883.261 0 1026575.788 0 0 0 1398659.897 3357369.773 2012351.974 0 1147541.087 2821510.312 2109597.52 0 0 1678608.22 0 198139.6707 3095186.054 0 1149458.85 1526906.561 0 0 1100104.354 1129186.322 2170688.351 0 378.974_26.2 - - - - - 378.974 26.2 4 379.0035_43 0 0 0 0 0 0 909820.0967 0 4250526.214 2135604.245 0 0 0 0 0 1633480.265 0 626124.4277 0 0 849058.6566 3039897.284 1492045.538 0 0 0 2188932.443 1901992.136 0 0 3421556.912 0 1581668.35 0 1940086.982 2147772.283 2821140.252 2536631.124 2516535.292 0 4680063.175 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2362246.781 0 0 1095782.735 2387197.734 5104620.915 2071293.695 0 2986260.622 0 2640975.627 1199586.733 0 1172535.682 0 0 0 587564.061 2244027.829 1627294.326 0 0 2880861.447 0 0 0 3055536.08 0 0 3567976.582 2375692.303 2275103.964 2612359.198 0 0 0 0 0 0 0 0 0 0 0 0 2582368.461 0 3006486.984 4249997.919 4537204.572 2132800.215 0 1851473.943 0 0 2746816.277 0 1754533.12 1965672.463 0 0 3854754.021 0 0 0 4053504.704 588250.1549 0 767488.2543 1884402.657 1663779.37 3085538.666 0 2346383.429 1314256.933 1694101.354 2126279.036 0 3161970.718 0 2065671.188 1284723.45 2915696.47 0 0 0 0 0 0 0 0 0 0 0 0 1563298.532 0 0 4134969.207 0 2096369.952 0 2607082.597 0 1652535.375 0 1685078.75 2203427.097 0 1018437.966 0 0 1787682.816 0 3766894.883 1985936.418 0 0 0 0 3922583.813 3992433.512 625502.9131 2629404.417 1364420.69 1661079.472 2640434.487 2483665.872 0 0 0 0 0 0 379.0035_43 - - - - - 379.0035 43 4 379.0803_20.8 0 0 0 0 277775.6758 0 0 0 5100231.016 0 38583.3506 1892465.155 177796.4273 0 0 0 0 0 0 0 0 0 0 496959.7811 44925.04799 127318.9801 715322.6181 0 0 1218028.331 0 0 171369.1863 479960.7999 0 17256872.1 87563.90974 0 0 329558.7225 0 0 0 0 54100.4077 753083.3758 0 0 1455620.518 2349440.877 0 3347446.82 157844.744 204994.2592 1143951.316 135208.5885 416076.1049 248757.3408 172860.8528 1255148.23 242901.7441 244653.2425 704892.7881 745819.4937 406922.4495 267197.9758 150332.8803 520838.4146 2132383.062 697353.4978 5060876.26 985100.5404 182752.7431 0 658537.1231 728741.8125 181024.8621 157543.0505 117717.2215 0 297426.7513 269302.2118 148164.6487 0 270693.3541 846958.434 430546.7274 554580.853 307434.4431 408064.4661 167857.0069 796913.8801 638506.5024 509508.1472 666500.0033 1847579.816 445448.5584 398294.0994 2298478.536 0 215788.0346 221153.523 277913.6827 1283433.375 451959.1769 233161.5891 309410.7356 219179.3976 237659.0833 18287648.6 233572.0738 217989.1774 271794.4035 227055.7457 264151.5591 0 249982.194 253589.9186 285834.276 230983.6113 224838.8506 217671.1213 394319.672 226134.7034 360533.2174 859535.6929 0 498187.579 917545.3752 482755.9504 286596.8694 0 1048671.131 214096.7544 621099.2405 210775.2339 265444.8638 231314.4082 212862.9839 248892.0468 296261.7908 242571.6951 0 304172.539 370555.3439 0 4110000.688 4576543.065 0 0 0 0 413256.4992 0 206776.5733 0 794760.8682 4200552.602 751494.9041 766808.32 0 0 0 0 0 230624.5097 0 0 0 0 0 0 10750614.92 0 152430.9456 0 0 0 0 0 1082488.725 0 0 5842285.791 1208321.419 0 0 0 3349563.019 0 0 379.0803_20.8 C10559;C12373 Diphyllin;Tetracenomycin F1 methylester M-H;M-H Multiple NA;NA 379.0803 20.8 3;3 379.1346_184.8 0 0 0 0 0 639071.2563 0 0 0 0 0 0 0 0 60602.20466 53992.70035 0 128965.8923 0 0 0 102662.0218 62008.3087 0 0 59958.11504 0 0 65814.76658 0 0 59245.60718 216483.072 0 0 0 70854.09756 0 0 94387.53367 0 0 0 0 0 0 0 0 0 0 521943.0822 413315.6091 59619.79618 53584.18335 0 0 0 0 0 0 0 0 0 0 0 0 0 55118.28652 0 0 0 0 28775.9224 0 0 0 0 0 12779.69156 0 0 0 0 0 0 0 0 0 0 39201.63452 0 0 0 16214.84478 420335.6417 490712.2195 0 0 0 0 0 34370.99191 0 0 0 0 227906.1246 118678.3494 0 0 0 449066.7943 0 0 0 261278.0305 0 68822.89951 0 0 161060.0122 86455.13269 0 0 48643.38224 0 0 40912.38236 116428.7112 0 0 0 92704.23581 128189.3791 0 74713.95064 125458.4412 144001.1494 193135.6238 359733.5562 54739.03451 0 83092.36696 0 0 0 0 0 161649.7978 0 0 0 0 0 70507.60275 0 0 0 0 0 0 0 0 0 0 0 57878.76347 0 0 0 0 0 0 0 0 0 0 0 0 240105.3259 0 0 0 0 0 419374.4198 0 0 0 0 0 379.1346_184.8 C01675;C10100 Cilastatin;Kuwanone H M+Na-2H;M-2H Multiple InChIKey=DHSUYTOATWAVLW-WFVMDLQDSA-N;InChIKey=DKBPTKFKCCNXNH-UHFFFAOYNA-N 379.1346 184.8 4;4 379.1536_165.1 171819.7854 603093.3337 0 233074.1746 0 130863.3421 261193.5287 310458.436 0 0 0 0 181892.5877 119832.8711 78814.01479 167529.4028 0 50789.11882 161538.2691 0 0 0 402943.2603 496798.4838 0 129314.5965 424304.2385 112260.7786 0 91692.20924 106522.3164 0 230860.5304 0 0 0 157817.6557 0 0 0 0 0 0 75208.49617 174603.0311 0 151836.5885 178828.9875 131269.0258 162058.123 115536.2227 184661.0774 183428.468 0 115184.2071 202084.5579 0 0 0 181889.3239 0 108216.183 127871.9308 0 0 0 208818.1514 688169.5466 104297.2357 0 0 0 0 0 256139.2972 0 0 0 0 190285.5628 0 0 0 0 0 77332.91085 0 0 0 0 0 332167.4672 0 0 0 154477.5843 564774.0102 35094.59958 156326.8789 0 0 0 129709.4196 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114874.9748 272263.8468 239048.8179 136339.8869 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328980.9712 242689.5127 0 76038.13662 0 0 0 613305.7544 0 0 0 0 0 0 212572.0006 0 325140.2073 0 0 236985.5325 569191.2395 0 0 0 0 0 0 327129.9412 0 0 0 117188.3842 0 0 0 0 0 0 64969.44478 0 70083.43005 96594.47033 0 0 290959.1957 0 0 387812.0612 379.1536_165.1 C15050;C19520 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;M-H Multiple NA;NA 379.1536 165.1 3;3 379.1557_236.9 16292932.41 0 4337268.95 4926538.061 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 3440372.975 3373581.726 1213735.519 2629658.624 3481627.61 5256933.802 0 0 0 0 0 0 0 0 0 0 473656.4823 0 0 0 0 0 0 0 0 0 134509.9794 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7290466.896 7613129.382 2349224.396 4604377.769 1249554.545 2392595.386 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 5098286.702 6943350.154 2708640.568 0 684083.3684 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 59653.97985 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12502384.58 8805576.758 2380397.647 5676329.59 379.1557_236.9 C15050;C19520 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;M-H Multiple NA;NA 379.1557 236.9 3;3 379.1804_180.2 0 584735.0016 421154.8623 326823.8161 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 125631.5879 0 0 89897.3728 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 645587.4613 594941.448 606208.2276 416289.7114 458128.9379 524051.6103 0 0 0 0 0 0 0 0 94482.38695 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 615374.2027 585542.7136 381324.1601 535032.161 294248.9255 355260.3519 0 0 0 0 71755.06166 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 383254.9049 519837.2867 539061.3975 347299.2961 351772.2169 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154098.8943 0 0 0 0 0 0 0 0 0 557274.4946 294142.6475 328652.1828 0 379.1804_180.2 C07851 Oxyphencyclimine M+Cl Unique InChIKey=DUDKAZCAISNGQN-UHFFFAOYSA-N 379.1804 180.2 4 379.1874_174.1 0 1084568.068 582560.9869 600520.4745 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 0 0 0 0 0 0 0 0 605092.3012 606993.5291 1196600.831 1006718.027 586623.9707 630894.861 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 513885.7517 451656.592 836539.9339 750617.8214 540585.1554 504272.1801 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348254.4912 354831.2124 884175.9645 937650.6257 583263.2319 546543.7641 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154326.0643 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 531675.4222 654557.9714 975485.9374 0 379.1874_174.1 - - - - - 379.1874 174.1 4 379.2044_180.1 0 2584550.296 1711773.364 1762770.385 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1883415.796 1985698.866 4380434.798 2179521.259 1905189.395 1698512.815 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 2499657.967 2324659.002 3305024.046 3419520.709 1910358.462 2135593.635 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 0 0 0 0 0 0 1104499.967 1444240.929 3054814.782 3129276.091 1963244.495 1875947.981 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 1431049.825 1715546.756 3950761.487 0 379.2044_180.1 C07119;C08158;C11804;C14643;C14934;C14954;C14964;C15001;C15064;C15273 Medroxyprogesterone;Testosterone propionate;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 M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl Multiple InChIKey=FRQMUZJSZHZSGN-HBNHAYAOSA-N;InChIKey=PDMMFKSKQVNJMI-BLQWBTBKSA-N;NA;InChIKey=GZENKSODFLBBHQ-ILSZZQPISA-N;NA;NA;NA;NA;NA;NA 379.2044 180.1 2;2;2;2;2;2;2;2;2;2 379.2065_155 1481268.74 4059235.148 8101591.218 8165297.464 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 1531141.593 0 0 0 0 0 1295507.635 0 0 0 0 0 0 0 0 0 0 9091874.929 8743041.66 6555263.121 2294978.792 9300936.16 9540184.879 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 7782827.821 7773690.417 2498730.442 3568453.864 8650722.668 7338210.665 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 6411778.939 6675137.364 3205742.842 4147216.292 8312667.097 7944692.38 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 7944969.862 8078338.086 5080336.538 503866.6623 379.2065_155 C15112 44-Difluoro-17beta-hydroxyandrost-5-en-3-one propionate M-H Unique NA 379.2065 155 2 379.2229_199.7 415240.9737 1080309.172 426981.3063 91591.31137 333941.8505 239939.9343 651583.0573 673275.5984 505236.1671 642809.632 619887.2805 623914.3598 710467.9299 502387.3281 614134.7754 693332.0113 660931.0817 546704.7428 659475.4488 663745.1788 520238.985 625931.0208 624777.2085 656242.0056 167985.1714 204633.9815 790523.9431 681478.7673 595941.9418 458808.9939 675214.9043 638508.6885 715687.9063 719503.0055 797729.0956 616232.0485 681719.2467 813932.9532 921131.6492 896074.5684 696600.1964 740919.511 624538.0862 540612.1467 212215.1884 0 511490.5305 205801.6364 427171.0299 604143.9725 96374.03039 41886.35586 74920.41646 175134.5333 920755.3428 782484.0752 705812.786 579014.648 646453.8158 519307.6115 559435.6138 745793.4824 540991.3654 733458.5521 636524.3377 575902.454 885825.4839 867145.3828 598467.595 709805.143 620246.8324 609520.8416 370677.1896 0 654973.0746 835211.4239 658096.694 804888.0365 643253.075 601399.4311 697369.8325 736854.7486 535960.5223 698212.8629 560366.3749 730126.4194 622823.4614 683419.4339 664798.5001 657773.1107 668727.2013 768109.3051 527879.1007 314933.9465 294394.3636 315020.045 313323.3749 299845.6808 111416.6634 91523.07913 0 303882.8017 927039.4514 843761.7307 845535.4979 718110.77 641121.3236 770334.3804 833146.283 748743.3792 611861.0521 456307.5327 517735.2908 594504.7381 562431.7055 553451.886 574572.9786 459401.6879 540864.3178 692364.9739 153943.588 102041.7115 665576.2485 686058.9895 724532.4605 534208.8536 582944.357 587965.3736 1026301.148 711843.7478 587936.2503 627877.3001 600774.5151 645932.1801 683975.8855 659102.2146 636286.4601 637870.5322 654476.3305 898325.8323 193204.3724 441853.3175 0 285991.4452 549512.3676 326652.7797 211148.7936 182633.4129 255646.4421 0 723229.4243 590086.9141 551455.0405 663155.6184 572659.9556 544056.2901 482833.3491 446369.6249 692344.032 656840.4656 476330.4915 425479.3538 608053.7625 760999.7648 477016.4093 646737.8118 533143.9606 361245.5007 275805.4597 633101.2175 624001.3527 821664.0454 596243.9495 623277.5758 730278.8528 819136.7117 715113.2599 765177.6281 1270690.659 701452.4867 747162.4219 627680.6848 694475.9131 957864.553 880652.345 261847.3813 284892.2807 297152.267 317138.5327 762492.4951 633347.3017 379.2229_199.7 C14446;C18943 Tris(butoxyethyl)phosphate;Tris(2-butoxyethyl) phosphate;Prothiocarb M-H2O-H;2M-H Multiple NA;NA 379.2229 199.7 4;4 379.231_255.1 17986580.48 5022592.188 4221423.791 3928834.504 444827.5302 395606.1383 0 0 516493.3661 0 406816.9436 0 0 0 365589.7729 0 0 504563.894 0 422944.1332 419604.7618 0 0 905554.5488 0 0 0 0 474016.8871 428003.1092 0 0 543752.3764 0 0 0 0 0 0 0 0 0 0 862368.6063 494143.5172 0 7049135.521 5991556.75 4159873.81 4861722.085 8091993.665 7655930.923 154147.303 37963.68085 0 0 0 0 0 0 0 293785.6803 754693.4209 255998.63 371435.1274 0 481247.6744 795009.0543 0 0 0 0 169635.8286 0 0 0 88579.95071 0 0 0 0 0 0 0 0 0 0 453853.1006 0 0 0 0 922739.7135 415737.8115 11165604.25 11001389.48 6243604.195 4910302.582 7347047.704 7382183.202 625149.1823 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8962015.957 8613465.135 6534684.253 5192508.777 6520390.14 6733871.68 0 48285.93746 0 0 972837.4934 0 0 0 0 0 142248.7365 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 909582.4937 0 0 0 0 0 50260.77379 215629.1031 0 0 9069576.274 9008346.505 7495851.016 9979266.359 379.231_255.1 C09169;C10320;C13818;C13819 Pleuromutilin;Pleuromulin;Cornudentanone;F4-Neuroprostane (4-series);F4-Neuroprostane (7-series) M_[+1];M_[+1];M_[+1];M_[+1] Multiple NA;NA;NA;NA 379.231 255.1 2;2;2;2 379.2404_262.1 0 1716593.225 3039267.334 2192077.264 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 3078475.866 3468619.168 2234726.413 2027496.601 3053951.177 3736051.43 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 97569.49184 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4932809.652 4681224.82 2789828.887 2599253.313 3776057.982 3970205.122 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 0 0 0 0 0 4148876.256 4972996.577 2761432.052 2489560.192 3948146.291 4070262.662 0 0 0 0 546719.3437 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258055.8115 0 0 0 0 713976.2905 0 0 0 0 0 0 0 0 0 3506255.239 4488853.863 3704769.101 5536342.524 379.2404_262.1 C09169;C10320;C13818;C13819 Pleuromutilin;Pleuromulin;Cornudentanone;F4-Neuroprostane (4-series);F4-Neuroprostane (7-series) M_[+1];M_[+1];M_[+1];M_[+1] Multiple NA;NA;NA;NA 379.2404 262.1 2;2;2;2 379.2423_176.5 787519.1307 1710464.662 1237796.801 1242687.843 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 0 0 0 1629674.562 1415212.59 1928744.836 1418428.159 1761589.479 1757794.14 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 1673091.279 1699311.03 889426.4044 1814465.262 1125927.679 1271938.101 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 0 0 0 0 0 0 0 857836.4012 965610.1432 1627577.24 1764614.609 1309021.865 1314361.377 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 1109081.327 973159.0895 1469630.387 1746992.761 379.2423_176.5 C06124 Sphingosine 1-phosphate;Sphing-4-enine 1-phosphate;S1P M_[-0] Unique InChIKey=DUYSYHSSBDVJSM-CCEZHUSRSA-N 379.2423 176.5 2 379.2501_285.2 139037262.9 76986963.53 64133768.51 61540829.43 23754512.35 27281217.78 22388203.62 22098351.55 23174822.3 22900424.29 25549696.19 24645029.09 26483489.05 21491729.91 20951461.44 21391733.09 21698863.61 24374831.03 22178233.51 24469345.56 22124645.83 21867132.07 23762206.42 27126726.14 35863168.13 35435509.21 25432996.51 22838621.63 19341918.61 21944093.85 20761553.86 22807788.58 22131456.21 23675755.76 27179988.6 23811996.58 22782496.24 25392745.92 21384454.35 21798096.65 25193443.32 28721486.23 24962400.29 23181489.31 38278473.3 37884322.63 89856409.24 73196231.02 42200722.95 33932913.13 67029853.05 74795180.04 11084535.81 15229150.25 24678263.54 20973218.65 19792461.82 17724907.19 23693256.98 18837031.34 19645127.2 22029066.13 26171967.42 44917660.58 46869869.96 37330358.67 40954731.35 55077621.9 24442049.51 24238361.96 27481987.04 20461774.63 36755072.92 35214007.95 24196190.53 21746864.35 19732888.11 31716303.89 21184335.17 27797762.99 18042989.11 19404945.67 22327726.16 20546518.01 20009195.5 18845194.24 22361065.58 21395863.64 23250632.45 22566793.29 19104644.66 24791940.4 41281630.65 36390024.51 114881370.1 113992594.8 54580664.03 57521265.34 82396916.71 80304078.93 13510675.05 15597037.34 17392149.67 16941393.19 16225343.2 20192770.76 23809579.39 19915382.81 22832832.49 18997248.32 19153261.97 18345753.69 21464896.18 19137134.38 20997909.87 22414605.64 20713759.72 23285762.32 25569375.78 25251774.5 36251670.42 35984168.59 24922209.19 24620770.95 19420887.39 26644902.99 30215678.03 28156271.4 25889074.97 21165254.13 27020115.66 27308143.1 25447099.53 26159003.68 28084124.13 31299234.73 32443014.19 29079097.9 33942073.23 30772938.52 41018431.82 39319959.18 110433413.4 106797749 71239878.9 46991942.25 72070526.65 68790333.13 16701845.97 18533362.5 14672652.74 15058717.61 26233628.74 19941689.75 16759875.4 17797192.32 18646663.02 24949990.84 28631859.54 23943868.28 19351241.09 19209078.03 24855496.85 41252910.58 20275020.96 25395788.36 21957474.15 35729849.71 35822888.71 18539546.82 20877851.76 20285812.1 20550135.95 24038328.18 21146117.26 21634880.45 21976326.85 29798607.22 23940327.23 23717762.29 24400313.46 29287853.71 26855203.93 26944510.11 28599035.47 33705932.71 36957483.87 105506444.7 103797120.6 72660645.74 84092167.91 379.2501_285.2 - - - - - 379.2501 285.2 4 379.26_261.7 8713279.923 2650334.63 0 0 184584.0631 1682632.008 8432596.738 10023102.71 10533217.79 12077386.41 10896563.19 11032627 10728950.07 9891136.405 11945141.89 12428400.01 10668238.95 10074614.02 11773819.84 11848936.5 10125696.89 11551340.1 11163270.14 11478232.47 4778559.587 4730142.424 11799647.43 10860338 10904777.26 8632305.186 11743820.5 12424747.7 12367472.21 12199313.94 11604343.59 6705441.054 11235471.77 13240598.43 13834984.61 13433212.01 12236421.72 13493373.92 12457578.58 10367722.04 4487546.407 4430059.151 4506595.768 3503162.412 1779359.441 1114343.545 1175005.87 1091273.623 940996.4822 1317975.196 7148417.072 8759014.611 9339489.976 9773494.151 10010554.51 9709552.371 9224235.54 7971974.411 9379424.269 12572450.53 12561369.16 11619750.76 12994673.7 14780237.95 12194758.01 12747979.5 12048768.76 11014083.63 3834912.268 4019967.09 11774781.21 14144569.39 11043124.88 12461615.95 11103943.13 10388198.43 13367545.76 11161873.09 10324655.91 13092724.25 10360843.99 13112035.47 10632290.87 11585887.02 10586783.83 11238251.96 11368643.79 12183111.67 4338649.667 4253327.135 4387628.196 3707002.044 3011380.242 2131901.081 1084302.936 930033.2694 668573.8114 792180.6551 6643347.2 9513361.101 11849638.91 11608388.88 10490991.14 12905245.25 10258720.95 12730638.69 11553759.87 8803901.077 10436376.96 9997351.353 9598909.492 11923692.47 11522327 9495883.81 10298140.32 10779864.73 3216695.059 3187909.169 11268202.61 12250283.69 11935750.33 11085467.8 10756737.66 11181322.77 15057515.03 13310787.67 11932989.08 11531134.72 12194745.24 10871326.87 12537369.48 10212825.89 11639850.68 11480655.9 12600520.53 11998771.92 3471487.35 3329776.367 2244990.344 3139723.312 4967755.58 2560579.218 2326986.877 2167481.264 2252493.433 2237735.069 6610502.147 8112864.318 8347782.565 10492240.95 11231430.78 11056851.73 9768852.401 10446551.98 10223606.11 10890339.56 10543104.52 10300257.22 11434666.2 11368668.89 9719283.582 10839473.06 10602503.82 4495288.855 4499413.571 12878621.39 11253933.06 9941035.507 9932699.194 11218360.13 13032018.56 14887170.5 10850286.69 10173304.51 19548442.69 11153251.77 11996376.25 11541891.24 12342360.53 14870166.86 14122082.79 4933647.072 4992310.651 2968725.68 2862333.496 3730042.785 3699134.168 379.26_261.7 - - - - - 379.26 261.7 4 379.761_31.6 2306144.101 0 6939169.656 8137139.042 4062041.596 3460641.874 2510229.992 2830455.007 1141892.246 1523027.398 1642076.418 1520926.077 2337832.07 2061909.446 2636041.148 2167207.543 2575284.279 2926140.646 3051159.204 2012333.444 2095396.536 2577506.913 2046454.45 1775202.39 2826441.918 2440502.704 2424848.678 2634232.55 2085073.257 1501932.955 4180665.072 2419553.133 1926179.569 1835652.727 2080388.611 2438625.055 1925671.569 2859142.096 2827792.613 1935205.229 1646659.246 1641124.866 3405013.202 2288142.607 3788152.731 3554284.953 788580.6377 1188069.579 10514052.2 2350858.018 1524833.119 10303153.41 3625638.828 2972848.97 1827195.534 4009915.86 2214131.807 3194117.538 2827832.676 3240333.081 3022121.582 2598352.446 376235.1779 1534178.57 2593388.618 2246955.543 3317728.618 2243351.734 3957442.995 2014860.129 4097484.887 3314398.84 2463501.272 1861907.526 3591263.868 1685113.833 3079857.417 3236198.393 1838261.606 2580730.791 3589902.527 3408309.337 2489481.296 1600098.752 3645220.991 2140625.563 4247887.509 2893712.767 3038799.11 3001123.889 2333298.042 2858552.722 1303650.24 349853.8002 6061465.478 5756007.003 0 4280092.22 4776402.43 2504354.894 2822526.094 2835133.049 1890268.092 3290123.041 1827109.184 2199120.471 2542917.939 3334474.686 3608135.017 1501619.861 2280998.257 3466841.709 941781.604 2402966.986 2904290.148 3321657.49 2896330.254 3090468.338 2471880.05 1934743.542 2664333.935 2627222.751 2664831.428 2334525.745 2433492.476 2016552.438 3167121.631 2293812.203 3307960.988 1719203.496 1651321.813 3514889.622 1822771.471 3732986.349 1922720.515 2146743.294 3498681.608 3012623.791 1293681.292 2281168.529 1068042.879 1322369.208 3124546.794 1444903.67 12551519.5 6804430.482 6913698.908 510089.5777 3139195.052 2727165.709 1484555.777 4052804.558 3294138.975 2749075.573 1581593.634 1846489.859 1469273.561 2195935.01 1634631.891 2009341.245 4355987.72 1364054.254 3953119.494 4903953.783 5016383.232 2296455.478 2288559.279 2885733.599 2037842.055 1911144.214 1939058.895 937255.0584 2956549.751 1344268.334 4699789.25 1505241.421 2274035.796 1690983.427 6163214.23 2135778.181 3209108.574 2334786.02 1670082.301 2687788.64 3478304.648 1400991.969 1411974.336 2958931.692 2771641.696 1168472.886 3911716.957 379.761_31.6 - - - - - 379.761 31.6 4 379.8633_156.5 161723.3224 0 0 0 0 0 72662.34707 196386.5237 136695.2416 190778.7286 300871.7588 0 0 224669.1197 85528.42752 436299.0898 205855.4659 140315.9947 153530.8885 94664.36753 117307.8689 120273.266 231901.591 189859.7459 0 0 345356.9104 222688.854 249611.3685 133549.1456 136500.9903 97747.54157 69239.07198 96688.19459 75157.92719 113061.93 66112.98196 144566.935 254979.7376 110288.6868 286446.5055 266037.5389 190476.3808 176956.235 0 0 0 0 0 0 0 0 163629.6274 111684.5935 148676.3184 64673.83578 268789.9904 192830.3272 291769.7299 157473.925 157877.094 176328.7062 123641.4003 0 39955.07612 77112.47869 223223.8471 113045.4752 109758.143 346399.5773 324271.469 281622.8629 264159.0595 135086.8708 225199.1666 231671.6234 91698.07852 333818.2012 203372.9137 238682.5328 477203.6346 197025.0132 163506.561 129265.5037 206153.3793 186545.0029 182693.8896 228938.6858 183330.0801 67278.7903 147063.9403 179565.9775 0 0 0 0 0 0 0 0 329913.4539 80094.01819 284053.9425 77586.12739 200060.2596 168778.1914 283833.256 186083.2281 486954.3749 202597.6627 222834.5838 153166.5056 142711.6047 138890.416 337213.8165 209792.1089 162814.7367 80684.59236 75587.16005 206541.1636 175235.1576 94121.22065 110474.9771 151087.1992 47444.54611 196162.3389 114365.6837 131751.7154 223455.654 252863.3625 253356.2181 189422.3824 113368.1676 151433.1491 166038.7929 105790.7172 86139.12367 158998.1387 108949.8464 193682.3208 103359.3945 0 0 0 0 0 0 0 177135.8664 247797.4464 225702.8703 120257.7317 109012.7616 94014.80182 87522.26116 54825.81794 136079.5082 140551.9588 152007.7615 223696.7792 340402.1594 270959.336 169311.0929 122705.8501 76105.91003 226210.6502 99972.41312 108361.1744 116520.0136 75137.01341 238244.4396 371388.1862 173723.9419 201108.4221 69833.9588 368939.8556 124315.3045 195501.6328 196984.4604 123027.4017 138975.1686 120366.3296 143860.3759 217041.1296 91629.89077 0 0 0 0 0 356434.3442 379.8633_156.5 - - - - - 379.8633 156.5 4 379.8784_157.4 454502.6303 0 146366.1205 228865.9794 0 0 811563.3397 781889.4784 620829.2682 581706.764 537439.3124 0 584450.9552 649612.2734 773103.4097 531065.6417 697120.7203 850616.752 632324.3494 712407.508 705025.8031 515258.2599 788764.0027 697244.4784 480807.4357 312946.7283 693613.7335 656695.0859 640227.4076 406774.7595 746907.1775 642482.8934 624857.6083 617138.7954 630718.2776 309065.3035 697191.3308 456995.7621 481839.7658 341356.3078 291111.2622 371764.8723 264561.7245 404970.7758 0 0 107644.1219 0 0 0 0 235106.0799 566261.6182 725331.3167 616049.6853 784096.1586 577948.7221 778420.7111 778696.9694 686647.4566 854515.6988 794702.1284 423976.435 0 307531.5309 563950.6891 483894.1086 570956.3892 522589.7158 626236.8118 587128.8425 581737.7547 775519.9988 743265.8281 557254.8681 554365.4978 523492.2136 605624.3771 584199.3702 514794.5325 570103.7151 330696.7221 504180.8664 524766.9715 450860.9867 447070.3338 611011.8192 439021.1711 633392.7933 505938.8738 644382.3651 595088.4845 460506.5335 283012.998 0 0 0 0 0 0 641704.0241 683384.0205 529382.7912 653111.4692 566658.1275 649398.0094 645651.4065 626617.2229 602898.3447 359039.6486 498786.9753 678827.0947 447152.5433 374364.2151 425754.1572 602407.4436 737284.1866 571387.0128 612536.7207 467549.4337 925964.0682 865290.7166 670950.1023 652603.2762 523674.9858 449991.7959 663989.1063 580097.3841 199956.0084 347343.523 431348.1235 560701.5092 514123.5501 691221.6255 484865.944 590677.2143 602763.3709 655190.8338 473667.9244 609176.7865 469189.2929 442108.0788 0 0 0 0 0 0 618332.8096 751637.6189 514201.0243 712278.2382 728516.3781 780000.1002 687414.0515 674343.6636 623695.2904 565836.6844 599378.3906 782769.7126 575174.0489 505026.1403 489600.0935 618217.1507 528654.668 558337.7695 716358.2382 775832.3481 860949.2493 364636.6797 312483.8103 394089.3936 494749.551 358706.137 432123.8131 243227.5297 332912.9581 518016.2182 621306.4531 334214.0434 387247.8431 445244.4335 389528.4633 304915.128 318586.136 0 0 0 0 0 524996.6834 379.8784_157.4 - - - - - 379.8784 157.4 4 379.9695_29.9 5123326.974 32582505.34 31913208.98 22039405.65 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 26004783.36 15037506.78 16793500.08 26373109.45 24131001.87 22102012.16 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 40192783.43 23543649.79 20221939 29500619.42 20735290.59 21389898.83 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 39921993.92 21373766.37 22376515.46 23878181.81 19053610.68 21561904.27 3879606.605 0 3810957.136 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 40485907.02 20638491.93 27095736.63 8225107.18 379.9695_29.9 - - - - - 379.9695 29.9 4 379.994_19.6 0 0 0 0 0 149881.073 0 0 219785.26 24561.63112 0 0 71510.56114 0 0 41925.93824 32278.99868 0 0 0 26558.16059 1677608.533 0 50868.7888 0 0 43351.14321 25466.82265 12592.00323 0 38316.10159 41010.62255 69526.91696 42772.22559 0 103491.9628 0 38865.91226 0 57129.42845 34629.98864 61203.71073 30685.01944 0 112993.1375 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 85437.37372 0 0 0 0 0 0 0 0 13673.77102 0 0 36070.70655 26393.77468 0 0 0 10784.15692 0 0 0 176671.2982 0 0 0 0 0 0 0 0 0 152138.6928 0 0 0 0 0 0 0 0 0 0 0 0 12802.57064 0 0 552990.3237 0 0 22748.11217 0 0 0 0 0 0 0 0 0 0 0 95252.961 135130.4876 0 0 61871.79205 87930.14547 0 0 43835.87628 0 67393.35327 0 0 0 0 0 0 65111.55672 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 37326.37366 37876.40162 69316.67616 72730.75044 0 0 64539.88485 0 0 0 0 0 0 0 0 236671.8511 808576.364 52707.65209 0 0 0 0 0 0 76803.29791 97990.94719 0 75825.99054 0 0 0 0 379.994_19.6 - - - - - 379.994 19.6 4 380.0304_294.7 0 0 0 0 0 0 309376.8979 1132701.776 354241.2492 283670.7832 287561.5514 0 345024.4221 651951.7027 345765.8379 357883.3989 350285.7366 363993.79 224421.1522 405978.1256 383152.2115 0 466205.582 447296.1489 0 0 388846.0186 373873.0448 306860.7457 406210.0955 300138.0577 422633.7138 538264.6141 369559.2182 527732.7358 0 581604.1424 936959.4909 458421.0858 264116.8659 416919.7434 0 774625.6834 622506.3217 568299.5391 0 0 0 0 0 0 0 0 165103.8465 201699.3168 380221.9957 0 309115.7984 316703.2223 525566.7392 367382.8548 490220.0481 358306.2903 462986.3284 298982.2339 304654.5499 361461.1856 407455.1786 1087614.799 448821.2403 377077.0316 333523.1571 409623.6659 486504.1752 351703.9324 598787.4733 328637.2834 875752.8704 299020.885 307669.6034 293256.2358 913716.2941 520071.0372 420246.8109 460837.4351 474912.6056 406913.795 0 423635.76 540873.3764 359915.4104 411581.1826 969022.7843 737472.6875 555831.7513 0 0 0 0 0 0 101125.3819 0 420599.1551 346077.4899 380356.7565 563047.0846 406266.4183 371872.0152 202514.3467 35427.97338 329511.9678 244908.9744 459681.5429 373850.1639 495709.4709 405824.7339 629998.8139 221212.057 261228.1121 700444.3295 1426101.515 572105.937 898306.3591 537862.8226 542928.8324 673241.0512 711893.1503 610119.48 373380.9725 451484.8395 840885.4243 554351.325 577735.4481 407217.7687 497469.9211 256228.5121 493108.4843 442785.9363 624709.9971 750820.7127 579339.5012 0 647102.688 0 0 0 0 0 72747.1293 184290.6906 287341.5573 309606.2176 268193.5875 658444.167 378592.3557 639714.7948 494186.1881 405060.7381 624375.263 487946.1957 503463.5359 290690.3381 401679.5969 462101.0122 553910.9847 591345.7197 1564287.994 702003.3712 407716.3798 423124.1121 443524.7431 501721.293 568442.8981 471177.9342 589592.69 535389.3455 667294.2182 853665.4942 645722.0011 463035.6366 633809.1934 538756.5683 422381.2145 446602.114 705027.852 736623.0983 0 197468.3381 374949.8954 117656.5979 380.0304_294.7 - - - - - 380.0304 294.7 4 380.2068_179.7 0 743883.1541 491654.2048 649066.7419 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 558872.3763 412097.4506 924551.8295 561478.8167 472140.9331 521376.22 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 680943.4621 434860.4476 741790.025 784031.272 550115.6234 555419.1774 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 542506.0244 445648.3203 927120.7777 844545.2369 599653.7566 637374.1607 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 425107.1246 538828.6496 926114.0565 0 380.2068_179.7 C18416 Carbosulfan M_[-0] Unique NA 380.2068 179.7 2 380.2116_141.3 0 183090.4074 1125562.694 1204012.824 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1357164.836 1437180.783 190094.7172 129761.9976 1451650.879 1440191.586 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 1229655.55 1178620.488 111371.0928 69394.91098 1290567.11 1232045.865 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 1028101.971 1050091.06 0 67840.94822 1224384.922 1160022.95 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 1349102.79 1239790.685 105455.2362 0 380.2116_141.3 C10408;C10409 Symlandine;7-Angelyl-9-(-)-viridiflorylretronecine;Symphytine;7-Tiglyl-9-(-)-viridiflorylretronecine M-H;M-H Multiple NA;NA 380.2116 141.3 3;3 380.2268_199.5 0 0 0 0 0 0 65752.60729 0 67697.88373 58519.69915 50616.97543 58230.62728 152017.0307 48706.53429 77566.35726 94582.17856 94858.41637 77466.43496 92635.67983 101172.7727 57868.21794 73193.30494 86970.97129 120856.5501 0 0 99866.1434 72547.93519 123082.9535 24265.59956 98918.86772 111567.137 122179.3747 124278.9654 132222.0248 22936.35789 128179.2966 176400.5177 205745.8959 196797.502 95118.15325 143091.8604 79660.14208 41080.04838 0 0 0 0 0 0 0 0 0 0 154337.7962 141581.8503 0 75005.35603 0 43804.50332 64014.6719 0 0 124939.9535 76604.77986 54966.115 111513.8698 195690.8125 90969.48059 95390.69355 72887.63574 0 0 0 70326.6914 126452.8532 70062.02938 106228.2639 76654.40399 51869.06041 89475.66708 110492.97 70979.43955 127660.7978 91361.38396 89755.59806 108474.9221 0 0 65908.02327 121430.2128 156593.7854 0 0 0 0 0 0 0 0 0 0 120356.3102 114756.8763 107522.1317 92732.99255 88155.51215 92497.65604 0 74043.89195 79004.7207 0 0 0 67064.40408 0 65059.64278 0 85403.27948 70119.84097 0 0 91496.78099 0 94890.86156 0 0 80024.12619 108198.4926 101552.0892 0 79320.20134 0 0 65704.50187 322475.1633 77710.83316 70206.00749 0 89628.21837 0 0 0 0 0 0 0 0 0 0 0 0 0 89702.80155 0 82624.81122 0 0 75732.45476 89578.66751 0 0 87003.61533 0 0 76548.72523 0 0 0 85492.93966 87504.8511 0 0 0 0 99382.98825 0 85417.34105 0 0 0 85198.97209 0 107533.7009 97192.49233 0 0 0 304954.4758 0 0 380.2268_199.5 - - - - - 380.2268 199.5 4 380.2536_287.6 26297934.34 14490886.48 11422612.68 11379497.14 4088245.34 4539390.922 3609451.645 3378320.051 3687229.937 3416809.683 4104958.838 4052373.609 4311058.502 3489188.339 3729774.884 3178282.235 3416477.594 4178372.57 3203044.221 3916986.015 3557475.818 3447816.755 3841466.026 4082958.447 6159503.573 6545668.564 4202746.954 3619428.555 3099022.071 3600991.486 3127915.025 3836102.006 3528139.015 3478081.049 4463881.494 3866129.76 3743545.762 3760915.824 3233331.604 3177640.41 3945425.049 4717999.922 3979975.794 3598639.846 6790784.732 6862776.279 17106773.29 13318058.63 7276507.096 6268674.994 12777735.29 13195298.62 1964054.284 2337009.536 3626207.088 3975031.26 3899072.181 2640642.103 4085115.744 3316053.169 3048090.063 3628910.804 4844605.353 7108435.674 7919466.832 5932373.295 7141560.353 9612158.875 4063127.954 3950182.207 3954446.612 3223604.75 6485789.575 7052912.474 4085524.628 3301487.2 2603327.867 5356765.015 2612114.481 4409223.461 2532141.41 2374405.55 3398066.964 2760008.945 2652204.509 2564793.908 3350062.608 3958100.695 3277888.824 2805238.435 2357724.473 3650451.825 7298929.372 8687666.361 21351620.96 20701978.82 10797027.74 8889942.67 13713053.03 17140595.45 2392308.662 3465899.15 2235113.106 2550752.17 3012646.1 3155407.698 3166954.326 2727587.24 3365565.627 4070311.765 2715010.245 3201478.704 3445484.845 3286768.108 3032107.171 3583349.804 3634212.686 3702660.107 3913759.373 3873332.549 8431203.542 8198795.068 3857849.038 4566463.367 3140125.655 4050545.612 4116898.146 4706668.812 3852436.639 3181872.959 4878566.949 4190199.226 3785114.372 4543339.026 4688144.855 5031170.178 4723135.105 4726844.04 5142058.338 4925608.073 8000143.09 6472917.338 17576176.85 22317139.56 12445376.03 8463412.04 13679198.75 13163620.55 2651488.611 2749875.231 2373540.252 2309829.467 4903861.924 2772421.114 2374435.619 2660074.192 2913009.187 3875129.424 4221604.676 3348688.688 3041265.617 2794951.15 3635245.678 7183719.683 3288088.275 4023859.355 3315123.598 7126931.242 6300260.624 3018433.404 2693607.227 3027207.35 3175128.715 3542127.892 3352412.78 3291954.992 4344064.273 4460836.886 3814956.525 3720580.328 4104456.773 4809012.471 3764551.985 3940502.724 4681119.446 6895508.461 6574574.572 19354875.16 19514741.35 12992049.4 15476934.99 380.2536_287.6 C01120 Sphinganine 1-phosphate;Dihydrosphingosine 1-phosphate M-H Unique InChIKey=YHEDRJPUIRMZMP-ZWKOTPCHSA-N 380.2536 287.6 2 380.255_186.5 913715.0029 1874395.407 1380423.242 1498382.632 272684.4525 545.9476652 1170.020915 69548.2228 23251.22366 0 60820.48488 153.2897545 8027.731987 472.2920584 39383.34947 680.6174611 551.3654156 414.8897029 24587.08612 33768.10916 364.7110146 53619.26263 32984.34126 108219.6093 56076.21244 0 176.2506967 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9025446.3 7471070.024 6831452.128 10223028.48 6905237.598 10790433.25 7614631.629 7305199.951 7141403.473 9318803.474 6446788.498 7127945.206 2340518.229 2364194.115 1859469.404 6431348.202 380.8886_27.5 - - - - - 380.8886 27.5 4 380.9729_26.8 0 3277584.518 3424065.502 1054521.482 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 299556.0294 0 0 0 0 292557.4739 0 0 0 0 0 0 0 0 0 0 3934707.136 710356.4608 1025311.725 5120466.431 3538532.77 1753212.593 0 0 0 263202.1063 0 253930.3253 0 2505643.745 924896.2431 0 0 0 0 0 979823.7595 302904.0773 0 1631795.615 275693.1953 234632.4805 235859.6128 322945.6512 307120.6114 953565.8191 1940997.767 1139118.772 933938.9456 1112797.716 513315.253 249683.3716 0 3365541.885 0 2250840.387 0 0 0 0 0 0 0 0 6916469.901 3822823.516 2921270.34 3534717.684 150260.2936 2343513.581 0 0 0 1378160.357 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 1366683.579 2458903.727 0 2959434.207 0 0 0 0 0 0 0 5660134.979 1128036.4 3805988.741 2014611.074 1575994.605 1340027.385 0 0 0 289723.2023 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297217.4583 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6514868.033 1200804.016 2074091.311 0 380.9729_26.8 - - - - - 380.9729 26.8 4 380.9744_80.2 0 63931.91781 190387.9112 526745.16 0 0 0 0 0 88964.84377 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88449.09504 0 0 0 0 0 96400.1859 47411.8547 59928.82622 185656.7945 0 0 0 0 0 175702.6566 0 89537.36616 0 205989.8906 151331.4671 110656.8399 0 104356.6167 0 151436.1386 110103.1932 158367.4576 0 177427.243 179775.257 169779.7107 0 0 175188.1179 330125.2212 185130.7534 259376.537 259751.1303 212616.7806 267349.5859 184633.0849 0 106035.1937 0 206126.3852 0 0 0 0 0 0 0 0 0 0 0 217432.2051 0 0 0 0 0 42534.52629 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 64759.99157 82093.94276 96636.97465 185731.6897 100337.7525 138317.3637 0 0 84402.72733 0 0 0 438831.2001 144870.1943 39168.88445 0 0 216064.0076 0 0 47935.10029 0 0 0 0 0 0 0 0 0 0 0 0 63579.6116 0 0 0 209854.6048 0 0 0 0 0 121404.4754 96625.27962 0 155705.7614 0 0 0 100667.5219 94511.23888 0 0 0 0 313969.9477 0 23920.12388 0 380.9744_80.2 - - - - - 380.9744 80.2 4 381.0002_44 0 0 0 0 0 0 0 0 705064.8192 418640.9652 0 0 0 0 0 175593.3473 0 0 0 0 0 506036.8031 0 0 0 0 362662.7144 0 0 0 651701.5035 0 322112.9692 0 0 0 361876.2923 472506.9199 469029.763 0 1224978.847 0 0 0 0 0 0 0 342403.2192 0 0 0 0 0 0 0 0 499928.2062 0 0 273483.2043 460675.5674 789214.3919 557162.9946 0 500878.8143 0 635198.4491 0 0 404178.7511 0 0 0 275739.2824 0 427905.4464 0 0 575445.8984 0 0 0 440534.5929 0 0 593325.5948 1305212.885 494899.2868 457574.7073 0 0 0 0 0 0 0 0 0 0 0 0 1056843.185 0 525160.4424 740949.2527 1071072.44 393862.1694 0 0 0 0 636725.225 0 326297.5597 211687.1108 0 0 923770.4907 0 0 0 578994.1821 0 0 0 289357.1015 364455.8586 0 0 448033.3702 375625.4307 447909.8829 388276.4962 0 762939.9356 0 324569.624 0 557452.7376 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 638168.1604 0 361796.0675 0 619224.351 0 0 0 465896.0872 533356.876 0 0 0 0 433130.5714 0 514634.7918 0 0 0 0 0 804844.7845 0 0 0 358237.7504 287744.0587 0 0 0 0 0 0 0 0 381.0002_44 - - - - - 381.0002 44 4 381.0662_42.2 0 0 0 0 0 0 743774.1763 0 3358603.289 2033436.78 0 0 0 0 0 1788099.987 0 502080.1014 0 0 647438.9511 2585855.754 1133473.653 0 0 0 1862118.034 652440.7511 0 0 3265669.349 0 1647630.405 0 2013065.129 2060004.607 2663217.286 2205501.053 2480272.429 0 4952715.077 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2703155.603 0 0 1022934.872 1966837.309 4692050.454 1427207.323 0 1557234.864 0 1578504.683 1297743.08 0 1091045.129 0 0 0 830933.6743 2294017.393 1456181.777 0 0 1834513.464 0 0 0 2569019.586 0 0 3246820.285 2801742.444 1783836.873 2974128.488 0 0 0 0 0 0 0 0 0 0 0 0 2421944.774 0 3029743.477 2978454.813 3749800.24 1688971.579 0 1143491.965 0 0 2106408.476 0 1482688.811 1454916.855 0 0 3858634.239 0 0 0 3215252.417 379724.132 0 1081874.264 1265561.239 1444818.646 3819728.431 0 1773552.206 1369877.312 2181683.724 2059799.728 0 3114054.577 0 1912447.604 1068763.992 3162105.143 0 0 0 0 0 0 0 0 0 0 0 0 1107347.502 0 0 3254339.682 0 1345311.933 0 2197731.191 0 1725461.406 0 1564863.819 1659720.298 0 904269.4135 0 0 2211325.856 0 2816693.347 1775420.105 0 0 0 0 3833620.649 5496866.031 629695.9247 2258190.183 1637791.241 1381576.289 2103192.409 2534466.133 0 0 0 0 0 0 381.0662_42.2 - - - - - 381.0662 42.2 4 381.1106_204.7 0 0 0 0 98866.51021 109904.2784 129225.1437 126297.796 0 0 131958.323 115977.4132 124707.3939 130422.3918 114878.1756 0 108918.9851 157409.3877 131423.5262 139191.095 121739.2857 0 138166.3381 204952.2931 120177.2308 147337.0884 0 116197.5201 113408.7583 106991.3822 0 130360.1393 0 0 124225.03 0 0 0 101527.6175 110548.4802 0 116939.7324 120077.1822 113487.6855 125534.277 130052.3973 0 0 0 0 0 0 272369.9915 383902.4855 0 76852.29322 144034.1023 73760.39269 183037.6443 77652.16292 0 0 0 0 109408.3837 0 148902.4382 0 38445.16973 134108.4717 0 160693.6882 128299.8012 181607.3546 0 0 0 163485.1499 94891.44533 88505.8653 121663.9484 97555.81968 140329.0612 0 95773.25291 81254.0849 0 0 0 0 286244.8046 206771.7572 294739.5881 280329.6706 0 0 0 0 0 0 447895.9274 0 0 0 0 0 0 0 35659.61691 84831.26798 172047.1066 0 0 0 0 0 97188.46448 122928.4528 0 102024.956 136226.8415 218769.1061 0 140481.3444 210883.7995 155617.9532 0 126363.4609 0 366048.5159 0 0 0 216590.3295 162858.9504 0 109776.7879 0 0 0 0 173073.1926 0 0 0 0 0 0 495449.5578 766354.5535 0 108777.4722 0 229883.5376 178673.4062 0 9509.223033 0 0 0 220536.3554 0 263026.7719 682166.3108 537048.9219 165907.5673 205840.4127 156687.5909 256520.316 266523.0975 106449.8502 0 0 205831.8508 102707.0633 215250.5863 164500.9644 0 59948.7807 0 0 139328.8877 0 0 0 132618.7802 153437.7266 0 0 0 0 381.1106_204.7 C01699;C05635;C06725;C09062;C09104;C09174;C09190;C09385;C09512;C09547;C11855;C11856;C11869;C13487;C16596 Gibberellin A3;Gibberellic acid;Gibberellin;5-Hydroxyindoleacetate;56-Dihydroxy-3-methyl-2-oxo-12-dihydroquinoline;Antheridic acid;Antheridiogen-An;Hallactone A;Ponalactone A;Strigol;Cynaropicrin;Molephantin;Saupirin;Gibberellin A29-catabolite;Gibberellin A6;Gibberellin A34-catabolite;Metofluthrin;5-Phenyl-13-oxazinane-24-dione M+Cl;2M-H;2M-H;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Na-2H;2M-H Multiple InChIKey=IXORZMNAPKEEDV-SNTJWBGVSA-N;InChIKey=DUUGKQCEGZLZNO-UHFFFAOYSA-N;NA;NA;NA;NA;InChIKey=VOFXXOPWCBSPAA-XYOKQWHBNA-N;NA;NA;InChIKey=KHSCYOFDKADJDJ-UHFFFAOYNA-N;NA;NA;NA;NA;InChIKey=YPIQXPKZXKWWSZ-UHFFFAOYNA-N 381.1106 204.7 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 381.1716_258.6 24942284.43 7568329.444 4205403.876 3950575.833 0 0 0 0 261301.4397 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256919.81 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 67181.74125 0 0 367311.6069 0 0 13119042.03 10084624.1 2377814.403 1145310.772 4975614.799 5795976.673 0 0 0 0 0 0 0 0 0 386878.1772 1050046.934 0 8692.469476 0 631250.5027 862551.1777 0 0 0 0 518662.2519 408245.1484 0 0 131636.9768 74646.54654 0 0 0 0 0 0 0 0 0 670158.9048 0 0 0 0 232528.183 244355.6327 19318636.54 20691590.47 3404273.371 1778377.224 6699714.053 5464457.221 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14178189.95 14999683.45 8345744.254 2296293.853 2975930.396 3222595.735 0 0 0 0 283160.1085 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 10904676.73 12007103.73 6911272.605 8096621.518 381.1716_258.6 C00762;C01780;C04529;C07369;C09846;C10555;C10621;C10723;C14668;C18039 Cortisone;17alpha21-Dihydroxy-4-pregnene-31120-trione;Kendalls compound E;Reichsteins substance Fa;Aldosterone;11beta21-Dihydroxy-320-dioxo-4-pregnen-18-al;(3S4S)-3-Hydroxytetradecane-134-tricarboxylate;Prednisolone;Cinerin II;Deoxygomisin A;()-gamma-Schizandrin;Gomisin L1 methyl ether;Rubschisandrin;(-)-gamma-Schizandrin;Tricyclodehydroisohumulone;Cortancyl;Prednisone 21-acetate;21-Acetoxy-17alpha-hydroxypregna-14-diene-31120-trione;Aldosterone hemiacetal;11beta18-Epoxy-1821-dihydroxypregn-4-ene-320-dione M+Na-2H;M+Na-2H;M+Cl;M+Na-2H;M+Na-2H;M-H2O-H;M-H2O-H;M+Na-2H;M-H2O-H;M+Na-2H Multiple InChIKey=MFYSYFVPBJMHGN-ZPOLXVRWSA-N;InChIKey=PQSUYGKTWSAVDQ-SRPWZAMTSA-N;NA;NA;NA;NA;NA;InChIKey=MFJWBSPRMQOETE-UHFFFAOYNA-N;NA;NA 381.1716 258.6 4;4;4;4;4;4;4;4;4;4 381.1769_253 0 0 0 0 0 55476.01352 0 247735.0976 525445.2251 758200.2893 705092.3522 1063749.491 990429.8855 501931.9821 333084.7883 586018.1717 606802.867 429188.3035 569353.4123 540848.5133 463356.7731 708894.7454 453323.5823 709942.7814 1305159.988 1318832.885 443148.5846 516385.542 425056.4778 734896.1315 409252.7088 491683.6162 446266.5934 614305.5757 719428.1748 862320.6714 497418.2352 480503.2115 163748.9557 375220.246 507599.3227 828847.6058 882453.4615 493304.0992 1477407.354 1493466.607 0 0 0 0 0 0 0 0 0 2025825.118 515410.1039 354245.471 307716.655 454161.1839 566709.6214 522851.4926 918849.1903 542832.4241 601295.8904 565547.4802 900688.7273 603507.249 268135.9427 366982.433 682958.4849 351476.8638 758624.7994 632144.8819 614225.0072 816344.3901 496753.7238 729653.1331 553994.2439 994974.5703 546866.6202 574639.5569 807451.5752 597449.6375 356578.1766 535192.0368 487401.8435 949474.44 368491.7688 696865.7481 618004.9273 565755.6917 1010161.636 1292180.002 0 0 0 0 0 0 0 0 0 0 0 399930.7842 451342.8769 1098561.179 476465.9096 631186.4947 547978.3086 389317.115 790491.1098 547061.9204 572996.5416 721386.667 367782.6891 588949.0772 585101.0824 615342.5887 619442.6599 459776.6425 378882.4061 555904.0915 499898.5682 603933.6951 528169.4221 783941.3019 1001344.649 400246.2279 629700.4975 585211.801 925874.2331 543886.5936 701494.9156 483882.6653 945577.2753 457435.5353 742547.1564 1053895.612 987878.7565 893437.8517 0 0 0 0 0 0 0 0 0 0 0 0 0 507842.6098 497362.768 518125.816 637077.4984 499331.9086 551847.5352 558069.5095 626772.1225 603380.8406 483308.4639 604792.847 408781.3246 531062.4246 488929.7143 487834.2955 456585.3011 573443.3927 1370855.776 512094.0513 459243.0946 891945.5026 1132997.929 0 630332.1264 0 471058.5804 1423848.319 451651.2042 509283.6403 648354.8067 534162.1127 513421.3415 0 0 0 0 381.1769_253 C19435 Hydroxysenkirkine M-H Unique NA 381.1769 253 3 381.2021_191.8 352970.5828 1903736.236 1540047.715 756089.752 0 0 0 0 0 0 0 266187.2941 232164.128 0 243974.5184 330603.0107 256843.6499 0 0 0 374608.1283 284108.1377 251915.0767 0 321523.4964 228667.0452 0 332691.6917 297335.7369 288568.4338 268941.2587 320990.3174 270742.9594 274583.7522 0 359647.3801 0 315668.2074 333873.4925 281169.4647 296714.8055 297723.2437 260756.168 291132.7707 339200.9184 352309.9804 4559487.39 0 1173518.429 2654212.562 2309530.569 1840192.04 0 0 0 0 1088294.025 0 0 0 415789.766 1151093.743 2524541.38 0 362797.135 0 0 132950.8058 146330.6139 212287.8175 1269281.517 239790.4027 352467.1596 140417.0887 235353.8005 2123397.977 535786.9696 0 200041.2892 1357676.282 0 259060.9324 1511641.122 340607.2298 295774.5317 305370.0231 287574.8254 302903.005 865164.6462 364869.0696 989163.5949 482073.1123 454326.5829 1738130.567 470920.6207 625981.6185 2045987.064 1415043.867 1210292.545 1359989.11 0 0 0 264605.552 216049.044 174092.8956 639102.8459 77104.34641 1047359.613 2358613.718 189776.9063 0 227945.8839 0 0 1405552.98 220402.9612 177246.253 356353.2079 0 52791.65262 91072.40861 1164446.511 158007.0872 248225.4946 935675.5364 1896090.081 379833.9084 317321.4223 1259296.167 143886.1605 379470.1756 742686.921 177556.2113 1555980.031 1173719.883 2454659.704 383286.3483 1016731.142 670979.6097 1175600.176 1156596.651 1011795.373 0 1761803.216 2878478.355 5370760.332 3735978.306 0 0 185052.6179 55887.06106 858701.719 180904.1429 198466.488 219601.0335 62038.46981 83966.41559 351908.0461 324446.1703 769915.7041 194096.5038 229860.5897 190118.1058 67693.09021 126723.236 185568.1089 124425.7359 80950.32581 480041.4521 462193.8921 539853.309 324331.6168 478231.9736 478450.5605 551014.9744 630508.7092 575469.8195 864525.8319 467864.8773 598152.5914 554560.8743 591462.3134 894513.1459 697671.5726 558130.1526 679885.965 934281.0538 0 1330829.5 0 381.2021_191.8 C19477 N-Nitrosoanabasine;3-(1-Nitroso-2-piperidinyl)-pyridine 2M-H Unique InChIKey=BXYPVKMROLGXJI-UHFFFAOYSA-N 381.2021 191.8 4 381.2111_223.3 1743349.487 1134734.191 1146028.561 1150840.404 1409277.28 1439284.142 1570017.232 1538475.341 1477280.894 1396745.069 1399733.321 1404011.176 1841033.62 1372566.265 1341803.788 1258516.808 1268578.989 1407317.737 1415826.742 1418554.99 1400276.828 1389517.636 1388730.785 1446008.525 1312423.135 1372031.681 1695851.019 1310775.358 1280361.237 1250433.804 1346894.078 1393018.457 1366349.691 1372502.305 1393600.043 1387193.078 1625242.019 1407681.563 1412693.02 1405333.503 1406354.179 1258839.581 1261120.707 1229397.051 1318801.244 1317406.033 732383.4928 0 657341.0527 935046.0561 1129776.594 654781.2082 1308008.367 1375878.938 1468984.473 1611130.028 1461142.059 1555668.303 1532334.241 1576408.219 1557060.31 1553932.985 1556732.086 1070524.473 1147876.738 1265566.308 1323610.772 1258410.514 1341775.309 1361094.149 1439053.923 1413135.282 1444984.397 1461005.177 1434888.939 1418049.44 1286743.734 1319186.374 1273514.328 1248018.11 1276661.523 1285848.846 1311487.834 1559339.11 1473409.975 1492280.635 1533353.501 1521901.36 1543278.591 1522635.08 1602124.112 1572891.22 1472607.078 1391023.964 789394.5418 815188.8105 789390.8622 547980.1221 638087.5999 650682.6609 1159928.497 1360638.29 1316147.268 1376596.601 1448943.263 1479534.013 1498881.308 1514981.703 1525940.99 1257184.376 1310240.286 1327884.39 1267810.926 1288682.358 1309768.728 1384957.425 1496567.012 1492100.077 1488760.387 1542574.923 1542782.974 1506803.195 1495961.345 1497647.863 1494234.956 1501067.294 1494830.475 1402625.451 1389471.117 1384019.383 1348360.38 1462939.588 1500388.772 1581596.813 1564099.504 1586254.401 1619960.479 1563811.35 1566054.967 1550166.248 1514132.825 1438803.857 1017042.389 999474.7635 915495.3669 755343.3818 1057996.268 690718.6748 1169133.728 1161761.525 1294857.919 1406205.289 1408684.162 1471347.243 1446478.397 1427503.725 1385461.596 1413112.483 1352117.474 1460685.687 1506925.074 1385626.961 1396328.256 1442290.432 1431227.322 1429429.458 1487252.087 1479438.591 1415633.017 1389637.703 1306098.252 1314246.645 1405868.791 1438530.302 1533612.294 1466243.361 1540255.416 1619035.175 1529198.394 1522690.833 1612939.424 1562723.584 1445416.985 1403112.066 1325556.842 1352545.948 1517744.945 1130725.142 1096428.569 1139577.297 1674066.148 381.2111_223.3 C06955;C17041 Digitoxin;Ophiopogonin A M-2H;M-2H Multiple InChIKey=WDJUZGPOPHTGOT-XUDUSOBPSA-N;NA 381.2111 223.3 4;4 381.2209_197.5 0 2359223.763 1252441.684 1121184.027 0 0 244017.801 165993.4971 172029.1521 187140.5705 174254.0408 160955.3868 220040.0308 170928.2123 185631.5839 195063.5509 197558.4319 183393.1519 198796.8436 191704.2282 180040.9649 190806.0011 198200.3556 204145.4306 83296.7523 118020.0446 263637.2475 200384.4687 217242.5369 105003.1788 201968.3075 197804.5415 194666.5718 208137.3568 228993.1762 82909.23896 222350.2568 251069.9321 296647.093 284099.0004 184544.333 219842.2693 188790.2327 169954.5504 94550.94939 64964.35683 1070563.805 1320588.111 2483812.87 1451309.593 1414243.094 1422606.094 0 114518.3772 255618.9049 229203.9908 195695.4691 162540.1161 169667.4632 146281.6497 238787.7444 58402.24005 329116.5497 233609.3976 160967.0695 210535.5645 191749.7074 234561.1128 177279.4313 231743.2123 201130.5861 171155.5039 122377.914 93272.60823 171687.4478 228427.9837 189694.6688 216411.4851 186139.7587 169725.7404 221235.7868 231769.9409 197058.1919 211997.3147 128765.6224 198650.08 142278.4871 165877.6916 185853.6307 152776.2728 175977.6147 200880.8266 64447.29602 73455.28824 1845008.543 1832370.712 2256983.314 1635930.485 1361161.687 1305201.659 447539.785 0 248701.5832 260641.9847 213906.5539 258463.886 157260.7562 188049.5575 175727.3068 216957.4506 170671.5249 161525.919 128492.4257 118522.9042 134334.9302 218067.576 182779.4725 136603.0007 154170.541 158181.3739 0 201705.4464 184469.8103 183933.167 154294.518 187489.8899 192563.3827 170492.2896 195672.7258 246746.9973 181027.1462 141175.6265 178860.0283 184310.057 260306.1842 143766.0373 282207.2518 174778.3514 157878.1616 209078.5354 0 0 1030010.985 2349019.597 1760211.756 1850698.73 1322144.059 1436125.545 0 0 174871.3978 134030.2225 164314.8848 159345.9686 150855.8544 139363.2073 133672.6447 113367.2667 116727.2301 119510.2598 171978.6164 89992.38375 124775.9775 189140.5839 143293.171 126836.1807 131039.0483 0 0 214793.2557 143469.7472 200733.5417 139823.4561 203437.208 210847.8028 164750.941 238621.4542 165712.1528 369667.4 222505.0774 154257.8597 264187.3867 175578.8827 230313.9644 236286.8719 36453.50627 94073.10841 1137278.366 1629093.386 2109933.539 0 381.2209_197.5 C10794;C11898;C14976 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 M+Cl;M+Cl;M+Cl Multiple InChIKey=YXHVCZZLWZYHSA-BQYQJAHWSA-N;NA;NA 381.2209 197.5 2;2;2 381.2264_100.1 0 289802.8192 255388.8774 260566.3396 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 36848.17502 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212778.1573 156833.4007 240595.0495 144271.3993 247182.5254 328396.0007 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201800.0523 149507.9824 120286.3405 201587.2261 257849.126 211679.0195 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160865.7594 142220.9741 145550.9228 220487.7547 207946.7742 194080.3561 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175334.6015 131841.6781 190378.0238 0 381.2264_100.1 C15344;C17860;C17994 N-Butyl-1H-pyrazolo34-dpyrimidin-4-amine;NSC4928;Atractyloside C;Istamycin C0 2M-H;M-H2O-H;M+Cl Multiple NA;NA;NA 381.2264 100.1 4;4;4 381.2296_181.9 484695.776 1188020.2 963353.7604 1150468.141 918510.4418 917996.9266 4249362.363 475792.8636 802083.5306 535522.4682 797955.7734 500201.7908 3009838.889 772541.8323 743077.4886 695222.6983 673589.9065 1502872.213 1069370.536 616737.5933 498144.4576 475104.4082 829834.4714 1778885.405 800951.1792 808018.4088 760241.8656 644549.5251 798806.3758 2074460.667 558802.019 2628932.645 1475273.304 496669.0685 1232097.113 904246.8599 1697448.034 1350281.163 852392.5424 1180606.065 918599.102 900862.0038 607108.1433 363298.5382 1150468.736 1112143.728 1182122.809 917238.5546 473732.2577 950274.0118 1272564.235 1281430.402 1181652.09 1172441.106 1807265.562 1872394.283 748871.5837 484415.9278 465510.8137 2174125.184 500169.8553 580756.3729 1124040.623 2400619.969 486835.6655 1062861.84 2057872.952 2274173.851 1557038.216 514646.182 617215.3969 443545.0135 986783.7275 971697.0965 819285.6944 893786.6388 461327.4655 1144062.099 505804.6453 975454.005 780415.238 1615661.225 761706.0171 668744.1548 469938.4555 503808.7698 515703.26 1057740.554 712303.7301 415356.7442 497814.8425 4375137.141 901237.7356 930050.629 1224903.793 1144063.817 1142480.635 1473607.746 1663746.58 1590779.287 1239046.886 1200400.062 863334.3985 618129.0381 657026.7149 627061.8099 577447.8996 1868255.339 543387.7336 1108760.114 457818.9441 668306.5086 609442.8238 817924.4235 597840.014 4595508.417 589753.0119 471788.1051 851467.4199 644397.2978 920837.7213 904993.1764 775556.4704 522884.3677 450243.0979 1073746.364 1056269.556 2298441.583 853758.1716 608170.0885 669651.8366 686924.6112 642750.8603 621050.3586 762385.3999 2248431.634 1478538.038 1915075.073 1104366.751 798966.1229 799707.9433 790462.8938 1548626.106 1072383.424 1465929.669 1175952.042 1113084.268 1218047.826 1196437.872 1180705.822 861871.5894 2069843.484 585173.4237 1036426.01 1108858.348 513138.5959 770825.8239 1067569.366 776999.0108 2091634.332 610398.9714 520563.9775 1760817.034 2325507.439 983335.2353 1321336.977 892459.3427 949489.8757 937603.7168 362895.3736 430321.5928 270624.7755 372810.3234 3880170.433 562228.8085 795943.0635 356185.5861 1878195.371 736599.2955 426873.592 432821.8019 405801.7584 2262348.943 1577660.662 1950099.468 618444.9399 607918.5238 593427.6479 617571.8239 1251794.758 505816.9622 381.2296_181.9 C17770 Sarcostin M-H Unique NA 381.2296 181.9 2 381.2423_186.9 0 0 0 0 199835.3984 202436.605 0 210338.4177 99836.53404 0 141237.1651 267373.1961 357663.8207 7032.253006 58179.47713 70863.82325 0 0 72264.82823 136767.2825 33501.14681 98955.00733 345632.2863 372790.538 192825.3534 174710.0798 0 127978.1198 156848.6217 570426.0161 122212.4531 142324.9168 183549.8449 224610.7167 143251.6243 584735.2629 133637.1598 167734.9746 243382.4164 150449.4204 80255.396 320431.4657 130963.0616 103875.6935 296493.8989 295815.3844 79401.58015 0 0 0 0 0 132050.9769 0 222295.4571 201059.0279 86181.2666 0 61192.22493 209348.0113 0 0 126184.8279 328485.7424 84077.90441 0 261815.4011 637445.6372 72736.97701 0 0 84081.63498 122104.9429 120502.6638 62722.09705 0 71979.33252 595330.5742 177058.9259 378700.5472 333585.7683 244395.6824 0 77304.20995 70307.02053 257624.2773 215424.0895 112258.9559 45857.04597 46393.73908 138296.6264 470474.5604 112056.4878 0 0 0 0 605313.7785 0 0 150272.7168 174965.7232 548248.5267 105861.6203 194750.1696 0 0 214526.7739 210235.328 0 73848.5034 84587.77544 161110.719 117893.8357 79193.00444 0 0 0 78582.32497 0 0 169728.1966 0 0 147383.8027 88479.87681 283227.3096 173835.4534 239959.352 0 76290.21588 135357.6197 0 235324.8638 0 0 135685.1787 0 111896.4284 145893.3989 147591.9203 146100.109 0 0 504865.5514 0 0 78473.22021 0 0 442644.0898 158169.1469 0 125342.856 0 114904.21 199595.6142 504907.7019 0 314452.5654 0 0 165165.5415 675757.6182 0 322725.1208 126723.1022 102955.9546 0 83442.55249 327891.224 59488.42302 90401.03027 0 285464.0503 139506.1469 197445.3842 175782.9912 319327.1057 0 52139.12951 156306.019 73900.15575 257274.0186 155811.3657 90027.80993 0 0 0 0 0 381.2423_186.9 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 M-H;M-H Multiple NA;NA 381.2423 186.9 3;3 381.2462_287.9 5134196.25 2979937.738 2627447.751 2161058.069 670390.2547 812057.0576 619713.0508 733997.2949 717402.4747 651270.0037 737732.9696 809531.3839 793690.8406 747796.3108 633709.3204 720095.2796 579533.7778 674230.1435 629755.2576 665104.9722 671225.1822 748242.0751 729761.4411 662086.6501 1128728.487 1108858.575 578262.0742 568571.6204 655558.5719 650674.5987 650459.3686 733296.4612 833990.3606 770489.4779 560788.8433 588500.0773 748609.0107 711144.5272 742994.4457 742107.5326 665358.5842 937549.2976 785203.3429 707241.4783 1131988.032 1083301.585 3097655.703 2306465.405 1043637.309 759963.3964 1681768.53 1982769.868 533501.5641 497162.6187 664242.4051 773675.6893 523477.366 399248.8179 699572.7822 301301.9492 594677.0222 859624.1079 751355.4308 1481439.055 1214564.219 567585.1813 811875.2161 374270.7336 806025.8296 848180.0604 421970.282 1004721.547 914379.243 848621.309 673710.1339 0 1426747.989 817304.538 1260355.651 934237.4994 578556.4623 601743.201 1667432.34 841849.6405 956776.0572 919759.2215 977862.2146 1036418.598 1194578.858 1381901.315 640520.8979 1494527.193 864900.4911 2011955.831 3578295.568 3649613.545 1094703.206 948085.8985 1609660.237 1557002.696 338388.5896 270619.7953 0 296537.4489 1114685.188 1000714.776 1452951.833 786718.8496 1180558.164 1061815.983 1164846.857 326494.0192 1152295.585 548537.4205 619574.118 1372139.919 1022058.417 1130843.907 741449.877 881181.7383 658320.5132 661842.1419 368109.7515 1442579.276 942401.8366 739824.4056 959289.5079 1420771.094 1406828.741 0 1190576.591 699928.1046 1151406.528 1383856.067 618100.6105 1054314.46 412055.8236 1143533.914 563796.2283 1900084.02 1360318.617 2020794.27 2219893.49 3827831.073 1165968.609 1005720.394 1816124.095 1623653.599 166938.4687 333293.2347 404293.9485 0 765568.311 1138159.296 741937.5527 1189862.038 634506.5618 468736.4949 735224.9171 1109308.751 1008551.001 697752.9632 1049810.022 578615.1357 849012.7481 899140.5341 536521.571 785853.2222 636208.4093 539385.3525 756123.5549 967662.497 938894.2658 1259057.234 255102.7958 724894.1967 1292957.34 598047.0496 1827577.562 1398947.939 1561485.988 596195.9173 1212250.621 740271.5751 954305.4406 1310401.277 1157801.453 3068188.329 3064104.973 1751046.258 2696679.244 381.2462_287.9 C01120 Sphinganine 1-phosphate;Dihydrosphingosine 1-phosphate M_[-0] Unique InChIKey=YHEDRJPUIRMZMP-ZWKOTPCHSA-N 381.2462 287.9 2 381.2565_266.3 4106062.834 513121.3497 1314143.245 299210.5408 192840.7469 601897.9311 2561237.156 2923757.255 3202475.916 3750343.173 3511799.943 3331478.851 3581053.343 2932967.466 3649707.27 3756383.732 3243117.006 3246014.505 3652614.105 3812496.257 3210168.915 3721589.411 3543706.1 3403168.9 2230112.573 1924986.553 3745159.812 3232241.624 3341967.221 2558306.84 3527989.387 3676189.033 3818137.356 3800482.471 3569711.453 2129618.688 3309866.426 4148197.089 4386989.275 4158565.791 3698869.136 4163667.676 3792285.62 3199874.051 1737750.164 1854263.186 2205736.745 900289.4294 681998.4232 261815.9887 831459.3769 641261.953 440131.2665 333876.0834 2390758.046 2808531.919 2948837.781 3037412.341 3223707.737 3217895.742 2962567.58 2570580.394 3035630.629 3870267.077 4072537.215 3712561.169 3959392.24 4452938.327 3791992.421 3825093.887 3788369.98 3514575.184 1517714.232 1432065.121 3570229.945 4506482.993 3313676.608 3926555.526 3596989.254 3270451.3 3960710.061 3965564.27 3303365.824 3992770.985 3207910.044 3991386.565 3452199.769 3763425.353 3291291.791 3501249.931 3431339.496 3590319.704 1537561.989 1392648.535 1073601.09 1466851.036 1339611.282 0 753711.8599 1031003.216 120489.9075 149184.2501 2151875.28 3122530.404 3797467.493 3598408.686 3424473.264 3867914.382 3252504.998 4043321.006 3383457.058 2780760.671 3112901.298 3169949.593 3130482.741 3809860.471 3713322.362 2904915.651 3194032.543 3359759.317 1772949.947 991064.8542 3527084.337 3733189.129 3845320.041 3558654.41 3351612.524 3540923.699 4625452.806 4027004.826 3791340.083 3530777.525 3839136.701 3423653.954 3902123.876 3197196.81 3456954.504 3600073.973 3988598.78 3663267.087 1293342.178 1207118.772 1391206.666 1432253.984 1667598.707 1016661.037 876179.3743 1135344.384 460953.8063 520932.9798 2039963.728 2528996.785 2680519.358 3060819.755 3291003.577 3409091.872 2978410.336 3086458.053 3155820.137 3452289.754 3043055.419 3070111.622 3516210.326 3622899.298 3023853.586 3275423.912 3261665.127 1501780.739 1529012.499 3973574.285 3555732.642 3022812.15 2956515.599 3476036.872 4031409.89 4759804.158 3438856.346 3055673.656 6371543.63 3455886.568 3595437.43 3683205.769 3766433.047 4762564.674 4365935.899 1592296.916 1700321.968 2517967.4 2004508.044 1220841.616 0 381.2565_266.3 C07904;C10802;C10935;C10938 Phendimetrazine;5-(Heptadec-12-enyl)resorcinol;NN-Diethyl-m-toluamide;Diethyltoluamide;DEET;NN-Diethylphenylacetamide;DEPA 2M-H;M+Cl;2M-H;2M-H Multiple InChIKey=MFOCDFTXLCYLKU-UHFFFAOYSA-N;InChIKey=HUHFXXDYKXJMCS-VOTSOKGWSA-N;NA;InChIKey=UXDAWVUDZLBBAM-UHFFFAOYSA-N 381.2565 266.3 4;4;4;4 381.2658_261.8 0 0 0 0 0 0 0 652908.1344 186773.8002 187885.2326 280959.6783 247998.328 0 176925.1037 200238.8024 209196.67 199252.6819 182813.1709 270749.374 272467.3524 186317.1281 269811.2405 217529.5701 0 734242.6065 0 0 271887.1878 266578.6029 209807.0822 180352.8731 311953.3361 924274.1199 332712.3551 0 213200.5102 328146.0896 363062.8513 741983.2884 354344.2362 259038.5109 380425.0308 335603.3983 276724.7729 0 0 0 0 0 0 0 0 0 0 0 0 814757.0232 281143.7272 364961.9335 384982.0753 213918.4966 0 0 0 273536.1993 228301.0068 0 246540.8108 291308.5097 278108.9029 0 158867.2 0 0 289629.7735 247059.1051 171079.7594 145243.5533 202437.9309 619979.1173 210949.5875 585161.0321 0 271845.4975 167447.7106 241144.588 153061.002 0 0 221054.9624 196111.9691 205203.2169 0 0 0 0 0 0 0 0 0 0 391358.641 91799.22171 161170.2597 0 0 577307.6824 413490.6168 0 156528.1434 0 268640.8802 528022.415 364552.5788 0 0 688794.3406 301428.626 0 0 950671.0558 0 151814.0946 460344.8976 161374.2586 345221.4011 282930.19 171489.457 0 1107644.01 169051.6196 0 0 0 0 0 0 0 374417.2188 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277151.6594 86615.88844 0 0 0 0 1191627.915 0 0 0 292019.3812 0 0 0 150080.0391 0 0 565096.5899 277598.6326 0 0 0 0 0 0 147753.2825 140357.8038 196652.2313 297704.1095 0 0 0 0 0 0 0 381.2658_261.8 - - - - - 381.2658 261.8 4 381.4856_20 71909.83249 0 0 0 1320397.094 1077597.463 114872.8042 1414829.138 230905.2703 1503751.02 159788.5975 1078058.583 1563935.711 140659.7201 140030.2686 128183.2103 1034173.072 125542.1406 146474.3114 134056.5982 153206.9648 454778.9768 117019.6246 277849.0971 32632.39009 31933.24831 178651.2489 168571.3704 171071.5671 177353.2478 151718.2479 1057394.429 110885.9798 161707.9917 140654.0493 93601.88164 284035.5693 397718.8593 127479.7408 133307.4644 133457.8881 149711.7035 133492.211 123356.5204 1473453.483 820216.2853 0 0 0 1060801.821 79665.25506 72306.03823 155940.2667 159187.6002 243861.6152 221287.3394 275894.7981 290584.1469 250574.4193 197127.4496 217651.7219 229117.4898 323140.8587 282936.7467 272013.8977 289950.5799 284832.6001 240125.17 2704356.854 254888.2005 231475.7937 366823.0447 218056.9721 250672.8233 277501.741 354049.424 293026.3123 224119.7277 247764.8141 257392.8986 386083.0916 305377.7166 301624.7899 335127.247 254186.284 145507.4988 284242.6605 294859.1482 254406.36 305904.6388 289839.0877 532631.4376 278497.4155 263763.9546 295849.0057 2351692.266 1663278.893 215556.005 153276.6754 2736066.304 195066.4965 204993.7938 1384364.124 213091.4718 487796.2611 246683.6243 255074.7978 263929.1399 276436.5035 2763316.83 230561.0593 186513.9393 639976.9133 202260.6332 234589.9521 231832.4414 245890.1762 241296.3112 237995.0697 219633.3387 238982.0228 219339.8432 213832.8523 227837.2243 223561.9819 247208.186 224889.3172 244282.5566 1210068.728 200719.0695 274041.9118 248057.3283 446934.3313 250559.4227 257098.1812 240925.3619 242839.6882 251676.9334 237538.3772 242403.7191 507873.3735 620776.9198 693243.6257 140168.3325 538816.0362 2918635.611 578647.1044 1404407.885 208142.6681 212259.3021 284449.3169 204430.6101 217566.4608 246188.415 240334.5092 259216.6881 256206.2044 1038245.995 476326.3077 843124.3812 324804.3949 317937.1509 306321.3076 281482.708 253374.1729 238163.1304 240142.979 589381.0228 226255.3512 254741.8842 265959.9015 254245.34 225903.9312 767666.5404 251432.7147 186089.2721 257979.7573 234587.7591 315654.8195 244024.2079 269998.0671 282762.2479 274094.4511 1186122.084 319135.2694 271117.2954 268714.3084 326401.1831 178236.5334 117850.939 224861.9056 381.4856_20 - - - - - 381.4856 20 4 381.7579_31.6 2034311.879 590053.0008 1043991.105 663572.6971 4284711.307 4359663.574 2498451.633 3030372.015 2725711.475 1269992.616 1881894.783 1451831.882 2265004.093 2050264.018 2712311.433 2414513.879 2850583.211 2817836.728 2923427.619 1969251.73 2088353.357 1462572.063 2208442.731 1830698.533 3008419.302 4306706.481 2549675.995 2407451.176 2069238.845 1320826.037 2532001.082 2145929.993 1950679.85 1818137.476 2089229.24 2855040.521 1931384.363 1328069.714 2685478.258 2041361.697 1765405.577 1645357.2 3445204.041 1370151.042 8360943.567 5693950.976 9627722.681 634609.9932 2731427.116 0 0 4645182.076 4210824.253 3198009.753 1980408.248 4571658.84 1684660.032 3347334.463 3208615.249 3156015.569 3499587.776 2747355.313 0 1262943.804 2286558.965 2048325.362 3672718.23 2007135.328 3462326.78 2318537.624 4561738.941 3326910.285 2645963.082 1486572.971 3578435.289 1565269.496 3336218.404 3218433.931 1504613.218 2533779.138 4490137.724 3055551.634 2309067.892 1547166.616 4003160.09 1956247.961 4409872.044 2474636.653 3451787.272 2831867.665 2128046.927 2879167.113 1443800.081 0 2712651.603 0 5298525.631 3543067.05 890277.6008 11004412.32 2773748.355 2745156.939 2014243.725 3183324.738 1735877.102 2109162.932 2625159.593 3050826.461 3295003.851 1599045.785 2036618.226 3008167.068 1017611.363 2554589.601 2774598.504 3294730.068 2679212.127 3166668.647 2284731.75 1821253.176 2546189.074 2464761.162 2550208.451 2120973.868 2586196.102 2199617.43 2959440.153 2536863.069 1007827.049 1752777.855 1686347.831 3253092.374 1942035.154 3388519.33 1824867.735 1980396.324 3373862.325 3233726.947 1227970.153 2161483.199 933127.2171 1316796.201 323056.7513 7228708.515 4262081.338 5968819.275 1545570.402 6916793.942 3100925.521 2704595.187 1574011.447 3713073.411 3036795.126 2759623.446 1693183.82 2006548.123 1598309.856 2523024.866 1608984.586 1990786.098 1830510.362 1526121.445 2976160.345 2633353.971 3085643.655 2316365.813 2328735.115 2639556.666 2219751.946 1804330.984 1962914.533 1316691.192 2751559.466 2349322.585 4399473.201 1594115.179 2013940.179 1718862.759 3536977.495 1981735.556 3706734.125 2388223.779 1938059.617 2227561.531 2506099.128 1313257.909 1492863.158 3194985.005 0 2742429.296 2737419.244 381.7579_31.6 - - - - - 381.7579 31.6 4 381.87_154.7 462023.7487 142614.1369 106070.946 183708.3475 420992.2318 205878.4058 846425.9259 804732.8096 649436.0035 444861.9523 349971.4265 235149.7307 475215.3463 464188.7911 646086.7133 399216.7218 461703.0464 925742.4937 641646.6132 539997.5261 537888.2449 372875.4229 811231.8552 595266.5403 495019.019 131121.5987 746605.204 444987.3397 585425.4385 459265.8289 607638.5986 717272.391 300593.2084 620411.8364 543509.5787 391434.5654 470478.6567 350483.8269 319543.5837 293358.1147 263086.4034 245138.8258 290463.3539 285427.0608 296435.5313 245999.9599 153777.2317 96354.62875 296642.6013 338370.845 199836.4544 245004.5527 760674.6915 660356.7161 571677.5412 506679.1667 649851.5709 855016.9583 618103.884 539679.3033 945434.2828 808735.3341 287251.7424 637568.6273 80662.04233 407038.2735 485803.6828 230185.9054 435127.8861 546658.1307 299954.6601 589862.3854 778446.5766 803851.8019 489808.5331 263999.7608 448000.5319 518026.3948 473664.3904 394750.45 347698.721 386131.0705 448189.3219 459718.3253 506913.7055 458527.0265 517965.3964 279796.5175 656863.3375 514668.1277 566399.6542 284028.5868 440865.8535 380955.9659 168263.6805 87520.3979 221909.032 264505.5637 256918.2353 257647.3966 739115.0335 901125.7623 478639.1728 501776.2711 526748.8303 622057.0987 474157.6665 535469.1944 405484.4451 264375.935 322077.3043 599168.3204 423478.1205 462899.416 206912.7584 419549.1564 611850.0558 518872.673 307246.9737 628096.5797 732155.7965 1031427.899 591029.26 425462.6545 190808.826 212333.2625 436224.2651 478402.1954 369328.982 256047.2926 502862.7214 571757.1217 510961.2729 640042.2673 364673.6922 415606.8243 327379.9273 316301.1316 240841.4439 673716.5565 825086.1889 483826.7504 92413.36969 311465.1718 259767.6356 248208.9178 169306.2626 226874.6871 737613.6069 789186.2473 346295.0461 747062.8893 836738.0442 761977.6804 491488.4861 516015.3138 360591.3002 413445.4984 818292.0847 681537.5088 316746.1357 607930.9001 175763.4781 503381.5544 355364.0977 409869.4931 549229.1972 622933.5997 711434.8759 371671.3031 340442.4222 428877.1492 331619.6204 349540.2471 245800.4364 185414.3499 553943.7765 491584.5146 490433.5839 370777.39 109582.8438 311401.0158 114792.041 331227.386 176162.7734 408447.4229 264110.8261 0 0 0 382094.64 381.87_154.7 - - - - - 381.87 154.7 4 381.8777_149.5 0 0 0 0 0 312064.5455 571404.4633 416027.9281 309361.6337 273204.4146 338380.8937 0 259883.1898 337913.1281 465902.6212 312117.2418 482706.253 513575.7021 389082.9878 353567.0216 315498.0202 310523.0064 506855.5497 459131.4833 343527.1707 334984.2038 485292.8222 251842.207 318948.2619 182422.9879 342802.5959 456699.2392 249983.4632 371910.1394 302054.9779 202731.6109 354501.5262 237664.8377 254464.7055 234733.0048 394337.9082 164257.8058 156688.3525 297492.2958 0 0 0 0 0 0 0 0 398246.3126 399205.2811 466405.1552 617689.4723 223017.8406 439057.5831 415020.9898 419555.6472 350399.6972 483072.2029 415683.5734 0 23892.72585 210234.8255 252379.0203 308757.7731 177583.3527 292795.3264 270320.4911 433616.9639 493555.5682 497227.2509 230471.098 333211.9557 333565.8723 182569.375 387960.1064 205730.8732 316451.4998 378717.5502 202900.1868 198475.098 170278.4494 367308.8304 324007.8616 448451.4024 332582.6629 318052.6896 424746.424 206972.0053 399306.7696 255697.7561 0 0 0 0 0 0 428193.0004 455338.4719 395623.932 369936.777 540934.0818 253785.803 463323.6302 393430.2445 320711.347 221368.8544 245317.175 220174.4883 370468.8197 313847.5073 578572.8051 213724.836 243270.7122 231003.2319 192937.1424 393326.6976 437164.3014 485352.38 284573.4886 376967.4214 280566.4129 275583.3609 213806.5439 296175.2567 238392.3367 245365.3713 342786.2223 202402.0796 0 180967.5006 332471.8243 198599.8385 253341.8693 353301.8779 143862.7026 0 0 0 0 0 0 0 0 0 0 242143.2127 249967.1568 271994.6109 351713.8218 278316.3704 0 265721.8757 0 0 0 0 236669.6764 0 0 0 331386.7463 0 0 372791.5964 429531.5761 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 381.8777_149.5 C18754 Captafol M+Cl Unique InChIKey=JHRWWRDRBPCWTF-UHFFFAOYNA-N 381.8777 149.5 4 381.9666_29.4 1368686.267 10233029.16 11383486.51 8376191.709 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 0 0 0 11634133.85 6410391.73 7524650.271 8907780.768 10480776.37 7976642.58 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 16126392.25 9675113.788 8334508.659 11058945.5 10261547.88 9015108.24 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 14787145.02 8716859.915 8760438.738 9805487.802 8684429.97 9185396.975 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 12323047.66 9675802.324 11274425.98 2339502.994 381.9666_29.4 - - - - - 381.9666 29.4 4 381.9764_36.3 2377812.65 2105851.158 1863806.105 3229537.737 0 0 0 4043809.325 3196708.797 1498967.599 0 0 403331.3911 2999992.003 0 10599823.64 6924908.152 0 0 3439224.673 0 0 0 0 0 0 0 0 0 0 568080.8927 0 0 0 0 0 2139557.867 4257030.54 0 1297631.253 2248997.071 0 0 0 0 0 2427637.229 2037906.219 2332081.475 5894718.669 2934606.891 2708044.336 0 0 0 0 0 3259363.091 0 0 0 0 0 0 0 0 0 0 0 0 3082632.938 0 0 3877716.413 0 0 0 1633227.743 3849924.945 2147265.416 525549.6847 0 3906944.155 6837201.65 6959153.518 867566.6 0 0 0 0 0 2330415.241 0 0 2361341.34 2601312.281 3504047.636 2837647.893 3494792.557 3454755.058 0 0 0 0 7280975.669 0 0 0 1395812.937 0 1511548.147 0 0 0 2511928.368 2706337.523 0 0 0 0 0 0 0 2174367.226 3187639.798 0 0 2368736.691 488172.0236 0 0 0 0 2958289.427 0 0 0 675738.1102 0 0 0 0 3087166.135 2939618.506 2873560.005 2473681.184 3969314.404 3401410.735 0 0 0 238170.1337 0 0 0 0 0 0 0 0 1844883.994 0 9400866.182 0 0 0 0 0 0 0 0 0 0 0 0 2998888.875 0 0 3033115.272 0 0 2946622.476 0 0 0 0 0 3589714.779 1964084.774 2384578.504 3910004.5 381.9764_36.3 - - - - - 381.9764 36.3 4 382.0984_20.9 0 0 0 0 12637081.84 12342788.77 2155325.091 30867.79848 6680733.908 4224942.983 3481031.538 5218043.262 8159508.293 501806.1543 0 4553362.511 3135340.058 0 1203057.121 0 732491.4315 1366457.964 993547.2244 3522976.609 12158849.09 12000038.87 3523204.676 6761647.851 382991.6409 8256991.819 1279458.461 4600205.141 5033128.68 215552.7108 2525729.445 7981433.793 8847495.043 561867.0461 0 4455301.015 0 1128066.933 608903.3306 670246.4841 14745984.1 11007152.12 0 0 0 0 0 0 1359674.481 2169460.967 1635034.058 716434.1057 1176548.254 941951.7004 1265876.513 5319444.565 765513.0068 1033140.14 11445012.89 1165833.808 1146548.573 942527.994 896534.9282 1490859.017 2584512.141 2365750.202 802109.5748 7150208.549 1511489.12 1036325.962 5548701.201 2002791.247 5266040.989 930296.1755 1147651.716 6573548.491 1490292.063 1378922.908 7360783.713 13415425.62 1021296.73 10956057.69 8065781.449 2773143.647 2993242.764 8755846.094 1006332.323 4756981.437 14488946.93 15609112.85 0 0 0 0 0 0 770831.9456 700884.1216 8707693.608 709957.6358 7431703.148 704789.7303 1519111.083 843422.6497 1279129.626 9962816.022 12108767.33 831457.5949 8485315.667 1971297.423 1228883.821 775055.7187 1316067.782 1535192.849 1031962.919 2525773.411 725950.9027 939187.5529 1241405.34 1065348.599 10277824.28 2842047.417 990060.6207 1580983.92 9028351.55 10036829.18 4937690.319 4965684.472 8773905.914 1108517.512 13546092.19 956173.3028 1165171.934 952462.3917 1102594.128 1498631.568 11046750.43 12778240.11 0 0 0 0 0 0 307784.4508 185502.9052 2271962.78 0 178770.7965 280669.4939 5031631.753 1118457.535 1370864.316 1728962.408 890755.5806 7637830.497 8052107.656 6747810.103 7618604.084 3257561.443 1394356.751 10324935.78 550600.0092 176467.2509 142645.4989 3890303.28 2234018.005 1078620.895 84821.0413 9843502.299 2101253.04 12367410.24 7642481.998 735434.7869 5929628.179 2563560.924 4461845.946 7838330.006 1544691.637 1194075.739 12742509.8 12494981.46 11487868.38 0 0 0 0 382.0984_20.9 C18486 Pyriminobac-methyl M+Na-2H Unique InChIKey=USSIUIGPBLPCDF-KEBDBYFISA-N 382.0984 20.9 4 382.2145_224.1 0 0 0 0 128773.9418 76045.21957 126223.0221 0 115432.0486 0 296866.9383 193201.7983 307567.6081 0 0 0 95091.29735 171839.2061 130486.5101 143892.1283 186196.2156 274648.3822 104026.8818 87698.56148 361129.238 0 208140.0178 43979.71604 0 337880.8353 149595.6724 101730.2214 285273.4786 0 169478.5006 0 132052.4149 94096.35538 0 0 122128.9335 257182.9396 137876.364 80133.86427 269253.2157 135182.9436 0 0 0 0 0 0 118562.6124 0 107946.9297 122209.4517 296974.0226 0 153411.7872 162406.5583 0 0 201554.4201 0 0 197532.4359 146641.7635 0 0 0 168023.09 94007.06628 122814.3759 96043.3946 119862.0748 120575.8418 0 172404.9812 0 168044.7376 94393.33737 109264.5326 65789.08006 149309.6221 120903.4587 205201.5013 0 163033.9767 268725.0767 106522.7818 0 163557.3898 128263.2896 149673.399 0 0 0 0 0 0 0 86536.35808 0 0 0 0 0 123508.126 0 135451.7998 0 191175.7313 0 173727.4867 0 287026.9049 105278.3082 0 219155.5167 0 124644.7387 155577.4311 236266.717 0 0 121035.9813 140378.3372 104753.2875 0 0 0 112240.9727 208685.2567 0 301230.9156 194188.7033 233974.5238 93909.02022 213207.6328 216301.3398 0 145887.7717 0 0 0 0 0 0 0 0 0 107413.3744 0 0 60763.62441 0 0 84463.00294 0 105826.3858 0 180931.6746 187608.0664 142253.2541 219867.1329 0 159712.8755 138481.4442 116490.1587 0 116441.9641 190989.3766 212958.0065 109982.1047 181665.7152 197709.9811 0 138121.4265 113391.9746 92594.70648 0 128577.5255 121384.312 110628.2691 126866.1372 145267.4066 219296.2124 0 0 0 0 382.2145_224.1 C05372;C11292;C17547 Tautomycin;N-Acetylleucyl-leucyl-methioninal;Akeboside Std;Akebia saponin C;Cauloside C M-2H;M-H2O-H;M-2H Multiple NA;NA;NA 382.2145 224.1 4;4;4 382.2217_182.7 0 3310641.317 2398292.864 2223679.889 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 491434.5925 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1672914.968 1828464.722 2764536.942 1860810.562 1961251.99 1964336.271 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2059075.471 2463932.805 2751813.286 2221834.525 1865740.007 1797161.234 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1197659.682 1542675.832 2441827.305 3160616.751 2581427.234 2561858.298 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 486716.2451 0 0 0 0 348611.3508 0 0 0 1748026.728 2065065.262 2640475.817 0 382.2217_182.7 - - - - - 382.2217 182.7 4 382.233_183.3 119288.248 0 0 222057.25 193771.4719 318036.5997 817401.5529 72236.34804 127154.8074 74807.79683 157771.8231 89977.25174 580146.7941 124763.1602 102261.3185 107628.4132 115116.6598 288544.3749 185685.472 77632.93399 80181.23371 88115.97185 150649.8391 351314.1723 157099.5489 155815.5686 115228.2827 125568.6208 219584.8982 427150.5065 101069.7759 514240.4571 349305.2774 0 220692.248 171460.2136 314376.1936 264662.7855 128681.0601 235142.972 288317.958 163404.3392 95190.38929 71359.22049 293623.2161 228152.2717 0 105099.6158 0 100746.124 230165.0041 196612.1406 204801.2463 252836.6109 311145.1513 328249.5471 85682.191 0 43176.63804 433360.9374 0 80697.62328 167388.2196 490057.5184 0 154658.4937 374175.4038 409549.7846 358566.984 43753.07331 85870.2479 0 151858.2326 304702.4613 113284.4619 123123.6836 0 188563.5476 0 146037.8565 107167.9188 337029.4724 242717.2722 93532.12808 75785.43173 66945.849 0 155209.3399 96035.91945 0 0 848240.8022 219647.7479 205731.5374 235288.5704 223085.7672 169436.8588 247564.8672 284164.6266 249107.3887 296816.4 201797.4589 134498.2303 0 0 0 0 329919.2611 0 225797.7009 59707.41763 163937.3607 116056.2915 258884.3046 0 874134.4157 73526.82378 0 230234.0471 0 146533.3822 223415.9857 87658.21798 0 0 201586.4993 181757.4523 378110.5765 136870.2685 0 107925.2481 108169.1098 73453.08467 114168.2993 108980.6271 461647.1186 363374.7538 323106.6188 154496.432 133369.4993 130996.2999 124021.8574 293542.4609 261456.4641 296996.006 149724.1936 113506.2265 84326.99619 277159.2861 169886.9522 134781.6347 320180.5784 0 146604.8166 277893.9925 0 109589.4709 237929.9258 0 343410.979 0 0 285237.5837 356946.4503 139022.3416 264408.5201 107474.4125 115294.0351 119262.6993 0 0 0 0 755072.2191 126022.6226 72922.03439 0 308650.2721 126987.0115 0 0 0 345305.0353 225294.7823 270024.7181 88083.51221 76452.16642 235675.8079 400144.1276 131498.3723 0 382.233_183.3 C17770 Sarcostin M_[-0] Unique NA 382.233 183.3 2 382.2603_261.6 0 0 0 0 0 0 550559.1598 719080.7274 920536.8437 926347.9722 779226.6299 812276.302 740185.9128 588934.5908 885638.8336 1071116.516 832444.8804 664499.5083 923206.0868 942135.4978 616198.5889 930658.4468 777413.0024 843224.8274 0 0 899040.0074 957498.976 780951.7453 407990.1091 946903.5735 1076917.81 1000170.419 1115738.115 1056529.398 305673.1745 903095.3593 1190243.203 1411281.867 1076385.581 1054506.35 1169825.865 1033856.452 923869.0588 0 0 0 0 0 0 0 0 0 0 482930.4124 582090.1357 622392.0804 659928.2776 698430.9627 661031.3716 584592.6539 580591.6721 608391.5339 755303.2245 826905.5617 761415.5582 835571.1156 995038.4807 868598.5241 822092.8246 823721.3266 743076.718 281272.5235 309629.8432 769889.0755 861685.994 677961.8558 797719.1482 705869.1635 664586.8075 806537.5958 805610.2507 573158.4627 811955.3403 653077.4829 847627.1272 628583.2254 710982.434 687906.7781 747650.6572 754386.6502 703249.742 278846.1895 303824.6104 0 0 0 0 0 3577331.058 0 0 430888.3749 631944.2165 742604.4879 738964.1672 630765.5616 789022.7736 586408.0492 736958.155 688021.6343 528508.5337 612134.3938 616549.1189 610679.3505 748808.5056 709510.7108 526361.4859 632922.9417 608190.8208 269235.2007 472345.0996 724542.1122 629272.0305 719303.1294 625384.7684 614383.9896 644576.7206 829310.6591 729976.6333 665753.5039 620670.1489 727263.8931 613273.0111 772522.122 603511.8477 645318.5783 610364.9908 792516.3758 653630.3812 297949.8991 584917.3595 1851823.723 0 0 0 0 0 0 0 279489.8489 397658.7738 524068.5705 646561.727 641725.8754 676770.5188 428678.6345 625133.0504 531114.2911 742541.7451 612176.5179 555217.1443 627847.7805 475769.4149 595396.7945 692763.2702 585328.3727 1428056.041 400297.0988 856831.3506 752603.7018 550391.2841 498098.4955 752767.6788 868075.2347 1220275.458 898195.279 565762.8038 1563680.874 713494.31 715805.2687 626049.3232 841953.5251 1146982.449 1046731.389 32419.14745 52451.3749 0 0 0 0 382.2603_261.6 C19914 Myriocin;Thermozymocidin;ISP-1 M-H2O-H Unique NA 382.2603 261.6 4 382.2942_180.7 216815.5261 292759.2958 271232.0932 295294.2753 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 44727.05667 0 0 0 0 0 0 0 0 250897.6212 241194.5501 297138.0076 334991.948 542698.999 566310.9608 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 434983.5578 418098.2878 268703.0337 242771.8754 300919.7873 334118.511 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257952.124 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321541.256 335701.0017 376714.4579 410983.3248 311633.1682 445384.2014 341772.3943 320296.3681 397422.0932 433317.6768 372636.8845 457548.55 397923.8351 359277.6118 417791.5523 378534.1927 368331.5813 480612.8996 302176.8585 321875.2247 412972.4107 451625.997 340228.2494 422219.3983 418178.1144 346715.6565 319637.3717 458364.275 1434687.229 572404.0567 365002.9393 275152.364 346514.5499 313992.5919 300711.3168 290078.9303 360745.0185 307157.9931 383687.5223 363846.0327 382619.7219 384994.902 374251.3426 2197417.9 365348.7253 289261.8602 360056.3548 314396.7341 334862.6843 368098.3114 406128.9033 330998.3279 380241.8384 342226.4525 316970.6063 349415.8584 308976.633 368725.1373 329680.135 352080.6287 337385.1939 389647.9439 329398.6547 258775.1434 414136.393 349897.7202 393872.8519 391580.1221 458089.5604 367842.1745 363039.0999 395992.5709 391789.6272 397058.6818 368552.8025 318529.3922 834598.3674 247046.2339 2823773.091 725783.9075 1406304.524 3407476.427 259018.5231 220671.1429 387611.022 211059.6001 293498.6444 311338.6589 347563.9062 372821.2399 390017.2452 348242.6256 317666.6094 411254.0608 592946.3417 450203.2638 440052.3768 444712.632 341647.1389 314088.2469 316828.2227 227426.8308 255656.9662 632501.1056 817161.9162 309935.2957 239624.5562 302997.5123 345441.7732 386325.6737 386739.527 337070.7224 472159.6502 384686.8146 434781.2207 471726.8397 387568.8356 283985.3585 496729.9874 367152.7846 394674.8304 236442.6918 1441394.211 155469.7562 329762.34 382.4839_20.1 - - - - - 382.4839 20.1 4 382.7192_27.3 43271929.3 10740703.8 15436217.92 15157908.52 32705151.89 36943758.41 55452631.63 67319911.91 41229812.38 59941404.33 55090747.8 48684980.89 54183287.8 55803704.57 52022137.52 63040171.27 55754979.94 53287324.69 61297653.59 54914597.84 59421489.36 56564267.28 48552389.96 55935097.85 44257703.61 44548216.53 55881439.35 60081870.77 62975542.5 49776565.33 59127665.18 60042492.02 57307244.36 59377400.74 62376019.87 41771595.22 57853296.29 51506847.5 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0 1088416.035 1038349.115 612173.9511 642863.1897 971121.3233 875265.6567 861327.3642 1043774.297 694851.6743 197218.9296 338908.2267 869691.2045 1005704.546 0 772191.1002 945516.9324 905711.9459 1030434.731 779402.9899 883051.7717 832673.1353 584816.6188 463126.1712 1234483.362 793424.0499 980489.2856 710481.1414 1067550.392 946580.9682 938325.6316 436684.2226 710531.7901 450160.0878 927361.2038 982156.1652 853521.278 1038098.342 1203266.017 1080854.133 886679.5408 723938.4766 1017249.581 0 0 38683.35983 0 0 0 993649.4115 625779.1257 914614.712 1089576.232 1020397.75 985229.7942 1076053.229 920992.8597 1228994.1 1098283.4 794770.2716 1121831.683 1142763.972 1139616.225 984355.2915 1078730.202 551105.958 767220.2573 1008357.588 1033059.255 1239492.757 918820.1857 666449.5706 644307.2545 729028.2445 688701.1272 873197.5009 670264.3213 566519.285 843952.2345 521464.7667 784078.5656 895799.899 717162.0577 1033558.64 724671.9148 545354.3543 822104.1166 901326.0856 0 0 0 0 382.8709_113.7 - 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0 0 0 0 0 0 0 351827.725 295742.4998 168605.3947 0 1071202.055 466801.3971 0 0 0 0 0 0 0 298487.2034 0 0 222773.189 0 0 205577.7994 232616.1 0 0 0 282654.066 0 339324.1745 0 304652.6869 203722.4511 979621.6337 172308.0711 538986.8039 399422.1919 382.954_63.7 - - - - - 382.954 63.7 4 383.0231_44.2 0 0 0 0 1534095.237 1523327.812 288086.9161 0 1019965.132 579755.5743 1254004.201 1436229.525 1110758.165 0 588927.1054 701128.8261 1669802.245 0 847890.221 0 1172145.863 707879.0595 434182.0177 1442536.642 1047293.862 1959726.6 612062.9179 1123654.011 1035844.373 790396.6498 1017584.105 1342438.735 824050.9424 0 542701.1016 348480.2434 509440.7838 741955.2064 889257.0143 1354324.722 1413114.552 819956.4485 0 0 1745090.298 1237836.026 0 0 0 0 0 0 0 0 0 0 0 1205139.442 0 0 518876.2538 826171.995 1671791.723 967583.334 0 1250666.099 0 1111071.415 721180.321 0 689401.1108 985600.8683 0 0 397617.6908 1001076.825 1021329.208 0 1396908.412 1261450.611 0 0 0 1217261.544 0 0 1694346.547 1217422.813 966727.1819 1097921.22 0 471501.7161 0 0 0 0 0 0 0 0 0 0 1070668.833 0 1219223.939 1793265.416 1856206.01 871198.6747 0 678065.3275 0 0 835614.2327 0 1163079.666 947155.6513 686042.7587 743184.6794 2044898.45 0 0 0 1623207.291 90346.79599 187895.1188 1200547.758 750846.5805 833239.7582 1930146.589 0 1041090.355 809801.0122 1024545.277 858720.7701 0 1477356.826 352816.0936 1065070.982 803805.2597 1186436.04 0 894941.378 0 0 0 472758.4047 0 574621.3337 0 0 1434639.659 0 893043.849 0 0 1452665.545 0 764167.7784 0 1129299.643 1873528.816 2039463.16 1060597.14 759388.6436 762694.3009 0 493963.0763 0 0 1182742.575 428789.0388 1146088.669 1302433.072 952078.7035 360000.5435 231088.9342 705047.1152 2429756.836 1676335.461 1186985.498 951670.6523 750607.0709 861725.5456 872092.9205 1049421.028 544000.3635 1402589.404 0 0 0 0 383.0231_44.2 C13833 NS 1619 M+Na-2H Unique NA 383.0231 44.2 4 383.1005_19.7 0 0 0 0 1542526.15 1477367.283 34509.41004 58340.2453 346456.0793 255530.7604 289708.9124 288780.6244 361797.6939 129512.8989 71179.93375 284458.8196 0 0 111691.9411 28425.26949 141246.2418 238992.6858 52648.69999 152604.3609 1240037.161 1229576.061 92824.35224 274504.3153 82970.6025 416352.5812 97483.59789 177468.3644 331930.4896 983051.3288 173877.4642 378320.1342 600145.5665 117828.1961 0 168719.6573 24544.91717 218556.236 127410.7337 130379.0838 1244880.327 1300049.296 0 0 0 0 0 0 171210.1842 139315.5755 211777.2727 0 87991.13375 0 125571.2214 320684.7284 0 0 702262.9768 0 57364.24664 0 0 77252.55428 0 222989.1481 22591.32719 557217.059 0 0 544536.8795 261078.1029 220862.775 0 92957.28211 402250.7016 115315.8187 112631.1739 411967.5944 806921.6386 39286.12279 593643.0557 447183.6729 172395.8941 172942.3087 917799.349 0 427377.8709 1173090.598 1276349.135 0 0 0 0 0 0 0 77014.04125 323225.8516 0 237660.4512 95950.78357 157834.2936 95244.58703 149236.1044 1512354.73 2098522.492 0 339640.1584 0 125284.3813 106287.0374 149512.0137 228795.2211 93767.15817 145147.3907 0 0 122825.3392 108635.0588 771264.8555 293153.7037 108302.9822 184828.41 637418.9327 588711.0793 261634.0171 202260.2967 313004.7242 112143.0491 508565.9837 101623.1841 128057.106 111649.0399 0 162653.8386 482256.0568 509971.8075 0 0 0 0 0 0 0 0 383452.0952 0 0 0 114141.6969 0 20568.44775 118581.567 459212.1075 268149.0932 637588.6814 664746.2649 693737.6993 348627.3556 221926.5238 817579.4743 0 0 0 211699.8091 257235.0684 0 0 613618.067 205335.0865 1438292.752 397119.2005 0 720994.7315 569783.0365 236085.8814 337998.238 108338.7255 0 827238.6782 860525.2253 681528.1524 0 0 0 0 383.1005_19.7 C19298 Sodium ortho-phenylphenate 2M-H Unique InChIKey=KSQXVLVXUFHGJQ-UHFFFAOYSA-M 383.1005 19.7 4 383.1404_164.9 0 0 0 0 51383.78117 171118.4025 360113.0349 206292.1794 0 0 0 256584.5573 293068.2341 0 0 0 0 0 0 32265.68086 96314.93229 0 687641.0642 572666.2192 229659.5128 0 282808.8849 57110.72659 0 0 0 287391.2354 51308.96558 0 0 306392.0967 75853.49505 0 0 0 178530.1616 269869.9673 0 0 360861.6087 347919.3474 0 0 0 0 0 0 0 0 0 248387.7344 0 0 0 229395.8218 163504.7898 0 222212.5569 0 0 0 280294.6065 991892.103 81929.64349 0 0 0 119030.9165 100851.6944 50453.07881 0 60642.08312 565089.2583 0 360706.0665 172347.185 187432.2439 0 79421.37319 0 155400.1608 247449.833 61574.07833 0 0 0 299692.5267 139549.9985 99309.00014 0 0 0 220866.3155 0 0 0 0 153303.9907 0 0 0 0 0 0 0 0 0 0 0 0 0 0 101093.7786 0 0 0 0 0 0 0 0 250772.0699 360537.9701 388065.9928 0 0 46643.25611 0 0 0 0 0 0 0 0 0 0 0 0 247148.8596 0 0 0 0 0 836156.1398 133445.1607 0 0 0 0 0 283814.9595 141177.3507 318728.1279 0 0 181821.3095 725341.8151 0 310475.6035 114014.0273 0 0 0 408087.8507 0 0 0 288453.3417 0 109725.0686 0 118539.9809 0 0 71770.81233 115001.9762 168658.2204 185049.7373 94519.13938 65040.54821 0 0 0 0 383.1404_164.9 C10145;C11720;C17005 Funebrine;Enalaprilate;Enalaprilat;Callytriol C M+Cl;M+Cl;M+Cl Multiple NA;InChIKey=LZFZMUMEGBBDTC-NIPBAURFNA-N;NA 383.1404 164.9 4;4;4 383.1515_32.2 14074483.91 17964041.26 13701985.46 14926696.83 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 476174.8555 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14720276.78 14972691.09 20295103.41 15771412.85 16744502.56 18184189.56 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 15955449.48 16759659.34 13250927.56 14227577.4 12651412.68 15858431.81 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 13923553.8 14102568.88 14519284.46 18815474.93 17498255.23 17241746.19 0 3223864.539 3439846.531 3214116.917 0 0 0 0 0 3205122.392 0 0 0 0 0 3241043.306 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16982544.92 16472887.18 15708209.46 19271166.18 383.1515_32.2 C10893 Schizandrin C;Wuweizisu C M-H Unique NA 383.1515 32.2 2 383.1873_289 6380404.969 2307023.133 0 723266.4659 315736.6807 354495.38 1093681.036 753734.0094 799985.9916 785453.7206 887191.2722 757516.7344 804523.3342 710368.4898 659895.1766 574911.3897 601857.3099 1143135.94 561275.8293 592807.2782 600575.5583 563995.7695 548784.1857 787110.2036 978602.4195 1010114.818 755511.9664 613864.8507 550464.4256 581111.7147 401668.5022 633328.246 641442.1217 876072.5978 593882.6138 731651.9769 719022.2745 634127.6879 723773.429 738880.1238 815116.2192 754907.2862 685089.3622 657529.5727 1143732.552 1377300.916 3740898.903 2309679.871 528646.7446 0 369510.4314 0 0 0 442916.1608 540257.2606 597139.9452 514306.3277 860706.4969 430536.428 812478.5334 765428.263 505021.0751 831418.9482 872201.4193 291870.5891 708634.3857 2037425.961 954318.7789 1054440.815 0 773962.6412 954832.4112 1477851.745 1101722.528 1166568.505 929357.0503 649716.5648 762029.3008 703553.5227 1044642.655 1045354.563 1451210.29 701837.9113 1117886.175 549533.4513 1337324.215 1182934.778 2345491.477 916386.8398 1416548.271 1082290.048 553369.2002 499049.602 2772822.251 4892185.163 0 432237.1285 0 0 0 0 0 1142730.856 1442704.513 1106287.142 1150299.101 969058.8911 1343366.171 1412003.688 0 680829.1373 718789.2208 696148.4063 732951.4256 2712680.129 5107488.89 595686.1839 1027596.983 1139491.131 614507.1089 518684.5671 633382.9768 1147093.919 227154.4332 850672.2372 871625.5984 1531447.04 2101282.396 248313.4222 335412.5593 1549357.328 2007366.535 610388.0256 1595472.347 650116.6168 601878.9526 904183.3289 602441.437 515561.5273 753948.8499 474353.8306 1894386.042 2424415.56 755727.9653 0 0 181911.4945 0 0 0 0 757995.3406 0 0 190876.8848 0 1173050.766 1760754.495 2003729.16 625232.9249 666533.1385 227721.3317 1113788.16 154330.4062 3405898.065 611753.8131 854850.2411 1171101.679 232022.8458 382985.0332 0 1008578.44 518119.1943 756838.8843 254329.1936 385893.297 1506589.923 1884968.032 1300114.904 2294539.729 934266.0962 597374.0646 974770.4595 753996.4779 562454.4107 694492.3948 2198184.174 1742586.628 961531.6543 0 383.1873_289 C00735;C01124;C03588;C05469;C05473;C08173;C08180;C08837;C10695;C15034;C16766 Cortisol;Hydrocortisone;11beta17alpha21-Trihydroxy-4-pregnene-320-dione;Kendalls compound F;Reichsteins substance M;18-Hydroxycorticosterone;45alpha-Dihydrocortisone;17alpha21-Dihydroxy-5beta-pregnane-31120-trione;5beta-Pregnane-17alpha21-diol-31120-trione;45beta-Dihydrocortisone;11beta21-Dihydroxy-320-oxo-5beta-pregnan-18-al;Cortisone acetate;Cortisyl;Prednisolone acetate;Prednisolone 21-acetate;Pricortin;Poststerone;Humulone;16alpha-Hydroxycorticosterone;11beta16alpha21-Trihydroxypregn-4-ene-320-dione;Citreoviridin M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M-H2O-H;M-H2O-H;M+Na-2H;M+Na-2H;M+Na-2H;M-H2O-H Multiple InChIKey=JYGXADMDTFJGBT-CZFMHFDVSA-N;InChIKey=HFSXHZZDNDGLQN-ZVIOFETBSA-N;NA;InChIKey=YCLWEYIBFOLMEM-FNLRALKVSA-N;InChIKey=YWTDWORQGPLRLL-SXWUTGHTSA-N;InChIKey=ITRJWOMZKQRYTA-RFZYENFJSA-N;NA;NA;NA;NA;NA 383.1873 289 4;4;4;4;4;4;4;4;4;4;4 383.2056_48.5 0 2242357.171 1139073.81 1181056.16 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 1085405.939 1215376.075 2359898.36 1654388.388 1398664.776 1198633.686 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 948245.2939 1216183.704 2024438.636 1866843.437 921541.8351 1226362.708 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 942316.7061 776268.076 1927141.789 2130893.627 1070328.31 1292243.414 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 1085870.614 0 1894216.556 0 383.2056_48.5 C17709;C17976;C17977;C17978 Fortimicin B;Fortimicin KH;Fortimicin KR;1-epi-Fortimicin B M+Cl;M+Cl;M+Cl;M+Cl Multiple NA;NA;NA;NA 383.2056 48.5 4;4;4;4 383.2249_182.6 0 638069.9375 0 0 0 0 196825.9204 0 0 0 0 0 135772.5168 0 0 0 0 89707.76079 0 0 0 0 288129.0844 73088.06475 0 0 0 0 0 136104.0448 286203.6563 121299.1339 136682.1142 0 0 0 87964.46594 0 0 70843.93675 0 0 0 0 0 78168.02008 0 486901.5792 813794.0859 0 693095.2565 0 0 0 115316.3542 144923.1763 0 0 0 165070.4709 0 0 0 111586.7995 0 0 0 138574.1019 121693.9607 0 0 0 0 96599.28835 0 0 0 149066.4467 0 0 40598.22411 127153.1049 0 0 0 0 0 58382.56159 0 0 0 292216.8107 0 0 0 659157.4408 0 628122.4232 714212.0376 0 0 0 0 0 0 0 0 101641.0046 0 43472.49147 0 0 0 0 0 142077.5463 0 0 0 0 0 0 0 0 0 0 0 114663.3613 0 0 0 0 0 0 0 93046.06356 85227.69927 0 0 0 0 0 0 363967.4572 658800.2172 757330.1909 581589.8136 654027.1276 0 0 0 109963.9037 0 0 56289.31485 0 141090.3053 106758.5518 0 98497.67617 0 0 87307.99436 96936.58806 54940.66893 76929.23073 0 0 0 0 0 0 0 163791.7758 0 92545.05647 0 139698.7472 0 0 0 0 0 98391.71996 126776.3282 0 0 385388.4099 0 725676.4805 0 383.2249_182.6 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 383.2249 182.6 3;3;3;3;3;3;3 383.2379_177.9 1704682.48 237488.8476 0 0 0 0 186614.9945 163788.485 0 0 0 0 179363.7549 255962.07 0 0 0 0 0 0 0 0 271603.8376 0 118506.0223 0 98175.48272 0 0 122506.0862 136547.1316 163310.8521 0 292996.2335 0 82255.89921 0 0 245340.0238 134258.4303 0 0 0 0 205960.2189 0 183130.7935 194595.8451 260034.8682 0 316259.3899 0 0 0 315492.1113 0 152219.9166 0 284171.9789 0 0 495293.1121 924292.8465 0 399640.7301 180486.4606 0 324135.0986 374224.1296 0 380008.1466 370166.3993 0 0 275721.8041 0 0 0 166457.719 246849.7418 0 737383.4155 0 0 403661.6311 0 408020.4958 366728.2689 461730.3597 144187.8635 0 0 0 0 0 978014.6258 0 146746.8403 80467.39474 0 0 0 642673.2519 314309.5473 48682.36917 0 0 353430.7145 467272.7417 0 277422.1276 0 196627.5414 0 313254.8978 163177.5759 365870.305 352511.0602 310476.9511 0 0 0 0 0 0 271485.5058 0 0 0 0 137164.2953 511919.2175 758859.0617 334939.1939 0 434084.6808 341289.5899 521793.9004 0 0 0 0 0 0 628436.8903 704677.6499 506581.4585 593821.0354 0 0 0 0 435361.8891 416350.5545 719480.2958 0 0 0 0 0 0 0 0 14949.94743 0 0 0 0 0 373299.9694 313901.518 0 286830.9029 0 0 194436.0184 459167.6347 0 118394.0398 0 401625.4636 0 389590.7194 0 0 0 0 856388.9511 0 862389.8043 0 383.2379_177.9 C07753 Ibutilide M-H Unique InChIKey=ALOBUEHUHMBRLE-UHFFFAOYSA-N 383.2379 177.9 3 383.2897_168.3 884208.3093 712461.9313 684438.2149 702930.2971 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 708056.4907 671672.4815 723991.7735 578667.5527 787294.2558 774827.8401 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 0 0 0 770870.938 757544.8489 525267.5349 537402.7173 695758.3183 673915.4391 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 629625.5706 658628.4557 534371.2911 566116.5693 703350.9291 707980.6248 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 675757.5723 710528.6083 582733.2229 864192.791 383.2897_168.3 - - - - - 383.2897 168.3 4 383.3146_238.1 824395.5479 968342.3197 671867.5519 102444.4444 252687.9972 368038.4243 307910.8473 179881.3053 344575.7059 169607.3784 185934.3214 164433.8578 180306.0358 297332.328 285476.5834 254152.4072 386405.8938 271256.3036 188181.7524 195551.4329 197865.0005 202123.5303 274210.9108 419035.5095 327665.972 401448.3305 391955.3009 207317.9841 179594.0055 584122.7857 216294.9661 336731.5407 282048.7051 212493.325 289749.372 676501.6648 267602.408 488663.3971 526199.5599 546659.4338 1104965.524 428481.8187 289306.4388 342146.2475 399777.9262 421585.7126 212530.6406 287680.0244 251718.3982 0 0 0 0 202801.8965 335707.9966 653641.1755 136886.9016 477824.2627 105295.8218 725841.4661 333060.2806 603191.2023 304337.7007 371594.6861 567659.4582 505750.5172 642594.463 282506.5858 412164.0618 153525.1785 294698.3683 330864.6548 495479.8367 385007.4507 473185.3574 282782.8006 607670.3914 327794.9127 313197.6188 352484.005 528282.1278 643977.7918 347772.57 201348.6685 224100.4993 411247.8555 262453.0165 251177.8161 342005.5058 490822.893 499271.3074 590146.3483 555578.5374 347070.571 1021736.463 435025.2511 426054.4713 161989.843 454377.8006 397246.7642 213850.0779 0 219232.5198 241290.9478 417395.6259 72604.0022 292071.1905 363985.135 806976.0089 410289.1125 434755.5382 470069.29 397271.1534 276442.9068 595249.7951 147112.6417 370932.6038 137353.3803 359854.7833 222681.3498 413682.294 414174.5423 372188.4725 138099.4818 367780.5655 480809.0976 366233.0577 400047.7363 325862.5105 601375.5904 289816.3977 403725.6868 459464.1378 544388.8278 345478.2462 455446.8005 319710.6085 231117.2429 407572.3001 674004.3771 607649.4381 534939.9268 349661.6701 603922.0223 0 486842.0366 67812.55841 251655.3744 489740.9861 452591.974 453920.4848 482779.8349 591687.1091 512883.2947 778860.544 425300.8078 528814.7924 331864.0471 400714.9841 340720.3556 471631.8132 464245.1133 445889.8244 688015.4101 280815.6045 649468.3048 354126.9099 568680.7442 571323.5914 198564.8782 98474.61121 314278.6759 201329.8169 484390.2192 86019.98444 76391.18111 61563.33941 78412.61774 218309.4014 193827.4683 339848.3191 240894.8887 213725.1697 66961.4611 263961.1719 102675.6559 380860.4496 142167.2794 345274.7892 370532.5997 367537.8131 383.3146_238.1 - - - - - 383.3146 238.1 4 383.3149_296.4 1248271.035 1258641.071 1095316.82 1169238.2 1443889.391 1808174.043 1539306.955 1483072.184 1444059.016 1412602.233 1520585.953 1503738.693 2137406.055 1361727.054 1333467.714 1478638.102 1205048.076 1502446.713 1501654.382 1505311.881 1461038.556 1419865.488 1421935.401 1451893.684 2035016.567 2191481.377 1455052.658 1390697.961 1743496.295 1312343.849 1248790.256 1359962.195 2370326.713 1280396.866 1546157.172 1486167.042 1866892.215 1226132.122 920910.9654 919982.9803 962546.788 1067276.373 856341.4255 920283.085 1453556.184 1455075.155 993931.5811 950730.6695 681065.4017 852410.2597 905313.7237 1003114.465 1298540.661 1454524.217 1097961.852 1605533.994 1240201.261 1241778.275 1416727.051 1457849.021 1420936.139 1492927.458 1759088.177 1849692.017 1153311.918 1265527.748 1673733.282 2033431.939 1158612.552 1222149.715 1427937.942 1219217.137 1947270.801 1874284.22 1407762.089 1072073.883 1221879.109 1206539.197 1116802.412 1682183.384 987561.7176 1178818.303 1218508.19 1281697.214 1363694.365 1136638.234 1214065.489 1248693.423 1278895.885 1163089.205 1116492.786 1971964.354 2211160.761 1838812.036 1277380.188 1276525.802 978857.2261 1451713.496 1356216.657 1237451.589 1192676.54 1317020.608 900424.958 1009584.639 1182780.716 1279503.606 1343524.83 1497260.154 1277583.973 1210196.709 1124754.64 1380361.978 1230489.038 1190360.266 982215.6068 1523734.032 1074454.778 1250559.565 1552899.874 1324239.64 2072340.72 1986997.631 1261182.928 1195809.941 1226185.94 1500140.687 1695537.888 1160360.68 1015878.895 1070334.468 1240788.007 1208414.348 1452704.74 1381126.363 1107471.446 1439597.487 1462854.878 1333259.095 1214290.287 1386708.975 2322207.944 1766413.291 1449262.84 1574150.213 1591885.681 1188867.805 1269393.336 1254616.443 1738090.731 1727363.756 1168114.384 1450863.376 1346962.558 1490507.516 1447114.085 1376042.6 1352442.386 1248468.35 1479220.552 1425221.45 1287724.066 1467235.54 1929851.855 1774206.474 1319660.52 1347211.373 1625753.465 2423563.554 2407713.53 903929.1148 928787.9862 909463.5464 1036204.483 1026837.615 1093369.928 989150.7998 1154568.227 1328688.912 1350128.901 1124173.063 1125277.529 1184085.093 1152037.262 1114522.012 1523631.271 1648220.049 1852173.738 1012460.006 1118567.275 1044878.888 907720.9094 383.3149_296.4 - - - - - 383.3149 296.4 4 383.4823_20.1 261071.068 0 0 0 250041.4246 791617.8142 237818.4775 271957.8688 295973.1229 296289.1721 279771.7045 224438.2673 192922.8505 269215.0789 275615.2741 231191.4766 837473.7345 443597.6924 287681.3848 243317.7872 461405.2323 745231.9767 199087.527 278426.977 1773710.877 183544.6106 464596.0887 261546.9901 325958.4601 305019.2074 277818.6416 292490.7724 297021.3397 1910643.107 301261.469 248659.9963 252006.8971 280992.8639 242461.2594 291334.5655 299683.8631 291362.2891 310204.5801 294090.5572 1133630.888 868642.2101 0 0 0 1660501.891 1570982.442 229578.7097 209550.4346 189183.1394 295531.0275 238761.6076 335692.4294 260904.8549 276478.8036 229170.2547 256597.0876 257243.9051 376049.0882 427616.9396 424149.8487 347396.6573 293424.6765 276103.2021 369163.371 372561.959 276319.4293 440815.6515 287315.3268 288148.547 328404.0823 343427.677 341749.1204 251480.3324 345053.1089 351049.685 375471.7057 361615.4582 355832.3132 373633.3087 317232.0342 276600.8974 371875.5309 377035.6247 308589.9373 382106.2451 370182.994 336638.4233 323147.0591 337361.1999 4612477.938 236793.6607 359202.4747 1922804.992 2199972.374 191744.7076 294846.502 234351.9141 358261.2173 305844.052 330832.7926 338129.5542 367065.7075 381069.2293 342155.6971 1585787.566 367112.661 259225.4052 375133.1703 306102.5334 294768.7205 359888.9382 342286.5977 334948.574 272900.7268 332065.9145 364458.6033 438226.7997 351399.3684 321775.5124 311280.6967 279917.6646 295533.256 380952.557 397363.5121 246021.5156 400259.4514 298597.5639 332257.0484 371952.6644 531059.5345 354986.8045 305900.9654 323580.6131 357334.9531 376425.5769 316549.9213 306006.255 258126.0296 126341.3461 1192632.267 205097.5097 3122963.712 175323.8644 270674.4811 275903.9138 343512.8715 264365.2318 261896.8457 296009.941 311629.2334 297696.3533 373369.4328 329718.8211 294073.9627 332735.7071 407195.0498 341666.6278 402025.8948 338651.6511 325323.1846 327558.0968 304779.3939 283899.0299 286184.9463 322397.6699 1701897.357 288589.5089 278964.167 332083.5622 326329.9043 335138.9059 346151.7262 335945.9727 364376.1887 326404.365 335488.5712 426218.8056 349800.5736 328575.9992 386718.6282 311540.5897 351225.4187 1558619.411 1320543.167 230132.9448 314679.1221 383.4823_20.1 - - - - - 383.4823 20.1 4 383.7181_32.4 2566525.8 0 0 0 7077247.57 2929529.616 895836.4995 0 1878841.691 1041724.431 2212966.294 1363441.488 0 1528084.514 0 0 0 937629.513 549998.8884 723474.9416 1292350.265 1503332.023 2464440.207 858530.6064 2915610.353 2075065.072 0 1874219.121 1858719.775 2096274.425 1133918.217 0 0 1392538.125 2816028.813 4335893.164 753721.9374 4700007.473 0 0 1528887.604 1550961.527 3529182.686 666756.0805 2268509.819 2148952.22 0 0 0 0 774562.3835 1548619.072 0 1602867.621 826911.735 0 0 747767.0907 935897.3827 2287970.78 1140158.794 0 1433245.525 0 0 499859.7415 0 1240771.159 0 1134269.129 0 980247.9066 1657183.642 1154653.868 1534155.681 1223658.675 0 956610.94 1115760.113 0 1554263.314 1297909.465 975740.8196 1158749.071 879966.6578 2180836.395 0 611624.4997 778396.2392 1012259.633 1174751.651 1056504.272 1133981.516 3344384.36 6272568.918 2385188.26 0 0 582327.7984 572194.282 1117731.689 1703985.843 1675186.892 0 1211519.511 973700.105 587196.1654 1337924.748 838017.0278 2365289.164 3434215.335 912718.2259 2603630.306 697885.3107 798408.7879 790537.4429 1306232.135 1161526.24 630811.5425 684513.3774 539008.9485 1517381.769 0 975448.8706 2004138.672 1037949.045 597137.0632 834782.9952 1153178.463 3816761.388 805089.3472 753016.5855 1913869.573 732711.8474 1247375.343 1571785.828 705317.1991 833966.3395 1666079.748 2686028.353 2659791.315 1945892.18 631814.2402 8361791.61 0 0 0 0 0 0 1975172.564 0 0 0 1831954.277 0 1743746.869 3352935.21 1114017.904 0 0 2885879.069 3333326.037 3395523.279 0 1358913.566 942053.9453 0 1349106.258 2342501.682 2668539.266 1200900.248 0 1293753.442 1856313.776 0 1843101.896 99476.76317 803775.4672 1408556.886 3109719.618 3156609.138 608832.8296 2416708.575 4682556.886 2198349.927 2936600.91 0 0 0 5369102.466 383.7181_32.4 - - - - - 383.7181 32.4 4 383.7539_32.2 1334615.538 371909.7903 0 7082139.449 121336.105 7574632.897 910849.2108 1299119.026 3786201.307 1913886.904 3346757.009 1273588.734 1812427.622 1156615.5 939423.0781 2152607.499 1125461.205 1165962.98 1064100.988 2200908.382 990787.8746 2931190.03 869967.3876 1419387.166 0 6102278.253 1027857.893 1033150.953 1398635.069 2074040.551 1937491.972 971326.4276 496510.7027 2971401.831 1454790.555 3738855.483 1691681.518 1837312.88 975065.5939 1368088.907 638883.4785 2652171.92 2870731.409 1949210.68 0 2247035.614 3807609.916 1118431.345 0 0 0 0 2651175.119 1857206.392 888001.254 3037528.566 1827365.863 1711614.59 2498685.884 1974736.129 1966341.962 1703376.095 3379549.509 1320452.001 1950139.866 1544114.725 2242284.084 1782491.922 2319821.163 1917384.843 2518163.178 1625117.607 2030375.017 1411683.708 2688812.944 1735425.276 2645105.408 2192838.685 1152709.134 1706253.38 2825371.182 1880125.948 1251071.403 1219886.015 2276746.189 1110787.656 2056262.982 1871553.326 1946281.465 1958859.048 1673695.036 1819761.449 1323489.514 2714706.985 0 0 0 4508198.007 0 1679069.4 1528279.654 1341329.452 810531.043 1730352.093 1180568.221 1928544.924 1416592.296 1617195.063 1796059.263 4817399.19 1905634.586 1622394.315 4100735.265 1317969.461 1274305.656 1779542.799 1447003.612 1498618.048 1121665.347 879828.1111 1244954.884 1458944.217 1721101.218 1087086.007 1391570.355 1036765.348 1704613.638 2127362.873 3974374.892 3987624.795 1210522.124 1455305.602 1890572.274 1978685.808 724323.0398 2096084.153 1692297.532 1738786.867 2243077.28 1677935.782 4853522.354 2411089.873 0 0 4053549.247 310145.8519 2635986.106 7695765.48 1048426.404 1085240.264 1764627.285 1365555.464 1189219.232 1001355.281 2289584.132 1549709.539 1279246.346 1210725.407 1474788.438 1643334.528 4338476.492 3207205.712 5774957.923 2558366.12 4198917.821 979280.1473 1001182.862 1028362.269 1046044.298 1252655.122 1654037.406 2303966.08 1160715.637 2277968.77 2571258.386 2280884.85 1223416.955 838796.3359 2444728.818 1852339.398 1862447.406 1385819.481 1201164.626 1397291.916 2534723.693 2200967.416 2328841.71 1668507.235 3262169.067 2112751.419 1752009.648 383.7539_32.2 - - - - - 383.7539 32.2 4 383.8651_146.2 0 0 0 0 250232.9419 0 164358.8127 50081.89459 97837.10141 109321.43 0 0 217407.0895 92929.94338 351648.2483 223992.2905 125890.3422 0 215706.1677 114219.194 65247.46293 99802.26767 64277.9102 28079.91132 0 154759.0437 0 54453.13951 99018.62543 75421.63018 0 343018.0321 164284.1152 68469.75984 30774.47699 0 96246.3319 345950.4783 193292.5146 0 0 300771.0484 0 200369.0829 0 0 0 0 0 0 0 0 151669.4556 93096.64213 214622.9689 67994.2221 0 139974.1975 57636.27933 54291.1571 414623.8028 0 202755.8369 276983.6758 88811.13145 179726.7392 104579.6836 362112.0854 85069.41569 70158.56586 0 113188.8806 59267.66407 0 85505.85195 70941.41715 80334.6324 121739.7305 158785.4672 231901.8773 304619.5266 172208.2994 92585.18817 176270.9242 128113.9004 171364.4337 111596.505 0 68188.76798 55237.21355 131549.3773 187433.5567 45181.84214 75655.02878 0 0 0 0 0 0 0 128390.9241 0 51812.17407 93532.51438 87754.6962 0 88477.32023 112007.5668 70822.22922 95210.52567 0 73839.15808 317975.5171 202141.9536 0 79156.73988 263028.5826 152673.4191 0 54436.75583 0 0 0 0 114759.463 0 0 0 217773.0625 0 104929.4485 313715.421 0 60348.94187 270423.0472 0 139559.3271 0 0 256849.2478 0 0 0 0 0 0 0 0 0 58464.12711 0 0 0 0 0 0 0 0 0 0 0 0 230304.9485 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 383.8651_146.2 - - - - - 383.8651 146.2 4 383.9564_134.6 105841.8148 319604.8456 466222.9593 457039.9777 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397062.4752 398810.9602 309478.06 155770.3062 427413.527 493832.1126 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 475379.0015 456039.276 126717.0181 216047.1653 381263.1064 368745.2751 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343986.7304 344779.0089 226097.5486 136597.5025 491727.3281 450116.1622 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 482333.0321 482336.92 189265.3226 146362.816 383.9564_134.6 - - - - - 383.9564 134.6 4 383.963_20.5 0 308019.871 17318.24651 25195.98682 102260.2581 0 408175.134 38626.89716 0 0 0 0 0 121412.5143 517648.8754 680640.7847 454412.0541 21455.72308 24881.98671 27277.11276 844808.5786 226320.3279 0 52266.3779 0 1173233.842 365264.5685 566396.9885 763254.0519 40798.77614 23171.81716 399330.0795 0 0 42707.8214 0 87886.27025 0 30871.14832 622708.8417 296915.416 0 306269.4416 137748.0604 0 0 896642.8334 45377.09162 31636.48992 103968.9411 551656.7767 618263.3284 169225.6104 77690.24209 80370.24197 300381.0002 184180.2445 93063.95428 72920.71935 241746.6606 59513.92573 124086.5434 102524.8665 464583.3395 430769.8816 114828.8393 98347.98263 50078.02845 70559.42883 633867.1166 73205.921 93265.92707 78539.51608 464583.9571 495260.969 161673.8661 125973.167 66203.42533 73867.89147 93538.00358 69855.61232 89011.52762 84663.55362 319184.544 848728.1862 931171.0728 1124646.497 86529.48578 426935.7955 406072.6851 125021.3625 73313.54718 735482.904 377846.8324 725233.2478 84208.96041 557530.2012 267256.8991 570454.4204 217101.805 152573.1766 90843.86728 334441.5278 240041.3094 512795.6597 156203.1162 125666.0131 125175.0489 111091.0575 0 0 132976.9739 202882.4837 527919.1976 78426.92697 102909.773 127059.9835 594176.6109 90525.27314 107498.4002 113110.5957 116112.5466 116198.2474 872396.4485 491102.207 424833.1734 99887.00216 84646.77549 113100.912 0 185860.9381 142797.7109 0 108534.5574 758170.7656 99368.92355 90871.46586 126183.1234 77296.83773 128435.0707 194248.4857 1113155.813 173107.973 115230.3604 210765.7519 140886.4901 120842.2232 432769.2497 78996.12468 67333.60917 123693.7219 105970.9494 81547.83003 86601.39058 123848.4651 508605.5452 88543.81614 682820.7966 589106.6392 79023.9923 779587.5843 91724.87984 811735.7484 616935.8404 697256.92 741300.5799 86569.54187 85502.95603 131769.1025 1224336.223 0 102415.144 69108.48278 256834.5138 47194.14222 0 88384.91874 79033.5123 57000.08523 242200.7207 71067.69814 78400.86523 375218.2719 230886.2909 1114501.249 84367.82621 114532.023 443727.2855 249755.0979 38728.61477 0 383.963_20.5 - - - - - 383.963 20.5 4 383.9746_26.7 1865961.415 1199256.15 1179066.851 1207061.748 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 1477237.807 0 0 0 0 1297223.359 1220076.524 1467389.67 1228754.274 1428349.24 2246160.816 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 647645.7398 0 0 0 0 0 0 0 0 0 0 0 0 4856968.768 0 0 0 0 2426784.44 0 0 0 0 0 0 0 0 1168882.945 1272280.786 1108016.82 952635.716 1114833.2 906308.4188 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2898451.176 0 0 0 0 3830231.826 0 0 0 0 0 0 0 0 0 3478086.453 0 0 0 0 0 0 0 0 1122164.049 1154254.644 991442.9394 2829210.253 1211216.619 1324925.808 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 3479399.261 0 0 0 0 0 0 0 0 0 0 0 1312791.078 1174935.72 1199145.957 2955598.483 383.9746_26.7 - - - - - 383.9746 26.7 4 384.1547_33.9 2037457.649 3696187.58 2574750.074 2242715.471 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 3046166.054 2545510.53 3700382.918 2524500.901 3594267.695 3208373.897 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 2157729.814 3623605.132 2458806.098 2990502.02 2344560.19 1919869.161 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 0 0 2091909.455 3066018.68 2255710.185 2700167.973 3762530.124 1534773.37 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 2995598.168 3343233.469 3719550.109 1522641.94 384.1547_33.9 C10893 Schizandrin C;Wuweizisu C M_[-0] Unique NA 384.1547 33.9 2 384.1854_223.8 0 0 0 0 0 316770.4116 165069.0989 192010.5238 157149.5299 135287.6733 113592.8046 132366.8914 148930.6485 131418.014 136200.6813 140158.0545 141820.3983 149095.2251 131315.5304 157617.3372 135051.6596 135348.2591 156593.7072 154341.4799 133868.5772 125506.2188 141940.3644 149951.5658 123454.1359 138230.7604 151414.971 152737.3105 141125.9214 154349.9197 119137.7689 161630.4735 149929.8634 95360.37365 96615.49603 79338.27231 116169.9651 90089.40222 64769.02636 78322.47922 227511.7386 47370.63088 0 0 0 0 0 0 0 0 224668.7782 0 131403.1585 96530.19863 61678.07963 84458.70038 138524.5629 0 108815.5088 151143.3271 195475.7288 200752.3297 151327.4215 187675.0663 133396.9356 163898.7148 166131.776 192936.2295 126325.7037 171584.3666 158643.7266 145681.4739 124889.999 210044.2727 171216.1778 81659.07609 147813.4183 124107.3083 135602.209 120941.039 125976.0401 141481.6516 100947.6924 136041.4111 166591.0472 148314.3712 160154.3042 231109.7666 116639.3279 133965.8143 0 0 0 0 0 0 0 0 62488.60078 214738.8829 164770.3646 242387.3144 213722.1347 160062.6562 118752.9261 117201.3355 110410.8449 120613.0094 55059.21999 91657.59101 140878.6077 119907.492 167817.871 127679.1354 136889.1946 154443.1602 185377.3129 193922.9262 204408.9405 223031.6782 82676.61964 130368.8633 142170.9914 147585.1299 97335.49983 150490.2551 63491.65845 133768.6721 162084.2875 173861.7727 96490.33932 200296.3127 116629.0724 128212.1524 137883.1252 201940.086 156948.5227 114111.8448 0 0 0 0 0 0 471806.3434 0 71963.09769 165701.4769 181399.012 187200.9034 152809.7815 155723.7152 144723.4582 156546.7811 159896.6527 139674.8742 147240.8372 141119.6909 132807.543 130929.9306 146506.3834 147599.8942 152608.4666 162755.2825 157317.2662 94232.79982 136710.0356 112356.7975 129063.6304 108654.1534 177687.3601 94168.06901 135791.2352 121829.4913 148987.1026 115500.9551 156098.2741 120558.3374 106720.818 108892.1281 113107.3816 94654.07378 108356.0565 0 0 0 0 384.1854_223.8 C16709;C16714 O-Methylandrocymbine;Kreysigine M-H;M-H Multiple NA;NA 384.1854 223.8 3;3 384.2928_168.2 144105.6021 123224.7804 186462.1104 132290.0389 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183361.1431 168285.1748 135559.526 68924.13597 204991.5373 217030.3771 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155083.7409 166547.2856 57342.37129 76872.65724 122487.1945 114734.66 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 155905.0497 124628.5092 77151.8922 115786.585 132017.9568 114896.4902 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 128206.9855 129471.546 121973.8052 142814.6511 384.2928_168.2 C15013 3beta-(1-Pyrrolidinyl)-5alpha-pregnane-1120-dione M-H Unique NA 384.2928 168.2 3 384.3178_296.7 184763.3037 226048.7827 178523.1304 180815.888 334488.7353 978946.3667 620601.1182 464780.736 404343.47 350877.7713 622293.6221 385751.4503 1241317.047 263473.9796 414329.5075 346500.8487 339839.9699 411768.308 341562.3985 470857.2037 428704.7895 290885.8548 523105.6725 434075.3871 909785.1801 1095503.825 346333.6226 277168.0354 782521.7317 271477.0678 222693.6994 302421.814 1135770.985 183076.9607 386151.0327 514189.0018 867986.5811 411171.1349 0 27529.8611 0 0 0 0 340811.6414 340559.9221 175293.9068 88023.01578 0 231703.4662 1850078.011 252146.323 308185.6718 363362.6987 299557.3101 385658.776 297150.3521 275460.7288 486243.5632 307460.4985 328961.5425 343927.0269 368303.0486 345868.1083 256897.665 277961.9764 401425.7225 420212.0814 418577.4414 319252.2784 328631.5287 325482.6824 332261.2523 372631.8014 267369.8182 298862.9953 275882.8893 851864.173 239211.0666 317729.0718 791829.5139 303502.0469 265632.3168 214236.7341 265208.8705 271393.4154 221005.875 319847.1605 336441.7132 312702.1468 291929.2761 308319.3917 404414.705 386155.0825 242451.631 419223.7542 290820.5154 177035.5457 216380.9925 305734.0906 235189.2482 234639.1215 191245.5685 172123.6837 981669.3355 307600.9138 155229.3609 239419.8597 137827.2745 609206.3042 183861.8152 219027.2014 547624.6339 1675602.004 285134.4821 653272.9199 1217267.835 206541.3676 168427.6538 265528.0919 257850.7636 269347.6511 254259.7514 515637.0716 134924.9886 499903.8768 243175.3403 162397.9762 0 474310.884 295982.277 1985467.245 317484.2071 186639.5038 349818.7432 143762.6141 622220.6678 0 826800.1411 171883.3889 301573.7282 282122.7879 0 207488.6629 0 897905.7266 0 0 274288.4184 256712.1676 562559.0721 212898.7552 1418528.942 344141.073 160646.8569 662435.4674 218320.6457 985847.1065 756631.1236 737561.5061 0 220738.5285 330128.9764 284390.3369 1057801.75 166636.6607 175023.4572 336037.0949 385336.6747 0 317759.958 146351.9419 102379.0425 0 174752.8246 309462.3457 76094.20888 420562.5591 191563.243 380808.367 353438.5929 377137.6203 251663.7526 149698.8937 431407.1437 243042.3454 290613.4122 0 0 129093.3261 0 384.3178_296.7 - - - - - 384.3178 296.7 4 384.4808_20 493012.5194 0 0 0 1270707.33 1577632.331 127483.0978 149112.7277 147294.4334 204661.8801 85387.92956 50462.85733 1207675.935 159865.4036 123179.2399 151661.5919 105187.9408 485471.9118 163287.9898 110586.492 167458.2777 572547.3604 107300.0891 142841.9063 160871.2438 1124449.335 173533.0997 98077.95127 193977.7314 164010.139 173067.3469 433818.9385 159339.2539 155601.3264 150725.4404 99122.12027 111700.0593 202746.0216 214040.2367 288272.6389 151734.4747 116845.1179 212485.598 188175.2761 658613.194 1551113.458 0 0 0 2763301.304 137477.6903 797179.8378 344093.0633 202933.2514 202862.958 213713.5803 215010.2906 218121.9155 238350.5963 201556.8912 217951.8198 226446.7717 441223.2627 248653.5055 261144.1484 242562.9255 243383.6556 230189.3583 247739.4507 233659.6478 229311.2899 265077.703 219196.9496 222391.5831 314001.4672 252965.637 244901.8023 215287.8658 251283.3923 264850.0289 253485.0409 251561.6872 243937.6064 271258.9686 268599.573 202737.9652 250851.3155 245101.167 229743.8466 260402.8284 244527.0638 253174.1183 385183.0659 251557.3688 2292374.027 207332.2302 200912.2547 819753.8882 205142.3629 121299.388 160231.3155 170743.046 210518.3884 209707.9946 1871085.621 242878.6498 258632.0281 253916.4255 639177.3098 531050.0361 203695.3948 187670.968 230409.4994 189873.2947 210864.6518 284635.2609 249162.7568 236808.7217 198742.2234 216448.894 195641.4463 171436.0313 230772.2733 233262.6179 169784.057 221009.0221 202719.4366 399682.7572 258542.5959 1617575.428 272805.8951 214973.491 251604.9455 292994.6549 320360.9271 255345.5072 247431.4399 268451.6905 222906.8205 303274.7788 252609.7972 232374.2574 156312.8065 70803.18118 1516210.151 0 2031324.413 0 168509.521 173866.5563 364393.6165 180200.7029 179583.6971 217623.4734 186001.0021 237358.7467 319710.8195 232178.4231 241187.0036 269432.6494 304319.0884 342206.6551 311346.7167 277280.7246 270146.9207 1581141.521 246037.6635 243157.561 210788.8914 326621.8776 270867.132 154550.045 181435.4568 308480.7214 308346.3315 262884.6669 278390.7409 245701.3174 441180.3869 243785.704 296327.7134 364565.8732 259782.5611 253916.9231 374230.0687 406530.4296 506301.2199 0 0 86756.26301 1716271.714 384.4808_20 - - - - - 384.4808 20 4 384.7109_29.4 207885.9277 1250254.113 170846.112 1170413.92 0 0 227085.1495 0 0 378045.1688 121553.9193 175668.2837 426467.9342 201212.5729 103746.5019 0 0 241394.7279 355548.4107 305341.064 219364.3068 585405.5115 373802.284 545389.9854 176245.831 315939.4539 352022.4896 197808.9209 319978.3086 696418.9675 583847.9481 0 0 338709.7021 0 414315.3358 0 0 434229.2847 70404.45489 0 0 0 369907.8162 197672.3622 433555.8109 560061.2763 1260101.741 810342.526 323537.9531 594500.5749 842377.9344 140006.4604 587479.0053 0 216072.8978 583410.872 0 231299.1504 89638.15138 358431.2911 0 552013.1991 1106208.802 416772.7633 580874.1712 182676.217 459729.9825 580072.2623 0 487881.2756 561952.485 198715.1513 168134.129 0 0 335094.8534 0 0 511803.222 914266.054 17029.76896 495622.541 0 174427.6871 254901.3161 0 613495.2135 146362.954 649703.9619 305413.0729 628862.2679 89809.38152 288169.8578 414822.8943 0 357454.5611 0 605553.0585 180466.2665 118656.5297 636319.4073 0 460390.1991 739545.9682 620260.5201 521575.8162 835743.1571 778379.1787 582163.1622 48805.78001 268884.8896 834373.5959 650376.4837 332888.8428 0 0 153679.7751 174312.83 521613.9638 255711.4616 0 726055.8943 740282.863 0 786045.5947 0 570429.7539 930564.1141 213282.5797 701669.3661 300952.6343 0 154576.5563 211782.316 274816.1112 0 378835.6418 540740.2929 0 0 685329.6876 0 434173.4201 328471.643 644047.9896 241721.2303 752548.1923 110834.2773 130028.3178 0 0 144017.1061 0 452467.9704 431902.7194 271412.3841 0 247246.3734 655891.9001 392339.8963 508857.3306 337686.2014 0 520207.7449 0 471183.6276 280434.4337 446516.9517 0 473352.3373 776443.9134 526808.0395 0 580053.9041 146790.1406 233306.4116 691464.3204 0 478669.7742 0 931755.7349 0 535700.0789 0 379443.6975 155658.7355 0 358061.3779 536123.2418 0 384.7109_29.4 C01687;C14058 Tylosin B;Desmycosin;Leucomycin A5 M-2H;M-2H Multiple NA;NA 384.7109 29.4 4;4 384.7163_26.4 82748141.16 32782099.43 41635284.81 40762634.26 70258207.4 71019366.62 119042868.4 151392482.5 84361629.04 114075691.6 123616313.4 107670887.5 107675495.4 131918476.4 110478910.6 160894504.5 132256394.4 126042393.8 154998967.2 114644829 141751025.5 133985681.2 97648866.15 129257217.4 88670496.74 93483162.09 133424838.2 123175195.5 157087516.6 92414822.59 141921168.4 145433734.1 104702948.2 129173772 147614215.5 90423231.15 139625198.2 103599834.4 129159881.8 109791531.5 142370068 131074790.2 102468616.3 112740341.3 73581525.83 59643793.75 41815680.67 37541821.41 31557865.4 12945321.31 17818325.74 19892574.53 98052063.55 105200897.9 109931377.5 134994512.5 124921514.4 130792348.2 128182331.5 128007561.2 118028157.2 119961525.6 95624044.89 109572011 120475649.8 107705372.6 126488111.7 115040705.9 118197195.2 125011695.3 130805676.2 140153464.3 106170164.2 90961199.6 131892984.4 124908131.4 128825743.8 118156673.6 117816047 120968715.7 140595858.5 133758562 123408285 134030726.1 133567209.7 122134699.4 136809330.5 134381561 129537417 143686455.9 126023411.9 127631092.3 101484372.3 100174488.8 14019827.46 14285104.82 13290127.34 13119157.99 22356422.26 19048535.1 98591677.2 95329144.27 114977224.2 122036954.4 115307915.4 123158938.6 130305643.8 148840238.7 150632814 59622928.43 120952330.9 119289201 110646788.7 124116386.8 116399760.3 131581895.7 134300923.6 133438498.1 128020699.9 122051951 98394703.08 100758205 130993948.6 121298394.4 126970513.7 120400718.7 129424359.3 126168822.1 120558453.3 113268520.8 135871263.3 132805150.9 122859393.7 139180972.4 139032324.3 120473722.5 143054923.8 139776965.2 123402106 131649422.8 82206646.51 102817943.8 21625576.66 21103622.75 13927614.75 24893788.29 34593738.18 29863369.47 113169115.8 105468298.3 130241235.1 120055552.7 124653640.2 127960373.2 127034812.1 131363479.9 127276586.2 85242435.67 116927872.2 130011165.9 130226984.2 143723547.6 75069755.21 71302197.82 54139708.38 136703853.5 135094214.3 110772980.2 106976034.1 143500627.2 131366166.5 101295843.9 120743620.7 115170545.6 115761680.4 137715788.4 142307065.2 114606520.1 158685840.2 138220582.5 100554517.4 145924044.5 142833459.9 90074008.18 140008749.4 107445230.9 104937539.7 30695510.32 30195998.02 28502035.51 103115708.3 384.7163_26.4 C01687;C14058 Tylosin B;Desmycosin;Leucomycin A5 M-2H;M-2H Multiple NA;NA 384.7163 26.4 4;4 384.792_55.4 393496.2211 0 0 0 1792788.787 1831962.529 1311648.153 938718.3872 974973.3206 1735096.137 1548668.264 1312906.279 756164.1435 1566667.695 745831.1696 865070.2051 630472.3203 763358.47 977803.2158 1228391.531 829241.0563 944822.0783 594131.9188 1438762.592 1275909.362 863602.9096 947987.622 700904.1669 1041845.403 454397.983 1226866.886 869815.742 778943.1211 1232564.465 978364.0378 560544.7245 838327.018 922857.7708 283130.7552 269869.0811 522546.1969 856235.8686 645240.8564 408455.4767 810523.9818 1111814.01 0 0 0 0 0 0 777845.4199 540852.0078 1202587.657 498757.1202 515271.3122 700903.7253 1140131.96 993674.3067 724378.5789 818307.2636 1117057.542 836732.5682 1522777.277 879664.5076 0 732765.359 0 1148757.782 748548.8075 1192585.721 580637.99 533094.3379 1012028.468 1600026.717 529631.2847 1053522.906 613542.5846 814832.8275 685967.492 1047706.229 970486.6688 999430.8169 634620.5184 746426.5009 649806.9729 971019.6338 1003105.064 903037.7279 1079946.345 0 1132080.977 1156787.626 0 0 0 0 0 0 991280.9298 665369.635 1303213.366 1020348.694 1032206.78 0 0 0 1234527.705 891867.609 638948.8311 392187.563 1723518.123 216343.3879 782271.6243 577269.235 1384607.394 776061.3725 935680.7163 1762791.472 796234.9558 964044.8425 0 575964.7321 636796.0194 716780.3069 561029.1233 655641.9328 837664.0737 727599.3256 1099622.443 663999.0813 928755.9824 0 1088502.252 1024469.227 0 758676.7093 1736838.692 0 882133.006 991300.6465 0 0 0 0 0 0 523143.9354 436031.5328 1573082.631 1034866.259 605630.7803 1037915.383 0 881794.7844 1005376.499 931567.3573 744977.0877 1078845.907 1145241.008 1214800.532 986279.5421 1125668.733 602754.4758 664329.1158 487195.6506 725813.3658 814361.7379 627807.419 0 805683.2641 0 433064.0679 693137.0987 0 744729.5422 641038.5222 1078216.515 557741.7618 922926.3748 661296.4263 1371531.778 859935.7949 1423915.905 909707.8542 1406707.638 0 2210485.413 0 263877.7386 384.792_55.4 C19149 TCA-ethadyl M+Cl Unique NA 384.792 55.4 4 384.81_43.8 807470.8088 814799.4138 0 0 2722027.879 2770853.055 1621189.017 1567572.045 1324819.368 2481350.785 3413308.698 2744444.724 926845.828 2032795.984 2045913.78 4685687.323 5291972.592 978557.371 2233066.256 1250474.852 3323832.146 2574517.551 688368.2269 2061888.156 2396307.358 2600605.159 1214792.227 841945.3521 1824571.712 1871266.083 1206026.219 2220220.353 1477922.21 2991379.852 1786444.631 965063.3583 1438664.712 1644370.265 1249236.575 1762962.248 1813021.621 2538185.592 2809828.051 4719068.581 2362334.164 2632074.051 0 0 801932.5646 0 0 0 986480.5368 1288860.804 2649382.305 1298256.754 2158841.467 1459119.595 2146314.501 1988890.99 1829220.779 2218589.755 4088622.452 1191878.381 3187994.685 1217879.742 2013037.754 2836754.318 0 3252380.011 1556030.2 2804533.725 909767.7422 1653589.351 2567915.676 2631318.751 2503597.091 1716961.957 2763037.607 754629.3797 2880124.258 3156190.498 2045244.926 1495664.921 2798594.516 1662583.405 345065.4958 1448509.252 1624348.157 2194277.952 2016319.3 0 3037984.486 3357725.353 0 0 0 852827.148 1144072.492 800862.3675 1514427.867 1546283.108 2049620.083 1852307.097 1155804.502 0 0 0 2182195.265 1415426.173 5815313.542 1118745.755 2479298.921 2718690.835 1142174.31 1139125.328 1585059.319 2083090.695 1187181.611 2145538.243 1357178.147 1583842.021 0 1643447.381 6424488.3 3716187.329 1783118.513 1526391.967 1911287.379 4656967.068 1678440.528 1227005.095 1374809.15 0 2179544.095 1304834.721 1466334.162 1300158.763 2314715.293 1337321.168 1802389.792 1710150.517 1223617.236 0 1431034.865 641000.2736 0 2322956.526 1316235.972 1417885.928 2704346.57 1515315.32 1169816.538 1863113.157 0 1349530.45 2280701.902 1910389.888 5812531.098 1266651.74 3601081.196 2275566.194 3069806.245 2424891.541 2229142.106 1878100.085 1150431.253 1231758.82 1417159.977 1386945.827 6111436.446 1329196.658 0 2211148.754 1974224.118 2057418.293 1503546.814 596980.1837 1843555.57 1137424.958 1369793.716 989790.9606 1859540.417 1644366.422 1885606.641 1843894.263 1873028.145 0 0 387198.8731 1096541.996 384.81_43.8 C14327 Heptachlor epoxide M-H Unique NA 384.81 43.8 3 384.8442_27.9 0 2469625.134 2921877.563 2982739.486 1023602.863 0 2352807.904 2214616.23 2619411.432 0 3152234.218 1081907.765 0 0 1995588.929 2574966.268 0 0 2702894.237 0 0 1689509.586 0 2190647.408 0 0 0 0 0 0 1706675.498 2603741.147 0 0 2401895.206 0 0 1384385.244 2878864.822 0 0 2547155.058 0 2580547.802 0 0 2602285.712 2652752.162 2565698.386 3379996.766 3334786.447 3417031.742 2173243.65 2344456.208 3003807.878 2201340.205 3365183.629 1738576.33 3120468.445 2762627.097 2561326.468 3309546.101 0 693347.9738 0 0 2551747.046 0 864036.0925 2927525.565 0 2442303.523 2355925.355 2591160.951 1798297.614 986602.6949 2129667.332 1586498.237 2240446.422 1797107.438 2612784.144 1132346.054 0 0 1791722.461 0 1587742.512 1908753.712 2274959.571 1090551.086 0 2298450.956 0 0 2991319.216 3172411.409 3165316.622 4489310.361 3859814.716 3417436.689 2510297.3 1641273.04 1863919.215 1854282.926 1933790.082 1863038.391 1403534.961 0 0 1467570.776 0 1914888.352 2259928.035 0 2237270.818 1647410.703 0 2831118.141 1770659.115 2530424.939 2334606.819 2811227.533 1275498.775 2003268.083 0 0 2159329.814 0 1693285.549 0 1127474.077 3169703.651 2835967.437 0 0 1903164.379 2553855.708 2275545.373 1833816.761 0 2529352.991 0 3342519.313 3385998.398 2980795.497 3766453.144 3706874.785 3599946.469 2376574.89 2245862.169 0 1878993.768 2121451.186 2817180.588 1915093.227 0 1862749.848 2714780.585 2063182.924 0 0 0 1840431.05 0 0 2208517.202 0 2019079.118 1654220.434 2046332.264 0 1454243.036 0 0 0 0 0 2346661.872 0 0 0 0 2965345.55 2297338.139 2292411.798 1868096.282 0 3724230.766 3436188.098 3193523.926 2278192.719 384.8442_27.9 - - - - - 384.8442 27.9 4 384.85_156.8 0 0 250343.6509 0 0 0 0 0 187948.8676 94639.74128 0 0 0 149733.2045 153143.5747 316831.654 0 0 0 0 0 0 136895.4179 0 0 81309.95841 0 0 268261.0194 0 0 0 0 91061.56666 236721.3413 0 0 0 312476.0649 0 0 0 0 167119.8028 0 0 274395.6792 0 0 0 0 0 0 124924.0671 19966.46239 251700.3821 193078.1204 134671.6552 297852.329 326240.1233 109668.3949 257045.9987 0 0 0 0 33483.51474 285964.1379 282054.2198 79580.27228 0 0 160164.0235 224331.4206 156836.0741 329385.2967 154973.5882 172710.1462 259153.271 121605.2643 111944.1809 0 0 0 314610.9811 277162.2102 136770.7112 22060.55753 189441.8237 286569.2055 277475.5183 24843.89955 0 294154.0218 0 159142.2452 0 0 119384.6087 0 173801.9729 146434.9654 0 81987.39787 157619.0202 19605.65662 366667.5048 0 0 0 367098.4268 0 0 0 112327.8178 548107.9491 0 186393.74 0 179458.9846 110512.3078 317596.0716 274560.0783 0 0 0 191320.3955 0 275523.1966 0 0 140436.8281 218684.0272 263655.2029 135417.0003 121216.6602 97025.27614 22681.3561 0 0 92558.06824 305235.041 0 0 0 0 160795.4015 0 311953.0182 254163.6363 166426.8537 178567.1321 257674.8323 214942.3753 60505.38589 85621.58848 199106.9877 0 120050.134 0 327262.6305 253045.7842 0 51879.23999 0 88237.01923 55319.96177 40102.15147 294918.9494 16501.60977 0 0 0 0 0 148173.0851 325128.0014 104244.8834 266574.9934 158668.0361 0 231616.0361 287659.3248 0 0 85313.88166 0 0 0 179593.4912 0 384.85_156.8 - - - - - 384.85 156.8 4 384.8665_140.8 0 0 0 0 0 716985.4895 583982.6146 562239.7774 460566.8546 450870.6052 453291.0684 297772.127 421506.0024 550187.1523 527277.2729 436006.9548 550895.8298 536651.6917 442719.4213 493068.0285 450334.2209 553875.433 685568.2298 361295.8189 781235.0416 393491.8807 320951.824 450523.2325 522379.6894 468978.1036 753016.1185 382388.0289 525108.98 450168.8938 596749.4899 831630.0889 475832.2127 971859.5233 438824.9462 1431497.687 1003514.557 945801.4627 684937.5719 674790.3882 1206754.983 867929.6068 0 0 0 284618.3365 307616.8308 295013.9561 910053.4933 469673.7195 482763.5058 631162.3514 579830.0446 626784.9519 878061.4659 488302.601 492101.472 572911.2286 536889.714 544191.7306 1101454.962 829114.8435 716870.3819 721399.8687 972720.1203 486009.0305 584340.6448 934588.6004 926411.9985 790460.1298 279356.08 581735.61 668994.998 583473.5148 807829.2374 370436.5392 421170.1054 509471.2423 669739.5304 600820.7536 497097.824 570591.4819 618937.3757 812175.8218 702055.6133 291399.1473 865746.3644 418920.6039 325416.0243 710587.417 269330.0758 0 0 66233.75488 0 0 466985.1823 784721.8181 390874.9948 748984.11 614096.4972 399109.2185 585395.3638 803131.7208 402451.8549 563918.2283 597658.719 617213.6062 403624.101 932264.0511 639399.2319 615019.3622 928326.9274 718724.4222 488217.5835 556446.3983 938360.1028 903550.5262 667415.7289 486280.1556 719460.4837 738874.7262 427691.0826 704860.0712 632598.4075 612037.6314 782580.5482 581699.2569 571787.5192 613876.2363 746891.1674 407957.4464 825766.852 644579.5438 622690.3873 872956.2649 811853.864 950732.5041 179327.4718 216723.6417 0 0 0 0 710170.5732 915816.5967 486968.2724 0 705253.5195 981196.111 680282.8944 745954.319 685714.9138 581031.5164 773680.1548 516445.4253 553152.3482 593466.6343 594127.555 274967.9204 376308.8148 668396.1571 526775.9828 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346556.7324 279841.4505 587779.5515 371149.9651 247225.9964 220705.217 0 235585.5365 285131.9345 171907.5163 370239.4376 471375.2626 328902.9779 276449.8364 470698.6449 218989.2587 277966.7621 276700.6422 71165.72618 471276.0563 231208.9902 0 0 0 174323.1888 384.886_183.3 - - - - - 384.886 183.3 4 384.8864_72.8 841710.7837 247306.2226 138104.1394 0 1529301.92 1554092.05 1300766.383 1107232.954 1209730.805 1418569.168 1263265.876 1349190.537 974772.9426 1336718.697 1038387.253 975296.6732 832896.9534 651499.3528 1057101.802 1189716.676 1016680.364 1543706.152 859674.8936 1311509.101 1321658.652 1372507.606 1057678.541 911289.6199 1176132.758 753394.6178 1106846.782 1057348.006 1061014.558 1203856.962 1149201.707 974242.2028 1092801.342 1108646.873 595257.3546 574419.6267 952325.2527 627681.5523 642991.7438 957460.9221 876233.6272 1012361.942 0 0 201498.0928 218557.7484 0 0 883261.0149 925565.8265 1315365.365 979562.0256 1240283.214 1230879.816 1193962.608 1063253.412 1205078.814 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268824.1889 239974.4146 0 0 271344.0335 256074.7881 251794.8569 0 191428.2892 0 0 236003.278 295402.5561 229598.2559 0 258733.6546 245732.5268 247041.3642 285748.2533 229088.2227 210996.4883 318634.2413 266109.542 301764.6702 254884.9489 268223.4767 253231.9893 233939.9747 262390.8476 269303.3284 297228.149 0 280926.8229 0 0 0 0 0 0 419571.0927 385595.1978 267629.3531 316299.2136 267155.4384 274657.7817 314818.3282 0 260428.5919 271330.8485 300207.004 295980.1552 217016.4425 262335.87 219752.2226 263064.3669 0 205499.9247 0 0 253738.562 239707.5547 279968.3675 293731.8675 293213.4336 269216.6408 299007.9868 226662.3683 248693.9167 283067.7433 0 271860.9018 282593.0453 275758.2298 225942.488 0 285602.4686 277306.351 238804.3752 0 280588.2426 281684.9047 3094013.296 0 0 0 0 0 832625.5245 915810.5874 695012.4794 0 473132.573 581418.1942 445486.1897 483825.6922 651367.5845 492881.937 278148.2252 0 402553.9512 399821.1016 0 409088.3626 578432.3434 618862.923 225280.2354 0 493221.6348 23152.96466 253849.2009 0 0 283751.3302 0 234237.2427 306977.8255 425804.438 296568.2422 237774.3527 163077.9177 344874.0306 0 0 356592.7863 40456.28654 0 0 0 0 0 385.0046_233 C18777 Chlorimuron M-H Unique NA 385.0046 233 3 385.0431_157.2 1176528.469 208310.6174 277945.7308 166307.6034 390119.0711 388646.698 370154.0596 1329610.447 485355.0536 629650.6941 224808.2593 388028.5776 1066456.984 1005038.91 279886.3769 347953.006 477702.705 368057.4247 1347763.165 260754.4307 374330.7477 0 538902.1488 362927.302 348471.3304 336697.8723 403944.3327 841730.1574 187032.9061 497499.4454 138109.8917 774738.5603 111668.7412 471410.9582 204438.3835 0 52748.32842 0 0 0 0 0 580455.0066 1472041.286 293730.3694 299735.3182 227693.4352 227961.1952 236250.3951 973862.623 401881.3384 377345.3255 249333.7947 237066.2025 1054975.639 1009378.027 865626.1471 656852.3003 576307.5839 0 450043.4774 436763.8261 801249.7997 0 165580.1744 0 150422.6219 1152186.055 0 0 358335.4591 0 199820.7709 180868.3419 168046.8096 0 409839.4642 0 0 1368766.979 0 0 0 0 115209.0404 0 0 0 1023797.867 0 0 0 163521.9527 164099.9172 300636.2164 292844.604 744115.8189 444416.7084 429009.8967 410250.1751 228058.3854 236309.0125 520539.897 202099.1211 0 0 261957.4272 0 0 445468.492 0 230244.8226 0 170267.2817 259073.7638 1280395.863 0 0 368749.8288 0 209449.543 208102.6446 1284029.901 1310782.899 965715.0037 1100497.507 0 853106.6723 966096.1354 157245.1655 0 127330.1738 678701.8578 0 142695.2008 0 0 235320.168 459821.0724 656303.5523 189652.8984 187155.6117 342583.2148 349384.4924 398433.3442 432256.1955 241873.033 285205.3836 187513.2596 189370.402 1120247.367 600651.239 763904.9251 392030.2846 609319.3651 215654.3502 470774.9769 490248.4285 1141943.739 0 832630.8864 0 0 860103.737 676372.291 1236391.587 251514.7829 222732.9708 200476.7278 0 0 1397829.53 612119.934 85322.69127 499077.2829 0 0 349506.4461 116143.074 322183.6086 0 0 0 0 0 152604.5332 0 258986.7008 271275.5973 402617.4092 0 385.0431_157.2 C04839;C18628 3-O-(36-Anhydro-alpha-D-galactopyranosyl)-D-galactose 4-O-sulfate;Thiadiazin;Milneb M-H2O-H;M+Cl Multiple NA;NA 385.0431 157.2 4;4 385.167_33.7 8741846.05 9528916.038 8614118.295 8017235.469 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 2901301.086 0 0 0 0 0 0 0 0 0 0 8683671.953 8413772.857 10168385.13 7425015.596 9656437.21 10738525.48 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 8657466.392 8394255.531 7062427.15 7273479.534 8257200.945 8640649.198 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 7880011.088 7730708.548 7211086.884 8394704.044 7666340.147 7325139.246 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 7505811.411 7306823.132 7663270.859 12291806.76 385.167_33.7 C10547;C10561 Burseran;()-Burseran;()-Eudesmin;Pinoresinol dimethyl ether M-H;M-H Multiple NA;NA 385.167 33.7 2;2 385.1763_179.4 537674.4834 505870.9454 0 0 0 0 780473.5221 992208.6798 1190455.501 698486.1382 961484.0788 877852.0366 1178431.204 766203.5237 670068.7176 859739.0288 728195.3812 986500.6804 1380025.001 809071.9429 1244119.019 413893.4171 1167456.25 1364329.913 0 0 1093736.071 1452579.37 825515.0898 598076.0605 1274780.613 1264058.067 1101359.847 1275532.108 1510054.204 783242.3676 652551.7887 1124160.533 746301.5156 637220.9914 227547.5535 176298.1356 0 62577.28441 0 0 0 0 287246.3226 728798.7795 336543.8183 382052.253 359680.1562 363509.2401 1508037.59 699053.4283 551529.9951 435574.6781 458394.5874 498302.4917 532756.3684 470049.2099 440228.4779 588991.8597 516092.5494 671341.4395 691783.8756 690153.6083 703623.9687 515255.483 1028138.726 492720.7001 365452.1031 355067.4537 483568.1205 944278.9767 454249.5007 758728.7496 593801.7445 529405.7602 680706.9589 591852.4933 3669257.994 2393262.087 454839.9829 565361.5015 489304.9324 584342.1057 570680.7383 637311.739 531860.9564 554690.0221 328246.618 320271.8086 376768.3642 375262.8797 790732.1147 956169.2892 340770.2452 96694.61037 57505.05434 43649.42756 791730.1299 951291.4967 1549033.01 962154.7281 2145477.624 681100.2933 432787.8621 742840.7277 526658.4696 419998.4017 257957.3067 716982.4649 717003.8531 852901.5101 495825.8437 403004.5513 694812.0362 477465.0966 142639.5784 27556.79564 875514.6085 769328.3203 748873.4798 666693.7598 1084019.82 551034.4694 1972332.195 305143.435 609255.5824 2224436.16 602603.2224 536229.3388 381714.277 790063.1511 1071545.997 372629.502 709273.6603 538610.5519 0 0 85655.73698 132481.5076 1080403.28 847875.0598 496376.4375 404010.2296 382927.7053 353931.0173 856110.7633 610544.9423 767956.9636 3280034.672 502903.4552 520040.8065 322614.9562 367553.3443 1026893.12 514865.2083 604159.4021 432447.2004 440572.8658 872629.8056 619415.6271 924804.0278 625934.5467 272670.076 319201.3955 284974.8048 354884.2039 477488.0048 739345.6468 403538.1617 589780.6232 556363.3597 417472.025 643502.523 470789.9757 751428.8705 604691.0144 554875.2264 424890.303 615438.0619 900182.185 198915.5385 208052.9822 362698.333 531431.648 1083466.005 2117020.825 385.1763_179.4 C15152;C15172;C15380 44-Difluoropregn-5-ene-320-dione;6alpha-Fluoro-11beta17-dihydroxypregn-4-ene-320-dione;6alpha-Fluoro-11beta17-dihydroxyprogesterone;9-Fluoro-11beta16alpha-dihydroxypregn-4-ene-320-dione M+Cl;M+Na-2H;M+Na-2H Multiple NA;NA;NA 385.1763 179.4 4;4;4 385.1896_226.9 486285.6603 0 0 132222.3284 0 0 0 0 45606.28356 0 0 144018.629 85415.06835 0 49387.80011 0 53644.36182 194560.8172 0 0 0 0 0 0 118101.3165 100244.3295 0 0 0 0 0 0 0 130217.9781 233974.1237 61439.81371 0 0 0 190178.6237 732900.0574 13027.60764 0 0 116033.1033 254196.1289 0 0 0 0 0 0 0 0 0 0 350088.9438 0 0 0 0 88904.06864 0 0 0 519838.4502 0 0 0 0 0 0 143774.7668 128691.6297 0 0 150439.0836 200989.291 0 0 93762.09613 0 0 0 0 81198.85693 95485.52812 521503.1053 252813.9473 0 461142.0748 0 47798.55854 145539.1095 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 73248.20737 399762.1985 910680.64 539424.3602 0 0 80435.42991 62977.54889 0 41367.12426 66604.62518 0 0 35869.99605 35729.48729 591174.3571 0 642985.3003 334811.9132 0 0 0 0 0 101853.4861 439298.5712 57020.11043 55652.9203 664492.0055 460588.9727 0 0 0 0 0 0 0 0 250053.0243 0 0 0 89352.79247 58243.26712 150165.7726 0 0 0 0 0 0 0 0 154141.6635 112558.3901 0 355468.8501 96536.14475 80989.38953 0 147082.7127 0 0 856406.7919 160766.7819 0 0 0 0 0 77322.26221 95237.88883 91521.85886 422213.8274 207938.1133 196659.7116 0 385.1896_226.9 - - - - - 385.1896 226.9 4 385.1978_174.6 0 1619567.171 1395367.454 1625709.52 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 1728438.115 1968728.925 2043120.65 1680769.68 2280585.392 2148437.2 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 1640681.646 1657991.511 1111745.194 1582056.308 1324061.055 1269896.133 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 1473313.974 1752827.71 1750560.773 1851835.131 1768467.36 1690661.346 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1639097.369 1957067.122 1570067.938 0 385.1978_174.6 C08022 Sufentanil M-H Unique InChIKey=GGCSSNBKKAUURC-UHFFFAOYSA-N 385.1978 174.6 2 385.2578_208 1341505.997 1311177.241 749834.7186 639832.9149 792622.8658 800191.5162 3133091.925 2251323.255 2598431.35 2542897.421 1617898.85 2108996.889 2904713.029 2173804.827 2762745.664 2567668.749 2261533.916 2226430.232 2329315.282 2138690.191 2078570.37 1783017.166 2886009.238 2692104.859 755612.4165 763255.9097 2735538.601 3438611.182 2151165.606 2725204.825 3018525.525 3222819.051 2880642.668 2880143.108 3117267.247 1765285.519 2859778.781 2433130.49 2778093.904 3113083.152 1550953.329 1794216.399 1438293.898 1492332.594 657390.7399 655539.1425 685363.0652 822885.9066 1144401.229 1417483.704 560469.9594 686346.4405 599347.7841 637149.7891 2804589.019 3109409.146 2451290.979 2240315.541 2550773.816 2327134.387 2244282.055 1893012.224 2033948.655 2035127.079 2211327.841 2435535.149 2755967.357 3787974.488 2162843.323 1928567.604 2260267.474 1934251.467 559631.8564 550404.5953 2456513.123 2747659.47 1974290.446 3113010.957 2059866.866 2194293.015 2649815.252 2876212.294 1884480.334 2495104.977 1725279.35 2258886.89 2218177.937 2171118.195 2273114.833 1956577.518 2438725.02 2839175.756 432670.9206 446902.4191 773804.2759 615975.2415 1483945.279 1745255.01 499680.4584 629895.3826 507727.9527 692273.2613 2650869.196 2498763.716 2750934.322 2579446.596 2211895.911 2634165.093 1973009.876 2454213.998 1814982.541 1632327.719 1726955.452 1427977.213 1927709.516 2232306.412 2129515.785 1888298.349 2076468.95 1787084.126 627538.3986 607134.4298 2092264.552 2649433.232 2658981.467 1797994.838 2417968.158 2355125.959 3356947.548 3019036.072 2461383.475 2731049.108 2693761.404 2395774.406 2656586.924 2265769.596 2597632.931 2672819.63 2947683.147 2974338.838 380126.3957 356436.8021 740820.0536 555530.0905 1984118.183 1197128.66 606747.2348 553325.7574 793180.2726 827310.3911 2497574.923 2446754.459 2164986.211 2973917.666 2222734.02 2110519.318 2475958.09 2650516.338 2413268.97 2423915.334 1855298.991 1771378.487 2135561.738 3595349.197 2148258.036 2828749.64 2470277.065 836956.8374 820457.6825 2308379.842 1870790.049 1994619.337 2329443.55 2216239.155 2842568.034 2026876.399 1736486.672 2339666.125 4468465.047 2269190.835 2024524.343 2118475.72 1990936.102 3160298.049 2172735.574 582731.8267 617516.7994 725087.1996 642789.2617 1338465.2 2247754.969 385.2578_208 C03240 6-Deoxyerythronolide B M-H Unique NA 385.2578 208 2 385.2941_192 0 0 339620.8352 232990.9572 452632.6701 0 0 0 668526.6726 0 852554.6686 0 0 584976.9042 0 153305.0039 523712.5937 0 0 0 412013.1237 319884.9242 0 416395.6037 210404.4515 142528.1953 0 478816.2036 0 0 0 0 0 0 360648.4913 0 0 0 0 0 0 0 249403.6065 471080.9599 507904.2603 202846.5372 406831.2336 0 0 296730.9246 264720.7754 329438.1604 1051444.482 988853.0421 135149.803 103659.3669 0 203260.9732 72731.3657 172631.7436 190569.598 139813.6846 73667.72334 406695.7723 270607.3785 206363.1778 1835449.213 1680606.595 156198.6037 104033.2895 140268.2573 69945.13424 624328.0712 616366.5638 161219.0654 129173.8081 136359.5528 108569.1463 27161.44394 113505.1512 186495.6456 473660.0772 167112.1544 235403.3771 107926.2024 247765.6666 99263.94256 192637.7343 115628.5582 143516.9572 87714.0748 281950.5455 603410.9612 572638.1971 260137.2618 258509.3165 237428.2276 394101.3203 622126.5555 628460.4423 259570.7183 313641.6864 0 0 0 0 0 0 527675.9211 483212.7643 0 0 0 0 370083.3096 15513.87539 0 257666.6827 0 93853.9941 246194.6693 252123.0143 0 0 372218.3788 0 493959.4308 274369.0086 377363.7134 398684.8145 177584.5175 303916.2718 282496.5356 0 1521571.104 172584.8593 934220.7082 0 273901.6303 535356.5555 12198.60008 246082.7565 0 158984.6053 584893.3468 0 0 194505.7518 278240.8973 349850.1736 0 0 0 184607.5653 142889.8468 492919.283 132109.8928 212543.7255 186129.1149 0 0 0 0 0 0 409392.742 335177.9121 176268.7257 190405.456 379495.1242 213313.4361 0 0 0 0 0 118277.2875 256020.3569 0 0 0 0 0 257945.147 0 0 0 0 1259711.879 0 542531.1056 385.2941_192 - - - - - 385.2941 192 4 385.3093_292 1880294.515 2043414.585 1931536.234 1910148.509 0 0 0 0 249997.2774 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145266.828 0 0 360938.6819 0 0 0 62469.44995 0 0 0 0 0 0 0 0 2407362.412 1995304.593 1617628.005 967094.7686 1986809.336 1974364.605 0 0 0 0 282172.7589 146955.743 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 0 0 0 0 0 0 0 0 0 2352100.272 2499821.248 888020.2829 1088555.257 1945640.736 1949441.644 0 0 0 310329.9899 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334495.136 0 0 0 317629.1841 201595.0511 0 0 0 0 0 0 0 0 0 0 0 0 2267663.415 2179504.086 1181878.983 1266622.974 1982622.31 1935241.465 0 0 0 0 0 0 0 0 0 0 256744.4261 0 0 0 0 0 0 282073.8993 0 0 0 0 0 342765.397 310697.7107 0 417737.6469 0 0 0 1228629.708 0 0 0 0 0 0 0 0 2450332.239 2558293.941 1704425.191 1916338.67 385.3093_292 - - - - - 385.3093 292 4 385.4791_19.9 0 0 0 0 2340965.33 0 28909.49631 55181.46979 227354.2818 817621.7716 31596.1918 671957.6474 0 395978.2223 22927.85026 309918.4252 577458.8488 238553.5987 38162.98685 971450.697 187811.9254 24314.58334 0 17491.1634 575159.5487 1051141.576 198791.4887 1334667.837 0 0 361030.4101 103272.0899 232497.1037 713554.4778 600337.4251 360204.4909 782468.3399 52319.881 34500.4285 24143.8688 43612.33289 841647.1711 782465.1444 625620.6307 481509.1608 0 0 0 0 358787.0498 310420.6383 909830.0481 471571.774 482506.5791 149114.3544 134478.0061 153838.3384 121901.565 154049.7453 494634.3483 563946.4693 132581.2841 117551.8238 181557.8055 121203.7474 1299113.897 304994.993 151507.9701 150334.5743 164501.2847 155813.3334 151999.9717 330943.534 1216971.996 222159.1182 204098.327 171641.5974 153907.8755 158933.7696 137503.746 180590.9246 164286.3834 152224.3076 168726.2784 1587107.794 135655.2457 188931.1901 170648.8585 151068.034 230646.4949 169507.6105 989817.1709 131447.7236 368566.6296 2055973.424 106053.2086 942382.3476 66410.69628 0 94268.58877 340417.8562 766278.9268 114897.2843 122097.7725 677546.4112 157741.5621 1514228.91 206458.2362 153698.6207 0 147232.4941 189852.5108 1284230.189 114436.28 380129.1352 156495.0197 176817.0725 367101.6022 166114.5324 194941.4494 162673.6427 136288.6341 489793.6606 340140.7543 248340.9788 110945.462 182461.8791 161336.3973 673618.7209 55872.08739 143793.2687 447412.4675 1543008.395 144427.3576 861101.0267 743554.9083 250499.5442 398893.8421 145202.494 188603.0559 141193.2542 103779.9236 55352.83341 71287.8558 1362524.368 0 0 694227.9505 74257.19958 39841.09451 1463147.619 63771.71903 50903.28455 90177.11992 75595.47166 81086.6964 107175.5514 62437.87698 56934.57033 464451.9101 140529.2545 511707.8558 100938.8733 75237.44461 822315.4492 635995.999 61379.09958 549547.9721 83812.37363 1323502.572 465196.9608 321929.7595 471702.2599 572270.4063 486841.6893 1066044.879 112600.3257 169194.374 136600.4212 106318.9446 507128.0093 375721.2091 338051.8504 330472.4702 64471.66392 799310.2985 69892.00816 0 1449734.089 42183.3727 563118.3651 385.4791_19.9 - - - - - 385.4791 19.9 4 385.7149_31.6 4660192.022 1606848.451 1203853.314 2485717.304 1345045.214 4820738.69 1002703.67 2357374.263 1515807.306 1751291.528 2703394.057 3123883.746 2385196.188 2043672.741 2254439.932 1807418.978 2073545.304 861445.3111 1928117.985 2666508.076 4256559.893 3386223.675 2208171.092 1739244.948 2505691.162 5210784.177 2552350.412 4616086.873 1394771.103 5136260.821 1860688.728 1104597.722 4031454.911 1797902.467 3031061.106 4741602.992 2579705.659 4757693.217 841586.8358 2394759.293 766784.1593 5920890.078 1724825.74 3409899.447 6565937.879 3099565.954 12258579.56 6164234.997 0 6348778.65 4431987.99 2719255.83 1466726.81 1398584.994 1989357.156 1564418.273 3976251.3 1967428.398 1872007.854 1928562.365 2140637.549 1865963.223 4146080.228 1862399.141 1824928.585 1595732.653 2272565.508 3475251.616 2060088.374 1787486.493 2139592.865 1945143.077 3540050.518 1318320.453 1974225.386 5255004.363 2198729.47 1867772.958 3271188.5 1924234.771 2598384.757 2571685.683 3393239.267 2993270.497 2253498.093 3967506.106 2472601.82 2309018.689 2228561.059 2389118.604 2027921.631 3689591.95 3614564.294 6088061.016 3440870.11 13103102.82 5252492.274 3139296.444 0 2767000.266 3265274.52 1186990.392 3042223.417 1777308.623 4198421.225 3351893.29 1707967.348 2327285.77 2219713.783 5096278.042 2874149.03 2025630.472 903525.4708 1743446.702 1501490.418 2063413.765 2211530.246 1751000.736 1458148.635 1254989.001 4698263.7 1554095.12 2195638.888 1902185.171 1474683.44 1707738.102 1954018.066 4728718.104 4279061.153 5011816.396 6125670.194 2187963.054 3241189.373 4210124.236 5870645.678 1448557.227 2895174.015 1992389.442 1706956.042 1764278.119 6846371.38 3525306.352 981279.5284 9175264.893 2526907.27 7084493.475 8325210.741 3109090.017 1647194.758 1685905.22 1170376.63 2158958.853 1648301.546 1670928.601 4442143.907 1500227.375 2835047.173 7534973.505 2777002.507 1324311.353 1014365.107 1400032.399 7810432.456 7068805.855 5494397.1 2002052.388 1822068.056 1612443.735 1448784.134 3783943.813 1343530.791 1202918.007 1667670.336 3642263.544 6004324.933 1950474.728 2136119.951 2227714.13 4474599.602 4024893.065 3626965.029 4467672.744 2216363.264 2321673.597 1772338.056 1568326.283 1327072.035 2880765.459 7279280.901 261059.4543 2919694.449 385.7149_31.6 - - - - - 385.7149 31.6 4 385.853_155 0 392355.6238 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304660.1449 392943.1096 0 0 0 0 0 0 0 0 0 0 0 0 0 0 434931.3812 0 0 0 0 506606.9418 298480.5647 0 0 72852.98998 0 0 704769.3372 517951.4631 0 0 0 0 0 733911.6697 744103.4474 0 0 0 0 0 0 287569.6936 502039.8509 0 130443.6949 0 0 0 321880.3229 0 0 0 450086.2 0 0 0 0 84359.8808 0 0 0 0 0 0 0 0 525604.4691 0 458039.8362 0 0 300762.4101 408767.0477 0 342631.8342 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1848132.361 2491623.273 2273934.086 1139348.805 7347185.849 3157729.282 4610220.514 3115541.765 3413374.737 1089398.033 1764636.995 3808080.614 1355721.65 3474020.52 8376673.021 8273803.214 0 3251138.279 0 0 1150634.453 0 924102.9302 768526.8899 10820221.67 1554518.283 2255578.366 2186949.261 1517909.735 1539846.65 3807451.603 1839964.759 2930559.339 1124804.346 6117135.151 3943953.265 1170813.282 752690.5624 1539961.112 3530661.516 2747782.166 3701320.347 515667.7555 384667.7675 1834032.851 2205535.672 2347710.7 4182471.6 1155909.212 2273499.095 5043490.387 2887103.191 4737228.014 1674532.494 2477780.439 1253031.157 2546964.281 1661480.89 845412.774 1554766.785 5244706.879 1485098.993 5687940.306 5447877.748 2360836.353 0 0 0 379624.1072 1412182.696 243204.676 145906.2669 7872191.237 109850.8239 400526.4875 231232.326 2087966.884 2321132.315 2216872.002 5004655.251 1361327.345 1579265.671 5738454.786 3395328.585 8015070.946 4100615.288 2507164.662 3377149.096 3234476.008 110535.6172 153396.1572 4289881.845 3672238.217 2009653.899 294778.3531 3829410.781 4426778.867 4830251.016 3392421.945 1360084.909 3981089.105 4020235.325 1195729.865 3689410.577 2194829.527 2512805.436 2391104.506 4526308.621 4052307.996 2054830.098 1300513.513 0 0 386.8754_38.5 - - - - - 386.8754 38.5 4 386.8834_69.4 0 0 0 0 511118.8198 539184.7159 494867.4847 385427.8844 358844.9444 492309.5721 469094.8528 334065.8113 230444.2081 460663.0965 350508.1628 320582.2578 215723.1386 277139.3625 307645.0753 453005.7215 305060.4844 487896.6305 418630.9481 932531.2671 370770.8427 496590.5453 261163.7028 210115.7219 406587.3098 438805.7675 346322.1644 359762.6769 363496.2119 435761.2433 392345.0263 279093.279 341887.8801 234983.7826 219337.155 220351.6406 231965.9367 187534.1668 257757.4213 142173.6374 283490.2136 209011.5972 0 0 0 0 0 0 305830.9707 326937.0332 399086.6906 269995.5828 404918.6534 493601.7953 406165.0452 465157.52 282077.1377 305474.5936 688829.625 0 325060.9491 313560.8271 221354.7491 0 205189.7066 425949.5426 393092.7805 339724.8458 264068.9574 251274.6483 374324.9787 444529.4111 337590.2955 342759.6196 373773.7079 255579.9435 328299.4331 336589.841 333976.409 402990.1336 455124.2053 262146.9341 286193.1076 392552.1824 368182.5781 435504.9035 361905.608 301422.6602 312403.5296 358052.2806 0 0 0 0 0 0 509449.0867 287932.3987 325177.7092 260734.0039 337779.0544 311619.5839 317523.8296 289756.5776 339808.7745 829046.6002 276114.4987 750108.6158 388902.7438 283691.4813 197019.1016 301067.4998 297998.8553 342323.3984 197343.3357 371015.5862 288465.9737 421682.5976 323136.4093 366376.7945 181679.3169 221045.3575 606615.8325 348601.4542 340047.2458 0 293326.7717 239021.5348 248498.5077 310183.6899 339596.3577 337549.6298 309503.3772 320398.5126 396350.7203 335569.8475 342887.3704 304748.4257 0 0 0 0 0 0 317391.5218 331348.131 371665.6091 322192.2647 322363.3524 341081.9379 347733.3956 341103.1013 338801.0312 0 957182.2846 274326.2552 384972.4804 344858.7253 383159.0488 381178.4853 0 307870.7341 307289.8268 310380.6808 294547.8419 236454.3434 0 0 0 242199.926 0 0 0 238210.3172 0 243303.1949 252986.6644 0 0 0 0 0 0 0 0 0 0 386.8834_69.4 C04623;C14187;C19166 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;Benzotrichloride M+Cl;M+Cl;2M-H Multiple InChIKey=YVGGHNCTFXOJCH-UHFFFAOYSA-N;NA;NA 386.8834 69.4 4;4;4 386.9228_25 0 0 0 0 2771378.151 6108335.49 2465305.976 2031824.516 1390563.049 5297604.791 2862410.919 3347979.947 6356817.815 4531408.966 2619634.84 1762043.679 870228.8747 1372046.307 4278478.464 1585819.627 6557139.573 4866489.155 2682417.642 1235857.789 2054598.472 1388495.769 2537115.116 3689300.694 3317351.02 1861332.291 1568883.42 4088210.461 1664083.934 1663426.829 1493946.396 2182031.403 2768391.589 3245054.583 1333924.009 985666.8821 2039689.997 2067855.059 4630606.037 1643430.219 3791750.1 1387996.58 0 0 0 0 0 0 0 0 1159017.08 0 1619735.495 3347275.228 3488538.017 3214885.695 1274305.217 1449596.187 2669851.711 1269394.822 1693295.636 1256875.177 0 1750218.948 1588923.48 2602127.763 1529530.988 714573.5219 0 0 2483236.708 4209852.237 1571276.663 1385092.317 3303718.821 2920307.21 2329536.869 1262113.782 4101521.277 4596625.064 5018175.664 11077654.29 1795698.824 2414877.785 1713908.224 1802489.071 2902992.225 4468051.458 4710317.797 3796972.171 2766171.353 0 0 0 0 0 0 0 3403937.902 0 7630399.101 1233974.166 1948694.584 2032256.671 3318203.44 1585453.262 2977074.652 373596.4926 3056085.276 2914602.388 1280628.436 402260.8121 2235308.964 1963377.531 1901970.156 3795416.335 0 0 1924423.873 2312028.614 3365343.383 1297198.952 1666839.216 1378075.847 4449773.388 4515052.784 2947236.866 999205.2878 2554001.992 4282366.078 6669707.167 2388232.942 901881.0699 2537547.988 2936898.669 2673765.728 2347146.999 5598627.954 0 0 0 1543666.306 0 0 0 0 2908126.512 1639393.882 0 0 2124072.189 2665948.881 2081038.757 3549255.816 500947.9329 3239574.469 5125725.868 2353173.554 3920125.025 1848482.071 1765981.975 1865322.222 1979993.924 0 0 3179102.416 1014766.462 4166878.575 3726395.538 3117597.399 3897320.296 3623403.834 3922260.667 713670.6417 3099329.805 2425048.463 6447757.986 3449553.737 928267.3149 883149.7909 3494249.533 4144007.813 0 0 0 0 0 386.9228_25 - - - - - 386.9228 25 4 386.9372_26.5 1331708.621 1571368.863 880629.2525 954146.7358 1556448.15 1691879.779 1340242.038 1577669.473 2354558.194 1406586.854 2423777.722 2147287.677 0 1990201.637 2184674.38 3210747.756 6492830.143 2801760.264 2028792.52 1780290.592 2677507.62 2106343.872 1241518.081 2707117.886 1914289.905 1671793.086 1753438.113 2004656.166 1319284.465 1698108.992 1048679.582 2169911.414 2009809.883 1697261.631 2012812.606 5492095.116 2034349.421 1400764.186 1550829.762 1566510.647 1228945.082 2757230.461 2945503.894 2044021.165 1616514.363 1824023.767 1292276.424 640573.385 2611465.024 2201711.844 655399.7008 504747.0577 2186489.364 1837587.052 2781592.026 3095041.342 2864837.79 1868952.386 3370786.985 1394985.119 1931838.52 1494695.209 2007969.368 2964438.715 2469243.769 1297699.243 1668521.113 1248280.293 2184087.736 1976400.385 2029526.425 1818208.024 2114357.715 2315143.585 2272275.282 1718080.096 1844710.626 1350407.444 1021996.89 2052981.068 2369305.562 2059514.399 3374089.411 0 2640849.485 0 2320143.338 2275071.409 2358683.441 1701436.966 1501957.686 1738636.599 1464101.934 1344216.289 415127.757 2486555.816 1994165.279 1251112.741 1042499.593 833482.0364 1744703.952 1993947.126 1913273.523 1204155.036 0 1402997.117 1370276.02 1837576.728 2224176.863 2320470.129 2702980.89 1736949.84 1947932.575 1998412.541 1479172.995 1514862.468 2323162.964 1415307.219 1924709.166 1392570.27 1892562.561 1773998.452 2100631.366 1842672.862 7148521.03 1967675.959 1732809.581 2059889.52 2340557.241 6216044.064 1743170.023 1832571.933 1921079.665 1698143.913 0 2146858.108 2650126.885 1963834.65 1700707.755 1776540.413 1542339.61 1612213.888 981306.6794 1045790.072 1687182.01 1453660.963 1257525.385 1389006.181 2827670.156 2602103.566 2402695.021 1789579.134 2294502.057 1643966.406 1307389.903 1307482.416 2092430.05 1447259.869 4696452.102 1088070.22 1385204.305 2297191.918 1296090.338 1975886.463 2742227.707 1964475.229 2718310.979 2826016.151 2424348.472 1388654.355 5074374.528 853629.4712 2142825.111 3665315.844 1821627.586 1479277.017 1928751.52 2636348.949 0 2753108.164 0 2305150.767 2320383.033 2117222.139 1506725.093 1443491.634 1721336.469 997324.4409 720777.3464 1758030.854 1050694.842 386.9372_26.5 - - - - - 386.9372 26.5 4 386.9586_22.4 0 0 0 0 0 0 0 0 0 875706.6194 0 0 0 118979.3875 0 0 0 0 1316451.429 116935.2136 0 0 0 0 0 0 0 0 590504.8598 0 674088.8591 2270567.127 0 0 88106.257 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2730012.33 0 0 121037.9241 0 0 0 0 0 0 0 1313775.659 0 0 0 0 0 0 0 0 0 0 0 0 144266.622 126882.9041 0 856835.2319 3907438.212 973743.4867 0 131526.1537 0 0 1334935.376 679489.8806 161085.3824 0 1031087.209 0 143671.2986 0 0 0 0 0 0 1773923.407 0 0 0 0 37353.35433 291501.1174 0 0 3270698.354 117108.652 0 408372.5145 0 0 0 328984.9749 1245571.609 0 0 1204360.277 1256794.398 0 997323.673 0 0 0 0 34026.71314 0 0 294173.3435 0 0 0 0 297524.2777 0 0 0 0 0 0 0 0 0 0 0 1060921.663 0 0 0 0 0 0 0 0 0 36055.61963 913172.011 0 23096.80238 2269429.484 0 0 0 0 55635.06964 0 0 0 2176748.646 0 0 0 0 0 0 0 0 0 0 104221.3244 0 0 0 0 0 0 386.9586_22.4 - - - - - 386.9586 22.4 4 386.9674_83.9 0 0 0 0 0 0 128015.6106 0 92403.5029 35045.52095 51451.63171 0 0 0 0 0 0 0 0 0 0 145312.1381 92035.38491 0 0 0 77281.92775 0 0 123983.6467 0 0 0 0 0 0 0 0 0 0 0 43990.74233 70439.58606 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182887.4561 141508.5297 122866.5185 0 97110.98438 0 53560.66061 160532.3135 81493.86777 0 0 97045.87384 0 104337.9931 0 0 132137.3184 219972.2245 0 123117.5471 130241.5295 67031.48271 147792.6122 126526.8292 86095.01277 84406.58397 75517.81823 144835.4431 159943.4423 75470.75037 94746.60878 104551.3674 108604.1718 181560.6653 0 0 0 0 0 0 0 0 0 0 150659.6286 0 0 0 0 0 162785.1336 0 0 0 0 0 0 0 0 0 0 0 0 0 0 48054.05982 0 76954.73977 0 0 0 0 0 0 0 0 77591.09483 80485.70822 190417.9162 95619.19407 91670.94069 50869.52989 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 80916.22955 0 121654.5256 0 0 0 0 0 0 79811.8313 0 0 0 0 0 0 245036.6937 90780.02503 0 72727.73043 0 195457.9163 108931.6062 0 0 0 0 0 0 0 0 386.9674_83.9 - - - - - 386.9674 83.9 4 386.9868_26.4 831518.1291 8204143.518 8292333.457 8330202.537 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 7045015.01 6382051.21 4894634.329 2869034.896 6145981.431 6567511.829 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 0 0 0 6155626.332 6232649.183 3606213.892 1828307.467 7213890.674 6227981.7 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 5681219.371 4207416.862 5855258.647 5640040.103 6319044.146 6685184.332 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 7262413.203 7140334.551 5411265.348 2389843.079 386.9868_26.4 C12836 2-Chloro-3-oxoadipate 2M-H Unique NA 386.9868 26.4 4 386.9961_33.2 0 29683431.59 28827736.76 27990915.59 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 22918396.91 26368641.37 32085147.23 31376570.78 28383875.74 28033159.11 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 16942649.66 23227304.09 27630535.13 28482353.28 29097552.28 28795829.43 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 16297513.64 22775569.01 24251803.15 28871774.71 26869153.86 27484940.61 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 18687799.01 25177937.43 27591640.78 0 386.9961_33.2 C14346 Bisphenol A bis(chloroformate);22-Bisp-(chloroformyloxy)phenylpropane M+Cl Unique NA 386.9961 33.2 2 387.0013_233.1 0 0 0 0 862734.0119 783723.6368 600078.4204 553817.0974 583189.9885 582312.1722 566991.6068 549641.5678 478129.8584 499547.9244 463794.612 488826.7247 478773.7841 495131.9669 596765.4534 487719.0127 552710.1117 606135.2444 0 487955.9904 529740.8857 580184.6387 514287.0317 610777.829 550592.0211 616018.578 581561.8334 539150.9901 453048.3526 584973.2233 597333.8368 636316.947 537736.569 588872.5512 445404.7764 366808.4314 486782.3605 0 445407.6819 540297.9261 456027.5532 480846.8399 0 0 0 0 0 0 824868.181 790400.9346 682335.1702 597813.5569 571579.1512 609065.3954 617308.5605 514529.8933 522102.953 0 547582.1995 595947.4551 509591.5327 462609.0968 511465.9924 561607.7074 501288.0597 539835.9186 572104.8783 373559.9702 485081.6365 557642.4664 509580.3889 534547.5103 507809.5013 489434.2899 545991.9078 487247.4749 488833.178 460093.8662 505116.2971 547783.772 557099.368 554494.9866 612265.9722 588415.5292 484889.8969 527035.9056 490781.7115 565636.5339 483343.1973 488834.8168 0 0 0 0 0 0 859136.96 774474.8814 639949.9999 626052.0326 593054.9197 613931.6335 569734.0941 531642.7351 641946.0661 480444.7064 551186.8965 482750.8757 487115.8448 447067.2716 475999.8947 497083.3439 583296.2946 549634.7768 547327.8946 248086.2045 549379.209 531363.6422 510646.2573 461143.4591 519182.1136 530861.2395 536321.0152 498771.4456 512841.2172 395407.6526 543135.0862 458866.1614 541998.3978 606510.9009 518094.7922 0 542461.7703 580226.6299 509115.7022 575117.7698 530408.382 541748.1766 0 0 0 0 0 0 793212.1211 821741.1541 675970.7499 665214.804 604821.5792 572232.5322 535947.9596 504376.4186 613402.076 684576.861 544427.9129 542852.6333 618062.4069 564453.7336 548724.7856 530344.9046 641328.1424 544941.2294 568967.7391 585768.5131 535600.2528 338664.8386 449207.3338 430681.4218 479179.8946 473153.7621 445457.9299 495292.1739 487251.0495 563576.3702 427138.2572 492399.5243 504223.0272 527648.6313 452804.5239 403484.0381 0 444487.5306 439017.5523 0 0 0 0 387.0013_233.1 C01346 dUDP;2-Deoxyuridine 5-diphosphate M-H Unique InChIKey=QHWZTVCCBMIIKE-SHYZEUOFSA-N 387.0013 233.1 3 387.0233_27.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 689258.0334 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2947924.105 1303943.488 0 3029126.227 1774912.688 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1597899.169 1124439.27 2001714.435 387529.5852 0 636480.3984 1581320.092 2784509.579 1410694.375 0 0 0 1299049.673 0 3296394.549 2019979.566 0 1489143.394 4685298.629 1409433.646 3025761.149 1926120.332 1970640.1 1948881.087 1571572.017 0 4656231.883 1875329.561 1847107.992 0 0 0 0 0 0 0 0 0 0 1181920.606 0 3567658.379 4871435.671 2420642.232 4715904.378 1387338.417 0 1524169.819 1247203.795 1550533.289 2873540.11 0 0 1650059.285 1419514.272 0 1209183.472 0 0 0 0 0 0 5852919.695 0 521870.4257 0 1616062.181 0 0 1314877.708 1506387.102 2441719.747 910505.7582 0 967163.6779 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3275039.292 0 0 0 0 0 2713620.714 103261.8157 0 14265.71147 0 0 0 0 1704130.298 0 0 0 0 1670220.422 1684405.722 2218773.019 0 0 2281753.91 856535.9322 1646051.731 1789092.465 1905466.768 5130818.729 0 0 0 0 0 0 387.0233_27.3 - - - - - 387.0233 27.3 4 387.0943_216.6 678131.0639 433632.3484 1150522.754 1412068.444 1285411.268 1145971.459 908070.9991 391351.9237 0 517060.9819 402876.5078 1729506.315 448668.1967 461263.038 1250265.526 434705.3411 976931.5516 445187.8434 442505.1566 776165.528 367350.2609 678812.6092 737019.9653 1368845.098 1665554.31 1589597.372 533460.1942 521706.6503 358751.8215 1067495.415 980306.0418 894740.9971 514886.5475 979160.6956 949795.5739 720065.4502 1188155.322 568124.2174 684948.7048 792804.3685 837743.9549 1325768.102 879185.6809 1039980.3 0 329385.4688 3092398.487 3447689.132 5770601.043 319003.7115 0 195163.6157 252282.5736 358357.6347 455223.4473 326918.1917 358163.4687 346300.619 400884.9063 1064211.98 205336.7945 599968.744 469573.9867 2279116.394 683893.7737 812746.0451 1427300.011 971429.2376 842024.3653 1125424.193 1152785.822 958934.9378 1357886.505 1555381.861 839151.6291 1634097.921 1100542.697 732496.3699 1006905.755 608423.0121 1183322.114 1091833.812 822470.7697 1585164.159 735371.0773 1121832.287 715159.4202 1280989.231 1352588.173 1480840.862 1168808.949 1079314.543 708718.1043 970630.8902 2585054.749 3771280.26 6186506.272 1410924.393 0 0 0 117221.8354 1636574.708 1642527.588 1424667.564 2201949.155 1534752.182 2560469.633 1362647.342 1634015.314 345394.0171 176911.6019 659348.3768 209160.1062 164565.9016 1394657.703 730302.875 585367.6385 467162.5379 617698.5136 0 558837.6471 1623516.701 2141835.97 1013348.612 363862.0595 1290031.74 2010916.979 2590735.811 796225.4405 1231978.531 1515396.707 2028148.28 2072884.332 2067941.143 736073.5482 1173124.746 747479.4194 2188080.658 2209759.036 208529.2265 247961.6879 1137327.218 1632964.556 4498359.401 519353.9955 399078.5289 416619.68 505416.5333 834986.8919 446697.5732 1276430.869 800475.858 433985.7411 429194.8364 261301.3147 639389.2492 577266.5853 1434151.364 267569.933 404895.5733 552668.0864 634244.7022 781480.2397 481890.0074 1139996.342 519402.1371 817847.8543 1033434.116 740609.0855 692103.0504 804714.1245 488493.6379 2348064.71 1415924.361 2161710.567 1174933.56 310186.7115 4353084.972 1204412.982 862944.5802 1102875.609 820575.1039 1178149.479 730419.2422 0 403654.4455 2488454.92 2861420.73 5027999.453 1956103.117 387.0943_216.6 C13836;C14647;C19392 CGS 7181;Braxoron;9alpha-Bromo-11-oxoprogesterone;9alpha-Bromopregn-4-ene-31120-trione;Dibenzohrstpentaphene M-H2O-H;M-H2O-H;M+Cl Multiple NA;NA;NA 387.0943 216.6 4;4;4 387.1125_120 975362.4207 692973.4684 467423.7754 285435.8874 245364.3677 221553.0512 338320.7593 305287.4541 206206.5745 339992.7072 333950.2616 920634.5452 253176.8903 257710.6684 187714.605 165435.55 415997.4341 387381.5463 304054.9421 177796.5969 301202.7641 477014.6866 440702.6368 399463.7564 228928.0147 342241.9008 425556.7081 354599.9985 432128.4072 388232.8026 419423.1043 255900.3745 261120.5199 420086.6821 381754.4065 0 459525.725 520773.2859 253320.0623 487984.7672 386728.9611 302173.5985 459659.7811 329125.3137 335334.7932 605804.8158 240628.9692 289300.9935 179580.3476 575037.6654 340890.7413 382590.2074 809754.18 649320.347 261560.2549 229107.22 345120.6111 280067.9379 588437.8608 275172.3443 396130.1967 418421.1297 583382.4454 564595.1745 0 240778.2158 373686.2514 439786.7787 94424.72201 482189.2203 314246.9679 246514.9767 447972.1374 549852.7165 474929.5461 487486.5714 592310.4348 425003.8645 498843.9319 333386.728 254186.8228 278168.5021 234606.0507 294464.7162 429378.3349 624244.5495 380532.552 202251.5526 60292.55703 448163.2026 148782.1535 403591.7511 248907.0962 453605.5549 554405.4342 380646.7104 289940.6382 396026.2432 519663.5584 472185.151 189557.0882 421073.0386 227021.456 678307.4963 414863.5097 434476.0855 378067.5119 324899.0478 231355.8356 0 303376.419 265493.206 334025.2691 499671.8683 229787.7653 307242.197 413751.7876 333219.1406 245544.2173 334191.9903 521588.8354 505588.057 334407.7253 141441.5014 303615.1756 513628.5484 437353.4185 180173.5443 631700.0122 389711.2604 399700.7931 444337.8852 809974.5347 194883.626 322139.0509 473874.2706 608421.9838 191237.2962 423981.5622 217911.5725 364217.3998 566023.1886 392084.3453 372898.4124 138984.8702 432639.6318 288468.4353 281537.1145 451596.6533 225835.1058 470720.7318 97051.67452 260597.3635 304191.6866 119736.7765 282919.5367 295719.8056 270958.6691 172073.9766 143974.7879 408623.9056 427218.6845 212096.6422 220139.3892 497521.8843 246884.9704 534095.3551 330324.6112 393993.2137 465789.6353 544000.4272 325449.4291 672487.4781 292305.2571 454788.9165 270639.3056 205718.2904 356493.8973 343362.9448 489861.6189 663950.7639 577569.9598 684747.8133 932162.6202 409157.6646 230148.4002 227623.6788 626737.8799 390058.2845 493425.0436 198102.2762 387.1125_120 C03292;C15424 Mercaptoacetyl-Phe-Leu;Estra-135(10)-triene-317beta-diol 3-phosphate;Estra-135(10)-triene-317beta-diol 3-(dihydrogen phosphate);17beta-Estradiol 3-phosphate M+Cl;M+Cl Multiple NA;NA 387.1125 120 4;4 387.1826_164 573540.239 219209.1272 64896.18242 77281.39328 138526.9236 148555.8001 168837.3624 256001.2723 0 0 104490.8193 123826.3072 122559.1359 0 72103.88919 121669.2575 0 0 0 0 0 0 550732.4548 439032.0026 137824.6359 143598.2075 279169.6205 0 0 0 636319.3033 0 0 0 0 0 0 0 0 0 0 49467.94136 0 0 124758.9011 0 60850.06968 28757.76259 86604.084 26158.66162 1417.190956 0 75092.81584 197909.1865 167218.0626 130093.2973 0 0 0 0 110394.8435 0 0 225467.2182 0 0 259495.1133 955339.5107 103129.0114 0 0 0 144802.248 122070.2664 410099.7696 0 283519.9753 470925.9493 0 264707.2256 175453.1456 66201.37258 102064.5646 302712.7806 0 123786.7051 224901.8674 156583.606 0 0 0 214212.9871 133067.8509 164311.7662 57570.39841 11455.89961 49375.1776 362148.6657 143231.2297 95876.9296 159351.6842 33118.5745 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 55509.61044 131232.1582 94869.64078 0 0 0 0 166585.3573 116963.699 168099.3348 0 0 0 0 0 0 0 0 250608.3979 0 0 0 0 138149.912 44178.45687 303337.16 69780.71672 74226.31262 112204.0981 80230.51017 87402.59761 837126.8319 100957.1321 0 0 0 0 0 299246.9784 157325.075 278325.069 0 0 201402.9214 614444.6848 0 194119.0846 130403.6243 0 0 0 179920.6221 0 0 0 170530.9407 0 0 0 0 0 325578.5954 0 0 84598.73062 0 0 0 65623.25877 47943.58596 65742.95105 129108.9208 387.1826_164 C08778;C10888 Quassin;Nigakilactone D;Surinamensin M-H;M-H Multiple InChIKey=IOSXSVZRTUWBHC-UHFFFAOYNA-N;NA 387.1826 164 2;2 387.2131_185.2 0 16379819.41 12381819.17 12355651.74 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 2693177.473 0 0 0 0 0 2843703.645 0 0 0 0 0 0 0 0 0 0 15787862.53 15323661.2 18621759.81 13480247.92 14644786.76 15090652.19 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 14069761.71 13269194.15 12654280.47 12038787.43 11887929.3 9002825.97 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 12177491.47 13126785.95 15465780.01 14307515.35 13394505.62 11493100.44 0 0 0 0 0 0 0 0 1124538.49 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 15921765.27 13519902.02 15862353.76 0 387.2131_185.2 C15322 2alpha3alpha-(Difluoromethylene)-5alpha-androstan-17beta-ol acetate M+Na-2H Unique NA 387.2131 185.2 4 387.2383_169.6 319411.8023 1366789.282 468756.1987 503105.7285 0 0 125640.9366 0 387024.5354 111082.0723 121696.0577 0 250877.6543 1830932.065 0 115287.4454 332574.3981 101766.9888 140481.4506 196996.1689 0 127865.3315 262269.5533 0 0 166870.6188 0 138210.4115 132140.2886 511014.8578 228807.0287 263376.7805 0 124778.4006 367355.1959 547338.229 0 0 0 0 0 0 163773.7474 0 0 0 554926.7111 512322.9356 1431186.366 499601.4958 253727.3618 235455.1502 0 0 0 0 0 472594.6146 1135502.246 0 0 38979.5027 0 0 0 0 0 0 0 0 0 0 0 0 616493.3669 792939.0515 0 0 0 0 0 0 0 0 0 0 1551443.745 0 0 0 0 87140.4343 0 0 244652.2902 311157.0534 504382.6721 531682.6322 279659.2773 278239.9526 0 0 0 1996156.924 79613.83862 0 0 0 84390.45456 38620.3093 0 122203.5167 155924.7027 207452.4352 0 740207.8971 0 0 190380.7891 0 0 959267.8384 0 646082.4418 74077.08425 90976.16527 0 606953.531 49314.45864 0 65999.48947 0 0 0 0 670259.387 0 0 0 0 0 0 261006.9407 291298.2761 565667.8713 534597.325 261388.3567 255299.6987 0 0 0 0 0 0 941715.0677 0 117007.9664 0 0 0 0 0 648160.8344 0 78462.90855 0 0 0 0 0 0 0 0 368958.9123 0 0 508518.91 0 0 0 0 42841.38079 0 0 0 0 0 258776.5419 261103.4583 626266.2191 230989.1054 387.2383_169.6 C06847 Bepridil M+Na-2H Unique InChIKey=UIEATEWHFDRYRU-UHFFFAOYSA-N 387.2383 169.6 4 387.2516_94.8 190818.979 508112.4179 285817.354 256825.7148 0 0 0 0 0 0 0 66587.93274 72650.28566 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72600.32122 0 0 0 0 0 0 0 0 0 0 119608.076 88959.28265 464339.1671 364435.7359 208934.3153 223811.9779 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198510.8843 196156.9702 321719.1254 232985.6398 220691.8386 216706.4533 0 0 0 0 51791.7375 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171978.5672 170688.7274 455944.9311 290658.5839 274107.3779 0 0 0 0 0 0 0 0 0 0 42869.68077 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 115788.0237 240306.1419 295228.2489 404274.9072 387.2516_94.8 C14305;C16937;C17002 4-Hexyloxyphenol;Cnidilide;Neocnidilide 2M-H;2M-H;2M-H Multiple NA;NA;InChIKey=UPJFTVFLSIQQAV-UHFFFAOYNA-N 387.2516 94.8 2;2;2 387.2537_204.6 0 0 2209441.534 1001759.747 1051557.856 661628.6817 1110657.015 725036.6046 1440332.413 1265084.631 1199724.722 961899.9729 1216703.729 1361935.855 1082765.642 1117630.076 1329507.15 1522093.804 1111903.232 1644619.642 1663982.908 1645712.318 1761107.628 1321672.162 1843146.004 1787356.279 1545593.971 1724689.457 1910821.252 1545553.841 1989305.487 1490123.107 1929176.028 1571929.862 2110165.049 2309571.658 2094433.568 1413572.538 1718949.527 1590243.199 1039261.87 1976907.431 809997.5073 1601514.119 1882737.952 2067754.389 1231805.34 748322.5989 606891.0664 686289.1305 398202.6806 688335.1639 1813769.045 1541676.285 1502875.66 1584970.434 1437935.658 1148018.216 1710418.704 1182596.912 1722205.825 2311614.581 2652976.443 1670182.957 976720.0883 1613234.39 1155213.369 707081.4512 1210670.612 788377.8504 1342937.712 1465578.577 836188.563 2084766.352 1407415.864 1945368.68 2050048.716 800257.4809 1334764.401 1316212.908 1946507.072 1967787.075 1998031.435 2145936.849 1679321.86 2106866.025 2200717.2 964796.8212 1845009.715 2321855.569 1717272.444 2233559.509 1625238.995 1702645.104 1219725.732 809026.6939 771746.3677 657522.3097 549174.0241 0 1715805.244 1884580.961 1636223.076 1204116.894 1659948.962 1809471.922 1287763.405 1838937.488 749079.5115 1771519.131 1829511.172 992506.0089 1707346.313 1206871.705 1766774.201 2063107.826 1568707.162 2093878.441 2041886.904 2037663.623 1573995.385 2146159.714 2122951.921 2075034.623 2016052.779 1136703.175 2146466.457 2061044.114 2047597.518 1954802.831 1967451.03 2162784.285 2164570.475 2399918.996 2053984.079 2176566.536 2130887.503 1537428.349 2121285.397 2442743.959 2395109.131 903774.1199 1668552.916 1375915.822 1191462.51 933349.53 710906.8934 849057.5573 1587563.474 1828792.952 1548635.414 1277623.906 2402349.11 2087031.084 1469035.022 1906123.938 1990807.089 1897227.72 1835440.712 1323314.158 1820979.922 1214391.46 1833950.812 1857154.768 1395612.831 1954373.738 937917.7001 2137225.092 1068099.717 1954502.279 1893074.812 1990815.07 1418655.47 1957982.843 2041533.358 2022464.497 2142454.205 2406658.204 2438108.978 1554554.255 1438069.623 2319030.168 2152856.853 2013046.85 1920079.971 1511282.33 2377923.594 0 652400.7988 1074619.364 1440735.624 387.2537_204.6 - - - - - 387.2537 204.6 4 387.2732_228.2 21488260.72 1776062.943 4066948.336 3606509.716 433397.7405 490683.5519 416687.7478 391457.8787 483739.3586 243467.8324 296603.528 245082.2707 373559.8515 478205.4804 259418.7326 370907.3229 274004.9063 261376.0121 280743.8048 394197.6794 387810.9936 207898.842 209424.2509 739798.3693 456387.6229 457993.8611 262367.0495 318266.7556 247269.5427 438171.3547 231488.5012 290278.9284 310193.0022 269053.0381 328593.772 271263.3484 428857.6331 307578.5455 249224.6745 356832.2872 358334.6578 379258.3169 355301.9973 289057.1175 320811.4141 244197.639 3392370.262 3535507.622 1228479.799 2124783.585 10974031.21 11035702.2 0 0 0 1109149.746 477616.7272 0 0 0 0 264193.8159 1670399.842 798558.791 0 533382.4339 722952.4102 1942500.015 0 0 0 0 324342.0655 0 0 0 0 67023.44607 0 0 591205.4952 0 602566.4 0 0 0 0 686880.1738 967333.8919 0 0 0 0 818302.2617 9251485.595 9677835.611 1399426.248 1133750.769 9135475.569 9178956.856 951599.9851 1647761.672 125317.0344 0 0 0 731660.4344 0 0 0 1065902.026 0 689442.4164 770656.9923 0 292096.123 503111.8305 0 0 0 1424777.371 1242828.365 0 0 340736.5136 642427.7557 1203416.334 0 2807036.096 0 0 197171.746 0 0 387848.9812 160995.9691 0 273530.9127 0 0 578230.3303 880837.1755 11196879.65 10092006.36 964332.9512 554286.6605 5223012.466 5277830.762 272259.2871 221949.7651 381691.1714 657485.1516 0 620263.6952 0 0 474141.8572 0 0 0 0 0 0 72137.33337 0 0 0 361657.1391 186771.6993 0 270288.9754 0 0 0 411818.3347 451415.8318 426069.8079 1050561.47 0 381207.1591 0 0 215377.867 331341.3151 0 535089.6745 318130.078 6750616.862 6770970.967 1406112.307 17440779.19 387.2732_228.2 - - - - - 387.2732 228.2 4 387.284_162.7 0 0 0 0 60754.40654 67927.05657 148094.5374 260403.1197 123707.2705 0 51827.92831 0 486841.3286 94547.65563 0 87972.88698 73952.32235 80022.96974 121660.3883 55734.38637 0 0 0 320206.8848 62239.15602 64625.75807 0 74556.19753 96479.79933 0 0 170638.0692 190641.0868 0 477708.9206 0 138299.1725 81188.97758 0 58050.5613 0 57758.2566 0 0 103054.675 95050.06437 0 0 0 0 0 98395.79804 0 77696.86883 126100.7854 0 0 0 0 0 0 0 41840.36658 825975.4455 0 109652.78 258724.4679 459861.5283 0 0 0 0 68689.84842 72425.13738 50213.97811 0 0 929144.8679 0 0 11095.67423 251782.3783 123199.4798 0 0 0 0 0 23544.74428 0 0 318269.0871 70016.44993 38047.68521 74912.7394 67467.27065 0 97273.78657 60004.76276 0 0 0 164032.6826 0 0 0 0 0 0 139824.9353 0 0 0 0 0 64612.69457 0 0 0 0 0 0 0 0 0 0 0 109932.3299 37222.78809 0 0 120363.686 304497.4192 0 0 0 222716.6573 311220.713 0 0 0 0 0 0 132610.9878 0 0 0 0 0 0 0 0 58722.72823 0 0 50976.42015 0 0 0 0 0 24528.47346 50026.52451 0 0 82730.88614 0 0 0 0 0 0 797289.3162 0 0 0 222436.5607 0 0 0 0 94319.38575 157455.0633 244760.2446 0 0 0 0 0 0 387.284_162.7 - - - - - 387.284 162.7 4 387.2913_283.2 12791134.05 14950246.68 12008224.17 7967821.056 8007888.948 8038593.709 7576485.474 6476566.822 11342306.42 7536443.556 8874994.03 10269544.56 8177065.386 8230690.028 10343638.22 9974051.2 9537198.681 10124918.82 10463042.88 13324031.63 11769808.8 11410136.56 11320353.78 11524552.28 16561600.69 17885219.02 9732424.29 10299260.44 9710005.343 9707157.442 13000330.14 11697093.64 12409904.34 15420203.5 14146698.95 13043784.59 13242077.03 14770537.03 14818887.64 16709969.83 14363410.29 13318089.08 14328922.55 14026887.98 23909758.62 25028609.48 17336993.48 20635441.44 14554550.5 7106729.874 10532732.22 5882694.28 5438403.991 10519122.77 7413427.344 7594892.134 5407485.314 7550290.174 7791459.684 8836763.444 8296429.678 14275117.22 22713395.1 17268096.77 16332445.6 16433620.33 16248785.93 8127392.691 8088444.975 11423106.77 14581840.03 15061220.09 11282551.33 16871596.06 8523833.406 12210045.63 18209925.84 13415150.86 6736582.242 14606861.63 11864444.11 15420401.73 15239671.26 13068322.35 16701497.75 14256908.51 8726345.528 13933032.65 15841210.06 20212757.42 16778501.86 17271045.72 15213807.67 18788394.67 8754423.75 9324876.706 13013836.89 7895810.947 3782629.154 6665748.666 1974413.087 12158107.02 7485890.665 7732991.637 13147777 13488793.63 10280296.9 8014578.191 14002564.41 12381638.33 15408335.75 15494483.38 14158522.99 13509097.98 10466949.07 15294914.58 18461345.91 14187238.87 15081468.68 13615480.06 15844428.37 16644959.71 14447682.49 11923587.19 14766997.23 17980992.1 12043130.88 18227217.44 11794741.71 14087539.46 10511307.5 16560045.3 19499420.4 15316804.09 12865643.74 16423367.27 15926311.69 11690778.58 16832822.7 20123865.67 9562602.185 17892352.91 12016911.93 9822628.453 10266595.76 6732887.332 1237439.211 9081567.497 8341452.324 6843994.465 6503584.918 9138753.519 15293761.96 14855398.88 12930438.97 14576023.97 14230227.71 8849175.121 14317947.79 8499984.9 15597222.1 15046461.36 15836436.96 15801434.68 15765743.93 14954220.68 14051563.41 11991930.58 14837086.98 16509683.56 15931649.89 16188300.83 16959111.1 17179746.64 16081549.88 15537969.36 12436848.6 18683866.34 17183633.46 18567982.66 15663963.11 18490538.97 15659737.06 17972663.03 17711129.18 16422921.11 14270096.99 12147525.6 0 12130045.79 9393321.532 387.2913_283.2 C15422 2alpha-Methyl-17beta-(tetrahydro-2H-pyran-2-yl)oxy-5alpha-androstan-3-one M-H Unique NA 387.2913 283.2 3 387.328_288 25276300.36 19833661.84 32228720.67 30094089.07 16682475.79 20136530.38 12093922.9 17486781.19 12091702.25 16714705.99 12603718.63 11859045.78 11737412.79 9458479.522 7977804.432 7442037.445 7334187.607 13855648.45 10758088.59 15555227.11 16091824.79 11336150.07 11207358.2 11126679.09 12594868.93 13259075.19 16301166.29 10884649.72 8025952.742 6048712.701 6461205.751 10616042.59 10440162.86 10608101.58 11063937.9 11395049.3 10879791.89 10982568.45 10705043.44 11163469.19 10248339.55 10813640.66 6794639.943 6976131.526 10996358.77 10121612.33 6620328.728 8753306.117 11343687.55 16070898.44 41552893.24 29302619.17 16422303.81 17532045.29 9680964.507 7370132.299 7681118.425 10650642.74 11478667.13 12332084.7 13040682.83 14412350.72 13240351.36 13287896.9 20925744.43 12817094.88 12268219.8 11341494.18 11598579.97 13760793.31 12396945.17 11648258.31 15219301.16 15279417.44 12212865.72 10763184.4 8028185.763 5895831.289 5747204.417 5049705.271 3774637.626 5354749.955 7098420.19 10004486.56 11819841.04 11438319.1 12982160.35 12936900.47 12401568.91 12105592.85 11974919.55 11560139.86 11157771.66 11777200.55 16305202.44 13335212.35 6171183.571 10996960.61 25672232.64 39865426.39 14563394.32 19014736.16 12678370.8 18106637.89 12442790.69 13569753.9 15060259.03 10751797.95 10903160.95 6547197.128 6785098.269 7242924.767 5907100.055 9567492.909 5976843.664 5310711.85 11231634.14 15079722.97 13991350.13 13452292.88 16512179.85 17360300.32 11979134.44 13261278.68 18558862.18 13832947.52 12325015.94 8126472.425 6246597.622 5493521.299 6621575.543 11578971.97 13155647.54 14717742.88 12954392.3 15784172.08 13256953.59 14251515.49 12942014.7 15202595.28 16736952.26 11348913.11 7620992.963 3656302.988 4745313.779 9014791.285 24725644.01 30659726.63 14366712.94 15368023.89 12360644.59 13493955.83 10746112.05 12811945.67 16378138.54 8912294.33 8791521.639 4525189.609 6688145.197 9321872.806 10109697.02 11682221.04 16590877.83 12144088.26 11717465.36 12838897.08 12527534.67 15172423.56 12334660.57 7170440.904 5011941.491 7645621.174 6454680.676 11878989 13380572.02 13824611.25 13543037.11 24384720.17 23393363.8 11677844.96 12990661.77 11218636.01 10679862.59 5473734.524 7876942.463 8016961.235 9400234.525 10900879.04 25159421.73 14838885.99 18232678.87 387.328_288 C08323;C15398 (15Z)-Tetracosenoic acid;Nervonic acid;(Z)-15-Tetracosenoic acid;1013-Dimethyl-11-docosyne-1013-diol M+Na-2H;M+Na-2H Multiple InChIKey=GWHCXVQVJPWHRF-KTKRTIGZSA-N;NA 387.328 288 4;4 387.7119_32.1 3453999.683 0 5035648.76 5422981.652 4442349.327 2906125.494 0 1848833.231 3112867.101 3875426.133 2963052.375 3019634.253 2797901.681 0 0 3364953.485 5276473.717 3024794.329 2408517.653 0 3844797.407 2718626.49 4827471.852 3449266.607 4220238.409 4034374.596 2538628.412 5116123.466 3256822.217 3396194.643 2431459.682 3229455.199 0 3070852.25 3053715.392 2024378.421 5981651.649 3209828.297 0 5830491.105 5392883.36 3530030.687 4110710.456 4512555.086 4906601.76 5712820.704 0 0 0 5389768.708 3503088.113 3258845.922 3713589.603 3400346.341 1195109.23 1636694.908 3157631.132 1170630.531 3872139.406 4925049.2 1479627.04 1329389.014 3430725.062 3336821.001 4104785.229 1424148.585 2425385.446 3808084.282 5818416.613 4521335.471 1612940.813 1531227.975 4391591.974 2994774.513 1706408.263 3328339.816 1189495.277 1432296.73 3272341.586 1309177.089 3096348.91 2593998.475 4756376.878 4640111.72 1728435.935 2472125.908 2625462.948 2267673.057 2992218.761 1772118.582 3047833.513 1485185.551 5876213.263 3107226.45 4027286.995 1880535.14 5037525.97 0 4123013.063 693716.8324 1032843.897 3174553.159 4539021.862 2666695.833 4318853.433 1334225.654 2188541.08 1717722.027 1587119.235 5758215.999 3907467.514 1743876.547 4270877.294 3162415.814 4754568.904 1562619.875 1345708.026 3488301.782 3812634.474 1070055.336 2975947.346 4397347.223 4093869.925 1484699.328 3903781.004 3526671.647 1535433.819 3820703.894 5512500.253 5237573.446 2913451.326 1710778.564 4374016.365 1692722.947 908326.1988 1295127.668 1683061.811 3493537.463 2321839.898 1752572.577 4336435.827 2591623.953 1167960.22 7532816.282 1849444.618 3951275.133 818177.2454 7640800.281 2615999.962 2391032.122 1758884.911 1559207.445 1928762.81 2358491.93 3732767.92 1980316.975 2691833.429 3402890.944 2672721.925 2475089.092 3474819.913 2558389.653 4915475.891 3644068.737 3532768.059 3073774.17 1399360.897 2045865.78 1277995.544 4144533.965 3115065.888 2577066.06 3762839.219 3294480.441 4211190.019 3350580.642 4197205.945 3848734.381 4043859.579 2950541.908 1898102.261 3054939.817 1355063.051 1043206.585 1884182.395 3454806.517 2120811.713 5698883.384 5577020.623 2578749.557 2607515.292 387.7119_32.1 - - - - - 387.7119 32.1 4 387.8515_147.5 691224.628 258848.8365 375527.6046 130765.5573 375792.3352 227320.2502 371538.0318 350929.9961 269562.1527 470124.532 273344.0774 567639.7006 307771.0502 363755.366 418126.4798 521001.6156 320752.7766 230935.891 416822.6816 395652.9207 379199.9143 456892.9661 412001.6894 302088.8562 262043.3902 467437.5165 375950.7599 427139.7292 587192.9504 405045.0657 410955.5899 356191.5166 404913.9414 445370.567 457174.2423 340047.9141 352861.7021 264922.7491 555005.0194 513246.6638 817935.8583 506332.6453 272763.7383 666276.2515 404494.5088 363359.0974 140550.6618 209125.606 145438.2504 214151.8995 348901.7895 134455.856 353602.5026 306742.3774 393140.2717 424781.4468 345189.4223 328348.4957 472451.7398 374352.5139 426751.5756 427885.6138 517737.1401 576783.2538 540756.2122 296750.9628 472096.0403 450928.9681 565515.718 538258.7687 525693.783 351092.918 202474.5219 570018.0728 529428.9557 369332.3605 508885.3419 486917.9458 358816.5844 377767.0977 534877.983 325231.8595 474778.2244 243836.0712 338819.6453 390098.4505 280697.2346 515712.2125 454864.3037 424532.0634 622058.8099 401950.0684 425824.2631 383276.502 251829.7936 85458.90886 107563.4659 0 62252.36989 51927.63733 482376.2859 421514.06 438902.0302 463467.0214 378234.8191 396077.9232 503992.4628 324446.2834 438227.6912 388232.6854 412661.0468 357184.5732 383356.5697 464907.3831 520894.2399 441186.6595 571629.7344 555829.3576 448645.6008 485963.3032 319395.3114 550994.0069 343080.4964 549784.7959 406378.1669 455578.6295 358442.7619 434158.3633 540834.4247 472719.0234 405205.6892 344861.91 517002.904 404614.9707 600117.1206 419796.2577 542291.8091 378750.5779 558360.0699 479640.1063 318085.4573 385197.4135 83229.14922 170894.7057 81004.69676 181440.2746 204864.5827 119829.8333 194650.3057 123548.8434 273529.5621 300146.1507 356499.5063 366992.6213 603875.7297 268259.3959 495229.3979 288358.704 479606.4928 488089.3579 380917.6134 417455.2844 473983.153 258731.6857 487517.6443 462337.6776 391652.5582 268199.736 437418.3639 536533.7952 511989.3496 576270.4466 546151.4737 535694.0908 245598.5425 542918.3564 589345.5251 619141.6329 423862.8162 558982.8083 539248.797 389856.3819 521935.6358 552579.7429 384449.9871 670918.0888 574837.015 0 101202.0817 0 193898.6553 387.8515_147.5 - - - - - 387.8515 147.5 4 387.8803_147.9 0 0 0 0 213038.6931 60979.61208 361826.0435 197025.2171 406230.8629 245819.3918 218283.2245 253452.2675 265253.2556 197306.6836 317968.9426 27792.24506 305850.3538 502771.9541 256377.5534 376204.2881 170454.8475 173741.1585 271450.906 223787.3517 206706.3318 310830.535 430890.8741 199481.0753 235241.2612 256629.8589 300343.3739 143109.4942 266377.8536 293142.8408 272449.6681 99127.19138 341213.8558 255954.7198 136657.0025 106594.2935 176328.7163 252670.6275 214283.4214 0 120239.394 89168.41384 0 0 0 0 0 0 336101.2402 345524.2804 417382.906 344155.2482 215100.1307 389097.8967 324636.9737 283488.5094 407778.6037 352572.7533 185958.7467 0 0 81006.3132 184097.8097 97705.45791 47581.43433 236353.2044 356359.8038 172389.3743 235676.4705 472957.766 333535.0344 306528.5884 181040.3477 257268.7218 181516.6879 144613.7799 239425.9066 228223.3192 283541.2019 117053.1708 224023.4838 237288.6989 131720.4928 182037.4519 222535.7719 136833.7729 309138.2452 289514.5857 80332.17347 76728.65505 0 0 0 0 0 0 202105.5669 342424.7755 191238.1171 300059.1031 131394.4458 153012.0091 110810.6803 312514.965 216019.7507 182999.4364 148551.7742 85938.49377 211521.9827 0 317370.2076 0 0 219541.66 212493.1041 209406.6507 382244.3972 259497.2022 342100.4611 81273.83144 0 262141.8227 135985.4996 0 0 0 0 195210.9693 0 280503.6696 0 360749.636 0 65118.05166 0 0 0 430136.8982 0 0 0 0 0 0 0 161978.8481 309006.304 324265.1473 0 172608.5999 0 0 0 0 0 0 0 0 255073.9272 0 0 385207.0475 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 387.8803_147.9 - - - - - 387.8803 147.9 4 387.9991_34.2 0 2740982.791 3076198.466 2519695.388 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2508022.295 2603349.273 2906963.305 2914535.059 2921688.637 2350137.8 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 1050598.239 2210816.953 2478027.815 2177466.001 2742751.111 2528474.501 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2035218.584 2468979.408 1926759.641 2445783.241 2449386.058 2454129.184 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 1492264.458 2033120.559 2970769.868 0 387.9991_34.2 C18859 Fluthiacet M-H Unique NA 387.9991 34.2 3 388.094_219.1 0 0 0 0 0 0 254601.5284 0 0 0 0 725948.3165 0 0 342790.2203 0 136378.8479 0 0 136480.1937 0 0 0 0 402260.7235 255221.9006 0 0 0 143230.0812 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 694585.6656 0 0 0 0 0 0 169236.3559 152966.9762 0 0 281854.9338 0 0 0 363621.3302 0 0 534129.7198 142085.3713 218747.3791 167990.6011 159095.4198 134649.9156 213828.766 272148.8096 1022611.717 254077.0643 232128.6516 215738.0455 158250.9858 0 217390.1304 200407.4186 0 232687.4092 0 167153.8959 0 265376.4493 209511.5616 245651.331 160923.1183 147581.3482 0 0 458424.3555 524959.5965 1024989.157 0 0 0 0 72185.03202 249491.0477 371446.3215 238401.0825 655281.1612 241472.4497 580059.8155 229438.0554 244929.246 59073.94207 0 385812.7828 0 0 242854.0544 109949.4356 0 0 0 0 96310.43996 330834.9396 361952.8361 106593.1154 105611.0947 222283.5985 274010.0065 467223.9682 149051.3552 223794.221 258577.9877 531736.6011 371470.4543 392336.5374 143922.896 192190.4193 102837.6753 438832.6179 354463.304 0 0 0 671783.1463 678000.1355 0 0 0 0 0 0 147632.9203 175355.588 0 0 0 0 0 197808.1092 0 0 0 0 0 0 266931.0794 0 155410.3804 187628.5773 0 0 0 0 615019.5855 529254.1971 306486.6489 0 0 732100.0828 219119.0892 0 178070.5407 0 0 0 0 0 0 682685.7634 389956.6294 264819.1335 388.094_219.1 C06888 Cefprozil;Cefprozil anhydrous M-H Unique InChIKey=WDLWHQDACQUCJR-ZAMMOSSLSA-N 388.094 219.1 3 388.1206_21.2 860921.5307 1390881.407 918165.3498 1702851.816 3227568.478 3012242.753 823579.2784 904995.1127 1329632.154 1315225.974 1274054.82 1729489.244 1075553.858 1325467.021 908405.774 1512815.138 1048812.625 1071243.917 884723.0001 941192.0613 1500353.837 1932444.956 2127342.754 1505587.229 3034069.776 2736473.177 907539.081 1246359.059 1659021.236 1425068.733 1306309.783 1200587.7 1443966.783 1285136.016 1483717.044 1766075.73 1687191.994 1691630.774 1242559.508 1326783.462 1737653.768 2068872.055 1523267.032 1323124.835 2823552.514 2919534.876 2026878.45 3507299.677 1245911.469 1236181.809 4091418.021 4388457.588 2037852.634 1761111.197 1145268.367 1164847.691 1143714.72 919488.2421 1025198.287 939879.4301 785370.2356 1177390.606 1990812.395 1077537.853 979922.3207 1009698.196 767283.6689 1307357.766 877331.0587 1692983.176 1095712.499 1609572.965 2094172.63 1971832.395 1145741.316 1381992.954 1038515.536 887273.3282 841780.2265 946051.8937 941220.1545 968910.0758 1231090.043 1361563.47 1115932.889 1071161.274 1075790.43 913349.4785 1207632.154 1662010.184 1222760.779 1363937.789 3927010.214 3825009.468 3488409.534 3409218.335 1471248.202 748010.2303 1393953.17 1707363.724 1872315.22 1449907.135 933572.1189 564713.1902 1294113.764 964801.5322 2211549.388 992293.2673 1464854.593 3771241.808 2735161.213 772230.2764 2920823.46 1094029.179 554920.9073 1068661.248 705863.9758 1408679.297 1370310.864 817296.6937 2034497.362 1917901.332 1646407.564 902753.9044 1082652.316 1422077.435 840565.2322 1625099.543 2052134.429 1207867.79 1815105.96 893422.186 1187656.118 1538602.943 3043687.831 1060455.172 1338051.826 1639224.061 2147843.402 2954746.822 3719811.031 3681974.769 1361514.572 1348207.57 861425.1653 614553.8398 1122494.34 229274.5767 1219716.374 725014.0984 1475850.445 0 437139.6687 306682.2541 2402497.711 1669463.369 1452777.8 1758948.26 595646.2327 900083.979 2827805.981 2510728.123 2579932.596 2386700.807 1352215.139 2035600.441 1192769.719 750193.861 760775.534 2096165.164 2207916.414 1467413.692 860148.1837 1576244.288 2666843.79 2275838.699 2722430.456 1096254.028 2871100.269 2482100.021 2930176.962 2338599.092 1825501.877 2306522.133 2840785.283 3038826.311 2459917.553 221130.9245 683867.0605 641531.565 1069678.152 388.1206_21.2 C12201 (-)-6-Acetonyldihydrosanguinarine;6-Acetonyl-56-dihydrosanguinarine;(-)-8-Acetonyldihydrosanguinarine M-H Unique InChIKey=ONEHMWWDDDSJBB-UHFFFAOYNA-N 388.1206 21.2 3 388.2169_186.6 0 3331942.06 2453845.248 2588783.237 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3435753.437 3180059.298 4579715.327 3259513.454 3659046.609 3585315.535 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 0 0 0 3279174.435 3082870.613 2791694.419 3182032.028 3195941.59 3125056.105 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1022346.267 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 3154272.033 2966234.62 3530601.471 3597692.421 2807238.355 2956174.509 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 3540583.221 3329067.873 3684601.43 0 388.2169_186.6 - - - - - 388.2169 186.6 4 388.2346_247.8 3083357.94 796548.9543 964623.012 718368.7594 333064.375 379547.88 785002.6231 614553.4039 1195070.494 749948.5794 742850.4647 698104.5334 879412.0295 766504.6109 828342.4199 774902.6146 1041311.268 981732.0969 844142.7235 1157671.892 1026917.099 774280.6173 850157.8283 784147.3478 314648.5875 495623.4895 763784.4984 780890.4652 771145.4549 440729.2774 850146.5109 986569.0329 1173359.945 854460.5349 592277.214 545608.4724 913413.7821 1000723.226 729645.0888 825854.8924 1045735.464 739781.3592 593345.9038 594570.0353 287950.0495 0 991431.3754 242717.9301 419726.6461 1363151.703 0 448080.6353 110896.7436 348725.3516 779533.8825 821149.9604 951608.4889 992928.3691 568873.5598 829068.1023 838962.9737 769169.2521 0 1098839.909 1037268.634 1129449.907 0 1731243.245 1125382.542 1115319.721 1110768.463 942543.5944 317579.0802 0 690944.3951 0 975425.8957 702815.5801 867911.1469 496375.1901 742733.4583 471321.8598 431750.8966 800606.3168 624801.0754 766133.6942 668492.1995 0 1116299.564 968789.406 1148221.977 718041.593 608741.3442 0 0 0 153115.1939 540392.8516 0 0 0 0 0 605755.2207 688919.747 605168.7019 1879777.895 1166943.657 0 1688797.476 517655.7161 545074.456 258042.0515 609178.0676 0 440283.908 719850.5691 665625.5673 1130922.912 621540.6617 0 0 1269316.471 1274797.137 912435.5995 591599.8098 0 1277180.528 0 1105969.498 1087609.756 1059803.519 714650.3187 834711.1771 763698.8661 1030137.673 812711.1786 673322.5111 1008597.642 874724.2523 0 0 0 0 100280.6623 0 0 0 131395.8734 0 766888.8596 618134.5289 527667.7941 1001938.913 1027480.337 728170.9221 1360196.184 665015.2077 0 1340503.87 689354.5638 398520.9568 716847.5884 1404289.675 0 1314762.884 805804.1333 332692.3025 0 693552.0364 0 0 1042355.721 530044.7297 0 1088931.988 0 1780426.884 1845427.864 0 703519.488 780935.8273 656860.3796 703210.1303 421314.019 0 0 0 0 0 0 388.2346_247.8 - - - - - 388.2346 247.8 4 388.2456_245.3 683793.5209 1030447.845 632525.8271 452119.8193 0 0 0 0 847295.4105 0 59091.64059 0 0 0 0 0 0 0 0 0 94652.27741 0 0 479778.1384 203509.3811 111308.3037 0 0 0 0 0 0 1148999.472 0 0 0 145209.5574 0 0 0 0 0 0 510234.1614 0 0 534274.6219 491717.5142 0 0 0 0 0 0 0 0 0 0 0 0 0 327664.5302 505366.0031 0 0 0 398672.4984 1170405.22 0 0 0 0 321644.1122 312908.9527 0 0 0 0 0 0 0 0 0 0 0 0 0 332754.5814 0 0 0 0 304249.974 0 812876.6875 541954.6735 750667.2441 686748.6671 0 511563.2189 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 513036.5327 452793.4212 987704.8966 508764.373 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 0 388.2456_245.3 C08666;C08701 Cammaconine;Columbiananine;Norerythrostachaldine M-H2O-H;M-H2O-H Multiple NA;NA 388.2456 245.3 4;4 388.2505_177.5 1549781.943 2687933.344 1864155.71 1796562.819 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 0 0 0 0 0 0 0 0 0 0 0 0 0 667413.4291 0 0 1790234.098 1820291.908 2881730.202 2314444.717 1797676.755 1852991.173 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 1906258.994 1491453.586 2220440.883 2287475.822 1696977.212 1638578.425 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 0 0 0 0 0 1455396.042 1588984.998 2444791.717 2310836.565 1655042.71 1776309.611 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 1750204.842 1849095.265 2910057.801 2231502.757 388.2505_177.5 C08666;C08701 Cammaconine;Columbiananine;Norerythrostachaldine M-H2O-H;M-H2O-H Multiple NA;NA 388.2505 177.5 4;4 388.2587_194.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162110.2498 0 0 0 0 0 0 0 0 192672.0254 0 0 0 0 0 0 0 0 0 0 0 269364.2709 0 0 0 0 0 0 216590.9576 0 0 0 0 0 0 0 0 0 0 0 0 0 339874.997 0 190628.753 0 0 0 0 0 0 0 0 0 0 201962.5229 0 284402.8202 0 151729.521 0 0 0 0 0 0 0 83410.12327 0 0 205045.7366 400279.7187 0 216695.2897 144596.2441 0 0 402712.8608 0 0 0 0 0 0 0 0 0 0 0 0 319887.2912 0 218618.3561 0 0 0 0 0 88244.1185 0 0 91168.51668 131526.3912 173707.823 256707.6525 0 0 0 0 0 146992.9274 0 0 0 0 0 127108.5363 348932.6061 283761.5794 0 275224.1229 0 0 0 0 0 0 328631.6714 0 398535.1511 0 0 0 0 0 0 0 133116.0369 85587.5635 262708.5702 173228.35 0 0 0 108723.5148 0 203262.7848 0 0 0 155905.2523 352417.4628 100707.1547 0 0 0 0 0 0 279331.0881 169564.7387 0 281366.7744 0 238576.7935 360166.1428 0 330710.0634 0 0 76158.77484 0 317809.9285 0 0 0 388.2587_194.1 C17710;C17991 Sannamycin A;Istamycin A;Istamycin B M-H;M-H Multiple NA;NA 388.2587 194.1 3;3 388.2686_174.7 718406.3274 530992.1419 629880.6827 611423.1209 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 628089.0867 619961.9375 509673.2114 379048.1357 738020.4647 692164.2823 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 619126.9866 649763.0136 386024.7261 350719.0969 589875.7793 753650.4595 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 520243.7622 458990.7689 335255.1927 303705.0865 710806.4846 560637.3045 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 610681.7925 652716.96 348578.1905 738394.3304 388.2686_174.7 - - - - - 388.2686 174.7 4 388.2766_226.6 5778433.538 417736.6941 1032880.572 974176.8657 0 0 0 0 199956.7007 204122.5321 531292.8278 328861.8271 0 0 0 0 281905.3643 0 0 0 867537.3245 0 0 215950.1045 0 0 0 0 0 0 0 0 0 0 0 0 0 218312.9849 0 0 0 0 0 0 0 0 778540.7182 834484.0526 0 1490231.313 1082508.65 959950.2133 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 867158.5309 863082.8227 0 2533120.861 611145.9544 633931.3613 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148943.5277 0 0 0 0 0 0 0 0 0 0 0 0 0 812878.671 775300.3407 2058331.573 0 569171.6641 838718.9887 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 0 0 0 0 0 0 0 879817.1755 1037300.387 0 3608003.235 388.2766_226.6 - - - - - 388.2766 226.6 4 388.2942_287.8 0 0 857847.2998 444367.6639 501682.4612 466310.8169 430920.495 630363.787 572352.0228 886257.1392 512905.0376 593271.5158 627242.3451 478197.5925 492523.5885 453900.415 596496.5033 688744.5144 722495.1454 732988.6426 646768.5597 728036.8025 770019.6384 872042.5531 1140279.461 1204674.355 688836.2637 592613.5424 762313.6812 903603.6529 909708.9127 573205.9465 1079500.801 535644.4433 1808794.921 847466.8509 1200000.384 3814215.474 1068441.079 1312332.969 1157047.627 1005497.791 1253710.417 1013427.551 1576236.362 1699408.799 980802.8147 942100.9989 923038.1182 708380.3219 453361.9221 550009.5916 835687.5152 1010617.052 2174335.795 629928.8186 714960.288 689075.373 464575.1333 814262.5212 369739.7869 1222706.382 1939851.594 712960.5045 448727.6526 735317.884 766999.9382 638547.4945 685985.4503 1121795.676 1458764.432 759354.8277 1056754.052 1099798.262 927784.0945 1308663.066 1899653.506 527122.2008 511959.6168 1641819.101 631895.0027 787625.5106 1780895.126 1323037.292 1628315.594 862387.2176 862917.4337 1395206.102 1435008.782 1577559.485 1478777.019 1743407.328 1968216.929 1481048.262 833522.8074 723768.0634 1007246.041 845765.7205 870210.2877 701844.3523 1418842.376 1842828.557 264351.0577 2022225.321 444692.2842 845446.2701 1449222.128 945005.1948 952125.81 834898.3819 1362687.878 1144259.928 1259745.021 0 729157.9492 823265.1321 1616007.378 1310698.451 1071965.402 840275.3232 1191127.438 1153375.226 1875900.796 862369.7795 1632359.591 1235781.721 516190.6102 1234519.649 0 1077401.916 0 1304673.572 947533.6893 844168.301 1072936.973 1111645.027 651916.3765 1093108.703 1540852.357 1430079.199 1675761.508 1150966.044 830688.7984 837790.6716 815091.7863 725312.0061 651463.6313 645090.8231 1179112.136 1340662.697 741963.5519 508240.8755 1148285.539 810389.5561 1127683.874 1058605.775 314620.8912 788318.6162 1137147.722 971906.917 878044.632 637577.0778 983697.7455 629480.8432 1471067.483 1382463.171 622172.2514 1662760.49 1123638.504 117436.3657 1128316.506 663347.4199 1165913.625 812769.8857 1212750.891 744545.1425 778626.4892 3107139.727 1767626.877 509353.8787 882728.5876 1291400.681 460465.9936 976235.2886 230065.8415 2180781.207 41761.98769 906390.1537 780670.6968 986044.875 892561.9865 388.2942_287.8 C02970 Decaprenol phosphate;mono-trans poly-cis-Decaprenyl phosphate;transoctacis-Decaprenyl phosphate M-2H Unique NA 388.2942 287.8 4 388.3315_281.7 6016367.245 3462705.554 1770705.407 2771286.614 2398971.268 2159247.583 2446864.949 2731561.849 2264795.089 3535020.704 2067907.325 3283001.985 3174066.235 1864586.428 1254037.687 1594799.981 872391.3898 1849132.425 1227305.01 2725853.17 1095407.047 1219662.309 2214819.754 1479265.852 2436692.389 3565593.186 2138682.415 1745127.775 1101469.984 801468.9483 890570.695 1460117.159 3347067.413 1790179 2357821.08 2674019.586 2743520.241 1916742.116 1618540.893 1443897.879 1865098.943 1506681.882 1025955.882 657266.7225 1322478.921 2479223.821 2697497.391 2628624.169 1602053.473 2689233.415 5230111.56 2933862.216 2410147.25 2898895.79 1338208.107 1600051.72 803724.2916 2490304.222 1781596.413 2196706.357 1535254.525 3754315.166 2186628.146 1987146.659 3800968.051 4369077.366 2538831.235 2316276.576 1771180.989 2773082.08 2187523.779 2464522.896 2028695.59 1454739.804 2461282.982 2538938.596 1521979.273 617145.897 867297.6468 765070.4955 330365.4322 547978.9799 680432.8371 1389243.684 2136804.519 2304317.392 2391332.476 2683310.926 2927613.682 1707516.485 1893063.785 2103090.034 1915039.933 1609317.88 1156518.945 2479649.219 3014212.293 2369484.023 5715401.721 4376664.018 3402830.307 2571110.752 1955078.277 2509250.542 2670077.868 2530542.636 2403207.76 1992693.852 1937735.842 1049918.424 640818.5162 731348.5324 1208349.995 924360.2477 1189791.286 876490.8418 1246974.82 2203009.993 3652901.827 2529961.59 3400261.087 3820163.928 1358828.065 1660058.352 3098783.34 2362805.831 2173368.946 1058494.62 1591953.41 729802.7145 708010.4432 1909469.17 2054752.192 2463348.283 2276375.487 3666182.598 2114899.589 1956360.461 1487339.186 2156721.584 3410099.654 1465559.854 1257351.977 1169624.084 502905.9277 1184109.815 2754197.948 4593267.067 1979707.645 2860067.458 2779979.291 2886312.382 2493758.652 2818183.301 2501843.968 2249644.624 1094107.889 844633.6819 1117114.952 1314511.783 1806436.696 2361169.17 1687230.133 1891929.598 3503548.715 2364431.602 2613656.819 4309400.372 2429110.525 825672.3893 601566.7248 464421.3692 904104.7689 1465644.844 2657943.408 2295930.673 2370528.597 3285476.487 3907712.617 2382578.761 2627492.836 2710634.742 1565268.292 1112544.991 1180324.502 2073057.512 1917330.903 2006743.442 2571241.918 1589937.04 2149566.112 388.3315_281.7 - - - - - 388.3315 281.7 4 388.7053_29.6 265232.9846 415510.2407 445081.0606 846531.7459 0 0 0 90180.1258 0 0 0 0 66766.32706 95605.44371 0 0 0 63005.9726 159169.4441 0 82137.15852 0 132925.2546 0 0 0 0 243238.0898 168412.9228 161360.3156 467758.5646 175597.8605 148287.6093 0 262383.0504 306543.4334 84757.63345 0 0 0 242880.3028 0 0 0 138316.1948 0 716780.2092 218589.2843 402541.0207 0 0 313208.8404 0 0 185468.5628 0 0 217534.3325 20798.85939 0 169962.0756 335504.3477 345881.8736 228124.7602 42758.36821 0 162432.0091 342192.2601 415665.5868 133113.6183 0 287217.9655 0 130058.6003 296427.8193 0 92404.56844 65524.89005 168091.992 177004.2764 198334.7384 259592.1032 0 313598.4754 131092.0784 0 181013.4481 0 0 0 741220.0265 0 0 0 486787.5402 0 395772.0067 382264.6074 387212.0482 0 38230.36601 27391.75706 205262.5059 398737.7819 0 428546.4513 0 202803.3976 0 0 0 0 192316.6669 75597.40769 58824.86348 554204.9849 0 210080.695 460546.9346 284408.2533 0 224715.8346 330176.4168 25745.22367 26918.46781 0 402281.9866 132014.3417 0 143874.3716 182984.1726 0 0 229383.1509 360650.1146 0 359541.0211 421117.0931 229771.3811 0 51795.37765 0 308573.3285 259259.2972 285524.7123 195037.7217 0 417393.2556 85894.07866 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214837.4734 96491.16585 0 390125.0706 0 204447.8427 0 456995.3851 0 0 321983.2317 36781.51386 324849.8076 251227.4412 0 113803.0154 51624.89385 365820.0994 66229.83019 0 66159.97776 296637.8269 0 358617.9456 46011.48909 388.7053_29.6 - - - - - 388.7053 29.6 4 388.7105_26.9 46889980.67 12535914.09 17971356.84 17304555.48 40833096.99 40500243.8 64352042.44 71476606.32 50300842.47 62219262.47 63061234.23 59938109.5 59569005.53 67115714.51 62103229.35 75222841.77 61833388.04 68970987.93 73973594.52 64082686.6 68287026.28 72353533.44 56469287.47 68836571.37 51494280.97 54119938.7 58722529.76 66511871.37 68104620.55 54180776.07 63367112.32 79316925.97 65579311.94 66507273.61 72344014.71 49534550.87 67216628.65 57963189.39 69070891.68 61829548.79 70525685.55 64860248.47 59981459.56 67880859.99 38934871.86 40150699.38 16961689.57 16462676.2 12678209.26 9870335.543 13751106.96 13710067.03 52176610.1 56192556.54 60583320.23 69939317.4 64425666.64 64065129.93 67006778.69 63397686.4 64398360.2 57479591.3 55351134.32 59408388.56 63018487.51 54725619.04 63513170.98 56332570.06 58045632.21 63389451.32 67212918.78 70723813.64 55187229.8 44053295.47 68500632.99 61852308.13 67729544.74 58488997.85 62004602.59 63689526.21 72611255.77 68888967.31 62250361.28 68424939.88 68783740.74 64233111.86 72081562.06 69698790.62 70141504.93 76076670.08 65625041.52 63866644.25 48153885.23 48098150.09 10704995.81 11548158.68 9841862.605 9716849.575 13846716.94 14149041.19 48487380.57 44973046.64 59374513.41 63214783.14 57664652.69 63428729.08 66011425.78 75658422.7 77791420.57 36356207.56 61142042.71 63352989.24 53533999.76 63811221.79 60855236.71 66660939.08 68714717.42 68542871.13 66443150.23 62728590.17 51167047.1 51093834.44 68364608.26 63241378.42 66483785.61 62660176.8 66761138.67 65408084.61 62696330.29 59775421.89 69755872.55 69093624.23 63929296.65 71664145.79 71346136.68 62003880.12 73823686.3 72208801.95 64081118.91 67828616.9 45275774.5 51248543.57 14750590.38 13341489.24 12296684.92 15414475.35 16501771.73 15941200.96 62300249.28 57576775.7 64138313.42 68005841.8 63991018.34 66516338.98 64726221.78 68285768.36 64779576.7 44723671.49 58414278.83 65647322.78 59326541.97 74464983.44 40087639.1 43916934.04 35752909.36 70035859.6 69626253.47 57402384.51 55577141.29 73033186.57 66038458.17 49545952.9 61196446.65 58642717.14 58452437.39 69278172.98 71667252.38 61722217.07 80688008.17 71773771.97 49875303.62 76260315.85 70663838.34 56232072.49 66673252.96 57804683.75 56915056.42 18098626.8 17325823 18058546.03 59085883.95 388.7105_26.9 - - - - - 388.7105 26.9 4 388.7919_27.9 0 7035269.072 4097886.144 4946875.54 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 4100736.251 5908967.813 6722693.787 7123036.324 7946648.911 5400288.155 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 4083704.462 4390366.136 7827311.97 7808073.83 5331493.915 5089413.173 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 4967246.472 5052759.222 7542578.878 7286282.146 5304028.954 4780763.242 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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11721782.01 10586861.9 11121700.03 12006077.68 18934714.96 13494251.22 13196833.94 12142564.01 12724799.89 13045286.67 14699466.65 12202859.24 4927997.661 4792429.958 1847992.861 2696988.767 5019362.532 4924563.106 12134233.84 10940355.24 13782224.89 11313604.88 11081782.16 12984439.48 14215443.93 13009517.18 14840385.96 13487586.92 12302744.6 14579989.64 16882735.07 13649605.9 12573926.65 13703026.86 14932101.17 13403269.2 11434380.73 11470207.16 12488703.87 9568441.243 7112931.453 14051419.47 11808945.12 14381494.52 15279352.05 16037936.47 11011814.75 12080502.2 9053111.976 10823438.32 16199392.75 14078949.67 12660988.88 11886840.74 14175234.2 13909529.85 14359191.67 5466073.481 4311258.531 2715385.681 12060080.15 388.92_31.3 - - - - - 388.92 31.3 4 388.9739_31.4 345428.6196 4320317.071 3807321.45 3072314.156 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 4438452.161 3174091.75 6645465.721 5709549.515 2721811.724 2862843.666 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159032.6135 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 768323.1372 1433076.749 6097917.744 4874981.894 4104643.471 4333250.078 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 1675875.013 2845409.759 3225385.62 4975341.588 3971529.29 3298784.608 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 3281814.722 4341555.411 0 388.9739_31.4 - - - - - 388.9739 31.4 4 388.9931_34 0 10146457.03 9676320.089 9412977.374 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 7627053.985 8776981.791 11671748.54 11466403.97 10229302.97 10264752.29 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 6351788.732 8532527.173 10255749.74 10848493.85 11146588.95 11231160.6 0 0 0 0 0 0 0 0 0 0 1946897.606 3087044.781 0 6328324.18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1271649.66 0 0 0 0 0 0 0 0 0 0 0 0 6967668.325 8842819.159 9650596.017 10576676.24 9666186.772 9794121.032 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5250669.293 7838503.237 10255047.74 0 388.9931_34 C18729 Fentin hydroxide;Fentin M+Na-2H Unique InChIKey=BFWMWWXRWVJXSE-UHFFFAOYSA-M 388.9931 34 4 388.9987_233 0 0 0 0 464841.066 0 525895.6512 355562.8514 319606.0364 335481.8373 308009.0455 233438.9311 280457.6387 272423.2563 277953.2142 246260.3073 250110.4609 282640.6088 289017.9959 269322.3013 182139.7408 0 0 313584.7734 294409.7314 311800.8081 333593.1029 220604.0215 260257.1056 312792.5419 258684.8075 275488.3252 286408.346 191190.4907 331481.9049 409962.0844 347327.1419 336653.762 275845.0574 290280.3961 258446.3778 252473.7739 230517.2545 179506.3696 260697.1666 251947.6471 0 0 0 0 0 0 447130.9872 486958.2681 345864.351 260866.3077 329746.4121 343738.1042 263307.7948 295957.9247 243127.9556 302700.9469 317172.8371 301505.1885 251494.3633 303908.2226 241361.3465 233467.5207 172441.1172 263803.0398 322770.6285 304341.6084 0 287613.0656 272421.1568 0 195786.549 314291.6483 278889.9923 234560.552 272828.9072 251225.378 260864.0786 321172.3211 283571.2276 330044.3765 349167.2226 273793.2045 0 260210.006 283000.1912 0 293232.4055 223424.7849 0 0 0 0 0 0 511863.8654 401366.3136 359437.572 322835.2743 350416.4026 330629.4779 249320.1067 345551.519 310268.8729 267565.0087 298166.8348 268063.5687 266848.9361 0 232662.8229 190971.7755 346656.4609 373730.994 315675.4826 299728.8522 222813.2742 247023.8906 256010.6765 261276.5758 236719.6956 269563.3596 303085.3491 260784.3693 310910.9463 168070.1591 0 286644.4567 187659.3791 382586.2259 290240.5165 304095.1759 355677.0696 252092.8325 229931.2077 303733.776 240293.7051 254158.4553 0 0 0 0 0 0 496856.3813 485745.1086 408826.3336 349523.8486 300361.3536 326172.8331 299390.2198 245895.0197 299082.997 326685.6656 201486.7299 291321.6741 308262.7296 314117.5432 284128.013 292728.4623 240910.919 299400.6493 307438.8005 309283.478 0 263306.2959 221931.3466 193631.0946 185399.104 0 0 0 305004.1123 262406.2316 0 248263.4062 211989.8148 281229.2128 276293.8326 0 0 261837.8248 256261.6274 0 0 0 0 388.9987_233 C01103;C18729 Orotidine 5-phosphate;Orotidylic acid;Fentin hydroxide;Fentin M+Na-2H;M+Na-2H Multiple InChIKey=KYOBSHFOBAOFBF-XVFCMESISA-N;InChIKey=BFWMWWXRWVJXSE-UHFFFAOYSA-M 388.9987 233 4;4 389.0319_43.6 0 0 0 0 0 0 338315.1793 0 2363995.501 1312391.025 0 0 0 0 0 929577.2003 0 0 0 0 0 1127459.914 801747.4165 0 0 34932.65848 1326808.117 0 0 187848.4965 2296013.788 0 758926.0203 0 1023944.212 1278417.754 56970.99832 1319928.677 1191901.403 0 3433651.438 0 0 0 0 0 0 0 0 0 0 0 231816.8104 0 0 64539.20529 0 1774015.692 0 400951.649 990791.2642 1063406.938 3345714.514 1572322.381 131090.8724 2121413.607 0 1836574.779 945225.9258 93232.40295 1026127.664 0 0 180071.0206 720701.338 1390213.438 1217845.578 0 134646.6973 2185169.186 65794.98783 86914.14135 0 1890904.778 297548.5599 0 2417676.441 1681282.571 1201181.933 1885090.397 0 0 0 199460.246 0 0 0 0 0 0 0 82328.1452 1562275.572 0 2286719.388 2779272.115 2974954.407 1311889.283 0 1295487.544 0 0 1735615.569 0 1104731.223 1184332.499 37006.60795 0 2568382.379 0 0 0 2548202.123 307840.4228 0 567598.9155 1062260.105 848931.8761 1990359.613 0 1459717.709 915846.0973 1151988.706 1386734.654 0 1933353.666 0 1289202.874 747499.7307 1995776.344 0 0 0 0 0 0 0 0 0 0 0 0 1176313.322 132603.8894 0 2602596.167 95575.59912 1633529.512 19634.4722 2230603.733 54039.13801 1177211.442 31617.39428 1266733.214 1592112.846 120644.9263 624805.0094 0 0 1106630.97 0 2424297.863 1384761.631 14376.49879 17631.4999 0 19349.70238 2774007.972 2552375.14 707521.9693 1756582.473 970471.7522 1153267.047 1213786.565 1109514.721 206142.271 0 0 0 0 0 389.0319_43.6 C02927 2-Caffeoylisocitrate;(E)-Caffeoylisocitrate M+Cl Unique NA 389.0319 43.6 4 389.0488_37 0 18078364.35 27698089.2 25672797.14 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 19375126.59 23574724.09 24202558.51 18336112.84 19633673.07 18849343.01 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 5534423.197 0 0 0 5363750.223 0 0 0 0 0 0 0 0 0 0 13216937.51 15157091 14651416.26 15556222.36 18407555.82 19416053.56 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 13262796.8 14458402.4 11266787.2 18202382.99 20124149.84 22104261.53 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 13690655.09 14620322.93 14425948.39 0 389.0488_37 C20022 Decarbamoylgonyautoxin 1 M+Na-2H Unique NA 389.0488 37 4 389.0581_36.6 0 2339292.827 5802710.161 5466805.892 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 3093164.01 4190781.252 2873815.912 2091756.246 4206316.609 3775622.422 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 1400934.523 2543397.714 1126665.537 1911616.584 3284484.06 3876568.318 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 1897002.897 2488513.786 1202302.685 2517526.027 3924928.797 4530748.629 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 0 1758966.798 2100009.339 1536367.489 0 389.0581_36.6 C20684 O-Carbamoyladenylate M-H Unique NA 389.0581 36.6 2 389.0738_195.7 1884359.261 3232036.538 3779251.08 3919500.315 3893337.619 3333360.13 2547824.282 2107928.686 1866218.79 1951490.179 1903272.785 2354173.292 2168864.561 2034895.017 2334664.169 1846816.548 2101980.45 2175702.117 2322291.216 2402024.759 2453414.124 2006841.091 2199008.387 2790630.121 2267208.935 2314350.579 2296385.524 2383923.044 1967044.282 3264910.736 2185016.303 2265778.274 2179563.718 2241974.312 2298288.585 3437675.993 2682085.506 2356787.808 2225707.938 2370410.702 1659510.521 2116667.263 1904263.682 2021094.871 1954380.26 0 2313576.3 3938367.742 3086049.157 4115886.385 4096163.213 4038071.495 4388600.986 4144032.522 3057665.719 2637623.253 1502110.258 2319900.576 2326678.499 1746615.695 2308319.916 2230863.181 2269647.573 1476286.122 1179667.212 1615211.696 2244490.057 1947105.818 1887259.01 2082764.984 2287502.605 1612202.732 1742572.618 2237285.951 2105415.752 2146458.784 2070379.643 1965731.183 2088122.294 1711989.763 1991708.718 1392530.671 1936232.796 2053655.098 2120838.069 2216062.799 1447013.832 2168321.211 2398834.281 2137434.559 2469806.553 1091727.29 2055853.713 2095203.348 3059502.512 3578102.812 4455800.297 4379540.847 4003139.48 4305725.511 4647036.289 4523013.545 3227145.924 2792989.646 2411052.481 2231530.151 1831951.385 2461356.531 2325235.031 1977375.052 1829852.265 1895737.219 1967637.659 1816306.724 1961072.687 1998724.971 2319435.144 2090471.164 1983870.899 2136817.238 2276151.427 2384998.963 2176713.773 2145917.06 2055167.827 1918463.452 2227876.531 2115624.028 1850383.24 1775163.233 1911070.644 2190808.464 2200462.302 2530336.055 2029597.018 2223089.041 2374699.5 2366906.364 2130703.599 2468031.568 2003092.671 2073462.771 2961510.848 3341463.823 3624641.845 3877421 4007373.966 4182778.321 3140679.88 4260872.443 3490498.365 3033317.81 2672917.396 2424747.137 1482763.24 2042443.468 2999043.85 2961366.666 1463970.292 2095186.178 2072823.073 1892785.818 1900606.662 2137450.759 2246676.966 2385062.203 2175953.225 1624597.485 2514913.36 1873303.239 1672238.631 1953549.579 2015031.978 2191410.348 2152403.101 1999302.13 2186012.456 2534415.277 2307059.084 2238002.97 2301118.302 2463181.066 2046491.389 2082845.334 1815592.34 1306965.013 1410828.591 2391643.986 2727115.014 1564564.876 3217260.51 389.0738_195.7 C14388;C19864 Permethrin;trans-Permethrin M-H;M-H Multiple InChIKey=RLLPVAHGXHCWKJ-UHFFFAOYSA-N;NA 389.0738 195.7 2;2 389.0924_218.9 0 0 0 0 242013.4283 0 0 0 0 0 0 408927.0795 0 0 0 0 290649.955 0 0 0 0 0 0 0 121940.9362 192747.5102 0 0 0 0 0 0 0 0 0 117997.4836 0 0 0 0 93064.53998 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188815.8334 0 0 0 0 0 0 0 65835.99013 192450.3603 0 0 202022.099 0 330981.991 124780.5162 0 79914.96274 0 0 76042.10619 0 147083.0295 0 220806.3294 0 102853.6058 0 237770.9598 0 214978.3521 0 0 0 185538.2168 635485.0933 517442.6067 896854.4262 0 0 0 0 298932.3955 214156.0358 195573.2286 189034.5476 844010.2224 285283.6038 459050.5389 185914.0498 280291.3113 0 0 0 0 101777.7922 114977.0633 0 0 0 66128.32518 0 0 0 271939.1126 50032.84395 0 117217.7357 186857.1924 464946.9127 0 107681.4112 236479.9122 428083.0787 437365.5045 370515.7843 0 0 0 292722.9009 339114.2391 0 0 0 0 620819.0243 0 0 0 0 0 0 0 158879.4399 0 0 0 0 0 219767.7457 0 0 0 0 0 0 0 0 0 0 0 0 0 0 726787.0703 354048.0871 430844.12 0 0 732120.0841 313567.2783 0 192904.8289 0 0 0 0 0 263364.658 0 477202.447 0 389.0924_218.9 - - - - - 389.0924 218.9 4 389.124_21.5 8733607.935 5450206.652 6376486.861 7336531.039 27121793.63 26565128.06 7493241.944 9736885.724 11505671.34 11642779.71 11245043.42 8540937.532 8728364.437 13260279.9 8043619.498 11506027.61 8964776.166 7753943.192 8861909.912 8469018.056 14232725.1 16775774.46 17331487.58 11866624.79 26160665.51 23482880.24 8257645.157 10953228.31 12131792.82 10048356.97 11596949.59 9969651.862 12244409.98 10732667.51 13322889.84 11622744.71 12667055.53 13851930.89 9491023.344 11710930.51 12757857.32 16016477.95 12381523.4 12171988.56 23983697.7 25020849.56 7868027.723 6343765.005 5077656.548 9093971.879 27652684.37 26736448.31 13912399.94 13067483.81 10485645.65 9650844.508 9925602.982 9097165.342 9941373.914 9070811.571 8089097.333 10227480.22 14418285.3 10134844.76 9841284.583 8181188.566 7096681.207 10157230.77 7423072.253 8638554.916 9657887.647 10675941 15224010.91 13160361.54 9852510.8 10725597.56 9350459.714 8290180.253 8213254.118 8419558.504 8538567.948 9083452.255 10828329.07 10691305.05 10438245.57 8793561.734 10395203.45 8609606.456 11114106.79 13238959.81 10073187.05 10744076.13 25654138.71 26645017.14 25533909.57 23827547.49 8929032.98 6132421.505 11712429.77 10875077.5 14104174.7 12295911.21 8930785.371 4217998.094 9903839.967 9610350.61 8522593.687 10768819.74 13951898.24 7812870.741 12651965.68 7718669.049 17244448.45 10143371.09 6489076.571 9419342.373 8452110.523 9615842.518 9721231.619 9273889.659 16889665.3 14228816.3 14234782.69 9268656.2 9084801.978 12212537.82 9976256.694 14071322.22 16236159.9 9751439.093 18378832.58 9249021.964 10385003.17 10321808.62 22681270.09 9949595.689 10441875.61 13277628.67 14378006.64 21283469.48 30919736.84 30190294.26 12201412.62 11761938.94 6147161.037 5172326.636 3204916.382 3326879.16 11242201.3 7033978.209 10805714.59 3944615.185 6581771.155 5902542.636 13985278.34 14523916.08 12956069.44 14250499.4 6650707.586 9573914.295 20489462.4 19966143.72 18863560.4 15866019.03 12780855.96 14306097.08 9466468.026 7895504.748 8176849.983 15944445.1 14100092.05 12472302.04 8121323.663 11958994.8 19614754.38 15601077.46 17542773.89 10152993.05 19713627.45 17352349.04 20343527.66 17568840.27 12645369.39 15247417.2 18676924.39 21317457.68 18774981.45 5551897.726 2894555.223 4834187.574 13480414.6 389.124_21.5 C07780;C07783 Chlorpheniramine maleate;Dexchlorpheniramine maleate;d-Chlorpheniramine maleate M-H;M-H Multiple NA;NA 389.124 21.5 2;2 389.1493_247.1 21683990.47 11846989.77 7214708.876 7601883.221 7739026.175 8521236.369 22470566.38 22305546.09 21520126.11 23312209.52 21650886.48 21502115.27 24211057.74 19608351.24 23399520.61 20949883.93 20980960.48 22753520.33 21648527.08 25267626.47 21641064.62 21278768.57 23603594.63 24079969.11 9202042.451 9275969.327 23327162.18 21311906.37 19250949.89 18446086.11 22826322.43 23512845.06 23684681.31 24452774.97 23564697.5 17235050.49 22981742.43 24019853.21 25348619.93 23302683.71 19366540.78 18419633.28 17207176.58 15514613.51 8091515.408 8031493.264 6253197.856 5386579.219 6821488.927 9662871.171 6339650.243 7511140.702 6282220.287 6493424.271 21703069.06 22286175.69 20482918.19 21682137.98 22327255.04 22207102.51 22026718.5 18602135.4 19657487.82 17667123.91 17130995.52 20014742.97 21349174.33 26104242.25 20332427.55 22380717.9 23432454.76 20671975.76 8128132.278 7863263.2 22039720.95 25333632.27 19819658.93 23903648.35 20065080.82 18110647.41 21519517.39 22276684.14 19338670.06 23834566.75 20683461.91 24649984.21 21368259.72 22992863.19 21953012.19 21400981.88 23840165.86 25003037.26 8035869.046 7021061.971 7581126.784 8466448.173 8309083.07 11226237.35 3748116.696 6721492.248 7344079.449 7226213.97 20489077.33 21903147.91 23786137.86 22832193.02 20235071.37 24983672.45 20646394.14 22112989.33 17986397.95 15687632.22 17418668.04 17943683 18633387.52 20976480.87 22166402.7 19544163.64 20307577.95 21639858.03 9459973.488 9230232.693 22203817.73 23730113.17 23223993.97 20485554.92 21027918.2 21355407.07 23859003.92 22332061.5 21497347.35 23021540.55 23508082.27 23865642.84 23397496.31 21411945.8 22654372.39 22930738.39 23702506.03 23983790.86 8255150.521 7609120.613 5136400.904 6637120.909 12286189.66 10016378.67 6070937.703 6575466.689 8530268.662 8743431.463 20354598.99 21003113.16 18790202.43 23315706.61 22337575.96 20548156.47 19570397.99 23732519.88 20684132.68 22512792.15 20004096.99 18817281.99 21758978.85 25411068.98 20465939.75 23854865.42 22997488.9 10334926.03 10063098.17 20327120.54 18535737.09 17823827.29 20174042.97 20773624.57 22854691.72 24774850.33 20122242.93 22259605.14 34679305.03 21650862.67 21351406.98 22412107.7 20798421.07 24405756.04 22135770.16 8618935.69 8942442.417 7264536.046 7131716.696 10450365.55 14399810.82 389.1493_247.1 C03309;C06842;C09045;C09046;C09227;C11677;C11678;C17593;C17594;C17595;C17596;C17597;C17598 Strictosidine aglycone;Beclomethasone;Baloxine;Bleekerine;Mitraphylline;Horhammericine;Dialdehyde;Uncarine A;Uncarine B;Formosamine;Uncarine C;Uncarine D;Speciophylline;Uncarine E;Uncarine F M+Na-2H;M-H2O-H;M+Na-2H;M-H2O-H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 389.1493 247.1 4;4;4;4;4;4;4;4;4;4;4;4;4 389.155_75.4 0 1959559.016 2428938.716 770209.3984 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2154716.66 2706443.382 3441612.654 2615577.297 3230001.489 2461246.086 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 2182844.853 1560685.274 2120564.699 2416471.573 0 2246913.645 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1864054.409 2395641.139 2651541.241 2374219.24 2496710.771 1575526.63 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 2756941.804 1437484.482 1968170.511 0 389.155_75.4 C06842;C07124;C10970 Beclomethasone;Tamsulosin;Benalfocin;SKF 86466 M-H2O-H;M-H2O-H;2M-H Multiple NA;InChIKey=DRHKJLXJIQTDTD-OAHLLOKOSA-N;NA 389.155 75.4 4;4;4 389.1912_233.4 909232.9449 0 348447.7731 445401.154 0 0 1199345.277 0 0 0 0 1138578.265 610990.3653 825587.62 496311.8045 22932.82497 1306505.322 2071322.737 1367892.47 122815.9345 0 0 0 842894.5482 290006.2682 1115154.92 0 0 0 0 0 718138.608 658603.8193 0 282231.5081 25174.11025 569849.3511 0 1530392.985 122963.8157 0 388010.7321 979632.7994 0 732669.9474 564828.9007 0 0 0 0 0 0 0 0 186403.8414 0 909393.5254 0 175838.9457 530118.8808 0 0 1084268.831 0 0 0 2136991.413 1298327.14 191143.8525 0 0 0 565723.5252 608253.0414 0 0 370435.4302 0 0 0 0 526616.3932 0 334709.2703 873944.8561 137518.3394 0 0 0 0 0 1421927.139 585392.7123 518975.1241 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 836921.1181 0 535695.4917 0 264241.409 0 0 0 0 0 246813.3175 445713.6923 449340.7201 538637.3007 930047.7595 0 556265.4867 1892437.544 909253.6027 0 247324.7478 444991.3931 0 306116.4314 599080.3936 0 225557.9638 1629409.539 0 227796.5036 398852.2588 1122281.209 151458.6308 3928936.172 0 0 0 0 0 0 0 476576.9781 0 0 0 0 0 0 0 0 0 895601.2502 1045629.28 0 326019.8999 2784891.011 0 0 0 0 216086.5911 0 0 0 0 0 1291987.209 0 0 0 0 390536.2544 522490.3286 0 0 478541.8314 381558.751 448759.9991 0 794942.5569 389.1912_233.4 C19581 alpha-3-(Nitrosoamino)propyl-3-pyridinemethanol 2M-H Unique NA 389.1912 233.4 4 389.1947_177.2 0 1365883.613 2195587.09 2302347.183 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353084.775 0 0 0 0 0 0 0 0 0 424434.4585 0 383218.994 0 0 0 0 0 0 0 417900.7653 0 0 0 0 0 0 3303218.989 2126732.462 1292817.314 813310.5278 2562314.529 2462935.908 0 191957.6359 0 0 0 0 136470.5819 0 0 0 189820.2046 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2239167.57 2295801.37 789792.7271 744971.2155 2264086.343 1862360.779 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 1679055.023 1813332.947 820537.3226 755310.7249 1885429.491 1547669.462 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 1755382.668 2508191.106 607479.9942 0 389.1947_177.2 C08771;C09491;C10690;C17051;C20197 Neoquassin;Laserolide;Megaphone;Picrasin D;Prostratin M-H;M-H;M-H;M-H;M-H Multiple InChIKey=BDQNCUODBJZKIY-UHFFFAOYNA-N;NA;NA;NA;NA 389.1947 177.2 3;3;3;3;3 389.205_166 0 0 0 0 0 0 0 0 0 0 0 249690.2059 0 0 0 0 0 0 0 77706.82283 488635.7471 0 0 467405.1718 0 0 0 0 0 0 0 0 0 0 0 0 113170.8377 0 0 75571.89948 102518.4404 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104050.6127 0 425482.822 350142.7642 215887.9688 0 0 0 0 0 0 0 201548.1408 0 0 0 0 0 0 131832.1936 0 0 556828.3269 0 0 0 0 196039.1592 0 0 318217.2083 0 0 0 0 0 0 0 0 0 0 0 0 0 76482.55587 0 296234.8712 251743.4975 313053.1856 0 0 0 121957.0553 0 0 0 0 0 0 99399.3726 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259067.298 0 151189.2101 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 82252.19874 0 0 0 0 0 0 0 0 0 0 219742.4622 208872.4975 0 0 0 0 988833.5067 0 208834.9027 0 0 106110.5451 0 168877.0424 0 0 0 0 0 118354.9255 389.205_166 C06956;C08866 Digoxin;Gitoxin;Gitoxigenin 3-O-tridigitoxoside M-2H;M-2H Multiple InChIKey=LTMHDMANZUZIPE-PUGKRICDSA-N;NA 389.205 166 4;4 389.2329_240.5 5111501.648 1893096.456 1391438.167 1179320.952 0 0 10727527.63 10713180.72 9246583.998 8293778.379 8247421.424 6012224.14 9477037.833 7459203.816 11995875.01 8138584.206 9515386.603 9605954.345 9239740.755 6946874.525 5601082.146 7592766.732 9054255.425 9644781.216 2761873.556 0 11040824.68 8622415.839 6896288.493 6676620.832 7041221.687 12125767.61 11342725.8 7408232.008 8787518.476 2671710.397 10009414.71 9295382.748 8885101.056 5010080.275 11172949.72 6370382.449 6252179.993 6846607.37 2685745.977 1966970.466 2813254.299 2152233.843 1484591.787 1753352.497 1104038.759 0 0 0 5848874.542 6504800.616 5615661.832 6184332.307 6250005.205 4763594.132 6145649.717 4245083.943 6302444.803 8892052.301 8395221.185 10594071.58 11902284.76 13953642.16 8850208.558 10325413.43 10151792.51 8692268.768 1945922.339 1860186.281 9280140.754 11414877.26 4844587.635 8521419.668 7856080.807 7306985.947 11153154.15 9910190.569 5259908.883 9608991.689 7666090.772 10204800.97 7752609.913 10962988.62 5546795.658 8014964.116 10824331.11 11218665.14 1664770.833 1801927.526 1752241.752 0 1474850.735 1437634.639 953290.2249 1439873.448 0 0 8164957.723 9397181.592 5791535.304 7201202.039 8655519.437 12325099.71 8406192.868 6802583.299 7871220.64 5054334.253 7021728.967 5254083.292 9497532.447 10391006.86 4136805.235 7858900.664 6175526.716 6632247.145 2628594.879 1959368.079 11292424.37 12368080.56 9913245.748 7730834.157 988456.958 8829286.065 9609640.065 4116694.103 10097847.52 6852875.002 9427975.916 11688333.09 6740027.445 3413827.849 7075113.547 7004389.961 8375988.512 11634446.74 1640348.222 1673228.247 0 1247823.403 2425093.295 2888135.418 0 2571673.858 2755856.805 0 3226492.898 8764066.166 6558222.158 7207335.717 6615917.665 6006398.71 7558481.872 6625520.796 6768459.072 9131814.281 7204403.596 6503090.764 7369220.522 10454319.42 5706198.337 5384404.122 7521571.946 2560711.284 3235790.793 2416096.37 7932371.566 8028311.864 10405785.63 9064420.652 11202425.63 9823540.921 6516276.012 10456741.38 22258974.22 4481924.59 6183140.086 11180396.52 4658832.699 11415530.9 1508097.521 3173749.914 3077464.191 3239590.129 0 5099376.681 0 389.2329_240.5 C05482;C06872 Cortol;Carboprost M+Na-2H;M+Na-2H Multiple InChIKey=FFPUNPBUZDTHJI-XPOJVAQCSA-N;NA 389.2329 240.5 2;2 389.2435_237.4 19679345.65 0 1868021.149 1535344.133 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 1917077.475 1290811.822 0 0 1438276.361 1416006.975 0 0 0 0 0 0 0 0 0 0 7687693.628 0 0 0 0 0 0 2542568.754 0 0 0 1958975.487 0 0 0 0 0 0 0 0 0 0 4202623.758 0 0 0 0 0 0 0 0 0 2695948.575 3396530.07 0 0 0 1568176.522 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7243487.153 0 0 0 0 0 0 0 3537822.055 0 0 0 0 0 0 0 0 0 3450230.796 4791665.637 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 0 6900220.191 6278283.759 534525.856 6796562.708 389.2435_237.4 - - - - - 389.2435 237.4 4 389.2516_208.1 0 2366302.089 1712606.059 781767.0417 484598.8452 573873.9831 12187227.73 6694002.218 2116657.597 9504323.657 2522480.761 5596253.417 2457112.611 8620262.171 2911447.485 2494079.219 6201585.109 2287783.4 2566880.412 2643944.015 2188785.463 14994761.04 6566457.789 2994873.032 490387.8844 486721.8531 7013005.63 7904394.334 5631783.198 6094636.932 6548378.22 10740209.01 7875935.036 2375233.254 6614860.134 2726419.566 6986169.468 2958857.54 7559871.976 7327950.082 6350037.3 2351964.938 4167521.068 3987099.49 423347.0392 392310.6942 2461941.406 2450391.274 1352032.121 2554092.17 2005884.794 1855310.771 1780857.431 1748098.932 6574277.186 3216164.542 2895492.529 5172542.415 4928619.772 2766931.204 0 2539818.98 3170828.138 3392777.104 3406885.696 2842499.318 0 2994207.867 6039864.459 6620608.247 2721182.581 2677089.098 1744555.806 2712043.262 7960799.671 3289747.676 5030833.754 3560257.413 2556346.288 2765477.758 6854369.775 4833341.254 13973054.61 2990884.741 2705114.864 4504346.813 12110681.66 3219063.405 2665413.675 3055573.929 8079811.224 12963306.74 4424073.106 1637824.274 2223912.941 3866090.016 3301261.551 1717747.775 0 528649.0028 562280.3008 572372.6036 4753881.453 5638797.699 6434295.269 6154169.169 1658278.719 5215163.505 9755605.383 4219881.544 2329289.007 1468166.364 6351461.09 3336846.273 3247666.864 1811304.969 4568917.372 9331571.221 1466467.629 5431890.616 4768099.72 1897720.718 11043753.03 8065273.135 2522845.322 4171309.839 3316562.799 4753315.518 5825043.503 2457997.713 17370526.92 7099125.521 5042353.701 3170289.03 6243357.877 4866540.661 11976012.72 3270715.547 8539607.336 8315054.762 1101139.162 422235.0718 1464855.365 519782.1695 1924431.553 1623637.225 1429549.495 1856050.219 827135.4048 833050.1965 4541442.745 1963322.236 3918142.363 5720837.927 10941506.44 5793697.682 6592788.528 7248429.009 13462410.28 4416464.403 3302670.341 5892719.766 1938899.055 2265532.196 3880181.428 6809661.641 7738692.709 1597897.14 849360.3204 5294178.272 1770296.515 3509188.023 1782445.307 8186298.256 8007922.47 6241702.24 4051086.111 3177983.597 15788336.61 1737669.533 3827290.072 10872532.58 1803848.125 5010833.959 6573805.704 0 847707.8759 0 3082154.443 1613916.171 2088876.535 389.2516_208.1 - - - - - 389.2516 208.1 4 389.2675_120.5 0 2189135.655 962925.3852 2142726.851 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 2457897.463 1518052.492 2380700.324 2512253.73 1218109.909 1896242.945 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 1798591.726 1125255.598 2583901.689 2340750.948 1787914.184 2208312.136 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 0 882482.6126 1084768.96 2359042.661 2298905.567 1768221.271 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1694002.538 1235145.478 2100975.158 1865231.607 389.2675_120.5 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 389.2675 120.5 3;3;3;3;3 389.2676_109.4 0 2232312.818 1162150.305 976017.3202 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 0 0 0 1383862.652 1553104.324 2545876.649 2657190.836 1327600.768 1222233.495 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 1322376.524 1005363.978 1970036.813 1817855.716 665891.1002 1419146.575 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 0 0 0 0 0 0 1476139.346 1815218.932 2319036.664 2235828.55 1634715.11 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 1065043.707 0 1184408.24 1663913.922 389.2676_109.4 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 389.2676 109.4 3;3;3;3;3 389.2889_248.9 3046227213 2104314940 1210598485 1240527243 1148202322 1192191303 3045169601 3164960477 3096695815 3031480153 2982638474 2885610553 3233721119 2742038787 3209572183 2933291215 2733180863 2914811695 3166196040 3440491094 2939376890 2834024064 3251477084 3100158061 1256067170 1311774141 3217534972 2917453553 2677488041 2500170395 3014233806 3019669607 3145360813 3363556055 3084861524 2253463557 3167287870 3101851679 3472798891 3067296858 2602118546 2713253778 2367852231 2186241669 1195659334 1181144406 1313210431 1219647502 1457921159 1722594605 1372382494 1374940550 962652837.4 1003964215 2879991882 3080880340 2869163167 2887315739 3039860265 3023102255 3016678561 2588712045 2807022533 2396572102 2415442146 2876662172 3081176838 3552997120 2766190985 3012076420 3205974728 2768192382 1269324133 1264672348 3073571142 3596418098 2752941834 3107485079 2567095406 2457828163 3148109663 2955223063 2716939871 3253829801 2678468531 3194050981 2832120969 3139214345 2807827144 2662005402 3045102547 3237902676 1297069386 1056238473 1370870695 1429834182 1621410772 2104433823 1241780468 1269242670 986145344.5 948944237.7 2629644130 3025282130 3230956008 3111817375 3024001232 3410956366 2873150999 2916998072 2431704754 2471250464 2469808686 2407551998 2498905996 2993248322 2886671487 2609979942 2853770140 3040187435 1259112392 1305671020 3261330930 3188584929 3158063981 2768342949 2940289921 2742742770 3250413348 3053679425 3016738386 3059508280 3003790497 3078085562 3030233277 2767409496 3057614206 2994600237 3061958443 3281373713 1117538110 990084638.3 1293784038 1263073373 1933372176 1857106281 1376566349 1346736722 1180193174 1198284933 2804960571 2820503527 2631311004 3239600586 3011463641 2783263555 2689793953 3109492924 2817524519 2998999575 2680307596 2539306184 3032862621 3381816851 2731779995 3222267188 3091079626 1418345794 1493251421 2851217757 2547784411 2410080712 2712510318 2785753066 3091317230 3327262184 2738304520 3003056349 3173682866 2866578471 2919280638 2999832346 2819406842 3312787967 2975263362 1180509560 1237740155 1551562378 1515788513 1895842610 2221786963 389.2889_248.9 - - - - - 389.2889 248.9 4 389.3072_286.3 0 5154166.712 8285067.045 6099262.841 6712979.504 5131855.816 7808357.995 6367758.833 5012906.494 8630020.456 5838963.986 6439166.133 6990603.519 6495135.835 3693929.603 5619349.736 4816028.366 4815336.05 7770832.531 6640024.311 7186786.597 3603049.324 8466879.007 3886337.388 7460380.695 5361497.213 4846184.263 5481946.269 4553907.527 4526090.546 5660946.443 5513803.755 6644920.392 4430515.357 7163615.002 8027939.798 6316567.036 7498547.243 7902078.241 4907671.321 7226109.283 4113580.952 5006369.961 4285293.872 5518155.41 7524751.779 6244195.889 3730332.742 7435475.064 5665108.217 5197906.334 6720616.998 8429370.769 7609885.085 5317391.192 6420326.187 7292633.431 4839075.392 6032653.762 6505751.055 6182456.985 8015617.935 9213983.742 0 4302031.123 7035179.06 6001856.155 4822100.563 6784092.814 5440521.327 7882338.426 4437794.636 4745080.75 8674531.457 4299500.034 3462120.199 4898990.155 3620848.743 4810880.045 5757778.575 4713321.863 4447895.06 4227685.362 4637778.622 6008113.948 3331232.7 6625897.278 6727209.981 5893087.4 7115119.384 6708411.891 5535695.735 6896620.906 6520402.093 7299011.501 6883277.369 8845001.251 5923438.721 6879526.717 7879618.545 9581836.042 7553529.856 5960836.574 7881767.977 7319085.148 4251912.878 7555594.46 6801642.656 5953457.224 5293675.769 5063476.223 5515765.008 2480748.017 5164102.05 0 5159731.357 6462361.847 6358655.533 6777546.72 5294254.173 6492109.79 9372210.36 6570537.366 7022516.597 5838978.439 5916460.593 6222906.815 5696047.733 4556545.218 4291218.335 4406029.248 5956557.892 6085119.832 5519313.418 5737104.819 5400575.105 6089545.937 6058574.83 5573492.846 6103262.759 8275169.039 4973369.749 6045553.734 6466723.99 5644776.742 7219585.666 6202074.103 7429102.778 5835601.463 5718807.727 7708524.803 6846429.327 6063226.403 6690983.441 5633464.216 6156511.164 5194635.612 4836982.092 5506647.758 5645156.366 7068758.789 6352242.321 6107882.701 4245965.106 6521292.457 3751578.927 6230061.655 7298050.073 6835505.956 6853508.291 4143280.661 5548015.21 5729935.067 6628279.254 7349031.797 4761464.014 7667079.086 7399835.412 6753283.8 7346605.922 6948249.09 6172879.009 3577495.166 5284732.57 5565459.242 2677030.801 6630243.245 8268450.179 5204070.577 8225293.763 8454212.046 389.3072_286.3 - - - - - 389.3072 286.3 4 389.3819_247.2 0 0 0 0 0 0 0 283629.4306 394520.3117 534100.0453 642364.2922 571248.5014 349224.9047 380632.2577 0 0 0 0 0 0 0 1040549.313 0 1258872.601 0 0 0 782852.1659 0 0 558809.7005 307964.3848 0 0 0 0 0 0 456789.739 565522.3074 0 502241.4725 0 542585.5207 0 0 0 0 0 0 0 0 0 0 672764.9012 0 451480.6905 0 650059.0694 0 0 462471.2937 0 0 0 0 0 0 0 0 0 0 0 0 0 275246.5042 0 0 0 0 0 0 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364909.8146 486416.3102 229811.798 522574.0197 280681.0544 349993.7627 390799.3113 340837.7263 460526.1938 244383.7032 441757.8063 292116.8044 421653.5265 321627.8973 537238.0554 543131.1022 572123.2898 316877.5992 565463.8659 352876.6624 450797.3369 403444.3257 0 0 0 0 0 0 439173.6145 406489.8929 605752.2464 322055.5877 419299.4352 433976.1533 492925.791 298397.567 570865.7136 247226.1989 358426.0037 404745.3219 619992.3125 525902.7862 416124.3404 324064.105 250862.1814 419107.5854 402320.9262 377951.1059 392152.8835 423289.9938 171295.8119 397416.7386 314369.7808 480949.2273 437829.8508 611822.6041 474751.377 338634.5113 575376.222 362965.2285 392079.5651 373241.6195 456856.795 333680.6302 417189.4941 416379.3256 488499.8024 0 0 0 496129.3985 390.8003_48.6 C18123 2334455-Heptachlorobiphenyl;PCB 189 M-H Unique NA 390.8003 48.6 3 390.8109_29.7 0 0 0 0 754400.3786 1034615.96 1387979.803 1817528.563 1866813.324 1013922.574 686802.2366 827307.4597 2863955.724 2601241.606 4043302.948 1550427.767 2254994.66 0 2198146.546 1626234.598 1101329.88 599365.2546 2938335.962 1779191.071 788449.7305 863499.2424 1685771.777 1299413.647 1902992.81 854607.5071 2571787.979 1883663.55 1383520.327 2012979.995 1950577.17 1332583.859 2348336.402 1178853.836 1479641.474 1280971.396 1480119.902 1674381.167 1765439.475 876822.745 1246513.79 1046664.202 0 0 0 0 0 89133.18975 2401859.993 1201696.42 855866.5114 1085017.285 1456179.382 984012.4798 2185100.229 1634746.447 513405.6934 1266603.188 1678331.476 3053412.757 1539941.929 1274915.514 2052694.153 913172.7775 1455390.237 1659577.568 965869.7999 2659052.352 3527084.295 1335274.734 1082820.433 1904770.461 1782239.697 1291186.246 1351051.574 2665611.022 1777631.409 1049858.25 3137532.413 1694982.911 1263205.56 1507673.396 808604.545 1782316.539 1071280.743 1314363.83 2318238.375 1545044.747 1920254.599 1902689.669 0 0 0 0 0 145112.754 1090079.943 1259764.681 1357084.011 1819458.215 1321500.339 2081318.604 968647.1104 2040922.753 4258512.404 1164091.639 1492827.941 1044050.479 1066837.986 1711481.743 1920186.846 1776857.663 978877.5055 1585312.058 1943887.298 1549735.545 1344617.477 2586302.075 1050628.474 997927.9474 1476313.387 2647768.488 2637086.757 2226658.569 1162805.175 1366426.674 1718753.862 1980675.26 1298238.462 1284903.495 1425043.753 1938522.309 1752819.176 2121342.803 1920711.33 1859502.335 1016851.704 1367453.231 0 0 0 0 0 0 981042.0871 2360292.548 1213834.206 2415670.974 2817759.172 1771588.442 1245295.576 1019571.048 1753399.819 1523569.785 1125900.073 1542628.393 1000859.002 1434771.627 1470751.835 805209.5898 765815.4129 3665685.634 1557663.765 1186460.458 1302087.48 1123179.629 1144629.605 967410.8538 1359322.524 2025244.32 832900.0942 1651850.747 2296228.772 1710004.264 2352132.408 1742121.004 967855.5838 2133069.292 2097897.467 2844450.524 1903345.373 1574748.313 1529052.801 0 0 0 0 390.8109_29.7 - - - - - 390.8109 29.7 4 390.8288_160.2 349467.3367 0 0 0 402919.7945 293869.1966 1106408.023 821187.7736 582302.6912 456957.4937 271119.5848 389557.695 385332.5076 463928.9312 612076.3167 290721.3162 439925.6076 596490.178 377551.415 421021.6797 233548.5255 0 413614.3054 311917.8965 211019.6734 0 269678.2019 171801.7978 196983.2166 130949.9963 319474.271 260166.5568 221823.5999 212868.3705 257163.0076 162097.3051 240179.0289 214305.186 194731.7727 241533.0214 234034.2982 228929.5231 0 261457.9246 0 247563.4645 0 0 0 0 0 0 187227.5775 488718.346 258223.4087 585670.24 433289.3858 489093.5314 509942.602 209991.8457 542076.8385 497626.1294 471693.6289 0 0 375333.5127 414159.7639 309756.724 253736.288 445462.6717 259367.694 360956.5412 466703.8443 402277.0805 326840.347 311664.0675 250321.5572 344789.4339 0 409433.6966 407338.7604 351352.4596 360103.4627 127960.368 412895.5522 163701.7614 177714.1204 429671.9582 401305.5859 319029.4221 493319.3514 210301.1773 267351.7117 178391.0853 0 0 0 0 0 0 331043.2685 232638.1244 0 264005.8844 196340.6147 194085.035 307556.9566 510288.6718 348609.2141 0 0 356138.1836 0 0 303153.9801 0 0 421382.4172 455398.5389 364003.7223 573518.793 232782.0148 315028.6527 503178.2927 348370.5752 0 478888.0327 371768.1489 648370.4527 0 377235.2781 283113.9677 299900.3595 0 495453.8161 548011.6513 398907.9343 0 0 111986.1765 457660.8358 217318.5665 0 0 0 0 0 0 0 336471.816 0 275752.6474 334949.4142 396590.8689 270328.88 503831.8957 385392.294 0 0 522824.9096 297921.6058 0 467300.703 429408.6544 285032.6337 0 462640.4398 445796.6629 534766.7188 255103.0196 0 0 156150.2833 0 0 305563.4054 227648.1915 0 295254.2547 0 0 0 270357.1352 444894.0325 0 0 0 0 0 0 0 390.8288_160.2 - - - - - 390.8288 160.2 4 390.8408_209.7 55535.01787 44267.33573 37602.47315 0 0 36472.18008 251739.868 317983.8543 427876.0364 535190.395 411655.2068 638726.6793 430512.4877 716321.074 647660.7603 354393.4986 505893.0546 480011.9509 540195.3363 611691.3638 611611.1552 355005.3136 541948.0549 459794.0022 810212.5504 334143.1787 558025.732 363644.0977 466753.4423 158406.6143 675278.0374 431483.2629 438395.585 516546.4041 457721.8881 702806.4735 601671.7698 675046.7634 699415.7742 766075.55 458861.7127 719999.8767 570220.3084 820715.9134 461858.9226 657736.1047 245380.3734 939413.4113 312262.0716 98302.03956 117673.4141 551580.515 0 0 0 439781.8219 398358.7569 464959.227 345072.3718 736589.3412 628019.0455 521502.7342 676937.2882 326519.4874 721691.7634 771749.7512 589794.3324 433187.6767 708177.5957 592353.4762 716513.0548 653432.1916 597232.721 735976.8768 430116.1099 725909.3485 674748.9248 535071.71 696628.5969 588777.0802 534294.491 732777.5344 668151.4779 480835.7574 681349.013 330571.3275 793767.104 527976.6977 737666.6843 531439.5154 617988.8264 678158.5852 548005.7698 259107.1306 82704.17223 40770.99538 57091.60374 97429.56025 77242.15279 98562.69973 0 0 0 0 372938.4499 353636.9092 592847.1661 483331.9244 602308.9139 669030.0513 616568.7473 605819.1901 649339.5126 559602.4338 251907.6036 620232.3658 741665.8184 797516.5836 335373.9138 499600.8068 621340.2801 534816.4184 604900.1324 521493.5659 551106.543 730115.6952 510161.1755 659414.6294 760569.3994 641837.0273 803076.7337 793466.9542 736989.2117 362822.8401 723522.6423 494146.204 634561.2364 443365.6903 752710.4432 581002.3072 701891.7599 889898.3183 67834.34031 38216.38456 174516.2354 100948.3757 162190.2961 336597.0592 15069.26286 47247.48257 138011.8436 272046.0411 359564.5898 502230.4631 609307.3217 514266.007 307663.3925 285633.8069 606388.6409 663526.7765 572508.0148 534393.5699 794970.999 395907.9906 626570.6732 493710.8747 640016.7554 596980.5394 500456.5852 664833.0987 832763.9797 521399.9304 553669.7721 619495.3123 298628.3909 601318.2595 823822.4893 391525.8763 733046.4787 648474.6327 927727.211 796478.8267 855705.6924 457472.6347 671347.3927 774756.8518 686525.4775 24533.72294 0 243927.8418 18176.54019 390.8408_209.7 C07098;C07101 246-Trichlorophenol;245-Trichlorophenol 2M-H;2M-H Multiple NA;NA 390.8408 209.7 4;4 390.8414_24.2 3098021.624 6922990.642 2335511.418 1622118.731 8076208.115 8097721.247 2068525.741 11823503.75 4851219.927 7525350.728 14541779.52 9780899.997 5148262.569 8280699.761 9798460.017 20722323 20746899.81 9840444.564 13308759.82 8729926.514 15141436.33 9549211.458 4894875.339 6614673.819 7707164.288 7701753.505 3078126.623 12850143.51 9952794.399 5088057.552 4912325.378 4952437.709 11577636.4 10677484.96 7306693.81 4128079.257 10219454.08 7899096.948 3564902.304 4634970.748 6155987.852 8719472.114 18072509.85 9711299.218 7160849.399 7054382.138 2340296.72 2004299.931 8221782.932 8458714.655 1440473.924 1553188.29 2844053.623 3621566.863 8742393.349 18562057.61 13173152.56 6341918.015 5290814.501 11423932.37 10233355.48 4248081.643 12787456.87 5337014.937 7968795.724 4263706.948 6903470.606 10732053.23 8864375.613 5557902.322 5650448.838 8268547.445 5439229.722 5938595.758 3155984.33 15237016.16 10316231.93 5846274.602 8781314.562 5770333.344 7452379.107 7352563.558 10224462.18 7697763.518 13316864.01 7015130.1 7525741.92 5940915.28 7080546.004 11622298.22 10521002.54 19677597.67 8694014.84 9239663.424 2312608.663 726853.0152 10988330.4 5668849.746 4341162.43 3759172.706 4816346.685 4521358.16 10036240.82 6116328.434 8566289.915 4963255.577 5218737.288 6029361.733 6794475.864 6473239.313 15755505.5 12220614.27 6555871.562 13864368.38 5852734.69 8661675.583 9898208.153 7626968.913 6514255.171 7602143.918 4091555.328 3601928.214 7933964.961 8509937.589 28305073.27 16503529.93 6218671.605 8071763.111 12359821.86 20699391.56 8281244.305 9265451.034 8852790.976 5268796.698 8066539.493 6290526.154 8125994.095 6280690.694 7681888.797 6291033.614 6120156.734 6737809.022 3838068.683 3637701.107 5725897.248 5566029.682 2856660.174 2681780.416 3707785.625 3670108.406 9991725.292 2469000.715 2078950.721 3855140.357 7703113.337 5951688.371 4350280.013 10982523.6 16857266.96 7888478.126 9634945.837 13188944.01 10242905.23 10775354.36 9656787.679 9021293.701 12506043.21 3786076.604 4357737.088 9023860.836 23898030.79 7249186.217 7102426.107 14677091.75 15076704.72 7656829.69 12905062.39 7941414.801 10216436.89 12729650.75 6851375.812 7999097.642 6945279.861 8520023.337 7102370.426 6484550.539 5888255.861 3186746.075 3171787.879 5513134.146 10004052.78 390.8414_24.2 C07098;C07101 246-Trichlorophenol;245-Trichlorophenol 2M-H;2M-H Multiple NA;NA 390.8414 24.2 4;4 390.8539_147.9 122479.4434 0 0 0 325219.2634 0 316427.7881 588496.0707 448927.0042 517872.0524 287683.8005 433497.9547 385019.9804 0 370515.4866 508012.4599 468140.2221 552509.2267 531151.0206 657282.9147 427444.8131 530278.8283 381339.902 0 427334.6749 0 329699.9124 380152.5746 361006.0443 445397.0129 526247.3264 655157.1848 541600.6161 542867.3639 373163.7361 252287.5962 615064.8299 507932.562 564698.9094 530642.0295 467748.0539 412325.9649 0 528951.1225 134122.0961 361990.603 100975.2883 0 0 0 0 114930.3991 523026.7594 530929.9303 464651.9402 607309.8857 484252.7877 629214.0317 348047.5724 453482.932 605975.5968 470427.8197 642147.9639 233567.5841 421388.8172 283986.1714 446287.0249 327701.2832 463052.0229 497100.9811 360001.1709 385802.3855 510323.8366 405989.8153 426350.6639 593994.4971 456506.436 558401.2709 473782.6311 326823.8361 394517.3243 453086.9161 465715.4242 592738.1818 385519.9329 542605.9295 370681.6301 485662.7856 367256.6099 587912.87 467460.2885 444641.4881 332612.0102 390504.7511 0 162231.9787 0 160179.2736 0 281030.0474 535656.4694 436158.5092 385623.7669 540065.509 328274.0907 273494.0397 458725.5994 519621.4386 417177.0528 441879.5889 471163.6668 595825.7527 606919.6185 593577.3764 324420.2013 665324.4087 346124.0495 447499.7987 532498.4364 507501.6963 451803.2172 650209.2679 417163.5304 371699.3298 282624.231 259790.3471 187027.6714 551438.229 577874.5585 450016.9787 529785.9122 390268.9006 546143.6537 318396.8772 634787.497 378438.2457 396052.8413 372746.4036 602457.7683 419535.0704 449181.3298 409600.8434 51159.1547 0 0 0 0 0 413478.1778 490539.9173 610928.41 352063.5219 694568.5227 516117.5243 495287.7582 517389.5836 367671.2534 238053.3623 482656.0355 391219.2716 566915.2892 468931.3059 631704.7227 229733.491 350059.1841 496099.069 443703.6055 517812.6196 472356.5855 294790.6833 265031.9069 428804.8691 405950.1053 380681.4129 449435.5788 296396.0884 431033.1865 477596.0007 370582.987 223895.4308 378253.3833 216328.006 508026.3876 197043.469 561990.6915 560264.4424 326397.0446 0 0 0 364744.4348 390.8539_147.9 C17104 Costatone M-H Unique NA 390.8539 147.9 3 390.8711_19.7 52819.14365 1744761.698 31009.34909 0 1784725.634 1761839.003 112892.389 118329.5291 98387.28036 880352.0374 1175321.671 709955.7654 819967.749 1310964.415 108257.3594 864339.9833 84967.65061 87370.30459 1089038.883 94512.98702 765606.4614 56142.97436 79155.75088 83026.55039 1664719.448 1291181.044 75830.72491 857888.1604 75626.24372 77696.248 75407.23554 76722.20406 174612.6089 81079.01416 1152020.745 57552.09249 94679.58771 89196.84385 75343.42711 57363.24161 56271.87842 52570.254 781738.4091 466320.4729 1393326.57 1265993.08 4474.328906 4599.831075 4413979.898 0 0 54225.16108 669996.5488 639355.0234 338062.4486 456422.5327 318188.5438 455446.4413 471414.1797 562438.3025 534927.6533 659326.1772 349669.2917 169265.2738 197786.2317 508759.5799 376108.4015 331622.4066 582749.8276 324552.0473 374559.6218 338697.2682 436092.0981 482339.3796 372349.9094 270245.7088 249409.2194 365086.8531 441666.8045 318681.9922 239433.0973 285916.2976 3663328.433 403434.4578 686682.8489 389897.9433 399715.5857 455094.3641 386528.4471 443189.471 470719.9302 382073.9046 2810274.094 3654380.628 1424526.89 83725.81211 86603.66086 101741.1535 81559.60339 94155.22653 400992.4735 532826.3839 5562728.425 458483.6164 410522.8187 358721.7855 423206.1514 296905.1569 259622.9022 321416.7491 189027.7245 364511.3753 301940.6724 342332.6294 620833.6162 501267.6521 388752.6246 594320.2718 484308.194 386739.4816 460126.9365 438135.0005 525215.0174 389331.2798 382689.6544 410509.9091 476119.691 346375.622 292700.4142 343240.1005 299020.8176 457462.9961 354420.6002 525519.5328 352674.0031 566929.8319 472414.6269 567453.811 353831.3136 395679.0213 3363712.524 2540843.536 142242.4627 106564.0397 87815.07896 0 0 0 450000.6237 485288.5997 3145365.88 372168.0766 385059.36 266845.3593 200006.6947 102473.1561 266193.7209 2421874.663 206401.7237 117449.3375 2783992.39 37143.67008 3069323.757 485664.1689 61455.0179 488881.5258 424384.8487 312950.0734 488760.7456 1395959.941 0 0 0 1346989.283 1382919.983 1662557.71 0 0 801145.461 0 0 1692439.33 0 0 0 1886433.187 1822880.322 0 0 0 0 390.8711_19.7 C18966 Bromophos-ethyl M-H Unique NA 390.8711 19.7 3 390.8784_27 14899855.85 30840963.54 28166146.73 29797746.53 9755285.099 8926389.998 9279611.198 7206470.625 7171188.961 7506151.278 6754347.139 6732141.762 5065566.434 5755860.328 6908620.835 4777082.518 4862763.156 8073274.416 6503179.607 7513584.011 6210540.085 7314507.958 9445722.975 8954381.839 7767743.201 8810448.82 7753515.927 5362644.229 6951051.513 8574346.757 7537387.671 7426476.722 4937106.6 6625807.793 8299276.788 6729488.465 3739917.123 8694233.73 8755148.165 8590038.511 9290415.632 6295219.651 5905205.022 6858193.139 8528759.094 8712243.571 27832618.42 27034914.17 27791126.11 31152254.38 27752587.78 29548364.01 8874038.303 9626743.684 10232960.83 9499635.53 10295661.51 10059848.09 8678397.561 5986959.349 9048434.348 8487685.517 9160193.172 8916763.449 8352526.716 9045220.994 7336306.26 8363070.647 6889730.625 7576933.957 7338871.222 7256394.262 8515471.674 9224973.834 6401779.893 5936537.345 7058108.001 6757983.444 6261939.651 6483146.17 6289322.042 6628327.425 4637966.883 6236414.645 6073512.761 4330198.404 6720198.177 7161029.362 8025434.054 4847021.644 7541303.311 5822671.905 7653762.477 7199863.828 28249349.34 26846165.84 30692510.01 25978974.14 31652264.95 29071511.14 10636541.05 11279618.02 8086322.143 9114057.804 6317621.289 9488008.95 7512881.728 7567472.835 6248612.435 6263790.82 6971098.995 7128404.107 7083792.326 6020144.582 7734027.086 7411676.884 8350656.237 7112188.398 7819598.734 8780182.114 10912153.42 10395674.1 6183102.91 6614357.659 4865127.575 5141847.664 8397421.25 8008566.766 4983224.942 4144384.294 6041007.617 6653217.993 7150316.581 6100694.313 5308422.217 8677024.758 6827187.731 7743035.559 8051572.137 7628168.695 8470837.419 8352170.965 30589942.67 28430307.12 27994335.3 26703879.62 27223435.84 27094969.59 10193762.69 8871767.603 8081220.935 7063023.041 10660740.77 9656653.88 8876443.423 6541029.14 8041309.864 7155207.222 8635898.39 6589509.434 6310177.152 5553904.753 5834723.232 7055070.446 6786643.494 8034111.835 6600489.139 9506098.135 9419472.448 6653586.604 5944287.005 6872809.822 9442794.535 5783985.138 5758985.838 4743591.928 6049516.692 9377493.611 3528124.329 7194439.085 7222672.239 6331279.116 6586689.067 7442423.949 7389682.634 7982197.168 8456456.167 32321933.3 28868586.69 28307423.51 10070726.82 390.8784_27 - - - - - 390.8784 27 4 390.8793_227 0 0 0 0 165128.1271 482531.8065 1435396.771 2119428.005 2896985.729 1985162.421 2031242.242 2718457.437 2562021.242 2796703.948 2641076.323 3106709.904 1326417.222 3499448.548 3095016.87 3475383.61 2839670.08 3139475.647 3830903.735 3298415.633 3862186.376 2922612.283 2440743.967 3026467.128 2513012.524 951265.8469 2714650.998 3641043.317 2147893.23 2493454.583 3334606.086 2081901.936 3483323.994 3778301.998 1823186.827 5153140.578 4388645.339 4146203.571 2669332.465 2292210.417 3781175.372 4435794 0 234867.5167 0 0 0 0 0 0 429344.295 1303229.078 2006092.566 3766056.808 2813082.639 4028420.015 4589338.99 3444917.83 3534169.282 2805284.501 2147409.94 4247705.29 825197.4854 2417025.333 4060940.468 4208418.782 3081121.312 2722169.008 2284258.464 4134182.155 2980918.612 3487905.372 1570022.021 3172875.4 2760874.395 3496704.038 3098420.524 2447941.128 3345129.277 2550070.601 3701112.537 1340132.593 2147548.647 2470348.16 1833177.039 3432150.249 1927116.249 2693445.238 3637290.409 3015361.893 191096.6442 0 0 537418.3396 608970.8715 0 506570.3564 0 1092016.717 1181714.681 898284.8527 2374328.852 2518499.534 1683435.679 3864485.061 1021428.347 1920718.728 3021669.864 4195192.975 4022725.031 1920186.406 1940967.757 2839937.509 1833160.455 3276500.337 3183242.94 4459300.216 3597020.976 1734262.466 3345881.309 3672197.652 2994816.081 4375006.762 3008054.855 2835920.872 2967825.721 2978788.553 1976698.335 2938958.417 1194484.219 3863577.806 3021529.711 1277715.957 2967359.737 2996362.642 4248591.62 4310775.358 2267072.732 642742.3957 592650.6806 786019.9679 0 0 0 0 231674.9315 660908.4141 1163365.092 1495347.601 2167955.607 2489211.549 1958903.464 442021.5527 1256116.003 1987598.819 3003295.997 1765336.025 549900.8813 2806669.655 1526778.451 1413923.871 3078438.66 2021783.589 2808233.12 3066899.465 4243949.516 4102916.012 4414818.377 4458366.644 4194076.248 4019433.928 2549263.208 4019531.715 4038023.735 2511138.315 4113622.739 4218150.369 4028424.415 3990022.6 3909688.986 3906261.892 4172276.464 4000860.56 0 0 0 0 390.8793_227 - - - - - 390.8793 227 4 390.9174_26.6 5409433.456 1590257.902 1143585.51 1959322.657 5163832.227 4686518.919 3769665.226 3138140.697 4222861.971 4602057.697 4072373.621 3944397.872 4311688.451 4183290.758 4209791.165 4508351.875 3707664.94 3524243.396 3503251.23 5232223.393 4741762.64 5354109.077 3900577.938 5078825.349 4670719.826 4778644.89 4405610.987 3331532.473 5249209.958 5113380.015 4271245.22 4662326.289 4527300.911 5759975.137 4009079.085 4471035.625 3598700.803 4906530.795 4150172.138 5383093.789 4182863.647 4104532.102 4838545.787 5013489.979 4515788.717 4864148.916 2044535.915 1415075.182 0 0 1568849.923 826434.7151 4375757.267 4312216.336 5112196.018 4630653.274 4946128.022 4701814.447 6438008.724 5836756.916 4875594.985 4912407.244 6422107.78 4042266.596 4080282.335 3032955.778 3818908.869 3783749.016 2949622.975 4983010.313 3590258.13 4179516.801 3265690.304 3464383.341 4862855.913 4897794.177 3715091.052 4717616.988 4068397.658 3495618.866 4512456.191 4046294.716 4208101.151 4988253.764 4283081.783 6220665.164 4091397.373 3901261.578 4081805.09 3926355.442 4165419.459 4379642.089 4868196.691 4317130.456 1938346.941 1969499.864 0 1884407.939 1114020.805 1014870.105 3743116.098 3617922.981 5006735.446 4679870.729 5148712.06 4224871.302 3618612.734 4771183.327 5402628.945 4582814.001 4610788.095 3867332.864 4813562.193 3798503.631 3092728.094 4130357.438 5301919.108 4886374.657 4325427.696 5326416.035 3865106.106 3558021.808 4884523.021 4905791.019 5427567.757 4515338.086 4123138.639 4089950.086 5692969.212 4206001.209 4448492.169 4195074.711 4286360.014 4027997.358 5703108.581 4069777.946 4555921.012 4303331.626 5100478.04 4384756.412 4611775.88 4673980.534 1094134.157 1268570.473 1879906.655 912500.5019 1488498.519 1460515.513 4171987.271 3765190.086 4917342.761 3835974.202 3394362.867 4568959.856 4733963.441 4297629.73 4759805.019 4636591.163 4113205.802 4440300.208 5032990.078 5160935.352 4590519.255 4226099.369 4245805.191 4849164.57 4254978.141 3909051.301 4273288.44 4493890.51 3953795.835 5203372.662 3046728.58 4318260.815 5656657.429 4836559.435 5069084.813 3388832.312 5346770.229 5015612.161 5961474.67 4909575.844 4237692.784 4389873.564 5444093.176 4769325.154 5067457.043 1584497.313 1431938.833 974044.7059 4569752.551 390.9174_26.6 - - - - - 390.9174 26.6 4 390.9384_279.4 1245625.281 596422.5761 973561.2177 850544.7117 1926375.953 1884098.507 2591122.603 2806002.352 2289944.17 3023407.282 2674211.54 2552413.529 2315278.014 2186095.642 1951984.547 1555450.511 1595925.578 2550464.677 1940253.198 2656890.193 3068689.414 2565024.637 2530835.543 2955466.661 1771946.08 2078144.04 2765278.745 1848145.27 2464853.95 1763070.477 2954593.069 2710328.209 3022177.223 2746897.554 2657994.748 2467632.915 2806282.037 3536123.12 2775403.216 2760931.448 1743080.251 3540113.025 2299557.377 2461088.534 1953168.352 1834564.978 660443.291 573351.8065 1309093.41 1410231.656 1151079.651 1353759.037 1839042.871 1932343.157 2067546.851 2965924.661 2202704.283 2958695.296 2182373.008 2653237.071 3629976.163 3140567.394 3036132.555 2141598.759 1933759.629 1580882.763 1686490.59 2476038.053 1842977.584 2780984.96 2184441.715 2226266.295 2283455.672 1868111.899 2531065.894 3145505.568 2645809.571 1773080.742 1286511.612 840772.4288 1711064.89 1886337.944 2150537.69 3079763.487 2814628.455 3092846.832 2674471.979 2506056.67 2975789.138 3004084.188 3973415.259 2676116.413 1566209.767 1682255.782 914827.3808 1335142.807 1100262.268 2131028.848 799100.2637 973212.3091 1355132.245 1250584.038 2533850.616 3123409.79 3359518.267 2405333.65 2884427.976 3435176.915 2444346.006 872702.2618 1534162.465 2408409.765 1910484.364 1523573.083 2624983.353 2179102.865 3495364.426 2705251.743 2894822.784 2773605.479 1866683.44 1673115.911 2275690.25 3346949.343 1690820.552 2473721.51 2898871.771 2665238.952 2921763.973 1978360.359 2849103.676 2343493.731 2828372.794 3119997.682 3025753.065 2199294.32 2957256.926 3241440.404 2230548.304 2772670.34 1195076.159 1289929.108 889988.5514 1243840.538 1033127.154 1562991.959 723585.468 721800.7734 1230780.229 1321461.239 3218332.651 1738943.711 2950329.546 2446200.72 3237686.01 2763292.145 1532041.597 1774429.55 2958939.622 3281856.543 2671257.91 3231895.189 2244028.968 2568204.305 2510435.242 2712317.738 1978654.184 1679095.43 1989500.176 2593062.74 1414400.111 2079108.876 2206749.656 2869120.673 3199829.503 2450426.75 3067413.15 2265053.777 3456360.261 2706099.398 2900852.333 3214301.506 2330311.009 2429314.594 1974277.161 1303693.3 1376674.844 1476422.858 1142780.212 1439268.641 1960204.585 390.9384_279.4 - - - - - 390.9384 279.4 4 391.01_51.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261077.7195 0 0 256958.792 125982.0131 0 0 0 0 0 0 0 0 0 0 0 425015.8945 0 0 0 0 0 0 0 0 0 0 0 459992.1709 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111816.3657 306771.7703 0 0 0 783949.5044 0 327171.8845 692738.253 0 401306.2705 526416.0438 0 0 0 280550.2645 0 0 0 0 865403.3374 197172.3361 0 230703.6061 0 316946.2373 0 0 110884.0578 299386.619 0 0 0 0 0 0 0 0 0 0 0 0 0 339695.7923 168837.3916 0 0 498486.2892 0 1515986.419 592335.3315 94254.95473 286478.5171 0 0 153758.93 0 0 316071.8715 260089.2196 0 0 0 340354.7652 303099.8138 284420.5441 0 338905.6526 599686.6126 0 0 0 0 314603.252 0 319005.0744 0 0 201974.491 637337.1943 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288648.6256 0 0 0 0 0 0 0 260938.1123 0 296703.2699 203988.9401 0 0 0 0 229194.5944 72572.49422 0 913986.655 155930.4259 0 0 0 1216858.648 369366.2268 0 0 0 0 0 0 0 0 0 0 391.01_51.9 C18013;C18014 33-Biflaviolin;38-Biflaviolin M-H2O-H;M-H2O-H Multiple NA;NA 391.01 51.9 4;4 391.0713_192.3 0 0 252235.588 354945.2476 427454.7455 329611.1546 0 0 0 0 0 288011.9514 0 123797.5501 0 0 0 124320.3977 0 208708.1616 0 0 0 0 0 229441.0703 290935.7452 0 0 0 0 165279.9358 0 0 207019.0264 367366.4949 244972.7677 0 143486.6512 0 141438.4645 0 0 0 158901.9506 142099.7314 151344.2551 267444.5168 0 390264.5395 398344.753 329713.5487 487238.8417 513799.6283 0 190724.6748 156258.0347 142937.9781 175734.1574 245011.7152 202448.5204 181900.3772 202218.1558 0 155475.5565 198234.0536 227587.7732 204832.4451 145935.8912 152650.7342 204258.1201 166484.6689 291043.7063 218505.9813 155778.2671 210473.8398 0 0 184769.4638 136698.4604 0 0 0 0 0 0 0 197380.8161 192464.3084 211331.837 209630.4388 171445.9168 193518.5597 177663.8577 217165.2022 252444.6232 418554.6472 316420.1647 424231.5807 417426.1554 494932.5496 497853.3524 320929.3837 302641.3146 251608.8472 301378.0948 186214.53 0 248588.7281 0 219398.5965 120603.8451 205719.5465 160495.1492 163734.5381 134247.1025 246924.8572 211348.1701 0 0 227495.2953 278787.1783 0 215673.7507 0 0 94698.7299 112928.757 0 175327.7842 0 192055.1682 229268.8011 211025.0696 178653.5912 0 0 165291.8374 144678.0574 207911.9221 204668.9862 196615.6577 141328.2274 0 359362.2212 352278.061 325558.2548 407802.6604 332740.7165 495497.2387 389124.9468 352234.1547 295894.1523 247098.3161 193379.0221 171537.4807 269423.4702 278477.4989 0 216532.2847 0 196830.8946 190848.2171 170310.5164 174530.1865 265386.9843 201715.4318 222515.123 225603.3612 134849.1722 0 75841.49948 142445.4469 280228.2832 182010.3427 174333.6535 192262.2256 228064.688 235166.8961 232671.1518 217789.9673 0 154454.5474 106981.2079 0 164556.5377 214189.6496 222614.5153 352978.9537 439674.784 0 391.0713_192.3 C10937;C13758 Bensulfuron-methyl;Bensulfuron methyl;Methyl bensulfuron;Bay-K-8644;BayK8644 M-H2O-H;M+Cl Multiple NA;NA 391.0713 192.3 4;4 391.1207_21.4 4709295.217 1393769.704 1785378.011 1826307.008 8412396.248 7616830.701 1620173.462 2346189.153 3039825.942 3519512.416 3062533.103 2437809.294 2300893.443 3610946.204 2066689.536 6031770.698 2699961.173 1979659.228 2490349.115 2514202.601 3824235.972 4527256.158 4825841.635 3184860.254 7485909.133 6978612.389 2170520.358 2963029.961 3305847.675 2938905.255 3171087.479 2836118.264 3388534.69 2940155.334 3681744.628 3114807.496 3586445.014 4002442.95 2678960.405 3433302.567 4123363.637 4606453.831 3654944.24 3413437.295 7094077.454 6830929.088 1834203.858 1724024.178 2010801.65 2968095.289 8480952.582 7843940.549 4835909.717 4083875.322 3030707.673 2376518.684 2814550.297 2343860.933 2497148.057 2636735.57 2325991.984 2640770.544 4321945.62 2941680.684 2805067.502 2224022.854 2111967.996 2803952.555 3470005.043 2596725.309 2269018.882 2983315.734 4454590.235 3823455.803 2672490.225 3270772.651 2756224.239 2138997.947 2122561.703 2334171.782 2235181.328 2468918.753 3028819.741 2920518.715 2808870.674 2547000.762 2562744.702 2349156.39 2872693.892 3545504.954 2940052.172 2961086.294 7662698.748 7374821.359 8376689.323 7531442.775 2698988.614 1509084.922 3631347.111 3570777.399 4260787.112 3641233.505 2985201.667 718900.3588 2627706.705 2630534.058 2278678.621 3256802.775 4150662.805 3851954.839 3435103.556 1782538.233 4726649.943 2576153.342 1679660.99 2806800.452 2244205.58 2683090.016 2995613.592 2961720.969 4780244.699 4300074.012 3568111.792 2556130.051 2509346.168 4090327.245 2716542.944 4405743.574 4774069.133 2707305.288 5557465.012 2178388.154 3117192.71 2096356.949 6474016.859 2649030.392 2429651.237 4846076.722 4571310.169 5290593.676 9399200.132 9290591.687 3385823.988 3335823.276 1979940.291 1794751.505 1069828.457 1128756.84 2781283.201 2132682.97 3045176.461 1082134.366 1435271.59 1333165.518 4149970.809 3897659.856 3467392.317 4174408.233 1863863.54 2407845.869 5568006.345 5335492.902 5107122.21 6678048.853 5882107.079 3769680.03 2482818.582 2175801.233 2236364.81 4575742.534 4193002.457 3545902.255 2323732.766 3121315.95 5210250.57 4842240.842 5111009.002 2911088.542 4978986.633 5268028.491 5131178.607 4742665.244 3462710.455 4307447.842 4901796.503 5753684.857 5254519.295 1024696.691 1289039.726 1849412.845 6472037.218 391.1207_21.4 C07780;C07783 Chlorpheniramine maleate;Dexchlorpheniramine maleate;d-Chlorpheniramine maleate M_[+1];M_[+1] Multiple NA;NA 391.1207 21.4 2;2 391.1929_125.5 0 421304.7074 249839.7513 272480.5937 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255431.9634 251246.3739 305522.3298 228464.8593 240297.2968 275085.0671 21873.78677 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197807.4771 256598.053 200017.6857 188996.0182 205444.7146 208099.7916 0 0 0 0 0 0 751697.4429 0 0 0 0 0 0 0 0 0 0 0 0 49468.79614 0 0 49139.45089 529747.8055 49411.08 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95842.30225 0 0 224966.7618 178056.5897 223452.6885 232306.9457 228180.638 251325.6894 0 0 0 0 0 0 0 0 0 0 0 0 0 413433.3307 0 0 0 0 0 0 0 0 0 0 150005.9707 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195451.608 186216.8702 228104.5018 0 391.1929_125.5 C06848;C07413;C08573;C08846;C10425;C15319;C15643 Betamethasone;Paramethasone;Abyssinone VI;Mulberrofuran A;Hispaglabridin A;9alpha-Fluoro-11beta17alpha21-trihydroxy-6alpha-methylpregna-14-diene-320-dione;9alpha-Fluoro-6alpha-methylprednisolone;Dexamethasone M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple InChIKey=UREBDLICKHMUKA-DVTGEIKXSA-N;InChIKey=MKPDWECBUAZOHP-AFYJWTTESA-N;NA;InChIKey=MQYYTNPXQXSQGM-CAOOACKPSA-N;NA;NA;InChIKey=UREBDLICKHMUKA-CXSFZGCWSA-N 391.1929 125.5 3;3;3;3;3;3;3 391.2044_252.3 1733224.533 0 0 0 116266.511 994783.3444 1162308.061 2510516.661 2948393.613 2977398.459 2896221.52 3419772.53 3194607.895 3018661.065 2370068.599 2813139.073 2168382.95 2187288.553 2523551.265 2521711.724 2704022.491 3085056.268 3220887.387 3155052.897 4770892.832 4813219.248 2653883.105 2116444.105 2049313.252 6461370.415 2491322.978 2962270.191 3169469.174 2531855.501 3839108.503 5004029.924 3261936.924 2971946.638 2590751.98 2347290.191 3001253.76 3742153.375 3345790.926 3154342.855 5312438.164 5391636.671 0 0 0 394858.4974 0 0 0 0 892352.4904 1903847.992 3086449.7 2421781.322 3525502.869 3001212.759 2780455.421 3651608.446 4737198.959 2935186.864 2282960.86 2430170.294 4458157.032 5092623.368 2568642.683 1950086.571 3534025.919 2720442.21 4092872.2 3894222.979 3453333.621 3645357.338 2918267.646 4534057.363 2732285.019 4111377.252 3008129.902 3403054.329 3712825.141 3227029.085 2823132.787 3011925.752 3406522.18 3711358.236 3062600.461 3249320.896 2735123.384 3211984.309 4633511.128 4270950.658 0 0 0 0 0 0 288956.5177 577987.6726 359600.1715 1557267.09 2023349.28 1722426.005 3071345.652 2071186.733 3180369.338 3355307.872 2946597.051 1963145.091 2214245.84 1862644.281 2808294.791 3559847.75 2873654.521 2291102.812 3297012.832 3492456.783 3507273.67 3335156.128 3283508.771 3078121.909 4781924.607 3853203.867 2171226.279 3786206.252 4546712.828 3110052.46 2144373.057 3477980.216 3267186.77 3296910.583 3778990.097 2299218.983 2412951.063 2745311.196 4838432.968 3462048.134 2695657.305 3741802.138 0 0 0 0 0 0 1214572.777 1246581.222 1458000.7 1430061.185 1913935.743 1738884.349 1819960.868 2310961.495 4867016.77 5772136.746 3461604.046 3287826.295 3178122.818 2340589.362 4241476.954 5567295.888 1819676.26 3007305.248 2200691.441 3464978.112 3480113.424 2918438.466 3141602.701 2200624.824 1442337.561 2651935.738 3914456.062 3087015.123 2924956.735 2695075.699 3690768.782 2268151.653 1637526.829 1819797.952 2492454.318 3799402.096 3200641.764 2760998.766 3903523.244 0 0 0 0 391.2044_252.3 C01397;C14029 Arachidonyltrifluoromethane;AACOCF3;Trimipramine maleate M+Cl;M-H2O-H Multiple NA;NA 391.2044 252.3 4;4 391.2106_69.6 0 4658951.144 1670197.246 1285053.999 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 988998.9156 0 0 0 0 0 0 802340.3397 0 0 0 0 0 0 0 650625.6033 0 0 0 0 0 0 0 1063084.348 0 0 1976765.835 1376372.6 4298252.95 3806569.737 3396539.64 1536246.057 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 1229708.571 1581538.63 2998373.799 3131416.509 1600994.651 1723021.194 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 1721197.878 1367260.325 3281190.559 3240155.409 1992622.735 2068782.703 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357801.0155 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1517311.769 3646009.359 0 391.2106_69.6 C05961;C05963 6-Keto-prostaglandin F1alpha;6-Keto-prostaglandin F1a;6-Keto-PGF1alpha;6-Keto-PGF1a;Thromboxane B2;TXB2 M+Na-2H;M+Na-2H Multiple InChIKey=KFGOFTHODYBSGM-ZUNNJUQCSA-N;InChIKey=XNRNNGPBEPRNAR-JQBLCGNGSA-N 391.2106 69.6 2;2 391.2133_178.4 0 3541406.657 2262037.015 2083642.725 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 470284.3535 0 0 0 0 0 556486.8683 0 0 0 0 0 0 0 0 0 0 2469679.849 2437498.986 3175262.619 1676521.322 2407030.62 1850001.416 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 2838559.189 2503543.491 2622536.159 2341038.299 1623726.538 2290238.678 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 0 0 0 1933636.237 2263596.98 3195391.551 2982295.102 2285006.756 2354364.034 0 0 0 0 0 0 0 0 669330.3718 802017.512 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 3176692.681 3028429.064 3655913.04 0 391.2133_178.4 C09115;C17004;C17013 Isodomedin;Kalihinol A;Nigakilactone B;Simalikalactone A;Quassin M-H;M-H;M-H Multiple NA;NA;NA 391.2133 178.4 2;2;2 391.2236_181.2 1094299.278 737860.5205 371099.2741 416535.6703 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1264209.439 0 0 0 0 0 788495.9185 0 0 0 0 0 0 0 0 0 0 398686.0439 371600.2736 823645.3746 840153.7082 723506.7574 737698.2715 0 0 0 0 0 0 0 0 0 0 72023.11852 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 697447.5413 593182.9219 781904.1312 777135.0742 551386.2476 539380.7407 0 0 0 0 0 0 0 0 0 28769.38489 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 519314.7423 548308.379 980518.5986 661095.6784 491402.0602 441275.9534 0 0 0 0 0 0 0 0 546220.5119 619869.8412 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 426310.5005 444322.0274 780319.2705 1299063.451 391.2236_181.2 C04036 1-Palmitoylglycerol 3-phosphate;1-Hexadecanoyl-sn-glycero-3-phosphate M-H2O-H Unique NA 391.2236 181.2 2 391.2293_252.4 0 0 0 0 0 0 762130.9868 0 0 0 0 0 0 0 0 0 715781.2398 0 565019.3336 0 607941.7797 779880.2769 0 0 550722.3134 719599.6743 2046116.359 0 3886205.375 1054765.996 0 2737335.032 0 0 3958209.663 1437056.938 1004274.194 0 762663.7041 791428.3423 0 0 684443.8243 646112.8735 3589598.212 573462.7413 552311.5377 577684.8637 0 0 0 298987.2839 0 592413.4561 0 0 457468.4771 0 1475895.001 101202.5362 207282.6871 139295.7268 495734.9788 917293.1982 0 3113218.881 0 0 0 0 0 0 0 0 2274206.788 0 0 0 1886270.928 121925.3828 0 0 100964.6679 0 0 0 0 0 2845382.007 0 0 3035211.492 0 124196.3049 0 558950.9999 0 0 682124.9694 0 355528.6986 0 0 0 0 1814119.152 0 3461856.207 0 0 0 2327025.583 0 0 1094473.251 0 0 0 0 0 0 0 0 0 0 0 0 0 3785842.64 0 2185551.12 0 3381299.017 0 0 0 1930590.33 0 0 1318633.414 1975930.759 0 0 0 0 0 0 0 0 0 0 0 1471616.506 0 0 0 0 0 0 0 0 1640547.947 0 5651050.478 2715918.306 0 1437581.216 0 0 0 0 3014734.556 0 0 0 0 1674764.879 2144675.227 0 0 2617160.69 1988174.794 2261340.638 0 4123865.834 0 0 0 0 0 0 391.2293_252.4 - - - - - 391.2293 252.4 4 391.2317_186.7 0 0 0 1664191.152 0 0 575038.1425 0 688086.0579 525574.2409 0 687038.7311 0 689006.7991 567766.4538 516778.2723 500392.0989 0 455214.3726 649592.5716 600016.8611 712232.2018 0 0 815447.4937 793696.7875 864446.4275 0 0 1183297.746 0 781515.3544 0 678567.8459 0 1411864.21 823127.9994 872445.7776 845508.0211 961815.1438 0 0 682752.5558 867588.572 934844.3863 935645.2736 549966.6601 789358.4018 0 0 407950.9483 534842.8314 0 513526.4131 0 590512.1431 631792.4209 605762.439 611744.955 614584.9495 486988.2385 1325947.8 2416180.314 741537.8624 638861.3826 678581.9794 715993.4966 723687.4668 579021.3661 837406.1041 538491.5063 826100.8924 797367.104 796659.2174 878730.37 854381.4003 1066111.457 594933.9584 803669.6256 949379.7863 804024.1515 0 815454.9184 860363.9163 864420.8641 915521.5396 881553.1772 881709.6114 1084032.641 682757.054 902332.4173 923371.7984 943758.3508 883005.6557 821729.911 628193.2689 532206.4635 281324.6537 307468.3378 0 444802.7976 519505.6675 0 673735.6567 979304.7901 710402.423 859025.0014 631920.1826 880618.1042 809458.3818 758983.1199 720306.2662 844743.2629 772617.137 770093.1748 1402161.686 1018299.529 943186.5553 967026.3669 947746.8963 861633.0161 875276.5937 1005401.269 1004622.092 915536.1025 793315.1414 989831.6567 1032983.206 815428.0944 818005.0375 926160.1672 951892.1537 952129.1736 992578.2981 1110889.826 1028037.259 996420.8076 1066533.659 1032140.291 1323067.575 1066752.753 1073463.402 557874.7938 175286.9675 486891.94 280129.3433 114713.2676 314605.5791 355357.875 479611.9035 568613.6242 604145.8925 1664688.454 963709.0756 681580.0321 826928.9854 868470.0484 1230968.808 0 855299.543 877370.3207 772612.6358 893091.8744 781521.9283 930871.5108 785086.9148 882665.1826 885885.0626 886857.5746 1035749.799 905757.9164 968714.6227 924631.5316 938789.5827 976888.7683 955634.3193 1026137.265 985172.1586 1022371.161 1072491.778 921323.454 1097168.727 1059753.24 1007434.031 949470.8449 971854.9913 1111579.678 645765.7987 393160.563 598133.7571 354783.9226 391.2317_186.7 C13311 Fasoracetam;NS 105 2M-H Unique NA 391.2317 186.7 4 391.2451_250.4 7734406.259 0 893127.4121 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28256.29962 421471.7098 0 0 0 628619.817 0 0 0 0 0 0 0 0 0 0 788979.6648 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1001638.652 0 0 343148.6015 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2062447.087 908627.5519 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2646189.656 2155331.629 0 2322587.893 391.2451_250.4 C13674;C14581;C20777;C20778;C20779 1-Naphthylacetylspermine;13-Diphenylpropane;Gypenoside LXXV;Ginsenoside LXXV;Ginsenoside Rg3;Ginsenoside F2 M+Na-2H;2M-H;M-2H;M-2H;M-2H Multiple NA;InChIKey=VEAFKIYNHVBNIP-UHFFFAOYSA-N;NA;NA;NA 391.2451 250.4 4;4;4;4;4 391.2466_193.6 7299051.63 146483.5608 0 0 0 22913.62041 166076.3743 0 31561.30366 0 51739.69124 0 76355.65431 0 0 58888.70953 0 0 0 0 0 0 239771.085 0 0 0 0 0 0 197008.074 0 0 0 0 0 389463.4734 0 0 0 0 0 0 0 114120.5855 0 0 0 435386.8827 0 0 0 762916.9492 0 0 1251364.657 0 0 0 0 0 0 0 515814.3152 0 0 0 0 0 0 0 0 0 0 0 0 0 0 814928.2877 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 54743.64765 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1157754.132 0 0 0 0 0 0 0 0 0 0 0 0 0 0 531610.7016 0 0 84420.31778 0 0 0 0 0 0 146079.2209 0 0 0 2223021.517 0 0 0 0 88694.48346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3301703.186 1333300.626 0 1488334.421 391.2466_193.6 C13674;C14581 1-Naphthylacetylspermine;13-Diphenylpropane M+Na-2H;2M-H Multiple NA;InChIKey=VEAFKIYNHVBNIP-UHFFFAOYSA-N 391.2466 193.6 4;4 391.2636_240 41139589 9890545.06 8409895.663 9456099.184 3779152.417 5614113.118 9843708.094 11315683.35 11508656.56 13017584.9 12340434.23 11756254.83 12641166.77 11275835.38 12623325.29 12990772.87 11839028.05 11068545.39 12534777.66 12201755.33 11554165.91 12267579.7 11787413.06 12069059.08 8684813.529 9245381.671 11842269.01 12856744.63 11347223.72 11760355.77 11826775.63 13116553.44 12557397.9 12986641.97 12233306.91 9531690.516 12498556.69 14123717.34 13502471.84 13298365.34 16566452.62 19584726.77 17271579.52 15858630.33 8812228.088 8955038.37 21229944.26 18356437.84 10045379.56 2220332.551 7011436.472 8077620.358 0 401950.3462 9187030.342 11308698.73 11433591.96 11772463.6 12056102.97 12157331.62 11395270.89 10755247.12 14906127.57 18398382.8 17721723.36 15390739.24 17897450.04 23015051.22 15603894.54 16279765.54 15741838.26 14544238.32 5103692.062 5083857.332 14876737.97 17936923.26 14933738.15 17820983.34 14373532.47 13915047.09 17673286.08 17237102.67 13373869.66 16384394.45 13136797.72 16331431.8 13791164.54 15417700.08 13268471.03 14054332.6 14856215 15308088.81 5729371.733 4908454.139 19016663.49 16801504.87 5498519.572 3751607.735 7766497.077 6324231.569 0 0 8653466.23 12499749.34 15790864.18 15090816.37 15071402.78 17522704.15 14626892.82 16952423.91 15104480.48 11350112.13 13457784.16 13019533.83 13286872.31 15901984.93 14992467.07 12909668.36 13573542.22 15312439.07 4840684.41 4108030.62 14393351.56 16425959.3 16828649.63 14496353.17 13862395.85 15454268.75 22191812.01 17151540.31 16423393.52 15596641.7 16163510.77 14526551.94 17472729.6 12872701.14 14749356.61 14376582.81 16434415.01 16410109.7 3752981.39 3686723.066 13731316.46 13297242.74 9202633.256 4541459.709 8203571.225 8040731.601 585215.8777 693763.8325 7373546.131 9497173.649 12394717.89 13681044.37 13904452.84 13030123.07 12042887.12 13469502.12 12672094.8 14526087.62 13895862.73 12825752.99 15221301.44 17700192.13 11840751.18 15277622.55 13290961.43 6300913.98 5766865.258 15929783.79 14922393.68 13038668.46 11861204.47 13696206.66 17672407.33 19081813.89 14161333.48 14596391.43 20844441.81 13346536.67 15168215.63 14249813.45 15206715.71 19930424.56 18350144.41 6440072.403 6675459.095 15203506.03 12726263.38 7252859.531 18036040.93 391.2636_240 C14486;C17486 Norethindrone enanthate;Norethisterone enanthate;17alpha-Ethynyl-17beta-heptanoyloxy-4-estren-3-one;Coryneine M-H2O-H;2M-H Multiple NA;NA 391.2636 240 4;4 391.2679_197.2 1393755.163 0 836191.3464 847346.9412 0 866598.709 1247898.949 1148353.914 1322479.338 1274606.774 1208029.275 1006738.574 1312318.048 1189216.592 1325708.117 1362386.181 1314324.302 1399561.47 1450123.067 1398973.13 1471038.325 1403064.605 1166548.754 1758706.138 1319249.691 1356925.097 1656676.715 1713829.939 1450592.524 2735134.961 1315263.793 1663746.91 1712083.578 1352509.949 1795823.865 2996238.996 1787339.226 1527929.632 1346414.535 1792627.338 1669727.491 1410040.793 1457591.273 1499463.586 1363811.327 1359514.194 1201079.12 1091020.919 1133506.303 792115.7481 694822.7176 717825.7661 0 798110.8611 1096583.636 1152052.546 1429949.488 823482.401 1422637.695 1342278.367 1392050.142 1476208.606 2936049.986 1319337.179 1042743.325 1275399.156 1014293.548 1525862.584 1289133.339 0 1548657.744 1509980.169 1231379.929 1205515.069 1489760.516 1646850.809 1675171.287 1668835.329 1488099.157 1388937.925 1348180.427 1546332.469 1481822.794 1728286.692 1625873.838 1812070.505 1732496.375 1670674.081 1975137.09 1719785.077 1752260.522 1876566.935 1507635.028 1415757.012 1261208.421 965937.7797 1151957.402 792378.8307 489778.3152 450944.1457 452497.2403 848615.75 1221807.401 1174670.716 1423182.482 1463717.57 1363427.282 1568481.889 1521193.411 1440069.172 1305208.919 1278481.175 1264600.865 1258810.408 1333025.493 1773331.585 1718015.634 1750970.88 1721373.237 1737420.243 1558778.073 1334095.042 1659857.006 1873435.865 1750223.822 1793819.353 1283253.878 1742814.865 1839534.699 1554376.63 1595210.012 1704843.82 1840032.234 1871660.09 1913667.366 1848472.176 1778167.426 1803747.362 1891045.795 2173431.507 1570969.563 1466929.239 926968.3882 802452.7737 974835.6854 679349.8885 575816.1236 650079.2716 743162.9241 773779.2127 1147066.296 1192948.583 2045605.363 1654004.2 1554511.799 1452151.775 1921663.415 1987005.593 1315673.64 1558096.243 1561714.47 1501550.269 1794786.612 1693174.853 1603911.296 1630669.858 1689581.378 1462681.999 1304383.779 1554596.091 1348156.742 1439773.135 1551282.923 1636326.496 1679123.07 1815317.555 1718761.012 1830429.351 1877852.654 1802637.2 1796784.883 1749841.245 1664258.8 1679115.377 1514950.456 1447620.377 1596098.171 958587.2991 971791.1381 981011.1466 1075911.272 391.2679_197.2 - - - - - 391.2679 197.2 4 391.2834_123.9 24261005.81 23137681.11 28827773.46 25908547.85 0 0 0 0 0 0 0 0 2903060.623 0 2148361.071 0 0 0 2191351.699 0 0 0 0 2182346.514 2240243.167 2253218.257 0 0 0 2331474.075 0 0 0 2260030.9 2172032.169 2941029.264 0 2164620.094 0 0 0 2235399.638 0 2162810.629 2211247.893 2244019.343 24791841.08 24758304.61 33279804.12 26130596.39 26988949.9 26965360.39 1096496.857 1123588.537 1058872.329 0 0 1066409.441 1096891.597 1328420.626 1113444.138 1136328.832 1059819.228 0 0 0 0 0 0 0 0 0 1168947.375 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1146133.571 21984051.16 20429629.01 18830636.66 16771224.97 25694544.89 19483962.35 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 16441906.9 16231715.28 13285548.36 15204984.68 19498427.31 15923784.58 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 18090145.38 17462403.65 15113086.13 21677849.77 391.2834_123.9 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 391.2834 123.9 2;2;2;2;2;2;2;2;2;2;2 391.2861_243.9 1983473.116 0 0 0 2135026.381 749377.3531 722956.0604 1648527.927 572013.5057 597716.0429 2965854.607 1722115.453 597259.6564 1730339.311 1548895.04 1575438.083 1662444.869 560339.693 1716134.724 1858305.544 715347.0072 1080278.252 1651843.316 701507.6724 1738323.94 752332.1178 596377.1429 518329.3463 543475.1062 1493518.833 1082596.497 636790.4927 520452.505 603659.748 631478.324 665850.4259 585372.2463 871643.382 551926.8014 666038.0356 618050.1643 552630.605 598227.9648 1856641.264 2040488.15 838581.7006 0 0 0 0 0 0 1848146.507 3707534.072 695192.5618 684474.6467 647071.5239 643540.1845 641074.9098 679571.63 777992.6408 860281.1629 1047154.708 3169994.067 620873.0936 623463.3666 719899.2723 649267.5291 578282.8171 722734.0353 665623.5829 622984.8489 1260096.73 1624894.604 589622.9704 686928.9083 679458.7461 2209286.942 757452.7235 2060917.826 471157.0796 566282.4305 682099.6791 715830.4954 660199.0976 1160365.164 702390.1505 2814178.449 667483.6896 1164229.649 793489.1249 745208.3975 1267124.167 1173579.191 2023348.406 2306874.814 0 748891.319 1196800.542 0 278251.5803 995979.2862 1958298.712 1958495.557 774281.9894 1928030.569 870373.2648 2238034.478 294411.1809 2070895.178 1523877.172 746384.0923 240147.7986 1367789.432 623558.4758 1440697.944 1263792.982 1007414.081 762566.9587 2339357.181 1653530.675 548814.5722 2026904.08 2335456.354 1525936.857 1328183.824 333064.1945 328169.2075 1453603.457 1479829.347 1154670.976 1207198.043 2320386.067 2010461.106 364230.5575 352665.3173 1704648.456 1664976.71 304922.1362 2167921.01 527129.4528 572640.1538 1762359.634 1722973.092 610025.5685 467501.1257 1180455.664 964026.3774 1161728.567 788304.0637 2951269.884 2610139.778 2001908.014 2677570.394 489978.209 2806123.937 582747.0717 469188.3973 1711661.783 949839.7876 587405.2224 560024.2384 586429.8329 593640.9292 610853.89 585922.7953 1822589.189 882515.0822 2324708.978 1798342.072 493048.9736 493567.7438 644297.7631 1746579.522 1883619.525 2758085.371 640274.44 658081.9571 2057802.334 916827.8003 553587.4923 602393.4326 489706.7742 565436.7622 549552.1195 752964.2694 864668.8793 0 0 452543.9909 0 391.2861_243.9 C06545 Conessine;Wrightine M+Cl Unique NA 391.2861 243.9 4 391.2948_247.8 83041179.61 55219464.24 31638559.5 31571788.82 29482895.68 30814324.37 83629863.48 84620670.93 84473306.47 86579981.42 82245622.78 82983505.86 91614566.37 75594023.47 92271061.04 81590793.17 76983174.26 85613282.86 92188290.29 97945045.63 83899902.53 80579922.19 95686748.26 93480727.2 36330078.78 36113927.83 93628431.81 85562431.56 76735082.13 74110758.69 91867988.15 95714241.33 96126543.59 98703614.36 93345095.53 65632517.74 95981564.34 96512700.45 101627638.9 93619485.94 75290277.03 75839891.03 67439990.58 63944642.09 31082678.17 30064868.61 29781153.64 29097471.9 38764594.04 47319100.38 36515242.6 37274025.23 32290615.59 30949287.43 75281168.58 91004990.48 86503205.95 76140343.04 94968022.78 91846773.39 89349762.12 49184125.95 82408642.96 75867729.61 75307253.87 68185327.44 89061360.19 106071025.2 83398354.16 87646531.23 92965980.69 81182965.45 36079763.72 35856230.59 88596766.75 80423445.45 80313351.94 92833053.55 79511745.68 71892984.21 86380883.64 85822429.24 61981491.24 92150349.96 82269507.32 95319095.73 83891912.92 89569082.36 67988038.03 83124824.71 93075933.41 95691210.7 35213608.83 33937173.36 35277846.48 36215895.83 44655015.17 54918904.65 29198061.11 28772506.88 25442738.11 25224557.87 79162517.75 70827512.96 95167579.45 90441276.84 85768312.34 99750894.1 84102264.01 88996049.88 73041921.05 69574153.73 67448035.09 69998422.22 75512502.48 83134570.15 88182102.51 73542739.52 79282459.71 69985304.26 38581965.89 35906211.74 92053019.19 93635862.16 90061130.38 80190750.42 84279814.24 82047241.81 93873764.56 87033266.34 84256540.03 87762377.03 90434619.15 93704458.7 92038081.72 83025935.1 88054490.73 89911410.45 92231305.23 95786015.84 31893929.95 28088431.05 31049757.04 29802702.23 51247655.58 47228767.79 34390105.54 34041944.69 33912144.94 36823870.77 78681905.89 81025952.25 73072174.01 78294648.25 88193814.2 81433156.83 78055013.12 87653765.46 84930259.07 88164068.57 65933493.65 74829790.59 86107100.29 100199548.5 80922767.4 93999952.95 91502660.99 40937566.91 40167162.2 80657069.03 75222191.65 70725530.39 67219523.36 81497035.84 91372860.47 101039070.1 80552627.56 88585152.58 93816804.16 84975294.07 86268388.92 88572312.21 83450453.82 97319255 87949089.45 30091851.07 36813618.76 39605587.02 38418161.24 52478185.22 60945775.91 391.2948_247.8 C03049;C15119;C19623 13-Hydroxydocosanoic acid;13-Hydroxydocosanoate;B-Norcholest-4-en-3-one;22-Hydroxydocosanoate M+Cl;M+Na-2H;M+Cl Multiple NA;NA;NA 391.2948 247.8 4;4;4 391.8584_153.5 425112.3623 0 0 0 612940.2042 578255.5848 933220.2325 580322.5929 406657.4235 570739.783 717235.7735 465746.9012 731578.3743 540932.739 739051.5425 374182.165 655049.2161 895974.344 377483.7416 574392.9064 448935.8859 457203.9181 715967.6039 668077.762 506005.686 381248.8686 418805.1153 624162.9633 398843.5476 444918.5702 537842.524 588082.996 573584.3128 206256.9986 622607.5587 430128.6777 514625.9877 367210.4839 566150.8878 536121.6432 613252.3691 492502.0282 392315.1839 357057.1784 399175.9454 416459.5435 0 0 0 0 0 0 784957.7635 502732.878 499541.1712 527535.779 823013.454 850091.1793 551716.1993 466576.8579 954845.7211 733167.3046 483956.3426 0 533913.3988 753677.2982 665625.8049 635059.4361 453199.1376 510494.8744 691261.9391 362780.842 999075.8833 840341.1558 476406.9094 363340.3141 385915.8281 621923.6106 643840.07 444880.5661 474617.3229 481183.244 539136.9489 454601.6201 649428.2729 435250.0415 602046.9611 576682.7775 335231.2771 461170.8003 721647.9732 329184.9951 318019.815 448315.6161 0 0 0 0 0 0 732742.4141 623991.7096 366951.8567 720252.4765 576120.931 568449.4737 552827.863 649395.1599 453531.0575 252187.2407 524223.8685 678252.8714 468329.7832 473735.6306 626083.1791 448478.13 921618.7746 610121.1381 462622.4017 744508.3128 827249.287 1114245.578 681910.5343 607738.1262 309520.4825 456588.15 520686.1055 545327.6914 459706.9767 243424.9077 316650.9625 629235.5493 542455.8015 669611.5089 585698.2984 622399.1097 644271.5771 655038.6662 302052.4269 538835.9642 417835.479 196241.4129 0 0 0 0 0 0 850657.2266 843729.8809 281849.1479 895443.5332 829298.4839 908411.7049 751012.9014 777150.3763 675946.7999 549433.3872 826503.2777 780106.5427 567857.9751 376969.5259 398254.2544 213291.0699 414618.5506 552114.683 629810.628 650217.3662 791760.0678 330658.3613 431042.0032 232571.3613 557413.7158 364885.948 447443.1689 388560.0426 304348.37 532066.1845 660217.265 356873.4273 370301.3676 412453.4284 383095.3719 365492.9196 360040.0802 551267.7842 474639.4049 0 0 0 406472.8593 391.8584_153.5 - - - - - 391.8584 153.5 4 391.9781_297.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 960129.6657 0 0 0 0 0 312643.6038 0 0 0 0 210674.2886 361504.0835 0 884978.6637 0 744998.2313 377257.8828 0 118838.4992 378885.1486 0 112026.4992 298461.1648 168214.2952 262921.9022 327069.07 196512.949 0 0 0 0 0 0 0 0 0 89294.42225 125031.1208 119880.0992 120708.407 136112.5924 96636.90215 163782.8674 169034.6673 170767.1499 140132.0274 0 668839.8368 79029.18016 77601.29749 444922.5085 768537.9787 806208.7165 875468.9521 381080.7158 777202.4673 195377.838 277911.381 0 307299.9842 801471.1883 0 108538.0003 976006.1591 749170.4092 83132.78584 651234.7569 553800.9206 0 560005.9634 331920.1085 115054.0596 601047.1158 689497.3319 760406.068 209443.2183 209586.4595 0 0 0 0 0 0 130178.4677 297740.9468 137542.9251 0 0 348285.1673 0 0 0 0 0 700020.9528 377265.0441 0 0 0 0 0 0 0 239230.0181 229953.3348 0 0 0 790488.1313 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330203.5247 365598.5975 0 0 0 0 0 0 151236.8772 178656.6901 0 0 0 0 0 0 0 0 0 0 0 760639.8303 0 0 506489.4724 0 0 524946.5353 493926.8226 0 934474.4457 791273.2643 0 0 1031848.144 0 0 0 0 1231488.706 0 0 663761.5091 0 0 590034.5767 648962.4236 0 0 0 0 391.9781_297.5 - - - - - 391.9781 297.5 4 392.0063_27.4 2611788.753 1465310.83 2313128.265 2277411.721 0 0 2129480.981 0 0 0 0 0 632364.1458 0 362672.9385 0 0 6079237.177 1722597.704 2245634.913 4196644.42 0 0 3823649.912 0 1007688.938 2227767.698 0 2933645.761 1779526.136 0 0 0 0 0 0 2193202.101 3482498.788 0 4057638.203 0 0 0 0 0 0 1854958.296 2692966.847 2703058.499 2639437.523 2485180.174 2433986.299 0 0 0 0 0 3612641.041 0 3111758.309 4282202.283 1230555.697 3722578.656 5206623.662 0 3028766.533 0 2981782.379 0 2117065.333 0 0 2223393.054 0 0 0 1953805.181 1814107.911 0 1594869.185 1993783.761 3101723.658 1687369.883 5086689.718 994405.0337 1189330.607 1139914.209 0 0 0 2239913.089 0 0 0 2600842.274 2157125.796 2209964.22 2885412.032 3010897.856 2902140.13 666137.46 0 0 0 1879490.485 0 617152.7533 0 995468.1501 0 2247406.081 3056574.539 0 2466478.367 898997.6224 3959180.906 0 4355091.632 1814208.01 1364988.372 1583222.302 0 0 956862.5347 4267633.136 1079975.073 934619.2068 0 0 2289325.494 0 2380295.727 2134496.399 2023702.324 0 7070551.524 0 0 2699293.724 0 0 0 3021182.358 2837858.306 2573623.103 2657039.633 2860544.742 3156640.252 0 0 0 0 0 1112879.207 0 0 0 0 0 0 1214529.459 0 0 0 0 0 4082840.637 0 0 3248934.081 0 2772701.993 1009500.149 0 0 1269992.186 0 622935.0977 4397084.576 3351746.239 0 645449.8706 1345385.881 0 0 0 0 2957246.663 3173465.777 3052949.121 4627000.419 392.0063_27.4 C10837 Turgorin M-H2O-H Unique NA 392.0063 27.4 4 392.0577_19.1 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 161771.7718 0 0 0 0 0 0 201138.6554 0 113680.2206 89184.9879 0 0 0 0 0 0 80603.35712 160345.5821 181671.5045 0 0 0 0 0 0 0 0 0 0 0 0 0 99990.22509 0 0 0 0 0 0 0 119982.9813 495869.2939 94018.30996 11821.13326 214390.3118 0 0 287967.0635 56070.01651 488306.6435 30846.03813 59947.06151 143211.7259 35798.71717 0 141135.9684 381631.5079 0 256998.955 105222.0739 47897.95509 337343.4594 129520.8128 39647.87653 625626.5395 265999.4395 202224.023 0 0 0 0 0 0 359515.4087 0 91013.82463 0 265416.8231 0 97090.81525 0 0 823877.1446 290814.2067 0 213836.299 0 56913.19125 0 21613.72326 226556.5369 69777.18152 195749.7529 0 0 41439.43802 262012.8869 375261.8539 160799.7346 407497.0724 105366.511 408413.1153 526259.8033 165919.9468 224669.9126 396926.3877 0 296199.3678 0 34310.05847 524560.6968 0 21983.37235 244233.0351 229079.4424 0 0 0 0 0 0 111985.3693 31149.27085 26508.23105 297637.9818 38046.98919 48383.02147 321212.5488 490664.653 98422.68761 0 331859.2378 162458.4347 160738.1377 263801.6742 181751.4496 77753.4731 272791.9075 216200.7105 385293.8969 0 39564.36182 149742.2213 116995.777 53852.09909 34531.15358 186775.1577 203948.107 342033.9566 150533.7783 58014.3286 295705.0703 154110.4152 127357.4599 206054.8723 0 221239.9989 247177.0767 189720.601 154736.6687 0 0 0 0 392.0577_19.1 - - - - - 392.0577 19.1 4 392.2084_253 0 0 0 0 0 219655.1435 0 0 0 424582.5756 498532.3266 466433.9748 491152.8848 0 321744.5581 396191.9285 350812.5313 340018.0012 326446.1839 0 391047.8867 440564.4932 298254.8743 0 820212.2749 704527.1962 386244.1548 399743.1144 322929.1212 429230.5791 336523.7312 391757.4914 370187.1397 410161.1034 513009.2655 432554.3648 448299.7914 425572.6758 305234.5871 345359.536 522547.9559 540568.7027 483613.894 450483.4137 849435.4494 792036.2483 0 0 0 0 0 0 0 0 0 0 604119.5621 0 452775.8671 0 469659.3637 302841.6672 0 621424.7797 541190.1145 0 0 594521.0882 0 342791.2699 298728.7604 289995.5285 552686.5207 551496.9068 341165.2763 456631.682 517700.5961 326261.4626 252474.2041 465984.528 278898.8552 0 467643.2219 491950.2475 367854.3487 298363.4193 412131.1015 441603.081 321055.1634 0 387288.4677 472910.7871 608335.0802 662244.8866 0 0 0 0 0 0 0 0 0 0 0 0 362769.9852 0 0 609988.7332 0 412926.1456 0 353433.4291 0 361515.9711 0 419820.0785 357064.4518 474407.2144 379002.9897 458706.2539 323270.6384 403666.9434 359036.2432 366470.3958 317771.3821 0 705708.2432 297202.1554 0 0 357808.2234 0 384063.2782 0 0 394041.3059 434676.6443 546900.0025 520432.172 511628.9178 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 387759.5628 0 395492.4073 249665.2752 0 634028.9648 850850.7488 374838.243 0 0 411152.3005 615634.5969 0 361777.5646 0 0 0 423708.4382 0 0 0 414025.3531 0 0 370284.2985 0 345899.4599 336120.3461 436046.9499 429987.9709 0 0 0 0 392.2084_253 - - - - - 392.2084 253 4 392.2169_174.6 0 487161.9615 269119.8262 248364.0444 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335065.2915 328966.2179 479034.639 325446.6622 347442.802 287741.9207 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 418942.8047 370565.2285 339341.6297 332105.6394 288627.7631 323555.1794 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352094.6877 233966.4908 493162.8467 357701.9471 319354.6478 328990.905 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 474547.9285 414723.5087 549883.4687 0 392.2169_174.6 C09115;C17004;C17013 Isodomedin;Kalihinol A;Nigakilactone B;Simalikalactone A;Quassin M_[-0];M_[-0];M_[-0] Multiple NA;NA;NA 392.2169 174.6 2;2;2 392.2588_251.7 0 0 0 0 64054.49852 0 69946.30941 108622.1066 283478.6755 0 0 0 0 206774.5435 0 0 0 0 0 215795.0458 0 0 0 177322.7087 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 80972.75668 108108.6371 0 0 0 0 0 147784.7525 0 0 0 0 0 0 183032.9105 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158920.7823 0 0 0 0 0 0 0 302580.5875 0 0 0 0 0 0 0 0 0 0 0 54609.16588 0 0 0 0 0 150505.297 243845.754 0 156532.8995 0 283526.313 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198204.5272 0 0 0 0 0 79311.76543 0 187729.3303 0 0 0 0 0 0 0 0 0 0 0 0 119925.2086 93954.72606 109889.0416 75413.13767 0 0 0 0 0 0 129265.7282 0 0 0 0 0 0 0 0 0 0 0 0 177493.4506 0 0 0 155152.1656 0 293942.0024 0 0 0 0 163972.0871 0 0 0 0 0 0 0 0 392.2588_251.7 - - - - - 392.2588 251.7 4 392.263_248.4 25222195.24 6673505.37 2993372.89 3340147.175 1519939.991 3130518.942 10618009.14 11452054.96 12184248.84 12548284.96 11451333.95 11770319.63 12261629.79 10989835.99 13077296.61 12036281.59 12049718.4 12791745.94 12946708.44 14195771.5 12667289.07 12359013.99 14171361.35 13515429.34 7946548.184 7862924.065 13769046.61 12729347.47 11709907.67 10197360.73 14021683.63 13773328.63 14328681.8 14198416.58 13616007.55 9723503.185 14296601.03 12577061.43 11468783.08 11149740.99 11561444.42 12095030.94 10900464.37 10242905.57 5874197.444 5627420.121 7426920.147 6455805.602 3750347.092 2590187.25 3475532.48 3744701.948 1665492.953 1867038.68 8161527.246 9798911.873 9997931.856 10334031.45 10897477.94 10863184.22 10704217.6 9208918.959 10206926.3 18758318.38 16633284.8 15284039.13 15719902.92 17102629.09 13727231.36 14180770.31 13640018.12 12942005.89 7079265.434 7078854.963 13249631.07 14515298.07 12679194.41 14420094.75 12270187.5 11588281.85 13509412.55 13776344.16 11794010.34 13690126.38 12363169.88 13959839.58 12709345.14 13086644.04 12705531 12543546.55 14041168.22 14226726.68 6924353.064 6572082.182 7977730.878 7738308.495 5111989.912 4336375.77 2856803.743 2903480.528 824931.749 1123021.799 8356047.541 12334376.43 13822872.37 13736912.04 13153840.44 14261358.26 12510398.14 13724298.03 11849320.9 11327156.41 11444872.4 11735267.16 12191307.29 13199620.96 14128890.68 11811703.71 12447069.02 13367659.43 5917593.347 6098964.118 13652495.42 13920620.23 13602293.48 12754596.85 12917120.26 13152656.93 15191408.65 14359877.27 14132525.09 14015876.3 13987885.1 13840872.81 14315385.65 13352058.79 14040672.23 13985789.82 13659362.11 14227160.86 5226942.777 5203919.294 5330357.955 5245977.99 6511292.585 4408395.374 3802244.352 3569037.446 2310775.258 2760281.406 8852521.485 12248934.14 12012043.51 15662163.38 15031067.95 14394865.01 12503759.35 13292093.19 13918952.97 15250733.73 13074719.14 13293883.24 15648579.07 16752720.11 13490384.44 16123618.46 15514113.46 7797738.924 7852124.833 11488864.52 11223775.61 10156033.69 10881825.15 10788305.21 12363189.92 13244758.33 11943233.62 11204264.93 17020369.25 11564262.24 11873067.07 11859642.14 12055445.38 14505086.13 13127799.42 5820560.844 5968661.403 6352087.478 5016546.063 4392154.265 6220572.69 392.263_248.4 - - - - - 392.263 248.4 4 392.2714_196 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126153.0889 197561.7808 0 0 0 0 0 0 0 479486.5446 0 82276.58406 108617.6112 0 0 448342.3059 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222598.0381 0 287323.5311 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 490056.2443 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264570.0939 0 127884.0325 0 0 0 59227.91379 0 0 0 0 0 0 0 269409.6157 0 0 0 0 0 0 0 0 312667.6289 0 0 0 0 0 0 0 0 0 0 0 0 172813.8687 0 0 89695.20097 191862.8221 0 0 0 0 0 0 201869.5255 0 203897.2786 207331.6929 0 213198.8506 0 0 0 0 89100.92164 0 0 0 161958.3663 0 0 0 0 0 0 232317.4368 0 0 790946.8056 0 0 392.2714_196 C12023 Undecylprodigiosin;2-((3-Methoxy-5-(1H-pyrrol-2-yl)-2H-pyrrol-2-ylidene)methyl)-5-undecyl-1H-pyrrole M-H Unique NA 392.2714 196 3 392.2868_134.6 6196992.869 5354004.1 4625852.719 4698212.218 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 448918.8591 0 0 0 0 0 363073.0813 0 0 0 0 4514912.788 5119629.71 5565980.872 4834261.825 5233209.052 5245040.8 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 4857083.359 4967334.073 4241657.571 4355645.83 4858053.577 4712395.967 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 3879955.931 4112804.217 4000808.863 4173935.804 4298647.5 5014030.01 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 4311400.886 4480384.034 4275958.38 6913328.089 392.2868_134.6 - - - - - 392.2868 134.6 4 392.29_223.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 141091.9194 0 190194.7268 283271.2271 0 0 313967.4555 325009.3129 0 0 346759.5756 580325.776 0 0 282388.0779 347974.0867 0 356806.5436 0 0 0 269153.3802 0 0 0 0 0 306701.451 0 0 245423.1461 243035.1221 0 0 0 0 0 0 0 0 0 0 167320.1682 0 0 0 0 307977.9213 0 321426.2488 298278.5441 0 0 291153.6062 308864.9523 364053.5066 0 322506.4945 0 413144.2836 366295.3825 322351.3373 282375.2191 0 0 0 320735.9454 0 235199.8046 173279.1823 427946.0898 0 0 0 0 0 0 0 429217.2082 471881.1573 0 0 0 0 0 0 317263.6072 0 0 0 223360.4873 0 0 0 0 164575.5751 0 301690.1182 0 0 0 0 0 409576.8466 386300.9175 298552.6748 411293.1835 363901.7534 202106.3743 299278.5185 0 0 0 0 0 116722.9507 0 297760.5447 0 0 0 0 0 0 0 0 446361.6352 335036.4473 0 0 0 0 0 0 0 0 0 0 0 311121.4517 0 0 343679.3139 245537.4941 0 0 227723.6472 0 419122.3295 193842.9278 278024.1631 0 215587.0112 293973.1405 249072.06 383506.9575 294688.2683 0 0 355009.0922 298524.4931 0 0 0 447888.0826 308702.3999 0 471110.7965 0 0 184549.4611 402241.2976 366212.0003 0 0 0 0 392.29_223.9 - - - - - 392.29 223.9 4 392.2966_247 9157699.697 6292623.08 3536579.561 3390713.765 3358520.711 3602974.802 9527532.808 9524196.819 9465846.283 9632504.404 9111691.317 9326285.489 9927943.441 8148311.395 10220136.12 8687485.337 8614251.504 9406764.697 9722543.668 10572863.26 9337320.826 8723809.754 10167484.77 9858550.45 3761703.689 3745866.575 10164582.45 8974525.876 8092496.99 7882498.435 9358449.808 9805313.04 9923192.017 10679361.55 9877326.524 6974856.728 10003577.37 10253255.31 10348246.89 10267724.71 7995429.056 8136594.572 7362638.902 6571541.408 3195764.067 3069230.607 3267899.613 3144608.552 4377316.691 4857134.125 3861845.771 3769676.089 3039756.105 3030787.678 9493511.272 9272985.801 9224873.607 9173134.483 10202385.33 9718779.119 9128044.345 7646534.799 8251918.731 7843923.362 7475108.56 8514936.995 9527660.06 11280733.5 8488998.436 9146209.654 9393660.337 9126966.463 3578634.077 3488234.545 9147529.025 10540059.61 8317302.727 10167654.29 8395564.965 7463000.398 8900404.927 8920069.382 8062691.332 10014135.39 8760594.912 10554724.86 9008578.403 9808154.432 8878553.659 8755726.809 10138373.22 10115886.42 3498915.624 3223896.527 3369709.258 3412704.961 4313290.304 5875414.062 3014460.564 3265096.433 2714169.417 2841859.613 8400843.016 9223421.934 10402561.96 9505816.254 8999785.232 10766680.02 8687387.397 9007123.633 7794173.893 7285711.019 7396829.772 7329056.23 7883123.336 8832908.889 9261966.093 7996716.068 8493845.305 9215916.105 3926301.099 3881981.563 10061406.42 10284802.96 9902902.571 8609126.001 9047104.795 8996409.661 9688560.481 9283974.455 9077012.173 9799380.023 9524076.382 9905240.807 10131469.23 9097513.68 9694585.02 9582171.848 10067403.95 10344819.71 3228879.707 3074880.222 3346644.824 3039591.734 5247774.633 4702481.651 3436660.576 3385048.175 3354828.165 3543978.123 8641464.155 8955690.295 8082363.833 9974324.694 9365681.046 8695603.093 8537719.319 9545511.203 8836839.65 9673489.354 8346354.157 8066559.431 9235379.335 10587529.62 8657100.299 9971273.925 9970071.702 4193298.944 4198428.326 8452022.703 7920110.317 7507636.906 8469896.942 8890842.38 9575774.708 10369433.6 8673040.528 9237923.423 14485705.99 9493659.197 9233050.816 9553630.689 8770427.434 10418658.34 9239413.324 3444044.459 3800729.548 3927697.771 3662392.671 5294354.846 5807008.395 392.2966_247 C10798 Cyclopamine M-H2O-H Unique NA 392.2966 247 4 392.3151_191 310096.7121 646939.6466 529039.477 507156.6112 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185181.9343 0 0 0 0 0 0 0 0 375038.668 406385.9782 660031.9616 490449.8316 447069.4101 486099.1611 0 0 179771.6866 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377817.8817 370821.3721 493369.1782 568014.0068 503470.3211 541899.7542 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289717.2655 259840.4347 355861.1688 588291.6156 508540.7538 501894.8158 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 366945.8891 410045.7372 517460.8727 465634.0672 392.3151_191 - - - - - 392.3151 191 4 392.7036_29.4 0 0 0 0 0 0 3945445.042 3746542.82 0 2055882.09 3033866.321 3489598.748 0 2693793.184 4134656.422 3572697.701 3120355.217 2287693.462 4620073.051 3369834.637 3555811.031 0 2195350.035 2660563.138 0 0 3309681.718 2896149.654 4436289.91 3034283.986 4207545.391 3701494.553 2654623.287 2766341.34 4586793.445 1710060.446 3271813.909 1640930.465 2444287.101 3387477.433 4522964.192 3574280.218 0 3085110.403 0 2140423.816 0 0 0 896397.9453 0 0 3461568.653 3302711.745 2833360.809 4293642.823 2957681.32 3416928.786 2885262.115 3048943.63 3555560.753 3366134.714 2362874.401 3069107.156 3808061.39 3595234.831 3688370.297 2553363.908 2902933.394 4210511.645 3782360.985 4238163.917 3281075.67 2415415.624 3288511.118 2596633.586 4537244.641 3740350.314 4030695.992 2971735.115 4303494.986 3142405.937 3203318.656 3105427.941 2717129.074 4315881.399 3107067.262 3768124.357 3924441.72 3229848.869 3792599.991 3775420.033 2659845.838 0 749943.1568 801321.5537 340848.9652 0 1121474.749 0 3149021.353 2098392.798 3215870.109 1284771.697 2508414.145 3072795.835 3953046.261 4298775.738 5065303.98 0 2742607.303 2709455.753 3397611.562 3249014.843 3837855.904 3266320.322 4315403.774 3962774.568 3244946.287 4470651.578 4169498.65 2021081.812 3859297.78 2683086.426 3608943.687 3083188.925 3776336.456 3549120.931 1832664.605 3579142.998 2400351.712 2717931.423 2302906.993 3531072.763 3204926.819 3126492.062 4706554.413 3236625.453 0 3523174.56 3389537.425 1682989.559 2298995.221 0 0 0 1935830.386 0 3337386.506 3000505.52 3064181.463 4182735.899 2921426.159 4373886.849 3326271.106 2415498.482 0 1224331.597 2885973.228 2418193.798 2903702.943 4659054.772 2946905.291 2736923.723 1789092.471 3888519.122 3206964.469 4307740.285 1895257.689 3392349.098 3355737.979 2333508.515 2670755.271 3264859.727 3141837.071 3669245.195 2459708.368 2354806.847 4925360.612 3407794.412 0 4328492.782 3533925.351 2483223.726 4117821.567 4044271.349 3945235.842 0 0 0 2529906.627 392.7036_29.4 - - - - - 392.7036 29.4 4 392.7442_25.9 2462053.336 0 1510425.655 863694.8001 1383689.425 0 0 0 1857037.295 0 0 0 2493885.574 0 0 0 0 0 0 0 0 2223498.843 0 0 1393758.237 1260722.043 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1318822.078 0 1461982.323 0 0 801705.3209 611563.7995 0 1256562.118 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 0 0 0 0 0 0 0 0 1867564.736 0 0 0 0 882890.9326 812899.1088 0 0 0 2484808.81 0 0 0 0 0 1495998.587 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 2496417.285 0 0 0 0 958853.6308 0 0 0 908658.0642 0 0 0 0 0 0 0 0 2019700.436 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 0 0 0 1187997.626 1080877.326 0 0 392.7442_25.9 - - - - - 392.7442 25.9 4 392.748_23.7 9896700.361 2077005.736 3736986.707 3952781.846 14040869.06 14455210.14 14558679.77 15057195.7 13178390.13 16057571.68 15745142.26 11459055.8 11645276.11 15059267.65 12224247.79 13242338.26 11092546.04 11012332.06 15191352.15 11538130.06 14206511.29 16541796.64 9636078.628 15628263.03 14694555.17 14817215.41 11717031.24 11774203.59 16119554.74 13696675.65 15263936.44 14216648.59 13008021.49 15160434.45 17671879.23 13061433.39 12281136.23 15747645.78 13171720.13 13978848.48 17578567.56 16589909.15 14013307.17 15994850.02 14501777.19 14572412.17 4500803.462 3889711.822 2172486.977 2308451.101 4579798.823 4333234.789 11476145.36 10285945.85 16043060.8 13499957.93 16113574.42 13749362.24 18246649.8 13566293 12286271.33 15255086.46 19225435.98 17401825.66 15424346.42 13501835.17 12919487.85 11909473.73 13886780.82 14526002.53 12673910.04 16302318.24 11897526.93 9875203.367 13543316.77 15762266.59 13461982.41 12075448.61 12886998.94 13626847.03 14859294.78 14320673.8 13752113.63 15687632.74 12037890.49 13294793.63 14138660 14423022.48 13506937.41 15579374.43 13075986.94 13174432.17 11421675.22 11957207.17 3897224.245 3719077.004 1962828.033 2065911.466 4483776.983 4476173.448 10023481.28 9001980.952 14757486.37 12239568.27 14216271.74 14047792.78 16809242.8 17705065.23 18538883.45 12272517.7 12677072.32 10819652.17 17689045.19 12362586.52 10826847.28 12859264.16 14887180.94 13062510.08 13683418.82 14553838.24 12793820.36 11658277.11 13726173.26 11959573.89 11344524.6 13115065.64 13013924.94 14954478.79 16944306.39 11873361.63 17702994.72 12421806.73 14185095.54 12810412.43 17555154.03 13721156.31 14263340.52 13744523.41 16073900.58 15143105.61 12218714.31 11222923.22 4774864.607 4572702.515 2043969.014 2620588.984 5958906.928 5776016.779 10867279.36 9352184.112 14865280.3 11307294.61 11812757.38 13059343.07 14428234.98 13087468.31 14983804.66 11743495.31 10016623.58 12506312.31 19060563.54 18319084.76 15148106.47 14670499.52 14596113.14 14399736.09 13367183.3 9833805.331 10726784.96 13422629.84 10432217.39 14526542.43 9235544.332 13882879.43 14574404.91 16960711.99 14887634.52 10469516.79 18689979.02 12167935.38 14066177.73 15041007.6 15676082.15 16666586.33 18834084.08 14106802.19 14197512.13 5594124.476 5445310.334 2753598.087 13458085.69 392.748_23.7 - - - - - 392.748 23.7 4 392.808_29.2 0 0 0 0 918210.3517 935652.4872 1226313.891 4039065.31 1352032.405 0 730870.8102 2476051.63 0 1377565.179 1703404.44 1693923.974 3189171.745 2448473.767 1505124.78 2144581.765 4534133.098 1479355.695 2026627.595 2097603.057 1073003.229 1027912.204 1174682.399 2117559.832 703669.8424 1224442.23 1872452.329 868861.06 990781.5122 0 0 783117.9123 4549495.699 1026975.505 1540132.146 800036.96 0 857664.3369 1589930.027 1131264.907 1046744.701 1102841.398 0 0 0 0 0 0 2905265.128 1241175.077 0 0 2933813.323 1494413.241 0 1976646.075 833276.5305 525456.2648 0 1962176.185 4548284.92 0 930214.1329 2175879.784 0 1805614.81 1584903.069 3119942.686 155663.265 1674370.921 1137431.763 0 1157670.838 454749.3614 370182.0432 1376698.93 1214453.124 1222254.074 2832345.491 1206551.23 2846492.001 1549241.424 1172683.635 0 0 2114326.098 0 1404626.919 1257495.58 1094864.191 0 0 0 0 0 0 0 835403.863 0 1111745.446 0 1151937.035 0 1553002.726 1419427.141 990145.7548 2917396.11 2220459.924 1878472.349 1194955.477 1133288.879 1106198.832 3295516.478 1379181.926 1019076.08 833035.1308 1920592.053 2131322.97 730141.8358 2227746.568 3805914.449 1081517.298 1310227.093 1323478.213 1968998.144 1716326.379 1574617.287 4580968.831 1220832.675 1298037.494 977358.0064 911869.2295 2229789.731 801393.3183 891385.568 1146087.289 992584.661 1128098.545 0 0 0 0 0 0 2713326.387 2747533.46 1154179.817 890438.6824 0 0 1367736.872 2530192.171 0 929892.8087 4863269.984 934841.402 2016709.611 2000272.913 1306834.319 1562883.845 1047232.492 2126439.867 499024.9888 1921256.13 878035.6313 1768849.996 657585.0353 0 3555334.442 1362844.11 2237031.587 1903652.203 0 1148398.457 0 1091233.96 0 1603581.642 0 585081.1516 994856.1404 946499.0856 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498984.9737 0 762143.8776 382505.117 0 0 0 556460.8359 1423371.443 0 0 0 0 0 800628.6586 0 0 0 504424.4903 285851.9404 0 0 0 0 643482.5218 0 0 623278.1535 0 585439.1828 322551.2976 348588.3611 0 684570.5685 623251.8324 533389.7396 0 0 0 0 0 0 0 1332624.035 0 502299.4426 669892.1179 0 1901996.105 509362.7654 0 439704.6791 263733.1917 0 2055848.383 737167.2488 583474.5815 538403.4204 300698.0795 283012.1274 0 0 0 0 585313.6326 0 0 0 383460.8556 809600.2771 1136761.768 0 0 625315.8301 0 539133.4075 0 0 0 706984.4079 772309.6465 0 0 0 0 0 392.9067_38.9 C18404 Profenofos M+Na-2H Unique NA 392.9067 38.9 4 392.9746_134.1 515024.7317 490157.1902 317809.9994 305912.4442 282939.719 301170.0236 1517081.229 855963.2985 1123676.544 867349.6171 954081.7811 692633.5218 703377.8164 683256.7946 739481.8025 655190.9181 663311.7787 706490.5823 791509.0597 841136.5409 804621.106 878760.018 1232746.07 946645.2166 244309.3966 249101.2628 1199455.102 97250.80332 715052.8664 674819.5336 669261.3889 668134.1321 649932.5213 694133.5419 603867.4278 658141.5128 895419.5927 747060.555 738305.3563 946328.56 1006838.169 868820.9435 842509.7447 743989.5488 458615.5198 453368.9079 286587.4196 280620.9005 483901.1711 418462.5743 199630.3664 205926.7233 364233.0689 380084.1916 963036.897 1067019.38 892350.737 826462.6831 792602.5686 1130584.072 1208184.467 907374.9852 892534.7482 688938.1368 635330.6245 761639.0134 744767.8927 746332.2816 742291.3844 849596.9448 835316.6779 903349.6672 303564.6421 285258.1753 929106.529 990441.0411 838145.6293 940124.8597 983241.6772 832941.2876 1059466.397 918869.511 737303.0941 821680.4501 716926.9425 943173.6839 811342.3141 753136.58 639168.6979 496835.4632 506073.6475 491143.1686 95502.37919 77331.71621 0 0 321240.0034 1119779.192 0 605567.4759 471654.8815 508183.3469 823883.1686 858552.0499 690018.8668 645677.3149 606374.283 778891.9213 552583.4938 652028.7477 574731.0893 906327.5223 435995.0377 556235.6964 537554.2163 769008.0513 630546.945 487125.2307 528426.2853 463166.9874 426569.6247 468627.9061 552891.922 612910.5152 681015.8525 630136.7805 793272.1472 714467.1182 369729.9675 668058.0023 395890.9938 674856.9459 506024.993 658599.7505 1501374.485 851767.9161 1178513.204 1202105.712 929676.6358 875834.3346 70131.51727 56172.40214 0 465721.0181 1096507.346 404651.7597 0 0 382771.4173 375649.1344 863838.5155 834457.2533 704547.7073 674420.343 719596.627 583304.1175 632498.1814 539770.8541 566264.6611 557202.5127 1063241.689 784248.9693 884166.4069 849677.3376 993226.1889 712105.6819 744385.5707 356933.9407 355771.2981 612562.0933 569280.1905 605488.0876 787484.3394 755613.4102 498855.7308 732111.9913 520658.6702 1530404.556 1556807.394 952677.733 681871.7885 848936.0233 845724.1933 877367.7009 670635.9694 117587.5717 127333.9796 0 281000.2949 500796.3943 836736.6551 392.9746_134.1 - - - - - 392.9746 134.1 4 393.004_34.3 0 65482880.9 114489105.4 119894081.7 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 100074092.5 112570073.1 89292669.04 88352011.74 120153681.8 124134099.9 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 71953458.42 102014201.1 75746602.31 81224541.76 127050972.3 127623190.4 0 0 10008156.88 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10312418.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 85294352.78 108297688.2 76151351.98 74190185.8 116061823.4 122291836.9 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 1467776.519 0 0 0 0 0 0 94219866.83 120649343.8 80526332.79 0 393.004_34.3 C18615 Triflumuron;Trifluron M+Cl Unique NA 393.004 34.3 2 393.0597_73.5 0 3084836.146 4109267.498 3875887.49 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 2386.362934 0 0 0 5229398.86 5021490.867 3654080.033 2385336.281 5145477.819 5377315.634 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145397.6258 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4284196.163 4569011.203 1933041.981 1946130.915 5288290.474 4866914.043 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 302359.238 0 0 0 3899275.37 4404801.395 2035879.397 1774518.976 4739946.734 4579506.701 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 274618.0867 0 0 0 5142913.921 4537119.098 2241437.864 0 393.0597_73.5 C10877;C12369;C12375 Prostalidin A;Tetracenomycin B3;Tetracenomycin D3 methylester M-H;M-H;M-H Multiple NA;NA;NA 393.0597 73.5 3;3;3 393.1324_276.2 2412073.668 1688237.03 919917.9658 801419.6474 1043227.998 1856631.927 2722899.491 4104304.443 4222880.763 4802320.831 4334850.166 4291967.773 4434842.81 3660938.321 4254084.796 4228194.178 3950273.823 3232504.728 4453064.691 4840493.576 2702781.669 4632491.696 4351609.596 4475058.207 3085894.898 3543759.726 4469225.665 4576988.946 4523321.727 4086161.56 2783190.223 4847321.222 4540187.041 3987396.697 5012105.799 3996397.439 4628504.311 5014585.923 5096205.33 5201908.701 2317676.905 5545521.163 2860005.052 3698793.084 2576969.439 3555107.16 2704670.308 1556394.1 0 0 0 0 0 1260164.1 2496746.943 3585867.939 3024692.9 3075927.132 2199870.987 3534650.844 3487434.706 2266317.393 3658030.334 4106060.633 3704216.243 4590187.586 5345010.046 5332721.559 5191329.19 4017358.46 3544223.975 3433610.788 2357292.051 2756512.145 4186068.359 3980842.791 4489317.555 5448773.857 4445070.13 4554281.453 5579623.348 4706053.73 4824364.065 5490738.381 3452523.52 5125443.261 4655979.094 3582750.707 3233405.991 3594845.984 4480216.864 5053953.236 3004300.348 2761572.565 2391620.246 1454498.676 1063468.666 2276624.859 1476286.155 0 1086812.161 1233461.129 3407704.803 4669566.347 4922536.906 4788525.748 2415880.229 4881292.938 3717881.619 3567705.928 4885543.817 3386785.945 4516559.525 3354659.123 4385153.595 4517908.589 3002079.691 4113140.923 2262024.905 4308968.12 2350909.642 1628901.039 3373529.862 4328325.284 5101589.375 4534618.691 4461034.117 4751233.187 5529920.077 2803931.734 4596645.341 4225412.994 4372321.619 3721488.548 4499612.558 3758107.153 4619126.76 3836210.63 4782098.941 4616339.771 2591549.364 2042205.372 2011346.254 2697462.283 2736819.552 0 1556221.167 0 1137921.529 1016387.833 3709471.351 3406094.233 3606382.298 3191249.152 3751834.847 4722693.425 3650140.935 4765348.044 4538945.604 4953404.328 3884975.951 4852393.181 5223925.764 4962980.544 4562157.501 4544996.638 4572945.343 2092812.934 1867025.691 3783572.329 4191214.255 3882912.644 2241949.156 3869908.009 4920663.762 5373743.916 4203557.398 2990194.489 6164858.875 3376697.835 3587743.295 2800630.869 2737655.152 4902903.134 5097194.385 1994534.512 2179738.785 1938056.316 0 0 1761910.034 393.1324_276.2 C07593;C10076;C10417 Rotenone;Macluraxanthone;3-Hydroxyblancoxanthone;Deguelin M-H;M-H;M-H Multiple InChIKey=JUVIOZPCNVVQFO-HBGVWJBISA-N;NA;NA 393.1324 276.2 3;3;3 393.1693_166.1 0 0 0 0 844245.1943 822970.8851 1165627.892 1328263.602 368842.4342 0 749768.3069 1078306.959 1263314.3 248100.8755 547483.7362 310492.1803 270665.6669 259662.6074 0 401941.5185 90600.59432 0 2876212.613 2516992.519 860310.8547 878237.0552 1271855.353 0 157906.4891 0 117593.3457 237511.2257 198677.0136 92930.29371 209855.1735 146671.7945 293303.0897 261940.0908 245766.4649 0 0 876436.1905 0 146453.5079 1258921.478 1292770.432 0 0 0 0 0 0 670467.2911 642770.7397 652252.8241 1282474.848 331929.6154 178658.5064 152624.9472 868470.8146 766959.4176 255400.4095 699832.8933 1189754.509 133992.1014 0 1186013.654 3798901.406 304851.0658 121870.2762 0 0 598507.0881 591259.1213 243413.4732 0 378363.9261 2068123.653 223528.042 1343070.262 859308.5732 461915.6463 246526.4413 448368.0804 180275.7383 640162.8875 1100430.946 255236.6614 234353.9132 157140.3773 0 1292981.514 539538.6322 499703.3548 48192.71104 231034.6256 193746.4525 2524698.202 0 0 316449.9769 315896.7943 1114723.298 0 0 274589.6073 0 0 0 419397.6555 0 0 315908.3189 0 247201.623 478863.8318 0 762807.565 0 455014.552 224060.7884 317797.3993 0 0 174030.4101 230732.5939 1523703.281 1310056.324 1643144.639 312246.3649 537678.8661 412253.0196 0 657626.3474 291480.8864 0 678463.8549 0 0 214946.7198 294201.6615 314759.6966 163978.0438 393435.5252 2212635.31 704202.6601 0 0 354004.2429 362955.1576 3122624.128 603372.9294 320172.8087 322872.3267 0 149514.5732 193221.9999 1448136.124 642529.3082 1369509.01 0 0 671341.6581 2920163.532 234109.8384 1355996.427 561759.9219 353999.7449 349169.6994 0 1609745.115 226961.1011 229451.8393 293044.9401 1114174.047 0 507496.9378 529824.4974 422057.6828 226847.528 286920.1105 434381.5581 0 731399.9971 667184.3055 338424.1037 351443.1617 0 357653.8272 0 258796.1964 393.1693_166.1 C09894;C10879;C10892;C20205 Pyrethrin II;Saucernetin;()-Veraguensin;Tanabalin M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;NA;NA 393.1693 166.1 4;4;4;4 393.1877_71 0 59706.69572 1312638.107 2125159.979 0 0 110310.5486 0 0 0 0 0 18820.98061 0 0 0 46873.0732 0 0 0 131137.5542 0 0 0 10949.59135 0 0 0 0 0 0 0 0 9575.966897 0 0 50808.96674 0 0 0 0 0 38818.29534 0 0 0 1964478.671 1636983.475 0 0 1698688.689 1200653.366 0 0 25099.31924 0 0 16005.9051 0 0 0 0 0 0 0 0 0 0 0 0 0 220972.1713 18830.17757 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1106999.712 2102774.835 0 0 1441355.147 1020099.639 0 0 0 0 0 0 0 2893.336099 118001.1208 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1594644.871 1416921.681 0 0 876646.4898 2140811.782 0 0 0 0 0 0 0 0 0 0 125681.1575 0 0 0 0 12942.01903 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1267352.367 893475.3235 0 0 393.1877_71 - - - - - 393.1877 71 4 393.228_194.9 0 706376.4186 1218495.864 1821390.361 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 928652.2251 0 0 0 0 0 0 0 0 0 0 4034976.407 2792867.607 584764.7496 778146.2656 2082271.585 1089759.16 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 3648608.79 3561974.495 1097710.429 1314223.979 3005638.415 2951618.285 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 97081.76961 0 0 0 0 0 0 0 0 1157416.111 0 0 0 0 0 0 0 0 0 0 0 0 3540797.568 3247387.359 623840.5788 969758.2636 2361991.971 3146145.623 0 0 0 0 0 0 0 0 720582.7226 1028713.563 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1243650.394 0 0 0 0 0 0 0 0 0 4507003.707 3847452.159 1312960.34 0 393.228_194.9 C15106;C18954 3-Oxopregn-4-ene-20beta-carboxaldehyde dioxime;Nitrilacarb M+Cl;2M-H Multiple NA;NA 393.228 194.9 4;4 393.2392_183.7 0 732296.6434 678085.811 709095.0221 0 0 0 164687.9084 68786.19197 0 0 0 266612.7548 208542.9037 701216.9397 0 618206.5544 0 294618.8095 457997.576 0 280718.7183 0 302132.6565 0 310897.0127 0 626193.6693 0 0 599360.6239 287699.5957 362819.2855 461508.4758 564793.845 0 0 0 535506.4491 375373.429 0 0 362496.813 0 0 0 1029769.303 692402.9723 1040819.836 1337069.655 928072.9058 0 307449.1825 0 338948.9381 291945.5699 390282.136 354273.7311 321141.5259 0 256064.513 0 202717.2653 312411.3148 0 0 279851.0659 371893.0056 0 0 0 0 0 0 0 424097.5237 283490.4658 0 436445.0966 0 316840.9818 0 252583.9652 0 0 296847.2082 240602.6101 286969.3865 0 0 0 344864.6268 269012.2925 0 0 0 1061917.803 948217.3585 669255.9201 860652.9129 0 0 0 0 500158.1627 0 0 0 0 0 0 0 0 0 206945.5308 0 463087.6189 0 0 0 0 0 0 304174.0296 0 196310.5328 421691.5452 0 0 0 0 0 581270.2699 0 363872.7928 220528.2441 129155.2776 0 365653.1766 0 0 0 0 0 926847.0189 0 780061.077 0 0 0 0 0 0 0 0 0 0 0 502034.2215 0 0 326691.5286 322372.9252 0 0 0 149839.5431 0 0 0 0 232778.1734 0 81031.76753 0 0 0 218858.8118 0 0 0 0 0 0 0 0 0 754835.2074 0 933515.2046 0 393.2392_183.7 - - - - - 393.2392 183.7 4 393.2566_252 11096708.28 3945199.402 3005030.04 2164453.471 1016974.55 1754310.727 4164746.807 3640121.675 0 4223733.216 4725974.549 4323937.887 4657350.02 4703515.882 5370603.286 4958732.804 4553559.13 3918553.923 4811110.439 5057793.265 4138236.2 4347227.53 4982681.669 4459802.992 2893170.501 3118570.525 4885808.887 4639660.869 4258420.92 3774347.673 4362989.251 5067982.983 5350987.116 5337541.203 4907647.417 3619497.544 4443511.28 4476525.745 3980030.51 4236705.151 4682362.447 5432586.882 5405986.269 4799956.248 2358257.388 2984475.271 6033430.111 5770620.446 2813242.184 0 1978332.588 2807267.207 0 352815.9727 3065832.586 4587959.415 3791996.99 3909882.155 3883960.457 4255228.603 3625775.881 3617879.986 4157513.638 5272017.237 6667502.077 6007626.625 4560719.956 6506333.305 7703851.046 5101900.108 5117754.663 5114152.414 949156.4117 1923946.2 5111759.866 5749155.395 5319945.848 6881356.086 4515317.189 4865973.185 5927004.709 5250282.094 4587262.843 5214558.228 4517912.271 5082188.359 4977155.981 4986419.461 4346301.377 4592991.046 4779110.585 5898299.955 1754889.622 1824726.145 7795465.418 4897182.107 1439808.018 1238537.989 2761352.615 2427458.766 0 0 3289633.525 3994701.051 5618328.436 5192860.417 4963221.24 5626169.376 4153168.892 6236831.576 5297800.319 4137666.693 5037035.775 3743673.946 4717437.19 4870352.264 6385085.982 4182959.262 4580858.491 4956701.112 1124449.339 1403760.41 5123608.041 4870507.515 6034151.221 4755314.576 5251019.472 4816633.611 6725891.237 6055250.319 6072879.135 4373617.947 4415374.823 6040660.71 6197747.846 4751056.811 5028162.852 5861853.473 6196354.926 5574061.545 1266560.709 1253575.224 4020027.377 3542000.355 2369248.486 0 1108389.226 1321010.486 0 1138573.514 3041961.799 4694407.717 3959582.079 5508593.081 4750927.203 4219376.214 4685767.8 5371199.073 4049263.956 5908958.994 5568592.588 4403838.547 3822041.072 6714710.791 4906705.108 5557911.196 4842593.171 2773425.556 2208496.002 5013650.702 4550387.362 3922466.442 3815378.958 3818490.696 5593314.336 5784131.815 4312757.431 5391610.689 7771538.983 4984050.479 4870756.421 5768728.772 4006422.438 6956567.135 5520083.754 1842034.156 1782595.328 3774361.562 3118140.22 2036872.879 4187979.382 393.2566_252 - - - - - 393.2566 252 4 393.2687_265 0 1299802.662 0 0 0 0 0 0 986497.4643 0 0 0 1122084.313 0 2001563.775 0 0 2168005.27 0 934773.965 0 0 0 0 0 0 0 0 0 0 1302496.089 0 0 0 0 0 0 0 0 921021.4094 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 883249.4684 0 0 0 7284015.964 0 0 2527657.473 0 0 0 2569253.942 693482.0755 1324121.225 0 1126433.047 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 943111.3756 1196589.121 0 0 0 0 0 0 0 0 0 0 1355539.167 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376434.0574 0 1743259.914 0 0 0 0 0 0 2448185.53 0 1609044.975 0 0 0 0 1698214.855 0 0 1641639.562 714434.7731 1060543.364 0 1345557.334 0 0 0 0 0 0 0 0 0 0 0 0 0 0 783365.6678 0 0 2759654.153 0 0 0 2524828.151 1432992.804 0 0 0 2396886.441 0 0 2033856.812 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393.2687_265 - - - - - 393.2687 265 4 393.2755_276.2 700482029.1 370437695.8 121698159.8 124074977.3 230723093.3 387952456.6 641051145.8 758285171.1 812017082.8 845550004.5 859731307.3 797162860 833021235.4 785171789 762066861 868194548.5 757379764.8 743072894.7 792868365.5 830208577.2 811242154.6 924381543 715285510.4 831750433.2 643448458.1 689745099.6 812174445.4 808279309.7 826101644.4 804914148.5 784303438.6 859467527.9 815076164.6 872270689.5 826509009.9 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831966920.7 454846239.2 444289615.2 847053446.1 843736957.7 895214892.9 866829680 816958196.1 860431527.9 1024475211 914359596.7 905432445.7 833094455.7 891038994.5 820569488.1 926318853.1 805687502.4 814433891.9 845913861.2 934320495.4 859308170.7 486436031.1 475323143.4 496308633.7 483212304.2 540148285.8 395673038.1 325736109.9 310488984.7 287291987.2 305168840.9 741679234.5 711555524.3 762544415.1 803805747.2 887146507.7 900464293.5 859943985.7 877598164.5 817676267.1 878838108.1 908551422.7 912246798.5 943837985.3 913236233.5 867761502.1 895909894.3 885011842.1 528125519.2 524623128 890003412.6 830559403.8 756100199.2 650935977.6 778486669.2 884120623.2 962543024.7 815229084.6 718901591.5 757143505.3 754552428 812232523.7 747205320.8 847818497.2 906034737.1 890144153.4 497447017 508913875.4 477301522.6 467483515.7 493164390 524287388.4 393.2755_276.2 - - - - - 393.2755 276.2 4 393.4174_276.1 2498064.963 1209549.468 448270.5067 316827.3092 761884.2306 1223321.101 3017566.803 3444700.331 3834815.202 4062597.234 4359419.399 3699431.325 3587454.602 3734837.753 3892874.348 4194822.89 3622586.624 3429870.377 4166722.805 4001662.279 3936931.491 4615626.874 3653463.527 4032132.668 2554391.419 3062034.464 3995020.481 3967454.287 3608909.978 3607377.815 4117112.026 4591394.317 4054642.725 4425589.911 4275761.85 3478491.255 3642537.131 4596951.228 4502192.595 4375033.631 4298885.5 4795127.579 4588417.336 3906757.709 2778526.467 2799703.069 1832008.286 1372290.277 716453.2358 2071038.151 1846667.378 2612733.5 2287211.812 1976328.614 3254428.177 3712186.278 3651168.1 3943858.376 3912782.208 3902078.165 3984095.692 3505823.083 3818641.222 5033944.042 5290560.983 4933237.707 5055864.955 5167437.479 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1453928.062 0 0 0 0 0 0 0 1365531.88 0 0 2560322.155 1218661.741 770525.1901 691436.9478 561733.4099 509982.9356 2966084.595 3839867.557 4357288.2 4164382.89 3947434.442 4565360.61 3883572.604 4380609.956 4244570.794 3679898.509 4384095.571 3897689.964 3922306.051 4247018.733 3635430.534 3858160.753 3889556.416 3904014.195 1692747.912 1533508.287 4094584.483 4000709.768 4308431.962 4196435.603 3761089.579 4175033.398 5527779.645 4424264.408 4184350.373 4060319.713 4703440.278 3564211.814 4779358.866 3645717.169 3863562.903 4067940.956 4702702.144 4081597.275 2058155.809 1936040.009 1448869.463 1909076.836 2189161.05 1463996.161 1086223.215 953107.8716 1307870.742 1128380.364 3619377.814 3265050.889 3710250.295 3834303.872 4410103.404 4348172.414 4310826.178 4188541.592 3784690.276 4318829.885 4617684.327 4723491.423 4746196.647 4475429.646 4288951.732 4277665.249 4207764.684 1858587.519 1955156.377 4345354.284 4288437.441 3434981.5 2201941.345 3754608.113 4479747.599 4872377.591 3885244.309 2939160.859 5125246.013 3324232.786 3994015.756 2945763.258 4092627.428 4241915.798 4379084.579 1896507.388 2081643.723 1471843.176 2109755.987 1044391.862 2223564.463 393.4174_276.1 - - - - - 393.4174 276.1 4 393.8411_157.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204283.505 0 0 0 0 0 0 0 166642.571 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335713.8082 0 0 0 0 0 0 0 0 0 0 0 76564.02629 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234357.8618 0 169030.112 107481.0043 165222.6329 0 0 0 0 0 0 0 0 0 0 53766.11542 0 0 0 0 0 0 0 296583.6448 197734.8649 0 0 187806.9801 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151602.1198 62068.68703 145680.0927 83008.87188 0 0 204289.7721 193461.9646 0 362877.9529 270622.3682 199189.4902 103364.7002 226628.8413 0 0 144486.3634 195993.4238 0 0 0 0 0 0 34580.49698 173501.9248 131465.3521 58608.6936 187000.3952 0 137053.1779 68459.26391 0 0 166084.7758 257088.6835 242807.5637 0 108317.8427 207021.9361 40739.68663 0 0 109753.6919 25711.13162 245958.0003 0 208931.1113 230500.4265 393.8411_157.7 - - - - - 393.8411 157.7 4 393.8567_147.8 0 0 0 0 0 419915.3255 150090.1437 322691.2445 423133.4571 356464.5148 676908.9951 650653.8431 691361.2527 537505.8774 592535.9828 688812.6597 665446.1666 446552.6442 422231.6849 576668.0514 711324.3706 701226.4233 578612.0224 404228.2918 549465.2238 583585.0788 463111.3004 450733.6621 538480.9865 397832.228 718714.0135 576806.3051 269439.1514 766916.1823 739487.3684 477283.7914 687169.0984 700493.5975 439606.2821 648752.7878 626552.6229 557154.4615 561143.4454 561103.7892 405247.4031 356636.9923 0 0 0 169105.3618 136192.9981 183181.895 416512.5916 534089.2361 577889.729 514766.5176 674027.4406 654835.1847 556022.1792 193422.0811 596729.7681 706635.3374 571058.7298 0 281582.7938 580328.701 390411.9653 459903.8914 503291.6302 669088.3118 501434.3986 462810.9751 457953.1022 407884.2506 694852.9077 658100.9598 634698.9359 358993.1239 579922.7453 539675.4986 562998.5326 451366.8419 733114.0789 725588.6815 766034.6976 589693.8486 296145.7293 740968.3845 521826.5549 678677.4796 788724.8421 545658.3286 612145.7287 639669.7901 82549.3723 0 0 0 156647.8222 226124.8101 378148.3467 505054.6619 501751.4618 626523.0433 715930.127 772100.0537 761311.0541 702331.7808 728854.23 466028.0331 684686.8667 758699.8404 410836.9419 835464.8647 422577.4228 666880.7848 448135.4529 474873.0389 717850.0936 616227.8972 605198.6245 651094.4752 635392.0764 657851.3233 529948.0597 434131.5998 416556.9193 363419.9779 324898.2922 514018.3256 241341.303 481655.7625 210567.4993 329080.8917 390255.1517 527811.4778 362672.9135 368729.6428 387115.7069 366300.667 202042.2415 138830.8356 0 0 0 0 0 0 471302.6966 428527.4874 473630.6913 510261.6025 719894.0492 427079.8306 355806.3345 442831.0592 365065.466 514731.4969 520898.3793 382129.7486 489735.1391 612290.0138 486169.522 433223.2253 299084.3862 560972.0486 497246.242 197200.0631 590405.3276 710059.4685 194308.363 565273.9155 721110.6681 620912.0408 620922.2037 616730.0968 512587.7904 496369.5175 527154.244 506048.2663 179921.6808 599884.2049 649813.0067 428005.5631 649256.5283 684244.8797 562695.912 0 0 0 190809.5956 393.8567_147.8 - - - - - 393.8567 147.8 4 393.9775_145.3 0 0 0 0 0 0 247049.8732 124450.5585 145893.0795 106286.9628 126815.5801 101692.5024 74893.82797 79589.33587 105890.1278 87882.8998 72269.79243 98292.70394 117254.4465 128937.5762 136084.4436 95393.6659 183004.3478 124017.5895 0 0 211621.2365 0 492593.8545 26787.25595 242775.1831 83790.47879 44461.9228 23271.3809 70313.11763 29203.76053 121493.3223 53006.82623 59447.64073 126495.8097 141948.3924 113911.5672 91770.66778 76772.79858 0 0 0 0 0 0 0 0 0 0 122820.5913 195809.3103 143077.5392 117429.265 117592.6385 194823.5929 207187.0441 133573.5811 109739.757 0 0 69282.44863 62116.83112 42663.06031 43509.59072 67735.42001 112206.7884 84721.70299 0 0 123750.6339 150228.0971 78186.76203 116336.7616 127701.7176 110969.1655 119028.3176 137954.0907 56018.16136 0 44919.25781 130997.4818 75523.04343 208035.8562 0 0 503604.1165 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160646.6416 0 0 0 0 0 209240.9248 0 0 0 0 42382.1795 0 0 0 87369.59245 0 0 0 0 0 0 0 0 0 0 0 58820.0275 0 0 231567.9175 0 58384.24242 0 0 0 198289.0568 64861.15948 100104.5362 0 64778.68112 267822.0197 0 0 0 0 0 0 85110.67404 486578.5626 0 0 0 0 72876.01001 53077.67535 58061.98335 0 208828.915 121123.3615 52848.3012 0 0 0 0 0 0 0 393.9775_145.3 - - - - - 393.9775 145.3 4 394.0073_34.3 0 5919950.258 11599244.36 11570580.32 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 9648812.413 11308321.52 7875440.709 8791603.916 11392457.78 12249350.61 0 0 0 0 78096.43066 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7003170.424 9616361.427 7308567.075 7678242.937 12494337.87 12515719.27 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 7848553.607 10134777.78 6790002.777 7524822.354 11782753.01 12153946.29 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 9274449.185 12453590.9 8154222.746 0 394.0073_34.3 C05924 Molybdopterin;Pyranopterin;H2Dtpp-mP M-H Unique InChIKey=HDAJUGGARUFROU-UHFFFAOYSA-L 394.0073 34.3 3 394.1725_164.2 0 0 0 0 93941.61309 89326.83817 253101.2324 179781.8344 0 0 0 130596.8344 272818.3904 0 0 0 0 0 0 0 0 0 520186.2394 440179.4133 53460.55119 50732.4332 104196.7259 0 0 0 0 0 0 0 0 0 0 0 0 0 0 85207.02007 0 0 141223.4231 180714.5714 0 0 0 0 0 0 67872.05491 0 0 167812.2914 0 0 0 225190.7094 86961.99505 0 0 240961.4532 0 112831.9696 174526.0658 813468.7943 0 0 0 0 88711.43151 55659.38785 0 203767.9005 0 377241.7789 0 208750.3093 111834.9715 0 0 151778.4008 0 91825.30794 169425.2495 0 0 0 0 242470.9767 0 0 0 0 0 232804.5036 0 0 0 0 73736.26545 0 0 0 0 0 0 0 0 0 0 0 160690.2855 0 0 0 0 0 0 0 0 0 0 49563.44553 0 0 130005.3353 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254152.025 0 0 279838.4527 628101.4585 47751.62889 0 0 0 0 0 217162.4622 0 213430.101 0 0 107023.8266 553332.8369 0 222779.6384 0 0 18203.90645 0 258340.107 0 0 0 189559.7055 0 0 0 35822.45992 0 59888.37962 0 160730.3667 64477.64929 0 0 0 0 0 0 0 394.1725_164.2 C19904 Latrunculin B M-H Unique NA 394.1725 164.2 3 394.2425_180.4 0 213624.7985 158681.2182 0 0 0 0 68249.3999 0 81413.87646 0 0 0 0 0 0 0 0 0 0 0 53805.98757 0 0 60339.26241 0 81768.12561 0 0 0 0 49722.6685 0 0 75822.94718 0 0 0 0 0 0 0 0 0 0 0 0 0 291470.7829 115600.1828 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 117734.1599 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156496.6538 0 0 0 0 0 0 0 81482.64423 0 0 0 0 80263.6919 0 0 0 0 0 0 0 84585.81476 0 0 0 0 0 0 0 0 0 0 0 0 0 0 89201.27215 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86188.13792 0 0 0 0 0 0 0 0 0 265178.7448 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 394.2425_180.4 C04145;C17438 all-trans-Nonaprenyl diphosphate;Solanesyl pyrophosphate;Solanesyl diphosphate;di-transpoly-cis-Nonaprenyl diphosphate;ditranshexacis-Nonaprenyl diphosphate M-2H;M-2H Multiple NA;InChIKey=IVLBHBFTRNVIAP-HUIBRQQWSA-N 394.2425 180.4 4;4 394.2603_255.7 1844645.87 0 0 0 0 0 0 731698.8041 655900.2362 848443.8624 710839.5426 631975.5972 1048085.892 732558.5319 1056217.358 1129065.579 599889.1538 710058.8194 731721.3994 706828.7964 592151.4459 837917.293 799885.1234 658692.8899 319773.5401 595047.9115 1521328.343 0 688913.4033 505057.12 694473.1132 692799.0063 746935.6262 811888.9203 622332.457 387977.0824 606849.7727 733575.7948 771424.9899 817660.8364 1123570.969 1308836.536 1189462.048 1088793.156 425440.4191 334092.171 0 0 0 0 0 0 0 0 473177.709 0 524499.5295 617292.7822 775779.7244 0 783868.2822 514342.4089 650140.1908 987326.8241 0 939732.9649 1095738.609 1385927.556 0 941977.8235 997443.3478 864072.3588 347074.1302 210799.8985 853370.1871 0 0 0 794717.0538 861830.8833 1166110.716 886583.7197 674945.4649 894422.4938 827885.8546 1430709.704 0 955834.5252 788667.5508 753062.9356 0 0 175975.0823 221474.0659 0 0 0 0 0 0 0 0 0 0 749980.2323 781582.6334 792046.3962 783131.8753 768411.3704 907279.2491 0 0 697468.865 0 0 783443.5178 854844.2845 0 911369.1117 859817.2629 0 240303.7645 685524.9939 665221.3718 851922.5785 864770.754 640939.8619 789317.5528 1035015.228 798879.9497 0 0 0 850762.6189 861494.1004 651518.2288 0 0 884821.3503 904743.8869 408567.1826 349469.4105 0 0 0 0 0 0 0 0 0 597707.2556 504480.3977 0 816219.6191 731693.2871 653569.9015 780422.9484 0 0 631026.2052 688087.3262 1137106.792 0 717397.6962 0 0 291007.5193 503592.2621 989842.6424 823371.8922 1010640.55 710801.3474 770296.9623 979217.7366 0 769632.8842 636246.5207 0 669633.3248 754694.9148 736890.5252 890174.4333 1027351.002 993734.8017 0 333886.0253 0 0 0 0 394.2603_255.7 - - - - - 394.2603 255.7 4 394.2735_269.5 0 0 0 0 295876.612 0 0 548180.5966 0 0 0 0 0 0 443946.3803 0 0 0 0 0 0 0 0 0 0 900807.5179 0 0 323035.9369 0 0 0 0 0 0 0 304957.2293 889834.0557 0 0 318205.7039 0 639434.1914 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1298599.3 0 1269870.608 0 0 1419696.824 573333.3867 0 0 0 0 0 0 1213963.586 0 0 0 629652.6778 0 0 461458.7818 643265.3632 0 0 0 371669.5088 1014391.617 0 0 0 0 0 0 0 0 0 0 0 552767.8914 957683.2848 0 0 0 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266720.8424 365901.2444 284818.783 503711.737 800294.6677 522613.6505 545937.5237 292417.8967 314087.9445 604695.5056 596551.6812 388421.361 439986.2192 408117.509 466722.0542 331325.6447 427620.6169 444899.652 851305.2931 1043889.611 393649.4578 387520.2187 721211.4263 1082307.617 594901.9676 482326.7047 521681.9941 746222.2362 602428.3667 947050.5771 1004660.49 620269.8582 1020575.26 711194.3341 734740.8959 852129.1761 700464.3785 927467.3966 420266.9151 290490.0928 246919.3015 472846.0994 394.8567_154.4 - - - - - 394.8567 154.4 4 394.865_142.2 0 67841.40868 0 106055.568 328377.5131 440041.6784 109487.2846 149084.1358 203352.6558 167600.8722 101892.4527 126030.8275 346429.4472 140289.9367 82507.2199 125484.6531 172446.1514 192687.849 176679.3987 341633.5611 173079.2388 249377.5838 0 189657.4519 0 83742.99881 189509.2724 203052.814 124688.0301 80358.30075 148921.0751 225303.1668 91528.12098 106475.5682 201031.4938 0 167317.8114 101369.0752 211701.3666 115429.6619 204621.6801 278527.9396 237903.8056 82002.52311 0 107189.711 182411.5384 91321.04965 176674.9659 114293.4667 129000.5882 191757.6494 97878.32949 288664.9419 70407.85857 54968.25844 332802.997 98938.53716 53640.304 320140.4872 103595.5923 53831.20397 180871.483 0 338732.3709 112311.4452 0 152232.3148 159572.749 225835.5543 61410.17619 165140.8386 102416.4634 221132.2519 67226.54012 47366.68422 177182.8366 283552.7172 105366.546 231512.4812 218247.889 53469.22424 98070.09877 284241.2089 175421.9669 327665.2146 136247.4849 134615.4466 122367.075 298616.0809 356860.0443 183744.0233 146390.7409 244355.2854 313265.4804 149028.3943 107326.3133 91634.49937 148501.2812 137075.5679 0 156234.4876 85511.68422 219047.588 193704.5674 0 0 244081.4596 48044.96475 0 103240.0696 55626.79695 211673.6154 72521.50398 181261.7986 162346.7418 148660.9762 294174.8052 141874.7387 100982.5775 251889.8731 245041.2298 265249.048 228745.299 197238.6594 0 529896.468 262650.5639 232155.6994 0 0 195985.4217 0 120146.6177 245253.2497 0 195076.5363 264994.4641 131249.7407 63741.47921 75186.23429 218995.5832 55213.1581 40481.8543 54458.20718 42374.35467 33458.22405 80245.37628 104544.0498 188717.7524 112970.7018 0 67301.46377 145086.9061 0 264169.1844 92456.05437 0 0 276432.7985 200300.5315 0 221972.4374 435342.5824 124973.5705 196320.1416 0 121625.1929 295909.8297 220598.9641 0 182521.2062 272053.0641 255956.6012 127813.3338 108084.6779 285970.2111 174839.0554 0 0 264380.9282 362055.9803 192661.6594 0 0 148810.8428 0 73797.20543 8112.277147 8804.37891 0 394.865_142.2 - - - - - 394.865 142.2 4 394.8653_26 0 1252422.039 858672.9303 800985.1234 1398718.732 1109626.002 1007034.137 567203.0392 1203268.723 1363454.909 523402.3583 332067.8857 1837072.27 21560.11661 121744.5267 264123.0696 208693.1396 94643.37755 223668.7327 177305.8112 1111470.29 1071244.226 32669.15474 960175.6186 0 857205.0736 1249311.424 62658.44551 743081.9425 651509.4155 812084.9312 509911.4258 207281.1382 571252.307 653450.8583 0 41444.34343 1637574.649 1691371.05 342038.045 2259268.024 147268.1205 1685457.732 366779.9022 0 602522.1264 1032713.344 1175843.803 1253051.239 1520403.431 1579960.889 1746972.846 1148551.151 207097.5557 943306.7751 101068.6539 2522935.488 449984.174 861304.6763 137868.7486 51036.78513 151660.3239 1730288.897 1489125.104 0 966892.4238 0 825240.5183 1383933.05 94343.29374 634099.6247 982219.273 716325.1547 185787.8065 920321.4959 704052.7484 1004163.64 849484.4327 437432.071 540021.6411 680353.5494 275465.2558 57070.44642 482464.8709 98530.18213 1975065.098 481531.5972 492116.6496 64295.46888 325725.8562 647277.9873 128181.2943 224585.7347 492611.4192 1803573.102 714013.7836 1428948.725 1419314.586 1594739.644 1220554.325 0 63345.73615 961460.3489 1446909.918 695191.0999 0 0 570333.7641 957400.119 0 417523.9013 224721.7337 866679.5183 240641.7392 494195.4418 1370180.327 246550.4434 953869.8303 635956.1237 314520.555 43112.46786 1375962.398 90602.83233 168251.1594 419476.538 0 355153.2834 384619.7945 2246825.064 0 0 738040.4994 0 7756.680688 1311624.631 0 462304.1688 45900.27704 611010.03 491387.9705 514126.2878 443396.4558 1281926.855 1486832.469 1570886.671 984053.3785 1204070.192 1284216.369 492783.3719 1169574.588 0 0 0 839641.5005 0 0 0 0 0 1217210.072 662017.5336 0 2349792.747 1151532.663 1476979.195 1439618.567 0 0 839331.8163 0 0 1024119.929 642405.9878 1038800.304 667639.0042 0 952878.9044 0 0 0 1560727.258 0 1603803.668 0 0 0 0 1281611.297 1313659.148 842360.6977 0 394.8653_26 - - - - - 394.8653 26 4 394.915_182.5 0 0 0 0 133489.1149 236776.7636 387585.1884 504909.3427 575874.653 696690.8804 642858.05 625473.6404 551197.0439 618412.911 582991.4598 605897.1907 545206.3883 548246.4944 624077.5645 588470.3045 561159.3598 665528.3815 503071.3435 593755.5986 621905.4026 550736.2887 490609.8174 452584.3246 546596.8147 51841.27097 484848.4932 503616.0056 509147.3706 524307.3073 476097.4908 107719.5661 509342.5953 485741.1281 604814.9808 575678.3821 576898.2746 530821.9099 533043.8719 506370.7028 539723.5679 465652.0306 0 0 0 0 0 0 373083.4316 371426.1187 620299.2818 636422.8721 782602.4562 799139.691 789272.3887 873612.4574 822427.1944 787832.1537 813545.8019 481597.2627 236578.6854 253351.4584 276329.583 340321.4174 343566.9886 390606.5763 391564.1121 486528.6917 302094.1675 356033.7562 383637.8624 460872.1333 358247.9509 270935.795 432802.0788 378903.1709 252019.5914 275889.9575 300147.6453 418752.1808 369008.1784 293811.0213 386831.4717 429667.2686 396971.916 436054.1452 338754.3542 361247.7284 364348.6949 366065.8325 0 0 0 0 0 0 395127.752 340871.6177 369334.1666 404521.1878 465089.8498 501665.2435 577374.4725 536577.3305 532951.1208 522074.3187 465721.9246 334315.2115 519094.7983 138089.7725 372638.8584 581685.7344 496522.785 561122.2941 484031.0865 742915.0533 376863.347 430185.9835 487786.0859 457137.7639 0 472275.134 517867.1848 483679.4263 536428.4458 343296.2458 544784.2558 333381.7137 380038.3356 238223.396 342695.6834 450232.4377 488238.2204 532025.8436 466854.5443 484196.4124 385587.2584 357034.2827 0 0 0 0 0 0 401659.8765 197580.7466 547525.5489 320555.8003 317966.1793 487725.014 389152.8905 412859.8175 627844.5825 214649.8156 393640.8872 449835.6637 474868.6671 479167.0302 561995.4813 436361.4781 498428.781 408878.1902 543537.1247 412833.3096 349320.9845 394844.6192 0 501086.3711 594664.1284 727984.4123 387612.7117 608247.7442 639527.7835 405119.5014 443255.5794 523907.6613 377507.0724 364051.9181 405078.72 360003.6811 735999.6633 456676.7492 412587.2616 0 0 0 66392.31208 394.915_182.5 - - - - - 394.915 182.5 4 394.9152_76.6 479827.9582 0 0 0 1205679.409 1295939.734 855643.1927 697360.7942 686156.7573 944970.3934 830337.7374 1012354.276 622396.9733 1010410.794 881196.608 884570.7139 684666.514 791132.7543 716734.6342 812131.2057 605078.174 1259831.087 749817.1767 1115017.561 1136511.029 1125695.869 910723.7042 728099.4611 967270.521 890498.0385 754878.2226 989201.4189 713207.6423 1045835.18 942300.647 753112.0167 958199.2099 935029.1903 649124.02 767775.5227 675719.4087 763719.866 775348.0091 809339.5119 851181.9477 693501.8342 0 0 0 0 0 0 865211.4259 898794.105 1166547.542 618296.5767 1016494.436 857929.9232 898118.1325 837646.729 1135828.429 1151919.497 1352643.501 430697.5834 816387.5767 838375.6831 815064.1321 897096.5005 820030.8857 978397.7224 748051.1419 922007.3659 682462.8093 844632.2653 764563.8711 462613.1681 820553.0288 555966.797 728302.1486 891849.4924 606864.9683 610913.1301 729848.8468 865625.4134 639685.0773 566149.1352 701336.6922 948337.0428 938425.459 602690.7468 936655.1418 694913.1265 704573.687 954276.1006 0 0 0 0 0 0 854984.9208 793102.6148 1070553.128 1016512.231 576716.6146 1035306.676 1008592.107 904532.1836 968013.6235 933592.3601 611747.5246 447704.4979 627172.0078 358562.956 682480.8014 777310.97 768448.9052 905096.9256 868876.8347 1028656.561 965936.9155 780367.1277 943248.4447 967914.8333 0 710293.1569 930035.3835 938250.8213 956584.5976 526091.1119 819580.5097 571463.8271 815459.3194 700517.1504 768992.5156 965492.6236 824329.8368 860245.6327 1228860.51 918243.9506 891300.6322 877368.5682 0 0 0 0 0 0 974178.5967 918410.7255 1179083.928 927345.7275 879372.7522 1011294.147 1073674.634 998541.1803 1092750.091 875029.6896 858969.0247 947152.058 1285459.995 1147343.097 1265295.876 1188748.413 1061526.016 823975.1837 873624.4857 821851.1569 927900.4864 581756.8688 0 566659.2691 486464.3937 596405.378 621927.9963 525159.8717 553894.2523 572861.7242 393202.3269 590205.2402 725540.9285 557416.5312 698432.8212 710313.5606 742048.8301 669998.7612 704088.3961 355250.2351 0 0 610855.0637 394.9152_76.6 - - - - - 394.9152 76.6 4 394.9729_55.8 222070.3388 4282770.517 0 17115.54934 89722.83398 107787.9879 572829.8967 2781223.932 298234.3865 202289.6319 2654174.875 2286304.824 161135.8202 145264.3834 3930108.172 4239055.052 8360242.582 2880921.997 2557135.903 1286778.779 4293460.962 316083.5325 482598.37 286084.2903 76009.25211 0 669799.9243 1735594.52 193691.2947 222959.1126 156908.2372 178562.1245 2467985.25 1272644.858 117057.1449 213674.1094 1207369.609 300978.5485 237412.1809 393419.0825 405587.5269 343406.1674 2658719.381 783908.2457 233963.2827 235382.2071 16681.03154 0 4474625.415 6615449.359 0 0 0 0 775945.1472 6950677.996 664430.1377 478130.6741 193418.8158 1086127.576 907455.484 624681.9766 870124.2791 598979.2825 711958.0262 718143.2007 762174.0805 923437.7066 790722.8802 998776.5451 1098820.186 1218188.309 0 0 1274161.186 1487384.585 1049582.081 1195606.918 1180381.689 1053772.27 1550535.742 1364308.867 997453.9994 1313838.354 839263.8163 1599709.235 2104362.513 1491969.622 1076299.419 839698.5494 605979.6811 4652523.555 0 0 0 0 5352175.744 3037318.163 0 0 544296.081 535008.4814 610077.4213 568918.6518 577556.3786 538267.2277 526132.4844 538414.8811 475487.3511 556594.0331 2919496.636 2931556.564 546185.9464 2578784.078 542779.7936 567215.6988 573280.8482 538348.9556 565164.8467 506638.5254 538679.8178 547737.7891 521514.7339 921001.019 10284507.26 3095706.46 644782.6486 628295.8323 597014.5354 6823202.246 547377.7912 998284.7605 585183.2472 598282.1822 1183891.567 714588.4096 897384.1213 992882.8171 780011.7273 736837.908 471823.4221 458524.4882 828230.8256 536890.3222 2337017.109 2395580.166 0 0 355596.6319 348152.9093 725709.0129 763487.3967 677603.7906 550234.7421 594246.2131 475650.3999 463176.4826 353203.1446 5594456.069 367707.5407 1482778.824 807345.3748 802699.14 860180.638 740692.1065 585910.2276 3295843.37 354049.8606 348498.1544 422922.6272 9435401.438 421879.1487 576563.5574 4000493.76 468776.4685 684468.1572 1232177.292 1306346.703 1115519.498 1846249.107 692870.1856 722799.9352 699536.8788 759949.317 625902.1885 1407307.685 200012.2174 282946.6646 268753.5812 3300531.963 806745.9781 394.9729_55.8 C18552 Ethiprole M-H Unique NA 394.9729 55.8 3 395.001_34.1 0 20350982.16 36233691.1 38233692.44 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 31697497.82 37069241.65 28138873.61 27478035.62 37218326.46 38086572.11 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 22907502.41 31130439.85 24379553.63 24803420.84 37843589.03 38182068.31 0 0 0 0 0 0 0 0 0 0 0 0 0 4569740.991 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 25748946.29 32463234.34 23148749.71 21708192.18 37484734.32 37391608.33 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 28267892.54 36941804.89 23154835.08 0 395.001_34.1 - - - - - 395.001 34.1 4 395.0568_73.8 0 1587801.013 2612672.729 2841529.682 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 3251494.988 3422695.129 1929515.311 1012151.57 3013842.322 2976969.788 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 0 0 0 2676094.424 2410222.995 1032262.275 1008442.918 2830950.892 2974045.914 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 0 0 0 2823450.424 2736379.278 1037319.888 1253395.039 3045598.601 3074679.704 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3033086.371 3160181.391 1310576.243 0 395.0568_73.8 C01850;C04552;C04712;C09764;C09982;C10031;C10115;C10116;C10191;C10332;C10358;C16550;C16555;C17787;C17957;C19125;C19352;C20508 Rosmarinate;Rosmarinic acid;Chrysosplenol D;345-Trihydroxy-367-trimethoxyflavone;(7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate;6-Methoxyaromadendrin 3-O-acetate;Acerosin;Chrysosplenol C;Quercetagetin 373-trimethyl ether;Oxyanin A;Oxyayanin A;Oxyanin B;Oxyayanin B;Thymonin;Diospyrin;Isodiospyrin;Dechloroethylcyclophosphamide;3-Dechloroethylifosfamide;2-Dechloroethylifosfamide;Arcapillin;Irigenin;Naphthalic anhydride;18-Naphthalic anhydride;Brilliant blue;Brilliant blue FCF disodium salt;Food blue No1;Versiconol M+Cl;M+Cl;M-H2O-H;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Na-2H;M+Na-2H;2M-H;2M-H;M+Cl;M+Cl;2M-H;M-2H;M+Cl Multiple InChIKey=DOUMFZQKYFQNTF-WUTVXBCWSA-N;NA;InChIKey=UKRMDFPJXIVYCZ-PJMYMDMSNA-N;NA;InChIKey=BTMNGQCCCWTUQH-UHFFFAOYSA-N;NA;NA;NA;InChIKey=BAIRXMVFPKLWSE-UHFFFAOYSA-N;NA;NA;InChIKey=DZKGMGPLDJOVCX-UHFFFAOYSA-N;InChIKey=ROGLJLJCDSTWBN-UHFFFAOYSA-N;NA;NA;NA;NA;NA 395.0568 73.8 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 395.0933_22.6 0 0 1010397.179 1230330.84 3278308.321 0 0 0 542189.1884 3152132.492 1662700.033 0 0 3421551.828 0 1855635.952 0 0 2764691.302 2885154.935 3446768.052 169953.8756 1424129.342 1727957.306 1670435.108 1603329.273 1957835.797 5617751.767 2528159.785 2319110.427 1456724.881 2763252.305 0 0 0 1893059.038 2212637.552 0 2022444.52 2457497.702 0 0 1072630.149 3430680.752 0 1740910.315 1208571.4 1033965.974 0 0 4815103.71 2850598.224 1577920.587 2117575.968 2910165.797 1525278.053 2547277.181 1554262.573 0 4048813.28 3005010.16 0 0 0 1525255.078 658654.4098 2014870.974 1986455.56 1318931.366 2056548.263 911031.1009 0 0 0 1731351.813 1719846.526 1002380.835 1655493.318 2661926.47 0 2241127.495 1430871.591 2170878.26 1353898.275 0 2433717.939 0 0 2452217.604 1692761.977 4632973.901 1363604.763 0 0 0 0 0 0 597685.9188 5589073.423 2355290.735 4392849.255 2515031.816 0 0 1476046.075 2672533.109 0 0 3777075.784 0 2341848.333 0 3405115.418 1881715.44 1691353.775 0 2446522.099 1859344.163 2006883.843 0 1127963.303 2287056.486 0 0 2030783.664 2447549.063 0 0 0 2558763.857 0 0 0 3633062.571 1946784.62 1069278.341 3307146.314 2355048.17 2097280.932 0 1229116.378 595434.2302 790717.5483 0 0 772902.864 1285515.951 2871447.474 1759878.725 0 0 2113209.996 2297597.489 1516721.813 0 0 0 0 1545357.51 0 2578267.787 0 0 1224481.813 1847428.47 2481141.58 0 0 0 0 3895747.146 2340594.382 2492591.624 4930793.694 2360559.544 2815261.196 2048823.627 3613164.712 5074938.232 3526584.619 2219990.372 0 3251636.147 2655614.212 1981648.959 2075103.113 752043.161 653229.752 0 0 395.0933_22.6 C09403;C09467;C09576;C14940 Elephantopin;Goyazensolide;Vernodalin;23-Dihydro-2-(4-hydroxyphenyl)-5678-tetramethoxy-4H-1-benzopyran-4-one M+Cl;M+Cl;M+Cl;M+Cl Multiple NA;NA;NA;NA 395.0933 22.6 4;4;4;4 395.1122_76.3 0 2738066.78 4984629.766 4819647.461 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 3572152.196 3943816.972 2142271.986 1618516.612 3769485.607 3901573.441 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 5025575.659 5346121.165 2225979.142 2036198.584 4651437.462 4646784.194 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 5434809.475 5303218.589 2345084.044 2271247.193 5008227.072 5084490.649 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 5208339.586 4968180.105 2169436.305 0 395.1122_76.3 C02549;C09073;C09151;C09168;C09351;C09402;C10725 Kievitone hydrate;Chasmanthin;Palmarin;Plaunol D;Budlein A;Elephantin;Nortrachelogenin M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple InChIKey=QISUKJAAXYVLMA-UHFFFAOYNA-N;NA;NA;NA;NA;NA;InChIKey=ZITBJWXLODLDRH-UHFFFAOYNA-N 395.1122 76.3 2;2;2;2;2;2;2 395.1474_252.7 0 0 0 0 68481.62419 247093.7871 0 847893.5725 455868.6769 692653.232 0 0 332655.9487 126701.9495 113591.6173 255287.1095 108792.0724 251951.4292 430722.6376 692352.4664 0 0 414884.1625 453837.0074 264402.4794 289372.9566 370329.9621 0 0 0 0 132654.1982 0 0 0 345509.2902 0 0 0 0 391008.6385 0 0 1067444.858 572039.0541 1013647.081 0 0 0 0 0 0 0 0 0 0 309759.0678 279204.7511 288171.7584 364848.5705 636113.4898 446754.5672 682495.4549 0 0 28343.28162 662007.9483 892440.3036 0 0 327241.0118 0 340576.6214 562437.7667 0 0 502738.5573 1342107.792 390839.8003 362308.4993 588299.968 329726.9288 0 457044.1162 0 0 0 0 0 0 199334.9555 736408.1615 504407.451 459697.2051 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 446183.8806 0 0 0 0 0 0 0 0 0 0 495308.6524 642240.763 0 380002.7239 0 0 0 402602.0305 0 0 0 0 0 0 0 0 0 0 0 307470.2639 363362.1667 403884.2694 0 0 0 0 0 0 0 558188.8331 0 0 0 0 0 0 0 0 0 0 0 0 410141.1993 823462.4519 191016.5889 640532.5152 0 349484.1783 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 113210.1432 320990.8633 176639.1967 0 0 0 0 395.1474_252.7 C07045;C09527;C10707;C14742;C15042;C17826;C17848;C19433;C19479 Hydroxyzine;Phantomolin;Neoisostegane;N-Nitrosodiphenylamine;4-(2-Pyrazinylethenyl)phenol;Hexahydrocurcumin;Biondinin A;4-Hydroxyazobenzene;4-(Phenylazo)phenol;para-Nitrosodiphenylamine;4-Nitroso-N-phenyl-benzenamine M+Na-2H;M+Na-2H;M-H2O-H;2M-H;2M-H;M+Na-2H;M+Na-2H;2M-H;2M-H Multiple InChIKey=ZQDWXGKKHFNSQK-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA 395.1474 252.7 4;4;4;4;4;4;4;4;4 395.1495_168.6 0 5776674.822 3756368.233 3821589.87 136592.3912 164147.9227 0 0 176628.2253 122138.4945 0 0 199687.141 151264.1623 144260.6102 136414.4904 137992.3093 151201.6209 126090.4843 167900.0442 0 0 367110.4838 366028.9144 154614.3865 170607.689 222068.0651 138648.6935 0 0 0 183217.5158 0 0 0 164704.6728 150837.6566 0 0 0 168322.1083 0 0 0 226525.6676 228870.0683 2190255.493 2310836.917 3286014.706 4208621.252 4073993.803 4035311.393 0 0 0 136313.8669 99736.3506 29560.24064 0 214985.7685 232372.6456 407583.925 213040.9964 326081.8022 0 134864.6109 271950.9936 522876.4616 0 0 134741.0815 0 164933.0611 132020.6382 128774.8454 133654.9553 198135.8945 334095.5961 134307.3302 340670.1561 210459.4654 85702.24737 0 177972.4032 0 0 0 52507.33844 0 0 0 195760.4012 287404.2863 160389.0444 3434360.525 3332886.031 3573384.687 2932710.134 2463083.032 2369691.83 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 2450121.257 2535382.38 3501819.267 3459457.622 2647664.988 2590415.956 0 0 487014.1228 0 0 0 0 0 0 38722.75053 0 0 0 0 0 366746.1605 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2556438.308 2628566.634 3004219.894 0 395.1495_168.6 C10063 Gartanin;1358-Tetrahydroxy-24-diprenylxanthone M-H Unique InChIKey=OJXQLGQIDIPMTE-UHFFFAOYSA-N 395.1495 168.6 2 395.1606_50.2 2242360.594 3389865.829 3954762.324 3843751.174 0 0 240701.3282 562577.2483 0 0 0 991517.7071 0 2178444.207 634783.3325 344863.8087 395043.9429 597117.836 1097446.739 564387.8701 1324003.252 465674.4455 0 254095.4912 0 0 71039.69049 3813785.117 1059268.968 523110.8192 334015.3931 0 1202022.415 401888.237 327008.5712 600592.1795 1082313.217 213601.074 0 240720.394 0 1016347.574 566698.5773 582292.1785 0 0 3853511.278 3806430.423 3493157.223 2460589.105 4339023.209 4310222.795 0 273662.3801 473191.4172 1265714.196 288894.0119 0 509990.4819 2362057.139 278863.0271 0 0 387209.4291 232620.1661 0 503280.9105 370516.3359 0 563948.0399 0 420302.2686 0 0 382052.7841 602639.5225 0 1134858.684 1028734.303 680912.7465 398534.9312 611684.8283 1455643.205 474586.9579 903730.2406 1048465.681 917093.3508 0 774760.3898 651117.2593 746257.772 825625.444 0 0 4010422.474 4127894.77 2392922.519 2326993.854 3711933.24 3869668.312 206504.096 167442.1082 1090124.558 569881.0779 1010633.445 230456.7693 411215.5767 331921.9511 748384.0519 0 827874.0476 4571042.473 486570.2504 1863164.282 362390.9797 344730.1589 1563939.379 224431.5254 691619.8826 0 166023.5489 0 917027.1632 1938818.355 1124433.795 651892.3978 287642.9293 380050.4964 912104.498 1404036.784 658739.4522 578200.535 3561640.107 1205673.98 1001759.158 625251.4671 1277674.341 654998.7334 893303.2777 307988.2813 0 0 3531763.542 3514867.521 2396934.006 2815541.093 3670680.834 3685560.37 0 273700.3475 979205.2755 609229.924 0 712725.6142 673351.3115 542928.0706 600120.946 784731.3545 3158347.714 309045.7847 434934.7156 1877860.38 786133.2324 467121.4072 493749.3396 0 672516.5452 0 0 1286138.091 1225957.75 173808.3102 1062555.024 583890.5441 654157.4973 860426.6296 0 202153.7207 940388.2371 1142116.279 450951.3811 640956.5337 560255.8891 288783.2887 0 0 0 3815586.003 3698172.429 2937046.33 3018424.99 395.1606_50.2 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+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl Multiple InChIKey=MFYSYFVPBJMHGN-ZPOLXVRWSA-N;InChIKey=PQSUYGKTWSAVDQ-SRPWZAMTSA-N;NA;NA;InChIKey=MFJWBSPRMQOETE-UHFFFAOYNA-N;NA 395.1606 50.2 4;4;4;4;4;4 395.1838_162.3 0 1230309.955 1143413.324 1170360.182 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 64768.22936 0 0 0 0 0 0 0 0 0 0 0 0 0 245460.5589 0 0 0 0 0 1219140.303 0 930914.514 817728.5141 1197329.812 1235034.209 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310454.7888 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1303034.129 1106259.748 751531.5049 1068022.141 1068047.882 1034042.379 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 0 1432009.128 671173.795 859233.9502 1132556.319 867813.2588 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133865.9644 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1341365.047 0 835069.6515 0 395.1838_162.3 C11799 SKF 91581 2M-H Unique NA 395.1838 162.3 4 395.1878_55.4 11169217.57 16785415.75 15936624.5 15689013.89 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 15960221.84 15610510.49 17415232.07 10891816.19 17952483.99 18222434.65 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 15808545.54 16323525.18 9198187.387 10626755.78 16353582.35 16573852.12 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 14848108.43 14528752.69 7554591.049 13694485.78 16017562.49 16682681.3 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 16314337.52 16076346.74 14024414.58 13170247.42 395.1878_55.4 C14638;C18044 9alpha-Fluoro-11beta16alpha17alpha21-tetrahydroxypregn-4-ene-320-dione;9alpha-Fluoro-16alpha-hydroxyhydrocortisone;3beta-Hydroxypregn-5-en-20-one sulfate;Pregnenolone sulfate M-H;M-H Multiple NA;NA 395.1878 55.4 2;2 395.1975_198.3 0 1654889.875 1047777.744 1083142.231 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 2366956.093 2070152.02 1436117 655005.5873 912718.1085 1107973.641 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 0 0 0 0 0 0 0 0 0 2544414.261 2379363.091 1252296.17 735815.0559 1340329.595 1251218.329 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 2252732.719 2214833.116 1740473.888 1256920.986 1236935.284 1164507.096 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 2586488.738 2421782.038 2014233.081 0 395.1975_198.3 C11784 Echitovenine M-H Unique NA 395.1975 198.3 3 395.2041_138.9 0 849425.3035 3008650.774 3187249.532 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306328.4682 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2754607.508 2831308.486 1025245.404 449747.6013 2948935.194 2929385.851 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 2646845.411 2805177.176 227942.6441 286105.5185 2840068.044 2806882.728 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 0 0 0 0 0 0 0 0 0 0 0 0 0 2567184.385 2379419.25 205185.6771 539999.9438 2993683.919 2947174.081 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2626107.285 2451914.038 592193.8886 0 395.2041_138.9 C08952 Gypsogenin 3-O-rhamnosylglucuronide M-2H Unique NA 395.2041 138.9 4 395.218_226.1 1955525.968 3706514.805 1920139.008 1987434.585 0 0 0 0 309261.8601 0 136289.5074 0 0 0 0 129221.9153 204312.3089 293354.4204 145154.9199 0 0 0 133252.4115 266247.635 0 361847.5426 357173.9114 262623.5469 0 209464.1559 149690.7007 0 158147.9506 263362.9265 0 206894.373 0 129720.4326 153544.3725 0 205690.9387 143658.2401 0 210851.3073 0 0 2064339.843 1249025.914 3711218.763 3058396.937 3465815.697 3142631.207 0 0 0 0 1104546.11 71505.10314 0 0 81380.78907 578052.5755 434366.3691 0 83161.48626 193633.574 0 178523.4709 0 237633.9162 0 0 567332.7095 0 135435.5443 73266.70691 547972.9095 248933.1583 0 0 0 0 0 54160.12961 27159.82713 501049.0813 445569.831 246069.1436 0 122187.8332 184516.3042 0 453753.4007 515629.2634 2824962.214 2154394.971 2634615.419 1303633.097 748227.4732 1621707.039 0 0 0 246078.5693 446191.4058 0 289959.9945 139838.8774 0 491504.663 0 177196.0929 0 153243.7074 254698.3132 0 228408.3937 0 0 234318.8185 446830.5488 514843.2636 479756.4931 419063.4723 592109.8736 243347.8855 147020.4 293267.3245 483683.5981 0 191829.8903 289912.0737 192932.4667 0 0 155198.0751 0 0 548230.2454 0 0 0 4944198.424 4331911.076 2396942.49 903278.3392 547304.4718 1677749.561 0 0 0 0 1241058.896 0 0 0 0 0 388487.1234 0 0 0 0 0 0 0 0 153344.3838 140389.0528 0 0 191658.0925 0 0 116165.6294 0 0 169521.9833 0 0 0 0 0 0 12546.61439 76346.29164 105348.3957 3679270.059 3160023.711 2880138.2 1582806.447 395.218_226.1 C15324;C15423;C18230 Androst-4-ene-3beta17beta-diol diacetate;3beta17beta-Diacetoxyandrost-4-ene;Androst-4-ene-3alpha17beta-diol diacetate;3alpha17beta-Diacetoxyandrost-4-ene;Calcitroic acid M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;NA 395.218 226.1 2;2;2 395.2418_191.5 0 855365.2252 711629.6024 822235.9007 0 696257.4799 5307282.644 1774910.233 2150512.251 2434580.005 1182164.149 1370550.266 2029261.955 1524900.484 2438391.21 2536437.127 1562602.645 2132362.473 2886082.048 2222070.085 2375614.677 1787313.475 2741735.4 2909591.341 0 549421.21 3040868.075 3767644.81 2623724.377 3358285.563 3646368.161 3529401.904 2623861.371 3766249.611 3593446.661 2498822.956 3228757.945 3953864.405 3008814.443 3660847.212 1538463.923 839957.711 891322.8434 1133532.243 737851.975 658911.0881 916835.8558 0 1184076.504 1748970.069 922138.1151 0 1091360.041 1089831.07 3802093.728 3003352.07 1618929.633 1447720.89 1369740.796 3568168.513 1461734.069 873481.6717 1754820.468 2350413.837 1758294.918 2412363.803 2812288.751 5346183.952 2811598.307 1842615.777 1889047.11 1886135.046 898685.4415 1033852.211 1577789.987 2028321.634 1906458.125 2675674.585 1723251.681 2269773.017 2185114.102 2684999.067 1550860.108 1977226.223 1445828.508 1241352.06 1650273.906 3135281.581 2024472.566 1954949.031 1488293.923 7397545.308 928767.6981 1104589.811 0 1757023.531 1663431.104 2227712.369 2709547.288 2370394.249 1160387.741 1320814.028 2238805.492 2037369.835 2046491.386 2338658.383 1790028.895 4046643.35 1433983.766 1714497.758 1631491.83 1768781.396 1633485.073 1329715.552 2080791.086 6285899.401 1273934.813 1396560.858 1935537.723 1333270.654 793133.7398 990261.4099 3750900.853 1967955.341 1847026.282 2657425.419 3983399.548 3285288.001 2517766.294 1237296.149 1805338.985 3794114.315 1904592.22 1370950.047 2050805.746 4055982.377 1898905.688 2183698.347 3464076.708 1896033.357 463861.5092 568409.6645 1761158.221 4442597.715 1173708.667 1700933.453 1277382.21 0 1252773.198 1223428.147 1984987.333 3576086.87 0 1584433.541 2049524.905 1680818.947 2120285.577 1597852.809 2559294.199 3211991.653 2331241.823 1508531.606 2295107.426 3902024.509 1994556.719 2431426.192 1882162.885 1088349.043 1254394.622 1387292.722 1533342.963 2748467.061 2064979.084 2382875.186 2650074.47 1804297.22 1371829.212 2937105.136 1986023.583 1852007.389 1830829.707 1153251.582 3220365.366 2776407.963 3512089.95 1010941.119 837920.6451 986168.6856 1362179.581 2442082.481 6686577.531 395.2418_191.5 - - - - - 395.2418 191.5 4 395.2546_199.1 0 0 0 558640.2907 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420873.1842 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 565876.0986 259248.1598 0 174722.531 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361126.33 0 0 0 0 0 0 0 0 0 0 880800.4545 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284949.6936 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 121411.869 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 384650.1238 0 316055.6241 0 0 0 0 0 0 0 0 0 0 0 0 0 132307.219 0 137117.4556 231199.8778 0 0 395.2546_199.1 - - - - - 395.2546 199.1 4 395.2731_277 221538055.6 118261623 44406317.44 44117383.88 76742095.79 127900415.6 209021922.4 247175319.1 251077255.8 295355917.6 270761419.1 266530537.8 267340911.2 252556367.5 243870352.9 269483942.5 243075941 233520950 268387199.2 274941180.5 276622589.5 302925105.2 242745962.8 274884048.2 214209348.4 229749575.7 264001453.5 271925001.7 278325071.5 263473249.4 269440179.1 284684095.8 280151548.5 303497261.6 289646515.7 250700794 275129173 320664070.3 286108218.7 311601595.9 297185094.2 333028844.4 315073048.6 296237397.9 230777863 222280647.6 186274056.2 145199859.6 95460527.24 85932906.91 80962141.5 85720156.45 78098823.86 91505781.24 189878099.7 209899206.3 206196717 221872198.5 222528351.8 223715917.2 216847034.9 210020968.8 242363590.5 302442519.8 327087691.1 296560882.9 302290068.4 317292971.2 298991678.5 306794916.2 290220412.8 288250939.7 193958388.1 189523926.9 291132296.5 325408480.4 299714690.1 298297114.2 295457049.5 292968655.9 308034165.2 302863499.4 290306331.7 312157975.9 279065151.4 315738515.3 277810614.1 291413648.3 273400349.8 296672706.7 281910894.7 285428417.1 204154186.8 200661699.5 190579218.9 182885292.3 142984469.6 122277987.5 94767095.15 86094660.32 65177907.72 67879239.92 227087037.3 252248530.3 287411578.9 284090667.8 266858764.3 304431244.7 281725916.8 303439562.7 287969070.1 250203829.8 293008358.6 271676561.7 263030120.2 235449911.1 276222267.3 268110937.3 271238308.5 282010455.2 156544992.1 152858756.4 281565171 285828886.4 297436067.6 286754516.9 272411444.5 287238547.2 345321290.5 307087937.3 303227831.3 279380633.9 298297387.5 272531883.8 309348674.8 268914365.9 275832690.4 282375183.2 315070307.5 286045752.7 171705753.7 166062422.6 158506304.7 161549329 173226319.4 124343349.7 102600296.2 96111906.84 92632639.63 99920449.34 240186425.8 235966558.8 252911562.9 265886985.3 295090711.2 300633338.7 281158085.9 287899150.3 276469226.1 292436835.3 306602630.8 306589627.4 313504961.9 306020103.2 288280887.2 296487133.7 291926865.5 180609303.8 180283478.7 297459012.5 275037821.3 249770569.3 219322959.4 266125600.9 295112904.9 324355301.1 272715543.6 240678926.5 256765823.2 256642840 270832684.7 253430737.8 282448827 296327587.9 295429417.3 172459928.2 179649324.5 156533124.5 153585939.7 156527587.2 167163689.7 395.2731_277 C09675 Guaiazulene;14-Dimethyl-7-isopropylazulene 2M-H Unique InChIKey=FWKQNCXZGNBPFD-UHFFFAOYSA-N 395.2731 277 4 395.2816_276.3 12252410.83 6614721.934 2890223.341 2243775.986 4048382.073 6783871.78 11580152.15 13537566.58 14287035.42 16551611.75 16298278.06 15395156.73 14316389.89 14025238.22 14995672.51 13824575.28 13714723.19 13593058.14 15394075.95 14653486.64 14996442.55 18199507.19 13840109.33 16912989.27 12300710.79 12945900.91 14701037.11 15175244.54 16404620.38 15086996.96 14828611.21 16882789.19 15734598.83 17618075.87 17176354.45 15811162.95 15804583.65 19569023.25 15844676.17 18253081.16 18043955.82 19848930.24 18324057.97 16737999.72 13193108.01 12803028.3 10835370.35 8307754.248 5150647.895 4366568.317 4392479.877 4301007.612 3769600.765 4521257.827 10112869.31 12457596.1 11641718.97 11927968.9 11888557.93 12218140.67 11999021.57 12214642.49 13174285.44 16435890.27 19583582.22 17355524.55 18396930.74 18411322.78 17237506.83 17009895.96 17265392.63 16296960.22 10585121.78 10345045.76 16974773.16 19335347.17 17398721.83 17730460.8 17239272.13 16432397.01 17789664.27 17075820.96 16981395.66 18102043.67 15612274.28 18223200.49 16404536.11 17266070.84 15576193.25 16555324.93 16436954.78 16545413.62 10595113.3 10494230.56 10401379.73 10209584.35 7037891.364 6675445.822 4869489.222 4793615.84 3328695.645 3893716.47 13689460.8 15685521.8 17211498.2 16727071.32 15760274.48 17590147.27 17036510.13 16651078.41 17041529.2 13833549.41 16843346.67 15498185.71 14951132.22 16285567.25 14405139.99 15523424.17 15632216.47 16319862.4 7993882.559 8098109.359 15259560.18 16268887.95 17064419.02 16457051.08 15688516.9 16512750.29 20733846.06 17271866.28 17179772.35 15165727.53 16758621.1 15723017.84 17796816.6 15696583.07 15592698.72 15935523.59 17811188.93 16594465.58 8966563.943 8705578.417 8147534.087 8419686.529 9300965.652 6669695.445 6115821.643 5767654.546 4641410.917 5277882.326 13650178.79 13256689.23 14226520.85 15251859.7 16627983.26 17403536.79 16371515.36 16157174.12 15191864.38 17237116.49 18050949.47 18334116.17 17994123.68 18108119.18 16748678.23 17222837.11 17510872.23 9793023.574 9547242.774 16855051.03 15412613.75 14058429.06 11696759.92 14807952.09 17219993.1 18869988.03 15428409.56 13589687.89 22191182.22 14245134.39 15138006.5 13624064.57 16606202.45 17749424.92 17139487.48 8416645.836 9254504.432 8505251.723 8489194.977 8634249.333 10128448.75 395.2816_276.3 - - - - - 395.2816 276.3 4 395.8539_155 0 0 0 0 0 199871.5127 0 0 0 0 0 0 0 0 0 0 0 0 0 0 66942.54397 0 141814.889 97790.78758 0 0 109787.5046 0 0 0 179519.0092 125310.3328 64285.4756 0 0 0 0 141369.9101 0 0 0 0 0 0 0 0 0 0 0 26316.05197 0 0 120902.0023 108216.8196 0 0 0 0 0 103549.6423 316785.8848 262570.9181 0 0 0 54178.72069 0 0 0 81842.53808 0 45368.30772 185415.103 207959.9142 0 0 0 0 0 0 0 0 0 0 0 96720.41477 0 0 105427.9047 0 0 0 103347.4601 155878.5191 0 0 0 0 0 73388.05541 114962.233 0 110406.9224 0 0 0 0 0 77251.31783 0 0 0 0 135931.4618 0 123068.2277 0 0 0 0 0 271165.5747 195373.7507 0 0 0 0 0 0 0 0 0 0 0 49841.69251 0 0 124449.119 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 148884.4341 0 0 119408.161 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.8539_155 - - - - - 395.8539 155 4 395.8671_149.5 370949.0562 249304.7406 299226.963 157979.2662 466439.5849 170552.0595 576806.6555 802083.0779 351727.2055 613026.3904 378599.1965 344503.4523 462134.3327 576751.3709 567594.9716 591025.7402 613483.5648 689190.1269 564872.4499 647117.1689 578236.4429 545204.6803 630348.3686 581461.4923 264711.1215 247853.6008 559819.3648 581172.4892 601305.3783 321081.6219 597220.9337 610055.9153 429683.5556 410530.5625 597018.0025 567653.5667 655143.3774 419749.1984 523236.1415 491912.9069 680197.2643 459300.9106 207749.0419 587914.2395 268449.2921 371051.6804 185378.4479 119869.5901 0 57994.02564 149312.1875 143116.1952 613962.0826 700203.5515 639309.1446 662804.591 596440.2771 673181.312 678928.3383 539275.0094 804913.9505 480628.3837 563323.2185 512799.3015 590039.315 701049.339 438603.0081 506587.0757 630341.9602 600551.1521 642156.0936 545221.1024 754931.1539 728550.716 561936.4746 473325.2264 508598.4037 558662.8603 494412.0313 551324.2842 523793.3916 521359.9897 435441.7173 509146.411 530448.5163 450301.3745 578764.6622 474724.5965 532785.8283 486208.8105 675473.6947 522641.2972 493192.2148 464178.9803 59184.49045 0 130058.9607 83733.8782 153489.3444 48016.19331 643840.647 669725.1876 536270.5806 586568.0945 392343.2531 575919.8971 612368.2842 667991.4213 441027.5989 518055.1947 525808.3616 650282.4795 383457.6164 555198.7144 644464.3015 599272.2176 405717.1017 621917.8877 460053.2951 674617.1997 859499.9274 754368.7531 586502.7141 586695.129 525245.0061 474357.3748 658051.5681 572156.2897 143087.4244 350184.7519 200145.8815 554179.3899 519792.6873 636170.8148 459188.4446 619544.884 637370.02 601201.7863 491587.312 567303.4041 575091.9713 423095.0764 73090.08466 0 0 216669.1858 0 301196.1379 351468.2035 739052.3491 614303.05 554832.6584 725776.4597 769474.7954 677752.4192 644534.6958 622809.2632 406570.6393 596445.2668 682146.195 696828.4415 476326.8189 523456.2098 385421.2967 444731.0671 592030.7007 731655.7294 821548.232 847650.3388 410429.235 322423.9468 364623.7109 394892.9133 219102.9815 383648.4284 508272.9863 313032.4731 442853.2418 320399.9194 341644.8299 434792.3414 499547.4699 359122.6888 304310.9806 326597.0782 255964.0212 336807.7532 0 0 0 218895.75 395.8671_149.5 - - - - - 395.8671 149.5 4 395.8777_151.6 0 0 0 0 0 0 125179.7986 0 292604.0426 0 0 411200.7441 217084.1886 112373.6579 299334.7286 0 225942.7851 439000.3394 143995.463 132641.602 339036.0333 0 154866.2642 210683.8109 0 0 228403.9416 306914.6858 171790.9784 226408.8725 259999.309 325644.1827 0 185551.3252 112244.4068 0 205752.6854 419769.5048 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222497.3006 225566.6336 0 239646.0761 279951.5251 205621.3905 168310.6655 234132.7674 538617.4023 350444.0627 0 0 0 0 0 270026.0805 0 117961.6274 245087.8507 222512.19 215882.8191 425373.9835 213641.9551 0 234642.0841 346115.9228 89675.21081 0 211661.9804 407725.2781 256599.0229 0 107016.902 227577.8438 0 144977.5844 321806.7727 455751.0747 0 111788.4889 0 414275.0228 0 0 0 0 0 0 199758.1201 256480.1391 294678.7778 108751.4285 0 170629.6069 140492.1563 237881.9106 0 0 0 95219.04386 0 215134.6824 0 72297.40724 126430.6795 0 331628.2896 0 0 158854.1068 452908.4382 317512.9435 0 0 0 0 0 0 0 380600.7801 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.8777_151.6 - - - - - 395.8777 151.6 4 396.0042_35.6 0 1622190.456 2868541.743 3190377.993 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 2602087.502 2938198.854 2286833.912 2257716.717 2888760.81 3185017.267 0 0 0 0 1277457.258 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1781730.789 2383399.224 1821002.253 1813578.244 3040893.342 3045696.992 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 1955950.032 2472024.12 1687902.752 1851532.02 3295982.895 2983035.707 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 2106642.898 2809114.534 2007924.282 0 396.0042_35.6 C11182;C12691 Prochloraz;Cefacetrile sodium;Cephacetrile sodium M+Na-2H;M+Cl Multiple NA;NA 396.0042 35.6 4;4 396.1128_20.2 0 0 0 0 1416311.099 1330636.628 41936.28479 48586.65576 993657.638 270843.0782 354275.6134 551380.0346 378585.2153 224122.362 98630.88395 243552.382 201539.009 0 197785.5439 0 271850.5073 272155.3363 96235.76176 312373.2044 1334495.393 1234180.632 188741.8529 274775.2185 129654.4487 580725.2374 233311.7736 369151.992 534432.6722 160037.2031 171372.0036 663411.1474 546529.2879 176661.1996 38316.95472 269718.5061 119392.7288 351350.3873 198631.8049 127535.5779 1165392.764 1169218.06 0 0 0 619687.3936 2446709.624 179202.0986 306196.5722 293623.1379 334464.5214 193004.8871 248829.5699 230410.8467 264240.5171 358327.9866 210799.9761 301497.4965 596705.1007 257074.4649 210923.0799 212673.788 198817.2564 278925.3967 416166.5808 432948.5129 242279.9556 542741.5215 272860.5421 257343.3335 706864.3585 361581.9703 310404.1513 0 273798.2136 444432.0802 288945.4982 308191.6507 384043.2154 647212.8918 223451.4987 518242.326 453419.273 325190.6987 266643.7981 531744.245 252513.192 410964.0655 721394.899 747232.3128 173560.7579 181372.0335 180044.0738 0 46036.46149 62068.42245 154578.5298 153426.692 477812.427 195954.1545 339213.4037 106343.6123 281456.0443 160419.1232 204943.2819 2380048.501 766063.6271 106130.5908 771206.9555 182407.5079 204685.7541 129765.3276 259610.3079 372565.7254 242996.5319 233568.8084 177548.7155 149011.0604 131311.2551 674766.7914 876907.0885 464929.1902 185392.0915 481088.3935 665836.2449 604200.3724 466021.3059 289027.0571 720188.3033 184916.597 735695.5086 201983.8045 219958.6358 197416.7754 191583.79 254564.7412 742671.2023 743646.9169 0 0 0 0 0 0 21112.2028 18087.1404 265974.1504 0 0 40915.9583 482408.6742 280731.5687 294194.3664 132277.1809 104843.8408 762088.9502 848953.5356 771194.1054 912673.6394 296836.123 173176.4584 951459.1691 49650.93657 0 0 421910.8512 406964.4914 193549.6072 0 632413.9808 634950.7064 1516970.31 721465.9498 92889.43577 648289.9215 576711.6195 477791.8793 626760.5762 232129.6416 718849.8801 882619.3776 947370.383 936826.1897 0 0 0 290182.0702 396.1128_20.2 C07321;C07660 Ofloxacin;Levofloxacin;Ofloxacin S-(-)-form M+Cl;M+Cl Multiple InChIKey=GSDSWSVVBLHKDQ-UHFFFAOYSA-N;InChIKey=GSDSWSVVBLHKDQ-JTQLQIEISA-N 396.1128 20.2 4;4 396.1466_47.7 0 408110.7455 521604.3667 682251.4537 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 680854.3303 615099.8089 368881.2365 277147.0385 696698.972 759395.2274 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 614261.092 592238.564 409563.9341 407386.9034 455108.5894 654696.596 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 461751.1141 523765.3015 478839.287 330607.8883 729531.477 595218.3283 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 642441.2816 619131.8852 511533.0414 315750.5169 396.1466_47.7 C15689 Aureothin M-H Unique NA 396.1466 47.7 3 396.1543_174.2 0 1193233.021 719479.1972 744597.3808 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300048.3657 310510.0576 550301.7526 494700.567 470127.413 426909.6052 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306918.8519 330682.0978 350197.0797 393838.5765 353681.641 357395.127 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 406771.4011 393325.707 517731.3686 831097.0493 655640.0052 582617.4239 0 0 110933.8953 0 0 0 0 0 0 0 0 0 0 0 0 102887.0318 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 478978.3191 533351.0114 695306.7568 0 396.1543_174.2 C10063 Gartanin;1358-Tetrahydroxy-24-diprenylxanthone M_[-0] Unique InChIKey=OJXQLGQIDIPMTE-UHFFFAOYSA-N 396.1543 174.2 2 396.1642_50.1 326264.343 509702.5532 808503.7201 742672.9514 0 0 0 0 0 0 0 160106.279 283429.3449 363741.2266 0 0 0 0 0 0 183096.1565 0 0 0 0 0 0 601634.7136 124306.4883 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 658547.8329 451665.0761 563573.8168 418715.4269 765934.6436 730446.5171 0 0 0 0 0 0 0 376740.3178 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127827.1587 0 0 0 228066.1873 0 0 191325.3998 0 0 0 0 0 0 0 0 672375.4055 740132.1206 269288.7889 328576.4131 595412.6355 535490.2339 0 0 0 0 0 0 0 0 0 0 0 84099.70964 0 0 0 0 219411.4295 0 0 0 0 0 0 322484.6877 0 0 0 0 0 175822.1827 0 0 896296.5101 0 0 0 228286.2754 0 0 0 0 0 548145.9718 530779.8511 0 567955.9804 710198.7164 610638.8054 0 0 78226.81734 0 0 0 0 0 0 0 716631.5045 0 0 0 0 0 0 0 0 0 0 196148.9561 174033.3894 0 0 0 0 0 0 0 0 157787.8736 0 0 0 0 0 0 0 478887.5986 707855.151 593181.6464 580162.2945 396.1642_50.1 - - - - - 396.1642 50.1 4 396.1912_55.6 2222646.222 3580557.564 3283492.286 3291880.729 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 3370702.042 3282122.001 3926033.697 2846924.605 3883972.379 3957844.491 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 3559604.702 3629325.405 2737649.086 2461764.761 3588541.349 3522469.931 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3114487.69 3229861.765 2217872.176 2784266.359 3583518.688 3704540.433 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 3552565.081 3381773.512 2883477.929 2630455.447 396.1912_55.6 C14638;C18044 9alpha-Fluoro-11beta16alpha17alpha21-tetrahydroxypregn-4-ene-320-dione;9alpha-Fluoro-16alpha-hydroxyhydrocortisone;3beta-Hydroxypregn-5-en-20-one sulfate;Pregnenolone sulfate M_[-0];M_[-0] Multiple NA;NA 396.1912 55.6 2;2 396.2215_225.7 683075.9242 1022458.571 833876.6693 867811.4921 0 0 0 0 0 0 0 37256.93597 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 370153.6481 400911.588 320349.2111 346195.3673 0 356238.2938 0 0 0 0 257509.2169 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182797.4714 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 787387.9231 0 890841.209 1102216.41 639448.7111 746120.1381 0 0 0 0 69594.78383 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76720.22453 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 850593.0603 710380.0067 0 421482.2574 547923.0789 506437.0474 0 0 0 0 0 0 0 0 0 0 140267.7314 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 77919.01736 0 0 0 0 0 0 0 0 1115827.694 980026.3892 724451.9578 367838.6 396.2215_225.7 C15989 (9S10S)-10-Hydroxy-9-(phosphonooxy)octadecanoate M_[-0] Unique InChIKey=UELBXEKQONEDKM-IRXDYDNUSA-N 396.2215 225.7 2 396.2244_175.6 343040.0203 0 0 0 0 0 0 0 320738.9096 201954.6748 258193.2558 160787.0593 94504.99206 0 208217.6237 307567.0376 68581.30773 590178.9678 0 356889.6357 0 353018.2031 366102.7098 0 0 0 225636.8641 0 240063.6204 302800.772 0 0 0 173067.6281 582106.0557 0 0 0 0 81008.36801 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312250.1628 0 0 205959.5073 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215772.0629 0 0 0 0 0 0 0 276197.9529 0 0 0 0 0 0 0 0 0 0 177464.1303 0 0 0 0 0 514455.9923 0 0 0 232027.3235 0 0 0 0 0 0 0 0 0 0 0 0 0 205859.9843 0 0 0 0 0 0 0 0 0 703155.9221 0 0 0 0 0 279864.8529 0 0 41155.39444 102289.3996 39232.18218 137100.2588 183727.6974 0 0 0 0 626728.1075 286355.1964 380285.0108 0 0 0 0 0 245902.3967 0 764671.6724 0 334341.8723 0 166660.2344 0 189608.894 0 0 0 0 0 0 0 0 0 0 426973.6081 0 0 0 0 0 0 0 0 0 396.2244_175.6 - - - - - 396.2244 175.6 4 396.2442_225.9 0 0 0 0 0 0 162427.659 113714.7578 221499.0852 222472.0115 97104.63711 69264.9968 263831.6349 82397.4504 199980.7833 257527.9688 129444.1009 0 0 88789.79385 251002.7671 0 210563.684 113325.6504 0 0 145479.5545 225969.8755 59231.20138 143753.6597 197625.6264 129291.6769 122322.7728 119167.4684 120824.7251 84771.6998 0 102190.173 47396.56139 50756.04461 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148408.9007 0 0 0 0 0 0 0 0 0 0 43275.84024 0 221633.2807 0 0 0 0 0 0 0 0 153053.5924 0 0 25963.57501 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106603.9306 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 49940.27624 0 0 0 0 0 0 0 60602.8262 0 0 0 0 0 0 0 0 0 0 0 105750.848 0 0 0 0 0 0 0 341390.6389 0 0 0 0 0 0 108924.7356 0 0 0 0 0 0 0 0 114043.3306 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33776.20699 0 0 0 0 0 0 0 0 0 39124.16032 396.2442_225.9 - - - - - 396.2442 225.9 4 396.2457_179.1 0 0 146059.6764 142036.064 92949.42593 98521.61124 1345386.605 281989.3045 348283.8557 547831.3958 415286.3723 362546.4651 799634.5168 766041.8558 688480.1623 441427.8191 292325.3831 831298.256 812275.9449 362260.3584 504491.2302 367612.0143 724678.0711 965889.0237 217145.8391 259357.2622 685879.9173 713345.757 597407.6332 1122983.518 838416.0396 993150.0185 853888.2476 723995.2549 901513.3887 581545.4763 454064.9204 1130495.307 162191.4442 959514.6308 608024.4101 569455.7096 450140.2825 312907.2192 391676.8888 503616.8199 626580.5133 681914.4457 245343.4413 0 195251.3938 207411.8793 132425.4406 136347.492 1317659.433 1249473.279 345400.1739 0 161629.6457 887874.0951 359570.9764 288308.1347 611145.731 633538.5372 515007.7925 659868.8587 915761.9291 1201461.172 668112.4475 440304.8601 664708.6005 439339.328 376147.7162 322269.9292 760961.7134 438269.0919 347601.8577 954752.4158 459208.6064 793547.8582 449327.769 625440.5676 655006.4042 441481.0889 390862.3353 494025.9132 430249.0865 733740.6023 542232.7696 654711.6222 556986.3708 1321666.215 388327.5316 555043.7086 722547.7431 468293.6933 303422.2399 923067.6008 1115247.162 726017.0137 538290.7778 552554.7694 394287.2729 427887.7728 459039.2858 604406.3794 413120.8827 1283647.669 0 416193.8287 384605.7518 227839.0734 299891.1986 472362.1566 435104.967 1506140.234 384500.0312 384384.3604 479541.6231 420829.9888 415051.2168 374708.6436 910337.3873 405629.2295 280804.6885 707720.7133 848568.7688 945927.0932 634604.3338 250172.6576 615849.4962 759635.3411 535119.9885 440915.0405 497884.7722 1026438.526 0 914486.6106 818009.2913 522245.7047 461846.0645 392754.1166 0 246063.8569 0 211011.6933 0 0 178916.3386 0 310529.6859 1114894.36 0 0 559095.1075 0 318105.5613 448347.5802 0 916094.3671 406984.2009 348932.5076 440933.5223 741950.5441 0 1048685.856 0 519626.5012 496601.9749 264881.8604 0 466884.4336 317433.3652 908355.6691 668947.3114 667151.4382 321534.8872 937577.7069 601026.1549 478966.4754 375088.2537 0 978867.1125 886976.0533 764045.7753 308761.3518 172677.2169 236881.1932 213796.5632 0 1153321.304 396.2457_179.1 - - - - - 396.2457 179.1 4 396.2761_276.1 49613454.47 26542817.37 9064000.889 8676417.599 16228128.85 28399549.45 46909568.74 55378268.17 57736664.83 64562575.35 63524322.38 59883389.89 59702129.49 57240047.85 55730289.87 61892794.03 53405453.4 53139606.85 61491751.65 59566700.98 60647675.49 68833175.45 54515018.96 60910150.01 47483714.36 50196533.39 57031563.91 59288327.24 60487816.05 58836435.14 59349609.57 63742906.92 60113118.26 66662951.37 62378771.59 55937947.03 59163545.86 70364397.79 62832447.1 65437283.41 65986092.87 74481874.38 70249350.2 66354396.43 50763575.5 49323387.28 41940586.26 31917408.22 20862612.63 18326585.97 17013886.36 18351944.17 16432938.48 19289221.22 43509645.82 47377662.9 46654501.18 49232907.38 50635721.99 49630412.14 48377878.14 47579732.76 53322788.68 66097310.16 71373895.51 66683162.56 68232743.74 69900690.75 66881004.77 66493661.67 65481823.38 64057044 42689455.28 41834540.05 64809477.13 71703049.58 65163225.54 66918790.08 64996382.05 64226507.6 68752736.31 66510778.49 64815784.45 69100342.24 61536317.7 69350934.84 61634989.11 63909587.96 60420651.07 66991180.91 62311174.48 63645508.31 45351580.16 44487597.65 42675965.66 40437967.85 31999298.04 27080186.72 20351079.59 18991700.27 13554595.49 14531821.98 51114454.99 55658440.26 63519264.78 61591152.1 58987800.08 67673901.42 61901873.31 65935458.2 63256048.38 55159787.07 64554361.8 59011397.02 58854853.17 63382542.8 59757252.48 59210685.92 60074979.42 61802933.81 34430939.74 32962455.73 63025680.3 64300611.02 65653150.52 63798676.89 60305948.75 64834054.78 77602057.07 69057069.07 66383959.22 62010114.16 65820389.61 60368879.49 67727764.65 60336337.51 61314571.87 62710564.47 69371487.63 63768596.43 36924898.04 35486202.85 35677900.44 34480799.6 39090009.27 27399224.71 22669960.65 21447490.38 20112776.96 21588620.56 53923399.24 52712676.54 57254261.46 59070403.95 65836895.6 66587933.04 62602326.27 64622095.28 61411392.72 65900241.7 68117171.16 67673080.6 68733784.63 67688140 63204592.88 66975791.09 64261406.91 39215928.26 39849245.25 65655666.82 59977446.23 54480404.75 47943013.71 58523604.8 66007688.26 71750101.85 60882496.33 52661833.07 56626611.18 56147917.9 59268865.47 55792412.03 61902446.76 66396294.22 66105178.24 37126224.15 39270182.55 36393469.32 34751048.61 35613258.6 36863963.77 396.2761_276.1 - - - - - 396.2761 276.1 4 396.7241_35.6 2185782.911 0 0 0 0 754788.565 877051.9356 869050.827 0 0 1086149.883 503952.466 1245917.928 788083.4407 1144317.252 1837086.838 0 588735.6156 1503239.818 267341.0929 0 1275898.638 0 750341.6647 1715514.499 0 947681.0874 1275028.077 945821.5702 0 794262.3307 907532.2311 1226990.318 1590684.484 0 0 0 570005.0233 361560.3443 777673.7041 605550.3558 919367.2106 1667914.574 1284569.884 1089548.242 1222625.289 0 0 0 0 0 0 553452.3205 605063.3643 0 527549.0692 0 644209.1296 617112.8142 562659.7635 0 0 1072960.29 1929022.349 1030535.419 0 696943.1025 0 1806421.687 741142.8148 912472.6551 869394.1471 676711.6009 575029.4206 1334197.652 0 0 605128.134 0 1228509.145 0 0 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396.7421_24.6 15968677.07 3590247.592 7218116.921 7618662.289 24766712.75 21307160.89 18960664.13 22794235.7 22415080.73 22107554.34 23678121.68 17397572.43 15911295.92 19945821.05 21659229 19287119.57 18733506.73 16218261.68 23758156 16017393.98 19334926.92 25733531.79 14607854.2 20548754.24 23364212.66 19373873.18 16429721.43 19214966.02 23874406.19 20931003.66 22140151.35 21308559.76 18418860.47 19926443.79 25028563.04 19289033.7 19157639.37 23501946.83 17881329.59 18765696.61 25725580.25 19788316.19 23271921.79 24089370.09 20964655.17 19641940.04 7541542.958 7179980.653 3671129.565 4807669.885 7709998.728 7320751.181 16420618.04 16695681.73 24346284.55 22312841.16 21310877.41 19960437.56 26992377.09 21668360.2 20348584.22 19301765.55 22781003.32 22142297.95 23853730.24 17537307.56 25394530.67 17585644.39 19446095.54 19261379.65 21529123.99 27201233.35 15614607.04 12855964.74 22018853.37 24324063.25 18940805.03 18304250.19 16780800.37 17123173.67 24335729.82 22082576.61 18035444.67 22440489.13 20729130.99 24971537.73 19599008.31 22337487.33 19443151.01 22024684.72 21995115.31 22247746.87 16126537.09 16928598.09 6547710.915 6275065.648 3723440.155 4609821.409 7440339.594 7428389 15809389.95 13844728.65 21220464.11 22153411.53 19307507.71 22469213.88 22992170.2 26623145.48 26940165.76 16014306.46 20630275.58 18722745.46 25435045.09 19481417.41 15445428.02 18932444.13 24810749.78 22487710.91 20301886.73 20391958.14 15436402.54 14441775.86 18336455.7 17968092.01 21159521.76 18729871.42 18553671.09 21942536.68 27093119.37 17355724.81 24806382.27 16687604.59 19433358.81 19358337.25 26467013.76 18790195.71 25167324.89 21024077.06 22698887.31 22469447.98 14850422 15623635.28 8124690.837 7327111.03 3888159.577 4906395.651 8832213.539 9155640.781 16349462.1 14455630.92 21629345.5 19999787.83 15018431.63 16737620.57 21375072.73 21706424.75 21213432.14 19448595.42 15118782.56 20224665.51 29062825.08 27891779.08 22918658.16 21228214.76 21689819.14 19106513.54 17644431.01 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124565.5258 169234.3088 61768.46992 330678.2599 124599.3667 364997.8745 132392.6228 124382.1695 168644.2462 162448.2815 212016.6144 254362.0644 0 0 0 0 278254.6764 0 403931.5446 225911.3882 0 0 0 0 0 340130.9517 0 544812.5226 384964.3246 141178.6484 0 0 0 0 396.8177_59.2 - - - - - 396.8177 59.2 4 396.8238_31 0 11021370.37 7251242.174 5564519.625 0 0 2390723.468 2578099.132 616114.6193 0 2386341.2 1477383.663 3926326.911 2379171.826 2335384.566 1514406.129 3052027.704 2231634.342 2479469.159 0 0 1457416.044 0 0 0 0 0 3702475.032 708805.8155 276319.6084 1915107.273 0 1793929.973 1024873.646 2453768.629 0 0 0 0 342979.7661 0 1229510.363 142070.5983 0 0 0 6889919.29 5948655.98 9625432.475 9987832.699 6496213.124 5933626.117 0 797888.21 0 0 1335939.436 1209036.556 2876851.22 1193666.56 0 0 0 0 489405.5972 1386437.057 3768856.94 0 0 0 1768582.716 0 926104.3913 0 1020432.83 858709.0681 2060391.489 2090628.203 2496816.573 0 3514996.528 0 3110835.09 1087285.986 0 2378256.393 2153911.407 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3076311.898 2418025.044 2782621.486 3529651.247 3882501.027 3240405.504 4665041.134 2305502.285 4270880.802 4535454.526 4697927.209 2884977.468 2737992.231 4222697.055 3901153.714 3024186.399 4267286.514 3059807.674 4185395.66 3932193.523 2861929.855 3150990.797 3782604.412 2744156.318 3681983.02 3129816.313 4279364.971 4686714.057 4833728.145 4773277.41 4732212.099 3270095.124 0 0 0 0 0 2773542.001 3114823.124 4917289.597 3211230.189 4181920.814 3263563.437 4133131.861 3744911.022 3647060.729 3758302.346 5455815.452 4177824.738 4617835.92 2706709.195 3687045.011 3323201.596 2340468.965 4442713.83 3162323.965 4238279.589 2779929.301 2895365.576 4048300.988 4472994.985 3130202.449 3177735.527 4147989.306 2866593.526 3969099.124 4380915.735 4245855.951 3686997.355 4332307.594 3261580.109 2298351.846 3154500.445 3306506.126 3908678.847 3699680.848 3362609.334 4451599.329 4486371.825 0 0 0 0 0 0 3149005.326 3274038.986 4442952.954 4056362.647 2688118.892 3691671.086 2830766.325 4152199.547 4976645.459 3299948.561 3155168.264 2820676.385 5389993.013 3291660.457 2581652.313 2663100.613 3927823.254 4297688.518 3087033.366 4931995.163 2955235.869 2959241.566 2888404.982 3967292.148 2573763.239 3249515.11 3698765.094 3607037.818 4014720.686 2940116.355 4088434.305 2896305.604 3353806.484 2864716.802 5238982.203 3525110.511 4000279.907 3310965.722 5415829.881 4055133.908 4354440.584 3989335.025 0 0 0 0 0 0 3208090.468 3330717.799 4842618.871 3362270.85 3147044.199 3758038.472 4388801.099 3560428.802 4175310.515 3506105.174 3250557.131 3260966.464 5845948.139 4596593.017 5043179.372 4292423.546 4111429.366 3890805.652 3306515.328 3101554.757 3292755.274 3741075.126 2652983.729 3154548.632 2379201.045 2512378.393 2814309.767 4480457.387 3963396.363 2725365.341 2942190.908 3268441.669 3618453.898 3256201.516 4144198.146 4131852.64 4444612.509 4090868.62 3157028.268 1466271.061 0 0 3251602.304 396.8363_46.9 - - - - - 396.8363 46.9 4 396.8431_154.9 699077.3028 0 0 0 0 0 313829.7438 123296.6189 84402.99308 221483.0001 0 210898.4663 0 168147.1591 171447.3639 231678.3344 0 96164.99635 0 111120.5036 116357.5399 0 0 0 0 0 131247.2405 199111.0804 120325.6825 123151.3742 0 187939.9271 0 108883.0766 235520.9743 0 337086.9983 0 285513.8361 128955.053 0 0 175960.0567 0 0 126919.5114 0 0 0 0 0 0 452152.3785 351644.3864 141284.5895 196936.4621 207827.3205 191227.5353 246043.6005 96903.62339 389507.4715 154181.9826 45556.10326 252683.6265 179270.379 261003.8455 226429.1648 160794.5958 192308.7517 134807.3613 189372.4232 261970.9355 416493.8707 530532.5451 62556.44945 138209.8921 151832.696 129014.8911 94155.26765 169946.3332 133979.0131 94847.48481 59747.6739 51984.10042 113010.353 144061.1038 136206.7141 122294.1189 131555.8801 136324.943 332257.0845 141621.374 243796.5055 0 0 0 0 0 0 0 247079.7658 520510.9644 113254.696 255210.7729 205846.6594 209432.5676 160820.6725 267236.9372 151578.4417 174683.6732 26055.07059 193002.6261 95209.40276 158258.9146 135171.9962 267037.5665 98819.15248 157465.2327 272875.6379 110640.0721 401378.8578 579725.4411 195995.9506 118354.7157 240435.5735 118982.8889 121405.0527 109518.828 167338.9192 69078.02133 132334.5055 184761.0495 121415.0731 230304.9856 159285.1381 76330.3461 171350.3473 93374.98511 180704.5298 472587.5374 137910.6653 190348.2662 0 0 0 311166.8217 0 0 417053.7621 322928.9558 276664.8696 357772.0249 163560.0609 292252.1901 345723.7116 163165.4585 95134.58996 89473.34069 155183.6095 143262.3402 121166.1942 85082.53132 119938.2784 0 176294.0419 74716.42838 172533.6983 576859.2552 449728.8955 94545.32771 147845.0362 93971.64881 168793.4281 105160.5003 64658.82312 142483.1722 166243.568 241300.1542 276332.4687 100125.4907 226244.5169 66747.25729 110225.8842 114983.2986 297883.5933 179265.7092 144687.8213 202357.3412 0 0 229070.9155 396.8431_154.9 - - - - - 396.8431 154.9 4 396.8597_154.5 63693.7207 0 0 0 0 0 146012.4407 255657.3011 187183.7397 323995.3148 147321.3044 347110.0424 182038.6499 321992.9849 239719.8764 270552.3818 248048.6192 198632.0793 197879.9902 245133.2018 287858.1509 215356.4807 160210.3377 152779.3833 79997.61003 149201.956 186886.9076 213985.8485 227666.4341 93603.55862 175312.4574 252399.0111 52307.00672 246945.6506 178274.3442 0 144311.8043 240199.0115 124968.9605 124111.2073 132850.8823 0 100657.8965 166392.6241 0 152972.41 0 0 0 0 0 0 272207.7702 214615.8141 200247.3581 95480.38785 261813.4702 324601.92 193506.9453 282901.0096 338306.54 218476.1041 177507.2837 70897.61901 160160.2616 81881.75843 186402.6204 0 0 168102.503 259358.6224 144575.0463 233355.1527 84907.57735 79001.96374 196456.3065 126234.4031 90484.71848 206664.7128 71419.20443 344691.5725 190438.4676 184158.7694 73736.23159 116628.9621 72018.39599 172207.7527 96736.85251 83705.09243 276031.6361 225936.1374 185004.0692 242881.1827 0 0 0 0 0 0 0 163953.9307 345962.0005 54623.91056 182873.3721 0 123254.899 0 86010.0621 91831.00531 0 129373.455 0 301244.0177 0 167147.8617 0 167942.0198 196269.4831 0 0 256479.2502 303326.3239 335507.4198 145521.0093 164446.9378 0 175835.6371 265464.4418 0 262540.6032 0 136737.699 129661.6321 141390.4042 0 68937.43144 0 0 329286.6455 0 183424.7616 0 0 0 0 0 0 0 0 391143.9576 285672.1953 87754.81286 225954.7177 0 481639.9072 0 0 0 158279.8636 205573.859 0 0 176705.3841 0 0 0 0 0 379537.2462 0 0 0 0 357439.0905 0 0 141426.8004 0 0 0 0 0 131848.8967 0 0 83197.39492 64822.8833 69983.59077 0 0 0 396.8597_154.5 - - - - - 396.8597 154.5 4 396.8863_122 0 0 0 0 113145.2852 41952.57048 389293.9673 238865.6942 248573.7018 167572.4706 232002.5001 211977.6531 168494.3854 320403.2265 249785.131 279094.51 418236.5874 189101.1502 298099.3661 495467.8972 344029.3649 331464.6835 414484.4565 283263.2739 0 192808.5767 319691.605 282518.8084 527312.3517 291339.874 489258.5433 403849.9725 338437.9661 405595.5739 553999.0709 272177.1839 216119.0471 436573.31 417236.972 439735.1599 427600.4925 0 186976.4734 384288.2877 164662.1211 0 0 0 0 0 0 0 366539.7088 230449.235 488203.0607 542004.2833 411828.6186 612782.8568 389854.7483 410624.0919 556777.2208 365476.6815 308078.7162 80844.42469 121390.9963 317151.8462 354163.6823 276603.8176 320204.771 281236.8742 293315.4926 406279.0532 343584.4082 271463.3702 303642.6904 302872.3761 321752.3612 377654.382 279332.6211 445282.082 129388.1471 260908.219 386895.2391 412090.8946 363552.6767 0 175482.3414 327532.4705 325380.8361 455886.7742 229307.525 121455.1082 119741.248 0 0 0 0 0 0 0 259192.9399 269788.3664 314818.9718 342604.5527 0 297334.5143 352066.1125 445189.8986 513929.8757 410125.692 90627.11671 387731.1378 215696.1161 303939.2187 645082.5719 384302.7049 269949.0204 190632.0216 0 281858.7483 443353.2135 305303.918 294808.0833 141069.3897 0 290328.0028 618154.0992 285526.2702 165669.5828 0 290701.0848 252037.6428 235348.1992 393776.4771 211144.825 352539.9904 256825.9589 298465.2848 239272.3548 0 246082.0908 194411.6917 0 0 0 0 0 0 365343.893 339030.2639 270168.7404 564416.8352 159347.555 234557.146 138003.2303 526967.0885 441758.3383 459060.475 347594.2787 379323.1015 0 177588.1242 242357.2327 0 114175.3453 434416.0526 378572.2762 476595.6813 521817.5225 123612.8745 0 0 0 0 231301.9151 0 0 0 240958.0214 187155.2908 0 0 246537.7932 0 223373.3821 287307.0932 340158.0902 0 0 0 0 396.8863_122 C13034 Bronopol 2M-H Unique NA 396.8863 122 4 396.9354_28.6 0 0 0 0 1222424.173 1355005.424 0 1163413.104 514484.8672 1391737.188 1433463.193 1339512.459 0 544991.8543 599833.8786 3022752.762 3309942.705 973680.4794 1206967.761 802011.0481 1565764.037 1427737.891 0 1940953.085 1403004.526 1114087.578 0 1443559.834 1056417.453 2082432.99 0 0 1999364.786 0 1134436.085 0 1697294.014 1138642.184 0 584579.5088 0 601841.7902 3257471.118 859534.4606 1615016.457 1693465.212 0 0 1723406.128 0 0 0 988947.079 2527216.221 900103.1116 3499672.522 0 2166776.436 0 795189.6727 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 822152.4606 1920057.385 0 0 0 0 0 885718.6735 0 951985.2037 0 0 0 0 979998.6389 884074.846 1040100.586 963204.4771 1097764.416 0 0 0 0 0 0 0 1176131.106 1353262.703 1984648.425 0 0 0 0 0 645875.2872 1224941.489 1100966.635 703857.4995 1256570.055 0 705459.9395 785009.1355 666387.8477 0 562223.048 0 2061265.864 0 951662.8995 2912981.631 2259971.38 0 852354.703 1405390.698 1793325.79 850629.2027 1042277.49 897468.8496 0 0 0 795455.0969 0 2998745.52 754028.9232 2097009.13 0 0 0 0 0 0 0 0 0 1000287.215 0 0 0 0 0 0 1755731.496 2230309.722 949611.6456 773385.2933 825110.4815 826732.1817 1400849.253 592678.0385 636374.2153 1155866.248 0 0 1336992.627 3892660.138 640102.3792 0 2565242.284 1793096.238 0 1665947.24 1325097.55 0 1211579.144 0 971390.7831 0 0 0 0 1298077.244 0 0 0 0 396.9354_28.6 - - - - - 396.9354 28.6 4 396.952_25.5 4785255.164 0 0 0 1376668.768 2696852.897 2379777.605 1949170.457 2454452.94 1870629.98 1755146.07 4997098.812 10541808.11 3016562.805 1310621.644 2626667.179 2072788.099 1415389.981 2459473.871 2292998.903 1678208.749 1445601.291 4817632.824 2277194.745 1424006.502 1754191.474 4128204.882 1657650.026 2417654.735 2182697.091 2487177.726 1584711.739 2283741.261 2759113.867 2261553.525 3831640.494 3449488.614 5171224.015 2086209.837 2802346.303 3506237.717 3631384.839 0 1910441.806 1785705.568 1512358.43 0 0 0 0 0 0 7747739.352 3003108.841 2053208.632 2688542.843 1809560.627 2906138.493 3068514.24 4525057.291 2584570.529 2183713.983 2888410.091 1914002.078 1886517.377 2023695.928 1655816.59 2137229.453 1981326.046 3276226.839 1776304.29 2277553.44 4260565 3916699.626 2155944.151 2331541.395 3266560.579 1852882.867 2046525.273 2067047.72 2071238.094 2438386.713 2188475.541 3886507.458 2349957.572 10182721.26 2033479.702 1483440.509 1689552.916 2016595.147 2884086.733 2152388.681 2797633.879 2864778.456 0 0 0 0 0 726549.7813 2011456.053 3538734.335 2245675.221 2467223.097 8550002.598 1807680.292 2893815.962 4027633.03 2420843.654 2978343.125 4901377.3 1698777.676 1714969.657 1362339.79 1813668.945 1134109.695 2426915.804 2046933.57 1593918.546 2072922.305 3249282.603 3549945.91 2580754.929 2155933.947 3698455.122 1860012.724 2886456.123 1452868.613 4755022.628 6052126.066 2377859.445 1491710.736 3065970.977 1480670.769 7175916.87 1439582.639 1645792.379 2087952.89 1249393.271 2765282.915 1793603.83 2041447.153 0 0 0 0 0 0 0 2403556.435 3046839.806 612631.7762 873075.3926 2560585.985 2246679.122 1864231.694 2520104.696 6299259.957 2360647.676 4903287.115 1405137.536 2967902.465 1527821.728 2159655.69 3238537.179 2788890.654 1327058.621 3571677.672 1825641.13 1884329.745 1559233.894 6425755.839 907556.8275 2933956.992 5295308.346 4237990.984 2103094.5 2165098.728 4104542.456 1565381.816 7482734.314 3231923.679 1990941.856 2482561.292 3952136.098 2348771.009 1041255.871 0 0 0 887767.9447 396.952_25.5 - - - - - 396.952 25.5 4 396.9691_117.3 44088.41979 240426.5129 0 44711.1285 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 67278.57491 208948.8506 171744.946 160843.7684 128314.4638 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132171.0637 145405.463 160350.3179 372048.8508 291016.871 239751.5003 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124102.6771 0 0 0 0 34880.69293 0 0 0 0 0 0 0 0 0 0 0 0 262341.6336 257065.2295 425806.7632 478773.3287 175411.5541 225668.5325 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223553.5389 475140.1521 0 396.9691_117.3 C07870 Bismuth subsalicylate M+Cl Unique InChIKey=ZREIPSZUJIFJNP-UHFFFAOYSA-K 396.9691 117.3 4 397.0144_27.1 1129144.012 2958705.57 1329608.603 3002388.284 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 3800139.994 3853286.909 3334720.719 1691141.172 2125911.612 2355328.264 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 589009.1522 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2612791.149 2401888.545 2026177.139 1500318.284 2792298.945 2474786.223 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2297474.692 3020547.127 1657165.832 1643758.061 3834614.729 4073769.543 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 0 0 0 0 0 0 0 0 0 0 0 1910145.283 2027538.076 1179835.764 1744666.022 397.0144_27.1 - - - - - 397.0144 27.1 4 397.1013_74.6 0 3124283.288 10962078.13 10744423.01 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 7333522.101 8727437.155 3234738.867 2342183.979 9967084.758 9834446.59 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 5657290.806 7271095.198 1778194.927 2276047.931 8866878.644 9156618.818 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 0 0 0 0 0 0 4855579.755 5731980.629 2239303.699 2371365.933 9512344.024 9732121.463 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 5930948.729 7937619.603 2387361.634 0 397.1013_74.6 C06654 4-Amino-anhydrotetracycline;4-Amino-ATC;4-Dedimethyl-6-dehydro-anhydrotetracycline M-H Unique NA 397.1013 74.6 3 397.1052_181 205672.5464 135638.8397 0 0 150261.7526 188773.2343 312782.8767 277060.1353 143281.1989 237623.2989 188289.6508 217233.5208 261123.4495 255604.6195 246071.8198 212465.0398 211640.5262 261651.3047 282117.7069 270305.8593 276929.9689 237529.6472 283644.8923 284641.952 287683.2682 269698.1637 291518.4483 278280.6349 271988.1849 259648.4821 302297.2889 255111.1979 272402.9012 276588.6604 319690.401 142273.355 282092.7331 267963.9986 255009.6 209241.9069 233665.1418 196093.9613 204161.2535 187666.0628 259110.4104 284406.593 231052.3533 213552.535 178473.058 113519.0133 169779.8013 0 209645.1197 220328.7369 242916.6825 219140.4017 206405.4698 273443.5829 234818.5836 212609.5738 258865.7282 220897.3685 0 165730.5238 229529.443 268859.4179 247215.3917 240687.7559 244335.7535 277617.3482 276730.8848 280688.5063 275547.1096 316051.2837 0 198584.8468 231002.7781 279125.7953 204065.5073 113492.1093 237955.8616 205288.9545 205253.8426 201376.705 228341.5638 221352.9123 213376.1094 214309.9968 194216.3696 314388.7087 353706.3716 339230.2048 242382.2508 283030.9768 336426.2626 262997.9976 222708.1434 0 221474.5476 165173.1748 175511.8637 230309.9124 200197.7406 274969.2037 260905.2825 260946.9501 209700.5185 235865.9617 240330.6116 131072.2413 199264.6051 218425.5006 165622.381 212373.0948 268401.8006 150844.9931 265532.2168 252205.5202 247806.2959 244773.6966 277149.0785 277779.5756 287145.6544 272215.1196 249379.4316 293656.0386 287642.0108 188143.7343 237751.2392 401081.3987 242640.2409 257873.0487 279671.4321 314240.2126 282157.2351 324647.2511 188807.8578 153107.4722 84930.45971 200751.847 218488.3676 244087.2773 176164.2911 168739.0466 190832.0274 151260.7205 0 0 155246.305 186932.4832 209535.4267 224119.8026 132638.5494 240899.9191 245926.5916 223235.5875 220068.7742 182610.5361 165822.9609 141433.3015 276796.1642 234091.5833 293968.7038 382988.5909 407355.1525 437140.5691 324876.7728 331674.5221 305299.6494 306778.3938 186458.977 227042.6447 272159.2681 244080.928 234658.4434 233708.7843 350445.3857 232093.8587 212180.3727 225289.1319 254017.3401 249103.0291 240608.3086 263819.2552 148975.4757 270307.5894 146830.5022 175218.7387 185264.8656 187091.5216 205362.7737 397.1052_181 C04425;C06654;C09288 S-Adenosyl-4-methylthio-2-oxobutanoate;4-Amino-anhydrotetracycline;4-Amino-ATC;4-Dedimethyl-6-dehydro-anhydrotetracycline;Acroptilin;Chlorohyssopifolin C M-H;M-H;M-H Multiple NA;NA;NA 397.1052 181 3;3;3 397.1158_19.8 0 0 0 0 302100.9515 197617.3434 0 0 536383.6232 31008.43183 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224384.805 184150.2364 0 0 0 156402.71 0 33165.20356 382891.009 0 293913.5566 176189.1111 0 0 0 0 0 0 0 0 286817.9192 188505.7301 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144628.0542 0 0 149288.131 0 0 0 0 0 0 0 0 0 0 0 0 0 0 83399.52506 0 0 142890.5455 143867.7424 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145680.2649 0 0 75558.6205 0 0 0 0 0 0 0 0 0 0 0 0 240821.341 0 0 0 0 0 0 0 0 245379.4144 0 0 0 0 0 84726.25396 0 0 0 0 0 0 0 0 0 0 0 0 0 245755.3647 0 0 0 0 0 0 62299.12405 0 0 197507.764 81756.13998 0 0 0 0 0 0 0 54051.95688 0 192288.3066 57534.0583 0 0 0 0 0 0 829822.9606 372153.752 92442.13515 0 0 0 0 0 397.1158_19.8 C17097 Caulerpin M-H Unique NA 397.1158 19.8 3 397.1575_50.9 914483.7668 806889.0459 903053.8527 886417.6714 0 0 0 98806.18389 0 0 0 122491.6877 364533.7402 473653.293 164912.4922 0 70822.05102 137670.9723 211070.2902 131543.3149 356813.5905 295808.2084 0 0 0 0 0 895726.7378 251027.8199 0 0 0 178479.0689 498200.778 0 0 238232.5981 1195228.058 0 0 0 219163.9467 0 0 0 0 799479.4185 876387.4453 700821.3574 602969.2218 1190572.551 1027031.666 553369.325 0 0 310790.5217 0 0 0 611724.5683 0 0 0 0 0 0 67814.69247 114425.1864 0 0 0 0 0 0 0 0 0 270098.4434 206818.67 0 0 105655.0505 280272.8715 72835.70618 283444.1493 227542.1919 0 0 141608.6989 0 98860.36077 168527.4102 0 0 944157.2976 1133441.662 505223.3707 616500.8554 1017704.813 1084383.826 0 0 57283.73112 143812.2316 200322.3097 0 0 0 47139.47849 0 0 1160620.668 0 0 0 0 395479.1916 0 0 0 0 0 57625.1638 563363.0533 0 298342.7392 0 0 195291.0913 410183.1931 0 0 591516.851 224187.8593 275029.7895 0 363977.3427 0 0 0 0 519997.676 990336.2649 856668.3448 649657.0759 565278.8253 876786.8333 924964.6693 0 0 149087.4834 0 0 173464.9806 127298.5557 0 0 0 543785.6793 0 0 0 97228.70241 18327.50844 0 0 0 0 0 212620.3561 183567.1721 0 0 0 0 209419.2561 0 0 0 264281.6292 0 0 0 0 0 0 0 886674.7112 928190.4178 707439.3579 1114157.044 397.1575_50.9 - - - - - 397.1575 50.9 4 397.1761_50.1 7433189.19 9709805.855 10180154.39 10194284.23 0 0 308422.7127 1000303.207 675384.9817 230107.6737 961351.258 2981881 6472061.201 9001141.768 1007948.236 1179864.032 1406829.941 1568862.144 3956398.133 1196369.287 9015501.623 322571.0656 0 190729.1043 0 238416.8654 0 9631853.06 1506877.892 93779.75876 395177.8663 176928.3843 2992219.135 3424683.938 421802.8095 3073570.428 2245657.138 0 0 229377.3988 0 2284241.345 993744.91 2572797.435 0 0 10472024.49 10248204.79 10336325.3 9081085.345 14448511.82 13701430.16 833940.1168 831580.4563 1830732.213 5291399.308 1264368.03 758076.4379 1282947.944 7085589.219 1046316.615 955383.5563 1062564.897 706120.4708 0 0 2715833.218 840756.2538 764901.1136 1275764.641 662262.1933 949245.6918 890972.5467 885915.0176 738963.0394 2867961.525 984322.0673 3102217.971 2553884.253 1422363.933 1096995.485 863754.4049 2607204.932 1163676.313 2392023.646 3197606.764 2012733.095 1244481.691 1155711.901 1414702.832 2242669.684 2727315.958 802319.7009 934354.5114 12497782.79 12754545.48 8797571.172 7498851.096 10879976.25 10967960.22 0 0 978236.6178 3274464.242 4245728.385 0 439005.217 188498.963 1488277.032 0 1237394.728 4097381.94 243764.2085 2074913.488 597899.1359 310297.9161 2937094.878 779647.6438 713771.5449 0 0 0 2136624.605 4122150.969 14007638.99 4096763.127 0 2327982.957 2190576.938 8660969.245 890442.0235 1076530.287 8915987.34 1779314.949 3139136.681 376063.7735 1982140.735 1421575.85 2720514.239 24410.4352 0 0 10424880.35 10693389.79 7299562.261 8456238.705 10664714.81 10627215.03 643457.0716 647802.2159 2271220.339 1118589.368 1586824.635 1248436.157 1329829.62 962580.5519 879547.7633 1706128.574 14140949.12 1049352.846 550874.1133 927334.256 1910104.628 1428159.524 517949.7489 2184411.455 1671839.629 625433.9496 604403.4515 3071469.733 8540170.489 942397.9484 912164.2613 1636100.305 1229079.052 2074546.967 590756.3864 662191.5041 2436891.778 2637518.995 1096668.391 1274686.506 617715.5224 843267.7804 0 626447.1331 0 11137451.99 10812371.17 8774717.117 8998190.014 397.1761_50.1 C00735;C01124;C03588;C05469;C05473;C06977;C08021;C08837;C10695;C13444;C15034;C15329;C18410 Cortisol;Hydrocortisone;11beta17alpha21-Trihydroxy-4-pregnene-320-dione;Kendalls compound F;Reichsteins substance M;18-Hydroxycorticosterone;45alpha-Dihydrocortisone;17alpha21-Dihydroxy-5beta-pregnane-31120-trione;5beta-Pregnane-17alpha21-diol-31120-trione;45beta-Dihydrocortisone;11beta21-Dihydroxy-320-oxo-5beta-pregnan-18-al;Enalapril;Remifentanil;Poststerone;Humulone;Estradiol benzoate;17-beta-Estradiol 3-benzoate;16alpha-Hydroxycorticosterone;11beta16alpha21-Trihydroxypregn-4-ene-320-dione;21-Fluoro-11beta17-dihydroxy-6alpha-methylpregna-14-diene-320-dione;Etofenprox M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Na-2H;M+Na-2H;M+Cl;M+Cl;M+Na-2H;M+Cl;M+Na-2H;M+Na-2H Multiple InChIKey=JYGXADMDTFJGBT-CZFMHFDVSA-N;InChIKey=HFSXHZZDNDGLQN-ZVIOFETBSA-N;NA;InChIKey=YCLWEYIBFOLMEM-FNLRALKVSA-N;InChIKey=YWTDWORQGPLRLL-SXWUTGHTSA-N;InChIKey=GBXSMTUPTTWBMN-XIRDDKMYSA-N;InChIKey=ZTVQQQVZCWLTDF-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA 397.1761 50.1 4;4;4;4;4;4;4;4;4;4;4;4;4 397.2028_218.4 4306098.442 4827024.932 2929940.003 2650621.433 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313629.1689 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 891301.9192 0 0 2858291.563 2403149.328 1725166.93 1047755.966 1437857.469 1634786.938 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 5164586.633 5123123.332 2944200.329 2203606.008 2583632.094 2497096.915 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 4887200.338 4702084.938 3661453.665 3194344.54 3122623.875 3033588.421 0 0 0 0 538718.9415 0 0 0 0 0 449754.7197 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329603.9948 0 0 0 5361379.907 5129504.081 4940613.289 1720383.979 397.2028_218.4 C08861 Diginatin;Diginatigenin 3-O-tridigitoxoside M-2H Unique NA 397.2028 218.4 4 397.2035_44 43353484.41 59163365.19 54543221.46 54342281.87 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4295159.722 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 54258211.49 54897091.47 73238497.37 42526350.28 63850190.64 65370538.33 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 52884273.02 55233913.26 33216773.74 50403095.42 57235589.92 58161522.59 0 0 0 2366569.781 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 53807683.07 52225812.04 47937550.3 56616531.93 57864692.29 59170584.37 0 0 0 0 10106185.63 0 0 0 0 0 10118552.12 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 58544701.5 58228921.01 57649644.71 55372255.84 397.2035_44 C08861 Diginatin;Diginatigenin 3-O-tridigitoxoside M-2H Unique NA 397.2035 44 4 397.2202_72.3 2880986.004 3801790.348 3772066.372 5115262.816 359788.5445 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3365943.81 0 0 107799.4997 0 0 2711464.024 0 0 0 0 0 0 0 0 0 0 3060200.596 3028339.19 3194087.198 2722140.117 2789774.907 4585866.574 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 2958452.207 2772261.658 2528165.525 2775980.758 2383585.383 2059948.294 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 3598750.084 4102229.672 2699955.201 3518976.626 3473492.324 3591075.488 0 0 0 0 0 0 0 0 2183303.154 2535058.58 0 0 0 0 673166.5334 0 856487.3076 0 0 0 0 0 0 0 0 0 0 0 0 624941.1941 0 0 0 0 0 0 0 0 0 3863943.471 4247130.72 3687728.273 4119265.382 397.2202_72.3 C16823;C17864 Distigmine;Atractyloside G M-H2O-H;M-H2O-H Multiple NA;NA 397.2202 72.3 4;4 397.224_171.8 417743.9424 1268057.68 544972.3688 0 625874.1916 624496.3706 1053919.68 458120.8169 611741.2878 395863.9464 547416.3732 408259.8716 1674630.112 427589.7962 490875.5692 630258.6446 489261.7229 636390.8404 531335.9321 479344.9827 380315.1531 354332.1491 591477.501 2279483.002 576254.2599 597207.4823 565340.1223 519473.2299 558129.6661 878406.3482 417504.7665 2604453.149 1133410.864 412965.1511 1037938.742 820817.4762 1042067.742 815770.8919 610108.801 463141.1469 309417.497 510727.9526 426557.4806 314816.9378 769068.5906 791346.6004 0 799327.6177 2017802.303 1546693.813 1082082.223 1098920.364 984147.3285 949592.9525 628349.2172 702200.5268 651339.1182 224162.8179 203387.4994 741150.0497 360084.0961 466066.4127 772741.0184 2049192.283 267933.5652 605639.1156 1783410.063 1672260.387 689095.0288 264427.1429 374716.1592 219419.41 853344.0832 853203.7583 740167.35 807724.4486 285130.1728 974141.7358 322980.4838 666204.6309 762358.2493 1626892.061 600356.0947 637121.2262 246136.4262 308845.9363 324808.5349 317151.046 568220.8353 151941.8289 242160.5532 1647012.53 753389.3602 743772.8502 1255477.912 0 0 2522505.633 2295935.64 0 618726.2331 615007.9223 925964.3874 393851.6323 377531.0247 536715.6436 337256.5667 652778.7741 354782.3395 1166158.471 340908.1006 408201.7895 587195.3174 457197.0008 512207.4385 1273577.165 452823.6397 409433.9835 440465.6619 655649.1236 479767.6141 553006.0426 500218.8538 352885.0258 284091.5051 410014.3071 1008542.581 853456.2656 792531.297 677591.7154 363965.2318 800348.4414 672794.9036 529139.6383 631678.3139 986923.2745 1399705.598 1430684.279 616708.6149 591544.2996 415175.2123 436918.0033 1472081.755 1541158.813 0 1290450.47 868354.8827 0 708496.0739 694668.3274 623251.8777 637648.2053 461952.39 829511.4036 539993.0504 453817.8061 758603.3123 832815.7337 651607.9892 722689.6801 495303.0246 443040.4932 1352660.061 2133259.773 1376061.232 680232.1341 820126.5632 638963.491 657113.1327 385730.5672 347728.3676 276742.5241 351567.9161 2992362.984 491587.5971 577728.6303 325426.1892 844670.5516 519707.6244 298856.6834 318128.2198 444802.2183 514691.6134 946658.063 1220598.537 434894.8827 456875.3081 775634.4523 963078.4943 0 401532.5145 397.224_171.8 C16823;C17864 Distigmine;Atractyloside G M-H2O-H;M-H2O-H Multiple NA;NA 397.224 171.8 4;4 397.2575_220.3 4965435.817 541796.6711 1248810.664 1192639.958 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 1124318.856 1234076.577 534998.8528 529368.7411 2015775.375 2116388.379 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 2159741.308 1872351.159 0 0 1603975.451 1929932.562 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2108659.78 2101904.131 0 444007.7908 1485967.551 1561713.601 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 1693840.96 1541394.406 242448.3466 4585090.189 397.2575_220.3 - - - - - 397.2575 220.3 4 397.2701_292.1 531270.0918 0 0 0 0 428486.5886 350312.3447 812158.1714 573812.051 643376.7238 568835.3884 1028112.068 1064766.115 674380.0039 1209081.693 834897.4171 1154274.346 812139.5052 989445.4654 722590.5476 749921.6777 2165566.46 672836.2245 1783082.514 2092705.083 1728298.5 1256798.855 1698617.126 1258449.965 819185.146 730983.5485 1215658.982 1956024.403 1660707.353 1176066.282 1426931.905 1206336.49 2086842.624 1893707.305 1484409.367 3008413.543 2287595.449 2738965.297 1695108.729 1948973.247 2543935.783 1256487.045 1111244.096 0 0 0 0 0 352934.4534 319403.5884 684200.7001 691864.1114 1094522.106 939272.1511 1023379.141 948610.4735 1207298.879 2242499.712 1857753.237 2528070.119 1581443.701 1502167.709 1565013.357 1777578.127 1339130.378 1758838.327 2656358.061 1789250.87 1925005.715 705227.5543 1595289.774 1603506.439 1751164.461 1618779.494 1494343.208 1380865.746 2688521.473 1399724.177 1155486.307 1673384.154 1434755.208 1472544.614 1041505.732 1265979.226 1844159.36 1234849.351 1155793.125 2330593.204 2281473.718 1353691.649 850078.9792 0 171826.1029 433529.1107 509604.6736 418902.1974 380393.8341 774719.5003 736811.0066 613096.7817 802842.1989 983774.2448 971410.3888 1499458.581 1167676.143 2199927.467 1113156.292 1882775.95 1039404.704 826402.8742 1387819.98 1000359.311 1348619.089 1874244.078 1893911.852 1789299.196 1161767.859 1687866.716 2023992.519 1118625.975 1439525.797 1608542.527 1130524.299 1710748.65 887217.9896 1177713.941 1242463.637 3271048.809 2027144.159 1457583.125 1941628.904 1974149.151 996104.4363 2506002.717 2021869.089 2314208.573 2124874.504 1372863.635 1235616.915 245480.5456 328640.6901 592555.0497 445630.4582 387667.5291 382961.4677 761202.6109 669831.1657 975951.9058 937664.7608 1633764.063 1154057.556 1556772.478 1252923.878 1155876.706 974658.4194 1782987.245 1959094.501 1464021.777 1119984.707 1915014.787 1360418.578 1161711.647 1606764.686 1359393.188 1320356.709 1354617.278 2041935.921 1851651.417 1678212.538 2294783.615 2446814.101 1581696.936 2164872.08 2937675.098 1116095.26 1052441.453 1350984.114 1706033.922 1828893.813 1350761.728 2254793.136 2469228.882 827775.6858 1039666.574 533364.631 452787.6467 397.2701_292.1 - - - - - 397.2701 292.1 4 397.2784_276.4 3916653.971 1918078.587 1107720.419 978851.1362 1404698.06 1748899.638 4195693.276 5060059.628 4950832.847 5859095.182 5808352.811 5410110.289 4801202.512 5076080.353 4980278.533 5508648.031 4790092.329 4905573.801 5317155.164 5517598.792 5753180.484 5768700.698 4908601.18 5182006.872 3851823.345 4023467.697 4723935.451 5179988.282 5011056.21 4865733.237 5707999.115 5832318.886 5656053.087 5763435.207 5958836.243 4660164.611 5318908.977 5520387.737 5581919.451 5923557.011 6001413.067 6471080.997 5973877.224 5609195.245 4113442.387 3984901.374 3386390.503 2377116.918 1617541.649 1322282.877 1689480.522 1697749.974 1200501.506 1907274.29 3570204.621 4392124.607 4354619.986 4411035.268 4074867.223 4609386.768 4360420.343 4003830.771 4354036.286 6391664.263 6382735.441 5521554.637 5823096.415 6131696.755 5701574.715 5799483.976 5547419.036 5427034.148 3413952.466 3295148.219 6066546.049 6283357.372 5881880.27 5957332.384 5485686.096 5537695.911 6002482.134 5851541.901 5847213.22 5631960.872 5238425.528 5945860.071 5546857.639 5543604.915 5140114.495 5817343.532 5690191.295 5644231.63 3576825.726 3451180.53 3160383.989 3009731.147 2370406.909 1864951.922 1436138.805 1113720.962 1360547.721 955287.9822 4321106.194 4959516.016 5405820.26 5603651.464 5041890.32 6124329.273 5241170.699 5706058.216 5346497.849 4949344.476 5402479.654 4925469.607 5376073.664 5599799.829 5253258.02 5254964.519 5448049.048 5339612.62 3052877.619 2970000.184 5354051.396 5604113.133 5769297.415 5154311.651 5206179.891 5474287.547 6718583.339 5639195.749 5942312.97 5405686.004 5510661.719 5715584.142 6004696.287 4971590.833 5531271.337 5803368.833 5905605.462 5356596.338 3255867.808 3161670.418 3216057.603 3072098.279 3191658.543 2684002.796 1887596.416 1259630.987 2074064.931 1711823.205 4788767.334 4240534.17 4856430.943 5196920.745 5604730.03 5622396.978 5571746.09 5537395.113 5690988.082 5807641.579 5952889.553 5608065.713 5688613.219 5716223.022 5802362.156 5948524.645 5565204.166 3359740.161 3318845.506 5654975.052 5113956.281 4680414.283 3961344.256 5240145.012 5651272.44 6306537.571 5299466.432 4961823.659 6895726.077 5118090.367 5234119.454 4971650.752 5608224.973 6050668.674 5729464.025 3182368.741 3582936.973 2606594.881 2921253.396 2447238.395 2466913.278 397.2784_276.4 C14603 17beta-Hydroxyestr-4-en-3-one cyclopentanepropionate;19-Nortestosterone cyclopentylpropionate M-H Unique NA 397.2784 276.4 3 397.33_294.5 4563975.2 2366963.54 2570214.099 2563354.877 437952.5221 513182.441 453925.9477 413333.273 442788.9083 264585.1073 236149.0639 0 567855.1301 274187.9905 262835.8341 264718.3463 292535.0598 411878.5425 424387.2082 0 0 369876.3678 424045.2553 480845.1369 454078.5322 571217.4402 272177.28 202403.8946 463315.3486 303342.4075 336621.104 0 538623.4671 503307.2216 307466.2782 475351.0022 495932.482 246744.0193 0 311404.8676 0 143900.6514 180619.0402 0 398554.3667 444732.1819 2843544.303 2533651.565 2002388.848 1539806.159 2949135.298 3140516.427 405888.5835 1077888.713 287069.3097 0 499268.8179 516540.5868 343205.2462 354898.8484 394829.0027 548917.4573 453735.8203 498801.9143 299590.9268 288344.6822 370779.4351 468535.7609 292638.6806 0 324453.361 0 575454.7342 634275.0611 195901.6756 547025.8991 0 118781.7077 178217.976 0 1047793.831 288138.9612 0 150894.9523 561768.9121 261916.1296 326533.5376 304668.2287 0 0 0 354322.4876 441740.2333 509311.277 3145503.573 3283279.964 1414698.468 1461540.847 2677683.688 2609470.35 247593.5122 341945.4611 0 0 285543.8535 0 0 0 0 468664.9883 0 383684.664 375972.4752 0 516579.1159 0 0 578868.2757 170033.1377 0 383930.5442 0 0 0 0 0 588213.2633 0 401571.6863 0 0 120634.2518 0 0 0 0 0 0 580978.2359 98505.02614 607201.3683 395979.4466 2843620.608 2612045.433 1839757.743 984768.0534 1558493.62 1481694.314 373937.2037 338883.3161 0 0 0 0 0 0 0 0 0 0 0 0 1343636.574 299568.0684 0 0 0 548718.2896 567100.2449 0 0 117524.5218 0 0 170628.4749 0 211883.1708 270364.9244 293186.3011 0 0 0 218835.0774 0 0 313041.7419 254691.0321 1675844.859 1645492.481 986338.4718 4636865.554 397.33_294.5 C19438 Lauroyl peroxide;Dilauroyl peroxide M-H Unique NA 397.33 294.5 3 397.7231_35.6 4625636.814 0 0 0 1588070.132 1384335.435 840172.0842 1638418.289 2242183.727 1516296.382 1969390.699 672923.055 2348660.774 1439409.432 1775028.518 2518844.151 2052587.132 1164655.504 3492688.609 306540.7194 2693604.485 2595029.685 722345.9817 1428890.804 2371387.228 3048591.178 1976067.994 2506020.917 1191200.486 542676.0639 1697957.825 2013308.832 2432261.832 2984535.932 2110618.282 1815677.722 345941.84 785902.776 684323.5843 1364500.977 1347928.281 2159367.811 3026944.376 2286875.274 1968692.216 1671161.336 0 0 0 0 0 0 1257171.011 1287825.794 2148714.731 1049676.47 1142733.344 1536493.445 1371656.76 1127627.662 701225.8448 1472642.224 2941472.281 3422956.634 1730628.384 1000147.822 1329275.819 1262720.891 4010725.682 1574445.523 1410785.951 1878423.206 1159994.69 927750.5165 2724027.045 4641052.861 2062359.028 967437.0991 938172.2346 2324036.797 973694.849 710626.7162 2021638.243 2081299.228 2099601.9 1814951.297 1879826.481 1952060.397 1204355.441 1469460.37 983368.6288 2646552.219 2988337.29 2726142.197 0 0 0 0 0 0 979389.399 1009526.785 1666447.183 2831736.115 2094537.913 1369003.492 1348583.654 1436426.073 1780978.268 2097948.072 2980947.779 737915.1812 2284072.073 1886737.984 1330317.033 1695446.999 1325401.834 2035251.001 1693624.391 1237954.389 747774.7842 678619.762 1611719.907 1083152.98 2605013.732 5235091.25 1053961.773 3602386.875 3630423.499 2975350.094 1505969.548 1591374.074 2686933.811 839059.4021 3458830.171 933345.5947 1550386.672 1154910.633 1438204.165 1247977.029 2101566.067 2003842.779 0 0 0 0 0 0 802375.8333 759702.4176 1601419.044 733937.5113 1798181.248 833040.9457 1363599.609 2003353.171 934714.8444 795308.1326 1352633.001 2210780.997 1318857.703 3214316.347 695455.7107 1678375.03 895554.9154 2743787.28 1319574.903 870421.45 780796.2508 1862284.912 3405306.181 1709131.862 1152580.153 2963562.142 1964290.259 1523492.553 2713950.292 1780263.493 1758267.861 2135765.69 1756803.494 1772508.723 2115043.702 4473340.218 2298229.43 2495446.589 2604469.969 0 0 0 4091565.18 397.7231_35.6 - - - - - 397.7231 35.6 4 397.8581_149.8 0 0 0 0 0 0 109184.451 0 0 181661.1609 0 69719.92559 0 92615.50887 119736.9106 0 0 0 0 86690.69794 47941.50843 0 0 57614.99928 0 0 0 56081.49912 107710.0818 0 0 40850.25557 106524.6733 0 33573.24224 0 68743.33497 168826.3949 48661.67893 0 0 80352.71405 95029.83725 87078.39624 0 0 0 0 0 0 0 0 142390.1498 188939.0525 101762.7389 0 176406.2774 34701.99383 0 0 79112.52539 110866.221 0 190442.0415 42560.1141 0 48351.31716 115572.3417 120288.2955 0 0 106641.2665 72027.77829 164536.9087 105187.2791 86029.78206 0 0 0 0 127275.3671 56413.47421 0 153910.6075 63353.67477 0 41623.51151 74792.51767 0 53580.88645 50822.37469 36614.53139 49530.63338 63375.79924 0 0 0 0 0 0 154574.2416 95302.22374 40046.58703 76518.23771 0 0 75498.8147 0 84567.00322 62741.37484 0 96619.88773 0 0 0 59578.98126 0 0 103278.871 79181.83104 66297.40495 94152.0735 0 0 57224.64409 0 157011.5043 0 0 0 0 79562.16623 0 99012.25842 183296.4069 0 0 0 174882.2702 0 0 37253.51347 0 0 0 0 0 0 0 83400.507 0 0 0 0 96208.2185 0 0 0 0 79606.53279 0 0 68027.12591 0 0 0 0 89114.91878 0 67134.13182 0 0 0 0 254115.0883 0 90712.42768 0 0 0 0 0 0 114887.1786 0 0 0 0 0 0 0 397.8581_149.8 - - - - - 397.8581 149.8 4 398.1092_181.4 0 0 0 0 0 0 416117.9106 0 0 1008563.865 0 0 0 0 0 0 0 0 0 0 78387.62352 47218.20913 102908.1601 0 77967.48972 61396.16252 76513.16704 0 0 0 68014.83241 91859.85629 47466.12279 0 69119.50654 0 0 382617.2745 0 223092.122 753490.3896 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 63889.51454 0 0 0 0 0 0 0 63019.0244 0 80366.79046 248198.7119 1148851.355 144119.0964 103377.6817 291203.3484 0 0 0 428041.2636 0 0 0 290167.5586 0 0 0 0 0 0 587171.4448 0 135634.6823 0 0 108203.1131 0 0 0 0 0 0 0 0 574305.6671 19679.98384 0 0 44040.70472 268399.5052 339538.8052 0 0 0 0 0 0 0 0 0 0 485424.9876 0 0 16487.54695 0 0 65732.17322 0 0 0 0 629160.5047 283160.2349 0 0 0 0 112830.2719 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 49278.63205 0 111201.0867 0 59064.08675 42124.1237 0 0 43331.74819 296661.9826 439591.1955 0 0 212594.053 47855.07626 0 94859.08727 110248.9302 0 0 167527.5751 123538.1804 232542.3158 30851.01225 0 121211.5966 652571.5188 0 0 44616.8085 646674.2313 53859.74456 0 677041.2381 110287.2972 0 0 0 0 0 398.1092_181.4 - - - - - 398.1092 181.4 4 398.18_50.7 1549507.595 2182472.021 2138385.415 2137801.166 0 0 0 179892.3352 120956.4658 0 35241.46589 417335.3328 1349796.771 1991629.22 104327.9982 64164.84044 176573.2871 112962.1995 657238.0809 115830.8317 1879370.143 0 0 0 0 0 0 2185675.081 148310.6148 0 0 0 462779.3396 544929.7779 0 416259.4419 290002.7072 0 0 0 0 202586.3414 327751.8021 241433.4788 0 0 2222178.148 2210651.009 2184951.462 1589304.56 2638471.965 2554257.488 0 0 736001.1965 783315.1886 0 0 0 1113524.691 0 0 0 0 0 0 231314.1708 0 0 0 0 0 0 0 0 246104.5783 0 325913.1033 179164.9452 0 0 0 166979.9653 0 199042.14 346437.2973 0 0 0 0 134203.4598 241922.4961 0 0 2340539.962 2382899.095 1454306.631 1627797.539 2330487.856 2466524.955 0 0 320113.7231 549341.5326 718620.5617 0 0 0 263771.0533 0 199398.2061 697655.3252 0 262633.5061 88567.96225 0 457638.9803 163336.6933 192499.8617 0 0 0 376228.6386 766272.6482 3339066.136 662100.3414 0 431932.1269 386534.7268 1899955.818 195982.2991 0 1801968.797 241710.3103 447827.1761 0 343086.2998 291053.8198 385928.1982 0 0 0 2209400.096 2232408.591 1664958.232 1581521.223 2172414.527 2241823.9 0 0 310784.3879 0 178555.7086 0 199084.3129 145785.2157 0 259583.9597 3000254.641 0 0 0 343557.8631 449157.2737 0 291373.8609 279956.7371 0 0 445952.7548 1617522.778 0 268496.0712 288515.8893 0 324094.5488 0 0 397690.3739 403025.0255 202057.85 233971.6672 0 0 0 0 0 2109881.823 2208593.531 1813684.964 1739159.993 398.18_50.7 C14638;C18044 9alpha-Fluoro-11beta16alpha17alpha21-tetrahydroxypregn-4-ene-320-dione;9alpha-Fluoro-16alpha-hydroxyhydrocortisone;3beta-Hydroxypregn-5-en-20-one sulfate;Pregnenolone sulfate M_[+2];M_[+2] Multiple NA;NA 398.18 50.7 2;2 398.2239_69 627694.0508 628614.1599 820629.552 590792.4806 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 673263.0892 0 0 0 0 0 397986.4844 0 0 0 0 0 0 0 0 0 0 754717.3183 436240.0548 545314.7198 426612.3616 929470.202 924905.9331 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 557082.5235 822474.7175 404589.0723 501400.9567 945853.8338 391161.7229 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 444939.4136 401569.3406 525606.7103 543758.2509 485811.5679 496798.7702 0 0 0 0 0 0 0 0 355698.8775 510606.3501 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 462264.961 521839.4487 799546.9532 916998.1416 398.2239_69 C10641;C15128 Aurachin D;1H-5alpha-Androst-2-eno32-bindol-17beta-ol M+Cl;M+Cl Multiple NA;NA 398.2239 69 4;4 398.2272_171.9 0 156558.7997 0 0 116399.3488 100177.6598 188049.8893 77726.85647 115551.057 25417.60623 98130.66259 74069.32135 346316.689 55211.0738 75294.58226 95092.063 93420.6997 92098.56321 81876.33556 0 72833.82396 40184.82642 66588.68732 482610.9806 104851.4242 105965.5675 94883.47638 100648.5374 76904.97181 384843.6454 0 521785.505 213969.8174 61002.24526 198121.9821 163291.2813 174148.7635 149208.2727 103424.2526 74734.24681 57876.11643 63954.50246 71550.25968 0 149621.8854 138151.6986 0 74031.04585 396095.8993 112476.2319 273977.6684 0 170109.9028 169498.5762 80224.71953 94196.9618 83348.43695 0 0 69688.9195 0 0 110328.5185 425310.0001 0 97372.1275 334598.1136 317964.684 79818.17726 8061.95438 38817.93593 0 129548.485 139343.329 137057.9158 124097.4896 0 155162.413 28626.63759 120057.7911 100725.3446 307106.0713 87983.8258 107533.1621 0 4797.258589 19730.87748 0 107184.6253 0 0 284031.5192 124022.3348 87281.20375 268165.2742 423036.6924 243916.4908 316443.9759 225428.6117 236297.7023 171192.9808 104044.9231 136447.9888 0 0 0 0 0 0 146529.6995 0 0 76263.31784 0 0 166873.9302 84059.76438 0 68495.20233 115066.0145 87687.41034 79443.39709 47030.14489 0 565072.0577 0 119088.7034 108132.8688 97089.49449 93015.2368 0 117262.4657 116109.1697 69111.48195 96028.5131 129231.851 176971.8756 176469.8751 73051.72429 75428.66641 0 101740.241 313906.4382 364655.4416 302991.1902 159324.0984 0 185933.5062 63825.61975 83748.70405 67341.01311 82658.9425 0 106251.85 0 0 204662.0956 221157.7566 81856.67861 69562.22191 65108.67824 0 195381.7656 391120.5059 215121.1956 60596.68562 104197.2356 71253.38469 99044.23295 0 0 0 0 539249.7504 186585.0489 55439.82593 0 119154.2352 91524.64084 0 0 35284.13257 66579.54482 135599.7548 200146.0976 48767.15034 0 0 0 228289.4198 0 398.2272_171.9 C08985;C10641;C15128 Thalicoside A;Aurachin D;1H-5alpha-Androst-2-eno32-bindol-17beta-ol M-2H;M+Cl;M+Cl Multiple NA;NA;NA 398.2272 171.9 4;4;4 398.2738_294.5 0 0 0 0 0 0 0 0 0 443735.0817 0 0 0 279544.4355 0 301933.5495 0 0 0 0 663708.0694 483528.3997 400676.5609 233775.8099 275321.4519 202670.0383 182239.3145 303891.0252 181324.5151 0 110725.5322 168042.7004 170175.6066 200703.1128 128706.6298 0 133060.5386 0 693961.8369 125856.1501 157061.1444 174575.5449 211252.2653 210763.6203 313721.9945 296142.0552 0 0 0 0 0 0 0 0 0 0 167636.518 151770.3811 58679.54455 54221.25207 684695.0217 145767.8315 471922.6775 205980.4387 283453.4353 167418.6167 175717.8146 157518.7125 369740.777 422633.5579 184871.6435 402465.4491 357625.5428 94818.39867 575072.5019 138899.9926 153527.8026 123771.049 150421.9193 177897.6172 218824.379 258832.5605 192450.0302 179506.6131 367894.5371 163834.6927 794380.3066 245196.3593 481251.3801 264813.0042 264051.5338 124240.2079 254748.8846 283005.7902 0 355388.8964 0 0 0 0 0 0 5994.566386 21666.9221 98681.61768 74199.91537 315524.4022 19715.81651 365705.7697 97354.56073 332093.351 73039.55112 583369.8114 824140.436 159626.6797 99605.86574 275480.7734 239766.1958 467964.3003 405578.1285 404356.3512 408052.1991 119685.2788 621744.2246 430175.791 289980.3678 658737.7968 164839.927 217222.2484 82528.82845 97956.48538 811810.3261 153806.1674 408392.832 172895.7234 352373.0242 117000.2676 90221.10511 297389.2287 118156.0545 578525.0427 300386.6456 0 0 0 0 0 0 0 0 0 68739.7832 137517.0603 94786.29585 182370.4902 217601.3006 1211999.466 28679.16607 80618.19022 162945.046 279212.4096 457335.2662 243565.1375 151519.5341 403343.7809 118652.9706 161637.0872 288620.9129 354755.648 250633.4959 278469.1684 293228.3358 609122.1048 452218.3364 402643.419 264876.9907 408156.9123 267619.8646 510458.2355 171613.9514 274042.5112 183585.4037 494843.7242 236115.3495 349221.9762 252543.1662 311779.6588 0 409696.2232 0 0 398.2738_294.5 - - - - - 398.2738 294.5 4 398.3249_229.1 0 0 0 0 117485.3222 127043.6996 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 113613.6127 128996.2123 0 0 0 0 0 0 0 0 1295452.175 0 0 6984483.028 0 0 0 1151673.442 0 523131.9469 225669.8198 205163.6412 0 0 0 0 0 0 334628.7422 95125.79227 7615143.043 135674.0156 557800.5824 0 0 0 0 0 0 0 0 0 114004.7796 192930.0586 0 0 0 186387.4428 201138.0547 149127.7143 0 0 0 882891.0342 0 161913.928 387912.846 138939.1853 0 0 0 0 192876.0425 166102.2824 516244.6425 0 0 309737.83 79706.29237 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1132489.447 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252737.2573 0 0 0 0 0 0 0 0 0 497049.8266 0 316245.6243 0 0 0 0 0 0 0 0 2771777.019 0 0 0 0 0 0 0 0 237552.2191 326122.572 0 0 0 0 0 0 398.3249_229.1 C02990 L-Palmitoylcarnitine M-H Unique InChIKey=XOMRRQXKHMYMOC-OAQYLSRUSA-N 398.3249 229.1 3 398.6916_30.8 7215125.983 7784763.433 9530927.443 6955816.832 0 0 7137575.927 9152769.038 1043988.981 2706592.248 5983367.677 4911832.124 5959559.078 6298385.348 7698107.4 6064021.658 8473421.553 6322961.903 6247733.151 5830877.443 2285546.918 4477253.948 6270194.364 7727543.93 4325152.336 0 4678126.729 5930684.38 7276205.309 4655169.188 6881711.092 7959925.892 0 4110600.711 7129399.711 0 3598692.943 6049212.959 7285252.951 7858813.12 7481700.166 2024509.743 3729534.893 3245084.534 1400591.98 0 6192946.406 5640851.535 9242431.392 9747275.269 11795349.31 9443033.166 4626252.343 4879883.908 5185620.445 7774778.591 8842086.356 8192289.613 6791927.72 4775321.771 7142764.529 5310973.522 4808867.584 5382451.149 5751864.569 5525996.211 5907918.956 6640668.287 6157340.086 5741699.31 6933882.455 6606330.836 5882491.354 4482204.906 5840632.726 3909490.891 7204341.306 5148102.341 3430789.127 5808634.759 6837288.17 5380530.136 0 6596747.628 5767249.95 4341001.09 5385071.963 5473940.242 5947985.25 5702105.073 5471580.312 6487926.052 2519390.853 1666271.658 9251802.626 9802969.846 10413290.81 12893096.07 10013972.69 7423019.5 5625067.584 5271619.745 5966861.608 5808062.522 4609357.396 6573552.163 4246349.331 6659740.488 4186030.048 0 6562816.837 6472742.337 2969312.31 4224921.728 6321725.353 6743404.398 4969348.672 8133142.839 6300973.08 6649043.503 5321731.051 5199116.27 4062631.979 6499601.504 4640345.897 4266086.256 6889311.339 6542494.38 4629454.182 4208391.612 6805439.248 7604847.745 4519467.199 5290231.007 4058423.946 5931623.706 7862838.623 5843805.575 4250010.172 6200050.25 1225922.555 3499524.427 10499792.61 9371674.95 9991749.349 10598439.85 8595340.475 10650521.36 6577822.352 6134815.667 6373451.008 5781272.111 7254830.713 6472493.77 4961229.793 6170877.476 6365846.328 3439050.466 5877106.927 4657767.665 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8408612.997 8939439.487 8050068.593 12308828.95 8638582.348 7186023.673 8728358.142 10476407.16 9774453.153 9145328.997 10231454.98 7927679.397 7209662.418 10632131.02 9236898.008 7633167.877 9107669.104 8357312.265 10971868.86 11055888.98 7457895.148 12177761.63 8629892.143 9011885.137 10095608.48 12657904.61 9323120.1 11217594.52 10525435.4 10975815.34 12349093.33 8654473.476 10269563.76 2937093.472 0 1785547.801 0 3400753.609 3772544.95 8040062.153 7435297.542 9750247.222 8305215.085 8586904.257 10184271.93 10219161.34 9245184.389 10887256.92 8177826.452 8233346.019 9658733.637 13936720.06 12488991.06 11275997.02 10015847.3 10620045.43 9340064.447 8021932.548 7366637.307 7445674.312 9896951.83 7949336.412 9701581.781 8182337.306 10714165.64 10908863.86 10477424.42 12139576.09 8794442.967 12426422.34 8603509.74 10425548.67 10017787.63 10657846.81 11874653.73 11679192.34 10811119.72 9824973.74 3535908.706 3840779.587 2018236.603 8672399.808 398.7389_23.1 - - - - - 398.7389 23.1 4 398.8209_29.5 0 7742020.443 4354874.596 3924105.094 0 0 0 0 0 0 0 0 2822592.12 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 3479594.599 3513152.141 5966534.552 7440042.883 4918246.304 6460257.724 0 1212740.959 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2539787.262 0 0 0 0 0 2523906.701 2982929.291 0 0 0 0 0 0 0 0 7153947.514 5134341.589 7127699.111 6825445.451 4929437.359 5214465.756 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5218849.583 5453952.733 6758232.823 7693216.196 4428930.636 4385778.212 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 4477520.803 4734035.165 7466664.324 0 398.8209_29.5 C18965 Bromofos M+Cl Unique NA 398.8209 29.5 4 398.8321_48.4 995581.2702 0 0 0 1218898.059 1657604.204 1347775.558 1195932.325 914498.4961 1401691.563 1537498.571 1256789.031 690191.6628 1452508.955 1205877.991 1014065.025 946598.3552 1062552.404 1261533.112 1415379.959 782891.495 1066313.178 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227205.1815 483608.8438 0 340491.9568 306468.344 232559.7856 229740.4967 136521.0758 0 216178.0461 265572.5134 194164.1593 220808.4398 76228.72757 150342.1637 211509.8407 152850.5991 201690.3657 0 350775.8473 175657.5034 174645.075 146475.9786 209664.9112 207142.0713 292517.1014 202609.8081 128568.0084 177718.1141 327878.9151 0 66013.38688 192078.3408 0 0 0 238100.1899 97116.5014 258878.0095 381734.4353 246856.3729 226389.7263 399541.0443 372736.4923 251304.5545 278136.8717 301742.6743 255454.43 189584.2995 243309.2046 96777.22471 202087.086 526534.8174 498115.823 312402.4636 169589.322 281320.7228 373370.0119 275735.5241 473600.2035 299349.7916 223617.6122 198562.9424 311906.4154 248773.8619 237493.4196 239115.4805 198731.9036 134022.4922 185779.7956 273160.4749 205454.1194 143818.1757 233877.177 340950.4645 304183.2994 242761.012 247798.0181 318811.4749 148436.3342 25257.39237 0 164858.0712 0 0 78248.16332 0 333082.7997 282517.4648 258264.1138 266658.6991 503177.1118 341167.7487 251342.1709 229450.358 453834.99 293485.6217 400111.5887 329042.943 241717.6413 0 477326.2168 73609.78847 340265.0166 372615.2832 256906.6501 217247.3953 255693.1599 282370.4997 297443.9559 316361.3154 165932.6506 0 274608.6496 295673.4568 0 340455.7347 0 270021.3198 147908.3003 198776.9143 0 205137.1739 264781.6222 147055.3045 255727.9379 100638.6478 241211.3036 231584.5302 203511.5831 0 0 205730.9656 0 0 452732.5996 315124.6875 208221.9348 280668.0712 269078.9287 373092.3452 269071.763 282050.1516 300132.2952 0 0 168315.5955 281250.0587 122998.2727 331968.5122 0 219043.0061 233953.217 307049.8628 210989.9023 272736.56 209528.9995 418055.1908 154375.6623 221608.5432 0 0 172869.3846 0 213222.6832 290725.5498 0 204125.6295 197001.6008 255741.1365 176509.7736 180779.3988 598898.348 450062.2645 0 176937.0272 0 0 398.8654_125.4 C14513;C19072 Tetrachlorvinphos;2-Chloro-1-(245-trichlorophenyl)vinyl dimethyl phosphate;Erbon M+Cl;M+Cl Multiple NA;NA 398.8654 125.4 4;4 398.873_24.5 5508140.68 8562553.121 4596528.196 4015208.207 8789203.964 7650462.435 2567427.651 15988981.7 5324892.772 8344055.767 17003529.6 12656461.62 5855868.292 9179835.75 13614802 23736430 26484481.29 14500558 17647625.76 11471325.54 18911404.73 11499215.02 5727576.097 7961042.337 9094825.673 8675111.109 4105239.099 15758512.82 11757937.1 4663299.192 5031047.445 6150358.181 14412792.24 12649165.54 8062195.246 4069367.863 13599192.09 9513830.206 4363074.662 4208138.461 5864456.022 9539153.777 20121717 12482625.01 8462043.826 8071800.738 2798595.804 4396237.663 12270134.29 13684848.83 2351131.353 1929173.194 4180673.562 4480084.992 13797520.46 27193706.94 16238055.65 8513128.734 7626930.899 16359945.59 12938257.08 6879969.379 14169028.51 8270181.006 9200112.256 7178049.276 9221063.788 13503195.59 8894716.162 6562421.674 7484327.85 8515654.075 4370743.063 4454326.401 6126201.474 18725670.75 13021301.67 6597433.289 9748230.973 7306076.063 5734836.742 8117898.448 13336333.87 8913543.376 14778153.53 7712582.424 8383330.62 5930162.933 7718916.029 13284592.74 11427220.86 25460617.82 10827122.02 11427716.79 1699618.915 4045976.38 7175012.386 7449777.281 3690256.556 3299748.91 5229933.416 5237038.064 12495477.24 7531312.298 10793832.18 5875366.879 6856509.083 6509493.178 8534005.381 8519938.615 19416158.61 15793399.66 7382479.96 17916131.24 6410577.716 12021417.07 13500306.95 9653760.138 7911432.648 10166291.69 5018293.173 5219982.649 8564660.265 11080396.13 31996170.66 19430605.63 5387928.402 10362984.22 15952514.11 26348686.23 11540112.62 12033585.72 11522121.82 5967136.67 9607061.22 8690237.682 10177857.62 7741018.137 10234330.33 6005342.987 8069733.467 7504348.191 4609066.567 4798154.806 8626853.873 7711271.407 5228289.841 5050767.282 4835275.523 4380535.153 12382403.45 4651437.201 4439663.355 4899987.954 8214561.676 8304473.485 4728088.991 13846216.78 22280176.34 9897153.006 9445745.1 16148046.87 11597591.07 13187389.31 10833441.33 11090598.98 16946656.37 4268717.404 4342078.493 11943229.64 29331922.57 7641577.226 7178139.59 20097108.59 17638103.64 7985967.705 17138518.28 10440515.33 5870377.289 16028715.93 7395680.463 10392118.45 10417363.7 7983795.014 7219028.417 7620816.339 7665680.845 4191261.853 3708735.21 5784492.163 11508578.19 398.873_24.5 C17084 66-Dibromoindigotin;66-Dibromoindigo;Tyrian purple M-H2O-H Unique NA 398.873 24.5 4 398.9009_82.8 0 0 0 0 191008.8223 155651.8802 133182.9365 128474.9705 192161.3371 353153.8667 478866.1636 401215.876 545266.052 422672.2556 333679.7517 106119.8612 367836.3967 116637.1295 403202.5908 174501.7799 306375.4224 220629.5412 183783.0313 226600.4601 456048.69 556792.3709 151259.8866 292111.9248 79505.9165 151371.3787 146678.1689 183243.1377 211961.4964 323821.8329 371142.7474 193185.8467 255298.9095 351240.465 294864.5625 189460.4636 166464.5089 194113.6205 193982.9218 320708.4854 249958.2959 286680.8995 0 0 0 328833.0623 78089.2689 38482.29053 349850.8406 302157.8351 325551.4254 195642.049 286569.7301 156107.1848 313709.3025 498861.2521 299348.0187 262188.9665 235343.1276 554058.0944 494906.4026 376683.0481 275667.2907 289013.6987 276741.9685 228592.9725 321848.9756 154519.7925 262008.2412 157385.0137 295603.7955 213229.5648 197393.4572 169735.0142 124080.9944 156738.624 322703.3533 175104.0061 247864.6192 191982.6919 176838.7049 151000.7063 242508.3793 296304.7105 331522.8348 297223.2874 236182.115 186318.6473 166246.2688 331086.6317 343968.6945 20352.81872 120333.4732 11478.80322 0 0 282155.573 320079.7775 693635.6467 340191.9757 264301.3523 250023.0807 170283.0965 314585.5293 386848.6628 207880.3851 127061.4804 239988.3342 108789.043 116279.147 323958.0993 184867.6676 247950.1592 168904.7485 249013.8629 247848.0593 188156.4609 297026.3182 333088.6731 220080.8266 286004.4429 255268.4606 350383.3081 347908.3684 338538.7435 439277.9184 155390.7532 357580.3659 246638.0779 345891.8963 389664.2626 273880.0855 248281.002 379477.348 298076.7686 304490.8973 340129.6359 317674.0498 0 0 85918.43072 120448.9904 0 0 280177.4198 244382.593 360829.4432 241564.5962 219878.684 234527.4372 229450.2124 244391.079 226778.4354 160126.6409 331290.7392 238112.1094 224450.9932 148188.8306 142315.556 212505.0234 163300.0696 233831.9135 249440.5612 231186.5737 263638.2522 361517.7864 329572.329 310684.1779 367425.9841 450484.4345 417628.693 274073.0655 277568.3085 383533.6725 731915.3076 373690.9193 277439.0606 314315.5229 278164.6115 345359.5086 335753.3835 329074.5938 396412.4469 0 83866.43655 0 385036.3431 398.9009_82.8 - - - - - 398.9009 82.8 4 398.9343_64.3 10028094.68 4873658.522 6037449.998 5997016.713 0 0 0 0 0 0 0 1200834.081 0 0 3447477.72 0 5626571.235 0 0 0 0 4745017.837 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2085660.574 0 0 0 0 0 1319611.749 814997.8218 3829715.893 1243223.421 5402375.38 5664210.235 4710120.646 1314157.246 6234575.329 6095679.823 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 0 0 0 6175185.025 6465865.842 1425248.226 3091224.574 6888756.385 7176592.932 0 0 0 0 0 0 0 0 0 0 3155961.464 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1059492.193 0 6227852.107 0 0 0 0 0 0 0 0 0 0 6764788.098 6206545.334 3283522.096 3332857.333 5993880.603 6014051.12 0 0 4358831.247 0 0 0 0 0 0 615737.2386 0 0 0 0 0 2560067.331 0 0 0 0 0 0 804064.6812 0 0 1998046.312 4869585.201 0 0 0 0 0 0 0 0 0 2708667.183 0 0 5761474.104 5890480.94 3367186.608 10170880.69 398.9343_64.3 - - - - - 398.9343 64.3 4 398.945_33.1 0 0 0 0 0 0 0 0 0 0 0 0 0 417323.6258 0 299311.3018 0 0 32413.09865 0 0 0 399074.3946 0 0 0 359796.6734 875537.3326 325484.8539 0 0 0 0 0 0 410625.8029 0 386423.4693 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 692820.9038 0 163794.7094 0 0 0 0 645337.0771 542219.2089 0 0 0 0 0 0 0 0 0 0 0 386875.2856 0 0 417982.1915 268848.2878 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 625034.2302 0 0 0 0 0 599353.0322 0 0 0 0 0 446162.2807 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 426986.2258 0 0 0 0 0 0 332391.7369 0 0 579355.6396 0 0 0 0 0 0 0 297312.5646 0 0 0 203703.803 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.945_33.1 - - - - - 398.945 33.1 4 398.9489_30.8 10641848.64 2898566.633 4823261.576 4955375.327 13186089.18 12148408.49 12239713.89 8172972.691 8550545.608 8741736.267 5735290.011 7202619.587 9328403.829 7955142.71 7282124.777 4728751.246 4233603.027 5968015.591 5190766.693 7864141.405 9778577.136 7371770.796 8973518.48 10130503.16 8046409.881 8597802.342 8388958.444 6988373.656 7945979.194 11529310.76 7558804.596 7294298.678 6385456.92 7172003.408 8458673.679 8806654.798 7682117.686 10750188.25 7277602.211 7753871.699 9814934.241 7267150.446 7059668.395 7112432.994 8601387.532 9711277.796 5848735.27 5439241.093 3903490.522 2193142.762 3812167.66 4155011.547 8275358.73 8514078.363 12444317.45 8594929.515 9061500.69 6654318.991 7782310.042 8782198.579 8669097.356 9234372.265 10971724.13 8152582.955 7601084.418 8416868.986 7358597.69 9641553.62 7369646.128 10331360.53 8579557.069 7997035.184 8536657.849 8899715.065 7967752.187 5993858.563 6896394.888 8651756.96 9284684.121 9352335.652 7605154.496 7264116.247 8765193.989 10043125.45 6298925.455 14229382.37 7413130.034 8431681.273 7674631.142 7275252.334 8702381.177 5085254.993 7662661.129 9028412.365 5909355.378 3180544.41 1450687.78 1535983.829 3180044.089 3101310.143 9001978.576 9033738.278 7024519.262 7434945.749 10360602.33 9242660.101 8122207.211 7346916.977 6416995.939 10360062.5 7911652.177 10043416.95 7103539.552 8440221.65 7635777.342 6627011.504 8636324.404 6298019.556 7905525.557 11147779.66 11424946.83 9675743.925 9564794.942 9881163.17 7356123.337 6025522 9056548.717 7603076.639 6701148.408 5955153.074 10358808.07 7180029.321 8666090.887 8626758.398 8654086.438 9131471.715 7834963.808 9095721.965 10725220.53 8236675.38 10411314.22 9076589.954 3687027.581 3951136.286 4169020.732 2197751.491 3422731.715 3293097.048 9067110.899 8896758.698 9585508.851 8673386.624 7762695.607 8788416.968 9187865.034 8193812.442 9390146.888 9207507.674 8193076.809 9141075.397 9558191.182 9231304.617 6827985.077 8798978.1 8690813.311 7017871.594 6091869.878 9677745.386 10668750.61 6029544.186 5000907.464 9982474.506 8441003.75 7522133.35 8590975.241 8241802.009 8781204.147 10412705.59 8442125.485 5973936.713 13465767.6 8523854.354 8125158.639 10399974.83 9718038.329 8813960.341 9249506.992 4378857.788 4484632.816 2080565.452 6263138.485 398.9489_30.8 - - - - - 398.9489 30.8 4 399.0587_157.1 269848.2444 0 0 0 0 0 0 203076.4327 0 72729.81688 0 0 166549.8615 129039.6755 0 52087.42632 69105.85717 0 206528.9617 0 63422.64927 0 82444.31116 59393.05251 0 0 0 116148.709 0 0 0 115305.2023 0 0 0 0 0 0 0 0 0 0 94871.154 257499.9036 0 0 0 0 0 158802.2876 0 56875.50177 0 0 196549.6047 168528.8237 161645.3178 112385.8537 104791.9376 0 0 76591.67858 147207.9031 0 0 0 0 155835.901 0 0 208753.5473 0 0 0 0 0 55839.89198 0 0 215458.4087 0 0 0 0 0 0 0 0 169295.6333 0 0 0 0 0 29800.86937 0 120856.8779 0 0 23801.89965 0 0 0 0 0 0 0 0 0 73410.11457 0 0 0 0 0 278610.1998 0 0 0 0 0 0 294489.1538 289180.6738 173679.0443 204591.1122 0 158080.0159 157037.6216 0 0 0 93150.92959 0 0 0 0 43984.58272 62655.21304 95203.88543 0 0 0 0 0 0 0 0 0 0 140457.8679 122414.1732 147978.6779 0 65316.53847 0 0 0 217689.8278 0 183049.697 0 0 0 0 216474.7886 0 0 0 0 0 290827.0332 94393.93411 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399.0587_157.1 C01036;C01061;C03998;C04642;C04783;C05592;C06318;C18314 4-Maleylacetoacetate;4-Maleylacetoacetic acid;4-Fumarylacetoacetate;4-Fumarylacetoacetic acid;Fumarylacetoacetate;7-Methylguanosine 5-phosphate;N7-Methyl-GMP;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 2M-H;2M-H;M+Na-2H;2M-H;2M-H;2M-H;2M-H;2M-H Multiple InChIKey=GACSIVHAIFQKTC-UPHRSURJSA-N;InChIKey=GACSIVHAIFQKTC-OWOJBTEDSA-N;InChIKey=AOKQNZVJJXPUQA-YPLCUDRINA-O;NA;NA;NA;NA;NA 399.0587 157.1 4;4;4;4;4;4;4;4 399.1523_55.3 0 0 0 0 3168838.385 2442137.541 449902.3479 386894.1992 120783.0241 372460.5747 1079731.992 590768.906 419895.2348 1519374.878 523645.0377 984533.9065 791165.9871 274640.0359 354806.3689 765788.1346 621460.923 260587.461 3360482.273 294605.9977 4039452.267 2215992.234 523667.7584 311958.5393 1118894.425 705502.9033 320770.3126 275162.3367 439362.7115 368188.8219 324759.0156 432552.5438 220547.5458 436185.3814 432091.5613 798334.21 328289.7473 639325.6369 1165501.561 1116909.791 3635674.584 3485079.215 0 0 0 0 3381475.148 2808869.792 1593473.095 1655873.973 357951.0083 503399.2637 721240.0569 420909.5602 528955.9744 424638.2726 484026.0919 1227263.794 1463780.666 497779.8185 1346855.289 452070.6438 0 555139.3008 274719.4141 705553.0323 421107.7326 612040.1953 1006214.979 1461180.141 550229.9271 383552.3775 428804.6392 255972.2997 944965.7347 367556.2318 626852.3303 627175.5468 407448.0681 517719.0379 287866.0631 0 229353.8312 280854.9449 546521.8692 652800.3618 301018.2946 452180.6155 3045316.886 2222040.957 3766451.939 3590113.343 982873.6135 0 3295099.803 1821555.184 1896309.698 2421339.732 1002420.2 0 0 553223.4849 483165.9677 583943.9818 696030.5305 975504.0011 522450.3739 222454.3938 973872.097 543999.5089 504597.6995 650988.1509 358257.2532 487332.9107 385317.8149 1230794.592 2617669.145 2147715.548 389912.1924 293714.8587 399328.7966 569128.571 1434710.424 706573.3355 547085.473 552122.9388 878635.9474 662079.2722 624456.7731 307739.1026 1194112.623 405245.9165 490540.6262 254056.7191 1443517.836 545711.4211 3983795.513 1149580.295 121792.2609 908087.6205 378405.5944 1219388.143 0 0 753507.8505 0 416680.2095 0 151164.1494 514392.3136 1502050.661 439183.8539 1511548.191 786459.7874 1173546.53 476266.5112 2468411.141 1680089.758 1395290.909 0 824960.8912 1062473.218 450670.4801 2335459.205 1261151.962 0 787727.3917 417188.0691 1260405.209 1469525.028 2513134.067 1248516.818 1846255.379 308956.2209 976402.1907 1971047.398 2328583.973 954223.8074 325311.1787 783530.9937 609405.6164 2755918.414 2247962.514 0 0 0 380000.7606 399.1523_55.3 - - - - - 399.1523 55.3 4 399.1609_183.4 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 207457.6975 0 0 0 0 0 0 507156.0903 690854.7771 0 0 0 106963.0256 0 0 0 0 0 0 0 0 0 0 0 164437.5426 0 0 0 189176.8005 0 209787.714 0 0 783029.1901 0 0 0 170246.1374 327808.1225 0 0 0 0 0 201643.5949 0 232677.2746 219004.2074 0 0 222080.3216 0 0 0 0 0 0 167904.9573 0 0 203769.0372 241160.7211 175152.2305 543550.414 274498.7932 0 228098.3995 0 0 0 230293.6572 1073575.148 0 0 183706.6077 0 524865.8534 268048.397 278233.9618 230585.948 210125.5927 0 215910.8992 0 240662.2884 260251.9248 232770.4371 313999.5859 277422.2139 314795.4373 343247.1253 280295.8939 267357.1549 248294.6675 374470.9607 356572.5086 333549.2246 0 243855.9499 0 0 0 0 0 0 0 267462.8961 0 189013.9827 0 138307.3642 262379.05 244501.2095 286414.5937 165766.8571 268698.9194 160733.7704 246228.346 248674.0241 269161.0273 258494.3113 252000.4099 299826.9293 282556.2234 299669.3776 0 0 271225.6806 277911.4128 412259.5609 321956.0307 300964.0707 433329.9671 251363.6107 239916.3872 695186.2752 302634.515 0 318120.7329 360514.6829 309313.6551 0 573733.6403 0 0 0 0 0 399.1609_183.4 C06095;C08732;C09155;C09178;C09414;C09535;C11859;C14484;C14618;C15361;C17642 Gibberellin A44 diacid;Gibberellin A44 open lactone;Albafuran A;4-((2E)-37-Dimethyl-26-octadienyl)-5-(6-hydroxy-2-benzofuranyl)-13-benzenediol;Phorbol;Resiniferonol;Eriolangin;Pycnolide;Gibberellin A37 open lactone;9-Fluoroprednisolone;Isoflupredone;6alpha-Fluoroprednisolone;Fluprednisolone;6alpha-Fluoro-11beta17alpha21-trihydroxypregna-14-diene-320-dione;Descinolone;9-Fluoro-11beta16alpha17-trihydroxypregna-14-diene-320-dione;Cinncassiol C2 M+Cl;M+Na-2H;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Na-2H;M+Na-2H;M+Na-2H;M+Cl Multiple NA;InChIKey=KGOOVUKZICPAIZ-FRKPEAEDSA-N;NA;NA;NA;NA;InChIKey=QYXZQZMPZUEEML-UHFFFAOYSA-N;NA;NA;NA;InChIKey=GUZTTZMSRBAQKX-UHFFFAOYNA-N 399.1609 183.4 4;4;4;4;4;4;4;4;4;4;4 399.1735_50.2 0 2881421.418 3184701.352 3102585.364 0 0 0 137784.9165 0 0 0 634122.2385 1858677.776 2636307.128 92533.50035 0 179342.4795 319334.3732 1058137.476 71572.79395 2619852.761 0 0 0 0 0 0 2823552.222 0 0 0 0 685024.001 655990.1295 0 971081.6096 393854.806 0 0 0 0 407049.012 0 386847.4189 0 0 3008168.02 3236416.82 3228365.462 2740649.9 3981126.238 3989349.605 0 0 426513.3751 1432374.986 0 0 341055.2096 1942077.855 0 0 0 0 0 0 627013.7097 0 0 0 0 0 0 0 0 767369.918 371398.5123 679995.393 771715.9322 390862.8742 0 0 720752.4091 0 765830.7189 827999.8722 545023.8063 345729.9731 0 0 677058.4514 672496.1322 0 0 3595552.923 3843326.549 2435623.769 2450800.437 3389356.441 3436446.508 0 0 0 871834.5346 1104183.995 0 0 0 416254.2745 0 371360.0767 1947024.395 0 492330.3632 0 0 804310.4817 220237.3996 0 0 0 0 605041.1038 1074446.198 4649225.105 1102871.182 0 707041.848 0 2768379.76 0 218592.1941 2703068.335 522904.9288 868141.9003 0 687387.9672 494318.7355 699081.1764 0 0 0 3299090.804 3148517.194 2449691.13 2397378.324 3047796.762 3125634.653 0 177941.6811 561127.3603 231676.8213 376139.1485 373572.9268 0 0 0 455907.5093 4073362.463 0 0 0 0 0 0 476151.5517 373519.6499 0 0 832108.9999 2417313.717 0 0 382673.7573 0 450128.1531 0 0 605105.5305 700596.8357 0 0 0 0 0 0 0 3081506.176 3172504.659 2556726.344 2679517.462 399.1735_50.2 C15172;C15380;C16362 6alpha-Fluoro-11beta17-dihydroxypregn-4-ene-320-dione;6alpha-Fluoro-11beta17-dihydroxyprogesterone;9-Fluoro-11beta16alpha-dihydroxypregn-4-ene-320-dione;368-Trimethylallantoin M+Cl;M+Cl;2M-H Multiple NA;NA;NA 399.1735 50.2 4;4;4 399.1923_51.3 0 0 0 0 0 0 0 0 0 0 0 890226.9709 2018114.402 1891824.849 50564.37423 0 311887.7277 0 1000170.217 0 1676654.117 0 0 0 0 0 0 1214551.355 0 0 0 0 0 155292.5625 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 412157.2476 460327.2108 0 0 338184.0535 928798.9545 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 2069184.534 0 332475.8631 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1000760.464 543413.8661 0 0 0 0 0 0 1547476.498 0 325362.4521 157190.9528 0 309078.8413 1020180.663 0 0 0 0 0 711949.0749 2656314.665 1902631.347 0 963177.9802 191748.3835 870429.5316 0 249795.6607 3050760.192 0 1269001.433 0 618867.0536 284109.0427 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2442536.549 0 0 0 0 0 0 891424.9515 0 0 0 0 769069.0525 0 0 925016.0091 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399.1923_51.3 C04318 11-O-Demethyl-17-O-deacetylvindoline M-H Unique NA 399.1923 51.3 3 399.1994_44 0 2541683.058 1912563.169 1917963.195 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 0 0 0 0 0 2022880.968 2217879.092 2635558.747 2138183.486 2474519.876 2460341.927 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2244212.761 2337377.532 1903688.314 2153915.02 2014473.305 1991987.36 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 2276808.439 1949608.134 1879248.885 2068755.29 1852775.782 2033919.335 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 1998150.186 2284104.376 2266481.707 2098261.445 399.1994_44 C17648 Cinncassiol B M-H Unique NA 399.1994 44 3 399.2104_44.6 0 805815.7549 694743.9581 638824.398 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 0 0 0 0 0 0 0 0 0 792900.2908 0 999668.0258 789239.6322 973138.4351 951613.7116 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 876450.2299 899427.4008 510410.4551 612589.1088 744272.9282 777053.7981 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 984326.867 608892.5823 466738.4354 778777.0918 888271.1832 921483.2639 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 789991.1623 831502.3358 788943.5133 0 399.2104_44.6 C07619 Quinestrol M+Cl Unique InChIKey=PWZUUYSISTUNDW-VAFBSOEGSA-N 399.2104 44.6 4 399.2185_234.1 30060797.57 52956919.53 33943008.86 26141569.37 339822.256 361211.1455 759128.1716 195405.5303 285464.9378 446924.0536 182828.5462 0 0 0 230904.6737 0 208267.7116 270351.2788 135880.8398 0 223178.4246 148087.0974 183505.6286 630779.3381 413444.5349 413248.4433 122466.294 255361.8907 0 170147.8541 158866.0285 124195.0594 0 222182.9168 201412.5504 0 144416.1904 0 603800.7938 150229.6519 0 164687.9833 0 874688.1348 383130.1976 385684.0082 30902645.21 15801660.1 31855458.97 35079917.54 35508142.04 36589079.02 1019292.398 1063996.78 0 0 907133.0191 612710.8041 638321.1955 0 628448.629 717140.1866 1120562.45 572791.7976 668992.9855 940145.7992 976327.1854 803676.5039 577093.0021 670648.4436 757984.7745 596021.8317 1335939.426 1505251.363 673080.6118 576835.0792 1018916.373 674419.5486 0 710054.3192 778941.2404 645048.2333 0 635386.3039 0 0 728917.763 760112.4126 740558.6855 0 691906.2722 0 1171418.521 1143587.277 41398893.17 41281817.41 38480165.57 32150446.87 29435727.85 28661326.17 802787.7868 856295.806 0 597702.5579 0 0 580336.5778 0 786095.8399 663703.9013 478308.709 0 2004505.015 0 501582.916 385465.2007 465245.3141 478722.9375 714636.5707 595366.7472 1011963.015 1049190.884 881595.355 0 701006.3475 0 0 470161.9462 521599.2285 505593.0688 0 561583.2162 562518.27 0 525603.099 363187.6549 0 465371.7713 497148.402 415801.7594 926561.0273 930214.9112 46958204.8 40923039.14 39528419.54 22219017.74 18116435.21 18708882.4 0 0 0 0 1893653.332 0 0 0 0 0 35039.0394 0 0 0 0 0 0 0 0 0 10599.9771 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 44392663.53 41980661.48 41154516.43 14779927.56 399.2185_234.1 C02202;C20036 Z-Phe-Phe-CHN2;Marinobufagenin;Marinobufagin M-H;M-H Multiple NA;NA 399.2185 234.1 3;3 399.2732_235.5 100595263.3 11272492.31 27413533.52 26660549.63 878813.1 834281.5033 1255202.146 1200377.615 2337252.117 1083250.097 1432560.018 1140028.805 1549494.63 1104596.256 1315445.39 1274243.874 1273825.169 1202676.046 1235029.426 1545515.824 1550752.077 1064464.614 1361027.082 3362917.639 962301.3431 902730.1594 1407421.292 1312253.767 1110976.168 1595101.657 1348213.031 1342936.774 1513696.048 1799248.85 1471323.091 1088682.368 1389731.243 1586780.458 1437568.25 1435133.141 1715628.817 1438022.958 1178456.292 1613463.99 800729.3474 906104.6878 24511581.28 24721436.77 9925659.862 13881856.33 54501990.93 56986543.63 0 0 904811.7646 790382.0616 2590922.88 761765.6654 761318.484 699903.0729 613267.1665 1206056.182 6609142.287 1195846.522 1130283.838 673964.4096 878078.8857 4420889.306 344268.544 643556.0746 836811.2726 331478.0849 0 0 833218.8261 912818.7215 955105.4798 2065339.069 511916.0466 546795.1245 915536.0849 651715.6624 305268.4351 878611.219 422254.302 467189.8736 437810.8591 1732028.264 598439.4882 471556.7205 908062.5323 665475.9963 0 0 51483082.17 52537300.27 12871076.41 12303307.12 52588303.37 53314823.35 0 0 806695.7757 3221781.884 1440850.57 419401.7813 3093827.394 780368.9438 504633.5349 829614.1505 301106.4259 842990.704 350856.3097 104476.3755 1146510.642 1793887.509 710951.7574 130748.0356 617307.7528 801161.1708 0 0 1116182.401 902402.6256 2547604.869 650291.2102 808393.3255 1688205.594 5678239.309 1532588.534 488137.1602 1812389.235 406606.5647 376512.9492 1518781.059 734593.1734 544216.123 990425.4927 1332315.981 891854.354 0 0 55858251.89 53575752.96 12891314.46 8582359.209 32467444.65 32822129.95 97761.21859 0 809069.2054 335566.5152 1954218.469 603698.0358 809660.7224 390750.9243 650022.3323 686037.6654 768482.4241 582431.0374 381775.7021 361039.6717 403929.3105 1261069.688 324583.1959 953918.3402 431590.2148 0 0 535395.7895 424947.1265 2415067.753 1253822.108 491616.8791 933223.563 556841.1079 409147.8343 3464506.708 1310679.765 391467.5315 1633770.632 761965.0913 418385.2137 1663441.296 811168.7913 0 0 37823909.71 36523641.28 10072248.43 83986035.7 399.2732_235.5 - - - - - 399.2732 235.5 4 399.719_35.5 3648996.316 0 0 0 1457679.551 1507543.375 700982.5654 1413551.823 2128568.734 1065076.223 1559854.513 512723.3878 1929625.859 1108891.882 1464066.271 1841821.018 1394343.782 1029281.318 2742324.819 585214.0902 2024672.808 1984298.399 800381.8437 1131978.205 2196346.82 2019114.99 1697242.009 2202217.386 1214743.079 543550.6554 1108190.321 1288362.528 1772298.877 2402788.183 1387789.991 1552362.477 289853.4017 579687.1729 851253.1852 1316658.606 1054266.543 1654395.496 2447767.904 2143163.314 1584343.619 1620253.98 0 0 0 0 0 0 1101462.07 1230129.703 1839718.557 949126.2849 1119639.741 1328488.881 1284930.806 911917.1837 818149.9733 1013611.79 2250119.864 3011698.954 1334148.049 753443.713 970505.1228 1052435.89 2725007.538 1231777.837 996460.4374 1317721.359 805628.8878 821823.634 2081866.891 3482978.806 1646345.954 817571.6202 1024706.357 1620726.291 786416.7223 737043.7031 1792740.281 1864263.275 1708672.533 1473668.408 1584311.134 1749049.236 1022590.893 1067996.772 785326.7161 1917956.729 2385213.068 2490614.47 0 0 0 0 0 0 773522.5275 699078.3553 1242660.106 2000936.081 1607459.887 1261209.31 1155547.688 1210632.581 1451318.914 1930658.414 2566785.271 802740.3905 1771557.515 1506886.215 879626.8231 1236096.392 1086695.978 1612148.535 1293250.826 950409.5634 772904.6871 643780.5199 1286513.344 898224.9945 2006322.597 4072467.371 852838.0691 3045086.643 3119012.031 2341774.679 1299032.447 1168553.116 1923483.295 657206.5164 2731782.796 871188.3208 1227742.115 917390.9187 1143855.45 1236434.413 1665421.04 1701624.305 0 0 0 0 0 0 653054.0818 646419.4251 1306820.924 560167.5718 1348691.605 549054.1023 1228827.93 1688119.419 723353.4135 662568.0223 1174193.915 1857574.085 1257014.118 2565131.751 636031.6983 1276831.565 864095.5146 2196756.805 1044595.55 620490.0799 653055.3978 1435859.026 2412618.867 1590918.26 942842.2148 2357078.496 1580369.33 1348640.941 2022793.388 1366610.475 1623277.797 1677653.394 1587058.928 1665530.596 1278951.878 3840813.029 1800373.323 2077126.71 2214595.402 0 0 0 2982795.679 399.719_35.5 - - - - - 399.719 35.5 4 399.8452_152.8 501140.8997 0 272145.5103 0 0 0 434870.6435 529477.4744 0 0 0 414142.9492 275386.4616 0 368144.851 0 0 159714.4361 0 0 318241.8731 0 307490.1083 279358.7622 0 0 186436.4667 698946.2853 460667.5636 393513.3217 275122.9069 350438.6438 505556.8737 353565.5132 387874.0824 115713.8569 382670.0147 165883.5528 688672.7941 525967.6302 371642.8323 208248.8278 0 143453.5287 0 531019.457 0 0 0 200350.5638 124810.7111 68410.31813 295195.8416 586875.2369 463934.773 583168.5146 563247.1522 489910.2467 0 474154.6591 652896.5617 386263.1009 535290.3545 339156.4179 320366.7123 569829.5942 492032.9859 542553.8083 276640.3704 471577.2394 299837.8202 529820.0637 621670.2345 557612.4097 495027.2521 493354.8215 261231.5103 410304.3328 424047.6565 444289.6829 328128.2297 472355.7789 419287.6358 422623.4169 345923.9943 336251.9444 554133.1958 418828.5834 470632.5667 367012.4932 440902.1114 456609.1033 467482.4244 335483.1577 0 118223.0564 41367.08514 55986.69083 60083.50743 70803.0024 479560.2624 523385.2764 416115.5349 580034.9437 344149.7963 411438.4262 340000.1662 264888.2536 468070.8716 370068.4185 385295.9207 459374.6903 450949.1371 378549.7376 586457.6853 537286.3732 499658.2493 448094.5852 394877.6298 499528.0199 665489.9323 733818.4299 425932.6084 268159.7366 0 423110.0398 598797.9963 453241.7667 146981.0256 282695.9072 360806.3786 487825.407 295791.0244 581104.4985 255851.245 400988.2471 484975.1196 530019.436 319937.771 540872.1128 244709.5702 532748.6789 227395.6078 98679.65957 0 245620.2062 265118.4319 173558.1826 468628.6299 624537.3831 452316.5634 679524.4915 643388.1851 544470.5145 419329.2714 563511.338 370939.8055 218172.6992 570981.4215 407552.5469 585370.5571 379120.2438 380964.8945 345394.0478 225059.8251 519116.9271 224099.8945 794889.6075 393205.1608 306146.7926 0 363810.1643 377305.6772 194741.1218 167450.7892 267593.3153 371632.9693 215522.5294 387258.6256 196653.0015 345389.443 297906.493 339239.9932 356243.0747 346245 184886.7144 212347.4216 105931.7322 172103.0911 178790.6793 259966.0574 399.8452_152.8 - - - - - 399.8452 152.8 4 399.9379_70 474373.2466 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 55438.27421 0 114487.3373 140501.1232 0 0 0 0 0 0 749402.5572 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 150221.8645 189782.9926 82176.6753 145388.1742 245173.3062 188057.3775 0 0 0 0 0 0 0 0 0 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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2154696.571 2105445.842 0 2922646.827 2697204.515 2064520.121 5124910.21 2925961.788 1813826.209 0 0 0 1770719.151 3640839.05 0 2736465.878 3213643.026 1600076.498 1750061.128 2534693.152 2287067.17 4005252.682 2395325.905 1847649.169 3181020.244 2361710.077 838431.0351 1146696.441 3296729.789 2935156.243 1938828.681 1505775.745 3015236.874 1756985.28 2266751.594 930046.2035 2520305.966 3589923.795 0 2010711.639 2863242.555 1333908.806 1038103.918 946914.5592 2018077.517 2015042.227 1810652.73 2629819.048 1812245.946 0 0 0 0 4198576.073 0 0 0 0 0 0 0 0 0 0 0 0 3020370.968 1487423.291 1403127.327 0 2044623.408 0 0 0 0 0 0 0 0 0 0 0 0 0 2762400.476 0 2757051.601 1273714.993 1067248.626 3960814.394 2970929.934 3322441.621 2971865.855 2532611.949 1873691.393 1385243.312 1992916.505 0 0 2359378.572 0 0 1006340.427 1460639.381 2119430.921 1146129.789 0 1499514.093 0 0 0 0 0 0 4837260.163 778616.8874 1608515.568 4127614.815 3736007.547 2141874.276 2808487.289 0 2263740.386 1834468.193 0 0 2625070.948 1085650.729 1874611.26 1264703.64 1060112.136 1708122.49 1109885.499 0 1757826.22 1796680.271 1478298.907 4301176.507 3380641.478 2822081.44 2729800.549 2311161.473 2029188.839 1355603.858 1087125.31 2137690.82 0 0 0 477727.1816 2427772.601 1763060.938 1324867.937 1465543.87 1129765.431 1054457.383 5370275.052 2207561.282 3975928.73 1249205.61 2212717.846 1742194.738 1099254.476 3341634.298 624403.9299 3236838.245 1161531.27 1662002.992 1663299.697 3531910.201 1746413.624 3031121.717 860725.2842 0 0 1912837.23 1962120.586 3352993.064 2123505.376 3601062.018 1755486.4 1702514.911 4614355.294 3689998.657 3142915.88 0 399.981_28.8 C18732 Fluoroglycofen M-H2O-H Unique NA 399.981 28.8 4 400.1764_50.5 0 640731.3815 0 566139.1601 0 0 0 0 0 0 0 56433.54218 336308.4695 430338.7974 0 0 0 41064.36198 154236.48 0 445051.3581 0 0 0 0 0 0 441402.1905 39632.4866 0 0 0 337316.3296 112745.0486 0 434117.037 212380.6715 0 0 0 0 0 0 0 0 0 0 95248.23996 0 382459.0795 479870.5424 0 0 0 0 147076.5397 0 0 0 316163.7027 0 0 0 0 0 0 49220.9884 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 556900.7398 0 0 0 0 0 0 0 0 0 0 0 0 0 498526.9123 639205.479 0 0 0 0 0 335605.4945 0 0 0 0 0 0 0 167164.4399 0 0 0 0 129205.0454 0 0 0 0 0 0 159866.3913 895990.6677 139985.2376 0 0 0 416559.7706 0 0 432962.7898 0 99181.35417 0 0 0 0 0 0 0 677912.7796 0 473992.3882 397615.7489 0 586577.6903 0 0 0 0 0 0 0 0 0 0 811191.7273 0 0 0 0 0 0 0 0 0 0 0 404446.1819 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486769.7772 384287.0627 400.1764_50.5 C20030 Dermorphin M-2H Unique NA 400.1764 50.5 4 400.2755_236.3 23505249.09 2764375.086 6517673.753 6298886.039 195028.0682 141189.464 255050.1174 237157.6052 562651.0116 246096.9743 349924.109 261574.3594 287655.3319 228186.9113 297033.2494 273884.598 262306.3844 230773.5477 306251.8765 354571.0791 290207.7552 222046.3437 270507.5079 763749.714 139028.9351 211285.6876 267061.9919 276434.7997 237292.0135 314040.2224 280421.7254 291893.7454 320949.4718 368700.8273 317454.8579 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7011229.602 6466830.767 5992476.249 5210538.244 4517946.904 5499293.538 4754481.296 5591973.25 5069306.055 4688946.576 5409243.8 5909090.222 3789603.973 3922168.337 5414998.654 4102723.263 5590023.559 4225002.427 5350614.291 4425785.568 6921484.291 7417105.816 4657121.577 5004147.871 6028290.426 3488121.265 5928523.866 4945084.342 4878358.106 4616309.36 6109249.543 5340969.239 5557726.785 4666085.326 4378723.251 5623245.519 5831825.042 4836332.264 4858916.638 4554688.308 6063390.307 5611652.476 19066279.72 19796959.76 17648240.05 18271471.41 16725395.47 17369069.39 6249928.153 6250068.526 5333016.226 4669122.373 7293020.33 5649678.427 5263563.056 4817653.889 5033775.617 4399705.055 5540770.926 4153917.019 3786614.922 4278789.616 4219527.024 4652883.695 5315000.898 4170265.781 4640550.715 6665262.331 6854417.737 3723037.887 4794220.023 5691527.57 6408771.73 4507605.842 5363014.74 5144662.673 4955552.538 5963915.199 3634440.866 5127179.526 5114796.716 5259500.048 5663004.115 6393797.062 4294204.945 6093913.863 6040310.82 20155141.77 18760028.64 18907919.85 6606793.775 400.907_33.5 - - - - - 400.907 33.5 4 400.9299_57.6 0 0 0 0 0 0 0 0 0 962942.8044 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5012542.941 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8128946.347 0 0 0 1657017.194 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 3487354.114 0 0 0 0 0 0 423023.3213 408460.228 410833.346 504278.5735 470698.9944 427695.0506 0 0 0 1912258.06 0 0 0 0 0 0 0 3539285.97 0 9368193.904 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389328.4879 0 0 0 0 0 460342.4014 466904.3734 0 486963.1991 604503.211 561874.1062 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4240419.587 0 0 0 0 0 0 3070267.514 2926925.542 0 0 0 0 0 0 0 0 754331.098 0 586021.8606 1114951.239 400.9299_57.6 - - - - - 400.9299 57.6 4 401.0105_43.5 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 449595.8328 0 0 0 0 890981.3364 478693.4894 497626.6486 368929.7407 0 939526.3299 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 915092.3777 0 0 0 0 0 0 0 0 0 0 0 0 0 839319.2423 0 0 0 0 0 0 120594.5192 0 754521.0312 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1064690.906 0 1465644.041 0 0 370749.6348 0 0 0 0 0 0 0 0 538148.0573 0 0 0 0 0 0 0 0 0 0 0 0 0 0 573849.6128 0 1175755.68 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 568607.0328 0 0 0 0 0 366555.5551 0 0 0 0 0 0 0 861168.7982 0 0 0 0 0 0 0 409631.3186 0 0 0 0 0 0 778708.0438 0 0 0 0 0 0 401.0105_43.5 C03312 Urate D-ribonucleotide M+Na-2H Unique NA 401.0105 43.5 4 401.0172_236.5 0 0 0 0 410766.0626 393645.143 241682.4901 401418.3246 0 0 310261.9592 260751.0593 156316.0075 0 302148.4764 198726.1643 115269.7769 270939.6855 300561.8101 247906.9679 320207.9797 243489.4473 0 326470.5559 244137.1218 250004.2901 0 0 204404.745 350230.5466 269355.8766 268448.4521 279973.111 168984.3016 306660.0186 324347.2451 341578.7865 245621.0582 197939.4303 235830.153 251247.3896 258481.2054 277038.9825 0 223380.1089 277045.7858 0 0 0 0 0 0 362849.0208 376017.9684 218037.3807 0 0 0 242401.9413 298385.9217 316599.0703 323010.5703 0 0 286153.1832 287236.3752 201110.8699 0 230027.0597 0 321217.0209 298883.154 207725.0988 286698.6331 289700.6684 317006.8581 0 198511.4242 0 211565.6535 0 177634.6594 260094.3762 0 291173.365 237065.9256 305736.6781 249805.2172 0 229791.3494 235802.7692 292196.1507 253425.2976 216190.774 0 0 0 0 0 0 421798.1315 388394.5062 0 204060.1951 273288.5383 0 298448.5926 274242.0247 299751.8723 253652.3849 231793.246 172918.1306 227921.5464 195389.8981 0 0 0 284156.5397 235504.9779 281976.4884 221290.9475 231144.0035 263001.3463 257052.6808 303827.7814 211681.1122 271652.9005 0 0 0 164069.123 0 0 342779.2809 257305.0551 319888.1974 285666.8622 206104.6879 267504.1994 0 206207.9913 321239.6418 0 0 0 0 0 0 389075.4772 373426.1 125932.7863 309561.4239 227010.9675 291380.2646 244374.457 229894.5892 308775.3992 261316.8619 0 292270.412 234168.3858 298373.8427 277133.8223 0 253224.2103 0 339364.5197 290861.5223 268394.6569 170963.8344 0 0 0 0 0 0 0 0 137614.4402 0 137996.2236 0 216695.6695 0 0 0 0 0 0 0 0 401.0172_236.5 C00363 dTDP;Deoxythymidine 5-diphosphate M-H Unique InChIKey=UJLXYODCHAELLY-XLPZGREQSA-N 401.0172 236.5 3 401.0384_157 120353.2829 0 0 0 0 0 0 117867.5644 0 0 0 0 86094.98135 0 0 0 0 0 153009.6578 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111151.5422 0 0 0 0 0 76410.29175 0 0 0 0 109838.6031 134405.642 100966.1913 0 0 0 0 0 0 0 55652.25508 0 25425.03254 153613.5334 0 0 0 0 0 0 0 0 0 0 0 227871.3495 0 0 0 0 0 0 0 0 140724.1382 0 0 0 0 0 0 0 88616.37867 0 0 0 0 0 0 0 0 0 32507.65093 0 0 21211.69974 0 0 0 0 0 0 0 0 0 0 0 0 191696.0404 166307.7697 91917.832 104530.2022 0 89264.07736 101500.8983 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 73822.77906 0 157897.5054 0 0 0 0 0 0 0 0 0 0 0 0 0 37416.40569 0 0 0 0 0 0 0 0 0 0 0 401.0384_157 C06188 Salicin 6-phosphate;Salicin-6P M+Cl Unique NA 401.0384 157 4 401.0475_42.2 0 0 0 0 0 0 0 0 1222224.059 0 0 0 0 0 0 2346752.541 0 501169.5519 0 0 0 0 0 0 0 0 0 0 0 0 941883.1326 0 1412840.003 0 579747.6441 0 1714333.078 695811.3415 943194.125 0 1192763.098 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 838976.5234 0 0 1272263.987 671638.4684 1489991.836 1287131.121 0 561742.3442 0 1868639.962 1336703.55 0 0 0 0 0 0 1185402.879 913366.4974 0 0 479001.6795 0 0 0 607049.1181 0 0 1058952.177 729323.8782 605499.9238 1984581.883 0 0 0 0 0 0 0 0 0 0 0 0 1076573.579 0 1585249.152 605906.1125 800758.7215 664489.8316 0 205360.016 0 0 661216.3502 0 658582.5508 1767462.161 0 0 1753286.965 0 0 0 1930357.644 0 0 1841634.7 0 1194101.541 2375120.763 0 1081503.73 1475920.328 1326912.941 555704.9392 0 1431928.071 0 1300041.055 911184.5502 0 0 0 0 0 0 0 0 0 0 0 0 0 652409.3233 0 0 923001.7595 0 934476.6902 0 0 0 909215.4778 0 432143.4408 654856.0823 0 999833.1802 0 0 1428277.42 0 0 1654059.19 0 0 0 0 2327599.319 1263742.648 683673.3864 1490257.759 1001484.145 1303542.671 875326.5251 788294.9648 0 0 0 0 0 0 401.0475_42.2 C18556 Pyrazoxyfen M-H Unique NA 401.0475 42.2 3 401.0852_40.3 0 0 0 0 0 0 0 534926.7136 1992498.342 1227037.032 770129.8602 299672.1899 1089943.112 549356.7104 1165080.489 512465.7707 461643.9265 519178.4545 984745.6291 710510.888 1104823.151 1943624.175 1183419.087 1358170.486 0 0 1824320.532 1267720.214 1854107.462 1754063.447 1831536.963 1011309.225 1652595.909 906597.2293 863281.9981 1573299.311 1054027.801 658802.2063 1289846.042 1282401.905 943718.3816 936143.9222 399341.5278 1096742.797 0 0 0 0 0 0 0 0 0 0 942187.9996 240059.9494 2016471.544 864808.0366 1859359.828 596106.6465 0 1242552.363 0 0 638850.9979 1056702.764 875924.2272 985775.4901 1568465.624 0 1677742.568 748950.0231 0 0 1558900.708 2082239.791 1034584.5 663878.7293 988888.5669 1293645.065 1282957.491 870557.3453 1316849.137 1755611.602 974621.9398 1180582.232 1100201.611 806015.8523 1011535.301 0 760426.9041 1240618.832 0 0 0 0 0 0 0 0 0 0 435947.3415 1813438.431 0 483915.8221 1240484.863 3248550.82 2202581.636 755152.1586 780812.8679 0 958226.8882 1472408.32 1367647.89 0 672005.9187 1255919.874 0 961979.925 0 0 788494.6705 1158458.835 1016698.991 0 703363.9853 1269363.397 891304.0652 860054.4167 648663.7529 757303.4892 1589922.131 1916280.089 705303.229 0 697767.5124 1284797.589 1384796.628 0 0 0 0 0 0 0 0 0 0 0 430547.5616 446925.3003 0 387497.073 974307.4543 847986.9854 1088676.079 1543174.237 1041127.875 1513269.99 1253972.68 823279.0515 1107598.301 1766791.01 3210589.166 893979.3691 1732134.815 0 0 959716.9088 949962.6429 1889752.556 442441.4858 676954.8697 0 984368.9302 723220.6379 2071768.55 1133405.951 1056400.028 0 1131823.873 0 747032.1178 1464958.317 0 0 0 0 0 0 401.0852_40.3 C04719;C10349;C20506 1-Hydroxy-2-(beta-D-glucosyloxy)-910-anthraquinone;Frangulin B;Versiconol acetate M-H;M-H;M-H Multiple NA;NA;NA 401.0852 40.3 3;3;3 401.1132_23.1 2368238.865 0 2731252.316 2880894.69 3261618.789 5527835.749 2455275.488 2857123.127 2507289.434 6710595.044 5036182.157 3320928.58 3657533.525 6260238.497 2262942.219 3977979.72 3636312.007 3186317.628 2731890.63 4642900.574 7100835.817 3338918.872 6965493.531 3888939.802 4507636.146 3944392.301 1482850.251 5734803.28 4815855.241 4325723.804 5467609.167 6230214.436 4261353.287 1739697.796 2858581.129 2966702.509 6428763.169 2868908.16 5115425.465 3524941.323 3451472.579 1940939.46 5191128.161 6294218.702 5891222.741 4016752.088 2563915.625 2634352.598 2963345.312 1492825.972 3332238.343 5798751.231 5167533.635 4446437.434 3220505.579 4762918.031 3942365.842 2336225.166 1974820.375 7437702.64 3344558.647 4438406.16 2668935.943 3282380.128 4089516.644 2561773.516 4756894.396 5020912.711 2386801.397 4294370.957 3388239.623 4100276.09 5433573.978 2113369.376 4543612.031 4497335.621 2282829.032 5722599.462 4465700.476 2455826.607 4500260.205 2839820.48 6180282.769 596490.3746 2652366.181 4036885.65 2556594.161 1197360.289 6048511.391 6311502.325 4890657.224 5603206.303 4349402.411 6265211.526 6192766.029 5096353.299 2010013.944 1212174.199 4436627.209 3553479.341 4359084.847 4233816.344 3074691.327 1077708.346 799723.4517 1859651.592 4053934.944 775780.8554 3640775.004 2519278.035 0 6332618.726 2895833.952 5489377.727 4657820.427 4814104.205 3421747.492 5340335.846 5084683.068 4057810.991 5613157.035 4450054.294 5896019.124 3128500.255 944314.8146 4484282.177 4719613.852 3287952.702 1795804.305 4637593.375 6414780.461 5158304.717 3767129.81 5169083.497 7883027.295 5508848.017 6855585.83 6338427.349 5958640.848 5225470.283 5724288.534 5375412 4286659.529 2760065.916 792522.9521 519260.2707 1644168.278 1641895.714 4689203.723 3909541.955 2464351.269 3369748.846 4841904.745 5156279.329 6748125.047 3142660.289 3038992.094 3221153.709 4498448.608 5256841.54 5108452.908 6055264.489 2689289.014 3080956.329 2762602.993 5655432.154 5032125.772 0 2852416.183 5055246.259 5423215.613 2970173.466 4986046.235 6119483.84 4389392.113 5387655.387 4481680.672 3873290.071 2922059.317 6450642.168 5467984.482 6008945.823 4617458.711 6491833.186 5775068.498 4767163.392 5938754.98 3015712.524 1981223.937 1043071.944 2411101.234 401.1132_23.1 C12311 Saphenamycin M-H Unique NA 401.1132 23.1 3 401.1394_22.4 0 0 0 0 0 0 1806831.604 1539154.102 0 0 0 0 0 0 859394.9597 0 1225566.92 0 0 0 0 2295734.413 0 0 0 0 1271227.455 0 0 1107486.526 0 0 1710801.433 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1851049.137 0 0 0 0 1150265.873 1837366.155 0 1991332.016 0 0 0 0 0 1835927.425 1071739.889 1496515.448 0 0 0 0 780156.3277 0 0 0 1980705.555 0 0 1434020.503 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 860533.7255 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1055468.854 0 0 0 1585680.662 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 1484798.181 1666611.561 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 401.1394_22.4 C09521;C09662;C17790 Orizabin;Diacetoxyscirpenol;Dehydrocorydaline M+Cl;M+Cl;M+Cl Multiple NA;InChIKey=AUGQEEXBDZWUJY-UHFFFAOYNA-N;NA 401.1394 22.4 4;4;4 401.1432_268.7 0 1603987.058 1417556.748 2014357.449 1743224.925 1613432.961 3236028.586 2205188.99 1172735.691 708694.1087 2139682.695 1127998.397 2579016.782 1695323.088 2026826.108 2157312.946 3312225.965 2127726.041 1632496.824 1649934.938 1515189.273 962341.7199 3068520.198 1150917.661 0 2254109.43 1430182.329 3111548.649 2410520.218 2471932.948 3145860.822 3662369.499 3268638.403 2930734.015 2584090.8 1117555.978 2309663.223 422806.8993 1915901.082 2405434.462 1899740.277 969115.1601 2091526.015 3770460.198 872207.1631 0 1860704.688 0 2040455.311 1162632.923 0 0 1198052.323 1757623.162 3063974.167 3884631.287 2427804.216 2658430.348 2474147.902 1120908.384 1030960.009 2906827.431 2547906.646 2672943.892 2154654.465 2513267.505 1227234.273 2872404.241 1895356.539 1839069.587 3022546.146 2393597.306 0 490671.6044 3180127.423 1901891.167 1693922.924 3529976.336 1218126.078 1902708.408 1631908.349 1557073.489 2281128.734 1507396.119 1964137.541 1228159.159 2429540.07 1554636.294 1188488.454 1815696.488 898644.8588 3187897.323 0 2810085.883 0 0 2121241.351 1594378.318 962648.5145 0 938610.2544 1400009.103 2526091.514 3156592.402 2376473.5 2475639.465 2332787.837 3385742.462 3029565.198 3126516.735 2882572.768 3470248.829 2037999.403 2847957.225 3460841.8 3497643.053 2599694.37 2249317.415 2033641.991 529114.0569 1615136.086 2265527.078 3569188.379 1026654.698 2658279.88 2648557.13 2920664.924 2289300.748 1400168.803 2054708.301 1728369.781 2846375.991 0 1482575.438 0 0 1900852.3 2382156.136 2659442.954 2115070.818 0 0 749562.2515 0 2618528.742 1763594.083 0 0 1344507.773 2093129.952 3036262.025 1001088.59 402149.18 3195015.735 2625561.049 2503604.517 2558978.684 3032010.542 942534.4036 2550526.03 1914750.112 2135486.053 858735.9916 1947681.306 2021764.268 2090520.74 3564334.812 0 2310137.208 1301899.396 3048462.674 0 1674393.71 3230898.767 0 3043231.674 2273375.817 2308528.419 953989.0323 2275458.686 0 2974830.053 2192279.27 467298.6762 1151823.334 0 0 0 0 0 0 401.1432_268.7 C11645;C17790 Lamioside;Dehydrocorydaline M-H2O-H;M+Cl Multiple NA;NA 401.1432 268.7 4;4 401.1642_220.7 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 390916.3034 243333.5607 0 0 0 0 0 155930.1292 0 0 0 86765.70358 0 0 0 76500.87783 0 0 0 0 0 0 0 0 0 0 0 0 549220.0202 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92426.956 87371.97517 0 0 0 0 0 120325.6359 0 0 0 0 0 0 0 62795.13979 0 0 0 0 0 0 1500855.038 1144141.127 1336947.763 0 0 0 0 0 0 47319.25424 255020.7513 0 0 0 0 0 87517.32355 0 0 0 20243.02132 285514.9059 0 0 0 0 43169.15493 0 0 0 0 0 0 0 0 246723.1476 0 0 0 0 0 0 93207.16748 0 0 1572770.36 1600797.7 1290716.024 0 401.1642_220.7 C09040;C11675;C16971;C17872 Aspidofractine;16-Methoxytabersonine;Hirsuteine;Corynantheine M+Cl;M+Cl;M+Cl;M+Cl Multiple NA;NA;NA;NA 401.1642 220.7 4;4;4;4 401.1884_159.8 0 0 514776.808 1053807.067 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 1041843.959 924291.2952 569632.9959 0 1446955.211 1347713.738 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 976647.9451 723594.0891 532367.0793 774052.4555 1144187.092 780022.7864 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 830687.9607 853926.2917 0 0 955214.2482 774874.2319 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1238148.732 772841.4244 294471.8252 0 401.1884_159.8 C15112 44-Difluoro-17beta-hydroxyandrost-5-en-3-one propionate M+Na-2H Unique NA 401.1884 159.8 2 401.2074_63 0 0 0 0 0 0 0 187224.5415 0 0 327023.6005 534106.8404 1958164.469 1394513.558 809887.2385 0 423950.2364 411577.9775 386691.6357 0 912551.73 21655.12153 0 0 0 0 0 2355145.195 166661.0734 0 0 0 1440178.359 870250.1107 0 395946.2738 291871.5612 0 0 0 0 172205.2365 332111.9726 0 0 0 0 0 0 0 0 0 0 0 471644.0615 1441399.016 0 0 446148.4933 1636128.995 0 0 0 0 0 0 147864.1699 0 0 0 0 0 0 0 0 744907.1488 0 457452.5013 208292.7049 0 421630.9525 0 541220.8786 0 691833.4694 0 493897.9095 495722.9581 0 0 332697.3261 1110159.012 0 0 0 0 0 0 0 0 0 0 0 599517.667 1011788.471 0 0 40532.92594 138552.9684 0 303749.3237 969901.6725 0 974802.8946 289473.3399 0 774515.5237 144539.7372 251592.4897 0 0 0 37700.82592 1663570.878 758169.9465 810066.5886 0 195958.8896 698384.4328 2327987.986 61668.16961 379375.9002 3727717.876 162335.6953 322881.2788 0 177056.9591 204920.424 217076.85 63500.82507 0 0 0 0 0 0 0 0 0 0 591017.4424 0 0 276538.4685 0 260309.8535 235895.2271 0 3930280.079 348872.3555 0 0 0 298269.7227 0 425840.2673 342514.06 0 0 413823.1846 1321165.411 224725.9607 272805.8337 408884.3771 296382.8795 242288.4762 0 0 0 487368.2533 0 384452.7638 0 0 0 0 0 0 0 0 0 401.2074_63 C15322 2alpha3alpha-(Difluoromethylene)-5alpha-androstan-17beta-ol acetate M+Cl Unique NA 401.2074 63 4 401.2297_194.8 0 4972742.232 2436631.088 1437456.727 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 1833002.805 0 0 0 2575555.277 2699917.917 3492517.447 4085295.737 0 2153482.82 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 2125492.467 1988392.846 1813838.897 0 1611137.311 1711711.862 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1436441.251 3066673.877 1105101.024 2044476.979 1567875.843 1066320.463 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 0 1222271.207 2153037.477 0 401.2297_194.8 C13154;C16962;C17072 Dehydrocholic acid;3712-Triketo-5beta-cholanoic acid;Gamabufogenin;Gamabufotalin;Telocinobufagin M-H;M-H;M-H Multiple NA;NA;NA 401.2297 194.8 3;3;3 401.2344_244.9 13698387.77 8935033.76 6449657.196 6510908.006 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 0 0 0 0 0 0 0 0 0 8047138.366 7943887.142 6396357.443 6473893.325 8829302.073 9876143.829 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195298.6293 311010.5363 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11743216.42 12035586.7 7363557.574 9261012.927 10504651.84 11034720.66 0 790693.0764 0 537716.4913 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1385731.42 0 0 0 0 0 0 534847.725 0 0 0 0 1193252.119 0 0 0 0 0 1576072.831 0 1214946.668 0 12478182.52 11998705.62 9597304.041 8594717.232 8842181.047 10232417.05 0 0 0 0 0 0 0 0 821798.9506 0 0 0 0 0 0 0 0 0 0 938439.2581 0 0 0 0 715259.7472 0 0 0 0 737459.1954 0 0 731352.5718 0 716214.4773 0 0 0 996484.6475 13703347.65 12083647.33 10985003.46 0 401.2344_244.9 C13154;C16962;C17072 Dehydrocholic acid;3712-Triketo-5beta-cholanoic acid;Gamabufogenin;Gamabufotalin;Telocinobufagin M-H;M-H;M-H Multiple NA;NA;NA 401.2344 244.9 3;3;3 401.2523_183.5 0 0 0 0 167021.2992 0 173714.0329 0 131164.2244 107470.3577 0 160225.7504 139661.3933 0 0 0 154052.8536 0 0 0 0 0 184125.5428 0 190668.3377 201869.8697 231701.4751 0 159958.9628 421298.2027 159435.7283 195959.9197 228885.8767 0 185051.7654 373683.567 197133.2827 223818.0949 129185.7716 0 89007.35892 80348.43346 97850.64255 0 71158.14874 124225.089 0 0 0 0 0 0 0 359404.7525 0 0 0 103437.3346 0 0 0 0 0 0 177359.9342 0 0 146767.1262 133040.7436 0 149279.3734 155854.2042 116220.6047 203223.17 0 0 158722.9117 0 0 0 247157.5253 179503.1297 209145.5543 179226.8287 171458.6538 0 0 0 0 136862.8495 0 0 0 163771.3476 0 0 0 0 0 0 0 289926.4438 146591.4175 342745.2446 0 0 0 0 0 119110.6683 104298.3232 0 0 193155.3985 0 0 164165.7657 0 138437.2283 0 162917.8278 0 0 0 149839.0407 146327.7774 0 111226.3372 155525.9565 135538.4309 0 0 203322.1233 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190021.3076 184538.7479 0 0 0 0 0 0 214467.612 333884.2615 0 0 0 0 173209.4913 0 0 0 0 104007.8193 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140386.0426 0 0 0 0 401.2523_183.5 C06635 Erythronolide B M-H Unique NA 401.2523 183.5 3 401.2683_233.3 0 0 0 1832415.03 1738800.332 0 2345011.12 1689657.995 3550968.19 3452543.292 3027103.922 3128779.807 3310412.724 3258533.46 2523870.777 3024448.461 3747095.861 3865257.742 4430490.704 4471821.077 5032451.62 5244099.896 5281912.742 6242827.455 6722321.268 7028023.648 6720618.707 6548287.708 6570967.127 6876094.418 6493513.41 7117033.655 7058682.789 6635494.102 7138268.822 7591984.941 7294290.668 6987393.828 7440207.289 7693354.264 7539461.611 7402084.474 7436756.752 7625302.097 7971155.151 9127900.907 0 7513157.368 5525440.166 5178206.275 4176434.166 4136537.47 6739359.55 7186663.486 4102155.706 5812990.68 5809534.616 5904405.374 5952340.291 6130878.646 6491918.506 8113392.731 11300854.78 5975826.919 0 0 0 471609.0382 0 3632388.668 0 0 0 0 0 0 419635.1548 0 0 0 0 0 0 0 0 0 0 4057256.087 4434027.11 0 0 0 0 0 2975272.773 1504062.822 4489315.762 6048542.066 5099901.535 4047933.111 0 8997142.715 7527314.718 0 7430654.188 871249.2526 4339550.174 7470177.842 0 0 0 0 0 0 0 0 0 0 0 863074.0778 8692435.721 0 0 0 0 0 0 6491370.69 0 0 0 0 0 0 0 0 0 0 0 931147.5982 2836233.572 4990373.934 3413003.746 0 0 2651388.696 0 2024382.22 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 497053.3502 0 0 0 4985794.408 0 0 0 0 5139471.322 7443582.985 7433571.925 7844335.788 7787126.792 7607649.909 7482543.569 7730336.932 5337823.314 7615739.275 566199.4748 7415990.869 7647559.165 7837509.507 3911618.138 1888586.589 2952167.891 6632010.646 401.2683_233.3 - - - - - 401.2683 233.3 4 401.2886_255.4 276829126.8 106404682.9 129569971.9 129815717.2 54854717.62 55472049.78 86064710.54 62960065.31 84739685.57 85433679.91 81902121.23 80405736.54 90318239.72 75148308.85 98875536.05 82471820.04 82852885.59 85147433.22 88362273.7 95021412.15 81801078.4 75646549.77 87653897.08 101772930.5 55708323.78 56362000.3 87548022.02 86559495.96 76306562.48 83143243.29 88294729.97 88127193.86 92456974.54 92537120.27 89488877.65 64269543.12 87942404.87 92118502.43 94976910.97 90424038.02 109573069.4 115885103.3 102171939.6 97463260.46 53074254.57 53022337.96 141131496.7 137384274.9 108232844.5 83439445.72 151207038.5 157077463.6 21124905.85 22404016.68 110809235.3 103539323.5 96609874.64 91157052.76 94955320.15 89677048.45 86615730.37 70840769.53 98313097.89 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0 0 239761.9077 195223.8273 93037.60211 385400.4003 152405.6366 210755.3305 146245.7296 337941.9142 174896.513 191231.4322 140775.8521 352698.6359 208033.7216 201011.9774 127252.0662 161793.3604 108865.655 195121.7958 348131.2438 25337.37653 202585.2378 139167.0452 121525.7933 98957.40578 128735.8022 124834.248 189347.4693 224176.9203 236560.7506 0 251671.6206 207289.2206 180635.9513 0 165708.409 0 36086.23388 0 0 0 0 0 0 209459.1399 0 0 94449.66459 184698.6735 181849.1019 242120.0817 108034.0047 249600.8697 194951.7058 124289.8766 185675.5537 326288.3001 275758.6832 0 0 0 0 0 208202.8839 68711.2267 244569.7654 253244.6046 136912.615 216709.0374 186427.4676 0 0 0 248277.2641 214911.1788 0 291169.1001 0 140122.7872 66086.93311 0 0 217312.3771 85608.94598 0 318126.2217 245732.4804 0 70374.85391 0 0 65980.29634 0 0 0 0 193948.7382 0 328076.684 0 0 0 0 151754.615 0 171432.1634 180299.9486 0 130036.158 0 0 0 0 0 99268.31547 0 0 0 308537.775 73235.43543 244871.4936 0 0 0 209963.9821 0 0 0 0 0 220956.7151 0 0 0 0 0 0 0 0 0 0 0 0 0 224293.1024 0 0 0 0 0 0 0 198649.7818 360658.9626 0 0 0 0 0 0 0 0 0 0 0 189230.2547 0 0 0 249954.7756 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208264.6342 401.8724_146.3 - - - - - 401.8724 146.3 4 401.9515_33.1 7580379.431 60757373.37 53300634.77 46426191.3 4180623.399 0 0 0 4369264.862 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 55939412.69 43718173.28 39989815.67 39482862.72 42393457.55 38637914.61 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 90750124.31 45740642.71 37756074.92 47743176.61 40331396.62 39123255.37 4164615.484 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 88730823.18 44751338.05 38478741.27 40626775.8 34854058 34135827.83 4136946.575 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 0 84050431.56 38009897.8 37995819.29 9094275.187 401.9515_33.1 - - - - - 401.9515 33.1 4 402.0351_28 2484075.54 1302218.792 1461314.226 1671614.458 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1286552.195 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2580747.735 0 0 0 0 0 2098198.778 2079464.087 1145509.883 1617310.965 1715528.176 1956234.132 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2528853.31 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 890436.5362 2627127.489 0 0 0 0 0 0 0 1605083.503 2123491.573 1441962.984 1461925.713 1348306.673 1318795.022 0 0 0 0 0 0 0 0 0 0 0 0 0 0 586273.9358 0 0 0 0 4407847.889 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1342659.813 1296338.25 1382137.07 1030502.089 1236051.768 1466365.967 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 1980736.207 1693508.237 1460307.233 2878777.09 402.0351_28 C08409 Glucoerucin;4-Methylthiobutyl glucosinolate M-H2O-H Unique InChIKey=GKUMMDFLKGFCKH-MDWZMJQENA-N 402.0351 28 4 402.2733_236.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 674074.7727 0 0 0 662457.7864 724887.2293 0 430520.7694 653737.3806 0 0 362762.6822 0 0 0 0 165623.2011 0 0 833027.3522 891620.1615 0 918564.7565 809563.8764 0 0 688660.6881 0 0 0 0 0 0 0 806935.2568 550840.3312 298153.5814 325387.2731 325327.5958 209904.8902 426287.7452 545538.8076 570115.5447 1063741.619 573115.1748 672581.7021 637671.9674 797389.8872 0 0 0 653205.7128 0 738892.5952 847926.4489 523532.8873 715682.0561 0 682788.0263 658471.2047 925193.3861 0 525473.5264 0 664631.4812 0 770634.9277 831940.8073 793581.7981 936198.7859 748537.4271 0 0 0 1003271.409 948133.6882 0 0 0 0 0 0 747558.6574 937407.7766 855113.322 642483.4074 611982.7534 731177.0974 569395.2877 661290.7732 323172.3194 716612.2112 476591.1302 801213.5267 701410.5511 675849.2932 703715.9042 850426.5581 948439.6643 969748.7259 0 898840.4808 985625.8591 905325.1554 722176.822 849870.7001 370777.7519 0 521678.4491 814172.3217 736556.7572 383277.3525 658777.8528 0 819228.3173 0 643220.3632 953964.5709 607027.7771 761417.2453 1094715.583 431875.7236 0 1225058.917 0 0 0 0 0 0 955883.8348 699243.2584 382324.4049 374995.8323 918049.5854 700589.1495 458103.0296 682864.0958 170165.6237 439220.148 781043.7387 763206.0937 577565.9959 613771.0952 468553.4777 936395.946 415192.1712 815644.6171 458697.2159 922103.4213 924628.6449 850578.8863 0 370046.7446 164134.8648 845869.2264 512675.3093 46894.41305 780020.2808 881525.3403 0 1098340.088 874512.0782 645447.0644 994543.2061 944268.0252 468991.9265 968160.3993 1048697.72 0 0 0 0 402.2733_236.5 C17995 Istamycin C M-H Unique NA 402.2733 236.5 3 402.287_252.2 9546187.971 0 0 0 0 0 598925.9498 584973.0717 0 570918.0044 492480.1043 486131.8042 0 487618.819 505160.0783 506064.3714 0 0 0 508992.0374 0 508868.0857 0 0 638764.3204 556682.0784 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 543965.6082 717303.1931 498027.9224 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 683611.7468 926974.8533 805703.253 0 0 0 0 0 0 0 0 0 0 1248909.556 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 898920.38 0 0 0 0 0 0 0 0 0 566272.0802 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 402.287_252.2 C16747 Spergualin M-H Unique NA 402.287 252.2 3 402.2923_255.4 62458962.72 24101091.76 30547097.78 31654590.36 12434115.65 12647438.99 19484445.98 19441548.77 19882497.93 18651348.21 18658545.1 18884982.7 21334787 17353492.56 21622883.28 19605680.01 19694255.44 19375485.43 20154123.97 21769012.71 18810820.45 17799589.98 20894191.91 22240580.5 12978011.58 13259135.7 20749809.34 20552507.53 18076135.97 19056537.1 21106899.97 20680054.31 21201027.21 21250864.44 20562611.96 15171308.35 20639965.66 21805951.49 22543113.17 21477817.58 26050594.76 27818381.78 24295622 23429518.19 12403720.73 12439835.06 33723200.44 33152065.58 25797925.84 19643444.76 35920081.39 35872239.71 5342861.898 5692683.578 25437526.82 24352601.56 21932302.99 21207426.21 22397794.21 21165809.81 20641300.7 16791329.84 23981201.58 25206732.7 21110542.91 22010996.18 25797060.51 34987828 21164101.59 22733240.93 23874206.44 20274524.35 6284262.478 5911554.129 22228909.7 26973136.42 21229363.87 29019091.74 20688278.54 20160113.54 25720693.83 26590945.97 18881294.13 24320346.97 20044789.61 24090510.64 20806459.44 23487938.86 20909492.03 19947773.04 24173634.21 26357366.29 5460849.171 5300693.281 35293510.47 34838482.07 18996350.73 24226779.98 33321745.69 34418811.08 4167279.515 4499431.256 23109369.08 24548690.42 27194934.05 24932876.83 24162680.01 28790382.24 21360362.98 24965923.1 20278308.2 17236189.64 17716895.9 18129229.51 20411308.92 25114983.3 23913396.78 17857728.91 20268230.29 22002788.8 5308304.993 5152432.92 23453174.85 25580754.82 24491961.46 20092733.93 21493202.9 23139720.09 30218286.66 25424189.53 23343511.51 23338103.31 24388390.91 23975402.45 23939873.89 19987711.42 22530472.45 23464449.51 24006882.52 25068743.96 3652724.706 3700580.254 33287263.85 33165743.86 23672805.46 19922791.55 31849996.33 32398992.52 8389477.9 8610073.226 21150594.02 20961091.14 18484633.94 23437237.22 21609660.83 20003160.94 19980316.23 24000753.55 20615144.45 21859854.44 17913982.02 16743897.33 20907463.36 27460361.86 18823801.91 23634109.99 21365530.11 8944958.094 9090603.024 20498528.64 19510832.19 19601843.69 20443617.26 19517864.07 22968353.08 24763106.46 18949687.52 23842806.49 38816893.26 19648667.26 21369701.47 21734286.59 20769722.22 28008930.99 23820656.31 7856646.523 8098700.994 34387236.81 33925257.45 22728778.17 46726474.63 402.2923_255.4 - - - - - 402.2923 255.4 4 402.3108_292 0 0 0 0 1044368.179 0 0 0 1618010.103 0 0 0 0 943057.7912 0 0 0 0 517767.7929 0 473559.9942 525470.7472 558334.8917 973354.2844 770614.7338 744967.8451 1295361.475 570264.8086 344547.1287 465631.1779 0 615489.6658 883543.5611 1247259.663 508936.3439 1156687.369 0 520245.48 1153016.772 1107278.222 726065.56 532105.5455 2379878.518 0 643741.1701 1494246.695 638265.5793 0 0 532256.3571 476616.2504 0 656058.8698 1348499.023 802521.7333 601973.2249 534081.7392 712074.7614 832967.4698 590808.9821 600126.8698 1088147.412 0 1170371.775 447509.3249 654727.9545 0 0 0 910830.704 715253.5122 781606.821 625397.4825 516678.43 791465.3159 0 1438296.082 447094.8017 407851.3054 498822.1062 1210202.266 0 1490317.747 524294.7989 720159.4427 871391.7895 773181.6384 943881.521 562385.0328 655094.1166 0 868120.0177 1180824.419 840262.0898 643883.7334 0 0 0 0 0 1133034.993 1448860.782 611922.4712 493229.0285 0 0 445381.522 0 699201.6695 373126.1183 1582106.779 538514.7777 441312.0716 547921.6528 1130883.748 454823.4668 921902.5527 543544.166 1370644.442 517487.2343 2195940.829 2034302.046 689374.5654 158572.9413 389264.2485 470454.5287 1719765.486 1509333.073 553338.174 484101.6482 437345.2493 473592.5828 521448.5911 370453.9901 1061875.099 1753283 915619.6127 672982.901 635021.7072 695395.014 1018732.7 843548.2111 0 0 0 0 327119.0575 0 1446707.387 740576.9607 1043914.442 858860.349 628913.1931 807318.0863 517113.7691 0 180423.1921 657263.5795 461705.0463 523029.0987 302157.6568 548122.2034 1139024.823 1068496.54 1097914.838 296083.084 1154510.809 1187719.578 1838016.973 870583.4011 814897.3733 1179649.047 1515652.673 1273584.42 1667227.193 574979.2228 1724521.59 1198323.721 1309198.285 1246998.076 1291834.021 613645.992 900772.5427 261220.3016 516957.8408 563247.1184 849063.0046 473651.7274 504149.4106 466409.6687 0 402.3108_292 - - - - - 402.3108 292 4 402.3552_281.9 2221818.488 1442450.335 738063.8132 0 1216535.501 1518243.121 2879152.566 3192306.93 1859775.82 2667568.808 2344537.137 1423917.102 2793233.272 1516028.377 2185931.726 0 0 1653089.297 1767111.375 2209488.603 1350581.889 2052779.501 1846724.334 2261386.1 925838.22 0 2241733.956 2547567.956 0 2388925.862 1274283.984 1444132.92 2357909.467 1246358.758 1124589.9 1630841.288 1457261.215 2074705.459 906055.3617 2497612.235 1318669.092 1557703.267 0 0 0 1079955.762 0 0 0 1233917.798 1018482.378 0 1107140.277 1268595.05 2654875.119 546334.8244 2888698.923 1544448.086 606249.023 1035271.751 1379656.256 2187275.033 0 0 0 0 0 0 0 2346362.027 0 2053218.805 1967871.597 1693959.876 0 0 0 0 0 0 0 0 0 707669.7217 2416042.74 1619723.418 2022290.358 2789782.895 2377541.416 1991496.504 0 1203082.707 1537859.356 1200138.542 0 0 0 0 0 0 1066311.939 1049364.797 740016.5724 1857101.47 0 0 1939238.476 0 902444.511 1986383.054 0 1595889.32 1990102.866 1520944.192 1793481.055 0 1976529.494 2381265.195 0 1395029.941 0 1152308.635 2277859.274 733782.0912 1841851.304 1339348.812 2792600.729 0 0 0 2735146.075 0 2057519.816 2321696.715 1043886.422 0 2374924.414 2178109.662 1883301.427 2853750.317 1344034.721 1164410.679 0 0 0 0 0 0 1191436.436 1210541.831 1617639.688 1327615.487 1092329.374 2190338.369 1670710.452 0 1620423.757 1601403.435 2777730.854 1625751.762 1305013.091 1654779.837 2128668.966 0 1288941.514 2387341.055 1335340.332 1276604.251 0 1505477.455 0 0 0 1849330.792 0 0 2676634.413 0 0 2150587.286 0 2007277.914 0 2291656.865 2012599.784 0 719070.6832 0 0 0 0 402.3552_281.9 - - - - - 402.3552 281.9 4 402.6869_30.7 20307307.85 17414156.34 18725108.04 14998357.4 9922999.522 10429491.2 17507283.04 21738965.58 12860971.67 16302498.39 17838769.13 14492834.96 16195585.06 15849847.14 18283982.31 19449769.55 19572574.19 17779177.43 19468231.44 13749574.06 18009281.2 15848155.28 14403420.37 18893902.23 12332820.85 12161321.97 15899682.91 16953407.92 18193694.08 14117315.04 18066803.68 17714472.62 14587827.85 16484043.06 18869548.52 10167832.14 10347474.14 15810227.45 19510780.49 17662122.36 19213049.31 15191612.38 15867194.87 15067544.58 11423297.48 9915154.365 14179539.48 12154907.87 17189135.26 18024057.71 22476788.47 21124888.89 14105270.76 13924800.68 14511741.33 20224521.73 20643780.08 20613760.56 18036280.6 12458464.94 17330716.46 17007911.53 16474101.81 16148115.24 16174976.64 15437512.98 16747031.8 14828339.45 17429783.93 15979005.7 15571208.84 18370032.62 13022090.74 11540181.32 17553641.28 15099811.38 17562496.44 12544162.4 12002467 14611437.26 16398250.57 17008264.87 7027833.833 15718806.07 16149816.45 14650005.99 17680496.47 16580582.16 17110739.77 15889990.21 16920737.12 16513730.57 10080954.45 10727074.1 18243797.43 17622947.01 20885202.43 22592012.04 19706952.93 17902099.73 13073142.99 12520933.82 14652846.25 15508285.01 13950661.73 16207231.63 15881356.35 21114934.32 14710875.52 8163821.039 17994731.95 14548171.56 13404691.31 14114961.26 16841933.63 18553832.36 17752054.86 18959435.72 18617303.71 14799954.01 14775559.32 11463608.41 14153521.87 14401938.62 19463083.9 15828578.87 17266898.66 17247112.55 14085137.31 14717264.17 16431392.08 16460437.31 15053045.01 14872702.42 13582588.81 16394471.55 18043141.73 17456039.09 13847640.59 14957028.18 10494862.72 11782396.72 20773506.72 18096993.59 22459824.58 19234727.28 18556448.39 19000778.35 15420571.42 13105230.35 15323523.84 13680627.66 20341516.51 15199893.55 14698405.51 16154752.89 15332259.1 13121486.54 16061436.1 15739992.27 14069354.16 15803952.55 11529676.17 11495330.04 12323669.34 16645472.4 16439577.84 14271468.88 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2722445.139 2527950.075 2779821.779 1790933.38 2488913.092 942490.7369 1702252.408 1858915.089 493968.5447 476020.9081 2071830.155 2318429.238 646755.8036 580436.0771 255051.8913 277324.4045 3397857.124 276189.4318 268897.8739 916550.2917 1881905.03 1147698.53 261548.4547 3627448.927 5937362.209 2854340.081 2257966.176 3934700.596 2722109.081 3821798.713 3360974.448 2911316.055 4084007.543 1181189.984 271253.4131 3257388.585 7334426.679 2785351.2 1417353.672 4797704.76 4156762.206 2673765.406 4098265.403 3315268.771 2574733.471 4091994.807 1611254.947 2787764.6 4471016.811 2783449.65 1661663.828 2730726.657 2185360.789 0 730335.6749 2217359.488 3029511.054 402.8667_20 - - - - - 402.8667 20 4 402.8683_169.5 198886.0317 0 125061.9038 206840.0653 122737.4448 392004.2166 335741.8538 256593.3241 221901.6608 285965.7966 353495.9395 178973.2638 249617.9929 228810.3881 203469.8114 382978.8214 413720.5002 293884.6556 297456.1867 351048.6949 301243.3255 291491.15 334903.85 224434.5623 204014.693 160427.4225 385187.66 280095.2104 310869.1327 172980.5434 238214.8881 292605.0144 296798.6159 306337.1379 382716.9656 292245.4511 289704.7331 315378.6548 346166.5819 198469.4725 383363.7885 403696.6982 409655.5468 182437.3168 245370.6523 157330.0979 106599.4395 56277.52361 60221.31991 197730.4405 71319.08191 206232.384 243394.5737 210213.5947 177936.1662 458210.0487 342890.563 307840.632 332663.4903 386647.7391 315801.1905 286939.3688 317294.9363 228610.9987 192129.5458 216635.3231 252336.1829 210997.1686 203998.6584 288150.6853 273148.0226 231953.5763 242640.0625 301491.5604 322777.7174 404961.6811 280368.2287 288570.9759 220443.6483 332179.858 168976.2996 320323.7863 346904.1898 176725.2224 68449.33131 192316.2174 237477.3432 156468.9265 412694.9547 295303.8236 228690.3621 338925.0014 319052.109 250965.0219 153424.6137 75461.25502 67791.32306 145537.8236 97927.98206 125326.2449 300649.5394 168712.8569 285938.9502 91428.00181 371420.9254 436955.7847 281815.0475 296232.5612 293758.3831 269281.4735 296819.5296 189163.1469 432020.9173 71977.92885 202231.7778 242235.9639 396221.5669 369568.4596 218757.6363 184096.6612 291869.1296 207872.5606 276910.4278 259958.6493 314579.0028 304372.456 206690.8575 336216.3097 230075.172 214207.8136 180943.5454 399110.6287 112015.6326 257705.1975 494103.4541 222283.5343 465744.2144 268888.6624 152065.599 367933.8589 290696.8278 180104.3768 136362.559 175447.0523 61210.57382 76458.43383 53312.61965 80343.88002 183847.6015 135771.5941 146135.2179 340015.9269 194081.1425 270949.5313 226849.2979 312406.731 372597.2065 196489.4322 390965.3849 230134.9028 307678.0454 220685.6448 253424.0514 254600.2055 199542.1862 208888.1352 206492.2859 245092.2615 255975.1347 310663.4592 405564.4074 242249.9117 273756.7236 244751.2336 341328.6543 348620.3228 331593.8091 302210.2406 510826.8159 710991.7953 269991.0834 250547.085 428642.611 232902.0696 105968.5694 339414.4629 288304.362 0 51748.9216 41110.25784 108416.6141 402.8683_169.5 - - - - - 402.8683 169.5 4 402.9057_29.1 676182.7481 1387984.493 808740.904 751570.6828 5760527.139 1430982.65 0 0 1115188.228 0 1218764.96 2513311.815 797522.9451 0 0 0 0 0 0 1525940.084 0 0 2144861.945 5724200.85 0 0 2170684.295 0 0 0 0 156483.5004 570539.1129 0 0 1857399.438 0 0 0 1443688.622 0 0 0 0 0 0 886559.4852 674793.6954 496439.2346 869636.7687 772300.0318 884506.6044 0 0 0 0 0 0 0 0 0 0 1795796.781 0 0 0 0 0 0 0 0 0 2718731.637 3427279.466 0 1498211.56 0 0 0 0 0 0 0 0 0 638312.8704 0 0 0 0 0 0 0 0 778535.3559 775048.4206 885947.181 833857.9391 784723.2473 360973.8659 0 300075.4256 0 5648003.824 0 0 0 0 0 0 2003353.714 0 0 0 0 1459557.818 0 0 0 0 3980413.639 2155824.977 0 0 0 0 0 0 403721.5087 1357730.778 0 0 0 0 0 0 0 0 0 0 0 0 1424955.195 1018776.305 999350.587 951971.232 768465.3036 997655.9718 0 0 0 0 0 0 0 0 5389286.154 0 0 0 0 0 0 1511609.051 1071804.607 0 0 3733866.359 843044.0835 0 0 0 0 0 0 0 2054662.737 2372048.808 0 0 0 0 0 0 0 0 0 1581583.098 1532334.721 0 745583.0786 402.9057_29.1 - - - - - 402.9057 29.1 4 402.9356_40.9 1123965.14 0 0 0 1694561.833 1781316.964 142713.7093 400640.2051 701311.7681 1468336.17 1249780.159 939122.1149 424015.2025 869677.5296 273875.6302 553891.1326 233424.7837 199986.0596 443309.9107 553619.831 515323.7863 1594792.301 73412.58005 706840.0756 1270494.356 1341829.439 735828.4314 0 1089724.622 779483.7584 697212.6385 813947.6686 561857.1168 1626384.936 742707.8637 658596.8455 736618.1127 1351965.028 0 823005.5877 661268.1431 1325780.66 2184132.486 1508536.708 1638665.638 1607715.729 0 0 0 0 0 0 1425463.588 602720.0267 1029882.398 551304.9869 640397.4642 633255.5833 762679.7754 707789.2631 594402.2156 1090805.847 1142853.836 1003504.524 517790.4888 1679412.426 574253.2271 580982.6768 1831731.318 633761.6489 801897.657 588211.5912 701554.633 550712.8657 527029.4859 721286.0564 685972.9474 474277.4062 613727.8086 1303371.235 556105.7645 560727.5856 608010.49 591741.093 595764.1921 732406.2972 2345324.922 1047237.513 3181064.467 725769.7484 632802.8135 551741.1323 857076.1622 588336.2741 0 0 0 0 0 0 445888.0029 260117.5121 735161.8943 439755.5129 1243832.23 1205785.325 806584.8543 1279184.971 588539.8762 697660.9136 650169.7613 776959.7353 746217.2267 0 535376.3803 608030.5275 543452.0073 573289.4722 0 818180.773 1241677.509 496575.4001 1459608.118 1968503.38 433716.8059 427552.6737 462784.9457 1245674.34 673076.4375 452327.3843 431211.3524 648956.3014 678851.7136 468518.6675 957566.636 1663784.275 418150.7423 2992198.036 1087066.404 1247068.123 639613.0797 556615.5499 0 0 0 0 0 0 224085.5305 200255.5491 768559.8026 1195483.077 855952.7175 367648.4995 608381.8539 1583622.025 597078.6499 460033.1097 182837.4645 582498.3133 1264027.75 967092.9802 1017796.445 692818.7121 736956.2965 421125.995 446078.9958 605670.2133 549663.601 523481.7169 0 1632680.784 2358174.407 648025.3693 1009709.975 1118730.472 598300.896 3095784.958 819013.0439 535179.1723 1683381.926 1311415.918 599581.2178 857872.0387 1473531.274 519050.7017 619002.4186 0 0 0 476187.7974 402.9356_40.9 - - - - - 402.9356 40.9 4 402.9528_29.7 0 6617612.234 5230389.205 3326784.228 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8903734.495 6640545.307 4714455.179 3850848.836 5335797.373 5407195.789 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 10648535.43 4912614.169 3283616.976 4903298.505 4497043.921 4839956.634 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 10658391.78 4298660.554 4013739.046 4822364.826 4211857.441 4581606.375 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 10866839.48 5931198.627 4295404.64 0 402.9528_29.7 - - - - - 402.9528 29.7 4 402.9697_33.9 0 4673219.969 2997781.821 3258367.62 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 1586008.029 2739141.37 5344800.936 5391154.608 2470780.927 2921356.443 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 1546692.275 2285103.119 4824937.344 4864739.699 2902503.457 2940426.255 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 0 2127910.94 4283079.161 5170228.101 2729578.37 2961543.673 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 1805975.604 2480082.714 4948559.954 0 402.9697_33.9 - - - - - 402.9697 33.9 4 403.0136_235.9 0 0 0 0 487709.8425 311009.4639 267789.7488 412138.7785 381736.1279 280779.2645 414972.8904 299532.0987 359649.566 0 274142.8503 0 198502.3131 360713.8361 290057.1381 322957.8672 290407.953 333192.5984 0 0 314028.8377 360796.6127 194757.6589 276249.2183 431218.7772 557191.9016 282565.8587 184588.9518 314564.4218 259358.3642 237424.052 416385.0193 319536.4357 300909.7373 0 161643.0903 319411.2855 0 114707.7913 0 220409.033 0 0 0 0 0 0 0 254072.1806 248752.7209 0 73604.49552 0 208846.0604 194745.8888 135358.7281 246979.4865 373998.6296 0 0 0 328201.3152 1696288.529 0 0 504805.039 148024.0967 98894.8157 0 123370.7093 182471.0555 148584.3346 0 123830.6351 179679.6052 282536.695 612925.8325 0 141379.3982 0 425678.8068 429007.1212 239950.5831 90694.30667 0 133975.7855 145958.4479 132129.2649 82136.61862 0 0 0 0 0 0 0 190953.6403 140828.0453 0 42603.75711 0 0 114396.4938 174632.3402 367739.3272 0 439769.225 0 0 0 0 0 122637.0743 339153.4529 0 667344.0611 213185.994 0 276486.6689 202667.3228 0 0 0 270311.7132 1226040.629 0 0 0 0 283443.2478 0 196149.9959 611876.4237 0 164315.6139 0 129453.3731 241373.239 0 0 0 0 0 0 168430.0618 165860.5301 247749.9118 829321.3362 375977.9772 0 256941.7254 0 125520.4601 149911.9161 0 0 0 110905.5364 514877.465 0 93285.03573 0 125078.81 73946.76406 380801.359 0 0 274615.7104 0 741283.2424 0 0 0 0 94849.95347 873485.589 0 0 0 0 0 0 0 0 0 0 0 403.0136_235.9 C04324;C04434;C05364;C11727 (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;Chloramphenicol succinate 2M-H;2M-H;2M-H;M-H2O-H Multiple NA;NA;NA;NA 403.0136 235.9 4;4;4;4 403.0884_74.1 0 6279335.664 8788006.616 8769439.559 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 11881599.5 11139720.63 7861246.738 5175703.458 10105905.12 9830361.869 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 9997073.362 9289722.344 4380611.63 4280491.783 10240734.76 10176443.11 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 9396712.801 8961807.041 4241038.74 2761753.551 9244845.809 9009947.297 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 10971272.49 10677155.85 3784597.526 0 403.0884_74.1 - - - - - 403.0884 74.1 4 403.1108_22.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2209227.085 0 0 0 0 2282278.678 0 926922.9589 0 0 0 0 0 0 0 515903.904 821732.122 271486.5121 0 0 0 0 1342405.523 0 2304889.799 0 0 1447059.16 0 0 1524519.945 1633673.724 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2726544.502 405534.4354 1424893.329 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246772.3187 0 0 3002650.166 1907743.157 1485271.886 1238371.812 0 0 1235057.769 1298943.504 0 1194829.267 0 0 0 0 0 0 1914642.015 0 0 1242701.821 632096.8056 1426720.415 0 688265.3288 0 0 612819.0052 0 761645.6153 779650.8576 1567465.778 0 0 0 664700.43 0 751709.3814 666284.3963 1388797.693 0 0 1423075.035 1832618.723 0 1423957.857 0 0 828044.5103 1165920.793 1256072.248 1233987.014 991832.4494 5576853.225 0 438403.6617 2985206.765 0 2309075.091 0 0 0 0 547402.8624 0 0 0 0 0 0 201143.2859 0 0 0 0 1437073.521 1816504.285 2341597.178 0 0 487478.4895 1518426.857 0 341741.1422 0 0 0 0 630078.9576 0 0 0 2077518.353 1016722.177 0 3453392.476 2099791.325 865668.1305 0 0 403.1108_22.3 C07317 Sulfinpyrazone;Sulfoxyphenylpyrazolidine M-H Unique InChIKey=MBGGBVCUIVRRBF-UHFFFAOYSA-N 403.1108 22.3 3 403.1489_276.3 0 0 0 0 2636981.976 0 3057202.238 3058545.96 0 0 0 0 0 0 0 0 0 0 3244797.421 0 0 0 0 0 0 0 3267621.446 0 0 0 0 0 0 3167776.597 2647580.763 0 0 0 0 0 3440087.085 0 0 0 0 0 0 0 0 0 0 0 1358648.822 0 0 1433303.458 0 1384486.35 1480651.416 0 1459739.547 0 1462229.51 0 1502156.954 0 0 1509427.711 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 58482620.65 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2358377.232 0 2969685.507 0 0 7230261.579 0 0 0 0 0 0 0 0 0 0 3125158.495 0 0 3011324.045 0 0 0 4294181.208 4115248.087 0 0 2760231.412 0 2968663.237 0 0 3303988.985 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2646851.121 0 0 0 0 2439134.924 2499760.846 0 0 7296410.827 2505357.398 2737482.15 0 0 0 0 0 0 0 0 0 0 0 0 2062730.275 0 0 0 0 0 0 2912220.223 0 0 2264583.694 0 0 0 0 0 403.1489_276.3 C12220 Myxochelin A M-H Unique NA 403.1489 276.3 3 403.1565_276.2 67739513.94 62365225.28 46304972.14 47582688.57 58704023.19 62870698.62 107001887.1 98930646.36 108064346.5 111768153.6 96810438.43 104339645.4 107373823.4 95871721.25 119258904.2 107528176 107396275.4 113659602.4 113366188.8 113947321 109507496.9 101753872.6 114962648.8 116401585 69356751.44 70954824.68 106578498.1 115234832.2 111324277.2 109535327.1 115941373.8 119470017.7 118583946.2 122715575.1 112712483.6 94613242.99 117609248.6 117349554.8 122806718.8 120403483.8 109103187.9 114842710.3 109512236.2 104758839.2 68086127.14 67860277.91 67508562.07 67684820.63 83148106.92 73174612.72 59820054.02 60628156.3 56383279.55 57523226.62 106699267.2 111199744.4 100279492.9 108253486.3 109340020.5 104189730.5 107220592.6 99139013.33 103168918.5 117500354.4 110091258.8 107441734.7 109842389.9 122631735.4 0 114207440.3 108024332.7 107008237 62506514.07 59276682.48 106780362.6 120436683.8 110192794.1 122864939.1 113826069.2 108703305.3 123879270.7 118984385.2 106735255.6 114520036.4 106222928.7 122028416.7 109116031.5 114835144.5 109195514.1 105732035.9 118783498.6 121637157.2 60451919.13 58741769.51 64647955.81 63465961.24 74791240.63 92990394.63 60630096.15 60314124.54 52385906.14 52361124.18 108335251.8 111114112.4 117954470 113245677.9 109074187.5 122104085.3 105840829.4 114545738.4 103825813.9 100642181.7 100557851.3 102191907.3 106938143.1 116199276.3 112074690.1 98614620.03 103342281.6 108449756.1 58408252.74 58008047.14 106429164.6 114985664.7 112447170.5 106329295.9 109856057.5 110999202.9 121132162.4 119411887.9 115576198.5 112691338.3 114224019.9 113122106.9 112067699.4 107155798.5 112326209 113030308.5 116055689 114944797.7 52981404.65 52743095.29 61202843.5 59618585.42 90400678.15 76136157.73 59539692.22 59604391.23 62970390.8 60639866.36 111634827.4 108373741.2 103724188.2 115852539.1 114114357.5 111736461.2 109043813 117754746.9 112977624.8 113405425.6 104519734 103218218 111241009.7 110810414.9 107630671.9 112841694 107072182.8 68658366.52 68997983.03 105461947.9 107394605.9 104993043.4 112985167.1 108467818.8 114177143.1 118088642 104597857 110265160.3 83020985.47 110609590.8 91161386.46 113000507.7 112465979.9 124913181.4 117802394.8 62024243.27 57699494.49 65839618.2 63336515.84 84361467.41 95542664.08 403.1565_276.2 C10511 Osajin M-H Unique NA 403.1565 276.2 2 403.1871_183.9 0 1666658.833 810839.9259 920244.6794 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1021797.065 999207.7492 1602825.205 1289594.988 670712.781 962695.2472 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 0 0 0 940684.2141 888563.6383 1239325.858 930267.6896 839140.2444 754219.8474 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1098233.868 763681.9789 1052250.302 1234898.12 823203.9492 679163.7589 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 898067.5755 771143.8656 1446921.495 0 403.1871_183.9 C02010;C06658;C08271;C09056 Blasticidin S;Proclavaminic acid;Proclavaminate;Coprine;N(5)-(1-Hydroxycyclopropyl)-L-glutamine;Ammoresinol M-H2O-H;2M-H;2M-H;M+Na-2H Multiple InChIKey=CXNPLSGKWMLZPZ-RVGWYLLONA-N;NA;InChIKey=OEEZRBUCLFMTLD-UHFFFAOYSA-N;NA 403.1871 183.9 4;4;4;4 403.2069_91.4 0 2215059.293 970693.6027 727200.7601 0 0 0 0 0 0 0 0 268686.7058 0 0 0 0 111362.4449 0 0 0 0 0 0 0 0 102082.2949 372239.9699 0 0 0 0 124462.0203 107491.6575 0 0 0 0 0 0 0 0 0 151099.0791 0 0 1760982.783 1182581.736 2485372.576 1925614.95 1895503.494 1417902.469 0 72927.084 0 0 0 0 0 72496.253 0 0 0 0 0 0 0 0 0 0 14068.24422 0 0 0 0 0 0 0 0 0 0 0 0 0 119202.7686 0 0 0 0 0 0 0 0 0 1469933.545 1680154.537 1708073.192 2158791.983 2057093.698 1970894.738 0 0 0 0 286879.3368 0 0 0 0 0 0 0 0 225837.7832 0 65286.20641 0 0 0 0 0 0 0 0 95332.5416 0 0 0 47300.2894 600577.5765 0 0 958434.8907 0 0 0 0 0 0 0 0 0 1672981.173 1301604.845 1302455.264 1679255.779 1155942.571 1451121.546 0 0 0 0 0 0 0 0 0 0 1603945.954 0 0 0 0 0 0 0 0 0 0 0 179614.7007 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1526617.323 1363729.467 1944540.935 0 403.2069_91.4 C18509 Dinotefuran 2M-H Unique NA 403.2069 91.4 4 403.2073_184.7 0 2094045.561 1383509.312 1465733.489 0 0 0 0 0 0 0 0 0 0 0 0 0 55354.57684 0 0 0 0 0 0 0 0 2354555.833 0 0 0 0 0 147741.1933 0 0 0 0 0 0 0 63750.17513 0 0 2739691.801 0 0 1529591.066 1049286.506 2087658.354 1920429.96 1785982.985 1046889.068 0 601214.3104 0 0 0 0 0 55372.03327 0 0 0 0 0 0 0 0 0 0 7360238.936 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88480.63888 0 0 0 0 1860456.717 1936191.015 1816064.149 1068820.442 1081975.359 1274228.226 0 0 0 0 0 0 0 0 0 0 3763079.975 0 0 0 0 5868297.662 0 0 0 0 0 0 0 0 7039.867914 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1378647.987 1182552.726 1074842.494 617627.1178 1435965.288 1444430.267 935118.2025 0 3720681.094 0 0 0 0 0 0 0 0 0 0 0 0 3837482.525 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1932223.814 1173661.657 1747241.415 0 403.2073_184.7 C18509 Dinotefuran 2M-H Multiple NA 403.2073 184.7 4 403.2073_277.2 0 1917363.011 0 785634.7371 0 0 0 3230755.504 3830390.761 0 1914608.654 3044847.839 0 0 5730947.253 0 4404413.435 3753771.399 4524677.384 0 0 0 4048556.692 4431031.118 3415736.352 2099721.838 3767271.832 2840442.974 3846126.925 0 0 0 2704235.349 0 3481463.633 2867062.055 0 1541447.132 0 0 2797347.612 3983347.727 2359347.727 4917220.985 0 0 3327719.797 1113782.337 1744732.734 1932389.95 1828182.979 1680644.271 3065219.417 1930971.734 6274236.861 0 4190372.362 3248969.355 0 2309502.452 3512453.395 3014882.723 0 0 0 8252634.2 0 3202320.255 1028815.215 0 2246359.512 0 2472007.755 2552840.51 3249466.508 5479880.259 0 0 0 4770322.599 3498219.068 4576594.987 3845213.266 0 3085480.114 4064354.373 0 0 2976379.038 3064568.252 0 2048283.275 1811505.529 0 738364.5156 1120644.7 1533698.869 4178205.022 4966568.563 1872207.431 0 0 4168856.828 2283188.817 0 0 0 4200956.53 0 2333201.785 4342581.387 0 0 1459601.885 0 5064456.79 0 0 0 0 0 0 3773800.904 0 4493191.114 0 1223319.84 0 2425583.518 0 2916725.128 2630824.156 2966795.69 3588235.278 0 0 3015145.623 0 4161370.529 0 1543794.188 2527316.965 917414.9292 1767915.677 2872680.529 1258088.074 1057802.495 3223522.908 1403572.561 2749036.975 2326592.753 3322539.064 3382318.502 1854855.278 0 5665020.465 5307830.558 0 0 3810221.121 2169659.871 0 4153364.419 0 0 0 1873877.933 0 0 3000142.963 0 3791323.413 0 0 0 6856526.97 0 0 0 0 0 0 4727314.747 3238536.901 0 2262722.44 3681361.335 1433841.817 963850.5386 2581229.652 2779635.847 403.2073_277.2 C18509 Dinotefuran 2M-H Multiple NA 403.2073 277.2 4 403.2512_274.5 14721423.12 6428412.119 6379648.948 6466201.145 2702613.554 0 0 0 11375413.45 0 2782826.862 0 10090084.14 8429076.423 0 0 7604527.918 15562337.71 0 0 0 14038445.13 11993205.1 0 0 0 14822035.45 0 4814663.13 7696558.107 6971282.958 17983515.17 8659228.933 0 22551567.31 0 6792414.328 0 16763342.22 17343016.37 10512260.13 0 10724241.45 10955769.12 0 0 11926667.82 16646061.27 0 2639313.76 7723851.384 0 0 9536220.967 0 0 4191874.239 12191593.33 0 9767590.93 12550543.23 0 3365062.902 9332291.498 11973228.92 0 0 4095195.806 0 10564466.77 4579369.545 15306435.86 1101094.292 0 8400687.129 0 0 0 19474930.97 7152160.274 7787372.007 21504919.43 0 0 0 0 18248528.8 11575357.21 16108370.59 10556810.98 0 13211912.95 4973982.701 5300340.437 16491777.38 13711152.35 7797668.525 7567265.115 0 0 0 0 9639047.627 0 0 0 0 5969020.517 0 0 5460622.423 0 6907688.425 14039544.06 0 0 10841586.4 7708266.441 0 0 0 0 11122154.76 0 2232040.291 0 7650202.407 13609795.84 0 0 0 10750909.22 0 14687750.38 9727138.709 0 14087431.52 0 0 9215609.161 10778530.12 0 17428892.28 7744280.333 6215822.031 8413394.029 9651977.063 10548862.42 0 0 0 19518384.34 850742.9148 3701546.969 0 0 0 0 0 0 25497677.19 0 7472764.988 8331917.481 12627065.61 13162218.11 17386453.99 0 0 15446005.58 0 13658632.72 9953202.39 12874424.01 0 0 6164694.396 0 5370292.798 0 0 0 11173039.84 9495940.651 0 0 0 12874201.06 12019196.07 16776449.05 6479316.568 403.2512_274.5 C07074;C15568 Lovastatin;7alpha12alpha-Dihydroxy-3-oxochol-4-enoate M-H;M-H Multiple InChIKey=PCZOHLXUXFIOCF-BXMDZJJMSA-N;InChIKey=ZZUMXQCSMJCDDC-DFQOQHGMSA-N 403.2512 274.5 3;3 403.2673_203.3 2439403.388 1031382.762 0 452210.4617 1704569.185 764874.807 1873863.873 7534581.409 1219449.69 0 0 0 2194142.318 0 0 8866017.445 3076064.474 2077855.662 0 0 0 0 0 0 2598462.552 0 2136626.418 0 0 0 0 2393837.731 2165321.101 0 2490244.433 0 0 0 2360767.137 2237533.396 1777152.405 0 0 0 0 0 0 0 0 1846872.952 0 0 0 0 0 0 2220972.911 0 0 1894267.443 0 0 2167134.37 0 2700889.212 0 0 0 0 0 0 0 1308217.398 0 2112638.159 0 0 0 1897919.902 0 0 2269098.775 0 0 0 0 4151874.458 0 1879312.79 1915654.022 0 2284291.066 1222483.865 1054085.012 0 1603638.568 0 0 0 0 0 0 6848323.499 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3435927.101 0 0 0 4709916.131 0 1771184.686 0 0 0 0 0 0 1970694.353 0 3898074.533 0 0 1873943.842 2159546.382 1743977.585 2898533.272 0 0 0 2453612.495 0 0 126255.23 495804.2384 467221.5528 0 0 2036395.888 1559396.568 0 0 0 0 0 0 3947373.759 1469675.016 0 2186224.242 3165064.219 4428762.384 2255311.03 2001740.151 0 0 1624412.279 0 0 1687950.594 2495192.525 5774292.914 0 0 4200161.499 2640960.679 1204502.502 5572279.577 0 0 0 0 0 0 0 0 887964.5023 2025149.462 403.2673_203.3 C12288 alpha-Amylcinnamaldehyde;alpha-Pentylcinnamaldehyde 2M-H Unique InChIKey=HMKKIXGYKWDQSV-SDNWHVSQSA-N 403.2673 203.3 4 403.285_216.6 0 4093020.477 4023289.428 4547117.03 7734017.299 6027393.644 4694626.22 5844159.631 4239325.736 0 3704257.763 0 5019271.931 0 0 3991136.443 3565646.636 4680942.398 0 0 0 0 0 0 3938067.722 3677218.938 0 0 3626144.977 0 0 4321874.026 4515680.993 0 4359926.172 0 0 0 0 0 0 0 0 0 0 0 0 3128863.598 0 3757449.214 4395782.247 0 5408777.814 6587354.452 0 0 3237819.643 0 0 2355378.14 2108546.406 597468.9132 4079279.147 0 0 0 0 0 4290644.996 3807966.624 0 0 4892158.585 3008462.444 4127941.212 0 4621975.451 0 3096122.006 2612663.492 2689209.915 3414380.614 0 3343340.285 3711591.507 0 0 4102012.779 4906056.412 4696183.858 0 4534810.622 4502057.423 3756520.8 9588367.638 2562015.439 0 3223478.885 3531305.469 0 5688507.062 0 0 0 2448300.443 0 0 0 0 0 0 0 0 3584010.474 11201383.96 0 0 3926828.532 0 3968024.541 5105152.029 4789796.933 2396956.036 0 4239487.265 0 0 2424867.21 0 2818160.17 0 1611343.534 0 0 0 0 4336471.818 2854548.862 3278845.509 3102810.388 4372083.965 4227904.924 0 2813499.023 0 2814473.444 3587432.325 3214705.358 8762283.39 7655895.614 4890876.138 3302668.635 2799890.412 0 1629052.942 0 3665847.51 0 2601783.387 0 5422754.883 3385489.251 3618695.808 3657360.096 4684729.11 3032165.67 3793931.583 4850342.414 3125854.098 4565355.872 0 3857743.217 4426476.372 4592440.48 0 3115935.538 3740432.914 3821773.939 5194324.223 4550634.627 0 4561482.775 0 0 0 4438016.44 2520032.853 4257002.795 3789401.048 4395119.702 4954675.803 403.285_216.6 C14624 Androstane-317-diol dipropionate;5alpha-Androstane-3alpha17beta-diol dipropionate M-H Unique NA 403.285 216.6 3 403.2938_252.9 7018716.676 0 0 1975221.256 718598.0101 0 1372481.476 1407822.166 0 2819212.427 976852.3982 0 0 0 0 925306.6051 1330641.89 1316970.784 1204243.356 0 0 0 0 0 0 0 642837.6817 0 0 0 1393331.956 910743.0804 752490.1011 0 1007731.7 2358248.051 1429159.306 1538790.236 896676.3269 811670.7474 0 0 1394867.354 3612640.532 0 0 0 0 0 0 3077626.115 5302238.831 0 0 1352458.99 3528191.519 1060692.381 1012629.218 1228286.596 1045323.471 1112944.907 1190926.451 1961321.705 0 1430143.241 3527758.993 0 2263384.296 1220377.56 1355930.069 1292618.604 3220659.025 375945.9558 0 1120674.439 1746716.665 969135.7569 1741290.229 1321208.55 1427455.781 1698069.108 1726879.074 1156021.404 0 1279283.802 0 1190099.634 959356.1509 1074805.57 1035837.537 3639691.049 1421511.762 0 1910974.228 0 1590115.518 0 0 0 0 59291.88225 0 1664382.791 0 1509484.746 1766721.263 1361021.613 1861505.489 0 0 0 0 0 1447315.266 1399526.415 0 0 0 1401837.717 1340791.302 0 0 798743.2699 0 1447839.275 0 0 827694.7789 1881294.956 951732.8943 1749193.287 1399304.567 0 1213741.012 0 1154640.321 631735.3018 0 1235301.753 1759176.233 0 0 0 3783018.527 0 0 3033645.941 3418326.196 382009.5116 0 0 0 1212091.791 1549701.627 0 0 0 0 0 1614088.305 0 0 0 1765343.371 1074027.831 1684948.337 206678.2788 0 0 938488.1626 5008606.182 675954.2293 1197868.131 575659.6777 2131100.1 1903439.883 1387338.178 2074884.489 1697342.746 1197484.724 1810025.837 908758.8171 2065591.75 0 0 61747.41945 0 2038404.841 2469316.128 455917.3181 3628208.838 403.2938_252.9 - - - - - 403.2938 252.9 4 403.3045_275.8 9272720584 8146172494 6292891312 6416156015 7518176343 7951426661 13449754488 13443932420 13748220373 13983059293 13574283726 13621346115 13659361159 13137670354 15077412049 14375252998 14083050119 14364162334 14883966140 15018231888 13945604413 13523874594 14598196575 14972729934 8998978635 9183462504 14879733794 14489587876 13900102923 14091824411 15247485559 15048195816 15314150123 15006248946 14921267890 11998195152 14664073839 14910311434 15751529770 15549832272 13998686178 14523074545 14017074086 13233437004 8886761059 8672366079 8578576729 8273838370 10463184415 9454291406 7760157972 7849402690 7318816723 7415284892 14045579844 14472607420 13740479169 13741587619 13538546655 13618634963 13958974175 13055749281 13334348328 14893691711 14287301964 14561444279 14884803862 15391919155 13768823806 14453740787 14556643131 13526535358 8035246363 8012903524 13768391842 15611300047 14114064394 15505532381 14359530089 13142062455 15735175543 14654234059 13666576011 14713145919 13527536032 15114913105 13904007356 14650483161 14174096455 13984792173 14769370307 15070511362 7591833881 7398917742 8042519010 8102241282 9660541237 11811403766 7929889907 7894863853 6918562872 6901820795 13951762225 14131437722 15103793174 14774989654 13797425561 15986494239 13668768879 14450691658 13110287215 12824239508 12661974507 13062985659 13817701756 14996780282 14812391767 12929050841 13301508339 14072851481 7799854215 7749224473 14825203094 14671245954 14251243340 13437337624 14091485127 14176162987 15571311124 15331850546 14514901135 14299714113 14609565874 14655101142 14444810161 13873469960 14398736566 14597126724 14902191877 14722578402 7138769843 7047007658 7990083000 7953071083 11576232517 9732712513 7631247325 7584863224 7979787259 8061080102 14120861222 13836327342 13296548843 14742044069 14593331064 14215268043 14077416197 14841551969 14477925099 14340852223 13583356023 13153184171 14158682605 14267209967 13767403714 14566487282 14551006170 8796316942 8774119440 14263836070 13759807600 13564278290 14593337749 13947717478 14718876453 15170680418 13422933744 14136602224 10520801946 14036004810 14280642183 14277053274 14411283969 16258302037 14962163124 7867699098 8149646659 8408903811 8436678599 10723653345 12097677914 403.3045_275.8 - - - - - 403.3045 275.8 4 403.3569_281.8 0 0 0 0 0 8506128.264 0 0 16622253.82 0 12905218 8678726.578 17360444.99 0 0 10416213.26 0 0 11434841.97 0 0 0 11053347.28 0 2775862.644 0 0 0 0 0 0 23398964.75 11481134.32 0 14105514.04 0 0 0 13088699.66 5600927.038 0 0 0 22716881.15 0 0 0 0 0 0 0 0 0 0 0 0 17152387.35 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14857339.78 0 16736459.49 0 0 0 11414844.85 0 0 11909902.04 0 0 15559242.41 0 0 0 0 15364808.27 0 0 0 0 0 16730495.19 0 0 0 0 5416710.396 0 0 0 0 0 0 0 0 0 0 0 0 16758532.55 0 0 0 8826198.57 0 0 0 0 17050452.87 0 24628068.28 0 0 8546253.67 7717536.412 13002000.83 27280413.27 8487058.984 0 12997553.19 0 0 14405343.36 6245172.042 0 0 11711797.82 0 0 0 0 0 5910962.249 8308541.626 10316216.54 0 9040812.572 17482987.06 10049932.2 0 0 11697389.89 0 0 0 0 17386154.95 0 12766822.9 11480786.35 16836189.38 8129618.407 10828668.93 0 0 8623060.583 0 0 0 18590429.93 0 0 10319702.9 0 0 19561570.91 0 0 18489322.78 0 0 0 0 0 0 13130621.7 0 403.3569_281.8 C05424;C05452 5alpha-Cholestan-5alpha6beta-diol;3alpha7alpha-Dihydroxy-5beta-cholestane;5beta-Cholestane-3alpha7alpha-diol M-H;M-H Multiple NA;InChIKey=APYVEUGLZHAHDJ-TVRYRFOISA-N 403.3569 281.8 3;3 403.4025_276.8 845457.4631 1096788.894 1209296.132 698664.0873 909961.6395 0 1596451.762 2107469.496 2237474.786 2323653.876 2661336.293 2225710.987 2086205.237 1675905.689 2483010.839 1801761.953 2169572.3 3882450.951 2852663.252 2365111.417 2052941.29 2351698.97 2486939.471 3357201.469 1768658.709 1666249.691 2182968.102 2428898.167 2397161.478 1680923.806 3143262.349 2835643.006 2456849.135 2508802.494 1985375.707 1444404.81 3447672.209 2178080.127 2134697.871 1317689.641 2363340.233 3229913.794 2873762.502 1454936.356 0 0 1399543.076 923241.3625 1694130.064 1771272.805 1634666.331 1511552.069 1283442.329 1547288.705 2691406.823 3708960.553 1604039.772 2692580.259 3300552.357 3306353.79 2364844.297 2585934.335 1738897.895 2224279.635 2772378.317 0 2948392.395 0 2585027.841 1874691.346 1983549.165 2290723.784 553598.6341 0 2203589.337 1759286.874 2772943.252 2918308.274 1974856.204 1827321.427 2330839.219 2146255.433 1373467.987 2488632.805 2242551.614 2318041.53 2824736.011 2570569.251 3130282.364 1751781.765 1699563.484 2274333.073 612497.1183 630168.0419 887778.5906 0 899516.4322 2690346.209 1417444.149 1986031.916 1089556.563 1195550.558 2711852.74 2611026.986 2393683.218 2652110.203 2377202.26 2245077.318 0 2611150.286 2082361.538 1033973.432 1181602.713 1471538.861 2287659.118 2785429.985 2511598.567 2042553.123 0 3798970.626 0 1104224.456 2156942.248 2311378.335 2088314.066 2671806.354 1980962.047 3278495.896 3129568.036 2312178.346 2861027.775 2377849.057 3488550.589 2230173.755 2273713.382 2786844.578 0 0 697935.9729 2446439.08 800782.4644 1212943.129 1434318.401 957304.1024 1671484.496 0 0 1277799.759 961272.1644 933358.123 2868591.451 0 0 0 0 1675456.606 2294423.185 2157011.364 1865932.627 2433851.106 0 2492072.711 0 3060654.014 2176082.688 2742517.652 1843830.713 0 1499942.436 0 2588683.523 3046909.799 2972964.645 0 2021721.581 2545807.007 1048182.387 1957925.891 0 2058035.695 1933669.953 0 0 0 0 1635278.333 1009500.3 0 1785969.913 1880209.636 2196010.636 403.4025_276.8 - - - - - 403.4025 276.8 4 403.4437_276.3 0 0 0 0 0 1607129.585 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1034636.087 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1658858.91 0 1523434.136 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 1700055.644 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 1279467.159 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1295901.213 1172432.884 0 872318.4171 0 0 0 0 0 1167852.66 0 986412.1503 0 0 0 0 0 0 0 0 0 0 1378558.475 0 0 0 0 0 0 0 1271874.559 1788999.212 3361007.237 1844437.224 0 0 1546093.174 0 0 0 403.4437_276.3 - - - - - 403.4437 276.3 4 403.4522_275.8 69213848.2 56288036.35 45831652.32 47155185.53 52600850.29 55649623.42 92305751.43 106063119.9 106700008.3 111628992.9 105706668.2 107581516.5 106659357.9 104768502.5 118291241.8 102600054.1 110246335.6 113785758.6 111748256.1 124339017 102417427.3 104006056.3 104890670.1 103528493.1 64620913.81 69866753.6 112582438.6 105965177.8 110353914 93430576.33 120874845.8 120436887.8 116723794.2 119551170.7 105834413 91638500.48 114730912.3 120112279.6 107059372.5 110796171.7 110365499 104261511.2 107536837 99541372.43 67173406.65 65795120.5 66519237.67 59422629.74 77604055.62 72440467.19 61400013.25 65164689.79 61497508.21 59221897.66 90820851.68 103124125.7 105820060.1 107173346.2 110565192.9 103726889.2 102881073.3 94890531.55 102751790.9 114884489.8 110003782.1 105755357.4 112253146.3 113984602.2 111276784.8 115939339.8 114611138.5 87719553.26 67371095.38 66953637.9 110650524 120317146.5 90836657.16 121930065.5 90995978.81 104171973.8 99446540.09 118752845.2 109863515.8 117344434.3 110381732.5 116442607.9 107089411.5 114706092.5 90843073.63 109741088.6 95759801.79 96730814.52 65058447.54 63561380.58 68930178.35 54875761.65 74122523.55 94895172.06 57356674.03 61067840.26 53147335.69 53202098.25 110661043.8 100360987.5 120916232.1 110294550.6 103478891.8 116150401.3 100473591 102212363 104713176.2 102373637.6 94812122.2 101085521.9 100295219.4 111882915.7 115438660.5 101613713.8 93247860.58 108618904 55367273.32 55082995.99 109121689.2 111445479.5 105263738.1 100561174.1 111842059.7 104933626.3 124164835.9 113496979.1 110203002.6 107875821.1 109260788.1 113010637.5 114350589.7 107672357.4 107641868.1 107746603.8 117157537.9 109916418 53757935.06 49866305.87 52929734.16 49474350.32 91952942.05 69462494.11 55868674.5 50317287.84 59405204.45 57039211.6 110313849.7 102281829.4 97371627.45 108161265.3 107748710.3 111088118.2 110491432.4 116594359 106310550.2 111759352.3 105888270.3 102196860.3 97476501.73 105534659 107472400.7 105979804.3 113479940.1 65135278.48 65202740.34 110825889.8 101134631.1 104444255.5 113235323.9 108177924.4 112786856.9 117340612.5 103594383.1 102069932.4 79366652.46 102768262.2 110801262.8 112017053.5 112564436.2 124466249.8 116706172.5 57855644.74 59970728.38 57766652.6 62416757.38 81939750.27 94470072.87 403.4522_275.8 - - - - - 403.4522 275.8 4 403.8586_150.7 0 201222.6189 198630.5742 0 126464.9155 123341.1737 0 0 0 109796.9523 0 0 0 447489.1813 172631.5909 0 103464.6289 97104.53659 0 0 100838.1712 0 138788.6697 0 0 94291.19279 112026.2981 0 0 141352.2641 0 127144.6564 0 0 0 0 0 0 99579.37281 210952.6248 0 0 114248.4888 121099.5619 413610.9954 87494.80563 0 206628.8592 135623.0191 373000.7144 236282.944 214508.4447 0 52613.92638 0 0 0 0 0 9467.989077 0 67668.93514 0 190833.1814 0 92694.03983 259552.4445 125722.5603 231210.9984 64629.04552 125677.1754 279407.2695 75706.3896 0 168657.6018 0 57661.19853 295796.0908 83826.86966 258989.4553 157364.4992 149036.9054 161056.7071 0 190291.0837 0 99503.21968 0 0 0 443761.939 68366.81844 311611.8374 177432.7414 243091.7637 144236.1886 212214.3447 222284.2559 208708.3722 316733.5856 159507.229 0 308166.6722 274327.1706 168945.7811 202193.0267 88598.84367 41247.97186 0 0 148233.2119 130648.1424 0 259308.7203 34933.04165 275364.6763 347099.0472 94433.62344 168743.6032 0 145045.2526 216879.9194 132984.7336 102880.4992 88025.80068 126583.609 107137.6921 156569.5684 0 26823.89286 0 181722.1191 0 371632.1968 252524.7444 122055.4941 57873.97428 0 0 0 0 77611.965 176627.6594 102740.0146 0 150673.1388 0 104651.7213 138868.5444 246807.4066 11021.23343 93966.67609 162793.1975 255023.0121 296493.187 172312.276 204072.3186 0 185546.2092 78783.93577 78251.37142 0 0 361386.1532 0 26569.0568 127822.6359 105431.6516 202315.7293 224885.8357 239929.178 0 0 188848.1081 236050.1888 220913.4294 238593.8383 0 274928.2595 0 91496.94528 225243.9342 0 174295.4235 254743.1975 105009.2379 128700.494 0 0 0 0 403.8586_150.7 - - - - - 403.8586 150.7 4 403.866_154.9 735064.1203 0 0 0 402314.4168 295885.7982 939516.391 957671.4432 411765.9477 697302.4555 463004.1163 573714.4001 604735.5413 668366.9791 774521.7061 625609.3893 718129.5731 989872.8494 862353.2816 794395.071 809299.4456 550322.3074 932516.2546 798457.6878 705343.6395 522756.2888 939103.282 723539.5807 653081.6226 586888.4549 869833.3773 801100.8713 709560.726 841497.6066 781677.9348 583577.4174 790081.6032 725205.3218 739941.2725 508790.4148 597277.8373 386470.2437 228953.3829 500477.2863 211772.8525 371223.1801 323916.3615 0 0 0 139886.1707 0 807694.4843 899595.6002 754747.1757 909422.4263 642502.2162 906122.368 954821.8975 806882.4754 1073904.792 897149.2337 628913.2655 555456.028 564688.6303 738488.5802 537660.0117 662119.6786 729342.898 787047.8742 746688.1573 690544.1898 952484.7466 1054190.07 728384.8374 592634.2728 598001.9972 491799.1205 717845.2013 601045.4957 683444.8476 659643.9078 628655.7362 606776.4107 738974.5576 528491.3878 727771.5494 684030.0239 746372.1427 649145.3083 805426.4818 719075.0086 566905.5793 602572.8995 169154.357 0 109249.5573 215583.3083 0 0 724132.146 978952.1252 628959.8131 701814.9492 743338.1531 871768.0178 814459.3835 747537.7082 754184.4124 401295.041 580850.5228 814548.3421 522150.434 482232.4213 819367.0648 819716.6013 896018.6868 691022.6162 725160.2871 753623.8944 1148779.628 1150794.974 756870.4901 767323.1272 510473.2384 552781.7186 739708.563 625413.6709 415528.8128 526982.54 641089.2807 771453.4047 660975.0733 829802.3825 430662.4048 725004.4128 729908.9451 599851.4528 645155.0042 702418.372 544862.8276 399165.1514 0 0 0 490253.3989 0 0 674778.0425 808598.0159 617632.9467 1005768.102 952142.5244 1020066.91 889466.5382 756264.4372 814179.0455 671989.2092 919397.1213 870302.4047 729041.3642 675238.1602 493646.9584 326367.4057 609976.0371 852566.3177 793556.9043 874897.1619 1070484.809 392524.0834 364282.3311 437660.8702 796329.8398 294726.8966 491729.7501 601175.1005 695614.1919 356885.2886 785788.0989 422996.7188 406576.4768 452291.6974 369361.3585 427161.6252 621286.3734 398079.7377 447107.806 425749.6293 0 0 646289.875 403.866_154.9 - - - - - 403.866 154.9 4 403.9486_33.3 2397488.721 20947943.36 13856545.51 12288945.55 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 20056922.45 9848788.577 10643647.48 13725144.61 14224675.17 13312173.14 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 29836492.67 15036120.54 12701374.72 15140902.87 11687938.26 11939411.13 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 28577253.45 13470282.52 11312109.11 14254217.07 11989367.28 11291219.12 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 26745388.31 13600946.48 13336878.51 3670410.185 403.9486_33.3 - - - - - 403.9486 33.3 4 403.9672_46.4 0 2402200.258 1454058.904 1595436.67 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 2650195.539 2174303.5 2133000.481 2209201.703 1914571.482 1892258.503 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 3380836.324 2779057.459 2849458.968 2520235.557 2486856.87 2221578.282 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 0 0 0 0 0 0 0 0 0 0 0 4044208.66 3031889.179 2596279.316 2443461.401 2132877.812 1988994.743 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 0 0 0 0 0 0 0 0 0 0 0 0 4066238.756 2860297.38 2681166.02 0 403.9672_46.4 - - - - - 403.9672 46.4 4 404.0916_73.5 0 507064.43 1378556.687 896828.4124 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 835170.1198 1520308.643 865695.4247 618456.0125 869423.7496 1052787.271 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1192622.133 413674.0718 561502.706 591615.2495 685698.5168 1502991.343 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 668943.194 526355.1347 442314.7785 721793.7318 723259.7327 729177.5563 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 760221.1663 797680.5189 805628.268 0 404.0916_73.5 C13440 Cefaloglycin;Cephaloglycin anhydrous M-H Unique InChIKey=FUBBGQLTSCSAON-PBFPGSCMSA-N 404.0916 73.5 3 404.1056_248.2 1939377.258 1168389.096 562071.6582 605810.7803 755532.4137 795351.1445 1865082.768 2046487.574 1731343.346 1812877.326 1878618.978 1675348.95 1790743.871 1505809.956 1778065.191 1603225.082 1414539.951 1744856.33 2026807.011 1992066.847 1837771.211 1820992.212 1933499.606 1976315.353 752409.321 795038.2483 1925616.458 1678432.228 1510289.273 1401338.076 1805312.179 1935572.225 2050348.5 2026252.679 1770669.252 1307216.528 1944658.212 2238543.87 2147753.162 2022099.275 1668288.621 1724757.466 1322672.226 1491042.324 640864.3509 641474.0648 449838.8779 453450.9668 612437.4946 886401.0798 638653.1404 702510.9709 609099.2458 610038.4703 1629634.043 1967062.613 1758202.444 1964824.347 1961464.636 1893690.641 1965211.924 1637682.047 1626487.517 0 1164127.86 1638136.533 1751984.843 1760194.782 1954383.261 2019624.659 1954067.22 1712139.874 759550.9716 728474.7077 1840257.704 2045972.057 1589682.66 1540160.725 1634594.6 1203424.029 1539968.894 1659487.785 1426692.519 1942439.913 1793150.918 2024804.095 1722939.353 1709827.225 1772631.765 1676975.724 2104526.776 2119412.006 719683.2253 614502.9005 352403.7611 354507.4958 942917.5491 965843.7728 416822.8049 440730.1343 526069.933 545754.6104 1508661.04 1771694.687 1884123.39 1897121.838 1768239.634 2199932.68 1965790.342 1609111.847 1455164.359 1338783.06 1299409.904 1332178.551 1559084.663 2101073.325 1989086.291 1612964.478 1653893.738 1909965.207 762569.2322 711032.6949 1878713.895 1940753.564 1755157.566 1583315.642 1875528.329 1564218.97 1841490.93 1698432.748 1785606.12 1663074.523 1900811.028 1906206.839 1834889.081 1605471.689 1804017.483 1752930.597 1826719.725 1913814.417 576728.8337 534818.5518 0 374466.4829 831519.0064 789521.2219 472150.6561 0 629540.7251 578715.8024 1668095.893 1730758.862 1409062.822 1980877.859 1846596.349 1772605.695 1620298.25 1584155.436 1563231.136 1784388.113 1741359.859 1677424.965 1670674.622 1813930.248 1525648.631 1895612.497 2049134.032 721382.0429 757733.9019 1565475.659 1287968.102 1244317.792 1481100.336 1611059.683 1987371.257 1973179.2 1780038.578 1755174.444 3103966.182 1709588.212 1732657.699 1805134.934 1597225.673 1776477.54 1682821.267 523541.7865 632896.4715 0 0 651174.2742 1117634.282 404.1056_248.2 C10990;C11029 Flumiclorac pentyl;S-23031;Fluazifop butyl M-H2O-H;M+Na-2H Multiple InChIKey=IRECWLYBCAZIJM-UHFFFAOYSA-N;NA 404.1056 248.2 4;4 404.1583_275.4 14268127.08 12971634.59 9809283.752 9800982.125 11203043.58 12449136.14 21468170.39 18776616.12 22681909.01 23185663.2 21750623.38 22364446.01 22566590.96 21885973.5 25250600.64 23922532.93 23080345 22562405.43 24006057.98 25156159.69 22501711.5 22155981.74 25101406.73 24912467.01 14103534.76 14384392.91 23640762.5 23912977.43 23210563.68 23181039.59 25011610.76 24888645.36 24661975.77 25141147.82 24033441.06 21407701.47 24301832.48 24116228.87 26092063.59 25595380.1 23308304.28 24183969.61 22634524.02 21782187.92 13397055.19 13673944.33 13781231.95 13269749.96 16962533.51 15980325.24 12542704.43 12670601.63 11420646.2 11848969 22581479.65 22450913.35 22279526.4 22691296.95 22937323.34 22009560.72 22159530.38 19332891.13 20629974.59 24222154.05 21705118.71 23670026.36 22338438.03 26305701.34 23711434.02 24564872.53 24194882.07 23050490.45 12542092.56 11666597.7 23697135.46 25717376.57 22992459.67 26291611.66 23544236.77 22725696.04 26461950.17 25502534.8 22426842.08 23948978.93 22962444.72 24939808.96 22976258.02 24405929.08 23434639.43 22458299.38 24630609.04 24040474.88 12210835.96 11884643.54 13325363.75 12918755.1 13255936.24 20046059.97 12582273.31 12868698.34 10522995.08 10815009.67 23080778.33 22826186.26 25399653.24 24642268.52 22681599.33 25307918.76 22104453.67 24456609.78 22175788.44 21200309.5 20911239.49 21723677.71 22503243.81 24502807.32 23582777.02 20827772.72 21823500.74 22535090.38 11967759.2 11283008.85 24110994.58 24695831.98 23167877.8 22088916.91 22748463.99 23436067.34 27229189 24953186.48 23923434.72 23617486.88 24717248.27 23935377.6 22472925.77 22178532.29 23249733.09 23822101.41 23709669.61 23434702.05 10724118.24 10771133.29 11524387.97 12234392.02 18810037.76 15628598.7 11566548.98 11644102.19 12458467.75 12623100.16 23783965.52 22740177.17 21410506.49 24079039.95 24335796.98 23399359.16 23007933.08 24818636.39 26491844.41 23099436.75 21875923.27 21594026.94 23359592.39 22776792.77 22726324.91 23898898.12 23610942.63 12285046.01 13345598.19 21918455.57 22962137.87 22357737.17 23008732.57 23040902.99 24034062.43 25219444.89 19913666.76 23042764.4 24915937.84 23533476.89 23462719.12 23789925.41 24080181.51 27303774.37 22579246.17 11751412.38 12287894.02 11903105.2 12423615.01 17173380 18782226.84 404.1583_275.4 C10511 Osajin M_[-0] Unique NA 404.1583 275.4 2 404.2544_266.7 0 0 1884310.148 0 1117358.244 0 0 3362137.648 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 651234.8444 1499672.694 178624.0046 361742.7471 657541.9829 730020.5555 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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1382346.941 0 0 0 0 1579523.126 1033472.123 1392356.449 560228.6084 595130.8278 555267.9455 287794.6559 502663.7299 0 0 0 0 0 0 405.0407_49.1 C16411;C16412;C16413 4466-Tetranitro-22-azoxytoluene;2466-Tetranitro-24-azoxytoluene;2266-Tetranitro-44-azoxytoluene M-H;M-H;M-H Multiple NA;NA;NA 405.0407 49.1 3;3;3 405.0854_74.4 0 1769879.258 2491524.226 2606745.43 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 3450236.097 3081291.271 2198553.357 1180264.043 3027928.934 3156071.971 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 2429094.798 2823466.837 877618.5047 1065199.128 2990412.513 2932863.574 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160818.2918 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2822213.95 2567394.815 1159839.116 1034179 2924266.904 2673678.161 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 3012143.153 3144286.459 1185473.484 0 405.0854_74.4 C10075 Lancerin;4-C-Glucosyl-137-trihydroxyxanthone M-H Unique NA 405.0854 74.4 2 405.1889_50.6 887560.2945 2861113.408 2407426.042 1844304.26 0 0 322335.1661 392650.9134 364116.6385 256217.1653 515167.01 805100.0481 1588247.32 1696606.717 698529.0411 378282.0056 509635.9046 421678.9421 990850.187 279921.2639 1210411.001 494469.0503 74847.90343 295566.3548 0 0 241556.5066 3416815.741 986843.1202 511731.9819 315887.8481 300830.3131 1138597.496 780539.0098 601055.8541 728614.335 626638.2303 248181.5032 295287.4649 312376.4922 0 904759.4799 639484.777 577076.0809 0 0 2574137.86 2688201.428 3210448.723 2697071.998 3390245.222 3507491.372 250506.718 234527.7403 726406.1002 1393179.448 326624.885 309582.2497 652284.9704 2327074.872 280676.2818 349306.3124 0 0 0 0 598698.5283 296835.6057 264391.2011 488123.0113 0 472941.442 259893.2622 0 0 551838.984 0 1102260.712 1028014.997 613214.1395 538185.0828 598078.9544 897320.7446 536232.4204 838698.674 1038474.744 897704.5455 639533.4702 761604.2595 685808.2708 624801.0082 834270.5628 149652.4826 0 2993271.514 2022179.889 2500808.075 0 3217872.898 3134528.044 0 0 969626.1058 838161.7374 1027445.445 141255.4119 487725.143 344146.383 674070.8949 0 721516.1758 522807.3241 451333.9717 1102334.638 348794.7522 328891.6618 976732.6753 309488.0653 708078.4575 0 0 25505.78123 678525.2012 2119107.861 1294727.509 639781.1722 313564.6344 468133.9246 727628.9518 1400426.173 489456.7499 526826.5471 2771811.876 1284201.566 825347.3477 397024.5961 1390007.651 1005148.565 844765.2808 242134.4995 0 0 2997313.054 2901435.971 2311661.55 2610677.972 2020015.425 2989209.814 227331.2485 213830.5006 853292.962 556347.8827 411013.8208 624882.8122 560474.6907 413675.209 582720.8292 882759.1363 2047400.095 348881.1811 366473.0493 518414.99 789322.315 488193.3954 510449.267 0 787069.3729 218317.9433 234585.9475 1110646.776 1326717.141 371285.6096 231542.068 541762.6694 551259.0407 684809.6381 0 336559.8383 733681.7822 984169.5354 414532.3994 576075.555 445563.0314 267461.0756 0 0 0 2974435.404 3059943.727 2777901.123 3135118.979 405.1889_50.6 C09486;C17033;C17034;C17052 Isomontanolide;Nigakilactone K;Nigakilactone L;Picrasin E M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA 405.1889 50.6 2;2;2;2 405.2211_253.2 0 0 0 0 0 0 0 0 800825.3529 0 604308.3461 466425.4739 0 384882.1289 356917.9302 696349.3787 298020.1174 355563.5437 0 459676.9604 0 252972.7818 384027.3432 0 629524.8852 572849.6887 724643.0306 725845.195 0 0 768650.5433 677142.5049 484021.6557 0 0 1376689.828 0 831984.0475 0 0 258284.0757 0 786701.0784 888982.7702 1608357.854 1244583.734 0 0 0 0 0 0 0 0 0 0 0 442418.9748 0 719969.2335 0 1124552.888 665829.4 0 0 0 1121350.411 0 0 966983.3414 1012131.619 343892.8498 0 748111.7461 0 517557.6009 0 0 0 547817.7682 0 203387.84 0 310769.2761 0 0 0 0 0 448354.5732 913069.7609 0 1167879.633 337680.4458 0 0 0 0 0 0 0 0 0 0 0 782233.9533 0 0 0 0 0 0 391452.3555 0 0 0 0 0 0 0 430575.1382 317679.6189 0 0 0 638282.9003 0 0 373960.8443 0 0 0 922644.494 0 420086.9203 0 527774.7529 0 812771.7878 804955.9054 474563.5291 620801.1629 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348795.5663 649663.0917 0 0 216763.4461 0 0 0 0 0 0 0 0 0 0 0 0 0 0 937247.2538 0 0 0 0 0 0 0 405.2211_253.2 C08932 Bayogenin 3-O-cellobioside M-2H Unique NA 405.2211 253.2 4 405.2263_195.4 0 3995131.418 3495124.642 3857193.107 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 4200421.982 4176245.734 5859462.266 3715384.796 4440973.592 5069001.02 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 4926411.567 4316732.519 3041326.984 4753605.862 3783066.336 3789410.815 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 3884562.893 3998693.852 3704448.178 3647728.27 3429105.288 4039571.934 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 4708746.224 5342970.131 4360660.888 0 405.2263_195.4 C01844;C04083;C08435 Pravastatin;N6-(delta2-Isopentenyl)-adenine;N6-(3-Methylbut-2-enyl)adenine;6-(gammagamma-Dimethylallylamino)purine;N6-Dimethylallyladenine;Triacanthine M-H2O-H;2M-H;2M-H Multiple InChIKey=TUZYXOIXSAXUGO-PZAWKZKUSA-N;NA;NA 405.2263 195.4 4;4;4 405.2393_202 0 0 129435.094 0 0 0 0 0 221214.7898 0 167996.445 0 0 0 0 114742.8152 0 0 0 0 0 0 0 0 0 0 0 89053.71244 0 0 0 0 0 312811.9892 0 270635.6182 0 123511.3633 610751.0218 377344.3448 0 0 0 67287.71071 0 0 300225.4368 0 0 0 0 0 0 0 0 155956.702 0 0 0 0 0 0 0 0 0 0 0 0 0 103274.3267 0 0 0 0 0 236903.8286 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242429.5619 133680.8261 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154416.2178 0 0 0 0 0 0 0 0 238695.7402 160381.1467 0 0 0 0 0 0 405.2393_202 C13674 1-Naphthylacetylspermine M+Cl Unique NA 405.2393 202 4 405.2471_190.1 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 204899.7726 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 576240.9929 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248713.408 783151.1304 0 0 0 0 0 0 349957.2881 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 71353.29897 0 0 0 0 0 0 367014.5162 0 0 0 0 0 154047.5844 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211829.7367 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264637.4107 0 0 0 0 0 0 0 0 0 153552.1807 0 0 562012.7973 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 453751.5382 0 0 0 0 0 0 0 405.2471_190.1 C08155 Nandrolone phenpropionate;Nandrolone phenylpropionate M-H Unique InChIKey=UBWXUGDQUBIEIZ-QNTYDACNSA-N 405.2471 190.1 3 405.2652_196.7 698098.1137 2265568.124 572351.1052 411742.4625 0 0 625664.9127 660510.7196 0 0 0 0 0 567361.9159 0 534872.7711 666691.5324 0 0 0 0 0 0 0 713729.8105 0 778840.9011 589763.1274 0 0 0 0 0 0 0 0 956835.4756 821415.8771 0 722033.2143 0 0 822959.0401 766762.436 797770.8614 806236.8662 726905.8009 644286.9824 1106325.555 1821524.334 250359.3179 343557.0733 325278.3005 0 579630.7209 488979.8273 596768.4649 585871.2063 654628.1067 607727.8573 676982.2921 825990.052 1099698.126 506659.5755 721800.3654 768284.7373 636794.3413 552018.8782 824114.1102 754899.4967 823993.7164 0 744459.9511 845389.7104 745836.6541 811223.305 922297.2812 884841.3537 779958.7447 750320.6617 683451.9439 804702.2109 825023.1835 997986.3498 832058.0814 864622.3362 852795.2413 881621.8675 1005222.059 955757.4387 954780.0339 774368.2615 842463.6937 869468.4546 652877.207 906337.7532 2350075.7 0 0 405490.7403 424869.3932 0 592454.8884 668854.1582 647388.906 751494.0149 0 1122458.545 701029.6599 870873.7821 0 978391.0638 817548.7033 790682.4814 851373.5309 1031645.41 1029070.235 1102410.993 871437.0198 890504.1455 1092176.439 913395.6117 1049882.525 1058346.154 1081590.626 1121717.604 0 895459.7643 861215.783 667303.508 980352.7903 915291.4088 798021.8184 1114436.774 851869.9661 0 1294907.096 1111300.325 893853.8819 1327367.928 1277248.502 1022296.974 363672.9578 0 975777.4661 1422422.947 645518.2365 0 479231.7133 436474.2639 150947.4069 389824.703 1022490.248 874907.6275 862353.404 802005.0519 0 0 905806.3091 915747.9743 1003749.936 849562.9076 848118.9318 580679.3442 1004316.603 689011.6179 1013456.877 1130379.413 905247.7755 949715.1047 705928.7555 934380.6079 814761.8503 1105794.64 947656.2383 937002.8495 1003450.14 1014016.96 1251279.854 1196034.415 1135678.123 1190268.582 1043292.719 890087.9658 1084242.293 977972.5655 0 267271.1264 548982.3701 1565559.958 244096.631 405.2652_196.7 C17253;C18755;C19097 9-Methylthiononanaldoxime;Pebulate;Vernolate 2M-H;2M-H;2M-H Multiple NA;NA;NA 405.2652 196.7 4;4;4 405.2655_291.1 12293509.79 6213686.198 4101064.703 4049231.805 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 0 0 0 8988528.249 5433927.59 3384594.262 3841617.766 6277593.778 7172085.471 0 0 1559039.108 585057.255 1657780.159 0 0 637093.9588 632740.8301 1008806.94 943383.0239 1039972.217 1010870.067 0 1243975.068 787598.0821 0 513404.6404 698751.3266 0 608630.9901 718133.2782 763750.7156 499876.4505 775830.3421 0 621803.0166 519490.4131 0 591985.1745 622044.5914 0 638162.9805 803577.0875 1026944.71 880041.8937 650505.0805 839294.7392 530379.345 599774.0142 1497960.351 550362.3998 13503701.63 15373277.14 3853064.587 3943899.574 10269152.53 7462635.04 0 0 0 0 182372.1515 0 0 379464.0263 446804.7761 714443.4711 0 0 0 0 0 1352294.475 0 0 0 462916.9574 312674.7 0 0 0 0 0 0 162760.4952 820386.8135 476954.6659 0 707786.335 1232181.712 0 225174.8021 0 73201.35995 0 416004.6784 187784.6531 0 792388.8022 10506562.45 9664686.233 7064899.966 4739272.287 5783278.35 6659864.868 0 0 0 0 1233536.462 886738.0284 0 0 0 0 0 0 0 0 0 399771.5538 0 707605.8197 0 0 456175.4694 0 338416.4055 359290.4043 0 243953.6034 0 436071.1412 0 887565.1426 0 0 650745.4462 1082012.052 0 463108.3223 0 867615.8756 0 11192309.53 9470377.047 6924593.396 10942276.36 405.2655_291.1 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 405.2655 291.1 2;2;2 405.2842_266.2 42401641.57 76584823.85 62431714.26 57196280.09 81314694.89 196193106.5 74133342.85 63725263.07 147432298.3 119378180 233973208.9 74327134.89 134669802.1 147999515.1 106003486.2 103143001.3 131567907.6 62613504.75 61307312.77 108579019.8 60251734.79 100599615.6 213016805.7 140141639.3 196544009.9 199887478.1 146398971.1 131218459 151941261.4 219776530.1 74556068.18 99508596.03 129956521.1 161881970.3 77810224.24 201891815 210844032.3 149132133.5 123265731.3 73501740.43 135273102.1 89295376.27 172446562.6 177648341.9 243682019.6 245707688.5 27676364.5 120809649.3 19215217.1 29676092.02 18043326.43 6382678.82 47977472.75 66893586.29 89179280.45 100809385.7 114815846.5 160883968 35158419.54 173878514 169474139.7 226905803.9 136507271.6 138791779 104435210.9 87609918.26 116426962.5 79824862.58 160027875.4 122953582.6 162868901.6 125058252.9 137426450.7 153717122 160990684.8 58455504.54 189300329.6 116994133.8 165244329.9 89980896.42 152217978.1 163091335.6 61462255.4 167028606.5 179761978.1 207683714.4 183763915.3 145282448.4 186694407.6 213095245.4 242934332.4 187310116.1 184242929.2 97061055.68 110247262.6 112562041.6 83661701.74 53592151.49 43043479.34 8098433.32 27972923.39 37714774.04 69780994.73 86389081.44 125309344.5 170406197.7 127989896.8 128498409.2 167584695.9 158581148 118868375 155095636.8 114656804.5 192766833.2 169232252.6 210422176.4 274948153.4 258652866 146470240.6 152576514.3 121680805.9 111127011.4 98585994.33 155916120 184966709.4 159220540.6 109077201.4 167986238.9 187938895.5 125707395.9 246738987.3 177406803 23813046.01 105959018.7 94340553.08 105118422.5 281628226 208265248.7 174724313.3 142057686.3 95588142.99 106003466.5 33210330.69 67259371.53 62529162.52 65449199.92 19427198.78 19116470.32 67142627.17 93102678.57 133332089.3 162406680.1 311514143.9 172815662.9 122736162.3 164660627.3 85017449.1 149991068.2 47608718.83 243326686.1 116533476.7 149045065 184679768 145915010.2 237432601.1 178636976.7 93669785.73 157752641.6 87496507.24 99264570.96 163462019.4 91286365.76 227633790.2 150288819.4 174411840.2 93177290.33 148811213.5 206657623.6 87126558.23 119511268.2 147066629.3 80767699.27 140665789.7 112588060 202748701.8 109760440.7 151658566.6 55441925.15 42307734.16 70058211.88 49128495.45 405.2842_266.2 - - - - - 405.2842 266.2 4 405.3018_278.7 2221962.939 3956292.163 2686507.127 1418691.937 2452356.945 3888071.616 1375659.91 1966403.561 876855.5418 1897271.303 1786774.26 2291849.333 2817737.879 2385617.06 2430456.334 1288503.699 2094959.139 1358140.202 1020311.434 1936155.026 4006735.858 2393666.565 2153139.698 2025145.259 2268087.925 2401710.492 1230679.57 2496289.807 1260926.433 1791111.655 1061726.42 1497385.876 1522772.691 4288832.778 929288.0471 3014023.425 1268631.78 5031364.069 1153874.317 5944988.761 4023891.328 3384325.205 5297083.639 2496449.893 5208232.855 6372011.914 7908242.487 6852151.426 7063066.757 3817359.771 4431506.59 4808928.954 4147191.335 4344924.694 5674709.053 936866.7592 788031.8601 4684721.115 3003491.538 2949594.789 3125848.908 2109818.798 733804.0327 1627027.141 4038682.152 5457622.49 6433127.839 2598738.771 3673592.549 2072395.071 910385.6607 3688031.125 4314936.546 4480390.379 2307389.989 1529887.619 1002206.918 1229610.035 2324397.89 1033023.752 4306235.336 727598.3987 1775325.178 3809857.183 616288.7312 1153609.16 1097719.597 3765358.296 1753095.758 1462817.131 2058791.921 1601601.131 1252099.956 2867017.551 2870145.943 5423510.337 5532665.023 3843925.138 3258331.429 3506462.148 646513.3156 6428575.522 558236.2167 2662239.231 3487644.013 4762299.697 1544533.984 1998695.256 1281594.235 2533249.915 2990180.427 568770.2014 794616.3815 3943671.596 1096869.863 652662.4383 4202950.823 903153.0844 2169933.1 6053999.827 2178091.35 6255354.063 2626963.999 4650186.221 611184.5617 2741382.218 8610235.684 1224471.785 4144679.746 4559585.245 4407500.529 2140005.835 1504243.282 2410658.193 3612302.821 6638535.59 2150885.628 2052122.796 4541479.525 2765340.891 4055164.448 2706228.448 2700978.927 1390093.778 4565042.196 2436617.206 1983684.202 2006844.24 2613646.555 4881725.376 776367.2606 4607814.314 938957.2297 1367234.472 1308994.879 1474145.064 797371.6819 3572892.938 1595075.372 3794391.809 1734847.489 1681130.576 3799567.658 7253641.83 3561516.832 1441510.049 1504010.301 2305618.474 2083900.625 1203797.106 2258880.886 3651122.228 5818052.489 2756262.699 4129135.499 5385154.645 2801193.582 1668918.103 4786904.855 1327275.524 3746447.151 3800154.648 1663152.036 4123450.944 991092.3345 3595008.122 4255301.377 2446257.089 2564838.089 5234718.773 7134583.328 405.3018_278.7 - - - - - 405.3018 278.7 4 405.3101_276.1 304130348.8 265548615.6 206261337.8 212208484.1 261374489.8 268316552.8 449710699.6 442328317.7 440492287.3 444796934.7 440778391.2 438506170.1 451245920.7 419601088.2 508746146.7 462910840.8 456901442.5 478097604.7 471583658.5 515875342.6 464722221.3 444018079 483204783.2 499513078.2 296308478.1 300185374.9 483480937 478599737 462183482.4 451317236.1 507385155.5 496736183.3 495896138.4 512307293.6 486839649.4 393852325.6 499274686.7 485206979.7 506724877.6 498482358 473053395.2 473003492.4 457628626.9 443548195.5 287060838.8 285010567.2 283573616.7 270166643.5 343517607.5 307062172.2 252339913.1 257329187.4 238290833.5 241430252.4 458027624.6 464874522.9 459026559.2 465813165.9 458913058.5 434760788.7 462144762.2 422161337.9 433443874.9 491196252.3 484909167.6 479617700.1 489378689.8 514062982.3 470791095.5 479126937 482677328.8 449955354.2 271327601 267644270.6 465814774.2 504910256.4 460742766.9 499842008.2 465500324.2 441421938 508013761.5 491484178 445582171.5 482468576.1 452763283.3 484889326.3 446878781.4 474613198.4 454768667.6 449638025 493987908.2 496955471.3 253911060 250871702.7 260026751.4 259894309.4 314294504.7 388115744.8 260514349.4 260448535.8 240658555.2 240351045.6 465677822.6 396821943.8 492448955.5 477186616.5 448282735.2 512858429.8 447114141.3 495147598.5 433259285.8 417476874 427308026.6 433063819.5 449642385.8 493755989.5 483644328.3 426577324.7 446971227.2 462835205.9 260611686.3 255284942.5 477589550.5 489567433 472479178.8 451658923.6 465200552.9 471514170 502672284.7 499873289.8 477508047.3 477510480.3 477104290.3 476265979.1 481680293 445635260.6 478422229.8 484425827.4 492557846.1 481688823 232828613.4 231234590.1 261677109.3 259896096.5 382526314.9 320502938.5 250180080.4 250737913.9 268144782.4 272305851.8 465641845.7 457380902.9 436008871.2 482756968.7 483296087.3 468849732 461387870.6 485600774.3 470285017.4 475633143 444981625.8 430966361.1 464735011.5 468409145.3 451357721.1 476623709.2 479219207.9 289319105.6 289006274.7 469828828.2 454429809.3 443285995.1 475255750.7 455705833.6 481792107.7 503878814.1 442091442.6 460692892.6 340233220.3 461955444.1 466781721.3 476824293.8 475503956.4 536130263.4 492438923.9 259037065.9 267250195.7 272785621 274722638.3 350087112.3 394157494.4 405.3101_276.1 C00599;C01164;C01802;C05104;C05437;C05439;C05443;C07711 Cholest-4-en-3-one;Cholestenone;4-Cholesten-3-one;7-Dehydrocholesterol;Provitamin D3;Cholesta-57-dien-3beta-ol;Desmosterol;24-Dehydrocholesterol;Cholesta-524-dien-3beta-ol;delta724-Cholestadien-3beta-ol;Zymosterol;delta824-Cholestadien-3beta-ol;5alpha-Cholesta-824-dien-3beta-ol;5alpha-Cholesta-724-dien-3beta-ol;Vitamin D3;Cholecalciferol;Calciol;Previtamin D(3);Previtamin D3 M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple InChIKey=NYOXRYYXRWJDKP-GYKMGIIDSA-N;InChIKey=UCTLRSWJYQTBFZ-DDPQNLDTSA-N;InChIKey=AVSXSVCZWQODGV-DPAQBDIFSA-N;NA;InChIKey=CGSJXLIKVBJVRY-XTGBIJOFSA-N;InChIKey=PKEPPDGGTSZLBL-FZAJRYLSSA-N;InChIKey=QYSXJUFSXHHAJI-QWSSABAFSA-N;InChIKey=YUGCAAVRZWBXEQ-QEYGBBHESA-N 405.3101 276.1 4;4;4;4;4;4;4;4 405.4026_296.7 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 231780.4461 216517.6061 0 0 984568.9066 0 0 0 0 268442.0991 272527.5035 0 0 0 0 0 0 0 0 0 0 0 0 347603.7513 0 0 0 275520.9924 663201.6628 316135.5754 334387.571 329748.8559 0 0 0 0 0 0 0 0 178330.968 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 422394.653 349270.7659 0 0 0 0 0 0 0 144580.9146 0 0 0 0 0 0 0 0 0 1208076.938 567367.5359 0 0 0 0 0 0 0 271060.2989 298492.0421 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284289.8518 616297.7436 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364437.5828 398981.3901 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375580.2029 450891.9935 0 0 0 0 405.4026_296.7 - - - - - 405.4026 296.7 4 405.4599_274.5 0 0 0 0 0 0 0 0 0 0 557945.0554 756651.0487 0 0 0 1508897.19 0 0 0 0 0 753247.5721 0 1108974.714 0 0 1037023.481 0 1648315.829 0 0 0 0 0 1015682.059 0 1255233.926 0 0 0 0 0 0 869043.2136 0 0 153691.741 0 0 0 0 474465.5414 0 0 845997.1332 0 1716238.091 0 1135944.823 0 977768.9302 2191141.375 1289681.67 0 1520782.013 0 0 595300.3717 1136067.372 0 0 1635644.334 0 710081.5239 0 0 0 0 800781.654 0 0 0 0 0 1012623.984 0 0 0 0 0 0 0 0 0 0 0 0 0 447620.7897 0 0 383810.2755 2227136.262 0 848176.0136 1014657.329 0 2144350.055 890101.3621 0 0 0 1718202.736 0 0 0 0 567164.568 0 0 0 0 0 748967.1776 0 0 0 0 0 0 0 0 0 0 0 373657.67 0 0 0 0 0 0 0 951005.686 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 508896.2691 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 930406.7778 0 0 0 0 0 1927626.523 0 405.4599_274.5 - - - - - 405.4599 274.5 4 405.4751_273.9 0 1429190.761 1123051.399 1011697.829 1161316.792 0 1041709.465 1975621.948 1559763.875 489676.3496 1234510.438 0 431833.746 0 1033395.829 1416185.574 1390986.69 1274850.869 0 1692402.877 0 1357856.237 460274.8963 0 744380.5859 0 2288354.202 1016687.969 0 0 1605175.194 1092546.769 0 0 1265949.846 0 0 718036.3058 959091.3007 1956764.563 0 0 0 0 0 0 990676.151 1083133.006 729752.5803 0 465049.1017 0 0 913982.6497 1972603.443 1707378.718 333364.2824 0 1555074.175 0 0 1591820.872 1947682.444 1156989.858 828574.8933 1198046.171 1325982.016 1262422.971 0 1156763.027 2132054.536 0 0 0 2021577.824 955590.3571 637431.0389 1228397.164 1011159.532 1759455.305 1012719.61 1652763.468 0 0 912858.8276 0 0 796724.3838 0 1666155.953 0 686700.2463 1135309.775 1419508.38 1654463.888 0 0 570829.089 0 0 0 650513.4227 0 2016189.975 1871452.564 1915596.686 1659023.935 2014760.256 1652138.337 933629.1016 1434617.997 0 1390296.533 481577.0591 0 446467.4048 0 1389202.377 1376778.553 980467.8176 0 0 0 2579820.379 0 1145348.817 0 0 1095836.735 472219.9745 409784.4113 0 735307.9846 0 0 0 0 0 1091259.885 0 0 0 856740.3767 0 712112.1097 0 0 0 0 913446.9061 0 1187415.975 937524.9933 1208964.52 1249274.711 1699063.261 0 1134541.71 1471806.44 0 0 0 0 0 0 0 0 0 0 1956067.025 0 848098.2827 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1130303.884 405.4751_273.9 - - - - - 405.4751 273.9 4 405.4827_276.2 1718724.022 1587367.4 1252903.371 1013445.248 798368.46 1633735.66 2719992.031 2676891.683 2736616.56 2623275.026 2523955.128 2728102.628 2737100.362 2588199.487 2925790.445 2127434.659 2372371.225 1729109.656 2973308.527 2999796.649 2649542.692 2886027.173 3142855.979 2856057.002 1634230.769 1739893.97 2857984.565 2026537.664 2796801.63 2511253.558 2409295.19 2913171.338 2978321.789 3171915.736 1988003.019 2488853.321 2369005.554 3150856.182 3508555.382 3374705.263 2132923.743 2769373.502 2732235.068 1965437.192 1619231.551 1929143.002 1562981.742 1481573.522 1397004.457 1891583.284 1468275.9 1481155.684 1372570.052 1559005.072 2057680.043 2928972.587 2709672.976 1989298.328 2645770.271 2563948.624 2993946.912 2930368.236 2416834.434 1409873.693 2730298.576 2165410.922 2206770.736 3052470.448 2695995.471 2463104.811 2875094.433 2620713.249 1797868.47 1730680.431 2849994.91 2844382.527 2302793.711 2285930.043 2961694.78 2360400.012 2276710.477 2966389.202 3004415.733 2735129.221 2246182.744 3160071.643 2234864.62 2872801.166 2784191.986 2913230.306 3155232.642 3454953.165 1595257.799 1218753.333 1391632.539 1276127.874 1642733.839 2155454.531 1526821.835 1745313.422 1450477.171 1315593.064 2603305.983 2205545.67 3079641.035 3207111.276 2892867.988 3323706.573 3133123.381 1559483.49 3110529.531 2005702.395 2230774.614 1674019.186 1898796.845 2566538.174 2983346.022 2913391.801 2963204.615 3172685.161 1639517.111 1565774.2 2650531.54 1854660.109 2793165.531 2712834.74 2979485.431 2967725.646 3300359.797 2395814.586 2595334.599 1947189.625 2447472.459 2896917.898 2130072.799 2176736.198 2886515.524 2712631.215 2410704.65 3132881.877 1694302.944 1606833.133 1758365.386 1608861.422 1364081.518 2074010.378 995101.9916 1223984.675 1353384.398 1388810.09 1560822.825 2680576.084 2898176.073 2784315.528 2714930.299 2907877.116 2118106.833 3211964.404 2693856.443 3089550.434 2026630.708 2550544.068 2391544.65 2454200.502 2583227.985 2954263.655 2757271.12 1245014.76 1524829.21 2924378.895 2042520.057 2747760.242 2355009.595 2806879.08 2920394.603 2881008.529 2923037.801 2806040.436 3018831.467 2853429.669 3223141.902 2927845.655 3066414.913 3225384.169 2175136.05 1107731.79 1410715.233 1321007.984 1123331.292 1634461.962 2434479.143 405.4827_276.2 - - - - - 405.4827 276.2 4 405.8432_137.9 0 0 0 0 161352.2193 204188.9908 56153.51973 53258.63454 45981.17878 70042.60765 164239.9647 178284.4417 18604.13276 110601.5069 58605.73413 193774.0247 69319.66525 49882.52338 31284.50876 41684.28643 115232.5443 180166.2469 0 157727.6414 120565.3641 185563.7149 63705.92467 103010.4169 66734.26017 54589.76247 85690.95495 163181.9685 94075.73675 117228.8467 91552.90272 0 70245.24961 181751.5535 82615.49643 177033.2801 34426.56262 297988.0739 311442.1502 233051.775 170758.9086 77283.19581 0 0 0 0 0 0 0 138269.8677 181375.3027 371131.4448 248123.549 81311.10996 36590.19903 233713.9306 108444.8614 59148.3572 109236.0009 0 80983.74189 45476.30296 51116.00685 91408.90305 81878.25214 75094.7321 97349.51604 67851.54915 83721.01227 50657.82302 98779.28623 142458.6014 70170.07765 114000.5869 123290.1489 273463.0211 39372.49896 198468.1232 55896.69822 0 108206.8951 110821.7311 48940.78405 36614.19287 40167.58266 88432.68026 103302.9477 83451.49237 75088.48712 65398.58939 0 0 0 0 0 0 0 0 108601.6964 93964.68131 82238.82097 69235.82448 38244.35817 165718.3582 0 0 46367.78547 35935.503 163200.3545 116862.2187 148037.6874 110314.5386 33368.41583 43500.63659 75802.3643 77762.55792 0 0 42596.58281 28797.85459 124947.2014 97225.94831 112655.0682 341242.6109 124984.9207 419061.8382 134101.3805 83732.35939 78607.61487 47213.56779 94924.10506 86046.29216 69099.45477 37116.40662 78852.30661 0 0 0 221702.9581 0 0 0 0 0 0 0 0 0 0 76090.66697 77271.27842 0 44312.20177 0 33621.33618 234939.6903 38112.56187 51722.95565 53293.83612 0 0 0 40593.3438 0 0 0 0 0 137286.3745 0 0 0 65277.24656 0 0 88273.7056 0 0 96044.22597 0 0 0 0 0 0 0 0 405.8432_137.9 - - - - - 405.8432 137.9 4 405.852_151.4 515650.2701 0 0 0 149661.1211 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163758.8761 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372964.3218 0 290989.9484 194400.5391 0 0 0 0 0 0 0 0 0 0 362286.7903 78321.90293 0 0 0 349616.4615 315450.7911 0 0 0 277893.6991 82188.88372 251480.1035 271298.3801 317081.6853 237045.6955 197690.429 173377.9593 335073.7298 365998.5662 375085.6869 391539.3564 193300.6529 0 244972.509 167814.7349 175088.0541 286097.8924 0 118225.7139 502831.3692 0 188318.2925 352583.2896 238155.0374 107390.3186 322618.2727 185084.3841 296172.0024 234576.624 201179.8748 75647.19385 105223.133 0 94325.76238 0 0 109814.4421 256508.6606 239038.2983 104823.3766 315493.1772 185644.4052 416843.0629 301329.3166 165206.0293 182784.3543 0 258948.7712 304992.3641 89257.92199 84840.67243 169812.3097 179544.705 324662.7065 128753.0586 162804.3396 198746.3125 282406.2606 606548.1215 288400.6876 213489.1758 83197.02682 46994.56032 166753.6227 102213.8298 111424.8537 0 202169.6136 362899.559 214591.4711 236631.2297 316364.1787 216885.1982 142962.2559 68542.14728 198000.9472 212852.5417 262443.9195 102795.1379 0 157975.7944 0 0 0 0 108533.9222 299575.0632 127245.2868 509962.0124 317605.0398 263289.5547 155655.5277 132348.6135 150780.5341 224823.4935 329984.4682 88647.8369 357144.7107 128502.2296 206738.2392 229657.0984 168356.9001 155316.9171 240942.6393 513540.2022 538023.9205 52793.30009 221605.9977 81308.40198 66141.75499 113678.6378 250009.8497 224019.0501 170385.6475 115068.3582 421150.461 170108.009 121008.6282 145299.8467 161608.5756 114325.7202 154719.9734 181589.383 71692.02557 0 0 110157.809 196022.4198 405.852_151.4 - - - - - 405.852 151.4 4 405.9545_42.9 0 0 0 0 0 0 310808.2792 0 1093686.463 818683.619 0 0 0 0 0 968210.3423 0 256893.6053 0 0 0 850966.9223 324129.8886 0 0 0 893251.3916 0 0 0 1490614.458 0 428244.3496 0 530216.4733 724599.385 1109095.227 902315.1015 1262576.508 0 1996288.36 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 975577.9786 0 0 339363.8699 742080.4923 1153029.997 955711.2709 0 890063.6681 0 736387.3847 763902.9999 0 657295.8284 0 0 0 331858.7049 865370.1673 783273.8438 0 0 963884.3405 0 0 0 1690032.443 0 0 1713810.75 1179705.023 1029012.283 1206152.698 0 0 0 0 0 0 0 0 0 0 0 0 765351.6446 0 1165936.052 1419010.222 1758960.653 816003.9485 0 278475.7609 0 0 771519.0243 0 672165.5205 880730.8166 0 0 1761253.412 0 0 0 1640195.243 79710.85065 0 403834.7864 659528.819 630921.6235 1245906.146 0 792236.9213 771277.1069 959937.567 1007306.099 0 1180611.469 0 1042150.4 736010.8147 1045743.693 0 0 0 0 0 0 0 0 0 0 0 0 679420.5708 0 0 1573288.845 0 697914.0796 0 952503.5026 0 662472.8618 0 349072.306 509321.896 0 283778.2737 0 0 878464.5881 0 1200013.556 987708.2252 0 0 0 0 1728852.899 1739126.42 475970.2078 543499.434 670374.7327 722882.1164 723544.3031 865253.0852 0 0 0 0 0 0 405.9545_42.9 - - - - - 405.9545 42.9 4 406.0769_55.8 0 0 0 0 309256.6182 287257.3487 1686216.525 411917.2764 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299803.8183 322308.6083 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316303.9376 302749.5058 0 0 0 0 0 0 478591.5395 525773.644 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 496767.4112 474558.5474 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354686.2446 342007.9823 0 0 0 0 0 0 436892.6174 565530.356 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 617721.258 537241.1739 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299782.6597 236707.775 0 0 0 0 0 0 468294.2259 385546.7822 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396648.3441 370113.2357 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165083.8822 232486.2705 0 0 0 0 406.0769_55.8 C03431 S-Inosyl-L-homocysteine M+Na-2H Unique NA 406.0769 55.8 4 406.1309_52 330882.9058 1026524.298 564854.957 565328.2039 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3906471.408 0 4277405.284 0 0 0 0 0 0 0 0 261068.9631 2643042.179 0 0 0 0 1214094.834 0 0 0 0 2752438.911 5877817.354 569775.1065 572436.157 990954.4728 684392.0713 962706.4111 893385.8812 0 906451.5183 0 281428.5798 0 0 0 0 0 0 0 0 0 0 0 2070482.059 0 0 4170531.751 0 2487372.968 3735275.173 0 0 0 0 0 0 0 0 0 0 0 0 0 6187619.651 131631.3612 0 0 0 1878258.417 3979355.255 834213.9807 930188.3439 715380.05 731755.4567 818232.533 784441.2454 1754461.549 891520.365 0 0 0 0 0 460385.7045 0 0 0 0 0 0 0 0 0 0 10206400.4 0 1985965.199 1872139.239 0 0 0 0 0 2172004.11 0 0 355865.9295 1475527.271 0 0 0 1049601.352 0 0 0 3254258.144 2945920.191 3540622.608 719914.8588 701042.9936 740149.477 711048.7855 670844.7431 716710.1585 2105865.493 1090298.938 0 0 0 0 2289494.502 1489213.986 0 0 0 0 880297.227 1162595.231 5793794.858 0 0 5796462.886 0 2463149.506 1354879.69 4991349.527 0 1678774.146 1399765.348 0 0 0 5495402.224 871886.936 0 0 0 0 2121323.12 0 2244542.169 4896761.486 0 624074.5982 667561.3988 755597.698 377163.766 406.1309_52 C09610;C19981 Polycarpine;Gloriosine;N-Deacetyl-N-formylcolchicine M+Na-2H;M+Na-2H Multiple NA;NA 406.1309 52 4;4 406.1931_51 0 0 388781.7683 478231.3309 0 0 0 0 0 0 0 0 303667.8774 0 0 0 0 0 0 0 0 0 0 0 0 0 0 468817.8101 0 0 0 0 0 0 0 0 234155.1559 0 0 0 0 0 0 0 0 0 0 489166.3944 551998.1003 315758.3725 544067.0741 502385.4604 0 0 0 0 0 0 0 348213.1545 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 407489.9224 487107.9952 311846.2415 218994.2477 425097.6145 547862.5994 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290004.3607 0 0 0 0 0 0 355406.8111 0 0 0 0 0 0 0 0 414594.0328 0 0 0 180910.2151 0 0 0 0 0 482798.5252 0 454206.7229 435753.1236 537321.0204 486114.0238 0 0 0 0 0 0 0 0 0 0 204291.5753 0 0 0 120683.8292 0 0 0 0 0 0 0 202434.6586 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 476420.709 405567.681 429345.052 0 406.1931_51 C09486;C17033;C17034;C17052 Isomontanolide;Nigakilactone K;Nigakilactone L;Picrasin E M_[-0];M_[-0];M_[-0];M_[-0] Multiple NA;NA;NA;NA 406.1931 51 2;2;2;2 406.2066_224 0 0 0 0 277132.4135 312488.5775 0 0 0 0 0 0 67060.35199 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190039.3845 0 0 0 0 0 0 0 26703.11408 0 0 0 0 0 0 0 248685.1606 0 0 0 0 0 0 122666.9699 167732.2516 171606.8478 156930.2516 0 0 0 0 0 0 0 0 0 98604.87794 0 0 0 0 0 109733.5291 0 0 0 0 181027.7316 0 0 0 0 0 98755.27708 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243582.8946 291855.6965 314700.4101 209477.75 170968.4956 220113.4654 89246.36523 300871.8165 0 0 21634.08569 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274607.3935 0 0 0 0 0 191090.1765 207618.0934 247485.495 0 172445.9609 0 0 0 98456.59056 108817.6824 0 0 0 0 0 0 48571.35384 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 406.2066_224 - - - - - 406.2066 224 4 406.2217_181 0 0 0 784759.8628 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 500037.7328 373508.8556 775183.6842 501956.2983 556261.874 388664.398 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 0 0 0 0 0 0 0 0 0 530941.2581 461735.419 982430.4693 573063.3334 367947.597 425992.6693 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 447461.3233 571242.872 856731.7464 869085.4519 553534.3102 609449.348 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 386445.335 324108.0287 687801.0569 0 406.2217_181 C06861 Buspirone M+Na-2H Unique InChIKey=RAPZEAPATHNIPO-UHFFFAOYSA-N 406.2217 181 4 406.2427_199.8 0 0 0 0 0 0 0 68586.30893 0 86773.69267 84774.12158 86146.34121 74701.19841 0 152948.5485 98371.65185 0 110212.6874 166892.8201 0 0 95526.22867 235137.8464 225851.7935 0 0 256101.3944 126844.2037 105923.1047 194309.9559 222280.716 207992.3841 240183.0212 192533.8005 161753.8106 0 184694.5882 206756.4481 0 159099.6314 68607.75684 110991.9616 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 115614.2578 153396.1528 0 100263.8052 0 0 0 0 97844.46316 0 0 148468.0188 0 0 0 174401.0546 0 0 0 0 138390.4553 95718.62883 0 0 0 146976.2543 0 0 0 0 0 0 0 0 0 0 203584.2334 0 158610.3274 0 0 99997.75276 0 61907.45419 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 119927.5074 0 0 584179.0046 131436.272 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122307.6668 0 0 0 0 0 0 0 0 0 0 0 0 406.2427_199.8 - - - - - 406.2427 199.8 4 406.2691_291 2415569.09 969207.2263 735404.3927 578282.0094 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 1365157.554 918890.6074 448342.8418 0 848871.7361 884313.7295 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1639199.102 1595064.585 0 411771.6893 1090848.903 1059635.327 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 1278758.981 1389001.077 619309.6519 636217.7327 970746.6957 1086952.258 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1795677.569 1680389.834 1084101.963 1461420.513 406.2691_291 C01292;C04643;C10298 3alpha7alpha-Dihydroxy-12-oxo-5beta-cholanate;3alpha12alpha-Dihydroxy-7-oxo-5beta-cholanate;Ardisianone M_[-0];M_[-0];M_[-0] Multiple NA;NA;NA 406.2691 291 2;2;2 406.2781_261.5 0 0 0 0 0 0 273678.1736 260990.8778 0 352787.0309 0 301729.3715 0 0 317616.0931 312316.6972 0 267081.6231 0 225281.2159 210484.8882 242742.6839 664612.3279 201179.737 0 0 210641.3457 219685.9193 253396.2174 283408.497 362275.0857 340503.8245 233182.3184 333733.6173 0 0 358347.1893 360027.1653 318389.5035 235774.2233 237085.9879 465784.4665 165139.776 436508.2398 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 439872.0015 285771.494 0 156902.7227 0 0 149803.4053 0 0 0 0 0 365409.3635 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183089.4392 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 406.2781_261.5 C10811 Jervine M-H2O-H Unique NA 406.2781 261.5 4 406.2877_273.8 13083490.26 7823629.151 10045365.43 13069625.68 19126238.51 26300108.86 27782829.33 27066405.45 28054764.43 32145893.36 18986739.07 22092259.64 2106081.699 24194417.23 38516820.92 16011018.71 18987848.93 29758178.76 37939864.45 34993368.05 28361105.07 28053792.54 30801603.12 31145904.29 17133028.53 46432854.95 29695919.65 29377300.38 30505014.07 40374537.3 40352664.14 34081643.34 23903997.05 26441683.28 25576223.31 31811443.55 39155125.59 22824458.02 7084187.758 28768725.94 23496652.72 16253065.29 12315086.67 24803876.72 32209918.88 35002872.04 17024560.71 14173771.86 10397378.31 2809583.536 5045013.311 2900498.77 4430438.51 18437480.81 14375544.89 14192753.72 16202206.63 28053618.05 17624565.35 35260492.77 29970959.64 24079331.11 24611296.18 17255649.67 27945759.94 21650019.6 24000817.76 34592036.3 24740386.67 25939162.4 20154614.93 31569226.96 48852373.64 36653738.7 19560672.09 41792342.88 34886712.01 30738634.21 32135351.46 28102791.19 35361346.84 16691604.62 16661983.15 36937161.24 41793341.67 25847092.77 45234657.92 27385461.4 11322339.88 39133302.88 45068673.93 48067919.38 48498420.88 27822671.3 17724399.39 19871751.11 14269891.7 8901790.121 8249377.306 5691592.96 15533388.32 13804905.94 40852583.74 33671143.42 34483621.68 26696368.04 26650557.1 36480388.7 35398619.06 36580781.88 32198883.06 35598983.5 7112910.962 18525338.17 20884751.7 28949902.24 39941733.42 25203123.87 28083669.7 26033276.74 41195839.41 13800465.05 27352870.4 26407190.53 38777263.34 29955341.66 16903785.21 14679181.29 30863367.01 32323432.97 20836248.96 15994334.91 49021816.06 26726426.04 27222255.75 20688947.16 35946424.2 46727628.4 31303502.91 40088944.83 44296007.05 16423016.81 4182906.672 3683325.172 9116939.882 11698251.56 11745019.24 5812394.197 13135069.18 23080434.35 29391912.39 47430457.83 17987379.74 48466826.51 32421420.49 50585274.27 14298688.27 36338423.53 26686567.23 42071431.88 28097735.95 13934049.99 25643893.57 31472520.24 9259190.065 24429301.37 32740411.83 34507869.07 38156735.37 18647988 37244155.86 24614897.95 18555927.83 30999612.85 25201117.8 21489787.85 24845359.11 35520026.91 49134348.85 24273367.41 24300297.42 38265237.79 15285965.88 20672391.9 31580079.14 15336910.02 43604217.26 5849306.113 6659153.36 21487179.8 3621674.696 406.2877_273.8 - - - - - 406.2877 273.8 4 406.3052_277.4 0 0 0 0 2509316.395 0 0 0 0 0 0 3084257.167 0 0 2914444.746 0 0 2528765.684 0 2884079.988 2727532.101 2378869.92 2860407.064 3086839.918 2646985.204 2592938.358 2763542.457 2463146.099 2543742.889 2505495.472 3241976.024 2412299.054 2288102.5 2596039.39 3126964.45 3700735.271 2886200.969 5394624.655 0 3065012.544 3729159.275 2995212.09 3655666.195 2869558.952 5024018.003 4720403.007 0 2389341.439 0 840272.5785 0 1545564.493 1521826.077 839240.5489 844062.3454 875175.6263 1106171.626 864363.6213 820979.6051 927424.1015 1189510.234 982861.2587 892566.1929 1606160.834 1624583.623 1016658.974 928729.2813 912796.6735 1566942.938 1311165.496 23252735.71 1558961.395 1930473.528 1876718.097 20257869.95 1453724.469 1248906.913 2315523.961 1595081.659 1838391.026 1395448.556 1819236.749 1585428.806 1936632.526 1584953.494 1527790.629 1645657.667 21884529.91 1808029.294 1326944.553 1401457.476 23414617.36 2344958.988 2315908.995 1501564.346 1454800.867 2244328.194 1876277.272 1382391.002 1285932.195 1358190.561 1511005.565 1215160.334 1200334.644 1497133.218 1220707.749 723136.7431 486630.2388 946940.47 981681.8468 1074955.438 1350372.556 1257154.819 1686940.724 1308519.824 999162.7642 1614320.359 21019727.12 2349070.246 2210901.941 3450577.919 2246165.901 2709164.788 1403884.592 1708250.247 765510.7881 1721471.799 22947593.21 1282972.939 1911081.697 1555346.806 1263347.106 1467234.934 2008728.903 1102285.451 2599408.052 23165151.75 1028131.613 2021260.73 23954782.97 2204903.878 1399238.05 1517571.911 1575916.673 1352722.696 0 0 0 0 0 0 0 0 0 303063.8895 0 0 0 0 316607.1519 0 0 0 0 0 0 0 823951.5579 0 0 29954714.87 0 0 0 0 0 28419002.25 29916474.11 0 20288315.87 17017012.27 0 16234938.96 35960788.61 0 0 0 0 0 0 0 406.3052_277.4 - - - - - 406.3052 277.4 4 406.3122_276.1 34127385.53 30012271.8 23470272.35 23887739.89 28673804.93 30103710.88 51043761.43 50756730.95 51093142.74 52719038.92 50418861.21 51349281.28 51401147.49 50323395.09 57557299.39 53788296.34 52778461.96 53844573.88 54694246.37 57051048.16 51775876.85 50812037.86 55279370.74 55104945.47 33755556.31 33702654.8 53652620.27 54091861.62 52095038.47 53016574.63 56799428 56604985.77 55328481.93 57497245.45 56352373.63 45753279.37 55054757.82 53860645.48 58467590.19 56697037.81 53505370.87 54152791.82 50840032.13 49970109.39 32302014.19 33002620.09 32124458.88 31673696.49 39869323.07 34938093.2 29084692.04 29563458.9 27104731.49 28618737.51 53522755.83 53418284.72 53237224.31 52677398.34 53161298.68 51662727.07 52558240.18 48637331.16 49952248.3 54513083.17 51321700.18 55507225.42 54439655.28 58745980.5 53564738.79 54321861.22 54697969.69 50445266.54 29636982.74 29645077.65 51601651.34 58008341.68 51485037.51 54996883.35 53161199.92 48041203.1 56333902.34 55771015.12 49850441.99 53717244.25 50849029.9 56636963.26 51189216.97 55031864.42 52860328.2 52389213.23 55502186.85 57659541.73 27664356.79 27896973.68 30680577.72 30591721.38 36425510.4 44802271.32 29808946.27 29737557.45 26135763.99 25887697.81 52129766.68 54129085.09 56897035.46 53774602.33 52788658.92 57163710.12 50394177 53291134.41 50050642.28 48050786.43 48823631.72 48261068.51 50385405.46 57086698.98 54756085.74 47046636.22 49513096.28 49707847.3 29058436.92 28572425.4 55261333.23 55687389.82 55217634.1 51846044.92 52810425.11 52289754.24 59249289.59 56376077.44 54581144.68 53906617.29 54246034.96 54943324.77 54389261.93 50199623.73 53712339.42 55098713.97 55520521.68 53478682.13 26467152.14 26287496.89 30041566.88 29727176.87 44021900.02 35976539.45 26735209.07 27390653.72 29149732.97 29571737.16 53442123.42 51267163.04 49881399.06 55191204.53 55131348.55 53355040.64 52913795.3 55402611.72 54253457.17 54600250.69 49636256.65 49123487.81 52888164.71 52784914.21 50596351.26 53798696.99 54281992.83 31840625.47 31545763.73 53136973.71 52063299.43 50249047.69 55308893.71 51605853.34 54370357.83 56808758.41 50492858.52 51229869.55 55136886.61 53139489.14 52611117.33 53608625.48 54300971.5 62698944.18 55365391.4 28143385.3 29395042.32 30388680.36 29971828.14 39260474.65 44788315.44 406.3122_276.1 - - - - - 406.3122 276.1 4 406.6806_30.9 1484585.061 4076588.967 6096624.891 4047742.273 0 0 2061316.762 2596441.791 0 0 0 1393922.436 1916843.796 0 2807900.75 0 2532714.774 1844765.497 2369980.072 1457580.581 1956383.864 1594171.482 0 2164772.688 0 0 0 0 2126858.666 1011521.235 0 1967800.172 0 0 2502189.16 0 0 1735666.734 2242512.264 1899357.868 1929329.619 1579750.357 0 2344176.631 0 0 2053957.236 1987884.573 2891487.112 6633221.63 2668697.085 4530625.34 1942449.775 1820320.187 2113863.267 2244748.163 2278035.39 2069891.244 2057095.813 1676843.652 2021833.812 2076628.261 0 1025859.942 1797285.226 1712577.101 1829793.37 1857055.971 0 1767429.574 2177880.403 2858074.422 1698770.843 1751018.058 1836087.951 1869454.077 2329499.1 1501785.24 1379974.432 1864408.612 0 1982988.984 1338390.076 0 1911496.259 2078376.421 0 1733618.712 1830514.783 1793755.117 1770236.325 2183464.54 1894551.025 867904.2082 1313456.233 4485207.485 5582414.038 6490703.034 3206492.283 3540852.476 1806268.568 1565259.02 1464915.559 1767733.795 0 0 0 2024685.148 1703992.812 0 1817853.054 0 1367861.716 0 1863321.835 2107764.56 1710405.939 1921332.553 2221322.062 1601673.722 1545282.831 0 0 1364228.972 2330578.254 0 1931396.407 0 1644896.264 1740273.388 0 1790998.571 0 1469957.656 2227202.961 1587370.905 2153015.202 0 1102908.214 1889245.839 1023828.697 1346312.423 3469781.741 4504235.958 5563970.964 4548877.375 3770149.291 5123928.587 1914485.908 1740617.57 0 1735336.109 2337003.415 1789088.738 1669216.928 1795381.92 0 0 1720802.912 0 1179839.696 0 0 0 757908.9383 1865056.268 1717998.011 1844672.708 1534023.351 0 1937265.358 0 0 0 1341429.264 0 2165957.099 0 0 1476427.113 1257589.09 0 1784455.544 0 1548310.328 1390955.97 882259.4211 4478285.035 3560305.756 4361301.844 1438987.077 406.6806_30.9 - - - - - 406.6806 30.9 4 406.7665_28.8 0 652333.4826 268543.6322 322254.8558 0 0 0 0 1156592.452 878408.5517 0 0 0 0 0 1640132.882 0 0 0 0 0 0 1256875.05 0 0 0 756147.9821 1383601.194 0 0 1473155.006 0 726459.9685 0 0 958286.9016 725424.9015 0 959752.14 0 0 0 0 0 0 0 0 334490.9767 0 933130.5841 575552.8303 583335.1076 0 0 0 0 0 1263649.712 0 0 0 275024.8594 0 0 0 0 0 355110.1247 1885697.251 0 0 0 0 0 0 0 0 0 0 0 959537.9128 0 0 1373257.092 0 0 0 0 856666.6321 0 0 0 0 0 232267.2515 472619.1828 275893.9552 0 214204.5905 331669.0377 0 0 0 0 0 1336490.857 1459667.032 0 0 558766.0368 0 1304391.303 0 1266385.979 268886.1712 0 0 0 726735.5822 0 0 1355045.234 1202445.853 0 0 0 0 1688137.549 0 0 1262312.033 0 1499633.748 0 0 0 0 1035576.396 0 0 0 0 704433.8207 343651.7815 0 345995.9805 388033.1696 300266.6555 0 0 1010584.187 0 0 0 0 0 1169293.576 727608.7456 0 1389347.127 0 0 0 724914.0596 0 0 0 0 0 1484692.667 0 750227.1993 1138160.614 0 0 0 0 1253414.208 1201143.808 0 0 1204847.894 0 1064611.799 0 0 0 180410.6721 364166.5204 0 0 406.7665_28.8 C18960 Isobenzan;Telodrin M-H Unique NA 406.7665 28.8 3 406.7708_26.5 17967676.03 3689273.679 8866510.476 9282025.717 24785636.48 23656795.21 26546108.69 30148152.06 28307532 31391624.8 28024204.44 18784651.41 22926667.78 30070077.55 21349822.28 24708983.81 22798125.88 22993363.18 27912760.14 25292678.37 25761948.98 32497682.01 18365010.95 27338467.8 25448787.26 22852547.06 26467258.54 26486158.8 30014696.24 27430583.72 29943411.74 32939806.59 27099479.07 30760683.93 32229605.52 25105935.12 24888465.39 29431152.89 23304300.35 27492324.13 34845807.86 28655886.4 33765099.92 31450821.44 23478835.04 23921918.51 9362568.076 9429181.959 4816380.728 3808965.448 9045193.659 8477320.141 19448341.4 18873233.28 28440866.48 27056067.35 28504918.67 26269995.26 29244760.1 27383601.19 24974200.52 28764956.39 27923235.77 30254453.14 29581010.7 24817471.51 29629040.6 23256866.84 26006082.61 29974245.75 26066937.34 34672164.66 18671274.83 18389321.83 28636946.94 31858419.74 26652008.88 24343590.1 27034262.98 26092462.42 31448009.31 32449379.95 26851908.97 30347026.03 30283624.33 26823781.95 26813503.43 31501857.26 27905272.69 30475130.74 25642263.22 27756297.87 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1756269.595 0 0 1087481.648 0 581299.7724 0 882797.0058 1737596.137 759637.8928 0 0 0 0 0 0 0 0 951541.0159 1246557.051 421673.7264 0 0 0 0 4731604.766 1581407.007 1686059.888 0 3245214.252 0 3608489.242 794370.6488 251679.6805 0 2758200.538 0 0 193711.8284 0 2497733.929 2066418.545 0 344519.7274 1022483.588 1393646.29 406666.1935 294800.2128 0 0 0 0 0 0 0 4152565.731 155620.932 1208761.017 0 0 1488182.722 0 0 0 0 0 1541303.193 0 0 0 0 0 0 997929.1001 1201447.874 0 0 887247.9792 920067.2851 2056707.653 0 645714.1291 864245.8927 0 0 916648.4415 2483967.893 0 0 1195830.041 900508.9213 2159529.05 1133031.638 780090.8579 0 4275954.318 0 833265.6569 0 0 0 0 802981.7067 0 0 0 0 406.9643_29.1 C14413 Triphenyltin chloride M+Na-2H Unique NA 406.9643 29.1 4 406.9806_26.7 1037312.641 0 0 0 1398271.659 1307648.405 860226.6419 2682893.173 2388704.711 1381784.678 1465917.395 4951620.04 8512682.523 1069557.72 1044405.877 1189004.16 1927330.353 582420.7106 2016243.471 2008660.096 1269956.971 1276329.758 5386133.067 1884995.732 1303046.414 1165454.434 5229285.839 1614261.303 2040552.573 1678880.89 2476739.73 1136983.201 2017298.358 1853417.579 517064.1306 3558249.195 3699613.4 4765926.92 2039842.828 2438510.148 2521579.869 3023889.469 862422.7003 1706188.568 1388005.978 1499676.684 0 0 0 0 0 0 1884342.294 1636636.368 1647851.44 3302143.627 1738277.964 1807293.113 1643646.469 5365738.801 1797792.143 1915150.267 2994820.871 1782081.923 1734589.116 1535228.174 1713247.417 2234754.751 1780361.512 3341493.728 1686322.698 2260802.921 1379159.941 1490944.077 1844489.259 1711660.912 1605793.412 1793944.157 1441361.401 1799961.008 1810068.709 1034266.275 2068337.099 4213907.85 1798140.526 10934570.5 1951751.438 1239033.753 2332009.299 1523907.869 1676711.049 1707926.186 1863493.493 1431044.383 0 0 0 0 0 0 1373229.78 1495758.923 1895100.986 1339744.224 8178886.221 1323413.818 2527595.643 0 2046567.219 2599947.949 4029562.274 1109877.031 1425099.618 1125910.833 1755418.688 1111461.848 2039079.855 2015966.27 1866150.722 2143336.492 1433553.042 334312.8777 2943497.651 2605185.432 3821569.154 1149293.078 2389768.82 1421171.705 4699342.057 5228486.258 1685513.468 2011648.94 2573871.515 1531831.285 6348092.325 1299853.53 1214027.082 1735645.596 1697072.656 1840816.796 1012866.243 1993663.857 0 0 0 0 0 0 7248880.265 1133593.92 740272.0249 1656176.803 1321700.809 891394.0938 1862213.507 1693019.78 2010214.333 5157183.543 1770155.585 4078919.301 1960583.951 2485325.953 1908061.892 2739741.57 2087230.579 2116577.126 1188477.781 0 865011.0303 1565737.16 878016.1505 4834117.559 1363077.087 2064627.036 3748190.991 3127122.35 1526096.949 2066226.213 2398804.489 1771726.465 6678752.369 3070841.641 1790592.582 2103474.555 3261852.234 1474408.613 1538120.668 0 0 0 1598135.974 406.9806_26.7 - - - - - 406.9806 26.7 4 407.0428_27.7 1607413.7 1159085.501 1141004.495 1385570.143 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 1432721.462 1309705.077 995019.3953 1118071.195 1596883.3 1353256.696 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 1477563.365 1195626.813 907949.6668 1154905.675 1023071.135 1161697.303 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 0 0 0 1092215.651 1209072.538 1051165.979 1223190.093 1290582.703 1167839.874 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 1278745.371 1385074.508 1260419.29 1365811.528 407.0428_27.7 C18889 Pyrazosulfuron M+Na-2H Unique NA 407.0428 27.7 4 407.1046_210.1 0 0 0 0 0 0 0 0 115074.1198 107526.9239 104379.4804 90737.45148 172322.8865 49300.8328 116618.6222 147568.9014 81528.15876 75127.86704 0 147450.5899 62301.8287 122182.1292 155319.3779 117572.2843 0 0 105410.5827 121310.9266 107229.7111 0 148617.5712 133538.5957 140031.3855 143754.97 152818.3452 0 145111.6081 210252.4665 155218.2753 204000.2434 0 81651.4895 0 0 0 0 0 0 0 0 0 0 0 0 0 256510.5573 0 0 0 0 0 0 0 0 0 164776.3981 0 123947.2081 0 0 0 0 0 0 0 108799.307 0 0 0 0 127173.4363 132075.0593 0 0 0 96430.62651 0 83479.77618 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 87007.45677 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 91261.17601 0 0 0 0 0 0 0 407.1046_210.1 - - - - - 407.1046 210.1 4 407.1343_23.1 5589891.051 1348893.349 892446.8891 1980611.809 5136759.646 6026420.319 1271276.79 2497894.689 822121.9618 2373047.254 3018548.613 0 3463609.059 4022848.113 2265585.167 3763055.32 2458061.6 1013018.379 3156555.616 2990409.645 2462189.964 5031314.814 4066747.104 3094290.968 7589914.857 6248904.099 2041828.183 2665132.3 2866359.338 3285634.657 2292128.261 2925917.053 2370003.41 3933537.109 4239316.377 2115432.889 4214158.79 6089410.894 3164879.015 2814922.424 2608705.813 5480134.35 4175356.174 4191987.762 5468789.761 6710685.458 3487623.869 1097522.666 223938.2134 2110072.176 9134308.9 8552655.634 5003529.242 4014513.061 1506366.803 2500397.476 1264280.916 3462506.901 1774308.817 2187760.441 1498856.165 3230681.991 3774040.303 1381924.439 2485993.37 2176673.059 1877029.857 1975039.995 1968242.264 3667355.678 2428112.207 2849317.284 5658260.605 4894420.068 3774836.739 2802812.662 3581769.658 2359635.121 2841605.735 1623129.251 2564265.781 3639145.209 2769088.473 2582354.303 2568930.062 4670150.195 2399305.382 1206968.081 1679127.829 2549947.146 2695235.863 4695625.866 6228162.977 4710707.358 8952326.981 8151722.201 2411980.641 2214173.238 3494475.986 4572157.79 6545149.684 5836383.313 1684806.055 1331528.363 2394660.673 2015320.467 3429483.053 2981317.409 4059888.646 1087400.553 2854641.63 2303562.209 1418010.303 2221616.182 845112.4543 5101422.272 3299015.849 3035301.138 4687255.828 2502700.218 6606169.041 6396576.029 2751254.652 1356553.399 3871876.105 3505824.684 863767.2911 3370207.295 2670071.716 3818928.69 2880563.075 5247064.092 3284184.992 1342115.133 2599413.93 2084088.16 2226196.277 2671791.674 1218633.173 7375921.052 6232524.305 8091874.583 4245372.408 3728416.204 2367752.907 1501114.633 1636683.62 3080959.805 5639802.631 5282627.969 1899919.95 3104654.702 1406788.86 1182293.196 5025621.573 1575826.378 1493104.552 2009569.339 2471959.425 2679466.709 2374721.281 1423980.607 1660980.518 1436774.277 1064229.692 4083129.079 2755039.392 5738531.498 5644594.324 6077517.253 4306435.406 4362182.589 3551565.654 5328665.578 3698901.437 5684705.7 4448803.14 3148730.406 4241037.111 5026551.201 3197759.494 4726865.279 2240122.441 3284674.1 4296376.208 5508848.982 5366079.142 1094799.358 3031162.78 1509867.953 4087449.591 407.1343_23.1 C06825;C07601;C09279 Amlodipine;Ginkgolide A;Nodakenin M-H;M-H;M-H Multiple InChIKey=HTIQEAQVCYTUBX-UHFFFAOYSA-N;InChIKey=FPUXKXIZEIDQKW-UHFFFAOYSA-N;NA 407.1343 23.1 3;3;3 407.1847_177.2 0 0 0 0 0 108682.9042 350207.7503 0 0 0 0 0 182331.1568 97136.38224 0 101970.7938 0 0 98366.71151 0 0 0 534915.9558 312026.974 0 137597.661 201780.3189 0 0 0 0 0 113468.6717 0 0 107014.0094 107043.2343 0 0 0 59109.22886 112343.3213 0 0 180698.4086 0 0 0 0 0 0 0 0 0 134583.1065 147244.4847 0 0 0 184324.1373 0 0 79141.23258 0 0 0 134390.0726 563157.4561 106907.9422 0 0 0 0 0 0 0 0 325204.5992 0 123206.4495 0 76783.33889 0 0 0 0 69125.58456 100014.609 0 0 0 273627.5177 0 0 0 0 0 246138.2105 0 0 0 0 0 0 0 0 0 89393.75943 0 100159.46 0 0 0 0 0 168715.3494 0 0 0 0 0 0 0 0 0 0 0 166529.4305 0 0 0 0 0 0 0 0 0 0 341622.4686 0 0 0 0 0 0 0 0 0 0 0 426005.9343 54288.763 0 0 0 0 0 115899.8703 0 142774.0959 0 0 221250.6794 480381.0889 0 160082.0485 0 0 0 0 241717.5598 0 0 0 119583.0305 0 0 78030.57622 0 0 0 0 0 76055.03794 50767.59562 0 0 0 0 0 0 407.1847_177.2 C09319;C09724;C18412 Abyssinone V;Lonchocarpol A;Senegalensin;68-Diprenylnaringenin;Silafluofen M-H;M-H;M-H Multiple NA;NA;NA 407.1847 177.2 3;3;3 407.2046_49.5 11438106.27 13443474.03 11941426.99 11765972.67 0 0 576696.2586 1984913.285 1238374.039 459558.4632 1622911.458 4409466.353 9379703.629 12996482.4 1801672.199 1995593.247 2306660.966 2658350.664 6416668.909 1854757.139 13367462.67 538669.1913 97621.67684 347004.9033 0 0 194664.7015 13727105.89 2722200.25 444667.7732 870410.0581 212080.897 4874845.847 6258961.08 1496634.147 4713576.091 3419193.202 15869.76793 0 443986.2345 0 3693847.198 2482384.174 4172019.075 0 0 12809913.36 12288537.4 14634559.57 14221421.35 17583140.4 18023200.59 979627.3147 1045342.924 3542945.208 8528936.522 1902954.987 1062537.856 2484300.894 7425907.295 1560774.543 1093473.083 1421106.745 824432.2621 537837.1412 676165.2887 4052645.943 1607262.857 1009794.802 1903332.589 834844.0398 1298556.764 1080469.758 1086778.821 892741.3187 4508963.144 1413221.176 4512418.542 4278549 2078962.579 1518605.096 1668228.435 3850020.092 1596394.082 3790191.118 4580438.889 2768062.103 2170223.664 1581962.025 2002819.997 3227119.386 4246948.981 916592.1455 938180.4013 16092824.04 16556502.58 12897334.45 10464311.4 12741224.59 11690009.3 0 0 1515308.085 5301069.468 6408837.159 0 900630.7244 325189.9543 2341650.575 0 1925215.83 7413262.758 505683.3414 4448224.357 1175052.243 760648.0704 4542183.074 1323591.348 1418547.447 0 0 0 3357321.529 6396843.58 21058712.91 5563130.755 0 3830178.5 3256604.185 13336341.1 1553930.729 1887638.312 14088494.97 2837496.949 4470997.051 612484.9412 3009188.455 2240510.257 4107837.222 87602.95345 0 0 12037811.53 12017989.21 9920755.163 9434704.492 12294059.89 12523196.99 1001491.742 915259.4219 3365235.826 1717258.685 2624199.53 1986244.839 1570340.47 1243060.766 1473395.144 3084127.009 21761675.16 1549641.532 1033164.032 1372827.377 3075898.809 2328734.438 1225260.033 3221864.946 2645903.561 960141.5175 933353.0048 4640396.042 13429007.46 1641929.661 1543287.509 2397179.91 1968030.708 2891204.213 1032463.78 1439423.287 3380767.13 3826206.584 1784992.86 2132426.826 1144139.649 1420991.096 881466.4937 924820.9098 773321.5499 13027186.39 13106537.69 11837811.02 14486985.03 407.2046_49.5 C09071;C17031 Cascarillin;Nigakilactone F M-H;M-H Multiple InChIKey=ZOWKQQIGQBVKSV-UHFFFAOYNA-N;NA 407.2046 49.5 2;2 407.2084_140.4 0 129423.4798 3635656.484 3411100.292 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 3997420.942 4177534.54 106910.3585 569340.7949 4803817.969 4971065.176 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207758.6936 0 0 0 0 0 190292.6764 0 149320.4028 158730.6391 0 0 0 0 0 0 0 0 0 4990465.673 5186381.711 572530.3988 723033.5223 5196912.718 5114274.459 0 0 0 453546.0261 0 0 0 0 0 0 0 0 296123.4653 267832.3753 0 318542.2708 0 0 0 0 0 379248.8079 0 0 0 0 0 0 0 355156.0165 0 377077.8384 0 0 0 0 0 0 0 0 275507.1343 0 5284426.667 5410433.809 786960.149 615065.5307 4482648.899 4551843.607 0 245766.2527 0 0 225943.3424 0 0 0 222733.4125 297384.0687 176015.7892 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5616934.529 5491922.458 752252.2561 467722.3474 407.2084_140.4 C11990 Oleandolide M+Na-2H Unique NA 407.2084 140.4 4 407.2181_166.5 2248550.414 2127765.813 763853.5354 860221.6388 269906.5343 287723.0906 0 70993.50586 0 0 88682.76674 225065.4842 0 0 122633.7106 83519.5134 186685.8124 90737.23239 0 81849.81057 0 0 132578.8106 262392.512 169485.8356 213319.3106 108791.3587 132061.1188 0 251854.3258 98958.21144 83875.5089 119679.5472 121853.6369 0 0 88445.55626 0 0 165545.1931 96772.61479 0 0 0 230091.1339 217311.974 796924.6789 745318.2758 2236053.893 2200670.287 1167967.183 1159857.215 271531.4369 198829.9468 0 0 403976.6833 0 116503.0516 0 106330.9691 135571.4888 418713.6 0 0 202098.9855 0 130135.5872 0 0 0 61401.53336 131238.2041 141156.0231 118467.915 0 169763.6406 86619.26527 0 43039.43264 80780.24691 80112.72261 0 60155.13515 0 0 84388.0096 242736.5951 32790.60801 0 68408.4436 0 175348.616 179888.7516 1134697.26 1300710.797 2034822.142 2273174.148 1048626.769 1062419.084 194356.0547 181568.4603 0 0 0 0 62969.26863 0 0 396640.2502 0 0 0 0 62735.26418 24463.1382 184553.6959 133850.6644 67573.16423 0 146641.3583 159499.2057 79825.33788 132556.1497 161676.5319 69549.28794 0 256621.9024 347235.8659 0 0 148586.2297 348484.4063 0 87167.03395 0 0 0 109297.2433 72527.54994 194513.0908 190482.3254 911742.9442 842993.6751 2276914.087 1740017.788 643149.3259 711982.9649 44055.19097 0 0 0 131911.547 0 0 0 0 0 205734.8293 0 16500.74932 0 0 0 0 0 0 13248.93001 15142.78685 0 0 0 0 0 41196.86054 0 0 0 0 0 0 0 0 0 0 40876.9592 33363.87683 600899.8634 650088.0167 1840897.093 1474522.498 407.2181_166.5 C01192 Palmitoylglycerone phosphate M-H Unique NA 407.2181 166.5 3 407.2444_247 1205925.087 269742.8865 121080.3521 502103.0545 0 0 822362.5107 1000118.756 726047.7569 928436.8975 719984.6489 1152277.625 1360123.098 740605.4752 1001630.524 563706.1143 933862.9678 893184.6397 753563.4868 1049279.021 1068672.845 0 1436822.112 1110645.681 0 0 1117375.57 1171078.898 630633.3392 1808593.414 1028512.578 829476.485 1084431.701 1553865.287 857592.0079 1794663.681 1019065.903 842439.1522 1065816.909 640063.2024 1018137.892 798671.4634 0 602828.9638 0 0 336203.9075 0 0 0 0 0 0 0 1812699.543 709278.4429 1190816.665 758140.9701 705589.3131 534613.6753 569030.3895 876102.4924 1506180.177 1167408.501 1280007.402 1378737.113 1163001.709 1562537.061 1005434.909 999240.8102 1216148.783 834333.3377 318535.9497 1422008.336 979529.1527 1207385.783 784631.9568 1411537.418 994460.2573 778046.8848 1318833.894 1029948.196 775502.9238 860311.1061 897233.6675 1083454.629 859797.1852 918748.439 1033738.143 1025862.121 1100190.955 1157626.441 0 1095921.688 0 970604.564 0 316223.0815 0 1241647.573 0 0 1249324.229 1060378.449 1296900.487 1362510.705 969383.8363 1658674.13 854855.8285 1175094.135 819395.6461 765106.4924 526958.587 975391.5315 1081194.547 1154508.002 1168792.035 787515.0304 817442.3498 999940.6407 579851.6372 0 1267198.3 1733788.846 1317008.566 820535.4046 813801.9692 938372.7395 1264369.444 1188059.995 990385.5982 1179085.303 995130.6988 1354492.524 1194455.53 813717.9976 1036299.742 1249994.794 1077730.165 1244701.159 0 2239929.414 0 912770.0586 0 712099.9136 870139.9556 888782.2035 0 0 1627201.465 792277.1312 745414.6888 904999.7779 2153490.203 921236.4178 1114415.161 893226.3169 970160.5429 860459.5792 869556.7779 548125.2906 842342.565 1068742.625 803207.2275 938547.8242 1330674.657 571683.9885 0 825176.5792 780692.829 640847.1844 1218814.441 711215.4274 733257.3024 1218104.908 851921.633 1029672.708 2281454.536 1037098.131 814077.137 1226045.845 1129967.314 1558793.596 1056775.519 673056.5388 0 1390805.141 1177781.159 924964.6431 30483.84469 407.2444_247 C09063;C10767 Asebotoxin II;Dimethamine M-H;M-H Multiple NA;NA 407.2444 247 3;3 407.249_231.8 0 0 0 0 0 0 1134724.058 0 0 1304532.605 121209.2312 0 0 0 0 743448.0763 0 0 0 654642.4528 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1033514.638 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 0 0 463521.7799 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 795074.3844 0 1142768.779 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 407.249_231.8 C10767 Dimethamine M-H Unique NA 407.249 231.8 3 407.2546_209.3 5234798.095 2010122.177 1325387.6 1376046.026 5718663.171 7024953.591 19778911.15 19073894.45 18880589.09 19311064.84 19213517.4 18398503.06 21689051.37 17338021.22 21016627.5 20168551.72 18915788.41 18011338.02 20684554.63 21078435.43 18073030.56 19556510.93 20478117.93 21617583.78 7533753.388 7850949.699 21582651.02 20596449.21 20078652.16 14862713.4 22880007.48 22221496.14 23062961.09 23424557.01 22446001.86 14249045.71 21730932.11 25529651.17 26660114.65 26431808.61 17541729.94 19748938.7 16849341.16 15648360.23 8093068.954 8035685.528 5167209.465 4035930.705 2903806.968 1297391.361 191273.623 0 2243615.866 3158090.851 20990460.43 21720144.99 20199468.41 17701432.88 17937050.83 17012223.57 16766773.47 14079548.99 16849880.08 21507104.01 19444102.74 18997423.4 21957245.67 27118463.32 19925241.72 20650483.63 20699781.93 18269971.01 7139462.199 7112119.478 19415105.5 23662172.86 18773662.91 24084428.03 18556062.25 18409654.79 22926842.67 22878233.92 17106359.79 21351109.87 17708652.25 21782680.24 18771844.08 19487212.46 17762869.58 18105399.29 20252675.07 21934372.79 7285511.093 7249130.967 6436803.168 5709696.727 5567285.884 3286557.932 436698.9797 327855.0605 1931407.657 2436526.283 20499945.96 23051173.24 25944426.63 22790243.22 19758730.94 24025656.18 18939612.52 22168311.72 18875487.28 15261986.37 16716763.27 15858873.13 17046114.12 20530973.92 19618456.03 15547093.64 16568729.67 18451042.1 5646436.923 5657506.454 19296631.87 20683221.66 20039856.93 17226742.17 18415642.21 19560731.98 25248607.55 22135995.77 20086677.36 18941125.27 20927138.59 20246101.21 21060708.23 17513351.11 19571363.51 19513901.32 21368828.87 22119331.98 5307175.738 5185105.958 7349622.549 6284188.192 11627419.43 4324670.96 2423513.613 2266379.021 4240425.315 4850715.151 17553145.94 17442717.74 15809169.29 20616155.3 18163021.18 17486502.55 14778089.45 15127897.33 16500983.25 18473835.31 15194611.22 14349896.23 20176019.32 22165450.48 14899909.79 18845223.31 16998051.72 6979784.589 7075635.763 20563368.74 19502768.26 17295938.04 18178226.58 19122871.21 23534454.88 23810502.72 19233468.22 21149406.84 42063345.43 19075782.62 20937618.12 20771625.81 21241451.24 28905527.72 25582367.16 8119954.736 8196806.695 10319173.31 9148331.347 11826338.61 11115687.77 407.2546_209.3 C08581;C14663;C19901 Azafrin;Testosterone isocaproate;17beta-Hydroxyandrost-4-ene-3-one 4-methylvalerate;Luffariellolide M-H2O-H;M+Na-2H;M+Na-2H Multiple NA;NA;NA 407.2546 209.3 4;4;4 407.2626_222.9 498435.9982 0 930206.8157 1295961.988 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 75743.07673 0 83579.16544 0 165286.6873 0 0 0 0 0 152687.558 0 0 166236.8432 131395.6139 0 0 0 0 0 0 0 0 158650.6364 1664091.079 145318.7001 205219.6373 0 0 0 0 656934.8197 0 690614.8948 478807.7518 78559.98454 261189.6994 0 0 624675.8246 267996.9009 0 0 0 54774.50403 0 0 0 0 0 501202.8725 545216.6312 0 443703.4186 520929.5618 0 540443.8571 604609.6227 0 449266.4467 113764.4237 0 0 0 175813.1348 228760.1536 485289.7415 376989.9842 0 0 575572.5547 351968.8049 374682.7815 743163.079 0 0 0 0 514884.407 319551.5823 333375.3404 213877.8512 205408.7564 255950.5796 304244.6372 0 262668.9694 233535.345 270947.7267 203477.0925 298681.4943 185425.475 186433.2796 191478.7599 274817.6655 140922.4846 426015.4139 219991.5582 244942.6782 397874.6807 237635.749 267449.2379 186761.5271 289216.4334 160049.0937 270569.0504 0 237945.7008 189932.9982 144882.9798 158298.6962 0 220841.7732 160278.4826 352936.5893 254779.0356 173739.5541 207183.907 359545.512 626023.4986 2979228.006 596825.3009 0 0 573113.6147 0 689601.0847 0 0 58894.94444 311087.1334 333359.8399 310660.2096 0 141678.9929 288893.0558 344165.4975 321521.2197 497268.7815 0 393449.6514 96292.78978 631169.8609 254720.1317 802088.1308 112644.1992 479232.3855 216068.7653 88357.22974 365327.1802 0 0 0 294411.5571 353894.7621 267437.5791 0 304644.1036 242459.1294 140305.1157 247348.0316 430073.4134 0 155565.9391 337872.6291 425367.0325 499959.4802 0 655711.1679 407.2626_222.9 C08581 Azafrin M-H2O-H Unique NA 407.2626 222.9 4 407.2782_82.2 2496356.59 1584134.341 3489251.301 3624081.762 342076.1622 332827.4348 0 0 357275.1155 0 0 0 368297.2241 0 0 0 0 0 0 366642.563 328126.2431 0 0 368151.6065 338280.5203 342713.9735 407606.2479 0 0 368180.6682 0 0 0 350141.3987 0 876507.6066 339886.3331 0 0 0 327794.1979 0 0 0 334128.0999 332159.9435 3477826.657 3414977.357 1527171.269 1116713.808 3055202.547 2856203.326 78386.18284 79329.65131 0 0 80552.7416 0 0 105804.0878 82880.03188 0 0 0 0 0 0 77918.27554 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247853.8379 0 0 0 0 0 0 0 0 2572803.56 2666487.752 922936.9145 793913.0007 2799387.544 2662561.113 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 2230348.16 2369782.492 741717.8208 671561.2558 2421452.22 2286620.205 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 2125381.433 2327497.661 464513.0551 1946164.68 407.2782_82.2 C00695;C00695;C00695;C00695;C00695;C00695;C00695;C00695;C00695;C00695;C00695;C00695;C00695;C00695 Cholic acid;Cholate;3alpha7alpha12alpha-Trihydroxy-5beta-cholanate;3alpha7alpha12alpha-Trihydroxy-5beta-cholanic acid;Bile salt;Bile acid;Allocholic acid;Allocholate;3alpha7alpha12alpha-Trihydroxy-5alpha-cholanoic acid;Ursocholate;Ursocholic acid;3alpha7beta12alpha-Trihydroxy-5beta-cholan-24-oic acid;3alpha7beta12alpha-Trihydroxy-5beta-cholanic acid;7beta-Hydroxyisocholic acid;7-Epicholic acid;Avicholate;Avicholic acid;Haemulcholate;Hemulcholic acid;3alpha7alpha22-Trihydroxy-5beta-cholan-24-oic acid;omega-Muricholate;omega-Muricholic acid;beta-Muricholate;beta-Muricholic acid;3alpha6beta7beta-Trihydroxy-5beta-cholan-24-oic acid;5beta-Cholanic acid-3alpha6beta7beta-triol;3alpha7alpha12beta-Trihydroxy-5beta-cholanate;3alpha7alpha12beta-Trihydroxy-5beta-cholanic acid;Vulpecholate;Vulpecholic acid;1alpha3alpha7alpha-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;beta-Phocaecholate;beta-Phocaecholic acid;(23R)-Hydroxychenodeoxycholate;alpha-Muricholate;alpha-Muricholic acid;5beta-Cholanic acid-3alpha6beta7alpha-triol;3alpha6beta7alpha-Trihydroxy-5beta-cholan-24-oic acid;Bitocholate;Bitocholic 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=BHQCQFFYRZLCQQ-OELDTZBJSA-N;InChIKey=BHQCQFFYRZLCQQ-OELDTZBJSA-N;InChIKey=BHQCQFFYRZLCQQ-OELDTZBJSA-N;InChIKey=BHQCQFFYRZLCQQ-OELDTZBJSA-N;InChIKey=BHQCQFFYRZLCQQ-OELDTZBJSA-N;InChIKey=BHQCQFFYRZLCQQ-OELDTZBJSA-N;InChIKey=BHQCQFFYRZLCQQ-OELDTZBJSA-N;InChIKey=BHQCQFFYRZLCQQ-OELDTZBJSA-N;InChIKey=BHQCQFFYRZLCQQ-OELDTZBJSA-N;InChIKey=BHQCQFFYRZLCQQ-OELDTZBJSA-N;InChIKey=BHQCQFFYRZLCQQ-OELDTZBJSA-N;InChIKey=BHQCQFFYRZLCQQ-OELDTZBJSA-N;InChIKey=BHQCQFFYRZLCQQ-OELDTZBJSA-N;InChIKey=BHQCQFFYRZLCQQ-OELDTZBJSA-N 407.2782 82.2 1;1;1;1;1;1;1;1;1;1;1;1;1;1 407.281_286.3 8995695.055 7654220.017 6714941.657 4124777.29 2109335.92 3068732.869 5237331.944 5081301.619 4248815.871 5217798.47 5510378.604 4887022.657 3882529.078 5105100.886 9041337.508 7512073.596 3930666.601 5426606.244 3306513.701 5893285.25 6054981.375 5732921.652 9256214.257 6190591.583 5384161 6471704.3 6171650.913 7000559.34 8822826.207 8230861.511 5718527.802 8601266.324 4377695.965 5628636.924 6382348.141 7424717.08 7215149.937 5530234.959 7468790.398 5402986.356 3707234.348 4807142.812 5159179.258 3646612.075 4856499.256 6317440.428 13802119.39 11497175.51 4413922.751 3144033.923 2812509.081 2335363.829 2170586.576 2384145.578 3433099.076 2626347.984 4151026.008 3374626.204 3758494.068 3285739.906 5454289.93 3077989.634 3896274.044 3291657.091 4642087.124 5114357.675 4323522.117 11061392.46 7272680.861 4998640.064 8097673.293 11480043.61 12045218.33 15503018.76 5055867.436 3823742.89 5551254.415 6227271.653 5729779.251 5058641.731 3743412.213 3559654.502 5399436.225 5916029.891 3792695.327 5063418.398 9058950.484 8826564.637 6067222.05 9227399.394 4446217.537 9521009.25 10598824.22 15313177.13 8313650.347 8582539.331 7304177.298 3413666.614 3578052.278 3192049.67 4826273.115 4573396.452 3077617.569 11806632.1 6164446.147 6881308.152 9393494.523 6152671.513 6824749.845 7868891.797 3918181.833 5045089.776 4144742.421 8761547.634 5209919.561 6139239.485 8375292.439 9852613.602 6145756.831 7816707.475 10533495.33 11767957.74 4610216.949 7076961.629 6805786.949 7278819.634 7925879.27 3099930.926 4033343.023 3988047.863 8349475.778 8176940.756 6668015.224 3262316.878 3642141.164 4103487.572 7086885.14 6711850.285 9792764.38 7404809.316 10198152.6 9929570.481 6138314.472 6304571.701 3808369.307 3900393.075 3835996.213 3199457.557 3595086.596 7309249.888 7695035.496 8600991.011 4422590.66 5912221.132 6085291.744 6338122.357 2312881.143 6306402.961 7477486.405 8724701.21 10222455.96 9362849.525 4614307.175 8117182.47 10241183.21 12976100.33 9472349.083 6214066.025 9864052.21 4057279.09 3216973.986 7739604.282 8762177.722 3588075.931 5270900.314 4640726.873 8446325.313 9618158.328 3596715.954 5465908.546 7122738.927 6238701.079 3434115.802 3829947.711 3652286.295 6286688.728 8654098.768 5464077.341 3575608.49 5470800.202 3251071.8 407.281_286.3 - - - - - 407.281 286.3 4 407.2905_289.6 2621109.857 1528076.988 640182.0217 0 230550.9864 674587.0581 2077935.446 2463521.997 2850455.094 3069723.417 2885716.127 2826128.82 2794188.858 2974663.389 2911054.93 2942146.907 2480514.676 3257827.968 3130924.731 2917494.935 2852614.807 3242808.889 2767771.894 2831517.472 1282886.872 1565656.731 2845271.968 2682998.31 2769300.239 3038681.666 3086417.514 3413260.737 3215724.814 2933414.999 2664636.283 2483758.713 2845067.367 3127338.357 3574413.402 3190588.763 2731492.477 3666153.284 2585784.116 2446629.77 1374155.001 1398880.616 1299029.1 1025898.297 215767.476 274441.4761 535463.4921 225728.3669 357540.8619 538568.5663 1686041.225 2168832.582 2175412.261 2080643.923 2502750.152 2116554.2 2254950.348 2538003.003 2079800.467 2837528.878 3400423.636 3303061.355 3333750.873 3447865.601 3336111.467 2827643.284 3128719.529 2034656.965 1858445.449 2908501.642 3088638.931 3598137.683 2638862.286 2904803.439 3588816.681 2307614.878 3404445.495 2771589.037 2535699.844 2530900.272 2315971.414 2821038.68 2726958.472 2886818.138 2758197.772 2721445.845 2782799.236 2688613.19 3208382.238 2832578.315 1539178.367 1764595.701 1516187.236 1239990.82 548881.8115 856331.1121 719758.5359 1236762.242 1688383.851 1821506.607 2884112.082 1838393.088 2514709.773 2989347.743 2532070.006 2361871.283 2636468.616 2046359.034 2240690.186 2888015.263 2497434.843 2765405.096 3575540.89 2158317.274 2183001.619 3040369.807 2997833.125 3310378.141 3314898.15 2043270.475 2946179.96 2493971.429 2314690.547 2937868.241 3482223.779 2202859.412 2471324.486 2819103.14 2540143.489 1681689.48 2389140.19 2488481.148 3946417.809 2814470.641 3573343.078 2369562.774 2612212.821 1957453.519 2283542.249 1511796.283 2530803.384 1117139.968 1213521.58 992702.7316 1064127.433 1386305.899 1949169.547 1805626.171 1748281.595 4188362.384 2360092.6 2454389.972 2804842.585 3311462.546 2396279.243 3256134.005 2674651.257 2585262.03 3020515.232 3024897.93 1891324.025 2910647.478 2747207.639 4239136.721 2606263.024 2274870.859 2938198.845 1937417.347 2247268.834 2526815.572 2668736.585 2248844.844 1950258.848 3290988.986 3142275.238 1726768.067 2177474.111 2317784.681 2278500.979 2704516.313 2632466.837 2056913.992 3173218.669 2026054.328 2499171.166 2241476.998 1233123.037 407.2905_289.6 - - - - - 407.2905 289.6 4 407.3162_276.9 2034328.831 1513660.465 2002654.378 1564477.641 1827907.602 1386227.362 3239837.574 3492719.792 3186911.81 2564473.683 2269259.08 3799953.316 3302143.146 3070048.367 3575331.518 2796994.803 3474786.738 2665432.495 3093644.254 3980586.603 2778654.923 3285941.878 3548701.102 3259751.314 1981422.282 2068846.561 3564742.643 4049731.349 3391647.79 3341509.757 3499446.977 3789614.24 3067765.64 3718205.981 3483219.888 3250119.004 3727883.328 3535170.772 3721447.976 3646878.488 3067127.029 3058039.655 3268135.825 3255871.008 1969158.066 1606067.232 2512521.898 2274711.744 2474380.268 2822551.979 2208227.822 2081351.57 1519785.934 1427180.749 3699931.089 3544686.954 3427391.254 3474491.044 3665835.197 3416556.102 3574560.818 3353225.357 3042004.056 3576796.534 3533363.884 3052313.351 3402835.667 4049753.032 3516817.877 3795049.763 3546081.101 2783031.913 1554583.187 1749844.543 3872518.593 3834351.437 3207230.887 3950145.774 3269385.548 3136487.017 3553021.154 3213828.507 2780871.745 3060794.355 2961452.004 3364457.046 2798119.113 3542611.569 3059164.332 2889776.173 3395748.48 2951574.544 1267045.554 1264316.312 1896578.973 2342434.066 2008143.695 2428204.306 2386603.122 2463893.127 1396591.745 1517733.361 3761685.74 3275186.848 4072598.694 3495776.138 2910891.392 4314839.548 3330795.315 3561420.912 2547539.241 2897814.323 3148780.229 2891347.966 3118552.446 3484978.09 3585703.256 3201067.836 2070150.922 2936087.757 1852333.667 1827507.321 2861459.539 3516859.239 3331335.528 3297632.539 2999844.888 3080398.562 3876868.137 3964760.845 3405031.81 3601560.284 3395029.611 3481310.295 2942139.997 3175728.494 3004263.743 3745173.429 3054162.082 3071157.759 1399122.613 1382305.055 2218887.818 1528498.335 2960116.188 2217304.67 1823393.712 2308495.768 2081276.15 1882879.147 3768839.793 2874074.646 3433090.819 3729610.037 3099750.736 3303317.493 2762608.439 3933471.6 2719947.126 3068299.152 2685775.031 2641178.609 3978269.043 3435085.711 2662202.13 2820299.256 3633494.296 1601417.83 2497951.814 3571333.561 3245753.715 3638767.924 3616885.767 3141903.518 3401917.227 3653680.104 2597567.117 3568815.566 2128157.972 3398170.687 3569403.684 3262898.424 3782569.386 2552936.693 2778498.448 1488629.293 2030009.788 2018077.428 2228497.585 2811214.821 2880227.835 407.3162_276.9 C10813 Kurchessine M+Cl Unique NA 407.3162 276.9 4 407.4044_210.5 0 0 0 0 0 0 54995.74033 41889.70839 83801.36466 81740.24446 142674.5043 0 145941.0101 0 139701.1441 146762.4243 122655.4714 83831.32391 131911.3612 125238.7926 54550.14396 120166.9579 76545.91817 129124.7722 0 0 126221.38 124540.2492 146821.9636 208481.5026 101425.1749 166995.1538 153276.8535 134679.7471 152604.0978 2411853.508 158692.2715 172787.9066 170566.3717 170860.6549 98461.67464 100150.3901 73058.51037 181479.5007 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1734348.371 0 166064.6009 0 129072.2364 100573.1888 0 97473.12948 0 0 0 0 102114.5143 0 90692.45785 0 0 144560.9273 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1059854.882 140219.171 0 32878.63556 0 0 234372.8787 0 0 0 0 882878.1359 0 0 0 0 0 0 111309.4797 0 0 107979.0117 0 106634.1583 0 0 0 0 0 0 0 0 0 0 223175.3909 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1384862.252 0 0 0 0 0 0 0 0 82628.1617 0 0 0 0 0 9969.29996 0 0 0 0 0 0 407.4044_210.5 - - - - - 407.4044 210.5 4 407.8498_148.8 0 0 0 0 0 0 0 0 56924.02155 0 0 0 222122.1622 0 0 217071.5117 0 142389.2472 0 0 0 145718.1341 0 0 0 0 0 0 0 0 0 195346.7621 0 163638.4415 0 0 0 0 0 0 0 0 119321.5714 0 0 0 0 0 0 0 0 0 0 0 0 0 0 119990.9052 0 0 0 69978.59848 138024.9806 0 0 0 145360.2807 0 0 72586.90375 0 366941.1122 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90188.17673 0 135839.9026 0 0 0 143422.2447 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 58439.64348 0 0 0 0 0 0 105096.3146 57630.11592 0 69649.80123 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 64265.86856 0 0 0 0 0 0 0 0 0 58200.84051 0 0 91514.82405 0 0 0 0 0 123685.3547 0 0 0 0 0 0 0 0 0 0 0 117584.2682 0 100166.4435 0 0 0 0 0 407.8498_148.8 - - - - - 407.8498 148.8 4 407.8652_147.1 0 0 0 0 82911.30198 0 0 0 0 0 0 0 0 0 0 0 0 104880.5271 0 0 0 0 291206.2968 78402.39084 0 0 0 187208.8271 0 0 0 0 0 97104.40613 0 0 0 138064.3892 131485.2576 0 0 0 0 0 0 0 0 0 0 0 0 0 134064.1859 165223.9767 107731.5193 73734.82902 133026.6322 204202.4763 166880.271 66774.42883 0 64629.0882 0 0 0 117785.6222 175229.175 279042.5053 94968.9185 128166.3304 124462.5048 88751.35166 160586.0079 204521.7567 165571.6951 175506.4448 149847.0248 236711.3455 254968.5002 0 72685.21066 0 123453.3889 172097.1241 209615.1634 0 204235.8693 58878.16204 72468.04825 143515.9216 135411.9717 103511.9329 165330.8344 219830.1991 0 0 0 0 0 0 226764.6227 169458.4158 80278.75076 56191.24412 0 172924.5226 40645.60996 0 147711.9484 0 0 45361.56141 114376.7665 203904.3211 206648.5527 239248.8978 232409.6622 81764.6695 79223.50305 39149.8404 286544.5956 208184.5897 106756.7236 151616.1575 163760.4929 231199.9121 132378.0205 92099.56442 0 0 64811.23189 145112.5411 118650.9863 294101.0403 80742.6035 125531.6991 228876.8463 141628.9793 204600.6186 130316.4335 92791.19582 335541.202 0 0 0 0 0 0 202989.4389 84725.86483 273875.359 118058.2945 273565.2565 319966.8982 113666.9032 153482.2551 302684.8629 0 178232.2597 87699.07536 127654.465 202061.523 179140.7776 122114.0736 107056.4323 274097.2404 205159.0934 66967.64817 194370.6094 0 0 0 171996.7285 0 170747.1511 69768.13666 47873.36013 226719.0549 0 48498.87962 76686.05272 101396.597 78891.04879 121639.7523 0 138406.2787 139542.2583 0 0 0 0 407.8652_147.1 - - - - - 407.8652 147.1 4 407.9515_42.9 0 0 0 0 0 0 689306.3129 0 1559123.645 701867.7037 0 0 0 0 0 966377.0201 0 0 0 0 0 911974.1131 534850.4578 0 0 0 966316.924 0 0 0 1397677.046 0 986914.7309 0 752704.2993 940234.1724 1218071.236 982618.3824 1127081.563 0 1664092.715 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1129997.948 0 0 593151.5591 880534.2445 1476385.579 1107139.693 0 976760.4632 0 979394.2356 1115008.65 0 751199.2105 0 0 0 595263.6282 1235044.976 861297.9194 0 0 1192148.109 0 0 0 1800752.759 0 0 1828743.989 1289453.646 981111.673 1447407.375 0 0 0 0 0 0 0 0 0 0 0 187929.8573 1078384.746 0 1480749.54 1862575.89 1892577.286 968323.4527 0 571634.9113 0 0 903963.6593 0 1078952.877 890491.962 0 0 2618641.087 0 0 0 1766547.193 220783.8451 0 945519.7156 772556.0256 884593.6644 1420790.868 0 956310.9603 934089.0969 1092579.717 1183569.366 0 1600402.167 0 1433022.874 636529.2039 1129601.208 0 0 0 0 0 0 0 0 0 0 0 0 673857.0274 0 0 1273092.634 0 645503.7424 0 956613.603 0 1015791.231 0 624119.703 663242.3251 0 735900.3945 0 0 1150174.099 0 1161818.208 896466.4933 0 0 0 0 2333333.361 1809649.803 1600857.945 1130395.301 1049328.745 728238.5639 1131850.384 937882.4642 0 0 0 0 0 0 407.9515_42.9 - - - - - 407.9515 42.9 4 407.9856_21.1 385610.9486 2310764.151 736844.5951 877546.7664 0 0 335148.5182 368633.5239 749989.415 328552.3909 391151.8036 301673.7201 284093.7544 341918.4728 351260.7098 680714.0165 672039.7684 324200.406 382880.1501 317963.3415 381445.4001 383966.6452 642097.6556 366849.9186 0 1118208.142 348427.2361 368873.0992 504915.5604 407789.0794 357598.9483 598440.0052 382795.1879 283103.93 388033.1212 334124.4688 370023.8414 382754.9585 255599.0008 334496.441 368303.2822 409808.3572 399271.2457 357473.1563 0 0 1176266.881 704130.5537 2134221.45 1796300.139 680680.7778 847007.8946 263910.9943 359597.2076 1063873.479 475794.1358 352862.2225 292547.0012 322639.8628 424062.4862 288328.2379 333239.2897 334205.4901 378871.2148 358360.8596 385335.3328 355270.8889 339962.4041 403625.5134 425009.2619 334681.0362 478862.8832 553259.9537 362337.1735 426522.5922 401871.8921 385582.0988 333390.7306 372211.0509 364437.2025 426924.0365 576603.0817 431287.7659 453575.8434 337640.4296 424898.1093 436009.0541 389772.8041 375332.6767 410161.9346 420073.5822 578086.9152 393240.1182 513344.2946 1111197.514 1907381.889 2442038.552 2178386.382 1071321.918 1104876.475 325174.9747 458487.6781 778364.4952 316148.3141 342861.2386 284941.1048 334882.0759 398565.1787 373283.2574 383134.4978 454072.172 367936.6903 372645.2361 328527.8332 406285.497 391823.1022 423757.5 399428.2823 298574.5913 373308.7956 389935.442 346295.9059 372206.3258 340507.3986 432136.1836 286727.0452 280696.5746 443594.1644 391608.8413 860387.466 442930.172 315299.4947 455741.6757 373202.7473 646647.7109 286493.7389 403958.4937 337922.4165 398487.6985 414708.3313 474344.7166 393322.4957 1452871.248 1145991.195 2079515.578 2114486.635 1364216.784 1029560.505 325395.0778 292271.911 375130.5832 428081.0646 287232.6231 316011.8341 370853.3424 475020.2886 395284.8591 338832.9871 374244.3081 338837.3006 460409.1144 398949.8742 449512.7039 609844.5323 336918.3798 514945.5163 329280.0801 623736.5066 325131.3808 328995.1032 466156.0996 316871.0781 327719.7527 380079.8633 375372.1378 413075.0637 378547.1422 299699.857 922305.3993 369992.0855 305850.8709 364189.3127 354640.4315 332487.5793 411984.905 404048.688 415007.2125 1693978.995 1106507.418 1947050.802 360546.7277 407.9856_21.1 C12675 Benzylhydrochlorothiazide M+Na-2H Unique NA 407.9856 21.1 4 408.0146_31.8 0 0 0 0 1538068.508 1910743.357 0 0 0 2101087.475 3007980.926 0 0 3255951.513 0 3050463.157 0 2022051.023 1870424.215 2170208.61 3649089.452 3113789.386 1371106.683 3580996.344 1264052.861 1577910.294 0 0 3868069.386 1722391.426 1046675.41 1472435.167 0 2118931.136 3574205.508 1789418.059 0 1681578.473 1211079.227 1939912.898 0 4025420.554 2899159.094 2006313.918 1777046.884 1683261.275 0 0 0 0 0 0 3153755.44 1752091.765 2304698.668 0 1770729.096 0 726431.2301 0 0 0 3077274.779 0 0 0 0 1366153.76 0 1334554.1 0 3007541.513 4045009.16 2556293.594 0 4447899.14 0 0 0 0 0 0 2518477.839 0 2597828.45 0 0 1326233.054 3117470.347 0 0 0 1579840.978 1742973.187 944564.3723 0 0 0 0 0 2515748.237 3190109.871 0 444170.4133 0 0 0 0 3502974.163 0 0 2150760.952 2390331.268 2357722.605 0 0 0 2765873.975 0 0 2499639.02 1917886.336 0 2842107.697 0 0 2708983.403 0 0 0 2227064.661 0 0 0 1738585.648 0 0 0 2739547.605 2085627.852 1139217.669 1162742.903 0 0 0 0 0 0 301148.8917 2487818.329 3395759.259 0 0 3150908.162 2483638.21 2770448.123 3669742.284 1883480.339 1402424.731 0 1722594.384 2257710.713 2135067.504 1574111.044 1367168.652 2715687.831 2877512.011 2478757.967 3205276.222 1671001.776 3250189.111 1494648.645 3075516.499 2890910.672 2689359.713 2123599.984 1162187.417 2502043.254 0 1089065.54 1262917.965 2203401.027 1625373.295 2738403.37 1626681.837 1168471.959 964386.7788 0 0 0 0 408.0146_31.8 C00008;C00054;C00361;C03850 ADP;Adenosine 5-diphosphate;Adenosine 35-bisphosphate;PAP;3-Phosphoadenylate;Phosphoadenosine phosphate;dGDP;2-Deoxyguanosine 5-diphosphate;Adenosine 25-bisphosphate M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H Multiple InChIKey=XTWYTFMLZFPYCI-KQYNXXCUSA-N;InChIKey=WHTCPDAXWFLDIH-KQYNXXCUSA-N;CIKGWCTVFSRMJU-KVQBGUIXSA-N;NA 408.0146 31.8 4;4;4;4 408.1465_57.7 245270.4019 380646.7639 200849.157 254850.647 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 0 0 0 0 0 0 0 0 185307.0992 165260.5946 364788.5176 201513.9805 296251.2584 233730.5918 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 438696.7089 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209320.9132 179827.2357 200972.5278 165963.4829 203158.5152 210513.2885 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94449.45972 0 219224.3057 190591.9762 192107.0442 200980.3352 215349.3857 211151.3029 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286512.1084 287245.1545 209129.5326 136700.5373 408.1465_57.7 C12386;C12915 Premithramycin A3;Nemonapride M-2H;M+Na-2H Multiple NA;NA 408.1465 57.7 4;4 408.2084_50.3 2421490.107 3062307.902 2660043.774 2655991.593 0 0 66142.97805 233960.2891 0 0 201797.364 777951.3514 2065642.774 2842059.382 237427.5198 256787.2037 300365.3934 364861.4273 1300249.857 223473.3544 3097122.381 0 0 0 0 0 0 3182028.72 349670.794 185674.3344 0 0 900886.9856 1256552.087 60374.65191 773530.7904 603997.6354 0 1040859.973 0 0 591556.2982 244332.7639 772061.1858 0 0 2834620.694 2734186.668 3298484.72 2970591.13 3758945.878 3888787.187 0 0 640629.8578 1729696.079 350078.1819 0 480592.8533 2258393.338 0 300688.1991 242746.4412 0 0 0 526271.8775 339318.4048 0 325329.1103 0 0 0 0 0 821090.2454 329969.6295 860300.7664 674436.7277 0 342809.0367 0 620757.4738 0 753723.7815 783363.3795 398128.7236 405659.8939 288431.6564 405870.9342 565834.9214 493271.6586 0 0 3487996.003 3561948.964 2802891.123 2445968.721 2922919.108 3022691.478 0 0 182555.1131 1064273.929 1330534.408 0 170261.4587 0 405566.8203 0 369175.3752 1625545.234 330915.5322 825414.0309 157378.9077 0 899938.3782 186953.0103 163181.6943 0 0 0 473020.5258 1372860.822 4985617.56 1200647.565 48211.3659 794995.5973 571006.407 2940622.11 250289.874 347372.8062 2959176.431 466746.2725 859233.8571 0 319799.8653 404994.6162 742499.5562 73049.25651 0 0 2761764.841 2790215.887 2324481.321 2519730.956 2674313.279 2731557.783 0 0 693623.8093 0 534780.2197 0 414357.3075 0 0 567568.0758 4855932.329 0 0 0 550032.7264 451723.7354 0 602399.8478 451857.4495 0 0 883315.642 2947034.004 368913.4549 311266.5963 491407.1168 341007.3773 564589.9802 271289.4077 370628.6948 701547.5083 721190.1439 354747.3376 354415.3263 0 0 0 0 0 2862738.618 2824633.124 2613903.602 3107833.883 408.2084_50.3 C09071;C17031 Cascarillin;Nigakilactone F M_[-0];M_[-0] Multiple InChIKey=ZOWKQQIGQBVKSV-UHFFFAOYNA-N;NA 408.2084 50.3 2;2 408.2215_166.3 274613.8177 353481.5227 149103.5791 164903.9696 106290.5338 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183487.2485 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165813.0776 202399.4529 403770.425 443282.1968 114250.7266 108864.0053 0 0 0 0 0 0 0 0 0 0 155119.8642 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 554750.3597 163279.0356 0 331378.5207 347747.4844 163368.9184 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 746683.2378 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216628.3757 0 0 0 0 0 0 14088.48679 104373.315 0 323466.2329 434379.4517 119560.1211 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 366154.9424 0 0 0 0 0 0 0 0 267807.6179 0 90460.26797 72360.05353 470268.739 330708.3044 408.2215_166.3 - - - - - 408.2215 166.3 4 408.237_190.6 0 558284.9185 233194.5034 187056.3927 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164115.0288 137377.9894 289550.608 128472.9733 173298.1742 169042.6476 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 415652.383 353287.1337 288805.2492 259387.0231 174996.1838 288713.1908 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216152.1962 211796.2163 370692.3292 434925.5356 301843.8571 260456.4269 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166957.9501 247469.1203 360408.8863 0 408.237_190.6 C16870 Dinophysistoxin 1;DTX 1 M-2H Unique NA 408.237 190.6 4 408.2533_211.8 0 0 0 171701.448 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 8941.318997 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13464.58679 0 0 0 0 0 0 0 0 5667.708736 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14094.23899 0 0 0 0 0 0 0 15877.96389 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10452.52248 0 0 0 0 0 0 0 28852.73093 0 0 0 0 0 0 0 23207.85787 0 0 0 0 0 0 0 12738.66174 0 0 0 11396.62084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 408.2533_211.8 C12160 Myxalamid C M+Na-2H Unique NA 408.2533 211.8 4 408.258_209.3 853749.2299 0 0 0 1016047.798 1290365.4 4303135.828 4134451.039 4187161.769 4237634.046 4135382.623 3968300.19 4822116.114 3780769.562 4573600.383 4435743.532 4152364.019 3942842.755 4652686.619 4577303.009 3932471.935 4263171.279 4470042.346 4804787.223 1481285.321 1528117.689 4703798.308 4544453.835 4405352.832 3174559.455 5014011.98 4916464.879 5145202.167 5134882.847 5002084.441 3131827.179 4765711.171 5757867.841 5965443.078 5830336.107 3826865.637 4328021.411 3582911.201 3455133.253 1525019.037 1577304.767 822124.5765 741426.2974 267307.8774 301513.6574 21557.71364 0 534878.5951 709611.9316 4626421.69 4843877.653 4403587.745 3962303.765 4047756.262 3833055.639 3736675.969 3130283.655 3740943.961 4765610.162 4323642.495 4192866.844 4859442.306 5918300.487 4457072.437 4582023.592 4642574.703 4038645.264 1634471.639 1601772.483 4265154.647 5200314.273 4187710.402 5290631.511 4102723.484 4075912.883 5037576.919 5051127.116 3790763.51 4729895.614 3971142.127 4760550.191 4111617.898 4331896.31 3982797.219 4129405.201 4621916.524 4886336.794 1664571.411 1640391.08 1356591.541 1098434.653 1886837.205 759623.1895 430870.9236 0 559285.5362 700570.4939 4618716.604 5139189.885 5859783.987 5057697.925 4389342.497 5279363.579 4214400.06 4876123.508 4220915.128 3388616.624 3846784.327 3633401.973 3826678.433 4567840.41 4382659.546 3450901.57 3771136.714 4032990.693 1365105.474 1398993.54 4353905.459 4581003.236 4433081.039 3863683.456 4097762.733 4356751.781 5562188.353 4895610.865 4431474.218 4309331.548 4707138.282 4500851.508 4656818.327 3941509.097 4361291.9 4349773.922 4734747.529 4853494.921 1351200.728 1261010.818 1546412.493 1325548.227 2588442.404 951572.0025 557046.9369 421693.367 1047231.402 1172982.276 3887662.825 3816274.349 3551809.586 4549046.861 4052478.566 3856472.649 3282319.447 3305543.765 3696185.569 4087963.338 3392428.022 3184156.585 4501627.953 4920187.706 3353061.798 4255636.717 3794718.524 1660343.111 1669600.857 4550905.284 4285037.569 3830969.891 4073517.057 4229810.535 5249637.218 5263704 4296379.484 4719202.72 9364976.443 4286131.929 4593133.848 4675580.61 4637180.317 6406159.464 5653735.857 1907162.805 1890038.325 2337719.28 2000895.045 2650936.08 2417728.421 408.258_209.3 - - - - - 408.258 209.3 4 408.2816_83.1 469157.881 389310.2312 686304.2292 695830.221 141506.8917 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8145.097873 0 0 0 0 3637.078114 0 0 0 94905.46285 0 0 0 0 0 0 0 0 0 0 669092.3604 626076.0188 242907.4082 214689.2263 697413.7705 744981.5591 108089.8647 27100.34866 0 0 0 0 0 0 15011.10218 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 638675.3939 579092.7679 185497.0924 199794.5796 664101.6692 687983.0295 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21973.53077 0 637234.3384 563913.0768 187647.9336 105661.0715 639559.2688 582310.423 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 548441.5029 583537.2309 127445.8769 560340.4973 408.2816_83.1 C00695 Cholic acid;Cholate;3alpha7alpha12alpha-Trihydroxy-5beta-cholanate;3alpha7alpha12alpha-Trihydroxy-5beta-cholanic acid M_[-0] Unique InChIKey=BHQCQFFYRZLCQQ-OELDTZBJSA-N 408.2816 83.1 1 408.2843_268.5 938533.206 192839.0973 1707184.306 396366.9746 561837.3897 742702.8524 376605.036 1028475.694 613429.6876 422875.5319 441516.7831 425477.1169 1147316.328 538861.6017 319259.8552 454429.4939 633231.0675 554074.8495 511722.2917 724443.997 422433.9743 479325.5801 304251.8254 540995.7456 779413.4559 592896.1786 549280.2668 375369.4141 409830.6311 517840.0067 438428.6528 580328.5791 511153.4743 616212.1478 216292.1867 700432.2586 493917.0112 384590.6661 584765.725 681503.5174 1032236.484 990348.5936 527207.931 466867.0604 400347.4642 394716.6028 672814.4148 381853.8098 0 225907.9428 0 0 791177.6088 202484.597 465657.883 392922.7918 332848.8293 369623.416 530890.7644 470460.3421 447275.7398 508742.4338 595404.4724 700883.469 1183055.143 397761.6694 400963.1861 352761.653 510933.4293 408091.6466 455694.6657 923991.6286 984916.8274 1308439.606 514313.7277 406027.5641 572702.875 524401.6508 858629.2593 529703.3007 261130.1452 376168.4449 464090.0484 333910.4836 355434.9176 484447.987 550873.8499 694932.172 969106.7863 547268.0511 546557.7065 519694.1005 946002.0104 630315.0943 336864.4282 497367.356 1036158.753 583979.1209 206671.2054 260555.9792 1125089.171 379939.0226 427612.7932 338943.9936 322097.3888 537622.7273 522471.9606 1490222.563 639998.3808 368259.3214 533051.3876 391108.2814 386489.0788 293911.5688 323648.7782 524788.0105 722314.0214 413029.5031 549323.3506 369436.4055 1384493.352 710142.7937 395149.6896 756035.6048 396805.6897 136030.9669 702803.7157 544164.1854 371750.1626 735525.3364 555364.3975 570902.3667 588038.1553 969005.2921 410928.9797 663352.0512 650778.4309 780728.5773 358685.0158 584890.3795 734300.1027 1759398.52 535370.3036 534310.154 1226972.438 787201.9296 266196.8773 305416.3518 307482.4293 339739.3412 383412.5313 806639.4262 494762.8388 575045.4019 486928.894 522895.1458 380818.7438 420921.4651 404307.365 534209.4955 385459.1939 1123869.425 595044.9893 460772.3309 498747.7636 546284.2652 479936.2652 1526361.121 999336.885 400658.4272 280856.9405 227074.2081 769437.357 560006.6118 1129639.449 434543.2313 809746.3625 345644.1918 632521.8344 462550.6892 485629.169 622177.6945 574837.2302 884942.74 581644.6078 1001134.119 1211211.491 556980.5713 1000870.668 204866.706 317347.3967 408.2843_268.5 C04218 alphaalpha-Trehalose 6-mycolate M-2H Unique NA 408.2843 268.5 4 408.2941_294.4 531797.4437 0 0 0 0 0 376826.1068 473853.694 711211.7101 704931.4096 680049.8775 769339.4556 540002.5714 568016.7853 813503.8865 828292.127 579638.3965 543755.8148 673020.0147 722876.7742 542298.7851 551712.4463 650968.352 709054.0025 68639.54081 67822.76227 630696.9 550344.3592 631881.6702 517796.1078 592645.7475 684000.6957 737325.539 647299.2986 783933.516 231341.0789 593955.4447 530836.7275 1004285.836 687402.9212 526990.4678 508808.1492 488137.4737 303697.609 39508.45187 0 59977.81827 0 0 0 0 0 0 0 222066.098 360874.2517 410275.4953 413274.4743 533876.4461 400709.8641 438495.1293 215632.7876 379874.5968 922951.2854 804421.134 636499.0902 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8448407.921 6191661.017 5126519.691 7803569.783 8722498.473 6851653.334 5564725.716 6619790.205 7102061.724 7265539.205 6620417.947 9513119.579 5420192.968 8838158.968 6986279.615 7207869.495 6783603.165 6425943.973 8437559.01 7891406.292 7460870.576 8047835.942 7478190.825 7324547.23 7488941.669 8952144.56 6528609.432 8275916.552 7928207.875 7463238.875 8294118.577 8752013.983 7199921.882 8669478.099 8092344.125 7252164.921 2426224.306 2686066.002 0 806633.2864 2400395.569 2038129.989 5842159.015 6365199.576 7911604.524 6674510.879 9712217.006 7465266.662 8341152.248 7558467.388 6880995.598 8363040.535 8504882.779 8671122.082 8608739.672 8106170.594 7836495.685 6956845.39 7767397.496 8134719.889 6835954.821 9727400.537 5774110.081 5909041.92 7424977.499 8649751.877 7731921.951 6489999.187 7296331.196 7507149.686 8442004.678 8174992.863 7558714.373 8471453.727 6850777.347 6932034.968 7130156.998 8163568.873 8441070.476 8135330.29 8033016.965 6842330.953 7739409.686 7174460.61 1586791.462 1929925.201 1652735.171 0 2056464.924 2121702.204 6583345.176 5122748.914 8499318.39 6876510.397 9026960.575 9952252.51 8605194.228 10725335.85 9480191.587 7124373.549 6161555.735 5703120.464 9457541.619 6273428.835 6111714.862 7500479.698 7773948.46 7667055.432 7358045.076 7918177.997 5473211.438 5699044.244 7472813.773 7203270.589 6079548.148 6675499.079 7166516.751 8098551.343 8257150.15 5443365.465 7958366.404 6101916.373 7402962.722 7023017.331 9757469.392 7867338.409 7688482.854 7751734.43 9453059.66 9521879.31 6295365.03 6344428.177 2369670.522 2129723.542 2923347.504 516867.9301 2368085.645 2507276.343 6281890.56 5841842.851 7706876.258 5870420.736 6594347.953 5839699.936 8124237.313 7896949.881 8644120.307 6922547.163 5559577.868 7787042.779 10342531.56 10118775.46 8895332.46 7545133.384 7667999.131 7013315.599 6695853.575 5262594.527 5805623.938 8298330.709 5238615.062 7200955.533 5551909.47 7343582.353 8487921.957 8156116.049 7877138.033 7393348.201 10732793.99 6858306.523 7791017.605 8330312.584 8135453.7 9086836.544 9297313.479 7972380.329 7388651.004 2817319.089 2549508.27 0 7380365.754 408.7675_24.3 - - - - - 408.7675 24.3 4 408.8265_130 0 224980.5678 199369.5696 307197.4849 125822.9041 190848.4116 123739.8568 332333.2395 0 543254.1879 216912.2081 0 505117.9464 0 0 0 197252.9167 0 333319.5897 315855.3225 0 641081.42 395219.6486 373144.8901 130855.9736 0 0 0 0 198788.117 741630.2062 853505.7187 0 0 578087.1719 0 0 0 231763.6378 131265.26 190472.6054 0 0 454976.471 371558.1528 0 0 268871.6475 116131.8189 197030.9993 295816.2437 305721.0653 328355.3769 0 0 0 620626.7153 335296.1236 390937.002 340540.3372 581197.5286 462219.696 0 0 0 0 86147.81782 0 0 396088.0669 0 0 0 0 286714.9097 296973.9502 355581.0156 0 0 0 128993.7275 481532.7568 0 310246.7025 0 0 389171.6107 0 242994.7532 0 0 0 300315.267 0 0 0 317095.3566 0 0 326208.2753 237947.4563 0 203392.5763 419973.269 839844.9694 457029.2135 0 0 0 0 0 304242.0938 0 0 0 0 0 0 0 0 197722.0961 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23878710.3 8054480.841 13273307.6 17081097.32 31565953.84 13604466.03 16672115.05 15753571.97 8181260.966 15194061.2 11188197.97 16471227.77 10197518.62 12594286.93 10643566.54 11088114.34 10328021.19 6442744.612 6456864.165 11117373.72 10960643.64 5972929.641 5962629.836 9051666.492 6791393.292 16194378.24 5940351.154 7504073.163 8180147.147 15364186.27 11623330.03 8651007.337 18157811.14 30651836.54 15930297.51 13730357.91 17458657.1 13212598.87 17237887.4 15038929.53 14175891.6 22152019.17 7154387.42 7078050.424 14150467.17 34879409.49 12836389.6 12220034.32 27347046.16 22074651.48 9448044.443 21283713.25 14729154.18 11885323.98 21622914.87 12002807.45 14438944.86 13865930.48 13010343.26 12570032.55 10876045.2 10989749.13 5821907.722 5478424.542 10156801.68 15078580 408.9017_26.3 - - - - - 408.9017 26.3 4 408.9438_34.7 0 0 0 0 3620113.929 0 321879.9079 0 7536191.207 3721792.099 1312599.542 0 0 0 0 5521533.91 0 91531.11728 0 1319373.334 0 3779011.949 1115850.212 0 922534.7712 0 3292476.185 495337.1788 0 1922257.956 8217331.305 0 2341484.359 0 3131515.189 4855394.826 6740193.078 4148355.217 5722410.189 0 8724954.549 0 0 0 0 0 0 0 0 0 0 0 3038276.493 329632.9374 4770852.814 165949.9827 0 3748689.695 550741.3749 0 2189274.485 3170544.788 4792108.032 5584889.334 766174.9229 6363879.988 0 7038764.719 5921562.556 182793.543 2470177.596 792449.3181 322418.3696 303354.1928 1905111.779 3556745.551 2890297.562 0 199617.7921 7754566.622 104548.1282 123077.5059 0 5639816.362 524122.5092 0 6754188.997 5080265.203 5448992.965 5822928.841 0 0 0 0 0 0 0 0 0 413760.9881 640795.4411 2008230.205 2890295.229 205756.9699 4775065.675 5370601.974 4656275.625 7080201.499 0 4772248.242 0 258397.2824 3327786.633 0 2484489.089 3557750.19 0 1678955.491 5689992.465 455712.0391 0 322213.8116 5183009.667 898550.2583 150924.335 2271301.803 2366687.421 2197841.048 10077727.07 346205.1286 5989688.777 3214521.417 7661543.878 4697117.887 0 3526812.764 0 3524816.889 2097340.967 6175622.132 0 0 0 0 0 0 0 0 0 810773.8218 0 293458.8304 2046965.982 505311.9247 0 6313702.864 0 3036511.869 0 9211847.315 0 6625943.192 0 0 1613178.835 0 1791286.767 478047.008 466572.2573 4622105.04 251223.5114 6568033.289 3269322.523 0 0 0 0 4866260.292 4637878.046 0 2956993.809 2675217.485 3329800.177 2303449.744 7482625.181 0 0 0 0 0 0 408.9438_34.7 - - - - - 408.9438 34.7 4 408.9439_229.8 667073.1065 0 0 0 899891.4699 872676.7063 468092.8182 0 508860.3185 531534.2284 374533.372 538637.0758 0 580653.3172 565407.4687 0 626546.1963 492194.8366 644501.0236 590452.747 0 452269.5282 489373.0258 0 602460.622 489308.8938 602261.6482 606620.0986 0 422660.8804 539182.5146 578885.4479 517632.1174 576347.4879 439068.4426 533817.4311 465479.4683 432263.6133 499662.7434 0 449362.461 0 0 474009.7916 455965.5336 535945.806 0 1025394.123 0 0 0 0 988760.1133 990146.9533 588218.1476 610300.8539 624498.6337 581256.8628 581233.4505 516360.6947 449009.4388 540990.7612 524574.0833 500997.345 358571.039 457748.6881 570698.1033 411672.6406 470146.6976 505915.3246 560631.4632 515531.391 604571.9333 509373.4727 478547.1559 542776.5299 537261.7638 0 511621.751 398098.5026 376310.2874 507606.0666 0 563150.8202 483564.0644 0 496799.1817 430108.2929 502208.8215 529293.2872 554737.7376 0 0 0 0 0 0 523447.1451 0 451895.8293 1016235.464 805154.5597 705726.2895 654608.8333 613573.0028 554008.8318 551260.427 712575.7537 0 499117.9972 0 472589.2325 502386.2655 0 535243.2721 476353.8754 0 554096.7699 499862.6561 537216.1523 494135.8098 477283.7284 491896.5918 524773.0107 459394.4436 349395.744 481019.4469 507119.7803 373854.1783 475154.5786 492700.6526 491472.2371 524760.1985 557956.5334 0 480301.5771 0 562892.7135 580478.3887 582195.9961 0 0 0 470678.4719 0 0 0 0 0 955861.4018 0 808633.1842 663511.3057 643806.1634 0 547618.9131 0 582513.835 0 470013.5519 0 600033.2952 0 0 469427.0209 0 550888.7355 637644.5548 519850.4864 429487.3579 266596.6556 426772.4569 470892.8695 0 431525.2098 0 0 450412.8166 455823.4612 0 390783.9757 497736.0013 375578.551 430091.7689 362906.9912 0 500220.6959 0 0 0 0 408.9439_229.8 - - - - - 408.9439 229.8 4 408.9777_32.3 0 44579434.41 45409462 46942384 0 0 0 0 0 0 0 5102683.348 2092621.295 0 0 0 0 0 0 0 0 0 2618470.879 0 0 0 2535270.044 0 0 0 0 0 0 0 0 0 0 3626742.946 0 0 3416308.824 0 0 0 0 0 41286384.13 45293161.07 54405509.51 50428345.47 43418181.33 45733287.9 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 1585000.841 0 0 0 0 0 0 0 0 26186498.37 37763946.2 44764526.26 45271859.68 48814585.79 49201613.84 0 0 0 0 2077982.101 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352185.9466 0 0 0 0 0 0 330236.0514 0 0 0 0 0 0 0 0 0 0 0 0 30546817.94 40721043.09 41376076.59 46513912.83 47051246.88 46296079.14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2361528.119 0 0 1708397.498 0 0 0 0 0 2495039.983 0 0 0 0 0 0 35755230.81 45072937.46 45870422.18 0 408.9777_32.3 - - - - - 408.9777 32.3 4 408.9848_24.1 0 0 0 0 0 0 0 0 0 366040.187 583445.1391 0 1762953.872 162952.481 0 0 1732891.27 0 209066.4621 417245.6468 0 0 329068.6173 0 0 0 542229.0198 1416253.487 0 0 0 0 0 0 0 0 0 0 192078.6905 0 578796.8498 0 0 0 0 0 0 0 0 0 0 0 295703.1059 0 367544.1238 276961.8122 393813.5849 318074.4206 335865.0003 0 0 308846.5875 635360.3386 904989.0116 500889.1197 424374.0212 375816.1381 0 1142523.854 400098.3613 361736.7707 489067.7893 379913.8589 1115025.101 590962.6498 1079605.352 385864.6335 0 429891.6144 0 396350.4429 1918251.321 0 466579.3065 347776.0298 0 809260.7871 407846.7657 0 0 0 0 0 0 0 0 0 0 0 373473.4239 176973.9038 172266.4621 236156.6616 183824.0038 1719523.376 773404.5461 535469.9831 302060.4388 0 546105.6362 202919.9404 0 0 192746.9962 604496.5361 0 0 0 1506024.7 218118.4811 193225.8571 188800.0583 405665.8266 188843.221 2578973.672 2060092.846 190749.2992 1632402.449 1194447.083 2420181.599 0 0 534608.0878 0 278742.8437 271379.5427 0 315822.8039 0 293418.1393 0 0 1032518.796 0 0 0 0 0 0 295833.0285 0 291673.9575 350417.0168 376947.2317 0 659260.1495 0 0 0 818376.3974 0 388776.489 0 0 0 0 0 264290.6419 275181.7184 0 2896214.57 688685.8807 402603.8151 0 364928.2688 0 0 1382488.467 0 0 360924.2472 430726.5723 0 376802.3656 0 0 0 594689.9233 0 0 0 408.9848_24.1 C18468 Imibenconazole M-H Unique NA 408.9848 24.1 3 409.094_19.5 0 0 0 0 70713.58688 51022.72596 0 0 0 0 0 0 0 32820.16444 0 0 0 0 0 0 0 35779.54207 0 0 173722.0489 137318.8663 81876.92393 41232.83992 0 8074.397424 20864.046 0 0 0 0 14360.98286 0 0 0 0 16210.68483 97485.75504 68493.26537 49055.87134 292801.7674 314172.3013 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 52226.10875 0 0 25354.81622 238489.5608 297334.0355 382077.9272 281107.0652 0 0 0 0 0 0 35706.58803 0 0 6741.218554 0 0 0 512861.76 0 0 34177.60835 29717.51063 0 0 0 78084.03424 111064.5316 0 0 0 0 0 25788.79889 35030.05224 0 76830.41445 88381.0291 63724.30941 88375.46331 51452.63269 97717.04726 19021.53689 141339.4717 0 16000.63394 49512.81021 87214.4113 108758.5391 165642.6175 173473.9697 54204.62035 0 376741.9971 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169656.5269 0 179432.9877 130544.728 0 0 0 0 0 112493.2902 44347.43097 0 0 0 84915.17177 0 112414.4675 0 64369.43501 122215.8013 0 118669.4827 0 0 96159.1352 153387.1816 157670.2292 0 0 0 0 409.094_19.5 C10949;C12422;C12423;C18553 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;Spirodiclofen M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA 409.094 19.5 3;3;3;3 409.1313_22.6 1241390.134 0 0 70682.85546 3855066.689 2608507.433 315886.635 0 3461478.941 0 0 0 0 1797450.259 0 2568470.173 0 846741.099 0 0 373605.0175 2594455.959 3102200.43 0 3741312.126 4581234.541 477552.4602 0 0 0 1467962.631 119143.3898 752553.1724 0 217963.5043 0 0 0 964955.2664 0 3478609.2 1660155.999 1299303.388 4541387.695 3802912.981 2657103.773 0 0 0 1231028.773 3141669.642 2696869.346 2892397.627 2934957.616 0 0 0 0 48655.95025 0 0 0 0 0 0 2843186.379 0 0 0 0 817460.2222 1507388.808 2569867.531 1588407.814 0 790114.4814 775059.1814 2241407.476 0 0 3685160.252 2172816.084 0 0 0 0 0 544642.9603 3595568.954 1323668.779 1963198.264 4265233.188 2702344.432 1294927.347 2758982.083 3365346.519 1813266.803 2215713.3 1138014.009 1478969.495 1594833.273 2982778.607 0 1789431.656 0 1159617.796 0 1350677.936 673963.0827 0 866162.4435 772108.5829 751907.7592 0 0 731992.1026 1767695.997 2820319.702 1097724.691 1024965.132 2544699.011 1295422.998 667442.7469 1515038.196 2278408.202 1354739.756 0 1715592.66 0 1293732.696 894972.4148 1269667.932 4510569.539 1349399.462 7549495.336 2628388.138 2231928.445 1872908.427 1287065.434 3060263.832 1740626.847 3774922.686 1286322.262 2094691.618 853345.5628 0 0 4934095.673 1128104.01 2226529.563 563170.9975 1852202.306 1997183.997 0 1810360.948 1759830.778 0 1409010.659 0 0 1821620.255 6163488.697 935645.4359 1920576.746 0 2278433.978 0 2229116.572 1320238.153 3415930.928 3205985.178 2260103.428 2461182.552 0 4924765.338 1490698.525 2673232.334 1672572.897 1341186.174 2670600.734 0 1523762.99 3889311.381 0 2405788.849 2969723.795 1742131.658 0 0 0 1937905.009 409.1313_22.6 C09490;C10464;C10532;C10535;C10537 Lactupicrin;12a-Hydroxyrotenone;Sumatrol;Tephrosin;Toxicarol;alpha-Toxicarol M-H;M-H;M-H;M-H;M-H Multiple InChIKey=UMVSOHBRAQTGQI-UHFFFAOYNA-N;InChIKey=JFVKWCYZKMUTLH-AYPBNUJASA-N;NA;NA;NA 409.1313 22.6 3;3;3;3;3 409.1639_165.5 219007.6218 147647.5128 0 186374.4638 602594.3459 547014.719 973173.0559 957438.2801 271331.4363 150595.1885 461160.189 700077.5117 797539.348 179482.715 437087.6312 237284.4299 150910.9429 249348.2278 188805.6582 317097.9197 149265.516 201592.3775 2285510.724 1826189.036 612270.3703 562462.307 876699.9994 241990.6556 204789.5335 145381.6228 137178.8649 144050.4267 256785.0243 124839.4961 223978.1823 173940.8257 276022.8074 176591.7913 50286.23046 86866.88957 130550.6891 431908.1548 66071.66414 141920.1321 658675.2185 668907.3363 73114.24373 191624.9754 105030.3841 0 0 0 365076.4433 372924.1276 372216.7236 771540.6196 211105.4779 100573.3009 115765.6127 591380.3982 510648.5493 118994.2368 436594.231 619168.4996 143558.4009 150515.8936 899620.726 2596963.036 235881.4883 130552.9796 233501.8114 93518.00902 423381.6503 436565.7974 195909.4165 118404.3169 245234.9055 1465003.008 156182.9365 935626.1489 567201.1818 308235.4124 189515.9098 200977.7908 124934.3676 457142.3781 835644.7266 117243.2246 198400.3283 67507.32258 161556.5817 892420.1414 384542.5498 353589.5657 0 0 80924.0943 1697851.647 239637.0484 317053.1681 0 231244.2502 930978.5712 199609.2672 231859.5284 244204.6317 120496.5935 289053.3699 185185.5322 230420.786 156035.4662 228071.8354 268103.2477 143021.4243 162151.1299 390127.6428 316340.2523 569340.2308 291208.6592 343366.4989 252714.0302 245635.3049 208393.4227 200312.0965 152459.1869 271254.2791 1450520.297 1095941.719 1255114.394 83871.60337 176441.7228 383656.1264 299544.1659 583309.6686 204503.2506 213488.3297 544269.1568 262370.8721 290392.0539 217287.3197 189538.0707 237355.4758 0 0 1680589.966 238862.9592 181454.6077 149101.8882 231558.6391 261787.0805 2251977.795 445020.7014 244861.2158 229661.0207 189233.8282 126111.3904 123264.3213 927853.8174 486873.2949 1049191.739 179298.133 121401.5826 451862.7198 1955721.617 158485.1078 1024312.372 427715.7095 300672.4508 298859.4069 0 845183.1222 117862.9856 161221.8218 132728.7323 584529.4243 156415.424 299677.3881 273645.7081 306551.8365 133465.0554 168260.9863 266830.7535 160198.5287 414509.2561 369239.153 250969.2442 242933.3839 0 0 285755.9594 150874.5696 409.1639_165.5 C10071;C10080 1-Isomangostin;Mangostin M-H;M-H Multiple InChIKey=JUHXHWKPHWGZKL-UHFFFAOYSA-N;InChIKey=GNRIZKKCNOBBMO-UHFFFAOYSA-N 409.1639 165.5 2;2 409.1899_52.1 0 0 0 0 210257.4148 261360.1716 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208123.5977 235641.445 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330178.951 206786.3378 0 0 0 0 0 0 206549.9737 310679.9728 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206832.6708 178104.6989 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375692.0167 304804.158 0 0 0 0 0 0 219489.1306 185087.219 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270438.1688 303997.7084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194774.3174 202715.9669 0 0 0 0 0 0 202505.4246 154005.4352 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168238.1459 182415.4454 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225162.9163 222042.9996 0 0 0 0 409.1899_52.1 - - - - - 409.1899 52.1 4 409.1948_183.7 0 2005868.941 1106982.532 1175151.163 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 0 0 0 0 0 0 0 0 0 0 1790157.591 1679866.708 1763683.588 1502376.848 1928923.378 1690769.762 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 1743286.714 1592802.734 1412367.206 1456023.161 1404987.998 1211242.139 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 0 0 0 1725047.113 1298439.618 1592334.417 1586120.738 1476227.787 1473681.879 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 1746619.936 1513695.367 1426770.946 0 409.1948_183.7 - - - - - 409.1948 183.7 4 409.2076_290.3 0 0 0 0 0 0 0 222969.7776 391993.3529 484398.1701 609980.395 486406.4195 529175.9804 399731.0364 129164.9953 466356.3902 570230.6124 312587.4795 426818.4819 596978.3186 323498.4363 543708.7346 291875.0583 400379.1895 1263990.218 1168135.894 313253.004 510690.8022 295054.0271 329530.5887 1080842.544 347683.4317 0 516555.7903 363629.8204 337279.3785 0 0 0 0 918398.1781 655396.1063 864246.0693 454990.9289 1164717.997 1092628.336 0 0 0 0 0 0 0 0 0 0 0 0 0 617947.974 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295617.0073 0 675633.3266 0 0 0 0 0 0 0 0 0 0 0 0 0 0 472687.3385 505426.1993 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1252308.334 315355.2019 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 656317.1682 0 0 0 0 409.2076_290.3 - - - - - 409.2076 290.3 4 409.2211_59.9 87697.59087 720973.5646 160111.6938 0 0 0 0 318256.3552 136812.8453 0 156385.0492 673478.5367 4118128.283 4047878.331 1082378.504 140958.4642 616994.1178 426786.7868 1566550.342 214937.5352 2883020.441 0 0 0 0 0 0 2091341.246 463511.7829 0 0 0 1150606.163 1225544.833 154301.5179 640008.4267 512893.4324 0 0 0 0 543190.7191 246547.0033 278834.6243 0 0 91726.09494 89009.35988 337935.3646 228870.9465 693486.9239 406732.5 0 0 1091639.075 1423180.547 0 90817.59925 246188.8387 4410556.59 0 126928.5961 0 0 0 0 428944.1257 0 0 1851960.879 0 0 0 0 0 961751.1289 0 796567.3906 461853.9617 271145.6278 265385.7911 0 766144.4724 0 795314.1276 3648160.478 377638.7748 254526.1251 164646.64 190054.8373 460831.4092 795813.9309 0 0 565530.6045 665216.7477 615560.998 287915.2537 245282.3445 139746.6114 0 0 131725.5952 554352.7872 795929.8158 0 46868.79656 0 179372.4392 0 259948.0897 2991801.54 111945.2249 892331.654 268971.559 132454.9049 582665.97 71053.25746 200381.1207 0 0 0 187544.769 1423337.552 4330868.139 1185628.479 0 394887.0761 596281.6984 2515654.642 101044.242 278021.1744 5332640.955 305587.524 1549466.132 0 296965.9817 224448.0632 346276.4418 0 0 0 106961.3303 187731.4078 287605.1163 602657.1677 444012.4715 424212.2998 0 0 640422.4891 260707.4026 285702.9358 319534.5515 353304.0264 263076.4854 0 336875.5489 6975061.448 297760.9759 0 0 371035.3373 436938.9138 0 1004621.618 414212.8886 0 0 669034.9102 1927030.114 319588.4566 294303.807 945881.6906 347126.1432 382339.9526 0 0 0 666830.2881 0 418353.106 324366.9264 290499.4987 0 0 0 415814.0721 471630.392 487056.5077 550688.3302 409.2211_59.9 C08772;C09076 Nigakihemiacetal A;Coleonol;Colforsin;Forskolin M-H;M-H Multiple NA;NA 409.2211 59.9 3;3 409.2252_183.3 0 0 0 0 95914.57313 100602.6829 189976.0416 0 58369.34366 51316.08622 60814.58296 71704.5948 163209.8574 150313.8873 204662.7621 63031.77519 56393.03762 123537.9209 0 54950.47177 0 0 74107.34276 60856.46292 76313.83572 88088.52346 68026.49514 0 119086.4176 192206.3786 14600.81359 78892.05153 90523.67489 94438.99242 110426.4371 43112.81124 108942.297 109621.2414 0 88335.8292 0 0 0 0 0 0 0 0 0 0 0 0 0 0 69011.98734 95152.00949 0 0 0 0 0 0 71412.19851 0 0 101919.8323 80761.49013 108274.8874 189569.7075 0 64998.46711 0 56667.29725 48007.30747 0 0 0 0 51753.87938 52925.0825 0 44878.48325 0 0 0 0 0 185545.0523 47427.51545 0 0 468701.8049 61256.83331 0 0 99239.89183 0 0 0 227550.0452 81408.83922 103650.5324 0 0 0 0 141217.1573 0 0 0 0 0 0 22848.80239 0 211970.3545 0 0 0 0 103817.12 106457.7582 94841.65127 0 0 0 0 75154.67621 0 0 0 0 0 0 0 95477.61062 0 71168.2054 81070.0361 0 0 80513.99378 0 0 110403.7077 0 262135.2344 155452.8898 54531.85449 66478.60069 0 83757.85567 71027.55129 67447.08579 67288.03786 0 0 0 0 202258.4501 117754.576 35148.4942 0 79614.52223 102892.6699 77841.99143 3648.916287 46927.74585 0 0 0 0 0 88941.74 0 0 0 67693.4753 0 0 0 0 0 57386.6301 71047.67939 0 328615.6529 195963.7462 0 0 235916.0478 409.2252_183.3 C08772;C09076 Nigakihemiacetal A;Coleonol;Colforsin;Forskolin M-H;M-H Multiple NA;NA 409.2252 183.3 3;3 409.2338_175.2 7612076.985 11182002.93 5941514.347 6100592.391 2275840.625 2203859.286 579868.1576 1065374.604 1448927.988 531659.1307 1997918.637 2703094.201 1254762.027 705854.2188 2066172.149 943941.8394 2519751.415 978885.6765 1076868.054 1045358.221 1043362.497 1626908.576 2729807.459 7773081.545 2068514.965 2077877.839 1510166.686 1598173.169 584647.9545 20781264.32 1427308.063 1219080.174 1398408.023 2549639.04 1014467.281 14515837.6 875722.0921 701919.6055 742243.4669 2962163.769 1355678.01 887706.2937 642903.5522 1565968.524 2013829.482 2010280.969 6533434.246 6151152.623 13362475.59 14585471.22 11966438.17 11722352.89 2810829.014 2691057.874 783303.2705 30381.90455 15008842.18 1858518.647 982021.9769 943656.9174 2209028.065 1500432.644 6985814.501 1187955.668 59806.32675 1586312.264 200120.5984 1422994.506 363553.3688 1988848.885 619381.0055 1294142.413 2022672.778 1986909.309 3184211.724 602676.0821 3175284.888 2643474.767 451049.6087 1823281.017 3020248.515 2575777.755 0 1849880.264 184046.4053 740483.9941 1419781.508 2228854.897 1670464.39 624190.842 1224099.6 1178984.667 2354814.187 2389235.687 10028579.65 9984173.658 12262922.84 16987899.67 9293589.499 9195359.366 2627742.989 2348020.838 148021.4798 1086583.748 740692.9833 199318.4897 1644070.232 787196.8332 0 8525712.109 1249399.4 728781.2336 186447.3966 0 1284710.118 2372832.14 3229294.646 2013629.744 1354095.912 361805.0713 1857586.417 1767773.366 593988.7288 4483149.483 4567596.613 2226901.646 432654.1895 3647015.81 5344616.228 2053192.287 0 3814499.516 6532617.885 0 2992304.784 413875.2481 350876.9749 1775229.327 2225999.815 2091905.77 2401904.755 2323242.145 8853964.709 8395986.1 17103711.64 16214136.47 8233530.389 9077205.096 2186225.794 2024339.505 1648229.02 1192785.183 3561102.915 768788.9524 877981.7079 1032438.62 8767370.256 7605687.91 8275885.636 1650659.354 2803682.394 636038.0354 694297.3219 551713.1341 127754.3607 860116.2142 225063.3746 1735361.475 1799511.294 480516.4468 1740661.059 972329.3711 1742728.276 823563.3638 3754500.266 536247.5683 532496.5241 698407.0773 1860299.406 391215.4188 571020.0829 87587.9574 590134.8965 394633.7517 1720010.926 1999820.667 2029999.122 8870037.904 8966103.768 16436352.35 7627545.498 409.2338_175.2 C04036 1-Palmitoylglycerol 3-phosphate;1-Hexadecanoyl-sn-glycero-3-phosphate M-H Unique NA 409.2338 175.2 2 409.2418_181.1 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 118893.14 123001.0729 190333.2901 0 0 153823.9956 0 0 0 0 0 0 0 0 0 168684.1825 0 0 0 0 0 0 0 0 0 0 0 0 0 294171.2994 0 0 0 203185.6662 284607.3345 0 132835.8873 351690.8283 0 0 255687.9431 0 179452.2536 221302.5623 173410.6973 0 277833.6177 144691.1239 105058.9089 110045.2593 190959.041 94324.47308 242849.5412 157248.3778 0 107952.668 93822.08435 0 0 86494.41288 0 211249.8585 142508.2923 157030.5496 263854.509 264427.2321 143544.5401 83479.32215 141938.0337 0 0 0 0 0 0 159939.3231 279829.9426 241098.436 283851.1648 0 270074.8664 229512.574 0 322215.6361 101772.3084 196042.306 158915.2566 147077.9186 231885.4304 250151.5746 123384.4816 172192.1954 104907.3768 208829.6648 215114.97 141220.5219 0 0 206937.8063 176661.8833 112596.9563 188410.0072 138899.757 191757.034 0 283244.0297 79784.31828 79753.18315 296687.2221 164885.2188 155595.9721 219312.8242 120543.2011 0 179160.4777 76328.91727 136995.3247 0 0 0 0 0 0 149049.6142 172344.695 228615.2353 89577.78126 358282.766 220690.3259 104052.6107 121730.5543 189479.2405 0 168858.852 181962.7397 122380.4057 342685.9258 232571.0114 307212.0495 157007.7144 275805.4622 191292.7936 139812.8588 0 265243.706 128065.5437 69940.16413 179573.0025 182645.9844 170577.0828 130183.8854 151424.9822 130814.1058 0 140020.9085 186688.7851 195540.6082 234797.628 124512.7119 119981.3589 166259.0413 146227.7895 0 0 0 0 409.2418_181.1 - - - - - 409.2418 181.1 4 409.2522_218.1 0 0 0 0 504807.3774 1608438.322 12038831.47 9085232.124 9221458.268 9709521.796 9484888.502 8906308.153 11464084.96 8258195.221 10417271.01 10163940.91 9104202.388 8609500.592 10962309.12 10500716.49 9716191.963 10087968.48 10109888.61 11291694.91 1980564.649 2118068.922 12691458.94 15276248.39 10795520.89 9176054.419 13809327.45 13179381.36 13112201.74 13356506 11754158.02 8320327.201 11377094.35 15258762.24 14529070.74 15414132.74 13762141.03 10401324.67 9687296.737 8845464.033 4941591.087 7158057.774 3875557.079 2499908.27 0 867030.6557 739601.6081 725495.6939 1943965.393 3227512.012 11350846.64 12208618.1 8346856.499 9998383.24 7378276.827 8772648.305 9808035.988 14192979.57 7902777.61 8817631.253 7837033.841 8791508.914 12526528.03 10192719.32 8096327.226 8763340.023 12513714.63 7885254.642 8216548.872 4339352.48 12356615.62 16029900.39 9247611.238 16803789.97 7634320.528 14075341.2 10354079.23 9020088.254 7972167.579 9053733.017 6607540.104 10523450.98 9698213.593 8967910.173 18083383.25 13456295.52 13160162.45 13631934.41 5651001.392 5245969.093 4205585.3 4411051.446 3028511.059 2576069.513 1412882.749 2000590.517 3620497.601 4763398.993 11470167.24 12542486.99 11711044.57 11059976.15 8408974.246 7737735.874 11674311.44 7891898.523 10680642.3 9458703.712 8044684.537 13406619.12 7797155.204 15450509.01 7664681.874 6868243.189 7172600.175 7408826.728 3556473.664 4788412.524 9137011.008 10242390.15 11911430.49 7934357.995 10538029.86 11460439.76 12410460.4 12338245.9 8267321.614 8589549.17 16983360.34 15874761.68 16139420.26 6419676.685 11409975.06 6619768.355 15668509.94 15756399.99 3733276.66 2889431.201 5695727.885 6584037.618 6501568.592 2376264.764 1627073.612 1631676.394 3529777.361 1968464.391 8589527.545 7433045.78 10122518.47 10617055.83 13472096.08 13453134.58 7681054.011 8270776.289 11858306.03 10442423.22 8003972.044 11727644.92 9280607.179 8375562.625 8624677.204 7697755.9 9742990.659 2134413.337 2287841.41 10494963.55 15610240.27 12808945.67 10514954.61 8278173.183 14658268.35 7051740.343 13487671.55 13603543.31 9266548.623 8563306.861 14041063.13 16780868.82 14276518.28 15813607.83 18153865.48 7499999.213 11123237.63 7589985.692 5960275.202 6162270.323 4785380.911 409.2522_218.1 C05944 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 2M-H Unique InChIKey=SNPLKNRPJHDVJA-UHFFFAOYSA-N 409.2522 218.1 4 409.2606_203.5 210490.2783 525777.0322 0 241905.2114 289703.9819 728999.9754 408970.9507 238338.453 238103.9474 441722.1391 413059.5906 238075.8067 434388.7949 374211.5419 340318.2404 324588.4603 368014.626 345352.5773 284343.6113 377104.9141 285235.5851 275112.904 411971.2006 572046.1159 167484.8014 55182.22144 436407.2482 385223.6387 366942.1539 256853.0221 434682.4243 474861.0433 464251.4433 384042.2992 332396.2163 424073.1086 423511.148 428106.32 494128.5885 458953.039 351479.2837 422126.0019 325627.6752 279341.6788 137421.7574 386923.7329 0 0 717184.7327 88861.34845 421703.7655 380909.3454 312967.7624 378518.6585 480312.6127 422776.1963 0 269434.7623 436301.9784 422999.7392 383860.6865 326593.8153 229476.292 589962.554 297670.5287 379591.4487 287790.7958 475188.3773 513377.193 431439.7409 540341.4245 286130.0375 278237.7517 163208.4054 418412.7973 489441.9316 377804.9026 400930.0905 298409.8016 377775.4323 480994.0232 515095.4543 344119.6494 264484.8328 397500.7558 322743.2712 393262.0664 407306.813 564154.492 212609.2266 395796.8702 462566.4703 133939.7415 188854.3809 117467.1107 94816.14275 215123.3652 167707.2747 922740.7295 162913.0451 168965.6998 128782.0095 411379.6432 339237.9487 577250.0487 392619.475 299887.1174 363931.9978 410246.0828 480522.019 331150.7518 432492.2057 341560.2087 376714.0454 362822.4806 479792.3856 365463.7149 472529.7129 269125.5068 478232.4578 86646.8064 160640.9553 347638.6699 325751.5933 389423.322 459528.7112 276925.4666 413265.2773 472512.4017 391725.3857 402692.0055 376691.605 443975.5957 443335.0828 489854.0165 229833.6617 313513.8855 265004.1684 469682.9888 513405.2085 107359.6093 116533.0815 160158.4869 167710.6407 434594.2293 0 0 298972.6283 154387.6022 154446.4942 530496.6198 576472.3798 381906.5138 353951.2998 293231.9155 368168.2609 222621.6118 259476.2555 423966.7939 391937.9329 455735.268 369203.0783 349368.2365 296571.5153 497400.9714 317930.3992 404996.8239 263303.3973 167370.7748 246009.3267 290170.16 265481.1411 324437.9705 716166.842 546806.7725 418942.8815 284234.8932 386294.8127 508227.6434 264421.9256 411846.3897 280378.726 521609.3891 506385.374 406074.969 100609.2767 78906.50535 0 0 0 0 409.2606_203.5 C03641 Sterol 3-beta-D-glucoside M-H Unique NA 409.2606 203.5 3 409.2702_213.9 3589476.519 977313.8726 522743.6592 455238.93 1677054.437 2014233.415 5502498.06 5643821.494 4999094.861 5049235.333 5209427.032 4965493.804 6013393.54 4779271.662 5875521.738 5316042.841 5121580.539 5013823.53 6116516.488 5732331.213 5095696.319 5357136.178 5692202.343 6396262.259 2413495.327 2298875.732 5870675.765 6440524.402 5308001.95 5972909.832 6424096.852 6202243.847 6388503.919 6534285.505 6662899.631 5087899.499 6288700.397 7301949.679 7534890.62 7781439.095 5466088.257 6158788.679 5125816.059 4942619.524 2406319.68 2412775.481 1092225.364 754849.3151 629918.2496 590983.9334 330345.8206 523616.4149 1020547.522 1220100.154 6158538.456 6198763.546 5661651.068 5121583.821 5233556.156 4857304.586 4871668.608 4009417.829 4457885.112 6220597.13 5824241.189 5752779.719 6409983.126 7605697.31 5766243.057 5858767.874 6505945.043 5132131.844 2323446.981 2266768.595 5754999.794 6844045.156 5380476.371 7498712.858 5637844.085 5151072.506 6812257.134 6876358.163 4960932.978 6006169.709 5128787.159 6454922.41 5324342.518 5531736.146 5215523.287 4947380.069 5721079.845 6489205.974 2306337.189 2351561.892 1903947.663 1584249.364 1605695.163 1252106.352 309870.2059 152667.384 926812.7363 1072512.342 6057245.999 6572961.378 7709712.729 6870765.798 5566100.094 6975836.305 5999681.205 6375373.407 5494816.209 4443965 4743387.311 4647003.478 5192639.109 6005980.932 5653651.882 4101416.56 4934842.791 5416212.305 1877841.421 1758726.557 5561995.529 6099587.731 5866750.591 5339574.572 5481264.354 5709825.473 7070320.324 5933610.782 5589185.925 5470326.901 6006477.654 5997871.146 5948219.368 5498625.81 5853212.161 5732770.918 6146167.51 5964565.519 1864056.357 1555939.7 2090011.895 1849943.341 3658309.144 1418687.14 790885.1663 752613.4287 1325209.494 1474975.419 5537939.455 4777500.099 4618066.033 5638917.301 5170511.728 5155065.018 5073915.602 5408357.657 4800360.306 5245812.217 4229105.656 3980953.037 5642122.129 6421703.751 4322019.019 5671166.705 4902317.119 2072980.914 2061664.697 5899088.647 5661082.459 4874226.991 5457428.233 5461305.013 6760961.043 6953721.199 5483266.915 6396957.034 11820085.24 5251189.606 6203909.407 6076347.371 5927638.588 8015658.157 7362695.494 2344362.939 2460594.545 2901241.169 2710933.582 3912841.468 4586886.563 409.2702_213.9 - - - - - 409.2702 213.9 4 409.2878_294.3 694953.6612 0 0 0 0 0 578910.5589 646253.7049 800417.3725 1143568.355 1060676.184 1081917.516 809746.9327 747655.828 890894.6994 1050697.088 672530.566 539942.0492 1172690.283 929527.9416 623445.3779 1182591.898 800735.2611 748443.6704 0 0 839416.2952 638977.7486 657111.1579 491460.053 797266.0029 1031183.507 857289.0214 1051039.597 797709.1643 645558.5498 901238.0274 839831.94 892553.658 936998.6861 626381.6839 682245.3579 1612670.573 394655.3668 0 0 0 0 0 0 0 0 0 0 0 457110.3536 575080.1581 863688.652 618663.7894 699096.6267 806070.4695 327503.7723 517011.2926 1459094.925 1560864.787 1434949.347 1248982.74 1107267.573 1136209.874 789072.4425 880694.8945 694609.7485 0 199309.0965 683862.6013 1110985.708 680840.443 800758.5127 536977.4898 536616.0045 796690.6289 684531.5839 422960.5511 682778.1453 580947.2531 671675.381 751198.6367 405180.8707 533881.3913 448692.9091 382160.8265 627462.6714 0 0 0 0 0 0 0 0 0 0 296037.6117 370117.4252 490523.505 424249.874 951071.314 390157.4071 561550.3475 463057.7229 865271.3997 860041.2757 344907.8466 423331.3998 329953.9758 1039249.791 845280.9876 1747211.92 1398001.025 1116727.476 0 0 418098.0147 354670.4665 576686.8434 389621.0108 1310975.043 289138.2937 928393.1812 343270.7424 1253611.564 487647.6804 955316.0448 413363.9789 545750.1394 258912.0016 314412.5738 397804.7057 346163.9165 639678.8306 0 1477724.087 0 0 290206.2596 0 0 0 0 0 740384.4839 659042.0335 432480.8052 672276.4609 379610.7854 716287.9359 357756.3106 0 0 0 1031360.787 682519.2801 452541.4036 1063261.147 889145.4922 395380.1133 820616.9814 493985.3207 0 0 481421.7538 570581.5744 343625.7863 375602.8419 2730056.487 426319.6559 300444.4009 0 0 364184.4582 367859.495 742617.0569 1014308.719 687652.7135 564784.3067 718710.1192 0 0 0 0 0 409.2878_294.3 C06954;C19134 Diethylpropion;Amfepramone;Heptopargil 2M-H;2M-H Multiple InChIKey=XXEPPPIWZFICOJ-UHFFFAOYSA-N;NA 409.2878 294.3 4;4 409.3042_173.2 338998.6017 410098.7294 331180.9842 348899.9199 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145077.1633 0 0 0 0 0 0 0 0 0 0 0 322601.7777 358236.6459 383499.0973 224468.1665 402279.3716 423803.8297 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315869.2256 332294.3389 226902.5347 213116.4399 358701.5085 330419.1137 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 0 0 0 0 0 0 0 0 0 0 0 0 0 284882.7806 306584.7612 240811.7242 236848.3008 292934.8006 325267.7088 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311126.319 327505.1653 237046.0167 439072.8333 409.3042_173.2 C01259 3-Hydroxy-N6N6N6-trimethyl-L-lysine 2M-H Unique InChIKey=ZRJHLGYVUCPZNH-MQWKRIRWSA-O 409.3042 173.2 4 409.8552_147.5 0 0 0 0 0 0 0 0 146615.6709 0 0 168298.0726 65199.71779 0 0 0 0 0 0 0 0 299560.8043 0 0 0 91582.52475 0 291841.3968 306397.0814 114742.0592 0 121708.247 0 0 0 101116.3078 101682.8993 0 0 0 0 0 110406.8911 0 0 0 73775.5735 115977.7418 0 0 103887.8256 0 0 0 0 0 250914.2756 221365.3089 0 0 0 0 239803.069 0 0 0 160807.0347 0 70202.81917 0 0 410497.6188 331784.4778 208033.9636 0 0 69850.63616 0 0 180973.2153 0 0 0 91295.0929 0 0 0 0 0 179165.4699 0 0 174616.2403 73975.52587 138604.2137 230704.1319 0 148543.2504 0 0 149421.8155 114335.586 168702.6865 0 99638.95249 0 214151.7605 172162.0679 0 0 0 0 172350.8189 0 0 0 0 0 147129.3642 0 0 0 0 0 0 234175.6618 0 0 0 149975.5959 84520.74737 0 117449.2289 316002.6207 0 274312.4351 80718.6208 350751.094 0 194148.3142 145008.036 0 0 74477.36594 0 0 0 0 84830.22679 107217.6394 0 363741.823 137430.9493 0 351266.5147 128740.1672 0 0 92344.24131 0 231200.1894 0 0 319706.7364 87416.36346 0 249747.3823 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116194.7508 0 0 0 0 0 0 64769.48538 0 409.8552_147.5 - - - - - 409.8552 147.5 4 409.9828_21.9 751715.0896 4445622.399 5538383.22 5967061.127 583888.4423 524373.5212 476376.0497 514212.5276 632388.511 534175.8348 594771.9889 389950.1112 392996.8514 556538.2552 490306.7074 623875.5168 467481.0074 424759.8786 525620.9266 459169.4229 568934.0443 621129.593 767037.8116 494343.4342 531565.297 526538.5836 650716.0593 530589.0345 714255.0959 572350.9631 587066.8593 539668.7951 2475845.499 539250.7678 595817.2426 483921.3126 591125.0995 565423.2826 439133.4153 481529.2469 571569.0629 532492.9689 533143.5633 548137.6499 584735.2536 544267.4663 4478176.971 4800398.866 5905006.885 6351312.729 5563796.8 5554387.037 420983.1652 430414.3768 517078.6988 441677.0252 532990.527 511621.8429 499294.1376 495864.3151 460322.0832 473872.347 573820.5887 604282.432 554004.5123 606707.0611 518914.6174 530521.7207 627839.4927 873947.6641 515427.8126 665053.7391 559199.1856 543576.4305 579561.7159 604716.8421 575855.9454 524158.59 579662.2352 534097.2002 621446.9105 583710.2197 619416.0356 704449.6394 573755.9234 599956.8989 629431.796 618013.2465 524219.734 604306.4414 582555.8478 616011.1829 782160.0567 672520.6618 4710118.975 4906430.055 5548005.66 6453186.958 5070575.83 5991090.833 490703.8907 463749.3215 598051.5674 521400.0846 636208.4786 553477.4994 701684.9799 606690.7162 726773.5651 638912.6587 820611.9293 483532.8725 611133.4128 510931.0032 541465.9313 596062.6222 595268.5248 546167.4257 515502.4549 562354.5234 595711.4425 549784.8017 904932.069 533816.5877 616722.352 544564.424 516493.2258 583830.5609 642971.6649 565107.3086 639106.7571 549127.5066 737653.6973 605714.7522 779257.062 573532.08 563044.3291 581700.9507 591250.0765 645187.8629 591598.3592 698809.5555 4086247.843 5142723.458 5152254.88 5434058.57 5444197.369 5759584.737 488975.5757 410953.8389 561418.4116 403437.756 425036.1754 466069.3873 513801.979 574171.1177 609602.262 548236.9609 540955.154 723725.6685 764848.9363 639949.4867 654912.1528 577932.2589 524472.3043 507046.4774 486934.6338 442974.2771 471330.8085 568712.2912 571550.3589 547505.4194 622183.3396 574033.7497 592838.4768 598879.404 579124.8476 517816.321 662118.0973 581549.8326 607907.1871 733277.4727 542741.9163 603472.2577 663837.4808 593105.7081 632614.8209 4776880.473 4188717.866 5858927.547 521320.0196 409.9828_21.9 - - - - - 409.9828 21.9 4 410.1615_62.5 963838.4301 1389727.821 1336488.101 1306367.699 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 1427078.419 1470366.74 1490526.288 1088676.554 1801387.741 1798976.029 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 1735986.428 1776508.541 950366.622 1088057.794 1755667.35 1792973.64 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 1624710.102 1727022.112 1157336.034 1288808.04 1734027.402 1793460.976 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 1839032.575 1841632.223 1441463.854 1265919.641 410.1615_62.5 - - - - - 410.1615 62.5 4 410.1677_163.8 0 0 0 0 0 0 0 137072.6263 0 0 0 56589.88475 112560.3644 0 0 0 0 0 0 0 0 0 378957.6878 306799.6688 161715.6911 92892.27683 144939.6627 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 69863.77135 120900.7236 0 0 0 0 0 0 0 0 0 145791.0472 0 0 0 0 130784.6877 0 0 260582.5846 0 0 157860.3104 382466.1471 0 0 0 0 0 93492.84571 0 0 0 219465.174 0 149136.7536 122526.2095 0 0 0 0 103736.8146 147962.3028 0 0 0 0 133722.2688 108926.2342 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 73563.50402 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 734581.7462 0 0 0 0 0 0 158497.1654 19490.56864 245170.8781 0 0 0 581410.1333 0 199782.4559 0 0 0 0 142026.3496 0 0 0 54748.9291 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 410.1677_163.8 C10071;C10080 1-Isomangostin;Mangostin M_[-0];M_[-0] Multiple InChIKey=JUHXHWKPHWGZKL-UHFFFAOYSA-N;InChIKey=GNRIZKKCNOBBMO-UHFFFAOYSA-N 410.1677 163.8 2;2 410.1985_183 0 341989.5206 222911.6492 258789.6365 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354531.4394 297567.8246 188196.6348 234015.9097 236120.5154 289401.2953 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333013.6913 224435.3257 308500.1814 133188.4447 210216.234 203249.222 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254221.4204 192592.0897 314239.3137 303329.4599 191194.1434 211010.0271 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297385.5784 147173.6517 194087.4427 0 410.1985_183 C02284;C06688 Glycyrrhizinate;Glycyrrhizin;Glycyrrhizic acid;(3beta20beta)-20-Carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-beta-D-glucuronosyl-beta-D-glucosiduronic acid;Rifampicin;Rifampin M-2H;M-2H Multiple InChIKey=LPLVUJXQOOQHMX-UHFFFAOYNA-N;InChIKey=JQXXHWHPUNPDRT-WLSIYKJHSA-N 410.1985 183 4;4 410.2196_175.6 2699883.073 3460303.402 834837.8045 567821.2357 472332.4901 347862.7066 1723107.976 1892754.351 2815857.239 1769803.64 2216667.69 2871759.178 1588764.453 1969485.445 2168273.813 3814027.107 1201690.275 4628632.064 2471132.023 3308300.268 2057169.225 4316930.863 3092539.306 5331986.483 247856.3018 284126.2479 2730753.289 3856818.469 3762451.408 6001351.61 2598433.527 2414893.169 2262226.663 2560955.962 5215006.12 4719080.728 5371137.255 2781771.555 3235483.478 2960622.387 3017524.614 4212962.868 11124132.42 2913388.843 588119.7838 537492.9935 757895.7409 793860.5995 5795258.42 1153443.095 856314.5922 828113.1413 849549.1495 845002.817 2495386.534 2922633.955 2257883.74 2332541.23 3415145.233 3149693.53 1653533.189 2336713.113 1790799.883 2794943.333 5875887.935 2022121.153 2809132.462 2138248.865 2523970.6 2089514.591 8560958.697 2807696.6 593983.2137 581965.3324 6977203.188 1895453.652 1802621.249 7422513.467 1994501.367 7944808.179 2308867.249 3324687.351 7585859.352 3612206.278 1658225.923 4529213.19 2501690.531 4918178.003 2920600.099 4989263.576 3176560.474 4282834.518 960164.2786 959695.7935 844627.5222 866029.1823 1343052.862 1139057.826 515360.0878 461870.856 173614.3876 138740.8871 4281422.482 4399352.539 4376337.611 3530410.302 3105093.553 6433464.308 7399781.562 3608999.813 2892351.813 2540388.682 4588584.635 4323256.992 1694713.294 3283460.767 2928893.838 2821769.028 2902999.762 2923685.936 0 0 3414894.798 3660099.44 2826779.47 3002313.479 3361305.467 2513020.195 2994812.725 2938749.511 3799678.937 3403947.16 4664342.158 3552310.75 4972638.263 3276439.517 10733918.22 2256600.476 4522272.653 3292913.001 392812.9886 414226.328 290158.2671 357349.5412 1219563.524 1198151.86 798483.3007 690455.2667 2544750.787 2441408.146 3376858.82 3436301.445 2047124.728 2536746.233 2951828.613 2755118.703 6282813.972 4251234.834 2017138.147 2041005.492 1988387.935 1761892.139 1646831.188 2361909.237 6399297.32 1761901.083 2662455.12 1164212.55 1193624.592 2317495.141 2227965.766 2023284.572 1908612.847 6400752.986 1581907.544 5554664.619 1931609.082 3056044.154 9775470.221 7133339.455 2037852.682 6088626.525 7529800.111 4339306.397 2005380.128 745520.8764 742984.1035 748940.5651 797753.8577 1541198.617 2724181.592 410.2196_175.6 C10341 Lasiocarpine;7-Angelyl-9-lasiocarpylheliotridine M-H Unique NA 410.2196 175.6 2 410.2373_175.4 1691397.547 2801986.504 1456269.585 1579133.556 458379.5338 439982.7014 131421.2095 206096.2702 280572.7928 100372.4649 387011.0685 546375.1263 236215.3131 112305.6777 400757.8341 161716.5328 487702.4207 169871.9559 200268.3289 190959.96 199350.6463 293265.2139 535608.4365 1617228.625 428875.0245 404374.7011 282245.0096 289331.8432 100546.7422 4067441.248 261654.6864 234880.7448 257985.0687 511484.7125 176530.775 2914278.094 141168.7217 121135.73 126605.3232 604819.9136 253736.5298 153861.2541 112080.7642 290889.6556 392936.9434 387472.2469 1540107.004 1555718.96 3109807.484 2920911.596 2598603.911 2606415.829 511577.8536 486071.7975 106507.7638 0 2759788.526 305818.9711 177544.1689 159693.1778 376420.7158 285661.3312 1246802.595 202431.785 1649129.879 296763.7613 49387.54132 259594.5333 72096.94077 367160.784 177618.7493 241361.4514 333920.1674 367150.9539 538219.4973 122888.0901 548464.5737 340760.6183 94816.384 259681.7218 561468.4824 453576.9845 0 339161.735 23219.66459 144298.851 251847.1511 368626.3201 301342.0125 59195.60676 207102.3535 199418.653 456508.4842 433949.3139 2074878.389 2280629.579 2697765.873 3608023.618 2145896.063 2155755.393 431547.9556 404510.4744 0 130292.3406 149671.163 96699.39261 252775.477 0 0 1614366.074 220540.4574 119057.09 46806.73541 0 181575.4821 353289.018 586666.4934 362991.8514 179140.0641 34931.21665 318235.9044 301341.0484 116191.0188 809985.304 808587.109 386006.095 85790.5589 674552.8716 967806.5619 362627.4525 0 718398.9638 1188204.47 0 469247.2445 27474.17677 0 268958.67 378411.406 347550.5928 408064.7912 395675.2301 1895690.557 1891309.203 3489839.017 3202573.193 1763029.195 1862114.336 324185.8711 285631.6463 195154.2445 123180.509 572583.6112 0 83367.20513 86408.10058 1539774.089 1289716.709 1456416.983 208747.0512 393688.1871 12450.42377 66624.8556 58812.29213 0 80619.0425 0 252632.3753 248488.1969 276053.8711 222248.0202 104963.4257 214812.4425 196548.6203 583595.9412 48095.56487 0 186615.7938 171500.8994 1562898.137 356839.5205 0 0 0 244554.3434 278142.7699 294761.7124 1756712.07 1912857.562 3377268.68 1317576.346 410.2373_175.4 C04036 1-Palmitoylglycerol 3-phosphate;1-Hexadecanoyl-sn-glycero-3-phosphate M_[-0] Unique NA 410.2373 175.4 2 410.2554_215.9 0 0 0 0 30573.78048 257801.1526 1810714.445 1833315.364 1851951.764 1966565.293 1844902.225 1807491.658 2180074.91 1704670.412 2016074.841 2093892.428 1816047.214 1736700.238 2213209.34 2204358.567 1881454.203 2259817.969 2083125.614 2329123.874 974937.2027 1125964.121 2502717.269 2439831.517 2445537.817 1566430.905 2647471.234 2687808.961 2805599.354 2846116.671 2691521.726 2090025.904 2628623.262 3188203.176 3323366.685 3428633.723 2285025.819 2606420.476 2140574.452 2123026.666 1328126.741 928769.9634 983003.5999 0 0 0 0 0 0 201651.8813 1714235.881 1977537.816 2050108.546 1901553.645 1854562.413 1749163.844 1785892.817 1850768.435 2921587.18 2512329.132 2265045.181 2017318.255 2233684.646 2659369.902 2223432.934 2374870.127 2496611.528 2227227.755 1240772.163 0 2298136.273 2756960.294 2402733.268 2569783.439 2250560.736 2286087.348 2661728.639 2548378.455 2355782.536 2639484.534 2287068.643 2687249.918 2391452.166 2492514.64 2359193.867 2585582.888 2403434.434 2279262.576 1678117.37 1530612.531 352886.9934 159329.6077 217340.5867 205958.0112 499736.106 702461.8304 220681.1297 251871.665 1765790.544 2311535.283 2812538.427 2513861.474 2229110.984 2473529.23 2381624.704 2358231.458 2077729.335 1953579.422 2377937.202 2194388.417 2029327.47 2375129.434 2277693.483 2243315.295 2313747.026 2330073.795 629935.2179 581945.987 2302525.258 2448553.705 2489503.692 2454899.71 2301208.072 2524189.029 2921158.569 2198245.178 2692579.311 2382373.442 2766364.507 2512658.735 2932051.471 2366861.942 2389669.849 2617421.428 2794177.791 2891554.449 1444062.655 1318346.32 624742.6556 532195.5665 720810.4005 620824.9163 587920.4193 635993.6817 514019.1037 565003.9494 1491594.356 1755487.114 1913777.036 2202791.513 2112136.144 2072066.958 1909861.308 1666230.932 1981504.952 2068652.492 1736401.747 2128786.351 2373893.55 2207346.299 2012929.131 2082009.802 1984240.919 1520901.905 1540047.433 2960330.111 2324996.876 2568218.854 1974097.62 2821197.7 3050993.968 3186278.302 2442188.13 3004669.253 3180821.346 2656085.334 2747705.531 3021629.253 2590240.393 3213561.834 2655132.239 2063045.007 1410114.462 949771.7811 826799.5487 963133.0859 907726.0088 410.2554_215.9 - - - - - 410.2554 215.9 4 410.2741_206.5 414257.9173 0 0 0 236610.2695 270330.9542 1175316.458 1104621.952 910896.9403 1004429.957 948796.9166 953534.5517 1386453.667 990491.2535 1016439.864 1183119.46 962978.8949 915186.9618 1456629.317 1047094.906 942399.1625 1016320.298 1102466.724 1171337.088 311247.4209 363979.6716 1267883.834 1439788.994 1075574.011 1022438.604 1180962.575 1601393.243 1254184.539 1443358.858 1397420.062 885373.8528 1120504.917 1506845.709 1578528.224 1589938.367 997564.1558 1308164.916 961859.999 853787.9619 334684.5904 321405.2949 0 0 0 0 0 0 148523.1972 225459.4216 1214509.873 1270704.85 1175203.725 956540.0156 1026424.877 1012880.969 943253.4677 783791.7051 933702.2528 1250770.657 1188885.626 1187258.594 1302559.34 1583904.869 1169295.847 1179668.942 1373696.409 1043771.784 344515.6485 343204.5185 1113390.162 1541857.095 1089326.043 1584123.834 1179770.821 1046156.072 1354647.199 1388796.262 1001818.667 1234276.801 996337.6949 1350750.304 1095342.263 1106389.74 1038756.494 997854.865 1152520.302 1296114.693 381662.5568 387509.2309 261508.4628 418938.7154 274552.0962 225106.562 167502.0152 155572.6361 222088.9408 219968.7668 1309564.815 1327247.415 1470737.711 1360365.5 1164390.696 1466964.315 1212168.659 1322868.039 1079068.803 900125.6607 968004.0979 950224.0283 1037748.832 1234316.771 1174062.574 919598.9983 994133.0139 1163412.59 337811.0773 361698.9255 1146710.742 1249998.579 1206106.972 1098530.807 1142984.57 1159652.417 1420771.948 1372383.472 1152554.065 1151844.948 1237365.183 1228429.624 1184366.121 1137721.914 1240078.114 1164498.367 1248612.079 1315758.731 342800.211 353106.4027 443556.4575 393172.8562 741724.6324 364618.5139 404401.6331 352710.9916 348337.3787 321909.9763 1121689.981 1020213.783 958330.3607 1147984.44 1053780.223 1039872.609 1051151.041 1168151.618 981941.8664 1069564.222 898058.7554 839328.372 1158958.388 1350395.165 901280.4105 1151123.624 1047040.676 456940.7383 433287.6671 1217772.892 1129172.429 1040663.343 1123503.028 1137442.641 1412526.002 1449729.421 1149932.41 1368927.765 2449956.182 1204964.455 1245118.364 1229428.713 1252655.903 1640369.197 1489149.007 527812.5323 528319.5653 648443.4923 591086.0894 823159.7275 937354.9645 410.2741_206.5 - - - - - 410.2741 206.5 4 410.7181_28.4 3387403.562 6039802.013 5479949.166 5846821.797 2609790.86 2782571.402 2222912.922 2729109.648 935038.7173 2290131.93 2606372.622 0 0 0 2671739.816 1648423.125 512401.608 0 1560154.153 171213.0973 2073309.186 4007658.265 2403655.257 1464295.88 1056664.011 1205178.84 0 1788843.549 2888667.306 3430718.987 2469271.712 2045876.737 0 2958930.941 1910163.287 0 0 2716809.591 2653800.295 3234130.085 3267278.596 2418860.747 3045057.107 4247355.621 2214228.272 0 6232360.726 6525005.35 6786190.976 6261781.237 6198033.927 5993496.68 1023890.992 745658.092 3190247.391 911301.9075 4535382.704 2835193.242 2808986.573 1089807.253 1710191.123 3375760.339 3885673.457 1944441.083 3289379.365 2342408.433 3965384.505 2837982.443 2014829.164 2084828.308 2076600.71 4318103.106 1151274.44 1023344.429 1905969.908 3957281.533 3427369.209 1389599.274 2120166.518 1919451.527 3653185.889 4603921.89 1135753.462 2258487.953 1745576.108 2247948.835 1988290.426 3386906.251 2471084.922 1942433.281 1249600.986 1708009.356 1011902.009 2275486.83 5521759.03 5548816.779 5830696.529 4410213.396 6120510.328 5768481.542 93809.40232 2492315.753 2022642.077 1653461.982 3500887.526 2062679.127 1777683.565 4676787.082 308203.0937 0 3919619.577 1876878.063 3198138.154 2500388.418 3536155.194 2272473.362 2593888.639 2268097.177 3312810.885 1687591.182 1423598.204 1874299.489 3789029.442 2911965.134 3371205.023 3162471.469 1989791.786 4106981.984 4375710.009 239584.2788 2308740.608 0 2029283.558 3003420.031 1915441.836 4076048.601 2181689.635 3278020.214 4271794.429 2619248.398 1337338.863 1048897.055 5576910.548 5834658.539 5339828.781 5026025.426 5500934.84 5515553.374 2791412.476 1674464.074 2969397.063 2232251.844 4335269.023 2902036.936 2848972.25 1864620.116 2090775.981 2106155.043 1797302.679 2131881.347 4301235.212 4351482.334 2215001.176 1083078.988 2404284.604 793874.158 1271605.461 2136329.795 2291559.854 2410310.904 1396619.394 3071482.509 2234861.786 1132165.571 1870883.751 2843003.874 974718.9987 42356.95604 5033087.014 1274076.613 2289236.709 0 3428092.414 2555501.769 5051479.414 1938704.633 1455002.509 6614003.873 6298896.712 5384753.487 4491252.087 410.7181_28.4 C15732 Chivosazole E M-2H Unique NA 410.7181 28.4 4 410.7252_30.8 0 0 0 0 2880609.689 0 0 0 0 0 0 1275326.445 2772409.931 294530.9759 0 1401363.766 255191.2278 304550.419 0 0 1105112.174 3874396.928 106647.7818 1075731.453 1829286.104 0 957470.9578 292424.019 0 0 0 0 1076084.668 0 0 1270501.576 123785.8433 0 0 0 0 2816046.181 0 0 0 3728198.364 0 0 0 0 0 0 0 0 0 0 0 0 3512035.377 750516.0552 0 0 0 2238785.939 0 0 0 253769.6397 0 0 0 0 0 0 0 0 0 0 0 2435330.871 0 0 0 1955091.716 0 0 2012503.119 0 0 2214522.013 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1785975.939 0 0 0 0 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0 0 0 0 0 0 0 0 0 1524527.384 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 0 0 0 0 580629.1175 0 0 0 0 0 0 0 0 0 0 0 0 1125248.641 1155537.799 255554.5298 0 0 218311.7064 410.8948_28.3 - - - - - 410.8948 28.3 4 410.8989_25.9 5975677.708 6110263.433 2224813.15 2603781.659 6784297.545 6353748.88 3643977.644 12484435.29 5028930.99 7199927.951 13283463.53 10387021.71 7051127.938 7442319.445 12019702.38 16834738.22 22077562.13 13109233.56 13663063.87 10831348.56 14904446 7316872.362 6527347.613 6951596.295 6896831.849 6400545.803 4941993.401 12939272.95 8848478.322 4445813.202 4396480.083 4679600.02 12685029.22 10177682.96 5529675.337 3564608.137 10580291.19 7347010.162 4046685.809 4474229.358 5372740.161 7173251.475 15287695.12 9341254.554 6239680.973 6481232.488 2507802.7 2436949.17 6947792.888 10669151.93 4239955.993 3756674.494 5309544.943 5247371.039 8610669.973 22725694.66 13314838.81 6586618.582 5043967.172 13247152.94 9729613.416 6295059.543 11036447.25 6757029.049 6749242.723 5675548.295 7224880.352 11495075.61 6618071.811 5607845.447 3077608.343 5982479.451 5486121.023 4359274.55 3928524.864 13770824.06 9989884.146 6545399.434 6727820.053 4431451.618 4355817.248 5982288.231 10897075.79 6938908.335 11867061.57 5693846.243 6767713.263 4557385.622 5499291.097 9192912.493 9183429.843 21147931.09 8171158.136 9283103.693 2976266.66 3737675.223 10470474.87 7209357.685 4393313.995 4017927.891 4640950.303 4618177.775 10106983.56 6351824.761 8515961.81 4288158.298 4888592.428 4567793.839 6721944.201 6798827.143 14898256.75 14581763.7 5341816.506 14427531.79 5035142.52 9550569.26 10831578.43 7830839.911 7165688.892 7982443.884 4486722.556 4534863.955 7578010.914 9362776.05 24977373.77 16319180.11 4451193.28 8298475.627 10559124.6 20317353.27 7597465.352 10253357.72 8558928.529 4795268.371 7361590.311 6761518.3 8438024.925 6348351.24 7223775.973 5447667.628 6583276.79 6696956.012 4215858.786 3896091.698 7306883.105 6803865.386 3848921.482 3659821.445 3936765.4 5111566.412 10243654.44 3351929.853 3918341.923 4077611.215 7963052.704 6160779.034 3215747.121 11085582.93 19385354.29 9052802.382 5702968.535 10411299.03 8350397.123 10302059.33 8694925.068 8400502.888 14242152.08 3561402.49 3708105.502 8315637.937 21892275.78 7016428.96 7326414.991 16580390.72 12562687.21 5755490.609 13787818.63 8405728.63 6370542.127 13325841.36 6334465.449 8464900.468 7830110.789 7304502.187 5454408.838 6607355.312 5942555.527 3214768.874 3126931.274 6527642.392 10194349.31 410.8989_25.9 - - - - - 410.8989 25.9 4 410.9412_230 0 110938.447 0 0 239331.9128 210218.4691 0 173023.6605 0 0 156690.0925 193536.4059 0 169030.8017 170577.4678 120202.5945 155961.4041 0 195914.5951 0 161195.1894 174293.0601 167484.7806 0 0 156187.1611 169817.1733 0 0 213468.0804 188134.6389 167977.8524 0 159820.7437 185585.3351 208353.7159 0 144641.8539 167545.7811 172506.1701 169056.7868 157544.007 154855.8396 108122.8421 0 127193.1383 0 0 0 0 0 0 544665.5267 448255.9253 0 0 0 111369.266 179348.4532 0 0 0 0 329129.3613 233947.0526 211160.8074 224193.2607 107571.1999 0 154325.3683 290007.4727 115224.1353 100804.7381 0 238002.8846 0 0 101612.0315 289365.8552 80520.8444 166416.6964 106466.1201 239974.2126 206085.961 64617.67963 296423.6484 203244.0815 186500.488 65756.32488 166829.8104 0 0 120200.8671 76128.06634 0 0 0 0 0 0 418167.5027 591017.4523 0 451645.3939 0 363966.3047 295112.2957 281703.4256 265669.0342 153707.1636 119145.3124 190087.0518 145083.7561 126705.9043 176892.8194 214150.0091 0 269099.2474 209515.7504 313320.9906 0 0 174568.1099 0 0 0 0 0 295365.6319 0 203928.7878 212325.9879 0 216951.8685 132630.3828 0 0 173110.7281 363803.5312 0 0 0 0 0 0 0 0 0 520274.2047 0 448634.6218 0 348415.5285 157248.9741 0 142089.6788 253705.6007 337618.8246 0 346563.5568 274768.8349 25106.91756 0 0 311086.9411 167707.3504 0 0 348913.4969 0 177120.6162 0 38976.96636 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 410.9412_230 - - - - - 410.9412 230 4 410.9665_32.6 0 8430907.193 7645435.578 7778084.149 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 7683959.437 7393037.681 5866289.605 5226372.706 5591092.029 7261833.564 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 5513446.4 5580200.449 4740047.068 4398841.471 5939931.953 5802749.017 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 0 0 0 0 0 0 0 0 0 0 0 5103969.789 4602852.712 3202767.147 4623522.31 5966678.757 5604999.895 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 7192682.798 7321426.399 4421439.001 0 410.9665_32.6 - - - - - 410.9665 32.6 4 410.9749_34 0 15312361.41 14833396.69 15335404.02 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 14127642.07 14518791.86 20349200.57 19635731.35 16456503.47 16458113.92 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 9768599.954 13554867.75 16624275.9 17001820.39 17217071 17893876.78 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 11680450.77 15021222.39 15560721.46 17256652.04 17198126.65 17747065.18 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 13500318.53 16654543.54 17598118.31 0 410.9749_34 C17111;C17112 Caespitol;Isocaespitol M-H2O-H;M-H2O-H Multiple NA;NA 410.9749 34 2;2 410.9816_20.3 0 0 0 0 0 518829.1138 0 173975.6382 0 0 485846.7644 0 0 0 0 537619.4935 897871.2149 0 148793.1871 0 154156.9047 513664.8266 0 0 149487.4068 1106536.066 142435.2461 0 0 2008021.709 0 185933.2811 0 158950.8068 122661.6495 0 0 0 0 0 0 412758.0089 190136.2634 137751.2074 0 569558.4435 0 0 0 0 0 0 0 0 0 0 0 271201.9092 250320.0333 0 0 129857.0093 0 278642.0609 378777.9612 325110.4162 1217239.45 372835.73 271932.4377 320176.9887 246673.2351 394418.0142 239010.1036 0 247657.7627 0 260386.4911 156063.4264 0 379391.1555 333813.3707 297224.0084 339121.7278 0 218604.7571 0 1194896.068 377198.2214 305057.072 225965.7869 328693.827 0 416169.3314 381642.5319 0 0 0 0 1462754.83 0 208726.8421 0 230453.4394 356303.6731 0 0 0 259826.3797 287068.362 83489.16078 284476.3303 233449.4138 210079.084 0 0 244256.4864 0 247728.2198 286840.2391 224140.8312 225492.6708 226982.7119 226805.8865 239624.2229 0 648960.6563 242048.4817 240092.3376 164134.2396 0 255327.892 238585.5997 715845.3354 299434.0735 249950.7085 0 0 269986.0982 246318.243 267332.7106 0 249102.9924 0 1142255.986 0 0 0 0 193587.4391 0 212391.0337 0 146172.8613 206359.0759 0 566478.4363 250782.9899 0 184815.767 0 341618.9683 276150.5256 274941.8227 1482720.012 226896.9363 153232.2807 197117.2405 0 197666.8344 251393.1198 143437.1826 0 191530.6813 0 219182.627 0 0 217408.5541 0 0 0 0 0 0 287852.5089 242928.1636 283325.6973 0 2803178.885 1388044.948 0 410.9816_20.3 C13793 3-Bromo-2Z-heptenoic acid;3-Bromo-2Z-heptenoate;(2Z)-3-Bromoheptenoic acid 2M-H Unique NA 410.9816 20.3 4 411.0305_44.9 0 21175819.51 32953558.66 31865766.19 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 1869386.162 0 0 0 0 0 0 0 0 0 0 0 24299367.9 29523574.58 25650414.75 24262274.49 26521029.55 25830139.27 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 11875935.89 17639098.31 16007896.59 20954911.73 26604249.68 28130773.39 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 17764865.42 20641200.86 15483480.2 23403756.29 26988100.41 29520955.24 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 18687818.22 21792747.87 19819776.68 0 411.0305_44.9 C18443 Imazosulfuron M-H Unique NA 411.0305 44.9 2 411.0399_36.7 0 6646574.918 17632047.87 16436602.53 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224179.4261 0 0 0 0 0 0 0 0 0 0 0 0 0 37181.68086 0 0 0 0 277356.922 0 0 0 0 0 9863215.657 13195461.18 8573313.86 8816026.237 17129815.49 16857847.4 0 0 0 0 0 0 0 0 125479.0836 0 288404.8673 0 0 695832.7875 0 0 285971.0852 0 0 0 0 0 0 0 0 0 0 0 0 0 0 490233.5314 0 0 0 0 0 0 0 0 0 0 7528674.155 10784701.49 5355634.242 5472858.537 14394720.67 15128739.5 0 0 0 0 0 0 0 0 0 0 0 0 257249.6066 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7076151.752 8461454.536 4796666.198 8909587.682 14329968.93 16435367.51 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 7117786.851 9788903.262 6252218.597 0 411.0399_36.7 C20684 O-Carbamoyladenylate M+Na-2H Unique NA 411.0399 36.7 2 411.0759_44 0 0 0 0 0 0 0 0 626236.7886 338300.9623 0 0 0 0 0 1944437.085 0 0 0 0 141019.4477 608783.2717 530977.4774 0 0 0 0 0 0 0 810602.5026 0 579975.0328 0 0 466996.8526 1273021.731 701415.0105 621485.4868 0 1211153.753 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 992516.9327 0 0 335622.4044 198629.5658 487491.5777 0 0 996003.3864 0 555437.9582 774101.3979 0 556234.294 0 0 0 0 1366549.739 863000.1196 0 0 0 0 0 0 655744.6861 0 0 880099.1197 925884.9154 827305.9204 897032.655 0 0 0 0 0 0 0 0 0 0 0 0 971938.8576 0 1463111.26 541205.6189 362327.5151 183403.3665 0 609600.9948 0 0 572128.4668 0 479540.1831 1126367.379 0 0 1077300.83 0 0 0 598978.3903 419814.2217 0 1445829.812 323370.921 685127.2773 2226247.865 0 433602.4326 853682.1371 1174122.845 249683.7664 0 465004.621 0 443641.8511 269898.9181 408701.2205 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 838806.9041 0 733805.4962 0 699556.9684 0 989003.6376 0 861263.6696 327236.6867 0 672814.996 0 0 456263.391 0 1123482.564 839136.7128 0 0 0 0 1543137.63 2156422.49 554093.0843 354144.7167 523853.4202 572138.8417 169627.9584 476965.6496 0 0 0 0 0 0 411.0759_44 - - - - - 411.0759 44 4 411.1245_20.5 276881.0598 0 536691.1176 2180465.457 227336.77 208487.0349 42109.91857 0 383326.3714 118527.4594 115569.0182 141554.9696 138570.7336 116774.582 89441.09884 0 91661.38433 0 0 47212.81265 96832.35321 113164.0968 83981.83032 94585.88511 207948.4489 222191.5958 0 80285.13643 41195.4666 174847.2273 316778.9965 119932.3989 234933.3154 55373.06003 58821.50396 221667.9436 271183.3355 101838.0807 0 0 0 66495.6275 38290.36036 51819.10987 207569.0919 185062.9067 0 80210.27356 0 0 224649.9627 225380.5817 0 0 49060.0879 0 0 0 259319.2946 122382.6405 0 0 0 0 0 259729.612 0 0 411400.6907 120191.336 0 470600.1529 0 0 264196.7144 0 0 0 120206.7988 396494.5181 191917.9031 308832.3954 126872.385 519395.3364 0 337008.9935 0 205663.8108 45555.54689 1081656.032 0 166502.5255 350365.5691 385649.5487 66601.56925 185577.0365 0 0 764670.0143 102493.1571 35969.97501 0 0 0 0 0 127755.5476 0 53875.90338 1134207.318 244351.8376 0 129059.4533 20719.49404 70119.78663 0 0 99860.31076 0 0 0 0 0 0 292133.2009 158557.9725 0 182377.7217 0 348875.0041 90368.92045 0 237518.3287 0 323448.4954 0 33545.75355 0 0 73260.63466 182836.6965 230468.5452 75979.01724 0 0 0 57840.64997 0 0 0 0 0 0 0 71774.37996 0 33476.96817 0 0 0 241413.4194 0 146362.0032 0 0 846306.6923 0 0 0 0 0 0 0 157410.6077 0 1102261.829 136715.6301 0 0 42827.33858 234036.76 0 0 0 436061.4409 90686.85991 86339.72629 0 0 0 644041.1042 411.1245_20.5 C09416 Eupachlorin M-H Unique NA 411.1245 20.5 3 411.1387_42.9 0 0 0 0 0 0 9344472.321 0 21597034.32 26115865.27 0 0 0 0 0 17527379.46 0 6194303.054 2862037.078 0 10094604.39 20013057.3 14026356.87 0 0 0 15049125.12 9942918.968 0 0 25520077.75 0 9974551.874 0 10258290.17 20700351.89 34836605.21 21013088.9 25044662.43 0 34405627.62 0 0 3686431.58 0 0 0 0 0 0 0 0 0 0 0 0 0 20455315.85 0 0 13302138.03 18593008.47 29736879.6 17559396.09 0 21735886.78 0 31328294.43 14580235.28 0 8562664.99 0 0 0 8574924.252 21968766.95 7338474.904 0 0 13057670.21 0 0 0 18805807.01 0 0 25239352.68 7200251.473 21226345.15 26873164.7 0 0 0 0 0 0 0 0 0 0 0 0 23510470.06 0 15128984.41 22353564.26 30786570.58 11823140.51 0 10447252.98 0 0 18447008.2 0 14600384.04 12909405.04 0 0 32301792.23 0 0 0 34998746.75 4051757.212 0 8471713.797 16962508.25 6669000.784 25900311.19 0 21707476.37 12077619.63 16172501.34 16772897.93 0 29243679.04 0 19048221.03 21944850.45 18327049.19 0 0 0 0 0 0 0 0 0 0 0 0 14122396.91 3578462.441 4662285.415 21666320.94 0 12040075.07 5626601.854 22744828.75 0 21486282.5 0 11059546.59 16895073.86 0 10624551.31 0 0 15404134.72 3858892.644 34451634.63 17194321.17 0 0 0 0 28988196.4 31109321.87 13188476.78 32483727.33 17380950.98 15429720.4 28327056.55 25209890.34 0 0 0 0 2891365.919 0 411.1387_42.9 C09412 Erioflorin acetate M+Na-2H Unique NA 411.1387 42.9 4 411.1459_140.9 0 215450.8901 2193105.899 2161443.719 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 14900.44101 0 0 0 0 0 0 0 0 0 0 1459389.288 1590661.084 182020.155 94212.17528 2077549.014 2103880.525 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 322452.9451 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1800344.315 1807134.571 102267.9101 0 1689234.279 1730159.721 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1713668.191 1826488.792 0 162969.9029 1973686.003 1944801.803 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112971.1992 0 0 0 0 0 0 0 0 0 0 0 0 0 1962697.225 2077661.086 216305.7576 123642.6435 411.1459_140.9 C06492;C09412;C10884 Compound II(RS);5-(7-(6-Chloro-4-(5-hydro-4-methyl-2-oxazolyl)phenoxy)heptyl)-3-methylisoxazole;Erioflorin acetate;Sesartemin M+Na-2H;M+Na-2H;M-H2O-H Multiple NA;NA;InChIKey=DHWUVPPRBIJJKS-UHFFFAOYNA-N 411.1459 140.9 4;4;4 411.1556_42.8 0 0 0 0 0 0 0 0 0 17105957.46 0 0 0 0 0 0 0 0 0 18289385.99 0 0 0 2520836.106 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 2698987.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3274626.631 0 1966874.962 0 0 2236485.625 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 1924269.409 0 0 0 0 0 0 0 0 0 0 2218356.131 0 0 0 0 1331847.514 0 0 0 2407410.557 0 0 0 1399697.227 0 6975155.032 0 0 0 0 0 0 0 0 0 0 3089082.846 0 0 0 0 6785448.161 0 0 0 0 0 26542399.77 0 0 0 0 0 0 0 468256.5034 0 0 1283699.319 0 211968.168 0 2574566.942 3111738.144 0 0 2840256.056 0 54620.47775 0 0 0 0 0 0 0 0 411.1556_42.8 C11573;C11574;C11575;C11725;C15027 68-Di-DMA-chrysin;68-Di-(33-dimethylallyl)chrysin;68-Di-(33-DMA)chrysin;6-Geranylchrysin;8-Geranylchrysin;Avizafone;LDZ;22-Dimethyl-34-bis(4-methoxyphenyl)-2H-1-benzopyran-7-ol acetate M+Na-2H;M+Na-2H;M+Na-2H;M-H2O-H;M-H2O-H Multiple NA;NA;NA;NA;NA 411.1556 42.8 4;4;4;4;4 411.1642_61.4 0 221444.286 178458.0021 208578.5525 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207496.1654 201117.8405 246646.0824 0 266219.3444 198547.8321 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118402.4795 0 0 0 0 0 0 0 0 0 0 0 0 0 0 121929.6983 0 0 0 0 0 0 0 0 286136.3224 234031.8068 212845.1036 0 195519.1745 139012.2033 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238094.7041 0 0 0 308614.9805 0 0 0 0 115053.2159 0 0 0 0 0 0 0 189205.3203 192247.6686 131324.3167 145737.5086 312809.9443 234850.8032 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196780.0503 0 0 0 0 0 0 88475.84841 0 0 0 0 0 0 0 0 0 0 0 0 0 0 401295.182 257811.7466 183320.903 188166.5181 411.1642_61.4 C07006 Fluocinolone M-H Unique NA 411.1642 61.4 3 411.1824_39 1568448.997 2583086.96 1966130.62 1921587.15 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 1900064.795 2162206.94 2629524.543 1895009.41 2293857.453 2808474.312 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 2117778.88 2187193.98 1638546.834 1819600.342 2069031.916 1788586.597 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 1971866.241 2173708.865 1969139.147 1916570.209 1988456.336 2086543.679 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 0 0 0 0 0 0 0 0 0 0 2177560.124 2362299.702 2307046.639 2183531.991 411.1824_39 C11238 GF 109203X;Bisindolylmaleimide I M-H Unique NA 411.1824 39 3 411.1923_184.2 0 1101959.095 777070.3539 1056762.986 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 1227766.787 1262207.95 2103777.067 1375204.452 1372695.904 1365628.617 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 1377491.748 1419637.689 1452562.762 1443740.287 1255766.595 1427758.382 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 1016432.804 1191146.585 1448619.141 1605804.227 1275603.982 1230136.749 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 1402542.743 1510110.683 1746433.878 0 411.1923_184.2 C07204;C10762;C15310 Vincristine;22-Oxovincaleukoblastine;Cinegalline;6alpha-Fluoro-17-hydroxypregn-4-ene-320-dione acetate M-2H;M-H2O-H;M+Na-2H Multiple InChIKey=OGWKCGZFUXNPDA-XQKSVPLYSA-N;NA;NA 411.1923 184.2 4;4;4 411.1999_70.8 1136126.867 1415683.436 899417.3897 626802.7926 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 841681.1989 875918.0097 1783423.233 898601.9269 776200.2566 949234.7804 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1418595.477 1087819.961 929995.9868 1133865.138 1300634.123 998961.0356 0 0 0 0 0 0 0 0 0 118241.6978 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1214973.795 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 755250.2208 879647.313 836416.1864 994114.771 884048.6262 898236.6058 0 0 0 0 0 0 0 0 0 0 0 0 0 241066.084 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 906665.9258 949823.3872 991790.3639 1368687.14 411.1999_70.8 C13707;C17450;C17451 RU-0211;Lubiprostone;Rehmaionoside A;Rehmaionoside B M+Na-2H;M+Na-2H;M+Na-2H Multiple InChIKey=WGFOBBZOWHGYQH-DKYLXPRQSA-N;NA;NA 411.1999 70.8 4;4;4 411.2132_179.2 0 2860655.977 1751398.646 1755684.843 0 0 0 0 0 0 0 0 0 0 0 91879.13636 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 91448.72687 0 0 0 0 0 0 0 2148107.922 1983358.657 3206469.053 2647343.387 2082453.03 2125558.109 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 1938647.195 1858599.533 2259845.551 2556495.607 2091761.714 2098988.766 0 0 0 0 0 0 0 170936.7739 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191450.5204 173796.9239 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380410.5951 0 0 0 2091678.448 1955564.095 2752913.495 2555990.21 1742251.526 1726057.872 0 0 0 0 0 66913.20436 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 686780.326 0 0 0 0 0 0 0 0 0 2275303.854 1924590.166 3040117.985 0 411.2132_179.2 C14761;C15425;C15713;C19407 transtrans-14-Diphenyl-13-butadiene;21-Hydroxypregn-4-ene-320-dione hydrogen succinate;21-(3-Carboxy-1-oxopropoxy)pregn-4-ene-320-dione;11-Deoxycorticosterone hydrogen succinate;Nodularin;14-Dimethylphenanthrene 2M-H;M-H2O-H;M-2H;2M-H Multiple NA;NA;NA;NA 411.2132 179.2 4;4;4;4 411.2217_175.7 525510.7349 1050458.49 0 484460.9375 0 0 303902.4441 359299.053 582509.9333 333769.1284 435522.189 587263.2861 330684.6008 393118.9103 439134.1484 775677.9471 227396.0784 946198.7349 495606.584 622061.7355 395835.6854 901875.2926 620282.9638 1087991.779 62076.01242 0 573870.7581 720127.9036 763801.0326 1282941.909 522746.2346 501816.6742 422637.6904 506938.4486 1079656.574 928237.065 1108715.05 525047.7547 659946.2738 726494.9966 597120.572 836056.2765 2408897.754 566129.8895 0 72262.69227 0 62329.35805 1506284.815 214047.8904 163718.2925 145410.0488 169002.8358 195399.7749 524768.5591 612189.288 474381.5221 473109.1745 734519.0201 668721.4752 354816.9955 495040.5687 367442.4043 573041.5547 1287602.427 441321.7799 594185.8922 465742.3914 530998.0468 318325.1931 1885351.369 630349.5909 197316.2817 260184.0088 1537873.557 379027.4637 376945.9244 1659292.669 427603.626 1740629.049 506318.5387 505402.5942 1646748.235 765824.2059 341720.3054 1017631.344 540989.9399 1058940.191 616721.0981 1100586.108 650404.5456 938707.9689 184276.7505 202324.4166 156814.5251 158304.8613 577303.6808 375725.7692 35301.57085 34725.33966 0 0 935090.3196 963805.3196 945992.7761 757422.6826 654269.8003 1447119.54 1633784.696 808708.5082 632600.1953 552103.7608 1030370.959 950830.1182 345057.7079 695239.0877 610248.425 613491.7566 623627.0507 589436.917 0 0 761751.76 648248.7469 624692.9534 683248.5417 715182.4991 525826.8062 638305.634 626319.7753 796131.7313 749501.6912 1021820.613 772296.2595 1086537.875 691589.8319 2400899.964 466706.2364 970755.4052 710143.6011 62908.48204 68357.36664 33526.47255 12941.51961 202098.3128 846916.1891 130908.5924 114382.6471 579811.6718 547280.6533 693045.8306 714353.1959 427517.0934 370505.4463 621676.4036 580510.0815 1442125.242 901476.1088 341094.6788 420190.7298 414872.4273 383238.3476 356758.5525 520055.1288 1419386.546 371487.0624 569476.0626 274517.7012 279658.466 469542.2851 529950.2738 425511.1669 399922.2622 1379907.365 331100.9809 1215293.31 406042.8641 653730.6677 2125734.529 1551241.523 446109.8047 1366070.457 1662823.764 916147.337 445998.4434 161959.1817 141107.5794 0 141335.283 684400.565 504576.2644 411.2217_175.7 C10341 Lasiocarpine;7-Angelyl-9-lasiocarpylheliotridine M_[-0] Unique NA 411.2217 175.7 2 411.2366_63.7 205447.7964 506174.8221 146105.4715 107575.4361 0 0 0 2225004.85 105479.2788 0 1620788.638 3061834.728 7272852.705 6282285.38 4099386.824 657505.586 3163416.087 2421629.19 3017010.86 0 4847536.01 672580.351 0 0 0 0 0 9522786.644 1288010.571 126204.9672 197431.0154 0 6107612.339 4205337.411 0 3439350.887 2347925.94 0 0 0 0 1775406.118 2349241.038 995254.1397 0 0 207828.0876 139068.1069 810814.9772 1428880.188 1307113.027 1343111.383 0 0 3532141.997 6585682.006 0 555619.2489 2265963.795 8261267.272 0 0 0 0 0 0 1096068.183 0 80022.60849 599826.7089 0 0 0 0 0 4436277.944 0 3461913.952 1187588.134 1074048.434 1100729.86 0 2958291.259 1115308.73 3711998.853 3449960.086 2888333.975 2785340.184 316390.4849 269436.8664 1863766.315 5566201.898 0 0 1059969.783 1238148.839 1124627.496 460016.4261 435308.5979 369346.8987 0 0 414818.2683 2322433.444 3967179.251 0 150186.963 394799.0897 698354.4383 0 1252126.38 3417134.42 631784.1457 3813919.124 1501933.156 466460.3222 2732794.824 735596.5561 1535932.696 0 0 0 508311.9139 6069932.073 2183683.652 3088417.099 0 1025370.598 2838368.335 8271903.443 508452.1441 1675754.704 13074585.75 894793.4649 1755004.256 99679.01688 1241042.065 1018867.042 1202230.931 86307.80691 0 0 227891.1951 256866.146 417016.2296 1092996.852 1010797.626 1013366.894 0 593436.7167 2511839.784 759570.1607 1081912.529 1068421.082 987305.2977 1076308.385 633683.0884 618537.1003 16177703.33 1448182.613 667331.3771 912953.4598 1040386.481 1615314.707 596002.2659 1880925.661 1507752.544 0 0 1872075.409 5300149.239 682483.9353 1168523.864 1793810.538 1177191.146 1194747.605 619114.5224 926300.1172 986433.958 2166111.944 742254.191 1596249.364 811631.8683 720549.4165 0 0 609770.5234 1012469.894 1026562.316 1070494 1041041.753 411.2366_63.7 C09103 Grayanotoxin I;Rhodotoxine M-H Unique NA 411.2366 63.7 2 411.2396_177.4 373328.8365 533516.049 402085.0091 263918.874 201577.9441 108270.9036 427738.3874 0 64867.11676 0 120222.7609 136623.0229 217294.3596 0 71748.79301 120445.02 99568.66036 179710.1323 80441.00948 0 130821.4877 0 113899.9553 478028.6251 91208.99696 101239.7813 63383.63878 0 44248.10977 729486.7367 0 1578937.352 143345.3459 102170.5957 99745.56045 411213.1494 165478.8659 226728.5538 64188.16418 142964.569 77188.29184 79971.42448 0 0 152651.1025 119466.4593 330451.9303 352978.2832 612982.1494 595218.4215 593858.7084 615253.7317 116685.0588 0 258982.9799 236911.6683 260649.0803 0 0 495831.1513 0 0 245949.6211 206408.5181 0 0 248558.6716 227102.5136 175234.075 305249.8574 87352.2705 39912.41451 87430.77038 82965.31663 172264.8766 122080.3793 85198.51926 105291.6339 119159.9459 85124.77695 86044.89069 850405.3542 96739.42883 259334.0884 12069.22087 170728.182 105639.8879 163864.4379 39142.87781 0 0 723231.7433 75478.33115 81436.70988 563283.719 675584.2194 677612.8466 1004258.07 681925.139 685989.2904 83577.23432 113648.8937 70538.34225 0 125523.6993 0 184818.0814 187287.4313 0 194264.4535 42043.05642 232133.0242 263220.0967 56260.09014 62080.20979 622330.2872 233558.5381 82640.84285 121646.3265 211081.3947 107339.3392 111428.4777 804188.5681 167563.866 77943.89322 181659.7122 171163.2573 276471.3791 155281.4582 137064.9273 0 97886.09562 154710.8154 0 0 254838.7996 136282.5188 142538.0386 0 62722.06585 42108.64755 58137.24583 703353.4491 520777.7261 735873.5316 507988.0422 344772.2572 315845.2712 0 0 120091.5814 196836.552 94360.9282 356508.8281 90029.76408 209824.1134 149464.1099 161154.1014 187887.225 221764.3609 186431.8346 147899.7931 94074.50808 200852.7986 119117.753 112856.7248 163380.6562 0 0 114042.6198 0 119349.2036 86493.77745 1419176.964 162705.9777 181170.5284 0 128340.1917 0 0 0 0 98478.14517 165393.6978 191519.5529 106521.6324 98038.09971 338099.2469 322112.6643 1151666.065 222323.3141 411.2396_177.4 C20764 Phytyl phosphate M+Cl Unique NA 411.2396 177.4 4 411.2494_215.4 0 0 0 3879859.775 0 824953.9733 717112.7476 1328840.261 1812313.093 1786948.022 1881713.278 1627198.646 1800678.442 1917605.667 1367665.806 1591041.926 1703626.058 1845417.248 2122286.229 1587275.973 2075237.332 2824814.541 1897955.863 2493225.447 3104451.344 3292780.118 2610517.531 2775603.027 2571188.327 2450095.081 2861074.34 2753599.759 2815872.699 3075164.681 2913919.13 2746842.476 2799850.559 3366073.828 3529999.431 4004418.668 4255208.68 4242940.246 4372013.435 4379999.5 4500684.003 4581909.689 1118167.343 767581.1094 3404110.463 0 0 0 0 0 1191737.726 1458839.538 1916858.627 1866132.396 1873469.046 1968955.081 1752180.352 2793869.459 4971540.263 3098659.191 2816251.361 2640274.949 2801865.224 2845341.994 3237575.602 3127757.023 3234411.212 3303115.915 2811835.133 2894896.777 3203923.96 3546368.815 3635320.896 3057248.153 3245122.625 3384428.985 3577315.208 3388105.709 3557382.989 3666272.088 3606120.677 3769912.267 3585469.352 3554318.586 3728416.041 4109040.352 3384314.2 3606052.286 3869184.212 3883636.741 129292.7068 0 0 0 0 0 270084.0652 0 1516171.465 1253633.891 547305.3359 2941564.51 3004469.29 3192229.596 3294980.188 3338664.186 3516597.136 2723172.683 3440960.153 3174912.47 2892927.479 3396976.239 3249604.58 3559382.402 3449969.184 3271845.563 2816841.639 2746174.992 3188530.173 3242226.09 3552581.353 3815108.749 3323288.035 3632384.937 4158360.853 3530915.776 3496761.593 3355015.065 3794681.515 2552999.903 3905559.71 3672443.812 3387444.05 3485865.191 3742378.989 3685541.072 3920407.275 3782641.427 485464.1742 702482.9673 238133.115 305540.605 301087.379 223810.0196 348187.957 814764.06 1155257.783 1860674.533 2828681.666 1564257.942 3040622.733 3056955.633 2635656.717 2123740.469 2509273.483 2686098.657 3261492.839 3257243.147 3097066.386 2732991.856 2826145.788 2640441.316 2712485.438 2478780.467 2494897.339 4144857.2 3799587.77 3736732.932 3147785.871 3857521.039 4131129.384 4294341.124 4257568.849 3894541.303 3541191.329 4026099.863 4228108.88 4011430.554 4236459.039 4063876.108 4184944.644 4276420.326 4173194.491 1072440.564 993967.2355 888455.4335 646389.2499 411.2494_215.4 C17575 Actinamine;Spectinamine 2M-H Unique NA 411.2494 215.4 4 411.2587_210.9 0 0 0 0 0 0 151282.5482 173345.9968 162273.3203 157129.4093 181821.4576 172241.1786 195925.6226 125389.7437 194332.9494 161828.8414 124983.538 100284.0902 174191.0679 142116.895 145406.0892 147662.674 176852.8377 226415.5424 0 0 245190.8174 207981.6639 205884.2954 106641.0048 184941.2294 159176.0021 183411.3242 248290.9423 212686.1991 386730.5282 199795.8032 256099.1745 297329.0497 243152.6447 151586.437 207483.6027 144901.9043 87925.43592 0 0 0 0 0 0 0 0 0 0 147597.4649 183246.6564 0 78759.21951 157698.9813 73749.50985 0 251428.918 134998.5299 193743.9842 154785.3264 0 125549.8245 224874.2641 182843.7062 139448.6307 222601.7203 165543.4216 583863.5978 0 186614.0269 228460.7585 157381.6977 205822.9706 187792.9337 145893.652 200213 132714.8813 102950.1106 193583.3593 144191.0289 209944.8811 159808.9172 171371.9213 144711.7706 165071.8589 184672.8462 205795.2083 230301.0034 164446.017 0 0 0 0 0 0 272517.2302 0 150805.2092 165741.8591 212032.7385 178243.4163 161353.7398 223735.7835 181765.489 169958.2483 171210.5266 145311.136 155756.4356 152922.2476 182335.3495 167743.7676 156974.9467 147285.7092 145319.8189 147248.4046 0 0 180210.9145 164838.5079 185379.8585 134313.6633 158106.628 146190.6894 200584.0727 204012.8838 110492.077 155504.3077 228348.3738 188396.389 218244.9261 139588.5718 141356.5224 176829.699 214098.6439 185576.0295 222316.5991 196704.7115 0 0 565592.7852 0 0 0 0 0 124013.6549 0 0 124853.2159 179478.4613 143632.6424 0 139219.4966 197631.487 157894.7651 294471.0798 140976.616 0 162201.8152 207837.7497 155781.8132 110438.9743 0 0 158918.6615 160641.6269 166946.5708 148985.3894 169341.2335 217296.9822 191910.554 152269.0276 155290.3333 241947.1595 180318.0224 135202.8774 157587.3782 209756.435 250717.6177 224807.9777 164558.9327 136239.3696 0 0 0 0 411.2587_210.9 - - - - - 411.2587 210.9 4 411.2674_212.7 0 0 0 0 346960.0186 500028.6345 1904626.747 1897179.226 1753805.939 1767153.997 1765978.865 1640844.344 2231275.758 1634504.524 1918612.126 1968203.672 1727665.311 1794646.517 2238611.003 2025466.308 1765196.207 1921893.329 1944909.547 2222028.878 677838.195 705403.0566 2100832.522 2374645.117 1936663.984 2008006.599 2290842.504 2420809.141 2277027.013 2291947.259 2417923.03 1812349.764 2177780.09 2637806.894 2685008.896 2716376.406 1985988.425 2326670.932 1888732.352 1623600.021 785048.8453 868971.9175 0 0 0 0 0 0 339317.7671 425802.4694 2005127.797 2122366.613 1891572.418 1823733.544 1850110.244 1724840.733 1784597.364 1582028.251 1896219.147 2312323.527 2151127.869 2199354.469 2268895.496 2572114.277 2111037.165 2155271.737 2358101.047 1938123.868 864356.7457 854901.9798 2127469.213 2438841.073 1987931.288 2442686.521 2071187.722 2022092.162 2419477.423 2431157.541 1879383.829 2238638.983 1916824.519 2343285.939 2001534.13 2032038.567 1989211.584 1966695.762 2134163.504 2265818.366 992767.9099 1021349.272 623242.6822 530265.6746 309505.5528 548848.2646 0 0 392151.9679 498543.3679 2081698.584 2314692.775 2523341.813 2376392.492 2161205.495 2603071.243 2259555.073 2302452.452 2007006.79 1647161.11 1960548.751 1789194.844 1874343.624 2191328.363 2060722.703 1779537.725 1808613.09 1959819.638 791242.7404 782857.058 2114926.461 2185759.724 2070722.269 1903155.787 1955776.086 2110942.696 2556322.761 2338065.07 2100255.409 2037754.056 2252027.275 2027984.085 2144146.871 1979734.218 2121424.445 2097611.711 2164915.798 2544416.04 878504.9216 845750.03 748025.5568 617032.8767 1137506.615 538179.0279 334603.596 0 571981.8016 616902.4525 1771896.112 1621905.941 1665576.046 2023664.34 1885212.984 1898090.64 1867761.743 1995346.312 1779380.383 1924661.459 1743887.118 1544521.359 2011591.461 2286759.228 1719594.507 2060986.978 1832677.151 903980.3038 947186.5501 2189511.834 1966834.218 1942587.595 1881550.866 2082396.495 2519770.178 2617663.541 2164106.945 2543801.888 3923989.738 2209188.551 2307693.237 2305992.935 2249492.389 2760977.282 2617737.733 1288280.104 1350040.365 1109032.233 964556.547 1667001.344 1367020.39 411.2674_212.7 - - - - - 411.2674 212.7 4 411.2749_209.7 4473841.307 0 875899.0478 821441.8333 0 0 0 211976.7454 131075.1866 128177.0435 117733.2369 115974.8118 112955.2754 113477.1479 139779.5256 92678.93711 0 74095.64181 127917.8844 0 101194.885 0 120935.8865 118061.4403 0 0 131628.4038 0 0 180693.6891 143093.6588 0 153235.1132 125632.2011 0 217193.1014 156598.1484 207001.6679 136742.2165 172705.9689 100972.8872 127566.0917 0 0 0 0 709083.153 937430.6786 495993.9103 0 1592103.575 1569975.414 0 0 0 511456.5609 0 0 0 389632.7987 0 0 418906.1244 0 0 0 0 312765.1161 0 0 0 0 0 0 0 0 0 0 0 0 183402.4062 0 0 0 0 0 0 0 0 0 0 0 0 0 1894197.11 1963417.774 1081460.179 0 2628447.466 1315451.738 0 0 0 0 95601.09548 0 0 79202.0105 0 0 65160.74035 0 142155.8677 0 0 28153.91114 87233.4011 0 0 92715.52176 0 0 0 0 0 0 207994.628 60321.72106 114572.2507 36671.81899 0 355202.1415 0 0 0 0 0 152329.4766 127629.7568 98025.2993 0 0 1851240.346 1629412.621 0 639135.8138 1279252.232 1686902.864 0 0 79769.57671 0 0 0 0 0 0 0 0 227999.5214 309959.2133 0 0 0 0 0 189939.7946 0 0 4342.568196 0 0 0 0 80770.82521 54600.02654 61274.82751 27663.2671 0 0 0 0 0 28491.40431 0 0 0 1103322.024 981518.5757 0 3231561.685 411.2749_209.7 C07485;C11005;C16561 Oxotremorine;Isoproturon;Monoethylglycinexylidide 2M-H;2M-H;2M-H Multiple NA;NA;InChIKey=WRMRXPASUROZGT-UHFFFAOYSA-N 411.2749 209.7 4;4;4 411.2885_222.3 819104.6616 2215111.121 1221747.734 1219468.913 571926.8216 584222.2369 0 0 193715.0067 0 0 370484.2214 187878.7682 0 0 0 336073.8718 338553.5433 199375.5641 0 125107.6167 0 320210.9715 131304.5301 553639.3704 583376.8028 163441.9734 265487.0486 0 0 147017.6736 0 143759.1406 329877.4618 0 107292.34 314757.1793 0 0 126596.6277 0 0 158265.6718 152276.4044 478402.0305 512508.8393 953988.772 1230753.281 1639462.89 1349723.201 1017578.173 1143149.318 539632.1939 565289.8877 0 0 0 0 179878.67 0 0 0 0 0 0 0 0 13184.38876 0 0 0 0 635174.3844 619091.549 0 52885.43363 371457.164 0 0 0 0 0 0 0 566507.3744 0 0 0 0 0 0 0 645407.3975 578203.6385 1390172.077 1245674.311 1277639.553 1464381.784 1001724.699 936787.0421 629036.3462 587381.1481 0 255866.9349 171967.3723 0 40104.56545 0 0 297980.5309 298219.6437 0 0 0 66939.96235 0 0 0 52228.26941 123932.3706 701314.9791 691867.0725 0 156237.8566 328611.9912 325659.0778 0 189496.4892 570570.0777 136580.5649 0 219567.1084 443714.7132 0 70743.3431 0 0 192633.045 43882.21737 0 695589.4901 700509.124 1551729.481 1271886.767 2003366.133 1402990.268 967168.1506 907119.1245 340729.4103 313324.2513 309220.1516 0 0 0 0 0 0 0 972337.0367 0 0 0 0 145683.8785 0 18963.34068 0 407586.4296 371369.6581 0 92652.31179 32048.81636 65171.16998 0 32293.70697 0 0 0 215431.8392 0 0 0 0 0 0 382520.652 421964.9825 1224201.982 1144608.255 1799600.453 0 411.2885_222.3 C08156 Testosterone cypionate M-H Unique NA 411.2885 222.3 2 411.4632_19.9 0 0 0 0 0 0 675329.3666 0 0 716425.786 0 0 0 0 14734.25298 0 495623.3886 188099.4011 552155.2299 0 768340.7286 0 0 0 0 791022.5379 1038802.363 0 0 492008.3834 0 1180263.946 1171868.753 499394.2974 0 0 0 0 0 0 0 0 1337366.629 0 0 0 0 0 0 0 0 0 300781.9676 0 508136.4177 100314.7889 687110.1912 96859.2428 798314.9486 88778.18174 183130.0132 289478.3769 499622.9171 195192.2054 83245.33782 94527.24543 102555.4731 107176.5598 104684.9935 1848234.766 105694.3245 540253.9094 187857.8355 96931.92684 90011.06196 496210.4317 106346.6485 505852.6728 244257.601 462349.5918 84251.61483 258994.7493 330156.0947 977926.0817 98405.15304 72079.78575 441294.5813 120850.475 421349.5295 116215.7982 110998.7328 97648.38386 114753.2608 1078319.851 0 0 146506.5688 0 0 0 84015.85448 550684.2542 898683.6194 39757.14827 0 20645.37919 0 0 42943.85585 0 1720389.185 528966.0045 55365.75903 0 391882.4825 799114.8505 101118.7263 496952.6107 605935.1842 473180.6602 29749.59485 0 11775.07068 370557.9799 0 0 152185.7657 337591.8029 1760581.66 1047956.55 0 558307.7305 1112617.249 32836.40248 708260.5864 19195.9217 0 389938.5707 287673.7139 25796.98764 397571.5325 656496.6693 0 0 0 0 0 0 223932.7709 78217.91107 101942.165 86972.59003 368127.4265 226212.1127 70119.80088 199040.3904 102862.0687 335445.9283 86996.38342 541607.3963 1472461.305 85085.9998 770827.8682 663146.4102 68341.40624 788820.8106 62507.20432 160620.5069 354034.0267 720817.7132 910089.5767 66853.67671 80935.82283 239904.2403 255883.748 1276775.678 58839.48642 87380.29287 1371920.113 314020.9511 305092.0017 76745.61509 296780.7156 203832.828 74237.9854 207047.1855 58267.15909 224723.4186 0 0 0 411.4632_19.9 - - - - - 411.4632 19.9 4 411.8541_153.9 847962.6257 413930.993 259759.8441 180988.0769 574338.1419 184413.1776 849843.3792 850300.8222 809639.3695 676257.7773 248853.6937 548176.8371 544977.8568 435910.4566 927941.6403 453655.7105 758073.5004 936566.1244 727552.7874 911897.492 726887.6048 561852.9631 935148.0161 566927.1479 404480.0595 319022.8259 916251.6981 583291.7491 813106.7811 237751.9421 896540.3753 799526.7216 778387.2331 725942.5461 716729.8715 397199.1194 887375.9073 787031.8321 508178.8329 594077.5563 726966.6776 639949.4903 346040.7527 432175.6541 235120.6907 203705.5533 404539.3641 224977.8702 225217.8631 0 0 247693.1215 703914.1778 853812.4017 719832.0344 943458.9381 858854.171 857604.459 826678.7463 781823.2039 1075987.63 866614.6293 482771.0599 0 634928.1482 800602.4883 575966.0995 659311.173 743264.1335 794910.9088 707625.7158 705943.4624 965046.4145 983063.0951 510094.0354 558995.1709 536020.5675 634489.2851 704651.1618 616782.0379 688880.0365 623974.2034 578231.951 574820.8629 724145.8032 495877.3974 668195.2408 676621.4802 794354.594 608649.9266 776400.4655 494841.9598 590117.1908 445352.568 43026.83685 112806.0808 0 35190.26707 304444.0523 149314.627 854738.1043 919201.2315 604566.0597 829288.1349 675485.8946 815181.9043 844604.216 824109.7663 736052.9905 565525.7844 589425.1983 837988.6285 453339.2712 598589.8156 806924.3272 684461.3859 886144.5012 612410.6188 739749.8138 578936.0034 1149926.321 1124765.95 760591.2263 753405.4794 628122.3349 593084.996 773549.4896 356714.9811 105417.567 497727.9199 607323.6843 726694.2062 532402.3037 788263.4268 389117.4187 720400.5502 722996.1661 780614.2515 575683.3134 671080.0225 292737.1846 587254.4206 88452.36929 162538.1535 113587.5342 414250.8879 348342.7957 372391.8403 837979.054 992464.054 723970.1023 1060750.61 995999.8906 1082967.249 896767.7622 636876.5406 521064.7339 540751.1589 942077.3825 835544.5688 683548.8446 400655.1392 373878.8801 529531.4111 558855.1223 643680.7251 811684.8286 1175365.951 1166341.826 504143.9998 308137.622 284115.6649 428563.5308 549411.142 283106.9649 476527.7218 343515.3799 441318.6449 529711.1733 448253.0339 434826.8896 563870.3034 503253.1919 254251.7436 564928.8689 382956.872 365065.6066 492201.8172 396158.0057 370196.8329 383707.3177 411.8541_153.9 - - - - - 411.8541 153.9 4 411.9804_21.8 2073314.037 33531852.27 23460840.55 21121378.32 437321.1302 553905.8054 103945.4928 124823.0786 0 210133.8837 173186.3767 169739.2664 394500.3077 231334.4787 176980.5471 220213.1714 104406.0957 84839.84367 154261.6686 97273.88302 161265.2369 164359.1344 118687.3006 155494.4175 475654.7805 642838.2296 127693.2467 152471.554 170326.556 179986.3512 136649.413 132166.9951 148849.0959 164026.7565 150658.7868 135527.1306 157501.2699 188706.483 100069.9408 113402.5333 278289.6801 172876.2318 179633.9774 129042.3348 190982.6497 850795.2377 32708225.32 22740983.47 22164637.32 23111088.8 22934537.38 21895124.11 260914.1109 232545.3391 260738.1285 251542.5351 335841.8652 250139.4693 0 280696.3801 221273.222 254939.6115 338912.3128 311062.9287 316048.2975 301156.5582 293785.1559 256081.4428 317841.332 339651.5073 253896.3852 375399.2138 290764.3531 298194.9869 316472.8464 315537.4692 301659.8542 268575.85 300332.4539 311254.3181 372740.9896 296986.7343 326533.6294 364314.0352 281528.0168 278539.0552 320769.6927 326600.3932 288069.4944 327437.8502 296031.4991 304474.5452 382716.8628 361615.068 39004619.43 25871775.54 23739756.44 22177775.6 23163867.85 22276463.94 460417.6628 329241.4163 440720.2961 380096.5325 433251.4456 394946.4063 408879.4071 419368.733 411230.9086 1267272.023 383789.169 340481.1686 393326.2076 377890.5832 365884.468 392578.6143 421330.3244 390768.2414 400501.4746 359759.5856 404378.9731 417362.8738 401863.8581 372902.496 423432.5101 387464.0984 352645.5852 418370.0531 442790.2549 346886.5313 467172.5635 379770.722 463632.5621 427912.758 516649.0057 383623.4307 400498.6414 381680.9629 405532.0588 430791.5766 387979.7289 440028.6571 42013382.32 25256491.37 18840669.46 21627253.49 22044402.02 18380435.46 375298.9746 164101.0061 251796.2131 155371.4865 172882.4803 202906.6841 267844.6696 230851.9285 263186.3475 264627.7906 267714.9788 262679.694 369594.9227 311978.9991 323619.9212 244417.8998 237157.9489 231251.9388 198849.1586 176119.2816 218615.2881 280064.1221 239146.8668 224059.5677 187214.8773 290907.3676 239908.0191 277244.5188 275052.2754 240889.6847 341795.1898 229382.3598 257209.6325 341889.9188 258126.8434 352116.7423 327552.8341 267415.3617 296203.9871 41884597.45 23900403.3 19140097.82 4030552.422 411.9804_21.8 - - - - - 411.9804 21.8 4 412.0338_35.2 0 1334993.634 2753630.059 2267889.639 0 0 0 0 546683.8063 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303656.9842 0 0 0 0 0 0 1823219.64 2418702.035 1758342.891 1799838.225 1926438.669 1882217.661 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 949803.7883 1330139.406 1085836.565 1585224.024 1945429.198 2140064.427 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 1409761.996 1507871.355 1066378.12 1692408.328 2002711.022 2159955.888 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 151739.8841 0 0 0 1403343.413 1397791.248 1553186.006 0 412.0338_35.2 C18443 Imazosulfuron M_[-0] Unique NA 412.0338 35.2 2 412.1421_42.3 509479.6462 0 361705.5238 0 0 359080.4722 1602631.467 0 4117331.915 5386652.222 357778.5319 397919.9663 0 377825.4516 0 3153489.237 326874.9998 968031.4835 374220.3233 0 1622389.632 3724224.902 2661497.48 0 350165.2296 332882.3264 2706891.087 1572588.944 400776.7852 0 4961553.039 357503.6266 1627265.979 396054.2074 1572072.243 2575652.832 7137644.909 3935596.714 4877966.531 864481.4662 7026773.527 329676.7422 0 421573.4468 724196.3259 750531.208 0 0 403533.4794 0 0 0 45975.65371 0 0 0 0 4005803.4 0 0 3007415.403 3619071.989 5400990.542 3397176.334 95778.34918 4380790.539 0 5712727.695 2921502.965 0 1920964.113 0 0 0 2083478.152 4175792.085 1707835.397 0 0 2455087.86 38138.4076 0 0 3588167.169 0 50863.78517 4799758.104 1550846.551 4172718.496 5017863.862 0 0 29819.30653 0 0 0 0 0 0 0 0 0 4099093.582 0 2585999.479 3798939.295 5344905.439 1964340.567 0 1723255.978 0 0 3068157.181 0 2584089.377 2062786.574 0 0 5524567.049 0 0 0 5978019.56 632773.6206 0 1374831.713 2808264.893 1033363.674 4345702.918 0 3785313.071 1930046.497 2689239.136 2926321.929 0 4989839.53 0 3456042.14 3782549.348 3143545.606 0 0 0 0 0 0 0 0 125916.4296 241345.6418 0 127690.6426 2332344.65 0 393063.9682 3879249.783 0 1637254.974 517895.3879 3944353.615 0 3671145.706 0 1638970.359 2881109.293 119630.5763 1500037.395 0 114477.3562 2380262.071 376593.6316 6521963.289 2947985.342 149412.5022 138753.8612 100230.9681 109557.9125 5177776.772 3861120.893 2024390.674 6095849.277 2923403.484 2535042.992 5089235.081 4492031.398 126246.973 160583.8539 0 0 0 0 412.1421_42.3 C09592 alpha-Narcotine;Noscapine M-H Unique InChIKey=AKNNEGZIBPJZJG-MSOLQXFVSA-N 412.1421 42.3 3 412.2161_175.9 763115.7209 2482360.057 851509.5724 876325.1745 200802.5483 183534.6508 369830.382 614915.5611 809792.2955 559243.9759 702984.8582 844461.5056 500119.6521 625198.0854 500394.5103 1061933.951 426460.7215 1280539.47 754205.576 998285.7452 663331.5023 1207093.469 948039.0727 1460657.965 153268.9056 166983.9076 824811.6314 1052324.619 1039158.187 1793391.935 778389.6543 712788.3877 689615.0535 747100.932 1458027.507 1481628.611 1559721.589 816554.418 954699.8915 904874.872 917747.3325 1136943.472 3064678.24 846925.6721 228297.1575 235774.9052 1009570.986 975926.2817 2973756.382 924170.0884 706638.1346 688658.9604 232428.5771 220666.3651 802455.9706 856879.456 678354.6368 705184.8827 1070260.586 989166.5244 469509.4489 706676.3857 534885.498 970689.7961 1896119.133 628532.8742 880602.3799 643188.26 757378.7928 662069.2327 2800505.151 895651.5781 167657.301 131452.9285 2252338.839 568924.6266 551565.5839 2379980.717 613534.6774 2545610.57 726724.8862 1059980.894 2461091.586 1131357.439 503510.3264 1439473.494 767043.2799 1565766.152 961756.1368 1575504.823 1018305.166 1346722.99 262253.9998 283986.9974 647429.7849 680051.5945 881230.0457 825900.0009 479510.875 487231.3412 0 0 1369825.422 1427774.409 1389408.817 1049776.861 1033318.173 2059481.53 2397122.183 1145643.267 900601.4375 794951.5032 1467170.25 1431350.81 485892.9135 1052468.133 938140.5224 866211.4058 902426.4788 933233.7016 0 0 1053525.933 937495.6552 867916.3154 1012155.126 1053683.866 784523.4279 962816.2214 918720.5066 1254073.851 1062515.31 1502375.255 1135134.463 1621973.925 1060532.015 3523086.181 712451.1143 1464223.018 1018716.561 62493.89958 68340.63103 399929.5271 376406.7724 789441.4609 954106.0285 618146.2732 628769.0458 766224.6633 752611.7769 1050736.466 1089787.177 594401.3164 773274.8182 943428.9763 849279.3719 1979045.846 1371908.127 504315.0317 615078.5651 568668.7791 509275.6043 511960.8051 743776.9524 2045091.733 547665.8527 837712.3528 347995.2499 337272.2968 672282.7056 791071.6053 586346.0781 576344.7887 1942614.035 463510.6161 1751344.02 559957.4498 967355.3509 2237214.193 2293674.448 603860.9027 1960744.15 2449676.93 1337165.54 630922.3795 218787.5815 224072.3745 747861.4012 661209.6673 1567130.352 856056.6717 412.2161_175.9 - - - - - 412.2161 175.9 4 412.2253_175.9 0 0 0 0 0 0 0 0 0 0 201093.5013 27145.99866 0 0 0 32034.61568 0 0 0 0 0 272045.7002 0 0 0 0 0 328823.3154 127700.2745 0 0 0 0 0 43090.73076 144306.0443 0 22357.71283 38752.52284 31641.76574 0 38521.60617 89016.72068 0 0 0 0 0 0 0 0 0 0 0 0 0 897365.6356 0 34560.66514 0 0 0 0 0 63209.49578 0 32288.3557 0 0 0 109313.7159 0 0 0 137447.8658 0 0 117166.5302 0 134515.606 514856.7593 67057.51105 101710.7577 0 0 75042.54574 0 55600.39676 0 60461.65364 0 39815.51265 0 0 0 0 0 0 0 0 0 0 118894.137 0 0 69044.67502 0 139129.9175 697014.5904 530156.3489 0 0 0 82841.76036 278109.2813 19001.81144 0 72370.68398 0 36166.40823 0 0 55330.59464 364753.1844 38782.30971 0 0 0 0 38477.26647 117839.5589 0 76743.38556 0 155321.2811 0 239245.5265 0 81798.38795 28636.19777 0 0 0 0 0 0 0 0 0 0 417938.7011 0 0 0 0 0 152574.9648 78968.54153 0 0 0 0 0 0 110980.6223 0 0 0 0 0 31658.99179 0 0 148741.7592 0 0 0 0 165864.4388 148841.8016 0 0 195279.1768 0 0 0 0 0 0 0 0 412.2253_175.9 C15163;C17794;C17798 17-(Benzylamino)methylestra-135(10)-triene-317beta-diol;Isoastragaloside II;Astragaloside II M+Na-2H;M-2H;M-2H Multiple NA;NA;NA 412.2253 175.9 4;4;4 412.2401_63.7 0 0 0 0 0 0 0 295392.6986 0 0 175854.7881 468456.3323 1588187.196 1248125.01 787489.2515 0 563142.5793 356055.2162 436266.0797 0 953565.4472 0 0 0 0 0 0 2192991.537 108012.4016 0 0 0 1285649.481 847292.1513 0 550186.0412 275461.3639 0 0 0 0 195142.3458 249820.3128 88695.58135 0 0 0 0 0 0 182765.9626 0 0 0 582404.2808 1271970.102 0 94706.05232 415104.5784 1595272.592 0 0 0 0 0 0 279575.1159 0 0 0 0 0 0 0 0 755466.8945 0 573551.5984 136327.4515 74706.3458 159966.211 0 465819.5395 0 452828.3262 547477.2258 419780.4191 463219.1897 0 0 295511.4767 996576.3033 0 0 0 0 0 0 0 0 0 0 49863.77669 473881.3874 897720.6558 0 0 0 95203.53086 0 207207.3387 724646.3952 53746.34926 831618.8339 266940.8287 50866.72549 531880.1207 93690.03942 245893.7155 0 0 0 0 1308503.151 378584.6269 639165.4141 0 148599.8234 574765.0987 1905914.527 40255.0557 285510.7974 3085734.762 160162.1484 252851.1816 0 147078.7751 177173.8889 207712.1381 0 0 0 0 0 0 196623.5764 0 0 0 0 466567.8046 0 0 241869.7154 0 210205.0976 0 0 3308573.157 309732.277 0 0 0 312708.498 0 355690.8852 305137.7565 0 0 345497.9053 1075108.636 0 245020.5105 346818.9123 241130.8787 255483.9761 0 191041.267 224823.8466 415692.9936 0 282534.2978 0 0 0 0 0 0 226866.3318 0 0 412.2401_63.7 C09103 Grayanotoxin I;Rhodotoxine M_[-0] Unique NA 412.2401 63.7 2 412.253_230.4 0 0 0 0 0 0 0 0 0 0 597022.2833 0 0 0 0 490207.155 0 0 0 0 0 313127.5922 411107.487 0 0 0 303459.6187 436013.646 355796.3904 0 171749.4985 0 0 647732.5709 268163.8845 338840.9667 0 0 349138.0152 421969.6218 324869.9712 347264.616 423925.0896 248399.5141 417376.612 353431.9972 0 0 0 0 0 0 0 0 214329.6472 0 412787.36 396488.6591 360706.676 0 0 0 415384.4163 0 371124.7655 0 526726.6468 420483.9581 513462.6309 585705.4385 244405.9938 245399.9431 561907.3213 0 497635.2519 351902.6055 194437.452 413815.0025 380669.3205 188783.1211 526428.0026 123605.1641 220032.0292 446326.2569 495734.6493 481259.9755 457048.7338 459690.9696 147649.28 480960.1827 375893.3099 453005.5502 296805.0403 320696.9624 0 0 0 0 0 0 0 0 407651.0267 339779.7988 475420.9461 517686.7833 0 277612.1398 348422.8038 321376.0847 465662.8855 585151.4529 117466.5869 450373.5798 388198.3061 330160.4581 253507.0088 376600.4701 113322.0432 331828.7375 382448.2214 295281.2019 378390.2535 410186.2221 543462.1802 433592.4569 562812.4335 465371.2097 501038.0898 260969.4057 437467.0102 342956.7802 384761.432 469109.3607 353290.2465 332799.1139 0 476822.3802 433184.9054 408252.7528 505453.9483 276444.4436 0 0 32112.52587 0 0 0 0 0 420866.2407 348537.618 492009.2746 274910.8318 217588.4105 307755.6721 241029.7122 149916.8235 397131.0599 412359.1519 342694.9935 146277.4034 368805.2033 415984.6482 373727.0856 263339.6386 315869.6384 558806.7787 270640.9937 521942.2826 347685.6057 368154.0478 329777.052 479024.3807 548233.5005 521258.2434 573623.2325 434431.1903 436240.6797 524611.1906 393136.141 452589.482 442206.2477 489383.0264 551807.1533 569047.0728 664216.7966 0 0 0 0 412.253_230.4 - - - - - 412.253 230.4 4 412.2697_200.3 520678.7149 417736.2483 641756.7619 605893.5921 0 0 274714.1134 254424.5432 258224.1812 264823.7525 275978.8856 268242.261 350964.0851 239094.2177 288219.6294 292951.3115 317406.698 260101.7001 319467.4327 519672.1681 268676.3533 574132.6325 471955.4657 333304.1563 188676.6655 120893.2675 326878.1712 377405.957 283617.4402 303549.7015 358200.2238 365124.6674 332679.4993 359467.2766 354454.0554 274381.1319 337528.5104 208925.9435 434641.5204 451266.0136 285658.4089 357438.4716 274895.0486 254792.4953 145987.8821 111659.4934 517357.0092 486517.7038 447301.4054 424609.4758 669946.9313 680777.8903 0 0 329498.0396 292411.4755 294432.3268 245836.4192 268742.2353 246033.5566 249598.2641 229763.1524 283035.4676 349527.5829 316109.7065 325412.6576 353564.6469 669869.6225 309084.6584 317533.3475 354309.9035 279088.0817 0 0 300031.8012 403275.347 288369.7729 429127.0139 334319.0147 295409.5097 329136.6211 405874.4679 257652.2919 310740.6123 274061.0788 377826.8454 263186.0538 300775.5115 274213.7636 301409.4435 316504.3678 365035.336 61033.85822 246663.6231 646021.026 590956.6934 398683.206 283532.9834 704482.25 604734.3763 0 0 314135.8326 367447.981 417281.1724 430159.752 324666.2672 420897.9596 316327.5353 394512.5157 341128.434 252620.2675 267874.1558 220372.5095 263548.599 287580.3645 306551.143 223948.5513 212202.5442 292990.9575 0 0 309457.6516 319944.3226 345043.0152 291391.8245 285746.8194 356334.0314 447710.9792 335737.9622 297350.2174 330472.2419 576852.4175 340660.6159 305503.8341 249632.268 230618.7319 336050.344 337067.4711 356100.1224 0 0 562196.1291 488359.3419 468702.9332 336770.8984 554337.95 541742.4121 0 0 284822.3675 233701.6589 293341.6712 302691.7291 270357.7954 263047.1577 263532.5789 288589.1052 253837.1878 281259.572 221898.7582 222922.3778 299336.785 353973.0503 206569.8758 289814.0605 274633.4107 136291.8107 109563.8393 327006.1149 286924.6645 295422.4663 307193.4399 323136.1032 379003.5137 363782.7922 308322.2884 339217.5512 647957.2783 313008.3941 365307.4707 349338.4188 356683.2639 458687.5091 426889.4933 167640.7305 189286.1146 588358.4779 548988.8699 471119.5025 907045.9173 412.2697_200.3 - - - - - 412.2697 200.3 4 412.2835_177.3 1233449.358 1254766.644 1202687.608 1225696.208 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 144822.1702 0 0 0 0 0 0 1137838.89 1091530.236 1488091.741 671504.3143 1383049.5 1274139.94 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 1234219.553 1261888.913 634933.0403 975255.1284 1222204.908 1201129.43 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 1066940.844 1082912.398 1013488.213 1210524.369 1096801.54 1134831.466 0 0 0 0 390476.1977 0 0 0 0 0 275398.5573 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294320.7948 0 0 0 187567.6871 0 0 0 0 0 0 0 0 1119299.058 1193282.388 1282427.554 1688692.226 412.2835_177.3 - - - - - 412.2835 177.3 4 412.2913_223.1 0 1059337.501 563439.9622 350927.9345 0 113460.8536 0 0 0 0 0 53830.65296 0 0 0 0 0 0 0 0 0 0 0 0 83838.78561 140114.2401 0 0 0 0 0 0 0 59420.79908 0 278104.155 0 0 0 0 0 0 0 0 78094.56479 86444.44775 317125.877 137067.4239 349132.5911 545799.0803 410158.5844 692671.4855 132291.1803 132997.6262 0 0 278821.7101 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175994.0052 133930.7817 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179098.1658 139344.7739 200789.2638 0 240183.1554 407248.11 0 639747.0768 131460.0614 130946.2503 0 0 0 0 0 0 0 65927.08663 0 0 0 0 0 0 0 0 0 0 148632.4378 143828.8553 0 0 1054339.63 0 0 0 126782.0331 0 0 0 108481.9304 0 0 0 0 0 0 0 137616.4631 139648.8024 0 223846.8075 293959.2617 488244.793 326550.2903 714390.5134 62495.04724 48242.74591 0 0 0 0 0 0 0 0 357441.6629 0 0 0 0 0 0 0 0 61414.75042 42408.09649 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 91302.28419 83789.62798 326459.0058 344146.6859 428619.7343 0 412.2913_223.1 C08156 Testosterone cypionate M_[-0] Unique NA 412.2913 223.1 2 412.3409_230.3 0 0 0 0 14729.8954 36110.06535 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24592.38096 24940.44208 0 0 0 0 0 0 0 0 896048.063 0 36443.56502 5309122.564 0 0 0 713358.39 0 267841.8603 76413.6197 87953.35833 0 0 0 0 0 0 0 0 5011261.696 148759.3878 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23626.57181 0 0 0 0 0 355590.1428 0 253720.2189 124187.4583 162366.0806 0 0 0 0 33721.79755 40622.1676 252366.2065 0 0 127813.1496 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34134.49573 0 818442.6791 177341.7681 0 0 0 0 0 0 0 0 0 0 0 0 0 167890.2961 0 0 0 0 0 0 0 0 0 338180.7086 0 0 0 0 0 0 0 0 0 0 1783495.733 0 0 0 0 0 0 0 0 54495.37779 0 0 0 0 0 0 0 412.3409_230.3 - - - - - 412.3409 230.3 4 412.4614_20 0 0 0 0 0 1156397.986 0 0 1770293.442 0 0 0 0 0 0 882201.6228 0 0 694632.9714 716876.0889 0 0 0 0 0 0 0 0 1236564.341 0 0 0 1302886.819 0 0 121913.6671 0 1856519.05 445669.4192 527347.8555 411935.6478 0 0 0 0 0 0 0 0 0 0 0 866391.317 957301.9071 806542.2682 39119.10913 482097.7344 451560.4767 0 20251.30704 82796.59592 312451.0536 208389.0111 0 125311.1455 49487.20794 1212708.264 682307.8602 70670.73025 386269.5122 335677.1982 603011.9457 345861.9848 37797.44375 309283.4391 490501.2388 119276.8051 35039.2088 63546.40338 24634.23376 51929.05555 364124.803 264281.0802 581942.7932 33790.76144 755522.4038 46643.4629 283422.5146 48938.60725 1725193.234 158856.7551 843252.2857 391150.8024 487746.7449 0 0 66208.7067 162295.8353 0 0 371741.6947 418437.1172 650833.3853 122069.5792 612966.4604 125646.0598 1253922.56 125270.2125 463061.7199 0 169528.5598 122538.0631 1116437.691 114996.8864 694456.9066 130175.9151 132352.7496 113758.2817 125264.407 119277.8596 123722.146 131992.8046 296149.1978 115727.1255 348744.8414 820268.6779 358166.7688 149953.7086 127475.6963 126516.1373 376823.3311 221394.7216 355544.4203 122035.7555 389814.9238 338671.1762 366001.1266 220908.821 118788.1728 462544.015 295204.4052 2142661.443 103673.5102 111887.3752 0 0 0 0 17438.42809 285914.7549 1566894.769 318945.8825 18645.03812 898481.6371 0 0 47442.55342 849186.399 67903.04645 181899.9247 43008.34802 748903.0882 1205447.217 0 0 12566.824 31574.94997 28714.15917 227786.7082 0 0 0 281611.9725 0 0 0 0 0 0 1057246.372 860631.8001 328196.356 27223.74859 877487.7211 109503.3228 25482.69841 0 0 0 0 0 412.4614_20 - - - - - 412.4614 20 4 412.7171_30.7 3326860.704 3174091.621 4997492.771 4854812.339 1860909.802 1523548.618 873508.3034 903469.4656 1513751.396 2473437.985 2311218.778 1695540.275 1773155.662 1488169.312 88520.2861 3018057.818 1849226.786 1510918.948 1748223.655 3623475.653 3506349.609 1731179.974 3490078.338 1936229.392 142250.1082 571680.4903 0 2853657.77 2465950.756 2392479.941 1534533.543 517295.581 1596844.493 1018396.298 1657610.206 0 2897566.015 3765718.525 1938349.831 1064515.723 2625723.58 2139509.921 2354688.627 2324367.285 4051698.292 1510970.998 5394470.655 4780998.88 5509675.277 3174788.305 5650354.549 5714594.761 484668.0323 1593659.833 319881.6618 1694546.237 1793068.668 1615196.663 1603849.455 3358257.128 1487821.269 2096274.593 3098066.506 2406145.851 606004.6643 2300791.207 663520.5041 2504482.29 1181248.38 387635.9252 1491072.542 633535.55 1503145.63 1191450.629 1374594.563 1438927.259 2054074.583 428422.056 1334916.534 1743637.5 2093886.39 2950523.113 536367.6176 2796347.15 678966.0162 1810588.757 1925969.555 3934478.239 2508983.292 3050966.55 745490.3446 2414243.491 3950256.83 1429920.477 4237452.443 3963003.584 4445388.576 2687715.711 5053951.314 4770432.299 550591.2815 462184.3134 1516844.144 1308417.71 637500.9723 1916289.185 4111019.769 2631625.645 184630.9404 1324774.705 3182302.581 3176021.429 1389739.292 1273357.321 1733441.812 2007968.595 574488.4897 2041124.374 1083838.785 550048.1716 1328786.194 823213.455 1857030.977 3313894.981 1233369.83 1827904.194 866009.2488 2238398.43 3382692.255 1233754.253 3072429.361 905455.8649 1741509.489 2714385.089 1286825.18 1606392.462 1284160.291 1726956.528 2603995.58 3422692.038 1249294.721 778372.9902 5574558.661 5301543.869 4496653.13 4331460.501 4932340.452 5611907.017 1318076.788 2383173.993 1612544.949 1399755.308 1427254.143 3229561.477 2093462.665 1686139.59 1262133.674 1657585.847 410984.4838 1326218.023 3220628.498 2645696.136 779597.6078 1499666.418 564463.4773 927383.6969 1802350.416 1352501.877 1656355.496 1690839.067 3612569.184 411045.2141 2245345.051 385402.7771 1181431.712 1483943.64 1359169.841 1399210.985 4273229.879 2005437.452 978870.6303 3143297.443 3000325.918 1570870.459 2074924.925 1119706.473 409904.084 5807877.36 5198490.293 2834291.12 1781669.495 412.7171_30.7 C15704 Tubulysin D M-2H Unique NA 412.7171 30.7 4 412.7272_35.6 10429097.6 0 0 0 8687840.314 8815267.662 2331550.972 5019321.943 12178323.02 4116407.289 6258962.002 2158270.533 9077886.898 4308083.903 5712599.229 7478145.992 5902326.348 2781671.835 10482730.17 717530.7552 8948282.439 9376465.63 2445098.065 4860438.356 10594549.86 10571027.98 6477197.088 8445107.299 2597013.601 2200832.144 4084259.44 4441060.041 9623466.17 8649569.931 5994663.745 11283037.18 760241.404 2049493.924 2197381.238 5170869.594 4740302.46 7297751.711 7639670.685 6603532.147 8494607.415 8605536.456 0 0 0 0 0 0 3910937.649 4163401.729 8430342.539 3967574.184 3835445.598 5068258.915 5116565.713 4734964.944 2668815.267 4491301.114 11581156.33 9270089.227 4523926.349 3051681.456 3867053.674 4600639.37 13030200.91 5872053.201 4741810.318 6601131.902 3471023.049 3354807.736 9227745.414 15523661.59 6720079.973 3185972.983 3183588.735 8592243.49 3338426.315 2510558.782 6421034.153 7446817.93 6737827.065 6650458.696 5953997.665 6708206.493 3859827.161 4259628.984 2783475.758 9001174.686 10877839.52 10706587.42 0 0 0 0 0 0 3397946.62 3359233.566 5548331.215 8775069.581 7616126.177 3986468.326 4947836.714 4955761.424 6181732.878 9675103.754 11691095.54 2829691.532 7585965.62 5932485.102 4070056.209 4968822.115 4447816.109 6395012.856 5117982.389 4446745.764 3117628.332 3064196.416 4730237.554 3812673.649 8640893.325 17572106.01 4138111.13 12224826.88 12651681.15 10625456.56 5024171.147 4695192.942 8168357.414 2412065.068 10434983.51 3573940.04 4481808.738 3884723.733 4457686.556 4536123.877 7235824.342 7445758.818 0 0 0 0 0 0 2546602.622 2592028.888 5870773.789 2019059.038 5629562.083 2391184.876 5181858.56 7040296.731 3470223.296 2977542.215 4737090.769 8238045.127 5358567.314 11082365.12 3621708.414 7181901.236 4871144.462 9967466.957 3697464.539 2420710.192 2280987.824 6242534.399 10367650.24 5658068.241 3377912.986 10296534.24 5932869.373 4908143.023 8739158.434 5918467.942 5130864.493 6720003.592 5642656 6088413.036 5943067.56 14871058.01 6405473.739 8150311.288 8108703.56 0 0 0 15855616.67 412.7272_35.6 C12662 Leucomycin A3;Josamycin M-2H Unique InChIKey=XJSFLOJWULLJQS-NGVXBBESSA-N 412.7272 35.6 4 412.7587_66.1 730900.8386 3516359.261 312305.6791 0 0 0 2189235.544 2197927.244 368908.1699 432390.0887 2319724.609 303996.5439 351882.5339 1871049.038 341552.5064 7130314.507 344433.6919 363299.7674 232063.6413 406561.7655 339783.4401 3895164.681 1462190.252 0 291476.8423 206985.2972 2453686.381 354173.2077 350352.2758 0 326829.6641 321089.2886 3170184.496 2765676.778 2429950.098 0 1128119.069 338791.8472 291977.9132 281224.2479 2801493.189 273187.9242 308282.7478 321557.254 128997.0122 182411.0539 0 0 1237212.128 4637664.583 0 0 104680.7045 1087217.107 4337374.521 988906.6243 1211743.188 171575.8161 222353.8383 1256321.355 158653.6328 1197981.573 4002643.334 0 105565.1833 847964.9491 2033672.418 1210778.565 85700.50149 2134600.697 2176384.86 1639516.519 80068.34868 60865.26208 4528795.713 150787.2166 124137.6107 1004252.667 1576495.457 4382101.76 132072.5925 130577.1738 90245.01128 1868832.265 1571237.43 0 2304258.898 1840858.203 115144.6554 84753.60801 728441.809 43058.81623 0 0 0 0 624470.2275 3547820.415 0 0 2026854.109 2600981.21 2117744.123 257204.0444 3467152.999 1791582.132 212863.2951 259619.4624 2701054.222 0 517715.5919 206190.2629 165910.4007 129320.4426 307579.9469 3830998.818 224158.5648 2798079.237 154324.7042 145721.2879 897524.2842 977189.4092 3627583.055 1519858.839 0 0 1528234.578 0 164562.7781 120918.6291 0 0 85425.08503 249216.672 177872.3801 3490609.308 1821665.258 191461.8094 185125.2059 259313.5603 29818.95664 0 952149.9572 0 1285132.525 2316264.376 0 0 584996.0287 2003747.382 606939.6193 677494.3447 650127.1412 687952.8338 3590237.659 603327.7736 4016892.65 562358.1221 4493432.857 645142.026 728062.1881 520359.8543 391163.6499 489174.4139 459670.1599 601172.689 599875.2299 1642373.789 607143.6727 382320.8898 269653.3462 502710.4025 2321597.15 0 271759.3377 418424.3182 0 357587.0106 616399.5491 457629.6257 327312.6303 405552.2545 421334.8346 0 504121.0763 386288.4096 376764.3583 0 766374.8037 6561284.144 300964.6919 412.7587_66.1 - - - - - 412.7587 66.1 4 412.7983_29.4 0 2331159.155 332602.4311 769911.8416 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 924913.6804 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0 129135.5004 113452.3276 240284.1427 412.9798_156.7 - - - - - 412.9798 156.7 4 412.9807_28.5 0 2756042.191 1162066.564 1313615.14 0 0 201401.9545 0 12287.74255 0 844991.6303 141379.3619 0 693887.6782 814899.4643 267767.5459 697735.223 0 0 230202.7621 304854.4632 0 25242.45363 737646.2941 0 0 146810.7385 0 0 0 42101.71247 0 0 0 0 196872.6109 0 172626.7183 0 209662.9188 130945.2502 204355.7769 84762.24753 0 0 0 3623703.96 1574568.406 2155715.684 914821.2562 1390757.766 806021.5117 39959.48707 26858.49792 442604.0477 41744.08142 880641.6664 35521.27448 39861.04114 381061.8416 45804.3361 42699.68189 284771.4797 84832.67897 97663.69819 71783.82195 535844.913 74718.11583 48259.66609 25281.50115 326590.7532 47324.08064 232932.1327 345849.3841 92933.6388 767846.3669 141901.0644 65898.01196 126086.4119 285536.2394 33293.78981 64791.13524 793628.4954 254211.8144 60070.38515 643646.6996 110138.1709 63416.61591 74605.00774 174600.4742 106160.3036 56531.91718 67093.79258 94982.61749 3867475.421 2408759.455 2106376.84 1020216.59 1294792.307 796384.6718 160534.7987 80931.90375 165818.4827 62752.28765 811964.9396 50162.85264 233885.2438 48418.80293 151382.8323 0 340509.6077 416017.2858 261698.2708 411520.6393 211421.4496 106782.5358 50812.01163 879649.2574 59281.36654 61190.87042 53096.72578 44614.71318 407202.1046 185522.4471 128087.4727 439401.9274 65250.3744 297995.1186 169240.5813 426312.5134 1031372.315 70350.97389 363992.3464 664892.4556 398207.9074 61588.23166 64990.89163 127895.1209 411734.916 67304.98972 185635.0102 66278.81221 4688447.676 1294055.449 1122095.222 820429.4406 2421114.179 416947.6037 123366.2565 513646.4996 120675.653 119769.215 122397.8854 126108.1292 122276.0699 226752.6966 200933.977 132315.3843 338798.2863 242792.549 158785.0167 239416.1697 269575.9484 359116.4444 228591.8226 164661.6885 654908.106 127320.5414 122913.0375 404041.7302 327449.3535 142895.6904 168220.5859 115946.1791 181776.962 433722.4503 159206.654 148639.0626 215603.0982 184361.7461 436927.7958 369020.4083 133296.0601 659530.1199 176719.7758 344619.5875 178060.1558 4335615.161 1391151.563 463503.6578 267917.7 412.9807_28.5 - - - - - 412.9807 28.5 4 413.117_73 0 14996495.03 30314177.99 30512216.48 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 37533812.74 36032346.44 19281007.04 14872283.89 38030406.19 38552748.25 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 1300317.932 0 0 0 0 0 0 0 0 0 0 0 0 0 34236303.41 34538865.68 12910678.02 14086432.37 36876038.72 36209168.67 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 34738774.62 34754767.28 14152578.04 14464781.47 34255783.38 34309201.64 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 1848535.674 0 0 0 0 0 0 0 0 39604398.41 39562045.58 16977851 1981007.404 413.117_73 C07250 Nafcillin M-H Unique InChIKey=GPXLMGHLHQJAGZ-JTDSTZFVSA-N 413.117 73 2 413.1537_43.7 0 0 0 0 0 0 0 0 0 11995406.73 0 0 0 0 0 0 0 0 0 12733494.85 0 0 0 400244.5717 0 0 8225075.139 0 0 0 0 0 0 0 0 0 308063.472 0 0 0 584917.8075 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1795865.193 0 0 0 1456451.385 2050316.461 1672502.704 0 1316285.456 0 1799948.604 1885115.994 0 0 0 0 0 2160583.712 1113264.577 770078.2906 0 0 1636128.26 0 0 0 1421763.295 0 0 2548296.631 0 1363891.109 1818616.074 0 0 0 0 0 0 0 0 0 0 0 0 840530.9825 0 735734.228 728076.6895 818143.1796 0 0 28448630.83 0 0 721524.4141 0 619361.9019 0 0 0 764114.2041 0 0 0 684167.0967 0 647873.2837 574101.9534 0 0 895479.9889 0 1034571.505 623812.4535 791596.3695 752606.8255 0 697532.7347 0 655279.5041 0 1014920.617 0 0 0 0 0 0 0 0 0 0 614361.2549 0 0 0 0 3459640.328 0 108642.8405 0 0 0 16739871.46 0 0 0 0 0 0 0 510769.4403 0 8945346.175 182238.2854 0 0 0 402737.0615 1212663.354 0 0 1751121.404 0 0 0 352969.7304 0 0 0 0 0 0 413.1537_43.7 C06958 Diltiazem M-H Unique InChIKey=HSUGRBWQSSZJOP-RTWAWAEBSA-N 413.1537 43.7 3 413.1756_187.3 0 0 232023.8893 0 112130.422 176749.8982 161430.4382 311125.6382 114159.0185 171820.9493 257995.8993 259745.9549 359988.7806 385685.3795 204851.2233 328616.6638 200304.9479 352422.6563 250215.8191 301281.5394 428093.2889 158159.3619 202364.8411 264100.1823 167451.9272 179224.3307 219762.4033 207980.3262 183558.6419 152859.1201 290038.6194 232895.0761 217422.5467 285106.2563 364348.9828 213607.192 216051.7504 383090.3123 255415.6269 213528.6657 204640.9662 223588.2851 186931.0058 281236.8437 147603.8318 150425.3733 234764.6284 0 500708.2235 182299.9741 415901.7388 618127.9855 234892.1158 231992.9619 148772.8244 179509.7218 163686.5998 189465.3574 183044.4406 199235.2125 195741.8055 0 0 201169.7744 199415.6152 200363.3403 209736.9451 188025.314 216572.9347 220092.0088 211490.1265 216992.8964 254949.8113 245383.5815 205877.1104 238840.6851 156576.095 237471.2871 204238.8196 158858.0175 195259.265 216714.7146 199292.1689 208411.0589 204755.8272 233599.4745 176378.0979 214926.5771 197112.4257 254334.5356 237076.9924 251363.0252 238495.5244 242898.0337 624070.762 584563.5576 0 0 299161.5886 303627.8883 170269.7264 218009.2837 71520.60449 217435.3185 339555.9854 213840.0641 215631.5796 268169.5925 202869.8881 145103.4773 155921.6588 98357.19873 167265.9751 180266.8188 199398.9929 0 218075.1834 195593.816 208572.3389 163701.0134 262965.6411 268849.8475 268787.1365 227296.8913 249273.3819 175744.1855 212430.1292 271971.0491 261354.2869 249132.0164 224539.201 229124.0139 383251.2137 317139.4548 347985.8339 305470.9544 338619.0403 419817.5813 566287.1283 358779.5687 192009.1906 218311.1469 319903.7882 350038.8224 117911.8749 225413.7528 99226.33755 372767.8384 111925.7239 161377.9762 213465.3904 193462.3454 0 244127.2089 266515.1678 175892.3604 279497.8326 167169.51 198593.2692 191261.6186 252649.0771 257663.5544 262984.8235 249579.4803 294673.9464 264004.85 235294.6301 243725.8044 229303.7937 294416.4205 277502.5667 275988.2023 323483.8176 305649.0288 268178.4492 447336.9845 249748.5516 233233.3031 714006.1826 260416.2825 223467.4728 247143.6211 252123.9482 313447.0253 181676.0564 188157.8715 165292.37 236860.4996 0 275231.3001 114363.8224 413.1756_187.3 C02008;C03519;C05620;C09933;C09986;C15291;C17012;C20126 Aspulvinone H;N-Acetyl-L-phenylalanine;N-Acetyl-D-phenylalanine;Cantleyine;Rhexifoline;6alpha-Hydroxycortisol;6alpha11beta1721-Tetrahydroxypregn-4-ene-320-dione;Nigakilactone A;Quassin;Methylone;2-(Methylamino)-1-(13-benzodioxol-5-yl)-1-propanone M-H2O-H;2M-H;2M-H;2M-H;2M-H;M+Cl;M+Cl;2M-H Multiple InChIKey=VBTAKMZSMFMLGT-UHFFFAOYSA-N;InChIKey=CBQJSKKFNMDLON-JTQLQIEISA-N;NA;NA;NA;NA;NA;NA 413.1756 187.3 4;4;4;4;4;4;4;4 413.1946_185.4 2028863.167 1463272.668 803282.4585 803066.8361 791618.709 843925.6412 2411284.727 3100537.634 3255650.485 2548273.694 3473623.728 2144438.093 3814079.256 2659911.595 2211456.822 3304290.085 2194773.776 2536690.94 3548765.183 2566703.39 4177234.46 1934045.346 3514491.289 3230644.634 838090.045 823911.7223 3102197.817 5186346.468 2260380.999 1784321.96 4311517.093 3586685.831 2857494.181 3606270.914 3736397.835 2069225.274 2657835.272 4079556.414 2813751.947 2255376.37 1485448.94 1998176.267 1026878.958 1808262.615 662024.3864 668479.4865 968710.599 0 1102090.025 2670869.806 0 703019.1141 522787.826 561072.5444 3983917.678 4109098.948 2410689.581 1880504.29 1832551.348 2526774.368 2443824.004 1624991.455 1815524.176 2681553.943 2422051.976 3413422.578 2669664.015 4980298.798 2726261.69 2582860.087 3874432.326 2185930.742 772442.6371 799059.724 1923876.151 3086420.292 1723346.392 4535356.305 3013454.336 2718923.371 3477104.699 3110612.745 1903740.193 2438345.737 1716209.32 3578522.111 1983626.819 3085832.553 2775894.909 2102198.55 1965719.722 2687389.232 552308.664 503792.4016 1059655.492 798384.4134 4113387.843 3857929.719 1443495.185 1304084.973 375733.422 425041.4022 2873590.941 3497786.635 4306729.753 4215147.19 3026578.145 2385598.528 1448790.148 3038758.563 2300964.693 1808295.488 1693471.441 1515543.011 3296550.717 4075092.406 2347525.502 1804389.815 2930505.424 2046484.623 599182.9677 620923.1803 3885746.94 3340892.848 2578408.572 2177577.755 4200119.909 2149064.068 2261577.941 2004310.641 1850569.615 4145405.895 2094864.893 2068677.311 1840760.823 2530011.005 2840141.904 2236110.042 3017013.343 2283729.206 262131.6047 216026.003 2100127.991 0 4000230.037 3753452.658 2332013.253 2625733.405 964558.0429 1048631.7 3649543.924 2486087.098 3502317.17 3015062.552 1584443.089 2496039.8 1674300.663 1395439.236 4480976.76 2459230.808 3550260.384 1773182.603 1437173.652 3500868.402 1714150.274 4689889.413 2200745.744 1130954.42 1193677.3 961603.7588 1770835.085 2283937.627 2060093.496 1305688.852 2127809.218 1796280.439 1610706.194 1910585.672 1874534.773 3089985.252 2657748.416 2094637.91 1870239.881 2469073.895 3853950.214 559298.7525 574149.7169 0 3644702.167 4854160.897 4125134.674 413.1946_185.4 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 413.1946 185.4 2;2;2;2 413.198_38.5 16429387.56 23304096.63 20025688.13 20531940.91 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 18310171.19 18885424.33 25690671.29 17582277.18 23494007 24487248.35 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 20702081.33 21720613.71 16583147.7 17713647.05 19476384.04 19714662.3 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 18726009.55 18820500.05 17517062.45 19804747.16 19892075.09 20458356.24 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 20039281.8 18586407.96 20483928.39 21313803.66 413.198_38.5 C09111;C10622;C10657;C15418;C16453;C17064 Inflexin;3beta11beta-Diacetoxy-1alpha-hydroxykaura-16-ene-615-dione;Grandisin;Magnosalicin;5-(alpha-Phenylethyl)semioxamazide;5-(alpha-Methylbenzyl)semioxamazide;4-(N-Nitrosomethylamino)-1-(3-pyridyl)-1-butanone;NNK;Schizandrin M-H2O-H;M-H2O-H;M-H2O-H;2M-H;2M-H;M-H2O-H Multiple NA;NA;NA;NA;InChIKey=FLAQQSHRLBFIEZ-UHFFFAOYSA-N;NA 413.198 38.5 4;4;4;4;4;4 413.22_175.5 0 0 0 0 0 0 0 857793.1869 157959.8924 0 132004.8612 160761.2496 0 124360.3312 135133.0258 204126.0043 0 215490.4563 147584.2249 172597.4617 0 234417.1392 165322.2159 254171.3269 0 0 157899.3627 181368.9592 197144.3807 270354.5275 145340.7764 137694.919 141675.809 145800.8552 258986.6242 240672.4063 262202.9285 139487.4478 172189.4171 171790.1335 162404.047 237029.4739 470463.6071 167799.6861 0 0 0 0 0 0 0 0 0 0 128935.0435 127023.1013 119654.911 128364.2031 204209.3927 182609.6215 61331.18012 104801.0523 58289.07766 161703.3614 414588.9187 89651.87537 142093.5808 108454.5609 120352.3164 96533.43955 612020.8489 174831.7178 0 0 505400.5774 89057.99362 79222.59793 514667.0798 88545.24326 582325.4635 133338.8552 207848.2977 557728.3743 219349.8075 62552.04522 320153.9322 151240.9823 348380.5151 175716.0499 337958.0527 181713.931 283772.0225 0 0 0 0 0 0 0 0 0 0 255079.4432 280861.6222 292110.0938 195674.0694 172813.5612 442864.2883 539438.7768 200120.0062 142623.349 98970.3992 307055.7127 272801.307 42777.93506 147929.4653 118847.353 130815.6061 139247.2218 142346.8075 0 0 183409.1627 141881.5215 147259.9641 184553.6192 172198.9815 109526.55 179312.4804 169454.4519 207347.9894 190707.5383 304486.0038 217190.547 350750.0471 165326.4412 810225.9165 92803.7166 258246.3271 161271.1435 0 0 0 0 115413.5969 0 0 0 111935.3415 112857.6538 193697.9599 196478.6143 0 136804.2852 163803.9073 151532.6355 379673.3905 277685.6667 90770.57498 90161.75206 87819.25645 76420.26775 78209.21462 133321.2048 413265.9718 103022.4806 139716.8714 0 0 123646.2057 129058.6374 105266.7334 96052.68874 419803.6567 60385.10664 376844.3207 90627.34626 165870.4354 704575.4332 500119.0598 111087.2661 391888.9846 569043.947 275265.7065 80456.89685 0 0 0 0 0 110508.9045 413.22_175.5 C10341 Lasiocarpine;7-Angelyl-9-lasiocarpylheliotridine M_[+2] Unique NA 413.22 175.5 2 413.2291_213.7 0 1308559.645 995311.5672 1166852.669 0 658462.6271 0 285019.5108 1087163.619 0 299177.4965 319625.8407 657147.6752 383583.9445 384423.2784 248524.444 252188.1303 439714.5495 753087.4568 721224.4142 0 0 719387.656 514514.7787 280278.8162 537330.4403 359429.6308 611911.7129 467971.2708 305532.8955 336970.8174 362448.4319 522064.8785 435227.9577 417251.427 289504.6212 509693.9616 478580.4349 360128.5147 487988.1652 362268.5266 424765.7073 535436.317 486065.2248 447863.885 473328.5721 1515093.953 1328080.184 1505909.354 1120209.521 1337907.144 1072424.297 0 0 0 0 455969.3375 476239.1503 456950.6975 460694.0298 511353.9096 447677.839 189749.337 838227.4055 425854.8747 677585.0743 717093.8009 380335.8844 246132.7126 304520.6722 286064.6137 502981.1254 1094920.573 800333.2307 400266.2507 503023.3382 148933.0606 387964.5374 736453.4224 440566.9032 344828.302 298079.9079 366708.4804 279838.402 894201.9101 560265.2729 729918.4643 353285.1629 481320.3837 482755.2696 394247.9631 554228.4955 553546.1136 648553.8405 1453866.019 1275303.836 916475.7837 869201.4242 816185.1139 766097.3696 0 86848.44542 309363.068 230193.7633 517195.5365 601601.2331 428845.9533 892940.1307 543383.2509 429558.385 503238.091 718519.8248 426860.1987 666833.0417 259937.4977 543563.5648 271014.1412 962804.0879 521775.1256 721975.3294 385912.642 810108.536 360151.3508 492185.2335 516872.8898 405451.5696 552002.6382 510410.7471 525656.0942 625978.903 731297.5573 538004.5261 773408.5222 1084429.639 799251.3383 414502.943 437426.5924 751587.8566 493829.159 351464.4417 676956.5154 948339.0779 1112157.695 916260.4706 1307022.909 1023279.077 632121.0743 608450.2568 0 0 291762.7321 145356.3612 492087.0882 523961.6472 373473.4411 838399.7763 259214.5458 953193.1332 471414.0207 670350.8705 790244.0847 784349.6648 449619.685 591430.5166 519732.8847 542681.3397 293671.7039 681456.1553 387119.2685 584401.4715 534244.0308 606852.8286 348474.1409 521412.6211 449420.0516 629963.7339 1025705.724 278456.9674 314400.3655 704909.2894 665291.6258 556137.6418 593037.3308 736708.0382 943297.9229 991920.0275 839041.2746 1140889.142 732044.6308 1374094.167 0 413.2291_213.7 - - - - - 413.2291 213.7 4 413.2648_133.9 0 789288.7363 581338.0937 552544.9507 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26877.886 0 0 0 0 0 0 0 0 0 0 510866.7019 498021.7861 715171.2203 563599.2577 564238.5372 402647.2504 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 551673.3465 594918.7779 599521.1336 560629.9853 548941.0355 453690.4369 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 613348.3721 554268.7668 544609.8809 620868.6986 708355.6052 702901.1514 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 396355.785 736925.1267 459392.8124 658350.1858 413.2648_133.9 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+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H 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 413.2648 133.9 2;2;2;2;2;2;2;2;2;2;2 413.2881_236.8 94853501.96 9525525.428 21414465.67 19872459.53 433885.4331 465117.9678 868742.3136 872552.5072 1751539.262 788057.8667 1044771.185 815054.8355 1033189.968 703536.0918 879584.3167 832781.2043 792030.867 850074.2202 837497.6083 1104993.074 1105033.377 748051.1327 905537.4077 2391804.826 482971.0305 494698.095 973497.3999 882162.0881 711481.2943 1001773.678 900714.6606 944794.3534 1090903.518 1272007.328 1076731.162 733952.5982 942954.1997 1131291.531 988259.531 1056805.308 1189850.239 1014401.566 744631.1961 1049365.085 454475.4826 417712.3113 18618297.09 17453953.62 7236472.136 10880959.97 48025202.8 49160973.42 0 0 356677.3314 109679.9595 1852019.521 425237.9592 99793.95477 293982.518 160264.7657 724039.5677 5988550.663 485243.2444 257847.3898 0 117703.8612 3475676.957 0 13431.16639 287588.7486 0 0 0 259007.5598 533969.4336 217423.9742 1196286.115 0 53458.45734 169619.6464 0 0 332187.9523 0 0 0 1320834.69 119392.3031 0 473049.2588 158903.3644 0 0 45712363.19 48055438.84 9946549.357 9961613.157 46104963.49 45227162.61 0 0 82549.04485 2510020.943 770261.3259 0 2473453.79 139806.3603 0 250995.7992 0 178640.6899 0 0 442491.2903 1312776.168 52136.51947 0 238956.115 316129.7297 0 0 690529.2695 469009.607 2153381.84 14395.76899 313392.0476 924805.5773 4986501.547 878295.5667 0 1133040.831 34957.19103 0 1108847.66 316082.0745 0 428845.5562 907621.27 522386.9391 0 0 50303565.61 47582680.2 9445716.921 6423923.774 27689695.38 28555790.6 0 0 46476.41805 0 1135050.866 0 194267.3701 0 0 0 48585.91862 0 0 0 0 622918.3809 0 166062.5433 0 0 0 0 0 1558506.174 460156.2395 0 294133.6037 42566.92612 0 2810040.213 682040.8402 0 972504.161 149627.9564 0 914068.3283 62918.24133 0 0 37092521.54 34213131.63 8124370.201 73520510.28 413.2881_236.8 - - - - - 413.2881 236.8 4 413.8551_144.4 0 0 0 0 0 0 328848.6724 0 0 165818.4338 82872.06438 0 0 225462.6752 0 187682.6979 120838.0249 55920.11614 142729.8028 371387.4903 0 221717.747 84272.49371 0 0 0 221771.3197 296246.8576 0 0 176977.1584 0 86722.55057 234245.4187 177875.0628 0 131209.4296 54081.71368 66207.78875 75361.57262 344730.1257 55646.82937 51738.53761 47990.30247 0 0 0 0 0 0 0 0 84899.82185 130381.052 183116.3568 171292.0364 55723.26706 49344.89059 48683.05137 94218.06861 110904.9639 135287.6513 73101.10558 0 311590.8988 147888.3848 25698.46022 210460.8345 323237.6481 54735.758 195401.92 57802.72794 105169.2696 123142.6345 273343.8495 83859.2625 343784.1363 290301.5224 61456.56673 76400.90736 0 114772.6617 249522.7953 0 272403.8647 0 36810.83835 0 97697.09932 236414.2157 224513.2671 83856.31526 0 0 0 0 0 0 0 0 176426.8196 168798.5295 112141.8421 0 152787.0952 171194.5833 0 0 295825.2944 0 5631.896182 168734.6104 106922.9984 125622.6882 243955.2356 181991.4352 0 0 0 342205.0054 0 156216.2036 0 0 0 0 0 0 0 0 0 32411.57103 0 0 0 179010.9781 291662.638 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 413.8551_144.4 C19211 1-Amino-24-dibromoanthraquinone M+Cl Unique NA 413.8551 144.4 4 413.9668_68.8 724049.9913 0 128827.9761 136377.3276 147035.9202 147777.6109 645221.6779 313878.5946 452457.958 352924.5147 357807.713 251922.1386 270494.1052 266090.9188 328467.9873 285765.789 292202.2031 264770.886 352163.9607 362838.2059 311378.198 387678.0205 648873.9426 450827.6834 152745.4935 149740.6028 782899.6142 0 268743.4262 356396.5743 320329.8586 305084.6637 316816.4603 0 211870.8424 346397.7974 424810.3144 427429.1086 349164.6889 553166.9489 563250.4102 515426.6131 548518.1377 489922.1666 351722.8795 343121.9969 169089.5786 124970.6227 421607.5593 150015.1634 0 106071.9947 111368.8676 110249.4348 385528.5693 420601.986 359991.9115 308176.2869 248848.1879 484825.9579 475672.7509 350978.9015 440547.6022 346072.927 354993.4928 367248.7866 377259.0928 402296.4903 380466.7865 437220.5268 479182.8781 460324.8596 114240.4559 110446.8738 517017.6847 534865.8567 431841.3112 463826.4158 465970.3882 451386.2335 539738.1595 484413.9381 411123.0813 521304.405 395520.5091 573953.2525 792339.0619 646960.3483 453070.4334 436206.3948 359263.0711 345227.4599 51543.03888 72159.94739 137587.5314 140595.3373 215974.7611 498445.4854 318304.0772 256274.7661 268659.0021 277499.9881 401063.1844 330731.7778 309478.2861 231745.173 219420.3034 222006.9782 241243.7823 255918.2149 222799.9425 331740.2983 310241.2138 277478.7859 261553.067 350094.7352 317641.1535 272211.4395 219790.6361 245112.8401 266812.2858 266568.4599 252173.1903 213779.7974 197946.6616 365702.7737 366654.4015 375499.9814 295827.5689 376474.5783 321719.4068 348724.0096 362755.3072 327993.5068 998133.4679 505972.6385 661551.59 822042.0434 610049.5509 527301.3982 185504.8263 169360.1941 329127.474 327945.8017 540234.4191 293460.2011 231069.5001 291922.9259 193539.3978 201282.897 376259.4423 350828.7993 325255.9427 270493.0066 307437.2961 265242.1126 260856.4007 234579.6167 196264.662 219618.9274 809590.1489 472845.3671 475240.684 489235.3326 455074.0258 326616.4923 330531.5308 207503.402 207571.2361 281087.0252 313234.7306 305921.7398 377031.2038 543867.3608 275496.3657 381530.27 265254.6083 678586.1593 823900.7615 597866.2709 413866.6018 404046.4273 417120.5554 454542.0637 418268.9747 125272.7176 122196.3821 275408.8954 254794.4728 264392.6989 815337.8978 413.9668_68.8 - - - - - 413.9668 68.8 4 413.9779_20 0 0 0 0 0 0 3268.432609 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 119767.3488 957629.9833 0 0 85300.85468 0 0 439435.8392 0 0 0 0 0 0 0 0 0 573852.1345 4717.974839 436203.4647 0 0 0 0 0 0 0 0 0 0 0 0 0 261826.5384 0 116826.9407 0 703170.9665 140652.326 178188.8191 507039.2608 0 122410.3613 142978.5451 129154.418 181883.6374 379667.6323 154019.8094 1023461.812 143194.3093 0 0 1290269.786 121730.1525 128220.9622 305992.737 187635.6357 208673.5917 119233.453 188903.583 108399.2006 136348.8396 163202.1532 0 544624.2723 483779.7332 123691.8177 1985510.398 139844.4472 127790.7658 0 0 0 0 0 1710272.207 0 0 61757.07353 65526.64947 85143.95286 443054.965 478236.3661 743130.8879 72028.44101 78136.52027 66493.16007 0 0 0 0 64276.97066 61198.12208 101242.5392 74697.8842 70669.37203 0 0 79714.60036 83033.23034 68392.9488 96661.30666 118850.8944 1011692.75 77502.79579 85403.35064 0 356964.9032 0 0 111494.9826 98393.08686 575367.9114 99077.12158 95661.56361 87589.30774 378242.2139 75501.00188 0 0 689136.4551 0 485008.8637 1142516.365 0 0 138726.6636 136037.3904 132648.2239 135631.2514 131834.8088 2522387.562 136659.96 200203.3732 256369.9528 154210.5473 131851.676 153995.8224 156592.4209 143882.9043 762617.7682 378698.3387 476962.7516 150993.6535 412187.4656 110752.5367 0 818751.7505 0 186999.2124 115384.9472 187328.2172 1336174.738 551410.7034 154878.2224 127551.6816 172148.1322 389714.3143 337598.8908 165086.658 127302.2747 166670.657 144235.4095 433057.666 0 0 0 204508.1055 139416.8914 413.9779_20 C19028;C19699 Dialifor;Dichloroarcyriaflavin A;Rebeccamycin aglycon M+Na-2H;M+Na-2H Multiple NA;NA 413.9779 20 4;4 413.9959_46.7 0 2127213.856 1774306.7 1804122.198 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 2920785.536 2202111.223 2533877.732 2442681.342 2121288.841 1851938.312 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 1622081.289 0 0 0 0 0 0 0 0 3619820.021 3071821.006 3417686.407 2729638.522 2169483.938 2185598.062 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 4232964.21 3334577.797 2708153.838 2800446.364 2354481.548 2240432.847 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 843519.7118 0 0 0 0 0 0 0 0 1065901.318 0 0 0 0 0 0 4187859.406 3079380.122 2938166.475 0 413.9959_46.7 - - - - - 413.9959 46.7 4 414.1203_74.5 0 2548892.784 5113161.997 5083063.31 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 6437306.639 6452988.98 3701618.753 2933835.139 6099188.39 6380568.986 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 5618980.902 5788707.288 2606220.838 2295910.612 6052234.444 5574435.6 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 5583325.325 5502924.568 2290592.707 1829280.861 5330099.846 4975300.823 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 6689426.826 6364469.926 2344140.459 0 414.1203_74.5 C07250 Nafcillin M_[-0] Unique InChIKey=GPXLMGHLHQJAGZ-JTDSTZFVSA-N 414.1203 74.5 2 414.1798_185.9 0 0 0 0 0 0 0 0 0 14373.18555 0 0 140352.6164 23246.22994 0 157900.0402 0 18648.66618 0 22629.56587 0 0 24842.55287 0 0 0 19369.44569 0 0 0 21396.49395 29817.37497 0 0 0 12630.55437 0 61763.99035 75368.18059 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127253.1005 0 0 0 0 0 28462.5831 0 50300.08443 0 0 22316.1652 172298.7892 0 0 0 48920.61739 0 46859.06481 17399.37079 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12439.65899 0 0 0 0 0 0 0 0 0 0 96133.00602 0 31563.68003 0 0 0 29015.45888 0 91530.66666 41691.41684 0 0 582259.6634 41674.93366 0 55102.05369 85637.92977 0 60200.06583 70177.88419 62706.29412 88726.1713 125005.6507 58907.31356 0 0 0 0 0 0 0 0 0 0 0 0 0 60748.22614 0 0 66475.07698 0 0 0 0 74147.89377 0 132972.8224 99109.37231 36837.87473 0 57302.24479 0 0 0 0 158565.9173 0 0 139757.2635 102232.7886 0 357698.3979 110977.8844 103654.6599 166547.7855 0 0 0 0 79922.33617 0 0 0 0 414.1798_185.9 - - - - - 414.1798 185.9 4 414.1973_185.8 449607.6827 204800.1883 179476.5105 171573.6248 242638.9421 201700.8819 567045.6887 730943.1211 798034.4206 619706.4516 838501.6033 502324.1758 909025.5424 634314.4446 529129.1013 799897.3986 542689.3263 605520.6247 837438.122 617751.9171 980158.7414 474895.3245 839957.7095 800107.9578 200863.8827 212979.7341 736656.5048 1292086.867 519426.4054 415036.7875 1047496.008 870077.948 689563.934 869345.7046 940060.7183 498138.3418 658618.6386 1005610.012 678024.8682 518049.7041 331435.3383 441694.4262 243921.4679 353697.6314 159222.5965 164701.5367 0 0 137390.0119 528640.2981 0 0 146540.0957 100592.3611 1001956.67 1062496.347 478266.3146 599525.9625 429827.5201 553538.5544 540543.6941 361272.0171 397549.9782 638756.0787 572971.5548 833599.6352 584968.4041 1270893.279 594834.7823 605882.9923 1009305.098 486012.8012 198700.2718 150267.208 426570.7601 738906.7379 363114.6345 1106485.97 689734.423 660439.4526 815071.6332 709554.0204 440857.2157 574659.886 353420.616 848414.1903 435168.4654 761019.0273 632927.5891 449685.9094 478954.4308 602315.8967 123936.2947 135451.3305 0 100791.1698 768151.0143 767482.4649 341865.6813 327802.5972 119522.303 122016.8471 645640.4423 907848.0019 1132273.581 1067027.23 733073.8493 627212.0278 395244.781 705932.8187 577303.1 477259.9308 368742.1391 374283.2947 772641.27 972718.83 579619.6366 485175.1706 711937.7693 446074.4711 181138.7629 151821.651 1013612.285 826947.2281 587803.107 543097.852 1046751.926 493834.1406 545690.9099 442095.8804 470639.513 1048162.331 485831.6039 481970.0593 421164.631 641051.7491 645031.8028 546879.4151 741911.8023 536890.997 35353.50565 71783.36036 233217.6759 219026.5726 794014.3683 858654.5291 485109.7829 595528.4995 281329.2353 342478.092 928553.0047 659711.9442 839460.6614 778622.5044 395729.9107 654733.3768 442254.818 461645.901 1145952.73 621533.7994 975728.2749 367700.0601 404937.1534 911148.0299 370268.3352 1229917.476 542186.3673 240835.0615 315486.7156 286992.9219 431838.4796 564431.4112 530287.6228 348445.1057 520106.6788 446630.4174 344960.0032 527636.1433 455866.887 734577.4018 653888.1683 503658.5538 477241.7084 610278.5719 1007242.175 140365.3172 158803.5 506024.6108 649798.518 679964.2972 889089.9325 414.1973_185.8 C10658;C12512;C15382;C15440 Magnoshinin;Eplerenone;Estra-135(10)-triene-36alpha17beta-triol triacetate;Estra-135(10)-triene-36beta17beta-triol triacetate M_[-0];M_[-0];M_[-0];M_[-0] Multiple NA;InChIKey=JUKPWJGBANNWMW-VWBFHTRKSA-N;NA;NA 414.1973 185.8 2;2;2;2 414.2009_38.6 1350730.106 3239606.358 1634181.572 2761201.05 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 2142213.921 2708301.677 3274272.52 3472020.16 5617813.963 3989742.38 0 0 0 0 0 0 0 0 0 0 0 0 0 683734.2266 653961.9334 653089.9575 0 661062.3765 0 0 0 0 1030587.698 0 0 657378.2069 0 0 0 0 661427.6895 1152288.978 655024.9226 0 659003.2528 0 652778.1283 0 661950.5885 0 0 0 4069065.123 2449499.682 3261866.972 4143122.496 4478116.21 4151939.675 0 0 0 0 0 0 0 909263.3033 0 0 764465.3832 877707.7806 794485.3418 0 0 1221609.266 767387.4527 0 0 0 765316.0473 0 791799.7107 894469.845 815861.1662 0 0 0 0 790915.2086 0 0 793757.1802 774338.6112 764244.7931 0 0 764763.5011 0 0 0 0 3985210.387 3649776.778 4048511.182 4056155.226 3629128.26 3488941.636 0 0 612608.6302 611918.78 0 611719.1765 616270.0223 0 0 0 675091.364 0 0 0 0 0 0 611816.6275 0 0 0 611515.7263 0 0 652460.0885 0 0 0 0 0 0 0 0 612281.2292 0 0 0 0 0 4128395.451 4056531.638 3246759.762 3649545.375 414.2009_38.6 - - - - - 414.2009 38.6 4 414.232_190.6 0 162967.6721 92256.29372 108312.8042 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 0 0 0 0 0 0 0 0 0 145933.1585 140139.6779 158075.8221 342581.3741 0 407405.1129 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 500257.2676 373930.2143 303393.6912 133013.8764 94282.80587 94357.46855 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260174.6431 128257.4705 257383.8306 155371.2325 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130520.3548 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220875.1599 157864.1417 185949.5443 0 414.232_190.6 - - - - - 414.232 190.6 4 414.2833_247.1 6443893.671 4888244.162 2304487.083 2168882.398 3651863.172 4061016.614 7510715.226 6302700.611 5997521.275 5884028.698 5232499.055 5398940.77 5702722.303 4792454.425 6329871.116 5664783.041 5343319.558 6037363.044 5839498.099 6729745.157 5243210.558 5262469.292 6427682.251 6049061.521 2394299.278 2299227.011 6829438.426 5522486.18 4776624.693 4563381.078 6309837.917 5984157.556 5893287.983 5909177.031 0 3533034.96 5913138.59 5858953.093 6567086.278 5907501.988 4612116.176 4788968.944 4082781.335 3888818.633 1712236.408 1686360.805 2078920.622 1916439.177 3223505.929 3745420.336 2058938.615 1855331.056 2344420.893 2841715.768 7883875.196 6972774.039 5935924.821 5466856.145 5243012.289 5365169.001 5026590.091 3984304.155 4293089.04 7038938.851 5989904.045 6030193.151 6413857.811 7401911.695 5621042.164 5921248.989 6019143.695 5203996.218 2112322.926 1985837.89 5715583.236 5873650.593 4872182.891 5935218.962 4884497.205 4730114.541 5697121.011 5297401.871 4485620.117 5451774.222 4729565.144 5994286.063 4582563.246 5192897.69 5216763.207 4519521.996 5841089.314 5782810.215 1500917.424 1305641.496 3616270.103 3451399.47 7520217.295 6912670.612 2826247.21 3043174.286 3113095.222 3258617.066 9509743.258 8870575.144 7475577.235 6678139.948 6061521.726 6187673.848 5172000.835 5693887.466 4686746.321 4198612.857 4002444.91 4469386.394 4839504.303 5279044.077 5617178.991 4635662.117 4511901.986 5163524.285 1700895.485 1680390.738 5343230.129 5609855.232 4924828.229 4532502.833 4634083.338 4820063.516 5364886.86 5435467.976 4704368.08 5241929.847 4944521.782 5171764.624 5076038.523 4624122.09 4704430.262 4770892.017 4854600.419 4984857.771 1034575.197 1057496.566 3306715.318 2674889.133 5733238.636 5443104.679 4270925.654 4401150.086 4633723.98 4681642.57 9052639.564 8122799.382 6623695.598 7957845.474 6854361.386 6144560.69 5710508.863 6457594.894 6044978.369 6356889.339 5559715.889 5112582.328 6042366.117 6769735.687 5650033.463 6643645.744 6476866.774 3705436.936 3481993.757 3218017.6 3329615.2 3105891.214 3606162.075 3312474.684 3384817.814 3398534.167 3089034.982 3396307.012 4118529.522 3298353.921 3320229.555 3165516.85 3305320.056 3796455.565 3443687.932 2514622.581 2312252.783 3342484.493 3257190.957 3969130.74 2965485.062 414.2833_247.1 - - - - - 414.2833 247.1 4 414.2837_186.5 759335.5306 1040870.849 879876.4006 907137.7834 114493.7415 181270.2075 55462.36665 237373.3859 85886.37653 164581.109 0 91979.90211 48244.93757 125582.3651 14214.40048 0 60100.54334 116863.9105 161715.5732 14158.04447 144199.1479 83103.31612 39938.60233 0 196470.8897 89033.94967 56824.17485 0 198432.542 17166.14292 74679.76553 113137.4659 14258.40449 0 27276.25644 96857.01284 110651.8829 0 0 169318.1017 36844.03987 14058.45646 155741.579 85630.97316 208961.9803 69878.18214 743118.8962 978649.6981 886763.1563 695116.5728 1051694.44 1162789.043 167736.1424 83202.0531 654372.2712 163757.3358 36699.71065 190306.3923 279755.3912 45553.97926 61701.63532 157322.6294 0 161691.0015 175103.0235 104909.3662 0 0 260891.4156 133147.9587 152902.2061 56433.98877 278366.5409 125375.6347 48166.36006 58004.03618 101296.5549 0 26259.68106 103605.3037 136457.6291 29954.98864 82979.77158 38598.26985 0 174137.1301 207760.7298 55377.90601 15174.24937 249289.2367 0 60470.73911 0 134440.7271 1066851.159 1040367.575 331370.045 709488.9345 937826.8973 1094547.903 188559.1489 129266.9132 0 212467.7822 237869.8761 271702.231 0 0 80193.01768 120582.2949 254105.1624 352145.6686 0 0 0 0 0 0 0 0 304563.576 174502.0037 0 178749.3433 0 116578.1814 324506.6994 394635.4062 0 0 339243.0779 155257.5338 0 0 0 0 0 169244.3401 176183.0351 0 195441.7148 296596.321 1089198.822 687500.0589 729815.7252 770997.8364 928432.7201 954945.5775 0 273639.7633 88368.26164 236045.9322 0 275037.6977 112744.2419 0 75867.92144 0 173535.472 210781.1706 73637.11558 0 297396.0752 252657.3289 0 0 243768.3969 0 93758.53715 0 115546.0744 0 190546.2519 234978.9846 312841.0046 254011.4672 227556.0107 0 0 108812.8426 212641.1073 94903.01324 214067.7422 0 170497.3269 100922.8345 139520.8077 969943.6002 776734.5671 739293.1837 1224393.379 414.2837_186.5 - - - - - 414.2837 186.5 4 414.292_234.7 25263989.48 1863217.049 5009712.216 4984113.279 0 0 75250.15727 0 0 0 144253.9737 102801.2879 0 0 0 0 0 0 0 0 0 0 0 435131.9931 0 0 0 143101.844 0 155594.6178 0 0 0 210660.7485 4635543.847 0 127391.8907 150022.3052 141099.0882 0 0 0 0 0 0 0 4792434.488 4471468.203 1398742.145 1254734.662 11160399.3 11158652.01 0 0 0 0 0 0 0 0 0 0 713891.3442 0 0 0 0 113193.3058 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9881871.922 9987933.665 1087767.621 1228961.431 10258344.12 10321396.92 0 0 0 0 0 0 91294.62999 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 766554.12 0 0 0 0 0 0 0 0 0 0 0 0 0 11139408.42 9835209.641 2957914.965 0 6005976.775 6231640.281 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 7984552.49 7822206.481 650116.134 14921494.36 414.292_234.7 - - - - - 414.292 234.7 4 414.2989_183.2 0 0 172743.8458 208057.4489 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 0 0 0 0 0 0 237892.0719 257800.453 219606.4231 146653.9158 233948.641 285184.9552 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234574.882 258197.9987 122806.2237 184465.0076 217163.5685 212793.0988 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226216.7417 238987.0587 0 0 208468.6985 181270.4374 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222956.8629 225486.2659 0 372439.0382 414.2989_183.2 C12158 Myxalamid A M-H Unique NA 414.2989 183.2 3 414.6658_30.3 0 4066114.831 3431686.518 2262680.831 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 0 717455.3803 3051569.609 6480234.527 4206183.661 3853370.31 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 657306.2684 0 0 0 1103298.855 0 0 0 0 0 0 0 0 0 0 0 1689209.656 0 0 0 0 0 1359881.756 0 0 0 1754513.75 1674904.691 5630656.39 6718648.279 1781593.315 2357136.11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1339799.152 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 1662028.497 2917486.709 5511988.863 3948500.604 1567063.777 1732470.271 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1876760.684 1321762.27 6638622.141 0 414.6658_30.3 C10579 Cephalomannine;Taxol B M-2H Unique NA 414.6658 30.3 4 414.7128_25.3 0 1958840.018 1591748.482 2029896.393 0 0 0 0 0 0 0 0 0 0 2386575.19 0 1304034.987 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2850682.133 0 0 0 0 0 1266984.29 0 0 2740614.396 1907264.461 1614577.587 0 1585610.633 873133.5459 0 0 0 0 0 0 0 0 0 0 0 0 0 1025094.84 2505561.635 0 1364984.808 0 2090440.554 0 2318982.633 904748.0072 0 0 2600635.077 0 0 0 0 0 0 0 0 2249203.412 3123734.98 0 0 0 1483006.071 0 0 0 1358408.19 1785259.559 1069945.283 0 1640737.11 1805769.948 0 0 0 0 0 2109902.436 0 2002943.346 0 0 0 1065404.51 0 0 1997041.809 2801031.109 0 1785285.914 0 1055251.681 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1322784.187 0 0 0 0 0 1396504.626 1586410.016 2323473.335 1730554.518 3105842.355 1928137.789 0 869454.1195 0 1608891.223 0 1510468.249 0 0 0 0 0 0 682986.1652 0 0 0 0 0 1780392.25 0 0 0 0 0 0 0 0 0 0 0 0 1414108.089 0 0 0 0 0 0 0 2127432.226 2868971.951 959046.5819 0 414.7128_25.3 - - - - - 414.7128 25.3 4 414.7225_35.9 3695001.571 0 0 0 2039593.264 2590074.754 672790.9537 2090568.744 3995538.244 1688920.876 913915.1885 838204.2696 2203156.549 1008436.965 2131511.324 2321572.061 2065444.422 382099.9355 3295158.617 570082.2945 2370236.387 2527306.298 956422.2954 0 3418011.268 2486373.405 966633.9985 2656084.914 1325330.658 448364.7384 0 0 2794040.889 1927146.342 871931.205 3071661.43 728899.8255 0 0 1020200.462 0 2069117.635 2772581.338 1489063.336 2873506.395 2727795.738 0 0 0 0 0 0 1782503.171 1807284.963 1799932.379 1609917.821 1622171.732 577980.4056 834804.7155 1578144.07 830208.6976 58379.68268 3608091.13 2665767.16 1340577.5 847392.6621 994961.6576 0 3901873.036 1023913.555 1081414.228 987728.9656 911802.9121 1053961.099 2918369.373 3122783.077 1130142.606 0 795288.7906 1366618.04 0 470316.2122 904574.7309 952157.3686 1947585.181 1546910.901 1469587.216 1858521.814 0 519049.813 620308.9252 2925659.28 2129422.631 2874911.019 0 0 0 0 0 0 572576.1886 853807.3858 941478.6811 2721845.706 2636263.564 997437.7213 1788148.295 641527.2811 1400199.734 2868534.559 3786025.75 515539.0033 2442698.437 1585064.646 995213.186 1186796.357 814591.9754 1685937.479 1105173.694 1048290.892 584979.5284 1108460.224 759614.8089 364134.4325 892617.126 3703212.996 394358.5972 4244574.844 2834228.993 2433243.568 1205181.668 868340.5727 2304734.499 0 3386617.404 0 127732.3156 177228.8188 0 686086.7063 2094391.54 2126655.456 0 0 0 0 0 0 254162.2992 524648.0267 1827848.583 512597.917 1270207.994 441190.3634 332907.1914 1142110.323 0 752772.128 1202886.679 1901608.765 1207552.577 1845306.697 801517.6966 2514496.227 1561856.644 3016165.368 1037090.596 319017.5588 1026547.778 1844316.267 2418750.508 1906253.372 690732.5086 3288225.836 1537908.138 660420.6343 1940424.452 923090.9835 0 1966793.571 0 1220551.252 761839.1405 3211281.823 2026687.737 1768445.339 2540385.16 0 0 0 5305503.717 414.7225_35.9 - - - - - 414.7225 35.9 4 414.7547_61.8 0 0 0 0 1704996.398 1933048.706 0 1593341.589 557531.7715 462945.4148 1922255.503 0 938302.1325 870509.0527 1239575.054 358037.3917 1938898.653 1772059.318 544203.3023 0 1196170.807 1338939.826 448622.5151 1631864.312 3358615.011 1888045.174 1995741.569 1200396.25 387779.5473 1063170.351 1279924.951 2239741.018 1388229.221 2563445.96 2837924.685 1630992.298 498151.7502 1387324.632 1434575.779 1623296.264 2003749.29 2028435.493 0 1185367.228 289805.4805 1259802.541 0 0 148380.2758 0 0 0 0 554284.8239 2717647.042 1602890.85 1223671.805 1628611.239 1501875.581 1043872.486 1201191.339 1326995.169 652306.7888 3148436.31 1626561.743 734205.6992 1433433.977 0 535354.0122 0 1640436.605 2422001.218 334781.847 356504.0527 1573644.767 488487.0529 1365170.032 1446702.23 618744.8998 1738936.026 0 1071856.554 0 1307159.996 2141439.382 385339.5942 503250.205 1710620.017 0 1020741.288 528683.9451 3130202.982 3329412.615 0 0 0 0 0 0 0 1306811.736 494012.9085 1630666.182 1932406.842 1491866.575 679849.433 2472282.147 1223340.013 1185526.443 443060.7508 476060.1345 699540.9932 2821101.4 1740393.689 603803.0069 636865.4579 1087452.75 2152037.747 0 882460.4198 881381.3043 0 598843.9879 1133475.362 2088243.164 3886929.677 1097346.702 522905.7902 1294654.018 1925158.229 2320874.161 1346763.729 2106334.274 704978.5627 3608175.762 0 1129186.948 974333.3979 0 0 2238791.027 409531.1585 0 0 472075.0133 0 0 0 930560.8224 805825.5894 1662032.627 765350.0889 1171753.366 1089983.248 0 3494295.372 0 961988.7527 942467.2371 2998972.178 1303174.351 2098685.166 498266.9907 1654935.344 1147490.649 3291486.623 627255.3596 974517.4813 618404.0549 983123.0509 2965124.715 439118.4867 0 430608.2716 917084.2839 1014004.664 2274568.978 830870.4999 0 440681.0826 2526626.743 1910613.894 1781187.647 2592838.654 464157.6616 1989581.807 384465.269 0 705720.6896 411622.498 345452.3497 414.7547_61.8 - - - - - 414.7547 61.8 4 414.8023_28.8 47415507.09 8373785.912 21512604.68 20495428.34 62518812.03 61273345.12 65441573.74 56768306.91 58457710.76 64781839.53 63206431.03 54642474.45 43781515.81 68513947.86 53535379.04 51662946.78 43803266.41 51880745.84 56438670.07 56956799.66 58706968.49 64915542.48 48504569.86 64384054.02 63558592.51 61229241.89 57544544.87 55054585.65 63932514.32 58752498.74 65035336.78 67193781.68 57737535.8 63970363.26 69824041.5 56810393.75 59742542.56 61079892.36 60819077.63 63581282.66 72860562.29 62855474.27 61356019.4 62250631.45 57738683.38 65273729.76 21726791.23 20726221.48 10369653.2 8700846.565 20205662.31 19409429.21 50408761.01 49993401.67 63096432.73 54428827.59 63661605.96 61208157.93 62002810.3 58363015.48 56702771.38 59658133.99 63358879.84 66685978.35 64436222.58 58287512.9 59597657.4 51697312.52 63007910.97 61700148.31 59579183.57 68449011.37 54367316.54 48437980.83 65758536.13 68259813.25 60310444.33 56792504.53 56496460.24 58746207.95 64887344.37 65508593.14 62342264.17 64138845.01 62717662.8 50962731.83 59255628.64 69883952.43 66209990.65 66835847.64 62179873.28 58942237.98 61427482.2 62890779.33 19957065.37 18226541.34 8296435.139 10903801.59 21284970.69 21893132.69 53116785.46 50922214.79 62525704.2 62546664.21 56894684.5 65451555.1 62692554.5 72507289.01 76642778.86 56764030.12 52744237.7 51487004.22 71252542.45 56156925.39 52636842.78 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450376.504 600339.6757 684667.921 368093.7365 767272.94 809338.4452 810458.2844 550711.1216 1522116.468 580217.4657 627576.301 313730.9375 729554.6441 697109.8032 755129.0342 763016.0035 638780.7617 786289.7241 752063.0932 571171.6654 796736.4992 724770.0284 334178.7368 530110.0859 750271.5933 1058117.374 815151.2617 838648.0095 594565.2441 957330.3297 992544.0455 1017705.456 815934.1326 0 0 0 0 0 0 316962.1232 509011.541 641534.105 881330.1786 619608.8307 1174544.369 1109654.151 633391.6554 710171.9088 768855.2968 751108.6665 633918.7351 940057.7777 668881.1164 982745.7114 333604.511 738759.5955 997659.0289 968891.0436 614710.2012 932224.8061 661593.8762 689456.9146 491259.7298 599135.9616 918286.897 918111.4341 834735.4303 441282.4835 836090.7783 422772.5202 661157.6365 781046.0021 771017.1527 738470.1507 398888.8303 692227.0192 670306.2351 859124.0944 615232.9635 515599.3471 580984.8685 0 0 0 0 268641.4177 0 343843.8101 615102.7287 624270.0802 799872.2029 527435.7131 545353.9491 619683.865 826247.4748 623794.4808 753213.7578 703112.5677 1018777.092 459742.06 845370.1274 806555.9894 1064014.543 479880.4856 783662.6423 564250.955 669136.4115 793394.4733 859934.4985 832347.1918 1000470.686 656359.4381 787330.6712 595399.2717 458636.6813 1116537.808 757001.5029 578561.7456 801764.8057 575126.619 777591.2219 511751.815 622749.6857 944093.4695 747411.5173 327597.7904 596096.8901 763609.8319 768759.8011 0 0 0 0 0 0 337528.2332 577255.3414 793478.4716 911466.1043 563655.1589 1075887.66 793744.1968 845624.3331 463197.802 809502.8608 733780.0706 674775.8563 654116.9542 540592.8459 747915.4998 398455.5723 536616.5396 922668.8177 846076.5612 926339.4575 1031362.668 863740.5249 0 636466.3593 479477.3536 587121.1762 656972.9233 1276196.653 733320.9106 755534.5531 658774.2435 335313.6359 775407.8326 438376.4208 622027.2441 739971.9646 593574.8343 489043.1333 0 266351.9859 0 0 540608.6904 414.8608_138.9 C12834 25-Dichloro-carboxymethylenebut-2-en-4-olide 2M-H Unique NA 414.8608 138.9 4 414.8783_62.2 249519.3123 0 0 0 989565.5698 861108.0965 775491.9507 577285.1331 422596.2022 875139.9322 765739.638 768975.1958 464052.5329 499157.0058 569363.8875 553856.6943 469805.808 521890.3089 504040.3865 707132.6487 537441.3064 791137.4372 489768.4296 734926.6139 723123.983 711724.0769 629345.5531 546580.1291 734067.9572 679969.1449 668328.2003 613139.5546 513529.1851 771036.0637 584256.9026 652085.2777 617511.5024 819538.2414 380785.3086 387280.964 449339.7807 613301.9287 646776.9262 416706.6979 709934.0621 465961.1176 0 0 0 0 0 0 417578.0682 497101.3187 916131.262 512257.3252 658871.3153 604878.7776 575011.1863 635082.9807 670040.7079 503129.2598 864434.7465 477059.9681 669397.6145 568514.3425 527415.6857 660565.6733 498888.8923 773453.041 546304.5527 602188.7076 390732.4508 431099.9774 577391.0084 837309.0116 643836.3007 444370.0161 492514.4529 585721.0919 699920.0688 502299.7352 383901.3492 719094.7028 732848.2385 550429.1069 580091.4356 713944.3064 708059.0134 742399.5404 732062.9678 658731.0211 762021.4208 598277.4194 0 0 0 0 0 0 553227.466 521046.4394 511043.8682 634936.2536 563367.2622 794347.2066 673965.4229 738258.4265 882244.67 651801.3893 552761.1629 314364.5096 750018.2653 554342.3104 429478.8609 420905.7903 683934.3434 647265.5327 597868.8783 707123.1948 590094.2479 458369.982 672456.3842 682765.3082 379475.1823 480731.1128 590912.354 633356.8543 763654.2416 322164.4874 648558.6823 541318.6026 477616.0164 514745.4488 818771.5206 658857.5548 615271.9887 651120.7267 911316.2814 690383.4846 761338.0223 699040.4635 0 0 0 0 0 0 580970.0845 520039.6383 759723.5965 542149.3818 0 624255.4161 785305.7868 733585.9522 743792.5635 686696.4682 565889.6024 678114.6077 1054545.627 881608.9212 767556.453 812246.2626 756472.9496 685306.1152 652412.928 562626.3576 508916.8141 506724.7748 239624.6736 534221.4682 263602.5369 447568.7276 494579.6097 620548.7624 498434.9571 418163.0665 383994.6255 455654.6879 519249.0229 437581.6256 616559.6097 666955.5167 675101.0309 628662.4 632881.1785 0 0 0 256195.1468 414.8783_62.2 - - - - - 414.8783 62.2 4 414.8859_25.7 0 0 0 0 1333081.948 985659.2064 1093094.334 3672606.684 1777563.561 1069185.946 4105419.315 2543682.948 12132116.78 3119632.612 3820385.964 2892172.788 5602112.462 3833213.616 3930060.046 2671938.958 4081759.266 2210317.343 2708570.973 1363247.149 2376012.163 1996927.108 1646543.595 3136579.705 3516456.172 1829595.011 1642220.257 2210719.397 4810669.378 2395637.504 1579431.62 1036674.104 1895063.116 1337901.963 13197.32133 1475157.987 767624.7717 2236308.16 2746541.869 2308859.165 1312531.381 1581724.051 0 0 0 0 0 0 0 0 0 3644047.355 3126047.768 1881029.69 4584922.398 3076352.908 464963.4281 402386.2742 5058366.413 868797.6218 948623.4002 0 2417436.449 870507.8863 1062744.546 879230.0776 2280481.751 2933207.043 0 53433.04385 1985450.25 2490398.255 1207403.929 2291574.964 4585435.596 2775938.953 4236611.949 2164714.934 5210180.739 2768254.022 3830874.301 9767640.316 1066524.59 1621865.151 1768970.62 899655.472 3388064.327 4207071.267 2876636.359 1572668.082 0 0 0 0 0 0 0 0 1926467.112 1680664.276 2256905.39 158612.0636 1091200.125 651118.0794 1728067.934 0 4734572.436 1911468.999 2307477.455 3777001.657 2197494.358 1960259.986 4237486.675 2508925.395 1854364.045 3725473.228 2944216.815 0 0 2272636.183 8775318.122 4124983.418 2766813.235 1792989.465 1654658.769 8515424.718 3428783.807 3964942.452 3682480.05 2848477.544 3450505.281 1157440.559 1694790.457 2090846.531 2765813.654 0 0 1394267.976 0 0 0 0 0 0 0 0 5851006.145 0 0 0 3433076.394 1221485.404 5636517.368 3940216.592 956622.8475 1771073.424 6965673.791 2370449.557 7638529.835 2812633.147 2241609.053 2850747.731 2104145.328 0 0 3967143.828 3718630.614 1716510.011 1030894.532 2188304.78 4815315.627 3199608.833 1885947.476 0 2223059.569 1471788.922 1057865.671 1885098.39 1362719.625 2160427.242 2459829.829 783415.3184 409918.1737 0 0 0 1593526.169 414.8859_25.7 C06651 6-Oxo-2-hydroxy-7-(4-chlorophenyl)-3888-tetrachloroocta-2E4E-dienoate M-H Unique NA 414.8859 25.7 3 414.8965_199.4 764505.9669 0 0 0 0 147803.7663 104558.5537 94954.23623 135952.4329 287493.5436 273626.7832 227593.5614 149616.4078 251770.091 134254.4243 233576.7769 111329.6824 74225.29119 168428.0666 157780.3216 140525.9063 348817.6696 14637.50096 142723.7938 238209.9478 250887.4053 107058.4126 72599.75575 183062.299 0 101180.1903 136127.8086 147462.887 219719.0756 128476.3171 76125.38835 91537.77791 171080.7695 125030.3585 143058.0529 180575.4481 210228.8104 266223.1406 173709.0823 168443.1652 207260.4312 0 0 0 0 0 0 0 0 0 157567.3559 280323.2341 243220.6723 306531.8523 227436.0776 246382.481 353468.7583 336988.3999 125892.2895 0 0 47375.83439 265759.0231 122476.2514 234767.4958 194356.0161 235585.0906 67188.52369 104626.7428 301178.3258 211721.1007 143268.9771 0 217324.5055 209364.0407 158391.7882 281339.737 127022.7501 216043.6207 129023.8477 186331.3206 223832.3201 80835.89311 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414.8968_54.4 2367058.496 0 0 408414.4571 5028441.737 4875309.636 3444034.672 2838714.166 3138452.621 4132993.231 3871217.679 3594045.005 2488299.239 3563724.826 2896169.772 2848663.759 2303815.979 2560949.453 2999554.156 3483941.806 3151646.798 4309589.829 2086759.692 4114837.46 4182177.979 4431519.751 2798276.523 2666571.908 3747088.688 3476224.956 2868441.822 3721714.842 3056239.917 3769890.896 3645567.385 2812544.557 3076622.131 3576736.353 2605478.317 3347991.18 3231650.5 3955317.688 4114167.42 3494770.493 2622541.093 4456102.193 0 401346.3297 0 0 994078.0055 1781874.059 2705332.6 2934264.469 4237195.172 3005833.082 3964520.698 3254256.184 3588461.283 3539332.904 3596566.715 3793192.793 5591687.654 3212368.984 3779586.072 2703720.873 3083338.904 3369512.594 2486220.757 4054870.169 2796536.628 3834830.835 2813877.766 2838694.065 3430304.599 3850057.293 2910137.044 2921566.268 3548342.219 3045463.105 3545046.252 3571174.95 3760811.115 3536870.415 3640864.128 3433309.671 2548070.524 2489893.623 3264793.33 3490292.216 3408648.517 2644213.443 4374792.322 4402782.327 2225864.634 1615364.893 0 0 0 609775.2732 2395185.469 2915241.684 4121178.486 3729669.865 2996336.033 3612663.611 3223967.291 3717642.628 4070165.275 3352681.698 2651158.73 2861269.034 4617765.356 3264647.061 2481311.591 2701184.749 3449607.483 3711943.174 3126315.227 4370110.517 3189267.563 2750314.68 3074550.501 3520237.935 2505871.638 3247732.623 3584807.077 3473694.037 4031403.003 2799383.019 4047916.234 2886865.462 3139083.714 2914708.736 4353788.907 3428186.948 3499234.861 2355159.692 3997226.812 3863902.37 3380459.103 3777197.106 0 0 0 0 1128650.201 2608120.454 3062418.485 2895194.245 4510472.992 2591688.004 2765122.596 3266525.815 4159995.419 3585927.292 4270202.675 3517615.929 3104415.308 3360318.874 5250981.191 4467852.7 4924919.477 4098823.169 4101918.323 3506709.16 3150768.539 2741184.181 2948053.457 2841837.188 2065280.89 3016891.296 1971575.159 3389795.139 3849503.964 3531046.638 3102058.51 2339821.953 1819686.035 3039562.73 3404619.168 3098439.383 1576197.803 2999241.972 2751705.845 3656659.16 3318514.246 997756.6248 940430.0542 0 1874315.082 414.8968_54.4 - - - - - 414.8968 54.4 4 414.9225_30.6 0 1844682.176 991686.3706 989366.7182 2090235.746 3872128.005 1631735.543 571580.4693 1698891.626 450989.2298 0 266638.0754 0 0 1718692.3 220563.8009 222962.1529 467680.2337 424420.227 196144.968 401215.7536 1427717.266 1056459.524 2942541.061 678445.5355 353430.9143 1007012.293 1111513.508 619268.8022 1463856.623 1104774.433 0 0 0 2300839.673 1535990.34 0 205020.8579 1651895.85 824234.178 828984.1392 72618.94686 1112956.335 812684.5667 1842600.849 1098663.524 1328144.08 1186678.672 4212827.865 1860724.155 1273900.409 1873701.771 1216061.365 1723774.365 1477086.871 1019520.902 1495328.361 1980058.133 689795.176 0 1802335.078 697818.7384 750815.0504 303945.1522 1304848.857 0 832515.6862 0 0 0 1326833.282 0 0 1353262.633 512418.0209 0 2110465.466 534218.9668 0 3977214.203 3499939.988 185443.3997 0 1651379.764 1576790.529 362681.3364 0 994991.1157 1311005.446 0 395303.2209 135127.2416 1052695.904 317980.0492 945064.0447 1089777.335 1159663.324 1382672.733 1940972.536 1753480.431 1236932.21 0 0 2346020.631 0 1723596.8 5176657.567 0 0 565391.7676 0 0 729814.5448 224486.0451 1585779.61 0 336724.9272 0 0 1215544.972 1356027.068 0 0 1508966.923 0 545834.7706 2169996.891 0 0 696754.961 1484950.472 0 278210.6603 0 0 0 382514.6442 0 562021.006 236155.9984 1195602.745 0 2435868.524 1405921.716 2769894.344 2054786.255 1944523.486 1343772.803 1832918.464 0 1127212.77 0 0 0 0 1164542.896 1024989.854 0 0 0 0 573458.9855 0 0 0 0 0 0 0 0 0 1396888.716 1975334.258 1157573.407 1589638.972 0 0 0 0 0 0 0 0 710023.6874 0 1524153.274 3233207.359 3010195.392 2634630.014 3168497.003 1699695.733 414.9225_30.6 C06229 Fe(III)dicitrate;Iron(III)dicitrate M-H2O-H Unique NA 414.9225 30.6 4 414.9389_20.8 0 0 0 0 61303.22949 541234.6716 46939.16892 40074.70246 0 0 39647.50514 56572.07677 0 992617.9961 57707.02991 26232.40328 53074.86531 0 108704.3437 30926.04374 0 15987.40969 0 464474.0875 1784456.847 0 0 704229.6662 54450.74484 184942.8899 0 255656.1664 0 49237.73935 0 0 0 104698.7351 0 2008113.769 0 189652.3832 1522748.58 0 702760.7894 0 0 0 0 0 0 0 362582.7946 209767.5815 172315.485 173778.8461 206537.1922 200311.7557 217506.3795 225239.4183 210384.6015 204903.6728 0 354941.3795 202350.2517 0 184549.0791 0 162045.7792 209390.3537 195289.469 257987.8166 209764.9636 256986.2389 243937.4558 244916.5203 511150.8574 196180.0511 226001.2037 220051.9471 262509.3144 189611.4185 190794.1493 1401401.111 179879.9363 0 0 0 183085.1945 150053.548 220680.7474 200250.4987 2517286.986 1200888.703 0 0 310051.0108 0 0 0 125168.067 94862.94027 0 70957.47225 451080.4826 84944.77531 0 105312.6687 104270.1774 1906178.983 0 109623.949 0 65787.07043 185672.5302 157285.4726 149100.1785 0 110254.5113 125492.4905 191925.1274 159280.5989 0 123749.1713 1673262.751 193247.3752 110744.0199 0 0 2763157.804 167405.2921 138933.8635 0 111088.8178 615857.328 103249.8889 145054.0269 0 118486.3009 134692.8489 1738837.572 284007.5964 0 0 0 0 0 433591.4416 112210.1987 178403.2 98775.94524 56645.15218 140384.3634 130668.1902 0 69364.84142 129158.6105 270846.7973 146407.8768 0 219466.337 191558.6672 2169477.886 193334.1832 111778.6108 165691.8911 84872.39245 117665.8039 0 0 0 88167.82386 0 146296.4182 209537.8616 160611.7253 653083.8785 105374.3504 0 0 0 206536.0217 0 0 135121.2267 208917.716 853940.1019 0 676459.7364 0 182134.13 414.9389_20.8 - - - - - 414.9389 20.8 4 414.98_42.7 0 0 0 0 0 0 7543272.7 0 18651796.07 13715210.65 4145242.064 0 0 0 0 14263701.68 0 6503567.912 4267809.544 0 6408652.12 15926678.81 9858674.913 0 0 0 14767565.39 6727666.349 0 0 19964111.46 0 12011503.48 0 12908513.84 13703825.67 17380167.34 14512632.61 17637770.26 0 24656564.21 0 0 4347726.116 0 0 0 0 0 0 0 0 0 0 0 0 0 15301062.55 0 0 4259241.107 10289538.12 20450477.78 11731590.04 0 13258699.88 0 11526431.68 9584984.649 0 7572872.516 0 0 0 3246611.566 13603253.27 9839867.864 0 0 14227268.66 0 0 0 15018314.83 0 0 24043507.88 19069219.52 12162090.3 18162902.16 0 0 0 0 0 0 0 0 0 0 0 0 13179643.41 0 17904464.33 19588861.92 22085992 12853478.41 0 8323949.205 0 0 12882346.53 0 11749600.85 12932259.08 0 0 22938412.26 0 0 0 20453399.51 3893037.106 0 8391963.139 10074887.72 10268048.64 19357372.75 0 12750218.91 11568500.68 13968460.52 14363350.49 0 17480206.97 0 14071726.97 7626471.794 15743888.13 0 0 0 0 0 0 0 0 0 0 0 0 11367222.08 2471598.491 2895535.853 20248953.49 0 11565172.46 3429266.265 15484495.56 0 12673814.12 0 10039219.96 11156725.67 0 8917801.041 0 0 14956341.12 3034853.681 18049454.94 14734519.59 0 0 0 0 22352918.84 23903974.07 8140977.563 14633374.39 13233911.38 13156851.41 14201543.77 15799383.26 0 0 0 0 0 0 414.98_42.7 - - - - - 414.98 42.7 4 414.9856_35.5 1106429.024 21352474.24 34004532.55 35502691.18 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 32841576.01 36047052.56 26978794.56 23703241.75 33640284.6 36494656.84 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 18462559.74 27635788.46 19184187.91 17762980.21 36052787.35 35621625.23 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 22187183.04 31593485.47 17592668.86 21792799.95 35499517.66 36117526.99 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 29899261.94 36983638.83 23511552 2973741.235 414.9856_35.5 C16618 6-Thioxanthine 5-monophosphate M+Cl Unique InChIKey=WMRIOGFRJLQENF-SBTUYZBDNA-N 414.9856 35.5 4 415.0322_256.7 0 0 0 2358136.849 653707.1576 724463.8944 382571.1357 0 0 0 0 452068.1531 584535.6538 0 0 377523.3522 296204.0744 364064.7473 296175.0338 0 0 297413.7149 0 0 416391.5048 272729.7965 0 0 0 0 0 0 332859.5867 0 444889.5593 0 0 0 0 0 0 0 0 0 335436.8487 272544.0654 0 0 0 0 0 0 673672.8512 667479.4025 0 0 0 0 0 0 0 243221.5581 0 0 0 0 0 0 404913.4147 0 0 0 144262.4279 164186.6598 505710.1721 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167766.6479 158037.8623 0 0 1322213.427 0 0 0 613384.1768 587253.8286 0 0 0 323977.6868 0 0 0 990332.1503 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1070355.147 691929.9105 1116854.328 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 417055.9146 0 0 0 0 0 296628.0309 133149.3078 0 0 0 0 0 415.0322_256.7 - - - - - 415.0322 256.7 4 415.0454_277.5 1347190.893 0 1162644.339 1034531.815 1497848.763 1500690.542 2778364.122 1676736.876 2292058.063 2198338.945 2208736.476 1282573.141 2686612.982 2058493.236 1516232.75 2297562.442 2333463.984 2038094.046 2141034.798 2122057.001 1819432.57 1398080.019 1940687.145 2204089.823 1541687.193 1729782.874 2762962.58 2274267.885 2516896.6 3125885.827 1842911.499 2411534.39 2507446.217 2326142.34 1558287.407 1924640.885 2358675.946 3141354.018 2115809.104 2447444.641 2507344.067 3281523.258 1542845.34 2179355.454 1468739.694 1736076.319 916112.3217 0 1365873.963 1296192.245 943719.2984 700210.7956 1001552.527 1175688.885 2134651.131 2960950.954 1961538.475 2474255.427 1994658.643 2161840.294 2865689.209 1725296.46 1940373.349 0 2169040.689 2925161.618 2349473.352 2200473.725 2575088.265 2417124.601 2323268.021 2077279.646 1751393.314 1375772.673 1500069.477 2203991.667 2425686.34 2668154.618 2714863.441 2009592.478 2659535.408 2595613.667 2844481.339 2021801.47 2112036.659 1761515.391 2396281.312 0 2303907.843 1937781.767 2249954.444 1741539.555 1401296.614 1578531.735 1102952.892 532298.3657 1478085.03 1765318.511 958419.0666 0 1223499.198 869476.8819 2426790.077 1767675.933 2502886.836 2412847.858 1720792.331 1515270.628 1872244.232 2168646.634 1666517.81 1839761.888 1916035.709 837244.7999 1881723.221 2863640.972 2086954.831 2196759.24 2395806.599 3342467.631 1405590.373 1542041.289 2852975.305 2714621.948 2366320.484 1971876.133 2471385.398 2920609.604 0 2830121.507 2368874.208 1977219.262 2448104.577 2580665.084 2893324.291 2282409.541 2659499.994 2928367.273 2215178.818 2584350.773 1101782.622 1352774.436 1270184.996 1381479.253 1222569.396 1317246.182 1323998.652 956958.3546 1350730.841 1339790.047 1958630.001 1954382.657 2257832.744 1865586.418 2374112.066 2205258.365 2786823.154 2672312.166 2212353.289 2422055.21 1910368.428 1906477.641 2053730.402 1821472.952 2391341.353 2518417.662 2501292.835 1506256.14 2369820.848 2473765.008 0 2459649.326 2554480.22 1767811.492 2302840.039 1857567.371 1523125.389 3079163.047 1846599.591 2360216.446 2428144.707 1870668.746 3176799.564 2366273.038 3481783.472 916106.1305 1615923.839 0 772673.2974 2321441.931 757484.6366 415.0454_277.5 C19041 Flubenzimine M-H Unique NA 415.0454 277.5 3 415.1493_256 0 0 0 0 0 85949.60517 294495.1851 355903.8857 304468.7892 319461.2613 328018.6875 541131.9503 418044.4417 161079.8393 329149.2909 192743.9009 360479.8679 335801.2525 250378.265 286391.5846 319446.9259 233703.6574 341320.7246 320180.6675 268766.8854 0 364467.3479 323156.7536 200334.8254 200565.3222 300150.4654 320483.218 270824.9457 320927.2354 321567.4203 158646.2316 310701.6316 341098.15 312441.4857 387077.1516 515260.1089 381100.0813 433410.3863 0 0 0 0 0 0 0 0 0 257254.9147 60991.73058 360304.5455 304121.6399 192758.477 319563.73 302694.5105 304290.3548 321238.1189 229373.5757 452248.2004 0 180725.2781 232078.6849 0 356360.5871 357142.6302 275702.6817 330796.1713 250604.7129 0 0 343961.8865 362995.477 299506.5081 295950.4522 262621.4657 201166.4327 299565.4875 282802.3173 194693.7359 320243.1264 288226.7133 308998.2088 268887.4512 298535.9014 317819.0197 269439.5317 258986.298 573770.8345 0 0 0 0 810744.2102 0 0 0 0 0 263869.7478 294081.5564 281571.8707 360963.9704 281704.01 360647.6829 302308.3582 0 258278.4738 215941.9069 196111.3443 248151.8302 224266.0745 248750.2365 290542.8251 259166.5584 253737.9638 265909.2883 0 0 309398.823 284809.131 331584.3064 198369.5042 348844.0502 777175.0701 336689.3564 311834.7812 299031.4864 383377.7493 316713.6523 335287.8338 564686.0957 185285.3001 289469.9875 282679.7842 295551.4165 325679.1639 0 0 0 0 0 0 0 0 0 0 651090.1423 365733.0008 288395.3996 193985.6382 246074.2995 264253.1 223432.1327 284104.243 275712.0875 233554.7911 244379.0109 139034.8428 280516.2381 232543.5703 235613.583 371397.5183 410791.2808 0 0 329347.4553 209590.381 214099.6395 263178.9478 234520.8011 408724.7645 427108.49 329258.397 205395.3256 690411.8857 307686.2931 303440.5744 254275.3885 272455.0979 199048.5578 0 0 0 0 0 0 0 415.1493_256 C08756;C11191;C11690;C12387;C17643 Chaparrin;cis-(Z)-Flupenthixol;Epibatidine;Premithramycin A3;Cinncassiol C1 M+Cl;M-H2O-H;2M-H;M-2H;M+Cl Multiple NA;NA;NA;NA;NA 415.1493 256 4;4;4;4;4 415.2054_237.5 0 0 0 0 0 0 0 0 367661.869 0 69704.22858 0 51969.04568 0 0 0 115395.1388 0 0 0 255066.7327 0 0 668963.5223 222969.1857 230854.9587 0 0 0 120538.941 0 82808.2381 0 0 288195.1833 0 103924.8816 68233.74778 0 0 132163.0214 0 0 1495641.048 250642.8462 219632.4318 582133.256 872106.953 0 462854.9413 542249.0121 0 0 0 0 0 0 0 0 0 0 274291.2176 1281577.806 0 0 0 0 282123.1768 0 0 0 0 207615.9864 290833.0357 0 0 0 141228.6588 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300196.6112 272207.012 0 245541.8727 681482.1507 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214604.2804 248205.3372 0 0 0 0 0 207212.4908 0 133352.2885 0 159155.3686 0 0 0 0 0 0 0 0 247818.3813 204835.3929 0 0 0 0 0 0 0 0 0 0 1067949.633 0 0 0 64434.89772 0 250867.047 0 0 0 0 0 0 0 0 57200.06507 0 0 0 0 0 0 0 0 0 631993.566 0 0 0 0 0 196215.4429 0 116045.7053 98420.11645 429901.7413 0 0 0 415.2054_237.5 - - - - - 415.2054 237.5 4 415.2135_183.8 0 6313321.993 2611540.228 3104319.576 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 0 0 4220695.915 3889442.214 5318550.723 3567677.435 4368138.619 4526677.325 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 5815879.508 4970418.916 4189335.976 4361927.836 4393713.113 4829140.047 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 4309731.765 4559674.449 4949928.459 4826801.148 4479914.704 4584404.995 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5273234.295 6160078.163 6045154.706 1556999.944 415.2135_183.8 C08179;C16951;C16969;C17847;C20035 Methylprednisolone acetate;6alpha-Methylprednisolone 21-acetate;11beta1721-Trihydroxy-6alpha-methylpregna-14-diene-320-dione 21-acetate;M-Predrol;Deoxyschizandrin;Hellebrigenin;Bufotalidin;Magnosalin;Arenobufagin M-H;M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA;NA 415.2135 183.8 2;2;2;2;2 415.2136_40.5 2601599.857 2298261.215 1170443.561 1335000.439 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1503217.803 1408774.097 2734641.871 2467435.053 2078875.346 1637452.089 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 1124169.635 1372853.796 2083433.428 2158601.949 1746261.103 1577685.86 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 1227583.488 1351683.081 2039222.133 2163211.964 1525337.04 1545543.07 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 1529842.795 1577843.103 2452724.668 2341953.053 415.2136_40.5 C03019;C05730;C09058;C09075;C17029 Phorbol 13-butanoate;Glutathionylspermidine;N1-(gamma-L-Glutamyl-L-cysteinyl-glycyl)-spermidine;Ajugarin I;Clerodin;3-Deoxycaryoptinol;Nigakilactone C;Quassin M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H Multiple NA;NA;NA;NA;NA 415.2136 40.5 4;4;4;4;4 415.2495_205.4 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 183546.188 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 501768.7532 0 0 0 0 0 0 155842.3793 0 0 0 0 0 210712.5829 225575.2215 0 168582.1079 163816.0147 0 0 0 0 262835.8727 0 0 0 0 224924.0964 0 0 253962.6992 0 0 1134804.027 386650.8908 0 0 0 0 162236.6437 0 0 0 0 0 0 0 0 0 0 0 0 0 340394.8483 0 0 0 545586.2827 0 128382.0411 321074.0182 0 0 0 0 0 0 0 0 383710.7124 149085.8809 246168.737 0 0 0 0 0 422619.3856 368937.2183 0 0 0 0 0 0 0 83365.52552 206993.1123 0 0 0 260990.7194 0 418501.7811 254531.4095 0 0 210885.2375 0 219188.5277 0 0 0 0 422780.4967 215572.0582 290607.5806 0 0 0 0 0 0 0 0 0 0 0 567246.9887 377055.9249 0 0 156398.8456 514086.4339 407966.7995 0 0 0 0 415.2495_205.4 C08005;C15289;C15290;C17156 Alfentanil;16alpha17beta-Dihydroxyandrost-4-en-3-one dipropionate;2alpha17beta-Dihydroxyandrost-4-en-3-one dipropionate;2alpha-Hydroxytestosterone dipropionate;Manoalide M-H;M-H;M-H;M-H Multiple InChIKey=IDBPHNDTYPBSNI-UHFFFAOYSA-N;NA;NA;NA 415.2495 205.4 3;3;3;3 415.2675_201.5 0 0 730973.3625 929952.8403 536424.0221 526900.4437 817295.742 839987.6745 863473.0436 764523.4383 962358.4015 816886.0338 540091.1498 778180.3762 886133.3791 764141.4654 634214.2505 0 838821.6271 887596.9067 821217.4013 725044.0046 781031.3643 885703.4255 480079.967 501908.8326 934491.1098 747112.0714 810020.1166 1574467.153 901316.3364 763995.885 752477.9489 820773.1705 862903.946 1654653.858 866724.0267 806293.5396 537126.4124 687270.8103 620268.2583 693569.6194 0 348758.2699 315680.3941 283114.8583 0 847059.4406 0 1023536.257 1292548.407 0 293523.1024 287742.4662 811967.188 864212.4051 1372834.302 656985.3915 850483.4519 658701.626 665974.62 464453.9247 637596.2801 854931.6752 740498.3435 0 982798.766 755646.7215 672542.2869 703383.9635 909951.8101 723343.8452 373905.9343 446890.4474 0 735159.46 634233.5128 934418.5386 679432.6132 739519.0558 964012.5062 776807.9213 0 907187.2784 683675.193 797138.0074 720747.3365 0 891659.9256 475038.2174 0 1037520.475 305543.4375 441727.2033 0 0 903470.4628 1048046.109 1190045.666 1275754.795 0 132086.2104 782641.9568 743225.2624 902247.6455 895374.657 608056.0303 826013.762 710721.9264 863878.2767 730334.1656 738239.5703 654987.2747 863379.6158 604748.4448 630658.6296 663698.9321 808928.7752 691773.7275 736737.165 571122.0895 313665.7765 566469.9084 767622.9494 0 709336.0435 969566.8748 797005.8697 612457.0459 880567.1332 768689.5425 518280.3135 784250.3334 619220.1638 667665.2823 392104.6406 793141.3619 0 799514.3132 690233.2459 341663.7314 0 1294823.416 1179183.39 0 998590.6119 941050.6591 1075410.761 384367.4057 407845.0258 645403.6708 601445.5342 696833.3039 736253.6296 0 663253.725 998825.0553 1225344.707 710695.2319 606254.0274 0 522667.9311 729592.7008 905372.368 795156.6082 727762.0824 585690.3094 553029.4601 0 708436.9577 548519.9377 592723.2415 827691.5458 0 0 0 664034.7099 0 0 726198.4485 0 550436.9008 668279.6515 1094646.397 640620.3229 0 0 1273501.378 0 963347.1874 0 415.2675_201.5 C17989;C17993 Istamycin A3;Istamycin B3 M-H;M-H Multiple NA;NA 415.2675 201.5 3;3 415.2856_243.5 0 1390260.686 3166591.044 0 2060495.188 1954185.236 3190485.718 2528785.943 3137281.548 3234564.338 2651377.252 3025335.402 3297863.679 2910074.049 2099240.649 2690796.184 2888946.064 2681344.476 3660767.86 3846434.184 3544561.976 3569668.307 3658353.402 4255004.487 3261480.037 3665761.578 4964131.541 4651623.517 4086369.735 3676673.374 4012383.909 4425453.034 4305484.766 4462200.221 4104462.429 4175626.469 4129703.061 4554921.712 4177212.494 5077371.007 4703884.139 4133302.119 3019320.41 3653700.601 3950964.776 4229399.817 0 0 0 1756446.62 1185659.927 0 2997833.719 3327547.483 3514403.316 3091541.849 3531964.205 3745106.511 3242104.071 3709906.415 3713372.783 4320774.862 3991793.495 4417136.797 3290721.152 3421808.466 3597760.552 3887499.882 3841340.624 3401540.758 4161790.728 3777870.581 3670345.189 2628530.283 3630103.841 4049986.219 3951633.052 3587115.776 3382303.024 2920078.345 3663370.337 3453862.49 3627520.043 4062970.97 4458619.432 4074268.899 4219679.78 4002992.417 4574133.764 4542503.476 4590368.396 4291737.054 4438605.893 4229802.92 0 0 2849504.52 2690556.456 2178904.532 1589213.221 3388290.065 3890855.403 3922279.831 3839736.412 3689574.865 3683058.378 3751055.912 3509794.523 3782048.797 3503903.68 3251077.632 1672300.152 3444536.062 3203077.747 2909443.254 3558193.287 3879581.266 2789389.521 4332911.138 4191320.146 4269909.326 4276581.909 4464258.481 4539814.297 4026574.082 4147530.632 4244697.671 4055090.149 3665260.845 3596699.855 3712404.867 4499313.021 3265687.276 4714867.14 4528596.38 4814083.537 4425110.566 4369609.874 4347981.22 3312490.524 4694389.266 4088296.655 961624.0245 3041485.966 2891159.528 2507989.122 2213821.865 3105139.343 2848968.163 4000818.464 4352436.69 3581737.864 4427228.945 3134446.791 4145429.304 4039726.936 4043172.508 1894223.593 3836772.686 4149297.072 4214755.59 4355151.558 3174514.99 2926798.235 4277815.623 3779059.419 3411893.453 4381069.359 4226934.425 3679759.571 2594753.053 2914085.09 3842498.327 3056430.827 3999086.094 3034566.161 4503634.105 2833791.157 3085432.656 3043892.547 4353765.242 4388324.936 2934562.915 3668664.845 3705722.796 4139376.251 4590202.954 1989852.593 3041676.936 2457344.753 2404478.209 415.2856_243.5 C14634 Methandriol dipropionate M-H Unique NA 415.2856 243.5 3 415.3045_255.3 250220800.8 93375072.8 105392802.6 103911476.1 45890605.04 48405473.68 73396625.79 73108966.48 75070945.94 71298655.25 69204710.23 69783010.32 79109282.2 63874529.46 75562719.01 67537912.57 67592242.61 69507768.99 74938235.4 79152027.75 68911062.96 66424602.69 74824259.59 80551463.07 49547352.5 50149800.56 74104684.22 71343135.76 62571514.39 65575777.5 72771006.48 75537276.12 76432966.52 76477266.65 74488795.08 57537562.41 75543215.88 78410058.98 79961403.49 76498858.32 90538450.52 93490198.05 81610513.61 78930721 46786447.9 46929019.68 111726311.5 107697455.6 82698569.1 66355407.18 125984206.4 129105775.9 13453194.47 14950381.42 93084990.01 89278698.1 79933878.59 82362062.99 88486076.58 83899408.52 81844711.08 66158956.24 91968394.66 70822978.7 62490303.74 74019790.9 89619668.93 122514317.5 74541558.87 81514480.99 87998076.26 73197168.56 19724145 18719527.96 83601564.71 97086862.99 74117108.99 99840755.71 68789009.55 63942935.37 81107783.05 86580437.03 65695535.7 93211976.41 76422859.47 92910284.19 77607795.5 91036877.83 81736144.27 77500847.81 92661667.5 100929937.9 17978664.66 14722576.82 121577699 123986688.7 60309971.87 77970327.21 110556803 109888632.4 6349981.177 6693918.179 77268235.91 88590338.97 98935074.55 90558062.82 90105096.09 108978351.7 80732603.83 85670915.26 68991862.07 58874123.99 57218907.24 62260280.76 68105631 84438971.17 89519074 68736365.35 76840884.15 86338016.48 16451988.76 16496682.35 91879733.99 97942010.57 95589898.47 76551961.31 84268306.2 82149217.17 108317541.3 86044632.99 83810772.07 88821540.52 93055330.71 92040230.61 93496638.87 79874918.89 86876847.06 92416260.05 95734771.82 100713437.8 10302254.21 8542159.134 109207626 106473143.9 67591686.78 65919392.57 105775654.1 105614418.1 23794897.19 24487191.93 73864855.15 75018848.57 67194998.5 87898350.28 82589290.84 72016952.76 70746307.52 86107172.69 75050268.18 83557566.33 67708005.99 64520066.87 80641553.91 109557111.4 71551903.26 90879906.75 82829327.13 30446138.38 30578477.97 72652402.72 65544365.92 65023143.47 72178424.32 75085316.73 88268625.24 93903586.87 71142452.22 93673109.2 149866474.8 75416820.05 81307876.8 82635598.85 74869278.11 100461837 83343397 23661366.89 25803723.25 120779027.8 119404390.3 75883361.41 157666603.8 415.3045_255.3 C19728;C19839 all-trans-8-Apo-beta-carotenal;8-Apo-beta-carotenal;44-Diaponeurosporen-4-al M-H;M-H Multiple NA;NA 415.3045 255.3 2;2 415.3192_225.8 6756658.032 8238865.08 7463823.56 7598451.251 0 0 0 0 0 0 0 709839.2858 0 557531.5021 0 572634.5197 0 0 0 617700.2596 598774.7839 0 0 849601.2531 0 754146.6949 606782.9662 0 0 0 0 511245.9315 0 931617.7994 958950.9225 0 0 617830.2916 0 0 0 0 0 0 0 0 6794198.525 7295618.087 6059124.24 4267279.912 6937840.224 6953219.253 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 6838303.516 6082688.698 3770960.029 0 5958470.099 5504501.306 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172360.474 0 0 154095.923 0 0 0 0 0 0 775120.7205 0 0 474264.5627 754062.7098 0 0 0 0 0 0 0 169728.9896 0 7622313.492 7476790.993 5999208.513 3612080.433 4280380.743 4436429.384 0 0 0 0 0 0 0 0 0 0 932523.7895 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163062.9595 0 0 0 0 0 0 0 0 6746198.463 6435196.171 5831976.804 7933023.844 415.3192_225.8 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 415.3192 225.8 2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2 415.4584_256 886968.5742 103868.0598 1756147.515 203312.1923 123540.7782 157876.3731 325047.8962 288120.0021 337507.137 304847.3901 280878.0414 327718.7224 327165.629 271364.9253 313134.0324 275552.276 299251.7732 287642.7122 334505.6349 325081.2589 299352.9959 271378.9966 296577.3157 292241.5354 184543.102 181107.6587 303935.7052 303561.4536 228272.6608 218151.0738 266779.7195 305266.8061 294424.8586 312387.3449 325241.7172 196436.7667 307119.6804 291563.3888 310769.5977 270865.6206 425567.009 380692.2268 335100.7153 289922.2651 104577.186 133764.9496 1177141.312 248785.9132 167961.0797 0 1223789.211 2094688.386 0 0 422991.1194 373808.969 248864.321 255102.3958 392704.7196 344916.7045 320151.2101 260674.4696 255110.5178 228585.3998 189447.2769 254230.0968 296484.6175 397463.3786 300496.868 351611.6398 314283.9029 245196.0357 336900.5285 0 334904.7587 381061.8834 234658.1927 346354.2922 243360.8778 199836.0818 267725.5532 340855.3161 229423.5866 337719.8316 277337.4921 333516.715 206963.1057 335197.9616 265172.4136 307733.1324 372876.1614 448842.9265 0 0 0 0 0 824147.2385 2041421.28 1801443.451 0 0 283234.16 298109.1828 350003.2808 300748.8252 276255.6355 469564.715 236634.8332 319495.466 287714.0224 175477.6892 144028.4037 150374.1189 213901.7611 292403.7531 270613.7537 261356.0479 277820.3031 269346.5331 0 0 368670.3531 330873.7504 340801.6467 337131.3529 304996.3905 310642.5444 431890.4019 358812.413 276977.0915 308040.2832 369259.3731 365708.165 314643.9283 325241.4809 259332.6603 338741.4119 320517.5731 382590.555 0 0 0 0 0 0 3450576.053 843764.3244 0 103546.4289 283676.4327 278448.4103 87533.00906 362229.6988 289860.4485 214699.2388 232917.4741 272537.8995 249571.5497 324703.4552 245748.0009 194368.135 254864.126 323436.1588 256467.3579 327357.3879 323584.8028 0 0 306805.0169 288670.0223 227068.9691 228482.7861 278941.4838 292829.5065 391350.3356 284364.4422 382198.9606 783471.1263 236470.0661 321052.7582 295604.9026 251629.6323 353993.1215 285768.4911 0 0 0 183753.6782 0 232273.6332 415.4584_256 - - - - - 415.4584 256 4 415.8059_24.7 1318254.854 0 1356404.69 670847.3351 2463142.244 3653791.877 3101822.69 2574933.544 4142045.247 1627064.178 2435925.987 2333808.351 1499732.144 3355026.734 2683195.523 2910190.984 2176870.175 2457289.698 2926293.007 3634660.869 4094082.333 2597966.595 2703674.505 3214616.216 2842680.246 2436834.06 2241719.981 2398936.207 2793597.868 3158862.704 2499154.957 3551699.4 2056105.006 2071035.949 2237871.888 2351652.597 2880536.859 3436350.508 3262046.633 2847657.66 3195294.049 3142247.118 3693763.177 3285597.397 3578135.196 2277389.54 0 807998.6721 0 0 1782787.376 1142002.842 2040262.214 2726708.59 3752675.493 4024293.027 3387124.307 1816508.918 3668884.701 3262566.14 3446623.983 3012032.134 5136224.331 2094904.714 2060064.474 2179882.895 1233307.227 2411788.947 1292220.731 2420171.003 3373186.052 3732107.809 2622840.771 2409008.558 1951777.144 2737509.584 1965486.426 2346736.997 2729830.804 1624656.826 2652187.289 3104380.31 3425339.94 2097738.421 4454535.692 3912287.172 2497127.925 1778413.987 1659049.26 2973644.445 3596629.908 2339114.806 3071302.183 3057481.685 1823113.487 605453.1385 0 0 1248072.001 2655512.401 1804748.613 1665991.625 1835553.891 2079722.785 2064062.678 1790295.511 2735604.632 2550179.655 4045887.395 2146382.382 1788739.729 3729439.667 2422969.552 2778320.855 2186365.601 3022680.597 3141661.513 2860394.064 1995299.443 4172525.739 3194756.803 3173531.933 1877599.206 3422568.819 4203668.625 2536478.972 2384690.248 2568036.668 3598950.272 2956304.136 2911260.314 3545482.691 3106589.002 2624456.317 2915281.052 2204353.503 3966535.433 2886728.328 3396090.734 2120719.809 3218437.616 2952774.626 1998851.486 0 0 0 1444050.879 2529266.475 2603810.702 2995759.786 2635072.778 1840737.965 2757953.493 2589834.003 2273736.415 2914738.483 3392123.951 2418819.421 3750682.448 3150833.801 3809575.221 2874701.565 2814799.417 3142040.519 2418177.53 3479668.212 3041689.186 2887592.057 3405046.932 3971369.766 1607506.128 2898931.386 2380560.214 1999234.809 2453614.527 2909670.096 3292870.242 1925769.107 3148754.243 2584500.869 3407185.542 3801693.406 3693262.686 1506403.143 1451885.058 3631171.438 3109201.817 1526794.135 886033.7637 0 2517147.174 415.8059_24.7 - - - - - 415.8059 24.7 4 415.863_148.8 0 0 0 0 0 0 518160.4109 300656.692 330869.942 226827.4997 219630.6023 407365.1757 149183.1103 109760.3491 472848.3148 296632.1717 481295.8473 461114.5504 331068.304 646706.0367 337135.8465 182364.0109 394017.2894 193664.2784 248204.9794 167328.4567 236288.7644 179881.1273 460866.3327 418220.6315 290849.2662 91805.93924 254274.6434 342542.8896 397469.7069 122463.4706 201668.4136 369603.917 537131.7352 381597.921 298446.0699 248764.3531 203373.9375 0 177917.662 365384.217 0 0 209294.0345 139075.9887 88084.32188 0 390488.3299 395866.7931 494337.3285 126497.0422 406280.0928 285316.4611 454585.1406 336662.512 466039.1556 332576.4906 232011.9229 0 289055.475 270610.9024 478523.1284 157820.2356 348478.5951 352083.6008 316815.1561 485580.69 206297.0967 116589.3469 220580.345 191499.0232 223605.9803 546143.8022 522590.9344 496818.0175 377294.6668 464542.9353 213266.7539 436046.5164 268065.3608 258685.0924 383748.5767 158442.6362 236702.8255 418953.0909 354856.8949 322007.0528 248348.3248 403951.2389 0 0 0 114530.1452 57035.95809 122276.7412 354987.4328 349727.5806 171344.7886 203058.8674 243473.4127 268305.5846 298103.1057 359018.2398 431999.6847 408842.6358 280828.9937 538223.1646 183246.2998 240790.1642 439049.1039 323775.5518 448484.3865 322105.8543 399338.5171 474419.2911 418978.1469 727517.8229 339371.8281 535886.8089 250628.2901 235303.6278 300723.6219 256187.0534 81396.28104 358412.6184 295264.2131 532390.0745 404021.7404 296616.5189 229606.0057 152560.014 331379.0502 183412.7948 209189.3427 324761.2972 371625.0659 422051.3532 46499.46862 0 0 0 0 0 558583.2733 590981.2028 454323.2661 479790.3512 190879.1711 603387.62 393866.1134 336327.6198 450613.0826 95357.70196 544764.0614 388295.7443 395131.7924 144145.3978 437622.5192 149341.0706 0 210470.7772 289122.7998 337985.6076 298894.2563 0 0 0 0 0 0 0 0 0 0 0 0 0 196680.5741 0 0 190281.0385 0 0 0 0 91995.79602 415.863_148.8 - - - - - 415.863 148.8 4 415.9609_26.1 1202440.102 0 1114727.864 790001.145 0 0 1425111.181 0 0 0 0 1558319.285 1402061.283 1819145.231 0 0 2080546.433 0 0 0 1438977.833 0 2444584.843 146843.0098 0 0 0 0 3393458.803 0 0 940475.3043 1587934.759 1686623.922 0 1319093.091 0 0 0 0 0 2896616.465 2411728.974 0 0 0 0 0 1560718.403 1345085.726 0 794836.1039 0 0 0 722691.5841 2305240.12 0 0 1746755.729 0 0 0 0 0 0 0 0 0 1614415.925 0 3269738.423 0 0 0 0 0 0 0 0 1491493.966 0 2954132.219 418266.0253 1837255.818 1958346.88 0 0 0 0 0 1743183.528 0 0 836058.6839 684362.7005 1183213.645 332614.5996 821770.9304 1167260.406 0 0 0 0 1301412.685 0 0 0 0 0 3701450.563 0 0 0 0 0 0 1151422.008 767708.4998 0 0 0 0 2562114.54 2802008.927 2113624.956 0 0 1435293.298 3107614.485 0 0 0 0 1516066.505 0 3831612.824 0 0 0 0 0 0 664594.4112 855755.1324 1112421.515 0 752694.195 0 0 0 0 0 0 0 0 0 0 4590168.001 2117934.887 0 0 0 0 0 233339.3536 0 0 0 0 0 0 0 1374214.418 0 2157147.969 0 0 0 1967646.177 0 1163604.06 0 0 0 0 0 1819678.799 1033654.715 1764603.277 1956306.432 415.9609_26.1 C15639 CITCO;6-(4-Chlorophenyl)imidazo21-b13thiazole-5-carbaldehyde O-(34-dichlorobenzyl)oxime M-H2O-H Unique NA 415.9609 26.1 4 415.9834_42.8 0 0 0 0 0 0 847273.4612 0 1848379.274 1244739.369 0 0 0 0 0 1297456.058 0 784132.8737 0 0 855951.5801 1410646.003 962513.4871 0 0 0 1368606.736 772675.9315 0 0 1753747.872 0 1145162.236 0 1194884.846 1246742.536 1512590.95 1248458.327 1646058.172 0 2126580.977 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1602416.9 0 0 225092.8219 1053329.041 2465064.424 1362460.038 0 1700103.353 0 1241165.462 1048386.648 0 853746.1316 0 0 0 228666.2035 1640161.331 1047045.315 0 0 1536310.172 0 0 0 1220795.25 0 0 2957991.789 2060167.908 1360487.62 2051864.156 0 0 0 0 0 0 0 0 0 0 0 0 1200530.848 0 2457499.427 2956182.149 3911796.329 1325057.697 0 342381.635 0 0 1134844.834 0 921466.1233 1404365.145 0 0 3766235.333 0 0 0 2916023.817 0 0 168487.6461 873395.2644 620521.643 2625091.202 0 1342122.097 1217814.59 1548067.12 1683617.449 0 2463192.754 0 1818525.931 229189.9005 1891987.231 0 0 0 0 0 0 0 0 0 0 0 0 914562.5466 0 0 2836501.174 0 927405.6251 0 1795644.411 0 942563.9319 0 523421.0881 688591.0319 0 201320.65 0 0 1486977.26 0 2425279.872 1706562.447 0 0 0 0 3347536.181 3673017.577 243321.3866 1727083.606 1052795.493 1184239.697 1358288.93 1734264.033 0 0 0 0 0 0 415.9834_42.8 - - - - - 415.9834 42.8 4 416.1554_43.4 0 0 0 0 0 0 644975.4188 0 1429467.849 1196305.101 0 0 0 0 0 1229951.87 0 596474.1871 0 0 431299.0577 1771958.635 1532961.153 0 0 0 1252684.129 547028.4275 0 0 1860203.873 0 981947.0164 0 684385.1937 1317781.202 1840502.301 1828351.827 1800831.229 0 3591139.689 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1184839.976 0 0 776176.3305 1588326.624 3063153.4 1368894.584 0 2003913.51 0 1804494.047 495100.5789 0 992612.4758 0 0 0 632329.3528 1161310.4 951885.5565 0 0 979908.0664 0 0 0 1328829.939 0 0 1470231.178 394965.975 1957313.276 2232121.706 0 0 0 0 0 0 0 0 0 0 0 0 972968.2853 0 1449114.668 2478976.811 1713728.095 1347221.584 0 621046.2082 0 0 1859317.254 0 946868.0442 1072171.732 0 0 1867735.641 0 0 0 2152849.408 480166.164 0 557377.0676 1159444.03 836480.2712 1563879.355 0 1617302.825 917977.3902 1024490.33 1466070.575 0 2123448.756 0 1858596.706 1055530.03 3547893.579 0 0 0 0 0 0 0 0 0 0 0 0 985907.0196 0 0 2238712.301 0 1026646.065 145891.5944 995667.0156 0 1246896.136 0 866016.9377 1008568.102 0 639623.8673 0 0 1545403.796 0 2515928.792 1652960.736 0 0 0 0 2376371.12 3338094.666 642483.5108 2054372.068 1242215.367 1265589.466 1543917.433 2289591.001 0 0 0 0 0 0 416.1554_43.4 - - - - - 416.1554 43.4 4 416.2162_183.6 0 1436028.643 671968.0619 963933.9977 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 725435.2402 0 827589.8736 855872.7601 920103.3477 1077643.631 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 32971.39215 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 986033.3328 1072690.647 893016.9424 723085.9691 797560.936 776598.5569 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 758658.8068 0 850724.6887 829526.1637 797710.2714 881508.2744 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1054678.631 1211558.798 1287342.346 0 416.2162_183.6 C08179;C16951;C16969;C17847;C20035 Methylprednisolone acetate;6alpha-Methylprednisolone 21-acetate;11beta1721-Trihydroxy-6alpha-methylpregna-14-diene-320-dione 21-acetate;M-Predrol;Deoxyschizandrin;Hellebrigenin;Bufotalidin;Magnosalin;Arenobufagin M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple NA;NA;NA;NA;NA 416.2162 183.6 2;2;2;2;2 416.2689_278.5 1749898.572 0 1461468.358 1556413.767 1642607.504 1674266.407 3189068.746 3987837.714 3391945.093 3375450.118 3676401.206 3072308.693 3123204.042 3294419.228 2744481.435 3360845.714 2851998.7 3640489.084 3091834.259 3694244.006 3664441.147 3579871.448 3436792.812 3561449.118 2009519.13 2154689.364 4132415.834 3570935.85 3454141.593 3209328.081 3726005.844 3534988.395 4249187.825 3528137.135 3782576.776 2893522.837 4121098.227 4452930.563 3680419.837 3984226.302 3459362.845 3871254.811 3308956.193 3385446.036 2114375.593 2218625.744 1345080.998 1492115.342 1648397.637 1609476.161 1595353.524 1099385.364 1882537.517 2273296.35 3069806.202 3230202.076 3045826.209 3676021.181 3516199.454 3351240.959 3690639.87 2472411.525 3957346.315 2124791.036 1290241.45 2607015.551 3880551.871 3702264.133 3066014.662 3270645.436 3597800.342 3447430.301 2445843.907 2445920.546 3175003.725 3713934.961 3397294.99 3521878.033 3541239.3 2558130.397 3922620.015 3694756.723 3214217.139 4076515.46 3435321.95 3970372.073 3751073.618 3599872.835 3553205.69 4087662.425 3935785.793 4241950.767 2153841.991 1825332.641 1334557.678 761297.7276 2492594.805 2478195.03 1335164.555 1312020.621 1610393.764 1863638.198 2631145.185 2671286.875 3051443.958 3546603.128 3697026.596 4290789.71 3585016.656 3481612.583 3335538.851 3189156.415 2980948.685 3197357.088 3339434.667 3801139.757 4143869.367 3577311.255 3787776.397 3591849.803 1777387.516 2167525.365 3307568.022 3834094.398 3339093.908 2902882.968 3175352.6 3628870.159 4213679.595 3328897.402 3797347.482 4052295.716 3674683.912 3677652.337 4236252.123 3207517.05 3874891.642 3623505.197 3226673.005 3870471.702 1526548.274 1189031.679 1403824.438 1089065.656 2211247.758 1521087.071 1471320.152 0 1994079.147 2048937.969 3725508.144 3626845.715 3476758.37 3876548.676 4085407.245 3921974.906 3889659.367 3438842.765 3687005.26 3450307.25 3946932.346 3277598.647 3670647.8 3321197.999 3254039.037 4288970.797 3575429.928 2250431.212 2325867.228 3472898.078 1770858.497 2667889.324 3105382.993 2960033.435 3969413.25 3060335.604 3644130.497 3478429.3 4302940.345 3299014.158 3020016.111 3053111.012 3134962.97 2649286.208 2167425.236 1496917.36 1336569.375 1832221.126 0 1983059.495 0 416.2689_278.5 C10576 Cannabisativine M+Cl Unique NA 416.2689 278.5 4 416.2712_200.1 0 0 578446.8068 0 206854.6986 217682.1032 250960.1085 245955.2975 230153.048 202912.4735 213666.413 182781.0988 299980.4312 245626.1545 203990.7674 229517.7198 179876.8102 223329.7339 199644.9675 292870.7481 255186.5275 194025.3696 223098.9471 225146.5455 178559.513 187235.888 243983.8225 243334.7196 234215.3789 361253.4785 272380.2643 233135.5142 288833.0667 248752.2885 228098.4414 400349.2442 230247.5377 232034.3833 231112.9278 246184.876 193096.6642 0 166800.2614 222639.9109 125319.2961 333560.5135 369439.8847 433997.5959 895104.1672 923902.5583 778412.9269 0 151532.247 269521.4302 273093.5629 609887.8379 0 220533.0829 163488.6997 427799.899 154979.9306 161293.9126 773159.2137 0 243845.9241 133564.8797 305817.3708 266639.4881 92933.76775 104037.5223 145315.3959 113250.0242 344056.6318 148035.7644 105126.5103 266597.4602 93323.2257 155884.463 155393.2043 111219.1457 180495.4974 145384.9754 199129.7064 130057.4232 126738.158 392539.0107 219846.1613 104883.2158 185393.6083 413858.7985 408998.5126 150469.8767 329875.0387 588734.7606 744207.6377 901435.1771 526155.3112 643490.1777 0 222053.6688 0 195024.0868 408547.9324 162341.5809 122920.2753 318251.6961 172131.4758 334447.4469 93150.97878 75665.98551 226858.5057 93512.01417 69709.39618 216881.2681 106203.8423 90110.56625 132266.0472 552327.2587 306939.1221 364237.911 116731.832 354003.2996 584586.6113 65465.99396 528326.0218 311290.3404 457373.5669 564342.912 323926.9746 183796.9743 427269.9418 141981.3611 949065.3862 559111.5587 669860.7959 312562.5697 723654.673 278990.0374 296424.5847 88687.79008 864515.4485 307530.231 373972.2163 335560.8207 346864.8881 220590.1243 865575.1993 0 311242.6772 332333.9236 415284.6058 339944.3871 718825.6339 309367.0354 676915.0328 57310.53623 398914.277 180975.997 0 556351.3261 288926.9315 0 323804.7273 104663.4557 383541.0046 470144.2145 644545.919 447587.4045 89075.1073 199427.7235 41468.75667 615147.0045 78956.4995 98213.14789 582541.6656 469426.2192 335568.8456 187473.9799 119872.9119 436494.3232 40814.20878 616812.9472 289647.436 311139.6199 409399.5893 0 384344.8511 293148.8729 0 521100.3735 0 416.2712_200.1 C10576 Cannabisativine M+Cl Unique NA 416.2712 200.1 4 416.29_239.1 0 0 0 0 0 0 0 0 0 0 0 579827.1107 0 0 0 0 0 0 0 0 0 0 0 0 0 325750.4494 0 0 0 0 0 0 0 0 426522.0535 0 0 359369.2596 0 0 0 0 0 0 531301.4313 0 0 0 0 0 0 0 571573.5161 0 0 0 0 0 0 0 0 605263.9141 0 0 507816.8054 518476.5753 0 405216.8317 0 1907180.861 0 0 120208.6085 0 0 264258.2996 583667.8003 0 0 0 0 0 0 0 427204.007 134524.3522 286657.0695 0 0 0 300691.8835 0 531860.3979 0 0 0 0 0 0 0 713261.177 251072.4845 0 0 0 390651.0659 0 0 0 0 549488.9944 477838.9405 717190.9107 0 0 0 372502.1103 0 513242.325 0 485320.1299 443974.1422 442060.9591 304666.0538 0 0 0 2012850.533 0 0 0 288196.5999 492616.5239 0 0 376899.2066 0 0 273719.8426 568316.4652 407969.989 320028.9449 0 0 0 0 0 0 596818.6233 0 696539.0257 0 0 0 0 0 249071.7487 134561.5797 0 0 592359.8596 428814.7186 0 0 506336.9379 0 0 0 164776.6756 376933.548 359405.2477 0 374579.7603 430127.1457 1468904.194 542556.1975 533548.4483 508312.5959 720939.8248 448955.8436 415586.592 240531.3487 425720.1093 482176.1289 523707.6508 737895.5172 536685.1612 0 0 0 0 416.29_239.1 - - - - - 416.29 239.1 4 416.3025_264.4 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 2137814.588 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1278309.177 0 0 0 0 357522.6519 0 0 0 0 2515596.036 0 0 0 0 1721010.709 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1698898.402 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1534661.452 0 0 0 0 0 0 0 553853.6755 0 0 581084.5289 0 0 0 0 0 0 0 0 0 298836.3359 0 0 0 0 0 0 0 0 0 0 0 568602.0815 320313.8129 947607.191 416.3025_264.4 - - - - - 416.3025 264.4 4 416.3078_255.3 61460362.38 22896372.19 26164964.66 24993852.26 11371546.85 11985033.36 17867244.22 17753418.11 18185148.44 17350251.9 16928159.68 17247911.92 19432049.77 15646598.53 18671106.21 16497205.86 16709722.8 17241365.55 18109415.11 19303828.94 16857496.08 16396378.91 18196014.83 19396277.35 12328159.84 12320961.36 18323328.51 17651259.25 15217990.53 16023119.23 17660909.63 18426336.02 18763648.42 18820969.83 18195089.81 14065715.05 18504456.26 19649842.8 19688096.6 18628273.77 22467889.48 23739288.15 20001711.61 19319692.04 11475428.9 11545156.09 27047732.1 25964908.66 20260616.12 15839556.06 31224270.48 32057009.78 3293377.157 3697075.195 23106234.95 21799430.32 19691274.14 19680181.3 22107885.11 20815282.22 20228119.74 16492588.6 22539248.38 17532404.16 15176107.7 18253531.49 21843145.53 30083086.82 18241346.03 19894762.51 21133742.89 17918153.19 4580932.16 4592003.725 20398789.46 24113306.12 18138033.29 24194413.64 17044772.41 15923433.75 19537950.23 20908054.94 16249197.01 22623573.36 19070958.2 22465538.99 19271426.25 22339882.05 20091492.42 18990687.51 22865349.5 24806897.63 4365914.081 3522951.771 28380275.84 30809029.27 15435888.86 17622462.58 26640492.29 26270441.98 1453119.541 1568300.909 19376322.35 21955567.22 23954048.85 22411023.95 21959400.22 27083691.59 19750056.84 21235139.45 16656006.47 14525230.13 14283575.78 15291489.67 17041207.31 20918103.51 22373151.47 17084457.02 19027983.54 21189916.35 3816161.438 4295290.565 22374131.2 24129385.91 23034260.71 18867085.13 20151045.68 20262741.11 26913905.53 21252248.47 20242539.29 22121589.89 22702008 22254801.94 23076588.78 19626482.73 21167379.21 22505979.01 23596371.65 24357526.62 2320865.838 2261079.283 26499998.76 26565550.88 16917054.28 16226234.1 26340449.13 25611514.88 5223001.103 5282546.318 17870383.41 18349461.39 16303354.54 22020664.9 19958000.39 17678988.75 17186087.95 21059926 18833687.49 20703742.86 16576125.25 15630361.3 19725998 26533510.28 17500163.62 22273324.53 20001896.95 6900179.436 6743998.79 18042708.9 15694157.59 15926541 17669053.33 18067061.16 21839237.45 23151493.95 17485760.41 22685931.24 37580196.9 18246331.28 20107645.49 20276753.99 18345718.07 23862438.11 19990477.09 5077773.028 5563571.087 29585589.68 29192730.38 18370005.51 38114799.78 416.3078_255.3 C19728;C19839 all-trans-8-Apo-beta-carotenal;8-Apo-beta-carotenal;44-Diaponeurosporen-4-al M_[-0];M_[-0] Multiple NA;NA 416.3078 255.3 2;2 416.3228_225.2 1838295.868 1894801.438 1712651.467 1695794.987 0 0 0 0 0 0 0 71997.68865 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168538.776 0 0 0 0 0 0 0 0 0 0 0 1645712.798 1393147.296 1511365.084 1007263.324 1707408.729 1419083.699 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 1678744.003 1723500.827 746759.9522 1073294.099 1351937.193 1391192.375 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 1789759.829 1741717.173 1282335.132 1066303.663 1199567.768 1253562.458 0 0 0 0 0 0 0 0 0 0 461405.0686 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2014681.36 1581551.479 1576850.844 2241451.877 416.3228_225.2 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_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] 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 416.3228 225.2 2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2;2 416.6628_30.5 1001204.548 10354168 8387242.204 7821567.078 0 0 680583.5601 527939.5233 606512.2609 0 0 0 0 0 714677.0447 0 872015.2727 671098.0091 655783.7537 1766024.845 0 0 444400.6282 2609990.328 0 0 961678.6026 1225637.48 689381.1859 869108.1378 0 0 0 0 0 0 0 0 605465.5867 343464.339 0 0 0 0 0 0 3390431.876 5765488.087 10155321.73 15846154.93 6586093.746 8615113.821 899449.6794 870707.9093 1089788.733 1076039.123 822211.3747 1225317.884 1319303.362 3118919.123 987635.2559 864299.102 1600208.291 877474.2379 509399.4666 825174.8401 803436.409 810866.6341 694949.5066 1871044.793 1043800.363 1130561.203 943278.2128 873417.6499 701373.1898 0 1149336.336 1300482.264 1006861.176 1162586.018 1655149.737 1260480.663 0 2247935.414 710488.7291 1230388.368 900223.5567 913909.6522 1091844.606 1377151.109 763323.1553 2130454.152 666455.7784 1440388.251 6844110.794 6631127.388 13485020.81 14719194.02 7207128.996 5063106.07 846298.5646 1062595.148 695943.8262 0 1982415.159 473091.46 616735.6159 1683115.122 0 0 1225574.015 744660.1463 0 288264.6235 953072.8848 1248102.838 1031756.201 868401.4392 0 1335421.789 658128.1214 562474.1857 1160117.618 1100506.484 1293095.347 0 1097115.476 0 0 1845505.95 2389460.413 1297337.753 736733.3753 1410959.059 0 2134582.413 969702.0826 572363.1338 464696.478 1828705.71 998681.2782 1522299.638 6284592.2 5608559.802 13095217.46 11137879.03 5144674.786 6516275.121 584392.8214 570979.1622 0 519642.54 901921.5213 1353759.024 877574.4374 0 576717.5887 0 1053644.136 0 0 0 0 0 0 902762.2734 289651.8021 557353.967 636816.6176 316223.0258 0 0 2003690.061 0 482816.1068 0 0 788426.3288 0 0 0 303736.8579 517653.4048 0 1695075.68 0 0 6156999.955 7578456.795 11728614.11 509548.1231 416.6628_30.5 - - - - - 416.6628 30.5 4 416.7523_76.3 0 0 0 0 0 194284.968 344859.5955 289479.2396 260639.1646 342185.8201 325601.695 243509.0581 261768.9987 319396.399 304374.7001 277178.6554 282652.8955 325294.2142 321036.1463 308333.4025 184702.0046 226271.649 180311.1609 260286.5986 210531.2926 201110.523 291031.747 185158.4918 279970.1031 306897.891 330032.439 297959.0818 270652.5785 350191.5919 276537.0936 169038.9692 234103.3921 238385.3551 223410.0939 264608.0112 222961.0457 174149.3721 200601.0607 257723.7327 0 0 0 0 0 0 0 0 294563.5214 304382.9568 386028.5162 414644.3167 368352.9984 472689.0396 417281.3533 240826.9555 474309.4067 353569.0852 0 149393.2142 207172.6842 0 339775.9307 0 295539.5883 306417.8985 353549.8524 279890.9985 210334.0829 184262.0931 297351.2153 260823.5036 279592.3552 360972.3945 334312.4674 267968.5051 367464.8149 0 215100.3556 270330.1381 267252.8831 144518.4896 282281.7479 282399.549 265903.9128 0 181466.3855 169455.4745 0 0 0 0 0 0 0 0 294513.087 291883.7235 278440.508 356402.9681 297453.6685 325930.5096 329484.5572 338388.5913 0 0 256623.0701 248012.8992 234225.3158 304627.2834 318804.6694 387561.0423 254645.5875 283335.3672 304513.7941 290639.2413 160316.1002 228105.0843 247383.4431 0 158449.1819 770024.6192 297106.5707 246012.9917 133141.4609 102225.1852 265351.2152 0 239487.3577 323004.358 211644.4577 311175.7323 343960.8763 318430.4667 199802.1821 233792.4185 71744.14673 121964.1312 0 0 0 0 0 0 305348.0346 351964.1439 383034.8802 502042.1806 403439.7007 332885.3808 288776.4607 0 382137.3117 273441.7591 319021.6626 283526.828 0 272565.3435 211259.4099 313523.9123 173815.0793 300175.0097 280130.0741 335684.4227 369873.4951 0 110424.4427 0 160853.5032 123103.3132 0 0 0 188127.01 0 160172.0372 0 0 307373.2809 0 0 95048.57874 0 0 0 0 0 416.7523_76.3 - - - - - 416.7523 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1293479.487 1117103.236 1553551.181 1344257.313 1613485.941 1056896.521 1097430.077 1541819.003 1175045.511 1341621.741 1106830.008 922164.8099 1346468.422 1367841.117 1467381.36 1764532.762 1242911.599 1820461.559 1935412.005 301337.3747 341736.5216 0 0 0 0 1312985.693 1534786.229 1740042.312 1368050.129 1681380.285 1345354.841 1649164.261 1470849.038 1476233.063 1532249.333 1992733.002 2028988.441 1730473.724 1208891.221 1474672.326 1215303.841 913991.2419 1616436.231 1238789.666 1497697.785 1296992.723 1249828.074 1469231.278 1362172.043 1165074.142 1200640.926 1786328.896 1079513.524 1323816.747 1548512.661 1530164.628 1319808.436 1460943.899 1281287.655 901684.3864 1130557.685 1309375.741 1324339.319 1507107.667 1345017.492 1675044.426 1586751.919 0 0 0 0 0 0 1268125.584 1173859.853 1521009.07 1672961.986 1072149.017 1270227.308 1284339.367 1562740.585 1956595.723 1231915.167 1167371.462 1166154.941 1429274.125 1150694.343 914538.7517 1191808.077 1410242.668 1662318.808 1252430.99 2019429.953 1790364.878 1296075.087 1339718.337 1553849.197 1176271.736 1405089.276 1529445.375 1523222.714 1420382.313 1114848.247 1433935.831 1311070.657 1160052.452 1326940.43 1743904.377 1384432.76 1543958.357 1387658.126 1964841.827 1458424.915 1849590.167 1542948.751 0 0 0 0 0 0 1574094.35 1380222.205 1835743.489 1545328.681 1164288.36 1505631.173 1757147.869 1365069.8 1787770.409 1334892.812 1180400.852 1218747.503 2005397.999 1417687.492 1703311.606 1531463.83 1374319.662 1515285.602 1281163.677 1354115.643 1292995.952 1405323.639 926781.7854 1208461.267 997509.2407 1020628.416 896961.2792 614565.3845 1596265.206 1248004.577 280067.1448 1078314.358 1078193.028 988796.6382 1374055.496 1426456.904 1104707.404 1774463.107 1902481.675 0 0 0 1640577.703 416.8934_52.5 - - - - - 416.8934 52.5 4 416.896_145.9 475248.3964 237566.4738 151919.9757 198982.1646 789432.0243 796559.6934 716183.9537 268830.0226 210170.0319 472461.6559 158165.0981 194543.7006 166812.2077 173784.6119 616870.2985 334447.6827 1157512.464 980801.2519 159231.0596 283234.4678 800777.5757 266850.1756 886314.8826 264258.286 866339.3756 556663.597 481543.5511 504213.5413 271894.6344 455516.8928 551819.817 607561.0041 375373.1707 422118.0122 901426.5967 593472.5867 108241.7252 746866.0289 290924.0373 536384.158 482307.7797 0 0 584081.7013 0 0 332567.7902 249280.0645 186401.7517 218115.1345 397088.0789 285690.4608 412091.0094 88779.50096 322709.1728 133074.7305 759596.3816 478741.2362 0 534992.1207 184397.9209 618719.1025 944747.3588 750693.6683 283520.3111 487955.5898 758304.1132 710337.3832 547434.3123 379332.5147 328556.6779 792670.6718 206625.9956 346085.9724 165587.3127 350077.8013 579652.2527 790801.9633 550043.0249 388285.4682 820207.9639 658859.8836 331193.3437 362294.2898 571722.2349 747645.6373 106508.623 182093.6715 809406.7001 504514.2664 312919.89 539880.5293 520988.7057 518753.9614 214079.676 89497.218 218592.983 0 0 0 772501.9212 576340.0122 645914.8075 594814.5766 0 534349.4441 785376.3567 775160.659 758946.3762 0 652639.8779 0 621516.1028 487273.0059 0 0 752935.7382 463562.2644 518117.2001 677211.8142 917375.9515 892936.3612 537485.8093 672875.5902 609953.0749 605645.9198 405544.3522 724831.8165 426106.6756 495100.8026 416756.663 663041.3327 532394.5037 739837.4961 513429.55 671506.7538 686096.4887 413444.7029 616094.4047 546332.4343 702709.7003 411169.296 0 0 0 197310.8962 0 0 728774.5215 734706.793 566915.018 909323.1344 624605.0728 893365.8383 506487.8908 774767.7403 374710.4733 647766.4675 853742.8576 782722.138 687032.4133 491265.1165 0 0 557502.9714 488703.9319 562993.478 934958.9385 599278.9716 456926.0764 420699.0174 540815.5361 502481.0364 258110.5434 228613.6791 492110.956 471073.6558 561582.869 0 517663.1987 0 568402.1763 0 571948.5668 589518.6553 413336.2691 604002.8174 0 0 0 432030.9298 416.896_145.9 - - - - - 416.896 145.9 4 416.9364_21.3 0 0 0 0 0 0 219495.8108 0 0 0 0 482946.9818 0 0 777256.6332 0 664683.1129 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79635.4296 0 50219.34715 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157878.6195 0 122630.9631 0 986952.5893 0 136908.6325 0 149026.994 0 0 0 0 0 0 0 0 800475.3826 384944.667 163886.861 458339.8581 486803.0096 0 0 0 0 1125623.407 0 0 0 0 0 453642.5659 0 0 0 225139.58 0 0 0 0 0 0 0 0 0 0 0 0 0 899699.6443 0 0 79705.26141 77497.94607 0 0 713708.0719 478205.0245 66689.0609 0 495267.7709 437782.5183 180007.0625 56210.4776 0 92854.29855 0 106601.6971 0 74539.54694 0 1267715.189 0 0 0 606687.4814 0 0 0 0 0 0 0 0 0 0 346845.8988 905387.359 1443092.359 0 0 0 617636.1592 48172.52734 0 86656.41112 382696.8233 0 80816.84868 329959.8074 98561.88665 1059279.523 0 0 0 0 0 635661.6442 0 0 0 0 0 0 103030.0583 97035.32462 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 612446.7025 91784.179 0 0 0 0 0 416.9364_21.3 C18464 Fluopicolide M+Cl Unique NA 416.9364 21.3 4 416.9488_222.3 0 0 2094907.743 1690579.251 0 0 0 0 0 0 0 0 0 0 0 306739.0776 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 600342.8592 0 0 0 0 1589058.826 969202.2317 494046.2956 1610149.061 2005034.615 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 0 0 1103288.664 1409867.487 373344.5628 0 1652901.509 1674503.298 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 1118861.716 1100893.408 0 0 1749251.31 1886043.863 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 672661.3445 697333.813 458946.4448 0 416.9488_222.3 - - - - - 416.9488 222.3 4 416.9768_42.7 0 0 0 0 0 0 4039302.308 0 11292645.78 8200166.919 0 0 0 0 0 8481057.383 0 3363606.322 0 0 3167071.46 9496410.165 5927342.218 0 0 0 8982648.939 3403065.664 0 0 12535638.97 0 7037931.904 0 7715230.676 8121225.006 10733458.45 9081683.749 10826758.52 0 16730354 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9943740.604 0 0 5102125.604 7934221.576 12398496.35 8823035.331 0 9223442.744 0 8581703.886 7678171.444 0 6515156.897 0 0 0 4543639.553 9305964.539 7836761.645 0 0 9691688.145 0 0 0 9941312.862 0 0 14067295.83 11630770.32 8816387.925 11321560.19 0 0 0 0 0 0 0 0 0 0 0 0 7974525.154 0 11252614.01 12430070.87 14496938.33 7874867.028 0 4880386.585 0 0 8118546.699 0 7035149.888 7578272.476 0 0 14749714.03 0 0 0 13084001.05 1635769.115 0 4787730.734 6654505.049 6056993.715 12224720.54 0 8668731.677 6957012.743 8721418.476 8938181.009 0 10863573.3 0 8922476.987 4164312.184 9695985.462 0 0 0 0 0 0 0 0 0 0 0 0 7162983.347 1390920.447 1623632.033 12925400.82 0 7014341.701 1894249.962 9869590.916 0 9156988.456 0 6139184.842 6846124.502 0 5472758.806 0 0 9339614.743 1657802.666 11631422.64 9240086.922 0 0 0 0 14153865.03 15464077.12 5105602.836 9394465.838 8328072.157 8074852.383 8871216.399 10181231.99 0 0 0 0 0 0 416.9768_42.7 C08076 Sulconazole M+Na-2H Unique NA 416.9768 42.7 4 417.0093_27.1 2066023.54 0 0 0 1392992.688 1863137.847 6235206.67 1216135.617 1106266.723 2849123.331 1091776.364 1598161.102 4092488.033 1294202.219 1636417.047 0 351981.8081 0 715110.4966 1296106.347 0 1144747.143 2064612.196 851017.5049 1650566.506 1446803.294 1998883.479 252974.4025 905965.8416 942202.9083 811751.981 232779.1969 0 1379775.47 443103.2752 1698721.405 1391725.689 2090290.565 1333416.371 860847.2176 1082592.715 1198152.913 2121288.068 1003045.387 1836445.711 849946.5026 0 0 0 0 0 0 511747.3054 669546.581 1835312.84 254077.8365 1544827.881 2463254.911 1190170.596 2335668.053 2469690.204 967641.2781 1222381.546 0 1554854.886 0 0 1240985.374 576037.2094 1309464.692 2913258.078 1628245.141 0 905263.8421 833414.2934 0 2134180.937 503964.3958 0 4393107.303 1012121.545 0 1455063.474 1330099.607 1254755.858 5177291.146 0 0 0 952113.8094 0 751915.2985 615975.4762 1144773.486 0 0 0 0 0 0 0 0 2460601.7 1410827.724 4671091.668 0 1909926.598 0 1252146.055 864787.347 1441614.499 3204204.617 161948.6888 1957088.255 1174729.005 0 1285960.975 0 1222243.245 1089941.43 0 1592679.911 1119948.461 1293661.374 1533437.467 1368980.14 1936948.75 0 1284108.902 1443130.962 0 412131.34 1283931.535 0 1888088.482 0 2049475.833 787132.4538 0 0 2035618.27 2689354.036 0 0 0 0 0 0 0 0 0 974809.1815 1026409.182 841767.4951 1164697.808 1703942.083 1706686.346 2118636.029 828161.6313 1740514.378 1933249.741 1018891.226 1711852.376 822084.9815 2870986.87 840714.9012 720877.5818 93464.82786 0 737191.6423 646375.8404 2162335.087 1486063.733 2525238.779 1424941.155 742408.8136 2768082.268 894927.6853 0 1532979.729 3411178.976 1260333.864 2575988.461 1391635.221 1310374.056 1821593.114 3818262.607 0 0 0 661801.7986 417.0093_27.1 C18851 Flucarbazone-sodium M-H Unique NA 417.0093 27.1 3 417.1288_203.6 0 361147.6928 0 448049.5587 0 0 0 296437.6709 0 0 256905.0587 220614.4155 340653.2445 275400.1214 438674.9799 0 311882.8265 0 373074.4721 338186.5437 0 249836.5683 0 316816.8052 89642.96988 82341.73551 0 0 269508.238 264853.3597 0 332039.7961 0 335382.8451 0 0 262609.5929 0 0 345815.7354 0 210148.1523 179336.2239 0 0 86954.96999 169546.8417 138542.4667 233388.3056 111364.0475 327031.7773 219026.6917 0 0 366560.1065 343488.1252 271792.6765 0 232155.7371 208196.3473 0 0 0 0 222260.7174 0 276249.5242 0 244542.4005 296965.9439 254144.8117 246061.6642 0 0 234106.8857 361691.1793 258748.6025 404428.6178 253381.3466 221043.0064 371169.6473 362188.8691 212087.1447 299900.3335 247497.2343 284609.3081 254236.8109 244557.0948 226250.5417 213526.5481 340892.3437 348236.3036 0 0 97379.5378 158878.7335 45391.71254 88131.19614 153470.6293 124413.6155 0 0 0 331414.3155 0 0 0 0 0 0 269503.0952 219752.611 258427.6998 235948.1269 0 247596.791 313981.6672 0 0 268570.1461 0 0 0 0 314286.4505 0 0 0 0 357143.311 0 0 0 0 304178.2023 0 315965.1589 0 0 383209.4881 0 0 171906.4229 182549.2419 116807.2307 246074.9332 329766.6926 296547.9457 0 0 251222.0975 282111.6138 0 0 0 0 226984.4937 227405.4423 0 280653.9399 165434.5747 0 237818.1372 0 0 277293.154 0 0 0 232876.6853 0 0 0 149833.0833 288979.0346 285807.3626 169484.0619 0 588125.4423 0 0 0 0 0 0 0 0 176265.4971 288991.0073 291684.8604 0 417.1288_203.6 C06446 2-N6-N-Bis(23-dihydroxybenzoyl)-L-lysine M-H Unique NA 417.1288 203.6 3 417.1597_43.1 0 0 0 0 0 0 13261601.15 0 7946441.018 6954396.031 0 0 0 0 0 6770432.895 0 8021122.278 0 0 0 8239520.235 7086274.439 0 0 0 6495524.272 0 0 0 20967863.93 0 5955929.75 0 5881726.803 5588683.605 17388198.01 8175206.659 9088048.043 0 33572182.81 0 0 5320955.855 0 0 0 0 0 0 0 0 0 0 0 0 0 6140307.466 0 0 5201729.369 6171958.431 36152016.01 11924556.88 0 16049983.07 0 15185567.69 5474323.742 3234741.875 15697944.98 0 4079368.166 3818923.377 5634640.787 16438194.71 15645442.36 2875260.317 2844961.232 17719064.14 2887881.317 3627171.06 2848611.039 27325987.63 2866119.179 0 19946135.8 11809026.82 17371485.37 24272312.84 2862784.601 2866092.731 8886721.505 3020323.547 4143886.341 5269282.617 0 0 0 0 0 0 12097685.49 0 1697318.284 14959383.43 13563322.22 18169357.18 0 4202453.034 0 0 29178732.23 0 12555613.06 13963312.06 0 0 7537678.535 0 0 0 14360495.75 6492296.476 0 6245123.272 15095189.43 11714401.09 20158962.91 0 23455745.54 12235343.4 14747217.82 10837544.23 0 13398155.2 0 12100602.61 15229063.83 27925041.98 0 0 0 0 0 0 0 0 0 0 0 0 11578752.85 1056202.635 2473832.843 22308956.82 0 13011425.49 2402972.173 1671871.041 0 14927745.4 0 11702608.47 5510268.481 0 9199540.188 0 0 15081059.82 1871471.228 16427943.91 10203155.91 0 0 0 0 22469391.78 46341307.29 6539321.149 16417321.46 4259157.643 10094765.51 5617612.753 12009603.92 0 0 0 0 0 0 417.1597_43.1 C09027;C09037;C10904;C11812;C16604 Akuammine;Aricine;Cabucine;Lochnerinine;2-Hydroxyiminostilbene M+Cl;M+Cl;M+Cl;M+Cl;2M-H Multiple NA;NA;NA;NA;InChIKey=FKCUOSGTQJAUQX-UHFFFAOYSA-N 417.1597 43.1 4;4;4;4;4 417.1641_277.6 68315428.79 61163461.73 43904923.71 40933376.96 44405879.04 49560046.04 70271325.7 75559956.13 51514978.25 60072436.73 79152740.82 80072735.17 80781430.22 70361874.86 83826408.34 49912071.72 76201412.26 66815753.53 88007410.69 91090096.81 55041698.49 45570674.91 60768463.18 92643936.99 54160227.24 54441610.93 57651271.01 49564846.25 80653810.34 73030966.37 55147957.66 88496307.38 51643195.42 89359852.65 75908135.94 51549489.47 55278311.39 59907665.29 57810482.97 94373442.88 35880151.32 78757226.12 71553204.22 57904449.01 49607325.41 46888962.69 50501097.27 47422953.85 52759913.22 51632658.47 44885010.27 49696136.12 42226886.66 46895545.04 80494472.35 75231157.29 70620183.64 56957540.29 89307659.78 81438156.55 55966335.07 52938085.62 43478205.51 40518273.42 61017924.45 44928292.71 72455724.69 56404439.45 41688496.68 84777445.85 70418343.3 75711764.94 47703297.77 48248012.78 43329972.99 69272688.31 64349515.74 83025312.58 77634468.64 60377926.33 80552682.88 82237116.61 72180448.68 90807581.53 85495387.23 92650896.19 64600379.25 63680595.9 55937970.53 65025684.7 93238240 89475755.01 47991552.47 39230108.57 41771415.47 49635420.82 55876996.61 70904198.49 45123308.98 47618525.07 41262338.78 38787948.18 57715546.47 90755521.39 63546064.56 52861182.89 56340806.16 67963740.89 92162421.91 64101071.23 79821541.22 78326412.78 38604314.14 75986733.03 49420611.33 59743481.17 93608739.94 87094577.82 55179659.11 96069389.21 49600185.16 38860025.86 50109817.41 77642664.01 87859401.18 64990216.02 61128200.76 58915585.82 51249166.54 95086212.09 52680111.04 64316701.48 61447239.81 62533844.45 92691956.52 52092425.08 92525910.73 58902041.34 65478771.27 54074923.82 43551170.74 42769184.95 43133452.79 45155876.27 65548660.98 60207913.47 48619009.73 45371435.68 44538971.39 44329904.87 83749956.64 90581309.97 55486259.44 78222365.36 93143914.36 50981988.99 85339071.25 55345278.64 57448227.36 60379445.79 82291666.83 48260803.55 90010988.64 60198887.94 57788371.66 87953846.51 63290681.65 54818849.31 50664441.31 49748116.25 61964820.25 44622288.74 53299069.06 87966459.41 92122823.43 97356268.33 80338117.6 61091243.41 38835491.78 63060958.67 52905589.57 57013760.36 64055150.66 64703948.65 48217780.02 45871427.33 47187235.09 50851596.6 51046216.36 60279585.48 71153664.59 417.1641_277.6 C07267 Nimodipine M-H Unique InChIKey=UIAGMCDKSXEBJQ-UHFFFAOYSA-N 417.1641 277.6 2 417.2088_182.2 0 0 0 466614.8305 1263385.197 1247685.429 0 995592.5909 0 0 717902.0173 1541483.221 1984080.549 0 0 0 0 0 0 0 100487.0211 88123.21592 1277756.394 1496103.027 1066210.104 1241229.647 824545.2871 0 0 0 0 0 0 0 0 0 192035.6202 208231.0926 0 0 0 790000.0369 0 0 1773556.847 1728825.085 654389.7753 507064.1405 1306005.195 832766.8279 775187.162 732061.76 614894.1722 437733.5584 710130.0258 1101057.377 0 0 0 699966.6595 630084.6528 0 897145.0909 2444871.687 0 0 1126943.758 2495416.393 0 0 0 0 620430.39 606273.7369 0 0 0 2963017.977 105320.0177 1970433.894 0 0 0 340720.6727 0 590610.7376 0 0 0 0 0 1457412.963 553955.0811 530767.7501 363349.1613 0 408228.7814 2933593.292 715267.8648 777221.1341 0 503951.7665 0 0 670548.0945 0 0 0 0 0 0 278426.8085 0 0 0 376838.8083 0 533057.5535 0 0 398880.1249 487712.322 0 0 0 0 993234.1299 0 0 0 0 0 0 659429.2989 0 0 0 0 0 506428.2465 412208.0647 0 910166.1606 929752.1344 2935639.378 616660.1527 548564.3452 564105.1495 496647.3279 484084.6506 2092019.724 0 0 0 0 0 230687.6536 1718864.464 564808.2696 1589249.985 0 0 624045.6078 3960673.638 218335.4905 1883887.985 440059.8691 500653.0739 482838.1998 217447.7458 1862540.875 0 0 314926.4043 1315360.471 0 484591.7827 605746.094 475459.5393 435657.9298 0 867946.7352 0 715855.844 764677.8209 404010.4981 404286.9665 533663.4012 544590.6976 0 398712.4966 417.2088_182.2 C14629;C14653;C15180 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 M-H;M-H;M-H Multiple NA;NA;NA 417.2088 182.2 3;3;3 417.2208_261.7 1113266.334 0 0 902222.3698 0 0 0 0 4704658.387 0 262177.9923 1503598.764 2437612.956 0 0 102815.3958 0 423154.8873 0 0 0 480421.1581 0 2204885.932 2227754.772 667765.7071 1568082.448 790550.9237 0 0 1233105.934 429482.732 1846600.542 0 2318046.53 0 396873.1549 0 0 0 0 188776.2078 715001.0996 2811281.58 751648.3686 770541.9341 0 0 0 0 0 0 0 1656733.713 0 532790.3663 494603.0849 0 1438959.98 1291500.732 0 0 0 0 0 0 0 0 732567.8416 0 0 0 795678.6447 415062.7723 0 0 0 0 0 2609035.645 0 0 293972.5062 0 0 0 3018835.333 0 1731821.807 241172.762 0 0 1206458.629 830828.9596 0 0 0 0 4670545.866 0 0 0 0 0 0 0 503319.7445 0 0 775052.6661 0 1904739.684 432664.8809 384169.9197 514062.5632 612437.6269 0 1104491.037 0 553919.0383 578795.3614 727313.8796 980794.3599 527884.4388 2166977.419 1663513.254 0 1210953.311 832020.4327 0 0 0 0 0 0 736808.3212 443708.1589 0 0 484721.049 570716.591 537944.8014 617469.7319 0 0 1418751.229 0 0 0 0 0 0 1440499.518 0 1417128.265 0 0 248925.2357 0 0 0 0 2187631.859 69967.29145 458428.3901 246271.0331 0 0 0 0 175157.4305 0 0 0 336501.5536 0 0 3222771.5 0 0 0 0 0 1483569.9 806348.6848 0 235728.1092 0 0 0 0 417.2208_261.7 - - - - - 417.2208 261.7 4 417.2646_277.5 54455507.69 38468633.64 22140686.49 22211127 26936313.01 23823617.03 64745765.36 67844524.39 62081823.02 68013433.87 62327059.07 62482821.87 63156559.36 60825357.97 74321766.74 58033999.42 63000280.75 66656844.56 66509322.98 73293731.81 63505986.19 55059581.82 71080875.79 73630558.68 30660147.48 28525871.1 71480951.2 63973077.22 54918139.69 52878128.1 64285515.82 70713870.92 61793521.79 62798786.71 75904701.34 50995406.99 73732498.55 70566618.57 81564396.34 80573165.96 63663819.44 57383120 51702157.5 53896574.22 29341556.11 28276544.45 30263175.24 28222417.06 17557428.41 23807220.55 20970575.62 20346107.85 13370367.37 17983410.91 51303578.5 61870534.39 55983976.03 53571062.85 60933647.04 58940641.34 61755162.69 49751008.41 48857814.51 48874861.9 60316172.98 68623632.22 66608225.47 78151758.38 65503369.32 70334142.12 71673029.73 61202762.88 31759960.79 27943866.36 68133505.42 72149413.13 65887655.83 73714923.32 66156759.72 56392283.34 68337055.79 63871660.34 64901544.22 67488874.96 67540529.44 74389676.99 66860414.94 69777253.65 73381257.49 68470368.55 78975534.68 81238457.93 28094006.37 22938756.82 23615649.73 22405462.81 33832242.31 41488621.43 15491653.36 15306556.95 17862745.37 17338180.43 54765917.04 66374127.66 67891972.8 74045411.01 67318971.14 74404818.91 64606633.65 66088086.43 62832331.93 56341309.48 52396489.23 54679776.52 56475711.18 65333570.96 70320684.02 55375822.13 63657011.58 64255733.09 30925870.66 24042552.24 76110233.13 73295923.59 68280198.74 63406058.34 70230356.33 63421391.28 67512302.48 67368761.51 67040858.33 69881022.42 66802119.93 70666023.51 63172602.52 62761420.38 69563245.22 73972818.38 69275679.54 80918105.55 18764567.03 20457902.45 23574792.63 19680986.42 46974408.09 24184056.08 16394097.57 23175335.86 24635446.8 25095533.84 56896314.91 61189274.74 59608859.38 65668653.95 66559120.85 60363088.58 57551697.43 58545569.65 61184354.06 62789126.48 52876409.98 44870832.38 55858041.66 60626409.34 58031529.14 61114782.13 66109925.83 29461504.57 32296106.64 71496610.75 66646527.12 71273841.44 78440859.96 71195493.81 68413834.93 75938896.84 72503860.71 78246644.87 48364188.01 76093241.72 78765572.78 75741241.42 73160154.74 88983781.53 73966828.96 27918582.83 31184550.76 26799999.78 28000026.22 34860256.84 39458224.66 417.2646_277.5 C15272 3alpha12alpha-Dihydroxy-5beta-pregnan-20-one diacetate M-H Unique NA 417.2646 277.5 2 417.2782_277.6 0 0 0 0 0 0 0 0 0 0 0 54898170.65 0 0 0 43448372.95 0 0 0 0 0 45752813.65 0 0 0 0 0 0 37862058.68 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28530330.41 0 0 22496519.89 0 56069925.07 0 0 0 50558507.18 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 74583680.32 0 0 0 25769297.82 0 51324684.78 0 25074555.93 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 0 0 44526653.99 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 0 0 0 0 417.2782_277.6 C14156;C20737 delta-Tocotrienol;6-Geranylgeranyl-2-methylbenzene-14-diol M+Na-2H;M+Na-2H Multiple NA;NA 417.2782 277.6 4;4 417.2824_209.6 36183269.11 26759670.31 19477711.77 19668968.28 21290148.1 21180364.05 60873070.65 59337292.31 56281101.78 55297337.17 55728399.88 54176648.36 63936532.68 53120993.9 67618057.62 57331576.4 60140752.98 57931748.73 59302721.2 65403458.19 53096975.7 50502826.36 62774848.69 63184407.25 19889913.18 20300482.16 61864778.4 58816996.41 54898739.79 56186607.8 65594871.54 63489926.47 60894680.91 64453384.4 63395850.69 45530206.94 64534923.92 66380303.34 68263571.89 64869234.02 42609554.54 46582398.46 39247728.33 37543678.3 18465005.18 18923255.68 22266029.79 21813053.33 31592109.95 35340945.87 21540988.57 21725175.56 20708442.27 18536396.41 66288300.07 65218253.4 55616740.53 52896438.18 55340437.87 50922648.6 52715835.48 41523710.1 46299927.19 61399757.47 50788350.53 55321470.81 62102622.87 77949579.4 53046772.9 55393103.94 57886502.46 49621138.05 16454870.37 16418338.44 53522462.2 63334300.34 51914724.85 71790696.24 52580345.14 51116904.28 64898853.17 65173834.89 47064859.4 57886734.77 49113594.57 57438312.79 52958197.6 53089571.41 50520907.15 48131531.68 58656435.65 63446387.83 14659108.35 14017318.19 21901486.51 23189109.58 33393197.51 43663201.72 17911649.26 21550796.14 16611096.67 16685990.66 58327428.91 60733768.56 64683122.29 60886878.41 55423224.13 66794816.09 53217444.9 62916353.28 49129428.07 44211067.67 44250917.91 45323776.59 51641246.59 59672232.43 58141696.51 45366252.07 48671297.3 53099275.19 15882680.63 16215747.54 57306790.49 60284357.37 54475195.74 47006776.17 53936504.71 55102983.93 68004460.62 62276744.47 55833996.13 55008406.35 58883205.11 61118059.61 56792896.28 50674185.8 56128430.67 57707903.14 60249561.74 63770617.98 13383483.42 12319800.57 21596405.36 20233615.99 45099295.03 35936169.8 23380907.95 24227999.69 22278974.74 22185360.83 58244643.99 54973837.61 48014190.87 62924088.96 54716584.76 50769797.02 53975262.28 62221267.76 55011221.2 56478012.47 45148662.62 41340864.59 54146322.96 66905016.47 48086366.21 61245214.65 55564525.96 21219191.87 22875897.26 50576101.29 49693009.65 48437202.97 52397214.04 49865625.96 58786462.85 60015851.07 48294842.27 60667467.09 102051517.5 50986933.85 54348473.93 56075722.91 52564764.46 73254344.49 59655654.99 18786265.66 19435674.5 24904228.67 25252773.61 39555968.02 56773623.76 417.2824_209.6 - - - - - 417.2824 209.6 4 417.31_254.8 6996609.707 1810117.234 0 3137650.943 0 0 0 1199100.546 0 0 0 1376607.749 0 1054284.784 3005584.571 0 0 873996.6056 942946.5453 1631966.78 0 0 2293101.035 0 0 0 0 0 1506202.633 0 2330001.044 2036270.068 1858192.817 0 1333309.683 1121325.861 2341463.566 0 1476361.522 1942391.122 2226957.632 0 1373889.441 1398855.369 1044644.271 0 1933995.698 1800472.598 0 0 1656989.354 1422487.765 0 0 0 1043918.378 1598222.052 0 1546158.196 1766296.746 2836400.627 1017385.392 0 1682421.011 1349940.64 2274340.85 3395357.339 3963949.174 0 1855452.206 2517275.979 2254444.958 0 0 2310458.208 2342655.708 2826824.575 2307994.309 1119334.158 2333267.266 1677674.376 1696052.118 1358799.945 2088651.128 1771694.82 1478404.922 1072030.665 2117427.956 1283923.702 2125890.407 2607680.652 2555020.684 0 0 2028738.195 1931507.36 578680.1027 0 0 1891979.373 0 95421.34474 2100467.73 3340848.415 1859257.658 1992568.559 1840389.229 3319904.738 3262465.092 2137274.157 1512866.352 1515118.6 1449309.812 1218990.888 1860151.648 1437292.778 3729696.881 748271.642 1308323.57 1484356.184 0 552452.4733 1529615.047 2740652.625 1910139.804 1870065.038 1677403.938 2168127.913 2905264.513 2150534.448 1958007.753 1681679.848 1677586.617 2254198.408 3093899.585 2427673.995 1552891.899 3382714.946 2169223.511 2239039.396 0 0 1279311.509 0 0 834324.3798 1954728.147 2220066.109 0 423217.0204 2476767.046 1158501.231 1231228.263 3190125.759 2413468.076 1679644.383 1973110.974 2491772.994 1919506.656 2093418.824 1322675.721 2056181.375 2140961.729 2385623.185 1888824.981 2315026.148 2261118.834 0 0 2120403.774 1736801.601 1566999.88 1877967.694 1695519.298 2346262.06 1646343.467 1943007.308 2775120.681 3148986.378 2191060.989 1749960.992 2217271.45 1902340.323 2963247.458 2485384.213 0 266670.0719 2569753.552 1644064.833 1720442.555 0 417.31_254.8 C01694;C05441;C08823;C15778;C15780;C15816;C19653 Ergosterol;Provitamin D2;Vitamin D2;Ergocalciferol;Lichesterol;5724(28)-Ergostatrienol;Ergosta-5724(28)-trien-3beta-ol;5-Dehydroepisterol;3-Keto-4-methylzymosterol;Lumisterol;9beta10alpha-Ergosta-5722-trien-3beta-ol M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple InChIKey=DNVPQKQSNYMLRS-KQYMERMZSA-N;InChIKey=MECHNRXZTMCUDQ-RKHKHRCZSA-N;NA;InChIKey=ZEPNVCGPJXYABB-OSVVORKMNA-N;InChIKey=ZEPNVCGPJXYABB-LOIOQLKMSA-N;InChIKey=DBPZYKHQDWKORQ-JQDPPCHWSA-N;NA 417.31 254.8 4;4;4;4;4;4;4 417.3197_277.3 9811566742 7934404371 5685148250 5643706563 6229321697 6484872225 11570668129 11526814016 11617259912 11756601345 11185811314 11250529588 11449986578 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573994.0758 1494623.21 0 1931839.616 0 1964499.096 261966.7225 1779315.165 1723012.494 0 2682962.148 0 2665328.745 1636410.59 758555.8551 0 0 0 0 830664.3922 0 0 0 0 0 0 0 1238883.132 0 0 3487066.839 0 0 0 2117528.229 0 1866485.95 0 1663308.206 0 0 846910.7297 0 0 2500886.99 0 1932890.607 1686350.112 0 0 0 0 3867513.932 3561663.911 1010571.528 1906690.617 1519585.267 709882.3681 63718.75692 3497431.673 0 0 0 0 0 0 418.1613_43.7 - - - - - 418.1613 43.7 4 418.1667_277.7 15695068.36 12901180.5 8755213.832 8725597.629 8282079.825 8539161.481 13311301 18129247.18 11051802.56 18149332.76 17237191.86 18759226.44 17847849.2 15180540.74 17882512.86 13459067.1 16199133.7 16913693.62 19042118.51 20466912.78 20267958.74 9064296.467 13813449.13 17478750.69 10256069.03 10319844.66 18788044.84 17862940.97 14996231.56 15956981.63 9743077.265 19031033.43 15598194.48 19761593.58 18110382.25 13998203.09 12174382.24 8001807.36 13955796.77 19584689.59 10418437.91 15746255.38 15550855.01 14020564.09 8459086.247 8810528.568 9299187.235 8679434.287 11933280.69 10381003.74 11071003.33 7491064.088 10120429.03 9695351.627 18338416.7 17602832.16 17499738.19 16850105.82 19506492.13 18981188.66 17449462.05 15122876.07 10497211.08 8905158.469 14453328.66 10918653.76 15522820.72 15950127.33 12975445.43 16985461.69 15363589.8 16552083.36 8854347.365 9297435.264 11232483.92 19277913.1 16489066.63 15242284.11 16253143.16 10703844.3 16274119.99 15309403.33 13256112.03 18080463.04 16447493.88 18785063.39 16996076.03 18967763.75 14971303.01 18729218.45 17550595.86 19599886.22 9242207.624 8367911.539 4984916.882 5064726.699 9862279.452 12411476.07 5608074.54 6231191.913 8399961.75 8059223.401 14001247.86 17908608.38 19031720.7 15006371.81 13013090.9 10070036.7 17991487.86 18616905.42 16674107.62 16295123.14 10198809.61 16749016.09 12300777.14 14410199.25 19756712.72 18109516.57 10732562.71 19330237.58 10166457.37 9473773.46 12682557.22 17592137.14 20686111.49 14859475.96 13555673.79 14961106.53 15439428.97 18993674.87 12964331.2 15222952.79 18587350.5 16090090.67 18338297.3 15099515.96 19570270.68 13515340.18 14265270.21 13621798.66 8485169.694 8462668.746 7932920.638 7644860.096 13610374.26 12451018.39 9721323.27 9894786.782 9289842.322 8704325.514 18583638.26 19115562.4 15780399.61 20468608.65 20658236.61 10028283.24 17623999.1 15827819.4 18778111.22 16127250.66 18361096.39 11804889.63 19125524.83 16746564.39 14474356.24 19442397.24 18794762.65 9949153.815 9959232.384 12976432.27 15819255.7 11741725.84 14022059.53 17514771.75 18858368.14 20728036.25 16084282.59 12682906.59 11134111.06 17010893.28 10448995.11 14264425.87 11469379.68 14362386.13 9768851.71 7627359.463 8766903.111 6578941.42 6752486.423 8779452.408 12362272.18 418.1667_277.7 C07267 Nimodipine M_[-0] Unique InChIKey=UIAGMCDKSXEBJQ-UHFFFAOYSA-N 418.1667 277.7 2 418.2091_179 0 0 0 0 246577.2266 252107.9743 403705.6144 0 0 0 0 0 352201.2561 0 0 0 0 0 0 0 0 0 0 582219.2589 225450.5242 238136.998 0 0 170762.2538 0 0 0 0 0 0 0 0 226088.3651 0 0 0 0 0 0 299796.6436 302428.2749 0 0 0 0 0 0 0 0 0 1237340.123 0 0 247113.8654 902971.2663 0 0 0 889327.0224 222776.2491 0 935752.6247 1605592.13 0 0 736106.3908 0 0 0 725379.7316 0 0 2552600.52 0 1981082.898 877758.2081 773162.3243 780259.6168 0 0 455712.0192 969631.3366 0 0 210027.4191 158249.8602 1786218.863 0 0 0 0 0 477563.5221 0 0 0 0 0 142401.1357 0 199500.2393 168237.746 264266.4119 327936.3447 0 81882.32723 103598.7316 186023.8989 149531.0437 0 116121.2979 0 0 183870.3842 0 0 0 190063.0437 178686.6412 0 123536.6598 0 0 237544.7384 0 0 198317.1978 176160.3492 315214.9522 218561.4539 0 580747.1451 0 226916.6735 185951.8832 0 0 4162959.904 6317981.57 6091302.053 5631624.217 5197063.967 182002.7554 0 0 562368.6125 0 0 116425.3367 0 0 0 416747.4777 0 384333.3699 0 0 0 1251629.795 63069.91266 549409.4828 173439.8208 79971.12005 180790.8384 0 430237.5961 0 0 0 258704.649 0 0 0 117255.5436 100648.4298 0 0 34697.56683 224112.1986 0 0 0 0 0 0 0 418.2091_179 C10603 Lunarine M-H2O-H Unique NA 418.2091 179 4 418.2678_277.5 0 0 0 0 0 4343837.756 11308352.39 13781413.77 12011744.65 12091152.15 10080353.2 11302828.63 12034166.07 9812545.072 17557800.04 11415342.44 12378305.53 12429681.67 12823109.58 15275295.61 14972638.57 9858506.24 16313806.27 13484590.1 6512861.543 3609088.614 11915860.61 12770516.85 9706224.534 10133501.18 12831948.92 13754408.71 12761698.56 13255949.76 11721692.52 10737156.11 12340512.24 13288724.63 16084020.31 14620698.54 12240513.66 11005793.61 9315123.344 7650304.719 5882404.714 5397029.514 4739585.559 0 4830203.771 3728709.635 3312132.275 0 2783494.664 2975349.264 11956332.52 12587634.44 8927078.233 10980336.73 11336298.92 9584043.7 9822982.813 8610085.192 8653253.079 12928557.21 11087647.21 14094731.01 12266977.39 17048789.97 12841966.87 14426317.79 13716887.44 11734924.91 3633875.677 4483813.532 13270127.64 12480645.28 12179277.22 14804628.77 13016432.39 10662727.46 13682034.38 13663050.79 13030464.42 12979411.28 14982417.58 13953934.01 12383837.09 13602085.2 13474299.46 14576478.33 15683340.24 16582982.94 4936837.298 3939076.344 0 4827586.558 7445616.304 8020172.93 0 3327860.111 2997804.124 2766065.624 10068631.41 12701178.95 12944764.16 13893780.36 11652939.39 15134763.51 12258752.17 14068879.82 14600206.98 11698533.23 9635538.939 10157899.14 11994207.02 13390433.88 14074582.27 10481884.97 12846363.18 11825193.89 4960031.506 4529716.164 15067309.59 15286274.28 12875317.58 12717070.46 13435590.78 11960121.22 12724039.54 13011754.01 12758355.11 14197637.15 12738830.7 14014068.55 14673289.26 11550850.19 14226901.17 14130889.43 15019130.3 15632404.76 3243904.848 2851210.985 3655172.022 3995445.07 0 0 4030426.412 3954506.626 0 5031923.744 10517051.12 11990176.36 11949841.18 9150407.259 14251857.84 12436410.09 12382052.86 11367985.65 11982378.97 11979283.11 9866832.908 9112431.018 10265091.85 11928354.91 11244174.62 11266749.41 12451431.15 5670075.991 6474938.238 10105864.61 13139480.29 13863121.57 17690831.32 10108114.82 13525297.67 14665805.74 14721933.92 15718304.83 15192929.08 14853941.41 15577129.64 10510691.52 14196347.22 17815002.25 14990182.33 5354012.369 5855331.179 0 4218243.578 9268448.484 8633890.688 418.2678_277.5 C15272 3alpha12alpha-Dihydroxy-5beta-pregnan-20-one diacetate M_[-0] Unique NA 418.2678 277.5 2 418.2788_258.6 5612650.548 0 0 0 0 0 0 502474.1357 573167.2427 1417790.949 0 0 1457583.729 477087.4736 0 0 0 433837.084 559901.2878 801775.3553 0 0 0 0 439473.818 0 0 449323.3547 450524.373 0 0 0 0 0 0 0 0 412439.9725 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5043367.79 0 404944.4154 0 394942.3263 0 0 0 878323.9579 930238.8044 783859.8314 0 0 992886.844 0 0 405201.4643 0 0 0 0 4138592.363 0 0 0 0 1021723.546 11506153.69 0 13098588.75 0 0 0 408452.2509 5451935.69 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2308368.988 0 0 0 12674128.87 0 0 0 1497583.28 0 0 0 0 0 747677.8855 0 0 2387224.169 0 0 0 0 0 0 0 0 0 0 0 2548033.871 0 0 0 1389558.941 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6649372.922 0 0 0 0 0 0 1189948.251 1302991.516 1032318.244 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 0 418.2788_258.6 - - - - - 418.2788 258.6 4 418.2865_209.5 8330024.836 6790318.133 4618045.515 4419004.961 4802783.167 4645551.616 14424859.84 13716454.79 13113476.12 12704872.78 12876942.68 12539150.6 15049594.96 12083459.25 15812295.66 13050639.67 13944174.68 13590016.02 14083881.68 15236449.76 12483685.21 11185657.21 14303647.06 14722349.56 4426002.476 4431832.21 14068839.54 13880441.23 12710949.29 12644304.02 15209997.76 14288115.93 13999834.92 14780529.08 14773005.93 10266483.18 14612210.38 15205382.28 15826638.27 14867808.18 9656786.943 10034583.77 9022927.567 8576023.14 4032463.97 4019554.461 5046586.648 5204877.973 7315296.448 8077907.303 5416511.424 5424111.043 4048123.344 3216042.48 15785845.59 16083931.55 12334584.34 12111077.89 12614654.46 12112472.52 11353857.58 9740894.563 10844559.56 14691621.32 11894869.28 13316608.23 13711871.81 17427497 11794087.08 12052962.98 12927280.51 11704244.36 4124269.983 3616196.289 12179864.92 13943998.37 12734956.99 17007406.82 11615638.32 11900116.88 14093196.65 15300694.29 10641524.21 13839343.78 11604081.16 12231224.23 10642973.1 10487298.49 11846887.78 11553746.31 13703684.08 14583090.82 3519245.444 3519619.579 5767088.361 5802303.827 7602965.081 11808655.66 4598403.034 4782723.218 3189720.604 3559928.74 12911067.47 14413773.16 15684856.9 14112749.25 12597711.99 14687006.51 12252366.57 14758094.93 10948796.14 10555567.28 9847925.779 9919920.598 11871348.68 12183082.8 11660347.01 10692974.78 11089202.31 11741681.44 3141803.659 3060412.76 13538267.54 14089739.52 13006717.6 10640831.65 12318192.73 12879578.12 14768596.97 14662130.88 13442236.96 12310321.34 11881546.35 13948946.2 12238422.72 11490119.27 10328921.42 13150300.46 13981698 15161257.31 2566764.904 2465180.138 0 0 11071253.85 8687610.128 6021854.662 5470666.112 4302350.894 4958315.888 13208009.98 13661630.61 10622200.5 14621911.14 12023201.45 11232608.29 12149364.58 14689007.75 12664897.57 13196695.45 9865188.469 8763802.993 12016125.14 16645940.63 10733909.18 12786527.95 12978516.12 3864494.099 4423844.957 11934889.13 11591272.96 11624188 11375720.64 11549563.72 13841750.77 12513506.19 11262181.45 13941114.55 23167024.21 12108124.47 12625922.46 13158707.87 12107342.57 15987101.98 12989462.27 3587581.992 3982884.269 0 5565249.588 9537301.031 12861197.36 418.2865_209.5 - - - - - 418.2865 209.5 4 418.3161_277.2 22031519.7 15008225.55 7621876.226 3679313.419 1668652.849 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 2694421.217 0 0 0 0 0 0 0 0 362019.9411 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 529641.0675 0 0 0 451500.1239 0 0 0 0 0 0 0 0 0 0 628004.4873 0 0 0 0 1490791.257 0 0 0 0 0 0 0 0 296761.7281 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1503379.657 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1657160.062 0 0 11348741.42 8989374.028 0 0 418.3161_277.2 - - - - - 418.3161 277.2 4 418.3234_277.3 2470626422 1988253932 1422659771 1425622747 1576525167 1634285061 2929417172 2925622289 2938009086 3010858062 2836220552 2848194609 2893126166 2648007712 2970752415 2706513071 2682171499 2935410948 3047065104 3222505816 2913948860 2821881803 3135888319 3127967038 1792544472 1823449136 3061022684 2862369887 2715398550 2690463219 3000853385 3220323716 3180887912 3230877180 3113898676 2560343874 3131883234 3168338580 3245582948 3191171210 2853928003 2824064613 2561746663 2498548190 1679056162 1687880753 1655712417 1575719353 2041189519 2067616577 1680913445 1720800408 1584863388 1608787178 3043568418 3000973027 2889685405 3087341247 3155902705 3075188864 3113669019 2842310605 2934482346 2382275596 2477624793 2701122465 2793827914 3048636119 2859407645 2945864751 3003492936 2751921995 1647723642 1644848664 2909265793 3155502558 2685057314 2872026147 2676477110 2447979132 2774540691 2783159116 2641513117 3104905210 2874879348 3197431682 2911755743 3118172758 3022100174 2953373790 3209335296 3255130144 1625749520 1493226754 1593674443 1675634938 1961601962 2388804942 1627277105 1618869803 1425260682 1445098478 2867264909 2974199990 3117236407 3046614012 2918205397 3247779943 2817401665 2838141450 2612294945 2491764994 2498585439 2531296672 2621580159 2863399576 3024799200 2723226596 2831225921 2983226594 1681550101 1672858966 3077568959 3093805524 3024307684 2861403620 2932603316 2860036826 3035244541 2914366596 2885149994 2998794321 3101484270 3095359966 3060949333 2897825387 3041407829 3074979054 3126388384 3088136594 1522237393 1469636508 1602868345 1575312861 2209738335 2000276512 1614349071 1613798820 1649862652 1659538197 2928793689 2900989655 2790791345 3095378571 3096679564 2928172784 2807733230 2899204940 2884536238 3031340835 2855309402 2754255978 2968119363 3015927716 2926261767 3058581885 3089353368 1838391684 1816436064 2818328397 2618850357 2572726462 2847830113 2893132698 3048412264 3168191040 2801850946 2951330301 2162057761 2944569458 2984758987 3014128970 2891952749 3104243760 2839876166 1552296359 1674144996 1714854947 1710930459 2185501024 2465161589 418.3234_277.3 C06733 8-apo-beta-Carotenol M_[-0] Unique NA 418.3234 277.3 2 418.3777_280.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3402818.637 0 0 3993375.2 0 6357816.423 0 3885029.775 0 0 0 4392181.315 0 0 0 0 4349639.822 0 5419632.332 0 3539596.42 3889183.66 0 1762749.687 0 0 0 1867907.551 0 0 0 0 0 0 0 0 0 0 0 0 0 4277550.894 5279123.539 0 0 2644315.971 0 0 0 0 0 0 0 0 2728602.498 0 0 0 0 4178885.447 0 0 0 0 0 3797183.836 0 3684877.751 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5134293.181 0 0 0 0 0 5171557.747 0 0 0 0 0 0 0 0 0 0 2426504.485 0 3485809.933 2830052.908 6631405.736 0 0 3358215.645 0 0 3028713.471 0 0 0 0 3962869.909 0 0 3021525.371 6798149.812 0 0 0 0 0 0 0 0 0 0 1372243.993 0 0 3406479.214 0 0 0 0 0 0 5574231.459 0 5006256.508 6168698.306 3333002.871 0 0 0 0 4320986.709 1320772.483 0 3953575.125 0 5617241.869 0 6162560.84 0 0 2761325.238 2654157.643 0 5492782.24 0 0 0 0 0 0 0 0 418.3777_280.2 - - - - - 418.3777 280.2 4 418.4781_277.3 15286711.81 12768888.58 8764661.726 8244027.297 9264433.595 9624951.129 16928604.81 17233974.29 18218899.96 19512097.22 17179938.71 18383751.67 17179324.58 16726770.41 18899138.29 16705441.76 16606897.98 18390547.86 16552821.95 19306379.58 16197306.87 16386433.89 18862228.89 18778678.99 9837549.076 10564050.35 17532647.85 17126603.74 16409061.74 14953719.94 17750138.32 17750738.38 19361766.84 20622988.85 19111123.87 15916997.14 18119644.73 18163299.01 17911630.63 19974791.43 18115554.83 16868865 14294584.54 14079230.19 9228555.469 9616397.272 9823206.561 8729316.237 12328092.01 12313097.73 9335646.696 9840347.285 9548166.439 9124106.675 19111787.88 16223380.85 16721365.17 17992311.07 18605673.28 19268818.25 16071776.72 17193251.8 16190309.31 13375286.74 14207711.82 15323573.98 16424463.48 18129820.37 16576257.14 17028156 19108380.22 16760770.34 9899746.291 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183160.1826 0 0 157811.6171 267832.7785 139604.4117 0 41646.21289 219103.9086 0 0 0 209098.3182 326459.9673 0 0 281079.5272 277371.0626 215433.6647 303850.6231 287901.3958 310030.9751 381793.8403 268573.3311 250213.454 305189.8261 181176.7178 349991.043 0 297646.1984 255634.2486 131568.5604 0 0 0 0 214404.6619 116826.3473 253017.9249 467196.625 248170.5453 288593.3518 0 0 0 174973.3626 91250.23906 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 157738.1249 174741.6383 0 0 0 0 0 163503.6999 430417.9312 190603.2024 0 269589.209 249757.4359 166092.1287 0 0 181076.6585 242680.4392 338690.7609 258229.4174 236949.4715 189665.8324 0 0 0 186927.2881 0 151569.8395 169882.1193 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198936.2993 0 232373.5851 439452.0169 202372.6592 199843.1165 110183.3197 183870.5624 0 0 0 0 264293.1141 213198.1601 0 530247.2848 418.9708_104.9 C08001;C18736 Melarsoprol;Fomesafen M+Na-2H;M-H2O-H Multiple NA;NA 418.9708 104.9 4;4 418.9738_42.6 0 78591.29484 48969.24831 51406.31693 0 0 419452.1689 0 1220416.215 853442.3387 0 0 0 0 0 0 0 0 0 0 0 1323246.632 527554.6805 0 0 0 842112.2687 0 0 0 1731738.794 0 751879.5314 0 1239026.557 1164878.138 1318844.024 0 1199991.657 0 1891734.564 0 0 0 0 0 0 48820.93409 498031.6216 0 403575.9167 0 0 0 0 0 0 0 0 0 0 0 1607954.89 1144464.757 0 1130153.074 0 0 0 0 835745.9737 0 0 0 565265.8456 1170010.036 937743.9582 1882604.338 0 1221760.712 0 0 0 1270085.666 0 966957.1421 1710077.13 1300461.964 0 1180582.811 0 0 0 0 48082.82235 0 0 0 0 0 0 0 1047145.145 0 1583169.299 1578833.635 1460215.64 860237.1125 0 0 0 0 0 0 0 0 0 0 1722856.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1309913.797 0 1203514.642 0 1423268.509 0 0 0 0 0 106642.5714 115663.5528 317793.6035 0 0 0 0 0 0 0 1658147.658 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1535789.309 1671977.73 597094.0937 0 0 0 0 0 0 0 0 0 0 0 418.9738_42.6 C08001;C18736 Melarsoprol;Fomesafen M+Na-2H;M-H2O-H Multiple NA;NA 418.9738 42.6 4;4 419.0482_204.6 0 0 307251.9413 169089.4204 319708.6026 188100.9398 161554.39 0 0 0 0 246076.7276 0 0 0 0 126388.5548 0 0 201649.6447 0 0 0 410304.5627 0 111877.8507 0 0 0 39105.54406 180463.8327 0 0 0 0 0 0 0 0 80129.04764 0 0 0 0 0 0 308246.0385 433039.5803 0 0 0 0 0 304891.5466 0 0 0 0 0 563934.6721 0 0 0 0 0 0 829945.0433 0 0 0 0 0 283488.5501 302880.7571 0 0 0 0 0 0 324552.5333 0 0 0 0 0 0 0 0 0 0 0 0 0 379289.5677 362045.813 258329.1838 0 0 0 0 177538.5216 0 0 0 942735.654 0 0 0 0 0 0 0 0 0 0 0 0 0 0 57875.56603 188356.8668 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 63215.10188 0 104347.5435 0 240175.0308 382373.1085 0 0 0 0 90522.59487 0 0 0 0 0 0 0 0 335844.5636 0 0 0 0 0 0 727604.4133 0 184784.5085 199530.9593 0 0 0 0 511447.9552 170628.512 0 294011.2208 0 0 328250.7677 0 0 0 0 0 0 0 163347.7249 286284.3243 346511.1796 0 419.0482_204.6 - - - - - 419.0482 204.6 4 419.0612_68.1 0 3526134.812 2062981.896 2282048.123 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 2668968.34 2587955.412 4310943.839 1901398.028 3009760.64 3143738.07 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 2851469.665 2791960.385 1528378.798 1735125.116 3115158.213 2996277.621 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 0 0 0 0 0 0 0 2804119.861 2703986.453 1680272.618 2222075.356 2804631.257 2981510.709 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 683446.4976 0 0 0 0 0 0 3251917.688 3242692.208 1263203.891 0 419.0612_68.1 C18440 Ethoxysulfuron M+Na-2H Unique NA 419.0612 68.1 4 419.1508_183 774607.1728 7846503.785 4971858.484 4794998.44 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 713358.5777 0 0 3235823.502 3326909.138 3804550.882 3610788.238 3172143.998 3338875.683 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 4017748.225 3871174.826 3484072.459 3188837.842 2834577.871 2687565.876 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 3818167.947 3766821.774 5258186.691 4948934.258 3908499.601 3767900.183 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 4149389.274 3634408.289 4846134.692 0 419.1508_183 C10106;C10519;C13334 Morusin;Pomiferin;Pitavastatin;(3R5SE)-7-(2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl)-35-dihydroxyhept-6-enoate M-H;M-H;M-H Multiple InChIKey=XFFOMNJIDRDDLQ-UHFFFAOYSA-N;NA;InChIKey=VGYFMXBACGZSIL-NDDZYTDBNA-N 419.1508 183 2;2;2 419.1842_182.5 0 632155.2784 283448.7401 357089.1338 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295949.1112 285625.8636 386193.4629 449110.4957 328275.1686 240859.2261 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 412129.0179 483452.0139 483756.9425 424549.2318 0 302724.1176 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342281.2552 306510.4896 500348.6479 415557.5479 374836.3628 386921.2735 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 387681.1146 276180.1543 318553.3893 0 419.1842_182.5 C14636 9alpha-Fluoro-11beta17alpha21-trihydroxypregna-14-diene-320-dione 21-acetate;Isoflupredone acetate;U-6013 M-H Unique NA 419.1842 182.5 3 419.2361_289.7 610643.3638 0 0 0 0 416520.5934 171662.1034 654132.1954 938783.6589 1313855.552 1895215.902 1851810.561 1550249.215 1188121.58 1110546.077 1231716.889 1164300.202 1089548.372 914233.6139 1075046.973 944910.0341 1327025.388 970296.8907 1241659.177 2583398.711 3365776.534 1391153.785 755691.7702 1165914.036 1155300.369 963215.0782 1651128.241 945456.9511 1011497.89 2009543.224 984566.993 1477540.225 0 0 0 971313.0701 2405817.678 1550204.433 1182604.055 3121417.082 3728772.663 801681.8656 0 0 0 0 0 0 0 0 395944.625 883179.8793 522615.8648 1115485.804 1070049.246 730586.6337 1550737.512 2114523.351 1164386.484 0 0 794208.7647 1787622.064 1772033.132 216702.1826 518999.0872 1306308.293 1444977.424 1434520.208 914722.8532 490017.9344 0 1116366.911 0 348815.2421 0 0 0 402979.0985 1418649.433 0 0 0 0 0 0 0 2292332.859 2839602.736 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 410685.9588 1330228.306 850178.9069 0 0 0 2553465.479 0 1140269.245 882327.4219 1159528.079 0 0 0 1033395.641 0 2433859.348 1189553.718 0 1910716.717 631734.4619 988089.13 0 726085.5127 0 0 719707.1603 1067606.326 0 1647220.937 1541316.792 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 617415.2873 1877732.1 1063122.107 714594.7919 0 0 2756651.585 732022.2494 0 0 1282654.216 1321837.122 792515.7173 0 669196.4505 0 0 0 0 0 0 0 0 0 0 0 0 896347.9498 1651704.841 1623289.703 0 0 0 0 419.2361_289.7 - - - - - 419.2361 289.7 4 419.2438_187.6 0 1539457.036 0 1323379.187 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 1052881.63 0 0 1906791.313 1885004.23 1720781.763 0 0 0 0 0 0 0 0 0 0 0 599613.5221 0 0 0 0 575273.45 0 0 398931.4192 0 0 0 0 0 0 505725.4816 0 539698.7348 0 0 445722.5745 509794.2957 0 450877.3711 0 0 0 0 0 0 426423.9431 1543649.965 1737183.614 0 0 2071812.152 2171507.486 0 394832.0784 0 0 0 508781.7936 0 602713.895 530708.7606 0 536807.7017 532476.5877 0 0 419288.1996 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 454739.2313 657259.9154 678447.6169 0 0 1822759.569 1848739.385 1878354.131 1613860.281 1997774.838 0 0 0 785793.1848 0 0 744243.958 0 0 538011.4653 644431.4219 592589.2034 492425.0946 652191.9013 0 0 0 477205.8672 0 634412.3656 0 545856.2915 0 0 494823.2271 0 531147.7456 726362.631 598351.2391 0 670524.1002 745682.2624 0 0 701848.1962 566515.8866 617073.3501 685966.4631 639106.4559 693114.8533 2320426.982 0 2404246.217 0 419.2438_187.6 - - - - - 419.2438 187.6 4 419.2546_188.9 1138712.546 1615308.177 0 1107619.671 0 98483.8787 0 0 93228.56623 382516.7574 118680.9946 0 0 88768.22398 0 0 0 0 0 0 0 0 0 133218.9655 0 0 0 0 0 442962.6293 0 129753.2796 110548.9329 119895.237 0 0 0 0 0 0 0 0 0 0 0 0 810615.4312 0 0 618161.8048 854959.9393 0 0 0 103841.3456 0 163229.3763 0 0 0 114266.9205 0 405236.5035 0 0 0 0 0 0 135534.4054 0 0 0 0 0 151897.8695 0 0 0 0 227310.3174 159107.9976 0 0 129024.0552 0 0 0 0 0 137386.0752 0 0 0 1640847.951 0 456325.8627 0 772090.7704 0 0 0 0 0 0 0 0 195641.4412 128629.964 111095.528 0 0 0 0 0 0 0 0 0 107311.5905 0 0 191865.2714 0 0 0 0 0 259487.295 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1464136.879 955563.3198 823718.2379 495170.8267 410461.5098 102858.1589 0 0 0 0 0 0 0 0 106150.2954 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1332428.185 0 0 384152.8719 419.2546_188.9 - - - - - 419.2546 188.9 4 419.2624_277.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1641411.97 0 0 0 0 1943098.738 0 0 0 0 0 0 0 0 0 1314255.668 0 0 0 0 1832924.146 0 0 0 0 0 0 0 0 0 0 0 0 0 1345509.611 2726658.164 0 0 0 2087698.515 0 997353.603 1929735.341 1113511.649 2558513.945 2492435.49 1384469.291 1968815.37 5079494.389 2896204.38 3237296.167 1692400.772 0 3739878.856 1513245.485 1898857.821 1678660.588 1362753.598 0 1465469.683 1534175.899 1929630.881 2613969.772 2236370.565 1730130.304 1556877.756 1307300.511 0 1514004.284 2477280.891 1966546.28 1567030.313 1862164.492 0 0 0 790769.1685 0 0 0 1324494.588 0 1585520.629 1503885.366 2517750.307 2082516.711 3122188.795 1094655.664 2651012.871 2119183.845 2654408.368 5253295.416 1856663.088 1849170.746 4864904.549 0 1901061.089 1600474.742 1604728.232 924434.4699 747197.6801 1269395.965 2792875.344 2207335.709 3321615.504 1634592.869 2793492.088 1355380.068 1846676.83 2810924.679 2538597.617 2926175.896 1398986.064 1215058.018 3081897.174 2876677.611 3115451.075 1927649.945 2762331.91 0 0 0 0 798596.4445 0 0 0 0 1245123.399 1727938.11 0 3012927.609 1773952.275 2499758.874 1357980.813 2717844.066 2166718.373 1813111.845 2159089.599 1747136.49 1869774.666 579563.1676 1125716.479 1908981.438 0 2700795.089 2021088.274 656748.9478 2484793.667 0 2159700.811 3025211.788 2691664.299 1102619.471 1673084.117 1965625.654 3769100.979 1039598.19 2558794.36 2396344.747 4565935.42 2149763.628 2608384.836 3084033.488 263971.308 1108733.654 0 0 0 0 419.2624_277.6 C08638;C14667 Tingenone;Testosterone phenylpropionate;17beta-Hydroxyandrost-4-en-3-one 3-phenylpropionate M-H;M-H Multiple NA;NA 419.2624 277.6 3;3 419.2712_277.4 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 3203653.747 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 763062.1957 2757699.628 0 0 0 562764.2347 0 0 0 0 0 3646208.927 1086477.551 5606319.459 0 0 2489652.332 0 0 0 2216965.985 1448336.059 0 835093.4678 0 0 0 0 0 3726186.408 2074058.204 0 1965868.926 0 1402966.613 1560005.243 1187341.33 0 0 0 0 0 0 0 0 0 0 0 0 0 4857460.421 1487418.943 1486943.572 1170439.155 1546654.135 0 4365992.145 0 1872035.706 2973268.943 0 1520159.047 0 2794392.402 1379189.173 0 0 2684606.811 0 0 0 0 2029703.299 0 1219432.133 0 4019893.527 0 0 1747609.45 2268179.092 2735704.567 2543678.129 4004702.839 1383671.208 0 0 0 0 831082.3852 0 0 0 0 0 1384829.682 1791861.409 3199169.249 1156855.431 1669095.33 0 0 1324222.908 2149547.535 4939401.496 696576.8827 0 2224510.696 4912661.635 2623702.203 5427490.56 1922777.168 0 0 5952846.391 3110797.173 1856688.711 0 0 1360426.655 1413768.124 1160338.276 2191282.198 1567500.017 0 1568041.976 1930755.44 3045668.448 1474626.686 1213963.484 0 1245688.484 0 0 916058.031 0 419.2712_277.4 - - - - - 419.2712 277.4 4 419.2804_238.9 0 0 0 195568.243 2671605.549 2451606.136 5220087.304 5786003.652 5143490.943 4970494.302 3474084.089 4670565.3 3570574.342 4539368.267 4106968.046 6645525.759 7690525.614 6705174.314 6679113.866 6220917.244 6289782.742 3532327.374 3517579.794 7492875.909 10763799.73 7257683.28 6095357.499 3641726.516 7779534.955 5868528.363 8754650.245 10013820.3 9547322.436 7611152.071 8180298.99 7460458.86 7961287.4 9033250.72 11494254.32 11220275.12 10515512.86 10934728.64 10433205.21 8553798.16 11759123.93 12535751.8 2692553.981 2965298.931 0 4709947.689 2606934.685 1957081.916 6677926.905 6214950.117 8035527.741 8498469.907 8857812.639 4153574.105 6272571.005 5770280.436 7680746.799 11919091.63 7876047.184 8959780.343 4137771.334 7335121.494 8436263.187 11184941.6 7377693.925 9862904.773 3426070.569 8762430.198 6963704.925 7737095.002 6055261.827 6123785.809 4517137.214 7341417.918 6182021.881 10006912.75 3676471.477 4246720.531 6103323.473 12061960.6 6510670.147 4489929.648 8177493.334 10593104.67 10823953.68 8334888.547 10288692.88 3383177.242 5442662.821 10378145.63 2253692.505 3444869.118 5135583.197 6630296.861 4387412.806 2444158.811 8363984.456 10926528.66 8387963.548 5624019.054 6220263.611 6669838.114 10243940.09 12159469.24 10359971.12 10813859.32 8015043.466 8171228.213 7447103.707 7059861.133 9213099.876 10337089.47 11513881.56 8764129.51 6748563.776 7717608.611 7637550.387 7195886.055 5293774.632 9660497.752 5292770.886 6498904.518 13733551.47 6681281.181 7262928.404 5923357.937 10930731.36 8948693.371 13701242.9 5530451.008 6114289.913 4809003.801 10687557.78 8101647.588 10775265.43 5145908.796 4769572.42 7530716.288 9229524.038 5803616.233 3035062.224 2712962.129 3934606.722 2802493.944 5719071.427 8384964.375 8067385.917 11011438.79 8179180.034 4755929.114 10994069.98 5249366.713 7012045.607 11859017.36 4830620.076 5037069.577 7466948.252 6469405.416 11787359.72 11103954.21 7149498.977 8658303.717 8002907.974 7358931.929 7347127.308 9678899.698 11552903.8 5538050.225 5444294.162 6906023.597 10805067.74 5291354.754 4546378.06 10295758.74 8692302.111 7762506.736 9529983.181 13135963.26 5144274.353 8245391.883 8337273.484 9630893.869 3749722.867 2596173.334 3627239.534 1975623.109 6431438.516 419.2804_238.9 - - - - - 419.2804 238.9 4 419.2897_210.6 0 0 0 0 0 124597.2475 1757038.566 1576370.375 1410965.645 1996563.338 1412759.499 1563374.311 2170797.074 1341322.767 2479862.879 1627446.27 1730225.894 1714360.213 1821417.887 1927279.658 1668277.714 1838932.584 2183727.58 1727920.687 0 0 1713085.03 2118808.853 1980725.709 1949627.973 1647367.409 2140628.129 1663623.695 3038568.315 2118712.498 713694.6786 2167527.399 1547889.781 1484748.748 2313262.856 2177763.008 1623229.509 549603.5507 1400272.653 0 0 0 0 0 1196365.206 0 0 0 0 1930218.502 1971485.782 1820050.273 1776071.498 2465820.116 3080839.24 1778268.422 937267.2235 1066136.119 1368130.56 1147999.1 1118628.568 2016762.685 1628806.768 1125126.914 2436552.528 2038350.666 1807276.947 517580.4727 0 1148874.493 1318282.656 1123135.877 2641246.714 1133931.201 1097540.05 2138587.411 1380724.66 1122106.736 2926816.953 1104395.959 1301759.51 2249599.78 1071150.297 0 0 1970853.603 1250516.606 453860.7806 464377.4892 0 0 0 0 0 0 0 611240.1474 3072044.19 1397283.104 2143088.168 2486959.883 2081484.288 1536488.633 2219640.33 1563623.407 1220256.001 1167023.53 0 1173841.639 1194659.967 4346126.91 0 0 1143523.989 1264006.192 0 552997.6707 2229889.333 1405085.51 1338815.772 0 1274375.978 1240205.52 1603705.44 1471043.528 0 1292033.436 1443007.018 1349859.295 1413640.905 1085063.275 0 1325317.215 1399110.895 1341974.823 0 0 0 0 1099687.761 0 0 0 0 590479.3797 1875253.768 0 1265908.451 1946615.723 0 0 1437005.229 1902049.729 1696974.215 1780969.942 1261850.104 0 1365474.005 2144181.973 1376400.684 4555471.1 1749624.283 468572.0544 528226.2233 1438890.994 0 1450384.843 1581234.93 0 1791260.099 1713136.485 1277007.926 1856248.011 3118285.666 0 0 1606468.384 0 1776279.774 1693850.964 349335.7147 383120.7891 0 0 0 0 419.2897_210.6 C17063 Salicifoline 2M-H Unique NA 419.2897 210.6 4 419.299_205 8443716.484 6403290.371 5266591.335 4343933.451 5157708.488 5351389.154 15228314.02 14470544.75 13469396.2 12988387.02 13415332.43 13046554.06 16050555.82 13049757.44 16196524.63 12181007.24 14269671.64 12157529.8 15418654.38 15458388.8 13244016.96 12111093.46 15310625.22 15776403.48 5076876.523 5138874.876 15354231.41 15582074.53 13292476.21 13899813.83 15875826.55 16513633.68 14866414.49 15750969.45 16158210.32 11173565.18 15797457.26 16203978.26 16667511.22 16153445.84 11620812.19 12739854.73 10561919.38 10023501.56 4805953.652 4740001.895 5304732.806 5181309.216 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215139.0505 316784.3877 143311.2617 431571.6733 237061.7109 327146.4513 179321.7881 301610.7566 315332.4969 474274.8449 0 0 224126.3805 275012.6667 320551.7364 472608.9171 223230.17 209625.2783 189081.8029 216025.9874 460194.3978 308827.1805 455947.0424 205369.0201 279836.1046 216487.0759 213300.2609 244368.2752 715254.9566 204295.8673 12753.30406 17772.41701 0 0 220867.9726 0 0 0 0 0 202343.785 262758.9505 207890.1766 233617.9913 336725.1836 287455.4553 166189.4629 232630.9816 177505.5194 229065.9504 373829.3031 167472.9045 227310.901 179476.5009 202797.4196 193662.7075 668640.6488 240876.6509 0 0 538016.9242 170897.6937 165012.8482 545372.7912 173928.5904 599101.4032 192840.7479 266784.198 515799.9678 247822.4242 163159.3256 296827.1104 221305.0525 401715.9323 245975.9897 386665.9974 267149.2321 346746.407 83218.38077 73453.33939 0 0 0 0 0 0 0 0 260245.3588 293887.898 341588.6888 261195.6003 244702.5737 494008.9596 548672.0023 222714.6725 202487.9042 176818.4301 304269.4785 312000.9567 124139.5505 250062.9999 232719.1675 192352.4621 252539.4398 290911.4784 0 0 282080.6051 225090.6263 190419.0674 273651.3261 273289.6462 191185.8429 205450.3187 252226.4273 277166.2392 244762.0951 323239.9954 289600.9575 452242.4512 258554.6013 816194.384 161743.0629 371370.0405 304233.4155 13630.03989 0 0 0 0 0 0 0 184597.672 156232.8721 223348.233 304490.4392 196056.2092 271692.4395 272929.3755 285109.8632 427109.4962 288114.1658 157898.742 226938.1275 213078.0899 192375.4089 223792.6121 247994.723 655169.9542 197978.4686 283232.174 156979.0935 150097.6166 218551.8516 251056.8346 191338.3773 185949.7847 497539.8279 136589.2872 445810.4855 177370.2237 243071.2501 572416.1568 519558.4358 202898.8525 396440.721 550814.568 374332.09 207703.6185 72853.32541 45716.19438 0 0 0 127207.461 420.0908_175.7 C13993;C18362 Ciprofloxacin hydrochloride;Ciprofloxacin hydrochloride monohydrate;Tepoxalin M+Cl;M+Cl Multiple NA;NA 420.0908 175.7 4;4 420.154_183 0 1549885.322 933061.0473 854644.056 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 516188.6773 509559.6208 595927.0433 706268.4551 738055.5477 837818.3696 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 833413.976 866151.7063 663690.37 691833.1853 656465.8323 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 635058.8689 769414.2027 983919.2345 927639.4695 688182.3056 743864.1625 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 803760.8555 556055.5849 790629.888 0 420.154_183 C10106;C10519;C13334 Morusin;Pomiferin;Pitavastatin;(3R5SE)-7-(2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl)-35-dihydroxyhept-6-enoate M_[-0];M_[-0];M_[-0] Multiple InChIKey=XFFOMNJIDRDDLQ-UHFFFAOYSA-N;NA;InChIKey=VGYFMXBACGZSIL-NDDZYTDBNA-N 420.154 183 2;2;2 420.1845_196.8 1175507.499 704737.242 430782.138 62586.437 0 596956.4182 193216.4539 658035.3331 0 327745.2106 486794.9466 512490.3808 157264.1118 0 374269.0986 139822.2453 445619.4208 384011.4373 0 0 351562.0001 452112.2725 313504.8217 0 0 638356.5243 0 287989.6639 0 110224.0435 0 160130.6522 326643.2528 226889.4832 0 0 308380.7176 608427.8963 0 263901.2515 101064.7437 0 179600.83 511221.196 382311.4578 299777.0688 362504.5706 238489.8452 380210.4881 484365.1722 223649.2985 384608.3435 382237.2731 0 0 0 314925.2946 502163.7259 0 266497.0329 0 563421.5077 0 552423.7451 869371.1671 732900.7443 0 213084.2119 0 273849.6664 200344.1688 0 338269.3748 419165.9115 139838.5651 352169.3494 0 362797.492 263288.9379 260923.3151 212062.7859 429245.2078 118663.5854 0 217560.2372 0 0 236653.2782 464006.1077 0 0 0 302999.9409 339291.2094 295234.1065 397371.2666 313502.1076 539076.9196 217952.4886 743906.6204 206163.2654 220348.1302 0 0 328375.848 0 0 0 0 433983.4601 308012.7925 0 324605.9386 305904.8073 242203.2885 0 0 269295.1796 435101.4669 372144.4706 189950.5351 380300.7832 299905.8157 0 0 546995.1154 0 385163.6237 309687.1525 476048.7737 382129.4706 48605.03071 489303.3932 580459.4824 0 266803.5166 0 255116.2269 423290.8377 186466.6512 0 478431.7755 392669.8043 605398.5375 150999.2906 227866.5583 410419.6817 613342.1396 677528.8846 0 355579.5782 659142.0701 63044.40312 268563.4278 377503.0797 289936.1368 391504.639 363772.1078 0 381577.0576 689428.6287 291125.205 0 346475.4111 280771.8598 271026.6428 280357.5633 632797.4324 368472.1544 257427.728 391141.5747 302458.8054 181774.2158 37643.39979 383718.8229 343025.2825 0 474524.3072 266858.1535 0 544334.0183 189752.5689 69185.05503 585860.9606 610680.4691 340510.0954 224088.6915 243986.3938 394890.5887 469752.3136 199936.6813 420.1845_196.8 C16901 Latrunculin A M-H Unique NA 420.1845 196.8 3 420.1846_21.6 3930935.334 4613843.038 2441071.848 2457628.396 0 93588.11311 72844.0926 62218.53512 54660.84441 104009.5522 77773.388 116429.0715 88615.87008 108509.2151 156387.2396 96808.40494 73189.3916 107158.0043 85236.90626 78510.5256 88016.63343 92312.95876 160159.4476 0 89557.59461 133645.2951 104338.9215 106408.9976 0 82749.53536 0 102043.3313 0 0 0 0 125779.7869 0 0 61363.01822 107262.9527 82370.50295 334800.7774 135820.788 52525.17561 38019.80678 4368316.557 3742735.982 5257938.574 3267755.432 4699300.459 4524995.104 78196.85803 0 0 66159.09139 96549.021 65314.69584 118516.5333 107911.6443 91996.17047 103266.5361 95187.88048 504593.0346 1011184.911 236180.7374 0 0 0 88617.90993 0 73002.10408 103725.9591 169998.3748 122176.6547 100673.3141 133454.4823 172588.5441 97044.73664 82859.60378 76373.24178 126743.4117 0 0 51426.51751 51370.04358 136455.402 76990.38486 161609.7061 124027.5752 130820.728 150961.0626 63296.55827 57640.17655 4338803.428 4375305.262 3347396.567 3454690.536 4424991.075 4195242.262 126364.5175 0 0 109898.2125 66897.145 106077.4914 184396.1272 0 151191.1168 150025.813 185108.7245 0 192039.7261 198978.2764 96279.49316 0 0 160009.5093 137219.3339 149173.4569 132159.5475 0 139738.8747 171135.8633 0 177959.4576 0 113417.4169 87305.16604 101975.3116 106987.4334 146869.5933 110431.3665 134634.8744 0 140074.4683 0 133627.015 44411.50577 186598.6224 159297.1276 171846.3039 4568260.244 4970446.407 3359970.299 2953015.112 3894614.239 3878430.039 72932.95092 144130.5399 125398.2689 141826.8102 127357.1412 83093.01212 143965.576 84327.13717 76391.57564 173138.9086 99471.44349 117923.4533 102333.4784 133661.2453 0 37403.33483 130317.9179 119118.4068 93650.11008 159479.2773 81552.75784 124453.7175 53301.3606 91286.21887 116282.2399 75694.17452 128060.455 51166.73372 0 95064.71982 169017.0285 0 141196.6659 82275.28787 154947.2047 111003.2475 98397.99564 120504.34 98967.09151 5007643.076 4826739.767 3596457.373 4473965.957 420.1846_21.6 C16901 Latrunculin A M-H Unique NA 420.1846 21.6 3 420.2426_179.5 439688.0925 0 596619.3846 705176.9327 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 47399.41663 31221.19144 0 0 0 0 0 0 0 0 50277.18575 0 0 0 0 0 0 0 0 0 15777.69381 24072.85069 0 437299.7109 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 153079.9429 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111634.3244 0 0 160712.1197 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286942.9529 0 0 124928.2661 0 0 0 0 0 0 0 129351.4236 0 0 0 0 0 0 0 85833.71235 0 0 0 0 0 0 0 0 0 466565.0133 0 0 0 0 0 0 0 845712.7067 149573.7537 0 0 0 0 0 84761.85448 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.2426_179.5 - - - - - 420.2426 179.5 4 420.2484_176.6 48174339.54 41409667.03 4432478.654 3527083.925 4974420.772 3897847.472 45557577.77 45334251.53 56633275.9 36675481.9 42686909.36 51101102.25 30615958.5 37790831.88 46705858.43 58700044.87 25557933.19 81868496.82 44321310.52 56470091.35 36109963.01 56678011.11 54790990.01 77951608.09 2691773.044 3055025.372 43658440.11 52489284.67 51167694.71 82752426.21 41044746.73 37069706.55 37709078.08 38707512.13 76695364.04 55821258.89 77465336.89 40318034.7 45607682.46 36900589.05 39950471.36 50551888.15 116795875.8 38157813.65 6887152.518 7247697.282 3918591.167 4203512.614 53912748.04 15692654.56 10954940.38 11180729.61 12588716.67 12373157.03 38492656.39 48889251.92 39722890.32 42038601.64 58529040.3 52367114.26 33716269.81 43249734.3 30820381.65 43398910.76 72044537.68 33932786.34 44193356.27 33931072.79 39760567.39 34952700.27 112258579.6 43363695.32 11911016.29 11430554.17 94364675.59 30540103.97 29599110.95 95494802.36 32325004.51 98283978.9 36249100.01 46763124.58 93907230.24 51188224.88 29063184.97 59762180.01 40075933.58 65514498.22 45533081.21 66745670.77 48405214.19 61805030.37 18330254.4 18032639.06 11484061.12 11024554.04 15502559.49 13954090.91 7731088.429 7238024.146 4774076.139 4571138.023 48446516.38 56616454 56078768.09 51677828.51 47820643.13 81622987.53 95117045.28 46559358.11 40234953.46 41125204.72 57835221.29 58451963.8 30277666.51 47446802.85 46193677.74 43179621.32 45681376.58 48907442.77 4035485.89 3871037.753 50553496.25 47660982.94 43757273.48 47397447.47 54965356.63 40807065.47 44530273.91 45663476.07 54028564.16 52561382.96 60611602.75 52986042.66 68159405.57 51729247.99 135105988.3 38480243.81 63137043.31 52656044.84 15187085.48 14254048.9 6490689.834 7078833.59 13927771.16 13008751.76 7132494.742 7251140.709 31238813.45 30381054.11 40003192.27 52484075.74 33744984.87 44879906.14 49322860.87 49030086.13 76514893.54 50818115.46 28664922.03 39173314.06 36713802.53 33971515.26 37785179.25 45867587.92 105632324.5 34184920.63 47284841.12 27753558.59 28773840.08 36178074.58 40171726.38 32296241.85 34306842.2 83998016.84 26580085.68 75730273.73 31083110.23 43809568.91 105684716.9 90330999.47 33078473.05 76879018.76 94014947.58 58442301.08 32337615.04 14828866.29 14946828.06 7700099.239 7902737.619 15756386.5 25771511.43 420.2484_176.6 - - - - - 420.2484 176.6 4 420.2846_231.2 0 0 0 0 0 993299.928 0 800721.8379 0 0 0 865480.8144 0 0 893631.7708 785390.2666 797237.5828 892012.5754 0 0 956407.7776 949800.0003 1048653.962 0 0 1073146.451 0 971454.5821 11861621.88 953059.1156 0 1059491.226 984371.5773 982562.1837 0 0 1081558.883 962954.2304 0 1136285.1 1075898.206 0 1093408.179 1069847.018 1105444.562 1136116.97 0 0 0 0 0 0 903889.684 0 0 0 336119.441 0 0 666469.714 704605.529 1442643.109 2282088.598 2689470.641 917747.3115 937441.8481 0 1399694.863 1596805.943 1454389.385 1478255.634 1544530.048 2151591.411 0 1755009.663 1130371.152 1060055.182 1978239.235 1711052.37 1926280.009 2001539.908 2029434.966 1200467.735 0 2675200.405 1350795.653 2123775.52 2323141.526 2656294.857 2401670.094 1984089.562 2462867.739 2637835.464 0 0 0 2624604.466 0 1146900.706 0 1805037.931 2253817.429 1161458.404 0 1178201.997 0 0 1203988.638 0 1790953.539 1808909.934 1021385.892 1063199.038 1645601.332 1905788.77 1435542.135 0 2140173.27 2370798.491 2580257.398 0 0 2049540.432 1864886.923 1472476.232 1527103.928 2228150.981 1454103.573 2494813.94 2054230.023 2157557.217 2410302.153 2117291.649 2950111.739 1694150.758 1904582.759 2059976.232 2720377.445 2303882.517 3427368.314 0 3046629.314 0 0 0 0 0 0 997420.2687 1773171.517 1363707.506 1195182.719 1924244.977 2389981.478 2026317.492 1497039.521 1372359.677 1643098.187 0 1357736.352 1912115.89 1610978.605 1486529.828 1729295.124 1589425.199 1358159.333 2419580.505 2572025.603 0 2126839.293 2768426.685 3275389.371 1948695.705 2161541.689 2781143.708 2493817.163 2868609.587 2684443.498 3155859.752 2159950.536 3382076.806 2660363.76 3092012.118 2536228.207 2649777.687 0 0 2620769.164 0 0 0 420.2846_231.2 - - - - - 420.2846 231.2 4 420.2945_276.5 109318546.5 48020291.43 20791973.31 21296460.54 23940642.87 35824671.27 60618051.12 66612896.14 65786442.5 66079833.92 64110057.79 63420456.84 63757807.57 61256022.42 65116533.96 62030023.37 62788164.91 68912201.34 66888195.93 69987886.46 69119903.35 63276633.69 70652592.75 71505618.66 53956232.36 54395355.71 68995292.81 67596759.53 64554274.69 65013363.56 71969306.18 72595585.91 70515795.41 71750947.69 71903257.84 67686559.41 70972655.08 60009790.23 51584278.45 51756739.34 50924100.36 49071563.7 46384699.05 47456505.54 40854802.77 40931909.89 40034773.02 33862636.28 21173039.09 22335191.75 20584778.91 22220426.04 20719212.61 24722494.9 44171796.44 51485078.17 50177707.48 53088884.74 53395529.7 51524077.89 54168695.49 51513829.09 53976583.69 95160182.76 89119071.85 77973760.36 73196446.66 74594473.89 68885962.33 72161775.2 68442258.26 64892992.55 53678806.26 52368695.6 67873507.12 68544918.82 63803598.91 66780782.16 55424333.95 62879878.46 65766847.12 66514257.64 65507636.03 69890921.28 69412930.37 59959640.55 69651698.42 70065106.03 70311096.95 59517094.63 72641704.74 72040936.48 50905946.81 48449236.07 51053279 52670326.01 43279389.47 34914414.09 22002442.07 21272393.14 14869560.73 16626622.24 55503900.98 67695675.91 71362868.64 73797661.24 66541501.35 71706635.39 64153530.27 65342600.23 61568768.72 62277819.77 59669889.4 61385447.18 65192431.37 56417074.86 68100183.83 65380126.49 66585092.29 70953101.2 45851034.64 43645852.88 71835828.87 59795314.55 70555120.1 54947077.61 70483971.27 67715695.28 67292489.14 71563961.89 73990721.37 71594075.41 69642077.53 69052149.79 72553528.25 69709525.14 72790794.53 73726725.97 72027059.24 73517566.4 40060860.6 35795318.27 40579323.42 41406097.7 50040784.58 35102939.07 26722217.84 25356996.83 25638599.52 27959500.99 60743203.87 72141000.06 71596203.89 78569738.61 78430491.39 76256507.95 72588331.02 72651024.72 73986701.13 79711457.67 74298110.29 72256496.9 76395987.37 80866998.1 76921101.67 81593675.37 83556515.84 56460998.29 55967783.49 54720327.41 53488016.28 51418731.22 58283851.74 54168585.57 54670949.68 54607424.99 55865536.7 56740848.91 41221175.26 59576521.09 59857317.33 53923814.11 58782442.16 63110452.84 59220936.94 37970218.49 42094553.76 40038330.13 39067387.17 45419709.16 39832150.03 420.2945_276.5 C20529;C20530 1415-Epoxyemindole SB;Paspaline M-H;M-H Multiple NA;NA 420.2945 276.5 2;2 420.3026_213.9 1707135.649 1141794.719 799446.3533 810681.7807 1094249.599 1163318.816 3658705.898 3338709.02 2980991.539 2998086.217 3110153.17 2844992.597 3947002.836 2894476.552 3697166.762 3753873.925 4073537.698 3805798.008 4022242.451 3608581.194 2976973.013 2752989.307 3272055.17 3512328.353 996348.5158 973218.6909 3274774.911 3176692.091 2831202.58 2952301.698 3738856.136 3602220.883 3096804.647 3374424.682 3696381.651 2618689.766 3543441.97 3907160.027 4563896.901 3944382.607 2544396.208 3150626.918 2944271.654 2283222.159 971361.3811 867355.5398 902786.6839 938947.1099 1554917.308 1549016.531 874713.2492 998721.8973 1124953.995 1169118.321 4144134.477 4361210.096 3264296.709 2700907.215 3242933.359 3042729.775 2993308.571 2300433.426 2389209.144 3465932.073 2857535.159 3312754.82 3490389.63 4330609.71 3107401.888 3167810.604 3585290.84 2693406.627 733393.0956 901800.2191 2984938.395 3876198.469 2922660.767 4316762.531 3206364.293 2899088.772 3968657.664 3919066.594 2706972.514 3402443.956 2768939.631 3327925.472 3070181.411 2957254.947 2853721.75 2496868.015 3406446.711 3729833.379 723083.8786 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1759629.659 3926847.929 3006672.453 1276059.871 2261913.872 2888164.382 3020518.574 2339016.105 3103513.916 2073679.522 1059037.39 1251563.632 3804660.725 2839183.804 2612770.496 2300660.235 2910545.394 6590995.437 3925718.585 0 0 0 0 420.8436_280.3 - - - - - 420.8436 280.3 4 420.8821_185.7 5012.570828 0 0 0 70169.53322 222835.4495 89874.75721 161031.9359 117696.4 263529.2414 176581.5842 199719.8935 224554.3561 200993.1905 148123.7362 142787.0586 167857.9189 138800.2117 188499.5732 124322.0359 211166.5646 226602.5942 145251.5044 216516.0963 138609.9116 151602.328 198894.5701 112854.68 218624.9113 92225.43662 250215.9151 206162.3212 132166.5974 125920.6752 228974.4017 121778.9879 197328.731 249936.9658 492463.8452 284741.5006 410230.2532 231056.4743 165412.3849 156736.8856 275162.0756 204575.7973 62390.71986 0 0 0 0 0 37112.63422 192220.0492 142503.5676 166728.1772 232195.7516 224500.6523 188143.0761 392457.9249 264189.5371 398208.664 281298.8047 238758.4263 213835.751 189321.5689 245138.6643 231271.0173 246912.5256 284058.6207 235638.7874 252369.7128 164654.0297 216200.0832 192930.512 187314.7639 217763.0403 264607.6725 188654.5726 182250.6117 151927.2251 181907.4714 97338.82336 202168.9778 102275.0249 220041.0517 123302.3986 239145.1863 207679.1207 136391.322 220943.1344 186978.97 173925.8606 142042.2718 43980.18661 0 0 0 0 0 0 145430.5227 117338.3459 266379.5963 212080.7485 221461.0617 215989.1478 227439.1828 327992.5188 156438.2069 115616.5449 83655.4436 354920.1868 202239.895 160400.0135 188443.8141 205242.3074 282299.9671 225022.7014 192220.6306 189427.9769 294479.5133 222394.5264 219042.6453 122241.7443 167586.7623 320401.3461 276879.5253 90642.10899 151527.4554 186051.7143 207863.1293 94632.55416 254259.2625 197147.2495 279068.8327 319722.9201 185583.821 211145.3488 219064.3178 126065.0017 130908.4138 73306.83492 0 0 21686.37044 0 20918.18445 83301.80285 59917.17446 74655.87881 196859.5051 113155.2676 144498.3776 174357.8234 236638.83 156418.9047 69436.69979 207810.5479 230182.7034 217338.8578 235872.8869 282313.1881 219584.7271 178126.9812 191174.9287 135630.7824 195514.8993 234112.2271 241725.6792 156409.5594 283117.2602 190749.1556 205494.5886 217873.0368 249786.9595 171023.784 268580.7888 218282.3622 181322.149 307688.7453 163427.5272 247540.7164 289280.6912 260817.0637 218048.7289 172387.0805 22019.99867 0 0 119779.2363 420.8821_185.7 - - - - - 420.8821 185.7 4 420.8965_28.4 0 0 0 0 3544044.857 3532188.2 944181.315 980811.6994 2335344.588 3162512.916 1682585.654 1863920.815 994443.4516 1974281.108 751384.5283 1704730.93 860819.2648 411738.2837 877908.652 1152043.67 1481063.834 3667549.951 1147622.948 1569694.555 3203079.298 3230809.079 1796701.286 1248991.354 1966645.113 2165452.605 1913380.167 1845059.513 2976046.804 1874514.136 2450606.828 3116759.922 2065806.815 2708190.935 1613693.446 1772521.06 2116755.962 2877805.251 2915382.501 2916548.828 4329937.21 4092731.235 0 0 0 0 0 0 1042538.866 1966846.583 3049189.413 804172.8285 1386309.386 1861848.544 1118075.811 1482712.917 2046532.209 1395778.714 3225082.521 1780246.146 2301410.54 1568065.977 1212713.535 1749921.617 1066125.775 2062355.94 1840867.881 2270850.569 0 660016.8958 1449813.109 2601340.531 1853992.465 2443930.681 1800193.51 3224459.991 1660080.605 1517897.459 3179662.443 3429136.104 2046745.791 2481923.665 3767165.643 1929354.993 1924414.83 3111745.68 1897680.207 1891569.67 3318648.236 2222214.923 0 0 0 0 337659.4398 0 1144542.681 688133.4419 3305463.413 1612464.777 2628745.12 2014374.643 1597040.65 2399119.923 2433545.212 2193221.992 1939516.881 1482001.327 4419730.219 1859285.767 1578927.349 1167243.835 1837812.014 2322250.509 2963119.815 2665555.931 2368858.063 1030335.669 2483606.217 2102947.594 1156997.701 2477901.437 2768729.749 2491750.821 3376458.589 1626737.65 3670805.264 2363630.137 1551682.032 1348916.424 2345802.076 1988178.53 1772914.836 2293738.156 2509861 1870522.748 3158861.178 2944664.165 353058.1327 377844.5904 0 1554920.874 2721556.434 366427.8604 614239.4893 739071.0951 2505665.602 981149.3938 536514.1925 966681.2268 2519041.764 3268876.948 2169911.638 2724271.515 1527499.622 2775889.285 3299357.776 2928873.213 3594874.055 2914613.794 2499312.363 2377036.713 1632876.488 2931983.468 872164.2348 2759871.194 2205296.234 1104442.841 738962.1962 2773400.297 2880160.419 2395598.091 2445058.395 1801338.688 2505615.376 1913864.72 3447373.683 2101635.959 1397288.532 1373546.765 2253869.963 2478034.546 2628906.56 0 0 0 0 420.8965_28.4 - - - - - 420.8965 28.4 4 420.9272_27.1 2454862.132 3680735.695 1398639.243 1354129.896 3309795.849 2820560.878 2028404.21 4484601.18 3289376.583 2595654.729 5699239.562 5138026.448 3413861.675 3009019.868 5026627.228 6183438.887 11454129.87 5623218.496 6809781.019 5234997.825 6264565.499 2819886.837 2991285.607 2780575.531 3283254.126 2863502.335 2035507.43 4185883.206 2770935.618 1825901.71 1203347.341 2438289.902 4460756.156 3864403.3 2273029.005 1944431.26 4345221.785 3517180.102 2065892.733 1707750.112 4268600.302 3606274.016 5643980.63 3505413.874 3041995.819 2953916.689 1455911.263 1207181.618 3755023.282 5385121.33 1514675.234 1596743.458 2534321.06 2765570.394 3072760.225 8001457.744 4582357.853 5372530.925 2634076.759 4911461.447 3642747.504 2240116.941 3551395.084 5240779.742 2749465.992 4179752.873 2966121.2 4069032.691 3236825.72 2354886.029 3832304.802 2233995.204 2762588.541 2105002.879 4185564.077 3599703.682 2657210.999 2606629.152 2640905.257 5180874.076 1451877.558 1702514.004 3188949.287 2811786.811 3704806.628 1674118.673 7927495.166 5443143.526 3366561.204 2728642.78 3061106.487 8753917.195 2858926.534 2796501.59 1548924.617 949847.2234 5159621.462 3893018.619 1358540.16 1505012.361 1770824.396 1673572.733 3735645.767 2406910.881 4330092.256 3431883.316 4670756.263 4207332.742 1862714.579 2480279.209 7077122.693 6633384.825 2778255.641 6355738.539 4305032.636 5591195.847 4407956.659 2373542.983 4840597.614 2700056.346 1805075.308 1814688.896 2810941.267 3971349.823 10510015.96 5230364.338 2489266.556 2599903.669 3408978.725 8098439.166 2212944.791 4770718.762 4566040.598 3682898.614 1925655.14 4669320.644 2947693.265 3635594.582 2015527.324 3687622.325 2152025.431 2092424.509 1206308.514 1289983.268 3334264.424 3847256.264 993914.4985 1117433.587 1923200.611 2048872.654 3606969.364 2310438.885 3834366.919 1942704.549 2636998.574 1999139.965 1438822.823 5072438.988 8942410.344 3602268.716 2124412.04 3492445.256 2892616.451 4241958.362 3249933.326 3889297.321 6167853.269 1502534.218 1792358.117 3742825.834 9785778.447 5228324.844 5514744.348 7380788.988 4554224.897 1958301.425 5492337.19 6068053.278 1986014.225 5955417.72 2598507.557 2797558.189 3050685.137 3154201.728 1962184.959 2474575.803 2878390.146 1559582.097 1441439.233 3626531.934 3493427.437 420.9272_27.1 - - - - - 420.9272 27.1 4 420.9444_224.3 0 0 2754547.897 2956858.675 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18444.21738 0 0 0 0 0 0 0 0 0 0 0 46045.44151 0 0 0 0 0 0 0 1918912.615 2126795.539 0 1645907.231 3187463.325 3425448.307 0 0 0 0 546892.3667 270924.0815 0 324461.9458 0 252825.7419 0 0 0 0 0 0 0 364913.3644 0 372978.0393 0 0 0 0 0 287759.2623 376959.5823 288775.6801 205293.4378 0 0 382773.4288 0 425571.9736 0 0 0 0 0 0 0 0 2506970.624 2647672.621 1569453.669 1638373.63 2997089.312 3185086.403 0 0 0 0 0 0 0 0 0 0 0 0 199565.5528 0 0 0 0 0 0 0 260559.5137 0 0 0 0 0 417896.4942 331222.5283 0 0 0 211678.9282 0 0 0 0 0 0 0 0 432228.9488 0 2197977.059 2430750.444 896313.6885 744337.1812 2873924.857 2923967.581 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264956.8986 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247072.338 0 0 0 0 0 0 0 0 2488535.615 2256260.687 912189.7975 0 420.9444_224.3 - - - - - 420.9444 224.3 4 420.962_235.4 507575.3882 0 655675.4242 0 1756011.343 1595336.961 1415959.464 1289528.858 1281260.207 1241211.787 1205946.438 1173845.537 1156905.657 1142656.504 1228545.689 1049132.621 999760.0697 1006289.754 1161317.731 1264819.644 1210597.534 1186812.489 1240347.456 1245669.405 1139923.225 1096847.986 1194725.434 1234780.503 1050836.35 1292322.973 1152433.079 1065832.816 1252664.498 1157325.854 1238705.561 1303604.812 1196597.042 1087922.444 979601.2234 1033040.782 995139.226 938317.8078 875980.2989 918154.9722 915678.0005 970122.51 0 0 0 0 0 0 1115428.587 1782279.677 1360233.84 1271812.749 1200620.891 1230939.409 0 1109873.261 1216591.431 1189139.315 1234526.868 1104071.024 952952.9473 1096965.167 981257.558 1111991.874 1088201.847 1042234.702 1147959.284 1174298.256 1058638.915 1066327.335 1081134.605 1093777.223 1022422.365 989179.5223 961528.0205 925491.9202 928197.5517 994753.784 966011.7869 1149623.432 1097593.028 1073994.961 1126324.629 1135230.898 1134337.932 1115122.639 1154950.039 1184356.284 1033757.651 999326.6613 0 0 0 0 420197.0176 0 1796688.599 1751352.394 1364808.049 1356150.934 1296366.46 1086600.739 1115208.967 1297028.714 1222731.031 1057631.055 938033.2044 970249.5745 999300.9702 942858.4522 1207733.263 1111178.709 1345387.88 1221689.836 1129681.142 1080840.985 1082533.729 1047341.498 1107170.574 1089158.766 1006861.227 1119653.847 1007782.174 1024574.022 1017060.508 1014142.809 1080175.52 1148081.882 1165106.91 1283443.588 1140417.434 1111636.507 913468.4363 1020949.823 1149571.24 1092748.711 954569.9277 1039153.064 546238.1061 0 0 1539823.926 1435393.271 0 1613378.969 1838095.83 1512437.182 1310158.702 1240984.719 1192384.263 1308235.715 1161822.372 1209258.725 1204838.862 1093927.039 1144914.404 1115730.82 1185207.212 1159434.603 1213635.919 1310150.684 1189527.418 1208145.598 1000861.91 1005206.172 950079.0148 794819.0719 1040896.697 1022062.306 953028.645 943466.1157 939667.9657 989388.9943 974699.8359 946522.9922 937718.6324 944393.1015 955917.278 966646.4863 816064.7142 838967.5904 916580.9523 1014087.709 0 0 0 0 420.962_235.4 C14413 Triphenyltin chloride M+Cl Unique NA 420.962 235.4 4 421.0535_42 0 543377.6297 62647.37477 35224.80543 278733.7804 666158.0221 0 0 0 0 341052.224 255530.9098 438196.5552 0 0 425142.975 0 0 0 0 0 0 0 0 663039.1479 988949.1753 0 0 0 415643.9125 0 437990.2951 0 0 0 504141.1988 0 0 0 490781.7741 0 0 0 340031.8686 1206072.277 1466508.143 122729.6385 139156.4496 0 0 158703.7379 160708.6417 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122321.7473 0 0 6638.503116 0 0 0 337356.4527 0 288653.0712 0 0 0 0 0 0 0 0 705376.1351 0 0 0 0 5043.6401 644925.6538 963907.0248 265873.155 329290.6602 0 0 26242.31438 162294.8578 0 0 999844.2172 0 0 0 0 0 0 584229.6856 0 0 318516.1995 0 0 0 0 0 0 0 0 0 0 0 220267.8118 0 0 0 0 141414.2339 0 0 0 0 620660.5705 0 0 0 0 0 394697.9936 639848.7802 76840.64137 228400.1755 0 0 0 136441.6838 0 0 469674.5231 0 0 0 336792.1106 0 410334.6452 216983.4469 0 0 440527.6724 626903.7145 482701.5108 531983.318 338007.3467 398032.5935 708959.4039 0 0 512793.8218 0 0 0 462625.4898 0 458453.2346 297728.026 0 0 504375.1576 0 0 0 0 1447398.906 381338.0388 478804.8419 360799.1104 121860.2343 0 0 421.0535_42 C03156;C12382;C20505 O-Feruloylgalactarate;O-Feruloylgalactaric acid;2-(E)-O-Feruloylgalactaric acid;4-Demethylpremithramycinone;Versiconal hemiacetal acetate M+Cl;M+Na-2H;M+Na-2H Multiple NA;NA;NA 421.0535 42 4;4;4 421.0607_33 0 21247985.7 3749090.666 3409740.826 0 0 161368.0296 0 180692.0118 177960.4715 178449.0396 0 0 0 154909.1828 0 0 0 0 0 0 0 152218.85 0 0 0 0 0 0 226462.7082 159451.1397 180185.3073 161738.8972 0 0 307447.8203 0 0 0 0 0 0 0 142116.9625 0 0 3580355.5 3699508.891 22327172.12 21546218.28 6583071.375 6220646.085 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 0 0 0 0 0 0 0 0 0 0 0 0 0 5305582.853 5869097.305 20544702.92 20864832.52 4633997.514 4467041.182 0 0 0 0 0 0 0 0 0 303799.2347 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4688755.368 3872660.331 19312490.61 18847596.53 4383708.56 4717261.36 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 4013791.954 3343361.989 20337100.61 356492.5898 421.0607_33 C02305 Phosphocreatine;N-Phosphocreatine;Creatine phosphate 2M-H Unique InChIKey=DRBBFCLWYRJSJZ-UHFFFAOYSA-N 421.0607 33 4 421.0938_175.7 0 0 0 0 0 0 0 0 0 0 0 39635.14117 0 0 0 56476.5185 0 0 0 0 0 0 0 129086.9653 0 0 0 0 0 64546.34514 0 0 0 0 0 0 0 0 0 0 0 0 98625.29694 238882.9658 0 0 0 0 0 0 0 0 0 0 0 0 0 0 59126.76804 45109.73414 0 0 0 0 77608.6744 0 37044.17529 0 0 0 0 0 0 0 91738.59627 0 0 93320.76048 0 89106.454 0 50958.18393 117559.4201 0 0 44884.75788 0 46595.93691 0 39060.96484 0 80853.77035 0 0 0 0 0 0 0 0 0 0 0 82465.84931 101136.1944 0 0 142057.5966 166723.1375 0 0 0 58899.09795 99712.2098 0 0 0 0 67538.97565 0 0 0 59215.21476 22868.59027 0 58805.72191 0 0 0 0 0 40638.24567 67087.98233 0 71555.44236 75927.58101 281473.2154 25842.03362 73165.53064 297869.789 0 0 0 0 0 0 0 0 0 0 24462.12538 0 0 0 0 0 26125.41731 0 0 0 0 0 0 0 60615.6615 0 272127.263 0 0 0 0 0 0 42480.33383 0 0 0 0 0 56551.42545 0 49059.52495 0 0 0 0 0 0 0 0 0 421.0938_175.7 C12371 Tetracenomycin A2 M-H Unique NA 421.0938 175.7 3 421.1476_176.8 49903.98122 0 87967.8019 0 0 0 0 59251.41724 0 0 73888.43568 0 0 0 0 0 28749.2576 0 91582.62464 68099.67081 0 0 61541.26861 0 0 0 19071.35147 0 69874.37002 0 0 0 0 39579.30155 110145.1026 0 0 32240.95897 57502.9908 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34319.87565 157931.4646 0 90072.8653 0 0 0 15132.58846 0 0 0 38589.5326 0 0 0 0 0 0 0 0 0 55955.84244 0 0 0 49173.24029 0 0 0 0 73862.73218 0 0 0 0 0 0 43813.7934 0 0 0 39570.68415 0 0 0 34642.71 50017.12893 0 0 0 40962.27133 88880.26272 0 0 0 0 0 0 0 0 0 0 0 44101.75584 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26613.67867 0 0 38567.85463 0 0 30962.44915 0 0 31848.86772 0 0 0 13023.65324 0 0 0 0 0 0 26227.9791 0 24596.05253 0 0 0 0 0 0 0 0 0 0 0 0 90202.95282 25943.96111 0 60638.87692 421.1476_176.8 C10270 Marchantin A M-H2O-H Unique NA 421.1476 176.8 4 421.153_179.4 1249301.342 665920.0337 0 0 0 0 2118000.301 3157030.477 3032300.335 3625231.167 5065906.647 4653468.112 5655132.835 3842698.865 2506120.756 5218139.164 3095512.548 3759777.731 6409329.562 3377546.709 5839558.426 3382062.978 4356274.083 5681421.765 0 0 4429741.945 6905128.88 4877356.52 2534776.051 5913723.589 6620737.18 5744805.466 7368604.826 7450640.78 3282328.041 3037151.174 6979093.973 5246121.117 5752764.103 2503735.477 3440409.641 1204748.528 1751045.994 0 0 0 0 2024681.03 2868579.248 1859219.73 1890656.604 1679346.527 1714618.243 6936453.897 3207005.97 2587661.052 2163034.993 2265030.829 2481182.378 2497150.736 2244751.493 2463298.643 2813135.071 2674024.482 2998450.333 3396520.43 3418586.811 3444943.327 2611023.015 4727952.089 2479389.203 1755582.142 1745720.595 2445485.409 5087016.373 2469752.441 3647933.273 3085081.259 2892203.802 3688392.427 3214330.301 17469691.01 11930229.88 2357444.465 3138319.267 2430218.995 2921130.434 2754329.329 3443231.074 2602642.805 2722666.852 1791301.998 1778857.461 1990129.529 1963272.763 3097088.69 2618296.019 410512.0355 242917.2282 0 0 3807787.142 3727023.723 6703070.576 4353024.796 8288580.986 3444789.855 2222657.319 3679316.133 3313800.204 1968722.222 2306062.859 4066708.777 3288939.122 4191098.764 2363598.62 2278270.41 3363045.93 2469512.367 0 0 4205661.439 3483683.045 3900634.063 4122244.623 4789453.42 3446872.653 12929100.79 2644896.526 4012415.056 10271399.6 3535864.649 2515345.777 2751977.407 3906529.5 5029836.794 2226008.178 4432363.973 3013969.112 0 0 531831.9522 575700.4042 3517425.623 2850471.085 977621.3792 952078.7366 353812.2819 439504.6248 4420391.177 1796579.208 3050990.356 14773864.44 2254755.825 2679835.831 1390295.802 1106189.431 4370207.642 2050089.776 3235239.898 2353768.821 2392310.684 4397501.082 2847292.082 4508301.699 2442517.385 413558.3085 397864.8412 2451080.828 3234699.542 3997531.087 3574379.101 2717218.218 5148276.857 6059495.269 2834027.607 3548347.07 5808733.388 5179513.789 4022449.976 3239942.088 2931088.259 4477415.736 7702094.584 545136.8275 615934.3632 1549328.188 1474884.848 3703071.672 7602069.797 421.153_179.4 C07072 Losartan M-H Unique InChIKey=PSIFNNKUMBGKDQ-UHFFFAOYSA-N 421.153 179.4 2 421.1853_49.9 0 0 0 0 0 0 0 1557532.621 0 31744574.64 0 0 0 0 0 0 0 0 0 35494519.03 0 0 0 6635770.016 0 0 0 0 0 0 0 0 0 0 0 0 1614843.028 0 0 1437179.829 0 0 0 0 0 0 0 0 0 2145930.447 3816363.277 4101631.307 0 0 3064421.785 0 0 1340026.096 0 1539686.252 0 0 0 1318815.069 917961.0581 0 0 0 0 1569590.813 0 0 0 0 10324612.76 0 5561246.86 0 0 2972414.241 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3756511.982 3950251.813 2396184.671 1716156.71 3091335.433 2502435.967 0 0 0 0 0 0 0 0 0 0 0 0 0 2928415.132 0 1206131.384 0 0 2491031.858 0 0 0 0 0 5549865.98 0 0 0 0 1419580.144 0 1231499.946 0 6496506.309 1135631.787 0 0 3380832.413 1355597.738 22590954.11 0 0 3175579.659 3377554.011 1687621.331 0 85937.81601 26179.65285 0 0 7554236.985 0 0 0 0 14581958.3 0 0 0 0 0 50126808.29 0 0 0 0 0 0 0 2522476.481 0 0 4406680 0 1802912.617 0 6212089.309 7949289.787 0 0 6888105.574 0 1164276.585 0 0 0 0 313968.1148 311434.1921 0 0 421.1853_49.9 C09801;C16809;C17053 Valtratum;Valtrate;Isovaltrate;Picrasin F M-H;M-H;M-H Multiple InChIKey=OHFUJVGMWXATSG-UHFFFAOYNA-N;NA;NA 421.1853 49.9 3;3;3 421.2207_52 779608.1773 650198.1825 0 662694.6526 0 0 0 0 0 0 0 130228.4249 358622.8087 595549.8059 0 0 0 0 217277.4765 0 654983.1612 0 0 0 0 0 0 682246.1083 0 0 0 0 0 252810.4347 0 65974.65257 0 0 0 0 0 0 0 0 0 0 0 578072.5486 848927.9846 523326.9586 0 0 0 0 0 354559.2362 0 0 0 329083.2313 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 597401.5442 473775.0565 0 0 0 0 0 147169.2974 277112.785 0 0 0 0 0 0 315352.044 0 0 0 0 0 0 0 0 0 0 0 206535.2979 1122462.485 0 0 0 0 573265.2691 0 0 703408.7602 0 0 0 0 0 0 0 0 0 0 0 448541.5871 386994.6788 0 0 0 0 150128.0024 0 0 0 0 0 0 0 1171627.785 0 0 0 0 0 0 0 0 0 0 0 602648.0853 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 412631.9797 635237.7739 421.2207_52 C17860 Atractyloside C M+Na-2H Unique NA 421.2207 52 4 421.2236_173.7 1101352.184 4275409.172 11564566.43 11521114.04 601380.4605 559140.7609 2085419.57 335624.0887 471682.2347 308277.94 405454.5616 354405.4872 846255.9927 469110.5478 404029.1618 573354.6563 335404.3276 398790.5048 379741.2223 450473.3576 582174.6181 384908.3366 322838.1597 600340.6854 595599.619 561193.6831 2274780.866 671721.0359 241874.9393 211823.8034 210957.9123 386136.7534 794828.3517 352175.4729 375974.4839 299977.5449 885301.937 373618.0668 310170.9338 188894.2124 247300.4734 407665.6476 195178.0984 1202093.909 503266.8864 514033.2584 11251748.77 11275729.69 4987933.571 3095700.526 11426411.19 11523578.25 454293.0555 474496.8304 290913.4948 1871665.723 396589.1147 265777.5049 259748.0228 361645.1567 435834.0291 477044.7677 685540.1547 0 2287988.18 397652.0276 887379.0953 596564.3393 312664.3226 335124.6603 0 505897.5334 446966.0657 430459.1856 567438.0124 318519.1708 656539.157 664555.4576 338831.0979 374539.4371 610723.6818 631720.4664 309750.2585 391978.0162 470119.8495 278527.6885 377334.2158 399458.0094 403919.7625 258953.7407 306684.1452 5283661.998 389900.3817 395200.9501 10355583.76 11410096.43 2889914.669 3051599.319 11350131.96 11937410.87 278676.815 267396.4095 495854.6053 791272.4907 478516.9398 167798.3884 284957.2064 179835.0266 196687.8776 215687.7363 141184.2172 292006.681 197063.8522 2415398.545 1489544.311 757049.2638 306914.0438 292903.101 708016.8052 986807.6969 269424.4525 256600.429 897937.5097 1946975.891 1061664.994 147688.5189 1046212.264 1001041.382 2056334.453 1121523.028 911883.4211 654327.0128 1253251.981 192183.9709 525654.9226 1063649.813 284282.555 312147.3139 1885765.438 539652.4307 226275.5775 182213.1485 11152291.45 11887522.49 2903335.273 2797677.001 11260369.95 11080307.24 364934.3974 351915.4508 1302071.753 202364.6459 236877.5918 238557.6096 147669.5693 736259.6187 251352.935 343289.8349 4558073.887 1069818.269 285568.5664 1045840.613 110331.4999 1737147.438 1086097.193 1174142.005 1037297.902 329465.6615 348921.3409 416767.8215 1121330.555 128890.6299 205518.213 200208.4802 272236.4231 794478.635 183149.7404 320842.5867 169834.2734 397753.0316 199597.9689 263339.2217 521985.7241 542472.7928 326372.4467 257796.0207 267993.6555 12277689.8 10326730.17 3266841.26 1125585.076 421.2236_173.7 C07874;C08776 14-Bis(2-ethylhexyl) sulfosuccinate;Docusate hydrogen;Picrasin C;Nigakilactone J;Quassin M-H;M-H Multiple InChIKey=HNSDLXPSAYFUHK-UHFFFAOYNA-N;NA 421.2236 173.7 2;2 421.2333_204.3 354816.5439 256097.1957 0 0 154573.938 233520.409 721040.6739 568220.7532 348175.979 388720.5819 365217.9381 555089.3857 696200.9171 540944.6423 594933.0112 539767.5672 693683.0678 419468.9816 539562.7661 514135.0624 442886.2326 479577.9992 835245.7759 829016.4668 141253.1236 121585.5997 575056.6705 824873.9089 667930.5641 743786.3566 987707.8261 545969.7112 655803.8324 654458.3338 977182.8898 350665.246 591306.8263 990872.677 852422.6155 913235.0908 334131.6284 456243.6608 413649.511 363375.9089 154286.2243 126387.4424 0 0 141968.8646 0 0 0 0 0 526374.2398 596415.0518 702872.6688 456139.7011 613825.239 380339.4354 339675.1621 457700.9781 382684.7898 0 473864.7421 702368.2915 840914.2394 790671.3827 587118.079 434087.7143 1093830.796 684297.8285 151033.8496 171865.2052 896157.3092 636642.9623 478507.688 548940.1565 366499.2459 416396.6806 453063.3817 658580.3179 606262.6364 483372.2542 446987.5458 589792.8071 383898.3522 478738.4788 605290.1817 643888.8007 690929.6258 521179.5358 180730.7825 145957.9799 0 0 189631.3223 0 0 0 0 0 824854.9674 524938.3351 679613.2909 727727.6761 854840.5422 479786.8329 430821.0172 576535.9749 353990.5923 254069.7528 676046.796 322956.1883 365696.5726 646985.9032 464534.8111 534615.152 1092100.927 433336.7802 228501.3899 204667.2816 451944.1042 604017.9159 603105.8388 346098.9256 792287.9886 534430.1204 525905.3509 670428.7816 445727.7102 487860.6772 569745.4599 542952.5117 602147.8606 374638.4955 427172.7088 633328.7677 557631.8395 744213.083 111476.5483 183544.1946 208971.0487 0 0 109508.2132 0 0 0 175596.4275 575511.3314 388174.6251 396697.4204 619349.4579 467618.0133 320572.5367 394784.3758 796929.7195 433044.0281 425063.9229 357432.0981 372980.9543 635841.2072 956234.0452 381540.9201 633270.6568 465273.3773 191219.8313 141931.2623 604102.9223 485915.4255 595853.9501 646698.3133 574828.2192 793398.1038 540176.5888 210563.3881 817880.6963 1358834.315 528509.5775 663546.4869 469323.7288 470285.6202 838556.198 601465.8779 192726.0648 262654.6169 0 0 374663.9544 0 421.2333_204.3 C03240 6-Deoxyerythronolide B M+Cl Unique NA 421.2333 204.3 2 421.2436_227.8 1443750.967 579206.7371 0 717836.9953 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 681799.4721 760848.6581 731725.1212 0 1022171.042 744489.7257 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1099202.685 201897.367 84370.38873 356321.7088 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 880709.7958 1193557.08 744835.6348 436826.0072 785259.5815 835059.2229 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33800.24275 0 0 0 0 0 0 0 0 0 1004010.208 1216148.347 1104361.982 1344761.852 421.2436_227.8 - - - - - 421.2436 227.8 4 421.2516_175.6 11355704.7 9493928.617 942335.0108 769904.0677 1074197.547 864395.0324 11188125.38 10504702.44 13417587.47 8347970.207 9723610.026 11904995.92 7046103.362 8782472.606 10635528.88 13904018.64 5820143.707 19230020.93 9971944.647 13138756.71 8259595.165 13166042.36 12515132.34 17823699.3 641827.0216 660523.1449 9844221.028 11960286.16 12635743.73 18936121.95 9445045.318 8682381.815 8493211.47 9052884.701 17901394.29 12726374.31 17931506.96 9231501.784 10734673.69 8898311.955 9220709.392 11386397.83 27387272.9 8459947.607 1624034.902 1631980.374 804360.453 846115.5315 12020729.95 3530466.771 2525137.214 2569246.081 2911765.286 2888851.264 8778141.182 11117891 9240137.793 9904366.646 13542068.81 12282114.23 7810653.124 9891059.96 7037395.602 10449213.17 16707975.76 7941108.139 10056680.42 7996237.056 9041546.75 8159535.881 26057953.89 9988770.382 2727939.116 2699326.834 21607204.23 7003952.092 6952638.274 22343230.7 7480166.515 23274297.97 8207784.776 10751446.88 22012438.18 11522043.23 6650643.786 13662747.54 9357569.989 15434789.45 10497960.35 15315289.45 11330688.56 13947634.03 4207252.959 4161803.034 2429295.621 2457702.307 3570162.766 3258670.474 1670238.795 1601690.795 1084950.79 1183664.642 11325776.31 13231075.14 13329491.88 11580962.09 10959332.8 18854281.85 21563240.64 11048702.44 9477948.636 9638283.635 13767963.8 13534839.38 7109580.266 10938654.16 10575041.25 10100585.69 10793994.15 11076361.06 904057.5987 854532.5044 11925224.4 11083328.38 10096118.2 11183497.83 12161096.34 9494641.898 9910757.514 10344360.75 12741677.18 11957751.71 14300479.17 12144570.47 15147445.87 11976653.24 32104349.07 9079802.445 14385188.59 11791270.01 3382216.673 3284918.891 1413963.095 1414124.931 3003910.293 3033896.668 1534330.967 1547242.497 7345448.803 7162121.029 9382785.409 12004581.43 7683795.979 10465179.78 11527999 11166164.6 17166326.14 11245629.93 7021560.862 8855102.713 8314298.544 7835950.49 8179130.567 10448984.73 25011342.96 7827177.368 11115558.12 6443616.413 6535662.397 8394380.263 9300576.541 7479751.392 8027484.119 19374184.38 6210425.358 17191738.13 7333088.585 10404545.55 25166939.92 20708807.48 7935323.086 18282852.29 21740279.62 13671124.08 7724742.955 3421155.66 3454026.526 1621920.689 1648649.446 3367444.953 5992071.437 421.2516_175.6 C14663;C19901 Testosterone isocaproate;17beta-Hydroxyandrost-4-ene-3-one 4-methylvalerate;Luffariellolide M+Cl;M+Cl Multiple NA;NA 421.2516 175.6 4;4 421.2701_190.3 809209.7266 952834.8764 687177.5647 629953.9887 463123.5498 501479.8157 542835.5545 823534.6635 386069.9379 494339.564 613452.6566 611051.555 770567.3935 578554.5864 624818.5341 673101.2438 668919.6283 533846.8692 897430.9579 651301.9575 375871.8151 355732.4374 679939.5593 548843.3867 425577.6662 414729.968 691245.1341 842118.8687 441501.3628 597343.6089 473515.9105 722224.5929 566405.1983 596111.7431 612015.9735 521887.4871 437656.8072 629046.6989 1029327.357 566544.4232 661643.1139 629173.2286 615763.6218 795244.4894 431626.1234 339402.0686 633981.7796 752708.9355 1010419.845 1053409.501 810754.9266 780936.1489 386428.0125 398160.3791 664228.333 899360.3666 619174.0699 649321.9069 665673.3497 418370.072 606943.1765 374474.4295 361238.1868 0 662314.8116 604799.3531 579882.0975 977286.9829 445729.0029 534970.44 610258.2613 397622.7444 332617.1376 269488.3144 495234.8498 653632.4653 455296.6097 777947.9507 752791.1099 808315.6214 741227.8158 770025.0479 552405.0528 705999.1135 419046.757 650677.647 530197.6974 784355.1265 687842.7823 728624.0147 660105.8085 626665.4033 353953.2562 270042.5404 705307.0224 766023.4023 1006942.613 522249.486 495736.1616 1139950.871 349344.0674 330307.9716 575058.4858 523447.7733 1118874.122 625309.7223 918935.2802 780045.7664 590278.1959 738109.2534 641583.3584 515808.3596 455987.6521 627081.9121 537067.11 781816.185 587906.4195 620714.0735 656900.2688 547321.4116 330219.9599 312672.7561 842544.4645 739772.2866 703641.0017 619880.0106 1009593.951 665373.9668 919263.1929 503427.6073 805953.0834 0 849312.618 640414.0762 588265.7729 665340.312 512881.5008 546458.3436 730404.08 679722.4166 0 333486.0235 451262.4766 472795.7792 559586.5862 720697.3725 511212.6028 659412.8626 458934.693 377984.9151 826832.9497 728918.5971 558795.7579 529587.6111 783809.9649 538743.9781 524377.9362 654479.819 767167.8265 535520.6446 665971.2115 541523.1576 478762.5945 557985.6786 604285.2645 665173.9987 592833.5011 365225.3933 325722.9598 541106.2806 372481.6251 775617.0468 578773.4264 442325.4931 642533.9793 848778.4316 573349.9091 699980.6482 0 970030.9438 755792.4906 821659.044 601183.6488 770358.7363 854197.8316 324648.8585 323230.9623 930977.2963 536898.3971 999780.516 620530.5979 421.2701_190.3 C16345 Volicitin;N-(17-Hydroxylinolenoyl)-L-glutamine M-H Unique NA 421.2701 190.3 3 421.2778_213 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328609.3324 0 0 0 243181.0458 0 0 0 0 0 213278.1345 0 0 0 0 0 0 0 0 0 0 463045.4598 0 0 0 473300.403 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385999.4405 490549.0854 0 238713.2675 0 262804.1522 0 0 0 0 0 0 0 0 0 0 252299.3496 325939.8187 234419.6764 212736.4792 0 0 0 0 0 0 0 322275.9399 371748.6964 386905.672 0 95591.04809 436558.5663 0 150005.1218 58135.01963 0 351567.263 0 0 535320.2464 0 0 0 0 0 0 0 0 0 0 193715.0699 0 412850.4894 0 271938.5724 0 0 0 0 261801.8894 0 0 589890.8894 331788.6376 518254.4461 0 0 0 199273.6669 328775.1779 86490.0374 336362.6388 0 0 303929.0538 0 0 327043.6107 293484.2407 526699.1659 483560.2335 429126.688 210348.7706 350170.4218 0 426783.6556 0 0 0 0 0 0 0 452026.1498 0 259162.9227 656439.3501 528134.0538 149060.4266 0 372377.9525 242238.5791 0 136288.9277 0 409725.557 64777.96065 0 251272.8598 399051.4796 350990.2885 377671.593 337450.3781 137360.3486 0 266994.1881 0 281860.153 239061.1815 426798.7609 201957.9444 394695.7991 221862.9163 452627.1908 0 184733.7025 0 253313.6615 540591.966 0 172039.5115 0 0 0 0 421.2778_213 C19098 Atraton 2M-H Unique NA 421.2778 213 4 421.2973_277.3 24060149.67 9673636.898 4320476.823 4202453.125 5155360.276 7567256.198 14296679.25 13664159.46 15384519.49 15063522.69 13829497.26 13118761.02 13755068.57 12949080.62 14357801.26 14097273.54 13788951.42 14621305.89 14471792.31 14598795.46 13690673.43 13246815 15012463.66 15768639.9 11760151.57 11772443.39 13867514.77 14722263.59 14176918.78 13417582.52 14571028.93 15538682.02 14832510.05 16188006.57 15666072.28 14155001.44 15148210.85 12847980.36 11645276.76 11657781.43 11181989.77 10849089.57 8809824.593 9626352.219 8622987.304 8669286.218 6856848.872 6389647.592 5082422.494 4521761.543 4394542.414 4480430.131 4010827.299 5169247.927 8812465.594 10264556.32 10578909.17 10982236.48 11161556.63 10674522.59 11290098.85 11047586.47 8884073.04 20898132.67 18943070.9 17200351.81 15394657.77 15343251.54 15679205.81 15438772.66 13822073.72 13236834.83 11733903.12 11514164.19 14885689.53 14466481.97 14051573.32 14638416.77 14047165.21 13393780.52 12952908.49 14012404.25 14671199.11 14791781.57 14206040.79 14431049.72 15113867.18 14685832.23 15829861.94 14868857.38 15889243.12 15657145.21 11768069.03 11032391.85 10146115.57 10704278.38 8786241.386 5385702.894 3152301.78 4644866.514 1915092.267 3179503.076 12076868.17 14070025.89 14846437.36 14836758.57 15464977.97 16016982.97 13880899.45 13083235.29 12420364.03 13996732.24 12587094.83 13198670.22 13903618.8 12511946.48 14462401.85 14885584.91 13667590.16 14603501.19 10019654.57 9911085.978 15097150.55 14528481.53 13605624 15538291.64 14876462.49 14276027.83 16154467.87 15506589.16 14407294.58 16085832.73 14623655.66 15989243.35 14707393.61 15047993.45 16697831.87 15461951.29 14867833.66 13811017.78 9408185.506 8154362.199 9498287.96 8622912.143 9826005.761 7220802.66 4966977.231 5741548.996 4932803.375 5606949.437 12336842.49 15833144.97 15800933.79 17201861.92 16842117.96 16087425.84 15642220.95 15223391.08 16632759.14 17027693.81 16375938.09 15638515.45 16696411.49 17654406.06 17124671.16 17530814.32 18404002.9 12583545.07 12431555.62 11076452.38 11055380.43 11431885.98 11529496.24 10977331.93 11939693.33 12724961.78 11508973.03 11801086.73 9333979.967 12605963.11 13475318.33 11626440.56 11392697.11 13230165.72 12968132.54 8561203.592 9192974.186 7794778.388 8109970.035 9000398.268 7845367.188 421.2973_277.3 C20529;C20530 1415-Epoxyemindole SB;Paspaline M_[-0];M_[-0] Multiple NA;NA 421.2973 277.3 2;2 421.3051_205.1 0 0 0 0 0 0 400598.4642 306583.438 305657.7426 265856.8752 308045.6829 260671.988 380122.0698 227144.3127 440174.0367 344418.4052 330036.4566 329252.8895 333954.2924 355158.7061 257711.8109 212631.0972 348670.1493 356313.4203 0 0 369226.9175 342118.2865 247296.7292 263293.4468 386214.3433 432304.2294 325642.274 314155.9552 389192.2089 167724.475 363075.3722 391218.6222 395874.7179 414037.029 221250.8015 210861.6318 166569.7608 164006.1773 0 0 0 0 0 0 0 0 0 114928.1529 359305.4032 339517.7114 275419.635 320090.1674 284404.7514 280193.3845 287240.1521 209581.1983 0 0 250521.4012 294558.4238 322250.6559 397920.5696 296403.6172 266769.7188 346788.3439 241799.2962 157979.0819 133294.8932 280950.5706 324846.2677 287034.3344 490965.8219 297388.9146 260650.2588 330083.5383 359102.1068 244270.8336 317425.817 278644.2448 315677.0965 282914.3978 265057.3582 0 247019.3158 296322.2721 302680.194 0 0 0 0 183289.0837 0 0 0 0 0 0 318969.3925 364153.6239 314383.0434 274537.8722 0 263357.7197 386960.479 254034.075 0 236825.4948 245891.7218 254221.4104 317117.6018 295241.1344 0 217831.1631 322266.6311 0 0 288802.9947 274422.6407 283082.7495 241866.0313 0 305647.6859 422573.9806 351311.0378 297722.7675 0 309760.3054 348934.5282 302597.757 310203.7109 270150.3143 256422.265 312073.9206 375300.7568 0 98809.13727 0 0 0 0 0 0 0 0 321854.3259 250800.0919 238547.8996 342321.6964 267622.8012 283845.572 244348.987 349357.3929 0 315849.2877 0 204012.3671 293915.4908 382058.176 268071.089 337214.0417 328564.9127 114070.0687 432071.958 281390.893 293087.5718 290014.1747 272296.7071 254329.2483 301918.4391 368502.1122 269871.5101 341744.9801 527456.7136 267801.3086 302278.281 242589.76 289204.0257 558232.484 310334.943 230587.357 173968.1945 0 91676.67576 0 176335.2352 421.3051_205.1 C01561;C05455;C10592;C15632;C19662;C20143 Calcidiol;25-Hydroxyvitamin D3;Calcifediol;Calcifediol anhydrous;(3S5Z7E)-910-Seco-5710(19)-cholestatriene-325-diol;7alpha-Hydroxycholest-4-en-3-one;Elaeokanine C;24(S)25-Epoxycholesterol;Spirostan;(25S)-26-Hydroxycholest-4-en-3-one M+Na-2H;M+Na-2H;2M-H;M+Na-2H;M+Na-2H;M+Na-2H Multiple InChIKey=JWUBBDSIWDLEOM-DTOXIADCSA-N;InChIKey=IOIZWEJGGCZDOL-RQDYSCIWSA-N;NA;NA;NA;NA 421.3051 205.1 4;4;4;4;4;4 421.33_278.1 3278219.515 2216626.583 1769131.942 1889423.452 1222812.422 2589744.913 2813977.157 4338585.107 3886872.689 2943739.544 3260357.465 2274774.567 2598018.986 2782551.735 3554473.435 2636169.747 2892021.948 4238279.488 3953443.953 2242190.429 3292509.091 2520261.906 2684006.383 2197267.74 2323716.721 2842987.563 2808539.909 3563733.093 4320492.322 2287957.051 3555621.134 2834322.215 4742635.909 5107013.03 3389052.738 2202701.84 3624220.23 3489449.644 3873006.496 3688682.132 3387589.626 3213823.716 3624584.434 2965661.665 0 2679113.395 2431480.18 1262057.684 1925835.352 2031564.281 1665817.841 1631824.453 1862878.795 1897124.99 2870500.927 3174812.933 3720391.093 3194687.211 3411447.149 3038962.762 3856609.629 3043572.656 3335031.717 0 3082127.936 4026596.303 3821924.313 1611957.998 4180030.382 3341834.021 3164906.551 3897556.436 2478155.419 1713085.874 2687021.114 3249392.23 1278398.679 3698100.578 3260609.935 3319693.375 3594448.372 3589830.656 2231196.499 3723461.393 3299909.411 3456658.597 4383584.655 3968462.041 2738476.63 3379860.221 3475538.36 3071604.294 2635691.113 2305046.356 2081183.661 1940697.996 2342283.559 2431731.817 2271362.978 0 1507580.988 1983711.315 3123276.967 3958165.599 2232429.498 3895977.241 3854455.213 4032619.206 3056437.728 3209844.393 2480450.435 3278541.897 3225649.61 2230916.14 3828006.066 2716501.081 2927366.188 3263710.072 2881027.781 3083575.268 2199744.507 2309012.934 4168883.069 3805341.421 2590415.949 3649507.598 2908633.681 3012795.829 2220444.031 3196429.345 3354216.592 3098781.559 3545850.64 3557509.218 2861022.182 3652872.583 4695550.289 4011191.297 3920316.476 2887644.257 1591960.89 1181209.081 1833657.464 2219089.059 3315849.316 1290855.453 1770191.632 1463343.358 2076350.084 2230806.281 2884769.745 2302013.585 3711077.014 2662101.66 3189096.99 3521090.284 3694714.222 3876108.479 4111751.232 3523520.359 2649767.77 3915553.597 4061588.886 3360368.252 3867540.261 4270037.482 3625942.699 2245057.158 2340619.074 2449291.198 3520672.253 3364827.849 2193768.41 2665235.469 3834032.473 3775281.043 1738873.873 3499815.266 1467241.358 3384631.553 3202370.559 4176579.456 3338634.541 4532521.279 4097468.611 1777375.567 2206939.789 0 1596617.452 1450863.764 2753345.225 421.33_278.1 - - - - - 421.33 278.1 4 421.4101_175.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 129665.8768 0 111518.1283 0 31924.00584 0 127711.2799 39083.16003 101687.8605 0 0 0 33743.46463 0 114079.7389 0 0 0 0 134037.7683 110586.0869 32029.71104 0 0 0 0 0 185660.5205 0 0 0 0 0 0 0 0 0 0 0 0 73205.34675 0 0 31501.8168 0 0 358212.1356 0 116560.3111 107650.2629 0 0 0 0 0 172905.0865 0 0 0 128647.7847 0 0 101321.5462 0 150387.9886 0 16177.04714 105052.3007 24309.48851 0 43101.05876 398542.9152 62873.13107 0 64725.79768 46343.3441 74630.12767 0 0 0 0 0 0 0 0 0 0 35449.42881 0 55192.36073 59043.8451 50093.07548 96624.83968 117610.4257 0 0 0 67992.89914 60504.75954 0 161314.3369 252565.6375 148818.0286 60605.59771 46590.61699 0 0 60385.81244 10049.83771 27218.63229 11763.51475 0 16359.75287 21611.53441 37088.57329 39839.22508 28544.96876 63591.28441 64587.46641 112076.5261 9172.984059 171231.5517 9249.613444 78570.61353 77127.80803 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 44682.23942 49669.10379 0 0 0 0 0 0 0 72262.60912 0 0 0 0 0 0 0 0 59428.75321 0 0 0 0 60224.50134 74527.43729 0 54392.9053 66303.31514 0 0 0 0 0 0 0 0 421.4101_175.6 - - - - - 421.4101 175.6 4 421.843_246.9 0 0 0 0 0 0 0 0 0 0 0 0 360354.333 0 905430.511 0 293575.4846 448470.1943 299425.4674 380894.7037 948780.3152 0 489166.289 657700.9599 0 0 534328.7556 0 0 0 0 653539.8351 664274.3608 332492.7352 350903.7275 272337.2801 599803.9809 1278634.884 564167.6964 985287.6423 474323.2774 592263.3758 442535.8128 267613.3006 1047259.877 464633.591 0 0 0 0 0 0 0 0 0 0 269117.5421 357226.9748 221971.1975 517156.5078 670401.6526 401213.1225 215965.9866 2112141.317 1647154.925 1424170.445 843207.4307 890377.4838 842527.3236 748978.4288 704551.5828 679757.1929 824117.0149 853640.5433 305325.9237 530793.0504 744491.256 855950.955 150956.9519 629200.5504 160653.7079 525562.083 462154.9958 308643.2472 385321.9528 465964.6183 248417.741 741068.1742 952306.7444 365516.5645 267023.7606 633502.4719 778796.6858 550524.2916 0 0 0 0 0 0 0 0 0 0 352195.988 346516.1099 430027.1164 709935.2974 685395.8677 684308.7652 751980.8261 672760.1682 0 735259.9662 979379.4473 739827.9389 998788.8918 658168.6989 896338.5696 680366.7854 1543641.74 1590699.158 810561.4744 398528.4831 532967.8607 650109.9914 791601.3017 901576.5041 536132.493 585051.2606 571685.283 956383.1563 0 452666.5828 743698.6101 536771.733 916300.4437 742931.6912 471847.1637 987341.1978 1226597.325 1266390.858 0 0 0 99498.63943 0 0 92180.4063 95051.99281 0 199277.6922 275081.517 232154.9722 416987.9918 502500.4108 528387.0414 292696.6347 427261.691 721175.2222 616072.4973 539115.3801 559967.589 385837.5588 567029.7525 721758.2573 474567.6963 761995.9163 847992.4461 604314.7277 747582.0297 443685.1832 506583.5107 617269.8933 754652.0247 571964.2195 933929.6213 602999.653 1971978.829 784553.5386 615509.8654 680880.2695 593550.3228 931204.0511 904572.8092 1219765.572 1543534.453 0 100203.7841 0 0 421.843_246.9 - - - - - 421.843 246.9 4 422.1564_179.5 145069.546 387329.4423 0 0 0 0 414951.3907 594094.8642 546283.4811 620850.5382 1008450.731 871887.4782 1115482.021 708993.9536 445796.9453 1007381.209 580494.0131 695975.3455 1207640.55 599867.8781 1144534.869 664391.1373 825867.5126 1091968.431 0 0 836149.3641 1386385.262 942445.4383 501027.9511 1160729.387 1287768.349 1122538.118 1442404.766 1459755.176 614977.4044 585738.9262 1342028.234 1058113.69 1361677.966 498275.2956 673991.915 189680.9563 290815.9088 0 0 0 0 273864.6901 535714.6191 0 0 311571.8994 317423.0609 1370904.647 609012.6517 486968.3603 407238.3189 426797.5575 474300.7909 481517.1762 427212.1016 470068.759 542660.1042 526211.666 588030.7318 650629.1162 657941.3989 685768.0509 511368.3976 913352.5588 475822.8091 340300.0685 324295.3079 468473.098 1017534.835 471853.5848 719764.1064 602765.1545 557642.1609 712299.2779 625172.9928 3471458.469 2401281.823 446707.2062 594420.8613 464022.1609 561410.6884 530296.0078 666624.9749 493791.04 510978.7383 336639.982 337896.3601 329051.8423 383716.1278 549850.1885 454453.3337 67192.38938 0 0 0 722266.4395 734826.5689 1370230.179 838946.2317 1678795.919 677768.1758 428491.0646 726200.3034 652217.6682 363502.7593 430772.2798 772436.9294 658159.9203 810487.6228 398924.901 413414.4276 648300.6109 462336.1874 0 0 813791.7996 640332.0436 778783.6603 805703.9054 932785.8599 661772.7782 2615021.91 506107.846 762841.4836 2018685.232 694456.5653 493992.5312 503257.4473 782878.8675 978783.2721 407555.088 876870.3153 497467.0148 0 21075.93053 0 70015.89749 580124.6546 496044.9708 140644.8294 140472.845 64048.54275 75845.42216 865675.4004 362964.3257 596709.9667 2985426.281 416771.5356 532498.2678 279281.9386 211959.1438 855613.7415 395938.6395 650881.647 460216.9681 442156.8939 863732.318 551522.4799 879413.0844 479262.8207 86157.65448 83996.45934 499090.5759 621981.428 774201.8906 681712.4197 500336.6089 1028171.079 1205090.671 527791.4752 664691.6555 1185866.854 1023963.155 813061.8308 636603.5219 573913.4867 873863.4541 1487797.205 151253.1939 131998.3404 268670.7267 222964.4392 960569.2365 1427755.275 422.1564_179.5 C07072 Losartan M_[-0] Unique InChIKey=PSIFNNKUMBGKDQ-UHFFFAOYSA-N 422.1564 179.5 2 422.2269_174 244029.145 758981.1135 2618082.08 2633643.487 100032.1992 125914.9178 455666.4821 0 87181.4545 0 0 0 211294.2183 0 0 104941.4179 673681.9814 0 0 0 78840.54426 0 143955.7134 0 80865.64555 106187.6715 500106.6368 102242.2546 0 116172.7618 0 176917.0549 169976.2567 0 238810.5898 0 172969.5326 120926.5025 69196.37186 0 0 104598.8804 0 385499.5728 99938.91242 0 2558320.213 2467956.708 886129.4238 138432.2607 2420479.571 2412894.992 0 68188.20367 0 230275.6479 0 0 0 0 0 0 83917.7859 0 439061.6337 0 161612.1919 0 0 0 0 125233.9758 0 69131.952 121985.5539 0 75161.65228 145663.8209 0 0 0 100143.9299 0 0 67133.13917 221834.2449 0 0 0 0 0 1006978.153 0 0 2399145.005 2270297.932 351661.4325 659398.2776 2770711.511 2737022.802 0 0 0 163699.3611 0 0 36231.12113 0 0 0 0 0 0 507991.8205 301298.9995 125280.5511 0 0 103563.5284 183930.6305 0 0 180192.9486 376340.9459 212843.4346 0 100778.41 187610.4131 431415.1443 214809.2372 177941.4165 109437.7368 253562.5549 0 132797.1584 213693.2864 0 0 397915.9962 75604.47759 0 0 2515146.069 2370074.834 426868.4574 564122.4247 2386974.261 2438803.69 0 30707.28041 204888.8255 0 0 0 0 99149.23116 0 0 931751.3222 144294.0719 0 166066.8064 0 309481.3388 124489.7444 115856.5721 121057.0912 0 0 0 187485.7033 0 0 0 0 79856.49781 0 0 0 0 0 0 0 62431.73569 294817.236 0 0 2354620.761 2523995.27 0 187136.1608 422.2269_174 C07874;C08776 14-Bis(2-ethylhexyl) sulfosuccinate;Docusate hydrogen;Picrasin C;Nigakilactone J;Quassin M_[-0];M_[-0] Multiple InChIKey=HNSDLXPSAYFUHK-UHFFFAOYNA-N;NA 422.2269 174 2;2 422.237_205.9 0 0 0 0 0 0 270055.1764 0 122647.902 384036.4692 0 0 286322.2449 0 0 199414.8702 0 0 24572.94653 0 0 0 182575.4238 389889.8097 0 0 218306.8904 347920.7552 0 106709.1743 286095.0686 304302.0101 223883.3596 0 257813.3888 0 206791.4458 230975.5211 230306.4158 411750.2082 0 105294.2029 46585.53545 0 0 0 0 0 0 0 0 0 0 0 309205.1486 0 0 0 0 0 0 0 0 0 0 0 0 193877.0212 0 0 0 554107.8858 0 0 0 0 0 364598.9817 0 0 0 143262.5668 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 268034.9849 0 0 0 0 0 0 228986.7451 0 0 0 0 0 0 0 0 0 40091.90642 0 0 0 103911.7399 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122662.7807 0 115772.9067 0 0 0 116585.2559 0 0 0 0 0 0 0 0 0 0 161651.884 0 0 0 0 1232468.119 166759.7126 0 0 0 0 144911.0559 0 0 0 0 0 0 0 422.237_205.9 C12335 Militarinone C M-H Unique NA 422.237 205.9 3 422.2533_176.1 1473579.938 1012025.686 0 29277.12416 209178.9465 214913.0437 1481202.672 1404314.041 1750110.992 1109642.852 1337896.336 1593419.636 928055.2367 1212273.021 1387236.693 1875468.039 774006.753 2469745.327 1305654.277 1690883.288 748203.8872 1815434.293 1695559.17 2355437.074 219795.3876 182714.4102 1303196.915 1615723.685 1683159.608 2490542.81 1294106.468 1214035.571 1126050.53 1225676.325 2313786.494 1676659.467 2286383.734 1184197.543 1419570.175 1166647.465 1324768.061 1462443.151 3485984.437 1158174.882 286372.701 312190.8039 81762.2262 87766.97213 1576230.677 506360.5245 0 0 322939.3353 302434.4845 1086319.745 1461967.623 1207069.909 1249460.072 1814716.763 1597042.881 966115.6398 1324221.374 865233.4939 1303610.01 2182188.949 1015426.657 1286249.699 997431.7611 1129398.171 1085831.019 3431525.132 1268046.835 0 356660.8652 2783235.613 862240.1528 863680.7562 2963039.275 957402.6029 2863545.178 1053625.13 1342816.849 2796330.884 1613793.619 829722.5919 1741942.403 1167674.774 2117248.818 1331909.745 1906424.688 1454178.64 1802189.471 535163.0373 499659.1612 0 205743.1849 809373.7175 495962.6183 0 0 199437.7822 80909.42799 1519900.742 1666735.966 1718106.092 1481304.169 1295714.356 2395540.772 2726550.71 1384195.218 1169803.358 1145941.448 1691493.911 1691736.447 830006.7035 1504685.601 1432219.759 1285929.628 1331922.319 1351430.222 0 138289.3591 1627822.442 1356567.265 1241249.448 1449435.208 1592683.535 1141728.307 1209979.477 1259646.647 1624473.794 1517302.669 1791438.877 1566021.744 1926097.088 1561091.408 4477184.619 1207095.69 1811519.434 1441835.446 374112.5647 386948.2826 252493.1038 0 1038788.697 1580972.687 121646.8184 0 909500.4364 874572.0727 1155447.436 1510843.886 923594.7708 1309563.521 1430209.574 1408061.276 2257032.327 1430622.419 867143.7551 1180322.236 1083809.674 1047209.764 1007006.624 1253125.676 3235613.053 1043252.961 1500358.133 869965.7502 809599.916 1079331.362 1219439.139 944055.4702 993914.1472 2435682.811 812307.4836 2186153.573 890984.1805 1310780.65 3112291.949 2626316.072 1004167.753 2274075.432 2850789.812 1693091.837 993217.2923 224363.1598 433517.6161 183784.0143 0 1697748.376 729047.5144 422.2533_176.1 C19914 Myriocin;Thermozymocidin;ISP-1 M+Na-2H Unique NA 422.2533 176.1 4 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1433330.304 2527540.26 1850366.483 1812851.102 2538078.922 2965813.576 3319390.181 1922848.214 0 0 0 1705566.241 422.9177_31.2 - - - - - 422.9177 31.2 4 422.9403_222.8 0 295402.1401 1248307.357 1250814.21 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 1153058.913 844700.0315 344248.8299 145014.325 1445442.841 1324279.517 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 861613.6948 820181.0018 37579.9253 248364.119 905531.9517 965887.4247 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145996.6284 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1405266.075 1340177.85 268269.5268 256570.2743 1324956.273 1502416.766 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 892695.2607 865721.6749 256062.5677 0 422.9403_222.8 C17127 Prepacifenol epoxide M-H2O-H Unique NA 422.9403 222.8 4 422.9594_235.9 248526.6794 0 460765.7997 794246.149 1364339.592 1118600.52 960423.2841 844915.2563 865675.9586 793618.1927 769919.7294 778027.5666 736800.3827 742074.4626 778986.8634 570160.8761 703433.0011 761307.2692 796526.1895 810433.9408 793094.7533 798519.3647 631850.7781 850283.7605 781765.5399 873275.0675 901776.5152 873029.0852 655440.7903 989924.3985 679683.2201 841818.4108 828417.6773 694782.2237 705149.4034 953619.2558 737920.4747 672595.9187 485791.3359 646298.0484 630602.0501 603120.1118 584955.0532 506023.8092 537525.6254 593263.029 0 0 0 1025220.032 0 0 1331521.542 1278264.247 1039519.552 795594.138 779077.7128 743314.0591 0 822170.4872 759121.3888 866486.9915 783810.0904 634553.8364 597062.6217 787981.6737 642343.5745 733089.3833 727140.3961 637293.4789 817510.2959 764432.239 669453.2186 708164.2346 721411.1599 679410.5104 712394.7454 586099.1411 609407.9547 617953.9304 567286.0126 582322.8638 679557.3383 601674.6888 711744.5776 785630.4623 790873.0548 703416.634 668323.7728 718590.983 745583.2629 787301.0599 648430.796 552424.962 0 0 895918.3832 194885.0663 0 0 1374152.135 1239962.508 1085618.67 876935.9801 893429.3255 797035.4894 718688.748 831757.5029 874467.4471 593867.8737 634637.5769 659148.683 682893.7224 617685.9749 618691.1131 624833.048 614549.5113 704295.1687 800626.3187 675927.358 740741.6967 634710.6386 755718.9046 716248.7479 744740.6337 699684.9347 786288.5084 683157.4361 625378.2004 580724.5567 618119.5893 646797.3716 812904.1361 760813.7665 856400.4658 690694.0273 766251.4562 722787.9826 687506.118 746614.7301 711927.7344 728997.7914 0 0 0 0 0 1616364.793 1044851.256 1090536.309 954302.9997 880827.3187 816264.2594 825942.2744 804871.976 694268.0067 752326.1479 833363.6748 728786.5998 768872.8049 789822.0934 755602.9015 659749.1823 734562.682 810323.2057 723499.8788 718456.3345 748950.5966 702144.2932 665131.2304 533652.7071 624963.118 615387.1399 648040.3759 648145.4208 642719.8739 652195.666 663371.3809 667869.3395 658729.5062 656897.6986 679615.3975 625843.0427 543836.2798 573139.6472 584243.6355 597360.3676 0 0 0 0 422.9594_235.9 - - - - - 422.9594 235.9 4 423.0068_168.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100092.6998 0 0 0 0 0 0 0 99536.88061 0 0 0 0 0 0 0 0 0 0 158384.1401 0 110047.5344 0 0 0 0 0 0 0 0 0 0 0 183401.2531 0 0 0 0 146470.9757 0 0 0 184833.9063 118960.5049 509809.2083 0 0 211841.2196 0 0 153425.3401 170914.038 69417.44008 188778.1511 0 0 145080.1317 156313.3594 165842.1015 0 160967.927 213217.452 129611.4414 0 0 112158.7659 0 167277.2141 142493.4571 0 0 0 224141.3782 153250.4357 177002.1268 0 0 0 0 141513.9996 123095.266 216175.5984 195853.186 223739.4065 195422.0989 209582.7196 0 114387.2143 192265.6529 171531.822 203450.3149 226395.3472 100514.2164 110770.9884 125611.6761 191733.9094 78778.91212 91664.78304 175100.6121 310127.1293 267768.6004 146642.617 127796.9613 126258.6538 255987.8674 0 154402.8787 347849.9102 137838.9996 270555.5101 0 64329.9745 113024.0721 74241.73792 118188.7869 230526.1935 147115.1236 183391.229 211457.0112 139503.6483 220796.0744 149143.0609 174909.0179 0 0 0 0 181156.4466 87725.69076 100612.0059 101700.8341 50956.2211 53976.25255 55317.07609 106451.5809 64443.99971 99618.04257 174283.9517 98211.69373 107376.1069 121722.5603 150755.1553 110994.3419 48352.81316 187935.3806 166780.4906 161971.3904 168103.3844 174271.2379 139920.0101 118268.3015 76337.98151 143725.3671 242454.0549 241586.2523 196525.062 182801.9139 381763.4373 264024.4274 244336.3586 156179.4109 277196.4784 218200.5683 174065.2081 251229.2283 204707.2478 341553.4007 358369.6034 244849.9661 188389.1677 315348.8252 290987.7598 423.0068_168.6 - - - - - 423.0068 168.6 4 423.0173_56.8 164546.4918 0 82628.04026 67913.55432 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5504717.588 0 0 0 0 0 0 0 0 0 0 0 0 82133.70405 106521.5961 0 2756608.293 233144.825 272774.3032 0 0 936774.404 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 126726.8278 102645.2077 0 1274739.251 362963.7608 428879.203 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 0 0 0 0 330382.9887 0 2743108.441 124794.5535 112740.7684 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223253.8219 139395.2169 0 517097.7847 423.0173_56.8 - - - - - 423.0173 56.8 4 423.0712_215.3 0 0 316548.9619 339873.2679 1091070.274 1170624.979 1771485.048 513232.0982 500799.0859 642209.2866 727708.1931 3433995.118 518526.3157 647312.5778 1845305.109 526921.4085 2306984.239 544325.0621 596196.4993 1413890.402 524622.5427 835343.8173 468963.5812 2239083.639 1650885.514 1776693.863 361981.3691 789652.6684 470337.7735 777519.5341 924197.1242 833304.2894 729224.8721 1083467.204 868223.0821 573083.2405 1752924.808 742049.872 847636.1314 1184239.916 1186998.435 1543773.931 1379658.109 1519107.627 366929.6537 426943.4038 472891.6548 369844.0741 0 0 0 0 0 0 246247.6094 435452.4206 527858.5127 391423.8148 334022.8118 1904489.172 0 495671.6939 403033.0678 1609013.202 546965.62 719375.1233 2748125.621 998116.4582 962581.7227 1384999.9 1381204.362 1080381.933 1264370.223 1468499.133 936089.513 2256669.585 1243473.932 812594.9541 1238140.493 835243.1921 1595473.63 1515413.713 1124652.447 1889571.583 683059.1986 1335149.091 888932.2443 1439431.603 1456090.724 1715658.03 1312434.713 1376060.492 665466.2965 1090238.458 1664953.641 0 0 0 0 0 0 0 421777.6653 922756.2289 1283565.654 2807426.723 1264362.56 1913652.265 1083809.729 1414389.606 645886.6773 376372.9566 1855603.639 424185.8568 0 1374321.748 923164.5823 832298.1959 579788.1116 1075389.262 196746.6678 337244.4032 1572662.109 1572899.556 901770.6908 540141.3686 961483.2651 1572705.861 2704358.5 878927.5092 1671478.627 1407870.991 1746074.225 1572690.822 2432254.742 1145863.043 1299891.132 1262650.302 1948573.319 1723749.689 346864.4079 432752.1638 551332.5769 0 1781899.491 0 0 0 0 443189.4731 422183.4941 1286457.924 1136267.986 465961.6282 595928.6686 450236.2367 508789.5184 412688.328 1123733.591 875546.9449 459753.7073 602201.0785 694891.5006 772661.9171 585143.2363 1275361.926 478750.3429 914030.6724 1056764.608 894963.0019 697057.9452 909677.1757 564307.4502 3315749.108 2306552.478 2034515.546 1914882.878 471908.4412 3621974.82 1912287.678 754077.9146 1464585.203 962007.8689 1095245.911 863553.1913 400072.4731 484294.7053 1336310.879 1060854.572 1322825.15 0 423.0712_215.3 - - - - - 423.0712 215.3 4 423.1494_179.7 0 565705.2305 0 0 0 0 710821.4451 1172425.168 911729.26 1267334.835 1578034.269 1435844.679 1600525.653 1174688.591 773738.7666 1629508.708 1165169.721 1128124.55 1995337.791 1052444.19 1779188.208 1025385.981 1423658.844 1593185.25 0 0 1385293.517 1955771.412 1553472.28 813064.0187 1830932.092 2070708.31 1791232.449 2281666.805 2095546.408 1062331.203 928828.4089 2197953.48 1658329.763 1759926.002 794562.2558 1064857.825 360354.0689 507566.5003 0 0 0 0 627655.9643 859474.5663 522697.658 0 514356.6138 524201.0143 2229352.85 1004467.486 803601.9024 677388.583 694400.8258 661509.7274 782785.4312 699415.8245 763613.1985 853506.4687 807193.3781 917860.6507 1035688.007 1039916.515 1068641.379 810195.3945 1463052.592 772903.0538 546711.5431 543807.5317 757408.868 1586582.82 769379.3649 1143064.557 963600.2077 901915.0292 1134177.543 981440.1846 5428417.31 3696723.06 728305.8679 976967.8887 758036.7126 909766.6608 865864.698 1073060.793 806319.2958 823303.9748 551398.0208 548059.3163 0 0 951795.7068 877970.7366 0 138604.4676 0 0 1211736.05 1226584.108 2196236.813 1306111.827 2518066.95 1059708.417 667718.3666 1193398.332 997145.8454 577357.2048 694949.0929 1258811.926 1024036.633 1288977.825 691877.9458 721439.1996 1027467.781 731525.8922 0 0 1318497.84 1043647.727 1203142.3 1297494.671 1542498.762 1043878.439 4009105.811 843430.7805 1235039.097 3182325.254 1092425.524 774554.8311 884377.1796 1221859.523 1554350.905 639940.9527 1350363.429 940502.1006 35745.83797 0 0 541143.4707 1027778.183 846826.1011 323854.3486 187683.9531 61716.75732 100741.3142 1512500.727 539349.4707 903840.3758 4641917.988 617491.1188 795631.8456 419149.4984 341963.8502 1366068.091 586331.9897 970877.3229 976110.3445 835816.773 1378133.334 848698.3625 1383662.693 734207.1409 91022.92674 384187.9416 713368.157 977852.0357 1160163.057 1079203.934 907312.4044 1594945.51 1844464.356 811360.9981 1029356.821 1779045.058 1584648.641 1208685.735 935555.8469 860461.0231 1364146.44 2291344.41 244867.4011 168167.7008 953101.0588 873554.9308 1393700.125 2484641.484 423.1494_179.7 C02822 Cortisol 21-sulfate M-H2O-H Unique NA 423.1494 179.7 4 423.1587_179.2 0 0 0 0 0 0 0 0 0 0 0 98881.30091 0 0 0 105925.8014 0 104499.8238 138675.6133 0 117052.9102 71645.76757 0 147697.5549 0 0 73863.71789 0 0 0 0 139683.9019 154229.7281 185287.4367 0 78859.97653 0 174498.6774 61758.20625 134547.8206 61467.53166 35735.89245 17806.57125 40290.26877 0 0 0 0 0 0 0 0 0 0 149858.5162 334511.831 0 22444.47886 0 0 0 0 0 405564.6318 368168.4208 23899.1109 36614.2611 40355.34377 64238.01946 80002.74489 67346.24037 13836.71844 0 0 299244.9514 86138.61741 0 55022.60944 0 24339.41022 60254.49812 0 395050.9782 264974.1348 0 94705.08835 0 112836.651 21126.86943 34189.69167 23934.18868 25411.47513 0 0 0 0 0 0 0 0 0 0 256275.8536 0 107206.6517 44337.13221 93860.11692 181514.9778 18800.06181 0 38933.87389 58655.85402 0 23718.77775 18295.74219 37499.63619 154349.7752 0 45046.78612 86159.40254 0 0 0 51855.39185 38827.03801 0 0 42381.51218 135310.4976 0 0 0 69252.38291 0 0 33318.88276 69732.85351 604637.3954 53538.78399 37320.47766 0 0 0 0 0 0 0 0 0 0 0 0 0 109117.8844 368851.4773 906592.0188 0 0 51296.42173 77200.95861 0 0 0 101666.5574 46051.85597 59915.54924 0 0 0 46225.24212 0 46455.17176 40437.77534 0 0 0 0 29373.92405 100787.7338 49532.72367 137564.0618 0 86860.61164 0 93720.83999 0 0 0 0 0 0 423.1587_179.2 C01674 Chitobiose;Diacetylchitobiose;NN-Diacetylchitobiose M-H Unique InChIKey=HSRZMOSQMYFZBL-CGKOVJDHSA-N 423.1587 179.2 3 423.172_174.4 0 1323588.896 807511.1061 877927.1317 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 843472.3302 770629.6608 761998.7721 870954.8165 972769.1143 1091927.269 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 984180.8363 860810.9801 901304.0782 787499.9261 829203.0437 706209.3668 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 844155.0121 901770.7908 1218602.277 1038253.388 797747.1222 864150.7082 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 926864.8862 643903.4657 621832.9838 0 423.172_174.4 C06914 Clindamycin M-H Unique InChIKey=KDLRVYVGXIQJDK-NOWPCOIGSA-N 423.172 174.4 3 423.179_288.8 1196284.404 0 0 0 0 0 0 337973.1009 422435.8509 608927.7122 672435.9973 705180.7986 715113.0424 556144.6644 767137.3042 411309.8409 453605.1607 656258.1521 357134.7785 449251.0821 339774.8288 214509.4527 344047.6645 317412.8004 1366135.063 526755.314 241776.7679 154898.4975 273094.764 277604.1372 252014.5475 226546.6278 0 72906.46649 291620.2976 172637.6458 365044.6945 360017.1545 52039.65845 2595169.862 397729.4382 192270.6492 0 119844.6856 600768.0421 803288.8679 963745.2749 291014.6682 0 0 0 0 0 0 0 140054.3097 1248598.629 236882.7011 327789.2339 107811.59 0 0 1698085.3 0 0 0 147935.9412 884056.2281 0 0 220263.3853 478232.5322 448907.0359 583392.4344 0 0 370729.9935 251480.6674 0 460901.8785 0 0 0 0 381756.7018 440556.8772 0 399005.9653 0 0 0 0 900509.85 406429.5589 0 0 0 0 0 0 0 0 0 0 0 0 208775.6825 0 0 0 0 0 0 0 0 221243.8289 1736455.124 0 258209.6853 0 433841.2491 0 0 0 599287.3736 0 0 203762.1603 0 0 0 0 0 246082.5162 0 0 0 0 0 0 0 460349.184 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174412.0221 0 0 0 254403.6191 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 618812.2632 427415.9111 0 0 0 0 423.179_288.8 C15161;C15209;C18053 22-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-7-hydroxy-2H-1-benzopyran-8-methanol diacetate;Bisphenol A ethoxylate diacrylate;Sophoraflavanone G M-H;M-H;M-H Multiple NA;NA;NA 423.179 288.8 3;3;3 423.2186_216.4 7339938.25 13298304.96 12529344.53 8372948.627 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 6470159.867 7508558.952 5724180.064 5605727.299 7415890.184 7812804.844 200635.0846 373372.3108 267737.179 0 594583.0954 0 0 0 750665.7742 430956.1577 246318.9351 0 384593.1708 0 0 260993.9272 0 203290.3965 156809.3162 0 381688.153 294261.6696 0 0 372406.8874 257631.8443 0 683174.2102 0 0 0 0 0 337054.8167 348405.1022 225457.3604 204297.9677 0 254220.2575 343176.587 473777.1382 316282.309 13135505.25 19383824.02 7093305.172 6033674.138 11133290.54 10754742.7 0 329276.771 0 262273.6657 452019.4066 0 301193.7603 0 0 430660.8041 0 0 0 368895.3167 369878.3502 0 290598.801 299390.4484 257349.7005 304700.5507 497677.6796 475415.6042 246001.9748 367102.5236 395673.9911 275487.8164 220063.6601 332671.8704 686259.4629 329720.8574 0 334965.3603 244566.0573 0 553527.7533 344135.8772 0 315296.6574 290362.0315 0 381286.894 323917.8996 15294777.79 14884153.22 9883734.459 5530091.765 7922105.528 6515842.244 103223.4639 165390.2085 88229.27621 0 1703206.584 258975.0267 80698.89939 0 106799.9818 0 616423.6497 0 0 0 0 0 148808.0613 0 0 221799.6641 186775.3986 0 131769.8436 207096.0677 203349.6595 0 182951.0627 0 0 225397.1678 343042.2463 0 161969.4122 0 0 95565.16808 117884.0196 176444.4386 185247.1881 15512173.85 14389295.58 13464899.42 2321312.617 423.2186_216.4 C16986 Licoricidin M-H Unique InChIKey=GBRZTUJCDFSIHM-UHFFFAOYNA-N 423.2186 216.4 2 423.2309_207.4 0 0 0 0 0 0 0 817245.4634 955603.2488 897953.2159 831777.5881 867568.3405 919073.6419 849575.3434 872072.7436 899839.203 824763.8079 1027626.544 937721.8609 909561.4577 881255.3398 999572.115 777770.6204 980703.3468 888745.1147 894841.6041 867768.9206 1236539.999 985932.468 978308.248 1086994.013 1051161.445 979165.9283 1169340.414 1114242.464 1089226.394 957493.3879 1130043.315 1140892.832 1232644.651 1033952.677 1139555.697 1012162.497 1129345.585 1052178.482 1069073.083 933066.1082 4649843.51 4317853.53 0 0 0 0 0 0 739821.0734 736688.8816 668109.784 642249.6007 914702.8886 197097.4196 1282697.992 4626092.787 1252795.328 909828.5231 1109275.298 1358224.08 1342251.718 1219664.349 1231456.912 1809357.148 1314009.279 405497.3634 903922.0537 1360699.357 1837046.769 1787736.121 1415591.339 1320339.221 1242381.267 2063479.739 1771248.15 1626023.598 1703022.094 1493582.959 1677278.853 1624992.38 1445626.007 1721755.002 1589146.037 1579818.121 1117589.714 1517413.486 1174062.188 1180070.096 807531.9635 0 0 0 0 0 0 1867936.94 2313216.923 1860143.943 1515168.195 1506342.072 1739426.913 1824618.139 1174564.868 1085838.492 767534.0267 1367636.909 698291.1228 747296.5201 1740706.813 1167439.73 1619399.285 1448956.118 1417504.06 477088.6933 116288.9894 1149803.154 1353195.676 1711145.717 1324134.985 1027456.625 1435047.606 2461872.406 1508660.973 1426811.981 1231191.891 2270937.123 1811180.654 1849982.102 1385689.673 1468333.829 1492327.8 1746375.782 2237992.664 1251982.683 1050552.608 1394517.265 639973.3976 0 0 319898.7807 247045.0795 205812.1281 492600.5096 1137010.072 928454.6937 1527380.267 1267646.618 1121963.507 1015160.621 1512242.042 1273473.372 709510.5917 891374.317 1057744.673 915035.3447 1005804.777 1045568.57 1002961.036 871466.5094 950640.4092 655430.6024 795590.7663 1618607.031 1323726.295 1637463.82 1169002.807 1459530.158 1665638.234 1708524.313 1623665.845 1925363.463 1468624.624 1656149.596 1674985.009 1719874.014 1673712.775 1593550.367 1465948.657 1361845.382 1416690.072 1154799.486 0 460773.9285 6103099.722 423.2309_207.4 C15173 3beta-Hydroxy-16-phosphonopregn-5-en-20-one monoethyl ester;(3beta-Hydroxy-20-oxopregn-5-en-16-yl)phosphonic acid monoethyl ester M-H Unique NA 423.2309 207.4 3 423.2576_251.8 10256993.74 4975008.713 5173087.37 5125739.88 3899738.286 3871814.206 3506129.611 3366914.494 3917692.043 4881009.691 5095508.005 4168948.304 4331344.679 4075529.968 3730341.125 5009777.445 3969142.87 4507825.012 4358601.37 5209585.536 3849899.959 5032502.26 5400569.395 4833674.491 4353051.302 4735358.528 4461654.839 3982091.035 6099641.756 6029729.902 5515287.741 4400996.753 4945704.341 4959217.246 5768111.322 5151292.051 5875273.443 6366011.13 5597965.382 6656534.113 5092677.328 5972519.721 5704440.18 5473060.451 6987054.659 6040351.67 9053629.598 8178762.898 6150248.13 2559236.807 3899327.055 4642978.86 2099815.669 3974263.193 4094116.755 5014338.044 4059641.885 2757491.979 5990119.242 3938758.336 5470961.428 5701061.607 4805941.496 4760084.224 4438600.586 4441959.257 5234190.472 5123706.758 5706948.894 5928989.03 5715155.467 5826943.86 6058053.52 6507736.134 4887485.612 6247903.042 6510857.708 4832930.057 6272852.989 6604263.975 5383658.613 3390345.648 6395717.052 5480281.72 4727874.813 6687572.014 5944414.483 5997432.106 6213690.902 6792711.416 6326243.989 6949108.793 6186641.251 7480823.39 5073729.539 6309072.557 4352417.897 4140125.228 2913685.24 3229692.634 3045010.317 3034086.788 4460446.079 3950473.189 4386414.267 5853919.543 5479954.454 5873903.309 5315966.491 6159988.749 4123322.624 3501564.109 1631925.494 5623032.656 5109369.291 4777215.872 4809329.253 6423730.691 5336568.215 6597639.886 7207559.24 7146665.305 5930888.224 5374065.487 5744941.103 6553103.613 6186057.889 6797949.495 6781415.363 6269219.333 5423071.276 7036701.524 5275767.539 7298582.058 6257322.081 7105512.726 6862263.862 5855895.877 6971994.967 7127304.52 6326430.015 5588145.689 4864034.507 5280450.89 3048755.429 911608.6644 2417708.675 3681146.054 926478.5635 2599185.775 2911591.467 4272354.216 4846849.906 5479196.959 5579445.406 5526201.357 5863669.16 6000339.522 4097189.779 5939397.067 5627960.164 5312467.486 6121260.92 5953538.03 5973630.705 6310425.869 6031061.009 6501739.217 6610404.451 6091746.313 6062243.727 5477797.142 6597648.058 6617152.54 5842188.984 6278625.051 6439840.583 5816716.369 6692506.009 6587924.112 6010389.525 7050969.302 6748281.105 6839053.375 6670955.461 6877453.329 7137421.317 3842749.512 6257293.535 6255492.598 4309325.032 423.2576_251.8 C14443 33-Dimethylbenzidine;33-Dimethyl-44-diaminobiphenyl;o-Tolidine 2M-H Unique NA 423.2576 251.8 4 423.2729_230.7 6585423.194 957915.2537 2710125.988 2573960.197 0 0 0 0 145387.2092 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195056.5114 0 0 0 0 0 0 0 0 0 0 0 283445.3343 0 0 0 0 0 0 0 0 0 0 2222821.632 2126409.717 905018.1943 1303727.242 4398670.001 4561009.221 0 0 0 0 247835.1108 0 203358.4224 0 0 0 754263.1012 0 0 0 0 361613.2777 0 0 116574.6014 0 0 0 0 0 180122.7916 0 0 282169.4045 0 0 0 0 0 0 0 297651.947 0 0 110724.9591 0 0 0 4170577.357 3843204.187 1081729.443 1316945.435 3969907.935 4330811.956 0 1615658.066 0 215297.5094 0 0 255466.8536 0 0 0 284379.299 0 0 0 0 244440.4022 0 0 0 333226.785 0 0 0 0 192813.8341 0 0 0 0 217050.9662 0 123088.2124 0 0 343754.138 0 0 0 0 0 0 0 4522343.805 4204932.86 1682614.646 781790.7909 3169806.742 3121448.386 0 0 0 0 772783.9531 0 0 0 0 0 152222.8511 395001.1676 0 0 0 0 0 0 0 0 0 0 0 392524.3915 81971.81258 0 0 0 0 760223.0114 0 0 160749.6395 0 0 0 0 0 0 3650367.732 3400411.983 905477.9242 6270378.632 423.2729_230.7 C17651 alpha-Phocaecholic acid;3alpha7alpha12alpha23R-Tetrahydroxycholanic acid M-H Multiple NA 423.2729 230.7 3 423.2729_97.5 148967.3756 403591.9829 169598.5669 170189.1486 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 51907.66146 0 0 0 0 0 0 0 0 0 0 157359.1361 173261.7846 306594.3548 308137.1464 224978.192 210001.2818 0 0 0 0 293380.4034 0 0 0 0 0 130212.987 0 0 0 0 68972.79194 0 0 0 0 0 0 0 0 114861.3536 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176455.4795 167933.8791 275116.6957 336543.0168 222769.305 213724.5856 0 0 0 0 0 0 0 0 0 0 190983.7329 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98555.34025 0 0 0 0 0 0 0 0 0 0 219048.6115 176330.0844 268805.5052 182300.388 215560.9364 139701.8669 0 0 0 0 63715.24115 0 0 0 0 0 42122.19943 459224.4218 0 0 0 0 0 0 0 0 0 0 0 33372.0402 0 0 0 0 0 0 0 0 64569.96859 0 0 0 0 0 0 139074.3805 145583.0145 203726.326 277639.6602 423.2729_97.5 C17651 alpha-Phocaecholic acid;3alpha7alpha12alpha23R-Tetrahydroxycholanic acid M-H Multiple NA 423.2729 97.5 3 423.8375_25.6 1767541.232 0 955778.6812 710037.1206 2173272.719 2239882.149 2411309.149 1541661.733 2260573.944 1898735.767 2027015.651 2094264.953 2475549.112 1881932.329 3775963.833 2682665.483 3379136.591 2365079.98 1951064.407 2931875.443 1989111.288 2355528.107 2371861.013 3721094.447 2201917.03 2158164.297 2094954.594 1740647.199 1858925.683 2105590.049 2039469.25 2472863.91 1997725.651 3243238.67 1776169.169 2568424.013 1895912.896 2332815.866 2564347.573 4607855.866 2148766.897 2040844.652 2034620.438 2302050.928 2892546.555 2608703.014 1164650.177 1495659.428 0 0 1668332.592 579622.1816 2206038.9 3314892.291 1517231.3 1585570.394 2171596.311 2211040.721 2241155.852 2357201.198 2221096.465 2126872.75 2620426.974 2826236.673 2438221.927 1954447.436 2693563.767 1656138.675 1772449.809 2474044.897 2432419.445 3279433.707 2105131.251 2297320.155 1842849.582 2410350.493 2710927.024 2635337.466 2600674.925 2123446.859 2789526.644 2018386.854 2104152.189 1840819.241 3225331.732 3145799.876 2155425.141 2340753.029 2764487.201 2436301.066 2756197.659 1947191.037 2958706.446 2536646.473 1084291.509 4374683.615 0 0 1001464.322 1529391.307 2202763.706 2394754.046 2360610.56 2487612.242 1990871.929 2654665.564 2265156.212 2899282.13 2196621.156 1655370.543 2139157.129 2630954.591 2342254.428 2129328.229 2644285.405 2421409.514 1857333.844 2647812.64 2089634.172 2843839.044 2338868.173 2037985.909 2290638.33 2684988.563 2395947.585 1682351.087 2314916.303 2850524.982 2545494.418 4162519.599 2870569.793 2727695.552 2080526.939 1610278.188 2931861.15 2683282.09 3060722.262 3397833.282 2958678.814 2386046.484 2346870.152 3312767.99 679674.259 609604.5069 1467793.695 0 979894.3838 1196590.674 2539019.329 2981906.013 3277594.587 2192725.492 2710987.496 2174575.568 3198450.381 3051128.156 2904499.414 2305658.424 2163258.741 2531396.782 3377926.137 2790983.889 2805604.679 2111757.884 2391994.844 2651191.295 1998075.515 2927549.159 1861059.566 2793276.961 2355772.315 2150631.586 1937119.892 2609916.005 2244258.225 1752821.293 2417834.798 1726619.507 2738802.096 2229935.174 1682334.264 1681905.966 1775745.906 3441126.678 2292421.886 2703459.9 3050453.664 653696.2913 1486317.329 148115.3596 2106037.073 423.8375_25.6 - - - - - 423.8375 25.6 4 423.8504_22.3 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 5950597.642 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 0 0 1167833.738 1160086.479 1698808.31 2119865.754 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1750148.189 0 0 0 2780716.814 0 3140318.434 0 3128834.338 0 0 0 0 5368569.433 0 0 0 0 0 1733889.813 0 423.8504_22.3 - - - - - 423.8504 22.3 4 424.0708_217.1 0 0 0 0 212301.086 144033.7722 358052.6572 0 0 0 65072.08659 1343832.411 0 0 648697.142 0 846755.935 0 967025.7799 214052.0917 0 73112.05817 0 781075.2714 681055.8598 678445.6444 0 0 0 0 91242.17476 255831.5552 0 0 0 0 515126.5761 92000.49591 280578.3414 258709.6408 128825.7419 351485.6954 6387.52929 227956.8554 0 0 0 0 0 0 0 0 0 0 0 119389.0695 0 0 0 686726.8559 371344.8225 149354.1391 0 408438.8707 114561.1475 122493.2897 1193420.74 50212.88721 65575.66305 430567.5433 98131.62037 520029.8801 228667.4866 299727.1381 450772.3722 817503.8155 190787.0013 0 620276.8158 322886.8017 326172.4188 542632.6644 125344.016 479310.4925 138753.2441 419707.3865 68692.86085 486869.7476 547988.6268 576690.8405 60753.50888 116771.3616 50416.48991 73078.68232 975318.1185 0 0 0 0 0 0 0 0 154638.7806 143009.3222 933027.2153 127052.4152 977871.7265 111491.3082 874970.0458 0 0 813156.7287 0 0 548126.7167 0 0 0 0 156240.6903 90898.63949 256352.0072 282781.0133 382300.2113 63858.27784 166203.9412 515339.0858 812192.7897 93695.59116 234815.4266 495455.2733 393434.7879 248364.8577 999467.8615 139293.2291 108172.0691 63475.12655 571673.3922 650754.3415 11675.12839 0 0 0 623592.4993 0 0 0 0 0 1743996.75 196897.3294 327483.3136 0 144592.6334 0 141314.2417 0 272952.2485 0 0 136914.0661 0 0 256638.2642 290070.9027 371622.2731 146051.7254 146963.6459 0 0 160314.3236 112758.6094 895453.3222 437380.0663 575209.1415 322146.0957 189133.5413 825905.6193 508717.889 198246.3687 264315.1889 135251.2944 211647.1934 0 0 142153.9854 157412.1788 764115.6172 299331.2722 0 424.0708_217.1 - - - - - 424.0708 217.1 4 424.1535_179.2 4951.276733 0 0 0 0 0 100767.7147 150456.0415 132610.634 190781.1398 295757.6293 256391.6189 322666.5793 207082.402 116729.5789 323486.6756 132867.3759 213766.0026 364218.128 178233.5732 340108.8651 164989.6636 225586.2878 315146.2587 0 0 225074.6511 378020.7745 262254.6614 92379.2742 340724.8609 389413.0026 328403.5596 442207.1673 465204.036 171507.0284 148123.6616 412321.2122 302105.5261 316840.4781 96958.60728 155633.3616 12213.47008 40936.23672 0 0 0 0 0 0 0 0 90612.31441 149677.4165 427430.1978 180078.5043 137241.0355 107689.9667 123374.677 129365.048 136912.7193 105217.5848 127304.6631 157354.4124 143231.4065 170819.7846 180931.5261 190432.0787 194913.7963 143635.9963 269527.2774 134720.207 86537.48881 82435.23678 124769.0203 292334.2491 128783.4877 208706.6841 166528.2502 161707.8063 209102.2652 181079.2684 1081981.779 747885.3175 127061.6289 171278.2263 129793.8611 164647.8387 150710.4117 195734.7872 139442.1561 141022.6787 84830.94476 111802.5286 0 0 160201.4551 0 0 0 0 0 182252.6939 219621.2718 428791.2913 237880.8841 479871.1974 188417.1827 84690.42936 206478.5532 174136.6512 58447.13342 96979.04633 199163.7872 157207.7518 230112.0612 94436.32825 95977.74722 188179.7674 113310.2527 0 0 217698.2077 171542.2953 205600.7101 198901.4433 275041.13 151287.8008 808647.4939 154904.8232 207091.0847 617899.1227 180652.5147 132580.6607 143978.9702 224308.4437 257444.5 84465.47835 254562.8715 142179.3621 0 0 0 0 112357.6237 91550.79403 0 0 0 0 245675.4414 56414.92036 151900.3147 892587.3239 97775.40602 116781.7941 175430.4347 43831.42386 234613.3207 82525.80361 178399.2228 140434.8076 108764.132 272672.7508 149794.6258 258392.6414 106124.1978 0 0 123207.5303 180320.5714 203362.5312 168482.4011 134436.9227 287186.6991 334047.2373 126381.7098 170820.7911 313482.776 307827.6843 230694.384 153211.7475 151696.0612 251075.9274 409054.9355 0 282142.3767 0 0 0 501926.2829 424.1535_179.2 C07072 Losartan M_[+2] Unique InChIKey=PSIFNNKUMBGKDQ-UHFFFAOYSA-N 424.1535 179.2 2 424.2214_225.3 2756003.095 3048129.091 2258850.331 1890600.456 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 1411694.014 990475.8521 1088834.175 1110866.903 1789250.691 1434435.452 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 2330669.669 1120322.231 2522892.95 966972.1028 1316798.11 1142969.572 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 3368118.276 3086139.532 1999318.545 1186408.473 1150819.397 1021160.636 0 0 0 0 439076.2997 0 0 0 0 0 150289.8849 0 0 305355.7093 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3543080.056 3302820.563 3080614.201 1432287.28 424.2214_225.3 C16986 Licoricidin M_[-0] Unique InChIKey=GBRZTUJCDFSIHM-UHFFFAOYNA-N 424.2214 225.3 2 424.2348_206.4 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 126177.4997 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244028.4755 0 0 0 0 0 0 0 0 0 0 0 0 120952.1341 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255925.6909 0 203939.3808 0 0 154816.2978 0 0 0 0 0 0 0 101270.6284 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146923.2677 0 0 0 0 0 0 0 0 0 0 0 152949.9308 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194658.2223 0 349134.8457 0 269350.1074 365889.2967 0 126053.7957 515328.4325 424870.3741 161432.0809 0 0 204074.3456 0 0 0 0 0 0 0 0 424.2348_206.4 - - - - - 424.2348 206.4 4 424.2439_186.1 551553.0942 720385.7528 475201.5374 465146.0071 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486143.9077 437875.6519 621979.3016 567246.98 540738.8072 517335.103 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 0 0 461913.1408 398896.8883 437439.169 528456.3041 418105.1595 423764.146 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 0 0 0 341839.862 433823.9613 520222.3002 540440.7411 431509.1129 433796.3205 0 0 0 0 202990.1596 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 466630.5639 479720.8235 566419.1275 695089.9344 424.2439_186.1 - - - - - 424.2439 186.1 4 424.2615_246.7 0 0 0 0 883086.1486 440182.0903 873026.0595 319367.6962 204307.8499 431138.6499 493332.3085 422711.5106 1255222.885 777309.816 1279387.117 442510.2385 884729.4678 232535.9713 1270660.618 184087.1338 294583.1062 376715.9301 903804.1435 542222.5204 412388.5806 636712.2481 731403.0513 211379.758 215002.2738 69220.47327 136520.1433 236334.7663 618207.8876 560368.6868 773602.3166 845251.936 814101.0056 518750.3316 323258.463 382364.3045 117440.5084 513594.9529 674452.6856 626885.6951 658532.1008 1019789.568 4237421.213 1630893.097 0 0 0 0 231200.2943 406549.974 784016.5529 301416.9023 387596.3762 614299.7256 505275.2994 595244.2979 383773.8607 406632.8406 601161.079 543777.888 472180.083 409985.9517 766478.4417 528478.7343 327204.2693 538241.6699 447558.5637 502839.1764 902324.1195 583433.8553 528929.4353 756316.4994 448761.2987 1010895.767 394894.8738 466646.7224 470041.3967 479520.4036 296282.8081 666266.7124 326885.5315 699678.5884 517057.6869 576144.4496 473098.3699 457632.1842 625273.1894 533716.2169 689513.5289 477588.2344 1356021.241 0 1220759.137 0 0 3125987.213 456881.1814 509453.3686 297227.2835 454034.1975 761629.0781 471127.5359 431487.0295 354602.6033 635408.6125 415453.1026 456574.6455 351156.1962 246706.7837 281451.2008 669333.7563 38504.39646 376801.5525 463481.6615 411185.2089 359305.4016 763333.6534 501789.9727 767551.7489 392628.9089 372823.5952 758491.7889 355474.9947 728379.346 313993.0601 559940.3007 724927.0368 184186.5679 369185.3726 393174.8452 544324.3101 734399.0311 708560.7528 376089.6221 1217070.694 130314.6465 845823.5172 231856.9483 2690669.804 0 2448028.982 0 2634137.837 0 779824.3423 192622.2096 469890.8794 448319.0532 772633.173 269010.7861 120154.4377 412187.6027 431745.2017 231097.901 510673.6388 515817.6133 420983.5939 96731.8774 370608.5718 671463.7995 947052.6291 316429.4778 344868.1786 833933.9686 531656.2509 280126.6288 632031.5395 156615.3973 194593.5451 716339.0984 867891.0631 562800.66 531058.6267 660766.2769 971203.8434 253564.7336 633858.2206 919084.5594 438940.9126 1202813.558 1002125.552 583416.9267 537099.6262 0 1702577.88 0 0 424.2615_246.7 - - - - - 424.2615 246.7 4 424.6735_30.3 0 0 0 0 0 989237.654 988102.5239 1371175.226 0 1460817.844 506117.533 0 1023497.145 1328859.284 1040750.62 1223357.923 1078126.38 698683.2891 1283162.237 945562.9896 844619.7347 1316295.182 883013.5946 0 481250.3958 0 564108.4029 1654440.64 264717.316 833849.6069 681181.0987 1460410.018 773760.3583 1293618.121 0 493602.4201 0 0 0 839160.9773 602209.5827 1257256.693 569521.7299 372244.4093 613333.3134 1164964.461 0 0 0 0 0 0 889922.6309 1499239.221 1192253.031 545205.765 426591.5105 1011268.416 0 662739.8881 0 0 915836.9883 548238.216 658421.0379 488321.9181 1209083.648 0 1782402.421 811067.5971 1553346.515 715232.4293 244971.7574 266751.3351 0 582934.5565 0 788671.31 539511.5169 0 0 352146.6292 1143725.858 0 795196.4929 680157.6868 295292.7278 1246233.423 0 1258162.823 734647.9894 0 0 543374.2743 0 0 0 0 0 0 0 598798.6402 701750.8373 0 875468.3259 768223.2097 650085.2513 1392210.878 1667681.678 0 0 453393.3828 675878.6386 0 946979.2018 0 0 845546.301 0 1282170.398 2402935.889 0 0 1367257.649 0 0 0 0 0 0 0 0 804192.6618 805742.3956 591966.0871 0 425549.5367 0 0 0 868528.9696 0 0 0 0 0 0 0 0 0 1239074.75 0 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293708.0496 0 225230.2695 245196.3374 286984.8473 229084.3069 0 385963.1143 428564.8373 206483.5496 630028.1285 304166.4481 215813.1458 372299.7775 352010.1976 233603.1002 172766.6174 273252.658 299072.5014 281279.5289 0 363338.0229 298652.596 197828.8956 276457.5963 254944.7072 228306.5576 323745.2447 0 399218.9958 192548.9531 211549.9553 411234.4021 189402.4922 234877.9073 90229.74061 341005.3184 0 0 0 0 0 0 332362.6557 401815.8303 345211.1305 389128.5517 456880.0087 324567.4178 280940.3012 440503.0771 294787.4358 385911.8923 297053.2645 394379.7649 282607.6605 304179.5002 273540.4104 500615.9518 389963.5936 0 215760.7187 271154.7061 410260.2424 350827.7218 237350.1159 242770.85 254963.7934 313761.0647 300417.3466 367382.045 130700.1163 230762.4119 225920.4706 290815.1974 220143.1372 119994.4162 212477.4617 252979.0365 266178.5104 162479.9911 264047.5416 368985.8339 268937.312 0 136253.8941 106929.8022 0 0 0 0 384870.9013 542282.4806 237894.5184 339689.4174 393549.2737 264384.1007 292292.6732 342715.0669 332869.7927 162237.1015 132851.5908 204600.3132 215363.3423 180405.4122 180790.4575 271006.6434 245179.786 209367.3438 492604.7332 476077.9389 478840.028 372523.2743 477483.8393 315490.6924 0 185633.6735 362418.4109 227447.1147 199502.3614 0 289136.5672 0 186943.2391 199078.7823 193190.7376 380225.0614 322235.3082 139325.8808 225567.4821 342689.7698 231246.3845 130108.0332 0 0 0 0 220514.4478 0 262591.2043 186182.359 212659.2815 363749.6943 344266.5376 376353.4501 256671.2892 242620.2667 322462.3005 320601.122 0 365055.3275 312057.1203 266003.2292 360999.2363 0 286568.173 235652.3449 0 315620.75 141077.7789 0 0 176628.2009 250766.0259 0 0 0 213360.5303 124549.7976 0 134865.8464 197500.8313 295558.239 272828.5 160710.3019 0 215457.7646 167499.7573 0 0 0 0 424.8893_144.9 - - - - - 424.8893 144.9 4 424.9142_25.8 1049287.458 0 0 0 0 0 0 3642965.16 1339346.717 545787.7703 1153293.533 865236.0714 11818922.47 1841997.952 2466731.465 1791950.917 3616682.31 1834927.704 1785159.979 0 1812299.809 1334619.485 0 1340742.161 0 2261322.812 0 1801576.156 1792310.631 1994804.578 1140134.278 0 2376734.869 1334753.049 0 617747.481 1933356.878 2037551.007 0 986174.8602 0 1745464.035 1852307.18 1518897.797 0 2475215.984 0 0 0 0 0 0 0 0 0 0 478200.8386 4514739.12 1571729.132 2520713.842 0 0 0 0 0 0 5173051.176 0 0 0 0 1405732.794 0 0 2083251.179 2168748.51 1677393.659 878175.9393 2523973.415 1756034.77 2028750.607 0 2361791.101 0 2795737.465 5474076.536 1723139.942 0 0 3121076.442 1870488.806 1194352.286 0 0 0 0 0 0 0 0 0 0 1419938.494 1895804.876 1272688.662 0 1401469.638 0 0 3492090.855 1878833.719 308323.4075 1658871.039 2061476.365 1740759.071 3351105.725 1204722.674 1143710.006 5279070.006 1110864.505 0 0 0 2212973.034 6221873.846 2118050.441 2228941.775 2105885.982 1910719.856 7982294.514 1051869.702 2530019.544 1635620.764 2372355.136 898436.9253 0 0 2200448.369 1438378.319 0 0 0 0 0 0 0 0 0 0 0 3206821.693 0 0 0 1263899.689 2308971.87 4193298.445 950199.8294 482628.984 620963.6331 2083776.896 1169490.596 5168512.182 667861.8028 0 2465247.28 1620720.169 0 0 2879985.11 1952052.134 1365933.763 0 0 3495460.952 1953888.875 6457069.774 4680727.565 1071626.03 1710672.114 1208666.047 7273500.37 3184922.596 0 1453398.487 0 2217820.752 0 0 0 1831385.799 424.9142_25.8 - - - - - 424.9142 25.8 4 424.9254_193.9 0 0 0 0 29763.44699 51428.46613 72402.57634 100661.6686 133675.1899 211171.6543 199391.1776 185492.7337 139671.9625 185468.3413 175331.5357 202482.9638 192500.6433 208229.1411 200174.861 352479.8329 149611.1272 311705.5739 284700.3959 405439.0234 382104.0645 426196.7294 134858.7415 219614.3361 345931.6258 47349.72679 136272.2486 373143.3052 162668.9723 294851.0655 300499.6733 65362.5605 222399.0285 392410.5743 347466.2609 313783.0958 337856.706 415075.264 462162.9795 354850.8973 304951.1782 373446.2293 0 0 0 0 0 0 162404.824 130194.063 326316.3426 332256.8488 296485.0919 395306.5628 433052.2562 331454.0907 273785.9005 518329.1907 536785.1976 257661.7035 243478.604 136363.963 215502.638 240547.542 146285.1813 259842.9813 258182.8132 224510.5961 182739.3665 212014.0318 174460.5784 207871.5216 117270.8312 165788.2016 278707.4384 202543.9304 192591.551 286583.5291 137445.4932 107324.2046 202010.3563 130342.6775 117164.8834 207590.5922 130307.2018 162038.3214 246284.5422 214951.8054 175688.3262 239065.7113 0 0 0 0 0 0 34691.36547 0 261173.7713 331600.0194 280666.0153 273017.3835 308467.4547 309588.006 284248.5702 118007.9651 120564.1057 116555.2599 167552.9135 111983.7315 177455.4848 246316.1703 331262.5169 423032.1918 354256.0156 308746.1216 285765.9946 322088.9725 342640.7927 240353.4467 222013.3114 328358.7111 214578.0925 304535.63 145423.2288 242232.9777 150232.7741 130160.1969 234937.3596 62814.26135 296819.6047 219082.7622 126983.0729 146639.2543 372549.6173 172865.236 218485.848 202019.36 0 0 0 0 0 0 75112.98155 73277.88168 194715.5871 74529.05484 91756.72915 178402.3641 169032.452 141548.4171 140892.4177 80286.1499 137304.39 112016.7367 367164.0193 219393.3767 270122.01 103471.5293 279734.7658 157235.0207 109952.1059 123703.7636 179928.7448 432063.8929 216158.8267 373459.594 324004.3984 280183.2692 317698.2653 350704.8146 329334.5659 303217.6173 255140.5254 306762.9522 321042.9902 393376.4528 258906.2101 208791.8016 212742.0291 237425.7865 312148.2071 0 0 0 86093.74177 424.9254_193.9 C00119;C02884 5-Phospho-alpha-D-ribose 1-diphosphate;5-Phosphoribosyl diphosphate;5-Phosphoribosyl 1-pyrophosphate;PRPP;Ribose triphosphate;D-Ribose 5-triphosphate M+Cl;M+Cl Multiple InChIKey=PQGCEDQWHSBAJP-TXICZTDVSA-N;NA 424.9254 193.9 4;4 424.9256_59.7 1041054.027 183239.819 0 424068.6395 1561639.663 1607968.996 1179544.35 1035343.422 1429464.753 1757790.927 1789514.804 1769915.797 936323.8147 1517458.077 1459602.595 923674.2432 1127346.393 906460.1322 1227558.814 1793711.687 1611102.354 1896728.524 1415584.75 2058785.865 2194667.531 2214326.922 1278039.743 1489668.61 1766343.929 1766524.349 1555397.296 1767082.164 1023347.841 1643474.378 1674677.937 1481133.625 1103508.38 1781928.909 1248882.155 1409800.248 1504522.416 1822580.506 1893238.953 1620108.718 1825883.57 2089762.986 0 304540.1351 0 84606.49384 202819.0748 184037.7924 1334827.594 1552264.544 1864167.614 1387863.913 1518491.848 1630049.393 1603770.553 1106970.54 1124988.148 1689045.556 1832039.243 1480044.561 1771119.642 1350674.486 1503520.794 1728449.38 1443152.386 1680653.652 1457783.988 1706326.883 1563517.174 1461767.829 1650884.416 1861663.74 1213957.514 1416662.545 1688720.541 1640269.971 1644892.366 1405037.518 1533397.381 1651043.962 1774593.009 1019275.692 1270050.382 1581476.294 1689420.545 1497464.334 1728032.561 1689088.497 2070049.501 1978949.028 237449.6555 88236.63114 37113.01498 0 0 0 1406290.288 1458349.336 1871841.963 1655827.989 1301467.982 1726284.877 1490243.551 1611444.585 1913035.731 1329139.947 745221.3212 742806.5751 2193704.392 1234995.016 1134365.223 1190837.442 1601537.359 1736799.775 1454965.761 2011097.351 1575843.995 1472442.61 1622224.532 1711115.031 991396.5648 1447881.629 1572518.602 1736160.641 1776618.736 1167444.4 1439444.671 1291159.52 1440364.369 1106405.367 1988275.996 1529254.867 1479862.685 1307590.827 2129535.412 1756923.234 1864030.564 1698715.053 74373.7744 0 0 155417.1007 0 175402.9488 1309644.603 1318108.601 1594831.146 1132026.659 1249770.13 1304783.487 1913499.252 1620170.462 2001173.18 1060737.723 1281102.769 1535286.124 2384815.96 1952453.421 2348865.747 1925742.408 1680453.809 1723228.063 969763.6177 1366487.159 1452786.553 1149826.302 450137.2418 1518154.297 996588.4997 1388368.258 1672591.574 1400803.897 1532943.095 1354097.311 907579.3453 1187488.198 1731486.205 1413071.772 1580467.027 1997412.259 1907635.602 1600991.018 1785976.412 49455.02774 0 0 1427518.557 424.9256_59.7 - - - - - 424.9256 59.7 4 424.9422_36.7 0 8588062.526 6203673.165 5901230.032 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5712391.953 5402259.666 6839024.138 5667315.533 4852409.151 5877765.061 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 6419728.466 4229350.703 5080227.332 4018079.199 5761341.016 5152217.329 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 5035882.317 2514210.366 2814674.391 3881252.374 3974341.756 3649034.838 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 5363699.98 3975652.673 2642384.884 0 424.9422_36.7 - - - - - 424.9422 36.7 4 424.9519_35.3 0 9923281.304 5311692.312 5668793.4 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 7866528.936 0 0 0 0 0 0 0 0 0 0 0 4160897.882 5391563.559 15206368.4 7195346.729 4538248.649 4785173.109 0 0 0 0 0 0 27533917.88 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 3720043.959 4230141.818 6622257.4 10732952.75 5373882.577 4664510.96 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 1861992.753 3801077.957 9320578.882 12223434.42 5418868.231 5407581.738 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 2682332.715 4364443.149 11849560.36 0 424.9519_35.3 - - - - - 424.9519 35.3 4 424.9566_235.1 0 0 0 0 487175.0415 439840.3012 261697.0015 0 174495.6401 217076.1179 0 267833.5929 0 278163.6276 0 151296.5105 185424.9291 216174.3956 249112.9953 243265.1689 184777.2131 263739.4126 256295.0231 239388.2308 0 258533.9548 199848.8099 204587.364 299280.5741 0 316734.3154 302342.6867 210608.6499 175040.9181 272963.5173 316517.5745 249882.0327 227318.9215 224457.3401 201527.5909 192205.8943 89946.47196 217102.5212 185461.0247 0 106731.4414 0 0 0 0 0 0 488171.9532 408410.1809 329112.5916 0 0 366466.623 0 284522.1912 286925.2126 329667.1497 226810.2599 0 159714.681 201495.3712 246400.739 213887.1698 232432.9491 132631.5132 165287.1831 303396.0136 263819.5191 173457.8788 222560.8905 258559.1002 143029.0945 203285.1866 196837.5824 203085.0149 140880.47 169665.1931 193779.0518 220053.4568 262289.6769 194790.8705 244853.9755 192507.8368 152326.2124 304623.5792 236500.6064 281807.4713 188010.9929 193879.2337 0 0 0 0 0 0 450973.9308 494138.2973 369436.576 349423.1022 220848.6591 220504.6356 304894.1722 250446.7794 299026.3029 247355.8603 225868.7561 166355.7115 211911.2305 222445.155 212791.7038 254317.611 219849.4787 228760.0659 248072.261 171332.3331 243757.6012 165243.4948 232457.7517 146741.8343 248659.9363 127939.4367 238144.7251 195335.7236 0 249724.708 181705.9654 224128.602 206141.4646 187009.9764 246437.5822 244984.3663 98372.88342 209529.1511 224920.2342 251428.9476 225739.0857 173222.9502 0 0 0 0 0 0 431358.3696 401927.672 365359.0351 267057.8514 234924.7841 209293.2738 243810.2541 262625.997 275223.6094 317257.7577 237798.0588 233329.0512 194489.2879 224099.6481 0 205475.2445 256667.4086 250365.1524 222555.6643 183904.1886 137204.1202 117982.0798 0 159031.1357 0 0 0 0 186685.2435 230699.7939 282476.8565 126550.2873 272996.8016 194765.549 0 0 235639.8519 197156.0966 131184.8924 0 0 0 0 424.9566_235.1 - - - - - 424.9566 235.1 4 425.0088_42.9 0 0 0 0 0 0 7658890.945 0 20744105.35 14464697.65 0 0 0 0 0 15002891.45 0 6398535.015 3828010.532 0 6469550.024 17095866.85 10670519.58 0 0 0 15643677.03 6552347.809 0 0 21936078.6 0 12667963.2 0 13471855.75 15178756.47 18765096.52 15594063.61 18777111.02 0 27650663.96 0 0 4016263.06 0 0 0 0 0 0 0 0 0 0 0 0 0 16796276.98 0 0 7071356.782 12881918.62 22193222.02 13558576.02 0 15738313.54 0 14221785.57 11574446 0 9403334.899 0 0 0 5724123.392 15594837.24 11785522.91 0 0 16170233.88 0 0 0 16786861.82 0 0 24720163.02 18935541.87 14325412.96 18502087.5 0 0 0 0 0 0 0 0 0 0 0 0 14134701.01 0 19470853.01 21771194.82 25375216.33 13513490.61 0 9618370.532 0 0 13989345.46 0 12241107.68 13198125.19 0 0 24552957.49 0 0 0 22572543.67 3735936.671 0 8414765.171 10789534.82 10911852.07 21025117.63 0 13866205.53 11645822.78 15133291.22 15051517.3 0 19063547.22 0 14872404.46 7886737.338 17012277.31 0 0 0 0 0 0 0 0 0 0 0 0 12123417.19 2570421.041 3105241.763 21655213.21 0 12940225.11 3816487.43 17063106.52 0 13628952.89 0 11348438.28 12729451.95 0 9440223.134 0 0 16017431.53 3321011.865 20202596.92 16260397.1 0 0 0 0 25008949.65 26555873.44 8657134.113 16712148.06 14319324.4 13980221.32 15892896.62 17464516.2 0 0 0 2307051.472 0 0 425.0088_42.9 - - - - - 425.0088 42.9 4 425.0142_39.9 0 2791954.139 4203896.896 4179956.393 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 742888.6269 0 0 0 0 0 0 0 0 0 0 0 0 5356515.716 4653742.471 3252172.436 2078215.529 4598513.718 4366696.757 0 0 1272325.129 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 0 0 0 0 0 2386530.446 3659449.417 2230929.374 1228931.927 4353559.588 4440674.648 0 0 0 0 0 0 0 0 0 0 0 0 0 735151.6283 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2989116.328 4347275.324 1405740.219 2078792.343 4746200.582 4596044.831 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 3932855.662 4589771.329 1768939.391 142936.101 425.0142_39.9 - - - - - 425.0142 39.9 4 425.051_195.6 3759226.04 4024405.805 3911460.722 3893666.708 6081785.227 5977040.676 4059820.54 3639339.373 3519651.225 3567392.814 4002257.999 4319164.643 3941417.81 3704429.959 3469850.818 3762763.006 3649216.986 3176231.817 4077527.701 3747692.439 3906273.145 4543074.985 3105610.379 4810441.366 3540169.513 3678647.582 4138098.647 4942477.046 3940697.761 4629636.755 4629687.626 4414230.515 4028336.915 4494724.602 4452125.096 5371611.619 4754596.437 4828199.397 4691531.582 5368926.222 5126026.61 5459147.378 4976216.768 4908796.467 3671347.835 3685634.66 6689201.552 6664463.886 5304910.953 3783780.516 4030149.943 4126805.314 4887151.864 5390783.458 6113176.798 5422437.093 4378770.893 4032466.97 3798229.889 4290974.257 3446954.673 3640850.759 4450723.252 3449476.157 3748127.792 3834571.794 4675630.657 3975527.276 4339811.018 3598389.844 4980125.629 4371369.546 2756775.502 2801519.445 4018662.67 5140473.293 4508172.481 4051228.781 4275591.732 4149587.348 4586825.519 4627846.046 4624062.9 4639186.753 4243038.946 4931162.978 4102368.326 4379744.936 4279608.28 4518881.898 3889314.379 4562908.174 3011307.592 3390345.326 6542348.791 6767376.573 6175306.486 4101540.891 4212017.097 4198851.459 4689122.052 5083664.564 6479917.494 5841504.581 5657008.445 5524772.311 4644818.243 5350462.069 5142929.806 4449231.571 4165250.952 3537144.626 4603402.291 3974883.935 4191041.848 4150331.088 3915787.152 4315264.545 4202283.706 3961137.08 2367637.325 2464545.708 4038654.525 4039915.41 4328222.709 3846980.679 3900897.916 4477049.8 5242544.461 4171246.537 4117226.84 4228566.486 5061884.945 4829808.086 4510231.349 4088926.207 4261077.848 4259612.042 4762693.124 4744848.575 2910170.471 3047317.056 5545526.594 6503896.551 6329343.103 3980131.635 3987338.034 3890775.743 4268217.163 4579016.053 5440203.257 4791762.937 4619578.544 3985870 4224160.912 3815387.511 4772927.354 4315658.542 4105712.34 3629229.923 4198361.333 3996705.085 3454167.352 3896769.198 4093550.373 4279868.719 3825015.418 2879027.495 2886375.508 4938407.224 4362892.113 4768946.709 3844273.537 5298565.971 5425831.744 5293736.334 4931273.246 5298770.55 4626461.584 5218168.663 5098973.043 5218579.667 4934353.697 5034846.814 4699472.13 3442724.757 3476469.48 5911428.197 6507535.689 6124114.192 6473701.477 425.051_195.6 - - - - - 425.051 195.6 4 425.0687_215.8 0 0 0 0 614867.0764 548346.0144 1069105.489 0 0 0 326860.0707 1704955.207 248639.4493 299743.4527 969971.2743 272012.9455 1223374.969 272555.5116 309716.1205 783090.4397 263284.6885 0 398490.4842 1173710.616 940229.4815 1117871.409 0 370667.8261 246151.5267 385032.5672 668310.9618 469288.3937 373052.0603 713034.6815 686574.8068 299530.9814 1151525.192 297286.9963 386359.5392 794626.375 549009.5003 755155.852 769963.5165 686777.8383 353838.837 268567.853 0 0 0 0 0 0 0 0 19303.98184 138818.4189 170040.4962 144175.2245 105773.7618 1170507.328 0 204942.8145 224741.3539 1183014.364 467066.2315 381208.0076 1206182.625 574256.8629 793960.087 668366.3547 912904.4494 758103.9307 1007112.549 1147068.37 382852.0983 1284849.612 847267.4025 451287.1333 801945.8732 440429.8775 918385.6996 949558.4732 669600.3708 1218554.549 421323.2499 827226.3739 245863.9835 859173.3113 770436.9808 1249103.441 993561.6011 1047819.436 351918.7323 728096.4324 757459.4264 0 0 0 0 0 0 0 0 661151.5441 647270.5828 994272.4176 730693.294 1309884.454 716430.8471 1032914.582 384313.3486 393530.8922 885986.172 257800.0644 0 747917.7099 494438.9269 448419.116 501256.0079 867196.6867 174218.9652 229038.9053 809295.5163 847850.3979 793542.1151 383349.1003 571827.4681 987803.7151 1337562.48 556324.2522 829244.5073 889310.4395 1057944.405 994864.9619 1277095.499 683829.2486 920806.7078 621191.8623 1220807.177 1094801.412 366987.7298 313097.0497 0 0 0 0 0 0 0 241835.2002 216252.4559 613689.7425 754183.0944 259253.4781 361335.7428 317522.0098 297010.5963 0 785489.8459 586798.1551 281860.9797 426722.5712 365918.3096 421325.8718 350821.6931 965602.9451 261709.8373 522345.8083 661822.3346 609909.1572 254286.8548 618400.802 404600.2142 1748092.825 1236430.958 1307200.008 729166.5459 0 2005295.167 1316606.744 473761.8108 704985.3302 512455.4788 697015.1544 706750.8788 211905.0285 279305.8594 405467.9934 0 982870.8839 0 425.0687_215.8 C16392;C16393 4-Hydroxylamino-26-dinitrotoluene;2-Hydroxylamino-46-dinitrotoluene 2M-H;2M-H Multiple NA;NA 425.0687 215.8 4;4 425.1009_84.4 0 0 0 0 0 0 50063.80109 54075.8584 39544.79859 0 165358.4719 0 0 0 0 0 0 0 32748.00785 42957.04473 81278.47591 0 60210.14502 39970.52747 0 41625.2326 55349.5459 0 25756.72316 38241.36839 0 0 0 0 54421.10703 0 0 57213.42193 0 37321.38577 0 0 0 0 0 229214.5965 0 0 0 0 0 0 0 51953.80171 36786.3914 98744.69362 0 51007.64393 0 0 0 11170.27482 0 0 61612.86416 0 17110.43611 0 51610.11947 78060.68237 47571.70584 42489.86588 64160.71084 57290.60319 0 69251.98291 0 55819.19521 28129.48984 51993.88814 0 24347.5115 25696.0074 53328.23589 0 45128.49655 0 0 0 94263.26593 120513.9862 74395.72105 95542.78958 124655.8582 0 0 0 0 0 0 0 0 0 0 51074.07214 0 0 0 0 0 14209.2865 0 0 0 0 24204.10675 0 0 0 120171.7987 81499.23662 118668.2212 79684.16916 51451.99179 40999.0503 72695.69363 76970.68179 0 0 0 86963.07169 50063.04595 75616.97605 94098.98854 45376.11322 0 97133.68736 0 0 0 0 0 0 0 0 0 0 0 0 68947.94741 15354.53115 41262.84464 55427.52321 76458.24726 40624.31099 54496.89617 67169.64382 68993.37668 0 83708.42246 63675.79633 0 43460.78009 27014.20605 0 53719.71912 81221.92701 62764.85531 72691.9924 73447.46436 54345.46527 68052.48599 55237.89807 73909.49688 53963.35462 47443.41289 59028.21361 65390.83546 59670.28065 61085.99135 0 66828.58777 0 0 48070.67335 56507.39382 56406.10337 138458.7708 0 76015.22773 0 425.1009_84.4 C01800;C14506;C18950 Deazaflavin;5-Deazaflavin;Chlorpropham;Chloropropham;N-3-Chlorophenylisopropylcarbamate;Carbanolate 2M-H;2M-H;2M-H Multiple NA;NA;NA 425.1009 84.4 4;4;4 425.1147_41.3 7441750.751 7688422.195 6545102.58 6470959.468 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6116214.229 6164698.44 8200527.885 6526579.257 7924099.319 7315698.416 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 7168542.017 7600743.785 6241408.52 7835392.688 6391297.003 7056967.536 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 0 0 5903886.586 5546700.639 6378834.93 7000114.046 6391506.055 6464041.58 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 6106024.582 6221782.177 7312199.841 8435694.732 425.1147_41.3 - - - - - 425.1147 41.3 4 425.187_174.7 0 506268.856 434271.5416 535465.3743 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 513254.8227 580749.8465 415588.2016 513893.9632 431746.7922 442571.7475 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 427565.5827 449486.527 320125.4873 448869.5778 374942.9745 405533.4779 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 401624.8997 0 551487.7644 405023.1534 312437.3464 390273.7625 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 409688.2786 280522.8628 541806.6458 0 425.187_174.7 C11616;C11617;C13707;C15310 Pristinamycin IB;Vernamycin B beta;Efepristin;4-N-Methyl-4-(methylamino)-L-phenylalaninevirginiamycin S1;Pristinamycin IC;Vernamycin B gamma;2-D-Alanine-4-4-(dimethylamino)-N-methyl-L-phenylalaninevirginiamycin S1;RU-0211;Lubiprostone;6alpha-Fluoro-17-hydroxypregn-4-ene-320-dione acetate M-2H;M-2H;M+Cl;M+Cl Multiple NA;NA;InChIKey=WGFOBBZOWHGYQH-DKYLXPRQSA-N;NA 425.187 174.7 4;4;4;4 425.1982_51.1 518371.8953 902536.917 579067.3992 546154.154 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 480111.1122 432170.8326 975911.0372 902106.1281 682488.9545 459578.3155 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 578393.3953 345637.1274 658680.7409 833241.4365 457204.1691 509324.0511 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96909.076 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 475040.0827 0 774465.6148 748821.299 638704.4075 545375.0604 0 0 0 0 0 0 0 0 0 0 129657.2795 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 473277.1891 438268.3947 542141.3519 996798.2186 425.1982_51.1 C02821;C07429;C14457;C17450;C17451;C19100;C19255;C19988 Cortisol 21-acetate;Hydrocortisone acetate;Cortell;Phenazopyridine;3-(Phenylazo)-26-pyridinediamine;Simetryn;24-Di(ethylamino)-6-methylthio-135-triazine;Rehmaionoside A;Rehmaionoside B;Desmetryn;MeIQx;8-Methyl-IQX;2-Amino-38-dimethylimidazo45-fquinoxaline;Strophanthidin;Corchoside A aglycon M+Na-2H;2M-H;2M-H;M+Cl;M+Cl;2M-H;2M-H;M+Na-2H Multiple NA;InChIKey=QPFYXYFORQJZEC-FOCLMDBBSA-N;NA;NA;NA;NA;InChIKey=DVCCCQNKIYNAKB-UHFFFAOYSA-N;NA 425.1982 51.1 4;4;4;4;4;4;4;4 425.2288_208.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106126.1082 0 79996.34307 0 0 0 95683.62542 0 0 0 0 0 0 0 0 0 66772.7787 0 0 0 0 41711.14547 105032.4245 5592744.016 5738659.74 6260539.754 8425346.454 0 10748073.11 0 0 404841.0417 517626.6281 528557.1839 467936.2557 0 0 518022.9525 517256.4554 770696.2009 467227.1235 576905.5537 341608.9954 547712.1878 564174.2443 436829.5996 0 418524.9469 505356.9379 527233.5718 405122.4674 450676.3201 451318.4702 496839.591 521464.344 494282.4636 495368.0111 541296.7606 538132.7456 491571.9692 524139.2383 403585.4239 532759.1673 428566.5145 422459.5083 503846.3835 490998.4883 519343.5276 419541.319 458680.0818 488556.0907 0 0 0 0 0 0 0 0 596468.8745 580468.9662 510714.146 549692.5973 659115.9013 714652.0838 722272.9522 561792.3213 653740.5627 544535.4045 684009.9585 647028.8897 547078.9145 723841.6704 0 615628.593 479887.9443 564970.946 553448.3679 441542.5738 661222.1025 598355.4043 598013.1847 749379.4868 656485.9466 521197.8616 730791.3206 494284.048 637140.1175 674079.4894 965809.201 709824.1439 614739.7375 540885.9101 712872.3387 565445.8837 729866.3617 805563.4964 611723.3238 654020.7454 0 0 0 0 16743735.26 0 242865.994 0 565241.3853 530618.6709 753878.3904 683676.2808 640821.1717 695090.0443 994002.4862 674707.7156 585998.3266 575366.9924 541019.8454 680452.91 602959.1939 431336.6939 704649.4757 526610.3166 574799.6814 499645.5911 515857.2334 933031.4543 817245.5237 668465.3081 563192.3681 917090.271 881738.4812 886898.4854 879661.0843 1146600.344 926160.1519 899223.8061 733487.264 888171.0329 896280.8272 863410.278 816828.9091 894298.2186 952374.517 0 0 0 3718415.738 425.2288_208.2 C18752 Octhilinone 2M-H Unique NA 425.2288 208.2 4 425.2523_64.5 127338.2778 0 0 0 0 0 0 0 0 0 0 0 509221.555 372070.5468 236081.0143 0 92771.21717 0 159844.7552 0 269651.8043 0 0 0 0 0 0 397098.2747 0 0 0 0 451902.1162 320812.7341 0 192357.1127 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29859.11218 0 0 0 0 0 0 108091.3729 307596.2603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 57553.29587 167270.5724 0 0 0 0 0 0 165385.426 0 162661.6865 0 0 66726.67352 0 0 0 0 0 0 370151.0148 41949.18552 126644.3844 0 0 116341.2355 489858.487 0 57465.18283 1126245.294 0 87625.66859 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 121160.013 0 0 0 0 0 0 0 1012771.121 0 0 0 0 0 0 0 0 0 0 111567.402 170435.9532 0 68329.93589 0 0 0 0 0 0 117934.6598 0 84177.82388 0 0 0 0 0 0 0 0 0 425.2523_64.5 - - - - - 425.2523 64.5 4 425.2529_186.6 297211.7584 511521.8731 613043.9828 630699.1528 549464.9959 508201.6831 2540675.829 318932.9489 436854.864 310860.1448 428963.0252 265384.8352 1281625.651 517802.9267 438000.8683 373654.7323 324360.2765 830852.4861 667300.0088 491148.6454 209401.8286 493007.444 469156.8209 913425.9805 408465.1398 416563.0055 595593.5378 458833.344 432006.2344 1401896.208 427961.5327 1233097.042 898331.3374 275738.9069 615268.6175 741284.1673 909283.3103 679285.6963 538662.7425 723475.6976 621347.2245 502412.0996 574874.0026 205783.1763 578613.7324 573023.9918 483807.8389 540010.2169 479810.0059 467023.1477 739585.3627 761613.5808 613053.1582 606280.0689 1012285.846 1090664.665 426786.1569 239111.0537 319513.7598 1212168.92 331024.4479 380303.0446 1077679.02 1121477.704 291285.97 633368.0061 999254.8943 1044223.82 943843.3048 255650.2433 425468.6686 292761.756 505036.5141 502781.3961 479631.8349 482654.682 354184.5071 572905.2617 326191.8154 533856.3311 436383.4618 771768.9328 456696.3758 380843.9635 315208.7857 297497.1446 321913.9148 750434.6821 473296.3428 267287.4589 286083.1479 2588241.211 459747.1253 475911.9814 800463.6035 691349.0985 506871.0249 697549.9588 734754.0366 888757.7085 753819.9468 759874.6669 767398.1795 498148.8823 291243.0881 322585.1922 377580.7338 1251367.903 415295.4699 455142.8143 276635.5409 432269.1606 328518.746 426571.1415 339087.0138 2614660.459 416886.8284 544357.2619 521849.5066 346885.2502 452923.0302 449715.1202 413287.627 309386.8541 348143.3012 573660.7317 558975.6061 1222885.005 423397.2221 339437.7165 436020.9197 367891.822 527075.2568 538841.1923 491647.4861 1177119.303 681248.0817 1042762.98 602568.3113 448993.7204 542142.6763 606853.5224 776460.8651 645108.5086 905540.6521 447651.302 497670.8969 397783.5839 566130.9611 633135.258 602095.3889 1273928.254 505180.3612 660998.8394 490669.5637 308525.3974 874484.7534 1076682.283 313937.0867 1130323.296 208754.7108 143529.8101 810504.8675 1195444.696 539212.391 506932.0071 415900.0494 299891.2947 286275.2578 339503.7658 117259.9976 144529.1969 328693.8872 1955456.11 664413.255 609584.6029 289800.2997 1210987.506 456816.036 397681.2077 435939.1627 570341.1362 1134583.347 858965.5689 1084859.63 524269.9633 505025.1094 0 401946.5085 817600.7019 625938.1724 425.2529_186.6 - - - - - 425.2529 186.6 4 425.265_206.6 0 0 0 0 0 0 0 118084.4511 0 74117.1514 0 203712.7091 0 60138.4836 100663.7053 125985.7464 110437.3259 191957.8004 143260.3674 132679.0456 90680.18784 159388.0114 112950.1232 0 0 516750.0375 180664.6646 0 0 204296.7498 76541.40204 130600.4938 126435.5908 95978.53351 157541.6078 303916.7512 155859.4513 154685.8644 208924.114 207350.9203 167189.7491 203326.4073 105100.4418 0 0 0 0 0 0 0 0 0 0 0 0 104483.9684 287160.5508 113082.5002 157437.7066 0 112356.8023 0 0 148881.4691 180513.6842 159186.0757 171701.2465 235277.2552 127987.758 0 132348.3355 162657.8634 191729.4449 183554.1608 112349.4997 153287.9922 0 153962.8761 139502.1654 695589.2898 125789.517 157490.6506 175134.0868 165469.6767 95300.92269 182544.4214 128243.9583 106897.1804 0 146573.2324 132624.0094 168939.0301 284569.9461 73787.55375 0 0 0 0 0 0 0 0 0 0 139882.9365 138379.881 0 171545.4648 178897.9116 127685.7144 282951.7212 40294.63858 139575.6943 102518.007 113341.849 257063.4313 0 128538.5511 83823.75361 137614.7225 0 0 92734.69949 0 192865.6447 0 110161.1182 413586.7736 0 0 99329.90832 0 128859.0556 151742.3395 111836.9514 164457.5264 115582.4333 135658.54 134334.1564 0 0 0 0 0 0 0 0 0 0 0 0 101245.5238 0 94959.99324 111540.227 143392.0246 330472.1179 206498.9018 0 126662.9584 121021.7666 93758.64373 230230.4486 174466.3395 87426.603 115080.5497 127604.6843 0 203915.2992 182621.0217 126565.9119 0 0 162326.087 126628.8047 158057.2908 148172.4321 193499.1144 185654.3146 165953.7376 128731.4788 165558.6099 150561.8028 165535.8407 143481.4351 322812.6644 0 0 0 0 0 425.265_206.6 C11844;C20591 N-Heptanoylhomoserine lactone;Fusaproliferin;(-)-Fusaproliferin 2M-H;M-H2O-H Multiple NA;NA 425.265 206.6 4;4 425.2885_244.6 4130197.67 550882.9236 3223502.539 3257188.036 0 0 0 447831.3013 0 0 396883.8043 308944.1413 117005.5423 1423182.176 1152032.199 0 0 258042.3279 423545.2251 1056715.658 0 0 1268602.251 0 0 2851011.379 0 0 508160.7762 6469562.192 0 1481651.286 549675.2128 0 0 1525483.547 0 142983.5765 0 0 1260511.876 0 0 0 0 0 3080959.437 3604184.37 429005.4652 553900.3838 1653940.329 1981142.394 0 0 0 0 0 1524404.421 0 0 0 781039.3513 0 0 0 0 0 0 0 0 0 0 0 0 2973485.699 0 0 0 431602.9063 0 0 0 0 0 0 0 0 487778.5517 0 424547.175 0 710148.2154 0 0 1528087.663 1605548.651 0 0 1189351.703 1920385.111 0 0 0 0 0 1459292.516 3481987.594 0 0 0 0 0 0 3711261.367 0 0 0 1698956.018 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2219680.133 0 0 0 0 0 0 0 0 0 1201516.136 1538437.267 0 0 2039749.511 2720769.205 0 0 0 0 0 0 0 0 359036.2305 0 0 0 0 0 4206943.76 0 0 4333329.978 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1385302.217 3116954.174 0 1956671.557 425.2885_244.6 C01591 Leupeptin M-H Unique NA 425.2885 244.6 3 425.361_264.1 0 963878.4045 0 0 551241.6264 879435.6168 233771.0556 129787.9654 378008.219 229599.9067 243065.6628 314410.3624 1274110.902 225290.9693 157630.2759 177818.8812 243025.896 0 141323.1153 315900.9181 313927.5801 199911.0583 388781.5215 448566.3043 253278.3936 207969.7565 184169.7019 203257.0471 297945.1813 490058.0305 288110.9323 238368.6508 758976.1829 986887.4844 258713.1836 350442.5316 760267.3815 119905.2289 97155.15619 565076.4459 433031.1071 434774.9143 0 0 293204.5654 309400.4488 0 0 0 0 0 0 0 496176.0338 923028.5052 856825.531 495631.3308 344613.0731 286355.0368 90093.20481 473810.2957 361385.9087 459736.2512 280463.2816 0 366893.513 54210.48723 310373.8907 145671.9203 0 197270.0542 574106.1166 258448.6259 817632.2552 315640.744 345994.8418 75617.54801 0 0 817085.3888 447101.7679 168779.8453 0 142313.3046 275465.6121 0 0 263126.4273 0 457389.9332 182940.2697 152292.2641 274377.4422 378425.1466 0 0 0 0 0 0 292185.8624 465406.5701 874730.6625 407600.4714 163365.5934 334926.1836 165703.9583 0 281335.3075 168585.1078 793105.7997 480131.122 0 279036.6471 379222.9235 524422.4901 0 512683.9545 0 0 506708.185 0 0 458587.6627 1180466.966 156160.8511 0 372751.0806 514546.5654 0 676917.4189 279258.0584 0 0 487525.7455 0 0 68770.65302 463049.5208 0 928411.6913 55116.02215 0 0 0 0 1174284.106 0 347455.1691 330408.1356 308137.4278 1202572.528 71241.50694 392685.4016 264687.7321 651632.7937 0 699359.9703 197609.441 0 622941.4689 0 376860.1964 628568.8577 0 181885.1306 309101.7443 0 593935.4226 0 0 0 19521.68113 0 755554.1978 0 0 619898.8 132057.4209 320390.8749 435403.407 0 177079.6424 0 0 0 0 0 0 0 1069441.665 425.361_264.1 - - - - - 425.361 264.1 4 425.8107_31.9 0 0 0 0 0 0 703380.4306 906660.929 0 0 0 0 1350072.587 0 717122.9488 952465.2522 1308268.611 944989.9584 1609240.71 485443.1187 2780229.536 0 1025753.526 0 0 0 470740.7126 1912549.432 0 1394732.616 847762.1544 1601269.325 0 0 1811742.062 0 945010.8551 0 1086948.08 0 1607945.797 0 0 0 0 0 0 0 0 1046833.235 0 0 1323602.116 1273326.46 1639364.984 1408531.453 1785884.241 1059184.335 1404181.367 935780.8962 1024044.994 854253.6287 2054773.522 1900785.685 1153169.613 709688.9119 990482.9093 1036531.036 1218584.355 779843.8974 1099474.939 1624670.979 973400.0402 638733.2383 965811.9999 1923689.963 732000.6187 883954.0594 1770231.952 915218.2196 985890.3196 1990328.472 799788.9049 1220298.509 918873.7124 902228.5898 1137840.501 1606867.116 1147317.077 1397053.238 1928048.523 1664224.617 641422.7879 1691210.563 0 180436.6273 1609925.148 2323519.379 528058.9539 1128465.159 1010980.121 833501.8775 0 1297422.736 1373555.633 842650.7652 831056.0353 2000710.612 1210721.749 0 1380737.67 1188048.436 0 1083092.08 1226095.903 1209257.313 978945.0807 1529768.862 1126380.579 676239.796 1143644.849 970272.7607 1475557.27 887667.8321 2762703.144 1207639.81 1022906.429 1934671.661 0 1212311.788 1276744.747 1455158.962 1099016.306 1212951.924 0 0 827258.0332 1023973.456 0 535947.7643 0 0 806418.6982 0 472356.8762 1255989.375 1781292.175 0 996791.9366 1029572.709 0 1178367.086 1807295.511 953541.7323 0 0 0 0 1902743.699 923482.2983 0 0 0 935983.9415 0 0 1346674.668 847358.0446 0 0 0 0 1077320.929 0 0 0 0 0 0 0 0 1719833.451 0 0 0 0 0 741586.542 516940.6063 1023958.26 0 425.8107_31.9 - - - - - 425.8107 31.9 4 425.8346_25.7 1713923.121 1572727.152 716030.6023 1061726.976 1994400.763 3660501.835 1901917.443 1632628.272 2048806.658 1510476.807 1444457.716 1641569.836 2834354.322 1736429.961 1400933.055 1683933.398 3365838.102 1705758.196 1854582.668 2087449.188 1751988.962 2119788.136 2018423.927 3388384.381 1982890.715 1371527.192 2189075.403 1945215.4 1910435.11 1563751.389 1993248.765 2908804.755 1768286.268 1611497.926 2607704.507 1784555.442 1975256.697 1941158.725 2026441.301 1869376.612 1939289.107 1669929.056 2732045.237 2445853.665 1958241.496 3445370.894 1177376.287 1091174.761 0 0 828318.0864 2199891.014 3112676.058 1705889.49 1651735.779 2288778.768 1891066.009 2321143.533 2345510.418 1734112.164 2021567.972 2343094.231 2421063.654 2563805.875 1980523.942 1943922.865 2536279.144 2062195.083 1716651.73 2168102.494 2122281.492 4000793.357 2028374.136 2433448.681 1878407.215 1954344.614 1621576.922 1882265.025 2124159.041 1493414.312 1644598.021 2226625.964 1362327.612 2128744.335 2183669.204 1568039.085 1919001.975 2671048.962 2262759.979 1830138.484 1751602.118 1711822.188 2506613.229 1571664.376 2025876.265 0 0 4095501.776 525399.9993 1096666.154 1714629.883 2073528.842 2023166.712 3167906.827 1800236.799 1909236.951 2241056.899 2040701.121 2261602.485 1498040.967 1422807.997 2092308.915 1582220.765 1669738.43 2172976.344 1143564.206 1965830.693 2882487.397 2032246.704 2126766.792 2273868.524 2000490.509 2044957.23 2176321.162 3855257.138 1176233.887 2531998.589 2225425.922 1305410.499 2271884.607 2147494.198 1650861.777 1448486.597 1628374.711 1890513.216 2515163.654 2433089.96 1717474.241 2050036.099 2250591.988 2863473.556 1713125.209 2291308.548 1406019.523 947688.61 830019.0857 410995.9614 704334.0624 2154119.744 2130472.823 1353184.45 2302588.351 1832370.17 2279419.703 1876972.527 1878085.743 2343714.552 1450652.68 1219619.984 2076509.268 1852027.294 2124140.249 1694110.893 2795186.542 1928865.988 2208975.392 1710357.636 2090394.724 2123798.153 1769075.827 1767881.301 2057227.623 1743846.01 3721098.209 1974810.287 1734096.774 3566406.101 1886574.017 1889424.486 2766370.172 2383294.215 2539667.054 2065740.686 2987154.536 2136130.46 2896776.449 3462019.933 1470837.988 304882.1259 836010.5557 1427973.213 425.8346_25.7 - - - - - 425.8346 25.7 4 425.8486_149 0 218086.4102 0 0 0 0 69312.22396 237067.634 0 0 0 117112.6549 94892.35831 125895.4371 379373.3175 36840.06759 229569.6442 331603.6518 129796.6509 192121.0218 62394.64078 0 189097.6117 80140.05159 77342.86534 90699.10444 0 187475.4733 0 0 217859.1149 0 79355.46189 64028.87102 257423.1908 0 339896.4863 0 0 0 46305.04178 0 0 104936.8207 0 0 0 0 113317.5122 181917.8272 85095.4572 142276.8979 0 92699.4258 0 0 417721.198 0 83813.3128 0 173355.8398 59616.61772 168550.4713 0 0 0 201610.2149 143462.3545 105704.1642 0 332724.3723 49432.78029 0 124898.6021 136470.1309 91970.37229 295119.6912 0 0 0 183750.1603 83273.66351 0 0 0 77111.15269 0 253502.5426 0 0 0 234688.8988 0 88194.50744 0 0 184458.8987 113838.739 0 0 177802.1953 0 0 253721.9292 0 0 0 0 0 0 39095.35804 215774.9122 0 47981.08593 0 0 156867.9041 0 0 299734.6148 166897.86 161809.871 38090.727 0 64935.40285 118058.7735 0 0 0 58959.79514 0 61743.36296 0 0 281565.9793 120258.4482 227095.7022 217751.4654 158173.7297 0 0 0 0 0 0 167486.7974 0 0 0 0 0 0 187527.0032 172550.0467 0 0 0 0 49348.96368 148251.9021 0 0 0 0 0 0 0 0 0 0 0 0 0 74632.8792 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 425.8486_149 - - - - - 425.8486 149 4 425.9904_26.9 1461954.399 615051.3165 2012705.22 1814569.876 0 0 0 0 0 0 1251684.58 1997679.932 1853865.01 1515445.285 1459844.211 0 303694.5788 0 0 1124622.673 2157590.343 0 421873.4466 1898124.799 0 0 0 0 1170964.23 509089.189 0 897577.1034 767481.9891 1662915.79 0 1431622.325 566565.4693 1355316.796 0 0 0 2099115.208 4471347.055 4418378.181 0 0 1923889.786 660882.2285 1470637.757 772794.5956 845880.4193 602330.6764 0 0 0 0 633581.6631 2222406.293 0 1461541.757 0 0 0 0 0 0 0 1134954.812 1570110.985 359220.5657 0 0 0 0 4142987.929 0 0 1905628.437 0 1013497.878 397283.2125 0 0 2959192.33 752592.792 1728108.958 0 0 0 0 0 903511.8879 0 0 337520.6428 690634.2742 2473990.939 2061551.798 583747.3523 1237427.978 0 0 875467.7855 0 2283790.567 0 0 0 0 646868.38 3464227.021 0 0 1017951.961 0 804360.152 0 0 1833781.748 0 0 0 1403370.265 637484.7503 2179757.414 1643309.327 0 0 1618393.524 2152478.492 0 0 2351503.743 1248258.706 1780261.98 0 2242579.441 1539830.361 0 0 4151203.427 0 846342.1331 1351297.837 955210.3421 1097173.441 1099095.122 1196465.154 0 0 0 2330088.699 0 3046905.713 0 0 0 0 658679.3939 1889581.729 456087.2222 0 0 0 948094.7705 0 876746.8846 0 599355.8772 1092862.233 0 5553584.08 666344.8503 0 922882.3046 1462935.315 0 2229553.368 0 1314420.475 0 2049830.976 0 0 0 776155.6592 0 1255190.068 1210447.413 1171106.271 1449963.181 425.9904_26.9 C08118 Ceftizoxime sodium M+Na-2H Unique NA 425.9904 26.9 4 426.0122_43.3 0 0 0 0 0 817542.3901 754883.0389 0 2862649.636 1721460.055 0 1331205.71 2704366.997 0 0 1904507.682 0 630587.4977 0 0 1500110.232 2007476.525 1595340.972 2141059.709 0 636502.0586 2036357.899 1044332.92 0 1260779.311 3234694.575 1106440.851 1479381.95 0 1535485.719 2044648.562 2643424.189 1889847.142 2542563.136 0 3997189.97 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2090765.614 0 0 836289.0461 1637689.363 3040937.182 1503247.096 0 2325836.728 0 1801278.761 1641767.263 649851.1204 1165978.568 1238404.298 0 0 865984.6895 1973547.897 1502076.815 0 0 2199467.73 0 0 0 2351243.042 0 0 3505986.556 2482015.43 1914402.35 2517333.893 0 0 0 0 0 0 0 0 0 0 0 0 1815557.999 0 2668306.189 2978935.754 3591157.928 1618668.161 0 1200931.517 0 0 1885801.805 0 1636746.436 1584653.214 0 0 3679392.441 0 0 0 3083928.48 262530.8036 0 713482.2906 1276745.89 1147750.052 2930758.389 0 1610221.652 1464554.442 1880335.882 1930614.156 0 2463810.641 0 1945781.245 717363.6296 2150232.464 1227274.806 0 0 0 0 0 0 0 0 0 0 0 1457943.59 0 0 2565441.819 2495494.464 1537940.068 657520.5901 2001639.04 0 1529052.936 0 1363167.734 1629834.326 1645417.133 1072668.975 0 0 1878230.758 0 2292635.298 1975918.405 642050.5361 4296587.889 1713923.689 0 2759932.46 2870422.445 1052733.446 1819839.186 1667524.882 1666518.66 1788952.248 2033537.543 0 0 0 0 0 0 426.0122_43.3 C00224 Adenylyl sulfate;Adenosine 5-phosphosulfate;APS;5-Adenylyl sulfate M-H Unique InChIKey=IRLPACMLTUPBCL-KQYNXXCUSA-N 426.0122 43.3 2 426.0506_195.6 0 770670.5304 529659.5625 619662.3913 1027129.371 1085208.267 945029.3628 602902.851 548262.6386 592168.8697 661453.9115 813738.625 621264.8318 596796.623 574668.7248 565604.1802 567123.673 500563.1446 658856.5542 693755.666 587179.7013 792751.9414 463570.2865 711556.1546 569440.2841 613583.5087 693533.7125 905932.2762 646045.6897 829077.5717 702741.8205 729009.3566 692828.2012 782993.7352 660997.699 945830.1273 846698.0364 861941.73 716985.1282 1004057.601 960755.247 969584.1654 927724.7375 878116.5346 587677.8434 614574.3238 1020643.953 1150382.84 607193.5722 439179.2284 434152.4748 446515.0261 847137.4108 902374.607 1235013.906 917394.7698 805399.0441 630451.7083 640652.0258 743081.0367 517560.0958 526852.5069 815088.5301 469598.8142 649223.6923 643252.1151 853040.3048 629882.4961 760812.4699 605979.0166 879256.6919 750404.3856 386072.0708 570899.0593 717753.2389 882683.1263 761106.9492 678799.1184 753150.4268 732198.609 646321.3968 794896.5204 885196.5031 743820.2399 777253.5169 882862.1319 661885.0156 741676.894 812211.5615 758047.1115 693970.8136 813577.4992 528629.6854 596231.5791 1090584.674 1082209.613 885416.2894 530343.2983 631763.3745 606056.251 804293.2408 813842.8472 1195425.887 1058918.557 1106980.903 1091536.584 886225.5408 1005005.783 925562.6873 879586.9978 714982.8952 536271.639 851653.3752 630052.2965 699304.5065 712467.0546 606649.9174 743370.3413 716339.7045 680588.5299 412045.1808 390566.3078 699966.4297 594419.9885 767794.2396 597326.7234 539579.5899 795673.9228 834852.9136 716516.1729 713337.0773 616818.4952 849812.4431 804646.8436 809038.9101 673054.9922 692529.4502 770833.8253 929745.6553 976408.2398 449844.0552 495435.8426 791589.8437 979590.998 933178.7989 584536.1147 592764.3621 566878.0717 699217.7919 773373.2447 962073.0139 871898.7543 857861.389 635042.2959 716116.043 614020.1096 839263.5971 722694.5249 662237.1036 606189.8257 704767.7429 615006.523 529272.5592 587296.4926 699609.2942 726503.5353 618970.6027 387610.9697 389197.0803 907809.7513 752218.723 871748.7103 611137.4471 985995.3319 975481.7261 984219.4529 921055.0185 990326.0262 879994.6663 930136.1474 914568.4296 978461.3069 907349.0901 895936.4171 783312.5196 533553.4782 528026.979 1001880.846 1039514.118 1003047.456 1047935.963 426.0506_195.6 C08114 Cefpodoxime M-H Unique InChIKey=WYUSVOMTXWRGEK-HBWVYFAYSA-N 426.0506 195.6 3 426.0682_216.6 0 0 0 0 0 0 0 0 0 0 0 517387.8449 0 0 191646.1422 0 261397.3305 0 0 0 0 0 0 267128.0561 0 0 0 0 0 0 0 0 0 0 0 0 104829.907 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297464.5293 0 0 0 0 173121.9928 0 223153.2386 0 0 161507.3344 0 128373.7359 0 0 0 0 0 0 388787.1057 0 93838.2564 108926.6765 0 119405.8614 122028.7573 0 0 109606.3453 0 175448.2233 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268180.7823 0 357782.5621 173694.9511 108014.2886 0 0 0 0 0 53664.58202 0 0 0 625058.8471 0 0 0 0 0 312442.2445 0 0 0 0 39585.92468 0 481079.5106 77742.52545 175604.7144 0 19837.19272 0 196681.0604 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45294.23995 0 0 0 0 0 0 85489.49566 0 0 0 0 0 0 0 669111.8244 304898.9573 493890.0499 71785.28222 0 408258.2802 229629.3591 0 0 0 64347.56189 0 0 0 0 0 0 0 426.0682_216.6 - - - - - 426.0682 216.6 4 426.1175_41.4 1078964.834 1098088.414 874712.8001 1054477.166 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 743595.6999 1119554.471 1292428.614 865880.5327 1155297.425 1206191.995 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1037351.694 1014065.519 767138.6667 1131362.113 890525.5653 922152.1256 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 997756.0749 905826.1149 909452.3464 942180.5317 960906.6918 1041572.528 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 809451.3549 969415.2772 1158297.411 1350013.643 426.1175_41.4 C08337;C13825 Proacaciberin;O-Hexanoyl-adnosine monophosphate M+Cl;M-H2O-H Multiple NA;NA 426.1175 41.4 4;4 426.2236_217.8 0 0 0 0 0 0 0 36719.55277 0 44443.00562 0 59284.09745 74400.72969 0 0 131370.4387 61558.27276 71543.36038 53836.46074 35252.19166 68764.51598 56829.66643 61985.12014 70202.57675 0 0 90965.97083 0 64847.29471 0 29921.05311 65959.77008 65674.38475 34617.07746 92444.70047 83837.08051 47404.91855 118981.3167 64508.23116 52991.55608 0 42797.49843 38864.45498 25930.34658 0 0 0 0 0 0 0 0 0 0 0 0 34200.75635 12391.80011 47254.23288 0 12584.80871 0 0 0 0 114107.6722 59967.74338 0 0 33798.48579 79556.76208 45912.31517 0 0 0 58448.73182 101092.1202 27675.03391 0 0 147501.5465 13823.11127 66118.28418 0 17700.89112 34481.80396 85671.74866 0 0 54854.70848 73892.46752 542947.7296 0 0 0 0 0 0 0 0 0 0 0 15019.97895 59096.81142 14403.8171 147594.5498 258086.8793 96653.77869 6626.825062 0 0 0 0 0 0 0 0 0 0 0 0 0 21483.71076 10947.04466 73022.9272 0 0 66822.70529 0 0 0 0 0 0 26153.78497 0 0 0 6752.519096 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295550.9006 0 0 0 0 0 0 0 0 0 0 0 0 0 0 149232.501 0 0 0 320585.2055 0 261350.1849 0 0 0 0 0 0 426.2236_217.8 C13788;C15163;C17042 UCL 1608;17-(Benzylamino)methylestra-135(10)-triene-317beta-diol;Ophiopogonin D M+Na-2H;M+Cl;M-2H Multiple NA;NA;NA 426.2236 217.8 4;4;4 426.2583_184.7 0 0 0 0 142891.7264 0 981595.5708 0 44895.88353 0 209558.4934 0 457224.9945 50725.19012 47610.44236 29984.64237 0 245471.2458 112523.7765 193140.6586 0 0 50390.24208 375949.6503 44054.47791 31293.49557 48564.16992 0 40318.93287 467011.7997 0 413921.8624 250729.5265 0 122073.8312 112591.7077 240128.2192 120250.4494 19927.45748 145315.0553 113423.6971 220093.2146 0 0 116859.2686 112625.337 0 0 0 0 174193.6581 0 163621.8228 94002.34698 212147.124 228935.5463 46833.30349 0 0 264760.6964 0 0 94783.40439 243960.8712 0 191533.6577 198674.5398 224511.6791 242202.6483 0 24384.74595 0 57067.29295 70500.88055 62634.81119 103158.6797 0 77720.50584 129020.9418 74566.65374 14115.8845 139381.6703 95975.80122 36543.81883 0 0 0 120995.8862 54823.4871 0 0 668619.5007 66220.25095 59546.20345 0 0 0 0 0 376809.8488 71059.85945 88009.84456 144785.2373 0 0 270390.9785 0 163264.3734 0 76842.51308 0 0 39390.95459 73403.69673 47230.78652 470198.6499 0 0 84221.79899 0 96150.88668 67785.10807 0 11542.83553 0 93073.66807 281256.1903 190479.8783 320430.0673 62620.33549 38183.20358 69051.60962 60974.04718 149391.6069 157665.0651 208061.75 96130.87875 151456.4246 81125.6638 37657.17709 58294.80436 1109178.966 0 0 82564.0516 0 0 0 75801.1142 136881.6517 0 154615.6735 0 82201.6496 89907.38108 977161.8103 76023.58619 96947.11749 140103.2329 158965.6505 0 0 121551.3829 161621.7144 0 105120.5273 101110.1449 72674.93617 99638.90678 0 711143.871 0 0 202274.8169 96859.02183 91224.55329 0 135718.7484 0 0 0 0 142471.4635 109297.5607 122705.7608 0 59872.85043 0 0 0 0 426.2583_184.7 - - - - - 426.2583 184.7 4 426.3203_20 0 0 0 0 0 0 213778.2158 178775.2201 92179.81615 112190.356 248757.9496 139309.6036 69630.92204 284069.3402 82435.24269 0 249479.4174 143826.8544 123681.0907 101808.3157 50711.68887 329944.8709 168704.9816 92882.1341 102102.0251 204361.0695 138946.1088 624867.6575 1138196.289 162553.6491 244203.574 185368.409 76653.86658 0 543820.5418 579864.7961 142837.4061 780042.3299 124662.6676 171915.578 149564.9965 139294.6832 108225.2789 332520.585 53909.47948 109739.8796 0 0 0 0 0 0 261497.4722 274547.6893 130380.9197 112631.3422 114004.6 122399.1109 1135981.22 60889.08566 140548.0205 76722.22358 166064.6791 0 558397.24 79534.46208 150636.1891 710209.7931 66758.09112 782238.7309 417424.8048 171679.491 323482.7011 322406.808 271207.4111 89566.89498 109670.7436 423013.8429 207851.663 101913.1665 262039.3654 146965.3625 112235.2319 173106.7125 140819.2892 335556.4151 71828.75462 185429.4654 131926.3783 203792.6192 160146.0592 134776.3109 229377.9005 201967.5154 0 0 0 0 0 0 151869.3822 1255489.769 413430.1458 97519.53315 793860.5874 118029.6168 63964.73662 228139.9444 46107.14182 423518.8995 728740.8123 63924.80037 502912.1604 142250.3871 225761.3685 123836.8437 172474.6811 133297.4475 146494.4596 111043.7066 86129.35423 796107.3962 118188.9106 118116.2582 800942.6154 146145.1866 142893.8797 126325.075 0 0 79644.79058 594505.6066 80360.9355 98899.47717 75869.79982 123360.3162 58645.54427 164635.4438 102738.7721 105259.4939 747523.0328 485169.1849 0 0 0 0 0 0 326500.9575 169202.2733 74814.28506 133394.3385 114598.3041 396767.138 137490.2526 139008.5911 110622.2199 171391.7578 787882.0599 128809.2422 212526.9452 677834.326 817087.0222 456746.6863 383939.1749 0 126323.3883 756710.9997 26645.13203 186799.7621 82723.05828 194226.9967 214095.0895 112894.3032 41603.65097 100457.3899 168270.7561 119476.8109 345290.5812 132621.1151 120764.8591 68635.40189 206004.3524 143352.5481 222178.4297 1001180.263 149606.8797 0 0 0 0 426.3203_20 C19805 Aminopentol;AP1 M+Na-2H Unique NA 426.3203 20 4 426.6919_27.8 0 1680814.685 2757604.033 1698749.662 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 1529323.649 2005106.226 4393536.464 3020675.842 3013449.155 3176985.141 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 2488946.203 2562269.599 2579153.555 2324611.602 2052563.934 2423807.717 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 0 0 0 1907500.39 1483680.151 4098271.173 3373940.545 2474405.726 2289982.859 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 2618477.142 2297781.951 4393563.149 0 426.6919_27.8 - - - - - 426.6919 27.8 4 426.7051_37.4 5190056.924 3583234.869 0 0 4307004.376 4500774.521 2846770.502 3011499.989 4339529.138 4452776.897 4104575.959 2709417.751 2755665.981 3302373.001 3020479.002 3393536.56 2486579.631 2447750.468 4345010.536 2451516.836 3523049.638 5239731.101 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239216.8812 1675198.92 965992.6888 887645.2555 207139.0984 241051.27 864788.3963 1096023.404 1186307.623 2492153.657 1080871.913 0 2161808.93 809745.9684 2299990.508 1421987.435 889518.0168 0 0 0 268795.4652 0 0 1868810.862 2263347.031 433174.9547 0 1070443.506 2208756.181 933258.8313 1547567.105 1829300.061 1886157.691 0 0 0 0 0 0 309028.011 249995.3195 1534236.433 1308845.265 6816151.923 5923418.962 1099766.406 1175295.946 0 0 1250983.004 1039844.053 0 0 2415694.882 0 1679262.391 776644.2527 1534902.131 0 2035022.932 970987.4227 1231035.311 0 0 0 3792652.973 445661.1099 333588.854 1863547.722 1494804.613 0 490800.9308 3113874.433 1977852.003 110222.6683 2167585.444 0 0 931609.8911 0 0 0 0 0 0 0 1170116.371 1403079.852 6064487.123 0 426.873_27 - - - - - 426.873 27 4 426.8743_194.4 328776.5606 459492.8688 598366.1317 675819.7363 629803.6413 622930.5654 533818.044 488578.0917 445917.8263 441857.4291 494261.604 510848.0208 561808.3912 567186.5908 418715.9238 498770.2777 608004.5424 507755.7517 570486.8751 511919.7837 589310.0145 482028.9678 532970.3261 538887.5759 636294.6104 401137.8933 675375.7468 500956.8604 407342.562 640726.6763 591119.5231 540102.489 599795.7702 494288.0719 704412.8802 736558.6853 514382.0426 0 468201.5484 463206.574 516114.3842 440382.6833 411123.1824 330981.2236 414370.3445 298997.9537 393854.006 438051.2727 528356.7129 663762.4924 690952.5558 667760.6274 784687.9658 829534.4888 601464.2587 616655.7229 563253.3967 415860.9635 593314.3315 549965.298 661979.6124 495999.0541 601950.9666 424303.1441 405145.954 494322.7428 477867.8969 450698.0415 491746.6032 506127.0782 457868.2616 566733.1773 460143.95 640600.6854 409011.9744 446323.3894 506510.649 435905.7808 0 399793.6919 472861.8399 431124.8715 492647.194 483143.7117 457207.6886 516894.5141 469615.0233 420097.7817 464808.568 497469.6632 494592.1193 533294.6458 422283.106 0 363743.7522 383097.6844 560059.9598 761271.3166 590051.0116 491788.1352 712374.851 730577.7162 697006.8875 520156.9303 514557.5398 552168.5928 423714.8943 539398.3826 522090.5101 483335.4487 498682.2489 399806.6239 559210.85 500480.7391 421930.8426 479714.3381 556884.2647 469918.8658 599076.0979 631185.4678 433376.0681 620856.9558 0 0 234479.2276 461473.4975 512974.0456 0 500568.755 469638.7974 469159.9516 551759.9619 553460.1513 552372.7105 0 547996.8392 0 0 0 0 497554.2614 512313.0366 403881.0657 418172.4668 449930.9601 511614.244 458943.9792 453710.2926 882385.0868 631619.3071 557994.8237 504564.9145 537160.9989 475597.1475 534433.0228 0 609103.7686 584507.816 546025.0214 630966.0461 531921.8506 491364.1035 473426.4973 0 0 0 614182.3919 573806.0666 378863.3492 438630.911 421881.4514 0 552910.9763 473644.1323 413148.7461 405208.0988 442396.2446 0 0 436394.3648 0 0 0 0 0 0 0 386903.3747 433609.5163 437773.1943 0 426.8743_194.4 - - - - - 426.8743 194.4 4 426.8965_70.7 0 0 0 0 151179.7375 138503.7054 0 0 0 104121.0894 122391.4792 174936.6438 0 158782.7686 0 0 102741.1677 0 128507.6398 173399.3482 108298.3387 202316.1235 78710.56774 144263.023 0 0 0 0 0 0 0 0 0 0 132856.3939 0 176502.0525 0 53829.88129 132261.854 0 0 0 0 0 0 0 0 0 0 0 0 0 131873.7464 0 0 211704.4144 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163955.9973 0 0 0 0 0 0 196826.0314 209844.6165 0 0 0 0 0 62387.03621 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 149453.677 0 0 204112.8612 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 75527.03295 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 426.8965_70.7 - - - - - 426.8965 70.7 4 426.9208_54 1250507.454 0 124337.0406 0 0 0 0 0 0 0 0 0 0 0 305517.7598 0 0 247165.2034 0 0 0 0 311560.6537 0 0 0 0 0 0 0 203956.2373 0 0 0 0 0 0 0 125552.6461 192241.6808 204606.4449 0 111524.1463 0 0 0 0 0 0 0 0 0 0 380655.2655 205263.7689 0 287334.9292 257840.1263 0 335180.3155 344874.4496 211327.4916 0 776044.8407 0 150963.0527 0 0 318716.4766 138338.3008 0 0 0 273906.9122 0 0 86550.35601 171777.6424 379799.7696 81367.87319 0 0 360326.843 0 0 0 0 244055.1577 259602.6062 355557.7508 0 268655.861 0 0 0 0 0 0 0 0 0 358246.3997 0 0 0 274001.4611 222597.8591 145046.2116 179258.5419 0 335555.337 0 0 321388.4859 0 0 0 0 0 0 0 427732.5071 256983.6662 0 0 0 207204.8712 0 0 0 0 0 0 96136.3068 0 0 0 295692.3335 283521.8461 0 490883.8254 0 0 0 0 0 0 0 307325.8051 242916.7344 0 260330.5548 149548.4103 0 210949.5974 0 213702.7767 0 0 275055.9538 0 154118.8526 174180.0628 0 0 0 0 279301.0723 290365.8468 156420.4027 0 0 302366.8166 175465.0286 317621.0235 0 0 0 239852.3274 208116.7271 0 238528.144 230935.8617 263693.908 0 0 0 0 0 0 1544569.006 426.9208_54 C03076 4-Bromophenylacetate;4-Bromophenylacetic acid 2M-H Unique NA 426.9208 54 4 426.933_42.9 0 0 0 0 0 0 0 0 1526985.921 1179605.261 0 0 0 0 0 844163.4467 0 0 0 0 0 1170703.01 543580.1131 0 0 0 909559.2601 0 0 0 1482681.106 0 756182.106 0 771311.0166 796756.0319 1281186.758 1065670.407 1097681.352 0 2395318.186 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1036408.367 0 0 565536.5591 941967.5579 2173912.003 1597053.21 0 1385896.765 0 1044621.289 614953.7082 0 841555.6513 0 0 0 458593.5742 1392699.464 856667.9002 0 0 1328516.25 0 0 0 1135586.566 0 0 1961838.361 1151294.555 1001417.186 1316922.901 0 0 0 0 0 0 0 0 0 0 0 0 1017728.114 0 1190154.813 1919303.324 1979704.138 1011244.195 0 655538.4403 0 0 1939410.225 0 722804.0407 908124.7449 0 0 1727155.174 0 0 0 1626021.871 844799.3611 0 514120.7285 1046102.426 632451.2995 1464788.17 0 1001079.574 1127345.4 782513.0472 1216638.534 0 1348070.177 0 1002176.351 623150.0798 1347796.916 0 0 0 0 0 0 0 0 0 0 0 0 707783.7491 0 0 1490360.751 0 831161.3028 0 1043305.148 0 877741.9661 0 0 0 0 0 0 0 890782.0745 0 1351320.422 650026.7868 0 0 0 0 1551100.683 1573400.456 0 1206652.234 723192.2361 887596.1844 1711201.767 1517842.832 0 0 0 0 0 0 426.933_42.9 - - - - - 426.933 42.9 4 426.94_34.9 0 5242811.289 2882188.132 2691810.207 243520.4407 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3010772.863 2777271.286 3023219.817 3469570.575 3474615.728 3176546.174 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 0 0 0 0 0 0 0 0 0 0 0 0 2059609.828 3076145.146 1994068.983 3444169.674 2906973.849 3148832.518 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 829370.914 1799265.981 2498832.375 2165510.796 2808897.017 2253718.578 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 1883146.768 2742634.886 3194056.156 0 426.94_34.9 C18455 Chlorfenapyr M+Na-2H Unique NA 426.94 34.9 4 426.9489_34.7 0 2943901.721 2315631.455 2167606.624 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 699280.0591 0 0 0 0 0 0 0 0 0 0 0 1266084.053 2483139.88 3850873.317 3103988.136 1346443.754 1673806.031 0 0 0 0 0 0 4225115.6 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 723889.0699 1301627.155 2619291.935 3157515.737 1775482.259 2072532.945 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 913461.6434 1430932.024 2922317.804 2935352.467 2158912.181 2313228.266 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 737691.9461 1820549.539 3025279.012 0 426.9489_34.7 - - - - - 426.9489 34.7 4 426.986_19.9 0 0 0 0 0 0 0 446745.6372 0 0 540938.4802 0 0 0 0 27375.0959 0 0 0 0 0 1070274.804 0 0 0 0 0 1439050.622 498983.1044 429369.6034 560004.2368 0 792532.0541 0 0 1146746.415 0 1132677.292 0 652004.1232 0 0 71792.89699 695286.7357 0 0 0 0 0 0 0 0 226664.6746 686966.4523 0 441835.6538 125266.375 109200.2483 0 899243.8123 0 635081.6525 773101.1919 0 0 115956.9587 712472.2051 1816426.546 88578.99457 139958.1952 130033.8331 418220.608 972494.8737 319134.4219 534519.3597 839895.3216 218614.1513 181258.4094 1585640.588 106732.1788 133611.6461 236591.9961 1054396.312 153096.3746 244598.7215 409288.6524 148953.924 148090.0997 126973.9003 598532.0283 220070.1348 892267.2248 542476.9604 138279.6712 0 0 0 0 0 62826.68041 329228.1819 224041.7916 891317.4681 881422.264 99193.59382 110875.8644 786930.8476 135452.6606 121704.6272 1475993.392 569634.2038 310127.8437 465630.0496 69151.08708 94919.75511 122428.7931 192608.7678 384409.3249 596736.6861 1080084.422 80672.88484 390199.8723 99322.56502 111932.2793 158098.2244 195870.1085 125208.5301 603268.0767 1211778.656 938941.7513 976239.4439 104988.4032 597044.2898 109133.2708 453948.5203 355950.792 757220.5899 128348.4971 688648.6785 130766.707 1538090.43 716800.7195 0 0 0 0 0 0 695077.7494 170654.5778 571729.3468 122542.8967 313423.7122 180758.5266 141579.1839 159000.9308 163442.4663 1307444.817 829747.1646 1164646.917 415810.4258 306018.8221 388310.3174 627254.6589 146864.4633 374920.3919 104803.2957 497888.9587 393556.1828 147437.8723 100688.5143 1649331.323 420142.6195 467541.1946 377740.0764 389556.6236 98699.06497 263928.094 152777.9816 633029.1159 0 451242.2677 341335.4418 634358.0643 0 371995.4977 713469.7462 0 0 0 115890.8443 426.986_19.9 - - - - - 426.986 19.9 4 427.0055_41.6 0 5196979.009 7076855.45 5566317.884 1497550.536 2233309.516 1704372.23 0 5654122.712 3660435.649 0 0 1014384.135 0 0 3913978.302 0 1289168.9 1148281.952 0 1262680.747 4558761.324 2628446.016 0 930810.3197 0 4124319.584 1308399.057 0 0 6013602.268 0 3233849.26 0 3563846.958 3915558.477 5309365.185 4198938.368 5193956.553 0 7732750.271 0 0 848374.7838 783733.779 798688.7346 5498829.052 6161126.028 7970454.178 2800675.874 1224726.979 1006806.686 0 0 0 0 0 5559952.27 0 0 2332083.777 4253074.77 7439471.54 4476588.901 0 4844877.38 0 4603428.703 3645237.016 0 2914575.121 0 0 0 1728183.689 5216998.93 3718174.896 0 0 5461355.997 0 0 0 5478606.614 0 0 6502665.154 6007168.984 4445177.747 5897515.328 0 0 0 0 0 213349.0823 1452533.588 1601533.353 1133189.081 1071481.134 0 0 4486217.419 0 6163082.438 6780319.125 7624378.964 4388603.331 0 3129438.534 0 0 4513086.473 0 4148455.253 4272151.7 0 0 7653051.792 0 0 0 6900497.492 1455579.7 0 2710527.914 3517323.909 3568064.459 6648404.24 0 4436940.659 3989684.735 4888764.335 4922952.337 0 6212807.186 0 4639104.341 2688472.335 5465604.138 0 0 626469.6226 870325.9037 1096224.641 2788867.591 2569176.772 2877336.378 0 0 0 0 3657811.082 242631.3465 341706.2487 7337578.863 0 3911186.057 515550.3381 5368334.091 0 3707610.508 0 3204761.021 3826563.88 0 2477040.749 0 0 4869495.202 771312.4376 6664642.412 5302878.964 0 0 0 0 8171200.757 8906620.728 2328868.529 5025887.83 4341137.428 4230933.676 4984722.626 5281104.723 0 0 1409918.705 2029661.805 2319243.096 0 427.0055_41.6 C00104;C01347;C14021 IDP;Inosine 5-diphosphate;Inosine diphosphate;dXDP;Ticarcillin disodium;Aerugipen M-H;M-H;M-H Multiple InChIKey=JPXZQMKKFWMMGK-VTHZCTBJSA-N;NA;NA 427.0055 41.6 2;2;2 427.0478_195.9 1501539.033 0 1421532.745 1421503.807 2840856.575 2743574.193 1787595.596 1542487.513 1482496.463 1489186.965 1747746.793 2006781.297 1736107.746 1695403.237 1489297.496 1642150.92 1662039.55 1405191.939 1783434.43 1666902.082 1711713.095 2001407.915 1352638.576 2237799.373 1598359.6 1683906.473 1836796.071 2242594.381 1755165.59 2111464.39 1997126.17 1999345.619 1790879.754 1998496.344 1929911.258 2433737.126 2104885.222 2144424.942 2111457.155 2507126.866 2270802.128 2520577.405 2260670.313 2219848.039 1589544.905 1631771.116 2906665.943 2817576.874 1852737.762 1280593.173 1451654.197 1503661.851 2198022.694 2414276.716 2820358.048 2377229.604 1992766.269 1794182.022 1730268.641 1913408.615 1491105.666 1557164.867 1998842.121 1432034.346 1691503.141 1696026.468 2231172.685 1739967.919 1888566.909 1692224.188 2167193.046 1898921.842 1170167.688 1251786.356 1828955.561 2348471.289 1976785.433 1844046.455 1938717.595 1839239.039 2039238.964 2032757.765 2110911.075 2086374.243 1940297.404 2178175.485 1724552.229 1910098.293 1877281.759 1998699.211 1718297.955 2124365.429 1372458.509 1482878.797 2859076.344 3080860.128 2621156.688 1632293.174 1798775.036 1750335.168 2111048.515 2366949.397 3003066.477 2664355.86 2490411.768 2511654.52 2054864.874 2401874.037 2213673.633 1934182.038 1872777.935 1542562.378 2030572.381 1799496.468 1850423.369 1882568.851 1684055.257 1971049.896 1873523.931 1831298.808 940181.7859 1009676.585 1791802.957 1777933.248 1914124.037 1645948.608 1611191.761 1947256.623 2457238.368 1874727.199 1775237.609 1848987.685 2239206.807 2191929.015 1989293.546 1752729.234 1854706.611 1887743.586 2164842.248 2115445.887 1235954.54 1326666.014 2480647.305 2677933.444 2806177.522 1590099.059 1673445.213 1655140.36 1918413.873 2092955.897 2480848.087 2171715.722 2073738.129 1771119.905 1889874.217 1720548.183 2152393.634 1922862.669 1748937.676 1571662.051 1845387.896 1708865.533 1476308.592 1675935.556 1814691.439 1903341.297 1665309.905 1198958.453 1198845.245 2196598.338 1924080.357 2092993.555 1701430.524 2394062.653 2450987.358 2445616.525 2204205.03 2338087.119 2103952.984 2334679.65 2242878.211 2341753.984 2161164.919 2222688.116 2087668.801 1488848.255 1538965.741 2560282.014 2816725.153 2727847.007 2930208.273 427.0478_195.9 C03861 Dibenzo14dioxin-23-dione;Diphenylenedioxide-23-quinone 2M-H Unique NA 427.0478 195.9 4 427.1118_41.1 2318025.039 2231656.475 1170881.097 1694281.468 0 0 0 0 475302.6761 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1298945.034 1637877.716 2563630.25 1843010.784 2063859.556 2212383.704 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192292.8417 0 0 0 0 0 0 0 0 2191555.886 2218546.834 1900982.793 2206292.992 1737742.204 2115263.212 0 0 0 0 0 0 0 0 0 13741.75379 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1885711.443 1621018.291 2056282.445 1943795.579 1821708.059 1930488.873 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1836655.008 1715364.105 2030296.27 2423498.392 427.1118_41.1 C13673 (S)-ACPA;(S)-2-Amino-3-(3-carboxy-5-methyl-4-isoxazolyl)porionic acid 2M-H Unique NA 427.1118 41.1 4 427.1309_49.2 6207117.066 5079597.423 5347353.335 4667756.71 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 5188496.347 5532553.661 6568676.061 5416301.833 6420989.141 5696781.682 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 5306621.551 5822504.565 4996637.725 5438457.013 5417966.138 5891088.934 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 4569387.302 4901428.964 5172047.81 5483124.708 5833698.8 5492138.443 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 5594299.782 5540048.837 5868630.27 7299614.81 427.1309_49.2 C18375 Osaterone acetate M+Na-2H Unique NA 427.1309 49.2 4 427.1809_222.1 1392256.471 1088259.693 204171.8183 167958.8632 0 0 272188.7912 0 104670.903 0 347067.0308 0 0 0 0 0 0 0 0 0 30490.90154 0 0 197529.8623 39606.9205 0 0 0 0 0 0 168099.9334 0 0 146697.175 0 159792.2032 117645.0139 0 0 0 0 0 269692.9947 151157.2849 148072.313 203352.6629 225955.3082 463498.1473 274983.7174 0 750562.0903 0 0 318314.6348 208010.6494 0 0 0 0 0 154866.9424 34152.79491 545784.2835 145827.7857 237135.9898 2261426.55 960358.3251 0 0 118515.7639 0 433498.2019 445792.353 0 0 401717.7339 40417.10016 0 0 0 180068.4142 0 57141.03675 299186.6583 0 0 182279.9812 0 0 105071.7642 128162.2702 335509.153 296464.186 185445.1827 0 146589.7786 113444.5233 0 0 0 0 87041.24236 167861.3331 178235.5033 290686.2455 249013.6325 0 0 141881.9247 0 0 0 0 118087.8528 269093.2742 440843.3382 534266.9189 285132.1157 0 201783.5812 201529.8027 0 0 110926.3942 0 0 303696.287 100072.6916 0 0 123195.924 297527.7563 365974.7819 108043.9451 189887.5184 131239.3798 164754.687 0 176699.9876 131827.1184 179072.3497 2855601.246 1815543.298 187926.9625 87673.50409 0 0 0 0 55454.23182 91721.39962 525503.7225 112677.663 89282.88893 40814.14608 0 104842.2089 222400.656 0 0 0 63475.27267 325676.0141 0 134123.4544 72752.13848 182547.8411 151295.1663 0 0 62598.67614 93674.57097 72973.91891 0 0 0 700598.5637 64152.64272 0 0 0 0 332137.8258 115607.957 95479.7455 87625.81861 2226822.293 1990082.589 1660895.352 763951.7266 427.1809_222.1 - - - - - 427.1809 222.1 4 427.2136_45.1 3221930.03 4653150.244 2303024.278 2776829.217 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2924066.141 2770233.119 4148744.797 4155733.498 3146373.998 2953317.636 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2224726.219 2705357.399 3439750.404 3682079.481 2596734.462 2670106.898 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 2388447.045 2467370.057 3638651.95 3589910.131 2235525.271 2311383.553 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 2352860.689 2435008.98 4079965.732 4415573.171 427.2136_45.1 C06536;C08765;C09468;C13810;C13812;C13813;C13814 Harmaline;Glycinoeclepin A;Gradolide;Clavulone I;Claviridenone d;Clavulone II;Clavulone III;Clavulone IV 2M-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H Multiple InChIKey=RERZNCLIYCABFS-UHFFFAOYSA-N;InChIKey=XOLYVYHBERHQBZ-BCJNETPTNA-N;NA;NA;NA;NA;NA 427.2136 45.1 4;4;4;4;4;4;4 427.2314_266.3 0 0 0 0 0 225899.3247 256339.8869 199327.5008 239358.2618 99348.85945 209143.6529 186529.3347 332567.5605 146784.1008 144083.3417 119785.2916 170724.4706 332714.9523 237487.5014 119530.3821 102255.3975 131667.7772 182585.5951 520244.3285 296138.2863 776026.081 150237.4838 752913.3364 72722.20865 81804.72455 140773.0783 93974.39869 395864.1542 97665.12757 128689.5607 142586.6384 0 114259.8788 100993.6666 90454.08417 127537.721 121066.0101 88175.08875 140187.0713 376513.1049 0 0 0 0 0 0 0 0 0 191429.5407 205481.5195 216898.2294 202423.8417 123013.3666 165488.0357 167803.251 147884.6514 136689.1614 143378.8084 1352001.524 181899.2536 202290.4493 201873.7634 215688.8938 168805.0141 182435.9045 161187.3439 0 138357.8862 163009.0516 158548.5532 189901.4722 246422.397 183918.1882 179535.1718 172831.6573 178325.3959 126539.4584 143680.8122 139833.126 130411.5778 229486.4145 252035 218589.6265 159771.9765 163807.2044 112250.4111 93291.09169 0 0 0 0 0 0 0 84544.35356 0 80513.55789 324411.0306 75666.31992 435880.5954 0 0 0 0 65085.35189 0 264564.7055 0 0 0 135563.0257 687416.9452 118374.4882 0 0 0 0 0 0 0 377866.607 0 315820.0975 86158.25916 0 231140.2615 0 600543.1361 163271.3383 250696.9188 95243.3365 0 0 209223.8812 0 0 0 0 0 0 0 0 0 0 278831.7648 0 0 0 0 0 0 82700.25833 0 0 111202.1327 481507.3319 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 89019.31214 0 0 70169.60155 0 71314.17218 382008.5075 0 0 0 0 0 0 0 427.2314_266.3 C10011 Nummularine F M-H Unique InChIKey=BZZQDUJJXJCFBF-BMRADRMJNA-N 427.2314 266.3 3 427.25_254.8 5584791.731 4609346.383 2498578.107 2871429.21 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 4368444.299 4192528.173 3747967.19 2563292.227 3727773.774 4021722.404 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 782394.516 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298336.5599 1325757.552 0 6145493.553 5480871.529 2722151.287 3411292.702 3786961.533 4649678.601 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 4293999.708 4609145.895 4207024.439 3683837.161 3736908.1 3391137.054 0 0 0 0 474482.4945 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191251.9967 0 0 0 0 0 0 0 0 0 5068731.845 4750352.67 5459133.474 2880547.127 427.25_254.8 - - - - - 427.25 254.8 4 427.2617_218.4 16953351.75 0 0 0 1407972.854 2554230.193 5575271.856 7470385.98 10476757.49 8985493.644 10200204.26 9994656.696 10928706.66 10269803.54 10021521.71 11392438.32 10389165.68 10696453.32 13333422.45 12861573.73 14170589.6 17047831.34 12105185.46 17208205.11 17740550.41 18456531.63 17686649.95 18914851.74 17948840.91 16596643.2 18705557.16 18319700.52 12017082.4 18538721.38 18831930.03 19576431.3 18424943.44 21210020.51 17808552.77 24143587.71 24352542.57 24946560.63 24056397.65 24196341.6 19845436.29 24265435.21 2138602.999 1943284.038 5201356.96 0 0 0 0 0 6383117.08 9879953.733 12171311.77 12481802.32 12594019.24 13484763.09 12945440.71 16124319.74 22336251.34 15907185.33 13495510.06 13566715.89 13944758.51 17477422.58 19017151.37 14335247.41 16285982.21 18931652.73 16013000.85 15758010.76 18650136.69 20834632.8 17085714.8 19153945.19 19246515.85 19212877.79 20262215.03 19754279.11 20705785.13 20939518.31 20141171.29 21912441.97 20663782.75 16426185.42 21468413.22 22035610.9 20361629.55 20805347.26 20341972.11 20781242.5 2700773.349 1251241.24 322533.4111 0 0 0 0 444266.7193 4206304.843 12445095.97 12647558.41 16231061.38 13735337.3 19144627.88 19692553.06 18015584.29 17966982.14 16022181.04 18556010.56 17028434.89 16944599.59 19484781.55 19224488.49 20026377.02 19163221.5 15363096.42 15675983.61 12015185.69 18604442.78 19038012.29 19733640.02 19627847.65 18792098.02 20440673.5 18478405.59 19315206.38 19642382.81 19164816.39 21913547.97 16215540.18 21758456.4 20014061.55 15895994.27 20352625.41 21356282.39 17830109.72 20015724.62 19571803.57 2327752.488 2969966.256 1886608.596 2277522.178 2748083.946 2231966.027 3286330.522 4691513.337 7907924.628 10999610.2 16050691.71 16781315.09 17571260.18 17666056.87 17172990.66 14757500.67 16647146.92 17296146.52 18729206.79 18666162.45 17900282.86 17406961.55 17993239.38 14738149.73 17740892.87 15762896.6 15649714.31 23418642.48 15032075.12 19049762.11 19567877.45 19017421.87 24042753.04 20521658.69 13206708.15 24128935.33 6033432.562 19877717.37 20347495.99 1550024.748 23907809.33 23917943.23 23642968.3 22211074.56 22639941.29 4994554.802 3441873.416 3504045.537 3476650.753 427.2617_218.4 C19798 44-Diapolycopenedial M-H Unique NA 427.2617 218.4 2 427.2834_156.5 0 0 0 0 104159.9443 95593.6648 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239924.6909 0 88490.77439 99440.69073 0 0 0 0 0 0 0 205202.9758 0 0 0 0 0 0 0 0 0 0 71395.92594 78509.93962 0 0 0 0 0 114346.4597 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118817.7938 117079.2939 0 0 0 0 0 0 0 0 0 0 179936.7469 0 0 0 0 0 0 0 124274.2528 116818.7077 166881.9186 228604.1756 0 0 0 0 118874.4629 124352.7116 0 27241.5532 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 129129.4377 110339.595 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 99828.67391 116729.8016 0 0 137902.0474 118860.7045 0 0 0 0 0 0 0 0 0 0 0 0 106685.6383 0 0 0 0 0 0 0 0 0 116358.3057 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 97703.4309 92862.6002 0 164113.5122 0 0 427.2834_156.5 C08148;C19900 Hydroxyprogesterone caproate;Primolut depot;17alpha-Caproyloxypregn-4-ene-320-dione;12-epi-Scalaradial M-H;M-H Multiple NA;NA 427.2834 156.5 3;3 427.6512_19.9 0 0 0 0 0 0 139662.7723 0 0 121112.7908 0 0 0 0 1310329.52 0 0 96479.95564 0 215169.7606 0 0 0 0 0 0 0 0 94674.14752 485992.7325 0 0 0 0 0 0 0 450751.2773 0 0 195914.3632 0 0 0 0 0 0 0 0 51341.55392 0 0 0 362754.4472 0 193756.693 133179.9128 369229.2416 280890.8312 382343.8238 123567.5541 159459.5915 0 157119.7942 140279.2609 212707.3182 995449.3483 238752.0607 0 120040.2228 619350.0843 324474.7881 160824.0748 242138.9085 126958.7359 149027.4967 368522.0417 102819.338 1733737.619 85582.61147 140950.7421 151241.0084 107873.1569 0 129022.1992 0 121545.7874 239548.632 111952.2595 292686.0642 109742.7829 391379.453 0 0 48359.86655 0 0 0 0 14540.56127 45051.27055 0 0 0 0 100767.8734 105989.2247 0 0 0 0 0 0 631658.1465 28063.85788 164660.5351 617381.6012 86270.94079 0 96450.14446 386238.422 102972.7812 971261.5444 0 0 0 418092.1488 0 0 0 752115.8504 434971.9546 0 567274.0107 0 348598.7523 187780.5092 130285.2877 351675.2074 564070.6346 0 0 0 0 0 1454329.977 0 51481.72813 68831.77509 58501.63613 401072.2622 490104.8517 0 99172.15637 425669.8402 127189.6939 104948.984 67672.56481 28953.5123 0 364012.5782 0 562593.4316 158498.5789 196739.589 0 470215.2258 310731.7758 246440.3471 0 0 0 99740.87371 0 64321.33449 351757.0001 0 124782.2996 0 0 0 0 149492.6684 0 0 0 0 0 0 0 0 427.6512_19.9 - - - - - 427.6512 19.9 4 427.7_35.3 1706604.178 0 0 0 654997.9377 261565.9611 287745.9828 720518.976 842320.835 584323.2207 520572.0245 680775.2539 575014.795 500669.5293 556991.1956 737965.9789 619137.5181 444774.9569 911158.2949 799306.8904 895340.3558 949948.4913 103246.1879 430810.5338 927659.5049 960942.6886 646148.3306 987685.4273 341602.6393 488571.7087 644471.2832 576084.3142 624818.2235 1142479.396 600030.9165 828760.3071 1647897.21 0 87849.39427 327901.1347 570374.2634 1095877.783 958408.2811 1292258.481 916473.3731 931870.1667 0 0 0 0 0 0 309940.5916 0 499972.2698 0 245736.9405 421962.6864 528388.5809 891229.6976 231603.6483 600166.7957 886929.0673 1710627.772 920674.0424 219202.74 438316.311 764664.9019 1046397.963 399273.7534 680019.8884 539296.9017 260994.1851 327746.8654 787886.5676 1195318.817 708620.0156 272318.9332 1466985.435 549362.0075 280643.6339 423859.8365 909698.5451 639775.1729 666087.6242 928615.2358 240390.3961 597894.4934 738672.6249 343569.4284 244107.8278 795498.5629 945065.1133 757337.6545 0 0 0 0 0 0 536744.2295 404693.2215 494067.8926 831358.464 443812.7832 698454.1103 318763.7655 577689.3435 800654.9582 480014.5569 970353.9301 208834.9117 1037648.501 947998.7267 502005.1463 639174.6222 355258.749 684800.5796 552496.0794 305371.028 357451.6897 171234.2586 587661.9814 990827.2172 768142.8386 1483147.217 1000795.182 1271577.067 1453174.399 999439.5252 810804.2813 546607.9359 956360.1709 170301.1856 1355614.093 449562.791 535676.2332 306999.4522 388322.8274 410039.9198 689916.857 723175.7271 0 0 0 0 0 0 288237.8965 131956.951 960007.9842 0 375140.9281 102094.9636 861403.9067 599748.0415 569437.1302 350186.7564 502119.4243 908174.9228 555247.0187 1359921.499 0 494613.919 78816.42119 968425.2679 345406.3045 126209.3306 445243.2232 656317.442 1214985.877 690874.8063 233367.6742 1206181.527 381881.4217 762415.0845 1229776.322 485784.0298 552892.4479 791242.0756 608640.9492 663108.1846 588628.2585 1486023.872 963554.6 895598.417 905422.672 0 0 0 1374272.805 427.7_35.3 - - - - - 427.7 35.3 4 427.8082_31.7 2093105.42 2109736.643 2285427.238 3612706.178 2338168.952 3130609.285 2502264.811 2764388.346 2175287.675 929768.219 2612534.811 1668707.9 3525711.901 1510375.297 3555150.674 3627439.881 2897548.767 2521221.273 2537262.525 2425195.396 2905015.125 782493.0514 3097062.99 2068419.637 3581773.214 3164907.094 3130506.42 2277608.453 2418457.222 2966199.882 3799874.505 1969789.266 2579418.003 2711249.312 1900726.338 1433920.597 1621994.911 3943630.707 2588533.025 2278272.656 2604654.519 1805105.204 2074602.836 2282815.674 3319300.081 2395227.099 3826071.093 1621122.505 4591976.55 1640208.327 1020889.233 0 4984976.444 4597951.23 1956244.906 4357863.057 2143563.789 1985909.32 2827323.755 2877798.762 3977155.5 2530004.656 1703807.603 1835959.536 2351704.042 2119167.682 4510186.952 2511158.653 3646024.477 2064275.742 4157260.646 2969877.792 2857307.086 2063149.756 3366923.528 1445624.616 2918138.694 3719478.629 1512175.565 2547945.4 3979625.406 2856128.014 3026807.364 1437785.419 3323535.729 1959323.108 3794026.037 2363798.119 3422137.178 2763141.729 3330067.328 3054856.84 1571259.718 1719191.827 1771548.202 0 4003233.602 3040757.185 2855958.76 1809720.962 3333735.039 3108056.639 1869162.708 3035877.033 2200093.984 1922473.869 2137686.551 2970427.564 2845781.752 1256053.876 2068162.429 3263184.395 1735437.304 3525451.263 2705879.891 3006465.56 2412520.299 2583025.361 3497680.622 2419393.188 2584936.618 2574236.725 2187144.404 2663604.809 2438322.262 2533790.777 3437159.744 3707434.449 2434004.452 2811401.269 2749601.408 3037819.085 1599773.378 4130211.579 1589360.911 2589358.363 3086111.514 2920486.283 3318810.685 1987321.86 818208.3595 1352982.94 1241955.873 1400966.129 6638446.741 1324834.063 2304280.748 1873169.658 3394805.927 3764831.941 1126787.958 3319765.308 2546866.559 2130460.526 1406087.063 1533376.22 2108380.769 3616984.083 1717698.216 1819659.248 3397886.943 3929602.216 2336374.808 3250576.331 2061778.758 2210721.135 1894895.541 2573145.022 2742548.549 2454614.875 1758574.745 884915.0436 2817923.016 2495230.504 2741534.131 3444361.938 1689449.848 3118727.728 2084488.592 2830939.093 2968868.483 3017697.008 1308019.783 3525790.587 4561000.228 2724359.684 1872439.598 5038754.811 6088092.498 1245265.753 2489291.61 427.8082_31.7 - - - - - 427.8082 31.7 4 428.0091_43.8 0 0 0 0 0 0 0 0 549665.0662 259707.9828 0 0 0 0 0 560826.6977 0 0 0 0 0 638867.4158 248905.7658 0 0 0 340663.5753 0 0 0 493544.0439 0 236637.9205 0 374872.8932 424170.0326 412410.2425 301880.7616 647220.459 0 799654.6061 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 633363.4079 0 0 0 361189.5395 682133.5331 578864.7629 0 459621.9986 0 355471.9177 347947.6088 0 68386.60328 0 0 0 424102.0961 81896.95474 295523.3608 0 0 406782.6817 0 0 0 654805.0822 0 0 765103.2532 376445.2179 637438.2855 786740.3795 0 0 0 0 0 0 0 0 0 0 0 0 359396.7208 464436.7315 460586.2671 625354.6122 751092.0499 329663.4534 0 371052.4948 0 0 431337.6075 0 311400.9324 327283.0386 0 0 709273.6183 0 0 0 595694.9684 0 0 0 248961.6037 338391.9639 614283.4675 0 329925.0108 343497.4196 371587.4767 377375.8879 0 467530.3747 0 331737.9913 160549.38 430403.5084 0 0 0 0 0 0 0 0 0 0 0 0 398206.4627 0 0 458908.292 0 408259.9764 0 301314.4597 0 210312.7239 0 95126.93713 374845.585 0 0 0 0 297328.9947 0 416734.1584 424296.5964 0 0 0 0 768400.5448 1028517.765 0 353585.8588 249933.8891 397803.0928 361624.444 411255.1577 0 0 0 0 0 0 428.0091_43.8 C00224 Adenylyl sulfate;Adenosine 5-phosphosulfate;APS;5-Adenylyl sulfate M_[+1] Unique InChIKey=IRLPACMLTUPBCL-KQYNXXCUSA-N 428.0091 43.8 2 428.0469_194.5 0 0 220775.5088 0 391217.2207 329206.1583 167940.2809 241394.0646 0 181198.5919 183464.2552 256047.8693 241775.21 126553.0766 165519.2228 148739.6509 203389.4488 194425.0898 167242.0242 187531.8448 216938.5641 261941.8568 110943.2477 291478.2756 141190.3628 157139.7353 146066.7392 289406.3458 189887.6452 260564.9208 311584.763 233357.3836 205269.6842 230794.3902 268222.0879 316781.1057 297710.5831 317615.1797 279913.4001 344622.0497 0 233179.5566 240284.8889 360816.954 156919.4908 147930.6602 283165.2693 254860.1804 255768.0772 0 0 0 266177.998 322193.9963 387329.6187 336908.8904 163077.7691 216636.5205 195080.7852 259191.7721 162397.8097 222443.1292 204246.5568 0 163784.2735 150441.9582 296294.6882 260455.3123 247612.4507 197783.4709 278342.5337 222761.8729 228146.0082 81238.42226 245559.0957 372593.0803 270143.4072 215985.5564 252256.5942 221653.927 283234.9747 288485.16 279635.886 253373.1161 245336.118 306239.6566 263418.9554 265271.3854 274800.6189 282683.6562 139070.5044 307305.1306 162114.3912 140781.2252 238718.6629 201848.1173 68710.42476 0 63330.38698 92364.15839 313878.3469 376587.7173 383048.2826 392385.44 283299.7829 308327.9971 275519.9471 343259.2057 322537.9221 292959.6469 232704.2686 211177.4038 303941.8289 226991.3803 261347.9477 240834.5779 206921.6051 266103.8908 236076.2645 231969.7979 64431.24644 135084.0069 237439.2172 224429.3678 242042.7805 214666.9014 200751.2387 300101.8578 298771.4127 234858.9191 206274.4988 243809.709 296783.0255 304505.6342 254287.6833 179682.1906 212850.5341 229783.317 282778.6439 270116.8977 123932.8526 161355.6403 108412.7998 168990.2074 326112.4138 93399.12889 62910.65247 98856.23138 265012.5381 293059.0742 308543.554 308333.7946 284721.3965 215140.4336 238934.9504 171687.4316 305960.0519 248700.9035 254376.2901 182582.0039 217581.599 211203.8284 171970.2968 205007.4016 242351.807 253671.0646 204800.742 116435.722 92050.15899 310581.9917 237809.6894 267775.3173 205288.2002 350702.6092 329438.638 338739.8656 304741.0192 327879.6504 257480.3159 337001.3425 325582.63 345541.5465 307437.1507 237807.8812 267831.1154 155310.9577 180769.0835 224559.7154 299890.7207 318517.9749 334687.0144 428.0469_194.5 - - - - - 428.0469 194.5 4 428.133_45.6 1200455.703 821587.4638 562063.0818 546901.6348 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 573445.3008 528289.4069 901431.8594 644613.5336 797912.2437 639108.5614 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1053683.452 712025.6842 613715.8934 769354.8707 660043.6729 697857.3741 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 743925.6764 580477.0719 763094.8797 785855.1883 683846.9486 662881.4971 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 803426.0287 540944.2198 743419.7745 1197602.802 428.133_45.6 C12564 Aripiprazole M-H2O-H Unique InChIKey=CEUORZQYGODEFX-UHFFFAOYSA-N 428.133 45.6 4 428.2053_167.9 261931.7058 396223.2866 341683.1869 387778.2039 255895.9176 244148.7074 212558.3438 206363.015 234952.8258 232774.0889 207026.9418 216144.8698 217705.2629 198056.9935 236356.6511 205212.8692 205346.3152 240543.0234 242119.2715 257096.2708 253769.37 189987.8056 254081.845 273144.1412 225095.66 214787.2881 256339.8567 285767.3384 209596.4376 427765.755 233157.9113 255849.0133 248063.5633 230172.5529 239585.7797 387097.1009 202270.4513 235468.7729 260341.2543 282336.059 237165.2545 216127.6936 202606.7088 228197.9487 173304.7456 190769.6538 335762.0169 320870.8986 378150.6047 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134200.2158 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155370.3357 144033.2991 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 428.2053_167.9 C08856;C12091 Thevetin B;Cerberoside M-2H;M-2H Multiple NA;NA 428.2053 167.9 4;4 428.2665_223.3 0 0 0 0 0 948765.4581 1012976.602 1160149.692 1626305.404 1716167.097 1646841.968 1730055.796 1828126.397 1599207.317 1598143.75 1581429.737 1720508.852 1840281.939 2119659.269 2029551.697 2189322.338 2732019.996 1836761.303 2810076.667 2861808.911 3105174.776 2945141.675 3240693.23 2727502.123 2413093.983 3030375.708 2917462.057 2755389.308 3022496.735 3200208.493 3324650.41 2971757.726 3557051.815 3727925.295 4302066.226 4219043.383 4406856.169 4193685.886 3850835.904 3878929.513 4119324.824 0 0 0 0 0 0 0 0 594322.9353 936516.4403 1455293.556 1594805.486 1697992.796 1839302.653 1577214.091 2268270.156 3564913.586 2114320.543 2329086.527 2580532.535 2464370.081 2859350.448 3143951.796 2802602.32 3484046.014 3291189.652 2284448.83 2263543.147 3070829.722 3436980.537 3588836.869 3046723.177 3012304.128 3091705.158 3429128.285 3295071.964 3571358.901 3676998.01 3396179.337 3632225.536 3409008.138 3507887.896 3449989.042 3821014.544 3380807.106 3661555.944 3379984.205 3435622.084 0 0 0 0 0 0 0 0 0 1573122.47 2295963.121 2431800.542 2802276.08 3108698.166 3250771.069 2733272.303 3006186.852 2501998.206 3027670.164 2693392.935 2689882.59 3240736.656 3139148.008 3268272.541 3242812.932 3296082.973 2241182.892 2156755.768 3152905.235 3056455.733 3176085.706 3254636.883 3086298.47 3323339.14 4026280.568 3127082.028 3024437.691 3158753.47 3808369.431 3503228.436 3627607.722 3265006.812 3340890.126 3470328.373 3597037.05 3825782.96 3412491.928 3063147.929 283202.0148 0 0 0 0 0 619091.7085 597899.5649 854066.4054 1420675.536 2335226.716 2489912.403 2734138.776 2781042.292 2556216.85 2116192.583 2466519.045 2574519.256 2970543.77 2921764.893 2814637.717 2610678.565 2834080.722 2705896.609 2733378.157 2264572.869 2299410.792 3905109.46 3428346.928 3749726.264 3160759.848 3691811.415 3920843.16 4087007.159 3925279.994 3962367.999 3196596.589 3776045.08 4014267.801 4019040.351 4030827.862 3869423.703 3698437.849 3572860.133 3719223.716 1175334.859 746693.3597 0 0 428.2665_223.3 C19798 44-Diapolycopenedial M_[-0] Unique NA 428.2665 223.3 2 428.2994_261.7 16320.82776 120013.7295 0 11162.0744 0 0 406240.0886 166057.0461 196149.1563 264631.9646 126394.5297 176495.2749 136632.614 133000.3602 121924.6338 210445.1987 224201.6978 181689.8567 194741.6139 277165.5344 149605.6547 109545.8495 250433.7001 165079.2674 0 0 307605.3385 181487.5941 144207.3985 0 0 0 218518.2267 179488.6191 238672.8226 0 0 603883.7569 353609.8263 248413.1928 173382.6206 404519.9747 124973.3972 0 0 0 15857.00061 0 0 0 0 0 0 0 0 0 0 0 1106741.295 0 0 0 0 0 230873.2516 184468.47 191372.2234 163108.6803 163827.5901 0 149766.6768 0 0 0 187914.2267 417772.4162 0 170728.0922 0 0 200633.7104 121402.7273 0 170874.7812 142395.699 214706.0988 0 0 0 412910.6423 173310.545 150410.9991 0 0 0 0 0 0 0 0 0 0 0 204471.7858 0 250366.2774 372879.1565 0 0 295626.7992 208132.4147 0 77141.14653 0 0 0 0 420547.397 0 0 0 0 318882.5587 0 0 0 0 0 0 0 0 0 0 53775.2621 0 0 0 0 0 97169.12555 0 0 0 0 0 0 0 0 0 0 0 0 0 299924.9882 0 0 0 0 0 0 0 0 0 0 0 620627.2381 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 428.2994_261.7 - - - - - 428.2994 261.7 4 428.3172_20.1 0 53005.53477 0 54777.34585 0 0 0 104299.2767 0 123459.5706 0 130593.2401 0 0 0 0 629824.6864 140482.9524 0 127652.7567 0 0 0 0 0 0 0 91202.74233 152365.8432 0 0 0 196900.2242 571753.2655 0 0 0 0 149295.3889 106237.7917 159657.5907 200083.6883 0 891039.2251 0 0 0 0 64765.43292 15949.82817 0 445252.1476 48373.77441 91349.66367 0 0 120187.8991 0 131108.5921 0 118868.9398 0 0 350035.4252 114244.9279 724936.2462 129902.7018 218715.8512 99284.36815 307172.3364 85528.62437 389929.177 92337.47314 124469.4811 196030.0735 102980.9994 122945.0639 112197.6001 311677.9078 376840.2987 120181.4534 119844.1264 252792.8609 311582.8332 241649.2528 98728.42318 384763.7231 157981.9515 143862.5606 105912.1991 163457.6066 208401.8634 0 293504.953 0 0 168700.1409 58854.86579 176301.1958 0 331581.5202 171512.2109 69591.51746 53501.37595 0 133446.1853 84805.50602 126988.7501 87192.90299 0 131965.1662 73066.45724 245968.9929 446249.7414 91674.66304 155098.2578 89904.66454 105011.9445 130680.793 76496.05971 85335.73151 339939.2526 118976.5766 116146.4957 142046.6382 159395.3512 367557.4217 0 0 161917.2857 483203.7126 329578.9376 448550.8869 591438.2731 164505.5676 76933.76758 384080.8479 137775.5309 150198.5097 177169.0554 391416.279 180643.0737 0 0 0 0 0 0 473671.8779 204794.0279 155936.8207 775713.7493 0 122609.8095 210101.7996 124154.4588 108398.1089 227505.9373 176250.2614 298266.5094 257681.1485 0 0 147642.8891 0 87567.87105 326759.2587 0 88404.68489 110885.3608 42560.80264 113589.7116 101969.9474 346790.2278 0 0 96373.74106 128029.1123 104915.0286 90275.53474 128836.1109 139678.25 354073.5339 107678.7891 0 182663.1839 0 0 0 0 0 428.3172_20.1 C10808 Imperialine;Cevan-6-one 320-dihydroxy- (3-beta5-alpha17-beta)-;Kashmirine;Peiminine M-H Unique NA 428.3172 20.1 3 428.7002_36.8 3461751.324 0 0 0 2659922.873 2744590.065 1354572.568 1751131 2401237.895 2360372.164 2359809.122 1346116.966 1787924.639 1710603.469 1640107.32 2182027.857 1494669.541 1174622.905 2634608.387 1022825.051 1940606.606 2777295.728 947318.5098 1914591.742 2680266.517 2739851.851 1647962.509 1839695.89 1855899.242 1473373.271 1371715.154 2046975.532 2120394.955 2443847.25 2133624.895 1731708.528 985348.1632 1591084.014 1084234.044 1937115.618 1946443.188 2397633.863 2725006.901 2488402.964 2521332.537 2294358.867 0 0 0 0 0 0 1179829.015 1094983.522 2745243.779 1407390.51 1693620.392 1798068.625 1859894.751 1397568.359 1547998.179 1789895.91 3330772.615 3021539.384 2190376.261 1527498.856 1550508.265 1747717.982 2632520.662 2185597.228 1601389.672 2167254.725 1049647.856 1243890.32 2357675.781 3463722.748 2116356.867 1358952.952 1517836.454 2248001.738 1686706.617 1668843.793 1731868.248 2309303.594 2062949.79 1596653.93 1761835.591 2308978.902 1657434.98 1815550.477 1457383.992 2212202.493 2602499.636 2739293.689 2126642.029 0 0 745261.1277 0 0 1121542.147 1219717.168 1975181.639 2415728.923 2032165.307 1933657.372 1778824.24 1870911.757 2075327.48 2034452.183 2895002.269 1122065.431 2725896.704 1690102.355 1477957.238 1760786.432 1606214.176 2026455.476 1967834.821 1843522.283 1030250.132 1015148.169 1742432.262 1552410.368 2216356.588 4045847.003 1586422.279 3284545.788 3300402.788 2538705.508 2004885.272 1622121.757 2255849.031 1360165.974 2833927.361 1624519.298 1427732.727 1629953.54 1978187.071 1688130.921 1902139.566 2002613.111 0 0 0 0 0 0 1112280.329 1181533.461 2176497.943 1179909.363 1820819.84 1240033.472 1822826.716 2116529.876 1516878.176 1356953.244 1503270.782 2339087.352 2294663.176 2868747.751 1746334.247 1978192.072 1886457.284 2352623.731 1515099.948 1209128.16 1200352.936 1878016.114 2374151.946 1739881.164 1118592.02 2445696.33 1946842.522 1898904.562 2192764.081 1701103.435 2082772.361 1687127.276 2110113.415 1570688.046 1816577.123 3303228.683 2273986.816 2167061.934 2140183.749 0 0 0 4560299.02 428.7002_36.8 - - - - - 428.7002 36.8 4 428.7793_25.4 6108096.386 8060070.857 11707438.73 12784482.25 4662252.473 4840723.283 5994525.321 5481694.599 4262346.967 4520971.408 4504041.343 4761243.095 3696348.23 4606154.179 5278418.902 4622359.255 4323844.324 3882377.609 4643840.592 4389461.175 5195415.343 2468230.986 3267884.629 4713570.87 5037750.608 5486414.762 4620288.896 4278681.819 4861604.859 4181747.002 3651515.017 5337937.775 3205898.487 3485657.386 5230675.724 3055285.343 2081044.177 4306819.353 4796397.047 5087027.452 5050202.173 4186994.154 4507609.285 4451462.174 4907941.114 4828205.314 10506045.12 10688253.07 9088122.25 9020853.067 11731890.19 11360784 5416875.963 3839657.539 3882328.54 5371949.955 5294259.362 4058311.56 5316573.472 3898960.096 4666485.399 4645280.347 4226713.632 5361809.565 4895891.67 4495161.953 4675552.957 4321778.922 4787792.866 4633213.976 5185812.253 5506876.874 4175884.389 4426709.082 4846314.728 4412117.169 4810615.143 4193843.027 3526958.55 2915814.482 4044504.663 4427057.054 3423731.694 3600305.303 4252048.157 4329114.262 4483330.223 4624882.245 3500065.294 3540316.107 4864076.614 4672390.961 4073879.59 4719863.782 12351016.36 11458883.33 11154112.6 10754602.55 11609723.11 11614422.21 4362037.199 4948300.54 4141277.238 4540585.002 3272629.921 4720555.269 4217815.676 4869270.509 4679746.997 3790012.349 4815906.313 3194532.548 5094332.318 3033749.164 3844867.245 3314390.106 4922210.769 6124614.605 4923456.565 5222301.739 4610314.124 4806480.418 2627341.915 4383232.625 4031856.601 3819524.006 4812588.13 4599094.864 4359797.941 3572530.035 4659902.422 4234656.896 4821366.129 3690300.006 4270559.339 4742153.35 5534727.375 4290417.426 5510350.574 5043862.031 4465809.189 4644481.64 11859630.92 11552174.62 8897745.588 9340011.69 11949077.37 12570658.72 4403252.478 4384646.959 5089194.004 4314769.973 6124931.032 5143310.73 4959733.554 4960966.4 4780757.51 3119009.112 3951346.662 4012702.064 4866369.724 4570093.578 3587862.456 3543226.32 3503571.256 4577641.213 3938138.768 4455352.566 4271405.162 3910914.532 4155709.628 3737601.362 3285714.226 4111616.691 4861992.373 3857318.217 5034374.556 3440361.354 4723988.857 4025502.372 3859250.797 3738869.699 4981155.941 4425251.688 4642311.104 4492887.881 4663754.038 11706920.19 11381119.99 8808062.763 6281442.374 428.7793_25.4 C14382;C14726;C15213 4-Hydroxy-2234556-heptachlorobiphenyl;2234556-Heptachloro-4-biphenylol;4-Hydroxy-PCB 187;2233455-Heptachloro-4-biphenylol;2234455-Heptachloro-3-biphenylol M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;NA 428.7793 25.4 4;4;4 428.7899_99.7 0 0 0 0 0 0 227037.1298 0 163850.2192 125109.8918 0 91921.49788 162965.8908 118026.4216 252212.6094 0 254728.2988 228024.28 0 85541.29354 0 0 157612.1069 205109.6833 239071.34 203210.1759 128253.0047 100431.8844 145968.5001 0 168013.4573 231023.802 217447.1132 247894.9886 174987.9603 226680.7005 160096.7699 0 0 149600.2418 115913.6263 175910.9593 232111.0762 226574.2813 0 225543.8139 0 46705.18893 0 0 0 0 91101.70065 170358.9242 245661.2623 213547.5445 245368.3959 275553.0007 229402.0809 186872.5799 188637.9324 192144.5148 281115.7635 227424.0436 168339.9468 121476.057 89028.70259 102176.4333 285700.7194 99213.96395 0 151905.2834 84818.49332 169316.9042 91535.90396 187998.179 189173.5517 147002.6592 159608.8248 110093.6788 129786.5658 0 207875.0417 91581.26088 212264.3004 217196.4831 145816.4143 115727.7896 88535.21252 0 120457.8197 122159.4686 227426.7616 258085.4906 0 129575.07 0 0 120856.897 0 125669.3611 142837.3097 259448.809 228953.7731 153966.7324 0 141040.6839 0 198791.2809 234521.738 0 225605.905 155845.2099 148246.7085 84377.44621 0 192767.8238 0 132005.8407 234192.1054 209483.3624 178009.5319 167018.1269 163003.6304 170642.5439 146916.8766 190092.7485 210845.3871 248232.3976 142041.3969 274341.0087 95368.85127 172898.0868 196808.6909 151980.7176 97036.36392 121734.6614 147740.3586 100455.2957 141885.2282 257078.5368 221196.0207 0 0 0 0 0 0 173203.5676 117648.0657 204540.1961 154291.7551 85654.72059 67239.63942 158405.8133 0 233540.2627 135694.9688 241165.1676 193538.6485 136750.2359 188840.4498 122297.1739 241248.5153 0 169188.7497 73254.44975 151733.0503 101689.8002 299950.3942 177495.2695 173404.1672 131346.4068 183755.1786 236643.5531 159830.4945 185555.9841 165229.026 308082.9785 159387.2682 195809.5211 119612.9178 179950.4959 235337.1833 141680.113 253849.5624 130950.5051 0 0 0 138330.1345 428.7899_99.7 C15648 Octachlorocamphene M+Na-2H Unique NA 428.7899 99.7 4 428.7901_35.6 0 0 0 0 1685594.42 0 546296.6054 0 1162827.743 223012.0848 1818738.392 973064.7037 290242.1333 502826.367 1198003.406 2658754.259 463482.1933 715998.637 0 340090.173 1418134.005 0 251757.3896 667599.9656 630063.8484 383288.3169 1084370.646 408791.8138 616190.9368 0 715802.2244 427085.9095 679283.9086 687278.7597 511619.0814 556627.5843 65049.05579 0 0 544726.5064 537393.7718 638934.2469 851584.7523 446381.6892 0 662737.4039 0 169517.6995 0 0 0 0 439988.0387 318638.247 2032824.319 565429.7181 312901.8826 2405897.774 794818.4336 591449.2015 512911.138 599024.3242 1401633.047 1189600.22 671320.3958 343743.7193 165463.0295 743332.7873 743397.4102 648561.5805 0 1009705.816 455905.9132 385576.607 833720.9938 879533.0404 2191410.929 341887.2051 925988.4254 518667.3228 224609.2742 0 870960.2891 49404.6747 619605.3692 508533.2992 39980.67692 38105.58111 40347.35498 0 101842.3214 397181.4721 979423.0812 629102.8677 0 59622.1093 0 0 0 0 420906.4302 368972.5367 1155585.099 732373.0136 1024902.396 0 1151646.372 0 682236.9918 996091.2029 0 0 1000807.691 0 0 0 1041770.25 0 504665.3055 753693.6815 229339.7402 359449.5894 0 679673.0614 581770.9633 1067415.796 733179.6376 968676.9096 1394423.802 969954.1943 2131717.888 387898.296 1834049.203 0 774296.6569 0 690064.5207 0 322694.3722 543903.5827 622457.3671 774299.7773 0 0 0 0 0 0 300887.4685 742853.5605 579300.819 467348.1796 1299555.251 148193.049 608188.6652 0 186045.3174 697024.0919 264871.4888 440126.0257 975422.3404 1920461.601 307919.3968 1078053.703 0 485014.1377 0 146013.3302 0 1654737.827 703318.2606 932463.3663 0 780472.5871 1486236.671 659870.4298 530086.27 1563921.245 0 1822364.187 559422.1416 1292308.818 1017231.327 1194676.21 607143.832 391654.8296 383618.8995 0 0 0 1099317.288 428.7901_35.6 C15648 Octachlorocamphene M+Na-2H Unique NA 428.7901 35.6 4 428.8177_38.3 3447363.372 0 0 0 0 1591367.713 2445340.806 2001001.554 4743202.878 3261493.346 1723178.519 1774260.656 1286135.403 1677970.617 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367793.2378 0 417475.3918 342632.4909 0 680922.3794 0 665667.8125 506290.8833 320444.8585 446106.6467 0 0 293193.895 0 0 0 0 0 598971.1133 693683.1913 0 0 0 0 428.914_53.2 - - - - - 428.914 53.2 4 428.9296_43.3 0 1386048.65 0 0 0 0 0 0 1424264.278 0 0 0 0 0 0 0 0 0 0 0 0 1489795.807 734790.7938 0 0 0 1019742.569 0 0 0 2048550.391 0 0 0 0 1110473.089 1621105.755 1114934.869 1061026.242 0 2896184.929 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1608891.845 0 0 671006.6471 893523.4862 2727117.653 1334337.125 0 1178953.542 0 1070772.035 1244857.951 0 807103.773 0 0 0 346045.4139 1269265.18 971096.9571 0 0 1722803.562 0 0 0 1753927.453 0 0 2023067.997 1559874.305 1295796.044 1931069.379 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1521748.466 2117011.21 2418110.073 1697244.757 0 1015610.891 0 0 1432589.181 0 995282.686 689361.178 0 0 2053433.676 0 0 0 1708463.19 0 0 0 649419.61 1214746.298 2038790.965 0 1786799.076 511916.1295 1018990.907 912058.7229 0 1935155.871 0 1063030.656 406638.614 2174333.967 0 0 605909.9561 0 559782.7145 682326.2585 734148.7112 0 0 0 0 0 0 0 0 2191616.052 0 741012.6796 0 1539061.946 0 0 0 0 875791.1398 0 0 0 0 1060782.833 0 1450085.609 1410253.622 0 0 0 0 1548727.983 0 0 2161600.86 0 0 997681.9083 0 0 0 0 0 0 0 428.9296_43.3 - - - - - 428.9296 43.3 4 428.9581_27.3 6109525.449 5398004.381 2929215.571 2751300.715 6567177.262 6765659.703 2844691.141 8733624.237 5644695.858 4922684.837 8519859.132 8983203.555 3931414.222 5684119.8 9859322.614 10372129.97 15620221.32 12341191.23 9310439.382 9567419.934 12127665.21 5718066.193 7516877.953 6625787.389 6141415.59 6082511.381 4919924.933 10031985.84 6357198.74 3193586.213 3440433.703 4193628.896 9370976.378 9070875.898 4929334.948 4456312.768 8303216.316 6411220.508 3682143.458 4210871.715 4235833.873 5122807.591 11184199.85 7109059.569 6543864.389 6732463.854 3048907.005 0 6012458.142 12581483.5 2589193.93 3482412.239 6042773.305 7048690.882 3670598.987 16919614.5 10108699.04 6777304.038 5507687.824 10670554.85 10077594.35 6348598.416 9750583.718 6176424.122 6624775.593 5525060.325 5694140.084 9279231.184 6505282.996 5378830.564 3620078.49 5323179.146 5785104.381 5998171.756 3505758.956 8622356.73 7099246.611 5646500.19 5559312.063 4025589.152 3781357.665 4456269.676 7656972.533 4197637.251 8116270.707 3649483.245 4481934.645 3123866.975 4616141.364 5218817.943 6503334.347 12992419.15 6669067.642 6762833.094 3264777.674 2896218.581 0 3542208.612 3975735.937 2270993.241 5439153.614 5345018.677 7626459.7 6610137.35 6894433.156 3980744.63 3967324.531 3358686.538 4684064.419 6785608.252 11147994.34 13216326.73 4133665.779 12286258.27 4567359.415 7882752.4 8943833.066 5747305.224 4515457.023 6485345.945 5731538.996 5193720.331 6695240.706 7877727.837 17374221.58 12545524.26 4333515.857 6455024.005 6415296.6 14159249.08 5103506.717 8192789.927 6416003.422 3552849.348 5348106.858 5373780.023 6313851.592 4608587.746 5684398.687 4072237.633 6499340.516 6178488.959 3475015.12 2224077.325 1013859.722 2907822.906 1707017.932 1831369.506 5525936.68 4855792.546 8315927.864 3944094.289 4691001.187 4527972.448 5617277.449 4700620.882 3093387.547 8449581.978 16384216.86 6099831.983 4706972.125 6078048.506 5381482.025 7521958.136 6682970.768 6962235.585 11539222 5369009.246 5277958.549 5915640.372 15107626.36 6774464.568 8478144.792 12607396.1 8282841.686 3764875.344 10089063.58 8619196.237 2582261.716 10223874.07 6302223.423 6563662.666 6306017.854 7421461.983 3757208.824 6038066.18 6632978.504 2052210.06 2726783.587 3840434.75 7181953.047 428.9581_27.3 - - - - - 428.9581 27.3 4 428.9803_34.4 0 5128282.242 7107645.013 7081333.368 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 5644417.415 6393936.507 4974100.449 4837597.232 6815792.736 6773279.598 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 4366907.336 6401883.474 4436361.738 4557624.85 7568961.878 7345735.506 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 4597189.742 5804565.811 4392202.294 3361057.016 7548214.908 7294047.181 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 4704434.427 6949347.206 4124775.456 0 428.9803_34.4 C17111;C17112 Caespitol;Isocaespitol M-H;M-H Multiple NA;NA 428.9803 34.4 2;2 429.0459_194.3 0 0 0 0 129794.2546 103973.6671 86328.62492 82620.51757 73399.73653 76766.64684 89959.69731 72197.38099 73545.73895 73738.08042 82812.76065 74604.55167 76641.30514 68163.32618 99327.563 82909.37411 97499.58119 81288.68819 77297.13543 101714.1713 77864.22301 77092.88946 79788.81829 105707.7902 85306.80473 95585.21788 88655.02202 113138.369 86169.24223 0 74477.04551 92656.31483 105062.3886 112114.7779 89757.12387 102601.2049 87645.79503 75668.67714 106716.4269 0 82491.63403 71497.57289 0 0 1345093.727 0 128763.7867 0 94185.11563 270051.8784 0 53261.16602 144588.8905 116355.4979 199527.591 0 0 185951.3149 85825.0454 198859.465 772678.8343 272593.9361 165101.838 0 41365.3446 88839.01158 122905.2153 120114.8712 0 102005.3137 97502.72561 168039.6192 68962.94874 127708.7067 152451.8399 0 0 87421.64178 322126.2423 151101.3375 116521.0221 167890.5377 120877.8174 128004.1291 0 0 165567.7175 74635.71651 56545.3423 0 0 0 0 0 0 0 59970.76623 108656.049 169601.8321 156021.2066 182235.9454 66448.13478 48056.42453 217749.5421 128229.0756 0 74149.05747 0 107887.1279 0 91022.12449 121633.825 110448.4704 53687.30788 101558.1679 93187.00705 62961.59103 79433.20635 73941.70796 71481.16034 75106.51307 0 81344.08575 103263.2337 110214.6263 87700.50041 0 72608.91133 101480.6038 106162.0951 0 81001.76705 72526.93148 78655.64565 72710.09022 0 87937.80041 90260.69099 111378.6634 0 134526.9332 0 0 0 132326.092 0 505148.5436 158042.8295 0 99619.45936 0 0 254682.3366 103323.4994 0 0 210291.4383 0 0 0 48301.96536 0 120800.2792 0 95447.00324 136547.1458 0 256312.1959 0 484748.5533 319474.4504 265857.7562 215461.5758 232046.854 449568.3407 332472.4863 392065.4673 167414.4183 329861.281 0 33812.10379 56009.39066 0 0 77596.14393 125780.5183 331410.6887 429.0459_194.3 C05837;C06436;C18549 Glucobrassicin;Indolylmethyl glucosinolate;5-Butyrylphosphouridine;Diflufenican M-H2O-H;M+Cl;M+Cl Multiple NA;NA;NA 429.0459 194.3 4;4;4 429.0478_261 0 0 0 0 456592.2792 472312.2807 464123.2439 388519.7168 312783.4148 276990.1702 329019.1563 188768.4201 491714.8229 269858.7247 307647.8593 242153.6557 231167.4718 239891.704 269542.1471 301407.0979 155800.4819 372597.8224 301078.7446 96995.53896 466048.3093 284944.3762 304554.7845 239647.9989 227295.4964 200621.7368 165593.3984 327168.3288 193560.4333 0 331058.3943 203442.4353 225686.8381 204346.0896 134956.8713 79100.62327 0 123137.5164 0 0 100037.7565 155110.3255 0 0 0 0 0 0 665654.3955 674313.9865 0 260889.9056 247149.5495 236386.6471 231319.9467 385281.7038 283817.4918 320483.3031 224393.723 186679.0264 517789.045 133017.0949 119896.0117 217398.8807 104253.512 248886.7526 91830.97545 115170.6999 204866.8099 219748.1112 360899.7001 184620.4663 119401.1901 111059.9727 87342.20626 0 132681.0339 167237.3538 136000.3023 178955.1639 154932.023 0 153609.9416 169144.6119 134779.2309 0 126723.3564 302098.6138 248553.4619 191591.0151 0 0 0 0 0 0 431711.3989 459117.8661 353988.5888 252190.7231 215809.2401 184292.0691 141015.3534 249634.5318 232745.3775 157311.425 125956.3456 0 0 0 144559.4417 0 121954.3292 241303.8103 259992.1023 157381.4298 256881.8242 222385.3013 164476.3405 157172.3552 197480.5251 0 256531.174 151641.0405 0 237542.5037 0 665407.7622 166160.9961 134924.4706 0 126170.2751 129065.3707 210047.5518 155405.7924 0 134330.6048 141171.807 0 0 0 0 0 0 431175.1608 401602.7573 0 157498.7247 111676.2794 291404.827 250888.0331 0 483617.5802 201110.6011 99523.73076 0 176320.4665 115769.051 0 149736.6949 111074.7757 202469.2783 147944.6318 156747.5605 193347.7129 196172.9486 0 143045.4675 101334.251 378139.5363 0 190610.3276 661118.6757 274037.339 292815.2987 328991.9376 0 375291.6941 354896.7999 212043.8314 449819.0555 191911.7731 138431.0302 0 0 61601.8156 0 429.0478_261 C06436 5-Butyrylphosphouridine M+Cl Unique NA 429.0478 261 4 429.0908_73.6 0 7296899.105 7317838.514 7748354.549 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 9856341.921 9278448.497 8858552.079 6069643.417 8808951.352 9025630.5 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 8639440.396 8914893.659 5404844.847 5443646.975 9148971.763 8775619.533 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 0 0 0 8869738.326 8718442.224 5753184.53 4786016.547 8433142.619 8262005.206 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 10788283.48 10311053.01 6071535.744 0 429.0908_73.6 C11373 Temocaprilat;RS 5139 M-H2O-H Unique NA 429.0908 73.6 4 429.112_76.2 0 1940670.565 3237580.348 2866190.843 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 0 0 0 2633878.222 2526143.585 1354469.672 990325.5678 2023695.198 2398197.481 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3143390.867 3202872.174 1190592.751 1341537.339 2999631.536 3078834.79 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 2877705.595 2992276.125 1125053.84 1007451.564 3117339.056 2916196.811 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 2520441.236 2518389.181 592826.5798 0 429.112_76.2 C11370 N-Ethylmaleimide-S-glutathione M-H Unique NA 429.112 76.2 2 429.1274_45.2 1780563.368 1688980.917 1156111.476 1023209.929 0 0 0 0 0 0 0 0 0 0 10332.00218 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1064903.204 1181251.876 1969448.249 1532557.026 1376147.931 1592437.453 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 0 0 0 1551921.866 1583073.826 1551472.377 1714630.09 1371472.744 1716681.418 332504.9698 0 0 0 0 0 0 0 0 548136.493 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229621.2638 0 0 0 0 0 0 0 0 0 0 1521108.328 1446212.915 1620687.895 1271713.392 1135141.532 1214193.064 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 1150628.662 1315453.777 1501257.01 2245925.247 429.1274_45.2 - - - - - 429.1274 45.2 4 429.1901_163.2 447196.1598 204888.6943 532466.6831 543270.757 0 0 0 169021.4929 173501.7804 165583.5096 230590.5641 178096.6937 181636.6544 186107.8509 116974.6631 209518.7858 122082.2303 213689.1884 232368.8449 110727.9526 373591.3802 84173.10875 180893.563 344644.0194 0 0 130510.7835 374026.9583 0 133727.6181 156122.929 329594.8385 189793.2678 383749.5971 228652.9929 0 109158.1721 285991.1865 91798.88613 91217.85193 0 0 0 0 0 0 607969.5077 551063.73 86972.15205 0 502452.9613 521160.1972 0 0 0 155359.9335 0 0 83615.25905 0 0 0 0 0 0 106900.0881 0 111285.9298 137555.7364 0 0 0 0 0 102455.6431 120040.7607 0 0 0 0 0 0 0 0 0 116489.0306 0 140272.1404 0 154273.6452 0 0 0 0 490218.8194 496152.0336 0 0 472859.2157 420084.8005 0 0 0 0 0 143665.6339 0 0 0 0 0 0 0 88602.95647 0 0 0 0 0 0 0 0 0 0 0 125891.7745 0 0 0 0 0 0 0 0 0 0 106140.8052 0 0 0 0 0 331600.2357 396603.4743 0 0 410392.2573 413960.7796 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 59390.44414 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 443233.0387 476360.1569 0 0 429.1901_163.2 C09123 Athamantin M-H Unique NA 429.1901 163.2 3 429.1942_250.9 11328352.06 4246274.734 1136666.04 1107679.55 1062406.238 2097163.146 3599852.304 3257537.14 3596552.172 3156294.295 4260037.849 3168979.853 3985136.641 2965000.397 3713897.985 3030479.688 3167585.288 3301157.079 3160392.014 3302869.973 2411127.158 2043456.31 4138558.605 3284361.017 3509817.563 3693094.588 4537464.087 3018998.668 3609595.74 3598770.337 2683703.503 2258975.866 3240565.599 2076270.247 3753721.34 3970629.729 3236463.912 3324246.539 4132839.258 3610150.391 3227524.677 3583586.644 2421218.904 3185435.099 4521610.227 4635149.314 4145001.027 2992096.31 2084215.254 0 764661.6035 672645.4239 379456.6774 626255.0299 2377337.457 2466362.476 3300195.53 2054217.542 3241722.808 2457865.629 2520277.896 2842729.474 3146641.283 7649967.179 6043348.675 5150565.756 6058093.897 6932452.37 3697963.131 3974874.067 3904005.418 3027798.733 5621127.098 5419947.619 3887358.707 2910694.467 2853027.997 5682065.113 3013634.513 4114683.237 3464000.418 3559052.944 3406769.953 3010138.727 2979043.196 3222568.317 3470322.978 4208999.648 3489375.971 3164891.058 3453855.322 4118343.915 4862422.918 4608637.715 1401115.29 1752498.229 1157578.367 0 0 0 0 358826.4245 1406438.535 3131718.464 3243979.139 3840073.165 4287809.922 3642738.487 3488993.789 3707098.428 2958877.554 3558735.084 2480683.994 2892283.652 3989074.088 4414390.225 3772161.165 3627519.604 3682543.494 3573448.844 6598210.937 6525007.104 4324334.673 4197711.838 3685273.26 3599974.849 4472682.624 4332220.169 4265287.629 3293329.214 3192981.24 5045289.479 4282599.103 4595384.787 3823118.558 4487615.527 5386813.66 4297925.734 3428520.089 4505204.878 5680493.816 5526621.927 2808186.274 1585672.258 872259.854 690806.8945 0 540037.6316 1095217.465 1310037.734 1409791.507 2417180.685 4440425.413 3358479.043 2494864.742 2926169.979 3721416.988 4707843.385 4455650.25 3726621.473 2417772.327 2246942.966 3633799.976 6113763.294 3459193.681 4963969.098 3078470.882 5624414.548 5678257.645 3069371.871 3783983.489 3593682.481 5168592.996 4125820.194 4024055.82 2864108.46 3344866.615 7018667.327 3203952.486 4063063.189 3786986.133 5052423.001 3825198.345 5182064.019 4528270.244 6204743.336 6404427.392 1126173.839 486579.9615 1077354.543 691121.1275 429.1942_250.9 C09123 Athamantin M-H Unique NA 429.1942 250.9 3 429.26_218.1 0 0 0 0 0 771499.7889 1261966.88 1734867.546 2719065.016 2788598.607 2769135.298 2646215.93 3107068.596 2884219.896 2731686.102 3094725.352 2914807.066 2845008.836 4195943.909 3645466.05 4121913.246 5136246.019 3469190.909 5209398.751 5048961.176 5460665.298 5605909.802 6016276.323 5334853.497 4806867.6 5581252.117 5435037.268 4964252.518 5715618.196 5864072.579 5902220.28 5686518.647 6067543.184 6513472.22 7401763.359 7506853.463 7439985.47 7132093.862 7445635.315 7195788.58 7195764.576 302865.4602 0 0 0 0 0 0 0 1516406.229 2420096.716 3300591.056 3455145.029 3806900.275 3656666.696 3591934.589 4533370.827 6651361.158 4518503.881 4761357.835 4852722.485 5012438.835 5067611.395 5617833.023 5253946.639 5873113.28 5552244.004 4666080.988 4657261.482 5440903.347 6360767.477 6307371.017 5509321.16 5726901.518 5696933.029 5986654.015 5900082.787 6875647.104 6153361.306 6211456.924 6602112.77 6095940.896 5909132.623 6297521.425 6746516.016 6047040.989 6308597.311 6204712.094 6450910.525 0 0 0 0 0 0 0 235643.483 1701929.633 3629739.543 4977553.438 4778659.082 5085149.499 5752667.608 6018934.417 5393528.511 5483547.253 4825809.522 5592233.842 5112954.974 5157239.31 5943661.258 5868156.444 6006683.498 5763665.412 5659277.815 4772668.121 4660545.38 5539859.776 5821246.251 5791232.623 6028146.069 5589332.047 6222389.49 7049194.991 5933403.691 5968824.021 5801143.535 6717870.291 6297114.412 6614406.998 5932960.21 5996281.189 6258037.179 6470951.091 6711664.859 6108467.709 6053765.532 722454.9209 469900.0074 627674.7048 445095.1844 390066.5614 414202.1191 771213.2822 920437.4207 1857224.031 2781518.03 4360035.101 4639297.844 4980211.239 5022711.161 4847540.36 4007782.772 4587551.913 4874583.005 5411789.389 5394007.704 5204581.189 4907854.67 5168672.579 5023965.28 5049071.736 4414211.254 4427382.666 6974150.295 6364680.776 6724830.392 5805040.854 6720710.414 7075555.54 7372869.059 7291258.539 7266897.454 6352921.155 6006606.099 7261239.783 7385928.816 7059938.723 7062571.464 7017131.637 6674034.686 5866599.472 2083013.713 1301310.263 1372243.129 764838.5042 429.26_218.1 C19798 44-Diapolycopenedial M_[+1] Unique NA 429.26 218.1 2 429.2679_221.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88312.93887 0 0 272396.2794 0 0 273482.9782 0 0 0 0 0 10154.4865 0 0 0 0 199494.2924 313575.791 131314.6436 0 0 163695.4132 0 0 0 0 0 0 0 0 0 0 0 198424.0203 176921.6461 0 0 171725.4907 185872.2238 0 213112.7786 206176.6828 0 135674.691 177021.2907 175691.4502 194604.5175 153801.6038 0 126769.8875 159660.0845 150610.6925 198918.8181 122730.8553 142358.6651 160973.7327 0 149274.0015 162401.8684 253920.1555 162205.5893 138389.6954 238750.5082 183302.223 157585.8157 178630.5512 163601.4443 154108.8414 131678.6305 0 0 0 0 0 0 0 0 0 0 0 0 374079.5984 82365.08023 0 378915.0558 15384.38895 43322.58747 0 338699.6797 284127.3909 0 0 198495.8356 276988.823 29659.24542 0 328346.9165 0 205467.686 0 153969.5759 0 495115.8195 109448.8518 298903.051 388049.6745 0 193775.6476 292187.4635 110836.6444 0 222205.858 284727.5086 267743.4935 49698.55327 134986.2538 219298.0712 99415.19621 0 0 0 0 0 0 0 0 0 0 0 163624.71 333383.6221 197045.0722 0 162717.5319 126066.3063 0 88925.18406 0 0 0 0 0 110998.1484 87156.85141 169936.7746 223571.0847 177548.0711 0 0 266882.4504 286937.5314 384469.2422 274566.362 116723.1552 315028.6905 317590.3353 293102.6611 335669.8065 343348.6044 276672.2018 293982.566 161368.5262 255058.7926 0 0 0 0 429.2679_221.5 - - - - - 429.2679 221.5 4 429.2837_204.1 972792.3651 913495.6528 1239046.777 1367126.014 1131705.492 1261790.337 1621563.361 1539115.312 1356955.252 1410657.728 1387090.536 623936.988 1674868.832 1307418.832 1468431.817 1381414.167 1360797.394 1415039.79 1464900.701 1597774.777 1293877.756 1547511.091 1518221.367 1667547.699 1200563.224 1319294.562 1534844.235 1431319.895 1679595.004 1647200.79 1564888.731 1528385.396 1752347.005 1448796.401 1387718.743 1817210.64 1861363.444 1482159.085 1028339.454 959836.0261 922894.1391 949791.6367 671939.8212 693618.9296 745445.2475 729149.5625 722604.1675 674931.2104 765856.0161 964533.6004 1019190.274 794185.2261 420748.9572 625235.9503 1335505.77 1401092.408 1285267.753 1398310.659 1226062.896 1655304.107 1452238.485 1320906.214 1374342.66 1477102.894 907085.5833 1471800.506 1380437.973 1632038.57 1492701.66 1379695.762 1409792.655 1352492.326 983026.8515 925483.9164 1128232.231 1304125.942 1320224.312 1541944.579 1308141.282 1488831.609 1540432.059 1648095.82 1156683.65 1411059.142 1127324.17 1563433.059 1313632.821 1287697.243 1275813.644 1228735.678 1392496.33 1758754.467 840218.0665 854583.2404 1148083.803 1096685.182 722740.3993 729354.0129 760855.8352 781492.724 529039.947 552661.1196 1117625.069 1339578.34 1831472.039 1388158.576 1450426.853 1498309.497 1464342.178 1415226.785 1523662.687 1273415.384 1144275.856 1226550.167 1071060.169 1481802.756 1482206.327 1151662.903 1358511.543 1338645.909 1024862.323 1010557.279 1256461.001 1377906.869 1698010.966 979538.986 1588367.5 1159484.371 1310548.311 1491060.332 1189186.809 1269698.881 1377747.581 1454665.921 1194316.125 1447328.612 1509490.488 1391040.865 1274682.76 1184643.016 970693.166 733396.0175 1700788.743 744886.1395 1131318.147 1302398.359 1600600.746 1590768.373 1156024.696 1104647.145 1140406.745 1451467.674 1214821.539 1698474.09 1380010.701 1476724.176 1701940.949 1837067.85 1524268.137 1690370.301 1209706.685 1480594.49 1650827.098 1723161.368 1466506.71 1329248.789 1546005.754 1584065.202 1494166.601 953591.1573 1020664.698 790665.1187 780889.3625 707332.4847 1011676.47 1026535.967 1094743.365 1041852.984 1214871.014 1159768.006 943373.6917 1082971.755 985241.2262 1134027.969 1112883.039 787877.6561 780458.8743 1340395.069 1088759.374 898719.2046 541088.0139 429.2837_204.1 C08094 Rimantadine hydrochloride 2M-H Unique NA 429.2837 204.1 4 429.2989_179.7 5944392.538 8331120.317 6137402.766 6229543.327 1207210.931 1187638.264 550431.3126 621768.8515 1740702.655 441296.2486 778664.5109 1468017.574 1088816.412 596076.6195 744475.0274 558278.2614 1189845.461 744557.2176 1134786.87 862890.094 416713.5851 1252671.032 839835.4475 1163265.518 1050045.654 1055697.345 990943.9127 786867.4324 630839.2135 638722.2594 1192715.178 637464.1375 1391838.862 3223337.814 1746078.897 1425686.812 909523.6277 810388.0089 841813.5672 1105965.299 813548.4467 1006094.411 741894.9195 1486077.219 949999.8334 967139.0024 5796299.844 5613208.815 8204136.082 7052998.762 7174328.973 7105545.89 1337227.577 1340360.316 521219.7292 732633.3235 2271903.915 1135327.958 764111.6682 929018.9892 953791.3208 1312467.221 1297803.623 773854.2569 650986.8885 767385.9299 936214.1638 1861958.949 816080.0037 1147253.266 1183793.78 456475.1325 1209939.974 1176880.2 1180746.681 1447612.254 990377.9203 1454828.838 559637.0557 542267.1029 1559410.709 1102536.715 629643.768 670011.5718 1324508.651 943973.6161 1261585.709 1548615.044 763553.1967 680823.9292 755910.2287 866438.9686 1226189.355 1239887.693 7332099.906 7082928.7 7077990.636 6713303.099 6292687.815 6080607.689 958842.8432 903380.1965 1120986.129 4579395.605 2245530.3 523794.0571 1160045.334 471452.9607 458475.4275 4169089.487 663507.1212 1298723.332 129790.3461 421511.0898 1121313.544 131532.6458 57615.28949 126342.2194 1068588.856 1424773.01 752366.9189 705449.7573 460242.0422 2188937.422 3090969.888 438851.9182 256470.9585 1813860.468 5139813.248 1222598.755 438055.3905 2436783.74 1592736.398 286051.9031 550556.5511 300375.149 321725.0274 2441096.309 1678991.55 157704.8709 757184.2349 808547.6983 5979395.423 5971800.74 6905950.882 6539444.469 5761998.922 5761796.226 997075.8782 983833.8159 836567.8721 281311.9432 1908748.966 377623.1072 768799.9167 560241.692 699508.0463 1118796.974 3746082.458 449810.5443 618107.413 645892.8401 1127304.749 1330691.172 398620.9454 1044985.398 482775.4831 893603.5349 879024.5136 750272.0155 1421039.986 1845229.598 1391747.348 756084.0291 2208482.209 502428.3315 427682.2979 1209414.016 3173727.78 573402.4831 476029.9754 879273.4668 795578.6091 1063867.295 957219.9145 845158.5247 918002.2346 5803363.061 5897162.206 7102043.393 7742325.357 429.2989_179.7 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 429.2989 179.7 2;2;2;2;2;2;2 429.3019_299.2 0 0 0 181839.199 146065.674 203134.1729 174500.4115 182768.3663 173929.6039 247750.5458 220211.1241 315144.9417 215181.2473 210055.0686 217073.4334 203017.4433 195965.8105 303096.7 202095.8634 309894.446 213558.1227 227583.7631 160255.3195 207013.6798 209325.5088 316881.8776 287781.7816 222870.2235 250008.0955 174229.5989 231007.4412 256812.2617 272257.3336 200479.159 306919.5932 263461.1775 293408.1464 384043.9816 422947.0262 467170.0205 242648.8803 338193.1936 309518.5768 309921.2938 452608.0077 373203.3073 330273.0928 183981.7701 191689.423 376127.4622 182219.5735 140017.4954 217416.6497 192841.3394 247290.4084 439940.0585 318301.5817 366942.7231 318798.2903 380228.8364 334972.5721 430999.3048 323275.3885 226766.7342 184060.5541 207428.708 201283.3681 161614.5708 365000.9221 236287.5413 272012.9165 237243.9909 219667.6333 295617.6623 157215.4404 164178.7698 194818.7636 255013.9237 253639.4055 304241.1678 200670.3801 253613.1922 285720.459 156240.171 346109.8664 146687.1014 219986.8979 256076.5708 256554.4595 293197.9725 296328.1101 208699.0451 371483.0021 347179.2348 148219.5715 209843.6928 167616.7457 361517.204 189047.257 403582.3356 187406.0632 192250.7261 194095.7062 214111.1576 227794.4357 326025.1548 265232.7091 242518.7115 226480.8576 228317.2709 208977.819 305187.2894 230220.9207 226907.6407 222114.6383 236014.1635 230846.8173 265969.7147 225939.3311 267954.6194 279946.0817 283556.085 255420.4625 202155.7798 0 233917.371 267945.793 236509.7407 565599.2124 171677.1338 263542.1912 213849.6102 262414.487 499953.7966 228337.7794 263184.4619 226495.1356 300185.5682 238447.3982 204615.3639 294486.5604 346003.743 230923.9187 304071.5268 290514.4145 197940.7202 216201.0237 216618.0417 153706.0137 163536.9806 650525.2587 195967.5847 222264.4066 272325.3872 209212.6724 273570.3301 221273.9277 349534.0923 358376.5358 220270.4935 248532.3843 194575.2432 594534.6049 274203.4348 227199.2009 190894.4362 255982.242 286405.7332 292186.2967 276699.4317 284542.3521 244400.093 316829.4687 245041.5087 253639.5103 274195.6127 272118.5893 288179.6485 271108.7996 293744.3698 302667.4792 230553.9224 240366.3117 318166.444 197549.3686 234618.7478 297055.0917 204807.0949 244276.1609 234980.7664 0 429.3019_299.2 - - - - - 429.3019 299.2 4 429.7735_297.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197028.4272 245450.4827 0 0 0 233602.6801 0 0 0 0 0 0 0 0 342602.6808 0 0 0 0 251484.2214 0 0 220850.1421 0 0 0 0 0 0 0 0 0 0 0 0 0 183578.5566 255292.4909 0 276166.2056 321532.9758 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148118.9204 261412.0643 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211520.5522 225678.587 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357549.6845 223826.6758 0 0 0 0 48352.35506 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 394647.7159 403663.2157 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385304.098 460380.3716 0 0 0 0 429.7735_297.4 - - - - - 429.7735 297.4 4 429.8052_31.8 3790019.388 1252825.965 1166861.375 2085784.033 2457952.771 2145522.409 2733521.294 3485980.647 2057088.033 3239016.744 3673979.611 1544136.119 4764742.894 3485376.782 4196892.632 3484862.413 3413262.467 3701776.565 3425839.066 4219257.625 4687323.797 3471731.878 3105982.701 2767943.493 1966246.361 2685058.208 3026058.962 3750960.018 3710763.26 3401431.357 2968889.289 3939647.634 2818316.463 2147751.654 3653456.36 3410127.581 4418693.287 2404210.026 4684876.306 2480053.986 3546130.079 3973731.003 3319047.88 2463835.982 1974117.647 1257835.251 2281740.326 6956339.845 3151403.223 937725.6827 654250.8095 3445217.873 4310594.587 4011436.995 3737288.719 6166845.827 2952910.381 2877194.14 3115737.473 6129710.022 3943455.655 4742422.03 1220620.76 3678385 2690214.412 2998607.979 4375264.911 2941961.671 5726180.647 1864759.285 3849553.757 3843138.057 4411291.609 3656799.586 4346075.041 4819291.278 2659834.534 3979986.579 1651036.497 3281033.324 5624421.554 5573205.7 1861636.1 1779928.422 3694877.677 3738956.613 4053097.029 2952203.901 2796677.412 3662248.227 2425487.746 3810882.699 1600854.18 2153497.165 780073.7969 1989760.712 1037394.499 2226870.271 3037791.297 810855.0791 4342184.889 3328280.628 3705359.191 4144264.284 2125248.203 2572670.004 2914561.611 4641375.986 4227950.231 1100513.503 3509405.458 5622366.908 3313235.319 3286855.299 4063820.053 3366877.503 3877394.611 4027793.763 5076348.684 3682077.289 3833860.161 3643343.895 3589489.012 3371030.014 4531797.439 3571204.011 3659326.291 1928780.083 1328820.683 2863531.137 3575927.875 3848970.527 1680006.983 3722171.145 3446014.532 1905720.655 5779481.74 3716410.08 1576844.788 2400916.047 3910748.517 1971000.588 1594072.364 1645509.359 2152786.436 1945193.67 5902922.553 3622179.663 4433468.752 3351549.739 2766115.18 5625827.232 3164512.174 2577654.259 3626351.792 2689530.907 5168438.576 4017698.836 2192795.656 1744744.073 3205380.829 3774128.026 2305879.813 2731529.106 1135236.912 1975568.825 2080750.403 2915663.887 3354124.53 3135319.564 2976066.999 3668746.348 2930737.781 4002602.667 3222790.239 2712773.539 1570595.439 1500615.98 3174300.91 2698510.797 4023496.724 4085037.061 3856305.094 4045832.571 4818726.786 1269829.25 5061480.3 3031832.109 2598318.644 2506060.948 2796516.452 429.8052_31.8 - - - - - 429.8052 31.8 4 429.8353_140.5 369988.7865 236969.1358 0 0 0 0 295957.6116 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 109225.4646 0 0 0 0 0 0 320383.4349 0 0 0 0 0 448876.6717 209490.884 797261.6674 518773.8612 0 0 344263.4128 0 0 479850.6092 352482.9944 0 0 0 370021.2685 0 0 0 0 0 230679.4212 0 542169.6412 0 237596.087 0 0 0 0 440076.0525 367222.8624 95618.76706 67198.37516 239272.7373 103155.3739 126959.7379 78379.56604 649314.675 335082.9789 233443.3736 170384.5592 0 511662.583 415459.4533 399362.0849 0 480000.2487 407099.2755 313518.4193 298847.6746 156710.7678 492788.8428 0 384576.9812 171821.7685 478052.6757 180795.2158 369675.6097 778376.83 113307.2911 133046.9664 207831.4786 360737.5633 591526.0907 234070.8728 377297.5736 75496.99143 325464.679 0 44595.60409 0 375351.9095 329043.2988 498719.023 0 288145.4807 295513.7378 592575.9719 735340.725 198501.2452 285141.6058 189842.5887 97021.19513 96792.0657 106421.6531 492862.4388 591369.3349 310664.2482 584981.6983 451066.7694 629189.2241 552008.5886 439825.2795 405597.6478 377504.8413 401669.5388 381958.8714 417499.461 281669.0716 207004.5541 125880.4319 253104.0124 0 129590.4834 357321.4598 551758.5454 359965.5212 484955.9355 275697.2511 465700.9127 193327.5259 103269.5087 610483.6506 280611.0779 432071.4779 313333.5292 348112.3019 375152.0357 517634.8676 621318.0898 299168.7168 591915.5548 590745.6107 682413.3776 161157.1382 54721.13345 104063.9266 166266.2632 429.8353_140.5 - - - - - 429.8353 140.5 4 430.0945_74.3 0 897207.1032 538434.3947 1246249.291 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 0 0 1539662.763 1873525.843 1119766.461 1047323.838 977043.4853 898908.1159 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1326328.284 1141442.718 1035978.551 603726.9296 2188473.275 2200635.259 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 1688528.842 1030094.549 1077765.85 459474.1691 2330562.5 2072336.944 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 2575730.021 2507994.131 1054576.825 0 430.0945_74.3 C10404;C13526;C13940 Sennoside A;Sennoside B;Sennoside;Sennoside AB M-2H;M-2H;M-2H Multiple InChIKey=IPQVTOJGNYVQEO-KGFNBKMBSA-N;InChIKey=IPQVTOJGNYVQEO-AIFLABODSA-N;NA 430.0945 74.3 4;4;4 430.1989_252.7 0 0 0 0 0 759743.4965 191577.9096 0 0 0 0 0 0 0 1437407.508 0 0 359262.1251 737465.6857 0 0 0 0 736410.5557 1053042.367 0 0 358273.2688 0 0 0 0 0 0 0 333215.3367 0 0 0 0 0 198418.7256 0 0 323040.3061 462371.7453 0 0 0 0 0 0 0 0 0 545869.5043 1706959.883 1036106.353 0 0 0 500592.8551 903998.9261 1610078.603 572149.4585 431402.0833 436302.7617 930026.4996 161979.5454 0 138120.4289 0 659452.641 586292.6776 868704.0687 308949.0767 0 653277.8777 0 197871.4755 635292.2283 109924.5889 0 0 478628.1168 0 535370.3891 683643.8876 305044.5981 436364.81 364275.847 557864.4418 451268.2167 435912.1996 0 0 0 0 0 0 340562.4189 0 843813.3448 268968.1646 1459377.383 664169.294 451947.2683 427899.7999 0 262553.1108 364777.9257 437246.8961 559294.6145 799510.3707 1235112.952 577581.9212 0 0 579439.5038 328120.1738 698878.2223 657728.876 362958.0373 349107.0169 310528.2717 608331.9053 0 461897.1188 368232.4022 761846.5016 0 368611.4576 342316.4306 486014.5151 433727.5997 496583.8533 554426.0784 488053.3467 311177.5272 384223.1831 674764.525 603075.8591 0 0 0 0 0 0 0 0 0 0 481529.6903 0 0 0 822253.1179 485239.2061 732436.1425 0 1389245.517 0 353383.4328 997632.9856 0 674890.8362 0 1000132.283 700546.9746 99583.07402 291450.2302 588210.8668 724789.8458 948278.5433 310934.8123 0 0 1175078.111 626219.1212 0 504667.9033 1011272.007 860171.0251 804367.4649 295702.4504 1390567.816 1329914.067 0 0 0 0 430.1989_252.7 C17485 Ignavine M-H2O-H Unique NA 430.1989 252.7 4 430.2633_223.8 0 0 0 0 0 0 0 0 799815.6461 0 622989.0459 0 635421.7074 0 528896.6741 365055.135 0 392397.9978 742161.4608 518440.5387 0 349800.831 361831.8864 611774.661 618569.2373 678957.5865 428069.6764 603403.0236 377029.9105 488125.5458 654909.5457 689011.504 611821.7649 649598.4346 303125.2055 709383.6099 665266.8854 518389.1527 845347.9329 510382.723 723154.4488 643950.8674 723011.302 473963.5004 556455.1746 625193.7504 0 0 0 0 0 0 0 0 0 465059.5213 316842.626 50268.82571 257151.6854 298331.6409 398530.8039 393442.58 635316.5001 492962.3927 646829.2731 586428.0378 419537.8179 427492.4523 433902.2433 666039.6034 630950.9488 456064.2004 174067.1976 276653.3698 633746.9011 816787.2807 854826.61 547655.0864 753859.0719 516905.7994 678459.7636 730907.3166 833136.9132 722123.8464 695676.7935 945746.2389 722340.9337 680365.4672 676495.5035 732556.8952 595167.7098 866749.7544 735285.7218 765709.8538 0 0 0 0 0 0 0 0 426575.2346 191491.5546 386952.0513 474998.3483 554420.1764 658219.2581 703044.6473 632391.319 636535.5681 516695.3345 637789.1264 534410.5421 421383.709 573988.258 609262.7414 572015.7651 712983.3994 617949.4609 442972.4972 312981.1267 610732.0411 611368.585 723315.7956 677318.0182 592078.8008 767776.8351 808551.0461 497334.145 723435.4146 645792.0037 519931.7608 684075.2711 764086.0397 707907.2207 588944.5999 686361.4587 748111.4105 574290.6621 742020.6064 676946.9552 1435053.115 0 0 0 0 0 0 0 200715.393 154204.1076 249177.6381 453412.0295 546869.5716 576069.1474 351630.4407 426002.6734 445888.5955 545690.2584 553139.1395 564966.4611 445857.611 373471.5961 0 488320.1269 553573.1609 407709.9044 455705.6002 893100.2025 743173.5746 853127.4927 491611.6145 777189.8861 896895.2783 896381.2431 939159.1844 883152.3741 783278.5326 867062.9524 836588.3793 914195.5913 872221.5869 895698.3953 785743.7649 799053.8348 787807.0287 0 0 0 0 430.2633_223.8 C19798 44-Diapolycopenedial M_[+2] Unique NA 430.2633 223.8 2 430.2869_207.7 0 0 0 0 225146.9777 201741.2626 331088.1513 244822.7747 259444.2069 316490.8697 314401.2722 323912.7549 364757.4662 210052.1181 270216.885 236984.1967 238004.6532 240599.8788 271102.7885 323789.7021 185420.8585 376779.456 309946.8376 418855.462 229331.5395 273104.2173 289094.5639 263079.0562 278221.4502 339037.8986 344359.4528 243049.4345 548764.3301 236213.2958 289227.9669 556797.6459 478639.1869 485167.8852 182782.6986 236855.0104 315610.7163 227521.015 0 30351.91048 83649.67969 130198.9039 0 157436.6977 0 481356.6686 0 226233.3809 168290.3803 179461.531 260809.0234 202851.8899 242129.3808 139250.155 261479.9243 303589.5536 244617.3395 233535.9748 235596.0644 226389.3979 0 0 213519.2414 247544.8061 393830.2928 192938.2973 195875.463 0 239721.2319 180137.6971 257007.2518 216665.9078 184909.9333 480740.0827 0 0 640050.3574 223423.412 0 238766.5629 221163.2437 0 204153.7867 217915.9837 0 0 336071.5752 233034.3925 154447.5422 196608.4382 0 0 0 0 94702.60843 625583.0379 142139.0943 181608.7789 184022.5709 219828.8217 262829.9469 231063.6141 348688.3999 304643.1344 0 244463.2361 395151.0345 193454.1734 0 204130.231 194560.1967 195192.2611 286805.6479 0 208635.1653 197082.7309 233807.7465 221503.5956 216166.6399 211655.6246 334537.7768 164800.2302 0 204388.8516 170898.3817 253134.537 0 199087.3087 0 278064.5944 225340.8738 0 0 203262.618 216788.152 0 0 174290.6752 689900.5077 0 0 0 0 0 205963.538 180442.9597 312657.91 242192.7975 0 0 0 0 290754.0441 214420.5019 196242.2442 0 224434.2043 0 0 0 0 183657.4635 0 212812.1195 0 0 0 0 184724.8947 0 0 0 0 158348.255 0 0 0 0 0 335909.6768 0 150053.1875 0 0 0 0 0 430.2869_207.7 - - - - - 430.2869 207.7 4 430.2941_151.3 167542.8366 309977.7466 89399.46686 119688.391 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 87102.33985 81656.12351 100756.111 126053.0572 117404.9466 141747.3167 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 125893.645 135898.0658 100493.5359 159241.5961 124853.0768 128661.845 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 139075.6099 148555.1239 135788.117 44801.60103 71669.8476 104058.3547 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152143.3101 203478.7547 155275.2086 273380.5432 430.2941_151.3 - - - - - 430.2941 151.3 4 430.2942_64.1 290917.6717 421011.3698 359967.5148 353259.0428 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331416.5225 321429.5586 485235.7775 299012.4064 449203.1671 437902.4338 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349396.2763 383412.7264 278528.1542 354889.0318 372628.4359 380348.2397 0 0 0 197726.0413 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160482.9976 0 0 0 0 190558.4223 0 0 0 0 0 0 0 0 0 0 0 0 353443.1973 335736.4421 336721.5985 387405.5118 372890.0126 377410.1208 0 0 0 0 0 0 0 0 0 0 192929.9468 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171615.1764 0 0 0 0 0 0 0 0 0 0 0 0 323186.4611 356946.295 377180.2803 381842.569 430.2942_64.1 C05464;C05466 Glycodeoxycholate;Glycodeoxycholic acid;3alpha12alpha-Dihydroxy-5beta-cholan-24-oylglycine;Glycochenodeoxycholate;Glycochenodeoxycholic acid;Chenodeoxyglycocholate M-H2O-H;M-H2O-H Multiple NA;InChIKey=GHCZAUBVMUEKKP-AHBZRTSYSA-N 430.2942 64.1 2;2 430.3021_180.3 1740556.242 2487073.485 1810934.875 1823913.86 503374.6308 389043.5924 140883.7195 307369.3585 532119.4967 124777.762 243992.6684 458581.7379 320179.3672 205798.1885 252668.9314 174531.0082 379415.796 231648.5117 342446.2136 272371.2548 142985.6482 376665.4422 263370.0711 347662.5093 335214.106 337804.4073 309600.8872 227778.3568 158265.5647 179101.9949 392418.0094 204308.7086 431677.0511 974560.7487 513571.8176 402848.0514 241562.9862 254029.8027 252123.0531 316894.183 241393.0189 311822.0762 210279.0925 455172.7609 292338.1607 269346.9704 1769452.662 1631042.359 2423010.269 2027605.507 2059643.92 1994368.146 450093.6177 357185.633 215994.8662 232067.0839 646787.4451 336197.588 218938.684 295044.5164 309405.2873 345691.7691 377843.7518 203421.0153 166477.916 242704.5056 227786.6699 594563.16 239567.8715 317142.7376 352596.8567 0 320592.9453 344114.3772 361238.5489 409984.2339 274739.3251 423557.5668 120280.1734 0 494039.5605 305076.7142 194729.1873 185941.4004 386947.6281 312419.547 356201.605 435763.7548 206229.7001 0 216554.8061 238720.9533 345098.4052 351338.2497 2162120.481 2088569.959 2040893.119 1941929.041 1878629.147 1689902.935 227040.4106 296995.6024 326737.2874 1318831.292 641029.6186 140113.5728 372833.383 117893.5187 105256.0774 1190116.298 178029.2859 353623.2521 31824.54079 112550.6401 276935.6606 42399.30565 1221.818608 0 282114.169 390609.511 203279.1741 183963.5582 120437.8676 585114.5222 872363.7203 115285.6246 45151.23548 593927.391 1497888.471 323937.4868 0 689078.2458 400761.4886 60674.05152 133949.267 204414.9383 156473.4907 700337.1804 492053.0329 0 187419.145 211490.9056 1759052.797 1716670.705 2015127.155 1725375.992 1451711.868 1472676.539 181863.8992 259401.1895 270806.7584 0 429907.5859 0 138222.4757 0 183023.164 232864.0661 960659.0962 0 98929.38643 0 243736.7723 0 0 243976.8567 0 157334.131 148825.165 126853.6989 308404.9141 450461.3066 295010.386 124634.477 537131.4706 0 0 247967.8705 811953.9241 0 0 146359.9345 140335.9981 217992.5511 0 159770.8319 137143.9666 1546195.065 1534381.041 1824890.049 2079735.608 430.3021_180.3 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_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0];M_[-0] Multiple NA;NA;NA;NA;NA;InChIKey=SATGKQGFUDXGAX-KFNQEEOWSA-N;NA 430.3021 180.3 2;2;2;2;2;2;2 430.698_37.8 1351234.72 0 0 0 0 0 0 0 537454.7912 0 0 0 0 0 0 0 268892.8077 0 0 509212.3263 0 0 0 0 0 1718718.084 0 0 0 0 0 0 0 0 0 0 0 0 486349.5897 0 1090107.7 520282.5471 239004.6224 0 699776.5131 0 0 0 0 0 0 0 0 0 0 364189.973 0 0 0 0 0 0 677349.6978 0 0 0 0 0 0 564798.1221 0 679666.6933 0 0 441886.517 0 0 0 549369.7712 577379.383 0 454615.0055 0 0 477346.6709 0 1031985.169 1439867.235 0 0 551456.0285 0 0 0 0 0 0 0 0 0 0 0 798521.7957 877905.7751 0 697537.5565 0 0 0 0 1309821.192 0 773150.6007 0 0 0 0 0 0 0 0 0 0 648259.3805 0 1197696.59 628195.7791 0 0 822566.9135 0 0 0 0 861685.1882 0 475769.3417 524694.9675 1130145.117 0 0 0 0 0 0 0 0 0 0 0 630129.0609 0 629901.249 0 0 0 661928.8894 0 0 0 0 0 230751.4951 844571.1103 0 0 0 0 0 0 0 0 0 698951.6471 0 0 0 0 0 0 0 0 0 757957.3869 0 0 708000.1079 0 0 0 1361111.704 430.698_37.8 - - - - - 430.698 37.8 4 430.7242_55.1 0 0 0 0 1434421.463 1015446.234 0 325541.224 267102.7507 0 0 0 964884.934 0 0 151082.6319 414728.7417 0 495380.1395 737117.6927 1016319.422 1630897.214 0 1062301.806 987304.0612 0 745401.6303 879512.7327 465608.6544 1198319.791 0 1070683.486 958362.465 0 0 0 0 0 0 0 0 945550.2456 586805.5643 1100495.309 516613.812 779363.8846 0 0 0 0 0 0 426367.2957 0 292386.4539 410664.5771 1409330.769 402942.8639 245366.2202 393368.0736 0 0 682662.4026 1083584.315 1776680.287 1206254.072 0 0 1140300.148 684303.6162 0 443219.2666 0 0 421585.0462 1306059.146 0 409186.9032 613164.7459 248861.1819 0 479723.7416 0 1216933.594 498155.8504 0 179425.9433 465170.2752 214960.5899 351970.8312 394573.9272 873654.6122 0 0 0 0 0 0 0 0 398435.1259 331965.2343 400021.1822 409058.4393 571320.6516 406374.989 342120.0967 406006.0969 0 0 558548.961 0 366762.8064 0 0 311619.279 0 0 0 1063854.16 0 0 0 447672.188 0 1324432.4 326638.9057 1126435.264 0 0 0 0 739755.2189 0 333524.1926 1059198.844 448403.3848 401203.0142 502286.9301 362618.4595 0 0 0 0 3420524.814 0 0 0 535208.0427 0 349165.0153 414750.3035 248844.9754 0 330889.8888 1229594.067 639072.652 0 0 924905.1498 0 0 0 537962.3375 0 0 305172.3839 0 0 0 0 0 0 0 0 0 0 0 163995.4493 1129943.985 0 0 862634.9572 0 0 0 0 0 0 0 0 430.7242_55.1 - - - - - 430.7242 55.1 4 430.7666_31 1748703.272 0 0 296276.8521 0 0 1560845.22 1479663.314 1454374.86 0 0 1691110.393 764161.2119 975034.8019 1170042.924 1456486.927 1519225.16 1511975.228 1589241.144 1331804.359 1438659.006 1001612.536 1257745.062 1066854.436 0 0 1408031.36 1438429.86 1124974.439 0 1490174.788 1486992.6 1426737.704 1182385.071 888873.7388 2281101.435 1180135.694 0 1544785.023 1231017.892 2481020.594 3722780.814 0 0 0 0 0 0 0 0 0 0 2201381.963 1807843.636 968505.8138 2777618.58 1171833.728 1587769.201 1832673.101 1712465.834 1828977.95 1275042.605 0 1088416.596 1457303.602 1367657.429 1717415.906 1290549.076 2274260.416 1159019.041 2619242.218 1728385.549 1266242.336 814558.0648 2083093.465 934371.7062 2063231.159 2080245.687 1086574.083 1501747.301 2146015.451 1659407.921 1058801.913 1065378.067 2059977.097 1105448.527 2160178.403 1186981.063 2564337.046 1393216.559 1357118.117 1344015.171 1244185.341 1322230.613 0 0 0 378471.4389 0 0 1436928.697 1466900.249 1022278.06 1591771.727 975651.0209 927223.4336 1283114.069 1608252.881 1670301.531 3573108.972 1880146.398 1523126.485 2563557.619 1367340.36 1169374.572 1590316.462 1229571.22 1642572.625 1405051.998 1081867.079 1557372.433 1086377.419 1369964.508 1091505.205 1085932.275 1061770.612 1452298.177 1467245.193 3451455.224 877718.6999 1404308.625 1772188.354 1253774.859 1519576.167 1980731.302 2366875.639 1592075.711 1455989.993 2953120.085 2333599.021 0 1342532.139 195001.0908 0 0 1185742.82 516200.9585 0 1397559.519 1326707.62 2739944.638 1702504.189 1360442.828 1148456.324 1162945.84 1037063.771 1810861.136 3006731.616 1084614.381 983092.5926 0 2137377.356 1598955.879 4749667.978 0 1503113.227 1108920.574 1281920.323 1082385.207 1069639.126 0 0 1346732.35 0 634510.0325 0 0 1019179.425 0 1072281.845 1893928.691 1667969.979 1287385.665 2458863.134 1876959.181 1073131.569 0 667254.6121 1497132.549 859993.1037 1762581.861 430.7666_31 - - - - - 430.7666 31 4 430.7721_28.6 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 438055.4663 588455.4757 0 428298.5203 393060.6281 569860.2466 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204387.2371 0 0 0 0 0 0 0 0 0 0 0 0 0 273343.9315 0 0 0 0 0 0 1358479.761 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 1244719.632 0 0 0 0 0 0 0 0 0 786164.3762 0 622083.0811 0 0 0 0 0 0 755987.822 0 0 0 0 0 0 0 939691.982 561635.5535 0 0 0 0 0 0 0 0 0 0 0 0 0 430.7721_28.6 - - - - - 430.7721 28.6 4 430.7762_26.5 8525602.677 12613811.6 14673305.15 15198637.37 5336998.092 4569756.209 9734058.859 7150278.883 6453017.879 6322900.362 6602078.027 8030507.226 6346438.967 4470689.475 7825919.593 6066401.325 6153214.598 5214722.919 5682577.526 5655061.81 9120702.96 7468039.439 7053261.625 8610792.764 6044262.473 6099075.614 5254180.576 5072182.518 8554647.383 7589876.426 8486380.67 7187236.016 4507988.027 6288622.819 8997996.031 6082142.594 4449594.489 6541771.002 9750771.982 7100922.012 11250875.97 6326790.993 6178496.946 6954570.066 6038012.131 6216597.286 15218277.31 15507812.31 15001619.46 12497119.37 15874664.69 14667429.04 6534539.468 5858585.07 6957275.982 6264055.715 6524907.772 6690811.667 6712579.025 4746588.995 5616015.938 7886099.083 5846830.042 7543873.295 8421613.197 8716148.431 6688052.235 8178526.711 9191279.5 8162298.758 10234784.97 7572136.777 7585837.337 6765791.012 8075362.514 5475938.315 10937258.55 5575409.789 5035620.769 7015634.866 5399531.434 6773743.877 6000042.731 10445234.54 6892864.513 6692450.702 7147386.051 6875932.42 8607644.774 6151112.831 6767489.42 4464195.2 5153482.683 7232889.944 16739626.08 14493365.27 12804231.88 12137035.96 15581434.42 15550003.69 6431648.124 8284695.685 5373458.084 7047426.664 4674136.485 7646866.147 8625454.987 7362145.832 7515253.115 3930006.046 6596170.365 7785955.584 6595480.383 6552317.317 10647871.19 8362940.725 11177490.23 7696743.563 10605099.24 6162481.006 7332293.77 8590008.349 7490141.334 6142440.776 4604761.039 4032060.267 6304787.275 8223837.734 5520956.245 3980867.025 8890698.43 4776141.445 8136708.883 6549925.688 5498781.268 8916083.295 5732224.698 7683076.823 7468694.028 6918832.098 6280307.288 6039327.282 15265304.21 15672930.29 11912293.51 12690857.58 16628996.55 17018543.24 7559344.785 7501958.737 6380057.857 5166396.781 7306769.557 7014601.997 7318331.995 8037904.578 7295315.679 5633281.53 6889649.289 8031573.941 5859895.369 8275917.464 4608035.194 5500619.304 5567834.16 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268113.4654 209469.3254 245545.4813 303948.4591 207893.6555 232151.3205 265195.5581 328997.6307 443436.4099 492938.0312 438704.3758 358865.7938 430.8702_59 - - - - - 430.8702 59 4 430.9261_28.1 0 0 0 0 3436385.851 3531273.501 1598747.101 2387065.852 4025008.444 2155612.65 1592394.284 1520164.618 4071537.472 1259699.874 731469.0553 2810807.175 6775125.608 1328676.806 734086.73 1273806.047 1104369.689 3714307.317 1447185.034 1540348.687 2987613.408 3138398.509 3497071.442 920072.4235 1654926.142 1848115.35 1589200.091 1665965.949 2221304.243 2174054.196 1928297.708 2632643.753 2921415.324 2046491 1543141.614 1710677.24 3618973.569 2314633.886 2260776.48 2184821.676 4241816.747 3988408.053 0 0 0 0 0 0 1473559.751 2539809.509 1961971.023 2399134.159 3600451.613 1563874.286 3249900.185 2833278.411 2864403.774 3776101.845 1873372.577 1128313.871 1140479.413 1098628.03 1225541.969 2537923.992 1052291.769 1045505.588 2940415.909 1118306.676 2324693.288 4942891.659 1938590.172 4637747.749 3626940.11 7281658.173 1585143.818 2967188.76 926736.6852 3966806.94 1556588.851 1835228.07 990189.9175 1934280.952 6130657.308 1012111.003 2557049.192 1338536.281 1530374.741 1462368.424 1850467.31 1849010.348 0 0 0 0 0 0 1636531.003 787970.5778 3406573.219 876516.0189 3812243.438 3230320.937 2645375.385 597575.695 1316435.724 3125607.983 1506622.609 959274.0199 4847915.462 1067068.552 2576586.6 2049923.578 1015535.414 1062159.36 3768992.457 1565551.789 1352759.526 825703.1638 5235877.852 1272533.058 515274.9118 2606214.19 1417499.431 2399423.029 4629208.003 999585.9691 8533927.276 2550301.137 4457516.57 4165388.36 1559305.243 2748566.586 1822140.674 2374228.532 1236744.827 4647355.428 1889074.155 1744923.725 0 0 0 0 0 0 765268.3835 2033413.021 1416323.883 1774981.285 2867383.494 646810.8101 1338070.753 3688088.146 1644097.553 2293547.347 949309.8501 5915574.668 1921454.665 3961734.495 2350578.707 2407398.588 2090961.443 1938289.568 960624.7941 1019353.881 666361.7651 4369395.424 977302.0436 3979364.264 3020285.945 1825548.847 1645019.166 925351.3661 1693977.898 4950836.447 2358401.311 2489231.219 7828663.472 4515972.634 2258870.155 2399137.054 2393725.438 1679525.509 1836602.308 0 0 0 0 430.9261_28.1 - - - - - 430.9261 28.1 4 430.9535_38.7 0 0 0 0 0 0 1365484.702 0 3485625.535 1255379.377 0 0 0 0 0 1068633.4 0 650883.0317 0 0 0 872450.7792 936794.0377 0 0 0 1023032.077 0 0 0 1378212.232 0 1797621.928 0 799354.7976 994028.4958 1391659.56 906422.6154 1265348.319 0 0 0 0 0 0 0 0 0 0 0 0 384347.3164 0 0 0 0 0 1092383.311 0 0 582413.6818 927106.1244 3045178.92 2419174.063 0 1887119.871 0 968473.0814 943840.3992 0 908495.6534 0 0 0 536021.5487 2851440.061 946280.8586 0 0 2638891.58 0 0 0 870887.0465 0 0 4528376.097 897875.5061 1816652.085 895289.0872 0 0 0 0 0 0 0 0 0 0 0 0 1860493.473 0 4719573.903 2655046.693 3056717.305 1337539.634 0 1837703.795 0 0 1679493.326 0 1951554.145 1972754.625 0 0 2999173.224 0 0 0 0 458359.0691 0 137492.733 360001.6894 1212121.895 0 0 5177911.527 1019727.955 2827230.067 882249.6838 0 1212027.763 0 1103717.051 214245.1753 1861314.678 0 0 0 0 0 0 0 0 0 0 0 0 670999.0362 0 0 1835189.392 0 0 0 4152395.639 0 0 0 0 121704.4253 0 0 0 0 1934253.664 0 2156319.842 475128.2037 0 0 0 0 2047362.074 1583228.885 0 3453582.874 2809852.034 1481981.205 2124566.808 2917145.042 0 0 0 0 0 0 430.9535_38.7 C17116 Nidificene;Intricatene M+Cl Unique NA 430.9535 38.7 4 430.9773_35.1 0 2913472.866 4995169.88 4814058.322 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 4217681.585 5104502.857 4107718.486 3877892.34 4941550.392 5634903.81 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 3232047.617 4488370.981 2736698.297 3079227.305 5009480.998 6230398.893 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 2141974.112 4026530.321 2485606.144 2828380.557 4388017.481 4707097.864 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 3399899.515 3846398.098 2786791.882 0 430.9773_35.1 - - - - - 430.9773 35.1 4 431.0841_238.3 0 0 0 0 0 0 311516.7088 0 0 0 0 335357.1113 0 0 122821.8114 0 402399.37 0 0 175668.8257 0 0 0 367919.0903 87140.2326 84305.68507 0 0 0 0 113476.8777 137543.0512 0 0 0 0 0 0 0 49841.6826 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 433997.1497 0 0 0 355579.0127 0 0 380484.0013 0 0 0 0 119312.7389 181696.5516 228243.0654 0 87132.41529 0 0 0 0 0 0 0 120934.1874 0 99280.32241 0 156084.9044 0 64220.09727 0 0 0 327180.218 0 972348.2908 0 0 0 0 0 0 0 0 0 410698.0478 0 199606.4402 0 0 0 0 124881.3693 0 0 0 0 0 0 0 274892.6885 213282.1693 279536.8399 158493.8234 133244.5466 530134.6805 93606.89999 156229.9358 77535.21599 73245.42363 0 0 143089.8859 170728.5797 266885.1778 0 0 0 536266.6602 122778.7521 0 0 0 0 343046.8628 0 0 0 0 0 0 0 0 0 0 0 0 0 223521.3162 0 0 0 0 0 0 385572.8987 0 218317.4567 309241.7305 0 0 0 0 703448.2432 122797.3453 320303.3982 0 0 695327.9 185131.876 0 0 0 0 0 0 0 0 0 0 0 431.0841_238.3 C06569 7a-Hydroxy-O-carbamoyl-deacetylcephalosporin C M-H Unique NA 431.0841 238.3 3 431.1356_212.3 0 0 0 0 0 0 219019.5999 229876.5435 148564.9094 0 261762.6974 168335.9527 22440.18728 172960.5808 293702.3167 142970.4553 329453.1445 196347.3247 23470.66061 210251.5327 330669.2839 0 203622.6153 217314.5576 0 0 149829.9923 158418.5114 272611.1291 118602.9796 531021.0695 215706.6042 0 256818.3406 267386.1451 103101.9901 202223.4698 433002.1484 230376.6183 0 0 76686.06962 0 97471.09442 0 0 0 0 0 0 0 0 6017.705822 0 150868.0977 388122.943 179389.7834 96425.6079 83782.55683 0 206834.0497 88951.06626 95124.28036 150399.2208 570555.763 0 149475.4334 233820.967 0 53186.06288 208405.6189 54208.28116 0 0 93114.42763 63861.82594 99421.32154 174601.4745 65879.65955 185681.3806 0 0 0 105819.3306 177695.3973 126524.1833 233591.2949 159439.5676 169880.5596 0 335998.4567 109971.3857 0 0 80609.04682 7264.053939 247289.8179 41748.49346 0 64199.09419 0 0 118585.5259 154582.3009 117512.8935 64676.87404 105724.1654 122379.2977 0 207165.4434 113401.4235 134983.3447 60839.60058 133895.6777 158887.1258 182480.6026 477681.1457 150539.4724 196904.6988 123525.3778 0 0 149248.7151 178925.5359 243378.618 116004.0113 260161.1747 124946.1475 235240.2167 116068.0932 181950.941 321408.6829 140640.5442 119678.1223 146745.0846 85746.87953 670257.2372 176784.954 205649.9064 247593.2353 0 0 79330.92576 0 0 0 2297.159451 0 0 0 248321.1144 247375.5907 34627.62385 100788.1821 106932.6359 234230.3964 82275.8929 115369.2193 157340.803 235729.0594 256472.2688 128665.182 168384.9053 247586.9241 276104.3673 177651.0367 241111.2955 16984.50764 111204.0831 128507.6484 216787.016 212258.4895 175719.0759 131733.7041 280652.5452 148347.5365 218452.555 154101.2168 953975.8551 211732.4111 152661.8302 109608.4516 105833.4445 119073.3523 80395.47677 53811.12205 92271.70434 2880.420268 0 0 4594.121409 431.1356_212.3 C14942;C14953;C16223 2-(245-Trimethoxyphenyl)-5678-tetramethoxy-4H-1-benzopyran-4-one;2-(345-Trimethoxyphenyl)-5678-tetramethoxy-4H-1-benzopyran-4-one;(-)-Medicocarpin;Medicarpin 3-O-glucoside M-H;M-H;M-H Multiple NA;NA;InChIKey=PVEMGMOWXQUWRD-UHFFFAOYNA-N 431.1356 212.3 3;3;3 431.1371_300.1 0 0 0 0 0 0 0 0 0 0 0 0 134797.601 0 0 0 0 0 0 0 0 0 219260.0713 0 0 0 132128.2105 0 0 0 0 0 0 180585.6762 0 0 0 0 134120.6293 0 0 0 0 175762.3701 135549.6875 0 0 0 0 135645.684 0 0 0 0 242259.9454 245236.5124 0 115586.0697 87303.41533 0 237829.5365 178853.3139 142619.5059 335178.1895 181617.9636 0 143582.2507 253640.2696 0 0 661897.5484 0 0 90056.31437 107528.3495 80764.3684 0 0 101083.308 181813.6731 0 0 0 0 168525.6879 0 1014852.918 189539.9432 346060.1231 0 0 113972.9859 187672.8017 341726.556 0 100837.7594 118840.6009 0 0 0 0 0 175132.2281 0 0 0 0 0 0 75973.99582 0 0 0 165350.7544 261236.6585 487262.2679 0 128256.9701 393518.2621 0 0 6910.648045 581568.5294 377831.9198 240898.9819 369170.8146 630181.7495 385427.1066 406405.1629 0 0 1361854.567 375696.5319 128201.6323 175843.6296 0 0 332819.5037 1048710.1 302443.4913 55785.46495 0 219447.4472 425130.6452 245759.2386 0 0 0 0 0 276045.874 125782.6233 192749.2525 255165.9576 148691.0022 139274.2883 136753.4783 502072.2013 340289.9329 240039.3604 301159.9345 27569.74358 57391.29233 630690.41 167520.3037 530344.4955 185177.2667 46880.42482 35435.03115 23365.67892 197296.136 602599.8956 329974.5275 164462.6244 603794.3864 1094067.923 153467.8795 415757.6445 444167.9566 764536.3619 489209.2728 379783.2736 384306.0501 228694.7384 473993.849 0 22375.98899 198888.9352 165151.5198 80727.29898 403406.1752 431.1371_300.1 C14942;C14953;C16223 2-(245-Trimethoxyphenyl)-5678-tetramethoxy-4H-1-benzopyran-4-one;2-(345-Trimethoxyphenyl)-5678-tetramethoxy-4H-1-benzopyran-4-one;(-)-Medicocarpin;Medicarpin 3-O-glucoside M-H;M-H;M-H Multiple NA;NA;InChIKey=PVEMGMOWXQUWRD-UHFFFAOYNA-N 431.1371 300.1 3;3;3 431.1375_138.6 121122.6359 0 0 0 195320.8254 88838.52955 36562.22621 0 70537.22785 0 19967.46418 234371.3376 86975.32892 56270.21722 37599.9692 0 120704.1491 24830.90669 67959.60114 34135.17653 27612.34473 0 52209.63492 134655.8823 85669.0243 90812.10987 19054.44155 92849.78864 0 32400.1728 26079.84864 184872.7785 29454.46891 21431.0816 0 0 18865.84002 36006.19934 0 0 0 18719.82593 133499.5028 74364.23106 111091.9894 57963.28535 0 0 0 208060.5177 0 14980.76105 131199.4732 129978.3953 15147.75314 112333.8362 63932.28115 42880.68635 83961.07012 0 112765.4669 14406.63267 80976.06593 0 0 0 50158.82699 207469.3426 0 0 49298.87568 0 127811.3048 187318.4127 0 0 0 0 0 63125.12516 0 0 0 0 2939.953205 0 0 18842.10131 80194.56283 0 0 0 195109.2803 106471.7355 20081.38449 68617.65866 175810.0266 119629.3948 153139.3387 43676.78273 163279.0458 164047.5879 89000.78266 64684.06804 0 0 8583.824406 0 0 106825.9109 0 0 0 56842.62442 0 83264.41516 0 0 46828.08589 0 155861.1418 166540.0906 87916.33888 259922.8663 63002.18094 54310.50254 86567.00753 121548.8218 230824.1508 0 0 0 54057.00986 93842.56293 234644.7728 0 0 31104.52762 91572.69904 59242.91609 143183.3524 131936.4118 26967.30273 37650.80949 103833.7857 124816.7619 9248.906732 0 146692.3473 137548.1768 98965.70574 103120.3148 34307.41588 68909.09808 76282.31854 93999.65619 117541.2278 142701.4819 175758.936 130415.1137 266546.2263 2965.770821 47085.85462 146782.1964 31887.36941 169447.9497 93103.68478 193505.6635 153325.7826 4612.44366 122744.6356 104550.902 3257.430365 3219.363476 13583.91363 4923.97636 3331.604817 23200.28149 22223.69785 16875.57989 0 3720.670812 16116.48135 0 0 113051.2943 140763.7093 20764.28051 28765.04482 59723.78176 3125.735724 431.1375_138.6 C14942;C14953;C16223 2-(245-Trimethoxyphenyl)-5678-tetramethoxy-4H-1-benzopyran-4-one;2-(345-Trimethoxyphenyl)-5678-tetramethoxy-4H-1-benzopyran-4-one;(-)-Medicocarpin;Medicarpin 3-O-glucoside M-H;M-H;M-H Multiple NA;NA;InChIKey=PVEMGMOWXQUWRD-UHFFFAOYNA-N 431.1375 138.6 3;3;3 431.162_221.1 0 0 0 0 0 0 29903.64031 0 119420.6781 0 0 130268.9623 174828.3558 30219.59648 0 0 0 0 0 178166.6401 0 64741.11284 169372.9828 131374.125 156123.5685 200523.8442 198378.0322 0 0 137738.3848 289615.5037 93342.44048 379232.845 162880.8359 315751.6438 0 212921.3622 0 149390.0093 345723.0267 262490.9178 248597.9651 163668.6747 172401.9219 349406.2184 261187.4277 0 0 0 0 0 0 0 0 0 0 0 0 114153.5838 219445.3181 108744.5284 185175.496 331083.2497 0 0 52665.66605 323934.8695 264645.0486 0 55814.48989 0 63408.2798 105436.4706 152552.7991 68636.27611 71649.4727 0 136062.3959 54325.93069 239294.1103 248395.1667 238253.856 0 138174.9741 131362.2101 386965.241 52639.60958 163601.1866 483115.164 0 349103.4125 0 150281.2096 117921.7498 0 0 0 0 0 0 0 0 0 0 0 77717.78898 0 0 0 152215.5537 0 79820.37677 0 111086.1212 0 131534.6526 0 0 127888.8768 151746.1224 0 0 185866.4597 0 231258.427 346188.3979 0 159644.228 159314.0308 114546.2124 0 0 151633.1633 622159.2336 0 191957.3369 0 133533.8998 127069.3074 153631.9413 0 0 0 0 0 0 0 0 0 0 0 0 55641.66076 0 0 0 0 0 117849.9878 0 0 79814.06957 182159.9047 264908.9742 267144.4918 136817.7792 0 0 0 0 0 0 0 0 0 0 315365.9898 172897.8221 0 152422.7912 32244.97199 0 0 167670.9572 129319.2995 0 0 0 0 0 0 431.162_221.1 C11073;C14479 Benfuracarb;Flumethasone;6alpha9-Difluoro-11beta1721-trihydroxy-16alpha-methylpregna-14-diene-320-dione M+Na-2H;M+Na-2H Multiple NA;NA 431.162 221.1 4;4 431.1682_164.6 0 1608244.027 0 0 410361.1009 412037.1801 249565.515 469200.3177 0 262122.9138 0 501116.0935 194184.017 508594.3157 320464.0939 336113.1254 381654.7928 101563.6116 541941.6017 553693.7952 0 208971.6874 0 1250219.154 397151.0071 428321.7223 0 690112.8929 0 271603.4093 0 0 0 0 0 0 0 0 0 0 0 163924.6813 212120.7033 346168.6799 377723.5862 364338.2742 0 0 1840009.691 1205857.319 0 0 987871.9301 969492.167 68527.14049 349361.3583 0 0 0 0 0 0 86821.58791 0 0 31729.18382 0 0 0 0 0 188105.5118 896536.1212 865501.5841 0 159213.4742 0 0 6590.26727 0 0 356084.0028 583733.8899 0 0 0 301263.3022 0 0 0 0 177137.0675 820730.0707 805254.8836 0 0 1135046.847 888275.9636 0 0 1154034.361 1113601.16 0 0 261815.3505 118556.0292 0 474509.1528 0 98254.6576 0 104387.3438 0 134636.5839 0 416828.8814 119826.8059 402850.971 0 0 1147570.829 1137687.291 0 51013.9281 0 453158.8358 0 0 0 0 0 0 0 0 0 0 157584.7205 0 150424.6382 0 989337.5743 977718.048 0 0 896408.301 1206895.896 0 0 654562.0938 616728.1787 0 66584.18311 0 0 41305.14729 0 39765.18214 0 0 0 142656.8147 0 0 0 0 0 0 592901.9989 595361.9171 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 505535.1915 505201.3952 0 0 1307797.561 0 431.1682_164.6 C20196 Salvinorin A M-H Unique NA 431.1682 164.6 3 431.1818_177.3 1170748.134 1865365.645 0 0 0 0 3138799.578 3964176.076 3525484.315 3453818.423 4880401.119 4438886.872 5871368.401 3738562.113 2841879.815 4714055.719 2987020.847 4033352.831 6214420.531 3140227.122 5229165.626 2210988.967 4023708.021 5639217.112 0 0 4046150.913 7096274.974 3882242.999 5715045.118 5586439.72 5735617.953 4960228.596 6391202.356 7052556.281 5570310.7 2700828 5656132.252 4215229.419 4197167.334 1557333.233 2071188.497 321354.6718 799269.6593 0 0 0 0 2360796.902 3283617.943 1924508.479 1925131.852 1725975.458 1735504.241 7240258.451 3230938.846 2477633.13 2118178.329 2238769.391 2387181.284 2454034.175 2186836.858 2318063.158 2563982.996 2402265.828 2796019.92 3022054.051 3087086.472 3099000.385 2354613.47 4599953.671 2258563.632 1647604.184 1630169.737 2292084.839 4492622.15 2250224.737 3452446.213 2781739.828 2618647.574 3279662.021 2821281.339 16986491.76 10625412.84 2140625.302 2734905.105 2198990.356 2629445.35 2532029.695 2988906.949 2389994.907 2479387.061 1591444.625 1582571.352 1782262.329 1798918.488 3123299.965 3911364.076 675069.8545 958864.4457 0 50937.34874 3548044.281 3734048.203 6336618.043 4089542.328 8319383.015 3478010.384 2269859.481 3212762.721 2667757.966 1713967.677 1844350.095 3635713.245 3139531.854 3929777.341 2128347.75 2023440.206 3156060.352 2280275.5 0 0 3953168.884 3353698.676 3544919.925 3415302.209 4792294.926 2996127.644 11778704.33 2241510.224 3479301.382 9719686.306 3264850.528 2549384.59 2193510.042 3517773.629 4784161.447 1886348.97 3931529.088 2831964.654 0 0 456008.9362 521277.2582 3758045.081 4155300.943 1205834.642 1452133.969 586079.1062 643828.5319 4324431.572 1915079.498 2912924.016 14718202.34 1994718.113 2285595.779 2181590.654 2339238.331 4702486.213 1898467.498 3004680.569 2074187.038 2078592.214 4458370.619 2999176.455 4382191.772 2572296.541 363526.7904 379651.9449 1872661.999 2632498.375 3564474.663 3386640.074 2388209.052 4325827.465 4892836.029 1983051.331 3243896.061 4469644.154 4233727.494 3186780.948 2787121.954 2255610.682 3633171.714 5912754.238 198553.5381 208514.6777 1406161.758 1580384.399 4576309.084 7326067.768 431.1818_177.3 C09977;C14384;C17940;C19343;C19344;C19454;C19455 Vismione D;Benzobfluorene;23-Benzofluorene;Rhizocticin B;Benzoafluorene;11H-Benzoafluorene;Benzocfluorene;7H-Benzocfluorene;2-Methylfluoranthene;3-Methylfluoranthene M+Na-2H;2M-H;M-H2O-H;2M-H;2M-H;2M-H;2M-H Multiple NA;NA;NA;NA;NA;NA;NA 431.1818 177.3 4;4;4;4;4;4;4 431.2003_175.3 0 1231461.6 941847.5652 978353.883 0 0 0 0 0 0 0 175512.2983 0 0 0 0 0 0 202650.3922 0 199377.1271 0 0 0 175819.8861 198732.7418 0 0 0 0 0 0 0 0 0 260981.4279 0 0 0 0 0 0 0 0 0 176343.4492 1347295.176 1287429.004 1636450.706 847533.9961 929898.4174 1006364.757 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1210248.722 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 652967.7251 603390.0899 618774.7759 622723.7481 537959.273 483776.1432 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 494554.1887 534508.0323 596882.0295 723276.8159 625026.8537 586516.0386 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 906272.0195 744668.6709 831722.2491 0 431.2003_175.3 C02828;C14642 D-Phe-Pro-Arg-CH2Cl;Melengestrol acetate;17-Hydroxy-6-methyl-16-methylenepregna-46-diene-320-dione acetate;17alpha-Acetoxy-6-methyl-16-methylenepregna-46-diene-320-dione M-H2O-H;M+Cl Multiple NA;NA 431.2003 175.3 4;4 431.2188_176.3 1308782.035 1557632.221 807056.734 820162.9277 33696.47281 18003.87482 321544.6779 229627.6841 376927.1751 553861.0572 487519.6001 651488.0687 748252.5003 582878.3655 432446.4456 774499.3482 357247.5823 534575.7561 723911.1288 654079.5486 872692.4196 749135.9169 896338.7049 1220067.459 192029.7216 201974.3687 1098044.848 1378716.729 1105941.635 1417172.463 1408217.286 1654964.315 1152278.663 1665417.588 1639160.856 1221816.662 912302.1782 2126156.849 1567513.023 2125488.209 533675.2429 784053.7105 527782.5046 682477.6373 232045.526 202397.2439 1063976.812 1045570.386 1686329.209 1893034.133 1324151.571 1282555.881 146186.0541 143463.555 991113.6591 429740.9348 440401.5044 351564.4909 300354.8184 502298.711 448909.0283 277121.0288 455873.1781 783209.244 926234.8202 883039.0843 841931.9536 2321726.961 797776.9219 740547.7706 888250.9996 869487.3734 166797.4331 164571.2634 767372.8641 1075738.728 683993.874 1430132.971 894406.6719 1184206.802 1067873.325 1259067.071 810948.8449 985731.7305 716854.6707 754617.7481 764980.7943 1054900.665 1046288.025 1035030.124 726546.3469 1019206.54 236953.0849 226832.7191 1590488.028 1651484.438 2461846.314 1835563.754 1539121.577 1586388.291 48445.56628 41593.07156 1224273.818 862582.0403 935145.2575 990430.6546 840430.4908 822818.9188 602236.03 881843.8067 773478.4526 439877.5424 854852.6369 495527.7785 870589.9301 1385187.63 564633.0138 596044.5629 953245.1523 590715.3245 0 0 1510351.98 811808.556 668672.1126 628677.9985 1722042.299 817767.7351 1288495.393 596140.8458 973721.0334 1643072.597 889224.7781 536613.387 1079745.374 979937.5427 824174.6514 650655.9796 1750151.732 864856.1307 0 0 1371182.566 1538206.674 2084729.288 1470278.461 1064238.13 1081857.299 392083.4998 394114.9177 863030.2173 494637.0136 497463.8138 551224.689 515773.2817 563165.8734 666619.5626 743248.8394 739615.9163 730312.8465 849386.7986 693031.7697 685920.6457 1209998.609 685091.0097 888139.623 579422.4421 402327.0946 415438.7102 623324.9313 782269.3069 994260.1651 603952.1477 671484.1671 882960.6393 833749.1186 713865.2699 778674.4113 1040938.655 813225.0627 853817.136 638874.0743 911089.5948 1058270.15 1258768.025 481521.6243 481490.2735 1269038.907 1439105.571 1753970.709 3801831.009 431.2188_176.3 C15700 gamma-Glutamyl-gamma-aminobutyraldehyde 2M-H Unique NA 431.2188 176.3 4 431.2412_83 426506.3818 696914.7082 362089.5343 382833.734 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 134623.7191 288344.1895 630804.4776 603919.981 486114.4624 466820.4609 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255673.1663 372406.8923 445079.4254 484383.4226 387731.5309 353417.2628 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8944.49502 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286032.045 277775.1079 449999.227 599167.4967 368707.4407 450482.4402 0 0 0 0 0 0 25923.84868 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24540.68396 24822.72593 0 0 0 0 0 0 0 0 0 0 444359.9401 391654.1521 610246.981 490754.7708 431.2412_83 C09243;C10148 Tetrahydroharmine;Girgensonine 2M-H;2M-H Multiple NA;NA 431.2412 83 4;4 431.2424_200.5 85475.49967 178574.8393 98150.42358 85599.28713 0 0 0 95448.49088 0 0 0 46300.93588 0 47471.49026 0 0 0 184065.8436 39112.14019 0 0 0 0 0 10055.43197 0 0 0 0 0 0 60338.46562 106248.6718 0 0 154327.5965 0 99208.82998 0 0 0 0 0 0 0 0 193590.4001 167287.0585 377048.7679 124891.8726 163168.329 109212.7226 0 0 0 0 0 0 0 0 0 0 0 0 0 227816.5757 0 108737.8317 0 0 103949.0899 161106.1803 0 85909.12448 0 0 0 181293.3843 0 171625.6962 0 75519.33563 116150.0979 80441.05928 188188.4471 0 0 0 0 0 0 0 63561.19781 45553.31541 59772.2998 73917.04374 215573.1004 126486.2759 26451.62842 34605.98558 0 0 153657.6625 122928.4765 0 153750.7424 100677.5244 89688.55404 0 0 30162.7156 95143.59269 110190.3644 88425.74633 54723.36533 95608.64641 163392.3026 0 0 0 62968.72631 0 141641.1795 0 0 0 0 0 90348.76424 0 0 257423.9854 105131.521 0 0 0 0 0 348098.5616 199204.5535 0 0 77754.25129 38300.46371 153282.2285 85211.32858 23288.08401 34198.0532 0 0 78869.9044 145158.8272 163214.5212 0 0 0 0 0 0 136428.3895 155743.9155 196358.4313 135895.313 0 0 0 0 68427.0433 0 0 107362.2118 133366.6448 111508.3014 0 198291.1783 0 0 120013.8216 0 0 0 305855.2202 0 112990.6621 0 0 66933.28969 118856.7092 99280.06571 27135.56995 14278.88828 431.2424_200.5 C09243;C10148 Tetrahydroharmine;Girgensonine 2M-H;2M-H Multiple NA;NA 431.2424 200.5 4;4 431.2626_197.9 0 126509.6458 477807.3882 391381.98 0 0 441687.8585 225786.0276 278515.7523 94697.31057 423498.0292 400335.6177 536429.1167 408136.4996 39035.55641 246202.1339 343377.2433 567571.9243 606546.6637 498994.9117 329712.7626 46213.94551 485827.2292 307014.0295 0 0 399918.7442 498335.0441 0 452302.3202 0 390615.6228 308909.7976 470385.085 347266.9892 362405.3046 0 268979.4117 355713.7087 318835.6418 0 240100.1409 0 0 0 0 331957.5545 401160.8548 185263.9688 164313.8669 855307.6411 566000.6807 0 0 199696.6311 260837.7533 123546.7824 133161.7862 140133.8903 161720.4322 0 192727.593 294590.8316 0 271669.5538 271370.7201 318326.0326 489656.2426 0 0 197752.1683 0 56700.43091 0 0 249566.4916 194609.5092 350165.1037 202768.1588 0 267729.1192 226443.266 223734.7537 223193.9098 224417.8605 229812.8097 197010.8074 136992.4576 122898.6281 0 194278.9935 336032.2337 0 0 728465.2195 769250.0869 257889.2748 217263.4781 334166.3635 518043.5661 0 0 143913.4786 0 0 292065.9622 94450.87261 0 0 206452.211 98454.38318 222169.7318 142586.192 82434.69284 272802.421 501953.2754 236436.0232 92545.60446 0 0 0 0 0 0 223451.8342 0 298022.1216 0 260111.3019 539501.6799 0 295991.3417 302408.1291 0 206478.2547 0 0 0 562910.5599 482718.9157 0 0 457122.68 267224.0519 342876.2504 277458.1118 429446.9876 643618.589 0 0 197449.8801 0 167896.7225 0 0 0 232470.8962 170591.3298 303472.0868 329599.7994 0 0 187705.8706 298092.8084 236314.0836 233887.7531 287804.8458 112039.1151 0 198535.2492 0 209511.1336 406091.4691 0 216033.4956 154466.8131 0 326935.8463 0 0 154165.768 144463.8287 0 263351.2737 282280.33 0 0 385258.049 593197.3403 750947.9319 262695.4859 431.2626_197.9 C17979;C17980;C17988 Formimidoyl-fortimicin A;Dactimicin;SF-2052;1-Epidactimicin;Istamycin A2 M-H;M-H;M-H Multiple NA;NA;NA 431.2626 197.9 3;3;3 431.2992_209.3 20363236.37 13878141.54 9212939.366 9407658.908 9760636.498 9432307.275 30408123.68 29240867.63 28468349.43 27447796.82 27334067.33 27089066.06 32048757.3 24618669.03 31603028.93 26332884.18 26855058.01 28009205.88 29214275.7 32115695.44 26637275.34 24951373.83 29769058.17 31248229.4 8850820.418 9160989.641 30343404.66 28332819.55 25402023.87 26455497.6 30846962.56 31525410.91 30346100.89 31892176.42 32243933.85 22389212.54 32134577.97 32721900.54 33428203.12 32186129.2 19760720.13 21602312.73 18428619.62 16932535.84 8287932.452 8083514.314 10248798.53 9956706.555 13989121.75 16618893.65 11354513.26 11013582.72 8325968.305 8788371.448 34673837.18 32434088.25 27927785.2 27769521.04 30041187.03 27520263.2 27475056.72 22719161.6 25864050.5 21614753.65 19448087.67 23067096.26 27371296.8 35557378.79 24805711.25 25787603.11 28043288.04 23671343.24 6819825.905 6850857.736 25787420.41 31224066.01 23815502.76 31873587.08 23918336.22 21822062.03 27727666.05 29544441.33 21978857.84 29801111.86 24838484.76 29954855.41 26778319.43 26990452.43 25989797.7 25296667.01 30212836.52 32768323.49 6602920.066 5997339.015 10420003.54 11428959.54 15822039.47 19381643.86 9701733.641 9674552.977 6751996.586 6996657.264 27056389.49 29116874.08 31663802.67 29380618.82 27130464.97 33408594.76 26029681.9 28836884.76 22022539.69 20195661.6 20441386.41 20813859.67 22946542.08 26775449.61 27935281.87 22280718.59 23929570.67 26402592.35 7605809.531 7518831.498 28396910.1 30343257.18 28509259.19 23835614.71 26434130.05 26349836.91 32455403.78 28721345.08 26311480.38 26955781.01 29323251.69 30468839.64 29390253.7 26139878.84 28960731.97 28569565.86 31117826.32 32656904.24 6157840.423 5647670.464 9509979.842 9529108.978 19578741.31 15882092.92 11294249.31 11000341.66 10038446.58 10321632.37 27296326.87 26433928.01 23252591.4 30411561.36 27246871.19 24267969.89 25160434.17 29217900.94 25864161.56 27693536.99 23192428.56 20784226.79 26608899.43 34560168.69 24141480 30094715.01 28151287.14 10220394.17 10115864.06 24084631.57 22520002.46 21504419.79 23926237.8 24619360.56 30064167.71 31061308.31 24141563.05 30279634.84 35575054.04 25596328.79 26846649.48 27423498.51 25579969.16 33154110.7 27010809.49 8147104.468 8879784.681 12423355.37 12051205.32 18475446.82 25682656.06 431.2992_209.3 C16146 44-Diaponeurosporenic acid M-H Unique NA 431.2992 209.3 2 431.3144_171.1 3848334.223 6663601.046 4460602.969 4083177.159 146153.8656 143878.1913 0 34735.49842 224733.4301 0 76977.20178 238384.9276 578503.5852 386116.7659 85525.35954 45920.32711 0 78512.31724 162025.8261 0 0 68750.48271 0 0 137178.3363 138751.675 0 0 124098.7303 0 0 52528.5678 170270.14 0 372676.2845 300631.548 275963.4037 0 0 117456.2708 0 239074.7649 203087.4648 0 118722.0039 0 3442238.606 2862419.514 7594943.013 7177608.64 6220502.453 6405905.304 236715.01 181075.2893 0 0 462649.6919 309558.1165 0 435507.1771 0 182633.9699 346162.762 160727.8933 0 0 0 537657.6965 0 199322.0134 111810.0546 0 214944.0957 151208.0551 0 160949.3295 131869.8712 259647.7453 0 0 440122.6354 0 251390.7642 0 317722.6887 268254.0394 389472.6098 620059.5603 252814.8577 0 0 0 177907.6976 223573.3963 3425308.087 3859772.376 4236062.027 5707881.337 4304451.189 4968026.305 87246.81914 111360.4703 375212.4807 1083544.031 458204.5651 96766.60616 449948.112 0 148631.1789 842116.198 345709.3903 162501.9258 0 0 275635.3671 0 0 272425.6503 240101.2712 240858.8002 65585.35575 90953.3844 0 686491.6034 813879.2699 0 70168.24109 270188.8892 1316021.519 406978.9659 140448.4989 732545.0757 879864.8994 229885.2363 0 0 0 1824668.996 235026.7227 0 67324.7969 122903.0058 4847286.933 5004716.257 6962585.024 5712962.95 3038206.907 3053923.174 128761.2388 94198.828 124246.3278 0 311148.8284 0 0 0 0 170213.1508 697662.6715 0 0 0 446288.4893 173237.8977 0 232686.8565 0 109814.5962 69494.92768 105444.7742 225294.8601 232823.7135 282697.3084 59182.45646 502460.5961 0 0 164650.3743 558922.1949 0 0 248663.4608 0 29139.75869 190938.2493 105240.0031 113618.4679 4133581.339 5972732.061 5276490.791 4650407.116 431.3144_171.1 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 431.3144 171.1 3;3;3;3;3 431.3357_294.1 20089407.81 13022464.55 7436370.398 7230463.321 7113259.702 7885676.598 22858949.78 23488695.43 22629866.15 22822813.53 20290738.65 22147679.31 26055732.75 19691574.93 25873025.83 20280670.33 22061470.06 22528718.46 24542870.89 24764997.93 22174959.67 18849041.61 24602637.17 22884473.96 8373444.047 8806230.984 22724901.28 20466214.04 17988423.93 18203641.62 21583680.67 25082914.62 22618108.55 23114770.75 24469361.88 16335255.19 21842143.4 21996239.49 24261094.87 22900706.22 17964286.79 17394620.48 15371542.82 14205430.79 7060532.878 6981814.855 7930413.697 6966271.928 8688473.042 8900458.139 7033803.703 7029337.355 5302577.87 6097349.956 21367372.17 21745340.03 19342543.43 21971068.49 22923836.55 22461069.23 21935155.95 19461127.44 20349243.79 17640562.68 18485280.97 20592478.84 21263031.81 24528305.61 23441615.54 21711562.75 23607054.29 20032641.59 7988994.385 7700425.314 22049639.25 24031159.73 19157751.51 22369875.6 19519263.94 16041955.38 20446841.44 19807001.23 19430533.13 24492242.12 19996599.05 24076084.5 19293458.08 22554764.6 20814290.47 20377311.56 23373789.84 24036529.27 7336068.176 6784218.524 8481213.336 8947243.6 9777081.047 13167693.39 6427122.541 6826699.256 4661019.326 5192088.445 20176585.39 21250761.16 23798570.98 22956844.7 20918667.18 25247776.5 19927404.14 20742179.38 17947340.23 16166778.29 15977958.03 16949610.16 17471759.09 20254492.73 21172191.9 18757137.54 20186723.61 21757127.52 7253162.617 7342129.002 22887364.04 23202110.26 22617704.17 20916479.68 21278296.22 20107919.75 22727577.39 20721061.81 19984470.83 22339347.91 22818919.04 23123653.57 22800107.39 21607871.74 21942976.34 23725466.86 24736333.15 23209068.09 6889510.712 6371073.048 7667506.499 7745861.868 14224353.88 9004751.1 6971386.116 6769567.53 6786079.613 6974663.408 17173320.57 17630425.87 16584890.45 19401305.35 20189499.85 17872516.31 16783026.73 18455874.22 17475585.48 18968436.2 16899002.92 15936479.49 19627079.36 19863723.06 19147169.36 20679780.4 22134404.09 9961255.61 9726693.253 20261569.11 19771226.92 19549356.99 21875092.37 23969241.85 26425653.16 27654451.26 22119662.81 25077549.32 23558717.27 25696254.27 25518937.82 24095436.5 27864389.54 29169471.18 23432479.91 8421188.173 9779110.154 10925760.22 11339973.3 15910287.28 16069884.65 431.3357_294.1 C02059 Phylloquinone;Vitamin K1;Phytonadione;2-Methyl-3-phytyl-14-naphthoquinone M-H2O-H Unique InChIKey=MBWXNTAXLNYFJB-LKUDQCMESA-N 431.3357 294.1 4 431.3504_296.5 0 834137.7452 472115.7409 487075.4359 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 760414.3797 703134.3775 753783.9329 374898.9706 652249.9172 625437.9404 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 753245.9089 689423.4835 409226.3288 494583.5822 535547.7986 627098.0335 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 601426.0446 694193.7988 576718.9219 523131.4131 546390.8988 505709.3379 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 792452.7228 729213.7176 741427.9071 724523.6414 431.3504_296.5 C15790;C15800;C16252 Cathasterone;3-Dehydro-6-deoxoteasterone;(22R23R)-2223-Dihydroxycampesterol M-H;M-H;M-H Multiple NA;NA;NA 431.3504 296.5 3;3;3 431.462_211.5 0 0 0 0 0 0 88364.80001 64578.46369 75861.57576 86851.51601 60264.34166 69827.2249 122860.5309 64892.57636 115064.6854 68947.09351 81291.10574 89770.91617 83523.46142 115727.7095 44193.78287 45963.90018 86066.85023 86238.07243 330073.4259 0 78726.46814 58337.47596 42819.07798 61958.70238 98408.39883 96365.12668 86738.49703 108842.4828 112837.257 20301.97243 100790.42 67064.26517 94166.02999 126405.6927 0 32802.27112 0 0 0 373331.3607 0 0 0 0 0 0 0 0 58959.12783 95781.90261 45436.56786 55479.2482 76303.80505 97535.98639 48619.19232 104353.3785 57319.35512 106780.8079 43633.55987 68481.95941 141620.1811 72212.72055 0 58652.59792 39480.33466 0 0 0 57659.27407 0 0 48708.22975 282704.1655 0 63337.49717 0 41907.30029 0 48059.23034 0 44120.94706 0 50477.84871 0 0 70824.9887 0 0 0 0 0 0 0 0 0 0 50311.6352 0 157736.918 56380.58994 48196.07226 106154.7893 0 67810.87551 29757.98446 20275.15963 201547.1435 52401.28515 53674.34376 56306.17316 56973.93093 45097.80908 85740.00565 29396.5315 0 0 230771.0143 78620.57823 125815.4386 44792.1687 44401.48057 92369.74403 78230.55453 63092.0539 27350.40208 94939.11648 160148.1548 35818.96597 101778.8165 26870.34736 89001.71999 85335.36437 92922.55444 64749.15628 0 0 0 0 0 0 0 0 0 0 61707.62313 61183.61072 0 56966.69282 53100.50786 66877.4652 354253.4261 55201.63403 313764.5839 57448.40067 49526.28074 52647.00305 120527.3104 62014.81059 55858.87757 67308.18196 62124.23837 0 0 56894.0418 0 59469.54302 0 56828.04669 66192.46987 0 61697.47003 0 135390.3103 0 61405.39939 97797.24298 62673.18226 71540.2167 48678.61029 0 0 0 0 0 0 431.462_211.5 C08379 Hentriacontan-16-one;16-Hentriacontanone M-H2O-H Unique InChIKey=UNRFDARCMOHDBJ-UHFFFAOYSA-N 431.462 211.5 4 431.8025_31.7 2493763.756 3248040.098 2308314.629 1143182.895 2873085.934 1828810.765 1426445.762 1812033.72 3544248.931 2876207.843 1370661.474 2198031.171 1462885.082 1467665.478 2652167.322 2064739.276 2204606.166 1639836.017 3159539.2 1211745.538 2958241.538 2992495.839 1672806.067 1606841.692 2362430.316 2867887.954 1604554.951 1391056.038 2953515.76 3224541.832 3192939.549 1533481.314 2513079.248 1481346.911 3537106.369 2625407.567 3543302.504 2358592.879 1525577.565 1921700.773 1415253.36 2617823.724 923775.0987 1176395.115 1142659.832 1489947.115 583645.115 1415085.748 3832544.19 1506436.604 454537.5046 329202.3765 3429960.642 2523371.832 1401376.969 2858393.588 3001516.131 2097329.966 2333275.479 2089793.004 2012456.666 1571784.69 1076757.036 1987009.397 3324104.506 4174694.69 3414502.487 1522737.262 2831935.578 2631757.229 2866161.439 1855800.188 1888546.52 2456016.723 2111451.419 2484504.538 2031802.689 2994857.597 1243335.158 1425554.131 2169758.056 1655416.361 2724694.548 3993910.557 2464587.646 1504415.561 2526586.75 1681748.63 3348729.864 2432972.975 1723427.772 1747554.551 2225016.698 3016738.577 880629.5353 1060092.082 688387.7128 931981.4361 860256.5492 1673195.595 2086867.537 1707044.878 1230063.665 1823466.552 1120134.785 1161314.966 2480224.285 1963957.593 1661790.217 2698049.006 2253434.801 2604010.148 1462760.92 2432649.245 2381046.914 2039305.102 1801844.59 1978986.886 1977686.582 2576250.284 3069561.418 1617862.041 1979507.59 2559843.437 2452241.724 3777990.326 1719334.903 2118603.946 1752766.588 1750323.064 3096708.138 2365158.185 1667480.785 3136806.186 3528761.463 1844058.097 1852841.858 2949667.74 1737591.2 2643665.065 3560020.157 3465209.132 5351423.459 781486.1658 878841.8825 1205954.871 1399738.618 502942.6686 1792128.544 1656190.529 1463394.652 2314287.498 2619572.765 2965369.961 3634688.885 2243980.597 2595163.684 1694025.861 2105292.333 3587974.611 2402673.977 1737147.999 1328433.278 2494395.303 1329276.155 2759191.761 3029878.45 2486270.722 3523297.348 2142169.519 3543721.591 1419044.529 2791136.533 1721587.144 1035998.251 939029.0916 2122600.374 2331280.782 1625627.653 2362364.841 1691328.457 2261696.536 1502026.291 1293363.719 1326718.459 2454498.688 2526535.6 2540728.102 1645971.637 4765511.331 2897652.132 431.8025_31.7 - - - - - 431.8025 31.7 4 432.08_279.4 6065853.851 4592776.647 3288661.643 3182897.273 4751314.668 5092148.195 3329787.428 6582002.631 3850082.186 5826378.027 5652752.861 3848640.14 2579636.505 3459790.138 5146282.071 3472777.581 1499900.113 5273963.106 2173444.015 6236087.745 3875757.151 5626871.667 5843439.694 2418123.282 4233302.868 4256280.613 3937695.676 3588394.423 3748401.59 3495251.758 2119906.625 3802383.183 4638492.87 4535004.232 4321459.158 3382408.021 3641258.669 6100508.111 5993412.166 2980351.7 3944742.522 2755982.123 2992065.384 2755059.131 3783117.022 4146638.181 2913531.334 2599385.327 3041646.764 3536124.673 2487613.917 2677027.381 3404681.416 3505845.871 4182218.302 5576860.637 2373808.763 5659376.887 5811896.827 4346000.201 6991949.35 5770900.174 4871430.375 3784253.895 1315307.045 4361775.87 4782805.801 4681448.175 3074336.281 5737553.741 5546886.596 2710115.998 3991878.623 3815209.754 2776190.873 3685549.277 4461194.485 3963269.855 4281396.802 3052108.276 2707632.88 3975879 4873170.058 3901535.145 5948446.388 4636762.439 2679009.104 4825284.705 6149109.112 3572538.736 6680106.966 3425041.983 2233633.995 1880748.782 1962735.547 2661290.962 4173223.589 3696571.468 2241073.095 1989331.032 2416692.281 2509503.235 3256406.447 5282996.923 5462805.792 5480541.12 3283867.315 6734815.142 3373794.339 3331723.59 2665199.857 4225832.98 2657179.879 2458734.156 4716583.99 5014555.234 6344604.294 3721618.53 5397440.08 6345860.452 3393380.954 3364428.186 6106678.606 5995359.198 3062994.526 3432768.865 6086509.43 4736421.293 4146153.934 3006905.969 3929977.639 5065513.518 3255032.419 6664370.45 3376796.141 5547416.395 6009732.997 6300859.575 2641394.686 5668877.458 2345726.511 1849242.966 2045300.019 2131834.602 3271246.295 3634572.259 1947361.996 1880635.272 2840293.115 2164627.21 4980905.009 5660431.38 6091887.952 6441695.825 5544019.25 4858599.208 4174740.143 4056536.606 5665749.631 4436643.605 3575462.839 3309935.462 3507190.442 5445369.023 3324422.812 4025822.969 6546007.107 3216488.053 3385443.007 3432623.855 3036838.004 4277193.993 5036011.857 3162246.082 5214867.863 4127383.959 3175691.469 6060167.332 4731992.851 3677600.558 5146416.195 5740220.461 2892354.966 4236761.2 2712009.692 1892642.549 2858504.947 2512101.052 2530726.083 3057228.207 4196740.294 432.08_279.4 - - - - - 432.08 279.4 4 432.0808_19.7 0 0 0 0 15877.10014 17842.72634 24243.68702 54635.08488 317516.096 212191.3533 256166.759 286412.4189 565162.463 128506.3792 206540.3923 266689.2888 445642.5925 17452.54035 420659.1773 33846.47521 76461.00631 991857.9045 290946.4633 75164.5503 29159.34462 12285.82146 38450.57187 235516.2943 82605.76202 904079.5292 89338.12361 162532.6547 207973.7685 234027.5621 115123.9552 15795.04596 176333.1877 75417.32616 44307.52561 368611.1101 43574.91652 137232.045 99834.68999 160869.5267 20595.82771 17305.82258 0 0 0 0 30562.08867 10398.58395 75792.01995 28944.61511 50558.2827 279369.5135 426402.9724 23738.8917 40518.40933 115377.5248 16416.22612 45282.35039 199449.1982 36560.02308 17192.83515 22671.79847 11837.25063 470563.9628 60344.41862 70902.03133 23492.95525 119994.8894 27008.738 36192.55542 166678.0629 88179.99113 476183.1387 11880.97723 64206.72953 127122.1197 315333.3064 40132.46565 55415.83563 149680.9387 28475.73459 138199.114 71208.32281 186669.1247 40730.26778 384009.1113 30345.91915 431138.1729 970769.9727 1143010.071 0 891651.517 0 0 0 0 26882.09643 192630.3634 206724.732 552411.1188 90745.4498 157278.2626 43742.22826 20382.20457 176367.3151 304961.5757 403482.4131 10734.20292 221219.4786 61462.12764 25931.76232 0 39442.1611 71855.56169 39676.56864 53366.87111 10156.38012 23783.98266 18593.00289 358512.6361 303253.5151 369148.264 24689.23839 242771.8595 294927.1294 411608.8147 0 37830.81409 1019866.081 32892.47812 283017.013 37675.4986 30480.58016 9593.310232 71712.5403 73922.61008 964930.2945 423739.8152 0 0 0 0 0 0 0 285701.5049 76457.00516 0 0 67543.91456 552929.2075 199152.5836 40892.22501 51379.16473 9883.412908 445713.8842 209621.6685 192258.3952 0 145006.0844 198574.0897 1134800.811 6640.802582 6800.931487 0 241639.5559 190705.9718 24547.04823 0 325446.9275 407906.9235 0 1044023.133 12503.9262 458431.5399 246562.392 65454.90895 333502.6143 69212.48783 78651.44776 133651.5918 209953.0151 848142.6312 0 0 0 0 432.0808_19.7 - - - - - 432.0808 19.7 4 432.089_19.9 0 0 0 0 286516.8431 345246.6565 0 0 146404.9214 0 0 0 0 113332.226 0 0 0 0 0 0 64081.102 0 0 43010.18128 323272.776 312078.6752 18462.52016 0 0 261311.7359 75759.32942 138397.7221 57626.21321 0 0 118028.0418 200036.5419 74172.91234 0 122496.7905 0 0 20596.89744 0 512329.5266 351530.2165 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201708.3887 0 0 0 0 0 0 0 0 99893.91895 0 0 188341.8115 0 0 0 0 65245.63396 0 0 0 147984.0147 0 0 0 0 0 0 0 0 323765.4925 0 0 0 0 0 0 0 0 0 191280.8259 0 0 0 0 0 0 413568.0423 136959.7118 0 0 0 0 0 0 0 0 0 0 0 0 0 231565.1933 0 0 0 0 0 0 0 133279.5556 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147053.9528 189634.6098 0 0 224924.3544 0 0 0 0 0 0 0 0 0 225918.7799 0 0 0 0 0 0 99595.25709 0 0 0 397115.0652 0 0 0 0 432.089_19.9 - - - - - 432.089 19.9 4 432.1236_19.4 0 0 0 0 1355608.583 1546561.424 0 0 0 64011.28631 0 0 0 0 0 118334.6911 0 0 0 0 0 118378.8782 0 0 1998842.402 1793349.812 0 40640.27523 0 0 0 0 24989.80318 0 0 33134.62615 0 0 0 0 0 21411.63853 0 0 1347747.239 1397848.579 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 0 0 117125.8486 0 0 0 0 0 0 0 0 0 429565.6539 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 449873.3396 0 1002228.102 0 0 0 0 0 0 0 0 0 0 0 227989.1773 243446.1382 0 0 603701.867 398510.5537 370250.9672 0 206974.1092 0 620992.0995 0 0 0 22691.67254 0 688153.4665 559540.6711 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90910.08006 1025741.487 860146.8827 990136.5081 140872.0886 0 397146.6196 0 0 0 98424.35707 0 0 0 154932.5514 0 1357601.277 631952.1924 0 970599.0101 299489.825 0 116680.1967 0 0 712313.2105 480594.6681 174468.1605 0 0 0 0 432.1236_19.4 C20776 N-Acetylaspartylglutamylglutamate;N-Acetyl-L-aspartyl-L-glutamyl-L-glutamate;NAAG2 M-H Unique NA 432.1236 19.4 3 432.1719_165.3 0 507401.7668 0 0 0 0 0 91411.55856 0 0 0 0 0 98207.44912 0 69199.11247 0 0 106671.1861 63856.21099 0 0 0 361657.5822 88143.30586 0 0 146041.9589 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18055.49681 52792.57033 0 0 0 0 492346.1889 195225.6357 361461.722 0 182450.4411 190320.7634 0 59100.02196 0 0 0 0 0 0 0 0 0 289918.9405 0 0 0 0 0 49013.64874 170825.2679 167339.6737 0 694113.3588 93893.60455 0 0 0 0 56831.27986 76622.6195 0 0 0 74128.61051 0 0 0 0 0 160292.8324 141677.6179 0 0 218114.395 233722.621 0 0 309915.9418 290745.7269 0 0 0 0 0 56808.25206 0 0 0 0 0 0 0 25986.75727 0 47089.97419 0 0 308591.9123 282048.121 0 0 0 32129.29755 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250400.9698 256849.1248 0 0 161127.6089 220507.9439 0 0 132959.8331 106303.8758 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108410.769 108879.6535 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131451.485 0 0 201241.5484 0 432.1719_165.3 C06807 Acetophenazine M+Na-2H Unique InChIKey=WNTYBHLDCKXEOT-UHFFFAOYSA-N 432.1719 165.3 4 432.1851_179.5 543499.3668 354249.209 0 0 0 0 659218.0368 829853.5953 704930.3683 686775.7001 1048637.637 914862.5901 1237838.092 764068.9795 600360.948 937849.8733 609099.2684 850254.1369 1246149.864 611428.597 1095588.815 425234.0138 819836.7406 1233155.326 0 0 825035.8168 1526271.654 778186.2685 1175580.11 1140042.641 1223921.096 1028482.639 1322863.036 1515982.921 1150514.605 512879.8234 1221319.518 877470.9318 866673.6779 311302.0278 398466.7644 41448.94109 124139.7347 0 0 0 0 463128.9999 670070.8403 360563.1086 367677.429 336733.4086 340758.2004 1543408.336 669261.7518 516653.9942 433935.3324 445412.7005 480923.3832 511709.84 434857.7923 478585.5346 537410.2732 480528.7512 588770.4581 629870.6246 636160.7816 644511.4503 478336.2825 972957.7997 456450.4185 324955.3684 327305.4008 466098.1481 939759.7719 458972.883 731468.2241 573566.492 527021.6019 685639.9081 577944.6147 3640500.828 2308747.595 433980.144 572518.8897 450641.2128 551427.6588 519908.9336 626820.3322 469833.2128 509425.6828 320862.4297 314842.7949 324058.7216 295731.9516 426759.2669 787086.1182 128895.4732 0 0 16549.37653 729953.4958 758435.7544 1382380.135 889687.7416 1836407.722 735299.7389 461512.7232 695874.3986 607517.9666 374966.7022 380181.0859 755641.7096 701773.0765 821392.6884 439080.3745 456864.5226 643250.6183 454544.7967 0 0 869924.4524 672244.6915 758110.7928 715348.9719 978267.2722 595116.3074 2495256.727 432998.5933 695475.6958 2034135.603 693307.827 495139.3738 476252.2311 731678.2919 1018548.761 391669.728 786926.762 554904.1851 0 0 62775.78796 37248.49257 548114.3626 747824.9953 0 483331.641 116222.4726 150544.4313 908236.1132 394384.1271 595588.3878 3194336.907 426538.2159 512165.7656 460868.1155 507853.1869 979525.6788 373976.6369 613004.1381 460227.5484 418595.3156 894642.59 644379.3556 966652.7936 575718.2329 91482.55146 70962.56501 398878.0233 496453.3415 746701.3558 741653.5807 476032.6165 892458.8383 1028542.963 455018.308 660988.4413 1024951.684 899753.8923 662642.1369 591364.4826 475247.7894 764980.0189 1245148.628 0 56899.20431 379281.83 82693.61276 522766.2255 1415007.45 432.1851_179.5 C10518 Piscerythramine M-H2O-H Unique NA 432.1851 179.5 4 432.2216_175.3 109512.6422 357140.6863 126164.3043 137008.6891 0 0 0 32595.81908 47305.55043 96912.48209 78484.66367 93628.42301 103794.639 112078.2012 78132.15944 141741.374 63746.94441 110003.6507 130300.3443 124071.0952 170669.1106 152726.9901 194323.6365 251682.2164 0 0 236024.7711 303443.7871 225196.4615 307423.5253 319405.5112 374228.8164 253043.7209 380880.1807 359279.8243 246872.0265 267135.8522 494220.0479 360519.3302 499212.5181 83270.16683 139218.1557 70652.6399 105831.5852 0 0 253679.836 204350.4871 545017.9731 348741.6865 218382.3161 250034.5069 0 0 218935.9233 44909.57669 29248.86201 0 0 57350.0893 59788.9823 0 0 108202.0875 187496.3263 190915.6327 180929.6608 533438.1899 142438.3177 159013.3475 172978.9776 170953.4014 0 0 137431.033 231536.151 144942.4997 255303.487 172571.0565 232746.9642 243219.6355 276496.4959 167398.6609 179906.6208 137272.397 127812.5138 128617.0248 228623.5084 218461.0945 218717.3941 129394.5568 227848.6743 0 36379.65635 459821.3918 335646.126 549417.2556 172064.5533 546015.2416 390951.9324 63415.05618 35769.67433 225203.5895 156175.6081 181192.4283 193910.0209 173308.8146 152149.0449 130824.8607 180877.6191 143690.9361 99003.31748 174823.2765 115457.836 178944.155 287334.4444 136432.7987 133734.2971 171350.8158 100933.9139 22596.75543 51395.11021 280574.33 159485.2474 148170.2766 150103.1034 339255.9844 162626.9672 256798.2661 123800.2811 208649.0202 316085.0042 183386.8527 109132.3369 212028.4401 169768.4851 170190.6736 137887.0389 310128.4819 175574.6127 14602.57608 18306.68286 584302.4824 435665.3603 448756.0719 257656.9011 308366.6169 204594.5384 0 0 134560.7132 0 0 72092.21166 0 0 307292.3222 125718.1112 139782.7488 181064.5392 158129.5293 128139.1866 115462.4481 198034.9276 103132.1473 125712.5878 121857.5853 0 0 94840.19424 141663.7618 185340.6984 76798.57971 109110.7307 142495.0284 136159.1139 140436.5006 123612.1745 187465.1998 143986.3372 157988.9903 0 176654.8987 215135.2685 265932.4376 354688.7856 0 180502.5367 169016.6973 465742.0412 796568.3396 432.2216_175.3 C20554 Paspalinine M-H Unique NA 432.2216 175.3 3 432.2958_195.9 154964.0261 218319.8054 123298.9195 145067.9329 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 0 0 0 58666.49097 0 0 0 0 0 0 0 0 0 0 0 149594.7595 95958.58575 194936.4245 125113.4445 134476.0546 135825.5358 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29244.1484 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 83797.22399 106418.7424 266136.6734 120002.133 165945.7399 110648.5661 0 0 0 9025.343833 0 0 0 85817.65908 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3332.523643 0 0 0 0 248474.2062 0 5364.361675 0 0 0 0 0 54247.16319 0 0 0 0 0 0 88700.09968 185333.9209 111224.1123 241435.5761 58464.12759 74450.04246 23868.64386 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19414.01727 0 0 0 0 27205.53765 0 0 61145.83061 27460.51394 20257.23138 152219.8925 240585.6552 87731.47413 0 0 0 0 96231.60889 23182.46277 0 0 0 0 51300.27673 46769.67762 109489.6822 102655.6238 432.2958_195.9 - - - - - 432.2958 195.9 4 432.3026_209.5 5364440.907 2816776.061 1997101.141 2061996.607 2308336.09 2294551.928 7386546.175 7186839.351 7072988.561 6724197.523 6725049.516 6646098.999 7820856.164 6078186.391 7706216.296 6427387.478 6551430.95 6842007.024 7113383.099 8008365.282 6353233.683 6137040.786 7181493.639 7650086.314 2132591.035 2175980.439 7453740.713 6861571.852 6151998.514 6500177.646 7621640.874 7733793.358 7416320.069 8012440.213 8055054.303 5550188.801 7878742.564 8027414.544 8143561.347 7871073.531 4879192.634 5286876.735 4428097.501 4203903.294 2030345.269 2020985.138 2115591.581 2329438.22 2976401.837 3619336.397 2255104.974 2253835.65 2148297.963 2160385.909 8494608.425 7899853.723 7410696.86 6970258.842 7347667.802 6823233.669 6729067.801 5440313.813 6417540.563 5169261.444 4827067.235 5646449.716 6709974.89 8757390.767 5866441.146 6214201.91 6837807.217 5732094.533 1674027.716 1643249.443 6386693.14 7603679.626 5820872.403 7890617.968 5746237.553 5345408.138 6965386.153 7174436.291 5335692.597 7310681.207 6077697.446 7367307.755 6556135.15 6694377.831 6494276.429 6051190.354 7293529.699 8025100.039 1588542.038 1495168.551 2829431.606 2309412.637 3436422.499 4825437.753 1864352.15 2254255.323 1628598.335 1671126.656 6772545.953 7187156.693 7900935.93 7140663.154 6638182.182 8221618.129 6284151.831 6943683.506 5443680.491 4876572.905 4946643.986 5052884.908 5573390.498 6543999.373 6897487.887 5728700.483 6226539.392 6646275.078 1756528.021 1819480.521 6934476.334 7449091.926 6920258.975 5778563.399 6445668.635 6366578.046 7917888.125 7093030.588 6446106.965 6630761.631 7225352.572 7296507.775 7094998.571 6329582.398 6988260.815 7134859.562 7699577.936 8032211.143 1447621.317 1319316.755 2011788.854 1841066.678 4504772.655 3716107.363 2489884.98 2533623.816 2367061.592 2413732.643 6777335.385 6497584.505 5599821.346 7622925.492 6663211.586 6041234.893 6161589.922 7223047.794 6363872.094 6797014.058 5618137.306 5108479.703 6648391.813 8448787.96 5968479.064 7552022.899 6854554.896 2394909.983 2377308.387 5933806.18 5526126.876 5392911.11 6011888.261 6053201.583 7327584.514 7597665.686 5781249.249 7396027.054 8723431.181 6220653.046 6717414.063 6870323.366 6204563.243 8119257.627 6712451.55 1932543.362 2107005.124 2690916.359 2677095.559 4062560.34 5894656.498 432.3026_209.5 C16146 44-Diaponeurosporenic acid M_[-0] Unique NA 432.3026 209.5 2 432.3098_101.6 1213850.235 3033862.021 1272920.144 1338571.524 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 1213100.39 1179238.149 3062425.277 2835677.772 1233555.798 1262154.952 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 0 0 0 0 0 0 1167254.328 1138476.901 2728950.104 2543211.236 1126285.661 1206754.965 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 994964.8263 1045426.638 2596307.552 2685235.574 1182670.375 1153536.742 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 0 0 0 0 0 0 0 0 0 0 1167264.003 1212602.352 3049543.366 1345909.154 432.3098_101.6 C15557 Glycolithocholate;Glycolithocholic acid M-H Unique InChIKey=XBSQTYHEGZTYJE-OETIFKLTSA-N 432.3098 101.6 3 432.3179_158.1 1240147.066 2185525.702 1388021.41 1190987.782 0 0 0 0 0 0 0 0 70887.19518 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 407632.5553 0 0 0 0 0 0 0 0 0 0 1349296.02 1399820.778 2088486.575 1850310.724 1866780.927 1660555.973 0 0 0 0 0 0 0 128498.8835 0 0 119004.4412 536993.9736 0 0 0 185290.9722 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138370.9224 174356.1073 0 0 0 0 0 0 1853292.741 1456368.188 1586061.091 2196435.457 1972665.392 1909651.464 0 0 158099.7388 323259.3911 0 0 168501.1979 0 0 220751.153 188689.181 0 0 0 176157.5815 0 0 0 0 0 0 0 0 183949.4825 227171.5377 0 0 0 370838.8818 0 0 291598.7498 298652.4563 0 0 0 0 602104.3894 0 0 0 0 1809209.353 1899804.785 1511050.991 1587068.706 1526539.373 1339883.653 0 0 75107.75509 0 0 0 0 0 0 0 226207.191 0 0 0 132575.3098 0 0 337021.5326 0 0 0 0 0 108317.6053 67996.39307 0 125949.6103 0 0 0 171076.4271 0 0 0 0 0 0 0 0 1596376.595 1557207.648 2059006.812 2296067.641 432.3179_158.1 - - - - - 432.3179 158.1 4 432.3387_294.7 4901332.408 3099716.902 1701540.516 1656943.186 1644001.865 1863012.675 5724123.016 6015313.451 5554105.601 5632116.295 5230697.719 5353533.873 5715479.156 4513564.864 5879160.061 5154126.898 5078615.651 5318200.76 5815197.739 6173063.221 5051656.635 4720635.008 5800830.18 5883348.691 2018421.496 2018880.434 5518292.369 4956416.897 4206148.718 4258270.197 5178365.154 5612245.132 5512818.955 5902327.543 5444090.008 3787715.595 5487180.999 5416702.488 6168621.383 5755482.967 4529193.833 4368878.879 3783929.66 3381282.543 1703696.916 1667146.948 1799688.971 1613640.378 2074920.78 2164918.281 1506609.851 1639727.423 1311370.066 1507036.428 4974282.485 5417031.355 5011543.407 5622389.177 5679727.693 5522605.808 5413776.368 4786220.159 4949841.398 4164491.147 4347959.696 4971999.193 5234121.096 5925708.493 5055419.674 5287185.342 5833905.176 4692208.328 1819160.059 1874101.415 5122199.821 6095758.556 4669182.932 5313371.402 4750694.438 4002869.808 4898784.273 4918402.15 4253698.887 5421738.15 4926340.139 5861066.33 4890417.158 5348677.886 4969683.185 4855753.513 5791300.993 5839863.235 1833888.444 1626819.215 1877310.516 1917128.351 2232915.277 3249794.081 1726432.168 1555495.225 1137563.827 1209901.697 4683806.459 5142472.171 5675993.321 5508230.353 4949193.267 6202805.72 4992632.694 4947358.899 4336577.272 3883603.102 3901006.379 4169758.726 4221339.39 4764567.776 5389012.946 4465288.025 4985038.911 5125144.359 1763100.776 1742877.18 5519218.7 5789164.19 5301529.482 4840215.368 5017535.537 4999302.596 5317802.132 5074597.871 4969354.795 5352146.522 5912616.54 5317450.708 5300108.606 5238674.242 5303364.744 5591408.32 5967639.1 5528210.587 1421694.412 1435776.358 1717889.942 1751197.031 3276554.065 2095120.343 1527944.644 1610771.416 1474691.686 1597483.379 4100210.845 4129418.357 4086095.262 4444567.409 4703259.652 4319720.487 3940631.842 4551903.633 4298608.22 4686747.396 4114403.763 3907481.316 4925482.554 4732705.036 4577363.883 5087076.392 5436382.006 2243453.419 2416986.087 5079556.321 4675407.217 5103028.665 5303686.688 5760711.745 6158653.045 6858258.226 5128670.513 6031933.528 5549786.73 6006961.451 6240465.84 6012399.71 6395061.959 7111991.407 5479456.527 2105666.119 2349352.054 2592267.407 2764839.266 3695883.251 3835623.932 432.3387_294.7 - - - - - 432.3387 294.7 4 432.72_56 0 0 0 0 1771323.553 1088190.578 846803.5609 488484.3253 176528.3055 1132842.908 1328222.589 569860.5304 0 622951.2752 0 480040.9111 472518.3322 596378.7459 625963.3065 1041737.028 646650.5121 1461013.424 0 769251.8221 1446054.509 1535001.13 1056225.185 692827.4929 1394638.971 345890.0723 1109978.831 1459557.858 926763.4023 692456.6135 799493.4892 0 296656.4047 0 530246.8872 665479.912 841925.0883 1341454.824 409718.3656 1065842.596 1768080.631 1093618.097 0 0 0 0 0 0 891843.5277 0 1258126.515 1136048.57 853427.2546 1051182.228 1476621.772 828175.1813 1084321.058 1258695.556 1294424.164 0 1493110.315 1132904.034 1343389.652 1077937.041 930548.4174 0 1051110.179 142084.0629 817390.4942 879964.0295 0 0 974821.8876 1199359.401 0 866481.8052 1191284.645 1079501.747 1065031.21 939920.269 1417554.909 0 0 0 946252.8225 0 906585.6669 825565.6576 1482710.661 1220952.302 0 0 0 0 0 0 0 818248.8383 0 1442596.066 0 0 1042240.311 1615248.262 0 0 545728.986 738174.985 1246567.486 957742.3412 744542.7144 1195666.44 0 0 0 514845.5748 420174.7381 578165.4523 0 989104.5175 0 702839.6697 604947.493 1038306.432 0 0 1309343.336 1017781.479 0 1168704.162 0 841115.6101 1194949.057 0 1671511.07 1048255.212 1123211.53 916786.5066 0 0 0 0 0 0 352103.2432 943446.1081 1068318.296 461194.5131 675397.6171 683443.5589 0 216533.3845 1240177.587 0 1026427.801 0 840149.8512 440308.925 1148313.34 826336.077 0 573337.8508 1083881.539 461288.0331 1078962.757 0 0 0 567481.3357 0 0 0 0 734672.2296 0 773415.7546 0 404033.0832 0 0 0 0 257620.8975 0 0 0 719953.8916 432.72_56 - - - - - 432.72 56 4 432.7401_43 0 0 0 0 873861.9993 0 603970.1528 0 0 981414.5745 878907.7223 0 0 719530.8132 0 517815.2531 0 422010.3626 0 564934.9885 0 0 0 639796.428 0 0 0 0 0 663595.5258 299994.2674 0 0 261095.9178 756689.2718 0 0 0 301541.315 0 0 0 899917.6262 824253.0197 0 0 0 0 0 0 0 0 472758.045 437157.9308 426483.5578 455319.7252 901119.972 662732.163 674302.3458 578123.7182 559332.734 521948.0767 1126271.9 0 0 0 665820.8752 0 0 0 689255.5426 0 321016.5231 462543.6486 738958.8334 0 0 493518.3955 769759.7882 200318.8487 614212.7398 826741.1173 640402.2721 0 0 0 0 0 456711.727 390893.434 743231.4133 588187.2172 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 827211.4806 0 0 318191.6763 0 0 0 0 0 0 0 776643.0457 509275.6847 555373.8756 0 653100.1651 0 0 448947.1606 0 0 0 0 339338.6304 0 0 0 726213.5645 543227.8488 0 0 0 426440.0412 0 0 0 0 0 0 0 498604.8833 438857.9979 909723.1551 587931.4062 208997.3598 666853.3365 0 0 0 0 0 0 869637.2669 0 776041.0975 1001836.053 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 0 432.7401_43 C10819;C10820 Solamargine;Solanine;alpha-Solanin M-2H;M-2H Multiple NA;InChIKey=ZGVSETXHNHBTRK-UHFFFAOYNA-N 432.7401 43 4;4 432.7638_30.1 3302830.008 0 0 0 1817063.079 0 4686559.45 5509047.45 2932226.639 2554325.896 2640103.288 3750336.182 6045184.559 3920485.34 4743134.757 5052276.22 5253848.248 5104620.122 6356581.028 4220654.235 4545310.526 1908545.297 5133748.6 3281913.818 1576634.247 2179815.249 4749314.152 4856867.444 4194013.204 2342257.84 4001711.074 4042239.843 4442241.096 4038494.951 4238869.906 3004084.817 4693382.902 0 4993984.397 3539742.515 3056353.498 2785987.808 1708217.637 2578301.275 0 0 0 0 0 0 0 0 5539756.535 5112603.516 3002174.043 5904325.319 2680596.584 4999282.366 5084178.605 6208311.662 4392002.081 4095055.575 1131416.577 4326320.62 3905078.813 3603185.189 4769287.386 3325768.091 4597551.926 3698399.981 6007691.976 4788647.572 4247052.355 3101893.956 5228788.444 3480984.412 4091686.296 4151305.363 2702250.824 3716133.257 5484579.807 4679671.342 4388273.792 3180517.807 4797021.699 4046100.359 5610966.384 3511945.483 4789825.268 4481638.33 4033834.133 4571825.903 1659364.734 1011459.341 0 0 0 0 0 0 4584211.667 4504907.959 3396479.004 5133498.046 3404896.699 3287574.311 4385877.217 4857116.246 5348055.14 1372863.486 3555350.772 5355506.499 1881902.685 4373050.195 4711628.32 5624654.532 4868342.183 3998807.802 3514978.597 3280140.372 3974306.21 3970365.076 4397950.912 4041543.251 5251175.551 3348390.201 5165572.324 3215552.349 2027579.478 4150921.943 3677980.06 5589900.674 3120648.218 6505622.664 3084178.365 3530016.395 5491956.649 6028044.997 2139782.914 3080680.058 1695564.001 2685368.674 1070500.336 0 0 0 0 1640278.712 5688985.034 5878915.065 3388416.623 7219940.113 5876042.933 5510513.362 3603165.965 3948392.431 3532485.157 2635638.478 3667812.071 3889431.658 2491966.493 2776503.926 1778584.919 4189651.11 2168872.416 4623021.63 4210632.962 5273999.943 4798412.46 4224961.348 4267536.45 2680963.818 5131149.294 3104274.863 2316980.455 3090213.065 4549339.255 4451369.691 2643977.06 4992099.623 1907872.57 5782636.228 4166004.434 2500804.927 2588669.064 3268608.268 3242247.659 0 1395709.611 0 2849911.295 432.7638_30.1 - - - - - 432.7638 30.1 4 432.7729_25.8 2916059.126 6720696.932 6935055.623 7623546.402 3111680.628 3064978.486 3039890.018 2777390.483 1888798.711 3476817.118 2780381.413 2074850.801 1393585.905 2978737.646 3046886.856 1862043.416 3952190.312 3101076.142 3312433.471 2289375.638 2455969.499 4290272.968 3291164.975 4061683.886 3292517.613 4226101.284 3881407.01 1862601.838 3249510.718 3405493.804 4161005.596 3028970.116 3091965.28 2759675.327 4301563.361 2442921.459 0 4574460.89 3061882.315 4233559.893 3796392.856 2910795.543 2987124.094 2872486.292 2917419.435 2891114.559 7700175.948 8013179.495 8154925.593 7251441.403 8574966.846 7383780.632 3730381.938 3351979.952 3950066.209 4199565.433 4323905.537 2716121.844 3273738.091 4111235.527 3344660.56 2355003.336 3322520.19 2167971.803 3396394.527 2587570.868 2936055.396 2082340.056 3391486.553 3768778.694 3988101.644 4442349.908 4170612.406 2410342.001 4177764.93 3602231.106 3743330.584 2019442.254 2515508.586 1629207.937 2800383.227 3097913.642 2256195.458 2402000.625 3953438.653 2907034.26 2682659.285 4756422.94 4679493.55 1947220.255 3627768.098 1911843.817 3353602.321 3915766.583 8304897.177 8203374.453 6688733.287 6541296.662 8959043.976 8723271.356 2612681.749 2880667.82 2786591.512 3355172.206 1978193.895 3074435.542 2378297.128 4472064.415 3797900.085 1492175.152 3381706.075 2815383.494 4264925.325 4205200.198 3672020.86 3035632.61 5120307.078 4484949.109 2477125.285 3517407.272 3333043.1 4080945.279 2918419.55 2878489.275 2887097.135 2086568.963 2447374.359 3803016.51 2806816.791 2352978.059 3357364.813 2574611.401 3940725.453 3037011.349 2383955.789 2939019.009 4213494.583 2639477.475 4161872.807 2171360.39 3194680.799 3025765.022 8184951.241 8304136.036 6122441.548 6275966.999 8514657.313 8881279.461 4310735.453 4283129.805 3132426.837 2804398.998 3767255.387 3753665.192 3811435.325 3232784.536 3617558.767 3052871.185 2954761.45 2895997.081 2719267.608 4572256.804 2660417.147 2368476.851 3177669.92 3165542.438 4568874.877 2877844.999 3367949.84 2410235.771 3392845.989 2767993.118 2156580.82 2673296.381 2346107.947 2218218.196 3570629.06 3393351.786 2330317.521 2516708.502 2931626.389 2711239.437 3043162.985 2426469.854 3859690.795 2702915.841 2726082.494 8545992.385 7900543.501 6118859.091 3706085.969 432.7729_25.8 - - - - - 432.7729 25.8 4 432.797_88.5 0 0 0 0 0 396149.7266 633544.9137 379604.9921 0 379524.891 0 0 441126.2764 499779.9151 483039.8749 233006.2021 503606.3339 258675.4112 0 570606.3419 431684.2437 743606.229 0 538641.8118 0 0 376227.4646 0 0 420445.426 603865.2295 0 550115.3758 465701.0419 422051.2424 236591.64 30010.15689 0 580117.0907 513830.8091 0 0 288523.7008 0 0 0 0 0 0 0 0 0 356827.6433 0 322825.6934 672860.671 0 633447.7491 251155.2897 515321.8516 984317.5518 670125.0441 637470.8137 0 326374.1988 372159.4669 462416.3435 273752.4287 344302.1318 178228.8005 554552.0753 556057.4112 416213.8054 417581.4763 273912.7527 364840.7101 263909.8152 517394.2357 520214.9413 469596.5803 652938.307 575568.063 310294.3389 321153.3356 433631.2666 393396.0605 498346.5997 0 335377.1419 239986.0482 413382.5541 345193.6759 0 322917.185 0 0 0 0 0 0 456913.5485 859547.4053 602247.2929 184484.0906 576078.4746 0 538798.0218 0 378737.552 0 474085.2835 281657.7264 286700.1341 451742.0987 355354.6013 413669.1401 347405.9857 0 0 760160.951 0 0 575665.8792 597318.2216 215153.0424 0 0 0 434723.1768 492867.2865 363149.9794 475647.1607 0 484023.0163 260912.9241 534021.1268 433202.6864 720584.2691 335149.5264 284337.8983 116662.4548 325757.8881 0 0 0 0 0 0 492398.648 598031.4143 559460.8108 449045.1636 344975.5047 520704.8985 748436.2986 0 0 0 356785.1319 0 401193.6104 0 0 306880.1912 0 0 496756.6367 292303.5952 0 0 0 266740.2776 276228.246 336901.7762 428231.1284 409322.6472 0 243351.8192 864493.9156 0 0 145429.6587 131943.206 341855.4928 140247.2136 382040.8937 302061.3857 0 0 0 0 432.797_88.5 - - - - - 432.797 88.5 4 432.8159_62.6 0 0 0 2346204.012 0 346868.1175 0 257005.0274 1275798.305 375277.05 289126.4861 0 228363.5596 418075.8672 273259.4899 118154.0519 0 190608.5952 231948.5933 279591.5713 135915.1433 0 0 232521.4781 272400.9942 0 0 0 232170.1808 208068.6934 234173.1989 0 225386.6097 0 0 0 203147.2056 0 0 0 0 132253.3369 0 0 0 0 80183.18174 0 2146974.666 3250712.038 0 0 0 0 257673.7303 0 0 0 0 0 0 0 0 0 208386.9104 0 225878.4659 0 226430.524 0 210029.7234 0 86517.71634 0 0 255791.6314 0 0 186146.0765 0 239608.8603 81328.53259 0 0 110580.9289 0 0 0 0 239347.1034 0 242787.5972 0 229682.7472 0 0 2384235.161 2102078.387 0 0 0 0 92398.22273 0 0 0 0 0 195671.2232 0 0 0 0 117667.3994 0 0 156253.5863 292584.9255 113480.8038 220336.232 93616.9156 0 0 231609.4287 0 0 0 0 0 0 258267.0406 0 0 120868.9136 0 0 0 0 320010.1182 94900.62844 0 0 0 0 2652353.317 2805989.766 0 0 0 0 0 0 131269.9949 0 0 0 147244.6263 0 0 0 148570.892 0 0 144136.0389 0 0 0 0 201626.8791 99217.92443 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1178138.959 0 432.8159_62.6 - - - - - 432.8159 62.6 4 432.8422_169.5 0 0 0 0 0 0 0 0 0 0 0 0 339881.8938 0 0 125162.1743 0 0 0 0 180243.1412 0 0 393074.9059 248957.3468 0 0 0 0 0 121591.1376 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382171.3193 0 0 0 0 0 0 146349.6898 118632.6991 241574.7381 0 0 0 0 0 61565.56581 0 265395.932 251357.6401 0 0 149608.1941 0 0 0 0 324385.8209 0 0 0 0 0 0 0 176432.9753 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90301.75407 0 0 127310.1584 229759.4289 0 0 0 0 0 0 0 0 0 150450.1184 0 0 226876.5713 0 0 0 0 340684.0771 0 0 72607.93657 0 0 0 0 0 0 0 0 0 0 69734.97678 0 0 0 56094.02142 0 294854.369 224221.8589 130311.3926 0 0 264927.2262 0 0 141980.8177 0 304731.2202 0 150608.4121 0 0 181234.044 0 0 0 0 0 0 0 0 74448.59633 0 0 0 0 0 0 0 0 432.8422_169.5 C04367 3-(35-Diiodo-4-hydroxyphenyl)lactate M-H Unique InChIKey=ZPJHINFPRQWKIH-UHFFFAOYSA-N 432.8422 169.5 3 432.8628_28.3 70475423.85 17323732.23 31705301.73 31338120.07 84735695.43 88674953.19 95126248.44 73786944.26 85749123.85 77690551.57 76479787.8 66764601.84 55133029.28 77133118.78 71372042.24 53140003.51 44093671.18 71469787.18 67202721.35 85936920.38 67964877.79 85282733.51 79538877.87 86665546.62 78624483.23 78199509.4 82191171.1 66635364.15 69824458.25 73112208.59 73529963.87 76748353.49 64546014.02 81045698.62 83608767.81 77375382.48 70241972.58 82433656.74 89193516.84 79876282.43 88397707.46 72766984.07 65390195.92 85237484 82225521.44 86952795.67 32500647.89 32779112.86 17684565.09 12408004.25 30142806.04 30529744.25 89659722.85 88208663.17 88188391.64 72886185.19 78185666.46 79494790.42 80911768.41 74160396.12 85554051.44 88837598.86 87235661.21 87736029.97 81032969.82 81567163.71 73108417.8 73969085.33 72993099.05 77205189.42 74725527.17 73569806.65 89709601.38 84942444.35 75192703.04 68212414.1 67725390.94 78317984.13 75102014.55 75933812.25 73139551.92 76953182.84 74938349.04 69717737.45 76020013.91 52109469.51 74794066.61 75265865.61 81622332.23 70770680.92 78970550.68 66749829.61 77883783.85 78824289.41 30243528.61 29081859.43 12362576.87 19797845.43 36211555.58 36823827.79 89742833.41 88218769.91 73770594.25 86743207.05 65676488.4 87234045.86 84834243.47 84512083.01 85365648.44 75646948.51 55147852.51 73646949.49 82509704.45 63298859.8 73498033.63 72421023.93 85993993.13 72337360.42 74421310.07 81197667.79 98478425.35 94440158.68 84405307.25 80215670.34 36163681 58615985.1 85255020.31 76098486.27 58815435.7 40675271.95 75862869.85 67133003.96 65841377.9 79930073.64 70330520.59 83844863.72 75592490.12 76984928.68 81167077.33 82930156.59 85920153.33 81066096 37020058.26 36428642.54 19209502.72 19913087.91 34329856.84 35016364.01 92785509.57 88289683.49 73828335.46 87241531.01 83892896.21 87888656.51 81493945.04 76457895.99 78741948.43 71983675.53 67805524 77992870.22 82846440.95 70415338.97 73285993.47 78206227.45 79215756.43 73693969.48 69900126.72 88489361.21 89551062.71 66155553.59 49073005.65 81146277.56 83101028.9 68859376.79 65418845.1 66046014.14 70043608.14 79516145.82 43703595.98 67400339.42 83223331.5 72646996.32 80816560.99 88334993.39 78215217.75 87656410.34 86830392.83 34762260.94 34699789 18491645.22 64708353.68 432.8628_28.3 - - - - - 432.8628 28.3 4 432.9466_28.7 1422530.163 4214879.734 1416441.385 1137173.953 1088670.567 1504995.213 1134460.807 5170166.922 3004602.288 1964610.787 1612162.856 1466063.154 12669504.29 1785136.967 2803334.368 3182851.308 5713733.893 3871610.435 3212246.263 1825539.135 2265969.088 2664715.615 805027.6531 2084015.44 1482607.324 1394281.07 2756888.637 3852760.053 2698087.986 1768919.543 2246084.508 1186711.163 5148871.686 2464419.942 1800773.716 1243676.112 1391074.057 1057958.384 532147.393 3551995.792 0 2914865.378 2543931.032 2184950.667 1847997.219 1575722.864 1091973.755 0 3368504.337 1175278.007 3882329.766 3413934.611 0 0 1614650.084 2159369.647 2311775.506 3193517.438 4677095.198 2351601.883 0 4398608.638 0 985812.6014 284170.8254 384735.9636 2269288.418 236328.2574 277739.563 0 2374774.117 3574699.437 2135328.361 0 1177423.861 3893136.216 4411770.822 3391730.66 6850969.803 1659955.193 2188792.205 454357.21 5369712.14 3833764.431 3222548.194 7783409.339 4809787.707 422413.3371 291546.3504 1678167.883 3170551.934 1982424.776 1398039.888 0 2290979.285 2922311.307 3479858.546 4068330.862 405729.1369 1055623.296 0 1101900.781 1706953.85 2357613.737 3926748.377 518310.9102 3091263.736 1049793.513 0 468248.5765 4084097.887 1936561.685 2713128.725 3282799.646 4925917.557 2712621.982 2853728.039 1641411.92 1497245.947 2053092.98 0 0 2245170.813 3209309.645 8763704.702 2807585.287 160781.8647 1442540.97 2343202.267 9587915.26 2755427.495 5227698.387 4043534.541 5246815.375 2152689.198 1701958.657 1545279.44 788142.8281 1321938.519 588070.7035 683010.2432 1261097.617 0 2216368.831 2150131.534 2111337.691 285126.7405 653362.2026 0 0 6251911.022 533641.2788 1042698.803 525230.9101 2447431.032 2431668.101 6698518.97 2989452.355 3739997.206 3162484.389 3694880.879 1816832.236 8033148.815 2373356.377 2968422.387 1603065.325 3231506.972 0 2581294.979 4606216.842 6727347.406 1081704.007 3494794.071 2249293.841 6485139.658 3090036.074 2678312.492 1347222.501 2886715.674 1921443.213 1671452.767 1994840.607 1301226.397 0 3599765.466 1306193.812 1201527.848 1475832.068 1582374.61 2456114.671 1511170.847 432.9466_28.7 - - - - - 432.9466 28.7 4 432.9867_145.4 0 0 0 0 0 0 144478.4434 0 101959.7184 51751.86209 0 0 0 0 0 0 0 0 0 0 0 65840.26007 110118.668 66840.88758 0 0 92095.5847 0 0 0 0 0 0 38838.69317 0 0 0 0 0 0 0 33722.62839 0 0 0 0 0 0 0 0 0 0 0 0 76677.58711 81306.20476 0 0 0 0 104437.3042 0 0 0 0 0 0 0 0 0 70262.63106 75434.74317 0 0 99752.43116 0 0 73244.1654 0 53279.96636 88105.72617 0 0 42002.14901 51958.11899 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 62845.39034 0 0 0 0 0 0 0 0 0 0 0 0 0 432.9867_145.4 - - - - - 432.9867 145.4 4 433.0124_36.7 0 18793509.89 27040714.91 26951928.67 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 22224227.25 24892428.75 21729090.99 19779216.6 22770159.8 23835794.4 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 11077413.99 15804059.32 14188508.16 15172599.52 22571504.51 24005429.98 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 14408798.66 17045495.74 11297287.64 18845898.91 23274424.51 24658489.77 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 18109274.62 20288321.65 17165612.44 0 433.0124_36.7 C18443 Imazosulfuron M+Na-2H Unique NA 433.0124 36.7 2 433.0218_35.3 0 6334423.612 14924340.39 14295552.86 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 9113405.686 11119259.82 8341646.248 5670810.764 13582816.13 13596609.29 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 4774199.46 8436505.61 3766409.845 6419380.66 13499490.22 14163229.01 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 1807304.515 0 658886.8898 0 0 0 0 0 0 0 0 0 0 0 0 0 6834326.538 9307215.287 5290953.965 8223297.931 13720964.69 14983624.03 0 0 0 0 0 0 0 0 0 0 0 0 0 1789216.848 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8338821.37 11470317.96 7947648.065 0 433.0218_35.3 C19370 CI Acid Orange 3;CI Acid Orange 3;2-Anilino-5-(24-dinitroanilino)-benzenesulfonic acid M-H2O-H Unique NA 433.0218 35.3 4 433.0998_212.6 1368949.284 0 0 0 278307.3256 1478973.936 1635090.015 385278.4484 363235.9327 378612.2274 504881.1024 2946347.367 375446.5838 496864.7558 1833416.984 411108.4993 2167613.15 446601.0879 453938.0744 840241.2635 335602.935 447702.226 422070.2362 2038133.221 787864.601 858950.3481 345922.8972 476494.2151 314584.3339 856957.9347 663399.5707 545950.3189 372993.6526 417977.6561 470821.507 619384.8356 1439823.245 370096.1099 485619.1398 548166.1925 529797.8142 575707.2149 577932.581 548084.6077 625267.4065 297864.0709 1154833.479 2018961.823 2931113.846 0 0 429701.2116 384041.789 574162.3628 478756.0268 1372443.669 470514.662 553000.2612 354752.2447 1803219.977 311536.1515 443985.8014 464980.8743 941846.3821 361106.6141 510163.4087 2657377.506 596593.8821 335448.444 690398.4561 776963.4089 598360.1029 895129.7539 996262.6028 437229.7067 982070.307 550455.8582 579231.8964 742994.9211 429110.8296 1059433.694 1039600.97 580668.3428 1179513.588 443350.6643 633305.066 520299.9063 759857.1056 784053.1327 952212.0088 704026.709 565174.9366 336355.1098 581525.3283 2523664.22 2449921.928 3794062.281 0 0 0 431421.045 974795.9695 1025478.426 1147610.417 916907.5467 2702668.22 786785.5092 1457905.269 559548.9867 868731.8337 323670.507 98698.98717 1028021.955 59299.76528 0 840669.4493 490185.7768 386220.0529 311953.191 458847.8097 606705.7113 1012375.569 859485.7881 1024297.051 371129.1443 366016.3344 691074.1697 1068053.118 1270007.271 549259.2531 754990.8629 763979.928 1265382.672 1152045.828 1045492.956 721065.2223 953708.8473 747679.7917 1146964.549 1010564.093 0 0 1399747.779 2166621.972 3412171.104 0 0 0 542125.8535 916123.3365 457819.0678 1186934.397 1338046.074 382825.7738 501913.1809 277543.8301 594889.3941 573123.8988 1395390.622 851198.8931 338329.5542 339521.4198 340162.5932 350307.7601 279491.6328 1526746.758 382824.9065 911909.7461 1046300.904 314646.0311 231407.6751 438635.0326 528402.488 4695586.701 2355853.049 862939.1884 1490772.247 333336.9005 1052723.045 2522437.298 462256.404 1271335.711 340191.5009 572162.4278 383021.4791 228650.7451 279274.8248 1126156.478 1431781.693 2163251.846 969974.964 433.0998_212.6 C11601 LDS-751 M-H Unique NA 433.0998 212.6 2 433.152_137.2 159019.3066 0 0 0 1504685.062 1448921.858 0 0 74471.47509 0 0 0 170294.2311 0 0 0 92540.72569 141740.9119 0 0 0 0 0 0 1235791.778 1272271.324 0 91715.99214 0 82453.78707 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1188177.031 1180307.375 0 0 0 2086319.767 1206179.609 1075993.005 757903.9954 776450.4498 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 649581.8699 601829.3551 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 546184.097 522523.1833 801288.4776 821647.2087 1306628.518 0 0 0 0 0 563876.641 284581.1204 0 0 164119.4571 0 0 634457.4857 0 323965.5039 0 76561.46131 537606.5691 1928259.727 0 83310.69282 592358.5121 0 0 0 1922834.151 1634739.791 1206167.043 1355749.429 0 1104641.433 1344676.316 277817.7723 0 327282.0014 977612.5523 0 271672.851 0 0 533875.2842 894983.6491 1150817.698 0 0 0 0 0 0 0 0 0 0 379315.3493 0 0 0 323756.4872 0 0 0 0 0 0 0 0 376859.5501 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 433.152_137.2 C09401;C09469 Eleganin;Graminiliatrin M-H;M-H Multiple NA;NA 433.152 137.2 3;3 433.1615_163.7 0 0 0 0 110044.34 96980.86004 316858.2771 512760.8999 0 0 162738.2916 224220.575 285121.6577 0 120798.8391 0 0 0 0 0 0 0 735380.1218 603955.9725 159449.5674 156084.721 300713.6949 82221.42018 0 0 0 0 0 0 0 0 24111.89422 0 0 0 0 70684.42725 0 0 205547.6113 181092.175 0 0 0 0 0 0 119677.9382 84739.48945 164435.4132 316013.4005 0 143470.772 0 252048.25 195278.6418 0 129531.199 245106.4974 0 57084.96409 244275.9604 953658.6915 0 0 0 0 111382.6984 118575.7954 0 0 0 494729.6004 0 298044.8059 142652.8109 0 0 53437.93709 0 153779.0379 238994.4086 0 0 0 0 274640.2548 54093.28409 80046.91152 0 0 353568.8706 200973.0921 0 0 0 0 108080.2053 0 0 0 0 0 0 0 0 0 0 0 0 258991.8556 0 0 0 0 0 0 0 0 0 0 317721.4402 129404.8359 92902.29384 0 0 0 0 153258.217 0 0 92359.76495 0 0 0 0 0 0 0 0 0 0 0 0 0 709345.5422 85956.01549 0 0 0 0 0 238435.935 134102.5435 268859.7686 0 0 129168.1587 617903.4555 0 301471.4468 81274.02273 28132.09061 0 0 218363.1248 0 0 0 125731.7648 0 0 0 0 0 0 0 0 148768.1026 115976.1828 0 0 0 0 0 0 433.1615_163.7 C17659;C19515 Cinncassiol E;Ptaquiloside;Braxin C M+Cl;M+Cl Multiple NA;NA 433.1615 163.7 4;4 433.1873_179.1 0 0 0 0 34213.69662 0 160162.9672 137691.3706 39775.56913 86991.8423 102258.593 121717.4394 116262.2843 36812.38331 31858.0884 64428.94313 57639.34649 43520.63759 126699.718 30134.24705 121210.1762 51881.58831 90555.25408 100030.5714 134063.0984 352060.4934 87130.33774 110209.2747 87018.87737 113824.8594 115653.521 87820.20629 99891.60161 124839.7527 127768.789 131557.493 6713.814468 105074.746 62087.08959 49581.47313 134155.7054 64976.759 14341.49824 19620.92542 583444.1603 0 0 10809.5088 0 38706.20634 0 11923.347 105091.9533 65776.95436 246672.9941 84065.1785 114145.0157 250761.1669 125500.8805 38568.01978 136857.3595 83544.98285 44423.13806 92666.67799 98928.83248 24751.2058 48547.23932 40756.58788 39926.24017 46095.9632 107413.4875 138558.5897 392693.6623 0 16671.28382 94321.99949 20039.6581 58303.21078 27622.41553 31327.04379 221974.7559 36559.09421 716027.9602 391038.3407 75647.16006 39297.03068 16299.7155 21363.48539 67460.3738 50292.99625 174761.4736 58691.66857 57471.94183 5955.52989 0 0 60406.4103 597593.6603 0 0 43468.93653 0 183128.5602 71437.63235 150792.6917 48022.39442 242310.5539 87172.25107 0 79234.07235 37068.01556 22361.2051 47385.78505 133963.0401 67060.74042 103640.6714 44303.98013 43206.5174 63367.43413 69264.57516 0 20535.20531 58551.5571 239040.8439 90642.82508 56566.40497 84936.01891 52557.2238 380559.2698 50088.54012 71666.03419 281434.4926 71013.2261 132259.7455 30769.14647 50838.54047 61485.14381 26855.5377 83978.67504 36087.99349 0 0 0 0 0 219928.3109 0 0 28705.88644 45578.51736 38034.94637 173458.119 192456.4357 160985.3963 232205.0175 33247.14406 194153.064 21387.51618 40352.29235 7239.073561 54992.9532 61136.96918 163237.4035 46704.08541 45470.05512 0 262582.7226 351601.9131 0 18796.18324 67750.55264 152333.2453 22787.07119 78073.19644 19518.82929 50025.90504 0 3890.465062 0 3440.934789 293037.7452 111814.9735 286671.3598 11441.6589 53943.17805 53805.31338 0 0 0 0 0 433.1873_179.1 C02673;C09226;C17439;C18590 Desacetoxyvindoline;16-Methoxy-23-dihydro-3-hydroxy-N-methyltabersonine;Deacetoxyvindoline;Mitragynine;Dihydrogeranylgeranyl diphosphate;Pymetrozine M+Cl;M+Cl;M-H2O-H;2M-H Multiple NA;InChIKey=LELBFTMXCIIKKX-BVJUKVBNNA-N;NA;NA 433.1873 179.1 4;4;4;4 433.2148_177.8 0 0 0 0 0 0 149841.7017 140633.2496 97953.82407 192731.864 136980.2837 197041.5416 184323.8345 201336.377 198430.8254 159544.3072 147153.6013 167337.207 236346.4705 191749.6825 344757.0199 220686.224 311252.3568 276446.2856 0 36599.5215 304599.2493 316191.7708 310296.5616 557675.3077 409865.1216 355322.3619 278887.486 463264.084 487139.1749 575156.6776 421022.741 653102.167 468733.108 627643.4291 173212.0376 230607.4585 167663.0303 193941.1558 0 24188.20126 277246.4725 89170.14369 0 0 0 0 0 0 297811.818 0 0 184104.7904 148704.9804 231004.4696 119818.7396 0 62854.19906 220195.7811 274998.1669 306013.2023 165475.7531 799269.5986 239138.0911 302220.5703 266729.0198 325097.0323 0 0 275618.4572 385380.647 256742.8675 464411.884 333142.8227 392696.9449 361433.2721 427277.8675 274027.5951 411073.1748 218492.8497 227661.1571 232913.2956 327353.5336 379600.4799 369555.9473 242798.8462 368685.9772 26807.25424 33105.80687 0 0 203999.9497 0 134061.3458 106044.8638 0 0 434757.2244 262671.5549 309400.2646 437882.8194 305660.5752 286667.6532 281412.5532 275150.2417 269254.9362 143545.4765 327149.0411 188529.0945 281545.0428 344936.0172 173222.6726 186432.2284 381092.1502 182529.8282 0 0 524147.115 299823.7779 210054.7929 209961.2281 615722.6011 322312.2021 464773.3812 175991.8996 327372.436 533206.2151 386060.9953 210290.5181 460011.9743 406691.1797 301754.0649 207202.3973 491368.5008 276055.4264 0 0 0 90702.41834 0 0 0 0 0 0 229179.0312 0 0 232939.5347 0 168724.2593 371897.5542 176611.488 283634.6515 150442.2781 258490.8626 180749.7946 206944.3584 436916.3265 173489.8382 175756.0314 168711.4259 0 247269.7633 151934.3972 205918.1547 222179.4993 145046.9229 169100.1845 276038.8352 217125.6381 209550.7935 444207.5839 440940.5409 196385.5884 255781.1342 159673.5721 278622.7336 262056.6738 511066.8556 0 145411.5796 0 0 0 982591.8529 433.2148_177.8 C07489;C10614;C11189;C14446;C14947;C15046;C18914 Glutethimide;2-Ethyl-2-phenylglutarimide;Securinine;Hoechst 33342;Hoe 33342;Tris(butoxyethyl)phosphate;Tris(2-butoxyethyl) phosphate;17-Propylestra-135(10)-triene-317beta-diol diacetate;Pregna-51620-triene-3beta20-diol diacetate;Pyracarbolid 2M-H;2M-H;M-H2O-H;M+Cl;M+Cl;M+Cl;2M-H Multiple InChIKey=JMBQKKAJIKAWKF-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA 433.2148 177.8 4;4;4;4;4;4;4 433.2291_175.6 43909.62056 0 0 0 28865.41592 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 42128.34372 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 62074.94317 57725.01839 0 0 0 0 0 0 0 14278.211 0 0 226699.6113 0 0 0 0 0 107375.1519 0 0 0 0 0 0 0 0 0 58874.51118 16562.71796 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 76916.42677 0 0 0 0 0 0 0 0 68348.14829 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7515.546522 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 58077.99295 0 216189.1528 0 0 0 0 0 0 12715.19602 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34852.41965 0 0 208783.9241 0 0 433.2291_175.6 C07872 Diphenoxylate M-H2O-H Unique InChIKey=HYPPXZBJBPSRLK-UHFFFAOYSA-N 433.2291 175.6 4 433.234_171.9 39676237.91 59870329.59 32432618.45 32566035.74 416166.6929 307107.0139 0 0 201387.163 0 0 0 0 0 0 0 0 0 0 0 0 0 0 995651.9711 242687.8623 231812.6716 0 0 0 991234.6895 0 0 191256.679 77067.05023 0 0 0 0 0 0 0 0 0 311320.4597 189458.9892 214390.0152 33895647.07 31510624.32 61485626.77 51614087.84 44824208.95 44317071.38 590273.8721 422832.0271 0 0 876724.4266 0 68143.84675 0 59575.78483 190133.3117 4100023.36 121256.1904 145198.2681 40544.90728 0 1050036.531 0 27490.25844 0 0 341745.9879 314312.8095 39576.83329 48776.84773 213745.707 0 0 0 110821.3389 69105.84958 0 0 0 34381.20852 46746.87274 396336.015 0 0 0 0 375440.1876 387735.9415 40662595.38 41492382.7 47229290.72 56877929.94 40135533.81 38326490.61 1131144.868 1172488.405 559345.9342 856835.4113 552525.774 0 661035.5571 0 0 715128.6955 0 533747.8896 524484.088 0 575892.1453 684457.9243 598737.5511 708980.0322 0 741255.4135 870848.8864 872173.2906 736985.6722 602990.743 848562.5325 839639.4668 0 1895400.906 869374.4042 646229.2985 0 585289.4755 0 0 656181.5998 0 0 536079.9927 879895.5057 605124.2535 943383.7072 948129.0733 36518189.64 38786608.85 58706693.2 51385839.69 33532523.83 33584570.71 0 0 0 0 519293.7168 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 0 0 0 0 0 0 0 31458020.02 33750974.05 53702791.08 28739868.48 433.234_171.9 C03630 Oleoylglycerone phosphate M-H Unique NA 433.234 171.9 2 433.2425_199.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 518444.5976 0 0 0 0 0 0 0 0 0 0 0 0 0 443200.1159 0 0 0 193414.2448 0 0 0 0 196541.7893 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278837.0305 0 286090.6139 130109.7594 0 0 468708.1464 0 0 0 0 240970.8249 253045.8063 0 0 279831.0979 281564.3271 253644.3303 274602.2738 234750.0494 0 0 0 230937.6941 253100.4988 0 296591.072 211949.9802 273781.3991 122590.0387 0 219533.6715 0 0 273673.3164 275508.4427 0 0 0 0 0 0 267351.6237 531160.1313 442498.8443 0 268379.9954 0 457094.7772 229516.0804 102403.8169 323180.3245 106579.6419 286468.9614 278947.7905 165923.5498 294629.8312 266981.1505 444845.314 109527.5292 323884.0353 329776.4629 306282.8974 297945.8906 213118.6143 316622.2585 335875.1505 414008.3881 149219.4131 255910.2565 164642.0598 206011.6371 327414.5132 166048.2263 312381.1666 596975.501 99050.73114 229617.1185 343162.4483 209032.7405 301119.4925 190683.9621 200459.7688 463428.3837 0 0 0 0 0 0 551961.3655 320821.796 353109.2304 280233.2798 326351.2108 235581.2723 0 188644.9871 466024.8872 538578.7102 233236.4575 180668.4632 220230.5015 224031.9604 174495.4561 167588.493 327752.1785 249644.4166 225502.0817 510911.9727 363689.9502 238063.2896 157141.2197 197815.0179 219402.426 169478.3964 370365.3703 263620.0694 125612.4863 243566.4128 401011.8983 242208.9698 245706.639 306934.5183 200306.3145 355118.6613 174980.194 239103.0237 524080.76 0 0 0 0 433.2425_199.4 - - - - - 433.2425 199.4 4 433.2574_95 520849.1281 0 430769.4302 438366.6617 0 0 62186.91097 0 82971.24035 74441.39404 0 189207.8132 102938.3759 0 0 62369.46098 81525.91004 0 83668.56085 0 66004.70646 0 84061.0605 91278.80718 65782.25574 69786.88244 76601.85461 87818.57682 94367.43011 70489.68287 63470.41224 65886.03183 64914.54381 116786.8322 83106.526 215604.6136 70049.91886 68900.16202 71371.95085 65736.53262 0 82331.11657 64625.82025 79667.18785 65405.68212 68644.83175 315868.4103 470296.8167 0 361623.3368 223606.9556 292860.2243 26885.77177 26830.718 57786.09931 34660.51133 24977.87866 0 28363.07064 45860.8794 0 0 54993.79405 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 53573.7347 0 59440.44454 0 0 0 0 0 0 0 0 246510.6892 222998.2222 275585.636 197618.9754 202035.8878 279670.3164 0 0 0 0 119204.3088 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23260.58903 0 0 0 0 0 0 0 0 0 179837.2376 195995.5394 202321.5314 212470.9209 149064.2685 196470.5146 0 0 0 0 0 0 0 0 0 40223.63188 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280527.8572 157170.2895 224469.7534 264012.1635 433.2574_95 C03017 O-Propanoylcarnitine;O-Propionylcarnitine 2M-H Unique InChIKey=UFAHZIUFPNSHSL-UHFFFAOYSA-N 433.2574 95 4 433.2603_205.9 0 0 0 540831.0682 0 849064.2005 779030.8237 822536.3321 1376494.074 581919.4309 1240892.755 919379.2255 1046002.511 1200799.059 1267390.367 1798622.712 1268610.397 1403087.349 1481417.998 1627465.658 1571684.208 1606576.536 1484775.528 2035111.444 1823904.744 1864259.175 1995865.363 2100607.306 1979936.005 1996337.891 2107715.249 2185911.526 1969260.075 1953157.19 2120068.166 2074515.035 1541108.705 1889879.363 2101930.118 2220071.925 2237645.342 2196501.139 2154273.503 2146533.742 2179224.053 2148797.16 652445.8031 1288894.399 0 960260.268 747368.2195 948263.26 977076.4947 1114384.286 1264025.753 996828.254 1488288.71 1456437.548 1475993.076 1443136.986 1513300.335 2112703.429 3393871.595 1878626.727 1560689.531 1729862.433 1355354.735 1767280.329 1762271.854 1238579.504 1792269.763 1946732.033 1811402.397 1839616.162 1823995.071 1805995.121 2052465.731 2007982.585 1920314.459 1973832.451 1987353.336 1986792.225 1912144.422 1567395.923 2012421.389 1994332.676 2029647.196 1947250.982 2307208.456 2118919.087 951602.666 1506899.542 2011599.694 2051583.169 748684.137 789257.8886 760783.8569 221562.135 132120.6389 228386.1715 1072176.446 1305720.687 1429414.828 1552667.322 1588192.467 1633932.899 1294869.39 1764957.992 1809098.618 1695565.882 1632386.013 1716995.534 1711183.565 1714846.635 1725970.875 2130854.191 2018720.163 1929612.067 2013632.726 2051175.591 1964086.818 1947355.877 1948402.744 2015657.181 1929541.506 1939817.733 1974175.417 2092493.461 2063166.125 1896358.34 1966281.261 2017093.415 2057118.418 2174655.483 2106449.757 2106223.962 2046103.227 2154530.886 2056665.867 2330472.132 2117506.964 2093954.713 659051.3014 501120.7134 546534.0002 418249.73 0 322692.2861 1055588.288 1248164.883 1309456.399 1408294.982 2156826.2 1949273.01 1843491.988 1729105.826 1921117.12 1819490.614 1712637.614 1868785.48 1844110.829 1759134.089 1725548.915 1804256.493 1870251.973 1817757.023 1930989.254 1809220.975 1843914.917 1959341.055 1888856.964 2122152.895 2103089.382 2003505.438 2063960.367 2034680.754 2109765.32 2243742.909 2199868.355 2078368.37 2219565.664 2181742.225 2157019.718 2113274.076 1639328.213 1774140.294 2176538.762 1301128.524 781206.7715 666512.6844 720718.7917 433.2603_205.9 - - - - - 433.2603 205.9 4 433.2782_51.8 734775.1157 174785.7999 633272.9686 561948.399 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 474674.2913 673543.534 0 139794.8635 258920.7521 474405.3342 175890.9036 90957.43318 1114289.658 0 0 773852.8443 0 0 0 200731.7134 0 0 597119.7322 24416.86908 63316.31047 0 816241.4313 0 904157.4264 0 0 0 0 6281.771431 877309.8711 79338.7194 0 0 0 495895.3021 646119.9043 0 623947.1461 0 0 0 450051.5412 0 0 0 0 0 311129.4343 323409.1857 136485.7812 241711.3426 346860.6301 602919.6201 6130.800456 0 0 784230.9667 46172.65377 0 0 455452.4052 7204.439898 7980.321261 168911.9544 646382.9703 402187.6572 0 92095.03478 0 0 4264.176054 0 0 0 0 0 0 50664.68034 0 140114.9388 0 6691.331982 0 21490.60816 0 0 0 0 0 277848.1337 19168.40613 0 0 0 0 529494.3957 334302.9617 147613.5704 0 352206.1806 235990.4479 23944.24212 0 0 1059398.364 552179.4414 49538.63568 0 0 27003.68912 0 0 0 0 0 0 40082.99325 0 0 0 0 0 0 0 0 21142.39229 0 0 0 0 0 0 0 0 0 0 0 0 0 26809.04946 405249.4111 378013.9569 158182.966 636035.3305 433.2782_51.8 C05341;C15699 beta-Alanyl-L-lysine;gamma-L-Glutamylputrescine 2M-H;2M-H Multiple InChIKey=PLDCWKCPEXNWJH-JLDDOWRYNA-N;InChIKey=WKGTVHGVLRCTCF-ZETCQYMHSA-N 433.2782 51.8 4;4 433.2788_182.8 492462.0361 162684.5331 86972.68174 316189.3405 0 214849.9326 228045.4157 195295.7325 0 0 207983.0918 274457.4405 0 252597.9738 321714.4733 248713.082 269095.9705 275017.6707 273286.6225 294941.1611 223995.9287 231604.1477 287976.4023 316957.7627 0 137277.6416 211567.8186 142280.8954 249633.5101 593088.9748 243347.7652 0 250628.7754 170488.0051 218385.1177 863373.7902 259277.0222 240792.2251 257319.2475 250505.7952 104001.6497 0 133834.0796 196495.4596 0 57519.68361 105088.6548 751362.2662 0 277028.1047 246666.6632 850595.1578 358969.0914 0 312879.5199 0 0 77540.1751 80546.68372 158833.5838 298269.8516 293654.3249 254511.2358 250887.4706 90389.5793 382587.6369 405932.3877 327588.2741 231196.9869 398230.7587 94132.46415 376946.7784 0 138644.6022 124427.1265 360622.6892 412838.983 323531.3464 265158.0087 295897.7456 456185.1921 295773.5723 197011.8034 215052.2991 78956.9774 364181.48 312958.572 189069.7692 136634.0064 240543.1895 0 0 0 196992.1306 253281.7763 147918.0696 251969.2939 281588.5159 22460.31391 150604.3705 247047.0577 0 493359.982 285522.7862 496257.3708 181988.5968 101364.7057 101057.5277 193890.3125 490275.7453 102981.3141 218956.3378 81108.64468 169479.7498 199871.1906 385565.6595 251768.0824 326971.6392 83645.54149 98571.20435 158342.1176 42393.99992 242942.382 450308.2228 520902.3654 192221.8849 176567.5151 488876.877 537832.7821 459244.0388 91720.11309 87969.2029 152078.9745 0 0 291863.658 148041.5641 234150.5635 249977.5808 516889.8681 0 161588.7874 0 160262.167 0 0 206969.0348 167463.7594 0 0 75361.56697 181134.7365 399226.8962 235227.362 0 137544.9778 540350.0131 784521.0749 290614.0604 183725.3975 215894.8683 260419.6543 85092.05634 371937.3422 227104.7173 81141.50784 249541.3931 0 256620.2277 177460.0221 139164.7698 376046.7678 114577.3843 100826.3398 232685.1186 375904.2395 0 218824.4532 611613.9424 351877.3255 0 248230.9713 0 231228.815 0 0 316400.5699 243680.756 204294.7432 0 674617.9389 433.2788_182.8 C05341;C15699 beta-Alanyl-L-lysine;gamma-L-Glutamylputrescine 2M-H;2M-H Multiple InChIKey=PLDCWKCPEXNWJH-JLDDOWRYNA-N;InChIKey=WKGTVHGVLRCTCF-ZETCQYMHSA-N 433.2788 182.8 4;4 433.2968_236.8 0 826122.8533 0 0 1408287.778 1681000.828 1498231.157 1444626.271 2030005.961 2281067.936 1845577.549 1966143.638 1655672.499 1862026.951 1545720.983 1640008.484 1644844.591 2045897.533 2093358.914 1607353.039 3052363.585 2298185.259 2748763.922 2920652.483 2328421.333 3722926.926 3559839.859 1733565.907 2814762.749 2243228.727 3278569.727 2438695.748 2356703.159 2409946.694 2421407.231 3939392.903 3426662.28 2417616.725 3571403.639 3822941.798 4009662.106 2337970.815 2747364.343 2532275.821 3440997.828 2535205.087 3240657.827 0 2787015.05 971162.8725 2291121.953 2115163.212 1518423.959 1773828.651 2272495.86 1447860.748 1872745.148 2221445.288 2045387.707 1464287.202 2298950.91 2437774.72 5369099.426 2999265.251 2583310.191 1691829.796 2530422.264 2220476.063 1225380.744 3083279.22 2615552.401 3286274.021 3581890.81 3537572.193 3468182.273 2593132.841 3347774.853 2595648.164 1557837.827 2315101.517 2382792.757 2358092.006 2849356.808 3609636.405 3858818.369 2329312.923 3159434.919 2175190.477 3345841.29 1580040.542 3206182.422 4000062.42 3239958.328 2923168.931 447123.3329 122989.7782 1540498.521 1739864.448 587498.4632 1831228.913 2811271.647 2390597.179 1675561.697 1629846.828 2087706.939 3161997.536 2030841.736 2075576.61 1426569.126 2427280.398 2395140.85 3056716.113 1730386.365 2507284.938 1984562.464 2102105.061 2212210.111 3042144.028 3011857.28 3813863.864 4061260.536 2334331.112 2136287.54 2966314.876 3650467.767 2062962.721 2322890.044 1978911.245 2889183.852 3332296.719 2826396.757 2121975.351 3071015.427 3096159.968 4046442.929 4068487.892 3174809.939 3093422.088 3086833.091 2408555.084 3362619.697 4082744.689 1475978.517 918729.2335 615994.9903 672293.9731 593182.5447 1430580.04 2033634.366 1361833.315 2737374.497 2197183.841 3411394.156 3565162.605 3438268.705 2462388.127 3147896.472 1615886.375 2436709.759 3306195.231 2728433.945 2819667.192 3518035.217 2603387.079 1884812.232 633254.7618 2070475.332 2877222.491 2740072.584 1883474.297 1769221.628 3279535.164 3432042.108 2704634.876 3856230.65 3798791.451 2271623.205 3879986.346 2233974.823 3987090.223 2995158.649 3934053.333 3573764.64 1679476.798 1860373.419 3794045.337 3345495.206 1408515.606 1689188.798 1389385.956 1801145.105 433.2968_236.8 C14323 Butylate;Sutan;S-Ethyl NN-diisobutylthiocarbamate 2M-H Unique NA 433.2968 236.8 4 433.3055_210.8 483321.8715 402631.1121 0 126641.9778 260747.62 208135.9749 862291.6094 825609.7948 808421.3909 778363.1392 737930.9939 760919.7891 928614.7391 698532.6918 937861.6241 726418.7605 753170.2666 808936.7387 818002.9582 904320.1581 719449.1843 716856.2879 825781.8572 910054.8719 203851.4114 199602.939 826576.7016 780907.5644 697699.658 729665.2842 839901.2556 877276.3557 833054.641 878589.0659 892963.2005 600067.0473 915368.4525 974560.4351 912172.4984 925316.3868 531042.1184 563288.7099 494528.5892 456728.369 168208.0564 170634.9755 220129.1437 0 360189.8235 451655.724 243626.9825 312859.8346 212748.47 173065.8362 1025239.481 862508.224 761761.101 822294.37 889741.299 765777.9052 754185.609 605325.0469 724051.2921 574752.1079 511934.5922 636762.5589 763827.986 1099780.392 706318.7731 687380.5305 761970.6649 615453.3199 123133.09 167825.2762 704991.6974 844380.4577 624353.9381 876697.6508 676469.5606 531848.038 795939.0267 802467.6739 587950.736 812805.9981 643631.3819 857767.2059 707762.8147 746797.2624 713998.5597 691922.7066 765836.8755 917670.3211 160761.51 175514.8099 246441.962 280639.3821 584132.2864 636731.048 151452.302 435876.8037 64667.49591 0 723945.6948 817043.506 916627.9601 825282.5382 744973.3663 953478.1762 687206.0664 814986.8755 611333.9122 502222.4048 491694.0576 562897.5102 583055.4921 747285.1992 780395.4502 494913.6101 655039.0632 715986.3844 157105.2838 143558.5435 767726.9061 822887.1391 822514.8439 609134.6686 704881.5801 737686.5891 935448.3816 782643.7327 691512.981 741964.4807 830875.9729 832619.3551 860342.8353 686072.1674 770347.9842 805879.6549 839731.4939 860576.5205 110571.8905 106932.5051 0 0 482534.7958 446376.3225 263696.6852 179061.2736 259769.0745 215188.8115 685105.532 740591.4304 614749.2222 894085.5805 730698.3114 640661.5418 638215.7787 835157.1263 657172.9445 791445.0068 585591.1325 525745.9341 763980.3209 929594.173 669306.9409 820776.0582 782336.171 264817.8386 229400.2534 601617.4802 583454.6038 547988.4178 634356.7809 641321.9407 818085.8617 864911.2904 686706.9756 857314.7968 1658919.5 684964.018 734095.6017 760776.9573 699945.9253 865377.7627 701013.7131 157812.7237 228171.8923 0 0 416136.627 677981.2284 433.3055_210.8 C16146 44-Diaponeurosporenic acid M_[+1] Unique NA 433.3055 210.8 2 433.3132_101.3 472393.7168 949745.9638 500743.9731 564822.9357 0 0 1555.629653 1611.042407 18050.40761 1740.586767 6879.716891 1627.034008 0 0 7030.707351 1490.17566 851.6273374 30457.65813 0 911.5028645 1049.476905 0 1638.562836 1371.912197 812.5780807 1269.268436 1568.274174 1400.920216 38222.13797 1045.386031 6603.76881 677.5792215 0 1334.97036 1356.292494 1421.746486 0 1422.490282 1229.103486 0 0 2245.127958 47943.17153 7657.230982 0 0 361425.1505 254893.5714 888930.0315 870323.1305 575408.8924 531776.9122 33428.97702 2909.589664 10652.78766 3244.714814 17884.87873 14431.98082 3197.895859 4720.743963 20248.00386 0 0 0 4576.590866 0 0 4515.808363 47604.85297 3604.481518 9412.085358 8654.357539 0 0 0 0 3158.469371 0 0 13418.80221 4171.237285 15023.99418 4057.270092 4572.278594 78752.59998 3754.795004 4385.002775 0 3906.340568 0 0 0 3621.319914 3789.90922 595859.7403 314453.592 778211.7656 708211.8303 367782.8325 380153.1919 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 63628.14936 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 438093.2674 581033.3237 963122.1359 773346.4709 527524.3068 439869.7468 0 0 0 0 0 0 72561.42004 0 0 0 0 46368.35914 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 455866.9752 374899.2262 758261.0804 773941.2379 433.3132_101.3 - - - - - 433.3132 101.3 4 433.3149_215.7 5287441.775 3342021.536 2160583.649 1997478.336 2398061.725 2458190.269 6917291.79 7349658.711 6744726.859 6321270.027 6603277.602 6315795.236 8690080.105 5901976.44 6401532.432 7211117.556 6426953.457 6846967.394 8041278.096 7757554.944 6680213.371 5261012.63 7438401.161 7460836.501 2273340.267 2293729.208 7276992.547 8091597.553 6027252.261 6618895.295 7158202.632 8594989.191 7075112.931 8066503.897 8036951.627 5638927.008 7681627.526 7910236.26 8033135.319 7975875.97 5172338.095 5877725.148 4681940.596 4448137.705 2144604.746 2093308.708 2263440.475 2118804.093 3316222.955 3805657.305 2348231.66 2238837.723 1994609.398 2035881.223 7881281.325 8945369.777 6949470.887 6527774.065 7224047.231 6805310.536 6824336.277 5436507.744 6257804.565 5365081.192 4915584.359 6427924.48 6789486.206 8724127.679 6156382.674 6364291.652 7225636.709 5815854.89 1920144.785 1874246.743 6369814.317 8053126.769 5940021.725 7975576.545 6440816.862 5461931.023 7287396.947 7410767.722 5471285.166 7199997.684 6141435.418 7831312.282 6559036.143 6551356.896 6489558.352 5866823.411 7172227.613 7867285.115 1894651.058 1720461.465 2277245.846 2239492.447 3666473.207 4383575.368 1588161.15 1692704.711 1677418.486 1943587.115 6772203.429 7227430.892 7545335.34 7657180.63 6519985.012 8115635.764 6539396.965 6976582.114 5611634.571 4823766.75 5291255.753 5065716.572 6019152.706 6822496.206 6827036.104 5553820.267 6125396.833 6618563.678 2016320.631 2029550.759 6961752.708 7577018.264 7170132.868 5979264.667 6596360.371 6525213.421 7838599.836 7447661.701 6668420.959 6811641.62 7302336.965 7601284.639 7107970.579 6725963.796 7108557.801 7135153.381 7437035.935 8064641.355 1736645.075 1508070.546 2136595.756 2087962.537 4506275.654 3455670.581 2485357.856 2413054.179 2395422.745 2458345.799 6629546.119 6402524.376 6213334.895 7721111.735 6744677.942 6350505.17 6333764.386 7243637.286 6391834.887 7072491.991 5730878.436 5146616.708 6199339.198 8961829.166 6096960.197 7843382.632 6784227.198 2701036.94 2613374.9 6290191.861 5900954.866 5176539.036 6132972.491 6092415.736 7634353.375 7633508.539 5875030.167 7273905.955 7947367.242 6469971.296 6811703.705 6824674.671 6341398.174 8139324.505 6759081.766 2236920.149 2171136.841 2734933.361 2735036.759 4326204.382 5762765.744 433.3149_215.7 - - - - - 433.3149 215.7 4 433.3298_244 1226248.918 821334.8891 537243.808 377889.0253 791476.1324 1008062.387 1070389.055 1399329.161 1658755.248 1053154.784 1669683.555 1518568.197 1769671.325 1487130.475 1165493.603 1336151.55 1552322.418 1396962.236 1223966.479 1708021.302 1542436.478 1454166.498 1473661.135 1643611.04 1869879.632 1850067.603 1303566.805 1300460.253 1415145.637 1581272.385 1212160.398 1283448.612 1586319.82 1492753.134 1611321.995 1504711.631 1584726.584 938989.442 696034.5932 575196.2328 726056.8026 824934.0835 598860.3411 542544.6992 927699.9785 824203.0179 345407.0335 391421.1589 499130.4042 0 1488456.887 908427.1386 551164.3613 505221.68 957053.0211 1581501.421 1323731.123 1124308.668 1416695.533 1178078.601 1253725.578 1238574.557 1025995.045 1010142.034 936430.244 970961.4187 1509996.521 1407543.039 908429.3566 1362735.409 1001468.069 1143260.752 1743956.251 1645038.228 1171307.662 1406262.156 1253713.933 1169396.873 935406.0917 1610280.265 1133757.817 1182576.109 1048192.588 1062876.724 1188293.507 899958.8913 1289226.564 1065391.359 1335241.884 955869.7289 1025840.896 1802776.523 1407353.402 1244764.384 701733.5909 685684.8428 756737.8292 1038301.539 816359.4104 1160751.056 263851.3136 321997.9245 461517.4354 1243699.997 1219044.803 999624.4862 1228026.699 1072043.307 980252.2869 1194476.72 1047117.266 1206587.273 1056364.153 1054776.4 1092634.321 1235300.79 1212423.675 1247747.34 1358640.444 1227763.171 1751731.972 1527747.505 1425337.79 1233447.313 1088034.302 990822.6677 1502269.52 1196687.423 1253824.577 834960.0598 1185290.59 1348197.435 1336708.368 1376492.968 958936.5722 1172360.906 1149076.056 1131934.324 1186200.492 1039075.285 1665994.764 1411113.161 1134849.231 1197040.989 1160598.796 1127129.643 926515.9835 797511.4041 701932.3903 722101.9302 512140.9948 826769.5031 1663528.735 1152421.161 1364796.987 1295446.959 1040023.139 1275950.691 1260416.742 1087567.93 1374491.856 961490.8045 1066013.496 1490892.984 1006907.424 1092324.053 1367504.684 1747413.153 1720467.067 778118.0137 716475.9112 810163.555 1054432.127 829625.7335 876270.8003 865896.5722 779631.9619 1218454.749 1132184.66 784444.0892 702215.4566 741734.5573 1135235.688 1083426.031 1603038.378 1077408.589 1111178.704 2132922.075 1684413.55 1803031.118 1937484.571 433.3298_244 C01301;C04554 3alpha7alpha12alpha-Trihydroxy-5beta-cholestan-26-al;3alpha7alpha-Dihydroxy-5beta-cholestanate;3alpha7alpha-Dihydroxy-5beta-cholestanoate M-H;M-H Multiple InChIKey=USFJGINJGUIFSY-XZULNKEGSA-N;NA 433.3298 244 3;3 433.3418_294.6 580472.8755 278910.2726 0 46544.52214 45016.8331 65895.72723 789879.3831 694402.5566 713544.8837 685114.5636 617957.0162 642951.4279 693956.8017 536502.5392 730882.5555 570301.0087 616372.8521 722931.8273 733468.9523 817382.2402 582738.876 523336.7009 717225.4641 774184.7367 61646.26043 53731.16718 711981.4006 553159.0109 493497.8462 397505.9039 643882.3907 632923.6917 636272.4217 760516.8275 703495.8301 377039.6751 654295.1116 672604.4719 797788.7493 631401.8888 506172.4313 415677.4969 325393.1905 220202.3426 0 53154.9629 87641.31405 0 91816.32927 83599.78945 518999.6079 0 91670.14894 143237.8082 571189.2139 414886.5251 0 657291.1997 738144.8092 599997.3596 619982.4034 543044.656 559891.1377 460924.197 442330.3919 527624.1139 522417.9126 605649.8678 655847.1088 438214.3324 682201.1007 540907.6149 0 245723.6861 638940.3009 1171538.115 435607.4947 606888.9565 442566.358 401065.1603 463356.9964 586819.5628 449667.7618 504821.3578 396051.1485 702204.2958 447508.2987 568493.2216 401952.4354 485634.4344 284340.1721 239862.7057 67326.13936 67708.11609 0 0 0 350573.3176 0 0 0 0 552316.8267 440958.8815 472588.4706 538279.976 554031.4793 677677.2699 603182.3007 476405.7382 410737.3836 413083.8289 483296.4608 269256.5181 1101177.032 436466.8802 545036.648 469253.2623 385473.7035 461151.9771 154206.2075 205479.4342 494639.9777 466463.9647 471439.1456 565091.959 570317.3179 349546.0943 637343.9148 623525.6897 604814.9919 495315.8316 364867.4409 469380.0316 577840.9533 543342.1591 491060.5659 410422.9809 0 405773.7782 0 0 0 0 413543.4842 0 0 0 0 0 464532.0798 350683.0952 281699.5015 198307.8123 405609.0722 375385.5959 303956.2706 408817.0886 349298.2923 523665.7992 437241.0831 187341.5522 425332.0529 612823.8991 320998.077 447559.5946 487796.4438 179616.5328 272249.5675 535238.4648 600864.408 818721.7455 494742.3164 487290.8352 1084822.733 547228.6821 546917.6729 1031977.895 695150.6627 529898.0992 903571.3061 821417.1588 710399.6072 607671.3881 688300.591 0 440395.1413 0 0 0 388321.2063 433.3418_294.6 C05108;C05442;C08817;C08821;C08836;C08840;C11522;C15776;C15782;C18193 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;4alpha-Methylfecosterol;delta7-Avenasterol;7-Dehydroavenasterol;Vitamin D5;(5Z7E)-910-Secostigmasta-5710(19)-trien-3beta-ol M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple InChIKey=CHGIKSSZNBCNDW-GKBRUXRCSA-N;InChIKey=HCXVJBMSMIARIN-PHZDYDNGSA-N;InChIKey=OSELKOCHBMDKEJ-TWYKRBRKNA-N;InChIKey=OSELKOCHBMDKEJ-WGMIZEQOSA-N;NA;InChIKey=JZVFJDZBLUFKCA-CMDGGOBGSA-N;NA;InChIKey=QLDNWJOJCDIMKK-XLFBYWHPSA-N;InChIKey=MCWVPSBQQXUCTB-OQTIOYDCSA-N;NA 433.3418 294.6 4;4;4;4;4;4;4;4;4;4 433.3428_227 675579.2061 0 0 0 0 0 0 98437.06607 217637.0555 0 531349.3915 517956.8066 0 0 0 0 0 0 0 280928.2536 2461216.902 0 0 2081419.916 0 0 1009176.212 1352681.216 0 0 1608664.76 0 0 2139486.845 0 0 443803.8362 0 0 235898.503 87362.05013 655673.654 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 617873.4622 0 0 630867.421 1089569.52 975714.2074 2427603.189 0 467889.4291 0 460588.5173 140914.8629 82200.46686 1712584.139 359411.6198 0 0 1629237.255 0 540851.9184 686642.6403 189739.2831 0 1918242.096 0 47946.5168 90435.94997 0 421817.6733 0 52143.4457 233621.9311 200051.3235 0 0 0 0 0 0 0 0 0 0 0 0 136754.1939 173632.4931 1132680.9 531972.265 2255503.601 190243.1856 284081.1144 766727.5352 408881.1089 129686.6468 150538.1284 27924.40355 45505.35102 0 0 154484.3712 0 0 12143.34563 0 157533.6695 88267.79416 28981.01359 3024889.985 4172.592573 0 0 0 118619.1132 0 0 259846.3935 166220.8303 0 186564.6173 795127.1259 0 238123.5347 0 0 0 0 0 0 0 0 0 0 0 165778.0104 141111.9794 178458.3863 196516.2764 0 0 0 131240.0308 0 170079.7982 0 122328.2395 128212.7675 0 0 0 358374.5345 0 121993.8341 0 674351.9151 614211.1407 243744.0451 295334.3686 169827.5029 234823.3997 4193275.227 311759.6559 706739.4668 188036.8447 334673.0411 228626.4618 174365.3689 254543.9033 0 128479.2293 0 0 0 332336.4908 433.3428_227 C03313;C05108;C05442;C08817;C08821;C08836;C08840;C11522;C15776;C15782;C18193 Phylloquinol;Vitamin K1 hydroquinone;Phytonadiol;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;4alpha-Methylfecosterol;delta7-Avenasterol;7-Dehydroavenasterol;Vitamin D5;(5Z7E)-910-Secostigmasta-5710(19)-trien-3beta-ol M-H2O-H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple InChIKey=BUFJIHPUGZHTHL-CCNXOCMANA-N;InChIKey=CHGIKSSZNBCNDW-GKBRUXRCSA-N;InChIKey=HCXVJBMSMIARIN-PHZDYDNGSA-N;InChIKey=OSELKOCHBMDKEJ-TWYKRBRKNA-N;InChIKey=OSELKOCHBMDKEJ-WGMIZEQOSA-N;NA;InChIKey=JZVFJDZBLUFKCA-CMDGGOBGSA-N;NA;InChIKey=QLDNWJOJCDIMKK-XLFBYWHPSA-N;InChIKey=MCWVPSBQQXUCTB-OQTIOYDCSA-N;NA 433.3428 227 4;4;4;4;4;4;4;4;4;4;4 433.3981_172.4 185891.9983 281514.4815 143254.0448 98470.85213 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343570.8163 122914.5792 333035.8368 284531.9972 232757.6592 192251.0585 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 69597.86787 29120.06528 249855.7193 286996.8811 143077.4922 107367.0012 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178122.1249 0 246869.4298 178748.5869 198647.4669 143614.2591 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226836.8354 0 0 433.3981_172.4 - - - - - 433.3981 172.4 4 433.5614_234.3 0 0 0 0 0 0 0 100284.9265 505481.9935 204686.3373 209636.25 198816.8712 221935.2068 206727.0758 230938.1977 185571.666 216147.5292 259791.957 236443.591 281442.0741 206198.29 164649.1264 339255.2365 0 181784.4006 165380.6797 264051.2106 253095.5175 340567.8295 747464.2813 156803.671 238146.9517 244155.572 409263.9839 228795.7914 283922.9942 253137.5478 270467.6378 551766.3747 449806.6937 291448.679 271572.3516 301733.0242 438388.6679 365278.7704 414002.6094 0 0 0 0 0 0 0 0 112461.736 208084.0653 209226.5257 222115.7168 374955.6873 359427.1536 336963.6343 232041.7927 224553.0616 0 380206.8088 214512.4105 399603.5398 221047.72 235163.9144 210236.7207 249085.9275 236319.951 344085.8072 216191.5434 297285.4546 265601.4121 255812.127 268113.4262 295036.9429 318596.2285 219026.5072 257895.667 271097.3171 253182.658 280931.2392 291519.8763 328889.8911 328426.448 335538.9529 336212.8276 351247.886 315539.5196 267974.167 312222.3939 0 0 0 0 0 0 0 0 0 449506.5933 0 238073.4261 232344.3729 265864.1411 251884.2334 269545.3264 192895.3457 274074.2758 295589.0479 349905.3356 316558.6267 283553.5118 365022.5707 409433.1954 474771.548 359826.2685 375019.8533 237751.6263 205396.8976 442559.3387 276201.3211 374014.8654 519138.6252 326714.2641 0 286000.0946 339918.233 394455.0864 234746.277 365156.6068 306533.3492 278414.8961 404705.1713 413073.0953 423652.8977 445255.3304 425623.8503 231485.2977 0 0 0 0 0 0 0 0 0 74808.0339 0 215323.3507 286149.2757 309012.6427 138431.2064 38186.62194 0 384826.0436 361851.8058 359720.8595 192198.8593 170021.9071 289581.1352 224872.7982 388218.5204 472753.048 503100.4113 386125.6726 294403.375 367050.7497 378147.6803 372479.1406 318736.3158 320771.8019 419485.8121 0 500351.3279 362679.6986 354839.1176 347471.129 347472.4132 354902.4724 362521.7397 349043.8684 473650.7166 0 0 0 0 433.5614_234.3 - - - - - 433.5614 234.3 4 433.7993_27.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 912742.9828 372352.7045 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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232014.3169 208370.7612 0 242745.1071 239386.1387 248301.8166 0 0 236638.6085 254051.5588 693321.062 212336.5188 261118.1668 244440.9637 0 263727.037 613603.675 237852.389 244859.3693 253807.5899 238081.6026 239430.6069 0 269794.727 252606.5434 266817.7811 0 239022.3077 0 0 0 0 0 0 0 0 129116.7883 0 186643.33 0 628487.7436 827068.3165 170039.9441 170011.7055 180405.6214 182908.4365 187696.0104 384913.1274 178436.4704 213154.2334 214669.7549 209580.466 152429.9354 0 0 549867.4268 582791.9637 600322.8439 894695.5156 192341.3342 219722.1977 992482.2858 200142.132 211053.101 0 533826.2456 192820.6353 253339.1086 199420.6133 192359.1532 188097.391 208884.3168 0 0 0 0 0 433.8336_245.1 - - - - - 433.8336 245.1 4 433.8663_26.5 3176292.645 1440770.779 1352452.101 1326401.269 3943795.034 3724967.088 4563213.774 2518106.868 3524394.706 4224288.683 2621698.22 2701713.794 1899806.923 3497185.388 2925403.988 1912140.131 1828107.003 3262207.506 2828769.995 3304828.926 3145226.23 3788862.241 3445146.141 4384595.63 3909395.302 3288679.329 4026774.161 2319185.879 3026269.591 3246293.339 3530683.435 4018457.149 3088193.113 3440743.556 3213852.007 3531104.425 2977854.387 3498243.46 4140321.027 3734912.086 3601854.149 3285911.854 2897353.029 3509794.394 3877609.032 3849136.743 1243791.229 1211759.692 382381.4438 2315725.321 835121.1938 750679.8217 4147490.486 4452634.171 3603094.873 3356053.927 2836170.213 3341682.594 3620868.512 3416382.634 3676370.413 3881798.709 3682214.987 3739028.553 3309079.909 3782972.135 3213537.182 3603117.74 3410869.069 3418255.102 3215591.461 3598296.182 4347486.939 4270081.848 3186447.312 2987790.639 3176149.3 3576309.021 3701175.834 3422540.599 3273274.722 3572315.547 3096517.49 3079516.83 3078646.76 1887391.985 3391251.452 3724168.017 3133201.744 2781130.525 3307542.573 2499590.058 3520670.668 3161003.864 1097220.981 576048.0945 2242052.795 716912.7801 1341716.679 1432421.431 4338995.091 4443647.094 3250529.749 3671308.362 2645246.146 3750446.033 3710997.393 3426557.595 3429118.674 3270052.819 2365413.518 2753924.993 3704810.12 2875217.851 3379750.859 2974065.665 2904435.733 3137027.689 3523783.7 3406497.653 4887558.637 4426259.798 3826011.136 3241704.04 2950072.878 2149341.296 3718806.374 3048170.244 2545372.668 3228574.423 3485728.706 2890408.659 2642635.448 3168791.55 3164353.269 3448331.395 2927906.749 3482908.745 3470740.997 3683277.326 3832659.773 4099578.519 1502958.374 1496615.156 1314183.994 572628.3363 1488465.11 1241389.164 4443369.964 4456012.406 2758475.564 4029849.025 3690865.574 4235758.416 3559934.758 3476700.882 3174960.692 3263456.83 2796233.959 3003663.751 3098141.48 3116917.137 3389551.404 3499447.598 3331343.083 3350673.625 3172904.32 4078081.936 4360836.825 2982442.244 3269865.082 3394020.288 4065049.055 2643213.568 2759367.673 2842035.767 2802846.406 3784698.984 2479642.688 2709017.484 3571158.737 3194066.523 3617740.139 4100845.001 2928477.135 3435622.159 3528939.793 1414328.318 1597582.031 693305.8202 2920450.07 433.8663_26.5 - - - - - 433.8663 26.5 4 434.0159_37.4 0 1364978.898 1803590.654 1889555.805 0 0 0 0 1211802.074 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 1830926.951 2039093.887 1518933.921 1331374.209 1658256.307 1780436.855 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 1242373.287 1544275.655 1080153.963 1095584.184 1453660.542 1760311.433 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 561670.0448 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1248282.413 983563.183 1051750.615 1350268.72 1560873.276 2000031.972 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 1088895.59 1647572.654 1196354.503 0 434.0159_37.4 C12278 Copper gluconate M-H2O-H Unique NA 434.0159 37.4 4 434.0945_19.9 0 0 0 0 391438.6477 398288.2291 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215686.0115 170627.5313 0 0 0 35165.21742 0 0 0 0 0 74581.17389 146440.8142 0 0 0 0 0 0 0 766597.8723 230637.032 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96393.34689 0 0 0 0 0 0 0 0 181715.8654 0 0 138639.1073 0 0 0 0 66626.06391 0 0 0 146314.0128 0 0 0 0 0 61910.32094 0 62118.25803 97773.0883 172116.2282 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 619512.2134 113127.2186 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 60455.18217 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196710.9256 0 0 59328.87216 0 0 0 0 0 0 0 0 0 196406.7159 0 0 0 0 0 0 0 0 87012.79546 809055.9743 35305.96032 0 0 0 0 434.0945_19.9 C18414 Alanycarb M+Cl Unique NA 434.0945 19.9 4 434.0977_175.6 37051.78174 0 0 0 43766.33839 46906.70019 84729.59281 0 61354.6609 0 30851.14598 34542.5542 276948.4404 99930.78108 31077.34388 51105.33139 251610.8302 56744.01271 30451.2809 33750.95721 31942.80922 38218.1745 0 110257.0408 36077.52325 89867.07928 26392.92302 46716.09688 78665.49868 47481.95476 29624.56773 163026.6012 37098.6671 122145.444 50383.10558 32877.74144 61030.67355 71914.67765 92958.25931 27341.5381 31506.29702 30010.74995 89877.4132 118006.9026 35935.14487 59673.58179 40089.37851 58696.54845 95201.48423 0 0 0 0 0 183617.4763 0 0 0 0 0 0 0 653665.4554 176714.5186 0 189620.0621 0 283711.9558 0 0 93600.6654 0 0 119719.414 43767.45111 0 77511.81182 43161.68265 0 57967.97598 0 0 116772.1052 0 625117.9001 0 0 40870.46377 0 0 0 0 562868.9803 40698.47904 327523.4749 128509.745 85279.78907 78622.89043 0 55196.45843 350945.1626 324415.4283 0 29451.71631 53214.81161 0 7370.826385 135545.098 186712.3633 122650.7827 0 0 8490.259616 5353.068819 0 0 0 0 0 0 448174.1887 436954.301 0 28490.05928 24120.10305 0 206728.2739 0 0 0 0 6826.942944 85274.49047 0 42264.9213 0 645194.4373 0 25595.08828 0 0 0 528007.8334 0 200581.6688 0 0 0 0 8464.884834 0 0 478433.0621 676354.0779 0 0 0 0 0 0 0 0 304620.7583 135724.9234 7196.005254 0 0 103861.2579 0 0 0 0 0 0 0 0 0 522501.9635 0 0 0 0 0 0 0 0 0 356216.0701 230514.468 187324.1649 0 434.0977_175.6 C08550;C09593;C18414 Iresinin I;Narcotoline;Alanycarb M-2H;M+Cl;M+Cl Multiple NA;InChIKey=LMGZCSKYOKDBES-UHFFFAOYNA-N;NA 434.0977 175.6 4;4;4 434.1557_137.4 0 0 0 0 198627.814 204392.2111 0 0 0 0 8276.590901 0 0 0 0 0 0 0 0 0 0 0 0 0 172494.1951 138508.8633 0 0 0 0 0 0 0 0 0 168752.8579 0 0 0 0 0 0 0 0 138831.6057 122829.3838 47974.70233 0 0 378546.3957 170111.4376 145564.8839 104263.412 90076.77952 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 78660.74083 91078.29749 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 64740.24782 57231.36888 91059.30636 107989.3648 331246.8943 0 0 0 0 0 86222.56392 0 0 0 0 0 0 92665.88067 0 39561.62861 0 0 64171.89481 386474.5924 0 0 77712.96897 0 0 0 353526.4286 297965.5356 207931.7317 223048.5646 0 208881.977 236328.9822 0 0 30503.3486 150897.103 0 44950.34408 0 0 75774.84168 135957.8774 179498.7108 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 0 0 0 0 0 0 0 0 0 0 0 0 0 434.1557_137.4 C16787 AK-toxin I M+Na-2H Unique InChIKey=HGSOUJPIFSDBKJ-OUYMFVGOSA-N 434.1557 137.4 4 434.2184_176.5 0 0 0 0 0 0 0 0 0 25225.08745 0 0 0 548330.8865 0 145607.8947 0 0 0 0 70901.86938 0 79489.29243 165635.7403 0 0 106774.4489 154965.3251 0 236319.3605 106743.8381 217128.5745 134120.0982 327559.2272 140894.5601 64225.43494 0 291445.7698 114585.3051 312309.9463 0 0 0 0 0 0 0 0 0 0 32918.02336 47930.2002 0 0 0 0 0 0 0 1069317.627 0 0 0 0 0 0 0 81571.39364 0 0 0 0 0 0 48994.14001 93149.37833 0 0 117909.4754 0 0 0 0 84629.87336 430670.0464 0 0 843164.7889 0 0 0 98133.29743 0 0 71019.96271 37512.57197 0 0 82783.57715 75572.33309 0 0 79902.01435 0 61410.99001 70076.87436 87331.19629 48258.08521 0 96058.7663 0 0 0 0 0 128887.9025 0 0 0 0 0 0 95562.15596 67556.18627 0 0 100472.4161 0 158181.9341 0 0 82164.81833 0 0 0 491798.5083 0 0 102680.328 0 0 0 90429.06652 74572.59059 0 0 0 0 0 0 0 0 0 0 0 0 0 0 432466.5068 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21758.56414 0 0 231193.8484 434.2184_176.5 - - - - - 434.2184 176.5 4 434.2372_172.2 8969974.784 12740182.22 7055310.385 7476269.522 135211.5965 109148.9013 0 0 116673.2049 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255812.4907 109406.1231 108135.4124 0 0 0 261991.3656 0 0 0 0 0 0 0 0 0 0 0 0 0 112326.1829 82841.10089 91769.90071 7211829.177 7235122.258 13654855.87 11155544.87 9270662.375 9695636.913 28134.85958 0 0 0 97794.11934 0 0 0 0 0 768589.1834 0 0 0 0 157962.2604 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8370097.677 8625749.406 10420128.22 11354313.48 8057085.144 8083634.004 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116403.3404 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7182380.998 7358114.049 11173091.58 11406826.92 7306321.009 7652545.229 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 7316361.555 7278691.232 11682124.91 6598224.174 434.2372_172.2 C03630 Oleoylglycerone phosphate M_[-0] Unique NA 434.2372 172.2 2 434.264_177 14317987.22 8521986.862 1468347.262 1327738.945 950663.2834 803396.2981 9314582.417 9530663.233 11938055.74 7692588.41 8840511.39 10595547.11 6175777.086 7493346.627 9100496.546 11580086.09 4698648.391 16911719.24 9243222.357 11759702.07 7532183.929 12650980.99 11364258.73 15963324.12 526698.4535 576163.8247 8925817.093 10163443.15 11111959.3 16907286.96 8573959.763 8105422.071 8058535.559 8503032.611 16922749.49 12060003.85 16847557 8715264.679 9765150.051 8248183.547 8530377.923 9746206.423 23717638.16 7642199.931 1489464.537 1654151.055 1682909.674 1423673.476 10079850.49 3487840.92 2584400.664 2372701.379 2622601.774 2645316.435 8332878.865 10755334.04 9130577.055 9797017.928 13676030.69 12289692.48 7717768.506 10399170.1 7162766.269 6856808.031 11919224.08 6229256.455 8056100.087 6729436.995 7256680.378 6988765.571 22473988.75 8778269.605 2283561.243 2267689.928 19224551.8 6231627.944 5945550.676 18937240.19 6408657.625 19812455.18 7147041.197 9235068.831 19924498.65 11018108.07 6288135.351 12982938.62 8659320.802 14596038.57 10046411.59 14573284.19 10728891.08 13545686.94 3891962.449 3528463.47 2530313.193 2438283.096 3346080.862 3419006.861 1956680.527 1678864.401 1250094.718 1241378.521 10176188.59 11463776.53 11856493.53 10646825.08 9746816.303 17090081.06 18556068.52 9628231.406 8094709.636 8147188.216 11561827.95 11381225.23 6340363.546 9475268.97 9693375.256 9230359.533 9670820.574 10344498.52 1199458.294 1120151.613 11075890.34 10453836.82 9440434.121 10504477.06 11609020.45 8419928.137 8840698.996 8787830.029 11154989.5 11043313.87 13333250.39 11425669.76 14380127.74 11151398.23 29269645 8890382.054 13933380.01 11224997.63 3466105.146 3655116.74 1549441.715 1431797.563 2861882.332 3044836.446 1585973.553 1406315.111 6745166.642 6543648.434 8540202.348 10791961.15 6519434.839 9675560.39 10905539.68 9849712.8 14863357.53 9545357.775 6651534.731 8650108.991 7923427.98 7496748.858 7979599.504 10146887.24 22897225.03 7677076.646 10872255.76 6190701.858 6292113.039 7458842.24 7949200.605 6580287.82 7199267.142 17578065.23 6444620.064 15535161.64 6663819.187 9895927.098 23048485.66 19263576.61 7283585.765 16459506.76 18540031.52 11642409.76 6901912.466 3348001.654 3434915.485 2234376.735 1966028.669 3472646.628 5490564.849 434.264_177 - - - - - 434.264 177 4 434.2738_209.7 1379373.529 0 0 0 657584.5589 849616.124 3337876.616 3056034.15 2804797.989 2678853.003 2579663.302 2576711.012 3274447.719 2477252.789 3413169.952 2745219.698 3035139.141 3104098.717 3104922.708 3353250.056 2786645.753 2558604.737 4097530.259 3533836.839 1201200.129 1211314.725 3505057.393 3275255.355 2910176.527 2236618.992 3525938.531 3488166.402 3701711.383 3400193.332 3310614.515 2175820.863 3435337.593 2960446.823 2355102.51 2596638.142 1704411.974 1760836.739 1404299.884 1423190.193 851137.6092 833332.5671 625286.795 427919.1623 0 0 0 0 0 120361.9242 2836060.163 3269480.13 3017377.577 2524954.18 2574527.086 2352487.788 2498123.342 1927458.188 1953845.877 3236882.353 2697433.472 3043558.893 3292622.505 4195833.898 2839995.998 3008174.155 3181462.817 2420556.905 1280726.949 1256446.295 2796962.548 3113095.656 2531309.374 3641721.914 2576234.733 2647961.45 3226815.664 3153786.216 2354650.101 2794192.17 2441357.772 2881087.788 2722599.504 2658777.624 2706946.454 2429433.262 3283871.907 3320168.28 1027837.138 968632.4013 1314089.412 1422648.244 1146218.972 699392.5759 104457.7515 0 265665.0768 307110.1026 2651672.955 3716737.479 3791107.573 3349424.657 3023728.887 3505491.271 2733932.562 3184163.058 2533186.323 2439587.447 2102874.657 2245040.492 2723478.629 3110475.744 3042349.516 2209527.26 2387090.996 2695659.624 1240194.751 1293323.584 2989036.541 3058046.165 2702690.94 2309856.041 2822213.612 2570200.312 3009416.695 3024068.096 2754687.785 2880604.06 3062312.443 3292095.448 2841382.791 2585941.542 2802707.163 2805645.197 2782021.236 3172768.063 797630.3758 763005.8714 1831108.739 1638157.519 3075890.006 1032591.081 0 251824.4193 904303.7772 1023117.309 3013321.191 4033279.457 3327832.6 4368820.104 3373699.801 3132861.153 3076890.842 3223954.646 3465864.829 3473304.698 2517518.255 2169691.688 3783657.749 4066108.148 2952953.565 3625071.682 3401249.803 1699343.98 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475443.4984 235568.4671 526147.0418 400613.8221 319423.8892 478774.4103 465383.9166 444514.2534 463742.3885 255289.2127 276007.3327 195013.3805 295601.6023 259061.8407 326512.6166 317557.5151 319796.8602 313230.7479 388862.5776 438428.2178 309198.7113 411190.7017 309479.0093 126664.7396 166903.8264 261813.9259 172855.4101 355749.4394 248080.0862 259964.2633 318162.9282 321256.0806 349384.6251 279715.7733 480541.2748 360424.1103 276310.4191 396349.3433 332850.8444 312697.4981 0 0 0 0 0 0 478401.1689 503167.0248 417861.6036 350982.845 355573.2627 327249.2809 369874.5436 329790.574 362057.2672 266863.6761 339303.3078 321688.7233 292732.4942 327513.6637 282252.7756 276395.3394 287200.0155 312556.7891 328830.8454 296191.8709 357553.9255 338954.0575 341306.686 324566.9626 303552.945 327461.6074 357283.5483 290151.7645 306499.3306 318176.0284 306404.6828 381187.7938 303413.655 351099.8927 304125.5641 328156.9532 346186.4105 360916.4459 345890.4784 332168.442 345015.3019 338326.8581 0 0 0 0 0 0 999907.1178 744498.3789 578686.4826 519096.556 355106.2142 376600.0624 468813.3589 428390.134 373343.7281 318044.8357 256912.7606 443110.4728 387554.7619 414889.5282 330706.9138 463891.1083 446656.424 396383.1284 411389.9899 431204.6167 358527.4692 189242.9541 83759.26009 363146.7978 196893.9782 248589.3673 273948.1786 192907.4131 263013.2819 302383.8606 376952.1821 131128.6507 165073.8621 245841.7193 72734.32227 167929.8071 0 331614.7516 266258.7865 0 0 0 0 434.9777_238.2 C13702 4-Acetamido-4-isothiocyanostilbene-22-disulphonic acid;SITS M-H2O-H Unique NA 434.9777 238.2 4 435.0401_33.9 0 0 0 0 15113906.67 13733759.72 4106463.938 1381131.869 17138391.97 9626221.6 7168148.732 7990253.196 7515527.689 5156602.043 2878889.192 7204337.724 5117802.246 2597875.611 4295305.843 0 2563923.731 0 5770022.102 3046666.049 17637209.15 15612824.44 8861266.145 3142350.644 1461859.561 6719910.451 14132574.74 5574036.274 10889900.78 15894.93601 8829354.368 17713837.95 11923333.38 10017869.26 10957609.61 4114914.227 18551892.07 816769.3867 2168298.224 3102595.921 13124542.25 14231579.99 0 0 0 0 0 0 3063248.634 3029007.417 4618361.616 1341123.429 1467313.421 13524822.41 3487210.939 3825824.999 8092852.737 11832233.15 18703512.53 12529413.93 1446972.24 13402961.09 1365983.387 12913880.4 10953138.63 2492962.246 10027728.73 6505983.63 2828435.606 2530587.757 10579920.49 14216513.29 11051030.52 1353189.643 1499263.265 14667101.43 2418805.589 1537593.175 3554697.313 15013930.1 1488772.822 4427369.844 19064176.54 15299266.47 12574485.32 15412079.03 1442772.232 5695197.342 9476595.911 9373444.524 0 0 0 0 0 0 606299.7205 1035272.446 12076839.49 197585.4602 14678417.18 15329433.37 17816640.4 9881271.313 249775.2989 18103578.27 7584384.897 62384.11156 11779219.21 2150220.028 9379954.241 9975361.552 1153966.671 4176951.905 16871601.02 1358355.05 657851.7854 699890.5937 16197126.21 4424217.923 5242461.953 9435306.121 8235922.709 8972888.986 16657897.69 5752731.028 11428716.45 9040972.259 12217187.84 10651078.98 3318942.737 13796167.72 1754142.958 10640247.19 7403624.485 12667465.63 5325387.187 7347065.194 0 0 0 0 0 0 904121.0076 812955.6728 4759106.625 881295.1855 7744511.052 1267351.688 3866573.223 16350792.77 2823066.179 10533498.54 2425000.826 13622656.15 7050614.826 12024442.05 6696077.243 9165606.69 10037750.97 8402884.26 6253240.106 0 800352.6088 13315453.65 4310805.719 15597210.98 13652495.9 2821887.691 3966832.532 8381520.136 3311022.013 19109831.78 20634947.18 6367745.139 13467823.67 10848540.45 7521879.305 14619111.94 14888952.17 6693922.329 8527076.873 0 0 0 0 435.0401_33.9 - - - - - 435.0401 33.9 4 435.0797_196.7 2248207.064 3560145.707 4861076.434 4438047.225 5801157.439 4229282.379 2861994.697 2453509.167 2311223.744 2243589.557 2420772.853 2581410.469 2465992.12 2503740.777 2511265.088 2334338.707 2383008.355 2384974.813 2487845.304 2519108.9 2457052.268 2395556.986 2347717.577 2734030.035 2451789.964 2431714.705 2560381.729 2755635.964 2354376.105 4755260.505 2697023.919 2538086.574 2427031.521 2169561.097 2548494.122 4720510.986 2825926.222 2241884.649 2737299.224 2836518.052 2809162.262 2206389.499 2071039.994 2615490.079 2026617.355 2478834.753 3909405.302 4634272.327 7268894.048 5413412.46 4926766.789 5892177.016 5657396.583 5056858.319 4376465.231 3376192.616 2907228.673 2899809.178 2795078.058 2921373.849 2845732.092 2784106.092 2815710.837 2049600.622 1987507.464 2495264.491 1853718.471 2455196.24 2407948.994 2446626.154 2631275.077 2483577.947 2074511.523 1785559.189 2493313.158 2587876.514 2490743.793 2492930.435 2538912.897 2433762.373 2541337.616 2509522.823 2588783.491 2554841.921 1723892.355 2576977.562 2528855.52 2468115.042 2626160.916 2554540.864 2149142.49 2655661.723 2410499.326 2518166.616 2788843.412 3766660.298 6052545.18 5649670.875 5827889.213 6316491.117 5510321.248 5549579.566 4574389.9 2570333.787 2824281.11 2888431.295 2618668.495 2901448.719 2796337.156 2479387.662 2415956.286 2446545.605 2452220.236 2392938.288 2600384.503 2532367.111 2523728.651 2585776.772 2557423.413 2089349.85 2081902.693 1668269.353 2571110.987 2556395.871 2110131.889 2355255.511 2544639.887 2584641.175 2679778.004 2057235.998 2520686.967 2552488.396 2690026.906 2882215.375 2491933.934 2640519.687 2166356.046 2570246.537 2646396.337 2721031 2407668.84 2517633.875 3408007.426 3794872.008 4817534.616 3617832.236 5447263.87 4669112.52 4091583.956 5062397.86 4507901.908 2919135.316 2906127.588 2628511.993 2508541.961 2313917.063 3995160.917 4349355.821 2531803.408 2317388.64 2420214.804 1855559.744 2271923.007 1940388.536 2509803.55 2173914.362 2425432.999 1991991.127 2023497.214 2519126.823 2391761.095 2213596.408 2558238.918 1808360.602 2718716.572 2551144.441 2659745.358 2940289.651 2651330.588 2685238.167 2707478.83 2829715.846 2544784.918 2596306.291 2430921.066 2325997.764 2394191.94 3451939.468 4351279.123 4969471.191 6648065.623 435.0797_196.7 C03725;C12394 S-Acetylphosphopantetheine;Kinamycin D M+Cl;M-H2O-H Multiple NA;NA 435.0797 196.7 4;4 435.0797_291.1 544437.0594 1272113.165 514040.0449 401932.2938 471372.3101 396860.2091 542296.4863 640609.4816 345451.8374 631942.461 633334.1622 472687.7657 652871.8762 854945.9211 553617.6422 319613.7835 528067.9194 713318.8563 419018.7559 303149.1174 680507.398 634884.051 409385.9578 679161.2689 1331139.085 225262.9299 350115.5261 298265.0175 528012.2688 675899.3598 523506.3296 503988.3342 291245.1647 552727.2339 704325.3819 831882.9439 572025.6945 689285.2814 484883.555 490953.8434 957008.5344 347969.6947 368781.2359 424558.3926 876854.6978 1231148.248 407894.3486 559916.6675 670666.4582 411114.1062 325077.4696 590396.9987 300048.6905 387538.7207 338024.9765 297117.8967 582412.1694 537035.8791 919344.7617 388812.3991 476840.575 281710.0568 960259.5102 348253.4136 557154.3282 862070.5822 319241.2222 461594.4456 494184.2726 387287.9862 873436.9942 1090448.439 879093.5262 683604.2442 274119.0007 299123.4399 434621.4732 325775.9922 322285.3801 657377.8073 1027292.666 493432.4023 366442.0067 898218.0395 402042.6492 397984.2166 950116.0962 363672.9233 570904.3858 788240.5852 381893.8585 839680.1844 892351.7839 1639442.135 699281.4904 541774.1625 634693.6633 313549.284 214091.7117 387047.5633 208511.6965 376794.6151 287731.0302 711321.5397 308291.0913 450885.5402 844858.5318 688970.8793 983683.261 436076.7812 325346.6285 421484.3292 687630.4798 366591.6109 723001.4102 1016316.062 517685.6909 473426.4804 805816.3629 678973.6305 378055.5262 712219.829 1029602.232 429931.5543 373420.9305 1027969.906 706506.1607 967932.248 861247.9141 417085.385 1168356.265 719474.0246 450313.6458 672092.6082 153508.5385 682136.2839 577201.7499 704363.1394 771676.4475 928876.7138 997045.0498 807729.3603 418337.5031 480273.7376 285722.7171 430104.8298 353778.2047 461106.1177 311283.3028 274392.5137 278779.9284 532246.4537 614761.292 682132.9547 445080.9292 481871.7924 411549.5168 423815.6249 325454.9319 363243.1891 729731.2738 432495.5911 497868.7352 824788.0158 680649.5209 510381.0608 615459.4411 612480.5825 497295.8265 332306.1203 325544.732 448748.0777 540210.4173 408505.3731 608992.7677 611018.1997 647428.012 638020.8515 439486.6758 744422.5177 468495.8403 888825.35 772053.2372 1638779.602 833843.437 947975.9063 1389956.568 489911.1668 1333768.349 827882.522 498868.7939 435.0797_291.1 C03725;C12394 S-Acetylphosphopantetheine;Kinamycin D M+Cl;M-H2O-H Multiple NA;NA 435.0797 291.1 4;4 435.0973_211.7 0 0 0 0 458107.0871 122395.3005 393253.9394 0 0 0 0 971653.6158 0 0 495072.7708 0 562744.4643 0 117291.5345 92121.06881 0 0 0 539046.4364 0 0 0 0 0 0 0 567580.0564 0 0 0 323126.974 267244.4541 0 0 230713.9736 0 0 0 0 0 0 0 541644.7612 0 0 0 0 121390.772 0 0 158573.2934 163128.9141 140493.4914 0 286237.1284 0 0 0 343505.8823 0 0 396758.5973 121575.717 0 330310.9158 165108.3338 244928.3002 135208.5773 203686.3106 170111.6994 362689.6342 172798.486 112198.498 166091.8471 0 188629.9248 170028.7601 131589.1214 211803.7641 190846.1928 180478.1516 0 164321.841 0 0 146549.6451 0 0 0 0 326159.187 1029896.135 0 0 0 50047.62074 139182.1429 174778.757 438041.2453 0 563431.4198 310746.4789 250396.1869 0 0 0 0 223285.9962 0 0 0 0 0 0 0 423923.7031 105378.0114 201740.102 11545.66471 0 0 0 280102.6272 185173.5726 0 0 0 0 375888.9699 318712.5756 0 0 0 434933.2198 0 0 84192.51396 0 226574.5367 434660.2305 0 0 0 0 0 0 224109.7989 0 0 390219.898 0 167687.4114 0 291584.5192 0 0 0 0 0 0 388373.708 0 63042.55785 72705.67836 0 0 0 0 1001694.617 466926.8741 249729.2761 160240.6329 0 148990.494 390973.2584 0 268125.8938 0 0 0 0 0 80254.95045 150145.9949 142842.8379 333631.0401 435.0973_211.7 C11601 LDS-751 M_[+1] Unique NA 435.0973 211.7 2 435.1435_41.7 4808805.148 6005061.23 4908463.399 4934675.85 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 4825127.595 4636842.568 6283557.625 4602873.295 5380985.628 5430527.174 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 0 0 0 0 0 0 0 0 0 0 0 0 5458732.227 5616260.273 4451167.386 5059657.027 4935734.821 5019079.57 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 4660939.407 4661281.736 4867198.367 5036151.989 5062685.24 5094996.215 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 1746688.403 0 0 0 0 0 0 0 5201262.056 5204182.896 5659813.461 6295512.523 435.1435_41.7 C17869 Sanggenon A M-H Unique NA 435.1435 41.7 2 435.2381_173.3 652561.4111 1288438.729 744148.2189 725131.9044 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3629314.587 0 0 0 0 0 0 2836279.141 0 0 0 0 0 0 0 0 0 0 0 0 803266.8903 650717.2709 1317964.475 2166553.865 2049701.612 2131677.401 0 0 0 233471.863 0 410280.3717 233751.8313 3703097.435 3364190.877 0 337318.1101 238282.8346 1643063.514 243872.9101 238165.8781 239293.0235 241946.0571 261351.7434 1663046.105 1546725.308 0 0 0 0 0 235439.5195 0 0 308863.5471 0 242096.9491 0 0 0 0 2475698.331 269451.4343 0 236636.3539 2432368.277 0 0 1735085.037 1711673.136 2091969.968 1633022.591 1636491.136 1461256.963 0 0 0 0 0 274366.6763 0 0 0 270006.4806 273534.3264 270754.7234 1095943.332 0 270192.5238 0 0 268339.649 3298142.963 0 0 0 2302696.259 3999431.975 2501666.648 349735.3316 0 0 287322.4596 0 0 2075201.363 0 0 0 0 0 0 280258.6285 0 0 0 1477243.508 1474433.091 1896931.584 2472173.163 2025922.497 1737413.546 0 0 0 163084.476 2423371.247 0 0 168905.2614 0 0 176746.8024 0 0 178030.3812 0 0 0 2176350.429 0 0 0 1410559.584 167883.4008 178657.9591 183642.4287 0 0 0 0 0 170931.2467 384438.7206 0 0 0 166079.1142 170666.1178 0 0 2156571.946 1833322.464 2241209.018 1242908.048 435.2381_173.3 C09180;C11968;C11983 Rhodojaponin IV;Avermectin A1b;Avermectin A1a 25-de(1-methylpropyl)-25-(1-methylethyl)-;Avermectin B1a M-H2O-H;M-2H;M-2H Multiple NA;NA;NA 435.2381 173.3 4;4;4 435.2482_178.6 7413179.142 16393285.65 11099268.91 11481854.57 1974843.386 1884899.461 349680.9234 512158.4617 910953.0436 323243.5967 609877.631 1084407.955 659882.1157 367447.3875 854052.9711 794283.7274 962577.1734 442029.3755 578044.6465 558341.0429 463464.3582 795960.9854 994512.9133 2573899.826 1711583.469 1686210.609 804399.4012 1110855.008 273856.8916 3424133.94 514543.5351 637247.2388 1339332.96 1056725.841 516087.1112 350768.5846 460768.2752 414070.6698 449442.2322 1361311.399 793679.9145 506181.4376 285429.0987 1448677.709 1666273.81 1648865.743 11860966 11177587.75 18269840.03 14061232.99 14696689.67 14759920.41 2189329.967 2076539.197 323253.9108 217917.1298 2634491.873 662427.3631 686645.7859 565487.2406 1096210.438 751865.1178 3792957.819 1502380.251 958035.4541 581394.9319 199084.6704 1528336.349 261567.3349 960339.598 358966.6976 678120.9589 1689715.961 1616955.992 1194669.086 311015.0868 1857247.66 835545.762 436642.1983 736787.4527 1009790.96 991377.6659 268406.476 884397.4403 321210.0752 438707.6961 524691.7622 2845873.792 793900.7614 344355.4934 855026.2844 549434.4121 1838869.386 1824619.942 13015263.57 13302677.18 12578085.29 15579980.85 12831016.1 12667650.59 2221330.236 1991387.031 257001.2638 1052617.147 592678.3436 124886.3146 735781.3523 289237.5209 0 2723748.593 591810.0773 296665.5016 143135.8124 89373.0071 761237.086 453580.7745 1536747.178 2317661.948 612311.1729 331317.56 1615539.537 1599873.786 1326478.439 1110468.196 1465233.567 1346113.608 187985.7893 2666559.037 1968275.523 839616.3633 157436.4762 1018122.275 1802818.4 123744.376 1163917.096 395646.9227 334811.2091 491526.2567 928588.3957 654258.3523 1956970.284 1973738.677 11301056.99 11615804.46 15785643.48 15088680.09 11283625.4 11289293.93 1656681.433 1591043.817 779304.5388 489535.0837 2391688.124 536209.5708 679567.4827 414205.4761 1379145.869 1226719.056 1633573.798 629980.519 970310.4946 379965.6256 437977.5427 456627.0768 0 482743.6499 130847.939 1357258.346 1424012.908 237302.3133 605704.1693 1142855.743 875460.5893 317693.7459 1406535.441 284681.0835 317005.8501 627322.046 977342.338 203379.2227 407565.9976 0 294118.6997 502367.4857 733361.1503 1559085.531 1594430.037 11302472.7 11591098.4 16269798.88 6141472.79 435.2482_178.6 C03805 Stearoylglycerone phosphate M-H Unique InChIKey=GTPATKZCXDKGQS-UHFFFAOYSA-N 435.2482 178.6 3 435.2594_181 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108896.6124 0 0 0 0 0 0 0 150902.8342 0 0 0 0 0 322734.1499 0 185221.2521 0 0 0 199179.4173 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108954.5873 0 0 0 0 0 88766.76216 0 62505.76917 0 0 56904.37638 0 0 0 0 0 0 0 154878.9229 0 0 0 97689.58963 102055.9571 0 145299.4122 0 0 111479.9376 70174.85009 0 0 88279.72209 67259.23413 0 0 0 117928.1061 110959.7753 0 0 0 0 0 0 0 241681.3412 28962.4536 0 0 38111.73936 0 0 300449.015 0 0 0 0 28242.06713 0 0 0 0 156132.144 0 139129.6544 153434.2353 196409.5838 99249.46573 0 0 0 153729.5182 45809.6305 0 357161.7463 199166.974 0 0 151724.1436 0 659251.0422 0 0 193646.5288 0 0 0 0 0 0 251430.1081 0 0 183014.5002 0 0 0 0 0 0 259157.5349 378657.9944 0 0 0 0 0 0 77412.26263 0 253669.4522 245993.6068 205074.4406 0 0 0 0 0 0 0 0 0 0 204499.0412 0 183004.7175 90485.77511 0 0 0 238341.7734 0 0 0 0 435.2594_181 - - - - - 435.2594 181 4 435.267_175.7 3094885.124 2361316.013 79315.25362 0 185997.0451 168996.4602 2154685.726 2178572.153 2793879.79 1659402.575 1970682.408 2460149.06 1345622.801 1676556.465 2024156.023 2627064.136 1052477.026 3985541.446 2110506.442 2774446.051 1636663.662 2909768.824 2620017.399 3819157.627 105854.7373 72316.51949 2051598.833 2319717.497 2489631.515 3909567.224 1934593.021 1829040.339 1835597.941 1982308.576 3885816.647 2860548.676 3883622.938 1976670.427 2150437.192 1920786.426 1897208.507 2246160.492 5729107.562 1731580.211 289639.1013 300941.5816 0 0 2278630.884 555487.6772 371257.1167 368030.6016 527751.7752 558033.5604 1957374.794 2475370.086 2049793.809 2254200.007 3159924.398 2891260.632 1715803.558 2285855.124 1581529.902 1466106.674 2712072.511 1347201.845 1824441.284 1474607.936 1677406.987 1527308.639 5327839.068 2005054.629 478301.5726 462130.832 4521031.374 1336777.255 1275295.314 4533553.674 1448609.969 4574748.801 1595681.073 2120349.032 4752765.126 2548244.466 1405668.912 3006564.388 2001783.614 3400610.753 2222958.519 3343249.411 2461953.25 3151716.991 841924.0521 812196.1855 359357.975 402116.6546 652821.2109 595821.1608 277725.3343 251499.2627 243837.7863 248921.9322 2340369.54 2665888.266 2703186.693 2478295.8 2234608.787 4036752.805 4410199.831 2200058.396 1913053.309 1805594.609 2746515.932 2702217.99 1377748.045 2170189.627 2258362.713 2125412.182 2220848.334 2355132.19 211326.4599 195920.6517 2523721.691 2358910.63 2133285.204 2341690.818 2597816.418 1906653.467 2017325.309 2028251.345 2578274.6 2642568.596 3137391.671 2647588.69 3362963.036 2639539.968 6988136.205 1953062.164 3212750.383 2560968.995 750400.7609 700940.225 213744.5436 203039.0142 562183.9417 455072.807 290028.3173 267104.5086 1583098.469 1527033.167 1966388.112 2575346.862 1615112.15 2170297.465 2495464.323 2279631.187 3461469.676 2256835.798 1464664.634 1960732.105 1803869.09 1695591.094 1791134.21 2265403.322 5410922.297 1713183.885 2391120.084 1432186.514 1370120.124 1695992.506 1846886.734 1480342.939 1629673.277 4149827.614 1314122.183 3694646.247 1524319.402 2243430.06 5535274.692 4430223.064 1634900.691 3836055.89 4484693.749 2661030.373 1558205.024 732444.0776 745180.5336 298617.5072 329686.9437 571544.8844 1088883.245 435.267_175.7 C07188;C08157;C15283;C20131 Verapamil;Testosterone enanthate;17beta-Hydroxy-5alpha-androstan-3-one cyclohexanecarboxylate;Aclatonium M-H2O-H;M+Cl;M+Cl;2M-H Multiple InChIKey=SGTNSNPWRIOYBX-UHFFFAOYSA-N;InChIKey=VOCBWIIFXDYGNZ-IXKNJLPQSA-N;NA;NA 435.267 175.7 4;4;4;4 435.2763_277.4 8509342.929 4223864.567 1604533.963 1527778.802 3296530.041 1554726.683 5443074.85 6616132.808 6074875.003 8689042.826 5845227.589 5206828.232 6170737.576 5585749.192 7049149.452 5402076.518 5331601.641 5785662.655 5914582.399 6034281.638 5461787.182 4790398.026 6822485.1 5465393.072 2708251.758 7085591.722 6466489.079 6706372.712 4743142.844 4923945.598 6956922.062 6682045.765 5729488.678 5532994.368 6425287.897 7803225.107 5751736.233 6437336.581 7388204.231 7147152.931 8138970.58 5236082.887 5329079.202 4261852.742 2510204.22 5024896.256 2372907.59 3197705.277 2612793.785 1731967.27 752765.2828 1332634.247 2612726.854 3727026.654 3957220.397 5052055.472 4508100.629 5103809.245 4677955.291 4460034.145 4744793.195 4161099.923 4681110.195 6682423.922 7265663.261 8138228.342 7077956.355 8148723.158 7110655.547 7257057.884 7594769.03 7746133.243 2118240.795 3865615.442 6972066.759 6894923.421 6287712.142 7166199.875 6574262.474 5889502.456 6978988.864 6766879.075 6233625.58 7221925.556 8126013.4 7108109.657 6562975.101 6478947.242 6341428.699 8510053.023 7637930.562 7739269.522 2985408.313 1962952.475 2494043.223 2438818.91 2812764.01 3605874.942 1598429.216 1820322.319 2631168.204 2762941.471 4843291.267 9258059.845 6551320.184 6728266.246 5308022.074 7708052.265 5973056.062 6652800.616 7488352.189 5452866.147 5118711.584 5783212.658 5029877.694 6770494.86 7464785.599 5652306.081 5738081.82 6045468.235 2431754.884 2461442.476 6969389.669 7180187.381 7106122.922 5944554.534 6268782.235 5776809.231 8633630.054 6513855.236 7143074.995 7396225.626 6468220.916 6921367.567 6808312.997 5933816.715 6870540.932 8881288.097 6747126.469 7139443.224 1823818.826 1580645.78 1674878.325 1741708.674 4009564.817 2098551.499 1273659.661 1104740.116 3145574.632 3802088.409 5044109.212 7707796.199 5645746.343 6614610.559 6042083.134 5943974.754 5743362.439 6489478.721 5743087.472 6843876.817 5118668.804 4304862.584 5532603.803 5789097.253 5735959.149 5953747.108 6759894.992 2401314.606 2565288.966 7209703.107 6666902.632 6725021.235 8359905.67 7451194.392 7320763.624 7628120.887 7233595.378 7442112.021 4847708.635 7856803.103 7840493.409 7161988.892 7286060.4 10079301.64 7414403.107 2840889.17 3305413.014 1795408.691 1370792.829 4857146.26 2530173.744 435.2763_277.4 C08309 NN-Dimethyl-5-methoxytryptamine;O-Methylbufotenine;Methoxybufotenin;5-Methoxy-NN-dimethyltryptamine;3-2-(NN-Dimethylamino)ethyl-5-methoxy-indole 2M-H Unique InChIKey=ZSTKHSQDNIGFLM-UHFFFAOYSA-N 435.2763 277.4 4 435.2766_210.7 1374294.948 187007.7274 127901.1921 178082.0149 514599.4171 327404.3972 961248.8705 1030788.012 1011436.632 570375.5214 922480.1921 856752.5775 1036578.044 888352.4678 1053816.535 868083.0745 895561.0388 1060539.616 992507.8305 1052993.584 925909.3865 907280.1131 1209362.399 1075390.438 472015.2799 518312.4117 1120631.009 1048748.146 918435.2877 896926.6104 1135929.621 1096874.366 1125813.428 1073929.11 1106021.198 731922.3596 1129863.189 1020861.25 939956.2236 909306.0347 675668.8604 681359.6671 654577.4411 649385.3085 371094.1292 489012.9914 399559.7274 401262.2973 0 804706.9909 0 61852.66676 305938.963 396603.4216 791583.9359 754303.6189 928972.5357 898320.4115 774070.5528 895132.6743 902599.195 924495.0633 1473586.726 1062108.495 996562.0641 878454.1332 899931.2733 1132445.247 890369.3687 922038.0307 1261442.289 804512.6592 482782.5649 538601.0816 786244.171 977716.2451 791729.9025 1072248.602 761863.8197 866829.9596 978218.1961 1100311.234 677816.6609 1036138.197 829035.0557 920362.6822 889733.6513 904742.5082 885247.0287 873841.5872 1138349.706 1137228.595 522444.9704 421555.0036 402925.7381 252120.4071 434767.8172 795750.3465 86662.9959 322731.2688 352375.3206 454721.9614 957460.0081 952457.0326 1037348.368 955185.4291 930361.9629 1220251.74 1040891.44 1019699.298 808629.4293 820411.4268 694176.0191 678745.4384 833531.3427 889515.639 1040048.524 879172.3646 856795.6692 872409.0321 484280.5057 715183.4172 932820.5007 966753.2655 902498.6644 816045.4432 937214.7253 929664.1743 928914.6105 972701.5308 1027015.292 976358.351 1097444.871 1151346.784 953867.907 977885.3273 1096927.511 877583.4149 948831.5913 1033920.222 506289.2834 416606.7797 312624.513 83083.05411 814757.3388 248226.1797 526857.8934 386907.9082 639902.297 653658.2228 843394.5999 1078973.199 1064218.788 1201614.202 1086624.14 897177.1341 993604.2718 1033033.199 876532.6747 939127.5989 865946.179 793180.0971 1021505.475 1178681.199 1177088.556 985848.9458 1099747.589 631870.3725 650824.8509 784608.6295 862072.9204 701469.2265 783188.1998 582374.2327 822212.7996 705709.8148 818931.0564 993324.5903 885894.738 715681.4516 815289.0306 857246.102 789393.6058 919415.558 939982.9398 528584.211 611678.6888 846230.6145 210304.8904 1277321.124 916622.4866 435.2766_210.7 C08309 NN-Dimethyl-5-methoxytryptamine;O-Methylbufotenine;Methoxybufotenin;5-Methoxy-NN-dimethyltryptamine;3-2-(NN-Dimethylamino)ethyl-5-methoxy-indole 2M-H Unique InChIKey=ZSTKHSQDNIGFLM-UHFFFAOYSA-N 435.2766 210.7 4 435.2862_229.8 514774.6867 1655882.215 0 0 278202.4307 184156.883 614712.1771 657482.0985 619255.9711 649855.0813 660547.3893 641496.2843 696021.813 593716.7862 721104.6414 735753.8021 661299.8603 620817.2394 718286.4959 754947.6766 644287.0714 718250.4012 759162.0203 916706.4232 292262.1213 289671.1195 736726.9796 717591.7304 869838.7187 598258.741 777342.7142 789110.7362 809483.0911 791243.0824 773800.6056 475054.4226 800501.2582 907477.9049 950651.0754 886762.9951 684509.9025 789436.5081 676451.5881 791242.6226 293512.3314 291817.9496 0 0 0 0 0 0 0 0 469664.0788 690967.6376 623204.2391 617076.7242 636112.1683 567055.8901 534126.7084 765930.8164 497965.3271 881546.6679 727351.1238 697355.5172 919058.567 1145305.081 778627.075 856003.5963 814772.5561 674072.7493 70327.69071 52684.99916 758337.0108 936006.1244 895874.1811 963041.3245 660795.142 557814.9298 861865.2808 868481.7249 541782.127 754417.1304 607943.5867 826443.7528 627244.3643 716786.9741 741823.7258 673808.4095 715807.1282 850190.1091 84329.25111 36176.93137 0 0 0 0 0 0 0 351879.3472 505489.2659 731294.8254 996998.291 779357.3472 651412.1758 904736.349 671710.5916 853449.5691 697311.7362 487619.0182 604279.0515 510719.2388 533941.5014 925311.7064 744496.9631 480067.4293 574637.3749 680260.5788 65956.55849 75630.74103 723027.882 994848.0032 732166.957 634017.4229 690465.175 705737.8037 950231.2929 797789.9272 688695.5647 711328.2702 761570.1821 631308.5579 789676.9446 626265.8727 795730.2323 727362.2538 773111.1392 1012557.249 80696.89592 108547.6048 0 0 0 0 0 0 0 0 567366.037 584511.7554 505649.3981 700493.6085 656236.2344 639392.142 503652.526 593680.4612 552122.5488 684040.3655 553022.0082 513446.8799 722635.4805 801838.1152 437422.1543 709338.6535 611038.582 247523.3448 235203.2802 792772.7207 1013545.924 582283.3358 697635.5674 714276.288 845411.3222 889653.1636 691360.3031 726630.6694 1660259.374 702094.2127 746314.0191 611895.4164 785034.8416 1053022.798 955298.5254 301061.4057 272025.4848 0 604051.8779 0 0 435.2862_229.8 C03199;C08898;C08918;C14994;C16509;C19797 12-Didecanoylglycerol;12-Didecanoyl-sn-glycerol;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;44-Diapolycopene M+Cl;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Cl Multiple NA;NA;NA;NA;NA;NA 435.2862 229.8 4;4;4;4;4;4 435.2936_210.2 509022.5991 173795.1773 405715.0765 0 145857.5579 94032.36032 383328.1434 388959.6635 245575.4338 342170.0233 349032.5437 449241.0897 386549.2655 370757.445 363860.9208 395840.0806 462066.8171 327356.2619 371232.6046 396743.2715 450277.6115 255010.318 440052.5845 124669.4108 278468.8208 124468.8177 448527.903 282483.9634 154029.5259 832645.8978 219323.8402 255534.6937 409312.7767 310011.8957 341417.1655 805030.2713 468466.1091 433383.9459 515562.0826 457445.272 390335.9259 420880.6588 461225.3702 485029.8774 355042.5807 277375.0293 71780.39877 232305.8662 1598769.471 2928161.597 158711.7171 0 0 230152.5723 172058.0974 379093.8053 195878.5621 362613.1256 403072.7887 393344.9535 334784.6653 0 262530.4142 388709.5977 392554.7298 441482.2414 455176.9942 396186.1776 349271.485 432790.3075 447682.3769 391119.3718 176602.7393 159559.0812 421492.8211 413298.2989 122137.474 404416.2479 442868.3585 307990.5265 365794.8226 428220.1235 381939.7691 405529.5654 391553.3234 453553.8889 458820.2914 387362.057 177519.225 374086.7732 414776.0514 435220.7522 157627.1015 205125.3114 229447.6643 410838.3624 1054646.314 0 36743.01993 280660.6076 0 513704.9485 400341.3898 462178.0345 699958.0852 637088.1577 413766.9335 662937.2121 413993.1552 493938.7439 344682.0238 348810.3998 344385.1503 436407.1047 404409.9835 355292.704 429152.3858 461541.4888 849295.6472 334658.2972 336816.9141 0 386636.9753 796230.3578 650737.5454 542683.7426 215927.9178 472913.714 0 238435.2771 266480.3123 420364.047 598010.2298 449352.0122 744016.9662 353829.3962 744449.0293 0 987999.4313 340360.0348 0 376447.4886 0 0 0 1737680.195 413811.4503 1050142.499 407431.1924 80107.01612 167102.3519 177858.5128 273700.35 375549.0956 286768.3088 225282.2355 428829.8074 546558.0403 155234.4711 348919.6034 156048.1631 168257.8887 644914.8268 612100.6236 250157.2383 426338.3962 345485.5841 92089.14692 95184.94263 322643.5439 246985.0345 453398.8156 123797.7865 925612.1336 526027.798 422142.4686 342334.7456 875526.0773 326806.1561 250861.9311 609020.7613 197137.9798 378009.002 963292.5555 449514.6766 213747.8707 280411.589 150621.1959 471867.1255 180241.1058 333168.3078 435.2936_210.2 - - - - - 435.2936 210.2 4 435.3087_195.7 578083.3831 796804.6851 502113.0048 575574.8259 0 277584.8224 0 0 87454.88281 0 243941.2939 0 76986.29858 0 0 0 0 0 0 134664.6404 0 0 0 0 0 130067.1978 87261.15171 88282.85825 0 0 0 0 0 236438.9902 0 247944.2805 0 0 0 337916.9802 132031.0343 0 0 0 0 0 385558.2514 643264.5024 729281.4247 528464.8395 282084.7269 300231.0252 0 0 0 0 0 0 0 0 0 0 296351.0044 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 679328.1823 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251536.1366 312889.6674 393411.597 444795.8462 539151.8772 247075.0682 0 589378.9416 645865.1931 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 130107.8038 0 141821.8318 167622.1958 419545.3513 337515.0854 300128.1142 256448.5836 0 0 0 0 323487.3997 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120734.1425 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246875.6611 151195.0308 356951.3986 1040576.099 435.3087_195.7 - - - - - 435.3087 195.7 4 435.3209_206.1 761626.7812 0 0 0 0 477693.8303 147026.3396 124673.1204 143173.0159 117557.3307 204145.6128 123842.9978 175053.97 112335.8138 144306.4923 136773.2293 120269.1841 142053.0463 161445.2238 176394.7359 164809.6806 116556.9936 141451.9896 207740.9273 0 52549.61832 166670.0484 138250.1668 97413.45333 132613.1062 191757.3109 144360.7955 113760.2398 194602.5793 200627.7563 99868.67574 145685.5737 186212.869 172405.6541 186094.3391 122420.9149 122221.8949 80124.76781 81019.1171 0 0 0 0 0 0 0 0 0 0 309069.2935 188811.5087 174840.0552 119322.1572 0 265153.4682 156560.6364 0 133786.8416 0 37323.65208 144921.1031 83140.60111 481695.6129 89757.74267 62448.98943 235241.2056 155996.0522 0 0 0 0 139192.3122 249754.4995 160523.4292 0 233163.482 0 0 196660.8354 126926.6523 0 0 126642.5763 323703.8883 0 153744.4045 179841.0408 0 0 0 0 0 0 0 0 0 0 148585.2235 0 0 154432.5499 0 0 0 0 0 0 0 124609.473 120197.1806 163767.4049 0 112760.4861 176699.832 239581.791 0 0 136777.9216 166036.637 159400.1473 0 167161.7622 164568.3541 163409.4838 170310.1031 129893.8026 148337.9664 163485.6583 0 132294.7894 0 0 0 0 158282.838 91235.34749 0 0 0 0 0 0 0 0 0 0 103673.0296 242231.3762 209270.9798 0 0 0 158162.923 239998.3633 0 0 0 0 0 0 156653.7454 0 481176.2671 0 0 79637.38742 0 0 0 239176.8814 161991.9876 87892.86324 0 273903.2554 257089.9817 75336.07498 0 0 0 0 0 0 0 0 0 0 435.3209_206.1 C04416;C15796 5alpha-Ergosta-722-diene-3beta5-diol;22alpha-Hydroxy-campest-4-en-3-one;(22S24R)-22-Hydroxy-ergost-4 en-3-one M+Na-2H;M+Na-2H Multiple NA;NA 435.3209 206.1 4;4 435.3455_281 942257.9247 931524.9992 1943626.578 2008693.67 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 4016900.13 3132853.804 627664.5723 192197.996 2325205.541 2488477.441 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 3652015.261 2446162.812 159361.6274 0 2278736.68 2326931.175 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 2211360.893 2704378.869 0 0 2030210.912 1960807.048 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 3481359.096 2258367.754 117670.0752 2235346.519 435.3455_281 C05446 3alpha7alpha12alpha26-Tetrahydroxy-5beta-cholestane;5beta-Cholestane-3alpha7alpha12alpha26-tetraol;5beta-Cholestane-3alpha7alpha12alpha26-tetrol M-H Unique InChIKey=XJZGNVBLVFOSKJ-XZULNKEGSA-N 435.3455 281 3 435.4862_20 321007.7135 0 0 0 148292.8958 125240.3102 172790.813 174516.6184 334051.9672 190813.473 198257.8335 196593.684 218077.2542 193431.2885 525035.3242 126254.7021 190309.0669 161297.3476 141172.8096 146946.139 351443.3756 154114.0247 149776.9135 115588.8941 390059.8275 407269.3372 160741.5151 823686.7821 191131.1447 154678.5987 189169.1315 151506.8106 390003.1004 169489.4827 187814.9351 639961.9812 157617.1547 175142.7552 93625.93362 150929.3103 187167.8743 0 190133.4919 632965.7646 146918.7984 100765.7348 0 0 0 0 0 0 112741.0264 319959.4242 247352.3807 1400365.231 218185.6094 215189.2964 198808.6926 151607.6489 162604.0036 156801.9227 234004.547 304447.5233 237761.9006 243026.5251 238472.2433 192237.3111 231481.0362 242579.3567 198052.7787 234196.5161 251564.3082 236988.043 298879.2801 248510.4614 250366.9222 186450.8953 281542.8183 228088.2529 307382.3151 289379.373 643966.8107 323037.4807 210140.566 208889.9187 278831.3259 322780.8574 203509.9419 257701.623 335553.9231 243118.2373 249305.6806 258855.1465 1116624.93 0 21776.43909 188746.6638 0 0 183718.0279 195151.2341 285758.3674 202641.9333 307600.8436 259594.4572 299828.6741 276919.945 266108.0251 0 257109.3121 145370.7516 296974.5401 212668.1088 386761.9474 208163.3024 301954.7683 233557.4972 264680.7978 238973.3952 204028.1262 206309.3816 215424.145 250002.6692 0 245427.9761 221277.9568 295387.6634 86799.934 0 340920.125 234873.8034 359382.073 265256.5615 0 247249.5182 255676.3144 262645.1075 300963.5314 352935.5066 252494.867 0 182006.7657 0 0 0 0 0 168049.3896 309304.6561 0 142045.8632 132348.0737 149005.9384 168068.4235 214794.194 343148.26 166488.2897 151634.2075 218156.8557 357565.1962 369968.6593 193851.7907 276089.4893 213411.6959 0 199723.7594 122270.5573 145628.0496 252660.3026 1002113.846 143982.2488 172035.0954 227869.8723 272327.4323 238169.134 259173.0804 182192.8716 335062.3275 214619.7162 561346.9364 281081.1386 206688.2759 436854.8556 299916.4853 183457.9937 568303.8393 122291.4946 0 0 259000.8233 435.4862_20 - - - - - 435.4862 20 4 435.545_294.4 0 0 0 0 0 0 568994.4395 664046.8233 567172.919 590989.4654 548677.0716 511876.6032 632072.1669 635627.5624 693775.0115 746566.3493 706408.3516 572482.5516 746960.3112 721482.485 688811.5341 643204.9106 755335.7642 646829.3601 1314971.929 334603.9274 700132.8484 719377.6661 724700.5783 665697.0367 761143.3824 720369.6533 738812.3822 715284.4461 720405.9509 641589.2241 795538.9125 883015.7187 809814.941 819731.7147 810332.4034 653579.8309 759231.1179 754196.3733 328397.6995 540681.8582 0 0 0 0 0 0 0 0 458712.6028 740046.1606 680823.0252 644735.882 605801.0079 906478.8791 837094.0713 666508.9085 825998.3802 696801.959 645505.7357 702143.2745 768783.6166 688962.4249 755674.2581 670600.4529 748984.5401 784496.4444 670074.1986 698938.75 597187.6484 723582.0138 706865.6621 850695.9243 666362.6165 814848.4088 755446.5456 704384.6544 863894.6467 699377.6262 847934.9097 877290.6317 784243.5775 911141.0288 891388.2891 1020678.046 989015.4105 863711.9471 921249.0829 1017376.876 0 0 380312.6287 187912.7108 38406.27624 57733.85408 414181.5731 571488.567 453702.4902 639090.0399 651473.5063 676657.932 699961.817 707275.841 712261.8657 647777.62 701467.7884 747681.9567 736660.7081 731335.3438 818100.1914 715756.9018 871361.1235 930576.2915 772139.9203 911701.639 937485.3757 987797.5356 801597.2717 836658.181 701550.3961 790393.8001 927018.8947 907906.1375 533241.1858 760247.2411 807791.232 733763.7682 838712.441 747677.9073 890900.6874 1037173.88 1018913.521 985834.7921 1152143.599 1172006.305 1023136.639 0 362818.1893 520816.0106 745827.737 344134.9723 78220.63703 113970.3922 466853.6411 480916.5266 554785.161 650165.0587 756634.1986 731760.3748 817815.6351 787140.5508 767077.2592 734549.871 743880.3411 796946.5955 848187.2099 851712.2533 865300.3974 745610.9911 784029.0054 860351.5465 884979.7713 501926.8013 510866.6877 880526.7013 896108.3843 975378.9466 964680.2881 955543.5475 1012015.066 799564.0266 1028350.003 1004579.604 917708.7006 939463.1673 1014240.456 965039.625 957206.288 896767.6895 899246.3853 1176915.934 1239580.13 0 1063117.674 356681.9767 345838.3336 435.545_294.4 - - - - - 435.545 294.4 4 435.722_31.8 2535171.581 206271.075 4612024.502 3429040.057 2336960.345 4363007.182 1978729.453 2759356.198 2418458.271 1412834.865 1413995.944 1324243.547 1850093.558 1767376.598 2249268.491 1986039.779 2280642.863 2295487.57 2404205.434 1864909.126 2098200.729 1863965.304 1837810.605 1572639.208 1596528.412 1079043.281 2047640.395 1945971.566 1958762.855 1277094.893 2087180.846 2150953.708 1646737.12 1595821.598 1798949.447 2272084.361 1991515.886 1243168.48 2304827.355 1638711.238 1736360.975 1775524.545 2361113.431 1435548.745 1646031.925 1915068.619 231642.2246 1480924.375 554522.3914 3935524.178 5574253.397 2351038.572 2178288.459 2058475.045 1645282.884 2558003.868 1513514.976 2032772.51 1955054.454 2164866.03 2197393.923 1982623.754 1244918.776 1499479.42 1978996.481 1713775.159 2332611.714 1659345.525 2273977.396 1883382.846 2678309.867 2243206.44 1798645.673 1475297.202 2431971.379 1560353.142 2210061.848 2278880.033 1623484.72 2078684.436 2411042.903 2143944.102 1755694.02 1563785.762 2409902.367 1700264.333 2429496.845 1988691.631 2347371.118 2422957.514 1897429.712 2125088.353 1293978.486 1080651.845 74933.43447 438375.968 2329746.088 2281726.663 0 0 2204214.651 2074654.189 1930947.661 2672059.272 1649139.399 1916645.013 2263476.415 2858928.131 3401755.582 825178.227 2384584.227 2739390.268 763961.26 2192022.87 2234726.476 2905685.869 2550787.073 2796078.308 2224337.909 1566255.399 2004051.052 1855113.506 2409527.993 1951537.909 2048196.036 2076003.729 2449085.274 1879458.956 936847.522 1500185.322 1579764.578 2889382.099 1597963.398 3118824.616 1556354.025 1475326.964 3334518.719 2625652.351 1170777.18 1763278.642 905667.5847 1316860.901 0 0 0 2191577.208 1034794.776 2085603.996 2255908.298 2311695.917 1426341.017 3281522.142 2356460.85 2224707.991 1617547.176 1790647.084 1632968.741 1485891.335 1500424.288 1664300.672 2904122.327 1679756.843 1214611.186 879284.8211 1300456.831 2074327.641 1941517.469 2130282.725 1765914.553 1783474.845 1862031.149 1121665.601 2236497.863 1485617.892 2522515.199 1535985.47 1804597.001 1583938.717 1538271.886 1986983.775 2186452.237 2117214.004 1715383.836 1994976.961 2779110.997 1417960.685 1426391.071 1000170.098 1921291.031 6163173.282 2649861.454 435.722_31.8 - - - - - 435.722 31.8 4 435.8633_26.5 1794581.544 0 821756.4179 509643.023 1977333.933 2017174.329 2446745.706 1802683.529 2026202.734 1744228.621 1392331.756 1542088.739 1239218.45 2860166.57 1907722.685 1500537.096 2317711.519 1723972.791 2916659.41 1680437.406 2036762.651 3244165.074 1826625.101 1896176.244 1766082.713 1948555.385 1689288.676 1348638.597 1504673.622 1701735.82 2134796.443 2016798.386 2080034.211 1670808.244 3019694.598 1850050.871 1465366.943 1855148.493 1971834.651 1791520.832 2150064.746 1856499.402 1637240.688 1757751.579 2085567.014 1985893.638 2152119.573 1028377.56 1086012.387 0 1350498.515 2901355.723 2194873.76 2133618.847 1968098.659 1499254.919 2564243.67 1971804.302 1810955.104 1830484.972 2304485.938 2220616.798 2166710.059 2037388.855 1855728.88 2014456.011 1705474.067 1614424.035 1811653.411 1852095.85 1984339.561 1966139.802 2024085.729 2386511.588 1969205.161 1704827.336 1938694.089 1902619.972 1935894.752 2498809.094 1794503.827 1766308.909 1896240.199 1410375.815 1970486.069 1514499.936 1711429.02 1875939.072 2312288.113 2399022.078 1735834.484 1742476.885 1740974.744 1873233.386 584760.5358 1294692.978 0 0 613369.3023 582307.578 2500496.684 2351599.55 1841987.929 1762367.184 1707576.291 2165127.9 2310127.822 1966296.475 2024849.618 1480712.603 1237635.249 1352046.978 2647640.323 1385390.045 1656829.567 1797492.405 2287826.243 1792936.383 1988727.017 1919946.152 2597999.947 2335104.299 1788135.432 1674530.471 2928113.577 1741638.818 2047832.001 1826642.013 1731463.081 3273484.148 2362138.849 1465825.222 1425318.217 1720160.668 2191796.555 1865418.85 2034700.449 2106194.533 1850309.533 2203112.964 2201783.347 2038452.368 688405.0336 663836.7732 0 0 662221.7995 257747.7132 2744426.441 2528319.415 1572499.743 2419944.9 2178771.457 2666711.123 1977512.728 1884130.698 1748821.746 1858526.59 1466278.404 1950477.198 2260064.528 1688234.367 1768187.442 2062403.688 1984107.182 1914951.806 1931506.21 2612857.555 2425447.058 1521433.302 2778538.533 2321353.521 2280433.106 1708589.252 1560846.977 2698653.123 1895918.793 2192430.794 1492718.448 1833469.437 2049961.102 1840755.034 2021895.704 2055847.9 2130265.789 2344197.486 2326664.366 538334.0249 729613.8748 0 1473188.222 435.8633_26.5 - - - - - 435.8633 26.5 4 436.0415_35 0 0 0 0 1255784.346 1256848.809 382748.8813 222379.7554 2156101.154 1261851.421 452969.4359 421867.4417 310501.4142 329969.0037 262476.5531 1952748.034 231588.7571 0 308027.8888 219848.9991 296222.5507 1719397.763 498930.4957 288379.3467 1179787.577 1071318.006 1256754.69 326857.5898 280268.3571 414466.6002 2464637.247 329319.2744 1051282.966 278102.3904 900744.0317 1595515.642 2067260.391 1719248.082 1731489.407 308952.6904 2850146.222 283515.1819 360590.6839 311265.6052 1040416.396 787598.2318 0 0 0 0 0 0 0 0 0 0 0 1364660.087 0 0 611170.5724 883728.4318 2348622.818 1022226.86 0 1309717.181 0 1227931.453 927522.6965 0 798465.7659 0 0 0 514645.9982 1442116.899 1064061.255 0 0 1512117.568 0 0 0 2687129.58 0 0 1635452.4 1136090.285 1225955.301 1749125.572 0 0 66774.45173 166026.6327 0 0 0 0 0 0 0 0 1229655.031 0 1656436.213 1934949.334 2349435.574 1001290.512 0 1628189.529 0 0 981036.1946 0 901739.0393 1030574.623 0 0 2114227.175 0 0 0 2033314.431 337656.9239 35163.76445 1040001.944 787650.2007 1012451.995 1845522.244 0 1527215.841 788810.1194 948600.6065 1373214.495 0 1691085.152 0 1120483.516 1019886.777 1494065.552 32672.7646 18521.49438 0 0 0 0 0 0 0 0 163598.3369 0 848961.7205 0 147933.5155 2105146.25 151544.0503 929873.8504 0 1776070.725 321414.7087 1010088.745 383637.8022 817920.7563 1125832.005 188622.988 662519.8725 0 0 701708.4411 184131.1063 1306204.136 1249887.56 307104.0246 200235.8542 399632.7552 209981.4599 2287786.356 3219222.177 531534.1661 1586122.909 1887772.486 1491390.811 1772284.295 1708927.027 300251.9257 303131.9882 0 0 0 0 436.0415_35 C08419 Glucoraphanin;4-Methylsulfinylbutyl glucosinolate M-H Unique InChIKey=GMMLNKINDDUDCF-LKOLALFWNA-M 436.0415 35 3 436.0785_194.6 0 433688.4159 795137.8814 949969.252 982650.1662 642422.974 329021.0227 368217.1514 382283.8829 363725.8804 380442.2635 659278.2408 311121.0994 337158.9842 352892.7386 306425.3665 352170.9608 386581.552 337491.8875 366187.5689 373435.839 342744.8262 320631.6084 424714.2279 324537.8968 381687.4138 363939.114 426536.2157 324940.9729 873952.0113 364623.2992 352520.5719 332474.1114 368162.8509 361684.8113 784261.0904 410483.342 343302.8674 405691.5392 367271.9064 396462.9746 335285.2022 377934.4196 357065.099 304818.4919 342579.8365 612697.2555 1085980.516 1213965.761 1006177.196 1031978.336 942439.7293 1291105.348 1130130.875 595630.5001 509091.3624 420014.9808 411724.5342 445188.4074 437339.4997 377697.1459 332162.9959 463953.8128 380416.819 283231.3499 351420.7636 413103.3626 337769.2566 311265.15 356999.3835 371593.3514 327032.1564 342358.3371 395294.8627 325997.5001 363550.0668 413363.0075 351485.1398 367118.0439 340084.6612 365599.05 370362.5349 358885.0188 350947.304 366778.8649 212916.0937 335113.2465 0 371062.6487 338050.3008 348085.5039 381055.4099 325177.9068 344757.9123 0 446074.3385 1042904.107 1200402.689 1080457.856 1105642.402 1179674.247 1163075.008 787949.4995 434255.2563 0 437049.3762 386227.2417 426870.7742 384049.4579 382197.7954 357073.977 323584.8152 349371.96 346081.3991 322361.1974 368773.1248 369034.7711 380130.3839 355802.1201 378423.7509 375504.4279 396824.8524 342105.1875 394889.3569 364505.2932 309972.0278 351563.6378 361655.9091 363649.1666 357877.6495 364441.2866 0 381796.1153 383196.7659 355895.0077 338980.4191 356329.3155 389002.3157 342287.2159 401809.5573 351874.7721 360456.9572 249404.3502 495326.2439 735008.2799 885969.9049 965884.728 1083772.831 1089596.312 994763.3945 819414.5313 484479.0349 323323.2156 297526.2279 333916.3619 281594.4869 717098.6354 810390.5712 378694.2917 284385.8606 332969.6652 281028.4061 291565.1437 290918.4385 369009.3818 375231.4272 342284.5002 333251.7084 340662.324 355145.9581 346815.1407 352819.2435 0 363245.7279 374102.1145 321829.241 351418.1438 410551.2212 364056.2462 380536.4046 316825.9644 384626.6018 305518.5934 355204.361 326201.7663 324079.3195 294448.5376 472433.7932 528152.7226 710068.6357 1157160.774 436.0785_194.6 C00916 Cephalosporin C M+Na-2H Unique InChIKey=HOKIDJSKDBPKTQ-BCOFYKHONA-N 436.0785 194.6 4 436.1464_41.8 654855.342 1088842.672 521716.5113 306539.5103 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 499646.0575 847945.9301 1261814.304 571748.1108 589452.667 853953.241 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 967065.7782 1346964.172 650578.4366 1069693.945 409598.3181 632912.2194 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1047387.642 808135.1962 862576.1184 670013.3149 653357.8063 624303.7824 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 534183.3768 823067.1819 810207.1899 1104756.184 436.1464_41.8 C17869 Sanggenon A M_[-0] Unique NA 436.1464 41.8 2 436.2421_175.6 2061621.998 1760960.161 605793.375 528666.0611 265983.8902 216252.2332 1192453.531 1189669.929 1415883.008 871182.8074 696954.5589 1213469.702 806500.5764 960363.3117 1145564.134 1363864.48 724840.0814 2164374.796 1171888.327 1499387.312 1015058.108 1317693.969 1517500.483 2111346.999 178010.681 172007.4871 1247805.226 1421005.484 1403613.279 2031383.872 1195668.131 1020703.94 1008142.163 1042485.591 1895832.335 1503089.073 1900012.521 1005047.377 1163755.934 889703.6801 932306.3883 994518.2821 2090543.831 844373.9492 101056.2242 213631.7121 767942.0157 0 1842900.638 489515.9462 460602.6125 524915.455 416381.3215 418317.905 1010503.656 1289243.094 1018263.117 1092886.814 1468687.955 1292998.657 886975.1319 1080477.302 719594.2022 1520002.195 2252344.728 1064904.803 1289076.733 991022.6283 1088732.093 998302.8321 2833746.798 1182309.608 342694.4396 318982.0742 2327869.878 786689.36 768169.2566 2428050.368 898198.1544 2399677.505 973676.155 1205264.914 2408388.514 1281963.961 793002.7454 1521431.125 1132366.703 1724830.525 1275745.141 1640899.762 1383746.976 1640729.116 486832.0809 387664.2178 470061.8411 495306.0067 712114.6876 611454.9827 0 423514.9761 201890.1044 170034.8919 1610950.565 1767568.511 1645206.796 1455014.65 1353854.281 2207764.86 2345990.9 1190470.442 1085426.379 1130691.401 1424565.381 1480124.452 882960.7357 1339357.38 1320404.198 1177618.242 1225712.881 1242777.715 47700.07827 0 1336761.016 1274574.232 1067798.434 1124472.722 1404895.929 1001157.508 927867.7749 1073702.541 1332362.819 1336626.811 1590162.84 1458611.285 1578880.441 1308909.64 3419202.983 1045465.057 1502752.53 1337793.692 306293.101 324002.0582 219149.6732 0 627580.0752 581999.7485 398821.9845 0 1525489.642 1384665.624 1298895.334 1880857.859 1048917.296 1446675.495 1369906.659 1290031.883 2265316.542 1429686.346 827741.5661 1002067.814 825404.6252 712329.2311 762456.072 1098459.142 2914295.243 881637.0227 1388659.905 765792.8852 895919.0518 623817.9723 761569.4666 626760.3046 913712.3509 1957183.175 431270.9629 1235199.047 667850.5399 1156994.63 1894955.016 2231113.882 753641.2262 2052286.473 2195203.106 1308622.824 657947.7255 228162.803 245170.1783 0 0 697217.4469 1060142.858 436.2421_175.6 - - - - - 436.2421 175.6 4 436.2527_195.6 1883045.791 3854071.269 2480301.061 2454345.827 388308.6926 386650.1344 184276.7734 93128.47373 262627.2223 81790.07485 260659.7145 380790.507 303626.3896 100234.0654 320654.6921 472602.0811 223486.0914 275676.9934 203745.3061 203350.3169 118732.1098 259713.5255 398192.1028 702894.4641 329999.5481 337338.9596 323479.8696 206102.5962 66899.74795 815488.9704 138298.3361 270001.8431 389467.1294 279447.1201 239726.5229 73426.61713 174405.017 186559.6775 172138.4778 425052.613 224659.6534 131517.5629 51589.63647 338430.4491 360740.7722 334879.5129 2564120.859 2727429.706 4100830.961 3227692.122 3332137.069 3351867.089 429726.518 404991.7922 115250.8302 131856.9217 767686.2274 161190.5246 144997.811 168789.884 249104.8826 261322.7499 895108.5716 430992.3229 275923.1089 269459.312 186056.2478 420270.5441 72271.60151 338387.3518 125431.0649 260437.8568 301762.0635 302870.0675 284439.8277 209365.4802 569040.9349 223455.0626 108656.0358 219518.3452 310188.1789 350980.8457 134304.7233 309169.6458 88305.00412 113700.3796 145227.3396 722624.2533 243838.183 128925.5245 231267.34 258554.4388 357287.5967 474586.8996 2947467.913 3206936.017 2781232.586 3451976.197 3522043.892 3200759.31 439464.816 394328.1322 131196.1816 405646.2868 176876.6029 98242.96248 222237.0698 92959.323 329344.1058 763249.3877 245322.7945 25921.94778 137740.9129 293012.1778 275226.9687 152871.2405 509770.6268 365529.9274 249689.1082 257886.5517 324817.1214 424684.4963 335800.0636 451900.9614 574246.5176 375534.0497 106168.9997 487129.6941 630568.6581 242594.8599 22037.64628 324475.8984 539653.5324 163851.4086 411511.3462 299881.4871 187334.3021 203567.3626 185797.8738 333583.5011 402204.9279 402145.7456 2615908.158 1514681.174 3466194.748 3248825.164 2515888.911 2797533.065 343067.9052 316399.3501 260976.6741 113133.4807 585714.2462 235351.0817 254669.6272 114717.7051 396447.8129 404291.6114 400821.4229 157336.396 220114.4762 104727.2017 184675.3244 152922.1465 153272.0784 189740.1668 260117.129 249164.2229 211651.5535 114705.1176 161019.4927 205241.8287 279899.9728 155035.4046 304187.3363 181412.6495 169937.1831 303487.4724 486401.9035 151838.5442 89361.12502 90279.65144 156604.1643 174316.5473 313249.9625 321351.9841 313714.2607 2784518.689 2875977.523 3649726.703 1589093.953 436.2527_195.6 C20542;C20593 13-Desoxyterpendole I;beta-Paxitriol;10beta-Hydroxypaxilline M-H;M-H Multiple NA;NA 436.2527 195.6 2;2 436.2711_239.1 0 0 0 0 0 904889.2563 823816.8005 1159432.204 1941382.776 1160281.091 1395100.955 1260632.532 1337812.749 1525273.945 1504793.344 1378389.881 979030.372 1721387.098 1433478.842 1476466.113 1901584.942 1835265.489 2338806.525 2234343.984 2984956.909 2973866.659 2754221.053 2852467.275 2545912.184 1888413.377 2702071.325 2809879.481 2377495.706 2613305.23 2720408.459 2738204.813 2825209.387 1879659.426 1638172.238 1990095.521 1712039.245 1758560.181 1789597.69 1731885.04 2228000.702 2144524.482 0 0 0 0 0 0 0 322284.8657 304122.7298 516698.4466 1094668.301 1062498.858 1257930.883 1245148.176 1492967.698 1821176.643 2605449.797 2280814.216 2127080.958 2194782.471 1957862.415 1983400.695 2216433.394 2173722.527 2213054.556 2091712.05 2676178.45 2883555.168 2326885.244 2089986.686 2336370.518 2283438.912 2203127.369 2123527.68 2137261.522 2077445.727 2299455.267 2245308.928 2479488.699 2295669.051 2424990.31 2110108.534 2822193.382 2417199.036 2682775.783 2403564.571 2940357.567 2826606.522 0 0 0 0 0 0 205412.2894 296727.4512 608033.4893 1263816.719 1882844.5 2011264.302 2017230.857 1975007.355 2139344.905 1966980.776 1939291.004 2166687.605 1572935.232 1943610.632 2142675.104 2359427.85 2616737.182 1970969.08 2270659.097 2149122.897 2983324.336 3080291.689 1863017.159 2486658.944 2136931.45 1937148.908 2065383.059 2266089.916 2033035.673 2100474.921 2136369.351 2495275.182 2481097.306 2761284.037 2357122.211 2686749.49 2491278.398 2539206.184 2336084.962 2617395.892 3113880.177 2996611.817 0 0 0 0 0 0 427423.9366 575781.8498 815278.4304 1850074.634 2607376.284 3029128.172 2685304.456 2579611.625 2340090.331 2122354.616 2518685.338 2670683.136 2386037.218 2445004.952 2617720.002 2304448.21 2571640.95 2326244.265 2698191.526 3392995.158 3568912.232 1602497.779 1605660.583 1754101.77 1962718.972 1670786.302 1565582.102 1506496.71 1698269.173 1986155.258 2094816.677 1499560.246 1963216.198 1529804.056 1755062.377 1676555.854 1675295.997 2305239.851 2475308.665 0 0 0 17473.33187 436.2711_239.1 - - - - - 436.2711 239.1 4 436.2893_213.9 467305.1622 0 0 0 108108.3393 101509.1069 883828.323 820051.7711 642256.9496 749434.6538 611464.9922 600598.43 1056832.775 841075.186 829479.6349 833291.063 732853.6712 804996.3578 856713.5183 863312.9776 722622.4226 714636.8864 1080981.044 873249.5912 352002.316 239098.3968 1002556.669 981284.8895 730182.2239 819772.7866 989861.7369 1142580.156 1022561.903 992499.1617 879269.9874 617459.7581 859279.7227 800729.7085 676169.9049 679824.8296 458353.7269 460452.0084 487693.15 234402.1567 143450.4669 151244.7966 0 0 0 0 0 0 0 0 680471.3054 896720.0256 734628.5813 661087.611 565576.5144 669124.5913 792129.5302 318738.4319 447354.359 1080087.826 698456.8807 851663.3053 852705.7238 1088795.216 922478.1199 869333.2901 736225.4871 628761.1784 205697.0742 218017.4468 643729.2498 876326.5296 568865.532 983745.4391 738045.4219 521967.2793 865424.1107 903757.342 630916.5384 835938.8744 768335.5021 872787.1553 690185.8521 512796.6413 656612.0435 686779.59 916435.1781 876412.4796 148850.2264 114627.3855 0 0 0 0 0 0 72107.32691 61388.0031 615377.8933 941773.3592 918455.946 726951.1451 661526.9221 892277.2896 808621.2924 845207.1607 647834.9176 658202.9523 681640.0736 549581.4867 678764.0301 764418.9363 877349.026 645654.9227 779066.4298 887075.8601 244061.3871 264828.3629 770104.4222 895747.9563 678835.4197 830219.696 685038.0449 949325.4221 601971.4473 1013507.292 760186.0549 606859.8942 994855.0154 880564.1702 720824.2626 847440.6978 1068655.329 700754.6413 723954.9581 833262.4604 116648.3483 141952.0467 308939.9584 0 475641.0058 0 0 0 263395.1338 246477.5015 625460.083 772622.1947 598925.7012 1021358.625 908892.5243 981744.6619 813218.0774 986011.2053 797863.3681 1115962.989 719807.4766 470361.1392 1181165.767 888332.8075 594392.995 971654.293 852457.2403 411833.3226 0 360675.332 675119.2889 437906.8292 645049.1622 511734.6183 364177.2319 568793.3167 804421.7527 844573.4736 1038223.819 521832.9262 739073.9849 686505.7911 589199.2691 851128.0977 631440.5977 285581.0759 222963.4614 0 0 0 452028.7076 436.2893_213.9 C16146 44-Diaponeurosporenic acid M_[+4] Unique NA 436.2893 213.9 2 436.2972_206.7 0 0 0 0 0 0 69671.57981 262736.0028 421991.9709 0 0 58594.06502 0 0 61228.78637 0 106226.0431 0 51638.06682 0 58003.96534 64902.37249 48642.49715 328591.7948 429208.3808 0 177273.3769 0 0 433982.596 0 0 70450.31107 0 314355.6748 88942.04856 89588.90465 133866.9687 0 131766.4253 190995.9071 118266.7475 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 509231.2976 0 0 0 270469.0124 0 0 0 113460.3317 98716.80872 0 0 0 0 0 82777.36901 306313.8903 201426.3142 0 0 0 0 0 0 0 183285.3545 0 0 0 0 0 0 0 0 0 0 0 0 0 247876.4516 0 0 0 0 0 0 0 108068.4693 47935.56185 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186354.2371 0 0 557638.6939 0 247976.0767 200130.6187 0 0 0 0 0 0 0 0 0 0 0 419797.4496 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 436.2972_206.7 C15720 Lyngbyatoxin;Lyngbyatoxin A M-H Unique NA 436.2972 206.7 3 436.4847_20 117985.0109 0 0 0 186240.4773 1259436.73 167565.1549 182663.0408 723131.6272 202172.4853 147233.7736 90591.41114 1197629.386 304964.0094 173407.9181 170597.2393 159936.8922 139460.4362 164257.4055 163028.0641 178908.3418 234738.8836 364428.0864 184136.0894 1463872.976 1080497.078 156522.2336 149634.0588 219506.7289 290420.4422 211092.6257 189499.9451 395713.413 198559.4123 198155.4563 475325.4012 201563.2175 200067.4076 171960.8496 316334.096 198684.2548 171867.2753 1904899.631 176213.7687 1203972.324 1087797.716 0 0 0 867801.6881 0 0 114162.2833 226538.87 270374.4384 184039.8289 274546.4612 288880.0621 207447.5567 150767.4286 246048.9197 226372.8193 321188.6467 852042.6686 353530.6218 359715.1063 307549.9316 2769435.014 359309.0042 451822.6835 249785.0595 538096.829 267767.2626 305451.7372 385679.4728 431340.696 343315.7991 410651.1452 343350.0922 345589.9711 437517.9609 854762.6506 323488.9897 571516.3285 308409.0632 337663.7596 445835.8354 410817.1959 266480.37 367958.0775 407007.0553 407497.9876 320426.0771 341070.5054 407961.3953 325591.6964 0 3247294.951 1353664.159 206399.7516 245191.1423 221965.1999 345029.3562 239105.4559 326288.4761 269615.1624 331695.9212 338884.3874 301954.6545 141775.2689 275602.0449 224439.4423 300297.6165 231521.7739 259782.2561 274430.7399 312838.7075 273080.6316 260968.8598 250077.7949 255106.5977 245580.9399 250325.1235 281251.4003 266697.5771 242830.0464 246577.2663 264565.9613 270420.2553 232570.6895 309198.2596 267449.7621 288219.3105 309308.5376 325601.948 282511.9476 280019.5381 409896.068 297847.597 312275.5249 275832.1625 272745.0168 776446.9651 1626410.099 859163.409 3385353.279 709850.9675 1407757.444 186739.977 194033.756 264195.6414 188507.3721 191020.5555 203703.1943 208498.8136 250299.5556 373780.6832 243311.6423 251869.7173 223552.104 361662.0082 271707.4555 241530.7645 227096.9098 254099.7631 247372.2594 244958.4631 183358.505 205436.3047 330729.1279 269641.8993 152742.2765 208516.5337 166946.1541 257681.9354 348819.1173 254243.0654 238446.6832 914120.8863 254838.6174 228347.7232 344713.0441 252522.2821 253172.1503 1489687.646 261909.7385 267738.9063 76015.06554 1431837.431 87423.19995 324800.573 436.4847_20 - - - - - 436.4847 20 4 436.7188_38.4 0 4357810.039 3431652.933 3748996.801 0 0 0 0 0 0 0 0 0 110269.1074 0 0 0 0 0 0 0 0 0 0 0 0 126803.7624 0 0 0 0 0 0 106392.2256 0 0 0 85937.91042 0 0 0 0 0 0 0 0 3079653.528 3033485.992 5880889.789 5446569.825 4461053.974 4070765.019 0 0 0 0 0 0 0 0 0 0 0 0 399280.3545 0 0 0 0 0 0 0 0 0 421055.4026 0 0 0 0 0 387253.9246 372393.8659 482285.6804 0 0 0 0 0 0 0 0 0 0 0 4462123.705 3632541.072 5025829.014 3110977.179 4046128.508 3636532.312 0 0 0 0 0 0 0 0 0 0 0 0 68184.01349 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4477935.429 4400689.749 4418700.484 4482016.246 3270598.285 3666624.205 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 3733865.647 4009079.938 3931012.256 0 436.7188_38.4 - - - - - 436.7188 38.4 4 436.7332_41.2 1123053.033 0 0 0 1763621.641 1354760.301 1298209.605 1433155.025 954310.1049 1773390.433 1871785.829 984654.6434 1243878.51 1584252.361 1504231.225 1266434.079 1101563.952 1156700.349 1803969.48 1298112.332 1122476.531 2719108.678 940324.1041 1815549.129 1549316.014 1602797.014 996274.6946 1351786.89 1540973.818 1471200.373 1286262.383 1744318.347 1247315.449 1771798.494 1470670.312 1134841.72 1286600.972 1407908.642 964030.37 1468098.179 1444072.648 1536570.846 2538946.284 1678626.192 1447743.108 1506393.406 0 0 0 0 0 0 829496.9899 1276305.803 2082429.411 0 1120646.256 1351460.186 1524792.357 1310483.711 1216947.996 1426491.666 2801952.063 1723392.69 2027497.53 1126123.737 1212080.284 1275269.433 855185.1097 1961121.923 1190638.481 1647648.943 880916.8862 849555.7795 1641416.488 1544534.873 1389150.315 1170243.963 1933720.281 1344781.199 1401389.589 1717067.701 1329604.832 1699036.572 1645645.01 1285955.338 0 1470815.702 1233155.988 1291868.911 1125563.793 1487899.91 1321059.999 1720657.034 0 0 0 0 0 0 896122.9582 915157.0152 1949239.612 1612090.431 1687147.878 1379849.818 1466113.175 1514163.26 2130821.05 1151157.857 1041248.846 1076225.993 2170997.021 1642058.558 951473.1269 981297.6363 1382266.024 1652749.159 898641.6541 1470524.631 693404.4443 821940.1929 987222.0262 1382029.374 0 790677.9682 1170211.708 1017371.819 2063076.223 2163919.072 1868849.4 1148619.807 2210262.462 1098957.158 1810629.079 1283740.85 0 1267761.251 1896804.022 1610319.734 1503392.602 1141202.718 0 0 0 0 0 0 800121.8286 819500.7054 1852643.293 956188.4197 1248854.909 1127090.336 1427799.01 1602391.54 1287314.181 1341512.864 1185000.419 1137777.282 2524550.856 2349648.634 1950335.029 1492513.911 1416267.534 1261122.079 1093809.881 784876.3835 892803.3727 1430554.942 0 1362143.822 0 1582574.517 1641321.656 1821334.031 1752951.871 0 2051062.962 1313574.948 1793983.503 1068197.459 1485645.567 1168779.654 1982840.086 1626053.323 1258311.494 0 0 0 915215.1766 436.7332_41.2 - - - - - 436.7332 41.2 4 436.7438_35.9 2038597.105 0 0 0 1198392.772 1306746.31 0 0 2873041.6 0 0 0 1128089.96 0 0 326266.3118 0 0 976530.3458 0 869350.3352 889056.1104 0 0 2503256.108 2199148.461 626747.1831 784579.5155 0 0 0 0 1163240.637 542771.3569 0 2926256.281 0 0 0 257835.746 0 513812.4402 0 0 1085784.05 3168607.953 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1760813.92 0 0 0 0 0 388519.6087 1597801.266 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1127374.934 647485.2748 0 0 0 0 0 0 0 0 0 1008427.036 0 0 0 0 0 1819221.326 2032397.727 0 523108.5187 812731.2028 0 0 0 0 0 0 0 0 0 0 1274513.532 4840697.945 0 2069531.135 1811110.032 1891150.607 0 0 0 0 1065442.97 0 0 0 0 0 568081.1515 662832.7811 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 942769.9171 0 973402.9955 0 0 0 1304420.526 0 0 0 0 1573752.583 680848.6683 0 1370964.168 0 0 0 0 0 0 0 583771.0731 0 3166461.89 0 687171.7184 817049.4297 0 0 0 3890631.214 436.7438_35.9 - - - - - 436.7438 35.9 4 436.7578_30.9 1733518.829 0 0 0 2557077.629 0 3089074.302 5345056.098 2486111.326 3011791.951 2658457.334 3083784.635 5316503.239 2607533.46 3967708.885 2869020.094 3866440.992 4330137.134 4667795.26 3132890.132 2928082.321 1723334.403 3002075.714 2863950.273 0 0 3150584.78 4473725.85 2221083.61 1704499.235 2920726.223 2935901.954 3257118.203 3170632.006 2428157.051 1596050.016 2880424.43 2287019.495 3581796.144 2369734.877 2225548.566 2864039.258 0 3589740.386 0 0 0 0 0 0 0 0 4140129.927 3640741.421 2163015.092 5179156.049 3797136.216 3554887.351 3425177.817 4248244.894 3684577.781 3095946.249 1183202.672 1672762.631 2592661.78 2590671.962 3722222.324 2912113.898 4134811.52 2435009.595 4262221.378 3333019.601 3315573.544 2139324.491 3814992.233 2432748.889 3799424.812 3619854.828 2039431.66 2723964.926 4193568.076 3296552.979 2459356.208 2206353.616 4227244.444 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0 95932.07596 0 283422.3827 219951.5098 0 0 0 0 0 0 459855.4875 519849.8635 276372.1556 275360.5472 274605.6126 266292.0482 298930.8302 0 306793.5228 303594.6739 295627.5321 231012.6395 233308.9713 239831.6213 303976.88 223099.4631 212269.837 147747.5945 235819.2302 212269.4502 264753.5524 297473.1856 209078.9184 288159.0379 208829.2078 168242.6266 220513.9622 202453.9471 156456.9048 194766.4967 179715.388 250131.8454 200561.8718 0 275988.7889 284286.2991 0 324258.1783 0 228958.0879 247104.757 189698.0096 0 0 0 0 0 0 424462.5714 425943.0202 304775.3023 268151.6856 306606.5731 208883.7588 301961.9298 352561.2551 270736.1741 0 0 195662.8673 204997.5308 287601.0167 218145.2594 225992.8775 265563.9986 273208.5197 300413.9153 230321.4811 203626.6264 220871.4761 228955.3743 0 249893.3501 238147.9098 214947.2821 0 0 0 0 295093.0152 277726.2273 189025.2353 310932.1782 252686.5328 335015.9578 260923.1534 0 263484.8536 205687.1808 137019.6236 0 0 0 0 0 0 411251.0538 418490.5247 302058.967 284845.9315 0 220160.1038 0 255507.2687 289860.1693 307808.9072 242989.5335 260009.5804 277049.3527 234905.2045 240758.9693 289687.9723 321572.9382 0 280118.2443 264365.418 201022.7802 180565.9904 211340.3389 0 0 151733.9227 0 0 215385.7688 0 0 0 0 0 0 0 0 112215.5121 138758.1062 0 0 0 0 436.975_237.9 C03360 4-Nitrophenyl phosphate 2M-H Unique NA 436.975 237.9 4 437.0378_19.8 0 0 0 0 302342.4286 270306.4386 0 0 1039307.975 76890.15475 64110.69354 351189.9044 0 0 0 0 0 0 0 0 0 57767.86976 0 1624002.966 393954.801 277431.1737 617817.3455 0 0 263176.6006 0 267378.5889 60195.05281 0 0 5209701.459 0 0 0 0 0 0 24566.8633 0 286261.8257 323678.5589 0 0 0 0 0 0 0 0 0 0 295296.1192 0 0 0 0 0 0 0 0 0 0 0 0 0 295950.5389 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 546803.6124 0 0 0 0 0 4355435.398 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221648.0476 0 0 0 316629.8778 0 0 0 947802.0452 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1619437.691 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2839351.176 0 0 0 0 0 0 0 0 0 0 1588739.147 0 0 0 0 0 0 0 437.0378_19.8 - - - - - 437.0378 19.8 4 437.0504_37.6 1048447.322 6295873.045 1591869.575 1721517.559 718550.6101 682480.32 0 0 0 544893.8227 0 0 0 0 0 0 0 0 0 0 0 0 0 0 654492.4892 709096.5435 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 686883.4397 609551.6086 1629798.084 1674282.842 6697632.966 5085966.248 1404134.41 1845927.005 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 1164893.248 1284125.34 4586876.187 4817158.353 1154129.678 1169967.701 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 0 0 0 839838.5106 953104.1898 4760182.285 5069335.482 1378189.378 1506996.875 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1257986.591 1296365.829 5391018.82 0 437.0504_37.6 - - - - - 437.0504 37.6 4 437.076_194.4 0 437279.2753 585345.0379 565300.9418 605704.2841 452308.6371 147197.5327 132912.0718 0 182441.5747 175141.8189 381768.1503 224469.7723 164627.8985 188950.8901 120890.9278 180924.8232 159546.2863 172710.3992 213158.0824 251795.4848 182987.2241 286100.3061 209822.2552 220615.4133 178621.2959 263255.5884 220766.7586 243818.1562 564636.5614 251539.7001 191340.5341 227277.9063 207192.9506 246034.8341 589025.5147 256873.0659 0 261459.5992 296723.7962 145209.8884 200586.8915 191440.2095 209627.6684 208059.9798 248344.5912 372507.1347 573851.4038 880525.4328 716269.3629 572953.3457 685367.1019 816171.595 710419.6209 443341.1703 333982.0624 342192.6502 207495.1938 277434.3191 341910.7264 215139.4485 274545.8426 267900.7486 139666.5914 152773.5643 218560.5268 272191.388 152914.5262 163607.3931 184388.8014 208361.5592 228323.4711 219541.9342 246432.9942 179664.9794 166264.0104 222519.5328 233883.4778 228091.2567 236951.6187 136134.3769 274438.257 230665.8534 187924.5666 195363.5921 207317.3048 164998.5487 285061.5306 160431.3116 188691.5131 158107.0377 184969.6924 176461.9127 188658.1367 311938.388 407543.5895 609800.862 757591.1379 671642.4726 703039.3022 779705.2276 722286.8316 480287.2072 328521.4443 249390.2434 274662.7673 247291.578 278723.0824 247206.0693 277321.2789 226014.0594 261163.5075 251524.9303 200058.4761 113492.3977 208166.9868 156808.9334 229935.002 128287.7535 126773.8461 215536.5546 231912.1374 217208.0134 225039.1259 226460.455 202973.177 205993.5855 214804.0079 202294.494 219890.0903 160707.9939 159724.3076 331403.4903 244092.7459 239641.2456 201565.3138 247042.1216 240831.6339 237067.5694 223920.107 144862.2955 227604.3859 266259.6893 401300.4285 520197.5355 590360.8937 643104.5137 625311.2967 655897.2821 649363.6949 559852.8547 320080.5199 263567.9461 215671.2 187747.5616 169912.0392 461515.2391 506732.5422 182829.4059 115742.2033 196307.1752 149922.1252 124842.5155 135047.6959 188195.8258 204096.3076 207893.6582 194681.0225 198183.6836 228190.4317 193750.5919 205974.2648 231361.3136 256326.1769 267368.4841 214215.1385 242523.8725 244972.9536 238925.2997 241583.3003 228635.5084 191529.265 194716.0839 212111.7453 153721.7939 207733.1292 200726.0684 282684.8027 483156.9499 465298.1015 743478.5871 437.076_194.4 C06568 O-Carbamoyl-deacetylcephalosporin C M+Na-2H Unique NA 437.076 194.4 4 437.1592_45.9 4921548.34 5523266.636 4508060.676 4053690.613 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1043122.148 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1019500.18 0 0 0 0 0 0 0 4323592.34 4522324.287 5738133.094 4170482.139 5181536.239 4778898.089 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 4488162.315 4767157.301 3643370.784 4346084.118 4597207.512 4533163.336 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 0 0 0 0 0 0 0 0 0 0 0 0 4524964.195 4197269.367 4243975.762 4663792.669 4390707.995 4541732.692 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 443446.1067 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4563510.373 4646696.729 4929295.93 5821292.138 437.1592_45.9 C17868 Morusinol;Oxyhydromorusin M-H Unique InChIKey=AFOKZNPZDXHDHD-UHFFFAOYSA-N 437.1592 45.9 2 437.2137_62.8 0 754950.0032 303035.2972 355254.7252 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228467.4725 243574.204 924021.085 799955.9156 414724.9764 385645.4329 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 223287.2377 365174.1764 657120.0457 609218.4363 496900.9382 307936.4451 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298002.2088 203787.1675 839062.1471 771116.5611 455392.239 583940.0153 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 0 0 0 0 292483.852 468932.722 665887.3583 0 437.2137_62.8 C00371;C15545;C16823;C17864 Zeatin;N6-(4-Hydroxyisopentenyl)adenine;(E)-2-Methyl-4-(1H-purin-6-ylamino)but-2-en-1-ol;trans-Zeatin;cis-Zeatin;(Z)-2-Methyl-4-(1H-purin-6-ylamino)but-2-en-1-ol;Distigmine;Atractyloside G 2M-H;2M-H;M+Na-2H;M+Na-2H Multiple InChIKey=UZKQTCBAMSWPJD-FARCUNLSSA-N;NA;NA;NA 437.2137 62.8 4;4;4;4 437.2383_175.6 4086510.17 5536964.962 1156891.8 1087514.024 634121.881 422918.9566 2906305.057 2660625.305 3826419.077 1916786.977 2691587.307 3356077.639 1927251.407 2270352.27 3126129.378 4101988.782 1589049.636 6391586.789 3210272.128 4037476.248 2949296.554 4581305.25 4981275.714 7480447.863 282566.4819 312092.0492 3929775.886 5116275.905 4461126.98 5446654.742 3395921.086 3098494.234 2995316.233 3167523.554 6477773.282 5221715.883 7136885.446 2684703.809 2585742.324 2180052.404 2229013.051 2532500.248 6036130.277 1873527.069 246875.4349 280283.3986 820269.43 812205.5624 4714970.158 1823874.421 1264342.177 1280035.923 1330148.43 1297433.004 2882491.075 3443344.585 2630248.542 2714615.869 3841904.715 3424485.359 1997858.848 2716890.502 1881253.751 2905809.816 5670033.151 2407887.731 3205607.353 2407767.691 2786692.23 2426277.914 8990734.954 3295041.338 853006.7554 863591.3297 7440771.421 2057875.985 1981896.959 7681015.584 2207060.909 7642568.56 2597226.904 3411802.876 7413846.5 3785310.364 2004282.061 4607096.75 2952766.013 5270457.967 3504455.136 5016935.293 3765968.202 5084557.696 1233463.74 1259052.668 1333394.493 1429564.014 2222953.887 2318259.645 1261168.146 1201407.491 723598.516 668651.4198 4957041.695 5303041.619 4941402.67 4078780.448 3778748.429 6958944.937 7723495.754 3667594.195 3004884.076 3034936.091 4123479.885 4349460.14 2056728.572 3548480.661 3582977.882 3196772.178 3282933.525 3283003.644 45712.52139 66837.7093 3902802.82 3443627.238 3020369.019 3162428.437 3856737.109 2672078.63 2597274.513 2774919.356 3703200.987 3702542.828 4724652.59 4044510.438 4982794.761 3510525.322 10734496.35 2652848.47 4574857.773 3548220.948 669515.4228 686128.8962 828557.5693 983296.5538 2171801.064 2615240.526 1596228.029 1541410.003 5554259.11 4980755.55 5079171.656 5781154.057 3256970.719 4065596.288 4246582.386 3551837.981 8863552.741 5840366.67 2520246.783 2926697.913 2486073.676 2157644.263 2049225.491 3288757.267 8661309.084 2496393.819 3900372.094 2123342.312 2259711.789 1570693.779 1899857.939 1574507.306 1797297.354 4743640.25 1138825.033 3305581.922 1397271.998 2807318.988 3729287.187 5327364.163 1732310.765 4876668.628 5353460.526 3127221.545 1368584.862 593961.0292 653270.4862 768935.2537 1034301.894 1982391.719 2931775.457 437.2383_175.6 C11959 Avermectin B2b M-2H Unique NA 437.2383 175.6 4 437.2463_175.4 406255.0289 221382.5269 0 0 0 0 0 0 137879.5646 113993.223 0 138736.9187 104002.88 272663.9314 135067.1226 144749.0811 76626.51334 294067.1718 262448.0014 161160.0263 0 220677.0023 158790.9512 263597.3038 75029.52951 0 101525.1205 159284.8595 160330.2029 276332.4948 180979.4318 122844.7416 90576.54614 185888.5186 196627.5312 157086.1047 207552.6839 121335.2806 120051.4067 120373.762 174152.2386 129407.7226 242385.9563 0 0 0 0 0 0 0 0 0 0 61089.28442 140048.5315 281969.1339 148075.9047 159524.7286 212311.8908 226042.0071 115163.4795 0 85688.53036 235670.2285 401749.3141 156714.1865 184957.2852 187433.2489 190262.882 129241.6911 425683.7231 150189.2807 0 0 314283.1919 124791.5616 92937.49667 311692.6828 117295.8071 321230.0482 154465.502 166005.1819 310109.3926 177548.903 110569.9592 182353.6772 189884.4084 215541.1785 186407.0785 238238.4417 188297.7739 215609.1811 50514.73986 59203.8843 0 0 0 46986.30051 0 0 0 0 244725.8538 289118.5466 222776.9809 186659.1242 163867.7565 276916.6901 315616.8913 135997.9086 168679.4718 162078.7738 215603.266 187659.5679 102395.1777 169970.7947 165798.4109 140185.6653 166974.4371 166840.7533 0 0 238420.5566 166331.0364 155948.9084 153581.1816 188699.4989 146985.3065 121403.6082 135548.779 165570.5304 171898.7362 233295.9578 184956.6517 204931.4645 218155.4675 420447.3562 175801.9437 188152.1033 197818.6382 50972.85318 0 0 0 0 21923.17971 0 0 204256.566 175592.9862 225580.0698 270529.2037 175882.4012 303879.179 144699.421 186149.8251 290294.1225 163529.061 137734.0949 170827.0016 148086.6409 174012.9078 81692.91703 189963.7194 397430.8861 121544.7287 182642.7959 107264.6505 0 90226.19161 98391.95165 166055.0584 133897.4305 262548.5842 74304.53428 169210.5335 93314.84587 244289.9005 244200.9479 313696.7328 0 288266.0892 281937.689 195448.9855 169770.2111 30659.47042 0 0 0 47542.79432 91025.91344 437.2463_175.4 C10857 Darlingine 2M-H Unique NA 437.2463 175.4 4 437.2614_200.4 966049.687 3894639.587 3254214.023 2937842.457 941170.3796 1186480.901 329097.2146 444113.7672 363037.9822 329938.681 556890.041 858034.9373 613506.8217 391517.3895 772798.2661 523481.1031 854604.5643 540532.9099 697567.4469 337654.3684 449691.8147 620883.6289 918725.734 980017.7418 922033.3991 981243.6737 866288.7618 651510.1372 249246.2148 2545141.434 379950.0224 456539.3726 626622.8022 1032278.966 515529.7478 2296554.21 408032.7794 324634.1459 378326.0067 889560.5388 431615.3398 384309.7356 170388.6326 450179.4925 928586.8022 829249.3338 3317981.978 3375398.08 4326683.964 3189453.631 3608802.947 3921446.023 1107321.48 997949.6824 401868.8784 499919.927 2089757.232 560810.9268 490008.1202 544472.0402 633131.585 369296.3961 516537.418 563849.5247 234133.0594 674181.9655 399407.0279 750111.8182 1045893.896 681659.7822 433255.3016 416986.6089 798956.6114 841279.1651 768395.5087 540699.6632 714286.1763 673449.9956 515613.3195 607099.0716 911498.3495 864727.1697 291039.6532 736530.3924 365483.8566 529038.4373 429335.3003 758869.7682 520100.6608 260525.9495 398705.4511 2143178.013 892892.6356 880836.6598 3748973.928 4118606.456 2656858.828 2798482.302 2854880.911 2765665.775 1103869.947 903035.3205 446796.6454 587620.5362 526938.4074 593208.9662 437180.6546 672401.0499 323531.038 1045844.685 622952.3951 348121.8044 516432.9405 186657.3623 589336.0969 928323.7935 892082.524 735306.271 556413.917 392773.8265 789152.0718 828159.8474 752316.755 950440.2932 589244.797 757297.5823 583241.3313 797862.6389 916382.2471 857788.8524 234433.1162 930413.7236 1123154.556 391832.5208 549971.4942 571038.6434 555545.5714 717789.8501 791194.5578 732741.9005 833533.7825 828230.0167 4090823.782 4827509.386 3945298.146 3233903.165 2752349.595 2783917.587 1077054.517 785117.146 654857.1789 483386.6483 503053.4101 508414.4791 0 600529.5243 890755.9426 776700.2614 1869941.218 884830.367 748465.7417 276452.5226 375246.7168 420519.4453 342075.2212 502798.4154 379415.6976 660865.4811 605485.8348 571654.1106 564160.8487 284056.2453 443614.4514 580543.5833 572970.7643 445298.1453 326632.9082 532325.6583 457264.67 410317.1225 0 319557.7171 407771.1377 523175.3271 772566.4632 687827.7215 791143.515 3215694.104 3769505.464 4258090.485 2366090.183 437.2614_200.4 - - - - - 437.2614 200.4 4 437.2735_255.9 324763.7973 948314.664 0 964913.4018 829572.9534 910300.8277 975488.8553 1338846.451 1444603.819 933610.5976 838265.7765 1202716.969 1570533.949 679720.3848 1078345.075 1692346.089 1292543.516 1352363.426 948964.8727 1317435.602 1720773.951 1237380.602 1359131.83 1724210.566 1550641.67 1830250.542 749704.9412 1286542.189 1525365.692 1062843.475 1128627.882 692617.6075 1524648.195 1779280.694 1622298.495 1941621.804 1028806.678 1466957.4 1311413.734 1978237.479 1284261.5 1210971.362 1430877.191 1736235.178 2545898.019 2187728.636 2030799.558 1602897.769 0 1721095.665 1457857.996 1819386.759 873976.4407 1801875.536 605871.8939 1315337.741 642837.4808 1267864.338 2213452.828 1098799.675 1636269.129 1028381.42 2072322.373 969696.7913 817998.1829 786926.9984 952854.1682 1021325.671 1282200.164 783977.2187 1472435.168 2120898.334 2428521.677 2129408.345 999642.7277 1391969.098 995115.9504 585991.8228 656576.1312 1575316.986 1422208.981 1445554.527 1153866.698 1238393.873 1170074.5 1214762.115 1405853.174 1727894.855 1827909.92 2169231.402 1840087.044 1602958.793 2023574.685 1431295.54 0 0 1955863.318 1395271.418 451007.8525 1142131.89 1617876.458 905399.3197 839792.7128 1245076.816 1022170.621 1359314.906 1054020.779 1465298.454 1409914.511 1456415.453 1160745.986 925454.5927 1197325.419 1097627.678 1307662.027 836594.7464 1472610.772 1554285.038 1099419.536 1413134.319 3186900.875 2757354.094 1230640.747 1297546.413 1063110.497 1846944.183 1907419.771 1520562.427 857555.0229 1358115.515 1254265.586 1515366.808 938440.5634 2104331.876 1200290.52 1461891.002 1325464.635 1606790.933 1750099.572 894981.0121 2875533.349 3129459.449 1060104.482 639652.8024 263101.794 371584.9116 441375.4722 1033271.722 829703.8103 793647.5551 725973.118 590142.5841 1481283.27 1058978.803 1271774.003 1207760.932 1191397.745 1033206.352 1427009.404 1419147.371 1419642.723 1220730.416 1537088.688 1320050.64 847062.5609 1379264.337 1816289.136 3175488.893 3384769.587 919357.0466 1298760.431 1460882.399 1609665.853 1550340.851 1330272.166 2246771.001 1694509.999 1253566.992 1347559.364 1483772.62 1373137.472 1409167.668 1681533.227 1456333.02 1280615.919 2343547.769 3868675.291 945922.547 842165.3535 627707.8638 1018253.914 437.2735_255.9 C09229 Ochrolifuanine A;16-(1R)-2349-Tetrahydro-1H-pyrido34-bindol-1-yl-17-norcorynan M-H Unique NA 437.2735 255.9 3 437.2833_226 0 8644476.331 7918005.539 8001451.625 0 0 198059.3437 220367.8233 153058.968 253832.9653 185545.1037 199803.1778 269988.407 230346.1697 258437.3021 258162.3116 218125.4645 181399.864 229797.5252 260595.9609 200126.6174 232098.3571 266041.1405 179906.9629 115113.7863 115764.341 291269.7654 236522.2627 251962.1611 254029.2677 254842.0434 262917.3419 255379.6616 230781.2093 244227.0089 0 255902.2438 342232.5567 325636.228 294442.0131 227277.8369 230205.5002 256232.7002 192521.7766 102724.6787 0 12082520.6 10782363.47 10944735.85 6502411.669 8529357.461 9229886.324 0 0 386617.0069 0 208648.2463 228727.3649 0 158247.1554 188609.1482 0 286365.2807 261114.1921 234617.6353 219958.2003 246680.9078 262769.181 209530.4241 249442.6728 0 196921.3537 0 0 229537.9542 268588.3804 194659.3284 271221.8036 235418.9095 229569.3496 247321.5821 270864.7234 205663.953 248067.8279 222720.3103 241938.124 0 185074.3994 189961.7403 0 238217.59 250801.9925 0 0 12622303.61 11864112.68 7193010.598 7608809.795 8364549.403 8599487.54 0 0 0 0 165278.7112 168467.2543 110109.9394 151998.0709 152934.5434 164629.1085 108022.5569 0 116811.827 67880.61403 58711.07471 151974.0539 126606.3802 120998.9818 110979.1262 118009.2461 0 325043.2473 125006.1997 140095.9303 121250.3979 0 135708.4432 136890.0416 161610.3999 105129.8423 158993.6902 123605.0173 0 111464.0409 0 120652.832 183235.8051 134682.1928 146809.2546 154917.8523 0 0 12067638.1 9315597.949 8638517.077 6638917.832 6750425.863 7263645.899 0 0 0 0 256688.8592 0 0 0 0 0 0 0 0 0 28316.34843 54284.0057 0 10776.59692 43493.24083 0 0 26901.45928 0 0 0 24513.36519 52661.61294 55985.7084 47684.12173 0 229756.7932 0 0 61161.04183 32178.59782 81329.12442 75896.25002 212776.3929 0 10924592.27 11329711.43 9639286.313 3129674.057 437.2833_226 - - - - - 437.2833 226 4 437.2886_111 28224381.73 36190854.41 31115020.72 26080057.38 7483431.167 7436650.499 0 7343565.945 7366279.863 7310967.465 7309969.793 7375542.319 7903388.741 7434722.137 7310332.194 7313199.309 7310857.198 7310818.687 7452342.034 7467954.9 7352763.721 7379975.724 7320890.538 7320031.44 7417305.001 7460593.322 7370393.657 7420052.303 7311137.968 7487072.622 7311626.436 7322188.73 0 7569209.934 7326869.002 8926752.521 7350467.857 7347038.378 7331901.801 7402874.792 7344712.89 7419784.534 7311760.074 7346274.736 7411997.686 7411982.215 36525771.51 36611557.52 44594036.08 23999518.06 25168474.93 27742561.22 3538909.421 3575721.104 3457453.292 3457693.527 3487435.816 3512631.786 3512467.797 3617895.119 3516374.798 3552865.159 3476379.694 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 0 0 0 0 0 24374012.63 25036465.9 23971538.2 17807726.03 19647124.6 19434038.52 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 15763160.76 11433385.23 16464527.77 17964977.65 18046554.39 19000040.77 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 19457955.29 19340489.26 19405487.44 21398463.58 437.2886_111 C13664 Bufotenidine;NNN-Trimethylserotonin;5-HTQ 2M-H Unique NA 437.2886 111 4 437.2899_231.7 15952687.13 12242859.66 4742964.487 4460198.459 2805305.569 2719615.378 4100125.182 4338431.58 5121972.975 4975753.451 4863650.999 5004754.467 5288407.478 5121569.449 5527392.006 5376536.015 5497887.335 5895269.365 6265429.073 6385901.575 6591737.665 6801223.968 6911282.576 7710097.796 5665880.935 7745104.861 8192810.325 8057988.369 7976788.963 8058182.182 8410454.385 8403101.531 8016820.12 8152710.409 8267039.775 8389264.757 8374009.41 8483661.484 8791566.882 9027537.642 8931466.648 8615283.164 8713590.097 8789883.16 6403318.515 9073115.026 3984645.832 4031864.823 6934427.522 1064188.205 1841266.213 1976857.683 3801128.515 4531436.678 5347013.528 6101081.054 6376348.643 6414902.14 4723726.384 6713124.831 6902736.08 8428782.411 10113054.26 8546835.777 7553404.296 7813050.326 7633410.539 7838173.169 7782700.147 8033089.211 8163501.124 7950278.913 8411628.339 8330847.154 3383001.788 8224651.028 8789519.571 8599042.529 8535574.674 6264095.584 6252269.471 8694066.954 8673900.705 8620702.562 8791580.897 8671806.803 9135653.348 6097355.103 6720834.083 9067847.478 9352770.181 9006036.285 8967359.362 9105973.508 5752523.997 2557071.615 4662330.352 3898183.464 1498970.549 1716123.988 3463309.874 5577662.788 6215215.256 6851787.979 7204278.458 5287941.803 5410921.98 5571313.317 7795058.297 7670715.233 7655340.333 7905855.822 5557424.791 7706317.864 5654431.01 8813462.519 6396641.973 6185408.669 8613409.479 8589991.009 5961810.35 8783879.658 8498581.262 8603812.205 8428785.08 8343372.459 6507775.539 8648022.1 8912424.907 6072982.261 8661464.079 8695346.949 6315068.623 9269014.917 8976663.263 9019577.298 8908361.909 9029912.474 8896549.416 9457447.79 9349427.97 9210839.204 8183967.208 3760713.328 4468167.047 3184131.54 1281393.906 854985.2126 4304395.784 4810058.906 5109203.857 6015313.882 7728833.078 7926093.633 7497145.009 7232918.334 7299200.922 7289857.33 5119747.978 7680424.11 7623580.358 7500740.036 7497900.971 7286857.148 7657251.339 5345459.638 8124551.58 8034089.318 8231377.819 8337931.159 8279129.775 8932691.048 8872881.62 8544288.071 8570499.805 5967717.909 8921706.068 9115065.618 9191474.566 8821699.46 8934706.568 8993759.748 8718035.089 8907844.667 8936524.471 8927858.136 9227635.859 8228870.967 10372024.31 6427566.602 1988633.641 437.2899_231.7 C13664 Bufotenidine;NNN-Trimethylserotonin;5-HTQ 2M-H Unique NA 437.2899 231.7 4 437.3014_266.5 1225913.742 339145.245 0 0 0 211120.4624 2539350.104 1941979.305 1312081.468 1504767.78 1489708.096 1603433.03 3186218.23 2674043.062 1956355.46 2130486.252 1386840.644 1465694.549 3670999.549 1548483.317 1717473.935 1434846.512 1387266.238 1469525.969 949577.2638 1153631.824 1753906.549 3302649.339 1483316.932 2794344.55 1496522.704 3500304.138 1913751.733 2218961.428 1999063.167 2652643.801 1752565.015 1801402.725 1839995.283 3340108.86 1944019.684 2637732.43 1880478.563 1469777.188 962221.2191 1055216.719 532840.462 342529.4423 0 0 0 0 0 0 876514.1662 1986729.27 1359371.393 1477733.156 1612808.958 1672476.066 1581144.21 1455641.455 1936774.235 2588550.955 2677306.962 2485497.188 2540738.547 3227803.15 2594124.135 2503508.322 2860832.714 1799172.472 927975.0207 663917.4899 1796662.652 2945124.454 1735753.472 2946302.698 2428966.071 1923953.682 2724256.596 2347291.631 1576938.189 2059375.034 1626697.339 3060895.695 1576716.259 1723922.615 1572782.422 1629196.522 1854024.629 1794458.764 777295.1941 740874.5536 372487.4373 238101.6344 267642.462 83157.59993 1126242.059 0 0 0 971745.7686 1878927.612 3090220.884 2555389.312 2252387.255 2183827.065 2405112.71 2225273.868 2167010.887 1644528.538 1769830.966 1734512.349 2259530.346 2758764.344 2261613.445 1482837.281 1738124.265 1987323.433 576738.5682 524830.2498 2563079.418 2408591 1982595.687 2710947.135 1692697.775 1965713.302 2368484.89 2341805.481 1916681.355 2135313.067 2405594.325 1762337.866 1968764.073 2102142.949 1889295.469 2234195.667 2266586.641 1996629.152 536533.1471 508689.0602 248526.5757 266505.8173 711291.0043 1538291.759 0 0 0 0 1089243.793 1593758.375 1534436.421 1890335.28 1773674.842 2032830.798 1597685.602 1658194.42 1643118.822 1921516.894 1656735.745 1875060.103 1761598.411 1836846.999 1577029.315 2213579.816 1581282.785 1181758.559 978001.0938 1759439.325 1590662.328 1488721.12 1675493.804 1610558.639 2168673.787 2622729.721 2040061.526 1590856.087 2869588.101 2022757.007 2238547.427 1762530.237 1785377.104 2065007.57 2600860.211 1057896.148 1356832.403 620773.6453 488743.5459 589980.2355 6239855.634 437.3014_266.5 C16145 44-Diaponeurosporene M+Cl Unique NA 437.3014 266.5 4 437.4835_20 138385.626 0 0 0 170947.4995 138006.99 151806.1487 178537.4413 135599.2794 1285771.222 161153.9993 1032243.761 1099758.621 167403.2582 155743.1341 151125.4336 154270.7065 151839.9666 177247.589 165497.0071 180450.954 206562.1133 99081.95561 163611.9181 326108.0026 380488.8582 164984.5517 247432.611 175496.9417 179457.9938 167067.7763 156695.2223 133376.8412 161248.1915 182067.9894 143480.7192 343703.2734 195191.2049 163837.4399 165572.5268 172426.7736 149444.4969 304379.8931 380404.8321 92095.23809 723235.2216 0 0 0 0 1321380.089 57581.87959 540943.2315 136799.0446 188270.1038 187465.1482 192130.1613 176923.0266 195669.5833 145068.7464 187455.8244 174471.9004 164466.9339 265016.459 218613.9267 237979.9988 244502.5222 121008.1357 234138.071 275206.3478 190503.6744 275684.452 188910.3388 201674.6352 260048.422 254940.0099 249178.9311 193108.1254 260381.4893 234635.3409 316116.1198 223111.6292 261393.6407 297670.5149 144921.6374 264176.2801 261166.7613 273733.1857 210688.6879 237649.5216 278922.4042 278907.9005 1630555.31 213762.4374 74998.2394 5210.036677 1040947.067 87353.77323 36984.03362 89727.55821 184975.3479 185747.511 259051.751 215255.0676 248621.5056 251908.8799 259183.2653 284347.9486 229230.3973 0 223491.6349 157216.158 262560.5721 224000.7694 188537.8385 224479.4428 270240.6211 187376.9346 336235.6631 230707.9992 240956.9289 228997.8297 179069.2916 232071.0097 184365.6437 141786.4348 192717.286 251960.1318 219307.8359 763759.1963 236475.7721 205906.4308 1617525.449 286130.1609 256119.7554 247227.5506 234562.529 215587.7215 259168.2765 275773.4089 185013.5451 221449.295 98207.81376 1112050.675 87852.99576 52789.62304 547264.8638 177631.4439 160659.7855 149569.9708 234036.7863 138135.5437 1364197.978 309889.0985 176852.9348 220509.2325 240253.9505 203638.5742 215041.4892 214094.512 304154.7149 266924.0457 248481.8254 220006.2518 188575.8183 173627.7986 189868.216 162807.4523 167065.2139 222052.1105 151232.433 155503.1226 164724.0308 206855.2264 205164.0802 147164.1476 242655.3297 235660.0605 270020.7098 147394.8319 199167.0963 265708.4081 231250.3946 217208.5481 270274.8262 219324.2989 221531.7578 52021.21403 879006.2658 871284.6036 507597.6675 437.4835_20 - - - - - 437.4835 20 4 437.719_31.3 3768251.957 3519499.139 2282622.509 2548335.047 2498275.959 3730364.208 7056104.333 7817590.929 3748639.756 4886450.922 5174163.25 4899636.878 6315307.287 6692854.732 6576293.921 7233413.139 7258202.299 7359549.953 7937962.839 6103870.529 6305547.663 4515421.915 6211813.573 5703926.845 3463094.568 3461729.725 6785851.797 6748140.05 6367677.772 4676979.143 6537264.061 6983130.65 5693740.295 5960795.582 6206278.514 4037276.286 6217362.346 4297743.294 7536686.312 5584877.619 5762596.843 5206322.922 4072464.063 4747534.762 4463710.741 3996256.558 14653434.05 4325673.83 5404808.141 4961517.731 3043811.99 3118268.25 7067225.337 6440521.745 5020160.471 8239338.053 5296416.543 6511246.557 6645476.341 6796267.031 6800024.94 6286580.778 2673747.174 4058999.874 5507786.555 4950111.502 6937348.942 5484493.088 7199473.065 5615017.102 8202619.06 7240121.28 5905135.802 4161008.708 7139144.245 5076588.296 6868201.619 6849956.593 4816336.462 5790955.516 8055608.231 7085894.138 5659971.662 5095875.313 7797357.27 5557937.347 8311908.89 6160189.836 7224589.036 7786419.898 6142036.542 6511910.248 4511291.58 1886112.104 12922856.51 4033547.746 1252631.653 3198112.214 3244972.782 5535023.79 6027187.114 5620244.04 4934962.399 7393193.854 4628965.481 5567853.004 6640992.6 7765441.761 8726629.1 1392791.14 5631502.378 7793258.248 2583302.378 6368529.78 6600594.68 8109054.562 7407037.888 7933112.604 6422925.27 5341200.412 9248461.775 5915404.312 6968138.878 5964752.936 6622981.523 5698176.121 7390974.662 6166495.959 3051060.078 5112072.147 5537437.378 8137272.576 5185081.536 8649434.98 5371593.043 5470807.148 8673850.334 8107520.62 3841103.625 5710843.52 2803856.35 4193845.429 3730807.183 3293462.456 2743793.307 6067763.195 4697939.851 2879383.518 8525288.104 8076408.596 5379281.754 10717589.18 8612415.584 7857514.516 5616564.995 6382093.085 5006605.886 3439242.006 5906752.026 6570101.501 2611516.887 5074054.083 2166842.343 2602693.851 1814083.379 7574249.555 7591152.117 7891560.2 6499010.486 7007302.326 6690948.461 3720467.039 8179395.793 4515869.016 3183379.843 5519925.967 7090103.932 6028391.615 5117579.829 7891381.355 2425501.798 8118776.045 6959417.121 3688427.698 4446039.573 4565829.834 4511698.057 3818268.982 3554881.041 5389068.287 3872768.525 437.719_31.3 - - - - - 437.719 31.3 4 437.8587_148.1 0 0 0 0 0 0 105328.6199 86121.46267 91737.58788 0 0 0 0 0 328443.1452 0 0 330398.3621 143203.9473 0 75956.22649 0 147131.7968 92801.44927 0 0 0 440613.4118 0 0 178721.9944 199583.0462 397291.4624 62017.48026 261571.6644 0 0 196193.7334 117942.7191 0 0 0 0 221763.04 0 0 0 0 0 0 0 0 339706.852 296556.9492 100537.7523 292215.735 215735.6111 141392.8995 130475.9642 0 159678.5796 78538.2396 0 0 151029.678 175152.9931 231630.6026 262994.3646 294696.0495 245723.4492 158429.4597 302380.9745 77024.55734 202572.8825 350766.359 91656.48722 114220.9752 148041.8152 87574.19239 225980.85 112280.076 93958.87761 0 78663.05199 0 0 190777.4471 173325.6201 207224.136 484023.8413 377739.7785 218199.6601 190281.351 76065.55996 0 0 0 0 0 0 157695.6603 198965.6184 128408.581 314474.4104 0 162013.2143 215816.1895 137254.7319 0 0 111589.3659 0 162921.2244 0 235329.9563 0 0 0 0 0 509628.9773 198431.6273 0 0 0 0 0 0 0 0 0 0 0 0 0 89362.64682 366524.453 0 0 0 0 0 0 0 0 0 0 0 200586.5381 111660.8795 0 155437.4229 0 402231.9779 0 0 0 0 252885.875 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 0 0 0 0 0 0 0 437.8587_148.1 - - - - - 437.8587 148.1 4 437.899_244.6 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 192358.5747 0 0 0 0 0 0 0 0 0 0 0 0 252156.2747 0 0 0 0 0 208639.458 216019.4224 0 0 0 0 0 0 0 0 0 0 245265.5371 402194.9669 445334.1369 543964.8628 438765.2748 595411.0985 0 0 0 0 0 0 0 0 0 244674.9391 0 609307.3733 262943.9356 188432.9111 233595.1664 0 0 0 0 0 0 0 323073.5359 266473.0672 242270.0272 0 345664.6557 168704.2147 253374.4612 443548.3112 211180.5032 288053.4947 0 0 0 0 0 0 0 0 0 0 0 0 0 71458.88007 118110.1582 209881.991 0 269442.4704 190397.9966 263798.1407 166054.7823 92916.67565 79971.988 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1966907.148 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 49931001.66 24724349.21 19519714.94 26204302.86 18492484.26 19111735.25 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 46790618.78 20002396.41 17817239.87 20448087.69 15633282.33 15414940.09 0 1028909.877 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 0 0 0 42399369.67 17501983.13 18303155.32 3334760.937 437.9279_33.6 - - - - - 437.9279 33.6 4 437.9644_20.1 0 0 0 0 0 0 0 0 430749.6473 22180.46331 0 0 0 454891.3203 16715.84419 335996.8657 0 0 223591.7271 46905.86692 495700.6117 0 0 0 0 0 0 0 0 11683.78578 845565.422 747381.8971 0 0 17105.34281 0 179140.0028 0 652721.7054 0 0 0 0 0 0 0 0 0 0 0 0 0 187175.1178 0 706536.7246 309779.0095 0 80174.95528 77597.08605 0 444734.1387 783793.6176 0 63960.17773 60786.586 78849.83457 68018.98074 78206.99918 85264.84922 332170.683 295580.72 983997.6736 86729.32188 0 0 97245.42761 69276.83788 348539.8545 79168.83985 95091.71622 81037.88728 95094.27053 0 92897.98725 95488.06042 67950.0143 82932.19402 90647.63769 0 416092.0618 0 0 0 0 0 0 0 0 0 0 0 48177.64637 694279.11 48732.37473 325772.9213 74411.22008 122541.1415 101212.3345 78754.14044 0 0 232720.9173 0 0 0 729924.0844 100238.3568 0 105280.0261 0 83223.76096 79675.9196 0 1081426.354 0 165225.5666 467427.4809 40248.68479 0 0 114345.4927 237448.2089 738646.2269 82911.51865 0 77985.39798 77704.23755 99884.11837 88043.82363 0 0 0 0 0 0 0 0 0 86903.39542 97639.82774 98292.66105 78180.04416 58330.16592 0 102847.5111 0 124443.1833 81273.51083 0 0 0 55876.42238 0 350072.8082 135960.6076 0 0 101738.2296 114278.2477 0 0 0 145354.9859 0 0 0 0 85147.16681 0 0 0 0 435516.3803 0 102074.5458 314958.9382 0 0 0 0 0 437.9644_20.1 C07766 Polythiazide M-H Unique InChIKey=CYLWJCABXYDINA-UHFFFAOYSA-N 437.9644 20.1 3 438.1624_45.5 704665.1074 716559.5235 662231.4555 549545.5284 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 705531.6957 514429.074 873899.2834 566206.115 759104.4844 771140.8586 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 692817.2244 747779.8914 652943.941 713946.4197 750964.2855 591834.4804 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 551476.1498 495108.6158 595947.0367 645994.1972 463522.7475 566106.887 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 644873.1796 614425.6466 682980.8055 1119005.509 438.1624_45.5 C17868 Morusinol;Oxyhydromorusin M_[-0] Unique InChIKey=AFOKZNPZDXHDHD-UHFFFAOYSA-N 438.1624 45.5 2 438.2404_175.6 893475.2948 1094124.814 210519.3417 123845.8194 162312.7379 83092.62987 514920.5115 1031327.844 723288.422 424505.5719 642749.6241 681646.8152 403471.5677 470008.0195 687497.5944 860421.5278 333762.7503 1405750.616 683074.4765 946211.2781 576245.3025 992341.6179 1116856.683 1673590.803 75824.0606 132785.3487 825527.4403 1051205.938 928926.8205 1193138.239 706989.3527 637984.3011 622050.8571 637602.9978 1350850.689 1079619.032 1487979.343 581955.1737 516457.3378 428024.9817 427207.212 490790.7893 1236849.529 373354.4166 0 0 133064.6485 126762.6926 948003.597 359691.8274 244549.4094 235385.6871 259371.3317 253808.507 595634.3137 701060.5474 584048.5541 597663.0309 800684.2814 808149.939 433571.9334 571127.8156 395398.461 586340.859 1211755.835 496857.688 678765.8212 508361.8151 586528.0364 500372.8303 1995184.278 680345.9724 0 143624.3664 1623945.781 417926.5405 451756.7274 1680741.344 467912.2543 1676171.577 538633.1574 736033.3136 1618748.791 815080.1758 417347.6923 1026785.798 632436.526 1124635.058 728703.4352 1096845.121 803823.6946 1080305.07 267468.61 194936.1264 247946.913 272849.2047 442679.3101 503582.1388 191217.5677 158738.4945 120705.4698 230890.4378 1072666.342 1126577.274 1066544.92 851445.2006 784183.3875 1552913.911 1740498.828 752950.3089 633377.6799 618007.8057 896104.8648 903992.5146 387428.409 708341.0101 764791.4813 646050.6624 637070.9294 672031.6686 0 0 801683.3088 683607.5627 624200.5524 619343.8948 779296.3856 509357.8855 544420.9195 552285.1072 742504.9759 804934.2193 1000412.417 841702.1669 1037207.893 751828.5071 2423207.858 549588.2154 941339.82 742045.4313 0 0 82527.29272 121536.9671 361741.4613 480063.6196 319852.3188 306346.9537 1192278.703 1062903.24 1073948.266 1280735.317 658708.8944 840699.3128 862738.4459 738459.7885 1994526.771 1259522.558 507521.7601 639759.4803 527211.1542 310342.7621 422026.3175 677086.1074 1884232.191 486025.1955 820499.9043 328877.32 429385.6334 316058.9301 378372.0895 312543.5035 356249.0669 1038408.776 356457.7471 698474.5757 292905.0274 561421.3512 1135310.052 1147298.103 340623.9284 1041738.06 1160630.264 632681.048 291885.8333 0 0 0 140707.0462 334785.8911 412167.0129 438.2404_175.6 - - - - - 438.2404 175.6 4 438.26_192.1 529602.2507 879040.9756 557737.1451 804565.6818 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 83702.09533 0 0 0 0 0 35027.10569 0 0 0 0 0 0 0 0 0 0 720257.8791 550778.9481 729568.7239 432348.1635 502633.5683 480879.9562 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 521753.8181 0 0 554326.4079 444301.3014 385636.5209 271492.6195 259569.1395 264878.9431 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231665.634 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 269447.6064 302513.1589 295521.7603 562462.2918 324057.7845 323897.2759 0 0 0 0 0 0 0 0 0 0 0 0 0 0 107395.833 0 481402.2802 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 495969.6258 414470.9966 638806.3707 383490.0595 438.26_192.1 C20542;C20593 13-Desoxyterpendole I;beta-Paxitriol;10beta-Hydroxypaxilline M_[+1];M_[+1] Multiple NA;NA 438.26 192.1 2;2 438.2684_187.1 201513.4828 681590.3224 519720.3906 562476.3654 215774.248 227689.5178 0 392761.1053 0 0 90425.10629 160471.6034 102068.1496 0 106866.493 0 149910.2205 0 130602.9881 0 165740.1696 0 0 145736.1793 202566.9003 211172.8659 84378.75006 102438.8568 0 594457.7305 0 0 90161.45617 147839.7612 0 496405.6174 80252.76626 0 0 275884.4037 0 86268.51364 0 66103.93781 310166.6077 191710.9627 659686.5134 687776.5625 801460.4805 419708.4418 607274.2638 595884.6786 138385.2097 131211.1763 0 0 283825.2339 25654.14714 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214548.0387 0 0 0 0 0 0 40869.43097 0 0 45833.13411 0 0 0 0 0 0 0 73673.79206 123859.9202 0 657579.4578 643178.5544 413546.7426 466157.7857 398887.127 404879.0807 136099.4757 100665.4634 0 0 0 0 0 0 0 66025.99127 0 0 0 0 328903.2111 0 0 0 0 0 201208.3029 208474.933 0 0 88231.88516 0 0 0 0 0 0 0 130821.4301 0 0 0 0 0 0 0 386919.2646 236246.0606 588716.4144 579573.1097 564247.7466 576384.5484 340581.7151 300824.7991 0 0 0 0 0 0 0 0 39286.91202 45699.97758 227179.9978 0 0 0 0 0 0 0 0 0 27953.97227 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255232.5579 0 391768.7609 538139.1492 646427.1032 475941.8213 438.2684_187.1 - - - - - 438.2684 187.1 4 438.2925_105.3 4947321.371 1639936.2 3145815.451 4757230.571 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 88065.49355 0 0 0 0 0 0 0 0 0 0 4620489.626 2340246.571 2153759.75 1613393.356 6892495.153 4957787.823 134582.6701 199624.2341 46033.96836 0 45968.29456 0 46696.15084 47210.99261 46853.69991 0 0 87588.64119 0 0 0 0 0 56730.97166 85138.12365 0 73623.60061 0 0 45345.41428 0 0 46637.28261 0 0 0 0 45929.84306 0 46355.02138 46521.92811 0 59040.44365 0 55085.21341 45693.00904 58223.43433 190999.8687 2860378.243 2842536.406 1822076.795 1696207.734 5680944.211 4315883.331 156947.625 149000.6505 0 35872.65096 90657.0792 0 0 0 0 0 0 0 0 0 45605.86604 0 0 0 0 0 100699.2238 104634.4175 18904.54819 0 22509.94464 19316.95615 0 0 0 0 0 0 40329.10942 57028.72751 43973.01449 0 0 64744.43511 0 19719.68317 104624.7366 54386.47682 4176109.517 2087509.958 1466342.251 3548114.145 3413938.007 3999387.197 20844.03388 55998.24774 43236.23778 126551.5713 26961.67866 208314.1702 21821.6736 21457.56921 94860.23635 0 40012.42384 0 64436.14017 20792.20408 29793.74565 55789.84873 0 0 0 295642.2105 33487.91508 60914.30485 0 0 21589.73522 0 0 0 0 66124.28015 107460.7101 0 21270.33404 123463.1627 0 46468.04214 36425.36934 83792.19722 90946.0062 3180743.616 2243088.866 953799.116 4858499.922 438.2925_105.3 - - - - - 438.2925 105.3 4 438.2945_224.3 5266048.47 4786413.588 4749709.096 4989829.574 0 0 569693.3954 609606.0773 541349.5485 538919.4255 561168.9469 600777.4816 743419.5688 553484.061 671716.9184 579034.6407 627382.5121 597144.3741 689106.1938 609247.2364 641558.1836 677656.6022 635637.3788 847174.6898 799687.7589 867383.3298 763860.8654 786683.977 875337.2422 916278.1385 821812.623 919764.9333 787624.8757 830169.1035 733154.0827 789683.8032 827331.9702 895368.1971 937051.4844 902451.4519 780186.5281 869928.9483 940577.1479 945413.2399 966970.0666 881258.3246 5724056.007 5560866.845 5032843.557 3347793.399 5515961.233 4859652.301 533086.1176 436944.9943 491909.6248 476039.8315 644276.4042 684200.997 563060.4034 492053.9448 646795.4137 1050701.154 1263732.359 938897.0849 853487.6921 1052692.229 928721.0033 979107.2758 991186.5564 1010981.381 1012039.277 1047134.726 1058517.418 1055691.855 1106631.072 723232.2929 1177983.629 777034.5896 859716.0976 1094708.617 941856.1521 878313.7756 778657.5982 759932.8375 820047.3602 433609.4107 991139.2384 1204588.87 1252455.457 988397.1582 725254.8009 1176174.728 968326.5373 1155863.461 7412182.851 6798668.351 3995933.885 4133632.827 4909825.535 5129375.828 294252.6418 533923.2879 637048.2525 746176.9825 772721.5683 926707.2481 894703.1124 856382.6778 958748.1525 752059.3718 957392.4572 856326.5364 791363.4663 1002311.084 1074417.154 970089.1034 1276439.085 1099194.077 1115198.32 1106307.821 1043709.409 0 1227026.382 1264519.324 1092442.485 1099622.649 1191140.387 832643.9741 1066785.882 898882.0857 1132490.255 1192675.379 970789.6844 1210971.731 1167730.822 1041775.3 991320.8184 1268954.887 1133413.029 1341397.015 1070067.384 871237.2083 6804856.72 6063235.627 5165844.389 4367276.709 4614263.617 4660657.18 314522.2517 400899.681 436062.7463 521668.6053 486301.8768 854725.8462 696138.0451 922743.3185 845111.303 486480.6162 844208.7045 918360.9981 0 858504.654 695391.3986 837988.074 1008653.07 1038809.295 1049686.408 1028485.847 943446.4711 1135958.801 1301150.348 1206576.185 1368058.354 1229878.18 1315074.042 1135560.732 1138699.354 1343496.281 1217395.973 1126644.768 1216185.387 1233548.035 1215668.752 1224988.482 1377975.543 1250906.232 1272775.286 6629100.937 6213715.854 5238004.749 1450831.086 438.2945_224.3 - - - - - 438.2945 224.3 4 438.3047_266.2 117924.164 0 0 0 0 0 423399.8733 401475.0729 280030.7596 305161.3681 311901.04 347736.7811 731848.4235 530909.4738 324702.8773 480678.3683 301090.2534 309609.1395 874069.3419 384577.2922 307742.4966 308449.058 300186.6471 330952.3144 160781.9375 152430.2489 416488.5136 798425.0032 329224.6065 542826.7225 311538.9108 805797.2788 449084.3732 504750.5873 415206.9299 638617.4398 276950.1516 406825.9223 437774.6353 763721.0812 429021.9895 608543.2783 422225.7927 316156.5211 134858.1312 149407.4865 0 0 0 0 0 0 0 0 97231.05545 383667.8236 278132.7813 279376.0658 332931.695 356828.355 300073.0965 221259.7425 251844.797 465528.1602 599578.3838 576878.6616 479435.1736 644531.3685 585847.8284 426734.1962 677301.1001 364404.9922 0 44821.34004 385849.0991 749672.2504 349855.5017 725369.0993 567519.1612 367589.7395 648522.72 567410.7352 277462.4537 476665.8466 330020.3512 607214.549 359137.1905 362082.9755 312756.8098 306502.5444 354275.0296 444761.3967 101198.1706 0 0 0 0 0 0 0 0 0 199849.1227 288444.1136 519263.5109 520597.9542 349223.5643 431128.2929 342000.0677 442628.843 462860.7659 333766.6359 310994.8632 357957.4922 433543.5777 425718.336 356814.0487 319158.3469 269987.4027 359985.3477 0 0 404631.3858 493442.7686 732925.8263 481222.935 324560.798 395695.2792 434924.3336 478205.5857 353444.7232 455872.6653 348389.2977 270472.2483 356201.1247 418717.1402 390603.1229 324789.9658 419252.77 346872.159 124986.4728 0 0 0 952474.1608 0 0 0 0 0 210114.5648 206529.2643 317043.4649 250084.848 342989.1574 470152.3139 330729.4636 361847.2873 324334.8488 380565.9838 286534.8847 353004.597 0 409243.281 318507.0703 480601.3733 270696.1072 0 953859.7037 315332.9648 328198.1277 235556.6989 331406.4255 291646.1804 540124.7325 675710.7252 327087.9901 326772.9331 824746.9234 420929.2557 520174.6713 390046.1151 359429.6295 494165.4789 569804.4839 0 0 0 0 0 0 438.3047_266.2 C12271 N-Arachidonyl dopamine;Arachidonoyl dopamine;NADA M-H Unique NA 438.3047 266.2 3 438.4821_20 220457.8033 0 0 0 0 777161.3604 74054.77085 45709.73587 13057.83319 42474.36585 912421.0145 79301.9497 17690.26916 73921.18629 28246.97571 65758.98646 717658.5385 132097.0494 46053.0778 39219.81156 62754.10975 36612.72625 13873.30555 25688.97955 0 733508.4097 1671588.543 551404.5869 643901.1017 20932.69222 74308.96237 83521.35971 35956.22939 642346.4709 76430.51649 0 16411.97638 38655.56845 67409.11545 33085.36042 170106.7226 13955.82611 331731.0595 608209.0571 751174.1563 0 0 0 0 0 0 0 10144.87326 31368.13929 87032.48476 164048.6476 560375.5474 82119.31881 103938.9268 34308.66706 99656.00394 44889.24297 89654.93316 157325.2961 137866.0282 129165.943 89385.99909 76864.41093 941001.8855 138038.0368 101598.6089 399563.899 132341.7312 93735.35911 101218.6428 467663.8283 99856.22558 1416882.302 246548.1531 93684.39361 148266.1771 79888.2127 149347.3739 142709.1165 121674.0134 83595.95338 110619.5037 149591.7353 124921.2443 411915.2988 265830.8619 279084.1692 713029.9843 88416.2893 12782.11076 16193.15938 939577.5815 301581.6135 0 73979.99586 144947.4482 121244.1872 136434.8575 131139.0906 148923.5382 148850.4633 161563.2066 165353.9358 155906.9028 75948.94464 100742.7277 127882.5465 147867.1347 144066.9847 263162.5419 162230.5562 1025870.865 465209.328 134791.0539 128884.2075 159136.9667 115758.9857 126291.7032 131771.3031 101536.6217 127824.2394 140916.6157 130735.2689 193597.2622 97632.07895 204698.7927 136361.7826 1505115.237 149179.937 173879.0028 152927.1268 149907.1215 138447.8549 1420012.245 156446.9442 104743.5155 128322.2691 70730.83573 78443.93094 153538.5882 113250.1322 12872.92116 0 100778.5358 45297.78017 171925.6996 95505.61385 349755.4463 124568.0384 0 132145.1115 140004.0021 170409.7565 128300.0647 77820.98172 165250.1487 66255.31099 133851.5749 99275.50936 200976.3817 124258.6263 132366.7492 98871.57102 81433.52916 471272.7823 1203280.693 93290.41126 72787.01752 98192.27354 99597.25095 761228.2986 422018.1375 142736.4571 139329.6952 585635.4779 67267.50533 249666.511 892398.4694 126312.371 172428.8611 85017.89486 124356.6753 255422.6324 0 0 72049.59519 438.4821_20 - - - - - 438.4821 20 4 438.7548_29.8 0 0 1772284.334 0 0 0 1361610.43 0 0 0 0 0 0 1201154.585 1547056.826 0 0 0 0 1249178.854 0 0 0 0 0 0 0 2363622.864 0 0 0 0 1514944.533 0 0 0 0 0 0 2644324.447 0 2557889.646 0 0 0 0 0 0 0 0 0 0 2134087.023 2282469.299 0 2638554.326 569960.6257 0 0 1759925.279 0 0 0 0 1480708.082 922550.8385 2140014.502 0 3233730.333 1325639.975 2554960.12 0 1669873.661 0 2432832.732 3862589.041 0 1498489.378 0 0 1860354.744 2469079.818 0 0 853852.041 860079.3203 0 1043781.111 0 0 0 1907491.337 0 0 0 0 0 0 0 0 0 1502736.892 0 2461869.511 0 0 0 0 2249743.295 0 1132770.858 1460666.929 0 0 0 0 0 0 0 0 1335827.68 0 0 0 1386787.18 2839537.685 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1578270.29 0 0 1668976.393 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1277670.288 0 0 0 0 1379798.305 0 0 0 0 0 1466803.914 0 0 0 0 0 0 0 0 0 0 0 438.7548_29.8 C18145 trans-Nonachlor M-H Unique InChIKey=OCHOKXCPKDPNQU-DFACZZRHNA-N 438.7548 29.8 3 438.7705_27.3 1452603.133 2698235.684 0 0 2616757.324 2856648.279 1033860.585 3609375.586 4694124.745 1949015.923 4356935.495 3363205.052 1013622.631 3994826.502 6358982.813 6359065.013 9969819.151 4146558.422 4215983.704 3825548.278 5590388.201 2420450.043 2385396.386 2807378.585 3199834.028 1946699.458 3715991.239 5119839.467 3124551.063 1730792.184 3258724.792 1980846.93 5462595.066 2793228.573 3116968.165 0 3996733.616 3421136.483 1941208.871 1894318.366 2627580.038 5602759.516 9037473.544 3136143.622 3543977.459 2829746.321 0 0 2825541.889 5135151.865 0 0 0 1795935.925 2786622.059 6695087.092 7056691.024 0 4755889.788 4383193.733 4502994.687 2750801.581 2321351.976 3358858.819 0 1091453.056 2290741.794 3434824.037 4254933.965 2214208.793 0 4279136.036 0 2528208.923 0 4360434.969 4442011.46 3196177.147 2060115.014 0 0 0 4317672.011 2458379.916 6242005.085 4703923.727 3750008.508 0 1641732.2 0 1513606.63 6372643.238 4089410.142 1964323.187 0 197415.6788 0 1344327.305 0 0 1780063.821 2329731.311 2951853.457 2793950.982 0 2175971.516 2403899.579 0 2649554.944 3148400.464 4964620.748 5227021.857 2616284.567 5700936.678 0 4368820.984 2531269.78 3088603.327 2455251.42 2775220.723 1210149.156 1754977.439 3441325.618 2531514.758 11644188.17 7495392.322 2666043.777 3525006.468 5004955.984 11551655.32 2995546.237 4835715.387 3704871.513 0 4860678.458 2685010.92 2720069.116 3453484.128 2683915.515 2250595.723 2644687.891 1825957.151 0 0 2985975.085 2364942.352 0 0 1848667.957 0 2832957.25 1240325.39 3002469.642 2405826.039 2735457.147 2852385.905 1832141.7 2982132.554 8296279.846 3169301.75 3168420.981 3509180.46 3628426.62 1565792.115 3746647.152 4923765.416 3111911.285 1923976.298 1185187.017 2637798.273 11470203.06 3031615.735 3426256.35 5513938.202 7836672.608 3908920.897 4101192.206 3567962.872 2259814.205 4323332.753 0 3779617.661 4063963.198 2312446.125 4736466.421 2121851.895 2444334.709 0 0 1914723.88 3084877.664 438.7705_27.3 - - - - - 438.7705 27.3 4 438.808_28.6 10280389.96 14401426.48 18512068.04 18116387.5 6667045.608 6128627.459 7976816.464 6900049.705 5459055.55 7199637.949 6141993.919 6093750.973 5047866.929 5740217.875 7525636.477 5554405.509 4604698.135 6581345.086 7101952.231 6696256.192 7178510.922 6315088.627 6575793.554 6522468.204 5560715.272 6986626.005 3586347.954 5023345.867 6334439.037 6675190.938 5348580.87 6516502.61 4857924.889 4095114.984 6061540.649 4076232.291 3660851.162 6279982.342 7640950.349 6667470.259 7418664.906 7704364.965 6689014.878 7446225.244 7053330.875 6507712.36 18944210.37 19087917.65 15222257.97 14205647.7 18985474.42 19526279.72 6814959.035 6833799.583 5834202.416 6710157.583 8087426.057 7061738.931 7316961.979 4461923.107 5854080.803 6104985.32 4987825.018 7036204.934 7146428.788 6596722.934 6412291.654 7168085.545 6881237.396 7282546.115 5661603.854 6778340.259 7806245.114 6650624.532 5276339.766 5397812.03 6614370.063 5643996.667 5595846.346 6225320.214 6382906.507 6510331.691 4505201.833 5668275.401 7092676.327 6675304.294 6451327.867 7140887.527 7002323.45 4525966.667 7099187.463 5146381.507 5885407.63 7198098.807 20199219.78 18894035.38 15486490.23 14597286.46 19070611.17 19277954.92 7038607.998 8233908.984 5547438.347 6231742.444 6024580.682 7228744.562 6050793.786 7447274.603 5773164.356 4338555.212 5131000.16 5679622.882 6357882.236 5701153.452 6341080.584 6150820.973 6990320.278 6779414.937 5617746.569 6120828.858 8854737.164 7316972.165 4407989.224 5298178.878 5604868.555 5043902.525 7226142.224 7114167.925 8738401.476 4159008.704 7242929.06 5688669.703 5649774.428 5743016.661 6549215.767 6448509.246 7078521.789 5904315.879 7098196.998 7679806.503 6712801.654 6558076.407 19918046.01 19208486.12 13966585.89 14150314.72 19150917.45 19383712.55 6351722.498 6715871.142 7155133.758 5613827.836 8242577.485 7179736.726 6044838.105 7071100.003 7104813.061 6477005.802 5218397.817 6174218.46 5865198.006 5014685.379 5714215.937 5392823.056 6311656.114 5147894.594 5789920.814 6490570.874 6834086.954 5669521.194 4550057.545 6341050.997 5720920.758 5456629.586 6973115.818 5285179.865 5971327.871 6131577.493 5768520.922 5232177.917 5027757.071 5015968.1 7325928.912 6849278.114 6850886.933 8144757.196 6520060.572 18879324.79 18300522.66 15390983.24 8240783.438 438.808_28.6 - - - - - 438.808 28.6 4 438.8467_23.9 5283489.74 0 0 0 7171340.466 4485453.563 4060303.483 4226270.365 5967986.445 6230642.608 6993600.497 7928638.044 15838912.45 5368416.189 5251006.082 6938905.952 4783367.463 4018873.689 5097707.286 5862295.59 6676863.117 6683146.69 7666579.188 6822997.762 4004045.175 4505020.152 7536088.264 4060873.232 7247221.441 5940246.95 6234761.907 5783905.544 5561583.901 6633875.968 6682583.351 7046830.296 8439686.478 8983658.538 5263608.476 6030205.64 7505015.518 8055723.617 6352483.485 7994186.325 6484239.198 5918156.87 0 0 0 0 0 0 4087616.327 4091615.441 5950151.044 4363960.196 6050528.566 4828557.346 5421610.354 9296516.092 5632065.859 6236159.411 7806689.142 6672376.642 5108856.163 5345060.632 5705420.265 6002724.699 6124466.578 8257642.87 6066184.32 5437406.489 4254253.828 3734214.842 5986164.515 6146247.66 5470560.927 6004721.89 5248694.526 5637531.24 6415921.082 6317577.344 7427022.912 9316267.175 6455279.082 18469321.66 6216283.089 5466982.955 5647564.513 6699063.79 6055948.206 6192764.757 5291205.255 5772032.3 0 0 0 0 0 0 3994902.643 3774788.467 5993180.018 4866708.069 12532193.88 5342215.649 6848575.411 6284349.236 6291902.855 5964779.598 8373710.713 3178279.35 6464041.852 5837817.989 5720989.377 4167021.371 6002062.291 6502252.367 5687355.765 6773714.729 4025079.028 3133874.972 7134018.696 6983931.095 9903167.461 5541021.036 6519092.587 4924553.45 10008530.93 10472443.01 6404392.897 6026448.093 8138789.137 4874610.8 12690922.98 4862260.816 5916760.037 6461419.14 6788465.516 5497688.807 5126786.359 4911264.812 0 0 0 0 0 0 3028002.527 3396395.662 5580748.752 4483120.354 4966279.314 4353154.78 6857763.509 6252396.427 6687456.489 8816062.293 6012688.41 8473592.017 8439920.912 9024674.281 6692122.575 6715789.765 6722523.844 7064958 4525897.003 3177341.726 3393302.88 5689379.649 5355521.644 8182498.976 3735059.627 6397046.169 9930148.941 9242860.651 7163043.903 5743140.032 7913235.301 5858160.107 10194803.19 8285191.475 5744571.338 6640383.797 8792901.833 5405247.316 4114269.711 0 0 0 6266446.032 438.8467_23.9 - - - - - 438.8467 23.9 4 438.9308_33.1 0 2318509.687 2399017.736 1665297.365 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1378179.494 1084658.531 945177.286 1552132.174 2208837.584 1784967.013 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 1488894.552 0 0 0 0 0 0 0 0 4897371.178 2338061.321 1363630.71 1859667.496 1508320.712 1727356.175 0 0 0 0 967541.9543 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 902269.0032 604902.0688 0 1717878.672 0 0 0 0 0 0 0 4719864.724 1602154.604 1314892.07 1687718.638 1261449.809 982194.3334 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4670136.133 1239163.657 1277940.855 0 438.9308_33.1 - - - - - 438.9308 33.1 4 438.9411_52.4 0 0 0 0 769219.0807 0 0 0 600527.8937 540496.1709 0 0 0 0 0 239521.8028 0 0 0 0 528230.3389 0 0 0 0 0 0 0 0 0 0 0 0 1896446.557 642580.3991 0 0 0 0 0 0 130401.8908 0 0 0 0 0 0 0 0 0 0 0 0 2329390.177 0 175353.2118 0 1139557.273 0 0 0 0 0 0 0 0 0 0 0 0 161541.2848 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1383171.924 0 0 194856.2068 0 0 0 0 0 0 0 0 0 0 0 284945.851 306064.7264 0 0 0 0 0 0 0 2024571.917 0 2297986.628 0 0 374146.4077 0 0 212022.5556 0 0 114661.2055 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187611.3647 0 0 0 0 0 0 0 0 0 0 0 252774.3122 0 0 0 0 0 0 0 0 0 0 0 766475.4878 0 0 0 0 0 0 0 0 0 0 250653.4456 519277.8668 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 438.9411_52.4 - - - - - 438.9411 52.4 4 438.9586_38.8 0 0 0 0 0 0 0 0 1387210.138 692144.373 0 0 0 0 0 424196.249 0 0 0 0 0 1163666.174 441505.1334 0 0 0 1014463.1 0 0 0 1360116.518 0 954216.9555 0 1052790.152 641571.7553 1002781.523 982629.1967 1335102.108 0 1771121.764 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1297655.694 0 0 739112.5226 1288936.949 1912817.94 451673.1392 0 1746882.891 0 1192062.986 620573.8449 0 1206775.697 237202.7196 263432.0998 173335.4115 424290.0088 1139640.114 896894.5246 174035.3867 195094.7127 1439076.857 196878.6384 0 0 1135657.417 0 0 1808444.523 1593387.268 977243.7188 1665837.523 175311.4008 0 0 0 0 0 0 0 0 0 0 0 1142069.419 0 1039305.516 1967286.793 2190859.962 1238082.817 0 891555.1387 0 0 1366595.359 0 697471.14 887226.0604 169219.5574 0 1618344.925 132240.8823 156342.0719 162829.6592 1737180.508 233638.9452 0 485721.6794 881220.2857 874368.173 1147133.277 0 839571.8261 740262.322 1333820.636 1002805.036 0 1364949.115 160132.5029 1169524.905 846463.4367 901694.3118 0 0 0 0 0 0 0 0 172219.4315 168493.6285 0 164672.2921 711658.2009 0 0 1495869.022 0 878486.229 208911.9882 907480.1509 0 1016313.311 0 554557.2534 796975.6245 0 680768.5964 206081.1084 182838.3916 1477822.105 0 1874392.532 271092.7651 0 0 0 181632.2823 1788104.321 1752979.87 451186.825 1400702.76 863840.1142 1175705.187 1263217.538 1065967.269 0 0 0 0 0 0 438.9586_38.8 - - - - - 438.9586 38.8 4 439.0237_42.9 0 0 0 0 0 0 0 0 718508.3317 488460.8152 0 0 0 0 0 495682.8051 0 0 0 0 241790.1222 0 263049.4396 0 0 0 0 0 0 0 782296.1145 0 0 0 768659.9009 332646.7982 549187.8367 545489.1976 493141.5397 0 1023620.79 0 0 0 0 0 0 0 0 0 0 0 0 0 83167.6686 0 0 784254.0965 0 0 343040.6456 566744.7249 1118120.801 0 0 236535.4853 0 346307.6785 0 0 0 0 0 0 0 648741.747 0 0 0 0 0 0 0 630937.3538 0 0 0 458878.5373 551218.2317 634209.1158 0 0 0 0 0 0 0 0 0 0 0 0 565302.9016 0 801477.2927 672958.5306 883682.6701 371505.9423 0 459562.42 0 0 0 0 0 0 0 0 915318.9969 0 0 0 797554.6449 0 0 470812.6397 270023.2789 400428.0347 794854.8896 0 498358.8313 395906.6587 653785.1416 556254.6711 0 851276.2145 0 653059.6239 0 841474.6823 0 0 0 0 0 893090.0136 0 0 0 0 0 0 0 0 0 899480.6643 0 435371.0238 0 486356.2444 0 0 0 281452.4062 456847.0465 0 0 0 0 385204.1134 0 0 454095.5229 0 0 0 0 695715.6555 1203684.676 0 620145.5476 272922.2168 0 488001.8762 644719.4039 0 0 0 0 0 0 439.0237_42.9 - - - - - 439.0237 42.9 4 439.1076_200.7 0 0 37090.69815 0 256289.7672 251656.5819 395905.8206 0 0 0 0 431445.8713 0 0 289170.8331 0 368259.6113 249108.4146 280983.2408 181112.3804 0 0 0 342657.1807 179923.8419 227190.0303 309856.4787 0 0 0 105396.3445 13037.38577 0 0 0 0 256046.138 0 0 304195.9054 0 0 162256.4919 0 0 0 0 0 0 117105.8853 0 38252.13975 110139.817 47653.42323 0 136209.8599 179306.5342 948815.4332 106576.232 328700.7047 0 98688.56726 41398.7557 113708.5352 0 0 421556.8716 0 0 0 138259.168 205317.3485 173385.3893 189507.4032 41163.02604 91779.75319 0 0 46320.64902 0 64936.84344 67096.44835 63464.15821 68761.42897 0 130687.3889 129404.1035 0 72019.92109 68840.40038 311804.3761 0 0 73796.64626 92971.69505 82795.17554 0 0 0 0 0 179207.158 22095.14736 0 93170.33864 269868.6074 177419.0469 85942.20215 69954.28021 0 600704.7867 0 144056.4076 0 141797.5222 43143.59597 0 0 0 0 144435.4611 114534.1704 323516.097 26159.80536 70841.65707 94861.38597 0 125387.0611 56026.6636 0 436679.1322 159546.3952 0 48228.4628 43381.06093 72589.84441 35197.12799 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98475.31265 0 0 36541.40562 0 0 327861.5682 140354.8564 0 0 0 0 0 515343.8997 0 148559.616 189203.0822 0 0 0 0 431926.1353 240985.8747 55366.19269 0 0 0 304057.5258 0 0 0 77599.33569 0 0 213161.5327 197994.5925 444977.6843 0 0 439.1076_200.7 C09105 Hallactone B M-H Unique NA 439.1076 200.7 3 439.1104_140 13920.98833 0 81932.97271 0 46487.20867 30467.98451 30802.58798 0 0 0 14824.21786 6204.903642 152857.8057 0 27453.22283 0 145200.3377 106717.6087 0 0 0 0 0 176872.4318 29241.91926 44715.38674 410825.0876 0 0 1460.950332 0 451451.9876 27844.44467 0 45517.3693 0 92061.66606 0 0 0 0 2223.633081 2534.701067 0 0 0 27326.88616 0 99305.48693 0 91048.20539 117023.3144 113076.5834 0 0 29136.86923 135308.9368 0 0 0 0 0 65174.12187 472218.5226 210000.7252 277941.8427 234374.5794 266102.3713 0 0 183855.3159 0 110454.2491 95789.67064 22706.59374 38680.89613 0 61838.11429 0 11928.37151 34704.33853 216134.6591 0 38830.51015 0 0 0 0 50863.1328 136773.8071 0 72459.02532 140118.7146 0 132231.0254 73582.33308 87554.165 40002.07855 67585.23605 89273.89787 84127.68254 110714.6363 43490.78911 0 0 51294.32103 8980.594086 8603.683455 63926.04591 69433.32229 245972.7206 0 33095.01407 0 239909.5494 30067.87406 0 0 0 151218.5479 41370.81178 49265.70426 0 0 18234.81314 369499.2844 52825.28691 24563.3037 33815.58988 0 0 37632.8892 533720.9856 57640.72289 304695.3968 21513.74234 57308.26839 28839.72526 66081.45928 160248.94 139513.8299 0 109819.5863 85164.09013 121979.1742 90043.9193 68335.6814 95013.30817 54280.24111 56382.20381 0 101122.0129 0 52575.40086 256037.429 0 0 0 42761.24058 52181.03408 0 0 101615.8899 180465.6699 47438.2224 78949.59791 55534.07028 58975.59405 156593.926 49015.99571 0 0 0 675734.6213 0 25513.51143 0 81183.22032 256226.1923 0 97845.98229 0 0 49572.94694 127356.2832 127284.7889 0 25093.11889 31198.76174 82824.6802 56679.50982 439.1104_140 C09105 Hallactone B M-H Unique NA 439.1104 140 3 439.1507_153.6 0 0 0 0 0 0 0 32353.40064 0 493268.4407 0 0 0 0 0 0 0 0 0 1516178.212 0 0 0 129639.0544 0 0 0 0 0 0 0 0 0 0 0 0 17125.65256 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 105870.015 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 113304.2249 0 0 0 0 336266.7149 0 0 0 0 0 0 0 0 0 0 156171.4249 0 0 0 106039.2699 0 0 0 205322.2005 0 1890082.345 0 0 0 0 0 0 0 0 0 0 37707.16511 0 0 0 0 2038259.002 0 0 0 0 0 1014016.688 0 0 0 0 0 0 0 214327.7335 0 0 193909.8291 0 21439.7198 0 128954.269 672472.5596 0 0 0 0 84395.93262 0 0 0 0 0 0 0 0 439.1507_153.6 C07468 Candesartan M-H Unique InChIKey=HTQMVQVXFRQIKW-UHFFFAOYSA-N 439.1507 153.6 3 439.2126_179 0 467466.879 373077.6375 304323.952 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 0 0 0 0 0 0 341452.429 326580.1091 341405.9925 455201.3688 303630.9831 281995.8641 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 461958.3506 345170.9055 690499.5953 492841.7561 434700.7508 280241.6713 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311677.9674 506294.367 705708.5988 576713.5982 427159.38 263084.0017 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 0 0 0 0 0 0 0 0 0 0 0 363514.6748 383899.6375 812182.7385 0 439.2126_179 C00528;C09018;C09928;C10746;C12062;C12263;C15021;C15275;C15302 Glycopeptide;Precocene II;Precocene 2;Flossonol;Phyllanthin;Naphthyl dipeptide;12-Dimethoxy-4-2-(2-propenyloxy)ethenyl-benzene;44-(Diphenylethenylidene)bisNN-dimethylbenzenamine;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 M-2H;2M-H;2M-H;M+Na-2H;M+Na-2H;2M-H;M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA 439.2126 179 4;4;4;4;4;4;4;4;4 439.2435_183.2 333165.2731 270650.618 0 1129293.102 0 0 140556.4716 129970.4899 242205.9094 155994.8608 126110.8302 316577.1237 202751.8598 0 227412.045 428723.3033 173244.2596 432427.8227 187298.2437 400054.0595 352422.384 348436.665 466168.2679 471547.8777 91420.57221 144216.4335 342153.9218 404462.6386 404680.3092 335686.2085 271578.7136 275066.4361 251216.7745 226640.4625 477682.8445 345506.0994 425505.5473 206325.9517 256493.5399 238176.5066 166098.5722 196829.072 360366.3634 155628.7897 175188.5676 168690.65 0 0 384152.2465 149078.6904 0 328971.8827 0 0 129285.322 268056.4209 0 187024.6356 298389.9383 392478.4182 92265.98979 0 267695.7127 373073.3392 324625.7804 168890.2506 422787.6798 134971.9518 268013.1907 208706.6356 560025.7692 317924.9035 14867.10633 19527.7524 649600.3118 259971.3951 98607.72343 604684.3279 172797.4002 542040.4404 323688.6044 335129.3501 687548.9955 283864.5906 148480.9008 378816.892 319101.8996 479994.7337 399278.2746 487429.9371 244223.0826 447897.9717 82079.70238 49101.31814 0 0 18423.91518 114841.7821 0 0 49496.65372 0 337857.0523 404700.7211 509352.2982 431433.9879 308656.5172 506782.5439 565417.9193 277929.919 271086.1738 252884.9548 418787.6534 364005.0987 13473.0155 274367.3545 254562.7552 236522.3269 272652.0725 246945.4762 0 0 250306.5091 347371.7703 342535.555 259823.581 387077.4796 152722.6617 155867.3152 345655.764 313418.6746 451200.2002 435559.1388 376669.5402 405206.2703 282699.3192 693525.7469 111800.8821 404551.8811 313738.4453 553362.0562 0 0 0 0 136192.8989 0 0 0 221990.8938 492877.7185 418310.8098 0 352551.8238 172872.801 171271.6862 529070.7043 533443.3238 136274.6113 158135.918 0 0 197748.287 156967.3191 618549.5619 127516.8355 181752.8095 0 110823.3329 194511.5814 236721.7323 0 207251.7721 266013.7162 197343.9786 305536.0897 248059.3805 221536.6625 606686.9397 456405.3434 181475.659 246021.2723 418818.0982 247018.3872 219266.6256 0 210077.6771 0 500956.9457 0 949927.4989 439.2435_183.2 - - - - - 439.2435 183.2 4 439.271_188.9 149746.191 208969.6619 594989.7785 576281.9113 383348.815 370179.0934 3679071.566 215712.6618 297812.5957 274727.4141 298831.6794 185184.7969 1009507.086 420076.4182 436809.4985 201313.1084 245289.1945 1006582.84 605418.8392 161552.2949 156924.2685 204304.7936 325416.8392 337464.4447 312874.9906 346771.3893 413932.8794 238466.8909 308978.8061 1954932.366 390923.2548 542363.0327 556224.6323 246795.6525 393305.488 351497.7648 720873.7836 452723.6276 170674.4057 1105545.737 775978.3016 487536.0777 164551.005 143351.784 553736.5568 567147.9361 727278.65 519327.8062 209089.5541 302861.6152 564414.1112 577774.1912 337563.282 382345.3925 1342747.559 1338022.745 0 0 193864.8944 1589647.081 390125.9562 191567.2834 546787.3275 690186.1911 0 590351.9286 721630.6608 926427.1472 1122239.427 278261.5707 284297.9367 173079.4943 464618.4237 300184.8089 270486.5538 214398.8002 163935.9454 375675.1854 194794.7297 378031.7936 231942.1307 445389.6406 283144.9711 229019.1247 177510.5833 190412.805 207100.929 782071.2187 270583.1175 158348.1089 0 3601899.51 230314.7928 291869.4891 555026.2536 641694.32 247433.7976 551971.0094 638798.0855 698640.9918 629537.4354 652047.249 389770.4292 170199.8287 353191.056 155324.6901 150021.3594 1647787.448 112453.5336 327809.8559 122050.2967 181027.5759 152833.4777 322129.8605 247917.1546 3605576.237 239134.5489 371057.0922 192446.4449 180841.583 562572.2118 556587.6872 317660.9632 267223.7581 113016.9711 716441.7161 374413.3468 1605560.443 461400.6809 276929.6993 451920.1147 488887.4604 211830.6429 180872.3869 316794.5562 1394518.609 323082.8301 774590.4108 497541.7817 181685.3745 457081.9036 453077.0136 698612.1376 559605.6843 530118.2145 610631.5417 546277.1797 911975.6077 573660.112 424000.466 106343.8185 2291786.69 167935.3833 204385.3772 735469.5625 0 25513.70857 237058.7352 241349.2582 2345125.283 129234.4472 0 601573.1902 590350.7055 474461.8716 922098.3156 0 371480.608 407182.7072 0 82181.24634 0 129184.8004 847051.0341 748805.0819 246511.3573 0 1362679.697 0 232276.3901 0 0 937282.0871 568642.0175 752370.3561 210757.8694 194263.2499 530874.4981 737018.7729 671632.5717 0 439.271_188.9 - - - - - 439.271 188.9 4 439.2806_234.8 0 0 0 0 0 202588.3824 204834.1939 180702.1913 230226.06 193964.3031 228887.9878 217786.4364 307394.2782 225473.4944 212811.4765 189172.4479 191005.3473 218433.9743 271335.2708 222752.3151 163693.292 229965.8587 189814.0553 230136.361 204173.3122 75600.88177 348338.5465 248309.309 164247.6097 206537.3634 173137.0795 268034.9397 179479.0228 286842.0821 256964.1528 205930.227 179193.9875 280442.3162 436779.9304 382090.9547 264078.175 313019.3707 277581.5846 174721.6386 94342.78848 43885.23447 0 0 0 0 0 0 0 0 234717.3465 406711.0801 0 197744.7293 210484.6666 205084.7381 147552.3086 103579.4448 114757.2394 399800.9277 253158.7988 270013.2945 288826.9582 423463.6471 449361.9253 220143.0752 510066.3595 275231.1257 0 225539.186 243444.654 421715.2079 149348.0854 383902.3473 230825.3514 235456.043 279216.6508 529380.8861 150580.3914 290471.56 119670.4299 263390.6039 338192.4971 268529.7935 69516.18463 219250.5313 138913.5683 376800.9356 0 0 0 0 0 0 0 0 0 0 135017.5185 241520.0785 346153.3628 315803.4694 216844.2345 373492.147 286380.6886 335274.8404 267948.8074 358728.5814 169701.4626 102149.1699 203247.5866 240126.3995 297280.2817 54215.74348 145550.882 251588.8824 0 0 269498.0085 837718.6903 419025.0141 221193.8374 153705.2587 184271.8797 421195.3004 293959.1316 391766.4993 197257.4761 246012.1597 208801.2318 408476.6 128463.5148 162629.219 100032.0622 283518.078 300457.95 591787.0263 0 0 0 0 0 0 0 0 0 0 215798.4525 0 210781.0098 209415.5923 195884.1336 219783.6938 237605.0798 217849.139 216914.0494 0 215922.4483 225058.3639 250146.4005 198773.7124 240148.4578 225055.5292 0 193951.8649 201525.579 280031.2295 219581.1489 241921.5253 205048.8535 254058.4879 243318.7647 197809.9099 240444.3653 354907.5323 333918.3998 249170.5276 304392.025 238701.8395 270050.6608 259137.9286 195414.8514 261140.1507 0 0 0 0 439.2806_234.8 C15221 Diisononyl phthalate M+Na-2H Unique NA 439.2806 234.8 4 439.2985_258 3839059.853 416114.0373 1463058.877 1303232.732 0 535448.3454 541865.5195 571870.8128 353863.6887 428768.8795 403106.618 460782.609 1096291.482 789536.1979 375110.4385 658100.4683 495633.5512 414084.9409 1252210.152 438558.7364 427400.9074 438408.6963 406191.4136 375873.1701 136997.6139 140734.7279 586374.5679 1235953.333 416852.0445 804171.365 498983.5417 1386976.566 598432.9756 736824.0589 630462.2849 659339.0605 434825.0092 639822.3432 647826.2836 1222860.564 613334.6924 922457.0864 581235.9514 461829.1635 137938.4968 153462.7273 4391762.387 1068800.968 567428.2059 482386.2513 2691635.337 3797605.362 0 0 387515.0104 626378.8177 424954.1655 447564.9986 501492.3867 501871.7083 483369.6862 400768.3891 443411.6026 613458.5417 682493.6657 639754.2796 596574.4137 737216.1117 618768.1098 533858.9036 714320.9624 530078.0597 277966.0091 276518.0512 521009.1231 756337.1865 495349.4782 781768.7716 666550.4886 534335.5649 697980.7232 631092.4425 447526.4829 562868.2497 498391.0536 681987.1255 448624.5313 533769.7339 442706.1812 524718.071 501696.4033 529463.2086 279242.8639 327337.3367 3033326.567 2681501.732 575668.5434 855292.8113 2060998.432 2154651.899 0 0 180022.4729 337147.6199 829302.0288 837586.4771 567126.8669 716327.6433 496706.8391 723985.0597 670735.2406 423997.7458 484839.7949 462720.2913 631378.5681 612286.0233 494972.9673 444786.0261 508844.3851 552919.7609 181407.7966 98802.77417 609812.4845 765248.5477 618920.411 719765.2326 441380.3649 556944.472 678633.0044 713525.5114 541447.8265 547406.8468 559122.2327 503134.5812 581165.0202 625394.7149 542768.4071 529348.4168 650403.2657 656364.5032 86979.18757 90769.31601 2986191.091 2795755.65 1373023.381 1041405.358 1210797.808 2610249.107 0 0 187284.1612 223374.8014 280270.6653 377383.0218 492958.6734 622794.6195 409092.5859 471191.2088 407153.3084 510675.8488 415742.6694 390456.4995 387457.7531 586590.3704 437281.8594 760990.0667 409678.068 156638.8218 164262.7714 472601.5444 451544.7959 332743.18 477258.4523 398955.5018 729443.2539 888823.8541 481885.2407 493103.4587 1242223.614 642017.7732 722468.7245 610520.6313 569329.2159 861777.5389 802948.7385 150525.6064 162143.8334 3269190.219 1943816.149 2139316.98 1184707.393 439.2985_258 - - - - - 439.2985 258 4 439.7111_34.1 474701.501 0 0 0 177602.0657 251913.2976 80444.97643 104944.5193 717857.0253 125322.4644 175820.7422 64394.76789 324001.1215 35336.7073 156873.8172 150183.3775 293902.1848 81622.19634 443366.3211 0 279155.8012 220985.0834 116682.6324 175655.6245 508568.7808 370727.8098 171347.9558 246259.1597 83081.84278 59739.00924 104680.2424 114663.8876 228668.4428 328519.9461 124532.7325 428791.9904 127354.9321 38272.37915 65649.89856 189143.0409 59132.54473 355509.2397 257421.0577 65269.49334 378898.2589 331167.289 861199.5591 0 0 0 0 0 231221.3334 215376.696 0 25534.80608 0 230713.9311 172926.821 0 0 92386.16828 197285.4682 871416.1223 323436.6893 178773.0743 0 196359.1253 428368.2582 166531.4381 209675.0968 191702.9305 18981.13824 72461.72727 420738.8642 588158.8034 0 79943.68535 0 358644.3983 51837.1045 165685.4895 212101.9484 249210.7469 0 155965.5647 79584.2754 0 180847.4706 19962.56106 88958.42112 0 264076.187 368094.7656 0 0 0 52546.21791 0 0 0 78132.80363 203079.5016 345901.2823 172738.1987 261421.4513 211592.5122 301459.7786 166390.5578 291714.2325 325602.8767 94687.84576 103719.1129 158526.8541 105932.8661 134378.7794 0 206046.3788 103505.5342 0 332671.2937 64400.31761 78899.19853 113479.4505 182735.2008 975170.9343 114841.792 421656.0447 461764.5972 302624.0242 429880.6895 669362.9205 110707.9044 0 192875.5563 75148.92307 56603.24486 89052.27203 68088.38568 0 175210.3199 416438.3663 0 0 0 0 0 0 0 0 123036.8962 215575.8635 208687.5649 150327.3614 197368.1566 120159.1487 97036.48862 72465.55791 0 194077.9052 690829.9216 291646.5061 65075.19727 0 59093.60195 352581.6472 163851.2017 0 0 141470.8953 0 98425.30954 134440.8764 343534.9421 92304.48694 149792.698 224034.7839 0 632146.5805 266584.828 130751.3534 0 114891.1412 605956.5093 143309.9995 210817.2053 203952.8784 0 0 0 682200.5149 439.7111_34.1 - - - - - 439.7111 34.1 4 439.7162_31.3 4112029.21 5659511.077 3750381.648 12674604.83 5262362.039 2407740.619 10086644.71 8912976.695 3996672.389 5394576.454 5504630.087 5581491.653 7058949.059 7478832.163 7534520.63 8012866.172 8219572.343 8506726.573 8865956.002 6899957.665 7005999.373 4787268.947 7172129.614 6514712.571 3461751.538 3714464.457 7800519.619 7589652.097 7163933.754 4924331.707 7582842.041 7775890.808 6639636.875 6252432.694 7016386.469 4424125.285 7172902.481 4629004.726 8266446.236 6136778.859 6222966.043 5804869.49 4413375.785 5203442.13 4458700.529 2504722.472 5266343.763 0 7561663.952 3951835.61 900395.7713 668284.9186 8288731.34 7487759.212 6337268.828 9898949.056 6648571.533 7868902.247 7999628.24 8100760.623 8131497.888 7646623.684 3319474.496 5005871.936 6689493.601 6155664.621 8332462.896 6742640.439 8454924.592 6709606.702 10006423.03 8407407.355 6977743.999 4865293.866 8744343.929 5661699.799 8293463.533 8148104.901 5921407.169 7008331.023 9701648.804 8393167.538 6791860.518 6189426.106 9072047.708 6396906.399 9839804.346 7602943.43 8425013.28 9093938.038 7546379.548 7841531.457 4199326.638 2806882.118 2057391.546 3848887.155 0 1440385.252 4709676.078 4197631.023 7516656.748 6450639.783 5697100.907 8669930.453 5084313.906 6189023.321 7454396.195 9840250.871 10023156.98 1192488.625 6534605.548 9106838.264 2939875.082 7323664.481 7577203.093 9442736.498 8550169.023 8948162.446 7671735.882 5799191.156 10317819.91 6716520.915 7947010.167 6888205.426 7899494.637 6358370.605 8981192.967 6872903.747 3378101.821 5393931.476 6187865.043 9222698.754 6114373.83 10164916.27 6259520.2 6152771.452 10378890.28 9266234.288 4180971.25 6554770.618 3045235.636 4549848.51 0 4079874.277 4002351.573 4241084.008 1987121.166 4736593.1 12540335.8 9178319.944 6228080.714 11945198.11 9933567.576 8906429.951 6648834.67 7694631.476 6103613.352 4186343.663 6674753.144 7262283.462 3471513.953 5651903.234 2961106.703 3332232.959 2355166 8978163.67 8948226.21 9147079.902 7949110.646 7625210.667 7409763.507 4357318.43 9342933.309 5382636.746 3644742.223 6260128.939 8156445.675 6840535.923 6332084.14 8943267.068 2929717.146 9130760.346 8109989.305 4307215.069 5203575.365 5087234.09 5044431.09 4133884.332 2742870.972 4254902.862 4676650.8 439.7162_31.3 - - - - - 439.7162 31.3 4 439.8397_145 0 0 0 0 0 0 355657.2944 0 0 124297.0603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203956.9339 0 77719.96729 0 0 111733.821 150913.3604 167835.6679 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 488385.1903 119031.8503 306458.7649 0 0 0 0 0 0 0 0 0 72487.79451 0 0 0 0 42540.6863 59685.93396 95919.58571 0 79728.97883 0 0 0 0 0 0 0 0 0 0 0 0 160767.882 0 0 0 0 0 0 0 452767.3807 65295.98209 61554.30386 60317.19727 0 79006.19272 75449.86966 83107.78716 197048.0873 0 0 0 188826.0087 0 0 0 0 113370.9394 96482.19967 0 0 0 67998.89555 78247.56893 0 0 387604.4985 79199.81213 0 171574.3169 0 0 0 0 0 0 0 0 91492.28342 65741.57658 71413.71453 131677.2498 0 0 0 0 0 0 99506.72448 0 0 0 77310.28856 0 0 252773.6727 0 0 0 0 149950.4688 207700.9841 0 0 0 0 0 95764.87891 0 0 0 0 0 0 0 0 62345.25624 84725.32661 0 78717.76098 0 0 0 254609.6814 0 0 0 0 0 0 0 439.8397_145 - - - - - 439.8397 145 4 439.9247_33.6 911310.7227 17617152.35 16117710.43 10390359.84 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 15131130.64 9893490.566 7106151.632 12894998.82 14274488.01 13338167.86 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 808430.3848 0 0 0 0 0 0 0 0 0 0 1067244.091 0 0 0 0 0 0 0 0 0 0 0 0 30648979.62 15387441.91 11921983.52 16560878.83 11239370.24 11461958.71 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 29667973.96 12726957.89 11234620.06 14831878.45 10911083.94 11332429.12 0 0 0 0 0 2216395.314 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2237334.583 0 0 0 0 0 0 0 0 0 0 0 2559604.021 29939353.76 12349910.48 13798615.15 3533201.216 439.9247_33.6 - - - - - 439.9247 33.6 4 439.9616_19.9 0 0 0 0 0 0 0 26766.67749 572461.6337 683957.6595 0 0 0 0 270973.1017 0 0 0 0 0 0 178412.1209 0 0 0 0 166435.3335 0 22639.59706 0 594193.0705 0 0 0 0 0 0 660090.1638 44626.12675 0 913665.0606 0 0 779369.2737 0 0 0 0 0 0 0 0 214647.1996 480226.0153 683972.146 14000.09725 23161.76443 48914.61767 847899.4781 772398.9518 953039.7054 114808.8753 690261.7593 72902.96617 193163.9589 39558.33247 36827.68828 266254.769 58616.51763 35824.15916 31740.53626 330416.3989 184459.3565 184019.5485 765269.2693 605439.9408 440156.9935 147165.7985 0 34168.9473 65078.21932 63792.11059 53159.06408 0 24247.74256 0 27290.68635 325528.4188 28569.1254 145725.0979 46704.07336 43978.46239 0 0 0 0 0 0 0 0 87914.1212 77738.85714 516046.4849 1243846.712 45370.99295 77821.04983 86497.15742 86605.34594 71612.25215 0 0 58993.5714 549759.2509 124427.7465 68333.71948 86637.45844 75417.58261 69351.37969 78837.18087 81613.38238 90310.51602 79607.88071 1014425.884 58785.22249 438087.6728 42491.955 67727.78732 184018.977 402186.6697 72173.26505 600943.1248 67572.57693 525673.734 77898.65502 0 435687.2639 96317.08145 108530.9154 69133.47349 404552.2901 10421.51366 118432.2675 0 0 0 0 0 0 138130.1908 86257.63896 115053.2688 99647.06715 97157.44738 98585.17232 0 491843.8208 66270.17871 0 72449.56149 338221.1222 86337.7863 72240.23685 86623.23943 66265.12644 90174.06508 60940.26585 463530.9122 90496.03232 84010.75769 201935.7398 72324.28821 87331.24586 71215.88956 1000132.157 540840.9433 276257.3545 160680.299 184919.9316 420235.6184 60910.1819 65053.84524 414780.2026 616814.8792 330533.1782 1459495.481 69396.26939 81122.46807 0 0 0 0 439.9616_19.9 - - - - - 439.9616 19.9 4 440.2483_247.3 0 0 0 0 0 0 0 0 0 0 0 0 250064.5288 0 0 0 443676.4331 158395.9173 0 0 0 224709.9709 268929.3692 421286.9963 398485.1799 274847.4189 160575.8063 0 225723.516 246323.8116 322127.1179 0 394500.6141 0 0 378819.7686 210709.7146 0 0 265055.7152 0 0 0 0 0 156480.9187 0 0 0 0 0 0 0 0 0 705925.9739 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367227.7914 253923.7105 368234.8672 306851.862 319667.6141 341616.7262 314073.2645 301756.4052 378650.9174 769559.8444 442460.5665 210404.5332 205849.1564 561844.8831 155620.4759 283708.0087 341649.8618 220151.0576 212157.9352 412167.4658 355095.5007 93372.53756 245112.8809 286667.61 268440.8384 401133.2966 252042.1014 435645.7724 311284.9156 0 0 0 0 440.2483_247.3 - - - - - 440.2483 247.3 4 440.2739_189.1 0 0 115710.053 138666.5218 114111.9278 51405.31059 858119.9009 0 49195.56754 0 0 0 249262.2654 96010.1444 136050.6484 0 0 398408.4777 162057.3545 0 0 0 84727.87498 0 61254.51311 71868.69736 0 0 75500.98235 455221.6115 0 121507.6423 104897.732 0 97636.50326 0 341184.0347 133651.6229 0 251432.4145 207201.802 135252.7553 0 0 109624.9482 98195.16212 0 73188.16139 0 0 107242.1517 92569.89993 23213.28008 35702.07158 386069.6535 330284.3103 0 0 0 409697.3243 0 0 117279.9057 160163.5165 0 137204.7887 145357.7768 215765.7647 253383.8164 0 0 0 54540.11001 80376.79631 59785.37538 0 0 120271.6597 0 97157.49654 0 0 73544.55744 0 0 0 0 179491.9128 0 0 0 949223.8201 0 70562.27389 76481.29272 151972.9474 0 81685.22822 96243.82141 150135.9158 150629.0129 142335.7325 0 0 0 0 0 384028.9213 0 0 0 0 0 106269.6113 0 887016.0217 0 0 0 0 108087.9348 114835.8959 0 0 0 156461.6985 51735.24569 344323.7076 130013.6394 0 72017.14497 0 0 0 0 304577.1431 0 155927.6952 142283.4882 0 81426.00763 118620.8278 397241.6127 116372.3226 158083.7169 373349.6342 0 0 112710.0591 177349.9223 0 263287.5055 0 0 73536.71839 0 0 0 0 271819.7638 0 0 0 107973.1066 0 120251.0646 0 0 0 0 0 0 0 150779.3003 124670.7988 0 0 180960.438 0 0 0 0 146177.5319 111870.2356 117461.0811 0 0 0 0 74714.2118 0 440.2739_189.1 C11817;C12157;C20526;C20527 Deoxytubulosine;Myxalamid S;1011-Epoxy-3-geranylgeranylindole;Emindole SB M-H2O-H;M+Na-2H;M+Cl;M+Cl Multiple NA;NA;NA;NA 440.2739 189.1 4;4;4;4 440.3006_263.9 0 1221821.543 1552572.95 1917344.142 152698.6592 128814.7285 443105.6556 450781.4011 139946.5156 200499.7902 270948.637 231532.0804 231780.9869 191631.8813 444802.7171 348988.5149 324737.6936 97095.17305 261148.5611 111320.1159 425393.2498 245583.5897 427875.2292 155672.2905 45007.18267 0 342466.1181 287818.8271 98959.81516 178943.1966 232048.9926 534537.5022 160019.5282 219597.8164 130733.2798 183757.4419 99491.51387 122380.4348 328800.9068 291257.9259 838458.4561 686776.7667 287060.4017 269775.2648 344289.1732 266561.9686 60266.41194 122938.626 44282.33501 349838.8543 143598.2017 776818.1207 0 28405.43427 334819.2878 479778.5394 146455.7398 357965.0128 599374.2254 326056.7634 229363.9542 233566.412 271144.5737 788344.1535 720534.7274 768692.7025 168576.0237 197805.9096 298839.6297 317980.5812 190930.271 289205.2952 0 0 294723.7976 199354.4368 334600.1321 216662.1809 163257.4268 117787.07 216680.3205 157905.1421 476213.9282 108035.7538 627313.6103 191711.013 231958.6536 433058.0328 435209.2381 356610.0978 337043.4216 250385.128 0 0 257610.9714 1037304.611 456856.0421 840356.8772 1454049.028 293828.5907 0 0 453347.1672 267993.1586 443176.7439 484780.9646 114312.8259 241198.9301 0 131911.5869 207255.7436 319848.6001 190111.603 430564.0831 106787.8905 632981.794 0 0 0 465075.7245 0 0 0 105466.5829 355068.2067 93241.57032 0 235629.652 139082.0909 291335.7202 282668.3089 338501.4984 0 0 0 190001.7184 0 60549.1283 53485.8156 0 0 0 1134305.705 0 0 234633.4728 1375834.869 632608.8402 0 0 363612.1853 348241.5512 0 0 0 0 0 0 0 859952.5724 0 0 0 0 0 0 0 0 0 105933.6665 0 0 396870.2079 0 0 120022.3879 0 0 95043.5678 0 0 0 0 0 0 0 0 0 0 157349.1854 111132.5833 440.3006_263.9 - - - - - 440.3006 263.9 4 440.6762_28.3 37436641.87 9154125.964 12204765.76 12566790.13 33385257.96 30488032.23 53235838.44 57838211.37 37773862.59 56246706.89 45888785.69 47159664.54 49134359.51 57491461 50609991.24 56628344.99 49613240.03 54631888.11 59527493.88 48900283.87 54983764.5 53159893.34 43775046.84 51718487.39 41489607.83 40765990.32 48601342.01 53461756.87 57267091.55 39199001.72 47002118.39 55458861.74 52680865.09 55139787.94 53717547.65 35996229.01 50470128.53 43735158.55 52128982.52 48479659.58 55561342 52916613.48 42660810.6 50379832.07 27690312.6 33413488.1 11670466.82 10838586.76 9207553.918 4386487.855 7611708.882 6885339.2 42352684.5 40920549.57 52080187.79 52892371.43 57012908.89 51741961.28 56425791.01 50553997.63 56318977.46 52174501.85 49855941.12 47461345.34 47056163.28 41857937.95 46781295.17 47096697.96 45639726.3 48581648.36 47436365.53 53547130.07 44764436.68 41454724.53 51917025.88 52540981.53 52489561.32 44349212.28 47308923.4 47802110.3 53756747.83 50202907.37 47544223.57 53347899.74 47662660.75 46523524.18 54836542.08 49990865.48 48902167.46 52029744.62 44981728.73 54006796.95 42038778.51 43678562.56 7174405.255 6029005.267 4389375.302 3804905.552 7812647.123 8138922.324 41791632.9 41480288.98 47643162.79 52096512.16 46534911.41 47748645.67 50384493.68 56547441.79 62109945.21 31240137.4 44457238.22 48513435.24 42080315.7 47956332.35 48805332.45 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1266150.921 382262.0883 0 335542.6029 447099.2527 537389.3833 195160.2378 0 206786.4489 331560.2649 318109.7108 434049.5443 0 0 534900.8959 546218.5211 296627.9187 0 425243.1554 250575.1053 862888.749 1134461.411 0 504449.2593 0 369810.1729 554379.7232 0 0 403635.4013 0 0 0 0 0 0 249973.1326 289111.508 470593.6727 558950.688 0 325062.1317 473398.4018 0 419755.8273 290367.1024 0 310441.6211 860817.4692 392410.9811 659301.8183 387731.0668 319684.1914 294188.3328 0 458531.5385 480642.5316 0 0 319418.1115 0 0 0 964652.5742 0 0 0 0 0 301622.9481 337419.6999 1119169.443 0 0 0 0 0 0 0 440.7526_54 C18146 Oxychlordane M+Na-2H Unique InChIKey=VWGNQYSIWFHEQU-UHFFFAOYSA-N 440.7526 54 4 440.7673_27.7 1379174.572 0 0 0 610782.0045 661933.8561 2185859.984 4141161.287 2037390.887 2673700.625 6214608.031 4584177.738 4899292.11 1621600.378 4487700.147 7309174.483 6830716.508 3273973.388 5286050.065 4309102.867 4179023.765 2896100.658 3100765.83 1925210.909 2005262.535 1380625.556 2516333.983 3485728.124 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3534313.595 6485382.919 5778019.613 2777291.6 3682252.806 3960309.691 7882369.801 2408315.862 3425306.857 2551643.447 1964524.864 1860680.521 2131471.178 1560357.892 2027740.35 1415374.51 0 1772195.899 1721024.1 0 0 0 0 0 0 3165904.154 2025988.375 2909610.974 2394594.36 2316193.07 3803250.946 1776597.221 1289374.238 3391803.849 3391908.991 6140313.91 1511080.637 2037187.267 6102851.939 2289720.887 4265088.147 1940725.541 4479367.792 5174210.907 2700014.567 2417433.546 1983957.937 6814606.2 1664250.613 1417112.445 6659780.288 4244374.991 1345621.043 4225222.651 1861470.538 2061922.545 6011927.95 0 1839697.315 2847691.614 3687183.886 0 1436120.927 1744934.761 2041568.64 0 1409367.514 1018887.094 440.7673_27.7 C14176 Chlordane;1245671010-Octachloro-4789-tetrahydro-47-methyleneindane M+Cl Unique NA 440.7673 27.7 4 440.7967_90.6 0 0 0 0 0 0 211302.3448 194273.4064 83572.22263 138224.304 184774.0128 124623.451 69073.90777 0 207818.5942 100946.7291 0 217133.706 0 179388.4486 193761.953 0 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331820.2015 367689.9798 484998.5369 332797.9297 269964.2351 366955.2409 197991.105 0 354421.2448 0 0 0 0 0 0 0 0 307289.6839 726168.4238 580584.8094 739021.9791 413919.0068 738121.8552 772025.4514 509699.6933 618704.3431 601816.3038 0 0 474380.0092 0 449369.9589 370940.7684 300343.7277 374156.7469 249231.6909 605438.5882 676345.8503 693552.1477 599162.9028 378402.3314 481438.6596 389307.047 464108.7737 390256.8206 272800.4714 407908.5365 496176.0457 499353.0902 576869.2979 404745.7796 619959.1588 260288.9275 364156.4415 533381.8822 493102.7654 436281.014 424518.6804 426342.3243 0 0 0 0 0 0 671506.068 607063.8341 390313.1561 638785.1843 450735.9973 439999.9012 469067.7412 365388.5966 180362.201 0 549255.1009 589540.2938 427337.6781 432186.1667 428821.0341 650181.9548 0 0 497880.8413 0 692198.2796 763386.173 585361.8262 388422.3995 0 0 205536.9187 225906.3987 0 0 0 355874.3358 367544.356 0 0 466558.4614 0 212773.3649 0 0 0 0 0 0 0 0 0 0 544900.0955 0 0 595724.6805 0 712467.9236 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280413.724 0 0 25326.93971 0 0 0 105339.0456 123024.071 62792.54557 192539.864 343018.5768 128580.6574 0 81408.42177 0 87248.48416 0 0 0 0 0 0 0 440.9951_187.5 - - - - - 440.9951 187.5 4 441.0638_72.8 0 1085738.147 1984828.823 2232780.532 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 1441072.427 0 0 0 0 0 0 0 0 0 0 0 0 0 896372.9491 627330.1261 815296.6927 916356.7914 1587253.488 0 0 0 0 0 41362.77333 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236747.4687 0 0 0 0 0 0 2305967.317 1642002.593 967229.6924 501189.3444 1815786.51 2163659.573 0 0 0 270584.8068 0 0 0 0 0 0 0 636884.1394 0 1108258.116 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 2318154.072 2167425.549 708048.6291 745214.6586 2639644.978 1553440.593 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 464974.983 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 819804.5273 1295921.074 800450.8896 0 441.0638_72.8 C10075 Lancerin;4-C-Glucosyl-137-trihydroxyxanthone M+Cl Unique NA 441.0638 72.8 2 441.0904_282.2 0 0 0 0 0 0 120757.5456 187233.9394 394988.236 200594.8038 314579.9196 261358.8365 149761.7284 184325.2784 301675.0715 212479.6933 191128.758 208459.1589 180942.2181 231612.8118 309407.1878 246746.7438 260134.2932 419616.0848 499656.7418 460681.8709 226870.5974 464417.7657 166988.3545 256836.6248 271519.8774 197816.6027 232804.7401 337473.8389 174919.7185 248235.1717 161612.8169 349109.0757 275951.3602 265529.9927 360889.0044 233959.3095 337026.7175 291917.8631 275886.1303 282562.7081 869903.1904 0 0 0 0 0 0 0 126226.7629 240013.132 0 124513.2473 224241.8108 648317.2293 84828.03585 62576.64956 125120.6295 191600.1713 281124.2908 310616.9522 382738.9637 266825.171 191427.8418 291121.5165 255399.6192 267145.5136 334533.7499 394288.7407 319325.4069 134893.7211 292181.9244 370868.3155 401554.068 335917.1435 326954.9521 314055.0844 423391.8106 142813.4776 486932.2357 196904.3254 290661.6187 449126.5259 169975.9904 287748.9329 274942.102 275786.8338 268714.1878 333800.0279 553089.849 451269.0151 0 0 0 0 0 0 77101.25781 227951.4308 297402.2087 319596.6539 161762.0115 245187.657 269656.2566 253644.2464 259246.4921 453008.7479 256583.2469 337141.0367 464640.3844 223231.7401 331216.9845 339392.3034 291569.983 421085.6538 303886.8715 245968.0446 380653.8525 525880.133 226929.0678 222027.5165 307722.6285 332447.1291 228376.7834 215940.4928 178100.2404 219964.8664 273124.1559 258464.7257 336453.3029 253007.803 668498.5951 250929.4349 286134.2935 423723.5295 297089.2263 496322.4683 512654.9063 396037.1406 0 0 94376.7417 0 40405.49328 0 112784.9832 187445.4171 358882.7991 469565.4587 518319.6438 266767.5801 355561.4724 403530.5895 191161.6372 329738.4243 313117.8826 308372.2077 354445.3397 333268.6223 249070.6434 315796.9487 190729.7381 461709.5637 386557.624 307560.0684 247952.7722 207335.3782 229998.2856 261137.9897 340641.2076 481523.278 435209.2361 253855.8077 729338.0109 393903.6347 214885.7897 184075.6601 287091.6755 321977.1546 239416.8658 330332.7513 331984.1011 139024.7804 169437.7813 92160.37144 0 441.0904_282.2 C11561 2-(4-Chloro-35-dimethylphenoxy)-N-(2-phenyl-2H-benzotriazol-5-yl)-acetamide M+Cl Unique NA 441.0904 282.2 4 441.2408_203.1 0 3510662.88 3752537.292 4237623.32 4297730.014 3581174.582 5105363.527 4806848.751 5571616.556 6286997.209 6479480.386 4300884.817 5954493.316 4820558.953 5256940.61 6299756.931 6345179.74 5608430.472 5275242.079 6045665.069 5904810.965 6997754.369 6387535.402 5385650.311 6878182.941 7153246.382 7228944.903 10434855.42 6948236.16 11132746.72 9871818.849 5426755.138 6423828.96 7280769.272 9489087.755 3223331.714 9376348.44 10074298.18 10417787.17 11318592.65 11303428.8 11262947.88 10973300.25 8804093.676 6035516.159 8544277.448 6988318.319 5962868.885 5408242.261 2428307.431 1904371.711 1416640.597 2268301.794 3528010.913 6439700.534 6956361.262 5239350.777 6750680.306 6614246.373 4883919.879 6501057.938 8368435.691 12348631.94 8797584.328 7857366.985 8086499.553 3798105.877 5902753.083 8609674.58 8084713.357 9799084.862 8626545.774 3265804.894 7369160.901 8264048.695 8867544.142 9614220.247 8507498.148 8631108.583 4228663.905 9123116.783 3629993.377 9456477.124 9366794.95 9115399.206 9575913.699 6340968.642 6596580.414 9676123.461 9472256.361 6457115.178 7328269.684 8958260.927 6475818.445 6174718.576 5194571.423 4634201.371 1411508.278 0 1144536.157 2446401.394 3078983.128 6620439.259 8106269.191 8555858.535 7896161.559 8436328.073 9807025.382 9783956.643 7801266.894 7958156.86 7040006.15 8025571.669 7512458.096 7800310.25 9200930.773 8791990.29 9008574.845 8594599.555 8323314.706 6900934.105 6788689.799 8157430.924 8627568.71 8627995.625 8352490.988 8127000.11 9084887.465 10404566.03 8349943.114 8541298.481 8479945.254 10293234.79 9760782.706 9057181.385 8607989.508 8533789.676 8669689.305 9294704.36 10256143.55 8608046.022 8519626.578 5921117.133 4542706.412 4213505.106 1418121.571 1351480.024 1080543.393 1857999.203 2783885.676 4920939.572 5468460.504 8578137.55 7574712.89 7478054.028 6860816.434 9859690.262 8140304.732 6891724.663 6473198.462 7312663.205 6698270.817 6581170.087 6570804.456 7298683.828 6562393.117 6792434.85 5734770.239 5606253.022 9598325.539 8716667.573 10229486.97 8276956.825 9350945.637 10089649.37 10286458.33 10061371 11983245.56 8955542.348 9974578.75 10419093.49 11038785.35 9919249.558 10351894.25 9581898.43 9303019.533 9647925.389 6834610.105 4914260.104 4586792.193 4476771.399 441.2408_203.1 - - - - - 441.2408 203.1 4 441.2504_174.1 0 264500.4636 258086.042 299000.6512 287098.9963 261886.976 450366.8965 0 0 0 0 0 666317.346 279978.352 194148.2999 0 0 237077.4444 0 233831.5385 209233.4106 151256.8046 279763.6614 704651.0372 260924.6783 248476.2124 291538.9223 283233.969 244834.0927 472025.0936 231161.1288 951755.3703 499513.9991 228244.2059 419702.4535 0 450858.5782 342926.9041 277901.8148 0 0 0 223368.624 0 357667.494 324266.6056 0 169764.1155 0 207191.7749 339346.6058 0 340699.2992 318526.0759 127096.9121 197556.2954 203107.0442 0 89871.19331 0 87736.99175 0 362895.0914 702350.3045 0 200478.7278 645051.4706 0 250221.5422 0 0 0 380231.3674 269623.1126 233797.626 278244.4322 0 338417.9196 0 0 233920.0743 538959.3966 213484.8963 224502.1206 0 0 0 0 266035.3779 0 0 631559.5905 308770.5491 0 513541.5339 385235.4206 184655.5284 398956.4613 401666.2196 238801.8968 0 0 0 0 0 0 0 0 0 299290.9564 0 0 141039.4488 0 0 403516.9403 0 0 0 0 0 0 0 0 0 0 305243.1604 0 289445.4111 0 0 0 0 0 0 0 427035.1997 527305.881 0 0 0 0 0 403793.0595 283989.8005 201396.2865 0 217308.29 198324.0317 0 0 0 0 0 0 0 0 0 0 0 0 0 432987.2974 574379.2796 494035.9169 0 246868.4521 0 0 0 0 0 0 656402.1734 0 0 0 0 0 0 0 0 0 0 342548.916 0 0 0 0 0 0 441.2504_174.1 C02029 Dihydrozeatin;2-Methyl-4-(1H-purin-6-ylamino)butan-1-ol;N6-(4-Hydroxyisopentanyl)adenine 2M-H Unique InChIKey=XXFACTAYGKKOQB-ZETCQYMHSA-N 441.2504 174.1 4 441.2605_273 66078965.16 73585210.58 53576753.36 77082569.65 84110668.82 164435918.3 211699815.6 285870664.3 289745922.5 323607247 339004410.1 326870927.4 305556426.8 298461803.4 272965924.7 291544469.1 284268501.3 297787893.8 301972692.8 405039986.5 339540121.1 338971681.7 193234832.6 291488195.8 299947652.7 429629999.9 411468340.2 302686854.1 334233459.4 267314746.7 239154910.4 360904909.7 347037997.2 367684752.6 250330157.4 400926243.3 267921404.4 306692333.3 184467043 257371504.3 231202221.1 375895989.8 350946549 351277968.7 478059097.6 469938455.7 483165875.2 289705624.6 46141865.83 45988829.42 11127360.77 14798997.79 40794508.58 77225529.22 158419483.9 230155593.5 281287021.1 304997800.7 97301654.35 240180923.1 221559604 204520707.5 286443337.9 251455047.1 378206326.8 299129737.8 373471645.8 236280996.4 372946224.6 390779201 346510167.1 397516838.5 302651336.6 271886471.5 390950706.3 380846584.6 413942465.8 386950526.9 411799075 432862329.3 387223850 341780402.2 426669476.4 409772572.2 412554310.4 389732423.4 419961128.2 294950717.3 389262842.7 450421291.8 395733390.1 351446635.6 285422237 324965595.8 227753832.4 116141602.3 54956909.77 115722179.6 22943604.43 22852058.73 123833376.3 137373497.9 241759478 251150591 349229395.3 259350683.9 266555800 323090299.8 284299246.8 449405104.7 346161454.2 339606197.7 432437506.9 351835444.5 380052575.5 313541492.8 305273443.5 389072594.4 348030661.8 395665247.7 220728084.7 172443980.2 284680239.2 156816559.7 316282263.9 233964569.7 407384737.9 313964216.3 421627080.5 314392651.3 376906376.3 469665336.5 288922772 220350213.2 473750735.6 415088667 308666916 198332385.3 349689385.8 459053889.7 254714675.1 532197747.8 255656561.2 171205944.9 140746594.1 180717420.4 86029702.37 94343605.94 137095558.3 157079477.4 283253748.3 303858756.5 272709327.4 175758811.4 465515769.8 243102498.3 379072040.1 411278321.4 436890037.1 364620402.5 391805904.7 286496642.6 587806157.9 500292516.1 299679131.8 319943835.4 388387657.4 254384268.4 230033812.1 277624090.6 291127207.9 277896993.2 203108091.6 250816213.6 402945266 244721629.5 269050810.3 189869311 262903768.9 230497813.4 215524414.6 213730981.4 319479724.7 248504536.1 256077279.6 263734548.5 427819347 496664228.2 343940651.5 240063436.5 190032823.7 441.2605_273 C13422 Hydrocortisone caproate;2-(1117-Dihydroxy-1013-dimethyl-3-oxo-1267891011121314151617-tetradecahydrocyclopentaaphenanthren-17-yl)-2-oxo-ethylhexanoate M-H2O-H Unique InChIKey=MUVXQQVJNUBWPF-UHFFFAOYSA-N 441.2605 273 4 441.4289_281.7 0 0 0 0 0 0 209801.6786 196775.6251 215893.4522 184415.7394 258272.6369 202778.3774 247733.2127 266316.9128 229920.8873 209840.439 224433.5206 420439.8055 168824.2578 293311.6221 361181.5269 360918.7228 182718.3742 243577.33 391408.258 294470.6009 273974.4366 399018.9285 264913.8712 304768.092 334541.6245 150463.7495 306420.7337 299770.9806 468739.1105 379180.8393 258356.9727 357707.9978 437000.7233 298960.8454 202274.4921 495581.3337 202340.5126 540004.1717 395209.7598 334636.1828 504123.1059 1294022.79 0 0 0 0 0 0 151924.6907 218015.0765 266119.1982 189287.903 189439.6198 217534.3739 207683.0039 482184.6582 442154.1052 354113.3352 252753.4287 318958.4805 213897.0039 116641.4357 0 0 290786.9098 0 0 241914.7818 232410.2843 227172.7015 0 0 0 235941.2928 0 0 326575.9406 0 0 273348.4231 0 242331.9231 263391.1707 265415.8711 257670.0107 0 316646.3167 0 381387.5411 355162.5765 0 0 0 0 0 0 0 150126.0992 313855.343 83119.81217 351239.618 364090.8363 588848.2456 215489.7185 469797.0361 366119.3105 434009.6378 388480.3689 206198.9236 415182.6902 240301.4512 494640.3783 171629.4301 401188.4048 380301.2025 452783.6183 212021.9023 380161.779 574545.0416 357160.6715 462029.6473 499493.544 582206.8377 293134.2186 752877.8648 235949.7657 147613.7436 429774.3093 212318.1771 380138.5418 585028.4536 379025.7173 636904.2226 41045.37385 264316.2834 535220.4571 570645.2862 438067.6115 844375.0057 0 1276627.911 505023.2536 0 0 307639.9977 93446.05081 332083.6526 415837.6644 247946.4217 198620.7027 271804.7761 434396.0491 492040.5072 414383.187 192269.8525 439109.8692 422917.5929 309426.7492 264535.7853 356599.7624 539323.6181 586495.2162 741247.7644 301738.878 246596.6644 473928.4566 104368.3583 151593.7316 333503.3176 198786.2737 190281.3026 176623.253 647721.6681 214405.9856 143423.0157 177662.5293 457837.5042 364952.7478 177412.0501 444856.456 399976.2471 128281.6199 245284.8328 65700.59919 0 441.4289_281.7 - - - - - 441.4289 281.7 4 441.7086_33.4 425903.7119 0 0 0 0 0 105347.3613 134420.6022 453377.1447 35445.68904 83808.74831 57222.46222 236269.3151 104415.8903 109305.4515 124932.0683 151994.8402 0 280239.6418 81767.84772 143603.8279 109984.3734 91357.76506 98749.66223 245889.0024 339891.4945 130410.0837 144356.6788 119571.81 0 94313.92853 140697.2812 174620.5553 165824.836 65692.53046 292060.8225 123097.5732 59224.00023 54008.95343 112790.1983 0 129026.7698 220750.2011 160741.7697 0 343671.6261 0 0 26809.40483 0 0 0 328051.0956 159344.9537 125788.6753 161234.0367 154332.7357 101210.3836 214174.2603 148615.1646 99836.7348 187942.7053 130444.0057 487198.9661 97377.26332 41777.33216 0 193488.6755 0 122020.1948 70447.09285 172931.1071 92165.0198 118560.3852 215844.368 360176.0336 199393.8495 92300.19493 53029.71422 80278.45162 90189.61004 231341.0807 0 100841.2839 94019.99316 154523.4969 111307.8816 51669.75135 58053.3021 72052.1396 48034.55101 139516.3203 306008.0745 152067.8154 0 0 0 0 0 0 106502.7671 99875.73704 94749.53282 176443.0554 112378.1712 73222.06271 203666.9519 87827.08162 61184.45862 288103.7674 143098.6037 47644.14192 102958.3869 161557.8446 160112.2755 180449.8399 89779.93416 157596.6133 133638.6572 108608.4515 108754.6796 0 0 85790.26585 216359.011 755288.0904 87678.29285 255537.357 315241.9487 189470.8326 168673.29 94133.35326 166469.7607 246698.1722 146810.2365 110556.9914 95477.03441 122540.956 0 120473.2774 0 135484.9047 0 0 0 72407.5459 0 0 95343.45954 175376.3708 107237.1893 47455.4863 157593.347 115798.0075 176916.248 0 108697.2039 0 0 157409.5852 0 211343.6702 0 0 0 246353.7801 47909.07553 54387.84163 0 0 162646.7962 0 85688.98734 258036.0288 0 0 0 125157.6467 0 141824.7247 85814.59666 0 149135.6525 0 0 194392.2267 242722.7402 0 0 100359.1096 692644.2897 441.7086_33.4 - - - - - 441.7086 33.4 4 441.713_31.2 2300377.293 1278238.632 3755955.07 5999610.997 2440424.806 2151080.508 9036735.993 5534551.202 2325066.112 3316224.92 3339404.058 3511639.671 4066309.858 4403903.65 4562714.576 4780501.573 4745346.025 5257530.8 5481127.373 4204516.95 4222274.189 2769214.779 4265476.064 3741313.763 2153824.114 4654263.353 4898883.256 4774368.791 6104242.836 2963981.169 4795701.648 4669164.228 3918087.908 3820564.602 4207341.217 2514951.229 4407951.793 2907777.451 5298572.12 3910565.182 3964343.753 3346938.506 2690681.241 2901089.251 5558140.904 3024163.811 2736109.539 4816223.704 2003747.788 0 2948623.428 1897066.963 4716442.366 4518828.91 3757377.144 5800850.882 3963621.085 4773857.939 4703203.636 4711963.216 5080223.125 4252608.535 1934087.756 2674210.257 4098209.515 3823715.478 5026767.784 3697617.198 5064852.883 4212805.68 5840984.815 5280613.566 4009895.717 2848815.854 5264476.009 3391305.317 5158245.613 5072159.423 3270853.84 4096640.797 8365072.151 4894635.779 4159290.868 3737589.399 5542219.532 3598321.288 5694179.171 4466069.448 5326099.488 5608437.475 4426210.385 4495493.963 2292835.274 1741428.126 1857404.625 2038375.568 4743269.395 3574410.461 1563541.4 4391591.657 4179358.632 4206324.557 3320851.39 5106480.173 3319610.072 3976769.498 4540695.792 5377263.996 6077952.905 1104716.643 3500911.633 5488029.291 1917289.266 4373124.938 4508738.976 5418721.372 4826475.961 5249582.98 4182744.695 3603033.746 4119619.048 4001529.714 4695291.172 4064410.535 4712359.3 3724848.332 5497783.434 3986272.977 2169987.715 3455070.081 3887179.253 5415125.181 3527426.169 6055005.376 3547394.274 3805368.975 5974631.629 5671774.252 2599541.613 3886249.885 2040491.417 2574667.252 5029828.435 3047109.87 5422737.498 2149302.549 3423176.204 779354.1021 6028632.516 5957734.094 3778001.384 7805510.117 6452302.088 5828938.774 4158183.782 4559193.915 3517559.491 2553064.799 4407068.444 4403427.437 2117584.561 3146973.622 1640645.046 1981120.645 1385008.469 5308558.54 5700073.768 5954083.133 4818931.913 4533767.013 4947553.853 2631202.51 6009107.213 3170699.065 2472622.527 3790789.704 5266088.011 4140177.847 3505144.895 5425039.229 1838858.826 5584178.76 4933397.978 2448191.53 3042657.828 3061080.21 3174839.891 3480034.475 3812758.106 3948394.106 2940561.978 441.713_31.2 - - - - - 441.713 31.2 4 441.8358_153.9 316115.8808 0 0 0 0 0 115021.0151 0 0 149594.8037 0 0 726335.9221 0 322499.8946 0 0 367437.0973 510886.455 179441.0902 0 0 143842.3284 133513.7525 0 0 263864.2516 0 433104.795 0 227068.6837 0 103632.104 0 0 0 153287.9028 0 400015.947 0 179463.879 148164.6086 0 0 237982.4346 194317.477 0 0 0 0 0 0 0 399560.0592 356976.9571 352140.8508 558593.4738 310777.2631 0 421770.2043 473848.0846 370438.9521 240641.5605 603059.6326 452747.9244 526144.6973 366387.5071 495590.7303 241407.9398 0 351224.4603 165125.5326 649208.398 292033.5355 271532.4406 257562.6276 0 465463.9442 326429.0297 320531.5819 318269.3347 290941.1797 488671.6067 104383.2407 185375.4118 129415.5225 323399.7503 448129.4078 303369.0932 257366.2582 571720.3513 0 410339.4817 263648.936 0 0 79063.3422 0 0 124256.7525 220024.763 348191.6646 255134.9695 259106.3055 353685.0213 345712.1729 317941.7398 435681.4482 501835.5952 149332.8444 182189.5675 91854.08943 64457.40324 221015.2395 138598.5438 105849.9527 66035.06158 310260.5963 255320.7427 87052.90324 744574.315 476876.9082 269414.9935 460051.6959 347933.9081 194477.9512 520060.2366 157745.1362 104310.3291 119920.9425 423624.1024 49092.28721 211448.3872 362453.1428 202964.7409 365883.8188 493953.1187 374521.1761 516864.3704 210972.7951 356787.5293 131506.4682 0 0 0 41565.05376 0 60677.55282 382874.1574 148406.7944 422378.3423 322698.5726 118543.1028 390082.0937 372239.6825 465410.723 372391.227 392701.0222 232419.8997 231607.5832 363907.2415 312065.8233 253857.3371 336335.2301 220526.6322 43537.01562 277219.6728 529941.4099 568503.6966 175353.8022 120480.8651 88897.47222 216314.7601 347205.0227 132854.4944 205512.1115 331662.4492 351628.3669 427198.9026 359604.38 160279.3539 88478.29305 155808.9462 170072.6467 321722.3181 228548.4538 201208.9361 0 0 0 119566.5777 441.8358_153.9 - - - - - 441.8358 153.9 4 442.2298_175.4 93183.03045 0 0 0 0 0 131091.3606 96479.62089 155918.1206 0 0 0 0 0 99808.84596 0 0 434299.2919 0 265228.5791 75347.13474 0 0 0 0 0 0 0 127990.9059 0 0 0 0 0 216795.1682 0 191709.463 0 95187.19082 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 78254.19004 104690.8259 0 0 0 0 0 0 0 0 137623.8735 0 0 0 0 0 321000.1382 0 0 0 0 0 0 0 0 0 0 0 391924.5848 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94645.14637 0 112018.6246 129774.8901 0 0 0 0 0 0 0 0 0 0 0 0 0 140062.1557 0 131580.9462 0 144921.2092 0 0 0 137753.5288 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131060.9041 0 0 121236.2761 0 0 0 0 0 0 119764.008 0 0 0 0 0 105819.9424 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 442.2298_175.4 - - - - - 442.2298 175.4 4 442.2448_201.7 0 0 0 0 0 0 0 0 743864.1717 449415.2932 0 553915.3475 571296.0992 635935.8657 753607.5105 603848.0756 0 711198.9069 726230.472 666565.7069 631573.3212 0 0 0 1126181.24 1280944.2 1333454.575 1493583.53 1109091.917 0 1201136.438 0 795537.6659 0 0 0 1381797.768 0 1614436.668 0 0 0 0 1661136.775 1614221.124 0 802508.5341 668803.4888 0 0 0 0 0 0 703762.7934 1117149.655 0 0 0 0 0 1140215.81 2293616.027 995747.9863 0 1018448.033 401600.1152 0 0 0 0 0 0 0 0 1386050.196 0 1338413.528 1129210.239 0 1293096.897 1158238.337 1357054.581 0 0 1285924.746 1131864.353 0 1452849.446 1228122.322 0 0 1442329.538 1399052.555 669207.4358 348205.8753 198463.4357 0 0 0 134657.7631 240929.7297 0 0 0 1402253.186 1071512.817 1683429.596 1963917.527 628860.6786 0 0 1354981.35 864250.407 1215224.356 0 1110148.898 1534450.947 0 0 940880.7 954212.2651 0 1400371.38 0 0 0 0 1594333.859 0 1176682.43 1413119.478 1409723.879 1768010.346 797551.5872 1221895.192 1164004.527 0 1515856.016 1662578.107 1383401.432 1338111.922 859535.3158 522804.5403 471311.2297 128761.5182 76657.15729 78832.27059 253855.2767 376096.5207 644269.9108 722418.739 1149129.689 1237645.508 1208854.043 1113132.15 1545162.718 1401860.701 1012768.535 973075.7103 1206240.945 1016454.072 0 0 0 1053701.391 1188757.6 909073.202 848764.6223 1623704.733 1401580.311 1633614.857 1378322.087 0 1627963.389 1580652.669 1682301.853 1872996.535 1296986.055 0 1686669.604 1809048.574 1247587.967 1664734.836 1130126.172 1490112.421 1564206.961 969627.1222 605141.3195 532937.184 634514.5431 442.2448_201.7 C11984 Avermectin A1a M-2H Unique NA 442.2448 201.7 4 442.2641_272.3 89724302.76 25433125.31 6135926.727 10700264.07 13638742.43 33813095.18 19639727.84 62179499.54 74332964.77 71317269.41 62707504.84 76076186.87 79457895.05 70349096.14 61534585.93 66519611.93 69699849.36 66740115.07 83465349.22 65733030.86 65023148.99 84799224.09 70690026.55 69428346.82 69154900.92 71952817.82 64132333.5 69781163.32 72798937.26 77889030.87 60930185.72 83658040.64 102544730 82087397.07 66397354.78 93730937.64 52912126.15 88313004.34 78724501.28 97650473.44 60972650.81 101273739.2 95984062.17 77321432.44 114487152.7 80804968.09 119356893.2 55039336.09 16897057.84 2861026.392 0 4963409.02 6355489.85 15646733.19 42928017.5 59846429.22 48379260.51 60322485.22 52865583.13 60835488.96 52074526.92 63181801.31 83558704.29 84818919.37 89822727.31 85920067.54 86228352.05 74658093.23 87659748.04 78930997.77 84663186.24 91236742.42 41951173.34 83152848.65 85963001.42 74571112.81 92017162.84 90292677.24 87117665.77 101016282.7 77585456.94 89317609.6 98138630.86 75384463.1 88999058.66 91746866.15 89385730.17 70068812.27 90346801.51 106434662.4 91931555.96 87175809.45 65228530.67 70577018.54 98606495.65 31371012.43 29831825.88 15780030.28 12193938.55 0 18259895.54 21463561.44 56559671.31 59368425.27 75299785.49 78884001.87 58684773.52 73939095.86 46820504.97 88670623.08 64970565.21 66709692.21 85834348.14 72367241.81 88096623.33 88605722.93 56577375.23 96135591.54 79384553.66 88344562.98 82136204.29 76584257.45 69614132.48 68230599.96 96483126.5 79802208.15 95119836.69 75151860.9 73853724.89 80388350.29 97457470.4 58604189.7 86960137.35 58719373.94 83964768 84620678.46 111333853.5 56521081.17 108744901.2 117543464.3 120532281.8 96677823.52 67266230.8 20353163.6 81677673.29 31088111.83 16714773.51 22300070.55 29677816.27 33594267.94 55311568.36 61495233.4 64492552.34 48439370.42 73698022.9 94079212.86 91883851.65 50118037.61 57010567.68 109529984 76067869.44 122238863.6 105220782.8 109424025.3 98892872.19 107441535.4 103880150.8 94980436.11 37829629.65 77230652.41 64291657.74 49138712.76 57698192.43 67233548 65951936.91 83403249.92 85688119.68 49404444.45 74102475.3 44233485.97 77583028.1 42979357.79 72047819.2 86031766.8 59971993.09 97008936.32 117481214.4 66196473.82 49994226.93 83925555.64 51136414.44 442.2641_272.3 - - - - - 442.2641 272.3 4 442.3151_276.2 52560138.27 41373695.3 20807569.49 22003343.3 26746324.07 28681235.61 40846016.02 40187174.25 40465030.02 41351366.96 37887106.8 38030556.24 35605631.15 32765714.8 38826661.8 36128986.97 35920395.05 38883298.89 40337922.67 42387218.3 39833864.42 36509586.23 43015835.99 42923191.8 21852615.69 22718847.9 41988826.46 38161281.29 37238094.12 35315210.68 41395280.03 40984592.55 40404400.21 42625628.63 38871867.18 33291103.87 37981503.08 44047151.58 42421142.58 41631263.93 36339371.09 35596319.36 33100258.37 31165521.28 19632588.38 18128703.3 19750326.41 21851101.63 34596237.86 31624615.37 25290481.14 26967336.15 22258615.69 24359280.1 41332392.64 41185559.94 37035048.69 36635779.74 37753419.56 35813964.44 35604717.82 32798294 34295545.79 46152000.33 46066766.53 45980496.45 44023286.39 46968916.82 42796396.67 43114724.85 43800913.46 39411995.29 21096776.24 20945173.25 41169867 42404883.45 36349791.56 39932457.75 36332157.87 33836179.42 40405796.11 38887030.2 36564897.33 41028089.04 38066832.5 41975018.08 37582185.89 39893556.77 38380559.83 37564247.66 41704703.49 41429085.13 18064463.47 16929344.78 21901818.13 22560630.91 36270332.21 48612046.35 31946788.83 30473482.93 25422956.59 26256873.72 54203821.15 48554055.49 47513784.87 45739860.92 41442951.77 44741618.36 37117727.9 39892109.02 36370773.4 34069769.2 33659505 32418639.17 36813631.33 39357236.01 39725172.83 35667566.09 35602408.54 37873327.97 19656029.99 18953853.46 40201189.7 39302648.56 38841077.88 35313563.29 36393924.26 35378312.94 38051605.57 37554054.12 36859991.77 38209392.9 38365448.62 37519658.67 37581575.11 34655518.01 37463098.65 36727689.51 38033832.13 36530326.86 16215021.72 15082035.55 22045814.56 22944961.14 35605639.69 41330565.26 35431759.02 34918942.9 35602589.66 36831551.29 50950917.48 46965733.53 44170275.08 46259512.28 45067334.93 42500941 41414552.56 42788752.18 42515345.98 44116689.06 41652300.7 39590735.07 42119636.75 43081418.36 42119670.65 43383959.26 43886807.42 32100830.49 31218724.17 26996319.69 26649449.56 26535719.71 27614748.59 27494532.97 26959599.51 26970477.54 26659959.03 26860011.1 27423418.01 27772632.33 27058182.49 26965277.7 27066917.76 27818602.67 27288405.81 22446385.57 22597593.11 26206628.95 25630515.24 27841428 28430903.38 442.3151_276.2 C01747;C03108 Psychosine;Galactosylsphingosine;O-Galactosylsphingosine;D-Glucosylsphingosine M-H2O-H;M-H2O-H Multiple InChIKey=HHJTWTPUPVQKNA-DWSXXLTBSA-N;InChIKey=HHJTWTPUPVQKNA-KEVGHMQTSA-N 442.3151 276.2 4;4 442.6683_29.3 91103.12878 470875.1441 2372597.617 703368.8458 305320.2547 0 345588.4541 355124.2822 240245.2264 0 0 187983.0843 212813.6692 0 0 356911.1264 0 0 0 0 293590.6254 726816.9754 73751.22183 541184.6477 358311.4523 209976.8481 412342.247 331304.6157 394163.9059 0 561452.6698 581086.5537 440256.5239 340994.5375 399120.9056 552975.5934 879648.7596 480801.5568 369377.9439 284891.2904 281698.0207 97908.39616 262526.2037 1292371.881 309134.3933 0 1657998.421 1030351.269 1228010.606 709421.0159 484627.0097 562556.4592 38249.96876 53957.90716 626235.0752 281882.5408 96470.07264 205367.7021 501379.1872 62667.09821 0 1189481.676 522948.0541 0 1236397.433 671111.3497 487823.5842 0 1636015.69 483942.6929 480566.6217 128485.5103 340167.8951 244979.8226 501808.5397 0 938270.766 87513.58014 291528.9231 485885.5768 618195.3396 0 0 544110.0926 473038.9046 0 818547.8345 957528.6994 154980.2042 500785.4315 425309.9555 366954.7066 654456.0029 510935.705 694120.3702 0 340394.2979 0 480882.6439 0 0 0 1069700.007 463568.1153 224134.0572 696811.4002 521552.1055 0 0 0 296082.2257 537530.1205 463138.2374 278930.2282 0 88442.55122 0 1124563.18 1517240.989 0 0 0 816647.1764 398932.5157 894327.051 0 602835.3037 0 0 0 566511.9436 941199.0057 345894.9967 668607.5147 0 66376.80984 105085.7272 915146.279 0 676700.0114 289679.1671 497086.6545 467265.1984 465345.1211 687746.8133 0 1075593.849 645621.6204 221133.4055 0 0 120619.0497 368387.6063 940485.4863 0 1011841.806 0 708297.0483 89797.66607 574836.4452 355225.2068 658756.1654 0 0 0 634416.9575 0 0 539201.3447 716075.097 692893.7674 0 347711.9036 0 873656.9274 1180817.148 0 73519.65169 513844.0422 0 1061149.632 918633.2505 817738.3869 1056012.394 124394.995 0 526327.2009 726408.093 1377018.854 0 287698.4967 442.6683_29.3 - - - - - 442.6683 29.3 4 442.6743_26.7 75197760 19306921.12 27022149.48 29036878.25 64684344.46 53765324.22 104252347.1 112536147.4 67285339.65 118999372.4 104195876.3 98789656.4 100712052.9 122789044.6 104039867.9 117654675 103590467.3 107263031 129173962 107147696.7 117629349.8 115616166.9 90742160.54 106844683.6 79633544.37 81747552.93 101612905.2 109590630 129405285.8 88476431.56 110772593.7 115645382.4 97595267.34 122466649.4 98466782.07 75954212.82 117371244.3 89214950.93 105730302.4 94935723.54 107677979.2 105757271 101865480.1 101186692.8 56184095.02 58881797.71 27194285.63 26388767.03 19386136.66 14636078.11 18883280.1 18370653.8 74587590.73 74650898.46 92602856.37 108363525.5 94455797.04 98087093.33 109362019.2 104945538.9 93287017.23 97552684.33 95901980.11 85800669.48 98714556.22 74542336.25 104441484.9 88508548.19 89759685.66 103627113.5 113668693.2 117464378.2 78750428.53 67045817.15 113494891.9 104612857.4 116387402.8 105442094.1 99520710.35 108185830.9 119357439.8 118368266.3 110731173.4 120871846.6 120222703.2 105364153.9 123212904.8 120602059.9 107632465.1 131323683.8 113132552.5 111974436.1 78883156.63 76046353.38 17798908.12 16167504.93 13853029.25 14818121.1 17860221.19 18046261.4 74983149.17 70145092.02 101504978.9 103724070.5 100557120.9 102307149.4 106599252 127540778.5 131851715.9 51333022.2 94726991.93 100714086.7 94877548.46 105484661.6 97049602.61 110935802.1 114848505.9 113632583.4 108713747.4 104046604.4 73916623.08 71407620.05 112693728.2 105186998.2 109252352 103584251.7 111817165.2 109333040.1 103589837.5 97195959.56 116405521.5 112096543.8 105609331.3 118872053.1 118739322.1 103236463.2 120689662.3 119899930.3 105092432.2 113160073.7 71741942.48 86598743.6 18920581.45 18953408.26 13439197.99 20771943.66 25766387.25 28651139.37 89975514.65 94304528.02 113487471.4 114707830.5 98646858.32 108828958 107538907.8 107806907.6 99505549.47 72856542.64 99685242.38 112656927.1 99928199.92 125166566.4 67881979.35 64232290.01 50516006.58 112435724.4 117732422.3 94930226.68 88566778.51 122403545.7 107411241.1 78862058.9 94850145.9 94243420.4 87918200.06 117692032.9 123912011.2 104102289.5 140159395.8 119583135.1 75113762.44 126580718.4 125270186.1 81323353.04 113181637.9 84959257.86 84141545.02 27664665.29 26893521.28 23000683.15 89365556.92 442.6743_26.7 - - - - - 442.6743 26.7 4 442.7494_53 0 0 0 0 1563580.52 1474468.222 847708.0903 581629.3408 283806.9139 1134332.594 964545.4625 752267.1428 306605.4644 1174939.683 572202.9747 454082.9914 227951.3705 355616.5006 573808.41 554460.7379 499506.5086 0 550599.0814 759076.6641 1371938.722 1192301.235 457977.0648 376373.8828 918454.278 939980.7375 0 854569.2341 629074.0868 671523.194 0 0 550752.9703 752317.542 768761.632 480328.6281 0 524015.9412 232373.6571 793114.2399 1326298.562 1290726.99 0 0 0 0 0 0 832022.532 567815.9076 833060.3739 0 0 595048.2347 586958.3896 1148789.009 0 811382.022 584076.3823 1107723.541 0 465416.26 634127.1668 0 456647.0655 0 184982.8053 455997.5589 1380415.949 652851.8508 771100.828 872114.4054 1070798.416 0 677776.0249 0 909206.4213 1020790.4 864411.9452 1004857.435 494804.8653 826135.3449 461514.6584 769060.8793 1099621.531 780844.7575 0 676410.1033 791365.3578 1105499.594 0 0 0 0 0 0 963243.2786 593622.7105 748151.3514 801261.256 595257.4484 0 968600.5146 709160.3999 1269662.087 592904.0799 484208.8943 344960.5876 933257.4311 478445.5943 428819.8322 451978.2696 852969.5374 864648.333 558638.3134 799554.4035 1072409.096 0 519318.4439 686384.757 290863.7189 468358.7709 981225.1857 1003544.452 669486.456 265211.4572 778910.9636 482970.7869 711357.59 671424.5365 995841.604 380060.7035 868405.8403 921698.1278 682150.1193 614482.7039 1690442.95 960541.0765 0 62766.84173 0 0 0 0 0 0 840178.5523 0 0 0 1002494.22 914103.2407 975996.2905 408634.8331 392211.5949 789812.8171 1175773.546 747351.4739 530415.6259 1036270.506 666025.7014 695799.5007 1548384.731 806125.7218 575755.3943 523086.6751 0 629871.2507 314825.3189 473657.2509 871921.8967 535526.1209 396765.7487 986895.3339 388174.9723 0 542815.4492 325802.5913 756150.1162 667555.3346 0 1346427.829 727910.2172 282409.6104 0 0 0 442.7494_53 - - - - - 442.7494 53 4 442.7679_42.6 0 0 0 0 2817350.849 1473576.527 749102.474 749786.1361 701238.0704 1056025.854 994562.6306 1353112.166 378719.4942 1203709.116 1748629.556 2809610.195 3243514.956 726755.0667 769692.8824 2238808.376 851776.1542 885278.176 495018.7346 890690.4475 936410.433 943486.4327 464117.6574 271896.642 1194697.47 1141678.215 0 872742.8668 2516466.377 1605957.614 0 0 675591.0752 1095763.473 0 605593.674 0 1078670.792 4041197.882 755434.8864 1207028.518 1365886.532 0 0 0 0 0 0 724005.806 1098846.351 1081085.583 0 4064180.592 0 1088573.494 926336.3674 0 2823650.715 2021279.807 1058391.011 2363510.467 0 863733.032 0 0 0 0 1188349.892 0 851367.7454 1043421.089 1123252.211 972505.747 703095.6215 1084538.937 258463.1516 1072346.524 1009376.154 1046826.737 0 1221010.561 655851.3007 0 0 0 535330.9223 0 783654.9125 1123737.742 1133771.553 0 0 0 689854.0014 0 0 717112.4443 756795.9499 1068708.433 928342.0789 536486.7769 0 0 1055400.625 1017450.225 614770.6467 2911684.845 1262400.139 1073764.327 1446527.047 0 590910.3387 845840.3818 941406.3986 0 868979.7412 580903.9041 0 585299.391 944462.5654 5274207.487 1810041.954 0 0 677093.1833 3173253.062 808934.2603 1056587.137 0 633290.462 1004162.245 0 791867.8426 0 1227952.963 855799.4934 962878.6138 878771.1072 0 0 0 0 0 0 0 0 1055644.097 0 0 598962.1301 795315.2512 0 910188.0028 354290.6128 3125836.453 0 1280104.353 824352.8488 1033834.316 635636.8747 919616.7495 673408.3144 1149367.402 355872.5828 0 452726.5444 4655928.5 652932.4417 1640159.457 1547287.911 1527468.327 902770.9673 2362129.118 1429333.6 1258238.119 2045248.204 404199.4377 405258.0685 884062.0537 895068.7248 0 0 722713.8098 0 0 0 1021414.85 442.7679_42.6 C14382;C14726;C15213 4-Hydroxy-2234556-heptachlorobiphenyl;2234556-Heptachloro-4-biphenylol;4-Hydroxy-PCB 187;2233455-Heptachloro-4-biphenylol;2234455-Heptachloro-3-biphenylol M+Cl;M+Cl;M+Cl Multiple NA;NA;NA 442.7679 42.6 4;4;4 442.8016_26.5 3238066.375 6756246.641 5456797.909 4072979.228 0 1270482.137 2119993.617 1353596.958 1848928.438 0 2149676.669 1250031.767 792685.2022 3510719.559 1517856.516 2484920.577 0 1666872.819 2556974.915 1313785.127 2615398.676 1731039.581 913868.4171 1263048.003 2929575.954 2062149.327 1361304.28 1890601.315 1230610.763 1462297.902 1889424.347 1240980.373 0 2674202.744 0 1320117.35 0 1674531.68 2853835.576 2125770.009 2506940.189 1335039.695 1371806.125 1752021.109 2699032.687 1898868.162 5980482.701 6330092.384 5371317.184 4016260.486 6511531.173 6677552.907 2394110.33 2380647.335 2421868.566 1450047.929 1797487.797 2317884.362 4364864.579 1999879.108 2747599.196 3829175.408 2723270.728 1610415.713 1912298.967 2591021.841 2785323.471 1588101.94 2608180.821 1505384.07 1488764.498 1927029.664 1760055.886 2256954.803 2357237 2669631.405 2215935.454 1580339.484 1973480.799 1936445.204 3150757.575 2205263.622 2319658.036 2165541.449 3038109.262 2377956.004 2385843.329 3258922.977 1331169.812 1158690.721 1627752.805 1945172.698 1187372.636 3860090.38 4835392.76 154041.9914 4519369.558 5690121.658 7518109.381 4796186.901 2363348.93 2631618.737 3419877.354 2922833.961 1584649.227 2332667.496 1816411.672 1749809.564 1471437.398 1207064.898 2251904.4 2293445.91 1987541.961 2040483.99 2358306.664 2693174.343 2405944.147 4110071.59 2794785.677 2256783.227 2669731.195 2092824.859 2180629.618 2285434.552 3231368.473 1919748.122 1842481.501 1577575.97 2999800.531 1513974.37 1611316.334 2449826.759 2876912.063 2563363.172 1934055.428 2126143.21 3810301.74 3037216.871 1890227.002 3395213.528 1696176.359 2872489.666 0 0 340996.7451 3945084.62 7754743.194 5623510.369 1463678.844 1431788.396 1687425.496 2110896.746 4041185.038 1792001.797 1273359.949 2467718.346 2668699.667 1951495.782 1501663.251 1848306.395 1846939.305 3851541.492 3120866.659 2058656.821 2383555.378 3090520.192 2137487.146 3112067.684 2490190.701 2292320.977 3107077.004 2105892.723 2212621.448 2909694.492 2930872.572 1433230.207 1975451.503 2565361.982 3687517.925 1506126.309 2511876.961 1401874.434 1806546.097 1928562.138 1695632.612 2107548.023 2642380.703 5136918.513 0 4676322.72 1970442.142 442.8016_26.5 - - - - - 442.8016 26.5 4 442.8248_188.5 0 0 0 0 188022.7299 0 0 309852.406 132854.6301 388732.7752 0 214062.9129 416315.3569 0 0 94787.99523 0 318534.9141 226311.805 0 237122.789 0 305002.7697 0 0 438872.8461 0 188478.6222 178684.6473 0 71883.26439 335527.7283 0 472410.6578 0 0 0 0 0 187343.174 334707.7096 0 0 175887.872 0 0 0 0 0 0 0 0 106303.7292 186563.2373 317025.4705 0 0 0 349991.7303 0 0 339649.5978 0 127967.7418 322485.9644 668638.9757 282976.2317 0 0 102152.3098 306801.1357 177101.8432 0 302538.674 0 307877.1481 175235.0239 0 190928.0858 298006.8398 466624.7654 0 171564.0841 0 0 104662.7944 142955.9174 240562.0887 0 411195.8751 0 367147.7638 0 251331.0795 0 0 0 0 0 0 0 0 81106.71218 0 294810.107 0 0 368237.4762 0 412472.5054 192611.0856 460825.1255 240573.8 181109.9492 346857.11 221454.9226 416790.6294 228275.3912 0 288852.9752 217044.4525 0 250629.8014 264367.4049 0 153586.499 0 0 303319.4466 267680.3427 377616.453 320325.5251 248604.1281 160179.2526 0 221033.1549 169373.8973 466239.1615 0 113368.794 578164.0426 0 0 0 0 0 0 0 0 0 0 0 0 176533.9122 0 0 136875.5125 91380.94859 0 282728.3469 243210.1155 205710.9219 160233.2028 145631.9721 111497.186 283214.6324 124999.5712 299262.6701 295991.5853 264592.4167 257330.2246 463555.1326 293000.837 256917.8348 121512.8239 195205.064 396149.1937 293642.6601 495120.0441 204212.8428 409662.3989 526410.029 508349.2241 354280.5617 0 261110.8335 611912.0609 0 0 0 0 442.8248_188.5 - - - - - 442.8248 188.5 4 442.8441_65.5 1100942.955 0 0 0 432648.1394 597771.6225 428290.1112 368282.8938 352041.1841 495909.3338 384173.0654 218410.8136 217983.4895 1167444.822 0 352994.0544 84400.86029 266522.349 240054.8608 0 327757.5363 217341.4597 221151.2451 0 553632.1409 480857.7662 0 179431.9627 434237.3 320194.5769 373754.4954 0 0 333108.4801 508501.309 1083289.876 0 0 0 190771.9668 196361.7477 0 0 183609.9825 2162078.596 0 0 0 1023809.248 1871800.276 0 0 396241.4054 3059445.688 461106.4756 0 0 0 363811.0269 167989.0877 0 0 364572.973 0 0 0 323649.9368 255788.3941 0 272418.8388 0 390626.8307 0 241879.7168 0 407563.3626 316301.3137 0 0 0 442656.0163 291346.7228 321144.4235 0 0 256833.8205 186896.4469 416630.5662 0 301284.7432 0 246394.5785 0 407172.499 0 0 1506070.597 3258155.899 0 0 260672.9275 0 296628.8632 0 368512.8339 0 0 533192.2949 196796.4365 402306.2497 168555.024 321669.011 653327.0773 263595.186 312837.7985 349998.7755 286607.2239 322620.2895 0 637737.2702 315969.3116 216239.1872 308104.6565 444530.7475 0 0 0 0 289341.4853 0 1324347.547 349640.0532 0 253136.4369 0 0 378213.616 312999.2235 281504.7308 260813.7592 363555.1584 0 0 0 0 2870831.903 0 0 0 368409.9335 0 0 0 0 0 314535.5372 483326.5524 259222.8671 0 278283.7894 658009.131 223919.3329 452428.6029 332798.7953 267794.2725 226056.1437 0 0 0 0 0 374669.8165 0 0 0 0 0 0 286996.1413 0 121184.5182 300820.669 0 0 0 0 0 0 0 1335143.345 0 442.8441_65.5 - - - - - 442.8441 65.5 4 442.8643_202.6 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 383137.7113 0 0 213839.415 0 0 0 0 0 0 0 0 0 0 0 226333.7144 0 0 0 0 0 0 0 0 0 0 0 0 0 57498.42534 0 105862.3248 0 0 0 0 0 0 1364152.795 339489.8006 542613.5312 221523.7206 0 173269.3613 146308.6915 0 155891.0306 0 381022.6322 0 207805.4103 0 0 352793.4413 0 205129.847 0 184320.9174 0 0 191883.1468 192546.5159 0 0 162052.9842 0 178722.1125 0 260338.475 0 0 0 0 0 0 0 0 0 0 213457.4907 0 0 87413.96182 0 147844.2089 193327.6439 290073.1947 155098.2976 504656.9796 221205.0435 315219.9267 146265.7883 235442.3971 143218.6059 140134.0398 1074152.231 841854.1362 284103.4419 258702.5011 161380.9653 45675.53734 181382.3231 0 37952.90699 267401.26 335718.6254 469956.0955 0 218945.4098 763678.2881 0 351967.773 335974.7726 99234.67043 171253.5706 737286.2654 925919.9853 0 0 0 0 0 0 0 0 0 0 0 0 0 109573.731 0 0 0 234691.3562 152810.3128 58549.24543 242985.9469 232767.4386 109445.6788 137388.2275 114868.9444 419606.6864 379862.1397 150881.7686 178615.6728 141682.0069 513812.9809 0 285244.6753 439652.3825 832098.8876 206299.1322 673601.7175 516692.0666 457090.768 338148.6034 599848.7073 0 456859.7367 1088747.644 1345674.146 0 0 0 0 442.8643_202.6 - - - - - 442.8643 202.6 4 442.8857_27.7 0 0 793902.1663 600193.752 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128132.9605 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 566711.9514 0 0 1171558.839 320071.3177 0 0 0 0 0 0 0 0 1857646.761 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 857248.2401 317481.8242 0 0 0 383611.5044 0 0 0 0 0 0 0 0 511103.4899 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1150990.148 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 301454.3914 0 0 442.8857_27.7 - - - - - 442.8857 27.7 4 442.8915_35.8 73061020.42 17934210.48 31054686.77 33576194.53 94793399.83 93524335 94404388.9 65728103.95 87692908.89 71465360.49 60385328.54 60342865.24 44370856.99 68577462.44 73891376.54 44613499.41 44286676.08 75910113.83 62889295.9 90422044.8 69863582.17 75678472.79 87412161.85 99000258.09 81720824.12 81775605.4 86651722.44 65107742.16 66902357.21 77553363.28 75763528.83 76418189.2 64022155.98 73290741.66 78577481.78 79958010.08 72012238.88 82018693.22 82110867.01 78221327.3 83516156.81 66363263.04 61273946.56 70997283.79 87490792.67 90207338.02 36014909.07 35471800.52 18696631.65 15957043.15 32001154.08 33389975.39 97464721.99 97673089.89 90126806.19 75270211.09 81091550.66 80281142.98 81983337.69 77178443.44 91477657.16 92378964.2 97132551.11 85764802.06 81306886.17 83735171.38 71788175.56 76502189.48 68394393.58 77753756.97 71930746.6 69860340.96 93535999.4 94147414.57 69365666.7 65234572.29 63770575.97 74055303.32 72065713.4 73895176.92 69228712.86 68586709.81 67829920.72 63627965.14 68767196.88 48358132.23 67367555.32 68306118.23 77809505.14 62175685.54 70553029.26 61956899.44 79172584.55 79684916.57 29797633.73 28549210.62 13589248.29 20190793.38 37005069.04 37542044.72 102523988.1 97013446.86 74150095.1 86084917.81 63460437.75 83032931.37 80454148.58 76920179.18 76239948.91 77242710.41 53228527.66 74320167.37 74959615.38 61091349.18 73854497.09 68506768.18 78876387.19 67196783.62 71094010.11 80573200.14 107664881.6 109682195.7 81129060.85 77032839.08 36834496.06 54839499.41 85034552.53 68788359.65 53400827.35 39616729.63 69560589.6 66379112.31 61451375.37 78654691.01 64719908.49 78443778.71 73908862.2 74241896.35 74202253.08 79357583.32 90049053 87309741.4 39248392.52 38073129.12 19321488.19 19908766.51 33516361.82 34706989.4 99026888.05 95057384.11 70686489.66 88434328 83770900.02 89772095.85 77289983.27 71699190.02 73808296.19 70902707.44 67968299.18 69786179.65 75619429.99 65065539.76 71473861.33 75524356.22 75988631.99 71676976.51 70057080.81 97732032.72 100562092 62312985.32 46803593.9 80615524.43 88372776.74 70210092.16 62591217.84 58138481.68 65887099.62 80361225.98 35952337.36 67629798.65 79888299.9 70317762.61 77492517.92 89681654.9 72349989.42 90186288.51 90077570.85 36687989.25 36139423.99 20254400.31 68751048.56 442.8915_35.8 - - - - - 442.8915 35.8 4 442.9746_26.2 609527.7138 1117604.756 695852.0931 2231230.385 1011679.479 745952.4535 1145876.303 2939654.979 866827.8157 2151472.496 1262387.093 1040125.966 8354602.024 1210619.113 3073726.419 1376007.036 2340246.093 3318884.959 1848562.529 1853627.132 1222444.374 1417510.949 2092840.41 2883829.52 289491.7404 504626.3521 2374940.603 2285045.113 824374.7301 1424289.209 1679678.779 1088876.361 3067461.335 1609715.922 1787402.475 1354668.922 2405642.087 881898.4093 718352.7755 676752.9978 1520579.77 2236701.467 1419962.821 1720354.297 1101557.097 1896215.485 1248439.801 377040.4311 783691.6289 1953431.081 0 0 386146.809 0 2335411.632 1344682.342 2220006.927 2093779.487 2702312.565 2319220.662 1441672.327 1361280.808 2475530.81 0 0 323969.8258 680796.2313 662488.995 1773943.223 696232.7332 3152022.342 3212612.125 1719576.321 0 1298649.37 1065654.125 821100.4612 995081.9917 1763057.877 1304376.577 1467011.524 0 1968916.629 1569668.192 1950526.259 4174225.358 2459611.852 844223.2127 974304.5602 147427.1397 1941549.518 1487077.446 273505.1815 0 0 0 2520179.026 2240652.585 1232839.094 941741.191 0 0 1205143.515 1216264.618 2017263.488 0 1969420.822 663656.1907 0 1799692.693 1818479.756 1382903.094 1377195.523 3277891.098 2625639.974 2998941.751 1340174.311 2293447.523 1418034.191 757211.9839 2449419.235 751276.4019 313146.1664 894973.6755 2985642.665 1607543.166 973758.8796 1238132.916 1994350.903 5849270.216 663386.8421 2763056.376 1451456.794 2120926.212 1775425.135 112241.8758 1742394.397 638337.6124 341129.238 0 2214733.771 907686.5538 928677.7855 0 456139.7669 1132706.751 0 867978.9564 0 689093.3877 2590099.995 2716060.745 1691152.775 1402544.489 967598.7582 1468956.193 3465679.922 1269440.189 1743202.053 2071643.685 1096782.414 3341059.94 3424524.793 1633189.665 2038213.487 980018.0102 950342.2894 0 3672874.926 2217364.841 3995547.05 2772580.61 668177.161 2165034.468 2308477.461 1103369.08 863725.978 4466540.416 769106.9063 991224.6919 1594133.876 1062094.327 1439242.911 985450.2847 1524556.015 0 0 263805.5556 802536.4919 1942144.842 594682.7392 442.9746_26.2 - - - - - 442.9746 26.2 4 442.9867_26.6 793330.433 0 0 0 0 0 0 0 0 0 1296950.342 0 0 0 2039939.704 0 0 2266201.419 0 0 0 0 0 0 0 0 0 0 840474.3838 0 0 0 0 0 0 0 0 0 0 0 0 1255336.946 0 0 0 0 0 0 0 0 0 1481077.248 0 0 0 0 0 0 2386620.146 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1209181.322 786035.7424 0 0 0 1691451.294 0 0 3615159.249 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1536839.489 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1454553.264 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 1173351.857 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 960673.4712 0 0 0 1905739.469 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 442.9867_26.6 C16616 6-Mercaptopurine ribonucleoside 5-diphosphate;6-Thioinosine-5-diphosphate M-H Unique InChIKey=MHJZYMCYLFGDRD-KQYNXXCUSA-N 442.9867 26.6 3 442.9911_143.7 279920.5286 269205.4801 178799.5261 162307.7566 172992.2145 163678.895 1037444.287 557362.5655 735839.2088 576384.5506 619702.3095 457566.2968 462163.9787 447563.1306 495675.0779 407404.7711 450273.7797 455167.5175 537483.7809 572280.4682 529051.1113 567685.1196 865802.8553 640485.8536 149371.7698 155683.5691 812239.0191 26738.48993 457481.265 421556.0911 426743.5517 426693.5177 394542.4094 442556.8812 373128.6446 433090.0896 585273.7479 509699.8871 485820.9767 630870.7748 663076.8428 584454.5387 554597.9938 477932.9775 262958.7509 282944.3437 153796.0178 165025.9238 309054.8214 255496.5864 112646.6806 97151.42769 242264.2225 222503.5517 631407.3044 676793.9861 582932.3613 556833.8978 523593.2797 780527.9964 809861.227 615153.1177 609100.9544 351633.5929 396139.2527 482072.8162 471075.5165 474437.1985 495220.5702 557067.0009 577866.8403 620427.0402 198786.9421 200966.0729 628912.448 678552.9067 567741.193 670682.7662 653767.8841 549878.8503 731462.7714 637651.6854 492720.0353 562319.0611 495678.8265 631559.7726 514986.9196 479382.051 373732.677 283595.0235 297188.825 276823.6761 82678.59177 57436.87451 73807.89666 85210.35851 230302.7106 887527.9951 445319.8649 406536.9744 340467.9123 398497.7545 501688.8936 518953.6286 349554.7964 442844.508 365156.6489 440764.3529 326022.0081 439597.3694 348413.6769 612186.0945 330676.148 309354.9038 315504.3276 468042.9377 354742.0796 257909.3454 300960.485 245366.3416 304714.2131 324941.2379 316794.4238 296725.3418 451967.9465 403006.3664 484175.1745 392797.3297 279115.0638 386126.4877 228453.3569 338780.2003 328504.262 337974.9679 998157.6196 514545.3691 784289.2662 826022.0317 658405.0565 510413.6818 108185.083 102926.7601 352055.6725 317062.0299 834112.2899 320926.7154 126821.1402 238264.7046 265951.9637 222718.8623 626026.479 561203.9051 520082.9116 518465.2411 457449.3398 413887.1646 432447.5873 339710.3791 372385.0077 389462.9448 795883.5333 549017.84 663724.0303 597204.4114 648095.9196 495464.3894 526833.0582 177520.4131 218445.0372 411667.1568 369856.5966 345402.6113 559938.8727 498147.0022 308593.6833 469175.6938 328357.3336 970432.7828 984228.8704 637171.5796 457637.0276 527898.0005 520524.8461 565510.3895 450544.5781 85693.53216 81580.52331 98768.42722 94844.75981 278589.0584 559070.2999 442.9911_143.7 - - - - - 442.9911 143.7 4 443.08_75.8 0 370175.9601 956696.9006 526583.1055 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 1225134.343 1308039.374 732636.3074 783293.2646 1000826.265 1335497.524 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 500615.4897 436789.948 608319.7011 592626.725 1244821.21 343421.9889 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 719342.0667 431412.1155 0 493437.9528 1043397.643 668425.7674 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346168.4032 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1100584.042 590628.915 647195.6929 0 443.08_75.8 C03115;C06585 Farnesyl triphosphate;cis-23-Dihydro-23-dihydroxy-4-chlorobiphenyl M-H2O-H;2M-H Multiple NA;NA 443.08 75.8 4;4 443.1043_45 0 819743.3358 0 263355.6923 0 0 0 0 172676.8318 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 591215.0172 0 0 0 0 0 0 0 0 0 827732.9008 884412.9375 349894.4849 583012.5726 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 373961.0209 518861.64 932684.4772 781481.4315 347147.3828 491014.4804 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312874.7272 0 898620.2124 479420.4779 393367.2861 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38178.33455 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 500531.0223 462040.7383 1017856.68 0 443.1043_45 C10980;C15696;C15712;C17214;C17215 Bifenthrin;Melithiazol A;Melithiazole E;Cystothiazole A;2-(3-Methylthio)propylmalic acid;2-(3-Methylthio)propylmalate;3-(3-Methylthio)propylmalic acid;3-(3-Methylthio)propylmalate M+Na-2H;M+Na-2H;M+Na-2H;2M-H;2M-H Multiple NA;NA;NA;NA;NA 443.1043 45 4;4;4;4;4 443.1108_181.1 0 0 0 0 40930.07268 0 0 35380.36425 0 55513.08713 416722.4807 153035.0842 49342.50196 38199.68538 130934.6706 0 43544.01594 37483.47157 37361.57292 0 264075.0242 209067.6688 0 0 57643.70465 57880.86154 69237.35648 219867.0822 0 0 430252.5186 44192.16573 65867.11989 53773.54133 65026.87302 0 66280.01004 29056.33856 158873.4126 39229.65776 41067.38652 132743.2291 0 0 0 0 0 0 0 0 0 0 494187.1794 0 154574.5613 197690.1319 0 55948.29368 93876.43278 0 0 0 0 0 58714.45071 83130.4201 111243.6925 0 0 0 155786.3506 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 53581.85754 0 48225.0262 0 0 0 0 0 0 2184.601459 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34213.17421 0 0 0 0 0 0 0 80395.35075 0 0 0 0 0 25632.30619 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 69041.22583 0 0 0 0 0 0 0 25687.19178 148557.4776 0 0 0 41084.71008 0 0 0 0 119994.6932 0 0 0 0 0 55405.56352 85432.00222 0 0 0 0 0 0 0 0 0 0 0 443.1108_181.1 C15696;C15712 Melithiazol A;Melithiazole E;Cystothiazole A M+Na-2H;M+Na-2H Multiple NA;NA 443.1108 181.1 4;4 443.151_177.1 0 1959696.397 1150260.859 1058639.955 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 83000.36159 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 423207.5734 607593.1417 1155193.219 1487292.913 1069837.788 1314372.998 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111022.8429 498691.1546 38191.85133 0 0 0 0 0 0 0 0 130932.8685 0 0 0 0 0 0 0 0 0 370845.3359 0 0 0 0 0 0 1065294.712 1111417.836 1284737.131 846133.8033 592439.8621 519887.6241 0 0 0 0 1519273.331 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116384.4126 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 930537.7042 1137096.844 840616.8613 814197.068 0 0 482992.3418 0 0 0 0 0 0 220861.8274 0 204114.8441 0 0 0 480709.6068 0 242944.0401 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312374.3182 0 0 0 0 0 824083.0986 697699.0023 1092316.332 140374.9885 443.151_177.1 C07815 Fluticasone M-H Unique NA 443.151 177.1 3 443.1525_42.4 1904530.017 1436193.031 924750.0139 832413.8261 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 665115.0504 767906.1503 1510357.339 1451990.347 1061876.121 1136665.744 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 863781.2355 779072.2743 1095600.808 1185062.225 767551.8421 656427.424 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 499478.9966 0 1686881.611 924045.6836 660771.784 629499.9644 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 561744.9123 645743.2341 970014.7935 2376594.187 443.1525_42.4 C07815 Fluticasone M-H Unique NA 443.1525 42.4 3 443.2385_204.4 0 0 0 0 0 66916.13864 231087.6649 492519.1006 1273542.991 889282.931 1042422.065 980695.7313 1270166.038 988947.3403 695887.6275 858576.0072 797411.7767 1077592.364 1648886.519 1247231 1678207.542 2178363.933 1147200.836 2544036.194 2092784.305 2338999.63 2472775.17 3191662.996 2237569.01 3013808.057 2685354.752 2265651.858 2098562.661 2468833.327 2834788.652 3700506.432 2527955.405 2867763.499 3236623.797 3664639.62 3706014.731 3636831.785 3368477.967 2467839.814 3401891.346 3447846.899 0 695968.7685 0 0 0 0 0 0 1313329.25 1422365.643 1755381.828 1743069.411 1743576.526 1703271.506 1488550.901 2425882.854 4625218.49 1991150.875 2169658.68 2208037.949 2186587.851 2288801.13 2720810.925 2431465.235 2926803.759 2737354.03 1826279.67 2067064.377 2179453.867 3073539.448 3179917.848 2359930.52 2716638.697 2690542.728 3125492.5 2773721.349 2860076.082 3086248.019 3064786 3241573.468 2990262.935 2660451.976 3104431.679 1550884.201 3006011.209 2906301.863 2808914.421 0 766432.4532 467961.0037 0 611115.9258 678914.6983 0 1079202.129 1246592.512 1019333.463 1255191.271 3177963.024 2845389.834 3239103.882 1539968.482 2485562.471 2163780.142 3100902.971 1828939.227 3119788.472 2076068.07 1432306.611 1439079.861 3273470.888 1698756.748 2310091.608 2116293.817 2681643.61 1739017.68 1090629.378 2329203.401 3179818.608 2133984.503 2122106.133 1711414.434 2660583.38 1797926.436 1216060.771 2786811.61 2495278.085 1466158.842 2358806.327 2223699.03 1864840.338 1410897.164 1354244.455 1314817.588 1136929.063 2145474.237 0 0 1063618.138 1068684.802 1030966.249 883992.3436 1334316.029 1228046.692 1265034.106 2537263.24 2203941.651 3327532.595 1474303.467 1373813.704 536892.4796 2586234.872 2164600.685 2699900.32 3180746.494 2089460.099 3002739.821 1269622.457 490069.2119 1483523.509 1291770.881 1425613.664 2726455.412 1637508.367 2649571.698 1707026.087 2379777.189 2687183.984 2942247.973 469274.1061 4080830.208 4728622.923 1064778.864 888257.7301 451370.9912 1812790.776 898284.5714 1636959.646 2715735.629 2679138.025 1745930.476 2749282.085 2265082.367 2035045.08 2024661.239 443.2385_204.4 - - - - - 443.2385 204.4 4 443.2445_300.3 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 845472.7075 1307194.19 0 377917.0912 509358.6266 883880.959 727126.4813 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1846282.086 0 0 1283915.267 3391240.845 2546247.978 425967.402 616598.9472 898127.6553 789386.8218 1561113.751 1503534.325 0 0 0 520660.198 0 437875.8629 409713.3039 0 408058.4918 768076.0275 696814.4038 0 895487.4932 984920.2301 1307464.6 1189374.94 0 0 1606461.362 1694907.327 874793.5426 1733521.742 2687804.186 1457249.36 1447235.16 1552179.294 1043404.479 2061421.275 1917570.481 2048616.702 1788228.845 2986052.913 5848167.853 2264359.652 3814422.804 1537797.059 1621270.41 1014708.981 1136459.35 1358737.466 7283137.57 1012333.695 67599.41447 0 1203316.074 856834.4795 1439953.41 746947.8671 0 225861.3718 444991.0605 541218.7352 294091.1094 0 1159754.032 1029341.635 0 252554.8977 696045.7054 1126678.727 1996710.104 1617040.358 800025.0895 0 933939.6984 871740.126 1069811.35 1235235.204 1512181.939 4029835.852 2093467.9 2081489.433 1626382.858 2026686.829 4050554.498 5810814.023 1758953.545 4095626.036 5824054.264 2535811.344 870540.0337 1011661.165 973702.2066 1405991.253 1379996.265 4045300.044 4861971.658 443.2445_300.3 C16923 Bufotalin;3beta1416beta-Trihydroxy-5beta-bufa-2022-dienolide 16-acetate M-H Unique NA 443.2445 300.3 3 443.2575_271.5 113584855.5 38185401.14 18315181.61 15692762.13 37771573.27 51646357.84 93182224.32 124562244.8 127238768.7 141842244.5 145527523 145726968.1 131042619.9 128961137.7 123325296.6 132400891.9 128783105.2 125755252.8 152664141 119540381.3 140502958.7 152305376.8 135780761.7 127291201.3 67684653.47 63539979.39 138199757.4 136249534.7 144168361.3 141374659.2 184050886.7 121807317.2 154137989 90946825.35 146895649.5 169092753.9 66390737.77 155291280.5 113322872.1 149753717.5 134766017.7 162030203 148601560.8 138133161.9 132555825.4 68679846.77 16400271.18 51947527.72 20245419.97 14086042.66 3565994.015 1310099.959 10414126.21 30861992.79 70548305.69 91562366.95 92498821.2 87244627.14 91825694.93 106063055.6 92168862.2 126699458.9 141662120.4 159472374.2 149455757.7 144209875.4 146203100.3 109114232.2 148661358.8 107161414 145947427.4 154403501.4 129489440.5 75041644.71 147802346.9 150970915 158981320.7 150736180.9 157110559.8 165708511.3 147679171.6 128838874.9 168179359.8 157547503.7 160625785.6 143570850.2 164108789.6 133052698.2 153372028.3 169926663.7 152970180.6 138800775.3 119800763.8 103979634.5 24478483.38 32661035.98 58247673.87 0 0 0 31311380.29 38522426.98 110729945.4 100961213.7 124275743.1 111102389.4 109710595.6 121523487.9 144334358.4 122237993 159936687.7 118267055 153165155.4 126168482.9 148294863.6 125054250.7 125520639.9 139792074.6 123636949.8 124017597.8 109715919.2 99124237.7 115493431.6 123576372.8 115260352.3 107421618.1 173233565.8 99161753.35 157610031.9 110056450.8 140006330.9 132267608.4 157361069.4 131212229.1 167605430.3 136510080.6 149476797.6 94640566.51 147752821.3 180260727.7 222474758.3 137925980.7 131347955.8 113578508.7 80983105.91 63763740.28 31146720.68 35382197.1 47808326.99 56012661.56 137024955.4 105521645.7 84725544.59 166046692.1 177977211.2 155889993.3 148905926.2 144231018.7 152786253.1 111978335.7 186162169.5 199024399.9 203224999.9 174393882.9 85680332.36 144688077.9 177860456.3 118644372 103524532.2 156621929.3 101394114.2 71335134.58 124471568.8 106381635.3 143685155.3 138225654.8 105748003.8 101717700.6 80186621.27 81228430.73 68484215.51 118821969.7 116393506.9 110466411.8 93028878.26 155098243 137470463 102027777 64445662.83 120295014.8 47650496.4 443.2575_271.5 C04590 3-(O-Geranylgeranyl)-sn-glycerol 1-phosphate M-H Unique NA 443.2575 271.5 3 443.2657_262 0 0 0 0 0 0 3254723.271 3638746.254 3420347.098 4724589.202 3167036.329 1314304.897 4271634.279 2497854.607 3091144.051 2295309.619 4333941.302 4398573.686 4327186.257 3923573.436 4278171.851 4552057.921 3199668.63 0 3612431.378 5058795.326 5566404.109 4286647.074 5243600.782 5596015.253 4415621.878 4214724.875 5900620.631 5821898.822 4726647.475 7118089.359 3435698.582 5024848.083 3049422.432 3911181.611 4010636.776 5088197.017 3374397.225 7476875.028 5402452.629 5176544.698 6836888.22 3558935.593 0 0 0 0 0 0 1145606.346 0 3637725.966 3848192.137 4773210.606 3123912.293 3339865.387 3253627.513 4263871.292 2959685.576 3815295.32 4787960.64 5230438.683 1723271.787 4275511.218 6353877.938 4090880.806 5034739.024 3684989.691 4078489.373 4638693.191 5512525.173 3826470.81 4656646.568 5356627.276 5197135.105 4412453.147 8416092.647 6599045.327 4651978.369 5068896.017 5591075.154 3940570.655 4754193.495 5299705.388 6446604.891 5162946.023 6111794.205 5172051.721 3968941.726 3600260.255 3788788.71 1365684.714 0 1220382.57 0 194419.7467 0 0 3559754.112 4265143.572 3712179.489 4462624.705 4428617.667 5820530.066 4787603.279 5767828.379 5502600.932 4784775.231 3230127.687 4922375.031 5686140.043 4316681.995 7131441.918 2872122.134 4752493.023 3229324.707 3055952.598 4584972.777 5790840.312 5337013.231 4735143.006 5718452.887 5709635.726 6821337.325 4811698.516 9223085.843 4720605.106 7297000.208 4942328.838 4900147.084 4247945.205 6675423.107 4181098.683 4809475.231 5132714.882 2806909.146 4075788.137 2773599.699 4575639.085 0 1024162.352 654363.6137 607043.6242 764904.6047 895561.1107 2078931.545 0 4074808.999 3796704.904 4804018.522 5078981.93 6544534.39 5789366.345 4847296.392 4833850.733 6881322.939 4329821.866 5785832.731 4383796.646 4574208.457 6058252.373 4841099.974 5113026.174 5420476.077 4757367.568 5176611.206 5072650.421 4893555.162 4470330.159 3548921.273 6059750.478 4795479.369 2974958.578 4542864.558 6103420.039 5962861.365 7438617.294 5214770.424 6110473.435 5215624.191 5456574.721 4950353.523 1441832.558 2717401.203 2995348.844 1435220.741 443.2657_262 C11763;C16572;C18952 Miotine;3-Hydroxymonoethylglycinexylidide;Mexacarbate;Zectran 2M-H;2M-H;2M-H Multiple NA;InChIKey=YITCMQBVWIHTTA-UHFFFAOYSA-N;NA 443.2657 262 4;4;4 443.299_220.4 0 0 0 0 1194287.723 1366550.803 1334270.312 1588347.307 1286564.165 1372604.6 1609653.473 1279284.698 1439023.662 1697281.983 1442696.93 1315362.233 1469912.392 1575358.024 1292299.024 1641508.233 1231130.943 1470338.124 1576965.961 1703429.332 1708885.263 1780970.098 1321584.136 1360555.151 1754406.331 1505600.465 1405701.725 1516420.79 1657062.557 1415809.618 1588271.315 1838799.681 1753963.904 1692559.929 1077986.361 636133.4123 275158 715242.9672 513137.2082 189656.1348 731104.4289 568736.8085 0 0 0 614417.8464 1099910.986 0 791737.7069 900224.6941 789650.6787 1176366.602 1035682.389 1035136.341 1725477.642 1444189.643 1174172.404 1407651.352 1173697.161 1453355.866 1452103.688 784963.0905 1596653.53 1591639.621 1423278.185 1027562.085 1586184.14 974483.4176 1192581.043 1093074.415 2061984.634 934693.4652 985091.147 1816376.024 903632.2049 1181776.29 1343239.585 982353.7864 1569651.267 995512.0502 989845.5001 992509.554 1444091.131 2441942.68 1002545.837 1498694.808 1068111.656 1829182.57 1001731.19 1107840.039 351105.1879 0 512416.4818 603326.7472 0 0 718388.3343 772504.6852 805230.5201 0 1116131.479 1838952.978 984659.3982 1094127.817 910867.4553 1115575.243 988079.0968 1065129.069 1047224.949 1003509.789 2007454.335 0 1045073.591 1110338.037 1986637.091 1205366.801 1242486.699 1838926.879 1893563.579 0 1019397.94 1095679.26 1302965.777 1084882.233 1002463.653 1668294.101 0 2030144.728 2190791.362 0 994845.4531 1571345.063 1232064.484 0 1125479.284 1180461.253 1079898.949 1160363.364 0 0 0 732123.2452 724110.183 713790.9529 1071343.646 1363855.104 797903.6108 0 0 1288383.507 1036301.993 0 0 1275481.099 0 1312606.161 0 2502493.127 1834456.057 1221820.774 1150352.748 0 1217894.14 1963257.212 1588787.36 0 730887.6337 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 938117.7325 0 0 0 512567.1162 443.299_220.4 - - - - - 443.299 220.4 4 443.3179_276.4 12356230.54 9194219.852 5877801.355 5601095.4 6220361.884 7012537.541 9588645.933 8892836.168 9397561.321 9758525.925 8684725.977 8933227.357 8675979.107 7686716.318 9423301.459 8412617.354 8761893.007 8875223.367 9105172.461 10034110.82 8915412.611 8297777.496 9734406.268 9656697.673 5160212.743 4976890.561 8882194.874 7874820.215 8346202.601 8446260.055 9594558.192 9738990.604 9574371.026 9470004.935 8703123.38 6406506.735 8519099.833 9751116.46 9460473.463 9272003.605 8348378.694 8148314.009 7463844.444 6747797.993 3989146.402 3593153.927 4621932.692 4662053.099 5496799.2 9116145.716 5067800.912 7306119.09 5176676.781 5678984.032 9067826.757 9505088.458 8416281.875 8652843.172 8684978.362 7487709.991 8120236.065 6864980.527 7348424.548 10126022.33 9997475.452 10227141.42 9149819.015 10192663.74 9664485.825 9802370.733 9747503.602 9001358.932 4680437.042 5325275.457 9211620.542 10280167.44 8364037.818 9781654.843 8445179.497 7307994.509 8413585.43 8908443.657 7331626.623 9264483.512 8472878.019 9588974.479 8939241.155 8979059.415 8506759.887 8645875.486 8613006.568 9014958.692 4255208.458 3883775.628 3701998.239 5194966.277 11440308.22 13852799.37 8638240.547 8928725.444 6057292.012 6263093.543 11420041.59 11378098.95 11244511.54 10096727.9 9545871.89 9697099.728 7419761.847 8450471.29 7965365.427 7557442.938 7689314.509 7524458.332 7441674.905 8620351.23 9654927.744 7788029.034 7841454.605 8715907.647 4346673.7 4544646.813 8675094.623 8371182.282 8467418.179 7928953.939 8174551.331 7430710.32 8162818.474 8233789.165 8460384.087 8347195.473 8278594.048 8243290.229 8103600.181 7846419.746 8097133.808 8115646.038 8463227.481 8131143.461 3442405.474 3191511.771 4963036.791 6424376.793 8077594.815 9101014.799 7739493.706 7973010.983 7938787.507 8051082.946 11617947.42 10645055.28 9354116.32 10204253.63 9910269.032 9233818.77 8988939.709 9566356.354 9013131.193 10053815.14 8900775.416 8573918.132 8923827.881 9758425.333 9236401.746 9508107.618 9382684.636 6360895.333 6759401.596 5628108.501 5679664.213 5162305.393 0 6057772.86 5564386.8 0 0 4159536.448 0 5657898.355 6032600.301 6309747.638 4979720.194 5218304.784 6139830.203 0 4315627.728 5857446.816 5781343.51 5747411.221 6281835.491 443.3179_276.4 - - - - - 443.3179 276.4 4 443.7091_32 1915131.951 198362.0839 2084012.013 3812080.07 2573844.628 1367081.829 1399601.606 1709301.338 3415668.108 1082376.832 1072631.362 1404538.646 1334883.577 1382201.394 1432767.43 1384841.712 1323483.072 1582685.433 1613071.702 1164394.801 1245790.701 2260107.036 1238310.346 1941805.427 2080794.041 2477100.008 1382783.681 1297278.804 1334751.697 2440751.907 1281282.402 1403876.523 1094626.653 1959955.5 1350366.628 2328186.361 1263241.048 1577985.449 1554707.602 1123924.371 1234868.941 1778999.731 2626143.9 2504312.447 3193391.775 2954674.083 217716.5119 4549670.944 2732814.916 0 0 6543798.845 1839106.381 1849961.222 1335545.039 2825244.046 1646544.977 2096393.557 2305402.966 1942487.909 1789494.824 1720777.78 493995.5701 1204274.537 1798755.625 1388781.046 1984785.503 1623355.674 2150952.136 1740672.995 2047082.636 2556916.935 1764513.488 904283.6849 2290297.724 1708317.681 2141058.093 2174072.45 1294419.138 1483745.347 2362124.324 2119672.602 1684743.049 1176305.357 2458003.992 1342380.005 3014634.757 1790861.705 1933011.727 2363050.909 1842823.377 1884501.752 1080325.291 559765.1533 5894270.086 0 0 0 5890927.858 8733827.596 1355675.962 1487611.113 1294507.83 1902640.93 986240.0547 1327965.761 1445690.708 1921528.92 2305075.127 674389.8174 1293173.219 1824931.354 676719.0422 2008867.999 2053470.92 2173899.733 1996449.227 1947552.427 1572889.662 1369035.77 1622085.772 1189885.678 1939926.653 1478460.588 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0 0 0 0 0 0 0 0 0 323085.4252 0 507155.2253 0 357248.8824 0 0 0 372757.1647 149270.8583 0 0 0 0 0 0 0 313647.2657 0 486562.1447 0 0 486486.583 785952.1886 448799.432 0 0 451007.8485 297479.5817 371904.8288 0 381456.3308 488666.7898 352324.2749 390287.9817 347483.6248 0 0 0 0 444.9049_201.7 - - - - - 444.9049 201.7 4 444.9541_34.2 0 8070730.671 6607194.487 7066561.395 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 5524183.127 6243177.733 8684730.682 7946933.476 6926358.135 7318330.266 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 0 0 0 4638380.076 6196686.478 7350658.067 8207073.968 7853230.199 7117839.085 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 0 0 0 0 0 0 0 0 0 0 0 0 0 4276192.034 5367206.362 6581836.931 7919061.488 6962430.766 7182757.34 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 3789916.396 6173267.774 7901718.553 0 444.9541_34.2 - - - - - 444.9541 34.2 4 444.9702_97.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 35514.60822 0 0 100250.1241 0 0 0 0 0 0 0 0 0 187226.0787 0 0 0 38114.22445 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194431.0253 0 185133.4546 0 0 0 281097.7393 181405.3306 320822.7257 0 93242.38483 0 0 180903.4634 0 0 0 0 0 0 0 189657.8016 118757.3978 0 136901.4071 0 200597.4105 0 0 0 0 0 81775.54102 157435.4562 0 0 0 0 0 0 0 0 0 0 106352.6565 0 0 12851.18336 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357981.3629 0 118368.5658 109698.6968 0 71122.36957 0 0 0 0 0 54745.20024 0 0 161825.4631 0 152043.6224 0 200316.0637 255489.3895 0 0 0 0 0 0 0 0 163564.2368 75103.49594 97179.09629 110123.3476 119628.7736 101240.5036 0 89751.65585 0 0 0 146695.8057 163568.1953 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151054.3194 0 0 0 109197.0617 0 0 0 0 0 0 0 0 444.9702_97.4 - - - - - 444.9702 97.4 4 445.0849_70.1 0 1232838.177 491388.5008 890760.524 0 0 94790.16979 0 150368.0035 0 0 0 0 0 120408.7075 482302.0152 71567.64263 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 901617.7142 618743.8814 564045.7357 211685.7115 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 462791.8188 0 0 460631.521 0 0 0 0 0 801227.7022 721942.3015 661117.41 828616.3657 1225114.917 0 0 429466.9216 0 0 0 0 0 0 0 0 0 306678.8035 0 0 0 0 0 229729.8822 0 0 0 0 0 0 0 0 0 306154.6355 0 0 0 0 0 0 0 0 0 0 0 0 0 742021.7036 1139306.857 547827.5668 853923.0403 1213320.917 1138801.531 0 0 0 0 76996.32632 0 0 246768.8043 0 0 0 362557.0631 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236079.5702 0 242265.5161 0 0 442248.5316 0 0 0 167149.4343 222222.6641 0 0 304763.6385 561842.2294 700965.4808 0 445.0849_70.1 C09795 Paederoside M-H Unique NA 445.0849 70.1 3 445.1107_41 0 0 0 0 0 0 323172.53 277087.2245 0 0 0 204767.4021 537561.4978 722305.6239 194000.104 439205.0198 249631.5217 156748.836 42853.70467 411767.648 352926.6019 58306.75026 316548.4193 420237.7108 0 0 285998.3656 0 98157.62081 760245.3444 883515.3725 154794.4096 132130.6609 228475.6407 475590.9506 544196.9473 362837.0667 1130995.98 651126.1039 505805.3767 86079.93871 165745.0178 41827.73477 197638.1491 0 0 0 0 0 0 0 0 0 0 285467.5365 0 0 340411.0322 308165.0819 187337.317 138170.5528 206153.442 0 0 250212.0247 449267.2681 358025.4644 1032620.834 183255.746 144826.0519 868419.2223 251007.2975 0 0 260228.8292 992289.9072 254638.8258 231889.1701 272149.235 73231.57049 334609.8246 290718.2314 350572.5214 899837.3309 265097.1852 216095.4367 67677.68896 0 373841.1078 102574.1535 315735.6677 190243.645 0 0 0 0 0 0 0 0 0 0 0 244251.5573 213930.8487 0 340418.9415 507770.2814 532593.9661 0 538719.1233 127360.8526 209269.5975 241681.1102 277512.5665 146043.0488 93916.76939 379318.1914 467247.3818 308427.3736 0 0 260823.7362 332976.0356 248371.6835 0 244476.9003 0 425464.6474 350792.9531 1258243.947 290864.0699 382717.0004 470260.1434 0 238837.5617 283426.1045 287832.2323 300546.5448 181138.0919 0 0 0 0 0 0 0 0 0 0 105654.5208 113740.6725 0 100635.1069 175510.3983 155193.7847 125867.8011 801407.4747 489283.5037 106342.6558 179108.3338 216302.8233 76477.40168 517300.7068 877890.8902 154135.9103 472766.0026 0 0 403664.4579 333051.6642 614426.5586 159255.7511 253168.261 110210.8724 320142.7547 181116.2285 1546535.005 513060.9748 381223.0539 0 594069.7419 112239.1108 351289.9873 0 0 0 0 0 0 0 445.1107_41 C05376;C10381;C10384;C10538;C16195;C17835;C18359 Biochanin A-beta-D-glucoside;Biochanin A 7-O-beta-D-glucoside;Sissotrin;Obtusifolin 2-glucoside;Physcion 8-glucoside;Physcion 8-O-beta-D-monoglucoside;Trifolirhizin;(-)-Maackiain 3-O-glucoside;Glycitin;Glycitein 7-O-glucoside;Swertisin;Dihydrogranaticin M-H;M-H;M-H;M-H;M-H;M-H;M-H Multiple NA;InChIKey=JMDQOFZFOJHOMU-UHFFFAOYNA-N;NA;InChIKey=VGSYCWGXBYZLLE-UHFFFAOYNA-N;NA;NA;NA 445.1107 41 3;3;3;3;3;3;3 445.136_266.9 0 0 478944.407 181861.6177 0 0 591827.2574 0 0 0 0 438336.2861 0 0 37663.4471 0 0 0 0 219235.3982 0 0 0 511096.2818 249943.9055 183988.5321 0 0 0 26703.52241 265030.4341 0 0 145655.269 0 0 76522.03156 0 0 0 0 0 0 0 0 0 660920.4396 0 1433713.377 0 0 0 0 0 0 0 0 0 0 429898.6291 0 0 0 733408.4282 0 0 432267.1321 1216088.079 165550.5155 256256.1462 218972.3091 205043.2821 339233.5992 611306.9376 0 340487.1796 0 0 171943.2959 127782.1755 0 210976.1662 0 301689.4249 0 260020.9475 0 300812.0785 273611.3884 218516.3498 197870.4742 162562.2967 144541.0782 191694.9696 437929.4672 863483.9158 1490919.565 0 0 0 0 0 0 221613.0556 321116.4108 402287.216 255351.8577 677721.2015 161893.6351 283543.3541 0 0 460643.053 0 0 254756.4438 51717.6671 0 0 0 209347.3974 454945.4101 340754.5194 607438.6241 455026.513 0 247244.2063 213388.0357 428406.3027 89623.04778 0 431427.5502 612757.7868 549603.0324 542434.3282 155635.5251 784606.2384 157782.1142 388179.2694 358558.2522 0 0 0 868599.4901 1531121.084 0 0 0 0 0 0 0 178335.0399 0 0 0 0 0 278447.9163 0 0 0 0 0 0 0 0 498588.1447 547656.5574 0 0 0 0 0 0 408762.7997 0 0 1354020.305 0 0 0 0 0 0 0 0 140223.6902 0 788276.5002 0 445.136_266.9 - - - - - 445.136 266.9 4 445.169_75.6 0 770873.8075 2103913.535 1091777.464 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 2281747.767 2100842.173 901118.2855 589389.567 2024128.759 2147940.627 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 2415110.668 2484905.408 459994.0365 895660.1497 2505286.886 2521319.248 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 2086015.97 2175810.259 933826.7544 683336.419 2350188.204 2189360.538 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 2786511.76 2225782.779 847908.6692 0 445.169_75.6 - - - - - 445.169 75.6 4 445.1838_169 0 564107.7987 0 0 150267.8839 181554.9889 0 276693.2399 60076.82444 470621.778 313964.5018 527389.668 135391.5828 386626.8155 189418.1099 207890.075 348051.2105 326765.938 367909.1181 263188.5547 166401.8109 223512.2934 155013.1015 579416.3892 215195.7046 218249.4496 128544.7158 469611.753 245262.5574 383491.1597 297482.6876 592931.3522 77501.85802 316190.1073 280035.3856 249480.1826 69900.97605 102016.6878 0 0 222970.6858 0 288697.0585 330471.2317 0 178393.6387 0 0 411984.5786 263218.6991 0 0 242012.6458 212131.0155 320439.55 616743.5753 338860.966 434368.6219 631323.7886 345360.0181 301856.9099 410609.5932 382765.1778 199455.1638 152932.8217 288105.5136 324076.8747 182112.8143 319400.5938 419494.5268 282878.6447 87343.97165 212057.6429 243241.0011 306844.6819 270084.4185 0 0 0 139620.8784 0 164333.164 187168.6761 0 0 0 190002.6197 299824.7821 0 386359.4572 0 102499.0348 270563.3949 161537.1785 0 0 579121.4284 113933.3919 0 0 379523.2619 364789.0031 0 0 210666.2881 363360.5097 290046.2659 231707.8405 0 67857.20576 0 0 0 362504.4716 0 218762.0637 0 380646.4262 0 0 389378.4265 296960.3974 0 0 0 477109.5514 0 255430.0588 236055.4739 0 0 194958.7378 0 0 0 0 711107.1183 0 0 330516.6218 380915.6095 276681.7269 0 0 0 284431.9326 0 0 371534.4635 243171.2972 0 228874.887 307161.7383 304802.2104 477687.9039 275614.8064 0 364179.5646 0 0 288003.7747 368876.197 317353.2064 0 310184.567 208092.6684 233782.1916 256016.33 194327.9115 262072.1142 0 0 0 0 0 0 0 0 0 0 0 0 0 421691.2498 218176.54 0 226595.1071 0 0 0 0 445.1838_169 C10894;C11133 Yangambin;Lirioresinol-B dimethyl ether;Estrone glucuronide;Estrone 3-glucuronide;Estrone beta-D-glucuronide M-H;M-H Multiple NA;InChIKey=FJAZVHYPASAQKM-JBAURARKSA-N 445.1838 169 3;3 445.1974_179.4 794397.9992 485441.5553 0 0 0 0 644232.8525 810935.5941 761572.6485 713013.2486 1019088.024 929078.5732 1266098.924 693640.7618 518074.7223 886901.4876 549634.1984 848873.0331 1314738.824 658057.7553 1160570.815 503313.9208 866968.4044 1222119.3 0 0 845422.0653 1525110.069 789465.7659 1347898.139 1246273.174 1269018.667 1122179.025 1460653.808 1650092.615 1385806.932 590107.3755 1259179.583 844063.3623 906015.0701 275860.4387 328850.9436 34955.72427 76718.16432 0 0 0 0 330934.5058 723956.3471 0 492023.752 377836.9832 394289.935 1591714.492 698410.0121 565199.0761 487726.0989 505361.6976 540456.4797 577452.1408 508516.5999 499179.0614 541904.2688 505198.581 540838.1931 594431.2214 636790.1958 611549.3147 477715.9385 976164.2235 498956.5164 357587.8836 347310.503 508338.5224 990500.1928 483083.5114 732648.0688 592318.3948 551089.5998 695096.1491 621647.371 3668650.311 2416627.845 486358.1018 599663.2102 498423.3228 561486.2529 573759.889 660051.4448 531038.5258 561110.1498 355379.265 346822.7118 0 579014.4232 617757.9248 695177.5175 457385.54 0 0 0 706900.7496 822986.1654 1465619.014 926294.2674 1914286.508 761739.7844 430286.5456 684456.6597 571770.2212 327967.1124 329781.2294 761827.0015 609172.6769 808016.586 419810.5189 453716.1895 629031.401 462973.045 0 0 822751.925 711258.4927 736663.6052 704472.3747 1014731.221 584812.9243 2509458.271 417143.5427 719292.439 2309015.173 705515.2427 583886.5535 468452.1515 750911.7741 1068680.018 439986.9627 888436.4135 572019.413 0 0 374300.6052 0 995322.288 785040.3876 587498.1831 681250.7975 76435.94365 74226.73645 907957.126 429486.2404 490015.066 3224517.994 0 396668.6647 460764.6448 502083.1069 944472.5349 408283.0291 776087.674 572473.2318 517538.3112 970772.2098 676948.2679 928309.6939 543930.4473 58802.35254 72109.99048 338225.1483 467921.7611 737827.2133 686630.8088 445313.7553 875232.6279 1032430.912 424092.6682 661361.7686 993000.508 929489.4993 661533.7465 647467.31 501848.8718 702458.9401 1159431.971 0 412915.3372 540632.0467 649072.4371 1149633.545 1571095.297 445.1974_179.4 C02808;C17960;C17961 Acetylblasticidin S;Rhizocticin C;Rhizocticin D M-H2O-H;M-H2O-H;M-H2O-H Multiple NA;NA;NA 445.1974 179.4 4;4;4 445.2416_300.1 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 68506.09973 0 0 0 0 0 0 0 0 0 0 0 0 114662.6884 0 295195.7869 124309.6713 0 125864.8092 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278559.0816 0 0 0 0 0 0 0 0 0 0 0 2265249.524 0 0 0 424385.5568 0 0 0 149123.2353 2326879.998 0 0 125642.0454 117027.7535 0 236229.6816 0 22722.33141 1508222.024 0 134090.4981 1300969.813 0 0 0 0 0 988363.6034 0 0 0 0 119953.4159 1491350.871 1263883.492 867148.1347 97183.79441 814770.1267 0 0 109970.2478 188845.7357 152421.8267 0 149426.7908 161292.0891 0 109454.2984 696638.3914 157981.3995 178434.803 0 134932.3552 236135.0026 385652.1505 187695.2318 288679.8098 1819963.475 184176.0432 125498.2912 49108.04221 86860.02104 276505.5229 448984.5403 0 0 0 127648.0602 19154.76093 0 0 0 0 0 0 0 0 0 0 0 0 77214.54476 280107.3716 158273.6494 1500800.699 75901.47924 155875.187 289785.1788 202240.1659 155431.9517 168017.7654 366364.2794 190059.5166 290068.0628 255091.0531 677235.5668 876698.237 472826.9662 239306.5331 442393.496 702968.4239 294041.2962 0 224370.9171 326979.1212 0 185718.6854 466284.3298 489784.3703 445.2416_300.1 - - - - - 445.2416 300.1 4 445.2539_289.3 2939614.25 0 0 644731.0354 621931.0423 826816.5978 1396507.158 2487694.961 2214887.522 2496406.082 2064831.843 2455695.518 2498073.919 2420391.098 2209784.249 2382276.425 2207939.908 3673654.771 4980025.23 2099364.249 2775501.163 2826989.738 2805881.371 2311253.695 3367824.677 4418050.716 3172866.843 2916630.846 2833633.97 4580484.711 2556717.821 3129576.759 2809379.224 2950211.664 2905568.893 3377614.265 3162501.186 2965301.493 3139923.486 2870636.411 3537117.778 4178359.046 4044379.573 2453060.745 5266194.803 4648907.969 3593737.765 1741695.129 231251.5457 0 0 348124.1297 214838.153 155945.1643 718985.9367 1727286.51 1540754.441 1493480.998 3006277.996 2718979.661 3730209.526 2073453.518 2754676.466 2597813.842 2771869.247 2728624.295 3253624.329 2996550.76 3159776.154 3014275.261 3234523.504 2610779.675 2408833.783 3074927.899 2972364.797 3504119.864 3332477.048 3217541.337 3014928.917 4615621.462 4333105.753 3435039.793 3997135.125 3457293.039 3615070.709 3774772.158 4518834.699 2812863.235 3677194.787 3705003.746 3204674.196 4125866.969 6632074.571 3355730.802 3253475.933 2095759.329 747501.8304 845889.6659 585068.6715 242173.928 332508.7132 287089.3221 603710.4305 1636070.104 2650993.932 2043155.621 2651063.065 2842734.155 3772227.971 3092171.172 3106236.816 3200971.819 3588460.825 3756947.772 3207439.316 3212414.057 3017656.542 2711731.434 2341319.788 3271967.11 4603620.763 2448231.561 4072081.977 3518335.821 3216488.684 3500688.397 2675519.467 3952859.63 3978692.267 3026008.454 3087891.657 2984982.59 2398833.715 3121838.982 3190247.107 3156040.535 3712174.545 5271215.621 4129608.17 3101963.155 3861996.317 5405943.405 4383467.147 3976832.384 2805977.214 1330983.53 1280175.548 229052.7608 520816.3558 779045.5142 1270972.822 2254760.171 2470783.68 3099443.592 2969019.247 3273967.591 2927547.642 2545451.779 4321773.373 4408935.209 5118783.555 4608029.284 3538510.59 4013066.098 3838258.057 3435844.817 2394255.062 4827181.074 3829554.386 3311953.439 3006768.638 4071496.216 2815656.819 2334760.447 2119215.727 2922250.42 2755820.003 1745248.107 3992725.81 2363797.649 4418048.934 2035358.119 3085167.175 3553452.023 3098423.449 3866470.451 2911304.374 2682498.68 2339052.213 1112880.375 1812946.455 445.2539_289.3 C14486 Norethindrone enanthate;Norethisterone enanthate;17alpha-Ethynyl-17beta-heptanoyloxy-4-estren-3-one M+Cl Unique NA 445.2539 289.3 4 445.2621_290.3 0 0 0 0 0 517075.2646 754459.2094 420690.9087 591267.4054 816749.6622 760546.7519 1244957.336 728965.4274 530702.0286 613886.5558 1147900.384 694758.1042 607595.4514 1178042.907 1136955.586 710072.3027 741486.221 721456.9135 1413631.94 1287784.592 930505.1334 566091.1008 853513.6443 788869.5992 961839.8062 621007.7572 933148.4671 890410.858 1273687.803 990457.3479 718680.8435 775625.6902 1045994.596 1024865.757 898590.9777 941282.5254 1106206.339 1133502.957 692768.0508 1440683.888 1330815.41 1632148.763 0 0 0 0 0 0 0 121761.9978 189487.977 455147.6919 456724.1167 640239.2112 801552.1299 613708.7784 834360.2838 835891.744 729555.182 1241841.939 676699.488 967088.7211 1074314.583 1237035.059 1039023.718 1156079.835 922666.3835 1043603.443 913343.7278 1009108.285 1019388.187 1132196.317 1246152.543 1306627.901 1351851.94 1218280.5 579536.3659 774473.1292 1323387.365 719502.1017 1173959.749 1411317.094 1232720.125 970259.5565 1357419.221 867281.0157 1530229.749 981604.2859 1048446.295 576091.7462 881912.8222 0 0 0 0 0 0 289194.6639 625327.0866 976993.1588 443183.0255 535603.9267 1422612.584 1059149.764 1012899.437 1373031.803 864601.6464 1251423.426 1198226.85 1283274.083 1230909.604 781187.0008 741219.4892 1125332.598 761797.7051 1063665.003 833918.3467 1264628.269 941715.1623 1100005.791 1224803.723 1147678.392 1263439.053 721512.9512 1130620.561 1228296.342 918554.4048 1094815.6 1113853.979 984803.9957 1056854.041 1036750.211 1030239.064 836036.5448 1070926.426 1346651.951 1395859.367 834203.0968 530086.4505 1617955.58 0 405846.0568 0 194862.604 224210.7325 392109.1496 880713.7405 737950.0059 1068910.491 1125007.188 841276.1698 1209525.917 968072.6962 1047693.729 1122543.888 1339353.788 1399643.581 711016.5129 819726.1311 978808.0468 926727.4839 738016.6613 1077322.636 920937.0189 707382.025 660945.3443 1247948.615 838790.7499 718416.7349 1032213.459 1105267.757 1318756.096 668432.5723 1732172.826 612626.0915 619510.7666 958266.6869 1071851.586 852848.5468 1192283.998 1531966.9 1683642.695 0 681411.7907 0 0 445.2621_290.3 C05201;C05306;C15969;C16275 (RS)-Tetrahydrobenzylisoquinoline;(RS)-1-Benzyl-1234-tetrahydroisoquinoline;Chlorophyll a;Zeaxanthin diglucoside;Zeaxanthin-beta-D-diglucoside;(2S2S)-Oscillol 22-di(alpha-L-fucoside) 2M-H;M-2H;M-2H;M-2H Multiple InChIKey=YRYCIFUZSUMAAY-UHFFFAOYSA-N;InChIKey=ATNHDLDRLWWWCB-NOEFFRSSSA-M;NA;NA 445.2621 290.3 4;4;4;4 445.2931_93.5 394949.1232 545907.3834 282861.4979 417882.0503 323915.903 419178.281 111272.54 0 526006.7899 60399.3822 79827.80926 334840.0432 476584.9316 142649.6195 70256.13657 83357.64371 133495.8253 114656.4928 299898.3292 109850.4725 97748.14316 191528.0408 200074.9229 462735.9203 349995.8644 319910.2828 399795.5116 148349.0257 88418.53932 93088.28284 390964.3831 166593.6957 209930.5637 490600.7046 353759.5549 564115.583 260462.6814 111520.5945 154914.5345 271789.9449 239415.9147 201444.3728 112469.3819 293980.6574 290404.6086 281748.0369 227776.5647 0 434613.0591 636157.316 254032.3535 539122.9714 415348.3046 409428.4174 16539.11344 102733.9219 237494.3642 269887.7295 156592.0053 338039.6747 257753.0348 191166.5102 177016.6906 130196.6519 63269.06477 52779.38002 143212.6891 409227.7349 271004.6663 177663.9036 287452.0799 0 477079.3889 378885.1389 154023.661 314466.0821 199528.766 399841.5594 96159.74156 55443.67108 540173.7465 216406.1087 91029.40047 180353.0968 480096.4611 153862.0408 312427.5198 309606.2472 129932.9816 128833.3786 66159.91701 123127.8456 387702.4702 363791.4772 511422.2056 315728.2817 316197.5173 302590.2114 292460.2101 282916.1136 320528.3261 266324.5076 194045.4116 558203.0547 420808.0857 117382.4717 221494.8844 119706.3352 0 890942.2558 141870.8107 129238.2958 0 124765.2679 250052.3834 87154.18434 0 72179.03783 264796.8087 174527.3858 252546.7124 245035.2203 159594.009 299522.96 448307.5128 0 173880.0964 498509.906 792813.3541 278243.5507 126205.194 276975.2191 405316.6035 203489.5994 173356.705 85500.75296 0 213227.3041 265802.6684 109143.9609 224284.1414 248777.5605 119430.7397 0 217460.7207 688796.5377 334604.7844 0 296295.4366 250762.9789 140614.164 0 399232.6967 52041.41338 0 88752.45778 0 246286.6564 598206.8214 0 0 83843.6483 236847.8762 198904.1615 0 340326.983 0 356639.3345 256693.5801 50633.97373 142574.3863 759178.6311 207749.5101 83492.45899 350007.1801 224598.9625 0 203447.3379 604593.4322 115658.0572 85917.35722 117897.0439 128165.9266 192367.3358 188596.8996 200976.2197 192659.9247 392782.9461 246623.8147 294929.4712 438516.7909 445.2931_93.5 C16497 3-Dehydro-2-deoxyecdysone M-H Unique NA 445.2931 93.5 3 445.3093_230.1 0 42634.71725 0 0 7556.055962 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5554.112632 0 0 0 0 26335.90307 25531.68374 0 0 10860.37878 0 0 0 0 0 5358.290573 14086.55883 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4096.697317 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6983.362404 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8563.818134 0 19875.55758 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4568.83364 0 0 0 0 56367.85425 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 55098.32648 0 445.3093_230.1 C10868;C14153;C14287 Tigloidine;alpha-Tocotrienol;44-Methylenebis(26-di-tert-butylphenol) 2M-H;M+Na-2H;M+Na-2H Multiple InChIKey=UVHGSMZRSVGWDJ-RUDMXATFNA-N;InChIKey=RZFHLOLGZPDCHJ-XZXLULOTSA-N;NA 445.3093 230.1 4;4;4 445.3142_227.2 1745682.167 1023355.612 587210.6001 746265.033 786562.6278 798533.5667 2356385.995 2391419.065 2288658.994 2269738.619 2269664.039 2207797.191 2431781.601 2208007.235 2874829.88 2385486.36 2511539.155 2366795.055 2612216.298 2883832.057 2274069.872 2227753.83 2758401.021 2646628.118 834437.7584 949836.4425 2671436.044 2586290.933 2347768.897 2508005.965 2811035.354 2765039.45 2889668.619 2775673.52 2854774.055 1932229.425 2857130.445 2919784.193 3261874.51 2830734.766 2028367.048 2293030.327 2109526.919 1806228.888 809346.7314 1133177.752 1304787.084 509092.0427 1768858.706 913113.1625 950669.1138 898789.5531 1377914.999 1097570.911 2983271.206 2939393.967 2770062.906 2491505.806 2503074.241 2712830.244 2370353.409 2332165.105 2448561.934 2722489.638 2091973.398 2334354.193 2717985.665 3050419.724 2192438.965 2309249.127 2428816.334 2103998.595 1041694.307 825971.5696 2231835.443 2653369.93 2246086.794 2946023.382 2402421.851 2142551.935 2647424.91 2611707.987 2001447.647 2663142.392 2197094.569 2323957.989 2338960.376 2499478.176 2287408.037 2073619.05 2615217.567 2615680.32 821809.0444 819745.7528 353031.5058 463530.8629 930615.7611 1245603.624 1149151.147 547359.753 879571.3926 804197.3538 2355014.527 2558654.032 2680511.574 2596778.271 2468065.878 3228497.877 2471941.22 2645894.202 2120158.33 1957332.941 1939807.329 2227402.413 2247653.166 2556102.432 2575749.755 1867806.237 2124468.712 2309186.753 854528.8608 818319.5112 2643175.4 2582872.445 2395759.703 2157907.356 2562387.135 2303986.481 2812170.987 2672638.857 2456217.973 2375203.075 2505081.121 2601428.206 2396728.439 2585650.282 2529910.887 2485567.717 2755390.745 2861337.633 786073.0665 681523.2202 610732.5531 493288.4081 1293461.98 1786734.656 670535.6568 616845.3897 1209581.246 1214479.067 2592469.657 2395282.212 2033997.089 2857350.559 2442008.867 2255943.871 2379672.51 2669846.642 2299044.229 2420894.771 2103636.685 1713554.588 2352484.947 2982894.667 2190508.151 2645685.76 1813040.774 1171669.044 1096421.832 2242618.195 2188099.64 2062848.574 1851164.832 2083789.474 2578957.254 2569950.661 2537373.136 2660373.81 2858768.99 2249796.949 2346783.774 2374976.494 2316174.037 3181829.925 2853875.035 973373.6065 964525.1323 1064148.947 1147530.972 1563018.025 2155580.105 445.3142_227.2 - - - - - 445.3142 227.2 4 445.3143_296.4 657924.2657 333813.8651 253210.025 483613.9529 1314342.085 295523.7321 627895.8134 284048.1093 260109.409 499361.3607 357480.7796 500007.315 422104.4932 323371.1628 332328.9786 357616.8408 450419.045 945798.5871 442145.577 669715.7932 547331.714 344169.6768 360398.6876 414644.3616 1078776.922 992106.9048 533148.0004 597726.248 562774.3311 194408.9928 1035740.137 716878.1985 673655.8446 635423.9755 727293.958 408722.3286 713625.8627 425210.3273 468152.8126 659365.0333 520276.7392 466158.7068 727565.7437 418366.5129 1775572.943 433475.039 729386.7419 494115.2559 504766.0915 533147.0356 988653.9568 599740.0949 528721.1111 556589.3199 499009.5405 566633.172 774105.6755 521447.7711 476576.945 422979.5694 471846.3901 1219477.256 587846.9145 328553.1066 260194.9149 291857.5783 300111.4369 383655.4026 1014676.152 230314.2893 654395.224 657140.5436 355061.252 489306.7816 374698.1429 900254.1367 516003.8707 264553.8803 577835.5475 293120.5181 1405990.263 308792.2421 304259.581 386127.2509 1225720.687 1014472.292 541213.9393 702215.23 418069.6837 238182.3049 746768.8295 482649.9949 410591.4889 250667.5091 0 406518.2595 1304474.1 250149.7541 611617.0274 1192067.237 857578.3508 356412.6494 757976.2468 570424.4565 754637.9169 808921.6471 415521.387 655573.3574 297494.3335 240684.2103 535710.52 247065.981 385875.1133 499786.2818 345367.2008 664335.7295 414835.7368 348976.6171 668867.1702 545209.4537 502759.6369 981597.0751 618078.4711 743799.7502 480272.3584 384254.215 528171.3426 346022.4365 710086.1887 267457.2987 685292.6922 417138.3183 633045.7466 657178.3873 836458.7363 289420.2564 505557.7775 725937.8009 707576.3253 663207.7456 662020.9161 349928.7255 1405639.19 1206354.483 395213.7094 558214.7099 590140.3937 392326.1858 484060.5277 376799.2322 665054.6634 510268.3333 514508.1706 774875.4443 504529.7224 882260.8016 368647.6025 551967.1446 703253.9956 804530.2286 1159243.663 1199929.916 913799.9208 1165523.665 385562.811 181479.4691 534993.4164 854432.8358 431907.0849 233927.1826 354014.663 1015968.329 360302.3561 442341.3181 1138923.61 305560.0008 417384.8313 300058.4784 715122.4635 599323.9769 800431.173 314592.436 258130.9386 817479.4721 252724.3853 301654.8964 376622.6698 217288.1871 320335.7284 670685.2637 567060.5507 445.3143_296.4 - - - - - 445.3143 296.4 4 445.3193_20.1 0 0 0 0 0 0 87744.80004 0 0 0 0 0 0 0 0 0 0 95328.39748 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106652.8199 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94080.60047 124616.7937 0 112498.8525 0 96661.26241 0 81446.41113 0 0 0 107317.851 0 131075.6829 0 122295.9921 0 0 124113.2781 100272.6844 0 0 0 88241.55621 0 91738.96372 0 0 0 0 0 0 0 0 0 104796.0159 0 0 0 0 104339.6119 0 135383.3113 150835.8641 0 0 90772.94473 0 0 0 104417.6706 128772.3572 0 0 0 93617.17238 75595.72117 107007.5439 0 0 0 96256.16428 0 0 0 0 0 0 135066.5633 0 0 112218.7531 0 0 133863.6906 0 0 0 0 0 0 0 0 0 0 0 100323.067 0 0 0 155894.8693 146051.5921 0 0 0 0 0 0 128299.7153 0 0 118422.5812 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 445.3193_20.1 - - - - - 445.3193 20.1 4 445.3298_235.7 19880401.33 19489203.74 13809265.91 13517429.25 373809.4267 579345.5616 125160.3337 0 1182537.709 0 229872.1416 0 251825.4176 44602.54252 98042.81308 116140.3803 503496.8517 0 0 520565.7121 269229.8845 0 498127.1481 1239573.158 902973.2824 893226.8092 94901.50356 261267.115 49711.4803 0 296254.678 278603.5662 224561.0397 2390508.957 486550.3723 652872.562 0 476224.4719 108908.6021 204705.1865 652312.9041 610708.0569 86341.06739 257068.5039 808096.4387 817040.61 18833020.6 17900687.94 14572341.12 11162725.38 15451208.49 15949657.17 458387.6771 440508.1415 0 0 529586.679 1317750.929 105675.7334 0 176495.6062 109055.0213 1242666.094 489501.6971 0 253615.7406 0 3125953.817 0 0 520184.2778 0 1299470.669 1233017.979 429232.1708 714920.8115 0 269442.2202 0 54609.44555 914620.5768 348031.3597 0 64520.55164 1300041.282 0 0 0 0 327803.6234 1044299.04 17235.47651 1329664.701 1347152.63 21880191.52 20799134.69 12799588.8 10804453.3 15206984.16 14758994.76 258032.9822 252981.9281 578707.9137 5188198.498 679830.6325 483569.1946 2198749.178 0 0 1434192.331 0 225176.1007 0 0 860371.0502 27335.48149 0 97757.96565 0 0 1091596.967 1007068.546 0 753955.5711 0 505525.0227 0 1646363.906 3265162.255 0 0 1261062.384 0 0 224726.0618 0 0 737112.4878 1440375.055 0 1124892.257 1118753.525 23234014.17 21741583.19 14696694.21 7514511.93 9938461.98 9629140.132 65975.30413 66999.54866 0 0 2341824.412 0 262279.5748 0 0 559667.5672 912938.1119 0 0 0 121322.9115 625725.1914 0 267196.1507 0 537121.3866 478477.5343 0 0 287110.7252 1137005.961 228207.8221 160707.059 0 0 228359.7491 1523376.229 0 0 0 80934.22619 0 92581.40743 570559.1554 649890.3554 20973083.01 19552848.8 12592469.38 20517785.51 445.3298_235.7 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 445.3298 235.7 2;2;2;2 445.3511_300.8 0 0 0 2103358.242 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 0 0 0 488036.3183 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1058170.502 37397.45746 0 0 0 0 0 0 0 0 0 0 0 0 768601.0867 0 2079726.869 0 1790848.142 0 0 0 0 126562.6917 0 327330.21 0 0 571726.7307 0 1280817.644 2353161.566 340945.9468 69960.81527 567772.0449 1954491.9 1466864.788 676443.4874 214420.377 0 259137.9976 0 0 964485.4942 0 0 0 0 0 0 0 0 0 182045.1361 0 0 0 0 0 1287162.047 0 380566.7255 215174.7454 396043.5383 920145.1581 1046430.048 0 138164.5092 1462981.707 1874148.454 1902344.377 1633537.688 2729839.992 3701700.214 3367914.059 1910978.871 3132520.388 2164356.633 3305492.071 3026870.959 1969972.754 3673930.2 3818238.675 1575684.674 268266.9548 489161.2044 335161.854 874461.5071 1451153.765 1095060.051 445.3511_300.8 - - - - - 445.3511 300.8 4 445.3663_290 1861324.622 1849043.223 1391213.397 1478742.392 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 1490684.162 1222239.002 1370699.414 1022937.311 1567217.907 1562196.772 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1275572.821 1486607.948 738231.8866 883791.8021 1280203.934 1278611.046 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 1178261.922 799861.4401 964557.6687 1346653.729 1265233.385 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1135479.919 1297957.53 1035996.1 1628098.198 445.3663_290 - - - - - 445.3663 290 4 445.5853_45 0 3435704.173 467716.937 558053.849 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 482331.2301 612949.6802 2578883.404 3380674.849 404874.4381 392227.2595 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209620.043 2621299.178 2906820.691 462145.8305 516547.0742 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 529273.5523 332847.2191 3105459.658 2458487.692 639549.3931 586790.255 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 195971.4998 388320.8684 3194332.499 0 445.5853_45 C09812;C16469 2-Hydroxycyclohexane-1-carboxyl-CoA;3-Hydroxy-5-methylhex-4-enoyl-CoA M-2H;M-2H Multiple NA;InChIKey=OLZYNLSKRKFUJC-NIGZVSORNA-N 445.5853 45 4;4 445.7731_83.4 0 0 0 0 0 0 300102.2178 93138.46136 0 0 80210.10425 0 0 0 0 0 0 0 78178.9088 96046.35826 0 0 0 0 0 0 0 0 59110.1756 131142.8369 167684.5992 76628.60811 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 43268.58833 63957.95008 0 0 0 75859.45881 0 0 89229.76047 0 0 255012.6204 144721.0975 0 88670.27547 0 0 173425.8832 105070.6383 53875.6364 0 0 0 155755.1921 204308.7607 195450.248 0 128115.3199 44466.9056 0 103698.761 0 0 155435.4864 0 0 185915.8358 58050.34441 0 0 0 0 0 0 0 0 78169.16422 72374.61835 0 73340.21916 108878.1737 0 0 69544.8958 0 0 126842.1397 91361.85502 0 0 75247.35806 138379.7452 0 101929.5581 0 0 0 0 0 0 0 0 0 0 0 0 0 0 117307.655 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98580.65655 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 445.7731_83.4 - - - - - 445.7731 83.4 4 445.8481_148.6 0 0 0 0 0 0 0 0 0 0 0 0 0 104366.2637 263468.5694 98664.02124 0 297234.6868 0 0 0 142025.4433 0 0 0 0 110125.6628 0 112978.2421 0 0 0 0 146062.5633 204041.486 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376354.8929 428505.9993 119237.6001 0 256811.799 0 284842.7875 0 160366.9541 256736.8752 221741.0297 0 235255.7576 205399.6861 253807.201 0 0 351790.4307 178320.0772 265444.3991 166393.1227 324800.4247 179800.8165 99470.25015 40451.99343 283529.3271 82891.9026 0 166106.8831 246176.2865 165085.7785 256259.9622 141271.9307 227921.4802 83051.2304 214037.9437 284150.736 0 114785.902 92633.22231 159010.0684 0 0 0 67897.35284 0 0 0 358548.102 229435.9637 0 165327.4104 200014.9034 369998.4514 327497.8869 116772.5404 132542.4124 156945.8866 109518.736 76978.16223 0 180896.0619 113731.2699 306494.7503 240796.1636 74550.58882 163833.9901 346027.3547 298011.8509 0 209105.0364 167912.4903 412413.9693 101398.8159 0 349641.3297 166961.3279 120953.777 0 125277.552 255981.2545 229103.261 74190.33094 211594.5239 243325.4529 101085.6739 80322.36913 311950.8372 0 116748.217 0 0 0 0 0 0 246289.2003 0 95142.52767 497147.3233 0 0 0 88637.62569 436986.8922 0 119069.5272 187736.8439 0 0 0 0 0 107618.8813 191412.2963 272211.1463 483320.3517 0 0 0 171049.013 0 0 0 0 0 0 0 62190.63961 0 0 84746.42454 0 0 0 0 0 0 0 445.8481_148.6 - - - - - 445.8481 148.6 4 445.8568_151.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 125695.5664 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258080.093 0 352369.7643 0 0 202841.4428 0 0 0 0 0 0 0 0 0 0 104128.4317 0 0 0 106980.0449 0 0 0 0 0 0 0 0 0 0 316601.9442 0 0 0 0 0 0 0 0 0 0 0 0 480407.5945 239232.5083 0 0 0 0 0 0 0 0 0 84315.64883 0 0 0 89170.75442 0 0 0 0 232872.8748 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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2761043.43 736921.0068 2417395.483 763021.3199 932930.6373 2011209.38 1669886.633 1380691.997 2741667.293 1116544.796 1306680.471 1526181.491 2029952.841 880812.3415 1729161.972 1754578.626 1048376.51 1581538.538 1655203.327 1793304.936 0 1963464.728 0 0 830552.8835 2131067.37 1224905.517 1017613.402 1471340.602 2289032.543 776543.145 1277641.21 1765756.913 2408859.057 3631813.161 553605.2225 1930808.858 2582625.816 961274.9356 1000687.796 1143939.026 1873287.915 1662020.841 800207.5896 1061768.293 3710687.388 1205931.177 1262134.699 1693603.179 815353.7296 0 2306658.058 797358.8268 1516871.058 0 0 2011856.502 1966259.817 2352969.576 723500.8728 2107554.66 1629869.807 1157237.916 2304037.209 3967887.264 3712252.621 1882547.171 1161116.487 1158957.994 224771.8024 0 6392404.788 3042980.429 0 1586746.782 1771510.09 3613369.733 1502459.034 910629.5108 1848014.184 1020281.963 612851.4858 3155214.873 839900.8553 1869817.158 3018562.305 1663610.617 1958730.282 798267.9528 1421243.648 1453591.131 979614.23 1622175.672 2033244.25 1815006.005 2347195.012 793472.2532 1183158.894 1524166.043 1133261.511 2782616.9 2524923.286 2933298.334 1253490.629 1374185.5 465356.4668 1252357.648 737490.9391 906709.5477 1306635.723 1925408.084 1381061.765 1398273.025 1762172.167 1350678.282 0 1065551.961 445.892_26.8 - - - - - 445.892 26.8 4 445.9846_19.9 0 0 0 0 10709.48695 39903.72973 13632.3862 768943.248 25921.89506 50756.46533 255336.4268 0 74256.07774 19633.67965 65341.34995 235226.1984 38227.22384 56596.58489 75858.48691 318327.833 179800.5 0 360747.9346 518467.1293 0 0 527653.5 43030.8006 56489.22578 14546.42603 42405.17009 826314.391 0 440392.173 34351.88427 13902.67697 8865.857803 244555.0836 153096.2044 1399511.065 61874.75926 0 376896.0166 212426.8541 0 0 0 0 0 0 0 0 328715.1506 36566.20037 143497.5313 82826.90067 0 261936.8117 81269.19832 618573.9834 107715.1745 546613.1975 202313.633 81514.1258 335625.2012 70026.936 87895.1695 202352.2387 85142.87663 49850.73903 70994.99137 181063.7614 69262.1067 521205.9323 664964.7047 80818.67744 108498.2141 49273.47501 120554.8375 0 78593.02418 47081.69276 308590.6707 163108.483 92106.82952 1558309.002 61599.24551 944374.6945 103937.282 133868.3304 105082.3407 79091.98424 128038.5101 49041.84099 0 0 13121.45075 0 0 0 49636.89651 62581.41793 103994.0089 112450.1744 109404.4337 178320.5521 526952.419 177892.8545 120705.8257 0 0 108269.9977 435916.5285 116145.8575 139669.7224 164065.2806 196232.4904 354447.0394 139914.1916 261793.2072 97168.13216 403029.2457 2274067.71 514545.2359 38788.8838 79573.75689 117676.8768 71741.85225 0 98219.59672 198923.6273 122594.9059 368621.8089 167945.1799 136887.2183 138229.5765 155917.2945 84813.30011 185358.7961 170071.8151 51392.62995 52444.09451 0 0 0 0 0 0 67361.05126 50052.9403 76098.28794 438108.7149 431397.5972 498579.4055 30678.72504 46028.72133 77056.47701 119358.9338 1052989.995 177535.8663 1035543.541 72779.21206 68029.12765 24468.44571 69205.33902 201190.8488 329654.1455 103232.8715 54121.23073 102480.1546 29706.81837 51911.82126 352674.3242 55369.24061 573960.5454 28777.52382 646600.208 794934.1803 77714.48409 271510.1937 67530.91603 56036.58734 37348.3981 195622.67 360943.4112 36569.99717 82144.53978 0 0 0 0 445.9846_19.9 - - - - - 445.9846 19.9 4 446.0939_20.1 0 0 0 0 242679.0996 345473.4033 0 0 720489.9047 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168373.45 285384.3488 0 0 1742386.086 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324946.1222 0 0 0 0 0 0 0 0 0 0 0 0 0 22917.89719 0 18239.95562 23492.89556 0 0 0 0 16780.13936 0 111267.763 0 0 0 0 54031.32785 0 0 0 657113.7846 0 0 0 127885.1937 124347.6989 0 0 34621.74587 0 0 0 395118.408 0 179711.003 217403.2679 0 0 0 0 0 0 98391.02839 77384.22418 82236.99112 0 0 0 0 0 0 696928.8998 0 0 0 0 80672.20646 0 0 0 0 0 129318.3094 0 0 0 87015.81769 0 0 0 0 85175.58364 0 0 343519.167 0 0 0 0 0 0 0 137939.0263 102258.067 0 0 0 0 0 0 26897.65711 0 0 0 48310.9475 127375.3777 0 0 0 0 0 0 0 0 0 0 0 180739.1514 0 0 0 379231.3909 0 0 0 0 0 0 0 0 0 0 0 46727.20106 0 95419.87479 88285.74616 106109.2113 93250.92106 0 0 0 0 446.0939_20.1 C18522 Mandipropamid M+Cl Unique NA 446.0939 20.1 4 446.2003_179.2 0 0 0 0 0 0 76536.97249 169826.4878 128004.3271 135638.625 210246.1978 195816.3526 257929.0849 112383.0348 46287.99157 177748.558 70696.42529 164471.9949 288874.2464 85069.2425 229487.4537 52581.25356 160262.0106 273061.2522 0 0 168764.8892 350284.6567 154946.1212 298694.0338 269541.307 277628.7584 219802.3402 300799.2453 364452.173 302531.5812 79421.27456 271805.7583 166625.8996 145897.9669 0 34279.64405 0 0 0 0 0 0 0 0 0 0 77699.6315 0 340567.6359 143517.5333 107819.9581 0 0 0 113151.9011 98878.11755 105803.5459 89949.79385 92531.51038 106990.6248 113606.4674 125915.0025 130956.2834 104162.3011 193500.6067 101621.3353 0 0 100473.1047 198896.9299 0 147429.4071 120679.4796 104777.868 215422.519 122405.0295 793256.6363 518096.4172 96967.73743 123647.5776 97891.48832 117394.587 113323.7152 185441.1655 99276.61404 112997.9093 0 0 0 0 0 0 0 0 0 0 132709.2418 127194.8183 308686.1155 195198.9071 400406.2988 158706.5002 78495.00916 114056.7233 97741.29306 44809.52459 27132.23123 134905.4834 87862.00348 195972.183 0 56007.18047 112393.4898 80861.78564 0 0 143462.6093 140107.1444 155085.9121 165541.7065 205972.2969 120641.9958 573062.2289 96875.15505 128544.599 507826.7439 123181.3785 108634.1264 70102.89477 132100.2871 0 49170.59333 172624.7753 109824.4188 0 0 0 0 0 59415.68532 0 0 0 0 159365.3487 76725.87206 117749.0621 564144.7003 71370.3207 0 0 115758.0963 169310.5788 58761.71294 121977.0226 90334.25684 0 166052.0837 117087.2592 142129.1727 98178.89428 0 0 0 66650.30218 124953.1147 124202.3979 92399.99116 157277.3859 179830.2133 0 187433.3685 173505.4491 153094.3875 122552.4374 98968.511 0 118416.9273 206656.4687 0 0 0 0 0 291646.1033 446.2003_179.2 - - - - - 446.2003 179.2 4 446.2258_178.1 0 306562.4854 256625.1665 267151.4261 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 329814.4201 362672.2338 658976.4449 227849.5225 626125.3775 451260.5501 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295274.2656 303479.0634 214036.4291 319277.5661 210050.8898 230683.4464 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204997.4326 194455.8328 0 340287.825 202878.625 319726.187 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 225256.4696 0 418218.1093 473490.5021 446.2258_178.1 - - - - - 446.2258 178.1 4 446.2574_246.2 0 0 0 0 583587.4774 0 739557.5061 445158.2425 213006.2173 460226.0134 504327.8924 1001702.693 437009.022 265367.9348 409917.8469 665309.8633 766937.8212 667522.9524 677133.9362 478797.416 445350.6374 895263.0374 473975.1306 522727.7094 279972.4245 344444.4343 249756.5662 299535.0078 331077.5513 273809.2159 493858.6155 829770.2759 397604.9375 724257.9122 481500.8018 205977.049 325318.1165 516248.7104 245288.7693 385095.2524 824199.9503 300958.073 621143.0008 608989.2645 558995.4282 1092353.919 0 0 0 0 0 0 0 0 702214.6533 208839.952 228680.7815 163636.7453 183511.1564 327938.5939 662035.5249 511192.346 223541.1428 241923.8043 382516.6782 384365.9736 1011815.745 325240.8679 713150.7484 349983.6308 864484.1536 587876.7043 753671.9487 375057.2717 1162591.103 563340.6991 658528.547 814444.8599 565168.9236 233349.9479 580375.4853 479816.8778 404692.0909 352855.5204 506016.4917 406961.157 631977.6427 832060.0819 531893.4584 580862.4193 495471.5241 419074.9144 925639.6322 556831.4557 0 0 0 0 0 0 0 0 0 279138.9823 250142.3961 371725.0722 206802.0136 435640.9588 483872.4042 529162.0556 371460.5548 304289.1987 500308.5963 517208.6134 589373.696 989724.8906 362152.6205 440435.0432 956301.0664 683842.8417 715340.8057 1298012.342 762933.196 333786.0605 846816.2971 414540.0985 567279.3072 386015.0286 648951.2973 592201.1223 323876.1904 522346.8044 611292.5202 428303.6955 618566.9146 308869.5959 659251.0881 457707.2572 491018.7201 447721.4763 800500.0108 1242256.699 0 0 0 0 0 0 0 0 242959.8958 322630.1662 574517.831 368583.6413 304516.2155 436554.2115 611528.0297 408225.5967 306297.0849 284440.3424 374553.7558 979322.9808 431836.9467 533998.7264 541547.9567 255345.4965 775617.0406 589929.2723 355296.6377 423700.6845 1089684.978 457267.7866 547481.6134 409379.5778 937404.5775 126439.4702 402834.7901 298901.4098 609282.7872 481008.9015 317330.195 555538.1628 575581.2857 404034.4979 938535.0774 1231963.9 845157.1487 0 0 421243.0291 0 446.2574_246.2 - - - - - 446.2574 246.2 4 446.2886_49 1696238.334 3080170.066 1473961.957 1430784.799 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 1507194.442 1655937.693 3800957.921 3248767.84 1882306.525 1776398.997 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 1602249.169 1324781.326 2825274.632 3128309.369 1699609.324 1722139.925 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 1695744.201 1567938.688 2411528.614 2602955.934 1261753.464 1341836.852 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 1500610.781 1443176.013 3251991.827 2181821.177 446.2886_49 C01921 Glycocholate;Glycocholic acid;3alpha7alpha12alpha-Trihydroxy-5beta-cholan-24-oylglycine M-H2O-H Unique InChIKey=RFDAIACWWDREDC-MZMBZMQMSA-N 446.2886 49 1 446.2969_93.7 0 83916.69827 44527.90209 0 58709.46902 54018.75769 0 0 95102.39154 0 1576324.226 0 0 0 0 279444.9805 18720.16452 0 46000.34379 149748.2568 0 33541.20156 0 15306.56299 63438.22693 45619.61655 25901.55375 30906.705 0 0 52881.93647 0 26529.9106 63458.88452 47754.01637 45055.45512 0 0 0 33270.038 22334.8507 0 0 52546.44673 0 46291.77272 35457.51999 28946.58725 0 63083.10915 64613.37855 46074.7426 50329.22486 58291.48895 0 0 0 42050.3062 0 0 0 0 0 0 0 0 0 56055.91862 19236.83359 0 45772.29514 0 59194.3233 62261.00941 0 56413.69184 0 98478.7513 0 0 66304.84398 0 0 0 59738.97463 0 0 51263.47878 0 66589.94237 0 0 67993.98709 68590.27578 0 0 62109.64907 42663.14853 0 0 18625.04352 31699.70417 37952.09153 244665.5474 125673.8935 0 0 0 0 588880.341 0 0 0 0 62194.40566 0 0 0 46076.13202 0 30008.51491 0 0 0 153029.4734 0 0 165737.9295 460829.0839 0 0 73353.08871 0 0 0 0 0 0 193122.0037 0 0 36009.73033 0 0 0 103951.9048 64098.49609 69840.72321 99694.69036 68820.86304 0 0 125397.9291 0 0 0 0 0 166609.8148 0 0 0 0 0 0 0 0 0 0 0 0 231596.1604 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 446.2969_93.7 - - - - - 446.2969 93.7 4 446.317_229.8 2495912.16 0 0 0 0 80049.6807 644856.2988 590531.2571 532692.5662 494790.7428 511081.0776 462490.389 748101.3276 436411.304 876555.8799 629600.9021 622520.2564 563150.9822 665581.2517 851256.6359 488461.3245 459564.0455 845767.6805 746269.5742 0 0 700255.5617 664054.5481 624859.7794 629447.1648 809125.824 796800.6507 712532.2374 737296.5532 843888.3996 334007.7081 817499.9 931545.3384 986803.9583 834667.071 426165.7067 626716.7514 407018.3798 353255.9099 0 0 0 0 0 0 0 0 122758.4092 86450.89422 966030.2643 1137116.265 856012.8165 646833.2324 792578.7376 742491.8469 755265.0165 520211.9193 602507.4471 751804.1695 441454.2207 573762.1673 680839.2339 1194371.695 538967.9361 548635.8825 634902.682 455711.8058 0 0 578780.2281 603111.5891 458888.9905 882465.3688 554509.1139 420443.9674 859024.3224 792124.3759 384146.0752 642892.0841 796216.1413 659842.3689 425800.08 660503.4107 470303.2589 480100.0666 787061.9667 773365.8488 0 0 0 0 0 2247131.108 0 0 413233.6624 410569.0036 593690.29 553992.1926 577484.8714 575301.757 515663.5461 605775.8908 529458.2351 591466.765 538837.2628 529927.3744 470826.3431 508834.5238 569163.8507 557465.4402 543326.227 522061.7722 522145.2249 523589.6703 337241.9233 0 549346.2847 599092.5347 550876.6263 554726.1627 545440.1734 544922.5413 574832.0538 563472.3409 560499.6214 540775.8458 542723.2627 564114.5882 551612.8517 536579.3417 555420.2859 625563.5716 549888.1632 590166.2942 0 0 0 0 0 0 0 0 111021.0146 60899.09617 700890.1387 681643.7602 202883.8117 679806.2341 705354.5242 535524.0483 519330.7092 662723.0192 672754.0057 535150.3905 372946.8858 788058.9534 599541.0851 962367.3204 421591.4302 861327.3974 654633.1026 0 0 600204.3652 500088.8327 508269.5377 697152.0599 610708.0514 593287.1939 776689.4016 522773.9134 827994.5697 1706443.072 708640.9121 644335.7536 621463.8439 378533.7453 872337.5474 693265.4185 0 212444.3495 0 0 0 627278.7998 446.317_229.8 - - - - - 446.317 229.8 4 446.3325_233.7 5958134.896 6271847.075 4886774.688 5253496.751 0 0 0 0 457849.6862 0 405699.2753 0 174056.7821 0 0 318436.3961 280269.5797 0 0 295766.4352 181739.7811 0 274447.9181 464957.112 417149.6962 398738.8763 0 231405.7766 0 0 217686.7803 192845.0085 228620.1631 888403.2118 265107.3889 261426.5786 0 0 0 0 303940.7771 0 0 0 330542.9854 409022.6085 6368744.412 6029677.434 4767390.139 2507213.569 5336156.598 5416785.153 0 0 0 0 0 203568.1316 0 0 0 0 179467.7569 0 0 0 0 625256.4237 0 0 0 0 425351.2276 263291.0648 45964.84807 129412.3678 0 0 0 0 85507.4456 0 0 0 0 0 0 0 0 0 91188.67427 0 241027.4352 0 6588803.893 5025638.436 2682438.25 3186132.551 3970297.114 3626397.311 0 0 0 1257423.69 0 0 272864.7314 0 0 153545.1405 0 0 0 0 0 0 0 0 0 0 108185.9968 0 0 49114.88127 0 0 0 171538.303 669773.1528 0 0 114945.3357 0 0 0 0 0 0 59362.56898 0 0 0 6687931.211 6098735.874 4402782.501 3280013.763 2683445.369 2742994.238 0 0 0 0 146337.6501 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5894277.724 4911234.022 3632954.94 5801109.748 446.3325_233.7 C14158;C14505;C14578;C15792 Stylisterol B;Di-n-decyl phthalate;Didecyl phthalate;Didecyl 12-Benzenedicarboxylate;Diisodecyl phthalate;3-Dehydroteasterone M_[-0];M_[-0];M_[-0];M_[-0] Multiple NA;NA;NA;NA 446.3325 233.7 2;2;2;2 446.6508_20.5 0 0 0 0 0 0 86844.22866 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 81576.89406 0 0 0 0 0 0 94257.00536 0 0 0 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4259920.177 5746454.219 6335002.875 6208143.454 6140604.17 9292305.341 5109291.951 6314192.03 4705745.017 4774478.889 5000693.9 5086632.902 7349046.133 5513378.414 5732435.139 6104828.336 9002270.27 6900691.459 7983159.544 7424764.418 4350982.391 7708412.948 7326745.807 6173897.825 6644076.549 5632428.822 7803648.711 6765474.253 6132281.911 6365024.988 8909776.63 5848534.891 8194791.973 7649898.927 8389331.337 6447955.569 8075176.62 9053224.825 7090522.944 2512923.474 1713958.062 1427153.953 1597746 1620767.93 2514281.916 6087276.711 5928008.24 6849834.807 5631857.909 6729882.28 6650118.272 5981759.219 9272769.232 6969176.017 7750346.538 9448323.489 6489448.88 5855016.376 5526383.274 4719062.238 5891663.165 5051266.899 7610941.582 5665358.628 6125181.449 4988726.395 5532370.957 6432866.574 5930027.677 5855114.776 8073281.672 7419752.97 5973334.153 6518219.863 5997611.974 6867293.512 7981137.038 7133245.196 12460782.79 6498989.95 7469306.331 7345662.244 7023657.628 7547859.019 5705761.091 6565119.841 7243551.395 2575590.185 2886865.725 1580372.324 1983509.664 1458253.73 1419440.893 6517420.225 6251312.05 6755979.054 6174265.643 9834397.298 7311727.857 7004599.874 7028618.758 6776858.001 6628642.643 5948948.638 5460948.423 7973289.257 5397896.121 5737471.137 4909523.794 7424469.03 6414945.129 6070642.37 7509069.314 5717574.643 5319282.624 7482445.262 7962336.116 7197100.42 4763606.325 6948620.006 5876130.116 7420302.141 6970628.716 6874237.462 5122363.917 6837210.38 6014182.592 12319866.26 6614436.781 5443764.896 7021707.445 7857696.631 6676059.712 7391958.316 5671528.635 1875661.191 2463250.522 1325596.69 1138905.937 2027508.021 2378866.617 6619166.514 5634594.821 7087179.912 5830290.806 5433244.455 6376516.904 7541268.05 6851257.558 7278174.577 8324173.845 7270539.188 7730491.382 10266461.98 7271733.92 7782893.119 7346785.858 6817247.878 5555842.96 5037645.057 5821619.984 6117546.105 5588684.118 4546478.037 7951279.109 5523532.113 5878508.26 7710855.58 7568888.811 6322841.808 6719392.227 6749160.27 5439431.871 9786194.25 6840626.15 7021222.228 6444178.867 8991266.257 5637492.811 6145163.462 2594803.939 2581613.9 1379731.455 7630692.505 446.8779_26.8 - - - - - 446.8779 26.8 4 446.9511_34.2 0 5017579.092 4361777.555 4484209.832 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 0 0 3141483.956 4114727.086 5097029.678 5389124.37 4190119.668 4376795.598 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 2602765.38 3669732.982 4952677.417 5326410.866 4810510.07 4747530.377 0 326125.9229 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 670428.4308 0 0 0 1784111.348 0 0 2884055.524 3725687.271 4473985.61 5247296.518 4605248.624 4636161.805 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 3071158.079 4245399.854 5298818.486 0 446.9511_34.2 C17121 Obtusol;Spiro(55)undecan-3-ol 29-dibromo-8-chloro-119-trimethyl-5-methylene- (2S3R6S8S9S)- M+Cl Unique NA 446.9511 34.2 2 446.9892_43.8 0 0 0 0 0 0 738283.3823 0 2778806.162 1635542.439 0 0 0 0 0 1444691.697 0 0 0 0 484113.56 2135817.075 1210002.14 0 0 0 1809863.879 0 0 0 2619370.98 0 1284407.868 0 1510701.199 1649324.987 2211129.086 1844010.808 2140754.82 0 3682115.019 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2192744.947 0 0 835992.0548 1765087.343 3637664.684 1537148.734 0 2351982.244 0 1992470.356 1003245.434 0 929301.8216 0 0 0 458556.8825 1789813.626 1197012.645 0 0 2132825.391 0 0 0 2171545.12 0 0 2675411.487 1798815.523 1797305.982 2186250.985 0 0 0 0 0 0 0 0 0 0 0 0 1811783.788 0 2838343.963 3123200.796 3319030.054 1681632.778 0 1372967.247 0 0 2090005.24 0 1378541.812 1374647.711 0 0 2824462.328 0 0 0 3008185.998 462457.9773 0 752052.2323 1325550.114 1294562.785 2392178.435 0 1671126.378 1270963.128 1531457.935 1808275.911 0 2448845.764 0 1587019.584 1005074.839 2311389.983 0 0 0 0 0 0 0 0 0 0 0 0 1228525.61 0 0 2671268.231 0 1529515.995 0 1903612.749 0 1253988.334 0 1176742.686 1576676.744 0 788002.2853 0 0 1397350.962 0 2542241.235 1636030.817 0 0 0 0 2848403.256 2875584.87 507924.9241 3210308.263 1250897.563 1322580.452 1897151.159 1864116.892 0 0 0 0 0 0 446.9892_43.8 C01344;C18554 dIDP;2-Deoxyinosine-5-diphosphate;2-Deoxyinosine 5-diphosphate;Pyraflufen-ethyl M+Cl;M+Cl Multiple InChIKey=BKUSIKGSPSFQAC-RRKCRQDMSA-N;NA 446.9892 43.8 4;4 447.061_210.4 306448.1555 262179.5646 1249779.866 151652.7532 0 301627.8978 686134.7221 161183.3017 0 0 201618.3633 1184789.978 0 127019.1667 605093.2587 0 793156.5671 129861.5093 0 614759.9282 304787.5093 0 0 937999.2379 383589.0694 430424.4917 0 140125.7142 102117.3506 319175.3177 456955.5985 127901.724 345337.293 184665.5068 157728.4147 224920.1636 518662.237 106410.511 194458.638 0 196576.0918 338802.0003 244897.6995 0 0 0 938398.8332 1039984.013 1940019.149 0 0 0 381820.6855 134454.416 165223.9877 252682.7546 272930.9778 196209.3882 309187.9061 817539.8374 0 275147.4103 0 543970.2038 89801.09264 201415.33 1395107.257 271136.1249 212488.6546 340673.3412 385186.4999 357587.3802 737381.4208 918811.9635 173716.9787 641578.2003 282302.7893 297318.7124 403042.6196 230693.6356 470936.0012 283352.7845 245681.3397 558179.2493 229241.4421 384313.5712 247602.4029 284246.4898 522420.185 495718.4918 315434.6951 329200.9192 219262.4568 279619.1927 1006608.428 602773.0337 2403156.878 121509.6793 0 0 0 184950.7657 383563.2284 574775.3145 566553.2403 1560687.925 463919.2187 982817.417 356534.3065 521668.3286 145663.9343 0 550929.9396 93035.77629 85876.0882 449010.5485 272320.9262 0 176766.08 258498.2225 47911.23821 308212.2007 437226.3685 716486.7068 390268.0937 187188.1284 335732.6966 418558.878 676785.6277 323810.8589 288078.9105 521650.4841 772106.7958 772987.9751 691597.8525 265234.5281 417005.9801 314850.7864 986796.3197 0 0 131715.0443 424703.3405 1289543.868 1933981.651 254261.4076 0 0 346080.4511 216670.5404 0 61683.02615 280046.1975 92322.26584 126427.2421 117770.3981 237118.4669 189005.9169 638170.5375 0 0 0 89710.26618 246942.9715 245654.385 1460994.124 161230.6864 311071.1103 417974.4518 125920.8044 0 0 140978.015 2008988.267 361731.1661 680832.8761 761128.1641 51490.42304 1405111.843 1174503.714 184415.0856 301229.676 184538.1076 349208.2401 185441.9885 0 0 740252.6437 563171.9656 1467032.197 443280.8589 447.061_210.4 C05526 S-Glutathionyl-L-cysteine M+Na-2H Unique NA 447.061 210.4 4 447.0817_21.5 434205.6471 188264.3909 1242992.548 0 2557361.842 2861760.818 158015.3713 449738.0005 498588.5997 980230.2573 2138233.062 1752607.786 444590.1632 754304.1905 445917.1355 1252047.199 1763846.418 617650.0036 1455894.892 694821.2838 1243671.323 1289662.747 1840133.693 725758.4448 2252611.358 2210512.423 1392841.804 613564.4053 935499.6911 916899.7644 1357481.035 538894.18 946108.8585 667408.5747 1627396.635 744476.5511 865220.5681 2339021.033 1489383.245 470365.162 560305.8998 1686856.953 730498.5763 1586863.235 4263481.366 1693135.898 0 0 0 538173.8528 2148367.145 1826488.61 1217791.203 1259993.032 574846.3006 620037.0137 1670530.257 1196432.177 387600.2635 665813.8374 1535865.704 1632365.417 588095.5688 2009636.532 2057415.077 715140.4973 1019863.603 1377348.219 402290.1152 1152846.792 672391.1354 2641475.71 1130122.472 861805.3159 683621.7231 922422.386 1371857.975 3471859.721 1440714.139 692602.1678 239583.5701 1163166.812 2312793.445 393523.2421 691442.9919 1468951.812 1041670.646 579054.7426 1651609.6 786229.2863 376901.5549 596627.9977 2847492.569 1770838.478 1722388.654 1281604.021 369678.8829 830911.8521 958787.8992 1249157 1314724.367 1721519.231 948930.8067 912365.3194 1563270.325 1316044.859 1282398.976 3330298.761 463974.1982 1574374.669 721094.7789 951116.1467 1606807.271 467353.8084 265873.0678 860051.4844 3413306.774 1769450.855 1965793.304 1532014.54 773287.0676 1356807.121 932928.4585 989180.3933 1134956.469 433399.3847 577742.4609 1166191.061 685923.334 1455073.245 1131763.23 749714.8787 1217069.714 350117.4249 635789.8525 1264550.37 415053.998 1402472.374 645798.0987 2633987.802 1388348.383 2496275.855 701559.4851 3021789.032 1615211.574 0 666656.0998 688390.8735 516782.9765 1107866.214 844832.6173 1085484.54 643271.6004 748162.3791 1154939.352 1761377.897 1032641.093 887385.3579 0 561484.0031 1560735.881 1520930.05 1209564.187 1799484.848 245910.6596 1137683.283 1455868.363 430572.8505 1268741.897 1050809.58 3619780.488 1097320.521 1187911.044 892451.2753 2118732.88 2224829.244 1928432.042 237799.8375 2786294.222 1568853.725 1941011.036 2345601.979 2406337.251 837171.6406 1106157.679 1374441.958 3090933.909 1614542.656 0 0 2057322.182 447.0817_21.5 C03293;C07568;C10875;C12424;C18688;C20046 N-Adenylylanthranilate;Ziprasidone;Podophyllotoxone;Aklavinone;Mevinphos;Mollicellin C M-H2O-H;M+Cl;M+Cl;M+Cl;2M-H;M+Cl Multiple NA;InChIKey=MVWVFYHBGMAFLY-UHFFFAOYSA-N;NA;NA;NA;InChIKey=RPSLZGPKLQLZGH-UHFFFAOYSA-N 447.0817 21.5 4;4;4;4;4;4 447.1312_63.2 758079.1274 3860068.975 145179.0055 158518.1466 1265075.714 1766881.797 601106.0114 521428.7752 1052508.392 892639.4203 922563.5044 1464562.822 676731.9236 788585.0174 588301.7294 574917.7971 516330.0089 543801.3581 971805.9895 459884.0523 493615.8635 626105.4638 1481975.084 1067008.031 1163361.23 595082.2 687503.358 1441588.313 1111634.872 1710244.46 1501810.379 1370341.634 919226.2041 1175499.872 1279274.271 2005506.792 1112451.652 983584.3864 817568.2477 691154.6754 1151793.136 747900.2777 468720.365 343854.842 532534.5863 532487.8789 140475.6947 127078.349 4008265.42 4064715.505 0 0 945592.4927 1300805.578 1742738.982 917811.247 317187.0412 195425.3336 781517.7123 235546.7702 516931.1628 457169.6381 735966.9851 646821.6313 384019.7672 1126275.32 1400990.76 643702.8135 1781541.675 609789.9446 1191537.095 634830.2556 843452.9197 831720.5906 596339.6154 2505791.356 517078.2124 1310467.245 955797.0457 537477.914 632371.0233 711750.8354 1418641.405 1074030.42 601028.9563 478552.5196 457017.8864 1325969.428 545153.1297 1918873.961 777086.1355 532810.8015 1426056.292 795445.9525 0 0 3036655.952 3110055.012 0 51783.63491 883529.0666 906610.1573 706483.6502 522460.6194 1417469.769 1145436.06 2785699.293 738611.1018 654263.4883 1037537.655 481389.5138 453378.9278 1540313.084 1340171.106 467903.9858 601684.4972 540883.3779 887076.9625 744189.9273 576006.5152 793465.9717 1141867.967 758232.3924 534528.8799 482638.7547 1161731.198 870579.4188 657513.1477 2942053.807 340379.9928 797658.9005 2496931.256 564520.976 832785.4757 711925.8199 674469.6488 1792544.154 676544.8413 754020.985 1096713.085 768653.0472 752261.2184 0 0 3035211.427 3182810.04 0 0 496863.9015 502667.9769 501618.8294 391903.5077 272668.8987 1462833.32 781662.7318 590433.8209 693977.2432 503509.2566 931649.6976 808616.126 1778755.727 921553.964 1232238.178 927989.1878 1053488.501 837009.8816 1095334.809 470432.6288 483581.1137 1732713.206 495215.2951 649680.2833 675406.4655 532977.0585 1821820.947 1140986.871 1389805.338 723356.3901 1918606.781 1191433.85 1910447.688 958744.5626 1006110.496 641162.9866 1158401.361 424472.3496 1648773.864 0 0 3202567.287 377467.0726 447.1312_63.2 C17391 Sakuranin;NSC 407308 M-H Unique NA 447.1312 63.2 2 447.132_186.5 0 93001.98341 0 0 0 0 143142.0149 147977.2183 117942.7987 192135.3104 75280.05985 160218.5949 50380.5992 207055.7845 41811.62244 162709.0941 186506.9929 108652.8811 210087.3187 187635.027 143055.8813 0 176317.9404 0 0 0 93189.00133 93910.20565 96472.61458 0 99602.92581 256296.9446 170657.0923 29479.89779 0 31937.73472 0 147298.554 67059.17348 85669.82728 70005.10085 112973.3901 0 0 0 0 0 0 86625.19911 166936.3556 0 0 0 0 117537.1685 232291.1093 453576.5694 0 0 44866.32735 0 159936.937 0 15962.69645 86772.28168 161641.2764 60050.16746 75855.43451 57353.4733 53720.19592 0 131856.2666 0 0 1898.067601 70425.55837 0 110369.679 72221.21185 164947.487 57556.51939 161254.4679 93627.26161 103228.6574 0 89391.27385 76150.55086 48313.57367 0 118177.3119 79462.05499 79533.14003 4865.300843 0 0 0 165021.5969 77244.0333 0 0 54705.2663 3784.466048 4244.195692 12079.38815 468846.4083 81737.08666 116035.533 173827.5422 68692.21384 62033.02465 213614.1216 41133.8776 53235.96894 76037.99389 24479.72071 24203.74158 58787.35457 86558.77074 14319.37755 48672.94904 67124.32727 54509.50133 48334.0707 61257.03211 18369.30949 38965.2682 287361.3291 66804.53071 35918.19002 5424.792725 115160.9512 65529.93822 23992.42849 35661.64603 101116.7583 329159.6232 114441.8507 48004.73324 43190.11649 44864.7197 45199.71102 75340.44868 0 0 87353.13833 18823.18138 0 0 0 0 207889.8943 19822.90559 17581.04363 240137.6935 61776.10321 18403.23131 0 0 19221.71174 22599.4367 19117.08465 94100.10723 132126.2877 190261.0534 59580.17007 24558.10525 64806.58157 18586.53468 20721.91592 77338.35308 18330.32188 18384.48906 95732.12507 75900.34847 49125.28749 55484.4726 155666.1472 56959.5498 37281.00657 132348.3113 45441.09577 71217.25639 91645.07787 109250.0275 78240.86472 0 47477.20486 0 0 133088.9393 241439.7653 447.132_186.5 C00482;C09765;C20653;C20654 Sinapate;Sinapic acid;35-Dimethoxy-4-hydroxycinnamic acid;Agnuside;2-Benzylmalic acid;2-Benzylmalate;3-Benzylmalic acid;3-Benzylmalate 2M-H;M-H2O-H;2M-H;2M-H Multiple InChIKey=PCMORTLOPMLEFB-ONEGZZNKSA-N;NA;NA;NA 447.132 186.5 4;4;4;4 447.1716_180.7 0 822877.2422 430014.8231 491607.6143 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 570856.2074 467588.3311 335758.8151 522888.2611 355404.9514 421446.5201 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 707660.6917 633113.9073 534150.1407 414076.9735 291902.1643 365913.4463 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 835491.25 356119.2177 524921.9419 592882.4614 304348.1885 299937.8995 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 678100.7104 0 295791.6781 0 447.1716_180.7 - - - - - 447.1716 180.7 4 447.2578_236 3552087.264 2834328.867 3090020.997 2780110.482 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 260385.8493 0 0 0 0 0 0 0 0 0 0 4969088.175 5304451.97 3464643.321 2812590.901 3737418.925 3134972.952 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 0 0 0 0 0 0 5157980.94 3490729.421 2187850.594 2471322.008 3165561.942 3086012.747 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 5549216.495 4526344.976 2817008.826 3594597.294 2980386.943 3420520.32 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 714244.6715 0 0 5857621.716 5843089.409 3397147.234 3286909.314 447.2578_236 C11297;C14674 N-Acetyl-leu-leu-tyr-amide;NAc-LLY-amide;16alpha17alpha-Dihydroxyprogesterone acetophenide M-H;M-H Multiple NA;NA 447.2578 236 3;3 447.2746_214.3 1868769.287 0 670332.711 439960.9273 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162164.4385 0 282845.7374 0 0 0 0 0 0 0 0 0 0 351433.9027 0 0 0 1089280.965 1230473.987 0 0 0 0 0 0 0 0 0 683506.4047 0 0 0 402158.412 0 0 0 221189.2493 0 0 210610.4353 0 0 0 175926.6291 302323.0851 0 0 509925.5674 0 138743.8143 0 0 0 231928.21 0 0 464075.4658 0 245466.0052 0 0 0 0 0 0 0 687160.9116 0 0 0 0 0 0 0 0 0 0 0 0 0 334015.3247 0 0 0 414128.6691 0 370485.518 0 447110.0667 0 0 0 641905.0225 0 0 0 0 0 0 0 0 726176.6594 518549.6843 0 0 0 336674.7785 0 330860.8912 596104.7331 0 0 0 474043.8363 508912.4532 0 0 0 0 713040.1524 471328.5122 328527.3708 0 0 0 164461.9483 240872.0107 319097.444 0 0 0 446069.5717 162382.0743 0 0 0 0 0 0 0 400354.7214 0 0 504148.1842 320685.065 297112.3568 0 84920.62718 412528.4911 497348.4263 0 191993.5668 427320.7813 0 0 0 0 2031869.431 447.2746_214.3 C18217 16-Feruloyloxypalmitate;16-Feruloyloxypalmitic acid M-H Unique NA 447.2746 214.3 3 447.2921_48.5 337849.1786 984696.5278 380441.9819 536055.0753 0 0 0 27287.52918 518920.3656 308624.073 0 0 126600.0515 0 0 0 85802.81115 51551.83135 40184.83796 0 0 0 0 0 0 0 56789.05255 0 0 188580.7505 206200.92 119419.218 0 0 112839.8016 0 238064.317 0 0 0 0 84957.60046 0 0 0 0 273601.4639 299586.8611 1028010.606 775422.7159 396927.7125 416542.5089 0 0 0 28836.27062 0 0 0 97253.85086 0 0 0 71518.45554 0 498402.2583 0 0 0 119702.8241 0 680234.1388 0 0 1058947.34 0 0 59371.86891 149106.9288 65243.3728 86813.62953 0 0 108544.1331 0 119533.7724 0 0 0 0 0 0 0 0 313261.8637 371014.6209 555586.5472 541379.559 405269.4938 217466.4024 0 0 0 66534.39334 171560.649 522599.6644 0 0 0 0 656409.0442 0 0 0 585053.9919 0 507757.9475 66412.72554 0 0 0 0 71582.41088 0 0 171629.0573 0 28694.11452 0 40061.68171 901092.3878 0 0 60043.74337 0 0 0 0 100375.8998 0 0 0 280328.309 276551.5047 0 604117.2653 250448.6769 256043.2046 0 0 0 0 0 0 0 0 0 0 0 130194.7975 0 0 0 0 0 0 0 0 0 0 0 0 0 28977.31297 0 0 0 0 0 0 121082.9789 132904.6149 0 0 0 0 0 228673.3158 221604.301 606748.8411 331475.5756 447.2921_48.5 - - - - - 447.2921 48.5 4 447.2931_229 0 0 0 0 0 0 367088.8129 559998.2741 464240.7907 331894.8672 515261.5079 364612.6385 617597.3174 413926.7052 448264.856 706224.2746 376911.5201 421231.7489 670480.7631 494119.852 445423.1825 292163.1344 550129.4679 591754.5521 0 31947.49952 800942.555 658399.5346 396940.8733 470691.686 430515.0979 604796.286 525130.9727 687414.8983 632434.607 306659.6208 385498.1158 193247.2116 529919.0115 581301.9351 313325.8642 573984.2141 298970.3091 341715.2695 0 0 0 0 0 0 129719.7389 552035.1269 0 0 307998.2923 623968.0895 557915.411 350071.5018 359155.6758 574811.398 438891.7808 267310.9683 0 372605.1976 394670.2774 391766.8342 358133.3509 689454.5573 436923.3516 375530.6198 631712.3524 290910.7454 102177.054 0 310096.579 534322.4898 357238.8669 640006.6947 400889.9251 319077.714 474698.965 582550.0149 274039.3588 291336.2101 233484.7153 558472.3463 282219.1684 365141.6204 268762.7908 244756.9067 427858.3336 396304.9892 0 0 37442.10607 0 0 298924.4463 139375.9693 150097.9906 0 0 339794.4886 369889.5772 520394.8683 514498.5065 477193.6002 387602.7764 390205.4272 500417.0498 345829.5036 286525.2068 296164.322 316417.0943 433045.7266 546415.2007 337902.8947 321833.831 412083.6616 323778.5041 0 0 391920.5801 418552.2803 227502.1863 492012.286 473469.6673 282148.1484 616821.3079 455601.3471 349580.9319 461960.2783 360623.7817 341335.7001 350998.3407 0 0 342371.8495 355199.3993 347032.5367 0 0 0 0 0 100548.358 0 0 0 0 363361.9152 288749.1673 0 451789.7646 741909.5243 378054.4293 0 304312.5252 598042.4362 387354.7069 290795.9706 271756.9553 212372.8907 579201.7952 0 437518.1392 288702.2011 0 0 384116.1793 399406.9367 660122.7832 387444.0411 262680.013 471969.7611 762658.3692 326716.3513 0 689250.3188 946372.1074 438585.5511 322345.7101 388496.0166 613430.7386 397741.1173 0 0 0 113889.3644 0 175820.6022 447.2931_229 - - - - - 447.2931 229 4 447.309_120.7 0 0 0 0 116057.8968 103904.2798 0 0 141154.2649 0 0 0 0 0 0 0 0 0 101529.2712 0 0 0 0 0 122723.3867 98658.91446 0 0 0 0 0 0 0 155771.9454 131401.3272 191481.3759 0 0 0 88616.94445 0 0 0 0 0 0 106846.8945 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 83476.23781 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 91753.69734 0 0 30511.08667 0 0 236319.1287 46588.31657 0 0 0 0 375200.8532 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104766.7611 193482.9428 0 0 0 0 0 0 0 0 0 147872.9365 0 0 0 0 0 0 139353.348 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 0 0 0 447.309_120.7 C08890;C08896;C16495 Convallagenin A;Digitogenin;2-Deoxyecdysone M-H;M-H;M-H Multiple NA;NA;NA 447.309 120.7 3;3;3 447.3303_275.5 12087248.91 15072327.06 7411522.028 7234610.823 9923855.607 10256605.66 20075725.4 18754399.03 17879829.02 18531719.44 21051168.51 21541082.3 23970279.66 22587284.89 23943201.07 29055454.32 30645803.49 26367773.05 31544420.1 26048010.08 25420794.47 21480586.8 22422194.78 21380325.31 11758202.99 11442940.99 20861325.16 30591644.28 23851295.92 25103931.4 22261632.45 24361688.6 23434941.87 24094244.65 22062784.36 17693454.75 21328432.42 22641631.11 22202551.77 23383026.24 20703912.33 24260336.23 25845547.78 21874909.18 11652240.31 10823214.38 9339622.932 8718238.033 18913539.89 27689560.95 14710838.25 14479987.79 13486101.11 13966676.61 30018565.9 37721804.08 29710806.58 26772483.34 27127717.25 26786541.49 24899811.1 20193904.21 23273609.4 22790078.77 20784333.14 20230778.54 18811365.48 22352521.7 20591865.65 17237855.22 21202554.33 16401271.61 8859180.427 8058550.649 16145566.11 25014697.44 17570776.55 25089221.98 21922493.91 16597182.6 24017845.89 21192165.89 18648702.22 18611182.67 17975148.04 22387657.78 16813640.45 18157105.74 16718208.39 18295339.74 17585971.26 23668537.05 9247719.582 9012162.635 8560891.59 9050351.105 16849332.13 20467960.19 9895998.836 9318952.865 8488323.557 8807581.603 21435789.99 18795763.19 23664744.21 21121001.66 17294393.74 19838519.71 16660309.88 21493492.59 24043123.7 21684760.56 18518118.41 22488826.04 20141789.53 23466528.21 22491384.14 17616559.95 18030998.41 19042076.27 9052083.83 8753928.155 19404083.76 21120109.3 33083491.89 27984837.66 21951803.94 23696381.61 27905168.18 36345697.18 26546272.92 25221831.75 23856370.16 21677488.59 22408913.09 21962129.89 20469128 20221448.01 23364851.27 21417660.78 9562133.916 9407641.215 10607568.56 11403507.87 21901936.24 15847057.89 9217084.159 8956142.363 10080450.76 10306491.53 23019646.1 18729725.27 16939302.14 18811588.66 18824067.43 20228530.65 18726090.34 23042624.5 23967178.16 21695953.34 18389450.61 18327837.45 20315262.62 22127919.85 19902066.44 22684271.64 22279788.85 10568231.39 10355886.03 23648224.13 30694896.17 23707835.64 24792440.45 25423077.06 28040498.12 27074259.37 23874874.03 23386727.77 18931883.66 26198531.4 24016930.37 22875424.44 23559072.3 28900913.61 27001354.05 10816360.02 10738736.32 11738060.99 9750095.871 18475575.84 16433851.23 447.3303_275.5 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-H2O-H Unique InChIKey=KUTXFBIHPWIDJQ-LKUDQCMESA-N 447.3303 275.5 4 447.3455_246.9 3896663.451 2667389.843 738170.8147 1242025.791 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 1009349.533 0 0 0 0 0 0 0 0 0 0 0 0 2478896.381 2682630.128 1932679.407 0 1278815.692 984920.6443 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1982000.856 0 0 0 0 0 0 0 0 0 0 0 0 0 1984930.38 2452389.37 929801.2984 1000690.268 1050866.159 1381151.542 0 0 0 1934913.536 0 0 0 0 0 0 0 0 0 0 707425.644 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 2311359.588 0 1835035.443 1090194.953 1041469.817 1150396.786 0 0 0 0 1164174.011 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1571274.537 1660807.357 0 4924094.459 447.3455_246.9 C15791;C15793 Teasterone;Typhasterol M-H;M-H Multiple NA;InChIKey=SBSXXCCMIWEPEE-UHFFFAOYNA-N 447.3455 246.9 3;3 447.6326_278.2 2788757.299 1808091.327 968496.8997 713937.5971 1238249.594 1146149.85 2903416.866 2830083.255 2701689.253 2654915.491 2218988.355 1933307.203 2747897.888 1558200.059 0 915344.5319 1185286.366 1936656.701 2926392.798 2635450.686 2572267.591 3177277.339 3127384.485 3852780.732 2001165.497 1417131.094 3059891.862 1641315.65 1383195.643 943231.2271 2295622.175 3281787.536 3547821.622 2632425.592 3352778.677 2331394.864 2955886.611 2738572.71 2641459.035 3258001.741 2465171.333 1260995.692 2253119.538 2105494.292 1096542.425 1258692.768 346909.3125 339159.1554 1139579.239 1459457.801 1216404.576 1228683.165 1340085.409 1719339.626 1675178.724 1497954.065 2126123.682 1742992.508 1906006.742 2189225.586 2371343.673 1899161.059 1924941.594 0 0 3628536.035 6063823.702 2329468.109 2321811.119 2336017.362 2710081.722 2106054.034 1669063.907 1314073.635 1985997.024 2270887.437 2146373.157 1770160.973 1700335.403 1731116.867 4051711.796 2162453.918 1541682.991 2128510.864 2148365.509 1915088.563 2179605.763 1687111.683 1490367.677 2324030.776 1449929.49 1704204.98 1256942.147 1133115.929 3380108.699 2551271.87 2261388.646 1316791.679 3700327.568 1601987.07 697941.608 955761.3309 1964691.557 1453574.719 2035141.246 2572526.837 1641921.421 3055724.079 2054335.77 2296307.833 2382147.027 2315289.515 2425511.542 2104034.337 2484596.295 2505750.509 1843482.624 1830196.117 1848821.652 1485920.209 1068200.717 1129318.226 1945194.891 2037841.116 1539285.078 1143249.962 2438070.931 2886770.976 4788799.468 2710555.509 2160510.639 2173755.143 2366931.537 2407207.916 1901340.099 1855962.241 2457846.09 2128808.261 2130777.13 1428103.678 1211659.484 3077932.969 1461307.239 0 0 990257.644 1009451.463 1096600.368 1194117.831 1557723.725 2103290.022 2236773.153 2220516.751 2186102.321 1698214.287 1994571.617 2104463.503 3141911.316 2482815.784 2408632.434 2357539.582 1990066.913 1934618.364 1511692.753 1527124.374 2015534.442 2137294.596 1284478.179 2848716.266 3055858.346 5427077.176 2580998.208 1928453.96 1428415.184 1441591.75 2328531 1843119.337 1923953.985 1808141.481 1979614.727 2201095.703 2422518.899 2222134.89 2810383.027 0 0 1353259.735 3903056.215 836231.6816 0 1373278.505 447.6326_278.2 - - - - - 447.6326 278.2 4 447.8448_144.2 0 0 0 0 0 0 102244.7957 0 0 0 297717.3779 0 0 0 0 64446.91585 0 0 0 89171.03444 0 0 0 0 0 0 62059.028 0 0 86451.93435 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183475.2191 0 0 0 0 0 0 212156.7466 0 0 166122.5716 0 0 286001.0497 190743.8183 0 0 0 0 241766.7806 70416.39582 174030.1856 0 256679.6474 0 0 47849.97282 0 0 0 0 0 0 0 0 0 0 0 0 84290.84221 58518.33689 0 0 0 0 0 0 0 0 0 0 0 288441.1375 49788.43541 398900.0955 0 62622.48164 0 130894.9781 0 383443.8262 0 0 0 132502.6436 175980.1478 111770.1682 0 143293.9356 115873.0181 0 192706.2216 123122.8084 128495.4627 0 65673.75334 0 0 82661.50391 61750.35571 0 0 201645.9021 0 302583.9572 59948.81943 0 90631.63601 0 0 0 0 0 0 0 187564.9782 44020.40509 0 0 126807.4609 311456.545 305764.7367 0 33938.48684 0 383097.2306 0 97356.08161 51997.13014 0 0 0 0 139018.283 212425.4789 70065.0332 72474.8165 45399.12775 0 144979.0452 99701.88836 135813.9839 55264.14306 0 0 185214.1206 96114.1509 298305.1554 68529.31546 0 0 171038.966 79480.10819 126045.3543 0 0 0 85325.12344 447.8448_144.2 - - - - - 447.8448 144.2 4 447.9106_37.8 0 0 0 0 1921858.616 1485938.73 0 2892808.081 0 0 0 3055757.542 3010373.039 0 0 0 0 0 0 0 0 0 3695041.991 0 1737437.313 1332108.074 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1229319.128 1258312.507 176134.5966 207677.1961 0 780599.9279 591667.4424 275869.6593 1526803.237 3140967.74 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2175537.62 2935983.961 0 0 0 0 0 0 0 0 1833799.64 0 0 3530722.769 0 0 0 0 0 0 1170861.422 2600486.766 1132348.2 775439.7775 905462.1693 954730.0007 975277.5151 925357.189 3421472.526 1730737.66 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5796871.139 0 0 1429382.317 0 0 0 0 0 0 0 0 0 0 0 1448821.764 1504683.548 1413069.625 1122723.947 1011313.678 768346.6141 653768.6229 596248.5498 2505954.527 2694674.109 3103927.176 0 0 0 0 0 0 0 0 0 270708.5714 0 0 0 0 3260750.156 0 392455.7172 769859.6442 0 0 2655111.68 0 0 0 1757360.596 0 0 0 0 0 0 0 4199613.375 0 1387324.78 2420499.729 1629176.84 1097343.406 953577.7412 0 447.9106_37.8 - - - - - 447.9106 37.8 4 448.0613_223.4 0 0 80949.05205 1133063.815 102666.2938 0 0 0 0 0 43999.0759 133268.4493 0 0 64947.35158 0 99760.39404 0 0 93112.5226 0 0 0 135615.5011 73828.3233 75691.42512 0 0 111433.2224 0 0 0 0 0 114309.1446 0 0 0 0 0 0 0 0 0 0 0 71041.23373 138190.8225 287483.372 0 0 0 0 0 0 0 0 0 0 160554.6387 0 0 0 145459.2861 0 0 280029.4221 0 0 0 0 182887.9935 152731.1106 214274.4216 119838.1912 110950.8479 171165.1359 453747.4403 124530.7563 0 12308.6977 86281.75523 0 114559.1053 68446.18808 278867.3229 0 220527.1959 46629.7198 42801.41755 375240.3852 210514.1621 0 0 260053.6903 283607.6372 559975.1678 0 0 0 0 0 110174.422 117793.3225 82511.60357 697780.5865 0 182320.9958 84608.90418 68210.45194 0 0 132469.701 0 0 95181.41639 150663.9492 0 0 0 0 0 72214.13169 174006.7757 0 0 0 107414.2522 145750.3995 0 0 76206.46957 200139.072 196711.3071 57147.71895 0 94364.80182 599527.8658 167237.5703 71399.40744 0 0 0 42851.9232 539070.0332 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 46382.94933 0 0 0 0 217971.6705 110802.9041 128452.0857 0 0 439474.6214 123033.6429 0 0 0 0 0 0 0 17340.67882 37118.62822 461084.1234 0 448.0613_223.4 - - - - - 448.0613 223.4 4 448.1338_63 220715.3753 1435557.94 371980.3919 361356.333 140732.7752 0 59065.22401 0 31811.97298 223447.7539 310329.716 238094.0757 55366.55085 88745.39812 25279.41671 108817.1471 38426.83973 0 97450.52744 31114.63001 38022.58806 39131.60124 82346.61112 196336.6328 43804.57627 71088.56126 0 225736.4331 126425.7045 255483.8451 209783.1526 147679.7101 113983.043 175192.139 112272.5392 255343.0105 47614.1743 124770.0743 100355.2988 79986.21942 150548.9196 99456.83095 196724.752 0 48961.52286 67454.18213 342187.5266 281924.4714 1366506.621 1393916.958 443016.4338 381737.441 48014.79009 51482.18759 208225.1562 22224.10333 0 0 0 0 0 0 0 82628.57547 0 147015.4012 202033.4873 87703.39142 254813.1468 0 177191.6731 88913.87271 63004.38019 117858.4199 65241.23318 275949.5586 27718.47675 171350.5206 104698.1239 65153.50574 103259.0792 86308.40713 289970.2129 171570.4293 42635.09178 76591.31477 51113.96839 178402.1544 57530.6601 252872.1281 0 50582.29291 152828.6226 101079.6621 297031.2882 245154.4739 1299120.182 1354797.897 332858.3097 370719.6113 80291.39784 135019.9212 91662.60211 33253.87886 227144.1637 121864.1358 590978.9238 77005.41552 62676.78157 57520.7169 66579.96858 0 96463.20977 173329.0212 63135.98004 43985.99013 0 36864.53776 96004.0113 51394.27055 60377.59716 127806.3555 119575.4395 55038.67391 78353.82653 154594.9091 81098.75722 196566.1967 535750.6173 0 125537.4956 523826.9613 54043.21188 34473.92406 39720.05 0 268437.3697 48916.10362 86237.03764 45638.32942 128287.8983 102280.9398 287248.5468 188670.4454 1264046.234 1438412.418 419689.0971 360857.461 64245.81067 62408.07348 54289.62699 70657.7869 0 234167.1228 0 0 0 204642.3098 161227.2468 0 216046.766 179413.04 180195.9113 131022.8416 235596.8681 134758.6279 182613.5094 79302.48374 69122.79149 200190.6654 108111.4386 63976.77257 48972.72453 58741.66557 98040.54413 194063.6922 51615.01376 87065.36632 122948.7421 125735.1096 103252.1965 62747.47539 39718.60219 56341.41208 193482.6487 89674.34607 57379.72177 245266.472 362464.1999 1338364.933 198738.451 448.1338_63 C17391 Sakuranin;NSC 407308 M_[-0] Unique NA 448.1338 63 2 448.1719_179.5 484876.6556 355128.5037 0 0 0 0 588260.0766 747721.4821 617201.5703 618487.614 798606.5349 763215.7875 992049.0824 705110.055 612153.9072 851795.5129 671593.1043 887631.7504 1161507.967 756765.8658 1139598.47 498071.0433 1150793.83 1143683.354 17959.3006 0 917099.5502 1317092.54 899430.5586 426798.3071 1160689.12 1174376.418 1085201.927 1268300.689 1299286.294 559622.4779 631001.0765 945128.023 640576.4417 587265.5718 230753.6167 251224.7877 0 91617.44585 0 0 0 0 42720.56782 426349.0906 349449.45 269936.0288 247626.8097 275730.796 1194117.998 590360.9783 469405.3177 374861.8235 387499.1416 436960.0997 453615.7407 398804.7389 406363.9249 502590.3312 461501.176 559938.7288 609997.1797 629697.7403 608817.3374 482518.7594 839694.9728 436266.625 335917.0061 340822.1036 417856.3639 871318.8887 417344.3863 659834.9391 558168.2973 479502.7903 630272.5181 554480.2323 3077651.838 2175279.581 409845.3282 540166.9056 445194.0539 505996.9087 524737.4277 588579.1892 497535.8048 504661.8474 313325.8542 319254.907 366277.1234 317234.6107 514030.214 386831.0287 82283.15049 0 0 0 525994.5285 650367.2452 1302752.685 876408.7992 1642576.578 546053.8428 312976.4733 600185.9403 585780.4821 432252.1164 302097.7078 690948.1426 663933.5917 797102.744 473191.681 395838.3024 623982.1796 453297.1598 123140.3186 126319.2495 864023.8736 643668.2861 745048.7355 710239.2304 1017211.748 562827.5955 1900325.044 403674.4548 677081.2911 2015565.075 529463.6648 492687.5484 410192.8686 808672.1863 849999.4993 407711.8848 727915.1039 522657.469 0 21983.43036 201840.2141 113253.6437 578219.9945 526126.7586 309421.305 228847.8628 234147.7052 260012.4293 724908.1733 572127.1517 772400.9754 3248518.84 556340.6016 665404.4797 347902.6601 293327.0937 1011854.192 577340.2438 665680.8704 516405.1691 569102.4891 887226.6922 635634.9802 999685.4351 651015.5184 368203.7601 390940.9315 325804.0117 436224.6253 526496.9608 600931.3012 392266.9008 583872.2442 565833.2106 362483.7836 461153.2524 476876.505 632078.7194 541328.7525 445842.8206 364140.1104 534468.4121 856432.8322 180862.8028 193629.2295 335137.9986 125031.3734 354618.2484 657869.8065 448.1719_179.5 - - - - - 448.1719 179.5 4 448.3026_56.4 44143635.11 125267242.3 63738025.83 66403124.23 0 0 0 0 749744.0974 0 0 15790.84613 0 0 0 0 0 0 0 0 0 0 27779.1394 6397092.017 0 0 0 0 0 144281.7997 39872.06572 0 0 0 0 0 0 0 0 687897.3725 0 0 0 0 0 0 61224678.42 68573108.64 148850782.6 129450183.8 74358040.07 74266029.11 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 61129206.45 66012896.69 112839661.2 108495648.6 75436545.53 75904614.8 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 76561562.45 69717436.12 111101245.5 134855945.2 81552678 80301681.82 0 0 0 0 4354616.902 0 0 0 0 3859112.563 3114041.064 0 0 0 0 2689019.692 0 2641861.257 0 0 0 0 0 0 2697839.478 0 3482313.527 0 0 2671668.336 2745345.694 0 2766600.067 2778815.803 0 0 0 0 0 73344725.36 80371284 130879506.4 65684767.67 448.3026_56.4 C05464;C05466 Glycodeoxycholate;Glycodeoxycholic acid;3alpha12alpha-Dihydroxy-5beta-cholan-24-oylglycine;Glycochenodeoxycholate;Glycochenodeoxycholic 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1473153.781 693959.5814 934919.1861 2923635.089 257715.6501 1531776.84 315174.4812 0 291030.1254 281650.4183 295074.4139 328226.8347 0 257006.6339 0 1192650.882 0 2143239.298 774124.8383 291601.8485 563370.8265 638781.6733 0 266121.7036 291351.8025 453709.8771 304809.8451 285845.9282 736607.3362 337478.3131 896373.2016 263295.5876 276214.4064 3930214.339 242232.6998 293294.6882 0 0 309225.1124 263065.4392 736619.7169 884990.6951 0 0 0 270745.232 448.8289_20.5 - - - - - 448.8289 20.5 4 448.8291_125.2 0 0 0 0 0 0 0 0 0 0 0 177928.9438 0 0 0 0 0 0 0 0 0 168749.7206 0 0 0 185582.5064 0 0 0 0 144120.7977 0 0 0 0 0 0 0 78889.91729 0 0 202680.9824 0 261526.5033 194679.7772 0 0 0 0 0 0 0 0 0 294299.4858 0 206490.6325 147762.001 0 0 137786.9436 255091.4679 141358.5847 226942.952 0 0 222636.3323 172557.5975 237960.0944 0 209654.9705 188187.6515 0 0 0 87211.50254 125138.3484 0 0 0 0 65519.55592 0 173472.8076 151657.4481 0 0 0 121084.8676 125559.2962 79832.39168 336589.7701 184083.6652 0 0 0 0 0 0 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6694489.496 7334084.583 7122850.484 8948647.348 9466341.75 9573608.402 7976978.505 8406048.082 8373104.257 6055425.294 7152934.355 7802070.538 7940683.165 8453212.287 5346803.99 7001615.353 7997062.366 6435178.559 3014188.639 8566017.805 9605917.094 8884815.719 10304483.48 6605768.956 6581560.809 7320596.165 8486869.153 7880443.081 24875912.34 24801779.46 19356139.96 21137317.96 24341031.69 25736139.35 8939332.648 9222048.211 8561749.665 7583363.58 9474153.911 9728033.619 9266963.793 6013890.102 8705719.377 9310956.852 8920145.986 8191930.144 8488618.518 8660011.724 7633467.827 8184773.733 8234994.869 9020649.933 7762201.547 8315956.642 9110050.027 9284824.308 6940394.381 6692438.58 8593632.396 6595218.84 6516841.228 7554625.241 6856812.929 7182593.539 5028125.774 6459536.332 6604997.192 5741329.07 7150335.6 8340357.801 8248735.193 5396723.445 7691564.794 6771500.414 7631522.36 7708302.59 25962325.62 23917134.32 20520817.44 20489595.31 24570747.13 24972022.67 9748025.213 10340705.59 6885532.377 7764855.024 6560334.358 8873117.119 7888729.268 8912812.785 6060634.376 7467414.245 6868387.463 8562151.154 7698034.19 6058430.952 8788264.416 8234146.209 7960038.166 7889607.235 8357990.92 8658401.699 10764050.37 10818066.05 7051938.425 7590240.065 5073771.846 5575274.629 8915943.291 7675212.826 5850412.478 4270394.47 7530957.549 6691258.34 7652591.452 7353467.93 5565023.121 9233834.12 7978643.362 7798433.811 8230203.864 8449832.69 9036310.482 8348410.325 25292019.34 25617014.16 19334400.98 21142228.05 24026714.8 24966269.88 9288630.631 9197781.334 7212754.887 7947731.933 10601393.28 9579704.529 7772962.072 8055712.931 7857956.974 7346896.366 7247883.528 8001872.852 7944857.415 6679108.224 6219956.87 7387665.119 7647117.047 7700231.608 7398473.982 8906333.979 9800647.25 6871198.135 5597778.484 7448124.013 7885399.594 6959642.654 7282524.6 5537474.224 7331228.346 8709679.915 4002595.312 6300157.126 7404839.611 6459240.813 7546102.064 8808360.791 7376131.711 8805467.147 9214557.407 25225144.77 24172937.88 18773049.02 9344909.528 448.8366_30.1 - - - - - 448.8366 30.1 4 448.8441_272.2 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 586505.4303 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 425762.89 669937.2677 0 7822353.763 6151121.718 4254832.492 1993420.228 1317930.345 2639172.393 0 1846511.022 999900.5898 1957835.768 1468866.066 1202024.722 761262.8605 991604.3047 1799466.949 1776631.809 0 1413933.077 2227324.633 0 541098.8048 681245.3221 1309732.732 0 411804.1438 908329.4592 1049790.415 2563631.606 1803120.845 593765.8959 1297890.227 0 0 0 0 0 0 0 0 0 0 0 0 1178555.225 2339241.118 3687660.059 0 2699019.592 0 0 1324648.9 2710476.638 2867736.545 2133053.634 1266536.621 3240410.096 5873830.535 1773575.961 1531471.576 1988794.115 0 459947.8866 676022.1419 4370204.938 4369753.737 0 3253578.739 1623144.889 1880088.962 0 1701018.302 0 2472659.416 1275391.774 4349532.626 2670520.418 2571222.692 3113419.668 1333348.205 0 0 0 0 0 0 0 0 0 0 0 0 0 1978012.989 0 0 1638500.932 0 1406550.853 0 1138088.625 746997.7227 0 574516.0933 1711307.009 1857787.274 1442160.242 2425753.921 3610118.643 2087766.382 5276918.371 3088476.561 1730003.019 2422746.844 3068545.615 4082216.424 6304327.646 2985038.825 2203980.542 3169575.147 1228336.068 2159272.518 1435280.52 1906941.544 2393830.267 0 0 0 0 448.8441_272.2 - - - - - 448.8441 272.2 4 448.8478_156.3 0 0 0 0 0 0 0 0 0 0 0 264416.8557 0 0 0 0 0 634634.2941 0 0 0 190286.8626 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 440549.5385 0 0 0 0 0 0 0 0 0 0 0 0 0 458371.8078 304209.9995 608924.6293 265275.6318 303088.5638 367386.553 501802.38 0 345287.6179 646199.6406 491584.8547 0 0 142539.1626 0 312181.062 243403.7319 0 316681.1702 126099.8708 568520.3095 185967.3927 170163.3 52428.94625 299595.7491 766398.436 509691.7786 0 247786.4188 150754.5926 0 179043.1284 140858.4144 172003.4726 0 434976.7103 136459.4883 315775.2151 177129.4113 510412.2331 557759.3985 0 0 0 0 0 0 0 475899.588 0 0 0 404481.3958 0 377439.1663 340923.6884 213096.3515 0 301863.2049 323837.5581 566846.9924 147970.6653 478899.6473 429934.0264 134525.9934 419586.7046 0 377948.7851 0 0 152894.7503 429941.7479 0 316631.8564 138468.5901 0 0 74630.335 306192.3914 695340.4371 674274.1321 344703.9622 0 0 390182.2115 184044.4735 73701.18143 0 0 136045.0694 0 0 0 0 0 0 0 0 0 0 0 200640.7652 0 173641.0979 0 0 0 0 333759.7762 0 0 318337.3252 0 0 280070.2031 0 0 0 0 0 0 0 0 0 0 0 0 104604.7845 0 0 0 0 0 0 0 0 0 0 0 448.8478_156.3 - - - - - 448.8478 156.3 4 448.8755_25.9 4723224.492 0 0 1548787.856 3028990.866 4099794.578 3769421.649 0 3806472.122 3914990.719 2846213.438 3126996.103 3874618.129 3352431.503 0 2811599.246 2827681.215 4315831.131 3442458.862 4218445.095 2928332.781 4814063.401 4172906.761 4971027.708 3584334.621 3446253.703 4472006.709 4283890.048 3632416.822 4657191.31 4733200.622 5127633.397 2636380.529 6048355.958 4077323.135 3815586.17 5287096.161 5583366.512 4446758.529 4954891.946 5539961.262 6331355.308 5060750.008 5661484.225 5204959.819 4216557.222 0 0 0 0 0 0 3424255.619 3768235.602 4967651.569 4259294.198 5363633.176 4166919.79 5249446.257 5389360.395 4432942.012 5523289.658 6225944.189 4040029.012 4281693.833 2303382.891 3925244.675 3651570.494 2598122.298 4681990.347 3251867.692 4469446.204 2943184.302 3174539.05 4770369.761 4331957.142 3205823.769 3544284.543 4082238.103 3225265.14 4413736.561 4752362.437 4322051.385 5522432.441 5145758.394 7211977.323 2448403.687 2735511.721 3387646.848 4185544.294 4124622.178 4473061.585 4565273.361 4385139.6 0 0 0 0 0 0 3709729.421 3459618.945 4502740.454 4444976.761 4322757.196 3348067.246 3941478.468 4746534.61 5821979.037 3487499.859 4529546.712 3222502.496 5142695.25 2939188.48 3003940.154 2819352.969 4939649.393 5123194.938 2772130.047 4916177.465 3619605.722 3343338.486 3765853.992 5170262.271 2807641.656 3998810.218 4312495.493 3990368.556 5645701.445 4494941.053 5302074.14 3994245.642 4421599.364 3825794.136 6538358.828 3781062.915 4669332.117 4171988.223 6156066.956 3954560.24 4365856.532 3991493.417 0 0 0 0 0 0 3384610.098 3773941.34 4829462.301 3575052.645 2621819.457 3865928.692 4883922.081 3994969.777 4435565.615 4586841.522 3837940.503 3977105.151 5395051.442 4737618.548 5412934.459 4599606.609 3950685.208 3852259.36 3935580.272 3341801.434 3594583.338 4213787.879 3334678.59 5027867.767 2418803.55 4773955.458 5530394.858 5536203.787 4434519.335 3671947.418 5468430.737 4041314.822 6147089.345 5017667.514 4220382.887 4648448.014 5707990.149 4232525.84 4419296.624 0 0 0 4406020.527 448.8755_25.9 - - - - - 448.8755 25.9 4 448.9291_111.9 1190313.742 0 397260.4064 427200.0389 0 344586.9325 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 362418.8805 354948.9532 187661.6903 147913.1956 441056.3459 427954.7901 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 459807.9159 506202.4654 0 189882.0846 267919.8442 281781.9676 0 0 0 0 0 0 0 0 0 0 0 0 162907.6638 0 0 0 113228.5235 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 117255.9591 0 0 0 0 0 120665.0284 0 0 0 0 241119.7391 190103.9033 0 300689.9696 259223.6819 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196142.4081 0 0 863737.9723 448.9291_111.9 - - - - - 448.9291 111.9 4 448.9866_41.5 0 7519012.179 7700368.26 7339422.239 0 0 0 0 400098.8022 193426.8962 124057.675 0 0 0 0 357533.3401 0 0 0 0 0 222916.4301 53267.80551 0 0 0 169820.4018 0 0 0 439463.7764 0 280568.1224 0 367437.8904 246797.5053 256523.0643 238098.955 248924.6502 0 557202.9323 0 0 0 0 0 5982587.397 6464623.951 8405541.293 10617008.06 6795252.925 6678501.626 0 0 0 0 0 292886.6474 0 0 0 373663.4604 986381.5996 147228.1905 0 695080.4524 0 297444.0895 91133.1171 0 0 0 0 0 151076.1408 458092.9975 346440.9979 0 0 292253.6693 0 0 0 531843.0583 0 0 290654.2983 645716.0458 307863.8825 338910.8774 0 0 0 0 3746760.495 4970610.386 5998883.501 9460388.501 7785380.992 7608187.058 0 0 697032.0692 0 780632.3451 869869.9771 1225193.675 606196.1921 0 447735.655 0 0 898253.4312 0 438469.9345 337640.054 0 0 1407067.385 0 0 0 1101266.294 0 0 1048982.799 433104.1309 231931.549 837723.6251 0 241192.9197 162423.7312 504085.9135 459827.8212 0 577242.6019 0 485275.1523 457302.7554 651111.106 0 0 5109613.523 6273146.547 7521298.324 8357083.67 6259225.502 6706409.812 0 0 0 0 0 0 0 150915.6938 0 0 0 0 0 0 0 0 207159.7741 0 0 0 0 0 0 159086.6956 97931.0359 0 0 0 0 0 0 0 0 178488.8287 0 0 247379.4948 0 0 4141164.176 5188628.152 6656758.036 0 448.9866_41.5 - - - - - 448.9866 41.5 4 448.9951_35.6 0 2658016.785 3758761.872 3458871.983 219777.5298 205434.6689 41612.54597 37998.00708 0 59682.4095 113076.4448 312668.0909 0 77254.03542 61004.30904 95452.06131 0 39053.15905 64696.9549 0 0 37327.85691 49004.52891 0 50897.62596 76890.90873 42190.30601 57981.04128 41499.69618 38468.96516 0 37344.07022 111966.2191 40592.13681 0 0 0 0 0 37966.35253 0 0 148532.8966 0 448139.6958 114605.9005 2461230.556 2747299.884 3210061.487 2069759.351 2976015.48 3194982.89 0 0 0 0 0 0 1687706.584 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 103171.7316 0 98633.76572 0 0 0 51518.43226 0 0 0 0 286056.9267 0 10129.21012 14714.7966 0 0 0 0 0 1767297.031 2141327.985 1232728.964 1572446.455 3070715.623 2110097.497 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 89195.33911 0 0 0 0 93294.61971 0 0 0 0 1630069.687 0 1780165.268 2656728.573 2675859.757 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 723733.9301 1694657.946 1394744.143 0 448.9951_35.6 - - - - - 448.9951 35.6 4 449.0409_188.2 0 0 0 0 0 0 0 0 0 0 0 84500.84886 0 0 208002.2017 0 0 0 261644.9823 0 0 0 0 134632.7712 0 0 234158.0139 123099.0757 0 178849.1463 0 0 0 198366.7195 0 232844.1958 0 0 0 0 0 0 176711.0557 0 319017.0809 0 0 0 0 0 0 0 0 281439.0131 194700.459 152143.334 316389.052 0 119401.3489 144265.4298 226653.9686 181055.5808 0 0 0 128747.7963 320940.7703 101224.7011 98172.75876 249128.8458 0 314972.6977 0 0 223815.0134 160169.3418 198864.2868 420746.4976 161739.2403 92440.03997 241759.33 332526.3028 97971.86173 195520.1673 118629.598 331068.6406 0 0 287789.7371 237974.1236 156808.0946 276932.0281 110392.0136 131927.8936 0 0 0 252508.4348 252068.2406 0 362874.2998 214409.7668 357260.1728 256428.0376 0 0 176363.7792 219149.9343 106461.13 110980.5755 213939.7502 132494.0144 216210.1876 223877.78 201794.3209 249621.7256 334814.2009 104144.441 112666.8851 280200.6635 196243.7676 232159.6798 157628.117 171207.1684 177931.6918 203858.3224 103910.5042 226813.7766 276414.994 349485.9695 175688.0411 115471.6271 141184.6787 318233.0791 233748.1288 167324.5312 366932.4789 184791.22 164499.7885 347002.1317 167172.7401 247828.4479 0 280924.6177 0 310115.1309 223943.5567 237204.5598 0 154463.4393 392024.5432 316165.5749 361187.8796 166193.8416 220533.937 0 435101.7637 291530.6746 286552.4872 203702.2632 167890.7017 106845.1305 110399.7646 138062.6967 243934.7073 216686.8069 174239.2613 214563.6758 221333.2979 225015.128 191914.5679 108865.4631 124888.3185 249684.8427 98999.27686 129778.2363 225242.6553 0 130744.1307 208066.8123 243618.3621 293661.4813 211405.7067 182940.6724 74752.26949 159754.8194 152201.8729 245259.574 178070.9031 516242.1064 309965.5933 449.0409_188.2 C04712 (7R)-7-(5-Carboxy-5-oxopentanoyl)aminocephalosporinate M+Cl Unique InChIKey=UKRMDFPJXIVYCZ-PJMYMDMSNA-N 449.0409 188.2 4 449.0525_43.3 0 0 0 0 0 0 449581.8739 0 853475.2202 672166.201 0 0 0 0 0 688490.127 0 0 0 0 0 1122337.496 487122.4459 0 0 0 636610.6607 222717.4286 0 0 1119043.383 0 677030.6488 0 745167.4082 569204.5187 874584.526 914676.7452 877187.2038 0 1524437.029 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 909490.3396 0 0 464922.2975 785481.2785 1284533.163 587399.6697 0 696151.8545 0 726507.3915 381173.604 0 318410.0487 0 0 0 340937.7871 782908.4594 658370.1951 0 0 837308.1932 0 0 0 989954.2446 0 0 689339.9534 990636.6622 735673.8835 1094111.363 0 0 0 0 0 0 0 0 0 0 0 0 820938.1653 0 673141.6183 1199223.337 1231392.997 675713.2732 0 665953.0729 0 0 901016.3796 0 611297.6395 505836.4888 0 0 1267739.234 0 0 0 1128384.306 153187.5024 0 487163.6268 560544.2603 584551.2127 1394653.241 0 811451.8112 555227.7284 820616.0331 525367.0194 0 988407.7375 0 522395.5694 504845.4427 939411.9034 0 0 0 0 0 0 0 0 0 0 0 0 331484.5031 0 0 710056.9306 0 648714.5853 0 778369.866 0 810101.9347 0 584634.601 719294.6351 0 324304.5693 0 0 876665.6875 0 1147634.808 634259.4608 0 0 0 0 751065.6926 1440307.438 340178.3571 1021178.83 647897.5912 634891.2578 953568.5804 973240.2388 0 0 0 0 0 0 449.0525_43.3 C06928;C08145 Cromolyn;Cromoglicic acid;Diethylstilbestrol diphosphate;Fosfestrol;Diethylstilbestrol bisphosphate M-H2O-H;M+Na-2H Multiple InChIKey=IMZMKUWMOSJXDT-UHFFFAOYSA-N;NA 449.0525 43.3 4;4 449.078_92.3 178123.4207 267204.2548 189393.0634 225537.3682 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205925.4484 175734.8047 307724.9078 143848.3016 81002.20181 87742.84179 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 103903.9193 158457.2312 172886.0954 168010.5157 135677.5989 124628.0206 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34521.02224 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145405.1424 59070.30284 123926.9684 49615.22947 43314.36605 31562.97772 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15886.23068 0 0 16410.74091 0 15650.64344 0 0 0 0 0 0 0 0 0 0 0 1431475.634 59639.65208 71253.78303 449.078_92.3 C12092 N-Methylanthraniloyl-CoA M-2H Unique NA 449.078 92.3 4 449.0943_195.8 532775.7196 576197.0515 374922.5576 477719.2522 680314.4345 634452.6314 595226.3176 551267.3692 542799.7302 549347.9879 400318.5765 391217.4669 564108.9443 347376.3602 566434.7355 508712.1733 520127.5773 420594.2333 571882.4674 618998.9963 430467.0617 472277.5561 584211.8625 683676.226 604999.1243 583743.945 591943.9973 616524.0348 422313.2838 652565.7508 484434.7875 624392.6935 595839.3814 481929.9345 647284.4342 682522.2404 657509.063 493172.0251 670877.4764 608342.0899 615988.4303 447185.6261 538190.3984 586909.5733 568775.4724 580970.0682 606158.2835 592627.7661 635001.3135 635251.0642 356628.6017 586098.564 881751.0861 750207.1473 733404.9365 651087.9055 637945.5402 631498.3057 668749.8504 705908.8676 641270.7448 702594.4578 614819.8503 332176.2998 361631.4443 411475.3944 525347.75 447799.737 463970.0626 482246.9294 473976.1334 515462.7358 530478.7817 580347.5984 508243.2828 537781.5093 475516.7152 505364.1375 444146.8311 504869.8868 500224.6242 542199.6943 378544.1098 590776.5968 593565.5278 569309.8467 452790.821 550894.1888 596562.6456 583122.6504 589269.5562 573812.8485 576272.9216 466811.8114 341744.0219 619617.7833 538223.7134 510850.8962 507036.973 494888.8211 620676.333 658322.3352 479054.0185 613179.2409 542304.2539 673120.0013 609388.9153 625188.5148 587771.5259 542474.4665 526171.7727 517925.5516 473349.1879 507146.0638 521513.5562 555152.2118 596287.5727 581454.3167 596931.6727 601803.2352 579603.2545 639615.5816 598786.6034 580062.4417 611282.5307 581927.8173 613946.745 587824.5239 568036.5333 501586.3008 500992.4908 593310.7861 531831.1488 636097.9831 647979.9844 577822.9852 679278.9902 559372.7111 631598.5673 692691.3577 533202.521 572619.5081 566652.7821 644133.9529 556020.2962 587797.3879 493293.5131 526613.7511 549528.6088 562338.5835 633118.8049 658393.4432 623205.1478 539973.1546 628770.952 490982.8434 605116.0539 635004.0511 570120.8259 553867.5603 586922.2923 554325.2129 570372.5194 575188.461 601200.9911 616872.7525 563141.3939 619257.856 576254.1684 545471.7382 528078.9453 535642.1835 517769.7917 674648.5504 655277.661 615402.6472 588035.1155 609679.0741 638862.9432 627329.8529 611676.0477 667892.4198 568685.8656 567686.7649 528471.3724 523328.2292 565602.3125 688616.3156 480326.9972 627309.2876 424006.2643 449.0943_195.8 C09425 Eupachloroxin M+Na-2H Unique NA 449.0943 195.8 4 449.1475_60.3 0 0 0 0 0 0 3601358.621 0 0 366195.481 4613079.006 9569118.57 0 1262395.058 0 0 0 3056558.678 8469842.355 0 0 11847752.75 0 14694954.83 0 0 192917.1255 8285438.221 22561000.28 17941492.78 16767730.85 13729680.95 20147452.03 11191434.89 12726584.3 16731826.73 0 872903.6446 36539.19364 441939.3515 13153541.91 4387535.089 2836728.18 2482932.146 0 0 0 0 0 1161510.91 304768.1732 258646.378 492502.9161 495558.448 19775639.19 2910963.074 1608219.94 2416781.565 2138129.258 2590287.571 2049424.203 2943382.906 3168178.265 2522867.673 2867084.612 2026759.079 6175725.748 1957404.391 9592607.553 2899685.686 37723307.35 3748877.595 468654.7867 550996.0246 3910756.058 19410380.6 2300384.384 2428736.145 1743300.467 2584177.432 2819239.784 2346735.506 38196623.82 11150666.23 2083870.063 1833815.784 2002813.856 3910256.409 3780170.52 10420266.79 4102324.318 2028896.38 555658.3848 419797.7156 246292.1716 307365.6682 1086615.393 0 0 0 0 0 797363.0327 1632130.658 5709250.906 5815637.172 36837746.59 6495132.889 3443795.023 2196939.308 2335620.202 2715973.514 3614195.099 11583999.75 2223291.741 673004.7914 3092866.349 4702414.801 3925251.415 3874153.674 0 0 4073324.952 2085023.631 2248318.922 4698104.245 7608329.635 5340306.806 20549907.02 1450472.891 6795566.565 27752661.21 4081439.692 4000453.281 3290673.379 3082647.024 14362617.28 1003681.989 6783376.908 5857939.998 0 0 0 0 0 2055128.026 0 0 1960127.869 0 3497121.838 3644242.72 2843715.209 53260389.08 3270472.3 3227496.002 2807143.348 3707459.283 5583689.685 2518167.463 3118233.979 3438998.442 4000058.657 3992429.633 5363970.956 3960159.324 4180565.002 0 0 3699015.889 3061859.376 3488523.284 3105758.611 4109909.029 3712653.868 3817269.132 2871047.076 2839687.353 3399455.477 3381189.483 3453446.023 3800503.047 3540569.247 3557168.254 6731502.625 0 0 0 0 2164625.822 0 449.1475_60.3 C09478 Auriculoside;735-Trihydroxy-4-methoxyflavan 3-glucoside M-H Unique NA 449.1475 60.3 2 449.1713_185.8 5216540.229 3875747.832 1921862.353 1879267.569 2160664.483 2537720.272 6081220.193 9212664.488 10174488.47 10293492.48 13734716.68 8190935.454 13365636.06 9993937.929 7131670.707 14274760.72 7689117.245 7928917.77 13081034.83 8926905.074 15043870.81 9400457.882 11042385.66 10912762.23 3541407.879 3577129.42 10659397.15 18290177.51 9492938.957 3454079.026 15817417.88 14158670.96 11539607.1 15398736.42 14452050.68 4654531.282 10007873.72 19646290.08 14523318.3 12975159.36 8127390.988 13155980.13 6979208.95 9541436.028 3896860.762 3829361.224 3729965.172 3408441.33 3883040.723 4915789.259 1273027.558 1329058.181 880279.7075 1166362.57 13455289.63 14157245.28 9717998.031 7414203.03 7260104.604 10259442.28 8828241.538 6320281.839 8590572.166 10341009.87 10838260.74 11627005.16 10243909.35 20041912.47 10900848.94 10254519.36 14490377.22 8881411.926 2662816.476 2584334.468 7792459.791 14268885.91 7573155.989 17716804.74 12375909.37 11933622.97 15198212.36 13615118 8480688.95 10678302.19 6685725.008 15684549.19 7481069.427 12306212.81 10359641.56 9693181.997 7243108.387 9812452.537 2703603.771 2652238.59 2949132.096 2435160.194 6953613.675 5091572.46 1894426.666 1879659.884 0 0 9503263.599 11588279.78 16849768.71 16145024.34 10954544.42 9336033.689 5966071.047 12896507.45 10834605.23 7363007.341 8981671.938 6864768.694 11782047.98 15916078.11 8315354.658 7446901.487 11785587.81 8200950.671 1620347.421 1699114.894 14880870.01 12757856.24 11491146.37 10504496.5 15836102.45 9784648.187 12829277.33 10189005.15 8812243.289 16758997.82 9287278.331 7412445.513 9251256.033 10426279.83 11480108.97 8611361.081 14307880.94 9166578.726 1521182.076 1488646.542 4488218.493 3966000.66 9925171.227 5625230.212 3679924.664 3415006.486 1199126.576 1602374.255 9888240.63 6423823.092 9721056.864 8677365.364 5728747.941 9858850.59 3427310.743 2019603.689 12948118.93 8597383.359 13905202.23 8008776.417 6845968.614 12232141.12 5797371.757 15609978.11 7097236.905 3266181.898 3249881.203 8109657.373 13161470.18 13390990.87 8844305.596 8098861.79 13690959.4 13367767.61 10073411.67 8690799.372 16125687.83 15628379.39 14351594.27 10040968.78 11217315.44 13646187.08 22938966.33 3766927.884 3820213.585 9530004.266 6697081.698 9533587.109 9345979.902 449.1713_185.8 C10658;C12512;C15382;C15440 Magnoshinin;Eplerenone;Estra-135(10)-triene-36alpha17beta-triol triacetate;Estra-135(10)-triene-36beta17beta-triol triacetate M+Cl;M+Cl;M+Cl;M+Cl Multiple NA;InChIKey=JUKPWJGBANNWMW-VWBFHTRKSA-N;NA;NA 449.1713 185.8 2;2;2;2 449.2156_50.3 0 1156673.604 0 0 0 0 0 0 0 0 0 87069.36402 165936.8272 0 0 0 0 127747.8206 135583.5408 0 230792.7789 0 0 0 0 0 0 361673.6385 0 0 0 0 0 0 0 0 324677.7543 0 0 0 0 0 0 0 0 0 177337.7252 0 1591982.474 1061554.18 0 587422.2313 0 0 0 0 0 0 0 139246.6894 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112794.9998 0 0 0 0 1001116.265 877978.5996 178714.1827 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204642.5636 715160.0513 0 0 0 0 608401.3627 0 0 0 0 0 0 65315.32753 0 0 0 0 0 202705.9134 278129.9344 1338936.724 1112243.968 116598.2841 106324.2303 0 0 0 0 0 0 0 0 0 0 748408.3272 0 0 0 0 0 0 0 0 0 0 0 259555.6802 0 0 135081.2107 0 0 0 0 0 195167.9003 0 0 0 0 0 0 0 338308.6713 348667.0354 1477938.229 385056.2061 449.2156_50.3 C17030 Nigakilactone E M-H Unique NA 449.2156 50.3 3 449.2286_158.3 0 253346.4156 236891.2602 322057.0899 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 32515.21161 0 0 0 736996.5081 0 0 0 0 0 321272.4888 0 0 0 0 0 0 0 0 0 0 143425.2004 150556.8901 207154.9457 0 231622.4197 242108.3744 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 414558.915 425859.542 125477.4021 140457.7947 317934.3185 250422.8082 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294835.2543 220470.0162 139210.1319 208125.0145 300794.2158 281460.4539 0 0 0 0 0 0 0 0 387353.2918 280233.0609 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 153849.7801 0 449.2286_158.3 C01917 Gentamicin A M-H2O-H Unique NA 449.2286 158.3 4 449.2521_91 19751983.76 26598737.21 19479325.82 19506599.11 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 18870663.17 18440678.11 27592811.47 22352044.54 24009155.23 23886823.84 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 21697242.36 22006588.5 20076372.61 21265439.53 22078218.1 21737892.61 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 20997749.44 20968835.44 20791855.5 21292820.54 20841057.62 21195705.16 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 21662330.76 21348704.97 22240595.32 25538227.16 449.2521_91 C09697 Laserpitin M-H Unique NA 449.2521 91 2 449.2725_210.4 9062325.936 4966345.751 5333958.384 5101539.832 300751.3201 157797.6379 447305.9457 656424.6686 313830.7316 687593.9062 421625.7355 386184.6957 576736.6486 426237.9736 778746.6038 546857.7296 498321.9253 603041.9925 482986.6257 501899.8392 674104.9704 457152.218 671613.4473 654244.878 110507.4283 490765.9184 810056.0209 253372.3301 677169.2267 450318.1354 381792.072 763962.6768 357064.7484 747568.3548 643537.837 361782.4548 1011497.582 530336.5785 618910.9753 513910.5492 734639.4693 792930.4293 619901.9106 775668.9971 442204.4145 316140.6889 11113030.34 9937305.123 6197529.299 3738585.216 7540704.145 6914777.019 312006.1039 464316.2336 462946.7199 838594.1807 855904.4307 745551.283 788919.1002 587296.4084 683210.6318 843827.7786 360912.0483 672290.6353 933445.5031 777345.2513 1369369.969 400600.1656 611576.108 845963.3032 711927.0139 570346.9405 444238.1353 399119.188 552175.8831 841251.2594 656411.7077 848991.234 487104.8855 521074.6582 694855.3176 982307.6952 340278.0192 595508.9763 712598.9229 702525.1498 569729.8955 798980.7199 549942.7841 609345.0924 740247.1955 533614.8754 333284.6101 497825.9136 9518364.53 12991385.23 5120555.42 4964362.202 7887020.105 7407009.823 474343.2794 404656.5237 480498.2676 710785.0061 765566.2317 781162.437 722185.2254 485447.8078 773447.6094 721987.8328 739217.5017 489429.4874 561533.1087 427734.3467 766940.8166 217648.1155 864247.4153 754835.3962 473619.7718 621814.0666 342513.6679 383938.2587 386806.0232 988504.8711 1133235.841 498889.6079 482273.6072 719534.3541 1057929.365 815859.1633 577802.0805 530171.1634 565882.5116 429900.4918 812905.8355 398950.8424 862470.4838 738420.7678 660734.0397 511308.6278 390466.9398 155113.6582 10795059.01 10365112.83 7181211.378 4438444.579 6210908.323 5873234.064 161256.8256 377282.4311 334395.061 469098.0467 1190750.647 636488.9839 458878.3426 502365.5459 547056.9235 263786.0427 632394.9603 394302.5927 260498.6525 236143.0012 394509.9564 519912.569 284719.9118 452963.6885 708997.2392 270342.5099 391442.0448 546890.9762 698266.4513 408885.1043 609345.7564 393167.7274 482828.2824 663832.5315 440920.5365 1411200.762 500447.1502 349662.4925 315597.9392 557733.6165 493475.1105 940067.1349 515428.6115 248361.9615 176217.1561 9706277.022 9210028.162 7157824.918 9674710.412 449.2725_210.4 C09250 Usambarine M-H Unique NA 449.2725 210.4 3 449.3076_56.4 13378266.91 36523757.73 19788458.75 19903514.71 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1443686.384 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14298147.31 17561998.9 38793449.3 40187906.74 28275054.68 22970360.43 229520.7953 404393.1183 251781.7099 0 348839.1561 0 304201.3183 0 222748.7944 348426.4061 314160.3719 0 218303.6852 301972.0437 285314.0251 452226.4973 262390.8359 476015.6835 257360.0249 226194.2139 822482.7336 320545.2648 332987.0082 238732.5131 305443.459 258087.908 220847.0318 301232.489 0 0 239250.6612 275819.1827 395135.4215 626632.3103 217521.6883 249922.0358 218519.6097 220224.5468 0 217745.5708 226884.9601 0 23805260.03 24193240.11 27438901.98 22933077.37 24750044.81 22282729.57 0 81945.79883 0 0 130925.1839 0 109628.8012 0 0 0 0 696881.2425 0 0 1062762.672 743642.5732 877983.7 621111.8628 0 0 0 0 0 0 0 0 0 136958.904 0 164779.145 0 52227.88639 0 0 71321.51662 0 0 0 0 0 0 0 26322243.48 25217237.32 35466758.95 35075604.5 23122618.82 23098046.43 0 0 0 0 230510.1034 0 0 0 0 116482.4512 95282.28229 0 0 0 0 0 1423164.923 0 0 0 0 0 0 0 0 0 0 0 0 0 336425.8073 0 0 0 0 0 0 0 0 21121442.47 21800766.09 36757182.98 14737389.45 449.3076_56.4 C05464;C05466 Glycodeoxycholate;Glycodeoxycholic acid;3alpha12alpha-Dihydroxy-5beta-cholan-24-oylglycine;Glycochenodeoxycholate;Glycochenodeoxycholic acid;Chenodeoxyglycocholate M_[-0];M_[-0] Multiple NA;InChIKey=GHCZAUBVMUEKKP-AHBZRTSYSA-N 449.3076 56.4 2;2 449.3096_244.2 908224.3557 1664577.686 722993.2522 857502.0204 1138207.346 925652.7952 1882235.431 2253995.099 1792248.244 1500935.967 2002505.066 1236796.64 2376503.43 1409298.134 1954703.474 1790569.982 1520865.078 1607105.817 2539157.802 1501031.23 1880861.455 1284670.439 2313123.694 2192102.844 907578.0322 1102283.311 1679184.699 1756326.743 1901333.518 2045716.519 2023401.509 2423752.442 1882420.384 1599357.536 1665205.767 1562515.068 1461413.954 1700062.646 2442590.328 2066078.37 2212586.055 2478852.599 1774601.408 1915279.26 1220620.31 1003769.266 1224876.519 1057645.69 894534.0022 1201041.827 966270.8812 1066884.47 905825.0489 857635.6484 1724625.986 2477295.845 2050108.915 2268342.573 1623370.269 2304592.708 1815901.78 1707567.412 1939495.203 2119324.478 1400208.665 1851466.198 1976904.855 3019503.5 1678215.551 2222392.471 2155369.075 1615395.403 846154.5904 885260.2832 1287269.187 2114000.694 1664763.102 2264671.951 1936522.347 1924625.606 1707043.999 1214959.217 1655686.482 2068963.818 1752441.984 1862526.258 1241080.237 1628495.957 1967562.453 1734116.163 1654719.745 1330089.444 958502.9698 930370.1605 1052598.175 1886877.526 1100100.087 1763329.051 941789.4952 2205576.128 997508.8263 960727.8047 2198826.095 1859834.656 2518002.877 1946335.538 2041026.43 2785719.552 2114764.485 1969753.415 2117003.286 1593576.739 1426909.221 1371615.725 1365225.14 1816430.042 1645580.167 1382087.776 1776295.404 1623240.199 936213.0198 599589.6619 1896301.87 1858185.91 1514475.781 1436512.568 1659215.627 1801382.992 1744957.43 2030896.357 1702250.311 1607387.338 1686202.658 1742356.56 1814175.954 1995859.513 1752162.998 1475540.034 1798118.256 1916594.336 1079673.177 702244.7639 1616076.559 1567601.667 1617581.614 1864744.899 1800083.212 1726047.272 1190629.462 1093332.415 2677822.117 1275362.699 1735569.709 2057378.871 1733510.291 1572632.808 1520270.777 1783114.053 1453757.357 1622492.765 1404967.282 1135221.888 1582881.384 1948117.571 1455748.557 1914449.85 1817167.962 980328.2362 769730.2635 1477108.285 1660068.983 1332258.556 1452262.631 1576385.541 2326808.947 2338934.648 1294424.247 1699994.165 1963925.513 1784069.48 1550720.138 1584168.425 1528654.356 2041295.405 1907618.982 837515.1856 992076.4656 1944495.968 2269667.127 1875410.74 1823832.834 449.3096_244.2 C02943;C14186;C18768;C19106 3-Oxoglycyrrhetinate;Prometon;24-Bis(isopropylamino)-6-methoxy-135-triazine;Terbumeton;Secbumeton M-H2O-H;2M-H;2M-H;2M-H Multiple NA;NA;NA;NA 449.3096 244.2 4;4;4;4 449.3246_216.9 0 531423.1987 0 319640.063 31204.00692 0 251616.1516 201759.2545 185117.8822 156707.3311 252628.0612 211205.3186 261879.9654 216153.7596 262017.7384 231715.1691 226477.5714 272875.4207 230150.5007 254453.554 171180.3058 201247.6054 324400.0382 203578.3586 237029.9864 239213.2446 190988.2359 213251.9149 254684.935 272709.1764 186949.4859 212855.2619 273599.8402 201655.6469 170032.2897 410412.9145 280394.0511 219156.4342 0 32712.01063 0 0 0 29293.79481 0 0 0 0 0 0 0 334125.851 0 0 0 0 268943.7707 204184.617 155745.5563 125773.384 119071.7876 0 111001.9173 70514.59604 89463.62665 119604.7291 272168.4725 268029.985 89098.71353 85967.19385 151727.3037 229653.9898 0 184662.0656 154023.1904 95222.88152 146964.7967 176977.5483 127857.0559 0 102419.5454 183121.8556 216708.8922 238592.2571 232772.2836 0 143671.561 75991.29873 0 0 129619.0994 200387.2962 0 197222.1107 0 650367.5576 0 0 0 0 0 0 473121.5303 147369.036 151729.8811 0 185958.8113 114915.0635 112343.3194 176826.2644 0 121397.7257 130029.6073 168711.6663 252407.1155 0 0 0 158436.3577 92352.41485 0 0 0 87564.62521 132582.7887 146971.9687 137571.7638 191154.0987 155247.798 127874.0236 217605.0365 177663.7121 156480.0147 165904.9701 0 336896.5224 251611.0363 219301.1466 128066.1928 93019.96871 0 0 458092.5523 120693.9302 289480.7516 0 64453.46544 119974.3907 0 0 0 0 287317.2449 190309.0719 159472.3868 219382.9516 230219.6644 171982.261 183110.0981 89216.83761 167976.6017 0 181707.9129 137044.5786 0 149704.3949 150630.0356 383600.6733 0 0 95306.64857 0 86362.68129 0 0 422094.7727 0 0 0 0 100228.8966 0 0 0 69196.57131 0 0 0 0 188071.4741 402667.4129 449.3246_216.9 C04722 3alpha7alpha12alpha-Trihydroxy-5beta-cholestanoate;3alpha7alpha12alpha-Trihydroxy-5beta-cholestan-26-oate;3alpha7alpha12alpha-Trihydroxy-5beta-cholestanate M-H Unique InChIKey=CNWPIIOQKZNXBB-WBYPBBSPSA-N 449.3246 216.9 3 449.336_266.8 0 0 0 0 0 0 235461.5606 131639.5558 126612.2426 0 75679.45319 116886.9634 285489.9463 190516.1823 66081.5575 129168.5852 108106.9432 125458.0824 451057.694 146665.6084 326678.1852 0 211123.7916 116203.2165 0 0 100677.4581 304932.0254 63853.98388 206022.0911 83431.54041 302867.2945 88707.26108 106733.6679 92815.33157 112005.1488 322207.6209 0 68393.53956 244607.7362 169532.2037 181056.6548 123700.7293 59361.83569 0 0 0 0 0 0 0 0 0 0 0 283392.2204 67645.78701 0 123166.8591 124008.3831 0 0 0 0 90730.3765 155626.9206 250375.7503 192223.5944 144572.4659 0 150757.7352 735305.2572 0 0 0 178460.2725 38738.01387 197099.8264 184510.8438 0 189643.4628 159473.2681 0 35431.27164 116951.7773 0 60294.85105 118598.2373 0 0 58593.91554 27328.249 0 0 0 0 0 0 0 0 0 0 81757.90267 0 0 190577.7624 63221.34069 0 0 408399.7579 0 0 67801.7857 0 193251.1443 0 0 0 0 0 0 0 0 0 0 100406.7163 0 72456.3563 278512.2814 640108.4535 75006.39812 178426.1782 81233.40336 74164.28281 0 0 0 149846.9659 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201420.0397 0 0 0 0 0 0 0 209837.1156 658947.9554 0 0 0 0 0 379892.1282 0 0 89701.46685 0 0 0 206313.7025 228019.6854 0 0 312778.0842 91120.83831 0 0 0 0 0 0 449.336_266.8 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+Na-2H;M+Na-2H Multiple NA;NA 449.336 266.8 4;4 449.8291_150.9 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 126839.3834 0 0 0 86289.69424 0 0 0 0 0 0 0 0 0 40286.39048 0 65161.6105 0 150757.5524 0 0 0 89407.95416 0 0 0 0 152105.2304 0 0 0 0 296514.8481 0 0 0 0 174803.6285 0 109186.4083 146259.6378 0 0 0 0 0 0 0 147855.5044 0 224223.7411 0 193078.4276 166365.6562 0 108039.3916 0 0 0 93147.20637 0 52604.97305 0 95580.03417 0 0 288264.3552 0 133269.9104 153510.1468 0 116716.1931 0 0 0 0 70639.99526 0 58464.4835 96758.53879 132127.4196 260948.9842 0 0 0 147721.4003 167124.4735 135225.5552 0 0 0 0 0 0 0 235211.1048 145206.7895 0 43370.43239 85146.38048 0 0 0 95358.71039 0 45591.17637 0 0 0 0 284328.3448 0 0 0 0 0 0 0 109480.3551 0 0 0 64281.59911 0 0 87482.90806 133516.241 68930.92223 0 0 0 0 0 0 0 0 0 0 449.8291_150.9 - - - - - 449.8291 150.9 4 449.9635_25.3 2148962.953 1066093.962 1190518.546 1230957.799 0 0 0 0 0 0 0 0 4713980.235 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1120377.682 0 0 0 0 0 0 0 0 0 1898084.383 1586266.95 987642.7938 1302436.164 1208962.085 1165253.966 0 0 0 0 0 1800787.121 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 3343064.726 0 0 1467885.154 0 0 0 0 0 0 0 1512002.149 1683513.947 843955.6741 1207814.952 1649246.784 1388894.688 0 0 0 0 0 0 0 0 0 0 0 0 1266975.947 0 286196.3654 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 557529.8465 0 0 0 0 0 0 0 0 1867996.275 1287322.696 1491994.575 1382264.683 1497413.036 1508183.557 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 633178.511 0 0 0 0 0 0 0 0 0 0 0 1769332.404 1160984.069 1670362.624 2200690.518 449.9635_25.3 - - - - - 449.9635 25.3 4 450.0907_218.4 0 0 44740.14756 0 0 78526.11034 344072.6427 0 0 0 0 720127.536 0 0 424300.2306 0 497780.8372 221129.3725 0 139322.28 0 63093.47714 0 441027.1309 296330.9957 359037.5041 0 0 77951.35602 0 110860.6524 0 0 364484.9061 0 0 261041.8179 0 0 0 0 450630.1763 0 0 0 0 0 0 0 0 0 0 0 0 0 308480.4481 0 392981.7176 81402.44272 275291.0565 0 132132.411 0 438034.1805 150616.9248 340036.273 616793.3297 409673.8611 337022.3366 170707.0576 158739.7832 97109.55984 202872.74 390432.3465 72048.02381 516911.8045 308355.3302 102660.6517 115290.5331 449831.7313 174250.7094 286431.5529 402497.1611 228641.1185 177343.8624 139005.5703 233024.3192 403404.6366 220612.839 230820.6883 143659.7366 488118.7547 84397.13016 142684.7048 420170.4442 0 0 0 0 0 0 0 306940.8125 161008.3857 368431.7499 553301.8588 188869.5515 437387.7696 171287.0572 323692.9501 85391.63076 256637.2573 431542.7607 90903.39159 193506.9019 261301.4301 154422.7532 83551.12594 97025.07771 288041.907 107085.5937 145969.3058 322239.6633 341794.6612 163270.8964 252693.8758 239079.7973 291129.8976 365957.2609 101277.6484 248395.7882 253244.9543 456386.8121 310203.3926 472381.0948 167202.8987 221422.2002 372564.3513 590010.5176 399473.2405 62212.51928 98079.11703 744947.3078 0 528612.8897 0 0 0 0 0 0 548075.0799 224121.7572 0 0 0 0 0 252986.1785 0 0 0 0 345287.0097 0 335072.768 0 231871.4219 277372.2499 0 0 0 0 677246.7951 355622.0574 440729.8183 136229.3178 0 428482.3517 264544.13 141944.0514 161685.5793 0 462208.3576 0 0 0 0 0 0 0 450.0907_218.4 - - - - - 450.0907 218.4 4 450.1504_62.9 0 0 0 0 0 0 616967.7862 0 0 0 566617.1453 1687241.357 0 0 0 0 0 265754.2968 1456337.034 0 0 2180711.471 0 2852241.907 522240.1393 0 0 1534724.443 4438026.66 3457344.907 3149950.109 2603958.947 4033616.126 2132503.155 2249897.717 2572189.159 0 0 0 0 2488511.466 270474.8992 17860.15135 0 0 0 0 0 0 0 0 0 0 0 3815133.718 466306.7119 136733.1396 167634.3559 126816.4911 287371.6946 135495.653 291562.7588 483293.0586 238808.4188 337591.0454 141736.7043 1096820.147 155645.7855 1792220.592 484670.684 7568779.391 639555.4448 37085.00352 0 661685.7997 3770908.043 364403.255 217950.5853 115652.9118 227954.6682 479473.3621 203183.9154 7539520.846 2024201.804 152990.7644 140714.6049 155413.6426 576410.4216 583436.5548 1920636.179 660262.4768 149484.8571 0 0 0 0 59266.08253 0 0 0 0 0 0 56756.23134 974623.539 889582.2538 7804550.623 1149214.389 611393.5547 0 298660.5399 157946.5378 155866.0726 1961369.192 92050.61582 0 412655.2687 803987.2671 432164.9251 445866.4648 0 0 784193.8009 251368.9875 304296.7973 620288.4814 1436278.651 846083.1027 3787028.256 0 1130459.34 5869794.214 597756.1596 482255.8469 542093.125 332025.4411 2859891.139 0 1134153.709 916613.7784 0 0 0 0 0 0 0 0 0 0 601573.4067 680894.7434 476463.9093 10845317.16 547170.0251 505531.2894 467534.03 621714.9745 1020652.057 448263.4454 490308.8826 525808.7811 680132.9274 602498.9735 987420.6966 773924.9154 746738.8505 0 0 635530.6225 491167.0226 555404.231 508832.6348 709750.6388 537308.1573 878466.2366 531107.8868 449064.8613 566601.8989 500526.7211 543460.4799 706141.0565 542893.0244 622780.3182 1280989.998 0 0 0 0 0 0 450.1504_62.9 C09478 Auriculoside;735-Trihydroxy-4-methoxyflavan 3-glucoside M_[-0] Unique NA 450.1504 62.9 2 450.1747_185.7 1229326.653 858760.4462 475837.5301 464169.8872 543795.1541 609584.9587 1512543.752 2317443.412 2600861.287 2602669.422 3487559.122 2046650.101 3431379.706 2526735.601 1756283.037 3655378.464 1939596.552 1993464.506 3398929.493 2238548.385 3840044.437 2381124.381 2841937.29 2742795.403 846389.6267 876204.7774 2731063.457 4695954.933 2401850.28 852692.3097 4003771.245 3606556.265 2906337.165 3963616.623 3683227.958 1130553.702 2526717.791 4981444.635 3712085.262 3353702.978 2040526.219 3385627.89 1737746.006 2437053.29 970256.7301 947079.1965 861318.2511 744254.844 811125.0887 1043710.42 164916.9717 269251.0054 147623.4639 236472.4905 3520613.679 3644791.934 2450257.961 1870307.895 1839748.624 2626690.926 2215531.954 1662011.961 2149846.362 2654218.504 2732916.842 2980490.065 2603647.839 5172463.034 2790790.104 2606414.604 3680852.695 2266005.273 675289.246 650442.5871 1939619.936 3669685.828 1895099.104 4458109.68 3180195.311 3138446.993 3766749.302 3383714.717 2096838.76 2692954.434 1693664.629 3901790.884 1946370.496 3155447.231 2615381.942 2480611.039 1868552.791 2549077.771 646189.3445 702003.5528 576732.3111 520555.4168 1631688.456 1216748.615 359209.3254 345806.5061 0 0 2418729.772 2923113.849 4286460.965 4148302.564 2752525.11 2257629.877 1544661.644 3229345.402 2827702.629 1859339.144 2251400.529 1732813.219 3018838.294 4064932.258 2133483.393 1880391.501 3013947.27 2169108.269 369703.692 343116.9548 3746333.218 3323004.965 2904078.322 2743131.035 3996821.874 2479704.948 3310788.307 2562285.073 2310221.839 4258577.726 2330585.902 1895856.087 2325607.229 2657787.057 2961096.809 2302302.679 3587412.105 2336374.333 357762.8852 350473.7341 982324.7447 790289.0034 2338666.124 1303577.922 795663.0957 708350.0094 281163.2263 310494.4371 2535357.018 1629233.212 2446086.438 2168636.637 1425252.842 2488233.096 840918.5939 535428.4859 3351904.86 2243655.973 3511560.659 2032464.606 1728776.016 3160883.6 1480087.705 3931832.798 1853540.895 825415.4406 783696.8943 2029606.969 3392147.795 3382580.334 2332083.464 2042124.01 3521995.016 3413394.134 2525011.321 2171607.151 4083766.163 4028447.366 3674531.35 2549265.936 2800964.166 3448551.034 5916302.096 908683.423 952139.0449 2343527.558 1565407.587 2305366.897 2342852.348 450.1747_185.7 C06970 Doxazosin M-H Unique InChIKey=RUZYUOTYCVRMRZ-UHFFFAOYSA-N 450.1747 185.7 2 450.2571_90.9 5980353.254 7006748.323 5917709.08 5961189.732 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 5859856.81 5789910.064 7140026.561 5801754.604 6461583.19 6591995.165 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 0 0 5836774.025 5827301.683 5088657.685 5362712.176 5679233.098 5526035.242 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 5299407.038 5264856.952 5223666.445 5699245.154 5553480.548 5529413.059 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 5717225.675 5701165.59 5956351.065 7114288.102 450.2571_90.9 C09697 Laserpitin M_[-0] Unique NA 450.2571 90.9 2 450.2584_191.3 8366284.757 5555776.963 3581335.172 3556022.184 0 0 0 0 0 0 0 0 0 0 0 422943.7908 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3800217.751 3678441.651 5547096.5 4637841.932 3951350.97 3804173.139 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 0 0 0 4254864.25 3927708.708 4830057.908 4957423.304 3835155.199 3667421.418 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 0 0 0 0 0 0 0 0 0 0 0 0 0 3993060.221 3686770.007 5195208.799 4493221.271 3567312.773 3582187.997 0 0 0 0 797990.0291 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3915736.322 3821003.085 4923280.192 9093558.355 450.2584_191.3 - - - - - 450.2584 191.3 4 450.2676_217.9 842036.9805 0 0 0 0 0 181546.8789 179662.835 77456.71867 98608.61087 89079.24046 162276.0644 150540.5356 149629.0642 167994.6358 79051.27468 130752.7363 141465.5662 114539.044 89184.53573 119728.7662 209392.436 179200.4256 0 0 0 184071.8891 108588.3781 111310.78 95518.26879 205457.5072 134694.3387 119964.8649 80919.895 119576.6071 107654.9578 200659.8987 155832.2904 156500.248 94062.22797 0 226926.7682 165291.2168 0 0 0 0 0 0 0 0 0 0 0 0 276786.0703 0 0 0 93198.51507 0 0 0 0 0 53553.01036 0 77554.3292 208759.0227 138210.7007 301024.198 0 0 0 0 138337.2455 0 0 0 0 244425.3984 73890.45199 0 0 0 156638.3775 0 0 116088.3123 250687.5129 55434.16081 0 0 0 0 0 0 0 0 0 0 0 0 0 83422.66504 0 0 0 0 327189.5321 0 0 119001.756 0 0 0 0 0 0 0 0 0 0 0 208707.4303 0 0 0 0 170974.3349 285215.1894 67279.64632 160619.3285 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189659.9119 0 0 221711.542 0 0 0 0 0 0 0 0 0 0 0 0 450.2676_217.9 C20586 Terpendole G M-H Unique NA 450.2676 217.9 3 450.2762_194.4 150333.5877 2012532.453 0 0 0 0 161592.437 229066.4245 66388.0785 105060.2288 133626.4966 182207.7166 118533.1441 98251.8404 175993.2758 227308.9837 184115.8772 216544.3997 111383.762 213007.8273 213959.3557 73521.67084 207920.675 0 0 0 264050.6446 96583.71506 135209.2938 148987.1574 187103.4786 108480.6912 163710.8078 281059.8133 132906.2313 166848.3316 154258.6823 155205.745 162018.2802 195514.4413 66511.5252 106822.6139 195099.9219 151205.0512 0 0 1332720.417 1535942.072 36014.28954 44239.86482 96623.52474 105990.8493 0 0 0 235856.0421 169614.462 125228.2296 0 109896.1015 0 0 0 265840.5784 0 325109.5395 0 127044.6503 162208.3909 141590.9177 202701.3968 0 0 0 0 264871.7161 0 222716.5336 175353.9123 0 160924.5045 148370.8622 0 247623.3008 115367.3239 155159.6955 0 205081.7236 216626.5047 176435.4512 211615.139 262224.4686 0 0 1761951.139 885680.2935 23135.08475 64758.68771 11302.95311 523567.6013 0 0 130893.5197 0 136755.2931 0 0 0 0 130855.6761 0 0 89675.37394 0 0 0 0 44647.97179 0 0 0 0 0 0 95882.05512 0 0 97022.01036 0 118980.9211 0 481068.7487 89377.10668 0 0 0 0 0 75493.48755 0 0 133584.3983 972958.7717 1205559.435 802373.1339 64271.35479 0 0 0 0 0 0 0 0 0 0 104490.7204 45603.16709 0 0 0 0 0 51024.37914 0 0 0 0 0 29389.46814 0 0 0 0 132463.6197 73762.44815 0 28895.77088 186089.7348 54214.30656 0 0 0 0 0 0 0 1228818.447 1221136.568 915081.8465 124177.072 450.2762_194.4 - - - - - 450.2762 194.4 4 450.2965_226.3 676476.3431 3468439.542 2124682.397 2089113.076 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2020997.183 1941687.156 2609970.46 2055724.174 2191816.322 2298457.13 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 2532186.02 2303225.462 1943518.103 1849895.978 1004908.954 1333693.412 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 2215837.567 1793642.374 2605944.775 2320814.661 1361000.94 1408181.431 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 2456279.278 1876151.259 3180596.151 561516.9568 450.2965_226.3 - - - - - 450.2965 226.3 4 450.3109_56 2026827.852 6466846.468 3033582.44 2975439.926 37319.69917 57151.36952 53877.94578 39897.57904 35110.25548 36470.57503 228790.7386 35650.65461 36724.02158 45512.12394 184473.1859 51436.04572 89755.75471 324700.6984 0 0 40952.17218 0 81918.85912 207837.8541 73789.40486 40210.86712 72296.88634 123910.8051 45188.79708 41656.84222 86724.30462 0 736962.3962 71437.20193 47108.15921 202548.5917 39311.28835 42325.65948 34758.63752 34007.42406 99150.87719 40141.24755 74412.85206 78220.80812 45922.41009 34704.27167 3187027.111 3280578.871 7021110.065 6861719.515 3990982.399 3868499.399 0 0 0 389515.2949 0 0 0 0 67243.30171 0 0 417592.2199 566154.1701 0 0 0 953786.5174 0 0 0 646989.0817 0 420048.1427 117371.1639 0 0 0 0 0 0 0 0 0 72918.21452 111519.3776 0 0 0 564184.5158 0 0 0 3468730.825 3534336.45 5835565.251 6514794.199 3510339.567 3728174.315 567497.7148 0 718216.2972 165477.4929 0 0 0 0 0 0 2784644.421 0 0 0 85478.19112 0 0 1387599.472 0 17185.92325 0 0 0 950996.2252 0 0 0 0 276463.0929 0 0 0 379597.0172 0 0 0 0 0 106308.831 0 0 0 3328185.637 3274193.723 5940985.495 6024750.344 3302414.614 3337456.608 0 0 0 486104.6096 0 48285.74609 0 0 0 0 0 0 0 0 9485.108236 0 0 0 0 0 0 0 0 0 0 0 0 1150650.651 0 0 0 0 0 76559.59935 0 0 0 0 0 3355799.138 3301041.452 6153870.099 2668420.965 450.3109_56 C05464;C05466 Glycodeoxycholate;Glycodeoxycholic acid;3alpha12alpha-Dihydroxy-5beta-cholan-24-oylglycine;Glycochenodeoxycholate;Glycochenodeoxycholic acid;Chenodeoxyglycocholate M_[+1];M_[+1] Multiple NA;InChIKey=GHCZAUBVMUEKKP-AHBZRTSYSA-N 450.3109 56 2;2 450.3122_234.6 266099.7684 101673.7115 1010144.087 21442.18689 111235.6503 136056.5682 359307.6149 349333.8029 315492.629 302788.4212 299729.9151 329600.9083 428889.9017 308720.0904 325399.5695 342048.5052 317632.0562 348467.7121 368824.2014 333450.7664 309934.6538 246489.5102 327235.645 341676.8937 148060.5915 138932.7394 289422.6708 334523.9508 281098.8971 262705.8632 292480.2513 352831.949 287099.0577 337957.7706 293002.7288 267666.9693 295403.1632 353755.4244 344911.95 337330.4738 270393.2002 293764.9257 260037.8269 246022.5662 112745.0039 104166.9332 189361.7621 15981.39522 110214.0658 0 0 0 38165.79763 264070.0385 361484.8431 441844.9252 393960.6422 254233.7746 272772.4852 434972.7627 424807.1542 210099.661 234412.073 348706.757 286469.3458 348032.085 372956.2061 545842.2629 325294.2307 294444.8128 407387.7309 266686.3907 66230.80074 89017.08799 312768.965 408509.4399 264352.403 454932.4984 387132.0694 285342.7936 347269.7491 383243.3815 236503.4112 282464.4187 260671.4928 312228.4524 276478.0962 275697.3558 278204.2494 225775.0109 306526.4319 321792.0384 0 0 0 902480.5687 0 0 0 0 201551.3796 320869.4332 288078.1603 244128.4847 332252.2887 333195.5392 436985.9974 336963.0571 263892.8729 316476.3459 261604.0803 232464.3776 221846.1504 223989.2249 316311.042 311844.7039 283946.3471 220283.598 266364.9883 246354.2112 301142.2579 39356.36295 297127.5676 417348.525 323048.9372 380747.8205 248465.165 305415.4804 355736.7973 325823.4569 323526.4382 292253.4539 285776.0493 323323.5297 237989.9139 248590.9056 252444.601 354411.6244 413063.5511 305212.1801 0 52913.04263 0 0 416034.7118 107514.7088 25332.90138 99214.15793 477134.0672 359263.425 236483.2597 249854.1109 174683.3691 409185.2193 297113.9924 258473.5602 237126.7766 495710.2552 299537.2932 332862.4801 221802.0854 181582.0746 262455.1934 348343.2496 258628.0042 353497.9222 255229.0092 232686.3056 0 278964.3642 253493.3522 249834.499 270803.7527 221459.6936 276548.0093 311055.2244 230866.8893 260158.553 499651.4387 286729.0596 272835.6318 246212.4181 270148.3869 363374.1702 356860.5534 0 517268.4801 365111.053 15992.10029 0 279191.1273 450.3122_234.6 C05150 Teleocidin B-1;(4S7S10S13R)-13-Ethenyl-13457810111213-decahydro-4-(hydroxymethyl)-81013-trimethyl-710-diisopropyl-6H-benzog14diazonino765-cdindol-6-one M-H Unique NA 450.3122 234.6 3 450.661_28.6 0 0 0 0 3607163.234 4613155.082 9073690.047 8455547.281 5640939.367 6931466.38 7243478 6806477.579 7565564.91 7928952.653 8215071.382 10310987.81 8263263.952 8016352.995 8967969.386 8492844.599 8681813.942 7599502.188 6364473.007 6751077.009 3904021.983 5800316.167 7616706.252 6779787.27 8468116.917 4069095.844 7359431.761 8695136.874 6769280.743 8131870.366 7990944.803 4579975.609 7777694.152 6420768.901 7788368.472 8547567.236 10514196.67 7210078.883 6849139.754 7398848.227 3666530.926 3141704.723 0 0 0 1236996.945 0 4327464.111 6076426.725 7750811.023 7350529.969 7662613.02 7705026.14 7335227.474 9209804.219 8413791.389 8673688.607 9508513.114 6304376.458 7286323.151 7614309.423 7709574.77 7932214.695 6981951.841 6548318.373 7639779.94 8051715.462 7955377.738 6073846.871 6048442.671 8240671.393 8419390.723 7645088.777 7481520.225 6988048.06 6747026.636 8928811.722 9937400.621 7312669.685 7447248.121 8328667.86 6733643.746 8296073.065 7315311.973 9125071.146 9446075.477 8500969.096 7215225.616 5669772.867 5177227.508 0 1250062.489 1418544.409 0 0 1428175.279 5169300.387 5274748.131 5763422.182 7430426.137 6460888.527 6170892.318 9344315.935 8975068.594 8748021.351 5341157.523 6448762.604 6750667.296 6329890.395 7168592.152 6197894.866 7779790.942 9188246.552 9948414.918 7532405.438 8840376.883 7684903.751 7876184.492 9088292.195 8538528.635 8023082.624 6284056.588 8005522.966 6636878.29 7345650.51 6286715.888 9430538.271 7758852.317 7003661 8911532.414 9180434.777 8332125.607 9972766.825 8444175.1 7151615.219 6669141.07 5803706.801 5099463.602 0 1427344.488 1950776.418 1210268.344 0 0 8340504.465 8024788.214 6809155.833 8826586.498 8297843.856 8379563.251 7306076.306 8032052.498 7431069.879 6232801.211 6041595.713 7769087.57 6884391.264 9208628.746 5292326.292 5662620.548 3510395.136 7509511.1 8332114.233 6468812.722 6135578.134 8905841.767 7540488.902 7073455.527 7107450.007 7870698.853 6207529.328 9672447.616 10035790.63 6483415.948 9015557.91 8466068.782 4929929.215 7936803.905 8739886.172 8673713.282 6760756.712 6733772.978 5415899.828 0 0 1498949.129 7585140.671 450.661_28.6 - - - - - 450.661 28.6 4 450.7059_23.5 7688853.92 1926853.39 3949352.701 4404828.127 14388755.72 15494602.57 11809766.37 12824878.25 12566323.48 15618242.39 14504064.05 12155804.67 8418652.757 14168025.36 11242391.45 13139323 9295217.077 9417585.521 12448049.73 11592746.67 12026984.96 17722369.85 8097456.725 13537024.59 13913593.81 14646926.72 9815561.718 9597948.208 15713560.32 14043238.63 13464632.14 13987520.05 11998000.8 13126579.16 16662619.78 10551090.43 12016506.41 15575932.51 11001037.98 12618319.72 16987448.68 14748535.41 15392886.01 14817440.2 13847049.22 13281960.6 4063953.643 4519378.244 2756046.444 1588616.409 4676339.593 4433323.168 8851950.053 9670065.997 15105552.51 12823120.26 15479939.11 12420728.21 13577491.47 12052183.46 12458806.01 15253273.11 17531141.63 15200007.53 14502844.41 12757784.77 11953968.36 11470742.6 10826125.28 14258629.67 11789493.49 17450717.66 8537543.322 8578827.646 13131560.82 15657354.49 12823297.54 9209298.806 12195935.81 11615091.54 14249264.61 13410419.88 13482370.73 15311372.4 12313921.92 12240000.37 13259763.46 13546698.8 12956241.56 14735784.07 12033117.53 11119291.61 11700244.39 11686834.93 3112235.092 3017942.644 2224913.607 3652680.523 4905907.419 4544262.128 7950525.097 9177451.147 12803928.02 11159528.18 11911884.83 13930937.54 13090143.13 18495597.81 17668271.79 9656754.121 11935050.55 9873611.751 15927687.1 11057161.24 9133237.582 10760342.52 15279074.3 13602446.12 11754112.02 13380403.96 10498730.24 8620354.555 12627463.34 11473888.93 9595556.134 11899853.16 12244972.87 13785668.61 15854420.46 9616284.833 16590366.82 10639251.43 11465884.48 13323472.05 16663344.62 13393797.57 13101221.71 12717958.38 15768334.34 17286477.45 12800797.62 11719107.45 4893488.143 3706348.242 1459642.261 2669063.158 5198770.04 5387577.134 10126149.01 9230716.778 14931063.83 9593046.809 9730680.655 12914021.41 11689331.94 13168562.16 13280815.17 11836130.86 9770185.091 12945498.35 19353175.84 16767890.72 15299468.13 13899596.61 13926056.29 12043506.84 10793282.53 8399311.632 10087920.36 14484816.85 9723188.636 13355518.09 9227742.337 11703225.47 13465024.48 14274713.46 16636210.28 10753992.35 16958332.46 10333420.68 14142342.03 13348111.92 14617794.17 13565545.79 17204725.6 12416180.57 11213227.6 5187310.971 4508759.059 2508404.231 12519288.47 450.7059_23.5 - - - - - 450.7059 23.5 4 450.7808_51.9 0 0 0 0 1557555.082 1579182.648 738822.823 702944.1744 934147.9779 1071165.397 855743.4595 561518.9482 436606.6529 914887.1006 740590.2297 850636.378 415091.3682 407345.5772 603344.6419 832911.8074 0 780531.2757 480048.4674 1184043.364 913296.9081 543306.8134 389951.3103 542360.544 737465.534 870999.7707 573815.4902 522461.7183 612740.8242 704417.126 802026.0432 680312.3955 566582.4027 755113.447 457137.7904 1003443.892 229662.6986 603557.4792 954416.9016 272150.3524 1272922.794 1407110.198 0 0 0 0 0 0 579253.4346 694687.8601 985953.9817 386862.0935 669826.9079 539045.1428 539493.7938 916079.4328 523982.1596 844103.8071 1238444.019 603827.5029 1266298.927 497416.6495 727690.88 624654.7036 483777.6593 1332839.557 735113.8423 1329005.17 461911.2945 514468.5469 648411.0897 896086.0279 444885.3052 859428.714 1090514.94 528125.8623 1042269.16 1304819.722 1069310.809 679167.6952 1091374.327 612834.9615 363965.4111 497852.0306 635836.2238 619636.1315 935760.6777 875033.5539 1135409.739 1246430.639 0 0 0 0 0 0 580747.3794 623535.5193 886927.1836 770676.1888 526979.1122 586610.2566 568356.7816 818441.3674 1169381.556 492482.4772 848983.2994 449537.8763 1071715.994 503538.7458 481646.7398 500940.193 677964.4512 862494.1952 510644.9541 1241002.164 530904.1014 521908.754 616725.0547 852510.8684 351946.1337 546923.0161 645508.0771 654611.833 1436539.659 420582.8396 0 408745.6589 665462.4272 546060.3913 968211.2319 726295.118 673049.1613 633337.3141 1390655.495 738772.071 951917.9302 833813.0813 0 0 0 0 0 0 769421.3943 589203.8274 643824.8169 575826.1826 459680.3075 733154.9631 794080.4393 678528.1868 833426.378 566628.1677 465590.8141 558391.7152 1103770.892 968559.012 1125866.253 1285126.195 1002140.398 685169.7509 589003.8636 471617.6984 624705.7667 609186.5478 0 580308.3301 0 1152909.915 1153434.257 1376319.509 506378.9356 535937.5768 0 404561.6588 503677.4949 460766.2847 666205.9781 621907.8805 719218.5768 204177.3213 1499453.349 0 0 0 492426.7966 450.7808_51.9 - - - - - 450.7808 51.9 4 450.7966_24.6 0 1503570.326 773545.6274 605923.4412 2695596.544 2275115.599 1968268.997 4004572.569 1073208.44 1858257.171 4005942.074 3762760.166 3442965.212 3989515.04 4138768.585 5549501.202 7227590.928 4237439.507 4966417.763 3718739.648 4571453.151 2105584.956 2482842.925 1770349.292 1286383.445 1467828.92 1863635.462 3509024.504 2730882.571 1944627.271 1795781.628 2565625.344 5320007.319 2470420.463 1384021.128 1824647.417 2839609.17 1885566.36 1773494.518 2304067.352 1723624.599 1989714.739 5758396.61 3498732.008 1621397.178 1432920.454 1077381.848 725594.9814 1786826.05 1747344.688 0 0 2347656.739 2187711.554 3411366.962 5753473.967 4620722.362 3390598.567 4678482.658 2162871.126 2294566.403 2184766.559 912370.4243 3001990.421 4657756.109 3669363.165 2081172.405 2624189.576 1873945.042 2609006.628 3075558.325 4412223.825 2937367.461 1975328.823 2176328.876 4354077.621 2079607.383 1557813.329 1351993.369 805659.7094 1704480.002 1376095.457 2812619.469 1437604.645 2927104.15 2425338.755 2601945.894 2121497.534 3243816.587 3696634.818 4479567.673 5151184.018 1990475.97 2203113.958 0 1814150.357 778727.4705 1088727.249 0 1159641.505 2895265.973 1875302.888 2632432.32 1651834.879 2596060.939 1912167.801 2100917.132 2593804.244 2005436.917 1005899.36 4661268.962 4457829.601 1827427.115 4409831.811 2760256.353 3323645.267 4475658.389 2374154.443 1639987.553 2890188.731 2282889.957 2018389.311 1594669.347 2967834.7 8869638.27 5231758.694 2423829.02 2834443.747 3437586.516 6216087.003 1970443.378 3126265.395 2516549.055 1942388.501 2767428.455 1858036.347 2059468.508 1865059.78 3725304.82 2693539.041 1371867.301 2212175.907 1242822.124 711033.3575 1252180.278 1093075.392 440783.7153 572091.3054 1577116.389 1744145.863 3115718.716 2222847.768 2142781.709 2679637.748 1714223.098 1779853.519 1390002.226 3930250.233 5972320.048 1430474.449 1147074.377 4438805.797 1046701.408 3765925.366 2993478.2 1557725.806 4507830.866 2037887.06 2698702.958 3369786.132 6421236.045 2155547.292 2351922.295 5645203.851 4277894.886 1988623.509 3971271.914 2360631.306 2086985.977 4804969.42 2088501.898 2226586.589 3267977.526 2614893.844 5099835.956 2757127.586 2319095.059 451805.0569 0 942938.8722 3160178.405 450.7966_24.6 - - - - - 450.7966 24.6 4 450.809_192.6 0 0 0 0 269082.5614 230080.4949 199002.9601 280189.0609 273369.6418 367398.7512 413640.2673 443770.7075 406407.2329 472861.8759 328781.2626 499441.6397 309255.5812 431281.2134 364154.319 451392.3714 517781.5112 292261.0568 299129.9408 219045.5761 405053.4447 271121.6004 278632.8544 389941.9672 368637.5712 0 228029.9759 474445.7693 182680.8559 275709.1851 158742.1525 0 229068.2348 235339.6558 201408.6818 300906.9673 55673.26957 67202.50083 0 196653.9628 0 0 0 0 0 0 0 0 92666.16982 94500.18224 100215.5508 201663.2543 204057.3056 230577.9601 197585.1947 200739.5262 235181.3879 254165.7514 355877.5541 302975.6357 525331.0679 293328.8507 276081.2092 363658.4863 455759.5899 415136.0733 271455.8469 291090.464 434481.6495 271652.9042 142081.2004 166396.3701 315773.5683 290957.4415 201384.1193 262641.6908 321388.1086 360069.7089 296148.5033 240721.6338 137258.7808 273925.9616 264716.9834 322407.0044 169305.5298 163956.6807 288878.6111 228935.6983 424163.5607 187749.6663 0 0 0 0 0 0 70772.72806 96710.79109 188732.7707 208404.9688 186288.8467 285185.0245 204423.332 273309.2883 245159.1496 361185.9637 110662.903 227784.9153 304095.9787 156922.0417 381187.8135 427247.374 166259.526 195262.9197 317906.9294 147511.7429 194853.5029 391209.7553 203082.8808 503441.2719 141612.7643 184567.7735 425014.2814 151823.3623 192051.6288 0 0 186869.7089 0 209971.4764 373742.1859 261505.8701 459201.0844 694236.1409 167950.1495 153550.7241 343150.4401 171706.7228 0 0 0 0 0 0 49183.12003 117409.6553 78445.32817 203804.4643 261084.5504 345737.421 113474.4922 593298.5463 315482.6303 0 114479.3136 176747.4099 491365.8773 300699.858 180282.1007 103729.7698 0 215683.2315 350717.8401 313653.1614 391188.3148 256250.997 403659.6571 223647.1303 292203.3388 222186.6846 223784.7007 0 237739.727 198565.4811 91147.65854 238887.3861 238780.1803 302973.1773 215262.7743 215133.2599 377771.796 288256.5565 652270.2212 0 0 0 0 450.809_192.6 - - - - - 450.809 192.6 4 450.8257_147.3 68773.31171 137977.8112 0 0 241387.2177 0 377501.6091 392487.6472 225834.9818 363479.4255 0 295467.739 306095.7175 268831.1768 463558.0259 208708.126 308499.2334 413066.301 397925.6884 356791.1355 0 0 407150.0989 349815.0387 0 107736.4458 286930.0474 0 315119.4165 0 328689.3324 314189.4586 332337.2909 357682.0182 317284.4013 0 315886.7966 325814.7173 338568.9191 262392.7168 259860.5196 0 0 220088.8901 0 0 0 0 242998.7158 273440.7648 0 285260.3623 311191.6658 373351.6181 401323.5966 432019.4382 466733.4541 394533.9393 331837.1511 342920.2261 251748.9098 295135.1596 0 256847.8989 18062.72796 286101.9661 243503.6683 366466.0859 229424.6613 238258.4858 284113.9906 371581.4245 320542.9608 371856.668 224595.995 334683.5562 282985.7144 227506.8459 337541.0727 320574.3899 281670.4504 131907.1885 231030.0897 309712.7478 288575.0306 264796.1504 203272.0837 244154.1573 289467.4291 178020.6348 180548.4623 312593.7568 215258.0336 332298.43 0 0 0 406635.8113 0 0 175274.0692 369722.6092 326922.4641 188914.4465 210264.431 127246.1742 300767.2572 311402.7158 395240.2682 197923.8358 297253.946 349157.5742 265306.7843 230391.9121 319055.4376 268453.2014 169770.4779 119420.6491 260128.7646 453201.6751 273345.3621 396408.7483 254239.4961 316717.4041 274772.6895 204422.7461 187000.0138 148210.8395 296160.24 0 0 274332.2734 0 235019.68 255679.8821 304800.052 254433.408 422097.7796 209609.3523 468961.4877 281217.5763 296277.5889 0 0 0 83071.4091 0 0 213474.9031 213933.666 204717.9021 242477.5076 156325.0149 325866.0306 257204.7555 0 402898.237 291086.847 378995.1883 341013.3441 508294.1794 191825.3441 250732.3468 0 0 201417.0514 452444.6318 449139.9836 304237.8094 263245.8874 0 0 0 0 276743.1371 0 333806.0467 142013.1309 0 188845.4647 0 274293.2672 0 0 0 359188.4566 0 0 0 0 0 450.8257_147.3 - - - - - 450.8257 147.3 4 450.8338_27.9 8225488.484 12206592.22 15587602.74 15409854.07 6093998.554 5789675.587 6521669.595 4301676.241 5619918.153 5293790.686 4827081.534 4101887.599 2985913.519 4063765.306 4865617.025 3572537.362 2995266.555 4960066.928 4603136.627 4781359.223 4443766.901 5687557.484 6155556.158 6739670.632 5165347.12 5930458.469 5175610.012 3338768.47 4426892.091 5229614.545 5151408.663 5470807.593 2833045.426 4622515.59 6518669.902 4339813.065 1967254.53 5784514.893 6144235.866 6168415.977 6394698.118 4372610.354 4501867.276 5097625.074 5730046.863 5647976.143 16792776.98 15771263.23 12415721.23 11883930.78 16394793.66 17139359.98 5996968.961 5975646.709 5510391.623 4978178.89 6083891.465 5765984.506 5452195.917 3739023.539 5940861.707 5839453.366 5788410.172 6099781.203 5014486.166 5995070.427 4874045.674 5310381.117 5319604.847 5154579.016 5244196.151 5075458.455 6222314.398 6009643.744 4861301.949 4210603.82 5326134.921 4257737.101 4320789.387 4947645.266 4603032.321 4845581.966 2665410.44 4506593.405 4256788.159 3508797.132 4473140.435 5148585.852 5446566.655 3492310.321 5336467.917 4248954.997 5209381.881 5713604.728 16544729.1 15313794.23 13264708.09 13268312.15 15916650.51 16170772.21 6812892.011 6352648.06 4744197.505 4897756.851 4358025.147 5741876.121 5159448.739 5215132.975 3963029.901 4597282.08 4043810.45 4957642.748 5085252.76 4005564.257 5383720.622 5232608.272 5225046.924 5724735.468 5970627.166 5472383.585 6715360.068 6830414.662 4107430.455 4929089.199 3155411.631 3710684.333 6182429.819 5601483.388 3749815.751 2923500.422 4609562.521 4393415.511 4721687.729 4446680.849 3633492.355 5622262.493 4969537.088 4917941.807 5440249.042 5364613.469 5815865.316 5451739.285 16318954.22 16637464.98 12537291.08 13362604.01 15393707 15745188.31 5878741.691 5398782.618 4750510.431 4954396.216 7433960.566 6111868.149 4599127.261 4670484.821 5280053.275 4874763.376 4745220.272 4841293.971 4315939.7 4292062.32 3956030.634 4754669.62 5110130.552 5069217.443 4621755.154 6106545.994 6284843.904 4059848.736 3095368.51 4709911.735 5599981.043 4747026.429 4211268.147 3223656.25 4611692.327 5573223.346 3871232.845 4283267.917 5451586.912 3868798.027 5351540.452 5792629.607 4693427.126 5490336.681 5494153.705 15972678.53 15864674.47 13531305.32 5949121.732 450.8338_27.9 - - - - - 450.8338 27.9 4 450.858_75.3 0 0 0 0 267753.4849 0 246661.6533 233437.3316 171813.0831 345860.1263 0 240971.0658 113860.9132 131120.3391 236585.921 148533.2579 0 265330.9463 132842.1129 297734.3821 0 129294.8242 172576.1745 258411.4576 0 263832.2363 267225.7586 82024.15794 261209.8697 0 232369.5776 243206.2144 175684.3063 191732.1895 137879.9106 240718.0688 189843.3912 304120.9505 215520.3322 282736.4844 176980.4547 0 0 0 0 0 0 0 0 0 0 0 189331.7838 177135.3528 286562.5584 255890.9929 240580.9782 219540.863 226930.3813 191602.9419 283171.8846 341316.877 0 330311.3538 218372.2652 225930.4471 180740.8719 161270.2653 264705.2279 202923.9285 116115.7168 228904.3702 170066.8753 252226.7984 0 299882.9673 112089.431 0 136096.5532 131704.1603 90514.54507 204620.1578 136401.754 0 165557.8011 0 0 231026.0512 161663.3675 373093.0106 283496.4951 242047.4145 208743.7152 298086.566 0 0 0 0 0 0 238462.9748 0 194563.6567 279663.4044 343077.673 282221.9017 222909.268 235308.5432 345635.5878 72118.70169 0 137957.7757 319182.0529 296418.8826 273054.5353 0 0 0 0 294791.5688 193360.7202 0 193229.6497 268144.9233 0 89360.59737 202061.7667 0 0 0 0 63163.66955 0 112782.0332 194725.3104 163696.8304 237040.131 184597.9249 0 222189.8362 0 108442.4325 0 0 0 0 0 0 165701.4402 190645.5559 0 213179.8078 206934.0753 188563.4201 0 151823.4597 262405.4954 0 0 176601.2926 178369.4261 0 173567.2492 162735.6876 0 0 0 169297.2226 163359.4171 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158304.4408 0 0 0 0 450.858_75.3 - - - - - 450.858 75.3 4 450.962_34 0 25147468.68 37972751.97 40908203.58 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 35591993.65 40627848.38 30962353.68 29300277.69 40867606.12 42193150.14 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 24963826.57 34721359.89 25862116.52 21371180.41 42365383.41 42787665.58 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 23866529.45 34605375.35 19111290.79 26599380.42 41889595.84 42711260.2 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 35212675.8 43796690.03 29237583.88 0 450.962_34 C17111;C17112 Caespitol;Isocaespitol M+Na-2H;M+Na-2H Multiple NA;NA 450.962 34 2;2 451.0107_45.4 0 0 0 0 0 0 0 0 376883.273 0 0 0 0 0 0 0 0 0 0 0 0 466345.5804 0 0 0 0 0 0 0 0 338445.2999 0 0 0 0 0 0 407094.8079 304099.9422 0 471253.7882 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 637581.6144 0 0 218586.3951 377186.3613 658291.7205 348512.6663 0 662667.0079 0 424847.4151 112237.8648 0 135172.5322 0 0 0 134604.6203 353962.1009 198849.8524 0 0 245511.9206 0 0 0 387539.8669 0 0 976605.3704 378023.5285 324666.9966 128874.4352 0 0 0 0 0 0 0 0 0 0 0 0 218854.2761 0 524274.3592 751447.2762 706713.6518 206442.1041 0 94693.05784 0 0 299920.4753 0 470696.9305 304587.2654 0 0 775633.2564 0 0 0 524924.7606 0 0 187814.8179 225221.5519 335434.6878 380041.3542 776644.971 308875.6264 414600.2778 286042.3609 213752.255 0 563819.443 0 465935.3451 0 590833.1082 0 0 0 0 0 0 0 0 0 0 0 0 327047.6749 0 0 570637.9818 0 0 0 448504.7814 0 0 0 792564.7891 186541.2324 0 59792.11949 0 0 222166.2656 0 443564.5798 584790.3546 0 0 0 0 817382.345 0 0 154460.385 301612.2006 333776.7736 398436.1048 0 0 0 0 0 0 0 451.0107_45.4 C15397 6-(2-Chloroallylthio)purine 2M-H Unique NA 451.0107 45.4 4 451.0926_78.8 0 914446.1978 2446920.94 2938823.443 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 884709.9321 496391.9219 802413.7237 419383.7215 1535887.137 1296751.455 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 2545427.658 2932727.759 694198.8457 605738.9808 2427003.04 2471433.184 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 2704324.348 2690548.488 516380.7936 935397.293 1955430.279 1856650.528 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 1365501.544 1431943.612 893370.5832 0 451.0926_78.8 C11370 N-Ethylmaleimide-S-glutathione M+Na-2H Unique NA 451.0926 78.8 2 451.1101_69.2 0 3698124.186 4835366.479 3562839.817 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4472939.932 3989660.224 3614458.524 4735167.868 6956828.079 6879924.825 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2787068.499 0 2693790.188 0 0 0 2775870.975 2704446.681 2692425.671 2688765.712 2688304.407 2709712.467 2755194.523 2689687.897 2688866.33 2702245.888 2688735.016 2694400.501 2687907.48 2849354.303 2700081.761 2915367.213 2722163.02 2688981.23 2687460.457 0 8850294.75 9749071.737 5380503.659 2499025.798 4733313.395 4544398.178 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 0 0 0 0 0 7778870.473 7877746.012 2917623.098 3421452.558 6296832.786 6448652.181 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 7741771.118 8158787.95 4129015.484 0 451.1101_69.2 C19480 N-Nitrosofolic acid M-H2O-H Unique NA 451.1101 69.2 4 451.1145_288.9 797766.1388 1754348.756 1131156.047 1175445.303 2098463.887 1343480.527 4415742.39 3632159.05 4472299.634 4959420.18 3807799.042 3946824.392 4651680.74 3744340.403 2777989.593 2844242.12 7836856.126 5919644.043 2469440.783 4692842.802 5372078.703 4394489.845 6262932.036 2023528.25 5181476.705 6316071.668 5916247.876 5493296.693 6110617.335 8592476.076 3690550.089 2346334.468 6168471.041 3405059.435 2972723.606 4111369.094 5561864.593 4404977.342 5977578.012 3688438.13 5805410.161 7457290.475 4759383.907 4277084.656 5022433.389 6652409.864 5591923.399 2376299.532 2936641.396 3280480.78 2587312.943 708911.2376 4306904.83 3425480.251 1327100.584 8616218.763 4627574.708 6002027.129 6649088.69 4508920.122 5042809.997 8024682.102 5744792.754 5284971.105 3868876.991 5055065.484 4970599.97 9071260.346 2893847.326 3277060.287 4160135.633 5796579.448 5531715.009 5220290.276 2238754.967 6240598.974 3070251.545 4034631.387 2390070.034 5535295.845 3506433.577 3546318.927 3761725.492 5307854.11 2797362.008 3139164.497 4833675.162 3115736.522 0 2878035.042 2996586.284 4690604.272 0 6863614.73 790802.3363 0 3480408.882 3948129.928 1942737.134 1227300.519 3502093.171 1759365.305 4162473.442 1669017.594 3549003.964 1707401.631 4820621.72 3212997.918 3109180.347 3733192.385 4989331.028 3270660.379 2120215.059 3832826.431 2100214.948 3289499.698 5419962.505 4920457.435 5572497.569 4729638.017 10370507.92 7716731.943 5392969.313 3400478.554 3813690.717 5842337.77 5975405.313 7788500.964 6307102.832 4673906.905 5286677.888 5843752.109 4692184.95 5849269.234 5207021.29 4639745.699 3114953.498 5263896.197 6575190.159 4804395.068 12408551.79 8673581.398 1185759.892 2059395.302 0 649062.1769 344964.4829 638324.6744 2521350.278 5922879.571 3151260.421 3430028.793 3532401.801 3397018.841 4862112.034 4750552.255 1739868.742 7973840.988 7065008.886 3077929.313 4321823.967 5028865.252 5458136.587 5604446.825 4017581.518 3714858.35 6966286.418 6400586.527 6662544.795 3931685.59 5016210.177 5652851.858 4432507.031 6223707.138 5815170.231 5935057.73 5086347.198 4646020.632 9497129.993 6300658.198 5543278.151 5328650.885 5619323.416 4869030.763 4863441.971 10669127.09 9527456.378 438417.1802 729386.7604 567942.3026 2848102.665 451.1145_288.9 C06831;C09971;C10544;C11446;C13680;C18856;C19480 Dithranol;Anthralin;Stypandrol;1-Acetoxypinoresinol;4-Dihydroxyethyl-89-epoxy-enediyne;Lophotoxin;Flurecol;N-Nitrosofolic acid 2M-H;M+Na-2H;M+Cl;2M-H;M+Cl;2M-H;M-H2O-H Multiple NA;NA;InChIKey=NATDFORNCKZPCI-UHFFFAOYNA-N;NA;NA;NA;NA 451.1145 288.9 4;4;4;4;4;4;4 451.1684_185.7 1488414.142 945136.7278 669343.7134 557795.5828 641498.2817 758185.9501 1842538.185 2758348.895 3119254.99 3114851.424 4352494.595 2481528.991 4117445.269 3080964.079 2120022.778 4469942.768 2364352.526 2428230.5 4030991.238 2711885.454 4673645.24 2844009.788 3443826.748 3389979.518 1096002.659 1098234.182 3299504.951 5589052.091 2893033.162 1068901.068 4851118.874 4371003.134 3523861.622 4745059.29 4470503.078 1401546.532 3052302.366 6128338.361 4494627.223 4008136.993 2501543.264 4056252.436 2126032.059 2886866.503 1212988.419 1156490.069 1012527 988581.5261 1053797.673 1419069.165 211530.5589 390187.6179 230349.2317 312675.6014 4107435.404 4424795.663 2947036.728 2286267.634 2144960.734 3119146.391 2662109.723 1935123.166 2671922.03 3203041.224 3270678.286 3576082.988 3061437.421 6169714.087 3641618.151 3472023.902 4439869.127 2618330.847 751618.0751 736472.2462 2311479.255 4310887.468 2278072.172 5341647.822 3771862.686 3722531.952 4697051.729 4112653.969 2306828.447 3222278.788 1996960.26 4759602.138 2267852.965 3749937.272 3514470.432 2930421.265 2202311.186 2978635.095 805925.8811 762051.896 814132.5079 564708.2823 2008023.865 1481121.39 391067.7576 405921.7111 0 0 2966953.838 3501427.89 5252158.271 4905321.618 3290341.23 2826313.96 1845214.953 3946930.257 3382672.722 2197248.213 2667389.165 2014605.002 3603261.157 4845143.417 2504468.578 2297042.261 3725663.85 2535671.206 461076.1122 456358.1512 4568519.306 3898903.844 3403867.527 3232574.824 4785548.166 2933723.481 3901702.8 3068272.217 2717800.414 5147836.749 2866449.997 2227439.187 2771953.325 3182434.499 3448621.641 2800755.649 4346538.244 2841515.297 439147.648 393148.9641 0 1038857.953 3286003.357 1531554.706 1113785.348 988265.5712 340714.45 446958.4685 3052036.852 1949950.664 2940966.783 2675072.706 1749952.151 3084000.419 1072112.79 803878.4477 4033807.334 2660855.087 4337231.406 2520259.416 2133580.509 3879586.841 1792370.031 4774751.831 2131485.524 946982.1647 956166.3777 2488755.08 4126397.261 4150377.873 2674963.051 2492275.99 4354038.281 4031205.299 3097993.369 2652360.133 4997996.35 4833949.792 4434829.592 3090199.217 3456274.553 4205039.172 7096268.925 1123735.496 1084243.668 2817206.843 1910960.94 2827929.934 2961781.419 451.1684_185.7 C07310 Spironolactone M+Cl Unique InChIKey=LXMSZDCAJNLERA-ZHYRCANASA-N 451.1684 185.7 4 451.1774_192.9 2732491.213 0 0 0 0 0 0 175787.2843 303661.2497 309979.955 0 181930.1579 527714.5173 241192.7264 86979.69483 589105.5753 144674.3201 140964.667 484683.9949 157380.4771 663627.1662 209656.7085 340073.6239 361584.5884 0 0 276092.6833 989195.5023 231564.947 0 695109.6414 515924.5362 422329.1674 675817.7263 588485.5371 0 254604.8545 1092113.92 676405.3745 564610.7593 191787.9729 569063.4007 111169.1189 288414.7867 0 0 0 0 0 0 0 0 0 0 412534.9613 452036.2789 196838.1563 0 91898.8868 227315.7939 191926.9076 0 188144.9924 251853.8636 677301.1432 323267.7318 249642.5337 1628648.069 306028.9105 247438.8116 440246.7459 195727.4195 424493.5562 0 105745.058 441720.9658 84138.09937 572001.7718 301768.1274 251382.6035 465473.3203 375545.9039 398873.0676 271230.4729 61493.10053 492994.9102 143673.2544 637187.8215 248405.0004 247840.7563 101521.4686 222531.3416 0 331908.4865 2621974.759 803366.3902 0 32144.99319 0 0 0 0 181476.7545 264957.9839 386475.9825 372267.1931 238945.4165 216000.4132 134383.3879 260431.1803 227013.4851 129682.2958 189210.8093 133393.6169 244291.5472 371957.062 191861.4478 170568.5548 281220.0035 193401.4239 978727.9414 1199397.12 333969.4183 325049.5178 256299.5162 238745.0701 337249.7169 204046.6957 276386.2726 212662.8727 212772.6574 375275.8067 189176.2079 169619.5792 223491.831 224717.8314 252888.9284 366247.8302 304854.6854 229832.0045 411878.1127 516799.3979 0 3480288.42 2067250.979 373094.3976 274997.3381 272377.5516 0 0 174296.7778 144774.3108 192412.4866 0 150993.3405 188719.5764 161806.8739 0 216442.518 189094.2446 230507.8015 169685.121 153311.1182 214593.6538 135078.4219 331714.8577 162269.8127 186729.8261 203693.1989 181001.4884 242369.9819 224311.514 177464.4972 170835.1442 241080.8072 234929.4259 208746.0159 161777.1934 279721.3568 262459.2516 244714.3564 185844.2292 220976.5044 247284.2256 344101.6507 101604.4004 125905.9892 2900220.36 2620714.988 2196081.578 1275093.358 451.1774_192.9 C07349 3-Demethylstaurosporine;3-Demethoxy-3-hydroxystaurosporine M-H Unique NA 451.1774 192.9 3 451.2309_50.3 969874.1321 5175576.344 0 0 0 0 0 0 0 0 0 767318.4133 794701.9069 1034961.544 0 0 813035.1905 603557.6157 825589.5866 530322.0931 2068744.749 0 0 0 0 0 0 1678263.815 0 0 0 0 683336.486 532642.8615 0 0 483732.289 0 0 0 0 0 0 694068.1436 0 0 1483562.529 0 6957585.718 4292234.877 0 1002470.339 0 0 0 741404.6155 0 0 0 457661.9542 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 162259.3843 0 0 732512.2346 0 4069235.095 3155198.675 857232.5341 883996.8531 0 0 0 0 309916.7479 0 0 0 0 0 307942.5493 672978.0606 0 0 0 0 370330.1125 0 0 0 0 0 0 485859.575 6188282.863 579031.8016 0 0 0 2614036.308 0 0 758828.3295 0 0 0 0 0 0 0 0 0 968747.5707 0 3764195.5 2911881.333 213168.2012 356619.8878 0 0 0 0 0 0 0 0 0 0 4057947.916 0 0 0 0 0 0 0 0 0 0 0 2231361.894 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 810223.5983 693150.6214 4455477.604 774248.1395 451.2309_50.3 C19992 Rhodojaponin I;Grayanotoxane-56101416-pentol 23-epoxy- 614-diacetate (2beta3beta6beta14R)- M-H Unique NA 451.2309 50.3 3 451.2636_191.2 1704504.885 1190153.429 616504.2864 649302.8452 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 650786.1713 572023.0375 1080971.845 0 769254.1731 818877.2937 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 751791.5746 720780.6335 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 921539.3061 810429.4989 828833.3716 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 721862.3616 473493.337 703141.3652 1700164.508 451.2636_191.2 C07670 Repaglinide M-H Unique InChIKey=FAEKWTJYAYMJKF-QHCPKHFHSA-N 451.2636 191.2 3 451.2717_189.6 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 793074.2101 0 720755.4157 283557.186 204712.8754 350365.3931 0 0 371410.2206 0 0 0 0 277018.8035 69165.74997 67778.45339 0 0 0 0 0 0 0 0 0 0 0 0 0 0 74556.99333 0 0 0 1838451.259 0 148475.6524 0 192299.6473 427249.3388 144711.3321 0 0 228709.3883 0 0 141943.8717 0 0 217219.5128 226570.6194 0 297213.0585 293943.0363 475737.6332 165698.8856 304761.8146 131818.6983 284423.3943 175675.6391 338581.6553 336070.3688 345062.1143 611856.0852 0 335764.2867 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263432.4034 0 357567.3775 274720.2161 0 194558.4774 0 0 0 0 0 0 0 0 0 575448.4442 0 0 583277.4814 579114.9001 0 581383.3594 0 0 761746.0698 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95865.87676 0 211669.4159 0 0 0 0 0 0 377024.7574 111566.101 0 0 0 610880.9878 0 0 0 0 0 544842.1885 0 297474.6058 0 176559.0016 411858.8227 0 0 456521.6747 0 345795.7548 0 1157213.564 0 0 0 451.2717_189.6 - - - - - 451.2717 189.6 4 451.2814_263.1 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 750573.7578 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2247092.81 0 1373581.26 0 0 0 0 0 0 0 0 0 423360.767 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 927387.0629 0 0 0 982475.8576 0 0 0 0 2042830.877 0 0 0 0 0 0 0 0 0 0 0 0 1807014.279 0 0 0 0 0 0 0 0 2335413.799 0 0 0 0 0 0 451.2814_263.1 - - - - - 451.2814 263.1 4 451.2891_285.1 469620288.6 665715136.9 451348213.1 623668126.5 1169792601 1340546443 1891741060 1654524653 1244651351 1526878760 1687966255 2061960341 1701670181 1053403091 1282181479 1525837949 518415319.4 1302486347 1100595248 1504705553 1837989944 1790780661 730934299.3 492100158.2 956555018 1903121965 1151245563 2281953212 1113050104 1337521472 1382197655 1748210881 1464643554 885159965.6 1450980338 764047530.7 1137736825 1640701759 794600530.7 1437178432 1452881650 878658399.9 1507890240 1003157373 999079749.5 1945708021 1339658730 759313677.5 896607611.3 713265662.4 1125515814 1387016175 860235979.4 953017374.6 402501020.5 858751603.4 700287956.6 1777398993 497628304.4 1530870728 1688513904 1631910638 1238374552 480830305.7 681970267.3 940999633.4 668677324.2 1971984345 1685147036 1520293106 1740425779 1153408203 1230955136 958279007.8 1296400071 1130345842 1621732443 1738341327 1605676713 1807127142 1576279987 1992811071 990577402 1821553588 2075453666 1481168756 1208610927 1121793328 2000224884 2164787244 1397254168 1229678659 877577959 615726072.5 1846361228 758158609.8 1229347315 819480972.7 200609983.3 1005893474 526400799.5 524057163.4 788486364.6 834750696.4 1013175623 1128942307 1812462822 1178618203 1037877153 991695163.2 2267568674 1319187199 1305713342 1076927521 1334517100 1815185108 2565123380 874490939.7 1053715459 910456722.9 2046901401 1622810212 768725879.6 967348947.2 1841530092 1679888830 1202631853 1239612199 1853299334 1122884424 1935655281 1402913204 1597888335 1427347666 1087017833 1587959360 1673329173 1478336540 1166823448 1206850471 1580147155 1248837247 1400151495 1162062552 538888511.3 934881705.5 2181869595 167756213.1 691461280.9 751692069.1 1785838454 1298631045 1646597728 1818862181 1138354608 1883847036 1844210297 771052432.3 1537052291 1621035846 1938688307 1439316136 1631073129 1932499447 1294818800 1544640144 1019949620 2231014960 994815702.2 1136607942 1099567228 1368808189 1490001836 1734548538 1116822309 764175215.4 801017112.2 1582914154 1444495429 1545460581 1273627459 1028058021 1426145406 1737824614 1758411725 1038366397 2010234091 291145748.1 211556396.2 0 0 451.2891_285.1 C07540;C19260 6-Methylergoline;44-Methylene bis(2-methylaniline) 2M-H;2M-H Multiple NA;NA 451.2891 285.1 4;4 451.4633_290 1596265.763 2248884.323 580452.1951 767255.8456 2399540.624 1214343.301 4093834.84 3466578.451 4294082.046 2735672.208 3036470.109 2775786.589 3227486.095 2224795.763 3726677.73 4213529.131 2390082.717 4245238.553 2724873.889 3399507.968 5334716.8 4243849.955 3838369.514 4603786.466 3304369.3 2540056.765 3614384.731 1705743.237 2420667.462 4813031.085 3528662.356 4650196.627 6864162.106 5938344.028 4430654.153 3878076.514 5618708.067 4825816.479 4758503.977 7790988.779 4308857.253 6234217.772 5038299.335 4890644.179 3670359.025 6796331.07 5376281.653 1153957.909 1073179.403 0 2338786.258 2744101.218 1193886.491 2427759.135 1831476.234 4197627.333 4529678.027 6507784.032 3313448.964 3822135.145 5778457.027 3612821.964 4816045.438 3851312.591 4137086.987 3130219.894 4435673.325 3369915.664 3158897.879 5412523.999 2728331.495 5604719.969 6504815.939 3549960.359 4556178.103 4310973.681 2561956.073 5076796.511 3308863.786 3225233.074 2158457.379 6180579.563 3732721.153 1425955.807 3285373.047 1194504.153 4396514.213 3381467.637 0 7528995.651 0 3675598.062 3303978.831 6165468.494 2282642.975 1919491.434 1173054.009 3239061.336 0 1428045.638 1448640.554 2145011.786 4142557.218 3713622.163 1897305.48 3201175.867 2808090.153 3396700.744 2614047.144 2094991.783 5280372.914 4312051.403 6027450.149 4706530.14 6783976.752 1812173 2620027.855 3739965.168 3121718.908 2948945.285 6110413.404 6569024.82 4575077.581 3091410.126 2842737.384 4848988.877 5984642.47 3768048.774 2797293.879 5367782.113 4067842.238 2437141.245 2446762.876 4055650.566 5861425.978 3646763.458 3980936.942 6294085.71 6252424.868 4550915.33 8020013.86 6668264.21 808317.6797 2681164.243 4280818.233 531183.1349 1498055.207 1159661.18 5512680.532 1382271.742 1851965.333 4004821.488 2784032.5 3296672.821 4344118.217 3064202.086 4533460.845 5373176.74 4874993.751 3355335.956 4673965.073 3652039.906 4463556.298 4983531.602 3094904.107 4412487.004 4285477.534 6916253.3 3925587.47 4290831.898 5803437.781 6109185.267 4527373.93 2377265.505 6345058.802 5237106.564 4796960.256 5074401.042 8145401.698 4138991.387 5354045.868 5221035.328 5288897.624 4456878.146 4979110.757 5610696.535 4524892.763 1650458.119 4584582.858 867409.9927 0 451.4633_290 - - - - - 451.4633 290 4 451.8304_148.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 101228.8338 0 0 0 0 0 0 0 0 286715.0423 0 0 0 0 0 0 0 0 0 84576.35077 0 0 0 0 0 199846.3665 0 0 0 0 0 0 0 0 0 0 0 0 0 164375.572 0 0 0 98611.67578 0 0 0 0 0 384629.6039 151498.8781 0 180499.6603 206418.4367 0 0 0 0 0 0 0 0 0 357840.5678 144909.5812 0 0 0 0 200834.5982 0 410165.0985 0 0 0 0 0 0 0 0 0 0 0 142316.9273 117750.9006 0 120428.8757 0 0 300776.1573 0 90890.55342 125095.6456 0 103268.658 0 0 0 0 0 0 330970.1465 0 0 0 478898.6121 0 0 0 72676.21075 0 83869.42702 119958.2511 0 0 0 0 0 268363.5093 97676.05914 0 0 211870.0571 0 333988.1884 0 0 0 0 0 0 164084.8404 87180.99169 0 242693.0295 0 104287.9182 0 332180.4355 0 0 0 191741.5493 0 243459.8842 0 0 0 0 297425.5567 122676.6595 0 0 187874.8582 0 45119.85633 0 115637.6302 163890.9911 213946.8218 0 149547.4574 0 115729.6265 363883.6663 0 0 167619.0306 0 143343.6229 0 0 0 0 451.8304_148.4 - - - - - 451.8304 148.4 4 451.9641_33.2 1876108.158 2358546.449 3919075.362 2984159.382 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2474159.88 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3017032.592 3406358.23 1655729.965 2418497.063 3555048.087 3858398.052 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 892024.5226 2716027.304 1850509.62 1765721.649 3591866.584 3625494.696 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 1260955.615 2496045.238 962192.5183 1832070.802 3785247.586 3893872.702 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2100782.961 4272747.452 1766533.739 740504.5325 451.9641_33.2 - - - - - 451.9641 33.2 4 452.0691_195.7 1445427.619 1263348.022 1206385.649 705044.8074 1138751.689 1154468.801 1124154.242 928539.1153 877463.4406 446121.079 755464.526 883347.0993 865479.3707 821567.5425 895494.7309 715978.9295 905556.5244 851674.6567 889407.4274 971094.389 915288.5352 780686.6382 881052.2976 1298892.753 677732.488 647915.2634 1112596.268 1266397.753 757935.4271 1007684.698 1202474.608 1060984.507 920585.5758 950567.3119 954506.4682 1228130.415 1204578.303 842387.1688 792277.2864 799734.2521 719506.6172 617693.409 524625.9028 578296.9071 353416.2198 385571.1786 670868.9793 650177.0108 275661.3858 786976.1955 349275.2276 673353.9063 859527.8251 1208394.25 1215409.623 1267389.25 986477.1174 843026.7901 835936.6327 884038.4849 752011.5085 679692.3824 723841.1962 572195.7208 607667.6009 1011911.08 1059568.059 773002.4972 879194.7424 707761.5437 1100791.164 881771.9355 685597.4912 721955.2814 792711.1213 888728.3435 818138.3721 847752.1235 906834.3716 768518.7756 855248.3231 897851.1086 978697.1198 840332.6261 886987.6835 851911.299 855676.4171 853873.4365 1049793.805 772142.474 860454.4833 1062798.18 489880.3835 573994.8662 1580472.671 1891644.291 809077.4481 390185.9076 514417.3884 578034.5865 1265740.48 1322490.224 1162959.863 1408573.441 1179883.129 1206921.422 1069131.968 1094348.798 1013898.396 834312.4322 728543.083 803819.4923 730345.0449 755892.695 1021815.753 861574.4637 878526.0959 907223.4563 863678.5254 761532.6018 738233.681 771148.384 859105.1872 877775.1012 817606.8766 610700.3762 797856.5656 845023.1492 710757.1303 700720.4648 618091.1857 878010.8951 947609.1033 1212371.63 728900.4969 834883.3017 887341.2425 881765.5143 830293.2984 996538.2907 488015.9161 581062.6768 1449371.107 1812294.462 1553214.392 1026563.053 869653.1691 916217.8887 1410162.893 1489972.659 1240461.455 1580735.787 1501310.02 1283530.001 1136038.204 925138.1717 1346364.403 1214987.581 1220445.615 952897.0339 915899.3329 753813.6398 684745.0251 922509.1243 1044489.273 1150681.423 1087598.481 910191.5548 885923.3323 601319.5065 582668.5962 724321.7284 785853.9972 809871.2728 681202.6562 547325.0273 708501.7298 983857.3333 655249.2641 796942.0955 716233.2031 856195.632 650572.4613 665380.4921 530984.368 445817.6198 475190.9149 842167.3891 808245.7723 990407.6963 625294.9176 452.0691_195.7 - - - - - 452.0691 195.7 4 452.1005_204.7 0 749929.5986 376284.6406 403864.8149 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 141929.55 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 419280.3311 484155.4834 361706.5371 0 383113.9337 379846.9992 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 482221.8105 502659.6087 0 565253.1528 267913.0699 385440.1258 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 267677.6112 456574.3115 453180.8503 281768.2129 0 321753.5168 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 616302.0004 479971.8634 516039.1934 344089.866 452.1005_204.7 C11742 SB 228357 M+Na-2H Unique NA 452.1005 204.7 4 452.1165_278.1 0 0 0 0 0 0 104788.3869 128754.9098 95246.17078 234060.772 294626.1843 164290.9286 397447.462 140415.4683 241896.7038 573243.1308 215058.296 381310.6103 352413.0508 242797.6538 107384.8077 114435.8941 274765.1593 206432.9658 330252.9811 318310.6979 220638.7224 265794.3606 146938.3921 165618.7343 412319.6825 264844.4644 336942.094 754699.4748 544624.4503 242611.5447 395841.9155 296750.5027 305044.0237 162322.2703 573424.1176 261534.9101 301952.4504 361910.874 218893.7364 254196.4075 509826.6071 295335.6184 0 0 0 0 192079.0706 351794.5251 188927.615 105695.4398 142877.2804 143355.3527 163404.1052 245583.1512 610202.7109 251182.6544 116276.846 130789.9103 125100.6334 707700.6219 199476.9334 262907.324 217120.3619 304876.3775 170735.2685 404299.1966 434920.3418 259136.105 263446.868 340807.8751 371347.8995 553336.9815 170177.5175 284763.81 272685.0928 367943.3467 561223.3722 492370.502 176014.6147 219680.3563 215635.85 324716.0184 201062.576 200616.2309 229074.5135 387159.6188 571266.1358 314087.3819 273857.5598 286356.6633 0 0 63396.34485 138625.703 301005.2475 206651.6081 96496.41659 111204.1489 175626.2809 118269.1265 135155.2894 178831.6811 314009.3222 117975.1219 267785.4593 676069.474 259705.1085 150347.0037 301560.5137 491830.9282 342302.6579 203436.6578 176296.1475 396422.6923 464976.2367 304361.4018 203064.8887 503549.8414 459129.5703 379608.8368 294937.5661 512636.0152 210648.6378 354751.8075 262717.8027 346774.4606 397986.5102 341110.2681 335096.8173 489298.4642 258219.0553 584691.6929 590831.3406 220343.2851 621905.1001 249248.505 93228.25902 351627.9236 54070.73807 119064.8884 75956.9029 101690.8447 155813.0686 180335.6013 98562.5769 78846.35181 120044.1572 74378.6699 287760.5701 177357.9712 135026.0543 418719.4034 132014.5369 242503.2145 447770.714 288009.9015 275562.1313 161056.2008 323674.6775 159921.3473 157774.0797 588873.7231 670228.4743 234435.3161 306241.5165 214826.1947 446658.3695 344921.5202 335929.0179 344214.5866 481654.5516 434787.9203 190241.3292 490898.8587 457732.5909 248923.7449 614275.8414 757748.2406 537087.9914 228720.9773 394215.1748 521378.3831 541464.8949 180614.3676 51147.68863 452.1165_278.1 - - - - - 452.1165 278.1 4 452.1715_185.7 484879.877 0 0 0 60802.85242 120045.265 398939.8074 631229.0407 746943.278 805803.0065 1009292.177 556893.3886 1174831.881 703600.5471 485660.9566 1083015.31 555244.5926 557882.756 953142.6598 635166.0855 1090350.275 675744.0643 805080.7324 818457.1681 230169.6215 243831.5552 791100.0824 1388308.545 690282.6924 222311.4677 1215209.876 1065428.676 865104.6734 1307158.423 1169258.385 291079.6837 748625.5168 1556133.131 1108962.413 1000028.08 579346.507 982391.17 504140.2206 696988.5294 241058.0495 222929.3735 231739.1873 0 0 0 0 0 0 0 995108.2424 1053224.281 625797.1535 398944.0604 391050.7777 656618.9392 559513.3558 265458.7705 543380.2289 691425.2569 733258.916 799543.6378 640790.3243 1628952.891 761440.8279 676148.3678 1134519.733 518809.4869 0 36968.7524 435348.2574 1159596.916 408307.9187 1414948.909 926725.2068 888195.4332 1182628.926 987133.6333 507342.925 743359.5638 366584.4662 1245672.605 407967.1334 970638.6964 729199.9887 661604.3406 384353.825 664493.2765 67230.49487 0 0 0 0 0 0 0 0 0 633326.7531 827984.1261 1378937.651 1287737.071 763242.0149 630384.4197 352994.4303 932592.4796 819151.2481 464760.4862 608898.0874 427899.7638 921398.6814 1234931.811 540026.3253 486836.0688 848755.3249 547803.6468 0 0 1187254.939 990806.7937 811671.7356 762848.2017 1219507.949 656506.8741 1014659.434 725263.5291 575873.1255 1352006.998 691210.9302 469497.5107 710775.2188 761170.5769 797613.9748 606521.0033 1080584.944 603440.0516 0 0 0 117950.1391 598794.6229 309514.997 231568.2533 212263.6645 140982.822 0 718273.9063 498644.1274 712628.1476 678698.9911 441171.7785 722135.2625 306933.851 151572.0573 1032801.854 663667.283 1099605.548 609216.1025 515493.3194 982036.2601 475213.7306 1192983.169 539830.4653 234535.0168 228337.6357 582825.9172 993260.0205 1069919.579 664627.4407 629596.2353 1044026.013 1019004.122 766936.6397 688506.23 1253033.675 1179489.148 1141280.534 791222.7685 827654.9511 1045199.805 1771896.437 238523.7164 296641.5512 532639.0481 0 0 0 452.1715_185.7 C06970 Doxazosin M_[+1] Unique InChIKey=RUZYUOTYCVRMRZ-UHFFFAOYSA-N 452.1715 185.7 2 452.2742_201.8 77526725.5 104879613.1 84930091.39 83911014.18 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 16346658.23 0 0 0 0 0 11564132.35 0 0 0 0 0 0 0 0 0 0 95092206.05 89900473.4 95370974.98 85282566.53 104511786.9 106961598.2 0 0 0 0 0 0 0 0 0 12601767.23 12853804.1 0 0 0 0 12327779.71 0 0 0 0 0 0 0 0 12895352.4 0 0 0 0 12267074 0 0 0 0 0 0 0 0 0 0 0 12310602.27 125445927.3 119920659.7 88079384.41 77889665.03 81738768.36 78873198.03 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 98493720.6 94121834.94 88706055.25 84927644.88 79127192.53 78886360.4 0 0 0 0 21500525.31 0 0 0 4810960.667 4394722.091 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104586246.1 101358837.3 106055081.6 80112291.38 452.2742_201.8 - - - - - 452.2742 201.8 4 452.2925_275.5 150667309.2 188202652.2 144040980.9 215808120.1 315114617.5 329653526.3 535458856.1 368904436.5 220319238.4 436884760.5 591055356 417562998.3 385947790.3 335109164.8 394879734.3 363546955.2 314808907.5 272109797 394407090.6 411995352.6 491300359.2 642584873.3 425294171.1 419722175.9 656858511.3 671039709.8 433167193.5 319342079.1 572135197.1 494693624.6 431521346.4 426076236 414450874.2 418834576.6 503920962.6 692576103.6 454901864.8 458054045.5 483962652.8 472437049.6 478120928.9 450351251.4 726278123.7 640143055.2 778909258.6 0 51564987.23 40025320.99 213727246.9 62711937.85 144207990.3 268368191.9 219628686.4 511006191.2 421720355 648540689.9 657090984.5 596303556.1 329889145.9 230465418.2 347483009.1 714718112.9 424002231.4 504915022.3 391433087.9 221032106.4 182270214.8 399933528 649532875.6 314637829.6 410422746.4 448316503.1 276886528.5 355531135.3 394696775.3 362712537.6 510556436.4 424969968.9 363454422.7 691228675.1 542137379.7 202964610.2 640154858.9 228492504.3 368821520.8 396455464.3 459288818.7 498150511.4 312012290.6 551304874.9 423712571.8 343721523.8 536136359 274971281.6 143949611.5 176557957.3 199066585 101287103.3 193593156.6 197627900.6 100168064.1 298244845.7 440713850.8 397255908 462539349.5 397664088.7 440269772.5 279910063.6 300698211.6 428581630.2 534756814.3 452727285.4 436028613.7 350855446.2 551076370.6 250163395 371721582.4 577763325.7 490604103.1 382179609.4 368978437.4 196420766.9 557906354.4 505782676 575407702.8 575567225.9 515749298.4 435835128.6 441503964.1 550226298.6 376718058.2 226220349.4 316782993.7 368842608.6 342534888 426988042.3 607361063.3 461892942.6 471011053.8 302381459.9 608441290.4 629863417.9 464719841.3 150473093.8 211784784.2 94939755.78 61485125.44 198524247.7 339135750.5 337690492.7 663105010.5 749352769.5 190874427.6 687549664.3 474495531.6 458153931 307241315.3 335719197 512477803.2 758625613.1 335218546.7 257726152 497255291 559042779.7 343403697 437576649.2 272741945.3 549821635.9 755180651.5 369657191.9 560018441.8 476882830.1 326578316.8 520480191.1 336719136.4 294558121 511441078.7 266401324.9 435885361.2 385836073.1 434994747.6 589214331.5 299845185.8 310017442.1 572455535 266554131.5 180589445.4 201424413.2 355747002.6 192051236.5 153365749 452.2925_275.5 C07463;C12272 Terfenadine;N-Oleoyl dopamine M-H2O-H;M+Cl Multiple InChIKey=GUGOEEXESWIERI-UHFFFAOYSA-N;NA 452.2925 275.5 4;4 452.4509_204.4 320069.7505 522028.3406 418232.3877 430056.5616 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 81174.85301 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 481780.323 464943.6774 479563.1382 383000.7078 473538.0364 434904.3138 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 424806.4889 384726.0101 271777.9932 292717.6626 342980.3061 425276.5634 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 452318.2185 438155.8757 405928.1901 377129.8885 380692.1034 378245.763 0 0 0 0 120945.2762 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486456.4349 529372.0654 549529.8835 290617.1775 452.4509_204.4 - - - - - 452.4509 204.4 4 452.4669_280 0 0 0 0 140184.0395 263837.2223 182787.3604 289740.707 407987.6291 341390.3551 213711.1441 131449.5582 93964.42526 144754.7492 182207.0194 239893.6121 143295.5062 217682.6342 295745.4882 406382.2521 395573.2265 115541.2232 248986.7861 94201.4561 334838.7949 162918.0234 176205.7343 346633.7009 146130.0874 469860.3681 218534.2671 276223.6566 209722.8731 260171.2853 102035.3601 539020.232 297986.4434 324890.4919 222674.2659 159795.3694 468083.6856 233735.0056 194049.4714 190378.6399 143559.1069 276690.7263 706566.7707 678223.7563 0 0 138452.7898 407603.2637 105007.9113 189899.288 124348.2962 174269.3218 220622.5669 147663.7759 73831.4236 164206.1572 256609.1174 197951.1757 225523.3758 109378.3251 139806.4185 261321.6543 149070.8614 400112.5413 154628.7969 0 132363.1553 297251.8797 388090.7742 452936.6586 189255.7211 0 274144.7509 31835.55409 139840.8395 441672.934 0 0 597378.3134 0 559198.733 217044.3558 0 227376.8902 240298.0343 147620.489 260106.4915 0 210708.8204 440531.5676 887011.5817 523496.1551 262381.4014 153523.1145 513926.3253 451115.9505 146619.3124 103659.6352 123194.8203 80788.80116 440834.7937 119109.2748 232633.7638 162961.494 356078.9675 365642.6656 184876.9253 386789.2617 299873.4033 195583.8024 451663.1613 124188.9065 126951.5556 393420.6672 460530.9587 145141.279 505631.1248 415338.5162 87783.67075 96212.65179 297058.7732 262765.8196 250161.8375 57865.58318 234666.0597 163841.1415 162645.1755 192676.493 275066.7807 87404.49151 282851.0362 239618.9625 66736.6042 153021.4374 117269.7922 159694.7501 689497.9951 294593.1008 999016.2396 872630.6842 0 101253.2205 352379.6903 376473.0581 122310.2794 87412.76729 86826.41421 64443.7594 214742.9125 92354.62045 128684.7514 214585.2707 204768.0921 31775.95921 156189.4214 357709.3464 160713.9267 538928.1906 142614.8724 136212.9216 61315.30334 239979.6481 273577.5969 333946.3445 367159.1762 176810.1245 306919.9717 333016.6092 248273.3005 182158.1687 409319.9873 378794.7105 436289.3364 469007.8588 469719.7261 348385.7539 200999.9781 167123.522 570523.4895 64140.25247 134543.7368 1042821.39 978959.3167 584193.2847 644340.7553 408351.2031 234498.1353 452.4669_280 - - - - - 452.4669 280 4 452.5826_207 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50602.23995 97414.46932 148203.7997 0 165797.8671 248155.9434 283121.2676 101738.0745 221086.7556 221456.216 180404.7875 135629.5868 124738.2014 184154.4867 187447.2218 139996.4038 62292.77264 156246.1808 244047.5867 61810.01642 127846.8814 196779.8785 255013.1073 265364.8861 213310.2618 0 251004.9478 0 0 0 0 0 0 0 0 0 0 0 0 76895.55465 0 126894.1328 97552.32932 195287.9104 224841.9941 238814.25 130759.0167 161436.1417 126753.0521 257377.8893 219516.5301 285314.4901 144788.6279 0 84446.16995 190663.894 203169.9663 151112.534 80658.91329 151379.5324 137677.2414 222386.2682 145271.5324 218965.3927 237741.3121 192775.8182 181184.7923 149813.4715 105234.9605 110039.9424 149563.6138 128696.207 149332.5448 187729.5489 176052.1604 0 0 0 0 0 0 0 0 0 37563.15767 68959.46325 114769.4405 160738.5291 238253.2061 218030.4863 154288.7703 313639.7223 241603.4459 179254.7888 270915.9119 256311.047 223102.3926 187260.4267 143694.8839 158688.255 183123.3459 96444.93035 88846.15763 183936.8909 218959.934 136301.7691 178228.5391 153384.914 221982.308 297988.5796 173520.1039 182594.6438 141254.2492 139380.8891 133829.7943 171568.4863 136725.6952 99737.31152 146559.4447 136863.6659 100444.9676 143739.2051 153873.0038 0 0 0 0 0 0 0 0 0 0 0 0 91046.00659 0 285478.2475 175024.6758 184667.7462 109484.0247 202228.242 109705.08 156258.052 114381.1057 168411.6254 182673.7832 153267.4795 74827.47259 74524.35894 196349.8095 169920.6811 170450.6183 125478.8984 210639.8783 215407.0801 143505.8803 243413.3671 162272.318 149228.9414 149357.332 230885.7861 144033.3985 255001.6494 268698.8882 180121.9719 139208.514 181735.2287 0 0 0 0 452.5826_207 - - - - - 452.5826 207 4 452.7015_24.8 17112808.09 3666922.441 7779909.011 7981362.452 30361414.69 28734884.04 25043834.8 25757747.35 29353003.93 33373687.88 30160043.37 22873494.61 22901959.34 28234658.89 23787246.85 30839339.56 21667044.08 18389716.49 30452945.88 23710140.5 25707482.58 39613147.57 16630504.08 28461111.35 27696532.88 26063586.22 20782240.61 23265881.96 33204416.19 28644065.98 30219537.67 26361586.76 24408998.78 25336828.32 33140984.16 23562364.73 23807067.3 30976090.05 21257804.61 26242269.7 36389722.02 39182960.31 30700687.14 30083727.02 29206766.06 28304823.61 7583583.145 7147642.526 4587825.26 5391126.528 7515690.574 8003894.224 19411775.47 19106771.33 31537340.74 28653069.37 28674935.44 25298665.66 30872137.31 26487466.75 24119330.84 27812210.84 35811991.14 31732216.28 35068430.1 22933057.85 28815989.56 23652260.05 28106422.58 26938746.66 31607572.21 37501078.74 18748893.05 13968667.67 31091133.46 31900493.84 26468328.52 18459098.04 22349177.38 24500835.44 32504692.8 29825271.17 26383617.27 30858245.92 30717470.25 30074666.7 27074891.51 29586474.95 26632544.4 31702885.57 22711742.1 26385445.04 21387645.15 21357104.79 6104869.563 6256414.55 3826517.883 3750070.392 8842113.406 8328026.156 18172550.84 15456392.16 27733724.67 27058551.67 26409886.02 29107516.63 31497721.48 41058603.75 38002556.96 20607652.52 26547796.92 22084434.82 35875422.5 25171773.2 19927927.78 24038951.77 31393312.34 28993066.85 27833615.39 26385547.2 17921494.99 15422455.34 25143429.78 23791516.18 27563774.36 24200346.49 24720168.01 27315045.69 35953157.69 20413495.16 35896106.98 20502538.71 24984811.31 25000679.37 37073197.05 24725801.55 29485602.13 26450610.51 31886774.19 32718259.68 20024541.29 20355093.43 9703583 9312768.064 6076385.747 7249868.241 10175352.98 11322111.38 18521928.43 17042693.94 27866924.47 20767185.71 19630644.6 20967229.53 24048143.53 27723611.04 29389811.12 25617881.58 20159660.19 26899241.84 44026994.09 39991545.8 35757145.66 29409881.97 29999156.04 23624641.48 21923148.16 15388019.21 19021547.75 30511529.65 22183691.15 23633154.17 18397788.24 23262361.94 29190280.69 34553560.11 28888890.29 21217319.87 41432827.45 24630996.18 27062767.18 29387164.23 26990957.1 29433227.5 37823463.31 25281922.5 23880639.86 11535395.8 11202514.17 7313729.034 25234046.38 452.7015_24.8 - - - - - 452.7015 24.8 4 452.7781_52.3 579367.1416 0 0 0 1685067.088 1741140.071 925937.1372 662345.8049 702565.3185 1315542.855 1256189.857 982787.5223 500510.7112 1076623.181 806591.0642 728143.6258 414273.8626 648317.1734 725515.8058 1071577.374 658565.5369 1321336.83 479270.0474 1034516.899 1295545.419 983288.9295 667075.4194 486386.2987 1134278.664 1054225.646 869770.8739 1282979.081 695731.6016 687536.1804 976284.2303 706284.4252 726385.1424 454001.5855 386736.0859 664397.2086 703101.5376 0 332734.5093 223059.9987 1347757.355 1371415.621 1965826.184 0 0 0 0 0 586277.7341 593878.4231 502362.5288 447978.3281 836184.7317 430642.7018 613439.129 880905.9746 878294.1482 923643.7833 1705103.722 0 1721891.505 772950.7698 887575.215 865407.8242 601094.0791 1616070.834 781492.9045 1016029.429 790017.33 762581.7276 969167.3687 983441.5826 750254.387 905307.2996 1408379.794 746685.1194 912739.4653 1458390.099 1345883.336 1006303.632 1113354.809 696451.449 613735.0446 821463.2169 957881.4453 1031985.449 679949.8705 475160.8598 1351526.869 1455081.043 0 0 0 0 0 0 898276.3608 864690.6757 1125344.539 931142.8588 520786.8165 957138.122 780250.1577 1246519.39 1894348.899 644439.5444 719512.6744 300028.1181 2181399.142 415970.1855 318033.7672 461524.2599 1025267.553 1021218.559 580539.9465 1297707.364 701477.5267 592572.7836 754961.5768 933367.4331 201943.5658 451270.954 1042243.96 701189.5953 1085877.423 364445.8642 1174791.138 590981.7865 380584.1279 555117.3396 1598483.724 936171.7177 677355.4204 810422.67 1664575.833 775648.3863 1468420.195 1297543.519 0 0 0 0 0 0 914422.4255 779223.304 1570385.237 797724.3595 424425.4038 1133092.286 1683616.426 1031186.75 807101.2331 874629.6634 632982.4023 714225.038 2542923.254 1319168.823 250087.6602 1120761.064 1112684.026 1056911.928 823932.1852 827232.7668 986933.883 577062.1972 0 593346.1921 688462.8331 469783.2283 652211.6515 552328.2978 633638.4912 370735.2511 722048.735 399310.8429 848677.7773 702481.0479 1103252.587 897981.8787 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67691.9223 35284.14075 38475.76277 0 0 0 0 263577.6962 0 76123.91678 162526.756 453.0692_194.7 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-H Unique InChIKey=NAQGHJTUZRHGAC-ZZZDFHIKSA-N 453.0692 194.7 3 453.1744_186 0 0 0 0 0 0 0 0 0 46702.87781 130773.9723 0 148607.2812 0 0 150220.3152 0 0 121884.7411 0 102749.5928 0 79134.74073 0 0 0 0 176519.0719 0 0 140358.1537 190809.4972 70144.16264 134618.0009 101171.1359 0 0 216376.8529 158808.0606 56491.96735 0 113046.6092 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 125842.0375 0 0 0 0 0 0 0 0 0 133627.4605 0 0 0 0 0 0 0 121524.5772 0 0 0 0 0 0 0 0 0 0 0 0 0 246425.6364 0 0 0 0 108647.2548 0 0 0 0 0 0 0 0 0 0 104131.6625 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132512.2012 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 383896.4402 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 58653.22003 0 0 75289.4255 0 0 0 0 103968.6253 0 0 0 0 0 0 453.1744_186 C00881 Deoxycytidine;2-Deoxycytidine 2M-H Unique InChIKey=CKTSBUTUHBMZGZ-SHYZEUOFSA-N 453.1744 186 4 453.195_238.5 4168967.786 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 203424.0022 0 0 1364183.369 1248577.15 0 1008969.29 0 1774467.104 0 0 0 0 0 0 0 0 0 0 304083.1714 0 0 0 0 0 0 0 0 0 0 244999.0176 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 450343.9101 0 1996056.792 3059621.372 2567940.77 0 0 1932798.393 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186990.8651 0 0 0 567878.2622 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3027639.074 1888935.257 0 0 0 0 0 0 0 0 1776501.634 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151248.2836 0 133169.3507 0 0 748960.4454 0 0 0 0 0 228972.0388 0 178795.4724 0 5910841.605 2947117.157 1891825.599 0 453.195_238.5 C08775 Obacunone M-H Unique InChIKey=MAYJEFRPIKEYBL-UHFFFAOYNA-N 453.195 238.5 3 453.2679_240.1 0 0 0 0 0 0 1388217.761 488874.8668 803867.1208 621043.4311 919047.4004 581833.7409 0 457510.0184 0 745288.2875 865323.1309 1424806.589 530459.142 0 836908.5897 788650.9921 1117336.005 0 517682.6628 643286.3455 1070957.391 584594.9489 953865.5063 1081572.403 1127104.641 921389.3636 1849437.707 1683600.331 1055696.811 2578021.983 453772.8432 1076769.461 426853.3513 685482.7287 966365.5958 1518157.643 621591.1916 987591.3174 1459493.491 1107808.09 0 0 0 393020.7354 0 0 864566.8511 246325.8298 262778.4958 880439.0724 452302.7767 1411094.469 692225.7226 1253109.684 872098.2755 950542.4086 659821.4757 863982.7776 746466.3039 958151.1415 845609.2323 893340.439 883300.4331 1162223.46 1551634.83 997055.9277 431343.3414 1518894.528 1314937.068 1746080.19 1595712.816 662212.359 771057.3448 921342.5197 1365702.869 1216506.64 882908.8419 735363.5429 1056102.257 716211.5485 1073349.307 1792048.606 1024097.805 1582603.821 1732683.418 1162640.926 1231953.349 1549872.038 0 0 0 0 0 0 508630.4096 718954.2685 530142.5464 935192.2685 945662.5469 1224954.643 1179227.163 1295576.699 1452019.658 1151496.279 701570.2781 147607.9251 940410.5194 1399647.753 643568.9428 678096.6318 1422576.964 1515983.871 881582.1976 861924.5341 2025501.021 1559989.979 1184888.828 1221540.586 900201.5781 440734.0775 855771.0265 1354923.237 938647.0424 658310.3396 1189605.829 750568.997 1815095.419 388075.4574 0 706392.4639 597787.7905 1502080.874 603989.5724 1284483.791 502573.4507 1406544.346 0 0 0 0 0 0 951448.5124 655205.3356 851800.524 950007.6202 642988.6633 0 1465639.193 1155007.951 1173684.058 1059611.32 0 654750.2386 0 1010244.099 1771091.194 1029641.956 0 0 1442753.625 899850.869 1467565.721 1749916.709 1200680.768 1250381.119 1568632.442 1533006.952 842701.9364 1010608.326 564911.0425 932173.9266 878937.6362 1441110.509 764980.9075 1005488.485 0 1008720.157 582498.008 1184633.199 1429669.96 0 0 0 0 453.2679_240.1 - - - - - 453.2679 240.1 4 453.2817_83.4 1614752.997 731316.2535 1847572.909 2382901.227 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 2184653.5 2291420.049 917716.1983 0 2376751.094 2266144.293 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 2173416.717 906602.3833 735706.0551 0 2376411.466 2220345.007 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 1355878.487 765999.622 324531.72 353886.9418 1975552.031 1701332.635 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 0 0 0 1114547.162 1145746.309 366944.4496 2050591.978 453.2817_83.4 C15221 Diisononyl phthalate M+Cl Unique NA 453.2817 83.4 4 453.2861_282.7 34465732.96 51715310.94 44642705.31 39738635.55 65134466.15 80266878.97 24007287.17 123527199.2 119189142.2 86595937.57 122498174.2 139953311.8 97398781.37 107407647 92542736.75 115149766.3 62277008.13 81695806.08 78276369.08 135065114.8 85123577.07 48774620.06 72004387.06 117009962.8 77147571.68 78871159.81 74538523.08 136673099.3 95084729.2 71385311.39 133084864.2 49879189.19 117679890.5 39296480.43 95420461.47 162987767.5 81886605.62 127331227.6 76713033.07 112479767.7 110650441.3 65744087.32 92522593.9 119288536.2 118108884.1 74587299.95 103926553.5 74856442.19 75296641.43 79800883.52 68753426.83 55560937.77 70894770.03 62036999.76 85393974.96 122332481.3 83998100.65 96928816.2 85116031.85 64170456.81 66869588.36 94842046.37 88569324.05 37392605.35 97114391.41 101630725 92841614.45 94694106.18 60661051.08 59249880.74 101921989.9 103018952.9 65839909.74 74485649.35 128711946.5 101833258 132056655.6 127577325.8 119508976.9 86289329.47 62483408.81 95263809.79 103487351.8 119868242.4 64025320.81 159440665.3 97734790.46 95055099.88 146207667.9 93475702.52 136043312 81641501.37 124786691.5 123266440.9 101118975.6 104530965.2 56672777.07 73806358.45 72185548.07 91077408.35 57498597.81 54534267.27 104408902.1 49055827.71 68820787.2 22565872.86 122487453 130713035.4 34792522.91 80557389.38 92906840.54 131679156.7 110743164.1 99698686.05 41191088.46 111253281.9 167940030.4 96732227.58 128970840.7 81584435.14 39688378.25 85195632.38 106269470.8 63033483.2 102642829.9 94872565.01 71462681.24 73616688.82 131466081.1 82354866.58 102889752.3 55584752.18 128195093.4 69181347.93 63309135.03 59826495.92 157135830.4 100643237.4 47851173.71 91507892.73 136463912 136995607.4 127027312.8 129689647.8 120630613.3 94369557.14 90572164.36 85974316.94 58376776.91 31630951.58 97343258.89 71547004.25 37190310.12 104476727.1 60455058.75 51286852.24 87306206.1 133784755.9 66701637.1 82047504.08 38857629.28 38354264.34 42009203.17 132136328 72358639.11 177415885.9 113809927.2 86503554.4 139839775.5 123875998.1 70349629.55 105942289.1 75537882.54 113999911.4 101965464.2 56764950.25 58416632.67 83379272.27 72892057.6 67422254.58 95703797.6 109190705.6 151702736.1 107984763.4 72624006.64 162489902.3 197618628.8 118112806.4 94513788.85 82607937.75 108753217.4 453.2861_282.7 - - - - - 453.2861 282.7 4 453.294_281.5 18765918.53 15709800.07 10646474.56 18809008.4 49461578.68 52300340.59 15603253.66 46723142.19 53699014.22 29262629.12 33695731.85 14224735.74 34592305.89 40521518.94 36522065.95 33719827.74 38391330.97 39234485.1 41405362.67 51841226.22 47672722.18 49262524.63 40861624.4 44315009.37 38929254.25 73047119.27 45967663.33 41526435.76 58277714.7 44339520.94 38372376.8 51972470.15 58026005.55 55075915.47 47949876.61 65573852.06 48312949.19 56425541.52 35689184.45 52655151.85 75006884.6 52377147.86 70177388.8 41699991.65 19130517.93 71183812.54 49113590.06 37413667.74 27373800.91 2624038.661 0 16942639.59 39263192.97 65727181.63 52086389.24 22172175.26 25876541.93 53430057.69 52081840.43 54314568.16 57605135.64 55605882.96 39151354.31 49220418.2 34628793.08 41167805.17 49005357.28 48516569.22 50201489.92 39914998.8 36445888.16 35220757.08 46300460.07 81725787.39 58997762.38 43134910.19 64819227.41 53456896.8 54545820.96 38801654.32 42260398.71 23714531.97 69291333.01 34696052.77 56455279.76 40783539.96 11844501.56 39321629.67 74290379.3 42987598.18 34376812.5 53370577.4 101929605 76198182.13 36286373.37 37710463.04 41596717.81 5131095.52 5536475.81 34928166.87 40958509.11 57583115.17 45641605.28 64617169.49 65489862.22 78004848.62 73177847.5 26285600.43 38195442.8 19978390.46 57250860.22 36258430.87 46453158.63 73307932.28 46226925.36 64966712 48921344.97 43794932.84 64185002.03 16030291.31 90568579.91 43153937.8 44086717.52 53565583.65 46220167.59 22575904.34 53377453.59 52582401.55 30845393.87 41833081.33 61928402.87 28662350.78 53162507.36 57223697.98 30154558.91 46227764.31 54666122.41 76832687.75 49671541.35 48199196.54 82484099.68 63139537.58 25612120.53 14779080.35 5252156.712 25987933.66 21944862.84 13352872.68 33939173.26 18710693.26 29599087.15 39607522.37 21935153.94 30583692.9 34134761.98 65703980.07 45355949.53 52942939.44 45086854.4 35929083.38 37259487.49 41612465.62 50614281.73 59283099.52 78334170.02 59845746.37 47170967.32 48352605.4 73505890.25 41674286.04 22981896.7 44016597.84 73796476.23 89995684.04 32806224.02 43006221.76 38048361.93 25198813.43 57407738.33 30278167.52 72474385.78 47283313.31 57509751.71 56186241.58 50184991.86 88871954.6 84844810.1 34553582.38 17401119.65 10096398.82 9284645.264 453.294_281.5 - - - - - 453.294 281.5 4 453.6927_31.7 701303.9795 2513610.665 757248.8548 833618.6583 0 0 986736.5502 1041987.534 507626.2743 451394.5513 525473.5065 801497.6222 2156942.667 458350.4222 1139770.133 706724.5887 985348.2764 985414.3964 695859.5278 641178.7977 939903.6961 883825.5976 800239.622 833352.7036 966298.4717 675096.3799 476363.3231 740523.2042 632403.0297 329348.1331 808760.2504 747274.3243 653443.1933 505556.6452 989357.0152 0 587141.8156 432339.7077 979686.784 697446.6531 610410.1486 712050.0736 674432.4764 573421.5514 817549.9059 0 762001.7505 537822.5799 2444118.691 3048552.654 175393.8166 418373.1893 1110550.391 931276.987 635121.0707 1072088.843 609975.8305 1044539.565 1000042.198 662629.7279 990002.5845 940677.1717 411650.8894 505861.9303 732024.2135 763859.9344 939970.0422 709992.1709 1033622.894 930115.2501 1098728.228 1221463.092 896869.3322 775329.7169 1101671.498 642530.19 1160509.14 606629.4054 517855.713 684325.6385 873429.1237 834874.4878 531447.2224 373464.8816 779292.8916 304383.8484 1029554.107 858668.7688 1072312.931 842111.3099 750806.3038 880597.9069 363302.8995 1315584.938 1671241.958 581536.8022 1151332.366 672197.1476 0 1687151.314 971440.5496 1260810.714 1229860.677 961004.9178 723158.5938 694232.3256 633495.6948 1154248.191 578289.6614 186415.1193 1224737.379 1205096.499 165721.3421 279868.4007 1226271.351 1425686.812 1227284.885 1138375.302 1133328.372 411376.1228 1089964.191 936361.8926 1002575.851 1013314.6 806577.1787 187144.864 1164205.812 285871.3521 1184336.724 674142.662 406431.9612 1131443.199 916217.781 978719.6113 1015187.517 0 1202153.007 677376.072 0 1037341.962 0 267416.5429 692818.5631 1245570.458 1321320.595 1099817.764 798518.9944 868681.8918 1047967.574 954087.894 488348.7576 1166829.552 1143360.022 1005354.271 227032.8164 637105.3317 421721.8894 0 902076.6386 1154907.982 392317.8987 1350529.518 0 180833.5651 467005.8368 550910.3819 1463477.315 945738.6223 652631.9585 602536.7184 509471.1397 2050175.398 997732.3283 599715.5389 469991.2016 1476412.075 660586.1715 378493.1833 0 1002739.395 0 610883.6501 671354.1541 1189616.991 785210.6243 723634.1119 795806.4269 1616951.584 762183.7316 701010.8576 766045.9863 453.6927_31.7 - - - - - 453.6927 31.7 4 453.8401_148.8 0 0 0 0 0 0 45388.73613 0 0 0 83408.48083 0 0 0 0 0 47039.61353 145401.6234 129972.3739 0 98379.66762 188579.8834 0 0 0 0 0 0 0 0 80629.05906 71400.81234 57784.20559 43511.82306 0 0 0 0 89091.50782 0 218741.212 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45546.96408 0 0 74584.32199 0 0 0 0 0 282470.9567 0 0 0 0 0 0 0 52395.09351 0 0 60668.911 0 58264.83308 112377.2723 0 85866.9094 0 0 0 0 154745.1359 41013.12315 0 38064.46267 0 127943.0698 0 102564.1434 76363.32166 0 0 0 0 72222.74478 0 0 0 0 0 0 49636.93261 0 0 110120.2927 0 0 0 85061.65478 0 0 118261.2241 131120.2481 0 63135.85323 81815.78956 0 0 124758.6585 163561.3381 211993.0876 0 0 54674.8985 0 0 0 0 0 0 72951.35326 0 0 0 0 88518.26708 0 134359.8089 0 0 0 0 0 0 0 0 120888.8545 0 0 87925.51223 109404.2938 0 0 0 0 0 61246.69952 0 0 0 0 124814.9945 0 0 0 0 0 0 0 230486.331 0 52464.74205 0 0 0 0 0 0 0 0 0 54587.14238 0 0 0 0 0 453.8401_148.8 C01060 35-Diiodo-L-tyrosine;35-Diiodotyrosine;L-Diiodotyrosine M+Na-2H Unique InChIKey=NYPYHUZRZVSYKL-ZETCQYMHSA-N 453.8401 148.8 4 453.9_33.1 0 7869549.227 3586672.378 3094119.835 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 0 0 0 2367385.434 2183564.07 4436350.086 6088651.554 3799584.685 3834969.024 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 9050898.825 4392951.397 5339290.665 7195334.441 3319078.012 3610376.636 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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2223317.139 2488374.178 2497731.733 2044557.286 2076110.804 1632016.688 3598819.977 3933524.741 1716090.096 1778314.073 1388465.336 2084859.34 2034214.705 2377821.354 1567536.669 1461097.218 1728129.09 1520546.551 1550578.913 727731.4521 1743121.572 1643504.816 2244122.194 1222551.858 2060459.115 1158143.933 2343779.18 2152067.401 0 0 0 0 0 0 4112003.964 3953266.202 1870097.606 3069251.063 2220447.051 2375486.046 2380353.066 1742561.581 1726331.061 2410088.884 1195295.687 2065565.645 1576672.123 1515996.864 2379216.331 2045943.479 1873736.84 1641875.062 1860463.372 2186239.584 4305497.599 4365774.336 2490953.276 1990493.14 2455030.55 764214.5738 2527474.486 1912414.205 968293.9253 2384230.433 2732235.669 1849529.561 1724872.496 2659147.373 1313591.798 2199483.286 1738514.019 1927620.753 1623117.179 1992696.921 2858263.05 2981804.392 0 1793239.453 1073058.824 0 1138236.097 1061536.09 3745980.634 3432675.307 1687993.3 3322988.175 3348709.324 3066852.647 2172780.322 1886108.4 1793297.504 2079292.472 1876499.696 2163091.317 1542759.688 1255432.598 1618903.814 2188550.089 2237093.156 2165373.665 2006093.33 4021714.531 4141563.137 1555185.144 1061367.085 2521294.429 3729282.428 2044362.254 1451688.642 1155612.502 1690985.904 3004577.524 1322463.209 1885059.199 2670291.595 1792068.715 2122944.973 3205031.929 1858080.937 3048681.639 3463925.384 1036945.999 1994946.772 0 2048786.578 453.9236_26.8 - - - - - 453.9236 26.8 4 454.1826_175.5 0 0 0 0 0 0 0 58962.55722 0 54032.93441 0 80752.31014 0 0 204831.1863 132099.7974 0 140523.8617 0 109584.3528 71105.69138 328631.2272 79156.90858 0 0 0 76533.37712 0 0 76173.33163 64553.46357 51538.41925 63894.58033 80936.13336 136321.3307 69300.06326 156085.4277 81192.36574 0 0 0 91909.11969 206032.138 0 0 0 0 0 0 232292.9399 0 0 0 0 0 78207.46804 33030.36164 20042.16848 106682.1973 220811.7682 0 132742.4206 0 0 104052.1689 0 0 0 0 0 292050.7337 51304.98948 0 0 146601.2918 26829.89907 0 229674.7715 54511.44839 225980.2176 152652.2791 198658.7584 207922.748 63159.13372 26403.55721 134075.4291 0 118730.189 0 249555.7982 78941.75756 105623.8061 0 0 0 0 0 0 0 0 0 0 0 85900.42944 69557.83248 0 352448.668 0 299213.6742 73585.28748 0 65024.19086 133401.3962 99050.26283 0 0 0 0 69225.19555 0 0 0 0 98005.75074 0 77860.21149 202358.2483 48662.31059 50042.21438 68434.58024 69150.81711 85799.88081 0 82812.34665 142743.4664 0 338639.7589 71768.52512 163608.9156 108751.1402 0 0 0 0 0 0 0 0 0 0 0 0 0 0 87263.24859 69321.83168 0 0 0 0 0 72707.99712 0 0 129369.4297 0 0 0 0 78222.83934 0 0 0 87286.24267 0 121678.7728 0 0 0 114866.2023 0 0 128524.1099 0 0 0 0 0 0 124245.1994 0 454.1826_175.5 C07908;C10388;C11302 Mycophenolate mofetil;RS 61443;Senampeline A;S-Octyl GSH;S-Octyl glutathione M+Na-2H;M-H2O-H;M+Cl Multiple InChIKey=RTGDFNSFWBGLEC-SYZQJQIISA-N;NA;NA 454.1826 175.5 4;4;4 454.254_236.6 1647994.274 0 0 0 0 348971.4279 504524.5807 592132.5564 399235.2978 294384.4749 415622.8814 440698.0603 416892.8563 460315.2449 536294.6692 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1071748.638 699756.4605 1293400.811 2628244.759 1301623.958 790676.7461 1300651.526 1212826.438 1229639.168 1478067.956 1330959.233 794414.0894 1670648.516 1561997.645 1586492.376 1526047.775 0 0 620867.3047 0 716394.4147 654137.883 614873.3678 921296.0777 1065591.339 915104.9186 1322177.915 840146.1973 917260.8763 1403673.37 1640045.543 1049025.307 1079420.693 1605821.538 727667.9729 1267364.737 1193166.027 815518.6485 1082878.667 906006.6755 1030397.883 1180655.506 981728.5817 1435105.165 1369378.601 1322155.702 1198258.263 1441451.182 800701.4372 685874.6341 981210.0602 1639824.996 1614596.102 1023910.653 1086950.361 1251050.35 1386858.868 3512415.17 1217717.733 1106771.908 1025972.363 1200276.816 1261768.894 1115783.519 838656.7968 540709.2111 0 761840.1108 369149.4954 455341.591 641146.7157 524379.1347 452669.7806 641684.7178 742000.2801 1375718.411 1367624.718 1053330.627 1063810.021 944799.7937 1782905.236 992162.5481 1686295.628 1170930.692 1385401.358 1217812.593 883406.0304 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30790132.87 26348384.46 20677513.41 39924876.36 22899463.86 26166171.12 28218840.67 25784079.83 26956744.72 34594970.84 22265597.27 22962339.16 10149671.29 10580132.77 2721651.349 23856898.43 454.6987_24.5 - - - - - 454.6987 24.5 4 454.7757_52.5 0 0 1063526.084 185239.5549 1085502.023 875736.9623 149259.8479 170869.4426 141138.145 582959.5867 333314.6762 341187.8285 0 289680.1927 205867.0173 95863.94292 0 0 220227.7419 306129.6809 43924.91982 616523.7488 0 379802.574 856700.9389 626361.6129 0 0 409594.2212 171839.2816 0 265505.5202 65810.5577 406864.6352 0 31334.89454 159051.2205 347659.5311 0 0 201478.9374 0 365968.2312 312870.0505 647676.3892 643318.037 188732.8975 0 636984.9147 1645911.164 202385.9061 266208.7962 0 0 195726.103 0 0 205845.0594 241337.359 247477.9337 0 0 353167.0325 0 332783.1376 192217.4993 357046.6616 0 213756.9623 307927.6903 242258.5562 284849.1972 190624.8734 143159.2305 0 312339.2805 0 253596.7443 332646.3349 267906.9853 323885.0414 365811.2123 368156.5491 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1286948.515 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 0 0 0 1981655.482 1881287.185 1963182.853 1692261.699 1870228.717 1841605.245 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 0 0 0 0 0 0 1519893.321 1435616.933 1243982.555 1282550.023 1330021.726 1246506.802 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 1439161.412 1171981.207 1475765.612 1402772.488 1237674.429 1215609.542 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 1927822.154 1473624.377 1558995.017 0 455.2001_183.9 C18436 Tebuthiuron 2M-H Unique NA 455.2001 183.9 4 455.2103_259 10355695.44 1627327.902 0 0 0 438437.8407 465960.3095 0 917128.5145 0 0 0 0 0 0 0 451646.4125 0 0 432552.3364 0 0 0 741001.9285 500525.5225 507434.9789 0 0 0 422666.4003 0 435719.2275 457844.4306 0 0 0 489454.6812 0 0 0 0 0 0 1039436.48 559642.5308 506621.4186 4045652.837 2649010.741 0 0 0 1165408.468 0 0 168852.2518 0 0 0 0 0 0 1047062.555 1954357.275 1743446.435 1198556.592 0 2459407.049 3060080.65 0 191209.5974 294303.4368 0 1456027.044 1423660.183 285099.591 284519.0614 487298.8377 458819.5854 66325.02756 0 0 0 562692.1784 0 0 687411.8276 142633.9854 1760282.02 348137.1183 0 264398.0663 280470.6375 737728.344 984838.9092 9069660.46 10498937.26 3445966.067 1237387.738 1778280.93 1045629.437 0 0 0 810198.7414 581167.347 294830.9812 1247740.891 0 202627.534 399946.2195 0 0 0 0 1055716.208 290274.2383 384039.0358 215312.9471 0 504977.2131 1516192.912 1202977.317 511487.5853 744266.9266 1423566.594 0 306345.9109 924365.1056 1344373.302 655775.4224 306455.8055 957974.9671 0 282479.4877 820493.2999 1704814.394 334525.7557 1464814.013 583315.351 407636.9585 761074.4459 0 9609669.982 10611569.35 5830558.2 1696927.248 849136.819 1099829.511 0 0 0 0 0 0 0 0 628113.7048 865039.1668 3907669.873 0 0 0 0 1617917.837 0 0 119993.1016 981574.6806 1331315.885 0 506172.1783 1653514.361 1956250.483 792543.7862 0 0 0 5039329.717 0 0 1158091.066 587347.4194 0 3586121.678 1531941.977 864735.5843 992604.6475 7356892.035 5053345.306 5450353.831 3096438.986 455.2103_259 C17444;C17445 Kurarinol;Kuraridinol M-H;M-H Multiple NA;NA 455.2103 259 3;3 455.2173_259.9 0 956106.1077 1042302.498 640684.0209 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1918263.727 0 0 0 362798.5889 1213708.35 875674.9051 1056471.876 412419.5332 0 0 0 0 0 0 0 0 0 0 49444.90493 0 0 0 0 0 0 0 0 0 0 0 0 0 1963100.594 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1082571.12 1664351.861 0 0 0 0 42364.05898 3484246.475 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1441271.264 0 0 0 1027969.234 0 0 595936.5787 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1248921.292 0 0 0 792869.6726 718503.475 1106149.258 0 0 0 0 4158006.071 0 413336.6665 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 616415.9162 0 0 0 0 0 0 2476838.561 0 805755.1855 0 0 0 1303564.693 843039.8519 0 644203.4146 13826.36179 15946.64604 17570.0754 2402865.997 455.2173_259.9 C01626 Vindoline M-H Unique NA 455.2173 259.9 3 455.2199_182.8 943560.0581 1118113.132 898400.7299 939651.0732 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349708.0418 0 195551.2608 0 0 0 484734.0593 0 0 0 0 0 0 0 0 0 0 839823.2898 737946.9536 1264900.504 1237431.889 1447694.161 1371455.012 323655.1479 0 0 0 0 0 0 0 0 554483.0638 856217.4786 377298.3163 354471.7545 0 286963.7922 410219.5988 0 0 0 0 395042.7616 452371.0437 0 0 295264.7112 369232.4838 0 0 0 0 0 534489.6081 0 0 0 0 416453.0116 0 336078.5284 508424.9349 396136.6138 580197.6013 922200.0335 1102425.298 1162273.398 1329973.597 1305337.673 1153690.133 0 430313.5528 908896.7805 578928.9865 253360.8154 0 0 941075.6523 775851.1509 122163.9113 284683.0865 0 561208.2283 0 471027.9878 269346.2759 0 519379.1567 0 592133.5022 363832.1072 452476.1624 734655.5072 525258.9876 501616.4155 635315.6052 0 354158.338 730057.5084 0 0 597752.5966 653008.1292 837158.8658 492468.5388 622847.6335 0 428721.6356 644344.1618 849778.0745 555882.2785 588339.5639 777614.6828 1603921.817 492430.2385 952964.2664 1035852.5 920240.3985 0 602141.8408 579544.2696 0 534031.189 525038.9533 366038.0528 503476.0976 1466656.571 1470038.205 352948.0526 207950.0319 0 360760.923 0 251008.1106 119883.0437 310732.9557 172753.5257 283875.6575 418784.4338 708059.4912 573879.1417 727152.621 502502.381 790974.7452 203722.6651 692963.3241 708958.4559 865418.7618 731103.4705 838699.6414 912334.8163 910660.5027 787481.3063 701041.8713 677035.8251 615239.2838 569553.2382 1295289.243 1162872.521 939489.5041 910159.8913 455.2199_182.8 C01626 Vindoline M-H Unique NA 455.2199 182.8 3 455.2395_222.7 0 0 0 0 0 0 0 0 256967.3444 0 0 0 0 420898.1754 0 0 0 0 0 0 0 0 0 525393.6204 548315.3576 335941.1034 471659.4414 0 0 550461.6496 0 817293.5615 0 0 0 1083643.648 0 0 0 0 0 0 0 350932.1076 204320.7132 265601.6477 0 0 0 0 0 0 0 0 0 0 0 0 0 396827.4655 0 685208.1164 566833.8477 229030.6314 0 0 373625.3885 495108.7253 0 0 393882.6978 468176.3498 265921.8926 186923.5633 660945.1355 635934.0532 800048.2263 383908.9861 426132.4742 0 0 0 1000528.434 933361.9173 0 867013.2565 651576.3699 256088.1766 450765.86 542852.3162 0 943986.9972 534901.0057 381119.769 0 0 0 0 0 0 0 0 637148.3787 710664.4034 583390.5569 502881.0949 516429.1048 237824.4005 895492.1649 158964.037 847810.4672 599657.4624 753781.5645 0 557463.8101 377188.8821 586294.8082 479294.4433 577616.4749 520949.927 318720.5797 442464.4055 780475.5499 272179.2417 676214.733 813476.1064 395672.6565 519672.0564 596760.6115 799670.285 608288.1229 477988.0035 879288.5936 961152.1682 658177.9122 533021.6306 709619.045 213457.9467 944632.6143 814679.1119 679003.1586 222806.9685 0 0 0 0 0 0 0 0 357777.5975 0 0 707265.943 622241.7078 580024.8169 1172809.412 1217550.254 678289.6266 691907.5526 516525.4604 601210.1058 0 451389.5499 846126.8016 453625.9318 501814.5619 242624.1301 295619.5685 798530.0773 329213.0933 819720.3835 461427.9181 771221.871 666198.667 947663.6633 650357.6945 602981.466 382048.6393 633053.9238 615599.1069 928653.4928 500068.0239 435115.7718 407651.5021 369838.9817 400810.851 178823.4735 40440.70792 70543.53339 0 455.2395_222.7 C06656 Deoxyguanidinoproclavaminic acid;Deoxyguanidinoproclavaminate;Deoxyamidinoproclavaminate 2M-H Unique NA 455.2395 222.7 4 455.2445_65.1 1269342.196 1213752.686 435795.7405 460097.7704 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 640162.448 503972.0193 1468458.601 1222587.266 719603.2854 908893.3358 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 125778.4551 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 514272.7243 643895.8092 1058417.539 1210713.281 721473.2173 606540.1601 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79090.87024 0 0 0 0 0 0 546880.9249 458208.6633 1237925.493 935033.4803 612902.7332 674605.1613 0 0 0 0 0 0 0 0 0 0 727105.6837 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 483505.5366 286761.0925 913482.778 1803061.042 455.2445_65.1 C12081;C16259;C17546 Soyasaponin II;Petromyzonol 24-sulfate;5alpha-Cholan-3alpha7alpha12alpha-triol 24-sulfate;Akeboside Stf M-2H;M-H2O-H;M-2H Multiple InChIKey=IBZLICPLPYSFNZ-UHFFFAOYNA-N;NA;NA 455.2445 65.1 4;4;4 455.2634_178.5 0 0 184602.563 78603.5533 0 0 176667.1299 0 0 0 0 0 95772.95327 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 738945.2952 78984.45038 0 0 0 0 0 0 0 0 0 0 0 0 0 119986.162 0 59395.19274 0 0 288698.659 0 0 0 0 0 0 0 244216.9689 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337001.5465 0 0 0 0 0 193390.8432 249083.9937 87023.86156 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288838.3075 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 93918.9748 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 603462.1856 0 0 0 0 0 0 0 0 0 0 0 0 0 101620.7916 0 0 0 455.2634_178.5 C20061 Ritterazine A M-2H Unique NA 455.2634 178.5 4 455.2905_292.9 533201.2875 0 196364.9701 275122.6152 367406.2877 500943.1438 612851.743 827757.064 139973.8999 587277.0004 371081.6512 580010.7878 466902.7597 575427.4012 787090.7486 748375.0263 357258.4711 735780.3479 1132284.867 861094.9641 533619.803 847772.7855 688239.2907 550513.2234 879212.8295 943614.8535 496213.0402 451461.6353 705434.2586 669204.6127 838393.036 514622.3114 295244.4868 679587.0414 308039.2954 320331.0741 725193.7323 656885.1133 933651.6164 676097.6096 425055.2707 290616.1385 471242.7447 483886.7796 599537.0017 684272.5214 1163197.541 698321.5242 309427.0223 228015.1414 415567.2143 388492.4772 446376.6695 419564.5339 501638.5235 780745.0243 530866.0675 450830.9157 586821.1893 955494.225 654331.3012 829462.3244 420783.0047 307873.2998 276915.7373 596443.9577 256282.0892 458243.6301 462243.3131 485567.3134 340408.5719 0 642642.3845 733946.8158 646161.2442 523697.0472 588835.8678 442983.8585 653255.6856 520222.3045 880926.4359 439721.823 608717.4254 526010.5662 878367.122 664260.2629 1005234.095 547399.4562 787040.6321 816772.896 1108611.367 1425072.927 1034630.755 882028.3117 969152.9154 496616.0077 772309.2146 222142.9859 356530.0709 1256913.688 618400.4367 357405.7391 357551.3487 331002.3156 471345.1508 224970.0571 668327.2635 386302.7894 685573.2017 198937.6113 333470.4734 782116.2064 504915.7827 652765.3026 498442.6075 391836.6237 687154.9675 619428.5844 736767.787 573620.0455 868730.9501 616285.4952 763636.3569 615919.2092 1339965.437 1297655.214 1028668.243 592235.9537 537985.0753 945058.1843 677960.619 328608.5545 409941.4741 714651.2168 587961.835 557795.0155 867423.6475 445425.9755 946937.8716 295047.3059 1068481.153 494669.493 623934.9412 802355.7703 446069.0705 325213.5741 375697.4887 289359.7799 270355.1581 247739.481 494997.6291 349858.3488 540548.064 582273.5848 696111.5745 612923.2676 697433.3587 546495.3455 365311.2494 743471.9125 774317.9527 679357.5927 608070.8921 230299.3155 491669.798 661601.121 467474.2976 780454.5483 555101.7758 662545.5575 1032870.066 914134.6668 603212.9673 587571.1794 776099.0424 760624.3717 803700.7034 526442.7728 1681028.558 679506.9951 547469.8758 637856.1755 839414.6997 731005.5653 515900.0878 1009677.696 574407.7635 750066.96 573383.2901 789386.4623 492338.2669 455.2905_292.9 - - - - - 455.2905 292.9 4 455.3143_154.6 58845.4123 107387.8867 85828.39457 73499.85311 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122298.5156 0 0 0 0 0 0 0 0 0 0 89587.98511 83661.50024 93264.34458 64837.87249 110038.3992 100952.3405 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92766.52802 103552.6174 51569.81176 0 86077.82238 74630.53838 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 75784.10238 106047.7576 87413.28126 70157.41146 95851.42558 81136.38563 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 141229.2526 455.3143_154.6 C16891 Callystatin A M-H Unique NA 455.3143 154.6 3 455.4078_219.5 1068391.413 441327.0464 853537.2839 738959.5284 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1754134.183 555500.0827 156888.9124 0 1650516.911 521863.9353 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 745364.6745 713057.5346 232203.7571 145846.5594 714704.4141 356326.5264 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 592660.739 557519.6849 1268392.712 1298522.5 529257.0509 556538.2675 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 109923.4301 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1049880.16 991761.6882 136858.9682 940674.2932 455.4078_219.5 - - - - - 455.4078 219.5 4 455.6096_58.9 277172.4444 409028.878 82064.07815 90437.8507 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106653.1995 84353.90683 390137.7307 619167.314 250099.0949 48536.85041 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130120.8415 35950.06512 638620.9608 413607.5925 108731.9249 152249.1757 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122732.2553 149086.3483 385050.5695 549191.6642 0 117271.0759 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213450.4124 192831.5523 557273.8799 429834.6917 455.6096_58.9 - - - - - 455.6096 58.9 4 455.689_32 844113.5737 350382.235 1507634.365 0 0 0 1199627.757 1261282.139 314232.2529 458474.5412 727414.0705 470506.0131 849033.3728 1565310.307 1007902.135 1064269.544 1476252.464 1220501.63 978594.438 599307.6718 625668.9916 0 878324.182 737394.8998 0 0 723937.7702 963571.373 815805.3896 502354.7801 848706.3758 919687.5931 812394.5976 0 611807.0994 2084969.602 940322.1762 1439482.808 1095000.447 749927.0134 793787.6407 592190.0066 0 548999.1714 0 0 238849.1746 449042.9742 1534286.591 0 446386.2375 394318.6303 1341477 1141746.249 945810.9602 1636893.26 1185715.041 1355149.122 1265645.579 1043986.44 1261317.484 995769.1775 764185.9183 574799.905 976920.9754 1219916.489 1208087.44 1208082.042 1403333.994 757381.1226 1555363.472 1240794.006 1123842.302 666303.972 1046235.286 623307.7762 1331213.012 1150769.975 475715.2601 855610.5852 1443886.105 1121526.876 0 635556.9932 1108923.62 942547.6813 1474597.545 966244.9161 1287324.296 752488.0038 986301.89 815651.389 549715.7542 0 691208.1791 452808.6529 1803588.149 983359.5361 259253.7634 0 1265244.053 1115848.594 837345.5453 1002625.186 739394.0207 1048962.72 981397.5542 1661072.495 789484.9926 0 865018.9532 1420116.007 0 794099.4916 1401229.355 1515428.132 1396772.264 1200646.689 1079125.615 924127.6399 1296984.778 953124.0271 865893.5999 848192.1945 1488714.634 939091.7339 1259668.707 1402887.295 0 691850.627 211412.8868 1369615.118 475205.7565 1013613.316 112843.9095 965698.8881 1522661.418 1361257.019 908025.6152 758381.6299 0 356639.8362 1204241.313 506708.2616 749732.8408 1891484.399 873654.9045 1509075.728 1103286.491 1090268.184 414751.9438 1054799.429 1267449.608 1066308.963 674269.2619 1406059.568 642412.143 576053.4371 824913.8934 698381.8302 0 762945.7816 0 411681.1394 433027.0249 874091.5325 889620.257 1007552.01 855888.4937 509469.3416 890882.2843 1946849.316 896411.0186 0 790926.1225 589978.9624 556078.9289 732056.7315 0 1042902.924 0 838225.0006 594887.8754 0 473111.378 0 764536.6306 1007229.106 459897.9139 566514.5178 1865640.37 455.689_32 - - - - - 455.689 32 4 455.8356_143.6 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 304141.9782 0 0 0 0 0 0 305403.4987 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210562.0103 481110.3697 0 0 0 0 0 0 0 0 0 0 218194.124 404385.8293 0 0 0 0 0 0 118319.6202 233492.8059 0 0 0 0 0 0 0 0 0 0 0 0 0 0 427925.3182 61984.38973 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239852.1279 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 70915.1359 0 461984.1589 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 89695.23506 0 0 0 0 0 0 0 0 0 0 0 217323.8596 0 0 0 0 455.8356_143.6 - - - - - 455.8356 143.6 4 455.8986_33.1 0 4915344.283 2415588.786 1612536.222 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2290582.423 1807768.93 2242797.218 3858549.602 2359783.644 1961618.918 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5392743.428 2122564.878 3434481.165 4413445.718 1289515.651 1641834.347 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 4590880.441 1684666.064 2861537.75 3425425.56 1429169.699 1319696.511 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 0 0 0 0 0 0 0 0 0 0 0 4053035.94 1210197.575 2841467.771 0 455.8986_33.1 - - - - - 455.8986 33.1 4 456.2021_183.5 0 254750.2218 208488.5057 306890.8619 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183113.1886 249196.7058 327488.8467 360605.0965 251349.6935 285192.4371 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186137.7591 168325.8401 70170.23713 164857.9414 223806.8278 129926.8937 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330486.6682 285578.1484 171748.3445 180145.196 76898.23804 267690.6903 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385988.0228 168633.7884 207172.8887 0 456.2021_183.5 C02864 O-Demethylpuromycin M-H Unique NA 456.2021 183.5 3 456.2212_165.5 146483.1973 299989.2402 227128.3729 242657.6312 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241457.7148 258714.8629 324726.3157 229355.6584 225109.8485 278705.1923 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 0 0 190883.4817 250374.1476 288397.9633 235600.1948 233218.8171 217487.811 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 0 0 0 218487.4545 178054.3376 305243.8072 326214.5701 250137.8119 186156.6012 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72453.51193 229696.0554 252654.8414 84457.44586 456.2212_165.5 - - - - - 456.2212 165.5 4 456.2473_65.3 302653.8841 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166743.7844 113251.3509 0 0 283499.5113 185262.1262 234826.6387 0 84874.24769 0 199048.4644 0 0 0 0 0 0 456.2514_236.7 C08713 Talatizamine M+Cl Unique NA 456.2514 236.7 4 456.2896_224.6 0 131946.5183 0 0 0 0 0 0 127295.7117 286508.4228 0 0 0 0 0 0 0 0 0 0 0 0 0 178568.5777 390319.2447 32751.05147 0 0 0 0 0 155416.1984 0 265570.0977 0 0 0 399924.0564 0 0 0 0 0 0 51024.24596 35882.14411 0 0 0 0 0 0 0 2142.623794 0 132513.0018 0 259462.15 0 0 0 299502.307 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355878.9159 0 0 0 0 294560.7662 0 0 2754.882927 21135.37918 37408.21975 0 0 0 0 4119.163949 0 0 0 0 0 0 0 0 0 0 0 248304.5569 286938.0179 0 362833.0018 347133.0209 0 0 298352.8943 0 0 0 0 216976.519 248726.3153 190304.459 185905.3526 0 0 0 377250.0935 312482.2901 0 0 306402.0213 447336.3585 232770.9308 377765.3042 166282.3335 0 7958.209193 0 0 15867.7286 0 54140.86368 0 0 42905.75306 42282.78563 196460.8346 43985.69207 58017.46873 0 206747.822 187899.1934 0 0 0 396841.7563 45425.70982 0 375332.8844 412693.9889 370242.444 0 348861.2269 44690.54286 43765.89989 274060.8498 0 0 0 0 358289.8508 277257.4217 0 54630.67776 0 0 463175.3046 0 0 0 0 0 0 0 0 0 0 456.2896_224.6 - - - - - 456.2896 224.6 4 456.2941_210.6 1809935.89 675705.0014 162524.2188 155492.731 465614.591 389551.3267 887611.0762 669483.9056 604337.0148 508415.2587 514338.0246 506190.7456 700592.6835 470546.9303 701914.1951 537791.3201 557142.6983 572082.5184 612868.1637 649740.4098 534751.9377 458618.2148 721866.239 750954.8103 157871.5932 155945.6456 696086.3951 643354.3608 501951.9172 633365.7317 677951.194 619294.2728 650164.8111 627830.3703 607366.0286 526233.7495 621973.1144 712507.9671 829561.6545 773685.6103 443466.5475 463501.068 347889.0725 333409.0008 133124.5926 148037.7846 1142118.696 786269.6617 811654.3246 675192.8844 127755.1836 215979.6976 435337.1989 471566.8103 1331357.718 960702.0408 623723.2766 569264.7702 628709.7463 538681.9759 557144.6936 407256.7102 374843.649 861152.4474 576773.2995 637452.698 671198.1453 850883.6013 581841.6071 608011.2003 602619.9754 458590.8622 242403.2705 248249.2401 520589.3431 588133.8555 454679.1704 708915.3526 421840.7938 453910.3776 588179.8137 547997.39 398558.1042 495931.9375 452141.3883 525539.53 488716.896 516996.1338 509837.1291 397924.3642 552671.0212 612434.8831 139073.4097 130523.5633 1227607.783 1368948.339 1287503.875 1345090.767 1248596.281 899165.4434 496843.9449 496102.0914 1155498.604 940838.3229 819791.2963 645786.4091 561938.7412 695826.9707 542456.1651 587200.8647 477171.919 425199.653 392200.0811 397070.7251 461058.436 568444.5761 529648.3721 451284.4973 455379.1185 509848.0215 268350.0328 271423.7513 541172.1587 552646.9693 419770.5307 397718.8028 488565.4826 464314.7704 456908.3846 495714.8393 436342.6417 462777.5315 517732.7776 539281.4574 441225.4348 399089.3715 483352.3863 448113.2065 423108.8714 459763.4195 149959.4796 155452.0049 736774.7017 771433.3829 1550959.286 1144987.225 729131.0944 717417.4106 622785.1907 598677.3922 1284454.696 1054491.869 737602.07 921938.7178 705851.0566 566715.5616 612561.2819 775931.0657 650993.99 723388.1423 460749.1288 381551.1533 660663.9583 750838.4843 533309.9963 686181.5666 604686.4103 357875.6513 381470.2188 277335.7151 212042.9533 274836.4405 316997.4634 331780.8399 292691.9329 608602.2797 575600.902 334562.1735 365658.1996 425100.6621 650696.4227 263901.8111 255054.0301 341452.2621 351521.0869 671200.7004 252612.9119 0 311708.6164 628770.4615 916130.8242 456.2941_210.6 C12786 Dinoprost tromethamine M-H2O-H Unique InChIKey=IYGXEHDCSOYNKY-RZHHZEQLSA-N 456.2941 210.6 4 456.6499_30.2 0 7105315.371 7627127.368 6300090.34 0 1166194.744 5154747.592 7386092.384 0 4455428.321 5437986.618 3485488.92 4972878.944 4743354.807 6099891.773 4623448.504 6270477.871 5765454.519 6616614.362 3991040.052 5032832.635 5716451.538 5213406.281 5075653.258 0 0 4866603.595 5000743.053 5183912.815 3063622.511 4582967.296 4762593.96 4549818.919 4512596.428 5182658.08 0 3053912.515 5005254.347 5630230.381 4760363.12 5165848.224 3731293.156 3003768.408 3036367.794 0 0 4274962.89 4735046.591 5905588.663 8100206.705 9161851.819 6958867.523 4471768.844 4397681.246 4114126.81 6399830.831 5811457.194 6656211.506 5716982.47 3540963.121 6159042.735 4892679.055 4394944.894 4961686.301 3837962.507 4705804.134 4525021.358 4938221.8 4754680.507 4788529.303 5663861.388 5482960.401 3951955.272 3183399.635 4962227.583 4046076.918 5403620.189 3544154.43 3025494.972 4956361.36 5318362.037 5013748.539 2577333.229 4668869.019 4852359.761 3137024.748 5780349.027 4923609.905 5002925.619 4201318.334 6065888.942 4193649.782 2867355.053 0 5228820.68 6188305.41 7636051.475 9017108.901 7148169.28 6735129.275 4367255.563 4185312.084 3849822.381 4060149.106 3195933.69 4766616.831 4039259.45 5519417.117 4303633.047 0 4910339.606 5359329.295 2973176.278 3662389.849 4586618.118 5420545.369 5630436.569 5419942.981 5552793.808 4880228.578 4201890.691 4051586.159 4200755.337 4166656.091 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14940654.54 14942454.28 14447871.92 16856602.94 19333809.89 13382604.84 12661857.69 3945463.059 0 1322026.874 0 3271160.933 4629584.148 10539464.68 8744457.966 14788803.06 10453000.4 10435510.91 11222740.79 13987948.26 14019005.57 15781994.89 13564959.76 11475207.76 14807511.51 21479545.06 21605218.54 18087682.34 14688775.64 15561185.52 14835335.45 12702438.12 9212201.04 10713011.92 15567611.6 12438032.13 14905292.22 9733061.753 13156173.8 16982772.8 15851889.87 14323228.86 11485386.95 19129376.2 12441092.27 14264230.29 14527312.9 14164599.82 14782186.13 18694059.38 16317592.34 12091421.41 3336812.991 3553749.58 0 13530208.39 456.6971_23.3 - - - - - 456.6971 23.3 4 456.7789_27.9 0 10372349.3 6295141.387 7439420.946 0 0 0 0 0 0 0 0 2858242.928 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 5895995.333 4941705.976 8119504.988 10192066.44 6277841.525 7415204.282 0 0 0 0 2974745.593 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 0 0 0 0 0 0 0 0 0 0 0 0 6061291.62 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882545.2274 1404279.087 1095830.33 431980.8315 853035.0688 462047.8724 368416.6009 1153957.491 496848.7945 840729.6582 655518.847 719497.8667 889284.8804 889908.0216 566285.5659 845976.3767 1030924.45 470823.5539 820336.4342 815938.0609 937388.5455 545146.4492 1086065.742 727818.5441 347221.3747 573606.996 672102.3688 682694.4284 972536.8488 1080620.821 1069080.07 936343.7212 0 0 0 0 0 0 752415.6966 762039.3569 598257.1986 1118412.124 404751.1847 753072.474 373762.2669 921229.1779 1333532.665 402294.6501 749415.7468 318242.884 964990.374 0 470827.4984 0 987300.3871 1005626.348 486337.9088 1312536.419 761268.1539 662213.8739 412120.1504 888005.3454 319775.5064 657474.3573 674055.8593 687865.1993 1019797.256 0 558384.3458 1202780.369 766099.5513 590564.7361 1245328.824 586821.0199 1048419.393 594304.4112 1229398.569 752623.2791 930503.8189 0 0 0 0 0 0 0 737509.0691 667375.4913 1216052.867 0 573053.0763 0 1093055.228 660048.9232 936205.5085 588269.3249 0 516309.7973 1529391.337 893605.751 1340466.247 675289.0513 677177.384 779939.0784 667057.6531 840024.5639 0 729760.4444 0 451040.421 340891.9968 0 0 1095196.239 0 0 553374.6907 532547.1265 470012.4173 539321.3189 791480.1032 630182.8703 813031.4573 873665.0609 981042.3508 0 0 0 498866.0899 456.7903_47.8 - - - - - 456.7903 47.8 4 456.8007_160.5 0 0 0 0 217891.8091 0 338546.3494 0 0 114293.1192 0 0 147013.2972 254705.0787 0 0 0 128276.5699 119022.5388 215749.6955 0 0 156416.7489 0 0 0 0 0 0 0 109838.5443 0 0 105327.4657 140469.7639 0 108608.8589 121686.7176 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182543.8418 0 188919.4706 271408.251 241801.4337 225837.2287 218780.4665 126060.032 0 0 0 0 0 0 0 0 39246.95988 0 0 0 0 71389.45772 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 456.8007_160.5 C18751 Nitrapyrin 2M-H Unique NA 456.8007 160.5 4 456.8304_148.5 95156.22003 468955.6238 441735.8672 466863.9508 365215.0091 382416.6324 161389.8153 502086.8073 82075.81635 172218.9016 413752.7709 382234.8363 164144.7638 261007.4281 788834.677 750557.4433 340289.6001 317032.6917 215782.9884 243835.3403 213399.0159 212167.4368 194101.3911 192413.5396 149782.1124 182315.966 309596.3678 223178.8283 243174.3564 164555.9692 217961.9948 350179.6614 223184.1753 231784.605 238323.4065 104998.1589 228776.0587 370735.3453 165145.6605 169628.1807 202621.1075 188698.6877 162372.6343 190532.1797 263131.9466 131354.7662 66450.01341 57660.65839 250749.7008 577562.5182 0 0 231211.7456 291298.1605 178762.3588 321971.5112 333516.7173 238928.6598 375921.6749 229919.8375 301452.8491 146669.3655 271513.0359 0 320583.9063 108995.995 209197.7155 200867.925 245103.1898 564655.0877 125711.7458 175850.6768 337915.4458 230516.4868 469479.5345 285386.589 281162.6113 333841.6706 173392.0988 148777.1935 182496.618 475743.5203 131943.694 201104.6708 275796.9281 263190.3187 160112.6986 291699.4634 208954.7286 246717.1387 257888.7108 332063.3727 530557.4525 214133.5948 0 0 53676.94967 248787.7895 0 0 107129.5849 228635.33 163237.9381 292604.6235 209379.5917 314178.9643 152203.3648 184182.8916 239578.4757 152803.8609 202397.453 537926.3049 250692.9567 399024.0922 127409.3116 241607.4358 184515.3222 167245.3903 224208.0425 413923.8564 612593.7184 519290.0797 189313.8055 266040.1673 472020.5759 403159.9086 250408.9828 173279.2426 176355.5966 244106.3335 178450.7503 170143.2778 202085.1365 137978.153 258354.7679 184529.2192 242810.988 231565.0342 325059.5736 238052.0014 498685.9681 237650.8174 0 0 207615.223 407730.6879 0 0 153809.9458 191164.5978 205720.717 0 88809.15928 497896.6781 264114.4975 136821.3816 498090.8206 202842.559 264000.4362 155811.1837 101863.4062 275379.9307 430747.2087 247599.4662 225990.2303 566106.0822 265718.9056 60242.38774 0 207278.6264 203532.8877 203905.2757 200963.1322 241610.2586 204957.262 300446.374 240268.1515 134579.5024 175568.4151 269887.9028 126024.5135 295807.6195 193634.202 314839.5487 356794.2062 428062.5971 913608.491 0 0 298907.7398 124527.0129 456.8304_148.5 C16860 256-Tribromo-1-methylgramine M+Cl Unique NA 456.8304 148.5 4 456.831_24.4 1702085.834 1819545.915 707813.0008 2746608.193 3131219.686 2947199.638 1784560.208 4438388.225 3029571.254 3132431.846 6915018.773 4979900.609 2702135.559 3821932.728 5612585.498 9635074.593 10261421.33 5625204.958 6499400.213 4455420.311 6895334.677 4173539.48 1959251.526 3432644.689 3190141.732 3581036.095 2501984.503 6704705.372 4713726.639 1981514.547 1401798.032 2141277.96 5629220.61 5868272.923 3216305.467 1769309.976 4783510.029 3862426.877 1673185.447 1500728.239 2407642.92 3146314.064 8174220.621 4580617.01 3097782.99 2992882.87 742610.5276 393766.9766 2603855.003 3321822.929 0 0 1729708.162 2173157.446 4249716.834 10260086.95 6124661.529 3785782.274 2779660.384 5429230.321 3433941.642 2192042.281 3991216.304 3318893.51 3445833.996 2578728.476 3455829.073 4431482.413 4043650.771 2873901.029 731175.3777 3783046.419 3134849.428 2396615.308 1959583.126 7067741.318 3370760.86 2122962.533 3164469.367 1992971.652 1577419.118 2105529.424 5264568.556 1943526.207 5881459.599 2718974.092 2983260.872 2796346.385 3960344.104 5063993.678 4770154.825 9566066.745 3827233.192 2799239.806 0 5487346.29 2588679.883 2116260.752 0 0 2018215.556 2494636.169 4201121.554 4515884.156 3988334.805 1882619.979 2181610.374 2624479.467 4421925.906 3315448.049 7277092.241 6205765.549 2741715.243 6920835.515 2141737.035 4388660.037 4737730.694 3093911.071 3103716.069 2497032.113 1581386.406 1933175.151 3303274.288 4005670.415 12906851.99 8129893.496 1956262.285 3704749.674 5474380.262 10384122.11 3693736.889 3762094.78 3488232.098 1826877.035 3758290.212 2868929.924 3969145.106 2834778.662 4084495.46 1975425.054 2700077.789 2810139.45 0 0 1701185.993 1803763.78 0 0 1869483.816 2353107.229 5075963.111 131316.4265 1803481.787 1223858.99 3779999.934 2242567.972 1279469.549 5266610.665 8888106.511 3719263.475 3114196.14 5331900.701 3070473.622 4854723.892 3867341.119 3960731.124 6712322.975 971580.4831 2575748.83 4141455.87 11081928.86 3057851.415 3461030.146 7425586.828 6014108.967 2269889.809 6585835.968 3505370.85 3986650.008 6563748.054 2163227.573 3801295.692 3203905.457 3580404.416 2926335.917 3811059.311 1879304.1 0 0 1764352.263 4099184.249 456.831_24.4 C16860 256-Tribromo-1-methylgramine M+Cl Unique NA 456.831 24.4 4 456.8479_154.6 0 0 0 0 0 0 322701.8546 0 0 165566.5548 0 0 206435.3955 148056.8875 0 0 0 341305.4695 199945.1355 0 0 0 360109.0993 0 0 0 279082.2516 0 0 0 361222.1933 0 0 194241.5512 0 0 106280.3585 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368826.8502 357860.4003 0 283042.8075 286662.092 273578.3098 285876.7869 128547.7051 313871.0459 308882.7875 0 0 0 128060.3671 0 0 0 226715.3369 378470.0983 216069.7402 464541.6374 451533.9924 202852.8301 0 0 184915.5629 162999.2666 0 0 0 176480.0393 0 145921.3476 0 0 307621.5127 298905.6725 0 251874.7191 0 213099.4917 255381.8171 0 0 0 0 0 0 142769.0654 416152.115 193542.372 210791.6275 0 0 243320.5562 219659.4763 0 0 0 0 0 0 0 0 0 0 0 0 305789.6593 0 0 130886.4317 0 0 172412.0865 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201732.0387 0 0 0 0 0 0 0 343444.6551 0 0 204725.6958 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354630.6113 0 0 0 0 0 0 0 0 0 0 0 0 456.8479_154.6 - - - - - 456.8479 154.6 4 456.8584_192 0 0 0 0 0 0 0 0 0 256008.1 0 0 86033.06838 290614.7207 0 0 0 0 225878.1018 0 151969.1294 153932.3246 155590.471 0 166530.4585 0 192016.0771 0 0 0 188956.9409 145474.5012 0 316398.6034 0 0 303066.5163 154963.0786 0 157715.0375 247711.5148 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152788.2289 333385.4101 257618.0058 0 323146.8427 226968.3819 0 0 0 0 0 0 0 0 0 204273.5006 0 0 149448.7277 0 0 0 0 0 0 0 110315.7363 0 0 0 0 251247.3679 80752.27137 0 34830.344 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254345.066 0 0 76124.68114 0 0 0 0 0 0 0 0 0 0 0 0 456.8584_192 - - - - - 456.8584 192 4 456.9071_30.7 7619045.5 1478884.122 2247624.71 2369216.792 10189665.05 9900398.053 8025647.832 7827016.704 8545748.441 8614993.039 7457594.57 8307725.101 8866621.94 7689966.438 6661785.037 7160738.058 5701212.008 5985474.003 7322287.228 9317743.197 7158052.858 10004750.82 9271135.054 9725881.605 9704287.848 8813526.747 8584771.439 6803409.148 8506664.863 8924080.037 7891013.154 8157840.178 7837405.481 11756974.05 9725717.054 8438173.977 8023109.445 10029031.14 8510222.753 9545430.155 9311430.521 8825135.871 9404871.118 9414575.769 10729417.84 9954492.009 2988162.782 2771618.586 1180341.72 1499023.908 2531333.834 2634683.206 8220196.442 8824510.186 10190890.13 8042911.616 9875815.15 8736720.192 8842951.61 10627396.65 9252450.938 10850826.43 11983515 8683454.82 7817129.493 7279153.049 7208283.602 7786181.532 6586441.653 9918917.315 8179504.123 7153291.566 8226610.112 8652897.646 8155294.795 8222509.285 7730267.269 8385505.48 7974850.077 7478263.685 7097970.064 7669056.956 8401926.111 9085556.93 8514894.429 14101559.93 7738190.385 8155824.504 7887834.034 7282280.376 8101813.244 7243646.612 8744843.897 9125691.132 2281933.065 3144278.82 934887.3248 0 2166475.969 2013604.025 8760524.059 8382591.258 9189827.927 8498985.221 10735321.13 8889846.824 8527552.753 8803785.139 7841101.105 9449732.893 7800595.596 8643559.756 9220028.929 8035016.989 7957619.072 7272505.625 8235904.2 8564776.379 7446335.171 9964416.623 9648460.725 9758660.511 8636327.091 8587615.863 7565501.668 7123462.073 9530014.02 7299342.746 8307921.444 7125551.572 9186098.496 7933109.361 8592080.84 8161784.127 11271889.46 8372303.715 8133714.633 8458017.218 9337810.37 8418793.764 9478196.213 8958089.398 2526428.492 3008410.526 414127.5806 749807.0858 2654755.148 2603242.16 8708333.086 8267017.629 7772885.093 8124179.313 7051642.985 8387320.498 9872026.678 8291421.28 8955923.401 9113304.913 7793183.235 9034403.9 10476110.91 9037239.357 8655060.037 8484267.101 8740028.723 7873708.156 7303998.655 8549702.441 9678091.279 7797615.298 6354217.368 10187229.36 8056653.102 7675991.32 10168228.58 8573292.72 8594003.221 8988323.558 9418757.945 8121703.03 12350555.03 8809033.115 8392611.672 9321995.893 9692514.277 9039125.998 9632644.19 3013187.472 3059099.395 834221.9406 7648468.56 456.9071_30.7 - - - - - 456.9071 30.7 4 456.92_238 0 0 0 0 257004.5199 302248.4269 225982.5894 0 0 167759.3217 0 0 187781.9296 0 0 0 0 0 148269.5492 197528.0889 145076.3558 130556.6826 0 0 201617.8277 161655.9015 121109.8568 148449.5857 0 228836.8049 182110.2334 122988.6016 0 193274.8623 197729.948 220253.0633 138862.3678 103410.9931 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229809.3655 0 186906.3171 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136028.365 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 456.92_238 - - - - - 456.92 238 4 456.9705_97.6 0 88754.02279 64563.78489 79338.59062 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24995.84181 40868.02399 0 0 0 184910.9144 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139671.7395 118998.2046 115814.2546 123308.2211 78417.14431 0 0 0 67778.3363 0 1768470.144 0 165678.1213 0 0 0 239649.833 258942.557 298909.7535 244944.8986 207547.2698 301143.2203 265386.1315 0 0 0 0 303019.6206 250404.4112 290363.0906 311061.1493 0 273559.3488 0 0 0 0 305069.6404 0 0 0 266547.7439 316585.5235 256506.6434 277546.6996 295104.5394 0 292989.658 344234.2566 281463.9474 0 0 320597.1155 342460.7175 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33018.89625 0 0 0 0 0 0 0 0 0 0 0 0 456.9705_97.6 - - - - - 456.9705 97.6 4 457.018_44.3 0 0 0 0 0 0 455744.9699 0 1251481.865 798246.0813 0 0 0 0 0 704129.5814 0 0 0 0 333916.5362 925824.6717 635853.9649 0 0 0 669212.6835 0 0 0 1167739.039 0 678064.8521 0 816129.7992 821205.4732 1068521.022 887872.1745 919535.328 0 1536693.094 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1157291.38 0 0 335990.0966 943785.2844 2214678.323 1211929.789 0 1304834.072 0 1138614.519 602714.2587 0 363865.6632 0 0 0 146348.1272 975815.3961 517942.1574 0 0 1268830.268 0 0 0 1288427.732 0 0 1652018.6 984408.4422 852989.2618 1144927.467 0 0 0 0 0 0 0 0 0 0 0 0 1015768.187 0 1369229.623 2012219.317 2111897.368 794043.0114 0 643891.5446 0 0 1076933.704 0 575875.066 672315.0538 0 0 1851877.231 0 0 0 1935460.997 0 0 274750.0913 603021.9063 485745.5889 1351096.009 0 964726.9494 632659.9209 882809.997 792644.3353 0 1456817.824 0 927455.8286 316816.6066 1094234.144 0 0 0 0 0 0 0 0 0 0 0 0 573345.3047 0 0 1526665.316 0 902029.4824 0 1170693.172 0 439576.2482 0 636449.1981 865059.751 0 325905.782 0 0 849180.9101 0 1669351.107 978940.6081 0 0 0 0 2030548.977 2092897.732 0 1305915.469 577562.4352 624525.2994 1097654.055 1102849.518 0 0 0 0 0 0 457.018_44.3 C13967 Carbenicillin sodium;Carbenicillin disodium M+Cl Unique NA 457.018 44.3 4 457.0385_68.7 0 614363.7717 394071.5671 289034.0032 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 2436030.641 0 0 0 0 0 0 0 0 0 0 0 0 213660.0048 153990.1097 256826.5588 216133.1043 35421.74305 150415.5769 0 0 2331944.898 0 0 0 826305.1517 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1407059.02 0 0 0 0 0 0 355549.0759 397677.1998 546057.2687 496857.4531 214249.032 245892.7023 0 0 0 279896.8561 0 0 0 0 0 0 0 1523188.036 0 2141269.623 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 357012.1645 347326.2504 392046.9824 590664.5602 490692.9459 494301.8747 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 990173.8371 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338623.7439 280051.9436 277295.9564 0 457.0385_68.7 C20183 N7-Methylguanosine 5-diphosphate;N7-Methyl-GDP M-H Unique InChIKey=SBASPRRECYVBRF-YPLCUDRINA-O 457.0385 68.7 3 457.0555_172.8 31053.95951 107404.9314 85937.55677 94365.83473 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 58465.27486 76418.03715 152708.2411 166253.5895 52183.32091 151385.4006 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 64078.50675 113622.4223 150075.3497 122366.1084 43296.39121 232637.6197 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 0 0 0 0 0 0 0 0 0 0 0 0 0 50971.78838 86162.26091 55288.35526 157896.1935 99976.88398 107856.0626 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 87280.72892 122258.6655 132267.4753 0 457.0555_172.8 C00689;C02591;C02995;C04534;C05396;C10077;C10089;C10095;C16688;C16979;C18050;C20237 alphaalpha-Trehalose 6-phosphate;Trehalose 6-phosphate;Sucrose 6-phosphate;Sucrose 6F-phosphate;Maltose 6-phosphate;6-Phospho-beta-D-glucosyl-(14)-D-glucose;Cellobiose 6-phosphate;Cellobiose 6-phosphate;Lactose 6-phosphate;Mangiferin;Chinomin;Norswertianolin;Tripteroside;Norathyriol-6-O-beta-D-glucoside;Sucrose 6-phosphate;6-Phosphosucrose;6-O-Phosphonosucrose;beta-D-Fructofuranosyl-6-O-phosphono-alpha-D-glucopyranoside;Isomangiferin;beta-D-Fructofuranosyl-alpha-D-mannopyranoside 6F-phosphate;Mannosylfructose 6-phosphate;alpha-Maltose 1-phosphate M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl Multiple InChIKey=LABSPYBHMPDTEL-LIZSDCNHSA-N;NA;NA;NA;InChIKey=ITPHOIFCAFNCLL-QKKXKWKRSA-N;InChIKey=AEDDIBAIWPIIBD-UHFFFAOYNA-N;NA;NA;NA;InChIKey=CDYBOKJASDEORM-UHFFFAOYNA-N;NA;NA 457.0555 172.8 4;4;4;4;4;4;4;4;4;4;4;4 457.1823_171.2 0 0 384622.8134 410045.7505 0 0 394830.7016 380403.8485 422483.4966 389931.9783 386214.2696 286165.7089 493328.7366 455192.057 282816.5165 361875.9899 181131.3055 208229.2652 468405.2081 224354.1643 477194.884 159804.2576 393883.0476 247518.6775 0 0 319404.9443 697128.6442 234378.4339 0 327060.363 409685.6192 322565.686 428963.5856 358310.7756 0 0 497829.6669 347571.3597 222424.179 0 145600.9588 0 0 0 0 396326.6534 371305.915 0 0 705819.8197 778297.3518 0 0 446303.8822 353751.6452 213042.2003 0 164624.4181 102842.9452 103510.0222 96760.11638 174888.7796 148934.1591 333909.1068 373527.2223 142944.163 452620.5684 370144.9983 290532.5327 368206.8396 220711.3027 0 0 406994.702 350508.0786 0 364218.9199 0 260468.4136 312885.9521 0 102157.0988 352039.0583 0 0 113498.9291 339656.2835 289111.6334 363067.895 0 0 0 0 553140.8665 694676.1679 0 0 513909.5756 511703.5928 0 0 257513.432 450408.3176 411286.7326 436519.5549 145306.8922 0 0 356719.1724 205845.2687 339303.3357 0 0 308217.6553 438721.8515 50446.35619 240269.4129 387094.8508 135537.2473 0 0 605323.1099 310869.8724 324922.8755 268934.4921 0 159961.1547 70326.00454 363129.8747 0 436030.1101 128933.4294 0 0 234482.0871 0 0 289550.1506 212330.514 0 0 500076.925 476015.0839 0 0 549418.8307 565155.2013 0 0 0 212089.7963 321025.8904 258832.6994 0 0 0 0 377913.9479 101481.2333 313023.4326 162491.913 0 0 0 404759.6773 0 0 0 0 0 232682.6293 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 587444.0694 577932.8273 0 0 457.1823_171.2 C08186;C09532;C15256;C17614;C20291 Fludrocortisone acetate;Polhovolide;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;N-Hydroxy-MeIQx M+Cl;M+Na-2H;M+Cl;M+Cl;2M-H Multiple NA;NA;NA;NA;NA 457.1823 171.2 4;4;4;4;4 457.2054_75.1 0 5822370.044 31256405.66 29924036.63 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 31881523.68 30817890.65 6396299.011 3185291.477 29404542.36 29608156.58 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 30070104.27 30709121.55 3120007.735 3266611.058 29585257.41 30023834.39 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 29401842.63 29556546.92 3207581.266 4016136.609 29254607.27 30218159.52 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 32917541.79 32276645.08 4140001.087 0 457.2054_75.1 C07080;C15676 Loperamide;HC-toxin M-H2O-H;M+Na-2H Multiple InChIKey=RDOIQAHITMMDAJ-UHFFFAOYSA-N;NA 457.2054 75.1 4;4 457.2258_285.8 15125864.76 5215753.325 0 0 1529714.5 2421195.577 2996847.023 4306899.819 4499650.576 3168452.112 3255423.717 4314234.089 4741441.447 3016318.359 3629560.292 3827206.846 4259059.764 3324650.09 3361577.747 3661479.336 2962782.572 2971433.232 4179539.399 3809134.675 3828153.152 3804382.693 3207653.971 3455356.298 2441573.27 2964634.915 3025276.465 3321772.183 4064021.064 3472468.101 3663164.214 2839216.004 3240510.053 3431252.186 3696315.916 3690937.218 3684532.316 3583499.394 3130304.58 3197549.816 4158461.804 4394823.163 6503145.758 4708964.719 0 0 0 0 0 0 1832615.18 1425410.828 1787790.508 2187868.368 2281672.88 1441396.017 1923218.219 1749230.755 1900375.096 7400916.981 7579304.128 6376266.918 6411116.499 8478534.047 4997792.963 4172257.488 4447661.236 3123915.219 4508859.258 4502025.995 4352062.376 4063110.142 3429830.384 7350588.101 4094448.159 6167400.207 3777703.198 3951331.543 5242683.42 3055576.651 2070018.776 3386847.84 4440747.717 4388495.205 3837178.072 3819013.183 4078429.868 4426506.287 3704718.874 3710975.048 6268167.577 6924641.77 1492073.712 0 0 0 0 0 827537.2122 1708926.48 2800911.398 3693507.251 3907637.077 3480314.488 3810375.552 6274715.695 3358948.761 2879428.852 2958438.025 5524951.281 3838085.29 4787072.463 3846091.907 3793248.956 3800005.488 4056888.441 4642555.589 4883840.67 4992560.436 4630797.12 4006083.523 3993800.155 4975271.133 4880459.806 3775960.852 3602207.113 4110841.957 7138085.877 3926855.276 4250393.274 4345761.882 5137983.992 6110957.834 4693891.403 5439176.381 4552652.252 4296643.998 4357141.368 7774295.693 8239673.298 3798493.953 0 514218.9148 0 149251.4121 452259.8628 671942.2569 2000051.04 3752132.015 2948859.545 2933545.064 2534202.557 3375828.186 2830962.718 5149404.339 2889311.873 3085392.519 1908402.326 4270682.733 5762122.601 2713405.454 5548526.208 3533325.472 5181665.758 5249648 3057215.43 3923584.57 4135509.608 7010525.108 4415585.075 3780037.453 4976439.849 4289802.878 6378398.789 5026729.388 5690613.998 4832816.529 6276022.732 6341428.754 5872517.462 5592847.398 6111424.581 6336678.051 6370144.682 5098676.714 4919891.178 1194541.595 457.2258_285.8 C08867;C09668;C16932 Hellebrigenin 3-acetate;Fumagillin;Cinobufotalin M-H;M-H;M-H Multiple NA;NA;NA 457.2258 285.8 3;3;3 457.2549_217.1 0 0 0 0 248667.8537 0 0 0 0 0 250657.1595 0 0 0 0 169674.11 0 0 416750.7794 0 0 250023.6903 0 330117.572 0 380612.0959 0 507127.4005 0 0 342171.3788 437341.0455 335679.9499 465581.5847 0 610083.5763 0 203267.7344 0 241380.4415 238618.4486 0 0 486737.1088 0 332723.0147 0 0 0 0 0 0 0 0 315455.3585 0 444053.4691 0 596717.0337 0 0 322022.2722 401859.4324 0 409543.3225 0 0 0 0 0 528727.9874 329099.2529 127799.4764 0 0 0 349567.4759 189159.6933 0 0 0 384273.5754 0 201256.377 0 0 0 308791.3755 303923.3998 334555.5406 341712.3539 311927.5276 118676.3311 129699.5836 0 0 0 0 0 0 86102.08746 255330.3703 494684.5422 401524.749 363746.4193 0 413443.6935 570076.4452 0 198398.2665 281187.6898 0 414652.0808 0 299787.2824 359016.51 312318.2538 368311.0555 321559.4298 306897.6407 240150.0369 266142.8458 293461.627 0 187042.6279 349587.3358 201677.5601 372820.6006 505111.7249 503470.7008 0 340157.473 570639.4067 610139.6755 324856.628 322571.211 320975.4649 414155.2286 369475.7143 323123.8429 150754.1662 217148.8431 0 0 0 0 0 0 219896.973 389609.5523 463066.1791 0 392069.2625 208706.286 336880.7909 0 728712.6281 753983.0676 245147.2575 0 423733.3574 216815.7716 0 0 416364.5695 232766.2299 369804.8408 103170.6623 51497.12318 0 0 510318.0742 251640.0969 0 317294.8676 0 0 578159.9317 498163.9233 304386.7592 347217.4081 267758.4255 0 325572.6212 427737.9778 322992.909 327875.9973 296145.6029 190805.0322 0 0 457.2549_217.1 C14990 Cyclic-320-bis(12-ethanediyl acetal)-11alpha-(acetyloxy)-5alpha6alpha-epoxypregnane-320-dione M-H2O-H Unique NA 457.2549 217.1 4 457.2953_215.7 0 803889.1993 0 567162.9064 489174.4839 181251.1538 221405.0158 137715.2266 125238.2622 110255.8673 94508.68131 167417.109 133263.0851 99347.04062 151232.5196 117404.8864 201645.9169 218542.1177 125788.0078 143271.5124 93293.85661 94520.31438 326791.8069 143747.4711 119929.5946 121221.5299 135754.8884 245865.8685 83309.02788 139906.8966 149893.5534 128925.6125 135629.5836 303244.4824 141930.552 181593.4984 126527.5386 186206.5086 156460.4205 133533.6371 0 0 0 0 114868.5451 131889.0536 584021.2166 0 0 513184.549 855183.294 0 382602.5705 0 322234.3844 174336.8594 163580.3983 149766.8515 120552.6933 150705.6182 152312.4071 69300.49906 0 0 0 171275.866 124454.7621 222939.1079 150285.4526 98118.86805 184309.1851 105015.3141 166272.2117 209998.4559 190327.154 137379.5974 0 0 119463.0169 0 0 178704.1247 0 161575.2151 79893.58309 100847.3389 0 146218.146 150700.2219 164258.0967 0 178204.3176 144932.7149 36787.16679 383377.588 262684.0138 0 0 0 0 149028.2735 148742.4462 251000.7413 134481.8112 184700.0577 0 111713.9698 131550.2145 0 205750.7395 0 0 0 0 0 99342.16645 112033.6047 0 349101.7334 0 170247.2613 150394.4787 0 0 0 68035.94549 82487.13207 0 131276.6808 220304.2268 133287.5708 67572.15288 128712.5765 154060.3283 139495.4254 73217.71933 138129.513 0 0 185753.3602 94918.50108 126486.9866 270085.6097 330347.769 706298.1495 0 0 463901.5264 329059.546 69785.87025 196363.7334 0 0 0 255190.0346 0 0 0 362172.2528 44532.72136 0 0 96119.30854 0 0 0 114367.7112 159801.5519 125283.9592 0 0 0 0 0 0 0 0 0 87111.0973 0 0 0 0 0 0 97157.77122 107144.1654 416684.2504 346255.075 0 0 457.2953_215.7 - - - - - 457.2953 215.7 4 457.3093_229.4 483929.243 77037.59962 157484.3941 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 41203.47365 0 14175.65964 0 0 0 0 0 0 0 0 0 0 286648.5197 0 0 0 0 0 0 0 0 0 0 14851.9868 0 0 0 0 0 0 0 0 0 0 0 11549.65868 0 0 0 0 0 109511.18 0 0 0 10683.47426 0 0 0 0 0 0 293012.3504 0 0 0 0 0 0 234423.142 0 0 229128.8715 0 15919.67149 0 0 0 0 0 0 0 0 17418.67025 0 0 5378.391648 0 8906.535407 0 0 12282.27925 0 63085.22057 0 0 0 0 0 0 0 233162.5036 0 0 0 0 14701.15707 0 0 0 259708.8572 0 0 0 0 0 0 0 0 44525.63431 0 100366.399 50473.48656 0 50552.79125 59481.0797 0 0 0 49060.20584 0 0 0 0 0 0 0 0 0 0 75667.52337 0 0 0 0 53311.8845 54968.99756 0 0 0 0 0 0 285974.1095 0 0 0 0 0 0 457.3093_229.4 C13309 2-Phytyl-14-naphthoquinone;Demethylphylloquinone M+Na-2H Unique InChIKey=UDYIPZFWVJJQJF-NCELDCMTSA-N 457.3093 229.4 4 457.3144_234 1618817.523 1416893.219 1030592.911 1432913.233 1894824.607 2498373.946 2164283.17 3025315.534 2584940.321 2459422.338 2112242.555 2902107.826 2346275.651 2447006.196 2792585.379 2168266.919 2230370.049 2498858.835 1339033.166 2759870.243 2828529.743 3006084.604 3329691.506 3030819.722 2221113.999 3365698.653 3246953.229 3204370.654 2789711.175 2774724.843 2727449.778 3048728.28 3528614.172 2740746.941 2736580.261 2562174.281 3295495.731 2105870.612 1192473.253 1116016.294 1115473.106 1160852.34 1049484.139 1084918.949 1368529.35 1378685.667 1004943.23 0 0 0 0 0 997493.9988 1170811.476 1681917.087 2670024.905 2499206.492 2440896.217 2399289.71 2397247.169 2463782.27 2595680.874 2653440.808 2775789.336 2019642.43 2297161.961 2724960.741 3061102.284 2253952.448 2317104.245 2531293.949 2238638.936 3108668.724 3251184.104 2442220.728 2095744.597 2197065.671 2405782.254 2076986.469 2978742.483 2110821.72 2296637.475 2117736.069 2140277.144 2162196.962 2175467.933 2363389.757 2227743.665 2355282.387 2229786.205 2456742.34 3007339.523 2358235.76 2565351.552 1260428.759 1011014.655 0 0 0 0 1143365.201 1241967.735 1556277.847 2173563.585 2343568.969 2344095.73 2385789.772 2792989.293 2552560.333 2499461.758 2298125.252 2383666.613 2244419.359 2272014.815 2291028.677 2533575.892 2234443.106 2321203.305 2917213.328 2381199.519 2932323.408 2875668.489 2444712.148 2695123.666 2428582.868 2455434.413 3082112.904 2413172.982 2318472.829 2361565.031 2427294.683 2411945.039 2546426.92 2569761.349 2309621.549 2513383.821 2513122.542 2509188.639 2661487.96 2552444.053 2630616.353 2474669.627 0 0 0 0 935786.0545 3217605.476 2195200.642 2247613.273 1911814.631 2580443.796 2629672.82 3067169.728 2825009.897 2909755.916 2726167.746 2740920.079 2958348.827 3141044.613 2733264.205 2809647.627 3090929.901 3372105.65 2791203.406 2915931.99 3263121.612 3853657.46 3725390.386 869103.8062 1030714.744 1019254.37 1182725.556 1254368.265 1182286.669 1211704.896 1422921.655 1647469.386 1566261.858 1313193.153 1236246.666 1460583.779 1366116.5 1402099.165 1635152.543 1803836.199 2013607.249 1290565.199 1660117.982 0 0 457.3144_234 - - - - - 457.3144 234 4 457.6868_31.9 0 1766753.841 538406.7062 594904.8825 0 0 442360.6236 1168621.334 0 837325.4422 0 0 626272.8961 0 445316.3588 396457.8662 515805.8632 259070.6983 967432.5139 557406.7081 0 0 322454.728 552494.5518 0 0 587227.8539 412984.1002 563886.7323 444820.9432 294301.2781 246777.0663 791096.6146 729266.6942 389072.2524 0 0 350518.2809 328711.303 0 1283891.902 0 0 0 0 0 626323.379 389029.735 2310552.112 3223835.737 0 481787.139 722829.2329 1053740.991 428310.551 1022778.026 419756.2375 838275.3287 730850.7533 172907.7288 787459.0572 767716.5173 0 1521394.471 305836.3943 631317.6126 866556.7264 816776.4176 618439.9898 634688.6776 999281.8916 882133.9489 738937.9605 343930.459 453554.0404 307358.3538 873637.5943 752970.8986 292589.9808 717567.4178 803166.3653 717059.9549 173033.9506 9587.100776 559686.3457 231990.6657 599303.6577 819564.4584 835891.7127 252151.7981 371275.0681 1220330.505 0 0 590348.1394 0 1052491.01 679734.6268 0 745327.1678 890677.765 815147.3555 1004988.981 854805.0964 161099.5032 647365.8317 388354.1099 719424.7394 52244.60887 0 1130213.323 784134.7894 0 0 467639.1528 844852.9747 1520479.702 903163.0925 648451.9745 0 869655.9734 450279.7111 120671.3642 213233.6332 263587.8033 0 832512.5951 264039.3159 0 508749.7547 802177.1773 787747.857 0 318621.6157 0 286954.1269 653853.2158 1051707.133 0 585023.2638 0 0 1833690.094 707202.7339 3253698.852 492831.0716 1262381.405 2373035.008 883343.8855 938237.0631 922711.2725 888133.6861 707840.1634 521340.9499 822259.9129 234580.495 215590.0466 928226.658 229510.2211 511306.241 0 0 0 0 0 0 880583.0567 587251.1787 199796.3266 214476.3856 920694.4524 0 610680.7872 0 0 0 314605.3283 167811.4026 0 834340.0576 0 399406.2426 515862.216 0 631956.965 0 0 244727.3147 630784.7006 1218545.654 0 457.6868_31.9 - - - - - 457.6868 31.9 4 457.8341_137.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 51845.04352 69732.43617 217962.4044 0 0 0 0 0 0 0 0 0 0 128015.0393 0 0 0 0 0 0 0 0 0 0 0 0 49400.6154 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94192.44222 169896.1358 0 0 150991.6529 0 0 60323.66335 90204.29362 0 0 0 0 0 217608.2044 0 0 24673.59001 92489.39059 0 0 0 0 0 0 0 0 0 0 0 0 0 0 51766.74341 0 0 0 0 0 0 80752.25412 0 0 0 0 87941.49807 0 63693.64035 0 0 72448.24733 0 79820.51514 0 0 0 214408.4967 0 72869.97088 0 0 0 0 85622.84952 289466.148 158713.5655 0 0 0 0 0 250200.3615 0 0 0 263672.8708 0 0 83574.27024 0 0 0 0 104728.7961 0 0 0 0 0 35813.20709 0 61764.88732 103265.714 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 0 0 0 457.8341_137.7 - - - - - 457.8341 137.7 4 457.9389_36.5 0 0 0 0 1532123.895 1335788.535 0 0 0 0 0 2665192.473 0 0 0 0 0 0 0 0 735062.7327 473717.5968 969989.8816 0 1763861.476 1375869.278 2106843.508 1420319.156 0 0 0 0 0 0 0 0 0 71451.21182 0 1658699.686 0 626492.881 1521433.477 0 1522356.193 1290733.555 0 0 0 0 0 0 2484472.251 2080628.23 0 0 0 0 0 0 0 0 0 0 0 0 0 3168108.445 0 0 0 0 825079.2829 357809.1937 0 0 0 0 1985547.442 0 0 0 1077181.272 0 0 1994263.756 1979279.143 0 0 0 0 0 1203096.795 1284508.628 2965771.584 1385221.541 963303.4315 515093.7629 755786.8293 487774.918 2032728.35 586552.5733 0 0 1720494.868 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3024597.276 1485952.18 1161141.251 1006223.73 0 0 929831.6227 0 2626002.648 1472242.76 0 329380.9204 0 0 0 1232648.045 0 0 302855.0174 3409160.089 2284923.102 1476208.521 1418607.105 3381432.865 1045793.772 595127.1333 970427.3945 817235.6287 816474.3284 3162589.759 2459555.186 0 0 0 0 1902296.264 0 0 0 0 906031.4295 1889426.006 1179210.201 1025256.675 3790263.202 1396436.626 1184647.995 492365.5797 721087.5001 710535.224 0 0 1765079.83 0 1958679.002 2576431.362 660442.3092 0 0 0 0 773217.4574 1847929.843 0 0 0 1743680.521 2242961.797 1391599.628 1137057.746 1290883.698 0 457.9389_36.5 C20349 Quinoline yellow WS;CI Acid yellow 3 M-H2O-H Unique NA 457.9389 36.5 4 458.1982_175.3 0 0 0 0 0 0 171385.4772 105684.1242 0 92002.46571 0 82863.02416 0 134191.5612 95751.97225 96734.57807 0 168170.8773 0 83287.19282 0 80213.36323 107717.2441 115715.5584 0 0 87145.16683 62183.40831 0 0 72621.36329 67946.52918 75537.60029 123038.6085 117214.7005 0 0 205122.0574 57907.66428 91135.55164 0 0 96440.1369 45578.9078 0 0 0 0 0 0 0 0 0 0 0 83877.18327 46296.7917 79961.37287 106040.9329 155950.8711 0 61193.07759 0 0 149795.515 26602.54304 76716.37495 0 32783.74174 37942.18683 366383.6311 79945.16649 0 0 288741.9587 0 0 269236.0544 0 290873.7539 0 62629.31274 252964.4168 62536.01659 35266.60206 135700.3496 27663.84154 158647.6994 75546.23094 148017.194 101425.6204 124829.8147 0 0 0 0 0 0 0 0 0 0 0 188859.6004 109986.8278 134832.5417 217705.0755 209229.9343 230596.0788 67141.53324 26064.99576 90088.70434 58528.47828 65398.47116 27373.86548 101965.5434 85252.80828 97221.93945 68353.91577 59242.16886 0 0 149180.8162 92768.32144 86980.66314 77265.87128 91507.69532 35292.36999 0 101664.021 46849.59525 74666.48537 103024.2806 109998.1021 149890.8361 84394.38691 498989.8837 64655.9393 105295.9247 97821.31369 0 0 0 0 0 0 0 0 0 0 0 52098.53954 249170.1877 57671.6633 187225.9071 0 0 0 0 74753.79298 79898.92889 0 0 0 245465.5145 0 68835.95851 0 0 0 0 0 0 0 0 0 0 0 0 84183.96391 0 83317.93306 94455.93023 0 0 0 0 0 0 0 0 458.1982_175.3 C10589 Decaline;Decalin M+Na-2H Unique NA 458.1982 175.3 4 458.2087_75 0 1050965.093 6580118.756 5752110.416 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 7040778.504 6701229.849 952956.8156 0 5800380.963 5578634.763 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 6343938.79 6403079.064 0 894419.1892 6428366.781 6570614.531 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5655961.638 5709021.308 858213.395 745216.2364 6119671.246 6727878.098 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 0 0 0 0 0 0 0 7013155.402 6830596.944 776644.1147 0 458.2087_75 C10603 Lunarine M+Na-2H Unique NA 458.2087 75 4 458.2294_287.7 1822253.538 0 0 0 0 0 0 0 0 0 0 364905.0272 0 0 336612.4652 0 0 0 0 0 0 0 263594.3789 0 173908.7539 192484.653 195202.5672 0 0 0 0 0 0 0 0 0 0 0 888590.8031 373618.8813 0 0 651793.6317 0 318152.9725 438700.9201 692802.3384 0 0 0 0 0 0 0 0 0 0 0 0 0 330351.216 0 550302.4411 518586.7621 903821.676 907074.5383 732295.7586 1685557.903 290897.448 515142.4804 473244.2666 441991.29 650638.8097 682451.3756 486676.5849 216604.6229 1350180.049 849354.6138 774734.3655 491274.2727 695070.5689 284754.2793 889336.4603 259161.6671 120907.7755 225258.1566 306096.9098 476820.2057 208793.9141 271783.0336 931412.149 675830.4734 365711.8321 511491.2049 802261.0925 537189.5777 0 0 0 0 0 0 0 0 178434.5015 501986.9251 759968.5418 378423.2285 377123.8426 529405.7347 1803028.315 290850.2206 343150.4197 383136.6283 409860.2315 725017.1618 389223.1026 726266.5328 430189.2689 271291.7454 796464.714 425106.7595 761663.7119 627045.0655 338756.1146 252937.9612 693951.6024 320519.0318 652223.2097 380522.5186 752863.0983 472699.2271 420093.604 623483.6745 428325.382 579690.3352 425558.5603 704251.328 257902.769 435044.044 596241.584 406291.8384 279805.9406 904158.6975 0 0 0 0 0 0 0 0 1322912.474 260486.338 0 133379.5167 106628.5796 502245.0147 405493.2851 174794.2111 126340.6794 0 0 834570.3531 0 307507.181 273194.4753 556007.412 669300.6637 203616.5144 507477.7217 639670.3994 444630.5699 294549.6428 387013.109 182347.1196 289491.4977 596524.6023 783297.0639 720827.3126 647234.6187 806669.8719 309960.4719 656521.4576 470458.5539 718220.9502 747728.305 1064797.771 1422113.347 524281.6519 0 458.2294_287.7 C19953 Cytochalasin A;(7S13E16R21E)-7-Hydroxy-16-methyl-10-phenyl-24-oxa14cytochalasa-6(12)1321-triene-12023-trione M-H2O-H Unique NA 458.2294 287.7 4 458.2363_174.4 4124590.001 10406501.68 6407622.988 6701967.453 409150.1007 385925.918 269204.6319 0 422511.1026 292993.2951 270950.5514 287232.1142 383864.5855 303702.3809 338543.9573 399423.1456 293286.4116 0 353791.5909 310994.1304 383038.2579 318407.4227 377917.1478 617790.0658 381909.297 392150.7016 387869.7863 479761.0026 387850.209 383512.7369 455078.0349 460251.8951 483356.1666 518341.99 424423.1578 372192.1306 432585.5558 443302.2551 366319.4675 471367.7549 0 290173.8839 0 391716.4649 379686.7233 361523.0152 6521958.284 6330791.653 10635327.53 8182807.971 7609720.234 7707348.875 369640.3907 358511.3212 245873.8227 0 292548.8945 0 221321.3214 0 228823.7954 293540.3405 745541.2568 342111.4194 275261.311 0 0 530054.2122 0 261420.3348 0 251357.3361 322317.1478 328311.6645 214335.3587 243052.9991 328691.1858 219502.0714 231995.3563 199734.4516 261401.8562 244368.886 0 0 256014.9999 0 200678.4574 456326.8805 255955.2999 218778.2092 293055.2782 246240.1958 349330.3185 349559.1684 6725111.652 6991636.131 7455836.452 9079461.358 7387869.957 7358982.951 470385.789 417950.8389 0 279487.8011 373713.4376 317873.0241 329629.4739 290455.7519 0 532494.8883 284170.7278 264540.4164 286767.5653 0 323361.7352 475955.481 448847.6888 533319.3789 309652.7439 282172.9601 375244.9727 335248.8911 612215.2204 330399.2668 493654.7984 486940.0068 488756.6329 618758.5786 460638.2358 312161.2601 303963.2378 415293.6208 283631.3281 0 487207.5756 337316.0373 0 289071.9716 397992.5783 303030.299 378235.1126 384304.4242 6680144.466 6807560.703 8971077.546 6395428.505 4583575.83 4785571.449 0 0 0 0 212816.7133 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4531166.998 4635197.4 6644187.125 2047745.338 458.2363_174.4 C07966 Cerivastatin M-H Unique NA 458.2363 174.4 2 458.2911_235.1 0 0 0 0 0 64546.49537 0 0 0 223790.324 0 0 0 0 0 0 0 0 0 0 0 0 199328.2838 0 0 211721.9557 297994.4431 71074.76174 0 412587.5285 0 296324.2279 0 0 43016.11751 193315.8328 77059.93073 0 123889.7684 134739.2311 0 0 0 0 0 71817.61908 0 0 0 0 0 0 204672.4439 223426.9215 459688.8299 134132.2413 0 0 176621.7197 146090.5194 127305.2697 135772.5164 170877.5563 0 0 86473.79116 0 102339.2623 174073.6681 178040.0666 184198.2992 84368.24206 0 155999.6229 135322.7517 120896.3062 132347.7065 214227.7915 0 185245.5348 129193.3217 120908.8612 203261.8516 99154.35163 112175.7437 123922.0637 146128.9229 166789.3003 221397.9333 119296.404 171015.9076 182315.7862 161431.0188 112565.4414 0 0 0 0 0 611360.1553 672915.5786 440326.6933 307714.2193 234346.0509 246370.0944 104092.5275 178501.39 124048.2709 185680.2706 132449.7421 33866.18903 184588.0135 83477.21711 103980.4055 0 172436.7082 89379.31103 253997.4631 155848.7942 189486.0559 399943.8992 183044.416 146521.8226 130063.3645 0 123004.0661 133469.5917 0 89846.66893 0 176876.8277 112069.866 168941.3978 148032.727 71071.38825 190998.9351 0 0 121324.8689 0 273872.6804 102653.5918 0 684086.31 0 0 0 0 547548.2161 270647.2512 299894.0892 229239.7181 439697.1491 273524.1736 26872.56656 142912.8424 77069.76963 150251.0055 147673.4078 0 128406.1093 160351.5794 58829.45158 211258.863 100058.6946 91897.38885 259144.9976 107801.9968 308961.8845 0 0 0 0 0 0 0 0 223588.6077 0 0 0 0 0 0 27589.53227 0 0 0 0 0 0 458.2911_235.1 - - - - - 458.2911 235.1 4 458.3088_206.4 931821.7903 379087.8875 0 0 239614.15 0 207759.8116 142350.0271 103230.051 89045.12302 79484.83575 68288.2338 186426.8547 76028.43023 216261.8152 115110.316 129496.2983 133705.4792 133799.7234 157113.3788 120974.8568 61862.35107 269061.7275 209042.3178 0 0 194055.1362 219157.0751 54223.46713 297440.6153 181499.0619 179445.324 141909.0429 165951.1273 170684.1489 198797.5822 162336.8628 235259.0869 306051.3924 279801.6378 0 201406.1827 89771.78496 55511.66735 0 0 157231.7731 29636.92616 347194.477 458794.9688 270761.7544 529775.7614 65255.69442 41175.21565 331616.9968 150847.6926 99677.35051 0 142630.3722 0 176183.1777 0 0 0 228643.0547 187029.8339 219470.6799 214156.8096 94093.35904 140957.9699 165717.04 0 0 7666.334168 94010.91337 149169.8879 53308.823 166822.8925 0 216658.1314 111677.3066 157358.7868 87993.55361 0 127915.8159 115541.2136 0 110452.6008 124827.2742 50609.25567 111489.3962 234927.717 0 0 422897.9814 849244.292 367358.4884 233041.056 0 917133.6373 222531.7424 0 182394.2657 239881.9787 153400.6929 0 131218.8251 155745.2512 0 142182.3785 121646.368 89009.20773 0 0 152661.3183 136937.0755 0 0 112755.5858 0 0 0 121747.2634 123255.02 0 0 134912.8603 0 0 119594.4065 168341.7346 138171.1532 186638.8117 0 0 0 115852.4459 0 0 0 0 0 0 473001.8942 224732.3145 0 0 0 98474.91221 0 276377.9519 0 0 165182.133 0 0 0 338875.7357 104238.328 0 0 0 83753.04663 0 0 0 0 47504.70411 66966.65169 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184053.1518 345052.9505 458.3088_206.4 - - - - - 458.3088 206.4 4 458.3179_233.9 0 0 0 0 261493.2072 519928.5219 628555.8826 650853.6408 703081.8119 624303.3881 648873.2353 632442.279 954921.3877 690949.5196 670846.1767 596048.1182 586077.1078 658755.1655 657530.8556 731106.7768 689199.4191 644594.6686 826850.6382 779453.9831 905531.8341 878724.1178 746210.2205 641433.4069 844904.0496 531748.4902 526518.8291 640775.6255 805545.2554 617990.6419 741005.5454 669147.1343 929177.2024 462325.1197 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377981.1354 302883.1778 387539.8351 444171.4683 419125.9473 446783.2809 435024.0728 437948.6935 487896.1651 447377.8042 435110.8828 462657.4084 401404.8118 442231.1813 453261.6861 495046.5132 414455.11 441647.0918 448458.3383 410114.8185 477515.6919 494546.7296 446650.7704 420339.8267 416391.8496 430302.1094 426756.6719 510105.7535 408428.2837 445826.7014 408643.4306 415091.9949 394337.7262 378899.5268 430875.1389 450347.9167 429998.9004 425120.0112 445658.9244 491276.9557 442422.5389 450608.9727 0 0 0 0 0 0 195471.6734 78826.54677 283865.5399 199566.4012 231182.6991 470686.3894 412364.3181 460647.8606 513152.0922 464628.4359 441761.5313 535730.6635 416965.8435 432963.9185 385446.9689 479603.075 340546.6695 553438.0733 704273.8328 520206.9117 661685.1208 516166.3079 611921.5326 461525.6537 458931.6372 488822.8551 681849.761 429869.993 522159.3125 446518.5402 499590.582 451488.109 543892.565 448368.5975 493054.369 578155.0352 620415.0668 429830.63 513523.0877 449091.8912 532896.5332 440635.7518 0 0 0 0 0 0 443185.9029 462402.6133 381356.3149 545657.9698 488467.3007 477827.5595 517064.5239 499855.6423 461240.909 467063.5095 518800.0407 487233.1401 472865.1628 474584.8834 533779.2606 576067.2868 452716.8226 462434.8924 545027.8405 664516.4881 616324.8202 238713.5934 250566.2046 306782.8347 272136.1988 334483.9695 294369.2882 314641.5939 332416.0466 344282.0502 406459.1537 318805.2546 313936.2612 316260.6999 379818.9368 378695.3494 387753.0712 422072.6236 424276.8741 0 0 3322944.448 0 458.3179_233.9 - - - - - 458.3179 233.9 4 458.6481_29.8 19948299.67 15836852.56 15836021.83 14293955.03 11330985.85 11914950.2 20697093.13 23190645.95 13629263.08 17033052.36 17849507.66 15586085.84 17897852.92 15308260.71 20609836.67 20480262.11 23438102.22 19352440.96 20607201.74 14905646.09 18305419.2 17277464.57 17142331.03 18121192.84 13088259.64 13053736.58 16576392.69 18110853.77 17412374.7 13489919.63 17000294.15 19098001.52 15234513.78 16147429.25 21508402.74 12292626.88 11560732.67 13551857.01 18460697.57 19714222.92 19188455.33 13847680.16 15634035 14771375.7 11873947.34 11007378.89 13743372.28 12354026.52 14144854.04 13326976.26 18303055.74 15528109.47 16927305.68 19725383.92 16994644.66 20170706.62 22678696.71 19325911.15 19433640.63 15969698.64 19415366.69 18151746.77 15929149.78 15267477.79 15134937.19 13367174.29 17605117.2 19060534.3 20455483.58 17294349.89 17741474.73 20515219.44 15661446.48 14137364.17 17357679.9 13657611.16 16874536.58 13166492.42 11204826.56 13300448.94 20979022.45 18453664.33 11142234.42 15209513.31 16715811.48 15892451.97 19976473.9 15686082.81 19232436.52 16231640.54 16596574.76 16818783.16 12708016.18 11662514.82 15544517.69 14787727.3 12597555.5 20679268.93 15802474.72 16544205.08 16864754.65 14469218.16 14038289.98 17431890.42 12714338.33 16696798.53 15675572.74 18301390.83 14755083.34 8683311.472 20968753.37 18957687.34 13537280.78 15308168.71 16871872.53 20504356.02 16026245.51 20058088.37 19052748.28 17161272.91 15860392.71 14109677.67 13525244.37 15753158.18 23103518.56 17808258.18 19576309.08 16854825.78 12359686.83 17439003.02 16838523.29 19560192.3 18301969.42 14382308.11 11616892.49 15754438.11 17700114.79 17822800.99 15112915.49 16817031.79 12146115.03 13998342.37 18363516.87 16407290.17 17896847.37 18315298.21 14396644.84 17901999.12 16928813.72 15533043.78 15556467.04 15609739.99 20426409.8 17759256.88 13811952.07 18083424.23 16532222.68 14413287.63 17940581.77 17240045.79 13108403.47 17229593.08 13587523.78 12276997.09 12122995.16 17599711.3 16185549.15 15489425.14 13914492.12 16627787.12 18959677.17 12988044.78 16578181.14 13013258.68 12980976.53 13328629.78 18759348.57 18300738.12 17076010.12 15953064.33 11718207.83 18723877.44 17839633.24 15172018.81 15145693.03 11909491.63 14496319.94 19637047.01 20753591.1 25218617.98 22078719.42 458.6481_29.8 - - - - - 458.6481 29.8 4 458.6942_23.4 0 0 0 0 5659184.797 4972400.807 4173116.915 4664616.145 3577159.349 7403673.255 5576568.094 3787468.48 3214139.253 5668775.419 4281022.968 5868050.016 0 3930681.538 5005246.276 5341782.793 3577099.942 7051294.961 2682382.852 7206717.767 5291105.912 5643438.718 4004299.453 3555663.72 6645783.967 5628305.103 5967936.5 5497543.647 10159367.8 4033556.516 4608255.21 10499325.19 4769693.904 6423038.396 5068521.909 5539180.602 8616182.224 6412719.977 5789103.619 6552442.937 5141476.901 5114353.517 0 0 0 0 0 0 2415882.647 0 5824854.417 4953072.594 5290330.241 3976403.109 4263350.547 6847934.857 3919934.131 5473518.685 6598578.204 5628313.218 6238518.176 4931828.849 5331309.936 4870668.226 6967122.125 7784984.763 4096697.013 9850410.466 2699497.828 3705602.737 5252076.103 5113245.125 5603233.165 4911098.355 4165138.052 3656072.573 6097903.409 6560884.768 6340752.186 5470877.38 5114916.58 7645486.075 3632744.351 4913628.779 5834412.989 6978245.87 5888230.735 5328955.76 4446980.097 3334392.09 0 0 0 0 0 0 3517864.664 3200006.597 5571844.377 5987589.661 6639468.034 5939093.635 5267359.086 7346876.122 8292967.209 4325046.507 6691192.861 3348162.907 7746301.276 3336743.2 4278658.92 3406068.348 6804572.543 5890468.427 3884206.343 7400512.315 3196417.403 2682392.116 3853536.419 6266759.724 3818907.595 0 6666344.903 4542249.038 5973346.548 4549380.487 6348722.314 3929981.96 4148035.431 5511404.93 7497188.974 5729039.235 5937447.23 4787611.54 6940405.252 6307929.944 4969448.943 6168657.784 0 0 0 0 1374350.878 0 4065821.654 2622251.187 6498060.992 4992586.798 4128789.506 4065785.577 5626112.482 5315958.954 5971226.722 3385577.278 3829700.052 5818359.299 8202649.759 8306452.254 6132135.947 5591555.034 5044388.748 4199046.416 4832849.258 2865707.367 3489052.713 7280112.796 4314838.701 5087546.867 3585527.711 5622829.068 8186293.379 6331458.559 6025123.205 3137881.285 7129790.036 5405086.562 5541651.383 8224910.419 7319835.772 5717920.635 8672014.498 5867131.559 5566350.158 0 2730245.784 0 0 458.6942_23.4 - - - - - 458.6942 23.4 4 458.775_28.2 0 0 0 1658584.729 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1207440.709 0 0 0 0 0 0 0 0 0 1134797.463 0 0 712917.8791 0 0 0 0 0 0 0 0 1573241.798 0 3583515.345 2751739.223 2315247.627 892220.5721 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1811737.871 2564512.386 3149372.432 3004529.95 2309680.886 1877573.61 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 2312998.934 1382289.341 3110676.754 3230520.133 2318898.112 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 0 0 0 0 0 0 868343.9618 1184098.784 1792301.634 0 458.775_28.2 - - - - - 458.775 28.2 4 458.7975_29.2 0 0 0 0 2529547.96 953035.9587 1455056.854 1904341.384 1323097.329 1151254.193 2270093.828 1415057.573 1525089.699 1645597.165 1859219.515 1390530.691 0 0 1195657.614 2120200.019 2281803.275 1994868.263 2860171.476 2269141.832 1821223.561 1006749.484 1483215.418 1824291.61 2182818.069 1534501.641 1717294.569 1279241.942 1212133.957 1208575.855 2756350.795 1581090.134 1632618.587 932019.6445 2094481.56 1479478.661 1408218.625 1869002.601 806389.4428 1726470.167 583931.4409 718614.5072 0 0 0 0 0 0 1196789.18 1481846.448 2143589.517 0 1793210.775 1865229.172 2159397.088 1590151.283 1715698.176 1642682.564 3130001.047 828842.3189 0 599345.3434 0 0 1260532.7 1469573.897 1249641.763 895620.3128 983692.5002 0 2405305.286 1572180.259 1167118.767 823108.0669 2340291.894 1969453.672 2514100.092 2257779.296 1842259.91 1758523.089 2427438.423 1050249.655 1290621.881 679826.3224 1408121.963 2639169.704 1561708.265 0 1108564.362 875808.7237 0 0 0 0 0 0 1164709.788 2364860.093 611541.3531 1450877.023 1159488.89 1211033.865 497970.616 2801382.429 2484999.413 2114750.794 1965741.505 0 815085.1202 1440531.21 1116990.222 2259989.79 0 1265221.345 2645495.052 942282.681 1011015.188 0 1208894.328 0 0 1773575.545 2018633.602 950794.5249 1441109.915 0 1023720.809 0 0 1920780.86 1364336.288 1154416.84 0 0 2282037.724 2853634.521 1981096.567 2507880.067 0 0 0 0 0 0 0 0 2535522.614 1486998.06 0 874161.1463 1944911.246 1428410.065 1831716.168 704584.3609 0 1348126.163 935918.9524 866164.6745 783003.5174 1069967.944 760090.9602 2797523.007 0 0 0 2211537.232 0 2110936.908 1129544.211 1672788.828 898351.8009 1705581.378 1091141.722 2269680.419 1404279.663 906931.3364 1770837.054 0 889779.0928 0 2123510.498 1277391.806 1887188.63 0 0 0 0 458.7975_29.2 - - - - - 458.7975 29.2 4 458.8252_177.1 0 0 0 0 1034968.566 1085502.087 1705577.533 1788761.298 532631.7614 681919.8568 1729899.867 1749193.373 867941.6137 1608051.512 1928403.956 1994703.11 1844687.437 1940407.445 1998936.425 1970521.25 1944543.896 1834810.139 1075354.358 594098.8826 1577544.99 1541001.551 1350641.944 1795737.492 1717754.369 317301.3555 748369.5667 0 1621980.232 1793543.584 221724.0143 837384.9069 1719478.639 1470951.649 403915.4719 1178227.304 1112222.359 1769878.918 1660834.167 1895959.493 0 1266853.106 0 0 0 224083.8537 104500.0322 0 1119112.47 1376895.466 176912.9054 2279864.402 2457416.799 768554.3898 2168431.306 2066151.973 1366403.554 1812446.838 1236703.67 577983.2746 802289.0723 868675.0815 507976.3432 1260356.109 1680397.698 704083.757 425710.0803 1101182.333 486997.8985 803504.6292 1366802.462 1844690.417 1255956.585 1243731.072 1290533.28 1640783.532 536518.6801 1190800.352 1448331.244 1654043.21 1864453.305 1141086.649 1005283.617 648788.0234 895765.8981 1741271.235 1561936.432 1589189.617 1081089.712 941676.7101 117796.0265 0 0 0 0 0 0 526937.3454 1294087.789 1467531.772 1934811.322 128756.5032 1056120.553 513237.0617 1310686.504 1694151.521 0 0 1809742.227 0 1110554.087 0 1691157.052 1623979.599 1532103.922 1582048.26 607126.0187 558705.2435 1671310.61 1114513.947 0 0 736027.5921 1500499.513 0 0 1530858.191 1904707.157 1397154.986 1752034.888 1649760.566 1636476.278 1612687.528 1327052.021 1752959.657 1451851.307 1360174.225 1228079.086 0 0 0 415036.8543 274467.2043 0 1076270.033 768709.2691 0 715503.1408 207745.2864 1290984.544 2455799.535 1899392.539 653151.3244 0 0 1302655.264 1429078.244 2137881.536 1794167.289 1763429.713 1546875.795 1796948.297 2176289.349 750169.4671 981801.8401 1382635.485 0 917402.2111 490985.2554 1080101.376 763043.8052 1488670.95 1202705.095 1013732.464 1943050.515 1039718.994 1158828.142 1169598.036 941899.698 723482.2101 1190018.775 1255107.804 897909.4815 257259.0091 335788.3186 0 0 458.8252_177.1 - - - - - 458.8252 177.1 4 458.8277_24.9 2223202.89 5890140.713 3683837.961 541570.7733 3796830.152 4132322.563 1154205.146 7516096.725 3267193.921 3895019.659 8482549.176 6498800.373 2952807.738 4011324.266 6985606.418 12338329.03 13041614.37 7053264.118 8213128.369 6345423.913 10583172.18 4726951.157 3792914.137 3650220.145 4038682.95 3660899.818 1982128.078 8149335.75 5327684.683 2465573.724 2449137.27 2471243.854 7316093.013 6306210.97 3410128.296 2989090.736 6738730.102 3257187.26 1995883.665 1673507.993 2908406.984 5707613.253 9908745.897 5565745.385 4345064.735 3689967.274 1134651.161 1869706.254 2749922.22 9528710.64 4168305.993 2644812.239 2970243.933 2872744.356 5255364.745 13020666.62 7679928.095 4597231.471 2975387.321 5769957.479 5944021.428 3564206.873 6090570.614 5006255.588 3299499.367 3623242.614 4336116.861 6674649.653 3066492.564 2612278.304 2683951.565 3424985.834 3562724.536 3116562.277 4973659.819 8969250.941 5124962.434 3700391.236 3669091.758 3213663.925 3447231.07 3416459.506 5764958.093 3926169.374 6516710.594 4240264.509 3815504.087 3581802.559 2996024.63 5811938.914 6059304.662 12448389.12 5320238.599 5137746.705 1220795.887 4045820.201 6708757.164 2865715.663 3027594.535 3370565.418 3465015.783 2488320.546 5646411.741 4515324.453 5141565.692 2729278.533 3191474.958 3216018.769 3622852.905 4102360.717 9899796.592 8468235.037 3365921.164 9184652.996 2865117.924 5910245.007 6137467.184 4769120.846 2839648.65 4140307.32 3161530.057 2960714.264 3858095.844 5666008.459 15919541.96 11086372.44 2441609.848 4766930.815 7905979.352 13590110.42 4727803.295 5093076.073 5785577.608 2136413.234 4747166 3542007.577 4186119.557 2781926.644 4216245.527 3504413.318 4114032.237 4293056.781 0 3091393.064 2942227.783 2980667.684 1215227.6 3878159.047 2507746.573 2009901.306 5683923.119 2908149.95 741278.0817 2237973.548 4370714.63 3495131.878 2468206.327 7412141.901 12491993.45 5055409.75 4178979.929 6872461.434 4962665.019 5600403.363 4536596.609 4957697.263 8547177.969 2255747.889 1954557.098 5152119.936 14694204.8 4250942.005 3787711.564 10755103.24 7897316.057 3484227.935 8800519.757 4997572.315 3477615.785 7946383.274 3316526.927 5379986.496 4440307.664 5010216.614 4051547.343 3982876.524 3763837.689 1819545.694 3546257.322 2785274.463 5478494.896 458.8277_24.9 - - - - - 458.8277 24.9 4 458.8655_27.8 14150070.18 20077998.26 22357266.55 22904619.41 8860109.421 9375569.286 8932015.825 6372512.056 7389570.831 6585703.318 5891524.526 5587456.097 3572151.179 4795248.994 6532881.964 3560256.446 3754834.896 6939692.823 5205648.722 6289429.699 5948160.086 6426769.892 8712455.093 8559292.034 6998647.168 7691344.195 7068752.309 5093724.954 6072458.373 5983347.967 5540162.162 6613938.438 4099814.493 6186615.391 6818722.129 5195813.295 3386789.646 7884158.4 8031072.384 7761581.951 7638125.356 5566176.252 5472735.914 6051010.334 7943143.293 8592745.498 22413080.55 23120997.74 16074902.25 21062703.08 22701408.72 23255460.38 9055445.867 9136314.129 7182312.819 6649359.902 8053062.464 7942377.176 6542883.486 5512738.582 8349647.642 8203615.874 8499343.832 8422627.165 7368437.954 8065288.465 6347740.81 7581460.291 6246203.061 6527601.87 6163041.157 6044489.333 8941606.499 8764502.765 5555233.709 5069418.871 6010468.261 5959686.998 5365711.873 6365720.223 5156176.014 5731459.951 3961933.049 5257245.574 5885740.529 4030314.025 6045031.531 5908389.923 6591181.9 4578322.992 6591198.633 4897548.554 6506499.911 6763807.111 22864965.55 22746237.39 19379990.6 18736224.81 24005786.96 23877730.09 9329332.341 9205506.658 6396764.471 7005696.568 5570435.086 7782654.413 6876190.041 6337561.588 4390456.204 6337312.506 5721021.949 6334765.987 6093325.962 4931078.907 7126768.912 6475421.299 6906375.606 6602203.941 7065369.12 6897934.7 9967104.069 10402956.76 5958807.076 6180836.378 3767869.143 4662908.757 7778520.882 6596477.635 4187562.612 5549356.671 5654969.654 5664119.065 5629211.842 5983866.948 4103414.472 7365738.615 6477515.438 6178311.629 6275831.715 6696299.32 8005569.585 7720670.336 23312213.36 22751199.94 18005571.1 19270698.7 20920702.84 21074109.46 9726637.515 9483113.72 6138218.387 6858931.83 10030860.41 8409650.328 6614923.665 5896689.812 6489440.369 5733171.815 6549200.601 6070361.473 5535894.202 5023153.47 4954707.456 5838517.967 6531306.401 5994033.941 6259873.373 9484682.639 9729081.188 4573772.018 4361638.349 6283910.66 8723937.933 5594659.511 5327539.835 3065396.203 5558798.269 7973565.076 2188731.087 5180334.7 6077021.825 5411182.61 6311752.759 7999556.294 5984329.067 7423123.97 7532529.372 24073548.61 23091599.44 19177827.03 9383139.957 458.8655_27.8 C11744 Salvarsan;Arsphenamine M+Na-2H Unique NA 458.8655 27.8 4 458.904_27.3 0 0 0 0 3114585.578 3359054.197 1206111.867 3186302.756 1255773.077 1448817.91 1170898.827 2907022.305 1884392.966 2878400.922 1709014.718 2122286.257 2805075.848 1398251.357 2840583.234 2079871.583 2433771.413 3481096.796 1711387.854 3091434.158 3107759.786 3325120.884 1386719.675 2787749.386 2742678.456 2736169.607 1271262.173 2716944.257 2281270.649 1838099.749 896788.3085 2377779.361 1488492.645 2386857.286 1466555.056 3064873.634 2276576.568 4053580.739 2637874.117 4059651.35 2744390.881 3489590.402 250715.123 0 0 0 0 0 1704328.768 2111469.074 3172849.854 1959830.321 2613864.315 1941732.49 3035280.411 3131714.419 2175745.659 2223073.121 2960880.749 1748411.732 1503628.41 1800322.788 3366906.356 1778055.239 1396687.512 2573982.953 2897488.088 5907436.572 1784600.41 1918937.198 1452500.771 1706571.829 1383470.852 1688828.358 1902544.968 1654516.54 2211908.526 2134495.444 2014087.678 1987874.504 1431552.276 3553119.28 1686637.221 1686832.468 2814808.808 3769010.022 1873605.626 4043694.042 1571959.023 2029411.061 0 0 0 0 0 2846208.372 1925681.163 1975485.051 4104574.769 2125186.638 2553969.178 2153065.849 2599228.779 1494651.894 1064798.427 2190163.202 1974035.432 3952811.86 2005659.67 3967048.547 1854255.407 1337073.687 1698973.683 1769167.084 1806226.139 3399656.331 2211462.933 1767129.027 2032399.229 1902155.82 1989137.417 1060938.146 1763837.856 1553802.422 1626216.783 0 1830081.136 953911.9016 1353377.424 1952549.936 3127508.493 1866149.439 4050744.879 2097626.344 2351977.159 4877665.733 2918264.086 1744004.209 0 2413900.396 0 0 0 0 2255100.965 1826606.997 2359903.877 1732345.173 1456327.5 2519272.506 2203406.946 1276234.736 2022593.771 2024953.052 1438143.397 2077140.461 3649170.316 2462430.534 3286745.287 2042958.566 2101551.837 2573334.886 1453794.387 2216461.258 2187354.671 1214932.79 3843049.478 2423841.853 1717930.038 5322963.608 3317141.349 3689027.284 3169752.469 1949598.338 1410408.228 1521376.794 3090380.145 2228809.428 2176287.327 2464013.622 1963853.478 2930916.817 2765457.127 162945.0773 0 0 1764326.485 458.904_27.3 - - - - - 458.904 27.3 4 458.9923_20.5 0 0 40574.49067 30670.8391 0 0 70207.59439 67575.97955 0 217640.3486 1142897.327 115045.9803 14286.46088 440613.7318 38601.77628 0 33806.28197 46069.38473 24029.794 66508.309 23051.30584 23086.34927 57081.83566 166838.284 0 0 42166.76349 53562.38393 119350.8665 36606.81875 75241.04829 59240.04942 0 1603537.154 570811.8323 27114.87505 0 62166.70058 29211.18574 7368.006096 54638.86779 42094.36838 0 80859.11896 0 0 0 0 0 0 0 0 32236.39279 84114.48008 110932.6437 77064.9066 378596.4559 80816.17883 0 55088.70846 63591.07175 45262.66109 76496.24087 71901.87816 93838.04352 274468.3767 114156.2838 708274.4567 87597.73281 71932.90357 94368.47793 89549.73146 102379.4388 111688.6629 84949.16367 133896.6508 146152.4882 64188.56109 78368.97461 57416.21465 85545.25186 113876.855 67531.4989 620711.9444 102469.9129 59796.96444 0 115741.1818 264409.3386 118494.0364 243288.4409 107618.1292 53345.28062 123332.5991 0 0 2021566.621 0 1864937.221 0 77046.53929 67809.61344 0 37217.44014 0 81459.76524 74916.75343 78114.37739 46912.97258 12634.44373 289259.0412 0 118487.2409 0 837552.4238 74844.72275 49700.79578 28188.02326 0 91937.70577 79731.02875 56636.10556 69772.11308 66811.44988 257801.4899 0 647619.6193 0 926478.6827 0 281654.9231 85723.54434 0 67244.47548 0 0 217704.1269 86724.23235 260520.6483 0 0 19401.45751 589148.8774 268820.6703 0 0 127201.2666 0 89751.86082 98748.29772 119063.888 96195.84315 103879.0339 104935.7309 377961.7872 0 83482.02687 0 72912.84308 0 0 0 58872.74415 0 114493.9686 295059.6519 0 77078.13802 98918.51055 0 100664.299 0 102974.3478 91820.24189 87694.30252 1768521.792 106099.6719 0 0 67770.79213 178917.8037 88724.18854 71385.60106 0 249187.0476 87439.47522 63160.04135 0 0 0 0 458.9923_20.5 C11123 Pyrazolate;4-(24-Dichlorobenzoyl)-13-dimethyl-5-pyrazolyl p-toluenesulfonate M+Na-2H Unique NA 458.9923 20.5 4 459.006_42.3 0 0 0 0 0 0 0 0 419542.0161 193330.0512 0 0 0 0 0 901392.3715 0 0 0 0 161952.0859 204251.959 180810.1743 0 0 0 314895.2876 0 0 0 215691.9572 0 439267.166 0 188104.5301 168204.588 727509.3671 416748.7136 230572.2958 0 642807.1988 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189823.1303 0 0 114311.5047 243418.7452 239008.141 0 0 279776.9061 0 489558.1609 110386.249 0 80994.608 0 0 0 0 566824.6245 508971.0881 0 0 268690.9911 0 0 0 0 0 0 516487.9224 0 475131.6835 315670.447 0 0 0 0 0 0 0 0 0 0 0 0 419956.6452 0 626304.0838 177921.988 517496.3779 0 0 168482.11 0 0 0 0 159511.535 421352.9319 0 0 618006.333 0 0 0 762624.1174 66251.42385 0 713115.431 77824.74824 234907.9752 896376.2673 0 632008.4935 598281.7766 484917.4608 131212.7929 0 494236.2774 0 219763.2725 0 157137.0727 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206929.7266 0 256908.7329 258037.1174 423886.7065 0 179179.7217 0 161658.3394 0 0 710256.044 0 0 377339.2726 0 384918.3789 501529.9475 0 0 0 0 910253.8281 581963.6811 263551.4349 282807.5149 262582.5563 258280.6742 0 0 0 0 0 0 0 0 459.006_42.3 - - - - - 459.006 42.3 4 459.0199_185.5 0 38480.53179 0 0 0 0 249591.1057 275016.22 285258.7044 250273.1659 353924.8333 200752.7335 431825.2019 228384.9095 205174.6482 310437.8643 230289.1608 204575.7661 328964.4633 216456.5425 339797.4066 202682.6753 244578.1003 256900.247 44109.47606 20616.93576 230992.9105 603771.1185 188249.4903 233000.3448 376052.3056 334993.9257 260680.7429 282930.9819 341805.4726 245647.2018 243786.9611 506947.6336 315879.1841 241909.0319 124710.9209 223973.7343 83786.46826 127112.1349 0 0 30404.9941 0 0 135823.5432 0 0 0 0 414420.7583 396605.2745 192201.3521 164190.7611 133863.5372 204022.9087 196990.3418 0 152039.9735 213687.6416 156597.2999 295387.642 250844.3666 466794.9257 226039.5726 159543.557 376774.5124 119946.4371 0 0 121992.9564 338042.5251 195376.8695 503480.3938 306612.7377 342061.0661 358941.2454 353358.2562 153438.3642 197468.0872 52181.56039 351854.3674 190976.7088 237046.4626 140434.2194 220391.6985 84043.91409 152057.7568 0 0 0 0 113487.2609 163770.3137 0 0 0 0 0 233595.4617 379186.7817 439277.3245 255511.167 220834.644 61206.53281 297718.0703 139140.9676 235852.6831 219407.522 210769.6214 241795.3294 406768.2532 129848.1808 55485.33644 237271.6934 228193.5967 0 0 386849.1127 261746.9168 190539.5317 188343.9594 362927.1086 0 279380.7153 156726.6366 207616.5957 406825.576 239248.2492 159584.666 0 247785.5645 254054.302 82980.82374 289473.5881 235262.6906 0 0 0 0 67695.09791 214801.8995 0 0 0 0 331364.9472 68924.23296 291393.1318 250261.2307 0 216996.0832 137354.3243 238500.7053 427903.4177 225427.2872 319163.1526 178714.1885 89492.36648 296267.9869 141282.3997 439571.6352 121131.2109 0 0 0 0 275904.1158 205251.1504 0 290350.9258 226073.4425 121484.2263 212052.621 347388.7878 214597.9489 223069.0698 176244.3285 175274.16 243340.3212 475055.2907 0 0 127333.6157 0 225467.2041 199675.878 459.0199_185.5 C07034 Guanabenz 2M-H Unique InChIKey=WDZVGELJXXEGPV-YIXHJXPBSA-N 459.0199 185.5 4 459.1079_22.3 0 1945888.224 1964825.787 2105809.272 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 1910253.98 2122684.281 2981220.106 552585.2516 1369059.545 1506728.511 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1445821.552 1354546.52 1202427.959 648088.48 1327574.29 1596973.287 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 700102.1114 837900.5829 1012848.062 650695.7083 1408778.555 1462921.022 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 0 0 0 0 0 0 0 0 0 0 0 0 0 805986.7341 1508335.204 1005832.48 0 459.1079_22.3 C07602;C07604;C09309;C16816 Ginkgolide B;Ginkgolide J;BN 52024;Rutarin;Ginkgolide M M+Cl;M+Cl;M+Cl;M+Cl Multiple InChIKey=SQOJOAFXDQDRGF-UHFFFAOYSA-N;InChIKey=LMEHVEUFNRJAAV-UHFFFAOYNA-N;InChIKey=JWWFVRMFYKPZNE-UHFFFAOYNA-N;InChIKey=KDKROYXEHCYLJQ-UHFFFAOYNA-N 459.1079 22.3 4;4;4;4 459.1912_253.2 0 0 0 0 0 0 0 50163.049 62957.12205 652192.6485 640069.1575 585746.8661 368351.2777 323136.2426 210174.4827 291249.7681 293283.4055 361618.1589 0 383680.5071 0 436499.1649 656691.285 0 1131756.026 836493.9234 0 0 275335.0158 408399.468 0 0 0 0 0 628009.362 0 0 0 0 337677.9172 623429.227 612488.2551 464032.1968 1114461.47 975545.8758 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 582900.0467 694401.888 0 0 0 0 0 0 0 0 0 474331.223 478725.8934 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 808511.1644 674035.4059 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 673277.3565 0 0 220282.3488 0 0 286615.0488 0 507369.2957 0 0 0 0 0 0 0 415712.5334 95198.90542 0 0 0 0 71746.16932 0 0 0 363536.2772 0 874525.4709 731620.4709 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 342429.5688 0 0 0 0 0 0 0 0 0 0 313179.8352 403024.9995 0 0 0 0 459.1912_253.2 C14002 Lincomycin hydrochloride;Lincomycin hydrochloride monohydrate M-H Unique NA 459.1912 253.2 3 459.1923_185.8 66199.62332 0 0 0 9470.292762 0 51986.58748 92035.36359 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18605.63547 16349.95557 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15797.83421 11488.12339 0 73203.97599 0 0 0 0 14555.992 11819.1998 0 61267.68349 0 0 0 0 0 0 0 0 0 0 0 103765.3057 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 39335.58271 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28848.25132 0 0 0 0 23864.0633 0 0 0 0 0 11473.7501 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 459.1923_185.8 C14002 Lincomycin hydrochloride;Lincomycin hydrochloride monohydrate M-H Unique NA 459.1923 185.8 3 459.1999_185.8 27093049.05 28575054.06 16015682.76 16521598.72 14275393.18 13987126.57 40635004.82 54419794.38 58088122.53 50620898.58 69983948.73 41773063.91 72326716.67 51377844.21 37536506.02 64025834.16 36824867.85 40953003.98 64491908.07 42653645.06 69657976.84 37297031.93 51166676.6 53105756.05 12975359.16 13866612.28 49691516.53 112786245.5 41192056.88 48878762.75 73544773.44 65715792.66 52557640.38 68436044.86 69132383.52 52274353.9 47352569.08 84280498.19 60070138.12 50708840.42 31143511.67 46852900.07 24466037.73 34698031.25 13870185.52 13924527.17 18040006.06 18015626.03 31130171.31 61683787.8 16910978.49 17156704.73 11312414.24 11516965.2 84105927.81 75947691.28 46836142.29 35526015.71 35738360.63 47185489.86 43980320.38 29900873.32 38567444.16 47778225.89 44506810.22 56867123.15 46358022.82 93928865.71 49931981.52 44572208.02 70038038.25 39417696.97 9587708.094 9560273.318 35491001.24 62823109.6 34352113.03 83570320.82 56179497.43 55114669.98 66467901.22 60888030.94 39162202.97 48158377.09 29726153.52 66796473.42 33279254.9 56373784.33 46262746.26 42571321.79 31518157.54 45950665.77 8546855.907 8206589.318 17000335.07 16578944.49 59120276.45 67589609.79 28917261.66 29797681.7 3458856.671 3896103.936 55688605.06 58670811.73 73884742.43 72311308.28 49593545.25 45681838.46 26849585.63 58354205.51 42720712.89 29765322.3 35941837.58 30186778.87 54515369.89 73741817.8 35775585.8 33291869.45 55860474.13 37808675.57 3289901.831 4146738.751 73093195.41 60026443.45 50022868.37 44827629.41 73699847.58 46734218.22 59341840.34 47962043.04 37561629.55 80461640.12 42917992 35856005.7 40871129.9 47256988.62 56543213.52 38988522.02 61737887.23 42357613.4 1223899.147 1641589.888 28657621.8 28465091.31 69874245.17 63772974.15 40815050.39 40223929.65 10865390.9 11297810.3 65290430.23 33005158.48 45947728.1 42393835.4 23807953.73 41875435.91 37343786.98 39815449.58 75529978.65 39507696.71 69258362.4 36726490.58 29722735.06 66588506.74 30423736.15 81043499.14 34517463.48 10808730.01 9850419.496 28393065.63 54138563.03 57444156.18 34987188.09 28353528.62 58363470.5 52132976.35 34499265.89 36516842.35 62458683.82 61946296.19 55908472.5 40836222.77 42646697.09 56678846.85 89913159.87 7486147.771 8143903.693 45934138.53 44875594.63 71804673.38 70546155.97 459.1999_185.8 C10672;C10704;C15429;C20206 Aspidin;alpha-Kosin;1721-Dihydroxypregn-4-ene-31120-trione 21-(hydrogensuccinate);21-(3-Carboxy-1-oxopropoxy)-17-hydroxypregn-4-ene-31120-trione;Cortisone 21-succinate;Albaspidin BB M-H;M-H;M-H;M-H Multiple NA;NA;NA;NA 459.1999 185.8 2;2;2;2 459.24_172.5 459829.7183 1283855.907 819611.5598 817886.5534 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 836557.7854 824394.4704 1329033.74 1043555.383 1007722.526 945489.0794 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 0 0 0 0 0 0 0 0 0 751721.4944 824509.6888 952098.1839 970703.4027 720179.8894 671561.686 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 543395.0904 529181.4152 972655.4235 1099979.58 772723.3967 820800.1056 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 783081.5175 670151.557 1080574.864 167096.4442 459.24_172.5 C07966 Cerivastatin M_[-0] Unique NA 459.24 172.5 2 459.255_182.8 2466744.986 4282539.47 2910267.004 2891134.571 0 747703.2638 0 806710.6798 0 0 0 0 0 0 788387.1288 0 0 916316.7449 876476.826 949966.0136 0 0 0 1135333.236 0 678727.5388 1114295.643 0 0 1491146.458 0 971428.3104 0 0 925807.6987 1792592.767 1142066.891 1292804.683 1006759.136 1189829.702 1382218.303 1235966.119 1550650.673 1123697.352 641925.5423 1101293.563 3182151.383 3004126.361 4659741.911 3991828.791 3752012.698 3695258.37 408895.4762 0 1026003.448 1267810.735 763430.5618 1122844.725 1351896.054 973413.8236 610954.1372 896703.5083 182798.5127 1678475.504 1627149.036 1379189.522 1210153.804 1359821.878 1466164.152 1382720.812 2495757.803 1188534.137 1177020.738 1139316.736 2073986.887 1656952.909 1847544.259 1947090.901 1486642.614 2142801.764 1494557.63 1099983.519 2116424.36 1348197.948 1124687.456 406347.3435 1516826.209 436979.9972 1420073.439 1448866.216 1269197.474 1372183.228 0 1846219.719 3837951.76 3842496.185 3651608.317 3374490.371 2843878.509 2811536.313 297165.7871 340542.7658 1725506.073 1405639.897 1470622.174 1290558.979 1925437.521 2054629.595 1423361.46 1855117.204 1881304.817 1462735.826 1016719.296 1905999.799 1743998.278 0 2020885.188 2190171.323 1941628.356 1882903.476 1466800.632 1422251.166 2085928.969 0 2045061.283 0 1948845.039 1405298.41 2269800.165 1764444.399 0 2017070.301 0 1674310.447 1309380.279 2173589.429 2712072.952 2103914.221 2294270.931 2587920.117 2064294.066 1982485.256 2516752.965 2544867.414 3651469.079 3193718.286 2344531.271 2360236.877 456784.3727 721351.205 1087693.44 1257540.673 2044046.691 1863799.109 1732767.728 1638079.403 3214369.14 2936613.318 1583367.89 1417629.554 1695740.744 1588997.754 1532496.685 0 1427306.108 1485952.787 1665125.33 1450665.868 1409648.73 2309278.033 2113602.713 2445798.368 1918338.781 0 2322208.058 0 2440182.595 2804650.557 1797917.053 0 2409357.363 0 2495031.066 0 2254272.671 2325554.152 2429679.656 3386562.006 2249082.033 2872310.139 1617733.396 459.255_182.8 C08719 Sophoranone M-H Unique NA 459.255 182.8 2 459.2704_114 2440411.484 2197926.225 1755129.318 2091317.506 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 2018186.629 1704476.198 2175759.504 1703039.53 2002984.163 2126785.441 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 1453975.099 1420586.973 1868860.325 2135579.006 1707858.809 1561204.942 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 0 1322214.938 1865543.468 1641692.153 1663484.698 1405890.886 1603797.927 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1716717.356 1529335.968 2045051.011 2828172.235 459.2704_114 - - - - - 459.2704 114 4 459.3275_298.3 246243.1404 34923.50855 255646.4163 191206.5132 585315.682 736424.2536 314494.5935 72873.32442 197035.4589 438325.3603 138910.4524 310133.7791 159125.1111 283116.2171 238397.6213 153230.3852 102823.4489 369033.7582 155816.3683 252338.4958 1138278.627 156700.2894 179003.0575 317202.27 121638.6343 448308.324 834783.2925 231936.7748 440996.4465 152943.0081 339108.3013 719133.1126 551000.6319 1134848.191 770465.0827 156428.5351 318608.7323 720126.3932 235592.0968 244106.107 499822.8341 246229.5733 328364.7544 238851.9156 147769.3974 196343.1225 219569.6909 329282.5934 225169.6394 423123.3683 642135.8915 127450.9758 301666.2163 354637.3013 626616.441 187471.6322 111178.8384 274294.4296 165303.4475 233019.7813 490731.3006 814106.6422 188836.0013 143275.9364 491028.5358 235697.877 169668.3032 222086.6235 248503.4841 178102.7656 176169.0819 106618.3634 135003.3315 791137.776 110752.8454 341376.2424 156613.1245 656632.8926 1073165.319 534936.5954 125588.7873 667324.0917 935062.1685 556223.3354 171214.3897 371794.8553 192104.5955 936754.5555 268121.6689 306578.5409 203508.7618 174456.1731 117255.279 569326.8397 101009.6213 152561.0607 687011.1239 243657.2563 1374967.544 493113.9236 316299.0331 242577.5519 201057.6669 156950.7032 174755.4308 170041.3426 200324.0943 271771.4194 166683.5673 605199.1997 172486.2696 704706.1492 327454.6284 0 1118246.429 248535.2306 137990.673 977961.537 221734.0464 191138.1022 114811.7228 475111.6957 167630.8398 595653.0362 134064.9661 183820.4658 182569.8554 406577.8715 216539.0996 1333432.134 137874.0357 291897.012 194809.7451 184842.1215 191388.1162 250907.6643 450606.537 460417.8343 990574.0178 273134.617 211215.6359 167095.4425 381483.5868 0 167266.7535 484625.265 173087.6494 90561.49976 530940.7062 687638.9764 94945.64957 144278.8778 1126808.951 132381.2848 371638.3718 0 178185.184 537453.5128 78708.80122 99920.18045 282935.7593 41573.92272 207530.1347 472293.8742 313986.3365 131002.1473 57281.52683 765051.3491 592170.25 180677.3768 194618.4002 116492.4601 81163.39951 625673.418 325342.458 253511.6044 384350.636 1163472.985 1826059.583 210828.6038 125549.6541 283891.6839 584488.7261 294790.1004 1682058.978 411839.9469 522313.66 0 546742.2967 717711.5467 250006.1826 459.3275_298.3 - - - - - 459.3275 298.3 4 459.3287_230.1 1740493.119 518363.5042 294747.1622 185803.9182 351451.7103 359471.6834 1282964.731 1256688.792 1209875.64 1178384.464 1107031.546 1124703.832 1295450.077 1040408.025 1340112.435 1109124.787 1124712.944 1155879.427 1236119.925 1386837.34 1071715.272 1064736.284 1269435.762 1295413.866 350967.7877 387406.5802 1214636.45 1189541.061 1055908.414 1088067.682 1256340.837 1343009.256 1320636.111 1301320.215 1314707.221 846987.2029 1373703.566 1376835.154 1470223.334 1320275.447 938960.7842 970457.4757 860342.7938 725446.1456 324348.2106 312482.516 139662.6943 290465.7186 197591.6768 382999.7558 0 0 341390.4516 322910.5621 1498481.571 1419162.077 1249536.911 1186708.502 1380368.589 1107572 1224026.228 940292.1661 1148259.249 960093.6688 841407.5934 1018534.983 1209570.284 1603757.173 1041741.473 1135863.509 1138249.506 969900.5596 246595.078 256594.4184 1201759.763 1390212.835 1054672.95 1398226.682 999626.2197 897389.6195 1148510.332 1188628.743 873499.3905 1314944.239 1001941.289 1293846.656 1060427.997 1213359.697 1158990.087 981227.1875 1373216.273 1405268.824 208419.1312 229311.9697 85682.63019 0 537997.3339 316046.6579 0 0 284543.0694 287452.6065 1168193.773 1437341.897 1401725.785 1285178.096 1135683.953 1441610.745 1173460.318 1223364.471 993081.1498 824583.1527 852339.4264 893218.0401 1028236.371 1163308.159 1121032.949 907609.8492 1024673.233 1215380.651 304043.7507 298530.1399 1263244.939 1324244.594 1191150.231 1088743.242 1147243.489 1073025.363 1330104.097 1163424.055 1163699.87 1172721.367 1529138.981 1203701.176 1223775.948 1130598.44 1188631.508 1258589.32 1255889.564 1336137.893 232558.1729 223239.2991 225528.9255 0 267540.4483 315161.6008 0 0 643507.5953 480691.778 1041536.298 1089600.396 933498.1089 1203137.992 1106055.193 983517.5284 1008811.499 1138756.431 995474.6474 1147249.577 921462.5617 885933.5291 1019981.642 1329950.504 1020840.987 1081306.518 1071614.732 494572.5784 482607.381 961968.9305 905246.0788 836766.723 985516.6087 976887.4754 1186169.203 1207652.164 939341.5227 1162239.145 1343967.965 1043442.813 1090660.356 1073673.054 1014871.348 1250278.116 1057240.473 416212.939 475169.1462 2058234.409 0 476666.016 707156.0368 459.3287_230.1 - - - - - 459.3287 230.1 4 459.3794_185.6 0 91471.93231 0 1124108.914 0 0 240753.8136 259851.6912 270567.1642 265038.2092 351180.9117 209183.6957 379633.3538 214579.0965 203318.8373 283509.4387 220801.3807 223863.5209 323906.2453 203707.7781 325737.7645 184906.6023 206463.6082 260388.2143 27007.97188 67224.33616 230155.3687 576640.5206 203918.5825 224895.8283 377475.7316 314014.5813 300704.5041 360788.5567 337214.9773 237479.5239 226618.1981 461658.9334 338693.1061 229870.7732 126616.2125 239003.7721 108483.0003 138625.6247 0 28893.87361 0 0 75359.52126 266501.7061 0 0 0 0 486032.1348 391865.9639 169921.8552 0 151852.0812 162122.2457 77612.19916 0 0 236827.6608 206694.7529 333224.2476 287170.1797 556850.7351 248970.4899 225259.9018 448081.0102 166292.0315 0 0 169336.2525 342997.6329 189833.0476 537645.9171 242711.4227 300966.9502 382977.653 350628.0215 108237.3222 177781.8505 93514.75185 330039.2432 130820.9412 311717.0421 130721.5853 163678.2355 66440.45929 216320.6843 0 0 0 0 105352.4919 111400.3034 0 0 0 0 458202.9037 292879.1428 391430.7401 469958.7702 260412.1026 344815.2568 0 262728.6146 214246.9561 152923.3499 138349.2044 194326.6811 276400.3577 480241.75 103706.5445 0 178067.8782 179987.6443 0 0 463054.1813 220502.403 232573.7646 122492.3336 518661.7076 297431.3483 445712.3225 255612.255 162233.0488 492552.5422 0 210083.285 239711.3013 210844.7951 235788.7895 212282.6749 413585.412 234798.6535 0 0 0 0 244932.5294 0 0 0 0 0 271762.1764 103305.982 248987.4269 223083.5541 0 218907.4434 74113.903 187502.2626 435565.0114 298774.4499 468893.9853 174587.6922 0 452434.4563 214083.9025 371957.7555 99522.02913 0 0 186350.2066 281108.8507 288408.1653 131458.4728 46033.18444 254107.676 220992.9091 0 176305.7873 358909.9994 287925.3672 255927.1402 93257.12322 251630.0525 415764.002 481392.7205 0 0 0 0 281913.1441 0 459.3794_185.6 C20411;C20433;C20434 3-Methyl-12-didehydro-23-dihydrosqualene;3-Methyl-12-didehydro-23-dihydrobotryococcene;Showacene;20-Methyl-2122-didehydro-2021-dihydrobotryococcene;Isoshowacene M+Cl;M+Cl;M+Cl Multiple NA;NA;NA 459.3794 185.6 4;4;4 459.8477_150.7 0 0 0 0 0 0 81249.0248 253717.3954 408882.3127 174886.3781 71411.18889 198586.0888 82434.19048 182602.9939 294773.4012 64357.32569 171163.4343 155074.4842 212178.6079 221959.4844 283816.2803 158606.3054 152145.3682 132819.5158 162781.4925 243900.1472 50966.90933 0 92634.02691 70765.42114 274265.2998 113184.6763 278372.8905 79658.28129 0 78993.12678 307386.8032 110908.7053 0 0 0 0 0 0 156224.3077 0 0 0 0 0 0 0 0 399154.9682 68231.97746 63127.69873 245990.1945 150306.4844 127482.8775 183013.8845 252481.4335 0 81696.08494 0 0 0 0 0 0 0 0 0 0 66431.24619 0 0 0 0 0 0 0 0 0 0 0 0 112715.8512 84340.35731 0 0 0 0 0 423593.937 0 0 0 0 0 0 193298.9384 0 0 0 0 0 0 0 0 248249.5343 70720.06755 0 0 0 0 365506.5594 0 0 0 253750.0534 0 0 0 0 0 0 0 93926.3834 0 0 0 0 0 0 0 0 0 0 0 314500.3107 0 260526.5521 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312114.4863 0 0 0 0 0 0 0 0 0 0 0 0 129744.7884 0 0 0 0 0 0 0 0 0 0 0 0 0 0 459.8477_150.7 - - - - - 459.8477 150.7 4 459.8681_26.5 0 1866256.05 0 1139626.139 1502295.34 0 0 0 0 0 0 0 0 0 0 0 0 1030963.626 0 0 0 0 1278402.14 1425542.626 0 1532906.938 725525.4987 0 519391.7726 1882714.865 0 2111096.386 0 0 0 0 0 1428197.622 1536807.278 0 1795418.38 0 0 0 0 0 1086885.162 0 0 842890.2083 1219594.048 1677116.801 1881888.236 2949465.521 1449728.008 0 0 1190204.221 0 0 0 0 881810.6045 0 0 0 0 0 0 743149.5093 0 0 1158031.883 2158437.524 0 0 0 0 0 1943993.421 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1001880.187 1176962.721 1318670.482 1127760.719 1053205.863 971615.6186 1583021.886 2912084.385 0 1672325.888 0 0 0 1644984.654 0 0 0 0 0 0 1209410.603 0 0 0 0 0 0 1473579.476 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 898992.9931 966762.9065 883460.3384 1207573.256 936976.6753 867693.2332 1510482.846 2632802.853 0 0 1224480.658 692865.8941 0 0 0 0 0 0 0 0 0 508743.8766 2913875.728 0 2113403.548 0 2228849.319 0 340347.6452 0 0 1584663.991 752231.7545 0 0 1628425.272 0 0 0 0 2048385.015 1250783.969 0 0 1426857.503 1612362.435 1325362.283 0 0 459.8681_26.5 - - - - - 459.8681 26.5 4 459.9094_32.7 5180274.578 34638008.19 29513173.21 20329825.58 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 28911081.16 19740222.83 18332937.45 20470721.96 22652864.3 21466194.85 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 51111843.5 25582550.39 19269647.48 23892056.67 19775114.28 19033553.06 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 50006266.17 22687756.05 17890535.47 21572911.77 20192147.58 19556889.67 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 45888751.08 22745059.89 21989783.93 8478494.821 459.9094_32.7 - - - - - 459.9094 32.7 4 459.9928_27.4 1887466.108 629674.0321 979594.3771 1103117.945 0 702565.4935 0 0 104256.9098 0 189443.94 0 294681.19 0 209868.9809 0 0 0 0 0 0 35586.56457 0 0 0 0 530217.6054 0 0 151646.463 0 0 0 0 0 386037.2919 0 238987.1172 0 0 0 275925.2405 82639.12279 16478.06391 0 0 1003247.562 1107653.459 360032.5112 931622.8064 882808.4556 837804.5131 0 359733.4596 153225.9552 86093.85648 357976.6519 571057.9647 550814.5323 601414.9483 1303189.809 208240.2995 1127170.199 239252.9221 213509.9061 120131.8353 301947.1423 425668.0442 1824652.516 260577.111 97070.16229 236174.2221 70596.11828 285969.3098 92452.11228 87220.88059 772504.0667 80694.97281 111849.392 678821.1741 461760.032 142005.792 305507.0253 130402.4242 538147.2821 156032.7651 249808.465 248233.4617 421223.9059 69632.25547 100515.4649 330700.2735 147552.1876 118666.7856 849196.6829 855456.416 556976.8313 1120104.746 1326657.265 1235587.281 583261.6864 35532.42333 318735.248 23791.87883 239522.3487 68064.64005 508701.1739 62888.46612 383921.7913 0 380396.0289 145649.4075 32765.88454 0 317049.703 86905.55325 52828.32509 249940.6787 54306.06897 90213.23165 323745.1811 46265.88257 24363.86726 54544.71882 1020086.892 178346.3654 155233.5342 62174.23038 1197702.795 18593.85366 24727.19774 18045.85876 297476.1305 1142616.239 152892.8804 128027.8793 74222.40611 123740.7511 1189156.388 626411.8936 0 137927.3495 1349462.251 1161388.6 1142360.451 796240.2267 1099182.248 1163165.351 0 144262.4068 0 18920.30016 128752.2034 541495.4603 983502.8487 0 37354.70782 133364.9583 0 495175.691 0 0 190809.6284 22767.27453 0 0 585133.0812 371923.7361 52780.57488 317347.2287 0 849488.1643 538189.5523 821303.0621 0 0 0 0 12569.15978 0 687426.7475 798323.4416 0 0 530731.6355 0 0 1262300.606 1105633.789 887669.4853 2087865.98 459.9928_27.4 - - - - - 459.9928 27.4 4 460.2033_185.9 7185433.003 7732884.46 4625757.884 4523992.488 3943596.748 3928325.48 10753002.64 14779884.37 15496785.64 13788962.28 18642012.02 11228787.18 19619367.27 14154578.05 10162235.25 17354934.22 9901916.979 10981122.11 17146546.26 11676333.98 18770671.72 9957071.66 13872068.16 13962966.82 3681398.753 3735054.511 13323001.25 30711268.84 11280468.31 13070588.41 20394374.54 17615801.86 13772530.64 17894752.7 18586864.48 14082340.33 12576578.02 22738187.08 16270469.9 13785462.81 8499132.669 12468430.01 6515926.702 9557481.434 3784197.58 3634105.412 4900338.274 5091705.232 8503833.923 16707848.1 4645607.419 4765556.263 2976768.273 3308263.946 23006431.61 20556581.64 12764919.21 9777077.824 9602992.394 12812256.73 11688650.94 8083033.925 10335951.67 12705889.45 12082283.81 15191328.98 12350593.58 25238234.91 13324557.72 11888140 19333599.15 10581478.19 2907925.921 2775655.061 9750121.399 16799165.72 8820424.637 22180363.9 15131061.77 14817346.61 17961642.99 16598740.29 10377863.84 12885122.17 7819632.518 18067042.6 8809334.085 15206674.19 12290574.05 11641861.71 8632012.779 12387896.62 2455524.775 2357227.16 4295139.358 4598822.334 16119417.71 18141799.92 8220243.356 8144135.284 1173516.081 1118734.041 14766659.57 15766995.75 20229892.14 19605057.22 13440924.49 12966017.67 7300607.729 15533033.08 11692899.2 8455363.528 9543140.714 8176183.792 14644347.65 20267816.95 9697258.541 9219539.895 15116287.25 10231254.99 958050.171 924310.8658 19824667.94 15728854.24 13058976.63 11647085.94 20300015.03 12420641.77 16047665.44 12151911.25 10039355.59 21478940.93 11499474.96 9659778.763 10506786.75 12622651.07 15468725.7 10860986.29 16321755.34 11600885.27 397871.4685 326648.6859 7666026.576 8076470.628 18897707.82 17104780.75 10965297.91 10792752.06 2759410.292 2843547.755 17922284.35 8909704.303 12222522.47 11283807.74 6319060.392 11268961.87 9804317.187 10629158 20372009.79 10551454.15 18512911.61 9754017.953 7867582.814 17932965.94 7723149.682 22101146.3 8924197.555 2514899.298 2512117.383 7390121.371 14486642.77 15605885.59 9217920.13 7546974.505 15295458.91 14194275.04 9266439.098 9849272.758 16856930.54 16646209.04 14993604.45 10982983.6 11538061.74 15423140.92 24601291.95 1733347.886 1752990.434 12311414.76 12015907.91 19254518.57 18862033.41 460.2033_185.9 C10672;C10704;C15429;C20206 Aspidin;alpha-Kosin;1721-Dihydroxypregn-4-ene-31120-trione 21-(hydrogensuccinate);21-(3-Carboxy-1-oxopropoxy)-17-hydroxypregn-4-ene-31120-trione;Cortisone 21-succinate;Albaspidin BB M_[-0];M_[-0];M_[-0];M_[-0] Multiple NA;NA;NA;NA 460.2033 185.9 2;2;2;2 460.2545_187.8 419745.6321 731121.99 426519.1116 456660.9796 0 418140.4285 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 66312.34157 0 0 69242.64037 0 0 0 0 0 0 0 0 0 0 0 104930.5019 0 501496.8348 502261.9058 858514.5887 784444.0839 755821.0357 761609.5799 389018.4404 0 0 0 0 0 0 0 0 170690.5042 0 149582.1393 0 0 0 139014.9268 84089.77603 0 0 178073.6225 0 178133.7981 0 0 0 0 0 120293.2111 276582.9577 0 0 150088.6567 247246.6471 0 0 0 119839.762 196431.2838 0 161606.3593 218681.0895 113961.981 707568.11 694336.7457 654150.5078 817667.254 922565.5676 711413.6207 0 0 101611.2503 0 0 0 182597.593 0 179316.6256 0 175626.2151 145669.0843 216314.7306 107496.4292 0 145855.5029 0 289961.8293 223213.3487 186497.4702 156100.3915 174379.3571 176398.3271 223897.7875 138302.499 259485.664 247187.4592 191804.6384 0 213167.5326 156717.7196 0 228026.7901 260970.6859 188090.7279 253023.1523 0 312811.3271 201236.7419 289439.8572 237995.7792 155066.3897 849676.1193 629934.9069 886455.0412 716566.5179 742401.3329 615896.5972 0 132045.0527 0 0 172343.4403 206942.2569 152008.6257 113466.3234 352128.3195 473859.1133 0 199296.705 112445.0715 114634.0469 40687.44623 0 92787.04158 0 192415.6858 117650.7786 52436.00522 214593.8836 122964.7083 374880.4794 199084.9848 359912.6933 232052.1383 353936.3786 381574.7528 384837.1789 247389.366 297218.7628 417160.8471 201269.6853 350962.8459 371753.2752 0 337675.5468 341009.0713 866887.8643 741701.1488 990979.3046 295358.0549 460.2545_187.8 C08719 Sophoranone M_[-0] Unique NA 460.2545 187.8 2 460.2621_175.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 56258.83206 0 0 82331.12835 0 0 0 0 96412.83506 0 0 0 132654.3631 0 76502.16584 152101.9262 85538.33126 0 90443.97592 49958.08019 109166.392 0 0 0 0 0 0 0 147988.5789 91060.48595 0 0 0 0 0 0 0 0 195076.9363 0 0 105907.3724 65259.55478 71891.00755 140627.3671 80790.37319 0 46516.873 0 113850.6292 131560.8894 27673.30311 48436.85125 109058.9616 88199.18175 189265.7814 272327.7346 149813.8759 0 132828.9753 240183.2321 0 0 178559.7426 0 209005.7033 162755.4916 58418.04781 113287.208 26259.05883 136090.7653 61856.52138 0 95936.52336 60747.52829 99677.66126 146210.6184 111613.5002 0 0 0 0 0 0 0 0 0 0 134901.5263 128725.3153 136100.2874 0 91694.95042 125020.1135 167483.0683 0 46897.9001 64389.83795 136551.053 97124.69709 0 173724.4556 0 48431.94679 94569.7023 143539.5608 0 0 74454.96892 65092.55993 0 207966.2411 107291.3105 0 0 0 39274.90847 0 85146.05393 130461.2332 75460.82588 64715.28155 397002.3923 73009.50063 95483.48147 101351.9646 0 0 0 0 0 0 0 0 105850.5705 150405.1128 0 128371.1105 0 107215.0605 0 0 97305.7767 53034.22064 0 0 0 0 3493.163245 0 142204.6685 0 147072.4287 0 0 0 0 0 157526.4362 0 0 0 0 0 0 76755.01939 0 42442.79105 94786.1071 0 0 0 0 0 0 0 0 460.2621_175.9 C10811 Jervine M+Cl Unique NA 460.2621 175.9 4 460.2744_130.1 151527.6095 247680.4726 221038.8735 182806.5014 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207231.6852 54870.61651 267927.877 189778.8326 311539.6102 271759.1558 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 119496.1476 125913.0987 67226.39229 139437.4539 236286.7819 162573.4659 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208717.7181 118135.1205 247342.7665 138539.6594 147373.2748 148953.1064 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136019.8464 153433.4389 182321.9853 0 460.2744_130.1 - - - - - 460.2744 130.1 4 460.2807_202 0 1394216.496 1118699.15 1236783.212 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 1402677.441 1369079.084 1437911.363 860519.1134 1178977.801 1211466.216 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 1518617.64 1501009.911 949012.4024 947506.6052 1200543.133 1125643.777 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1349656.48 1212070.097 1165088.335 1096565.696 1152342.608 1128920.68 0 0 0 0 40080.6433 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1446604.1 1412549.056 1379538.546 0 460.2807_202 - - - - - 460.2807 202 4 460.3337_229.7 0 0 0 0 74702.71805 49299.50853 276606.6244 273697.2682 259340.8003 235927.9238 237935.0761 228405.3533 268537.0641 209490.6991 273519.3869 226609.7208 228463.4893 225507.5147 257210.9775 275396.7388 202814.2075 211618.328 251842.1788 254460.8553 69157.50056 68452.92229 267884.2232 231518.0024 220759.7467 219894.1063 246666.4353 281515.6373 280296.7936 280680.1617 262444.1257 181634.2628 282418.5724 273344.9791 282992.9847 265599.7369 190178.0514 186414.2067 161513.1966 149265.8931 42176.57685 136747.6542 0 0 0 0 0 0 1272574.869 0 280531.544 331386.6119 255840.4686 401423.9437 315576.2849 268320.8329 244722.3618 135484.8314 252457.0841 0 0 116357.2612 225734.706 591385.722 171299.1015 286910.3686 302341.6548 174456.0791 523907.5517 0 177548.1873 389920.4363 182550.763 421332.4906 209681.4367 138056.7124 278794.0616 262301.9699 59490.96206 330773.5324 251757.5121 360884.3829 168176.4665 383483.102 166302.8855 141863.656 311362.3176 433169.2487 0 893579.1988 0 0 0 0 0 0 0 0 220405.6408 254976.8339 269082.6919 254808.0645 192434.8297 323902.8141 284152.8494 251145.4956 150559.595 116433.4632 70326.06289 117697.1924 140085.6824 273099.8127 216907.0777 118947.9917 210570.0578 194061.9575 277079.1645 0 228950.2738 303185.0054 283794.2143 184969.5044 205998.9922 117555.6439 278042.4432 269171.8403 211542.5236 263111.1122 238004.6177 302633.7826 239470.4619 187855.5978 194910.5683 211924.9769 295145.3197 312605.4701 0 955430.5408 0 0 0 0 0 0 0 1838757.572 240641.3696 170815.5466 193626.6201 329651.7335 169847.5394 152132.4824 143826.6656 286554.443 198715.2106 230841.6066 186293.1789 130981.3491 196459.0023 371928.6641 194728.2962 340016.7498 205736.321 0 788733.5427 143179.2889 114001.0341 103280.878 182429.8864 153424.6148 206761.1157 264608.2857 186652.2501 232944.4888 699128.2212 140344.2857 181966.8504 211512.913 175680.9188 328373.5795 134230.4637 0 0 0 0 0 0 460.3337_229.7 - - - - - 460.3337 229.7 4 460.6453_30.3 20610084.35 16248790.9 15655916.09 15594417.06 13617849.52 13554926.1 22771006.02 28146800.96 16500973.42 20685993.66 21472769.17 19402267.98 19875128.11 19812013.5 22674536.28 24355087.65 23071963.38 21622134.47 23721179.48 17794940.45 22063465.45 21189196 20399625.79 22553378.13 16222238.61 16005223.56 20265642.27 21428757.72 22180157.3 18427814.67 22017366.33 21649075.26 19281431.44 19380282.32 22967610.85 13917736.43 13527394.49 20196838.19 23246739.45 20648631.23 24096077.76 20446611.15 19546357.1 18794448.92 13370756.74 13291777.37 14157376.73 13640767.12 16751459.83 14304728.12 18466968.68 17566332.11 16763154.28 18347417.25 20989306.86 24300405.3 25518486.32 24995789.9 23128079.65 15601524.95 23018562.02 20964816.02 20306308.15 20842100.2 19721996.1 18745842.93 19190322.36 20214312.12 21588665.35 19677239.53 22125573.08 25938471.03 15107712.45 14926873.16 20120413.27 20680126.13 21617221.1 16522536.37 13600384.77 18786603.86 22629482.84 21073302.72 13683685.21 19127813.94 19709915.53 17428039.3 23778343.15 21140560.24 21545608.82 20602712.52 20792716.82 19574470.95 15558140.25 14481593.05 18032582.64 15173248.27 18691432.6 21345845.48 15216895.26 18155800.65 15740060.7 13652815.57 17545653.27 19867386.76 17834505.12 20457252 20397101.51 24898622.97 18403954 8943890.59 22743583.72 18851921.09 15933905.83 19625873.17 20451698.29 23125966.13 22147345.39 23386953.96 21468199.05 20765054.45 18196638.05 17400040.79 17307959.51 18344197.23 25394171.3 19788236.86 22679442.92 21160145.36 16059006.46 19735650.31 21060452.4 22670208.62 21906466.7 19918066.8 16982431.41 19751307.94 22985212.88 22626625.95 19697360.06 19388736.08 13997811.45 16290471.41 20487769.06 19048586.14 18901654.33 17653547.57 19014348.31 20147713.03 20715420.67 17961097.91 20023871.65 17010712.7 25064388.3 20623040.17 19272333.99 20413291.54 19019324.14 16738186.22 19325533.92 19961578.05 18771767.9 20120200.49 14530889.55 15703054.95 13846753.3 20531414.34 21488559.61 18251909.92 16241632.58 21099868.48 21095967.2 16359207.71 18341979.66 18221779.7 17267019.87 17805073.02 22042742.36 17772037.65 21893864.25 19087530.02 11356165.84 22519001.85 21523422.51 17875588.29 19040886.21 15841826.9 18375452.56 23944470.71 20864052.22 28151635.39 21551339.5 460.6453_30.3 - - - - - 460.6453 30.3 4 460.7156_39.6 0 0 0 0 994099.8313 891670.293 0 0 0 897089.9985 1439708.427 1570759.773 352425.0514 825486.4177 0 1375521.459 77755.84693 0 402530.9029 0 1298694.418 2570777.74 0 1145918.915 1287459.584 1411736.94 0 0 1281794.634 0 1235048.406 688331.9306 0 0 0 0 1661109.257 3128983.458 873725.1328 0 0 2986431.75 0 625312.2893 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2376193.188 0 621080.4283 452991.3517 1168527.691 765326.2817 1238127.811 0 0 0 1110548.938 372724.3088 3091757.991 0 0 190529.2773 880372.0371 801902.326 879159.5843 991135.185 475098.5315 1396543.204 1625390.125 1370085.012 1704151.817 0 1877222.234 1127916.718 0 848245.0201 1952491.639 687455.6811 0 0 487205.8444 0 0 0 0 0 0 0 0 0 0 1003681.496 441006.4802 782905.0339 0 3104714.048 935312.8265 3110943.217 0 2198413.794 0 0 0 1299269.446 0 240620.1025 1107889.14 0 0 0 1217277.392 0 0 818817.0658 0 0 1011486.635 0 0 0 343420.1571 0 1197297.678 0 522138.9648 494746.8163 0 1078654.004 1397297.976 0 0 0 0 0 0 0 0 211147.6142 0 0 0 0 0 369626.7771 0 0 727024.0542 0 2716952.532 1169022.985 1106960.661 573593.9094 308263.0229 0 0 0 2637712.657 1576158.016 0 0 516459.3762 2064583.199 1677188.123 1406516.413 0 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497561.4868 468479.7859 491383.745 496095.7178 497834.3941 475478.9911 511032.4314 307772.4487 765576.614 548378.7497 495918.3492 528084.914 535308.3081 588221.5152 502784.2644 512806.1174 492944.209 517001.3803 537930.242 732643.2095 502398.9464 506051.5585 489164.0012 499729.3487 238982.1386 252074.9027 168639.1563 495577.9908 359064.5704 482276.1739 231761.7738 307001.8907 360830.6416 531706.3009 533541.4257 662029.4859 499674.8597 578394.1461 639278.6681 962954.9534 616394.4726 801392.0794 508188.3252 527352.1362 362807.6575 767674.972 283724.1839 433102.3967 564205.9827 466534.776 460794.8083 519925.5564 669223.3643 620710.7997 546454.4611 527560.2432 501229.0401 810670.338 627002.2507 656466.4091 748573.5931 469703.6771 552863.2088 693982.414 635355.8523 788884.8526 811167.4298 566907.5891 219075.7642 433597.1237 460.9884_20.5 C19294;C19510 Ponceau MX;Acid Red 26;Ponceau SX;CI 14700 M-H2O-H;M-H2O-H Multiple NA;NA 460.9884 20.5 4;4 461.1126_247 0 0 0 430238.2907 719123.2525 479761.1366 652993.9468 0 0 0 543299.0411 765286.3529 242197.9715 0 398455.325 0 611371.2079 323269.2573 0 441222.8113 0 401617.4299 0 1031246.744 206328.4482 251813.3842 70110.77992 0 117035.2542 200894.7105 579749.1428 0 0 270157.5132 243826.0017 210797.9436 940473.4964 0 303522.9109 130205.8747 0 482685.5209 196550.8279 0 77591.78995 410336.8523 1016025.366 448565.865 927431.5383 1935559.699 0 0 532931.3485 414601.9402 369838.6963 351351.8881 138908.5127 349512.7926 224886.6661 709316.2583 217766.5467 127905.3047 278697.9433 0 194245.09 142012.4626 1196433.703 0 0 118997.534 372055.6359 161993.0596 546740.6867 641154.8186 369830.4886 85582.51165 380903.7546 618902.0271 380737.1104 247998.6206 148602.8967 503404.8376 223028.8103 532983.5256 0 586160.6167 456971.1943 262575.2258 124458.9792 0 0 251053.1783 260592.7899 0 0 0 1423903.931 0 0 892085.4774 494123.4737 724869.7567 474717.4136 198969.1945 481693.2785 1228191.303 0 980915.031 544952.9335 191392.3699 0 0 295496.6461 0 185013.7537 221358.0189 724981.3205 0 0 366964.0059 318288.8163 538538.8303 0 261939.1549 577776.3306 219454.941 330645.4861 409156.6696 533305.54 1174575.997 0 599488.8144 0 137616.3285 0 0 0 287064.6541 0 0 0 0 0 0 977468.6161 0 0 1137260.641 319531.2541 314432.7039 582912.0515 454339.6693 319924.5893 158968.3076 557377.3475 0 0 523720.9936 497234.0843 0 0 0 330010.4471 0 0 135295.3014 0 396649.2457 384622.5294 0 0 0 0 235544.704 1038948.49 631803.6888 359464.4552 0 505668.9595 705060.8452 0 544421.7754 213110.1721 0 0 0 99629.74896 0 0 0 0 461.1126_247 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-H;M-H;M-H;M-H;M-H Multiple NA;NA;InChIKey=DLVLXOYLQKCAME-UHFFFAOYNA-N;NA;NA 461.1126 247 3;3;3;3;3 461.1431_19.5 0 0 0 0 367494.5636 408098.5495 0 0 205661.1511 184240.4711 82071.62931 69219.66298 59615.70636 28527.65854 0 46058.01445 0 0 0 0 0 103447.5114 0 0 354721.7824 327223.0921 0 0 0 52405.60118 0 129517.7146 79081.99656 0 13616.56353 109526.1526 0 0 0 27259.43465 0 21623.40985 31371.06697 0 243698.5611 288529.0135 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 32859.61017 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280115.3312 0 0 0 0 0 253123.6246 0 0 255357.1903 306271.6644 0 0 0 0 0 0 0 0 0 0 456465.866 0 44392.54953 0 0 247927.1252 698686.9994 0 95296.615 0 0 0 0 120017.8854 0 269351.52 0 0 0 0 98118.55691 256639.3044 0 0 92770.34434 99190.36517 0 0 90211.23439 0 86949.90525 0 0 0 0 0 222410.1789 114060.9103 0 0 0 0 0 0 0 0 0 0 0 0 407722.0621 0 0 0 0 99886.8835 374929.8297 105369.8399 313858.7186 125171.0224 0 147142.4722 0 0 0 0 0 0 0 0 0 293079.3404 65312.03379 0 0 0 77585.07187 0 0 0 236405.0973 168363.4468 130598.6002 0 0 0 0 461.1431_19.5 C08751;C08770;C09959;C10248;C17457 Bruceine B;Isobrucein B;Paeoniflorin;Blestriarene B;Albiflorin M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H Multiple NA;NA;NA;NA;NA 461.1431 19.5 4;4;4;4;4 461.206_186 986658.787 1064747.269 675868.5517 764354.5098 635185.852 627274.1654 1767569.104 2274434.607 2452551.394 2255701.523 2929627.812 1784304.58 3268216.461 2197306.577 1598730.219 2740765.313 1640752.206 1730446.48 2812561.697 1930722.396 2966774.305 1600075.218 2189534.429 2244733.856 555798.2723 519102.4245 2113530.053 4923924.674 1776323.328 2083626.725 3194932.479 2804396.025 2386213.344 2900073.331 2974071.123 2269377.346 2042110.261 3742805.252 2697935.47 2163597.349 1322137.189 1956141.101 1034007.32 1424426.88 528318.3093 496480.8189 658378.873 668188.6137 1153208.746 2567122.107 653373.1464 614859.8408 385467.3229 410746.0352 3620612.776 3302991.797 2023994.899 1525380.137 1566339.217 2039420.595 1888467.885 1253772.776 1615099.585 2162364.513 1869002.633 2449276.716 2050880.359 4054671.506 2160986.971 1847146.708 3104842.402 1655215.47 347702.289 308186.9661 1542576.959 2715510.967 1404013.332 3676264.56 2382781.011 2366861.252 2864774.973 2615653.734 1660166.288 2024518.134 1252931.433 2911961.007 1389066.419 2439193.106 1935747.453 1803866.412 1328583.281 1909181.491 298879.8733 286986.2422 595757.3801 692984.3185 2347007.51 2756997.677 1182309.077 1113938.672 107098.3666 64980.80554 2389919.376 2501027.066 3152569.078 3092430.644 2223152.715 2001162.308 1161130.714 2479336.209 1852998.398 1210828.459 1479926.28 1264778.591 2345896.914 3186306.439 1511570.037 1461875.972 2468864.507 1601793.194 76200.48606 69260.52627 3164848.964 2567690.733 2121283.588 1897238.473 3267471.853 2081741.639 2561977.606 2011528.357 1601034.177 3470981.456 1820958.312 1643302.595 1652654.169 2017668.826 2543903.118 1912021.434 2670170.123 1867694.629 0 0 1051607.815 1130163.45 2981762.911 2574215.704 1608313.717 1578325.661 434751.1202 340316.8458 2880423.062 1382636.2 1928974.914 1766938.512 1050597.602 1861775.913 1528178.365 1772000.062 3403765.673 1588091.705 3051934.106 1549341.967 1261337.529 3119402.626 1212252.761 3515836.763 1473889.801 324359.3435 311295.7187 1150233.945 2341677.537 2451929.371 1496661.304 1163265.895 2466854.292 2204257.233 1467088.469 1522047.952 2723644.303 2703604.562 2542596.71 1734872.622 1831366.301 2618830.367 3923262.451 180060.5381 181265.8884 1850202.131 1567362.329 2881945.731 2931458.39 461.206_186 C10672;C10704;C15429;C20206 Aspidin;alpha-Kosin;1721-Dihydroxypregn-4-ene-31120-trione 21-(hydrogensuccinate);21-(3-Carboxy-1-oxopropoxy)-17-hydroxypregn-4-ene-31120-trione;Cortisone 21-succinate;Albaspidin BB M_[+1];M_[+1];M_[+1];M_[+1] Multiple NA;NA;NA;NA 461.206 186 2;2;2;2 461.2492_193.8 835774.8842 538584.779 578807.4576 563105.7084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201043.1007 0 206426.0243 195865.074 188049.88 0 0 206945.8576 316211.7917 204028.6609 0 0 220493.6251 0 385986.4495 0 0 201127.7089 0 190808.0131 0 211534.3337 215905.8259 188023.7723 232713.1877 656978.0608 808742.5878 597403.6802 474142.6128 916843.8758 1260024.926 0 0 130290.6936 153019.7597 153831.6914 183853.7763 152018.4755 156439.0113 149177.3206 282091.2722 420315.5787 221544.1236 260984.5116 242363.9129 219944.8381 310022.6895 242434.1846 311706.4394 374874.4085 326161.1071 283163.3474 245164.7395 267867.6702 349102.0266 365308.4658 288014.5134 268946.3225 325366.4837 201782.2167 258200.6471 306158.7881 305430.8016 289021.1632 358051.7944 223671.658 302505.3554 380518.2939 328848.9106 344537.4858 336315.7045 376592.775 375260.3832 917475.6281 823183.5557 491812.6404 499971.399 908740.308 569105.6029 0 0 260158.0344 278759.7436 266109.9353 267841.4749 263210.0178 435260.2093 405230.3995 308392.7803 206614.0869 186176.3119 244923.7158 138317.3119 225895.0642 418269.0575 297783.5193 357321.422 388013.7392 315087.3355 188006.5877 228549.9698 366227.1795 258973.5053 277545.045 308706.6638 262971.7101 359444.2493 448092.8623 247836.4325 227103.0584 362402.0677 413463.2884 429896.1543 335210.6176 330386.564 304997.9631 325332.7355 411281.3413 444869.9191 331180.1102 342272.0813 903305.553 861622.4387 588091.5907 343408.3413 905022.0378 234559.7027 0 0 141477.1886 124679.1342 304591.7245 255524.6544 276894.6947 234059.1426 530671.8634 664677.0747 196931.7262 233816.0894 239746.5485 193572.7239 194443.3791 200376.691 235659.3376 222746.7105 201433.725 165352.6924 143838.1134 432627.8697 320254.7701 492258.053 183055.2545 407507.4316 444730.7 474728.1766 480317.2582 596384.8419 393773.5968 466704.7597 474978.0763 536825.4065 467259.3317 351206.2018 467543.8446 482306.5665 484110.2568 508229.1941 561608.4609 541625.231 648005.6818 461.2492_193.8 C08581 Azafrin M+Cl Unique NA 461.2492 193.8 4 461.3087_223.2 1674169.178 829806.8741 517310.687 397240.1179 117844.4504 148072.989 402467.7087 418338.8144 87782.5409 374382.5442 172223.7578 215605.2747 0 119548.6546 463597.0714 663126.6083 664513.2146 488388.6683 234116.07 640512.041 179995.8412 168802.4367 552654.7229 436672.1285 0 45922.52698 393110.6577 261583.3472 198056.3397 482336.1746 364587.285 254480.1152 357134.1733 330634.8006 399652.4611 197942.3231 141916.9187 174860.9747 345069.0229 518681.9079 167147.4107 77005.36556 181486.7108 305518.1878 0 0 1337613.985 275648.3206 856124.2324 1011569.908 410118.1065 823935.7801 207247.511 278212.2195 623814.6777 496111.3774 374207.5976 365461.0841 75211.65768 268071.1687 526211.3481 162792.2732 149719.3275 161528.9264 0 406547.8053 130909.0901 210478.3081 0 127714.2021 352548.0971 96331.50186 0 0 176692.1478 311599.0953 74659.75959 446867.378 355355.3303 110509.0598 342475.804 276592.2303 0 0 72218.14614 262585.6486 0 230484.1547 0 212166.443 177208.1368 104889.6967 0 0 1518206.638 985324.8585 776029.5981 874960.166 0 0 0 0 762714.5882 127912.9594 272792.2712 397109.5041 268404.497 161565.1139 0 368630.9752 328844.71 0 115291.7462 0 193918.6892 139502.9237 0 0 166022.6174 127286.844 0 0 402323.6845 310927.7931 474831.4144 0 362348.3017 92290.38276 317110.942 325859.7987 84155.01993 0 471175.0738 0 0 33218.68522 0 0 0 0 176013.9801 0 1556633.966 1242763.068 596706.4659 0 0 0 0 0 308009.3696 199052.8331 0 0 0 0 281215.8891 275273.8403 316124.677 217728.3431 0 0 0 224143.2591 195840.6314 261741.4483 0 0 0 0 288094.6845 0 317508.3255 0 238376.2137 165890.708 192972.4694 0 0 95949.46445 254666.4155 0 169658.666 0 153146.761 0 0 1053770.119 1406222.995 349719.5564 1396914.95 461.3087_223.2 - - - - - 461.3087 223.2 4 461.324_221.1 6261046.426 4669480.497 4242665.708 5306674.336 0 224161.1435 0 0 259095.1984 0 0 0 275063.8757 0 0 0 193346.3443 0 0 0 0 0 0 121704.1063 142014.1867 0 0 0 0 0 0 0 0 198741.1677 326783.266 0 0 0 0 0 0 0 0 0 0 0 3835868.828 5168295.4 3705842.273 3833729.992 5655327.647 6670197.549 0 0 0 0 182727.943 0 0 0 0 98190.99265 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206477.4591 0 0 49822.59793 0 0 145288.4881 0 0 0 0 0 0 3881013.13 4266944.296 3019412.882 3933710.418 5544616.681 5327026.422 0 0 0 564198.9255 0 0 0 0 0 414651.0366 0 392540.6615 0 0 0 0 0 0 0 357144.2188 0 0 0 495128.0735 703491.0753 0 0 656946.2132 661867.4481 0 0 654301.243 581768.7331 0 0 0 0 587835.9576 0 0 0 0 6049031.293 5981649.639 4971715.234 2835575.155 3900613.083 3779613.212 0 0 0 0 0 0 0 0 0 0 387781.0382 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187211.9939 0 0 0 0 0 0 0 0 5016494.38 4666306.736 4258735.15 5505123.052 461.324_221.1 - - - - - 461.324 221.1 4 461.3448_267 2575107.872 1836028.367 1423134.939 1091544.331 1413319.663 1283731.569 3931277.036 3571531.189 2516292.634 2846513.438 2762877.676 2448400.554 7991596.136 4459204.659 3662450.484 3641142.539 3629295.222 3596319.55 5788104.445 2835365.701 2657364.548 2753596.422 2769853.834 2498603.467 1573243.114 1464492.62 2903437.155 4729720.262 2918052.573 3995301.242 3083530.788 4684239.137 3423757.465 3608580.657 3032235.874 3227267.41 2366365.344 3105225.542 2882612.289 4379400.291 2590322.067 3339010.707 2563001.748 2356530.642 1617064.328 1576551.279 1098413.858 1041167.008 1380013.952 1826050.67 762218.555 509812.8939 1396234.282 1176111.882 2774829.941 4705143.313 3524060.692 4158528.526 4423549.281 3492928.159 4420325.146 2318948.514 2504667.838 3242758.084 2972342.481 3003978.021 2802322.162 4022761.579 3457609.89 2728825.271 4415023.613 2560357.387 1172219.068 1196096.425 2737037.058 4570962.235 2322866.778 4125746.749 3996903.132 2476105.231 3911595.56 3334512.927 3773976.27 3283826.5 3097207.453 5539332.825 3095688.951 2902381.11 2966099.307 2547792.195 3640924.461 3501346.039 1034666.146 877147.6439 517506.7036 754047.6872 1599533.396 2043071.316 626043.6835 960266.7987 723520.344 635055.0444 2758900.043 3529989.95 4500109.878 4158930.654 2926758.946 3499167.578 2625407.464 2948999.151 3456099.272 2910233.054 1996738.911 2457692.767 3196580.72 2950402.696 3040183.82 2638709.481 2898120.628 2881634.959 1127945.123 1144205.283 3676305.713 3814260.539 4038361.392 4260804.092 3136037.845 3612313.454 3524347.526 5920955.753 4501866.449 4300891.148 3532273.706 3602563.092 3333594.999 3535410.288 3180391.165 3361277.366 3530764.895 3383495.747 861223.9868 860744.7274 696288.9945 632948.4425 2299586.794 1084901.715 840319.8727 981654.2727 877474.0844 1193278.79 3350672.111 2634738.275 3024699.072 2855716.966 2918117.649 3573232.72 3136665.108 3133202.231 3567717.334 3191056.365 3397520.784 2996038.47 4044064.438 3910240.281 3128577.406 4131878.456 3307160.23 1754340.759 1543109.026 3999378.891 4226721.345 2459114.927 3317056.708 3099299.974 4839233.376 5511482.374 3007941.991 3204189.799 3759177.203 3713789.988 3978725.372 3337917.869 3365634.007 3117471.64 4122993.936 1170744.312 1448748.446 1059218.869 1152471.403 1335727.329 1192804.449 461.3448_267 - - - - - 461.3448 267 4 461.3454_225 487520.3142 381427.7552 0 0 111754.2067 106368.8266 333513.6198 329301.2277 317683.5801 289411.6234 278892.8109 272629.05 375257.0431 356033.441 326529.804 295475.2578 295977.7215 291525.4065 326584.2018 331790.6418 296180.9974 263539.1813 328839.9918 334914.792 93839.01425 97905.105 316226.8649 318909.5342 234538.008 284374.3891 306668.3164 322578.2349 297275.8242 325309.2897 318625.5206 218676.7612 324526.8206 361596.3295 375202.359 325839.5248 243797.3687 286971.7399 209525.0508 196139.1892 104583.7206 160187.6977 1082089.888 1358764.001 0 165636.0501 647238.7745 28720.89342 224654.685 220249.017 326726.6766 347688.9656 294615.7771 279680.6118 290938.3431 293816.6475 295663.5322 241564.8049 295062.7148 230183.9044 333965.8899 232043.8575 264262.5709 342915.7503 420120.9563 269389.6119 327412.4384 224206.1138 186786.1966 169070.7395 301061.4147 322670.9138 357605.2306 309087.3427 374961.308 237995.8382 265133.2498 287288.3526 351824.1187 310672.5337 238060.8532 310373.9219 288213.5918 285833.8451 541992.807 234598.0668 339481.3875 338282.693 141000.901 76551.05931 567654.8018 766230.6873 59395.9078 129255.5464 61169.54971 78470.10758 206754.5897 205288.4945 244338.1025 254216.1388 312375.768 318254.2874 248398.2138 330891.0987 355424.8929 286224.1041 263815.441 237716.0037 243984.3468 238631.2672 265236.2346 280550.1629 303648.4476 378651.2915 262318.4715 313214.8557 151064.6138 148251.3038 303258.6239 310923.2344 310012.8761 276661.7357 410249.2349 226818.8278 319907.9365 318491.7596 288600.5575 260824.9646 300615.8437 321680.7546 433806.5941 341848.5803 293376.2594 298630.6568 306689.4193 327179.8379 265920.0854 117534.2871 63385.42806 1384301.402 478475.6085 0 0 0 398522.0121 160679.4601 377375.3852 360585.3617 207716.0579 434839.5473 642280.3959 600577.3543 248220.9975 470705.4041 321060.6218 398503.9739 192954.9793 228134.6602 413786.7194 614595.2561 349769.6139 468294.0479 596238.7891 467279.9363 334465.944 219516.6954 266677.3966 201529.6522 277967.1902 205850.1791 528028.1461 514770.0163 250300.0887 380163.3805 433762.3017 349315.7709 408148.6771 354758.9999 149453.1612 497519.6561 349421.836 0 65525.05037 108761.7059 0 0 245481.7055 461.3454_225 - - - - - 461.3454 225 4 461.7483_188 330090.1819 203639.7917 301147.0627 223163.7704 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267318.7256 258451.8686 243807.4768 144364.8284 328303.4861 324087.6724 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299384.6601 301568.1091 128487.9248 233213.9175 258149.3124 246553.5139 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220676.5138 250660.4663 198795.3363 177648.469 212434.0422 202071.0329 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232461.1544 226996.3796 210124.2211 278948.2965 461.7483_188 C06572;C12155 Nystatin;Nystatin A1 M-2H;M-2H Multiple InChIKey=ZDFDJJJGIRGMBE-AFARJNEBSA-N;NA 461.7483 188 4;4 461.825_152.7 177380.4699 0 0 0 0 0 0 98684.30669 0 0 0 0 0 84672.80571 0 0 0 0 0 0 0 91280.08962 0 0 0 0 0 52716.48434 0 0 0 0 50124.85645 0 0 0 0 0 66652.6367 0 49964.13298 0 82552.20797 190757.2803 0 0 0 0 0 0 0 0 69127.34847 71917.79906 129443.9398 173271.547 161190.6493 61758.58297 0 0 133425.063 0 0 0 0 88536.88969 118231.1152 0 0 0 0 0 0 0 37546.92492 0 130405.9402 112567.6509 145316.9467 45494.56048 107761.3595 67500.66792 95282.25665 0 0 147704.0899 0 55607.85658 0 0 0 0 0 0 0 0 0 89042.95774 0 0 29419.29532 97247.15362 57638.52815 56196.32162 61052.00947 34971.12565 59449.00031 94336.65091 171006.3967 0 165824.0863 200257.9273 0 0 105683.397 0 0 0 138980.8324 0 103085.2177 0 0 105751.8824 106501.4585 161136.2252 0 108129.303 0 0 0 73302.61189 0 0 40328.78867 215967.4171 0 107723.6589 0 131813.9515 50943.26812 0 0 0 0 0 0 0 117800.2009 98735.23168 69076.83328 122337.0178 98616.92425 0 78082.57679 69404.45385 65445.70526 0 38958.12797 0 0 0 0 0 0 0 0 0 131855.4875 67739.5953 192683.1612 0 0 134895.2604 0 0 104708.3008 0 152722.0058 89276.82574 0 0 0 68846.95284 0 0 0 34535.79627 0 0 0 461.825_152.7 - - - - - 461.825 152.7 4 461.8352_199.2 0 0 0 0 0 0 0 0 0 127204.9558 122541.32 67640.37247 189336.6711 115998.813 0 176457.5892 102156.1142 162297.6717 113859.6664 192076.7132 265709.4287 154849.7911 326707.9969 150677.5843 177222.8145 196974.3629 211831.6417 116547.9655 121716.0312 0 159998.0956 156003.2193 237968.3877 178090.2258 127816.512 128181.3136 413366.4429 264869.579 395195.008 310434.1543 214049.5729 135064.7008 0 223563.5357 0 146360.2889 0 0 0 0 0 0 63221.56583 47589.58505 0 81146.83348 190907.3418 117525.1438 264303.2561 119276.6413 227710.2576 177502.7506 164544.83 305644.1426 359638.8082 407134.0882 233756.1144 513841.8504 154064.1721 201177.7843 197036.0921 224949.1295 329536.2499 310577.4973 107434.5027 171299.1577 211255.0074 195778.6756 141941.1498 243242.3488 81578.29702 136962.7702 161415.1539 131546.3671 192026.1056 144540.6654 84573.19668 212509.7404 465696.5423 73152.97992 135690.4447 314140.7242 203703.65 123023.2476 0 0 8311.493844 0 0 0 0 86064.39404 90877.73631 18902.1131 139027.9328 148109.0081 126078.9306 259016.9815 112513.1688 107539.646 135234.4742 233925.594 194742.7428 121567.701 230961.6088 508345.641 130530.4381 202007.4556 124297.9589 156864.5612 502304.4937 389751.951 259162.9688 192374.5039 263185.3621 286600.8446 187664.2007 202986.9716 321227.1216 150041.4969 94666.5867 307002.5736 153817.9974 104190.0479 153115.3412 311524.8628 98053.05031 101339.9771 359994.1301 216788.3038 263252.8259 357645.0613 0 0 0 0 0 0 0 0 0 163664.7076 76486.43978 210430.8663 100186.92 149787.03 68730.63572 80076.40136 170094.232 216881.013 141632.3881 127047.2398 82087.28488 164991.9693 101827.1635 251424.3276 142387.697 553191.5316 362650.2876 208627.8891 266834.0868 239442.0767 490140.6394 273266.2767 275444.1025 145501.8027 261894.5578 357574.6796 238360.1782 234014.6272 248345.0131 327847.4409 302165.257 244444.4546 179145.5927 383071.9643 392327.5839 0 0 0 0 461.8352_199.2 - - - - - 461.8352 199.2 4 461.9065_32.8 1897945.821 18631499.47 14361793.25 11936889.11 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 18249124.8 9772302.808 9078217.391 11716604.17 13294763.73 11883901.16 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 31207403.18 14737703.4 10849295.77 15152284.03 13265640.11 12633911.18 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 30308197.95 14723724.2 12281121.95 13121337.21 11854491.94 11526263.81 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 28688649.16 13974383.39 13028334.3 4839708.802 461.9065_32.8 - - - - - 461.9065 32.8 4 461.9881_20 561981.831 0 442562.1078 0 177756.8597 1375966.331 248733.5579 272565.7993 2249718.533 282337.6683 274460.0879 142304.6472 2054532.826 255033.5268 258025.3865 266007.1004 232225.0864 369622.2688 282606.2343 260046.9018 237698.1884 291924.5774 180994.8337 269531.8157 227123.1872 140232.6688 273015.4763 213776.5675 313210.5734 540831.8286 299576.571 278116.3064 277471.192 282806.3759 273127.3076 233254.2332 221680.4486 371648.916 259327.162 244626.3794 301026.3143 247062.0765 273969.7838 270401.4479 1095684.11 1700647.049 1621275.418 377881.3157 967785.5267 478002.5134 2557547.363 2656781.925 703757.7045 246302.6576 310167.7965 288757.4471 323595.4846 294341.6541 305665.6038 251765.6431 273378.9905 284326.7686 302875.9054 345688.9077 333583.7528 317853.4972 340457.141 270931.7911 339929.9236 480008.7616 334244.0573 372213.0093 300763.829 305038.9719 333506.466 359006.2778 351085.51 283679.9332 341997.4239 311090.1063 394877.2638 339861.6163 332007.873 387503.5963 332516.1696 422886.1686 349897.0261 386361.2919 335451.7827 316490.8776 391783.5496 358299.7937 363525.1466 369878.052 878031.2722 1165104.347 719789.4104 1235272.138 2697078.868 1488304.247 260795.9839 140820.2535 333450.742 332760.596 445536.8742 417500.1092 521817.3911 463858.4222 475888.8962 0 296652.0032 199078.3227 470762.0975 266534.2764 425298.8695 477578.2584 605161.1035 398950.3589 329530.314 427333.8586 328254.1532 253774.8841 296534.0248 445092.6551 340606.9908 278270.0814 281353.0288 414293.0906 566099.7272 249598.5593 1332953.827 301885.7025 438630.9833 509474.5235 588955.4124 412843.0086 448685.1806 409570.631 492192.0718 564737.1597 258104.0823 355215.2653 266939.7233 796148.7565 0 884654.5064 1502196.462 457790.044 218604.5066 237569.336 318512.4356 211024.1526 231000.4824 300005.6239 314404.7569 314344.689 394166.8787 301895.0811 350144.0827 285421.9968 484111.0454 320101.5533 340085.9279 327267.3315 292552.3779 299314.8431 264444.3565 252258.6183 274403.8283 286066.1177 304528.9511 324085.342 230028.6697 317260.6636 332814.4945 282743.0758 304420.6143 339680.4696 400413.94 351627.0089 293886.207 379076.965 324287.5348 265710.6092 451257.6602 447472.3101 336259.2811 1821774.298 2123116.164 3045249.819 529034.3236 461.9881_20 - - - - - 461.9881 20 4 462.0891_19.7 0 0 0 0 389325.7804 414668.3958 50246.75728 28085.06995 99258.83872 96682.40764 96614.91851 115951.6717 102827.2706 90495.08462 53865.69429 80333.05406 70729.48489 19119.2954 42463.15989 15325.71351 46471.83546 83339.89595 42932.90211 101063.3908 375977.4584 343981.5768 40110.42623 105518.7908 31070.23486 154938.2652 53064.76369 102011.1438 103285.6157 31356.05803 37825.62865 122408.9513 97497.19364 56325.91892 33718.84802 90194.51217 40477.14697 75016.83246 46997.66964 32222.46651 389783.455 360150.5869 0 0 0 0 0 0 99206.70542 118969.9874 92078.69979 6444.67573 9188.57108 45469.7691 51732.86329 74257.29429 11037.50016 39729.8517 198458.3537 36150.54318 3145.322456 0 0 47989.36631 123925.6961 119467.5619 10017.3054 264571.7608 96552.41801 93630.97649 207123.6086 42629.03038 60848.94076 5606.479706 17106.35105 194434.9015 129725.1666 159864.0464 142278.627 222508.346 5938.752632 216544.1305 204753.1725 89112.17602 9800.242681 160162.3685 16786.87926 133182.5861 370163.3102 398989.7953 0 0 0 0 0 0 103917.0528 64880.97771 72264.07869 24883.93447 115983.4263 0 75018.5405 30947.15148 26318.87412 562068.3904 174872.0325 177351.8803 135713.3038 0 56751.46208 17328.9736 60031.63426 68400.30649 27296.48555 133782.3222 81511.22634 56376.6266 158494.3275 139239.5069 251145.2619 104413.0947 18252.8562 86665.57587 118699.1744 207210.999 127708.2509 181767.4132 122581.7607 26009.52631 172319.4609 40171.14327 44469.44963 26592.76452 21622.57643 96134.51323 271002.8584 268066.7678 0 0 0 0 0 0 55921.17335 41664.47588 0 0 0 0 94645.03368 28976.05584 87181.91559 0 0 221636.5842 104593.4835 220250.1913 246976.7929 97611.66 37924.77655 313610.6493 0 44928.7315 41998.2277 37332.82496 112463.1073 0 0 202709.3963 71049.39043 193194.4167 179536.5392 0 73681.50178 108872.2226 93720.60218 119607.7366 177269.4689 26958.02749 244180.0951 354036.8475 285266.1654 0 0 0 0 462.0891_19.7 C17252 7-Methylthioheptyl glucosinolate M-H Unique NA 462.0891 19.7 3 462.2079_186 0 0 0 0 0 0 196356.6426 262623.3657 277824.8478 299894.4985 346321.3589 203525.089 448790.1204 217845.0679 182444.5758 267522.4851 193280.2777 191009.413 342862.1233 224214.3843 322667.287 161624.8014 213834.4809 239161.9373 0 0 227901.629 606239.5963 180433.1318 212283.8876 349723.2628 335492.9059 280744.8135 328703.596 342140.9733 247280.8607 229464.5234 492214.2027 312441.1469 216063.3902 98343.50306 181163.947 72505.33282 126034.9607 0 0 0 0 0 729332.1175 0 0 0 0 303154.0705 319913.6591 174107.4683 87523.27355 113766.5953 146942.6195 215797.0975 77262.55426 125411.7091 176364.5783 159020.9351 227177.3248 213314.0241 450153.197 166970.8939 177706.4731 327297.6572 179990.0927 0 0 118242.3131 273057.5876 156659.4695 366010.628 258633.7964 266093.1157 243517.3873 271664.7774 148116.6196 170583.7847 53954.65365 259002.4072 111594.2743 270973.4217 130334.5148 157103.8223 43750.74081 136999.806 0 0 0 0 0 184110.5531 0 0 0 0 283301.8827 262557.3194 335871.5186 363641.6411 258525.1729 306268.9212 23787.12343 309198.8931 95425.54953 16326.83386 110958.9027 104227.744 229310.8216 387011.2511 103311.2142 184371.3329 240094.5915 98029.83903 0 0 443518.6032 281762.0541 230182.0365 94367.81273 348121.7363 189489.8669 255844.8713 258054.7753 42205.42593 406327.6651 147835.8525 60436.03715 114950.7043 219748.5067 276890.8517 282441.4848 304810.0747 181435.5139 0 0 0 0 0 0 0 0 0 0 299616.3104 0 240494.8814 0 0 139517.5735 0 295461.693 431167.3475 135344.6785 326166.1584 100043.3774 67615.22549 391873.8973 57025.8506 342981.6207 87878.06061 0 0 68819.52128 179813.2497 230168.2481 144402.2825 46444.0914 227649.4827 260389.3706 110319.7471 97558.62882 335985.0785 286981.8666 257906.6529 135587.8731 171293.3139 259806.5158 440437.1757 0 0 0 0 0 0 462.2079_186 C10672;C10704;C15429;C20206 Aspidin;alpha-Kosin;1721-Dihydroxypregn-4-ene-31120-trione 21-(hydrogensuccinate);21-(3-Carboxy-1-oxopropoxy)-17-hydroxypregn-4-ene-31120-trione;Cortisone 21-succinate;Albaspidin BB M_[+2];M_[+2];M_[+2];M_[+2] Multiple NA;NA;NA;NA 462.2079 186 2;2;2;2 462.291_202.3 679148.3674 235591.9063 0 328303.2936 0 0 0 66015.48231 0 92710.74256 0 0 92337.81271 0 0 0 0 0 150521.206 0 0 0 72046.77786 93050.63373 0 0 134820.5876 109896.7441 0 0 166917.4471 44600.5286 62769.09173 81526.46765 50930.37924 0 0 107676.3633 63451.58957 50263.26928 0 0 0 0 0 0 96009.18039 382934.8015 496860.6475 471867.5478 0 97410.64405 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343891.8347 0 0 0 0 0 0 42663.36575 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 60332.42668 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 409110.8465 0 0 0 462.291_202.3 C07707 Perindopril erbumine M+Na-2H Unique NA 462.291 202.3 4 462.2963_217.1 14094046.87 34488311.75 25334879.08 25204477.47 0 0 0 4557767.049 0 4613931.211 0 0 0 0 0 0 0 0 0 0 0 0 4578473.48 0 0 0 0 0 0 0 0 0 0 0 4596175.008 4657169.011 0 0 0 4706756.257 0 0 0 0 0 0 29081352.96 27939799.35 31615323.93 19219899.97 20222803.56 20856138.16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 550924.9121 0 0 0 0 0 0 0 0 0 388806.3338 569278.9925 0 0 0 0 0 0 30170073.4 28028616.56 21722816.12 19089447.07 17942734.39 17177365.73 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 26803075.7 25496080.79 25423177.41 20674141.54 17137938.23 16329186.76 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 27031987.64 25588577.19 30490098.71 5607358.51 462.2963_217.1 C02033;C17706 Gentamicin C2;Gentamicin C2b;Sagamicin M-H;M-H Multiple NA;NA 462.2963 217.1 2;2 462.3041_229.5 0 0 0 0 0 0 150957.0952 126540.046 145177.8203 102766.0535 0 94573.99807 161656.8084 78848.09799 174977.8343 149208.1258 117619.6102 132486.3443 149150.8041 155566.2176 0 0 234234.5913 209634.3763 0 0 227814.8952 137924.6541 177652.5156 116179.9801 193760.2306 169846.2283 181284.2049 216613.7822 153944.7395 392238.4442 143598.1804 161521.4107 112160.2165 113242.904 40057.14915 112299.5674 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 87895.92606 0 100230.8826 0 0 132711.2306 0 0 123884.9697 0 0 137741.8393 215277.4918 0 0 0 241342.0136 0 102978.8826 184875.2308 101119.5783 0 0 197693.8395 0 120958.5349 82209.66517 113316.6218 89860.2739 334032.6227 112895.5783 153570.8828 0 157276.7959 0 0 0 0 0 0 0 0 0 0 0 0 0 86673.37889 0 0 68451.7788 197184.7681 0 95028.92019 0 0 0 0 0 166201.6537 114404.216 110825.516 0 0 142957.7139 111527.4192 166873.3675 70193.74825 104788.4775 0 0 332703.0314 0 0 113399.1611 0 136802.224 0 0 170943.9029 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343641.0646 0 0 0 0 86034.84471 0 0 0 0 190871.5714 0 0 0 117088.8192 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 462.3041_229.5 C04574;C19852 di-transpoly-cis-Undecaprenyl diphosphate;Undecaprenyl diphosphate;Bactoprenyl diphosphate;ditransoctacis-Undecaprenyl diphosphate;tritransheptacis-Undecaprenyl diphosphate M-2H;M-2H Multiple NA;NA 462.3041 229.5 4;4 462.3492_266.8 526983.9616 0 0 0 158902.7095 184101.1253 1001730.629 674130.6888 482287.5483 442059.9208 621561.923 672926.0076 1167103.508 845526.3326 466780.6993 652928.3411 694529.4166 611274.2186 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55631371.15 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 55164460.69 55341732.1 8957819.162 10817332.66 41613372.5 43264470.85 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 47409195.89 46761759.67 12174700.09 0 463.2252_75.1 - - - - - 463.2252 75.1 4 463.2417_263.8 0 0 0 0 0 0 174511.1782 441892.4324 516801.7698 1260329.817 842410.0612 1146508.092 1278149.387 1289569.446 743099.5797 961383.529 1303338.061 883624.0005 1604114.084 905778.3169 911378.7233 757056.5711 1632577.058 845886.0666 1493152.372 1788395.692 652119.7245 660826.7515 1036665.759 713253.0797 591126.3357 1468922.415 1030897.323 869762.7755 749706.7612 1026917.579 770495.0907 578696.696 252616.2376 964312.2977 585074.1083 299661.0541 246179.7168 451708.6661 180834.9192 619232.2021 0 0 0 0 0 0 0 0 0 82520.92701 186619.0845 245093.9053 623144.736 508570.3024 708975.8953 811553.242 636948.31 597563.1429 697390.9584 825035.7797 1228313.287 693413.8581 1179684.512 1614571.924 1122380.19 832207.4543 1339122.452 1169428.29 643753.5559 871450.1945 1294614.684 1288781.921 639130.1069 1155292.989 963235.9849 1634894.245 802528.0433 984080.6481 1932895.366 1159750.657 963719.513 1816087.329 1167742.685 1672923.56 601301.4395 680869.4306 996963.8741 985873.32 0 0 0 0 0 0 0 0 443995.1284 174305.2965 194980.5279 363332.549 500223.3982 625151.6041 731792.2394 638163.8445 2123329.722 1306634.946 1308631.975 832522.3175 1388121.909 1001228.011 975277.1486 1132237.75 1481837.745 811053.8034 808809.1739 817723.6885 1425347.602 611472.2849 532201.1054 728557.5089 1082703.554 1330325.253 821748.0958 1240147.037 568394.9299 662322.6087 533998.6119 870497.7228 729518.4628 951717.5533 684852.1384 1050639.908 581786.684 585912.6556 1430297.806 1060968.209 0 0 0 0 0 0 0 0 213655.2884 456031.7845 512959.5451 562575.1594 681669.976 777538.8356 901354.5061 1432211.102 748948.4548 532527.5082 1098256.882 1204039.06 1897445.158 1343994.833 1167356.309 952924.9775 894772.8243 3133156.004 943434.9746 605573.9681 852426.0005 977535.0305 379815.2216 491316.3528 618723.7944 522470.7686 477146.1079 578265.239 391119.9524 665364.4988 521081.1846 641445.579 655937.7918 969403.5125 982079.5338 324787.6201 440834.7182 0 0 0 0 463.2417_263.8 C17702 Gentamicin X2 M-H2O-H Unique NA 463.2417 263.8 4 463.2708_277.9 0 0 0 359810.709 0 0 2091567.827 0 0 5412003.761 0 0 0 0 0 0 0 0 0 2355951.293 2017823.804 0 0 0 0 0 1545019.501 0 5820444.365 0 0 0 0 2175259.516 0 0 1366186.017 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2534355.621 2228075.283 0 0 0 0 1682324.973 1552827.87 0 2636960.519 1495311.711 1384844.934 2079089.042 2062676.58 2186870.53 2630890.513 0 2171622.809 2738435.933 0 1446898.368 0 0 1579573.202 1959589.473 1757634.419 959181.356 0 3402548.204 3993874.498 2826774.423 5450961.375 2062223.941 883327.3133 2177772.262 0 0 0 0 0 0 0 0 0 0 834715.8722 2046721.635 2217050.633 3050719.225 3034757.202 1989175.969 1474077.313 981668.9344 1600742.807 2942003.899 3421130.572 4181846.163 1640653.937 1115518.967 2312585.122 2874761.139 5958772.513 2540445.704 0 1764058.725 2707733.688 1068179.489 1653813.122 807913.0526 0 926397.2949 0 1307842.726 2057932.635 3497303.088 2145364.208 1493776.394 2353940.624 1753901.65 0 1366025.993 2732945.498 2229738.747 0 2215313.691 0 0 1122037.915 5127135.612 0 0 0 0 1775614.375 1483600.085 1472880.182 803439.0407 0 1323198.633 1544847.474 1990253.287 2327505.894 2330501.479 1739567.023 1159556.682 2013216.191 3434196.568 1786190.056 1984405.278 5379979.73 0 0 1452370.832 2115872.3 1829467.299 1571634.669 1452498.952 3247529.07 1565869.655 2378460.562 1748868.589 1141004.514 2166681.86 1743370.077 1259110.676 1824410.834 2875687.263 2327080.128 0 2503836.078 0 0 0 0 463.2708_277.9 C20340 L-Ascorbic acid 6-octadecanoate;L-Ascorbic acid monostearate M+Na-2H Unique NA 463.2708 277.9 4 463.2884_192.1 0 427636.2548 184088.2884 197025.934 0 0 143443.0182 103295.218 0 46499.15386 98139.28224 70794.41391 0 0 36809.33398 40493.55188 0 75661.6572 57642.13989 50995.79196 101133.6636 46657.27112 0 0 0 0 84204.41337 0 57527.54768 164606.9 0 80169.2836 0 66522.67907 0 464478.1484 71545.32822 58855.98958 98098.75398 52363.19235 0 31584.18628 49130.06532 0 0 0 586473.3244 490528.1105 115680.1666 143123.0231 0 319269.5879 0 0 0 0 0 0 114932.6163 50436.01007 0 0 0 0 0 0 93904.81627 0 0 65209.81536 0 0 0 0 0 73538.18879 0 0 0 0 91134.78731 0 88145.7009 109099.2118 0 74410.98982 99859.36898 30848.27465 0 50516.96608 85975.88933 80764.22707 0 0 0 0 146707.1838 183742.7105 329958.4193 196592.6824 0 0 0 59447.75162 160441.7538 89590.1827 0 79502.83002 69245.45434 0 42279.50088 0 56584.84934 0 0 29825.0615 0 0 42540.13494 0 103261.7628 0 50978.84144 0 94358.46251 33301.87916 0 0 0 84405.15989 37397.19367 74080.92886 123947.5553 0 33571.67614 64578.64535 0 0 135057.7609 41308.74081 0 0 612389.7016 563620.589 172332.3345 20281.25986 181397.7801 100962.0896 0 0 0 0 79699.66784 0 0 118649.1414 56485.68024 49089.41139 0 0 0 153736.7946 0 33360.9405 0 0 0 0 0 0 0 0 0 0 76996.70532 0 55346.30876 59796.8142 118807.3712 109099.0376 35707.49624 0 0 0 0 0 0 558286.1607 0 595743.3636 0 463.2884_192.1 C08633 Pristimerin M-H Unique NA 463.2884 192.1 3 463.2996_217.6 2757646.251 8193987.344 5475856.99 5364053.807 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 260654.6513 0 0 0 302311.0749 0 0 0 0 0 0 6860439.813 6382731.195 6948912.397 4467582.272 5698844.179 5807516.569 0 0 0 0 0 0 468538.9655 0 0 0 207724.3571 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8772698.623 8199790.939 4919674.318 4355386.397 4875889.188 4548578.705 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 0 0 0 0 0 0 0 0 0 0 7328306.128 6803996.921 6327192.854 5858771.901 5135228.042 5292044.1 0 0 0 0 878121.8903 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7937796.889 7858008.766 8508792.184 3609963.46 463.2996_217.6 C02033;C17706 Gentamicin C2;Gentamicin C2b;Sagamicin M_[-0];M_[-0] Multiple NA;NA 463.2996 217.6 2;2 463.3201_238.3 0 0 0 0 103299.4111 0 1265521.268 541098.3278 282538.9949 362508.3007 392567.6804 303870.4113 269711.0772 0 0 558901.2143 347422.4947 198292.613 0 0 317828.9285 151033.8849 0 0 0 0 0 0 0 120982.7818 28784.13053 212710.9846 377613.9708 36353.68457 72369.98286 0 384788.891 348710.6828 321064.7937 78857.60448 219640.5829 68120.05436 0 0 0 32132.55904 0 0 0 0 0 0 0 0 0 0 0 47085.93188 85059.15734 0 174131.2451 0 0 0 0 0 91832.76482 0 354005.5294 288759.8533 0 0 801631.3993 0 0 105154.0669 0 748786.6741 0 0 61433.76722 61528.29147 0 530757.9929 0 285137.054 511262.3671 305313.8846 0 0 0 396312.3765 0 0 0 0 0 0 0 0 0 0 0 0 361215.1847 730846.8499 0 0 0 91937.29789 0 1087757.21 0 243086.4003 0 410024.9492 0 0 0 0 0 0 0 0 0 0 0 0 331041.5756 281252.1485 129138.0601 296686.7884 629270.1444 0 919845.2365 0 0 0 0 200334.2165 0 0 0 0 0 0 0 0 46469.6085 46355.81316 0 59466.43865 0 66303.8236 153858.2046 122217.5098 0 0 0 133856.1864 48887.73579 410316.6116 281025.9657 0 460366.7584 40861.89543 247840.1747 41814.13787 46666.31052 0 0 1150190.794 755514.4441 0 0 0 120680.2778 0 311338.8272 0 799832.6599 290146.7428 0 0 0 0 37290.27566 0 0 0 0 463.3201_238.3 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+Na-2H;M+Na-2H Multiple NA;InChIKey=MYWAIWDQTCHPTH-YCIQJMEESA-N 463.3201 238.3 4;4 463.3249_234.2 0 0 0 266042.6839 345605.6859 325688.9931 957116.635 1010777.475 778523.2432 787137.6521 749975.5094 827272.824 1087659.231 828060.0717 781565.4519 920138.1675 914816.8934 744862.2558 1111893.493 882692.5578 776448.3416 721297.1302 864844.2584 881983.8902 311257.4838 334341.0048 943125.7531 724009.1095 635223.4255 825311.2128 801791.4033 958418.0283 783517.4213 895906.5568 824591.9393 685833.1383 796470.3704 913564.1909 920960.3665 944353.6282 705575.3156 800266.8039 669069.5342 577290.5733 248541.8485 304363.6427 142711.3833 0 166757.6316 531717.0861 193464.3868 298975.1447 302156.1494 252427.7797 1370692.545 1099695.666 789176.0725 740730.4187 874948.598 848168.7296 736609.6834 639141.2764 819310.4847 626521.2174 604719.1384 717447.9365 743258.6053 1119960.86 754636.4681 734820.6752 875361.1627 652487.4166 289119.4328 233826.3513 792739.7637 976420.6832 690597.4655 961588.8191 698924.2732 657562.2078 783018.299 783953.5275 615581.7046 810283.9951 665740.2385 926487.6683 660366.6654 727170.629 726151.9053 718766.2607 853595.9198 936563.1692 239891.2159 175066.9897 0 0 0 764361.8073 0 0 181832.5398 204937.2682 718225.6797 799918.8864 922730.9764 925253.8236 819305.8613 910365.9797 825435.0657 778457.0541 697824.5171 566187.2704 528074.8868 616527.2083 666320.5828 811344.2267 673582.1833 645319.9634 682447.01 727929.9862 299238.7003 569623.3274 841634.0208 936682.7703 805802.0571 770560.7346 803525.6443 808494.8038 926697.5686 860566.5946 787645.6515 830774.0771 903918.6144 839440.9549 833869.133 793595.7401 807383.6451 865619.9025 876833.6698 944438.041 248984.9142 243569.7686 0 0 0 267790.8692 267495.9428 0 286759.0555 304671.6733 696953.3366 696291.6793 609941.1377 987194.5387 800667.2108 766276.8509 638481.2461 894855.8158 716188.8634 782355.408 711855.8395 614538.2566 729567.242 1031915.435 688839.8194 942631.4508 817222.0315 314577.4665 364820.8279 669883.3976 686267.8344 593297.8798 759712.2041 717398.9945 941909.3478 903688.1907 787427.1677 857235.4646 1040981.073 761885.004 822333.1417 810082.5419 672566.9435 888171.9002 905176.2097 0 323844.3203 183362.6227 0 0 0 463.3249_234.2 - - - - - 463.3249 234.2 4 463.467_20 50876.99371 0 0 0 0 0 59920.78915 59808.57599 19859.81942 58933.0094 37335.22995 0 33612.01001 57106.34395 272556.0637 54189.66973 179299.3231 57053.1675 44814.76947 50772.70275 35986.39293 56524.00752 37803.94241 41697.54405 37773.12177 18430.6751 242541.3198 217852.252 39538.14594 31870.10132 73908.14989 434458.6138 45792.56508 105516.668 72987.87167 1009466.134 478449.432 46797.49153 74935.43216 964110.6346 62787.54262 41468.55973 28937.36564 43438.04194 60572.79759 0 0 0 0 0 0 0 50991.05259 291587.3494 128633.9484 89299.09242 116271.853 107231.5778 106676.5539 69590.70568 80208.44024 82690.49668 788570.9649 107727.9015 139883.8057 97496.53721 125837.8019 77559.0443 98448.00678 523366.3445 109433.2749 120077.2932 91679.95665 89635.52365 106837.7606 488128.2396 171266.5313 86813.53148 93134.75888 102007.2564 124094.7552 85319.74178 84465.52186 32238.95409 94137.04359 63225.4531 98732.74675 103212.8017 102042.7394 100780.2462 122873.8778 65014.71528 1290798.834 0 0 0 20165.54118 28918.65594 0 0 107028.7855 94279.37467 111020.2194 95899.05707 74654.39482 140535.9223 139683.0959 147578.9616 129544.7781 0 67539.48422 119171.9331 362086.1228 104793.555 126461.8794 120563.2781 140740.8757 125195.3634 1104217.722 101326.8845 100605.077 126720.1345 113919.4853 136206.7966 44380.08914 101550.0636 142002.9212 116201.4837 48952.68296 56457.21143 68073.87625 122556.0721 69006.82707 120437.4174 112484.8112 114840.0564 128434.3844 127387.6087 180564.086 110342.4288 117400.9428 84801.99738 64529.48845 61453.12353 875071.8648 0 0 0 165679.836 147054.347 304572.5609 145673.6315 131863.8408 148854.879 88336.70378 108095.1044 138778.9515 388279.5062 109344.6684 117984.8495 83681.81441 0 133231.3752 72968.25336 157979.464 104645.6224 97865.28804 103033.5795 114222.3175 140765.6659 0 58204.81334 141875.5107 83393.14932 0 64536.66236 0 116390.601 68843.90143 135956.5582 0 56409.55372 234094.1219 99931.41832 396977.684 0 48077.80921 0 0 0 0 463.467_20 - - - - - 463.467 20 4 463.8335_140.8 0 0 0 0 0 0 0 0 0 0 0 0 0 87036.59594 0 0 236806.1016 0 0 319903.2609 0 0 0 0 0 0 0 0 0 0 0 0 0 0 48328.48815 0 0 0 0 77563.54166 0 141258.5463 0 0 0 0 0 0 0 0 0 271883.1382 0 0 0 0 0 374582.4841 106724.9751 0 0 0 0 0 339457.7634 337181.674 241900.7341 186994.3287 149577.065 0 0 205648.0237 99980.25506 83342.31604 100521.032 0 0 0 117814.7406 372428.1518 0 0 0 0 0 0 0 0 111991.4254 0 0 381716.7902 0 0 0 0 0 0 0 0 0 0 399768.9841 0 277159.1478 152425.468 164364.5783 196230.2087 115158.1604 0 0 0 426478.1276 0 407533.0201 0 139486.2221 0 353485.1507 0 266301.9035 0 0 0 0 0 0 0 0 0 0 135547.0581 0 0 0 0 0 0 0 0 0 72455.96234 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181766.7506 0 328322.3625 0 0 0 0 0 0 0 0 0 0 115921.0756 0 0 0 0 0 463.8335_140.8 - - - - - 463.8335 140.8 4 463.9417_36.4 0 3324909.288 2549139.329 1816910.865 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 2716507.063 1967039.973 1681066.873 2479796.565 2193763.158 2135902.574 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 3987514.923 1998601.531 2096404.606 2042268.738 1319413.311 1740996.546 0 0 0 327990.6691 0 0 0 0 0 0 0 0 0 0 0 0 0 218245.1594 0 0 0 1913230.517 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202597.0924 0 0 0 0 0 4562063.696 1705826.886 2092780.761 2109122.501 1585398.36 1551308.137 0 0 0 0 0 0 0 0 931453.3965 823164.7514 0 0 0 0 0 0 0 0 0 0 1152994.521 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4622001.61 1496540.17 1654574.758 1452162.935 463.9417_36.4 - - - - - 463.9417 36.4 4 463.9502_24.6 0 1962334.736 2709292.966 2024960.658 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 0 0 0 0 0 2415470.415 3509124.894 1081351.903 3580228.42 3719876.492 2257480.919 0 0 0 474070.4067 0 0 168699.1832 0 257913.0843 0 0 0 0 177892.7207 182077.7 0 161516.3009 0 0 0 500177.0462 0 156141.8664 0 0 0 575784.5309 0 191583.8263 203672.4979 0 0 0 0 0 0 0 0 0 169191.6177 0 0 4504441.17 2766313.695 1935853.49 2914347.742 1249032.462 2988335.36 847262.1967 0 0 762812.4216 0 198500.434 0 2473659.932 0 0 0 0 0 0 0 0 211602.2217 0 0 0 0 0 0 0 0 0 280784.8044 0 0 0 0 0 198003.763 0 0 237746.561 987260.1493 0 0 0 0 0 3992259.29 916078.2251 0 2145325.166 2199252.856 511308.3489 337237.7751 0 0 0 288717.886 0 365898.3972 0 0 0 0 0 0 0 0 0 292354.3524 3225318.998 367796.5989 288372.7584 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4143581.469 635503.7764 1278773.511 0 463.9502_24.6 C18581 Amisulbrom M-H Unique NA 463.9502 24.6 3 463.9637_106.4 0 0 187214.005 146965.9595 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28292.11548 0 0 96147.4545 0 0 0 0 0 0 0 0 0 0 0 0 59388.94241 59216.63025 0 0 0 0 35620.0507 0 115723.9829 85215.11112 0 0 0 0 0 0 150645.4869 75989.69977 0 0 386560.6108 93520.4758 0 0 0 0 0 19394.94862 75018.03209 95612.57738 63591.5626 83237.26462 102082.0745 0 0 57902.98636 0 0 100984.0574 71702.78676 79799.74567 99237.99012 92609.53735 0 69752.11499 81211.19079 137213.7301 165161.8107 0 64923.12228 0 0 46594.30711 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116602.7664 0 74216.90405 130453.4171 50531.40558 0 0 0 0 0 0 0 0 0 0 0 0 0 0 57048.62895 0 0 0 0 0 0 72495.59016 47681.34444 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 63292.07484 67998.9112 59577.80517 0 0 48268.79786 0 0 0 0 0 0 79238.57127 0 463.9637_106.4 C00063 CTP;Cytidine 5-triphosphate;Cytidine triphosphate M-H2O-H Unique InChIKey=PCDQPRRSZKQHHS-XVFCMESISA-N 463.9637 106.4 4 463.9852_20.1 338779.2383 0 0 0 157860.1384 496629.2817 382312.613 395049.4499 373913.8447 410874.8399 386200.2959 235379.7939 207202.4503 429051.0899 443994.2298 331249.6197 252213.018 352708.2197 414688.4372 373994.7064 390172.0026 463903.81 219587.8327 413032.3548 179751.958 109327.3463 373154.0164 273164.3129 516973.8884 435955.0473 405784.6225 367662.2013 439415.3832 397054.2764 439703.594 304601.4193 449261.5296 433476.7963 363222.491 358813.0473 406809.6228 358716.3747 349294.4131 414111.1123 313797.5104 206162.0908 0 0 0 0 0 0 0 85929.80923 300720.7638 185799.0376 306783.2325 308564.7351 204539.3726 184835.6439 233899.6069 333356.2546 302478.2873 620141.494 392638.1151 431977.867 572076.188 233387.5836 476037.2606 578577.3323 342469.7052 628837.4269 297642.9818 262290.8054 577920.0242 643035.8472 694290.3672 369673.2352 400941.92 445180.4513 762072.0967 565170.2208 566376.2261 524294.399 370361.5751 566494.7108 564026.2789 649680.8659 577210.5263 415165.7299 565628.6439 500919.0542 323097.4516 601786.2343 0 0 645275.0676 0 127480.8351 3396044.618 202373.5857 212207.6011 413270.8979 297791.4602 443645.9331 473648.0576 481586.5869 564176.8497 488502.6192 133831.0571 564291.5584 258084.2065 468335.3693 372558.332 351556.759 425481.5744 482011.9113 357145.2636 396683.2468 377306.4988 292391.9886 274732.0045 338002.2292 426811.6798 406045.5388 363595.5872 270230.4399 485933.4881 338315.8523 226064.5837 477491.4434 283492.8276 541920.7845 507033.8739 589025.2456 364541.6118 347771.8015 401663.4087 438583.284 504552.3853 552160.3617 327982.6178 0 147440.1486 0 0 1287068.553 3018818.094 306236.4724 285840.9715 333037.2259 293158.7937 301429.1705 312852.3739 317898.6778 336848.3531 355118.6448 331168.6486 330104.8626 334220.0585 362182.0162 355965.7841 336135.3457 302569.4734 311436.9007 309870.3928 334140.0882 286766.9905 295916.1312 316694.5805 313251.6799 309959.2688 300651.8234 331103.9454 347583.9943 315323.6361 360325.9797 312565.5716 380171.776 350870.0441 342016.6116 417926.1805 330682.8294 332465.8022 396693.1732 344289.9474 325821.3658 0 1774900.464 0 296247.4624 463.9852_20.1 C13743 Adenosine 5-O-(3-thiodiphophate);ADP-gamma-S M+Na-2H Unique NA 463.9852 20.1 4 464.2116_175.5 0 0 0 0 0 0 0 308012.7523 151535.0726 0 718941.9389 0 0 46894.95835 0 0 0 131585.6977 61403.71072 0 38935.64146 0 75298.03448 141947.496 0 0 69297.09905 74152.98474 63461.06483 70840.4339 56562.5113 18493.31892 0 345435.4298 87464.32764 0 119864.143 0 0 0 0 0 113746.9945 0 0 0 0 0 0 0 0 0 0 0 0 231473.9329 0 107296.6504 210421.1096 70757.91239 0 0 0 0 111196.2632 0 3917.887708 0 0 0 360029.0357 0 0 0 215195.8773 0 0 233733.7265 0 212388.6003 0 29307.02433 268060.6086 74070.28873 0 70235.85943 0 121996.2704 36886.14594 114271.8742 67858.26774 124405.4308 0 0 0 0 0 0 0 0 0 0 305152.2846 83313.35078 125181.9668 91769.84804 57529.54317 280958.024 268786.9406 69034.1573 0 0 64670.92191 69955.00758 0 0 81521.10083 68357.887 221035.9312 0 0 0 59209.5269 85426.36134 0 21418.5802 0 185958.0848 0 0 282478.9639 0 146131.6446 0 138558.1301 36338.8494 471606.5518 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94928.60919 0 84983.07198 0 0 0 0 780601.9168 0 0 0 118048.5255 0 0 0 0 0 0 0 0 91637.83312 0 0 0 0 0 0 0 0 108081.6742 0 0 0 0 0 0 0 0 464.2116_175.5 - - - - - 464.2116 175.5 4 464.2279_76 0 2777822.823 6978393.022 6658911.833 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 7223898.985 6819872.523 3698985.305 3108255.645 10809481.46 10432918.15 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 10732647.45 11121684.61 3305149.825 1112890.591 8651252.685 9552665.236 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 8567798.765 8479852.129 1192453.758 2751306.141 6517096.089 6363473.735 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 7028864.709 8155022.493 2951339.344 0 464.2279_76 - - - - - 464.2279 76 4 464.2739_182 613264.078 656243.4621 374829.4155 415812.5507 0 0 0 53121.96567 0 0 58136.14673 100773.929 0 0 0 129905.8796 53328.88526 131213.8158 0 0 233413.9268 113055.4156 53370.89362 151723.833 0 0 0 0 63169.06125 120957.2461 0 241747.9041 0 60204.91685 82070.55541 0 84707.43192 82825.9964 126213.5429 74621.73406 159794.5485 137247.6932 334341.2978 133869.5677 0 0 398283.9921 489509.7012 0 475545.8689 614513.0521 310314.7064 0 0 106840.9361 178814.5733 113570.233 93013.98023 0 109127.4222 52478.88405 80193.84652 0 0 42422.32371 0 0 0 0 275686.0945 63889.70681 0 0 0 52095.94521 0 0 497819.773 0 66664.25559 0 0 0 0 0 281202.7804 0 44819.24987 0 0 48587.75902 0 0 0 767346.634 272369.8065 473356.618 556944.7307 412535.3345 361684.2586 0 0 0 0 0 0 0 111487.752 93708.1912 0 58901.67877 0 55088.31059 71034.4502 0 0 0 0 0 0 0 0 0 57404.23058 109015.686 66275.69529 0 0 56960.76835 107024.8236 89338.32141 120238.2221 0 0 460611.8576 248283.9174 190873.9667 0 0 0 0 0 0 0 384677.8771 408540.0369 0 423629.214 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72612.69295 0 0 0 0 33921.64418 108987.8801 134496.1486 0 253356.8361 0 157169.9662 22099.24124 57496.68201 191552.0932 284976.6655 0 160290.2473 178658.721 0 0 0 0 488248.1333 511138.0132 717358.0254 785286.2555 464.2739_182 - - - - - 464.2739 182 4 464.2838_236.5 1957340.26 0 0 0 380030.2412 429284.3565 1451882.33 1839848.706 1028351.976 1371443.37 1092051.892 1544830.444 1743894.159 1443850.232 1858257.17 1544634.892 1654880.392 1894244.402 1581729.074 1593019.198 1587758.162 1479059.089 2168978.313 1911792.2 420333.1921 383442.2311 1739718.836 967496.8587 1104662.215 1461648.738 1200432.713 1477001.513 1492951.858 1364369.272 1468137.359 1066023.081 1598159.599 1671271.983 2075055.681 1506695.676 1095752.344 1350979.394 1155114.125 1530233.333 266663.2782 325089.476 0 0 0 0 0 0 326719.9762 354543.6565 1694257.353 2346229.99 1758699.507 1292562.207 1459583.437 1297163.574 1349352.501 1642616.881 1216092.413 1563048.128 1491508.146 1652507.188 1789708.615 1644920.18 1357334.898 1561126.97 1458231.304 1463600.786 382074.8047 412367.0522 1251744.729 1774541.92 1768770.424 1611091.745 1330869.279 1157180.128 1843773.025 1699779.9 1549161.741 1373305.97 1254597.876 1550310.252 1514356.688 1161790.212 1253309.898 1606540.237 1602084.613 1686594.683 418464.9012 388568.3915 0 0 0 0 0 0 410443.5231 385079.3051 1352703.695 1546213.852 1848120.48 1411870.513 1487186.648 1490128.92 1909988.009 1432005.409 1218835.876 1089488.247 1307269.897 1161613.984 1209680.415 1475961.506 1652394.808 1169421.336 1330830.531 1422761.479 712904.1167 460662.5737 1085753.56 1755661.83 1963945.202 1216744.769 1582001.465 1652940.479 2006471.634 1572714.684 1358735.801 1492627.466 1535707.863 1383800.055 1484981.154 1800478.768 1704334.158 1534831.471 1485972.624 2082409.468 376662.0036 348549.0392 0 0 0 0 0 0 514522.064 525559.0865 1389160.701 1428786.889 1416656.014 1579901.153 1405934.182 1396061.929 1351435.682 1662032.145 1224700.648 1420498.109 884368.8743 1509812.567 1965243.85 1511146.036 1284671.993 1460635.406 1562034.536 763920.4489 558020.0747 1347770.165 1238490.927 923896.9238 1422046.48 1340923.737 1408654.486 1522312 1554097.121 1415734.083 3063763.197 1833364.414 1227621.887 1025344.765 1662038.95 1580935.907 2035942.041 431358.8245 452942.5342 0 0 0 1700043.342 464.2838_236.5 - - - - - 464.2838 236.5 4 464.2991_42.9 5060608.71 12273658.83 5903358.085 6621111.993 0 0 0 0 2474020.162 646912.09 703582.6415 1855571.105 1092606.976 0 0 295067.2615 258994.0017 0 0 0 862214.8831 0 870674.8251 6350153.618 0 0 581519.5245 0 817526.8461 454860.9077 580388.359 0 718783.9378 697399.3101 0 274299.0349 1303586.421 1621867.413 712306.8954 3068228.398 1264420.936 389273.1881 757727.1101 382597.7717 0 0 8345627.835 8211531.245 18589366.83 15123095.88 8349172.287 8584039.549 0 0 0 0 1136627.216 672957.508 675544.5765 398781.1388 950932.8761 0 0 0 512365.228 731547.0277 0 1971068.136 2685626.998 601793.9561 684877.7707 0 0 0 897351.782 0 443719.1114 0 0 0 1179543.479 0 0 682715.2299 548392.0305 813907.5961 0 0 0 0 423017.8692 0 0 0 5034927.096 4966790.476 13647016.29 12729259.39 8220735.983 7291829.424 0 0 0 0 134760.707 0 5647151.781 0 0 0 0 0 0 0 1198314.13 0 0 0 0 0 0 0 0 0 0 0 0 5512095.95 0 3599678.402 361456.9774 0 0 0 1858440.994 0 0 0 0 0 0 0 6107199.978 4796874.899 8974881.741 10688618.2 4306638.309 7162150.643 0 0 0 0 2329963.481 0 7271.841476 0 0 1684941.39 409343.0835 306440.0782 0 0 228391.7399 683874.4755 240464.2934 1233693.905 0 0 0 0 0 594723.3433 268742.9053 0 2078017.228 896709.758 222325.0623 481450.0329 1326606.566 0 1816568.274 1077971.457 188529.037 0 0 0 0 8652516.381 8468710.828 16000634.24 6740307.935 464.2991_42.9 C01921 Glycocholate;Glycocholic acid;3alpha7alpha12alpha-Trihydroxy-5beta-cholan-24-oylglycine M-H Unique InChIKey=RFDAIACWWDREDC-MZMBZMQMSA-N 464.2991 42.9 1 464.312_243.3 23035600.44 56237833.59 41929456.9 45506854.31 0 0 0 3616803.901 0 0 0 0 0 0 0 0 0 4586365.765 0 0 3947540.122 0 0 0 0 0 0 0 0 4471205.112 0 0 0 0 0 4417780.228 0 0 0 0 0 0 0 0 0 0 60059606.96 55611946.57 53003340.06 32625602.12 48178302.53 48904802.46 0 0 0 0 0 0 0 2984512.305 0 0 0 0 0 0 0 0 0 2863141.638 0 0 0 0 2837133.566 0 0 0 0 0 0 0 0 0 0 0 0 2978389.079 0 0 3448429.374 0 0 0 61054792.96 61111919.43 37308107.06 40598997.21 42108779.55 40962522.99 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 49918243.83 48418245.82 48819019.83 35754398.25 31761236.52 31009625.08 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 49418645.12 48505082.89 54599841.47 6358132.357 464.312_243.3 - - - - - 464.312 243.3 4 464.3198_266.5 0 0 0 0 0 0 417821.2785 542511.5796 306832.8243 210364.6571 311769.8587 285289.6901 701506.2298 648913.934 337218.9736 413609.0854 300530.6639 368993.2209 777717.6973 318139.7133 327546.0323 224398.3767 355203.8848 301560.7401 131505.0506 130988.6684 448187.6328 777399.0212 323725.8302 547353.7932 317815.1721 764975.0554 377231.6314 481579.9429 470221.4889 578217.2234 309427.6877 287422.18 249599.9311 445544.8701 348498.0029 305737.6198 259233.0379 0 35176.42635 60047.57437 0 0 0 0 0 0 0 0 0 338382.1909 240713.8989 307086.5185 270566.0675 337787.9597 308493.4642 145803.255 211638.7518 490454.1135 499915.9531 517740.2936 415399.7045 508914.435 445216.8293 534031.3575 604494.5895 340421.4402 179732.8405 100986.2807 344682.5128 531477.0502 252932.5213 542344.9702 488847.2881 336964.6456 495817.5532 427040.3197 264730.1849 338405.7698 336922.2468 532557.7853 269261.6576 347796.6564 288752.9605 227722.7975 399347.0253 340475.0875 70936.82808 57181.03528 0 0 0 0 0 0 0 245692.5576 280676.8529 543693.8936 465958.9587 490028.0558 0 382575.1854 283409.8653 372100.3399 384205.8692 289540.4193 282976.4915 303921.4163 382262.3256 303953.0768 356240.8336 272604.7979 284867.2677 349017.1427 165976.1206 167586.7188 344384.5028 868219.0335 306341.2285 441971.566 242804.3068 342874.8436 338835.4118 474522.6019 303620.8122 360050.642 474924.3153 560490.4474 337229.5797 332673.1973 307760.5022 327315.0903 289007.2981 368000.9915 124034.6951 137589.9669 0 0 0 0 0 0 0 0 0 244657.5503 246674.0635 296497.8399 359661.5446 447133.3363 419489.3287 338409.9992 339545.2096 0 389460.4141 320424.3956 303380.1533 371289.8093 451278.9722 674026.3334 373229.909 215602.9754 218603.7488 207258.6163 822735.6722 185478.8791 372838.4572 213102.5097 0 441942.5776 236436.7934 0 0 479449.8311 326316.2821 208706.1838 239016.6219 241111.6936 494269.2328 0 0 0 0 0 0 464.3198_266.5 - - - - - 464.3198 266.5 4 464.3275_237.1 0 0 0 0 0 222672.4208 199797.9076 427384.4125 209772.2447 252102.053 165116.4164 152562.4824 336832.1075 486098.418 123661.6049 82067.48271 203658.8504 179600.0393 655084.5575 530524.4618 178335.2854 77357.83996 401595.9566 158595.4208 0 0 551688.7399 172575.3335 123268.7173 130298.119 157385.4521 159833.2516 329899.1277 264707.9547 509572.124 142879.2891 108733.4399 177626.8354 330449.7965 496166.6725 102294.4654 132058.1304 271527.6075 0 0 0 0 0 0 0 0 0 0 0 0 192888.3647 153050.9496 171099.4926 172568.9315 198453.5342 164113.2188 0 177463.6047 130948.6552 125699.4168 136328.347 300218.1151 309254.8466 160222.0322 354338.1552 160146.7707 292363.8254 0 0 153733.8223 440732.3316 135217.4873 171726.0028 399041.1423 124057.7127 108016.9792 111891.441 154174.3529 223814.3169 158841.5691 160804.0545 169581.3846 160849.2114 892591.9842 0 182643.9371 184033.0971 0 0 0 0 0 0 0 0 0 0 0 196583.801 223148.0043 203073.2991 0 222750.7257 154800.4174 232378.5096 158530.7804 0 127594.9764 151312.4773 138460.3767 149015.4512 266701.1673 153232.0426 180593.1075 312046.8464 0 0 165404.3451 203883.219 430699.796 203830.6787 0 133067.1586 185528.6717 202201.4678 186494.5226 190905.4518 168935.6079 162665.3351 360006.3297 190602.0391 317037.2553 179719.2789 0 403876.5782 0 0 0 0 0 0 0 0 0 0 0 0 0 152040.7629 421305.4432 0 0 198276.6122 0 0 76263.05245 0 0 248717.8496 0 173528.1311 0 0 0 0 131460.7958 0 102003.3962 303797.2472 0 451328.4114 182870.7251 0 0 0 183278.8313 0 57738.31654 917191.4359 191322.1126 0 0 0 0 0 0 464.3275_237.1 - - - - - 464.3275 237.1 4 464.4651_20.2 140402.6903 0 0 0 113709.6583 104473.1949 243329.1857 170840.6569 124952.6218 157723.8371 167687.9324 102178.6629 99495.74807 170253.1345 172408.5986 125712.8939 1045058.377 175147.592 162441.0309 153488.0853 166623.8294 140109.7972 132105.6725 172429.6064 109414.7028 106003.8088 161389.0811 130456.8248 161904.7257 153345.7187 187926.5516 245721.8117 143529.8929 173699.0992 168682.0676 100913.3369 157633.2087 182016.7776 165329.8564 139428.5212 171852.6746 118648.7356 147468.064 150973.9269 98810.39206 227840.8345 0 0 0 0 0 0 250326.4066 103422.238 242569.4087 194842.7703 300150.5537 238577.3759 218352.2998 31594.89159 263241.7393 248608.4908 147710.1777 331950.346 136504.7332 259963.0201 244025.8527 147100.0767 189886.2735 304406.3519 227467.1164 312534.9151 261899.9759 219341.9936 194804.9257 206995.4769 326499.5756 171983.4801 277098.6 184086.8739 359364.7509 219335.1128 220718.1612 261156.8454 240398.5044 0 234759.6577 413596.0747 240443.2298 217954.358 292470.3918 300054.222 215285.7397 45222.39102 0 0 0 0 0 0 376024.8983 169108.5807 222921.5964 188858.265 257894.2901 252974.0312 689060.6439 350214.0187 326746.3376 0 154571.5975 152769.3485 171661.3855 108989.9815 257184.4658 245825.4454 354812.5456 109765.2507 180765.0774 232034.4414 340955.6391 251985.4943 239198.5875 228547.1032 206408.4549 148486.6042 219719.8355 205676.2054 0 62540.64985 235029.3419 214529.1018 227231.8 323467.6905 105276.5612 327225.0457 246921.9891 390199.4179 187272.0295 195215.106 0 135018.7053 0 0 0 0 0 0 292916.3545 177418.1782 210251.9364 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6210997.461 1009674.01 0 2659428.008 2831176.163 2793348.315 5799451.387 0 4492408.939 3324442.242 4445960.977 4440363.483 0 5118833.906 0 4184438.574 2044183.514 4516281.904 0 0 0 0 0 0 0 0 0 0 0 0 2866738.365 0 0 5337191.785 0 2464771.212 0 4440777.113 0 3165288.626 0 2131064.507 2061863.921 0 1892261.92 0 0 4409087.201 0 4910562.247 4240529.209 0 0 0 0 7312965.821 8520180.57 1872398.781 3752438.155 3461734.923 3624529.404 3539683.421 4466296.624 0 0 1244143.232 0 0 0 464.9064_42.5 - - - - - 464.9064 42.5 4 464.9385_25.9 0 0 0 0 917039.7626 706764.0086 1072138.99 0 1336820.162 1416194.682 1678843.297 3880345.484 3954048.33 2271226.281 1445525.042 725518.1181 1013721.77 215261.1773 829169.1799 954567.3679 0 0 3324633.43 1323128.394 862645.709 601590.4507 3572943.007 1563951.502 609881.2856 980878.3053 1555578.275 1295990.195 2041502.52 1011185.837 230979.1523 2939995.782 3071809.511 3175934.869 2146765.991 1161267.512 1380909.207 1039894.998 0 1271592.488 212065.4398 2133702.273 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1126842.065 2546668.562 1055887.659 2868266.99 991802.9933 2422058.481 898718.3754 799295.1018 1343022.089 1723531.752 1908597.755 1720874.358 0 0 839867.5525 712891.8764 1664987.734 3555830.485 691708.1388 724208.1122 3013286.887 2131721.357 949569.7699 2030541.755 4814569.72 762166.6028 4366657.201 1670404.791 1680725.59 2058938.759 2299752.79 2500891.686 792275.3161 0 0 0 930693.5825 464.9385_25.9 - - - - - 464.9385 25.9 4 464.9693_20.7 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 35311.76146 130660.7182 667736.5994 912664.2783 310225.2544 329420.2426 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241139.6586 204226.4994 271537.7328 149589.4571 189107.0897 235878.5645 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2538218.486 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163077.1731 179207.7847 267251.8539 271790.6371 278097.6916 283784.8934 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280564.1435 280369.2247 418048.8605 0 464.9693_20.7 - - - - - 464.9693 20.7 4 464.9826_20.7 1413690.373 0 0 0 507267.6441 526716.9256 536537.4619 571272.8127 585557.5586 602282.7966 570949.4982 0 0 563830.2353 544410.5211 541402.3595 0 498054.8802 546245.733 539672.2757 667972.1686 616912.4944 0 558375.351 512745.865 541299.497 0 611496.1269 654719.4462 565558.5065 568359.3571 540208.1123 0 553429.3416 562125.7539 0 0 575350.0419 541908.2889 480101.5229 549284.9346 1676205.659 577326.5198 556605.8442 465004.9789 1062993.041 0 0 0 318387.9569 0 304769.6896 373211.3329 376138.4365 487391.2986 425228.6723 585760.1766 438836.194 452157.8825 419642.3889 414853.4296 495715.563 529291.6481 693387.4706 534962.8219 1034680.161 639645.8192 275004.3553 1377677.105 681731.3513 608881.8597 820922.078 699561.897 778947.5838 678402.362 795129.7532 582465.5732 514803.3448 621533.0222 809520.2715 694557.3091 660336.1293 644226.3137 954314.4746 603412.3452 0 604008.0101 630532.469 508378.9039 647459.309 711407.8553 634838.2341 682939.8741 810397.1131 674412.8759 497513.6614 884228.7534 923986.8806 542474.0226 659322.5378 614895.9593 495177.7779 605397.897 513069.053 0 534092.3697 712112.2033 649607.2889 723992.3127 0 1234923.888 507816.6393 480094.5159 624445.8661 587821.1922 713131.5793 663154.1306 628955.6417 453873.7828 454624.1276 705615.5203 528057.7337 0 1058279.687 737471.5462 472380.1865 501813.1801 562613.5297 0 451608.0357 750828.5247 546566.2393 0 661997.4366 511714.4389 634338.3674 732489.9152 711787.8246 668941.8043 799320.3468 697408.6677 587919.2765 747535.3447 462391.7028 270961.9952 468013.7066 1608318.911 1804187.815 565352.4669 512123.6724 596716.8532 587078.7698 534192.7768 576988.8001 529550.5771 579299.2764 775742.8849 595488.1575 719764.9423 576654.031 707711.7025 569421.7762 646948.532 517633.8878 571892.9002 546953.1255 582971.3714 544109.9207 546324.0085 625069.6137 541124.465 520696.1694 584131.4031 596961.7113 651935.4764 561035.7083 603544.8977 492229.7895 0 579544.1346 547991.2464 633027.6333 533213.6033 597330.4237 586813.1829 605697.5766 593873.6484 402331.3487 370818.2337 375948.5951 537972.6612 464.9826_20.7 C18809 Temefos;Temephos M-H Unique NA 464.9826 20.7 3 465.1212_284.4 1027542.528 668361.1592 552362.3636 557099.9647 987044.9144 1922002.429 1672764.724 3767505.144 2626051.879 2752315.477 2824834.235 2465917.086 1777662.7 2148947.191 1177556.871 2505650.603 2844874.675 2481734.593 3952702.092 3040321.123 2959008.627 2969937.04 2722269.864 1988008.516 1891656.891 2162758.564 3304130.726 2551066.386 2192815.908 3146494.293 3470045.719 2612277.743 4252201.317 3096894.854 4412031.594 3254118.634 2562920.08 2306572.913 1736499.945 2864691.191 3980424.811 3379654.861 3129431.176 3083793.51 2686429.769 1637493.876 1275331.103 1477172.904 644783.3305 116012.5787 814154.8531 1241485.581 1033727.851 1626905.426 3432613.426 4164919.534 2544810.834 2824261.047 1868459.683 2251478.831 4379770.842 2440416.539 2996108.676 1600992.306 3101721.084 3160312.486 2732130.472 2167415.557 3392585.17 2462664.756 3936470.2 2153731.106 2868249.973 2361306.862 4311470.062 1431926.125 1438751.785 3788242.066 2263137.094 1767254.954 1175078.95 3606017.186 1544808.802 2262383.756 4129299.918 2096070.693 1357640.888 2570011.907 2221181.079 2215204.785 2242160.287 4476909.751 4266822.866 3221056.834 661047.0627 957741.9608 558856.6079 354818.3314 288642.1931 828641.9743 1982676.774 1937230.056 2691820.044 3434712.99 2302884.832 2896539.688 3249998.229 2072245.756 1305917.659 3752878.606 2059461.82 2837798.158 2344570.256 887637.7033 1848859.845 2430723.486 3129369.547 4973506.423 1312989.556 3756590.334 3304929.609 2862683.8 1069636.998 3157400.811 1453117.91 3710711.69 789371.7927 2034087.252 2663991.289 2339080.552 2697403.213 2470178.475 2638268.702 2812030.962 4582332.632 4485436.138 2434766.593 3672410.863 2438547.712 3738223.228 2969801.707 3523509.816 1789151.439 2255635.001 1103661.761 147297.1014 379890.7425 102277.6902 848609.1657 1871018.08 2201565.822 2097561.163 3103644.211 3493179.29 2491028.379 1744947.416 2711754.379 2504142.319 1321376.464 2083320.301 3228531.892 3682472.373 2198660.798 3309646.79 1972102.766 2917148.428 4921900.051 3450987.407 3231784.71 3785454.536 1832111.773 3517815.935 4291307.54 3462899.018 4874421.13 3502582.695 4102492.838 4418719.475 4217852.022 3038771.859 2219234.939 3212422.792 4223084.1 2927761.198 2339949.533 2835399.939 2507817.898 925831.9377 173797.5879 928240.5532 187476.5277 465.1212_284.4 C08600;C11315 Silandrin;S-(4-Azidophenacyl)glutathione;S-(p-Azidophenacyl)glutathione M-H;M-H Multiple InChIKey=CRPGUMMYQABYES-UHFFFAOYNA-N;NA 465.1212 284.4 3;3 465.1661_180.2 0 0 0 0 0 0 0 0 0 102066.0479 139980.4678 103871.4964 56065.01853 79558.00694 0 98282.74162 0 90005.37444 89252.38294 0 173924.9782 0 39537.28799 88656.5676 0 0 50655.59688 137095.3853 61525.15892 0 187450.7826 200087.884 0 176642.3254 160766.4951 25703.01668 0 286432.2935 111982.34 104382.8382 0 29004.23525 61898.88504 109558.746 2105886.679 0 0 0 0 0 0 0 0 0 65417.34375 187255.1807 111448.5322 23366.01832 90437.11419 85488.10388 28361.32385 0 214744.8777 678784.291 157213.6503 123613.4926 232557.8553 199221.9874 152646.7028 158085.6285 0 29686.84259 0 0 132815.5586 172785.1252 0 104165.4287 52958.58678 0 107644.4384 0 0 3358.087419 0 0 0 173121.4015 0 252853.9867 0 0 0 0 0 0 0 0 0 0 0 0 0 0 101278.7977 155935.8221 123045.9612 0 0 0 1172825.113 161781.9117 70395.68255 133633.235 142078.6863 108203.9597 0 128251.1106 85039.11721 1276975.911 0 0 97420.04695 0 0 144038.1358 0 115829.6964 112730.1263 0 0 101748.2893 0 0 62664.94329 0 186434.9129 0 81021.25599 147876.7086 0 1282649.138 0 0 0 0 856382.1898 0 0 0 0 0 0 91852.70644 0 103644.3184 0 50563.38688 87001.87617 0 100176.6309 115901.8931 0 104092.5864 136998.0158 138395.4128 1771105.057 0 0 0 0 0 0 0 101184.2509 0 78794.44242 0 0 115664.488 105108.5623 125931.8903 0 259223.1442 264981.8156 73907.89489 0 0 0 0 0 465.1661_180.2 - - - - - 465.1661 180.2 4 465.246_41.7 3008040.24 4964060.057 3306918.347 3450331.743 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3258776.592 3253575.293 5442747.08 5148637.242 3446308.109 3331022.162 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 2720938.915 2886607.93 4529877.945 4573511.995 3265143.861 3256573.028 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379761.6651 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3422083.271 2950414.435 4311714.53 4502253.289 2779630.924 3068794.203 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 2628336.129 3160396.641 5477647.992 3076213.709 465.246_41.7 C11135;C11136 Androsterone glucuronide;Androsterone 3-glucuronide;Etiocholan-3alpha-ol-17-one 3-glucuronide M-H;M-H Multiple InChIKey=VFUIRAVTUVCQTF-BSOWLZGZSA-N;InChIKey=VFUIRAVTUVCQTF-SDHZCXLISA-N 465.246 41.7 2;2 465.2828_170.7 1841473.827 2581577.874 2031204.456 1771845.584 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 1951786.881 1996358.995 2921980.673 2319531.306 2099723.475 2195169.711 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 1998972.386 2336274.259 1855149.069 2211537.151 1888603.28 2121757.605 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 0 0 0 0 0 0 0 0 0 1683279.856 1574993.172 2247491.785 2425768.339 1448699.825 2012092.031 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 1827214.518 1976001.418 2529273.171 2213185.931 465.2828_170.7 C17233 Hexahomomethionine 2M-H Unique NA 465.2828 170.7 4 465.2965_260.4 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 436978.6513 286261.5948 0 0 0 0 0 0 0 0 0 0 0 0 0 103890.0729 159933.9877 0 0 0 0 0 0 1384786.241 0 0 0 0 0 0 0 0 405279.9008 0 0 242534.3559 0 0 0 0 150089.9456 0 0 0 0 0 0 0 0 0 0 0 264329.4001 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1492277.854 762424.37 0 0 0 0 0 181560.4589 0 0 0 0 0 0 0 0 0 223769.2759 0 0 0 0 0 0 0 211365.3528 0 0 0 0 0 340905.2137 0 0 0 436589.2275 165419.9784 420951.5214 234432.2295 0 0 0 0 0 1445810.641 0 1061211.477 0 0 0 0 0 0 0 0 371401.5204 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132267.4729 0 0 0 0 0 0 0 0 0 0 0 0 0 1013855.449 0 0 0 0 0 0 625638.1453 465.2965_260.4 C08971 Propapyriogenin A2 M-H2O-H Unique NA 465.2965 260.4 4 465.3046_298.8 994394739.2 589822958.2 464773949.1 667945162.6 406178571 252542214.3 316736596.8 413904751.4 384542533.5 549814680.7 390610648.8 536916332.7 382034286.7 552920314.5 493947447.2 566702048.2 539276751.2 438093144.8 397622788.6 666151076.6 614658189.9 616677592.9 789774970.6 670428613.6 1976537932 1382638952 798358752.5 606189750.2 601504878.5 523948235.4 717963220.2 654313818.9 807749836.8 664022001.8 795468884.3 888348425 817044877.9 841701926.9 817338543.6 860672543.4 577493202.8 818721636.8 771961748.8 788175414.9 1837828755 2245442419 1620356893 1523415807 1248459799 1049732428 1061664027 1101261527 1419874005 1208823473 933602444 1419015061 689824361.8 745708925 761341822.1 801559069.2 580664115.3 764104052.9 641764289.8 511161903 550310109.8 593302311.9 620541809.5 624046460.9 685443108.8 262937803.4 670503969.8 298249667.1 1317447312 15426350.14 574930445.2 687565636.6 556842054.3 622970013.7 471643626.1 769985303 513518987.2 528191325.6 443566145.6 620364834.7 549342287 666541325.1 580543285.2 592576318.4 666431228.7 462949926.4 724153333.1 804890093.5 1512868812 819041383.4 1415336070 1496554883 1612576592 1071867307 954470103.2 957505724.6 1227313484 1276266829 1082925022 854792381 426723087.9 512940613.2 657948090.2 614314133.1 646791694.7 577815381.1 354795725.2 859106848.4 281250961 163105702.3 291433319.5 582225366.5 682566505.3 933905222 550340670.2 739687018 2007463532 1340030880 463765915.1 683026134.5 689628888.5 667849034.1 731844340.7 672792861.3 622359718.9 636875780.8 542393970.5 599137776 498635685.3 639896238.9 737754487.9 782628527.1 750978618.8 786685663.2 779494348 747586649 2090281465 1984516091 1361282015 1350064254 1274869161 854799410 846468670.9 997728491.9 1009179515 1045877825 1146193724 457100567.4 1590966404 466040311.1 149551023.1 460798759.8 233644765.3 440328180.6 357855277.2 373298733.2 559731543.8 578710050.7 323445620.2 549808817.4 518613885.5 434469234.2 613387650 1831355757 1826707624 559614587.6 745764050 728670347.3 770026321.9 748458640 292943260.5 877140943.9 888530712.8 865819834.1 790278653.4 795415807.1 777696000.6 791016480.7 834363725.9 772357957.8 694840574.3 1482252625 1946798312 724169650.8 1442920288 594474446.2 1240768569 465.3046_298.8 C18043 Cholesterol sulfate;Cholest-5-en-3beta-ol sulfate M-H Unique InChIKey=BHYOQNUELFTYRT-DPAQBDIFSA-N 465.3046 298.8 3 465.4634_20.2 228982.7388 0 0 0 169139.745 0 263389.5157 227488.287 232779.1699 241938.5893 171904.6348 135866.8937 174848.3765 216768.2124 224923.0337 196437.355 217681.9732 248319.7754 230687.3479 226959.9428 201242.4898 238074.4151 191712.0235 232423.2625 127378.6176 158881.8112 214973.0226 203689.1928 225682.5765 218510.542 240245.5272 248681.5847 201742.0945 211439.3523 244933.1382 161208.9375 213748.2598 240430.0243 228004.3142 214053.8732 232575.6843 211896.361 183765.3067 231736.0815 500477.0889 0 0 0 0 0 0 0 148834.6804 162679.6438 208437.7164 169361.1166 239836.0839 227531.8083 239275.7936 160522.0618 211757.4475 217305.9576 153902.4995 272939.6442 210793.8543 263957.3107 256193.7303 183251.6284 232041.5481 279057.7312 309365.1467 291157.7021 247384.3041 197282.7656 189505.4764 290546.1145 288400.9146 226842.8325 219501.1281 194846.144 257945.3561 237673.1953 229848.1465 243961.5362 236321.3346 130219.0685 254568.5789 263460.2576 254626.9517 274087.6423 257121.5038 241015.4795 201522.7524 189378.3387 0 0 0 144743.8994 235123.911 204634.1429 216146.1374 213303.2951 215270.7846 245555.7771 208894.6142 334504.5711 247693.597 317629.8561 304424.0383 58480.2578 273348.0683 206491.3443 193817.3744 206282.1445 198122.4034 233863.3399 227739.0309 238553.2712 217359.3067 226147.2793 271940.5517 220518.4769 222201.2398 303432.7093 169942.3657 158578.5808 211332.9614 222099.8 171592.8954 166433.0545 274634.8684 223225.4341 221254.4684 263426.5613 249318.5298 212906.0682 240051.7993 261905.9125 280926.9797 273350.9124 228034.8179 182434.9448 0 151416.6469 62553.01809 0 0 0 228793.7641 244356.8668 228295.6505 257823.0128 265491.5228 261929.5022 201584.9682 234422.6514 268755.082 214335.4571 275826.2623 219097.83 210641.2838 178797.3882 213260.7515 190199.9206 246870.6124 161239.7979 259005.0669 226913.131 211195.9181 258053.5682 175138.1845 200913.6331 273109.205 220399.4314 223118.1152 173085.5498 226081.9929 237023.0078 202594.8174 218935.5872 189609.9101 263972.7846 240448.8096 188486.4098 263292.5037 196208.5941 226330.0331 0 0 45834.19074 222083.6653 465.4634_20.2 - - - - - 465.4634 20.2 4 465.4875_284.4 1229129.443 451418.8576 765854.8285 431638.8542 2000598.138 1748872.437 2800384.628 1564011.759 2291136.4 3036722.377 3561377.581 4229840.068 2746746.325 2952114.927 3309831.608 1523702.806 1786866.965 3153416.387 1684711.333 2796585.826 3333957.605 3431877.383 2492376.282 3271637.828 4216953.779 1824066.488 3024373.767 4024320.276 2121783.325 2812910.462 1165346.316 4400355.613 2828945.231 2993786.102 1923148.235 3383225.884 4276957.628 3549121.588 3599909.789 3587358.423 4133902.296 4001023.827 3043744.754 3601572.891 1496718.696 2601477.194 964049.3614 834035.0134 218567.0153 590388.0937 613908.3634 334820.5221 931049.1397 1464106.51 2716654.043 3955349.097 2598593.073 2119337.869 3498820.228 2736279.546 4018475.493 3531506.587 2994041.19 2010461.483 2677798.85 2014458.44 2574043.508 2591608.571 3054274.831 1613211.407 2545453.059 1814522.738 2079948.145 2580832.878 1622364.086 1502476.649 2832402.568 4813026.972 3549329.205 2273633.631 1383997.671 2545850.72 3570559.224 3284967.311 4008701.351 3447880.76 2611833.108 3582830.769 4288700.114 2736279.546 3890658.877 2971221.913 4285032.846 2875946.926 2461428.645 1132148.232 424943.4853 750684.4862 320490.2219 102546.7017 1975867.504 2123034.21 1866368.892 2646132.708 4075014.418 2746561.743 1805015.376 3426739.282 3209321.766 2200040.656 2268694.803 2806889.705 1366240.233 3178997.372 2589417.248 2432732.963 2835916.894 4239600.286 1577017.422 2922330.359 3630210.752 3692478.585 3396168.675 1920152.162 3293788.577 2768988.622 2314775.563 2181077.397 2445995.646 3057311.147 3027903.105 3991206.214 2231734.151 3282945.985 4132992.829 4112844.282 2893257.725 4618785.432 3466797.963 2233319.283 4162360.513 4850347.391 818326.6444 763023.3562 700213.5801 702004.7652 172858.6123 0 1205277.623 934613.141 2424876.772 1637304.662 3345167.256 2631212.309 2908872.345 3720829.862 2933061.959 3546135.889 2904544.893 3779902.648 4453421.505 3612053.007 3088382.911 3006134.267 2949636.804 4565506.143 2272951.153 4020575.82 3063363.964 2840017.881 1771258.054 2462051.698 1534831.151 4219925.808 3169059.073 3020480.804 4282452.142 4932016.518 3514034.065 3506870.916 4517332.941 3438550.845 4055785.086 3257995.369 2829916.021 2101892.194 3387094.419 1312760.109 2073660.744 901522.2342 774803.9643 465.4875_284.4 - - - - - 465.4875 284.4 4 465.9442_21 201743.1142 502192.6318 0 1294776.687 0 0 136758.0981 133099.2842 0 153401.1788 1141593.295 143019.8961 200559.7041 281136.7203 172415.6129 187040.9384 113229.5653 169612.9472 107416.1334 159245.0486 133919.7056 0 155669.2375 127584.4032 0 0 301367.2692 286375.5011 128552.1572 133822.0235 162728.8983 147010.0734 0 254279.8736 113457.5261 985248.9977 0 0 96840.13421 257947.7542 323324.362 160378.5923 147434.1539 193410.8882 0 0 219311.8539 223693.515 0 565521.3747 2182450.948 343022.14 402426.3708 342753.4325 184076.934 151263.9148 133949.9756 183125.2615 145250.1389 140015.7594 171922.9741 231520.0676 483996.265 129777.063 144645.1858 282972.8666 146471.2414 136634.884 207179.6428 169288.9901 177325.657 162237.5841 172764.1298 215415.3122 331923.1461 296816.7225 163588.7063 132413.5752 162358.9359 104125.2443 174965.7981 141173.6577 148142.7178 1216584.037 120412.3885 296871.6197 149545.8479 135865.6003 181284.037 232229.2171 128934.4626 149746.6563 493201.8459 191803.3593 551144.0766 243814.5211 392808.5189 1392192.021 391129.1704 185224.3056 196799.561 141404.6709 158959.6475 137666.453 268045.1033 110626.9044 272337.2577 101824.1244 101277.6358 0 106077.4877 108098.037 0 114635.1082 606945.9296 271747.0128 123091.5616 138694.8818 128537.2072 126674.6152 274050.892 159131.8798 247008.2402 163729.0872 163053.1916 290997.3143 164518.563 416664.8667 0 0 0 127424.9897 190594.5414 556009.8402 87519.52917 79893.20468 238566.6826 1031458.028 161355.6943 916473.2262 451157.8867 117210.525 205723.3692 273846.0752 841447.5717 1442269.572 318265.1227 288925.5594 150640.1046 139747.6427 153804.3316 280855.4512 121876.7878 115200.003 159116.2823 579679.6511 131639.1687 191363.2877 143478.6195 1293337.044 194705.2888 154719.0325 115234.95 273099.8663 156011.3134 147620.2242 113770.9728 155188.1586 160389.5703 146564.9754 118671.1562 170197.5343 158218.6751 357381.5014 235447.4648 277472.0455 152091.1667 353469.3318 995612.3465 212145.0035 133791.4508 166611.6637 162382.6914 172115.0634 173622.7245 145331.9525 185031.7949 464633.9808 142378.1675 832438.7082 118576.9511 465.9442_21 - - - - - 465.9442 21 4 465.9819_20.1 0 0 0 0 0 0 102812.2645 73696.72102 0 87412.78404 37969.86527 0 0 123051.069 88685.98897 0 259261.854 331935.7043 116955.3379 770143.4455 146881.5713 184312.651 0 112211.8383 0 0 147071.693 0 119847.632 0 178813.4364 114687.6206 1135424.795 373839.9901 124624.7274 61704.16134 0 0 68408.81652 0 172535.4099 199900.7261 47255.48055 101590.2168 0 0 0 0 0 0 0 0 0 0 118725.3138 113891.0414 136487.1655 808924.2233 325221.9867 114465.0325 723901.0305 121842.1176 0 142607.8219 1020825.443 129354.0012 126406.005 207292.6787 123855.9849 135337.8321 162119.3496 141217.383 113789.6893 100930.3537 704401.5525 129365.0373 124293.6009 131836.6784 140364.6736 126073.3447 139515.3425 137923.4381 133684.4407 0 141592.3859 293560.7011 152182.8974 148451.2238 114033.3849 0 144057.9459 134474.7623 0 0 0 0 0 0 0 0 125398.4893 108943.4146 134522.8955 133527.2788 0 211503.8669 113354.5119 163674.1171 146197.925 0 167570.3151 112190.6984 259516.4629 148638.4066 125910.1332 156406.6581 141377.7297 157323.3308 150726.2175 105614.7453 89711.19347 89484.12777 92648.39825 147389.1383 98881.98941 618097.1614 155638.1072 1132434.626 850411.4223 0 294786.2508 112037.6935 0 151837.4016 0 168208.3778 139934.2212 194347.2487 171120.3531 0 0 0 653846.5815 0 0 0 0 0 69094.32548 376609.1566 122110.394 68749.30183 79165.42465 93807.55273 70895.97312 129607.7109 67220.85135 561803.9128 279268.8792 109436.8674 832382.402 437880.1404 71887.6489 62610.70266 212781.0694 65809.1189 194532.6533 84507.09188 84448.94663 129500.1849 0 0 69338.45002 719764.4603 0 595999.091 690091.144 0 0 0 0 378367.6229 36430.80425 71103.32934 329471.7438 101244.1591 148276.1837 0 0 0 449943.5695 465.9819_20.1 C00458 dCTP;Deoxycytidine 5-triphosphate;Deoxycytidine triphosphate;2-Deoxycytidine 5-triphosphate M-H Unique InChIKey=RGWHQCVHVJXOKC-SHYZEUOFSA-N 465.9819 20.1 3 466.1237_279.9 0 123141.7258 0 0 0 114114.8079 106190.3973 103942.6268 106920.2122 116262.4853 98032.189 129197.9783 165505.8362 72999.51383 78793.05276 84400.73975 56387.51345 178634.3483 98963.92016 106957.778 145089.061 126692.1899 138792.9557 114802.1141 135267.8237 180723.4527 119620.9189 163592.9452 129147.3139 122202.5803 119965.6841 143162.0828 91632.40696 77663.85391 100944.0342 160212.7629 214798.863 186724.8394 124330.7334 164679.3882 118899.5069 127223.3014 152297.2496 202037.359 147320.2729 82089.20619 202820.0626 363159.626 692592.7008 833048.3372 200575.6447 0 120810.4165 222955.3175 218167.7444 217811.5165 135755.7591 231366.0286 108815.9229 98482.06808 86971.60628 63226.4608 204063.8786 114283.6966 224757.5548 78575.50136 185368.4056 100209.6517 158334.8466 194453.0285 159582.0499 76655.60339 61505.77457 145536.6087 111457.6084 177753.73 199257.4392 124117.4935 204971.8946 105017.9168 79376.40554 91084.45616 109565.2998 89400.89391 312872.0266 114060.7499 136235.3279 92628.65136 207666.3245 116593.7006 99018.03283 134480.1549 167580.5428 302176.6694 156769.5536 202817.081 139307.4892 115542.0181 142257.7584 93626.91262 308822.2579 319402.2138 148115.9429 79666.42026 66827.01421 158700.3576 317102.078 171080.5168 123281.4986 177530.5947 115394.8808 146186.4372 135192.9361 227975.8559 222929.1561 188316.2086 72796.66643 224267.3258 73219.12898 131083.1223 167716.4218 281230.6602 104135.2506 175890.3476 107864.4022 162817.9741 144439.1811 85816.0928 135958.1618 21996.38068 22228.23348 233590.4835 216304.0739 29786.3003 103712.788 145950.1257 191854.7504 95083.51668 148308.2247 121358.1236 357084.4243 414543.2326 95727.79993 377511.9934 0 0 117709.6052 175278.7871 152020.6345 173558.7288 71990.49318 73159.36413 134600.736 116546.9874 227056.2317 58560.67845 130802.2105 218872.915 86969.54996 70952.17462 98372.14227 217419.757 132650.991 58545.427 148398.7207 101728.0708 90491.41425 152591.9537 90145.81645 102934.7653 99753.92343 147443.9801 72703.9559 299855.3567 319818.5865 332930.8661 109531.9315 228558.8043 194972.6764 263189.6564 221602.314 93924.21008 156357.5361 23221.85416 135618.0076 333914.8895 390412.3521 256990.858 492051.6595 367749.616 23953.4661 466.1237_279.9 C17353 Nocardicin D M-H2O-H Unique NA 466.1237 279.9 4 466.2501_42.2 548515.6745 1017505.262 682800.743 600164.8633 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 731013.4691 1170404.599 1111955.804 590969.0395 621816.6065 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 0 0 0 0 0 0 0 0 0 0 0 0 0 539030.5114 604248.2177 964312.8547 948147.9993 602075.3411 478176.3117 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368389.5265 863648.2539 1028505.458 563565.6837 550237.0792 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 458563.901 0 907410.5505 655587.0611 466.2501_42.2 C11135;C11136 Androsterone glucuronide;Androsterone 3-glucuronide;Etiocholan-3alpha-ol-17-one 3-glucuronide M_[-0];M_[-0] Multiple InChIKey=VFUIRAVTUVCQTF-BSOWLZGZSA-N;InChIKey=VFUIRAVTUVCQTF-SDHZCXLISA-N 466.2501 42.2 2;2 466.2719_209.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 83365.65316 0 0 0 214184.1295 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94040.48455 0 0 0 0 0 0 0 83044.62679 0 0 0 0 43264.63935 0 0 0 133106.9189 0 0 219315.0494 109532.1257 124922.9161 112213.5594 0 143785.7393 0 0 223046.3291 141165.8158 0 135278.1991 319084.8196 0 189248.4828 140352.4546 0 196336.7675 100314.9577 157592.5516 0 77104.18759 0 0 0 124110.5973 227582.9773 138542.7648 0 0 0 0 0 0 0 198494.7157 361925.27 0 108843.448 0 0 127355.0079 0 433484.2892 154398.2107 129460.0296 257259.5261 0 226501.3365 0 0 139442.768 96090.47577 153283.5193 96699.47577 163417.314 138879.5624 186192.742 153209.0763 158107.3375 86330.19814 178871.7199 50097.51957 120675.324 120355.4145 270851.3383 76941.91838 0 0 149179.3888 152747.0089 0 100364.7616 160433.0838 134444.4537 146311.9234 0 0 0 0 0 0 0 0 157426.8356 140334.8112 164393.3133 187482.1886 122419.1998 0 121486.8517 141622.1383 0 164857.5658 0 116029.5789 0 97066.3249 0 106033.5463 0 0 116022.277 0 153750.0942 175071.1207 0 367957.2718 0 0 0 106301.7982 0 184898.439 0 0 0 94507.68386 0 118764.3643 146690.6124 118816.1188 0 0 0 0 466.2719_209.7 - - - - - 466.2719 209.7 4 466.291_215.3 2806447.53 3778737.29 2637951.078 2730539.053 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 2732528.813 3479117.666 3695296.698 2398797.221 2838589.01 2023729.293 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 4560460.384 3631354.986 3042332.51 2259543.837 2722684.292 2655530.666 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 3342374.341 3531530.113 2695677.655 2664533.285 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 0 0 0 0 0 3251287.399 2844934.154 4309600.275 2277322.385 466.291_215.3 C02033;C17706 Gentamicin C2;Gentamicin C2b;Sagamicin M_[+3];M_[+3] Multiple NA;NA 466.291 215.3 2;2 466.3081_288.9 333517966.8 273028133.6 115945396.6 58368398.37 188112071.7 178291958.7 95532214.92 138426355.6 131646145.6 76409552.97 137876216.9 111224200.8 133892999.5 89710949.79 92677724.56 117208497.7 120508152.1 119361893.3 109775631.7 139488899.1 102075766.3 145047195.4 74401938.65 73117441.7 167721245.5 186647530.3 77035826.56 68809769.62 88331757.27 32244288.56 126412405 77529681.56 78722844.6 73603346.49 106343456.3 74060799.14 76674671.99 76437733.62 75735548.58 79762561.6 81409668 74126113.61 67871905.87 70668385.07 244191345.2 254253968.3 252364185.3 202521890.3 237764183 279229273.2 211044409.4 180043163.5 149474351.8 54498444.45 49312189.82 94073330.15 90926640.5 100581735 103144168 108615372 112427364.5 109685799.6 115789667.4 97957557.53 66865581.95 88215179.97 95466942.18 95201915.68 86331796.04 104315189.8 106203311.6 107603937.4 307398920.5 306227733.2 143568946.4 102892488.7 104175253 92487336 95991193.47 20521754.65 88235743.58 122518621.7 67628565.36 141611333.3 45964318.3 155665058.7 124261156.9 129167185.4 128578491 98586553.06 111031889 125986848.6 123133787.7 118518190.2 89388643.33 121392600.2 294642701.7 104255644.4 73294517.53 131940227.6 190595426.6 98751146.05 249538821.6 36008077.8 76558286.64 45726748.24 103610229.8 101449611.4 108264862.8 60685157.65 68832475.01 120724561.7 65404123.56 122376178.6 65979786.94 94141927.54 105807469.1 49636825.84 48033908.8 116491762.2 293731340.5 205201918.7 111002857.6 109001957.5 111005417.4 83509355.26 116154860.9 166859304.5 97087792.49 98435965.17 101024135.1 107524076.5 112778508.7 114219481.4 115661199.1 121262284.4 115985673.5 123974830.5 130758055 119765802.3 318837298.4 303293756.8 95087663.79 163393733.8 219375877.2 106704139.1 107802217.4 105765568.8 147064237.8 155488761.4 166880861.3 108301760 153369172.4 62795357.51 42458176.77 32800188.56 50878414.58 79337267.6 63140752.89 79829219.29 83787059.98 47534597.38 58754440.63 45614127.42 58868238.42 98521053.33 64684444.29 161708170.9 206987243.8 46678114.18 98449911.17 93607107.77 116430744.3 114726641.9 158189513.2 87195148.96 158710391 161697300.9 234287538.5 121322986.2 111983150.5 193429112.2 171906194.6 164278695.5 153638758 242124752.6 338493915.4 139118349.5 164796220 303449173.1 155913049 466.3081_288.9 C12552 Oxethazaine;Oxetacaine M-H Unique NA 466.3081 288.9 3 466.4621_20.3 240549.0286 0 0 0 0 404762.9315 223753.039 298701.5656 0 218323.0214 209006.4448 0 0 195459.3127 176912.6617 320631.3535 138394.0869 232880.518 238524.2763 222385.602 208250.0545 181721.0713 145829.243 230386.5421 89629.54099 0 222311.6729 154913.4709 168657.7474 120007.3641 185654.4017 291648.125 238090.5085 245265.907 219923.31 112105.499 0 200042.9175 218251.6069 219661.7921 204117.0652 196413.3503 0 136144.5297 0 0 0 0 0 58174.7998 0 0 102413.7957 149331.8406 182272.707 189602.1986 199362.0833 194171.7395 219941.1978 146998.5293 206125.0783 200282.3149 205934.2623 207836.4709 220748.7251 232673.0509 190627.3231 192979.9765 203531.0223 198655.7294 206955.2952 248073.7243 193475.8005 345972.0003 242375.6537 200436.3067 211122.7463 520732.298 210944.577 208044.3971 237081.9047 237081.5327 290925.1196 215514.1179 221741.861 159667.707 230209.5532 247516.1547 217464.3094 219883.5438 222090.7604 193520.4358 220834.2761 148352.4673 66537.22706 109125.46 251517.1533 513514.903 138263.0687 0 212148.3905 185146.2965 205378.664 204862.5367 181520.1654 204781.0198 227901.8185 222301.5577 217489.1105 0 191679.4601 194882.7979 168687.5564 189279.4733 204150.5501 219375.7053 240867.2617 210697.7192 198733.2371 189483.6483 225449.9674 203720.0975 205733.6179 187843.0264 190162.9188 241580.8895 208348.065 219273.7272 181209.0884 182798.5025 221090.5131 216554.0195 184477.5303 232423.8689 207231.9956 215893.3502 218597.0829 208604.7609 206545.0659 219219.2368 189548.2053 165867.7307 175913.6677 128295.913 79314.91252 0 0 0 210224.7097 182939.3217 272560.3087 239246.2208 224046.2346 256020.6822 203902.6253 257166.8543 234643.0764 223855.312 250357.9172 265892.018 231702.2316 117526.6864 227248.0069 266445.6936 281617.0414 178469.8231 267507.2234 166472.8821 213581.1294 207203.041 184925.8715 190531.6779 174881.1143 186234.6461 196835.3064 109497.7538 157718.4436 241301.821 263763.549 200223.5465 388526.0717 213187.8288 242022.2357 119542.1929 228461.002 200054.2617 146429.8254 0 0 0 202680.7206 466.4621_20.3 - - - - - 466.4621 20.3 4 466.4916_277.3 0 0 0 0 0 0 44646.57214 35423.33577 35130.12021 80855.74159 69602.03668 66978.18382 39760.56454 79055.77853 0 41937.44407 0 52449.38577 107353.7692 87524.7884 83606.85131 104818.865 94961.04978 57377.7686 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1588452.869 0 1091049.309 0 0 0 454001.4862 1727882.323 1210404.517 0 0 1663568.203 0 0 0 2213918.638 0 0 2947268.074 2132229.538 1566590.046 2099057.144 0 0 0 0 0 0 0 0 0 0 0 0 2070489.596 0 2435673.067 2645143.557 3257973.208 1624988.981 0 501735.6259 0 0 1124597.31 0 1310805.249 1545974.79 0 0 3408790.028 0 0 0 2911459.532 331774.8786 0 0 1194469.995 0 2014727.698 0 1493606.919 1272724.518 1475076.088 2138726.478 0 2432065.631 0 2128221.141 344610.673 2302619.467 0 0 0 0 0 0 0 0 0 0 0 0 1732939.18 0 949372.2972 2870134.936 0 895857.1227 0 2620626.74 0 880639.3125 0 1040369.642 0 0 0 0 0 2257094.825 0 1329647.152 1675490.281 0 0 0 0 2417211.774 3413225.529 569666.7897 2126663.077 1390241.632 1265361.298 1838356.071 1768538.308 0 0 0 0 0 0 466.9033_42 C03575 2-Iodophenol methyl ether 2M-H Unique NA 466.9033 42 4 466.9269_30.7 0 4701445.327 6247284.454 4471261.955 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 7784617.902 7950673.968 6157665.474 3171929.691 4010671.473 4445194.872 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 2424465.876 4165698.133 3757860.535 1418689.338 6578138.613 5322711.993 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 1835084.533 4008870.863 2279614.11 2484430.802 6685032.506 6387541.969 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 3891754.338 6457156.473 2911592.65 0 466.9269_30.7 - - - - - 466.9269 30.7 4 466.9347_29.3 7185045.452 24302097.38 23557184.38 23838063.21 7677486.002 6948654.144 5440855.963 6849517.869 6776578.214 7096222.783 6756049.919 6735718.865 6301442.956 5407648.051 5376651.98 5758563.463 5365631.095 5106237.356 6405222.137 6910801.248 6218772.508 7066586.017 6588823.344 6353676.68 6805899.215 7672308.108 6309307.081 5714102.67 6016692.36 4046220.205 6617808.381 4921334.471 5731718.381 8382209.805 7847958.155 6639190.697 6427501.547 7309185.39 6246159.708 4932349.118 6741046.473 7499455.39 5343100.974 4587523.249 8262083.024 7916500.863 20108265.93 23327743.76 29637499.81 28180162.28 25715599.55 26427168.53 6233094.484 6571036.879 9582781.252 6187517.532 7659169.76 7067351.13 6963979.714 7798453.085 7796136.142 7974012.956 10528847.43 5796639.089 5869031.146 5377791.681 4678658.716 5549686.369 5648250.093 7577942.673 5016492.571 6055486.183 6882801.931 6327182.521 6237600.321 6657256.105 5520257.787 6621814.538 6174826.842 4845654.907 5625613.077 5010930.772 6073368.358 6159771.677 6072792.315 8822877.836 5016978.518 5354649.917 5696178.04 6209292.611 5697939.513 5661153.962 6533987.072 6301986.297 17963854.65 21299592.23 24966476.73 25438138.68 26632587.12 27071417.15 6731983.857 6644503.263 6188570.14 6557179.59 7815642.613 5802587.66 6378845.651 6409533.323 6378579.315 7616318.874 6218778.406 6785580.388 6775338.687 5748833.847 5966620.793 5538176.79 5442821.286 5877417.292 6158301.767 6224246.933 7330886.531 7972008.147 7122103.543 7096457.541 5735881.458 6179273.932 6435947.74 5401788.979 6182844.274 4920240.806 5844929.693 5616304.31 6494279.654 5436080.825 6544499.475 5602438.279 5679799.184 5828572.341 6443011.764 6606799.796 7266924.129 6717325.657 20589552.83 22468580.64 23871953.15 24666390.43 23652858.02 25552922.94 7133838.012 6576465.228 5392549.932 5879379.161 6036906.74 6198683.021 6409076.439 6071733.877 5036213.603 6555794.421 6027217.842 6037957.311 5328586.974 7202939.284 4241094.147 6307979.162 6482094.479 5674514.433 4938596.969 6748548.862 7571803.991 6007798.637 5922317.336 8618238.051 6939677.689 6174626.075 5651037.205 4456542.395 6781924.702 6863703.624 3902693.333 6238252.756 8397801.76 6762849.454 6813796.147 7526016.985 6875173.751 7304476.692 7783056.3 20540146.71 24081877.44 25947414.44 7047633.4 466.9347_29.3 C20422 alpha-D-Ribose 1-methylphosphonate 5-triphosphate M-H Unique NA 466.9347 29.3 2 466.9808_20.2 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 251611.6536 216574.7214 0 0 0 0 311444.4872 0 0 0 0 0 0 272978.5945 0 264091.6646 0 0 0 140363.6946 0 0 230833.4896 238954.2383 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182944.8009 250714.7213 176172.6699 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 544978.8021 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218307.0624 0 0 0 0 251392.5613 0 0 0 0 0 0 0 0 164884.6888 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 466.9808_20.2 C14514;C15250 Chinomethionat;Quinomethionate;6-Methyl-23-quinoxalinedithiol cyclic SS-dithiocarbonate;3-(34-Dichlorophenyl)-1-hydroxy-1-methylurea;Hydroxylinuron 2M-H;2M-H Multiple NA;NA 466.9808 20.2 4;4 467.0673_83 0 643138.3692 482033.2142 296903.3681 0 0 0 0 149101.0917 178814.5696 0 0 0 0 0 267888.6864 0 0 0 0 0 0 0 0 0 0 0 0 0 0 65942.40298 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169272.8795 110570.8234 175193.5988 291970.3002 277258.3292 0 0 0 0 0 0 0 0 0 0 113915.1004 237408.8847 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234383.6464 0 0 0 0 0 0 0 254341.2206 253677.5155 376236.804 563703.3883 338531.8663 279370.4958 0 0 86891.08259 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 141676.3178 0 0 0 0 0 0 0 0 0 0 0 0 0 472471.0284 276651.3033 514923.9727 599743.6409 434825.2586 410919.6339 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 57641.67593 386991.5884 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197915.9192 474013.1871 144760.7366 0 467.0673_83 - - - - - 467.0673 83 4 467.2095_247.1 7636851.302 3085971.921 687074.5812 826997.6168 969162.983 804469.2923 10141738.37 10067266.92 9949208.671 8344097.791 7825556.994 7568310.842 8778417.081 6909418.887 11236780.95 8004645.506 9215629.86 9597086.022 8130950.118 10816909.3 7370028.409 5522851.467 10409890.41 8967427.307 2013666.88 2176531.301 9913435.782 8681805.398 6258977.143 4645984.268 9800337.152 9190774.406 9290926.611 9069588.283 9097996.639 5216425.072 10057773.12 9432867.702 13170212.11 10329509.83 5451998.939 7096750.873 6000581.765 5810098.385 2504209.906 1986309.952 877660.5048 848043.2961 0 0 0 0 135081.391 256595.7643 3769178.056 5383723.189 5265364.712 5891161.027 5923238.004 6209750.795 5949389.373 4989499.202 3942842.315 11347280.91 11291934.38 12304016.67 12079622.57 13359645.27 9782353.754 10105589.35 10537263.14 8368276.395 2829877.642 2801998.702 9278018.654 10241258.97 7831858.025 11151726.24 8478953.871 7841737.24 8631962.133 9040191.83 7229976.775 8945934.888 7750544.616 9047887.403 8242595.283 8985214.934 8527279.817 7424723.957 10478102.12 10146855.31 1828789.742 1940160.102 0 0 275937.0395 235450.738 0 0 0 46284.37498 4110235.351 7596794.859 8800889.921 9855392.25 8348903.688 10969948.33 8597465.635 9882563.788 7335336.907 7515970.505 5886596.296 7131435.004 9065706.338 10026683.17 9564432.934 6914287.853 7673336.784 8815289.219 2597815.574 2865071.758 10813837.48 10859335.58 8949869.09 7535645.98 9184783.222 8843322.509 9312314.694 9497074.039 8530439.196 10362918.07 9329874.63 11165314.01 9656135.022 9093830.477 10035383.98 10772579.02 9199517.28 11055880.99 1423423.325 1551286.595 0 0 722844.5321 0 0 0 1120336.37 1170370.445 4149398.968 6161209.785 5821852.631 9458179.399 7934713.045 7336088.41 4783953.88 7832718.869 8724569.508 8399929.199 4244258.934 5123035.235 7109008.903 9049634.234 7170188.718 9456186.21 9352051.085 3123507.653 3242489.378 8807298.857 8317370.76 8045809.47 11789959.36 9234843.338 9562079.308 10155939.61 9084155.216 10650760.65 16322327.93 10043632.81 6177610.296 11235234.33 10323302.9 13343207.8 9747416.166 1977185.305 2715047.085 1032587.18 0 1073426.406 1145535.321 467.2095_247.1 C08765;C09468;C13810;C13812;C13813;C13814 Glycinoeclepin A;Gradolide;Clavulone I;Claviridenone d;Clavulone II;Clavulone III;Clavulone IV M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple InChIKey=XOLYVYHBERHQBZ-BCJNETPTNA-N;NA;NA;NA;NA;NA 467.2095 247.1 4;4;4;4;4;4 467.2622_178 0 0 0 0 0 0 33515.25392 21763.78823 0 50400.2918 156063.2057 127250.6054 0 60170.80545 37003.89811 161873.9893 78634.46333 52704.63131 0 83478.34558 0 49278.08295 143839.2954 99125.27145 0 0 89052.29541 0 212566.1974 115547.1044 110633.3813 146042.8141 0 156410.5075 130660.8485 124031.5414 78532.14788 164293.6885 105977.6888 137182.5411 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133828.0953 0 0 0 0 0 0 0 0 0 79468.79345 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 77998.3955 88481.44395 0 0 0 0 0 0 0 0 0 0 135603.7661 0 0 0 0 120908.9612 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 467.2622_178 C11200;C18326 Lenacil;p-Coumaroylputrescine 2M-H;2M-H Multiple NA;NA 467.2622 178 4;4 467.2843_251.7 0 0 0 0 586936.6081 439049.0883 346171.0078 341176.662 442632.3429 476504.9767 369600.126 582743.1314 541173.7394 398595.1521 426705.1666 553163.6565 348434.515 533357.211 450711.5321 435450.2939 520770.3375 418251.8847 449651.0343 470354.241 542773.9617 514125.3598 605439.983 503578.7507 430147.4258 512275.3634 409020.4748 509195.4473 391127.701 470776.4692 406649.705 583734.6476 376480.4751 403758.5408 390659.6114 380289.6256 529542.7543 546754.4292 671903.0261 748859.6156 802045.969 1418053.068 0 540312.9851 1119739.353 0 1209126.108 668174.2088 342445.1568 257004.4683 509315.7456 630456.9941 299574.8051 346149.4956 495833.9794 364638.6141 569499.6885 741041.42 625000.826 640764.4746 320055.4431 184496.5912 416462.3579 297020.2551 370856.0799 343124.8151 692546.7954 732675.1883 699303.564 637577.3196 455422.4625 480910.8549 475490.8817 509641.0968 387010.6326 727099.1752 422376.9937 302095.5733 818411.0657 352161.8574 720813.7436 615039.2071 418075.4404 521443.0212 697895.5855 503014.6296 565385.5439 223506.9664 569493.2539 674639.6091 0 0 582494.4333 317631.9994 184954.7338 638862.4042 307302.6604 339991.8778 397532.0751 741247.7395 434344.5611 515793.6099 801731.5904 460348.0148 715097.9587 443679.7016 516166.2131 368744.5706 478214.3815 313460.3484 640540.1511 507779.2489 526332.9991 397811.4537 640152.5022 550123.5498 718165.5183 651355.3788 668204.2408 638812.2518 448922.1073 441456.1781 523515.9067 1065302.76 433309.3556 341279.6156 425091.7297 510147.6244 472003.7385 502216.7525 710900.4939 752184.8081 612921.1986 452628.3732 562788.0752 598909.195 971173.4022 737483.9458 0 0 26985.58921 0 770435.8576 0 254867.8194 400675.3561 230893.3863 191775.5289 505068.3241 519498.8945 367096.279 567628.6296 470857.8284 351011.0378 439338.5332 474471.2246 643454.922 377069.7423 485014.8825 296858.6314 368612.2738 519881.2864 517264.7349 578793.8218 855094.0437 492393.9235 575828.5148 574044.6097 369467.3444 415906.1169 595022.46 478169.8918 481097.4317 744275.949 839954.16 526808.0074 592360.1749 484086.3431 881941.7265 360527.1652 617370.8426 758422.6761 504421.8576 1236707.807 636131.3514 1444885.191 0 467.2843_251.7 C02253;C08176 Benzoylagmatine;Hydrocortisone cypionate 2M-H;M-H2O-H Multiple NA;NA 467.2843 251.7 4;4 467.3013_294.9 71321464.48 35702393.01 15411632.75 21788716.79 11102507.65 26230652.61 31566265.51 32744294.36 33591575.54 34943641.68 31947263.43 34200976.29 33371604.11 22100682.33 29941241.73 29787860.52 29462979.95 34126454.84 35957468.03 34682184.11 37476001.6 38688405.74 36552256.55 35653566.05 98410412.6 83072247.16 37334753.91 33658883.87 34061711.75 31957902.87 31601171.99 36577006.65 36664112.28 37964761.23 38053921.74 41107490.35 38289872.23 50135835.2 38125584.6 39848534.84 39160086.92 38704878.97 35575763.56 37433092.64 111724450.7 56622366.6 61677752.3 35639545.62 25006356.95 29806435.45 54388780.21 30362063.76 61842063.44 37413530.14 33742280.75 44961461.86 34538866.12 36979841.62 40339030.08 42287391.58 43511306.67 44125650.21 29255624.55 28245039.44 28317427.23 29090287.47 32076278.59 31208236.76 35742435.16 34286434.74 34778970.86 37327651.89 87336313.9 87441563.95 36859098.81 34936025.86 23012413.11 30545596.1 32643056.08 53621478.9 29090821.48 32815916.48 58949499.32 37523819.42 42951218.78 40795198.85 41718735.08 28396272.13 42492161.56 40490333.16 43625875.03 41610350.46 42331336.97 77428424.16 14339643.5 13381029.07 56679914.11 43494626.33 43483383.89 53932211.97 63036404.23 66117662.25 63324243.73 41095403.6 17210236.72 34052241.15 24766470.72 32803590.57 35319908.69 27544456.75 31773095.08 36763909.39 16122962.56 25707949.63 31667089.52 31328542.83 35614889.47 76886491.27 39974534.39 26692147.64 50966156.38 68280846.17 38686890.54 36933117.96 37345953.25 35138652.73 38627594.19 36375846.37 34251429.37 25365728.38 25874277.96 38719618.14 39753203.83 33653887.18 29427695.53 27844356.07 40617051.51 42207088.68 41252002.87 39897903.79 105227778 83737283.96 10532040.44 34960005.48 45368291.1 39279083.65 50848879.12 50753010.43 61634041.03 64244267.58 69354428.95 40000825.04 35102685.73 24710687.02 16679360.41 25442498.45 26689837.34 23212000.51 18447926.63 29602581.1 33797902.15 20653523.53 31526591.4 24185585.86 26447509.59 32397308.12 20723773.07 81559234.97 80812946.51 37896861.91 38595068.55 38651032.71 39237679.67 46122385.41 45886113.72 45407221.31 46522826.09 47376044.95 47000466.22 35426039.23 44429474.38 34575455.61 34181804.78 30347950.33 22884193.22 80494462.5 77732823.77 34932880.1 16170185.71 37811352.24 60996270.03 467.3013_294.9 - - - - - 467.3013 294.9 4 467.31_290.9 30312788.09 15943067.11 24440508.34 22563516.78 15770464.19 16365559.36 13373050.34 11650129.24 19340853.17 20145116.8 15870103.66 16008654.58 24118448.9 16303632.63 14263736.68 15059820.21 28172631.76 24734600.84 15874366.15 16606162.1 16138133.86 11797434.46 16870181.28 11188702.8 17803424.85 14735356.21 20993010.61 19779227.21 15375169.48 15137995.76 10300028.85 17616654.35 16811636.89 21977369.9 16567100.97 22946280.89 16963660.24 17879554.47 11842778.85 18138104.09 23448016.25 24467358 15322622.14 15427503.66 19139363.05 35519635.34 51544566.19 34866862.77 36752639.16 29130844.52 26466444.27 24539716.65 10104820.19 37018204.58 21738602.78 17684110.37 13735247.58 15213565.9 24176065.05 16126070.62 21927780.33 22327028.59 26746510.23 9067252.549 15599939.39 11259931.69 17704000.97 11582125.53 15531306.91 12778131.74 13009311.47 18892643.3 12610135.6 26220331.75 13237534.21 16160085.62 15375886.45 11648049.39 11227935.71 14488825.67 10597911.69 14139841.15 19759216.62 12928642.51 18064594.15 18160388.35 14959314.92 21760288.29 23095992.86 22639744.61 22640445.5 18816376.89 54053026.03 15143240.36 24806968.53 48904193.12 19302631.58 9207630.215 24361462.34 18074203.4 36795522.98 20574346.98 11961803.53 18657983.59 18795902.25 16809181.85 19592761.79 14818696.98 17440055.09 13352218.79 11055455.85 11207080.5 13695825.66 11110236.04 16457351.97 11059872.76 20800172.61 19446071.37 21581197.49 18907859.38 57669876.16 58058293.49 12963522.91 15695038.51 21087440.32 13888255.1 13691292.18 18030294.1 13966137.28 11714151.5 14577053.07 13141170.07 13362427.84 16481910.06 21853470.99 20710992.2 19924142.4 14268874.09 22913250.74 22606100.25 51386149.62 44355318.97 18417153.54 28281108.98 22307664.84 20081354.5 18973725.61 18785482.52 29178145.39 30216738.09 11590214.66 13830896.68 12769010.28 14426639.88 14710135.95 10994966.64 13099259.6 9134569.47 15668106.25 17888819.28 19639679.78 19714919.48 15947692.57 12077511.34 12355736.33 15635591.11 19262408.65 58097760.52 37153742.61 12983272.09 20588878.76 19460426.26 20618614.4 19663389.53 25084135.08 19283773.55 23805840.34 25615196.71 31295969.34 14894608.15 22776033.12 19910058.55 23768539.08 16896018.06 14856136.29 35283050.35 42086134.07 3989519.873 19227296.09 39786513.14 28296573.85 467.31_290.9 - - - - - 467.31 290.9 4 467.4613_20.5 0 0 0 0 0 0 122829.1863 0 0 0 0 0 0 175862.7274 0 0 0 115146.5516 0 118779.4491 0 1105504.719 138445.3013 973525.0772 0 0 0 0 144758.3195 0 652424.8567 0 0 93419.6217 0 0 0 0 0 74007.23248 0 0 0 0 0 0 867695.8258 1086035.835 0 0 0 331234.1572 1114476.17 73897.61674 609611.3636 122047.7252 0 288584.9212 957756.5822 370987.4549 0 88438.28866 204951.5826 0 98648.12026 149393.2068 443499.5772 932553.4976 500303.0696 959136.3116 221238.2801 202965.3697 601225.131 194920.9582 91986.75687 156716.8486 113507.3827 214950.6799 0 0 81822.55673 157671.1684 0 0 0 0 151081.156 182295.9779 140737.7486 120322.856 166981.6454 130959.5492 0 0 0 0 0 0 0 0 235754.9387 0 0 285116.2235 0 395227.8832 312605.6122 400002.6907 290727.6008 0 404767.7138 324980.4847 176206.8271 0 252379.9281 361423.8605 454225.6199 289001.8699 381227.5703 337179.8488 365417.7473 304995.7628 218619.9354 367711.5873 344488.8267 171865.5927 252459.4266 0 0 0 338632.8384 373029.4313 92077.75215 0 0 573508.9705 286616.9123 264053.3784 962948.092 328590.9437 327799.627 1176081.36 0 0 0 0 0 0 293739.3291 264157.0437 213892.6571 269646.7719 251819.217 376764.9063 0 537012.2854 362360.9319 357906.1524 153726.8858 194474.2435 1091077.355 125548.9058 1242224.872 222729.0947 313970.5151 0 317963.5986 246406.36 259246.6618 244472.3932 0 0 268753.3786 0 299674.8165 0 170622.6118 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467.8382_160.4 C01060 35-Diiodo-L-tyrosine;35-Diiodotyrosine;L-Diiodotyrosine M+Cl Unique InChIKey=NYPYHUZRZVSYKL-ZETCQYMHSA-N 467.8382 160.4 4 467.862_215 0 0 0 0 0 0 355893.3314 0 133364.3407 0 0 0 0 120515.5252 0 0 68672.33565 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276231.0953 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136270.9332 0 0 0 0 0 0 0 0 0 0 0 0 101912.7951 0 0 0 0 0 0 0 0 0 0 281804.7619 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244639.3075 88952.99166 0 497596.3725 56619.4747 0 0 0 0 0 0 124037.2597 0 0 0 0 0 266333.3797 2012112.858 307970.5071 0 575209.5786 1147120.812 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106529.3408 0 0 0 0 0 0 0 0 0 0 0 0 0 148975.362 0 0 0 0 0 0 0 467.862_215 - - - - - 467.862 215 4 467.8884_47.2 0 0 0 0 0 0 0 2115641.828 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 954950.4488 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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329195.9633 200270.2521 0 0 0 157183.9868 0 281091.5133 218574.026 214426.9018 584955.3798 353517.1762 0 589694.5329 312659.6934 263137.4419 681193.1325 0 0 0 238377.2292 0 541466.8197 0 249736.6243 300507.5785 0 283852.6106 454804.7056 203524.7677 204059.8216 235704.3336 269612.1419 315773.4149 0 376181.3655 0 0 920440.0186 1697511.298 717015.2804 1194404.178 166481.93 443551.3567 376971.5618 420484.7879 0 231698.7996 402586.6224 1033609.541 1303622.308 703496.7276 812316.6931 632510.5377 539824.4736 0 422344.8734 336683.3304 671036.4887 440991.5567 103221.761 112410.4964 133513.2227 0 0 0 154727.443 90870.72137 0 127136.6367 0 0 0 611897.8296 0 107491.6651 419915.0176 46750.82487 0 0 0 994630.6707 898588.6758 2123142.363 65034.85497 467.941_23.3 - - - - - 467.941 23.3 4 468.0935_287.6 704668.3355 0 0 0 0 977981.2071 296423.6928 449697.8601 209743.7148 241469.3726 204764.8309 353630.803 162460.3217 159178.5215 228395.9717 109546.9966 227372.4097 191216.0832 222671.379 206244.6715 339490.2552 131792.9576 214269.0442 255500.2774 296563.3004 92514.1879 167484.8335 520887.5231 155757.1137 280620.793 224928.2551 278990.4486 197219.2102 292671.3128 151037.6956 226224.2222 350778.0408 285677.3123 152300.9742 427184.9421 245889.1451 428156.7472 592538.9128 280852.3373 575779.8711 407177.4699 412773.3513 535877.9748 0 0 0 0 0 0 87600.41804 158448.4299 66649.1285 168972.4042 58571.94637 135660.6183 72858.15471 179630.8224 99067.25748 110041.5751 631316.8293 125394.1086 276133.0262 99067.69684 730277.6879 218590.1333 219495.2135 355812.6002 245226.2933 569075.8669 354262.101 256646.1213 294457.3862 166635.0125 143829.6265 178285.0648 198856.7478 247246.4676 284610.904 333623.6354 403230.8964 112171.5892 426308.6852 549632.0193 389074.2991 405231.2995 223984.1479 364229.8464 790672.4623 347303.9672 908817.9466 792955.8128 0 79649.86464 164730.9365 147666.3794 0 864387.8279 60408.10209 92188.0067 118761.2614 366888.1114 130410.2023 310178.6369 127662.0275 386116.5805 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2702997.58 3743634.82 3520089.789 3207843.168 3062704.535 2726708.214 4344874.879 4820130.377 2185570.485 2041035.172 2145129.771 2492197.251 2476966.177 2725282.614 2268978.296 2264334.464 1274327.273 1624523.195 3193910.414 1361355.634 2332186.385 1955666.807 2829172.116 1442850.149 2759267.962 1624737.744 3307903.241 2981197.418 10930371.21 10640746.09 10166723.38 10659394.5 10955130.91 11716705.34 5006050.159 5573134.453 2910553.035 3683193.468 2218208.265 2714954.664 2813449.699 2301200.06 2660707.593 3029625.993 1878838.705 2769508.486 2453137.723 2053629.499 3355596.922 2709083.413 3736012.751 3021844.025 2453301.761 3489587.504 5716363.989 5804281.847 2270704.065 2722568.656 886844.8875 1814641.411 3336219.429 3142704.999 3599619.667 0 1983323.755 2292287.87 2264404.018 2505725.712 1927097.729 2614107.323 2625131.339 2497719.34 2657478.996 2690193.769 3981755.928 3713729.16 12684179.72 12918871 9893707.642 9248672.956 11350458.92 10300287.62 5068104.08 4948006.937 2019934.918 3231154.707 5160980.399 4444399.367 2916777.413 1897615.079 2824198.964 2569711.431 3013452.228 2346947.746 1795387.571 1660112.96 1528917.554 2400546.289 2622478.204 2294071.214 2416181.248 5024675.544 5198409.76 1984274.325 1516969.712 3026291.091 4747171.694 2842700.278 2209426.802 1842799.152 2805631.276 4197216.135 1317884.458 2115732.634 2939721.53 2186928.52 3154938.409 4456210.9 2018528.452 4182153.929 4240214.377 12536100.7 12470482.12 11600635.75 3619270.47 468.8941_30.9 - - - - - 468.8941 30.9 4 468.9329_35.5 0 14974369.86 15583408.99 16420093.38 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 12698318.7 15816930.5 19145663.58 18008394.08 17083305.03 16096097.77 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 6319869.307 0 0 0 0 0 0 0 0 11005863.74 13848950.54 17263589.9 16280016.92 18166244.84 16316039.43 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 9946970.137 14470958.23 15028390.24 15170069.14 17443051.03 16935564.64 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 12902196.23 16616413.81 16740575.45 0 468.9329_35.5 - - - - - 468.9329 35.5 4 468.9407_20.5 0 0 0 0 0 0 0 168988.5915 0 0 45663.26146 0 2660703.072 0 0 0 2578118.182 0 0 0 703678.0959 0 0 0 0 0 0 405152.9499 0 0 0 0 1282578.679 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126222.4485 136600.4214 237927.2417 0 168953.2664 548565.2293 0 3063889.984 0 123051.5626 0 0 0 136814.653 215968.0713 1124828.261 167901.4667 0 0 191990.908 180796.661 127722.2849 112254.1603 140854.7257 990746.1585 155851.1536 0 0 3252632.12 174172.2582 1236409.591 341857.5352 0 0 139886.8118 147256.9385 138780.8088 0 166287.6315 2163154.034 95811.23882 0 0 0 0 0 0 0 0 531790.1097 0 0 0 0 0 249977.6277 1626140.447 0 0 0 552431.7692 0 58658.7013 60751.42943 0 0 16127.61817 0 0 26626.04606 0 0 2856474.476 0 171409.693 0 0 2690319.248 0 43175.62571 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215900.2219 0 498140.1845 138254.7619 0 0 0 0 203352.791 0 0 2372952.692 0 0 0 231255.6628 255921.8166 0 0 94594.0274 142160.2859 145121.1349 0 0 182524.4134 0 4530114.913 0 0 156892.1762 0 0 0 0 0 0 0 0 0 0 0 0 831265.7759 468.9407_20.5 - - - - - 468.9407 20.5 4 469.0341_43.5 0 0 0 0 0 0 0 0 144953.4756 0 0 0 0 0 0 1046998.936 0 6083.346304 0 0 0 0 54506.95231 0 0 0 391962.118 0 0 0 151289.6992 0 72810.58412 0 49914.78244 0 896701.7796 0 267221.8915 0 809201.8177 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329036.514 0 0 84643.85667 151120.4567 547244.6449 155740.413 0 137844.1197 0 109267.8982 139580.6752 0 0 0 0 0 0 197576.6843 262404.6237 0 0 0 0 0 0 0 0 0 653293.0299 0 346019.5993 0 0 0 0 0 0 0 0 0 0 0 0 0 440720.7827 0 566946.8053 0 146596.3114 0 0 101094.846 0 0 182083.0283 0 121043.4055 539892.1612 0 0 0 0 0 0 256039.8198 107292.5802 0 545258.7825 81614.10547 173786.4681 654189.1469 0 221542.1596 491122.438 608170.8375 234051.8656 0 239240.4243 0 208908.2723 0 109798.6376 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 616852.8427 0 287383.3941 0 370995.5737 0 83159.20587 0 0 0 0 616450.4347 0 0 390063.6247 0 279977.2333 670637.322 0 0 0 0 1361075.766 44180.95901 307091.3269 202808.6121 215751.5896 0 0 0 0 0 0 0 0 0 469.0341_43.5 C05837 Glucobrassicin;Indolylmethyl glucosinolate M+Na-2H Unique NA 469.0341 43.5 4 469.1902_174 0 1199061.738 744720.7233 713623.1678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1248087.574 1188004.107 1293481.571 729920.1299 758052.2537 905002.5367 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 1364829.081 1537757.011 1288208.007 1094933.19 865992.1514 796549.8889 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1294628.942 1294976.9 1605022.398 1254207.372 1123557.668 1142693.106 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 1548817.273 1614836.205 1918954.783 0 469.1902_174 C03514;C08788;C08997;C09004;C09009 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 M-H;M-H;M-H;M-H;M-H Multiple InChIKey=KBDSLGBFQAGHBE-UHFFFAOYNA-N;InChIKey=OZGKITZRRFNYRV-UHFFFAOYNA-N;NA;NA;NA 469.1902 174 3;3;3;3;3 469.2641_204.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160200.0735 0 0 0 0 0 0 352154.422 0 0 0 431853.4711 0 284218.1608 0 0 382109.9763 0 226959.6235 0 0 0 0 0 0 0 0 0 0 231128.1147 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178099.2656 304545.1177 0 137992.998 516548.2131 645880.0728 261342.7573 570477.3826 178071.6228 0 241439.95 0 0 555818.2613 0 279390.6833 194180.4324 236129.9212 567314.4445 0 791518.1618 205896.7527 215072.1479 270457.9415 259643.1782 261303.5548 246260.2491 363365.1508 289036.9106 0 0 366856.8872 310895.5205 0 0 0 0 0 0 0 0 0 0 78902.68115 274932.6525 397386.8934 0 0 177121.4006 193931.6331 239704.7917 0 275539.4566 221693.6538 0 622174.1028 0 0 252665.5802 0 722214.7003 545473.4777 442806.3272 438160.0252 456614.7849 446262.4723 319012.427 0 264980.4789 223625.4601 0 538883.6437 0 259536.8305 421631.2091 538844.0696 477987.7739 0 0 634437.7017 647989.1715 0 0 0 0 0 0 149440.8579 156411.1691 0 293626.6804 438040.389 376041.8326 333429.6264 0 751156.4634 586755.887 326434.0223 0 331476.8173 274512.792 339533.2189 304342.0876 228906.0114 341285.1876 392642.9632 594060.0139 0 287258.1389 0 217376.4746 406717.3122 139899.6904 0 0 188694.8737 361118.0443 30309.99095 0 231344.6436 0 1526227.569 239680.0179 86844.78902 408880.4776 0 0 0 0 0 469.2641_204.5 C08841;C08842;C12149 Withaferin A;Withanolide D;Stigmatellin X M-H;M-H;M-H Multiple NA;InChIKey=SASUFNRGCZMRFD-LYOLWDNZSA-N;NA 469.2641 204.5 3;3;3 469.2825_284.9 66533357.03 31558640.48 4800108.426 11774925.8 12658777.47 31520853.14 64314947.11 67945954.49 54639768.36 40532299.09 42758188.64 38790815.54 59121552.58 43601791.77 41157787.61 33810955.8 52514812.19 57979693.09 52757163.42 54872239.85 28882972.1 31398164.33 45641598.86 54214991.21 29302983.99 52995954.73 35986186.28 47275460.02 51403237.09 53356134.01 42826710.65 55513836.89 45527519.51 44872462.8 45398918.95 65318370.71 36231775.99 49894392.14 35376643.61 35868082.3 55851828.23 46305313.33 42918927.4 31895681.88 60217422.79 37641293.2 29298630.12 14827865.8 6623571.434 2025610.501 5189297.541 6020558.228 4866483.485 16500675.59 28745750.13 37680974.04 37535711.94 16862300.3 43125087.19 26581592.32 29665138.15 27122029.27 44734729.52 62487181.16 57818869.61 47566168.88 46847298.96 44783062.56 47753479.78 54870088.21 54564169.71 27651005.18 57377044 40139550.98 45869514.57 28298661.37 45111645.03 43825265.63 45646371.72 47256370.41 41528250.77 50597241.81 41288873.56 37628977.33 52043466.65 50429843.92 53960318.61 61229118.27 62221725.2 63673056.81 44211561.23 62942481.36 61753445.97 60875383.88 30950391.62 94800502.66 30446087.5 11930650.38 23692892.44 20077610.15 25339472.68 24656507.62 26808851.33 38379558.28 42334490.91 39793700.8 41705025.31 47210439.19 49082597.76 30895394.14 31431569.68 35850533.18 23503506.5 42715357.28 68174261.36 28200289.15 47144502.55 48487684.17 42884718.85 51970026.82 57716210.78 34590831.03 41318675.27 43150659.62 65822023.8 55199861.11 57334230.53 54226512.37 41365426.84 51993958.46 29650498.57 47729294 47496073.21 40230551.27 53147531.74 42227477.08 50655122.71 42081836.55 50117561.19 57735164.75 81448829.8 76297224.27 41025599.14 57947088.89 36615492.32 31217952.3 9322916.011 6653599.121 13228327.44 18562187.19 35499885.48 39978077.16 68120008.51 81802570.72 36514045.7 35165064.33 39873392.67 39236368.73 42522852.74 28533392.08 51958730.19 43198758.33 57564231.71 54671102.38 37877415.98 40222581.95 48588333.61 37206670.68 57553664.43 13550986.74 43502256.33 45058239.14 49050828.78 43989990.53 49745426.31 46451380.96 51565067.88 51823326.02 90698135.87 48412130 50966914.73 46022932.73 49247383.59 46764052.35 42561720.93 69986607.52 102347487.9 54221155.07 35881186.68 42316179.93 12597389.98 469.2825_284.9 - - - - - 469.2825 284.9 4 469.3078_264.3 0 0 0 0 116439.9354 499787.8903 856029.7033 1139454.31 1058162.844 0 1099897.879 1222937.238 1823747.158 876992.8261 911899.2193 863153.457 1066329.756 1120709.817 1021636.134 0 1112223.321 1160253.804 907853.9226 1012053.597 732533.6779 398478.1582 0 0 872355.2314 0 1152386.567 1102189.094 1228756.318 0 0 0 0 1848210.149 0 2314971.972 938984.4152 1314211.498 1449537.932 901940.896 456618.5651 1838920.443 0 0 0 0 0 0 989168.0588 261335.4125 664548.7529 1563636.19 954807.2541 826729.377 1081643.229 841120.3914 1606358.277 0 719267.0796 0 0 0 0 1204723.174 899421.6333 1203927.067 0 1199739.436 0 0 0 0 0 0 1022925.009 0 884639.4466 0 0 970056.7402 0 1355000.46 0 0 1822316.608 0 0 0 1057105.173 0 0 0 0 0 0 0 615370.2758 0 0 0 916131.1819 0 0 0 0 0 871305.0073 0 0 1418676.809 1065894.124 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 944882.3266 0 0 0 0 0 1038584.844 867979.0634 1651977.894 0 0 0 0 0 380636.3293 0 832199.2914 0 0 0 826035.0875 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1050640.307 832310.5004 743530.1059 0 1535980.566 0 1501690.677 1131647.607 1153251.606 1922627.04 1401243.305 0 0 0 1641084.157 1340145.104 845497.3342 495716.476 0 0 0 0 469.3078_264.3 C14169 Stovaine;Amylocaine 2M-H Unique NA 469.3078 264.3 4 469.6859_35.7 852500.0914 0 0 0 487867.1745 323979.3041 0 0 1005917.999 0 887216.4947 0 577242.4481 0 752008.4583 399378.7467 659724.6761 980009.3147 880744.0252 0 688097.3322 744108.2034 0 0 808602.4801 782275.4481 804632.1527 466047.0911 0 0 0 1298544.92 549319.2053 609323.8079 2112323.142 555599.0094 0 0 925180.7652 542647.9408 0 798950.2659 665124.3214 902790.6263 337183.6378 605887.0368 0 0 0 0 0 0 0 0 877122.4153 0 0 0 0 0 0 0 191121.7312 0 0 0 0 0 613033.8862 0 0 0 0 0 450951.6424 718613.8816 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 476843.1471 1019439.768 793415.1838 0 0 0 0 0 0 0 0 0 781758.0104 0 0 0 0 0 460654.1957 1416826.394 0 0 0 0 864364.459 0 0 0 0 0 0 0 0 560918.5575 2269701.844 0 1510750.274 1179528.635 1150440.67 0 0 657247.6997 0 782887.96 0 0 0 0 0 655053.0781 621182.9535 0 0 0 0 0 0 0 0 0 0 306715.1637 0 856891.7548 0 0 0 0 653481.2421 0 517684.844 0 565527.0123 0 1045892.922 0 0 0 0 1499022.956 0 0 701611.9717 182186.9029 0 313315.0378 0 0 0 630843.8286 0 0 1238356.826 0 1344695.954 561334.5293 0 0 0 1819997.185 469.6859_35.7 - - - - - 469.6859 35.7 4 469.7761_87.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 87995.16004 0 0 147896.4173 88785.01962 0 0 0 0 0 0 0 0 0 0 0 0 37784.40808 0 0 0 0 0 0 142262.5659 0 0 0 0 105990.9892 0 0 0 0 0 0 0 0 0 0 135651.5651 112708.8132 168259.631 224721.3641 0 0 120000.4744 0 0 0 0 0 67149.69711 0 0 0 99877.07138 0 0 0 87091.88487 0 78972.74077 95767.69017 0 0 0 0 0 0 106204.5873 0 141883.4675 188953.8787 0 0 128236.257 0 0 0 0 0 0 0 0 0 0 0 0 158900.878 0 94564.91387 0 140272.9826 196911.1422 0 0 0 0 0 0 137395.39 0 0 83366.51664 0 0 0 59936.22286 63435.5545 0 0 0 0 0 0 0 0 0 90215.89318 0 0 0 0 0 84625.44368 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 78914.65242 0 0 0 0 0 0 78201.03547 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 469.7761_87.1 - - - - - 469.7761 87.1 4 469.8239_245.9 0 0 0 0 0 0 0 0 0 0 0 0 0 160402.6614 661090.012 0 0 0 759798.5478 0 0 0 0 0 152791.4413 238148.1677 0 1082707.847 0 126290.2251 239648.7244 309662.418 441312.7745 1094773.272 0 120865.8777 265618.5617 404673.1052 635144.872 598637.9509 629773.9712 307499.0849 318878.7726 279768.9829 496823.531 259406.7935 0 0 0 0 0 0 0 106894.6733 277029.7215 365865.2765 492577.3919 145024.8512 541032.7527 261841.1889 466903.6558 263600.4085 297851.1785 358550.9623 282059.1303 362903.3868 183494.8631 394174.4871 437086.8303 413884.8581 398389.7033 330165.9348 196183.7876 156056.5399 397681.5202 259104.4015 740821.2512 338193.4642 271370.2948 392048.5958 456437.9098 569900.5256 241118.6964 799731.6228 833039.0432 1200530.076 831398.5811 278158.5876 924881.1058 801447.5664 590897.7703 474958.3586 201196.7582 174347.5253 0 0 0 0 0 0 268002.0372 153185.1951 378276.0227 655551.0454 547351.1874 854139.9664 558482.1936 679307.7251 390535.1393 793890.7292 461240.7283 635464.2797 497694.181 1124765.615 244468.9256 236141.6058 295704.3387 625049.0075 242271.1641 258182.42 224416.1296 208189.2714 464805.9683 253452.3349 238511.1908 547810.5686 487555.4065 249222.7105 253923.1709 667788.0422 275371.8851 253963.4605 841431.3435 287116.3211 601470.0762 291526.4589 273492.4909 274017.0465 263193.7427 267823.8937 253271.8214 257970.3068 0 0 0 0 0 0 101526.3517 112461.1138 153513.0749 364574.9827 189350.409 861791.1277 744877.0613 783327.1916 158448.3568 181033.9259 188586.6644 396848.2664 334305.9119 334334.148 158799.5258 202725.8096 185735.9175 207396.0013 643618.9381 269373.086 254563.4026 858259.6996 719566.0257 674347.736 902207.0919 219694.5932 225480.521 1005961.229 799072.7776 225002.7009 1248170.13 874704.0598 734418.4745 436799.2948 539158.3507 209336.3404 213788.8677 251321.4627 338400.1426 0 0 0 0 469.8239_245.9 - - - - - 469.8239 245.9 4 469.938_22.1 127666.5578 9378002.482 6474477.106 5276012.994 0 0 79858.12733 69478.91478 69837.64398 70043.93464 161845.558 0 307520.6712 66650.11136 65215.47949 97051.48512 62873.33967 69812.28505 84479.1521 63046.86316 97839.32169 91642.62378 56619.94032 103470.7148 1408556.326 784294.0041 49111.98603 94079.93084 87368.36108 101720.3784 77399.73532 62187.22377 132606.9911 71193.0648 83058.48189 1684781.515 0 109422.3713 58541.2358 75503.51385 60843.48516 1301656.164 64140.71654 91537.48393 0 0 10287436 7077230.778 5719007.94 6904698.368 6784264.807 6057353.245 297649.4815 229000.7354 193799.1613 204032.6801 195519.9102 225505.6144 184676.1967 198844.5464 193975.1932 188639.5033 201308.9931 304505.8504 206647.2717 191893.1351 234160.3933 181578.6268 215115.6639 190244.1303 225815.8892 223291.1626 220414.0024 237438.8027 205872.1396 217489.8757 180987.2927 184537.1463 194059.1412 198759.1192 200751.3122 220700.9788 208731.1789 219218.0209 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91457.76578 105448.4269 107076.8623 151292.4999 100300.7776 94597.49342 0 0 0 0 723901.3053 494176.0098 189982.3245 168712.3001 0 0 117045.3814 143716.9684 305586.9802 189170.2394 313331.0449 110045.1371 94330.71446 280397.7145 112199.0243 130565.3569 92304.71289 136648.4593 114840.5172 151733.2057 69952.86887 82127.05267 101597.1472 129327.725 0 0 160124.8993 119754.2526 128932.7645 97227.75707 152725.7049 103942.0872 316637.4546 87687.53045 78228.42368 274697.1609 97353.42635 90021.38851 107266.6713 146107.1228 196785.7534 127435.5934 126143.66 97631.13995 0 0 477607.169 0 968765.2705 246582.2562 193002.0764 221975.6681 0 0 109166.5075 106036.957 92263.85119 351344.4452 96458.61779 117155.3894 0 0 114830.1297 0 90958.62677 0 0 89758.58526 85598.72027 106740.8459 86545.72514 0 0 0 0 0 0 0 0 0 0 0 0 57946.60852 0 0 0 0 67781.68971 0 0 519545.0833 588286.664 626584.2436 0 470.1921_178.6 C17376;C17485 OA-6129 E;Ignavine M-H2O-H;M+Na-2H Multiple NA;NA 470.1921 178.6 4;4 470.2553_165.8 0 227646.8613 210662.3352 207909.9682 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 0 0 0 191132.6921 0 0 0 0 0 0 0 0 0 0 207799.9382 204838.2986 243641.1177 125317.6291 217155.1578 221234.0787 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 428962.7951 531920.2451 0 143099.4773 219840.7621 210787.7523 0 0 0 0 0 0 0 0 0 0 0 0 0 116852.3106 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217223.286 231055.9953 314919.0868 196418.8065 238942.0363 236348.5451 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285710.1028 0 337560.5431 125716.0913 470.2553_165.8 C00908;C08671;C08682;C08791;C08923;C08958;C08963;C08983;C15846 Gentamicin C1a;Condelphine;Erythrophleguine;Carnosifloside III;Arvensoside A;Lemmatoxin;Oleanoglycotoxin-A;Soyasaponin I;Isomigrastatin M+Na-2H;M+Na-2H;M+Na-2H;M-2H;M-2H;M-2H;M-2H;M-2H;M-H2O-H Multiple NA;NA;NA;NA;InChIKey=OGKRHYLZKFTGGO-UHFFFAOYNA-N;NA;NA;InChIKey=PTDAHAWQAGSZDD-UHFFFAOYNA-N;NA 470.2553 165.8 4;4;4;4;4;4;4;4;4 470.2754_282.3 16752784.92 10835687.42 802857.4445 773759.4255 710885.6506 3598948.545 4335882.039 13271966.06 11068122.61 9264789.51 10995227.26 8960198.977 11375890.89 10896275.65 11276650.52 5567293.499 12761747.82 12986627.84 12452943.58 12438876.69 11782968.15 11392223.05 9341119.575 13576262.83 13576532.89 16706116.08 13174082.23 11107753.96 14430908.46 9453168.84 13172548.55 19958575.31 12591398.98 12200441.21 12400832.96 15021725.97 13569609.21 9836006.063 9588521.967 6587542.244 9689356.513 12581592.57 9393862.619 8864394.557 5814336.641 10767382.17 15065523.94 11113566.52 2010846.54 699500.7868 1486942.683 1476337.142 676135.3959 3162717.663 6478670.636 15125586.26 6005726.536 7363262.942 9389466.003 5745819.924 6797494.079 5573406.572 10140750.31 13999674.17 20444585.05 13139078.1 11570091.1 9971024.628 12337465.68 14908909.3 11934437.7 11636664.86 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6480529.13 6625991.99 6912803.408 3484626.086 417751.8526 572493.3653 1127440.396 852540.8071 474181.8664 721494.0082 3416601.868 3999753.076 3350959.418 5145480.947 1816782.077 5711213.132 7708922.466 4632197.755 4840506.511 6689425.195 6431463.21 6919413.072 4532776.864 5665997.07 3543918.973 6671957.589 6731535.521 5772941.19 8221063.743 8141611.91 5816452.41 6246730.342 8509632.987 5230187.034 6287154.296 6451152.01 4887627.371 5443386.27 7136461.654 5230913.378 4791237.935 4654379.174 4584183.92 6514040.452 3317818.586 6582379.09 3432452.564 7374136.98 9361402.449 4651451.31 9022713.011 8545176.9 2347057.88 875978.9788 1153295.351 1128244.941 1183515.018 1364580.166 1670335.687 2759639.161 3167306.243 5333921.986 6391751.812 5689146.983 8370757.876 4812063.833 3207840.784 4461468.806 5482012.875 5374560.093 7925764.295 3192145.168 5755511.319 7768874.693 5405937.951 7066207.974 6971252.717 4049397.546 9684806.88 5826645.578 5066021.677 6429725.517 5360004.319 4420965.987 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0 0 0 0 0 0 0 0 0 0 0 0 0 1235816.594 2087988.26 3539184.135 3171819.204 2711108.759 2936431.72 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 1890553.144 2444907.867 3978011.052 0 470.9293_34.4 - - - - - 470.9293 34.4 4 470.9678_36.3 0 5742742.698 5649061.389 5798364.099 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 5035470.339 5248179.387 7262454.709 5871832.799 4039299.977 4334189.212 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 2831195.984 3144484.032 4907739.14 4803202.567 4362225.645 4612122.954 0 0 0 0 0 0 0 0 0 2712054.107 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 3538328.706 3825922.34 4408966.597 5506518.025 4681431.485 5316547.223 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 0 0 0 0 0 0 0 0 0 0 0 0 0 3095353.682 3619433.315 5122573.444 0 470.9678_36.3 - - - - - 470.9678 36.3 4 471.0754_74.1 0 816436.6387 2022995.764 833689.5475 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2713661.736 2487979.743 1311080.678 944784.4384 1973582.112 1891802.566 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 810123.2153 943701.8333 795619.4336 656133.1362 2386283.221 2031063.353 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 0 0 0 0 0 0 0 0 0 0 969386.4829 1552929.615 720444.2235 582982.7213 1158249.576 1378465.351 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 2629493.875 2468461.475 708681.9498 0 471.0754_74.1 - - - - - 471.0754 74.1 4 471.1379_164.2 0 0 0 0 112909.2475 93212.87855 380535.7941 331559.4178 0 0 87844.20457 152104.2701 297722.3319 0 117056.0853 0 0 0 0 32886.75517 0 24200.05555 892146.358 712377.2354 156446.972 157932.7988 298897.5161 0 0 0 0 0 0 0 0 0 0 0 0 0 0 69312.65275 0 0 201423.1308 149875.3447 0 0 0 0 0 0 151904.2737 140765.4502 143419.6828 377780.2942 0 0 0 261988.3654 187236.3156 0 89966.68154 300179.4309 0 0 258220.4468 1136697.224 0 0 0 0 138790.5817 143293.2347 30725.34045 0 0 554327.4074 0 347637.7306 162533.3778 73987.09377 0 26886.34385 0 74044.0347 250297.0185 0 0 0 0 377268.6113 128181.5052 70946.44824 0 0 0 155186.0943 0 0 0 0 163308.7247 0 0 0 0 0 0 0 0 0 0 0 0 115755.5222 0 136492.8084 0 0 0 0 0 0 0 0 228250.4424 133852.8364 162364.9078 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188467.5717 0 39104.03554 59460.14509 879443.2861 115408.392 0 0 0 0 0 307453.6875 157470.4034 344283.5806 0 0 144574.5598 754735.5449 0 325789.1243 80961.11514 0 0 0 256275.358 0 0 0 147635.5525 0 0 0 0 0 0 0 0 109151.2134 37345.98599 0 0 0 0 0 0 471.1379_164.2 C15080;C17218;C17219;C19074 4-Benzyloxy-2-hydroxy-3456-tetramethoxychalcone;2-(4-Methylthio)butylmalic acid;2-(4-Methylthio)butylmalate;3-(4-Methylthio)butylmalic acid;3-(4-Methylthio)butylmalate;Buturon M+Na-2H;2M-H;2M-H;2M-H Multiple NA;NA;NA;NA 471.1379 164.2 4;4;4;4 471.2345_193.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177599.5503 0 0 132168.7946 0 0 0 0 278535.7141 0 0 0 0 0 262884.6401 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297402.5081 253012.6837 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 457213.4119 410809.7704 291134.3795 591835.9278 546725.176 520936.9759 119653.1079 178975.1474 124901.4602 0 181842.9027 186391.1147 45321.24885 81471.16504 0 0 162468.7555 0 0 0 0 0 0 0 0 0 112188.2447 127615.6286 0 0 97452.9017 0 185334.0049 0 0 117661.5778 50732.48724 140050.7678 140290.1474 0 0 137699.2684 153744.2997 195619.5275 178922.3519 0 0 707105.8946 406213.8973 284295.5632 437596.2967 405776.5167 399914.4668 396092.2872 164924.4474 0 0 129913.3773 101600.9236 773030.9167 911715.3963 198120.2526 42655.76931 0 110045.5135 82768.37428 44984.46635 57377.81935 66753.9557 85900.17519 84562.68275 0 111170.0617 0 96166.79014 122097.1417 99495.81795 0 188530.158 0 284251.2843 0 161091.1136 127193.0995 214477.41 180365.2686 132972.5067 142207.1873 206856.5423 0 0 251193.0478 375961.1162 652983.4496 471.2345_193.3 - - - - - 471.2345 193.3 4 471.2386_45.7 1220895.423 924872.6507 898995.2002 784642.7423 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 479128.6162 1063003.952 1648266.715 1070836.644 935654.322 1020271.332 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 0 0 0 458372.5378 0 857745.8291 1078019.081 975932.7668 972957.2442 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1029625.286 642808.2596 1348926.961 1044818.013 871111.108 864951.4731 0 0 0 0 0 0 0 0 0 132141.6295 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 702674.4468 914153.053 1213211.129 1744049.983 471.2386_45.7 - - - - - 471.2386 45.7 4 471.2577_231.6 708458.269 1119451.767 677349.7146 584222.8216 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1199267.531 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 851501.1864 0 1012741.499 0 881294.9088 570108.8622 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1094080.186 0 974986.9723 913313.4668 416895.0783 1258866.931 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1075118.073 0 726297.9284 599930.8915 448778.0697 611767.482 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 1445791.617 1291078.234 1639718.757 438170.2161 471.2577_231.6 C08792 Carnosifloside VI M-2H Unique NA 471.2577 231.6 4 471.2643_178.3 733202.5186 0 0 0 1059686.398 1004962.51 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 956250.7757 935124.1993 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 877072.368 880682.3177 0 0 0 0 0 0 1141781.96 1101644.768 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 933271.0354 964229.7416 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 902100.9186 872257.8192 0 0 0 0 0 0 1062725.14 1045325.318 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 907330.0237 908747.7118 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 769373.0274 785348.6148 0 0 0 0 0 0 947700.0644 1011171.228 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 900439.0806 854922.6459 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 744120.0279 756081.5564 0 0 0 1058258.426 471.2643_178.3 C08792 Carnosifloside VI M-2H Unique NA 471.2643 178.3 4 471.2782_281.9 1432496.18 0 0 0 0 1111279.893 964790.506 1551546.184 1409445.215 1431913.006 1697352.712 1646356.794 1351157.672 1114779.912 2016158.697 2511291.091 1283575.061 3349166.886 2297637.64 1053932.378 1535162.107 1562716.762 2129919.87 3257663.094 1774955.138 3588128.017 2831911.54 2991685.024 2331750.731 2660327.157 3021289.88 1985003.04 3390628.101 1882781.312 2062529.485 2062496.365 2328708.224 1956513.878 1224197.801 1170476.291 1330602.407 663269.9842 1236375.62 945651.6134 1382707.524 1708850.594 1409779.014 0 0 0 0 0 0 183901.8797 0 891904.4629 1202141.574 0 1042067.377 0 1680673.313 1757719.141 499365.3163 1776279.676 1750455.811 1870474.815 2440904.038 1296823.116 2004105.255 1339011.067 2179493.082 2220084.845 2519371.559 2974793.694 4565378.778 2808383.169 2639275.396 1659338.317 1640353.979 1861508.419 2078194.275 2169789.011 2796980.395 2245372.14 2752733.846 1686059.083 1476169.348 3270174.568 2582943.8 1895809.659 4749941.303 1915707.693 3633767.927 1953995.694 1417122.183 2167099.616 1049425.806 0 184843.5536 252789.6339 0 36708.17434 419609.5341 1444957.387 2178577.472 1588958.463 1732561.706 2081512.661 2239892.946 1804001.773 2171402.209 3060041.304 2392110.69 2147934.696 2105655.84 2087676.752 1658465.799 1266361.87 2588805.141 1587485.271 3982409.407 1967110.01 2017937.786 1725496.832 2333486.56 3747731.179 3038289.932 2637642.975 2200428.225 2480070.916 537528.1884 2820250.934 1849198.798 2014054.493 2506436.751 3075222.381 2854443.822 1842644.471 3199439.39 1281134.415 4396977.738 2501456.858 2518167.097 2493520.038 816218.6227 557717.8193 960046.4709 431995.5312 520210.2094 659116.7208 605222.2056 1452721.272 1538785.673 2446332.765 2713622.214 2763280.21 2291356.665 4045084.044 710164.9102 1978812.848 2884341.065 2409955.64 2623516.73 3548639.295 3267988.516 2171523.417 3207649.597 3206301.062 3852933.837 1055937.683 1825095.778 1415568.114 2036942.693 2043247.601 1105529.978 1444188.245 1414891.347 1412524.923 3920368.694 864294.7541 1569738.188 2008611.074 2487690.068 952922.2055 2218899.496 2590633.18 1847744.267 1436008.719 1711931.174 1145990.083 350001.1356 471.2782_281.9 C20016 Hemibrevetoxin B M-H2O-H Unique NA 471.2782 281.9 4 471.3292_184.1 567075.4364 1062973.668 504552.4332 581882.5397 42359.2594 99382.64125 108787.889 73681.7174 44192.66284 45295.76745 131252.8234 106847.0021 152396.1525 151383.4518 127879.0195 94728.01686 59146.70932 67491.2569 20864.62124 143864.613 58003.55607 0 28124.32169 66546.58003 90220.63014 110815.6462 98042.484 131540.2313 175819.3096 67451.20826 125870.9922 134996.7828 33020.56309 15354.98772 67540.72876 283987.1677 64866.59824 84817.59669 48118.31354 0 57500.44496 169775.9395 125977.8867 188853.9658 112020.1975 169749.2895 527914.6339 540306.4505 962911.8326 644896.8499 657762.7858 627789.6421 14372.98298 81104.00347 0 0 0 0 0 86480.3738 0 5426.317303 0 0 38570.18388 0 0 0 0 0 4660.09803 0 141577.6596 57912.98854 0 0 24885.3849 68581.08979 0 95909.39116 107212.3811 83935.42458 62860.39514 0 18872.82376 0 0 22899.79993 0 0 0 70519.98357 29925.42981 147417.5935 536549.0919 577629.5318 661493.2449 635229.4338 456773.2359 511073.8946 63459.00016 0 0 0 0 0 0 0 0 0 0 0 0 177278.0357 0 0 0 84025.52764 0 0 128536.565 117002.4686 45588.12709 168124.4378 73714.11405 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138969.1453 437988.5125 698146.3954 622885.5192 641462.1047 494205.9077 409455.5107 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 53277.79143 96836.11596 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108935.6234 136648.7721 321052.4507 359611.1662 643479.5051 573396.5423 471.3292_184.1 - - - - - 471.3292 184.1 4 471.3295_239.5 41842.59166 529090.5831 118069.5062 0 718239.4251 865774.1075 908303.9472 982244.4466 930302.3071 1058321.937 1144595.903 794113 1220614.301 893460.2913 921723.3463 932996.31 852411.6205 983187.0086 886846.3737 1077819.068 925248.7509 927809.313 877454.6591 1044276.988 1434444.124 1165272.206 899008.6199 1015207.96 940007.1596 792370.0353 862502.2647 936102.26 1074307.952 901061.0898 882063.574 944545.6004 1226583.537 506621.1844 63468.11651 0 230102.7566 187487.6698 91193.04901 52046.09142 323597.5421 288507.2095 1106226.583 0 0 295289.9516 290256.2808 322665.6373 558147.0089 609169.2702 0 0 0 0 0 676264.3725 0 689605.6718 0 0 465572.7936 0 0 0 0 1216807.036 784436.187 0 934662.4019 891650.4029 0 0 679463.6225 655681.4428 0 836676.3732 624856.6443 637555.2894 510747.1323 0 621646.7218 724778.5876 539738.7656 711301.2658 0 670148.3809 0 812630.5191 878868.8887 863895.9468 88785.14621 77470.58267 603943.0752 1014188.115 720047.6148 539984.6 428119.7993 600472.8547 0 0 0 806103.2787 919575.0947 0 0 0 669181.5324 0 0 719213.0472 0 897307.1307 0 786806.9424 0 0 855706.0311 992764.8464 807933.7906 789010.1738 643127.6296 0 0 0 0 0 0 752118.7091 0 0 0 0 843947.4739 0 0 0 849731.0406 886892.9295 0 0 390525.0966 793847.4013 1207382.8 57982.90753 736829.4334 670142.1537 0 0 0 0 0 681745.9329 771210.8588 0 0 0 0 0 827510.9311 1087660.636 729534.9535 694237.5923 0 1246508.938 1282619.915 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 521737.4451 670132.8018 44366.54501 0 0 456479.3554 471.3295_239.5 - - - - - 471.3295 239.5 4 471.6523_27.9 7685928.182 0 825187.2099 0 2723580.76 2493182.499 8764230.334 9155995.622 3849961.933 8689354.719 5384028.197 3281300.21 3324388.293 8219542.328 4890472.834 5821679.499 4275037.355 7095115.623 3600404.405 3619217.556 9055052.752 8140492.423 4221594.15 8161778.903 4681670.999 2989772.151 4965966.781 3541224.709 8664216.678 5049829.266 8880401.709 7677205.421 6276044.489 4248409.453 3145989.213 4208069.412 6115615.095 5577977.889 5137306.642 1436813.536 8632515.519 8644137.864 6969865.392 9398867.487 3727758.62 6715473.457 0 0 0 0 532117.9547 34092.97611 1356057.202 4631645.122 3260604.226 6144457.379 5716114.395 5979686.75 7534394.917 5466557.347 6311925.021 7536241.26 5544700.225 8907614.405 8443178.405 5729498.144 7657200.536 3140633.82 4557704.76 6236775.603 6019966.171 4894512.166 1137611.947 3151953.546 3826069.595 6402545.483 3463689.783 5789316.506 7687633.51 1949876.843 7902016.596 6294462.275 9352538.674 8398923.815 5645976.274 3259267.355 6853526.487 8295449.125 6041125.899 6239191.924 6429910.886 6742441.585 5786990.05 3640002.114 170676.7099 151296.7319 3524817.628 770020.9608 378226.9392 1720254.187 1743036.446 1589102.669 4087013.893 3833211.065 3424790.927 6161398.867 8383045.975 4984726.879 6707749.156 2359706.297 6890011.927 5320211.723 7836538.387 6790684.536 5103223.674 4618976.481 6864470.722 4545190.966 7727466.144 4635626.075 3736528.25 6632031.775 5629839.086 2452324.481 2956509.462 5972514.427 6375422.711 6823594.666 6503507.393 4230069.19 9076058.715 7562144.423 5852045.52 7880774.413 10809006.62 7290627.127 8585279.068 6711368.385 9291420.778 7005124.938 5506173.547 3986284.559 714840.0458 646888.3609 150925.2107 0 975177.899 2751157.532 6456457.497 2408675.744 5346631.542 3722936.5 2797679.504 5408085.011 2569992.31 6610315.906 9095662.884 1891104.106 4635426.435 6771676.852 10140841.02 10800141.67 5009789.169 4874943.039 4725467.228 5366105.972 2967378.197 2596851.153 4673464.006 8184130.286 4852876.556 8800652.063 2624446.77 6604654.967 6756530.963 9039736.547 5451884.293 2276060.621 7656070.646 4949176.249 6054902.57 6032504.072 8487553.6 7666471.891 6313127.801 7560015.878 2661848.674 1650965.183 1020564.012 736511.5204 4944958.157 471.6523_27.9 - - - - - 471.6523 27.9 4 471.9354_28 0 2604518.312 558028.0356 472991.3949 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1852575.845 823227.7843 1522370.919 1139860.945 705870.169 869131.5529 382118.8878 302786.266 201755.7359 132400.6938 1329962.788 124268.244 141376.4581 0 96213.62441 146482.6067 548177.7328 134937.463 149872.1702 126297.2802 165395.3775 120607.561 108248.6793 780352.215 128239.4823 0 154592.3052 1006484.523 124903.7635 1298883.763 109032.2718 105583.1757 137670.2725 157109.7357 1323063.838 125931.3636 0 725008.7464 127582.7283 0 123889.8142 1668246.458 1857749.183 222312.6669 613281.5062 772661.33 3092426.979 96836.44106 2687807.743 714353.3678 1051125.214 1182575.458 1049688.249 406568.1513 174391.2779 183117.6741 0 608321.695 467893.261 1456694.022 144134.3103 171624.7125 203291.3141 0 792839.2886 192272.3578 143298.5307 1314760.55 2087358.86 197775.1687 171155.787 167686.9445 170482.5598 184237.4442 690699.2434 191782.1607 2254715.907 171911.7191 0 0 180108.8676 143042.7965 175442.4712 280730.2226 140343.5379 153745.5376 303818.6935 171798.6944 448552.3845 1742766.536 160934.9883 221356.0591 176763.5268 187552.6239 152707.0437 152289.7095 3636901.853 2364525.281 1132002.618 759202.5008 994350.8476 1451083.06 135746.0318 166994.7609 405804.4816 130152.1859 128511.5338 140828.4259 893312.5923 119163.7329 111833.0444 161015.4312 93975.54493 97170.2236 0 973808.6774 115106.7689 976034.2326 75926.56688 1329192.949 179955.2088 1597309.903 515107.8987 95058.90591 294440.098 0 148982.7792 0 159967.4424 97776.78303 112958.9963 2316205.006 0 98114.80321 719931.5224 476246.2261 110358.6051 84113.76567 2806230.672 2074799.045 77493.4068 574892.1719 974521.5337 459682.3351 1316622.316 471.9354_28 - - - - - 471.9354 28 4 472.2677_178.5 370066.8833 0 0 0 436948.1924 422254.4643 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 381793.8215 382281.5215 0 0 0 0 0 0 0 0 0 0 0 151967.2351 0 0 0 0 0 0 328680.6562 320569.3395 0 0 0 0 0 0 298630.7434 276988.4578 178762.7328 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259682.6318 259925.1647 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258713.9043 248161.092 0 0 0 0 0 0 423420.8511 463681.3425 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348788.5522 364194.309 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288308.4401 297556.2276 0 0 0 0 0 0 387316.4544 349356.9435 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297819.3238 307379.0486 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237361.1734 260033.9125 0 0 0 411536.1925 472.2677_178.5 C08187;C08944;C20725;C20736 Cabergoline;Ginsenoside Re;Ginsenoside Rd;Gypenoside XVII;Ginsenoside XVII M+Na-2H;M-2H;M-2H;M-2H Multiple InChIKey=KORNTPPJEAJQIU-KJXAQDMKSA-N;NA;NA;NA 472.2677 178.5 4;4;4;4 472.3321_236.6 0 0 0 0 160590.891 183984.1952 202992.2724 282500.2043 218053.3061 193440.8657 261303.6964 184146.7618 255612.2844 198125.2243 154479.6095 232891.8564 252962.1556 188910.2557 282186.8284 268877.1724 185255.5606 230744.35 233862.7337 211882.5601 361320.7894 345439.0094 211389.2079 182597.5184 287930.2437 181692.2103 164536.5779 204969.751 273871.7415 252580.2712 266870.753 170709.5849 395195.2273 179427.3576 0 86168.87292 0 0 0 844287.4762 0 0 0 0 0 72151.70094 59176.73412 0 77551.79312 121994.5721 0 95609.01987 0 0 361219.7509 117033.282 144414.7342 132777.8207 0 0 0 0 90291.82384 495239.5259 0 165301.763 0 133244.5095 138630.9767 106158.6057 0 157193.9846 370111.0317 156894.2341 171991.1387 135266.6153 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1169104.743 711853.1049 894048.1223 1090713.04 909061.3922 1000767.624 1625147.678 860623.4445 1090095.793 649537.3686 1064325.286 853575.5921 571821.9273 952098.6456 798578.0818 1342274.924 886009.4833 954673.8603 1037484.651 1219276.184 859721.8353 1001387.931 1304443.181 830055.5021 1058555.861 1392292.054 1125920.609 999620.9954 948254.4022 944145.6867 633519.9792 959969.4214 853435.2689 1058670.83 1125230.359 764165.6774 1407662.471 952791.5187 0 0 0 0 0 0 942377.7839 1013116.772 960392.3214 1202305.679 551656.1036 884136.5577 816344.1242 1213942.426 1529281.74 751741.028 822764.8103 711210.972 1467834.814 851512.1843 592200.3109 672143.3589 1055027.459 1180254.498 772330.208 1595170.831 988340.1499 625012.1883 911080.5321 1053293.047 622559.6003 906010.4056 760366.2131 1062915.895 1077271.893 1220630.217 959471.6059 782676.0963 835862.2317 807094.0731 1520839.194 904207.8905 1034306.496 792696.5059 1485672.903 1131687.418 1271951.041 1037172.566 0 0 0 0 0 0 815931.7964 859705.3773 1457343.254 933775.7097 851622.8327 1131684.355 1225557.064 970726.6678 1414299.831 783055.5094 786369.8218 844285.0134 1618195.06 1279339.314 2045024.338 1177411.775 1031453.766 1109908.954 698535.9264 817801.782 878332.7505 902767.2765 553767.1339 830995.7864 402999.6777 950360.4176 838833.1686 984847.3154 962183.6441 628840.5005 798289.692 524873.4935 771620.6345 744459.4756 1038482.468 822635.7463 1071857.962 1049831.713 1114239.447 0 0 0 941569.0337 472.8547_52.2 C11744 Salvarsan;Arsphenamine M+Cl Unique NA 472.8547 52.2 4 472.8791_194.1 675321.2729 871926.9358 1106209.664 1058963.027 1092375.324 927855.757 777276.7199 721552.8605 709585.0399 597738.3287 708473.561 696679.47 726803.0074 659351.0352 691174.78 618623.7471 641440.1014 651980.6067 651240.7919 722323.9075 716185.983 666655.0951 643692.3394 695836.1983 617744.9487 578131.482 712202.6957 735779.5561 668892.8882 962254.994 712096.8963 687380.8384 628162.4769 629999.716 926843.0502 949568.0501 717107.3354 657892.4875 635060.1267 645716.5818 649254.0283 641813.7176 576895.074 624472.773 548791.4845 561689.6367 515529.493 604275.6361 946482.4957 687484.2261 836919.7354 931257.7894 1282927.963 1172915.733 863685.9604 807625.2516 800784.7046 756338.3562 843652.2179 764703.0628 797965.7007 776969.0264 740932.733 686602.6643 702664.0716 744137.6816 712464.4923 645187.9109 695655.6388 688597.6764 725222.5353 675625.4341 638981.9212 663918.7686 687507.3828 697409.1139 670157.5636 662903.7343 682666.029 651567.254 670984.7716 646812.4162 678840.9961 685063.0668 672240.0565 628965.6932 641816.3629 648289.2976 677309.4392 653133.2243 651332.7926 682520.0133 605425.0005 595221.2678 407870.558 512756.4787 430025.3879 179449.7205 154647.9984 468583.2388 1164349.391 1127917.479 901846.6072 816717.5001 788981.4305 723795.4964 760846.2874 798441.1878 763650.3128 719547.1186 695860.3404 718140.9019 685244.5007 720622.4254 739655.1459 741046.3485 744072.582 738618.2751 730737.3961 758722.0985 720999.5785 675344.5313 693876.0825 714090.1091 703339.4432 712174.3153 659857.2304 704537.2647 691953.9829 703525.3172 738601.7596 682974.0749 733831.7934 786460.8705 694327.4051 694799.4471 683571.9347 714112.0296 714109.9277 722170.3747 632006.7537 631562.3376 602182.8293 435084.7739 479119.8043 911067.0089 317110.0702 1005409.242 1202341.223 1129474.43 958866.5059 857058.3894 752945.9296 759367.6099 790131.3889 734409.4652 912130.812 921042.3592 683998.1087 730552.6722 721687.4214 650539.3394 673135.6926 696721.1664 719578.0634 713351.3686 719651.3942 682535.8864 702624.1244 612853.744 596998.7528 627226.2371 612168.0844 616114.0909 637390.4902 595587.5578 610831.234 683952.1502 624490.0194 591315.787 656348.353 623417.0922 599030.3868 582586.3839 600548.7055 557374.454 575853.8082 491657.2422 504825.0155 573288.5829 801026.5842 472.8791_194.1 - - - - - 472.8791 194.1 4 472.8802_28.1 1567293.198 1437107.379 1170298.699 1230584.508 3197901.345 2928245.719 1265814.514 659511.6766 783236.2022 0 1456299.122 1525340.012 1964014.399 667487.2322 1386421.507 0 1659907.151 954234.6589 1558470.077 843023.0575 977229.0327 0 1222482.003 3060009.846 1832150.567 1320918.223 2150875.102 2082605.607 1571593.214 880723.1553 484317.6161 2818146.28 0 2225011.653 1681969.802 703573.6473 436120.8061 1630937.315 462353.6714 1530971.712 1004279.794 1466893.399 1296679.461 1073711.945 1854698.193 2686084.749 1420540.921 1242642.126 817729.9024 1330205.319 1187476.225 1874092.252 1318089.36 993204.3198 1111535.956 983408.4615 2037186.429 541004.2732 1529188.06 2613401.18 1891913.375 1891638.26 1799874.399 1114110.162 1112771.531 1053232.795 1094325.738 1573513.387 978206.0757 943281.0498 622703.3182 1643044.312 2246172.95 1770190.155 451272.7185 1143394.682 506807.6972 1219777.962 1829908.559 181809.2779 1313998.667 2302061.468 1776653.111 1659139.215 641811.8164 2181468.776 550794.698 841031.096 444090.7312 18227.35484 690885.2886 777292.9962 3191189.469 2328142.945 1727207.625 1642351.723 1948133.336 1785458.532 1416001.803 2353744.64 2152237.77 500847.8962 1711948.907 597867.8937 1977723.408 716975.9202 300552.5889 1963590.216 508746.8882 943386.2204 1481402.337 1299677.509 1689628.985 489840.9982 2009602.346 533196.7489 1006663.285 1329503.806 1235709.193 1620141.897 1987185.377 1499983.373 993545.5172 755897.7884 251660.3589 781871.8068 1369150.977 242957.745 1291146.516 2497739.752 524221.0396 1392068.508 498131.5856 405283.6125 1636408.433 1954812.007 872091.3229 390643.0487 1229521.644 1733679.733 2644456.283 1800483.2 1314790.031 1806404.805 1107084.715 1904598.662 1998354.027 1724919.481 757101.9173 1468044.282 688773.537 1013208.906 1196274.194 1136970.637 1308502.054 659837.9441 1362394.185 1618429.961 995955.1438 765615.7066 1221580.892 986795.2747 1818943.093 1055044.694 1115185.83 938347.4079 786814.2081 1260034.631 3686509.233 254700.9 878202.9509 1131893.136 847328.7496 1511019.473 1741457.796 991264.3315 705945.3859 1911530.275 852709.5501 908746.9173 645556.6658 1001368.414 1142115.292 778111.5023 1296129.866 1736555.559 865125.2776 1955051.184 3087563.379 1914780.599 1349130.547 472.8802_28.1 - - - - - 472.8802 28.1 4 472.9381_42.5 0 0 0 0 0 0 2007930.8 0 5819212.418 4613494.841 0 0 0 0 0 4512106.364 0 1678690.774 0 0 1669396.057 4906989.883 2892167.862 0 0 0 4519576.186 1766098.459 0 0 6387335.462 0 3925459.786 0 4009396.436 4136701.661 5345452.309 4316424.697 5539031.201 0 7949102.215 0 0 1122378.611 0 0 0 0 0 0 0 0 0 0 0 0 0 5019192.896 0 0 1815404.405 3450900.036 6278338.58 3665997.265 0 4305334.757 0 4010673.624 3340079.45 0 2740576.307 0 0 0 1705019.326 4644231.126 3425588.022 0 0 4677477.075 0 0 0 4855778.521 0 0 7577256.462 6196616.195 4059815.115 5953701.881 0 0 0 0 0 0 0 0 0 0 0 0 4327933.58 0 5536554.095 6289164.893 7012603.089 4209502.1 0 2813387.458 0 0 4437716.878 0 3972686.326 4304832.944 0 216838.5977 7174403.123 0 0 0 6472096.727 1567537.506 0 2815805.779 3542392.178 3505162.74 6198206.385 0 4242451.155 3871822.533 4829652.434 4895756.23 0 5871132.343 0 4651907.816 2605406.418 5242777.866 0 0 0 0 0 0 0 0 0 0 0 0 3260623.383 0 229407.4074 6293036.433 0 2983040.087 0 4911745.93 0 3497299.7 0 2711330.592 3096519.742 0 2347390.064 0 0 4686363.76 0 5645455.838 4386055.338 0 0 0 0 7131020.116 8321119.36 2131946.459 4363644.844 4042926.288 3993945.868 4220705.1 5020830.675 0 0 0 0 0 0 472.9381_42.5 - - - - - 472.9381 42.5 4 472.9436_34.4 0 7417033.811 13759247.96 16439552.56 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 14808819.06 17244565.95 10748465.43 10858882.38 15169878.03 16092540.24 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 8718430.836 13277238.73 9955073.623 10739605.94 16090487.88 16113619.21 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 11339463.51 14478402.75 10020264.7 9783320.837 15654381.45 15882545.2 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 13534806.9 17098211.87 11591624.99 0 472.9436_34.4 C17162 Aerophobin 1 M-H Unique NA 472.9436 34.4 2 473.0281_185.7 0 0 0 0 0 0 0 38023.41367 32251.17176 0 243521.6469 75806.29733 268065.415 23352.97765 0 167547.6154 0 0 301983.4458 0 182776.5395 0 0 140109.5802 0 0 0 413666.2161 0 0 145846.8417 47792.04422 0 163661.4389 109550.6242 0 198887.1609 310250.3159 145521.9554 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38526.98294 0 0 0 0 29536.26855 35276.8633 0 0 0 0 0 0 0 0 0 328469.0881 0 0 0 0 0 0 132839.5888 0 0 0 0 0 0 0 0 0 46940.6215 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 43549.98536 60127.23338 65563.7945 0 0 76028.21907 0 0 0 0 0 0 0 0 0 0 0 0 0 0 77192.56639 0 0 72614.56441 0 0 0 0 0 0 0 0 0 0 0 42281.25841 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138529.7251 0 0 0 0 0 0 0 473.0281_185.7 - - - - - 473.0281 185.7 4 473.1608_182.4 0 0 0 0 0 0 0 0 112198.4784 0 0 38994.21041 185202.7426 112861.3008 39107.02244 90044.75637 35800.34874 0 169627.7943 77662.70554 197810.4175 24133.60061 140837.7217 60424.36512 0 414749.2043 99049.33327 448760.3117 39501.65796 0 0 80933.29041 119048.0561 118079.9939 0 0 71657.08306 0 135368.473 63043.69808 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133998.1501 0 56075.71282 0 224585.4584 0 0 0 0 0 51108.93713 136575.3688 171000.8375 275403.2132 92315.839 64108.81866 122734.684 0 0 34527.99663 83164.11146 0 0 244714.8901 78445.76391 112700.6493 0 80179.79635 0 70351.09714 60412.77975 78552.60192 99021.61172 125661.8071 0 70920.63505 75100.8209 83458.80959 0 0 0 0 0 0 0 0 0 0 87134.793 88138.03742 0 129011.6102 0 100367.9715 635978.917 128695.1221 93900.33701 53733.89185 0 55083.28493 55888.52059 126712.4269 0 89039.09954 85453.26669 96275.4644 0 0 166190.3231 97771.53064 93825.37073 81138.1423 226092.4569 0 64428.32094 58274.72995 0 189552.0982 93720.41793 78147.1506 81765.08857 0 122590.0962 82702.65601 103773.3964 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145663.1874 35004.08836 0 0 0 287000.0228 35353.45106 146708.9422 56889.21185 0 182480.3317 229516.3881 145993.2471 125810.3918 0 0 0 75183.98127 71759.71767 0 0 68304.48445 0 0 0 0 0 62062.19806 0 0 83705.29189 130774.6513 0 0 0 0 0 0 473.1608_182.4 C00835;C03684;C06313 Sepiapterin;6-Pyruvoyltetrahydropterin;6-(12-Dioxopropyl)-5678-tetrahydropterin;6-Pyruvoyl-5678-tetrahydropterin;Biopterin;2-Amino-6-(12-dihydroxypropyl)-4(1H)-pteridinone 2M-H;2M-H;2M-H Multiple InChIKey=VPVOXUSPXFPWBN-VKHMYHEASA-N;InChIKey=WBJZXBUVECZHCE-UHFFFAOYSA-N;InChIKey=LHQIJBMDNUYRAM-DZSWIPIPSA-N 473.1608 182.4 4;4;4 473.2155_186.1 12334896.52 12448117.85 6159212.999 6069194.445 4894066.457 4871000.888 13967914.58 17860658.06 19405588.85 17342126.78 23474520.78 14127976.38 24197790.75 16451748.55 11865755.33 20496909.47 12006379.99 13313837.64 21530090.44 15050221.46 23792065.92 12653952.54 17348374.97 18058026.4 4443559.621 4471306.272 16343057.4 36357723.98 13228732.66 16191002.5 24972123.22 22397563.62 17808497.32 23791845.49 23918106.49 18931826.9 16243145.05 29542986.41 20742893.94 16999098.14 10410441.91 15312102.15 7859424.717 11118222.58 4576035.074 4520376.147 6343140.274 6322519.836 11379849.72 24459822.91 7147742.782 7192659.917 4488637.139 4579680.638 30268407.89 26737016.26 16726975.26 13387438.95 13433910.31 17560652.57 16243376.1 11356041.24 14418278.99 11376281.66 11229022.6 16237017.93 13911951.06 28716799.56 15415936.38 13749278.65 22811172.68 12839826.99 3346338.957 3435512.754 11738943.76 20766032.01 10550716.56 25765021.37 17538034.55 16351143.56 20831565.08 19602284.18 12497638.1 16824905.01 10404551.56 23777961.54 11792889.01 19773763.24 16189139.49 15179526.15 11345546.01 16465058.55 3428383.378 3059258.29 6013823.56 6473783.965 22847224.61 23472531.58 10014815.52 10217768.58 1697792.062 1763589.739 18780127.99 19614841.11 24970846.95 24089372.81 16853570.52 15919679.99 9128353.494 18418637.14 13541440.39 9680520.708 11358034.68 9619631.544 17212623.36 23528063.8 12695912.36 11371935 18898496.18 12983334.82 1641118.663 1678114.715 24624662.54 20239421.64 17302884.22 15213534.02 25139303.83 14977317.2 18502482.35 14598773.61 12186578.01 27717739.92 15052554.08 12877485.06 14387928.17 16407016.48 19713631.43 13912512.71 22534336.1 15589446.3 942791.889 878337.958 10175967.1 10164575.93 24241038.79 22582613.71 14295904.64 13943836.27 4111903.365 4043234.389 22175155.4 10886401.1 15521109.96 14243779.67 8357987.567 13539547.35 11871952.27 12671166.61 24374182.7 13167883.87 23776973.15 12248836.65 10049756.02 23141856.01 10056902.73 27303241.56 11673038.72 3690135.782 3434929.317 8628652.354 15827033.07 17026741.18 10811803.64 9418833.233 19543212.72 17942530.3 11676481.12 12361449.42 21032007.66 21495504.11 19653838.42 14333681.26 14086328.58 18317269.18 28374009.41 2250906.058 2677753.015 16115196.06 16197123.47 27087897.54 25411957.58 473.2155_186.1 C10671;C17049 Agrimophol;Picrasin A;Nigakilactone G M-H;M-H Multiple NA;NA 473.2155 186.1 2;2 473.2316_190.1 0 0 0 324141.4012 0 0 0 0 473017.0163 0 0 0 0 0 0 0 0 0 0 0 293041.9177 0 0 0 321983.3627 272077.2027 0 0 0 786940.6618 0 0 0 0 0 1153876.832 0 0 443786.7893 216095.29 392755.1619 0 479021.9125 427450.621 441518.5522 352767.6988 489240.5143 372466.4689 504751.1201 0 353268.1731 192373.8835 176338.527 263606.2535 235495.8365 0 143586.6515 345702.44 185168.7201 53397.24624 228598.0269 486482.964 1154604.819 419653.2303 493857.3797 301849.4833 285750.787 135430.8717 345468.2904 396061.2263 472856.078 723867.607 467430.1404 599295.8452 486214.0294 310333.9033 866366.0937 250093.0677 378501.0417 384424.8718 341773.5544 422313.5024 571426.3271 536217.1782 520641.295 448651.9623 710416.2034 340611.8919 654116.9733 636677.2381 556346.7787 477864.5959 909050.8981 888802.4056 260419.5341 212749.5748 556602.2147 0 0 353011.8707 350562.1363 481567.4883 612975.4633 621449.2113 308171.3989 375253.6815 249469.0968 693515.1757 440659.4791 645512.8245 529027.2316 529676.4946 457991.8221 534125.3455 301790.5352 733185.9857 521193.4143 530918.5821 559615.9152 276047.5485 288623.9627 499896.1678 317138.6489 346982.5244 407826.5944 372196.6796 225003.7493 648174.3137 541480.9925 563255.0762 328149.0108 397124.1992 839623.7791 667864.179 475875.2166 306403.8128 332650.3005 605234.9692 772328.853 709257.4689 862127.1171 824164.1219 395606.5859 168324.5611 110218.1943 107342.8757 217496.1272 217332.0173 252241.8794 347779.0781 482831.9337 219650.5443 784532.4868 554202.999 247822.9689 371589.7515 1087727.445 1163012.587 316574.7507 268994.4871 424039.5023 415576.1198 442397.931 248863.8946 463983.408 249038.4986 375333.6903 370178.6296 340925.3123 765877.7672 715986.3448 464770.9123 514341.2598 556864.9287 738429.659 631949.7901 483005.8678 878310.4719 375130.2833 345921.1752 517750.0571 462887.779 492466.1902 463915.5313 452920.8371 824434.8627 884930.4647 578391.0136 221779.7308 317735.8004 473992.3264 473.2316_190.1 C09237 Roxburghine B M-H2O-H Unique NA 473.2316 190.1 4 473.2501_220.5 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 193096.4174 0 0 0 0 0 0 0 0 0 0 0 558516.4191 0 0 0 0 0 0 0 0 0 189287.5172 196203.3898 0 0 0 0 0 133704.8114 157264.8426 0 305179.6125 188501.7124 0 238543.1396 0 0 0 230495.4145 257304.7937 0 0 0 290678.1645 231299.8483 254687.7024 166712.0001 0 0 0 237888.3022 248815.618 271242.2913 346606.1653 334789.5503 0 0 0 0 0 0 0 146965.3547 0 193778.6752 0 453439.8775 278607.8433 309282.7244 170395.071 338180.6995 361144.5246 387470.7565 223202.368 249733.3217 338346.4646 364092.5188 358713.5027 424783.9909 233394.1356 259902.6295 404247.0137 310580.8197 384257.419 0 184777.6731 252505.6129 104731.8401 0 413822.032 288377.2479 287365.1669 364485.2667 266162.3469 122829.2488 278526.3521 0 119138.6908 90582.9787 224019.069 234887.6111 182014.9223 389366.3215 0 0 0 0 0 0 0 240728.7769 0 374257.4467 202082.6589 389907.3889 210989.5664 186261.0626 287939.4912 532852.6112 134566.4023 244818.5665 150567.9613 325452.8246 90382.3184 250668.7667 251049.6296 122069.0477 128499.8479 340168.5559 447031.5056 294062.8758 146676.5794 277318.5345 330339.2357 225434.1074 282952.3807 328752.6393 285730.7523 453871.4177 348713.0455 302542.2265 268375.5679 343300.5384 287934.5061 293819.6022 164607.0462 247129.6664 319098.1305 0 0 0 0 473.2501_220.5 C09086 Diterpenoid EF-D;12-Deoxy-phorbol-13-alpha-methylbutyrate-20-acetate M-H Unique NA 473.2501 220.5 3 473.271_281.5 0 0 0 0 0 0 849142.1866 1504254.853 1240698.633 4209772.11 3007706.09 2427755.01 2382177.404 2451156.596 4060660.022 3061288.192 1760251.066 3800836.301 1816445.529 2264595.189 4226005.729 2660824.323 2260265.8 1440847.921 1837998.525 1534384.333 2271392.661 1564934.108 2794077.35 2835382.255 3471903.767 2656423.59 2329622.552 2237381.989 4406849.362 3405872.289 4684946.013 1855271.225 1258815.101 713273.973 1905907.202 742455.4943 1453397.427 1793915.614 999578.0268 3426327.927 0 0 0 0 0 0 0 0 371109.4264 1261349.461 2948121.465 662491.4475 907466.8139 3277308.391 1669785.321 2106616.132 1313140.273 1238648.407 1704725.647 1808076.871 3131588.33 1746482.621 2429306.166 2365575.803 3895805.337 1999639.006 2099715.739 4772138.001 3167497.14 3558059.135 3400309.367 1846388.256 3125390.358 1498469.174 2015299.023 3096527.795 2296910.463 1440431.505 1514953.424 2451124.085 3166046.218 1166194.482 1099285.795 4082973.435 1904000.787 621972.2252 4440773.69 4866838.991 250908.1169 392573.1303 0 374580.3985 431361.0896 378123.2142 451481.0894 714556.59 610676.3698 770195.8254 1788100.889 2440041.917 2680613.392 1186540.525 1837821.038 1756300.698 1407278.923 1751168.633 1970679.665 2458017.221 3317392.993 2429241.651 896020.8235 3218306.978 2702212.403 2350518.767 2593732.604 5834039.533 3214257.828 2220635.8 1561783.089 1464276.288 1667226.71 2578835.141 920025.3001 880632.5353 1302705.344 1972257.967 3768964.836 3682608.324 2695880.646 2869757.78 1639871.612 1951492.506 1211897.962 1757178.343 3877423.043 6289278.267 682146.6692 591575.5757 514762.1629 261768.0011 280339.1945 0 449043.0499 537744.7484 678292.6953 730211.43 837966.4601 1050884.764 1515530.039 2884672.891 1937118.839 945439.6665 2743560.695 1319241.142 4263497.608 3217714.89 4104579.684 2191584.342 3067012.866 4273623.413 2407425.553 5292141.711 5418787.957 1153106.785 1000469.29 2203740.661 1033116.333 961642.5779 1162568.785 2611575.439 1691892.764 1138235.995 1209206.557 3759860.798 1787653.591 2984996.737 1219279.125 1074036.421 1556178.229 4823886.867 4389913.161 326037.6546 0 0 0 473.271_281.5 C20457 68-Dimethyl-6789-tetradehydroergoline 2M-H Unique NA 473.271 281.5 4 473.2794_183.2 1074882.633 1807918.776 2245080.695 2187498.384 1240158.222 1051737.533 1784741.563 1350536.01 1642609.594 1908859.192 2140422.069 4625423.641 1411682.179 2010912.333 1217007.202 1261982.672 2790567.95 2703602.233 1657837.311 1395355.204 1247982.076 1219313.751 1529025.488 3437004.944 880997.0267 845665.3728 1819704.134 2200169.748 2037963.144 7121741.891 3109064.875 2680832.728 1685966.367 2577877.449 2077651.874 4266696.053 1369239.088 1484954.524 1322874.302 1264932.379 2593895.129 1537468.23 2198311.013 3526258.266 1051054.123 1057886.454 1769116.645 1644613.062 1694833.243 1553958.611 2111962.041 2247674.061 1295006.484 1202511.772 2935215.787 2562245.747 5716849.486 2345749.275 3198513.671 2343118.786 3033591.637 4221479.966 5158881.972 2438738.133 2071966.896 2416214.257 2655098.374 3948835.422 2822189.571 2429975.098 2829630.24 1155828.323 713725.266 735733.014 2881570.334 2389120.462 1089897.345 1129136.409 1227000.156 1919781.187 1315661.524 1181185.177 991793.9557 1196390.373 943122.1589 1278084.783 1484633.323 2421537.778 1197795.406 3415167.737 1106314.373 1158964.105 834245.4044 754365.3386 1452185.046 1570488.959 1659400.496 2615279.19 2621800.458 2805904.665 1850773.614 1758340.52 2103282.474 1709923.292 1427965.962 3037653.348 2676687.348 1501936.041 1249803.684 1448475.735 1169361.699 1269878.168 1120558.993 3493773.676 1257338.683 1387746.54 1319822.5 3044991.794 1306353.2 1389910.872 921333.1813 834103.8186 1175725.006 1202835.028 1079918.193 2763174.474 1376266.559 5240270.819 5287585.014 2784911.585 1315298.628 3111080.886 1521514.654 1654276.216 1826528.875 1375657.154 4698352.199 1624097.626 1399557.251 4191653.901 888419.4465 838944.5093 1723408.746 1717093.456 2006635.148 1846691.482 2182993.129 2251682.672 1539635.769 1505632.395 1734424.556 2218487.621 4840203.986 2551176.758 2741027.083 2080738.232 1625022.598 6537805.661 1479235.904 1195883.155 2206128.583 2112810.485 4313294.233 1357539.324 3319995.161 2204170.706 1975488.876 962240.4012 930845.9888 2296354.114 1278190.631 1218645.665 1392062.309 1367788.861 1287627.883 1349620.277 1232715.822 1667977.305 1756287.572 1412894.36 1450170.001 2139161.721 1399948.983 3444631.034 3969082.788 1014566.954 1001177.612 1630353.164 1437703.11 1255915.361 1753139.178 473.2794_183.2 - - - - - 473.2794 183.2 4 473.3447_250.6 297046.6617 456478.5659 251917.8143 108688.9589 269296.5525 333092.9908 1134378.177 1199367.634 918846.4132 1097845.579 1416643.41 972684.8821 1029490.239 1162589.083 1353133.43 1809118.606 1074019.445 982907.178 1074544.34 1367218.108 995413.4138 933230.2859 1736811.313 681955.1454 314842.5597 314838.3839 1339734.622 1154118.316 993118.8257 1121156.422 1185224.495 1700566.008 1139800.629 1230712.876 1114177.242 1010894.889 1135734.677 1856964.839 1331986.682 1756055.161 958590.5994 1054284.735 802558.4019 797429.507 449865.8094 264430.5225 154260.856 182899.1524 430226.9333 406073.9114 0 0 0 422279.064 1188381.854 1467640.594 943975.9801 1407402.965 956602.4733 1100894.831 896987.9558 749894.4168 1395814.678 1421127.434 1071203.347 1292342.287 1337895.835 1967540.82 1072669.826 1069608.858 1128172.462 911439.0759 447439.3365 0 1122376.671 1373384.051 1060945.527 1543472.501 1113288.363 948686.5012 1260621.923 1267099.654 842740.0156 1168879.007 1024178.143 1294376.814 1191193.859 930613.8946 891350.7672 835374.2083 1333128.839 1330454.727 346025.0038 394757.6481 80627.68551 0 632855.6871 554927.5806 134768.6946 0 282313.9542 250726.1494 1232270.151 854459.5808 1473152.111 1251494.449 1078418.525 1457216.373 1131890.553 1656103.846 1130409.383 946908.5419 1053591.214 1151276.442 1312978.162 1183907.752 1026605.468 1051563.978 955311.2891 1241106.51 260850.173 269551.2815 1158528.801 1278949.772 1225504.085 822452.8543 1154806.123 850716.6402 892387.9442 1318557.368 1126700.382 1504220.696 1120902.851 1329780.617 1194433.981 1153825.431 1243975.135 1260308.013 1264080.84 1216736.618 249605.3947 70167.89029 0 0 562869.362 173177.1525 96646.96172 65121.67572 321924.0162 387997.4512 1203744.918 1235340.712 530422.8056 1271347.536 1405601.659 1116345.421 1009240.559 1386275.338 1332561.888 1321675.58 975128.9622 751517.6078 1095114.872 1474824.473 836810.351 1233474.988 1202432.26 328299.7819 750563.9933 1245826.471 900556.5065 915752.3314 1142171.523 918819.1997 1292114.03 1344876.867 851492.6142 1063029.018 2739280.576 1032630.868 982520.8499 1088521.08 1116194.903 1363881.149 1130290.096 296987.0214 474867.8838 167033.4147 129480.9049 225175.8973 553711.8525 473.3447_250.6 C03313 Phylloquinol;Vitamin K1 hydroquinone;Phytonadiol M+Na-2H Unique InChIKey=BUFJIHPUGZHTHL-CCNXOCMANA-N 473.3447 250.6 4 473.345_188.3 6776347.703 2945658.597 2116173.704 2082878.296 0 0 0 120305.8536 125723.8446 155633.0895 104474.7086 86041.06146 0 148089.1626 94581.89769 107977.6534 122683.5727 77967.35444 108499.4382 0 162211.8258 165323.6613 0 146415.9383 0 0 73884.03703 0 0 150797.3061 191437.809 136337.0097 59177.98658 0 0 106799.3448 93023.22752 131571.6102 77482.53094 105380.9183 0 154759.3849 0 0 0 0 1931510.085 2174284.367 3021153.963 2810129.307 3667088.752 3692251.442 0 0 208935.6212 96745.60826 173372.9201 0 98201.38847 0 0 0 0 0 0 95539.95957 0 0 75227.65679 0 226922.4633 43872.67453 0 0 51917.46502 161470.1522 0 0 0 0 88030.11113 74053.7357 0 0 0 156856.8612 0 224286.1213 0 0 0 0 0 0 3703350.198 3610924.019 2772551.535 3358838.032 3131258.222 3226413.961 0 0 0 0 0 0 0 34830.7337 0 0 0 0 0 149625.3353 0 0 0 0 0 65684.2049 0 0 134633.4053 0 0 0 74572.81438 0 0 0 0 0 0 184626.7679 71336.67835 160058.7009 126678.5726 0 0 130095.1037 0 0 3235767.488 3324871.971 3419781.742 2019963.511 1724473.46 1693395.871 16294.19089 70105.74989 80147.32922 15605.90853 0 0 47483.14112 38187.88718 28015.23858 52371.71416 84515.13479 16422.56048 138579.3835 49500.60889 96874.52084 38115.53586 15242.53216 105715.4193 183251.9997 50267.5868 39468.88337 16002.49091 16350.07418 16588.99549 0 65041.42795 24987.68709 24005.41003 27099.77849 16031.37744 20891.60389 36750.03981 23337.24025 0 19166.24105 15938.23863 109245.5155 14823.40748 0 1886363.842 2422615.846 2282008.898 6522893.527 473.345_188.3 - - - - - 473.345 188.3 4 473.361_254.7 12300662.36 9473463.995 7169061.783 7180401.586 0 0 0 0 1514818.835 0 0 0 1158591.233 0 0 0 190650.8468 0 0 0 0 0 0 1528679.514 415012.135 223118.3842 0 0 0 0 0 0 0 526456.1881 0 2294462.128 0 1758987.351 0 0 0 0 0 0 0 0 16527723.21 14936351.52 9435739.547 4083713.845 8178307.927 8731128.686 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 25440.95 0 0 0 0 0 0 0 209692.4688 0 15094751.43 14522790.78 5320994.342 6272612.449 10799744.4 10289244.3 0 0 0 2287773.914 0 759513.2634 1246896.808 0 0 656625.1986 0 0 0 0 0 0 0 0 0 0 0 0 0 749460.1595 0 0 0 1249725.958 2476064.801 0 0 960210.008 0 0 0 0 0 0 0 0 603611.0151 2251402.343 16416032.92 15565890.5 9438265.999 5169413.562 7572092.332 6996383.601 0 0 0 0 1158194.119 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 13875298.31 13709978.94 8883192.086 10265649.98 473.361_254.7 C08634;C08789;C17419 Sapelin A;Bryodulcosigenin;Soyasapogenol A M-H;M-H;M-H Multiple NA;NA;InChIKey=CDDWAYFUFNQLRZ-UHFFFAOYNA-N 473.361 254.7 2;2;2 473.6488_25.8 13893743.31 0 944039.646 0 6783822.819 6998772.097 15122985.07 12430827.75 10048229.58 13968019.69 12663814.25 12259963.57 10045402.49 16006376.92 11309616 14174659.15 12020635.59 10768656.31 12126903.22 15248149.05 15003562.32 14951448.92 11589982.22 13283026.51 11206669.85 11747967.83 11190225.86 14089619.81 16348705.14 10902215.64 14601696.48 13823107.13 12070362.21 12038456.11 16134734.28 8654862.098 16307169.45 14670449.86 11752563.43 12270061.47 17249644.81 14459915.92 13954361.38 15831137.68 7802193.501 8914984.582 0 6024686.147 0 3463504.276 5017083.047 935531.0016 7754185.07 8520448.586 13020616.44 11986227 14603651.19 12843754.04 15306607.86 14094502.93 14179044.97 12936330.11 17747840.55 13096980.69 12525754 13282761.66 12182503.21 9873970.272 9131088.918 14624521.66 12479179.53 13301314.7 12435719.61 7447506.633 11885993.33 13903753.46 10029349.82 9769355.964 13005935.19 13211898.18 16003152.52 13245540.35 12829836.98 15304898.04 12263987.03 10730460.23 13525277.98 13306199.79 12203656.46 17336162.23 15284119.02 13713645.99 11351044.14 11823937.2 1772516.981 2157484.948 0 0 950532.9138 0 11053682.88 7214146.386 12232466.83 10043284.93 9232215.959 11784028.75 13515583.86 14434501.26 14988609.44 7688539.227 9758245.991 11082931.59 14509949.51 10379442.37 11666958.66 12415976.58 12855850.52 9344189.313 10800182.17 12797042.48 13762479.69 12656672.03 10785334.09 14326095.85 9452575.077 9190624.753 14044460.39 13831204.54 13137294.55 10311607.42 19764122.36 12409188.59 14314788.42 14451697.79 19145181.88 12730957.05 14961238.76 14506110.57 17123613.27 17558974.09 12961089.49 16093792.54 0 3046446.962 0 4697930.025 3030546.122 5158100.739 13033637.03 8847554.79 13797147.48 5864808.093 9187722.874 12221879.79 15102556.42 14235269.26 16432468.54 11308516.58 12408436.26 12607628.13 11391984.11 16970272.65 11702556.08 8767784.892 9016767.982 11807949.29 10977165.78 7537156.4 11698163.15 16903152.62 14393083.49 13765861.69 8981242.849 14386765.24 11941529.12 14968273.51 16217780.54 10376731.67 17291001.29 16192974.1 9227300.939 17395318.32 16051762.51 15789386.69 18141797.11 15298851.39 10544007.01 3029812.159 3008320.795 2543106.104 13764870.64 473.6488_25.8 - - - - - 473.6488 25.8 4 473.8205_147 0 0 0 0 0 0 80412.84705 92211.43586 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 57703.59177 0 0 0 0 0 0 0 0 0 165516.1824 0 0 0 0 0 0 0 0 117123.0465 0 0 0 0 0 0 68616.16114 91153.29888 0 0 0 0 185681.4946 0 221328.0548 0 0 0 0 0 0 0 72650.86147 49852.33249 0 0 0 229657.6969 149534.3817 267921.2357 0 0 0 0 0 0 139382.6663 0 118924.7771 87956.04703 106549.7031 0 0 148267.5412 82003.45552 0 61910.4409 131790.0556 0 0 0 0 0 0 58616.07713 0 182387.8568 0 236788.4037 62327.18938 94746.1948 0 0 0 101820.2735 0 175938.4725 42253.01765 100262.3056 0 0 199453.6975 83340.28695 64248.3761 146280.3487 63035.62306 0 81701.092 76799.41759 133557.8512 0 0 80384.08364 0 0 0 98373.98654 187346.8925 0 0 22376.05176 0 0 113712.9155 0 87146.23384 0 117406.0238 0 0 0 0 0 65850.72887 0 0 57154.33319 0 0 0 0 0 0 108577.3307 149145.4377 0 0 0 0 0 0 307738.7629 0 0 46815.00803 60030.32939 0 0 0 0 90901.63546 0 41218.38088 106367.434 158958.5694 0 0 56756.4513 0 0 119712.6129 0 0 0 0 473.8205_147 - - - - - 473.8205 147 4 473.9414_43.3 0 0 0 0 0 0 0 0 628505.5751 165037.675 0 0 0 0 0 586892.6943 0 0 0 0 0 241525.1965 0 0 0 0 110514.8212 0 0 0 379478.8407 0 0 0 151488.7883 0 266373.1957 128727.8334 395582.274 0 661091.8371 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 406481.8802 0 0 0 268517.3891 259775.0501 351653.463 0 390157.7716 0 394782.8156 200597.8414 0 252302.5983 0 0 0 0 261550.1142 294398.9618 0 0 240677.8699 0 0 0 370206.369 0 0 574277.2754 258061.2039 350088.5462 374254.4722 0 0 0 0 0 0 0 0 0 0 0 0 347973.3319 0 641124.8819 726057.4347 621013.7236 501713.8689 0 37630.42279 0 0 330656.7946 0 291762.3135 336941.6086 0 0 808363.0931 0 0 0 746169.8263 0 0 0 348009.5082 0 344218.3939 0 398965.5044 343038.3469 304089.8069 547374.7613 0 599760.1335 0 366183.3832 0 649304.0198 0 0 0 0 0 0 0 0 0 0 0 0 336018.9823 0 0 490988.3116 0 302867.2473 0 317918.5658 0 188192.6635 0 90549.32282 247492.6185 0 0 0 0 174932.5303 0 291358.6939 371638 0 0 0 0 729616.7335 847678.289 0 567631.9726 128693.2791 172219.0275 266793.4673 245832.6922 0 0 0 0 0 0 473.9414_43.3 - - - - - 473.9414 43.3 4 474.0897_196.5 418206.468 435804.5493 736648.1866 867175.6374 889081.7562 726683.5235 408212.934 285175.9379 266601.8087 186974.2478 219945.9533 281714.2027 299716.8256 228294.1891 257530.0591 184164.7186 169948.3686 236202.7513 275406.067 236581.5525 239009.4977 256447.5711 206655.5617 413118.5661 183867.3127 156580.408 310078.0298 434488.3108 232291.2549 934509.7252 338064.0992 287310.9992 203653.3274 255214.815 260989.0115 901423.9272 324328.1206 335735.985 425403.3431 422455.3723 383593.2907 369396.072 317095.7656 324162.1994 164538.7117 208079.9795 1084127.504 1223773.664 633315.1142 1020457.942 645326.7153 960014.4339 1121824.559 1185587.097 814064.3827 605804.8929 419060.095 394637.5335 385683.6082 399246.5352 358573.7994 326942.235 368990.8521 146485.5088 158638.4583 252702.475 299555.9797 229909.5105 255409.1103 216468.9286 397417.7095 278177.3383 267365.1711 273362.0881 244878.4037 311033.3569 280344.7859 261019.2696 270714.2854 216582.5825 256213.0448 245994.5523 279179.833 272730.3058 267178.6449 283038.0501 251623.7653 239899.6923 252444.7479 229781.1484 276103.4881 274265.3027 187822.1173 189246.1344 689739.3345 789353.0064 950141.2488 911728.9411 823564.8903 963964.5984 1079986.092 1135251.77 771922.0231 694479.4999 502581.9847 482561.4782 427684.1033 494676.3946 464754.5221 294348.0463 245292.2685 207431.9551 280226.2808 263562.4572 346975.6979 247441.5939 262320.0342 318491.5075 279691.0718 266109.3137 250938.9077 243407.2256 250564.2614 247609.5388 248098.6091 192533.9521 256837.6488 240789.131 254590.1402 208429.6585 205307.7292 247382.5364 340600.8054 388576.9375 206271.8435 234206.7989 220740.9412 191212.9087 227851.8383 296014.2072 144335.9851 179105.7436 726647.4045 815568.1301 889698.6326 852188.1927 817089.7642 842295.5469 1021439.812 968426.0467 794443.0217 723972.2336 558133.1574 533803.4849 495981.3052 342940.0724 932929.1995 997045.8403 480423.5973 355546.1934 386124.9035 332161.9212 290075.1638 367099.1618 427233.377 414562.0763 397991.1459 321080.1849 348197.6141 198105.6194 129520.3471 224265.3168 168215.7009 259033.4424 149810.6351 145859.625 131476.6212 313577.1706 172901.3047 184704.129 217653.68 221721.544 166451.4429 142483.7824 134935.2597 124500.0363 129338.3135 157205.31 325219.3943 324120.4398 261950.6778 474.0897_196.5 C17271 Glucohirsutin;8-Methylsulfinyloctyl glucosinolate M-H2O-H Unique NA 474.0897 196.5 4 474.2188_186 3347765.769 3224069.648 1675858.485 1721166.105 1375654.223 1426046.728 3880657.161 5153616.401 5598216.425 5082022.326 6523769.085 3899591.06 6929652.365 4771883.111 3361944.837 5682446.996 3365669.039 3883311.496 6297653.007 4222720.533 6765652.172 3592396.178 4875229.469 5086968.037 1316470.818 1323222.531 4595117.465 10289262.55 3743996.328 4570595.117 7152783.236 6407667.901 5183287.194 6705879.573 6860881.841 5262630.503 4614113.492 8408885.775 5858213.281 4921864.869 2978797.523 4394419.073 2245403.524 3173403.289 1364634.892 1299011.231 1831533.738 1732959.174 3099350.46 6525381.369 1897602.78 1986715.032 1331258.623 1285429.832 8614339.072 7561958.269 4710878.338 3791063.96 3825596.616 4899699.309 4555253.032 3194123.403 4111234.605 3200477.819 3125365.868 4527103.987 4020330.133 8202504.413 4349712.752 3987823.251 6496621.722 3606998.658 1057973.694 972222.2263 3350284.594 6084612.393 2977248.887 7575209.914 5022596.55 4751292.366 5878851.92 5596724.644 3617786.618 4788101.666 2950951.44 6706839.985 3335835.991 5739640.623 4555529.634 4309418.963 3175517.858 4566551.146 975884.3533 926357.809 1641916.941 1784789.871 6342889.084 6437247.425 2848927.398 2851880.239 414386.7741 435943.7334 5240646.749 5516779.515 7150768.425 6776301.274 4871996.524 4437062.566 2543110.512 5213758.75 3859799.828 2630955.261 3114719.639 2630438.945 4808334.947 6730017.438 3483057.945 3272645.427 5368715.974 3689651.854 540453.625 446182.3128 7004821.881 5696980.945 4835471.468 4265938.764 7266744.795 4369428.196 5528218.605 4241689.657 3429347.373 7903987.44 4409641.006 3707684.372 4046659.1 4643765.52 5728931.176 4093703.209 6515030.603 4433525.953 240347.6626 293081.8998 2938893.709 2777651.934 6610172.754 6411021.602 3841319.292 3850959.733 1066931.735 1068204.151 6356671.261 3080051.507 4415326.369 4004934.94 2410012.143 3889690.404 3434837.874 3591060.854 6998276.712 3797290.374 6955588.844 3581190.917 2872416.593 6695867.985 2772504.321 7884695.432 3318797.609 1019980.496 977965.0295 2550771.488 4782291.575 4867748.815 3110798.611 2691040.205 5411646.336 5051103.801 3388412.117 3424864.449 5971867.834 6111330.366 5668072.747 4047102.688 4016396.872 5289975.911 8089520.629 612246.5015 707461.6113 4543452.173 4470335.171 7167357.904 6907798.979 474.2188_186 C10671;C17049 Agrimophol;Picrasin A;Nigakilactone G M_[-0];M_[-0] Multiple NA;NA 474.2188 186 2;2 474.2599_188.5 6725677.577 6302516.801 4628224.712 4589580.099 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 4779484.619 4624030.89 6247478.65 5085415.84 5870397.551 5771202.11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420534.7227 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5726149.324 5568152.14 5000494 4893274.544 5324158.257 5241159.049 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 5230382.723 5173624.196 4996598.37 4762677.444 4550211.957 4469604.676 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 5101009.018 4963476.257 5223162.675 8189214.33 474.2599_188.5 - - - - - 474.2599 188.5 4 474.2737_234.8 0 0 0 0 0 98667.90047 387686.7083 455297.2545 726390.1685 590198.0323 356562.4466 568331.8723 584113.8587 839944.5761 226263.666 202518.5435 438692.1173 941360.2151 801094.8893 272604.3135 647315.7507 561515.448 561897.4448 699801.1719 220354.439 634915.8247 844010.9121 916910.2562 713824.6745 401194.0282 363841.3071 1153544.823 657163.6208 695866.8575 389517.6957 695839.4432 858374.5686 134514.8184 337269.6248 748269.3143 809043.5969 393591.9675 428953.1831 509960.3099 399598.9481 420452.5822 890963.3316 0 0 0 0 0 0 0 163689.8394 350201.7734 269292.6006 285812.0704 892854.3708 960180.6281 470364.7394 322834.4283 794117.5087 314122.8187 309202.4861 865280.4647 689682.0153 381459.5303 616733.5506 522822.2122 909918.902 393653.4765 850454.218 902455.31 422068.7671 371333.7171 515265.6137 344754.4039 493433.5977 358145.1781 622931.8215 493950.9013 778444.1097 554236.0614 790975.1144 701178.7732 710592.9784 967492.4537 890662.229 883906.2796 600926.0492 620761.6697 347093.9862 602690.6494 0 167046.7255 0 0 0 0 103375.2589 0 58866.82311 217520.6508 280993.6546 615570.4383 905843.6991 549347.0614 782924.7826 580618.9815 137951.2465 746708.8782 893338.4894 333168.533 859001.7715 877404.9762 935042.5631 389673.5772 319228.9329 796506.0919 429683.745 1202712.825 833613.1221 739820.0617 628336.0837 399611.8538 667787.3422 445457.7452 739446.1263 592760.072 430740.5189 343815.4156 857583.0256 821493.1978 753786.6563 383793.9875 735881.0096 415473.8929 516030.6135 618565.9093 490983.9969 712188.1067 93728.40039 0 0 0 0 0 58178.96453 58530.73295 328057.5843 453502.9242 407537.2583 463924.7128 623799.4458 593087.4659 868046.6603 441011.1318 543197.7328 935592.1776 597875.2937 644607.138 661617.9347 476666.4418 853507.8434 922132.7467 559087.9071 594494.8543 1015513.018 265294.7009 418432.7932 546676.0693 836270.7187 507100.4695 412336.7331 343513.5174 723685.9377 332547.4714 166625.1546 677675.2581 639489.1042 569164.3803 570202.2152 623398.4141 545118.8448 1048055.453 509702.7689 0 0 0 0 474.2737_234.8 C09248;C09328 Tubulosine;Alangimarckine M-H;M-H Multiple NA;NA 474.2737 234.8 3;3 474.2833_183.1 245181.7967 345273.2952 623648.5837 638139.6803 382446.827 310982.9591 579460.368 427317.485 499574.007 575421.1097 646000.6738 1365501.138 414589.1954 612744.5874 366638.7008 380751.5973 853447.7812 799352.9851 515324.4172 423208.3293 365917.6843 393101.9769 482998.7494 1067525.572 267000.6653 283279.5115 565941.7445 677489.8929 637028.2824 2128375.992 944982.0673 844421.4441 486436.774 767146.52 656095.1943 1302566.495 418763.608 471824.7345 420724.796 386333.2391 793790.7753 490129.4455 653932.725 1073004.833 329918.777 345736.4743 424347.2801 428261.8252 432998.6075 399447.9702 574491.6798 592102.4229 383628.0019 356696.4226 902727.8362 770570.9035 1711356.67 728725.0496 932046.0742 705278.8291 916772.0205 1269956.287 1587496.515 717512.2508 639547.6493 747070.0291 804455.0863 1206291.026 902375.865 725940.8226 854078.0374 362307.9751 229163.8364 237138.3122 889311.7036 690039.4416 318099.8224 362667.754 362553.137 561989.9854 410034.5911 366872.0461 298758.58 372132.8765 336897.3364 390988.7922 437850.9393 744545.6425 389429.1254 1026910.605 346103.5555 354300.7069 250743.7035 248159.3537 396842.3834 417122.1118 468413.7252 717068.4028 718886.2835 779746.779 510790.4389 505888.4296 629025.2183 493761.4641 426574.6543 919498.3702 864820.0122 492183.1317 400548.5135 441150.3857 350450.2298 368457.9944 335944.348 1149144.16 380970.476 427586.578 402993.6973 910318.9683 393764.5948 440216.3711 270287.0654 289601.3758 371114.5181 335299.5824 328969.6861 855844.3383 401833.1193 1545071.406 1538685.988 873963.146 373857.4582 926926.6067 460902.5994 529904.6033 542519.1728 433556.4802 1438700.76 464270.6039 443741.985 1310184.209 267927.4026 265882.9584 647524.6168 464764.0287 521594.7395 503609.7122 619642.6425 698879.713 460723.8163 430167.0057 490035.7097 641842.5983 1348183.849 769612.9336 813400.9824 644412.4892 481427.5842 1900452.402 443858.7388 340465.7027 682501.7039 654419.5907 1280253.963 389221.9829 1087813.533 687556.3833 592599.2497 287503.7488 259792.3188 695987.2402 361290.2286 342813.5873 429222.1335 388072.2595 370813.9618 413354.0661 356085.1903 509877.3532 511257.1559 432191.9722 443778.0092 643086.5062 441470.153 988491.9574 1185236.618 286346.6251 301191.7817 792958.5764 509852.4616 421268.5902 465194.0474 474.2833_183.1 C15823 Progeldanamycin M-H Unique NA 474.2833 183.1 3 474.2887_94.1 0 301448.4232 186181.1836 153390.735 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 131094.0305 116624.9551 212960.364 183788.5126 220337.504 244424.6138 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92010.99729 86024.18262 149218.701 152914.5342 183083.0454 168440.3143 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138049.8293 162160.9737 145601.1107 186142.4949 183277.4321 172435.6219 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104322.6176 82775.23569 246829.9091 0 474.2887_94.1 C07657;C15823 Netilmicin;Progeldanamycin M-H;M-H Multiple InChIKey=ZBGPYVZLYBDXKO-HILBYHGXSA-N;NA 474.2887 94.1 3;3 474.3485_188.7 2717000.48 1252807.026 905889.6862 896430.0125 0 0 79291.28308 0 174795.521 237389.8657 157829.3453 120971.105 0 0 74023.13574 160030.8546 0 125450.762 268913.637 2055650.499 0 0 74444.27803 0 0 0 127026.8216 331893.3841 104554.2934 0 0 152535.7746 192570.2678 73938.57568 0 1510477.572 75097.54598 171987.353 76116.13553 95838.52722 0 1001504.829 156667.0589 2511217.758 0 0 1084144.146 910145.6919 1178091.668 691662.8037 911313.8546 865468.9045 0 0 56770.03032 1684733.913 104867.4549 0 57065.80555 144479.0524 0 0 89283.23262 0 0 0 0 866370.3147 0 0 1919430.61 119566.4537 0 0 0 0 0 55669.9651 67116.27722 1292005.583 57696.45635 0 629122.2144 55813.33305 0 0 0 1031783.925 56042.88994 3186406.818 0 1592851.243 580725.4409 0 852389.6272 908541.9341 690861.0363 613528.7941 586881.329 557889.8172 0 0 0 0 0 0 139111.7927 0 614357.3859 0 81673.90336 0 82804.5125 0 83264.21072 2991769.8 0 0 1450700.764 83252.70676 0 0 1280330.805 0 82480.561 0 0 772927.0435 0 96917.10987 82642.53675 0 0 0 82716.62225 919368.3067 0 0 0 0 1657178.891 0 539410.777 675609.6815 641830.6819 468441.4052 381008.4836 393713.0306 0 0 0 0 1369662.336 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 0 0 0 0 408144.7578 636398.0146 477042.9373 1587887.355 474.3485_188.7 - - - - - 474.3485 188.7 4 474.3639_255.3 4018855.38 2626726.753 1395768.024 1397995.09 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 4236958.758 4023760.328 2242832.687 1236161.435 2260793.668 2322627.857 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3996057.478 4271201.161 1593831.907 1859371.24 2935803.355 1844385.379 0 0 0 613335.8668 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 737816.5358 0 0 0 0 0 0 0 0 0 0 0 0 0 4135751.391 3752843.536 2237211.058 1781538.865 2446286.388 2391062.282 0 0 0 0 918674.9907 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 483077.6434 0 0 0 0 0 0 0 0 0 0 0 0 0 4284333.856 3917223.085 3105928.487 2279627.369 474.3639_255.3 C08634;C08789;C17419 Sapelin A;Bryodulcosigenin;Soyasapogenol A M_[-0];M_[-0];M_[-0] Multiple NA;NA;InChIKey=CDDWAYFUFNQLRZ-UHFFFAOYNA-N 474.3639 255.3 2;2;2 474.6211_29.7 0 8279776.341 11923190.96 8008429.07 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 4736799.619 5015913.401 10150681.87 14840023.41 12602197.92 11131680.02 1767642.064 1685367.287 0 1665918.454 1744285.69 0 0 0 0 0 0 0 0 0 1665845.699 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1538060.919 0 0 0 0 0 0 0 0 0 0 10869447.47 9645958.961 14990896.12 14769977.72 8371949.606 9562641.589 0 0 0 0 0 0 0 522346.6182 0 0 0 0 0 0 582328.5997 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9432823.619 9139688.948 12930669 12847235.28 6882852.302 8826175.958 0 0 0 0 274021.2455 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8204229.807 6992178.053 15183025.1 0 474.6211_29.7 - - - - - 474.6211 29.7 4 474.6476_27.1 13028037.15 0 0 0 8646839.771 7346061.75 13151429.75 8381926.795 7677102.642 12172427.55 11527144.57 6991050.821 5494591.436 9618327.908 6203956.447 12442742.67 6626259.88 8934829.716 10276509.35 11827459.73 7267582.455 13687957.66 8952206.333 11195309.84 3142147.662 11621131.1 8117257.24 11012312.32 12419830.26 9108605.723 10558993.01 11031737.11 5299014.746 8507561.634 11953992.2 3290593.922 9828212.997 11600239.82 10438559.39 10934360.96 13174980.39 12202364.37 12867832.79 10243081.75 6594336.713 7825067.33 0 0 0 0 0 0 1907115.843 7116091.303 4155583.201 12963927.11 13050956.38 7502742.602 7838667.377 9046328.185 7406032.376 7772739.991 9261498.149 14171296.66 9514216.241 8928199.306 9425961.768 7231084.064 7363059.529 12883548.15 8060101.581 9924579.743 9198696.22 7419819.948 6873577.682 11927677.96 6621934.786 11143199.26 12705045.67 4817076.748 11511832.63 9330252.114 13141109.96 6384308.285 7701476.979 7769777.108 9537720.181 12116309.91 10777997.07 12389353.94 9417906.168 8272120.198 6233902.56 8529740.64 0 0 0 0 0 1364582.613 5450890.836 4719924.937 11107187.74 4515598.67 10217453.49 8621735.161 9939931.654 9704084.748 7986022.65 3451104.37 3801289.086 12407872.03 10394622.75 9592294.046 9052045.746 7546206.152 11096602.86 9906279.916 9648223.043 10980353.72 10154559.72 5352267.6 11170917.51 9419428.751 7652418.34 9668593.947 11709447.41 8225973.637 9025796.005 7686588.847 14942501.65 7743422.127 8104486.088 9656171.322 14550157.71 9506568.119 12351372.89 12792561.06 16199864.21 13360830.54 11335764.91 6352671.15 5499236.515 0 0 0 2309126.755 0 6466722.206 5647469.514 12053930.49 5372180.757 3262529.075 6458467.592 5040545.133 11151757.76 12076420.89 8166311.331 10601761.18 12097773.69 11684877.57 13033105.42 7575596.31 9315353.303 7350948.828 12874742.96 7036560.102 8054830.951 5242981.555 11355773.33 9370282.085 7273836.746 5871084.374 9784139.116 12469042.22 9984057.456 10837813.2 11240417.51 17234267.49 7789392.441 11545769.13 10750677.65 12242203.71 8141037.683 15620311.38 13162398.6 6940397.575 2295496.925 2550573.357 0 11629205.05 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4337161.7 1597192.135 0 0 6312909.186 0 3210694.279 0 5161168 3987303.396 5485472.051 3956607.735 5444283.494 0 7587281.372 0 0 0 0 0 984595.6938 0 0 0 0 0 0 0 0 0 0 4858846.768 0 0 1884145.719 3416717.58 6013514.854 3654911.022 0 4229853.694 0 3798309.287 3210317.46 0 2774253.885 0 0 0 1464668.856 4090462.488 3223546.646 0 0 4279617.172 0 0 0 4545895.537 0 0 6698577.523 5548826.679 3961531.909 5505394.798 0 0 0 0 0 0 0 0 0 0 0 0 4154267.474 0 5494056.659 6065657.883 5517441.464 4036726.835 0 2655482.083 0 0 4158601.272 0 3649038.621 4025743.719 0 0 6880174.667 0 0 0 6172903.946 1442465.49 0 2158617.746 3303358.957 3408537.559 5846593.431 0 3953255.648 3617311.43 4492157.428 4680734.982 0 5487511.237 0 4627970.78 2541384.752 4948401.05 0 0 0 0 0 0 0 0 0 0 0 0 3514008.964 768290.002 624030.7465 6509087.377 0 3516289.015 811313.1768 4886108.997 0 3873220.8 0 2958394.874 3244230.593 0 2638625.874 0 0 4828248.063 1896881.124 6227753.793 4524443.966 0 0 0 0 5896839.519 5518213.909 1750234.596 4509362.971 4058791.866 4147394.464 4590108.524 5176560.891 0 0 0 864154.4373 597586.8157 0 474.9343_42.5 - - - - - 474.9343 42.5 4 474.9406_34.8 0 5039976.578 9500101.376 9907942.392 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 9193276.703 10375987.05 7490618.336 5908262.13 9312769.79 9802755.05 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 5497090.971 7814827.973 5041210.64 4236171.682 10191878.68 9917539.842 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 5766593.027 9157013.623 4673988.123 5319541.337 9772028.251 10146269.5 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 8250198.294 10664496.06 6043176.062 0 474.9406_34.8 - - - - - 474.9406 34.8 4 474.9653_60.7 1003578.974 725657.054 0 0 303023.6428 275783.3676 906586.3877 493802.5409 1689970.505 471741.2871 496605.5132 2132114.075 4621119.104 441459.0921 480979.4341 806093.8782 790046.3462 492433.7516 543880.0902 877692.8736 659448.6767 514054.4069 3485108.995 2524714.185 573789.3182 319172.3732 3210691.474 118835.571 786868.915 870001.7943 1196124.99 484083.2664 1126946.551 1265157.226 312389.3445 2310765.575 2515677.44 2527995.301 664334.7946 1891127.089 1310623.658 2206017.759 264378.2817 306671.0126 245635.4407 279782.0724 0 158533.321 0 247999.5412 145932.4747 109415.1174 230417.5332 206018.2117 629754.0738 708537.4683 981941.1215 465869.8425 364290.893 3453320.737 782439.6925 1521899.77 1138499.353 1781553.216 1059763.954 1040267.352 1012276.534 1387103.07 1370541.047 2879161.246 1507676.465 1134582.989 387937.6327 335121.7376 1132786.588 1108748.702 966727.2157 1064138.397 1058915.055 959465.2097 1272627.383 1130034.849 1351660.876 2823702.336 1189383.349 6384227.764 2086831.727 1406868.707 1053684.53 938885.608 761565.5881 757323.3777 73617.69197 94067.67323 262381.8523 257282.2537 365733.0421 1485368.422 641789.08 624776.9687 680626.1973 683106.7828 799278.7667 781450.9106 4850453 535640.3921 1885074.392 549017.7065 403145.3985 1102653.381 2450635.265 724421.7814 413691.267 477434.5172 468575.7984 646086.3879 631295.7166 519611.6815 494737.3221 420706.4475 577356.5029 589252.4066 1498326.597 1761920.353 260596.4621 570223.0168 1378129.52 625284.4432 2020352.833 2774168.692 518489.469 669337.8207 2369361.838 650376.9355 4792106.961 936625.8649 1386287.87 1492861.557 790582.2955 861714.797 181409.2687 181580.53 430162.3276 605858.4482 951208.7691 451939.2656 458684.4768 430113.8544 555904.895 585187.3644 665905.1726 971389.8724 786297.219 680388.2429 1192394.633 484964.1758 1072215.755 3280932.981 896135.2658 2961922.759 1253493.199 1445623.85 765695.6027 2230207.316 2113903.146 1289972.045 675907.4159 573683.5218 567295.7323 52663.68385 47220.17256 3016604.429 226225.0995 516934.7989 1792989.814 2191672.974 125835.8275 2192195.409 1447134.867 1365871.295 3962701.415 1366644.353 135088.1272 671953.5185 2699556.387 47525.37218 21984.91546 122206.3919 165915.429 173835.2093 523819.5544 474.9653_60.7 - - - - - 474.9653 60.7 4 475.1165_42.6 0 0 0 0 0 0 0 0 434813.825 209056.5859 0 0 0 0 0 372187.5924 0 0 0 0 154967.6373 521640.866 357492.8932 0 0 0 243711.8265 0 0 0 506384.7851 0 218749.5959 0 296141.8897 243398.5129 504951.6532 380495.0452 563925.9594 0 823022.4316 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368333.8244 0 0 392527.4568 314395.2639 447974.3653 537408.8925 0 463155.2236 0 1072223.757 346591.582 0 223966.6118 0 0 0 100886.2837 308452.0651 277008.0254 0 0 260184.1273 0 0 0 283923.7985 0 0 604310.9857 341882.3591 400566.8584 901927.0849 0 0 0 0 0 0 0 0 0 0 0 0 156683.7057 0 255996.0154 742024.1711 536037.1667 403325.506 0 0 0 0 558661.9813 0 163871.0978 315681.2958 0 0 906094.021 0 0 0 923696.4531 0 0 0 362953.0659 121339.7771 771858.3576 0 541473.7838 367234.0531 518450.3741 532612.1233 0 813005.374 0 652640.8099 182156.5941 1143624.141 0 0 0 0 0 0 0 0 0 0 0 0 37095.53875 0 0 806968.8258 0 148323.2004 0 242284.2116 0 140459.4246 0 193205.3623 38188.50804 0 0 0 0 596574.5414 0 793749.1935 589295.2431 0 0 0 0 781751.0925 1393560.797 198874.9486 518850.9167 352655.8803 483752.7103 551479.1967 691243.0276 0 0 0 0 0 0 475.1165_42.6 C01495;C02921;C03709;C09417;C10260;C10289;C10354;C10617;C11264;C14137;C15615 Flavonol;2-Hydroxyisoflavone;N-Adenylyl-L-phenylalanine;Eupachlorin acetate;Gnetin A;epsilon-Viniferin;2-Hydroxymethylanthraquinone;Anthraquinone-2-methanol;Sirodesmin H;7-Hydroxyflavone;7-Hydroxy-2-phenyl-4-benzopyrone;6-Hydroxyflavone;6-Hydroxy-2-phenyl-4-benzopyrone;7-Hydroxyisoflavone 2M-H;2M-H;M-H2O-H;M+Na-2H;M+Na-2H;M+Na-2H;2M-H;M+Na-2H;2M-H;2M-H;2M-H Multiple InChIKey=HVQAJTFOCKOKIN-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 475.1165 42.6 4;4;4;4;4;4;4;4;4;4;4 475.1944_180.5 324885.3267 145799.175 183402.4634 220936.0039 272885.3897 264926.2374 668333.5718 876136.0208 908983.6544 1050054.643 1278604.211 1146687.262 1147976.638 1138875.071 643622.7663 1040386.56 814307.6025 1025134.807 1076531.755 760931.691 1204883.457 688472.1574 878440.261 1070938.059 281189.0155 279611.2626 826659.3793 1369236.592 823198.6464 1189023.809 1426214.438 1448674.754 825041.3134 1196402.368 1272406.034 1036567.49 735788.9604 1391064.058 859827.5973 751553.265 577303.6073 548483.8614 585327.6016 701839.0113 283765.4218 264798.473 158228.5915 204279.6941 292096.5629 533571.5882 204393.2563 176546.7008 250610.3097 312045.5864 1304818.484 1340761.69 1165280.472 860541.7808 1092592.09 991559.1598 963503.5398 963715.1131 1216247.053 886962.9346 924736.2909 1144828.946 1407961.293 1338059.74 1061298.897 985425.6255 1238035.338 529967.7343 246741.7802 254882.3338 1009278.631 1193579.862 447899.0455 1027045.769 747343.8057 932870.9907 855493.7094 626074.2682 506948.4781 589022.6026 471741.1796 775699.6424 501312.9354 1089654.315 601045.9022 1326177.35 495452.4392 592210.8363 235394.5952 262241.8224 105523.3078 85281.68261 504786.7512 526213.8595 246485.3538 204780.5704 232889.5187 366861.4297 799365.0525 889383.8027 1127335.816 1543380.222 1073630.226 663551.6136 495748.9703 831668.4818 646398.2132 602095.471 601581.0582 1086998.982 841807.8415 1037055.626 619771.2517 1063563.571 913691.6739 543449.9244 333779.6585 289753.2948 1043124.502 796364.7263 753607.7122 1210046.22 874334.8636 1249169.478 1445497.878 637319.5498 582232.5644 1292606.234 640428.4355 626945.1438 580551.8837 694065.8027 1840614.697 548620.4451 795320.9613 1263977.395 265930.4556 197333.7856 201180.9259 418158.2934 571635.5616 311176.5734 345046.8246 376018.2599 308669.7943 364828.1534 907949.8008 1033996.73 1280493.437 1116604.718 928132.6131 1001058.813 666599.9554 1331197.918 923255.5068 619511.4499 1254894.533 942037.063 1008809.806 822909.2951 1298983.721 1456325.896 977688.2741 409296.2573 368181.7216 1134526.103 594168.656 715518.4909 569217.899 504504.5297 677642.5888 781988.4161 545728.227 560449.2891 532536.4759 828085.5459 640920.755 876672.9231 502085.1324 1513076.247 1572127.387 253830.2954 357538.4724 321533.0111 500164.8341 213052.1661 790175.5308 475.1944_180.5 C11132 2-Methoxyestrone 3-glucuronide M-H Unique NA 475.1944 180.5 2 475.2213_186 465301.6625 484260.4854 263695.0707 298593.1583 169126.7798 194182.6372 552581.3986 693026.9244 840297.6576 773597.8749 993671.6657 549602.403 1145910.122 684734.8405 466062.5974 826962.1863 461626.4759 516266.1624 963132.28 613291.9882 1010571.557 491271.1487 673569.2622 735117.0361 163528.7798 161153.1497 668097.4345 1650556.781 517049.7186 611285.9049 1088608.918 936116.3621 838374.8442 1035370.194 1084071.586 745338.7588 658536.6058 1467699.375 945409.6351 696770.9502 371813.7354 587154.4021 261237.3407 376148.646 145550.8648 102718.9294 176860.9358 166317.8342 380134.291 981974.0861 0 0 0 0 1299841.361 1103159.909 551465.2425 481567.4463 440534.1055 650881.9836 583864.3071 328685.7098 443606.4359 543207.7844 352574.5836 652790.7091 505163.7462 1350670.15 524327.6424 418136.6896 1002060.715 376728.6596 0 0 391382.2945 822998.7829 285735.7361 1135099.736 602101.2123 623600.2255 732528.9646 818938.0272 402566.4042 591521.7148 376380.7338 986391.8916 410582.0781 778985.5676 534297.0532 503862.066 314743.1329 540281.7411 0 0 0 0 962026.7488 1060189.881 308910.91 302836.1011 0 0 679891.3356 706940.7604 1013990.015 983049.8211 638508.2528 567526.5689 136080.3761 661832.5376 322125.8215 214069.6595 205515.6902 218832.9903 564986.427 1142767.832 358153.0745 222907.4562 720266.3419 389273.9538 0 0 1163353.221 825382.5944 677748.7025 457002.5394 1035676.834 559577.1443 736759.1958 467867.782 274591.8911 1393787.157 494711.6766 441533.572 472718.4442 550435.946 829636.9934 541100.5103 951146.7226 494264.4791 0 0 0 522971.6966 864364.814 920717.6223 468442.0841 506743.5705 0 0 911781.081 373676.3594 421469.6454 600060.9493 256208.7885 502098.9487 410056.3974 285402.3401 1121205.506 467534.1235 1051471.73 467556.0789 446800.4694 1125199.966 307680.6603 1308432.351 432494.7793 0 0 267495.262 685601.88 591940.2976 363659.0476 317225.5777 690629.6583 661693.1969 470000.9149 377919.4106 808427.2679 872238.0542 823060.1638 511313.1191 426310.449 749814.2369 1199783.754 0 0 551560.134 383939.4297 1021305.768 970927.4148 475.2213_186 C10671;C17049 Agrimophol;Picrasin A;Nigakilactone G M_[+1];M_[+1] Multiple NA;NA 475.2213 186 2;2 475.2635_188.4 1366559.694 1497014.879 1208243.216 1151706.022 77319.36077 0 0 0 94404.4706 0 0 0 0 188842.3057 0 0 0 0 132408.2685 0 0 0 0 0 0 83213.20583 0 0 216755.5854 0 0 0 0 0 0 52048.30953 102282.8525 0 0 0 0 102351.2142 0 0 0 112408.5749 1140622.962 1230125.518 1450507.62 1216177.423 1341451.561 1361491.559 0 295602.2765 0 0 0 0 0 0 0 0 0 0 0 0 172978.7573 0 0 88501.3441 154775.3331 0 0 0 0 0 0 0 0 0 82987.89404 0 178002.6083 49230.06594 0 0 186576.7184 0 0 0 0 0 0 0 1381378.479 1257310.137 1130456.567 1227055.237 1350255.394 1288292.944 0 0 0 0 0 0 0 0 0 95028.87389 95551.97359 0 73059.94537 0 85764.15498 251211.5891 85445.00751 0 0 0 152069.4028 0 0 0 0 0 0 0 0 0 0 0 0 209410.8241 58497.50433 0 0 0 155116.0966 0 0 0 1316946.134 1204252.035 1221263.582 1104527.13 1136959.996 831918.5305 0 0 0 0 0 199545.216 162362.284 0 0 0 0 0 145439.6144 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239148.2689 1185232.884 1164786.622 1216146.337 1721562.659 475.2635_188.4 C09420 Emetamine M-H Unique NA 475.2635 188.4 3 475.2858_183.1 0 0 341642.9829 1697180.556 0 0 33230.71521 0 54763.55011 60297.33 74783.02724 72625.577 0 0 0 0 91714.90098 23143.67432 47459.53305 0 0 0 30713.83022 104182.8814 32742.06914 0 66668.66861 38233.33978 0 166403.3927 68795.25404 0 0 99647.15723 87834.07197 182799.2009 0 82872.69401 0 0 97766.50822 0 0 141767.2415 0 122492.1674 168766.6552 286723.9633 0 0 185751.638 91551.56896 51614.37929 396807.2945 67637.76601 88592.2973 312931.7751 79796.91789 131949.3741 0 170928.0449 110653.768 263865.6254 166598.8078 108694.5072 0 0 113619.2543 112939.8465 65745.40409 221844.699 0 0 0 186925.6591 0 0 0 0 66145.70087 0 0 0 0 0 0 0 101621.8662 0 151434.871 0 0 0 41243.40249 0 342021.4703 0 0 0 254620.3935 198788.1754 54658.47026 59317.09615 59403.68475 66501.55519 96680.67242 72198.04712 0 0 0 92229.1409 0 0 124596.5155 0 0 0 0 0 0 0 0 0 0 0 86628.81418 0 154554.5724 148492.3069 96742.38841 67847.46912 92230.737 0 0 0 0 182542.7721 0 0 92290.05884 41893.6358 88373.35486 2872573.688 264736.7609 531581.6551 0 676174.2214 508860.7274 0 0 0 0 289162.7791 0 0 59525.20781 0 509668.1384 0 0 0 78955.89219 230187.4031 0 118870.3328 48085.62819 0 0 0 0 0 0 0 0 0 98205.47505 0 0 130130.907 377067.866 0 0 0 0 157679.7187 0 0 818720.405 0 0 0 475.2858_183.1 C09023 Agroclavine 2M-H Unique NA 475.2858 183.1 4 475.3024_180.5 3984731.797 5757082.089 4235985.094 4293730.286 949835.5234 912706.6757 477161.3837 425004.6151 1290069.526 446966.0563 579769.8614 1209340.969 887541.3002 278816.5431 207962.085 380486.9999 899416.6344 600505.5761 606254.6597 646210.01 251932.3448 985598.8943 492200.6858 871345.6174 799917.0714 815692.4446 774649.7946 623011.1964 414549.0168 414511.1678 907153.7189 468594.5318 1023031.328 2283200.496 1258870.538 1057026.382 468028.1196 452242.4239 653939.9482 911675.2232 671806.8116 899379.3147 613746.9165 1161036.068 753217.1812 723695.4608 4160654.656 4082547.475 5930492.354 5120415.026 5318019.654 5230730.196 893159.0272 936439.4881 597787.0033 512266.2291 1586026.54 848657.3664 514833.0569 686317.1371 770094.4736 992136.4423 892853.1862 672200.8463 518240.2261 608751.4733 712949.8242 1483186.44 618845.3065 781495.7047 905737.0967 503245.0032 831512.2404 833390.2048 824464.5542 1119005.614 700971.8954 1038654.201 338016.9573 363905.2392 1171453.008 784815.5937 480203.0618 517286.2764 949671.437 631419.4088 869532.4535 1099983.245 590257.1127 409922.7603 633106.2226 702154.1438 801254.1839 812696.891 4888932.021 4789627.847 4809306.981 4738517.294 4379738.418 4430576.387 601062.0161 601893.0231 911249.8158 3402854.318 1623907.192 424186.2546 895014.9581 407666.5672 349475.6432 3111686.619 475843.9247 969482.9207 52636.13709 273771.3892 776883.2555 330722.543 95378.42032 182940.5041 762576.5426 1007713.154 443173.3065 440418.9381 332049.2841 1584711.147 2266462.98 289658.7982 173700.9332 1333312.632 3893549.784 881669.7085 307102.5514 1829365.94 1234538.042 196469.9146 406426.3622 316558.0276 195613.6861 1606092.508 1173021.351 57402.14236 470712.6417 496920.8873 3926312.156 3925788.157 4614114.554 4614732.196 3997258.51 3975121.316 653939.4321 694879.1163 590617.6521 350801.8702 1346867.984 294260.1629 567821.9205 403315.1556 513361.7126 843132.4929 2633915.347 302063.053 439757.79 434512.3706 816603.4519 938404.9812 364741.8363 736930.5958 380607.5479 573934.916 577405.9034 602744.5891 1126692.211 1238322.606 1019467.667 513209.716 1708925.572 272047.4834 432233.4464 878455.1346 2510519.903 423856.214 259621.6767 625726.1322 578358.8708 885627.6659 680846.586 601505.3899 582791.3646 4039439.784 4079508.477 5016497.443 5393738.979 475.3024_180.5 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496880.5766 570540.9734 832686.1298 800002.5645 1106266.852 1113685.317 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 967294.2311 1118041.574 1317379.897 0 476.0817_22.2 - - - - - 476.0817 22.2 4 476.0847_196.7 1028687.614 922397.7674 631143.9367 726015.9501 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 479975.4966 0 853025.1929 996748.0216 1069045.298 115838.6884 132941.2993 167880.7119 0 77851.66511 136515.0915 159889.8 0 0 1224237.379 89568.61283 0 0 0 0 0 0 0 84376.24786 0 0 0 0 0 265826.7724 0 0 0 207365.7104 0 0 0 526779.8047 350471.8666 0 0 0 0 0 0 0 0 764923.6539 603848.8084 723996.4458 990411.297 719160.9632 923176.7147 95831.41957 93852.65763 91267.75359 87622.77779 0 217337.9624 131381.6348 0 137532.604 0 0 86709.11623 0 0 893440.3577 153145.3084 70816.74324 156808.2712 0 0 0 0 246091.0309 189485.984 0 0 0 0 0 0 85319.86328 471375.3303 0 191101.3315 0 0 0 0 1112892.038 137106.7186 61903.12763 0 975089.479 994607.1001 873260.3126 854947.4253 713361.7909 715685.3105 100368.4823 113856.4719 84443.98846 104040.2855 94685.35397 0 82108.97218 0 102856.9198 90923.55951 115156.3901 0 0 0 0 0 0 0 133358.0204 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 736498.2739 772490.4288 667174.059 1772932.314 476.0847_196.7 C12948 Mazaticol hydrochloride;KAO 264 M+Cl Unique NA 476.0847 196.7 4 476.1894_186 503078.4514 0 0 0 31299.75026 87714.01992 500711.7214 676136.4589 789381.0006 750957.7796 964327.8078 584078.4835 989477.3551 769333.0624 600887.4741 1057973.589 633557.235 687888.6777 1058886.623 764491.8318 1274657.562 644690.7785 1150983.806 879409.4311 277459.7761 263453.2223 887922.0991 1400073.542 736300.9832 111904.4896 1301506.507 1173856.7 960402.426 1224371.135 1128756.53 180744.7452 831260.7211 1311978.749 876572.6124 710035.9302 413144.1191 664465.6711 293115.4607 470999.6189 204106.025 194710.4829 0 0 0 0 0 0 0 0 734548.4392 1048283.611 706070.1907 456780.4778 472971.0965 820842.4936 695772.0539 375147.7539 474060.5678 776098.7151 786904.4033 952875.3445 711455.1212 1718887.139 733181.5788 785428.4329 1020984.945 574405.3825 152367.967 120355.3151 472425.0038 948276.4401 373136.5475 1428305.54 921969.5346 852305.7958 1136605.157 927417.9769 477825.6765 630370.6614 433021.1004 1102302.824 546040.0439 940073.6493 816820.0808 558559.4645 497350.9352 741502.165 112372.9155 57577.99047 0 0 0 0 0 0 0 0 452347.4982 651131.4366 1102280.907 1207431.706 808456.1384 605134.6429 413467.6515 916292.7043 805619.5842 597877.7531 534537.8553 417523.4127 936959.3224 1251182.701 653197.014 574100.3754 988318.355 697769.0756 229480.4767 250075.3161 1325394.249 1079489.843 866017.5834 801796.7169 1382590.087 689301.2411 624448.3079 691869.2702 628788.6024 1316345.471 640833.5005 537545.8524 631694.3533 824803.1178 795360.8941 699203.6191 997096.0261 611168.7108 97042.88412 121731.1815 498490.9479 0 464930.2211 0 0 0 47641.062 132943.2093 695919.1852 592824.246 955388.3845 925632.5226 544145.609 945798.8712 223429.6047 60465.21239 1449443.468 942735.1582 1263257.897 711498.847 750013.0197 1231315.822 501043.6727 1602315.265 718044.5659 494695.5258 501898.0238 470667.639 832344.5874 822355.6232 726934.2326 500675.4457 809811.6807 664064.8602 557139.0684 494227.1669 722263.5642 878438.0988 812824.7894 588120.7386 573556.3927 674565.7891 1257136.393 175133.73 168727.442 0 0 0 0 476.1894_186 C17701;C18002 Gentamicin A2;5-Ribosylparomamine;Ribosylparomamine M+Na-2H;M+Na-2H Multiple NA;NA 476.1894 186 4;4 476.1985_179.3 0 0 0 0 0 0 0 160041.7301 91752.91173 163896.6314 277003.5472 214658.9166 199364.7616 169071.211 19729.61948 185868.3192 86995.60138 154302.3791 151364.098 74688.48654 189472.81 76319.09534 109060.8869 177369.5519 0 0 93546.4589 233618.8173 81982.98008 244648.1523 237002.0549 265481.4767 56757.18022 206883.6936 194572.1684 228623.3474 118717.9868 257609.4708 98840.36328 65724.18099 59483.2739 0 79014.80653 82190.51211 0 0 0 0 0 0 0 0 0 10348.14916 218265.4033 198012.1521 241496.1055 127918.6016 168110.9902 171211.4348 184074.3251 184733.4154 215374.825 121784.4671 128607.1828 195138.4912 280426.5524 142523.2916 192316.954 118226.7972 231114.8055 18805.21663 0 0 127552.3641 223311.3415 43289.402 90841.28879 96749.09669 114065.1327 85885.42394 31071.88517 0 50408.39967 0 70107.0366 0 135748.1273 32910.84527 291818.3203 29332.14297 0 0 0 0 0 0 0 0 0 83939.31998 0 0 83318.42524 123582.6169 292587.3759 209078.6078 72577.75563 0 116677.692 44250.38882 0 0 190848.3112 60236.06782 107809.8226 41710.61015 93994.57755 132929.533 59064.86522 0 0 87100.89258 59737.23892 117154.041 157146.9004 78459.84528 180246.3425 255766.6547 0 48409.39442 207474.892 0 75943.2209 0 46624.26586 339441.3243 109709.3738 164077.2276 204552.0559 0 0 0 0 0 0 0 0 0 0 0 0 114702.7911 89629.60717 0 85544.07578 0 194011.253 56421.99406 91095.661 105546.5344 0 0 158080.1301 185059.5041 170473.2999 159734.5089 0 0 157949.423 128888.6936 106662.9689 0 0 0 0 0 0 0 52395.68101 170241.228 0 0 173195.9205 136891.3487 0 0 0 0 0 0 476.1985_179.3 C11132 2-Methoxyestrone 3-glucuronide M_[-0] Unique NA 476.1985 179.3 2 476.2673_194.5 0 792435.6945 347753.0182 0 0 0 0 0 0 0 0 0 0 0 0 186782.0856 0 202735.0571 0 0 0 0 0 102008.9969 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 992182.5261 435197.2243 814902.4223 788927.6853 511387.6732 628446.2123 0 0 0 0 0 0 0 55517.22145 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 592107.1447 390608.579 630959.2621 0 314569.717 485561.6312 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 825171.2 0 218793.7432 0 391753.4669 470558.6251 304679.3239 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 478683.012 1230443.3 391972.1467 759139.219 476.2673_194.5 - - - - - 476.2673 194.5 4 476.2754_196.9 240483746.2 223046343.4 170650407.2 171805226.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19503697.76 0 0 0 0 19040498.48 0 0 0 0 0 0 0 0 0 0 0 0 18999636.02 0 0 0 188934501.2 182495160.1 214795218.5 144406482 180128314.1 175373029.5 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 200580462.4 186056277.1 145087977.7 166602453.2 171448331.2 170401284.5 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 188921247.5 185584740.4 176679656.3 177965952 168763985.4 166219370 0 0 0 0 18431632.97 0 0 0 0 17109553.03 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 201078175.6 191489990.5 200438725.7 269504612.3 476.2754_196.9 - - - - - 476.2754 196.9 4 476.3039_206.3 0 0 0 1629121.526 361514.1189 392596.9234 193153.7047 0 641980.1169 217064.6702 327621.8812 567631.3336 515055.6576 183223.9152 162446.3169 150126.3862 428121.0384 281063.3105 371000.025 457289.253 311972.9138 571259.1823 276986.6248 583907.6468 520378.3659 436049.7259 667217.2481 602917.3191 227099.7249 598784.5509 813326.173 395106.4832 429688.1642 1280912.805 761790.0581 951071.9037 571932.8801 605023.3325 621614.5569 644974.6046 423696.358 610308.8883 379575.8728 663982.5078 592481.3717 424870.7294 1531788.466 0 0 0 0 1536148.519 185763.6695 275454.1796 252474.9221 377942.8783 749905.2832 595574.9246 295076.7899 544307.7544 378303.7121 727956.9321 762882.4003 609994.7154 335151.1676 235426.4358 531365.3646 617306.9738 643505.6226 515551.8492 491364.7412 442349.5574 804970.634 568880.1707 436790.8651 738835.5247 432500.879 697622.0897 438643.6523 114610.6225 764187.8182 479815.7452 417318.74 581205.4057 807975.0465 439745.0056 930629.4252 907490.422 363489.6831 341092.1915 343312.0965 370010.4885 820553.9566 679605.2062 0 0 0 0 833123.4324 777616.7902 308256.0098 429902.8663 669206.0252 1175880.604 755706.1127 503933.6408 613754.3582 415039.7958 381880.3989 844311.4276 502533.0304 843707.4189 534160.6669 314921.6649 625860.763 990645.2098 362815.1381 538456.9979 247671.8855 884965.0602 565995.2689 513773.4856 536406.7458 964292.8584 929125.9678 290852.5815 529356.8032 594105.9289 1089427.946 569023.9362 450774.045 528587.3299 986609.5619 719492.8965 580836.0618 147727.663 430284.0996 718678.6884 500188.4991 410301.1479 562423.6765 0 809915.807 632546.8989 0 0 0 1033729.612 460920.6292 422709.2745 565205.2576 258237.0057 1424062.232 716658.6227 751836.3425 488453.2195 1011073.974 1037525.378 1218274.998 714823.1961 461223.4568 651577.8016 600014.0458 581739.8786 525612.2709 795063.2595 682534.6952 830679.8855 733501.7289 205100.1547 355578.3378 613243.1719 336069.6348 213565.6282 447878.4999 223876.3545 254947.8878 484407.7772 741274.8975 223936.5032 215606.2152 311119.8627 240602.7366 236434.9127 163031.2478 229461.2445 218665.1603 0 1081649.76 0 0 476.3039_206.3 - - - - - 476.3039 206.3 4 476.3283_259.7 0 0 0 0 17241.61243 78843.39647 389010.9978 593919.2835 433383.886 464631.845 424914.3392 445212.8647 608165.3421 499572.3109 578847.3378 719227.1329 464346.7409 465053.6904 714564.827 454526.5967 487523.755 374713.2594 592884.6992 429243.0758 183521.3765 165820.1919 713231.044 595428.8766 409598.5837 489512.5605 439924.9615 609274.6025 449729.5277 608991.4765 589202.8251 277913.8471 405209.0183 485445.9318 508651.8767 511852.8075 386355.3008 594448.692 365194.0447 324058.6836 121082.5781 142454.5095 0 0 0 0 0 0 0 0 424159.0989 533705.9225 360391.9646 340484.6411 372829.1374 552462.5717 472333.7732 289211.7188 317105.3478 456568.2175 510700.6807 496309.0103 393760.1982 591185.5618 508531.5444 335256.4918 627695.235 312653.8211 0 100857.8883 449858.6988 555950.2027 555590.823 567233.0745 513247.3305 330550.9266 585691.01 532496.8903 379834.7322 329786.0085 307208.7252 643111.6319 466895.2714 444616.7018 384731.8566 331398.2713 349586.8369 439263.2642 556212.319 0 0 0 0 0 0 0 0 0 342133.3954 350221.3092 636440.8056 630697.8194 501432.8035 516365.1303 356619.3371 430885.695 406660.4027 401136.3889 296912.0681 295086.2037 503299.4616 537143.1305 361757.4529 280064.7875 360189.01 359546.1594 0 0 647029.3192 607123.8177 435079.4628 541089.7923 341853.9359 408699.144 568594.9825 669512.6787 391259.1842 750376.3435 500829.3398 314505.8244 466062.892 340950.8504 423257.2951 355035.8897 539903.4962 352809.5916 0 31643.82739 0 0 0 0 0 0 0 0 354317.8436 0 337387.3136 390321.2076 415769.3431 399161.6192 444495.6903 400608.1612 454880.5083 461733.4462 346785.698 855905.4283 363323.7969 362426.9506 375082.6107 487359.7824 277195.6349 0 0 376113.8379 339499.4304 384845.6737 452949.0266 377803.3366 484650.7418 521992.5588 362412.8309 319027.7695 676628.9205 396885.9083 455430.6909 408499.1428 450939.643 487823.2991 663046.2271 0 840825.5567 0 0 0 0 476.3283_259.7 - - - - - 476.3283 259.7 4 476.4513_185.8 13045.30413 0 0 0 0 0 190324.9742 268505.6951 236525.6602 279281.7144 417819.2961 209608.8882 464896.2634 291870.5406 211174.992 379395.6064 215093.6124 214290.5205 420599.7465 252615.1306 455684.3563 180939.3046 326808.0248 347570.4145 5590.81409 0 314276.4556 488951.6783 247030.0821 103211.4121 493838.1912 419868.3504 365305.1527 427138.7467 439338.4741 136115.2764 290973.597 550476.8311 357970.0311 279154.0063 153130.3189 264811.6218 57417.99768 169421.1846 0 26250.01668 0 0 0 0 0 0 0 0 469989.5036 403333.2184 217316.3396 135327.9986 94223.485 239975.2704 244630.8936 8775.920315 192023.6149 156530.5805 196744.2255 274797.22 240707.7323 494484.779 280546.7973 257284.9281 397311.9577 192650.9236 0 861484.046 143402.6798 321258.2276 166585.5713 462214.4864 293938.7092 290580.577 346577.1277 340889.3787 205365.4324 222077.116 55382.24691 328353.5851 77255.01105 272723.9423 237972.847 183898.8394 85039.95681 258597.312 0 0 0 0 0 0 0 0 0 0 308663.6953 326417.6959 410734.3172 414707.6373 337407.2966 297849.3639 114195.3286 276702.4157 122859.5807 40302.26554 67330.6535 69582.14649 301737.2541 449170.637 113516.8493 125493.0283 293957.0644 239592.1894 0 0 364640.1653 241428.1069 242243.8253 232898.8893 410374.409 275303.5689 341269.8334 255407.7564 94627.45691 407182.6352 116892.7109 181328.9521 133775.8769 150454.011 323276.6289 189526.3708 342842.8471 290013.5069 0 0 0 0 0 0 0 0 0 0 277683.976 128459.8461 217964.7566 227497.9844 125660.5782 163624.2746 144509.6441 155677.2083 348378.3607 205128.8324 328574.8279 138937.0025 136985.9155 329537.1232 131854.075 329559.4042 147676.8484 0 0 121254.3735 281316.37 274296.07 133323.7132 135584.0234 272463.915 239881.6659 145076.0013 136154.897 303711.5665 266766.3195 269586.965 167350.9109 186198.1702 287197.6326 348193.4891 0 0 0 0 0 0 476.4513_185.8 - - - - - 476.4513 185.8 4 476.4645_197 1348097.42 1329538.58 761323.338 768897.6078 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1105460.314 935673.8636 1363518.068 985083.1735 1086403.677 1026622.794 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 0 0 0 0 0 0 0 0 0 0 0 924512.6376 922876.133 919547.6713 905990.1293 910449.6172 1024664.239 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 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618711.5017 671684.5236 661683.8162 654168.8824 0 0 0 0 0 0 0 0 0 0 263549.7497 426993.9913 297177.4805 269201.7157 305772.7899 475034.3689 200193.8512 228949.7954 0 0 131059.2909 193544.3225 227168.0524 408783.1381 541489.6466 326369.525 306214.2247 249449.1747 0 0 212947.4499 221506.7509 0 53754.85236 287156.5101 352047.4282 447382.6786 524453.7301 481671.8948 561099.4881 764639.6142 512292.2676 621608.0654 224931.5383 367377.6192 184002.7956 226617.2591 359642.5076 0 0 0 0 0 0 0 0 0 0 141596.2721 212306.9177 215697.481 183328.3728 179357.8011 179976.2558 135969.1964 0 135095.5381 0 0 0 127224.6585 164301.4462 222067.6303 115233.3994 0 0 0 84960.93866 136744.0876 106789.803 129976.8812 0 454379.8818 216834.9603 473871.478 786360.7749 1367789.024 519501.898 382461.493 374220.7338 362022.6603 469271.8458 404528.9893 0 0 0 0 0 287910.1826 476.9758_104.1 - - - - - 476.9758 104.1 4 477.0885_197 250662.8772 172361.6887 129267.716 134266.4144 0 0 0 0 0 0 0 15608.83947 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138631.7445 141359.1314 109263.9824 173117.2798 230775.086 169621.8481 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155697.8513 156857.9752 82771.69017 123849.9819 127406.7341 99130.7293 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142272.5601 145182.0096 121927.4431 136010.041 94972.82534 56453.13632 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239711.9101 92644.40701 171417.8121 311582.6838 477.0885_197 - - - - - 477.0885 197 4 477.1502_164.6 0 0 0 0 0 0 0 0 0 0 0 44866.05658 0 0 34604.38361 137610.6593 0 0 0 0 0 0 302739.4225 255269.4743 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122170.6596 37946.69732 0 0 0 1076652.612 0 0 35285.18145 0 0 0 0 0 0 0 0 0 0 44206.96558 0 0 81532.17582 420272.6261 0 0 0 0 0 0 124252.9973 0 0 182762.7446 0 135268.4291 0 0 0 0 0 0 208183.9646 0 0 0 0 107632.1967 0 0 0 0 0 0 0 0 0 115917.7118 0 0 0 0 0 0 0 0 0 516164.4834 0 0 0 0 0 253234.7763 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254914.5067 0 0 0 0 0 582750.9424 0 0 0 0 483798.7687 0 0 0 0 0 0 258699.1106 0 147076.0663 0 0 0 403183.5128 0 132431.2671 0 0 0 0 160412.3258 0 45088.57971 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 477.1502_164.6 C10474 Lusitanicoside M+Cl Unique InChIKey=DAELTTGCCPRYTP-UHFFFAOYNA-N 477.1502 164.6 4 477.1926_184.9 447900.6267 0 0 0 0 0 0 351563.8002 226019.2369 238024.6724 311652.6522 153351.2193 312836.8147 176875.4723 109110.3951 294320.2358 168799.5949 184619.6441 273184.146 83072.24015 357394.4658 158021.3532 288416.6359 213260.3892 0 0 408089.1069 364829.3959 137884.4643 0 361026.0142 341523.0709 363768.0549 305712.8768 318289.6802 0 127104.1803 348360.2308 213094.6823 206621.6108 0 146106.2104 0 0 0 0 0 0 0 0 0 0 0 0 208863.2661 432220.1753 135082.5707 0 119360.9633 121177.1643 309145.6872 145125.1414 0 128195.2283 143457.038 262124.9528 160881.2336 436247.6827 224555.7351 231360.7417 292589.7608 113869.5882 17563.08086 29433.08024 0 265221.6371 77668.53612 428629.4758 220461.9313 289254.6233 508565.3124 401704.0411 51858.37825 74678.24688 0 272056.5839 0 256875.2389 174022.3599 87405.28786 52125.16787 136540.8245 23245.05813 0 0 0 0 0 0 0 0 0 0 118648.8881 253486.058 260317.7546 192002.2669 34095.22466 0 374581.8107 176183.4224 50682.1035 96838.48847 75109.81031 207131.8404 342926.0024 215850.5275 116378.9899 186252.918 120853.1503 59343.84441 47680.22454 249108.9649 309666.4556 205803.5884 236382.5956 274496.992 102028.3593 300351.6821 104058.4548 64806.24351 332316.2572 104406.973 0 114985.8415 140068.9844 143003.3784 99012.42865 281478.8196 84097.14303 0 0 641379.6269 433261.9252 0 0 0 0 0 0 156335.2516 0 282076.071 95656.53379 0 0 0 0 175817.4974 116697.8797 222461.9474 0 159606.8514 208900.7596 148501.6308 236071.7708 120428.1002 113280.7675 105044.2597 0 94981.94462 100084.2153 0 0 93232.50827 102610.3757 139067.7668 0 0 153791.8717 132885.9167 0 0 0 265118.8025 102260.1992 96460.20452 454612.6365 521448.2293 481705.8308 0 477.1926_184.9 C08184;C11177;C19517 Triamcinolone diacetate;Rhodamine 6G;Rhodamine B M-H;M-H;M-H Multiple NA;NA;NA 477.1926 184.9 3;3;3 477.2204_176 0 843119.4303 766926.069 1065057.655 92025.44483 92869.5332 0 0 9156.015505 0 68909.27747 115237.8749 0 0 77415.79476 0 91032.4543 0 120881.97 0 0 0 126796.29 397250.9002 82334.60501 73063.68788 0 18117.3275 0 996049.5199 11836.91759 0 0 108210.9652 0 690052.5046 0 0 0 109644.2978 0 0 0 0 97813.53616 77050.23528 812722.1721 786728.5995 1039733.015 0 690177.6992 1421705.45 76526.14464 92364.11934 0 0 544553.0187 29703.07628 0 0 52908.93517 0 243138.0563 0 0 0 0 0 0 0 0 0 65826.40958 69709.80784 230207.9659 0 118071.4873 0 0 0 0 0 0 0 0 0 0 58514.31981 0 0 0 0 79792.25049 57195.15492 0 978424.29 816545.8419 0 912951.5064 658456.07 85790.60642 53495.76332 0 0 0 0 0 0 0 328854.7344 0 0 32523.05939 0 0 0 31518.0598 35397.42244 0 0 0 0 154668.0768 120864.7711 128749.3621 79003.27372 0 102797.8966 155326.3034 0 0 89036.57315 187904.5585 0 47515.85521 0 0 0 0 0 55958.27989 73365.21531 759301.3037 546466.3647 1312695.392 1089347.122 930449.0176 0 0 0 0 0 36371.02088 0 0 0 239019.3973 174078.1226 247975.4274 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 53191.62072 0 0 0 0 0 0 0 0 0 0 0 91885.17919 722710.9604 703277.6149 789604.3818 0 477.2204_176 - - - - - 477.2204 176 4 477.279_197.1 57621092.16 52129629.61 35659788.3 36808414.59 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 42318957.12 39977107.97 51701084.95 44554634.02 47232711.82 49386040.65 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 51687537.45 49661728.39 43106059.43 40044222.63 45302152.3 43339224.92 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 46051671.61 45327916.92 42823897.83 42462659.06 40099715.03 39521898.07 0 0 0 0 1895010.367 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 46499307.88 46096292.6 48029518.65 63758265.85 477.279_197.1 C07996;C17411 Dehydroemetine;o-Methylpsychotrine;12-Dehydroemetin M-H;M-H Multiple NA;NA 477.279 197.1 2;2 477.3226_291.3 3133653.112 7077592.365 8738273.707 5607132.7 4377277.96 2797314.895 3995581.239 3484823.062 2703644.229 3394453.349 1725941.172 2371115.925 1714893.974 2563080.19 2680528.625 1781424.355 2305020.252 3743027.746 3256183.154 4675452.191 3517946.796 3694665.299 3696370.76 3100228.138 2939523.771 5490144.35 2366465.735 1901781.331 2065354.294 1983843.206 2771237.644 3177000.215 2203660.206 4721157.051 2693234.758 2176042.448 4173120.281 2759938.082 3157288.954 3473678.584 2025053.43 2163914.827 2675611.501 2672627.296 3452509.528 2575508.581 8664489.124 7473835.557 7606625.624 8200805.88 7358941.588 2500021.248 4403150.211 2859385.235 4230556.095 3219032.241 3579935.579 3127635.55 2054274.932 2667961.984 3183434.695 2992238.022 2538131.052 1655049.019 4850420.042 2433016.634 2834854.287 3395731.97 2957424.16 2956177.98 3310704.644 3818249.554 3937967.709 4605041.943 3828345.278 4793243.155 1355470.816 3158444.5 2026062.698 2080342.795 1884554.462 1733363.865 1575892.829 1927397.638 3320449.537 3041387.219 1975749.344 3037184.964 3590766.261 1514350.048 3057262.31 4106328.71 4508640.229 2918753.596 7580784.79 8809556.125 8126485.794 8541968.892 5415556.946 4412517.243 3778977.812 6204692.501 3197100.789 5543106.838 2715979.7 3825076.615 2575087.391 3121406.674 3103288.344 2751178.783 2311309.136 2372821.246 1452360.851 3187345.995 2644467.531 2647431.683 3390882.898 3251064.423 2295853.531 4024524.345 900262.1997 4016612.949 4762451.054 2438781.183 3901971.461 3276875.367 2907784.759 3381824.088 1355188.63 4103313.064 2347763.693 2515090.948 3098211.358 3850933.945 2843219.1 4683886.983 2977147.126 3316015.22 3854423.817 4315090.516 9404054.082 3989387.111 3895416.487 5598340.163 4075409.37 4039219.528 4054812.666 5814934.924 9164905.907 5982901.511 3165193.391 2924120.312 3306859.218 1611455.461 2656466.151 1453193.641 2197687.142 2549946.33 2636559.888 4208911.507 2377619.623 3102615.945 2657610.225 2598659.084 2051889.588 2965619.695 3715478.522 2014503.135 3819787.972 2476054.801 2046047.742 2154992.228 2457291.436 3019384.088 5045761.96 1603407.708 6278274.247 4067557.722 7350501.615 3567212.128 5685969.038 3216703.474 3508212.819 2863348.617 3000656.439 5359513.884 3109686.924 5527982.134 5535355.755 4617441.522 4714312.029 477.3226_291.3 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-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H Multiple NA;NA;NA;NA 477.3226 291.3 4;4;4;4 477.3405_262.4 4685416.646 3007562.006 1729925.439 1871578.384 2752370.033 3384954.314 10364546.93 10891494.78 10204072.19 9989889.865 10282540.05 10687158.42 13900621.16 10912542.55 11638184.84 11020590.07 10813078.84 10972127.84 12716177.32 11337801.48 10500455.38 9068980.228 11188346.97 10691867.91 4477268.514 4340504.616 11270199.63 12333259.58 9162509.264 10432270.84 11089289.21 12534248.11 10321121.88 11488522.43 10665306.1 9008554.945 10463335.25 11643731.55 12628889.89 12145010.52 9834841.297 11023374.7 9093058.01 8479670.822 3954042.527 3895901.466 2557523.825 2116602.781 3241189.349 3148572.63 1532539.819 0 2211752.089 2467052.434 10328339.11 10921532.59 9522483.452 9583009.406 9876568.135 10110382 9581581.297 7675657.302 8865039.643 11583559.83 10635869.63 10847535.78 11503786.46 15795561.4 10785719.06 10976621.17 11745331.42 9659534.188 4199250.251 3992242.577 10373195.22 12258522.38 9558486.371 13774460.42 10916681.76 9913999.162 11772082.96 12271320.35 8700023.838 10740715.42 9018010.88 11176680.29 9198322.753 10378411.82 9852431.636 8815574.612 10278327.25 11135006.83 3544827.33 3682447.488 2783880.959 2124386.429 3161882.095 3965395.207 1642694.89 1451665.166 1858406.179 1997079.617 8135065.417 9708736.201 10943619.42 11467153.83 9697794.165 12506343.17 9877042.124 11249258.75 9432272.299 8627070.317 9012097.742 8686309.15 10283724.13 12161697.68 11359030.06 8098426.031 9215581.935 9765408.373 3908161.421 3840864.346 11881135.65 12099110.31 10554297.05 9784156.099 11066900.97 11112261.69 12485617.3 12070520.32 10919224.42 12271978.71 10872781.6 10671725.68 10722836.69 9887700.47 11089845.22 10513335.82 11977839.57 11741933.28 3151997.75 3293799.46 2238385.621 2216649.161 4790797.575 3717006.607 2305335.898 2174219.614 2997908.175 3119687.056 8201511.938 8562115.276 8426903.764 10956008.87 9855351.777 10115799.74 9510881.814 11515850.44 10605459.2 11475618.19 9700780.549 8461383.291 10021412.56 11588343.58 9570573.711 11236487.66 10319717.75 4705793.815 4907572.642 9721218.22 9951411.924 10095266.73 11010901.82 9657673.614 11724621.76 12407520.45 9090615.43 11066701.28 15846649.25 10463309.97 11272895.21 11882812.79 11120475.71 14549874.89 12609915.19 4161837.249 4338782.119 2722306.949 3497847.104 4382193.458 3513853.156 477.3405_262.4 - - - - - 477.3405 262.4 4 477.469_197.1 132934.9073 169065.7764 119505.1545 89671.08638 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 101611.906 62123.59877 145804.5153 63279.02746 190027.3008 190487.1712 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128080.7617 107291.2883 152371.9147 72503.7179 113617.0774 59713.91735 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137153.1155 144184.7587 190766.8266 126727.2806 132098.1339 80379.44324 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137880.5581 89697.58191 177965.8053 232944.0786 477.469_197.1 C16793 Corynomycolic acid M-H2O-H Unique NA 477.469 197.1 4 477.8282_144.5 0 0 0 0 0 0 0 0 0 0 0 0 0 106618.8094 0 0 129674.4014 93408.00544 99469.45785 202569.2435 0 0 0 268889.9912 0 0 134416.2076 0 0 0 0 0 0 47086.58758 256054.0052 0 88305.7233 69684.45735 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191581.3731 0 0 0 189349.8412 51734.56683 0 75972.13585 0 0 0 0 0 64577.96688 0 0 0 0 0 74475.27745 0 0 0 64502.97605 82376.97403 123518.0976 221354.0642 0 0 115845.9587 64122.69711 130345.813 117986.0816 0 0 0 0 0 126403.2477 156316.6021 0 0 0 0 0 0 132388.831 0 0 0 0 0 57731.43748 163614.3073 81010.85989 0 0 0 0 0 0 0 0 0 0 71517.81633 0 0 85792.10558 106448.0971 0 0 0 0 0 0 0 0 0 0 0 124265.2117 0 0 0 0 0 95939.97106 0 0 0 0 0 0 73398.06593 0 0 0 94251.09223 0 0 86851.53106 0 0 203438.7006 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 477.8282_144.5 - - - - - 477.8282 144.5 4 477.8529_32 3653485.521 0 0 0 4392789.323 233711.0284 2745251.042 1982560.278 3950117.07 1283998.66 1512478.289 1006891.252 2923444.214 2647491.386 1917319.53 1625294.994 1060144.138 1734010.401 2783831.74 2714570.48 2304869.207 1807934.577 2675548.049 2606895.262 0 0 2961584.148 1981148.155 2854124.465 2205381.72 2670220.757 1945472.812 1740691.974 2795654.154 2245566.81 3008561.003 2713051.074 252646.4078 1547913.539 2702788.782 3317539.745 1674065.6 1483750.464 1584382.191 0 1059892.735 0 0 0 0 0 0 3143283.019 632851.3102 2143717.913 1136464.968 3679540.277 1188637.968 3141304.597 1868345.717 824842.6177 2745687.698 3088768.675 3746456.351 2733106.551 1400895.291 796368.712 1987011.693 2664696.444 3994958.999 1093977.174 1908096.928 915248.6521 990077.6736 797305.1753 2607483.035 1665002.068 1660839.06 3067269.025 1155948.306 2873229.459 1084381.862 2861950.668 4127149.644 1715500.133 2688535.953 1045838.654 876499.6533 2119223.883 3350716.498 3566562.544 2158444.643 3690039.363 3359782.101 0 0 0 0 0 0 1706600.752 1601896.991 3228641.782 1739250.894 2249544.894 3277311.94 2369264.423 1317196.214 2774872.204 3634910.94 1262769.174 816087.0288 2468891.586 1630920.379 1702045.77 630803.2878 3429977.896 3466617.351 3872284 1909658.433 2933135.984 2367812.24 3381594.276 1489927.246 712771.1257 1751100.708 212447.4835 2451459.152 2916827.482 412336.4822 3527352.129 1990299.619 3504324.599 1923786.518 3101172.079 1605752.975 3484470.821 2225681.531 2124381.92 2183664.905 2318975.227 1998647.04 0 0 0 0 0 0 2633152.085 2148546.411 1868936.721 1816393.897 1961918.002 2530946.011 4555145.611 3731427.684 1816847.466 1913782.827 1647780.194 2810421.248 1291223.124 1963251.092 1951191.914 2171952.893 1373058.222 2360850.54 2747508.273 2314158.081 1869101.3 4184838.942 1293603.941 4843686.92 2424448.889 1245742.692 1209789.99 1663285.21 2050925.118 2364054.251 1952674.101 1647746.163 995490.5498 2322686.063 1798416.569 2095884.476 2582990.914 1225033.074 1732873.12 0 0 0 2767805.607 477.8529_32 - - - - - 477.8529 32 4 477.8768_194 0 0 0 0 0 107347.7512 87789.96251 0 78765.6878 0 73593.25825 96303.37999 91633.21152 78964.6274 0 79572.19138 86318.02439 66208.23968 0 89445.48995 67837.82515 85799.49201 95820.30675 78287.37315 0 0 102573.0474 70821.61212 81814.86695 98724.42577 83257.79304 61869.79072 78851.95636 63550.79962 89673.90208 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4120281.635 2952405.987 3883143.423 2611720.397 2643363.22 4392790.869 5215020.691 13359623.75 9575432.468 2362452.661 4740000.597 5710115.074 11269512.76 3897632.591 5756408.916 4887551.98 2587996.442 3710204.259 3352180.362 4261207.83 3197551.453 3719475.637 2949447.073 3645179.912 3331826.283 2257720.253 1819051.856 4076791.894 3960747.936 1709219.782 1655281.474 2555748.585 2213036.029 5390422.343 1899537.791 2559782.88 2398911.624 4091879.179 2728514.76 2164123.939 6289652.184 11602267.7 4062475.583 3003102.031 5516867.184 3780774.944 5932573.568 4928697.061 4394035.039 7715078.552 2251891.266 2252894.403 4464369.128 13509109.98 4535074.636 4870707.466 9250168.289 6247525.539 2990661.028 7470108.281 4609248.985 3046637.213 7254831.13 3544063.561 4231718.545 4451400.052 4453710.121 2674808.206 3551422.615 3728062.352 2374389.484 1531895.656 3403657.721 4537181.495 478.8857_26.1 - - - - - 478.8857 26.1 4 479.1046_197.2 0 0 0 0 180534.2319 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215368.8732 0 0 0 0 0 137355.47 0 0 0 0 0 0 0 11840.04726 0 0 182553.1999 332734.2595 618533.0938 535661.2936 288487.1805 213057.8743 323397.2852 295178.1152 175361.0052 59843.98634 32388.74904 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284025.4757 535982.3756 0 0 206817.9237 100806.4685 114753.452 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 347448.1611 0 0 233457.056 194033.7454 142868.6225 0 0 0 0 0 171492.7757 258395.5897 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 75023.76661 0 0 147115.0677 0 0 73812.84161 0 0 0 0 53051.718 0 0 0 0 251626.103 176290.6022 479.1046_197.2 C10965;C11372;C16880;C18296 Bentazone;ICI D1694;ZD1694;Tomudex;Raltitrexed;S 1319;5a11a-Dehydrooxytetracycline 2M-H;M+Na-2H;2M-H;M+Na-2H Multiple NA;InChIKey=IVTVGDXNLFLDRM-HNNXBMFYSA-N;NA;NA 479.1046 197.2 4;4;4;4 479.2213_300.5 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 406587.2759 0 0 0 0 0 0 0 0 0 0 0 0 0 0 355613.3528 0 0 362816.9495 0 0 328652.4116 0 0 0 0 0 0 404852.4755 400923.7825 0 0 0 0 0 0 0 0 0 359165.7813 264742.171 0 0 0 374153.057 378033.0003 0 0 0 499267.532 1284296.066 0 0 475063.7974 0 359263.9771 235902.0403 0 402616.4257 450685.3775 446130.1222 510767.6481 533565.6311 496691.1821 513927.8327 496129.9152 0 564133.6648 555628.8677 449474.4672 451263.6996 624776.8578 486430.2292 0 656450.1981 0 560616.7017 575455.6501 0 0 334894.3432 0 0 0 0 0 0 0 0 0 0 224730.7341 430544.8764 0 350183.3772 0 0 289822.0096 330456.1529 0 534059.4564 0 313633.8905 454933.298 446954.6328 372445.3967 419849.7198 378143.0608 433141.8499 869492.9158 543482.0137 523015.4238 425044.6346 363962.7725 1166587.991 773295.5397 427413.2176 665524.2844 1015908.608 522902.9221 474027.6098 507060.5128 585161.3336 0 0 0 0 479.2213_300.5 C06832;C07704;C09950;C14234;C15131;C17021;C19124 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+Na-2H;M-H2O-H;2M-H;2M-H;2M-H;2M-H;2M-H Multiple InChIKey=GXDALQBWZGODGZ-UHFFFAOYSA-N;InChIKey=UWWDHYUMIORJTA-HSQYWUDLSA-N;NA;NA;NA;NA;NA 479.2213 300.5 4;4;4;4;4;4;4 479.2472_199 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209325.177 0 0 0 249793.2199 0 0 0 0 0 0 0 203008.4324 0 0 193118.7755 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242545.7992 246399.8239 0 0 0 0 0 142591.8045 0 0 155640.1048 0 224023.7416 0 184041.914 0 0 115818.7719 219727.8542 275209.6168 226307.5602 205549.3442 241447.0282 0 200859.9722 213068.4751 0 231407.0693 0 241809.6485 247098.5068 0 228865.5692 314011.7083 0 312977.6806 0 0 0 0 0 0 0 108826.2032 189087.1933 280936.9888 227735.2122 0 368283.3524 223544.626 231821.5165 195455.4681 0 217380.409 138387.1087 0 191633.7308 214629.8138 0 249464.4636 295264.3733 271567.7135 267685.467 0 288872.281 0 319976.3865 266472.7075 289829.271 0 0 325715.1078 314515.7502 0 268290.1302 357986.269 309611.9275 292266.3769 0 0 315980.2023 0 319438.4551 0 0 0 0 0 0 183884.4055 241006.4211 120541.8903 192089.3513 0 274550.8226 0 174793.8347 255439.4996 271017.0208 221383.4983 272491.1098 179642.4942 0 194315.9287 164652.0168 138101.3725 284769.5047 299655.2478 266977.1221 252185.6397 0 310563.4003 296421.8023 44401.92487 173792.647 290992.667 355941.6978 321691.1394 362201.6058 345987.3364 370849.8079 291961.1918 295721.326 326013.6428 355441.814 351392.152 223464.3354 330937.0363 319154.7974 0 0 0 0 479.2472_199 C03305;C11485 Prolyl-2-naphthylamide;LY201116;Ameltolide 2M-H;2M-H Multiple NA;NA 479.2472 199 4;4 479.2615_52.4 287923.0473 242522.4839 163082.0571 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368205.9133 189713.013 309677.8826 171955.4681 213466.2904 416683.2389 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146990.6402 164043.3934 177867.6114 274028.6905 164364.2255 96952.30915 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264150.3932 184267.4137 219731.319 218427.4539 231564.764 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 167041.6112 252844.6298 264208.2247 447496.0423 479.2615_52.4 C20591 Fusaproliferin;(-)-Fusaproliferin M+Cl Unique NA 479.2615 52.4 4 479.2804_189.4 6781945.477 6816507.072 5305506.613 5070416.621 1000870.232 421208.4879 661000.556 721171.0732 837647.9277 564010.2078 427128.9633 0 529341.587 606672.78 0 788293.1708 922929.8395 428316.6634 426014.2094 447873.5813 449792.8563 459408.6648 768844.1233 507307.0315 423125.3689 954826.9252 940965.4478 418176.5714 484849.1624 0 449242.3796 435195.861 598370.7081 610335.8647 483505.1489 670470.3312 833940.343 482788.3604 480350.4348 624936.3805 502318.8036 573159.1885 1006705.791 499339.8364 1489934.705 658531.6493 6226174.756 6012060.613 7807175.45 4461788.02 7117833.929 7281017.379 915546.9387 1413735.992 2277744.071 202799.8439 694626.6937 0 1736478.155 1303789.999 704017.0099 271953.4745 256545.9299 0 741539.944 241356.7027 557311.8602 273380.0373 0 0 0 0 0 184173.0337 260578.4696 304928.2398 193758.8356 0 0 0 375935.5688 248569.8441 0 611233.9334 0 0 301083.5198 233931.5768 770587.4953 675852.2276 250303.2178 0 1058887.333 1017662.336 5428049.986 6084038.548 3933617.817 4985917.457 5524734.989 6322536.686 0 0 0 78591.29595 48848.5671 2728268.43 0 2021571.89 0 280268.1413 0 0 0 584160.5722 0 0 37112.17516 2040789.781 0 0 0 1390041.059 2992153.865 0 258641.3613 0 0 0 100594.0203 0 0 0 0 2300752.916 0 2065939.291 2435554.783 170288.4669 0 0 1819165.176 0 5138060.017 4869329.74 4628407.879 4408992.984 4645661.412 4182418.726 0 0 0 0 0 0 0 0 676262.3503 0 0 0 0 0 0 0 0 0 0 1792972.403 1726408.278 0 0 0 0 2196303.902 0 2564587.985 1844160.064 2804345.609 0 0 2529865.422 2204712.556 2492030.952 0 0 2398931.82 1419657.064 4937710.644 4844648.677 5320227.498 6400638.215 479.2804_189.4 C11987 Megalomicin C1 M-2H Unique NA 479.2804 189.4 4 479.2945_209.3 29266047.73 31857409.35 23646911.86 24023350.17 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 2851892.749 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30227305.83 28431702.54 30122842 18179083.79 22984103.33 24579884.75 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 35052013.4 33261890.18 21380324.21 19824822.94 21460000.16 21837021.04 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 30384966.45 28637801 26646994.14 27161919.26 25641718.6 26096296.96 0 0 0 0 8669791.33 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 31628794.33 31036081.67 32865366.28 31623144.32 479.2945_209.3 C09421 Emetine M-H Unique NA 479.2945 209.3 2 479.3027_236.5 0 0 0 0 0 0 0 421977.6247 94778.67983 0 0 211163.9019 0 0 446369.3217 168910.3398 212519.3099 312653.7513 230474.7348 183950.2867 0 160066.918 288683.0735 285520.1862 0 0 0 0 0 127501.6392 198542.5981 215252.1042 223708.7851 162367.603 127339.9259 0 0 0 238018.6023 200722.7038 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 370358.546 0 289283.4463 0 193724.8896 148273.983 0 205131.7817 0 0 0 200797.4629 0 0 228957.3548 0 215864.3222 0 351743.0931 0 154235.7879 0 260121.7157 0 137270.3403 0 136976.7189 171193.2055 0 0 0 0 165457.6392 0 0 0 0 0 0 0 0 0 0 0 0 160311.7755 207684.7686 167563.3373 0 169630.5619 162298.7069 144060.4301 0 0 0 0 164870.2597 0 0 0 0 0 475711.3112 0 129246.1161 193991.0874 268243.2086 147133.2729 190455.5821 0 392472.8609 0 0 0 287280.5113 160662.1722 0 218256.2737 347628.8869 0 274664.9292 0 0 0 0 0 0 0 0 0 0 0 0 0 220317.8107 0 0 0 0 312509.7043 0 0 0 177133.0804 146888.0308 0 0 0 209759.1153 0 0 269956.2353 215199.2175 0 0 0 275019.1797 283630.4803 235807.9312 0 265084.6915 0 0 0 0 0 0 0 0 0 0 0 0 479.3027_236.5 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 479.3027 236.5 3;3;3;3;3;3 479.3198_290.6 921563.98 0 1112238.461 2768959.903 776444.4639 993661.3517 921739.854 970844.5602 1233686.906 1155921.42 1424665.583 1407478.673 1288719.237 849290.2562 1095126.824 1025262.766 1361675.907 1006664.562 1339052.194 1815060.112 1061720.311 1527281.883 1254970.535 2452228.407 1841335.123 2714155.061 1816502.471 1211261.052 1333895.93 1565736.65 912509.3335 1107079.569 1197851.611 1467397.722 1700785.465 1426529.466 1687230.259 1496474.77 1366825.958 1945560.097 2384785.963 1393453.673 1687382.237 1848177.006 1924954.157 1729973.39 1707965.715 2424812.605 2677666.451 844157.0332 805635.2973 1148445.854 775363.6525 1842649.693 1187364.621 1067919.443 1428868.803 1571944.969 2458397.056 1796391.643 3103035.489 1488480.436 1562902.669 1259945.779 1386107.591 833103.1713 1308057.412 612444.7382 1629737.765 972292.4183 1609286.268 1016375.831 2084075.117 1647273.378 1003483.674 1101337.222 1479917.168 1328687.272 1179244.248 1299688.258 1311645.052 1028985.387 1565248.256 1011157.908 1819731.692 1994641.684 1868091.18 1198632.518 1067777.679 1443742.872 2124215.553 1167814.203 2305146.796 3322717.791 1327050.504 1263537.126 2911586.863 1662221.761 1000276.996 875172.3101 1096192.483 1170122.018 1138378.176 817929.7635 1447488.493 1344974.268 1149318.394 1304993.074 1628505.803 1062996.56 784916.9212 1522721.258 580956.4926 1009140.526 803511.6497 1027703.223 801710.0528 1557445.256 1482942.927 1615681.711 1990541.051 2035839.736 1628367.315 1761798.223 1386317.73 2471722.243 1846954.374 1109551.683 1350354.251 1471662.299 1289670.55 1761472.259 1648391.514 2056343.146 1926456.393 2633502.631 1898579.845 1981211.185 1587001.557 1597355.165 4206514.043 2053127.78 1784755.787 3162417.506 1593238.216 1369783.926 864088.8477 896761.9848 1035658.46 1354728.951 763633.4607 1635310.83 2059001.077 2055343.993 1358194.259 987242.0874 1261672.34 2087758.147 1690894.718 2043202.996 1341098.743 894520.186 1198803.806 1620693.534 1637888.898 1778327.27 1776496.388 1821936.497 2104332.576 1798718.278 2289526.997 1639899.557 2017211.572 2026045.795 2185163.343 1729125.788 2545865.646 2674927.729 2865918.904 1539813.322 1967061.765 1436489.681 1232596.402 1114405.123 877508.4376 852269.9598 2000559.855 2201224.127 1361831.301 1505689.737 935252.0376 479.3198_290.6 C09082 Borreverine M-H Unique NA 479.3198 290.6 3 479.3351_187.5 0 0 547748.7123 337131.7203 0 0 0 0 0 0 0 0 0 0 0 0 67582.0922 74929.21403 0 144076.9472 0 0 0 360112.5604 0 384695.5625 0 0 0 0 0 0 0 0 52650.10191 0 0 0 0 0 0 0 0 0 0 0 821667.5396 705369.2262 320071.0217 0 233742.6638 487588.3546 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 63885.71257 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 641434.0515 703762.2069 0 189412.2392 251626.3294 259269.8099 0 0 0 0 0 0 0 195043.9261 0 0 0 0 0 0 861920.9146 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 441701.1982 192312.742 178369.031 117201.6535 179309.5096 216729.3209 0 0 0 0 307776.18 0 0 0 0 0 0 0 0 631016.9417 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276157.9966 0 111344.6555 864167.4322 479.3351_187.5 C08814;C11049;C19873 Brassinolide;24-epi-Brassinolide;26-Hydroxycastasterone M-H;M-H;M-H Multiple NA;InChIKey=IXVMHGVQKLDRKH-QHBHMFGVSA-N;NA 479.3351 187.5 3;3;3 479.3466_262.5 0 0 0 0 0 0 0 349594.2637 301592.4307 0 253307.013 310488.7709 563082.6228 279793.6996 295578.5937 329868.2243 314159.3443 333982.98 420922.4084 280315.4828 324271.909 208680.4255 307649.7497 249540.4302 0 0 304995.4475 335586.0986 0 348298.3751 329902.3433 400297.6895 242767.0876 331412.6264 290488.6683 0 463779.4082 315550.1314 338550.4873 385629.6781 0 0 426178.1681 119332.9867 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 486821.3072 0 279348.5772 0 462766.2807 0 406671.1913 0 0 0 0 0 0 0 455460.6801 255550.5595 159146.7172 294030.553 0 245347.3648 0 152870.8172 398428.0358 0 342254.678 0 0 284075.4856 0 0 0 0 0 0 0 0 0 0 0 0 295036.8938 295318.7495 333439.4194 230880.4853 296960.5975 237991.5662 286719.42 0 0 0 0 327192.6679 0 0 0 0 0 0 0 324144.4817 309318.2832 282184.9455 339742.738 273776.3201 0 467429.6757 0 0 0 0 265121.9636 0 225308.1993 0 0 332281.3326 0 0 0 0 0 0 0 0 0 0 0 0 0 292530.2413 0 0 0 0 0 0 0 0 189383.4238 0 0 0 0 293898.5018 0 0 250687.0426 258923.366 0 0 0 319056.4556 261623.7105 198552.4042 0 0 0 0 0 0 0 0 0 0 0 0 0 0 479.3466_262.5 C08980;C17421 Soyasapogenol B;24-Hydroxysophoradiol;Soyasapogenol F;Soyasapogenol B1 M+Na-2H;M+Na-2H Multiple InChIKey=YOQAQNKGFOLRGT-UHFFFAOYNA-N;InChIKey=FAQHDLWADGCEMS-PLKKNJIASA-N 479.3466 262.5 4;4 479.8499_31.7 1355826.578 0 2052585.112 0 0 0 2085750.065 3299384.719 1242867.302 2200324.405 733385.6849 1415851.386 1897715.462 1997396.717 3097550.999 2190416.743 1577683.779 1907145.38 2727582.244 1661613.343 2259471.301 1707505.912 2398510.28 4421730.232 1401279.489 0 2879121.199 2089730.681 1885345.365 2646521.601 2167599.811 1964949.608 912467.7638 1056691.372 951347.9198 2735003.951 2132326.781 1586935.727 2292179.747 1787095.412 2366808.22 0 1401727.571 2913064.549 0 0 2443869.117 0 0 1396931.297 0 0 1146661.886 945115.6539 2251133.166 976161.7013 1733361.082 1156940.314 1921100.855 1342016.861 1632062.439 1504645.604 3071557.154 3271164.59 568506.7589 2492299.567 591003.5966 2865970.017 825675.841 3306956.991 877964.0247 3126031.674 2213204.253 2498050.709 716867.9705 2234649.246 1314108.16 1522939.806 3082827.322 2515477.731 1716027.777 2418255.187 2365148.857 2422384.273 534402.4513 2535647.065 921780.5033 1652096.139 1807413.371 2421299.607 2339415.815 2622700.321 3417140.565 1078607.093 0 0 0 549134.3208 0 1144708.385 1225263.59 644427.4869 3173197.678 1605699.251 2321833.508 2435824.014 2114852.182 2388859.142 3206539.192 389546.3864 2460620.003 910266.5211 1284200.038 2036582.527 1173056.406 2338794.727 2805826.498 2269259.923 4000105.314 2212833.694 1208313.919 973598.3911 1813342.339 1414703.472 2535560.896 2702832.245 2795179.148 3113710.402 1472806.68 3695405.642 1813236.303 2343951.998 1719081.888 1562776.346 1797949.264 1814361.405 2389066.664 1910769.525 1934795.965 943952.7403 1458266.443 1355884.609 1427812.048 975321.0395 0 0 1662231.897 2594038.091 2266539.64 1377462.636 4434112.654 936433.757 1572491.47 2329927.746 1048988.376 1902106.823 2040364.139 1172798.786 1399380.784 2473078.633 1780622.731 1202370.729 1494639.739 1917732.374 1571703.696 2380262.489 1715670.042 2016736.681 1350761.381 625061.6438 1467201.967 2489707.403 1728506.314 2720336.266 1191580.366 1549820.36 2300532.874 1996507.286 992736.1471 3163059.654 1395504.959 2493968.344 1245335.1 2116154.611 1067025.765 2740584.985 1892137.401 983685.931 1942253.135 3681174.693 1107877.893 479.8499_31.7 - - - - - 479.8499 31.7 4 480.2841_203.1 1631487.248 1514333.331 1400757.437 1274954.731 280811.0139 164589.5664 209466.4475 0 94768.51286 54922.20159 0 59391.99959 67510.16413 0 0 41522.23651 59833.29724 62132.70981 95441.06684 62359.62389 0 70407.69195 64698.98525 47806.8509 0 0 41138.38076 0 0 0 0 37379.22456 0 64570.45436 0 0 0 0 117423.1979 0 0 154884.1199 0 0 0 0 1290240.23 1348993.98 1688576.548 1129284.029 1785999.21 1744465.41 187692.9214 178146.4086 141698.839 139679.7714 0 244580.9712 177057.3839 0 0 0 222473.3819 0 0 51227.25806 106396.1068 0 133115.1802 0 0 0 0 0 0 0 121397.045 0 108772.2067 0 0 96973.90409 241032.635 0 122872.6996 0 0 194074.8528 0 111936.7882 0 97986.31309 125449.0488 266721.2025 1731736.049 1593487.931 1224651.739 1681517.664 1924372.664 1824010.57 271756.9403 240591.4333 267020.6803 185081.8552 125468.2501 0 107859.7267 226824.9777 306891.4389 267381.8881 133566.7966 0 115632.6136 0 0 0 0 0 392416.5757 218538.1928 0 161013.1037 190700.3784 228390.5297 232173.9073 195436.1613 284508.9601 140437.1411 96064.88371 0 127993.8419 69383.22067 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223183.4544 352080.3773 0 0 0 0 0 0 0 0 0 0 0 200796.2682 276067.921 203954.4123 105011.736 252562.7779 454535.7311 304455.6725 176284.9819 0 0 0 0 0 142298.7694 0 0 0 0 0 0 0 0 0 123692.5264 0 176471.5972 0 181172.198 0 151289.3842 58052.7936 162330.9579 254950.7634 0 0 225536.1336 0 277824.4752 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343467.9168 0 0 0 0 0 0 0 0 0 0 0 150042.417 189700.893 0 0 0 0 0 179848.3145 0 253684.6469 0 0 0 0 0 91109.38421 0 0 317472.631 0 0 136236.785 0 270626.1045 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218695.8506 0 0 0 133358.6189 0 263710.0038 0 0 0 186830.5957 0 0 159044.8281 0 162562.0139 177311.7916 119430.5633 250290.932 0 0 308675.7676 0 0 0 0 169893.8901 0 237389.3569 0 0 0 0 480.8067_184.1 - - - - - 480.8067 184.1 4 480.8095_25.9 798882.0838 0 0 0 0 0 0 3858370.035 0 0 0 0 1846476.111 1300633.128 1909776.231 3080459.779 2969243.177 2766407.667 2538144.525 1172424.232 0 0 1734322.297 0 0 0 3422386.311 0 3170437.29 0 2517393.601 1983102.06 0 0 0 4270807.356 0 0 0 3831841.901 0 2698311.774 1033860.499 4066905.788 0 0 0 0 0 0 0 0 2580575.379 2064951.134 1035654.556 2394441.922 1330238.799 1828662.05 1910171.802 2071014.213 1746346.994 1771807.684 0 1453644.988 2044829.508 19193259.6 2062757.884 0 2220113.175 1350773.09 2737669.809 2736901.532 1443678.927 1124703.691 2119734.769 2060187.816 2245121.65 1916823.585 1935854.645 1458287.806 1971544.108 1898212.259 1957765.271 567128.3126 1662143.307 1067400.477 1818819.35 0 2049622.279 1590583.291 1241387.245 1639733.51 828383.6298 824075.5553 9256736.743 0 0 0 0 0 1873725.205 14030193.26 0 1960896.997 666465.1371 1747503.453 1326587.642 1726619.668 1655751.762 0 1497468.641 2244365.351 88616.84216 722511.9755 1822483.421 1963347.867 1339251.314 2019390.547 2170714.337 1354045.053 1823787.126 15657534.16 1503307.837 0 2046709.538 487972.3609 0 2466696.507 0 0 2075303.718 2719339.917 0 1420331.723 0 1435927.766 1860549.289 1511204.475 0 1357000.593 527711.154 665680.2111 3062897.219 5979261.639 1834482.764 0 0 6138660.241 14485271.41 1755981.767 384875.8125 2459034.85 2212280.416 1819476.773 1529189.747 0 390079.6772 394589.2798 1550163.576 0 966926.7388 0 444514.4041 0 658704.9526 1234152.326 1672314.841 1946162.727 1871292.132 701570.5737 847443.7716 418288.4696 11307440.27 499307.2197 419637.2981 447090.2172 880393.3117 0 0 1934352.139 622666.5871 1273045.064 540443.319 675727.4 516424.2201 497861.0815 610181.0332 5328292.179 7585629.46 3324658.293 0 480.8095_25.9 - - - - - 480.8095 25.9 4 480.851_179.4 0 0 0 0 25393.78367 42443.25879 73127.99188 248187.525 297606.0001 152640.5988 62816.95209 233169.866 165980.009 114328.109 169343.2085 36309.23919 192258.4843 203255.0484 93134.16649 144978.9215 203256.4161 176502.9157 245662.3556 193650.1861 151710.7915 304974.1548 112431.8384 70625.25389 145335.3613 25624.25222 35747.49775 191485.423 233460.5163 216853.9238 226530.3202 163801.2947 0 0 243406.9097 41459.56158 221155.0003 242483.1206 109933.0669 284869.0907 0 550081.6285 0 64175.96426 0 0 0 0 0 0 0 308711.1452 66076.7639 45136.63549 101134.636 187562.1763 329645.6627 0 406947.2504 0 160413.1167 151444.4759 0 114294.7937 0 194417.3949 0 0 279511.6297 136245.7074 304185.2629 28769.35433 116442.7123 218797.809 225299.5436 163868.1569 322585.1284 172690.292 94395.79073 240865.3037 296406.539 0 85831.1315 100393.5875 74430.49652 210259.3337 239362.4257 300320.8381 143827.4278 145372.2834 0 0 58206.39608 0 0 0 0 0 44900.30557 122067.8591 305419.1986 0 53919.50868 0 392791.8881 185575.1772 264311.9523 0 370496.7571 0 0 13927.89508 126772.4671 206195.1271 0 227544.9758 0 0 56829.32342 0 39808.12977 215820.7454 212047.1558 192097.1969 0 134935.4348 397363.2316 0 226381.0499 14497.02061 106839.6248 216826.3431 152432.0205 227271.1109 0 170333.4942 216180.8044 126307.0598 0 0 0 0 0 0 116722.715 0 66820.3101 72999.29165 446472.5654 119578.3412 110266.4212 0 89666.88814 59920.75584 145811.956 463254.3493 84583.66647 271164.9426 160954.3351 158896.2953 309771.8919 37558.53316 0 0 157531.6931 103502.3861 0 47819.55753 0 133467.7958 280332.7167 120814.9531 194417.2046 0 165909.8802 176345.3227 322067.1147 98450.53455 467063.0011 165140.0563 166092.7682 95023.50079 176666.71 0 0 0 0 480.851_179.4 - - - - - 480.851 179.4 4 480.8516_20.8 0 0 0 0 1443253.211 1241500.269 0 264482.9476 611491.2772 1962548.239 946933.0347 2069693.357 0 1724011.713 0 0 0 0 603823.2635 788341.0516 0 2190835.867 0 591271.2769 1258340.866 1390048.86 875791.2012 436462.2667 0 1074046.412 0 915362.5482 1367710.513 871262.2127 1050366.686 2104736.695 0 0 2000806.418 923171.4194 0 1514573.712 1581877.915 1528130.9 0 1887943.545 0 0 0 0 0 0 0 425631.7216 0 362851.5421 645885.1635 428236.9032 956654.8865 0 365764.8845 500104.402 374469.204 0 1848402.269 307047.0468 0 448041.6962 967919.8755 335047.1233 0 1915791.654 1091432.188 431636.4548 661556.6887 596262.1454 417503.6139 955703.9904 661232.2231 1823528.313 339306.9163 713322.3211 1556256.382 1896380.459 365034.5923 855395.2071 872026.9222 328843.7977 352769.3037 1773107.012 706510.011 1272359.422 681321.0457 971261.545 0 0 0 0 0 0 106446.4639 1277542.949 1357676.951 1132023.302 1593680.253 1136512.696 747131.0314 0 3431066.448 783132.4056 446649.926 0 1911819.098 0 642485.7414 630266.4202 855503.6277 0 0 1743347.196 363692.9133 0 1992858.012 0 168779.2847 1214194.011 571682.8074 351467.5768 0 475935.9485 1377062.461 0 50428.43972 1133785.312 730690.8434 779700.7728 73707.06108 342588.117 0 740576.7037 1234260.326 939648.5786 0 0 0 0 0 0 40562.10906 0 752188.411 0 0 24095.95713 857704.3289 3803315.429 1209449.934 867872.2145 710601.5084 1087456.438 1355770.441 1081529.919 1628280.419 1130771.067 1229219.397 1172728.152 0 0 705104.1822 982819.4099 0 1098935.223 0 759705.3835 809218.1028 766197.8978 864675.0281 0 438661.596 2151398.724 1172427.937 246133.0892 1662615.19 519535.2613 1239913.208 818110.933 642976.3038 0 0 0 0 480.8516_20.8 - - - - - 480.8516 20.8 4 480.8677_193.3 0 0 0 0 114050.6926 136907.7526 78720.43014 131856.6492 167892.2867 307145.7793 306016.6797 250619.5382 109973.4517 266792.5558 181727.4442 278115.5519 85729.92552 139883.1285 216279.706 182773.7053 159162.7018 358999.7043 123417.1123 209115.6544 238289.9981 255925.5117 140981.3622 111307.9452 191379.5999 19233.11128 97083.10657 181716.0965 132804.4119 213216.4986 79727.20111 38111.65571 160569.14 161137.4345 171152.9447 138984.8418 229369.5442 209042.802 209947.8973 271139.6458 131831.2302 107899.9937 0 0 0 0 0 0 256108.2542 187394.4084 166962.007 294605.6869 219724.9361 229908.2857 232170.5793 296995.6567 157300.0799 154778.24 204428.7098 260965.3122 117413.352 74382.24591 131028.3517 99702.22648 110708.9485 122435.1311 128558.9337 106047.8317 167434.9685 70524.93061 170157.1763 77912.91492 103591.2279 132546.7211 170224.2762 210035.9826 150105.4739 181412.2613 132730.78 115218.1585 195772.117 159551.656 170570.9593 63835.43815 168741.5537 98446.8982 184179.9013 133925.066 279539.4177 104601.9209 0 0 0 0 0 0 243380.5945 133873.4814 126679.3382 171986.5699 234247.8542 108115.0234 150458.7718 107180.006 194385.7397 164471.74 231877.3953 167939.4716 215484.6808 154344.7072 109682.673 265757.0923 78981.4341 118119.955 204452.9511 135279.6951 167034.2284 156768.7048 124895.348 0 90296.70112 154671.6764 197311.2541 237980.8215 117314.4142 109950.9135 138276.2304 230936.6417 196663.8714 65378.20174 218226.6336 121921.2116 145662.9495 141156.4007 77106.48256 56506.05341 152641.5715 291492.8782 0 0 0 0 0 0 313623.9567 198406.9413 250283.1261 202151.2269 267444.2492 205980.9475 154379.2693 104672.5786 111152.8299 155788.2054 145235.8578 174971.5398 167424.0927 190745.6428 175072.0189 242905.9921 192556.8666 122168.3843 0 134759.6588 195838.3168 81060.1778 80144.16509 121552.5087 0 107529.6393 112209.0676 116155.6114 128232.4182 0 66831.89271 413105.872 149478.267 102739.7026 161234.135 111473.7687 101044.0018 70420.16637 161036.1484 0 0 0 92691.79344 480.8677_193.3 - - - - - 480.8677 193.3 4 480.8677_57.1 1307138.202 0 0 420870.9531 3232212.135 3120695.839 2219723.599 1712514.591 2060478.613 2471172.262 2343684.244 2237264.363 1194880.452 2404677.869 1738895.109 1832249.898 1136105.888 1604337.494 1785045.424 2154709.358 1824623.626 2444568.777 1246173.429 2634701.351 2676724.551 2784102.913 1748187.586 1276935.85 2061336.113 1498756.232 1623797.767 2238682.78 1819614.828 1973253.397 2144889.059 1791645.539 1967538.785 1605096.557 1389475.12 1448990.715 1388183.355 2093431.879 1153507.483 2010727.098 1755725.498 2394921.002 0 367020.0096 0 0 0 0 855785.8248 1584795.789 2380117.829 1420524.968 2185709.558 1773120.268 2010785.183 1783790.063 2111442.656 2144051.158 2412879.72 1347305.917 2504119.164 1264001.75 1415431.281 1808758.035 1278558.58 2614873.182 1261611.903 2305043.684 1536082.139 1607040.069 1945862.322 2457379.709 1431662.146 1558576.652 2069511.766 1745610.265 2111241.146 2171937.112 2091100.989 2256381.164 2178093.689 1201980.63 1425001.494 2020817.966 1824455.35 1744606.325 1942645.382 1731772.253 2733305.628 2544158.869 0 0 0 0 0 0 1632781.047 1438241.844 2759096.082 2114385.527 1699565.82 2471542.006 1999458.524 2409498.151 2836957.887 1787831.653 1454460.116 987704.1108 2907204.577 1433799.718 1049868.063 1539356.86 1813454.016 2211669.633 1450226.564 2594397.42 1864883.24 1582364.232 1815615.176 0 704788.2614 1546477.954 2091718.005 1923925.549 1794533.569 908846.4313 2493390.317 1005653.052 1581717.915 1445874.075 2015964.274 2125118.804 1952837.518 1678505.97 2441170.312 2147435.319 2596077.613 2226221.636 0 0 0 0 0 0 1842104.372 1588924.993 2437015.635 1673323.714 1381905.13 1933915.797 2468066.465 1944059.551 2121796.818 1942212.72 1682629.711 1838867.557 2775936.848 2625878.303 3035461.728 2472761.423 2475096.417 2119191.237 1460310.605 1445676.982 1782061.386 2395977.835 988420.6341 1671454.163 0 2066009.137 1271710.337 1903227.046 1192911.467 0 643887.0857 1567673.235 1467687.081 511060.1712 1374309.032 1371359.997 1884261.978 1514418.064 2323427.037 0 0 0 1452261.14 480.8677_57.1 - - - - - 480.8677 57.1 4 480.9375_233.8 0 880985.8886 3010294.005 2944861.929 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 1053193.749 3317625.025 1028252.398 639597.0431 3107251.209 3293938.009 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 2976968.619 2938991.168 575039.213 440595.2221 3191389.288 3004080.043 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 2867619.107 2823298.838 253346.6117 737861.9145 3028177.134 3123931.347 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 3085891.863 2867593.492 316511.516 0 480.9375_233.8 - - - - - 480.9375 233.8 4 481.1039_75.1 0 2111477.166 3596762.683 3567470.014 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 5160221.196 4904859.645 3245638.413 2208104.47 4657386.657 4840436.18 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 3649401.566 3758434.804 1610195.294 1428830.368 4041315.421 4275394.741 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 4011661.169 3890281.241 1590520.454 1706817.448 3756668.891 3574316.559 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 5070161.867 4925878.482 2519823.162 169263.7375 481.1039_75.1 - - - - - 481.1039 75.1 4 481.1603_171 0 0 0 0 0 0 0 0 0 0 0 96633.11048 0 0 0 0 0 0 0 0 0 0 0 194897.6332 0 0 0 0 0 130932.771 67221.06856 104998.5574 0 0 61009.66592 116599.8489 0 0 0 0 60457.67081 0 113287.2304 78943.35191 0 0 0 0 0 0 0 0 0 0 14957.63327 123023.2153 23597.67499 48103.98424 195849.9988 79110.84387 0 97137.62229 114373.1643 0 172608.1165 43854.52906 128601.9077 55350.22868 46530.51974 75454.94114 120955.5408 0 0 0 140452.938 75821.28211 0 0 0 0 0 0 0 0 0 0 0 130539.2108 0 236290.639 0 125927.4184 0 0 0 0 0 0 0 0 0 0 0 0 0 114630.463 46783.5849 0 0 0 0 0 0 101709.1909 0 0 0 76138.54319 0 0 0 0 0 0 0 130289.3888 0 64576.35904 0 0 0 0 0 0 0 0 299437.477 0 0 182360.6073 0 0 0 0 0 0 0 0 0 0 0 73449.50269 111318.3393 0 50043.57917 76710.8901 0 91560.73003 0 0 0 62743.69503 0 0 68599.35454 0 0 0 0 200743.3123 0 0 0 0 0 0 60557.60951 105546.9855 0 0 0 118503.8308 0 195664.7322 174572.3059 492721.2046 0 0 0 0 0 481.1603_171 C18924 Benquinox 2M-H Unique NA 481.1603 171 4 481.1811_183.6 0 0 0 0 0 0 85244.84966 208737.7451 344466.8212 206459.1236 223060.914 176395.3802 267695.8722 134252.2213 123735.3539 191045.6863 74588.79305 76809.30093 237302.1567 263291.1421 216950.7612 49150.04465 176538.8216 133620.3418 0 0 125943.1051 383489.703 58363.18219 82000.9748 202839.3527 228458.3952 126644.154 217626.8637 192524.8909 53669.58471 118399.3881 230954.7302 123379.585 90938.28517 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90783.51853 158069.1497 0 0 0 0 0 0 0 0 0 96929.43439 0 250384.7957 47124.9593 0 263481.9723 68049.14948 0 0 0 114637.895 0 230977.6354 0 0 165353.5442 0 0 0 0 203561.5744 0 134477.7163 130226.7296 45761.56647 0 0 0 0 0 0 0 0 0 0 0 0 0 111338.8967 189444.0712 106974.4534 101754.5521 0 0 0 92203.63035 0 0 0 61142.50982 358122.2335 0 0 0 0 0 0 135465.1808 71121.16053 85836.56074 0 171924.9519 196251.5621 0 0 0 165891.6886 0 0 0 0 120506.0893 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110606.1439 0 0 0 0 0 0 0 216400.1643 0 0 0 0 177130.9929 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112155.6968 0 0 0 0 0 0 481.1811_183.6 C12666 Prednisolone sodium succinate M-H Unique NA 481.1811 183.6 3 481.232_172.2 2125558.608 11294603.82 7214436.497 10644657.77 626045.9026 604683.5309 0 0 382034.054 0 0 618766.221 330904.1745 0 348926.6733 351426.6935 334093.2014 0 320085.5033 0 453334.6224 379001.0449 0 539771.5038 582463.2049 576500.3365 0 455572.7452 0 673303.7823 305874.5223 332694.7877 337322.454 381432.9689 307164.4706 458784.7582 0 0 0 378331.4326 313028.499 0 0 373153.3941 473087.827 486389.8535 6749539.638 10589454.19 12719987.09 8881061.452 11142163.68 11385127.43 341675.0774 442635.075 0 0 228784.6489 156748.0738 130073.8197 0 0 270784.8073 1016675.588 290194.0365 169071.3667 86731.95565 0 176734.9198 0 0 0 141792.538 275840.1562 350025.1085 0 0 306194.5711 197877.6862 0 271256.3102 0 0 0 0 0 0 0 376631.8825 176138.5871 0 151005.5602 0 376012.0262 405380.8524 6086717.967 10341287.35 8227899.115 8548756.297 9834192.166 9982900.306 309798.7679 283633.1942 0 90997.96618 0 0 0 0 0 219432.8015 0 0 0 0 0 0 0 139895.902 0 0 202895.8333 199850.8719 79128.92843 0 0 42575.06596 0 315563.1418 0 0 0 29617.68186 0 0 5374.67345 0 0 0 0 0 244490.0972 160709.4359 9428348.6 8819414.041 8479643.397 7784632.822 8977626.064 8885753.619 0 0 0 0 1091398.044 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8781467.508 8519255.011 8186662.054 992671.0744 481.232_172.2 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 2M-H;2M-H;2M-H;2M-H Multiple InChIKey=FNKQXYHWGSIFBK-UHFFFAOYSA-N;NA;NA;NA 481.232 172.2 4;4;4;4 481.2622_190.1 0 0 0 0 341887.7075 487134.9269 0 0 0 293999.6613 336802.702 426127.9432 405538.775 320807.3819 329651.7831 375275.3121 246790.2765 0 284372.7381 0 0 432618.8323 0 468247.1692 375703.8361 359892.8486 575278.0604 350216.3736 0 490901.8545 448498.5977 349821.1484 380413.6353 366620.0006 431939.7744 552096.3421 0 343017.8849 489870.7807 436798.4273 448678.9662 314871.2748 487047.5175 457560.6303 549077.6466 552048.7724 0 0 0 278003.7455 215759.0922 0 475070.5454 317113.2833 305386.2823 0 489513.01 349597.8293 391702.8243 483888.3224 388067.6581 440521.684 375437.8491 405168.7427 358195.0959 216545.2216 191475.1404 362827.7505 327633.3725 422335.294 320310.9484 331540.613 509076.6661 440672.68 429758.0302 213672.2506 428928.7843 425336.9107 345068.6544 464997.8125 404485.3892 388647.8839 417983.513 433445.9922 583460.3036 391625.7425 528746.2659 559249.5619 493050.3279 523463.8711 576081.5639 446021.5975 477631.8452 476794.504 0 259750.1289 185506.4003 181695.4331 212515.7716 0 463165.3306 376118.9603 598244.6704 434252.7333 496936.2244 423304.8515 368223.5855 490070.6548 322202.7295 433581.1212 412675.5315 417200.1397 418521.8844 285809.8259 417726.8409 506870.0325 282735.8393 454850.3496 381513.6389 325703.8856 500529.6515 452128.5055 444203.7856 576420.3032 381416.5274 424601.7888 478457.8165 502410.4678 453069.9725 548391.0876 425552.6342 450990.3953 413921.9467 342048.8663 509275.7349 349482.8859 496193.8208 577540.2618 274603.5851 434931.9086 498843.0581 602912.0718 398849.3986 254351.6071 33010.95705 0 117789.5696 135887.5844 343761.5317 497806.9865 391620.2649 428310.786 433756.1702 322055.1753 417865.7521 368798.7859 476330.2605 493343.0361 481349.413 425472.4924 458614.1241 378533.5386 412326.943 400311.9297 424523.144 354486.2112 450649.884 548228.4571 529633.4342 459460.6106 437578.414 446578.9789 510399.2212 485248.41 446451.5812 438535.6264 477463.3131 706000.8435 474425.2725 528113.4702 519218.5983 547017.7076 499253.0284 516818.4896 533336.459 455622.0096 511062.3181 119335.0131 139728.8592 263318.2561 0 481.2622_190.1 C18542;C18811 Prometryn;Terbutryn 2M-H;2M-H Multiple NA;NA 481.2622 190.1 4;4 481.2745_222.5 288983.4636 105365.3326 245903.6182 177095.7426 0 0 135412.4313 242203.9412 81275.29218 119562.5858 0 216235.2601 125314.5218 115359.876 163732.2015 208000.2392 141099.0592 163815.9062 112567.0378 118878.6912 143973.5324 125552.9881 195949.2976 165337.5373 0 0 152781.7233 95768.15628 98868.90806 2600372.575 110845.5733 245345.3955 213658.3523 117704.5263 160349.5214 2735682.998 101505.8348 144501.1707 119836.8106 93136.97846 57887.5431 0 0 0 0 0 133948.9795 124233.4899 279578.762 514749.2476 570617.4466 890911.7715 0 0 0 168880.4066 202747.2358 100915.3296 120142.9988 39604.36596 0 0 0 195044.5418 95571.66525 302270.4929 383966.772 93472.28945 75405.03475 249195.9253 217152.7627 242736.1371 0 0 146931.6319 260658.34 143976.8933 193739.0755 0 0 0 236286.3143 122275.5925 67232.30649 235723.2697 0 526149.6555 0 0 0 0 0 0 0 0 648366.8771 471889.2063 0 425574.7817 0 0 0 0 582928.0644 406449.222 0 0 251969.1763 0 0 0 0 0 0 0 0 0 0 169656.8647 0 0 0 310058.2375 0 125974.6312 0 0 434981.3869 0 0 0 0 205067.1111 0 0 0 150532.0576 0 111386.0387 0 0 0 0 1122286.009 0 0 0 0 0 0 0 0 642435.6572 0 0 0 865471.484 1626628.192 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 547716.2942 171354.9798 0 0 481.2745_222.5 - - - - - 481.2745 222.5 4 481.2773_63.9 2037400.663 3622988.254 2119756.302 2053021.711 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 1833353.353 2106273.191 3838845.656 2901354.852 2632135.33 2556576.429 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 2415045.351 2501425.092 2670536.282 3326701.08 2125670.111 1877045.998 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1885232.584 1820296.765 3077440.313 3108699.833 1457092.048 1331293.261 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 1623775.294 1763335.026 3197503.871 3083698.883 481.2773_63.9 C09093 Fusicoccin H M-H Unique NA 481.2773 63.9 2 481.2985_210.8 2020243.312 2322083.481 1575299.182 2032426.377 1119539.883 755418.1657 600141.0112 366881.4653 561218.2437 430210.5165 366679.6941 603510.5567 434515.9725 499058.6624 526968.0019 627156.2668 556887.0226 526254.6085 555063.0512 542972.5064 594122.0059 675974.188 492188.0688 371008.9076 830401.0928 673613.1639 592540.9629 632682.3883 754801.81 852683.9271 531917.2518 634492.9752 639746.0531 576848.9863 645322.3664 855229.3226 686436.8442 662561.5901 639435.1983 753090.2682 803045.202 681435.0601 380792.6355 660607.4545 783548.0147 661657.8024 2208283.859 2696058.525 2374691.221 1821874.498 1882873.496 2313812.592 1393121.927 1547892.248 758540.1117 594336.2075 584773.4469 674970.1375 591478.2535 807566.8665 546398.336 799947.6022 571156.5662 665664.6366 454498.9879 419260.9851 314385.1686 415137.1677 581762.9617 405728.398 470134.9006 612171.0515 516882.0796 554023.074 476025.2342 452266.85 709657.8602 588006.1606 565730.7596 530350.078 577394.6564 355696.3236 470526.0812 651034.4084 625325.9596 681659.983 754997.5917 599820.3992 486182.0639 648692.0684 719861.398 591108.9673 740033.1084 698128.2492 2000933.413 2852528.517 2026055.821 1986435.733 2177188.982 2296863.055 1415450.588 1547387.147 1138026.334 980676.5635 821217.0254 509316.067 427056.9968 547159.579 694310.9704 781522.4911 693040.661 827150.5996 513573.8475 466139.2069 411967.8286 724290.2721 520178.2856 464128.5666 378569.4238 527607.7418 636505.4536 680871.8385 677747.775 578692.5218 427814.8896 559245.6656 681436.9408 518277.6998 739564.0352 443405.547 533018.7524 660341.9996 593833.2049 779688.6404 667793.7009 579913.2677 397346.587 726476.7263 776953.2799 556413.1293 745890.6053 700740.9605 2877424.888 1935752.925 1630580.119 1632649.599 1618320.394 1543766.327 885902.358 859482.4045 963745.749 716903.6763 292481.0241 645401.2502 434224.5606 384842.8864 725314.7393 481012.0786 693950.2085 595191.2617 441888.7377 487137.0931 418463.8928 503048.9261 492270.9363 474712.3781 482120.9909 387828.7794 605126.3571 381118.0853 574857.259 930009.6148 660244.8852 769490.2199 779915.2614 467361.2603 833877.0104 826174.3198 1006250.296 682898.4981 846347.3914 667690.9111 751628.7808 570331.6532 676724.7916 802690.4669 732194.8925 2128711.125 1942777.803 2585874.614 2786517.874 481.2985_210.8 C09421 Emetine M_[+1] Unique NA 481.2985 210.8 2 481.3099_226.6 60291372.23 79148565.22 68127618.18 68079233.85 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8092185.738 0 0 0 0 0 9061640.663 0 0 0 0 0 8789759.832 0 0 0 0 0 0 0 0 0 0 89930988.12 84338064.87 77730327.26 56168181.22 71855099.63 73467836.96 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344699.2619 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86275089.25 90140359.76 60739518.36 51013580.28 61982272.62 59048408.57 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 76021221.38 76021214.27 60691591.22 71522351.83 68394638.1 67083209.06 0 0 0 0 5017830.013 0 0 0 2886664.148 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 84134827.75 83246374.73 81741750.03 51778459.66 481.3099_226.6 C14158;C14505;C14578;C15792 Stylisterol B;Di-n-decyl phthalate;Didecyl phthalate;Didecyl 12-Benzenedicarboxylate;Diisodecyl phthalate;3-Dehydroteasterone M+Cl;M+Cl;M+Cl;M+Cl Multiple NA;NA;NA;NA 481.3099 226.6 2;2;2;2 481.32_20.2 0 0 0 0 0 0 132138.1046 147597.5387 0 0 0 0 0 0 101703.0557 38553.63715 123565.4013 100465.9919 0 0 0 0 0 101625.5061 0 0 0 0 0 101867.7489 0 0 95928.40325 323018.3644 105486.2006 131808.7184 0 91779.09598 393012.1413 0 0 0 0 77856.9309 0 0 0 0 0 0 0 0 0 0 164743.4049 115437.1315 119862.339 187357.8499 110062.3286 0 0 191005.9048 158573.0452 0 288279.4293 153874.8677 137523.8861 251204.5327 0 0 179731.547 169884.3661 84946.76677 0 97642.88859 160865.0654 135658.7198 330223.0903 148262.2019 153645.6656 158324.8203 156620.6522 0 0 152922.7977 0 151272.9143 124132.7346 139333.0664 117681.8267 167786.5954 0 234343.0275 0 0 0 0 0 0 0 172284.9783 0 0 65843.13 0 220658.5352 0 294969.9786 236037.2741 0 67066.49427 48886.34891 82205.32187 0 79716.77674 76466.37601 156674.8747 348106.9643 149459.8336 157444.361 251580.8374 163412.8403 211585.8607 179349.5407 0 204088.7865 55828.20859 0 0 0 205600.5937 186618.3023 0 595051.3442 273182.0074 161447.4604 225382.2841 112286.1033 83162.52505 290730.6307 73142.10948 0 0 0 0 0 0 0 73312.89205 122454.9928 193714.7495 156574.4071 90972.23181 0 117243.1518 0 233054.352 0 0 128209.5536 290681.3073 0 165419.1019 174225.7032 205387.1728 0 142017.0392 121222.187 115197.9357 0 168565.6934 210445.2734 100930.1398 149778.1155 138162.4533 0 172130.1003 109986.55 0 0 0 705863.8314 151834.5625 0 0 124273.9239 148968.5887 0 0 0 0 481.32_20.2 C09993;C10003 Adouetine X;Frangulanine M-H2O-H;M-H2O-H Multiple InChIKey=OMVRKRVDDRUXPW-PFONDFGANA-N;InChIKey=ULQXKOIGVXLOOC-PFONDFGANA-N 481.32 20.2 4;4 481.3507_191.6 771073.0083 0 962887.1865 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 0 0 0 0 0 0 883659.4125 723038.9285 359146.8616 1166321.967 595587.3228 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 778488.3179 699884.4825 521660.7041 500918.9167 791830.0593 823297.7095 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 926079.7438 779079.5376 564785.2264 526421.1125 667092.2701 738792.7592 0 0 0 0 356998.8327 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 752174.6112 972695.8874 0 1496804.311 481.3507_191.6 C19892 4-Apo-betapsi-caroten-4-al;beta-Apo-4-carotenal M-H Unique NA 481.3507 191.6 3 481.6372_30.6 1702070.669 380394.4388 1772511.396 1206246.039 2770873.006 2397035.548 2156946.814 1074939.361 333802.1823 1524132.04 1833415.353 956534.6008 1296048.512 1473954.204 988504.57 1498495.003 1320725.285 2937604.327 877600.7686 1891661.691 1410699.204 1042803.013 1322423.695 1490334.021 3153895.264 2576138.615 1423316.084 1300655.164 1969696.912 2681649.057 1224369.45 1819478.426 1465707.077 231845.2259 749573.9382 1282771.398 1250451.57 561679.6369 1032617.621 858553.8322 1398507.982 830032.2009 1118008.958 890637.817 1023115.056 0 5521790.301 2798505.316 0 1480926.457 3031842.646 11388237 1119481.947 1389473.923 1310131.3 1778375.272 1505592.902 1414545.741 840107.5032 951040.8127 1252226.687 2194437.301 1217063.953 1700678.223 2585990.502 1012410.885 1644504.313 1947438.058 1452075.374 1074964.645 1362156.103 1502454.603 1719046.848 1399185.697 1199264.519 753814.1705 2611730.708 1013923.401 823470.2967 1108864.047 1004196.605 1468181.304 1152142.817 1473903.973 1915825.672 645438.5236 1165879.463 1677088.638 1829761.018 1380299.865 2113149.842 1083105.719 885240.4952 1103350.026 4505842.725 1077081.166 0 0 4235101.302 3136219.093 1629346.197 642367.2578 993947.6785 1363631.601 354379.2597 1432252.622 862453.3352 1644020.01 1099503.997 676596.3931 579458.1855 2249902.024 1222815.503 1618983.585 1899161.576 2870333.574 1433080.338 1971689.985 1215635.73 1138037.183 1146171.331 1448721.463 1499628.156 1071797.843 2818376.831 1379383.384 2212827.128 2037145.873 668391.084 1597985.975 2453124.299 716653.242 1936641.987 1893819.391 834241.9033 2298976.916 2089909.562 2251379.041 1645246.431 1271380.351 1441415.03 948367.8485 2747651.622 983282.0364 0 4697316.447 2268093.156 1507393.245 2816206.396 1339406.672 922818.6321 1013143.989 2094049.358 3033318.231 1575782.235 1213962.706 964261.0976 1004714.876 1858294 1268593.226 615205.5388 1336787.359 2195189.617 917013.3812 1115503.932 1706992.026 2364375.909 1990658.775 876462.0482 1958252.737 1567254.304 753883.5561 2911590.434 532808.3803 1200386.203 1375671.673 2116732.549 1591069.48 2302547.08 1997873.259 1353196.734 2666817.603 1772837.269 1159935.71 1595308.299 1207404.82 754885.3852 6503079.547 1891815.09 291333.1939 989930.0621 481.6372_30.6 - - - - - 481.6372 30.6 4 481.6556_20.5 0 0 0 0 2695063.228 2601037.047 312169.5178 550558.5283 731535.5209 861343.9319 874630.2701 914439.5185 812128.8403 502256.1049 460368.203 593011.3746 394549.941 275396.6586 435236.8289 153992.5694 471621.3823 1059122.52 314765.9124 578365.1116 2428388.552 2236229.079 324493.2079 471345.4246 285102.3815 999462.4717 881175.2949 570456.7448 859891.7365 254191.4876 389093.1551 769167.2238 412953.4578 279433.7147 399135.9224 667514.1879 257031.5879 600328.3119 426790.6435 710448.2514 2242928.529 2773550.554 0 0 0 0 0 0 0 607326.96 395246.0213 0 193585.523 415470.9246 530616.4387 592215.6711 0 0 1762507.634 388154.6778 350443.9499 0 0 415405.2846 706709.6064 831045.0893 336381.4174 697893.0809 0 182534.642 1056698.3 528576.0364 1230213.337 0 205096.9964 1507136.939 1465232.669 470065.5918 434928.1738 1269365.919 346771.0775 663511.079 870080.484 1263550.291 430599.6433 1304061.658 371485.4591 765641.7045 2076964.699 1831997.015 0 0 0 0 0 0 0 0 829950.644 0 688089.5267 223033.7925 490339.3162 1490902.824 348319.1909 2272808.803 1098871.67 0 1259473.309 423799.6732 208070.3357 0 127798.9253 730395.1437 211683.9062 920046.9087 0 0 246991.6728 325358.7248 1615440.535 799817.8672 0 1329255.919 1600545.118 1049304.02 933885.5953 367940.986 1180222.491 260872.2299 1031099.839 0 297270.1239 274135.1976 293192.2399 360911.2343 1688653.533 1189827.276 0 0 0 0 0 0 0 0 197344.5329 0 0 0 455702.521 343965.6641 287381.4281 267484.6422 236122.2945 1026939.058 1520294.11 1411991.143 1707046.062 611023.953 287788.2036 1213564.598 1582269.138 0 0 877438.444 521039.88 228268.0506 0 909407.1175 873438.861 1758463.211 937125.1899 0 720740.9279 555055.0722 1222678.898 553779.2147 368040.8156 354907.0678 1531362.829 2114156.577 990901.7267 0 0 0 0 481.6556_20.5 - - - - - 481.6556 20.5 4 481.7955_25.1 759670.8777 0 1222371.267 968434.0521 2276473.55 1859526.713 1624025.8 2163286.856 2093449.714 1736425.326 1660590.631 1351132.456 1343283.599 2224124.917 2132393.929 2778939.564 2141827.024 1188131.36 1799274.215 1389210.565 2746958.299 1855973.728 588988.5628 2074673.462 1260192.212 2193526.009 1048803.905 2213659.316 1827569.101 2125095.154 2631065.472 1574165.467 1830281.009 1304504.135 1438413.275 1215919.07 1354969.009 1477675.987 1090851.136 1589534.781 1380913.116 2368480.68 1489600.133 1439571.199 1904102.401 1825958.459 0 728649.9189 0 0 3816551.004 0 1519631.461 1660102.753 2220773.202 705550.302 2290918.897 1396655.302 1824324.189 1415031.05 1080024.007 1971920.146 1795802.095 1499407.178 1462707.46 1748980.977 2897151.147 1035533.683 1314893.428 2830790.962 1675062.244 1122776.156 1428950.433 2454443.778 2188452.748 1877296.005 1025068.351 843339.3094 1910319.439 2329124.73 1595265.691 1760780.837 3054616.415 1649027.793 1819976.673 2038808.7 1287469.646 1401929.92 2067512.964 1190111.82 1630002.734 1501927.701 1941673.862 1327143.423 787701.0823 631326.7559 0 0 1794968.142 1515295.454 1988338.837 1440063.846 1598134.353 1625271.462 1189726.019 2171356.491 2297713.864 1790903.876 2069264.144 1493349.43 1159417.766 1166855.713 1455568.346 857477.9772 2099317.364 2062501.205 2305380.764 2098796.799 1964625.874 1658033.515 1579017.398 1941009.097 1650250.445 1481575.588 2680421.131 1898539.882 1449813.345 1423128.386 1185185.894 2029057.032 2247927.274 1058505.751 1122873.913 1772376.916 2410001.084 1157669.454 1560748.519 1781587.899 1819550.182 1672628.636 2029648.044 997363.2618 2131128.718 671898.9893 0 0 986242.1617 960978.7694 1371214.241 1188507.842 1670606.806 1372833.884 1475446.645 1633460.328 1581857.583 1683417.576 1094820.228 1781485.45 1768868.962 1226473.648 2627667.658 1348509.2 1375242.438 1398574.805 841051.4145 2731013.06 1542297.608 1520909.193 1153212.167 1375267.911 1131669.012 1472777.655 2561590.018 1957853.949 2113160.242 1368144.522 2398255.465 1475066.827 1535501.57 1868297.945 2166752.183 2571367.188 2049523.092 1507023.604 1449140.369 1967268.03 2347884.181 1296254.036 2326055.877 0 1813121.72 481.7955_25.1 - - - - - 481.7955 25.1 4 481.8368_138 0 0 0 0 0 0 0 0 0 0 86112.71521 52317.07774 0 0 0 0 80147.60794 83032.30526 0 0 0 0 0 77592.65969 0 0 0 73024.25098 0 0 0 0 0 0 117933.2577 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 81962.26235 0 0 0 0 0 87094.54929 0 0 0 0 72660.07032 0 73777.3326 0 0 0 0 0 0 0 0 0 0 0 0 0 107903.2648 0 0 0 0 0 0 0 0 0 0 113984.0113 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169926.769 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 481.8368_138 - - - - - 481.8368 138 4 481.9854_30 39288.80204 0 0 0 0 0 53940.63924 64550.76781 59866.3509 56938.86608 40263.01251 0 40683.7879 48793.08996 51765.43199 46125.1887 43056.95519 49759.06435 49128.41603 83523.16373 58146.03993 73852.24229 1274645.036 46762.30823 37440.5377 0 59122.30942 136039.6381 196396.5653 58550.49023 51668.65806 73355.72439 134822.7574 45846.04446 52049.87085 40105.05628 1601650.163 80500.81694 1101633.11 51385.98407 133236.4298 792075.6743 42231.58243 46300.49952 399122.3515 44586.51269 0 0 0 496858.976 0 0 1031470.739 0 20348.04586 33910.84487 822562.4144 0 25399.07642 0 0 0 0 53572.26875 10830.97353 1493604.823 24041.81262 0 0 30386.75765 0 0 0 0 118056.0221 0 294753.0231 0 949991.9305 0 808937.9922 1374566.936 808262.7263 0 0 0 0 476330.8573 0 0 49056.68678 0 595846.5398 0 140384.3321 54400.8159 90247.90837 103445.1453 73517.79427 89448.31594 1412551.394 190602.2056 17947.97086 34466.11513 647408.8448 94190.00237 55514.76353 98104.70306 216725.1439 0 27497.79482 27503.70932 39510.83252 29816.62526 28014.09555 31971.58936 52417.30705 27685.66706 57341.29913 546842.7517 62987.55557 29956.13779 254314.8987 48614.63388 15684.80627 23914.30592 183512.8121 56515.70504 627011.1389 28762.10537 28588.1496 394916.043 945709.0722 207396.2438 235652.5756 28056.54076 705380.1277 101785.6072 590514.3482 52097.22843 43757.78873 36054.67924 280539.7751 233155.6145 171764.1872 178323.85 159192.0335 231198.1165 44271.90793 51381.46389 79612.22675 42131.63681 312630.054 673211.7773 81777.64466 56232.69854 51071.66943 50234.84018 44948.77566 230104.5804 102786.3895 56418.50536 60743.75301 41936.05067 78569.33355 54674.64542 54529.35287 66866.64678 49082.6283 867644.4769 57252.71515 206152.2642 177268.3834 56428.63393 54679.88434 55437.43135 1453229.012 47727.4958 51905.87922 1001670.923 411553.6787 64307.96104 98064.03218 50656.04889 59874.79176 40762.18461 40643.78515 248894.4704 55540.46333 99504.38435 0 481.9854_30 - - - - - 481.9854 30 4 482.1577_19.7 0 0 0 0 1001898.029 934652.4186 40919.97672 66818.38043 221742.3299 242705.9001 276742.3181 301960.7715 300935.9574 132083.6207 86205.92463 203455.7836 135459.1315 0 132136.7864 33590.65107 102583.1919 361868.0937 45886.58738 143623.8304 866562.2683 836274.9468 102306.16 141715.9773 110833.6484 352764.1346 123842.7381 160156.317 242459.8307 41227.35985 87734.69228 242108.6521 116727.7047 79425.57017 47290.28331 221051.5836 44791.49679 224333.7999 136315.4859 149912.2497 889491.5424 901872.0142 0 0 0 0 0 0 0 241976.7077 111632.0149 0 15639.34071 181474.9086 138092.3304 101242.6508 0 165082.7854 612523.034 63942.78137 20583.19299 0 0 240684.8141 345172.7614 110656.8325 0 227075.495 0 0 265508.3877 150214.5134 211521.9875 0 23170.41163 401599.5196 243222.6216 32297.04842 165682.2378 512696.8841 23534.13202 229675.7527 175582.9814 87896.8574 115339.2179 338660.7938 20803.48402 241624.997 702044.2303 716735.7891 0 0 0 0 0 0 0 0 298279.4281 0 157098.2564 0 131661.4061 49773.4748 153697.5449 1011449.83 490762.6172 0 582972.533 131957.8035 0 0 0 180292.4785 67543.56764 57310.55845 0 0 0 230559.9117 696791.3937 253082.7487 0 134710.7069 565472.1731 462449.3644 354744.2622 0 300021.8857 0 502458.5274 740723.8931 0 0 100222.5076 106270.0257 545713.4668 512960.9888 0 0 0 0 0 0 0 0 61479.34974 0 0 0 179502.829 73381.71431 80125.37252 59819.8954 56058.40643 380821.5739 617196.6982 640030.5298 714458.5204 158614.3403 68710.52625 499934.5043 0 0 0 376913.7407 155767.2808 0 0 395380.3071 395804.8531 723586.8497 377382.6334 0 182739.2528 225515.214 281591.3485 169340.3342 77456.29114 90311.81459 749581.7156 503099.0864 426583.2521 0 0 0 0 482.1577_19.7 - - - - - 482.1577 19.7 4 482.2367_172.6 634664.4228 2837856.026 2401678.604 2477181.597 48432.92792 22686.68475 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7502.194752 23979.39065 15801.13606 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 42468.03182 39288.92336 2528541.097 2400488.648 2990588.78 2335197.939 2981400.604 3134432.981 127926.9197 124686.216 0 0 0 0 0 0 0 0 287098.9262 0 0 0 0 0 0 0 0 0 114775.0082 129567.3171 0 0 101395.5792 0 0 0 0 0 0 0 0 0 0 103355.2026 0 0 0 0 126723.5161 118211.4905 2700601.647 2656871.524 2151385.225 2336673.197 2699760.464 2645818.404 22984.32171 43586.28981 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160141.5046 0 0 0 0 0 0 0 0 0 0 48565.85409 2351870.219 2507032.499 2158242.667 2646011.031 2824480.182 2900745.678 72977.59678 83465.75956 0 0 456212.3417 0 0 0 0 30497.67127 0 0 0 110964.0456 0 199818.4421 0 0 0 88798.21763 88750.44645 0 0 0 7906.082663 0 0 120978.0794 0 0 0 0 0 0 0 0 0 66019.12714 85858.49859 2838780.485 2783857.56 2649784.556 658507.3692 482.2367_172.6 C00494 Sisomicin;Antibiotic 6640;Dehydrogentamicin Cla;Rickamicin M+Cl Unique NA 482.2367 172.6 4 482.2585_224.2 0 0 0 0 0 198701.4771 436606.7958 613053.18 263616.6921 217169.9344 208518.7066 176096.508 260181.8484 258749.8022 345357.3966 388746.3663 182619.7634 257437.9546 287733.3293 206041.6228 358344.5739 265217.1692 206955.7437 493614.5589 322440.0646 448951.6385 390849.4568 359318.0284 334719.4489 641322.7893 313306.8945 343967.0754 325724.8516 237385.8632 489561.1142 724207.2934 426829.7601 389405.1612 445526.3648 458410.9522 263184.1307 0 441149.0732 240167.0798 0 0 0 0 0 0 0 0 0 0 437171.7872 724815.9821 366498.269 188322.4206 242624.2444 394704.7715 210873.7835 388280.742 393680.3914 409866.2746 506049.6159 317267.538 719689.7265 242862.7987 217712.5007 163343.4171 564330.8928 262719.9016 306885.3463 305932.5809 340132.4571 490880.3706 452876.207 182415.178 359763.5867 265712.7174 318288.0471 365455.5013 331222.7211 345566.946 298830.6314 327930.3818 502662.4355 255835.2156 341762.1747 198835.2606 441807.8693 312782.9112 279586.6082 462881.9377 75191.32242 0 0 0 0 0 337889.1615 110926.0837 570436.3702 820160.9686 537828.0233 387139.4103 333745.0157 681586.4692 589250.126 390735.3437 213261.3105 465791.8653 136206.1999 328825.7381 321497.2953 302916.1851 282150.7086 403528.5195 392633.8337 372879.1038 383898.9135 463528.6073 449497.3412 460337.736 311302.455 311476.7801 344222.3391 343159.8464 152462.5505 260419.4454 157356.3793 369139.8081 533503.8264 710730.5808 239338.4022 477151.4182 318780.1981 423328.6333 333067.226 624841.2992 346448.6961 391727.0036 109945.4517 0 161605.0777 0 0 0 403545.2193 489736.1241 319663.5536 723876.8519 530545.1105 561969.7849 614172.0298 456329.0718 766047.3137 626377.7529 509736.2828 417250.6194 391297.5222 350818.5228 302905.2157 419544.4531 500516.9643 349647.7164 516273.7314 576678.5419 531836.4804 152415.5199 198394.4513 227338.6416 285212.0635 136133.4081 453042.5979 158605.3435 151456.8161 426408.9863 347013.4022 201150.2222 224916.8765 239728.7823 104465.5972 153889.0748 397452.2931 292069.0056 149466.624 438838.0869 0 0 0 482.2585_224.2 C12539 Benzethonium chloride M+Cl Unique NA 482.2585 224.2 4 482.2807_64.2 489247.73 887067.2139 558778.1434 526600.1044 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 513367.8111 347759.8047 955567.711 757703.7735 633581.7528 348480.4093 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 640753.195 571600.8714 701464.1842 795890.427 477912.7748 439081.407 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 0 0 0 410329.8872 365476.5191 735668.957 793016.2545 489609.9599 222328.1268 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 403405.5023 499562.9329 778044.0869 725734.9129 482.2807_64.2 C09093 Fusicoccin H M_[-0] Unique NA 482.2807 64.2 2 482.2993_173.5 358513.4437 428068.3381 228886.8236 303185.4636 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337018.2484 303423.5939 489485.9327 302696.0491 384979.9608 407447.0896 438956.4623 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92516.43468 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140368.7293 0 0 0 0 0 0 384679.9309 450797.0504 344993.294 354039.2852 401822.1968 402060.2037 0 109604.5806 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 0 0 0 0 0 0 0 0 0 0 0 0 0 354638.7399 371014.22 343944.9686 467927.5473 327202.1361 306993.05 0 0 0 0 21950.78885 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396501.3972 398060.6101 444424.6657 469991.0241 482.2993_173.5 C02592 Taurolithocholate;Taurolithocholic acid M-H Unique InChIKey=QBYUNVOYXHFVKC-LVMSMGIASA-N 482.2993 173.5 3 482.3127_229.4 7217402.949 10270680.85 8925615.441 9028869.708 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 1166496.969 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11217919.66 10733023.46 9413494.745 6949046.859 9467065.559 9912885.644 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 0 0 0 0 0 0 0 0 0 0 0 0 11646290.1 10504189.62 5432302.481 6412473.386 7656235.445 7619402.085 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 0 0 0 0 0 0 0 0 0 0 0 0 0 10195788.22 9060508.498 6630606.057 8764006.443 8580586.561 7818212.453 0 0 0 0 1119427.047 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 8918137.784 10081768.78 10626237.77 5846849.814 482.3127_229.4 C01747;C03108 Psychosine;Galactosylsphingosine;O-Galactosylsphingosine;D-Glucosylsphingosine M+Na-2H;M+Na-2H Multiple InChIKey=HHJTWTPUPVQKNA-DWSXXLTBSA-N;InChIKey=HHJTWTPUPVQKNA-KEVGHMQTSA-N 482.3127 229.4 4;4 482.6333_30.6 0 0 3009290.278 1056239.881 0 0 816825.5493 0 0 0 0 0 1170925.973 548999.9138 0 670111.6859 430156.0811 715250.1506 0 684680.8465 557830.5141 0 655496.1262 575665.4896 346996.9761 0 594578.8741 858117.9152 0 0 696321.546 2350168.861 420048.9152 1059574.408 0 0 291008.0738 0 499065.3515 0 0 0 1051370.343 0 0 414237.5054 0 0 0 0 0 0 691406.2325 498965.4952 0 1202204.606 981683.9461 0 1610764.303 0 0 315129.3478 760326.5393 1891283.453 0 0 299069.2074 0 0 603176.6073 0 1442974.365 285586.642 314152.4176 0 1273206.186 0 0 1456909.696 1193053.214 982429.8494 1223030.982 312423.1989 564983.1642 747108.6679 1452025.336 0 0 0 488862.7135 397629.4487 201401.438 0 0 0 1669494.177 1232434.588 1018262.935 3644082.467 0 0 794295.7632 880073.1334 0 493133.3484 874936.1642 1014813.014 0 665677.2747 0 0 640568.381 0 0 755458.3759 954136.0409 0 678279.9965 784587.8646 761799.0004 504366.864 772791.785 880319.7862 0 432788.6358 0 0 0 0 0 927509.5116 668804.8476 0 504997.3992 0 948636.1728 432004.9082 586349.3086 0 1049560.161 471940.0034 902332.3893 1105493.188 1676841.336 1981620.123 2155300.055 0 2261202.5 417336.8244 522249.6413 0 710453.2595 613494.5143 573498.2228 751435.9227 709593.0848 0 0 703466.4265 663512.8791 0 0 0 0 0 0 546434.6762 757595.148 587327.7802 694570.3556 702239.8735 509806.2149 923890.1616 0 674204.6104 0 747273.2552 785488.3378 0 803030.5281 0 1253372.283 0 0 2304157.907 654894.0345 0 0 0 0 622730.9098 482.6333_30.6 - - - - - 482.6333 30.6 4 482.665_37.6 1778146.59 0 0 0 2593269.582 2733691.395 1500171.941 1518942.618 3033060.372 3794371.439 3841374.601 2489843.22 1588114.54 2062184.082 1590604.257 2123010.092 1280207.369 1535754.231 2702791.055 1387123.756 1647701.99 4815107.049 1111941.391 1443355.337 1475637.674 3686649.016 1442206.951 1370250.259 1460155.679 2763203.77 1537904.471 1455812.321 1645798.401 1810251.675 1994864.032 2799855.876 1752968.29 1593455.994 1312407.71 1879153.739 2220760.386 1945980.929 1979760.854 2330700.679 2410847.69 3098448.985 0 0 0 0 0 0 1156422.517 1236689.09 3347227.622 1385806.82 1500685.623 2476175.528 1633169.501 1152143.28 1640723.813 1828604.459 3504321.001 2573871.048 2010877.356 1452941.068 2781621.737 1984444.81 1983161.13 1910814.851 1735756.819 3059358.582 961353.5395 1219464.177 3045665.39 2565636.011 2003342.257 1145772.917 1535575.998 1914871.297 1485164.354 2327522.594 1632961.349 2532913.16 1901918.302 1803594.208 3103077.343 2045638.722 1788341.02 1733637.33 1176120.548 1588026.616 2745445.395 4848008.278 0 0 0 0 0 0 1044146.127 1046160.869 2782908.538 2374928.392 1891884.189 2365335.119 1726548.65 2329857.225 1865217.389 2079415.189 2292133.509 398042.6649 4075501.679 427729.7498 1387931.099 1604757.282 1417099.574 1450644.355 1669632.701 2597677.373 924900.7012 1019492.039 1494992.23 3034482.013 2251179.546 3805896.65 1698763 2818295.868 4524639.252 2602807.025 2290871.3 1200491.474 2065125.183 1211528.897 2976270.147 1912472.243 1704690.671 1657821.221 2822122.7 1876351.061 2385078.858 1705166.232 0 0 0 0 0 0 986978.4211 1192262.442 2994028.122 1232650.806 1907917.165 1570214.111 2040021.395 1555252.171 1743105.848 879107.1111 1274101.261 1961712.091 3297262.274 3410639.193 3765508.295 2085663.821 1926446.376 3443219.281 1182236.819 925010.8916 935798.0226 3114964.222 1712851.473 1423008.192 740102.2355 2383566.437 1723886.229 3320620.906 2702698.6 1216287.456 1866896.745 1393684.985 807858.0593 1217766.095 2759910.75 2951464.091 3290913.268 2293970.828 2534957.953 0 0 0 3095345.461 482.665_37.6 - - - - - 482.665 37.6 4 482.6806_23.7 0 0 0 0 389179.845 428007.4331 831340.9434 0 0 2243156.671 0 0 0 0 0 0 0 0 0 2321764.609 1011393.019 1475897.865 0 1400775.532 1053278.587 492983.4086 0 509351.2757 1495371.6 849186.818 1080881.853 1991021.783 0 2067710.732 1531596.957 0 0 3255676.669 717278.4153 1929076.749 7809882.882 1253014.518 2812573.885 1254769.536 755429.2754 1512242.344 0 0 0 0 0 0 0 0 1801986.244 0 0 1466936.185 694182.1873 0 0 0 244082.4865 0 2196717.364 0 524697.4737 0 0 0 0 2881795.517 469915.0348 0 0 0 0 846992.005 2862259.173 1751880.54 0 1828423.326 0 1263436.017 3735905.204 0 0 905121.3511 0 4577149.274 2548207.178 0 6059639.347 4842935.006 0 0 0 0 0 0 0 0 0 0 0 470566.3423 1219950.341 0 2506920.565 0 0 0 2474814.323 2470119.828 0 0 2471813.157 0 0 0 0 0 0 1291133.224 0 0 0 0 0 0 0 0 0 3750716.419 2312573.226 3106688.28 0 0 2223723.908 638222.4656 0 0 0 0 0 0 0 0 0 1961913.074 0 0 0 0 1431302.551 0 2224478.092 0 0 0 1562881.487 0 989844.6608 0 0 0 0 1508642.177 0 0 0 0 0 0 0 785236.6195 0 0 4412234.844 0 0 0 0 0 1022516.681 2122205.025 1230388.042 0 0 0 0 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264193.0728 233580.9139 425908.4413 140590.6468 143102.4784 406561.6579 0 213253.6095 349777.797 221966.131 0 0 0 0 0 0 0 0 93532.98953 397342.5648 720535.9317 650260.2674 324609.4499 429736.3674 0 0 392867.1834 0 89806.351 357898.6258 265165.1293 238845.1647 270869.2361 404511.4903 182020.1449 264166.558 0 0 216230.308 363581.9444 475655.8003 297781.6616 225465.0512 32975.02061 121044.5579 370123.1435 253851.5759 0 1323001.86 0 243456.7824 557508.9526 241411.0104 0 389705.907 377798.4078 0 408252.2351 0 49423.60646 0 0 0 0 0 0 388524.3712 403218.8537 469943.6397 723285.8479 352498.6228 379630.3424 0 0 426416.2844 1012608.09 250508.0182 246767.5476 0 311593.918 0 260412.4689 141240.6233 0 432611.5759 377943.5924 409738.5322 150482.8359 0 110354.0298 187648.0094 92125.10631 0 0 0 152534.3648 0 79236.35752 0 0 339774.8856 127126.0296 110666.8316 58288.97044 0 0 0 0 0 482.7237_76.7 - - - - - 482.7237 76.7 4 482.7827_27.7 0 1368271.415 922395.0293 681029.6861 763199.4118 0 0 0 0 574724.7602 0 0 0 0 0 0 0 0 0 195672.825 0 0 688260.6962 0 0 0 0 209698.1797 0 0 896449.5548 0 0 0 414772.6248 933741.0089 275983.3062 0 0 0 0 0 0 0 0 240566.0643 357332.0879 598729.3187 1190983.956 1474769.856 0 772509.104 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267099.8206 0 0 0 0 0 0 0 0 0 0 0 0 221449.8284 0 0 0 0 0 0 0 0 0 0 582626.587 563050.4019 1212498.852 1553010.631 549473.3072 528243.2009 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 409823.407 0 0 0 0 290459.9419 357008.3518 1361511.047 1343321.063 554724.4856 772703.0961 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286319.4386 0 0 316112.0113 392926.8104 1200864.325 0 482.7827_27.7 C17100;C18242 Thelepin;235-Trichlorodienelactone M+Na-2H;2M-H Multiple NA;NA 482.7827 27.7 4;4 482.7892_30.2 44522659.77 6110085.45 18885148.41 17959619.92 57620531.49 59911280.13 71542432.03 59997726.44 64259181.18 64354670.63 60188457.52 50582174.44 42979770.75 71128732.62 56921741.87 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20985269.99 58547644.95 55280840.23 63604273.18 64388591.14 54575793.83 70247240.63 69363187.55 80219843.29 79925542.2 54349204.36 50161438.81 55962479.93 66593866.05 54883349.22 57717929.56 59975263.81 68504901.88 65543511.04 60348429.7 69105154.49 59421186.77 57911044.46 67328252.41 63165950.85 37348151.91 52135134.79 66243516.31 63571792.5 58943696.17 38848836.97 68092361.69 54645030.41 54995874.9 62950222.09 69488512.55 68297731.37 67965952.93 64536915.77 68209677.68 70914922.72 58998563.38 61485139.65 20699523.07 13825474.89 8019050.068 9413466.975 21259703.3 17985413.89 61479939.57 55970583.42 70097300.07 64328871.31 56164839.12 66445033.91 68390021.61 69589431.26 69299884.35 56659146.14 51294584.81 61984028.38 77148964.54 71546035.64 63239930.58 64220521.97 61203662.48 61929801.74 57487421.28 53933907.25 54746878.16 63465642.17 46352268.17 60437491.67 50926030.09 58386490.77 60706126.73 68245456.19 63108879.67 47765551.31 69872017.4 58784818.71 60818484.43 64736537.86 67280732.81 65100329.6 69397737.62 63095254.97 61514642.96 16953557.3 16683418.94 7723983.559 52497688.96 482.7892_30.2 C17100 Thelepin M+Na-2H Unique NA 482.7892 30.2 4 482.8112_22.8 0 0 0 0 0 0 2086091.999 3332718.998 0 0 0 0 1752309.971 786204.4115 2669912.283 2066350.22 0 2889437.189 2114477.854 0 1839435.92 0 2868240.046 1647099.578 0 0 0 0 0 173936.6513 2302295.798 1679202.755 1123866.368 1456068.502 0 0 0 0 2352776.074 966572.2593 1062930.904 0 0 0 1014307.909 0 0 0 0 0 0 0 3799895.343 2695688.748 1144719.782 3619124.383 1394244.613 2001367.636 3058483.529 2257021.679 2185090.425 1603765.981 0 0 1855445.505 1616696.448 2552873.562 2056521.885 3279451.559 1006475.333 3031622.23 2256055.57 2252127.239 1431851.279 2466450.285 545994.2115 1848613.073 2576424.302 1039783.775 1352460.584 3316890.214 2264290.977 1449008.378 904508.8597 2173971.316 1273574.883 2492880.877 1344502.308 2023420.714 1599673.681 1482720.584 1786613.498 601825.8919 0 0 0 0 0 0 0 2668847 2489919.732 1232146.11 2292484.909 1601773.274 1595564.61 2509846.21 1939434.409 2114711.392 0 1846633.797 2732339.73 243948.4996 2829090.515 2337169.322 2740156.351 2038808.626 2463016.201 1079030.759 1173178.823 1972203.834 2007650.076 1592737.557 1604705.638 1777233.749 1077531.321 2002568.616 2097711.443 477831.0371 824311.4331 834847.4631 2886306.026 1552327.709 2623057.846 487771.522 921678.4752 2244808.331 1233148.166 0 1173516.926 871360.3773 934201.9895 0 9049153.539 1813884.354 1148054.197 0 0 3016068.58 3124407.563 1026785.304 3453868.906 2944972.907 2641840.709 1269761.105 1984777.709 1109815 1920465.392 1875101.201 1527876.946 886944.9838 871961.0032 838289.6497 840552.4534 860544.2487 1826185.765 2210684.312 2675066.873 2024887.193 1618804.277 1990514.95 759385.7055 2916814.732 1295476.443 908490.2144 1345779.632 1069509.503 1434908.265 848851.2483 1505079.64 776041.3494 2217611.335 1724445.703 1233056.264 0 1338965.781 1143673.562 1007328.226 3388271.082 1058616.54 1079851.116 482.8112_22.8 - 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207537.4323 325462.288 338421.8325 233026.6866 403887.3634 598372.4814 640986.2304 604281.1992 257097.1569 321694.7839 432925.9106 518668.881 429922.5571 469600.2001 401329.7644 623981.1342 457769.8638 328603.4302 0 344346.7447 588095.424 0 37621.6509 0 0 482.8148_178.8 - - - - - 482.8148 178.8 4 482.8336_26.6 0 4130931.586 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2499184.563 0 0 0 0 0 0 0 0 0 0 1812220.355 873184.4547 0 0 0 2549788.05 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4866175.585 3999866.127 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 597545.0786 0 0 0 0 0 0 3007927.908 0 0 0 0 4652873.222 4676874.3 901186.1152 0 0 0 0 0 0 0 0 0 0 0 0 1970707.331 0 0 0 0 0 0 0 0 0 0 0 0 1928512.619 1554187.456 0 0 0 1539910.374 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4302126.57 4526673.4 0 0 0 737318.3047 0 0 0 0 0 0 0 0 1228428.564 0 0 0 0 0 0 0 1195099.998 0 0 0 1243816.017 0 0 3387676.369 0 0 0 0 566568.6861 0 0 0 0 0 0 0 0 1104152.983 1614385.771 4535592.594 0 482.8336_26.6 - - - - - 482.8336 26.6 4 482.8665_51.8 129171.3701 0 0 0 0 317349.3894 290192.8508 2163313.115 267574.4837 223721.087 301176.8702 380069.2585 4959070.393 276109.3495 2360674.824 0 1220808.083 334441.5861 1072219.964 353655.9193 0 500063.5383 0 404414.4236 200645.0813 374896.2757 220927.0833 1059451.479 356028.1822 204610.8572 199817.1169 344039.952 1939202.25 179818.3597 443401.9371 233806.2727 337809.4907 0 0 303826.1248 306643.5198 181911.1991 170458.5403 180300.5477 447895.5259 189310.0745 0 0 0 0 0 0 0 424561.3533 432443.9698 0 227677.7003 165231.5776 1610647.327 360381.9723 366162.7408 619639.0445 587843.7606 0 281438.0872 0 307289.2312 0 259878.1368 0 252066.1103 342342.6435 142362.9654 149737.5032 201915.5336 0 256064.3766 439043.2861 2004796.326 300189.8674 673299.8869 331191.9653 2268588.063 317385.7095 328852.7745 4462807.359 264732.9933 0 0 258124.3778 334810.2293 402076.5476 227455.1517 485338.2559 0 0 0 0 0 0 0 130386.1527 338304.6476 0 2130938.876 167542.5895 0 0 485161.393 0 1403736.827 0 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0 315061.0614 178546.0365 32708.09516 222909.6724 211654.9426 245953.7259 238739.5198 0 0 0 0 0 0 0 550814.1095 86398.49007 0 373530.6663 143133.6152 150048.035 82687.48556 367952.7882 296288.2777 342129.5166 0 0 0 0 0 118113.587 0 81369.23682 185312.3012 54335.82637 149241.8251 190410.2767 0 80159.26279 98883.04229 63359.21345 49679.02495 0 71494.649 0 96357.78596 25446.41926 0 137467.5682 0 0 82131.27985 111024.6422 170835.4613 81657.14538 134036.8913 0 0 0 0 0 0 0 0 225215.7446 0 0 94983.24011 74927.04909 49032.98387 257509.8366 50403.08088 0 0 183098.6236 0 0 76677.3552 0 326844.8739 71497.00596 177344.9203 157458.8312 293055.7088 94099.76598 0 85995.35898 87033.25307 465900.5983 0 88456.63695 0 0 0 0 55343.23909 174670.0147 0 436434.3916 0 151615.5163 269258.8745 0 152914.5642 0 0 0 0 0 0 298166.7467 72536.62003 0 186885.5725 111285.2312 0 120304.1568 0 0 0 0 134557.1577 0 41359.76567 0 0 111878.4493 111858.3402 0 0 128497.0101 0 0 0 0 137648.2443 0 0 0 97388.70949 148351.5344 0 0 0 0 395046.3868 0 0 0 0 0 0 0 482.8675_147.6 - - - - - 482.8675 147.6 4 482.8832_55.8 0 0 0 0 0 1248390.849 614580.846 0 514221.8577 892201.4102 690808.4049 834240.1669 0 723551.0105 125725.6428 0 0 201559.9418 444101.3147 717004.1111 0 993181.0329 0 1338682.518 1091249.721 768529.2704 375908.5562 82111.29206 931592.2708 498576.5992 266929.2696 829157.5188 353638.0166 691737.4984 760084.3175 304523.7703 292187.436 0 0 686269.6988 779778.3964 458414.0842 771899.6837 1070518.436 703237.3107 1137231.74 0 0 0 0 0 0 0 421010.7266 697160.5384 473597.7095 603567.4534 489620.8194 638700.8216 658485.5897 560234.7774 456131.0302 802305.2773 0 445328.9064 0 511905.3683 0 454785.5124 0 479112.8509 548041.6118 491150.3189 553811.0412 586647.6011 639507.7282 493777.5131 547155.9136 1282316.386 497191.9496 523006.0919 585840.021 554358.407 530826.2574 580715.4705 3289558.993 435048.4233 0 0 553721.8788 571596.9275 564153.8841 651562.4361 687256.2346 0 0 0 0 0 0 566068.065 548199.8484 641995.875 0 391345.8319 479973.9929 441482.289 502775.1862 621001.9861 508815.4736 958280.3643 377504.837 661617.1908 347287.3565 1396874.326 380608.0796 433492.1752 618202.0117 412043.7733 679936.0263 487772.987 411421.8164 373124.5032 1028598.568 1896976.604 792516.9277 451400.4226 0 475736.96 1279252.661 0 1779409.767 1174721.375 0 606573.4576 364345.6116 359225.565 0 733167.6265 520030.6358 700946.1144 417037.8086 0 0 0 0 0 0 458927.6303 472353.0726 1848928.696 440122.6522 367173.8497 590863.836 684599.5345 0 1721875.065 0 536536.2639 485611.3013 874815.2934 554835.8577 1803533.481 597260.068 625538.8194 587517.0684 466996.6222 415719.4503 0 490914.5615 0 275346.1333 0 489720.8249 821272.0029 693423.4833 0 219322.4038 201822.0661 0 0 500078.3969 658269.7886 573654.8742 0 634403.3236 645465.938 0 0 0 0 482.8832_55.8 - - - - - 482.8832 55.8 4 482.9669_43.3 0 0 0 0 0 0 2239889.999 0 7324143.865 4876368.114 0 0 0 0 0 5086128.377 0 1681257.543 0 0 1605267.716 5814471.604 3304644.568 0 0 0 5414082.497 1764257.973 0 0 7534878.507 0 3974462.331 0 4678626.364 4949734.681 6460832.456 5166687.877 6698475.08 0 9567194.231 0 0 1073144.432 0 0 0 0 0 0 0 0 0 0 0 0 0 6193423.66 0 0 2867700.813 4788210.891 7533967.6 5137242.954 0 5589449.515 0 4874918.899 4350215.722 0 3812752.126 0 0 0 2417131.17 4796647.432 4391569.027 0 0 5611389.876 0 0 0 5898669.012 0 0 8600644.195 6902897.557 5141925.52 7159944.248 0 0 0 0 0 0 0 0 0 0 0 0 5333523.449 0 6656980.775 7603234.39 8667494.943 5025516.267 0 2262075.342 0 0 5206793.872 0 4593715.867 4967527.654 0 0 8412388.648 0 0 0 7991956.235 1650146.653 0 3072880.262 3917849.012 4056192.767 7729622.694 0 4872408.438 2871764.624 5472371.431 5626060 0 6735640.435 0 5457923.019 3241608.549 5630591.636 0 0 0 0 0 0 0 0 0 0 0 0 4325451.49 0 826793.2563 7735407.142 0 4307640.986 1015829.195 5895152.326 0 4700416.763 0 3863937.629 4386647.533 0 3360512.147 0 0 5653357.75 834213.9696 7082408.492 5798414.839 0 0 0 0 8602953.763 9371759.39 3089425.699 5714461.989 5159709.666 4912576.368 5498414.178 6248533.375 0 0 0 0 0 808111.3261 482.9669_43.3 - - - - - 482.9669 43.3 4 483.0377_223.7 0 0 0 0 0 0 30603.77162 0 0 0 0 196198.8848 0 0 68342.96492 0 115179.9805 0 0 184334.349 0 0 0 380010.914 0 129180.1754 0 0 0 0 187628.5959 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318473.7375 0 0 0 311475.4266 0 0 611828.8356 0 0 41629.84235 96495.81707 0 273680.0721 380077.3347 0 0 0 0 0 0 50582.7575 202795.1817 0 143343.1036 0 67159.97162 0 100036.9289 0 0 61076.86743 0 0 0 0 0 0 0 0 0 0 0 0 237708.2111 77633.49583 334641.3481 0 0 73663.30557 0 33128.3747 0 171097.2412 22525.70889 0 0 0 0 365059.0734 0 642988.9572 0 0 122851.699 48584.26219 83075.71189 43100.93923 117365.7685 150657.7556 77467.381 0 0 0 0 138738.7487 0 69942.97776 26241.43517 0 0 0 255055.6295 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 503547.1407 0 0 0 0 0 191931.7392 0 66100.2999 0 0 0 0 0 298989.5007 123604.1705 165469.9041 193103.4973 0 328932.469 124444.5805 0 0 0 31008.83137 0 0 0 0 0 0 0 483.0377_223.7 - - - - - 483.0377 223.7 4 483.0718_41.7 1466492.201 1138132.049 560127.4685 829888.3436 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 728527.8486 609949.3557 1055538.274 855519.8164 1108066.785 1215175.576 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 0 0 833534.4412 1184325.369 735238.1097 1080725.445 742982.2228 973141.339 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 822492.311 960451.3449 999118.9186 780488.7984 964914.7721 720188.6178 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 830479.4363 771838.5722 870835.9593 1597222.094 483.0718_41.7 C01750;C01821;C03115;C03951;C08598;C10042;C10114;C12249;C12626;C16409;C17056 Quercitrin;Quercetin 3-L-rhamnoside;Quercetin 3-O-alpha-L-rhamnopyranoside;Isoorientin;Homoorientin;Farnesyl triphosphate;Luteolin 7-O-beta-D-glucoside;Luteolin 7-O-glucoside;7-O-beta-D-Glucosyl-5734-tetrahydroxyflavone;Carthamone;Fisetin 8-C-glucoside;Orientin;Luteolin 8-C-glucoside;Kaempferol 3-O-glucoside;Kaempferol 3-O-beta-D-glucoside;Astragalin;Kaempferol-3-O-galactoside;Kaempferol 3-O-beta-D-galactoside;Trifolin;Aureusidin 6-O-glucoside;Aureusidin 6-O-beta-D-glucoside;Plantaginin;Scutellarein 7beta-D-glucopyranoside M+Cl;M+Cl;M+Na-2H;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl Multiple InChIKey=OXGUCUVFOIWWQJ-HQBVPOQASA-N;NA;NA;InChIKey=PEFNSGRTCBGNAN-QNDFHXLGSA-N;InChIKey=SBAFZBVZGFUKPK-ZZXKWVIFNA-N;NA;InChIKey=PLAPMLGJVGLZOV-UHFFFAOYNA-N;InChIKey=JPUKWEQWGBDDQB-YDIXPAAINA-N;NA;NA;NA 483.0718 41.7 4;4;4;4;4;4;4;4;4;4;4 483.2448_175.2 938437.9788 3458382.645 3123590.18 3095260.379 65035.79741 52112.71508 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30242.51536 17582.35912 12664.74891 0 0 0 0 0 0 90203.63086 0 0 0 0 0 0 0 0 0 0 0 24653.94571 0 3128739.548 3118713.179 3729607.265 2984027.964 3857200.922 3918109.712 278501.8718 221060.7041 0 0 0 0 0 0 0 0 334619.0319 0 0 0 0 0 0 0 0 0 195141.9827 191704.9244 0 0 242980.0824 0 0 0 0 0 0 0 0 0 0 255868.9227 0 0 0 0 235530.5332 198071.3965 3476282.185 3517640.604 2691791.785 1905913.607 3390339.642 3335488.731 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1334657.001 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 1902817.524 3411816.115 2863667.977 2976855.401 3333079.835 3260095.103 0 0 0 0 391273.2133 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3171042.603 2183062.364 3023428.012 459979.918 483.2448_175.2 - - - - - 483.2448 175.2 4 483.2605_274.4 8302824.674 7000371.706 3466027.007 3419892.756 4319314.172 5712642.68 10396890.79 10770139.08 6923451.101 9679369.347 8206562.251 9655936.905 9699655.155 8445342.609 7022790.318 6676619.967 11477569.04 18020744.56 8748120.885 9675495.918 12620707.19 5681712.041 12100503.45 10983796.25 14305374.04 17363458.89 6758150.773 14542445.24 7067217.712 8646678.797 13122820.09 8284380.797 6738092.136 6167031.895 8560987.526 8343950.405 9625809.809 6689780.569 11905837.36 14472520.91 14650581.98 8426564.882 16198512.27 15357130.89 9037644.928 9734408.57 10116642.41 7071731.98 4347542.544 205781.3679 240868.9613 189319.327 636795.9613 1227088.459 6509414.618 7067680.207 14782371.77 5054364.17 9902018.032 6608054.679 16034155.47 10512015.1 7974789.672 10505291.6 12707495.52 18402243.59 11314922.54 14750356.55 12481714.38 15150585.38 15207039.7 9833609.074 18605890.09 18632865.52 11913850.83 11500528.47 8935227.05 11853619.4 10606697.3 5729302.37 8071946.496 10565382.45 14108139.41 9933547.972 10570070.97 8661923.504 13240412.06 9223666.413 13523299.32 11291711.81 8256657.072 15006159.2 7628203.881 11856592.08 3934376.486 3060979.461 3075736.253 2546461.571 1277322.238 0 3544568.719 721917.9595 6175034.676 6991453.641 8753729.671 12772204.14 10178312.6 13010623.67 11145610.43 10860265.73 11079701.4 13176432.22 9007205.618 14970437.51 12678497.77 10659962.04 16563272.8 9113475.438 15981561.7 11008911.14 12369532.16 9519227.388 14769226.97 10880243.27 8822853.062 5465730.137 17135608.96 12793804.18 12437692.84 12805289.05 9135220.078 15202082.32 12127263.7 8225944.137 11831046.04 9838736.218 14465311.13 15825243.65 10053501.65 6866744.512 14697688.5 6760365.845 2614828.455 2444970.835 10003444.8 2669757.368 880096.6126 804298.5057 3665816.186 5038781.607 7227217.64 6002434.012 11149529.12 12531234.96 15449446.85 9795530.247 8318068.965 11314719.93 11522309.99 12080775.11 15766800.21 3772439.07 9372148.188 12758787.12 12638911.24 12778596.38 9968754.939 10074319.67 14576801.16 8512779.777 8616777.39 10634383.33 14491034.03 13857945.84 12546199.09 11717741.4 8412490.344 16348713.5 22234233.94 13530432.06 18895574.98 13081922.59 14388045.05 16068613.35 9578557.256 4971495.867 9508454.85 4519914.777 3065519.347 3532285.482 4101559.96 483.2605_274.4 - - - - - 483.2605 274.4 4 483.2699_175.4 219505.4659 670337.521 489947.572 508100.4155 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16183478.71 0 0 0 0 0 13121217.08 0 0 0 0 0 0 0 0 0 0 486186.3239 552115.4667 869729.1115 1992238.801 2952783.925 3064711.845 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 2456595.814 2508613 1545829.878 2562149.81 2743128.476 2525001.727 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 2228363.039 2152873.066 2523539.8 700020.7509 718988.2063 828905.1738 0 0 0 0 0 0 0 0 9737318.4 16428725.48 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 568602.4438 706834.0743 960293.1432 540966.9849 483.2699_175.4 C02513;C08832 3-Dehydroecdysone;Podecdysone B M+Na-2H;M+Na-2H Multiple NA;NA 483.2699 175.4 4;4 483.2783_221.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 773746.6031 448810.9722 0 354970.8234 293166.7041 0 0 273265.2174 0 0 0 510955.5982 0 0 0 258765.2781 340397.8903 318622.8281 0 557630.058 0 0 0 0 0 0 0 0 0 0 0 0 0 0 566382.3581 216619.8503 184356.5386 429798.1727 643147.4562 633959.3144 475647.8042 361423.9067 190934.4706 245290.6892 493965.0655 505874.8471 410089.3083 231939.6953 293252.1483 294861.0144 428539.8786 312082.8017 552155.9518 290471.995 482316.3049 450028.0614 363774.1131 555895.726 616386.955 236243.7429 291946.5346 578129.8284 618893.367 721019.731 558318.6926 481693.5181 415090.4295 556642.1544 470877.6841 423822.1662 726909.2393 236568.6199 0 0 0 0 0 177708.8181 158519.5248 85065.14925 310033.9912 170500.5673 223409.9343 471250.1755 537896.9709 532535.2439 214825.8218 576916.4221 431203.9516 445326.5934 341539.5217 337286.1952 370894.2479 400122.538 250214.4014 351007.6453 602632.2877 384216.5905 318877.2284 492499.7878 321921.0749 653892.0796 593012.7186 605082.1621 586138.6204 492853.7396 711078.3931 578959.1998 523151.5268 486738.2585 644687.2489 598556.4581 664398.4387 494260.5156 560370.9994 741112.5401 266068.9408 540176.2954 502956.1282 538279.753 474295.0641 0 0 0 0 265477.5378 241129.6072 458875.2717 398901.5637 241291.9115 277738.9075 548745.8774 417351.6752 280617.2555 320263.8905 408809.0117 597834.4842 352130.1305 277602.1228 605180.0264 420404.0664 467005.5395 390956.0573 605649.3306 421120.6549 598081.7685 712453.9323 387008.4409 531624.568 628195.8373 461233.7869 411938.7272 585571.3281 563084.5371 740468.7645 651533.4496 613311.5701 617206.8715 709522.2484 370472.5495 448586.8171 475839.3808 371079.1488 591414.5354 80978.97516 0 461849.1904 0 483.2783_221.9 C12150 Stigmatellin Y M-H Unique NA 483.2783 221.9 3 483.2963_194.7 1091909.965 654983.9948 1117911.968 924796.4551 161550.7055 165643.6939 1943447.856 0 125778.3536 99304.74145 94728.01075 0 489147.8129 189441.0136 186627.5313 37948.17883 0 544702.2681 302522.2237 36307.18818 0 148791.1088 92230.28299 150497.1169 130764.1654 98712.42938 176640.6644 62724.49339 133766.6339 926732.9796 114457.5402 234810.1276 207266.0607 50924.29295 188975.6256 0 364111.1693 185280.5191 86342.31521 618400.0136 396054.6466 303665.7842 83946.62441 0 242695.9043 230774.0684 1253083.245 945130.7402 259048.5706 237157.5451 684980.9952 792770.7411 169009.4487 518604.7694 840701.3518 845997.2499 0 127485.5386 121875.1966 989433.7951 135686.2854 107820.4175 293107.6152 389294.0606 0 403983.8008 416213.56 502615.3477 721982.7428 101494.7952 172251.5162 0 171350.8491 151866.5598 143388.2643 84227.25229 84883.46994 189720.6919 104887.4799 210963.4987 119128.8605 246020.5828 153950.9087 108376.1224 93124.30034 78542.9681 0 542091.3486 169361.0915 69621.0196 81730.07236 2276890.913 170475.0825 148623.7332 854955.9417 786135.3817 92351.32393 302356.3139 1239922.001 564396.8725 364140.0303 372714.3184 126688.0413 115871.6734 110345.8024 184837.1142 111609.2316 957562.1427 83757.75728 175917.3964 97891.25435 181082.7754 114408.0155 209702.0275 307553.0226 2178618.367 130184.9144 123010.0183 161836.3163 110991.0731 354976.9051 324398.7453 186257.3926 126160.6585 67165.28275 405670.7215 198723.7897 839696.3083 286075.3286 115757.1996 219676.9125 156860.522 206614.4483 137171.0293 197372.9989 775482.5341 230806.577 457014.4278 362538.6022 142183.7765 292650.1411 257266.0902 1358864.692 758847.6842 476956.9679 428530.0579 752381.2317 402834.287 177025.3244 197941.9845 229765.4356 846579.1569 128113.5668 168671.7754 346410.0542 240611.515 166136.4786 427059.2269 117582.953 922048.3879 118455.3889 114042.8957 157470.8182 297320.5222 202138.4652 364630.9174 145053.7839 206781.0587 192094.2151 0 136972.4309 0 0 347434.1014 277871.0035 175269.0481 0 500165.0655 180973.9272 113994.2593 0 0 321356.2833 235924.6456 278896.7278 153602.3816 159946.242 1509144.445 2061908.924 638583.5183 385192.6997 483.2963_194.7 - - - - - 483.2963 194.7 4 483.6612_33.8 0 0 0 0 0 0 0 0 0 0 0 0 0 687699.5738 0 0 606252.8207 529418.1251 1055215.424 0 0 1902162.158 0 0 0 0 0 0 0 0 648517.6765 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 754723.1166 0 0 0 0 0 0 1896810.103 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1191591.848 0 0 0 0 0 0 0 0 829252.1504 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 892957.6605 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1407206.075 0 0 0 0 0 0 808800.3945 483.6612_33.8 - - - - - 483.6612 33.8 4 483.7695_32.1 1274690.849 1043074.404 0 866741.4768 0 0 881810.1274 1350275.222 0 0 1376969.539 1582906.053 878861.6466 0 1252108.833 1618004.353 828721.7876 1185590.347 1309736.248 1618065.809 1282610.738 0 1410582.049 0 0 0 1181584.132 1861135.814 1432299.54 2170529.526 1131510.007 872469.6116 1073265.177 771272.4681 1487100.816 0 0 0 1014538.249 0 0 0 0 0 0 0 0 399746.7731 1247254.064 2211008.377 1820498.923 0 1458372.506 932163.7239 1281673.507 1298384.239 1492382.384 1114772.68 1504939.53 774920.3158 1039426.174 906168.2216 995324.9259 0 1287426.581 941585.6163 1036705.916 947364.904 1519347.823 1265558.45 1197785.916 1512474.383 898621.2704 837578.1995 1262535.717 780554.0122 1444727.257 1268343.236 995226.5207 1428930.403 1158629.125 1132899.397 1229154.987 1176024.66 1213071.386 1275101.735 1037901.297 1056596.265 893252.1387 1294869.48 1264403.802 1127914.611 0 0 0 741426.2583 2960401.716 2547313.063 473085.9963 311811.869 938903.3036 833695.4343 0 1253884.217 1067683.318 624132.896 1168921.85 803262.1358 1212872.227 0 1344273.473 1167280.65 0 2021808.364 1269669.356 1108072.64 1353721.705 1487292.279 902897.1907 0 855896.0319 896571.1505 1366019.838 793484.484 2085075.286 1273713.675 816023.1948 1140553.246 0 1733818.141 1648317.866 967967.0726 1251867.336 1158986.163 0 0 1666162.267 1236811.515 0 1412923.506 0 1321547.232 2077616.923 0 1583498.076 185210.724 169141.305 767448.9786 997644.3439 1110974.735 0 1246398.489 1521331.202 1304028.358 1087396.001 1198546.179 900549.3408 2641251.12 1630594.482 1218293.36 0 0 0 0 0 1243390.866 982784.3763 1144417.317 1758631.398 1610412.372 1003240.318 0 1514603.368 0 0 0 1774128.798 830007.2918 0 1427733.378 0 1433105.276 1268498.464 0 0 1096015.951 1254300.806 746018.0995 1515686.864 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1175107.961 1459915.324 2248877.914 2053869.852 2032556.417 1038381.914 1980299.716 1447186.243 2176626.367 2345243.863 1964280.549 2143124.436 1586438.271 2183138.92 1230753.925 1700482.331 2153647.979 2919526.243 1724261.264 2364275.875 0 1380609.138 1801844.268 499543.2851 483.7928_25.1 - - - - - 483.7928 25.1 4 483.9694_43.6 0 0 0 0 0 0 318039.0226 0 813128.0611 317798.1407 0 0 1450964.345 0 0 599012.5784 0 0 0 0 0 414251.6181 341141.5374 0 0 0 637835.5187 0 0 0 887738.041 0 364805.6044 0 404424.001 586551.9463 728201.1158 443504.509 805526.6296 751654.9421 1172582.393 1378095.904 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 704687.8315 0 0 313525.6558 551271.0995 838998.8035 596955.7479 0 674860.563 0 573308.615 585126.3855 0 516478.5259 741056.9026 0 0 385904.1182 658748.8237 539830.5623 0 0 664887.5597 0 0 510929.983 1818725.66 0 0 954370.2765 561427.9171 602325.7757 848244.8295 0 0 0 0 0 0 0 0 0 0 0 0 733910.0198 0 847775.6958 941215.1266 1076543.181 565317.8903 0 372235.7556 0 0 724492.4053 0 501401.8618 562229.7783 0 324910.6275 1151785.668 0 0 0 985112.5256 0 0 289937.1959 442255.5012 435321.9009 1065250.91 0 656683.1768 398755.5746 794250.6758 693438.4715 0 782845.324 0 638898.3568 125269.8238 725029.2559 0 0 0 0 0 0 0 0 0 0 0 0 491945.7302 0 0 878490.215 0 421612.7217 0 1067382.355 0 442671.7737 0 358587.8177 323939.1991 298395.3912 335821.7156 0 0 444624.9703 0 850122.4063 636030.4119 0 0 0 0 845704.4849 853703.7558 477804.3717 485343.1368 597074.3932 592388.1559 566481.8118 718436.0076 0 0 0 0 0 0 483.9694_43.6 - - - - - 483.9694 43.6 4 484.2524_177.1 113150.9784 987648.788 557918.8093 675353.1862 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 697614.9348 694167.6327 845300.461 660851.1791 986489.8178 823500.0839 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 790025.7106 732498.0996 714855.2371 638033.1196 789886.5941 805086.5117 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 666232.5105 683266.4242 610777.7166 712026.6839 864846.0768 863032.5952 0 0 0 0 173844.3393 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 789842.3189 800200.0597 737668.8911 153591.6575 484.2524_177.1 C00908 Gentamicin C1a M+Cl Unique NA 484.2524 177.1 4 484.2625_260.8 0 0 0 0 0 164376.5641 940163.0648 509139.0482 582338.3338 800435.8815 395181.0224 767152.7112 521576.8591 355576.6056 687870.1091 702283.0497 549420.8898 833388.6513 772511.8481 1005021.297 966513.0206 619986.3227 1511123.103 982798.2304 308932.9968 624555.8233 551423.0334 1049940.174 343336.2039 493121.8992 592455.0295 702522.0186 869805.431 781735.008 1739725.93 383294.918 1064123.497 841888.6706 590283.5296 786529.9706 689753.8073 812608.7486 662458.366 380292.222 387043.6124 965521.8192 0 887992.0019 0 0 0 0 1392777.002 600181.6333 0 1101062.488 264611.2976 1167962.209 0 305032.1462 1709693.122 238970.5497 0 943853.4107 1659300.704 1746382.782 932717.2747 881900.3963 616493.3305 549990.002 501878.7858 0 137240.5013 529979.9332 1340326.19 456923.1679 240598.8695 383435.0339 855827.8479 1001261.293 640268.2682 1360615.202 1055110.274 1760023.793 746848.7321 0 521689.7946 595354.1032 1157857.213 0 2146525.866 1166648.672 1339255.756 1321458.665 1378795.732 2078571.688 0 0 186304.7293 0 0 0 0 217076.7777 709383.8872 0 1048018.258 1361274.935 1226545.495 1225590.134 1222284.024 1211787.758 398887.7456 1038177.952 1094722.964 1471006.225 990123.2211 0 1025209.363 0 2626059.929 2038137.822 985517.8929 415147.3245 469735.6459 0 1568577.308 465573.0679 882940.4664 285729.3749 607119.4706 539527.4781 1080104.948 486049.3589 703174.799 2334978.264 444791.0252 509620.0627 1008073.356 771474.4661 1214663.518 1596841.043 131860.0597 60756.91267 1781375.348 135600.3278 166577.9463 53661.1233 81999.83924 123306.7648 420035.6943 910776.8986 167837.8908 1334740.687 660616.3578 438147.064 532430.2788 501371.3048 776439.775 491535.6374 414198.8808 438763.0921 773467.4569 559057.5094 689676.2601 207574.1933 659967.1125 777865.4503 1131897.61 335680.5155 1455062.104 1794200.167 1563275.94 1249277.262 382985.3668 600269.9348 1151613.708 964688.9538 3654314.928 918219.3287 792489.7241 1289000.775 404789.7081 640732.3973 605438.4962 1019384.544 1015209.834 222635.2645 314904.1313 432683.8109 178249.2639 484.2625_260.8 - - - - - 484.2625 260.8 4 484.2734_175.2 103234.7748 246000.4178 182320.9306 181450.0251 0 0 102099.3562 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3194370.515 0 0 0 0 0 2770623.364 0 0 0 0 0 0 0 0 0 0 152750.4035 168064.5226 227137.8492 610480.3978 716505.9882 847571.7957 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 708347.8392 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 753835.1837 700121.5152 535762.1458 772666.7198 670195.705 651366.4649 0 0 0 0 0 0 0 177272.9916 0 0 0 0 0 0 0 0 0 0 0 0 0 1091877.148 0 0 0 0 0 0 0 0 0 0 0 0 0 459619.0315 0 0 0 0 0 0 599115.2016 569775.689 602746.5898 393603.5898 234651.9042 386788.7616 0 0 0 67977.6758 0 0 0 0 2646037.536 3762122.962 0 0 0 0 0 0 0 0 0 355091.9574 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321384.1456 240209.6626 286840.8206 235452.4565 484.2734_175.2 - - - - - 484.2734 175.2 4 484.2806_56.6 2513657.938 6098208.402 3646587.97 3480288.069 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 761504.0824 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3110722.955 3065289.621 6619293.27 5662716.418 3518062.577 2681235.992 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 2404900.236 2635815.744 5695366.763 5789781.457 2876504.846 3176684.244 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 2078675.839 2249486.466 5508879.189 5509534.192 3952815.208 3508829.756 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 0 0 0 0 0 0 0 0 0 0 0 0 3079106.665 2548785.235 5967156.835 2288615.999 484.2806_56.6 C05464;C05466 Glycodeoxycholate;Glycodeoxycholic acid;3alpha12alpha-Dihydroxy-5beta-cholan-24-oylglycine;Glycochenodeoxycholate;Glycochenodeoxycholic acid;Chenodeoxyglycocholate M+Cl;M+Cl Multiple NA;InChIKey=GHCZAUBVMUEKKP-AHBZRTSYSA-N 484.2806 56.6 2;2 484.3003_190.3 0 0 51061.51519 77839.54969 0 0 533859.2568 0 0 0 0 0 86294.09196 0 0 0 0 117851.373 93145.0418 0 0 0 0 0 0 0 0 0 0 232524.9297 0 0 0 0 0 0 113953.6825 0 0 332732.3849 110669.8163 0 0 0 0 0 71748.13734 43734.24522 0 0 0 0 0 0 189059.5462 220978.2981 0 0 0 237542.108 0 0 0 0 0 65766.44632 77228.43077 89935.24083 164765.3749 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134256.7785 0 0 0 637387.7829 0 0 0 364453.2499 0 0 133442.1578 418938.7223 0 0 0 0 0 0 0 160037.6343 0 0 0 0 0 0 0 441171.9778 0 0 0 0 0 319662.222 0 0 0 90761.56096 0 150841.4937 0 0 5329.018005 0 0 0 0 141520.0953 0 0 0 0 0 0 34839.11622 339955.1712 0 172456.6662 0 0 0 0 0 186949.0873 0 0 0 0 0 0 0 163052.4146 0 0 0 181316.2482 0 0 0 0 0 0 0 0 0 0 0 0 0 119883.2694 0 0 0 0 0 0 0 0 0 0 0 0 135785.6346 484.3003_190.3 - - - - - 484.3003 190.3 4 484.6571_34 434592.1746 0 0 0 119996.3598 292152.8219 0 315613.6979 165524.4825 446194.4277 436848.4021 468335.4207 754092.1123 0 376088.0578 405344.5439 177866.8108 393078.1394 523985.0655 0 354296.198 349415.0119 259001.5779 428291.8094 195940.5841 208014.2033 370870.6587 367477.6072 305557.3569 176130.5811 137338.0423 415906.2206 540307.6567 381332.8941 218423.3066 323662.1966 0 213801.8291 106529.2567 485653.4406 411773.6746 353666.4518 194195.4991 196502.5361 261124.5397 55747.152 0 0 0 0 0 0 260828.3761 0 644171.4133 140690.6588 161054.7322 136280.0524 180462.9365 450955.2496 104298.4924 497223.6331 389364.7922 219434.0839 0 209022.6825 0 435744.1999 135860.0992 165090.0145 158913.995 172333.1102 87669.55176 371271.8682 222832.8517 442984.1862 166995.7169 111587.3148 488668.7323 212603.9909 101577.9417 153905.2846 397242.5733 317355.9828 239241.2072 450225.4529 328606.742 379057.6474 439368.1255 312960.009 128810.8843 165553.1336 370400.3189 667427.9694 0 0 0 0 0 0 103525.8195 68730.64641 344518.6012 322256.8698 328795.9736 484817.9103 238571.4962 340048.7275 257876.3373 254161.7116 276574.6074 112115.5927 435844.8565 158050.2422 302132.1053 119670.1768 108095.5766 381766.6558 316261.5751 165507.2391 0 147325.0328 278907.1314 254268.1007 152147.177 652046.869 584780.6275 492763.417 224002.693 354594.9518 476594.95 256490.0259 267562.7221 110816.5356 320479.0617 452898.8789 178343.775 129582.3513 545388.1433 341942.3007 352102.0788 0 0 0 0 0 0 0 295933.1804 192079.9262 308735.8348 123663.707 259419.7832 89787.12215 279537.6849 406917.3754 155981.1375 139418.179 171707.753 358528.6861 0 397315.6275 0 248663.61 175337.844 138207.7168 332126.8756 84280.2802 295699.4773 339695.0988 277039.6692 302944.9213 229111.584 271341.0708 655461.1931 230495.0156 526846.747 518572.0699 167671.9611 220169.9704 484513.9319 359429.4877 437239.0169 286930.0234 289303.6566 159617.7068 365684.2444 0 0 0 0 484.6571_34 - - - - - 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3056088.753 2023953.171 3701523.166 4720862.298 4825502.539 0 0 0 0 0 0 1996476.921 1852925.08 3382077.61 3938658.032 3478313.188 3236391.972 2816233.317 3141410.119 3445155.549 3829354.456 4912874.941 1836378.249 4905638.537 2783018.909 2361414.896 2856798.868 2564182.578 3684930.954 3218060.07 2892155.182 1779051.707 1729205.165 2707153.513 2450454.019 3659354.538 7126590.293 2751024.286 5679320.079 5887375.995 4528382.276 3272897.183 2506747.905 4074187.113 1707764.481 5118589.508 2523082.077 2487322.973 2458046.656 3661124.291 3020305.486 3632338.771 3499102.379 0 0 0 0 2460726.568 0 1742758.964 1728584.1 3721484.631 1751587.218 3444647.89 1924731.149 2949162.894 3847925.928 2367650.62 2112180.601 2724672.801 3912439.454 3591734.117 5287065.092 2899733.156 3465204.935 3031490.654 4336360.417 2361418.812 1734742.726 1888227.173 3365371.707 4263417.961 3289810.75 1963697.572 4625669.127 3153051.834 3156493.713 4127668.551 2959017.698 4034285.34 3135250.966 2989113.762 2821183.779 3640392.94 6044181.74 3800112.203 3861605.228 3859015.464 0 0 0 7368241.486 484.6625_36.8 - - - - - 484.6625 36.8 4 484.7806_25.9 1075418.22 0 295567.4165 255999.5454 0 272080.0327 0 218163.9531 0 318969.4236 0 241350.0557 0 0 0 0 0 0 0 258968.1443 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369751.0765 315223.8734 0 352005.6265 0 0 317854.8356 337298.789 423688.2657 740123.341 698999.9254 300113.4903 299566.2821 0 312114.8585 413989.4836 444335.6123 0 0 436746.7504 312063.4396 0 333721.7734 0 0 0 293593.0768 0 436613.1279 393157.0137 332941.0051 281748.2621 251449.2258 0 717725.5036 263588.4095 0 0 300902.8789 339864.7495 0 0 443986.8291 772344.1754 362421.4993 611875.9823 0 475825.6032 955969.8374 197160.6999 0 444180.1908 0 0 403992.9199 421855.2419 292996.0187 0 294386.1591 249045.0185 394406.709 401340.604 0 431247.4006 141010.9442 0 135670.6396 391528.6157 482494.3875 479395.1824 338688.3795 0 614210.6984 380000.9769 921717.0243 313169.5445 187185.1392 493477.6145 539490.3632 0 268436.7267 21126.20399 278453.1534 354255.554 302571.5359 179566.3773 194140.4696 262548.819 308543.5458 537133.9987 681477.6603 666218.1723 205998.6978 907864.3716 106769.1299 369237.7674 975556.3501 320272.2416 0 0 519380.9168 354791.1426 386197.1344 602612.8493 455601.0065 0 0 343699.221 267502.2157 275651.4975 0 290675.321 360288.9413 0 197609.4547 801863.2916 0 575541.2395 0 0 742984.8232 0 439601.155 917587.609 621774.7568 382591.767 360832.8911 306683.776 157441.9288 563587.1798 0 295961.2381 0 0 510353.5733 367373.1236 373646.471 225115.4321 278654.872 0 338596.0121 0 387639.5678 695622.2449 211874.5263 448657.5425 459572.3881 113375.3586 448229.5527 750673.5908 378042.7713 341520.24 371682.8965 400116.1113 395087.5634 297424.4585 484.7806_25.9 - - - - - 484.7806 25.9 4 484.7862_28.7 18361208.98 4484209.218 8961654.401 8797144.312 27457006.06 27247975.3 31470535.45 26882425.2 23588751.03 30039254.45 27306307.65 22551466.91 18563149.96 31047767.08 25476647.64 23155985.28 19872183.38 25073270.1 27738642.48 27787802.9 26579858.67 31294568.63 24233449.41 31339905.3 27576793.16 26482273.23 26936297.19 24258200.24 30228934.16 26949394.36 30398367.24 30899885.22 23648126.99 25277126.33 31648400.67 25110630.53 26585027.47 29171868.06 28929563.63 27925715.03 33851542.86 27352633.99 24420630.2 29924806.43 23981253.14 26285733.03 8985375.113 8258079.1 3732545.087 3160990.498 7990445.897 7193249.929 25349378.14 24658124.95 29207143.79 25799830.42 29368744.63 28211486.46 30459553.27 26974699.92 27955790.69 28954892.58 28390366.48 27480609.55 29214191.1 27381802.99 27489445.17 24605954.62 24636642.2 28156980.77 28120079.65 30558888.5 26204828.8 22775164.44 29548100.49 29086810.67 26944302.61 27793543.59 26166521.76 25180553.78 30661872.54 30557346.31 26708420.47 26858208.9 28490099.57 23139233.38 27583306.86 31170136.21 31082525.76 28752599.41 26927467.37 26019586.07 27026969.16 26477197.76 8717862.138 7863151.486 2817171.395 3954213.502 9632894.438 10301995.26 27082463.91 25557911.71 28800095.14 27530955.66 24092766.63 30504372.59 31618860.92 33944196.38 34081679.75 23235201.27 23203385.97 24667920.01 30131265.82 22869996.99 24268640.61 26127332.63 31025635.44 29202660.29 27566667.44 29836751.13 27445030.43 26362012.88 28639041.57 27668675.93 15788334.62 21823042.11 29245139.07 28089123.4 26485974.97 16657582.71 30311454.36 23495974.55 23490999.28 29454742.05 30108503.76 28964400.39 29349201.04 28722466.59 29286744.12 31320387.35 27145831.82 27372746.52 9633079.12 9498642.69 3955269.374 3625110.333 8376313.102 11202578.84 28055658.38 26693579.7 29695231.71 29377116.23 25493954.72 30319902.16 30788570.36 29580122.11 29561547 24500261.18 22665695.97 27281550.28 35878860.84 31869239.21 28757544.35 26665326.48 27088066.36 26641843.28 24848682.89 23846583.18 24806786.51 27326134.75 19016693.08 26503860.97 22861925.44 26164757.71 27824521.1 30216957.41 27220392.76 24954270.54 29009463.74 24973731.56 26436878.37 27135430.35 29261299.28 28771840.66 30520017.55 26649738.01 25794369.07 9720504.871 8789541.143 3303779.059 22155050.06 484.7862_28.7 - - - - - 484.7862 28.7 4 484.8051_30.5 0 0 0 0 0 0 888615.0027 3017219.046 0 0 0 0 472109.8638 2434112.125 2927143.361 3808204.814 1759245.647 1826370.487 4220503.284 0 219418.8591 1726465.73 1805265.384 768790.5356 0 0 1588315.042 3125569.186 3521552.606 0 937373.9079 5314901.654 0 0 2828634.619 0 0 0 0 0 1816942.115 0 0 0 0 0 0 0 0 0 0 0 3351793.409 2480197.617 1320150.144 3089461.311 2794104.081 1678654.455 2017306.144 1943818.514 2882203.538 0 0 0 1100914.816 1267590.916 1593431.458 0 2143891.595 0 2974834.618 1787790.365 2009806.762 0 2153322.342 1465929.299 2324819.182 2365935.74 1521066.791 8760073.091 1765551.541 1892912.147 0 0 2439702.64 1155658.21 2371521.532 1719679.841 1982720.728 0 0 2492119.932 1105491.705 0 0 0 0 272722.2077 0 0 2467055.923 1645038.879 0 0 0 0 1401914.954 0 0 0 1727541.034 3077175.084 0 0 1620791.379 3762352.633 1687066.409 2550298.847 933111.2528 1602232.612 1151368.532 1546228.306 0 1517217.797 0 0 0 0 0 0 0 0 0 2363034.918 1339613.798 0 3366078.276 0 0 0 0 0 0 0 0 0 0 0 1876727.759 1796916.295 0 4951765.724 0 1637616.64 976375.5199 0 0 0 0 0 0 0 0 0 0 2680449.951 0 1187363.432 1348196.488 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6244460.917 0 0 0 484.8051_30.5 - - - - - 484.8051 30.5 4 484.8287_23.3 0 9830929.896 0 0 0 0 0 0 0 0 0 0 0 952572.551 1803093.286 1103323.974 1159720.605 1328289.381 2479435.582 1330709.441 0 0 0 878296.5605 0 0 0 1846644.636 0 0 0 0 0 13774711.09 0 0 0 1612408.772 0 0 0 0 0 0 0 0 0 0 5683833.238 4531773.353 1195383.597 0 0 0 0 0 1139923.558 0 0 0 718463.4091 0 0 0 0 0 0 0 7977299.152 0 0 0 524852.8433 0 0 497871.9683 1075911.591 0 0 0 0 0 0 0 0 563065.8723 0 0 0 0 0 0 0 0 0 0 5993557.108 5881675.589 0 7310094.47 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 0 0 5593570.952 6647706.916 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 0 0 689713.8461 1311766.988 7737226.354 0 484.8287_23.3 - - - - - 484.8287 23.3 4 484.8667_29.6 0 0 1652262.371 1858893.52 0 0 0 0 0 0 0 0 1882929.237 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3127199.535 2870441.72 4982420.13 3856419.495 3184238.428 3180478.821 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 2579602.333 2330547.739 4409649.974 4450056.099 1917909.558 2754887.473 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 2899792.63 0 3261959.058 3782187.464 1364558.176 1776689.962 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 2981189.29 2394727.419 4969789.361 0 484.8667_29.6 - - - - - 484.8667 29.6 4 484.8797_51.1 880852.6469 0 0 0 0 0 471758.6394 0 0 0 0 0 190250.1056 0 369069.3235 235773.6657 0 0 0 538856.7839 0 0 0 0 0 0 262053.4754 316499.0767 442545.3796 0 367950.0082 0 0 0 0 0 0 376919.648 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 652462.0648 0 0 0 572856.5974 0 0 911254.9692 0 0 0 0 298689.5008 0 0 0 317223.6143 0 0 0 0 0 0 0 0 0 0 0 541836.244 331885.6072 0 0 0 0 0 0 558191.4298 0 0 0 0 0 0 0 220512.8146 0 0 0 0 0 293469.9742 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 437881.5122 0 0 0 0 0 0 0 0 0 0 0 0 346676.4062 278498.0168 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1420005.946 484.8797_51.1 - - - - - 484.8797 51.1 4 484.9069_33.8 0 3870834.519 2738816.997 2340504.499 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2297664.39 2817411.869 5996905.095 5695680.577 2859998.204 2062814.075 0 0 0 0 0 0 0 0 0 0 910647.1142 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1606375.55 2204654.818 5020104.965 5230636.111 2281102.352 3246360.259 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 1056087.036 1726273.133 4698257.779 5446731.787 2847896.367 2516338.378 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 1598502.054 1916403.18 5236521.503 0 484.9069_33.8 - - - - - 484.9069 33.8 4 484.9623_43 0 0 0 0 0 0 1531159.095 0 4339818.791 3037040.868 0 0 0 0 0 3152522.839 0 1317257.81 0 0 1392395.502 3492751.605 2280684.254 0 0 0 3407654.785 1397723.408 0 0 4708481.421 0 2608801.473 0 2852631.855 3010494.626 4056985.527 3517693.732 3955592.116 0 6476443.012 0 0 0 0 1571801.693 0 0 0 0 0 0 0 0 0 0 0 3891606.56 0 0 1458068.159 2720227.733 4813400.927 2945313.621 0 3541674.849 0 3055031.225 2732683.549 0 2205621.753 0 0 0 1319033.357 3523182.404 2635004.04 0 0 3590203.855 0 0 0 3685528.278 0 0 5549245.182 4175275.582 3200515.717 4240918.466 0 0 0 0 0 0 0 0 0 0 0 0 3264146.675 0 4246333.938 4792286.05 5219413.213 3082423.723 0 1999387.796 0 0 2941157.071 0 2775574.726 3081990.181 0 0 5476894.391 0 0 0 4915281.058 810691.3445 0 1930708.684 2510338.578 2348237.996 4455645.106 0 3086807.935 2670138.177 3453115.413 3516416.506 0 4208287.007 0 3335286.891 1686628.348 3976437.538 0 0 0 0 165862.6291 0 0 0 0 0 0 0 2284263.088 0 0 4908779.286 0 2297256.108 0 3262711.456 0 2561415.742 0 1763085.481 2214780.906 0 1423621.902 0 0 3207580.625 0 4312408.718 3300311.225 0 0 0 0 5331650.749 6051601.76 1307493.671 3440502.996 2832620.438 2739372.32 3176123.86 3619492.966 0 0 0 0 0 0 484.9623_43 C10987 N-(35-Dichlorophenyl)succinimide;NDPS 2M-H Unique NA 484.9623 43 4 485.0168_199.6 0 0 0 0 0 249606.5047 0 0 0 0 214074.1142 267028.1008 185783.765 0 0 146096.9045 209539.6211 0 0 241355.6368 0 223615.1093 0 240232.9891 0 0 0 343530.5104 0 475771.5745 187161.2325 0 0 0 138019.788 455188.0749 267556.0913 0 0 334763.2664 269045.9862 226773.064 222868.5359 261385.5942 0 0 0 0 0 0 0 0 0 181189.2794 510741.0395 307326.7443 220016.132 177033.5548 0 334142.4833 176872.6599 0 258237.0467 0 0 168624.3292 415827.0533 0 235760.4203 163247.5478 330455.213 226350.02 0 0 263473.5902 250383.7234 318920.8165 188585.854 245555.0404 198399.2949 229128.6128 267505.6025 327577.9258 325334.5781 0 307757.7865 0 256822.2734 243601.3495 236697.788 224203.9897 381016.6054 114104.3717 171975.3498 406649.8473 359090.6022 0 111803.9243 98329.90608 0 310367.6035 294634.9872 451212.7557 413257.2854 351651.6618 315130.4401 255610.1735 351915.0787 372567.2889 247730.9369 204633.0188 219263.1626 290339.8368 299361.301 292254.2153 201466.8443 305632.0783 344457.1476 258975.446 254732.0094 115162.4093 77507.04044 208455.6348 288899.6088 270380.9141 114463.9504 233549.0867 96328.26065 267351.781 325188.765 254926.5824 221844.9717 351044.3484 351294.5137 312232.2075 247228.3439 272906.8077 282865.5836 328766.387 345210.7139 186321.6639 163952.3955 0 430154.754 0 192987.5321 162651.4682 283323.2759 241995.8154 272358.507 443996.7249 390760.2069 328605.6733 312166.9983 157733.1663 133636.3219 477128.6936 391634.0182 214899.7156 222179.7987 293245.1942 263922.1739 226469.3698 281716.6077 293732.1758 282023.157 193495.8423 118043.3734 125814.1473 302905.87 233277.5735 310119.7151 196698.3158 324479.3126 334348.7704 328708.2097 306289.8355 365089.2834 260749.9049 331501.5974 270244.7208 348707.3081 291276.0718 336665.7747 240596.6045 109062.2992 168978.2543 52295.56222 412478.5782 346362.0865 468131.1924 485.0168_199.6 C18397 Cyanophos 2M-H Unique NA 485.0168 199.6 4 485.036_232.6 292170.2437 0 0 0 331215.8276 1185121.511 974657.5683 755120.8862 682814.9425 851556.261 1094988.937 1372972.342 752571.7941 721661.7986 998973.8171 859957.9541 910778.4989 1305882.663 1476220.949 1057564.822 1135921.754 941145.0556 1106268.78 582035.4602 629111.1434 560458.1837 1374419.584 868732.602 1386030.867 448006.8475 1622002.744 2009393.956 1035743.56 1479093.655 1535510.904 531633.4687 997410.5373 773647.8274 2263288.765 2014930.09 1542248.593 1207805.402 1332315.839 822675.0583 1447724.271 1763429.203 0 0 0 0 0 0 147474.8274 301302.9483 1527434.393 1144906.82 348004.336 1050610.709 1352719.34 1052062.907 1047120.907 1274936.976 1181233.205 897794.4522 788152.9872 698415.5435 820462.6772 1110314.328 1038858.906 775057.2601 1463384.13 1394507.982 1833185.132 1798795.315 727242.6707 1795774.198 1148199.677 892927.8519 759945.3442 1088185.713 1366853.773 1011587.125 1970195.192 1167881.42 948022.7378 1129830.794 452600.9558 1458829.986 1775583.959 2105532.283 908380.273 1834992.916 822250.5557 775871.5772 0 0 0 0 0 0 100875.4578 135750.9212 1015060.924 952735.8844 783357.5179 1451595.64 1434928.118 1090132.898 1425452.279 855647.1012 1724472.968 1360184.241 494233.4242 1547828.085 835286.6671 1306096.952 1818241.236 1449163.937 1740473.351 1084788.377 2052365.578 726569.5525 802699.9479 1333770.848 753979.4176 888071.448 845318.4546 1638464.686 843703.9087 791483.1952 1619568.78 1298676.888 1622487.952 916394.1281 1275231.379 825021.5576 898444.2175 1132232.872 1547748.311 969216.6782 1633376.43 185320.7296 0 0 425251.1187 0 0 0 88644.35085 288541.4561 709308.4686 1005881.895 1149422.052 1246359.18 1213503.339 1088390.685 423982.0159 475930.2092 879435.3765 787928.7304 1076939.782 1256348.243 1278280.692 770391.5115 406619.5935 1258048.694 1207892.511 1988726.034 1119068.506 1138883.628 1287324.328 1509747.288 952503.0758 1385607.112 2387653.892 1181658.474 2041055.034 384609.8045 1947061.006 1455649.515 523393.0001 957558.6476 1077232.843 996226.8176 1304365.25 2414618.329 994586.0198 0 0 0 0 485.036_232.6 - - - - - 485.036 232.6 4 485.088_45 2000518.381 864285.0562 507516.1652 635954.216 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 591824.9116 369387.0562 878917.0697 448098.3468 671830.6724 1101162.514 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 884157.1977 729901.0186 889735.2213 616520.4363 815730.9033 677626.0144 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 799776.7788 672981.3052 713130.5695 784639.8976 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 673207.5026 549534.3502 804768.9041 1702924.428 485.088_45 C09803;C16408;C17449;C17675 Neoastilbin;(2S3S)-Taxifolin 3-rhamnoside;23446-Peptahydroxychalcone 4-O-glucoside;PHC 4-O-glucoside;23446-Pentahydroxychalcone 4-O-beta-D-glucoside;Astilbin;Neocarthamin M+Cl;M+Cl;M+Cl;M+Cl Multiple NA;NA;InChIKey=ZROGCCBNZBKLEL-MPRHSVQHSA-N;NA 485.088 45 4;4;4;4 485.1413_43.3 0 0 0 0 0 0 2291843.911 0 12686328.5 6638189.001 0 0 0 0 0 7658674.53 0 1991834.537 0 0 0 8528060.12 4215770.928 0 0 0 7912445.136 2098298.718 0 0 16734402.32 0 4942199.536 0 5379162.873 7167052.103 12014867.47 7369604.814 11073536.92 0 27845616.38 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10514310.54 0 0 1346029.912 6572091.905 16870606.83 8407040.052 0 10557390.42 0 8292088.413 5052376.251 0 3535315.155 0 0 0 559188.6056 8086684.918 5469031.416 0 0 10836997.52 0 0 0 10526303.8 0 0 25231874.23 11397443.28 8539872.956 13377807.34 0 0 0 0 0 0 0 0 0 0 0 0 7086653.683 0 14897954 18021346.77 18416761.48 6878998.774 0 3476074.044 0 0 7008359.559 0 6376342.858 7569237.227 0 0 23036903.2 0 0 0 19984729.11 247649.4747 0 2984960.467 4945495.307 4987618.032 16987100.9 0 7258996.859 6038730.496 8407914.487 9036112.803 0 13806645.24 0 8915620.935 2319029.279 11497880.53 0 0 0 0 0 0 0 0 0 0 0 0 5108560.612 0 0 16014787.24 0 4978402.606 0 9439013.29 0 5083293.985 0 4096086.566 4689068.656 0 2575914.398 0 0 8286564.849 0 14319136.95 11016974.55 0 0 0 0 23712102.27 18163420.95 2261536.32 7995998.099 6564241.549 6030099.806 8188314.362 8981541.128 0 0 0 0 0 0 485.1413_43.3 C01315;C06717;C12412 (S)-N-3-(34-Methylenedioxyphenyl)-2-(acetylthio)methyl-1-oxoprolylglycine benzyl ester;Mycothiol;Aquayamycin M-H;M-H;M-H Multiple NA;NA;NA 485.1413 43.3 2;2;2 485.1853_140.9 0 128926.7731 1512552.203 1396717.163 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 0 0 0 0 0 0 0 0 0 0 1587742.983 1616607.46 67662.49635 51054.49502 1595522.625 1611472.215 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 1917292.051 1942240.423 71130.23583 84000.47731 1756113.485 1749629.501 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1780528.98 1856026.79 0 331251.7907 1874862.694 1929781.619 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 2225982.263 2202927.061 399388.6289 277184.0964 485.1853_140.9 C08779;C11608 Rutaevin;Nafenopin glucuronide M-H;M-H Multiple NA;NA 485.1853 140.9 3;3 485.2089_244 0 0 0 0 0 0 0 0 294817.8592 123304.1361 199262.5801 215517.8256 274939.872 129078.5465 258989.8854 162889.6813 282439.5977 290379.4119 167062.9542 276895.8834 336198.2369 215174.4444 0 787620.8961 335690.5933 320598.6393 215855.0399 199943.456 164044.2831 285336.6137 178742.6803 251950.7109 189849.4503 257588.8901 231580.217 181629.6052 259782.6054 0 184837.6265 228617.4679 311079.5518 194942.4242 151914.9379 667633.6943 324407.2273 364467.059 1594283.459 0 0 0 0 0 0 0 56567.18526 333091.6695 197712.224 110036.6259 238666.8279 126128.9522 220685.8506 764636.7187 890832.2403 189097.4462 343229.4843 90439.0824 287533.1468 359136.081 299696.1864 186919.7051 495220.9806 132279.556 417699.9369 432073.931 329334.2957 193146.3014 187155.1222 223310.2464 62836.56047 253172.8787 385845.559 172999.2742 229734.2635 189785.6293 123704.103 120818.5164 372590.4604 367105.1889 200074.1005 130434.2155 261533.1085 354099.3242 346335.8741 605122.5036 0 0 0 0 0 0 0 0 0 0 215465.4547 271484.0101 0 0 249781.1235 359362.5072 261573.1557 323942.4377 127108.5692 309685.4973 361715.7915 366239.7026 291210.0411 405814.0196 340979.3461 434145.243 234305.984 242075.688 421133.0788 511899.3022 287893.6982 174450.8988 181776.0398 165344.6067 0 363167.8693 358899.0986 445315.8534 144936.5098 526982.0666 190871.2178 433537.3515 339281.7922 190242.0646 261593.4509 273595.2008 299587.6365 282567.3992 0 0 0 0 0 0 0 0 0 0 297132.99 178067.5538 116670.8559 172054.0998 257458.658 0 182399.7219 209107.8104 163988.196 150299.0875 289962.0979 209515.7639 208219.7046 184647.2962 238060.9619 142925.2859 102683.9123 139064.9829 379721.1744 488355.1035 268048.3742 547123.2696 306512.0296 370643.9878 143118.6526 1144797.973 625374.8913 378626.0156 0 209884.5419 337537.5952 323707.8563 298346.6801 214717.3289 236845.5139 125132.7847 613321.2383 511804.7115 0 485.2089_244 - - - - - 485.2089 244 4 485.2284_91.3 426894.7787 311332.4292 231471.0944 205240.4726 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237667.7352 240660.3929 286341.4945 247883.875 230298.5148 178257.015 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 315792.5115 282670.2218 255889.0577 200963.3793 269626.7395 217753.1995 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228354.7279 163671.8794 275627.2538 216814.5534 213170.4317 236795.2108 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 0 0 0 0 0 0 0 0 0 0 0 0 270929.2139 183755.1832 262945.7056 490476.0577 485.2284_91.3 C09697 Laserpitin M+Cl Unique NA 485.2284 91.3 2 485.2623_194 101167.7458 569988.079 590329.36 631307.4261 83952.24007 85889.30648 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 54388.20433 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 51591.9033 582264.6273 553585.3355 587514.2427 489366.6263 774531.5204 718165.4869 107235.9157 106924.3815 0 0 0 0 0 0 0 0 0 288892.6125 0 0 0 36511.76626 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187186.7221 0 0 0 0 90873.9794 0 637860.1874 627319.1843 382531.7365 413148.2725 422577.4407 552701.5919 116282.046 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181659.0814 0 0 0 0 135746.6015 430943.4112 635822.8466 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204377.8516 156063.4557 400397.3055 427742.7081 420564.364 558389.1486 647272.0313 625057.4862 275653.3096 322244.4477 224095.8193 290766.7891 215989.8611 155884.4056 0 0 0 0 0 0 0 0 0 72843.78987 125378.231 0 247473.9989 347184.3312 606377.3769 0 0 0 0 0 0 0 0 0 0 127015.6612 0 0 0 0 0 235491.8238 83637.83076 692100.8109 621374.8372 596480.3085 28244.41655 485.2623_194 C09940 Chaksine M+Cl Unique NA 485.2623 194 4 485.2764_177.4 365534.0709 59856.24861 93808.6354 159049.4794 166729.7072 218329.7194 220213.0283 160234.059 202878.3385 125661.8889 196741.7759 147658.3082 262597.8864 1492320.622 148762.7638 173579.4332 154011.088 162139.1664 177046.5676 129373.5195 116560.5385 130471.1017 146171.8885 429288.9861 165745.1432 140143.729 164757.7316 171409.013 113932.3505 850164.3351 128983.5037 429822.3611 291646.6004 133729.4814 194746.9217 746104.5478 197848.9808 151344.0163 127759.8439 1683020.965 122159.7984 168843.0783 156209.0018 151566.5178 179262.1558 198678.6972 75409.1593 64146.81508 278929.945 69023.94932 228134.8781 163112.5693 239107.5534 153023.114 1098843.163 168793.063 302153.0865 50902.71277 131677.8392 153534.6773 125083.6697 0 237682.7902 621361.9044 133545.1641 148655.5534 674925.196 425303.259 277678.948 124519.7604 0 56366.68436 186231.4221 0 292664.1827 145299.6983 202958.8272 354519.0822 27207.57801 228824.8937 244782.8125 445450.7619 214606.7659 145606.1604 0 59685.42132 59777.26478 212579.5478 72102.84639 0 218162.9634 1151587.002 168673.1431 141739.6938 96756.86486 77436.90471 514904.8742 327204.3962 0 117238.0138 117642.2651 254386.5732 230133.6851 334220.731 116002.2537 0 315171.0723 138980.4903 0 350164.0087 0 74992.10768 301277.5351 309454.5862 0 203947.183 180342.3021 0 322129.344 128509.3951 705576.5099 536995.4934 294415.1225 129781.3078 135963.3951 0 0 135302.7892 0 154315.7476 0 0 136860.6358 0 318881.6393 286459.3689 319472.1311 259286.8879 0 151423.5431 333310.3439 240378.0051 0 592496.2415 160515.9112 166198.997 0 0 287291.6943 142215.5389 156142.022 0 167331.1091 173757.1578 0 0 644987.832 957833.3555 0 0 41722.24566 0 352699.0319 1066925.112 662698.1548 0 0 0 0 0 0 0 0 681592.482 0 117455.5385 0 0 0 0 0 0 158687.5086 177427.0801 125739.8845 199179.476 0 0 1239125.285 59399.09949 295269.9064 485.2764_177.4 - - - - - 485.2764 177.4 4 485.2841_56.3 639306.341 1623802.275 869113.7844 816547.1882 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 744919.605 778920.3865 1728066.871 1430316.029 822679.1109 839845.3204 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 636771.7648 814431.6484 1232750.756 1121628.931 760627.1067 702984.4038 1852350.716 176959.875 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 489394.4674 505835.7435 1016111.037 933296.5861 635509.3088 643678.817 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 647505.8995 622299.1424 979076.5445 536866.0235 485.2841_56.3 C00477;C08835;C16496 Ecdysone;Ponasterone A;3-Epiecdysone M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;NA 485.2841 56.3 4;4;4 485.345_258 208841.329 694684.0762 455451.3336 547441.8461 1084153.777 1297855.849 1612106.031 1681713.292 1499859.158 1985102.14 1366631.72 1499216.907 1929870.911 1820384.553 1786908.127 1820458.095 1683231.576 2005506.447 1823237.805 1765430.238 1778651.382 1549843.683 1814726.79 1852110.856 2184762.462 1348373.498 2000174.123 1732106.934 2019747.904 1619441.454 1796586.106 1764441.413 1917351.973 1642539.421 1728786.12 1628322.119 2143397.216 1122172.977 511357.5953 341728.2315 401759.3072 615186.6216 630183.769 517769.7552 870926.3842 722655.2151 548183.7346 295588.0482 335166.0764 1397537.235 0 0 763372.2568 1044252.871 598631.4083 750973.0491 350651.1546 1355886.886 1467276.928 1360146.258 1518537.611 1515336.395 1585714.102 1431197.641 1472714.815 1413578.418 804758.4852 1163840.142 1254298.86 1381407.455 1510158.171 1248649.23 1357958.621 1562999.124 1399639.618 919855.6966 1559299.755 1061475.912 1347618.333 1625012.993 999824.2341 1527017.349 1523636.153 1043691.753 1424594.054 1291666.434 1443059.133 1690635.404 1430891.728 1108741.344 1539228.218 1581013.414 1644988.132 1635795.712 1122202.609 3881916.202 0 1068246.894 1849522.155 644235.3549 1056496.414 1238743.276 1076718.228 757844.0446 1393123.065 1227891.861 1709852.413 1995916.391 1322603.908 466572.0975 1575284.607 1603157.105 1429068.901 1363404.105 1230925.404 1390614.757 960931.6603 1656915.577 1549873.564 1549433.156 1648603.54 1962213.532 1556671.542 642844.0973 889280.6581 1064171.757 1785818.237 1223879.357 655670.6939 874134.6411 1242103.304 1708838.93 925148.0794 706851.3198 1610906.425 1503401.317 1813721.313 1556478.216 1347167.176 948714.6328 1660551.292 1361028.955 689256.1765 2311809.801 1153481.029 2650866.588 0 0 1513597.733 1421174.931 1305952.851 1330151.908 1554794.959 1737000.159 1628672.054 1494891.298 1865151.536 1798323.249 1357389.062 1750557.039 1525121.356 1608001.919 1564067.224 1407881.738 1522961.954 1845004.845 1736075.487 2000056.203 1885040.042 731159.7064 1086297.449 878232.0828 612764.1503 741771.2322 874427.684 658408.4873 581971.9411 671273.14 909792.5597 1112470.817 560851.8491 735887.2054 547864.3915 572450.9231 653115.1031 1172978.482 1383089.68 0 0 0 0 485.345_258 C15802 6-Deoxocastasterone M+Cl Unique InChIKey=VXBLCLVRWCLEOX-BFYSZXNBSA-N 485.345 258 4 485.6577_35.6 2045110.404 0 0 0 1179546.998 1062626.893 477625.3558 1037314.15 1608792.068 1167843.461 1421766.696 286024.2402 1199746.323 1108452.315 1118604.952 1517243.028 1299798.744 1138394.293 2188597.707 245967.5881 1807248.344 2052338.623 447960.1525 872462.448 1746307.333 1555671.476 1359011.815 1482829.528 1148247.033 449170.4348 903418.3431 1105095.482 1642681.353 1665455.505 1512040.574 1148599.73 345584.1415 485524.113 442139.2708 1047148.945 1114495.79 1491270.79 2051841.327 1658711.813 1240601.548 1205781.515 0 0 0 0 0 0 811669.9779 700480.2912 1624009.478 821472.8051 992554.9878 1143739.391 1166884.665 772562.5121 0 764018.8085 1794214.006 1856282.728 968382.7976 737957.3997 786627.1692 936330.476 2086368.237 1000054.717 800949.4083 1229937.657 574207.3471 574301.3816 1797893.931 2981093.236 1226261.144 607969.3477 521269.9905 1574784.884 547559.7687 536525.3245 1200090.561 1487245.826 1435440.721 1177210.972 1242349.781 1733597.38 872098.7475 813203.742 592606.1192 1478532.818 2063911.27 1596800.465 0 0 0 0 0 0 617132.1096 558909.4236 929477.4355 1636043.77 1479976.427 919608.7557 1034718.203 1077472.01 1288277.499 1273900.107 1889785.659 0 1563692.057 1069007.973 733248.1984 1026467.33 761980.8237 1213601.451 959201.5566 931271.9448 603152.9993 408362.0624 959213.0563 660062.0584 1623669.004 3357644.133 777043.4273 2320541.678 2380457.48 1767993.221 1140681.766 968572.9457 1700403.773 0 2292948.081 646232.7243 978540.9153 850707.7852 940837.9869 967754.7863 1332187.164 1460158.57 0 0 0 0 0 0 493643.2043 539940.0737 1209559.662 371858.7961 1093106.159 391530.3979 881973.6958 1371944.291 782272.8417 252204.7995 769120.7283 1345220.354 1069134.559 2193896.595 641439.0823 1109542.481 508304.1288 1969597.388 749798.7767 512516.8364 189837.3513 1310770.628 1991243.514 1148608.695 637591.1422 1917936.29 1383454.951 1035469.31 1761593.083 1120055.394 1439650.935 1437788.735 1252769.011 1182491.764 1395524.465 2659649.811 1400580.169 1742289.987 1583512.395 0 0 0 2390998.837 485.6577_35.6 - - - - - 485.6577 35.6 4 485.7663_31.7 2018737.107 2071209.652 2873945.799 1065954.609 2139157.604 5666719.675 3232268.135 4340454.668 2080914.97 1591376.174 3074099.788 2045718.892 3199145.455 2819418.056 3243028.676 3188542.531 3744470.656 4495239.609 3891645.125 2722449.696 3237848.108 3241793.737 2939265.282 2312273.909 2839011.659 3294767.082 3707119.286 3433965.147 2731135.539 1633223.696 3235614.819 3163730.663 2193957.033 3507956.498 4361377.779 1628856.563 2472415.234 1439145.931 3791705.761 2425075.159 2121572.727 1883662.113 3584880.504 1770252.818 1750332.932 2929814.751 645909.7122 3834151.254 1313045.042 6248476.533 725501.2448 2894075.356 4279344.911 3715357.486 3165005.523 4438508.086 3071881.664 3277212.131 3276621.254 3311436.186 3501139.213 3031504.537 1036007.25 2173893.621 3366053.517 2835916.766 3735773.25 2868356.791 3958429.546 2479644.574 4414438.001 3457151.82 3395451.048 2618076.213 3729748.027 2146135.328 3491631.573 3661956.105 2253967.966 2913732.962 3963195.381 3767127.946 2690002.12 2082632.658 3599240.552 2483166.117 4185863.383 3089682.226 3452920.794 3769172.603 3048155.384 3022411.866 1617494.255 777386.3074 425572.4969 617334.9683 0 1217664.949 706589.9732 247814.2315 3868008.618 3656299.964 2332257.971 4136118.149 2582227.571 2574748.071 3096943.027 3915531.965 4291438.131 1773651.39 2652445.759 4698661.045 939869.7294 3531895.702 3660695.108 4360549.456 4243842.62 3619437.767 3214921.877 2212042.775 3599004.763 3666673.897 3046457.75 3045116.445 3224700.193 2525124.446 3835357.027 2894860.824 1583287.297 2355155.659 2353177.45 4530935.426 2171674.013 4606631.209 2451549.045 2568600.183 4665759.216 4192268.789 2741101.15 2740413.982 995988.0575 1544032.578 1052329.338 291793.1372 1972607.233 3651111.254 928086.8141 2930149.962 4014434.557 3919995.818 1634390.238 4911235.204 3776608.517 3343837.316 1852915.281 2598127.429 1579870.689 3466935.461 2029572.351 2346113.723 3928197.713 2209231.89 3240999.049 2867653.686 2810921.846 2770280.444 2889448.26 3710238.726 2754214.057 1964896.199 2059368.748 1124580.962 3623918.577 1599196.434 4174289.435 3411233.258 2312099.088 1835483.247 3332634.693 2338408.173 3903902.242 2823905.247 2692489.834 2069059.331 2486930.067 2111723.061 1657645.614 1917842.045 3463819.709 5513568.945 2671937.866 485.7663_31.7 - - - - - 485.7663 31.7 4 485.8262_152.8 0 0 0 0 0 0 0 66075.6462 0 0 154118.1248 87080.50683 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84972.9054 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 107408.3995 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 205844.0803 0 0 0 0 0 69009.56485 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 79098.8666 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212392.7099 0 0 88631.93483 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 485.8262_152.8 - - - - - 485.8262 152.8 4 485.9117_38.1 0 3474646.466 604815.5825 305741.9573 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2678679.338 490018.2755 2334279.15 2482403.002 700063.2998 348327.4345 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2937270.559 1692324.906 2647488.623 1839538.143 768331.241 684303.6235 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3329148.071 1493477.992 2385702.869 1629395.075 882217.2797 745156.4408 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3666342.305 1813309.165 1976170.797 0 485.9117_38.1 - - - - - 485.9117 38.1 4 486.1436_43.6 0 0 0 0 0 0 366589.0323 0 3364565.37 1081006.637 0 0 0 0 0 1420076.651 0 0 0 0 1046405.846 1945398.484 560194.282 0 0 0 1609018.487 0 0 0 3957640.434 0 913076.5395 0 971609.9877 1320135.777 2522124.607 1485229.636 2437983.874 0 6826086.958 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2377265.311 0 0 74930.71254 1366678.614 4108304.085 1903756.004 0 2550642.799 0 1763656.86 1046027.908 0 582673.194 0 0 0 0 1793751.64 1139674.604 0 0 2430562.301 0 0 0 2194750.829 0 0 6466837.257 2485170.758 1812460.722 3218318.572 0 0 0 0 0 0 0 0 0 0 0 0 1591912.887 0 3553345.134 4372799.286 5721882.404 1531051.028 0 588292.8931 0 0 1567151.878 0 1481974.307 1724973.364 0 0 5596266.176 0 0 0 4793263.41 0 0 529507.8789 1107600.405 1042376.077 3949500.833 0 1644114.825 1319608.197 1878842.651 2041951.953 0 3494605.519 0 2024544.114 436339.0345 2717619.79 0 0 0 0 0 0 0 0 0 0 0 0 1115228.547 0 0 3963562.24 0 1017293.47 0 2295918.312 0 1029555.603 0 680702.5683 1003322.89 0 446905.9657 0 0 1748075.082 0 3354059.425 2643771.227 0 0 0 0 6029584.292 6548414.468 474984.1637 1720999.535 1535913.029 1228920.753 1873500.796 1971963.774 0 0 0 0 0 0 486.1436_43.6 C01315;C06717;C12412 (S)-N-3-(34-Methylenedioxyphenyl)-2-(acetylthio)methyl-1-oxoprolylglycine benzyl ester;Mycothiol;Aquayamycin M_[-0];M_[-0];M_[-0] Multiple NA;NA;NA 486.1436 43.6 2;2;2 486.27_189.7 0 140319.1075 167129.3471 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 105234.4579 91284.44593 161534.1512 0 142566.9925 180225.092 0 0 0 0 128632.7074 0 0 0 0 0 86961.61569 0 0 0 0 53641.08717 0 0 0 0 113046.1615 137903.4902 72912.9552 0 111517.5498 95399.11965 0 0 0 95910.52451 0 92585.90992 102196.9209 69062.63883 0 28174.97994 88392.85376 71640.1425 145882.913 102632.7839 151810.9203 120126.2304 0 164730.7033 0 0 0 0 0 0 0 0 0 64944.77043 95000.61909 71454.97615 221459.8266 121913.1308 88883.62433 86214.91867 189033.5997 128468.4276 97965.94258 249607.7474 82420.43295 116312.6529 128944.1274 164177.966 186007.585 186660.2297 74444.23421 227162.6677 102020.7169 69785.5392 103171.7137 64309.86295 88748.13751 82897.41494 76070.93084 91958.36303 70749.76085 77991.03977 76676.56119 128161.1247 79621.36932 65646.5665 148916.4658 183444.4479 201940.3219 250653.603 47092.35197 88500.02994 0 0 103443.9806 98649.64539 0 45534.48183 45262.49337 134038.8607 164540.9007 147132.2492 73839.34974 71134.19724 437982.8416 227700.5968 82786.47766 70135.74802 104128.3297 115345.5954 119953.6942 115718.902 149409.892 90003.27528 77391.4607 208520.1983 220862.3871 51028.45422 64489.17301 99535.5189 152906.688 149477.9933 112347.4681 49144.40945 177791.2002 77949.0579 154183.9358 79744.70989 248776.4366 189713.6623 74933.27984 61252.82995 115230.518 103960.717 80803.75542 58018.98858 128914.1645 137015.1678 0 486.27_189.7 - - - - - 486.27 189.7 4 486.2777_56.3 764237.5184 1601829.543 925781.1193 900665.7699 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224656.9445 0 0 0 0 0 210607.0716 0 231787.9128 0 0 0 303592.8081 0 0 0 0 0 0 0 0 0 0 916296.6978 1005460.756 1718189.512 1390395.807 919735.8363 814071.3002 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 827761.796 868852.3812 1345751.779 1453332.674 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0 128985.5047 0 0 0 0 105115.9962 0 0 0 0 486.8952_193.9 C18945 Thicyofen 2M-H Unique NA 486.8952 193.9 4 486.9175_27 5577620.838 3619907.535 1566049.615 2346421.314 6786528.093 6557202.32 3533807.572 8824500.781 5823070.885 5673295.071 9220513.089 9079329.699 4592182.518 6170613.383 10432017.01 11108864.57 15820846.48 11825387.27 10289283.27 9424451.245 12596734.95 6521734.964 7106953.478 6474612.694 6077187.523 6382206.618 5309735.839 10716504.66 6943046.174 3513360.841 4080136.821 4537331.859 9500427.824 8845908.533 5926875.716 5021061.806 8772531.759 6602348.92 3963691.524 4346582.998 4079604.537 5435786.498 11783455.2 7399507.539 6386094.062 6949485.501 2191564.838 1736919.687 5418146.383 9472654.839 3153763.893 3149059.279 6156752.077 5904124.421 7974841.386 18182659.64 10654909.71 7654272.821 5592210.523 11195404.56 9691219.367 5770712.905 9581013.398 5926254.845 5907091.518 5463509.698 5949229.973 9379343.45 7038080.781 5180808.466 3231787.565 4928281.587 5689388.913 5658946.666 3633545.416 9213429.582 6569292.559 6163363.858 5576999.274 4104335.504 3372233.72 4307323.15 7598682.917 4457517.326 8922065.074 4440886.084 4866483.01 3584354.091 5067455.622 6543281.967 7521909.082 14566104.18 7806071.327 7598034.703 2933520.593 2803421.044 7545809.434 6230241.576 3762220.281 3606911.606 5295666.266 5014088.371 8291551.098 6148499.544 7372532.138 4080643.411 4533932.846 3555403.321 4401263.924 7146815.187 12109832.72 13327157.14 4285670.026 12277323.54 4848281.226 8338913.829 9289187.719 6105374.378 5328161.025 6567879.41 4936425.456 5229577.587 6740481.445 8040716.918 17162908.35 12864155.24 4079812.803 6765460.499 6941994.118 14935258.32 5925133.434 8507747.718 6873378.995 3764794.76 4961904.808 5623008.057 6046885.931 5153568.402 6288693.217 4405894.18 6515214.887 5837444.588 3616432.56 3515740.008 5855076.366 5566028.961 3007566.809 3196651.939 4955514.841 4672905.816 7126264.982 3644664.304 4715199.082 4520017.185 6375038.248 4425532.366 3050706.155 9531196.805 15951013.7 6546315.806 4856348.361 7370892.242 6046816.523 8192030.507 6801582.321 6865060.664 11608734.49 4551458.704 4733961.089 6322529.092 15785294.38 6551150.592 8030824.473 13989880.39 8771165.72 4517443.585 10500735.72 8195392.44 4281257.33 10942478.4 6504847.857 6427450.729 7035999.855 7246156.515 3856930.323 6495068.956 6091500.418 3154152.992 2867550.719 5767903.905 7452282.619 486.9175_27 - - - - - 486.9175 27 4 487.0148_198.4 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 460656.0689 0 0 76418.00624 0 0 67989.12662 0 0 0 0 0 0 0 77804.41422 0 0 98282.26346 0 102128.2264 0 54664.84867 0 0 0 0 0 0 96465.14949 66987.89382 0 0 57597.85743 0 0 0 0 0 73265.35857 58252.65522 0 0 0 0 0 0 0 0 23088.81367 26346.25828 0 43374.89839 0 274274.0477 0 0 118830.6851 0 2269.257066 0 0 0 0 0 0 21060.53181 0 0 0 0 0 33351.07066 105731.7731 0 0 0 0 0 0 0 0 99900.59881 0 0 0 120120.8161 0 0 99613.17722 0 0 0 0 0 0 0 112061.031 0 126934.4704 148715.3063 73809.11051 64184.53728 97016.73557 234554.162 268014.7988 292541.1301 134020.0385 0 135164.1129 0 0 0 195064.0075 55001.26338 0 0 0 51322.66767 0 0 0 0 38343.27556 164015.8856 19000.2055 316955.1307 0 0 173688.6006 36158.48989 42449.95522 81601.46555 132644.4589 0 0 292061.6006 0 0 0 487.0148_198.4 - - - - - 487.0148 198.4 4 487.1315_75.4 0 938894.4879 3107165.552 2941408.384 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 0 0 0 0 0 0 0 0 0 0 2226912.345 2581814.116 1070698.638 547553.4211 2581377.963 2457693.184 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 2844605.017 2715813.293 473391.6373 695683.4692 2843752.325 2672575.322 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 2519232.821 2540097.385 650840.0168 526021.0811 2594817.555 2503180.813 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 2305357.509 2183650.017 309220.5548 0 487.1315_75.4 - - - - - 487.1315 75.4 4 487.2074_229.4 0 0 0 0 0 340879.5954 389512.8369 516686.9168 126737.399 228045.4092 175547.4758 257983.4136 324793.4903 325611.2427 215779.1231 276668.9085 238227.46 186019.7253 258604.5511 194880.0874 254574.2421 233990.4988 317064.1063 418145.3895 0 112762.9845 366648.8337 367369.7548 316219.7844 332776.7613 485946.8066 244799.001 284930.8648 219205.1219 172467.767 512732.4787 200478.5917 201628.759 364732.8723 347574.8326 380040.4889 256905.2793 282040.0953 293745.4683 215861.784 148394.5531 1434520.414 0 0 0 0 0 0 0 149347.0967 399791.2027 357449.3868 291551.3548 221876.7938 312244.1984 172984.2435 283256.3123 293459.6729 321972.0014 145941.2018 140012.8462 270906.4966 477625.4441 303053.5463 292695.8443 231010.866 100603.8743 173147.1793 147916.4847 324876.5555 212606.6434 148106.6362 447396.0232 258178.5267 193088.3697 285508.7651 219267.3147 213125.173 297055.003 226820.7308 236063.6656 172122.2953 142485.889 399001.9489 243627.4666 306575.8239 208128.2372 308303.6593 203818.1382 1643230.39 0 0 0 0 0 0 0 0 216519.9638 219501.3159 149076.2629 264859.7556 167751.7875 170700.5008 145182.3837 199782.7091 278131.8556 165590.1457 169910.0294 172583.3527 372357.7479 216173.5163 292664.97 323105.7691 372022.86 404049.0218 268009.0617 295802.0365 393845.9908 334295.1044 200892.7689 364052.5282 374991.9726 379334.9755 155175.6423 283048.7577 369426.3739 259110.5635 248928.6117 159726.0377 469347.4002 72871.07884 297117.109 573038.2103 240308.2235 153156.7953 142002.4787 1512930.819 0 461402.5676 0 0 0 0 0 126826.848 270211.8198 165863.4183 179905.4718 114205.1717 218291.9765 229836.3453 285582.2255 313449.8895 371269.4026 85606.70547 146213.7213 333744.9894 280488.205 180195.2896 227347.4949 219942.0485 127686.2401 194281.5152 491746.4969 372417.6309 294436.761 53414.84187 243737.2936 788991.5999 771491.61 438075.9675 366167.7747 345844.6992 365714.5203 247747.6262 426808.4104 345077.5777 220669.1697 309455.2625 245749.8219 243595.6976 345918.3193 310492.079 1105238.298 183628.4405 487.2074_229.4 - - - - - 487.2074 229.4 4 487.2706_116 1917962.884 2768257.31 1907088.375 1590133.206 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 0 0 0 2228006.817 2140012.814 2859415.58 2286583.084 2148264.255 1514155.69 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 2565778.688 2149837.549 2492639.535 2381200.691 2505140.254 1883919.7 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 2142881.927 1965471.215 2195687.79 2188577.023 1365263.557 1844906.619 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 2582324.496 2375674.851 2952054.583 2672936.814 487.2706_116 C13358 Hydrocortisone butyrate propionate;Hydrocortisone buteprate;Hydrocortisone probutate M-H Unique NA 487.2706 116 3 487.2812_56.9 329242.4743 505077.7433 128807.4022 110204.4546 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88965.62489 0 0 0 0 0 108264.3672 144770.1952 481966.7781 308018.5098 138991.2347 134866.5753 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 82741.06463 0 0 0 0 0 0 0 0 0 0 0 0 0 95562.43124 152783.8264 330399.0084 248307.2896 171754.3212 146736.602 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 128175.1164 126693.4536 224563.1149 322536.2331 126578.1955 171231.172 0 0 0 723983.9555 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114336.3277 76883.92082 316124.9826 147014.1407 487.2812_56.9 C09917;C10351 Arnebinol;Geranylbenzoquinone 2M-H;2M-H Multiple NA;NA 487.2812 56.9 4;4 487.2868_224.6 0 0 0 0 0 0 0 0 93550.30334 0 118432.8628 90640.05262 0 96351.69321 147504.5074 97581.70856 122229.7122 181427.9415 104265.802 86363.24289 148912.5906 86163.29058 160311.1817 124057.1529 180190.4443 161912.6707 117254.1916 0 205723.8308 121449.2622 0 113449.2058 188476.9619 0 122059.5002 2134238.345 139827.7602 112819.4214 81353.67994 0 0 0 0 0 0 130905.8469 260742.7949 244840.133 0 0 554173.3272 147963.1061 0 0 0 0 182024.2302 83604.27508 45312.05473 150385.9433 75029.65977 166453.916 76545.61938 91126.86239 58980.67406 56475.14359 78254.44663 138348.9542 140548.1949 199943.4324 141369.6312 117839.7795 282883.0116 180631.1863 94731.63846 44740.44702 67534.30378 78255.9456 108124.9467 191082.014 46766.55652 178075.9399 159547.1561 134743.1789 213262.7915 137590.7246 126702.1973 110643.7181 134990.0095 173400.1489 179389.0387 88698.27911 338951.0326 315590.0651 917542.9495 659499.043 0 0 760335.8346 438095.6995 0 0 0 0 0 58602.77508 120234.9675 69629.13907 122925.8675 0 0 0 90180.70497 0 771636.5195 133722.3128 237944.2011 666582.8487 0 89644.83633 503913.2632 275045.6532 153337.7813 187273.2899 0 129689.6124 0 378034.0097 105918.881 173765.8723 83546.51741 79022.95888 225041.3845 225111.9415 0 263633.0502 0 179495.5915 115946.1937 352999.638 199597.052 1188644.506 667466.3325 578523.087 0 0 95189.82968 154887.1947 0 0 0 30811.84253 128612.2213 158025.2829 0 83235.52894 121867.6233 0 59666.6174 1051790.904 308736.1922 117722.1477 289268.273 443176.5814 105422.9897 93613.37172 71802.44559 209735.89 268597.9593 0 0 0 33926.34114 76313.2227 0 0 206915.4748 0 64070.45509 0 104914.1288 85546.40918 226031.5722 399570.4555 91380.44943 520897.2846 284147.0874 437103.0507 490288.3436 166888.0007 0 487.2868_224.6 C09917;C10351 Arnebinol;Geranylbenzoquinone 2M-H;2M-H Multiple NA;NA 487.2868 224.6 4;4 487.3249_125.5 1820635.3 1721924.013 1390158.303 1455815.912 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1199208.545 1252227.178 1667055.455 1252560.746 1741342.749 1717307.934 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 1092800.453 1079505.515 1300044.822 1249845.903 1498732.955 1438656.839 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 1094397.267 838961.2231 1325295.858 1275405.078 1265041.389 1279977.45 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 1281798.484 1235146.654 1202969.188 2366476.535 487.3249_125.5 - - - - - 487.3249 125.5 4 487.3603_250.9 3270347.141 1007804.822 1167673.927 0 36545.06122 169274.3233 695359.8736 583750.4609 683120.4063 727641.2674 465279.2445 555011.6593 754057.8048 606440.564 975240.293 769513.2819 420367.4675 600783.2281 605749.4245 591779.8749 553208.7549 380730.152 600759.103 480107.0222 0 0 610950.6173 686784.0708 679901.7159 619031.8556 599869.3783 501273.6699 733162.7879 867558.3572 791562.2827 477965.0261 632272.5145 568821.4918 849019.7818 682379.8998 588817.1786 607351.5099 507789.4572 354281.8946 0 0 0 3308266.771 0 707195.0671 0 0 0 0 853746.9119 1078442.314 718433.8542 743681.4572 430165.5201 631326.2957 731652.7499 751786.1007 267993.4568 0 240147.4098 675928.5196 709163.6984 1092618.985 748670.6075 288335.1193 893438.0306 385489.2681 0 343443.3094 460088.9451 976185.9646 757262.1724 1067218.161 774885.7407 229568.2763 542075.939 644798.2642 292898.4646 491570.4036 428415.243 933592.8292 530872.4443 839595.4916 637482.1062 428734.3099 645667.6641 978353.4389 0 0 2167919.478 0 0 1058202.608 1004793.072 262616.7703 0 855872.0325 514131.1903 529104.1099 816747.4466 410590.5709 550018.122 737230.4665 560063.3115 885868.3188 710857.7241 296226.5512 359463.4106 479963.8792 813555.0139 555007.3534 444610.7615 502216.044 678781.0505 332010.1771 0 0 476628.3458 511532.0629 532666.7556 409868.6357 423179.0142 433528.4937 817514.4022 820992.6345 797904.7775 465674.7078 474325.067 652987.1424 450684.9055 745994.9848 581185.5432 421770.517 712582.9723 218964.6137 0 0 0 0 4214935.751 0 0 1920609.944 0 0 888984.0132 559094.0965 532024.345 410472.7342 768993.8597 667201.4422 255791.5441 578931.5148 456156.1178 571005.5868 462484.0834 582314.3103 362890.2222 435019.2958 0 1615797.867 546844.0659 0 0 656185.6278 385466.3836 378712.9611 940078.8264 332861.3938 575487.8777 671841.9214 328725.4657 491833.2237 883169.5076 566575.0113 508394.754 284756.0782 490903.6503 362540.6 729980.4588 0 0 0 0 1562271.126 0 487.3603_250.9 C14673 Cholesta-57-dien-3beta-ol benzoate;7-Dehydrocholesterol benzoate M-H Unique NA 487.3603 250.9 3 487.4907_20 10055.59791 0 0 0 0 0 73221.01894 42358.16944 10820.19053 44171.14369 13110.91295 429120.3059 738165.807 745404.0156 124340.6841 13560.55109 36190.34158 674500.272 531482.3427 388693.9378 28545.39313 11042.25971 34257.10532 34106.77781 20451.66206 0 415742.135 40199.07526 289776.4788 48353.91508 116177.5335 59063.58931 17431.42344 25762.98975 66062.4961 205482.0981 23890.12893 39447.43769 45538.75741 39698.96129 616183.2188 272723.4724 32583.94788 257231.1833 23581.40755 8888.909747 0 0 0 40557.74952 0 0 645757.3097 54292.80763 119123.3768 72489.64114 102079.6976 207225.241 85166.18511 27307.83159 87513.26185 93455.50104 85837.69367 304799.8602 386822.3297 103765.1666 114042.509 80358.75462 1309419.465 754942.0964 106763.3679 111427.2365 78652.02797 128368.4131 87178.96357 124864.9788 355917.5025 107793.3444 131209.366 117661.2587 108864.6713 113100.7663 655748.693 82657.49205 105007.4283 46566.38244 103587.2431 102109.4001 101192.9918 90266.2722 141400.2218 238411.6591 88941.89193 38086.03893 34893.89809 30618.78227 52467.27115 0 0 0 116955.6081 131122.8076 205938.1583 145412.8731 0 227656.1826 115533.8733 237187.072 102928.8269 0 10449.61132 117866.6552 208900.7328 151418.2612 107219.1063 211598.7694 300986.2758 181803.7698 185585.8688 732815.0537 197824.8246 641985.3348 1276350.737 113855.1228 0 0 91928.56068 581341.3627 0 38842.93582 91140.37961 120988.454 50576.2188 214812.0909 0 193305.5298 186063.9595 168979.7378 193761.8891 136648.4333 62426.93491 0 0 0 0 44750.91685 0 0 128909.0029 85799.92659 105630.7737 113540.2644 1272961.988 126546.5344 106593.2332 133753.0339 127595.9811 124750.7895 409141.8921 126017.5177 140932.6532 72726.45613 678140.1761 97194.13294 110105.5757 37964.79336 131945.3423 113450.2905 58579.27214 102522.0071 55800.16099 91112.49397 111483.1845 87717.00554 84070.6355 59755.65301 227369.2072 147936.8048 143952.1926 117387.489 64276.74865 168608.7773 118258.4813 82102.78289 138298.3964 75888.2364 58170.84285 1457820.853 38864.15912 327656.5166 61847.07975 487.4907_20 - - - - - 487.4907 20 4 487.6551_35.4 1434879.05 0 0 0 637196.9313 664263.801 602932.4375 936216.0877 897516.3091 694487.8367 1303004.665 0 865014.3773 902833.7598 622037.2897 1124162.307 835427.1485 502216.382 1465865.71 479191.4184 1039659.408 958460.2469 0 688814.8167 1167488.992 2120826.327 816699.1033 776991.1812 543920.8018 0 562836.7678 1470216.527 1264064.837 1237324.093 876327.2737 2952902.135 1217019.315 0 0 807837.8654 1441057.59 2291969.402 1406017.119 1979630.233 830689.8711 1197701.765 0 0 0 0 0 0 0 616034.5827 1021507.45 0 0 623896.4484 0 0 0 0 987675.6353 3246545.636 0 0 0 715013.9357 1064318.067 1788056.979 0 794919.8591 0 0 1055099.941 2043815.126 972578.5322 0 0 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143088.5421 0 107298.2824 143114.6881 84290.57929 124305.8765 148428.8719 343705.5161 76189.79899 226144.7243 536838.1846 198684.0228 244535.1992 182251.2331 176428.0185 320517.2419 414464.0692 315265.5635 92060.85723 181148.1968 360263.3166 63455.8577 124910.9124 132891.5843 162626.1747 305596.8376 457732.098 260425.4584 221130.8115 346822.615 115125.3463 379406.7159 437232.3726 236860.1092 418853.3366 92439.97489 107011.9015 100685.784 211471.0733 233063.6216 0 0 0 0 0 0 13758.53544 0 15247.45801 103352.0752 124195.724 197525.7943 329000.1916 479932.5895 457097.9027 114832.3018 139207.5483 230115.775 60628.23402 149477.6293 116625.028 106377.1224 296265.1201 206670.9468 298263.7611 426760.3133 290641.4279 391630.6108 139941.5554 147608.2395 116913.6255 132781.105 285197.04 223986.1659 168048.9289 137889.0598 207218.0466 174342.3194 160095.8648 422017.3029 160569.7857 216472.4924 198202.1453 386608.1899 227312.1655 492816.5216 279684.8585 201844.3033 0 0 0 0 0 0 85855.81049 44702.02825 59136.29724 264084.9742 121608.2628 145421.7798 157450.9736 140772.5131 311880.5271 121831.8639 205641.646 216483.2998 105708.7249 162534.3537 177007.8892 242661.5347 171807.2548 176075.5817 177545.6225 211145.2325 157241.8247 200310.3959 227536.5565 196226.6763 266073.6605 211820.3988 240928.6262 165379.5413 197108.8099 217245.725 561895.7328 177954.9216 437764.1282 214608.05 201191.7114 196952.8345 237024.0602 395489.0682 818875.5674 103226.3437 0 0 0 488.8304_224.5 - - - - - 488.8304 224.5 4 488.8337_116.3 0 0 0 0 187161.0668 0 177444.8718 172311.4487 171089.238 594053.2468 211639.135 208328.6644 147115.1849 385708.1232 232623.6428 169412.4119 165251.7828 225327.3421 113873.6794 206001.6968 138911.0351 178455.3201 172601.6287 199407.3554 181002.6863 325705.2817 176833.0755 223444.2809 157983.8092 202357.8646 190153.3757 193299.0656 165341.255 171188.3828 91832.43263 332385.1226 482716.6925 117218.3498 186429.744 172117.9953 192564.6337 306898.3333 87871.12963 113028.3573 225022.653 213010.5812 0 0 0 0 75822.37286 0 116881.5111 164106.0843 200407.7333 108389.4622 191708.8298 221758.1315 161113.6988 197438.0351 340201.7451 204125.1108 133202.3396 320436.1201 406528.3404 197156.1123 385165.9313 255287.2615 322305.1516 140250.4099 468879.3236 110660.5256 247022.4191 226134.7746 283504.5654 103653.1589 125558.7282 178379.3858 136310.1632 121205.7733 133739.4943 124094.3978 153826.0776 271249.4309 110994.162 151675.4569 314424.6583 219208.4817 300768.9179 54826.79704 149858.1391 164850.0936 334559.6189 214452.8275 0 0 0 0 0 142440.756 90665.77879 59329.39441 142737.2452 101111.9613 79558.01919 148966.4528 218590.571 316386.2567 230657.7874 126079.7773 168053.3085 170927.9709 233777.4898 167079.0195 269373.8006 295429.619 171330.9118 395038.23 210701.395 216807.0011 343343.1303 256774.1706 110939.5181 310485.5202 351708.7901 256246.7011 199973.4011 188039.3653 110683.972 278232.3215 85607.69559 298624.7183 238147.4215 137005.2247 186345.0975 245540.0285 248911.2599 256060.6808 286589.3293 334767.9658 242976.8419 352932.7542 0 0 0 0 0 0 26492.99591 0 42312.8632 286084.4728 192451.4172 341274.6643 191589.6523 283346.1824 288184.6076 126620.0279 266653.484 377399.5812 207167.9936 353920.0891 256493.9329 304954.9457 265994.074 262740.9379 369024.688 255213.7571 204951.0481 122424.3255 196836.1247 193422.4397 306395.4947 210007.4614 169148.6343 291573.1739 314216.3712 207143.9288 0 303275.8567 244191.3873 234842.3098 233074.1636 216289.9487 343591.909 146681.6193 249833.2598 0 0 0 0 488.8337_116.3 - - - - - 488.8337 116.3 4 488.8686_149.8 0 0 0 0 132623.8764 120283.9746 200532.1757 228809.1058 284489.0487 182447.1038 230323.0406 219551.5493 246267.2747 183965.5062 240911.2168 128868.0787 316697.7418 126707.2088 160627.4192 204432.2332 74608.53955 0 254541.8183 161067.8366 267608.4954 509323.2851 182822.3809 247682.202 189491.4764 118377.0364 255186.0153 197421.5837 156556.0082 99467.62307 214381.1124 67645.15996 311818.8508 215262.8119 103794.5511 147180.5651 89619.6248 0 210248.164 226622.295 140045.3997 409339.888 0 0 0 0 0 0 382673.933 362675.393 305929.9688 408559.6238 0 250553.7178 191693.1707 210939.4974 216622.6913 311519.0138 218881.093 0 108690.9403 143190.5798 158114.6647 191274.1 242062.2999 102124.7814 383341.3927 210318.2314 160114.3034 296132.4048 395992.5915 122224.1254 254958.5601 228123.7456 202111.4136 161290.0894 18495.02148 140247.1023 171025.8009 157522.5634 190090.876 62966.23432 248211.1497 178468.857 237711.4807 134399.2944 211157.5472 245912.8179 111413.2362 292824.8583 0 0 0 0 0 0 0 190725.5042 227313.1203 142001.4064 241279.5249 232066.8495 379346.8726 155201.4089 192086.8107 94018.68689 102473.3015 245462.7065 220928.8261 151281.3131 200462.5162 113230.4593 160421.4189 297767.2407 256775.5644 272223.0573 276274.2789 279970.8267 176239.2672 252300.9364 160294.7974 252506.8007 202440.7482 0 177471.1162 232490.5895 96372.94646 140543.3403 0 148234.2219 237339.2431 291935.1432 186134.0974 198095.9115 243045.7201 119759.0587 374059.965 0 0 0 0 0 0 0 160718.1519 175665.0532 261383.9293 125251.5931 268721.6897 417096.9263 233004.0439 275496.2242 203030.7878 0 247599.2514 228667.6333 0 106531.5073 257724.4218 116709.8188 216056.7013 160389.1591 67587.90908 385480.9418 394988.1974 0 114359.9193 116532.3381 262127.9036 0 143644.062 0 197611.6074 120065.4421 342334.7314 127114.1086 236253.7292 103494.3861 132939.3276 184191.0057 246905.3225 127114.1086 352943.5024 0 0 0 0 488.8686_149.8 - - - - - 488.8686 149.8 4 488.8835_28.1 0 0 0 0 2081340.189 1949625.093 1051162.224 1775377.355 1279616.845 1656124.498 998996.0644 849125.5634 1535700.717 1717693.775 0 2176635.169 0 3049669.362 1142596.867 1028166.306 1601232.849 2039604.118 853724.2469 1058803.597 1727162.263 1945858.345 1755204.087 1540744.302 1242390.87 888350.4687 2391068.7 720479.9477 1312999.986 962762.4109 1285389.311 1663537.973 818542.2109 1632025.882 898431.2087 627826.8707 1021031.81 1368228.482 1279625.418 1529816.802 2642693.199 2560630.953 0 0 0 0 0 0 1023101.094 954701.1361 1207926.539 0 0 1166659.563 1426650.698 2016143.92 608598.1155 1140368.987 997068.9579 930382.2788 970938.7926 2050934.301 637144.5958 797447.5753 1016149.454 837495.1307 2631796.271 1195013.699 0 632145.985 1270767.067 1773207.597 3184987.09 1392840.607 954694.6999 1266428.543 1395640.868 1017093.85 1243441.245 1347520.776 3378878.234 1098870.553 1238135.304 1212802.738 2072826.694 1415453.611 1481537.264 1484114.237 1497179.568 1549095.312 0 0 0 0 0 0 516883.8625 436552.8795 2228438.528 1927290.971 1454191.261 1104578.179 1425129.384 2132322.427 1169542.505 1180995.408 2055223.097 452681.622 2549183.344 1485739.869 1398238.42 706240.3939 726793.6929 3125800.306 1817623.486 1114825.821 1657605.173 1167784.56 1160162.678 977433.8846 0 1447162.57 1123551.009 1214428.29 1607437.658 0 1851787.558 1099880.714 1378917.502 2483043.622 1177401.593 917997.7658 404390.8268 910651.5397 1080216.514 1266517.839 1824290.358 1566256.568 0 0 0 0 0 0 0 0 1457545.894 2678679.109 1131601.387 394253.271 1231814.087 2593934.774 1845400.84 1968976.144 0 1508429.707 2733703.902 1817594.764 2282966.037 1818919.716 1587630.97 2382645.983 1565899.564 0 0 1647083.344 770306.7273 1518093.245 233090.7645 1681769 1668783.547 1059340.375 1347537.911 1024414.345 532440.0263 1376531.416 2713035.116 1051871.992 652249.07 523843.1518 987053.3609 1924290.656 2116138.249 0 0 0 0 488.8835_28.1 - - - - - 488.8835 28.1 4 488.8909_194.2 512299.8743 397780.8808 302082.2877 0 382627.393 329455.8138 404994.7265 392787.1972 320204.3311 302320.3639 358943.3766 355790.1437 402480.8024 302799.7447 332854.6553 330055.5777 312097.0941 381784.576 363758.3012 360357.4421 389090.9621 367615.0024 301118.415 350067.1666 299784.1118 339975.1536 362836.1255 355628.1981 349766.9484 391318.3876 262566.7369 378186.2616 314295.4662 357571.0081 470416.7424 431122.3201 393461.6122 347133.5827 355107.1204 341155.8505 0 311367.666 285340.0106 294129.733 263624.0915 266612.6885 295013.4398 303486.5342 263306.2529 397715.1555 326356.8577 357954.7982 459256.6753 440774.6884 0 0 0 447304.6219 449004.3298 435200.617 443447.7606 433137.9361 421415.202 0 315075.2601 329121.4189 306764.6708 0 310032.223 336323.5982 365805.3566 335430.5852 331167.9898 349574.7965 327873.9853 313366.2043 303802.8113 274808.3317 295091.0623 298760.5699 300514.7735 300485.3379 318951.0158 308025.2311 351560.3084 359463.5724 268159.0647 335599.6411 388261.9472 345557.2327 342328.0661 338082.1774 320946.671 221330.3807 263684.4533 319185.3074 313638.2849 319539.0815 326254.7206 320642.2235 388997.0189 378666.7321 0 451600.9958 0 359965.9026 344843.9022 373668.4889 387408.9897 323374.1672 0 319734.37 244234.3009 354539.3584 353633.2196 364610.5307 384643.7042 371789.1464 0 343232.4384 355348.7102 372061.2167 368747.599 285127.5281 0 0 362150.0857 0 201106.0202 318695.2445 309602.6107 347426.0928 353494.5171 417150.1942 404160.1729 0 385094.6778 341649.7439 309252.2345 347827.1488 204058.2112 0 324579.2403 294848.5147 307799.6689 325700.4369 347015.0939 326454.5127 400591.4728 420566.0115 0 410242.3296 365877.7078 399126.8854 403401.3647 0 411545.7986 396153.6276 0 343855.3052 0 355291.4305 339803.3145 364618.8402 336720.109 0 397303.7575 403697.3248 362606.5884 0 0 0 312744.7503 0 340640.3698 292286.6834 0 368308.833 314779.8215 0 286411.0463 351696.8641 0 0 309973.4093 266267.7827 291151.9393 238710.3045 285020.7946 234657.7952 0 488.8909_194.2 C10917 7-NN-Dimethylamino-12345-pentathiocyclooctane;PTCA 2M-H Unique NA 488.8909 194.2 4 488.9145_28 1287291.142 9652563.843 8290305.81 8668303.378 1504054.016 1507583.781 1567773.951 1923460.987 1277619.546 1158678.752 2559280.096 2234932.175 893849.6101 1328499.354 2676147.98 2955797.652 4402059.212 3289447.989 2519002.92 2423484.17 3817808.895 1545425.11 1741120.629 1703988.432 1445070.703 1244845.143 1151407.532 2895573.714 1729894.279 813351.728 1982884.421 1120209.165 2229979.891 2391350.51 1346272.753 1077830.986 2293500.338 1723141.784 1464325.36 373585.1157 2137238.926 896733.24 2760849.288 1904524.148 1490849.25 1582549.645 8250631.92 8502745.225 12317274.24 12540738.23 7792076.594 8522284.605 1347594.019 1235357.912 1649708.574 4045625.99 2164302.063 1494612.493 2073265.862 2388003.12 2179213.681 1853453.693 2896239.502 1663372.132 1005157.644 1666737.988 1569089.488 1863496.204 1433932.232 715473.4675 3262291.178 1765541.548 941385.32 1128222.297 2316367.089 1988807.365 2781821.988 1233461.828 826865.134 729570.4058 2033055.271 1982258.677 1739011.999 3801291.212 1307529.995 649931.3535 3119347.963 1635646.976 2206344.01 2339694.462 1556002.157 2744216.513 2742419.753 1375032.363 4738443.914 7203310.034 10760418.99 10852791.76 8565894.47 8284030.937 589818.8911 844325.7319 1656029.109 957744.9528 1798320.285 737440.1038 2670916.426 2073111.63 5414586.222 1667930.648 3191271.034 3699369.507 1888031.777 3120592.432 2044366.617 1689601.177 2425915.5 1580862.156 2157671.724 1239978.781 1757956.528 1135506.393 1510670.644 1646305.306 4766943.73 3531007.909 1915036.937 1443072.35 1367159.444 4325362.915 1849225.406 2166186.226 1798436.696 2352050.9 1419821.842 857341.2218 1308775.27 1870292.05 1493805.917 1851851.939 1476524.56 1086341.7 5410212.751 7867390.511 9610865.341 9301472.222 9083302.082 8952361.07 1360741.275 1270869.124 1790356.375 819899.2952 745460.5832 2930238.469 1500647.893 720776.5701 869830.1088 2220846.2 4149237.689 1525872.598 1317666.265 1580215.704 1032209.557 2192884.243 1568016.019 1561795.138 3008209.549 1384851.777 731130.9492 1756138.769 4134262.084 2350495.92 2019829.054 3491293.356 1876224.351 1339313.11 2488680.707 2370443.68 2211273.777 2749088.5 2037057.434 1466385.12 1608401.542 1802672.062 1212189.761 1348525.018 1454300.137 7254023.57 9267512.289 10188573.72 1871073.806 488.9145_28 C20422 alpha-D-Ribose 1-methylphosphonate 5-triphosphate M+Na-2H Unique NA 488.9145 28 2 489.2115_199.7 0 0 55216.37171 247884.3087 0 0 561355.7063 447113.5506 375880.0401 312795.6436 314265.9018 383490.3788 391943.384 333604.3472 444531.7824 315962.7723 398421.7502 409376.4148 433164.6009 340848.3187 293345.0894 206525.296 433818.9681 262129.204 0 0 214859.7706 337278.2513 269219.0531 142426.1514 437764.9809 461426.9085 345497.4607 418713.2294 469940.2131 105894.3487 213050.356 309681.4129 358095.4447 0 259163.2182 56335.93613 142291.512 159602.5292 0 0 185881.4903 144565.7973 0 0 0 470078.7409 0 0 229565.1141 492323.5193 310360.7652 369447.0075 385382.2729 190372.8823 265889.895 191143.7024 319085.8259 368369.4166 317170.7662 334887.4825 406100.0488 452943.4877 280660.3655 279900.4459 198334.909 114921.2725 0 0 252946.9689 217573.9561 219223.3554 414396.2533 415971.5293 353432.6357 308763.0653 322047.3324 118686.612 206665.3722 122047.6991 261146.0033 232893.1883 337876.0844 149613.472 269239.4587 266737.6414 204300.2781 0 0 0 0 0 0 0 194308.3481 0 0 186759.3761 167974.1329 429664.6186 326192.4623 226484.9344 243862.9401 0 212398.3946 185002.2433 184890.6519 92888.85984 360626.9069 208907.4807 208917.0512 263001.9068 88261.16909 152964.0456 210108.3796 0 0 183287.0289 201703.6188 173039.767 134815.428 238928.8038 287243.4496 367905.801 264676.7339 214109.9721 329700.2201 190864.9037 225713.9397 186080.4491 201358.3173 419715.9544 217827.514 212794.228 384180.9092 0 0 0 286984.282 0 0 860095.5339 0 0 155257.132 0 221067.8859 150433.9327 222452.2312 216980.1294 181911.8438 47853.13376 242057.6517 268752.19 171119.1605 106681.9719 60455.07832 285950.6522 314974.8913 196055.9425 533109.7485 347593.9965 0 0 221904.8414 264912.6754 265746.0375 330292.2249 214034.1658 264702.4633 257026.728 0 179510.5751 505350.0758 120563.1558 0 86256.36501 145173.2407 238298.9879 501658.7877 0 179244.6658 292290.2532 324813.5352 0 0 489.2115_199.7 C04251;C19867 Deoxylimononic acid D-ring-lactone;beta-D-Glucosyl crocetin M-H;M-H Multiple NA;NA 489.2115 199.7 3;3 489.2457_198.4 0 0 303139.159 211951.0853 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 29170.61546 0 0 0 0 102446.9228 205837.2045 0 0 0 0 0 0 232619.7445 0 54022.7672 62656.41529 193274.7747 189309.3112 0 0 166328.2178 101029.1285 0 0 0 0 222131.4597 0 447415.4572 0 282419.7582 161059.2733 0 0 0 0 355245.1859 267388.1107 0 0 191640.3258 207736.2527 0 295954.6947 0 318749.0797 120365.2701 357026.8811 231087.7951 70949.63849 121919.9931 80620.48905 173032.9606 341107.8909 162049.104 72953.95484 0 170063.7105 210594.3131 138571.6271 245125.9862 0 0 0 130919.8376 130253.4241 0 0 100988.4346 92164.64715 0 0 0 0 0 95365.98605 0 0 0 0 0 165808.2364 306015.5485 261946.6464 204504.4091 134324.9006 143729.2335 263778.3002 315280.057 0 155318.4368 0 456962.8362 0 160413.1168 0 0 0 0 0 0 258079.7707 0 284504.525 0 0 168780.6472 0 179554.6651 101945.9575 0 0 94762.13659 92194.57688 0 0 0 77489.24477 0 0 0 280152.244 172893.2792 87073.89192 178762.2742 136582.1548 162517.8564 406282.1932 0 0 80984.42326 83068.12317 0 0 0 0 300953.9871 208255.4729 320858.6903 106707.9686 186192.8337 475587.7777 0 0 125175.372 0 0 173018.1646 0 0 234294.4595 0 0 0 0 155082.952 155056.1376 0 99821.51733 0 0 489.2457_198.4 - - - - - 489.2457 198.4 4 489.2493_300.3 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 451149.052 0 329804.37 237382.4872 308327.7513 0 0 0 262208.1095 0 0 92654.68513 457470.795 0 106499.0218 0 280829.5982 526257.3293 0 1074554.93 613287.1233 0 328653.5011 1000257.059 0 0 211376.1105 0 0 0 556396.4482 390497.0377 120614.7594 455525.6173 167174.0493 288435.0123 0 153549.1432 509672.1729 194949.7524 265162.9979 313323.8835 617024.8673 301925.8677 345974.4925 388888.8426 556141.9582 730847.4639 707316.4225 505837.0875 0 440108.9698 1081203.429 608258.3546 0 0 200039.7185 372982.0253 565153.8144 600027.4513 167170.8722 160574.5018 150373.9052 202640.9709 213247.1153 217081.5955 214759.3862 0 211041.7685 365616.7919 308272.569 420245.7925 308812.1423 525374.2645 416980.1977 528869.7275 0 0 516360.0349 651390.6642 393225.8591 683971.0181 723821.1484 507476.5525 624609.4698 697476.1637 311059.9144 804417.3552 711915.4384 682953.9668 833144.5231 1078697.622 1594997.92 810817.4119 1271065.725 794309.7086 639813.9435 514042.8395 178858.2845 306797.7096 1354232.908 98400.29007 0 0 204545.5541 239222.0797 402312.4927 322112.5522 233349.7328 235259.3981 154317.01 249719.5962 288255.5523 241288.5426 355666.7622 411635.828 197635.1733 85147.28956 312474.6612 399979.9781 576451.4951 403193.2487 305395.4769 259591.3629 253051.0053 312424.9566 311001.2919 293979.7458 546292.8059 1034409.313 390291.1819 738880.8609 452279.3073 507417.0816 1203895.292 1161474.213 1012127.243 1031737.751 1415851.815 1389743.211 568604.4106 420526.469 445873.1762 140557.959 245980.2251 809844.6294 1255328.273 489.2493_300.3 C18214 Jamaicamide C M-H Unique NA 489.2493 300.3 3 489.2569_189.9 0 0 112409.9871 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263861.3959 0 0 0 0 0 166063.31 0 0 0 0 0 0 0 52559.17285 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30831.23314 22828.84245 0 0 80914.26418 0 0 0 0 0 37258.39225 0 0 0 0 0 0 107811.7835 40975.75519 141391.2226 0 0 62173.16499 53953.50097 0 0 52323.44102 75625.23986 0 58974.24884 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 48877.8046 130682.2627 0 0 0 119512.8238 0 110775.8036 66383.07549 64429.39222 0 0 0 70035.06376 0 0 0 100147.1658 0 152650.3281 0 59208.7647 0 0 0 0 0 0 0 0 154005.4933 0 0 0 0 107189.0436 0 0 0 0 0 0 0 0 0 0 0 0 137409.8853 0 0 0 0 0 0 44360.88172 0 23707.89316 0 0 0 0 0 0 0 0 0 0 120594.6132 0 0 0 0 0 0 0 0 0 0 0 0 0 489.2569_189.9 C18214 Jamaicamide C M-H Unique NA 489.2569 189.9 3 489.2657_277.8 0 0 0 0 0 0 0 214517.0463 170793.0818 169464.3582 269565.9636 129456.3391 140792.4929 187628.2467 304591.6196 130494.1856 324486.7691 480161.6405 280060.6392 139013.6275 272601.4458 469857.3827 320143.5653 525207.328 244783.6599 221752.2189 543789.1553 252303.0589 158018.2942 74083.99171 407863.1197 202354.8157 216853.1635 249394.9886 133253.4921 205601.0175 140927.6055 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195449.3901 135282.9162 0 399075.2062 118243.8886 35446.16004 0 227964.2556 343361.1011 294878.1097 608412.7569 236188.7594 0 86847.10567 228339.6285 281333.576 451623.7871 597653.1895 237267.1789 210479.0837 173349.0496 221494.2572 152316.7591 608351.3181 209243.8268 83060.97194 197601.0443 165981.5781 178547.7573 85776.7225 188301.7503 493845.9832 283216.1438 268602.0046 485713.2487 89877.82731 509318.1918 0 0 0 0 0 0 0 0 1493186.069 0 36139.8288 123374.4836 63817.70464 191264.4193 188108.8522 139121.141 166596.3567 205389.3598 208222.2407 317588.2728 169478.0766 270566.986 96516.07847 164324.2524 218961.591 229179.4103 533425.7534 287420.5884 94196.87941 171402.4209 175893.4299 377433.7252 353396.6453 213937.4954 89208.10497 195451.2746 225134.4934 276598.1682 279051.8926 152478.1752 244798.3014 139799.2184 266472.14 305526.1265 189334.4062 186656.1095 269488.8212 180486.2595 0 0 0 0 0 0 0 30205.30976 0 745941.0328 32439.07469 34402.26471 179041.1226 152928.277 134812.9491 63521.19745 400068.0103 274898.7078 157675.5136 461012.9777 271221.2566 166954.8799 384760.5735 305212.5669 218631.304 338485.1626 477433.8303 0 0 0 129719.2074 0 919204.1786 0 32639.97655 104629.8114 0 47460.5477 84897.29115 107934.7147 81464.7103 0 31069.12014 115213.1796 229457.3441 0 0 0 0 489.2657_277.8 - - - - - 489.2657 277.8 4 489.2661_192.8 379669.254 0 0 0 0 202396.1991 214418.9229 294386.4007 240196.6135 85823.72905 78178.8473 192480.9106 120540.6705 118771.2666 179037.5595 216675.0025 225945.5689 791792.1808 450560.4775 270568.3967 245141.2738 161486.7915 510156.9759 347365.5432 552315.5325 140243.1985 496052.7847 210311.0582 174099.1674 261383.7932 382353.3575 201933.2528 415938.9012 217400.3149 226935.0382 66992.02357 457184.997 668452.3674 194502.383 210291.3584 201990.5614 0 0 0 171066.2872 200954.5288 0 0 191476.2187 0 0 0 0 137644.9496 0 0 80413.27781 213528.4439 256440.6332 277362.2092 484652.7368 441098.8979 0 214547.5342 248649.1752 65235.04649 216654.9597 258987.9335 357576.6247 92042.14598 352884.1549 351654.4922 926747.8126 609282.5779 351035.8298 192831.9135 325699.6145 0 437521.4395 246017.0218 228548.0365 262974.6172 462137.963 213427.6984 391195.5387 315726.0942 434749.3775 434605.4959 802727.5526 173697.6477 758362.6415 418316.2263 398599.0556 503434.5352 0 0 0 0 0 0 0 0 0 0 169415.1963 88990.89669 445476.4929 186828.1769 235425.9036 178976.8128 229651.289 517575.5201 167500.274 169531.1353 271695.5186 366615.2377 320118.0169 332177.4995 338230.6925 569759.8428 1157832.051 829192.3206 148769.1218 254938.9841 281198.0488 399630.4391 390058.4673 336300.9478 0 110203.6712 234030.5748 358763.4675 320494.6664 479794.0282 220417.1849 538291.4422 227180.6312 623376.0426 180018.8424 337492.825 494796.2494 529889.0126 87932.82649 0 0 0 0 0 128726.6727 109638.4234 121147.21 186287.9732 1192750.301 336658.7079 316995.6542 315385.3428 156098.2305 131579.2188 454946.8416 370695.7931 171114.6685 141945.3063 276986.8032 303916.5199 282400.1982 362880.8436 327230.4591 832178.1928 743981.1999 124772.2313 95188.85305 0 155295.9694 0 109068.4744 110250.0168 130591.9858 116061.3676 0 152478.905 469400.2402 161879.8887 709167.6245 162734.0653 113369.7966 182210.5596 264354.1788 0 0 77415.29609 0 489.2661_192.8 - - - - - 489.2661 192.8 4 489.2749_188.1 1642215.572 1690422.849 2457051.009 2362684.374 1830768.427 1857291.933 2563094.263 2191378.763 2219637.188 2111918.173 2360419.538 2291174.627 2534290.817 2223164.089 2117664.597 2073396.239 2394027.474 2317673.797 2690598.917 2714483.75 3185451.353 2784949.189 3303927.71 3322433.662 1097279.545 1119321.629 3470190.515 4241679.388 2952694.753 5413351.132 3741621.773 3293156.521 3165411.035 3463394.329 3494309.049 5566900.562 3698472.826 3460933.973 4141068.72 3985532.208 3613024.56 4431175.435 3096464.857 3781401.996 891945.5883 838087.1299 2205427.208 2579132.307 2405369.277 3822482.923 4445635.556 4765004.108 2850836.672 2915070.331 3925214.662 5362245.873 3434383.957 2496850.104 2538705.276 2686635.393 3646263.107 2369800.714 1753247.719 2290813.324 2189852.403 3189375.297 2961433.249 3665081.447 3244728.833 2862529.509 2264048.576 2301563.768 1052243.889 1036608.509 1974778.144 2830349.332 2279616.848 2634449.197 3037316.357 1892982.09 3251028.225 3109335.02 1728517.011 1911717.124 1983066.452 3714672.449 2869617.408 2990326.334 3072898.17 2046200.364 2012917.548 2691026.281 648409.461 723570.5883 3539591.139 3980288.779 4594913.022 5348521.852 3692866.325 3704992.168 3107248.509 3143792.917 3867029.149 4569967.409 4048208.604 3440953.939 3240084.951 3706985.136 2662957.297 2893988.972 2183605.949 1963614.821 1825452.414 2381226.34 3053364.315 3245183.422 2812553.857 2126453.977 1820015.197 2724021.549 1207360.91 1423276.331 2494683.608 2937930.19 3010325.783 2310237.526 2569374.472 2633149.468 2833255.795 5876821.583 1988292.721 3363541.973 3306105.346 3644997.482 2245464.703 1852983.003 1909683.823 2289049.527 2015163.463 1770855.048 878011.2384 1103181.4 2414517.548 2786275.444 5127024.2 4910851.55 3389347.701 3420004.054 2289337.774 2511423.163 4198961.691 3796436.038 2047985.484 2878952.523 2975593.598 2534774.248 4184315.356 3675875.337 2761340.641 2377354.278 2488439.527 2156982.442 2389888.955 2486447.065 2304686.853 2305950.418 2366657.28 1222449.159 1212444.4 2283425.13 2297782.48 2800155.285 3209013.127 2879916.597 2641661.263 3076951.068 2347226.377 2951964.889 5307740.79 2761875.952 2781164.721 3313694.798 3033940.548 3187737.041 2733135.956 2179249.185 2221997.946 3090646.407 3477439.239 5460140.479 7011440.581 489.2749_188.1 C10848;C11381 Tropacocaine;Benzoyltropein;Benzoyltropine 2M-H;2M-H Multiple NA;NA 489.2749 188.1 4;4 489.3148_232.2 848184.5536 0 1023886.988 816579.4489 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 0 0 0 0 0 0 1350820.635 1020831.802 873808.7845 539837.8969 1972581.111 1460945.01 0 0 0 0 0 0 0 0 0 0 0 0 0 0 139199.1998 0 0 0 149697.3904 131464.1297 0 0 0 0 0 0 0 0 0 0 0 0 145212.0303 0 0 0 0 0 0 0 0 0 1977585.967 1504143.295 802161.0372 941890.0651 1064766.256 821160.5526 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2279816.344 1602875.797 1067977.588 807666.1704 0 16693.76828 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1654014.922 1118400.936 2048531.553 852937.6631 489.3148_232.2 C20511 Glycyrrhetaldehyde M+Cl Unique NA 489.3148 232.2 4 489.3188_180 1062438.719 1179106.776 743221.6593 811663.2404 140212.747 115563.2016 0 0 161768.354 71321.03146 153461.473 166037.5396 125408.2204 75018.4499 0 89547.06174 135967.781 0 117762.7587 111533.6684 0 137323.4029 96910.45344 123183.9085 0 229347.5342 94390.28917 0 0 0 125688.8185 78399.81079 148774.9362 378640.0367 223371.2097 150231.718 0 361321.3672 0 138023.0917 104606.2274 101782.5837 52459.13941 146154.9502 0 0 578450.7666 713710.8221 1279203.622 917738.5475 639546.4139 0 0 0 0 0 194262.8181 0 66529.50509 0 85511.41931 0 0 0 0 0 0 0 60211.6141 0 0 0 0 219517.727 78409.29084 0 76866.88471 88752.10147 0 0 88716.79992 0 0 105948.3004 0 0 0 0 0 0 0 0 0 110171.9949 0 821599.2153 887875.6099 693305.6812 644701.4273 615892.9123 0 0 59448.61225 440120.0909 175588.4826 0 0 0 0 423919.2883 0 67807.67012 0 0 0 0 0 0 0 54170.04936 0 0 0 164486.5576 388710.4082 0 0 109211.5901 471563.7849 0 0 287086.073 146842.9396 0 0 0 0 203255.5037 0 0 0 0 974591.9166 1145205.145 601415.7347 788040.4469 707793.8189 637513.586 0 0 0 0 115638.2212 0 0 0 0 24169.1622 452667.1996 0 0 0 0 49370.52758 0 49092.42463 0 0 0 0 0 110003.4147 0 0 212943.0774 0 0 0 321313.4381 0 0 0 0 0 0 11426.31029 27344.27484 1121669.419 440215.9608 923121.162 939185.4528 489.3188_180 C10599 Homaline M-H Unique NA 489.3188 180 3 489.3399_154 390311.9638 117888.2677 226881.4229 158430.0043 86100.12588 0 0 0 0 0 0 311936.8681 0 0 55310.74337 0 74333.85725 38942.09503 0 64899.41653 113237.5341 102124.8775 193740.6208 0 0 0 0 169042.1696 0 0 0 0 0 0 0 107129.5122 0 0 0 72509.32903 0 122761.1795 0 0 0 0 200524.9034 311626.7358 91665.69419 91090.81747 0 420633.1709 0 0 0 0 0 306388.7484 0 79168.83202 118056.6409 0 0 98336.03227 0 0 61131.17041 0 12894.84525 0 140570.946 0 0 0 0 0 0 0 76283.59269 0 70158.52191 0 0 201508.3543 0 163771.495 0 0 0 0 73220.72958 0 145795.4446 0 188779.7428 251796.2012 79236.9976 95998.46981 0 86793.28781 0 0 0 0 118006.8825 0 134302.9515 87826.65488 0 0 0 136478.4991 49533.94326 0 0 0 0 0 0 427740.287 161122.214 179601.0368 0 0 0 54495.16212 171991.3044 0 0 95716.70794 125028.8304 172884.8714 156935.4199 183639.3834 0 0 0 0 0 0 0 0 0 42440.65417 116973.5154 71258.54466 175529.7283 146398.4588 10714.77921 68384.85108 10163.45752 16628.9574 10293.93561 41877.36473 10571.73657 14504.02855 50536.13912 10747.08807 10573.66958 10702.76695 44476.98528 86128.35214 16949.5607 29120.05961 69118.42788 10832.14046 19745.51971 19032.2395 66865.36817 13945.11289 10967.03685 46539.22942 58000.86643 10772.49333 11971.51101 85535.47076 11637.23858 10367.94222 0 139078.1548 46578.99417 59102.68138 82239.55285 24603.17057 19116.1873 36533.70025 52004.12116 162548.6084 364404.5605 69968.67557 420551.8357 489.3399_154 - - - - - 489.3399 154 4 489.3403_259.7 703221.5413 0 284746.7996 5431.374719 271292.4978 317081.2697 1104947.341 1437015.266 1127573.117 1108658.99 1092914.989 1022002.918 1354404.992 1192783.806 1159106.17 1599697.085 970124.7333 1078091.713 1683244.835 1228255.349 1276842.516 941397.9992 1358030.387 1246458.388 421307.3965 453120.4926 1582503.062 1442098.153 994287.9167 1166586.064 1042249.797 1626403.07 1200589.927 1528768.714 1526016.275 969346.6341 1220813.035 1226845.625 1235113.353 1485915.302 918994.0852 1343946.95 792215.0803 772756.9407 346568.4446 366817.5875 131878.38 151236.5688 0 0 0 0 180686.3904 167816.5615 1130386.115 1623545.156 960246.3443 1064907.254 1149359.333 1558491.47 1137838.129 839169.9812 906479.1469 912796.3085 966546.1196 1175376.381 994229.4891 1631580.797 1295213.179 1334153.796 1536567.715 1161043.73 270999.6343 347040.2894 971841.4398 1518740.413 814481.0104 1469248.67 1214215.842 798709.2465 1281511.967 1305676.978 796038.4705 1226215.169 782479.5111 1698278.676 941475.44 1071957.408 938159.7896 969417.2334 1085037.848 1172087.996 287992.7873 234527.8748 0 0 0 185978.6456 0 0 176200.1459 123408.606 973989.5151 1160348.533 1707915.592 1623344.476 893185.0912 1374709.917 1047985.845 1016137.027 926893.8099 822351.1172 837555.9327 749871.9817 1339019.467 1318148.617 1156063.838 978980.6562 1118061.66 1045884.035 236959.8067 221751.047 1393255.891 1397888.55 1240436.431 1317673.124 1037651.216 1154714.49 1143052.864 1337481.675 966752.3823 1470288.802 1094627.093 1065329.283 1160490.962 1260968.957 1145084.555 1181907.423 1373512.201 1153182.395 132738.5647 207782.513 0 0 0 0 0 0 279663.5066 279579.0228 1017054.896 990255.1656 885961.7524 1205666.289 1197407.342 1259609.457 1053273.258 1080443.982 973788.1712 1082002.997 1052362.827 829572.7521 888339.8926 1192847.84 870788.2522 1654962.152 1143451.055 400502.1011 445699.8841 815406.7606 996314.3857 888930.7545 1097435.721 1116150.719 1353751.171 1843468.596 892942.4231 1034834.275 1683745.939 1319143.249 1522059.69 1280210.91 1101700.316 1233333.946 1553965.706 342429.7218 338887.1745 0 0 0 0 489.3403_259.7 - - - - - 489.3403 259.7 4 489.3557_217.2 2469624.22 1480662.953 857579.0592 943756.1079 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50058.78906 0 0 0 0 0 0 0 0 0 0 0 0 895675.8362 1401035.898 1753466.162 0 1595438.319 244980.8306 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1335098.181 1239311.492 668972.65 746775.8889 1261903.141 965872.9536 0 0 0 87189.7715 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145093.514 122481.7634 0 0 0 0 0 0 0 0 0 0 0 0 0 1601185.272 2159720.791 1147495.771 674805.6977 585453.5646 579859.3202 0 0 0 0 1528521.352 0 0 0 0 0 292511.1846 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1187850.079 783556.3729 1059166.833 3468783.906 489.3557_217.2 C08931;C16783;C17459 Barringtogenol C;Meliantriol;Alisol A M-H;M-H;M-H Multiple InChIKey=AYDKOFQQBHRXEW-UHFFFAOYNA-N;NA;NA 489.3557 217.2 3;3;3 489.4873_20.1 196545.0365 0 1271560.052 0 161129.4935 699916.0262 249479.9793 252891.9668 181213.085 404149.3504 295765.7963 200660.0864 157778.1336 232392.8979 216476.7617 235320.4589 234137.626 240006.2208 261456.113 243750.8677 771727.6548 300001.2099 207079.8774 249651.7575 198137.5021 174305.4993 207833.5619 678606.4096 285862.4931 271596.379 270092.3782 256551.6162 849549.5407 265201.3543 307582.0395 165485.568 251889.4317 259813.6197 248782.1673 237405.3753 255164.1155 266600.7427 263607.2046 266455.7119 171179.8088 1107009.271 0 0 0 154264.662 134352.811 99378.2675 213871.0592 419252.7584 282633.8109 264448.8501 373549.1127 278909.0489 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733724.3238 547254.9399 703370.0913 909749.5684 993877.3324 794180.622 661254.425 617924.34 892591.8343 516752.109 590504.664 776112.5935 1062139.717 1149774.263 885082.5978 877122.0244 1079987.793 902394.4724 1903696.196 1098230.745 1031876.237 998443.6991 1087884.285 835666.2177 860736.378 556781.8571 1000724.631 636056.7957 568508.6526 474920.8232 502697.62 678384.7948 1049375.851 1629518.488 1579798.266 1100596.347 1033692.893 699180.0437 752660.8528 1328075.949 1195605.562 986981.4297 937153.6674 1006944.581 811657.9765 1494543.532 1282412.167 970744.116 759099.7314 777250.5459 663680.7456 756527.6219 1010395.301 731962.3476 736311.6779 752617.5967 615542.0639 454794.5183 706093.1114 713844.0915 854284.5297 999246.8574 906604.8662 807444.2284 956760.5377 706107.5301 941888.349 1174828.219 824500.3846 838649.5454 1068136.603 875490.2475 979425.5672 870899.9854 682687.3795 671754.9836 922785.4354 1315249.123 1878462.513 2259127.054 490.2774_188.4 C16562 Glutathionylspermine M-H 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163741.2486 0 0 117358.6287 154630.5674 170573.3393 132209.7677 193078.4222 0 0 213511.2674 0 212403.4403 166622.703 0 244783.8872 0 345104.9245 260842.1038 126452.993 156573.4973 0 366904.5804 0 329699.6266 403568.1344 278631.7448 526558.2816 0 281260.3497 0 211940.6803 0 0 0 0 490.838_189.8 - - - - - 490.838 189.8 4 490.8489_152.6 0 0 0 0 0 0 407326.2149 248811.781 0 0 0 0 0 0 0 0 0 219892.523 172140.9761 0 0 0 0 0 0 0 0 0 0 378672.4482 648352.453 0 0 0 0 0 0 0 308372.6794 0 343301.731 0 0 0 0 0 0 0 0 0 0 0 318691.2779 480005.2189 507966.302 372875.519 563122.1073 254256.1187 249289.5618 399048.9307 311201.1079 348056.5158 0 0 79594.7242 293911.9373 269176.2927 342147.6375 204813.7361 243647.3973 277554.8364 204133.4226 377010.3389 310904.311 0 0 254582.6624 534793.9776 311487.1487 0 397097.0631 0 100157.0628 0 315996.578 0 184732.3898 201105.2885 314067.2306 206410.3214 509646.7501 519212.145 328703.0444 179942.1296 0 0 0 94521.41604 0 0 537781.177 569512.2231 152068.5785 395249.3108 230010.5345 225773.9079 0 171226.9684 183145.128 0 253262.3612 0 0 183391.7326 250384.6451 147637.0548 0 373799.0895 352933.1619 345796.1476 428636.7838 597092.3575 272774.1514 516245.6385 315459.6105 368664.1462 0 0 0 370033.3981 0 235423.3056 0 0 291879.2429 323472.6677 468845.657 206742.2011 0 131050.9095 0 292741.3645 0 0 0 0 0 0 359488.9219 384559.0529 238794.3223 216141.9483 295371.2978 394859.742 451860.278 347894.5611 112548.5373 0 281794.2355 276894.0784 165023.7917 246199.3287 157653.6762 0 0 268667.6459 0 628089.3155 316840.6234 0 149614.1404 0 336790.0266 296810.3487 159177.2499 0 0 0 0 282427.4126 0 0 0 0 0 0 148622.5869 0 0 0 0 490.8489_152.6 - - - - - 490.8489 152.6 4 490.8896_194 291073.0767 294963.8169 213014.8483 209566.4522 0 0 226088.9492 310361.3482 406746.7386 209580.8374 274745.4539 392888.8705 285342.6075 298246.6711 214276.6979 246373.7312 178312.8621 364126.388 401644.0474 351149.6119 302100.6616 233912.5737 238289.4878 219706.3146 212899.5422 294205.5608 395758.6004 281003.2296 328594.7818 253003.1614 271075.2114 380913.8869 296550.0071 350697.8275 442267.7806 278459.5262 303064.6931 276192.8497 276484.9362 222863.9728 347323.8297 293547.3267 273193.4284 255120.9289 0 297888.0531 193843.0068 188901.2498 215503.034 361047.8654 140320.5153 339091.1057 354113.0455 379173.9445 287062.1843 302754.4837 233238.1211 392011.2919 418315.0696 410507.3299 278549.6881 447811.2724 444957.8491 121363.1751 182214.9302 213952.8627 222543.7077 238062.8754 241812.532 235146.0088 275547.9754 266420.9192 267123.3827 277629.7591 193291.7237 283751.663 269088.5987 242501.6188 278512.6157 168894.1138 193813.0296 401607.1029 205141.8768 220322.4251 271460.0816 268232.6863 275087.0555 216209.6889 263669.1582 219300.4516 277032.0154 267856.8034 273302.9971 246332.1084 212324.3552 0 338682.9278 349346.5939 296599.7904 269608.7704 408914.8245 403306.5321 330105.2701 270829.8863 341008.4413 267443.4231 275352.7424 262390.7415 335771.8863 204506.8404 406968.6519 268399.0123 189495.219 159163.1671 175491.3712 287003.3789 227060.0342 283769.7855 272089.0661 300090.6224 296925.1757 268474.8332 305073.3155 236351.3202 275655.7191 256219.1642 362678.1833 0 245473.7741 218817.3485 0 235855.875 276578.7697 378935.785 387354.6699 290271.3527 201544.913 305591.4762 249525.1284 296001.8181 191121.5317 218334.182 292725.2492 299388.8952 231815.5715 278037.1033 282469.9573 340355.2332 312440.2858 279607.7102 319996.8338 205412.227 323141.898 293206.0312 337003.2062 300959.7234 380444.2126 343403.073 325524.3765 278245.0287 304661.1805 227990.23 267133.7264 0 327743.4026 306327.279 263728.7555 391377.6232 324436.8112 170526.3881 314666.6277 232866.4656 250429.2309 366262.1603 284545.7459 275821.1576 242544.6228 265863.0712 145516.4281 122384.1499 0 264122.6586 207890.0047 0 0 0 142435.6667 226571.5242 253055.2517 186789.6197 358679.044 490.8896_194 - - - - - 490.8896 194 4 490.8984_48.4 650424.2604 0 227109.5631 0 0 0 716057.0475 3461127.171 1125891.06 980138.0549 1719243.787 996164.4362 8028697.776 1900047.456 2879742.152 1505788.399 2639026.176 2907146.376 2812076.133 775030.1409 1678740.694 1912125.553 533388.0672 1312946.633 936859.9165 701227.9306 687344.6512 2881346.297 2101536.174 837347.3668 1617625.668 824125.6412 3341830.344 1885934.308 595631.6572 996080.5407 765270.0794 904618.3241 745276.3233 513978.2031 602325.896 2298192.979 1134936.711 1073172.208 1015719.624 1821002.295 0 0 0 0 0 0 603780.2939 529022.2607 934822.4313 1609999.389 2032742.153 854548.7643 3784249.553 1325226.277 1076037.672 910504.7824 660898.5022 779772.4811 715470.2198 1106331.351 869827.7087 1007462.226 750940.8719 1039583.389 823285.7635 840999.003 859862.8191 472644.6271 751029.6331 3783914.002 2360592.623 1858276.741 4292163.193 906065.0663 3615230.922 945168.9109 4359640.324 1270071.598 1088214.539 5984509.634 1862607.787 978841.3204 1154211.35 709951.89 3098982.444 1194608.038 1211850.097 1036945.441 0 0 0 0 0 0 581363.776 1308204.641 1389566.811 3230841.165 2787486.869 776046.293 869807.561 960588.894 1083456.424 308836.9666 3317961.59 983506.9087 2223691.123 2331890.248 3327790.312 1156767.346 1911892.278 692923.8269 795826.6965 776104.8791 1115132.88 198309.5861 655648.2394 2850392.067 4391176.14 2507734.983 334277.9809 745150.4426 2358436.623 5642367.669 0 3083849.723 3102319.172 3901072.667 776544.6365 887646.3054 582157.9431 754686.4154 996766.5345 862143.9927 923123.4442 364704.7808 0 0 0 0 0 0 700123.1754 813393.3716 3819026.546 791970.5568 763598.6503 746504.0289 2478130.66 738917.4555 4597297.738 2478592.608 2970449.976 1858533.166 2631948.662 1040400.408 5638961.542 2197620.854 766189.9319 680942.3818 2415714.885 782906.9402 915750.1709 2430150.865 3267592.996 530835.1366 380568.2501 762450.4609 3169580.463 2210974.921 972988.0774 872454.1506 1577528.183 832951.5977 712478.4005 237209.6422 399416.7587 654039.3918 2849756.098 567391.5491 524417.7009 0 0 0 718961.2097 490.8984_48.4 - - - - - 490.8984 48.4 4 490.9145_35.1 0 4544423.726 4538135.245 5297498.63 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 4771677.313 6015982.59 7311062.997 5775027.479 5351766.002 5346724.01 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 3289486.773 4954148.403 5351171.658 4662507.472 6151106.063 6009494.506 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 2839198.629 4776830.057 4654164.665 5080096.363 5617381.866 5334972.97 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 4405745.909 6092079.978 5793954.548 0 490.9145_35.1 - - - - - 490.9145 35.1 4 490.967_21.8 0 0 1022435.818 1052769.53 0 0 74535.17777 86419.67238 0 63057.17056 0 0 0 262429.8796 55431.62124 0 0 0 63080.6329 0 0 0 0 0 210897.1244 39932.57491 363834.8744 76371.61258 92323.97443 0 0 76512.3866 39145.28315 140110.9626 74444.225 0 669393.7778 298962.2838 45570.19805 0 69576.51413 55845.25355 0 47975.81178 0 0 925742.1181 0 0 0 0 1070142.044 105514.1216 156314.8638 177014.97 161407.8748 107460.2114 224284.6074 0 92821.82813 146468.252 171143.8945 485515.3843 0 0 188485.3865 168168.2259 166103.2909 128063.3433 148144.2579 159020.0358 182383.4295 171861.5048 0 80944.73828 167140.2976 209663.9684 0 0 119123.1323 168852.4109 174204.7768 165201.6357 137943.9992 155635.0116 0 128185.9023 176901.2831 763517.774 147217.2242 166328.1889 91978.15117 93832.01213 156208.3983 0 0 0 0 0 0 168694.6648 0 235079.1871 144627.7598 0 182299.9619 216739.0293 268573.9656 187528.0505 0 0 0 87705.93089 110382.278 139942.4136 178682.531 184983.3265 152583.6162 346064.4227 112622.568 241677.3888 0 188088.6821 185033.4798 0 0 0 0 208920.2161 0 0 153588.2807 0 184007.0929 133026.9998 118226.9665 424127.9698 0 146561.3795 186268.7859 0 96140.32068 0 0 702599.8761 0 1094948.423 1308238.764 144872.6746 103486.7265 144121.3578 128108.3471 122113.3508 118605.3777 58264.21844 247051.7603 0 135336.5723 0 95857.93609 112004.3923 0 17062.4435 0 139554.5033 159883.9296 0 219838.0053 191388.9648 613120.8201 77880.71637 145001.0931 145680.8886 0 0 0 147637.557 0 0 108023.1902 222627.566 126956.2366 410123.6107 0 0 0 97714.74885 0 0 0 0 490.967_21.8 C13016 Carumonam sodium M-H2O-H Unique NA 490.967 21.8 4 491.1171_83.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 78385.843 0 0 0 0 0 0 0 0 0 50175.20789 0 0 0 0 0 0 0 82935.56088 39558.2645 0 0 0 0 3502.030806 0 0 0 0 0 0 0 0 0 0 0 0 0 91499.86518 0 0 0 0 0 46296.72671 0 0 40060.58367 0 453922.5846 23331.2045 0 0 0 73118.01488 0 0 11556.56911 0 85076.85141 0 0 0 0 59704.25629 0 0 0 103433.1924 0 0 0 0 0 0 0 0 0 0 0 0 0 18303.37683 0 0 0 355219.5843 152973.8429 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 81257.83813 0 0 102054.5355 180089.8558 0 0 0 97207.83901 113171.9997 0 127554.3087 0 0 10193.85831 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 484214.1776 37228.11021 0 0 0 0 0 54440.82593 430963.2503 32301.60086 0 0 0 87936.42055 0 41203.6264 0 35719.2358 0 142909.1406 19012.39634 104988.6399 95770.31142 26367.09086 27994.98272 44793.95128 52799.38568 0 0 0 0 0 0 0 0 491.1171_83.2 C10303 Aurantio-obtusin beta-D-glucoside M-H Unique NA 491.1171 83.2 3 491.1882_173.8 376750.8004 412067.7969 264746.0755 0 108517.6259 0 159393.843 180669.242 0 590394.6344 211974.7731 666568.7721 290236.9597 355090.338 114060.3618 181109.4132 256914.7262 366133.6583 400679.4916 0 109622.027 111236.9092 94180.6231 400777.6145 103603.0149 0 99431.75423 439501.6186 393670.2672 613522.6218 464019.2202 798071.109 201497.2144 405997.8231 487775.3325 502021.468 126513.6809 0 82905.98835 70034.26483 272058.3063 0 485245.5577 315317.7315 0 0 385749.2597 314282.2583 321355.0553 223496.7687 0 0 34744.42886 0 378033.9434 651734.9076 429621.6924 339215.3631 789523.7871 444595.1576 314335.7787 430687.4118 484636.6009 428917.939 319726.1619 213260.2907 447156.9556 144553.5304 378926.9834 312692.1993 472576.1855 0 0 0 529808.9618 330739.7865 0 133589.5489 0 195799.135 0 86279.32052 205651.3254 0 0 177729.9406 0 376758.9372 0 617336.5272 0 0 0 0 0 0 89607.19373 262851.8219 0 0 95358.30311 111276.3368 156741.6424 0 196611.7667 522947.7185 361640.8994 287996.0494 161026.8308 283529.6013 0 0 137747.5643 547603.216 0 0 130617.1207 435622.609 218779.9037 0 0 0 0 0 0 497840.3397 142273.6864 461935.5513 0 0 0 511111.2357 174592.9638 355031.4095 161406.2081 151275.8044 970331.2907 0 0 450372.5245 0 0 0 0 161585.6776 0 0 0 286537.709 0 0 712792.6966 0 359750.1961 446039.3825 393989.5182 0 628590.0126 0 0 0 289578.7478 219875.5219 0 524716.1793 252116.1436 521318.2889 0 0 449380.1767 0 0 0 113177.5823 0 0 0 0 0 0 86399.77638 166963.2388 133387.3285 504882.3719 319373.3598 61062.98672 0 0 0 0 98385.50596 491.1882_173.8 C17507 Palmatoside G M-H Unique NA 491.1882 173.8 3 491.2104_231.7 0 0 0 0 0 0 0 0 0 170988.1536 0 266322.184 0 0 0 0 0 0 0 178566.6774 0 0 0 0 222320.8187 0 0 0 0 0 204934.2319 249685.1418 169445.013 154191.4877 265949.338 0 173198.0957 586926.6031 535208.0272 400812.5908 464694.0558 0 291323.9762 395394.5978 556036.1542 554393.0185 0 0 0 0 0 0 0 0 0 0 235281.9972 252991.6016 207173.0094 411834.7526 104241.844 298483.6854 464877.7458 0 0 274579.3414 346951.0998 244325.7461 420929.3511 0 233303.6772 377369.3767 0 0 435978.3577 0 0 0 510085.4282 204435.3342 315443.5693 505182.092 361494.4643 0 186332.4923 405950.642 0 269930.7888 0 447503.5708 558086.4529 0 0 0 0 0 0 0 0 0 0 0 0 0 0 141987.6459 103903.2936 162244.275 0 0 0 442338.4364 0 0 201474.3888 0 472417.6626 514860.2528 0 0 394886.5335 520387.6018 0 0 0 334040.6243 0 343155.1299 234842.1134 0 0 526700.1503 154400.9673 485249.1055 361914.1238 292987.6093 422269.1475 0 0 471641.5133 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277720.4933 0 218782.5378 0 0 209575.6079 369930.5621 0 0 105528.3535 156175.7099 0 461096.6908 332288.8352 380183.9458 320002.7258 294090.2417 487278.4404 323115.6189 564725.7778 0 312249.1792 338299.1794 278100.2154 225868.1698 374437.2482 374610.2524 485158.769 426141.5569 533662.6474 442706.7854 334946.742 0 0 0 0 491.2104_231.7 C05427;C11717 Phytyl diphosphate;D1927 M+Cl;M+Cl Multiple NA;NA 491.2104 231.7 4;4 491.281_187.9 0 0 0 0 0 0 75475.93325 0 0 0 0 136373.6292 0 0 0 0 0 0 0 0 202676.2411 0 141994.6758 0 0 0 0 205195.0156 198311.2821 288579.6476 644622.1603 119695.273 0 161928.1906 0 299704.6012 171974.6908 115567.3427 111744.635 153298.6384 139646.9361 0 114181.4668 227913.4809 0 0 121728.4409 0 0 158995.1339 0 820597.9153 144584.2236 188232.7479 0 197579.1315 176968.823 127525.513 0 103408.5636 329196.729 366916.9944 106450.0283 119063.593 0 170138.6301 217208.3073 167232.735 148143.9742 0 0 0 0 0 139397.6376 0 0 119162.8244 0 81278.80397 0 142624.7535 0 0 0 192713.9992 248613.6375 240428.4473 0 141575.1372 0 0 0 0 0 0 245390.9474 256904.1275 199983.2026 378883.2145 191254.5826 151630.0792 147442.9502 622361.2701 214950.0908 138170.3984 124797.672 280799.9578 170460.589 0 0 0 0 96278.07132 82483.89712 0 89668.14371 57138.36134 0 0 0 0 0 0 0 81850.67363 0 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170465.3279 2325239.689 2255717.349 2087021.153 2263231.139 2517519.505 1999861.385 2127692.85 2143936.444 2511645.32 2389313.804 2815294.957 2571614.673 2750796.234 2480170.631 5058988.367 1919187.695 2766705.146 2425887.838 697238.982 679839.888 588486.1085 675797.3294 1441805.737 1341900.292 907472.5569 858136.7986 3433862.474 3129816.738 3240474.936 3407948.899 2009495.351 2311721.068 2387425.114 2196125.988 4473886.788 3172096.474 1537965.539 1772023.619 1731871.97 1640848.109 1649418.415 2169902.011 4301172.153 1627875.763 2173830.667 1273498.49 1279013.002 1480215.454 1638858.886 1400058.412 1439687.666 3052405.478 1221268.751 2856255.433 1195713.035 1851827.859 3589641.293 2901864.802 1286799.521 2738063.55 3054509.059 2259663.646 1425316.173 633282.2776 630208.5901 626461.1962 787679.6488 1524126.555 3072737.248 493.1804_175.4 C10994 Hydramethylnon;Amdro M-H Unique NA 493.1804 175.4 3 493.1903_184 0 2063026.845 1644053.698 1524406.772 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2502817.621 2552441.981 2476538.67 1545589.905 1834152.005 1839604.9 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 2823305.188 2985002.037 2494474.106 1802805.742 1996759.486 1938394.102 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 2735216.592 2857195.338 2884694.379 2359824.812 2125997.306 2111347.531 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3323077.821 3460742.424 3972664.211 0 493.1903_184 - - - - - 493.1903 184 4 493.2987_296.5 0 574205.6807 540892.9359 0 582648.1101 968301.2586 444728.1546 204855.7895 496030.1237 203443.3293 187153.2303 361779.106 573987.6273 451879.9328 289050.7505 428494.4487 375186.3876 357584.5841 311094.4538 471175.4103 403555.1456 583006.0185 266404.7685 543656.7638 414883.7759 97190.37876 531687.8833 551906.3286 381782.8814 295088.2003 254835.5275 366872.1587 413870.2032 458737.3389 232377.1466 686826.1689 507251.983 335095.751 408903.8472 248330.7665 236411.512 327204.4707 239510.5032 155477.2025 371995.2876 326322.4819 451970.5378 707406.2822 378279.3634 427232.5093 335346.6266 1011553.793 397166.3932 423604.0524 400774.2355 350736.8613 368431.9234 522424.4594 326291.3747 589351.2083 361006.3707 278949.0739 322355.1303 269523.3318 254883.526 487041.4929 178074.3642 287102.7231 512323.3026 350556.1972 276165.5295 414044.029 260115.0548 306331.8554 243260.0378 514590.3366 365766.913 247145.6047 306310.9545 123162.2083 299556.2354 459828.7819 486584.5358 319193.9378 739968.9614 385642.256 478042.6449 288879.0149 525232.0541 791398.3942 342676.8368 376181.011 406284.3479 238590.8296 487455.2166 588072.2438 628730.545 501211.0232 626443.3564 472837.4136 355667.5733 378990.9603 605809.0029 414553.0471 436225.1613 337741.3922 316122.7964 385295.1436 78250.19282 582931.4843 436807.8383 467673.7747 452537.2842 658291.7629 674070.1196 406517.845 375072.7759 666524.3805 96480.11731 192875.6057 323800.0278 202241.1475 288184.777 0 434594.7996 599640.9194 418923.8341 331005.5175 435119.7052 335002.3846 331102.6304 668454.9414 571064.5779 487704.8944 337422.054 412937.2169 261167.5575 414474.01 461156.2267 265524.5219 328916.528 315650.346 570921.7441 585425.9377 497103.9294 585192.4909 738484.4676 525553.013 793438.0227 823628.6376 1032175.538 582914.8091 766225.5767 472133.3584 440175.7983 400770.6177 308143.989 724350.258 190845.0672 341842.7885 484836.1529 343561.7043 346831.0943 300152.485 477304.6499 526536.2653 357637.0608 416136.3449 300953.4281 167278.4679 217281.2615 256983.0751 210626.1283 258085.7247 320471.3414 248530.8935 358056.4736 388776.4279 244566.7666 253223.581 343959.47 237273.3819 159508.1703 324189.2325 211798.4545 258438.505 253800.2735 785317.3126 408269.9883 474395.1431 348553.7307 493.2987_296.5 - - - - - 493.2987 296.5 4 493.3358_284.1 783678.307 501677.1292 281753.4721 384172.9493 152802.8535 0 0 0 0 0 0 99623.99601 0 0 0 0 0 0 0 0 0 0 148300.083 145173.2293 0 185784.3823 0 0 0 177401.7667 0 0 0 0 350430.8402 327711.2433 0 0 0 0 0 0 0 0 0 0 520542.599 382116.3469 284768.3889 181051.8815 193127.7684 338972.4742 142117.6452 222529.4162 131029.7564 0 0 0 0 0 97484.89059 314606.1846 164904.6087 0 0 0 0 0 0 184706.2488 103779.8852 137622.3762 260074.3261 204962.9074 297773.9325 215159.1462 0 0 0 118337.29 0 0 0 263075.8301 366639.6091 598377.3917 0 0 281029.9382 0 0 540091.6306 315027.8612 247055.5506 546987.2692 833815.3867 671108.274 301423.5225 0 391770.8677 223554.8053 129073.5424 146742.2894 200579.3621 0 213496.0791 0 392204.4804 233425.9181 396841.2956 230933.6178 0 111934.1611 0 0 272682.6643 510196.9747 602613.7115 333225.3598 551064.783 324836.8601 238189.8199 603291.3774 511178.6366 161123.9091 588739.2708 680526.802 247204.6059 185339.4693 0 123674.0126 827949.4976 340579.261 450426.5303 443699.3046 84584.2501 361335.0662 432448.5325 386255.7337 518082.1878 244738.3847 383483.5702 465628.6668 543627.0007 278583.9238 411666.269 228341.1971 351700.5568 190958.6066 210950.4674 118944.6317 184454.0075 327421.3094 170410.9876 209744.2998 142177.9096 287284.476 330375.4836 303280.2423 420179.7977 140872.5357 141248.6089 222030.2023 338605.0592 228678.8025 179727.5313 170232.0618 374030.8541 637169.4978 317021.3407 230735.8168 197204.8135 370595.8325 415657.8081 293470.4504 342484.9911 388215.8505 294127.1867 1008374.784 388685.0563 359579.367 381560.1641 321597.2358 290284.4572 305907.4403 237334.8138 900914.5154 233203.0698 553094.6063 414396.4696 445765.9375 493.3358_284.1 C09043 Auricularine M-H Unique NA 493.3358 284.1 3 493.3615_262.5 0 0 0 0 0 0 0 0 0 0 0 0 497554.0252 0 0 0 0 0 0 0 0 0 266187.9546 0 0 0 0 0 0 139553.0322 0 0 328658.4296 0 0 232536.2252 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142430.9201 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254845.4786 0 0 0 0 0 0 0 0 175086.9488 0 0 0 0 0 250571.8225 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342086.652 0 195612.1781 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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29769.68614 12313.87059 424310.8721 56563.47041 30233.19937 91518.50163 26435.39998 110628.7296 18652.89137 484875.1538 157186.9262 0 0 0 524374.5924 0 23010.86276 19445.69467 49644.14505 61989.81745 26002.06637 49171.76434 62403.61712 54333.0632 116420.863 0 0 0 61619.50732 398990.2111 65412.34636 38347.08968 61407.25244 76075.88256 1437530.165 30476.13325 52981.64218 166987.831 26705.20125 26106.24652 0 45228.8215 25583.39847 39222.07312 25631.59396 32599.9803 30078.72329 14047.15067 33417.51862 52991.37865 26132.53497 158667.6991 67407.50984 31870.07015 92626.89547 26005.79868 49015.00729 13166.48762 0 0 0 0 0 0 6784.284499 3700.842202 489670.3462 28962.15974 0 48873.87718 12144.12859 51489.26206 6498.197676 0 936744.1486 24000.34139 382739.2494 0 0 6363.535714 32051.00342 0 0 23479.01521 27381.60454 0 0 410601.9827 41514.21914 15220.49322 8391.846593 0 0 40415.69043 400614.0882 7998.477211 0 21097.5659 45689.29872 0 0 0 8979.106851 0 0 0 0 493.4804_20.1 - - - - - 493.4804 20.1 4 493.6801_29.9 3160197.525 552304.1287 94555.88932 123095.3719 2374489.22 2430622.133 6238248.208 7464516.543 3662828.936 5079077.623 5095845.779 4801673.649 4925259.847 5563535.382 4926514.572 5125948.32 2619242.492 7205127.64 6839761.48 4455025.478 5643251.018 5082866.588 3569160.211 5831126.691 2984144.115 2182218.443 4507752.804 5872311.563 6486208.754 4438013.508 5730945.28 6042431.6 5471092.859 4232292.89 5245174.05 3372228.783 5587881.807 3430789.309 5902308.157 5135346.365 4411647.637 4651136.156 4713572.238 4716260.644 3377407.623 2781242.809 0 183933.4192 5376276.884 0 1230519.68 0 3976559.801 3587560.031 5130949.437 5792748.855 3882905.328 5701521.07 5192126.05 4341380.621 4345693.098 5512864.497 4406356.867 5622301.848 5484010.76 3556919.721 5485016.606 3874684.423 6022811.706 5000516.26 5391398.398 6209885.27 2516888.552 2799351.501 4944414.034 5276798.05 6694153.655 4966172.455 5315493.676 5343290.933 6292471.68 6475076.758 4984467.894 4757128.353 5098519.133 3930191.011 6651540.706 5686982.498 6538256.167 5192972.466 5401778.107 3943463.039 4096258.486 2506821.202 0 0 0 303640.1742 1175018.652 486155.5433 4284939.148 2236187.113 5232856.982 7716876.737 3998728.603 4975582.242 4573179.183 6786171.972 7084145.763 1766089.076 5399185.229 5055879.208 4218459.776 4429076.198 5234617.326 6348995.985 5865104.905 5937625.178 6267883.602 4333652.735 4539365.299 3912299.281 4569635.786 4605430.364 2817524.088 4904674.39 6169447.974 6785694.752 4244939.509 2150571.061 5307832.407 6274862.064 4920729.855 6246093.516 5266418.907 5019737.533 6154514.206 6174374.85 4230386.903 5025013.04 3499370.68 4079742.166 1324576.37 608119.1972 491530.7912 5528142.223 856302.6777 1146108.618 6123016.514 4874956.682 4600252.276 6554120.664 6526546.392 4403492.554 5605052.108 5824185.761 5754952.92 3534179.055 2824743.785 3974855.273 3293428.075 5482444.915 3069891.081 2695870.191 2052873.523 4863773.053 5895080.042 5144061.371 4496717.563 5722864.661 3809535.041 4012516.554 5378423.362 3240957.856 3288301.85 4089591.529 6700803.622 3530103.085 7224841.414 5034511.755 4128819.761 5804381.616 5570032.973 3995257.958 5139328.903 4122557.224 2935915.498 1840036.83 1375702.49 1944246.481 3236906.824 493.6801_29.9 - - - - - 493.6801 29.9 4 493.7785_90.5 0 0 0 0 0 0 0 61643.55862 90672.2485 0 0 0 0 0 56021.24662 0 0 102742.9297 0 81530.47733 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 89097.97803 0 0 0 0 0 0 0 178596.317 0 0 0 0 0 0 0 192291.1956 0 0 109198.9409 0 0 0 51760.07305 77815.53191 0 0 117089.1928 0 0 0 0 0 0 0 91887.39432 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130439.9851 0 0 0 0 0 163141.5896 0 0 0 0 0 0 0 0 0 62026.89512 0 132496.4678 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 0 0 0 0 0 0 0 0 0 0 0 493.7785_90.5 C15183 AP 23573;42-(Dimethylphosphinate)rapamycin;Deforolimus M-2H Unique NA 493.7785 90.5 4 493.8213_26.1 1051380.45 0 672179.7967 936329.3563 1648578.3 1477593.161 2565691.96 1799226.998 1560117.226 1777148.753 1680967.086 1370594.512 1015678.23 1869232.698 1849903.364 1500602.089 2550052.071 1880969.153 1940354.878 2181162.637 1662406.754 2316938.75 1657858.636 2343203.37 1812733.45 2157286.543 1822520.226 1365087.858 1818401.105 1802507.825 1647081.735 2515629.709 1411471.874 2258089.357 1863588.48 1995899.666 1956021.261 2099630.055 2509713.079 2073341.998 2469678.088 2054810.199 1996564.052 1860037.618 2033947.616 2814982.861 680943.5013 850133.1699 0 0 1284303.746 1847970.974 1743900.332 2033677.859 2183991.504 1509366.366 1464371.387 1899532.652 1843249.571 1747388.131 2149634.477 2459685.943 2173976.062 2210193.108 1912320.246 1933192.059 1938133.382 1741009.506 1898850.354 1886579.215 1692463.036 1895918.969 2050338.416 1975890.48 1599537.187 1724258.818 1757523.147 1734606.846 1738732.177 2054720.021 1984890.136 1587379.013 1955126.224 1815997.331 1798675.508 1108632.431 2066490.028 2408543.077 1807232.618 2237621.405 1884734.819 1732195.521 1758513.095 1753094.974 3161237.945 1252275.724 0 0 583429.24 944051.707 1896941.944 1568308.883 1610186.74 1880415.342 1442106.001 1865614.188 2075003.473 2347709.919 1856300.781 1413421.979 1502646.653 1610395.297 2081615.196 1801731.217 2175753.847 1925576.932 1931304.757 2271516.374 1975072.678 2285668.296 2332114.339 2958494.654 2308720.651 2796646.097 2041666.886 1467626.648 2078953.631 2059036.949 1678320.765 618991.8104 1865676.278 1675624.175 1627310.674 2279614.421 1781232.805 1962143.44 1928090.119 2078940.258 1769264.837 2263304.336 1929664.324 2105359.45 1558970.64 346880.1487 0 0 1467182.208 158611.0034 1600319.525 2215708.851 1765944.632 2571150.014 2087460.587 2057538.703 2099584.962 2094942.653 2456165.774 1494719.956 1377375.498 1686634.738 1892046.336 2153093.091 2133225.556 1703208.091 1885282.581 1778799.275 1542228.482 2302208.225 2144615.277 1977918.285 858575.7719 1949580.111 2063284.387 2023573.634 1659967.971 1908737.68 1848629.229 1880481.223 1931332.561 1702168.096 1923825.383 2133253.061 2322898.109 2422981.199 2006324.224 1985364.475 1953156.913 828902.2269 458170.0659 0 1399057.543 493.8213_26.1 - - - - - 493.8213 26.1 4 493.8632_194 208980.9451 228105.8809 137034.1786 177297.5819 248045.6119 225907.5212 123498.8788 0 0 0 0 0 112156.8241 0 0 0 96768.12984 0 111100.7649 0 100928.5234 0 0 0 123624.8017 0 0 0 0 112484.8586 0 0 0 0 0 0 0 0 81995.11735 0 0 0 0 0 0 0 138218.1007 189029.0451 174798.7003 165856.9409 153155.8644 176931.4965 162327.6588 229603.7135 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84884.01198 69801.4943 87786.84185 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186506.4617 196041.7932 200422.6882 201004.5379 115575.2443 199896.7445 200602.9737 243154.8124 189860.2582 204977.8412 147761.4886 0 93095.06882 0 0 0 0 0 0 0 0 0 102247.6774 0 0 0 0 130834.2478 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126838.8294 223700.7724 221592.0267 163891.0579 168810.733 0 240879.8018 0 214902.9374 0 0 105200.7119 0 135167.7377 114065.923 0 0 0 0 0 0 0 0 87119.81731 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 113649.7824 0 493.8632_194 - - - - - 493.8632 194 4 493.9622_20.1 0 0 0 0 0 0 91366.99593 112712.6841 0 81220.18513 0 0 0 224507.5494 0 0 0 0 0 0 0 0 0 42708.68682 38196.37322 26821.7378 0 0 109338.3769 22338.12257 106366.4674 104443.0565 0 0 151902.2394 0 0 816858.0738 97728.10469 69178.04127 83869.1217 0 0 92657.33644 0 0 0 0 0 0 0 0 61566.72266 187631.8314 117629.9732 81833.06885 115441.5283 91272.09371 93453.5832 0 158927.7588 116879.9036 0 121659.0933 139032.5524 169245.6671 132436.0576 0 315510.9067 83024.38858 102216.8221 154263.194 157127.7031 125183.5301 76483.81513 112694.9827 183182.6056 109439.8587 113256.9784 0 118813.5029 77134.83992 113924.6962 0 118380.0428 0 0 157936.7544 75456.36446 0 125097.2832 0 1186596.27 132740.982 0 0 43833.25243 0 0 0 127474.0027 122955.5354 130603.6263 103737.6481 0 133841.2611 0 230262.832 255216.5624 0 0 515734.5523 138415.9842 0 0 172904.4006 188232.0856 124992.8961 0 186518.3084 191288.8017 129137.3747 0 109452.3391 0 0 88215.09298 34960.18595 0 0 117430.7641 117865.5091 0 0 0 157444.4019 140342.6334 141853.4397 130305.6955 0 126195.8705 0 0 0 0 0 0 0 91128.08482 108905.3511 95998.17651 94518.64984 127253.6343 97993.68962 81573.29916 109444.6899 105018.0907 102701.8375 0 101738.3988 144052.7397 0 81334.49552 105858.3709 95023.87388 76982.01479 0 119226.9076 102582.9434 0 0 0 0 0 0 0 114508.6065 0 0 180991.0541 0 0 100549.2541 0 0 876919.1967 447604.0542 0 0 0 0 493.9622_20.1 - - - - - 493.9622 20.1 4 493.9968_39.1 0 0 0 0 0 0 0 777885.6827 636942.9987 465644.6582 1236806.171 783223.8891 0 0 1579034.962 1924501.551 2188747.932 1291177.377 1070692.622 771271.8601 795825.1184 433851.7688 0 0 0 0 527287.0892 562267.9559 1169808.521 0 706377.3519 0 238639.3451 322560.8589 296299.0828 382787.7781 506042.1092 318223.0345 744871.2518 0 1112387.563 0 695375.8833 537142.9639 0 0 0 0 0 0 0 0 0 0 0 1351875.419 1078881.455 810977.7177 0 0 421081.3189 511767.9033 661935.9612 910835.4576 0 750642.5879 0 702225.8414 760123.2029 0 480138.1513 0 0 0 192077.9921 751780.5533 515690.6399 0 0 688483.8703 0 0 0 0 1560582.356 0 1630430.906 252766.3213 649655.995 1115017.871 0 894840.8836 0 0 0 0 0 0 0 0 0 0 461637.0499 1268227.519 908810.6291 775336.6065 1419523.141 497512.4183 0 297955.2538 1501013.141 863636.0605 477034.2598 919744.3474 791233.0104 786435.5816 922542.1992 0 1057511.003 1008854.525 0 0 1322395.049 531836.6751 2278530.538 1846433.614 548120.2344 166734.6066 636840.7667 1777405.414 422375.3161 523926.1305 575413.4494 786143.659 0 726816.4421 401942.7511 704862.7981 146035.95 915012.2745 622734.3344 0 0 0 0 0 0 0 0 0 0 0 301383.1204 0 0 874675.1516 0 206666.8444 2148396.187 571279.7826 0 917592.8207 0 148458.9983 406750.0903 0 1512241.925 0 0 554226.9079 1662804.934 862532.7331 1067684.862 830662.6099 1407418.469 0 571964.8622 1264185.067 1329709.383 655802.9993 475558.8277 597343.1992 299463.5642 323617.0322 788881.7729 0 0 0 0 0 0 493.9968_39.1 - - - - - 493.9968 39.1 4 494.1831_176.5 559869.5222 526406.982 509263.6116 116240.6093 109961.8127 74278.26908 568096.6544 455580.2728 498779.9466 275179.1027 289160.7655 369496.5589 209666.5243 254282.4183 354566.7556 368409.6057 136789.4356 603397.6368 275409.2178 378463.1993 168374.286 216536.1012 281845.0049 393677.6513 0 0 234138.4624 249752.4141 236605.6931 345315.8796 241575.6841 191384.1461 177682.1743 200746.9811 427323.2094 282309.7797 414350.4175 166069.8296 269690.2166 192823.0886 227738.6178 194756.9645 508130.3876 164576.7667 0 0 289923.8223 262633.4904 525771.1702 316408.3968 264481.8147 252948.5591 83124.73198 95497.75683 405204.6674 429045.6324 311284.1077 327215.5488 454543.6574 416571.2415 199010.3479 278712.9351 143830.296 195087.6075 278859.6827 127341.5535 226141.6817 119446.0257 147664.8183 134312.9109 654882.4947 212527.6644 0 0 581630.8624 128266.5721 110130.1004 570348.2653 150010.2345 505205.9202 192161.987 258644.1458 511912.1989 260851.297 126555.6482 289129.8913 173150.5436 399962.8954 245724.4227 373710.7746 277197.5333 335168.3336 22593.90778 0 512358.8034 526654.391 568294.2235 488920.8615 437518.7847 446687.6874 33100.60681 0 478643.4595 452217.2689 411622.5213 326640.452 241026.0001 484963.4117 449001.9755 194391.9766 125887.1562 161174.4527 245146.1733 312143.0044 111480.5409 229997.4016 210960.4883 218363.9715 243969.6575 229082.6207 0 0 251821.7062 239117.6596 186265.2784 236175.7242 278674.5076 205462.7627 204218.6607 249609.4431 257853.2333 264367.3343 344153.8785 255263.8653 314754.3272 285296.6603 785443.7534 148078.2341 312396.9906 239444.8283 0 0 489000.5012 545197.3214 665450.7591 556592.1976 379282.176 436407.0552 320086.7246 296246.6761 290042.1901 308231.7729 208982.8168 219261.115 256701.0987 215418.6719 383115.5813 301238.0563 183291.3641 186697.7309 188258.5681 183269.8992 174407.1547 225626.4749 446144.212 184041.7319 220350.8542 160400.5161 157656.398 174068.913 197558.9707 175641.7254 164760.6023 285640.5297 150456.6184 258557.9256 166839.5345 196992.7492 340228.0318 272433.0633 162664.0464 240115.5088 308246.6854 228389.3465 184355.3454 102208.4924 107332.7291 756388.8494 787889.382 968105.9772 269885.5186 494.1831_176.5 C11201 Isometamidium chloride M-H Unique NA 494.1831 176.5 3 494.1919_183.1 0 167473.8887 524579.8804 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336861.2605 418412.7471 297928.8557 247094.0657 176561.6023 238868.6497 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 427545.5424 513492.3754 501271.3506 376062.358 285143.4869 259487.482 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 442848.3844 390956.4584 559013.5627 375563.9299 321769.1079 350308.6653 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 634928.429 655964.5175 775065.2052 0 494.1919_183.1 C15758 Lankacidin C M+Cl Unique NA 494.1919 183.1 4 494.2848_177.3 0 419117.4774 320219.27 402984.746 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 2145816.51 0 0 0 0 0 2538057.823 0 0 0 0 0 0 0 0 0 0 330487.5555 301167.3459 529039.324 745526.3873 745499.9052 805055.248 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 645985.9366 595755.7599 699566.0927 650497.3312 765887.9907 739456.2853 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 685486.1118 772175.5678 794395.9025 454689.5594 339526.8731 373967.0162 0 0 0 0 0 0 0 0 1315920.109 2554440.312 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 397168.2692 358835.5587 617665.7601 0 494.2848_177.3 C07222;C17705 Mibefradil;Antibiotic JI-20B;JI-20B M-H;M-H Multiple NA;NA 494.2848 177.3 3;3 494.329_261.9 1200327.022 2784037.706 1651232.951 1114623.621 0 0 360314.9784 318626.2592 296386.2402 256979.037 251047.5869 253786.0616 368883.9257 260157.8797 266463.9498 246779.9087 322221.096 319358.2942 344821.1927 265282.5345 300188.562 196195.3458 330641.9568 322501.293 123257.2922 68216.81931 346133.2846 385832.9741 225203.7189 332157.4372 294045.3257 325356.3115 273472.3557 329229.9116 291667.1335 234734.9215 286217.4256 255513.9428 243050.7084 237984.2231 164933.9269 163590.702 167407.7711 118330.2909 0 0 0 1567712.035 1513902.237 1567646.961 2431090.828 2422830.102 0 0 230584.4367 353749.2644 251508.256 258694.0571 232681.1134 259608.2343 224890.3601 230010.1616 197347.6523 345359.6944 366749.8054 306346.6188 349485.5582 465937.421 313548.372 285851.8697 363080.0076 262523.3758 0 0 268940.2045 278473.4165 254604.5967 328009.1423 302168.8084 198041.3635 290933.6316 306566.2667 199948.2513 315596.3744 239207.9707 321636.0795 286426.5538 279412.1354 302566.7925 234240.7366 315555.8806 307397.0023 0 0 0 0 1210593.059 1520488.61 0 2163193.591 0 0 159971.0409 590747.4836 372838.4129 330472.4803 440365.8484 539630.5325 474052.2275 108503.6184 296870.2926 367800.6301 185227.504 117756.8487 371135.004 478233.411 442709.5041 0 259431.5192 468666.9101 0 0 626821.572 365021.3325 307861.1958 399367.5378 306456.373 490682.0015 447103.1242 626490.6799 415741.8004 421050.7581 294167.3548 373139.9358 257269.4625 322860.9837 422542.7093 215546.2241 342345.436 351950.1167 0 0 0 0 807451.4414 0 0 1031992.867 0 0 0 499178.7992 265559.1352 586333.8079 640889.2329 501958.2369 418791.161 527307.3549 397735.8856 411589.6611 721705.4477 240546.7199 0 617391.2225 539529.6116 389262.2857 556962.4306 0 0 0 0 0 0 0 0 0 0 0 0 0 387633.7956 484495.1298 552663.0353 694070.588 268566.2384 0 0 0 0 0 0 494.329_261.9 - - - - - 494.329 261.9 4 494.3359_209.1 549006.2516 373550.7492 315984.1771 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 664941.4695 655231.4141 411258.7729 278474.8146 353996.5931 420419.2853 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 762495.7955 719079.2636 311107.9401 327047.7749 290059.9634 306625.8376 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 741581.7953 625583.0867 560824.9273 378837.6223 314383.5653 300471.5985 0 0 0 0 212665.9732 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 708700.2954 666925.3413 609536.8747 570335.7613 494.3359_209.1 - - - - - 494.3359 209.1 4 494.6775_33.2 0 4182914.075 3245132.948 3201577.702 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289071.8361 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3124711.873 3307518.215 5280196.48 4864121.943 3962450.76 4412887.552 0 0 0 866601.9778 0 0 0 0 0 0 0 962273.6526 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3842337.005 3360135.369 4187160.137 3796678.373 3905166.854 3943023.147 564692.2897 0 471584.257 0 0 0 0 473150.3298 0 0 0 0 1128044.067 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 462057.3142 0 0 0 0 0 4553920.649 4279923.463 4826521.003 3900798.027 3644120.072 4118370.958 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 3591695.827 3930474.805 4071690.728 0 494.6775_33.2 - - - - - 494.6775 33.2 4 494.692_38.7 838193.0096 0 0 0 2665462.134 2819149.775 939121.6945 950905.0331 1081920.582 1040514.781 1721383.174 993718.188 549955.2291 902562.2074 1064287.569 940629.0933 953521.5571 860916.5791 1260521.746 934552.737 1216364.756 2838484.557 0 1403870.329 1354859.199 1585847.135 1205349.767 1078371.944 0 828706.8936 0 873495.1604 0 1764736.894 0 720621.3259 701261.8585 956031.1121 660915.8122 1163630.987 1342350.96 1296303.551 1619191.935 1441313.464 1500459.348 4164754.324 0 0 0 0 0 0 938761.0377 1131845.477 0 0 1611317.016 0 0 1037470.066 0 1434299.756 3997218.691 573788.904 1916455.21 113071.7955 1069227.202 1246243.721 1977959.602 1458206.355 0 1564679.582 160179.832 605182.8981 1569543.461 2461517.229 1798150.967 972629.9554 1241151.211 1175009.718 980325.9714 0 1552965.659 1580169.439 1579050.369 1029327.534 591406.4774 0 784276.3666 1331126.675 1209491.16 1468879.024 1663626.135 1756560.094 0 0 0 0 0 0 471932.4452 780477.7656 1227491.175 1767111.642 0 1321701.882 0 1179376.562 1935643.634 0 673157.8534 0 1538142.053 0 0 830956.1928 997716.1824 1149052.399 0 1262442.756 536884.6532 0 1096704.909 1064196.166 0 0 1157070.356 2585829.391 3558814.932 0 941089.147 807422.8422 0 0 2512825.441 861293.2396 942446.565 933527.862 1845219.152 1215258.665 1844718.101 1499765.003 0 0 0 0 0 0 447944.2845 555879.1399 1504936.817 0 1288259.462 662349.9372 1213328.521 1357507.353 1063915.451 0 549877.3688 0 1847717.767 1716729.823 1631401.955 1306875.387 1145936.857 1607719.012 0 379994.8574 0 0 0 0 0 860976.1761 891489.674 1433886.633 1453345.164 0 1467532.869 0 0 0 1118285.075 714866.8579 3355256.446 0 0 0 0 0 2291597.326 494.692_38.7 C18141 Pentachlorobenzene;12345-Pentachlorobenzene;PCB 2M-H Unique NA 494.692 38.7 4 494.702_35.6 2359031.526 0 0 0 0 0 0 0 3069267.081 0 0 0 1225530.396 0 0 911701.2116 1155380.286 0 1026843.09 0 1604317.26 0 413593.5373 0 3821872.613 1421905.719 1004486.202 1182075.605 0 0 362005.1163 416023.464 1370241.182 1062711.046 0 2804184.272 0 0 0 0 0 0 0 0 1209771.393 0 0 0 0 0 0 0 0 0 1119751.908 0 0 0 0 0 0 0 2371797.181 0 0 0 0 0 1451677.29 0 0 0 0 0 0 1119139.009 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 726169.3108 0 808946.0025 0 0 0 0 1751803.237 2399327.335 0 0 0 0 0 0 0 0 0 0 0 0 0 1162118.234 5038738.37 0 2381863.389 2508019.824 1776119.347 0 0 802636.8914 0 0 0 0 0 0 0 0 881909.9881 0 0 0 0 0 0 0 0 0 0 916392.4308 0 0 869985.9381 0 0 509953.8099 1356805.753 0 1800406.345 0 0 0 1427692.042 399140.5865 0 0 0 1710486.657 0 0 1387751.93 0 0 1145925.723 680186.1663 0 0 0 0 453801.4204 3318956.371 0 1607734.767 1935375.59 0 0 0 4820833.698 494.702_35.6 - - - - - 494.702 35.6 4 494.7106_35.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 528281.4818 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 467074.2888 0 0 0 0 0 0 472565.904 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 644108.083 0 0 0 0 232408.2808 0 733900.3662 467253.6505 0 0 0 728721.1913 0 0 0 0 0 0 0 0 0 0 0 737892.8923 827193.9646 0 546597.5332 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1060821.32 0 0 447531.8459 0 0 0 0 0 0 1306879.401 533063.5759 666930.8139 0 0 0 0 0 0 0 0 0 494.7106_35.6 - - - - - 494.7106 35.6 4 494.7158_30.8 3590363.723 0 0 0 2528827.903 5915583.64 5340197.578 11670165.25 4209859.183 3548428.792 5514608.321 4667073.909 5188034.787 4853493.303 8278093.554 9596869.782 9337463.065 9840474.703 10939842.29 5707206.172 10054612.25 5007465.984 4874319.909 4205327.703 2635201.685 2636218.935 5421811.387 7071765.29 4932772.791 3252538.484 5552566.542 5654954.692 9693418.304 8111624.247 4291456.421 3066477.039 8182903.915 4747887.175 5802407.793 4119566.113 4397244.328 3948924.805 5904116.246 5554113.323 5200685.658 0 0 0 0 0 0 0 6803407.397 5601390.914 4279285.752 7901288.124 4896622.157 8703267.807 6274596.802 6345243.293 6591855.912 8713255.113 2279486.948 8067856.895 5688416.954 8773255.833 6416826.691 4709774.437 6859274.092 4813127.844 7831120.444 6446428.109 5184189.027 3788526.668 6595860.475 4490561.583 7384216.359 6261874.458 6771824.611 5276619.414 7911043.992 6396526.63 8112264.001 4439444.753 6935956.307 4571177.853 7731128.671 6108173.029 6591045.28 9539924.619 5813943.838 10399671.9 3710697.817 1728549.88 0 0 0 0 0 3331501.387 5408858.347 5390753.946 6255840.71 6628378.63 10172232.68 4849851.823 5639389.026 7341891.873 7728487.453 844570.0729 9516203.927 6827750.961 3222808.547 8814261.204 6254909.627 7837498.625 6864819.989 7175222.256 5811391.116 4517130.832 5649070.452 5019372.44 6053566.007 8200734.568 7898114.713 9962236.151 6808340.988 5334252.27 7881578.415 7873075.723 4889884.517 8840096.646 6925726.951 7831765.093 4418138.374 4765824.725 7784269.205 7231803.294 3196687.899 5206342.37 2087820.585 3485117.234 0 493500.3949 0 0 0 0 7589247.868 7128844.532 6815710.747 10055188.14 8071208.802 6803517.288 5159590.307 7700535.098 4295755.58 7810887.163 7261012.008 5794691.152 2506028.981 4623739.876 3485685.74 2656954.031 1963807.403 6589876.887 8706469.413 7094650.505 5968025.368 7492304.896 8367775.656 5130625.229 7381771.579 9805282.997 4662926.13 4349557.187 6933101.541 4879421.242 4630986.419 9668768.61 2502469.186 7604159.708 6465469.63 3213147.596 3811062.202 4063822.452 3885022.176 0 0 0 3295885.375 494.7158_30.8 - - - - - 494.7158 30.8 4 494.8097_30.3 13441123.91 1381360.714 6230715.544 5563759.142 19593188.15 18730216.93 18242328.01 17057302.86 20161420.99 18696020.56 17948108.26 19780979.7 24536516.33 18080332.11 16261164.96 16539519.55 13795140.06 14895684.96 16637173.35 19190015.22 18608689.74 19381787.31 19584193.62 19576444.06 18504094.92 17674688.98 20212939.66 16232794.62 17910727.78 18050876.4 19940338.78 17597890.11 17604339.26 19074575.92 19140302.85 18767969.82 20229836.98 20867785.58 18441682.72 18313795.9 22351086.2 18841198.14 15755614.15 18413326.08 16925195.61 18868606.72 5998694.876 5463650.438 0 2374538.715 6373766.666 5956285.205 16973113.68 17046809.68 19060619.17 16674069.92 18083467.27 18775431.29 19123927.86 19475692.29 19836795.85 21045359.4 22068384.27 19705258.57 18831342.41 18934002.78 16804761.74 17946589.57 18131239.91 21052891.02 17363316.31 18015266.17 18716452.71 17707916.38 18259970.42 16905325.08 16700095.15 18430866.4 17000507.45 18814058.15 19751145.63 17188233.3 19904621.64 21220983.59 18334326.23 24040173.38 18948150.53 18837739.39 18153378.37 19580128.67 17230287.52 17128229.32 17239481.89 17550836.07 6878082.244 6086803.787 2319718.002 2090590.94 6390723.257 6812686.151 18380985.66 17464711.01 17552065.73 18150080.66 19713827.33 20183989.02 21111128.19 20759286.59 22130949.63 18271299.79 18074308.5 17697143.55 19724641.19 16391386.35 17310220.4 16099701.79 19451865.16 17841206.19 17691837.09 19295687.55 19187023.67 17370966.64 21140113.16 18370535.92 14747107.41 13896587.64 20558855.68 17538402.47 18678010.68 18927802.79 19705135.3 17525099.93 17894100.51 18478348.82 22927034.61 18726777.6 17430181.25 20009658.32 19721796.2 19003306.02 17974218.33 18342033.39 7548486.599 6309231.894 2224397.628 3197263.34 7237769.249 7922803.204 19187371.2 17183925.06 18635529.43 19420255.4 17963767.26 19025356.22 19317857.36 19655361.75 18710528.92 19635904.62 17454093.21 19846010.91 20837951.25 20706002.91 18373798.51 19446475.37 17680492.37 19255510.13 16894215.71 16837693.32 17646891.4 18548354.7 14306087.81 19526474.47 17253026.24 16572924.57 18666221.4 18766553.78 16950453.46 18899154.8 14585939.77 16404213.04 20459773.11 20591810.65 19217838.67 20625123.56 21094558.18 18342443.62 19240165.17 6847055.714 7198521.469 2710491.226 16135372.11 494.8097_30.3 - - - - - 494.8097 30.3 4 494.9192_44 0 0 0 0 0 0 0 0 711909.5459 0 0 0 0 0 0 0 0 0 0 0 0 569483.6086 0 0 0 0 0 0 0 0 641877.6397 0 0 0 0 0 607615.5059 311581.7597 0 0 600133.1323 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 494021.7722 0 0 0 328913.2846 883617.3969 0 0 516784.1997 0 523232.6409 0 0 0 0 0 0 0 192630.622 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 333604.6068 0 655309.2847 704098.5431 0 0 0 0 0 0 401766.9102 0 246010.7968 0 0 0 0 0 0 0 514416.8955 0 0 0 0 160360.8702 591697.8206 0 391986.1319 177114.2901 0 0 0 0 0 0 0 0 0 0 0 0 406830.6233 0 0 0 0 0 0 0 0 0 0 422423.0019 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 449317.1211 0 0 0 810955.3402 0 0 494.9192_44 - - - - - 494.9192 44 4 494.9617_22.7 0 0 0 0 0 0 0 45884.86163 0 0 23017.72499 0 13533.34186 148928.7408 32141.18107 0 49311.67901 17640.03121 201588.6751 23242.16034 26609.88437 0 0 24146.26869 12550.2434 0 0 0 29198.45164 20627.72729 0 55306.57 0 22519.90829 0 0 0 0 0 16984.63224 0 40075.20939 23055.92675 19212.67038 0 0 0 0 0 0 0 0 26265.09008 0 0 0 35491.83334 0 0 0 0 0 0 0 308698.9741 0 47880.25117 0 0 0 0 28526.80293 0 10364.25882 0 0 0 21452.89944 74302.57799 832558.7709 57434.61868 0 29789.0608 0 0 0 0 0 0 0 38576.12427 93073.63894 0 0 0 0 0 0 0 0 93188.62918 0 0 71504.40397 0 0 0 0 100729.4688 0 0 54428.51879 0 0 0 0 0 0 0 0 77500.2868 0 0 0 0 0 0 0 0 0 0 0 0 0 184271.2186 0 0 0 0 0 0 0 0 0 0 0 0 0 70513.34367 37687.00326 0 40279.18417 0 56534.55748 45362.17064 0 47695.86739 0 26560.0289 0 71639.13733 0 0 0 0 26824.59099 0 71111.73334 26286.40726 0 60538.19487 0 0 28756.11208 442214.4704 26640.87687 31218.93623 0 0 0 0 0 0 0 0 0 0 0 0 0 0 494.9617_22.7 - - - - - 494.9617 22.7 4 494.9664_155.2 0 102362.9647 0 0 125684.271 0 0 80166.54277 141301.4558 113021.2641 43314.39225 79654.71635 50625.73556 84900.28933 37095.86315 56578.47125 68674.09588 60568.28782 61144.74043 65451.53304 82704.94269 0 90284.18502 63983.75738 81228.42064 75315.8536 88715.66378 87630.46219 54951.64068 75172.34784 112631.2394 58129.49969 0 30062.623 0 112477.2056 0 0 0 59577.19101 0 51309.2506 25793.08358 19421.16852 0 88022.75447 115448.0664 0 116229.4116 60510.07134 104467.9304 0 86562.05213 53587.87279 55956.49764 82784.03945 64817.41798 0 32226.49957 62755.40187 0 0 0 0 72613.52375 130610.8452 60243.95809 0 0 41414.27639 0 72668.84349 59005.95298 72255.57251 0 0 0 66161.00062 79724.46023 126058.8986 49470.71035 47078.94522 49975.81933 100174.6848 61884.38718 56350.60557 0 0 0 0 48488.33305 62301.63539 54562.4764 80304.41356 0 136359.2168 70648.76915 94517.94913 0 0 54143.30719 55061.64933 0 62544.14135 79458.54731 159834.3877 128382.4613 0 37474.41879 0 57680.13791 63375.26838 0 37215.7485 0 71195.34704 71364.92326 67514.93239 0 58897.07825 49004.34915 66665.01575 0 0 49038.17044 0 0 0 0 53576.80048 103382.8866 0 0 0 95428.1491 0 57498.81819 0 0 0 0 49096.10507 0 0 84409.60926 54522.55252 0 0 68462.35083 72934.8297 59599.96922 63469.3716 0 58397.36972 48519.36941 72072.17988 63681.90361 0 90606.79833 0 59618.75191 0 87336.41132 0 0 70520.83161 0 67156.19274 58025.10029 0 126072.5692 0 0 78584.86448 50428.94241 64234.21608 70235.53785 0 0 0 0 0 0 0 0 50694.4382 54340.30971 0 0 66571.89894 0 494.9664_155.2 - - - - - 494.9664 155.2 4 494.9915_44.1 0 0 0 0 0 0 280981.276 0 1318388.4 838013.9374 0 0 0 0 0 880683.9498 0 0 0 0 0 832185.6767 572353.6517 0 0 0 1021378.712 0 0 0 1586094.157 0 633344.0189 0 811281.7756 874977.6603 1313163.546 939389.6702 1269922.652 0 2239602.393 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1492799.187 0 0 526809.8976 881446.1154 1617026.567 943612.3316 0 1379440.596 0 892388.1366 780310.6633 0 672206.8761 0 0 0 382706.2414 1110440.886 929765.8929 0 0 1181203.969 0 0 0 1266907.169 0 0 1706487.246 1248736.579 805994.9027 1451355.769 0 0 0 0 0 0 0 0 0 0 0 0 1112392.227 0 1473404.592 1582591.319 2002855.905 974601.3629 0 566782.7032 0 0 1183033.246 0 892822.5664 791582.8045 0 0 1877985.566 0 0 0 1673567.871 417427.2638 0 479392.3076 779251.9036 675337.2496 1564521.766 0 1004663.832 856538.5219 977957.7758 1178715.303 0 1527371.481 0 1099336.015 477766.2174 1400483.408 0 0 0 0 0 0 0 0 0 0 0 0 813715.6144 0 0 1513182.019 0 822831.2792 0 971455.0672 0 693268.2981 0 463699.8389 785740.1631 0 543952.7427 0 0 1054922.866 0 1520233.112 1486496.389 0 0 0 0 1969917.424 1966541.391 442779.4149 981503.5809 844498.5546 942911.2505 1249501.265 1042183.469 0 0 0 0 0 0 494.9915_44.1 - - - - - 494.9915 44.1 4 495.0459_197.1 0 0 0 168211.3018 116039.1907 0 0 0 0 0 80191.2833 0 73058.82503 85699.05936 119280.7168 0 0 271725.5051 101044.3179 0 97091.84729 0 0 118425.1821 99460.82807 0 0 0 89361.51531 100794.1615 0 109467.0827 0 92119.73939 0 146749.8869 0 0 0 174288.1002 0 109541.6292 113365.3527 0 0 0 278107.9946 184991.4572 0 0 199263.0161 120768.6131 254506.2528 218425.6175 301192.6189 114387.641 80458.41223 0 114118.9155 75415.57419 167550.2006 0 0 0 0 0 110904.2808 0 0 88529.56253 0 77136.19575 72998.87572 111485.2223 0 0 0 54337.33064 78243.14345 278369.9485 66486.28765 92848.39818 107045.5289 0 122782.6811 134190.0106 0 0 201542.834 206719.1192 94058.80749 120677.7409 100344.7872 74651.51476 0 0 111309.4292 107872.5198 32248.27008 93070.45813 390633.7659 356468.1965 296142.3904 112722.0814 118164.1732 0 134544.1205 174323.4986 76118.88951 150895.2563 82861.45277 85267.46487 132657.5397 93689.98896 177222.7646 164154.3355 53971.19745 55538.21696 115026.6768 75516.97489 123341.528 86168.03187 163716.2352 138845.7685 108398.7012 150826.1085 97476.65095 0 152298.9554 68217.60767 158839.3438 0 188674.1244 178872.4321 88711.02236 0 119023.7455 151906.295 124478.8437 187251.8212 157892.0198 140587.9623 0 0 213241.1642 89127.53641 80854.08953 76801.40593 293436.1598 310795.1498 352054.3742 276576.4993 148128.6952 100308.2993 86195.67266 103508.744 222958.5104 189924.7926 119209.4635 111042.8714 47978.19913 137415.6385 60686.40759 127823.1128 0 115023.3558 0 102651.5955 118518.0843 162871.7649 68529.40304 203649.2765 165663.8511 118015.5781 105625.9123 110333.8756 127156.8589 218162.1753 165995.2453 118062.3631 174277.5004 168381.7165 154451.8982 200609.2584 131218.3508 150733.0635 91927.13128 35377.56741 0 127214.6182 119164.4112 495.0459_197.1 C03486;C18543 CDP-N-methylethanolamine;Flupoxam M+Cl;M+Cl Multiple NA;InChIKey=AOQMRUTZEYVDIL-UHFFFAOYSA-N 495.0459 197.1 4;4 495.1167_45.6 800259.6772 686379.6316 565328.381 375505.1476 0 0 0 0 418037.7346 0 0 0 1256743.579 0 0 0 0 0 0 0 89443.37721 0 0 0 0 0 0 0 0 0 0 0 0 0 1111773.306 0 0 0 0 0 0 0 0 0 0 0 369174.2792 279235.4871 746083.9094 269603.2566 426003.2685 486482.7079 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1081042.345 1422254.658 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 467059.4026 408385.2042 339072.5386 378110.7165 351760.6118 412734.9121 0 0 0 0 0 0 0 0 0 347240.9149 0 0 0 0 0 0 0 0 0 0 0 0 0 1454216.177 0 0 0 0 0 0 0 0 0 0 0 0 0 1608739.798 0 0 0 0 471784.1667 273686.4125 386991.7239 414732.3499 359241.3371 231815.5099 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 538010.7807 489385.98 531676.6295 1421122.569 495.1167_45.6 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 495.1167 45.6 3;3;3;3;3 495.2423_278.3 68591144.19 10619871.5 3098403.097 3090547.606 3632452.049 12618633.85 44181221.66 51649301.16 55158972.5 47306740.51 44477753.2 46431793.06 50972196.83 45778617.32 57499298.55 42089807.65 46413076.11 55816203.32 49882877.26 60917223.41 53136726.03 39018719.99 65185307.55 57430465.51 29137468.87 27051863.04 60650889.35 54303072.94 47119479.34 47562358.83 57808606.07 60277188.05 57006882.26 58052051.02 56052097.64 48396680.43 62655088.39 60033241.85 74114047.65 68438657.1 60501605.38 53232142.4 44229045.91 45452836.56 29991782.07 28892240.92 26668682.13 17271664.67 3959524.188 6238696.334 6129748.57 6423445.544 6437129.33 8242854.908 24749852.69 34470206.4 34785350.9 40626471.49 42323707.52 39573125.69 41247129.87 37981931.98 36233787.01 71217491.59 76844927.5 77117716.79 70306155.47 72681611.02 63670766.15 64932162.58 64957644.1 55579661.47 37458045.49 35820079.8 57831500.7 55905345.62 53162314.5 58467603.39 53699308.13 47226910.99 56139515.94 54787323.62 48845599.98 55412564.49 53794842.34 57891083.93 56328293.57 58422062.29 57430324.92 52859805.01 63823878.81 62465332.66 30633460.2 28820435.59 22415556.1 19569903.54 16631106.49 9213983.751 4261307.542 2455804.599 3355734.789 4371445.919 23898815.49 43145677.09 50876275.86 57383037.07 55290298.37 64081885.94 53973930.69 57124972.92 49937880.95 52936586.32 42464216.9 48342950.5 55168247.26 60217631.31 63564224.23 50118180.69 55486875.45 59063440.28 32856007.63 29130554.99 66844614.77 65261340.94 58926320.89 55046356.39 59465477.06 58746690.35 51981466.85 55597936.54 55866083.27 61495544.67 59347610.83 65638131.63 55584547.6 56509078.4 64142917.02 66039002.26 60382450.65 65032100.96 23749563.66 23117126.27 11815529.17 15106050.07 22226627.33 7256531.024 6134849.038 6770847.415 8942297.703 9961480.443 24813911.99 42499163.83 47622235.63 55684942.31 55769996.33 52067432.63 50819479.23 52101814.58 53713729.41 56912078.96 46566305.36 41961592.03 49443567.11 53596970.59 51959989.79 56857038.73 60873133.33 32332409.17 31320012.99 61711682.41 57768438.52 61199661.9 74164099.51 62584751.3 59120398.53 61776975.07 61829359.88 68499274.2 56716042.77 66156423.18 64995351.52 65017460.38 62154024.02 69364035.88 60164033.39 27120919.16 32028987.5 16186387 15653443.81 22291276.77 15897961.91 495.2423_278.3 C01552;C16259 Amastatin;Petromyzonol 24-sulfate;5alpha-Cholan-3alpha7alpha12alpha-triol 24-sulfate M+Na-2H;M+Na-2H Multiple NA;NA 495.2423 278.3 4;4 495.2755_112.6 0 527592.8048 351223.5324 503794.1008 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 497576.6758 331591.1949 706214.4332 300701.1528 640206.7458 537384.595 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 612730.7817 390016.2428 333471.2875 606950.1221 640144.5179 667119.9693 0 0 0 0 0 0 0 0 0 242168.8162 0 15395.42264 0 0 0 0 0 0 0 0 0 0 24348.54741 0 0 15159.3501 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 505935.0716 448735.9671 435701.5301 431539.1934 476395.0033 467634.2851 0 48748.17615 141640.4182 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 609165.9854 433642.3358 465430.7464 952556.9267 495.2755_112.6 C09286 Absinthin M-H Unique InChIKey=PZHWYURJZAPXAN-RTZCNPNXNA-N 495.2755 112.6 3 495.2929_45.2 1100181.177 1800698.469 813520.6629 1006792.648 63463.8242 0 0 0 0 0 39355.7098 0 0 0 52872.93858 0 0 0 39950.83611 0 0 0 0 191185.8313 0 0 0 0 0 53303.09148 0 0 0 0 0 279936.2307 0 0 39762.23687 0 0 0 0 39310.49487 0 44185.56099 762348.7623 626097.8335 2450007.743 1854543.3 1404387.987 973281.7224 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 779655.9085 916178.0075 1566948.665 1863984.2 890070.7491 942837.9807 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 729165.4726 707552.0211 1886021.148 2022073.561 969338.1514 881622.0033 0 33964.43723 0 0 0 0 0 0 15643.17717 0 0 0 0 13123.45993 0 16290.01932 0 0 32259.30593 16131.57267 38139.63521 0 0 0 0 19984.73424 13960.79413 0 19458.35902 32624.86076 0 29947.88373 0 24943.46181 0 0 0 25948.14416 21435.08491 903763.7861 976165.4022 2094784.158 1562853.215 495.2929_45.2 C08834;C16500 Polypodine B;2026-Dihydroxyecdysone M-H;M-H Multiple NA;NA 495.2929 45.2 3;3 495.3147_271.8 11704165.96 21376379.08 11722665.63 12658758.24 6153225.612 7808518.975 3830745.138 4877374.3 5773789.055 5210516.435 6484674.87 6032973.142 9838605.022 2055911.69 9493992.203 6924687.252 14711001.85 9896824.665 8579488.355 7311988.983 10446232.33 9648513.154 10407650.34 6659976.594 7066610.521 7988939.985 3412654.811 18840958.76 9185842.157 3328487.128 3460366.313 6883547.276 8614428.199 10585147.83 5738359.882 9915607.464 8135192.871 9034073.321 3081140.725 5019089.53 19285056.83 8981794.129 18464699.92 11407699.03 9694605.032 10052286.92 25839838.17 24473612.45 40750563.99 47002731.34 21439287.88 21140252.15 8604297.29 12545928.51 7156257.446 11714828.82 8879682.233 12742464.03 5081718.231 6992970.132 8582158.322 7135413.79 9784092.872 7720160.618 5979924.728 4289886.692 5759539.614 5448536.068 8897858.85 6734748.543 5826524.964 9222809.523 9440498.4 8463574.813 6344730.638 7104878.59 8118217.225 5460875.393 7667085.12 8041581.954 5790583 5262173.869 5556193.292 8541201.294 4075261.214 7021925.176 8865946.953 7924210.198 9885376.973 5687092.208 9398222.762 8923353.205 8721616.55 10920191.39 15758569.47 13629319 35890740.91 33988215.76 18516317.03 16965630.28 3692857.169 3952752.235 7983915.437 2711528.903 4978829.565 5930107.624 5524021.513 4833104.371 6066208.852 5822396.704 8427354.712 8866121.233 9018786.972 9168954.803 7356744.565 13944804.78 7808703.33 8511000.656 12964586.99 11393554.95 13980308.78 8126074.603 7604891.414 11360629.06 15771981.47 9493935.227 6924016.493 11441624.56 10859686.59 8085861.872 9002869.705 9126526.375 9877101.69 5325198.288 9663510.648 12457354.97 7131167.696 8917520.762 17150529.31 9110790.502 12274284.49 2817928.844 12786822.63 10401036.89 40691047.37 27779854.13 10601810.52 9728293.489 3791362.875 3563466.369 8195891.746 4625059.017 4218191.743 4421476.705 9498511.472 8622365.702 5855228.864 3547028.251 10238982.53 6734533.654 4712389.873 5596279.299 6640457.372 5065944.212 6080271.754 9016203.808 7820287.794 6267731.194 9844916.56 3922117.431 15579992.9 18136666 12372202.01 15434258.94 17010816.58 15073484.37 9562960.609 8918014.417 14222619.71 13248852.71 5037860.787 10304407.82 12012545.85 10517603.79 7710025.412 11326229.98 14926846.14 12256797.86 18121903.13 38524736.74 24847160.13 495.3147_271.8 - - - - - 495.3147 271.8 4 495.6716_35 1096522.788 0 0 0 140637.2975 441399.3305 0 144593.3866 104446.2106 165304.6968 204539.8601 0 0 212182.4027 172530.5088 249609.4837 272737.9707 150125.5107 178301.197 45659.0417 205621.4277 176364.5229 114987.0147 55687.80597 111331.5162 165575.6124 182934.2259 240077.6308 0 129517.3067 218992.6479 436781.43 185740.4365 0 133368.0785 133328.0463 392344.0591 127791.2672 55241.63314 64114.81676 0 254562.5375 175067.4331 255449.9955 105601.2094 138477.6534 0 0 0 0 0 0 0 82882.15885 265898.7353 0 0 633182.9009 51170.42351 0 74526.7259 393517.3226 234806.5006 312099.5787 253367.1328 100999.4586 0 135418.1424 279207.6255 178029.7403 90698.53162 0 0 0 0 191047.2614 381339.8764 186536.4086 44939.20074 0 201909.2696 224869.3755 80505.70782 130562.2329 0 266415.5925 282572.8388 122208.4379 0 0 193613.894 204951.0833 95776.28934 133557.6386 0 0 0 0 0 0 145236.3926 18645.00566 162559.7769 101354.8246 131109.5796 104066.0808 269022.4101 172678.1166 0 151685.2539 0 50937.0713 239517.4531 107850.9766 370272.2957 105804.3657 0 0 121724.2459 360834.2867 57199.11092 474752.6989 95234.18889 77409.33574 554497.7178 634754.7407 88188.80904 277063.236 0 355912.3067 133166.4915 120783.8162 313999.6243 0 138887.2631 79655.41051 141368.6209 93557.70968 0 260157.0401 230275.3962 194446.3598 0 0 0 0 0 0 51228.83062 44329.90124 130878.0435 356150.998 286264.0584 59810.99042 222829.4249 79621.24636 0 42180.36738 80135.70825 271306.6923 76901.2201 411508.6723 182300.6169 158798.8306 122588.5389 214782.1017 176087.7139 99862.14996 276222.7902 67523.98282 377416.6578 482946.8696 262596.2644 100046.9117 212648.775 159282.7304 0 113670.6592 238975.2396 158648.3354 201068.5202 171588.6034 71980.49163 342953.036 96193.30964 237486.0322 302928.7341 0 0 0 333244.7094 495.6716_35 - - - - - 495.6716 35 4 495.677_30.3 13725024.51 7264268.815 4676228.649 3185594.332 7080887.629 9262066.431 22108976.48 20813069.85 11968347.97 18580159.36 18740779.47 14496443.21 10881998 19307719.9 20298402.79 21977771.47 15407607.51 21721030.59 18580248.32 19851803.02 19212438.73 18043545.49 17439411.71 15702805.24 12849424.41 11345087.55 18563007.59 17174042.86 19593343.71 16700498.96 22563735.97 19472073.54 18193479.82 18020394.7 20278441.62 13602392.7 17206769.16 17114034.62 20081937.56 17166539.1 19858531.78 18112105.71 15845276.34 15947447.72 8596609.301 7293621.556 1999689.885 2356483.544 6623971.54 647188.0306 1647452.086 3941915.914 14283351.67 17067282.07 16907921.46 18800735.12 18166613.89 15505381.54 20587088.42 16832756.45 17423062.31 20429176.94 16335658.66 17693184.42 14387813.62 16720144.32 16172384.66 17354061.79 17898467.07 16957735.43 21660676.08 16632658.02 17129684.76 13851127.87 19370168.37 19665173.34 20398206 17986373.96 15728797.06 15341142.36 20872648.25 14654998.94 13609039.56 16885062.49 19049875.7 15022224.08 23270175 20830385.23 21436399.93 20537633.71 19561794.55 19523907.41 10936281.88 10374982.72 1535989.476 0 1757794.838 3300619.365 2883751.215 3578742.547 14558140.89 13406778.69 17312064.22 20171762.24 17331614.66 19334234.95 17319835.16 22032471.64 19992134.24 10916662.6 12346608.92 17864021.24 13631718.98 14270263.71 19243933.6 18789770.92 21091112.49 12886689.28 18884722.89 16930089.05 17206837.26 14079685.34 20479820.9 18262363.65 17367848.96 14404247.07 21199402.23 19048177.96 16179097.6 9076458.535 20021271.41 21835882.79 17292948.31 21693288.66 20682399.81 17660917.88 16705934.19 21761280.52 14089252.58 21895911.91 12379651.21 14779741.7 3089205.514 2126150.3 1741321.746 5212973.536 2121062.03 3983823.717 19961522.22 16073725.75 13755028.45 19895975.04 21051742.87 20681855.9 18252593.9 19878227.23 19573383.15 14567920.21 19297627.02 19407080.2 13173091.43 20993902.41 11615646.11 13819271.62 10156916.47 21081094.98 21358394.51 20392148.15 14353898.31 20895643 12468998.75 15303391.36 16509478.19 14758555.11 9442557.43 14404231.4 18416766.05 16955007.92 15285757.72 17463209.22 11210722.1 24125992.34 20299830.6 13713409.16 19383293.34 16445723.7 13966565.05 2261629.14 7265989.706 4465955.635 15156424.6 495.677_30.3 - - - - - 495.677 30.3 4 495.8329_143 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114748.7448 0 141021.0764 0 0 127737.6891 0 0 57948.18715 0 0 0 0 61673.99301 140728.8026 0 0 0 0 0 0 0 46349.48429 158704.2118 67240.43876 0 0 0 0 0 0 0 0 0 0 0 0 0 126811.3421 0 0 0 87546.1748 117469.442 247574.5999 0 67291.03931 90852.99629 0 0 0 69544.43891 74215.18195 75383.90271 27834.6042 0 87408.93394 0 60476.19254 46740.92913 0 133665.3118 0 0 88940.31832 76610.37641 0 32009.58277 0 0 0 0 0 0 0 45169.17979 0 85762.66469 0 64095.3767 0 0 0 0 0 0 0 120122.3906 0 0 0 105550.8657 101224.2437 84503.60557 0 0 0 0 0 0 0 0 81489.91531 0 66421.46398 96878.19293 0 124408.6608 0 81947.98427 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 141010.742 0 0 64885.47057 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94799.40902 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 495.8329_143 - - - - - 495.8329 143 4 495.9408_45.7 0 2813383.254 450373.5191 106623.2821 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2432769.815 761231.295 269272.7982 1378037.612 380377.6659 103564.992 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 1807508.072 1056073.315 1484891.961 1189996.744 427077.1638 97271.03758 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2729833.295 502288.8488 877137.3296 1035945.885 425044.132 202893.7521 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1158437.28 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3254963.443 831647.9411 685418.6863 0 495.9408_45.7 C05686 Adenylylselenate;Adenosine-5-phosphoselenate M+Na-2H Unique InChIKey=XCADVMZZFPIERR-KQYNXXCUSA-N 495.9408 45.7 4 496.2431_278.2 18487375.25 2824852.47 0 0 6200430.962 2380095.238 9103442.298 9377628.875 12478450.27 10459490.54 11068623.15 11169827.04 11930936.2 9818014.166 13460120.77 10360133.12 11858675 13126697.4 10404894.98 11126892.37 12734522.95 9710839.675 15373128 14003918.78 5469491.99 5832687.946 12815212.48 11599593.34 9539167.087 10445419.27 12892750.13 13110633.73 12686360.02 12710326.12 13719602.78 11176577.97 15951538.62 14948394.46 18138547.39 17654040.97 11875694.68 11191974.75 9158525.222 9765759.044 7078750.967 6616263.119 6034519.708 3943526.214 1419095.503 0 0 613287.0089 606288.1416 1445123.068 4140059.425 7077396.968 7474724.994 8743353.305 9981378.239 8739304.427 8982491.541 8977033.571 7731493.276 15848251.36 18844630.37 18514987.49 16815576.49 12480627.09 15790119.66 11091829.02 15668194.14 12946737.31 8345158.429 7871239.504 9070721.164 13320626.65 12991530 13659543.42 12344909.2 11742985.76 8853530.675 12224252.99 11451671.9 12904594.82 12904815.22 9059713.88 13528797.97 9059244.898 14190623.6 12628777.29 15378832.52 14818234.68 7257964.557 6387773.583 5594957.289 5106565.518 3215890.763 1013112.937 396512.1308 571840.965 414266.1806 568235.425 4273443.293 10046291.85 11412223.96 13548336.69 13901992.49 15105601.28 12446193.95 14190489.79 12140870.16 12761924.03 9939823.861 11599418.46 12631570.97 14117441.31 15770473.36 11924641.84 13077871.46 13530992.01 7499304.787 7240102.936 15627970.54 15450808.72 14145627.92 12392524.01 14527493.74 13133922.94 12651170.97 13034060.53 13410152.8 15250719.13 13512413.22 16134544.32 12608548.91 13786178.64 14252494.36 13722553.53 14514693.23 15123387.92 5312948.286 5053873.928 3170714.015 3338993.112 5049309.188 1934099.905 1676572.866 1111263.03 1245474.214 1337685.066 5109524.077 9344096.203 10967079.41 12744627.72 13016381.05 12228022.82 11344748.96 12144572.67 13135977.6 13649753.12 10959080.04 9664121.166 11566754.66 12709491.31 12176431.04 13251647.15 14181855.48 7666328.517 7266388.355 14652626.09 13580918.46 13969467.98 17905436.51 14771750.36 13846330.79 13803216.63 14645455.47 16275329.63 12972158.75 15405048.17 15201338.02 15567185.61 15039429.04 17480614.85 9456134.927 6261576.786 7070343.278 2971943.132 3100887.311 4603258.867 1912826.189 496.2431_278.2 - - - - - 496.2431 278.2 4 496.3008_204.4 1238072.378 1064360.302 880732.1282 846379.805 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 0 0 0 586802.8408 783605.3189 1080083.794 849065.5656 1260881.98 1015099.634 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 44597.81861 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 848560.0496 802607.1904 694808.8689 622226.0395 832959.5406 715877.5495 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 493297.6056 0 807866.8127 924501.2585 690451.027 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175600.2184 219408.0532 187797.2061 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 915656.4956 1136066.231 893882.1382 975753.3104 496.3008_204.4 C01747;C03108 Psychosine;Galactosylsphingosine;O-Galactosylsphingosine;D-Glucosylsphingosine M+Cl;M+Cl Multiple InChIKey=HHJTWTPUPVQKNA-DWSXXLTBSA-N;InChIKey=HHJTWTPUPVQKNA-KEVGHMQTSA-N 496.3008 204.4 4;4 496.3177_287.1 309155.8475 396698.7888 230778.8681 284935.7141 622104.1316 650440.943 1793020.115 1659447.595 131163.7866 168865.8048 285032.8897 437466.3812 454885.2743 148112.5318 246937.625 413256.3849 862607.6894 318152.9756 575474.1965 2104680.474 771685.2759 523584.8967 3660440.496 3344379.798 306910.6727 252185.8041 275443.9694 362735.233 374060.7294 670517.1332 3253214.795 3146866.286 313016.3037 291205.2852 309505.9242 254829.119 506416.283 433707.2952 5256810.812 8257642.305 1976120.01 973915.2973 468625.4784 747971.6439 610117.6316 646201.9216 528144.8072 625676.9062 1381799.905 1374337.803 606573.4265 638782.7241 1009393.717 736742.6513 832469.6927 844217.7753 602233.8967 718567.0249 443212.4245 448096.6323 576025.6175 516344.1523 2386342.967 345634.2867 0 0 331703.0797 6639472.16 0 6260536.197 341679.733 331736.2948 365471.7695 402692.7423 4046198.77 0 327882.3668 440934.8026 0 322787.8378 3528624.967 369226.6651 448570.3454 337050.0923 478466.1095 0 337752.2661 0 418682.3028 334351.5828 351068.4429 408766.5642 446450.832 419635.1216 338490.8417 499453.4954 1172286.031 810173.0501 1045685.655 469072.8458 706972.7446 627483.8391 785616.1503 437125.5293 597275.2024 433846.2887 6558627.855 431470.9151 624813.753 494520.8703 1432452.716 1313423.848 399093.2445 776409.3681 452079.8197 884338.225 605189.2782 656613.5078 463724.0419 465190.2053 480635.272 451113.8865 339635.3278 521400.9422 1461535.116 1588035.375 866665.7574 797048.6893 692350.9818 3920041.918 898536.6213 956986.6792 797120.2095 510145.5595 682732.7532 654404.6035 7555831.419 0 542700.7974 560879.6606 699998.7068 947448.1914 994275.8119 1383951.359 647756.5167 0 368070.8749 251931.8196 859927.8877 499916.9775 469637.0068 0 0 0 0 0 0 399849.8309 1448952.73 0 0 0 0 0 0 0 0 0 0 1442705.849 6778533.715 2190640.348 1223186.142 1528415.388 2323054.883 2184089.285 3255572.046 1043055.022 1324122.771 1365475.032 318285.5013 405006.0424 1448360.418 447149.4885 6060687.753 3441997.025 2462880.958 1130041.966 1408264.032 2259741.256 139287.917 496.3177_287.1 - - - - - 496.3177 287.1 4 496.6761_26.5 0 1399566.187 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 0 0 2051627.139 1682952.985 3452126.647 3001061.814 0 1353659.337 0 0 666893.8543 0 0 0 0 0 1832557.414 0 0 0 0 0 0 0 0 0 0 0 0 2099008.172 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1899749.075 1795813.488 2952891.171 2611281.484 0 1744554.557 0 0 0 0 0 1885317.965 0 0 0 0 0 1381691.677 0 0 0 2116499.005 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1729781.341 0 0 0 0 0 0 3176568.751 0 3312678.237 2694897.92 1292184.78 2489704.57 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 2472873.846 2817801.09 2266137.045 0 496.6761_26.5 - - - - - 496.6761 26.5 4 496.6935_38.4 0 0 0 0 0 0 622926.1056 515812.3223 1801071.533 0 0 0 547897.5216 1112016.854 733474.5477 0 0 0 1051617.872 0 0 0 0 601835.9732 2500569.173 0 545044.0517 0 1541589.687 0 0 902229.6412 0 0 502065.5184 1539784.486 0 0 0 715949.7675 0 0 0 0 1329713.981 2633006.635 0 0 0 0 0 0 531734.829 0 479377.3314 498121.4797 0 0 0 0 863092.267 1414496.466 1407054.403 0 2258274.181 0 646940.3532 0 1394580.381 1012260.638 1038212.089 773780.6696 401413.8385 187232.0472 1529853.73 1972026.826 694046.9893 462506.292 867724.6668 529491.3893 1588515.246 1411347.877 1417865.513 0 966041.117 0 0 0 0 0 996966.0699 0 1343872.426 1396893.783 0 0 0 0 0 0 0 795450.6728 0 1429583.894 0 0 0 302453.3159 0 1790008.946 0 0 990886.0386 0 0 389115.4287 0 801887.9835 0 770705.7176 323227.2134 0 0 0 0 3579150.767 0 1496657.154 0 0 0 0 0 0 0 0 653611.8432 0 0 0 985735.72 500610.3448 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358803.4078 0 0 856254.4404 0 0 0 726272.4031 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2164303.958 0 0 0 0 0 0 0 496.6935_38.4 - - - - - 496.6935 38.4 4 496.7122_30.4 0 0 0 0 0 0 2281647.853 4883296.484 1512500.574 4391483.855 2600933.335 2231230.037 2910843.033 4224249.735 2895079.942 3672466.414 4207428.841 3675177.308 4880681.887 3377643.907 4069782.022 6548829.991 2897113.842 2520814.594 0 0 4155973.648 5297400.523 2536043.312 3449338.522 5083204.502 4970028.319 4723251.961 4066741.203 3050933.012 3210262.607 3646424.395 2576047.239 3144083.158 2241752.99 2576692.134 3865298.641 2376141.774 4565511.989 0 0 0 0 0 0 0 0 3642929.476 3944806.632 3355847.06 3224847.648 2751118.248 3114023.213 4306290.362 4195578.521 3229807.554 4691701.396 2305728.867 6747485.276 3595770.465 3255367.926 3164382.203 3095770.834 5291569.239 3168189.46 5180979.704 4539350.688 3477927.261 1936758.086 3037233.751 2735399.994 4134456.631 2450384.635 3357493.786 3485069.246 5479960.673 3736462.678 4250696.507 3088830.061 4240187.322 2879450.91 5568225.322 3832419.233 3475172.803 3542858.23 4377196.708 3626054.932 2175566.476 2671639.275 0 0 0 0 0 0 4664372.145 3916904.733 3635171.612 3349994.196 2786650.856 4113505.172 4818247.749 3396525.035 6464535.951 870050.283 3065322.381 2973240.571 3091122.957 3590188.606 5766946.325 3098868.818 3030729.149 4433940.83 3817830.292 2958379.177 3461843.133 2190827.953 4168861.524 3897748.769 3322439.531 3854605.946 4437535.406 3159528.66 5027898.605 2369389.649 0 3793278.205 0 6290536.378 4299926.658 2602373.156 4480629.86 4483999.927 0 4066671.946 2480151.787 1931164.24 0 0 0 0 0 0 4476622.414 2793235.24 3809984.61 4338504.541 4559543.139 4655223.966 2763917.605 3669773.697 3686987.448 0 3018681.825 3356971.334 0 1674589.769 2731036.224 1766946.115 0 4851353.743 3635475.951 4315603.425 4685377.99 4444838.174 0 2526586.151 4851886.817 3281333.063 1526547.625 0 4011431.698 3184479.059 0 3875746.957 0 4350456.147 4576366.795 5353646.63 2164238.88 2092827.392 1519315.172 0 0 0 0 496.7122_30.4 - - - - - 496.7122 30.4 4 496.7279_25.1 3386529.97 4238027.234 0 0 3793462.747 2904699.583 1620891.296 3957679.141 1270435.075 1513160.838 5050978.692 3587961.671 1169968.64 2599921.021 4337600.606 8461297.198 8495734.403 3737263.745 5443095.78 3058395.06 5799212.092 3370069.703 1335353.234 3646564.722 2617749.306 3081659.033 815217.0768 4649772.659 4468589.21 0 2004762.333 0 4047479.985 3542285.29 3146479.132 1074929.934 4072105.722 2261817.462 1138195.843 1608887.674 3848730.031 2708168.927 4330732.095 3262947.648 3503550.469 1573953.059 0 0 785734.0676 0 0 0 2917631.333 0 3096501.811 6536905.831 1872952.365 2637993.401 2027468.808 2803122.73 3738133.984 2556737.382 5355897.049 0 1751272.04 2319206.022 2875499.054 2626157.561 0 2389064.212 1614514.498 2422799.611 3616330.752 3626344.035 3782440.892 4105130.705 1422696.381 2969913.513 3101910.718 2131615.236 0 3503248.561 3455935.807 2187753.577 4209483.039 0 0 3325343.469 3420248.334 3698497.069 2088410.577 8173680.865 2377684.256 3680957.785 0 0 0 0 0 0 1959186.237 0 2621827.989 2152279.37 2382709.939 1607908.918 0 0 0 2437857.049 5313030.625 5968018.946 2284910.144 4705439.505 0 3748806.881 4565972.556 2293341.567 1866786.389 1475805.406 0 2386965.335 3601532.81 4386661.433 8674588.182 4143370.441 1494717.983 3902139.417 3751521.158 9253380.985 4292690.177 3919446.228 4666169.43 0 0 3333149.198 2326899.264 0 3152941.73 1650030.835 1835570.24 2464799.011 947136.9825 0 1355367.845 0 0 0 1441686.865 1251471.14 3632296.582 3570048.39 1089073.057 0 3531649.032 2521015.589 1528482.741 4073232.779 5041167.645 3357644.674 3455448.161 4839654.587 2210857.662 3801443.745 2117661.108 3365269.055 5336045.733 3376632.633 0 3732620.675 4990131.116 2646894.545 1888466.989 5991804.633 4423257.079 1692443.117 5254052.05 2199300.663 5625267.385 5946343.368 2637566.179 3285926.424 3965760.702 2026321.068 2768573.855 1896549.568 1972300.623 0 0 0 2294095.699 496.7279_25.1 - - - - - 496.7279 25.1 4 496.7654_26 8151718.829 9949335.655 8644607.674 12236741.84 4692943.12 4629940.322 6271345.501 6624733.308 4825830.481 5408382.408 5410603.507 4341999.07 3487147.678 4130912.117 5766091.257 2651751.611 3901194.898 5480531.25 5121040.172 4448545.795 3678078.788 5202588.651 5194672.218 6101074.839 4902315.189 4796586.272 3204128.418 3425396.404 5504536.397 5066777.094 4947189.263 5418110.392 4413903.666 3795008.26 5592217.148 3886783.529 2929035.259 5067411.556 6421552.478 6158843.084 6366845.051 7448240.225 5115099.303 5586942.318 5164875.714 5061231.917 12399550.08 12608334.74 10425908.62 9969442.712 13238477.41 13162327.38 4977515.191 4777366.923 4952799.009 5271858.069 5714038.646 5669942.122 5036260.471 3517865.754 4796748.344 5047435.756 4846539.449 5850248.679 4736480.386 4739479.37 5538070.603 5321925.6 4927195.678 5831175.856 5123685.711 7408967.197 4718406.326 4738287.397 5874848.935 4964324.768 5648506.022 3660243.6 4520641.644 4284762.589 5162391.757 6235541.491 2802900.257 4101569.379 4936874.526 3755243.762 5221934.681 5373186.901 6098523.928 3566713.634 6009879.038 4394810.509 4877947.717 4488297.699 13966247.27 12588964.74 10274085.23 9160288.149 13280931.53 14078516.64 5710198.496 5657323.607 4545894.199 5312571.443 3612380.046 6050438.019 4704241.242 6489934.54 4577531.624 3619550.569 4813613.221 4689476.407 5780012.5 3853563.432 4943424.34 5374036.309 5883628.295 5791994.716 6025601.701 6404903.445 5775662.338 5685221.767 4625624.245 5061900.283 3239486.323 4541876.992 5528062.935 5560181.401 2847836.784 3429107.769 4803475.211 4245340.268 4724967.599 4243983.181 2986166.557 6208391.657 6061722.021 5435111.929 6290257.602 5819435.182 5313431.816 5334465.221 13107264.41 9195845.868 9134359.572 9608637.305 12811890.06 13259882.44 5204870.959 4831695.468 7131269.073 4949583.601 6685699.397 6263198.737 5729840.741 5545624.776 6461707.239 3343218.034 4512061.944 4803544.042 5510771.654 5415877.573 5095091.354 3940839.836 4758056.145 3967983.789 3921006.701 5229759.275 5707187.892 4574280.55 5079212.476 4054737.743 4404118.448 4355252.138 4777209.563 5081932.015 5188539.273 4768328.538 4270966.443 3760657.125 3502207.168 4154263.444 5295060.137 4832245.091 4990417.019 5298148.444 4717187.766 12973450.15 12795316.33 6298679.135 6175567.404 496.7654_26 - - - - - 496.7654 26 4 496.8046_24.7 2347456.553 0 0 0 6070153.585 4847076.31 2043223.914 4002847.38 5405329.384 4187448.195 6277941.76 9656317.328 14939565.42 5332295.082 4638162.485 6846400.941 4891105.356 3088252.376 4417436.361 4244000.65 5552290.982 4108678.128 8229690.459 5532461.157 3706630.476 3842530.605 7566861.904 5301788.163 6846887.159 5407753.607 5030195.472 4932604.453 6252485.48 6791966.881 6104187.378 6941263.104 8462938.499 9275632.821 5127198.43 4964342.747 6991999.455 7076577.86 5730618.743 5860394.552 4295350.15 4829764.187 0 0 0 0 0 0 3307084.899 3814856.185 4625531.334 4345455.791 4979311.314 4897137.804 5651584.419 9744287.083 5517901.222 5913703.791 8287484.415 9112500.697 5974851.784 3716417.025 3729555.84 5432660.761 5456347.816 6282292.746 4319995.276 4974618.217 3609033.016 2611516.978 5574341.446 5425271.993 4542565.561 4425280.656 4284653.628 6390780.714 5730858.053 4516082.23 6365552.848 8508910.32 5228725.73 17728030.57 4868489.074 4762013.203 4844111.558 6613945.646 4962839.364 5614217.499 4411767.568 4495563.331 0 0 0 0 0 0 2313079.911 1992963.306 5992779.093 3359135.71 10552196.55 4479032.652 5987954.816 4557212.557 5939734.099 4691453.581 7889345.709 4692005.649 5817663.819 6035961.442 5775385.546 3575549.808 4779060.732 6237621.263 5280348.515 5205984.972 1926818.234 2325728.152 6802488.227 5917426.078 11163479.69 5019939.803 6838753.895 4558973.4 9047830.05 9470043.073 6223248.663 6179215.962 6386428.933 4831356.005 12864083.57 4478021.931 5557759.866 5701971.383 5465116.752 4123422.151 4049591.833 4455786.076 0 0 0 0 0 0 1931185.491 2035844.025 4416862.375 3656296.385 3133133.887 3883978.407 5747022.643 5953001.468 5871950.264 8775453.997 5526252.671 8576065.49 6572025.916 6762615.249 3850655.154 4911288.698 5895781.697 6950672.518 4452958.436 1592377.761 3336887.957 6505251.087 6266718.945 9881855.888 3760931.621 5912520.983 9169156.156 9960170.894 5843968.125 5755358.818 6849875.132 5802353.443 8831532.915 8010135.255 5535086.976 5515617.04 9032503.823 3742676.129 4116876.549 0 0 0 3835820.741 496.8046_24.7 - - - - - 496.8046 24.7 4 496.8122_222.2 0 0 0 0 0 0 0 0 0 0 0 0 0 164059.9255 0 0 0 0 0 0 0 0 0 0 0 0 0 82462.4095 130045.7218 0 0 0 0 0 0 0 0 0 0 0 295966.5761 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229806.1033 133041.9373 0 80967.75259 208990.7261 212983.0387 0 415652.1847 387918.5413 443728.877 182872.4582 184356.4645 217319.2655 146925.8941 225830.5797 152811.3792 254832.7422 264953.3741 185799.4502 0 94763.0914 0 239474.4716 0 0 0 96917.96403 0 141458.5755 0 124318.0782 78079.01169 0 13520.41231 242116.9166 114247.294 410625.8794 0 0 0 0 0 0 0 0 0 0 20253.25951 0 194861.89 0 0 126005.9908 0 0 140215.7131 0 0 0 194287.776 0 0 0 0 281131.087 265764.1711 138504.5779 0 0 65908.77249 0 233794.8576 0 0 0 118636.6466 0 218455.1586 0 138045.8951 0 0 0 0 447479.584 330315.6561 0 0 0 0 0 0 0 0 0 38601.86441 30067.45659 71484.96817 0 0 0 0 0 0 0 0 0 0 0 0 0 201893.0461 0 0 0 0 0 0 0 0 0 0 242510.1561 178399.4473 0 0 0 0 0 0 0 0 0 0 0 496.8122_222.2 - - - - - 496.8122 222.2 4 496.9165_43.6 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 1035537.89 0 0 0 0 0 0 0 0 0 0 0 679797.0312 0 923337.0673 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 581182.532 0 0 0 666426.7777 1392972.873 753602.9309 0 707267.0442 0 1548850.728 0 0 286726.0691 0 0 0 0 677461.9787 345008.0137 0 0 528379.4052 0 0 0 0 0 0 855436.0255 290014.8837 464086.4305 1479869.439 0 0 0 0 0 0 0 0 0 0 0 0 552605.3058 0 0 1035183.009 779144.5452 413292.8518 0 0 0 0 898694.3326 0 0 0 243988.3334 0 1250201.954 0 0 0 1379246.504 0 0 0 0 0 0 0 726814.6274 0 0 483155.1051 0 781224.2497 0 956148.7646 0 1237350.558 0 0 0 0 0 0 0 0 0 0 0 0 0 484968.8599 0 1193114.95 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 0 496.9165_43.6 - - - - - 496.9165 43.6 4 496.9453_27.1 3022518.13 2634331.241 1611076.278 998133.1836 3530631.659 3777930.145 1195728.073 4086751.15 2628353.983 2540293.259 4051585.191 4293743.014 1577985.745 2227449.609 5152610.454 4380670.655 7183810.105 6313510.915 4853528.113 5252420.454 6929752.062 2667115.62 3830228.521 3391342.536 3069011.797 3268752.893 2554382.042 5317177.064 3361993.793 1621935.802 1385763.48 2097328.343 5036522.824 4138373.541 2271590.408 2568934.748 4418150.537 3227245.817 1830625.586 2095358.381 1933379.159 2435620.324 4950834.868 3381245.697 4002586.858 3825108.893 1186823.73 1121261.794 2414778.805 5284109.719 2021782.622 2188130.026 3627225.543 3817144.79 3853344.862 8543723.026 5451483.197 3137490.529 3151510.151 5798194.534 5412947.479 3107940.036 5299675.086 3130277.493 3007375.925 2343707.191 2974546.859 4892838.459 3618104.54 2549749.512 1343475.967 2562729.35 2973987.826 3295222.007 1296453.024 4357356.902 2662996.696 2702726.994 2586764.694 2119677.613 1562113.349 2385913.778 3403854.51 1666670.303 3492308.735 1888149.733 1286487.279 1347396.72 2341664.773 2279317.943 3108980.263 5723173.919 3216278.87 3264804.658 1538648.094 1541380.459 4003892.495 3694436.98 1749958.515 1783109.571 2891497.85 2816106.547 4075046.753 3677004.426 3767514.608 1330126.961 1527260.98 1833430.092 4113157.9 3341379.585 5389245.157 7073785.93 1813154.236 5569612.105 1947930.766 3986823.695 4244914.241 2529038.524 2282564.624 2989434.547 2834644.216 2683783.684 3102707.353 4082006.396 7503362.845 6271969.501 1557371.159 3470876.731 2869966.886 6425506.448 2472592.111 4287581.361 3063530.399 1571265.963 2254990.522 2810237.538 2827789.051 2300120.964 2493165.883 2163146.616 2920396.711 2737162.669 1851455.718 1970980.273 3457057.44 3051203.95 1662485.397 1472610.359 2659565.038 2863870.947 3340281.596 1772093.961 2577513.383 2017937.188 2634405.776 2303718.776 1017916.638 4147728.417 8102258.45 3196973.526 1798016.683 2990528.544 2478075.162 3777228.255 2984585.384 3695367.858 6056263.478 2754437.913 2916116.836 2582448.033 7049466.68 3133982.26 4621160.723 6815125.369 4128913.392 1335790.912 4909939.843 4312240.038 1204841.644 5189641.748 2913940.016 3169246.12 3339348.269 4008118.11 1859560.3 3323855.725 3173137.343 1786050.777 1727162.44 3300383.185 3532366.484 496.9453_27.1 - - - - - 496.9453 27.1 4 497.0768_74.6 0 1442628.195 1244364.249 1964097.352 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2353829.503 2276637.685 2005344.157 1194050.509 1569600.728 2398148.268 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 2073915.101 1875371.314 972450.3029 793727.3509 2132599.327 2295911.055 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 1326224.576 2008527.219 916333.2125 1194814.864 2209393.381 2198324.609 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 1175350.016 2159588.498 1266799.757 0 497.0768_74.6 C00627;C12447;C13976;C18298 Pyridoxine phosphate;Pyridoxine 5-phosphate;Pyridoxine 5-phosphate;Pyridoxol 5-phosphate;dTDP-beta-L-rhodinose;Carfecillin sodium;Carbenicillin phenyl sodium;5a11a-Dehydrochlortetracycline;Dehydrochlortetracycline;5a11a-Dehydro-7-chlorotetracycline 2M-H;M-H2O-H;M+Na-2H;M+Na-2H Multiple InChIKey=WHOMFKWHIQZTHY-UHFFFAOYSA-N;NA;NA;NA 497.0768 74.6 4;4;4;4 497.0892_230.9 268608.3875 0 0 0 660270.6083 843522.4038 2060002.285 227088.298 318020.7267 426452.9655 569122.2499 4362628.175 310705.0244 426976.874 1880705.984 415446.2028 3005290.228 321085.9081 468931.441 765889.1473 318583.2186 561031.571 301266.4044 2349816.537 1153745.108 1219059.488 270767.5463 365355.4835 372388.6996 353249.0918 626635.3272 422962.8147 374666.7782 370435.8247 367841.6372 321461.2701 1536618.565 450228.6533 607524.3814 653583.4033 677541.2601 635608.7408 622896.0374 537026.036 283596.2757 345966.1856 0 0 0 0 0 0 0 0 333907.3034 836084.0039 1020204.635 717395.6759 428417.1803 2924306.64 0 613988.4859 724038.1838 743626.7432 614053.9 328358.0045 4238125.714 782168.5522 535032.9666 537178.418 578033.8389 782923.4577 827977.9374 1256011.022 769419.7341 1236005.53 849025.4302 594530.7547 747557.538 489686.4359 1219092.342 680114.9061 762931.1807 758007.2805 766400.112 989842.8969 593463.6453 712563.6198 520522.2618 642806.3848 303408.7898 653158.3366 231490.5759 885441.2799 0 0 0 0 0 0 0 0 109243.3684 0 485762.7014 3845144.371 726554.4353 1076364.027 716330.0469 792984.6043 562298.6136 646455.8066 2716263.545 374862.9348 409905.0822 455600.6811 560465.2081 650681.1459 476784.4617 560454.7613 2182209.012 2964343.383 375688.9747 442769.0811 1029373.031 482031.3444 303734.7108 537298.7826 1024904.058 383478.5229 360267.3257 708573.3313 1027886.607 858991.6798 1119521.811 645168.244 742911.8151 899720.9659 785739.0335 764617.1872 114440.2559 506209.9858 590149.6625 0 0 0 0 0 160857.0849 197384.8768 266647.8184 906086.7605 1291914.615 333539.9781 477882.7571 342506.64 375142.105 333942.0999 1712876.253 1004179.67 387459.2556 396878.3328 431604.0192 343557.84 316563.3567 1707204.374 357193.2195 994361.8536 1057110.67 426915.0039 369859.4921 394829.158 411050.0249 4427136.448 2902103.193 963022.2899 2088223.343 302998.1175 610307.3499 2231336.527 492867.9397 1680605.585 403057.8825 454756.5817 426933.9485 278921.7799 400904.2869 0 0 0 0 497.0892_230.9 - - - - - 497.0892 230.9 4 497.1642_22.5 116126.7724 146303.8452 115462.2374 138101.0446 184610.1756 149742.4121 1431793.57 1725327.09 0 216118.3981 1243728.088 1172243.406 1635661.563 336218.4935 798681.3458 163778.7524 177112.9353 194954.6128 139986.509 319206.5867 143020.3051 169468.9869 3115689.323 1384902.545 148483.2932 235502.0237 1192473.629 138675.0213 116503.9409 148669.3251 129919.7964 153871.9819 125355.9629 161889.5068 148848.173 160458.5351 201653.2768 128923.8447 144882.3264 138940.4572 148832.1031 133239.4465 0 133689.2128 134989.1681 278259.5096 116327.5508 111205.9995 127128.5604 0 0 0 619132.2862 581575.2411 575590.3442 1074529.875 531221.3179 0 0 1084234.7 1059314.189 0 182035.6059 1866746.426 0 0 831600.2716 2378697.818 0 0 415769.3839 0 646138.558 564074.4224 0 0 623005.5648 2370753.84 777147.0283 1586288.562 854703.3427 832250.7508 0 839330.5669 0 617117.1015 1208970.273 0 0 0 0 905478.126 251884.3919 190667.7907 0 0 0 2815104.186 130884.8802 319014.3572 438162.4481 911090.3747 1711460.582 169928.4722 156520.0067 229084.7625 155525.173 166570.0298 0 137006.6455 149403.4077 153536.9114 137810.2912 141925.9881 241275.3415 0 0 1304823.82 186199.6034 0 622963.0045 537262.5073 161433.2576 157571.5408 158657.2826 146480.2929 1468879.071 151140.9694 157891.5933 155241.4369 137901.1992 147495.7449 162891.5348 1095374.067 184548.7323 172430.3174 145213.2037 168266.8234 171040.4555 158106.2112 160224.2746 149523.3688 109122.2481 169694.1732 2666337.885 582236.9434 65951.31243 49122.36809 133135.0309 239781.6863 2430796.276 1229557.792 757250.3031 0 28036.79157 40860.36853 44055.48888 1412252.999 771352.1298 1654684.456 48714.09431 38710.12663 117313.0359 2367190.498 44310.02994 1392402.577 1040415.135 96286.55822 144783.4346 42298.14749 1314807.121 0 35230.72676 53009.53769 946600.373 55615.68531 0 0 220788.3869 54162.02905 0 0 46762.94888 50129.3174 45941.86495 0 54128.8883 29651.48916 19419.19059 294563.7107 27050.12994 497.1642_22.5 C10721;C17428 Rottlerin;Kanokoside A M-H2O-H;M+Na-2H Multiple NA;NA 497.1642 22.5 4;4 497.1824_252.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206681.3526 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274444.8525 0 0 0 0 0 0 0 0 0 0 0 0 0 564402.1419 0 0 0 466738.7318 0 0 562652.8747 653431.014 0 0 318889.4202 0 508826.0725 463608.9071 0 0 0 490742.2976 0 361234.3596 159694.4296 176133.5225 0 0 0 504490.3423 0 369785.7791 0 0 472836.094 311830.6995 339602.4196 364574.2131 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 543098.5509 0 368930.5979 0 0 0 0 0 0 0 0 492549.7807 0 0 372882.9266 284672.0547 0 284680.062 479066.0717 233591.3029 0 0 361543.6593 0 0 0 0 0 0 0 0 543661.8109 478808.3384 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388078.3155 311795.5846 160145.6082 0 0 0 718578.4413 0 436444.0214 0 493397.301 470974.3811 0 407728.7148 0 0 0 344094.8105 0 0 0 105587.3434 0 0 0 0 0 0 0 0 0 0 0 0 497.1824_252.8 C08766;C09551 Harrisonin;Spicatin M-H2O-H;M-H2O-H Multiple NA;NA 497.1824 252.8 4;4 497.2383_277.9 2864384.973 0 0 0 0 0 1142330.585 0 2616413.423 2078697.904 0 0 0 1623495.419 0 0 1041435.27 0 3407744.377 3436211.356 1274610.009 1276634.844 975725.0557 1881793.742 2958018.866 1667832.743 1497158.154 1094193.954 1667781.321 0 2583035.388 1333545.622 1930880.129 1111190.097 1990755.804 1356037.004 2407559.753 1169038.689 1989685.502 2458787.025 3279943.841 3630798.169 1295342.234 1502797.262 1246390.443 0 0 0 0 0 0 0 0 0 0 0 1198860.6 744727.0679 2734557.45 576437.0701 1086358.278 1251960.332 946971.3814 2870365.4 2895166.095 2628326.193 2574775.741 2279693.805 1928726.407 1969436.389 2842024.775 2350636.569 1387261.522 1013184.874 2169675.342 2401564.591 2225160.664 2153919.882 3279492.576 2015667.092 1273602.293 1098782.23 2059914.112 1917170.497 1865854.86 2450635.779 1943838.302 1371973 4124780.511 3221944.249 3134571.951 1614038.219 1110102.743 1525652.884 2348018.956 210906.6051 0 0 0 0 0 0 0 903908.8517 2020001.094 3150766.201 1910167.177 2142679.268 3544135.081 1706553.688 1794687.039 1163853.605 1174316.023 2075634.343 1560447.122 3500794.986 2813610.771 2152622.166 1828897.226 3095720.605 1125695.571 1097031.534 2287627.916 2222712.878 1909890.739 2668003.852 2306344.441 2054811.708 1541271.76 1660607.127 2650740.49 2359748.087 2770131.925 1980353.347 2863791.199 2214160.331 3515408.233 1865481.443 2280436.268 2486158.352 924010.7605 700468.1804 0 0 556388.9458 0 0 0 0 0 0 1228307.464 2154591.175 2687884.82 2328818.594 1823855.48 1971430.995 1518236.277 1729130.784 2347244.714 2087838.18 2789547.548 2590995.277 1681234.939 2275141.319 1259031.708 2146324.247 1249464.369 0 2495534.328 1895939.885 2430149.791 2444319.012 2700467.199 2308950.826 2772433.708 3682381.373 3272735.993 1330595.078 2831712.602 2330716.791 3403690.614 2290562.29 2838670.416 2497144.907 587504.9775 1093659.311 0 0 530924.6244 0 497.2383_277.9 C13547;C17889 Norcholestenol iodomethyl (131 I);Norcholestenol iodomethyl ((sup 131)I);Eriojaposide B M-H2O-H;M-H2O-H Multiple NA;NA 497.2383 277.9 4;4 497.2478_277.9 1737164.487 0 0 0 0 0 901449.6992 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2448467.658 2825098.467 0 0 0 0 0 0 0 1180806.424 1390275.019 0 0 1183620.121 0 1932916.948 2426200.587 0 0 2984753.634 0 0 0 1550179.318 0 0 0 0 0 1091066.734 428320.7738 0 0 0 0 0 0 0 0 926976.3065 1304190.099 0 1178073.221 3815603.186 0 1069093.669 846101.4557 1694361.566 1933425.893 0 498356.0584 0 0 0 1731404.302 2725267.058 0 0 2193532.839 2378871.913 1372491.93 1307760.268 2371233.309 0 2478226.057 1593341.195 0 1628237.852 2324840.815 1924555.986 0 2073010.68 0 1759032.095 0 407655.0948 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2155172.547 0 0 0 933666.3782 1804366.195 0 0 0 0 0 0 0 1102069.167 0 0 1078528.488 0 1623492.316 889427.7651 0 1472774.728 1712103.238 1931444.787 1900640.466 1569474.893 1906866.707 2689726.073 2050799.384 2660360.009 0 0 0 0 0 0 0 497.2478_277.9 C14990 Cyclic-320-bis(12-ethanediyl acetal)-11alpha-(acetyloxy)-5alpha6alpha-epoxypregnane-320-dione M+Na-2H Unique NA 497.2478 277.9 4 497.258_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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223074.6255 0 0 0 0 0 0 0 0 0 0 0 0 0 101472.0812 0 0 0 0 0 0 0 0 222586.0816 0 0 0 0 0 288038.2459 0 0 248080.7202 0 0 0 0 0 0 0 0 0 0 322039.9342 231024.8809 177768.674 0 0 335593.0035 219365.3381 0 243010.2584 0 0 0 0 243625.2643 361591.5296 0 0 0 0 0 0 0 0 0 0 0 0 167787.9606 0 0 0 281835.6919 0 0 0 204167.3434 278230.516 0 0 0 0 0 0 0 233883.2857 0 0 0 0 0 0 0 0 393122.3266 374069.4844 0 0 231856.1901 0 335722.3236 0 0 0 0 0 0 0 0 497.258_201 C08810 Ajugalactone M-H2O-H Unique NA 497.258 201 4 497.285_180.1 574019.1248 547242.0399 426914.5098 213862.6236 105380.0891 113930.3505 0 0 183861.8252 0 0 150273.6714 0 0 0 0 122151.9382 91534.31739 120162.276 101471.3788 0 119430.9261 104083.9624 230982.1214 115515.5745 111453.8446 110774.5403 0 0 307733.2039 109637.6679 0 119489.4774 295204.5669 169189.8287 337989.6224 84469.52581 0 92537.00954 133098.8751 0 117070.1675 91589.48037 160119.7884 98035.95868 0 465963.3917 441453.4103 903605.1715 488275.2361 520272.3479 519318.5758 0 77468.11518 0 0 173791.9761 48654.05592 0 0 53744.43686 113109.1974 113586.0835 0 0 0 0 0 0 119029.058 0 0 0 72856.34657 59766.79557 266587.5276 0 71119.48873 0 0 113966.7292 0 0 0 100649.7402 0 63894.34142 111243.2998 0 0 0 0 0 0 465427.8629 414457.5915 446355.8735 384365.4962 405252.4231 438621.0634 0 0 26566.60049 392958.7136 163017.9841 0 48199.17924 0 0 376911.003 0 41343.69494 0 0 0 0 0 0 29827.16392 0 0 0 0 65433.04879 218179.4401 0 0 0 472292.2451 0 0 141725.5475 0 0 0 0 0 0 0 0 0 0 334751.5968 278460.6721 0 0 339198.5135 221513.1811 0 0 0 0 0 0 0 0 0 116742.6923 223933.5909 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277901.5945 235794.2446 221928.1446 332952.997 497.285_180.1 - - - - - 497.285 180.1 4 497.2934_217.4 0 0 173897.2946 0 0 0 0 214863.9451 166659.9981 0 0 0 446927.2261 0 0 212067.1942 0 0 0 0 0 155294.6191 0 0 221933.6323 188341.7911 253543.5239 0 144857.086 0 0 0 447709.2398 278896.0831 0 208131.9235 0 0 309855.1123 313916.6406 0 0 0 154931.2617 0 482605.4973 0 0 0 95227.44066 283107.6228 613767.9522 0 372932.7777 200928.2945 0 0 160421.7888 0 149886.66 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137604.2106 0 0 0 0 0 0 120842.557 0 212672.3269 0 473711.0698 0 0 0 0 387806.9296 720090.1151 523506.5375 284718.0577 0 201283.2107 644846.9834 0 365125.7804 323689.0409 472974.9001 381825.0536 754744.8089 0 674025.3979 0 0 0 0 324401.7483 283525.5267 0 0 0 0 0 475544.7643 0 273646.9299 121053.6724 0 470039.902 152417.6421 321581.1952 0 112532.0656 304413.2427 163167.5949 0 122324.0719 507712.2707 0 0 0 0 344418.7138 0 0 383746.5983 415260.1336 325380.081 568632.7066 441856.7751 223077.5972 0 0 43594.60315 244646.2009 381292.2511 175267.8129 397435.1858 570729.0776 284688.4313 0 255860.702 392833.1732 175250.9018 492976.7688 62693.21106 0 33985.68448 340191.3121 309116.5947 0 0 292767.3201 158155.1049 90506.63857 190865.8204 136558.2755 304468.8369 131660.1359 0 217647.6701 536121.6409 301487.8579 526568.4437 202282.6466 555738.0452 394699.2354 370500.2845 787088.8824 0 324766.0656 410323.4005 601974.0011 294525.1025 898361.3285 0 497.2934_217.4 C08806 Cucurbitacin S M-H Unique NA 497.2934 217.4 3 497.3111_215 586785.7967 0 0 0 915313.0934 619479.4476 219381.3417 394615.6127 388192.7987 0 179511.1157 288718.8413 188411.1353 397186.137 318302.8178 416147.9606 396380.5807 399823.7545 360398.0487 388846.4663 318012.1532 267150.2149 176948.459 260792.5273 162650.8192 0 306254.8784 326542.832 377840.9857 685443.7077 0 154185.2666 147346.9989 386569.2291 0 459292.2067 137023.1597 366278.653 122089.1173 938452.4014 0 876550.0155 319888.5791 566012.455 115368.6453 0 396946.1747 0 423486.9145 844185.4108 283107.6925 125642.6954 722714.4606 672234.7447 400164.5668 628247.8428 302535.7909 300756.804 0 354001.7067 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207559.3133 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303238.5498 285833.4752 173030.7656 170294.9081 272136.5301 306071.6196 403822.2655 141318.6037 0 0 0 0 0 478791.929 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341665.1193 310660.2918 0 533971.8075 355169.9104 269711.5812 0 490609.054 0 0 0 0 0 0 0 0 0 0 0 0 581330.4988 643881.1573 0 808234.1154 428476.413 554108.0256 551168.5375 193591.2631 0 0 0 0 0 247439.7328 251668.272 0 0 0 0 0 0 0 0 0 0 372105.1567 469348.7171 0 367574.7806 123599.6684 0 0 0 260316.2739 694991.928 717811.7309 441071.2961 0 109536.6641 0 0 0 0 0 0 554289.7769 0 497.3111_215 - - - - - 497.3111 215 4 497.3394_239.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 149262.2465 0 257960.0555 0 0 0 0 0 0 0 0 202480.2647 170235.2572 132715.0843 0 0 299744.6315 0 0 0 374366.2329 523423.5659 198777.4644 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160915.3255 0 0 312043.1762 0 0 0 0 0 404921.4201 0 0 0 0 0 0 0 0 0 314903.7095 0 469374.0396 0 0 0 0 0 0 395364.1858 403462.8187 0 278297.7666 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 497.3394_239.7 C08607 Neurosporaxanthin;all-trans-Neurosporaxanthin M-H Unique NA 497.3394 239.7 3 497.6554_23.5 0 0 0 0 0 0 168027.4972 0 0 447226.6612 255064.8008 0 0 366779.7532 178081.9223 0 0 0 137746.6901 89273.15283 0 228486.7849 0 0 0 0 0 0 220439.1626 0 577365.9824 241882.5027 0 0 0 122922.9231 0 0 0 237807.1174 518342.141 113809.2981 752929.7332 802172.1569 0 0 0 0 0 0 0 0 0 596920.739 0 192075.1833 226462.8992 225680.6286 0 0 180473.6916 193488.9457 0 275111.4878 777994.8437 304313.5729 0 0 0 0 200179.5402 0 237434.1696 178867.3616 0 0 223989.4503 0 286779.0511 0 203587.3089 204885.7284 0 0 0 0 0 229778.3371 430219.4617 0 379958.1901 270784.2229 195215.701 208325.4035 0 0 304826.3336 253524.6004 0 0 0 0 0 190212.7492 1003693.406 0 229940.5191 0 0 0 0 0 0 236703.4581 0 0 0 0 0 330394.9638 207216.5249 0 229243.9959 0 227778.4074 0 194586.1204 672163.1287 0 0 299937.8523 250491.1959 0 245725.2318 0 0 0 0 259373.5863 247115.919 0 233755.1776 0 0 398030.252 0 0 0 0 215587.1508 0 0 187111.1118 0 0 319780.8151 0 0 189491.5481 0 309711.9438 0 0 0 0 178193.0369 0 0 0 0 0 144099.9965 154600.7814 0 410984.4169 957193.0086 241325.9668 229760.662 0 0 323246.7431 0 0 286038.4556 331225.8636 285601.7635 223798.0234 0 0 0 0 497.6554_23.5 - - - - - 497.6554 23.5 4 497.6726_29 17105890.29 5094868.853 2257344.694 4894619.729 9784591.281 7404476.347 26441615.95 27290764.61 16828326.05 21116222.88 21535116.5 18277076.4 23476406.73 22159510.36 22047444.54 23731954.61 20721322.81 19565689.18 25878780.9 23356812.74 23567434.21 21298964.79 21876277.3 22250338.92 14926197.68 15876901.13 21642468.72 26131958.63 27015619.68 17782221.07 22980827.65 22902580.76 23728727.88 24439066.75 25545054.17 14809758.47 27383057.9 16845141.43 27053064.81 19615335.39 22745885.44 19088278.55 15797596.79 18689268.48 8747977.988 11096523.68 2960126.751 2948549.148 1620435.91 1193952.112 380299.1877 2791761.291 19462607.53 16064503.29 18446829.57 27143468.71 22411348.13 20232387.33 23321912.29 19600586.11 20857270.72 20033876.03 19791037.04 20629742.58 19538578.52 21719320.9 23430838.38 20724363.87 24333628.77 23109271.9 25976061.96 24246901.53 21820778.96 11639140.86 21709462.09 17982331.12 22933660.74 23341828.33 21531862.17 17558590.39 23996012.55 23763273.92 18363187.92 23633707.49 23722003.61 17696561.19 27281821.44 23945543.54 26406275.05 23727116.85 19239513.72 21303054.35 15998002.37 15111231.56 99449.74394 514734.0705 2911587.901 2061710.095 1657215.399 621275.6613 18596476.54 18230739.37 23534271.06 22850999.72 22543452.18 22680635.73 22203767.34 26673486.74 27880645.14 12676451.46 18769246.53 24880636.46 15880622.86 20138953.46 20460653.65 24129905.12 24840223.41 22142725.1 25154007.07 20038535.4 20859239.41 12863748.56 25261883.85 22045766.75 23630205.56 18701704.73 27936136.1 22647992.41 16738798.36 21861638.25 20814181.07 26557252.73 22345794.92 25431970.11 20264533.73 24383282.56 21924118.92 23860211.3 10761690.85 20499790 14641505.07 15810111.51 2323540.256 1779137.845 451646.9069 11366014.66 3275446.735 1014457.315 23597766.2 19077607.7 18999117.11 24058824.84 26482237.75 24005146.36 21525081.05 23674648.32 24205248.54 19623144.09 24557812.21 24581341.43 19559094.29 22906128.58 15420142.68 18102289.4 9493430.135 25521156.17 24013965.68 23899398.25 21431815.91 19763766.39 23400369.6 16446552.66 23445770.5 20289817.33 16268525.07 19869901.63 22377918.86 14436803.85 22953226.36 21786803.19 15131127.96 25495658.22 25254283.81 15117572.81 19560024.71 18595218.33 16083135.13 3413121.212 1802817.7 2563051.289 16449595.9 497.6726_29 - - - - - 497.6726 29 4 497.8207_153.5 0 0 0 0 0 0 362758.9615 96742.76965 0 0 0 0 147532.538 0 73133.62655 0 66914.38771 73725.79326 0 129776.4678 0 0 151970.9353 92813.06012 0 0 176642.9767 154907.7051 102244.1893 0 152403.8347 92564.60811 69931.90747 0 254949.1464 0 102668.53 60930.3286 137179.916 69045.51802 0 69636.44432 132818.6715 0 0 0 0 0 0 0 0 0 389049.4581 178716.0792 58831.33874 279585.5542 155078.351 120408.6609 191247.6325 79744.08913 208333.0102 135288.2037 79644.44156 0 62801.91126 132353.8265 229981.9681 129590.8711 153704.19 99535.63012 118351.9489 100371.1367 158240.9419 229182.0001 117174.9926 88084.17287 85127.14857 170810.1244 108200.4395 41428.55216 152747.434 62173.01661 60599.90895 109047.7923 78077.25701 130608.2519 177043.324 123334.6759 102064.1002 162735.8837 51383.90214 118346.7226 81447.15674 132000.1822 0 0 0 0 0 0 267053.6186 71226.68593 156687.9896 131532.9802 68582.78592 172326.1817 143803.2443 203997.9537 80636.50388 189913.7979 124098.0623 121131.6361 161212.0189 112823.9102 179608.7531 40315.88233 109761.1846 154451.1962 171020.7911 142705.2284 65000.60457 189419.0539 310108.3253 217871.168 66765.8371 134349.8623 200367.1131 90504.6352 0 0 51159.74472 81517.46421 86933.15378 296844.7517 151702.8445 187481.8583 137964.1434 148916.7884 115533.0288 149715.2064 64530.57224 199179.4217 0 0 0 0 0 78483.22588 68670.00661 194229.058 86386.11369 167957.8059 119059.4928 134051.8196 69030.44086 101510.2701 76337.09912 86360.94621 69488.24927 55871.44504 121514.2208 133980.6615 128159.7833 115971.9825 84027.86104 134316.3777 107298.1909 189730.6708 105710.2429 141131.3713 86239.75282 0 174056.1256 73904.99191 0 187383.8035 0 62743.06547 129229.8506 125794.0404 93989.98789 374162.7459 107965.1291 345300.7417 351751.2562 103967.5448 0 0 0 0 63760.25105 497.8207_153.5 - - - - - 497.8207 153.5 4 498.0891_230.8 0 0 0 0 203558.6622 218640.5218 993936.2616 360979.93 121917.3098 72579.36907 111222.4196 1433380.018 38588.03495 91011.92759 1067701.643 63547.684 1018155.962 67953.08434 95928.53382 313322.0536 32809.60816 148200.9792 70955.1688 1050257.063 302684.8848 348590.2594 0 58099.44078 61745.74752 88313.59487 214476.1512 97094.39186 68994.21272 101690.9586 71593.81897 84459.40535 705118.5064 109576.3595 174262.6213 140931.2257 124573.2087 147267.1498 153272.4617 89674.04833 31417.4365 81207.86156 0 0 0 0 0 0 0 0 0 209019.0989 160965.8846 189099.9689 174522.7624 1394295.803 0 247936.8599 420306.3201 0 0 0 2006254.479 213466.6857 162200.3309 150532.6447 231441.2013 307507.3273 233972.4014 268658.0702 305785.7808 317074.8024 245443.8705 181967.6508 286994.3825 0 0 120128.2946 270431.597 173732.3863 314656.8574 123305.9783 0 221700.5732 171009.4443 171274.8537 91703.67131 150340.5586 0 209661.4516 0 0 0 0 0 0 0 0 0 0 170655.6868 1850597.405 133008.6939 406329.3303 96337.21872 315354.0418 160606.144 121542.0835 1351176.889 0 0 119688.0296 0 0 134545.562 207662.6031 678450.4414 893310.0002 0 121780.9237 272895.6365 84480.40125 0 0 355077.575 0 139483.6207 210078.7682 454412.2698 407283.1698 328339.265 0 224290.8997 321244.799 267204.5466 253665.5793 63137.67341 104516.7342 0 0 0 0 0 0 0 0 0 339279.8378 505805.2702 71216.10282 123030.1138 54646.46867 66681.75168 48364.59319 480533.7087 370946.2355 0 79819.81744 74911.74488 0 48250.88442 479301.6142 0 231788.1755 256982.5775 57136.94733 0 73001.88631 92690.06911 1358724.212 1274816.861 238251.1942 601285.695 72346.56469 130846.844 668943.4849 120961.8751 469186.8767 74716.81555 91869.31405 66988.03866 55672.0919 48258.579 767922.3782 0 0 0 498.0891_230.8 C12141;C13978;C17254 Peonidin 3-O-glucoside;Peonidin-3-glucoside;Talampicillin hydrochloride;8-Methylthiooctyl glucosinolate M+Cl;M-H2O-H;M+Na-2H Multiple InChIKey=ZZWPMFROUHHAKY-OUUKCGNVSA-O;NA;NA 498.0891 230.8 4;4;4 498.2094_186.2 0 0 0 0 0 0 164039.6706 287513.122 279772.4694 244735.4821 315579.45 207563.5132 359961.8147 229352.3133 199674.6266 325357.8629 229819.4335 225923.029 366679.6982 269669.6801 452169.7824 196220.6366 379135.7026 254111.2841 48664.98964 42254.21126 325297.7 556899.4075 232416.9603 51296.82983 446308.5908 356845.4688 314386.7151 414531.8371 386761.5196 103564.7641 260935.7681 609601.4068 541455.1608 398616.1238 241409.5956 343246.5985 148797.4156 226392.6655 59769.15916 85669.39466 20605.86742 0 0 172323.1258 0 0 0 0 468456.6316 530087.3719 326108.9888 230251.9784 269039.9717 356260.5571 333807.2522 195215.3187 237588.367 309217.7044 265743.7165 354551.3877 295420.0779 576596.8201 281664.0211 295066.0795 413973.2475 218147.331 0 0 184228.6764 300966.3457 132816.1961 501510.1998 328357.6886 256980.8322 386521.9568 323498.4141 176785.5194 223817.4326 161308.9162 357932.9701 153115.755 357925.0938 266199.2325 189962.664 168775.2647 244649.9583 0 0 0 0 158670.118 0 0 0 0 0 282072.4208 319984.7709 444073.0369 464222.0101 299588.1501 223437.1912 133058.9907 316011.5035 302495.3967 206699.8479 197015.2359 112035.0717 326388.1656 387052.7424 253342.5715 175609.8487 305397.1906 202798.3756 0 0 405115.1141 320591.3939 269893.1567 247046.8694 455956.9415 227255.9628 231653.6391 241456.8493 197136.5605 435836.5954 229336.2028 158259.0663 178642.0551 293290.6304 261736.2351 194701.4347 273708.2931 189732.5785 0 0 32097.83074 0 248598.8701 202034.7022 147165.4829 0 0 0 0 264210.6734 404659.3213 349871.882 148560.4649 329301.1031 0 0 460425.9739 370376.5501 448336.2733 270532.4166 164540.8323 386087.3225 172642.8463 498676.6844 264958.0695 153936.4794 122638.5704 0 185697.5938 132186.8667 201995.422 0 141381.427 134649.2814 156568.2495 163355.9884 0 231842.9706 140805.3182 0 131642.74 171845.6525 208125.0574 0 0 0 0 0 0 498.2094_186.2 C07031 N-Acetyl-O-demethylpuromycin M-H Unique NA 498.2094 186.2 3 498.2529_190.6 84587.67726 89393.9916 11184.16266 16159.21146 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90099.53519 0 0 0 0 0 199575.1739 0 0 0 0 0 0 0 0 0 0 0 55126.66843 171516.9296 0 32114.33254 39158.64526 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 41397.37903 51605.98926 118567.9309 73505.11876 0 0 0 0 0 0 0 0 0 0 0 110189.6589 0 0 0 0 0 0 0 0 0 0 1194677.113 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 61380.23487 0 0 0 0 172213.0075 201772.8094 0 139988.7714 35941.34274 60505.62343 0 0 258858.5894 384343.9585 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190605.2108 0 0 0 0 0 0 0 0 498.2529_190.6 - - - - - 498.2529 190.6 4 498.2596_188 6108528.58 4489175.678 5043030.251 5023082.169 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 0 0 0 5141011.309 4943537.784 4264075.536 3429020.636 5813120.867 5816823.181 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 5835816.271 5735145.852 3377172.641 3848837.82 5573157.646 5328592.59 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 5435719.867 5573282.291 3897983.408 3895878.37 5158252.95 5185563.039 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 5602162.446 5627740.366 4270128.791 6899934.647 498.2596_188 C20552 Terpendole K M-H2O-H Unique NA 498.2596 188 4 498.2866_50.7 5052319.174 23120667.98 10368231.01 9971998.487 0 0 0 133646.5539 0 0 0 0 156589.3644 0 0 0 0 0 0 0 0 0 0 2817315.985 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9979665.284 10048553.4 24781486.74 21877855.98 12289604.61 12715112.71 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 71940.74083 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11109856.68 11103417.71 19879483.71 22750046.11 12440986.8 12455947.51 0 0 0 294787.0434 0 0 763393.6636 0 0 0 357998.6662 0 262679.2136 0 0 0 0 0 0 0 0 0 0 0 0 0 0 436885.9895 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11274050.68 10999024.54 21091208.55 21715393.92 10865592.26 11093112.5 0 0 0 0 1076810.532 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 11067303.73 10991798.23 22363251.11 6815991.673 498.2866_50.7 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 498.2866 50.7 3;3;3 498.321_20 0 0 0 0 271979.4306 436452.5166 257033.2916 302572.8787 214681.3796 279750.2201 276815.6565 153423.2573 131423.7651 288721.9947 285894.6398 222989.1989 316392.9555 271238.0879 329189.0035 245567.1257 262651.2792 261973.0295 245742.6031 262822.3203 692121.3509 512546.6115 212625.9281 422656.0996 380419.2829 171954.1135 294615.2747 288777.694 213672.1381 272101.6733 324923.572 298796.6644 255448.8195 292078.2462 356415.3559 250481.9714 303820.1976 232424.5591 263071.2419 308354.7601 635054.4765 183915.1651 0 0 0 0 0 0 101966.8265 191749.7535 307929.1765 228433.0816 323056.728 251006.5662 318246.4805 225652.8567 260091.5106 277020.6802 334032.5489 985317.6235 372357.585 305660.2325 292788.6812 228084.1378 294259.9621 310584.2778 245167.8242 368997.5848 198302.0235 229756.048 348270.2127 384080.9116 253703.1956 296920.4567 346851.2463 228399.1041 298050.8837 294907.1532 254665.3529 331285.2229 338856.8189 288817.3551 265217.2637 367400.6409 299529.176 301625.5356 346778.4373 268635.5111 352388.5051 223767.3734 344473.3586 0 0 0 0 0 210896.196 187307.7215 262336.0157 248837.0719 275462.124 286008.1278 281945.2217 559661.7609 286344.151 286661.6208 932270.8363 222789.8265 289401.3436 305595.2464 300436.2155 275110.7869 297349.8676 265448.8686 292664.9799 249588.3385 277401.6934 234704.0721 253946.3325 571324.2099 232520.6576 412956.2749 259170.7421 303486.6346 285862.9399 232576.6124 293014.2555 247920.0025 322716.8206 280313.9926 322984.52 285050.7121 284056.7785 268913.3531 307379.9094 315689.7835 164849.2392 714364.3632 391699.6424 0 0 88548.0641 0 610520.5395 221311.7994 129159.4751 283250.6905 287646.8893 905097.2716 271417.734 423767.6218 277883.6225 326605.9422 281640.0656 257723.2951 297082.7113 368771.1109 346412.2256 359313.2759 271226.9539 332521.5032 249981.5643 251109.7355 221346.6535 515775.9438 375408.0595 271660.3367 232449.9675 285161.2438 316207.0473 324009.7727 246281.5297 299012.526 283045.6935 375336.0583 219985.0518 325096.2107 426229.649 287864.2686 283097.516 388016.0604 220229.9475 264047.0156 188679.4479 0 0 255694.4214 498.321_20 C03858 D-Glucosyldihydrosphingosine M+Cl Unique NA 498.321 20 4 498.6335_28.4 24452774.47 4697171.52 7652848.532 6680303.844 24038771.37 23581047.76 31867243.78 36743223.57 27985266 35426772.14 32367565.02 31531587.78 32135645.63 34673716.51 31600226.74 39130145.41 30781448.41 34127812.94 38432265.29 34699532.08 36060005.35 35973674.46 28016754.69 33342600.81 28809339.4 27417141.31 31890191.97 32427197.73 36599104.9 25698509.15 37270471.42 33066485.38 34061084.68 34342441.87 33837625.79 24569178.73 35868676 28669307.58 30385861.35 31158061.85 32931122.3 35478390.83 34333968.03 30771430.38 20456981.6 20801957.31 6657375.503 5689332.756 0 4253071.318 8122867.833 6081782.483 26595319.84 28210150.38 33241492.07 35749211.19 34032246.28 30751907.59 34271740.83 37028773.76 30590566.28 32074732.03 33499054.08 33470482.77 31915964.37 23800010.25 28837666.52 29103395.31 30525007.51 32338100.01 32782927.96 33476244.57 26684577.15 21651699.44 33370122.1 34414758.74 31253092.81 30594232.71 27028124.36 29117583.84 38438251.17 35595139.94 36555752.39 36721402.73 31027578.68 35993241.86 35011727.97 30661245.7 31192414.1 40277646.91 31250829.49 32031044.08 28109954.01 26773042.18 7364464.182 6854531.666 4191024.183 6036372.342 7365367.185 7752848.679 25433011.87 22906952.14 30456083.86 29273663.26 31311381.83 32614352.1 30766101.2 35415740.07 39593878.29 25638127.58 34126301.3 30877195.69 30735909.59 33572847.02 29010008.09 29767511.98 32357474.69 31722864.75 32688447.88 26607885.4 27170508.09 24768329.37 34100733.58 30185636.93 36949797.93 34597416.79 29882007.19 35902860.06 33302132.32 34168121.97 38011160.32 34964271.9 33920570.68 32754195.27 40734017.04 27738923.79 36136077.85 39186311.97 30672628.54 31290022.82 29754277.61 26828242.64 6935615.511 8340011.334 5636740.576 7975802.461 8428000.898 9625660.5 33495277.96 27171055.24 29216087.98 31429788.73 32236090.63 29869328.59 34190535.15 31280455.26 28672739.82 25621915.33 28832850.7 32039987.4 31955844.26 38618756.52 24851331.56 25763472.4 21443607.38 36483727.37 34211498.5 30101020.6 24459328.11 37993619.78 35214004.8 27722437.46 27631487.6 32538260.51 32342297.56 35485401.48 37241031.49 31199393.14 28038903.19 36290500.72 27710646.33 38196504.72 38461521.87 31404553.69 36818167.43 31935603.49 30393493.42 10668407.24 9587730.914 7424390.987 31537107.38 498.6335_28.4 - - - - - 498.6335 28.4 4 498.7098_35.1 0 0 0 0 0 834689.8509 854662.7038 2773926.864 0 641316.0577 0 591257.9444 0 860320.48 545556.9561 1205327.959 1186196.347 1686442.99 990928.1025 669495.9857 0 0 0 699644.696 937609.5998 727848.6472 1382845.226 0 1669358.165 1738780.211 1332739.349 642977.0588 1774640.538 1847780.122 1622854.939 0 0 1226187.132 2362217.769 0 0 800611.9135 1047428.142 822890.7232 1413493.622 0 0 0 0 0 0 0 839713.2547 0 1864408.935 1424072.646 0 2238134.342 2006606.88 661457.7694 732979.4788 1033507.166 0 0 858523.7263 323725.5565 0 0 1342929.219 0 0 1284062.729 619559.5882 0 0 0 1717200.196 0 1118235.641 0 0 0 1282741.088 824385.7953 1434085.272 0 1637243.972 1613624.94 948650.916 1999013.702 1194972.906 1380752.855 2652633.465 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2055466.734 0 0 740796.9182 0 0 0 0 0 0 0 0 1025952.519 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 674324.4455 0 0 0 0 2343567.449 0 0 0 0 0 0 0 0 0 0 0 978670.6481 0 0 0 0 0 0 0 0 0 0 1316359.142 0 1966611.05 2476488.837 1493618.824 0 1144295.887 0 0 319430.6344 0 0 0 498.7098_35.1 - - - - - 498.7098 35.1 4 498.725_25.5 518188.7529 0 0 0 2430108.501 2656641.874 889686.9526 2627379.013 1520096.521 2430264.39 3301817.848 4381759.617 964914.0848 2859324.609 3191970.91 7694927.357 6525599.809 3913964.781 5431299.049 3479527.727 3175332.672 4032041.341 1338306.928 1930005.569 2867996.451 1184765.02 931203.8712 2986054.586 3219112.459 1265364.892 650961.8188 1815061.986 2914118.074 3748833.899 1912042.134 608575.0838 2740008.838 2124288.756 488185.4959 1304338.461 1433040.879 2127191.264 7917050.52 4123865.472 653237.9946 1347878.419 0 0 747396.2111 0 0 0 1089911.299 0 1462761.892 7619153.01 2083234.213 2615177.56 1037258.286 3896921.879 2898820.045 2218351.241 1928920.378 0 2822052.329 0 1867337.312 2723209.362 1909210.798 2057999.488 0 0 3263633.658 0 0 5001117.385 1670264.105 0 1351870.131 0 0 2633196.154 3821794.831 1558390.956 2541748.345 2337473.725 1797519.071 1163223.789 1980878.855 2145453.625 3771761.477 4821413.418 1126824.786 1899048.105 0 0 0 0 0 0 0 0 3800607.791 981811.166 1696478.214 0 0 0 1603012.739 0 4079687.937 2767992.467 1350199.592 4326415.218 525254.3896 2784832.021 1893895.611 0 0 2256391.13 1521657.243 631076.2492 1765580.599 4426306.424 9071375.902 7018636.469 1620881.854 1559599.688 4676925.622 5999256.711 1787652.355 2532965.846 3420411.807 1222181.415 1373597.894 1023890.424 2808063.033 1109474.833 2563863.225 1310580.167 1839828.521 1619002.555 0 0 0 0 0 0 0 0 3374479.316 0 0 1382406.336 914666.6752 885892.7665 0 3540204.55 6055788.169 1595751.255 1400121.163 3620084.754 3317326.172 3257397.443 1705403.152 1901339.462 5143295.809 561643.2541 0 3210719.09 8676450.996 788442.963 951397.1141 6323609.555 5294708.231 1107857.314 5448469.72 1375694.783 1338539.594 2838605.593 1152158.293 2212709.47 1684885.88 2059262.883 1597240.853 0 2224592.478 0 0 1059826.067 2172959.628 498.725_25.5 - - - - - 498.725 25.5 4 498.7551_84.7 0 0 0 0 0 0 175027.5302 0 0 0 0 77396.81432 0 0 0 0 0 96223.53302 0 91850.4485 0 0 0 0 0 0 160009.9275 0 0 187618.516 126868.2384 158700.3822 0 0 73766.71955 0 0 0 101065.9015 116679.5517 0 0 0 127616.4022 0 0 0 0 0 0 0 0 136568.1617 0 0 0 0 208016.0508 191950.8202 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100605.8916 0 154665.553 0 0 0 0 0 0 0 110940.7699 0 101303.8946 181450.0829 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146859.2196 0 91553.84216 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148288.6947 0 0 0 0 0 0 0 0 0 0 165254.2044 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 498.7551_84.7 - - - - - 498.7551 84.7 4 498.7631_26.1 8983168.748 11370342.84 15592925.04 15522327.9 8630027.644 8130757.713 9312374.885 8554697.82 7711301.293 8665447.297 8828857.118 7095789.567 6433057.215 7062677.849 8519794.267 7728069.604 6608683.006 7464550.65 8920561.431 6839555.792 7155956.764 8733927.433 7476108.088 9186951.898 7956115.963 7844470.226 6808809.392 7570785.7 7903369.886 8379185.427 6888780.362 9377183.229 4491018.526 8095843.231 9513243.144 5387774.233 3328834.874 8156515.256 9706686.525 9335671.131 9756769.782 8253843.732 8954122.303 8542063.436 7222947.689 8200376.96 16335789.92 16919739.6 13470813.42 13104462.53 17073649.72 17033506.5 7227843.974 7402527.287 7881242.111 7186950.956 9364432.325 8883890.52 8721923.057 5806130.979 8562633.386 9190848.534 9228684.027 8158340.667 8072523.606 8138004.177 7886557.69 8278537.629 8237664.281 8659021.928 8795928.758 9238358.354 8366943.468 6891535.257 8768337.689 8344597.633 9193331.294 6547230.834 7004353.619 7533343.405 7391299.027 8529116.3 4787852.887 7807805.508 7463065.677 6205258.811 7872614.631 8313922.702 8317336.288 7108787.209 9545287.697 7221558.562 7351968.61 7425997.315 16781251.21 16197261.98 13001630.54 12377156.62 16608341.97 16875205.61 7770074.776 7827728.809 7759410.182 8131300.123 5750244.318 8966795.065 8204814.735 9645697.968 7134990.356 6460705.319 6056312.437 7106888.406 9090261.897 6705847.263 8167666.538 8730638.785 8748937.841 8987527.766 8820177.035 9426037.424 7826859.374 8189838.092 7447044.621 7492817.238 6556715.348 6160181.216 9517974.515 9230515.136 7572104.342 4494787.552 8605055.082 7889940.446 7810528.308 7002128.924 6985475.928 8582260.294 8875204.395 9361424.368 8987584.805 9701312.148 8259257.53 7898602.569 16826441.53 16651672.25 11655958.84 13269450.33 17364558.76 17458755.94 7962144.406 7202362.03 8812415.327 7517510.874 9747734.552 9417208.726 8427025.819 8500724.293 9353604.9 6724590.093 7994268.026 8072518.89 9613146.986 8367058.921 7320263.225 7432933.263 7938058.93 7733650.552 7956244.582 7356176.295 7403084.659 7893993.915 5608627.438 7036350.149 6965499.739 6952840.52 7702804.671 6658216.99 7676540.808 6918274.549 8910798.587 6882581.001 7127994.552 7516240.878 8403388.14 8351948.598 8533615.567 7961898.285 7768373.758 16099952.05 16098240.65 9687358.24 8154355.505 498.7631_26.1 - - - - - 498.7631 26.1 4 498.8018_24.4 0 0 0 0 0 2497024.552 1832478.604 3804060.024 2464571.163 2432991.592 2294275.338 4732754.418 7076590.013 2818304.112 1310865.92 3791144.597 3255525.96 1819199.979 2059667.087 2469503.073 0 2140899.127 3973122.561 4528176.011 577203.7955 1781643.489 4138660.618 1319866.64 2460438.972 2545871.555 3118660.338 1114039.099 1357556.261 3775090.88 2912411.189 2220697.328 4807170.518 5017293.052 1697982.001 2481668.802 3782279.028 4284137.354 1475786.013 2439769.007 0 0 0 0 0 0 0 0 0 0 1295185.945 0 0 2132331.811 0 5158540.644 2576524.282 3399437.043 2884042.034 2726400.982 1987917.579 1537347.763 0 0 1989966.188 0 0 0 2199504.834 0 0 0 2347656.338 1408110.249 1723808.798 0 0 0 2457598.325 4647154.855 0 8158961.981 2288522.699 3354603.886 2663335.404 2034528.536 0 3386070.433 0 0 0 0 0 0 0 0 0 0 0 0 4629259.573 0 2234792.254 0 0 0 4092426.91 0 0 0 0 0 0 0 0 0 764167.3787 3029163.727 0 0 0 0 0 0 3560482.204 4909775.327 1293793.668 0 1743045.259 0 5753064.651 0 0 0 1337368.554 0 0 1390544.972 0 0 0 0 0 0 0 0 0 0 0 0 0 1347352.104 0 2699707.154 0 3315135.361 2281981.071 2729061.755 0 0 0 0 0 1018127.813 1286803.88 2057985.589 1984995.678 5024038.791 1124109.347 2511358.436 5319978.163 5335063.244 2991255.474 2259442.575 5051710.622 2519609.511 5445255.713 3217320.251 1722128.105 3797236.688 4790903.954 2491299.812 924267.0741 0 0 0 0 498.8018_24.4 - - - - - 498.8018 24.4 4 498.816_135.5 0 0 0 0 0 140378.9192 513967.204 255195.342 286898.5511 332248.8 249249.0192 285215.1161 396780.8994 587479.7005 0 327721.9138 520221.2706 663318.8421 592407.7982 421196.4296 398613.2468 153885.058 148755.9095 447938.9863 282618.3686 153324.7608 515396.3052 392643.9068 321988.977 467031.1842 376152.9072 514380.4963 347726.7883 493241.2933 433773.7416 0 96027.18454 155662.5965 142888.8117 95484.94501 269705.7176 194347.2667 114951.1407 102185.7488 0 0 0 0 0 0 0 0 100980.5603 0 0 0 0 622963.0766 332364.6645 597759.177 0 417130.5281 368470.3678 0 0 2424.960754 342788.4995 0 0 0 218012.9367 0 0 122865.3499 0 0 228038.3475 350513.9053 298020.8712 125416.6218 0 0 555745.6591 0 344504.5545 119498.5131 312709.6936 84975.27692 314491.9577 152629.9551 217556.4918 163600.0734 157910.0703 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148656.2588 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 477124.9695 0 0 0 0 0 0 253163.7555 0 0 0 0 0 0 0 0 0 0 0 0 0 224807.9457 0 0 0 0 0 380880.8964 0 0 0 0 0 195631.2704 0 0 0 0 0 0 202624.8283 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 498.816_135.5 - - - - - 498.816 135.5 4 498.9126_28.5 0 0 0 0 1084931.532 1751951.163 338274.6793 3350061.091 374342.1277 617215.0056 467890.4459 655814.7409 905374.1367 0 0 2730903.454 0 1695901.396 0 822059.4452 0 767250.6217 674411.9977 60366.33821 1820536.499 733564.8035 1165384.699 0 3039141.89 405680.3702 1738033.801 1845911.131 807069.2329 490639.8904 1247101.148 932072.6684 1772335.868 562551.935 1115155.378 419169.1911 2115929.471 619363.9759 600450.1492 848669.844 1610997.725 1485857.527 0 0 0 0 0 0 789444.9421 308419.293 2230182.797 2316866.41 1027373.638 1041219.162 919172.7442 0 2181714.668 612263.2224 1038731.585 716398.1979 1036312.696 0 0 482430.8147 2595295.62 186427.8625 1399752.014 306182.029 1896080.26 202372.5343 748103.88 1775367.24 397054.1242 1697485.31 224717.4031 666067.5336 0 0 2046336.867 1218981.674 0 1920492.062 1427945.54 467029.5366 654333.1912 987757.3649 2242545.699 0 747242.2261 848872.9618 0 0 0 0 0 0 862822.6716 125756.5553 1500003.142 1965823.985 364263.4855 1100204.498 811810.409 0 1891782.002 832822.8704 727039.9568 282838.6584 1491019.85 0 3494501.342 1739308.44 1379417.6 688238.1964 1317872.202 2189043.835 552701.4189 0 1923551.101 203249.5899 0 514822.6826 1483181.567 1064536.161 2033452.706 0 1184900.73 1192851.692 755243.8083 945469.7635 1084752.615 680892.1256 146316.4447 655951.92 810893.9634 1310729.224 767328.8116 380754.4445 0 0 0 0 0 0 796093.092 0 2654070.233 87627.5855 269006.6016 0 430573.4249 1096295.221 1696062.857 1099572.266 1865841.161 1509868.977 540107.4767 1321612.639 1152752.351 946439.2478 448089.3484 1970594.19 1412660.452 675930.2835 0 1454791.332 1254048.671 768309.7931 3703572.328 444191.2694 781259.6358 947198.9282 510765.4385 655648.2128 1539777.289 1813268.573 916774.3865 1249216.578 646781.4469 1394959.941 2054858 890441.9458 1226781.807 0 0 0 0 498.9126_28.5 - - - - - 498.9126 28.5 4 498.9275_151.5 19799698.44 8927152.177 9136727.278 9064426.546 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 1264885.892 0 0 0 0 0 0 0 0 0 0 0 0 9510779.655 9399067.875 8952671.081 5007646.442 11745094.47 12138380.43 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 11791960.67 11766962.09 5075568.402 5983014.325 11569711.29 11532642.28 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 11723577.32 11597702.29 5974333.061 7029046.283 8827146.322 8721275.395 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 11117473.49 11045386.62 7853584.745 21483407.17 498.9275_151.5 C18142 Perfluorooctanesulfonic acid;Perfluorooctylsulfonic acid;PFOS M-H Unique InChIKey=YFSUTJLHUFNCNZ-UHFFFAOYSA-N 498.9275 151.5 3 498.9402_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 360165.0053 0 0 0 0 0 0 0 0 0 0 0 142984.2628 0 329729.2787 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 838283.8815 0 0 0 342599.6069 1128559.479 598366.9901 0 1182506.984 0 421827.771 0 0 0 0 0 0 0 275037.2178 334729.8272 0 0 445862.0454 0 0 0 518611.2098 0 0 722152.3729 120052.3389 316766.1198 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353527.5673 138517.3907 0 0 0 0 0 1097768.878 0 320718.6705 357033.5676 0 0 640998.9281 0 0 0 269095.6163 0 4646461.179 0 226236.149 0 0 0 150473.5807 291175.5864 0 251359.9104 0 299290.1878 0 216315.0273 0 513164.2592 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1471503.662 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 489041.2964 0 0 0 0 982366.3229 35774.85646 0 0 0 0 0 0 0 0 0 0 0 0 498.9402_44.5 - - - - - 498.9402 44.5 4 498.9867_19.9 2148707.746 0 0 0 0 0 308719.3214 285886.1703 0 209843.2078 260068.0215 195944.4091 139264.8862 297241.3396 741088.1702 665457.3349 257154.5784 223171.6336 293290.0104 169413.1221 298034.6327 362961.8587 116893.056 287197.8905 0 0 215901.2704 151162.5634 370009.6457 267955.1993 286344.7391 281279.497 203728.0391 291763.2822 323168.8844 94915.12039 241513.6997 366533.3979 315933.6105 278626.8155 320430.1997 249816.1008 293333.7 287126.3358 0 68251.90456 0 0 0 93212.386 0 0 212778.7498 278232.8608 279035.1296 235615.8499 280979.9874 253760.3665 369027.9415 176202.1221 253063.549 246581.888 1562717.063 296207.8165 274336.2549 284651.9101 296327.9471 315048.851 252121.677 266380.3726 284068.6325 370723.2512 253745.0881 193024.9023 214638.3778 339998.8719 276908.4282 272637.3504 320971.5002 268322.2346 322498.7468 303829.9694 273989.9432 365253.2637 293400.7743 187389.2485 262050.8771 336685.2441 274670.5835 298386.3448 317851.0999 295250.9656 155130.7324 213402.7699 1024025.009 85836.93524 1021629.287 1043196.452 108912.8372 0 230597.554 198252.7597 307819.2087 233810.1103 405611.0345 307048.8858 281783.3347 307074.9195 280168.6984 61676.91406 0 471489.6772 245589.6662 267658.0071 238937.5124 259322.0222 301091.8313 222670.1609 248139.8708 276995.0555 254782.8443 223433.3588 225773.9238 288686.0969 1380496.506 273813.4656 268770.3304 237547.1768 562157.5915 716367.1459 411226.0886 261810.8422 207283.9809 314268.9849 266409.7606 436635.236 299243.988 290688.7721 300194.3544 312603.9254 250715.5611 195194.7613 112940.7958 826085.9605 80055.46017 0 0 0 204825.3185 220329.1794 351106.5768 347514.3729 207867.143 280134.6837 243298.9538 275811.6479 433182.3021 285796.6756 267537.0072 371711.223 525631.629 510755.7422 200884.2401 303913.486 300560.6821 248272.2195 311701.8076 173378.4962 258561.6101 276514.2089 240157.2791 252158.8615 245240.6207 263223.2948 382133.5469 306456.059 393513.471 326293.7828 449953.5397 195701.0483 349255.1361 390584.1285 303873.7865 269693.7131 431206.9508 224998.0822 0 56971.71913 0 0 293512.8164 498.9867_19.9 C06643;C09245 44-Dichlorobenzophenone;DBP;Thienodolin 2M-H;2M-H Multiple NA;NA 498.9867 19.9 4;4 499.0687_203.8 0 0 0 0 0 0 0 0 0 0 56234.25093 583298.9997 0 0 200221.3656 0 406453.5258 0 0 0 0 0 0 353320.1746 0 0 0 0 0 0 0 80051.3657 0 0 0 0 247307.5951 0 0 67680.85794 100470.2769 0 0 70100.81368 0 0 0 0 0 0 0 0 0 0 0 148757.9574 23099.71091 120710.6677 0 445082.6376 0 0 0 0 0 0 842124.1506 0 176400.3135 0 198694.8154 216793.3269 53599.16424 54895.30788 0 171296.884 0 212305.808 185690.6294 0 204841.8494 0 125474.8714 85726.66424 149164.6722 0 0 0 0 0 0 39321.39687 0 145990.7135 0 0 0 0 0 0 0 200129.3386 0 0 0 522015.3768 0 197871.4541 0 230326.747 0 0 305769.49 0 41967.05564 0 0 0 37841.74436 0 0 35382.1388 0 0 0 59042.39423 0 0 0 0 0 0 156692.5375 300085.1301 76832.79914 0 120247.8051 219578.0296 152507.4055 154002.3052 0 205236.3589 0 0 0 0 0 0 0 0 0 92832.33901 0 0 0 0 0 0 0 0 0 0 0 0 0 374963.4016 0 0 0 0 0 0 0 705421.3519 266383.4144 0 321224.3069 0 0 0 0 131543.4701 0 0 0 0 0 123607.3844 0 0 0 499.0687_203.8 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+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl Multiple InChIKey=OVSQVDMCBVZWGM-QSOFNFLRSA-N;NA;InChIKey=OVSQVDMCBVZWGM-DTGCRPNFSA-N;InChIKey=DCYOADKBABEMIQ-UHFFFAOYNA-N;NA;NA;NA 499.0687 203.8 4;4;4;4;4;4;4 499.086_230.1 55673.60396 0 0 0 357814.5598 420998.6558 1118960.635 0 121507.9665 161339.0919 235367.1997 2211406.803 164828.741 187590.21 1727752.202 123947.1536 1570723.912 152104.6136 265584.9755 440688.4044 173428.853 246770.283 181315.0738 1754407.431 544452.6265 623580.199 148264.7164 164225.1131 115790.2097 130566.6158 475549.0816 171904.6255 135130.8383 201991.8337 157090.995 160804.9777 778832.0095 176217.0191 319677.4279 281004.0669 277893.5711 273089.6458 335602.4332 263702.8858 0 208819.6963 0 0 0 0 0 0 0 0 0 435666.099 518606.5701 382256.1166 271717.7945 1580859.385 0 674783.5881 367199.7078 333572.8823 165520.8949 158741.3037 2169794.294 0 343097.5 182688.2461 395532.816 364043.6452 412252.0678 494234.2338 420167.6011 603692.0419 642847.6534 222384.1147 524570.7672 278365.1595 593659.8898 255910.769 351253.7782 271985.5856 401119.7013 322938.7009 419329.8354 246648.9339 427864.761 253833.8848 134091.8269 313276.1807 0 363928.7821 0 0 0 0 0 0 0 0 0 343452.1216 426963.1783 2000921.101 366209.2553 674391.1301 184868.9975 393405.4115 270501.1937 163135.3634 2027872.413 375103.2135 85231.85484 257837.285 330946.6203 281969.8141 351032.8901 332388.1995 1151102.52 1388984.078 308644.4557 734169.2928 372850.0678 156787.496 121720.881 478090.4186 579164.4389 0 237544.8686 529738.4502 664628.463 474051.3927 473158.8142 225590.5381 297840.9293 405191.9315 322420.8325 388013.0515 60753.57824 169800.7689 0 0 0 0 0 0 0 0 187043.4928 597614.7223 605851.5487 170351.0559 211779.407 125789.9207 176413.8059 125245.1078 792486.186 498309.1416 138893.7275 170934.957 192946.5866 154581.762 156783.3654 783499.416 206253.9826 479740.5797 465691.0578 183227.6005 128260.297 164849.0844 298953.1015 2181476.387 1427313.981 494130.7747 1009298.37 133580.811 271599.7072 1211011.595 246476.7644 1237564.066 124991.6399 253556.6893 185473.5772 100033.3082 122693.2518 0 0 0 0 499.086_230.1 C01691;C06571;C07734;C08029;C10020;C16192 Diflunisal;Chlortetracycline;7-Chlorotetracycline;Aureomycin;2-Hydroxy-6-oxo-6-(2-hydroxyphenoxy)-hexa-24-dienoate;Methacycline hydrochloride;Apigenin 7-(6-malonylglucoside);Apigenin 7-O-(6-malonyl-beta-D-glucoside);Malonylgenistin 2M-H;M+Na-2H;2M-H;M+Na-2H;M-H2O-H;M-H2O-H Multiple InChIKey=HUPFGZXOMWLGNK-UHFFFAOYSA-N;NA;NA;NA;NA;InChIKey=FRAUJUKWSKMNJY-UHFFFAOYNA-N 499.086 230.1 4;4;4;4;4;4 499.133_163.5 2898.774274 0 0 0 0 0 0 133041.3072 0 0 0 20629.02055 52816.0409 0 0 0 0 0 0 0 0 0 335306.7413 356160.0126 19688.67953 0 103357.8018 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133259.3172 94760.3454 0 0 0 0 0 0 0 0 0 148441.2064 0 0 0 41930.38541 0 0 0 0 0 0 58286.22608 422826.8828 0 0 0 0 0 0 0 0 0 204145.7933 0 75379.36285 0 0 0 0 0 0 38958.80215 0 0 0 0 27534.44576 0 0 0 0 0 25889.39884 0 0 0 0 0 0 0 0 0 283532.6866 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50804.67557 0 0 0 91769.67365 0 0 0 0 0 0 0 0 0 0 0 0 23975.04896 0 0 0 0 0 387440.1891 0 0 141380.0659 0 0 0 45445.06973 0 91663.84797 0 0 0 355124.0752 0 58788.61425 0 0 0 0 82785.63405 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 52775.61176 499.133_163.5 C09405;C09463;C09636;C14895 Enhydrin;Glaucolide A;Diffutin;1-(2-Hydroxy-3456-tetramethoxyphenyl)-3-(2346-tetramethoxyphenyl)-2-propen-1-one M+Cl;M+Cl;M+Cl;M+Cl Multiple NA;NA;NA;NA 499.133 163.5 4;4;4;4 499.147_164.5 0 390258.8729 57208.42419 39580.7299 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 476590.6089 0 62527.47207 148831.2392 0 54313.25615 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243333.5388 0 66944.72059 41388.51088 0 67332.91178 162476.0212 73769.89015 57788.12047 115299.3302 0 121917.0206 0 0 0 40005.34627 88791.67648 0 64879.48947 410395.7659 0 0 318276.4264 1327626.911 0 0 0 0 118570.6915 90149.18685 8647.862984 0 0 542901.4826 0 258220.0574 169691.6791 57179.10514 0 0 0 102973.4281 258841.5016 0 0 0 0 291684.1379 68396.27188 44000.54208 58175.38873 21733.11077 34497.37768 750191.9588 81383.72169 89094.3222 0 0 186805.5742 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98906.50858 0 0 0 0 0 0 0 0 329074.2368 111460.8927 63998.18825 0 0 0 0 0 0 0 73481.02376 0 0 0 0 0 58875.59065 50920.05876 844873.872 97451.62445 0 25003.90247 17557.46769 43768.96692 1272714.263 100000.2256 48858.23845 0 0 0 0 442280.7309 156618.0205 474515.9969 0 0 110212.6882 938621.0537 0 415462.0965 107275.3546 89769.21711 60054.97744 0 475426.4556 0 0 0 273073.5254 0 92435.1945 45002.39326 90493.97252 0 0 0 0 176106.1322 107104.2928 34832.51311 30521.56057 29205.77567 12786.77132 108349.5543 178407.5357 499.147_164.5 C00927;C01941;C17350 Isonocardicin A;1-Azetidineacetic acid;Nocardicin A;Nocardicin B M-H;M-H;M-H Multiple NA;NA;NA 499.147 164.5 3;3;3 499.214_186.7 0 0 0 0 0 0 0 0 64800.98955 58735.25883 65456.14736 63217.34479 63337.36637 68842.0362 0 157987.6661 0 0 57828.53579 0 93533.51614 19365.29945 95797.60327 0 0 0 48873.32549 163974.6626 39838.58089 0 136299.9263 144416.5858 53321.48534 87453.06278 115660.695 0 24653.61038 177307.3001 154348.6117 127353.0375 43853.06276 69196.33991 0 0 0 0 0 0 0 0 0 0 0 0 111215.4472 28997.22896 0 0 0 52594.14083 0 0 0 0 0 38078.3998 0 70958.62095 0 0 33106.02582 0 0 0 0 0 0 112708.8005 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 66447.24617 31137.46623 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33212.47885 0 0 0 0 0 32645.92803 0 39475.14271 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13322.7791 0 0 0 0 237887.938 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 0 499.214_186.7 C07560;C10642;C10687;C11134;C15039 Methaqualone;Arborine;Glycosine;Glycophymoline;Testosterone glucuronide;Testosterone 17beta-(beta-D-glucuronide);3-(m-Aminophenyl)-2-(p-methoxyphenyl)acrylonitrile 2M-H;2M-H;2M-H;M+Cl;2M-H Multiple InChIKey=XSXQXHMPBBNYRD-QHCXFGIZNA-N;InChIKey=XVPZRKIQCKKYNE-UHFFFAOYSA-N;NA;InChIKey=NIKZPECGCSUSBV-HMAFJQTKSA-N;NA 499.214 186.7 4;4;4;4;4 499.2628_188.2 1724186.376 1210539.184 1303329.771 1313105.649 0 0 0 0 0 0 0 0 0 0 0 0 386680.3966 0 223117.4161 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1382003.353 1346432.218 1171194.186 943314.3368 1546012.219 1515757.039 0 0 0 0 0 0 0 0 386806.597 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172030.0235 0 0 0 0 0 0 0 0 0 0 0 0 0 1590965.833 1510375.138 891763.5769 891983.3787 1496656.157 1442038.844 0 0 0 0 0 183126.8042 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378306.7864 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1442509.745 1390957.67 895894.8028 644181.987 1227626.268 1196521.367 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 1299071.86 1298339.173 883431.9202 1710996.896 499.2628_188.2 C14541;C14542;C14543;C14544 (R)-4-Deoxyindenestrol;(S)-4-Deoxyindenestrol;(R)-5-Deoxyindenestrol;(S)-5-Deoxyindenestrol 2M-H;2M-H;2M-H;2M-H Multiple NA;NA;NA;NA 499.2628 188.2 4;4;4;4 499.2894_182.7 36061.19198 334399.0642 227111.1835 157306.5189 0 0 292986.9149 0 0 0 0 0 0 0 130388.6666 0 0 0 0 0 0 0 0 29095.54367 0 0 0 0 0 63207.12759 0 368694.0311 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192026.1387 212671.1974 212128.7593 375374.2594 262555.2954 229148.8916 0 0 0 0 0 0 0 106324.2908 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183352.6573 0 0 141356.0671 288141.4115 82222.8607 263984.7221 249319.3667 165712.8694 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 43762.35077 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133102.7554 125683.8494 332739.7637 111112.6951 290025.192 163143.5826 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 424421.335 0 0 0 0 0 0 0 0 0 0 0 0 0 263118.0698 310228.1027 152520.202 387611.1484 499.2894_182.7 C11758 Mupirocin M-H Unique InChIKey=MINDHVHHQZYEEK-HBBNESRFSA-N 499.2894 182.7 3 499.2897_48.6 2556095.818 8040596.865 4130121.197 4217223.357 0 0 703097.6144 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 923082.3298 0 0 0 0 0 0 0 634275.2814 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4082914.831 4203406.866 8554389.445 7179900.937 4429659.242 4344223.455 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 3995709.568 4002271.18 6459011.407 6940839.943 3735619.191 3534006.325 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 3151676.784 3180736.164 6416244.919 7111324.313 3832029.761 3910943.398 0 0 0 0 40495.06317 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3881245.71 3828257.937 7487891.419 3359003.521 499.2897_48.6 C09941 Hypercalin B M-H2O-H Unique NA 499.2897 48.6 2 499.308_20 0 0 24079.76518 0 0 0 55002.0031 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27678.01974 40142.55069 79287.78851 0 102239.0352 0 0 0 32306.79185 0 0 0 0 0 0 0 0 0 0 0 20356.68076 19925.14524 159980.801 0 0 0 0 0 0 0 0 59752.29181 0 98805.3349 73949.22001 0 0 0 0 93610.07035 0 0 0 57652.83954 36976.20584 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 39417.20133 0 144525.9707 0 0 0 0 105651.7763 151732.4171 15040.13156 0 0 0 0 0 0 0 0 58207.55197 107269.2778 75149.51062 79049.57508 0 0 0 0 61083.42249 0 39598.12431 0 63129.80085 116547.9793 134937.9209 0 87511.51149 159069.1093 0 0 0 92989.50895 72999.30618 0 0 0 0 0 0 0 85005.61903 110931.3238 0 117779.1556 0 0 0 0 0 0 0 14998.68166 0 0 0 0 0 87709.60704 0 0 0 0 54114.05361 0 0 0 0 0 0 0 0 0 0 0 0 0 45230.16171 51736.12314 35563.92717 0 113457.0902 0 54807.60037 0 0 0 383975.5298 0 0 0 0 69703.79549 211490.1 0 48602.44968 0 499.308_20 C08807 11-Deoxocucurbitacin I M-H Unique NA 499.308 20 3 499.3612_258.5 610151.0013 0 312480.4293 51395.45024 535837.7344 822077.1875 932028.9924 991803.7711 953695.4863 981447.7782 1024929.582 980469.4196 1237887.293 952353.6593 1031992.745 1066540.381 924667.4526 979294.2962 1024376.305 973616.4375 1060388.746 1020506.596 1030639.241 1036088.783 1204490.185 1123766.408 1095009.672 1098584.233 1065993.563 2628299.576 934295.2664 947550.808 1368909.335 869593.1677 1076337.631 2407028.798 1304035.067 632463.1921 304580.3948 330634.596 232272.5393 284403.053 181408.5752 223835.7492 403835.3465 367566.5151 0 0 0 1251785.199 0 0 263637.4551 482456.9792 378463.7661 908423.4833 774796.8828 989403.614 928310.8082 1002344.287 1036427.682 1341245.62 1118989.555 1021106.377 744220.2976 891510.061 920832.1932 1236516.713 786858.4959 965089.862 1163964.998 906292.7996 1191754.433 1092231.035 948861.2012 611123.7742 765684.6492 819777.0411 786144.4951 903893.3044 733415.9672 913558.252 728584.9082 808715.2177 811955.1021 632388.1679 675465.8963 805955.4211 796102.7772 783411.108 1046907.552 1440220.078 1156376.972 1022673.972 0 0 0 1835173.569 0 0 0 426766.6082 450491.5335 345303.1243 665794.6363 610452.5232 672284.526 1046250.64 780426.1539 1124371.744 1007834.438 1158484.553 686978.7032 1083081.199 816583.9446 979667.5049 1061442.434 1022259.508 1240282.681 780079.3305 1414819.533 1450076.047 1007386.699 1169340.474 877233.9639 941122.5484 1203267.691 670701.2017 593338.7017 538396.7693 792792.3225 780726.5796 788708.1578 801106.8048 613106.4762 931673.6403 757990.5069 1065596.195 1062985.16 962665.0381 1299951.387 1053230.027 0 0 0 0 0 0 738644.1122 748410.2679 719286.1514 789153.8164 755346.8744 828808.3569 860165.7157 822479.4681 2604790.235 3207241.211 847933.5457 851641.0107 828666.1834 834567.1825 861752.6733 902126.9814 825238.0448 871983.2321 881968.011 973831.948 1019543.354 603696.5832 597246.5159 531345.3319 689571.2046 678562.6852 622764.72 643006.5298 649439.7097 678922.7972 674943.0802 665709.7898 654614.5513 670324.1529 618658.804 785451.6001 687704.236 717983.3126 712098.0599 0 0 0 0 499.3612_258.5 C04103 13-beta-D-Glucosyloxydocosanoate M-H2O-H Unique NA 499.3612 258.5 4 499.6335_28.5 0 0 0 0 1401653.245 0 0 0 0 0 0 1956096.066 0 0 1522804.04 0 0 1930818.302 0 2432406.21 0 0 0 0 0 0 0 0 0 1341920.361 0 0 0 0 0 0 0 0 2053469.87 0 0 0 1571952.89 1796832.575 7133703.932 0 0 0 0 0 0 0 0 0 0 3616125.67 2906071.123 0 2720239.344 1288341.313 3935490.379 4297563.195 1243615.837 1949989.973 0 2353217.665 0 0 0 0 0 0 1885534.929 1935139.722 3915439.185 2375895.319 0 0 1290872.359 3336110.771 3445308.861 1306378.554 1134469.969 0 0 0 0 1535696.153 2147642.166 3259545.654 3545777.136 1629982.253 2656377.286 0 0 0 0 0 0 0 0 1816374.634 2810872.644 3190240.109 0 0 3441880.9 3388385.844 5031103.771 0 0 1177859.005 0 826596.8629 2790528.068 1722797.037 1988132.038 0 1988626.12 3628960.08 1516991.905 0 2249912.327 0 0 0 2709145.79 3610686.478 0 1684087.942 0 3219218.089 0 2125706.083 1426091.148 4023504.748 203833.0035 3445504.918 1688422.405 1862082.114 2467665.364 0 0 0 0 0 0 0 1504217.752 1918384.069 0 3176668.457 2187138.583 2642810.763 0 973774.7609 0 0 2902875.699 1668709.966 1970275.541 3778041.099 0 0 1131481.977 0 0 1865034.937 0 1959864.245 0 1774016.966 1262717.951 0 3847063.557 2590398.791 628168.7444 3399416.561 4315707.952 3497075.853 0 2812214.306 3266642.382 0 3424629.549 0 0 0 0 0 4268403.886 499.6335_28.5 - - - - - 499.6335 28.5 4 499.6445_22.2 0 0 0 0 968706.2199 0 0 0 0 0 0 453223.5583 0 0 0 0 0 0 0 0 0 0 0 0 0 1907137.715 0 0 0 738665.8506 0 0 0 0 0 0 0 0 0 0 0 0 0 0 722652.0676 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1105465.78 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 1115981.708 1319940.857 0 0 0 0 0 0 0 0 0 982628.5685 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 654373.3149 758089.7518 1714638.017 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1508706.522 1222211.16 0 0 0 0 0 0 0 0 1719005.477 0 0 0 0 0 499.6445_22.2 - - - - - 499.6445 22.2 4 499.6526_22.1 0 0 0 0 0 0 0 2235749.952 0 0 0 0 0 0 729645.5568 0 0 556445.899 0 0 0 0 0 0 0 0 0 0 0 720220.0593 0 0 0 2433411.209 994510.0399 0 0 0 245307.406 0 0 0 0 1223101.731 0 0 0 0 0 0 0 0 0 0 2861439.105 665849.6695 864210.5143 1301705.179 1155989.503 764169.2358 890276.7007 521483.5126 0 1014156.889 2052223.316 1528098.8 969731.7717 0 0 0 1216031.627 2951150.111 517662.5125 754398.0109 432562.1364 1060329.45 0 1571493.109 2238490.467 529008.1193 1074355.929 0 1793666.122 2357002.014 1625717.706 0 0 2957013.721 1393622.606 0 684639.9951 0 0 966426.9321 0 0 399403.2428 0 0 486729.1781 0 1589025.949 277030.8095 1153271.599 0 2544352.863 1897738.931 1445031.421 0 0 0 479569.2235 2129586.896 1301553.445 532637.274 1000397.449 1593536.855 0 0 0 793171.9387 695890.3871 2227482.197 2442560.063 0 0 0 426486.2329 0 0 798156.2933 611748.6419 1561373.042 0 0 0 2047577.991 0 2182979.509 832522.8391 683733.0266 0 336729.7259 0 0 0 0 0 0 477154.2846 0 537663.4617 972905.0937 1519558.316 0 2779507.821 1560725.92 1078036.695 956563.1287 0 0 0 0 0 1047309.636 0 0 936713.0841 1594247.528 0 1061956.945 1007642.95 709628.0246 2385004.747 897477.2996 0 0 1840385.409 0 671674.3667 0 897059.0171 0 3038651.614 0 0 1963349.686 0 0 731961.0413 1128413.75 499.6526_22.1 - - - - - 499.6526 22.1 4 499.6652_23.1 2368339.538 0 0 0 0 1786585.437 1897556.486 0 1753856.857 0 2978107.401 0 1610239.336 1953481.615 0 2455560.85 2122773.279 0 2972198.302 0 0 0 815349.5493 3649523.54 2433918.089 0 1456064.069 1833514.98 0 0 1689341.051 0 0 3735614.326 0 2374404.482 1075262.153 1318211.072 0 1750378.824 1644247.848 1876568.986 1888976.114 0 0 0 0 0 0 0 565973.688 754487.4875 1966259.792 1119224.284 0 0 0 0 0 0 0 0 0 0 0 0 0 1914168.961 2950104.111 2293683.614 0 0 0 0 0 0 2305400.618 0 0 0 0 0 0 0 0 2512435.395 3155677.439 0 0 0 0 0 0 0 0 660733.8619 0 313829.275 499177.1806 0 1847096.112 0 0 0 1925675.846 0 0 0 0 988501.6353 2750238.084 0 0 0 0 0 0 2569605.099 0 0 0 0 0 0 2314526.666 2556547.382 0 1377227.278 2789809.235 0 0 0 0 0 0 0 0 0 0 0 0 2667967.316 0 0 0 685020.2863 0 0 0 0 4266752.25 0 0 0 2368501.574 0 0 0 0 0 0 0 0 1577455.336 0 0 2560955.247 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 746468.8065 630277.4649 0 0 499.6652_23.1 - - - - - 499.6652 23.1 4 499.6711_30.5 8991751.75 1249890.308 2969250.503 2600228.13 8321824.033 7142293.203 21552543.03 22819892.25 13643997.08 17914123.22 18116598 11692832.31 15596011.91 15945694.37 20017441.6 21768380.36 11743667.74 19881875.91 17358141.02 11851282.55 15405207.99 16547865.84 14495650.24 19131336.2 10674307.11 9132940.188 20655999.69 20108600.87 16849792.56 15924227.34 19905720.2 21120167.23 18345456.88 18342348.96 16345346.61 9165553.107 16355969.49 15508955.34 21531834.89 18333001.17 12969733.39 15008249.02 11203987.62 13009170.5 4444027.912 6435539.236 2532890.433 2716191.739 7132824.24 996789.383 466766.5263 2314310.525 13203975.1 10881924.98 18383635.22 19299596.04 18529968.15 15837377.16 16352534.89 19156476.9 16466430.47 18357716.4 12397783.84 20163491.99 20047861.29 17706170.84 19799230.26 13659924.85 18971551.58 18205897.66 21253411.45 18948444.62 16395751.75 10647662.58 17372562.42 15396782.46 13977734.91 14434865.16 10581019.25 17876928.83 21058698.31 16688403.5 14097382.27 18424579.08 16544207.95 10338008 17854923.23 15919863.18 17292080.79 18602955.98 16962275.26 17219044.68 9735353.267 6731648.074 954095.9459 456709.6056 2915064.304 2727915.218 1311673.523 2779585.309 15278422.77 14145579.91 17370232.88 19045885.3 17535966.68 16414406.07 21135114.92 20906997.44 22463249.69 3887215.182 10461817.69 13166224.63 10230640.81 14885137.02 13681875.52 18557155.82 22340137.64 20202893.6 17338156.39 17117520.44 14955912.19 16198899.42 19837403.5 12869233.87 12538974.06 13749771.13 19912780.64 14601158.35 14053227.24 7141689.929 16000270.16 20761468.12 13742784.64 21994902.96 14829318.39 17382403.65 19568181.37 18522019.01 16610352.03 18220038.4 10966455.6 12021427.78 2867654.656 2372476.27 1615797.978 2539889.794 3521661.093 2053122.926 16178407.3 19821762.74 18697173.68 16190994.31 15098142.71 20735718.54 15363322.26 20614672.66 12923104.57 10247150 16062419.24 16026789.06 16785349.31 14590732.49 10267650.6 10396039.83 10225141.87 21736100.44 18486730.11 16175695.05 15259159.75 20611310.53 9525510.446 13094640.49 20993341.96 17126070.19 5678562.277 13943870.1 22832910.96 18718363.02 21528933.77 14139910.16 10441208.1 16386559.95 20973966.82 14053991.18 14770637.17 13830940.58 15869788.25 3009056.083 5382419.428 2175567.063 11899866.12 499.6711_30.5 - - - - - 499.6711 30.5 4 499.9308_153.6 1632258.17 701124.0676 776915.4473 745209.8578 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 690247.7311 762319.2793 671917.3031 555104.2729 905701.9956 1092353.335 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 0 0 956753.6427 996260.1078 558805.5808 562181.2891 890340.7489 934783.3147 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 992311.7885 988219.5891 549812.893 554806.4031 779854.1068 743424.9795 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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81180.23397 110820.6852 125253.3966 110921.3337 80848.47974 81712.23307 24627.01056 21036.98099 617328.723 0 132634.402 0 0 0 498931.9067 52692.5207 151900.9156 108026.1243 0 109119.0287 92907.29133 121367.7787 57194.94822 0 0 62211.18588 0 136922.0808 0 127887.4852 133569.1372 51873.56779 93459.54655 117816.8066 82228.26151 93622.75683 46557.26501 148509.5269 11883.42286 491487.5837 67554.81127 233395.3133 1057647.837 0 0 75050.87798 0 84946.01488 25640.9612 107809.9613 96067.52589 97951.09339 70869.30977 134929.9483 0 0 0 0 0 0 848510.4638 0 150202.7984 111871.2276 108795.6489 117597.946 118354.4986 145672.4589 134819.1348 89992.75224 125031.3959 118249.3506 95700.23634 977108.6974 833519.1817 0 0 355602.3408 0 0 0 93062.56058 123261.8322 0 0 71526.45738 105520.0326 29342.87972 69203.58445 0 112580.9765 54679.698 0 0 16552.01164 93603.04689 54655.33444 0 0 0 0 0 0 0 929758.4425 499.9732_19.9 - - - - - 499.9732 19.9 4 500.0708_196.6 754345.451 687511.439 656642.408 680230.9231 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 776625.9679 732205.0889 593913.324 479483.6283 854325.7451 833949.9186 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 869661.9533 867052.2905 500063.6676 459922.5068 632516.4877 645041.1843 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 619154.2309 556423.8572 518203.9559 518917.0845 708131.7427 731872.6707 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 725897.1467 732008.5169 574413.5266 858773.9374 500.0708_196.6 C12138 Delphinidin 3-O-glucoside;Mirtillin;Delphinidin 3-glucoside;Delphinidin 3-O-beta-D-glucoside M+Cl Unique InChIKey=XENHPQQLDPAYIJ-XERONKFZNA-O 500.0708 196.6 4 500.0858_231.1 0 0 0 0 33159.19388 0 445763.5095 0 0 0 0 1064465.593 0 0 516616.7796 0 727938.9059 0 0 103835.2469 0 0 0 523122.7722 0 57397.44657 0 0 0 0 79469.08288 0 0 0 0 0 296204.5996 0 0 0 98268.26839 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 740805.7098 0 155375.126 0 0 0 0 866770.2729 0 0 0 0 0 0 83040.0949 0 199987.8072 0 0 0 92116.27153 0 0 0 0 0 0 0 0 0 0 0 0 0 150888.2737 0 0 0 0 0 0 0 0 0 0 0 392126.3681 0 0 0 0 0 0 233504.4002 0 0 0 0 0 0 0 140290.772 201192.8765 0 0 0 0 0 0 0 0 0 0 0 0 87583.71927 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210016.1014 0 0 0 0 0 211879.8008 0 0 0 0 0 0 610870.2204 0 64210.76518 62572.73376 0 0 0 0 1064057.688 694305.7624 121858.6706 295933.5834 0 0 507009.8875 0 349673.1747 0 0 0 0 0 0 0 0 0 500.0858_231.1 C06884 Ceforanide M-H2O-H Unique InChIKey=SLAYUXIURFNXPG-CRAIPNDOSA-N 500.0858 231.1 4 500.2676_198.3 269901.0167 443411.6429 1404821.211 447627.2729 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 68388.22866 0 0 0 0 0 75533.38632 0 0 0 0 0 0 0 0 0 0 599695.7396 417631.0491 493386.8117 1383780.377 493475.0236 378183.3067 0 0 0 0 464894.3297 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335438.382 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 491016.2709 372472.7047 602700.0911 279585.5975 293694.9984 342511.1325 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124809.2323 0 0 0 0 0 0 599151.248 0 227054.3709 0 0 0 0 0 0 0 0 0 0 0 888613.1959 170572.2917 0 283932.0077 0 0 0 590175.043 890489.4376 438609.1884 273446.2151 169731.6067 262761.6842 0 0 0 0 69439.72359 0 472658.1015 0 535930.7567 78140.42632 0 0 0 0 0 0 0 0 234822.5184 184333.7585 295056.6598 372204.892 0 0 230983.1347 0 0 0 0 0 0 0 0 0 480083.9626 0 0 0 0 546708.0805 402022.66 520604.7594 942237.0774 500.2676_198.3 C08675 Delcorine M+Na-2H Unique NA 500.2676 198.3 2 500.275_195.6 151120241.9 124227988 122780278.4 125720524.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7880830.536 7894275.915 0 0 0 0 7978338.926 0 0 0 0 0 7935425.534 0 0 0 0 0 8083472.385 0 0 0 0 139917950.9 133993676.9 119626995.7 87492924.78 133921808.3 135588043.2 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 146643119.8 141234521.5 87964890.61 87872320.69 127137824.5 125895136 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137359582.7 135980162.9 95171289.45 84451245.68 110638544.6 109974122.3 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 132293665.9 130103866.9 95008103.05 149829068.4 500.275_195.6 - - - - - 500.275 195.6 4 500.3176_19.9 0 0 0 0 0 0 185301.2975 335944.0965 0 223051.1699 141637.1825 0 0 223763.5175 166068.5332 0 170685.9723 171343.8341 138635.3974 136020.4925 223697.3487 276848.1965 412212.4323 253921.1501 0 0 228131.4798 420983.6125 364076.7597 192790.8723 421146.6563 230424.8461 0 841103.1572 165392.3717 0 0 0 205549.1311 298286.6534 249292.2349 197521.4185 362434.7416 210776.4596 305388.8311 0 0 0 0 0 0 0 111664.0081 178931.5007 270737.7906 839951.3481 232074.6903 121028.6902 186226.7987 464709.9847 167569.4877 207405.5999 283608.8152 176444.357 160986.1356 216156.5228 223882.6468 379154.4073 265770.9699 264882.811 267629.0477 235182.3133 166709.7021 217007.3484 180868.3517 215256.0438 213697.0057 198316.8108 219689.7452 191159.2727 312051.5544 218969.5861 285820.8126 281225.4581 179401.1535 823203.6348 246098.9402 258421.9121 257886.5527 207123.3603 269038.006 164583.9446 381820.0041 364203.5452 0 0 0 0 0 0 225422.5707 158250.96 204459.2115 355316.3262 169756.6154 217514.6682 229133.6595 262911.8722 190475.2295 0 190222.9538 223394.9517 181435.8516 147610.9491 230111.8868 333366.456 239152.0178 182398.0764 253435.3419 205376.4408 148504.457 134162.7707 195748.5451 252196.5551 205730.0034 179873.2483 176524.3823 201479.3458 397486.2836 203705.0201 199721.3229 254028.3781 669674.0875 206626.147 239286.0628 203458.7689 187456.2046 208667.3211 229507.5547 219277.2095 1056434.604 583939.1257 0 0 0 0 0 0 152459.3933 129020.86 416329.3809 244081.2357 135089.9445 216800.7267 305550.995 275550.0279 246639.4663 248064.6975 137024.8217 292283.1599 384042.4141 211730.1928 398376.2095 224919.5069 286320.7455 177012.7774 97703.18376 817102.3001 210019.7673 254266.3788 391035.9729 219872.6775 164480.5216 255755.3157 280162.7692 163511.9718 187810.1625 206781.1444 560440.3227 243837.1538 261570.318 173139.3192 286697.0539 251030.719 308631.8351 296597.3731 820369.0721 0 0 0 0 500.3176_19.9 C03640 Sphingosyl-phosphocholine M+Cl Unique InChIKey=JLVSPVFPBBFMBE-HXSWCURESA-O 500.3176 19.9 4 500.3632_258.6 0 0 0 0 84736.92098 250813.3301 294954.2191 282267.2557 358129.532 265727.077 358961.0944 247497.6905 499427.9452 277851.7079 341493.8629 357353.2302 243672.3265 280756.2082 369451.7781 350906.7427 233385.8862 293875.0889 291442.2936 269062.1684 383206.8195 383598.5071 399647.529 407576.7706 449720.7604 1078178.586 278117.4012 303228.2872 549227.968 342348.4137 347015.508 1075689.203 414412.7353 235933.6237 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216693.4296 186553.7412 268216.1533 111081.2565 521714.7207 210905.2233 0 322634.3056 175751.8527 348963.5473 225846.7433 107847.7267 0 512157.999 0 0 0 428135.6258 195576.6822 380161.8806 300277.693 172980.0491 726769.6231 238672.6605 176547.5834 319861.5381 297843.2677 698763.8523 182176.981 276478.0653 0 432226.0964 0 528462.5272 0 629760.8371 0 0 216164.9506 282908.4953 0 0 0 0 0 0 0 283232.7326 0 0 0 0 477206.5251 0 400051.7467 195038.7263 0 401807.9661 0 148676.3589 300589.2557 553429.6534 0 0 483599.2957 0 0 216249.8435 180894.627 179142.1814 243026.0172 0 0 244528.9221 0 0 0 185361.3585 0 0 199381.8667 0 124692.3052 218313.4681 186668.9706 542622.5125 150600.6684 233203.3591 0 0 0 0 0 0 0 0 172106.9169 0 443577.786 0 217041.1876 699776.6306 175252.2162 624135.4656 689675.4113 0 0 0 0 0 0 156091.8408 0 210032.1858 290358.2043 240718.4013 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 500.3632_258.6 - - - - - 500.3632 258.6 4 500.4789_196.5 817850.7685 696594.4198 704551.4178 695024.5474 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 772660.9678 738056.6404 595354.7077 565457.9319 849788.4719 799608.4958 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 697773.5689 666857.0064 486724.1219 416939.4867 694016.2472 705754.8906 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 797208.0351 705505.172 444945.7767 372419.2188 673703.2574 638303.6473 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 728973.7479 786108.1757 533707.8453 888196.6337 500.4789_196.5 - - - - - 500.4789 196.5 4 500.6323_27.8 59904108.45 14631641.74 23516444.28 21341183.93 55104456.77 40654363.58 80267773.54 86669342.4 63721235.73 92360761.85 86835785.73 83054588.65 83171016.88 94085572.18 77869408.33 90777291.87 87942911.55 82157268.52 90734834.53 85185932.23 107969884.8 97606876 82299708.05 92965219.66 68770055.22 73991117.73 88455680.24 87584793.57 100604990.4 61240100.77 83728677.71 92942686.47 97554613.31 95202843.37 96245030.3 62342107.25 100591003 81848495.86 91147179.23 81877951.47 96627036.13 98393627.38 79871529.1 89299019.46 49919932.64 45218210.65 20931049.97 19323300.19 14915425.86 9815295.608 15074217.46 15700056.92 67793673.18 68920398.98 80935554.05 86256739.07 84199471.19 77354831.89 95533020.83 94077867.98 85444773.38 78235894.95 85216839.31 80448102.96 77953745.42 73191868.04 82904987.84 71948343.97 74314274.93 83967717.43 85568141.65 93196177.85 67455814.23 63569106.49 96115525.98 83292891.9 76086937.83 83837828.3 71743808.43 82195181.28 100904462 91588866.21 76786911.92 102313028 74072975.82 95038619.14 105578874.8 104658836.2 94963011.25 108726877.2 84784048.22 87787594.03 61591102.88 64315013.71 15308108.13 15718553.81 9324783.45 12200198.49 18692593.34 19343262.85 61873301.29 61148300.55 79691053.72 79072510.79 73093051.65 90472292.15 84415181.95 113973773.6 90618811.56 52016904.63 80631249.73 77656677.09 72147561.14 83171382.86 71799018.12 89175683.35 86133035.13 85699605.94 98191921.97 73675990.38 69529505.73 67083596.77 98507602.52 87052668.84 84157566.73 78630509.37 93167782.36 81747753.94 85906974.5 74290010.03 96669315.53 87506863.74 83827219.61 97871879.79 100811394.2 91179720.4 102806944.2 97170723.26 95270860.55 99213884.53 59816069.88 71698897.89 19489264.25 19000921.17 13232440.27 16653599.92 21154851.57 22138946.26 77373550.61 67120447.73 99117314.56 83859152.96 77839513.7 74910467.8 84626470.75 92865544.32 77738790.57 58577277.08 85926660.19 80958011.04 76484384.25 97770629.6 53612814.67 56116539.6 45322697.31 92596185.52 85127513.41 77869074.42 72355636.57 94735396.39 89493048.65 77917752.27 78086255.47 83659361.65 79839897.87 98586958.71 103940359.9 84459588.05 126253081.3 95243345.8 76192949.65 107771803.6 99058707.37 72459658.59 92170549.54 79478841.09 79419547.78 20486665.18 21448538.82 16099115.57 85693837.74 500.6323_27.8 - - - - - 500.6323 27.8 4 500.7079_35.9 0 0 0 0 1484322.461 2355637.745 938378.5268 2090662.783 1493161.092 2063173.975 1438952.569 0 423269.1061 1860206.796 709015.6684 0 0 0 1145176.585 888051.5347 787591.2422 2119438.006 0 1584248.953 1241108.492 1834069.777 973728.4582 0 1429182.489 0 684013.6495 824860.3953 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128239.587 0 0 0 131931.7481 155479.6683 0 0 201492.7822 0 0 0 0 0 383967.863 462799.5732 169401.2722 233422.4407 121841.3135 129720.6087 89022.71716 0 0 0 0 0 0 462746.1377 0 84478.48373 31065.16818 680339.1243 0 501014.1107 0 0 0 0 0 178597.8642 0 66530.21343 143201.6288 0 0 0 0 0 0 0 0 0 0 0 0 591875.4147 0 189062.3426 65098.10768 159532.15 558835.2012 0 0 0 0 0 0 0 0 500.9837_20 C19358 Carmoisine;Azorubin;CI Acid Red 14 M-H Unique NA 500.9837 20 3 501.0482_187.5 0 0 0 0 323095.7954 63171.15396 0 0 0 0 0 179641.3815 0 0 0 0 0 0 71003.91481 0 44633.82037 0 0 177784.4079 0 0 0 71799.61748 0 128355.6383 0 0 0 0 0 150267.1922 73429.43837 0 0 0 0 53159.73112 0 0 0 0 0 0 0 0 0 0 0 0 111222.9163 167658.3637 0 0 0 237428.4536 0 0 0 0 26262.84446 0 581225.6035 0 0 0 216881.0359 126986.0006 105210.9801 0 62103.53957 336582.9324 102173.1607 142843.9754 365491.321 0 191927.5193 192175.0306 169916.7105 125027.1446 117089.5308 0 85680.15027 0 49044.49936 0 0 69143.34432 252859.7534 87639.44868 0 0 0 0 0 0 0 152763.6039 65450.92572 0 195019.0405 462200.9982 235509.6829 423522.3751 0 72477.10988 15834.84797 18491.09621 181775.9675 0 205748.8343 0 0 0 0 420887.4752 0 0 0 0 16840.15965 0 0 85650.31567 169511.6825 0 0 41319.56382 128746.7466 360032.4786 0 0 0 198292.2336 111948.2083 0 0 85545.51484 0 193707.305 0 289380.3176 0 0 0 0 0 0 67241.22519 0 0 0 204349.0111 118740.7623 145752.8921 0 0 0 80164.34799 0 0 427180.7222 0 0 0 146558.7873 0 0 0 450507.0452 82780.90757 0 73988.37781 0 0 239650.4861 0 47551.75036 74064.69547 0 0 0 19163.98288 297078.321 0 0 548327.5586 501.0482_187.5 C06773 11-O-Demethylpradinone II M+Na-2H Unique NA 501.0482 187.5 4 501.1308_192.2 0 0 0 0 0 235895.8072 122317.5286 120595.9739 194083.4549 134762.6966 125660.5554 106024.5549 140798.5493 83213.78713 162022.7731 29691.43728 100821.94 142571.1529 201957.7373 189405.7698 143953.5015 158074.5489 171200.1441 130249.5768 121077.5793 173511.4472 87963.67948 85176.81625 106688.5255 19558.91574 171872.511 116081.5107 109462.6266 208463.105 186333.4362 0 116184.2801 211014.8749 123945.7177 78296.64269 203485.8438 77629.98524 98155.31019 147380.4902 56117.2684 100279.882 0 0 0 0 468677.0329 0 0 0 0 0 119764.4832 158536.2171 99528.82475 131318.3782 133518.2534 0 67371.94455 101584.9635 108405.2082 79638.95124 79352.59233 97954.03644 87702.3131 143096.2348 99004.76195 87837.13577 121255.3323 110003.7669 121615.6022 99329.37633 126220.3724 132227.5956 98345.13363 88995.57086 91302.22718 72547.20407 83791.71259 96709.80511 95180.3291 106827.82 94743.54819 113201.6271 84263.03485 174395.1525 187393.0987 125985.2684 175921.6572 170661.7157 251245.9364 0 0 0 0 0 0 0 0 75002.27847 81604.18649 83576.00865 0 87110.30249 81386.43617 74838.84001 132490.8768 73242.17198 68225.86847 45725.16994 162712.4082 127865.3169 126641.7915 132743.8292 97306.34797 95377.77414 202621.5657 215092.1717 141624.8237 110610.2386 168095.8196 164846.1601 104231.3612 81713.81598 131959.3246 198325.9001 138468.1984 131479.5699 157534.6778 249502.7565 132953.5334 241172.4239 127839.1668 81355.76003 39080.51648 200631.891 93592.02038 61114.53535 0 0 0 102061.7549 113529.1318 548602.6083 0 0 0 98852.674 106550.9649 120667.4177 110382.4911 141516.9128 75699.07018 68069.19566 75716.58643 102448.8641 119895.0539 123911.016 126992.8465 143653.4837 136090.7892 112258.379 110643.1742 131460.1096 113012.4022 148915.5727 127675.7743 115649.1138 130647.7676 112301.0362 120880.91 111710.6354 125615.6567 141643.8541 118998.0156 111680.9608 124540.9829 129178.2568 120605.8017 107890.4433 103443.7874 117207.8544 122177.3189 0 0 0 0 501.1308_192.2 C10248 Blestriarene B M+Na-2H Unique NA 501.1308 192.2 4 501.2194_171.8 1563703.17 1874573.204 957823.4919 1209584.629 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106881.6008 0 0 0 0 0 0 0 0 0 0 217507.9201 0 0 0 0 0 0 0 0 0 0 0 1300041.656 1270634.945 2232488.341 1897611.371 1625712.39 1627212.778 0 0 0 0 0 0 0 0 0 0 221779.9316 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1307745.163 1383549.509 1648029.154 1658268.373 1185082.245 1332152.554 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 0 0 0 0 0 0 907666.1346 932604.52 1617684.573 1810582.204 1199535.899 1234491.643 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 1328284.529 1103436.199 1847818.431 1273532.659 501.2194_171.8 C01657 Ac-Tyr-OEt;N-Acetyl-L-tyrosine ethyl ester;Ethyl N-alpha-acetyl-tyrosinate 2M-H Unique InChIKey=CAHKINHBCWCHCF-JTQLQIEISA-N 501.2194 171.8 4 501.2787_196.1 37940081.77 30241561.02 29514057.06 29812643.33 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 34398535.05 32744839.79 28066517.41 25213381.14 36959600.42 37205027.68 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 39981150.32 38495282.63 25064114.72 24381943.18 34318384.7 34028997.87 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1238542.359 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 37157805.04 36671242.32 26185955.93 25954250.61 32496611.3 32450131.31 0 0 0 0 2422212.587 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 37468426.21 36961204.52 29210353.1 42878767.45 501.2787_196.1 - - - - - 501.2787 196.1 4 501.3043_19.9 0 0 0 0 0 0 88499.38611 59386.76389 0 0 325390.3556 0 0 68642.537 57910.08751 0 160438.4932 104599.6547 11259.10331 73415.03007 0 38874.64162 343249.6579 46600.32802 0 0 162661.1606 242387.8144 53086.57561 0 0 239071.5901 0 684424.081 34438.87286 0 236750.0738 1848.519925 81649.46989 21769.62088 52071.30081 22731.64477 25059.06021 15078.18192 0 0 0 0 0 0 0 0 136641.1928 45387.15055 229254.0266 62092.09946 45572.57479 57599.83554 78171.73469 41486.9949 73682.10091 342958.5392 189619.4304 49784.40098 82958.57329 89947.48915 80899.83817 75448.23394 108726.6252 95263.31287 64009.46503 165797.1824 47391.96798 117569.4547 281701.1421 83963.11899 48037.66516 159365.8543 77179.8465 72756.62353 78521.8709 43202.49791 130176.3306 55403.01854 122320.129 356580.9745 454340.3173 109709.3079 87085.57775 44882.82291 97798.75925 352483.559 351253.9727 562686.2665 0 0 0 0 0 0 174453.8586 153509.1093 68298.93314 75454.82746 92109.80447 152986.6274 83983.78018 158490.3044 113783.9205 281864.5476 160465.1957 84553.2403 45548.38391 81945.04669 88374.88688 144114.3724 121343.4961 156770.7818 111965.0209 117989.6741 102457.6568 81448.46301 76713.60235 76831.95128 314112.8244 54287.23282 99875.06027 91505.71299 48740.49247 163325.4454 790502.2034 99642.87955 109267.0869 102143.2642 59073.88996 175092.2804 56312.71605 102356.7741 55708.9257 271405.7243 77850.71574 44937.21557 0 0 0 0 0 0 81673.65214 26111.7636 122046.7284 71504.34859 71166.0979 120708.9326 400099.8925 48150.25509 89656.45063 61448.89127 59768.94024 58258.32006 335256.8653 10601.55152 56600.76838 33845.90878 71175.96184 91507.17099 122523.4852 77190.90576 170374.6554 455463.2694 21354.06009 36259.2843 46536.68011 53294.29596 552911.9369 383907.4251 627560.9461 80371.20204 41862.20353 125783.1039 13628.54585 69756.78853 63928.02634 43726.2813 35062.04947 213458.8746 151458.0986 0 0 0 0 501.3043_19.9 C09948 Kolanone M-H Unique NA 501.3043 19.9 3 501.392_279 8844564.157 7309111.838 5182259.39 5355031.451 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 0 0 0 10830942.22 9027277.805 5587618.649 1419719.717 4957389.97 5439782.859 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 10332822.88 10985605.61 3594588.715 1633429.058 6267182.336 5898901.969 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 564864.7257 0 0 0 0 0 0 0 0 0 0 0 0 0 10009953.44 8916746.415 4293360.986 3180740.714 5215175.249 4326295.089 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 9870127.569 9247618.603 5665389.467 8977625.784 501.392_279 - - - - - 501.392 279 4 501.6289_25.6 14939868.51 2158160.892 2354602.918 3012968.328 10038577.1 11677850.16 14755761.9 16375097.25 9209167.886 18543479.84 15289938.21 14184655.42 10973654.66 19042368.94 13880604.27 18733412.24 12185382.36 15161973.15 17358806.48 15741378.47 14501679.52 18122613.96 10700477.98 16513577.35 12602393.62 10967093.76 12163658.91 11613125.42 18754211.82 9068094.337 16578152.36 15103733.07 14238755.91 13518396.23 17014279.41 7294533.388 14533750.73 15337727.99 12556102.5 15918299.49 17770189.19 14909450.23 13933125.95 16363018.51 10385051.14 11093259.17 3010431.758 3331397.609 3062529.465 0 3358841.333 2135670.412 10725484.53 12425699.4 14055876.91 14255666.95 15943600.74 13091844.89 15718592.43 13836575.07 14844539.2 13289040.11 16202783.97 17684465.4 15581932.28 14985561.86 12999295.28 13194008.72 11694725.78 16764266.12 15925503.46 16279424.39 14517863.93 11531193.83 16385990.63 15929587.43 14842029.35 13128962.26 12758303.16 15883864.73 16482394.79 14070313.21 14956551.47 14563435.17 15475650.13 12498276.54 14331664.95 14585702.86 16041228.43 14470478.09 15767071.39 13514248.28 12160714.39 14985233.81 1091506.925 1396582.421 1039921.487 1054012.165 5939739.271 2466858.635 12739034.23 13192867.83 11741201.95 11426802.74 14652076.07 16595910.88 17349633.75 22331329.72 15404486.21 3939984.64 15036344.54 14213484.07 18199355.99 14598064.64 11882671.42 13316690.8 19176530.6 12985063.65 12708708.57 16689866.88 13279102.37 13700085.68 16139546.03 13440401.67 13523487.72 12493541.45 12704700.08 13699014.4 15317395.65 10964852 17396689.19 12730034.54 16090454.17 14910120.99 18057289.2 14286594.02 14386223.78 14125409.47 19201661.08 14668673.18 13466490.66 10926010.54 3050903.875 2300644.574 2376416.117 988330.989 2770360.72 3040790.935 13215991.55 13674337.89 13629951.39 10799612.37 11210175.31 13294687.46 12465559.86 16251422.2 15642427.02 12609160.1 12689003.54 13278242.97 15988051.52 17056088.94 12761310.91 14343205.85 11075113.71 13310054.34 12172315.04 9827504.017 11502527.75 13808236.61 14033766.25 14662760.42 12414527.27 14163912.62 18279570.36 14411219.85 17320760.32 11595458.7 19879671.34 17070226.41 13768662.32 15807453.83 15863143.08 15136916.41 20656315.56 15559287.99 16881204.03 2778479.091 4542937.609 2471653.848 19267818.23 501.6289_25.6 - - - - - 501.6289 25.6 4 501.6681_31.1 0 0 0 2283058.017 3021885.272 0 8962616.103 8196396.336 5833616.658 2966530.044 3186122.041 3412863.788 3253003.554 4066404.209 5384469.198 4587531.264 5826401.183 5117513.706 5102497.632 4407106.751 3872990.066 3231723.412 4800007.972 3884838.578 1854750.347 0 7004122.89 3877580.472 4216706.338 2885218.116 4625860.318 4893391.343 4152164.259 3768337.624 3441266.325 0 3840219.166 2940590.93 6268717.923 3681767.21 3664861.827 3919551.724 2798002.715 3105527.93 0 0 0 0 0 0 0 0 7370068.897 5207126.353 4337813.729 5606507.319 3358050.017 6316000.209 3955964.472 5106702.797 3925658.238 3617464.634 1561267.208 2751849.196 4429240.104 5536959.893 5624543.773 4001205.492 5930296.377 3495592.204 7000800.905 5137441.303 5627439.737 1732081.87 5884332.464 3153201.19 5272112.781 4223445.842 3346718.716 6248825.702 4994574.598 4855614.442 4343563.564 4142270.638 6779210.975 2986839.548 4854916.439 5645488.635 4190750.95 6228204.403 8125846.7 5480966.985 2758436.489 857810.7494 0 0 0 1758815.952 0 0 3355192.811 3984980.912 5004372.044 5110668.831 2494469.714 5409324.526 5168179.729 5054090.569 5172189.145 1018739.317 6780098.928 5534793.772 2107591.26 3692683.447 4222907.281 7477445.466 7424613.35 7989078.745 5432402.448 5029652.126 5883584.983 5219924.606 4939695.438 5557583.393 3911839.035 3982038.416 4505102.727 3423159.405 2079147.524 2813353.597 4603565.913 4912090.691 4096492.443 7337988.174 3455697.664 4937000.31 5310316.837 4491729.27 2842143.942 6531604.663 4667686.236 3293387.436 1441257.694 0 1550984.203 0 0 0 4385510.888 5197309.007 3315635.263 7570038.108 7604038.614 7549702.295 4179268.073 5890071.368 5153786.845 3695803.653 4803121.657 5034624.181 3806916.809 2586698.247 0 0 1232570.61 4029497.888 4393722.629 4647148.801 5423541.069 4680691.909 3062159.199 3531757.348 6034205.105 3188750.402 2891725.388 3807607.929 4759405.285 5576160.786 0 3781595.99 1606235.137 6708067.804 5187302.831 3294745.952 2660949.478 5149311.975 4191964.729 0 0 1529549.917 0 501.6681_31.1 C00154;C07296 Palmitoyl-CoA;Hexadecanoyl-CoA;4812-Trimethyltridecanoyl-CoA M-2H;M-2H Multiple InChIKey=MNBKLUUYKPBKDU-TZIIWEFPSA-N;InChIKey=ZYUOZFCHODHLHG-HCCYMECPNA-N 501.6681 31.1 4;4 501.8316_144 0 0 0 0 0 0 0 0 0 97727.91816 0 0 0 91316.03141 0 0 68229.148 0 0 246699.2179 0 0 0 0 0 0 186483.6422 0 0 0 0 0 0 0 0 0 0 0 0 173823.0483 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225381.8448 0 0 0 0 0 0 182335.8203 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 501.8316_144 - - - - - 501.8316 144 4 501.8532_26.5 2282571.954 1160868.773 597241.9942 980730.5294 3307923.535 3390400.002 3926527.938 2336743.538 3443768.136 2968929.586 2330396.83 2325896.149 1330341.479 2718049.2 2918418.344 1620605.497 1894131.666 3070688.539 2302333.987 3123112.466 2329878.131 3361022.774 3295420.384 3922744.311 3561212.979 3326396.1 3006148.464 2210376.287 2936833.311 2758921.625 2999550.01 3116132.834 2351615.623 3444703.284 2850226.016 2943474.478 2496705.566 3013904.365 3136024.299 3494103.351 3752859.687 3249334.753 2279604.073 3094546.131 3476450.416 3552669.159 1174156.93 1053917 0 2247752.2 1091220.13 499524.2148 3523267.218 3712538.657 3398298.183 2926331.454 3004371.195 3251321.397 3185462.144 2836959.681 3979613.383 3608521.898 3713511 3314768.877 2578287.021 3436108.608 2726248.441 2837226.865 2814033.93 3106219.752 2941459.7 2719909.127 3289385.745 3637387.481 2556570.068 2400720.572 2872376.772 3097209.892 2851264.703 3140875.724 2744757.245 2986908.808 2824474.811 2930447.577 2738281.104 1505544.001 2505913.458 3160783.847 3049627.516 2642008.801 3138897.074 2193594.056 2539519.455 2860765.586 1600495.586 726888.4671 142254.1681 1033516.822 1054490.91 837508.9858 3666097.723 4471001.505 2919791.558 3737001.573 2497757.746 3518054.526 3134320.086 2701622.358 3004182.552 2759745.49 1877244.139 2643897.695 2854422.79 2155000.943 2526127.913 3015543.7 3010277.683 2987643.423 2709849.848 2870993.033 4077419.18 4187559.353 3132142.47 2858920.862 2180537.983 1914361.538 3708440.48 2401866.653 2017526.553 1641797.563 2244616.587 2566992.409 2346795.505 3457866.566 2488280.046 3258759.19 2728832.827 2661355.035 2665071.018 2856585.909 3284388.511 3225177.455 2646916.798 1193505.082 2624507.23 1487155.818 1136742.667 1153508.202 4003486.955 4129071.993 2784793.069 3805034.681 3582209.133 3657412.697 2983883.682 3049026.113 2729829.174 2637929.175 2505609.88 2544937.324 2788359.448 2309137.027 2547524.894 2936655.663 3140382.702 2834645.221 2746525.61 3664865.127 4119424.791 2230604.239 1512958.394 3164707.338 3294351.177 2668859.594 2310580.753 2057057.579 2452356.72 3423941.682 2086681.635 2442082.249 2984268.43 2816843.181 3192472.227 3470055.04 2715758.884 3583146.682 3458276.799 1141693.063 1020009.172 710125.339 2616559.414 501.8532_26.5 C16156 Undecaprenyl phosphate alpha-L-Ara4FN;4-Deoxy-4-formamido-alpha-L-arabinopyranosyl ditransoctacis-undecaprenyl phosphate M-2H Unique NA 501.8532 26.5 4 501.9706_19.9 0 0 0 0 0 323115.996 17116.61483 0 0 32649.59883 158014.034 0 0 28859.84129 23697.68664 9849.288427 20245.67577 15980.1808 628126.7984 19513.23741 0 12640.1543 19574.66628 13009.17589 0 0 20646.86904 16198.76892 0 26786.28074 140475.4199 40174.41083 120090.0038 10751.21664 22954.82331 0 0 13027.55971 27789.99256 37982.25222 21723.55566 10867.0123 306314.7525 13169.92223 0 0 0 0 0 0 0 0 31742.13319 47030.26232 37219.28439 36180.18656 64011.699 46685.73077 48043.51194 17040.17464 16336.26966 71080.76608 45889.93959 450619.1278 89705.81506 37316.0067 262582.944 50394.53124 17827.1274 14086.97556 49489.67731 35552.65885 127227.069 25718.00063 8891.319654 43642.47988 46955.38591 42042.55939 38478.67563 28981.2114 45343.9588 362601.8217 25886.09734 13699.25249 46340.19864 114107.8544 565784.0528 23971.66257 60471.32877 12280.93649 230741.9581 32759.71864 10065.99549 0 0 0 0 0 0 0 392950.8302 13182.99235 18063.51023 60660.94734 0 82421.11548 0 66782.34007 54974.42604 0 0 58349.97125 0 0 0 23944.1362 48579.07393 74576.11173 0 249896.648 0 18583.76848 50504.24593 12945.83348 0 0 338906.99 26311.1549 0 15922.58619 199354.3888 143173.954 0 73533.4305 0 45627.57647 120660.2172 0 0 30067.45314 121091.9618 25157.83159 0 0 473898.4921 0 0 0 51270.75007 62439.26423 31824.09672 67232.08255 39326.30682 51223.88636 50988.45202 26215.62673 418340.3354 34976.46211 535472.8251 43395.86192 33676.32897 407654.0712 48991.3886 110722.0495 44379.55346 18790.18384 32050.38148 57080.95717 47100.32642 28737.34051 0 22042.52515 28358.63712 92071.63284 482803.3736 0 22009.27423 69847.97007 0 37395.07575 17000.43654 26085.30099 26328.54595 0 46453.3841 43162.88234 0 0 0 0 0 501.9706_19.9 C10985;C17163 Deltamethrin;Decamethrin;Aerophobin 2 M-H;M-H Multiple InChIKey=OWZREIFADZCYQD-NSHGMRRFSA-N;NA 501.9706 19.9 3;3 502.2232_172.1 390723.6641 379394.547 207322.4787 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 115821.4672 395224.7436 526574.112 335300.2827 523706.4582 229206.0075 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398262.3669 0 368534.2848 356820.5194 266001.9846 266204.1198 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273007.6607 454013.8923 246537.3546 236600.4192 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336790.6313 260568.9253 0 254341.1982 502.2232_172.1 C11361 N-Acetylleukotriene E4 M+Na-2H Unique InChIKey=BGGYAYMMFYBWEX-KDFQUNDDSA-N 502.2232 172.1 4 502.2664_189.3 1152009.974 1598513.866 986163.7359 1058190.715 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 0 0 0 1319031.5 1188169.519 1230114.903 1011161.695 1237825.286 1219682.253 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 1244627.179 1127213.04 920986.0636 1140260.508 838935.8215 1187810.976 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 1023036.933 863935.1606 1077326.877 1024301.398 951598.1949 1050264.692 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 1161621.178 733804.8923 1069226.554 1021619.151 502.2664_189.3 C17008 Mycalamide A M-H Unique NA 502.2664 189.3 3 502.2816_196.1 5763639.642 4358087.173 4313483.108 4442056.595 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 5226573.371 4876587.282 4239303.044 3355494.778 5408259.538 5324953.061 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 5588913.974 5472806.855 3396537.631 3753803.661 5116950.309 5022971.556 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 5473283.272 5304072.091 3971256.918 3713964.939 4674698.98 4499418.441 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 5531001.904 5366125.477 4180411.678 6296502.294 502.2816_196.1 - - - - - 502.2816 196.1 4 502.291_203.3 13737292.78 11698727.51 9104051.116 8740269.228 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10425157.36 10284344.42 10848098.78 9623836.441 11195264.7 11329327.94 0 0 0 0 0 107104.3902 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312248.2496 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13732730.55 13160111.44 10169644.19 10141758.49 11225307.96 11052267.91 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 13570274.61 12742049.57 11551485.62 10446755.04 10202044.9 10160656.87 0 0 0 0 811544.5646 0 0 0 0 0 0 0 0 0 0 0 639120.8084 0 0 0 0 0 0 0 731576.4121 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12864780.83 12428183.59 12303097.77 15883466.13 502.291_203.3 C20545 Terpendole J M-H2O-H Unique NA 502.291 203.3 4 502.628_27 67620508.42 11838279.69 25582833.97 26506778.6 70322592.43 78800493.05 121811000.1 127523852.7 81069752.6 117895256.2 108826188.7 112654707.4 112667192.6 127054847.3 121234333.1 134719409.7 122034751.7 120195452.6 133802093.1 108024090.9 132461753 132310988.4 97056830.9 110220371.1 85440670.32 89905652.17 112385328.3 121614979.2 139282621.2 88278517.13 124972969.3 128460069.6 112600845 132286131.2 110111812.3 79878899.47 136190896.2 96858563.03 126530191.1 104363777.6 117713869.2 125235044 110534102.5 107455380.2 72389871.27 64066372.52 24911706.47 22136628.88 12037014.86 17612183.65 24686877.72 24256263.83 81621743.74 83719265.66 103171051.2 107453728.7 100845514.6 103734883.1 120194468.6 106798891.6 96990786.46 91882211.59 94910750.93 89001791.41 102901918.9 90069084.43 98328229.64 97405400.22 89701589.55 107881959.8 108146347.3 135711967 85768586.2 75655489.36 100009717.7 121263985.3 120169213 103200653.3 132283244.4 107446115.1 125232029.7 138859950 120930967.9 133386058.1 147265850.8 137531202.6 152793328.3 129219283.2 126624422.1 162171950.7 120328154.3 124573773.1 73587008.43 82690489.4 22798636.01 21418082.48 17219350.54 18855623.14 25364458.87 26483350.34 72182106.17 69113093.98 105208068.7 76887469.9 103751589.1 120774006.6 128720670.4 145961182.3 149731278.8 43106071.84 88207330.05 100845804.7 111889549.5 121460521.6 96518693.41 122100665 110084468.7 128944051.6 125451330.7 112802649.1 69136896.45 68152330.08 132435332.8 122443604.6 125493942.9 112842876.3 127620639.2 111172168.4 121975067.3 113688608 137269319.3 130162946.3 116077831.5 138480518.4 133474475.1 120134002.3 138423876 139095208.2 124985467 131785957.8 72136353.77 84721567.67 25145824.03 25987609.17 19247775.61 26351674.4 34004164.41 34232337.65 91051244.8 89089864.35 120008603.5 106370490 91601623.24 114287343.3 108261453.9 114935169.6 98083788 67923776.87 102182068.2 113606815.9 129924720.1 151358218.7 70910698.12 76435931.83 55975804.63 118634622.1 133170866.7 108825379.4 82277699.14 140185767.8 127698577.5 89652340.23 90628354.52 105691962.1 99450800.07 142100605 132866130.2 104061082.8 169753898.8 141668121.7 84815382.95 148029320.5 146267597 84243879.78 130556184.6 112293105.6 92471885.91 22814205.68 34450589.29 26984799.17 100254678.3 502.628_27 C04700;C05892;C19720 UDP-N-acetylmuramoyl-L-alanyl-alpha-D-glutamyl-L-lysine;UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysine;UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysine;UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl-L-lysine;N6-(UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl)-D-lysine M-2H;M-2H;M-2H Multiple InChIKey=BBBXWRGITSUJPB-YUMQZZPRSA-N;NA;NA 502.628 27 4;4;4 502.707_39.3 0 3144743.504 3082197.192 4197760.754 2392242.391 2210567.05 568410.9215 0 0 878396.4367 1369411.585 281536.5369 0 641133.5938 0 0 0 0 0 384972.3852 0 1820271.105 0 981120.6321 1511034.887 1202749.095 0 0 984396.9827 0 0 847401.3472 104461.9351 634858.9594 0 332735.9712 0 1193039.293 0 627761.1158 1011815.948 1129791.77 431787.3239 836871.3588 572415.1363 1299525.632 3399346.496 3675356.223 4351826.989 4198652.959 3672514.46 4306864.429 0 0 0 0 0 0 0 0 235240.6585 527406.6478 0 0 911260.2658 1146036.415 0 0 478716.0368 859162.1992 0 629839.8104 0 50774.41991 0 399872.6209 772134.7081 229176.4408 452418.0125 217848.2108 519707.3894 812823.5511 409477.6617 0 0 0 502118.3248 679838.9118 541376.7576 965097.8347 0 324904.3056 700448.4943 502468.6293 3534576.045 2894912.266 4478552.566 4553833.578 3061325.333 2648728.354 0 0 584574.5361 221928.8646 0 0 367422.3284 0 616094.2278 0 0 0 419116.0662 0 0 0 0 0 0 801093.4373 0 0 0 0 0 0 257246.3331 0 396712.173 0 0 0 0 0 387303.0482 0 192512.9773 0 416181.5142 0 287427.7557 0 3231888.66 3111930.567 3145197.586 1846367.057 1658430.091 1649360.649 0 0 661013.686 0 0 0 0 0 0 0 0 0 749245.6494 0 794440.0959 0 0 0 0 670059.0745 0 752453.4458 0 0 0 0 0 615812.5492 0 0 0 0 0 553417.1457 0 0 0 0 0 0 1531096.144 1673503.827 0 502.707_39.3 - - - - - 502.707 39.3 4 502.7232_43.5 698663.6812 0 0 0 1364854.043 741265.926 701843.34 695914.8883 1000941.61 1085637.03 869367.7946 946322.9093 488499.3783 1113220.241 568798.0487 923423.493 472455.165 529667.4508 628596.1294 689709.4299 771707.7436 1420994.258 455711.0193 799614.8529 704813.4086 749884.8928 617985.9806 450732.9895 919957.3892 1016959.755 651944.0898 811247.9338 684417.5391 875932.3579 989614.7494 606480.6913 959175.4786 1003625.983 447103.7379 763564.4371 590310.1845 922318.4626 921633.5116 935847.893 1224305.152 714988.3468 0 0 0 0 0 0 548587.4556 700989.588 1594188.905 662091.8103 924206.8859 539867.8434 1089165.737 744943.7 920950.0172 641036.1225 1602631.548 995507.5416 376650.266 0 789416.3148 953991.698 525326.0795 733077.8206 973950.6966 814408.5203 595633.933 537344.8986 990317.2918 970505.078 783820.2154 741439.8897 747288.5261 261898.334 712241.0976 787855.2112 663784.5912 1101016.696 1094298.915 547822.3843 0 534017.9014 780070.9556 0 878321.2579 596004.7184 767484.0216 684131.1612 0 0 0 0 0 0 569230.2195 699315.8516 868889.2455 874082.6695 676373.573 1315320.292 0 0 926173.7035 343609.2629 561830.4983 0 872708.1861 445726.9869 851365.1063 470465.0686 981515.1673 872709.5829 0 829340.023 706632.112 688288.2067 0 0 1562634.584 481701.54 674826.2316 739205.9013 553177.1198 869013.9128 1051825.789 422288.4835 0 744196.7845 957484.4068 990180.5935 756249.7046 0 1163250.434 771712.9917 706861.1926 981209.7847 0 0 0 0 0 0 603061.212 603960.5212 906656.0829 552844.4707 0 943057.1147 898132.167 0 861210.9898 462545.0023 428424.5077 0 1255887.998 951420.2821 1029630.943 939584.0331 0 822699.481 486596.991 512671.7311 674520.2745 407431.8041 1595007.462 0 0 550812.2442 924218.9959 983421.3149 718273.2613 0 1355119.461 0 461847.1188 393116.3694 983902.2534 588036.1317 1024925.784 818749.8716 0 0 0 0 0 502.7232_43.5 - - - - - 502.7232 43.5 4 502.738_24.6 0 0 0 0 0 0 1372837.893 3454795.809 0 0 0 0 1270061.507 0 849451.1066 0 0 657482.8019 0 0 1656312.212 2429910.22 1150885.057 0 0 0 2152837.78 1465827.892 3209422.255 0 1357333.215 1108336.889 0 1547172.482 1551938.931 1766411.861 1488044.764 0 1973087.511 1164836.203 1316312.952 0 0 732601.9363 0 1773723.796 0 0 0 0 0 0 2873642.259 698500.8124 1350630.943 1033312.424 540083.0096 1443008.16 2336340.752 1295777.72 963434.5405 1888914.254 0 1890933.548 2396194.74 766883.8521 1365664.732 1356481.601 2317148.332 889421.7606 2016760.112 731946.5081 4010650.308 1021535.34 1999146.977 1395777.498 1837834.883 1851530.388 633929.5093 2369893.255 1671044.588 2211375.035 3181735.198 2078806.385 1103546.331 2756593.963 1683280.851 1580464.378 996057.2736 1526299.011 719867.2601 1558426.05 1284206.035 4440860.317 0 0 0 0 0 0 655711.8215 2057288.896 1043436.487 1316319.752 1801907.021 1685160.887 724649.8375 1714133.834 1694598.753 3225119.426 2160628.581 0 374520.6352 1865922.527 0 1926387.264 2313110.424 1016859.667 1540608.671 540777.602 1429801.372 1510924.894 3942019.153 2844399.581 0 2191197.384 2063011.934 5005635.112 2346664.245 0 2263864.267 2209408.564 0 109439.8589 895235.4826 1373393.097 930596.0179 1668485.505 559911.5089 2418129.425 1851611.551 608007.1824 0 0 0 0 0 0 1328187.736 1778186.252 669475.1308 2974681.832 675656.4681 0 3917222.88 1412430.558 1291336.919 1201245.81 4707228.799 1240871.744 712716.3562 1815598.863 2242917.455 912714.858 705459.4667 1458710.871 2999602.757 2894401.535 798087.1132 2194161.451 0 0 0 2273543.473 945442.343 1255034.859 963377.6682 0 1814194.835 1526622.089 1716143.45 1374766.559 2272150.424 943579.4554 1512817.415 763829.5625 991288.5 0 0 0 0 502.738_24.6 - - - - - 502.738 24.6 4 502.7594_26.1 0 1471536.592 1394919.586 0 0 0 0 0 0 0 0 0 0 0 0 482590.6509 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1620409.105 0 0 0 0 0 0 0 0 0 0 0 0 916098.6782 1496672.685 0 0 0 0 0 0 0 0 0 2446729.084 0 0 0 1514533.549 0 0 955207.4154 0 0 1866511.878 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1711929.786 0 993652.4291 0 0 0 1263722.718 1130375.8 0 0 1477208.297 1368264.758 0 0 2390546.936 1721480.683 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 1518055.71 0 0 0 0 0 0 0 1322576.517 1222904.061 0 0 1519274.988 1578218.53 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 1197316.579 0 0 502.7594_26.1 - - - - - 502.7594 26.1 4 502.7636_89.6 0 0 0 0 326304.0138 0 0 0 98128.31052 0 0 0 0 0 82017.27902 0 0 154828.7285 0 0 0 0 0 0 0 0 153942.3452 0 0 0 340516.7002 83183.23507 0 92224.79234 0 0 0 0 0 0 0 0 0 129447.7964 0 0 0 0 0 0 0 0 97390.63186 0 217830.4098 0 162473.6335 0 240910.1395 123302.6044 250228.6845 0 116873.2101 0 0 0 169464.6941 93938.85843 40869.6352 134390.3147 0 0 0 130285.0571 150124.8638 0 0 91851.43933 158069.9682 80323.29077 83739.91523 0 144900.3383 0 102409.7629 0 0 0 0 0 221021.0765 0 0 0 0 0 0 0 0 0 166624.9519 133223.666 0 0 0 0 159154.0665 0 73283.53117 0 0 0 0 0 0 0 0 83342.42691 0 0 105341.6221 177355.002 0 0 24898.1532 288597.3442 95103.47119 0 0 0 0 0 0 0 0 0 0 0 96801.85293 0 0 0 0 0 0 0 0 0 0 0 146457.4228 0 0 0 200367.3742 0 109984.1187 0 49035.20955 92797.07025 0 0 0 0 0 0 0 159576.282 104286.0763 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 502.7636_89.6 - - - - - 502.7636 89.6 4 502.7999_59.1 0 0 0 0 0 451092.3133 231015.6962 0 0 350467.8155 168371.7559 0 267742.5599 284973.0472 0 0 0 152429.9878 0 177216.5731 0 159079.3759 0 338335.9192 144256.5149 188488.5056 207953.1273 42837.60669 190467.1039 0 123399.8692 262730.5104 0 224299.2556 251525.6306 67672.98232 0 0 0 0 96472.91415 0 184862.6198 0 0 0 0 0 0 346168.5612 0 0 0 0 245625.0481 0 287860.9376 0 0 121493.3426 197526.2072 0 0 0 0 0 61147.29319 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214416.2627 161660.4512 0 0 0 260455.387 0 0 0 79733.43711 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305127.3961 0 0 0 0 0 0 0 100905.8018 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182625.2056 0 0 0 0 0 179582.2225 0 252378.4838 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 502.7999_59.1 - - - - - 502.7999 59.1 4 502.8388_142.4 0 0 149441.3471 0 0 0 0 0 0 0 0 0 709864.961 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 917962.6847 0 0 0 0 0 0 0 0 0 0 0 0 0 320327.9241 0 579467.2874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340399.8164 0 0 0 0 0 0 0 0 0 105588.0958 0 0 0 0 0 0 0 0 0 0 0 0 302346.3452 0 0 0 0 0 0 0 0 0 0 0 0 0 0 422426.5724 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334272.9568 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 502.8388_142.4 - - - - - 502.8388 142.4 4 502.8459_32.3 30171945.69 6772268.36 14434329 14838621.9 40283558.97 41259827.58 43185590.44 30333128.11 38082261.73 35184668.04 29568928.34 29927862.86 21121011.72 35408750.95 31676558.47 22311244.54 19701707.53 31779352.33 30284324.21 38731340.02 30907687.05 39839939.71 36491287.67 42811142.77 39336556.5 38919576.04 38804600.56 28345004.33 35801612.47 34297567.36 35005109.98 38070280.65 30089712.56 34772065.61 38253545.85 35817276.19 33797100.21 40344671.21 42712798.46 40783904.29 43666727.56 37515016.78 35716979.34 40720228.73 44297549.75 44551102.93 16118076.86 15100932.41 6195185.948 4747852.409 13123743.95 12901856.38 43090691.7 43169688.49 43793485.16 34815335.55 37181024.08 38142768.96 38444304.75 35421098.78 41696312.74 43033248.67 44081304.83 40406967.87 39004025.7 39975836.7 35274981.15 34436311.37 33249534.49 36173186.21 36334077.31 35685416.23 41810206.29 40733553.98 35053885.38 30866263.26 32197639.01 35723129.11 34007864.93 36359394.19 36145494.97 34193412.16 32921038.56 30000687.84 33973669.28 21656981.76 33736477.85 34231605.09 39598207.49 32257701.94 36258146.67 31548639.96 35104845.72 37487771.75 12859268.21 11686514.73 4781535.255 7969756.115 16057452.31 16108124.46 45418091.22 44924365.58 36488207.53 40923291.39 29843006.42 40806723.7 39740140.8 38860255.49 40686389.34 34625771.12 25533546.47 34702942.87 37341283.18 28774207.11 34796845.2 33046437.93 37160161.36 35642782.41 35925553.69 39021429.67 48097901.24 49265833.67 40375184.03 35494667.75 15631074.57 26460848.35 40060327.26 34572524.86 27995566.24 17258609.92 33363622.07 30639676.51 27471907.55 37119014.76 31543332.93 39415664.16 35618182.3 34600108.02 36609909.08 37972174.29 40495349.34 40176168.44 16513364.27 16665044.89 7461595.614 6245748.398 14328508.04 13584781.8 46268951.19 43678221.6 35030553.52 44501606.13 40388650.33 42381249.76 38825979.07 35535764.44 36874649.5 32834412.8 31067213.51 33868812.08 37159637.06 32309501.67 32498556.58 36709361.29 34511905.24 35136380.89 34731776.46 43701954.29 44427020.94 29680498.46 20921523.91 37430628.75 40207015.7 31519900.76 31102680.74 27833829.75 31889153.43 38219284.67 28641800.9 30847007.99 38441425.29 33379067.56 37529604.46 40595241.4 37605212.76 40722967.69 41267925.77 14675872.91 14254221.13 5890213.854 30858508.9 502.8459_32.3 - - - - - 502.8459 32.3 4 502.8913_27.3 0 7422122.923 0 0 0 0 0 1362813.131 0 0 0 1224846.222 0 0 1173740.691 0 1658961.777 1773096.729 5692881.914 2425424.69 1308432.364 0 3588691.006 0 1213564.199 0 0 1164594.366 0 0 0 0 1583057.654 2573021.404 0 1364658.153 3211945.836 0 0 0 0 0 1119597.748 0 0 0 0 0 6591005.613 6286525.078 0 0 0 0 0 1962095.193 0 0 0 1595007.542 6302499.298 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2010461.364 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5854514.041 6349412.815 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 1389717.692 0 0 0 0 748544.1449 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6157503.492 6114508.07 0 1606830.045 0 0 454982.4206 0 0 0 4529253.746 0 0 0 755242.73 0 0 0 0 0 0 0 0 0 0 0 971577.2953 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6193486.088 0 502.8913_27.3 - - - - - 502.8913 27.3 4 503.0229_43.4 0 0 0 0 0 812140.6496 517959.0461 0 3193149.211 1756107.624 0 0 0 0 0 1688112.651 0 379571.5208 0 0 0 2165282.323 1230161.465 0 618311.1601 0 2257945.864 402302.4566 0 0 3232664.987 0 1347429.296 0 1599914.663 1861493.262 2666122.464 2025651.37 2662368.256 0 3843672.354 0 0 0 636674.9237 0 0 0 0 0 0 0 0 0 0 0 0 2386843.161 0 0 1242093.63 2175704.453 2802002.527 2087616.582 0 2590363.611 0 2315158.604 1769422.113 0 1493088.215 0 0 0 868537.1836 2339906.443 1765136.119 0 0 2057511.778 0 0 0 2166122.923 0 0 3655266.243 2586466.903 2307136.671 2299290.249 0 0 0 0 0 0 0 0 0 0 0 0 2015885.605 0 2955389.056 3296296.717 3642080.725 1861606.431 0 1540894.954 0 0 1690802.948 0 1927878.719 1933266.11 0 0 3374611.408 0 0 0 3360337.156 654006.6073 0 843682.8488 1623382.283 1578997.613 2758715.932 0 1992172.917 1690590.601 2226664.103 2152088.542 0 2589299.313 0 1930297.655 1027529.676 2431954.469 0 0 0 0 0 0 0 0 0 0 0 0 1663362.373 0 0 3015626.504 0 1853580.948 337820.6105 2395643.924 0 1672441.525 0 1463530.099 1762290.607 0 1148547.114 0 248508.3745 1934895.683 373196.9 3316136.759 2552496.33 0 0 0 0 3952147.949 3802426.13 905332.3825 2758862.736 1996376.659 1873847.368 1599967.856 2372262.913 249398.6366 641503.4745 334380.1975 260301.6502 251627.0336 247702.8402 503.0229_43.4 - - - - - 503.0229 43.4 4 503.0267_187.4 0 0 228167.3311 0 301832.2064 0 264822.5152 0 199022.6173 225661.654 0 118521.3643 0 0 108807.659 292254.8012 109430.7448 92894.41879 79518.17932 0 0 258121.3793 270653.7861 307844.4346 0 0 219157.7721 337447.1504 0 814120.5269 236957.6248 136728.0006 264737.0102 0 285424.5611 744845.8248 245619.0262 375441.4188 269925.3005 113572.6573 268060.4875 177769.7599 0 279480.6946 0 0 98613.30563 206712.7751 0 227666.2713 262948.3298 282777.7322 697249.5544 592481.8404 416172.9207 250704.799 54440.06611 452129.7811 57930.71512 101917.4117 370727.3088 329801.3422 284371.6079 388213.5305 0 325651.1584 83883.40959 479165.2118 243282.5898 23930.4747 391716.3932 104882.2649 227120.0177 67685.72339 270521.9878 342012.507 298886.259 109819.005 0 273844.6997 87926.72434 170427.2 141720.337 346406.9629 139286.165 113007.9779 392042.4965 271745.7912 334975.0263 288263.474 88572.21349 232822.8563 0 179355.9577 279683.4147 386636.1431 366555.1404 254534.5875 354074.1436 391322.5854 664179.1886 645094.3727 608907.7819 382027.0233 426719.6832 337440.7783 311467.2622 419203.9854 406405.9243 318368.8333 122322.2016 118878.0814 344370.3895 169195.7929 295962.8604 224695.1988 300842.318 321267.0886 305740.6223 123194.2064 0 0 259221.9007 255616.2044 132244.3017 255582.4183 196806.6738 356293.9176 339546.5527 0 187024.7748 276508.9249 289989.3746 356321.9578 121913.0902 289349.9657 88808.62499 285146.6911 363661.5998 377393.4922 179352.3276 222560.9245 283656.6523 343221.2003 506735.6629 395352.9744 412589.3046 428688.8136 457476.9456 449710.6042 489100.687 312332.7045 301094.4212 226556.6838 239508.3326 187210.333 706866.9073 883719.6073 119043.9491 133163.8977 249514.0914 243292.5253 136970.9072 220561.5946 100419.3914 227885.9681 184274.3724 105694.2755 56900.75268 167641.206 171455.6097 300813.0152 233804.1565 290887.3261 303201.3748 295777.2839 266485.0718 374195.9738 245093.5661 68621.98961 195504.6277 215072.0645 209967.0381 271468.1978 257221.0672 119474.2975 119216.1307 193758.516 292174.3573 482343.5621 721865.7216 503.0267_187.4 C06587 2-Hydroxy-6-oxo-6-(4-chlorophenyl)-hexa-24-dienoate 2M-H Unique NA 503.0267 187.4 4 503.111_179.2 330402.9457 117998.273 0 0 0 0 445915.2481 506556.5022 391985.0009 333425.1271 424093.6418 368011.6309 445045.7524 345550.12 304943.5342 324203.3708 272889.9091 393887.8103 406729.5455 230865.5136 312322.1072 72587.17798 285509.4296 266436.7697 0 0 225935.6052 278507.3615 203380.6596 30684.80076 343425.4033 328182.3355 255573.7596 352220.5565 360802.4083 0 134125.282 264524.7397 230547.7128 185514.6593 110940.8817 57471.66085 0 24040.95009 0 0 0 0 0 121428.4398 0 0 0 0 532221.2446 244948.671 177157.935 167455.3307 155003.124 163505.0846 175830.0267 146589.9047 141342.4773 157578.6836 128414.9202 168517.4739 200583.3278 195503.9813 198696.1434 133640.7929 284172.2966 137092.7581 91032.84721 99150.49176 130220.0132 295779.0538 130199.3757 227961.9477 189358.5935 147412.6529 208093.0834 187406.9743 1097323.82 764759.9676 127644.2244 162575.7093 135203.51 156949.4692 168832.081 179901.3462 142602.7404 154378.2665 71192.64612 69148.0435 0 0 0 0 0 0 0 0 136890.874 190685.9585 385906.2199 287537.5939 541115.5966 158895.1421 52965.96427 168249.3446 120269.9635 73769.76841 60543.01265 236863.0971 191544.4639 220351.4759 114639.1583 84925.52613 162841.2422 134469.3253 0 0 229615.6351 185655.2136 224152.5443 374401.9736 288374.7912 184392.544 724496.1828 148151.7969 240247.6289 703448.7116 151836.7024 129168.4502 107009.5274 241020.215 300257.0823 177634.4781 247363.119 168138.6806 0 0 0 0 0 0 0 0 31746.60119 430350.6998 180020.689 138278.0996 189783.7 897191.8772 130521.2557 169619.7079 39993.80427 51009.83105 286650.0356 133617.1719 251449.2955 158156.9343 194798.5586 388862.2362 180229.8045 277555.1878 163019.1497 54003.14641 52705.12052 103081.2734 168797.7832 198412.7905 235101.9411 103181.9173 258722.4899 284519.7411 80649.4402 156084.7896 194063.2995 232177.1195 214075.7668 139328.1503 127394.0281 176512.1331 529787.6467 35941.21254 35381.521 0 0 0 0 503.111_179.2 C12403;C12407;C18778;C20562 104-1;104-2;8-D-Olivosyl-landomycin;Landomycin I;N-(78-Dihydropterin-6-yl)methyl-4-(beta-D-ribofuranosyl)aniline 5-phosphate M+Cl;M+Cl;M+Cl;M+Na-2H Multiple NA;NA;NA;NA 503.111 179.2 4;4;4;4 503.1296_42.4 804802.2628 724696.1239 310907.5807 321439.1846 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 414057.9444 471662.9261 871572.6822 402128.1398 697424.0482 598115.5536 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 845267.3103 769131.506 445124.5856 544553.0092 482993.7458 792005.0508 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 729820.1687 417388.6441 494564.0676 508709.3853 637262.6894 531319.1778 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 737884.6347 499156.9689 685814.9764 929704.3621 503.1296_42.4 C14129 SSR 125543 M+Na-2H Unique NA 503.1296 42.4 4 503.2247_186.7 0 0 0 0 0 0 0 88652.341 189942.8927 118069.027 237662.3122 94463.41067 274550.5006 111187.8875 109300.5062 315164.2054 207396.8682 176840.3961 213598.0521 148735.2651 291606.352 109398.1089 192213.2683 143679.504 0 0 79550.36896 489253.6235 111945.866 75831.08264 254062.8311 169750.108 179619.2551 260027.5731 187934.7688 88127.24435 194047.8432 383377.821 266845.523 224847.5805 70368.00076 202623.2353 98894.39579 176320.3428 0 0 0 0 0 772222.4725 0 0 0 0 332055.5216 350213.1056 207878.7113 85973.83995 0 170493.68 115607.0042 0 0 0 0 92382.93569 0 107628.1674 0 0 83128.23409 0 0 0 0 52604.95764 0 157393.7771 54667.37363 0 0 0 0 0 0 77307.85127 0 0 0 0 0 227288.9509 0 0 0 0 100288.3034 0 0 0 0 0 72199.9825 0 109453.5288 44572.90138 0 0 0 0 101212.1771 45037.94211 0 0 216590.369 141399.5079 0 0 128073.7108 0 0 0 0 0 251983.5083 408172.7471 188656.4342 0 0 125758.5159 0 238609.8645 0 0 0 0 0 0 215442.7803 0 0 0 0 0 69294.75955 0 0 0 0 0 45123.36011 0 0 0 0 0 0 0 239395.5524 0 209331.1206 0 0 33881.33482 0 142716.711 18008.5431 0 0 36847.43654 317277.5764 266410.5891 146311.8921 0 257092.726 130304.1136 122433.322 115446.9855 0 220417.894 169963.7669 85817.91168 122371.8395 161175.8898 268879.8504 0 0 0 0 134268.8768 0 503.2247_186.7 C06952;C09563;C10628;C14897 Cimetidine;Trilobolide;cis-Hinokiresinol;p-(34-Dihydro-6-methoxy-2-naphthyl)phenol 2M-H;M-H2O-H;2M-H;2M-H Multiple InChIKey=AQIXAKUUQRKLND-UHFFFAOYSA-N;NA;NA;NA 503.2247 186.7 4;4;4;4 503.2357_179.6 475492.5716 372111.4499 504150.8037 541567.6154 84774.26697 95995.19305 0 0 0 0 0 71476.22341 0 0 0 0 0 0 34577.20942 23423.3475 0 0 0 152635.0891 110700.0244 118756.7697 74841.28472 0 0 231257.6817 0 0 79645.88608 108538.0629 66308.69577 0 0 85456.13794 80465.31656 116480.0194 0 0 0 0 139992.7147 115967.8363 1014226.473 589475.7575 0 561178.4653 734656.0484 536469.797 81461.65086 70015.6568 0 0 82421.01739 0 0 0 0 0 196267.9421 0 0 0 0 40253.97525 0 0 0 0 75141.71466 75540.1401 47631.6611 0 99909.79733 46495.62435 0 0 0 0 0 0 0 0 0 149002.8018 0 0 189308.0787 0 90143.13156 104148.4848 414701.5454 753868.5426 517144.4155 430142.2481 0 492606.4674 62158.81583 0 0 0 0 0 0 0 0 263194.6496 0 0 0 0 0 0 0 131567.7121 0 0 0 69770.63014 198395.0658 0 0 0 0 99309.17828 406275.7747 0 0 0 62965.41992 0 0 0 0 0 0 0 0 51512.25599 452853.5784 285107.5647 766774.0643 378453.7514 141930.0141 274190.3392 24173.991 35895.82414 0 0 77115.54673 0 0 0 0 0 0 434417.5144 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 71108.32858 78729.64107 682734.0381 315938.8366 590568.2446 165162.4762 503.2357_179.6 C15628 SR 12813;GW 485801 M-H Unique NA 503.2357 179.6 3 503.2838_196.4 647015.5067 588966.8164 578695.2261 578667.8051 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187691.6721 0 0 0 0 0 0 0 0 0 0 0 630770.6481 632441.0713 0 247300.2972 588709.8018 627772.4901 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 650966.3132 658935.7453 380593.7756 371508.1213 337705.8372 587733.5259 0 0 0 379788.0199 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 678174.9838 624171.0594 479072.4708 467194.0601 554915.5721 491649.712 0 0 0 0 0 0 0 0 0 0 0 0 287143.1962 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 551143.1302 594805.4887 481087.3612 671012.6457 503.2838_196.4 - - - - - 503.2838 196.4 4 503.2942_203.3 3725665.663 3091797.369 2703063.573 2432951.595 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 191485.3131 0 0 0 0 0 0 0 0 0 3121305.854 2892346.535 2903888.319 2617667.738 3089486.353 3067855.47 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 409975.5105 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3596534.185 3457440.712 2697289.823 2438535.725 2752043.279 2653640.521 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398361.8714 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3388038.085 3327629.388 2873739.194 2234587.535 2105197.013 2277233.249 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3157062.566 3031977.531 3021352.446 4064783.368 503.2942_203.3 C02943 3-Oxoglycyrrhetinate M+Cl Unique NA 503.2942 203.3 4 503.3195_62.7 1037198.804 331148.4629 494255.4569 468971.5994 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33110.78936 0 0 0 0 0 0 0 0 0 0 0 0 0 0 556531.9453 471181.2202 1077298.934 451579.0385 625829.3959 749669.84 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 629225.6472 549878.9918 697480.9985 604558.6202 707227.3425 701702.0156 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 560806.9859 532184.2102 238168.6856 443246.144 448398.1257 462079.9313 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 481409.8491 277858.3715 465027.9534 1508622.212 503.3195_62.7 C10562;C17677 Eudesobovatol A;Eudesobovatol B M-H;M-H Multiple NA;NA 503.3195 62.7 3;3 503.4075_295.9 2767520.001 1373540.02 714264.991 653651.5667 0 0 0 0 87498.06359 0 0 0 0 0 0 0 0 0 0 75714.74423 0 0 0 105946.2471 0 0 0 0 0 0 0 0 0 296103.8779 0 0 0 0 0 0 80520.22317 79645.42017 0 0 0 0 2169034.676 1916839.658 1044754.746 198630.2562 883344.9001 890713.5692 0 0 0 0 0 9640.963423 0 0 0 0 995141.5615 0 0 0 0 5250.285728 0 0 0 0 0 0 962925.3963 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1892878.348 2202262.063 723151.5252 458266.7472 1011865.429 1030554.591 0 0 0 128914.0014 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2053372.186 1827090.413 1411017.732 414181.4111 797640.8483 620823.2557 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1450580.771 1800818.833 962434.1015 2982655.801 503.4075_295.9 - - - - - 503.4075 295.9 4 503.6263_25.6 16618294.24 6027215.009 2134258.105 1585194.15 9424829.05 9715270.301 20943957.94 20469499.39 10842476.07 16627182.26 13377872.25 16363881.16 12507338.96 18223570.39 17416757.64 19536564.94 15587251.45 15319906.26 20013401.81 18082821.25 17458554.09 18046184.5 10698991.11 17254864.07 12494662.8 12687030.83 15376160.78 17071047.77 21264498.77 14669577.36 16352668.72 18781726.5 15305863.41 19335221.95 19368459.69 8044512.206 19058937.26 18306692.41 19181275.35 17224290.15 22982604.58 16525292.39 19784173.77 19008739.66 11991023.8 10024138.25 2047229.362 2097022.173 3943465.613 0 0 0 8755274.851 12304728.13 19594632.18 15355141.59 18433101.55 15239225.47 16508060.42 14610370.98 17058017.57 16571323.49 19049078.34 18008645.19 18272384.58 12832390.67 13312243.54 14106230.2 15339279.27 16112488.86 16644428.79 17383564.02 13016065.86 11351458.77 16584553.1 17426413.81 14345776.84 14566611.49 17451452.28 13714391.35 22040082.86 17578012.46 18407346.97 18383260.03 17612936.63 13305114.42 19529425.85 15306919.32 18980793.88 20265839.78 17270925.36 18572308.11 12649957.39 17272910.45 0 0 0 1713377.212 2331486.565 2504402.358 13507462.61 6504116.678 16721970.71 15298319.57 16396436.01 17338893.94 20183524.76 22482966.41 22208553.11 7183981.485 18320605.71 13882692.69 15346975.69 16379253.73 16180107.85 16275550.03 18759949.52 15678843.13 15689159.36 16662457.8 15258925.3 12768799.35 19170276.64 17874668.02 17666282.41 18738928.87 18654283.59 19835276.15 16010931.86 13353908.24 21004668.38 18256960.72 16503536.68 18173785.95 19930919.55 17272609.2 19979046.14 19792770.76 18587076.47 17825847.91 10831471.57 11966352.7 2298519.539 4513190.874 1896418.184 1100689.331 2613989.117 3911651.887 15907001.23 11348219.84 18209175.18 15067860.16 14669785.51 15720679.7 16619060.37 17629308.4 18624177.85 13363997.38 14396008.58 19069327.44 19893076.58 19726959.88 11070857.79 14671791.97 12520737.86 19856749.74 17350941.99 10413536.18 13801306.39 18978214.77 16842638.71 14830546.74 13473051.3 13005882.37 15451715.37 18752464.37 21707700.99 15148919.19 23826438.35 16859026.09 13502366.78 19214887.44 20286305.58 16067163.36 25828057.46 19688787.41 16993400.35 1876041.047 2258638.916 2692028.433 17988594.3 503.6263_25.6 - - - - - 503.6263 25.6 4 503.6653_31.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 920728.4352 0 0 1036063.894 0 0 0 0 0 824729.9342 0 0 0 0 0 0 1038623.171 0 0 0 0 0 0 0 0 1229164.196 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2595214.812 0 1263860.444 0 0 1503133.346 0 0 0 1234735.287 0 0 0 0 0 1061647.827 0 0 0 0 0 0 0 0 0 0 1850849.804 1102865.813 0 1687897.263 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 1425476.497 0 0 0 1939273.899 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1231707.031 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1149552.669 0 2631296.516 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1242579.044 0 0 858906.0831 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 503.6653_31.7 - - - - - 503.6653 31.7 4 503.85_26.5 1067386.136 0 680657.7036 1317246.539 1845974.944 1690770.4 1881132.479 1293205.753 1520938.443 1459263.869 1298666.55 1399559.367 1453558.191 1337234.592 1342354.339 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4974807.94 1144968.128 979109.9859 568327.3545 0 2125669.03 0 1401671.599 699266.798 0 1104805.315 1364563.313 1557427.677 0 2230213.58 0 1469203.195 0 0 1952359.028 1921964.468 894365.2372 1177921.493 1420662.448 728881.1564 0 848273.742 1638640.638 943911.0448 1246665.155 0 757646.0094 0 0 1901107.249 0 3747035.632 0 985639.7077 0 0 0 0 0 0 0 0 2070142.181 0 921665.2281 0 0 0 911657.5405 849006.0068 3638584.633 2176237.78 580879.5404 3437782.527 0 1484631.203 1857550.718 1302342.711 0 1441771.087 933323.1612 0 699615.7496 1582400.871 4982540.513 2974493.01 729437.7579 924338.884 2034523.255 4606905.84 864482.2846 1770441.55 1147382.875 0 1040038.217 675937.4319 872582.5676 937174.5538 919056.592 0 0 0 0 0 1079030.186 1791667.202 0 0 0 0 973618.9008 0 0 0 1017256.849 1677045.55 0 1342419.039 4258875.708 0 1058339.597 1530193.985 2215906.489 1728991.541 1247739.525 970253.4196 1731799.701 0 0 1347429.215 4345546.198 0 1480397.687 4133864.489 2863914.255 797326.0543 2730565.148 0 731996.2558 2148403.784 0 634437.2817 1007069.208 0 490063.722 0 0 0 639062.7686 533520.1959 1478627.525 504.7601_24 - - - - - 504.7601 24 4 504.8385_26.2 3851365.046 0 1130840.042 1385540.244 4763234.822 5687726.251 5025742.461 3388063.141 4568114.478 6059145.041 4284627.018 6003282.303 5657086.91 5064136.197 4065832.519 3897331.01 1548687.443 3655923.999 4563680.278 5123487.664 3946447.274 5485608.27 5857502.115 7173657.484 5177287.654 5086369.919 5676825.918 2481148.706 6691141.531 5488549.677 5542136.412 6045843.805 4369288.877 4984597.394 4594316.345 5286769.579 4729656.256 7275023.678 5734203.812 6189058.92 4754960.921 6598144.958 5337764.516 6148529.623 6167469.329 4737487.555 1680275.191 1694310.007 0 0 1102247.614 648540.2116 5724473.772 5743928.602 6018282.328 5008670.523 5073876.21 6680120.475 4635565.937 6409977.341 6041311.017 5916494.763 6098484.964 5659034.122 4854439.356 4291019.634 5345148.067 5251884.97 3688970.859 5816475.616 4928938.405 3932870.165 4824784.186 5344309.947 4941254.775 4363665.49 4167420.58 4684056.602 5943679.625 5406231.268 5057842.717 5007712.09 4281835.109 5583398.946 4189372.743 7555530.856 5237263.768 4125370.928 4698602.654 4434474.44 4991733.385 3882396.738 5189191.793 4940103.841 781501.4848 1003113.602 0 0 1251877.768 1577699.637 5545008.897 6215705.623 4133919.055 5529371.622 5576412.681 5711825.981 5963986.943 5627094.819 6403219.462 4889355.746 3682314.26 4232772.958 5354471.975 4313739.089 5422520.725 4533544.093 5594379.683 4893826.457 4904700.397 7068707.402 5898223.904 5742026.87 5271107.098 5394802.742 823908.6503 2488355.658 5852058.958 4626791.297 5145691.977 3221632.119 4372702.747 4512278.991 4657585.182 5876262.982 5587767.285 5670845.172 5161786.676 6129163.428 5281103.869 4886867.558 6046126.741 6071369.916 1180914.042 826135.9065 0 0 288460.5326 246245.8864 6043310.974 5234707.563 4638982.167 6315823.457 5825293.554 5502039.305 5186806.654 5370009.079 6006088.969 5278293.147 4281327.807 6264976.643 6482361.118 5863355.946 5030080.205 5408846.629 5489781.262 4531002.704 4295241.973 6132371.116 5274268.317 4506669.031 2378866.555 4921184.887 4853977.835 3987072.97 6288092.21 5588826.686 5010423.649 4821059.02 4904097.844 4244471.385 6053531.761 5079071.797 5164416.186 5383143.915 5945912.192 5304924.231 4728899.762 435797.8582 0 0 4663550.208 504.8385_26.2 - - - - - 504.8385 26.2 4 504.8714_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 0 0 464270.8978 0 0 0 0 0 0 0 0 0 0 0 0 0 396644.5403 0 444442.8054 0 0 178167.4276 0 102434.6573 0 241903.4214 0 150218.9342 0 0 0 190153.0136 109089.7933 0 0 240864.5618 0 0 212796.7021 0 0 0 0 0 0 94068.76029 212276.806 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168759.2733 0 158852.6406 0 0 0 0 429184.9889 0 160868.0612 0 0 0 0 0 0 181187.2976 0 0 0 0 0 0 0 0 0 0 151411.785 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246093.208 425574.3055 319050.378 207979.3225 307362.9888 179741.8353 0 244872.5209 319275.8763 172272.1792 350218.1759 261557.84 284361.771 287797.556 272231.1677 0 0 0 0 504.8714_205 - - - - - 504.8714 205 4 504.89_32 0 3991685.437 2763292.534 2455678.498 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 1744627.607 1636643.158 4355606.476 5066629.246 1446936.377 1478735.16 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 1344702.754 4358178.479 5034550.87 3204975.13 1793773.362 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 1632973.895 1595088.827 4333937.123 4122859.543 2729839.652 2921172.498 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 913988.4885 2269351.82 4837961.438 0 504.89_32 - - - - - 504.89 32 4 504.9481_44.6 0 0 0 0 0 0 0 0 710593.3333 330383.3011 0 0 0 0 0 0 0 0 0 0 0 729578.7369 180882.9565 0 0 0 592907.2094 0 0 0 770131.023 0 0 0 230227.3875 358143.909 643936.4431 337709.1763 0 0 1014477.853 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 557940.9652 0 0 66496.27045 534248.6318 1083289.089 662193.851 0 582591.4405 0 682950.3483 0 0 338621.3213 0 0 0 14395.22345 558991.134 328345.8066 0 0 863840.9616 0 0 0 577214.944 0 0 747545.113 239604.237 646378.6689 580791.2522 0 0 0 0 0 0 0 0 0 0 0 0 587072.173 0 457340.8527 979425.671 936300.7902 417950.84 0 322266.8808 0 0 764148.3787 0 432202.0677 83511.54207 0 0 874825.7903 0 0 0 854809.8081 0 0 0 441043.3396 303569.3083 537417.4226 0 441209.3793 144552.6522 285744.2984 580186.9921 0 754388.9347 0 471179.8851 196419.5569 691867.1332 0 0 0 0 0 0 0 0 0 0 0 0 247321.0689 0 0 944495.2222 0 258725.2803 0 416233.4837 0 325234.5668 0 305537.6787 481833.2002 0 0 0 0 0 0 637657.3054 373927.4316 0 0 0 0 832893.7704 345649.4061 0 0 226347.479 486658.3607 491742.2479 683241.9392 0 0 0 0 0 0 504.9481_44.6 C00075 UTP;Uridine 5-triphosphate;Uridine triphosphate M+Na-2H Unique InChIKey=PGAVKCOVUIYSFO-XVFCMESISA-N 504.9481 44.6 4 505.0245_186.3 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 173440.769 0 0 0 0 0 152020.2823 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159502.8237 0 131605.9965 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 68739.07781 110254.4111 0 0 388828.7293 356466.4413 229009.2065 122737.5686 58196.48657 52170.61933 124251.924 21898.09416 0 95291.16851 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 42698.67196 0 0 0 0 0 0 0 0 0 0 151865.3778 116078.9431 0 318630.967 242250.9498 308868.1659 266196.8411 86960.30072 47396.40594 0 0 0 444382.5986 630054.2545 0 0 0 0 0 0 0 0 0 0 0 92729.69332 0 80790.66889 66122.76885 50004.46631 141374.8673 106541.354 54185.75801 127936.8045 130833.8921 122625.5805 136870.0076 170988.8522 48362.61811 0 77656.90732 0 0 0 0 107284.058 254683.7678 505.0245_186.3 C19273 N-4-(5-Nitro-2-furyl)-2-thiazolylacetamide;Furothiazole 2M-H Unique NA 505.0245 186.3 4 505.19_204 389239.4244 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 65159.44765 0 0 120705.5376 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232891.8653 0 0 56865.39548 241859.6414 0 0 0 0 0 0 158807.2588 0 0 106766.2384 202369.1844 0 0 0 0 0 0 0 0 0 0 0 0 0 106125.0336 196157.5383 0 204961.0739 68694.35098 101611.954 78138.48529 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236477.3568 338243.8229 0 0 0 138404.167 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163293.6775 207059.7271 0 0 0 0 0 0 0 356938.5416 0 0 0 0 0 0 0 0 0 164775.24 0 0 67215.90972 0 0 0 0 214309.222 129524.9046 118302.7792 124017.1794 98132.42484 203134.646 140247.9968 0 145187.954 107658.3083 63573.43861 0 0 146335.4949 121658.5417 113862.5613 92874.92244 0 143528.9043 312470.4521 0 0 0 0 505.19_204 C09829 Piperaduncin B M-H Unique NA 505.19 204 3 505.2079_272.7 0 0 0 0 0 0 31565.83145 178315.0566 400622.1171 661288.4706 610340.6939 359281.3527 390786.94 370201.2985 436302.5527 815889.6776 327913.7154 383552.2296 354486.3863 547724.538 389572.9801 269651.7428 786160.7986 268515.5167 900769.6476 388796.5187 281379.9003 149699.4121 662491.92 481555.4036 183812.0351 310005.3985 416807.811 542121.5789 479368.7868 39214.17286 525839.1011 339621.5089 1182732.851 605633.5338 431224.2415 301091.4207 335374.401 615202.2266 864272.4604 1258571.623 0 0 0 0 0 0 0 0 0 0 165250.5228 433675.3558 323846.3621 405767.4715 615143.2332 1190288.276 785000.6328 521339.0172 139317.4724 730040.7964 310319.0062 285803.7044 1069120.645 407447.7953 334650.5842 346000.8523 1163720.077 799525.065 508414.2833 274859.9153 616370.1614 406759.0282 341694.3818 342409.3671 604407.6119 287020.3818 528523.7618 602495.0707 350273.0224 311409.5214 515080.7769 540835.2288 798203.1209 227796.4576 172182.3515 891433.1014 670207.1535 854581.1002 0 0 0 0 0 0 0 0 0 0 142014.1912 215692.2572 0 317587.6905 470048.7713 406859.7557 418337.8709 377630.7929 310428.6186 527810.1509 1492396.475 367280.7461 395588.2367 531825.601 449461.3318 524489.3375 1180169.364 1200111.429 628167.7605 491987.6779 325749.1929 567927.9908 509176.4007 369962.2953 356394.1604 420632.9593 284772.5088 257731.7085 392843.6775 445629.1834 316247.4887 692610.1005 414437.7481 468661.7894 235450.6389 290465.932 863969.1912 722951.0928 0 0 0 0 0 0 0 0 0 191020.0699 216907.0461 244761.4611 285290.8877 373341.4773 292923.078 316882.441 437612.3828 455100.0597 359019.0222 502892.5936 454563.8012 472973.0276 343401.0722 301110.2819 460738.878 523007.8445 558215.2064 407928.9929 364536.0478 440578.4759 410934.4486 436651.239 365138.7598 444436.4807 589816.2531 412226.2388 1754919.352 374979.659 428897.7191 503780.8007 389555.6559 365471.2586 440085.0532 566607.3278 510790.1346 0 0 0 0 505.2079_272.7 C01593 Limonoate M-H Unique NA 505.2079 272.7 3 505.3095_201.7 8874960.777 10516968.79 9767795.576 10389825.05 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 12504053.45 11788691.03 11258494.03 8413205.394 10899945.15 10758955.18 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 12786897.19 12019985.89 8817696.965 7378836.578 9531877.788 9220228.618 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 12534557.13 11707568.38 8940507.554 6680027.144 7768918.685 7782799.983 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 11835633.43 11490169.57 10102252.42 10401236.66 505.3095_201.7 C02283;C03930;C08950;C11207;C11604 Glycyrrhetinate;Enoxolone;Glycyrrhetinic acid;3alpha-Hydroxyglycyrrhetinate;Gypsogenin;Fenapanil;Phenapronil;Sisthane;N-tert-Butyloxycarbonyl-deacetyl-leupeptin;N-t-Boc-deacetyl-leupeptin M+Cl;M+Cl;M+Cl;2M-H;M+Na-2H Multiple InChIKey=MPDGHEJMBKOTSU-WFJWTYAKSA-N;NA;NA;NA;NA 505.3095 201.7 4;4;4;4;4 505.3324_203.8 4475146.664 2966759.388 2078974.873 1954101.728 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 0 154516.7944 0 0 0 0 0 0 0 0 0 0 0 2671871.24 2727094.677 2475751.768 1036074.652 2142037.383 2101022.68 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 3824964.234 3504311.528 1407078.404 2043020.026 2117436.649 1790425.954 0 0 0 0 0 0 0 0 0 58776.80859 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 68809.25421 0 0 0 0 0 0 0 352974.8471 0 0 0 271175.3907 0 0 0 3851671.045 3744923.81 3460063.681 2373476.009 2001330 1858771.581 0 613531.4801 0 0 506083.9866 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363285.1208 0 0 0 0 0 0 0 0 397515.1541 365808.1332 0 415303.405 0 0 442383.0683 380394.1542 0 363641.0836 3794960.647 3606469.456 4181222.633 3846355.238 505.3324_203.8 C13044;C20355 Tricaprilin;Trioctanoylglycerol;Glyceryl tri(2-ethylhexanoate) M+Cl;M+Cl Multiple InChIKey=VLPFTAMPNXLGLX-UHFFFAOYSA-N;NA 505.3324 203.8 4;4 505.4233_219.4 2044630.676 1208417.142 2073576.914 2031387.69 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 1329151.286 1228116.648 0 0 1369789.677 1167364.479 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 2281012.951 2143747.612 458517.092 175279.6587 904672.9163 897497.4037 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1737043.789 1596753.556 541156.6363 694531.6654 1078174.14 1087928.076 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1550921.144 1486263.403 860484.0144 1281671.14 505.4233_219.4 - - - - - 505.4233 219.4 4 505.4349_297.6 0 0 0 0 0 0 120461.0272 601051.1136 158303.41 179208.9906 161039.9749 152939.4859 155116.5908 150124.3746 125306.9545 144985.5776 122788.5089 145534.5258 188487.3823 152120.1515 213854.0425 159103.4728 189714.3398 145268.8115 169671.3086 157945.4258 206795.9709 151054.3746 388407.2893 144837.8288 148241.3073 150394.1768 149872.3841 143995.135 156718.4683 291143.0216 143232.4475 174918.4353 145092.4473 209697.8042 172754.178 317535.1637 200411.2368 142760.5856 246619.239 195878.3267 0 0 0 0 0 0 181329.1771 0 112264.5123 138635.0296 156252.0855 271918.9218 185737.0695 253065.2143 195917.5679 228300.167 185384.0454 110978.3434 120501.4571 98351.00801 109217.9184 91781.00297 244047.5184 107085.6869 124020.813 111038.1057 194627.5572 138825.415 170357.2559 117585.0596 496902.8559 374402.6338 103960.5484 98163.18381 84899.80737 97194.39514 197154.6464 100467.4452 177389.5646 124505.5275 104807.0379 211159.5015 304590.0872 243449.4691 114401.4394 408520.0455 348265.1893 238726.1174 0 0 0 0 0 0 75964.1568 87835.57461 409441.4929 71095.13465 0 0 0 0 82846.09745 0 149180.5927 0 0 657175.0711 0 0 0 168387.506 464334.446 366803.5044 230285.6625 200919.3464 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319159.5663 224604.3411 0 0 0 0 0 0 0 65677.39719 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342048.3484 334356.6306 0 0 0 0 0 0 0 0 0 0 0 0 0 594957.933 0 0 258968.8074 378604.3206 0 0 0 0 505.4349_297.6 - - - - - 505.4349 297.6 4 505.6239_28.1 2543976.701 0 0 0 1098118.564 1551586.509 7963074.26 8673643.4 2260494.332 5355821.261 5642036.708 4854571.887 4494912.104 7697014.006 5768248.272 4657228.605 5845500.983 4420214.293 7641983.29 6940754.132 6043160.242 8864779.209 540448.0435 4670190.37 2432630.5 1665201.077 2691195.484 2881013.21 8624142.104 6350207.253 8141340.17 5422264.818 6590201.974 6689932.086 7900813.774 1524025.891 5724911.714 6140727.648 6306282.488 6777473.044 9296779.935 6251229.562 6623015.069 7173474.327 2728103.822 1019151.706 0 0 4043415.058 0 514611.8779 0 1503423.683 2585950.207 6468205.657 5250716.309 5790529.334 6293461.222 4720054.477 1785479.911 3199229.159 7540422.356 7619648.251 9457275.881 7235660.196 7847797.111 8092442.165 4276260.226 1882775.856 3571212.623 6164316.958 7472401.085 3506686.213 1318131.33 5745810.413 7563816.152 5693870.789 4304596.411 6294067.802 4930165.123 9924274.943 5268613.292 4714684.332 6412852.116 4181948.071 6755758.359 6138437.912 8986883.901 4894536.772 2507282.122 5806373.903 4979972.066 1192668.88 3349664.34 239492.877 0 1656577.467 252954.9147 387126.4822 408365.7655 2345126.403 1598845.513 7716099.271 7362059.932 5160062.4 4178146.404 8257862.638 7272507.056 8817222.514 1068663.846 5836496.702 6112510.66 8140572.366 5655471.702 3173069.929 4918175.215 7166687.154 4924480.85 4269114.453 5692243.81 4816724.172 3141252.226 3228312.644 7798911.249 5703677.501 7584466.414 5912958.251 6441705.594 4292428.134 3424192.094 5355848.695 6446449.021 7545460.54 9125989.943 5521377.547 5969269.812 6883637.902 6337649.465 7081831.614 7386440.186 3104635.593 1791698.894 303195.0249 368817.1917 239420.6978 0 5668749.955 948358.8149 5471858.781 2291931.146 7213981.782 3026427.728 2490602.123 5062430.344 2322848.174 6341666.929 9326171.905 2089515.994 5666272.339 5797753.8 8899725.828 5949060.53 5092536.88 4670634.101 4627865.98 3681400.214 6481134.269 3677810.514 2917305.658 9441048.996 3724728.389 3907842.216 3423599.827 3379973.736 4440366.674 6425671.128 4874009.538 3345649.903 9779257.195 4856827.393 3780600.119 8630287.67 9705929.144 5380397.328 10524409.53 3142495.479 3420406.345 959071.7426 958840.3648 1271688.449 7473248.677 505.6239_28.1 - - - - - 505.6239 28.1 4 505.8096_150.7 0 145576.6384 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 95692.65906 65040.58689 0 0 0 0 0 0 0 0 0 0 0 159980.2716 339347.714 0 0 0 285718.2642 0 0 152620.6988 0 0 0 0 0 140576.7231 0 0 171846.0898 0 0 0 287838.1194 0 55759.06949 0 0 0 75001.29421 110821.1951 0 0 0 0 89984.97079 185883.066 0 0 0 117250.9014 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180163.217 0 71875.72877 182754.2261 0 0 60138.76944 216647.1448 0 118668.2262 0 0 0 0 0 0 0 111952.9179 0 272493.4276 0 0 89530.68551 0 192602.9763 78085.80538 0 228611.6679 139319.3828 0 119464.029 0 0 0 0 0 0 82844.03214 0 0 0 0 0 0 0 0 173934.0464 0 0 0 0 280021.9153 163794.795 0 0 0 123387.6063 0 0 0 244726.0587 0 0 0 0 0 0 0 0 0 0 87441.81846 118608.1154 223180.9862 0 0 0 121893.2351 117975.3735 111231.7951 0 0 0 0 505.8096_150.7 - - - - - 505.8096 150.7 4 506.2095_231.1 0 0 0 0 0 0 403951.8695 208657.2647 140216.9858 339056.1821 280939.6705 132806.6607 112267.8068 172193.1379 253917.8399 163337.8951 264079.9225 322437.8476 153256.4322 360602.1133 152057.3821 99315.21585 331337.6316 223605.5256 151391.9361 123547.4289 84903.89951 208951.2369 152942.8619 233570.5133 143142.0087 135506.7503 176404.0662 134694.3182 129995.218 457006.2699 104930.5292 129741.7784 297243.0984 94143.53314 272854.5456 82977.49113 190478.6508 349615.1271 321863.2657 253158.4118 0 0 0 0 0 0 0 0 0 0 64550.00318 94433.34919 215592.2994 432129.3485 271349.3488 333496.6299 190833.9114 0 0 285345.6084 140994.9864 91359.20266 102926.4855 283830.1134 123417.163 141661.0805 298435.143 0 300633.9511 110180.2856 148607.9891 353282.8518 305146.2159 215704.7682 121869.1916 302748.1897 148630.6572 279768.8136 193843.5409 239246.4882 366334.025 414122.5744 375696.8326 389203.5479 241764.1758 292886.2475 309378.8344 331829.2149 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122014.462 46276.50863 190342.6012 144133.2507 188475.4827 82140.38268 203118.4648 131883.9933 99909.00516 161737.8921 312219.9132 305172.0574 70644.3719 424514.7721 224432.9016 218458.0334 199607.3132 327681.4678 354460.387 237403.8538 347360.5371 121066.5711 290501.7451 257474.878 0 0 428891.8241 243589.3644 416896.5374 383342.1754 214950.4369 222092.7263 226219.8071 183188.3132 0 0 0 0 0 0 0 0 0 0 0 0 0 299576.6394 0 0 0 160633.2171 233069.1901 241705.1825 129735.1865 196611.0168 293089.3673 235489.6901 125980.9004 185149.2851 265615.3154 247899.2079 237651.169 210453.9598 100122.3378 208537.4269 222341.7902 167847.7327 238877.823 107815.7082 146940.7452 188003.9846 149601.432 0 183289.7611 161515.9948 204062.479 363743.7859 135076.2044 0 0 0 0 506.2095_231.1 - - - - - 506.2095 231.1 4 506.2404_300.5 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 169585.1008 184109.8705 0 0 0 0 0 591532.0807 0 0 0 0 103825.152 0 123565.0072 0 126731.6113 0 0 166817.9151 0 199150.8978 0 0 0 165604.355 0 141618.3461 523011.7898 0 159689.2296 0 0 0 0 0 0 0 0 67317.71095 85692.4856 94332.97731 459662.8556 88431.22606 132947.48 312315.1435 108680.4625 152581.2949 288205.6699 106714.1957 126963.76 130603.5011 238586.5323 144569.3397 324851.7747 338555.6411 226236.4621 0 0 218348.1158 181188.7226 163224.1197 221882.2812 346948.915 174778.765 731525.7156 136377.709 111089.3606 154017.3877 188644.6017 195753.9169 558776.8661 293393.4732 456601.1582 214043.1161 340157.3108 442319.5759 433781.0533 361103.2817 0 0 106046.1502 0 0 0 0 0 0 0 0 0 0 0 172467.3853 80946.87869 114851.8265 92110.91653 0 0 178731.4783 80678.95229 349425.7688 245738.0326 124421.2207 324263.452 355915.5416 0 131736.4433 156564.2898 212501.3685 593613.5407 580600.0664 266537.1328 190247.7168 148806.6822 595217.159 648324.8123 223130.8669 623962.7725 924618.2224 275118.2201 100843.0407 479270.6955 392134.2003 0 0 0 0 506.2404_300.5 - - - - - 506.2404 300.5 4 506.2624_56 4409301.898 7627463.367 4313875.164 4488859.983 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1451518.956 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4716639.815 4418823.179 8473266.86 7381731.134 4199371.994 4415065.631 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 0 0 0 4472327.788 3874283.668 6784740.917 7277579.839 3795478.197 3826195.713 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 0 0 3130732.451 2549784.688 6137446.795 6541426.774 3310383.093 3676866.717 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 3453691.492 3201158.667 6863984.702 5125340.913 506.2624_56 C12154 Epothilone B;Patupilone M-H Unique NA 506.2624 56 2 506.3124_206.4 896072.5261 937063.9289 809860.768 828576.847 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 1060406.874 860112.1365 762089.1706 519494.2355 866251.3867 831538.0253 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1224383.532 945695.2376 661439.2573 485277.1051 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0 0 2247152.246 2465953.568 3695874.893 2794770.435 3861952.976 2876901.998 3318225.225 3823196.672 3515203.509 3413152.553 4388967.601 2678178.838 2620724.199 2561436.39 2458255.045 3176987.983 2654246.664 3483454.032 2703317.816 2985067.348 2375324.885 2786283.61 2964827.646 3337588.332 2797796.947 2787233.453 3410265.805 3349870.176 3062773.171 3212062.901 3094773.669 3366292.291 2817187.769 5509333.455 2745070.937 3492971.075 2674416.286 3419918.653 3513018.75 3114871.232 2978362.618 2960401.114 0 0 0 0 0 0 2897465.879 2535157.76 3930205.422 3622383.973 3304143.548 3617605.093 3092135.576 3856902.923 3340291.16 3037627.267 2696644.332 2355998.598 3457952.751 2380919.031 3485074.189 1926618.81 3476570.948 2789906.62 2945269.112 3614628.345 2630856.552 2614464.966 2893306.943 3264037.158 1939778.314 2452253.141 3407997.921 2887823.005 4097953.478 2299741.171 4781123.896 2257484.987 3380119.133 3449582.948 4448783.41 2951741.212 3655057.871 3402725.681 4073151.696 2212753.711 3487098.839 2992218.704 697989.8748 1057594.433 0 0 1083142.524 828131.1086 1874381.367 2006525.518 3666118.29 3083804.156 2010934.318 3103726.984 3606565.116 3099524.373 3585695.381 3573437.384 2691448.909 3444051.543 4268441.896 4594595.752 3738854.218 3275394.315 3187679.214 3170401.666 2494270.795 2794070.87 2441053.46 2897685.015 1557561.4 4057185.914 2185263.542 3282540.904 3185736.866 2962596.503 3535930.494 3218586.747 4127996.595 2506249.313 3831116.23 3383814.655 2558426.255 3625405.532 4324641.971 2880893.787 3001320.007 696981.4219 0 0 1801675.407 506.831_24.9 - - - - - 506.831 24.9 4 506.8411_226.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131625.0777 208217.5099 0 0 505507.1481 235351.1832 0 292626.0939 0 0 0 0 0 0 0 0 0 0 0 215141.6424 0 200750.8249 0 0 0 178114.9287 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266391.0607 152155.0859 221589.5003 408367.9674 549059.7462 0 615488.5959 204931.8671 286222.5139 323683.6175 100619.0474 271052.6203 412690.231 273940.2579 0 261922.456 394691.0134 200455.8338 0 104928.4968 217815.4589 221055.2066 0 83250.69387 121143.021 244955.7978 131338.43 119474.212 0 139660.7467 281694.4813 139049.3825 265084.0189 368202.1526 454388.3563 291096.7139 212661.9479 0 0 0 0 0 0 0 0 0 0 0 166344.7413 107204.7125 260565.7738 134230.4269 175185.3905 235281.1003 293369.4924 36196.26592 67150.80912 0 229705.1564 216519.3787 275141.8008 420122.4308 268348.6968 569126.369 563027.6516 315322.2918 125989.1313 183252.4897 103497.6888 274442.6165 141420.4549 0 314794.5359 0 0 116453.5421 318246.5391 0 278323.8366 201999.8179 343609.2689 0 356669.1971 550234.9228 450901.3014 0 0 0 0 0 0 0 0 0 0 0 0 0 218264.8089 0 78732.21851 139062.4137 134064.0866 0 63550.18006 269621.8873 186249.2861 286493.4683 343040.5901 271902.201 220600.075 349395.3202 443691.7755 214559.9843 249149.7676 364832.6606 250314.8654 407434.2386 362112.4546 179400.6707 231284.1123 610564.4233 183620.6215 329343.9075 258136.9994 239919.7043 260175.3039 353191.8234 426428.5396 208499.0638 0 0 0 0 506.8411_226.6 - - - - - 506.8411 226.6 4 506.9868_143.7 754043.3707 720430.28 454438.708 451995.3851 468322.7597 450145.7477 2432518.413 1343974.313 1742626.444 1379979.547 1508136.796 1113060.085 1089837.514 1083603.817 1195510.205 1012722.375 1074422.164 1120876.262 1231399.517 1361535.888 1305572.586 1350039.629 1990834.32 1522124.487 400815.3455 409375.4202 1889861.469 152233.8564 1110484.463 1047709.131 1049007.307 1063616.832 1055343.62 1121957.691 956020.0369 1011709.271 1429002.87 1181914.552 1168939.965 1517322.032 1603623.43 1400785.408 1347401.311 1173334.773 721544.208 708150.7145 460489.9497 451097.1799 768423.0986 701404.3985 392573.4159 398032.043 627313.2529 672472.5481 1521835.489 1647927.804 1410162.062 1325230.556 1277682.76 1814729.421 1917829.029 1436750.477 1449380.242 1232659.648 1008209.38 1198525.625 1173306.937 1189210.188 1197638.668 1342569.725 1371560.443 1439356.704 529690.5799 528634.9073 1492282.572 1610658.168 1368343.852 1596904.005 1584759.827 1352749.585 1756916.983 1531016.292 1225748.908 1323466.22 1205520.723 1536078.901 1220883.181 1138784.641 930767.2906 767945.5699 772048.2717 712295.7397 223892.8251 228250.9953 319402.463 353056.392 605437.0583 2052579.059 1112604.811 1095613.108 923434.4317 916145.0671 1242523.968 1228968.611 1001545.132 972507.9078 854733.0855 1108021.405 761088.6928 996688.7805 831800.1597 1479635.274 679946.5729 817924.1779 840538.5524 1154134.635 1029997.079 705139.7615 762754.6951 604911.5157 861075.7794 844596.1076 774771.1944 903029.8769 1059997.559 1028219.826 1266348.976 1057930.085 520022.7909 901303.7576 520384.1842 891584.144 883963.0991 861269.9505 2369299.846 1356945.365 1926624.864 1930846.877 1516699.852 1303506.838 218491.5781 185622.0646 1013417.904 995055.9463 1970556.605 746900.088 509296.736 536455.3867 652201.5534 628298.3129 1459386.891 1340190.614 1203265.767 1120770.965 1128786.555 1021079.691 1069070.888 882115.0646 917987.3984 908873.4975 1881275.175 1332241.172 1558457.453 1460744.387 1625783.499 1220262.545 1227417.375 576658.9764 581678.7567 985518.1297 939707.7458 1008197.419 1284386.848 1243790.945 772119.2215 1165907.385 797151.1429 2221622.605 2425884.731 1543455.939 1120830.04 1259578.333 1316701.736 1419073.055 1077131.409 106178.3376 147819.7161 427277.4525 484760.3026 797297.5843 1402786.434 506.9868_143.7 - - - - - 506.9868 143.7 4 507.1051_62.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262858.4922 0 0 370743.0412 0 0 0 0 0 0 880096.0953 440806.3817 312161.4946 434513.4275 794960.0995 234615.8185 370041.9223 509479.9322 0 0 0 0 439190.354 0 0 0 0 0 0 0 0 0 0 0 0 0 752236.3332 0 0 0 0 0 0 0 0 0 0 0 152028.7047 0 162410.3928 0 1462653.957 49099.41041 0 0 0 758707.5137 0 0 0 0 0 0 1457323.164 430379.5422 0 0 0 0 0 183539.6422 39289.82025 0 0 0 0 0 0 0 0 0 0 0 0 0 371813.2352 288073.0013 1556336.576 321063.3767 255613.8343 0 128876.8548 0 243485.5492 179525.5307 0 79933.68857 0 88712.24757 0 0 0 0 0 0 0 0 244582.9907 0 569967.5817 0 338326.6762 1522664.84 0 0 119148.7365 0 523116.8186 0 277430.3485 215168.0564 0 0 0 0 0 0 0 0 0 0 0 0 0 1548687.529 0 0 0 0 256514.6848 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 507.1051_62.8 C08644;C10028;C10121;C10200;C10208;C10291;C10315;C10327;C10329;C10402;C11462;C12123;C14344 Hispidol;Chrysin;57-Dihydroxyflavone;Primetin;58-Dihydroxyflavone;Anhydroglycinol;39-Dihydroxypterocarpen;Daidzein;Alizarin 2-methyl ether;1-Hydroxy-2-methoxyanthraquinone;Chrysophanol;Chrysophanic acid;18-Dihydroxy-3-methylanthraquinone;Digiferrugineol;1-Hydroxy-2-hydroxymethylanthraquinone;14-Dihydroxy-2-methylanthraquinone;Rubiadin;3-Hydroxy-L-tyrosyl-AMP;34-Dihydroxy-L-phenylalanyl-AMP;74-Dihydroxyflavone;46-Dihydroxyflavone 2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;M-H2O-H;2M-H;2M-H Multiple InChIKey=KEZLDSPIRVZOKZ-AUWJEWJLSA-N;InChIKey=RTIXKCRFFJGDFG-UHFFFAOYSA-N;NA;NA;InChIKey=ZQSIJRDFPHDXIC-UHFFFAOYSA-N;NA;InChIKey=LQGUBLBATBMXHT-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA 507.1051 62.8 4;4;4;4;4;4;4;4;4;4;4;4;4 507.1177_234.4 1736546.047 1559173.359 3348572.173 2460154.883 5359339.517 3452685.488 6783645.371 846015.7842 827868.9262 917592.3009 1077628.744 8796874.063 962440.2778 876211.6253 5770181.688 944291.5918 7014210.854 991763.6135 886759.2515 2801023.22 798987.458 1035774.079 870449.0682 6106683.581 2335294.169 2047351.991 927599.6058 1040613.468 743510.8981 1169690.987 2148997.168 938951.5769 745228.7491 850026.5407 980191.4921 849004.9181 3301813.616 844487.79 1062262.621 1104372.692 722126.8127 1008917.053 838036.0555 915734.7341 602928.8959 653385.8732 1364428.647 1689107.714 1904543.416 1025940.58 910240.2375 700100.8629 3727564.348 3227008.058 2507578.067 2481842.669 1554906.548 1798022.165 1574184.833 7499678.247 1013745.352 1670560.653 753937.5905 1914038.369 983068.2864 1430451.073 10661029.15 1394429.492 881364.1351 1036923.22 1464464.776 1830287.5 4242163.067 2958156.465 1198675.284 1840286.43 1159914.69 1245976.006 1534656.113 1001991.696 1267651.722 787186.3465 1610880.33 1215758.428 2340695.338 1581398.512 1248425.455 1780428.671 1021067.112 1042439.393 980329.273 1571837.107 752381.3985 1786806.023 3961719.651 3385503.245 3477854.061 2125090.096 2001320.596 3374702.157 3704093.853 5099339.723 2608030.927 2360193.654 1466647.668 4625060.456 539020.9237 1795809.837 1124136.943 672610.7066 543209.4994 1293433.571 4593266.09 582365.6129 343916.1832 1202779.599 791505.2696 1133501.501 527793.5451 261012.0465 5069938.75 5481203.655 331684.7662 896690.3557 1211078.024 1282914.453 622260.7563 1007307.007 533916.461 683009.2407 410108.707 799023.0838 1656220.772 1329200.293 1216612.155 629578.4281 1368945.468 1052994.36 1383989.967 1045018.048 317698.6381 803848.1233 9050596.935 11406306.76 4519097.532 939868.3861 2048920.405 1462891.992 1857399.8 2531139.218 1336796.15 3534631.851 4707497.37 925602.4871 692378.854 739614.1558 869347.584 1024029.817 4078332.476 2592204.439 888150.325 356518.6075 684658.7733 663068.9765 534921.3001 4207136.546 829078.2634 2507906.78 2157577.824 644889.7196 556920.0351 655780.5386 865290.3451 9745399.026 5686432.023 1843610.698 3193106.164 682844.9548 675948.8732 5380853.361 913872.3625 3827196.174 625003.7897 732381.3315 736155.4005 294971.9975 600209.0701 3569963.299 4677983.661 3441303.876 1978550.117 507.1177_234.4 - - - - - 507.1177 234.4 4 507.1721_252.6 0 0 0 0 0 0 0 0 0 0 0 0 960343.7366 0 0 0 583800.5716 0 0 0 216930.1335 0 0 0 534990.5993 157456.564 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 218745.6001 0 0 259320.3532 0 1358123.914 975789.5925 633232.8679 792661.7035 484664.7472 476958.5009 264888.3714 547309.0497 417668.603 689025.1803 863147.153 316224.8201 209830.9402 338566.4136 416997.377 375438.2973 379740.9745 335678.6413 335419.8804 238267.7342 188275.8075 255460.8472 376660.6841 222501.2567 212198.4304 531423.0246 204026.2419 341702.5964 246510.4783 478713.5902 539903.3111 0 0 0 0 0 0 0 0 0 0 1225483.887 0 0 584793.9758 306789.4715 232187.9942 322536.5048 0 250700.7476 255442.4784 0 415045.5066 296560.4766 372850.9028 337358.3223 260316.2411 655474.5369 799987.5475 311649.0051 474663.0219 173086.8592 0 0 373929.3285 0 239035.7821 434519.0483 282949.4475 559069.1059 695465.6315 239596.6694 438495.2259 451786.4335 439567.8607 436048.1692 380856.8649 541977.7632 543528.3931 0 0 0 0 0 0 0 0 0 0 0 241613.2885 251344.2118 0 462705.1179 236753.0441 296339.0726 252187.5945 0 48417.49214 260766.4224 676533.2061 383161.7915 353142.0103 0 694249.639 633350.1428 0 440717.0812 453718.6309 806596.5571 414924.6476 394175.2393 687070.4521 0 1006833.735 519045.5264 679455.7213 393836.6629 555855.0058 386091.323 660491.6649 482177.0389 791240.4442 928872.291 0 0 0 0 507.1721_252.6 - - - - - 507.1721 252.6 4 507.2097_91.1 704382.7316 242013.8397 156783.4481 118047.4082 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165619.1178 150473.5606 303832.6055 259968.5022 370815.1886 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332079.1916 283179.0608 218608.383 233811.2487 224427.3414 190237.3476 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176129.321 234818.8338 194907.1268 0 268594.0629 237816.3467 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188743.0501 354968.7096 270729.8818 957324.1444 507.2097_91.1 C07846 Thiamylal;5-Allyl-5-(1-methylbutyl)-2-thiobarbituric acid 2M-H Unique InChIKey=XLOMZPUITCYLMJ-UHFFFAOYSA-N 507.2097 91.1 4 507.2205_59.8 303948.1688 1136246.474 943234.8036 915961.9227 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 908669.1993 949973.0584 1227971.808 819010.7341 787094.9874 806992.8938 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31241.48576 746258.0666 717054.4591 752022.3209 1099630.31 925057.7157 1040220.068 0 0 0 0 0 0 0 0 0 0 248232.4359 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146180.3039 847452.05 825078.8375 975075.4021 633307.7429 643451.0011 680192.148 0 0 0 0 0 266650.6197 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199277.4831 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 667897.5664 687912.851 657338.5987 2033011.034 507.2205_59.8 C12695 Difluprednate M-H Unique InChIKey=WYQPLTPSGFELIB-JTQPXKBDSA-N 507.2205 59.8 3 507.2679_56 829618.2799 1888217.956 975323.496 1025591.686 0 0 0 0 0 0 0 0 0 0 0 0 136695.6784 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 994151.2441 1079846.619 2079493.269 1782943.482 981391.8116 1109035.226 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 1021662.388 965724.7083 1619706.214 1646503.678 1131438.463 1028326.077 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 926694.8152 887176.2058 1518908.857 1620483.706 1079752.551 1116141.582 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 1062882.042 1061879.207 1638989.614 1213603.681 507.2679_56 C12154 Epothilone B;Patupilone M_[-0] Unique NA 507.2679 56 2 507.2683_171.5 1363541.826 2245159.293 1606372.842 1777322.224 0 0 0 0 0 0 0 0 0 0 0 0 328695.2249 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1743298.145 1700474.136 2361924.034 1793756.175 1978568.921 2053641.043 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 1384004.602 1962875.616 1711399.385 1619856.075 1765565.851 1807593.348 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 1620481.772 1981985.02 1647300.453 1822861.175 1721075.992 1827009.508 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 1788376.392 1733007.754 1550418.161 2441967.977 507.2683_171.5 C08176 Hydrocortisone cypionate M+Na-2H Unique NA 507.2683 171.5 4 507.3147_228.4 0 0 943744.6789 725865.4141 216500.9767 376515.4664 329777.2567 163898.3391 206745.2761 195139.3767 317389.1212 245499.9167 195962.9884 172166.0738 143043.0065 157525.692 205983.3377 142747.1309 311605.4932 200506.5148 279168.4621 346164.3979 110832.3711 237529.2287 207425.2437 274708.4679 261735.9975 220383.662 403722.3678 289775.4883 193692.3962 351720.069 289834.8196 432701.4006 157013.5695 166857.4863 267772.9544 211465.235 241697.6409 343514.0076 243899.1434 185150.2544 139631.068 177462.5609 281215.7813 786931.7358 236054.7295 252011.1335 0 387612.5685 271293.047 231258.7564 516475.8775 619822.1104 583429.6301 211171.4511 396776.8829 184296.3221 187635.5295 383091.0132 323003.5821 215036.1465 267484.4796 280291.0112 159709.8314 159547.1416 150615.8802 181263.7849 245511.1932 182511.6154 124805.9625 189431.2178 585385.1611 299100.7951 130781.9643 257643.3757 252928.6263 267618.292 244189.3389 187571.6738 266839.008 242934.1874 286423.6019 181503.3456 172072.6266 211568.0074 385546.4084 264678.4879 99610.19856 254189.8788 277332.0911 93332.81398 639247.2683 431093.8485 164499.0113 296859.7436 238074.6441 498638.9617 202025.7928 269548.2333 432789.5267 354341.1676 396330.8528 309941.0699 209631.0862 237151.8736 296297.6642 153000.0032 216005.3288 219229.3052 165129.1401 252900.4523 358068.5749 202649.4232 317159.7675 420080.4962 129155.2401 564030.8435 214851.9644 263611.3577 206994.6497 258003.8837 109563.0306 182773.0781 229570.1308 163081.467 153608.6469 170444.5263 315991.1104 212270.5811 147714.8963 251022.5266 250796.1968 276159.2047 545845.549 116443.151 239216.9802 297074.8319 294335.6295 425666.8664 315423.7566 866065.5289 290425.6291 152601.1734 269463.5125 48575.90002 215703.1685 134933.0658 336674.2226 457626.8944 609369.6865 195815.8981 347170.9937 270050.307 364017.9661 303958.9887 201997.3177 230444.8264 197309.3095 298058.0364 257528.7129 310353.4742 217015.822 260604.6613 225269.6909 168039.0598 234251.0478 262945.3231 282690.8281 272051.4559 171991.7815 343889.4994 148737.7904 171193.5501 158437.1657 238632.4081 132432.2563 194658.1005 520913.0551 346821.7327 187189.9297 265902.3445 255920.5523 192700.9573 326389.1248 904180.0046 214888.5046 401266.0738 438474.3535 254746.0436 317221.7181 507.3147_228.4 - - - - - 507.3147 228.4 4 507.3255_217.1 4689275.035 6774025.828 5256969.451 5178739.553 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 5593610.458 6057782.95 5676758.121 7624979.125 6631572.753 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 1310648.584 4336320.045 3322135.221 5158540.684 4606521.817 4254744.683 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 1155948.192 1504136.164 1487990.092 4359030.871 4627993.866 3217657.528 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 2329705.674 4674873.718 2130486.137 2382807.418 507.3255_217.1 C08808;C08942;C14972;C15082;C16912;C16939;C17067;C17070;C17460 Gratiogenin;Echinocystic acid;3-Deoxyestrone;Adopron;Estra-135(10)-trien-17-one;4-(1-Ethyl-2-phenylbutyl)phenol;Alphitolic acid;2alpha-Hydroxybetulinic acid;Crataegolic acid;Masilinic acid;Siaresinol;Siaresinolic acid;Sumaresinol;Sumaresinolic acid;Alisol B M+Cl;M+Cl;2M-H;2M-H;M+Cl;M+Cl;M+Cl;M+Cl;M+Cl Multiple NA;NA;NA;NA;NA;InChIKey=MDZKJHQSJHYOHJ-LLICELPBSA-N;NA;NA;NA 507.3255 217.1 4;4;4;4;4;4;4;4;4 507.3485_211.5 2127069.465 899621.4516 656936.0998 655086.0864 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2015724.331 1249292.845 715330.2366 433800.4524 1442124.22 849305.7461 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1926620.328 2193195.294 716511.1523 802326.451 1182736.03 794048.8151 0 0 0 0 0 0 0 0 0 133403.3921 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106587.7957 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2003393.488 1803958.036 1634759.484 667651.6551 646609.4076 478535.9633 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1922057.415 1903676.412 1435997.015 1405143.122 507.3485_211.5 C14135 44-Methylenebis(NN-dimethylaniline);Michlers base 2M-H Unique NA 507.3485 211.5 4 507.3655_201.8 1528753.655 1129115.697 632919.3022 591912.8101 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1585581.876 495628.4726 565290.6442 0 1123348.425 915744.1833 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 993025.6255 1139025.378 199428.6449 881216.0361 1316079.421 542373.1961 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 675552.8813 643735.5816 133130.0156 224741.6346 581127.5191 604340.007 0 0 0 0 276926.9057 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1587741.915 613706.3159 881489.3315 1643138.051 507.3655_201.8 C13202;C17423 alpha-Tocopherol acetate;Tocopherol acetate;Soyasapogenol D M+Cl;M+Cl Multiple NA;InChIKey=JAQZKPHHLRTVCY-UHFFFAOYNA-N 507.3655 201.8 4;4 507.4375_227.3 11955168.31 4214604.726 5989032.01 5402767.597 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 4144228.084 4023519.398 2265035.108 1555072.902 5897240.881 6131899.62 0 0 0 0 0 0 0 0 0 0 0 0 0 0 584550.7433 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6190492.88 6537957.76 1354932.139 1091396.884 4189508.401 3992074.049 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 6822926.242 5407261.905 1542941.066 1576865.285 3621397.54 3448662.946 0 0 0 0 1034287.568 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 0 0 0 0 0 0 0 6610500.15 5936078.715 2959577.971 10441798.62 507.4375_227.3 - - - - - 507.4375 227.3 4 507.7526_25 1223475.736 0 0 0 1068612.87 1776498.258 2320663.225 3666228.527 1400728.937 1209492.928 818038.8447 585184.3226 1973371.801 1660687.493 506110.3888 1392286.721 965498.4502 2159033.894 1632010.862 4689316.164 5107063.294 2247257.121 1520858.206 1720596.111 1983915.558 1428407.055 3256095.66 1690640.136 2057289.853 1170926.602 1870675.599 1267941.645 2066234.657 1225789.34 5139332.267 3578659.665 3260320.554 3842422.93 3564306.051 1417465.832 940324.4889 2164343.64 2359846.35 722908.7362 1142494.146 895988.8464 0 0 0 0 0 0 1003613.81 1266477.646 5688661.534 2006284.931 887192.6922 4461567.557 2475866.637 1394277.812 3218437.11 2041537.797 2387327.285 2330430.098 3344018.695 3642372.029 1019251.473 1337852.721 1045585.573 2369669.86 1598349.447 926207.9063 3619347.673 943011.9711 838139.481 1701294.956 3554806.498 1124215.965 1612280.389 1550351.533 1366577.322 1525476.215 2242399.097 2521394.133 1981523.057 2519687.023 1358472.542 2015486.331 1721691.009 2919323.198 1787498.386 1288012.422 1171864.972 1860014.523 0 0 0 0 0 0 1986222.004 2452751.097 1372385.347 1818629.676 2025853.817 2402888.702 4210783.49 1761015.239 1515353.661 3181966.177 2073960.158 1805053.858 1887954.024 1921287.718 1612223.438 1404918.748 2537373.104 2415730.051 922187.1916 1346198.279 990269.5269 1584286.812 1475114.411 1928149.391 0 1040633.981 1081677.566 2402508.188 1207398.301 0 2645669.284 1585511.503 2204630.9 1297204.6 1990010.403 1923068.167 2785782.007 4652891.529 5577860.753 2085792.336 1726323.761 2219065.04 0 0 0 0 0 0 1803642.846 1367111.849 3041363.684 880387.9111 1925082.955 1224939.74 488689.202 1780634.992 1881275.556 1140497.945 1906670.116 600659.7655 716655.1887 3054559.9 5060512.62 1805935.189 1389958.192 2419074.288 1370922.354 564646.6083 1056881.386 3237341.771 0 959846.5083 2118556.927 2538874.852 5427394.474 2586705.124 2980486.986 4128794.156 2764762.056 4619245.36 2582447.435 2579765.917 1262742.43 1803647.813 1732779.291 3658254.286 1786332.572 0 0 0 3028086.018 507.7526_25 - - - - - 507.7526 25 4 507.8251_148 0 0 0 0 0 0 79219.05161 0 0 0 0 0 0 75238.43331 135047.0439 0 100964.8278 0 0 0 0 0 89346.91893 0 0 93052.15548 98281.09744 60062.63647 0 61772.32114 0 0 0 0 0 0 196436.2022 0 133005.1351 0 68972.53283 0 0 52976.6613 80207.44581 96929.02274 0 0 0 0 0 0 114156.1003 68971.97835 0 120463.0268 144976.3818 15792.63117 78112.91679 127976.2085 259760.7465 135182.3226 198739.1346 0 0 42722.16604 26516.37837 136602.9979 166523.8624 78803.87634 64725.08826 78988.0252 0 0 0 39353.82425 0 0 0 0 98460.10455 0 68261.98474 101945.4027 0 76399.39215 166753.4178 122601.2633 86738.33015 42631.35291 37498.34676 304702.9294 0 51412.02004 0 0 0 0 0 0 40293.83035 0 0 70998.13756 43821.14403 51379.10437 52683.48854 97805.05772 49156.67271 0 98929.88162 0 66248.58604 0 114294.2327 0 63315.71309 0 146979.5111 0 162699.3318 288722.7568 0 0 99042.0653 0 0 206354.8794 0 145914.0981 0 0 0 0 0 198615.6993 56233.03981 0 99578.09085 118069.9768 154979.5681 0 0 0 0 0 0 0 0 0 100749.8092 111679.9702 47635.597 92748.30711 92348.16011 0 83102.71499 127635.7572 134363.5958 123074.9921 63437.62878 98781.0715 110572.2857 95442.19886 0 36055.42173 0 0 111580.9821 0 0 0 0 0 110547.9581 0 0 0 0 0 79022.5098 0 0 0 0 0 0 0 0 0 0 507.8251_148 - - - - - 507.8251 148 4 507.9894_144.7 55294.81829 48335.06787 0 0 0 0 317260.9777 113732.0404 177548.8673 127095.8746 145775.9332 65324.31697 86709.60385 84762.25536 72897.74876 70703.25099 72513.44338 94879.27908 101673.7044 125808.4851 95500.33805 118543.5707 217456.2653 143092.1671 0 0 203516.6438 0 66386.01928 79121.08153 18442.24565 48224.40401 51737.14303 32141.59249 0 77448.71595 120322.576 69559.0538 60065.43646 135571.7198 147821.2025 111857.7971 100646.2073 68474.88337 18183.69464 0 0 0 0 10786.3437 0 0 18674.80547 25593.13667 98748.81542 119445.9259 93247.56648 96357.63629 72489.22633 144503.7281 139995.7878 112083.2459 75147.13869 52595.78603 71571.2773 88188.06347 76872.47632 69794.62576 86133.52349 106032.4174 119833.6311 119007.8984 31454.20278 7814.598378 131906.2845 142091.7259 101710.1492 124911.4782 120918.9081 100921.8484 137473.4731 129076.3342 84874.22534 83712.84506 53767.82573 112737.9322 56428.46492 59810.47371 49474.80892 16350.80544 26190.68356 22968.56596 369637.73 0 0 0 15972.52021 59561.76899 44301.08315 0 46719.48939 57417.04489 54575.61128 52219.19739 112953.9162 0 45878.01364 77074.96108 56148.49114 45398.8057 51781.02416 67413.3119 52604.53622 0 164637.5754 48963.89437 292510.0131 36302.3084 0 180492.6481 0 43579.71758 42333.88261 0 42642.96381 43960.47743 57060.23663 84959.61354 0 45584.25442 44117.04335 0 47230.57408 0 88958.12034 58603.70534 63508.85031 62803.33506 49763.10261 316230.5418 0 0 0 0 46122.10853 0 0 0 0 0 100269.4371 82308.31076 62605.30744 71707.60408 101242.315 26568.24914 132559.4807 32761.3144 51640.39013 36287.13062 214677.1013 63103.12795 101721.3312 176123.2288 111247.2206 29983.71349 48634.66273 0 0 52228.2736 18822.83503 71957.99889 76737.2737 46830.43453 19242.46902 53410.96844 18689.22515 363532.361 360454.3853 81863.9342 37944.88281 155624.5044 53710.84839 75268.55475 90695.05227 0 0 0 0 87725.44903 63608.86608 507.9894_144.7 - - - - - 507.9894 144.7 4 508.1178_231.5 583063.0379 181299.8164 744313.8693 526821.3938 1862180.627 1283801.588 1734045.545 155159.9203 87343.13544 121948.1793 208899.82 2620257.199 89979.39765 170762.6803 1415234.883 120138.8704 1950533.224 126807.9405 150659.4784 607339.9217 125119.01 161559.955 120990.3404 1548523.668 452091.02 490187.9471 110125.9254 171748.0195 86565.60478 348707.4608 309869.3242 149727.3237 97173.56693 152426.7587 156621.3252 205437.1234 847853.3497 140952.9278 214974.5215 207594.8553 178367.7967 190637.3188 125480.1454 182679.6284 0 216760.7406 522027.0105 611012.1132 787788.133 166085.9127 1278877.905 235892.5832 655179.0041 825334.7279 615087.642 666914.8888 351777.6188 403221.9667 222702.5715 2174468.72 172388.5058 437566.987 275808.3706 456512.8654 254703.2088 300209.1304 2847614.608 239184.3713 240041.6077 210268.1978 257926.1004 284097.8472 800805.7001 1166488.172 368738.5185 469211.3949 287044.8357 258159.7767 347031.0687 293029.2987 542724.1844 245056.1236 532692.6128 268993.3407 572608.4001 193027.5849 370369.1728 270750.9929 239384.3931 122863.0976 211197.8231 397982.6644 171304.5779 314468.7828 1082805.383 962241.7416 978287.9383 921570.9838 570304.8542 488048.5075 1241509.233 2060161.536 683928.3374 556100.2831 246561.8459 0 160561.6908 526244.8574 181679.4974 0 111726.5476 199559.3506 1644924.561 85670.71543 168644.0056 0 273802.2532 422299.4219 138420.8106 332054.4244 1522480.126 2078179.475 45633.79747 180758.6969 314347.0922 0 0 338578.1965 191657.4769 95266.80712 102666.6139 206156.8143 588485.6721 432292.8972 380024.5522 233595.5691 236054.9399 315690.7585 290523.3577 365482.8593 0 203422.994 2163813.927 2521007.409 1215948.581 810948.293 471733.5945 194715.5753 464230.1651 722119.139 312910.3956 854838.4112 1353841.977 158097.0822 200945.8508 129472.97 222768.9044 255557.9265 1228732.21 586927.2872 108733.8671 136869.9573 139797.1126 123518.8089 122390.6701 270151.468 235000.2145 1013599.112 677303.1462 77991.04625 181247.243 185942.8982 247039.0256 3202547.088 1232029.593 405466.3628 939156.3526 133928.8864 174036.7733 1640943.668 169679.7307 1232654.574 125842.4673 137262.5233 68520.51479 71516.27148 126368.9403 639229.8642 855932.1273 517607.6599 462343.5049 508.1178_231.5 C08339 Proteacin M+Cl Unique NA 508.1178 231.5 4 508.2585_56.5 1053235.095 2528272.852 1184150.564 1409793.009 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90214.91898 0 0 175712.9105 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1246313.486 1190554.039 2240559.458 2147389.001 1458852.318 1493695.235 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 1253276.119 1296713.024 1830644.958 1634951.628 1184413.707 1163636.397 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 1034349.16 944953.6044 1519964.203 1813450.723 1274861.871 1299056.601 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 1358632.736 1246254.7 2042838.037 1381049.298 508.2585_56.5 C12154 Epothilone B;Patupilone M_[+1] Unique NA 508.2585 56.5 2 508.2726_171.6 0 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508.8103_279.1 - - - - - 508.8103 279.1 4 508.8419_146.1 0 0 0 0 0 0 369973.5419 0 513700.9104 413945.1347 255989.3936 0 365157.3652 518965.1989 419617.32 0 478905.5571 871336.2447 374608.9555 641484.0933 0 106406.8198 201461.627 247021.0008 0 0 407633.1999 502365.1573 0 0 439584.7663 242925.8246 273635.6451 360553.9595 0 87841.5696 335185.4725 0 155922.5659 0 0 0 67774.71379 0 0 0 0 0 0 0 0 0 0 786346.5242 488468.5875 0 337862.0629 0 0 0 0 0 0 0 0 0 0 0 441798.073 156723.3437 0 0 387359.832 333767.3677 333452.9562 0 0 0 0 0 0 0 0 193271.4738 82908.14882 0 0 267706.4315 343767.8074 222914.5501 0 0 0 0 0 0 0 0 0 0 0 292568.9746 0 235033.7807 308605.3182 137395.3474 0 0 0 0 0 0 0 0 488207.9283 0 0 0 0 0 386791.0548 0 0 503708.8588 0 395821.6878 0 0 0 0 0 0 0 426763.7369 0 296298.8579 0 0 0 0 0 261875.8202 0 0 0 0 0 0 273582.3715 0 247128.271 271846.5669 290426.8426 0 274381.2663 0 289740.085 0 0 0 214369.935 0 274931.0041 0 0 0 0 304785.0523 695830.7826 228909.2894 184674.1397 260793.4195 183339.7731 148123.3759 254354.1549 0 0 0 0 375003.5252 438010.0484 220970.7701 159974.7545 128973.1246 526735.1448 266660.0543 0 0 0 0 216816.3845 508.8419_146.1 C11032 Trichlopyr;Triclopyr 2M-H Unique NA 508.8419 146.1 4 508.9199_34.1 0 5242910.622 9791666.89 10498866.13 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 9658651.078 10971954.41 7441768.137 9250836.564 13108657.4 13404759.62 0 0 0 0 0 0 1379112.723 0 0 0 0 0 0 1347751.296 0 0 1530495.936 1482777.431 0 0 0 0 0 0 0 0 1358039.734 0 0 0 0 0 0 1449502.744 0 0 0 0 0 0 0 0 8344152.578 11509703.07 8643417.198 6790976.959 12606100.18 12359044.67 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 8067269.52 10941795.96 6609230.152 7440337.306 12391620.16 12593091.88 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 11010928.2 13808482.98 8459411.183 1544366.018 508.9199_34.1 C17162 Aerophobin 1 M+Cl Unique NA 508.9199 34.1 2 508.9512_68.6 43653.47241 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234908.2141 0 0 86032.80167 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 165942.811 0 135784.7909 0 141012.3147 0 116371.568 0 0 0 0 137329.1194 0 0 0 144512.7037 162500.4053 0 0 133837.2525 128649.9995 125865.7966 163203.0565 202119.9027 130943.5998 176424.5945 157844.8612 0 148544.4674 0 0 0 0 0 0 0 0 0 0 0 9757.612514 0 0 0 0 0 0 0 0 0 1117820.112 0 0 0 0 0 0 0 0 0 0 0 1128850.309 0 0 0 0 10128.60739 0 0 0 0 83382.70656 39097.08462 76609.67198 41712.7622 0 0 0 0 0 0 0 0 0 0 0 0 0 0 83215.9244 0 0 0 0 0 0 399760.6334 181241.1033 205871.8882 0 135184.1324 0 0 0 0 0 0 0 285746.4974 170977.6459 0 133741.0963 1058397.337 303410.8724 313431.4425 159524.9654 0 0 134630.2822 0 0 0 0 0 0 0 0 508.9512_68.6 C18876 Noviflumuron M-H2O-H Unique NA 508.9512 68.6 4 509.0013_210.4 0 0 0 0 0 0 357723.4371 247117.4368 267846.1594 249339.8661 270783.9171 237673.3936 177349.2151 191202.2437 180840.0177 164823.0673 112499.0363 198656.1792 316949.7178 308077.0832 260061.251 380229.5906 334537.4013 358481.8987 89891.24208 72468.83148 0 0 231183.7634 317194.8513 176643.282 309121.6762 338214.4029 350560.7577 326046.9869 442204.3627 421579.8432 355362.2128 356929.9564 0 507387.6497 416830.9167 334593.7735 367162.3556 243202.9889 302846.431 0 0 0 0 0 0 83848.03644 71543.09143 294092.0322 194227.4127 183796.1822 186340.8338 213016.0372 246746.3076 268840.8654 228216.4439 306628.8051 261191.2282 384310.5676 378463.3919 349137.5098 423747.8942 316735.4766 389633.4032 291639.4299 402339.615 111462.8245 133206.2314 414660.2425 456126.4037 372925.7746 323807.9306 307689.0766 334775.4335 305594.1028 329493.8496 344566.41 558127.2487 367130.4193 392511.4778 552665.3163 349670.032 302583.0682 340277.9357 244115.0615 276840.29 69553.463 39564.82592 0 0 0 0 0 0 229838.3441 241047.6403 399638.6586 316579.9143 271686.7327 276979.1226 293921.3355 347018.4663 261431.5893 0 209953.4013 196222.8686 227021.6761 183976.1139 186643.5491 234979.846 281763.6792 278161.8142 237356.8149 308673.6034 182186.9739 207529.5386 332379.0195 313145.626 282532.4633 327860.6547 355496.6068 307692.6935 270265.5718 229243.895 302895.4479 307747.8628 341654.0804 331732.9871 832661.5827 437216.1166 455692.5874 410385.6361 432842.0195 446130.0945 150739.0997 125257.2326 0 0 52770.30335 0 0 0 109679.9987 101624.8011 255421.7338 188339.3464 212946.6217 214638.0172 224846.9319 226909.4918 236497.8499 246944.9772 0 0 381026.3346 246612.5116 283820.4593 306902.486 363246.5591 293706.0241 280144.2456 101533.2999 102682.5682 260150.2109 194945.6611 268884.0995 238531.1707 368457.6532 314197.1234 364568.1661 330641.1884 621009.4451 537566.7541 368610.7284 448686.2801 397118.4986 425471.8175 363316.389 323515.1058 0 0 0 0 0 247549.8824 509.0013_210.4 C08428 (N-Sulfoindol-3-yl)methylglucosinolate M-H2O-H Unique NA 509.0013 210.4 4 509.0459_36.9 0 0 0 0 0 0 0 0 24850834.91 0 0 0 0 0 0 805290.4717 0 0 0 324639.0658 0 568013.0277 0 0 0 0 3089913.897 0 0 0 1222225.855 322066.5088 0 0 0 0 718532.9932 0 146542.9187 3168902.941 544487.2724 0 0 0 0 0 0 0 0 3247795.124 0 0 0 0 0 0 9044900.726 0 0 0 0 0 0 0 0 0 0 0 0 806221.2478 2034176.835 0 0 0 872868.6216 7526531.74 0 0 0 0 0 1358847.464 0 0 0 703825.627 0 1690503.363 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16620558.53 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13858645.04 1379583.359 0 0 0 0 0 4071253.021 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 570210.4697 0 0 3419209.582 3184088.176 871275.3161 0 0 0 848376.5958 0 0 0 0 0 0 0 1931559.919 0 524111.4334 0 0 0 0 5742508.351 0 859932.0034 0 0 16154607.43 0 0 0 0 0 0 0 509.0459_36.9 C10437 Chicoric acid M+Cl Unique InChIKey=YDDGKXBLOXEEMN-QFZCZCNSSA-N 509.0459 36.9 4 509.1146_231.1 940308.4458 0 0 174176.1786 982095.1144 653145.9759 846255.2641 59931.87241 0 0 91480.817 1568372.38 49418.85087 148313.5845 742412.3724 0 980712.1624 65538.9392 0 280081.7888 35145.70733 125796.5195 53381.20734 1231785.048 201533.9417 207111.8565 0 75997.80387 28138.12407 132493.1886 140195.9072 107296.0899 223185.9602 68982.65816 62116.80981 89269.16708 426667.023 33526.73372 74336.7489 129645.3173 97340.73789 82303.66519 75723.60416 74948.81924 0 0 0 0 0 0 0 0 249522.6472 434996.8709 296040.3799 340281.1911 241857.2192 168835.0222 174836.8253 1014447.45 156399.0498 222171.5953 164263.5529 223505.5021 287472.1151 216732.8015 1671401.49 154435.2569 136519.535 95521.98894 213552.2657 118596.5553 254954.1831 288839.9788 155730.2819 235493.2964 191524.3989 133990.6592 260306.1408 159910.0812 545152.7945 225447.7804 260631.9708 164331.985 296602.3523 135391.9613 190279.9204 140536.0306 128132.9782 106712.7052 121632.4505 234820.1219 0 220926.3391 0 1628005.711 354505.2104 0 0 416352.2626 555382.9421 1092205.553 249846.3353 191604.7221 244638.7827 2271729.535 98416.87214 318108.4748 137143.3264 0 72035.91443 115145.2388 503664.5672 72901.83102 0 0 491602.0002 0 0 170890.2844 701550.9311 907690.4634 0 149204.3074 203778.9384 0 0 108080.8819 0 0 0 131614.1476 214257.4807 302350.696 249948.469 248013.0027 130908.0926 161507.9355 188460.7787 199785.2549 0 90248.7095 993335.6406 1339839.935 338181.5633 0 0 0 239073.3103 388627.7093 143602.9549 541643.9311 644925.9851 102211.1447 0 27837.20318 101032.4834 114334.2303 684929.1235 359103.3778 105421.2499 72043.23652 30037.88942 0 83607.50073 878090.6365 157194.5058 325354.9625 408132.146 59340.40887 162749.3275 0 119748.1062 1982864.363 834958.5273 196354.2489 429148.2302 54241.81715 59474.7835 1307807.816 50946.01795 718177.59 126314.4926 95720.9307 64776.94875 21287.84829 0 350606.6637 425643.225 262027.2322 343834.4239 509.1146_231.1 - - - - - 509.1146 231.1 4 509.2214_224.9 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 79854.52778 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 125334.9734 0 0 113328.8533 155442.1339 0 0 0 235697.7854 194500.0442 0 204738.8773 152953.2345 106117.3221 122949.6718 186869.5287 271389.0217 96214.28877 0 55209.45385 135308.4328 216755.7145 197523.2634 82150.7567 73136.98059 0 0 99522.27444 0 162911.1287 210115.7575 0 192250.4915 133698.0736 0 0 221328.8184 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100996.0303 0 0 0 124916.1497 88141.73892 0 0 0 0 249432.3252 0 0 0 0 177204.4401 0 0 0 0 81195.84644 0 0 0 0 0 212298.9894 0 0 238815.5386 0 0 0 0 0 0 0 0 0 0 0 0 110287.8282 0 0 0 0 0 0 0 0 0 0 0 0 0 119700.9259 98026.59753 0 115415.9803 0 239959.0711 0 0 262619.0079 0 0 0 0 0 193882.3659 118901.9808 0 148289.2672 0 219300.9793 0 0 0 0 509.2214_224.9 C18213;C20017 Jamaicamide B;Satratoxin H M+Na-2H;M-H2O-H Multiple NA;NA 509.2214 224.9 4;4 509.2915_231.4 3966396.778 4674834.039 3709570.639 3777978.831 373662.7756 773573.2657 422448.6226 212308.0005 333617.5815 283498.0333 322005.4146 212196.408 604659.8071 340140.0489 206972.9114 243134.2882 0 182752.3584 152144.5585 141564.3376 350521.5669 291626.6356 303777.1223 155978.5578 1035310.613 737661.264 199281.8542 348943.3302 284481.8692 1587654.457 147041.1947 247394.4455 565908.4597 479009.5059 506492.8582 293186.6531 362929.3996 192491.7926 187932.4421 368051.552 328224.9881 315671.1172 341976.4855 254774.9225 851079.3768 1153780.279 5238380.972 4917131.234 4958598.663 3828420.481 4893515.167 5039946.909 0 0 409128.4228 304692.5424 499758.2425 171129.2569 0 458114.9058 0 0 453958.7448 538485.5731 496798.7571 264536.5258 246891.4693 266576.9903 330476.9055 257566.4723 314739.8907 278057.3544 384469.8333 410186.0004 271014.4143 344435.4146 238739.3535 245350.3863 274639.9823 384647.5395 233321.2076 257220.6217 576141.6148 493554.5809 391287.4383 568844.2931 408898.9382 330281.158 0 485451.1765 0 363558.0489 1046149.172 638908.5399 4526239.134 4947111.728 3699275.135 3982110.374 5247714.227 4940795.166 334161.7278 245305.0367 1376985.096 718351.2139 523049.1882 286621.4968 398297.0308 479485.0428 809169.8485 417173.0872 254939.2592 285102.3406 526480.7894 500728.031 322614.1603 250717.0308 387859.1314 322763.556 554112.2436 173150.9646 275140.5275 0 147107.5146 348597.7621 319220.8081 305296.409 156527.7683 296039.7256 713328.4585 332638.2967 0 181690.3687 558296.6731 0 668473.3003 448182.1442 426438.3204 560563.2579 692251.9655 425865.9369 618396.0424 510307.3551 4947678.167 4338044.724 4176354.93 3225519.732 3821695.156 3742088.912 0 71330.38307 1209280.399 89100.0031 278811.7199 176076.4802 220820.2027 173081.3319 234104.2994 681266.7315 540352.7717 160783.2109 275578.3873 521524.2655 679973.1841 0 0 335501.8778 445146.7594 0 0 471157.5557 930802.0699 744189.3528 265890.7967 948155.3652 642286.3029 1091542.612 854397.1458 571166.4661 1050397.234 485363.4487 371269.3459 1092169.55 502941.4491 271024.8552 541277.1718 1228715.011 1032533.259 5123007.272 5244044.715 3969309.37 4425213.701 509.2915_231.4 C10861;C18537;C18557;C19101 Meteloidine;Dimethametryn;Milbemectin;Dipropetryn 2M-H;2M-H;M-H2O-H;2M-H Multiple NA;NA;NA;NA 509.2915 231.4 4;4;4;4 509.2935_287.4 0 0 343372.6949 315230.1114 188779.2007 477957.8854 149554.6357 152158.7543 181986.6508 313749.9908 135169.7417 266095.6691 368432.6056 238899.0222 0 236140.0974 0 0 255459.6389 177260.3875 198626.3804 230305.5676 134715.8107 205081.275 749561.3913 1092896.031 186075.6778 282514.019 206792.351 298160.1618 229442.3919 249727.0213 267458.8301 230969.9348 334541.9012 407826.3403 218928.5651 188598.8595 175462.6748 201226.1672 197660.1526 256932.0078 305663.1332 262970.3619 685457.0289 1134247.072 914983.7965 515375.162 0 0 268574.0055 279305.8463 0 0 262055.7229 0 0 0 0 0 0 0 340889.2792 336939.4696 238052.9926 168754.511 217917.1488 211919.4087 261191.7188 233321.5668 168706.3622 423476.8398 160679.1485 248377.7082 157271.0134 415844.1791 346558.0023 91363.27995 150766.6404 247303.9892 269737.6024 94691.96957 558512.9288 182903.3144 247876.4253 192291.8026 155205.9632 115239.4859 0 287757.5722 0 315862.5835 1034188.667 692268.2588 850610.525 1134514.259 0 0 508100.8027 712377.4659 152282.2987 51560.15203 514541.8359 388166.8317 343333.2589 220417.594 377676.5816 199698.8894 396012.0847 354883.135 374080.1227 240658.8924 399295.2982 389189.6053 0 183554.6681 0 252211.6402 253895.364 443229.0982 123804.9681 0 191544.9377 270631.6166 340956.04 615981.1684 0 279799.7271 606534.0326 404597.2573 330010.8782 0 423051.2146 0 224679.5497 197500.6679 0 142528.6179 631355.0789 199873.1008 567243.156 422734.3797 989704.6726 1234324.659 166819.6119 42190.49993 576021.5653 556257.7841 0 0 247048.4794 92739.83007 0 0 297507.9452 286506.2063 259105.5487 204045.0979 254701.3082 151220.7989 422178.7217 397497.0375 549795.3482 153018.0864 162431.6896 395150.2834 263193.9345 317920.4514 0 301192.5617 486008.3046 271783.3379 252064.2231 621458.1975 387603.0941 667847.0021 327047.2685 274713.2355 844948.9432 304512.0489 204340.3919 465201.6005 234890.3793 232490.451 171167.8537 475088.454 775800.1694 1259586.35 925836.0957 63539.93527 0 509.2935_287.4 C18537;C18557;C19101 Dimethametryn;Milbemectin;Dipropetryn 2M-H;M-H2O-H;2M-H Multiple NA;NA;NA 509.2935 287.4 4;4;4 509.3295_243.9 6065805.99 4154941.792 3259531.566 2507793.916 435513.5713 0 419280.2196 327434.8669 291296.6902 0 0 158530.4701 876327.1078 669817.8734 498344.5758 456490.7112 456893.0371 643144.3306 494217.244 193696.4146 249929.6067 483938.9807 646828.439 223521.067 258625.1664 0 269164.1102 430772.443 345486.0002 1027411.792 551582.9337 328042.0133 544593.7679 506375.4665 348674.0174 300532.5636 0 181160.4712 314012.4766 410445.3421 193975.0502 516860.8777 504924.7657 584791.7787 0 735966.238 6781089.919 5785728.969 3795773.15 1986117.154 3916359.471 4069019.689 491523.7166 755927.7069 869068.3167 1056048.367 791421.0395 460537.2924 912476.7379 509312.3403 525213.6981 391251.7785 314826.3265 373084.8854 0 505295.6965 532754.5987 0 568521.2257 299077.7784 474527.5486 333472.3827 382110.9467 296919.5037 417156.2985 367018.0439 393679.4294 429686.6991 587184.9139 448418.9557 580274.8433 366498.556 414533.3908 446515.6906 429276.5943 480386.5623 655980.9794 564219.6962 608082.302 460834.749 533738.7197 515594.8459 616652.8727 0 8116777.912 7709268.558 2884712.027 2862299.735 4016269.437 3695096.893 344068.7221 286410.696 773110.4605 441200.343 382678.7664 551709.3098 711974.9844 542372.6153 487910.626 227944.6147 609549.5702 900776.4473 390395.2257 356811.9978 341769.0455 509723.0568 744549.1743 510224.7635 599781.2879 608425.4172 336694.6083 251564.2021 427579.268 486934.7727 1142588.587 1036540.985 280507.2053 531020.0946 695552.901 1278542.109 892322.0516 889025.336 559643.6254 784516.6015 740855.743 713465.4808 350757.0202 592338.1799 479138.0703 479237.0617 338396.2115 401058.1809 8321151.01 8190222.992 5330211.588 2831001.82 3095703.06 2603496.168 183131.5478 230386.9382 790172.1453 497598.4379 313885.9179 229056.2943 280287.3139 160051.3668 813784.4608 646133.1754 128151.2868 494128.4903 719856.7212 0 491960.888 606915.3232 106138.4507 159698.0971 208718.7591 782770.2465 122003.1339 1135621.875 1272853.215 1157291.131 482703.9006 480547.9868 892857.4964 830223.4186 716167.9217 907701.8962 427034.3255 473271.2781 691074.5496 729692.4433 522631.5219 359305.7518 767313.123 1018249.612 591154.1448 8006022.883 6873529.597 5166402.399 3819905.22 509.3295_243.9 C08617;C17538;C17841;C17890 Asiatic acid;Cimigenol;Dahurinol;Euscaphic acid M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;NA;NA 509.3295 243.9 4;4;4;4 509.3304_289.4 238817.5987 148036.4848 129560.6427 155719.1476 39207.91097 0 345285.7097 255523.4785 311219.8338 0 0 316341.951 1262220.107 380465.8924 418821.7467 416483.3442 331346.6147 648562.3506 405674.774 434771.9294 450662.0873 367162.4447 483988.6833 520075.9076 496510.2694 0 445194.1862 505660.2053 306288.0516 475681.6599 345445.2628 335553.9948 502531.2197 620135.7287 256352.5391 462550.5912 0 359771.1844 296905.7119 303690.5677 408877.6363 475335.3629 587325.2435 405051.9524 973687.2532 0 375107.5237 132383.3479 324736.703 154663.9517 0 317286.5538 300382.0088 540925.9381 353761.8043 480151.9837 447611.4212 282559.4432 524669.1168 478538.9923 324918.0467 267432.1553 158754.6648 288310.12 0 624560.3094 887383.4072 0 348780.8145 144223.4586 362061.8975 198057.5947 186422.7408 148508.6536 372105.186 185436.0471 329849.8667 336517.1906 501331.8348 260900.5292 492926.8093 245385.3763 680318.9375 396005.5866 315602.6919 715903.6365 533446.0753 290562.869 825780.4323 342174.1975 340952.3675 348236.1003 0 0 723118.6963 575280.5665 562972.1678 0 336865.7693 425166.732 46617.19121 103494.9777 173927.3292 418845.6786 496241.2455 340397.6608 354916.3042 218237.8499 0 105612.5757 378529.4596 341681.3167 282677.2454 296110.1938 149806.8256 227862.2626 629187.1744 363834.9065 344540.642 516470.6878 296872.3018 213980.6026 381881.265 496007.3676 685016.8535 761999.1246 194466.4927 636280.0251 459266.1404 794783.4706 843472.8552 825483.9639 792707.6366 684288.4907 531346.3292 552482.2157 441680.1874 299966.1733 578159.6783 561604.7931 471453.5215 376434.5811 505782.7986 493984.6572 371086.7942 163522.0541 248024.9749 178021.9306 191565.729 146407.6014 236446.2345 361896.8319 341941.9525 134722.3789 239908.598 273191.5988 441391.2512 387355.5467 392105.8687 360911.59 345182.7609 322767.9418 617148.8713 368642.0541 351289.7688 230463.7949 180123.5389 405372.7233 224440.8875 1025171.738 1169275.465 562583.2432 804446.3466 462806.5856 391014.1447 653431.4567 664427.5976 562501.1774 454914.2506 645161.1216 608557.7335 437986.7633 480307.1771 349306.8507 574591.9814 724060.0551 513225.2901 646593.0909 517601.4554 403490.1833 187363.1907 509.3304_289.4 - - - - - 509.3304 289.4 4 509.6169_31.6 2048724.388 1113158.904 0 1701284.635 1464389.946 0 1825314.888 2257313.383 0 1731618.088 1796331.071 1209545.534 737450.4399 1697957.442 1889265.868 1520057.249 1802855.782 1951293.112 1897241.878 1590255.333 2063737.518 1751128.642 1122101.818 1680326.244 0 1735532.915 1451305.429 1550594.344 2168098.9 1013627.949 1817412.528 2927481.137 1431062.459 1585620.679 1503649.789 0 1329570.628 1551152.391 1809361.608 1656472.178 2154915.71 2783509.442 1458207.522 1507381.747 0 666713.3518 0 0 741284.8485 397001.7571 492496.7614 505064.7878 1343630.513 1368862.707 1066753.534 2126055.938 1824128.034 2059026.662 1823361.582 1397939.365 2057308.024 1667544.724 2029883.628 2483546.699 2048244.543 1643076.303 1570193.418 1717370.948 1635439.763 1787057.357 1976868.666 2175209.768 1786853.168 1219145.319 1865676.875 2703369.886 2259620.984 1271332.512 1246144.371 1732182.074 1834064.526 1965332.299 1238055.996 1832942.976 1928559.571 1422889.683 1944716.378 2389238.876 1688889.295 1979212.968 1874244.17 1820151.711 1197539.41 1075641.698 0 3299405.056 598078.1248 1558658.057 624970.3964 407122.2643 1610577.764 1106208.183 1530159.043 1328905.387 1387763.825 1728846.742 1573296.862 2105570.404 2309130.118 635806.3355 1745361.009 1965417.737 1129755.89 1655080.789 1784999.728 2157570.136 1453638.082 2120656.692 1766953.229 1636253.123 1546605.766 1528259.354 1685680.29 1735236.673 2178716.709 2040330.111 2073258.429 1838242.794 1124224.214 1629231.797 2546815.964 1908229.19 1637905.394 2252978.967 1493776.778 1994685.069 2231612.141 2065716.57 1918717.679 1912148.608 979351.14 1399806.572 1552102.935 1483713.379 1583768.465 616630.8855 554544.3725 1174924.938 1977111.654 1672913.426 1704722.347 2000955.065 2150555.392 2285494.709 1797648.837 1703596.834 1500828.475 823563.6418 1752403.969 1854603.123 2018676.504 1859229.612 470335.9627 895605.742 1170883.865 1759220.564 2178029.417 1874066.693 1862188.262 2028086.607 1634457.665 1463315.47 1804894.836 1325259.635 1542135.163 1745525.34 2210433.783 1541423.453 2231927.733 1450165.544 1122029.184 1868279.031 2226841.009 1637118.778 2923970.213 1535357.942 1344529.675 976267.3009 1633153.853 1596725.501 2167428.053 509.6169_31.6 - - - - - 509.6169 31.6 4 509.8281_153.1 0 0 0 0 119170.1599 193643.0121 234740.3021 195169.1267 308010.4519 176286.3462 299515.157 276939.15 265017.2252 247881.5785 301062.7075 135725.9954 480588.1438 331753.7815 230231.2609 396659.5413 96500.70884 186541.0537 230173.4046 128025.0793 86670.34979 103229.3071 197770.5766 371921.6254 208927.6751 328635.7876 285291.2611 275486.0841 205004.6886 71718.46421 282867.9585 205764.312 347413.4696 108713.5798 67402.34658 222369.0548 80284.93482 59393.83496 209075.6456 76193.37435 0 0 0 0 0 0 0 0 547883.2925 127712.8425 208413.3766 317527.4732 255289.3477 318778.872 288032.453 253388.687 224299.0721 314626.3713 172881.0109 0 126210.8089 74098.29723 199379.2265 217385.3925 331966.1684 348302.7806 161814.6692 131836.6162 327178.9306 429363.5317 232842.2815 150157.0037 178956.2824 175640.0918 257787.6264 98886.4507 180986.2145 205424.1571 195509.7995 173147.9459 268959.1927 184002.5471 136952.2775 201905.9093 198954.1318 161252.3952 225180.248 208384.0041 115689.4729 150064.3673 0 0 0 0 0 0 224817.4328 384603.1977 176022.6973 268845.999 328371.593 304888.6977 240148.6698 280620.0801 310389.3828 40571.44655 104560.3793 233319.3502 126968.1531 195126.6183 246661.518 129733.7107 376405.5797 214915.318 415620.1282 140466.4581 428125.9972 461210.905 193124.7475 272058.9817 187765.0894 153071.1719 209874.4398 157887.498 30670.17126 149857.7694 48561.931 158028.5251 174825.2264 320488.7676 124726.4104 118521.4293 172869.5252 182016.1378 287312.5699 232952.9316 207742.4548 275824.5303 0 0 0 0 0 0 161351.3527 186029.3456 131936.42 290306.4495 270411.4816 216667.3277 144050.8067 162143.0798 224369.6087 135151.2034 123122.4996 134067.9758 301685.0378 223062.8898 122991.0671 230164.4963 128306.8691 173278.0425 139344.5159 202353.1522 203816.4715 0 0 0 0 0 0 141436.4741 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 509.8281_153.1 - - - - - 509.8281 153.1 4 510.1148_230.9 0 0 0 0 369824.4657 115738.5489 312262.376 0 0 0 0 551015.5805 0 0 240475.7454 0 404003.4193 0 0 0 0 0 0 274335.5587 0 0 0 0 0 0 0 0 0 0 0 0 143994.4097 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 125951.4729 0 0 0 0 0 0 155169.816 0 0 0 0 0 0 219081.322 0 0 0 0 0 0 0 213671.469 0 0 0 214901.3015 0 0 0 156871.5376 0 0 0 0 0 0 0 0 0 0 0 0 0 391729.262 0 0 0 82128.76468 222124.5713 142681.2276 0 0 333774.4624 0 0 0 449523.9997 0 0 204122.5869 0 0 0 0 0 0 0 132956.702 185279.1139 0 0 0 0 0 0 0 0 0 0 0 0 0 0 570028.7089 0 0 197635.337 0 0 48711.90735 820012.5939 0 0 0 0 0 57010.32482 0 203097.0111 231217.5078 0 1044908.743 0 0 0 203110.7026 0 0 0 0 0 0 145809.075 0 29463.34944 146277.9325 0 0 0 0 714730.6824 277683.2332 25872.07139 126581.2016 0 0 259669.795 0 160826.3586 0 0 0 0 0 0 0 0 0 510.1148_230.9 C15974;C15978 3-Methyl-1-hydroxybutyl-ThPP;3-Methyl-1-hydroxybutyl-TPP;2-Methyl-1-hydroxybutyl-ThPP;2-Methyl-1-hydroxybutyl-TPP M-H;M-H Multiple InChIKey=OZAWOYZVNPQFFO-UHFFFAOYSA-O;InChIKey=CUBSXOWPMAOFDG-MYHCZTBNSA-O 510.1148 230.9 3;3 510.2487_38.9 1634051.265 1161000.48 1320022.615 1374444.695 0 0 0 0 0 0 0 0 0 0 0 251402.5767 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 955778.223 1014405.832 1657502.687 732199.6894 1497605.426 1634960.592 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 1144737.123 1078142.482 986668.227 1174233.704 1296914.506 939397.8571 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1091927.022 1101966.469 1403560.488 1363429.376 1218136.947 1302123.917 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 75983.17052 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1290338.04 1067701.47 1383402.844 1969477.792 510.2487_38.9 C15846 Isomigrastatin M+Na-2H Unique NA 510.2487 38.9 4 510.287_178 1142257.526 976475.7694 884706.9483 725182.0248 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1548224.497 0 0 0 0 0 1604501.874 0 0 0 0 0 0 0 0 0 0 722849.4945 722592.7609 1120660.862 724064.6219 1140112.698 1288446.277 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 928773.3957 1037218.568 888171.6963 1009783.828 843387.2488 667118.7187 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 752244.2659 1154777.087 927011.1186 931857.0501 867003.9446 953518.895 0 0 0 0 0 0 0 0 580238.9754 814232.8582 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 904754.7222 893537.0662 1152572.287 1682931.391 510.287_178 C12786;C15687 Dinoprost tromethamine;Borrelidin M+Cl;M+Na-2H Multiple InChIKey=IYGXEHDCSOYNKY-RZHHZEQLSA-N;NA 510.287 178 4;4 510.3299_213 1478395.68 2503216.554 513007.4264 736219.9215 0 0 0 0 0 0 0 0 174122.0058 119915.1717 53202.50136 70592.69518 0 67773.06465 56390.44531 32208.63696 0 250371.3579 102840.5805 263578.592 0 0 21619.72574 84907.25349 0 0 0 0 0 0 0 0 0 0 127483.4096 121680.1889 0 0 0 302460.8865 0 0 1821128.459 1092726.378 887688.5136 470557.9722 1194003.918 1054836.692 205138.3768 219289.6323 145794.6886 223137.9126 169008.7622 107369.8094 150834.2579 194316.9892 0 125529.7899 244066.4611 0 0 0 245568.3874 232045.5829 61281.17613 0 0 85497.55914 103932.4657 147529.1657 210205.114 90609.74718 0 88432.72295 289426.344 249429.4828 0 510821.0451 0 0 0 0 0 84732.24311 0 251570.1122 122686.5529 0 0 0 2581185.782 2511637.197 814587.9458 770946.4421 1232945.943 1128959.733 143328.7524 0 0 121931.6669 258733.9676 1192.411828 201403.6457 308347.7704 0 63702.21512 77617.70287 0 0 0 119411.2625 665476.8829 58172.87482 0 0 618272.8453 0 256765.6376 0 135999.6572 347833.2333 52560.55516 0 287267.0904 60747.4774 120615.9582 0 108373.8874 256272.9944 157220.3181 0 106519.5605 0 0 0 62642.54638 0 0 2393516.46 2402268.539 1480126.48 997323.8194 1099818.594 910741.3488 36564.5539 58207.6455 73536.89788 162087.6367 0 36761.0252 0 0 96961.89064 162467.8555 81087.19649 86859.33625 0 0 0 0 0 0 0 0 0 121645.4224 316990.8511 227608.0095 89559.03907 141874.1078 36210.53132 402682.4647 204105.1767 174393.8507 0 169533.8991 119516.2349 0 72162.53434 0 480840.433 74628.15563 0 2085439.526 1894488.505 1929051.363 1435973.509 510.3299_213 - - - - - 510.3299 213 4 510.6161_29.5 0 1723664.057 2457158.487 0 0 2548864.928 6623805.044 5609394.128 0 0 5733809.251 0 5905635.705 0 6161529.467 4514094.743 0 5282479.929 7045049.55 4978650.478 4524588.818 0 4686060.425 5653209.351 0 0 4907826.901 4709690.727 7651836.785 0 4655062.797 7320623.824 0 0 5497064.578 0 0 0 7077206.305 0 6438456.681 0 4703146.857 5867807.161 0 0 2845650.673 0 0 3640508.595 0 2438608.545 3044895.499 3720677.615 5257911.259 6320206.199 5214093.527 5993019.497 6070792.15 4670745.722 4782054.767 5350573.029 3759292.516 6376390.925 0 4370341.526 6564902.144 4009524.609 3242103.099 6296744.485 5984261.045 7199633.525 3247895.962 3583812.413 6716845.904 6596457.111 6029621.579 4004927.776 4942102.184 5160430.207 6761394.853 4730192.936 4478654.843 5281951.704 6091097.578 6658555.792 6232609.485 8636459.458 5873347.568 5483636.838 5717311.795 4941131.654 4401009.202 0 0 0 0 6019543.282 0 0 3466778.094 3485231.31 4976718.817 4393553.76 3749968.844 5791365.038 4118983.802 6406184.21 4756287.271 0 6852374.105 4347034.142 4946153.654 4611659.78 4301978.594 6043011.546 6392186.229 6801959.399 5195584.846 5913871.721 4965833.67 3154777.111 3974501.741 4339435.065 7602633.928 4654369.244 5915902.681 6873090.833 4084624.662 4510799.025 5353279.432 5541417.512 6021758.261 7660388.87 6227535.287 6460417.496 6606389.747 6257590.856 4955613.152 6477062.533 5498760.795 4022274.785 2055784.286 0 1085806.92 4255857.025 2904597.703 0 5378689.568 4319258.902 6402074.364 4849244.6 5940714.707 5849695.907 4900184.938 6155515.994 7349414.411 3814881.825 4862752.717 4718086.65 0 4883206.037 3671687.326 0 0 4592720.125 4987030.147 4613026.27 4666500.923 5902614.202 7436929.721 3830451.299 4723193.802 4495574.122 0 5420513.053 4919620.025 4767482.014 5372590.711 5457123.275 0 7537130.785 7924100.957 5132478.058 4731414.341 4171346.628 5349933.4 0 1365966.506 3174182.411 7380484.859 510.6161_29.5 - - - - - 510.6161 29.5 4 510.6607_23.9 13840462.17 2447388.747 4550324.805 5616685.752 20520888.21 19275731.11 17624992.87 15992406.58 19153593.35 21683324.25 19297415.6 16838930.7 13214843.21 21436133.23 14950934.16 16529579.52 14735698.21 13484302.45 16592000.6 15870103.34 15782754.76 27119535.52 12579949 20380879.15 20991018.49 18464676.84 15005754.52 14769546.56 23024545.84 21347590.55 17465032.78 18807924.7 18559392.09 19477057.4 23436106.7 17390683.12 16450884.72 21775733.64 14956071.67 15819956.85 22560409.33 23274379.36 20222144.99 19656387.73 19460179.47 20821367.12 5385611.853 6048271.858 3502698.566 0 6021333.209 4264513.905 12372592.22 12307601.61 20969301.29 17125738.05 20633338.01 18533941.92 19068691.39 19017329.82 18595548 18878153.49 25958403.38 23457956.47 20711213.73 18591906.1 16687903.03 16132012.29 15629410.96 19552034.57 16262879.46 21529021.42 12031858.74 10781996.17 20607734.25 21664895.51 19191936.99 14257136.14 16406520.53 17404556.61 20564857.67 19408714 18358373.27 22520954.61 17051849.91 15137713.54 18715500.38 19931820.5 17543264.03 19249079.46 15249836.18 14753284.77 17318826.37 17309258.92 5295611.135 2751658.301 3188128.321 0 5267147.773 6254443.855 10289226.38 12294803.52 17846770.61 16168526.8 18848682.2 18484971.14 19539974.65 25242132.48 22975089.94 16424803.02 19034959.42 12134962.34 22896994.74 14032169.7 13826679.72 15171030.27 18651611.32 16531481.27 16533218.56 17159963.36 14144931.02 12168117.85 17631866.71 17672158.25 12686416.75 19765695.29 16569644.62 20441965.08 25334092.59 11925833.99 23049013.44 14288695.26 17773572.05 17040303.81 23899869.92 18015899.54 18783048.22 15256646.43 23238929.89 21400107.56 18613086.58 19052106 4896366.97 6311683.958 1593202.651 0 5503899.801 6641143.411 12727597.37 12091671.98 17038983.93 14099319.28 13187566.07 15405321.02 19240078.69 18979143.18 20453425.81 16786683.74 11966215.52 16182665.33 26268098.88 25044807.85 19086984.99 20449587.72 19927743.18 16688184.33 16096813.47 13648061.48 14478249.72 17604908.9 13508586.94 19040876.43 14642038.03 17770154.62 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46409377.94 53200426.26 41868008.42 52953617.31 54837927.09 18829362.38 18479883.55 6137672.787 38464411.37 510.8779_35.1 - - - - - 510.8779 35.1 4 510.9171_34.2 0 6320670.402 10857768.74 11356654.58 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 10448909.63 10835517.67 7859118.148 6794886.856 9540200.552 10139745.44 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 11650250.19 9060448.881 6007206.346 6561346.066 11590010.74 11274356.97 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 10218837.93 9276302.835 6652223.665 6255625.275 11475755.44 11191969.63 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 10067321.13 12489816.89 7725881.708 0 510.9171_34.2 C14357;C14358;C14359 234-Trichlorobiphenyl;PCB 21;235-Trichlorobiphenyl;PCB 26;236-Trichlorobiphenyl;PCB 24 2M-H;2M-H;2M-H Multiple NA;NA;NA 510.9171 34.2 4;4;4 510.947_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 58605.8858 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 0 212061.1179 0 0 0 0 0 0 71313.47568 0 0 0 0 0 0 0 0 0 0 0 0 714492.772 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152172.5632 152879.0379 108650.3837 149251.8102 161110.8719 0 0 0 0 0 0 0 0 0 0 0 63789.76227 0 0 0 0 0 0 0 0 0 469144.4013 85899.8708 378476.2264 458139.6162 555117.8688 0 40789.90854 0 0 206207.012 168163.7486 0 349249.3484 365539.3551 146765.3568 302407.1846 0 807972.0091 0 579135.4257 0 236421.7892 262554.627 0 222524.4382 0 0 0 0 0 0 510.947_67.3 C08075 Oxiconazole nitrate M+Na-2H Unique InChIKey=QRJJEGAJXVEBNE-MOHJPFBDSA-N 510.947 67.3 4 510.9814_194.5 0 0 0 0 0 0 42381.46342 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 66690.19282 57210.94968 0 76835.14579 0 0 0 0 0 0 0 0 0 117847.176 147666.6451 0 100314.5916 72045.51863 35416.67482 103785.1039 79266.15714 84476.76292 0 44857.72038 53591.00526 67810.90552 0 82008.61119 0 68433.1127 67008.86528 69461.84123 0 0 66248.55845 70975.81548 0 0 47931.38594 0 57414.1649 0 80301.90447 91079.36759 99434.20633 89660.62139 101662.7704 87171.98234 58395.84849 55083.35402 88681.78325 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 510.9814_194.5 C08098 Cefazolin sodium;Cefazolin sodium salt M+Cl Unique NA 510.9814 194.5 4 511.1437_252.4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 693586.2594 0 0 0 0 463681.6771 327820.6173 484053.4299 0 0 0 268401.1045 531752.729 791713.4606 118042.2802 0 0 713918.5464 219043.3047 85485.86519 364270.558 156564.0867 140394.0683 0 110161.6044 443389.1121 128777.4735 0 197958.606 0 0 0 0 0 0 0 0 0 0 0 0 0 239262.1274 409648.1072 126193.7213 111632.1003 133394.6385 350903.6327 641160.2365 536285.0026 901862.6786 488420.0437 285029.038 314101.8672 352137.6498 221240.2172 231264.4691 213515.2263 410959.7162 212787.5289 128366.2928 484416.3924 94464.57715 242587.6172 714210.9803 232169.7073 310635.4409 175562.7345 252767.0527 152973.4267 247645.1146 242079.1057 204059.9813 107024.5917 194157.5968 474383.8115 106888.6964 145661.8206 0 0 0 0 0 0 0 0 0 0 0 689066.1325 133228.129 195192.3588 164069.3822 142638.8111 148230.8347 368150.4909 46369.15607 126810.5251 213117.2455 274969.0657 266343.3845 504846.0595 300481.828 188263.0817 364961.5122 339693.6255 330983.9869 436913.3975 342702.0959 187011.6513 259837.159 312104.5522 123310.9044 77709.95527 341973.0666 573202.7059 428398.7264 466018.1335 229360.6538 481869.741 335566.1906 439615.4237 511920.8625 898838.1479 218561.4109 279605.8417 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137761.6966 293369.949 155203.8778 0 304273.311 185318.8225 278433.825 213346.0048 603101.4357 518776.3356 361848.3843 280017.3493 316649.9845 159679.2044 443175.7523 576444.7758 320667.6137 767306.0041 0 114063.6518 733267.9391 444694.4624 390934.2952 402754.4795 386689.1021 334278.0428 573954.9935 549989.1258 387356.0897 407746.0361 0 0 0 0 511.1437_252.4 C14123;C18452 BMS-268770;Benfuresate M+Na-2H;2M-H Multiple NA;NA 511.1437 252.4 4;4 511.2864_43.4 1613166.377 2400912.352 1713633.817 1713312.833 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 117671.9994 0 0 0 0 0 110693.6992 0 0 0 0 0 0 0 0 0 504077.2435 720541.8992 1156912.239 2433840.641 1962564.277 1190653.557 1143030.381 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 707413.6772 1039657.458 1544840.82 2517456.725 1122609.415 901619.6651 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 826465.9991 963693.2673 2146157.961 1845508.194 1386801.568 1271491.154 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 1238801.785 1262678.798 1958096.753 1887677.141 511.2864_43.4 C14339;C15206;C15844 33-Dimethylbisphenol A;22-Bis(4-hydroxy-3-methylphenyl)propane;33-Bis(4-hydroxyphenyl)pentane;44-(1-Ethylpropane-11-diyl)diphenol;Elaiophylin 2M-H;2M-H;M-2H Multiple NA;NA;NA 511.2864 43.4 4;4;4 511.303_199.2 2498506.311 2377554.765 1416544.867 1086465.097 0 0 0 0 0 0 0 0 0 0 0 0 0 134437.9874 0 0 0 0 0 0 0 0 0 0 0 2439183.569 0 0 0 0 0 1755178.232 0 0 0 0 0 0 0 0 0 0 802917.0413 917937.2878 977057.8094 785186.2767 1826217.975 1535815.934 0 0 0 0 0 0 0 350360.7592 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 0 0 0 0 0 0 0 0 0 1525963.438 1811595.306 1166880.878 0 960998.8993 903782.9144 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1895360.309 2417612.02 1753951.284 1512561.118 763197.0909 954277.5017 0 0 0 0 0 0 0 0 756805.3882 1027831.328 144886.0295 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1943812.28 2083358.464 2566644.121 1823955.152 511.303_199.2 C09131;C09866;C20437 Chanoclavine-I;Huperzine B;Fumigaclavine B;68-alpha-Dimethylergolin-9-beta-ol 2M-H;2M-H;2M-H Multiple NA;NA;NA 511.303 199.2 4;4;4 511.3453_190.8 0 0 0 0 0 0 0 0 46984.54208 0 0 83662.38428 96573.07944 0 0 0 0 0 63452.15225 0 0 85680.55899 0 94718.6005 0 0 36204.48155 89762.22532 0 0 73531.00295 0 0 0 94154.82115 0 0 0 0 0 49915.1589 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50208.93795 0 0 0 61851.31733 0 0 83931.53433 0 0 61196.78868 0 81654.51059 75331.21077 0 0 150904.1208 62454.78577 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 105104.6022 0 0 20078.80053 151613.2261 211316.2239 0 0 0 0 67137.84886 0 0 0 35041.3941 0 0 0 0 0 0 0 0 0 208029.4892 0 0 0 0 22568.09113 117259.5838 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 42382.47209 0 37892.53529 0 0 0 0 0 0 0 0 97872.30109 0 302635.8736 0 104238.009 45036.35042 235971.9568 0 0 0 0 0 0 0 0 0 511.3453_190.8 C17734 Acetoxolone;Acetylglycyrrhetinic acid M-H Unique NA 511.3453 190.8 3 511.4687_252.1 132163426.2 87873339.56 106918529.8 108992098.8 0 149750.7393 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 483930.2958 505839.5116 0 0 0 0 0 0 0 0 0 364267.0517 0 0 0 0 0 0 0 0 881298.9167 895971.8313 97472349.11 92700230.15 62501837.77 39548170.09 122640507.2 128605914.6 1320917.503 1320069.94 1178772.647 605917.1359 955840.1525 325450.0791 775826.2883 373483.1079 330901.8199 663494.1812 1939675.149 1371495.743 1080568.966 577469.7413 2903744.903 4384461.001 640391.2677 662974.2868 1077515.217 596076.157 3029637.59 2779414.844 1300755.61 968619.6285 628859.7907 3340966.858 682063.5817 2175665.995 771727.2826 1148341.157 1299009.589 933169.6431 630075.4014 872010.1214 977191.1565 2008442.122 936933.4095 999960.5131 755321.1644 1537753.436 3657639.766 3230132.602 122215216.8 130670722 41999818.47 65103803.17 126873227.7 127032403.7 796531.0139 865113.6119 86940.19964 603576.226 261236.1657 535593.4138 1077616.27 392373.85 292428.3849 755940.2854 193559.401 75544.26925 287379.4416 312587.7902 269197.3153 741783.7737 302812.7362 392262.5092 697956.8874 682959.4446 2249273.232 1964299.44 420205.7021 980208.1448 903643.6957 603110.7206 737518.1328 1448287.258 1741918.779 520501.9748 469295.2612 1387297.098 1192428.254 580683.6549 1075082.846 1084904.339 1679981.942 1189120.48 845007.9187 1219048.785 2811672.021 2451553.235 110467873.9 108909944.3 64160383.73 41876289.46 95115852.2 94544334.06 0 0 0 0 493754.7572 0 0 0 0 1082669.645 0 0 0 0 0 6031367.784 0 666733.9784 0 361413.3008 488131.4156 0 0 0 0 0 0 0 0 422615.5918 0 0 0 0 0 0 0 155423.7429 229127.8415 114951821.1 108794376.6 56061010.83 124982673.9 511.4687_252.1 C00249 Hexadecanoic acid;Hexadecanoate;Hexadecylic acid;Palmitic acid;Palmitate;Cetylic acid 2M-H Unique InChIKey=IPCSVZSSVZVIGE-UHFFFAOYSA-N 511.4687 252.1 1 511.6139_31.3 4580819.54 1641727.76 1822347.739 1706478.137 0 0 2451760.696 3725199.564 0 3681621.114 1976587.125 1719504.738 866413.3067 1955146.411 2824919.743 2365740.924 2305092.076 1899985.512 4116272.857 1585479.718 1391492.126 2907847.155 1596843.239 4349542.934 850496.7797 1118823.228 1690671.949 1571102.686 3783627.891 2688072.15 2835709.952 2546413.386 0 4007656.875 2639555.321 0 1143767.167 1187758.981 3372787.209 2097585.919 4257559.369 2179918.902 2287967.195 5183442.038 0 0 1746391.165 1540435.25 1989714.193 0 1537023.66 2602409.526 1589908.117 1725486.188 1978314.601 1905072.536 2354656.33 3595323.829 3653313.949 1515988.619 2920789.505 2336919.193 3886581.551 5159808.768 6376965.721 3169019.465 2272547.772 2005065.964 1098874.586 1962569.631 2384321.212 1351543.155 1586719.543 1265563.4 4161679.817 3560396.208 2001872.546 1527568.997 2423435.567 2262692.462 2444448.12 1416142.578 1399113.322 4087555.151 2556357.876 1850589.64 3721689.425 4013436.712 1895673.23 2325886.504 2247218.742 2086804.321 1396734.692 1437037.151 1977215.76 2066276.835 1495859.705 2663288.66 3135131.08 1375450.627 1619631.151 1348082.218 1624789.72 2011441.942 1246269.005 4225647.987 2013437.919 4080728.923 464498.8646 0 2466142.47 1961433.907 3892675.52 2252095.282 1963898.29 2836077.422 3880226.852 4858908.598 3039581.107 2598272.748 3223138.016 1487211.418 2111269.883 2270481.218 2808329.51 2601223.506 2099626.298 4000330.026 2542636.209 2174540.845 3259446.837 3042066.137 2847181.482 2603028.68 1775560.403 2378388.281 2930115.117 2410051.675 2397380.658 4783989.08 2542536.793 1603352.462 1266125.924 2075457.38 743388.1771 2047704.916 1567455.314 3774827.018 2369213.545 2096732.184 2297870.124 2369278.988 2651608.063 4491053.045 2346032.088 2082199.075 2925677.599 1487960.357 2466493.029 2163190.03 2921348.506 1832756.309 1311257.776 1468198.417 496419.8752 2372998.561 2752400.524 2008067.258 1961789.462 2463578.879 2566974.1 2346661.284 2281495.194 2099027.403 1264214.337 2440129.66 2909822.365 2362665.797 3082518.792 2314840.888 996916.681 2530510.654 4320085.304 1501940.193 4929788.521 2040449.268 2814525.855 4530010.606 0 2748672.825 3592668.479 511.6139_31.3 - - - - - 511.6139 31.3 4 511.6508_31.3 0 0 0 0 0 0 0 0 0 0 0 0 1038792.442 0 0 0 0 0 2677144.379 0 0 0 0 0 0 0 0 0 0 0 0 0 1550441.575 0 0 0 0 1769206.29 0 0 0 0 0 0 0 0 0 0 2096616.391 0 480909.87 0 1287151.628 1166780.353 1282600.927 1532427.008 1471643.495 1612139.946 1278052.595 1074668.764 1408115.396 1349160.172 0 0 0 1289776.726 1326899.48 1149119.665 3415245.868 1266645.594 1300331.156 3645803.649 1235531.091 1185396.308 0 0 1355298.677 2412710.821 1207318.34 811790.3946 0 5920034.004 0 0 1503236.385 0 1187784.796 0 1430004.057 1369665.775 1054972.672 1576840.959 0 0 0 0 596763.1688 1045481.193 0 0 1394616.367 1028460.251 1142978.906 1169917.717 0 0 1420354.719 3762845.931 3864267.887 0 0 1340263.835 0 0 1171120.523 1355793.233 0 0 0 1056812.417 0 1035842.855 0 0 0 0 1279913.345 0 0 0 0 0 0 0 0 0 1525260.496 1643374.027 0 0 0 0 0 0 604250.9122 0 0 2184950.575 1220553.685 1187010.233 0 1369906.075 1429829.745 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1121503.101 940278.4649 0 0 0 1044682.602 0 1169220.701 3731173.259 0 0 0 0 0 0 0 0 0 0 0 0 0 732527.9267 0 511.6508_31.3 C16163 (6Z9Z12Z15Z)-Octadecatetraenoyl-CoA;Stearidonoyl-CoA M-2H Unique InChIKey=DDHCSALWDPRVCN-PIYOKYFNSA-N 511.6508 31.3 4 511.7685_25.5 1038830.183 0 614567.4148 0 2008124.625 1319628.127 1414657.445 1367416.95 1452916.372 1521868.418 1087686.63 1623390.81 0 1858534.021 844258.1197 2057590.945 379233.4159 1474237.986 805530.7563 703373.1772 3016816.454 1585035.966 2305257.21 1509683.511 979294.929 2648681.11 727874.2096 2021347.895 1551657.876 1385732.631 2295100.256 937868.8918 788105.7304 890508.559 998534.7086 829494.8408 892920.1794 969523.2678 1988647.724 1491629.336 1799845.296 1013932.013 1733126.739 1436344.146 654671.8682 1683794.192 0 0 0 0 0 0 1165345.911 1497456.927 1665458.508 1229075.029 548367.6572 1780604.626 4201914.039 856019.4846 360544.2055 1076459.819 1540299.116 2059880.607 2895906.079 2922085.215 2040651.117 1007971.637 1851112.621 1012959.073 612674.8576 1048122.375 989192.7647 758954.4557 880557.1134 1902210.552 1159634.136 1702010.023 943129.2516 1198155.623 2150587.963 1961438.804 1205381.441 803664.4813 1571899.555 1158099.258 904134.2686 1918142.321 1111028.698 1714461.046 1142384.423 1260291.443 1449413.229 1195298.306 0 0 0 0 0 0 1467575.069 1270237.075 2094296.001 1508590.898 885731.5116 1566847.77 2383773.312 1446645.87 2016111.89 885453.8163 1140371.828 1004288.462 1399423.662 1262175.331 543237.4167 1462145.334 705339.2563 1157737.947 1502370.07 2851168.455 1231963.431 1196161.05 2319215.238 1315113.547 0 964020.3787 1162923.851 1827920.234 1168535.781 2539955.951 1360111.483 1132036.452 1219533.065 1467005.68 1973632.177 2232152.101 1611939.174 1699267.363 904487.4621 1823856.399 1449399.343 2614278.064 0 223403.714 0 0 0 510941.9581 1202416.308 1243951.488 991277.6854 2312248.211 1336404.858 1238254.617 1644573.14 773816.3981 1627303.564 1559562.625 1994580.336 1198158.18 811615.9183 1208026.62 525400.7249 1712187.36 1478058.507 1881217.257 1691281.55 1202952.035 772318.3915 1285903.473 1808709.756 1211533.796 1200621.586 1061492.557 1748186.699 780805.0165 938605.3217 1396869.429 1004864.629 1489649.148 2483746.973 2795093.353 2629666.549 1669869.646 1765654.346 890524.0639 1427360.221 0 1703156.041 0 892558.5769 511.7685_25.5 - - - - - 511.7685 25.5 4 511.8805_26.9 2382217.554 1134967.763 417573.4922 1585369.399 3728797.057 3868425.877 3649591.676 1598339.285 3084901.742 2840381.688 2072511.202 2580710.407 984971.9044 1878127.11 2502760.744 884104.1151 1391841.525 2791855.916 2111198.765 3436653.493 2168064.957 2658903.156 3196530.653 3854214.831 2851733.935 3466242.601 3149625.567 1636010.831 2304616.608 2633858.874 2729992.582 2633037.866 2100799.225 2701870.115 2457527.805 2943682.029 2490694.474 3183756.116 3462519.459 3184365.185 3313118.788 2116770.782 2128752.751 2396137.1 3758311.682 4052961.942 1057355.306 2029650.212 2746360.762 76030.69379 672345.8863 933850.3778 4128765.567 3856280.517 3924911.047 3029635.395 2989644.173 3222630.642 2954413.073 2914863.63 3891268.394 3919957.585 3536910.218 3158808.161 3281512.702 3808164.483 2616623.71 2449607.32 2851899.927 2866368.417 2675717.042 2643101.727 3662725.467 3973233.135 2815530.311 1953443.144 2187278.284 2797836.349 2743087.77 2598381.03 2385894.061 2459700.409 2524381.016 2203776.672 2155431.109 1256987.042 1947587.216 2273676.46 2807822.825 1732466.204 2725049.189 1930774.529 2764630.91 2789283.453 704931.8578 898886.9534 58543.76504 1089597.085 1221266.88 936458.7538 4704138.29 4436758.135 2439078.981 3395051.491 2210167.215 3162364.755 2976003.804 2425748.564 2734908.429 2326549.983 1544548.319 2910540.037 2591253.43 2094469.718 3073001.639 2553557.203 2809124.878 2453671.943 2454382.542 2872505.746 4584365.05 5076802.147 2974177.002 2572843.988 918791.923 1752951.913 3517541.893 2364066.45 1053697.406 1359082.302 2123340.446 2120317.234 1836731.901 2798422.623 2103320.547 3161100.451 2528272.89 2562662.369 2263534.616 2449401.665 3324912.192 3324009.52 1479960.488 2068140.262 1299806.375 3018156.208 853693.383 1063039.095 4369702.679 4065066.968 2377488.934 3711489.989 3430429.199 3441265.998 2729216.194 2522692.044 2801177.498 2592928.813 2336901.185 2462927.992 2199837.858 1736194.151 2220128.707 2424025.281 2728074.254 2549475.862 2535237.134 4503857.802 4469982.81 1865601.227 1250444.278 2991441.511 3794965.293 2052476.69 2009549.955 1684078.068 2361317.35 3495565.304 1553388.102 2205215.964 3092921.555 2121834.627 2794326.498 3340141.118 2231379.28 3205400.213 3423680.766 1085251.014 1070303.869 214838.8785 2331347.25 511.8805_26.9 - - - - - 511.8805 26.9 4 512.0848_191.5 286118.7593 566390.6195 307486.1195 220372.7897 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 80472.42336 46428.27429 466630.3124 371237.2032 275044.1353 307758.1834 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136387.0991 245329.0959 235436.4158 387016.5434 184960.7502 256613.3409 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150590.9083 101872.7584 155807.8174 170128.5658 126662.2618 114079.2527 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152262.3152 158744.2111 162552.993 131328.9979 512.0848_191.5 C11910;C12443;C17254;C18030;C18092 dTDP-3-amino-346-trideoxy-D-glucose;dTDP-3-amino-346-trideoxy-alpha-D-glucose;dTDP-beta-L-daunosamine;8-Methylthiooctyl glucosinolate;dTDP-26-dideoxy-D-kanosamine;dTDP-(3-amino-236-trideoxy-alpha-D-arabino-hexopyranosyl) ester;dTDP-L-ristosamine;dTDP-3-amino-236-trideoxy-L-allose;dTDP-3-amino-236-trideoxy-L-ribo-hexose M-H2O-H;M-H2O-H;M+Cl;M-H2O-H;M-H2O-H Multiple NA;NA;NA;NA;NA 512.0848 191.5 4;4;4;4;4 512.2643_40.9 2259401.687 3144634.592 1858237.276 2241597.147 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 1090697.166 1059266.177 3921259.093 3611506.757 2234995.342 2633521.127 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2348809.38 2397205.501 2727079.55 3981109.574 1922784.469 2130884.191 0 0 0 632382.4603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313421.9435 0 575825.4031 0 0 0 0 0 0 0 0 0 0 0 0 2166595.239 2215090.535 3609617.279 3439442.706 1786422.534 2210706.814 0 0 0 0 260749.7053 0 0 0 0 0 364780.3988 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 688324.73 0 0 0 0 0 0 0 0 0 0 0 0 2024880.78 2061854.375 3521373.846 4075246.49 512.2643_40.9 - - - - - 512.2643 40.9 4 512.2961_192 66484876.35 82202431.36 61878795.51 61562461.2 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 5551805.369 0 0 0 0 0 5584871.37 0 0 0 0 0 0 0 0 0 0 67593894.14 66123545.32 84466917.82 60329767.44 63465447.31 64051527.22 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 71341845.79 65824434.71 59399038.09 65407339.83 63998504.56 63777185.1 0 0 0 0 0 3082008.753 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 68690456.7 66192627.66 69881162.47 70866118.99 61710299.22 61024255.39 0 0 0 0 0 0 0 0 4693620.274 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4593805.419 0 0 0 0 0 0 0 0 0 0 0 0 0 0 71871698.28 68367121.54 78867973.07 70878430.87 512.2961_192 - - - - - 512.2961 192 4 512.4723_252.2 45065673.23 30479865.32 36965309.36 37199126.54 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 64043.69187 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183490.7936 234520.9832 34159224.35 32109851.25 21928950.89 17052549.12 45014458 46270651.12 597750.5437 659814.5169 331690.9741 323280.2937 396263.1705 1948433.056 341180.7042 676720.1985 519200.7809 308227.9579 793411.2201 532311.1697 424492.239 273216.842 1230277.37 1557904.833 280547.6167 301899.1884 794958.1004 293679.4068 1340536.896 1156079.76 807801.8301 391079.7945 394127.7566 1515947.308 910068.4276 1119225.999 1115000.114 403151.796 541483.7337 348443.851 285541.378 317411.2224 364757.1469 1585989.229 503597.1496 421239.2532 290281.7488 490970.8563 1477702.467 1404723.871 43892794.68 47008481.81 14761360.35 24971655.6 44905427.02 46166748.93 581536.6973 696218.7598 222587.0991 260419.714 247149.3226 420619.2217 427780.0214 272114.8667 299071.5559 305497.7972 230584.2884 509282.816 450656.0216 213102.4864 787972.7622 502734.7204 2157832.53 319761.0437 380296.6028 264820.199 1139824.49 1026719.097 307524.6977 420670.7095 312585.9419 295533.2044 387624.1655 700378.3966 766878.8097 329909.2761 340832.6849 636040.4683 465389.5227 362238.4243 533301.2718 701516.8476 875945.2767 560468.4886 407330.8097 351923.7149 1374089.103 1076116.429 40442081.21 39064543.48 23529099.15 13945975.25 31253567.22 31335717.96 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1585099.903 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 37373956.48 36050872.53 17755987.65 41432583.18 512.4723_252.2 - - - - - 512.4723 252.2 4 512.6131_31.5 2576065.362 0 0 0 0 0 0 0 0 1434918.133 0 1226221.397 0 0 0 0 0 0 0 1433913.03 0 0 0 0 0 0 0 0 0 0 0 2245583.552 0 0 0 0 0 0 2104233.328 0 0 0 1401217.897 2587285.76 0 0 0 0 0 2992403.703 3186324.019 0 0 1349584.699 0 1812971.533 1652151.796 0 1384261.183 0 0 1609165.906 0 0 1632861.522 0 1506720.8 0 0 0 0 1971641.343 0 728447.0657 1772297.6 0 0 0 0 0 1563123.061 0 0 2515924.388 0 0 1609786.175 0 0 0 1569915.806 1764769.31 0 1328797.342 0 0 3312254.778 4103097.103 0 0 0 1411752.585 0 0 0 0 2127410.015 2848456.818 2015791.349 1331233.918 0 1807843.352 0 0 0 1979862.023 2054729.326 1870136.691 0 0 1349097.02 1171006.422 0 0 0 898240.1099 0 0 0 0 0 2086962.674 1647238.426 1236533.808 0 0 1907254.522 0 0 0 0 0 0 0 0 0 0 1387614.271 1626490.898 0 0 1681416.648 1885198.781 1630824.083 1619104.874 0 0 0 1460903.128 0 0 1663602.762 0 0 0 0 0 1209457.555 0 0 0 1333457.59 1986482.436 0 0 1838913.095 0 0 0 0 0 0 0 0 0 0 1517600.733 1236871.088 0 0 0 512.6131_31.5 - - - - - 512.6131 31.5 4 512.6569_24.4 13095772.54 0 4773729.885 5032061.413 21672871.21 22088252.69 20049237.92 20375223.47 20974872.47 24083629.86 22685846.04 16479923.96 15768212.06 23684856.99 16699414.42 19399070.97 13105757.36 13511299.3 19507953.17 18631490.3 19033781.7 28774975.61 13062921.83 24514192.41 22206616.42 19870260.94 17036807.28 16900124.02 24455453.69 22565251.89 22728993.63 19765217.56 19601402.26 21986895.69 26547669.92 19375638.85 19375126.26 23481253.79 17249414.21 20415867.89 27551974.32 22914069.6 21172545.86 24081312.6 20807599.73 22012240.59 5107863.705 4417787.488 0 2945089.538 5533628.196 6764374.028 14159135.54 14314797.78 24604076.1 18846799.1 24106750.36 21320163.11 22009144.33 20420324.87 20053527.35 22188127.3 25611628.22 26699699.93 24681403.84 21145235.05 19997215.11 17920300.9 20826891.95 23078610.39 19540372.92 24210316.12 15885189.92 13028483.67 20628941.95 25547680.25 20475339.64 16828439.76 18433536.41 20032973.15 24180075.68 21160701.68 18858756.91 25099020.58 18229442.3 21022742.31 20519844.13 20939491.85 20514225.93 22615465.94 17468856.86 16952780.45 17783339.2 18658847.59 5305958.293 5811606.189 2175379.777 3643957.541 6328044.88 6134682.766 13845266.99 14104441.5 21583066.73 18734827.15 19558053.28 22121154.26 23789746.57 27455605.75 27771456.65 17122039.96 19887711.29 14677823.64 24832756.14 18286970.51 15679213.73 18210917.19 21637601.07 19427097.18 19725071.55 20120481.82 16401558.85 13225249.23 20764864.82 17400664.44 15160862.7 19574519.8 20165355.14 24409455.62 26609384.04 15861500.38 25698199.82 17455465.12 18236194.85 19458966.05 27210976.86 18222322.37 24158553.52 20765897.1 22927879.17 23245417.32 19262942.51 18164250.5 5229256.417 6458364.579 4399201.99 5176596.677 6659021.698 6931210.037 16516446.07 13863865.38 21702517.39 15354518.98 15056382.63 18104459.09 19911014.05 22002677.49 21285707.63 20057939.94 14456943.59 20602259.47 26487529.86 26896658.2 25235488.83 21319766.84 20253836.11 20255579.13 18565898.95 14972678.56 14796575 24555076.87 16465088.69 21770285.2 14076714.9 19343716.67 23623041.45 21485751.68 20389077.88 19109020.68 29365783.86 20607853.43 20212166.52 22995547.63 23878246.71 24882526.43 23951260.2 19820499.68 20707637.02 7007014.903 7154347.396 3978888.789 19322238.95 512.6569_24.4 C03035;C16162 gamma-Linolenoyl-CoA;(9Z12Z15Z)-Octadecatrienoyl-CoA;alpha-Linolenoyl-CoA M-2H;M-2H Multiple InChIKey=XZQYPTBYQYZGRU-FHDVEODPSA-N;NA 512.6569 24.4 4;4 512.7348_44.2 252817.6463 6970635.532 3178474.274 3351694.769 922904.681 1020413.767 428619.3167 192469.2946 140156.7096 984645.7036 642848.6738 597438.3799 1555393.051 514713.4729 264002.8349 213266.685 69944.71955 151742.6162 230165.804 618929.1604 128666.0616 890426.2692 165515.5892 800199.3591 820484.3938 763262.619 154373.073 149026.5273 671358.4119 507160.6078 363287.2062 633128.5697 97175.14873 381792.9325 331302.472 182783.3859 174311.8437 676285.7052 165627.6581 579625.4689 467418.9857 637905.0012 926766.4583 623187.4889 754134.181 939975.3515 2899810.219 3270466.699 7540742.075 5731935.795 4541546.892 4314665.512 467694.0779 294039.372 391775.2842 212445.1951 396328.7682 318212.5148 257623.4462 438976.1395 515349.63 615230.147 507258.1272 341936.3912 632909.0181 0 522115.7786 338375.9272 232659.6523 726317.7086 263894.3518 590810.1067 409083.8091 393271.8737 426552.3467 356084.8459 267225.6573 305906.3784 551081.3385 236618.6999 556253.5142 626042.228 576342.7126 453541.6409 736848.1382 245322.7401 275841.7266 300630.665 275051.7996 338294.4728 422862.2797 355598.2914 685255.9837 638250.9811 4666039.681 4452778.208 6443299.841 5444806.187 4935674.076 5107874.597 407020.1333 379030.8795 332478.4706 473904.7209 207338.1743 438186.3126 379416.9932 392463.7219 904499.2912 497427.2268 221494.7081 372115.244 361024.4379 306676.2281 338544.0042 278548.4298 375369.3198 443954.4735 238698.6782 720272.3814 336207.7632 294115.5823 289355.8082 420188.5639 282391.2746 339793.6214 406912.9198 258681.8695 430634.64 295369.9083 487718.606 242474.8767 253445.2487 293149.5739 656825.509 287244.4984 489405.5894 254250.2557 544170.1571 443523.8083 627529.4091 497846.6635 4719511.657 4818975.397 5239077.529 5211167.636 4676003.393 4375554.174 0 207521.1016 380899.8219 235966.6838 316481.3385 507598.8867 482966.9714 334267.0698 399816.41 395245.0449 160448.8018 0 854215.6168 413067.5058 622983.5211 312754.9259 398921.9675 196852.2839 228851.4946 0 283164.0021 194340.8784 0 274928.6474 0 188401.5526 418370.1858 401871.1963 260889.3317 0 161035.9575 229058.4217 167904.3862 390826.9783 238773.9951 378233.5659 237656.2438 227469.2214 430758.223 4437581.614 4360198.112 4940825.624 460609.0128 512.7348_44.2 - - - - - 512.7348 44.2 4 512.7522_45.9 430305.5406 0 0 0 839467.0283 928667.5914 683870.3961 598219.6403 344988.4903 1013042.315 830033.4029 694036.9689 522399.3424 817892.3055 524079.676 946346.5134 334530.8589 588133.0604 667013.8111 767197.9834 769734.627 958683.7381 366741.2698 754473.5639 739442.842 805443.5244 452083.619 348991.0287 797299.9056 828264.8842 405830.3508 806778.5873 554522.5321 891435.9368 561635.037 348813.695 422034.2223 506488.6981 402031.8908 722086.3012 441990.2928 886425.5355 1004778.466 621281.9427 804957.0613 1004849.062 0 0 0 0 0 0 495309.0065 536202.2463 1136094.508 596755.1889 686305.0747 579158.27 810904.3912 774111.906 804643.2253 957987.6878 1283684.653 872911.9811 724043.7315 366560.9354 660020.1373 579556.5082 283905.9796 1040953.424 650925.3383 815850.4357 482209.0464 476704.0855 688109.1464 509539.8165 554932.4557 615772.5854 741520.2433 329543.9074 754247.9993 909598.7033 838827.027 372785.0843 797375.2776 606805.9222 110446.8301 418706.1314 519354.6171 524355.5769 690767.8639 672525.3843 735260.7045 823924.6224 0 0 0 0 0 0 600058.1635 672318.9912 956631.4254 652158.5776 392672.6104 753692.3372 513918.6933 724141.0708 1045322.093 402469.8235 576943.4335 506167.4618 1086052.521 437509.1822 397423.3391 520922.0274 847746.7174 926417.7472 336185.2877 991881.0543 554693.2827 568897.6617 307494.9541 730939.4016 251597.9275 532544.4182 736858.5681 569869.1991 698263.2529 449977.5154 750221.056 437227.6065 519440.8178 491878.4076 967707.2757 432044.1831 840923.2676 594942.8044 1137300.916 534122.0523 854513.4469 776054.7131 0 0 0 0 0 0 619795.6049 571885.5541 942881.6097 608139.3789 387131.4425 729275.5093 784468.9955 394882.0581 674283.1032 350246.2823 362252.492 327933.2106 1281636.212 918072.0941 1027077.594 815774.4831 800292.9183 716579.7672 529773.5145 613994.3828 568277.7511 478677.0861 0 561197.0012 0 702425.4919 871195.539 955146.2937 689641.4512 428482.5082 443264.9081 630179.5274 524415.7925 319566.5111 556853.1084 731363.3712 609119.8954 721847.9864 849228.0362 0 0 0 454255.2819 512.7522_45.9 - - - - - 512.7522 45.9 4 512.7807_188.7 69099.58555 55327.76255 0 0 0 0 120107.1385 0 95743.03162 0 114319.1825 227244.3202 61908.62919 56425.71808 0 0 197392.4957 0 93337.00526 0 0 188981.7032 239326.9809 25171.57979 0 0 197955.2065 111856.5074 75043.23973 0 0 191292.9716 101444.9845 185462.7866 0 0 98651.17179 0 168465.5905 0 113293.8404 35132.48774 0 0 129604.0418 0 585230.8651 0 0 0 0 0 0 0 0 56500.95468 0 81441.39103 113328.3477 274320.7683 133400.9185 120401.4172 0 142198.3621 183568.5218 111395.0535 213910.6672 142888.1118 76200.71857 0 103709.7599 163093.7871 272258.3598 205569.8265 92228.848 179974.4129 134176.7443 112425.4027 310660.3157 79578.21183 110314.2556 44888.36327 259255.1532 90738.47566 135905.1088 113753.3133 163528.1584 221095.4647 156433.9974 92093.46325 37519.44252 174368.0591 102058.636 205780.1716 0 0 0 0 0 0 0 0 0 0 159888.3254 123943.0929 181702.4364 56036.16757 100613.2949 228330.5963 123252.8953 58369.19395 142295.737 233703.3798 186835.3738 0 174848.662 138261.2011 150261.8846 187931.2139 217107.666 269130.0326 50293.13638 145017.8728 216984.7158 65279.55335 124115.8752 87876.30748 142376.3066 319124.1868 81820.07931 267651.836 75346.09994 140645.6896 232738.64 74822.16448 94151.42424 240844.9694 284160.693 146761.0643 102669.9162 110607.6548 134313.5221 0 0 0 49724.15032 42557.35831 0 0 86490.39429 84573.15757 153836.7665 0 123662.9088 113562.8661 0 108712.1537 105462.3272 143913.6372 87520.81337 71306.23061 136901.2505 90164.38524 98031.62814 152075.9608 96085.35602 226455.6522 203095.8852 70942.27525 155177.3466 161671.3727 249454.1648 138082.0234 131870.9237 94720.57968 115391.4211 87850.10631 587465.384 106362.087 109703.6338 208463.6078 114247.7865 77677.58771 170609.7743 231851.0597 121441.5881 0 0 0 58477.53562 512.7807_188.7 - - - - - 512.7807 188.7 4 512.8097_148.4 0 72511.6043 91424.55771 70736.85285 0 123200.4313 117438.458 84339.91607 180315.2834 131583.6716 0 120286.8341 154218.1097 117979.2496 204078.8618 0 143186.8153 56947.24953 186317.9536 0 121482.5542 195614.4834 194325.0079 109756.7328 105796.6864 0 186591.4552 235049.7596 145867.48 46557.87822 147060.6767 108909.2467 169068.1382 196307.8457 132411.5525 125106.7897 334621.4104 151009.4647 232587.0808 104165.5766 251007.382 251601.9422 149621.1871 111225.7603 65770.7322 0 103389.9114 39624.06036 75450.82409 75077.18277 35728.15559 57595.82862 95059.66636 71191.58147 162241.0522 152404.6969 0 193225.2273 157190.9342 227473.4911 161743.4487 89004.83517 393742.3811 0 151654.8497 0 195608.6759 165294.2003 123538.4506 103468.1161 116263.2125 202968.4869 117804.5376 123704.974 100361.2085 118195.6054 163683.0533 227110.4504 0 115246.6984 193984.089 110875.9501 151634.0343 156201.9555 137285.3202 0 210254.2147 156801.5054 108688.6911 92696.54157 0 223032.921 170530.3459 0 62778.05082 127715.7957 66219.64427 74502.54941 153210.6109 98919.7822 147262.4931 97278.18253 0 224217.2416 171069.4686 195582.8304 113508.5561 238797.9919 83728.46608 113408.1067 164463.2605 133756.9065 233831.0689 191216.1352 134843.4884 0 153643.7315 140073.6475 0 145635.2433 109815.0726 62415.29011 191023.26 219833.5733 129996.611 93281.49914 221523.469 231068.1698 164869.6872 122112.4887 198943.7971 0 137260.4465 172697.027 112128.3409 0 97408.72049 104548.8073 0 215344.3638 116681.1222 89798.32676 31277.97566 0 31513.12915 34087.21788 105511.8171 26572.62638 129895.1605 94132.15081 150447.7188 100616.2811 169139.2972 0 216023.1103 88988.69876 0 0 84883.91815 0 209748.2598 333253.249 76995.84281 0 103662.1062 211726.4363 204710.0915 0 149436.4147 0 0 164410.38 0 0 179671.5416 0 233083.4336 232310.2255 32396.0766 106912.7035 141841.492 108982.8021 149078.7073 0 0 0 0 0 0 81401.82526 68017.58101 512.8097_148.4 - - - - - 512.8097 148.4 4 512.8372_155.6 43157.63295 0 59172.20417 53648.95314 16040.33706 14151.98813 141810.8198 65657.89224 78164.09481 25320.84937 61250.3533 39275.01223 72214.41295 86452.42821 312587.5608 234787.0892 33157.3148 147139.9659 239322.3356 186181.8018 73299.20914 12841.25795 4422.477682 14625.51028 14859.53197 11702.45675 129670.2598 24546.25584 69157.26004 14098.7658 112275.1693 27609.6702 17627.8755 19104.79499 111267.0759 0 12523.22848 6092.71944 21161.68128 4565.708348 8851.670797 11426.95296 60229.21518 42454.91565 18676.92925 9406.3309 13729.86205 39848.58713 10979.38974 34403.80066 10401.34126 8923.791794 8755.798119 7157.641726 0 237368.2867 119050.6011 223907.0865 199913.6459 50202.84916 118789.5154 119028.1306 96747.03315 63987.34931 0 0 89503.28039 42214.66583 0 11383.92847 5346.703536 88526.50188 4126.418268 4227.61191 27384.29424 153563.4419 82175.14864 87863.39308 0 0 0 112092.5446 60891.92444 56191.92305 17357.10487 49724.5487 0 63415.95681 25621.5071 14706.35116 5087.910731 237034.4394 20289.58045 10342.48997 18548.80522 4750.089055 11980.39009 11080.47753 21331.8096 17230.87198 19407.02839 17961.92453 6614.823228 0 7436.144166 69939.9224 19679.65513 184015.2883 40230.28699 62082.52431 13234.37044 113491.7908 84439.536 82024.95769 72663.35624 67413.62177 77434.62776 40536.71378 17321.94996 122423.5042 14259.70604 23874.70666 29806.91875 122454.4707 5435.667047 70246.34919 37601.16945 80673.36054 222216.2245 119083.9785 13561.84636 17524.14306 27462.77408 17389.95484 20161.96361 100415.4224 12910.94243 15033.66644 29893.13924 22925.87655 24755.53187 42668.34318 31237.04536 13941.13553 5500.028816 131645.5915 13800.26817 18305.92916 21098.21775 19883.81462 36764.90914 205578.475 129806.6906 0 17957.64652 5813.091091 40382.43629 26793.90994 0 15832.83413 15173.74396 15959.67296 16758.70514 71923.37351 132126.2163 23830.49376 13155.06737 34977.63479 22750.26724 38401.23481 13970.87163 20614.97231 24033.33106 37762.84766 21693.10232 15784.09029 25070.57913 29881.02019 24593.09909 22474.57624 34853.4166 23112.43926 42285.01866 50401.13108 55863.58659 49786.32966 65543.69509 0 35426.02576 139254.3486 43763.05786 512.8372_155.6 - - - - - 512.8372 155.6 4 512.8397_32.5 2737926.5 1412391.015 1528615.124 943542.2352 3622924.42 2186871.715 1816982.432 2259719.545 2217900.914 2095069.382 2615240.082 1131526.104 1309580.406 1887061.956 2109380.783 2047299.857 2353698.314 1779732.882 1587335.873 1521800.854 2875666.863 2150317.02 1980890.343 1699884.706 1586392.331 1641502.169 1316370.393 3276952.229 2752262.77 1429516.949 1789221.836 2039435.257 2008268.549 2988037.813 1316416.034 535716.7381 2046798.39 1456376.426 1619263.265 891704.2186 1672442.719 2907080.793 2181295.312 1694829.957 3819053.757 1316193.68 0 0 201830.0685 755739.0006 2410380.166 2564980.369 764215.9929 3037062.355 1426019.103 2162074.51 2552690.991 2147008.664 3286110.505 2395518.173 1231287.716 1751122.853 2104630.012 4598138.818 1178940.246 866598.6104 1424856.282 1760996.843 665078.5479 1053882.963 888881.1704 2462393.022 977244.7266 768401.028 871549.2776 2232166.311 2861041.278 2464826.638 2468222.203 2110745.955 1740314.258 2584291.196 2228454.187 1314983.51 2856014.188 805791.8522 1400333.617 1679609.163 2765144.098 1694427.16 589881.1304 2403297.367 1936340.98 1490507.136 1320881.752 2299188.572 1377386.387 390042.2146 909187.535 1127399.653 1941609.312 2321568.086 1112558.212 1858207.007 880517.2675 1660622.602 758017.0181 2848353.919 3197365.664 1224563.891 959608.0255 2452626.413 2630831.553 2049090.136 1258826.234 2302883.01 1531105.893 2075170.677 1459081.594 2677412.504 937434.2587 1121339.324 1863312.059 2664612.674 1363117.34 2721932.391 1639536.192 2460476.138 2637265.597 2481975.169 1306913.65 2627054.47 3281225.642 1524112.811 2242903.602 1778332.642 1173306.21 1820800.678 2086189.643 1346919.603 1277203.464 2809588.222 2830853.469 2574343.225 1101309.556 1748900.348 385555.3788 1142391.696 2045890.991 1078291.264 3864765.32 2791286.359 3371792.92 1379215.536 2304594.703 1597749.708 1575654.094 2611167.903 1333049.239 755780.6476 3339357.817 3325978.855 2350661.568 1756473.712 2778846.316 1834753.701 3305390.503 1087421.422 1133393.625 1498895.31 2379905.666 1398674.543 979392.8368 1759740.301 2380265.603 1565729.946 1865997.451 1366631.666 1606652.749 1088614.976 1843376.057 1662200.17 1489793.037 2110433.915 2623749.572 1921688.333 1170311.252 378643.9181 1641083.469 572738.296 1777480.341 512.8397_32.5 - - - - - 512.8397 32.5 4 512.8753_31.5 11455073.6 1454442.629 4180539.699 4282287.232 16980628.69 16280045.68 17308923.85 10121855.44 14307793.42 13049170.56 11111352.73 9773740.597 7002134.439 12400697.61 11165864.7 6382123.259 6195911.405 12741154.94 10135749.59 15119550.23 10887626.53 13674245.98 14713388.81 16931201.62 15354332.05 15598246.79 15457093.52 10047279.51 11413501.54 12515421.5 12130093.07 13987604.33 10301970.4 12698842.59 13135451.72 13046149.38 12137801.25 14939973.23 15300699.46 15185331.76 15066269.39 12616600.75 12219408 13684603.25 16694177.96 16505311.52 5096191.334 4726600.023 1592279.759 1886039.836 4165353.411 4460360.794 18229251.78 18687434.67 16559831.43 13321042.06 13775228.09 14574566.72 14531531.65 13527775.62 16573360.1 17151260.73 17539629.9 15309491.92 14082187.88 14942111.39 12269099.85 13292341.5 11664748.85 13429786.05 12180316.57 11889248.44 16949027.6 17963001.54 12024997.36 10126318.81 10629933.76 13422823.39 11802050.08 12843719.91 11503816.62 10923844.5 11445207.43 9930393.473 11155236.99 6338737.491 10932077.68 10999500.99 12958535.37 9924302.224 12132507.97 9361788.656 13008532.4 13747334.39 4250542.052 3745262.693 1184931.965 2762330.291 5724865.943 5786990.207 19182526.02 18450898.67 12240532.15 15545037.23 10543267.11 14634071.76 13774041.17 12760463.39 13258725.27 13051198.54 8769490.895 12226812.79 12439872.63 9475112.015 13073168.35 11851564.47 13032787.77 11676746.43 12225840.94 13899961.22 20326681.76 21278237.53 14028317.7 13278949.59 3590455.838 8355249.803 15160879.96 11917603.36 8262655.766 4773243.875 11169199.42 10583155.31 9373974.396 14139870.72 9541826.148 13771628.12 12337893.67 12361496.62 12621778.39 13268056.46 16186586.54 15605560.46 6226650.577 6466524.838 2789443.071 2667504.438 5142908.012 5255589.051 18719655.29 18148854.4 11765176.02 16714727.55 15410134.61 16736990.79 13250938.45 12294868.16 12284994.55 11759498.41 11315462.78 11647679.42 11649305.45 9800673.677 12103600.02 12459855.75 12567755.51 12093085.9 11874997.94 19084160.83 19423409.1 10204146.48 6654633.271 13731652.59 17013551.7 10931792.43 9982649.993 8461453.578 10714178.67 14744349.84 5288013.158 10546185.64 13890775.93 11687184.04 13286938.99 15336293.88 11914831.71 15595798.78 16531709.21 5884416.001 5738293.912 2147730.987 10800826.73 512.8753_31.5 - - - - - 512.8753 31.5 4 512.9154_32.6 0 4909385.444 4059330.419 4075441.123 0 0 0 0 0 0 0 0 0 0 0 0 1187307.133 0 0 0 2026137.696 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3283459.68 0 0 0 3769368.238 3838334.11 5041257.06 4896877.441 3895399.91 3950198.652 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 1782773.731 3128176.939 5169770.843 5464573.897 3438995.789 4508118.411 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 2888980.72 3434314.828 3635458.081 4373859.302 4123599.867 3904677.213 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 0 0 0 0 0 3667951.3 5457209.475 4088002.179 0 512.9154_32.6 - - - - - 512.9154 32.6 4 512.9519_36.3 0 2730447.265 2624165.939 2670822.444 0 0 0 0 0 0 0 0 2885506.435 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 2562605.621 3133675.314 3154762.989 3572979.102 3268448.14 2752572.249 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1250026.763 1856904.812 1731334.894 1355189.511 3586503.23 2738585.086 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 1607687.367 2649243.651 2814147.997 1849360.485 3413725.997 3030452.369 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 2233009.127 2749547.394 2900827.376 0 512.9519_36.3 - - - - - 512.9519 36.3 4 512.9586_152.8 239321.8464 219462.2391 84705.60582 85478.88447 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 91170.26888 88585.38532 223799.3819 0 100810.6319 108951.1526 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96355.92041 0 0 0 0 484256.6697 0 0 0 0 0 0 0 0 0 32473.78944 75521.08223 154932.6923 0 64643.91731 77691.4039 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 73266.34812 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 113715.1464 0 0 75868.96408 85807.67042 121532.8071 208860.2569 54405.16298 98190.88177 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24342.85037 65086.31483 155895.5605 346094.3186 512.9586_152.8 C01345 dITP;2-Deoxyinosine-5-triphosphate;2-Deoxyinosine 5-triphosphate M+Na-2H Unique InChIKey=UFJPAQSLHAGEBL-RRKCRQDMSA-N 512.9586 152.8 4 513.0154_186.9 0 0 0 0 0 0 87361.42086 0 0 0 59971.29027 63116.70244 0 179868.5037 130723.704 78621.32715 0 0 58176.14801 67501.16645 0 0 0 0 0 0 78943.03576 0 0 0 0 0 0 0 0 0 0 0 0 61002.32309 59837.41665 0 0 0 0 0 0 0 0 0 0 0 0 0 146302.0105 142033.2698 128114.436 97153.43128 42961.83546 66418.11237 73510.43313 80830.75442 94191.73924 108002.1667 108270.2891 142153.6355 117085.5377 101985.422 119031.065 109926.8615 89608.19578 25065.14486 0 0 67157.28157 86536.16846 66004.16219 74267.34857 104035.4978 0 141608.9033 0 77577.0211 89353.57591 26698.18412 45400.39941 118951.5927 170608.1777 160011.7474 125746.0854 124518.509 158466.2819 0 0 0 0 0 53735.9282 0 0 20236.11234 0 144980.0965 130548.4915 127523.6103 100683.6941 107925.7391 166690.9233 113098.1285 152758.3625 111276.9016 51917.32553 55366.45988 86109.50502 90278.12023 115363.7278 134451.1831 99975.1476 138201.231 92463.24263 0 0 142167.3419 160534.4416 194273.9386 68848.52513 116316.3292 98590.85769 51756.59044 139769.2181 81902.40086 165768.9381 174315.2335 125935.5039 238678.3725 138144.3723 175217.9742 83832.97138 153753.3892 159213.1336 0 0 0 0 18590.05387 0 0 0 22836.71018 0 84416.5113 102338.6162 59817.4657 72179.79062 84375.0858 79595.75161 101879.4836 99960.10211 79488.47019 61220.35616 62995.94334 24641.37487 55142.4919 66467.32051 74493.24542 40293.04375 71996.03135 0 0 49684.41684 115101.122 59372.67268 66363.35844 50101.85841 161663.6486 107274.6237 129761.2344 207111.9355 313761.6175 176898.407 126429.9339 126736.9074 113544.7448 121241.6556 98864.18522 0 0 277030.3444 0 0 129966.2375 513.0154_186.9 - - - - - 513.0154 186.9 4 513.2678_41.4 1499769.541 1163753.241 822423.7927 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 525740.1231 607571.2074 1062247.596 1025467.664 633840.2438 553880.9856 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 730713.1847 0 697795.8627 0 732343.2403 1112741.453 581749.4794 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 477724.89 536889.5009 738336.2751 1180551.286 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 325605.446 351014.2263 1273457.215 1627529.646 513.2678_41.4 C08185;C17804 Triamcinolone hexacetonide;Clematichinenoside A M-H2O-H;M-2H Multiple NA;NA 513.2678 41.4 4;4 513.2993_285.8 6693853.369 2113217.977 1462245.636 1091075.087 1381420.143 4635722.761 2602500.277 5406058.049 3853458.634 3549488.891 6931004.956 2540927.806 4171706.11 2835745.323 3165197.303 4761711.231 3905421.937 3258910.585 6640843.442 4314087.139 5481465.241 3861025.628 2505595.775 6503051.498 10454202.84 9899572.089 5475834.174 4072347.832 2829210.477 5323721.616 4168935.233 4761956.773 3530906.124 4629297.985 3276986.428 4258510.907 4421048.464 4426686.36 4897456.631 5696786.303 4221926.587 4113617.379 4521287.851 4227104.536 14685001.39 8129788.61 4439860.386 1965547.017 1341741.563 465104.2839 664002.9855 731648.9599 697847.6054 765550.0275 2557931.404 4053334.682 4542998.854 3931943.402 3106133.528 3519697.416 4416347.798 5637855.017 4864351.203 18318121.48 7313229.78 4982058.173 6557311.621 5295403.736 4989742.158 6158058.408 5126061.657 4579379.565 5224973.91 10960877.3 4968415.406 5038186.451 4341506.601 3723721.027 5979081.349 2835606.416 5461536.747 3752017.548 4315624.148 4542037.554 3326044.97 4755417.287 3375446.845 5268459.594 4686923.921 4363018.92 4358645.406 4874085.558 6496564.434 5333123.981 4944209.484 3413772.804 1218678.343 0 0 0 0 672795.7976 623578.3676 2745411.021 4524265.219 3618888.775 3896052.546 4773319.026 4951285.473 2142581.324 5358776.587 2239712.917 5370978.496 7669326.556 5182604.538 3121274.156 4106721.128 6584573.602 4340893.225 6399954.842 11529463.73 7707737.237 4868160.743 5528922.189 3703342.229 4759997.015 6837837.104 5673505.375 5285793.002 3540359.94 6050236.527 2138518.781 5614996.811 5859791.87 2857552.229 7081970.906 4924354.595 5335322.744 7452346.534 5304441.086 14388353.29 5968030.727 6707054.642 7588286.805 611006.4025 884613.0771 953222.2001 731201.1015 915272.4027 594095.5211 1114099.011 1989314.5 2785426.581 3402506.609 4022498.057 3764801.037 4270504.352 4366854.228 3961241.103 3676893.623 5476260.777 6744520.629 5347752.648 3912706.411 4668265.764 4007053.046 4571159.122 4594832.888 6685854.088 2551687.971 5836534.975 6218030.825 4250227.839 5749561.97 6073886.333 5706487.978 7362212.27 5443424.444 10293183.76 4313795.33 6201019.823 5757615.766 6679760.911 5501731.826 6221214.073 4084833.976 17277516.65 5731441.303 8253795.852 526265.817 1686206.723 513.2993_285.8 - - - - - 513.2993 285.8 4 513.3749_266.6 0 0 0 0 0 168016.7591 411180.2809 153206.5921 121615.2846 138056.1012 133353.0093 136962.4918 146113.3731 147261.2819 169299.9401 333948.4052 124103.5317 134095.5777 157045.6564 170557.6385 377229.3301 334873.8769 292007.8186 750031.5276 134644.7639 179538.9532 145959.5247 188157.3191 123237.1225 198118.8812 375171.1915 134130.3483 163709.7195 130563.7338 118383.9927 784971.2994 533578.7956 282335.6153 0 0 559728.2534 0 0 238907.5103 486725.0641 934372.8207 0 0 0 0 0 0 0 77505.98754 0 362716.4379 0 0 0 0 0 1087884.697 0 0 0 375033.248 0 0 474929.6187 0 0 127582.0721 543638.72 0 0 389578.8199 0 0 0 0 0 0 302943.108 0 390487.141 0 0 0 0 0 0 0 266537.4334 584701.4646 0 0 0 0 0 0 220321.8888 0 235890.6798 0 0 0 383380.8396 0 0 0 0 0 0 0 0 0 0 0 121375.7731 0 0 327923.3889 0 0 301180.18 0 0 0 0 0 0 0 0 0 0 0 0 0 182132.5922 0 188938.0347 0 0 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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0 0 0 0 127063.6651 513.8284_152.2 - - - - - 513.8284 152.2 4 513.9918_20.1 109746.6666 0 0 0 64641.69413 40899.23692 130613.4503 124791.7968 244372.2947 124398.6551 129049.7795 91243.89834 39501.28825 754914.9727 1131574.257 52388.87418 79050.19312 104453.7457 132448.5897 142281.4361 152857.2342 113542.7795 79892.72156 125009.3161 269809.4221 47136.55876 73225.957 123681.2433 159867.7825 270810.929 141012.765 111814.6779 757141.245 125471.3293 160728.1027 43272.29174 92609.27652 803410.5769 146771.8602 100745.8744 135904.7929 99077.46148 494872.1277 137997.0527 41805.32805 545702.1899 0 0 0 0 0 0 111407.8475 163642.421 174360.9392 123259.5885 148458.046 138202.9875 145409.729 145668.0413 127037.7679 151881.985 356992.9796 138821.8969 162029.5579 157325.6146 185941.6545 142130.8378 186694.0543 216528.2652 139546.5585 249673.1506 247604.9181 179995.2693 191783.4435 188116.7948 162119.1293 177930.504 110641.5786 170487.9875 193881.7257 215210.1209 212736.2166 471410.9087 162799.8719 0 278548.6586 290123.0172 182108.5764 203929.3254 221047.8647 186670.3612 112620.2397 145224.8074 145523.8603 1310599.292 0 1373239.654 65748.76166 83328.76917 172062.819 173010.8703 175954.0578 203374.7009 116480.8253 175022.3758 187205.1753 168999.8632 179306.749 1355280.835 0 154793.0084 622465.1869 157056.0545 163679.5906 166243.2849 187253.7374 253989.7245 164387.0142 185753.4975 199832.3995 201376.0179 165295.5065 151061.6424 107082.159 137275.204 156924.2822 171791.9083 152178.8424 172142.7554 162929.3342 153206.2844 230376.8372 181478.673 137808.0224 163725.1517 198227.9421 180441.6823 194382.8099 181560.2463 301767.6878 150626.2209 115168.8315 133594.8554 64231.47044 994648.2973 1989946.756 19690.89246 173749.6891 145339.2182 145663.0224 130820.1279 154842.4189 150454.239 168771.7876 208269.7481 151549.0228 152353.2873 125205.8336 163838.7484 174129.5711 153030.9244 164879.9869 163221.1688 145363.4583 167788.0741 148514.67 644585.2181 194978.9429 169270.6993 275488.9649 137957.2063 165178.8274 152355.458 157933.2113 93052.98224 293910.7097 134101.5848 192162.2082 287844.8985 183364.6836 188859.9482 129106.6791 172507.6558 190440.6192 140178.2498 175578.1878 0 0 23722.52594 162720.0864 513.9918_20.1 - - - - - 513.9918 20.1 4 514.2804_39.9 0 1371703.115 0 426823.1503 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1455822.966 0 0 371142.43 0 0 0 0 0 0 1574341.433 0 0 0 0 0 380948.44 0 0 0 0 0 0 0 0 2221518.593 1739848.464 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 713714.9461 1110308.704 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1491013.187 916764.065 0 0 0 0 0 0 0 0 3769942.436 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1818352.124 0 1274465.055 0 0 0 0 943462.5613 0 0 0 0 0 0 0 469357.161 0 741142.5537 2264569.385 0 0 0 0 0 0 1269655.017 0 0 0 0 340063.5101 0 1439058.309 0 0 0 0 0 1044175.865 0 0 0 0 0 0 507802.1085 0 0 0 0 0 312878.1593 0 0 0 0 0 0 0 0 0 526090.9484 2078164.1 0 514.2804_39.9 C05122;C15516 Taurocholate;Taurocholic acid;Cholyltaurine;Taurohyocholate;N-(3alpha6alpha7alpha-Trihydroxy-5beta-cholan-24-oyl)taurine M-H;M-H Multiple InChIKey=WBWWGRHZICKQGZ-BKXUXKPJSA-N;InChIKey=XSOLDPYUICCHJX-RBPXSRGGSA-N 514.2804 39.9 3;3 514.3012_287.2 913734.3397 457969.5778 337189.2733 122756.1335 118578.0794 409546.3331 131690.4423 469245.1814 1166016.328 687014.7879 1480835.002 1517792.921 1330905.612 1368847.584 342059.5001 2038523.924 1227188.475 899045.8246 1145198.679 1020352.556 1636567.245 1930885.518 915909.8884 723545.6587 2855733.805 2493998.543 1232693.888 752805.242 1106709.085 1579639.173 1120005.263 852251.5485 1476603.437 946833.5353 918961.7721 2596689.235 682400.6511 1257883.483 2209640.677 1680477.816 1398961.958 2723965.955 1630283.138 2448230.712 5125426.634 3882676.516 752570.348 750048.0181 153752.0555 0 124556.7071 0 0 0 0 905396.5929 1460325.145 1186707.726 947606.8281 1980009.235 1339959.488 1530282.693 2096097.966 2308314.281 1551072.01 1495339.776 1674334.744 2002866.164 1186620.028 2750614.955 1627443.651 1235193.378 889457.6994 1810543.604 3106145.443 1087815.694 981545.7477 1596130.073 1697232.715 1528355.485 2428870.887 2243754.731 2144654.468 1022840.98 961268.3664 1454201.365 676588.3979 1759141.002 1546855.998 963943.8212 822136.9406 3844638.361 2187483.346 1828406.034 1313899.616 1111390.196 0 666981.5228 311387.8868 170941.5376 0 239640.3748 231244.788 892308.9182 575933.0907 1785820.672 963486.6859 2075926.279 860629.1036 1686834.69 1070731.334 1112414.416 1172487.598 2154066.694 657728.3429 1614412.379 1184885.052 2018892.318 2158709.742 1291461.555 1202177.334 1452882.339 2362106.009 1939080.84 2329912.829 1482054.508 1624426.152 1673555.83 3035008.354 1983047.802 2814418.906 1355580.376 438493.7448 644216.9635 964759.9436 1868474.218 1650224.678 384763.3898 2147668.188 720752.4988 3068944.034 1695756.248 1869172.128 945290.9367 616577.536 327483.4127 497627.1595 490023.9172 320310.2454 273533.6856 334320.5019 783043.8618 456869.0235 1077859.461 1136088.933 1072499.278 780849.3767 1763393.176 940796.566 780535.3537 1169073.687 2705229.251 2171298.011 577658.3862 1809994.607 1409615.559 1712815.52 987393.009 1343009.866 1142951.228 1468342.584 1078693.618 944987.5651 1955997.443 1214969.092 1480442.184 1685060.719 1376581.706 3436186.023 1289949.17 1690760.394 1328718.144 2198735.113 3276431.028 2065338.62 1980225.787 4095298.221 1055582.996 1322385.172 998201.0711 372532.5835 514.3012_287.2 - - - - - 514.3012 287.2 4 514.6084_30 0 5347820.095 8012828.77 6404965.674 0 0 4612865.303 5991782.645 0 5323570.532 0 0 3255453.403 3331667.522 5601478.234 6743297.885 2936085.255 4196408.918 0 5001871.075 0 0 4643784.213 3786922.252 0 0 4240514.902 0 0 932638.2993 0 3871653.022 0 0 0 0 0 4592328.825 5595115.312 5455419.927 0 0 0 0 0 0 3610489.4 0 5851931.659 7810943.548 7553427.262 6589446.63 3448669.428 0 4758903.243 7058670.824 5937960.693 5952145.854 3903246.639 3317845.957 5819807.474 4784365.729 4178043.931 0 1782986.099 4633281.794 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4575937.517 2833111.796 3972588.325 3804781.823 0 0 5421929.709 0 0 0 5162317.972 4044916.997 0 0 0 0 5102870.22 2316295.182 0 3756163.458 0 7444036.639 6636997.572 8542521.112 3505790.382 514.6084_30 - - - - - 514.6084 30 4 514.6377_33.8 11050863.57 0 0 0 0 2336194.029 778145.3848 3298684.591 4099042.868 0 0 0 3969333.697 3419485.47 3190489.111 5042022.402 3494238.886 4230625.453 5999353.867 0 7045666.306 3718978.662 0 3201669.011 3858799.339 0 4241198.662 7570031.17 3518461.235 2104383.441 3354326.007 2088437.346 0 4151240.522 0 2324537.107 2178564.289 0 0 0 4944281.745 3403222.241 4675312.905 3715792.285 0 0 0 0 0 0 0 0 2504072.505 0 4656788.284 0 0 0 0 0 0 0 0 0 0 0 0 0 4146689.14 0 0 0 0 0 6156354.877 6882202.317 0 0 0 6698977.877 0 0 4655994.42 0 3455151.295 0 0 2242213.301 0 0 0 5976021.98 3724285.22 4440659.798 0 0 0 0 0 0 0 0 0 2801299.148 3011006.128 0 0 0 3292734.269 0 5264498.998 0 2943722.336 3728690.636 0 7960733.507 0 6551098.295 6355607.934 0 0 0 0 0 9493625.133 7082600.297 0 6374048.486 3776490.451 3744802.202 0 4793062.794 5734155.773 0 5014405.11 0 0 0 0 0 2705702.151 4544967.895 0 0 0 0 0 0 0 0 4531375.15 0 0 0 4142762.164 4211486.635 3255955.78 0 0 6087192.78 2988572.49 6980681.423 0 4433229.429 0 1604363.418 0 3708736.581 0 1471005.259 5358900.533 3625516.65 0 5706788.731 2646291.11 3537109.016 6978712.631 639276.1882 0 5445143.409 3344940.48 0 0 4215426.119 4600554.659 0 3625713.187 0 0 0 4818837.338 514.6377_33.8 C16333 3-Hydroxy-OPC6-CoA M-2H Unique NA 514.6377 33.8 4 514.655_23.3 9355230.886 0 4700811.862 2257338.794 15461480.41 13530183.95 13646027.66 12505959.82 14345994.99 17090563.38 15167610.41 12267010.42 11620905.55 15282720.54 11980867.73 14512706.54 8441034.677 11527203.14 13491609.57 14191801.6 11985579.7 18552636.27 8148158.809 14930690.18 13284898.18 17112920.62 12874060.45 13033637.25 15834844.93 14468645.18 14830359.51 15184000.46 15868805.07 15255459.31 16574198.04 11826070.1 13395993 15812266.18 13306223.03 11888893.83 17397205.46 16460009.27 16801633.77 16353880.86 16682789.6 16429540.14 3265372.999 5323030.057 0 0 0 2148090.456 9200721.986 9261910.286 16405821.67 13339060.61 15473865.56 15448526.47 14263427.07 13523225.94 13617595.26 16692908.33 19309075.35 20963639.96 17534656.39 12347041.2 14358871.3 13828616.01 14209336.52 15017299.86 11739448.72 16786708.07 9834548.033 8291329.688 13866654.6 16878161.63 13286406.52 10763045.29 12567467.77 13484029.33 14108145.71 14579674.32 13266738.51 16447807.35 13667192.73 14409284.83 13879248.81 15001185.09 13744663.88 14031574.84 12312394.3 10933023.85 11712743.22 12239620.98 1029171.593 2731007.085 0 1013724.795 0 0 11177606.6 9792868.591 13662300.8 12315252.45 13141439.29 14520891.55 16008151.71 18779657.33 16044820.02 13552770.11 12531354.8 11350296.69 16225046.7 10432023.51 12247645.16 12712189.87 14253724.51 13726344.77 12814997.54 13738500.77 10762086.5 11814630.26 14554474.52 11952525.82 10211322.68 11225745.52 12917271.93 15065623.34 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2777997.741 1749529.628 3007591.791 1414372.577 1517190.671 1258503.319 2127743.399 3982081.442 2062465.951 1673765.85 1868501.757 3643184.699 1768173.308 2851967.63 2953062.992 2329057.087 2341050.983 2034755.691 1664756.027 2323114.918 2360947.816 2176786.337 2368501.463 3237758.767 6202700.353 2014808.031 2093108.61 1870110.977 2360862.258 3622897.915 1983694.381 3555882.487 6129674.705 1203404.136 1012463.83 1013905.322 565474.9083 515.2954_290.6 C08829;C16874 Makisterone B;Makisterone A M+Na-2H;M+Na-2H Multiple NA;NA 515.2954 290.6 4;4 515.3019_112.4 110743.0312 305960.752 172246.4341 147487.0639 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142417.6974 91464.8652 390782.7605 208498.3386 75382.37087 126265.3388 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 325597.9837 84102.21827 145882.3072 71413.42673 70163.58913 135987.153 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 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180318.4085 256962.6182 2536718.878 310561.2746 141342.1494 0 0 10490.27926 134925.5567 425274.5374 0 0 2267.67458 31367.21808 0 99852.17347 0 0 27528.39255 0 0 48072.12916 515650.0383 60759.01352 858689.4194 0 300349.6067 1764973.546 38391.06478 71937.38785 0 68608.16572 809268.3908 0 325236.8722 0 0 0 0 0 0 0 0 0 0 0 109298.3367 97339.07007 0 2947180.818 352015.4271 97071.37953 0 94636.72803 122280.7221 0 0 115210.3407 98665.20819 113936.8928 120659.8418 100234.2058 94580.404 0 0 106911.7322 0 96935.91924 116690.9157 0 0 105636.6692 0 0 103825.1149 103462.4407 93248.41142 93416.77786 111489.1193 242893.9834 144726.3517 0 0 0 0 0 0 517.1341_64.2 C16224 Medicarpin 3-O-glucoside-6-malonate M-H Unique NA 517.1341 64.2 3 517.1907_177.8 0 515683.5926 141892.504 132785.7249 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163783.4 160037.2582 431046.262 232387.1074 146212.7401 185541.8022 0 0 0 0 0 0 0 0 0 0 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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115831.921 598538.3137 365848.8138 404948.9329 0 0 0 875483.1709 470006.6021 285779.9991 99583.91117 241179.8284 819771.1923 0 0 0 0 1563948.007 0 0 0 277916.5624 0 0 0 829814.8005 258750.4077 630444.8653 0 405358.7681 121746.6151 134049.7649 0 0 472100.5477 0 772324.7745 323552.2354 607370.856 168536.1864 0 202459.3705 0 332166.9189 0 0 130062.0129 0 0 0 0 370493.9546 0 0 835022.9002 81736.1358 0 0 172432.4837 179461.3863 1741915.913 634255.4776 299664.0455 160138.3439 0 0 0 832776.6291 441740.6623 1043883.852 0 0 261744.0338 1700323.946 0 849133.934 544325.4507 172080.18 200609.4051 0 878465.0324 0 170071.2705 0 648712.5424 0 0 0 0 0 0 0 0 303222.5012 268536.6808 0 0 0 0 143969.2653 0 519.1455_47.3 - - - - - 519.1455 47.3 4 519.2206_86.2 47756.14343 2745059.184 8266789.157 8405980.519 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 8498819.478 8387838.435 3014366.021 2320970.079 9276708.768 9290814.867 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 0 0 0 8450845.695 8423289.754 2167976.286 1555072.87 8525583.702 8253938.046 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 7900567.494 7964301.324 1535818.805 2817309.199 8695415.86 8751915.961 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 8840953.978 8819701.34 2896709.419 1066382.733 519.2206_86.2 C07813 Beclomethasone dipropionate;Beclometasone dipropionate M-H Unique InChIKey=KUVIULQEHSCUHY-XYWKZLDCSA-N 519.2206 86.2 2 519.237_277.3 5547850.017 0 0 0 0 0 2880497.122 7042879.277 8152806.71 9253143.621 11715171.13 11163530.18 14475093.21 11511957.08 8014899.235 7114047.827 9848853.984 8418631.994 10063420.83 7024247.61 10453866.19 11539415.59 6579199.683 4935311.503 11220536.45 12520441.35 9161370.511 8158277.645 6075337.547 8662463.073 10104867.08 7978659.538 7939180.288 5671905.989 10366771.61 16951308.4 10628715.18 4564615.71 7299381.363 10112839.67 7482997.546 7751884.903 6315469.541 13150646.81 13974116.41 15660407.46 2452310.853 0 0 0 0 0 0 0 1893681.119 3444668.378 6867373.919 4895317.187 6873385.432 9464957.68 9608134.54 5491668.256 6719318.721 4650379.416 9775969.741 7258381.388 5866743.818 5566085.634 9735035.636 6422588.94 11638633.26 13158605.92 11644026.27 8671336.78 8897072.228 6275785.827 6260546.071 8167522.816 11315764.11 12729386.81 8636929.752 14096654.44 11295307.04 17680226.63 9166203.799 11843848.64 5860923.534 8835019.959 6412404.552 12604806.64 17029765.29 15274189.58 12404198.95 19929846.76 3270459.172 1523967.512 0 0 0 0 0 218346.3649 1374644.241 2986487.676 8670423.45 9741178.094 5979257.666 5579773.015 9275632.364 5740875.365 15702130.29 8685604.522 18237352.21 11357040.6 7329844.825 5889088.857 11778505.02 15300079.44 7721896.17 9874179.069 7845406.466 6610830.729 12194005.07 10172072.98 14620367.86 5356037.538 8883164.192 6848049.527 8073947.165 10514745.36 8800554.807 7656443.605 9788160.133 16200457.17 7310683.489 8136615.418 7444026.691 5465265.65 11481990.72 8810259.921 15695544.36 15898408.37 3736271.711 1876471.328 328968.3057 203161.1187 175304.7426 66198.88344 236248.6607 324756.9685 561317.7238 2811643.358 2805151.163 4409749.641 10911065.26 4476690.695 6092977.189 13772111.08 14210035.07 8304675.444 9595777.837 8126313.277 7419108.943 5901571.574 8552463.185 12852297.22 6579026.231 6036960.815 10520496.2 12680054.47 13195288.32 10499083.06 12930928.26 11522548.57 16940637.2 15609564.95 16265317.99 11443342.55 11212913.73 11215051.81 5953203.323 14089990.7 14941098.2 11720105.43 15716174.21 10943158.29 11831349.16 2023342.999 1754349.585 1139046.748 434633.6277 519.237_277.3 - - - - - 519.237 277.3 4 519.2758_285.1 740482.0141 330692.5567 0 0 98190.3127 896270.5427 201100.4037 2189901.62 2223660.352 2155984.156 2419890.437 3456075.524 2691767.493 3547132.219 1697576.392 1957527.2 1467391.093 3170661.286 2543042.389 2787535.566 3561547.831 2055919.304 4157499.537 3431804.232 1914001.756 2074382.008 3040282.321 2614572.065 1677720.21 1587638.199 2199408.709 1624936.702 4140451.063 5660247.944 2008996.705 2640842.398 2597063.514 4290997.932 1684999.324 3138963.188 4595664.556 4538413.617 3665790.248 5481274.736 2419505.862 3093669.846 401215.0958 287339.7527 0 281940.3696 254820.9314 216967.1754 286113.4764 287110.8649 911998.272 1368919.57 2377118.188 1205353.929 2720889.772 3062532.592 1770061.939 1248611.939 4435831.047 7007074.011 3352583.021 1919517.362 1493179.341 1635334.225 1783902.263 3084941.696 2520936.559 3909485.881 3216431.974 3054623.195 3751131.348 4269957.887 1723770.193 2468883.367 3749949.447 1593282.739 4185454.233 2293225.631 3820333.291 1723602.309 3104092.259 3920769.898 2525848.674 2194338.669 1489280.604 3906444.47 1590065.13 3766944.385 2503770.22 2335287.029 680706.4661 779479.5869 364663.1781 198565.5482 380412.0905 316112.6355 622280.0542 675693.4235 847208.4926 1818620.035 2252359.603 2064773.309 625640.067 1426257.294 3563174.071 1077957.531 3509903.801 2881874.487 4058711.275 1352033.836 2970254.707 3431745.506 3398562.551 5233543.051 1782016.027 1809525.929 2471130.309 2582493.388 3068184.607 4438492.563 3058938.508 1621682.945 2996048.626 1603871.886 3364972.125 1627242.812 1289842.878 1854274.088 1537886.361 2966903.587 2954675.437 3631287.496 4338412.125 1694308.456 5035900.568 2586222.065 2907792.91 4979338.602 586890.7764 837558.5618 549435.0423 487563.3446 99827.55929 425121.6153 304133.2249 371827.1243 335154.5158 780582.5568 1041375.384 2391171.609 3938179.895 3182865.15 2150368.042 1236700.612 1240439.847 1165830.365 1508613.971 4000581.072 3839663.386 1146898.782 4285603.305 2241739.172 2625805.35 3158655.892 4898840.385 3458552.94 4521407.708 1948248.379 5168312.441 5707281.291 5568275.659 1628293.974 3219424.773 3314765.699 3108538.259 2812390.138 2628107.653 3645464.953 2444489.564 2342689.333 2490428.773 2687371.505 5328025.543 232576.1381 160743.3461 600861.8317 530181.5943 519.2758_285.1 C09091;C09695;C17744;C17767;C18135 Euphorbia factor Ti2;Lacinilene C 7-methyl ether;1-(4-Hydroxyphenyl)-1-decene-35-dione;Condurangogenin A;Kondurangogenin A;Dihydroshikonofuran M-H2O-H;2M-H;2M-H;M-H2O-H;2M-H Multiple NA;InChIKey=VMEKKHYIQYOLHA-UHFFFAOYNA-N;NA;NA;NA 519.2758 285.1 4;4;4;4;4 519.4016_263.1 2134632.414 1175218.131 891355.517 1225757.188 0 0 0 0 113996.4603 0 0 0 0 0 0 197845.4245 0 0 0 137330.6865 0 0 0 142140.7763 0 0 0 0 0 0 0 0 0 283307.5757 136990.41 59531.554 0 0 0 0 0 114955.9553 0 0 0 64451.48058 2640077.142 1637386.731 1519332.2 467193.7296 1102726.423 1415469.817 0 0 0 0 0 83801.63679 0 0 0 0 163059.4111 0 0 0 0 1214514.91 0 0 0 0 0 0 212975.058 0 0 0 0 0 319891.3187 0 0 0 236511.848 0 0 0 0 0 0 0 0 0 1975936.099 1718377.597 660142.9893 819173.7126 1468154.183 1236488.289 0 0 0 515259.4183 268640.2281 0 561275.3271 0 0 0 0 0 0 0 207926.6131 0 0 0 0 0 0 0 0 0 0 0 0 0 180990.9247 0 0 302959.0004 0 0 0 0 0 0 0 0 0 841743.1873 2212208.77 1920187.216 938142.8486 608620.7971 801860.3785 705745.0465 0 0 0 0 2697241.887 0 0 0 0 58947.1053 172147.0804 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86377.04944 0 0 0 0 0 0 0 0 1210576.82 1349632.077 983028.3756 2279202.878 519.4016_263.1 - - - - - 519.4016 263.1 4 519.8644_33.2 871483.4453 10239562.81 8953980.788 7096722.275 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 0 0 0 10279724.89 7787381.542 5650336.282 6117759.93 7337164.744 6189149.313 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 19108272.81 5852377.923 7209150.9 6675577.935 7139881.522 6156173.546 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 17195386.52 5390255.148 6938130.903 5991234.326 4418715.261 4479295.776 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 17602379.99 7880530.85 7174528.523 2809613.636 519.8644_33.2 - - - - - 519.8644 33.2 4 519.9828_20.1 0 0 0 0 131564.4691 1217420.068 44791.07091 48969.90171 74178.04266 46497.73914 39576.90198 38916.34688 35779.76427 69339.82796 61914.90763 46773.67314 73634.84151 55238.38216 49254.73681 52725.22769 47531.90606 48395.31247 47490.44569 51464.7855 279966.2521 53727.7723 42381.68449 42483.11015 60182.00458 45910.96945 951964.4085 65869.33709 47183.59208 36952.24956 51741.42223 631069.0865 33571.94085 54405.19263 46083.60389 70595.8196 64637.94059 228303.1139 49635.37583 52260.02825 50426.51939 51209.34744 0 0 0 0 0 0 1655361.75 779867.2095 81615.12095 0 118348.1986 43684.27918 24223.40754 0 60151.06938 49072.57338 27680.21664 133588.6125 136928.342 137686.7286 79023.91184 98014.49169 83664.34343 0 107192.088 0 0 136866.5134 22932.57168 90399.05343 110987.3099 156669.4154 37082.76371 511568.0448 95005.28198 90127.40237 45218.48282 26686.68412 22386.96743 752501.1604 88531.69903 112686.9378 161045.4312 151452.4653 84558.88446 86336.12701 63792.37757 60401.67242 0 0 0 0 0 0 66535.61648 59616.54743 28334.53827 296625.964 429755.5327 108622.9355 396023.4456 122251.1571 93266.71135 0 397708.7217 29763.82778 17452.32099 18117.92332 53112.85287 65230.04763 42081.27911 33852.55435 174967.3075 26564.18097 73421.61904 33386.65129 60451.01175 29788.90629 13086.61617 11882.84751 64090.92581 1717550.029 32577.63702 0 32448.52911 18964.09095 24833.94929 104724.8056 63967.94821 49473.68189 117604.0157 59031.38211 830130.2887 901749.8796 40034.50086 53323.88392 0 0 0 0 0 0 71931.46611 100446.9293 65469.75786 76773.36433 86161.86856 62121.85252 62475.58438 69952.76777 88059.78266 63366.6174 139413.8111 99347.57604 105235.2005 481811.1271 89615.65283 362893.6256 90371.93086 51002.84664 75158.0232 77679.86668 97194.93375 65576.32431 31611.53415 65675.32798 78073.81878 72907.40853 93041.59231 42077.73458 32989.67898 80225.42978 35688.73215 65985.74573 1466236.927 137907.7865 112779.4176 59624.4162 165073.6372 50883.90473 59365.56286 0 0 0 0 519.9828_20.1 - - - - - 519.9828 20.1 4 520.2239_87 70320.02876 788996.8318 2356055.403 2351064.928 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 2416877.851 2326654.558 782383.6092 489560.2366 2599980.802 2535823.148 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 2302152.012 2317554.584 478721.402 509103.6467 2353185.983 2329751.891 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 2164933.2 2179996.61 438828.3092 605264.4888 2160274.462 2510444.006 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 0 0 0 0 0 0 2486944.941 2375148.263 619461.9275 0 520.2239_87 C07813 Beclomethasone dipropionate;Beclometasone dipropionate M_[-0] Unique InChIKey=KUVIULQEHSCUHY-XYWKZLDCSA-N 520.2239 87 2 520.2392_282.1 1347695.386 0 0 0 353750.3475 310457.8755 404327.601 870952.1143 801741.9648 943137.6049 1232524.566 1195990.402 1109486.575 1016687.122 693842.9314 1002361.697 2909578.135 982929.0503 644812.8079 966322.8987 1441727.739 1217665.186 1108690.368 1624804.143 2063695.296 6558649.621 1568183.671 1252289.556 2083424.059 1570979.452 1445403.207 1450779.77 1493868.661 1543300.432 1278649.439 1456479.225 1116264.178 1421791.064 1947431.758 1818648.635 3268039.788 3603837.501 3690450.009 1780075.52 2545120.91 2099156.825 354613.8894 198058.816 0 0 0 0 0 0 0 0 3345285.278 786713.0907 675848.6581 801648.2977 987932.0577 1128091.547 1006490.266 4672789.712 2059734.502 1601118.139 1722356.535 1456987.367 1674728.886 3280242.105 601485.857 2067623.767 2291307.972 1950975.821 1565250.277 1781461.403 1924973.008 1201072.905 1299859.935 1713090.939 3173262.067 1213351.098 1930124.943 1643705.566 5086785.911 1660317.196 1239026.073 3308359.43 1291903.497 1831912.54 1646300.517 1461119.283 2608300.167 2482973.664 0 0 0 0 0 0 0 0 0 326520.3447 646790.5905 1730570.047 789401.3061 1309320.291 3259603.691 1043686.663 1374055.1 858622.5946 3003701.339 1183112.564 1725930.619 4201546.405 1246221.747 2735653.859 1195224.975 1237834.487 1209623.78 1342915.095 1516134.712 1028920.541 1022806.629 4534872.644 1529468.501 1196291.597 3891705.137 2694295.23 1059588.856 1809883.907 1189066.503 3047865.623 1224616.714 3095122.592 1007357.258 3176244.933 3754670.807 1248128.179 3985740.559 2135557.117 0 162878.4535 0 0 0 0 61057.75881 107806.9124 0 796502.8752 524059.2515 614836.2562 1484117.497 1728403.716 1404246.492 1107649.745 1437446.882 1674564.778 1902195.94 2997374.926 818000.3366 1517762.166 1701379.53 718468.6574 1671971.677 2210819.585 2113830.188 4369189.116 2887254.48 4110310.425 1459159.745 895697.3032 3269574.467 3357176.073 1964143.54 1530566.359 5665659.783 4000179.199 2580183.115 3185472.42 1521958.558 1627891.275 1988113.985 2990599.486 2005302.06 225530.2394 162874.643 0 0 520.2392_282.1 C04819 beta-D-Galactosyl-beta-14-N-acetyl-D-glucosaminylglycopeptide M-2H Unique NA 520.2392 282.1 4 520.2625_204.7 1902947.839 1525188.91 1300284.464 1154283.648 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 1307975.754 0 0 0 0 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211813.926 279363.6392 167268.935 202076.3033 214341.5508 196929.9763 244262.749 338578.4128 325031.3177 268590.3487 222743.6714 235280.7987 321651.0817 0 0 0 0 0 0 90589.07664 0 0 372946.8367 173053.5861 228196.1557 188794.1579 186266.7464 194067.7352 254107.8044 225831.811 805898.3405 192975.4619 219461.4656 212592.6799 236134.4901 195822.0149 166881.0185 169979.5385 306607.5921 419262.0702 177156.2284 229174.3071 170558.6381 253025.2702 200612.1352 181889.6623 247778.1632 205248.4282 281926.5612 215623.5259 231960.6777 185296.3363 256549.562 274029.6802 194662.3174 188211.5622 266791.809 296698.2212 222378.6892 336389.3942 252759.8183 0 0 0 0 0 0 0 0 233008.1973 136785.6424 354387.0337 489786.2357 394563.1422 184084.0021 180410.3638 153702.0109 167017.6166 208969.7554 287134.9952 250152.9684 185121.3232 171761.9922 311716.4487 217320.5815 182941.1003 297955.769 341937.7582 196349.8445 245686.5864 293207.1275 134659.0986 148216.0823 194974.452 268497.6975 220726.5355 182162.5762 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60254.35088 221557.0275 53205.29373 0 108244.1397 164713.7758 66648.96674 0 0 0 159700.31 93703.29967 115562.7965 114529.8282 0 181451.2303 135410.7328 91988.17585 182355.0995 16694.27534 520.8196_151.7 - - - - - 520.8196 151.7 4 520.8639_51.3 0 2322476.167 0 0 0 472138.2157 0 265597.4105 1625844.981 554452.2069 360551.8841 0 99875.4955 361817.0164 342409.2165 1398601.538 243102.5244 0 197006.5711 0 251897.0665 0 1572294.377 2816092.333 1696603.131 404835.598 1193748.655 0 313873.6264 214782.7642 1445999.088 389638.805 0 0 0 0 932507.2789 0 1565275.751 0 2298856.093 0 0 0 0 0 0 0 2117229.919 0 0 0 524897.0685 739067.9434 0 172545.072 0 2025871.189 0 0 400668.0109 1101265.412 1726500.669 0 0 1483578.056 209142.588 1092392.054 1151827.714 231852.497 1583559.056 214110.1897 204056.7584 0 0 1204982.885 1346667.925 187066.2238 0 1726239.787 162128.1369 205305.1894 249209.5886 1570006.965 291856.5668 0 2114148.658 2132283.135 1658969.374 1924547.277 1854303.19 185966.5529 205013.6061 0 0 0 0 0 0 0 0 0 1333645.609 0 1861074.125 2341471.22 2277018.608 1424333.969 0 0 0 0 1410864.672 0 1352394.437 1119410.465 0 0 2331542.062 0 0 0 2234911.886 723404.7412 0 786135.8559 852320.3612 1136236.009 2336918.396 0 1286245.381 1008907.929 0 1672583.213 0 2097744.634 0 1617454.398 1095280.019 1510575.34 0 0 0 0 0 0 0 0 303567.3975 302698.2623 311663.6149 335494.1329 966144.4091 372281.2382 0 2101050.835 0 0 264524.1856 1599333.591 515267.4886 758154.6391 322422.9597 0 876206.8274 313426.3945 0 307828.2338 315952.5216 1535345.633 0 2053179.899 0 0 0 0 0 3182367.922 1630595.435 639411.7931 1491229.638 1158541.906 1228722.531 0 0 0 0 2103649.442 0 0 0 520.8639_51.3 - - - - - 520.8639 51.3 4 520.9018_30.7 1006410.267 0 0 0 0 0 749417.8851 0 0 430470.7043 157726.1645 249308.4396 205716.7687 385664.0767 0 0 0 391201.6592 264478.5767 724378.0172 842012.2221 0 1078264.126 17942985.02 1475310.85 868404.6802 0 308261.7152 811020.983 672085.9908 4692240.123 608599.1956 787543.0755 0 0 1461012.856 2742824.179 5054777.705 7364450.25 756137.7936 0 3110712.32 455705.5951 3035978.064 963992.034 923993.0498 931347.2905 274493.4319 0 0 374175.1628 317897.3834 1043170.247 689627.8438 3220004.549 247193.9502 6174280.995 0 5553260.835 4769616.628 1558440.833 1050754.153 7598571.19 6426104.2 214548.1534 0 456842.0168 0 0 311390.3163 0 306057.4863 1027637.952 1372435.275 1042771.521 709672.8166 0 816562.1325 541636.93 0 540479.0527 643932.6565 133085.72 0 385875.1761 483610.6672 643201.2789 694269.7521 737999.465 0 307210.5444 444601.238 913840.8138 499301.2353 0 409030.1843 0 0 0 852375.4079 2428064.194 700598.4308 2272610.943 3691261.697 0 3011226.144 0 1491009.012 0 0 1997498.087 1451533.551 0 455840.2309 0 1646541.071 776206.1656 0 1978767.007 0 0 3487587.751 2967029.587 0 1289086.083 0 2786044.98 1661358.222 0 743119.7007 0 1229069.419 0 0 829636.1979 0 0 959989.0749 0 0 336719.3526 0 0 0 0 0 0 557112.0144 0 2618769.61 1868288.877 0 4569848.505 0 2625099.724 0 828164.0321 3370237.036 1918807.635 1513009.926 0 0 0 0 0 0 0 3312416.532 2600010.186 0 827611.8414 0 4067470.409 2145148.937 0 0 0 0 0 0 0 0 0 899502.6109 0 0 0 1329708.823 0 0 295899.0313 520.9018_30.7 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-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple InChIKey=CIPFCGZLFXVXBG-FTSGZOCFSA-N;InChIKey=ZAWIXNGTTZTBKV-JMVOWJSSSA-N;InChIKey=MRVYFOANPDTYBY-UZAAGFTCSA-N;InChIKey=MRVYFOANPDTYBY-YORTWTKJSA-N 520.9018 30.7 4;4;4;4 520.9068_33.8 16675689.69 2692649.009 6423135.486 6664386.109 26937491.79 26729271.65 24761888.39 12414757.04 22064915.73 17726396.41 13948917.37 15451543.94 9529029.548 15626202.6 16795835.64 7980010.057 8060895.861 18245496.12 13344395.31 22095554.32 15648204.7 18134156.35 23106599.23 25507572.45 22177328.94 22877809.2 25322545.75 13254531.72 15666506.63 16699790.06 17854268.42 18939415.59 14226682.56 18584351.64 19155091.68 21474972.86 17301125.8 21021890.27 23226003.17 21267686.98 21786571.24 16394445.18 15375257.61 17872655.83 26609020.84 27459490.87 8222321.094 7277088.337 2247868.606 3078922.202 7594806.579 7909720.971 29791451.73 30926906.69 25370885.82 18780153.98 21950143.92 21531690.11 21465533.04 20634688.49 25585982.11 25624689.47 25491166.84 21171798.59 20756701.15 21767088.57 16667705.71 19436723.64 17969513.61 18527196.74 18177385.03 15117592.02 27409024.5 27386116.12 14982494.56 14457751.16 13665766.15 17599014.84 16837403.63 18442118.45 15046045.08 14870443.75 15499723.36 13637227.34 15392736.69 9287214.799 14420583.72 14281148.06 17616544.04 13016846.87 16319648.46 12383010.97 18075879.83 19217755.3 6279156.572 5865995.701 1986595.837 5141355.099 9974444.097 9589356.19 29739612.68 30830988.31 16324226.27 23585615.36 15178694.2 20370843.41 19306499.59 16379896.91 18030202.76 20810187.5 11461978.48 17230748.67 15977976.56 12695178.39 18609207.24 16421768.64 18294877.28 15969367.41 16546211.28 19653388.75 34017020.21 34872583.42 19991180.94 18034720.55 5444129.705 12170943.84 21341225.04 16111533.33 9477147.819 7607840.792 14362101.47 15409487.52 12818366.98 18496314.11 13103137.31 19305898.14 16236888.01 16757012.19 17195969.32 16752051.54 23993772.7 23775654.69 10402148.05 10204220.5 5350813.162 4895754.123 7933101.747 8422883.451 28666314.4 28732969.34 14725988.7 24767371.64 23945456.3 24040917.31 17713267.74 16030314.57 16253493.23 16291491.69 15910446.04 15134855.32 14892800.26 11494513.54 14835357.77 17216985.03 17425172.03 17240923.71 17434087.73 30579472.63 31283802.49 13154817.77 10026410.43 20164208.77 26518170.38 15513579.62 13356720.55 10807451.39 15021771.78 22535146.86 7098881.255 15638458.13 19829909.76 16167407.02 18895026.41 24543711.37 15966154.89 24314155.14 24954765.27 9185642.417 9478547.75 5055268.701 16276192.03 520.9068_33.8 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-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple InChIKey=CIPFCGZLFXVXBG-FTSGZOCFSA-N;InChIKey=ZAWIXNGTTZTBKV-JMVOWJSSSA-N;InChIKey=MRVYFOANPDTYBY-UZAAGFTCSA-N;InChIKey=MRVYFOANPDTYBY-YORTWTKJSA-N 520.9068 33.8 4;4;4;4 521.0794_207.5 7266.010706 0 0 0 0 0 0 0 0 0 107991.286 546131.9428 0 52418.55032 47526.24038 0 109196.3662 23616.93692 59278.23746 45200.88927 0 0 0 184364.4748 0 0 0 35076.53934 0 61137.63081 252634.4362 0 20218.1572 169960.2166 30156.61709 77506.80087 30038.77169 0 0 26524.11888 22323.10288 249313.727 0 0 0 0 0 0 0 0 0 0 0 0 351787.0227 126071.1539 39427.67901 38108.11762 64961.09652 516608.4451 0 26899.34176 0 0 0 0 648492.0778 0 0 0 0 59130.87579 0 0 0 47918.55638 0 158860.6599 30105.70421 219884.5819 0 0 0 0 0 0 708225.6045 0 0 0 0 49423.74497 0 16995.68052 0 0 0 0 0 0 112039.2889 324445.6868 77576.13018 0 1213176.585 128638.2752 40248.56213 166797.5975 63522.59875 0 0 0 64935.64141 206653.8072 64214.28499 35563.63956 0 30825.31066 56512.27526 0 0 0 0 79962.84949 0 149621.0316 0 52107.36509 220666.6658 54808.09388 0 200607.2703 216741.4236 52845.41099 48827.69677 0 37458.4519 33705.04959 192632.4185 38893.87083 0 52468.59962 0 0 0 0 0 0 0 41346.79328 0 249442.7075 28282.0847 0 88543.17042 0 35457.81249 42626.25644 52650.92221 60601.42005 0 0 43177.1444 59063.18905 0 313309.4833 46515.82446 1113645.032 0 0 0 40353.12481 305712.6349 298306.6995 27409.55791 0 0 57566.55259 0 81762.87822 17457.92217 349112.6004 39328.97923 352432.3042 0 0 15596.51891 0 0 0 0 521.0794_207.5 C18694 Brodifacoum M-H Unique NA 521.0794 207.5 3 521.2288_259.8 3341184.878 0 0 0 1198088.322 0 1344553.965 0 0 2975623.31 6839601.682 1730045.272 3503025.695 4043642.821 3081278.049 2956564.879 1475553.735 0 3064085.281 939333.3604 0 6449066.34 0 1488494.567 1134150.866 1519843.523 1277753.163 1289622.848 857208.7811 1381501.122 3912851.354 3234589.599 912248.1305 1359910.999 832202.356 5612195.348 4471617.207 0 9289172.895 8368748.523 1062019.121 0 5766620.068 3601981.761 4715325.02 0 1209359.096 875248.973 0 0 1061629.768 0 1529941.463 1424459.917 1073519.07 1225308.278 0 2593281.383 1389485.698 0 2347993.533 0 0 0 0 1463578.989 1223518.022 6657924.106 2744503.526 1171087.136 0 0 0 2683177.701 0 1348236.796 0 0 0 0 8124128.672 0 1548216.921 7714942.392 8708714.644 0 0 1391712.159 1510440.693 0 2031202.66 0 0 2246977.027 3258749.989 2826050.16 2078271.864 0 548248.129 0 154066.7519 165581.2175 430891.2089 3834640.836 1733752.213 0 177472.7113 3478252.91 0 7642959.368 7474020.219 5545594.019 4891104.124 2214501.698 6056999.186 0 233743.9513 288028.759 3197146.236 0 856450.1895 0 737291.7972 0 8066657.05 207232.47 358195.6955 0 8605458.219 5984820.643 4170054.531 0 5969149.241 6705283.368 4106919.926 4609663.07 0 0 5896482.901 1311217.899 0 0 1337134.369 1720449.603 1099531.213 0 0 0 0 0 0 0 0 0 0 6282581.91 5770614.907 5364490.286 3863069.016 0 8083865.162 0 6267386.832 5117161.8 5388638.601 0 4219402.601 0 0 7564537.194 3979847.781 7107135.647 5722352.698 5348068.62 5801336.446 6449579.164 6393661.306 6722901.543 0 7289824.634 6194656.438 7038172.449 7603590.821 5100106.512 4987923.942 0 0 601358.3298 1073629.208 0 0 521.2288_259.8 C15746 Aeruginopeptin 228A M-2H Unique NA 521.2288 259.8 4 521.4534_235.6 1623454.632 1905346.018 1777228.96 1882138.082 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 0 0 0 1144100.854 1290840.586 1105072 785870.1778 1793685.935 1633510.738 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 1463777.829 1552747.841 626427.4682 781176.2212 1484665.487 1408198.486 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 0 1303735.43 1338789.677 805717.8745 588665.4978 1164310.478 1173024.43 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 1919639.641 1612357.214 997507.1556 1487564.805 521.4534_235.6 - - - - - 521.4534 235.6 4 521.6881_23.9 0 0 0 0 2458139.634 795766.331 916793.0231 705292.4255 1069223.819 1513716.712 1423247.312 808336.6238 2181043.472 924595.4602 1529125.429 118413.9165 746049.15 1685257.38 1505195.732 884276.5601 626697.3054 2250279.212 468531.3852 2304836.794 850486.1257 452530.5915 1534928.442 631874.8986 2395040.345 4561796.419 945042.087 2877688.399 1412346.009 2207003.833 1653116.41 444044.4573 1148053.246 1063020.68 1076891.679 1946280.053 1152544.739 3143092.921 1427581.699 3493670.594 2172892.277 1788498.937 0 0 0 0 0 0 1043778.947 1351864.086 1766864.118 5309831.721 4345422.359 1523273.57 2042790.091 1011443.232 715328.3054 852531.8647 1772819.12 1948562.08 2133313.458 603707.0575 1308225.383 1760544.963 980528.9331 990973.6014 786368.9195 1865952.636 1378333.801 431846.1634 1418252.154 1417066.331 1205787.358 975358.9532 1040929.423 1022134.546 1377009.821 1905949.23 1024183.924 1230828.675 1595751.598 1028668.936 2398942.517 2031425.733 1329473.055 1363048.694 1438517.894 1606780.598 1547621.194 688149.7719 0 0 0 0 0 0 1207018.74 1162725.255 1368009.06 1184749.151 861004.8016 1381857.705 1326936.324 2161497.98 3678156.398 570206.0776 612315.4297 252692.8338 1947682.332 684419.2438 1619362.895 1175832.9 931398.7524 3161818.318 776059.7176 2765846.774 914822.8842 484932.9281 557845.1385 1360256.372 671217.9933 319085.2765 1470570.907 3634309.012 2197656.865 1626556.801 3862840.182 1644817.215 691704.4384 904482.4009 1825694.726 720464.7322 2544154.343 352233.9818 1071755.176 1149737.069 2810525.378 2467697.955 0 0 0 0 0 0 879002.3794 654314.2958 1107114.721 983607.0413 3796131.659 1178219.488 1014323.435 1106847.552 3107553.152 1326131.181 1148131.055 1526213.191 1508245.939 929368.9673 2446392.957 1108847.505 771492.9804 3210038.869 1208997.848 2036087.727 948473.148 1486920.885 2837682.914 609670.5204 120755.9822 892891.1448 1095976.453 1258665.754 2385794.007 767155.4073 3855619.948 290820.5047 1925562.682 984775.8511 2157043.602 1074734.693 1327723.869 1059317 4675057.782 0 0 0 1708468.045 521.6881_23.9 - - - - - 521.6881 23.9 4 521.7968_24.7 1901336.812 0 0 0 811762.7252 294338.3613 727297.5387 2056279.797 571437.943 500510.0945 754322.9168 679276.455 1399341.503 579255.5481 444325.613 477832.0106 210358.3697 573810.6096 805999.5913 718810.2844 827349.5811 854031.0535 901017.5894 464560.1499 566326.06 673294.9009 615241.3458 1343356.808 940997.4584 1103728.565 723670.0171 632709.3048 933787.7032 464338.6632 2437707.599 595058.9373 626165.8964 804416.6342 647605.2828 770995.0336 841071.8451 587015.128 983750.274 540084.0227 619591.3525 732249.2626 0 0 0 0 0 0 1354986.578 751954.1065 452274.6014 739214.8038 1133710.519 673415.2824 3460267.094 497833.5748 475871.3504 702849.8164 799700.8284 1442751.424 1242335.275 721454.4618 598896.4589 375599.032 550900.3385 397645.3078 571289.01 704754.4079 648022.1063 913813.7298 987130.3424 617726.7342 529807.5642 928576.1228 896071.9894 501827.3954 388212.9465 550750.1483 1425112.681 1044299.436 473589.2164 589466.5089 545124.2143 670901.6625 478935.0938 1027651.053 619380.2049 607469.0154 1157242.162 813105.9975 0 0 0 0 0 0 1207152.271 764207.3878 878236.4884 372731.5598 1018943.991 493435.868 444925.2652 1913457.057 1065151.914 729486.6958 0 802414.1401 365163.4764 1248048.331 404501.8099 608419.2563 824779.2897 935145.5704 972381.4806 426243.4951 1014938.332 2248511.894 881223.2433 1424203.321 0 584073.4391 378063.1816 734816.1816 812071.8305 494618.1808 409656.6722 1231510.37 609670.9912 762619.2224 578885.4677 592969.0878 674056.8398 857504.3616 595358.2781 778696.3264 1225409.764 406149.2511 0 0 0 0 0 0 1420999.497 1088206.23 702241.7091 741209.1537 1083215.283 489930.9188 632014.7952 733301.2548 534823.8276 832523.7981 684524.9578 1914159.562 675622.9014 817649.2368 1370033.702 1513682.946 1094833.107 812825.032 902190.0021 960197.6413 892162.746 534778.0468 181982.3483 897983.6282 242647.7941 252842.6333 728316.6072 618166.3119 404409.0162 529719.0579 251381.4276 780883.4708 508353.2825 445190.8928 422999.3829 1204444.113 999152.9057 1003666.305 1109375.862 0 0 0 709739.0508 521.7968_24.7 - - - - - 521.7968 24.7 4 521.8617_33.9 0 2234483.692 2153150.536 1616684.096 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 2042357.107 1553966.355 1291494.229 1034886.407 1817071.592 1514147.473 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 5969235.598 2671063.385 1000353.603 1418211.533 1528781.865 1227008.18 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 6106658.129 2291216.996 1220927.475 1536168.299 1279974.253 1184641.541 694785.9135 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5738580.898 1887967.425 1547797.096 0 521.8617_33.9 - - - - - 521.8617 33.9 4 521.9097_26.9 2246703.686 1514803.686 630039.3732 1189096.207 2013973.76 1860378.428 1801796.621 650897.4179 1185124.169 1763236.091 1475919.76 949268.8102 153771.9244 425236.9893 762710.5677 126375.5861 1765515.533 1094168.141 188372.4052 1391851.551 804820.1413 1314259.539 1542149.609 1904348.751 1491226.911 1528523.374 1655100.789 2129056.21 1304231.532 861148.021 1322956.462 1270722.355 856411.4548 1125021.3 3300887.544 1730783.788 2256779.341 1455197.283 1262785.656 1724813.895 1336125.272 750508.8682 1079378.054 871198.7759 2025150.249 1734247.986 1903758.525 1024961.954 0 0 0 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213695.9983 300618.3946 328543.2821 217483.7362 202043.8894 256574.9385 251973.7933 508856.9459 272715.3481 198844.2006 230269.9163 430758.5957 222270.8598 188801.8638 214100.0546 298982.6452 326684.8219 233172.4367 575878.9923 239289.8683 212790.5946 218488.7476 202397.8109 200360.6526 255413.5663 209248.4012 278934.7038 229099.4437 232686.1462 388119.5742 218841.8418 0 231140.904 427113.6508 248418.6939 239232.6188 282998.7619 442180.3826 244421.6476 305978.3449 322912.3064 6601589.536 5292286.753 7316607.297 5643823.571 6048332.737 6196890.652 116032.5014 124628.3496 201377.3068 152124.4538 112875.8013 225635.2618 166131.8324 173979.9714 339057.0816 133530.6463 145441.88 155695.421 487152.8275 215764.6254 820153.7108 200119.8383 156941.4991 0 175945.5169 123684.9752 149404.1775 145440.0076 158468.5924 0 110882.638 0 212495.5817 227017.0885 0 113476.8397 0 0 185087.9481 112980.1873 0 147590.9201 0 133654.6924 225549.1317 3857207.172 6139664.99 6912574.83 165422.1951 522.7636_47.5 - - 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458148.6434 242252.0846 403284.8606 281995.5756 0 0 0 0 0 0 222465.6679 312075.2009 178545.0791 335630.7833 126010.1102 261270.907 101472.6436 309269.3167 629336.8501 149688.3734 234173.3558 212615.2791 365124.9909 130317.9575 233590.184 208812.6136 293017.1828 255760.7883 142488.3271 584702.5222 277057.7303 303287.3151 158382.0579 260293.4043 120956.5391 145809.9088 211064.2437 204082.394 155335.1936 151785.3381 229426.9248 192189.8086 90586.91674 272762.151 607623.2317 146183.2088 298770.4724 155609.9108 362722.6387 192055.2979 292043.1852 373082.5908 0 0 0 0 0 0 306318.2336 291184.9518 483460.9254 498054.9118 189039.9082 440421.4622 303762.7963 175381.3294 356306.8058 162798.3406 200657.0523 162779.4781 829330.6423 192404.2887 531753.5893 185966.1814 250331.3928 265572.2764 178366.3168 162095.7132 212816.4927 173342.8955 158792.6358 133265.2703 142900.5679 210187.3202 196533.457 230368.8875 238836.8548 118789.6031 247294.1048 125420.6222 158400.382 86903.43847 180094.3772 162785.0511 262503.6939 303509.8676 271631.848 0 0 0 169612.4114 522.7815_68.5 - - - - - 522.7815 68.5 4 522.782_181.9 0 0 0 0 0 34706.73694 99251.43965 71870.03914 69252.67475 90944.58975 48676.46109 74535.89515 0 40548.79362 67240.07568 48811.68567 76055.29903 61467.99674 73399.69329 62926.2933 96089.03741 89233.9791 65922.52306 74734.98673 75456.44732 116783.1291 70744.87602 74556.78991 104395.2959 0 79027.48011 83527.73837 64640.84636 87599.85116 155282.7103 0 101511.4248 97211.44085 91428.71741 26865.87962 78170.00646 98620.06308 86647.75973 109445.5201 89283.65344 103267.3731 0 0 0 0 0 0 47361.14201 34762.99901 45598.16675 72253.00052 63629.10443 75620.50508 75010.80507 87480.50121 77725.08979 69952.36534 80192.83263 253209.8931 89461.70935 72892.69963 83961.0998 92285.63868 66407.40132 72252.15547 73773.23658 57885.54443 57208.24081 70309.18562 52672.67272 69121.89731 89927.7517 64744.14139 81099.35471 67086.39503 72192.5798 84379.60837 100396.3812 53301.80877 54438.60564 80302.0547 79792.28127 71079.65545 88865.74133 53880.03085 68482.1982 79856.29343 81750.88445 67350.89413 0 0 0 0 0 0 0 0 52920.38489 68728.73626 103276.0229 77771.94413 51580.82089 89296.91299 59556.06021 83234.35011 68500.87227 89055.23907 67721.18618 92796.8692 93312.15252 108402.3871 119429.0474 46925.14547 96942.44003 102090.6699 47846.95884 71443.53994 59115.29301 113925.2116 118184.4267 84722.37095 65572.01454 100402.9804 94437.66249 89490.25212 48843.00064 82626.13741 105752.0298 135797.852 91917.34876 107168.1239 84287.3579 148925.9246 69816.26889 102758.7257 94982.00422 86209.81638 0 0 0 0 0 0 43197.45622 0 0 36957.15033 45631.83797 18656.22778 51341.12165 107105.343 11964.12905 41470.57412 100680.6102 143421.5384 111214.1406 82669.84203 121394.716 79679.79482 104542.9753 104356.4286 99464.34679 131829.1434 95057.18044 33786.12101 114396.5641 60737.88289 108180.6365 119553.0971 110103.8696 61356.34888 74963.66046 104412.8696 0 138845.8441 96797.04661 119224.2555 85039.83336 82538.41138 107189.607 107020.549 58547.54877 0 0 0 0 522.782_181.9 - - - - - 522.782 181.9 4 522.8633_42.3 0 0 0 0 0 0 0 0 2462565.965 1807561.555 0 0 0 0 0 1788222.203 0 0 0 0 0 1978166.687 1220048.654 0 0 0 1641284.21 0 384945.5953 0 3283325.025 0 1352607.281 0 1525743.927 1621594.921 2394501.09 1382735.154 3001500.935 0 4117808.468 0 0 0 0 0 0 0 0 0 0 0 0 77530.44917 0 0 0 2528061.995 0 0 940836.7583 1631366.906 2185844.31 1971382.345 0 2407543.691 0 1982894.231 2039485.917 0 1375817.661 0 0 0 1110959.484 2478194.35 1671809.375 0 0 2436727.605 0 0 106108.5952 2174128.205 122816.5882 0 3866021.438 3000225.28 2199445.38 3144975.712 83239.9306 0 0 510203.9931 0 0 0 0 0 0 0 0 1765187.598 0 2300679.139 3443854.763 3520523.115 1876555.019 0 772483.1517 0 0 1701493.352 0 1858011.422 1993755.971 0 0 3659597.991 0 0 0 3306707.412 474142.0007 0 1865494.157 1144598.289 1464620.163 3671160.894 0 1695496.3 1678501.106 2260423.459 2335115.567 0 2977371.039 0 2278933.176 842001.9694 2463648.702 0 0 0 0 0 0 0 0 0 0 0 0 1332682.845 0 0 3265252.663 0 912063.2506 0 2091831.576 0 1517534.915 0 781820.9511 954866.9217 0 852862.6493 0 0 2096119.227 0 1932105.975 2725874.561 0 0 0 0 3384495.036 4416062.045 658665.3224 1977055.506 1673593.06 1600404.281 1556886.408 2200367.436 0 0 0 0 0 0 522.8633_42.3 - - - - - 522.8633 42.3 4 522.8966_25.8 0 0 0 0 0 0 0 0 0 0 0 1368200.984 2931615.983 0 2393616.441 0 0 0 0 0 0 0 1817076.364 695496.2844 0 0 1700633.299 0 866911.7723 720869.8674 0 1094109.841 0 770213.0106 0 1654842.227 0 2172176.523 0 1254052.361 1251104.893 320141.7989 0 1025123.381 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1740873.005 0 0 0 0 1334707.045 0 0 0 0 1320390.384 0 0 0 0 573005.2091 0 0 579158.4039 0 0 1195932.692 1244219.85 516267.626 1606057.826 904749.6318 3527322.442 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2837394.469 0 0 0 2342190.695 966054.6953 1093687.166 0 0 0 0 0 341942.3874 1088233.902 0 481917.8634 0 0 0 382673.4875 0 0 1852212.457 0 1132363.695 600091.7778 0 0 0 0 2061118.899 0 2173727.539 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1431324.623 0 1126582.585 1791085.885 0 2305923.701 0 0 0 1006987.354 779820.267 1130458.757 0 0 0 0 0 2091909.453 0 181215.0307 1981365.671 612666.3387 0 0 0 0 2697322.063 613270.8937 0 0 425155.3109 0 0 0 0 0 0 522.8966_25.8 C03897;C03898 Quercetin 337-trissulfate;Quercetin 347-trissulfate M-H2O-H;M-H2O-H Multiple NA;NA 522.8966 25.8 4;4 522.9415_20.4 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 216961.566 0 167671.3816 221754.2 0 216238.4444 0 204033.814 0 0 0 0 0 248550.8987 0 0 0 0 280337.7046 266991.9201 908105.6344 0 0 0 555380.3435 247501.0227 0 281616.3086 565369.4373 0 0 0 0 0 0 0 0 258215.7243 0 0 0 1494962.498 0 0 0 147444.2688 0 205143.9274 0 0 1731142.37 0 0 0 1567988.797 167628.983 0 0 351602.2251 0 0 0 0 184628.0164 0 0 0 233818.2205 517748.002 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203916.5819 0 221596.4772 335275.611 0 0 1309890.258 0 0 1279391.695 0 0 279404.0306 0 147062.6983 196044.6985 245070.6076 211696.0921 0 0 0 0 0 0 149932.103 0 0 0 0 0 0 363173.4105 252308.2402 0 0 0 250062.6191 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 522.9415_20.4 - - - - - 522.9415 20.4 4 523.017_210.3 0 1060824.182 0 0 321495.5087 328072.6619 898170.0504 663113.5746 700811.2451 703716.1316 680886.4921 676678.2482 555514.4814 596860.3333 578713.6342 499825.905 446088.8585 642468.6975 777155.3695 868916.3069 774177.6169 957182.7219 863354.0956 875747.4243 407183.5626 439910.7918 1376404.367 223425.7115 609377.138 802378.3086 709900.296 841557.9956 813146.9375 846166.8505 840291.2237 939871.696 1026505.789 939249.1332 1089259.63 1064611.083 1133067.075 945059.5159 827919.2365 861584.8831 676339.8326 763717.2206 305333.5714 314264.9998 508340.8687 242375.4768 14486.41947 0 279162.3191 267834.4884 818869.8341 599386.3436 643253.1249 625570.3163 620379.7241 834694.1454 863669.9894 775728.0139 977040.1273 621242.4314 827461.3941 881155.1467 874189.2787 1004740.384 837751.4651 1035784.215 1128654.921 1051785.372 342114.4811 395071.0762 1036383.267 1186991.51 958752.8854 826934.4432 859659.5665 938233.7249 851246.2874 937571.8975 943039.7756 1502926.032 986712.1339 1132630.19 1441692.827 926426.6522 870619.7153 966616.9734 772205.442 798320.9003 234819.5242 211158.0287 0 22458.48031 292926.8943 575627.4228 270802.9134 248634.6901 547228.7339 568066.6611 1011498.379 810616.6088 760025.4368 783379.9329 845875.2894 907672.3326 754332.6785 638460.5739 571384.4171 518098.8735 645963.2963 499944.2627 468593.5571 634828.669 766491.4373 827654.041 932604.329 842198.8571 530054.9555 558026.795 883360.0357 860072.4843 743622.751 867440.0889 973583.7126 854263.6476 755994.9345 653200.0824 803451.9879 897117.4835 984272.1441 895264.8343 2315257.934 1184913.466 1263628.178 1112137.795 1198944.221 1231256.719 404757.4636 339111.4058 168824.9098 212029.4378 473670.6082 533228.7617 0 0 335008.942 348482.0091 624282.6348 513307.2927 552103.3264 525214.2749 557889.6468 557965.3687 581639.1505 597167.1942 497833.2251 592479.8126 824918.5665 740228.0537 798420.9392 892438.8405 878874.1305 772952.3535 714463.9583 345741.6518 328690.2382 682931.7935 518222.2284 696853.3673 614574.3068 918900.3542 893931.5333 1028683.561 919698.7352 1654726.848 1990792.616 1092604.131 1267828.56 1082534.28 1124543.641 925453.6019 880975.7053 292135.1854 300077.8333 0 830695.9556 393369.969 1000172.507 523.017_210.3 C06882;C18855;C18979 Cefonicid;Flupyrsulfuron-methyl sodium;Demeton-S-methylsulphon M-H2O-H;M+Cl;2M-H Multiple InChIKey=DYAIAHUQIPBDIP-AXAPSJFSSA-N;NA;NA 523.017 210.3 4;4;4 523.2001_198.9 170169.02 0 0 126369.1392 0 0 0 0 121637.8059 0 0 208860.3387 0 200051.2315 0 63553.67436 418369.4434 111572.79 209144.2745 0 290409.7334 0 107997.7345 247138.6829 137568.8842 0 0 0 300338.8658 92776.74921 0 145153.7719 0 0 0 0 183474.4529 0 231175.6619 0 0 95231.77954 0 257130.9403 0 206539.4173 0 0 124103.4839 0 140583.802 0 0 0 159126.7635 134400.5802 102935.7835 110006.3254 103414.5101 80087.03335 183248.5653 326498.3319 464250.2206 412121.7983 0 102239.4383 134400.7521 116113.7417 199478.5126 149017.8121 144143.2241 173353.9665 360078.9796 283818.27 147087.7792 130470.0375 166930.9517 165802.2915 223970.0598 126394.072 153885.5243 160920.484 178600.8782 101492.7281 224129.2342 138803.8331 230694.5778 149539.3404 137866.6635 202537.8933 128370.5165 209748.5293 286886.9329 348760.0619 102475.7935 31911.15625 60295.94491 72599.01242 0 0 0 0 0 0 0 221457.1229 150705.4784 229207.8879 76423.44562 43674.97941 0 85464.86436 72800.96024 192085.9197 195570.0745 177628.8964 163922.7048 180421.3984 145952.677 208752.1634 453370.9006 439891.4379 206889.5091 206431.2429 199396.357 249725.3802 111334.8988 140097.2996 114390.7467 144986.9521 92822.64481 221191.9277 196486.2371 188886.1932 85224.82015 198142.5052 128759.0017 250020.1649 63799.8571 321375.4337 432217.0506 198212.2252 86186.47647 0 129168.8153 143910.702 0 0 0 0 0 55068.76764 161975.4325 193549.4478 123541.6583 120196.527 155051.7522 74411.53272 116204.0608 144924.6679 88838.9013 145133.4603 131921.6457 48500.84642 83157.49619 131518.4695 156528.4931 358910.8998 325384.4009 232364.9165 167566.1951 282854.1572 173314.6652 263691.1055 320467.6945 278459.3008 236862.9903 92825.86604 443296.2831 83323.325 183084.9425 153073.0713 278864.3108 240707.7038 215378.3352 447111.6556 332733.2631 190209.556 0 0 0 523.2001_198.9 C09746 Verrucarin A;Muconomycin A M+Na-2H Unique NA 523.2001 198.9 4 523.2187_257.8 12643225.34 3640402.038 0 1076938.873 0 4100249.137 6563013.268 15312262.96 15402876.25 14372492.44 13766780.01 13091338.36 13612146.88 9074134.342 13781428.86 10648229.21 11478530.48 13847036.8 0 11721206.37 11986730 8218578.353 4026738.064 7638790.155 10775740.64 13409522.42 9662466.571 7224281.927 8781501.961 16504444.55 3605297.392 7803497.29 6613416.093 9615391.428 10451247.57 19903670.79 10941798.24 7569712.076 7488208.424 5418807.032 2622717.272 9481668.565 9623426.774 8693732.968 24910136.8 20597813.9 26278782.19 9393368.901 0 1331778.992 1083401.326 1011667.64 2397682.089 998418.6655 5381912.224 8086728.886 4408786.935 11037367.86 11426574.06 2973447.221 9048393.947 11178739.32 14028515.54 13729319.46 10077488.41 3943956.835 9425619.678 9310649.17 5174710.208 6292210.153 12564518.74 16900329.07 27228528.76 9381463.992 5676655.388 9023860.168 7306354.248 15964398.98 7742972.698 8262454.001 7321598.037 10723414.45 14067910.89 11918151.61 4986633.99 8646232.433 14113986.83 8776766.209 6210151.788 11880230.6 7811498.08 9647452.101 29170571.09 28214479.06 7869062.722 3563217.799 2392509.132 1751724.687 1882834.028 1899926.235 1688332.589 773210.0794 4424069.467 7413486.938 4931833.979 6376100.331 8001231.409 8524178.101 11506558.96 9084052.727 5028946.031 10944206.97 8366404.052 8264034.579 8062389.177 10406059.46 9501353.378 7838413.159 8403280.173 6554179.041 29532328.66 28079681.71 8449077.955 8715999.015 9926491.7 6199817.584 8583399.376 14744405.2 12152815.72 7727114.198 2961208.308 7629229.785 5124652.402 10564049.33 7393200.915 11314792.84 6323998.417 11716870.68 7110400.611 10593583.93 33673328.98 30907499.86 14496628.39 13058235.63 7242167.688 2416829.61 844967.0423 1628727.357 991237.5675 673934.4875 5749255.706 4303875.344 4534760.5 3642107.806 3845430.083 5630830.015 14942133.4 15446417.98 8269401.809 4835417.104 6097588.955 6135865.281 4956643.225 6993028.002 8178213.973 3797658.472 8575753.188 23921453.14 24034506.35 17403013.08 18470566.28 13831680.82 10792981.37 12529414.44 17950367.43 15622472.36 15309035.97 11910247.3 19247507.57 10012010.77 8579076.348 14769844.66 11882153.08 13699632.21 11833253.44 21755073.7 22431607.1 5943184.597 6003781.375 6419187.12 3192813.054 523.2187_257.8 C09132 Mascaroside M-H Unique InChIKey=SJBDVPKAXKLGPV-UHFFFAOYNA-N 523.2187 257.8 3 523.2315_222.7 0 0 0 0 0 0 0 0 0 0 0 323255.0561 0 332261.4978 0 209750.0708 0 116735.4298 0 0 0 0 332793.6594 365657.0647 177185.8801 0 0 0 213086.3848 190345.2635 0 185625.8141 0 0 0 163584.4429 0 0 0 0 0 184561.4908 227011.685 170281.1132 0 107159.5509 0 0 0 0 0 0 0 0 311006.6416 327031.4321 0 99732.00407 0 0 340955.2336 179549.8849 264551.2841 0 0 0 0 221585.1443 0 352676.2568 0 269815.0144 215930.9087 138219.6458 137565.2855 217818.7029 101488.2226 255652.688 0 198564.3278 201147.9955 157880.9438 124460.4898 167443.5162 0 199666.8897 0 148453.6997 363745.0305 186969.2515 0 230490.0729 395896.1663 119909.5196 0 0 0 0 0 0 0 0 0 0 0 0 418837.6946 0 230969.9576 115124.2538 251386.0872 230225.1469 223422.4744 163872.8524 139734.9507 268251.5635 154092.458 282719.8546 317939.9217 194307.9288 0 191927.9821 271969.026 132717.8092 95169.51136 295505.8569 207762.689 224148.0185 226550.274 149997.52 307586.089 175733.2918 76543.66546 221478.564 259978.5363 338402.697 160189.6137 239459.4819 288487.7014 0 227903.5074 264803.3281 0 0 0 0 0 0 0 0 0 0 0 64693.68392 100727.6799 219848.9843 154056.1915 0 22673.3816 0 310303.6435 185311.0225 109029.8017 195820.3121 107623.0556 169792.9223 90881.6254 58376.09379 532228.2311 269951.1089 294068.9023 246125.2125 212166.5384 282230.3051 397850.6826 410898.2569 329115.5557 207259.8667 321627.3739 296183.4441 318059.1889 341350.5251 387517.9664 394266.8096 280007.4493 277762.0629 489185.5387 0 0 0 0 523.2315_222.7 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-H;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;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA;NA 523.2315 222.7 4;4;4;4;4;4;4;4;4;4;4;4;4 523.3196_293.5 0 0 547173.5589 0 0 59291.11317 54077.57204 0 0 43890.65476 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 36332.04894 0 0 0 0 35434.72572 0 37831.55288 0 0 0 0 0 0 0 0 0 0 0 33491.22202 0 0 0 0 0 0 0 0 0 0 0 71214.90585 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98187.70478 0 0 0 0 0 0 0 0 34074.92674 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 103114.3288 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 523.3196_293.5 C08617;C17538;C17841;C17890 Asiatic acid;Cimigenol;Dahurinol;Euscaphic acid M+Cl;M+Cl;M+Cl;M+Cl Multiple NA;NA;NA;NA 523.3196 293.5 4;4;4;4 523.328_264 53400948.97 118743657.7 41921640.44 149716000.9 111310895.3 98185992.76 154070594.2 219752122 172700844.2 212864219.2 207754171.9 206791740.8 201047886.5 200027361.6 207379509 79768859.62 191594823.4 206375861.4 178905666.3 184075820.8 107484206.8 91752593.86 191950371.2 226652588 197119778.2 205059087 232506739.6 99066555.13 147807010.6 86088463.06 112531284.5 184754780.7 234167841.9 113686651.7 96058378.16 50036595.95 0 258348572.8 250337575.7 197087567.9 0 250106709.2 0 53383335.78 211241361.7 229011997.5 63083212.93 198233099 212435140.3 266705479.5 244205507.2 247062647.2 172567903 181465680.6 160284901.4 150187026 138205572.8 72122181.34 87765983.47 109581675 79993000.24 61666263.77 152722861.7 239946224.5 249258061.6 70319320.46 64495053.32 80842313.34 73234942.98 75072474.73 54338927.49 76930203.52 345865146.5 341424602.4 76606279.89 58347261.07 65140067.43 79536169.8 78003669.3 74537382.44 68091077.91 80671626.98 68191498.57 81784619.39 72033416.14 81764872.16 82713110.47 84384015.44 73307226.94 79333585.75 76388926.04 76737899.42 331485226.4 355447360.5 169775523.2 284990427.7 121679350.8 267686474.7 299145278.1 309296086.2 203184302.9 193058763.5 211594870.9 177663480.5 122167874.8 210033628.3 202879066.7 130167877.6 163360908 47939094.89 44511401.34 77924840.57 95574265.25 95597714.95 68988009.03 91332752.92 63353273.97 88108453.64 124023564.1 62127495.5 280465609.4 320193151.6 74673477.75 107009777.4 61824600.65 70204138.22 82583421.59 141740876.3 78362964.63 109044331 64849835.35 63073670.88 76637556.35 138864209.1 77143183.22 84273064.75 68046098.96 76660920.1 100981360.2 53101638.58 319364767.7 231068371.6 123393083.3 111011673.9 277470968.4 280390532.2 315873643.2 318917961.2 221556075.7 264543702.1 123834081.4 57154134.38 185650947.4 154973561.5 109580117 72338590.16 79698731.85 110252138 90760027.28 92352113.47 93454389.61 45946196.31 65381537.25 55864773.93 158706122.2 59387825.43 123897595.8 222230808.2 147327857.3 193137999.9 80296874.26 120411611.1 142893963 103379802.2 166286003.3 204613572.9 112693244.5 255309317.4 68356148.06 91230484.61 80181132.43 59512718.13 47792570.18 69489675.51 67647577.04 225930151.6 245767527 173920475.5 165395151.7 106128012.1 132582334.5 523.328_264 C10754 Argyrolobine 2M-H Unique NA 523.328 264 4 523.5453_296.4 0 0 237718.5226 173486.2392 227536.8943 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100919.3545 0 0 0 0 0 0 0 0 0 320035.6946 0 0 0 0 0 0 0 0 0 476148.5763 201756.3995 125349.3929 385205.8594 364149.7399 33612.69741 935028.82 0 216678.9949 0 287327.3969 0 0 0 0 0 458474.1779 0 0 94187.19759 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137250.2963 0 0 159613.8479 0 0 0 0 0 495083.8744 121657.9292 0 223132.5212 306179.654 336182.8651 81813.74231 667520.0089 1280755.326 0 0 0 174674.4215 0 385658.4079 0 0 0 0 0 490335.9222 0 183709.7254 290896.628 207604.3784 227299.3724 0 0 0 0 350894.9827 0 0 0 0 0 0 315472.9827 0 491235.4457 1111774.383 659091.3792 0 0 129116.0416 0 0 0 0 447865.7469 503152.6025 542094.0864 284681.6381 170303.2991 393893.5622 127831.3773 0 200892.1396 0 0 0 642777.7723 638403.3884 146602.5755 35147.39991 0 986443.7183 274214.0039 625798.0778 0 307222.7814 198408.9449 299267.3532 0 39802.73559 128397.4252 110674.561 1441598.65 101614.5212 0 229317.1281 239263.6491 356225.7409 123886.928 233958.5035 105907.7607 78068.67008 377207.9073 223473.8551 112125.7815 397170.5329 0 0 580303.307 790644.7753 523.5453_296.4 - - - - - 523.5453 296.4 4 523.6225_35.7 1327908.283 0 0 0 0 0 372950.9218 747010.3126 471578.8139 46332.95942 569351.7844 0 521109.098 610747.3583 651153.7666 355200.1083 589755.1768 428985.8112 1108714.89 0 1218545.924 413296.096 37367.04739 526552.7054 326216.3766 754381.2791 396081.2488 755172.9481 472578.0731 0 276936.9167 470822.1358 392019.6134 695101.6572 997075.4316 57934.96432 0 454998.6814 328664.0569 78015.53211 489556.0589 599384.57 634359.8195 709386.3534 0 0 0 0 0 0 0 0 255937.87 294101.2911 0 0 0 287721.8608 0 570592.3061 0 0 1258954.805 850622.9855 0 0 191051.5672 542422.0999 928100.294 0 0 139895.6089 208359.4849 279544.3082 433319.037 1240168.255 609947.3086 0 0 923484.4721 0 0 349615.6309 331630.2582 652373.4904 405150.7168 202822.5355 435174.1168 0 0 0 703250.1305 373985.1488 732480.2746 0 0 0 0 0 0 338474.0997 0 0 502541.6376 505048.7984 0 178012.4783 524294.5039 0 521225.7568 943825.2469 112055.0873 530392.0433 812921.8196 430319.2579 515762.4992 772171.3001 413414.5125 158386.3702 318614.9222 155676.5223 0 241776.1036 0 733520.3475 1491719.793 0 605767.7964 847024.0345 618922.3442 0 355933.7722 989856.453 0 649739.5292 0 0 144790.9328 0 0 297649.22 0 0 0 0 0 0 0 0 145531.324 440117.7649 0 407768.0838 0 113233.7991 519050.8819 0 0 280816.3968 601182.7195 509379.9445 924497.4508 567201.9919 491373.378 416475.9093 419846.988 115156.0972 226910.3565 0 560948.8681 683607.6781 469962.2706 0 625452.6915 594179.2207 0 822354.6822 334744.496 0 546853.6352 256821.5996 0 0 1339647.298 375602.912 466060.097 414780.1818 0 0 0 1469479.347 523.6225_35.7 - - - - - 523.6225 35.7 4 523.6831_176.1 186288.6803 0 0 0 10636.17529 10011.67902 161258.4178 195834.4484 191925.2263 155483.964 201833.7267 182974.258 149613.3224 181925.7532 196254.2559 210800.9195 114621.5404 236997.8934 199148.8707 217104.1163 173704.0157 201096.963 211314.597 243883.432 12266.73201 10648.34362 188866.0493 208418.2438 209377.8039 144427.8739 196767.9334 185095.3144 176832.7261 174830.4558 214142.286 137342.7167 237661.0676 192421.8102 185792.9656 176906.895 175683.6877 199061.0849 251609.165 180566.0868 27458.31724 26410.1022 0 0 0 0 0 0 18281.54012 17804.8789 195530.5134 250320.0983 199227.1519 186738.04 213596.6079 227541.2306 167397.1358 210442.0729 167564.2225 158157.5508 210496.2214 138881.3154 173181.4298 154287.6372 159848.2207 165905.4229 263050.2482 184825.2067 18419.85077 22083.07193 219668.6623 136395.1272 123421.1545 267375.9372 153612.4832 256163.4914 191662.4563 195730.708 227993.9118 196256.1028 125652.9996 196881.4403 176876.2118 196446.7054 196321.3904 209075.0562 206665.6041 204491.3111 62657.29185 71129.82514 0 0 0 0 0 0 0 0 189128.2455 213850.1237 180921.2948 161277.7933 169212.3778 249998.0459 246668.2279 158015.8648 132054.5993 158075.6722 183475.2329 161588.9535 135998.6556 185479.1853 202392.9635 165012.5236 146522.7393 197675.4519 0 0 160242.0744 174685.16 133585.3457 129694.2271 214071.9768 0 201670.0212 178965.0268 217959.8626 174467.752 208456.1418 199165.7879 195668.2667 184447.9116 308486.4607 160476.0507 200353.8541 193493.7824 13711.49369 12715.78112 0 0 0 0 0 0 123612.3573 130620.7486 197813.0988 191688.6589 134334.1725 169621.4833 197828.5275 193198.4133 305686.03 211012.5369 119635.1403 155717.5934 164245.5232 149887.4276 152759.4231 181436.4781 268822.358 151564.6399 186630.6805 100576.5606 113141.9169 142263.7699 149436.6086 118607.8149 125709.9074 253229.9666 111126.7786 238883.1603 111229.8874 152594.5994 311728.9989 228349.1236 127373.5725 237838.901 257746.059 230757.1292 150497.8019 36760.83709 46069.98581 0 0 0 0 523.6831_176.1 C16217 3-Hydroxyoctadecanoyl-CoA;3-Hydroxystearoyl-CoA;beta-Hydroxystearoyl-CoA M-2H Unique InChIKey=WZMAIEGYXCOYSH-AJEXUEQGSA-J 523.6831 176.1 4 523.8_154.3 0 0 0 0 0 0 0 0 0 0 217229.9667 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227401.8782 0 0 0 0 0 0 0 78329.12552 0 0 0 0 0 0 0 0 151715.0986 0 0 129760.8041 115872.4652 0 106810.6136 0 125736.4862 339814.3517 0 135667.7021 146130.3833 0 0 0 101889.5083 102064.9527 139363.1017 163887.1606 97353.29025 122980.6929 103213.2 129393.5574 325634.7814 84814.623 126182.3141 128537.8246 86295.79777 98220.89046 129940.0974 101172.6556 157853.0894 93247.82531 114554.7072 129062.8751 123413.3704 153551.0112 129315.6177 126943.2684 139457.8802 85764.33251 298995.6062 112360.689 244403.6673 0 0 75271.18109 74939.13562 0 0 205744.8032 108279.8344 120078.0587 113859.795 236974.6761 126652.7509 85780.92659 123311.2767 116337.7727 171471.5011 90645.98773 114286.3517 140810.9945 0 103420.2201 215283.2644 230511.4742 117539.1443 87308.7689 136225.5953 121396.878 132302.8397 130326.3129 104084.3957 75717.86541 228492.9045 75674.97144 371006.4127 300717.6665 0 151090.7383 144335.6192 175362.9372 116187.6438 125379.3787 199157.0046 172811.9376 79206.57484 109532.6106 132861.1422 86679.99779 120271.422 0 0 0 0 0 0 92710.21914 91425.80057 136783.0943 77161.05748 97156.61649 92162.77782 109600.8045 89033.99189 128123.1306 411122.3948 147463.0107 160594.3867 155162.3063 190143.7109 152516.2598 0 155785.7545 0 188542.2766 145094.2927 129504.2413 0 123857.8507 90573.85102 140019.1557 201547.135 0 156453.2192 160663.6587 104178.1047 0 116467.1523 0 171995.4055 132138.021 0 349767.5955 141952.9994 177333.68 0 0 0 0 523.8_154.3 - - - - - 523.8 154.3 4 524.0205_210.4 0 0 0 0 0 0 76236.02499 10287.18431 27906.88352 46738.68919 6876.905187 35539.63088 7675.367159 50444.55939 0 84922.33033 0 4946.640531 27512.68582 86996.27239 13634.77616 410801.1999 49120.80553 85083.62423 0 0 189777.3173 0 7777.863136 8445.002136 12339.39173 97757.8925 38315.25857 57674.64398 89679.0131 102895.961 132585.9343 83315.11104 102003.2393 103751.6194 236005.2912 55756.96253 167196.6297 94952.52268 107834.0708 53522.18416 0 0 0 0 0 0 1338537.378 0 42115.73062 0 0 13349.99113 0 88099.10724 0 0 126060.5816 0 124752.9509 134048.2863 28790.20795 167608.9569 158000.7134 205780.319 182254.9344 141435.823 0 0 135816.3022 206620.7251 135645.7417 143472.2901 143155.9623 166384.6828 36610.34434 87725.92592 68149.93674 249218.1117 159968.3579 135690.626 246053.9787 124956.8541 76862.20305 130270.3063 37804.26808 113296.3271 0 0 0 0 0 0 0 0 36322.60406 27131.78025 88631.54282 57375.70775 115496.0809 73414.2417 68517.99581 79013.14536 57415.90269 34961.00053 0 29447.51112 59713.16901 29634.6688 28050.23458 51246.98457 854163.4824 291222.0697 72373.94646 60840.2602 32384.88183 31087.84142 82321.94242 62536.7378 59806.24541 72901.00258 78509.95498 88542.86274 47009.55883 31098.01576 64947.68043 71258.28571 82796.74512 84432.6791 226295.1863 99613.55356 71063.8427 103437.097 100684.4974 106445.1857 0 306099.2212 0 0 97658.19543 0 0 0 0 33703.50379 0 0 0 0 0 0 0 19852.0531 272020.5396 85604.27297 33952.6872 22215.81935 26978.47903 0 27045.31824 72291.8049 0 0 0 24249.04863 0 0 0 0 0 35477.06029 0 77376.95157 138456.0373 42854.49918 54658.93805 43434.34153 48762.45117 24915.85513 178484.1867 0 364215.8393 0 0 0 0 524.0205_210.4 - - - - - 524.0205 210.4 4 524.0559_195.6 291115.7964 111513.3497 227429.69 206470.2208 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222553.4748 248635.6834 121669.7738 66587.81792 236006.1824 215864.9882 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286013.6354 253698.3753 74345.48627 88265.04435 195541.1247 118398.0831 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304043.0249 170525.9981 87031.73734 72266.29024 170634.4102 181232.1892 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245008.3866 208845.8062 51723.65972 280919.7827 524.0559_195.6 - - - - - 524.0559 195.6 4 524.1079_230.8 0 0 0 95317.54526 184039.6734 262512.5491 955684.95 68777.21101 122110.6992 122862.4112 241609.4819 1496956.535 92617.23795 194096.4468 997335.0134 126399.4675 1236924.528 169016.3815 164892.086 476910.2283 136598.1814 184599.7975 193096.1161 1389436.77 408710.283 456510.7635 116209.1554 136008.5235 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276871.2288 0 0 0 0 0 0 0 0 0 0 0 39436.20429 99583.38252 47168.64601 0 160061.7745 0 0 0 289880.3153 0 0 0 0 0 0 0 0 17510983.59 17190236.27 11452342.21 19107838.87 525.2841_183 - - - - - 525.2841 183 4 525.3068_288.8 0 0 0 0 603884.6504 286944.9842 548598.6712 359172.9046 1159272.498 569291.2371 0 435628.6449 280486.2227 460249.3263 472827.4145 460690.6779 476256.3103 286501.9052 637634.659 723796.2475 734340.75 1044209.29 991044.1306 882063.9744 1267664.041 837686.9798 827552.3038 1052841.989 594954.8383 866798.0465 326300.4169 714420.3334 1309600.647 605676.8315 965272.9986 900074.7465 1206257.871 706165.0723 492021.4579 1497027.376 863889.5309 1225118.526 605096.424 760727.2695 398460.9686 1038146.104 689070.256 0 760786.865 1563513.422 676035.1278 592549.2216 1164064.795 1499414.969 514420.3392 243630.0965 574251.1367 485633.1467 345012.4862 394990.6969 995424.0033 446789.4649 964810.0499 202718.801 266918.6664 473209.6632 286451.4939 685549.7652 857690.0725 646800.213 1000926.132 509848.178 1608272.702 337944.9477 1384689.377 1221886.776 677625.351 675888.4044 964432.9923 544329.2649 530723.3631 822194.3284 332252.4019 1367484.975 506075.9831 1140069.039 605388.3317 592878.0008 565332.2935 605270.7371 1837708.782 428595.7585 1313989.178 1145577.911 667204.7503 564489.7126 0 1557113.896 327835.726 597302.9907 515748.1398 1039039.166 702583.3582 780475.9714 483923.5991 1437585.319 247526.3336 1132394.403 1370168.959 644845.7393 512251.3301 174052.2204 555158.2684 506056.6412 739499.1677 373677.9829 777553.5525 1027168.895 1504394.117 311957.335 1145917.253 1231735.099 628705.5271 576272.3764 849180.3158 508264.3319 419887.2432 925693.0869 1504808.892 823276.0265 803120.7487 972911.3586 497273.508 1021378.207 478447.0405 898249.3394 960906.7036 786836.5135 580305.0196 738758.0731 1132853.973 609815.8369 662734.3564 479927.5286 0 512208.6071 481333.0161 629877.8703 1363332.295 730941.5425 1041794.219 523632.2232 351186.1121 1133483.089 588499.9946 936558.4047 1227365.806 489011.8355 852635.7981 808513.9086 1633148.408 384974.8451 0 1350045.918 554626.0511 628105.7266 865225.0941 588158.6824 540031.4284 253682.5942 452556.1896 1936135.154 529136.7052 1063604.351 1354663.388 1328016.237 1464831.657 687607.1158 507594.193 646195.0384 1107683.694 940456.2277 966173.5852 991028.9648 263695.4766 1146308.858 907667.2198 760391.2383 746230.5429 722285.7992 617142.3648 525.3068_288.8 - - - - - 525.3068 288.8 4 525.3245_267 12284204.55 17662894.63 11077222.17 13651100.53 4240288.491 9409341.997 12696057.9 5861818.987 2274908.749 12017243.23 12142102.62 4260020.096 11145213.2 3414133.848 3284920.142 4272787.805 8511189.498 13366011.01 12693567.37 4541625.007 8648623.013 2193496.636 7507412.653 6779066.182 9162486.879 17646738.62 8149717.804 11476492.2 6709602.896 13111600.1 9309375.787 14251518.25 4148706.156 5708990.754 3918751.882 13227127.99 1334625.859 7063388.605 16115595.04 9378749.054 7399869.835 7009004.485 5336950.527 9779739.618 12487724.18 11489608.86 16161060.5 11216589.16 19388352.17 7195266.998 12065888.53 21077162.94 15819167.04 16462880.38 6249583.461 7909126.5 5822283.024 11642139.89 5749110.875 11635898.99 4066556.737 6612442.881 8077236.183 8483048.459 14219624.68 15578391.13 15478080.56 1952239.947 4787733.018 5229030.63 5280224.207 8943979.185 12238862.94 15872484.94 2887237.075 2936194.971 7717445.705 7374228.946 7105572.439 12319524.09 9804341.285 3388346.837 8670111.522 6745056.886 7724984.42 14318061.11 1683413.209 6871777.616 11100488.36 5127990.213 8181810.894 5498026.009 16809481.49 10658609.25 6994338.41 18269316.6 18237812.61 5787506.639 22173720.75 19475298.61 11783917.77 3928105.521 20003566.32 6992848.395 13124092.69 5521858.653 5495261.164 13155612.1 13189960.28 13844502.44 14384110.36 4886784.565 10369233.41 6957093.718 9901572.049 2094900.895 8829327.037 5994209.918 11683257.1 9378705.372 14794514.14 11960263.05 7293565.744 6923365.143 6661174.572 3757615.583 4124202.192 8376129.692 3230261.507 13089501.44 5167188.593 8609579.66 6592169.766 5644732.351 10522301.15 13282579.24 8389113.105 6295181.745 8750387.191 2533444.794 10936626.38 9115638.377 15873835.93 11381708.92 10128287.9 13127767.26 13663026.62 12322805.01 7305593.805 20199149.91 11614921.25 8225844.649 5125978.14 6416279.169 7742593.254 8114586.075 8865956.198 6961576.526 4292648.231 6260119.73 8866231.642 4901655.351 10491166.68 9022056.336 1860725.037 7993325.326 9023736.839 11514834.16 9267616.681 4217398.354 12978590.76 10801343 16345496 7633956.97 2834150.977 6312989.61 8257843.425 9637811.608 8235752.185 12338374.16 12704040.23 7695274.867 3926108.149 12038123.78 2557605.289 13624292.28 8655763.138 18513761.56 18149782.29 21697989.64 13178661.83 525.3245_267 C07274;C07408;C16660 Nortriptyline;Protriptyline;2-Ethyl-5-methyl-33-diphenyl-1-pyrroline;EMDP 2M-H;2M-H;2M-H Multiple InChIKey=PHVGLTMQBUFIQQ-UHFFFAOYSA-N;InChIKey=BWPIARFWQZKAIA-UHFFFAOYSA-N;InChIKey=UPZKJIHNKKJIKX-UHFFFAOYNA-N 525.3245 267 4;4;4 525.3344_267.5 5611533.298 13810014.58 12617362.6 12466455.53 2328056.482 2278762.368 1759262.036 2568972.533 2190909.223 2662169.639 2254401.47 2024353.112 2778620.179 2332554.31 2069562.757 1716759.189 1749605.564 1970719.022 1511776.655 2125333.821 1940543.934 1508793.824 1592980.849 1929275.923 2329614.202 2138536.566 1978612.206 1771329.02 1530121.4 1686140.504 2524390.969 1798762.91 2468453.175 2106746.888 2008660.235 2660080.104 1499036.925 3198861.476 1613969.139 2447578.905 3023456.743 2340128.737 2355593.296 2752340.637 2112255.083 2522383.551 17572592.84 8784435.629 14874846.47 12125147.87 15683804.08 11561148.22 4443192.215 2025711.228 2061728.343 3130434.461 1483188.123 1471133.841 1360999.101 1195075.6 2534600.974 1664467.553 2975345.339 2903473.983 3608736.645 1783412.624 3295048.71 1525521.363 2720899.148 2249839.556 2139635.578 2061103.885 2771656.637 3449615.582 2181946.728 2822178.058 1393037.357 3799395.144 1999741.491 3353100.554 1702820.286 2424826.599 1932547.305 2198926.117 2981010.301 2347094.108 2574495.07 2706337.473 2311664.194 3153652.825 2340927.338 2985740.554 1295052.842 2417623.902 14910362.08 13867208.62 5340380.756 12614776.87 2135267.988 14312475.41 4994982.869 5234040.113 1848084.168 2609335.305 0 3718901.679 5044246.655 4563334.72 2996737.814 4246931.57 3638122.782 1370829.196 2467930.889 2181627.311 3384680.481 3447911.199 1914526.016 1330066.036 5615722.1 2616589.59 1375758.937 5339802.513 2517176.91 2424016.028 1278722.194 3032440.74 2028013.913 3418397.045 3553823.337 1577707.447 3057721.606 2377724.383 2421417.175 2965232.221 1674901.754 3104022.979 1863375.058 3877132.229 5871880.846 1644012.458 3939436.174 3730843.12 4942987.199 13624524.7 11780715.97 15658894.58 13614297.45 13955864.79 1990698.575 2609346.16 2743420.676 2174762.433 2231923.068 1167790.385 2371268.915 1060598.714 1796338.343 3010069.09 1846587.347 3059037.029 3382205.721 1381940.279 1971400.967 4912750.5 1321194.702 2261857.634 0 4462224.001 1472210.875 562582.5503 865521.0716 6205737.707 0 2465294.394 1904792.96 2154730.878 2930258.123 2641368.571 3189623.359 3821898.581 2125140.064 2902586.62 7674134.282 3599414.726 4136290.164 4256892.558 4756995.335 7326356.011 6688749.996 5294538.222 7853766.132 525.3344_267.5 C17007 Axisothiocyanate 3 2M-H Unique NA 525.3344 267.5 4 525.6333_40.1 0 0 0 0 0 849801.7079 971219.9555 0 0 404376.9822 410036.9697 0 0 241783.924 961857.579 543183.7307 0 196949.1982 1188283.643 254828.2553 0 0 0 0 0 0 0 0 373201.9498 0 0 378195.7817 0 388851.6444 0 0 0 159603.3228 0 441245.7186 0 462627.2123 620011.1496 333835.1299 0 0 0 0 0 0 0 0 0 93879.76804 0 0 0 0 0 0 0 0 0 0 510847.405 0 268127.7837 0 0 373400.3018 246649.8429 0 0 0 175024.9328 0 0 255282.8207 376156.9291 345333.8102 480196.7393 454137.7705 317817.2098 0 491779.2611 0 0 379806.9547 325399.2028 0 0 0 180926.2944 409495.8354 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210339.8186 0 0 0 738033.8531 0 344197.1178 270823.4951 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184695.002 210651.167 0 0 0 0 0 0 0 0 0 0 0 0 0 281745.8242 0 0 0 0 0 0 573531.3314 0 163844.5845 0 0 0 0 212825.5307 238025.7541 0 0 0 0 0 0 419842.6847 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 525.6333_40.1 - - - - - 525.6333 40.1 4 525.704_24.3 1588788.567 0 0 0 1361622.971 1428797.943 1963789.391 1505436.998 947033.5516 1767620.069 880678.2502 1142436.14 679235.9769 2147675.482 1941458.367 1707020.483 761969.625 588505.9654 912542.3444 1276592.077 4597891.787 2150090.849 1118929.25 2204951.897 1876436.896 740994.6752 1980216.31 652831.5193 1633876.36 1658119.574 1514923.608 2118508.332 573675.729 717959.4268 1843280.082 3196811.265 1510584.225 1495492.545 1862286.527 2754083.296 2247800.309 1425607.958 1533895.982 1215661.638 1354456.837 1438190.787 0 0 0 0 0 0 2087877.7 1973432.811 1999650.13 1092015.977 1722716.611 2183775.112 5789496.715 1936957.528 1022293.195 1774282.895 1704739.341 3051531.375 2305013.018 1220598.473 1783914.919 790816.6493 2434110.157 1450720.82 839212.7456 1888592.602 799951.8173 855092.1429 2198231.194 2367821.153 1492830.072 850472.2137 973712.4507 1442499.067 1645015.677 2033073.129 1243382.693 1288336.542 1527052.648 1214480.692 1173525.745 2940767.251 1620136.972 1626127.701 1121091.784 609025.6871 981802.7477 1543509.706 0 0 0 0 0 0 2597965.348 1084094.896 2278956.233 2573959.292 179085.0165 1592870.689 1357827.052 2664580.426 2412168.499 692925.7725 2013210.505 1896561.472 2280038.333 3784647.297 1732279.599 864213.1805 3586783.016 2521154.916 906222.8826 1495923.335 2721534.555 1234701.777 2489051.769 2906149.375 0 994674.4491 1013341.821 718800.8395 574992.9913 2719193.243 2270038.238 2612022.422 978440.3958 590019.2024 2091547.48 1193100.993 1177473.672 2774583.516 2043336.533 2634924.143 269160.2439 1981074.645 0 0 0 0 0 0 803944.3868 803026.0149 1588758.609 1041847.356 1250274.022 1369871.375 1381733.349 3863174.723 2622976.867 3108428.293 1317766.607 1117596.174 1773712.869 2258504.149 856263.3299 1190369.018 1180273.914 1996612.626 722376.0746 1430172.528 1808451.507 758929.5835 1769681.815 4026935.949 955190.1765 1038896.901 985198.1214 1901698.605 2502093.247 1021022.826 1086854.869 652029.0331 1680074.787 1447096.94 2046869.409 1337518.741 2047844.894 2367006.609 2140574.63 0 0 0 525179.1858 525.704_24.3 - - - - - 525.704 24.3 4 526.223_172.5 0 266850.2024 179574.3466 213824.8442 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193511.3454 0 354360.3359 282129.4063 227632.824 247969.1544 0 0 0 0 0 0 0 0 0 0 0 0 99125.69217 0 0 0 0 0 87900.28436 19122.72186 18871.86041 0 36245.51423 0 0 41879.76539 0 37270.64999 33274.5612 30768.80063 42115.92904 0 0 0 27079.22516 19499.44212 119852.1564 43579.14481 0 24495.26659 17759.67943 17967.73176 170394.1747 206644.9387 194463.4605 271690.5225 219871.3196 221105.0034 0 0 0 0 0 160085.6214 35019.13187 0 0 0 194570.4909 0 12600.33557 61581.88643 23632.21236 0 0 11994.25254 0 0 0 15146.82572 18369.10742 0 0 33251.9874 0 0 0 0 0 48558.72204 327237.4499 0 0 0 0 37925.37175 24994.55433 0 0 13754.22443 165489.2641 181595.2931 383502.9802 252098.099 318167.574 179574.6007 0 0 0 0 13064.95312 44615.03848 100855.7311 12495.31375 0 0 0 0 18218.34722 79312.02707 84688.17567 16233.39494 20273.58337 0 0 0 7370.259915 0 10765.42387 62621.31037 0 0 0 43200.85917 0 82464.59834 0 0 0 0 0 0 0 0 9918.616702 190006.275 204763.0519 375305.7083 0 526.223_172.5 C01688;C01925 Destomysin;Destomycin A;Hygromycin B;Antibiotic A-396-II M-H;M-H Multiple NA;InChIKey=GRRNUXAQVGOGFE-UHFFFAOYNA-N 526.223 172.5 3;3 526.282_195.3 2324793.687 1465313.066 1720777.474 1751931.585 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1921022.772 1863946.832 1421356.654 1043811.879 1652670.434 2167840.073 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 2268863.342 2332543.642 1091619.167 1121641.046 2019113.582 1928358.87 16882.60298 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2116681.673 2029518.234 1148652.089 1566107.777 2085457.451 2053678.621 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 0 0 0 641258.1875 2056027.418 2176060.15 1544128.902 2547229.916 526.282_195.3 C09996 Americine M-H2O-H Unique InChIKey=SBDJWBSJRCPRDV-PFONDFGANA-N 526.282 195.3 4 526.2904_199.3 18419107.46 12543765.71 13695009.04 13388510.17 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 18242578.09 16875468.42 12290212.21 7730167.884 15907628.48 16122890.9 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 21132812.79 20208168.83 8422725.581 13098662.37 17509976.18 17080874.09 0 0 0 4838990.838 0 0 0 0 0 4852516.69 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4807702.103 0 0 0 4863288.333 0 0 0 0 0 0 0 0 0 0 0 0 0 19698102.12 19150857.82 14195433.25 12171705.15 15721211.14 15476365.17 0 0 0 0 0 0 0 0 0 0 2177547.993 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 19770633.74 19206632.14 14696446.29 20803530.93 526.2904_199.3 - - - - - 526.2904 199.3 4 526.3116_199.1 46346169.86 61542925.73 40379502.51 40406198.69 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 34056730.26 43272539.17 67003379.99 49254577.84 47991004.16 49275823.17 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 57940630.77 55093952.87 39632203.74 40494984.44 44836484.9 44284172.11 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 53191563.87 50848273.66 55330222.63 51556821.23 46150283.89 45901110.31 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 56547033.02 54571638.31 64204406.13 48331461.11 526.3116_199.1 C15684 Mycinamicin VIII M+Na-2H Unique NA 526.3116 199.1 4 526.326_273.3 2514615.4 2955939.065 2939835.582 4291582.31 2919664.381 1995390.003 1174478.91 307737.9298 1403492.218 726510.1638 1158965.821 728650.4044 515741.0833 820724.1102 952760.0659 578231.5716 1564404.532 839884.9357 774153.0794 947769.7004 1658495.963 852915.9507 1096404.243 1828146.206 2772907.402 1904372.552 1909011.001 304800.0777 1487763.751 1128129.214 1453451.333 760636.0357 2435403.305 1839661.155 1726689.726 1909051.839 2055033.391 1124794.573 1173875.912 3251461.169 4282284.742 741049.6829 372143.2906 3288607.579 2649145.026 2245966.55 1591932.715 3949053.06 4115316.228 4789180.659 3994244.574 2440642.721 2002752.096 1024547.979 684409.7007 1474961.96 0 2675314.754 1223929.87 1542506.083 1400831.471 830751.0248 0 1263634.112 3653530.701 1427102.35 0 3431673.931 2641192.043 2576166.825 0 1066583.27 2199764.244 2327909.862 2541896.154 1400189.515 2198751.589 3143259.429 2063454.436 719941.4279 0 1842897.818 2221101.565 2290605.438 1980958.67 3048771.996 2501654.611 2485837.471 3181505.335 1015046.347 2078976.46 2438003.524 1261399.896 2506137.277 2096054.657 3334223.115 3460372.896 3540667.586 2938248.727 3775778.201 2533197.129 3859863.062 2616776.919 1620839.504 937959.0901 980627.4156 2469173.918 2004492.841 2242315.14 3181002.143 2014698.755 1812616.21 399487.225 1610694.178 1170357.845 220009.9501 1821467.95 870529.9858 1894898.901 1175051.003 1292591.207 1833964.422 2788701.308 738949.8222 1327665.377 2317982.383 3376894.933 199857.3307 622444.873 1383344.729 335047.1021 1744587.202 976220.3362 1862741.886 1296742.239 1628865.85 3460591.332 1862224.17 599706.1348 675632.5869 3869864.033 1879585.201 2850522.647 2567046.027 1408156.787 4288372.307 3322365.358 2361108.652 2640515.558 1663052.386 1195976.021 2445454.934 1560204.466 1191813.012 1742252.181 565115.3653 1330347.138 1665189.528 1525852.396 2262139.708 1472634.237 1133167.138 1533918.226 1348558.665 2095519.766 563586.7313 1574345.325 3812044.655 1281854.677 848691.5917 470424.4461 1378181.298 691001.9675 571638.7684 531259.1251 733713.7186 630015.3367 1771106.171 868664.3562 426639.9159 2253914.212 4014461.845 2300773.777 1085930.266 778410.6602 1573562.656 1002012.722 4684206.705 3697566.352 6246659.822 3863644.177 526.326_273.3 - - - - - 526.326 273.3 4 526.6403_34.3 9810810.809 1637174.217 2782926.307 2510141.491 15097779.66 12508381.83 3660162.399 6853326.005 9707674.713 6918812.555 8220773.176 6441299.273 9185353.968 8793368.486 6276186.396 11532041.42 7215976.116 4578705.667 10234575.64 3392430.307 11932103.77 15647866.17 3293667.84 6380931.306 10802596.41 10826853.43 6697164.883 8353286.541 6808043.431 6339175.542 5874199.509 8408944.023 9272369.755 10522405.61 8610515.082 9670876.216 3442028.082 5054743.904 3606159.475 5395794.178 6641184.895 9753302.473 11179114.92 10347261.35 13896976.02 11629389.31 2820230.667 3025537.261 2365932.699 4444643.743 6251954.545 5092426.053 3919054.839 6023075.412 10317140.94 6576727.983 6751760.676 6141105.944 6156485.142 5300757.404 3824879.386 5510232.571 13023363.94 10968550.06 5860920.15 5530217.348 5107438.094 4305595.294 14341316.46 6543656.933 5389379.311 10055425.58 3896422.492 3486796.879 11479686.08 21801297.68 10741777.15 4374373.415 4464882.113 11527789.38 4875462.429 4479948.289 7036514.515 10177483.77 7398226.9 7503880.451 7826820.993 9418640.648 5122101.746 5591883.794 4188216.789 10551130.91 11580334.66 11699470.03 4275283.934 4187555.137 3776324.236 2953979.018 4939721.207 4198426.944 3539074.66 4403446.843 6805214.208 9863445.383 8537309.044 6818884.591 6265373.643 7385183.747 8321042.252 9034548.024 13509268.37 3557082.898 11141061.8 7584541.535 5782747.626 8171097.179 5298918.824 7787242.823 6537346.856 6819175.33 3173545.169 4145091.574 5721176.638 5044127.433 8077576.413 20319746.35 5022031.92 16678224.71 15778382.34 14699356.04 7499743.275 6145965.144 11447461.05 3216333.112 9226395.05 4914247.345 5410310.424 5601218.521 6364021.176 5681620.844 8827149.44 8412476.069 5083527.9 4661532.946 3576687.214 3389063.084 4713113.337 4894004.201 3839921.89 2684792.351 6923618.55 3007084.254 7747697.376 3572774.81 6693761.681 8271405.636 5547905.604 3608166.118 4760609.069 9599674.091 8252163.033 14086684.16 5251129.748 7208549.179 4897733.185 10116625.67 5155601.192 3979977.203 3503702.588 8102679.786 14261248.84 6771177.924 4086963.876 11584127.72 7111502.1 6719758.718 11612935.52 8717582.828 10490504.15 6780744.992 7081244.596 7447580.77 7856095.601 16170050.11 10266950.84 12339996.81 9844808.199 4792265.035 4059954.365 2727239.928 19865896.27 526.6403_34.3 - - - - - 526.6403 34.3 4 526.6809_23.7 1741666.919 0 0 0 0 3466680.584 3004329.245 2430102.512 5667326.024 4169037.092 3691895.903 0 2011277.37 3149490.215 3158516.301 3877404.568 1603838.823 1847643.113 3532109.242 1949715.159 3353013.911 0 2252892.042 3847548.838 3956938.609 4208864.705 3517150.745 7237377.728 4732678.167 6045458.882 4347919.005 3267800.148 6827305.222 3886600.423 3231701.416 3249214.767 4017147.597 3403212.865 3796582.608 5199548.552 3400541.877 3648846.587 4052325.106 3753776.334 0 0 0 0 0 0 0 0 2483832.58 1715192.946 3298929.893 4143298.504 3699730.02 4239890.132 5344773.291 2863942.332 4962605.1 5108463.031 6299919.172 3765994.245 2850902.587 1534951.812 5199895.769 4105347.095 3647821.104 3386682.707 2383166.359 5446151.066 2673073.32 2347632.037 5441340.905 6096654.625 3664089.201 1113593.388 4086674.962 3784004.42 5981870.627 5361934.614 2942845.889 2957960.257 3362431.956 3404082.084 5029700.166 5114754.768 5029378.845 3381787.451 3167658.539 2607110.318 2616476.664 3636714.508 0 0 0 0 0 0 3021661.043 2839219.605 4507554.192 3204135.782 3402923.505 3924386.19 3095156.595 5334573.355 4937535.681 4265581.436 3498193.166 2340202.336 5730057.726 2433149.625 2841325.846 2969106.896 4005035.972 4216764.977 2708353.05 4107217.026 2294094.184 2291265.53 3209439.633 3337919.356 8080061.875 2762066.157 2874230.425 4485427.779 4274978.411 0 3426965.417 2805959.261 3607428.215 3845381.044 9280796.245 3738807.482 4381562.853 1527385.133 3767557.278 3607378.757 4142106.838 3711301.383 0 0 0 0 0 0 2461948.379 2124372.722 5680155.606 2772264.856 2710695.355 3155561.238 4665762.256 5019209.08 3918042.534 3420065.934 2082467.904 3930212.237 7309942.44 5677686.636 4645918.445 2149163.927 4216108.701 3432549.109 1938034.16 4502952.052 1902933.19 5266255.84 1745173.876 2492302.478 1720698.134 2787880.767 4805351.107 5673650.801 2986664.192 5482788.282 4498664.194 3559697.078 4471453.031 3449859.265 2905091.655 4741976.899 7116131.786 3116417.218 2807311.59 0 0 0 3154907.921 526.6809_23.7 - - - - - 526.6809 23.7 4 526.7024_24 0 0 0 0 0 0 859975.8405 0 0 1255664.205 0 0 0 0 0 0 0 1349659.256 0 0 0 0 0 0 1545261.656 0 2111569.103 0 0 0 0 0 0 1418190.038 0 0 0 0 1290853.386 0 1922241.715 0 2791193.216 0 0 0 0 0 0 0 0 0 499766.3962 0 3207127.953 1593953.971 1707835.158 2077659.951 0 0 2584467.353 0 0 0 2715934.864 0 2188807.887 0 1961749.478 2527932.374 1814177.168 1434457.27 2915281.354 3812465.002 1865246.687 0 1200986.1 0 1518149.986 0 0 4569901.2 0 3084369.6 1434499.793 767736.619 0 552430.6008 0 1736779.713 1815481.138 0 2965218.035 0 0 0 0 0 0 0 0 0 0 839455.7239 0 0 3493046.512 0 0 0 0 0 0 0 0 0 2887901.302 0 1960541.92 0 3893093.775 0 0 0 0 0 0 0 1289635.304 0 0 0 0 906488.0197 2373661.541 1394830.719 0 4693684.967 3340782.78 0 2822338.073 0 0 0 0 173239.9628 0 0 3050328.503 1155620.351 0 1419730.6 2445121.785 1714869.225 0 0 2239561.974 0 0 0 0 1607654.35 1074488.173 4396492.256 1793314.232 1445329.267 0 4150328.178 281505.7277 0 0 1712169.329 0 0 0 889201.3594 0 0 0 2192671.569 2968287.429 3283289.814 0 4816629.839 0 0 0 0 0 0 0 526.7024_24 - - - - - 526.7024 24 4 526.7351_83.6 0 0 0 0 0 0 418948.2913 252422.8156 205757.9901 298732.2571 234132.6257 228570.3288 246177.5931 226991.1949 255349.02 267047.928 215285.983 350983.1505 0 330148.8005 0 213688.9879 0 285111.7018 111278.6604 0 320712.0833 0 296515.2445 185803.6947 303878.2321 347944.0006 126951.8009 0 0 188326.0538 226720.126 145159.777 229472.7098 210950.4566 193515.631 101637.9849 260472.1433 209358.7149 0 0 0 0 0 0 0 0 245556.6743 250166.2818 285754.2876 397057.9791 245983.9248 417502.6293 366260.2426 234713.3243 339388.9862 316667.8517 211931.18 0 158075.7535 174738.5259 0 233177.3348 213374.1068 177149.0496 287726.9979 169705.4923 242862.0453 198851.9582 276288.1196 198289.2113 232703.0976 278005.4993 326169.8971 233653.211 255167.0804 279133.5428 185322.7209 171764.3447 291421.8229 0 199631.0622 291519.4386 278948.5102 263355.5033 269290.0247 0 0 0 0 0 0 0 0 0 171680.7964 260094.5746 186908.2152 286212.9385 208507.3577 271116.8575 238309.1925 283423.8058 254890.3406 0 0 281899.7448 215186.9589 0 291366.9266 275613.5748 284978.9068 233278.9761 164878.9755 168589.2183 199531.1889 191152.151 269431.3887 508298.474 187963.9611 0 223708.0045 0 0 0 0 0 167956.5856 286348.5442 207410.8718 215572.8241 222042.7117 270525.7406 229380.1656 258883.241 0 0 0 35124.65264 0 0 0 0 218560.6707 274297.769 0 333762.8058 267450.5041 207166.9367 210040.6661 262102.4943 249796.9747 0 216848.8544 0 283576.4622 0 0 0 0 0 0 241228.8324 252278.2398 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 526.7351_83.6 - - - - - 526.7351 83.6 4 526.7672_34.9 0 3772250.92 3520372.471 2989861.178 3690725.405 3693897.12 353812.0618 665445.4884 1292871.617 1770323.697 2130583.151 1430589.563 1516688 1722102.047 815498.5318 1723959.676 613104.9151 470472.693 1660760.071 930661.8521 1697389.646 1341416.941 0 0 2864272.006 3443735.995 0 1287452.154 1617112.341 936001.7521 533289.5939 666336.66 1368059.691 789200.9859 1461831.471 0 944514.2228 0 0 0 0 0 1891113.518 1880686.953 1843470.488 3405846.802 2632251.854 2907903.623 0 2697724.748 2609663.354 2960445.602 0 0 0 0 0 0 0 0 0 0 1016687.838 0 2035047.536 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1553181.668 0 773108.7247 0 0 0 0 0 657609.926 0 0 0 2446936.882 2456797.789 0 2660630.644 1821773.563 0 0 0 988573.8477 0 0 0 0 0 0 0 0 0 1366633.782 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 2185809.903 2787515.968 2448571.827 2519321.945 2258759.246 2407584.259 0 0 1724841.774 0 0 0 0 0 0 1515102.984 0 0 2002972.791 2536118.912 3057470.304 0 0 0 0 0 0 0 0 0 0 527784.7134 0 0 0 0 0 0 0 0 0 0 0 0 0 3094860.607 2027605.309 2531539.333 0 526.7672_34.9 - - - - - 526.7672 34.9 4 526.7845_27.8 0 0 0 0 0 0 1303862.592 0 829638.1655 680446.8462 0 0 0 1337386.197 0 0 0 0 0 1641414.948 0 978360.028 0 604582.3601 0 0 739946.9592 0 0 475267.1671 828357.9109 1444122.805 1130893.783 1941131.674 0 0 562601.0147 580973.7365 455985.7562 1029006.625 0 1273944.873 0 0 1502624.608 0 0 0 0 0 0 0 0 0 0 0 0 0 0 402892.6298 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 777011.5704 0 0 0 0 645244.8753 0 0 662940.9335 867195.3775 0 0 0 1756245.682 784556.609 0 0 0 0 0 0 0 0 0 0 0 0 0 1545371.168 0 0 0 0 541023.2821 0 0 1179521.657 0 0 0 0 0 0 2004286.386 0 0 512136.8928 1425772.701 0 0 0 0 0 0 1368209.45 523220.1799 492730.1214 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1565725.746 0 0 0 764908.4807 0 0 1416428.951 402438.286 0 0 0 0 0 1332575.071 0 0 0 588665.356 0 1958182.754 0 0 0 0 0 0 923371.9415 0 0 1796258.653 0 0 0 0 0 526.7845_27.8 - - - - - 526.7845 27.8 4 526.81_118.7 0 0 0 0 0 0 516141.2083 0 645445.7413 537949.2804 0 0 448157.6964 0 0 0 0 0 0 0 0 0 269774.5093 595338.8877 373988.2717 0 0 0 318785.5888 468976.3354 0 0 431466.0815 315612.0765 303638.585 526228.6598 0 0 0 334360.8017 425977.9645 162817.2218 0 486001.555 0 184248.6549 0 0 0 0 0 0 243056.7717 394853.5309 361477.9665 292375.0718 418266.3114 99689.45796 601920.9602 813738.2314 482741.0983 27011.4977 304904.4864 0 172278.2033 0 280277.4299 0 0 185763.1027 308202.3729 54199.39625 0 155420.6745 175640.6174 23219.0134 0 0 0 222510.6156 264518.0615 395277.3016 0 59904.21202 0 72336.92048 0 175444.8213 217208.7991 121047.9123 0 0 0 0 0 0 0 0 0 0 0 271176.7384 264846.3247 0 242114.4001 193458.7891 0 420556.6839 0 0 0 0 238514.5449 0 0 0 0 305979.4512 376479.8722 0 0 282641.0405 357715.1211 0 0 0 194104.3371 213734.9585 0 0 232630.6009 184877.5236 0 404483.0868 187299.3565 286527.6918 185721.4645 686435.4297 0 278967.1733 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288921.1623 346336.7849 0 0 0 466251.4324 0 79175.64066 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 526.81_118.7 C08031 Erythromycin estolate;Erythromycin estorate M-2H Unique NA 526.81 118.7 4 526.8138_25 3633730.991 4285020.118 1388220.553 795719.0349 3360698.193 6895826.229 1961074.883 8392949.3 2995381.371 4730600.821 8649559.213 7178515.76 3381892.996 5021390.14 7883695.55 12743843.82 14832253.89 8590430.731 9738793.602 6164490.621 11379041.54 5345978.804 3875092.415 4465045.779 4236742.67 4481654.341 3443627.169 9447500.126 6078806.666 3147668.765 2838061.427 3227606.08 8392202.24 7120875.178 3812505.124 2433015.119 7525129.64 4783377.114 2723099.988 2845091.009 3165070.418 4186068.223 11647463.84 5408073.134 4025265.212 6151786.865 1344475.229 2010432.178 0 3581050.742 0 841230.3164 3867371.56 2757835.593 5576249.459 14584884.83 8497006.279 4630480.178 4166796.16 7968305.836 5735452.17 3797525.888 6840251.646 6638452.416 5176365.985 3539736.567 4666375.186 8581217.398 6363878.888 5038548.087 1988207.431 3632436.386 3377145.583 3206426.291 5027513.013 9312541.837 7534320.452 3525030.816 5691443.034 2487797.682 2995634.994 3516327.062 7153557.823 5154159.362 8991175.886 3233435.577 3996020.741 3126813.415 5350145.062 7001285.856 4391983.035 15376788.15 5640864.135 5368602.431 0 0 6253662.853 2462526.744 0 0 3536811.442 2601147.299 6980301.108 4236058.234 5675041.682 3145355.981 3011784.62 2851003.064 4729858.575 4190918.158 11098440.6 9442975.445 3955851.211 10806640.06 3848900.303 7241891.144 7439701.892 5788919.225 3824462.085 5227461.422 2533759.441 2928460.208 4854357.312 6732105.567 16631145.7 12219182.18 2469613.449 6070977.232 9408918.515 13909461.75 4990229.173 7169645.91 6668376.285 2809351.441 5733196.054 4245432.21 5638333.423 3852677.41 4972460.686 4182196.894 4767553.179 3315941.981 0 0 2522232.863 2177752.368 0 0 3418957.781 2872375.434 8712859.199 3072174.499 2908764.358 2945600.251 4635258.898 3846701.585 3181562.702 7490190.32 12649051.44 7476172.413 3517531.808 8763270.137 4682909.309 6938394.594 6247804.855 5823062.517 9291800.908 2198015.172 3193841.333 5723892.645 16600689.76 4627421.889 4404895.532 10478599.02 8087039.521 4483422.711 9175725.973 5854284.95 6364475.977 9575670.453 4026111.216 5288231.063 5362618.819 4469494.471 3990662.09 3268094.589 1789517.712 0 0 2174582.347 4527417.288 526.8138_25 C08031 Erythromycin estolate;Erythromycin estorate M-2H Unique NA 526.8138 25 4 526.8517_28.1 8190604.18 11543353.66 14687524.91 9291985.623 7829621.177 7006518.903 7922414.658 4593268.739 6137882.26 5391559.164 4328886.067 4339308.634 2440952.925 3398517.996 5144636.165 2138111.791 2338645.423 5259419.823 4458331.008 5551455.803 3901386.202 4831625.064 7876666.878 7686841.978 6372174.479 6051540.365 5472035.771 3278537.217 5364511.165 5154122.831 4316207.948 5940225.205 3090673.75 4596812.901 5621816.765 4421794.013 2421763.078 6502240.637 6500851.918 6259192.779 6790493.824 4839425.79 3411328.817 5435789.791 7608482.789 6930870.412 11333795.3 15562373.73 0 10788140.86 13560337.34 16324152.74 7579504.225 8129707.549 6781371.721 5639402.386 6559885.587 6417415.395 5865035.871 3904998.521 7084394.089 6988885.301 6732687.755 6074637.873 5688227.5 7174669.181 4875793.45 6246209.74 4934565.603 7172125.717 4978214.956 6805664.9 7764684.541 7712031.59 4319181.956 3351630.613 4814496.791 4350457.374 4105550.578 4740997.19 4118181.879 4726028.177 2693269.644 3301290.445 3599940.399 2468848.203 4130683.268 3806525.987 5380340.809 2654958.267 5781059.751 3471354.632 5685153.854 4995754.119 11160131.71 11094949.63 10042283.86 2380343.684 12554587.43 12290871.4 9017469.302 8485588.269 4642795.056 5663241.502 4071368.907 6314437.305 5800555.79 5097838.185 3449967.307 4476859.848 3075678.316 4764668.51 4532414.142 3826313.188 5516481.361 5249382.134 5349307.129 5623398.126 5072165.855 5706865.096 9644079.269 9076675.574 5603865.536 5241795.464 0 2773368.612 6290475.514 4401310.515 0 0 4060793.167 4024803.523 3724778.531 4504608.335 3084809.231 6359785.04 4740527.958 4770745.748 4663262.257 5155979.337 6771854.203 6559089.354 12123212.69 12755408.31 10973471.61 11790500.85 11006754.28 11076658.48 7545944.742 7499576.329 3616460.459 5921815.156 7516093.273 7131561.064 4822413.892 4106320.096 5679293.041 4265921.817 5147557.733 4178958.564 4319207.876 3037375.153 3603369.379 4217099.586 4865790.132 4738962.372 4359473.979 8046262.96 8089959.552 3555053.698 0 5868549.625 7002018.694 4637149.57 3054104.894 2708010.929 4491541.872 6452468.552 1658546.769 3542890.425 5569389.026 4114842.685 5326327.69 6171164.999 4405732.524 6201937.337 7894448 14872275.06 15204440.63 11364718.92 7116600.201 526.8517_28.1 - - - - - 526.8517 28.1 4 526.8526_199.4 411985.1016 0 0 0 0 55932.3871 161690.3146 241108.1697 248713.7346 459535.6916 472432.8437 270574.72 398199.0464 476282.2551 438080.7102 147283.3191 268972.357 410181.3359 257111.1305 446574.563 457821.3698 460747.7985 383617.5921 293545.2041 412513.5221 400919.2741 391784.427 385721.6779 302537.5807 72487.75965 382252.68 398822.5703 333818.6004 446371.5609 380316.9015 338138.4845 61249.81105 464362.7117 532511.3682 599219.0791 546635.145 549258.4239 473980.8268 467023.3922 586859.0827 528898.4235 0 0 0 10648.78264 0 0 0 45233.17099 159771.0534 160510.745 516114.364 446947.9549 544645.4232 603338.7866 637021.9823 513992.6971 538614.2476 476311.3785 248624.0152 332455.056 264507.2609 408147.4596 404613.3774 244293.4201 234651.3859 383710.5782 380795.4424 351126.6042 362829.4253 404648.2142 286790.3442 332496.9955 480199.5792 375245.5568 439041.6762 279362.6497 393147.3117 421963.4921 417131.3136 415915.7436 373424.5693 454193.0094 356050.779 404715.5204 405661.1893 323430.277 380656.4331 349049.2444 0 0 0 0 30791.70277 0 49011.61101 38372.68134 99776.06976 323686.3686 220234.412 310039.574 239625.6177 332171.8179 187325.3331 481570.5285 473752.146 402871.4675 477664.7063 340878.7244 399086.481 325647.1408 244905.1035 432018.0201 432648.2522 403459.0254 348120.7792 417821.8499 428605.423 306706.0368 0 441179.9695 406934.9601 82972.27476 0 0 434388.9148 511590.7814 243961.3274 369056.7948 577334.3715 324127.037 537353.4859 347500.8787 185654.7462 294158.4425 243098.408 454936.3697 0 0 0 0 43856.2323 139279.5485 45003.24798 77018.94298 194399.3213 245033.9942 284884.1902 331071.9307 362725.9241 362753.8838 301218.4567 204801.6816 454037.6029 512320.8223 291290.5246 326018.7597 347968.9428 442113.8768 332411.3361 473050.2365 501750.7034 355849.1557 363808.8098 648046.3504 0 443157.2639 382437.9953 559776.5155 450978.8944 411354.1518 501046.3838 321649.4931 247583.6576 436828.5954 346074.3365 315134.8702 145058.3417 449914.6485 348956.4103 369778.4395 274081.0733 45342.31548 0 59453.11578 55363.00301 526.8526_199.4 - - - - - 526.8526 199.4 4 526.8903_29.5 0 16815986.56 9983936.147 10058108.58 0 0 2865012.526 3809591.962 3727218.024 3693437.482 1639109.102 1670948.418 1971927.414 3919668.385 0 0 0 1782390.564 0 2098963.078 0 1835041.945 0 4262341.12 2453912.03 0 2251458.472 0 0 2340566.569 1918071.029 3571808.801 2439753.524 1751622.609 0 2193089.976 2013435.266 2174106.68 2018776.463 2024984.18 3900146.859 0 0 2013185.345 0 0 11877600.28 10844391.09 15562285.87 12386111.05 11091827.4 11901778.29 0 0 1726484.205 0 1820296.798 1337629.474 3952476.533 1577571.012 2363600.703 2880788.696 2166319.3 0 0 0 0 0 0 2175009.071 6143706.744 0 3461671.693 0 1438733.863 0 0 0 2118036.486 0 0 0 0 0 1932175.566 0 0 1114888.016 0 0 0 0 0 0 11341547.18 13123367.66 12196967.81 8917113.96 9408777.222 13090276.5 0 0 0 0 0 0 0 0 0 1879450.173 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 6125027.452 8383188.022 8928850.378 11037754.4 10595243.52 8874053.762 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 870398.7609 0 0 0 0 0 0 0 0 0 841638.5098 0 0 0 6833588.964 8681141.354 8622146.656 0 526.8903_29.5 - - - - - 526.8903 29.5 4 527.2847_195.5 303819.8255 165299.1923 144350.5399 529336.119 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 589195.968 167680.6669 0 159838.4436 273670.0622 268288.3243 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342909.0561 313851.6847 96598.9285 144712.8204 208907.6818 215222.0483 0 248457.5207 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268807.3183 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283778.2054 0 0 0 0 0 0 244317.5543 269829.9314 148894.1787 137029.2707 244242.2667 202444.9869 0 0 0 0 0 0 0 0 0 0 0 675774.8612 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241344.319 302771.5929 127806.5986 334360.0203 527.2847_195.5 C10497 Feruloylputrescine;Subaphyllin 2M-H Unique InChIKey=SFUVCMKSYKHYLD-ALCCZGGFSA-N 527.2847 195.5 4 527.2939_202.7 5355480.271 2841357.619 3978442.212 3641473.281 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 5133475.448 4824943.034 3053580.801 3322879.101 4930839.703 4958173.47 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 5558925.977 5389653.337 3476773.66 2983040.415 4662836.912 4469825.029 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 5453169.699 4959168.701 3264227.655 2979259.324 4238810.84 4238126.355 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 5523763.144 5331880.46 3711026.346 5774170.962 527.2939_202.7 C15739;C20009 Westiellamide;Iriomoteolide 1a;Iriomoteolide-1a M-H2O-H;M+Na-2H Multiple NA;NA 527.2939 202.7 4;4 527.3205_192.8 10289218.4 13690366.77 8750876.14 8607949.918 0 0 559609.8496 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170018.0003 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11536250.84 11192409.43 14824162 14492205.31 13979698.78 14211845.01 232779.4508 441330.2137 691901.3825 697501.3092 210606.5793 197712.4466 357024.6996 791826.9128 365968.884 0 335913.0274 386970.4473 0 391757.8847 425678.7642 471141.7721 627680.1643 193431.4365 393668.3376 0 234652.2204 261961.4218 254935.0432 206822.8053 210538.5655 274076.7044 209978.6463 289344.5193 217254.654 285510.3783 236501.0933 200128.9591 196921.0967 200080.6141 0 568979.8297 216584.4422 205912.1554 199806.9045 1707570.074 240756.9199 240645.5243 12505733.51 15141706.37 13958174.98 13695646.83 12754407.68 12515857.32 399796.7501 381052.3318 253611.5516 247468.1046 251091.6018 231722.2881 0 697158.9778 309354.341 377722.9509 237160.5891 257584.5666 290632.3277 275735.0491 258581.3848 1496023.812 292793.5941 0 350291.1013 238656.8348 371747.7449 359561.8769 250203.957 321298.2352 225279.2252 419740.0388 293614.635 595901.0711 353051.1918 225152.7389 334648.3477 280480.0177 325305.8761 259858.2653 312233.178 593564.4348 262714.0862 409791.8178 360918.397 254647.884 342802.9477 345552.2431 14909414.11 14308283.05 15677363.73 13421404.26 11319535.51 11238906.82 202843.2413 150330.1506 0 481442.4783 65383.76819 81300.80154 182705.8411 106103.7318 0 78032.48889 276590.7354 544184.1771 0 77948.92408 89849.1723 160007.5061 198875.1164 196157.3686 238808.0921 112895.5221 90334.39843 69031.73331 77409.70752 99360.08589 0 220414.5485 184992.0093 78130.84089 80247.98807 434453.2623 258971.9717 77571.33493 229858.4039 64449.59613 188692.9332 106273.2687 171794.2712 96240.33292 87636.25228 14328160.36 10585163.13 16431553.73 11642430.29 527.3205_192.8 C06630;C09036 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;(-)-Apparicine M-H2O-H;2M-H Multiple NA;NA 527.3205 192.8 4;4 527.3912_290 354982.5898 0 118831.2265 139922.2583 240619.1325 278337.0821 481910.3209 505863.9195 536400.1797 608522.3639 553955.6771 658508.2506 687389.8196 718942.174 489885.9964 533226.2571 464921.7914 539155.0139 563987.5137 649771.5154 753690.6907 594582.9835 542855.1797 554541.4188 794285.0708 756013.4394 603328.0948 601886.558 685125.9916 3124368.812 500086.5081 455783.8751 772590.679 487318.8999 559973.6815 1415865.847 598850.406 364857.0155 0 0 0 0 0 139234.705 183626.8745 148432.8418 0 215206.0899 0 0 0 0 367206.6658 217894.3814 391917.2985 328236.4232 343886.2621 444669.961 449249.4896 268409.6314 429567.7377 355965.3815 285169.6589 1247633.916 344213.668 438960.7157 495193.5208 439473.4301 294022.7079 273498.9659 523789.6063 363400.987 395072.9435 552966.962 1167535.377 273717.929 328988.0443 323703.6372 907226.4462 1007669.028 253276.2463 0 584091.7185 363015.4125 1935434.693 359103.9915 513868.5408 260682.352 765484.1782 281635.9182 740989.808 469784.8652 254604.1517 348880.8649 0 0 0 0 0 0 328026.2666 501278.1196 0 240660.3127 213871.2653 0 285460.8877 410336.2865 711269.4341 0 332387.1523 579536.0435 655834.0758 421511.9044 432188.8613 257374.5975 1089500.832 287758.5294 274522.2016 369445.1777 342298.108 278605.2489 804924.1279 219876.1938 294627.0193 679865.0119 407190.6495 1038858.231 255405.1128 1397733.979 632990.1519 243553.8137 458935.9163 859496.6489 225982.3025 256016.1761 369827.8164 515473.397 290661.8045 1265535.232 383157.1793 418470.7057 596372.5048 0 0 0 0 1028161.156 0 0 0 363468.1698 196542.8772 538722.0666 201341.2238 593277.2009 920691.4533 1102003.896 587152.0491 311492.9092 344167.0611 198341.9917 494517.0749 470447.6605 169814.3905 792188.7397 0 456461.3586 234750.9219 0 0 0 0 0 0 241533.1798 447709.1478 0 0 0 0 0 0 0 0 140073.3201 228378.0088 179277.1135 0 0 0 527.3912_290 C05803;C13425 2-Hexaprenyl-6-methoxy-14-benzoquinone;3-Hexaprenyl-4-hydroxybenzoate;3-Hexaprenyl-4-hydroxybenzoic acid M-H2O-H;M-H2O-H Multiple InChIKey=SCPRZSDIZDIQOW-FRICUITQSA-N;InChIKey=LKMQQQABIGIHGL-LAAQXVIISA-N 527.3912 290 4;4 527.407_288.1 1199168.124 1458551.563 814180.7143 856780.4417 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2515716.296 1937404.108 0 0 931944.5628 1416481.538 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 1535145.299 2249545.966 297103.5492 0 553124.5578 901005.0002 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2127830.801 2015601.947 1016369.513 1142998.499 1138843.913 1105664.363 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 2252718.367 1202262.949 2044174.514 380639.2345 527.407_288.1 - - - - - 527.407 288.1 4 527.6439_35.9 1383838.362 0 0 0 0 0 0 393275.6038 1751611.369 0 0 0 680288.3342 0 810746.5889 331612.3222 457688.8743 0 955309.6255 0 1000461.773 2223962.211 0 343324.1925 853794.2049 899728.6073 1169040.842 671620.2091 0 0 0 0 0 1243080.865 0 2294735.521 0 0 0 0 0 0 0 0 574334.4608 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 690341.4805 0 0 0 0 0 0 1411616.635 0 0 0 517301.1499 0 0 0 0 0 0 0 0 0 0 0 0 940450.0018 520192.3464 0 0 0 0 0 0 0 0 0 575045.7254 338335.5469 0 0 0 0 0 1026320.246 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2307582.189 0 1976996.67 1035049.792 890512.543 0 0 0 0 974967.3514 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 535718.4522 0 0 0 0 419570.0293 0 0 813215.1788 0 0 1373849.014 0 0 0 0 0 0 1869208.63 0 689297.6898 0 0 0 0 1860222.389 527.6439_35.9 C16330 3-Oxo-OPC8-CoA M-2H Unique InChIKey=YYCCMACTOAJGGW-JLBLPDSONA-N 527.6439 35.9 4 527.7003_24 0 0 0 0 3224342.138 1185007.65 1559690.454 812235.7198 442095.3981 2310814.668 1115200.477 1881098.456 0 2708972.091 1716619.752 954742.5347 0 3681482.361 1359233.288 815222.8604 977064.8267 1444393.247 1295793.591 1848240.056 1510061.978 1680960.77 1060093.354 1311376.901 1056359.831 2135254.102 3373397.565 3513097.79 2267781.554 1661740.954 2187688.142 843687.9667 1746225.608 992721.7051 1082906.883 2811699.362 2270700.549 1292891.889 788543.6194 1619156.871 394830.1965 1332318.393 0 0 0 0 0 0 1838942.167 828426.5554 1392861.551 2070358.816 2216152.813 1491644.405 4035396.554 896556.8754 1199229.316 1319576.589 1346964.657 2421271.586 3003734.272 1599899.902 1745932.176 605801.704 1397224.61 1405801.424 1439635.944 1617566.741 599081.8442 2188522.65 1907911.038 844234.5309 1346182.621 1096064.692 1319356.641 1221602.119 2192475.98 1829199.936 1441031.237 1671755.967 2343446.385 464363.5109 2073215.081 1809574.57 3618436.476 2653216.72 2247255.553 3114667.708 1367495.398 856844.4825 0 0 1263614.798 0 0 0 1544862.023 1578264.902 1412914.587 615023.0055 1155229.884 2461903.623 2162211.294 1499361.837 1838922.439 724769.6587 4793491.882 1971626.275 1071380.306 3660090.524 1162650.294 2160889.43 2204521.16 1420723.273 1501034.236 1927400.299 1506530.54 1095973.427 883487.6284 1677894.646 289807.3255 0 1773214.021 1149125.9 1090635.76 0 2128823.127 554862.7047 1596227.278 2450208.025 1708109.765 1092547.712 1771362.517 2047988.919 1328453.811 1836154.297 1942093.996 1328780.039 0 0 0 0 665088.6266 0 2089210.064 2484214.869 1049506.553 1953194.728 1110741.658 1544019.872 1320734.005 1947974.333 1375473.954 1029381.572 1624075.659 915920.0946 3241539.091 2571266.891 1051785.249 1306755.773 954483.5446 1194971.199 1523032.239 1472515.155 2349060.406 3462169.03 0 1136135.434 941880.7866 1437505.161 2176369.917 1348092.235 892874.7667 3033742.164 1823594.653 1452627.189 1124368.992 1784396.136 2188150.949 1091961.901 1493905.999 1545695.352 2097193.863 0 0 0 0 527.7003_24 - - - - - 527.7003 24 4 527.8521_211.3 0 0 0 0 0 0 308445.6378 299268.3618 250576.1823 220143.7311 232149.2242 177669.455 242542.2007 203488.5315 302868.0514 205765.0711 223751.6663 219352.1601 194178.0387 235693.5142 163443.0796 88781.34256 222330.8582 171005.2622 0 0 180939.581 127634.2846 157345.5095 66355.94617 184760.6116 184386.213 172346.707 167695.4545 148959.5468 13825.85847 175945.366 188539.1262 209399.2889 177445.7949 97992.11602 110847.9295 67700.86958 67335.74716 0 0 0 0 0 0 0 0 0 0 0 295927.386 254249.8874 210248.7976 121975.6206 174261.1864 185974.7678 200370.0946 176472.2149 354705.2456 168287.9515 217617.2459 206743.4742 252994.4072 223613.4168 184481.4591 286063.1503 67223.55487 0 0 170759.3916 150812.8519 206634.0872 251970.4039 129658.8211 0 221881.5738 97980.35121 142104.5896 105142.0228 140547.413 106686.1435 267451.4847 143504.0372 189153.3418 56957.41021 143646.2403 0 0 0 0 0 0 0 0 0 0 0 0 101869.1703 0 203040.8607 0 0 0 0 0 0 0 0 0 201383.093 0 0 275254.7995 0 0 262163.6014 0 0 0 0 0 0 0 172174.6251 79473.35242 93986.03691 0 38351.29398 0 0 0 0 0 204468.425 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 87758.52686 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86227.21693 527.8521_211.3 - - - - - 527.8521 211.3 4 527.895_34.4 0 2328498.779 1558771.746 1967078.35 0 0 0 0 0 0 3538891.364 0 0 0 2532130.835 2552667.271 0 3645386.013 0 1964212.969 0 0 0 0 0 0 2092489.821 854225.9656 0 0 5324821.256 0 0 0 0 0 0 0 0 0 0 0 0 2912863.106 0 0 3239281.239 2145227.222 1721664.58 1509539.768 817638.5725 914893.9895 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2309532.218 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3703386.845 2009209.925 2368287.921 1510601.814 2111824.34 1984690.415 3074939.046 4241955.926 2353647.922 0 287912.8161 0 0 158755.3019 521792.8465 0 720533.3887 1021990.655 0 0 0 0 849634.7024 314518.648 2744900.504 2846285.465 1052592.148 0 1208414.879 514180.1275 0 755941.3275 257514.019 796888.9399 0 0 1611890.673 0 728689.753 0 166101.8184 0 852771.8088 0 1758742.322 0 2484170.544 2063835.941 4500409.582 3527764.974 1854759.208 2225409.073 2868923.326 2726061.256 0 0 400240.5211 0 0 1146535.422 406621.6472 1239261.431 821196.4332 390472.0367 0 368488.4914 1029772.883 0 0 1721021.258 3711467.543 871064.1603 0 0 1007769.48 729247.7622 545165.9297 0 0 0 1327930.179 397926.3297 414664.8837 0 0 0 0 636409.0567 0 0 1080503.828 0 405241.1094 5376459.258 3461952.055 2706585.049 0 527.895_34.4 - - - - - 527.895 34.4 4 528.2593_38.8 1763215.21 2120198.791 1825677.217 1144831.621 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 0 0 0 0 0 0 0 1196625.731 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198992.3055 118894.3983 265477.7035 206211.8435 142119.1158 303607.1311 121764.189 200147.1135 185108.9863 0 0 0 0 0 145904.41 228315.3288 212617.0382 200291.3608 154367.6475 135183.9687 238285.7095 277152.2563 98781.45086 109596.3679 215764.1012 215944.1158 108428.6139 0 190729.311 134819.2584 153331.6063 54887.26341 321213.9041 129104.3282 84987.35678 142442.428 123503.8754 158705.0195 193854.6701 68385.3761 131611.3394 156079.0625 150146.4551 145237.5476 78147.86759 270440.0115 118793.7073 0 247995.6435 138530.1967 202311.0985 98280.34651 154881.3061 0 102776.6675 229401.1613 171652.0238 0 0 0 0 0 0 133123.374 43772.14832 0 79127.46207 98923.80132 161730.3443 155635.4756 58348.97203 227150.6103 277232.899 135138.4309 67289.83982 220290.3584 153918.0776 208237.7309 134595.6309 260642.9569 191599.1484 187947.5847 45781.21328 89869.61522 0 154014.8299 133949.2055 99537.4473 236613.835 158559.0176 243710.0639 271961.7469 198508.922 258967.6787 186682.9312 134943.5164 203322.5711 129364.6602 203970.054 0 0 180628.5963 0 0 0 0 528.7863_97.3 - - - - - 528.7863 97.3 4 528.7974_50.6 213305.011 0 0 0 1116526.758 1756711.493 847425.9966 460712.1428 474921.8375 1051683.805 799684.2869 955655.5892 340770.2519 1092125.861 613155.8882 483236.7933 350800.2847 447364.6298 566039.869 875385.4043 443190.9525 1100019.632 236504.4661 1190282.911 1318252.501 1189588.295 409240.4347 362319.8405 1031486.715 829619.6135 487614.7693 673896.3586 531810.3494 771990.6737 721551.1898 451870.7568 539276.1243 811816.7387 465464.0473 803622.2985 733892.4803 848309.6399 835574.4038 877575.3209 1094581.779 978890.7451 0 0 0 0 0 0 284231.8199 396111.1102 1046100.957 470716.8392 810210.8874 468002.3565 305281.5993 921137.8266 567215.3757 866823.9407 1299184.63 427463.1884 1232671.632 402070.9129 692610.164 352219.5532 206291.4528 1223388.744 429013.4359 1151826.594 546341.4149 408233.0197 772926.6192 744921.2947 579084.264 681218.5783 1044620.023 401699.5522 1103136.088 1080874.738 987613.0684 945563.0994 1025528.481 537165.5955 276880.1193 592882.6497 521111.4335 811436.5465 823180.3331 628810.5219 1009753.825 1126563.365 0 0 0 0 0 0 669963.5037 696083.7999 969689.7814 922759.0061 362558.3599 682448.1975 444938.7133 964607.5563 1393818.769 602162.9858 600119.1395 278586.3563 1258984.674 527478.4309 283193.4767 415323.8583 842165.0262 917872.9982 365319.3453 1425810.641 467281.5791 434346.9678 459558.8879 937687.4508 157841.5533 503740.6301 1199105.056 581627.41 883845.7459 232343.8353 891424.5113 267040.4174 528530.2349 560079.8714 1156381.995 691005.5589 779781.8963 556059.4105 1114270.494 717015.7942 1092410.701 993245.3094 0 0 0 0 0 0 568597.1039 408115.2463 1117150.016 725099.2418 324627.1505 723642.5513 879786.1264 505240.6489 912045.5575 602845.6936 350086.0433 404929.7876 1829153.331 1089335.455 1375725.677 929480.9652 888504.2977 794706.7037 520868.9843 422962.1766 503585.9775 642345.1011 307959.357 657774.9881 139886.9075 739308.9869 1061205.339 909769.3616 981722.6749 280433.7027 409535.9403 491511.2471 785015.2237 325853.8372 912306.4154 895401.1384 1023605.333 934599.9515 880940.3526 0 0 0 233777.999 528.7974_50.6 - - - - - 528.7974 50.6 4 528.8149_167.1 47588.42748 32022.33549 0 72411.99207 64635.1298 61703.52133 0 115247.2685 79647.47352 0 132824.7261 77552.32279 183073.5057 232071.9533 70271.55208 51579.80458 108510.3173 53531.24901 86869.36819 63703.56461 74544.76772 52260.01439 58479.27457 181903.6493 0 90212.23796 0 59332.6287 0 587006.477 174936.0712 52072.58654 72252.43453 72186.24254 117780.3316 49647.52099 68485.76182 300601.3933 93950.69198 74267.6323 113242.8705 68989.16934 53991.80592 65178.60089 44630.69059 56161.16135 88346.14636 108958.3326 56509.88863 78413.97507 0 14852.47514 0 0 157134.7646 494308.4318 91847.58621 0 0 107050.4636 0 86446.00785 79944.16912 277124.5639 92056.93947 132632.2876 169248.1954 240881.3533 44336.94341 0 38181.16496 0 58743.35378 0 26889.29715 59771.18805 34057.50005 97121.04302 63974.54368 81886.46548 48416.36016 0 124150.0683 110361.8114 0 82719.25559 10965.90115 73338.42424 9488.540737 0 71549.56555 43665.29588 100364.5877 77768.08393 19073.44198 71947.5789 79995.68191 137429.845 21844.21339 117101.3041 53989.57259 236973.3904 77734.0569 150774.6344 176190.3106 58341.11222 14714.19011 0 42911.40082 116806.0489 215172.8107 119130.8022 95373.945 72826.92223 18474.0329 76825.24037 104404.6525 72656.24371 85207.30164 94184.61909 155453.9717 98144.63202 142327.4881 115234.5183 415334.4813 60016.71091 0 64127.23281 28155.58993 59352.30196 45530.9009 41420.04002 189851.7111 69781.82754 48670.91115 166080.786 68911.65521 62046.20906 45619.71475 125874.3836 115979.436 147803.4382 98099.54712 188924.9284 99572.43329 20925.93764 0 80347.2027 122107.1654 225753.414 169930.7003 93024.37375 206623.1146 118022.3606 54802.23269 0 75982.95791 101571.3656 84192.13169 90598.2255 0 142717.6669 35054.95188 120300.4887 79661.05289 53693.87941 50283.60419 115911.0666 118840.7603 54380.58257 241538.4563 54186.08123 119747.6954 116095.331 127002.8996 32438.17572 153990.4442 76733.84928 42778.01065 114946.3068 25414.82375 115287.7216 64608.08813 114280.6308 34457.33753 55085.54616 172993.7505 14112.30404 770377.9073 129449.3833 92485.13747 528.8149_167.1 - - - - - 528.8149 167.1 4 528.8493_27.1 2440782.717 3279485.75 5238791.709 4699618.783 2216323.87 1722248.377 2204725.474 857534.5595 1517583.232 1172458.535 1885351.36 1659986.664 812328.883 3925285.788 1232001.315 2634189.81 856038.5743 1597553.913 2542524.632 1011342.797 1905403.529 3045421.998 1955524.239 1954630.88 1841450.507 1599666.402 1753597.108 1026757.482 1552184.83 1004707.312 1079852.122 1311892.547 1673971.281 1639557.723 1333259.255 1147191.927 274633.9012 1567346.252 1931785.881 1880795.405 1613686.754 844938.7246 1239460.772 1399969.719 1940655.977 1977406.839 5424390.674 5015217.894 0 4047770.105 5288834.338 5569444.551 2385730.568 2492133.359 1772002.367 3004054.753 2148046.852 1808158.574 1333880.322 1341604.956 2405486.881 2572927.053 2054785.535 2129808.903 1512797.615 1679184.766 1390102.057 1580428.544 1258599.444 1522981.776 1611435.558 2166768.731 2226619.604 2645357.069 1150381.577 623502.6185 1172605.529 979482.2502 1259345.954 1503354.218 1215378.263 908097.145 1325571.728 571575.7637 1913792.889 2462084.743 611344.5492 926632.4811 1282787.842 960749.5572 1549987.58 1512845.264 1372848.866 1362540.68 5072593.932 4939839.251 3934463.536 3979697.052 5135706.992 5589634.688 2252902.573 2491052.901 836462.7387 1585812.831 635079.3729 1644010.247 1276573.618 1771282.174 805230.6879 1089923.173 1139608.007 1910176.027 1239849.887 1556356.559 1624341.381 1374778.683 1929168.375 2042055.87 1393100.782 1417595.369 2622161.842 2879917.014 1206635.802 2151904.972 1090996.527 1124680.05 1957983.44 1284473.703 989997.7711 548564.2162 1211453.604 1579536.72 1347703.755 1266116.293 1478716.004 1815448.597 1713724.316 1181934.96 1730889.733 1565554.9 1740515.106 1659430.907 5691712.078 5856156.548 3949938.821 3983877.908 4986057.184 4846302.068 2038793.451 2495896.106 973174.7408 1615015.415 2821325.62 2017521.399 1526308.435 1267130.365 1223586.35 1175637.874 1293797.531 1255890.945 2602567.003 1324041.326 802555.1959 1035768.784 1363107.132 1336339.72 1452196.261 2383913.74 2412541.779 3039242.677 1423732.959 1475786.114 2221840.05 1107875.709 1137110.973 379421.7386 1239475.101 1853861.324 799662.7332 1092174.042 1376072.452 1096908.295 1177115.392 1678289.793 1089771.957 1827176.599 2007973.718 5589119.702 5585402.281 4483731.225 1890377.868 528.8493_27.1 - - - - - 528.8493 27.1 4 528.8884_33.2 0 3468721.837 2923085.399 3706628.676 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 2901935.41 3098185.644 6215080.138 6034576.209 2885728.818 2732378.218 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 1798346.967 2315265.225 4145509.699 4651440.875 3484088.293 3472741.452 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 1902778.352 3169422.82 4589198.098 4673052.175 2913249.571 3205628.387 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 0 0 0 0 0 0 0 0 2301113.613 3239026.45 5315042.21 0 528.8884_33.2 - - - - - 528.8884 33.2 4 528.9258_36.7 0 2162248.379 1900613.504 1993841.683 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 1727377.858 2169021.901 2315568.396 2083247.229 1471229.685 1608046.832 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 0 0 1182907.842 1060924.555 1657989.315 1687750.041 1797393.477 2066793.179 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1069501.849 1063326.291 1546862.277 1881979.692 1810365.211 1764748.803 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1183061.917 1569783.595 2034389.684 0 528.9258_36.7 - - - - - 528.9258 36.7 4 529.1343_174.5 0 978023.8517 173456.4427 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108008.3157 0 163865.8439 181532.2885 188941.9549 0 0 0 0 0 0 0 0 0 0 0 587149.1948 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 265811.0898 180998.5369 184148.6665 93002.30807 115232.2591 116593.6061 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 478678.387 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173839.7066 82085.54778 89537.31641 101828.1725 99754.4016 108033.0215 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 0 0 0 0 0 0 0 176356.0144 0 341854.6433 0 529.1343_174.5 C16625 Isoniazid alpha-ketoglutaric acid 2M-H Unique InChIKey=CCBSJXHUMYNUKH-MDWZMJQESA-N 529.1343 174.5 4 529.266_279.2 3229976.497 2955558.414 1889918.625 2261595.845 1965302.381 2663262.485 7237505.582 3560434.34 6685496.419 4462286.604 7033645.055 6353712.025 11549066 3223468.211 6987219.185 4952685.04 7323940.497 6215287.15 14385597.25 4811158.688 7081618.913 3759906.724 19642565.39 3602690.752 9943825.708 3510134.031 3815203.091 5278967.924 5418697.345 5579137.201 7725117.503 3301177.731 9493985.78 8309440.474 8248461.734 5836055.668 6546962.201 5562143.036 9535290.432 5325102.901 19083790.75 16437703.91 16499873.04 13280352.78 4925328.093 20799955.93 5826537.368 3348132.433 2586488.91 932082.514 520522.7785 1120433.522 617912.7045 905173.9391 2500932.378 2576886.312 9783212.358 10719630.06 6272530.968 2549381.639 8189789.722 5346913.16 18408959.97 11639404.11 6024491.493 2873472.727 5178986.28 5668726.551 3959321.736 9821496.891 3377581.97 2812832.005 21542674.86 13409032.37 5508443.755 2832803.8 10463240.2 8075895.89 2787524.38 19532136.25 6095123.121 7576160.204 10890407.19 5831646.707 3403534.784 4961050.768 3531020.156 10811106.09 14308032.64 13956643.76 11164200.12 3102509.191 12522375.84 14059314.92 2380471.448 4037350.492 5548007.144 732226.2962 1178939.262 1008639.652 3079021.214 3871646.38 1941519.002 6800113.16 2174314.733 4723301.689 4099243.536 10618113.72 5274814.112 4870010.943 4817337.978 7164318.461 10064796.76 12468262.94 10923568.41 2817193.196 9982867.41 4894847.179 5752548.293 5963665.932 16459593.48 21562707.78 5051889.893 9230503.185 2913759.775 8439151.813 9692637.318 15867476.11 10236462.55 2942207.454 2777719.334 12440664.46 10757409.81 10369173.83 3041285.452 11921056.65 6675988.199 6153583.547 4173968.869 5368021.649 20093150.21 17767622.15 1902579.426 1668158.428 6614493.028 0 0 0 0 0 3038583.88 1141843.244 10918052.06 5083921.722 1465712.273 3074382.04 9479604.827 6017702.296 9555821.931 3944028.463 5302195.841 3225551.303 11856651.33 9798374.329 8707550.869 10647859.29 2884659.174 12436453.34 11486332.58 2651511.959 5807651.937 16123411.07 12493891.75 15316806.34 17284703.29 10893780.24 9839110.82 12205958.48 26702839.52 7997721.538 5168212.286 6249788.53 9884980.529 16748986.75 8356915.23 19839903.96 15557293.27 1006645.382 3351980.289 4155551.565 856488.6806 529.266_279.2 C09990 Thiobinupharidine M+Cl Unique NA 529.266 279.2 4 529.3015_177.3 0 0 0 0 0 0 158919.5118 158263.187 102967.2186 0 49261.97018 0 192411.7833 0 105353.543 0 57341.6549 0 20535.5055 103407.5377 86448.65434 102311.3826 103123.1141 293815.4999 53958.70741 41526.81929 0 0 15954.10158 111196.6086 0 323063.5709 167142.3857 0 61285.46762 168767.8035 116516.6018 0 40820.15843 0 0 0 0 0 0 21980.10406 0 0 0 0 0 0 0 0 0 0 51134.53742 0 0 0 0 0 0 165733.9956 0 40270.8387 139007.3152 114587.9962 51726.44353 0 0 0 99786.76846 0 0 0 0 68024.54514 0 0 0 125957.292 0 0 0 0 0 0 0 0 0 161015.7702 0 50686.30941 0 0 0 0 104996.9527 0 0 0 85611.78629 0 0 0 0 169817.8613 0 0 0 85415.82272 35145.20908 0 0 71485.85839 222330.8013 0 0 0 0 0 0 0 0 0 0 0 0 52651.50853 0 0 0 0 0 0 172432.9156 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122056.5152 316169.6741 209703.2774 0 0 0 0 0 0 0 0 106175.2871 0 0 0 71116.49888 0 0 0 0 0 0 0 0 0 0 0 0 0 529.3015_177.3 C11992;C17615;C17616;C17617;C17618 L-Oleandrosyl-oleandolide;Kukoamine A;Kukoamine B;Kukoamine C;Kukoamine D M-H;M-H;M-H;M-H;M-H Multiple NA;InChIKey=IOLDDENZPBFBHV-UHFFFAOYSA-N;InChIKey=IWRAOCFRRTWUDF-UHFFFAOYSA-N;InChIKey=MRBLTJLKQIHRTP-UHFFFAOYSA-N;InChIKey=VZOUDULKCUBJHR-UHFFFAOYSA-N 529.3015 177.3 3;3;3;3;3 529.3097_207.5 3208256.957 2922292.985 2972364.268 3102025.224 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 0 0 0 4811814.315 4404760.418 4029491.033 2611039.512 3940721.4 3850561.477 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 4766829.507 4577780.37 2827537.305 1696540.207 3321471.859 3159633.179 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4625415.905 4643064.817 2351545.467 1969549.054 3420755.533 3387838.12 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 4710155.878 4524099.792 3063320.611 3437220.938 529.3097_207.5 C07570;C09083;C19315;C19902 Mirtazapine;Brevicolline;Acridine orange;36-Bis(dimethylamino)acridine;Contignasterol 2M-H;2M-H;2M-H;M+Na-2H Multiple InChIKey=RONZAEMNMFQXRA-UHFFFAOYSA-N;NA;NA;NA 529.3097 207.5 4;4;4;4 529.3196_57.1 0 0 0 0 0 0 15505.00502 27181.64636 30587.88483 0 40905.24121 0 60384.69042 0 19811.51092 0 36180.27699 0 116858.0607 82417.40932 45370.79803 86269.92164 0 282576.6228 0 0 75665.34233 0 17897.38576 414528.6007 0 70725.45105 0 0 0 634554.1076 0 0 0 99382.80015 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116334.7402 0 0 77848.28794 0 0 0 0 121891.2392 107445.2312 45903.14312 130756.517 0 308374.1898 67060.96607 0 0 0 169441.4872 105567.6481 0 0 0 0 96663.24462 198180.78 0 131362.7412 0 0 50714.92224 0 0 0 133754.959 0 17097.82591 0 0 0 0 0 0 0 0 0 0 0 0 30533.42558 482987.1422 439437.5558 31600.05175 0 0 176582.0699 0 220953.1339 34148.01035 0 232310.5727 17740.80244 0 0 0 0 0 0 0 0 0 32198.51506 88179.47494 0 0 199096.4853 255515.9563 0 0 14903.00886 0 108452.4719 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154071.6636 470101.6082 188523.0912 0 16353.50985 0 0 0 237548.0052 0 0 0 0 0 0 0 0 0 0 0 0 348681.7565 190505.0482 0 0 0 0 0 0 0 0 0 0 0 0 529.3196_57.1 C19902 Contignasterol M+Na-2H Unique NA 529.3196 57.1 4 529.4225_298.9 3683488.424 2235936.144 1624778.463 1360378.01 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 4903129.104 4095635.267 2673181.987 1303503.697 2511869.117 2908580.83 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 4466505.266 4893880.474 1971469.67 1264243.9 2934837.506 2851840.504 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 4174606.13 3745124.498 3187490.808 1573925.834 2802654.31 2592657.818 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 0 0 0 4551383.948 5280191.905 4217885.664 2814244.843 529.4225_298.9 C20475 Sporulenol;(1R2R4aS4bR6aS10aS10bR12aS)-24b7710a12a-Hexamethyl-1-(3R)-3-(4-methylcyclohexa-14-dien-1-yl)butyloctadecahydrochrysen-2-ol M+Cl Unique NA 529.4225 298.9 4 529.611_31.7 2956072.74 0 0 0 1974340.495 0 1971621.405 2302193.17 0 2022319.933 699475.826 2216838.077 0 2487961.062 2389360.658 877474.7486 2293066.017 1214424.344 2176008.61 1940589.385 2394287.135 1605156.563 0 1737175.284 1491939.532 1507837.648 627106.352 155465.1599 970326.2335 2710251.193 1368957.765 2154980.947 1552084.872 978878.7417 1492185.1 826864.3136 931589.6702 679127.6263 1425861.903 856318.7267 3178522.206 0 1733089.091 1130545.633 0 0 0 0 0 0 0 0 1619420.463 2053372.303 1156743.311 1302510.737 1806865.677 2457713.855 1421291.11 1086664.11 1044516.495 1764311.969 2016223.528 1521646.158 2393521.257 2167451.612 3773641.567 713107.9365 1622560.716 990602.9873 1080417.736 3576934.235 674111.5444 765227.1131 1045039.609 1365507.695 953613.7241 825152.255 1665373.717 1468808.135 1318732.852 1531886.938 861192.1112 2882671.056 2318925.93 989213.3563 523077.1028 1264974.677 1168585.476 2597410.091 1557718.056 2566630.981 2014458.627 915858.5965 0 0 0 0 0 0 400358.1281 1648758.592 1398507.329 837866.4367 1528138.549 1241387.368 896516.0379 2117682.346 4519495.994 1409761.069 2490758.734 1030875.744 2916743.326 1554676.667 849402.8283 1681600.514 4379731.321 1381266.116 1454515.829 1008869.469 1797501.125 0 1226298.727 1382979.41 958014.247 572533.7754 1239865.286 1772016.477 732527.8752 0 3275424.212 1035698.749 1962595.812 2872696.01 1738766.782 1728547.501 1598328.163 1428988.086 2507086.263 2554549.482 1601058.894 1658385.409 0 0 0 0 0 0 1405176.502 803405.1401 1571274.263 1549847.551 1203664.849 1401170.674 609990.6995 1619952.173 4556786.524 889670.7279 1229685.286 996932.3804 4744517.239 2142572.94 1726414.667 0 1836303.934 1805031.374 1604873.798 1938689.145 960334.5687 2406448.086 2327111.563 547704.3976 1465675.93 1736749.235 1299269.403 1753597.038 2192453.411 1810631.695 4292918.787 2086200.265 1021923.758 1888851.213 2018063.427 944641.2912 1549470.437 1237880.003 481992.9955 0 0 0 0 529.611_31.7 - - - - - 529.611 31.7 4 529.8048_154.3 0 0 0 0 0 0 0 114353.6063 0 250233.6396 0 91850.66005 51304.20525 0 0 150902.8806 0 164013.7848 181347.9238 0 0 124962.5622 110826.548 180836.0665 126865.7579 64099.11521 116608.8229 141721.4167 144023.062 54034.74506 84856.92621 68881.65093 0 0 140058.1025 0 109212.707 100322.6276 79803.42961 125821.1124 147189.727 104912.2178 213082.6951 125429.513 0 0 109234.2723 44534.7499 48894.09952 136034.7463 143383.7231 92151.34822 60081.80699 88862.06009 212614.8161 157334.229 28360.63043 165373.0863 30456.37158 79559.8718 157441.4039 96087.01757 113866.5732 0 106128.509 118781.81 128799.6082 0 150228.6632 122791.1505 116179.2556 81276.89131 130957.9143 91814.08975 53446.95927 186110.9651 104591.0398 159461.6228 67848.74734 208100.5134 58118.5999 94823.50149 65831.86026 93097.96722 113503.4003 241720.8513 210162.1955 169623.4315 106840.4168 159201.3674 54223.2831 187718.0332 140829.8509 114373.0162 158420.416 74890.08221 73551.78434 75428.64529 75600.64444 64675.09272 54000.8689 91087.05825 69498.82143 114030.0137 77251.76414 90579.35427 100446.0475 160613.2965 139076.9839 95181.86395 199851.2781 56731.58073 177252.5012 120110.2016 172092.8874 116972.0285 90848.17055 216813.7475 86560.27147 177981.6045 110752.2941 144517.1331 87001.26718 33807.37569 196461.0559 161410.0095 191802.1146 0 127901.5467 37420.25925 76568.45516 87257.64327 147780.4293 118663.8943 96558.21772 28530.93224 339597.3402 155318.6435 160047.8989 120886.181 166974.7408 168807.2349 149937.9909 0 41999.87177 0 0 0 38727.16206 138785.8671 255246.9774 121829.1322 70616.64397 111668.2887 87181.50857 61279.28759 126458.6426 0 293668.7885 102984.2424 102693.6679 118135.4026 199176.5324 184268.6753 28001.76291 70971.27597 124281.8427 100695.1488 0 0 0 20365.01939 0 0 310012.1528 0 0 0 56471.49641 65736.30566 232789.9735 0 0 0 0 0 0 169530.4163 181158.6028 0 0 529.8048_154.3 - - - - - 529.8048 154.3 4 530.2679_274.5 0 0 0 0 862086.1464 1438274.522 1095766.326 1075304.812 2557335.436 1038388.303 755643.1906 1076933.963 2019015.671 824343.5208 770945.0868 1074893.197 1083217.829 1218503.671 1681342.994 1826033.477 1145548.7 2591758.211 3916120.928 2154674.66 2432648.689 1057528.416 1404875.015 1902396.777 1725640.689 1752929.44 911178.0069 1861695.906 1408883.456 1501161.267 2038091.349 3478668.078 2611420.537 1451147.119 2340446.854 3989698.131 3103303.745 3155676.988 1437734.037 1456482.73 3503589.078 3105533.97 1048294.48 707579.4067 0 0 0 0 0 0 649715.6106 910791.8436 1489862.163 2442302.66 1393452.598 3699069.635 1748789.203 2827561.371 2144470.909 1554066.84 1024321.869 2282176.407 807619.5907 1286888 2202279.872 2937812.209 2859030.739 1634936.209 2213847.008 2031459.519 4079139.637 1042918.87 1933217.443 1147436.431 1426833.844 2753914.391 1714149.481 2202944.668 1733025.837 1265150.9 3347520.639 2870432.855 1824771.614 1424457.552 2859246.837 2391991.119 3048291.717 1936928.828 3444997.335 3601149.35 0 0 0 0 0 177866.8578 444056.045 425260.1495 236470.8318 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256990.0893 0 0 0 477280.0831 0 0 470850.4228 1662771.899 0 391304.2086 575103.6225 0 0 3096095.679 1221299.589 314160.2016 341806.48 0 0 0 0 0 0 599361.5046 0 0 3014989.987 1670959.918 3089720.781 363201.794 1610582.883 1060094.56 0 391677.3513 0 2148851.473 0 0 0 0 0 1277058.657 0 3627041.09 0 0 0 848419.7239 0 385716.9807 464883.7007 0 413196.4891 0 306277.2171 0 440198.9084 1285748.874 0 0 0 0 765389.1127 0 0 0 530.6715_53.2 - - - - - 530.6715 53.2 4 530.7185_25.8 19935719.77 3825781.313 8918934.179 8027056.905 36359994.4 38031956.56 40319996.16 38687125.43 37495512.84 33120326.88 37552685.16 33477522.75 27139439.88 46196684.75 36076964.15 25366415.57 25412255.47 30616285.19 39342358.67 35478458.35 35091003.33 47971121.93 20809148.18 41666404.32 40576535.51 34770473.48 33156880.18 32095944.95 41809887.25 41232811.13 42177645.37 44103702.01 37902114.67 41084316.62 47932541.95 34704102.47 37492319.14 40808838.6 38966689.45 40253736.6 49041112.37 40231584.15 42728113.49 40356212.25 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1242326.952 0 0 0 0 0 0 1442908.149 0 0 23306.75802 2820865.294 0 0 0 109980.084 0 1470717.169 1102324.226 0 0 0 0 0 1794157.889 0 514050.0765 1296584.777 0 0 1346074.9 712971.7229 0 0 0 1751301.351 1623575.796 0 0 1670880.72 0 2645841.822 0 78959.15746 237840.363 0 0 49626.80441 0 0 0 0 0 0 0 1752995.61 0 191175.8382 1144867.281 0 752230.31 305325.3152 0 322255.385 1549298.348 415038.4526 1614620.318 216132.8635 0 1663811.908 0 957505.2667 1129804.613 0 0 0 0 440600.3814 2010616.786 157384.9391 821252.4634 1321057.982 986716.78 1019197.055 0 967900.4764 0 2100285.551 1279025.177 354481.5243 825116.9979 2249695.576 270746.9001 176020.9129 0 0 0 126856.334 532.9251_26.2 - - - - - 532.9251 26.2 4 533.0011_219.1 0 0 0 0 57547.37 157829.1729 534346.7223 225573.2234 409239.5901 229799.6966 250762.6571 159563.6611 0 111936.3778 140464.3225 93029.24253 127656.1021 168826.856 192590.4915 194503.2044 157543.6139 232751.8043 335774.0419 258550.2974 115313.8288 0 367540.9847 0 145481.5745 199486.8416 192046.9975 177506.1194 101980.5858 165246.3853 164442.9594 151059.627 231070.7337 178996.8174 218899.5295 335895.8538 358589.8078 253294.7468 265671.9662 237147.3497 144568.3181 168507.6823 0 0 0 0 0 0 122124.5381 108327.164 288774.3879 262788.3912 218099.0248 192739.9897 185949.3122 260900.7558 276516.9936 192954.1101 0 106530.2398 176895.0755 178753.177 232999.2775 154633.2981 142088.1596 178190.557 231418.7942 241786.4437 0 0 245775.202 268666.0506 226336.8613 273435.3466 268252.5766 231742.4009 274395.6188 260500.783 219001.4951 217160.2701 202826.6456 135225.3351 469905.1097 349483.762 279164.9148 270438.9258 270271.8486 281541.9683 0 0 0 0 0 292661.377 0 0 223246.2228 244729.2898 271811.0161 247550.1591 170021.6349 198656.8453 208305.6126 317650.6353 260793.2492 249909.6528 240001.7523 183268.6712 200358.6404 171245.612 126949.9403 188651.2765 212403.7325 186456.5363 251279.639 209031.7118 99039.51374 125131.4037 247563.313 328292.1986 398486.7257 193389.0084 237037.1758 161903.0034 38669.03061 57759.22568 153705.1192 190231.3974 151077.7778 99524.56646 539960.9825 285686.8123 343336.0674 202285.0396 277142.9786 221174.801 82774.13415 0 0 0 39568.26901 469493.0786 0 0 158269.8645 167158.2319 254672.9555 246845.3468 192286.9255 204903.4432 176044.6091 168309.401 214659.2388 178558.7578 191890.5981 185468.8998 246643.7713 160202.0317 202621.8596 260055.5026 232315.9949 187171.6293 240516.902 98508.29539 81918.26842 192709.6937 128215.7933 227936.9181 225865.8657 185961.6082 174622.493 167588.1078 178903.0566 478718.4949 439629.0683 275632.5349 266872.6754 196169.7402 254566.0551 261424.4528 206261.4474 39259.76276 49326.45079 0 0 0 0 533.0011_219.1 - - - - - 533.0011 219.1 4 533.233_92.1 579315.3973 480289.3119 376913.6849 362811.7626 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197567.4508 223721.3503 338227.7901 368958.6904 323241.4698 333167.2751 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343413.6976 162177.6027 331340.7293 381965.8257 338195.0975 314738.1319 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294228.9891 164058.2699 363259.4023 363475.8057 387638.3896 320453.6097 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193569.5953 382984.1813 533.233_92.1 C01550 Agaritine 2M-H Unique NA 533.233 92.1 4 533.2908_269.1 1156113.7 337822.952 0 0 117189.6609 193997.2192 317478.4405 383959.931 534344.9947 502618.6475 504925.0629 1283859.826 517274.4094 1151111.111 400849.921 487547.6187 591743.9226 329876.2518 655849.6165 688794.4713 615288.3877 1076700.775 489747.4114 458966.1283 1623650.256 1465408.535 602019.2299 473457.1098 1090719.863 352593.4989 233268.5186 1038058.498 619891.7804 660180.3309 1037044.818 406688.9116 525857.2741 364747.4557 578594.6515 1156738.131 665439.019 927613.8037 618826.0645 262916.7452 1176159.771 1015003.528 528607.5251 194642.3114 0 0 0 0 0 42027.06318 360198.4838 209735.7552 254448.9913 894774.6582 701072.0107 418030.4255 457371.7708 1568523.782 1247209.321 303548.2595 135512.9539 260127.8005 1477161.427 620907.2493 369576.1781 713590.0099 313963.2392 840046.6397 763198.6202 1040691.604 818891.9815 632605.1585 609543.6131 195757.5689 774422.7482 539353.9699 387477.5571 562667.7245 831498.6095 756816.2515 1615342.226 609152.4427 835411.4075 898233.9174 713111.852 796682.8046 1161124.484 319001.9514 665559.7583 974221.6356 1036456.569 640982.7697 528258.682 0 0 0 143980.1366 10067.51687 568513.1346 775730.9464 61125.15613 208712.4896 418879.4363 816848.8418 405506.5903 343628.8454 339141.5241 266715.406 288614.214 294885.44 424316.6624 493293.4517 953951.421 685965.9754 907221.6695 434686.2845 1021876.824 1574828.036 1037044.908 855759.9086 653043.3267 848015.403 1361799.527 435288.4747 447737.1725 165199.2269 794688.604 407692.2986 539364.3484 382062.3841 1114990.673 1218542.142 151729.536 827537.8462 918888.3958 1179872.157 1687996.003 1300023.263 1176760.24 943788.8823 542243.4253 166991.773 199487.498 141916.1883 127281.8083 97396.5327 127036.547 87084.88138 164086.2189 331352.9758 353063.7349 640927.0084 348365.2027 133464.7641 183033.2403 702625.4312 904625.1305 1100296.3 765813.6181 341168.1709 981579.3937 929705.0666 1199993.199 870626.5872 608673.1821 723988.6711 598797.4628 532775.7178 416459.2071 1193889.162 971986.7137 1391248.677 1034042.545 770275.5919 1097425.359 1018228.934 1005595.806 967881.951 1113237.586 514975.0948 814071.1336 1592294.627 1952372.887 565533.5163 403957.215 355936.6535 288635.001 533.2908_269.1 C10137;C11077 Codonopsine;Diethofencarb 2M-H;2M-H Multiple NA;NA 533.2908 269.1 4;4 533.2987_222.6 2346053.023 1922357.881 1510683.887 1526054.738 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 2581993.343 2740300.267 1978079.105 1802754.416 1602142.204 1554978.216 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 3112149.498 2278083.454 1614876.882 1675350.171 1992958.906 1737295.654 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1595789.925 2902145.292 1589692.355 1634838.455 1910809.841 1906455.419 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 832467.4825 1428726.542 2332937.45 2164131.846 533.2987_222.6 - - - - - 533.2987 222.6 4 533.4506_251.3 30511168.52 11507930.27 9275307.481 10510329.35 1276928.619 1581404.217 1460885.286 1423166.291 2132631.25 2023590.489 2157281.954 2233455.109 3299130.105 1645425.136 1835902.809 1767212.046 1872194.178 2103813.515 1853079.661 2279325.526 1862207.799 1610163.043 2521532.163 3281157.427 3577142.6 3496769.563 2274956.143 2265089.555 1655946.3 3886591.349 2051843.218 2484529.062 2504473.788 2375795.551 3665556.465 4604453.661 2804788.705 2559395.476 2022281.558 2177063.528 2521738.018 2936343.219 2482186.475 2353693.07 4570206.171 4552802.659 11163222.28 11452592.06 10402417.94 6938937.68 18095966.48 22188413.49 0 0 949237.0715 866707.1796 1770060.187 728262.9575 2027806.931 885676.4093 848825.2505 1437437.59 3514891.719 3194564.462 2572370.204 1729780.527 6518562.625 9273946.266 1596155.215 1744119.831 2943497.846 1304228.043 4560415.788 4361314.653 2964129.035 2434494.035 1447433.93 7341940.145 1694259.963 4663861.629 2088158.167 2930561.795 2874259.589 2142927.217 1443135.001 1974446.638 1930996.449 3906643.578 2051718.736 2053871.32 2149774.311 3536081.42 4697943.346 4201777.975 16616665.27 16538224.4 7465767.276 10082509.13 20175593.44 18169536.86 0 0 0 196247.9728 132863.9993 938775.3986 2760984.775 2417058.125 1903431.509 2742517.594 1163012.672 983359.744 1355221.799 1188874.156 1797701.167 3499795.859 1922089.367 1559124.743 2525054.921 2532956.869 4500014.449 4255216.881 2628086.071 3732513.921 2960902.696 2311779.712 2796911.894 4292198.295 5063200.963 2368619.382 2250207.169 4699167.186 3588897.07 2838827.382 3422635.479 3676838.742 5427596.903 4040800.087 3228882.984 4309155.538 4775001.495 4486693.687 15919224.41 14555474.74 10044372.51 8258389.863 11326850.71 10849150.87 0 0 0 0 2533495.517 440167.5778 198025.6043 419982.4807 2944102.066 6497500.425 4113677.77 2217165.125 938976.7263 686256.1055 3693117.724 14958767.42 2361490.596 6011898.631 1311885.111 4071698.581 4139729.127 841026.529 1577526.597 1171208.526 1634685.02 1921481.938 2874724.791 975248.9699 1002137.433 6816349.588 3451412.937 1570071.374 1665303.89 3426856.677 1725253.595 4852249.406 3953832.074 3911472.764 4186285.144 13791410.03 11216479.95 8756168.585 21063587.96 533.4506_251.3 - - - - - 533.4506 251.3 4 533.6046_29.1 3659934.856 296033.1824 377527.2825 410014.9772 1686821.262 1773854.48 6903342.848 5006593.898 1694140.374 6016401.283 2047389.322 4910167.637 3140243.338 6604662.624 5146480.471 3764513.075 3171927.367 3095402.018 4220309.299 5231081.767 4550112.152 5916406.494 1405382.849 4662142.288 1989583.727 3003643.454 3853618.374 1453709.569 7926181.124 1670970.138 6158910.376 3950840.329 4361449.056 6986346.206 5679643.858 1989301.177 3642443.234 2164833.03 3265308.92 3440848.033 6821006.792 5101891.951 4758987.89 3801749.886 1611960.894 3295512.586 465430.9254 438705.2573 299909.7395 0 0 0 657728.4873 1223958.066 2870183.497 4171361.493 5201898.801 3168522.854 4486039.617 3426989.546 2635732.019 4314832.695 5852386.08 8156232.958 8176623.997 4651889.765 3515783.528 1718724.363 4998117.414 3224097.361 5091682.44 5957171.904 3447533.838 1782315.169 4204015.448 3610651.371 4792950.014 3339287.196 4467494.684 3882373.586 4399854.637 6392689.332 3825539.375 7002027.063 2626410.546 2666804.945 4332834.001 5249026.218 2687669.551 2702067.902 5000185.484 2318649.679 2295423.632 2379538.857 967804.3126 0 0 0 0 0 2385192.639 1412543.137 5813239.55 2913575.881 3394402.956 5644851.793 5192903.067 6848509.657 6255213.472 0 3526080.713 2746353.605 5070237.324 3853513.597 1454767.999 3219303.317 4604262.427 4094064.448 5034321.085 3066607.919 2283019.379 2390211.401 3241021.167 5017762.677 2491416.202 1633691.153 4421041.982 4337710.964 2465524.731 1190484.777 7307585.571 3925141.611 6069474.609 3604095.309 5687393.096 4774777.746 5080242.248 5071878.353 5733334.812 5027247.759 892469.219 2007431.804 0 0 0 0 469771.4619 1753018.422 2597583.773 1675350.124 5325104.374 3898750.975 2623881.358 2668596.927 2031594.327 4706524.048 5251122.326 1171320.093 4441342.295 3859681.414 5502679.779 4535993.475 3467913.081 3094772.984 1515111.403 4027604.697 4923605.123 2304633.056 2438371.35 3220178.405 4331748.739 1907130.167 1987545.013 5810116.87 2470204.161 5350054.625 4110071.359 6203135.017 6837254.347 5047118.269 2970348.613 3417294.442 6072373.028 4023939.902 5562327.973 4927230.13 5022279.97 465538.5165 332295.8179 0 5383063.915 533.6046_29.1 - - - - - 533.6046 29.1 4 533.8413_32.6 0 6857548.867 3331158.76 2877747.778 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5413006.861 3184559.145 4180841.718 4979954.603 3729243.026 3453241.543 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8947235.196 4198453.912 4754458.946 5377523.002 3722122.006 3462550.573 0 0 0 0 0 0 0 0 0 0 769186.2432 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8873310.968 4036989.487 4710087.019 4127938.916 2939187.687 2770629.749 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 8059465.948 3740110.408 4318542.622 0 533.8413_32.6 - - - - - 533.8413 32.6 4 534.2327_196.8 880456.423 447811.7839 264667.1249 308220.5596 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 67187.65778 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1046161.679 740016.3944 357818.6129 223089.4529 383001.3559 464367.3114 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1143901.247 700038.0997 515902.7282 213884.97 371570.5088 319691.862 0 0 0 0 0 0 0 228513.7613 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1094236.091 754025.1959 463695.6053 362266.7204 436580.2886 331379.032 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 808853.8638 519985.2781 524522.432 827481.2538 534.2327_196.8 C11318 DAMGO;(D-Ala(2)-mephe(4)-gly-ol(5))enkephalin;Tyr-D-Ala-Gly-MePhe-Gly-ol M+Na-2H Unique NA 534.2327 196.8 4 534.247_41.4 1033891.256 612434.4209 244328.0586 875554.8783 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244427.2446 344267.4033 762758.3872 890177.0848 498422.5237 436597.5736 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 460911.3393 364005.7024 471875.7801 599908.9949 315658.194 388539.9265 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290117.7276 321071.3868 746023.9478 552431.637 571258.0651 410979.4852 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380277.3745 253482.8145 823298.9479 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0 407927.5357 0 0 1259117.193 0 1050487.452 839972.2548 578604.6052 0 1555279.892 0 0 0 1624731.125 55536.06929 0 532463.0505 1064181.598 956938.0863 1447919.463 0 787539.5142 1330259.301 1199738.19 1491742.924 0 2620709.653 0 1121462.836 510444.9547 906063.2636 0 0 0 984660.247 0 0 2482121.449 1962759.229 0 0 0 0 370209.2355 0 0 1043618.696 362899.4437 902505.1491 0 777060.5444 0 640601.801 0 677578.1023 533278.911 0 317633.2946 0 0 898973.4184 0 1329047.657 1027797.203 0 0 687490.7987 0 1000584.462 1263886.243 354550.9662 1298293.936 1020591.294 746171.633 721215.4259 1137362.823 467835.8753 658411.4404 1776917.162 2418989.735 0 0 534.8907_41.7 - - - - - 534.8907 41.7 4 534.9221_27.3 2216960.882 474825.9873 1112795.826 1994780.055 3100270.587 2283027.872 4034540.732 1636358.189 2245936.54 1860749.445 1182154.735 2560174.084 1897910.825 1026625.304 1151537.437 916738.5516 2537493.315 3344403.657 1753533.76 2801174.855 1986456.958 3199204.233 2364509.53 2793503.61 3040817.728 2323880.281 4636260.412 1133782.773 2690920.584 3055757.44 1874205.362 2018149.357 1132789.08 2671298.516 1632648.937 2671411.162 2289054.4 4182210.781 3979004.665 3096848.866 3211778.866 2567536.264 2166645.314 3322387.401 2783558.632 3479200.185 1962160.343 999536.8117 755010.3117 840323.7059 681181.6915 978780.2699 2238488.651 3449873.55 3927304.298 4913727.504 2213693.475 2888745.056 1871929.281 4562883.474 3184209.14 3777978.715 4091497.866 2962203.959 1911364.043 2562978.532 1447563.003 2428260.682 1481668.949 3233299.983 2194229.649 1675919.183 2723190.146 3171965.386 1982642.844 1737411.234 1810905.972 1594683.871 2519451.419 2239603.858 1961079.996 1537351.135 2009974.655 2731480.905 1562264.672 4351128.356 2779190.498 1609537.739 2131480.863 3474084.518 1998333.931 1555487.281 2229785.255 2363684.346 846626.5642 975366.2368 106784.3652 1978040.023 0 0 3825656.472 2865580.79 2465522.656 3031011.49 4043487.887 2335634.235 2352851.292 1627527.33 1384536.104 3523066.394 1617024.41 3219970.963 2054745.883 1621482.251 2533584.399 880797.8448 2549250.903 1916066.064 2853542.1 2701911.984 4904231.235 4481755.229 3573815.813 3430886.208 0 1068455.882 2867894.028 1775577.266 2146990.129 0 1880274.668 2186118.062 2535941.438 2374940.657 3590538.467 2616126.735 1745783.315 2391977.035 2033510.637 2996937.639 3882962.346 3048138.207 1235312.302 1614947.15 1060698.734 1899449.468 311205.7379 203530.9446 2844615.786 4298168.245 887407.2318 2485321.162 2545601.77 2649795.82 2716283.645 1745224.694 2140820.926 2971397.066 1830738.139 2881916.535 2505557.54 1348023.565 1294222.634 4163274.803 2374082.868 1404037.04 3050955.723 2946773.388 4617806.354 1021689.626 2877225.221 3858387.623 2178454.218 2497672.491 3142758.01 2436901.005 2332604.925 3684293.781 1254275.901 1582368.161 4692539.358 2576734.979 1903353.826 3457718.221 3133158.475 2737476.84 3837824.371 541728.3568 374450.5129 0 2128083.393 534.9221_27.3 - - - - - 534.9221 27.3 4 534.9727_26.6 0 0 0 0 0 1182662.51 0 0 0 0 0 0 0 493216.8622 974359.924 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2888468.294 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1959700.285 996762.7212 0 0 0 0 0 0 2001984.334 0 0 0 0 1224939.036 0 0 0 0 0 0 0 0 1137482.856 0 0 0 0 0 0 0 0 1415150.736 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1203078.724 0 0 0 815339.0288 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 667063.1343 0 0 0 0 0 0 0 0 0 0 0 830350.4061 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 534.9727_26.6 C14584 Chlorobenside;4-Chlorobenzyl 4-chlorophenyl sulfide 2M-H Unique NA 534.9727 26.6 4 534.9731_145.5 58239.97833 7629.853695 10947.23028 0 26888.86784 0 29318.38958 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21896.5262 12491.29585 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8639.886052 0 25349.39056 0 0 15869.68528 0 0 0 0 0 0 0 0 0 0 0 4890.132955 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11456.24098 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7523.440998 0 0 0 0 17249.22083 0 7200.797381 0 0 6404.146473 5195.892597 0 0 0 0 0 0 0 0 2934.731772 17500.16586 0 18241.05121 0 0 0 32174.47558 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31381.18017 0 6841.012652 0 0 0 0 0 0 35369.56455 0 0 0 0 0 6598.147567 0 0 5708.721659 0 0 0 0 0 0 0 0 0 0 0 7674.309741 0 10046.83176 0 0 534.9731_145.5 C14584 Chlorobenside;4-Chlorobenzyl 4-chlorophenyl sulfide 2M-H Unique NA 534.9731 145.5 4 534.981_143.4 2660616.445 3175730.681 1845817.079 1791541.143 1839304.621 1825992.645 8907299.021 5073069.857 6443312.939 5106275.594 5666909.824 4198739.724 4188901.973 4170926.417 4516093.054 3975682.874 4210539.7 4405818.302 4800518.216 5134339.32 4854465.709 5107209.259 7458535.289 5772612.991 1589408.722 1620766.635 7091396.419 736367.312 4270620.071 4160298.399 4165037.895 4173979.939 4020064.386 4239446.677 3650450.328 3909595.362 5351656.845 4620348.539 4487266.739 5715909.578 6070008.242 5394919.119 5251114.668 4722510.791 2893951.518 2826705.756 1765677.672 1802096.671 2975824.348 2660069.344 1575634.263 1622331.831 2554946.17 2555420.726 5478883.034 6168786.857 5425945.438 5033636.337 4885607.943 6860243.101 7076743.966 5487216.467 5355117.956 3441793.738 4428169.859 4828279.611 4621207.812 4608536.675 4641833.229 5149802.506 5251803.616 5506670.256 2195842.321 2133966.069 5619482.55 5976120.402 5223569.448 5992499.145 6041646.854 5116270.587 6699409.349 5917643.677 4816573.44 5053662.819 4652720.408 5737971.2 4749235.967 4310995.532 3658847.614 2989423.507 3025508.625 2791885.747 1118345.161 1108984.708 1469777.113 1506725.78 2466398.559 7671186.762 4140104.057 4158599.364 3659196.398 3634060.6 4715357.117 4731944.188 3777730.039 3777664.428 3348517.382 4283520.032 2987935.571 3843782.04 3267764.444 5571124.853 2731306.636 3203096.483 3332410.304 4452875.018 4095336.162 2909103.299 3024645.784 2508948.578 3251321.025 3260621.858 3080715.293 3531943.442 3968700.637 3891920.944 4762189.332 4042240.544 2125796.002 3744718.196 2197163.159 3491255.84 3419027.456 3600409.226 8754329.357 5203269.925 7303288.324 7266578.802 5831182.81 4893890.692 914488.1175 901359.7651 3800004.521 4022129.143 7634022.109 2994808.687 1978536.899 2012152.612 2479708.029 2402376.758 5558601.323 5090197.744 4570750.198 4334517.627 4395783.954 3843901.874 4054826.866 3494978.712 3833007.725 3622166.603 7159165.469 5191920.182 5757587.073 5484423.017 5937861.428 4537501.624 4745381.781 2248026.266 2337957.467 3884339.895 3687081.307 3933764.005 5126784.29 4707436.447 3163288.517 4362393.54 2968376.254 8569006.364 8912237.006 5778428.946 4336607.405 4956765.596 4949941.233 5324205.685 4468092.848 837538.2504 825928.3227 2053773.457 1987455.152 3108113.095 5419431.432 534.981_143.4 - - - - - 534.981 143.4 4 535.4686_251.1 5118925.274 3358747.888 4289114.55 4066296.794 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 0 0 0 0 0 0 0 0 0 0 0 6028440.208 6301255.512 4255411.362 1692568.083 3774857.437 4096144.213 0 1285232.109 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 7962226.501 8293659.701 3178054.948 3015458.074 6005365.432 6342782.96 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 8375279.499 7966544.573 4725060.511 3977402.649 7700267.206 8116698.496 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 6731035.479 6585101.258 3544332.116 7006171.917 535.4686_251.1 C12100;C16536 omega-Cyclohexylundecanoic acid;Cyclohexaneundecanoic acid;9E-Heptadecenoic acid;(E)-Heptadec-9-enoic acid 2M-H;2M-H Multiple InChIKey=WFTPSUGFEZHCGU-UHFFFAOYSA-N;InChIKey=QSBYPNXLFMSGKH-CMDGGOBGSA-N 535.4686 251.1 2;2 535.7324_24.8 1318182.173 0 0 0 1568975.92 1450240.244 1955507.111 973572.2999 1746434.157 1658212.618 1511820.621 1083235.857 640066.5113 1413925.718 1019414.743 2019640.556 1126041.069 1075571.044 2071971.046 1945838.364 1883088.807 2601317.102 2262846.995 2357453.02 4576510.133 990867.6015 1518236.439 1802867.499 2444196.015 1858625.718 3360441.991 2445802.856 1985670.658 1831572.621 2787372.199 1451361.932 1059018.148 3397562.576 2326962.96 2638890.188 2421145.837 3025686.548 1216260.605 1828369.824 2088996.562 1160711.817 0 0 0 0 0 2193142.746 1691207.647 1782155.982 2203886.334 1453869.216 1669754.81 1328342.819 5715613.235 1234456.305 2199356.731 2459899.855 1818000.048 2669879.848 2333868.022 2152828.232 2369480.564 1326386.805 1727148.293 2121383.118 1657253.599 2254516.265 1401106.208 2009841.776 2447906.762 1831455.523 1819382.483 1626537.127 2156961.589 1852064.627 2698712.473 1814463.073 2121647.372 1821526.828 2173378.315 1044818.479 2256986.299 2258562.968 2017801.58 2195571.868 1757483.274 1057702.791 1400388.028 1344467.122 0 0 0 0 0 0 2067091.993 662698.7117 2152923.878 1342552.148 1745194.724 1801877.748 2277471.565 4724182.514 2190701.453 999822.1915 1934135.795 2038386.752 2511364.213 2270459.554 1129229.828 2272319.949 2507254.001 2067057.065 2579668.883 2005814.589 1535808.781 2862715.457 2132935.674 2545379.648 0 3592664.057 1479983.289 2574730.848 1640173.152 1186990.589 2778593.819 1294732.696 1407520.232 2419224.49 2307766.21 2075077.96 2404806.632 2694871.238 2180405.449 2038102.514 698218.0393 2906492.143 0 0 0 681225.2907 0 156186.6287 2055236.664 2331094.797 2428077.689 2730074.533 1330186.45 2575079.566 1927322.455 1887371.694 1151279.498 1950542.986 1748014.088 1835514.634 3027826.752 3962157.974 3422706.109 1902591.013 1667975.668 2797433.217 1220009.873 1276652.965 1733110.332 2077809.828 2702754.396 1386360.452 821715.4026 1398456.63 1727228.725 2844136.475 2761371.687 1359379.467 2451909.429 1051965.079 608314.2919 1016224.912 2032630.242 1406023.17 2446379.157 2475096.123 2909313.677 0 163166.1299 0 1785274.446 535.7324_24.8 - - - - - 535.7324 24.8 4 535.8107_31.8 1559486.477 0 0 0 250581.2542 469313.8254 1438876.426 1637255.35 692816.5698 717640.3883 806467.2537 0 672661.9217 784656.6824 1559809.125 993980.7718 1192628.635 1184531.185 1615032.752 730997.7951 944755.1817 0 1727755.373 778298.3219 542054.6078 0 1298132.369 1464727.907 1106273.33 762079.1719 1570137.051 1676308.926 1148409.493 1722334.895 1574823.256 630646.8022 788579.7555 618777.7824 1575109.03 1524686.237 499973.3556 1757716.903 1220345.861 445463.9614 0 405764.2887 0 0 0 0 0 0 1020771.931 939814.3539 1693570.054 821676.1248 1238159.607 898767.3976 997453.9028 395118.3022 1131391.081 859212.9086 1551963.729 1125776.597 1378316.768 1615998.34 442605.8633 1404977.355 1133109.397 1707690.258 640682.1774 1546448.917 1324985.887 1186691.884 394524.7497 1413034.364 896067.2936 958809.5276 1353429.372 1143631.329 1786522.245 1212998.206 527101.797 1046019.191 687234.24 865453.0494 923416.6257 1684999.007 1887108.118 1541514.219 1156586.452 1434628.103 1410810.221 746474.8875 0 0 0 0 0 0 651415.3231 1063267.83 1085222.118 1496993.876 540567.5058 1380314.466 0 0 2158783.504 556893.1887 946524.5873 856110.7232 0 1286302.674 747174.5346 413734.074 1164423.455 1384703.281 1245386.893 1093571.111 1343795.798 1196313.297 1255481.391 1388312.699 1529332.781 640508.5547 1164921.669 1457515.926 995326.4155 768509.0072 1166011.293 1448253.806 772844.2027 1416940.692 1859998.117 952822.3181 1184079.448 1666419.176 0 0 466133.6708 1076610.134 0 0 0 0 0 0 1284602.743 1280373.446 1071454.172 1057451.497 1213527.921 2040519.009 841987.7377 2162415.077 0 786630.9161 1367085.782 1382892.101 0 0 519126.3322 563446.4417 461794.7673 1823344.517 1580667.033 1293946.953 1346093.382 0 1114038.026 459852.0294 1538752.186 869585.7975 0 732329.3255 825841.109 1514400.845 938876.4226 1452375.028 493261.8276 1127660.689 1170404.704 490090.1926 977623.1458 0 0 0 0 0 565836.3091 535.8107_31.8 - - - - - 535.8107 31.8 4 535.811_154 247093.6693 0 0 0 151897.4725 131713.7821 205555.7971 291632.665 130593.3687 138532.413 262391.52 0 56646.30102 79892.32135 261453.1682 237187.7808 132256.1834 82119.34903 108098.0743 141141.1469 199482.328 165553.2074 97560.31171 102440.8097 107146.8135 130010.0147 201757.8758 218089.5605 213943.0959 153213.9695 185200.0608 247290.6431 226710.557 190176.7087 131643.6728 241863.0699 144428.4944 253985.0803 214311.2254 116700.8201 162788.675 95025.91593 97543.39645 130802.8063 0 160172.1512 0 0 0 0 0 0 155476.2149 174675.4637 70013.07964 259837.3837 232674.935 281768.2994 296304.8376 188731.1255 142003.5097 169219.9823 160144.8932 294707.3606 259943.5472 97632.84772 242564.1532 78439.25259 207966.495 116794.7195 218058.9313 48279.4144 101025.6803 104261.7805 214516.5904 174951.8655 134657.5025 155322.3093 141552.7862 118183.3246 124568.8353 113460.9363 94285.24451 88010.29453 181763.6004 146228.6887 149285.1277 175779.6576 296154.387 182394.6133 193170.516 128318.4776 173076.1021 180998.4699 0 0 0 0 0 0 164286.8197 221338.2743 176390.2451 68830.36927 173276.846 298201.1221 0 80872.37959 140379.6865 107504.7506 127917.3808 206741.3066 0 157017.9172 176821.5021 199380.8071 117313.1441 130771.305 131374.9447 114001.5349 126680.37 88502.71508 113840.5643 280124.367 198449.2199 143378.0638 121891.4955 215636.2822 338052.1502 162224.8347 208435.7021 180432.8289 157085.4888 179391.0249 149002.5738 234135.4348 217762.3851 356847.2665 0 94850.24124 189988.3544 148359.4423 0 0 0 0 0 0 142169.4666 73455.80787 231922.7081 117399.7327 177077.7219 68477.31813 126831.3789 340458.908 0 148189.7672 124174.6662 262126.3681 103279.305 116809.563 148952.4651 128949.791 260964.6889 242452.1459 212562.2309 133058.5236 302828.7873 0 122547.4297 143128.0971 202002.747 155568.154 0 128916.582 180564.0247 264415.2526 209816.6449 311968.3532 115261.7116 111564.1369 204012.6766 121941.7625 138300.9451 0 0 0 0 0 129436.5387 535.811_154 - - - - - 535.811 154 4 535.8382_32.7 0 7215220.495 3983900.101 2666991.815 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 5335926.19 2567541.139 4001836.041 5544083.757 3283374.658 3153114.695 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 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416445.3576 197361.1163 273128.3886 371659.1789 322670.9721 178783.0504 227224.2476 183052.3036 128999.6538 249791.1552 85697.95231 242225.1104 143663.9307 197152.5344 390905.3516 162019.1409 328354.2542 234102.847 195387.6458 261885.2238 185475.6297 217175.0187 155909.4859 242071.7819 187470.2808 247927.2708 267880.6882 265876.3678 167700.1208 191642.8403 502119.581 431593.1025 403934.5855 142731.9885 224628.7148 0 0 0 0 0 0 34349.3322 0 136601.0908 65764.91099 308004.3233 120549.7123 130706.1704 208971.7961 185623.9295 435930.7095 338779.2247 313834.1426 226956.5734 437363.6222 255773.2756 263574.3833 486892.8027 141218.7899 164799.8493 468719.2667 133216.8677 55221.63539 149416.3598 314660.823 516205.1687 547304.1977 236396.9195 160346.4529 412355.1613 448032.2777 134575.7237 288168.1262 461156.863 269772.4199 351012.0285 239319.2349 192049.9921 241361.1356 171796.6658 109934.4466 330474.1864 97581.77423 0 0 0 0 0 0 0 54235.95573 88108.56198 119725.8429 58241.65643 164794.9194 214356.9908 217595.7326 126646.4818 119524.2161 368994.9053 259928.5454 316550.0288 318555.3509 373492.8439 348013.3529 408822.7427 266205.1083 189030.3973 256307.3835 228562.327 126943.802 385947.4516 224702.8146 284854.0039 459724.8736 250549.1887 271645.1493 313600.8387 223203.8548 382126.0752 510568.741 457554.2951 170486.376 185187.4812 212617.2088 226404.4605 332204.5359 403666.9567 0 0 0 0 536.8431_188.9 - - - - - 536.8431 188.9 4 536.8807_27.3 2266262.514 4458982.717 6289633.656 5920510.17 2299436.844 2225558.784 2495625.36 0 1584165.151 1340816.992 0 0 0 0 0 0 0 0 389666.9113 0 0 0 2297437.089 2258146.091 3985299.291 2320498.443 2746599.604 0 2223608.72 1066834.118 0 2316230.604 0 0 2273793.429 0 0 1880341.898 2320671.097 2333583.595 2203668.446 0 0 0 2974310.868 2051949.032 7532102.759 6467077.17 3451531.596 6898461.847 7105605.785 8376866.415 3530757.437 3847937.686 2764880.026 6082582.44 2323183.964 3008971.556 2242602.892 2724050.407 3166389.35 2970353.239 3721826.546 2690254.439 2690413.54 2608557.669 1593873.166 3268786.165 1933362.737 2438433.4 1914737.645 1737806.918 2993980.872 3158282.516 1363469.953 0 2332127.156 1868710.678 1810024.07 1580926.546 1577392.116 2207491.436 0 1309729.752 2019008.462 1766413.841 2488157.385 1745873.229 2115597.599 1082864.953 1915795.549 0 1496248.047 1543234.933 6697533.47 6113717.871 5072705.339 4853659.923 6190565.696 6556023.323 3018264.723 2782841.445 0 1714697.236 0 2368765.218 1268493.208 1737507.007 0 4317862.87 0 0 0 0 1841045.505 0 1307283.974 0 1912039.907 0 3571335.839 3114652.945 0 0 0 0 1673724.899 0 0 0 0 0 0 1068263.305 0 1299018.491 0 2162112.23 0 1588990.038 2645430.758 1524685.915 6482978.777 7117384.987 4567819.189 4881596.382 5709569.29 6077540.043 3084296.022 3054423.194 0 2040707.382 3219264.882 2914621.304 1498964.782 1633276.539 1069869.073 0 0 1462860.44 0 0 2433500.898 0 1170007.713 0 1247094.821 3498561.008 4032676.35 3467714.345 0 1674367.052 3232814.288 0 0 0 0 2080679.312 0 0 1750612.226 3542513.07 1353919.773 1831516.731 849340.1436 2493135.038 2292434.308 7478163.025 7577583.922 5954553.889 2136680.715 536.8807_27.3 - - - - - 536.8807 27.3 4 537.11_164.1 0 0 0 0 37595.44494 33160.96454 88814.91589 81587.18626 71462.54745 0 50310.96398 32357.98661 36006.50789 0 26465.61391 73063.86181 0 0 0 0 0 43912.51406 459821.9703 323234.0327 49818.03765 26445.6555 44510.33809 0 0 0 0 0 0 0 298788.2284 0 126035.9597 0 0 0 0 18391.74049 0 0 43187.51318 31995.02202 0 0 0 0 0 0 15899.4662 21084.80148 15927.30637 68991.49876 0 0 0 32549.13359 26160.85371 0 145418.3712 66971.42444 0 0 68157.54028 627986.7646 139435.4358 0 0 0 17794.25976 25803.08677 0 0 0 310052.8703 126120.148 64593.16765 35544.2371 0 0 132001.4875 0 36313.3737 56341.6741 0 0 84512.18499 278503.3108 75327.00698 108637.1454 23560.08334 0 0 0 58214.8924 0 0 0 0 26666.79715 0 0 170235.6863 0 108940.1885 0 0 0 0 0 0 0 0 0 0 53023.12162 0 180983.9952 101224.8988 107982.5695 0 0 97368.26017 28857.7489 51783.91904 30906.81875 47429.35212 0 0 55347.0667 88326.72688 0 0 157181.0418 0 0 0 90771.92564 77339.76796 0 0 0 0 0 0 0 69916.54616 594625.367 19782.46543 0 80551.94195 0 0 0 62594.92974 20063.27889 124097.2902 15395.09379 0 30950.44366 456694.7938 0 112584.8415 44231.89678 59589.35292 117225.6375 0 54941.03244 30537.34991 0 166427.8871 23295.49293 27663.75241 0 0 41564.01846 51995.65143 0 88323.97352 0 0 0 0 106215.2218 0 0 0 0 537.11_164.1 C08175;C12712;C14936 Dexamethasone sodium phosphate;Carindacillin sodium;Carbenicillin indanyl sodium;2-(p-Methoxyphenyl)-3-(m-chlorophenyl)acrylonitrile M+Na-2H;M+Na-2H;2M-H Multiple NA;NA;NA 537.11 164.1 4;4;4 537.3346_288.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22469.52988 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19563.89023 0 0 0 0 0 0 0 107057.7208 29559.51678 0 0 0 0 15732.54052 0 29079.29948 0 24456.10771 0 16126.47301 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21952.32711 0 0 0 0 0 14798.29564 0 0 0 0 0 23926.72658 0 58215.3709 0 0 0 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59892418.96 56732196.3 69469037.2 76098431.53 77957728.44 83994884.66 80534131.55 83035047.72 83959779.7 64864717.36 56530498.37 42820427.12 85706876.4 87125517.42 66090496.3 78258289.93 72795320.4 69098704.33 70739005.21 78410137.16 50599579.81 91727866.76 92800495.56 96527917.88 93864039.84 95871393.22 83344347.06 93780975.89 85127631.55 102596180.9 62222068.23 41881473.25 28095768.08 34761528.23 73195631.06 76332245.24 68920725.04 73859350.51 66429944.45 112975646.5 100398957.6 104011623.6 99512706.36 95672343.53 80587925.62 96475633.92 69408822 82902149.57 69297659.06 73884240.85 58503614.72 58190428.05 54120984.27 80853608.31 90134368.59 67200778.75 82406419.6 71651979.86 61620518.37 49574521.95 87213532.09 77227293.12 95533179.38 91999279.69 55317119.92 82116501.6 95452030.97 87803424.8 78238476.64 85339745.47 84064624.41 59195391.89 68837573.15 73249985.69 70864507.26 78470753.59 109348994.7 71108502.47 51902372.12 76642288.89 19245096.08 37417448.61 44223413.05 66796103.37 68707955.5 71711314.08 61149917.83 88073994.33 86970550.47 64004900.8 89113262.74 93144189.41 71417725.99 62651945.42 63568206.74 55213819.61 54990902.94 61489604.89 89450260.03 61173923.44 71009548.68 63957196.9 63512871.88 94289020.3 95520907.2 61284749.54 60364027.2 72739708.26 81331877.08 66888838.65 84541871.14 65522146.42 112404847.5 72066512.37 97924449.09 68961177.41 94764298.85 84579636.31 74786961.27 102921286.4 70679892.27 60790430.32 77797277.96 78589090.69 75912636.61 72117845.72 100669102.8 75794004.38 78423593.17 537.3435_282.4 C07935 Orphenadrine 2M-H Unique InChIKey=QVYRGXJJSLMXQH-UHFFFAOYSA-N 537.3435 282.4 4 537.4125_237.3 5337334.667 4512625.672 4003671.861 3947170.77 0 0 0 0 357711.689 0 0 0 0 0 0 0 337616.2757 0 0 170871.2527 0 0 0 1089986.578 22858.09077 28021.6755 0 0 0 0 0 0 0 1999460.989 0 714494.434 0 0 0 0 0 23751.87558 0 0 143065.5329 52307.51472 4798546.412 4381197.689 3927410.767 0 4600459.401 5187890.413 0 0 0 0 0 704358.7889 0 0 0 0 2243370.264 0 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565577.2272 41515.08116 0 49621.51613 0 0 0 251269.9044 0 0 270810.4683 111601.7692 159244.8636 77184168.36 71672696.16 48899452.03 21849545.33 62766873.58 65993842.69 0 1871163.29 1333697.27 0 0 0 0 0 0 1390299.696 1699901.719 0 0 0 1493834.005 1743609.682 0 0 0 0 1396456.783 1435311.172 0 1329176.983 0 0 0 0 0 0 0 0 0 0 0 1500979.099 0 0 0 0 1484280.253 0 58497371.31 63413518.69 19963825.55 23323430.46 52945057.38 49624004.6 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 52098060.14 51030403.15 26490228.81 20521106.32 42181528.96 42944590.31 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 53641652.31 53974659.18 27567100.71 68970304.79 537.4842_257.3 - - - - - 537.4842 257.3 4 537.7299_24.9 659010.4008 0 0 0 434427.4657 1945197.601 4304713.669 1409393.326 2232135.902 2422004.121 1077435.412 0 714984.3882 1334866.226 1620785.674 855894.1218 789864.742 4532091.487 999978.7519 905889.8852 985253.9618 1538691.092 2261084.72 1179347.735 2079074.066 1165200.478 515283.6307 935473.046 1600832.049 1481369.454 1621623.349 1048052.293 3217374.416 851706.8426 438328.0622 3221722.035 1015505.025 991326.3941 2920263.154 746053.3861 2008122.604 3353820.387 637295.7716 849808.6385 2005170.89 2246556.901 0 0 0 0 0 0 1211763.56 1592992.42 2342158.826 1168212.99 1573166.108 1307543.387 7350251.547 600369.6143 709808.0294 730797.6956 948366.1076 997184.0442 3884408.237 849647.3934 594032.3517 1732678.562 1240331.34 1863271.393 1575057.267 769377.7655 1106485.73 653460.5701 1318546.655 1387216.796 758186.8709 1550369.696 672289.5197 1744186.187 2259908.305 1561125.397 1403657.324 2597032.23 948573.596 2399513.224 2553763.277 714998.431 1795275.855 1907084.78 1527217.54 1711706.984 1283404.508 2508919.186 0 0 0 0 1565758.961 0 5210442.867 1793306.005 1596842.958 1384670.617 0 3657409.925 751427.0102 854269.2865 886429.0574 3709607.723 1315200.364 2800877.825 2015937.743 2750717.367 1771804.781 1306925.921 1441338.546 525689.1512 942929.6897 4007532.979 1090342.753 1416296.904 1219690.387 1479113.108 0 1933933.979 2103350.933 1283029.716 1026188.177 0 1922398.032 2491824.763 1292870.168 1355915.304 1694245.768 412387.4779 796003.495 1688181.659 2786642.603 486852.0234 2540213.07 0 0 0 0 0 0 0 1943291.913 656438.5566 946464.899 757827.918 468531.6225 779149.7522 2315496.018 1314152.26 2244315.659 2074501.645 0 1412594.452 1539424.42 1885431.409 380276.3616 1613355.298 3659892.332 3087612.806 0 1798959.756 3525980.856 1605473.177 758870.0639 1112029.905 1077864.017 3184364.527 2608522.714 2114928.191 2957784.301 1432147.985 4513743.769 1265582.602 0 2029203.967 1617547.75 386939.9213 1109958.066 2544239.404 2488503.145 0 0 0 1698064.097 537.7299_24.9 C14164 Acetrizoic acid M-H2O-H Unique NA 537.7299 24.9 4 537.8078_32 0 0 0 0 1788843.269 1151522.739 1285528.284 1631912.387 2591614.022 1366532.78 785412.9986 0 755090.5103 0 1351984.055 0 950819.443 1052576.263 613239.9875 811789.1601 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28836780.02 38504777.91 34081681.48 28783455.41 27963827.54 28067910.78 28491523.32 25419328.35 22186413.29 23465854.69 28389644.26 21845378.31 27469104.47 22247637.95 25108084.67 28841736.1 29999732.09 27556399.58 21856220.88 33405543.59 25216012.72 28008585.83 28123261.57 29407654.37 28486793.16 33295272.8 26407916.51 27006578.32 4947486.903 5104732.966 1345536.812 22019279.92 538.7503_26.2 C13620 Tetrabromobisphenol A;3355-Tetrabromobisphenol A M-H Unique NA 538.7503 26.2 3 538.769_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 0 0 0 0 0 1796743.996 0 0 0 0 0 0 0 0 3572875.229 1429454.577 0 0 0 658430.5173 2748101.904 0 0 0 0 0 1574138.787 0 0 0 1934679.381 1646084.598 0 933852.0422 5120534.896 0 0 0 0 3088680.345 0 0 0 0 203614.9075 0 812768.3058 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5746463.685 0 0 0 0 0 0 0 0 0 0 1923383.654 0 0 0 0 0 1306164.31 0 731744.3775 0 0 0 0 915742.6344 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4339115.115 0 1657291.069 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1697729.583 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 538.769_31.5 - - - - - 538.769 31.5 4 538.8107_23.5 0 0 0 0 716252.0586 0 0 0 0 0 0 296025.0018 0 0 0 0 0 902825.3583 0 487621.5036 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 788373.8678 0 0 0 1028623.3 655388.6715 0 0 1202607.552 5279567.316 0 0 0 0 0 0 0 0 0 0 0 326470.4472 153807.4247 0 956301.4566 802571.2451 535875.9029 500176.665 0 5546025.064 0 936189.157 1133271.442 0 0 0 672538.9506 0 1920338.757 0 1390691.096 0 0 541427.8041 0 0 0 1341634.876 0 211817.015 1791164.571 0 1045563.509 1190515.35 0 0 0 0 0 0 0 0 0 0 0 0 0 819975.3305 0 582153.2196 0 0 0 0 0 0 0 0 0 0 0 0 930784.2698 0 804123.7435 0 716202.0901 0 0 0 1144136.308 871792.0731 0 0 0 1028680.415 0 1139804.634 763693.0579 1167142.085 0 0 0 0 0 6342519.613 0 0 0 0 0 0 0 0 0 0 0 0 0 429423.4003 0 0 0 773789.5267 2176219.957 0 809357.5719 1307696.88 1041054.093 0 2869294.334 0 0 0 0 0 0 0 968771.7577 0 0 0 0 0 0 0 0 0 0 0 1799118.242 0 4703613.721 0 2504302.686 0 538.8107_23.5 - - - - - 538.8107 23.5 4 538.8126_127.7 0 0 0 0 387452.5113 61739.06972 244353.1393 0 0 0 0 272167.6445 136487.6481 0 0 0 133839.9094 0 0 225962.7357 0 0 95222.87478 0 0 0 0 183133.5069 0 0 0 0 171710.1145 0 159571.6899 160784.0648 0 0 0 59512.44173 174817.2838 0 0 102336.0992 307701.9693 0 0 0 0 0 0 0 0 0 0 0 165926.145 268629.7572 0 283444.0324 235616.2886 42115.75948 134855.8072 0 116203.4927 0 0 123940.115 0 0 0 68744.74626 0 248334.2682 0 233835.6695 0 0 79237.90793 0 0 0 351282.6041 0 0 164638.7969 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174598.9057 0 163661.4076 0 0 0 0 0 0 0 0 0 0 0 0 127261.922 0 328634.427 0 73126.81079 0 0 0 174647.0033 45158.29254 0 0 0 192494.6914 0 384950.6248 40348.53052 242013.4227 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207185.2691 0 0 0 26662.50968 188606.1594 0 26328.48057 141136.051 239308.2156 0 175792.2915 0 0 207920.0972 0 0 0 34612.4386 214714.4221 23151.60453 189254.6006 237006.5462 0 0 172071.7183 0 44200.83792 0 0 0 267843.9485 0 0 0 0 0 538.8126_127.7 - - - - - 538.8126 127.7 4 538.8251_50.8 404083.1404 0 0 0 2262040.805 1547742.97 1236498.79 872252.1727 869650.8918 1252686.323 0 814741.7983 0 0 573837.1795 0 0 502999.2061 903602.4271 1199194.163 725435.9025 6703678.043 582817.388 0 0 9518439.182 0 642088.2191 0 973127.1304 0 0 635224.9234 1030969.106 980552.087 858336.2393 0 931070.159 0 838165.956 1025060.502 0 0 1425648.77 2144644.995 0 0 0 0 0 0 0 0 651265.6995 0 567219.7085 1332954.298 830473.0233 0 1112640.049 1030833.074 1682221.21 3652472.814 0 1524261.727 0 798893.8086 812755.9209 0 1161464.64 0 1986135.664 0 393838.8239 0 1150553.937 831376.6042 506499.6504 0 0 3598615.359 0 2750438.262 0 1548796.758 304220.0303 0 442512.5782 796340.1479 0 0 0 0 0 0 0 0 0 0 0 634389.9469 2388566.948 2785622.151 0 322200.0591 0 0 0 1369069.445 0 0 0 0 0 0 0 0 974895.6154 0 2331575.697 0 531823.9479 0 0 0 3067297.68 1192210.481 0 0 0 2973018.804 0 266076.0689 463934.9313 2105718.767 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 672381.1125 0 0 3440836.973 0 0 2238587.733 0 485221.9328 0 0 3759923.172 3140420.933 0 0 0 0 524110.8274 0 0 0 0 635000.538 0 0 926076.8025 0 0 489854.2469 0 773854.5576 0 0 0 1264959.032 0 0 0 0 0 538.8251_50.8 - - - - - 538.8251 50.8 4 538.8407_26.1 0 604697.1131 834951.2537 1444619.019 1287618.799 0 0 1381857.972 0 0 0 1840249.933 0 0 1587363.162 0 2453487.017 1723460.122 2264092.312 894142.9833 1889317.338 0 0 0 0 0 0 1912566.133 0 0 0 0 983238.9064 1275076.153 0 0 0 0 0 953089.7258 1679051.413 0 0 2435354.525 0 0 0 0 0 250812.6067 0 0 0 0 0 1218020.45 1461648.167 1507327.012 0 1821105.135 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2232223.059 0 0 0 0 0 0 0 0 0 0 0 0 1278979.729 0 1674320.425 0 0 0 0 1137419.631 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1029426.426 0 0 0 0 2882353.625 1892544.589 0 0 0 2186536.36 0 0 1425806.405 0 0 0 0 0 0 0 0 0 1747494.172 0 571875.2363 0 0 0 0 0 0 0 0 0 0 0 0 0 2003643.966 1305705.38 0 1695183.239 0 0 0 0 0 0 0 0 0 0 1065060.433 1679363.91 1849062.466 0 1772474.908 0 0 1742952.999 0 0 0 0 0 0 0 0 0 0 554961.5715 538.8407_26.1 - - - - - 538.8407 26.1 4 539.1746_287.4 0 0 0 0 0 0 0 0 0 0 0 763658.6187 244204.8572 0 495654.2905 0 0 679551.4443 0 82387.82847 451967.3864 0 437472.2356 0 0 0 0 1187811 0 0 107428.121 374615.9858 0 0 1309005.008 0 0 177949.6656 115939.6855 161536.5231 134845.4546 131906.6887 0 0 0 92004.64692 0 0 0 0 0 0 0 0 0 0 1473507.514 133925.6615 94554.80168 101411.7303 120751.159 1214257.251 667734.4482 268271.2916 287362.4137 296862.6892 691217.4951 976235.9389 305299.0113 199568.1847 274317.1528 226844.2692 217299.217 184082.5981 277756.3025 250535.68 190275.001 759217.9144 241843.9276 253122.5473 252295.7064 173854.7025 202834.8426 211691.4543 306203.1937 442062.5789 255112.5628 219031.7668 242710.9658 218807.8837 259909.2581 323672.181 189301.1095 590600.8708 0 0 0 0 0 0 0 0 0 0 84563.62144 213991.5709 162939.2823 1366026.902 250974.4066 0 747752.3769 122249.4208 406287.4669 195599.5499 248766.1186 316276.9787 293094.7452 470117.6474 259015.9759 298098.1222 1048684.305 109728.4041 243090.3156 624103.2201 307952.1881 271063.9591 249184.6634 343287.1907 266573.7336 583127.7423 388169.0869 300428.5606 251038.4757 281363.5148 183622.2223 271094.4967 311755.6169 330956.5849 270894.5053 337082.0692 147812.9887 207682.2622 0 0 0 0 0 0 0 0 0 0 317922.9156 0 662483.1424 110447.7614 200118.4142 0 272971.0093 163106.7651 0 428759.0358 1006352.19 222458.7348 967374.1524 254306.5381 158064.781 154718.6753 141397.2584 824500.2679 177376.2893 155839.2001 168857.6603 465151.1895 1088338.76 222298.0131 139422.9467 197583.0855 0 0 413024.5293 208407.2791 199672.0907 818085.5467 471293.3251 145338.3364 103972.1093 0 0 0 0 539.1746_287.4 C09794;C11664;C11665 Oleuropein;10-Deoxygeniposide tetraacetate;7-Deoxygardoside metyl ester tetraacetate M-H;M-H;M-H Multiple NA;NA;NA 539.1746 287.4 3;3;3 539.3148_198.5 42365473.17 42744392.97 32069899.96 32611358.7 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 35735519.22 35158828.82 41761665.23 32509573.76 31296885.9 32309863.96 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 39877721.65 36589120.54 33229851.41 32716852.37 28129578.44 27518419.43 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 34295112.52 33461228.15 37996854.18 33983924.61 24721599.19 23377654.51 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 33071941.45 32350102.76 42166665.29 46854354.68 539.3148_198.5 C00468;C13101;C14261;C14485;C14590;C15215 Estrone;3-Hydroxy-135(10)-estratrien-17-one;Hexestrol;Exestrol;Trenbolone;17-beta-Hydroxyestra-4911-trien-3-one;17beta-Dihydroequilin;Estra-135(10)6-tetraen-317beta-diol;6-Dehydroestradiol;3-Hydroxyestra-135(10)-trien-16-one 2M-H;2M-H;2M-H;2M-H;2M-H;2M-H Multiple InChIKey=DNXHEGUUPJUMQT-CBZIJGRNSA-N;NA;NA;NA;NA;NA 539.3148 198.5 4;4;4;4;4;4 539.3231_279.3 0 0 0 0 170255.8475 379376.0344 0 0 144695.5705 0 0 101026.1428 217436.655 90518.32506 0 0 0 0 101179.2555 160186.0285 0 133428.0845 0 0 0 127691.8373 0 0 0 0 0 109489.4406 206327.3467 155434.635 122713.3486 127203.6036 120792.6308 137258.3937 111921.3922 0 0 0 0 236630.4649 168668.59 337021.018 0 0 7151583.28 0 0 514910.5684 711105.8349 786919.8967 0 0 0 360094.0086 261890.5428 179860.4987 939929.9614 139507.0833 502627.8706 0 0 28461.78103 0 0 0 0 0 139258.7132 0 395839.7301 0 0 0 0 0 0 0 0 363569.9668 0 0 170397.9642 0 284148.4208 135403.4706 0 208020.5317 0 2139440.19 301263.9362 0 0 0 0 668834.6444 0 893513.054 656481.2074 0 0 0 50948.1582 0 0 0 0 0 0 0 0 0 0 863396.8853 0 0 0 810780.0489 0 0 0 725013.0299 0 0 0 0 0 0 0 3073512.616 182958.2242 0 780472.2987 0 0 0 0 0 931502.7272 0 0 137897.6026 0 0 0 0 205449.8389 723237.7627 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375392.2928 0 744235.6828 260674.1328 0 0 0 0 0 0 0 0 0 0 1670077.747 1795139.632 0 0 0 0 0 848215.8926 296997.7475 0 0 0 539.3231_279.3 - - - - - 539.3231 279.3 4 539.3388_165.7 222543.2812 361830.0312 227391.5222 293049.261 23002.63729 0 0 4600.051859 55143.27482 9949.979303 14693.52189 3777.3997 3846.850182 23406.34622 21128.37041 3596.081667 3459.271686 22049.59745 0 46602.80717 98695.14927 64776.87811 27463.1505 3224.48425 4632.910152 3366.521687 48503.21133 23186.49437 30018.33081 55884.97609 3682.409363 3894.34535 38899.18049 4787.344127 17028.55164 11999.14191 33218.42979 3754.100183 3258.53739 3929.742692 16245.7775 4001.88158 3658.213711 3525.884406 0 14206.62174 334501.1919 174128.8275 423593.1662 288856.8873 362397.9437 292813.5708 0 1947.249204 5028.777814 2632.984485 0 7934.911186 19976.89627 0 0 36740.16421 0 0 36655.65394 5016.02842 63953.56428 40254.99009 12761.46761 1811.741355 2757.564281 2260.337902 2308.421332 2282.194006 0 0 1963.641282 35387.6356 1871.845643 83130.65684 3603.395528 2803.4621 3069.013771 66950.58262 0 2353.226346 2584.172518 2910.01061 0 0 5542.396272 0 2560.312937 0 304753.1964 267700.9066 272978.4273 280693.694 258130.579 292548.7365 0 0 0 0 12375.88936 0 0 0 0 176685.0709 0 0 191971.5773 0 0 0 0 0 0 33372.44934 0 0 0 0 135440.1974 0 0 59644.52096 23230.38349 0 0 0 0 0 59877.33937 0 0 0 0 0 0 0 221037.8635 286660.3791 329848.4893 235879.3907 255768.5055 207780.394 0 0 534.7432953 0 0 0 0 0 0 0 67541.62213 0 0 0 10119.98718 2043.304456 26848.90252 883.4070626 0 0 0 0 0 65641.33514 427.7826973 0 1974.312555 0 0 0 0 0 0 0 20767.89156 0 0 805.6175368 0 291510.9405 233525.0228 354958.4854 312997.8274 539.3388_165.7 - - - - - 539.3388 165.7 4 539.3398_280.1 1746876.167 4299755.142 6363196.873 5250640.836 3523254.407 3251348.919 3977946.889 3661866.214 2495401.442 2559021.824 2382875.265 1297247.251 1952641.711 1726708.241 2074642.116 1961606.504 1277676.998 1796302.189 2523225.182 2941615.713 2876344.506 1966845.594 2355335.602 2383594.822 2079797.411 2790959.331 1702448.008 2399507.933 1672593.192 1151017.72 1713096.953 2319092.054 3115454.419 3058677.293 1989175.685 1887989.762 2887736.496 1935545.314 2494200.063 2512437.849 2723649.748 2960250.89 2770310.853 2961822.046 2914974.307 2686644.427 2944001.33 2323840.118 3372672.933 3852666.108 4503424.321 3565281.534 3346351.696 2617646.645 2368291.3 2772762.274 2756041.185 2919246.308 2763208.941 2938915.079 2225917.939 3268324.032 2751521.487 1169271.856 1338771.981 2535779.36 2962590.429 3415115.448 2922374.011 1282673.346 2468687.635 2454350.492 2697643.104 2717876.022 2690108.777 3193626.135 2201042.86 1771267.78 1391126.517 2164766.075 1861280.483 1490086.769 1938515.403 3117977.926 2577108.149 3549797.321 3104127.777 2761474.457 1339154.066 2267032.827 3614424.275 3787422.758 3464088.374 2661748.811 1634467.298 1234145.369 4297564.136 3863298.773 3197536.408 3732187.837 4262713.432 2669671.412 3861184.648 3749882.427 4370172.772 4694195.073 3025378.313 3451589.965 2102171.79 1729831.473 1339087.87 2081802.771 2686392.667 2087973.581 2043508.163 977170.1638 2424478.045 2897712.176 2690334.973 4576359.097 1770559.419 1547588.67 2327169.2 3306109.627 2726762.527 2726569.281 2347352.448 2953333.944 2773954.705 1944990.498 2276603.616 2961056.334 3333098.745 3247045.676 2942924.043 3244937.904 2781202.015 2854359.514 3290893.228 3658857.649 2469878.673 1261680.813 890913.382 910873.4807 1776557.541 2714969.147 2903398.826 2795624.333 3947054.738 2084191.794 3700103.563 2852826.131 2825604.778 2744387.789 1787284.472 2366103.653 2545594.138 811397.0419 2022008.102 2565932.653 2801791.196 2817678.869 1573898.162 2988721.357 3488277.31 2419427.994 2768976.917 1658335.241 1582287.276 3447641.373 3126617.781 1250377.624 2931223.627 1360125.459 4042009.546 2237850.263 3312960.214 4618505.122 1012641.994 3300443.632 3001246.213 3754680.031 2687442.76 3555362.638 2518168.143 2689655.495 3561513.781 2766985.649 2818658.782 3393388.693 3631121.014 539.3398_280.1 - - - - - 539.3398 280.1 4 539.3497_289.1 3233512.616 7161389.918 6304461.675 6263670.627 695775.8594 649871.1396 438978.0866 920525.4829 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601008.4962 595430.7856 691742.2916 475263.4229 723790.4985 1135754.695 731663.4272 530783.4945 823658.6879 533917.194 941507.4373 650619.8941 440983.0088 504250.2992 552379.6937 624497.5173 835211.2024 886211.3351 355167.4933 574733.5832 494909.4042 605452.3229 635292.3416 716972.846 328837.3678 685163.5814 322736.2302 540535.208 494560.3489 0 0 0 0 0 0 0 0 166356.0469 330368.1142 564133.8921 755963.4511 553085.0571 592481.3698 681503.0353 891511.7701 561053.2406 473180.0514 462037.1586 468283.4953 408156.3 672049.3641 767074.76 620921.1697 591105.5583 616941.2429 684166.1537 711696.6132 611192.961 845982.6147 346530.4282 495533.864 790228.9311 493758.2203 556457.2529 450030.7393 538212.4796 826106.9287 349537.4994 602682.6439 567665.3961 673222.83 1085467.867 533182.2991 960197.5262 1010854.391 747546.4976 494512.0706 0 0 0 0 0 0 0 0 0 226596.8701 322699.0377 557160.2339 588823.7973 541184.7122 479025.89 889130.7446 841377.5033 566034.3351 763547.3531 548386.082 555856.5463 692971.0546 1122895.805 663548.1624 531818.8867 481324.0572 774746.0297 794956.8647 680945.7064 832545.1869 659745.0717 433241.7183 670775.6059 508664.7263 325756.6865 594705.4341 485975.882 850315.4518 583197.2153 871420.1485 824898.2233 675315.7816 1068480.553 575822.0205 625553.6914 332606.0606 895782.0585 618305.5226 0 0 0 0 0 502458.4153 0 0 78036.34554 378456.7325 490573.8404 623622.0833 842661.5521 655978.0735 321246.5505 235997.4313 483551.9447 994058.2193 852212.3377 664879.5588 689433.596 706215.6956 1480081.183 839689.6752 795301.2753 828169.9436 832274.8183 302931.2467 418239.9998 377790.527 661864.3838 707785.4704 675748.2652 742467.4872 227922.9239 523730.0707 527922.4043 565415.5255 523972.437 435775.9363 0 616192.3911 392139.6483 588055.4725 755585.6291 0 0 0 0 541.2573_223.6 C10009;C11222 Mucronine A;Geldanamycin M+Cl;M-H2O-H Multiple InChIKey=YTPWZBXRZAQHQB-FBMGVBCBNA-N;NA 541.2573 223.6 4;4 541.2609_34.5 1468305.048 712964.648 0 0 0 0 0 998364.9227 1832075.259 0 0 0 437399.3155 0 0 0 0 0 0 0 0 0 13756.67755 0 0 0 936510.9834 0 0 0 6370.001903 0 1752318.547 762472.0155 0 835822.1423 0 0 31815.19155 632302.3445 0 986448.0915 0 16793.4063 358050.3869 0 0 0 1388261.477 2604314.365 1561875.553 1640694.277 0 0 54941.99041 44037.91995 25077.76359 20569.62465 58357.56625 65748.03604 92897.90293 47221.34494 46746.51371 0 34458.81414 24583.62824 573733.9664 53132.41712 1842248.351 44400.43629 19138.11129 30713.06262 33042.59365 76197.0808 71472.83599 59797.35281 84918.5321 58634.84362 40301.44443 421035.8647 73806.37827 1224114.111 344220.5065 1072645.456 24899.26315 1053770.789 58631.33378 41419.07781 66316.63014 82045.47726 19458.00815 73822.42325 330378.9506 62595.4475 0 0 1875545.703 965687.6061 0 0 0 0 29513.84994 853153.5137 642469.8422 660928.7057 591637.3296 0 26847.37096 4281084.76 119263.2931 928536.446 17851.25314 9587.266561 255257.7748 525913.3795 40607.88562 255408.7076 75647.77527 29821.43806 13937.25398 32480.04851 21542.7874 25931.99827 53215.42173 247105.0207 95828.17846 549041.3829 995666.9559 825946.0335 20953.12429 0 459026.5556 161929.5797 776949.8697 18333.37962 0 356144.769 496968.5033 30017.19763 34011.5512 85820.8349 0 0 709403.0427 1565833.065 0 0 0 0 182559.9254 152305.3833 1588037.426 39448.50551 46988.88842 46399.15185 449873.9907 0 739245.1088 68959.46671 594560.3039 804787.8184 73639.65237 42009.05826 0 22484.40363 58405.04223 138390.5162 86673.18261 535006.2108 62749.88748 19980.66267 60038.0042 38808.99578 104544.2621 108669.4016 187126.4875 83567.13609 0 1089539.333 52260.82169 85644.53723 0 1593599.451 61853.46777 57893.23333 59752.18558 0 0 1891612.749 1736588.198 541.2609_34.5 C10009 Mucronine A M+Cl Unique InChIKey=YTPWZBXRZAQHQB-FBMGVBCBNA-N 541.2609 34.5 4 541.267_183.3 0 0 0 0 0 0 0 0 0 0 154892.5832 92054.31862 0 85464.17056 0 0 25670.50236 189324.6143 0 0 0 0 0 0 0 0 0 0 0 98135.53157 0 34840.7918 0 0 0 0 0 0 0 0 37611.85773 0 27099.77655 96267.0718 0 0 0 0 0 0 0 0 0 0 0 0 168025.2535 278144.6413 143745.7269 23192.55867 65747.632 79970.66981 179773.87 0 0 297761.669 0 116644.6849 0 0 60228.94412 0 0 0 54132.5952 0 0 0 0 0 0 0 0 0 0 0 0 28752.81257 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 56826.64326 0 0 0 64289.49899 0 0 0 74322.21231 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 454080.3487 0 0 79408.91665 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 93817.38476 0 0 0 0 0 0 0 0 0 0 0 100912.8383 0 0 0 0 0 0 0 0 0 0 0 0 0 0 51231.92362 0 0 0 0 0 0 541.267_183.3 - - - - - 541.267 183.3 4 541.3204_280.9 5978871.196 0 0 1809375.993 0 3188112.318 9067109.347 9028835.066 8611598.681 10922035.79 12202660.71 12089355.05 8660949.681 6247060.085 9778792.51 6782675.741 6523559.421 7250287.734 10605363.31 11260194.28 9721713.556 9074995.539 8905654.222 8620341.273 6162096.207 8147682.666 5562473.975 8131700.958 7720492.185 5720434.139 6593473.164 11619919.78 6918580.068 9605761.86 8444886.787 8565961.102 10269185.91 4448918.547 8905193.211 8740195.364 6578246.932 6219068.837 7423992.041 6045365.776 8641275.318 4899832.81 0 2610113.778 0 0 0 0 0 0 5411549.818 6498185.73 6692003.292 9942123.761 9878829.792 10991727.91 9068708.814 10000576.17 9239282.89 7900863.449 7683039.041 12500859.07 11683394.48 10412011.88 5434569.482 8290057.152 10324196.85 9291655.374 6436250.208 4404372.408 8759036.92 9342822.573 7701965.395 7662275.966 8064004.871 9475223.322 7969293.457 8977785.611 8885095.121 7588838.576 9828871.144 10271278.7 8626934.327 8902901.553 9403478.068 9839828.98 10733206.47 8058100.162 7326224.234 5914120.301 0 0 0 0 987366.3876 0 1427091.999 1098424.932 3736066.149 7583923.276 5386631.507 9287972.858 5306590.668 6604095.725 10879389.54 10688952.67 7489893.261 7712259.321 8448279.016 7215616.28 10106866.32 6626204.61 8900513.69 9289451.918 8219989.684 9848777.416 9715313.893 9077410.793 7505689.592 8957495.472 9672015.349 9721843.067 9085095.855 7665289.853 8914437.811 7694043.254 7698221.264 6307343.083 8756214.982 6197724.917 12324625.8 9959965.017 13380111.17 12301473.91 5543426.618 7628662.199 11415421.78 6352946.725 713194.7275 0 0 1439863.238 1437333.12 0 2911371.145 2081865.957 4733115.703 6415219.88 6797813.211 7843969.59 7048205.694 8667131.456 7104161.61 7527242.726 6018238.445 8448279.99 9460915.546 8489111.844 9640146.388 8257536.704 9242901.323 12694959.26 9776846.859 6976199.944 6631398.498 7499804.046 10458492.76 8391146.198 10939831.84 10534698.46 10431347.88 7275626.26 10558293.03 8624277.126 13542130.65 12303936.62 8420943.33 10626317.59 9821994.898 9670272.874 7774745.082 6699254.579 6209533.517 1613322.653 0 1422146.154 0 541.3204_280.9 C08795;C08805;C09135;C20787 Cucurbitacin C;Cucurbitacin Q;Montanin;2324-Dihydrocucurbitacin B M-H2O-H;M-H2O-H;M-H2O-H;M-H2O-H Multiple InChIKey=DGIGXLXLGBAJJN-BUHFOSPRNA-N;NA;NA;NA 541.3204 280.9 4;4;4;4 541.3305_221.4 818944675.9 1071879573 1016450740 991742581 65276219 0 0 62446874.03 63148267.71 0 62562455.46 62476749.56 62425725.52 62517038.41 62438813.37 0 62467841.37 62789973.1 62486694.49 62549404.64 62430467.58 0 0 63092345.27 62736186.61 62635545.32 62419026.75 0 62417506.6 71463174.93 62417464.06 62441023.98 62425302.05 62491335.26 62404943.8 72391593.76 0 62428017.64 0 0 0 0 0 0 0 0 1322905616 1242300319 1075277971 895964557.7 1118164443 1134009177 10093185.4 7337514.682 0 0 0 7389031.099 0 0 0 0 8480229.438 0 0 7412178.743 0 0 7367663.333 0 0 0 7335448.888 0 0 0 0 7305457.029 0 0 0 0 0 0 0 7335539.727 0 0 0 0 0 0 0 0 635058204.1 654954961.6 851540475 809555917.3 915296274.3 899839778.5 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 460632758.6 845926805.9 795171889.9 424998910.9 545208987.7 542749737.7 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 586315616.5 666984170.7 816110609.2 595631534.8 541.3305_221.4 C06940 Deferoxamine M-H2O-H Unique InChIKey=UBQYURCVBFRUQT-UHFFFAOYSA-N 541.3305 221.4 4 541.3559_189.1 0 0 0 0 0 0 0 47445.14726 0 0 74388.86678 142331.6488 241341.6895 0 24492.59217 0 75499.91774 0 51770.72367 0 69219.76898 0 0 294566.1742 0 0 50134.65363 334954.4908 0 0 65232.31165 40683.38347 0 64514.523 79220.61781 0 0 0 0 0 72828.63798 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 89514.46829 70129.41807 0 0 0 0 0 0 89175.22938 0 0 87417.21985 0 276785.1802 0 0 0 0 0 0 130341.032 0 0 0 0 0 0 0 50925.98917 0 0 22618.55201 0 0 0 0 0 0 0 0 0 0 0 0 0 71379.64632 0 0 0 0 0 379479.2654 0 0 0 55282.37529 69741.8688 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 52603.10922 0 0 0 236140.5082 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241326.9753 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 541.3559_189.1 - - - - - 541.3559 189.1 4 541.5596_222.1 3709172.659 4696609.105 4353313.909 4408220.497 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 5543906.163 5516923.752 5330784.776 4496867.706 5622635.694 6083960.888 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 3620735.06 3521685.448 3877175.024 4154397.707 4662232.525 4796041.86 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 4323857.776 4385878.08 4179983.1 5112053.347 4880267.949 5083549.475 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 2490190.545 2961975.475 5009877.046 2494873.966 541.5596_222.1 - - - - - 541.5596 222.1 4 541.6435_32.6 0 0 0 0 0 0 704878.1591 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2038186.077 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 961711.8444 596089.746 0 901091.2396 0 0 1076586.509 648776.6343 0 0 1390362.063 693030.0121 403226.5943 0 0 0 1077903.517 1128012.97 0 0 573241.7455 0 1045957.986 1071571.489 750851.4864 1103135.191 1450022.046 1323030.805 0 0 1323953.706 0 0 911314.3289 0 0 0 0 3488633.308 0 0 0 0 0 0 0 0 0 0 1097792.202 0 852518.5435 0 857222.0031 0 0 0 0 0 0 0 0 1206678.504 0 0 0 0 0 0 0 0 0 953746.4248 0 0 0 0 0 0 910466.5872 0 0 1561016.699 0 0 0 0 0 0 0 0 0 0 0 0 0 0 660751.32 0 862758.8433 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 541.6435_32.6 - - - - - 541.6435 32.6 4 541.7473_25.1 2021710.628 0 0 0 1890660.875 1296435.319 2073776.125 1243031.888 1375296.971 1987113.214 1108166.894 1218515.498 1124943.707 2740307.48 1743945.388 1797379.152 1845587.861 1520051.055 1474423.649 1145394.806 1547554.282 1563410.166 2205940.016 1899792.677 1194027.402 1444760.711 1793642.928 1515515.486 1250653.958 3056781.05 1653185.834 2007428.964 1228683.187 2120413.163 2272373.586 1903633.153 1475518.16 1575741.643 1462445.709 1856334.667 1851236.549 1798369.667 1895912.184 3092808.415 953684.3028 1571153.566 0 0 0 0 0 0 893397.2697 1057867.58 1584095.27 1426993.075 1532711.188 2158382.304 1227656.404 1399862.863 1483195.359 1807081.313 1655445.555 4204902.496 2971686.305 1784543.861 1827445.062 1797489.713 2440651.081 1935059.52 1499911.498 2335192.191 1481886.444 1458195.112 2385425.594 2145656.561 959374.9929 2112623.251 2743676.886 2104361.901 1796039.985 2104508.047 1447694.632 1809379.827 1949232.502 514500.2476 1932815.767 1876912.176 2417385.031 1987070.146 1900605.641 1183480.779 1672401.004 1163983.595 0 238613.1887 0 0 0 0 2332780.287 1196007.165 2433948.662 1956476.898 1283404.108 1859251.466 1847239.575 3283878.34 2998224.986 1247403.449 0 2156148.844 2591734.814 1080097.388 1817824.344 1816072.38 1898831.613 2200318.991 1886598.166 1745537.993 1670848.73 1618507.049 2070356.23 1765588.526 954861.8196 1224215.105 2422266.441 1587207.577 1161852.866 1189695.506 1706536.92 1539550.292 1755297.475 2528675.148 1885677.545 3103956.742 2016970.865 1866263.42 2504067.377 1490817.584 1969734.985 1522498.328 0 0 0 0 0 0 2103749.649 3173019.468 1988634.485 2220188.285 2325162.685 2070134.927 1356460.38 1460099.195 1855394.35 1281558.155 1617385.739 1906492.04 2777421.09 2403246.012 1548642.918 1451245.565 866182.7111 2124987.732 1009294.382 2112807.25 1518618.804 1702400.983 2118117.944 1369331.318 1670181.632 1666366.342 1228142.14 2413831.84 560621.1153 1337819.617 2695998.603 1235533.972 1506789.999 1469258.782 1731307.94 1955696.153 1617629.567 1326034.184 2338702.979 0 0 0 1047378.12 541.7473_25.1 - - - - - 541.7473 25.1 4 542.2972_293.3 0 0 0 0 0 0 0 0 662056.8499 0 0 195569.5755 0 0 0 0 0 275885.0334 0 202560.9923 244280.9599 0 197606.079 167603.4433 176150.4365 132703.8412 329548.6973 169166.6116 170373.5777 212887.292 237657.8304 0 185147.2143 186984.1578 234148.4875 277132.9031 253226.2983 186760.7373 0 0 0 516308.0271 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160874.4252 127463.1571 135390.0753 0 188232.3711 370523.5151 269096.1183 151580.0879 173283.7714 205881.8567 499323.9212 183376.7063 302624.3068 320401.2332 60804.16616 172631.0254 233623.3207 462301.0312 444455.4828 183601.4613 316602.3952 290312.5138 302715.4043 242292.1696 0 0 302335.2336 95410.46143 0 390753.3795 153380.0408 189670.5641 415463.0419 86662.9483 348049.4479 238405.5815 337217.2124 318116.3833 0 0 0 0 0 0 0 0 0 109590.421 59872.9922 146860.7123 260396.5912 435485.1393 140041.7455 0 254464.7147 137839.8775 0 254604.3938 162112.4843 134423.6664 237969.126 286895.0933 163320.4202 428240.4075 263783.8093 501463.8099 249027.1613 288884.0788 607335.1187 360528.4026 510824.8723 339199.3085 0 165743.5001 180004.2232 335451.3595 213789.2648 447722.598 321500.4293 362107.0007 132778.913 244067.7524 183599.3581 295338.4704 260720.6403 395687.3291 0 0 0 0 0 0 0 0 0 387248.0988 157181.8429 172149.7934 230823.5164 185353.7997 244651.2605 196064.3168 492334.4521 267345.7834 251162.2166 170618.2163 99014.94322 269253.2398 190811.066 330172.3016 275097.7846 728470.6051 671255.9723 0 362699.6077 178564.4414 231845.7857 399455.9954 0 0 120694.3579 166006.8249 114218.9144 217344.177 236860.0929 201252.0956 304960.322 171915.2341 244626.8546 289260.7804 373492.8416 421547.2407 518519.3047 0 0 542.2972_293.3 - - - - - 542.2972 293.3 4 542.3143_283.6 1123206.33 0 0 0 0 213625.2403 136242.2849 443332.4876 628184.6613 635145.932 425723.7452 413017.8181 957773.37 607905.8936 1082523.87 919790.7682 694174.0947 1705479.281 861246.9204 679818.9796 752627.0461 305438.3587 772202.8812 525815.2007 1019518.638 1143933.054 811412.8183 526665.8983 591335.7016 633715.3615 483929.1785 513887.2541 873038.2892 949833.6805 472899.4754 536104.6802 751053.3719 282874.5937 1163573.682 440781.3269 370460.7936 409794.9559 190504.2101 415773.6124 585571.0013 816710.4506 533309.2644 0 0 0 0 0 185232.7349 0 118955.0167 495702.9738 574388.8494 733620.2509 375972.9455 762389.2123 656810.8807 652955.2428 521995.7722 1243326.662 618194.9483 569759.0126 1030741.458 1489952.647 601155.8306 657615.4183 532453.2629 633837.3617 1017158.706 1913380.64 1507716.898 992334.151 402556.0217 435871.2948 466607.4031 1398243.975 576008.7866 407855.1828 529832.1483 365410.5802 955391.7168 792493.8261 151659.3955 507253.7817 1169099.079 556016.7012 282323.7192 325599.8271 1114054.174 895483.6291 569335.3943 633804.0266 0 0 0 0 189690.7594 182771.6875 176245.2512 468693.3919 409170.8892 472165.9578 623908.4683 425527.1121 577405.8289 348591.7451 487315.0871 849516.8394 540761.4683 414859.5872 584443.0389 1066306.547 225439.7025 465917.841 1382199.893 734821.054 1594955.184 1498916.188 706632.9507 306060.9789 317930.3855 1434276.915 630755.2674 953868.5898 531893.1175 449635.6281 579342.5992 670995.8914 644438.0941 441370.1292 834039.0081 869578.0824 570857.8498 482569.4093 694142.9715 510699.1385 778663.5009 1501942.261 0 0 0 0 0 0 140793.3625 183787.0904 282708.3334 498277.5401 474389.8867 554803.1536 929371.522 546568.9939 589846.5903 1093108.325 470575.6821 249917.3312 698874.7843 652328.7512 700810.2734 809516.8321 977711.8505 673859.0623 699758.4791 1925639.687 1728836.16 291793.358 417507.5863 191290.1038 709345.0869 357686.1367 614137.0901 557806.9755 521187.6987 442806.1893 1256616.798 596876.901 679069.6528 368384.0277 624687.3695 548527.1925 503800.3859 1562000.501 1797560.465 0 665990.9694 0 0 542.3143_283.6 C15683 Mycinamicin VII M+Na-2H Unique NA 542.3143 283.6 4 542.3238_279.8 0 0 0 0 0 0 106458.3544 0 105215.3134 96559.95812 113660.0831 133180.936 0 98061.17858 118635.7466 196923.4444 119052.8058 96861.53204 0 96375.09426 102087.7635 93934.50647 135668.4178 100786.455 105930.097 134085.7452 102558.8032 90561.63794 113476.7066 91028.30324 276934.2342 0 95210.09329 99293.72091 138994.9172 108963.5089 99988.03209 0 161769.2164 0 0 107104.0218 211890.8547 160004.1297 0 141100.4229 0 0 5238361.73 0 0 0 0 0 0 0 0 0 0 131643.5271 0 0 110763.5947 185551.3652 244120.8193 0 194397.0305 0 575385.6768 227094.8432 906986.4849 85106.61723 187853.7466 183951.5512 30133.72957 0 177556.0856 172455.1497 0 32461.60876 431682.2077 0 60403.39485 45395.18974 102115.0205 0 398070.9538 87972.01736 130708.3784 161576.2081 0 552573.081 317156.4782 263216.251 0 0 0 0 0 0 0 0 0 0 0 162773.0637 182899.158 0 124884.3755 45526.86257 0 0 1057362.406 393842.3146 0 0 122531.5343 166501.4641 92257.60132 0 985964.6287 224071.9395 199770.715 136046.8042 415280.9803 523016.4898 613540.7921 504551.823 0 0 112340.0887 0 169386.7954 532442.8745 156330.8529 551315.5093 8478.820872 0 52595.5609 0 409991.4485 385847.6938 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 594645.0301 0 0 0 0 0 1575256.648 75281.90712 0 388810.2141 1177498.216 0 397098.3308 0 0 439397.9853 0 0 0 0 0 0 1387498.525 0 0 0 213747.1075 307016.2036 1002669.855 0 0 0 0 542.3238_279.8 - - - - - 542.3238 279.8 4 542.333_225 153095853 187042119.1 166440435.1 169904188.2 16156125.59 0 0 0 16027763.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17456920.31 0 0 0 0 0 17282743.15 0 0 0 0 0 0 0 0 0 0 206016384.5 206529876.5 184394885.1 164785560.8 186782939.1 178057213.3 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 123269099.3 214417394.5 164942835.1 138972060.8 185423624.1 168452432 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179941150.3 113533313.6 92830973.23 125593230.2 184821066.6 165376735.6 10051115.66 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 148780966.8 209530677.1 85941900.44 42206071.2 542.333_225 C11296 N-Acetyl-leu-leu-leu-tyr-amide;NAc-L3Y-amide M-H2O-H Unique NA 542.333 225 4 542.4902_20 34509.28991 0 0 0 0 81505.48318 47300.28702 52456.71481 36305.36155 67591.90913 36735.57838 39767.59084 0 36809.23918 35804.57098 32894.49759 33328.74475 32585.27656 35051.8416 70267.88009 52503.02079 1799046.134 42483.69365 57400.99262 32423.03414 37179.00098 135758.5948 35803.02745 78256.00412 91661.06994 54832.72594 35596.02258 34560.74099 72880.56621 48137.05317 38374.5527 41146.47994 48846.39214 34477.30448 51619.43414 70197.90661 48363.95246 215180.3769 36090.29601 51738.45766 37645.23357 0 0 0 0 0 0 0 0 0 165888.5224 0 123590.5771 97984.44929 0 69697.23704 0 0 267515.2044 0 238458.5091 178251.0381 187846.2494 0 515175.3579 199258.5746 0 793802.627 0 203298.5082 0 118059.5118 60013.44358 225406.8248 0 335302.9397 158796.6407 0 219039.5446 686442.9124 0 0 0 166454.8572 0 73049.18311 0 0 403504.6486 0 0 0 0 0 0 0 0 86253.49669 0 0 99059.48792 668754.6334 128817.4225 0 0 145821.3342 0 0 78976.06398 61882.84148 241301.4629 79206.34279 67978.07258 0 0 80851.9027 928197.0078 87883.49723 90702.85669 0 0 61206.94206 0 0 0 121656.6851 0 0 135042.73 209163.5658 0 81086.22695 92734.2892 97687.77308 85279.79076 0 0 0 0 0 0 0 0 73845.54964 0 0 0 101091.8089 41560.93581 653550.5226 92418.40408 202348.0045 0 0 0 669225.6769 201553.6194 0 310740.5354 0 0 110279.7587 98495.69612 0 0 320202.9911 22860.06064 693651.7871 0 0 0 0 0 0 0 0 0 72077.05806 0 0 107324.203 0 0 0 0 0 542.4902_20 - - - - - 542.4902 20 4 542.6141_33 0 1436392.225 1309915.429 1402860.343 0 242679.2714 376502.8929 444154.8022 198457.5842 574687.1112 461030.6569 494644.9569 656742.7547 0 0 445690.9604 201356.1998 0 541135.2825 542854.1452 518320.3548 243233.0641 202024.4078 0 587415.3386 251447.7013 0 340515.2353 535560.5103 284534.527 391540.8984 521399.3201 534097.2122 407323.0195 505672.3289 433836.3624 703822.8875 427689.2362 275348.6056 499237.3635 255818.2031 348844.842 255090.4325 347241.9184 164455.9895 36105.19138 1600131.315 1603668.496 1765023.979 977872.852 0 0 231807.5392 34465.31044 877171.7426 619854.6392 351320.8385 151804.299 249663.9291 362355.8567 446558.0317 305012.9933 827482.752 810311.5116 391349.3134 75617.25324 0 435139.5725 695119.5119 0 358342.5709 0 86274.20157 105689.8089 273524.8355 644967.2163 239194.7314 106944.5153 115765.9913 516705.9999 156959.7343 227158.143 357698.7544 690842.8148 420111.1177 683517.272 209906.1046 776014.801 240409.5058 291148.4053 110508.2739 653681.2728 901477.9729 0 0 0 0 0 0 0 259079.0889 84818.6814 496844.3741 377170.6221 340455.3028 360467.5295 457458.0214 335668.0079 383294.2547 378530.5627 718944.2759 239258.9697 329669.5736 298042.0251 412084.5228 409536.4299 120672.1849 241269.3257 294915.352 231540.1878 0 73563.97175 160497.1421 430028.9254 437032.6404 798118.8473 230363.1188 615051.8697 626838.5694 917913.0771 0 382871.4539 701759.6831 148805.2647 571124.719 361602.5238 556591.2511 361634.5417 312158.2338 307451.5995 461286.2154 611640.7296 1972230.166 2125456.236 783433.7048 1556376.119 1639340.269 916679.0317 150786.6163 164895.6599 420321.2912 166919.075 323645.2596 124643.7094 309023.5782 422008.8961 313427.3082 400634.5828 479975.1675 378701.0284 272813.2962 634560.986 191469.0586 329711.0806 222729.9374 553042.4279 162935.6608 242073.6091 175889.0571 472681.5819 620071.446 284173.0319 373935.3843 407289.8783 352613.1313 505686.1077 398021.6932 514319.0998 380046.1865 349258.716 416128.8989 285940.5705 339678.3173 280730.8665 261292.8082 414486.5701 400381.656 1389016.534 1298982.377 0 209855.0001 542.6141_33 - - - - - 542.6141 33 4 542.6204_37 4503871.566 0 0 0 2502352.641 3310433.595 1940448.098 2451258.333 3731482.308 3533544.518 3136363.499 1966669.456 2204729.084 2576789.925 2447797.133 2731192.186 2029843.467 1772450.081 3752014.989 1893395.992 3364002.004 4382127.383 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32946566.98 25055308.18 24395213.53 19224164.74 24477983.41 29181328.31 28772383.23 26031850.72 33297907.21 23685522.4 31744439.33 29292102.46 28362495.06 27881355.37 23831366.45 32363519.1 29834359.04 31419294.12 32406217.53 26973033.83 30890471.27 34119449.52 27521276.26 28918598.55 30473979.06 32465454.42 30179616.91 36574536.33 31561594.19 27348759.12 32029470.5 27121365.09 29154808.05 7947686.607 7374046.627 0 0 5767741.02 6582208.615 22962210.17 22781231.23 31103369.08 26521827.23 28362342.47 29543313.22 31309127 26924991.01 28827197.74 29719590.14 31470160.66 31107884.73 32413653.25 29188147.77 29066522.33 25501636.94 28045895.45 30600261.59 29800136.77 33552706.91 26315362.08 23692575.9 32082511.17 30355366.43 29230490.91 27326818.37 28655489.48 29188847.76 33396286.37 31802863.71 29334680.62 31158373.18 30213360.11 23774620.28 31343930.66 33552115.91 32352793.12 33348651.87 30643296.49 27176191.3 26290207.41 28140562.27 5574512.027 5386618.852 0 3168473.71 8944446.157 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88292.69716 0 174190.2591 0 0 0 0 0 0 298061.1311 104313.2481 123461.6596 0 0 35096.10023 99683.5616 66622.24456 0 142533.6992 116273.9965 192987.8399 0 91053.04878 154421.9426 0 0 86550.48777 90132.55742 94330.75852 87446.97191 160729.395 63730.74483 114411.7456 88201.66849 0 130370.0979 45925.93164 0 85756.31624 91835.29726 0 67863.85255 56637.82156 25093.30929 56445.76385 98401.02856 131828.4153 111658.4888 0 0 136596.3447 0 0 0 0 0 0 54630.42882 0 118326.0739 105225.743 21245.50927 58200.01573 74961.339 116105.4691 115414.5357 0 0 0 61918.82162 0 181439.6942 0 151971.0659 0 97739.86489 77847.41808 95245.75085 97673.91858 105844.0117 134386.563 0 0 0 257330.9859 0 0 0 0 0 95315.76355 71728.37882 0 0 0 0 93851.86164 0 0 0 0 0 0 0 0 0 0 0 92274.50324 111897.4225 103996.8837 77334.17058 0 166001.5118 0 0 71056.84658 163132.8272 0 0 0 0 97565.58605 0 0 126988.239 0 0 97688.70915 0 0 0 0 56772.89129 0 0 0 42737.27614 0 45832.94277 0 153034.2199 91403.56781 0 0 0 0 0 542.8403_135.1 - - - - - 542.8403 135.1 4 542.9225_43 0 0 0 0 0 0 665167.5659 0 2158232.945 1307090.758 0 0 0 0 0 1324236.04 0 540383.1924 0 0 478825.2482 1313758.931 919038.435 0 0 0 2467533.829 0 0 0 1815971.578 0 998896.6602 0 1044711.145 1158874.006 1424787.818 1298036.463 1651597.071 0 2505048.333 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1749404.692 0 0 354373.0108 1105482.69 2512643.987 1095593.588 0 1872524.331 0 1100219.592 1025351.563 0 741549.1772 0 0 0 105845.2788 2009319.822 1140469.122 0 0 1287677.022 0 0 0 1938056.022 0 0 2494835.979 1699249.888 1285713.179 2680561.761 0 0 0 0 0 0 0 0 0 0 0 0 1252786.856 0 3287678.053 1993384.361 2585672.49 1258352.895 0 939634.1024 0 0 2034418.78 0 1105555.652 1539354.201 0 0 2305283.766 0 0 0 2783524.287 290077.9579 0 653016.8092 967222.0475 964419.9406 1984902.761 0 1729657.72 1409648.831 1570872.017 1547058.389 0 2196282.733 0 1445470.418 636351.1587 1571857.428 0 0 0 0 0 0 0 0 0 0 0 0 965524.6924 0 0 1902772.837 593812.5739 2812448.812 0 1406761.362 0 994824.2876 0 739184.1427 908022.9973 0 592086.4891 0 0 1289484.479 0 2530175.84 1224916.463 0 0 0 0 1945633.351 2254845.5 492595.8431 2415783.616 950371.1424 1029788.657 2088342.939 1370990.911 0 0 0 0 0 0 542.9225_43 - - - - - 542.9225 43 4 543.0295_48.1 867173.0816 0 0 0 0 0 0 36851.64419 0 0 97981.795 108000.3985 0 0 48264.71046 0 0 0 0 150447.5847 120998.5677 0 1053293.059 128276.6032 0 0 0 0 0 731782.0927 0 239300.4131 0 0 0 0 0 0 0 139720.1254 0 0 159941.5791 124249.6793 47941.78469 0 0 0 422579.9688 917503.085 0 0 0 0 0 131234.4166 123332.6912 0 0 485830.6263 0 0 0 0 0 0 93389.19585 0 0 200666.1378 0 195000.5023 0 0 291290.8037 0 0 122370.2035 173343.0717 0 236513.5225 229706.1625 273667.6611 0 0 180795.6118 0 0 0 0 0 0 0 0 0 0 692702.8237 479944.0282 0 0 0 0 0 0 0 0 0 0 0 0 0 24344.07346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 394104.6382 0 291505.6479 0 235528.5121 0 0 0 0 0 573320.4215 287034.8561 0 0 11940.74784 417884.2795 184637.5551 52135.40334 0 27730.3806 15593.51706 0 0 0 0 0 163840.2057 0 102610.0056 0 0 0 0 0 0 0 46829.16648 0 0 227445.8516 71639.46104 159558.3115 0 0 0 177307.177 0 0 0 67857.17044 0 0 0 0 0 467548.3381 1368114.377 543.0295_48.1 C12048 Griseorhodin A M+Cl Unique NA 543.0295 48.1 4 543.0924_46 0 0 0 0 0 0 0 0 123120.8596 95107.75295 0 0 0 0 0 73590.85035 0 0 0 0 0 112696.1413 142002.0079 0 0 0 147005.5998 0 0 0 380356.9892 0 138226.0573 0 134852.4469 88942.41358 198799.1018 244813.1699 16316.52986 0 307903.3598 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151639.4171 203491.2395 26092.81836 0 0 66793.79943 0 384460.0821 0 0 0 0 0 0 0 204558.87 164021.4382 0 0 195485.2267 0 0 0 262142.8224 0 0 467392.3551 179413.618 137701.5495 190065.6035 0 0 0 0 0 0 0 0 0 0 0 0 60434.14911 0 93129.14902 220488.563 515561.5443 0 0 0 0 0 98015.33201 0 29981.14882 31832.37155 0 0 111189.8855 0 0 0 98623.20718 0 0 74737.79761 92800.92587 0 173798.0837 0 156986.2143 0 125550.3843 171991.3846 0 82345.80421 0 137155.9429 140041.5101 390411.3813 0 0 0 0 0 0 0 0 0 0 0 0 70346.35454 0 0 0 0 84474.68449 0 67227.55006 0 333132.3126 0 0 68290.94707 0 150678.6691 0 0 101739.4865 0 145539.5536 0 0 0 0 0 550732.4927 456814.8874 0 169606.3719 109364.4776 95250.71146 0 135148.632 0 0 0 0 0 0 543.0924_46 C15077 1-Phenyl-3-(phenylsulfonyl)-2-propen-1-one;3-(Phenylsulfonyl)acrylophenone 2M-H Unique NA 543.0924 46 4 543.0993_43.1 0 0 0 0 0 0 1815218.962 0 12602085.17 5765297.257 0 0 0 0 0 6951168.809 0 1500083.268 0 0 1438763.059 8138808.973 3249168.812 0 0 0 6733851.34 1511204.194 0 0 13803056.57 0 4511085.213 0 4867393.025 6646200.353 9977295.401 6360608.122 9699622.974 0 22208480.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8514384.961 0 0 1362929.202 5182830.896 13438531.54 7297174.086 0 8500217.588 0 6933864.2 5010276.5 0 3594856.386 0 0 0 1088259.493 7810057.97 5192170.66 0 0 10241725.89 0 0 0 9658631.845 0 0 20811770.05 11196042.26 7048431.411 11626324.99 0 0 0 0 0 0 0 0 0 0 0 0 6290048.907 0 12755574.93 14406008.96 17215989.34 5928010.623 0 3406188.847 0 0 6090115.587 0 5467232.508 7046797.867 0 0 19094245.25 0 0 0 16571659.57 305062.992 0 2980774.766 4185813.253 4663472.011 14547252.65 0 6375165.232 5581018.983 7712990.248 7898376.186 0 11653097.23 0 7560371.84 2044211.182 9074400.174 0 0 0 0 0 0 0 0 0 0 0 0 4011002.623 0 0 14038123.48 0 4040794.166 0 8237907.117 0 4236396.989 0 2749825.292 3634124.968 0 1733168.225 0 0 7018616.507 0 11047955.54 8555069.42 0 1921047.741 0 0 18993587.62 22516170.81 1366033.571 6440597.749 5540809.519 4944237.483 6346292.139 7310871.873 0 0 0 0 0 0 543.0993_43.1 C15077 1-Phenyl-3-(phenylsulfonyl)-2-propen-1-one;3-(Phenylsulfonyl)acrylophenone 2M-H Unique NA 543.0993 43.1 4 543.1554_19.7 0 0 0 0 266613.3842 306557.9531 0 0 0 0 0 719649.5299 0 0 0 0 0 0 0 0 0 0 0 0 262272.5646 302726.8565 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11022.06788 227079.4729 258840.9014 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 475451.7319 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 99100.06653 99463.13265 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274226.9075 199349.944 0 0 0 0 0 0 0 0 0 0 0 0 0 197178.5755 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245672.3483 234028.0535 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136344.5394 0 182321.2452 0 0 159406.4315 0 0 0 0 0 0 0 0 0 221787.6579 0 0 0 0 0 0 0 0 0 250768.1353 354215.1576 0 0 0 0 543.1554_19.7 C12384 Premithramycin A1 M-H Unique NA 543.1554 19.7 3 543.2268_271.3 7138728.052 0 0 0 0 9294642.82 8028212.625 7107022.57 7602523.319 8602474.164 9345278.731 11668285.58 11505859.07 11389381.32 14029200.29 7525679.217 10444432.18 9588028.733 9242214.929 6386968.861 11908708.31 6440660.156 12706802.37 10907087.31 7093661.381 7710708.846 9402105.032 13130942.4 9467288.791 14795673.77 10358918.85 8998600.594 10605262.4 10890981.56 9937100.334 9996043.819 8643284.882 14243709.34 10883894.22 14393392.44 13820124.74 13407710.29 12884611.32 12933658.62 12867114.57 15326343.57 0 0 0 0 0 0 0 0 0 2050847.284 1324291.228 8141403.919 8249897.23 0 8588732.466 6769186.975 2675471.252 13928847.77 15626368.53 17650578.48 14357039.73 11862680.69 14495505.26 12354906.26 14498939.77 12852107.5 10681145.52 11442383.93 13942900.58 12124305.25 11529494.51 14240648.54 13512135.41 12289668.21 12302895.04 12862423.88 12089305.46 13856054.97 13099786.32 14006545.57 15487615.01 14990923.39 15046723.5 14585432.08 17931752.35 17251876.43 9822125.763 9345115.135 1690428.583 1395127.495 0 0 0 0 0 0 0 6001728.637 7486659.792 10706491.6 11594460.25 11661940.47 11765026.69 12598415.63 11700101.33 13831364.99 8986664.396 11617962.92 14329221.31 13886823.15 15555069.99 13249939.12 13363077.05 13586767.34 13260165.32 10875165.95 14656706.27 15560903.16 13507545.88 11863500.07 15142684.31 13956570.29 10904226.58 13021431.17 13481538.52 16862537.73 14910155.52 17780442.08 13501623.6 15887176.4 14692747 17767018.83 14359828.78 16564026.14 10666496.32 10231955.98 1241456.958 1385858.019 0 0 0 0 675370.2593 405158.3632 2728082.102 6225324.063 6873124.538 9351723.511 9991668.615 10275231.6 11121469.93 8850800.238 10533963.12 10675204.57 9812355.046 9015609.597 11041164.13 11605433.92 12115286.26 12904139.32 14956995.01 9427278.997 11532114.45 16053036.19 16226035.61 16953069.59 22887777.96 17865177.93 13729876.99 14451286.01 17593613.66 19938799.75 10260222.05 18911653.01 17722153.79 18889864.79 17059313.76 17844880.72 14711427.12 10907907.1 13131990.31 2129118.327 2127094.167 3367872.162 201810.7507 543.2268_271.3 C11700 10-Deacetylbaccatin III M-H Unique NA 543.2268 271.3 3 543.2811_286.2 571683.8446 0 0 0 0 0 1284749.992 1851738.097 1346452.434 1701674.054 2194489.305 3517943.523 2204250.493 2078054.56 2136021.966 1488574.411 1878106.875 2200227.072 2489221.896 3746098.067 2923343.291 1273895.136 2290804.947 2157754.629 2666880.105 2498415.294 1193570.399 2599690.362 1342932.938 2022502.005 1010338.075 1869526.17 1132441.733 1986636.476 3668740.005 1855296.51 3884017.005 1770788.692 1993305.257 1802813.411 1379200.61 2083325.322 4138180.095 1541174.261 1488228.149 2438900.189 1062092.228 203980.8368 0 0 0 0 0 0 324363.075 480480.0817 889730.415 1605626.009 3204337.999 2711091.112 1582716.378 2152997.038 1340761.81 2465234.182 1655465.942 1144622.12 3448280.681 2900017.629 1869976.904 897801.1802 3371216.235 1112687.73 2169859.072 3395573.132 898591.1675 2718612.267 1097999.1 647180.5391 3679052.736 2032023.823 1607240.412 1375953.176 1301043.98 1652948.249 2771113.242 4990917.973 2113310.507 5327280.401 3009967.956 2415985.8 2064024.567 1935898.273 5819399.271 3047765.904 999605.6239 293475.3243 123102.553 335489.765 314667.1106 291793.2676 388671.1223 370287.6191 1169054.794 661771.7384 826513.9967 1049477.138 969978.4139 3409739.443 1011919.11 1489771.128 1170231.5 2967777.67 1056876.343 1669059.99 2135833.425 934716.8277 3487533.924 4209925.445 1129974.824 1561010.692 4802060.369 3284058.64 1057952.213 3832041.595 1651609.933 1120794.751 6884622.906 4062269.208 3394906.282 1198018.682 1296117.394 1103186.034 1168443.226 1335941.956 1527956.961 1311518.541 2134985.433 2098940.231 1331898.542 1340836.779 8259759.821 3566659.213 1810786.266 1524806.545 1286619.146 154653.8292 0 0 122155.7973 0 385808.6693 671458.5141 1629668.862 1017484.798 974593.8846 1842100.947 3360603.918 810303.4643 2224159.461 740528.7763 3100450.033 673245.3772 2905316.35 3725434.893 1652530.036 1920985.337 2417050.984 5913230.681 6385113.554 1135632.343 4179632.715 1263469.561 3918489.401 1199790.669 4254709.308 1767985.216 1168678.347 4746396.709 2073302.07 3269398.61 1275946.6 3541514.224 2308085.998 1330747.867 1271162.882 6890057.268 5210243.016 418493.4925 295997.376 1018928.86 155517.476 543.2811_286.2 - - - - - 543.2811 286.2 4 543.3143_192 0 0 0 0 153716.2165 106195.3087 238909.4711 105610.4038 107578.8672 101851.7946 142398.7136 131749.0304 129755.0101 131217.2723 113019.0053 102865.6491 162038.3326 144580.9258 139382.1262 148618.0473 165877.388 91169.8748 177499.3957 169164.3559 225651.2399 198241.4471 99243.537 180946.53 152027.8627 185248.9497 137865.846 208758.1182 95243.8796 192785.3359 183713.7922 163312.1125 169583.7217 108369.9699 39692.43689 172079.2965 78104.04652 0 181641.7943 142330.7554 275504.2163 115396.9602 0 0 0 0 0 0 0 0 132940.2923 86144.4042 59478.67107 58479.69048 99329.12056 155390.8147 115756.608 77365.4707 99766.82721 125404.4283 159503.3428 174032.506 120965.1431 126479.1156 215558.0754 202047.4721 172544.4775 186290.4677 240298.0733 171858.3309 164693.1688 89913.6415 211355.9175 188251.0107 182875.8337 99407.43785 94088.38834 118765.7324 177008.5632 150636.5199 168380.608 133283.5831 128073.3076 171309.6748 141299.7932 268690.2677 131091.134 135422.9505 229311.8974 105722.8574 0 0 0 272747.1677 0 0 0 169104.5315 0 222427.4122 166718.3935 127752.2723 209798.0868 147367.3009 143437.4777 144195.8475 130036.4719 162468.146 165897.3672 401058.9002 109582.2369 138355.8153 121709.9864 144247.466 81405.68011 155151.3053 148251.6329 171585.7904 134779.53 127967.8364 106555.5751 88445.76126 144912.3382 118837.8554 106181.0975 142915.4491 141442.5364 135067.1652 124069.5036 131664.8894 141789.0946 128413.2488 156963.4716 116222.1936 158856.1498 170698.5367 229035.5537 152688.8757 0 0 0 0 0 0 151566.2912 87554.89289 0 216646.2702 141774.7092 170811.1528 281880.4372 134664.5002 230594.4197 156148.9897 132693.2372 67570.97034 186352.5772 133114.1636 189819.5279 120677.3158 227633.947 182231.7918 150892.2884 186104.0549 247248.0138 150585.5391 130942.1961 97875.72328 78843.27669 55432.73957 0 119108.4377 86305.28781 132049.8117 115782.0127 99191.19977 0 73881.93953 163634.9097 158734.5646 151337.4491 133888.6813 205579.5478 0 0 0 0 543.3143_192 C19902 Contignasterol M+Cl Unique NA 543.3143 192 4 543.316_285.7 0 0 0 0 0 244983.0864 98376.41791 213053.6575 108212.9761 67945.39584 184635.7047 203781.3252 231126.5852 188474.2104 73698.06535 130297.4387 135603.3741 176159.0414 198985.1844 171901.2385 17092.49658 185760.1736 220359.3863 165731.2631 224497.9274 381148.7007 56204.63083 226241.4958 316959.7155 190096.0831 129892.9662 35619.90258 96761.1832 104009.8256 90491.85984 200952.2305 163014.5711 56433.41887 3777.209617 209451.9054 194826.7295 0 80003.4549 165238.0633 293219.7479 55662.08898 0 0 0 0 0 0 0 0 56571.0227 98869.39173 109402.6505 105114.1336 136379.6284 138274.6438 66952.9513 188151.2673 81823.51401 383282.7379 318480.8921 303373.1701 137714.9479 206904.9175 271863.0626 231188.218 118512.7279 116908.1762 174100.598 145210.9872 127508.5172 28204.74334 199946.8909 35812.81215 63535.14768 63408.21101 86244.16248 49927.17565 228885.7405 88813.83944 200930.3113 102386.8022 41723.72418 190446.5171 211885.2618 86512.0395 71003.1796 166249.9491 106241.4306 257485.3394 0 0 0 45213.48094 0 0 0 66100.59861 0 63149.89717 115078.6654 70712.37057 93066.12732 203049.5648 242582.9816 63195.84528 169272.768 122087.1402 108233.6301 178861.7382 62151.68213 128919.8404 115597.8174 258021.0848 116841.9627 378607.4347 217487.1402 258505.5445 112583.282 90264.83434 96552.17053 67871.29701 244546.2612 55450.96711 95958.23721 115052.4534 117688.7649 101902.0419 66235.20499 79774.17098 162606.8996 134025.0149 100523.7527 91360.49638 225603.9205 54850.24951 351557.565 280183.8023 0 0 0 0 0 0 39273.2671 15651.6947 0 117081.0275 67314.61879 153031.2854 119360.4884 103787.2076 167054.8145 154738.9991 120540.6504 107592.987 131774.0435 138045.1715 92104.33296 67761.42907 145465.8646 198548.1398 93961.75242 319394.2932 305869.5403 129739.2355 111869.3741 112206.1817 96633.38649 111001.2509 0 33349.50986 114583.9894 88666.68638 300227.8321 95036.28258 0 136846.4329 103925.3788 97993.24386 66064.39992 360682.7197 489051.7983 0 0 0 0 543.316_285.7 - - - - - 543.316 285.7 4 543.3352_228.2 20860598.83 24248320.13 21489816.7 21434679.12 0 0 0 0 0 0 70897.89306 80868.03565 166735.073 0 0 0 0 0 75063.65085 0 54046.69827 0 0 96894.85423 0 0 0 99969.17841 0 169647.5315 0 0 0 31759.00817 113560.8386 85093.9833 159730.1253 0 0 0 0 0 0 0 0 0 29725401.98 27925953.54 26862653.35 22934802.24 26915040.04 26886265.88 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 22615369.88 19717759.6 23168394.1 24370254.23 27631531.5 27181553.03 0 0 0 541722.7763 0 0 0 493976.0236 479483.9629 544459.3944 0 0 0 0 480606.7229 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 904061.6215 479871.2422 0 0 0 0 612391.3298 0 0 0 25549054.98 15514982.83 23376088.49 26917050.06 10162902.7 24186823.04 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 20594081.61 23404497.49 11640294.86 7821562.619 543.3352_228.2 C03916;C04507;C09065;C19772 1-Oleoylglycerophosphocholine;1-Oleoyl-sn-glycero-3-phosphocholine;alpha-D-Galactosyl-diphosphoundecaprenol;Baliospermin;alpha-D-Glucopyranosyl-diphospho-ditransoctacis-undecaprenol M+Na-2H;M-2H;M-H2O-H;M-2H Multiple NA;NA;NA;NA 543.3352 228.2 4;4;4;4 543.3352_82.4 66878.61336 31267.7416 60358.2402 94208.36271 0 0 0 0 77641.53011 0 39354.83943 74419.0015 70635.61758 0 0 0 0 0 52894.79285 0 48366.56478 0 0 196557.4807 0 0 94003.251 180784.4285 0 708226.0343 53455.9349 93887.98319 0 52721.89113 60761.3908 732890.6695 62564.95928 0 0 87157.71939 0 0 0 0 0 0 17613.38058 279523.8289 15029.03039 0 0 440618.3859 0 0 151099.2108 0 0 252761.2475 74153.21936 0 0 46339.82329 75988.72733 0 348790.1355 164016.0338 0 0 0 0 319829.4093 203935.4877 0 0 92118.5151 188776.1224 223694.8172 0 38233.63873 0 0 0 338710.4404 53730.30288 0 0 0 0 0 0 0 80402.97534 0 0 0 0 0 0 0 232156.8972 0 0 0 161444.3758 0 0 33234.14066 521684.4842 575263.7623 40334.90403 23540.60492 0 0 157133.7955 185403.6804 36965.20335 33095.61856 357157.0331 106577.2436 84225.33072 0 0 0 160464.3486 0 0 0 107361.533 220404.6018 0 0 108121.7316 416228.6791 447563.7837 0 0 0 102702.9745 217365.4804 251509.5054 0 0 0 0 143542.9036 58809.16228 0 0 0 0 0 0 0 0 74988.5894 0 392974.3719 885890.2549 166727.0158 0 0 44039.71673 0 0 266253.5782 116910.8524 161804.0797 0 0 102439.5864 0 137233.5738 106453.1173 88910.00717 0 220282.3171 109351.2358 271042.2911 90423.84189 0 0 136081.6322 45687.34997 0 0 0 0 0 0 0 43219.9353 543.3352_82.4 C03916;C04507;C09065;C19772 1-Oleoylglycerophosphocholine;1-Oleoyl-sn-glycero-3-phosphocholine;alpha-D-Galactosyl-diphosphoundecaprenol;Baliospermin;alpha-D-Glucopyranosyl-diphospho-ditransoctacis-undecaprenol M+Na-2H;M-2H;M-H2O-H;M-2H Multiple NA;NA;NA;NA 543.3352 82.4 4;4;4;4 543.4886_20 21298.28999 0 0 0 0 64985.79011 120236.4678 648792.1061 26697.62116 407547.9457 48115.67179 27083.70287 17721.68051 73077.59755 95480.12592 52550.41057 21573.31967 106352.8229 69988.63801 37158.53851 188878.8573 26588.71064 28558.27798 39006.95819 0 54974.58759 67945.34191 105924.5231 87317.34308 522771.6125 68888.82524 66271.9133 119449.6198 60942.63974 65627.62799 17328.86838 114889.4504 94486.47032 83295.6077 12517.22576 89778.84337 24264.26629 225953.714 75361.04748 0 66011.87412 0 0 0 743429.5601 112507.5385 0 27375.70377 38499.43453 55688.8453 48624.76711 91114.23966 79163.46251 53952.24979 24704.89489 236393.7231 313512.987 33391.76676 66856.13518 60608.71843 69842.09864 87303.53757 62595.99525 54598.13639 65120.11662 41224.6202 206216.1934 196292.5021 58224.50551 78888.8381 50939.747 78675.65802 76302.69546 81322.37957 40437.3828 105411.1516 77482.83038 23586.92548 79802.4258 82653.96177 27892.64383 84655.37367 87857.97886 97805.32483 41997.43404 120651.0752 46306.32557 61938.28134 29147.20427 74334.16927 123356.3564 0 0 9849.494374 0 75960.06359 46762.67454 54324.02197 28143.89726 76369.54541 74304.80226 84821.75022 102570.9825 132202.2915 3396.106422 47769.47126 58709.25679 18026.20118 60576.78941 325388.765 66086.74944 89640.62089 74353.67865 64133.11482 196062.4158 44541.0723 52170.051 55722.68227 50565.93938 645321.9375 162798.3409 54039.2886 81823.24077 590965.1445 356106.1528 76527.257 41934.42643 94139.80589 96275.5903 81858.7614 84442.95823 383267.7836 42929.28822 97170.42599 153774.1119 49238.03617 11629.07791 17052.36761 0 0 315252.5638 22891.07531 0 92233.90581 37451.07756 65500.96033 30702.08248 72506.291 37326.9646 105379.6549 564400.1744 109970.0717 42846.46562 83810.44347 58747.73412 116339.3234 27560.12045 74992.78143 126708.3975 107837.7616 140950.5366 51547.77176 266173.6431 73626.12844 27153.22737 31655.31941 74297.81935 58302.76093 42841.8819 40273.58974 247659.6556 99910.5748 21149.96786 73707.40128 45203.55418 23575.81218 139108.7636 75036.15045 43533.67065 51661.30691 56415.32712 27951.85199 0 756038.5263 0 40788.72907 543.4886_20 C05413;C05421 all-trans-Phytoene;15-cis-Phytoene;Phytoene M-H;M-H Multiple InChIKey=YVLPJIGOMTXXLP-KEKOKYSKSA-N;NA 543.4886 20 3;3 543.6158_35.5 1331083.242 0 0 0 701356.7242 1062594.079 634780.4596 1307900.316 1347364.351 1141954.688 1300646.394 689316.8099 1246535.928 1214851.227 1178258.73 1538520.196 1030229.468 803807.0958 2058098.886 431356.7136 1527029.707 1876970.421 368673.0094 789882.8167 3200244.78 2235942.371 1039154.524 1437600.347 922562.0123 377472.9328 956007.5367 1254954.668 1423497.555 2045221.669 1266099.125 953633.6361 352147.4213 634049.3388 561670.6884 1048245.652 1053064.337 1280853.185 1823963.146 1529347.768 1377780.657 1084242.721 0 0 0 0 0 0 611421.3807 758854.0736 1450151.381 761569.9129 774873.0217 1055104.402 980590.4189 782340.0035 1831096.262 937660.7909 1878400.959 1772937.667 1108641.567 619269.1655 774762.2263 812760.5566 2116211.65 829014.6072 869734.1815 1368480.282 292938.5517 370880.8882 1528085.16 2773636.631 1334346.731 572605.5962 770903.7527 1452663.645 611691.6134 520731.2637 1450945.865 1447046.857 1453455.877 1110577.335 1225921.238 1490838.527 982184.7922 1123324.214 609922.94 1459730.682 1792050.33 1619741.359 0 0 0 0 0 0 513185.1715 444079.8518 0 1766665.359 1200263.633 839771.0585 1014451.933 1044305.954 1388356.267 1037924.782 1869943.079 405110.5407 1477476.729 1042074.782 713084.0232 1066379.509 816525.1136 1322711.158 1231943.216 850742.8941 369724.1253 417810.291 928327.8588 689927.2751 1623890.659 3165727.913 890280.8741 2364668.114 2681649.85 1672844.382 1129429.772 875322.4098 1737988.423 0 2326430.53 721325.81 807114.6919 806450.8797 1174726.112 1010422.114 1287797.643 1334741.463 0 0 0 0 0 0 464724.8111 270808.4916 1018816.281 405978.4973 1087743.439 303156.6186 944494.9057 1255274.707 1123957.04 365813.5378 653485.0321 1311921.735 1105592.418 2341982.155 0 984633.5947 593707.4313 1833949.002 800302.6539 435420.025 358476.311 1642322.935 1704388.767 1037132.235 610395.2859 1818440.29 1449166.44 1364589.787 2086584.691 1174043.843 1595614.759 1163290.436 992689.2197 992520.1452 1298765.584 2657122.866 1319546.591 1318723.447 1655904.466 0 0 0 2217447.339 543.6158_35.5 - - - - - 543.6158 35.5 4 543.7245_31.9 1597112.209 1015538.134 200460.5373 2206092.758 0 950190.324 1755247.268 2420954.991 1664689.612 1416202.089 1543991.2 1183214.892 1377825.517 1366203.004 1744018.213 1730948.439 1893597.683 2189688.29 2276590.949 2334756.043 1249430.707 2292935.658 1686971.794 1252869.935 1561408.046 1400379.523 2072601.156 1934783.459 2562066.309 3007736.033 2868901.904 2057200.604 1188494.84 1379560.82 2018564.899 1929065.631 1788910.105 2905487.117 2088102.187 1823318.256 2507222.336 1215520.372 1761139.26 1613766.466 1960010.579 0 825755.6508 0 0 0 1068644.183 0 2847961.027 2292662.608 1406803.811 2851733.45 1686519.22 2220249.673 2012760.857 2112067.456 2072114.301 2160099.395 1350582.651 1881123.81 2440180.97 1696586.182 2375862.457 1583014.091 2378376.755 1641276.855 2944207.663 1907434.996 1986847.111 1377297.141 2338120.959 2942891.875 2412011.915 2312219.592 1378456.233 2151986.404 3253615.431 2473247.335 1916254.257 1330722.7 2373045.845 1411405.972 2530055.859 2050895.235 2152356.48 2005006.866 2229569.969 2039549.949 1398285.562 1067950.617 954981.8528 0 0 1060777.258 1576318.773 376082.4471 2468142.512 2120605.091 1471606.616 2736305.536 1372029.662 1671889.276 1916300.224 2642127.619 2806214.436 1475359.29 1556166.167 2637182.497 1221359.143 2252596.383 2273161.334 2805583.85 2264505.777 2738327.032 1911302.468 1596574.633 1898337.404 2229824.883 2089369.791 1776029.849 1901402.166 1537009.222 2594159.495 1655128.291 720980.5248 1747460.712 2322550.54 2720173.796 1477340.222 3183981.102 1485697.751 1571154.404 2706812.142 2353787.516 2152007.34 1607934.235 922506.2541 964973.4286 283664.8749 460783.8045 314149.5726 572220.1709 953650.8884 605492.2086 2343475.804 2428270.562 1944692.37 3164889.78 2404656.559 2299390.515 1137325.802 1225118.391 1452741.435 1710603.591 1654213.701 2524703.449 1166112.199 2498855.641 2783580.444 2356535.417 2869206.197 1658442.089 1796089.288 2330544.978 1776044.608 1816525.158 1643567.872 1559017.81 2385491.169 2254555.366 2187859.966 1931720.332 1584760.656 1067337.327 1694965.508 1704633.362 1330267.882 1514553.566 1290778.024 3180443.346 2083806.128 1132730.693 1848261.093 1017488.19 1420492.285 667181.3483 1812862.787 543.7245_31.9 - - - - - 543.7245 31.9 4 544.1016_43.1 0 0 0 0 0 0 0 0 2742879.594 855177.8703 0 0 0 0 0 1187374.07 0 0 0 0 0 1506981.404 463895.5918 0 0 0 1265859.224 0 0 0 3216250.957 0 732261.4616 0 678614.1002 1216693.865 2133433.112 1028598.784 2167444.202 0 5400466.315 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1937833.979 0 0 157251.6866 993082.8518 3365218.022 1462906.639 0 1890526.661 0 1364696.221 899066.0448 0 609700.8848 0 0 0 63649.10052 1667295.612 1074967.547 0 0 2413841.212 0 0 0 2037346.565 0 0 5146714.426 2553438.992 1582636.17 2912591.466 0 0 0 0 0 0 0 0 0 0 0 0 1465585.227 0 3037176.698 3347333.279 4817353.813 1336259.832 0 708069.3644 0 0 1261882.163 0 1395071.132 1665251.98 0 0 4614964.087 0 0 0 4049950.924 15469.72705 0 563263.8327 955047.2815 939980.0788 3416274.525 0 1405130.351 1242577.896 1764553.14 1926594.731 0 2658263.849 0 1703342.85 410051.0908 2287511.755 0 0 0 0 0 0 0 0 0 0 0 0 957200.541 0 0 3510863.2 0 911502.6136 0 1935729.782 0 947726.9646 0 650447.7234 863144.5244 0 650133.8478 0 0 1625968.769 0 2546374.481 2153983.736 0 0 0 0 4713739.452 5544291.361 377077.6772 1389948.395 1229946.631 1199635.438 1389911.201 1564411.586 0 0 0 0 0 0 544.1016_43.1 - - - - - 544.1016 43.1 4 544.2313_278.1 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 1845374.809 1313445.03 919267.5715 1358890.857 924363.4718 953529.9412 889651.6376 750371.0782 1161406.115 1447790.043 1015670.04 793069.9152 0 773682.6959 778884.0225 711868.3264 746681.1573 927054.0576 1132217.202 829133.9822 0 0 1869509.46 1804904.394 1801622.004 1582914.68 0 990930.8846 1007546.012 829669.0871 2299761.321 0 0 0 0 0 0 0 0 0 0 0 0 1433722.964 1484349.186 0 1000933.896 1413212.387 1684695.682 630817.4031 1487794.989 902072.482 0 0 0 0 808880.8699 895015.0069 1640123.11 996031.5598 1022810.743 0 1400975.274 1036620.009 1338773.555 0 1615329.708 0 834928.1802 0 1443966.387 1782247.821 1164318.038 1881592.187 1259656.414 958415.2666 910115.17 609367.4433 1112272.736 805870.7941 0 659006.8247 0 0 0 0 0 0 0 1001913.994 838850.4188 463294.9166 1072179.123 680088.8798 648423.9999 841652.3095 996148.3786 980370.3157 0 773857.5008 1034283.062 736499.4299 1020680.079 875407.1069 342670.4198 707479.3253 701387.4483 476036.3595 912471.4711 2393497.768 1329959.083 1071012.199 1002704.524 1303210.546 789763.1905 1698918.335 1691137.114 1053482.276 1056581.884 1903286.737 1507974.803 1250857.158 728535.8512 1535639.375 0 0 393821.4977 0 544.2313_278.1 - - - - - 544.2313 278.1 4 544.2628_184 7773884.012 6834945.75 3487537.81 3486756.464 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 7151946.938 5811659.353 6478633.429 6177328.819 5634530.303 5820859.045 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 7240242.995 7561874.737 5976326.115 5429732.947 5854565.983 5952171.891 0 0 0 0 0 0 0 0 0 0 0 0 0 1103604.984 0 790480.4741 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 862700.1375 0 0 0 0 0 0 0 0 0 8123193.292 7520460.751 6985594.585 5981783.797 5874895.323 5812371.08 0 0 0 0 2185421.374 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1253072.104 0 0 0 0 0 0 0 1253505.034 0 0 0 0 0 0 0 0 0 8281857.172 7290654.838 7615984.954 9048765.055 544.2628_184 - - - - - 544.2628 184 4 544.2831_255.1 88412.96599 1721747.237 0 0 154744.3876 203954.6013 348157.4864 441795.9929 265856.6168 194482.2227 409115.228 196527.0201 360735.3824 227951.8584 428306.0046 361079.6401 330217.1316 409911.2974 400274.6236 561229.2641 548976.1475 656398.9339 319289.8091 495745.36 368103.2585 892325.5245 199025.3229 364510.7837 317871.2813 249736.6355 205895.6556 204549.5362 687490.524 422584.4677 239153.1473 246075.9867 632113.7368 251819.1191 334328.7452 295307.7959 200268.9695 219875.1419 487368.4236 396303.5925 302706.1598 477667.8102 551119.6066 962351.0467 0 0 0 0 126283.3687 187664.7077 372344.0982 340184.1262 216772.7384 325401.5597 260506.7938 495659.6823 314588.8962 195422.9253 477118.8574 475668.653 729898.3661 480092.5277 98457.10323 282853.4659 250732.9425 301920.8979 224722.5633 406487.1432 1160522.645 355446.3372 478230.9312 333364.534 224064.7742 496300.878 455060.2224 175928.4469 221863.4817 184378.5798 534895.9753 469527.2004 773050.7117 563051.918 494094.8893 309946.489 356912.1958 751886.2441 470372.5268 603080.6261 696811.0398 626256.3442 0 558815.8937 392682.6506 793753.4404 0 0 314579.3369 204954.8961 186718.9407 154498.6299 231410.5819 676515.1466 482746.7172 281730.2308 642290.3003 545648.9484 1190730.24 321933.3056 377589.2599 252257.8403 99649.69638 592137.9742 552111.1223 388696.1979 274843.2974 413174.2711 687887.0865 1238274.823 479235.6093 460879.947 399241.9816 510072.3923 486402.4524 246543.0562 456542.0155 676976.3967 251065.2207 449054.7672 485276.5838 383193.6822 280556.3015 287051.6285 695477.1315 513061.0615 642565.3149 354646.462 705712.3001 595668.2173 181856.3456 346911.567 273938.5975 92785.39228 117834.1475 122045.1271 185033.5583 301536.2596 198733.6981 388028.6582 326191.8356 273741.4562 385895.291 349983.8861 225518.9173 313988.4871 401623.9087 527460.0914 714979.1764 270637.8125 627491.8823 277510.8462 416926.5564 447679.7724 519385.0732 531787.0284 666583.2704 484322.712 311139.722 323726.4228 391852.0444 435333.6754 806877.8153 316804.358 474391.9623 257543.837 1136717.648 591667.161 614560.1023 569124.6778 351066.2927 463195.3017 293717.1545 1179954.744 428360.7176 222884.6888 169570.5771 501595.497 0 544.2831_255.1 C07016 Fosinopril M-H2O-H Unique InChIKey=BIDNLKIUORFRQP-FKDWWROVSA-N 544.2831 255.1 4 544.3376_221.2 1573849.592 1564579.433 1935904.293 1819011.387 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 0 0 0 0 0 0 0 0 0 0 0 1643553.816 2220960.164 1952415.154 1809361.519 1993070.336 2176684.36 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 1625750.504 1789111.804 1385436.673 1658599.531 1928772.843 1896777.019 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 0 0 0 1090628.239 914881.5364 1040463.292 1797667.899 1678110.541 1687865.504 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 560948.373 1353402.715 1246042.787 491593.2257 544.3376_221.2 - - - - - 544.3376 221.2 4 544.4873_20 0 0 0 0 258361.874 0 0 113742.6957 0 0 17121.27457 172064.888 0 5777.340342 44624.33621 11212.38901 385057.8625 37558.87818 22387.15215 0 66510.81256 24426.67666 0 29853.04314 0 0 14768.13897 0 35601.4398 144348.9812 131418.0485 0 12629.69016 17855.05087 140037.3548 0 0 48462.12568 118723.3766 0 62057.64024 0 21313.7182 277980.458 20925.12459 0 0 0 0 0 0 0 48567.09899 385090.2785 75234.42795 42600.37032 50825.80477 39221.04035 41740.19647 2249.435307 6004.716619 86360.61266 18407.23145 52110.42274 108240.2048 48529.8918 34888.78306 32676.10134 86340.15752 103266.0794 64374.86539 78711.44884 52944.67499 41051.77526 17687.77485 39548.32257 57811.58729 129268.44 68631.65027 8133.109061 32774.49761 81297.2605 32083.25499 33412.13365 28810.78549 21706.50424 65856.80491 495910.9295 80110.86246 35133.89205 9743.06954 43578.33755 190098.8482 60652.38283 6320.713243 677672.1172 9594.769785 0 0 3649.523417 26447.5874 29243.34872 55396.9785 16405.89101 6963.348446 94918.95627 74788.17034 129384.6497 78313.52536 0 62886.18393 56530.50101 24645.34312 41700.7916 47156.65678 31432.12983 93187.14953 19199.91314 23936.185 111480.4724 182457.5913 17920.95016 55641.55326 280566.639 13684.26301 25271.45452 33773.52559 43235.19933 38587.19178 6122.66345 41351.21274 55268.71262 646479.6204 111340.0322 15932.82906 46232.70767 50371.9997 103737.9962 36617.98447 123539.2041 50420.69726 73375.07169 108492.5297 22427.43045 0 30273.71665 0 0 72222.18663 60084.72758 60546.193 40617.54454 60181.15319 102402.0255 65695.55024 237787.7166 76227.75245 41872.45499 195076.7955 34597.83136 78900.1194 47055.5612 38882.3427 46578.02484 72997.95364 36282.52454 51785.69661 62319.96509 73442.08541 58697.34669 37090.663 32822.91135 64400.46245 42711.12823 40188.22098 36062.35273 34697.01199 39225.11279 58061.856 50100.54426 51807.96634 69792.03164 47756.25398 34859.09885 61375.22368 57161.19487 55953.34929 29629.04256 0 0 42819.03308 544.4873_20 - - - - - 544.4873 20 4 544.6098_33.7 0 1405624.28 1210263.75 1168212.979 0 0 0 195512.5529 0 466895.2796 0 0 98248.93431 0 0 339816.1316 201188.0989 0 446419.5291 0 195833.1909 280264.6686 0 83017.08009 197616.141 0 622390.1948 417657.6251 245473.7561 0 66939.81787 260465.4136 265472.7759 291356.1228 188799.0189 408775.981 0 293762.1756 0 288521.0969 109547.1972 265775.3816 195100.6261 0 226773.0665 0 831283.3101 1141120.478 1938207.364 1489116.762 1370835.198 1068989.958 0 142953.5188 0 302655.6121 139421.7427 138675.3836 180678.7158 0 113979.0599 129606.3852 274364.6404 308000.7677 208195.2686 118236.638 124561.6338 145821.6145 218062.6942 161499.2073 212217.4149 256065.7876 167143.7169 139423.9935 178078.0129 460817.5706 181629.7459 105226.5213 0 132802.7948 110293.4804 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116650.2674 544.9625_161.1 C18931 Pyridinitril 2M-H Unique NA 544.9625 161.1 4 545.0963_43.1 0 0 0 0 0 0 0 0 3246027.038 1012044.779 0 0 0 0 0 1380647.491 0 0 0 0 0 1847158.239 604116.9654 0 0 0 1610902.076 0 0 0 3903501.955 0 827503.1459 0 950721.0424 1206907.309 2280426.5 1281161.255 2256533.709 0 6492516.292 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2607376.942 0 0 166425.5478 1281165.305 3885204.259 1883095.002 0 2219261.229 0 1712746.969 1283186.8 0 734787.7825 0 0 0 42256.99912 2102444.825 1228582.676 0 0 2858007.221 0 0 0 2541941.954 0 0 6314737.244 3135683.55 1943251.589 3376118.956 0 0 0 0 0 0 0 0 0 0 0 0 1563056.644 0 3571948.496 4066059.165 6184781.308 1537642.26 0 808392.0076 0 0 1549627.448 0 1382795.916 1800509.102 0 0 5418401.367 0 0 0 4798339.188 124853.4786 0 628289.8039 1026769.202 1306749.282 4166334.53 0 1691250.807 1494104.278 1940666.444 2236748.353 0 3287603.901 0 2037089.287 464235.4527 2702183.24 0 0 0 0 0 0 0 0 0 0 0 0 1040693.954 0 0 3886655.975 0 989552.2966 0 2448913.818 0 1137986.115 0 686193.8288 944899.4613 0 636363.8357 0 0 1912661.186 0 3294887.194 2629255.432 0 0 0 0 5801149.807 6748247.894 406173.749 1596388.146 1409569.36 1305711.646 1692831.039 1890177.69 0 0 0 0 0 0 545.0963_43.1 C06889;C11916;C11921;C12444 Ceftazidime;dTDP-L-mycarose;dTDP-beta-L-mycarose;dTDP-26-dideoxy-3-C-methyl-beta-L-ribo-hexose;dTDP-L-oleandrose;dTDP-D-mycarose M-H;M-H;M-H;M-H Multiple InChIKey=ORFOPKXBNMVMKC-DWVKKRMSSA-N;NA;NA;NA 545.0963 43.1 2;2;2;2 545.1867_247.1 773551.2406 0 0 0 0 0 0 620107.7973 812372.559 0 0 1768810.85 444277.4335 1273441.364 500309.0074 433383.3194 460703.5751 474535.0774 456938.3838 787759.09 919881.9296 0 498773.5753 819165.3839 0 843778.8529 533114.62 1044413.153 434024.4397 0 444936.901 428296.6703 557575.4632 442163.147 431265.4781 0 472565.9632 559662.4582 814908.3727 574672.31 469171.7295 440874.8289 418172.2217 428661.0918 0 515449.3537 0 0 0 0 0 0 0 0 0 0 0 224629.1923 465208.9695 111342.5658 298470.4045 264624.73 0 1123645.529 1342931.247 1397676.761 1363002.12 1169153.159 1105504.063 1007492.133 905275.8422 771017.0479 244360.1407 222644.3271 883287.197 657413.9599 873902.3293 1116721.77 765648.4491 687226.4954 972046.5054 661199.0878 522248.8292 794183.8918 806090.3682 565279.4499 840644.7846 796492.9749 689001.1619 532690.8955 914974.4566 625900.4439 357884.8889 0 0 0 0 0 0 0 0 0 0 0 482305.3092 874864.9958 670803.7424 926911.0245 832121.4182 1018582.598 679979.8619 854261.5757 339662.9165 499337.5239 889851.0966 1078846.501 880123.3212 466490.3323 640244.9477 766092.8516 0 164769.7991 1005895.781 1077552.3 396475.3627 524638.7527 914233.8273 694591.7785 571818.8683 786383.3546 951351.9842 772403.3484 869005.1403 1272016.666 506630.8237 840429.9267 1355051.118 885566.4601 845300.3968 1147393.595 0 0 0 0 0 0 0 0 0 0 0 316716.4754 245489.4036 829073.5533 526277.3281 372232.0447 525941.9055 676878.9851 1464923.692 863666.7875 568933.1806 440158.9455 492093.3235 710961.1156 579571.7618 643113.5658 936416.0821 629088.1859 160439.6609 760479.2722 522641.7346 1068479.4 1048172.122 773086.3825 685053.18 728698.668 922595.8368 934325.5812 948792.5893 583206.6624 934726.1479 1420743.191 941457.1244 837456.0013 927562.3792 0 0 0 0 0 0 545.1867_247.1 C03281;C15623 Kanamycin A 3-phosphate;Kanamycin 3-phosphate;GW 409544;GW 9544 M-H2O-H;M+Cl Multiple NA;NA 545.1867 247.1 4;4 545.2388_91.6 376295.2562 270719.4546 158974.8691 161264.8458 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222813.5211 200375.3618 346190.3828 307356.4434 326213.6544 248029.5753 0 0 0 0 0 0 0 17902.18521 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17725.63506 0 0 0 0 0 0 0 273633.296 238963.6592 278880.5395 303443.1601 227433.6193 236701.8489 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209216.6522 245587.1951 344131.9179 291032.6366 180889.5104 250797.1079 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310855.6683 374163.9656 390376.6286 234662.0723 545.2388_91.6 C18001 Nebramycin 5;Nebramycin factor 5;6-O-Carbamoyltobramycin M+Cl Unique NA 545.2388 91.6 4 545.2662_184.3 2118471.063 1860203.161 1415454.953 1431079.36 0 0 0 0 0 0 0 0 0 0 0 60118.88086 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2005747.247 1682596.535 1512814.404 1369693.255 1509073.97 1555475.452 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 2207613.556 1973534.824 1646107.567 1556863.746 1305507.337 1348787.724 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 1960394.826 1854055.766 1493613.982 1229122.474 1145836.834 1112524.645 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1826823.57 1736407.671 1986793.753 1956156.464 545.2662_184.3 C06531;C06532;C10711;C12173;C12180;C12232;C16702 alpha-Erythroidine;beta-Erythroidine;Lunacrine;Norgalanthamine;N-Demethylgalanthamine;(-)-8-Demethylmaritidine;Normaritidine;Sanguinine;4-O-Methylnorbelladine 2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H Multiple NA;NA;NA;NA;NA;NA;NA 545.2662 184.3 4;4;4;4;4;4;4 545.2789_235.9 0 0 0 0 0 0 240450.847 0 122233.9936 0 0 115664.2826 86809.62442 95281.69883 176824.9131 98255.51785 199463.2731 104384.4323 158884.2288 206791.049 141776.1142 271634.5397 119594.4765 118342.2985 123569.124 123250.7478 112060.6355 131801.62 116016.8645 116034.8675 129253.7797 0 124268.3329 143519.6357 105426.6676 101670.9644 171196.6206 162368.7792 229501.6979 181606.7875 152194.7286 69147.15579 145642.1897 152799.214 184274.0015 123444.0724 0 0 0 0 0 0 135953.4852 379223.7054 71761.52926 240765.2053 31021.20123 166132.8024 197998.3477 105460.813 215176.2068 302281.6977 182728.9544 0 126005.2946 0 0 145721.6633 140066.2707 257869.7259 106953.6944 0 122088.3561 119094.5372 87298.9967 138731.4558 176034.0452 171007.0296 56972.44711 161309.6898 0 138269.2015 173760.5541 142232.81 130846.464 0 207093.4235 0 136591.0295 200359.6227 185009.6683 348242.3881 157387.7509 158374.486 0 0 0 0 0 0 115776.5459 205978.6914 63835.40161 97694.65327 129341.5126 226463.4352 178560.8167 147300.0494 185122.3779 121597.4715 84132.19051 189296.278 93798.67935 133644.4438 169495.4162 125822.4499 91125.24669 122062.6848 184195.2897 150281.2874 144888.3514 0 82993.77825 92331.42954 156153.2913 186375.2991 163115.2998 231515.5152 239915.3952 157666.7786 201188.3461 95585.41906 173242.4951 60786.05921 98879.63694 95209.84317 150912.9226 298584.8564 239471.7149 118884.812 194299.4496 217376.5017 680532.5187 0 0 0 0 0 262705.0801 101443.4603 127080.5328 129675.9836 153479.2757 202917.4541 137439.3081 95845.92643 342434.7403 94359.31377 0 71559.48523 167342.0845 176832.7946 137677.8949 149140.1157 140501.4387 130546.9638 70604.99246 236924.8846 164782.3415 180243.9877 0 0 334584.1138 141613.9205 143109.7152 0 0 0 294934.4052 0 0 0 0 0 72729.53684 0 241855.7748 0 0 0 0 545.2789_235.9 C08860 Decoside;Decogenin 3-O-alpha-L-oleandroside M-H Unique NA 545.2789 235.9 3 545.4186_263 429105.6296 655126.6505 336573.3537 227013.386 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 1051941.307 863398.364 937421.908 256591.5691 518134.6208 412860.8116 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 709302.3147 1210298.138 555807.0022 152052.4202 755726.3434 748920.4139 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 548169.572 888983.3599 376251.0233 513939.9695 369128.1549 306822.0809 0 0 0 0 315743.6069 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 550709.7064 431938.8943 337757.6723 670437.1192 545.4186_263 - - - - - 545.4186 263 4 545.6143_35.4 1823012.815 0 0 0 1696810.334 1817982.888 742221.5826 924745.8809 1008725.005 855657.4459 1063141.425 512634.6052 864075.8331 1016847.475 735470.7715 1045003.488 769615.3931 482499.8688 1192419.696 543927.1146 1109496.95 4327258.234 428902.4411 606027.5702 915690.6207 1090517.393 637947.1613 791133.957 840404.6948 480800.7428 832263.2941 1233743.99 857544.7835 958909.65 892022.0934 737652.2848 331180.0665 529179.8148 507978.7083 582931.9458 780566.6943 715926.1443 1569557.349 2210692.491 780844.7687 1605014.882 0 0 0 0 0 0 0 451444.7669 951634.8387 0 0 0 701572.0045 541858.4688 455686.1868 610640.6223 1311634.787 3622339.521 803074.1214 0 554300.1718 685411.8775 1373284.118 1017365.91 688609.1456 733978.1294 447901.3564 458606.2138 1114373.696 1748365.079 850663.487 0 581568.9548 852237.7909 0 675003.8889 895520.9243 935812.0626 805596.2789 771006.574 682822.6588 1678456.583 0 724692.8034 628041.7914 1102887.82 1040398.588 1282791.087 0 0 0 0 0 0 0 0 858492.3171 1759483.171 869333.5085 522932.6492 551769.9327 759362.6433 903163.1712 1430949.225 1014756.202 0 2147322.097 886131.8034 144443.0283 416101.123 460809.3567 804220.9453 541082.1076 750334.9135 0 0 680030.9796 309341.6076 1432780.277 2517625.579 365275.8231 1793261.712 2810673.616 1578900.54 1045387.158 753504.4861 1362285.597 0 2600456.086 290576.4847 1465638.619 764177.4692 740475.487 632841.9479 971684.4267 915339.585 0 0 0 0 0 0 134087.9015 0 1318965.867 0 374429.3712 0 806223.8166 902595.0285 0 0 634766.5494 816262.7618 1220942.911 2023649.933 0 720234.7468 447182.4974 1849412.366 498471.0553 0 0 868116.7555 1127167.958 955436.9433 0 1984952.595 760040.9645 2448205.99 1121613.723 798678.1134 769542.5432 871323.0138 1141992.562 929462.7786 840392.4599 2140163.855 1860297.439 1062898.105 1173681.274 0 0 0 2285255.725 545.6143_35.4 - - - - - 545.6143 35.4 4 545.7214_29.8 7016096.308 783479.2483 1741272.447 927330.7162 1694791.815 0 4309617.89 6328205.744 2562467.314 2874280.623 2585784.232 3631980.498 3694982.888 5369390.756 4874821.875 4356873.684 4818366.057 5713869.635 6285860.287 3333678.458 5079889.889 2257156.806 4682187.155 3518699.084 2276430.013 2977395.103 5869262.292 5914279.819 5918719.114 3285938.228 5380309.332 7079352.186 4260225.746 4415595.862 3097486.377 2644941.847 4560647.149 2708881.422 6277628.481 3957611.807 2826819.36 3246390.606 2139095.718 3145344.204 4102882.119 2033996.785 802970.9896 1412688.794 734901.4649 0 0 237259.4183 4747911.941 5651317.672 3942618.024 7069943.782 5365184.784 5107123.451 5180176.758 6079462.829 4684709.655 3813774.807 1354057.697 5647591.293 7042628.05 3716650.265 3523101.854 4615823.323 5668231.486 3007102.446 5519291.436 5735473.872 3811153.835 3039744.203 5554962.515 3208686.757 4951885.474 3661661.986 3946786.205 2799332.316 5065856.927 3990574.552 3730153.831 2842245.499 4672517.328 4559640.734 4179667.882 4166388.832 3604605.74 5940309.309 3969735.759 4740851.258 2519033.856 1704570.605 485878.3804 360360.576 3007474.331 599913.5099 413621.7752 566179.6272 4283018.089 4053863.47 3519684.923 4022678.224 5100540.197 3125597.552 4362211.575 4350162.615 4310497.209 1899312.366 4250348.571 7598611.167 1797889.882 5584564.231 4407699.689 7346649.901 4307403.147 5073445.052 3406405.128 3201413.549 4838598.977 4632112.329 5705430.046 5076393.015 3523523.652 3973570.024 5764106.895 5478879.904 2255964.62 2317238.862 4062796.436 6294766.242 6402839.779 6308844.057 3652388.815 2856523.118 5596057.475 4279663.208 2353408.011 3873494.148 1675664.975 2873704.105 1152654.406 781846.227 2157591.323 2012957.863 1290617.164 929540.7933 5204755.479 4306592.725 4079746.894 7479602.766 6364751.085 4031107.98 2883002.992 4897350.729 4214078.877 2142433.993 3790651.215 3931881.303 2547490.187 2347312.69 2141566.562 2075304.56 1423876.917 4269584.123 6817679.439 5980513.618 4686923.307 5629462.85 5776202.618 3045419.68 6605134.734 2674172.623 1435106.435 3478709.87 4783572.19 4541409.657 3520328.374 5019871.334 1810627.484 6874761.449 4283159.073 2299483.404 3741719.457 2993162.897 3640234.245 3040672.16 2692962.112 924342.3323 2979787.387 545.7214_29.8 - - - - - 545.7214 29.8 4 545.7616_25.7 0 0 0 0 1498037.912 2150206.259 2297224.466 0 1683933.311 1929776.835 1503362.088 914683.727 0 0 0 0 0 0 0 3142580.297 0 1767906.642 0 1902820.653 1590453.864 1815856.625 1705412.93 0 1163829.015 1792425.969 1983721.335 0 0 2005563.844 1928322.596 1958277.375 0 1597419.213 2136067.333 1965009.323 3342983.805 1656600.313 2117618.718 1992478.104 1358880.228 1595736.795 0 0 0 0 0 0 3525873.624 0 1581579.046 0 0 1830357.167 1465544.919 0 2017483.276 2108120.913 1669332.914 0 0 2054435.5 1958003.67 1711074.593 1716911.601 2047110.961 1631195.197 2089043.225 2791969.621 2202458.304 1779327.62 1543695.887 1571526.171 2233878.556 1571699.098 1986640.778 1788603.993 2119884.891 1768458.927 2014475.894 2022538.118 0 1685047.539 1572665.185 2397822.23 0 2332795.658 0 1829322.609 1728394.699 0 0 0 0 0 0 1690546.467 1464744.419 1700743.308 1944363.439 0 2433497.063 2571129.939 2377515.016 2992638.363 2190401.994 0 0 2390663.372 0 1479416.719 0 1453670.69 1182323.213 2265939.459 1955158.002 2050068.088 1945313.37 2860687.48 1231765.117 0 0 1969770.644 892215.9425 544489.1031 0 1360894.124 1297919.531 0 1629385.308 1877000.197 2533165.216 2167720.677 1610609.262 2432291.676 2317252.926 2170346.754 1771085.982 0 0 0 0 0 0 2270137.898 2597703.153 1764143.08 2054582.723 2856872.085 2599248.641 2000964.827 1821025.908 2021441.707 1433605.675 1030095.083 2438708.969 2479491.006 2306971.473 1499266.756 1881722.169 985838.3974 1944146.441 0 2159504.38 1784547.323 1427921.937 0 1553756.294 1075422.323 1087380.579 1278839.327 1737052.152 2087168.72 1660707.126 2413634.923 1685183.873 1690783.241 1846200.527 1893276.825 2670994.453 2214159.12 2543427.429 1957513.479 0 0 0 1405697.304 545.7616_25.7 C08926 Avenacin A-1 M-2H Unique NA 545.7616 25.7 4 546.1015_43.2 0 0 0 0 0 0 0 0 234869.9344 60090.8732 0 0 0 0 0 810408.5241 0 0 0 0 0 372803.5291 0 0 0 0 216364.3063 0 0 0 269791.9488 0 0 0 0 60642.34231 129123.9864 100866.8661 186233.3252 0 482273.0571 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172047.5429 0 0 0 99691.98675 264769.6824 206249.0381 0 230204.5913 0 0 224323.2901 0 41847.25771 0 0 0 0 141063.5904 98455.76117 0 0 233072.3364 0 0 0 224696.2088 0 0 675172.3358 645973.1723 135127.0972 312439.1375 0 0 0 0 0 0 0 0 0 0 0 0 88845.62086 0 358795.8465 420486.2325 488755.9534 139520.5587 0 270717.409 0 0 166692.6299 0 102396.4034 88178.08041 0 0 602281.5359 0 0 0 692490.2067 0 0 0 129019.2691 32304.65587 350528.9001 0 0 94119.14921 143394.6847 182879.1459 0 338609.6541 0 112732.3541 0 439030.9928 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287316.2287 0 0 0 203508.8918 0 107069.7201 0 709300.6615 0 0 0 0 0 138979.1407 0 232447.7146 213193.3841 0 0 0 0 370692.6661 0 0 196337.327 231600.788 152068.3753 244802.3783 121899.0482 0 0 0 0 0 0 546.1015_43.2 C06889;C11916;C11921;C12444 Ceftazidime;dTDP-L-mycarose;dTDP-beta-L-mycarose;dTDP-26-dideoxy-3-C-methyl-beta-L-ribo-hexose;dTDP-L-oleandrose;dTDP-D-mycarose M_[-0];M_[-0];M_[-0];M_[-0] Multiple InChIKey=ORFOPKXBNMVMKC-DWVKKRMSSA-N;NA;NA;NA 546.1015 43.2 2;2;2;2 546.2557_287.1 0 0 0 0 0 0 222851.5254 2739686.039 1394558.793 2560245.014 1890260.223 1977625.406 2916646.462 3312835.213 2122707.755 1413846.78 2195141.318 1035274.438 1067585.169 379492.2635 2392808.555 3797386.353 670866.635 3736694.12 2043008.431 1934050.151 2867245.795 1204864.247 1363506.85 1974755.744 1110352.504 1622818.275 1342221.137 1574148.267 1785734.466 5570287.939 1169199.876 2011482.442 2394546.355 1174418.244 2343762.18 2715609.58 2670847.279 3391951.775 1909919.61 1487563.412 0 0 0 0 0 0 0 0 0 462546.6645 792249.6186 2254248.61 1076489.278 1549196.418 1519166.834 1753456.391 3934413.129 2030950.676 2091392.782 2166561.32 3057607.57 1580544.442 1662414.148 1758761.504 1789269.119 1276948.649 2977941.431 5163036.989 1741399.222 1854459.15 833002.5118 987425.9792 1395927.935 2176559.873 1174063.58 2683962.281 3291482.833 848905.5157 1208282.872 1527004.483 2820724.824 1644691.029 3268024.887 2543023.393 3167236.985 3846443.133 3597770.504 2376089.912 484140.2905 631253.9993 0 0 0 0 70687.5008 71546.72991 191295.0309 817114.1491 1540937.384 771911.4184 2435342.728 2933388.979 2560154.225 1197278.2 1154767.71 1105315.002 1296474.491 1147555.102 1742248.161 1682034.999 1474084.222 2209776.888 2386154.738 2136710.743 3302634.061 1807000.6 4140092.669 2217438.886 2557504.529 1608985.241 2829099.081 2788065.652 2461341.145 2901671.087 3347369.124 2078939.915 1066453.833 1092842.708 2862664.639 2566096.189 2759618.283 4435137.731 1834302.75 1809897.681 1677234.787 6486096.023 496580.2513 854284.2774 137601.7993 0 0 0 0 15995.78918 108861.1948 854793.5845 702132.7976 1339658.844 3513028.045 1145957.186 2030169.254 4111994.414 2782492.741 1596937.906 1575900.355 3136355.575 4925002.062 1597170.168 1660556.834 1907451.39 5089427.468 3496928.24 2022070.869 1942170.523 1878926.683 2116264.483 1721029.724 2070625.134 1880000.84 2557278.678 2474231.838 1984549.299 4288000.545 2899829.554 3013486.9 2281062.467 3205465.754 653067.2354 1087942.674 3398556.868 1934906.275 442076.6251 521032.8622 177096.3967 0 546.2557_287.1 C15719 Coelichelin M-H2O-H Unique NA 546.2557 287.1 4 546.2779_208.8 2305142.427 1005503.335 938560.958 913921.7082 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140465.6471 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1997431.718 2471772.206 674817.2262 1107901.335 1099338.668 1494627.785 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2611436.26 2687689.713 1486096.114 1099855.093 981737.5535 1626978.233 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 2648028.798 2212320.179 1143846.102 999396.5725 1263209.467 1320490.738 0 0 0 212382.1011 794834.9041 0 0 0 0 0 0 0 0 0 0 0 0 577643.9761 0 0 0 0 0 0 0 0 0 530306.4399 346857.7885 0 402011.8874 0 0 0 0 0 0 0 0 3059159.799 2382689.629 1815777.11 2032603.183 546.2779_208.8 - - - - - 546.2779 208.8 4 546.6137_36.2 3598307.692 0 0 0 2197791.6 2011471.077 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 1934616.148 1829734.492 1811429.087 1712000.652 2414226.943 2376513.063 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 0 0 0 0 0 0 0 0 1467410.807 2435354.002 1684857.459 1572233.789 2540464.918 2568327.549 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 2210970.293 3185209.05 765728.1793 1800933.465 3590919.37 2765863.351 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 1884849.388 2059171.064 2278251.179 0 547.1458_38.2 C17057 Puerarin xyloside M-H Unique NA 547.1458 38.2 3 547.2562_260 0 0 0 0 0 0 177483.5288 578234.4316 0 350097.5404 164007.8012 57058.24198 126226.9931 417474.5158 62604.82153 151933.6823 67759.01716 126001.4278 449823.7439 520388.8387 302852.6869 91294.57078 272153.3556 332423.6373 179662.1464 199540.1608 202813.9064 96666.84984 102808.6559 147269.9666 134800.1385 90270.10512 619697.4415 154857.1643 368801.7284 225369.3315 264399.3394 0 156921.6136 0 0 259845.081 0 0 170633.4366 0 0 0 0 0 0 0 0 0 0 0 51562.10362 147899.1476 73125.91685 599642.1438 68827.57774 105126.3655 71297.12833 316290.0129 125223.5739 364582.0284 346998.0879 222306.6845 430359.7002 425047.8849 444012.2719 146337.4497 113218.2202 462048.7028 125427.4818 243337.5931 270755.6995 82390.48104 263001.4574 138306.2248 83338.54084 234690.4963 167332.6185 70821.34335 265296.4578 201956.7453 225105.8702 162409.4725 250230.2527 223092.9583 244160.883 300932.7844 266169.528 627901.41 0 0 0 0 0 0 0 0 0 54653.74461 189418.5121 202731.3368 107069.691 126850.828 114619.7816 83054.43741 123195.5932 153177.0726 168548.144 270188.6528 227597.6585 118260.759 145881.5085 418042.5014 198467.8954 151687.5008 500054.816 648336.3858 103947.0016 116231.9992 152008.6158 171677.3139 334309.9048 259865.6645 62203.02515 280100.1213 194927.2057 131472.162 329077.7718 215018.1165 285099.2757 147230.4507 230888.1961 317458.3345 290388.4381 275558.499 599602.7308 1106741.156 0 0 0 0 0 0 0 0 0 117822.436 83273.03673 96410.50454 466062.5562 249134.9991 165117.3849 149023.2469 286371.3278 172012.6813 160811.4706 212536.8877 255144.6988 300727.9765 190668.3306 226898.5056 215451.6439 544309.6403 402504.8408 101719.7639 80261.27326 187586.5663 178678.5305 284886.6192 0 0 213342.7613 152328.8409 0 191464.6979 108846.4518 261155.6947 265679.1733 127210.6472 118357.7046 425146.8637 427902.3896 0 0 0 0 547.2562_260 C09296 Archangelolide M-H Unique NA 547.2562 260 3 547.3068_263.9 757698.1122 0 0 0 129000.8605 233201.7331 169085.8817 167294.234 149884.6107 432796.1493 281381.736 132222.2486 253424.968 82143.72293 130849.1566 131499.3513 351834.8647 138887.0313 177262.9691 303440.1943 318323.8053 164476.9528 223169.6986 231589.4337 581947.839 465029.295 242403.9954 265799.9971 137269.2275 234923.6598 193340.0946 212131.7543 534483.853 178902.7901 682220.4805 322601.5592 174903.4618 344035.2801 359269.3311 228262.088 265153.7012 157407.1459 163896.7085 330975.4251 209294.2908 448150.8361 0 0 0 0 0 0 256468.9126 261269.3321 248972.7411 116091.2469 220257.6674 280876.8219 729767.8526 230687.5225 136770.9987 173589.2713 171248.1218 0 230573.7501 172118.6854 309231.0128 206067.0449 209993.5189 177458.4968 209620.0751 132318.1767 244585.1389 194580.3874 185492.611 161881.5911 124063.7646 285335.9244 194802.1347 219935.9163 195513.7553 130704.8319 236663.5893 446368.9449 220351.3907 319100.9437 387775.4693 390333.052 255176.8358 821048.0467 282792.835 398145.1772 404403.1386 273345.625 0 0 0 0 515254.9827 0 27344.57116 0 163367.5867 109955.8357 173730.1486 95827.94432 194743.0819 96769.8985 297913.1803 157661.8529 123823.9879 143256.8117 351498.683 159553.223 0 227810.0795 339349.5705 239324.0569 233716.3916 245767.791 288973.321 295274.7493 171660.4077 334875.377 289578.4315 826884.9415 308578.8305 458715.3469 219059.7835 255048.4025 402865.9208 211492.8819 608868.2081 199569.0425 464529.9864 384120.6419 136703.2837 515641.0383 402637.4499 286448.7701 362879.2376 379226.6374 0 0 0 0 0 0 67995.95781 118584.4221 143440.0919 193007.9084 89367.33521 304470.4417 276970.1533 237679.9491 315196.2073 239445.6162 134206.4201 623661.5897 419958.3627 495992.8033 180618.8944 272460.3033 286902.1451 245229.2494 248758.5284 253615.7115 467532.0395 369011.3758 260152.4707 293475.6699 142106.7073 382268.7226 331391.3849 213981.5996 231253.4871 285883.2099 880257.4171 179701.3503 528105.2463 166541.5126 332825.2473 214490.3821 267084.0615 381391.598 328829.2037 0 0 0 0 547.3068_263.9 C09171;C14660;C18131 Podocarpic acid;Carbestrol;3-Ethyl-4-(p-methoxyphenyl)-2-methyl-3-cyclohexene-1-carboxylic acid;Geranyl-hydroxybenzoate 2M-H;2M-H;2M-H Multiple NA;NA;NA 547.3068 263.9 4;4;4 547.37_31.7 0 0 0 0 0 0 936974.8145 803926.4343 623384.4384 479592.5869 249990.0412 715532.9665 752099.2486 647704.8311 836295.0732 305651.5778 444251.1236 747293.8747 526944.366 822141.9403 0 589662.7695 0 412516.3173 0 0 383910.9467 260182.582 690336.2726 0 768885.2248 532170.6534 507462.0156 542789.1967 0 0 346184.3618 672677.1144 612779.8488 819233.6319 691674.5279 416333.431 0 703424.1531 0 0 0 0 0 0 0 0 745737.5936 513415.497 719836.607 991502.3985 600335.1605 705497.4388 0 446644.4727 1009959.417 755083.7776 521122.9951 689453.7021 451947.8285 567932.7457 787902.4331 517479.2705 501126.3047 680538.611 716834.1901 668560.1711 325268.6102 491277.0521 837500.5774 613419.1326 640036.0684 634819.5405 477572.3368 474253.0743 637119.337 538766.9545 397069.9395 637807.1052 684191.8561 685354.512 597384.5357 631238.6519 505815.3913 490045.848 737079.1778 442935.8176 0 0 0 0 0 0 0 0 617127.2089 619357.6362 458134.0762 1340228.129 438141.5847 618433.6598 604032.8816 683538.2827 894785.7732 0 281745.1568 444593.2217 306010.7627 330705.9624 775883.6416 591943.1484 710553.7305 612611.1366 556943.9563 624051.1414 661826.6799 672502.4716 505168.8882 534297.7017 700353.5473 746944.5929 631565.1671 988631.5813 471864.8797 0 306485.635 823099.9357 520078.7737 795844.8431 833692.1646 474631.839 673299.8153 756201.1055 497478.1658 477371.5576 278788.4326 329591.3009 0 0 0 0 0 0 622381.7074 456969.7393 493988.2795 1047200.998 695622.2036 565003.7067 598325.0229 616546.7545 348536.1645 0 344144.9548 635827.6169 572850.1135 1601676.861 0 0 0 600677.9453 510413.7506 594396.8211 563111.4246 489768.067 0 0 568284.2234 613269.5262 0 0 0 481325.0113 0 0 0 605333.9377 678745.5627 0 821033.9653 0 609376.4446 0 0 0 0 547.37_31.7 - - - - - 547.37 31.7 4 547.7185_31.8 2122412.518 527449.7766 727431.8688 581813.5385 3993920.212 1388084.044 2590450.976 3145609.236 2124063.185 1464689.029 2533552.239 2782043.963 2218699.772 2449125.221 2599829.38 2265990.361 2932353.764 3415370.707 2833941.771 2155903.484 1694006.256 3191925.108 2310794.904 2168149.653 1216271.834 1805617.424 2736993.148 2664264.021 2402226.723 3604338.635 2929170.382 2977017.673 3387772.433 2600939.221 2809928.042 1327056.372 2184947.306 2316406.327 3219684.43 1957263.57 1459608.061 1519789.012 2923415.732 4570256.191 4439846.091 1865056.645 636555.1325 904632.237 455783.5051 0 0 0 3577173.222 2575329.035 1825757.89 4100687.735 2029773.349 2769374.112 2913946.434 2931884.25 3232050.289 2489830.41 1057575.45 2518570.094 3138485.151 2568725.717 3452966.473 2037438.689 3634643.523 2212898.7 3758977.844 3235356.481 2389560.608 1939772.138 3389766.755 2156295.824 3273038.522 2995399.984 2146943.228 2417389.479 3970517.149 2917855.194 2559278.899 1831332.535 3204759.877 1874916.572 3818056.721 2742118.993 3261561.881 3151979.31 3127485.772 2268733.876 2143870.81 662941.5548 0 0 0 3381443.857 1116685.178 846214.532 3015398.608 2973189.362 1581973.177 3462251.102 1793126.071 2234904.949 2859784.411 3516746.269 3677478.921 1102783.179 2215997.104 3493159.868 877296.3709 2753046.562 3183200.896 4265205.767 3057471.638 3485481.507 2607004.84 1657391.233 2662608.417 2576060.066 2660481.615 2426109.866 2454019.506 1729363.81 3299888.275 2358472.757 1726122.145 1342209.862 2224944.548 3598684.342 2067275.903 3757654.681 1595598.837 2397855.439 3805065.606 2842977.89 2268989.481 2078113.385 813511.6907 1238800.979 2011914.525 0 1352830.281 501090.4871 1204619.444 1176604.407 3070815.368 3423407.305 1539984.596 4465330.677 3518338.711 3078094.223 1742367.414 2237045.121 1614338.706 3181136.114 2064952.851 2196606.036 1752279.882 3645578.553 2577104.189 2080314.724 3535470.582 2600659.989 2327588.215 3307851.666 2773369.376 1952507.135 1924807.089 2153430.428 3483525.302 2521891.491 3077852.243 2965135.344 1858425.438 1751101.97 3370040.918 2357950.384 1950086.297 2292702.143 2063812.14 2732072.238 2366289.637 1400524.791 2703776.282 1549093.942 601940.6564 554745.9632 2069527.515 547.7185_31.8 - - - - - 547.7185 31.8 4 548.253_233.1 0 0 0 0 0 0 0 0 435469.0076 0 0 252952.6854 0 125146.8453 174853.5393 0 89567.06708 117244.418 146194.4954 161472.4518 171707.1637 0 82920.78071 308565.948 132807.4721 158822.4221 138223.4561 133306.4368 229051.7883 210600.5702 164068.7093 100271.4133 96916.93206 74202.69102 98876.82623 158120.2402 97326.50909 0 178444.2344 0 328966.9343 98272.41204 0 0 0 107131.2175 0 0 0 0 0 0 0 0 0 0 0 55711.27806 384937.6498 212097.6808 78908.34675 201262.6776 100549.3513 244873.1891 85467.51982 329282.1419 160637.1323 156490.9742 215842.8317 201964.3008 144876.2657 91034.21396 246405.2709 111264.1638 99913.81895 140636.9668 82490.91962 182905.3032 291405.6433 94364.97214 179316.5953 62182.88766 104085.6326 177925.0612 249920.0797 217539.4437 103644.7478 150574.5839 230023.0941 134167.3093 206994.4596 127931.3402 202671.5013 98205.49472 0 0 0 0 0 0 0 0 0 0 286811.1282 95217.57742 163621.3831 218383.6497 144398.0365 175906.8418 220130.9548 212366.2618 120279.395 105025.6107 139541.1164 161014.1307 150696.7575 123585.1208 120041.919 113649.5034 315109.1482 207077.25 270318.8804 145711.7548 150632.2178 113185.5156 135503.0275 118980.8771 199016.771 136710.0934 171962.9459 124630.2146 109558.5866 132663.7813 154099.9158 81118.52959 204571.4171 116602.8776 107373.2093 141656.7211 265323.4118 192532.4051 0 0 0 0 0 0 0 0 0 263211.5425 0 218039.9561 203274.0652 128169.4343 205930.5015 329096.2108 157001.5038 124992.3918 154156.8791 92981.46331 187660.2364 220817.7339 222528.1417 284309.1756 207334.2856 267458.6798 299917.9182 134997.2601 128146.9098 170632.0879 175379.3051 127280.4437 72062.57296 79141.98278 260321.6872 69597.23157 113656.2173 104366.8647 73213.68322 144592.3281 160675.3565 134760.3897 87390.66776 102884.6082 143299.7132 0 0 0 0 548.253_233.1 C07955 Fluphenazine enanthate;Prolixin enanthate M-H Unique NA 548.253 233.1 3 548.6375_40.8 0 0 0 0 2009049.414 2617317.337 917635.5015 1367093.381 1327330.621 2607490.961 1198111.729 3122720.091 0 1324471.868 1062262.657 1337879.761 0 873667.4259 868354.0259 1373531.131 1186158.527 2151660.163 962602.3882 1304217.308 1083026.015 3383631.076 1148097.411 1080406.198 1653496.04 1972275.069 1212454.519 1503301.201 1604622.565 2837042.027 1874544.384 1926725.619 1523480.391 1924273.492 1390754.665 2163672.011 1899068.861 1590619.509 3984309.409 1780684.779 1442748.852 1661560.065 0 0 0 0 0 0 1492256.209 687852.4218 2171538.975 0 699405.4632 0 1656974.093 1938258.079 1255694.774 1557338.465 4776690.803 2373243.522 1750244.935 1757496.962 1460291.445 2179562.187 730513.6558 1852861.265 1198742.709 1771380.241 915852.0682 1027782.968 1197823.814 2164416.256 1156718.198 1159967.821 1568771.032 0 1435829.962 1792361.948 1539862.542 2240961.995 1579086.694 0 1506156.664 1736710.321 1566387.795 2052100.623 1338864.894 1169560.146 2918682.027 2472642.617 0 0 0 0 0 0 1241003.939 830426.3978 2070082.209 1358327.695 0 1597763.765 1750491.704 1805431.777 1734752.107 2567203.515 2681092.35 0 3959422.664 277936.499 945516.1616 825821.3244 1471091.141 0 2134513.135 1651450.686 643709.6979 1045890.301 1843785.939 1553310.072 0 1814064.191 1410283.749 0 0 0 3464047.146 0 618586.0291 1158426.664 1150182.902 2019566.755 0 0 2615699.003 2060967.652 2672777.945 1627023.886 718776.4502 0 0 500511.1881 0 0 1114504.636 807331.168 1904626.383 581172.4813 1468345.626 0 1367942.397 2117812.806 1323912.44 1654710.302 0 0 3166411.785 2679851.582 3960632.142 1571372.233 1809082.532 1554848.536 0 1074192.216 1273715.555 2008726.656 0 1670469.881 0 1086461.444 1349157.48 3710928.074 1459341.728 476884.2332 0 0 1647638.963 0 1768240.667 1816387.755 1675337.14 1354425.517 1718800.412 0 0 0 0 548.6375_40.8 - - - - - 548.6375 40.8 4 548.6799_30.6 8280741.366 0 0 0 0 0 2825509.948 4048718.728 1400658.619 1814991.729 2615667.651 0 3106841.529 2448582.043 3602044.474 4362304.212 4843498.482 3228921.648 3190967.431 2918028.07 3367877.101 3034618.47 3359397.233 1972923.885 1489933.794 0 3221409.146 3385031.337 3562161.477 1956951.398 3233664.877 3441315.723 3476400.306 0 3150136.681 1885972.172 2683092.431 1587810.974 3568659.544 2280884.122 2486707.767 2239775.011 0 2068874.855 0 1346195.617 0 0 0 0 0 0 3243357.734 2826515.089 2120855.765 4926593.275 2479198.043 3261406.067 3623107.977 2752525.382 3359522.999 2775716.218 851061.6592 6377315.272 5224873.709 2798585.803 3838009.222 3471256.494 3893671.278 2543375.382 4083718.574 3786132.525 2727918.413 1612210.333 3389166.572 2228501.838 2908555.615 3496288.836 2467024.623 3076787.698 4048985.804 3320334.648 2815639.821 2607713.702 3521720.255 3102845.983 4274932.537 2943916.673 3513561.405 3482982.508 2717934.758 2893444.028 2328070.441 1094571.651 0 0 0 0 0 0 3479437.175 2895997.196 2448747.068 4393831.465 2397235.962 2664146.861 3353544.349 3782012.565 4311230.701 0 2399524.981 4752855.793 1242545.776 4215167.362 3649879.743 4438764.489 4075608.397 3590541.417 2904610.198 1812004.84 3177750.416 3025789.752 3588104.708 3336954.657 3622181.62 3093537.518 3687391.962 2673015.029 1837073.012 2719002.169 4042177.94 4980543.047 2545860.965 4721013.806 2944513.93 2826291.024 4172633.323 4479283.181 1093746.214 2533867.105 1204301.334 1572241.163 0 0 0 0 0 0 4431832.341 3880508.354 1999325.805 5079185.449 4116469.259 3893533.364 2995899.803 3428309.365 2052143.627 2391399.475 2896711.547 2908359.785 1444862.033 2610902.928 0 1443779.221 2753737.655 3782521.239 3944337.004 4045646.605 4158969.474 3545437.335 2898364.046 1462743.7 4724766.687 1851189.575 1884887.007 0 3405367.874 3071998.843 0 4774088.251 988498.1222 3926063.143 3457420.656 2549610.144 3070996.776 2244681.507 1993093.864 0 0 0 2124307.331 548.6799_30.6 - - - - - 548.6799 30.6 4 548.6853_27 0 5237504.523 7389509.736 7294167.275 5289268.573 5026775.835 6004698.69 6979177.542 5024427.058 5393523.41 5471456.796 3981111.907 5111422.762 6224716.005 6226026.365 6144213.741 6615425.698 6287666.703 8192788.642 5560299.608 6540013.072 5819659.401 5748447.317 5994602.923 4767648.095 5154706.877 6948466.803 5849053.261 7162574.302 5534018.204 7239244.514 8275271.503 5504498.927 4591245.047 5414473.034 3638979.925 5730224.273 5041594.612 7408838.251 6837861.328 7640300.498 6478839.013 3475019.403 7089030.825 3656035.876 4327080.909 7740775.126 7550198.237 7559441.851 4505481.517 6324701.613 6159681.11 6257250.643 6127496.166 5027229.512 6773498.884 6506444.882 7046862.648 5499064.178 6108576.612 6068551.746 5912765.73 6285808.228 5801367.338 8831075.908 6923619.057 7836543.749 5501841.628 6840137.575 6634881.351 6230520.362 7877207.021 5557437.668 4852749.719 6848858.872 7331344.323 6211930.066 6032701.489 5868224.669 5268943.58 8764105.364 5136596.557 5434969.699 6270671.417 6622216.736 6254794.017 7872248.03 5766227.501 6661630.122 5955190.778 6870762.839 6934152.412 3591287.152 4395587.658 5859883.56 6138003.57 4316999.963 3906420.65 5667741.686 6399718.333 6626973.593 6542026.404 5524733.772 8778709.229 4719531.669 7538150.06 6461068.255 6468650.937 6917656.513 2676624.72 6408652.696 5557030.751 4581060.415 6030132.894 6968814.503 7816596.472 8142679.87 7210446.855 6215749.097 6360863.171 7283406.081 6078765.64 5582798.603 6380478.661 6430465.3 5634917.93 7653211.326 7405995.076 4524147.04 5048181.683 7793984.544 6212704.024 6147925.946 6514123.969 6620632.69 6877084.905 8431309.054 6434839 5399556.37 7060637.898 4182140.959 4594406.692 5836285.645 5839002.904 3508714.549 4973836.81 7551868.842 7713801.945 6530432.761 7236595.879 6259231.58 8942188.153 7381862.236 7678814.996 6464493.981 5530206.454 8209383.289 3975082.418 5432922.573 5558051.27 6377697.903 6261301.563 3057762.711 4125401.752 3427650.335 6896211.016 6563623.468 7381640.714 6539782.767 6942916.172 6247246.977 5281993.749 7044484.028 5740180.778 5107036.155 5558682.382 6191494.111 5806504.263 5694775.786 6732496.765 4248237.313 7308936.755 6324875.406 7397059.515 5722134.315 5018427.108 5268575.17 6326226.565 6915182.321 4246191.4 5337326.825 548.6853_27 - - - - - 548.6853 27 4 548.7129_24.5 0 0 0 0 0 0 0 2943032.856 0 0 0 0 0 2126384.11 0 0 0 0 0 0 0 0 0 0 0 0 1303214.59 0 0 0 0 0 0 0 2320099.544 1926734.654 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 640338.4758 0 1797573.703 2133231.129 2264564.257 0 1136510.688 1765452.236 0 0 0 0 0 0 1932079.838 0 2315486.451 0 2256706.732 0 1385739.922 0 0 2179678.112 0 2134393.952 0 2434132.459 0 0 0 0 0 2197851.072 0 2228730.296 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2644902.206 2462102.209 0 0 2333061.974 0 0 0 1960127.335 0 0 0 0 0 0 1584176.944 0 0 0 0 0 0 0 0 0 0 2571818.05 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 1986439.556 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1268192.775 0 0 0 0 0 0 0 0 0 0 0 548.7129_24.5 C04178 Bromoxynil;35-Dibromo-4-hydroxybenzonitrile 2M-H Unique NA 548.7129 24.5 4 548.7719_27.1 1658547.226 1414642.552 718141.2155 555294.7878 297239.0952 736563.3163 723781.6272 1350129.661 938898.2295 0 0 0 358150.5279 0 340296.4498 626246.8907 597178.052 599428.9081 0 0 288085.2599 357117.2635 360653.691 585596.7016 606140.7768 375226.7453 575687.2724 620373.1945 578938.5089 312920.7669 791702.8015 706744.9296 814159.1606 0 705248.0454 568110.393 433332.4235 459226.7057 717351.1155 0 729489.8714 0 157254.6938 0 587784.8864 1056639.354 477149.501 582545.1282 547316.3701 1383353.396 461752.0193 428049.4875 487762.9561 368997.3303 356610.4404 0 368027.0522 713309.3294 1182679.169 0 1625137.778 809018.7146 915950.7203 1729331.01 171764.1476 810987.0069 477376.4486 737288.7614 140564.6335 115239.0353 901419.1239 0 675296.2599 0 371212.022 0 884272.1142 208258.9906 432444.6847 679121.9004 854948.0089 0 473071.3936 0 657902.3671 478434.9338 663243.4927 734143.9443 791614.6626 613379.8713 517609.5313 596270.5955 422581.9371 432088.3086 562121.7067 318616.5604 1350661.618 2011360.839 610483.0473 260617.1976 1121944.11 535867.9237 906197.2718 662395.4986 414878.272 559914.1003 0 1211811.12 587274.0291 476717.3523 0 789241.5087 474815.7424 408281.1483 645474.5457 959646.389 158850.122 407052.9783 539562.7481 370124.0507 0 560438.0745 726560.019 537303.3204 243303.5453 0 969920.7088 510412.2303 1063409.03 376476.4406 651301.2736 599648.3714 518539.6437 719362.4066 0 564225.5414 122670.5862 891475.3602 98091.05866 1098273.379 0 0 500130.5966 367219.876 1464302.538 1596828.775 664644.0308 823041.9701 967290.2878 0 0 178785.95 973940.9357 611348.7397 456318.7885 782392.7883 0 500938.7442 1192244.097 1217966.32 0 452202.1423 0 634145.3719 390392.9669 401197.9683 579684.341 151851.605 305693.5106 858820.7136 0 836668.4692 720973.078 515314.6096 434646.4713 206500.2873 503984.7154 774314.9278 653941.8836 567251.1984 383551.4811 520889.9797 514843.0027 743967.4522 503314.4813 458477.1333 687109.6176 334459.0497 579094.1244 1715600.41 484052.245 548.7719_27.1 - - - - - 548.7719 27.1 4 548.7788_29.6 20742114.24 2982357.774 9070810.997 8568358.718 37358758.71 37533567.82 42831560.12 34833545.41 37623800.51 39490975.21 33323852.46 30199560.16 23219611.16 39467306.26 32543374.51 26388580.94 21490049.1 30497525.54 32392169.08 35573386.63 31485018.93 42616085.69 32590685.5 40717894.58 36261458.6 35781077.95 35853983.57 30649945.45 37838135.48 36574906.11 39382467.09 39043992.15 31612551.03 37507104.21 39859480.5 34878128.69 35047188.02 38675153.14 40250045.97 39522620.39 44917628.65 38746096.07 34717166.69 39009446.01 35509449 37846480.42 9025665.553 9319081.504 2850138.979 763947.0521 7808630.306 5645721.963 33451975.3 34137530.21 39454605.24 33233702.39 36871440.78 37029444.98 37484599.82 35202008.65 35865340.15 39141137.23 38434187.82 37779558.16 37605964.8 37017032.07 35797005.46 32108574.47 34049897.62 37884718.47 36379477.99 39960255.63 36727611.66 33681021.31 37080779.44 35759750.39 33777067.99 36687757.17 35945361.22 36225343.24 38264902.7 39713203.1 36150390.64 36297310.65 37469335.75 25799792.63 36594296.24 38957425.95 40581160.9 37335567.2 37793212.76 32713923.93 37481030.12 36520932.09 7771948.068 7122372.862 685426.7561 3661748.925 9544875.871 10149311.73 36167050.02 36070753.45 36675433.82 38593176.62 31377199.97 42418881.59 42360462.06 44224368.1 44715345.55 30863861.53 27825508.64 32346389.38 40361492.49 30868822.23 33648884.35 33779822.84 40426092.39 37274846.41 36103785.33 39148354.97 31363641.27 37398776.52 39467844.23 36376923.09 18189607.46 29182671.26 40180629.68 37682588.36 31041475.83 19478391.47 38821364.49 31329120.31 31160452.26 38276838.2 37578053.22 39983089.9 38207861.41 37770527.29 40155857.13 41445487.02 36273791.16 35858783.23 10042295.12 9869323.278 2867104.372 3031954.232 9716603.899 9820283.376 39006377.85 35849835.53 39180323.37 39827177.7 35427799.37 43378482.76 39033448.78 40465061.34 39953076.38 32574526.57 29456071.5 35714679.22 42692330.07 40055511.51 36687218.18 35860010.75 33868084.31 35801216.55 33019638.61 34985037.55 28996537.89 35767293.26 23782977.06 36396063.95 33405856.07 33702079.04 32618994.75 35396791.2 34588650.41 34943812.97 25800405.42 32726077.39 37079399.14 36658283.34 38883988.59 37755947.72 40814980.35 37823110.35 37416976.15 9662843.823 9479871.895 3387373.967 28923357.43 548.7788_29.6 - - - - - 548.7788 29.6 4 548.855_55 142990.1343 0 0 0 0 1210844.552 575811.1644 509597.8296 0 736573.6826 680572.2851 592738.1467 0 579730.3429 500809.8193 0 333887.0294 381766.4152 461060.8025 773864.5637 0 0 453992.7866 855789.3935 1024629.065 0 666421.874 400630.9261 865301.9031 745070.0497 0 909216.8829 672495.132 883524.0124 822131.4553 525209.7751 0 0 0 648522.5018 881905.1651 0 699068.0941 1104873.72 0 898937.4733 0 0 0 0 0 0 352093.5471 0 0 491720.9824 0 671759.9488 455703.8516 632497.6561 0 803867.0555 1394213.094 0 503998.4397 448567.0812 507032.429 568175.5022 447029.2566 865701.1083 0 1071342.233 0 0 0 815114.5079 0 0 671073.2789 574063.9124 551841.9517 711611.4656 539387.5596 783504.7062 0 450206.9007 481576.7989 688026.221 586298.9915 842882.9802 648940.3842 0 668995.3122 0 0 0 0 0 0 0 713740.9141 0 930940.0308 623090.9842 450737.9281 0 667695.6719 0 0 0 0 0 0 0 391886.0503 0 0 0 0 1127786.994 612649.4188 0 0 607018.8783 263477.3743 565981.0035 0 0 0 0 0 458402.318 612542.711 363800.1471 902130.0089 700322.2027 0 0 0 0 991881.0327 0 0 0 0 0 0 0 0 636253.7474 720834.2514 697768.2735 0 727935.4477 0 0 864492.0801 0 510093.2509 0 1297608.686 950531.4391 977424.1544 0 836312.2325 656225.0413 0 0 559149.7437 0 327172.8982 0 323874.4576 0 633003.4451 744469.4875 607106.4062 0 356536.4244 0 718306.7248 0 706975.1292 646787.1214 558763.2364 0 0 0 0 0 246414.9302 548.855_55 - - - - - 548.855 55 4 548.8585_50.7 0 0 0 0 0 406441.9192 191245.4588 0 0 159809.5042 18302.17616 82809.55621 6486309.39 169284.6551 6783.382833 0 0 0 8276.240434 0 0 0 0 0 0 0 145647.9676 0 85806.22784 0 0 158981.0369 0 0 137762.1267 144317.5704 0 0 0 126026.0909 175433.1844 0 0 170069.2967 0 216885.1063 0 0 0 0 0 0 109063.3013 0 0 185538.655 0 0 0 0 0 427846.5325 761533.2356 0 502403.4643 176326.7885 0 242320.504 0 429589.4576 0 928454.8725 0 0 0 305208.6127 0 0 0 666105.9376 0 928000.6453 0 770108.4958 0 2725534.496 0 318181.0451 238144.7102 397595.6851 0 0 640903.2067 0 0 0 0 0 0 0 136134.6994 0 392132.9803 180357.6333 0 0 161707.1417 0 0 0 0 0 0 0 0 0 0 0 0 735342.209 354139.2474 0 0 0 0 349077.1418 0 0 0 4085407.653 0 0 0 0 269176.7499 448433.3894 0 0 0 0 556855.5282 0 0 0 0 0 0 0 0 250981.1338 0 200947.6486 0 448913.3714 0 0 855836.7386 0 0 0 1252558.189 0 960245.4798 0 445580.2949 0 0 0 221239.4707 0 0 0 0 0 0 0 631739.4945 0 0 0 768030.5589 0 268586.4631 329282.3558 0 0 0 0 0 0 154382.9573 548.8585_50.7 - - - - - 548.8585 50.7 4 548.8706_34.3 0 1562998.755 1601336.794 2120503.439 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1364575.313 1819929.185 2344672.42 2266472.635 1499240.522 1706147.632 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 965012.8448 1423341.515 1755142.282 1499110.907 2035983.452 1977591.546 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 898554.1432 1724146.027 1820760.977 1551571.693 2032876.19 2094585.457 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 1736144.186 2075376.571 1731079.755 0 548.8706_34.3 - - - - - 548.8706 34.3 4 548.9972_155 0 0 0 0 0 0 96402.42553 82266.22909 68324.93935 41783.70878 60870.18997 24500.54562 0 37783.23476 75802.68656 30464.74758 0 0 74866.09959 51645.32571 92676.77568 53433.55139 113298.6501 0 0 0 77552.5346 0 33679.4142 75303.63346 33774.7115 0 59427.36307 54055.35545 37193.91515 24820.50305 0 69374.79068 55410.21562 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 40312.75254 117391.141 85397.23137 0 28613.70918 78794.92356 93729.60907 0 0 53130.68895 111464.5231 71333.37301 38721.29596 0 41970.12035 56812.72986 70624.72744 49011.23715 0 0 0 55656.88659 33471.167 100428.5867 0 33125.63238 0 0 114744.5056 31937.63241 0 37330.56904 0 28918.49868 0 0 0 0 0 0 0 0 0 0 0 0 0 0 75761.02773 49003.84229 60290.66009 29484.5407 34799.97639 104791.7751 0 35923.40704 0 0 48177.67909 32416.94168 38360.06559 42696.25424 32762.04783 44374.8363 69677.7253 0 0 0 81914.64191 39923.38976 33109.37903 0 121073.1756 63644.70913 104132.9361 117366.4552 0 47473.44894 34075.72074 42475.52871 59857.88675 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30251.69117 0 0 0 0 0 0 0 0 69460.13808 88713.61108 61575.6189 0 0 0 0 0 0 0 0 0 0 0 0 69139.66689 0 0 0 74973.22058 45244.62753 81824.48345 0 0 0 0 0 0 41826.64427 548.9972_155 C08428 (N-Sulfoindol-3-yl)methylglucosinolate M+Na-2H Unique NA 548.9972 155 4 549.0512_46 0 0 4407157.334 4500479.334 72967.70932 64064.2169 83693.47657 0 0 0 0 0 0 35519.10481 908881.4043 0 43343.77236 0 0 38862.82927 19241.25812 51244.44914 141777.1734 68327.74053 99126.75474 60627.93832 0 0 14139.39463 0 0 6257.40386 0 0 0 0 26361.50218 71117.01617 0 75306.37971 62445.05505 83159.95218 85682.75759 79013.21609 99348.45641 117807.1157 3432380.632 4006961.875 0 0 5122475.218 4583616.277 59507.72301 89849.35172 0 133169.7648 139645.2465 0 0 175520.9745 246914.6406 133545.0238 176321.3113 131504.3914 120655.5252 83716.45556 67918.69992 193552.4915 0 154470.2403 187358.454 244258.7129 121070.251 103450.5484 189404.2624 155805.6447 72390.10465 195202.0135 233722.9938 264150.0262 230796.6208 206765.1658 290473.149 169932.8509 188790.9081 171133.0326 192566.7897 0 272507.3023 257604.3452 234004.438 174083.9915 12192.7429 25596.2816 3098310.865 3888604.962 0 114506.5153 3939769.441 3990181.917 0 0 0 0 0 0 0 0 0 0 0 0 209425.9688 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158817.5719 0 71426.74947 85899.42967 33865.77834 82513.50248 0 0 2399134.167 2530780.033 134562.5633 0 5436227.6 4960916.958 130164.5562 134240.89 185401.9098 90438.55232 48491.86981 50848.06044 113559.0904 55987.97244 19376.11969 0 45281.09486 0 633425.9752 256768.5286 333526.5201 184809.2835 126187.7091 132385.712 126787.2542 115148.016 125293.7595 99078.87227 73529.61605 116967.8846 133883.0239 254341.2419 133189.7179 153472.6161 132527.9041 242997.8398 482647.4297 312423.3927 174046.5787 166821.5001 120391.9478 0 204166.9784 210488.803 80435.00098 2662085.589 4209206.736 0 124746.4629 549.0512_46 C01009;C02199 UDP-2-deoxyglucose;UDP-L-rhamnose;UDP-rhamnose;UDP-beta-L-rhamnose M-H;M-H Multiple NA;InChIKey=DRDCJEIZVLVWNC-SLBWPEPYSA-N 549.0512 46 3;3 549.2201_172.6 0 259122.8953 321572.547 320888.4441 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 157742.0755 0 0 0 0 0 0 0 0 337894.4587 349709.1218 377782.7359 256134.9306 385048.2485 349357.7796 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 0 0 0 284333.6963 246548.9276 195375.3654 113035.0911 287280.5175 320776.2105 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268374.8086 231290.1242 173400.7778 146623.3585 286259.9114 282201.6914 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307543.7897 278828.932 248379.2566 0 549.2201_172.6 C10662 Dubinidine 2M-H Unique NA 549.2201 172.6 4 549.4473_294.9 673838.9802 851767.0228 560866.1536 514714.4681 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1515759.849 1443878.55 699558.5517 304702.1025 930982.7157 983321.8659 0 0 0 0 0 0 0 0 0 0 230836.9177 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1042874.041 1500887.842 366582.1661 218215.5456 875626.9168 776675.3798 0 0 0 188763.4208 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 792092.6184 882873.5551 456783.238 196377.8131 751781.069 582652.9458 0 0 0 0 101306.2479 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1348968.947 1462442.997 663592.3862 1356694.765 549.4473_294.9 C15886;C15900 34-Dihydroanhydrorhodovibrin;Spheroidene M-H2O-H;M-H2O-H Multiple NA;NA 549.4473 294.9 4;4 549.7142_30.3 3838970.832 0 0 1252089.088 0 0 3992312.769 2749094.863 1623241.659 1511791.414 917325.9016 1931383.773 1696257.104 2574560.782 1760969.092 1777619.31 2122371.394 4291528.915 1753988.847 1691804.495 2676871.842 0 1451272.805 3617204.546 0 0 1873330.248 1473878.681 3868964.291 1705759.27 4797491.086 2937686.869 1569623.601 3835769.11 1407671.463 0 1248582.576 1389445.57 3637300.078 1718672.317 1790292.675 985268.1812 1994427.611 1417288.509 1997949.461 0 0 351085.1044 1355727.57 0 0 0 2382673.579 2477219.077 3137609.196 4892566.652 1732022.394 1824826.033 4293619.695 1995856.876 2039118.47 2904592.613 1875873.558 3134069.117 3437371.349 2120258.774 2825782.172 1352224.161 3972906.44 1567453.422 2961314.921 1984913.334 1610554.906 1119612.199 2570167.684 1189556.878 2948739.998 2045715.495 1637718.602 2351040.55 3470595.381 2319949.82 1598636.405 2308829.624 2658205.886 1141338.052 3169524.87 2549187.701 2701251.57 2665269.22 1516910.902 2059879.178 1469406.26 1804178.046 0 0 828941.3903 0 701968.9782 0 3224818.426 2313696.611 1534947.085 3676733.429 1337764.071 1528527.002 2880476.6 3324841.123 3114193.416 0 1180875.463 1918412.579 3668855.459 1310611.612 3125052.026 3010569.112 3479862.876 2539105.526 3298567.51 1445606.597 2592271.741 2425663.225 2792433.022 1267406.968 1687814.44 1454456.756 3610439.109 2822539.225 1737733.632 1849065.634 1275498.124 2653993.452 2785299.42 2633884.416 1195420.915 2502819.715 3364461.959 1942948.277 1553165.535 2910221.298 841673.4215 1038384.976 0 0 723328.2533 739963.718 1479580.776 2490577.735 3195324.425 2159483.39 2519374.997 4139679.281 2061957.853 2104525.436 3561506.631 2403988.041 0 1921595.785 1741027.297 3095506.473 4249182.289 1840682.546 1431553.397 1703937.01 1558663.25 3334248.005 1666883.806 2167508.508 2021998.09 2077954.758 1512698.711 1995838.647 2806821.383 762490.7963 1651536.46 1541641.175 2375937.835 1145562.374 482152.4791 1663433.518 2689589.704 4184327.202 1983721.181 0 1996609.243 2467397.348 915892.1708 344800.7157 2744517.035 614850.8741 866688.7936 549.7142_30.3 - - - - - 549.7142 30.3 4 549.7795_25.9 1686078.009 0 1876883.78 1067644.186 1680663.871 2610291.956 2087738.449 1145008.036 1622640.526 1715927.848 1109345.318 1386572.558 1699778.448 1684144.743 1233575.354 1153528.637 1513674.758 0 1795099.114 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0 0 0 0 0 0 0 0 0 0 0 914752.7099 767698.1396 2560251.659 2354071.641 692322.9611 827056.702 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1016143.166 551565.5254 2778406.55 0 552.5473_31.2 - - - - - 552.5473 31.2 4 552.6017_35.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 788180.4492 0 0 0 0 0 0 0 0 0 0 0 295460.4153 0 0 0 1446020.408 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 738010.5875 0 0 0 0 0 0 0 0 0 0 1042802.721 0 898170.9346 0 0 0 0 0 221717.8873 0 347649.672 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 939028.4903 1107655.368 604464.7131 0 0 0 0 0 818853.7875 0 0 0 0 0 0 0 0 0 993093.727 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 602897.8789 309604.2995 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334992.6339 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 552.6017_35.8 - - - - - 552.6017 35.8 4 552.6327_36.6 774856.722 2370831.314 1996822.254 1969759.983 3136677.806 3010115.463 588043.9466 1410821.201 1384938.142 2362710.358 2471686.775 0 0 1256099.468 0 2144505.685 2065818.36 922407.371 1790829.923 1177041.616 1277976.572 2427357.674 0 1775875.525 6148162.151 1727920.516 780047.7001 1532621.944 746523.6277 956686.9646 0 2318850.816 1454145.537 1981269.719 0 953410.0724 963327.4157 1325456.212 871944.0963 0 2414659.207 0 2287683.683 713747.7821 4343267.475 1322664.208 2186815.488 1864042.903 2762316.391 3836326.472 2429583.403 2986209.099 1519227.082 1016020.506 0 438783.2169 395402.1787 0 3455895.33 0 0 883644.14 0 2278740.873 1237894.289 1002821.049 1194764.296 1535511.424 0 1421227.489 1784983.121 0 0 486903.3767 1239261.959 4193478.889 1135920.476 640880.6964 1008724.303 2916323.891 1455497.044 0 1390058.073 2655780.733 1116043.711 2129132.21 781685.3634 1021516.684 0 3177333.835 720338.5067 0 2824710.246 2641647.704 0 1856242.754 3453333.454 2622925.431 2798373.971 2320126.852 0 306198.5917 1381536.219 1775775.03 1223064.306 612279.0034 0 1205138.444 950372.2299 0 1887061.215 0 0 0 0 0 0 2021852.081 0 0 630841.2214 1025686.5 1173268.926 1224449.366 0 1858540.727 0 2161181.17 2525536.267 0 0 1056798.623 2299006.492 1065181.266 3892216.37 1262343.067 0 0 1306656.502 700159.7128 3028326.968 0 3073459.695 2174271.194 3181338.133 3460181.815 2846530.767 3316470.661 1173311.535 663930.8833 1250325.775 981234.8658 757413.5932 657196.9849 1340072.993 1087886.911 0 0 0 0 1487780.132 3739842.988 1256628.605 0 1931973.179 0 0 631609.1911 0 0 0 0 240730.6438 0 0 1378837.3 919296.9036 947470.3572 0 0 0 0 1258440.909 2048226.998 0 0 0 3847434.621 3691059.249 3962785.877 0 552.6327_36.6 - - - - - 552.6327 36.6 4 552.6613_30 2689014.7 0 0 0 957246.1581 3582141.262 871121.9254 1370009.991 4177018.612 0 0 0 1373232.391 1048349.159 1071460.262 1665680.4 0 375527.2802 0 218169.859 1194646.944 2525522.44 990169.3232 2012492.292 4629273.439 3432992.86 559041.0834 1139569.914 1116782.143 1350497.242 1891133.858 1404973.237 1956310.219 1534989.135 2578060.653 3976538.971 0 967862.134 584121.4921 3400473.246 999464.8644 3142437.863 1509681.56 2700431.891 0 2738150.816 0 0 0 0 0 0 1074423.53 1808066.017 3146834.272 0 1281971.814 1746978.084 0 1094386.248 1967864.151 2024180.581 3495725.566 1669902.152 1901973.231 1222648.432 2456655.283 0 3788349.352 2957515.881 692345.5607 3214549.803 2568858.508 0 2201805.858 5009903.117 1148813.887 1128075.212 1353350.616 1417819.434 948859.2724 1152099.835 118847.5311 3233526.35 1678525.345 0 1501021.16 1210234.58 1885776.954 581512.3692 651722.6353 2061402.763 2387865.182 0 2291424.968 0 0 0 0 0 0 0 839768.9038 2300182.087 2829485.389 1485487.455 659718.8649 744656.6101 1029455.605 3234210.008 3392359.44 889757.4532 3719120.496 1716373.204 802520.952 1368804.73 559783.015 2038596.88 2208179.778 1598844.968 0 0 402186.1346 769854.0128 2469873.882 5691222.963 944102.0711 3342358.058 4140689.521 2895245.873 2061434.112 1543349.78 1821715.595 602737.0665 3661201.523 692591.3154 993149.962 864028.3978 1059914.536 896689.4705 0 2632250.137 0 0 0 0 0 0 0 0 1496976.946 766029.7086 1979693.27 478399.4983 400829.8971 1406059.677 1530313.721 1456593.799 0 2195107.36 1647752.887 0 1733691.033 2321683.078 955753.2419 2368636.141 924480.258 0 730405.2926 1723551.158 2278643.21 0 569371.1828 2141188.184 1898317.849 2366960.903 2020487.537 923965.0382 0 1255493.209 0 1447028.292 688213.5081 5418133.615 3034123.898 2382290.283 2557250.25 0 0 0 5909141.137 552.6613_30 - - - - - 552.6613 30 4 552.6735_30.8 6160187.329 0 4491959.482 0 0 0 8118690.391 9064686.069 1957108.47 3335485.158 6379149.826 4508368.553 5088713.554 6769308.968 8180755.806 8543467.676 9051991.395 6858034.533 7455532.031 8928583.662 5574634.102 2802218.719 4613008.887 3360270.36 0 2438120.436 5113789.753 6813936.653 6865838.985 3301677.502 5634604.573 4383922.148 5169102.436 7035336.675 6394823.664 2026726.632 3970821.803 3305913.51 7208377.623 3406542.077 5458563.22 2785116.897 4179533.524 6246394.654 0 1401988.05 0 0 0 0 0 0 4046752.066 3421428.401 5774232.372 5434407.675 6431191.1 4401359.006 6193911.682 5531665.136 5262706.79 7683992.625 2106932.815 11393708.5 7574828.836 6250793.588 6043082.426 7775181.261 6867426.11 3767609.103 7990617.161 6515820.855 3489935.625 2248872.506 5631389.332 3803421.987 8680047.818 6647935.075 4095438.713 5486074.759 8068891.254 7363231.487 4438282.572 4658237.962 9842705.247 3318644.263 6610584.166 6407957.259 5424186.046 7331023.092 6159375.345 5782139.767 3148042.065 782899.2818 0 0 0 0 0 0 5445882.403 3981551.358 5442642.366 7140082.427 6719773.421 6213767.606 6757992.055 6824304.488 7857523.514 475230.8184 4772745.249 7044194.026 1418488.352 5153908.384 6020954.12 7143695.734 9413354.868 7874114.3 6528745.727 5303745.404 4014801.615 3489951.592 8269626.674 5954009.407 8007630.779 5795310.187 5589447.328 3548764.92 5796793.96 6136054.223 4956491.446 8726829.093 6267996.419 7473670.138 5580480.819 6510588.682 7170360.002 6228821.982 3047227.757 4847872.38 1666433.496 2421314.26 0 0 0 0 1474256.561 1818996.271 6722896.978 6324099.658 6161759.215 9018423.891 6849597.682 6910099.92 5449900.103 8258383.499 5529958.7 4772049.617 7343909.657 3977229.121 4344649.32 4482814.37 2271252.256 4313812.876 2789453.961 6008962.934 8018307.218 5647702.079 5326014.029 5175634.342 8635479.53 4139410.275 11115213.52 6337228.038 4596553.93 4024780.431 4608540.037 5036626.681 2828125.888 5245646.312 2979815.083 9910334.159 7298649.325 2922721.692 5568675.274 3208531.445 3172450.536 0 0 0 2984976.309 552.6735_30.8 - - - - - 552.6735 30.8 4 552.7704_25.7 14877837.91 0 5666568.626 3956039.254 22066305.33 21488275.23 25402835.41 20739362.05 21643471.59 23954676.04 19329559.61 20447584.67 17985797.18 24208241.83 18759101.79 17367272.71 12505163.26 17756393.16 20427090.72 21157807.09 18599568.41 26080929.72 19885844.8 24800131.73 21500978.48 21178978.02 22580226.12 16830290.36 22975129.63 22301060.28 22432996.49 23705324.08 18913470.4 23266929.55 23403027.5 20778907 23876340.84 25927335.25 23318783.7 22899792.26 27798547.16 22095261.13 19197708.51 23404203.08 20478124.88 21216695.67 3853377.513 4948258.998 0 0 3746972.211 4378621.199 20432986.14 20200098.3 23303347.82 20693019.43 22985353.64 22348516.5 22832903.16 21213440.56 23053869.14 24743640.64 23814294.08 23595661.37 22754078.41 22007980.2 20933183.31 19545218.13 20945873.57 22767398.4 22997350.62 23192827.27 22546736.06 20707080.79 22730944.82 20894066.15 19945667.36 21941370.77 21047048.43 21474975.89 22997776.41 22702295.92 21045202.03 23537501.1 22302909.24 19009595.52 22348661.83 22912783.1 24387210.28 22499616.94 22003080.6 19730159.47 21096647.19 21854636.37 1557079.01 2383036.09 0 4139828.045 8379424.808 8407939.234 23211085.67 21610967.21 22285176.74 23368631.54 21661890.88 24888099.21 24273919.47 26348700.18 27107042.13 19460907.17 18729539.78 19838332.07 23642126.38 18837377.88 21434386.92 20851943.77 23216331.03 21757429 21653202.12 23434235.91 22866597.79 21881126.65 24129519.69 23479769.15 15799369.19 18135818.46 24587856.3 22094843.87 20716473.83 16091434.69 23713634.26 20108939.51 19789290.63 23630461.49 24612615.03 22156557.71 22177509.38 22988799.35 23547624.95 24251945.11 22232146.41 21613466.43 5747540.193 4205518.806 4010025.211 3568751.739 11876134.04 12994353.96 23913321.55 21876877.83 22855519.94 24081087.7 21869241.29 23835699.22 23535737.18 23937440.41 23346861.63 21203964.01 19196749.53 22694695.86 26242931.53 24253843.9 21185840.4 21898539.62 21070818.06 21488317.25 20421081.46 21272763.59 20872645.21 20674443.5 15864378.58 22180141.91 20909281.99 19606219.7 22783282.08 21704129.1 21169816.09 20838422.36 16933282.91 20304202.45 24665860.66 23266500.68 22806295.5 22471461.55 25129507.04 22354728.83 22405530.01 5395655.547 4238735.24 3468633.348 17374151.68 552.7704_25.7 - - - - - 552.7704 25.7 4 552.8544_28.7 0 2206191.109 0 1920223.518 0 0 0 0 0 0 0 0 1104275.399 0 0 0 0 0 0 0 0 2413820.128 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2742144.672 1927072.161 0 3059047.49 2089381.49 1804181.675 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 2415413.059 0 0 0 0 0 0 0 0 1374295.235 1152418.653 1881587.012 2260550.505 1189549.915 1929941.385 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1578305.843 0 1917988.019 1880558.15 0 1113650.227 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1909832.016 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1469051.441 0 0 0 1881043.221 1745523.974 2676481.16 0 552.8544_28.7 - - - - - 552.8544 28.7 4 552.9499_43.7 0 0 0 0 0 0 76342.75477 0 697373.7466 324821.8547 0 0 592881.109 0 0 239804.9964 0 0 0 0 0 298180.6655 217187.0816 0 0 0 600995.5706 0 0 0 459717.1546 0 175899.1828 0 191195.2981 483264.0757 361916.4378 248955.4314 376314.9976 0 724332.5537 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 545631.9072 0 0 156050.9994 315039.3682 546318.1113 308840.8804 0 385698.8421 0 308761.8226 249928.5979 0 231535.6647 0 0 0 137873.4766 543986.7941 347517.0279 0 0 413638.2281 0 0 0 524471.9506 0 0 535277.5546 405779.5263 317780.187 734313.1465 0 0 0 0 0 0 0 0 0 0 0 0 343256.7846 0 437619.7821 656517.8756 495822.0495 331359.049 0 431867.5631 0 0 445133.1648 0 306713.3606 304641.8002 0 0 504954.4111 0 0 0 440177.9037 181421.3112 0 224600.428 330238.4399 377102.5532 433364.6004 0 313298.4452 298069.0061 339760.7253 477532.2631 0 414253.034 0 355268.9912 244723.4344 419204.1983 0 0 0 0 0 0 0 0 0 0 0 0 492180.0978 0 0 552982.685 0 260831.1712 0 376816.1959 0 225893.7805 0 274380.6001 178524.7366 0 75792.98846 0 0 299479.9699 0 549116.7627 544675.7041 0 0 0 0 676005.4663 697106.1664 60710.67997 396379.1113 265500.9355 248628.8368 319389.0095 752503.5137 0 0 0 0 0 0 552.9499_43.7 - - - - - 552.9499 43.7 4 553.0352_36.5 0 0 0 0 525795.173 430476.3268 0 0 61139858.29 614556.6726 0 0 0 0 0 3669067.464 0 0 0 1869623.016 0 3142743.964 0 0 531057.1767 526587.1104 10601292.33 0 0 0 6074657.216 2939065.89 0 0 0 0 2803775.559 576285.3257 1159926.116 10782491.5 3654748.52 0 0 1096024.13 456280.3249 374960.9452 0 0 0 0 0 0 0 0 0 0 29146829.89 0 0 0 875588.2193 0 1961429.255 0 221309.2895 0 0 0 0 55676.88592 9582530.931 0 0 0 2658368.375 29746885.32 0 0 0 0 0 7102115.65 0 0 0 2724012.643 1788451.905 3462404.433 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 38806243.56 0 0 0 0 0 0 0 2618217.938 2790146.983 0 0 0 0 0 0 3291464.196 0 35089597.1 6181477.884 0 0 0 0 0 12549549.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283966.2311 0 0 16034557.94 10358858.21 4812601.28 0 0 0 3671198.933 0 0 0 0 0 0 0 8856941.442 0 720781.9654 0 0 0 0 13555168.48 0 4447494.575 0 0 39171349.84 0 0 0 0 0 0 0 553.0352_36.5 C06683 Ceftriaxone M-H Unique InChIKey=VAAUVRVFOQPIGI-SPQHTLEESA-N 553.0352 36.5 2 553.1279_43.5 0 0 0 0 0 0 2092120.071 0 10878886 5009878.776 0 0 0 1855502.307 0 6077836.074 0 1966631.912 0 0 1805921.628 6910656.552 3371118.326 0 0 0 6188157.971 1756293.634 0 0 12171834.42 0 3995712.078 0 4754002.895 5648451.691 8613438.559 5822507.747 8684149.408 0 18602610.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7993854.743 0 0 1298162.877 4629754.497 12051868.74 6068730.619 0 7783978.268 0 5917420.519 3977697.426 0 3050533.828 0 0 0 644074.5031 6217188.003 4540508.36 0 0 8178419.345 0 0 0 7915154.032 0 0 16763925.36 9536431.23 6027587.874 9704741.52 0 0 0 0 0 0 0 0 0 0 0 0 5535157.446 0 10643684.48 12525103.96 15594171.22 5360781.204 0 2768353.517 0 0 5486702.497 0 4935930.252 5725746.97 0 0 15210608.68 0 0 0 13296161.8 234599.1156 0 2213482.603 4055792.7 3933896.466 11741557.05 0 5513108.996 4737100.746 6474126.599 6840275.64 0 9582749.57 0 6630676.907 1857416.075 8373819.217 0 0 0 0 0 0 0 0 0 0 0 0 3692799.328 0 0 11581344.82 0 3895562.395 0 7140580.853 0 3500129.716 0 2761425.789 3948513.999 0 1844039.662 0 0 6076212.122 0 10053431.63 7771891.201 0 0 0 0 16185663.11 17824148.07 1570500.53 5700244.237 5000098.841 4590521.485 5876823.923 6879508.385 0 0 0 0 0 0 553.1279_43.5 C04068;C04069;C04193;C12116 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;Esmeraldic acid M+Na-2H;M+Na-2H;M+Na-2H;M+Cl Multiple NA;NA;NA;NA 553.1279 43.5 4;4;4;4 553.2386_41.4 0 1042266.557 1211652.741 1230950.756 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1273678.268 1092771.896 1035677.685 1004633.645 2174360.032 2128247.062 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 2000255.35 2308309.482 702983.8555 1215247.376 1733535.06 1584065.092 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 1200153.703 1332839.499 899859.877 944699.3463 860418.6897 1015166.93 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379353.6566 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 958018.3238 1063966.484 1341730.244 1134945.019 553.2386_41.4 C12661 Pantethine M-H Unique InChIKey=DJWYOLJPSHDSAL-ROUUACIJSA-N 553.2386 41.4 3 553.2501_32.8 0 0 0 0 0 0 55702.64958 82462.966 0 0 0 0 0 0 370166.8353 0 0 0 703737.1145 841319.3809 0 0 0 0 0 0 0 0 0 0 412074.4416 292430.4486 0 0 0 0 0 0 415663.1677 193197.8651 879557.7578 0 0 0 0 0 0 0 0 0 0 0 95891.83023 456949.9366 572992.7518 200623.649 999947.9621 169219.5479 0 377545.5069 243215.5916 205783.3183 976875.6718 360940.6547 167632.9757 149102.7749 198832.4872 311285.3568 615521.7128 540759.0599 254337.2422 245880.0701 378685.9936 483664.9246 248204.3684 240144.3408 601559.0749 783582.4345 299129.5258 138568.8179 177712.4229 157832.3319 336939.6881 296556.912 1022646.174 561279.3959 197661.5127 446476.153 183361.1014 308070.8932 381075.2791 266338.4276 1113986.2 77881.32711 0 0 0 0 0 0 109186.0217 298771.9561 127382.0467 252544.4063 387030.3682 523926.0471 160098.0251 237259.409 363196.465 69519.88292 2022972.053 174135.3501 150941.1631 447934.1808 162619.525 306136.3985 273203.7044 273345.0678 136681.829 387576.3611 183044.3591 140849.5588 324162.4137 930678.4166 611607.1733 858842.448 148775.5627 973384.1803 855139.9097 218203.3713 66770.45788 1169028.035 691930.7074 641481.8716 493527.9305 470780.2526 157422.0841 141410.0305 264775.7669 1457969.877 0 0 0 0 0 0 0 0 125645.2958 602958.7174 0 326891.8484 165439.5488 199966.715 536666.2161 504743.1345 197933.5904 129599.4119 0 263361.8118 0 504573.8263 400308.1257 159854.91 117397.8134 833191.6689 0 421554.6502 241355.6967 0 162067.6376 139006.553 648154.6802 129086.7357 169141.2071 0 1044265.545 223654.3511 164587.3057 544686.5815 149032.1681 515841.4577 534122.6326 533545.179 1565271.744 787462.2821 0 0 0 0 597437.5891 553.2501_32.8 - - - - - 553.2501 32.8 4 553.3208_19.9 0 0 0 0 0 0 483966.6404 73728.06429 0 63419.85789 20427.76097 0 0 455883.4573 216501.0903 0 164243.5747 162018.9609 1239713.997 227845.5429 429077.7853 508914.5341 14160.64545 105974.8305 668840.8404 0 0 0 143020.7289 118986.5891 102964.5988 9779.78279 454742.291 48081.38735 47642.98042 0 0 3819.346898 265126.1647 193163.8097 58221.43942 90729.47977 29577.4854 202048.6686 238248.7931 0 0 0 0 0 0 0 120888.5971 479675.4137 67403.67159 123197.6777 207143.0481 153942.5696 47830.16221 21582.40477 100717.2476 143466.35 77388.94658 0 1295822.241 270375.7535 0 564833.5586 34541.1538 93813.48177 0 218483.321 291759.8775 46066.49963 0 184475.9496 435499.2899 331281.6005 209523.2404 162676.3233 281177.902 306043.7666 163982.318 35449.42408 0 65350.54771 126444.8864 194831.8262 366837.4758 162962.8216 198688.2712 115988.496 26784.73077 75418.33057 0 0 0 0 0 0 448895.9708 129346.3436 283126.7698 117316.6688 143127.9311 161036.8325 82682.70273 297180.8979 0 21478.46931 285924.9296 0 148347.2926 127058.208 136304.2359 707502.0311 124029.3499 152999.7093 151154.1225 165353.0026 125050.5293 433972.2004 109397.345 0 474683.6731 117797.1019 1026542.953 182417.7064 313583.8519 0 106057.8733 117815.1959 86984.92531 121648.8596 452580.3591 89650.77286 124887.6834 83129.02109 104052.8333 101901.722 54451.55811 124518.6415 0 0 0 0 0 0 0 143587.491 367135.2155 0 81347.66868 130857.5071 251184.753 370917.7001 146383.6447 420712.5071 293301.5971 90396.14115 204494.789 151048.6022 466592.763 178864.6092 68449.39621 75952.65961 384786.2761 40910.98506 183093.9399 92913.4167 316042.8241 169257.4189 91426.38737 38865.71871 124869.0005 421690.5037 256826.1044 182370.4596 108336.6579 161005.1915 277331.6586 875622.9539 95806.05577 92987.46364 105925.1637 146715.4135 88701.07517 0 0 0 0 553.3208_19.9 C11961 68a-Seco-68a-deoxy-5-oxoavermectin 1b aglycone M-H Unique NA 553.3208 19.9 3 553.3209_156.4 346647.6933 592344.1977 477612.6446 463988.9594 0 0 0 0 0 172533.4585 0 0 0 0 0 0 0 589781.1036 536352.1516 92421.36335 0 0 5254.375605 0 246038.81 0 0 43210.93959 0 69806.11612 0 0 0 0 0 0 0 43795.66521 0 25883.52356 0 88153.28801 36431.42554 129650.5343 140326.6964 152573.3716 617791.0069 473302.4015 470305.2142 669453.699 690253.189 458129.4198 78422.97382 0 85775.16314 120399.5164 0 42446.30335 33704.65947 12547.3735 124021.0032 24116.44462 13688.44734 0 0 35739.22507 0 44156.6163 46073.38075 38784.88392 0 115272.7704 319959.8535 51469.47201 0 93890.66397 94023.6395 15221.8589 30845.28616 50749.08804 10641.98984 10119.67152 37774.38966 47466.22959 0 74294.54272 36695.01168 10985.21047 110111.2832 41022.70642 18072.24737 63253.58014 182228.7471 135079.5361 750487.1126 721794.3467 593314.0247 0 594503.636 282580.5613 60507.37717 145717.744 29319.9462 38982.06288 104910.6943 11244.80033 97240.69391 198452.032 0 426654.5185 0 0 155173.442 57865.84503 62381.79177 49872.89935 47438.17756 64966.13772 130104.9338 18564.24148 41561.70859 63926.60238 50916.54739 0 705484.2169 77814.23044 25400.73348 0 385227.2337 0 206972.3832 0 0 67633.91284 210574.1342 150760.7046 11798.25302 117589.1868 24719.98275 21680.49737 17164.74647 171151.8913 208092.9976 460905.7194 781716.7429 506759.8846 541967.8926 583528.3543 0 0 0 0 146388.1878 403817.3049 114656.4823 129857.7447 0 181268.763 0 0 0 0 214061.6331 0 118714.5551 0 0 0 0 0 231620.5402 0 0 270336.6962 0 137089.6934 122337.2619 0 0 0 106148.5714 0 0 117204.5596 250277.1596 0 0 505492.0441 538554.8539 650411.8571 0 553.3209_156.4 C11961 68a-Seco-68a-deoxy-5-oxoavermectin 1b aglycone M-H Unique NA 553.3209 156.4 3 553.3306_198.3 19106023 18322916.65 12022776.31 12116329.95 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 13999614 13336303.06 17143459.39 14396330.56 14165597.39 11314425.29 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 15889915.74 15119098.75 14360209.02 11009949.23 12395741.34 7238686.584 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 15595709.98 13454345.31 15008376.78 14272971.91 11827769 11814096.08 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 14855296.02 14617544.46 17695805.72 19034593.89 553.3306_198.3 C18955 Promacyl 2M-H Unique NA 553.3306 198.3 4 553.6297_35.2 0 0 0 0 0 0 179422.0196 299319.1862 0 387361.8858 0 210549.0851 312615.2111 221156.9923 321107.7101 513575.4962 333380.8155 0 633336.7799 158472.1836 461520.2974 0 207438.4886 279511.8756 266853.7888 293997.6896 340845.4515 325100.0382 272071.836 170998.4869 448477.1086 361462.1513 354103.6173 304789.4667 381674.0963 221695.2187 290979.0883 199531.2385 221525.4555 219727.027 354762.2936 368555.551 400635.0024 253381.3693 0 0 0 31453.88617 1274131.49 0 95742.87838 0 369799.4614 177901.9248 254336.5966 160722.7414 336791.5468 476970.961 267137.2121 293513.4484 193870.4276 494531.2847 341086.0902 993298.0022 487095.7177 428421.9378 190554.0835 339759.4718 438536.3934 318076.6935 165363.6841 715137.9509 113392.4781 81609.18102 340394.0995 388863.3398 284715.3102 170575.2262 154434.4327 518458.6901 226563.4521 167786.6613 155755.3956 398745.112 459329.2386 219391.0677 452471.3404 233558.4961 152879.5745 739939.7367 158778.2597 209705.6221 308176.3389 356311.0968 79555.62902 0 0 201915.4528 0 0 0 748321.7167 203764.1647 340661.2304 234528.1864 194510.0716 199763.4505 279057.0351 480971.7415 223125.8218 624523.8626 162851.1013 265374.9437 240335.4765 150421.894 274615.2109 196432.5212 345933.4826 498771.5181 192077.6023 165319.5617 257231.0873 189715.7983 283002.8849 770458.8556 710504.9823 397284.1745 556938.7861 612786.386 644801.3168 122503.7999 180610.0587 530335.2438 196553.223 347200.851 799499.9148 201718.1604 161448.7665 137719.2424 248362.362 260871.4519 285426.5759 0 0 0 231516.5507 0 0 158208.2971 197774.6725 189813.4683 189554.7781 295572.6178 495629.724 187981.4761 345981.0574 206720.3807 0 230344.774 279995.1297 298832.079 485872.3246 254129.46 229913.9763 0 387740.7448 242994.1429 161501.2629 187080.7334 285177.0453 564179.4533 184789.7293 164827.3806 319765.7063 281437.235 222639.0859 1223854.632 205357.2755 270379.86 274113.8511 286366.2796 289775.2769 250254.7498 0 316733.3704 381505.5527 298013.8633 0 274831.0243 808666.5575 0 553.6297_35.2 - - - - - 553.6297 35.2 4 553.6351_30.3 6963889.004 0 0 0 2581877.248 2393280.916 7072402.728 8738101.759 5451815.199 6676698.768 5056362.977 4121328.779 4100333.1 6863931.317 6672415.557 8459009.909 6494768.298 6430400.369 8752303.874 6367897.562 4719538.815 6239340.12 4502753.636 6160915.804 3152405.58 3108573.236 5898670.233 4463616.021 8393640.833 5180165.504 8208449.073 7198897.69 7321852.434 7604083.371 7065318.32 3629338.412 6061822.702 5599410.934 6993316.377 5405121.168 7822039.865 6309598.534 6315157.544 6268775.436 3328780.249 4007611.657 761729.9543 745041.3165 928676.8228 0 0 0 5182207.291 4920329.894 7134691.46 6481922.41 7271529.693 5652728.287 6036596.693 5564698.414 7751696.32 6647792.188 5044109.012 7453194.552 7418373.237 7080074.401 6995346.752 6294909.495 6481996.804 5794179.272 6514677.967 7943837.099 5834889.659 3811546.321 6528981.518 4987365.749 6047765.406 5385781.479 5695436.349 5901566.165 8372302.64 8201297.36 6458558.748 6856865.544 7542432.994 3259579.31 7083354.041 7475122.479 6970126.564 7886840.763 5957096.875 5764392.496 4939563.035 4101568.515 0 0 0 316442.9463 0 0 4807651.587 5090048.072 6795944.718 6773086.842 6343326.515 5757841.806 6755208.936 8294841.406 8462965.15 3208194.837 7663858.231 7104488.764 5548086.896 6890160.615 7277707.681 7038095.033 7398480.431 7101473.325 7011535.62 5896180.454 5400228.641 5150696.373 6586943.108 5438629.962 5407190.102 4590103.514 6545461.066 6045754.595 3489330.168 2492890.743 6585527.071 7262286.159 5966861.017 8490067.617 6080142.691 6615148.323 7939970.072 7544057.347 5397016.077 6351504.968 4108485.835 4362827.187 685228.4034 391831.4722 236219.0942 0 0 0 6942760.76 6092299.357 6137557.282 8459974.608 7183605.715 7424410.016 6257053.859 6619580.405 8036783.439 5171610.608 5882855.306 7888762.507 7437395.343 6241757.168 3972547.438 4831625.735 3846789.972 7292415.176 6995884.256 5734560.949 5772023.851 7864097.6 4089505.461 5268976.846 6834901.514 6787720.442 4289724.386 5865090.211 6295523.174 6576938.359 6628299.933 7013570.83 3889767.622 7201155.178 7617511.503 3826314.934 6397239.511 4889255.971 4243971.027 794871.8026 0 0 3983580.123 553.6351_30.3 - - - - - 553.6351 30.3 4 553.7762_25.9 0 0 0 0 0 0 0 0 0 0 0 0 0 1413715.669 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1343912.541 0 0 0 0 0 919940.4342 0 854803.7634 462811.7156 0 812098.2701 1007315.662 0 0 1243903.492 0 0 0 0 0 0 0 553521.7377 937785.8475 0 2631584.45 1033452.388 0 0 501241.1071 0 0 0 0 1343748.622 1042004.909 0 1537207.605 1189986.528 1299217.732 1365110.797 677116.7683 726111.4815 562574.4259 0 813100.2691 0 0 905233.4731 1661172.813 1035425.651 0 0 1059197.879 0 569990.1506 0 2054960.85 660119.8299 1412888.778 0 0 0 0 0 0 0 0 0 710861.1293 831526.9314 0 1139046.038 0 1564707.334 1030271.051 0 0 0 0 0 1275757.785 0 667158.6256 1954409.396 1622945.806 0 722739.9703 1173350.804 869646.9526 0 0 0 0 0 535191.9488 0 0 0 1210147.251 0 1757279.031 472717.1203 0 394536.0217 509084.084 0 1322079.497 0 1293320.293 1197874.65 0 0 0 0 0 0 813151.4898 1102024.375 1606955.319 1039008.343 984409.9798 0 1252392.013 588753.666 1174122.379 0 0 708271.6188 0 841474.8791 0 1336897.492 0 0 1228811.589 1186694.374 0 917058.4255 0 663066.3485 0 2329233.108 0 468917.6238 398846.1321 815122.7475 0 0 0 0 0 1699759.743 715470.1941 0 0 0 0 0 0 553.7762_25.9 - - - - - 553.7762 25.9 4 553.988_19.9 0 0 0 0 0 0 25774.30279 31715.07074 0 22302.86363 30197.43047 0 110350.3475 19784.45502 22171.53675 0 192461.0896 27022.86674 24511.0724 28808.14544 406005.3072 0 0 22183.80671 0 0 0 23333.53999 60551.76962 17507.22774 0 0 203293.7359 27338.91399 54673.31005 0 0 33105.41021 48428.0938 0 0 32909.57019 36292.33974 29730.40524 0 0 0 0 0 732550.585 0 580093.3465 17445.98117 8041.931802 21323.95953 8468.002119 0 257938.4335 25168.54579 85367.11218 38050.83158 11213.37834 289737.6635 77447.72683 38665.69568 41002.8214 65576.19413 19224.11034 7372.163392 18177.7176 0 32902.02706 122234.235 30573.24936 11034.37743 0 42674.99488 13374.71393 602809.7655 71872.85199 49957.04069 85271.1099 50640.29437 0 34337.88724 0 55463.20486 33862.04986 43609.33145 8377.779241 82835.41328 28467.2997 0 4462.234771 0 112372.6497 1906475.608 0 0 0 0 0 68363.2757 124153.6484 0 127007.3279 531741.0433 206544.7738 444947.538 0 0 0 0 98071.80733 33673.19177 207814.6009 161161.0915 0 0 58336.89736 50563.26535 79863.02848 977439.322 0 0 0 0 0 0 0 0 0 0 98776.85768 0 135477.9755 26098.42011 85399.98368 104223.4218 16736.91831 0 0 0 0 0 0 0 0 26478.45602 96638.77122 70016.97164 91160.9445 85177.20018 122046.1379 87123.98343 79766.26531 90123.73653 0 0 0 159030.0219 13707.88084 14857.72853 92099.7369 43963.75271 0 60639.42745 1251095.077 76865.31223 0 0 0 117613.9767 33286.43085 8804.016881 30140.20768 106488.0182 0 0 21768.34773 89567.84226 64711.75663 127073.4058 0 61660.87356 0 61771.97553 357034.8702 0 0 12793.30791 553.988_19.9 - - - - - 553.988 19.9 4 554.1026_219.7 4064296.71 6724464.843 5200347.827 4020970.069 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 6486289.403 5151284.843 6311864.051 5978177.845 7074029.419 6596610.29 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 2559214.272 5709229.344 6000358.198 5940284.271 6947002.545 6711815.119 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 3215829.367 3258238.556 3721835.908 7053306.215 5865137.867 7468116.806 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 2768539.723 3286647.276 3270876.04 4925462.19 554.1026_219.7 - - - - - 554.1026 219.7 4 554.1093_223.2 3485684.148 2401166.719 2555433.121 3523884.234 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3874622.362 4059446.83 3114173.441 3272625.174 3540565.929 3934012.867 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 0 0 0 1999400.152 1443098.93 3156184.769 3858502.603 4093247.099 4281822.046 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 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Mometasone furoate M+Cl Unique NA 555.1066 222.5 4 555.2949_75.5 0 54233900.75 277001445.1 265751711.1 0 0 0 0 0 0 0 0 0 0 0 2587393.371 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 266127117.1 269825804.2 59970978.68 31659609.27 295524219.4 285467137.2 13154355.14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13165168.76 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 256782063.1 268574000.9 28914114.54 28795832.12 261110881.5 270357250.8 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 263225.5561 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222792813.3 222647511.2 27913395.66 0 214636216.5 216739434.2 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 205105926.8 232135163.1 0 0 555.2949_75.5 C08797 Cucurbitacin E M-H Unique NA 555.2949 75.5 2 555.2996_287.5 3104660.021 0 0 0 2765520.667 3339952.925 3328363.346 3052049.288 2920168.787 4074516.222 3352126.592 4830038.075 3887974.788 2514124.099 3336718.474 3291413.656 3141961.235 5259058.296 3075648.562 5095598.495 3451864.068 2011608.538 3229148.869 4183312.947 4347426.497 3709815.275 3836030.665 4038213.852 6295221.812 4701086.585 4501731.667 3710394.004 4830080.944 3178495.097 4093974.37 4764681.376 4584620.633 5823511.769 3394165.88 4752786.356 6654433.409 5879739.557 3074176.018 2941806.813 4107007.557 3582619.263 0 0 0 1976711.592 0 0 1069390.803 2929722.403 4315145.343 5262275.742 2690310.947 4285148.461 2537243.235 5592989.306 3047990.221 6079629.884 3257616.92 1610104.736 1374812.432 1751426.593 1766517.936 1490862.483 2522359.373 2621424.438 2043733.102 2203346.761 3224540.351 2831791.769 4464131.579 2112172.651 1925864.761 2674557.938 6467672.486 2179809.118 2998903.616 3574455.635 4100189.191 6326441.466 7518825.797 3103206.265 4550647.708 7258049.047 6440395.039 4270816.846 6838279.529 7899506.466 7500967.537 6188071.298 0 0 3929544.504 916925.7673 0 0 2187848.255 0 5035207.553 3507932.937 6873031.708 4055181.271 5076465.837 3193981.63 3752995.629 3283086.53 3563662.581 1877268.842 3134458.968 4086442.784 6149705.59 5642151.406 3058673.427 3215724.924 7841266.512 4650029.694 6148957.021 2537618.035 5372900.464 7722333.864 3043508.604 3369505.747 1798759.915 5922423.796 2178089.745 5621980.658 4561667.562 5202495.095 7114612.874 4381378.244 4255603.633 4258686.947 4552524.352 4840861.329 6471863.02 7142894.035 6398701.24 5220371.703 0 0 647752.8433 848103.443 0 0 2222447.278 2444592.006 2883914.238 4336878.794 3500948.005 3642426.463 2594766.482 3543753.694 4938899.405 2787572.351 3538157.851 6738418.93 3615755.577 2988946.392 3568725.633 4021370.037 6955897.47 2800414.987 4804350.998 4174957.891 3923152.473 4991014.91 4947950.652 3500097.979 7030316.277 5464976.558 7652102.718 7459422.042 7648902.787 8917138.276 5668951.109 5830806.208 8022315.989 5948311.282 5203376.922 3717880.653 6387615.154 7322341.914 9565796.221 0 0 662857.3482 4565878.369 555.2996_287.5 C08793;C10005 Cucurbitacin A;Integerrenine M-H2O-H;M+Na-2H Multiple NA;NA 555.2996 287.5 4;4 555.3471_235.3 553852147.6 667872699.8 558960083.3 517635909.1 23456344.04 0 0 0 0 0 0 0 0 0 0 23286740.49 0 0 0 0 0 0 0 23522710.29 0 23485961.91 0 0 0 27284722.35 0 0 0 0 0 27487204.56 0 0 0 0 0 0 0 0 0 0 700285016.1 638759478.4 626728648.1 409560991.5 568666219.6 541896951.6 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 600937188.6 686587871.3 291604134.9 591935496.7 429182024.1 519722382.4 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 62622823.62 213746259.8 433758078.7 445840441.5 636700995 446755645 6377476.015 0 0 0 0 0 0 0 0 3399046.379 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 798358669.6 302345646.1 154265135 473440569.7 555.3471_235.3 - - - - - 555.3471 235.3 4 555.3727_195.5 0 0 0 0 0 0 0 77129.22043 0 0 192966.7615 404114.9353 654586.3553 235485.8637 290268.8412 149658.4171 35762.72973 0 535618.9251 71989.93627 101755.0554 194165.6601 0 475334.0813 0 0 0 483484.0731 0 0 279391.6895 0 0 199964.2992 0 96623.64322 89943.66014 162957.2969 23806.9628 292049.6348 168981.2313 0 57455.78939 0 0 0 0 0 0 0 0 0 0 0 225897.7351 0 0 0 0 0 324134.1819 0 0 0 46301.81339 383053.244 0 36771.34466 0 0 569129.2443 0 0 0 79003.48429 234722.421 321338.6577 56745.11858 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 391088.9384 485124.6851 562803.1002 132606.4613 0 0 0 0 0 0 0 0 0 0 0 0 0 255266.5823 0 0 0 25375.23199 219889.2834 0 0 0 405036.4822 456795.5496 0 0 0 129240.472 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 80396.97637 406919.299 169318.7133 274780.0445 0 0 0 0 0 0 0 0 0 0 762064.5002 0 0 0 325582.4724 137092.6671 0 0 0 0 0 0 0 0 555.3727_195.5 - - - - - 555.3727 195.5 4 555.4381_219.6 1882839.092 1611377.655 2139519.029 2233954.355 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 1413900.279 1711396.785 416952.6132 0 1109023.515 1391459.808 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 3502958.699 1738351.393 691736.3486 471131.3243 1348043.654 1137970.752 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 0 0 0 0 0 0 0 0 2600652.609 2327264.986 834272.1359 470309.9537 1166923.107 893412.1682 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2744164.873 2410062.294 840333.683 2084233.816 555.4381_219.6 C06426 (6Z9Z12Z)-Octadecatrienoic acid;6912-Octadecatrienoic acid;gamma-Linolenic acid;Gamolenic acid 2M-H Unique InChIKey=VZCCETWTMQHEPK-QNEBEIHSSA-N 555.4381 219.6 1 555.4384_299.8 437467.6987 328953.7341 336215.4487 351103.1767 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1170050.959 1290670.636 849860.0841 0 546691.1461 833690.0665 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 0 0 0 0 751820.7951 1148595.236 437599.3059 273535.694 811151.6438 933019.7722 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 894243.9539 1113920.384 841795.6979 458194.5713 850830.2763 726952.7447 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1458456.932 1728458.349 1142095.262 551557.6777 555.4384_299.8 - - - - - 555.4384 299.8 4 555.5852_221.7 0 2299456.347 1645432.885 1420851.759 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 1944550.469 1726083.995 1597880.913 1866571.431 2295040.537 1885870.011 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 934807.8584 1054681.682 1310135.865 1303432.215 1918654.657 1869946.557 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 1080025.471 1512930.813 1259272.414 1335667.801 1691408.392 1384402.028 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 1682674.207 1237465.589 1391576.646 0 555.5852_221.7 - - - - - 555.5852 221.7 4 555.6314_31 11778790.35 0 0 1548522.37 6970270.351 5767814.846 11195260.5 14301991.51 9579379.399 7511552.121 11750520.15 7176285.859 9535878.22 12052921.11 11193138.87 13827961.76 12179757.92 13674015.9 14569114.47 11187031.08 12945480.46 8586761.636 8660525.318 9508383.37 7848528.338 7409108.743 10620783.4 10766026.46 12595227.85 11333763.15 13377050.21 11736797.19 9842897.962 12468011.78 11774081.2 6246667.815 12461547.17 8374473.799 9906682.386 10542807.63 11431163.61 10530603.59 9866723.903 10287107.43 5375215.993 4450974.322 1820684.046 3904602.264 0 0 0 0 9233489.387 7711123.07 9236059.711 10635295.64 11283646.98 9344350.59 8849063.041 11588661.85 10134700.54 10250142.21 10052644.31 13066416.8 15066000.89 10240374.28 11990636.54 10275817.06 7513553.424 11880378.5 11072716.17 11803594.91 7709424.1 7219604.869 12162209.43 8759238.286 12033190.97 10292878.5 9458979.99 9355105.741 11560115.49 11845971.68 10458126.67 13375533.68 10951801.97 8482994.234 12544795.99 10495128.37 13663424.96 10635226.19 10986618.56 10780454.69 9471885.328 4082497.491 0 0 0 1601726.314 1479236.301 1341807.533 8199222.555 8568765.272 11193807.03 9770956.158 8158854.925 10222856.91 12730286.99 13432175.53 16706314.99 5424715.147 11563016.99 11329208.75 8289097.769 11405947.37 9692833.553 13044251.46 12260972.93 12009690.33 11274618.59 10909457.33 10679968.61 7507217.877 12861189.96 10312805.44 9901551.806 10740335.57 12879164.04 11614313.12 7243113.791 7517564.063 11926422.61 14485441.49 11691222.02 10092410.88 13231493.04 8683583.846 11771933.34 11683087.21 10922440.11 9818288.575 6644115.564 8370370.164 0 1339800.687 6567120.191 3996341.598 3311016.831 1746790.721 11281025.73 9853915.794 11358920.28 11983895.02 10587907.55 10476171.97 10579553.65 11958660.9 11129059.09 9498343.586 11254376.61 12239748.65 12025124.71 10069343.44 8362818.491 8323586.435 7358617.964 12128457.75 12150091.56 9759457.198 10924692.29 14524913.31 8956391.249 10097677.64 13752569.79 9094137.422 7307714.847 9010859.101 11890498.59 9365445.743 13582238.59 11898688.04 6779426.12 14486093.26 11158411.89 9224331.221 11910064.34 9368695.025 8849367.505 1903082.777 0 2998796.454 7230831.27 555.6314_31 C08641 Gentiodelphin M-2H Unique NA 555.6314 31 4 555.6828_24.1 0 0 0 0 0 0 0 0 0 1290006.958 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1625657.894 0 0 0 0 0 0 0 0 0 1546939.963 0 0 0 0 3047680.036 0 0 0 0 0 0 0 0 0 0 0 1731115.772 2439463.744 0 305758.6666 2236976.736 0 2535207.047 3650054.588 1331242.535 0 0 1943294.855 0 0 0 638828.1819 5024960.18 0 0 0 947495.4147 0 0 2492288.296 1883034.407 0 1924316.309 2381240.804 0 1965806.166 2212098.774 0 797288.8549 0 0 0 0 0 0 0 0 0 0 0 0 0 2375913.92 0 3428784.82 0 2972612.656 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1132532.154 0 0 0 0 1295328.657 0 2515449.9 0 1894920.141 1358382.796 0 0 3076759.219 0 0 0 0 0 0 0 0 0 2175406.102 0 1409749.248 846747.2911 1156238.231 0 1996306.584 0 0 0 0 0 2894252.92 0 832322.5459 2312804.812 0 0 0 0 0 0 0 0 0 0 1861322.483 0 0 0 0 0 0 1715597.881 0 0 5942826.126 0 0 0 0 0 555.6828_24.1 - - - - - 555.6828 24.1 4 555.7927_26.2 836813.2867 0 0 0 1045163.443 830019.6115 1136495.984 782212.5238 754534.1131 1710508.557 1419954.596 571602.2811 627867.2803 799295.2636 824942.8522 960573.8715 641143.0918 1023294.766 753079.8053 987234.9968 1282073.75 1041158.622 653311.4513 935769.5486 943063.3825 1135554.659 837523.374 521491.5035 862113.2304 726404.4743 679380.6727 826911.919 604199.0182 733146.8511 2799361.667 809376.1754 1662729.683 678149.3154 882603.3634 639737.3202 862926.1117 709302.399 550079.2758 996812.7904 736722.345 1081163.825 0 419998.9335 0 0 1554537.081 0 996739.9369 968784.6266 1148863.273 342170.9829 0 662205.6808 924056.4991 945674.5921 1288247.014 1193962.696 366001.4771 1587971.757 1233918.085 1230032.398 753425.5867 500356.139 1356128.207 1444182.885 839901.0322 765458.2466 872062.3023 1143752.436 579197.9086 659305.4004 892465.388 1041492.653 1142652.075 1062891.904 736723.463 1093026.42 1025366.529 0 1005630.729 726402.2021 1744186.1 602303.6401 1260953.764 593289.9029 1058748.031 521130.8269 877025.6055 493550.5 0 0 0 0 0 0 1511601.323 1244048.662 713361.5066 1094048.392 363130.5361 945431.3323 967771.3105 552903.1248 1012560.561 746665.52 645997.5318 842737.5919 812879.8546 538056.2264 1089295.292 676147.0127 670774.5826 833877.166 1301290.339 861472.6419 1376862.797 1104290.853 1169382.284 1320180.516 553076.7607 562254.197 957557.0534 845444.0792 816204.4974 631412.1156 2038051.293 1640465.609 473897.9055 733090.7764 582746.1721 1422558.715 847095.8238 827066.8778 808997.579 551963.5518 1759810.768 1517994.415 0 0 0 0 0 0 1376022.073 951029.1415 799495.803 1158795.414 848048.555 1025118.994 1188111.385 1054858.678 807684.5424 2747922.966 645792.5858 952803.7578 945915.6248 192008.7517 1178599.177 1130839.491 881342.5528 910257.1653 958535.0625 1024948.289 1032408.994 467091.3085 0 1475697.291 1208453.681 570236.757 693985.1307 822163.9488 681692.3687 845381.8039 422605.4916 1483127.004 898801.6686 759855.2527 743387.8492 697789.4042 672772.5464 813931.0091 1033841.185 0 0 0 626428.793 555.7927_26.2 - - - - - 555.7927 26.2 4 556.2973_75.8 0 13225672.57 81770169.93 78085134.53 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 78576422.94 78188256.81 13540433.19 8374540.669 96745547.07 93919247.63 0 0 0 0 0 0 2355872.507 0 0 0 0 0 0 0 0 0 2355584.003 0 2355313.531 0 0 0 0 2366700.871 0 0 0 0 2355558.759 0 0 2369941.131 0 0 0 2355471.306 0 2381997.441 0 0 0 0 83613763.52 87979721.96 7859316.2 14531932.87 101035062.3 104348932.8 3575961.06 0 0 0 3575098.602 0 0 3576014.963 0 0 0 3575788.71 3575137.612 3575425.57 0 3575975.954 0 3606108.768 0 0 0 0 0 3577110.057 0 0 3574890.081 0 0 3582854.336 0 3579855.121 0 0 0 0 0 0 0 0 0 3576639.11 86688821.84 86308971.78 13638722.07 14169802.84 91924551.26 92087621.11 0 0 0 3236248.518 0 3236285.912 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3236281.757 3242015.092 3257476.975 0 3253356.524 0 0 3235961.633 0 0 0 3236825.848 3236132.775 0 0 0 0 0 98224358.45 97190555.24 15270854.93 3236752.643 556.2973_75.8 C07545;C20590 alpha-Ergocryptine;beta-Ergocryptine M-H2O-H;M-H2O-H Multiple NA;NA 556.2973 75.8 4;4 556.3015_288.2 0 97671.59255 185454.5765 170382.3222 0 184335.0532 272434.1039 296248.951 410651.6745 147153.8158 673035.774 414734.604 149402.4692 177071.6017 264420.6743 230033.1214 205064.8067 447112.3949 427473.344 196786.8674 282292.057 589533.9418 611832.1807 346842.6918 411501.5643 216694.2708 347861.0225 314398.9335 174149.1849 169795.341 428873.3885 180404.5531 356509.7879 312070.2227 324331.1799 371320.4145 597797.7911 331058.5668 542355.7716 269128.6923 323960.9943 474360.105 147702.6897 345701.3929 537620.2139 736501.4704 0 1188136.877 1509539.002 0 630058.7926 0 218241.1617 186069.2442 394389.432 227084.2255 621165.8698 289423.8698 272821.9994 349146.0346 242305.9619 275198.3767 605104.2553 201760.3105 312764.8955 146350.1283 250814.7599 379306.2708 377856.381 254577.8256 434329.051 242068.1369 359184.7776 179149.8476 154275.5997 395108.9931 490015.2132 525040.0943 242724.9646 229374.9297 241769.9193 271810.3068 499268.8529 464706.9814 172394.7749 378682.2143 347983.1265 286326.5269 293364.836 310008.3727 297655.0492 247330.7173 519852.8876 227634.781 0 2965642.387 0 0 1681290.655 708646.1735 168981.393 109861.6948 236259.8832 204303.82 175123.3388 290291.0612 149801.3061 196662.9086 227348.524 206597.1309 267494.5025 337243.7905 337586.1468 228494.4785 489709.008 193427.7673 313647.2787 184767.0769 378433.381 198909.6747 72561.11545 370785.7402 217155.2212 528073.6679 305858.882 574859.8454 404503.7749 437041.9279 368753.7529 248975.0148 207272.5907 281030.6164 550328.5129 484611.235 273933.101 315631.0388 469990.2917 273096.9777 537856.4796 140089.1528 280793.4063 183958.9926 1048620.748 1634767.623 2075765.08 695072.3736 1154304.967 562042.6503 205047.1157 354646.2086 168370.4344 302345.6548 0 742899.1475 473448.7249 276860.2704 343802.2747 344012.4531 583116.2446 1069890.89 804485.454 0 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10727108.56 12759839.54 17497352.02 23056932.95 556.3209_195.1 - - - - - 556.3209 195.1 4 556.3286_65.4 0 0 354938.566 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356272.0749 317729.2478 714528.2784 636091.0643 435189.8902 339106.4809 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297102.5411 320083.7454 514448.115 578320.379 336072.9598 311273.7122 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282545.2105 271279.6005 510343.5004 566343.2304 303309.5799 307385.1043 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 0 0 0 0 0 0 0 0 0 0 0 614235.2916 302306.5824 556.3286_65.4 - - - - - 556.3286 65.4 4 556.3497_223.5 106983196 122211584.9 102129940.9 100828413.3 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 9191759.169 0 0 0 0 0 9172904.731 0 0 0 0 0 0 0 0 0 0 110656956.7 118928236.6 118322754.7 91506761.53 112946512 113832433.6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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21279916.12 29802547.11 30810232.51 29011487.27 26188703.91 26955630.15 28481381.46 33317171.68 30811910.97 29897955.29 32616721.94 32466399.03 30002454.77 30345715.71 29942716.66 30459213.49 36488814.28 29490803.04 28550257.54 24335700.56 27486076.93 3107954.258 3198564.184 2033471.695 1692002.952 4068898.233 3224856.932 22883518.22 19405660.83 29297837.93 26241111.68 27587762.01 28725642.57 30444392.02 31911103.04 37378130.23 20190048.55 29793230.2 26626691.25 25262966.53 29441344.7 25724411.88 28471022.27 30134584.01 31222453.34 30064335.68 27768931.71 23693934.88 23249788.27 29898131.69 31071428.68 30450102.04 30225968.5 29203977.54 28312532.36 30440096.84 28321112.65 32156919.02 28668139.93 26501655.62 30215961.63 34754539.33 27103406.81 31154962.6 34321351.99 28401448.67 29053511.91 24422572.17 24025726.15 5364636.235 4073802.071 2510843.966 4221657.5 5762888.47 6973244.773 24949174.22 19595614.82 28143976.12 27487397.53 27004353.52 27695958.52 30149322.01 30201891.41 25789134.34 23608953.79 25467492.27 30215892.16 26174495.98 35299408.62 21794617.2 21707276.31 16408623.2 32076389.3 29755742.62 22157004.95 23849221.15 33471427.22 30271300.3 26242660.85 27441804.99 29587706.51 27529984.16 28924346.43 34892980.91 28504223.41 38826518.48 31842378.93 25035653.84 34140119.29 34481055.78 29535766.43 31434381.58 27456681.98 28238946.53 6837580.922 6201783.169 4750279.423 27323229.63 556.5931_28.5 - - - - - 556.5931 28.5 4 556.6694_37.5 0 0 0 0 0 0 0 0 0 851218.7255 724632.7793 0 0 0 0 0 0 0 1905077.372 0 0 0 0 0 0 0 0 0 1018478.867 610500.1832 0 979369.4553 0 0 609412.3061 0 0 622204.0811 0 576977.6657 1129244.307 798101.7439 1217598.595 896822.748 0 1702192.905 0 0 0 683208.6357 0 0 0 0 0 486078.3038 0 0 779280.5116 756149.0835 1791152.399 1171608.078 310325.6073 2518881.326 1830455.234 1025001.133 1118048.867 582264.4187 1141945.737 858475.9862 1139003.098 0 0 0 0 371007.436 963712.5197 0 0 0 1441248.118 0 1714113.61 645460.3205 0 376856.5815 1448999.39 553991.4205 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2825397.293 3488492.476 1636361.784 1776105.008 3474047.945 2908288.572 7182562.323 4383562.774 2873668.535 2349831.07 0 0 0 0 0 0 1118707.889 1977351.033 3540926.751 9167195.772 4479725.701 0 3405025.801 4055752.58 2470089.286 1868949.025 4107232.133 3058624.771 3008073.958 3754345.996 1969591.536 3917744.96 4017672.365 2124320.504 0 0 1657531.334 1867179.348 2858025.483 5116714.294 3216455.311 1821612.323 2131718.274 2787915.471 2423446.047 0 0 3692025.16 4781549.662 1859186.12 2660994.613 2490447.686 3188472.83 3074107.901 4650557.99 4097533.535 3415714.355 1688003.544 0 0 0 1089357.877 0 0 1037653.382 1007957.777 5645698.775 2826096.109 2011093.244 1797819.393 2074505.991 3248664.161 3464988.785 0 5278636.062 4505854.804 3618942.853 5825627.941 1278438.579 2985298.964 2636220.477 3140392.441 2308425.973 2847751.141 1328738.583 0 2260288.189 3953606.012 9546696.988 7567526.807 2063677.694 4018285.708 4984292.369 7584694.535 3162474.166 3905778.636 2832150.14 2083553.277 2581053.366 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5384590.193 7514722.132 5014076.192 4180979.866 6218373.523 7514871.493 7611978.807 8032713.706 7215120.033 6558809.876 8246464.894 5112556.358 6016441.803 11191718.1 11642695.61 9809719.367 8024956.672 11384416.94 11857290.01 4830784.098 4927885.106 6032859.503 6213111.414 9316279.75 6308467.237 6909006.239 3945393.355 7317669.072 6912861.079 5927586.917 6386020.603 7098152.978 6673003.334 6825339.389 5481465.179 6256318.266 6785278.708 5736152.022 7639940.248 6030162.786 5110558.16 7289740.06 6940532.651 7483136.332 5961073.64 5259807.428 5930193.316 6841541.737 6624135.297 3866031.866 6763621.767 6259572.532 5101632.041 6560963.353 7345445.54 6596393.32 6028979.772 6799068.09 5465871.229 5591345.012 5724113.159 12214010.82 11475625.99 8641694.821 7543277.606 10254612.64 12376448.1 7134172.69 6076649.512 6421378.72 6317749.082 4840746.417 7157442.795 6222435.155 8768508.185 6184780.511 4653965.455 6300030.738 5219148.867 6790404.21 4351945.836 6003221.908 6438561.558 6247145.088 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65695.91239 38313.544 71566.28359 51417.28675 71614.37697 17573.59448 0 0 0 59017.10429 27523.1778 69785.12623 67931.1904 0 77367.49396 0 55167.50613 0 0 0 73702.82121 0 34141.54997 0 0 42232.0902 62971.40131 0 0 0 39974.46792 0 0 0 0 0 0 65771.11564 37595.56927 0 60041.75059 26949.11604 90129.15325 0 0 0 0 0 0 0 0 0 0 0 0 0 15365.02533 24863.97971 50282.87616 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 556.7707_95.3 - - - - - 556.7707 95.3 4 556.7763_98.8 0 0 0 0 53370.06392 99663.22216 88315.01544 126487.1019 94586.84167 0 73334.98978 72018.94856 159948.2123 82052.14774 105168.2334 80962.65374 116116.58 91707.71078 106590.9155 82093.49476 101984.1683 75156.32605 143829.7653 101249.5695 57720.11507 65619.46341 107020.2354 69588.43285 94596.14475 107917.8103 87338.70891 78734.39387 170938.7673 77462.28386 169578.9671 0 81432.28698 115684.5036 69402.0267 99578.46077 122594.9691 106277.195 105506.2453 60821.48619 69937.29834 91065.10917 0 0 0 0 0 0 69638.1717 83788.56823 93786.27968 149372.5168 86918.64588 96638.30191 186328.7618 92383.71902 134829.6043 106893.9684 137312.561 0 66554.7158 83578.35163 119102.7229 104862.9913 132317.3345 92122.97227 103321.1238 63548.86973 101956.2514 65946.12061 104550.5977 72761.54922 71400.58521 113897.559 96355.50057 83568.30144 96347.1254 113157.1946 71480.98677 150447.6086 128593.737 71937.43317 107843.1535 76760.13129 95410.78216 80765.13432 74925.41221 69381.33337 69542.41567 68254.45516 0 0 0 0 0 0 109142.5783 75698.91222 121847.1099 91589.77397 49577.34002 168256.098 114207.164 136905.2646 81843.32669 87991.21259 0 92126.97631 61524.66796 74526.87384 80843.55756 98943.97853 86405.64123 196958.2375 156422.0252 73711.95785 80506.39583 119677.0381 90740.57771 89542.9376 71088.21477 82700.33366 120036.7641 67869.12305 0 0 0 102284.7869 0 63011.73776 0 83536.07817 72225.75591 93656.57102 45048.00398 121873.5795 0 56290.63354 0 0 0 0 0 0 75417.78229 74275.02038 179346.1926 96953.66826 147343.1083 77265.89013 66195.17275 112771.0086 0 0 116671.0472 76521.13278 0 125522.3776 87942.6625 0 0 0 68508.77507 59071.34795 74109.25563 101266.5965 0 0 84047.35997 0 0 0 0 97324.27089 0 0 0 63562.55784 63577.78114 0 0 68085.90581 102862.6742 0 0 0 0 556.7763_98.8 - - - - - 556.7763 98.8 4 556.8722_28 0 0 0 0 1399612.407 2167693.176 1918788.149 0 603567.3974 1002150.71 622178.8947 400686.314 467853.3899 0 0 0 0 0 0 0 0 1394419.279 170344.7791 815521.28 876066.2628 1548829.208 143884.916 0 408692.4932 692060.6186 521145.026 409096.0394 930107.6045 419403.572 700336.8096 1262607.934 591261.6307 920453.0293 77929.58214 456019.9599 386121.1303 1374362.63 555943.065 523070.7909 2321395.336 2516171.653 0 0 0 0 0 0 0 0 683587.3236 0 0 820489.512 1519877.584 0 0 1619334.843 833754.2354 0 1177169.584 0 0 0 0 536757.2715 1166259.068 290164.5496 1353054.153 0 1612206.888 526483.8033 722295.7963 0 624524.0377 1458067.309 112603.0158 1229980.176 583747.37 833653.0526 1964305.955 870058.6855 608215.295 472591.3929 723491.0569 753160.8951 724988.1588 483272.3857 665067.3022 1022103.531 0 0 0 0 0 0 265551.6291 0 947557.6912 602459.103 576327.841 880807.1869 1203885.769 531642.5767 938043.0775 1279774.645 0 0 1295508.961 0 946012.2783 991399.87 0 2010085.239 2325042.155 2295669.996 0 0 705222.1461 547560.7559 0 0 835895.4855 0 757178.142 0 710363.1454 0 496085.839 1085818.934 677214.9955 1042337.963 354741.62 458059.8464 936352.6491 612132.5685 743247.6066 669289.4324 311469.2591 0 0 1086738.272 0 0 0 0 0 2634046.469 0 421060.884 534980.8051 1485410.968 642457.5364 668781.8619 0 790879.9183 1077675.078 1010103.134 1277751.624 1090608.876 564006.1637 548520.6227 0 0 0 1036215.639 0 877138.9362 0 484823.4513 761040.1071 394012.7744 647873.4113 903798.5786 2242797.38 492802.2724 2152499.188 469311.335 287974.4924 265226.0981 728866.8867 1013879.422 1080214.314 0 0 0 0 556.8722_28 - - - - - 556.8722 28 4 556.9025_27.2 0 506363.9363 1219926.594 0 1080505.724 0 0 640459.8073 1326328.194 480691.5157 1382540.384 1418869.727 0 2205277.429 1639749.328 1848657.918 2690640.317 2577022.829 1625745.875 1710118.336 2250115.364 0 591791.2133 556294.4807 0 410348.9856 630881.5308 1788737.68 672773.1499 482949.8284 0 319366.7645 1087469.262 970936.009 0 0 1186525.033 855331.9063 1562693.369 160829.2615 1591589.507 0 1748748.355 973351.9636 0 0 365919.005 748748.4269 801171.5065 940081.6396 866370.8283 0 1231740.407 574138.7209 1958659.157 1300482.771 586589.2814 909239.8053 408678.8581 870906.5813 603808.0233 963078.8032 909999.0628 1479861.24 4152189.19 661661.7588 684531.761 884509.14 857137.278 896553.8478 981069.1722 2296594.407 891700.1912 1857144.902 601765.8953 1120784.418 858713.9309 491520.7979 605252.3195 0 0 1103503.828 570320.2918 0 1250913.575 0 0 0 819913.6238 657487.0798 3025080.285 762549.9791 589722.0534 964101.2897 734604.4065 837512.7365 833530.5314 676744.7994 742489.4412 383340.9123 0 373324.0514 0 205953.3401 361115.312 2339646.597 0 748282.4778 979229.3735 713975.2813 1525399.903 1407149.217 0 1005493.102 868340.9365 832860.6784 1431987.606 186943.1195 1865223.699 3160390.299 605049.8652 511587.7148 0 1039319.832 1650041.867 1312929.896 0 844059.3001 722770.5656 1369244.208 0 954220.3453 846570.0398 0 1630003.461 0 412604.5468 0 423317.181 0 0 0 636791.1153 781767.5945 1490846.785 2112652.323 412110.1509 0 1499695.648 0 406401.7414 0 641787.8976 0 496353.6248 0 0 940196.6892 2888244.973 0 0 0 0 963309.5522 1181030.913 922050.3905 1538522.983 0 2014152.813 0 2204316.375 1346935.209 741876.3681 1737265.327 649637.8164 1980492.197 1541894.921 984173.0397 0 1152040.17 0 904272.3001 732614.0399 675542.6899 0 0 1856278.527 0 0 650462.0366 717198.3836 556.9025_27.2 - - - - - 556.9025 27.2 4 557.1061_45.1 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 156685.4309 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 552868.0487 0 0 133877.6067 0 0 121000.9135 0 0 0 522851.0936 0 0 262165.8544 0 0 0 61406.73587 60465.04669 0 0 0 352021.7186 0 0 0 0 0 0 0 0 155902.9425 0 0 0 0 0 0 0 0 0 0 0 0 0 351855.3251 0 102633.7785 0 1321909.027 0 0 122245.7571 0 0 0 0 80124.17421 34703.82645 0 0 151769.5175 0 0 0 434212.9837 148623.4429 0 0 386093.2895 460695.5896 79092.42403 0 102333.633 215802.8131 121568.2484 21639.64424 0 0 0 77050.73657 567112.441 261626.2633 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287099.3148 0 0 0 202590.3628 0 137184.6484 0 212290.2528 167050.4959 0 157231.9411 0 0 0 0 250117.2879 223570.8249 0 0 0 0 0 311050.9424 307478.7972 228504.9836 240465.3662 0 0 464544.453 0 0 0 0 0 0 557.1061_45.1 C02539;C10237;C10465 Fenoprofen calcium;Proanthocyanidin A2;Epicatechin-(2beta-74beta-8)-epicatechin;Iridin M+Cl;M-H2O-H;M+Cl Multiple NA;InChIKey=DWMJRBXZWVVPDB-MAMLVCIKNA-N;NA 557.1061 45.1 4;4;4 557.2995_207 1154218.987 806109.1802 852656.1649 606670.919 0 0 0 0 0 0 0 614656.9823 580094.1178 0 0 0 0 0 0 0 0 0 103273.1811 0 0 186734.2456 326379.4463 423494.6874 0 0 0 0 0 0 0 0 749220.2457 0 0 0 0 167339.0553 0 0 413287.4971 0 1370060.266 1259420.371 854184.101 651366.4312 853797.207 763278.7996 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5850.321034 279478.0558 0 0 0 0 0 0 0 0 0 147990.6002 0 0 100333.2076 126764.2245 0 0 1523960.575 1304506.018 1028098.958 839334.8256 1059613.327 973788.4913 0 0 0 0 0 0 0 206287.291 0 178439.0341 364531.6303 203080.7875 0 153316.0854 0 174935.8066 0 153699.3147 0 0 0 172825.769 167020.3398 0 147204.8263 168046.1572 159984.2123 164717.1961 210474.8678 0 0 0 157909.499 171905.9245 0 208227.301 0 0 0 167995.2902 160185.3253 144774.5152 1961321.237 1381939.776 1347137.03 1368669.965 1113517.512 1129553.174 0 0 241421.6234 249096.2717 0 222854.3784 0 199585.3988 222073.8718 167174.8991 298398.8314 251304.9252 438013.1545 0 0 182926.1331 245737.4446 234437.1238 186545.7967 166149.3574 157069.4857 160013.0217 152191.0409 207270.7297 191492.7889 288174.1275 217261.749 278775.1093 541839.4562 370660.3492 330561.6253 263246.8772 198352.4342 117023.5078 464528.1249 135603.8836 119846.8632 106871.8025 427694.0866 1424021.618 1074911.031 1290234.722 2262100.592 557.2995_207 - - - - - 557.2995 207 4 557.3_75.9 0 3028289.008 16058632.24 15212388 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16033977.14 15811639.75 3154788.627 1161040.977 16072751.96 16011492.81 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 361042.9596 315624.677 0 0 14295723.83 14574637.96 1185376.673 2407854.925 17959316.9 18516190.27 0 0 0 0 0 0 0 0 0 691466.4535 649847.6914 641027.6275 0 0 0 689581.8745 0 0 0 0 0 640762.3037 641170.6942 0 641705.2435 640986.4416 0 703390.4152 0 0 0 0 640311.6435 774074.4842 0 0 0 0 0 0 639887.6457 0 15844800.59 15475668.05 2400643.061 3910590.767 21715997.34 22202498.22 0 0 1771307.891 1874188.633 0 1768604.7 0 1803353.306 1778878.455 1768388.327 1776550.689 1767342.939 1767687.777 0 0 1808037.16 1779176.62 1806994.491 1777791.605 1868465.056 1797770.202 1779015.303 1774484.383 1768318.091 1777494.574 1786771.2 1767460.755 1782945.362 1774992.803 1770903.692 1783936.147 1844750.569 1868749.173 1878096.942 1768502.065 1826060.469 1778255.165 1770070.146 1818639.893 23592180.56 23195331.53 4241683.228 1769082.533 557.3_75.9 C08797 Cucurbitacin E M_[+1] Unique NA 557.3 75.9 2 557.328_199 9591692.069 8507313.455 6049076.611 6245486.464 651039.2112 795351.2835 946988.6696 730961.1954 760766.8398 544087.8117 790522.1191 392718.4668 388955.3251 603729.074 871506.9322 889579.6921 413907.4824 533921.1625 306878.3239 732534.5557 767129.5638 527812.9672 397030.098 819069.8615 705820.8442 521283.4239 619579.6222 894937.3228 751540.4233 918749.9977 673157.895 697927.2634 906059.437 852120.9914 704267.3844 655985.9355 622058.8193 739668.973 158857.5289 158870.7958 128400.5762 188545.7364 130952.2501 91336.44403 278641.7402 237306.1462 5844081.085 4408287.887 5750439.861 6391275.591 6605291.827 6651512.445 586174.6415 605880.5019 508261.2936 630781.3034 676717.3742 610223.7598 673698.3041 721621.6357 608702.1511 646881.3787 723846.1277 605168.1554 599932.4249 761718.2924 686395.5625 646748.8946 806149.7229 642405.6367 695391.4253 633204.1952 688536.5178 666795.1019 671348.8333 672424.3688 598644.458 592008.8345 601857.6857 623324.0177 657459.8711 719296.6385 637542.232 652732.2137 640137.4184 707541.4527 654916.2426 703103.237 716507.9471 617208.2145 603657.9678 884509.4703 614264.5234 647956.9142 12809427.23 4805032.309 2962091.064 5125163.833 3008337.339 5906293.256 534256.8607 671797.977 508928.5498 548594.792 647547.2693 725634.187 740446.2246 796169.0944 737630.3945 777318.1204 775263.0087 693391.0529 637381.571 775728.3262 672180.7776 750443.4711 753603.5287 709333.4263 926817.8477 849768.9836 934442.6097 935348.3432 748071.9631 685730.1593 734362.4301 664828.9563 782643.6377 734243.7815 464924.0642 832318.3565 625063.1079 516728.5993 745261.5039 685352.2414 567674.7628 639979.1461 919088.1086 648640.4968 836529.6508 822096.0193 793362.5414 829344.3282 12595553.18 6607933.949 2858571.995 3598724.527 3589234.062 3877497.281 865701.8078 771448.0968 719626.6086 1064375.931 846689.5751 866280.7039 801566.1287 780483.5921 671613.3989 782043.6097 843349.9881 936918.0289 718009.559 743349.34 960030.561 900024.3403 809983.7061 740603.2287 860192.4327 1028390.895 1040328.16 342536.2934 349427.7293 332397.2507 331037.2738 593767.746 388917.0163 427128.015 423033.2903 524012.9158 546799.5509 400266.8094 457375.1193 397463.6661 423460.8157 414303.5378 478787.841 464547.8558 441277.9498 10496903.91 9291945.928 4534525.432 2320040.06 557.328_199 C03916;C18898 1-Oleoylglycerophosphocholine;1-Oleoyl-sn-glycero-3-phosphocholine;Tiocarbazil;Thiocarbazil M+Cl;2M-H Multiple NA;NA 557.328 199 4;4 557.3521_225.2 14530798.41 16561392.49 14098583.8 14009455.07 0 0 0 0 0 0 0 0 1760382.069 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1586467.835 0 1628443.032 0 0 0 0 0 1622785.228 0 0 0 0 0 0 0 0 0 0 17406178.79 16366888.27 16102585.5 12613284.62 16769547.15 16534168.01 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 3259136.381 12879572.29 12029220.95 15122673.3 16777610.34 16414457.62 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 4824540.173 6802621.949 8129027.41 14345684.04 7679453.958 7870358.62 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 18354894.85 14047880.84 9833425.172 8037064.151 557.3521_225.2 C20709 Diosgenin 3-O-beta-D-glucopyranoside;(3beta25R)-Spirost-5-en-3-ol 3-O-beta-D-glucopyranoside M-H2O-H Unique NA 557.3521 225.2 4 557.4536_233 2755343.079 2835166.126 1789561.142 1904183.709 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 0 0 0 2275408.952 3562205.205 2852796.415 1465468.627 3148076.681 3151714.594 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 0 0 2722738.284 3252960.325 1472938.791 1822540.995 2429222.102 2142886.61 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 3957666.429 3121091.747 1925874.915 1784553.482 2431324.913 2715293.917 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 3911090.138 3437733.19 2807248.785 2052878.915 557.4536_233 - - - - - 557.4536 233 4 557.4761_247.1 0 0 0 0 604540.4165 705242.9995 625018.8898 1149405.118 684570.0492 947595.9297 1821960.675 1093520.533 1372298.578 331887.4544 218431.3252 272482.7414 220279.3274 519669.5784 351641.4656 729039.1183 355843.2044 974853.0796 291563.6174 591740.2523 340512.7205 269651.7593 249998.9891 376879.2098 229339.6945 1713038.967 541154.8115 1366275.207 202903.6566 847238.2726 447984.5622 597141.3443 326915.1065 769308.4499 649086.9468 581290.7639 229083.7666 523722.7518 180634.9827 619986.1504 774775.584 316335.8882 0 0 0 0 0 0 0 0 585888.3417 1205194.351 190501.7073 958553.4786 797264.0763 148014.4412 806850.4218 921720.5484 477121.7968 2298305.046 431675.1472 405778.127 442012.759 407808.4776 600836.4 179981.6302 648290.9509 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86128.72302 0 0 125962.997 103437.4786 129173.5884 4948.163822 0 96131.92812 124788.6194 274753.9091 479701.9197 562.9953_185.6 - - - - - 562.9953 185.6 4 563.0133_176.9 0 0 0 0 0 0 134570.0557 74205.70829 108140.9255 105738.0456 112130.7983 100909.7134 62534.99353 80886.4425 60335.99437 52798.96115 48375.11366 60163.78798 76336.26179 87110.62954 104181.6348 111262.1208 148467.8032 139068.9021 0 0 114972.0217 0 71852.3423 0 0 77220.23032 55549.16639 60969.66292 53177.96084 0 85874.60269 93533.96434 81833.21358 91159.48213 107103.8644 102226.9284 108480.2413 103959.5504 0 0 0 0 0 0 0 0 0 0 89212.36531 90392.3352 63846.68551 117813.6134 78217.00923 97304.54138 98781.67403 87883.14626 0 47314.92006 49569.18342 91068.96479 66376.57567 76552.89776 88038.40546 101357.6411 141642.2271 131995.4558 0 0 91946.26272 98511.38947 96474.48899 132459.23 117471.8762 0 104810.0714 104642.1244 104198.3836 115856.3458 70111.47753 149668.9606 0 68214.31033 0 67736.01184 25286.64519 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 48369.23331 66734.82615 0 48489.03488 0 0 0 0 0 0 0 0 0 95446.36919 46043.43936 99526.81308 96235.92956 103857.7745 0 0 0 0 0 0 78020.31339 0 65146.84548 117492.4253 103128.8211 0 0 0 0 0 0 0 0 0 0 0 118729.0823 0 0 89496.77799 0 0 47346.75561 42711.59553 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 563.0133_176.9 C06882 Cefonicid M+Na-2H Unique InChIKey=DYAIAHUQIPBDIP-AXAPSJFSSA-N 563.0133 176.9 4 563.2575_258.1 1393838.263 676372.8749 1644383.919 1579934.629 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 0 0 0 0 1663026.563 1172169.634 474761.396 0 1299836.116 1538945.676 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 967790.5855 1183448.559 0 0 1527701.671 1122926.947 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 332890.2528 403232.9474 2054802.661 12555.89169 572453.0567 681222.3336 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1477339.402 1124194.894 0 1475182.523 563.2575_258.1 C06512 2-Norberbamunine M-H2O-H Unique NA 563.2575 258.1 4 563.3161_194 8828142.017 8289262.355 7753452.989 7771721.16 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 7913371.184 8441615.421 7605814.701 5942781.085 7621089.087 8777803.443 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 9503484.353 8946944.244 5573167.465 6162398.506 7105559.912 7799609.602 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 8434018.445 8205792.076 6518628.918 5832155.453 7362807.48 7222793.322 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 7494723.11 7178155.558 5793821.451 9845054.185 563.3161_194 C10281;C13715;C14551;C15308 4-Prenyldihydropinosylvin;Miltirone;Diethylstilbestrol monomethyl ether;Mestilbol;3-Hydroxy-1-methylestra-135(10)6-tetraen-17-one;1-Methyl-6-dehydroestrone 2M-H;2M-H;2M-H;2M-H Multiple NA;InChIKey=FEFAIBOZOKSLJR-UHFFFAOYSA-N;NA;NA 563.3161 194 4;4;4;4 563.3413_278.4 435503.7404 651360.1371 1390348.419 316181.2615 833136.2623 1138704.919 1285917.442 720032.0295 813704.6602 929375.6457 670971.1952 1542392.575 813094.2434 569544.603 1080707.149 605716.9699 743470.0341 739693.7888 482871.7521 1045301.138 1457209.075 772915.1405 816173.0124 876393.467 511447.2648 1062020.889 1602666.733 1207372.642 323894.5285 800603.3807 636370.2347 356418.4039 579912.0157 765279.2597 1268632.973 2563943.137 1429253.652 769338.6984 1332619.666 1038170.269 1310769.746 907662.4856 614689.43 1811007.665 839593.6717 1100108.563 867103.1231 254469.4551 220893.8615 778827.1648 248205.2305 367883.4134 1518172.827 922848.1369 2502531.423 2365013.848 1665377.383 1523587.006 822092.7344 644442.5481 514170.5721 1024089.852 1018113.268 495909.7599 748408.5349 1705979.738 765651.0052 482621.6103 1296194.853 634498.7571 556945.8403 498808.6132 1589241.676 1840129.33 1147288.356 552834.12 851282.5426 624730.1615 912003.5169 1285260.641 0 1184150.553 682851.127 484672.101 514536.6106 517781.559 1468574.146 1039841.782 460507.1151 946154.6352 795730.9037 1354736.778 739788.9873 1051717.016 628118.0889 177226.1263 530045.8439 862495.137 431869.7233 1359786.955 686121.8491 1107407.518 2079087.746 1965255.928 2456825.467 752518.486 1193793.098 497753.3137 889229.3149 1072011.849 933557.6379 1247664.711 899073.3924 821689.4769 1100911.487 400367.5599 1017588.502 919455.136 932183.0082 495531.0422 1307625.613 1406215.213 621431.6492 756384.4578 1075960.772 1260773.185 838846.2081 763822.2362 286576.172 514530.4882 676080.1512 495700.7797 451171.6994 1144822.262 467434.4333 302450.9843 757664.2855 587151.2978 946056.5214 683532.2196 1519529.803 1335240.892 395550.0823 467979.8936 370628.9935 982672.9009 1094433.095 1083184.199 1778347.394 2102878.136 1481839.818 1909610.001 1279047.208 1071942.317 875687.9199 693166.8204 1316751.264 935724.585 862348.465 1338338.974 1200669.67 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1453928.921 2043691.734 835474.875 1084137.968 636808.8176 541258.7239 970563.7179 804809.9042 677704.512 682817.7419 960889.5329 665462.5923 846952.5721 888197.494 801641.8534 923125.3599 592146.7564 355106.7673 1235451.672 298179.8945 489782.1187 1175242.877 1883381.07 1443566.729 1349407.69 1320718.746 439570.5918 910602.7311 938067.2665 569437.5612 320510.8096 725093.9615 827693.3171 831419.2653 824899.253 905784.503 1483335.374 1451965.12 586793.0285 494020.0632 516239.8128 1474589.194 406769.4797 1159241.723 927131.4451 366513.7715 453127.6946 609165.2336 672129.0253 2602037.102 524275.4866 425291.5489 918669.2136 1076433.946 1635607.898 1141991.069 758110.417 441294.6169 632504.4447 242580.353 625457.5245 604114.6332 867240.6485 453174.4338 591698.743 702697.0775 492551.3917 1060296.722 326392.5398 1386044.734 1775316.829 564369.0147 642518.8918 915058.8464 1866361.296 1173956.592 630368.096 1365326.771 1727087.602 886915.8874 950463.8021 667058.5093 2161955.339 918354.4312 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InChIKey=CXEDBYAXQXFDHD-UHFFFAOYNA-N 565.0873 207.3 2 565.323_201.2 1802005.7 334044.0658 1646767.413 1164496.329 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 141962.6228 0 0 0 0 0 250138.2112 0 0 0 0 0 0 0 0 0 0 4605408.067 813058.7995 2513585.742 1974543.962 1256606.153 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 0 3659013.582 0 1283317.523 2474782.782 4334169.462 0 0 265003.1148 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2158460.897 0 2507817.457 1090243.687 1143168.056 1654074.121 0 0 0 0 0 0 0 0 0 107905.9466 0 0 0 0 0 0 0 0 0 0 0 0 0 555355.3309 0 0 0 0 0 0 0 0 0 0 0 0 0 222329.5709 0 0 0 3707376.763 0 565.323_201.2 - - - - - 565.323 201.2 4 565.3314_207.1 331844505.6 333535883 288429986.7 305066779.6 0 0 0 0 14767139.59 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 383034432.4 362096941.4 344436255.2 261470321.3 326263504.7 327355941.4 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 398669752.4 386681524.6 274795966.7 262240849.7 325084639.3 323901489.7 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 384854221.6 376650103.1 296995395.9 301764403.5 322477848.2 318710410.3 25627245.41 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 398135821.7 367966117.2 336697194.6 357798930.6 565.3314_207.1 - - - - - 565.3314 207.1 4 565.3452_237.6 0 0 0 0 0 0 178020.0192 95772.1651 97049.26104 126142.6088 60156.76259 131207.3845 113350.5641 112821.995 100610.7534 98367.08988 117811.0553 125932.7146 142751.0859 133604.8745 106894.6405 61253.67539 138361.997 132453.3317 304981.0868 0 281288.4412 0 93025.33059 160539.3791 121091.7303 139592.6095 213967.0353 159049.5137 139854.2585 110721.1362 60874.14069 96398.97241 138898.2335 133318.3067 109957.2747 109019.939 114817.9066 133631.2311 248677.6884 266344.7414 0 0 0 0 0 0 0 0 77771.87297 62681.47538 233715.9666 94876.89118 70678.14509 242486.2468 89888.3634 125451.8616 0 142506.0032 120298.579 106375.4917 176903.3798 183060.882 105653.7088 174164.5989 163771.0204 165360.5594 0 0 225848.6282 213127.5614 37056.28089 96644.73623 108441.94 132819.9431 150955.808 202203.8195 112117.8975 190704.7435 193722.3951 196238.8878 327264.3544 263682.319 157956.3412 218032.1664 191962.871 171382.0735 0 0 0 0 0 0 0 0 0 0 109317.2497 95162.68616 95654.61114 96412.26636 89406.49412 66887.47755 362405.2006 87655.69918 72777.61491 90048.56748 91070.2246 116043.033 110732.9653 96650.34336 103745.5565 131305.886 145670.8733 96812.80607 88476.97842 69963.68302 106882.4694 199238.1986 74023.52241 103581.1494 102133.0277 192085.9507 303723.9726 219271.8814 194419.6238 179755.636 179356.1765 206699.601 243755.5733 130262.4087 189372.4778 197268.3383 173519.6173 154035.7584 227872.5751 538834.6255 0 0 0 0 0 0 0 0 0 59596.64212 0 48959.07987 75847.42839 102460.5988 0 0 0 322474.3127 281782.3712 125358.066 117066.2437 94592.37294 120479.6384 59064.52462 77828.16396 0 0 57733.54692 217274.41 60007.69946 94325.63023 187422.0257 143403.5519 87133.15261 73174.5297 248216.1077 431472.2211 313689.3583 176619.6302 179338.1259 140444.3038 168072.4644 182258.6165 0 0 0 0 0 0 565.3452_237.6 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))- 2M-H;2M-H Multiple NA;NA 565.3452 237.6 4;4 565.5082_257.7 36127584.24 18701278.94 26487984.96 25257198.58 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 19137718.01 18759102.28 12761211.29 8870457.163 24256331.29 25368610.66 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 27788964.88 25035391.96 6104650.236 11078156.51 15838100.1 20738476.97 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 24836050.99 20973426.34 10510123.64 7630889.49 20854038.92 21589619.85 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 25806456.65 22902253.2 12046673.84 33637794.76 565.5082_257.7 - - - - - 565.5082 257.7 4 565.7078_23.7 1414760.087 0 0 0 1370970.804 2157089.654 842811.9323 867523.3103 1408400.23 1138235.78 1132336.62 916903.0439 654846.7391 949384.023 1075511.488 641130.9858 717541.0698 2026161.118 1287713.022 750904.7719 1324368.178 1099210.564 744036.8439 809415.1954 842761.7398 976676.3477 754979.331 1030415.022 1367054.121 1036071.927 1060350.266 1040544.441 630032.7994 617917.0615 1315873.345 567840.01 1259983.946 1389688.142 1588079.812 795599.9533 1362885.322 791170.4611 1316929.181 703387.2841 1072195.451 1862748.53 0 0 0 0 0 0 1142456.669 1084017.069 1265479.583 1749604.47 772773.5971 1061946.309 678582.9529 679937.681 832630.7437 1082401.967 1463629.471 990490.5756 1451485.873 1084313.836 1557421.105 936685.7319 786858.5235 2019517.254 940944.4391 1081852.624 1211220.709 747048.4933 1372967.098 1180885.11 1024654.245 602663.592 772869.3421 1265790.213 1053800.611 1335594.452 1191666.614 977575.8188 750541.6729 617660.0464 1527598.457 493991.1774 829189.1192 2153050.034 891173.8864 755230.1498 1317481.3 805311.3325 0 0 0 0 0 0 1274833.594 440424.0621 944537.4095 1024502.792 1653015.56 2221212.622 1049774.432 1191323.449 1325254.875 726210.7204 605582.5298 952655.1595 1281688.424 1673958.926 1107502.761 1193030.001 878445.9019 1078063.485 1775464.073 1292367.433 1217766.778 613428.3763 1262979.676 1133345.398 809104.7899 714977.529 684889.2622 1202270.426 903100.0345 0 1241468.533 562172.0658 666422.7226 1031826.656 1373950.642 939934.7276 1255232.931 1537977.49 1323292.519 1222240.306 727471.1362 687508.4798 0 0 0 0 0 0 750452.867 582496.5358 1159460.629 902249.2215 770049.9984 829515.3234 1255460.398 980509.5674 1429113.365 981495.5098 2086064.819 1177149.426 1328573.809 1047174.857 1160512.636 984655.4804 693463.1695 1015248.06 823865.3635 818657.3902 565520.4458 659829.1049 1014245.96 601459.2316 1774031.998 648829.1687 2042696.996 873837.133 884153.2646 1712771.08 754883.8631 996681.7517 1242509.581 1281656.45 1473589.565 1418292.414 1718225.718 813068.1092 859797.3274 0 0 0 356512.8619 565.7078_23.7 - - - - - 565.7078 23.7 4 566.0979_233.3 1122357.669 1262642.28 857486.0695 1354540.337 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 798179.0559 821628.0305 643748.8189 801183.4855 880174.9551 875976.6492 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1153262.575 749924.9575 1532322.709 1126143.741 1169383.507 972068.9394 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290501.9431 538931.9456 1004312.388 1042516.499 1278282.103 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 764808.835 613550.7577 538961.9882 0 566.0979_233.3 C12321;C12322 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+Na-2H;M+Na-2H Multiple NA;NA 566.0979 233.3 4;4 566.2183_56.5 565329.8817 1242434.233 346160.2993 226530.1281 0 0 0 0 1669596.162 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 769923.8487 0 0 0 0 0 0 0 0 0 0 0 0 239176.8404 422152.0807 1491103.687 834932.7622 541807.0569 592926.6989 0 0 0 0 0 0 0 0 139020.1105 0 0 93832.57895 430346.1935 0 0 0 0 0 0 0 0 0 0 0 0 1535514.652 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 553312.0157 594636.7007 681902.1207 549430.0191 330451.6163 272184.5925 0 0 1389918.183 0 0 0 0 0 0 0 475111.481 0 0 0 0 0 0 861683.1174 1448598.81 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 373093.7844 433853.4633 492598.5601 1150028.067 703005.5169 661572.2115 0 1596.53814 1042105.468 0 0 0 0 0 0 0 0 0 0 207213.4424 93884.79596 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306727.722 530902.6311 1602298.469 821124.574 566.2183_56.5 C10597 Harringtonine M+Cl Unique NA 566.2183 56.5 4 566.3344_208.6 62668055.09 56602783.23 48518284.55 64064408.45 0 0 0 0 4931499.088 0 0 0 0 0 0 0 0 0 5083491.246 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 61162841.06 72940959.92 49751056.06 40427187.8 59020101.5 69420331.56 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 64064282.48 68925738.17 40796158.09 44218021.23 55312021.37 58357454.55 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 60188868.61 58735647.54 57402743.89 53893821.38 50284698.52 57011825.48 936728.5203 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 0 0 0 0 0 0 63930038.36 67678191.07 55892910.27 63675239.33 566.3344_208.6 - - - - - 566.3344 208.6 4 566.3436_223.9 683961405.7 680766130.8 532659353.8 539727722.6 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 375946829.3 530611479.7 651457783.6 642178449.3 724692744.4 718259246.4 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 521120647.6 408417161.7 331876300 420889368.5 297403539.9 569540044.8 32609113.27 27792723.44 27683641.54 27672019.45 0 27878139.39 0 0 0 28071385.45 0 0 27955839.56 0 0 0 0 28427814.46 0 28217212.77 27938251 0 0 0 0 27966225.02 0 27703805.9 27793018.6 0 27712239.14 0 0 0 0 0 0 0 27836541.57 0 0 0 54687549.58 748897867.6 853326954.1 609118650 602857700.2 478082219.2 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 591183746.4 73448361.74 378573008.4 101332508.7 566.3436_223.9 - - - - - 566.3436 223.9 4 566.512_257.9 4553832.688 2362546.093 2556569.653 2866214.357 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 2520973.925 2032144.581 924440.1673 0 2339159.924 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 0 2804796.589 2109912.516 0 0 1844644.353 1885408.126 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 0 0 0 0 3416011.023 2893127.363 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 732760.4331 0 0 0 0 0 1827462.925 1552330.225 658460.4258 2799233.196 566.512_257.9 - - - - - 566.512 257.9 4 566.578_28 11600969.8 3537115.007 5195805.261 5293218.508 19228581.98 19891111.58 24026346.28 27446117.24 21329944.86 27751242.64 23523377.04 22766031.14 24390623.57 28545196.64 25071273.99 30273013.23 27460281.47 24411660.02 27382914.43 27449373.37 28816673.51 29786430.18 24306842.73 28635576.41 22934146.17 23223917.21 22389908.25 31154496.23 29615661.6 18422276.22 27040241.38 25443408.15 27154352.43 29474477.66 25064797.4 21139556.07 29725584.05 21352730.98 24913378.99 25268367.25 26350425.45 28448800.17 23688614.47 25826868.45 19530766.11 19583642.47 6331505.134 5703287.091 3366272.727 0 2174700.284 4344766.522 19587045.15 20338939.2 26535173.8 26673066.69 25839849.99 25380271.49 26709170.36 26238998.6 24084884.63 26678622.01 26327522.44 26225377.48 25649401.88 20805402.98 23443910.61 23996995.15 20505774.8 25379019.02 24520463.87 23978270.77 20252300.72 16860953.96 28503401.2 25969933.54 23097976.29 21306222.35 25401335.14 23630894.67 28078854.36 27400948.21 28432014.95 30184301.17 28767342.71 27211390.19 26646144.02 26414017.73 26251952.53 29221643.76 26147724.79 24870801.04 23248150.37 25028442.73 3662183.514 3319517.48 0 1688014.939 4228419.181 4759693.524 19293075.91 19505882.59 26934265.93 24355471.59 24579817.45 25468575.74 26647637.03 28700984.05 31343731.59 17007407 24359805.02 21717125.41 22720200.05 24102045.73 24170789.86 24739964.97 28212833.96 26670551.3 25241167.2 24244621.26 22098637.84 20779434.23 30747221.48 24760574.68 28593606.64 25740521.4 25891849.44 27330347.72 23973475.74 25247665.05 28626401.75 25870272.88 23791509.46 26003058.81 29455135.28 27376362.02 31072676.65 30224005.2 25053517.97 26159955.59 21687733.65 21974075.71 3972287.395 3856678.962 2360289.496 0 3904556.775 3263644.819 22943971.7 21353398.2 24766880.87 22629109.67 22545089.94 22850166.51 28078660.64 25391521.14 24328322.95 19389660.2 26465907.96 24940605.21 23022766.22 29668770.14 21207935.88 19203819.95 12401255.28 27578190.73 28712635.72 20498789.87 19379468.11 29727281.89 27746683.37 23025751.18 22939080.95 25162228.15 24703394.31 25529935.81 31921656.88 24769454.87 31792250.13 27458612.36 23687431.56 32354602.81 28241841.48 21977166.04 28084794 24184269.94 26883900.59 3496632.469 2966822.796 1808995.335 23914196 566.578_28 - - - - - 566.578 28 4 566.6232_23.6 3099133.419 0 1180189.951 1180988.404 7246712.084 6533533.97 6750926.688 7112246.817 5183066.114 9170566.169 6056638.815 3841659.684 0 8006827.161 5412766.875 6933583.132 0 5839390.231 7572860.803 6639238.308 5537708.618 0 0 7063349.136 4903538.133 6081254.776 6719501.766 0 8424875.419 6874490.958 6866481.088 7478523.91 6428336.586 7349362.398 7677547.506 0 4999765.417 6998501.795 6559901.531 6903915.152 7581742.186 7637610.73 8689022.695 7976877.624 5465852.019 0 0 0 0 0 0 0 3881922.026 6011461.45 7094798.602 7104977.46 6440624.865 7094985.711 7636463.837 5649560.396 6596776.97 7253196.433 9602507.961 7385747.53 7576876.288 5497567.708 6808309.176 6084679.976 6399044.056 7527254.802 7121277.873 8109858.494 3406135.046 4091180.941 8692807.168 9054709.058 6749555.683 4650247.735 6862152.31 6132353.941 6982777.92 7376943.173 0 6354999.923 6994071.287 5857290.696 5616643.404 7100582.694 5725333.712 8123418.888 6096091.122 5521963.512 4843406.083 5472314.252 0 0 0 0 0 0 5188123.083 1850783.765 7809791.175 5689055.73 5086469.661 7644515.151 6834437.041 9031690.046 8792518.852 3005586.483 5491348.801 5243038.322 7629739.614 5638238.274 5328906.672 5919321.768 7831499.42 7049335.876 7353798.746 6839532.018 2962502.677 2074261.757 6351976.815 5515872.43 2346033.368 5831198.163 6977751.151 7094645.285 6060649.033 0 7822167.14 6212409.98 6335721.599 5792565.393 7734810.37 7091322.22 7371795.88 5707501.413 7963782.01 9131956.516 7183311.194 6248311.694 0 0 0 0 0 0 6733264.866 3861611.334 7470069.625 6410469.332 4183804.242 6030415.839 7457425.323 9629203.965 7249816.677 5944126.479 0 5702644.114 9211935.974 8429908.499 8020470.632 5574595.431 5567562.511 7094421.858 6864294.921 4613263.057 3884607.223 6303911.38 4651709.742 4964536.009 2361735.101 6297972.353 6943637.192 7819408.062 6157821.291 6798286.817 7897826.694 5074236.544 7913025.424 0 7371195.462 6969340.88 8727651.816 6764743.356 6365183.901 0 0 0 4420955.656 566.6232_23.6 - - - - - 566.6232 23.6 4 566.6517_31 0 0 0 1393860.069 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 0 0 0 0 986099.4064 0 0 0 0 0 1089321.23 0 0 0 0 0 1113412.807 663157.6943 0 0 0 0 0 0 0 0 0 0 0 0 0 0 622527.4756 0 0 0 683200.9368 0 0 0 0 0 0 0 0 0 0 0 0 1647304.197 0 0 0 1013241.057 0 1007805.559 0 0 0 0 0 0 0 672391.9345 0 0 2213057.52 715999.4902 0 0 0 0 663131.0333 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 702826.0069 915483.1225 0 0 0 0 0 0 0 0 0 0 0 0 0 0 537541.65 0 0 0 1914712.332 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 566.6517_31 - - - - - 566.6517 31 4 566.6932_33.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 911851.1348 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 523798.3262 0 0 0 0 0 0 285731.6251 0 0 0 0 0 0 0 0 0 0 1983292.247 2035389.221 0 0 1153683.645 835790.3252 1083188.407 0 0 1191669.999 0 0 176302.4325 0 0 0 882407.7451 0 563551.733 0 3284812.084 709707.9054 1101190.109 0 0 560747.8454 162798.7017 0 0 708337.6448 0 0 160238.1648 1234799.74 0 1161591.054 821610.2402 0 478321.5832 160621.4867 1544215.502 1231963.426 0 0 0 0 0 0 2387673.142 1081652.072 1317002.882 0 858535.2434 0 1528327.472 0 0 0 0 0 1049145.884 0 1097893.176 0 0 0 1239302.526 0 1474150.492 1601614.13 1540956.304 0 0 0 0 997830.0189 0 0 0 0 0 960329.3146 0 823067.5856 0 1025356.788 0 196518.5391 1751482.666 1447994.245 0 0 0 0 0 0 0 1580759.057 0 1103644.325 0 1894217.574 0 0 0 0 0 0 0 0 617923.9759 0 0 945637.7156 1207156.646 1075081.396 1985616.402 0 1272321.941 0 441211.8707 0 0 0 1307184.947 1068793.512 0 0 0 0 0 793650.7442 0 483329.5428 1244474.159 0 0 0 0 566.6932_33.7 - - - - - 566.6932 33.7 4 566.6995_37.5 0 0 0 0 2199486.086 2920506.217 0 916779.5298 0 0 0 1494566.138 0 2147268.459 1182003.65 0 0 516084.013 0 0 0 1658293.733 0 408674.2616 1695340.795 2798083.73 0 0 1796765.894 0 0 814311.6685 0 1644770.148 1493994.485 0 0 2683900.183 625654.1627 1127433.331 662343.2581 399127.8875 0 1984945.516 2211377.308 2051932.479 357145.9473 0 0 0 0 0 0 1708567.717 2991614.414 1070371.624 1007731.8 361888.1477 0 1487139.309 0 859105.1319 2414930.601 0 1373559.509 0 1196084.759 0 0 1787574.72 0 1435698.922 1140205.01 498953.5631 626763.9749 1598880.671 972271.3045 624569.9835 1328509.611 0 2333255.749 812667.5555 0 0 725007.4228 410868.578 763680.6488 329680.9679 472255.2165 2583386.305 1821024.939 1201410.957 1824486.363 2079190.559 0 0 0 0 0 0 2094605.591 0 1448446.65 0 485884.3005 0 0 1608490.268 1745399.316 480853.9047 0 0 1344730.523 0 0 0 2101078.795 2382734.158 0 1983615.198 1190461.391 2196645.53 0 1007526.755 328817.6557 0 1525200.319 508222.8956 0 0 2907605.076 488588.4205 0 0 699230.8248 0 0 0 1410744.624 1712681.295 1183644.933 1229448.738 0 0 0 0 0 0 0 1305556.045 1242912.385 787783.2505 0 464828.6719 2226751.502 2473543.989 0 0 0 0 1607804.908 3361376.247 836783.5775 0 1088788.619 1293244.047 295510.1899 312264.4852 526592.1399 0 0 0 0 572183.2372 2314017.911 2565904.287 0 0 0 0 0 0 1401674.798 0 2350564.233 1073410.025 0 0 0 0 0 566.6995_37.5 - - - - - 566.6995 37.5 4 566.7117_24.1 0 0 0 0 2356125.559 2015029.564 1898582.782 3326198.236 1471823.98 0 2790906.498 2279687.209 0 0 2155358.382 5513917.275 5888973.197 2546664.69 3653059.611 3059149.904 3440196.497 2073119.908 0 1421207.347 2473973.394 3649982.824 897752.5657 3920566.864 1509152.015 0 2896576.944 865522.5854 1972547.115 3386420.552 1354599.849 1919639.364 2516838.009 2595161.963 1395148.654 1154429.807 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6994850.093 7550967.003 7627677.115 2911355.44 7307216.442 7414047.041 4754528.57 6547100.589 7651145.953 5927465.276 4448395.225 7574662.053 6200261.812 7623419.301 7336725.47 16157824.04 14776068.46 10587576.82 11784742.41 15595803.98 15837057.4 8555038.917 8199989.101 6543428.299 7761866.017 5452780.118 9137582.903 7903553.494 9822976.229 6499573.287 5319813.098 6628615.845 4900934.606 8150558.681 5545738.854 7546985.946 8232657.682 8967027.683 7791482.011 6674167.69 7708875.501 8689054.173 8894292.6 5086281.899 7341749.23 4214099.571 5301674.274 8968433.093 8196786.863 5985304.331 4534505.561 7042013.103 6574255.191 8026849.42 6267702.622 5751417.328 8758150.395 7411643.016 6020326.563 6989175.319 8851467.332 7545072.342 7595039.379 13212020.43 15422309.18 9785933.55 10887699.73 15753214.39 15929279.4 8057517.187 7221899.672 7670126.07 6633224.859 9354078.935 8536161.224 7979477.914 8700633.464 8310873.234 6781997.532 6832764.721 6773530.427 8102617.097 4534825.053 5544674.779 7260320.431 6318881.644 6321920.876 6714567.002 6795579.328 7381734.225 8455166.619 5633620.789 5709788.57 6600095.273 6196379.672 7634163.386 5093907.129 6932731.746 6685735.521 6118917.216 5220219.714 6372377.777 4903818.037 8798316.363 7050070.567 9269693.22 7765491.211 6719844.432 15191661.58 15372106.07 10015507.64 9443993.42 566.7505_27.1 - - - - - 566.7505 27.1 4 566.7758_27.6 3720339.425 0 0 0 0 0 0 0 2794135.677 3362168.995 7960555.184 4508586.928 3396812.598 4142877.06 650098.577 3915039.645 0 1368551.845 2044096.528 4556316.793 6391079.167 0 0 4710958.798 0 0 2802776.978 5958551.251 2699309.668 0 0 1334799.743 0 0 1319194.272 4464238.168 4436877.728 0 2669436.166 0 0 697440.3316 2071860.257 1483969.684 2506641.073 1657621.597 0 0 0 0 0 0 2732286.97 1274453.948 0 4779584.911 2796502.094 2218982.213 2185134.833 6222060.166 0 1786341.589 0 0 3172201.01 2255383.132 5351442.479 5672137.048 4367042.119 3278137.152 1212360.558 1427066.114 2496454.439 1920579.689 955694.0482 4179698.582 1670655.009 4846224.379 4964119.785 1828508.064 0 3045947.865 6019973.695 2410889.323 850913.9393 5161482.919 1937103.871 1425190.468 3903334.902 3795213.774 1771900.112 1148637.608 2909656.668 2329694.37 0 0 0 0 0 0 2642343.375 2128436.525 3211757.106 1371735.558 757208.3898 0 1190055.491 0 1556879.619 1523190.907 0 6335534.512 2113741.377 3849686.474 965198.064 2037974.952 0 4133200.563 5907016.717 2909864.896 2037371.755 899757.2673 6468510.842 0 1684188.095 2792773.108 0 724850.0008 3391280.471 3882867.038 7270347.181 1695259.494 2106080.232 3216016.039 6602478.974 3169201.77 3143420.052 3666711.727 6402760.587 2456385.548 2047951.823 3527587.909 0 559928.9279 0 0 0 0 1131119.275 1122497.228 4331929.38 1342108.843 1712747.508 881787.2255 2736572.078 0 0 0 4676718.989 4295446.087 1939876.363 5718989.272 4462019.777 0 1798789.915 1641556.966 3144647.358 1587823.885 1709477.509 0 0 4815629.615 2754380.344 5287704.324 3324143.107 2761364.923 4304533.596 2986172.546 0 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897064.0854 532398.0255 420792.6702 0 294649.0078 151687.512 0 173426.6428 0 0 0 298198.7014 0 236492.6996 251858.6655 296387.4761 122494.0632 297295.591 623294.7815 216239.1201 289545.2405 240273.7527 318743.8863 0 148200.374 267618.3284 214634.4062 0 259753.1065 535698.3694 169679.4105 557711.8321 237351.9081 872975.8008 176391.7082 0 0 0 319508.9675 223734.5417 169168.1423 0 145897.4177 0 185586.721 219191.1236 222723.7964 454222.0413 507316.8822 0 0 0 301829.8363 173191.2432 0 0 247170.0677 258475.2787 0 176810.4299 443049.1375 180735.6371 261564.1395 133401.7154 0 334546.7519 252935.1001 0 0 0 0 566.7911_154.4 - - - - - 566.7911 154.4 4 566.8788_35.7 0 368991.0196 812158.4359 743517.9722 0 0 0 0 0 668528.871 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 727962.1672 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 496685.2852 731815.194 464597.0503 458484.2859 547694.7841 598344.6655 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 391708.6433 591250.7648 481618.756 475855.9809 879668.9314 867332.8125 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 569106.9517 744885.7448 479754.0577 332652.5446 795633.2018 772324.1174 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 623750.027 898328.1681 391721.0242 0 566.8788_35.7 - - - - - 566.8788 35.7 4 567.3368_210.9 7077248.844 7662565.99 5408527.691 5688261.232 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 604918.3903 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7703018.343 8443866.136 6586484.239 6403006.261 7518177.189 7280325.046 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 8817080.907 7414800.177 4455155.044 4763474.147 7186845.413 7248988.375 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 9348128.049 7649594.488 5575261.613 4823426.409 4905160.073 5521915.512 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 9580425.222 8205275.93 6859681.141 8423520.465 567.3368_210.9 C11977 68a-Seco-68a-deoxy-5-oxoavermectin 1a aglycone M-H Unique NA 567.3368 210.9 3 567.3514_295.6 0 8805589.401 0 7845653.238 5104814.865 5256963.826 5168047.231 5347608.589 5801093.257 5190181.067 5141172.848 5144728.258 5077931.704 5214090.727 5201854.349 5322936.428 5343330.81 5385223.193 5261432.23 5129007.954 5102035.751 5213299.382 5131551.295 5210162.846 5129552.239 5046903.7 5121642.55 5148875.609 5137732.817 4948716.703 5279121.49 5361294.721 4873111.261 5011068.682 5109820.029 5176502.459 5015811.736 5105331.56 5075981.558 5310933.315 5447252.865 5248728.068 5617374.516 5436103.802 5292465.25 4964410.67 0 0 15106971.81 0 0 0 2466775.51 2530709.029 2634429.778 2569288.452 2583898.086 2445657.893 2409955.521 2477572.078 2473078.828 2583599.537 2520733.94 2548066.625 2404926.433 2393307.683 2364566.75 2401199.974 2410391.609 2403070.127 2369894.152 2399580.489 2364110.478 2519266.076 2499140.804 2417394.826 2442454.129 2428824.166 2363725.557 2386194.623 2555826.071 2368521.58 2507009.624 2350239.235 2525769.365 2388318.261 2535699.86 2404765.189 2356505.939 2558579.665 2362658.105 2473543.55 2484179.108 2435935.349 66932793.99 95007769.9 0 0 0 0 0 0 0 0 91326.05443 0 0 0 0 0 69798.98466 0 0 0 0 0 0 104328.894 0 0 0 0 0 0 205836.0026 62381.33067 62450.46326 0 29289.25796 130912.6488 0 0 0 0 0 0 0 0 0 0 0 0 90432406.22 94611693.83 86387827.71 65285694.04 63815156.03 62813384.12 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 74327438.67 50822841.09 58226276.84 52482160.4 567.3514_295.6 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 2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H Multiple NA;NA;NA;NA;NA;NA;InChIKey=LUJVUUWNAPIQQI-QAGGRKNESA-N 567.3514 295.6 4;4;4;4;4;4;4 567.3544_231.3 0 0 0 0 547067.6754 543942.6317 216436.9772 377681.6783 111127.3212 191926.0623 122566.9949 170514.6584 219483.9847 151226.0546 315076.1574 152501.6047 374385.4584 184802.4731 149243.1443 315869.4654 202969.8012 186145.6306 157846.9038 183211.5418 192507.9174 315276.4623 167955.2872 234149.3939 185905.0489 186095.6442 193962.1955 183399.6198 339329.2293 96059.86388 161749.792 134001.9935 227742.8746 180106.6365 141361.8489 292818.5824 332308.8493 266753.0571 172724.1254 281652.9344 786127.0424 238763.2385 0 0 0 0 0 0 581775.6327 644474.6484 768912.509 394731.2797 339398.2095 171160.326 146060.6623 146033.1641 198527.4548 260927.8729 134196.3431 251321.1518 158634.7572 83965.63539 227668.6995 225959.9321 113167.376 162734.5695 121710.8892 161012.2149 183908.7916 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2894367.418 3175896.131 2404960.745 2518015.393 3732376.321 2382140.835 2913671.563 0 2377033.7 2735643.69 2822600.972 2511903.609 3283055.485 4458906.895 2698065.756 2679952.982 2045399.045 2984542.959 0 1846786.014 2114509.429 2341017.2 2853765.05 2245985.179 1845472.697 5506503.182 1574613.222 2837703.858 2168840.309 2535080.558 3907356.758 2793577.776 7022725.805 6719655.318 3798209.587 3196256.681 568.7481_26.5 - - - - - 568.7481 26.5 4 568.7723_27.9 6342086.913 0 0 0 0 0 1622835.018 0 0 1682475.186 2188858.802 0 0 0 888517.3442 0 1588458.674 0 1541677.188 1790928.863 2389436 0 0 2239030.638 0 0 0 3790235.729 2962308.11 1495896.326 0 0 0 0 0 0 2758886.701 0 0 1184962.336 1470930.948 2538021.396 0 0 0 0 0 0 0 0 0 0 0 0 3914281.142 0 0 716680.4325 0 527119.7523 0 0 3655534.935 0 0 0 0 0 0 2187546.767 0 1857309.838 4008451.995 0 0 0 0 0 0 0 0 0 0 0 0 2343500.535 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 2822378.026 3108397.786 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 1258205.838 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1097079.919 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 568.7723_27.9 - - - - - 568.7723 27.9 4 568.8014_26.8 0 3320341.262 0 0 2655188.347 1695183.01 0 0 0 0 0 0 0 0 0 0 1154300.391 0 0 0 0 0 0 0 0 0 0 0 715552.0528 499271.6585 0 0 0 0 0 0 0 0 0 1342687.212 0 1083279.665 762749.2833 0 0 1083566.325 0 0 0 0 0 0 964804.4099 0 0 0 0 0 0 0 643354.5583 0 0 0 0 0 0 1439423.865 715977.0532 0 0 1438368.426 2287150.034 0 0 0 759946.1348 0 0 0 1012690.569 561801.2164 0 0 0 0 0 0 0 0 797525.9219 717006.6467 2745196.092 1594789.09 0 1070661.922 1299556.718 0 0 0 1484095.405 1512369.874 0 0 0 0 0 0 276503.1739 0 0 0 0 0 0 0 0 0 0 0 0 368521.1669 0 0 0 0 0 0 0 1154512.604 0 0 0 1549295.155 0 0 0 0 0 0 2886328.473 0 0 0 0 0 0 0 1484787.818 0 0 386331.3533 0 420620.7282 0 0 489012.454 0 0 0 2255279.565 0 0 0 0 0 0 0 0 0 0 1061133.776 0 0 0 0 1022854.757 0 0 0 0 0 968299.1586 0 0 0 0 0 0 2834726.505 0 568.8014_26.8 - - - - - 568.8014 26.8 4 568.8366_33.9 28458225.6 5789580.586 4204533.781 5153016.535 43588115.93 45681048.26 47992784.18 31412996.5 40425594.41 37258524.24 30519505.19 32416584.5 20964757.56 37160133.77 32207300.08 22683352.61 21496375.97 33450827.08 31881867.64 41464574.16 32724267.98 39951497.2 38032850.78 46880209.87 42767905.75 42156419.89 43485458.77 28899033.9 34702394.43 36071253.55 36590131.65 38621873.4 31078936.26 39221518.26 39773881.41 35481250.56 34709481.74 41148091.86 43334563.69 40868942 43223993.66 36205285.31 33189428.73 37629859.7 44965442 44710010.4 5580159.784 9496961.187 4019425.372 2825577.668 3367459.255 3913290.127 47926792.14 47833318.49 44978970.77 36957992.27 39312295.4 41381655.99 39223177.4 37742671.58 46953280.87 46770764.34 46987852.75 41699672.87 39239573.06 41771927.01 35213045.06 35625197.7 34130737.49 37529353.22 36444567.69 32665473.28 44333326.36 44996968.79 35066224.79 30732986.19 31821711.22 38283928.79 35497555.04 36796403.5 34496035.04 33447462.19 33704915.56 30261336.06 34792799.58 21221684.75 34087510.24 34372138.31 38713643.4 31462586.89 35575262.99 28775314.25 38738026.74 38614801.9 10856872.59 6826864.204 3347703.394 5025551.499 7346069.933 9055822.713 50214724.88 49407849.83 36300956.82 43813585.24 30845039.33 42122034.08 40908852.34 39058799.53 38641521.35 36698730.09 23671862.67 35453905.81 37007223.32 29499081.99 36551147.88 34772340.34 37727433.57 34033786.99 36185027.49 39731589.68 55494469.29 51859302.72 40291162.85 38060186.72 17379606.41 25442244.24 42947951.91 34196697.99 24793353.65 17932412.24 33448533.17 33021075.95 28583200.43 37875560.32 31128190.57 39622203.48 35389203 36216790.48 36293703.33 39328820.82 44841741.85 43012854.25 8677078.205 8705257.328 6002337.446 4563553.526 5129585.543 5708979.669 50695229.22 47505363.59 33888912.88 45465606.55 41731079.5 45668175.95 38330123.24 36402209.43 37688431.21 33601496.09 31959322.83 34757924.53 36448226.77 31004665.68 34408712.54 36022087.79 34516041.12 34523255.86 33812261.19 48889538.33 49331319.85 30809758.14 21346081.84 39767356.24 43866444.09 32029251.09 29614340.22 28940324.53 33587818.15 39698674.52 27459395.99 31094946.74 39110113.44 34619169.19 38745875.82 43848723.4 36865718.23 43263135.02 44474016.97 10707197.75 8222139.237 3251022.151 30653557.07 568.8366_33.9 - - - - - 568.8366 33.9 4 568.8762_31 0 0 7696611.969 4798922.163 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 0 0 0 0 0 0 0 0 0 0 6587749.909 2580545.556 1441522.528 4112071.109 5798090.992 8128102.225 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 0 0 0 0 0 0 0 3237164.388 0 1864857.794 5507403.28 3319721.619 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 8018961.04 7637269.076 3614693.911 5595378.176 7776453.45 2681506.454 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 0 0 0 0 0 0 0 0 4431495.67 2876449.864 3155156.471 0 568.8762_31 - - - - - 568.8762 31 4 568.9208_26.5 0 0 0 0 0 0 0 553394.7772 339815.1586 0 216342.4464 165332.1281 4664859.603 15282.89461 592921.95 528316.803 1100483.309 1001788.507 799079.3408 342600.4341 122503.3625 101834.4101 0 0 0 1039161.869 0 662856.5619 1171558.46 0 341132.6325 0 1323338.014 0 0 862127.2582 0 1573510.976 177840.3697 0 518821.7674 519450.8675 0 1293342.092 0 474965.9842 0 0 0 0 0 0 0 0 0 359027.7339 441570.1182 474798.6331 0 859949.0888 243353.1194 0 345202.9004 0 0 480946.7439 513368.6624 0 0 0 461626.0749 0 0 0 342327.0252 317570.2462 281403.7175 3114933.998 839827.253 489817.9773 455923.5528 0 864720.6164 0 0 963343.5291 482318.2595 0 285698.1647 0 947134.621 312891.0217 0 0 0 0 0 0 0 0 0 0 0 0 695476.9724 0 0 0 0 0 704046.2103 197174.8985 0 209785.743 845953.3382 723874.425 155855.392 0 1070635.874 0 0 0 0 726392.9165 853907.018 444481.594 0 0 238645.3444 1771661.553 0 475904.4198 521841.0234 597187.7455 2149909.497 799826.0021 0 0 0 0 0 0 0 0 0 0 0 0 0 0 460396.1966 0 873969.9207 0 2278036.086 0 1041973.826 359730.377 242922.209 0 0 0 1131706.271 0 0 0 832885.2139 0 0 517241.8161 688923.2204 882351.2352 0 0 565179.4674 1128504.791 0 791978.6855 0 320881.0218 0 0 0 0 0 0 0 0 0 0 0 568.9208_26.5 C07574 Tartrazine;Acid Yellow 23;Food yellow No4 M+Cl Unique InChIKey=YXHBBEQKMVAJOH-GLCFPVLVSA-K 568.9208 26.5 4 568.9786_211.9 0 0 0 0 96642.50036 0 670480.168 919624.6784 765993.2753 723532.965 717694.389 642392.8065 830925.409 820603.1065 623219.103 832642.015 603419.5033 620530.5595 760309.1334 893030.2806 740643.1146 654348.0003 430401.9365 690833.4337 16227.51722 58378.05267 602813.2512 0 447506.0417 231495.3518 647329.8621 343766.8254 507040.8397 539711.8113 739525.8096 187161.8859 584304.7326 527954.7223 749856.5743 643431.2322 681103.7833 661053.6437 331739.0989 508474.8706 34041.53573 13982.93397 0 0 0 0 0 0 24284.8396 0 853462.8522 937593.7295 802529.0243 738772.9221 0 596040.0981 550811.8074 625893.0019 695707.7156 535154.6926 532725.6134 705398.4207 728372.0434 735203.0283 770190.6958 436813.0252 541826.1536 745231.4408 0 0 529344.1479 651145.327 694052.8391 806117.2122 416183.5974 452152.5559 620370.7708 579081.913 853916.1778 672996.7949 542492.4216 757280.2443 501799.5828 523331.6372 416290.8003 761189.3092 492406.7043 793519.2225 0 0 0 0 0 29660.45065 0 0 0 44254.63154 794688.2602 676870.8103 1053135.654 727015.8552 739649.2588 883178.8063 617322.5101 642962.5659 138856.6742 302051.3671 609598.7102 733670.1106 549709.4337 805624.9314 566743.9102 476388.0994 421619.9883 740416.2927 73266.63745 0 492650.0004 547198.726 366624.9944 453725.5564 504647.4146 747496.9316 838271.9543 0 749455.101 779459.3938 629947.7642 799479.8587 667318.2556 407641.5861 335665.2504 457811.0795 506338.2793 650782.5303 0 0 0 0 0 0 0 0 0 0 515402.2332 516813.5847 629928.0856 620370.046 583715.9678 580720.1644 0 213167.6838 0 203844.6925 227086.8599 287521.8758 257820.1289 370386.3018 395439.8276 376053.6553 536402.5923 0 0 418560.931 324283.9204 356503.5865 313819.3167 300501.2128 954151.6835 690456.2004 880192.5426 885250.6822 945494.1903 611962.1146 866090.0005 638330.3532 728931.5486 745173.9503 866795.8533 0 0 0 0 0 0 568.9786_211.9 - - - - - 568.9786 211.9 4 568.9928_20 0 0 0 0 0 0 40845.24712 360546.7725 5377.683013 19942.48106 0 314561.1483 0 29043.60635 0 8073.074411 0 0 11175.18924 26464.40335 7728.096082 0 0 0 19657.71061 0 0 0 104434.3737 10336.37821 125875.5519 176780.9283 0 29824.51534 1110071.825 0 34401.21077 1024592.651 48907.59436 10388.64377 39893.70644 9913.89825 13515.35416 29918.28591 0 0 0 0 0 0 0 0 0 0 66036.82711 18009.20406 0 46939.2395 0 29604.66447 0 85766.42046 0 55680.91601 577566.3291 70913.21648 85623.79142 59351.84268 66995.2622 83974.40084 53529.85083 113994.6729 80193.19398 96667.71722 549834.8053 0 462990.4278 24314.82465 0 43549.29338 67766.82249 25662.64905 0 22384.72087 245730.706 270420.5016 70747.19467 67093.51182 79655.82871 33404.71921 60195.05167 51066.52563 22409.45036 41209.21464 664028.6693 0 0 0 0 0 0 0 0 146466.5863 0 0 262713.9189 189646.1499 256259.689 0 0 33965.67458 0 0 0 0 158488.3971 221728.8414 229933.0362 0 220342.0315 68808.82368 192311.4811 220563.3946 0 0 183597.5529 834726.3216 0 0 342740.2666 0 0 229320.9972 0 267251.264 224456.9919 263422.879 200266.1938 231455.057 0 0 0 0 0 0 0 36040.00914 362329.185 69998.02027 0 0 403022.794 74753.29752 0 0 0 0 0 0 0 94939.92104 0 0 104797.7313 0 108494.342 29255.71182 91602.01405 211023.0914 85318.70261 201545.2454 35300.79603 0 42562.09296 0 32856.9226 860522.1153 0 0 31712.30525 0 0 0 35106.72533 32768.79124 32632.14221 23745.95747 0 0 0 568.9928_20 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+Cl Unique NA 568.9928 20 4 569.1294_38.3 0 434540.8869 919602.6042 827946.1693 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 439304.4289 669580.8122 212073.3725 407269.6004 476774.9923 524083.8704 0 0 0 0 0 0 0 0 0 0 0 0 0 272680.0951 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270629.1533 0 0 0 0 0 0 0 409192.4791 479098.2333 818055.8506 449309.4804 957620.9332 889793.2189 0 0 0 0 0 147926.9354 280956.9423 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 511479.014 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 651471.8143 1031565.994 452620.8159 384096.1936 594851.8347 724660.8749 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 387919.1589 1583073.46 393519.952 0 569.1294_38.3 - - - - - 569.1294 38.3 4 569.1685_203 0 0 0 0 0 0 16752.73555 44169.3981 35690.23075 22710.00002 58215.61734 64524.96192 55443.98987 52476.25262 68518.83496 37369.49237 35659.83947 43474.986 38435.76759 52170.61955 53094.1131 27547.37445 50683.16705 54418.14079 0 0 42933.96386 54880.03091 30652.44588 27359.57928 71159.72258 41131.70357 44020.88222 47626.54965 58569.70443 62209.49038 27859.88857 128936.7013 61387.20553 37870.08837 93162.00642 105690.5252 21741.20626 24587.6651 0 0 0 0 0 0 0 0 0 0 46834.56869 46587.31069 0 0 0 101797.0051 0 0 0 85612.76331 785601.3459 147399.2187 25805.57797 41188.04044 93348.6216 55961.70548 67350.3483 33027.32055 0 0 0 43045.49072 0 208406.2084 131029.5335 41817.34218 30222.45001 148746.4733 0 72719.46515 0 64041.91575 44636.9879 22057.50865 0 126051.2049 35894.00559 20143.06841 0 0 0 0 0 0 0 0 0 0 31124.22705 0 149267.8141 80856.10429 0 56406.05273 623409.0124 0 73937.48933 0 16572.03078 0 14099.38539 32509.66151 26551.18087 0 0 0 0 0 50283.69889 0 72945.26495 0 121838.5222 0 43814.55857 0 24418.04822 30019.47357 0 52716.12475 0 57136.42229 33387.21744 0 40928.80726 0 0 0 0 0 0 0 0 0 0 0 0 14001.74594 0 14918.91836 0 496698.8607 15816.22292 0 19324.88605 16734.47904 15866.79564 258078.5812 0 36295.52585 15716.16118 32488.36326 0 0 0 0 24936.41109 0 0 0 24258.97745 34203.74179 15641.02457 0 0 31435.48737 22565.03212 28784.51351 130410.8779 33117.15076 58712.48647 0 0 0 0 0 0 569.1685_203 C01576;C15579;C18004 Etoposide;VP-16;Flavanone 7-O-alpha-L-rhamnosyl-(1-2)-beta-D-glucoside;5-Phosphoribostamycin M-H2O-H;M+Na-2H;M+Cl Multiple InChIKey=VJJPUSNTGOMMGY-MRVIYFEKSA-N;NA;NA 569.1685 203 4;4;4 569.2694_192.8 1261604.102 1576725.099 1320326.194 1438445.543 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 77442.49882 0 0 0 0 0 115774.0887 0 0 0 0 0 0 0 0 0 0 1838295.278 1488106.353 1279686.416 1799744.766 2407418.288 2436720.721 0 0 0 0 0 0 0 263161.3089 262850.8065 267134.3793 244645.0558 0 259812.0763 0 275759.5079 244069.7576 0 0 279628.1331 0 0 0 0 262202.4157 263139.7777 247158.5384 248149.5396 256184.6381 0 250413.1471 270630.9305 0 275074.2873 257894.6675 0 275929.8686 269438.7828 0 0 274335.8054 262437.1811 0 2256154.531 2258564.891 1948146.009 1494575.827 1978344.809 2147001.722 0 0 0 0 0 261480.1391 0 0 0 0 240954.1866 0 0 228932.2391 0 259333.5144 260513.9121 0 0 0 0 0 256143.7581 0 0 239956.2141 249182.5418 253250.4425 0 0 0 244077.5456 251884.0428 249983.5579 0 0 253651.0623 241839.0377 0 226299.1475 0 0 2266397.155 2409774.78 1892222.281 1442153.607 1396240.108 1655912.824 0 0 0 0 251987.5755 0 0 94211.59268 94785.55316 241107.9808 100268.9175 83224.97808 0 95809.1489 78358.07859 0 106641.837 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1599094.531 1588784.495 1644027.394 2679267.207 569.2694_192.8 C01516;C03882;C06161;C06348;C06349;C07042;C08534;C08859;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;Cymarin;Strophanthidin 3-O-beta-D-cymaroside;Erysonine;Apohyoscine;Cherylline;Norcodeine;N-Desmethylcodeine 2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;M+Na-2H;2M-H;2M-H;2M-H;2M-H Multiple InChIKey=BQJCRHHNABKAKU-KBQPJGBKSA-N;InChIKey=MXXWOMGUGJBKIW-YPCIICBESA-N;NA;NA;NA;InChIKey=WVLOADHCBXTIJK-YNHQPCIGSA-N;NA;NA;NA;NA;NA;InChIKey=HKOIXWVRNLGFOR-KOFBORESSA-N 569.2694 192.8 4;4;4;4;4;4;4;4;4;4;4;4 569.2824_237 0 0 0 0 0 0 154473.3297 176425.6966 168093.1004 125546.9359 110653.7905 141841.5319 167887.4975 183278.7472 128791.1449 128867.82 129852.1012 188785.1557 210191.1414 143365.0947 194121.1751 138116.5417 168678.671 179877.7802 172658.393 176610.8527 177499.148 127173.0162 180660.4343 155739.8889 197494.3118 168942.7742 147737.8476 148560.2591 168639.4815 182097.9505 212920.7752 201224.1298 138589.6555 209961.6841 203624.3446 177582.6387 173524.5377 206814.597 221025.05 315450.7272 0 0 0 0 0 0 0 0 98117.31364 174804.3504 335428.2166 140539.911 194729.9695 170822.1257 313212.3571 163915.3859 196086.8073 189593.4002 154348.998 148749.9004 137693.143 145859.6468 144731.218 138319.5111 151948.9455 135747.2732 429390.8876 519344.979 158079.5335 140835.0859 236145.151 141632.7607 139335.9315 112261.9863 165509.8571 138115.6999 103856.0922 148117.3829 282768.9384 123168.5207 145773.1149 159943.2639 198968.7152 151351.5678 92951.09518 117865.9156 278208.6629 159300.2044 0 0 0 0 0 0 0 26135.87559 84741.00258 162190.7317 165919.0454 180691.2257 186690.3984 174200.8332 237606.9506 161256.9057 166305.0946 194192.7799 173417.6141 171299.2684 88743.20474 172429.4553 178226.5479 176610.225 155469.9806 140431.5376 642865.8234 346690.4719 189395.2846 165774.1578 153980.4344 171688.495 179826.6661 164038.3663 183812.346 106178.9656 183561.3346 181616.1551 145345.9597 200199.2605 157765.3052 169754.4362 131763.7006 242395.5492 150009.3704 120335.3736 286441.0613 182030.165 0 0 0 0 0 0 0 43707.41585 139391.0938 184998.5337 317024.8887 263250.1348 200743.1931 207691.3005 246218.8834 249752.6543 208193.2038 195427.4332 160335.5641 142847.9526 196610.8561 183651.7599 269823.6736 184937.887 251152.1744 557809.9669 327916.1899 99610.14681 106216.4487 121196.6351 191496.0899 120524.8748 94939.19322 107470.2775 119844.517 110483.0913 134089.508 125704.2378 108531.0129 121653.2277 101376.1028 121129.0176 121109.0344 168889.0649 183325.9875 0 0 0 0 569.2824_237 - - - - - 569.2824 237 4 569.3507_237.2 2055754.088 1798279.546 1561465.631 1606466.061 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 2637971.136 2797493.593 1601689.047 2526096.23 2443197.493 2555707.255 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 1513424.869 1745400.988 1757404.84 1650292.012 2875138.823 2720104.125 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 568455.9655 948594.7476 1354691.563 2482788.064 1674881.395 1953469.097 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 203660.987 214033.1578 0 0 0 0 0 0 0 702061.7289 2248768.329 569.3507_237.2 C11218 Gramicidin S M-2H Unique NA 569.3507 237.2 4 569.3636_265.1 218706050.3 360331003 159218582.3 241195749.5 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 7948233.859 68018456.25 43546906.8 157969906 101414529.1 259619722.5 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 21290470.15 74687219.42 30366245.57 35556677.95 7257537.692 6259919.251 0 0 0 0 0 6878924.872 0 0 7239953.371 10222739.15 0 0 0 0 0 0 0 0 7270563.924 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18114929.58 16727458.35 15686449.25 19384148.42 23821697.64 19020338.04 14134979.69 12888100.86 0 0 12742999.39 0 0 0 13249486.83 12740128.72 0 0 0 0 13278548.52 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26266317.39 27337739.35 28119645.11 21533805.43 569.3636_265.1 - - - - - 569.3636 265.1 4 569.3885_200.3 0 0 0 0 0 0 0 0 74056.0081 42760.3447 73691.00306 80356.48926 552587.9357 62556.47274 0 31596.88296 48010.22437 75193.24745 193653.4904 65556.42633 61861.64953 77905.91986 0 183296.6679 0 0 59880.55105 414305.761 0 0 123670.1078 56441.9346 0 59288.47347 94119.71268 0 73178.21321 45326.95254 8120.522013 91209.3683 65191.73406 23725.03478 193616.5833 39422.28447 0 0 0 0 0 0 0 0 0 0 208114.6652 0 0 76963.75146 164117.4511 51046.05973 109632.0645 0 105459.8246 0 0 134147.6236 45387.94493 52809.05557 117964.4236 0 626837.1973 73703.86196 0 0 34829.80356 123667.1642 95015.17611 0 20820.04689 0 254060.8162 136955.1945 144808.2391 22208.95705 81023.60033 63302.73741 28033.45458 21500.4531 59955.24904 46031.71389 0 115269.5192 0 0 0 0 0 0 0 0 0 0 76199.83456 112451.346 34639.06416 39300.47748 130424.4921 438937.0392 399707.1833 78726.23884 39765.16406 0 50626.69351 59868.88579 91452.6107 57228.73444 54636.3818 129971.1664 67694.85079 70826.84394 0 0 41964.45891 69643.37559 60030.15448 46425.67183 55327.59271 54811.08955 65789.55265 45921.3608 75677.78953 35898.31771 241605.9538 390505.4468 33055.33358 35399.54856 33307.76618 55711.64496 70724.59626 94741.71613 0 0 0 0 0 0 0 0 0 0 145449.0161 0 0 0 38533.31114 0 0 0 130018.9411 47862.39791 34057.50943 28957.34991 0 45794.42362 351672.7105 52029.56437 194303.1578 0 0 79498.60771 71105.8889 141564.1606 38928.85024 40721.93835 26957.04251 159190.2875 26061.34219 595602.5537 26005.65622 103549.8827 41126.92719 119471.6816 62513.0381 27415.0174 0 0 0 0 0 0 0 569.3885_200.3 C08613;C15867;C15910 Torulene;34-Dehydrolycopene;all-trans-34-Didehydrolycopene;12-Dihydrochlorobactene M+Cl;M+Cl;M+Cl Multiple NA;NA;NA 569.3885 200.3 4;4;4 569.5734_31.5 2426668.479 0 1217434.136 0 0 0 3176255.849 0 0 2071224.831 3260776.894 1060394.999 0 1240304.271 1147609.524 2787286.646 1216025.372 794971.4064 1466758.417 1630309.985 0 3387039.753 0 983297.6061 0 0 1148010.637 1310873.952 2126587.181 0 2485505.257 2409587.549 1225816.43 2140171.159 2234422.822 0 0 1124914.14 1489068.533 921172.1289 3531247.451 2459722.296 2193962.896 3468481.144 0 0 1335889.433 1456125.972 0 0 0 0 0 1694847.772 2665157.338 970647.9017 1761243.842 1378457.943 1426299.832 0 2958719.333 3880005.719 3487084.938 2930967.023 3015020.175 1796319.905 1924089.651 1788788.835 1358930.138 1491221.029 3228904.069 1201448.136 446714.0461 1129678.172 776364.3402 1181686.055 3841368.568 2149730.613 1693009.747 1217824.097 0 1696122.111 1045294.564 1679489.266 2524356.011 0 1503537.263 3412892.216 1033710.202 1389085.377 2206212.684 2158481.41 1617154.14 1214232.572 610535.5664 451378.1581 324074.3546 0 800828.9262 0 1182883.802 695909.2608 1941397.383 2050325.41 1649737.97 4211278.236 1748489.716 1398631.8 1003200.151 0 1802809.483 2195263.666 3689640.353 1060525.753 2550228.49 1800194.271 1787581.286 2009349.247 1617917.231 3500512.785 1198364.267 978930.8798 3554753.554 2041285.21 1601069.802 1681468.801 3387312.343 1429281.761 1224370.175 1139585.285 2830019.066 2560611.65 2806786.365 1411776.383 1595044.602 1463652.899 1454256.118 3903471.897 2677136.536 2245373.431 961793.6476 1031188.418 357470.6382 0 0 3037187.147 1762809.393 0 1188262.466 1475215.87 3800036.939 2053836.01 1745240.132 2868595.774 1602153.197 1632637.044 1521318.019 1094678.044 1685846.806 1987497.438 3074271.103 1802670.172 0 3357731.058 0 1933809.5 1973535.965 2047779.11 1810220.47 2969461.44 1896385.508 1410019.396 1605426.048 1300407.78 1480923.383 0 2408963.758 1458599.136 4061095.289 2023582.537 887781.9842 3020267.781 4210143.064 1356650.667 1993709.905 1668491.343 1466297.563 2888220.981 656094.7127 0 1402933.461 569.5734_31.5 - - - - - 569.5734 31.5 4 569.6089_31.6 0 0 0 0 0 0 2505216.855 1965872.784 0 0 0 0 0 0 0 0 0 1211009.692 0 0 0 0 605807.9492 0 0 0 0 0 0 0 0 0 0 0 0 0 0 838523.9901 0 1179531.807 1621543.475 2002692.525 0 0 0 0 0 0 0 0 0 0 282360.6431 1331734.696 0 1025359.445 1236447.312 2059381.341 0 1143296.415 0 2616806.832 0 2241269.996 5097385.963 3630248.168 0 0 333221.9204 2031338.63 1190293.086 522597.9437 681985.6898 0 1868936.255 0 0 907252.0211 0 599279.9716 2603609.665 1819781.974 0 0 0 1205160.899 0 0 659094.7502 1759348.583 0 0 0 0 638987.8924 452369.7525 0 0 0 0 739201.3806 829747.0936 0 1868717.38 0 0 0 2168604.075 1597254.184 0 0 0 0 0 0 910114.4667 1242411.894 0 1288527.118 0 1918939.311 312779.637 0 0 0 0 0 1582499.984 0 0 0 0 0 0 0 5306799.384 1012311.205 0 0 0 0 0 786374.3822 517449.9427 0 0 0 0 605550.7781 635072.8573 0 0 1445226.035 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1160087.373 0 0 4348537.64 0 0 0 0 0 0 0 0 0 0 0 766919.1282 724476.0782 790820.1114 616135.1982 569.6089_31.6 C12052 Thiocillin M-2H Unique NA 569.6089 31.6 4 569.7275_25 726603.2331 0 0 0 832377.2134 886557.069 583574.0967 808000.0761 537139.4782 1775414.88 1263788.03 870849.2806 799574.2969 454404.2909 622277.309 958324.8185 1720962.151 746060.4487 595836.041 649644.0953 411538.5908 623276.6718 1407194.828 611604.3116 1240714.073 453980.4467 565463.4304 1612376.217 843912.6681 525167.0514 468286.8298 670882.9569 1274329.982 476382.77 989759.1495 479283.3367 2014523.498 631522.6453 608181.4414 612914.9936 654082.5037 486189.7937 463388.0066 557778.9097 477530.7596 469246.5744 0 0 0 0 0 0 636930.4415 830905.5851 793806.1655 722686.8457 719169.9681 686949.2164 786309.4737 2843582.694 927659.3468 661218.5844 648111.8929 1024655.565 792251.9952 852840.857 829728.9694 606184.2421 697280.0893 818111.2407 634847.7669 727374.935 783035.0524 1068268.521 614894.6565 535679.8895 783030.0088 553362.2686 764421.0358 797996.0124 722353.6034 855717.549 708461.1804 727113.3848 803144.1563 427610.2986 796281.5256 878398.2029 1367721.891 706029.7723 828563.5219 601577.2117 620702.0798 733842.7185 0 0 0 0 0 0 669219.9344 621291.9995 556998.5758 652510.15 663317.6624 927834.7462 816247.1161 991461.1782 1142625.955 462094.8107 1490802.118 495988.704 907189.9697 1054599.894 494243.8986 544060.9234 896872.7654 888046.7887 618713.4544 739423.406 555702.1754 789281.9018 600493.8668 686636.8856 2206491.588 344290.4203 1017717.93 579008.4389 585772.0979 1290368.079 691597.8526 512029.3367 435257.4654 844852.5943 805712.189 745311.8544 710700.4266 846604.3116 934750.8975 878461.3745 722959.8556 638968.1444 2787715.915 760571.8821 1565554.007 0 1572099.012 270380.828 787831.5184 626122.3776 709093.2237 892389.3535 591293.4894 708491.7632 724574.9003 791861.2571 1578225.954 577921.8087 579295.4458 654085.4059 990306.4694 742369.3856 659569.7208 630639.611 1126159.787 679590.9588 563200.6795 720996.3732 550711.42 763195.3619 1053017.912 1026939.274 394779.649 432852.6095 730255.0503 579746.1923 486751.4699 757228.6692 592370.1176 1564572.383 812652.3459 661446.6683 728918.1614 717790.4446 946161.6886 1218734.464 782321.1541 0 0 0 1054763.683 569.7275_25 - - - - - 569.7275 25 4 569.8407_26.6 673305.1065 0 266772.7987 287991.6254 649142.1433 949983.4191 1489182.406 1854667.465 569634.0958 577023.6331 446654.548 501210.3543 2042008.427 542328.9713 522744.8358 505933.3281 1006603.816 563311.4096 479804.7864 576419.4039 511644.1688 505482.554 632788.1799 669945.4566 536661.8541 657269.3367 693508.4219 614066.1006 576584.9886 918593.6825 534328.4348 604738.0651 465505.5409 574396.2797 544733.4765 601832.0102 541089.7655 635150.09 716592.6865 853691.5085 559742.4515 559456.6979 449063.0024 556774.6197 971516.4902 991276.9298 233697.5954 548704.9719 180970.2737 0 372635.9689 774692.787 1633154.729 1123178.33 1804073.516 1283390.514 561239.1377 567335.0053 573175.9302 511412.849 1206832.842 1319759.919 2162326.036 743398.8197 447216.104 603347.8859 495149.9462 426536.3935 546389.4683 525357.5213 480186.4926 434605.8407 1042140.527 671427.4772 493849.5077 408487.2429 526319.5754 441056.913 569875.8571 625713.5822 513392.0354 496368.5921 455044.7903 474687.9099 477066.1657 767077.1576 410202.2519 411089.769 570642.664 449927.7971 542977.26 455119.9869 534969.1574 518636.6648 1167700.459 397650.6946 0 0 217018.0531 1016440.214 1151913.335 726120.4272 524254.7892 1235015.18 426419.8052 627624.693 628350.6089 539342.551 580520.4754 594290.9044 1825863.8 586222.0983 587616.3419 450942.2014 582033.3055 537017.4224 556262.9097 513485.3938 515022.0928 573415.516 1429321.972 1424352.706 662208.3755 607570.3171 833897.3532 331868.4923 732434.3048 510968.9356 302042.6661 925962.5176 543818.1488 569600.6685 433280.0142 799917.9692 365317.4575 646319.3024 562619.9786 622734.9897 519599.6067 552584.4555 652269.0855 709547.8716 262230.57 246221.7739 132035.3053 0 596489.6945 998960.153 904914.0469 854597.92 528302.4577 1101214.357 568479.2352 1462479.915 574978.6738 793871.8058 521779.3711 376061.3211 468635.9978 561927.9964 369642.586 341624.9948 433438.8074 461766.0744 548943.3832 469962.1611 445881.7695 2450489.914 1699721.62 346377.4863 278849.3898 835673.1615 746788.3191 454968.9717 311071.4402 237923.3844 462449.9888 969693.3483 268850.0514 500784.1014 802419.9845 475321.9926 436681.5824 946231.933 383806.2195 1364182.053 673781.7758 1210821.955 74414.55243 0 371210.484 569.8407_26.6 - - - - - 569.8407 26.6 4 569.9919_20 23741.46607 0 0 0 0 0 40618.86864 84442.42228 49816.25443 48950.62892 39020.26119 0 0 31035.94445 53129.58983 40564.70968 72228.42797 34714.16441 499285.6455 32562.49294 14601.91104 24268.82752 16779.74404 516393.4531 169973.4286 11068.95644 29511.46135 9536.670777 86746.7027 26532.02975 98768.15729 153718.8541 104831.2077 392287.7232 53798.31537 261929.8454 94131.14004 96926.29347 16299.19796 54862.67675 91641.66349 29524.54211 72979.30991 29534.18057 34080.09143 19926.70126 0 0 0 0 0 0 0 0 41960.25372 0 40254.70187 60919.64398 42163.79265 47286.44997 33154.32463 0 2437.690812 72428.20471 73640.04418 95821.09036 58945.83827 92313.17521 94164.33567 124501.552 112646.7142 54866.18748 57242.63495 114980.3663 60614.33559 99206.09931 73983.18994 57236.63316 55239.34218 153751.4008 107945.4868 94873.06866 65177.5218 72687.32543 90999.56628 877653.2577 93304.77512 132739.6597 77956.8961 37076.88511 71665.45563 374431.6997 555052.145 32904.85897 96782.15943 0 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24525308.16 24133250.98 21081670.09 21614376.91 20918470.14 22876233.03 21913586.35 20659889.22 29022115.98 27315637.12 20994391.62 18759050.35 19351830.54 22491040.65 21745567.29 22931410.4 20762203.71 20777908.26 21003033.7 18098610.72 21215903.66 13046807.4 20296231.62 21033288.12 23657223.9 17592832.4 21631678.08 17700261.31 22783719.03 22950759.3 5709928.141 5745603.508 1257750.425 4426899.88 7667518.368 8730543.248 30752777.73 30427292.02 22403503.19 26318711.3 18145556.03 25719667.94 25166981.11 23846185.13 23757721.59 22696116.7 15121311.13 21453733.56 21718433.88 17874315.08 21935468.12 20809463.39 22983448.94 20295068.09 21607612.18 23968648.58 32022860.23 33062591.52 24777664.97 22137735.44 7875674.071 15275251.03 25877667.12 20864971.22 14263551.13 10338443.51 20529592.06 19889953.27 16780816.86 23367889.24 18270433.15 23890281.87 21275494.24 21602832.97 21711871.69 22989598.97 27053101.71 25694619.65 9144007.606 7222724.704 4822914.918 4173883.995 7723314.567 5083746.099 30473189.2 29332604.54 20627253.44 28365591.34 26328055.37 28009970.51 22829932.68 21554587.18 22250031.38 20772375.36 18918573.18 20408625.76 21708912.51 18208680.59 19624525.62 21983021.6 21144054.95 21748919.94 20572541.46 30034043.6 30178437.12 18234766.05 12867613.41 24164713.2 26767641.48 20332036.17 17876055.94 16077029.22 19070202.28 24588181.24 15482961.49 19684895.84 23743250.19 20959947.99 23433839.07 26039937.75 21410429.62 25858253.22 26473944.48 6939253.218 5698898.115 4254955.871 18689398.47 570.8343_31.4 - - - - - 570.8343 31.4 4 570.9756_211.4 0 0 0 0 0 0 36496.99221 0 0 0 0 0 0 17456.43715 49686.30445 65378.93618 0 43116.47375 0 0 0 66242.69878 0 0 0 0 0 0 0 0 0 0 71656.79839 16191.15041 0 29840.00271 0 0 0 30701.60658 0 21673.11516 51324.3772 59221.96295 0 0 0 0 0 0 0 0 0 0 157752.7472 28390.34037 32735.15184 0 199398.2717 0 0 0 0 0 0 0 36354.75283 0 0 0 16605.95478 164571.661 0 0 72699.9034 0 0 39234.34314 32785.62436 0 51376.5903 25311.13692 0 0 67983.75836 0 0 45498.81823 0 30300.70642 177272.1419 0 0 0 0 0 0 0 0 0 0 0 0 3052.730504 0 0 0 52929.65135 0 0 0 0 0 3418.146778 0 0 31694.43147 0 0 0 0 0 0 0 54686.85019 0 0 0 0 99033.44912 0 0 0 0 47340.11599 0 0 0 21438.77035 0 0 0 0 0 0 0 0 0 0 0 0 0 0 52345.50969 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 40732.08805 0 0 0 0 0 50323.89222 0 0 0 0 0 0 0 0 0 570.9756_211.4 - - - - - 570.9756 211.4 4 570.9896_20.3 0 0 0 0 1841028.145 24084.29039 58936.66516 621757.7357 0 0 32476.87017 25830.53862 0 20222.02267 39054.25052 0 26899.46412 58458.82789 42335.43611 28534.91742 98375.56812 0 0 28117.11682 18000.12033 16716.7002 0 121528.1616 69399.69114 0 48240.58776 30204.30052 0 21963.3588 0 16620.64154 0 0 0 0 0 33050.58416 20755.98511 42062.26929 0 0 0 0 0 0 0 0 0 0 691968.8526 0 59806.90337 0 0 0 0 0 0 0 52232.21917 121619.8131 0 0 0 199347.9825 0 83249.50955 83910.93141 0 100066.1442 0 0 1044107.439 97538.31129 0 0 1272131.486 0 0 95727.07312 0 0 557119.1023 0 0 104067.6486 108591.8264 0 0 0 0 0 0 0 0 0 0 0 94590.66577 0 161329.172 0 0 239072.8501 0 0 321206.3781 0 0 0 0 118306.7703 450733.0145 0 96151.42885 129817.8053 1097615.548 0 109046.8672 0 0 195603.236 0 0 0 116027.5349 0 0 0 0 0 191945.2994 0 99592.27606 0 261951.9588 0 0 0 0 0 0 0 89975.44541 85837.90881 73210.12637 52268.90261 0 41855.58369 48345.50168 0 293979.5909 0 83623.4453 0 171334.5548 0 82310.63294 123684.1842 0 120662.6937 0 21967.6689 53375.35663 0 1735718.217 0 0 60483.83116 920828.0514 67161.44192 31588.99695 0 0 5699.839382 0 0 0 0 0 8904.097048 17090.50874 0 0 12057.02437 53222.92108 570.9896_20.3 - - - - - 570.9896 20.3 4 571.0125_45.1 0 0 0 0 0 0 0 0 236122.4036 115417.4392 0 0 0 0 0 233151.3301 0 0 0 0 320051.6886 166832.9535 131107.4403 0 0 0 173965.3908 0 0 0 196810.4656 0 0 0 370877.1266 153021.7807 235594.4041 270713.7316 190711.3909 0 269517.4697 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217277.8397 0 0 217346.1266 163413.1626 297603.6761 160053.449 0 229258.5071 0 188822.7041 129053.3145 0 99806.05131 0 0 0 35230.57981 195741.2139 129688.3823 0 0 508612.7076 0 0 0 144760.8687 0 0 283863.834 171357.5511 173898.873 227392.1746 0 0 0 0 0 0 0 0 0 0 0 0 377521.2128 0 381970.1605 281686.7694 336266.7438 142285.4803 0 124698.4296 0 0 156889.4028 0 125915.1526 221576.5736 0 0 290240.9395 0 0 0 313145.7606 0 0 0 89960.827 105052.2736 234580.1552 0 156401.8787 124568.5469 160601.7298 164809.9306 0 251350.3362 0 174996.4483 62764.30903 225387.2404 0 0 0 0 0 0 0 0 0 0 0 0 120248.1022 0 0 184853.9787 0 202296.0159 0 204152.6785 0 0 0 191497.5603 125692.5637 0 214820.4592 0 0 199604.3087 0 204807.0338 160630.0848 0 0 0 0 325989.0214 285145.2635 0 250947.7841 322884.0823 146316.4003 166709.288 234926.9899 0 0 0 0 0 0 571.0125_45.1 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+Cl;M+Cl;M+Cl;M+Cl Multiple InChIKey=DQQDLYVHOTZLOR-QDHANXEVSA-N;InChIKey=DQQDLYVHOTZLOR-IAZOVDBXSA-N;InChIKey=SYVORCSTSYHSPN-VPPDZDBCSA-N;NA 571.0125 45.1 4;4;4;4 571.1087_254.8 0 0 0 0 183749.2763 255286.8546 1744496.736 41921.38755 79489.91109 110745.5149 218530.2133 4503328.192 109554.2267 96540.36902 2272306.543 94914.04415 1763620.427 135917.2392 155422.3141 597786.5202 106041.1136 292114.6055 0 2835737.333 684138.2725 817673.813 180554.934 358142.4177 234074.1037 287757.605 319366.5452 938098.6659 83182.1364 125769.526 176649.031 103936.807 979746.9675 219268.8912 198625.3655 248080.7015 476641.727 151651.2981 216434.519 127181.9404 0 69103.96349 0 0 0 0 0 0 0 0 0 277193.7833 588200.4465 451421.9955 0 2841870.661 0 482504.1281 0 417909.8032 690676.8607 280115.5691 3889239.545 0 0 313178.8921 465104.239 270066.0092 536029.7266 794026.5775 928811.0563 733575.0833 302110.9176 127738.3454 851581.8496 246883.8262 879866.2557 144947.6341 683543.4475 440696.5 1179309.083 0 0 0 670093.1573 730564.5762 665699.2004 304100.3786 0 607533.03 0 0 0 0 0 0 0 0 0 0 0 2022588.052 0 682448.5494 522742.5619 1071728.145 436325.0862 522203.5125 2153153.9 210803.234 0 0 250271.5759 875637.8009 177828.2907 281919.9984 2658928.154 2899474.529 1546153.12 416144.4224 727570.9869 228637.4037 0 248394.1585 325243.1362 255016.0256 0 406513.7264 1122086.323 521688.898 609159.2972 248682.935 343647.0842 738071.3444 191908.366 530763.1439 0 480242.0669 0 0 0 0 0 0 0 25464.54827 0 535301.0352 964877.517 72146.33328 121466.4936 0 150320.5492 130135.3317 1479476.326 542539.1474 336397.22 273892.7126 46335.96793 22394.56875 0 1589125.745 88979.28012 980980.1058 844542.8956 107508.6535 73402.86048 192094.6549 223994.3149 2908450.721 2162042.679 492748.2042 1464966.921 187042.3844 0 1715363.211 112734.9951 996881.5686 141091.8507 112107.4972 618332.0107 78071.76641 115448.2822 0 0 0 0 571.1087_254.8 C03838;C15439 5-Phosphoribosylglycinamide;GAR;N1-(5-Phospho-D-ribosyl)glycinamide;Glycinamide ribonucleotide;2-Methacryloyloxyethyl phenyl phosphate;Phenyl-P 2M-H;2M-H Multiple InChIKey=OBQMLSFOUZUIOB-SHUUEZRQSA-N;NA 571.1087 254.8 4;4 571.2878_170.7 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 73955206.32 0 0 0 0 0 64113299.54 0 0 0 0 0 0 0 0 0 0 0 0 0 9535952.838 10295466.21 10697989.8 0 0 0 0 0 0 0 0 0 0 0 3588768.269 0 0 0 0 0 0 0 0 0 0 3780899.568 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10642843.33 9907761.212 9356038.413 9784456.152 8680275.357 8820586.121 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 3439852.793 0 0 0 0 8841607.882 8851370.219 10194287.49 430675.4359 0 0 0 0 0 0 0 0 0 0 48736382.8 71328711.29 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 62547.15008 0 571.2878_170.7 C05791;C05794 D-Urobilinogen;Urobilin;I-Urobilin M-H2O-H;M-H2O-H Multiple InChIKey=KSQFFJKKJAEKTB-UHFFFAOYSA-N;InChIKey=KDCCOOGTVSRCHX-MBTHVWNTSA-N 571.2878 170.7 4;4 571.3451_209.7 784705.8211 471409.9605 223777.4829 251916.1517 783444.5952 916150.9623 1005389.477 1086834.701 1171624.316 1054498.828 1050607.59 1033032.818 1328882.311 1082556.679 1102798.037 964546.9165 995754.2931 560118.933 1149020.766 1104213.622 1095661.905 1088312.226 1104514.279 954217.4098 1070380.56 1103203.501 1105178.32 1095192.927 1112196.667 863172.7901 1072042.924 1113246.312 1099125.852 1006477.073 1086378.897 587926.3678 995465.6308 789434.3366 376831.7847 328927.8147 242806.7739 305716.2641 301916.8556 323751.7548 236643.0093 225833.3164 130761.7799 138475.6292 228862.3035 0 0 0 405224.877 434363.8263 995281.3189 805474.8691 770633.5419 899441.6654 959597.1762 643736.9097 1033524.815 944967.9674 663073.5224 594243.1933 828936.9983 628153.144 524436.91 705316.5291 615484.7592 980431.5992 884073.0614 980552.8505 1242746.929 1102749.211 1079590.805 927744.9316 948555.5798 987550.3589 943540.887 1186402.513 820033.3479 773018.7454 996486.1053 1003527.003 894212.9996 914385.8898 926387.3924 761143.8435 978021.4322 917996.6826 930606.8192 684734.7129 1018615.064 1084604.903 0 463597.5775 0 0 0 0 470072.0739 391800.8724 659349.425 713201.5951 944777.8025 1056710.552 826981.5062 884155.6147 1196422.517 838326.8214 1027623.63 1067398.324 1039640.58 1003546.119 1022724.929 220272.5085 939300.7307 629438.5606 1061798.465 1145365.579 680347.8865 550773.5038 1017258.592 1069356.194 1040771.153 509766.2514 1077504.37 659062.9238 515345.9807 891772.3879 710378.8533 1031713.151 804072.1418 647416.3461 985173.8075 843948.8213 1047397.584 689991.6392 950655.4394 799846.4162 953376.1948 682091.7196 239028.6112 314198.6212 562663.9765 452372.1333 303023.9084 354727.3502 904773.547 915182.0557 715242.499 1163319.412 1041291.075 1215949.891 1127409.508 1174711.793 0 1101984.291 956453.5859 1046462.135 1152789.113 1116281.722 1208329.657 1319601.309 1189114.059 1018258.912 1133530.053 1433845.116 1402129.564 484935.2002 421163.0847 309534.1815 370689.9609 430957.8673 302394.8988 405863.8713 553629.5425 812879.8792 453955.6422 378534.1929 379832.3311 496279.8203 457241.1069 302607.912 536009.1547 715082.978 710892.924 423375.3645 492968.5648 516099.1147 798864.4758 571.3451_209.7 - - - - - 571.3451 209.7 4 571.3675_183 560427.9118 0 609204.8118 543268.6801 0 0 0 0 0 0 0 706869.1976 606830.5081 0 0 0 0 0 0 0 0 557995.6822 0 652152.918 0 0 0 739108.9111 0 0 561175.3534 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3513987.987 1497915.835 806403.6685 220629.5106 251883.1548 250238.3009 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196594.2169 173172.6349 0 0 134363.3207 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4061203.742 4882579.809 570553.8716 482681.6352 830684.5749 489897.3071 0 0 0 0 0 0 109837.732 187442.5903 207241.1468 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2578862.7 4656835.83 2351916.74 933765.536 1410763.475 2192740.024 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 1956191.516 4888827.011 2692232.339 3279106.864 571.3675_183 C11333 N-Acetyl-leucyl-leucine 2M-H Unique NA 571.3675 183 4 571.4346_265.7 2908666.414 2833958.536 2617128.245 3139938.919 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 113597.5213 0 0 0 0 0 0 0 0 0 0 0 5384848.732 4239305.385 2450178.596 1297520.53 2787505.786 3908963.971 0 0 0 0 0 0 0 0 0 0 279797.3502 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 4933903.765 4696094.683 1644864.974 1880355.294 3201752.711 2275524.638 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 0 0 4054231.292 3988920.871 1993681.945 1461032.322 3606418.36 2722357.095 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 0 0 0 0 3595703.021 4284829.309 2547866.576 2031498.218 571.4346_265.7 - - - - - 571.4346 265.7 4 571.4909_246.6 0 0 273827.1452 0 718146.5864 0 644427.9569 660228.7307 733794.64 412268.243 723490.0188 474097.7429 707384.9864 462405.9384 610462.349 468049.7892 380124.6424 594269.5838 477627.439 534827.776 353388.8707 339138.0439 1023496.17 617430.1683 294828.2315 275494.2169 533184.7791 634946.3111 475259.5384 0 642553.369 579396.6513 609439.9808 622987.4679 968587.2255 382076.1812 882669.2998 624231.6791 1007433.97 868710.0296 699529.2044 759816.1423 648645.0414 540228.5153 519546.9006 545376.6904 1278718.692 0 0 0 0 0 0 0 680474.9482 494371.3528 139880.468 662505.8734 513614.8582 604642.3559 351446.5388 573436.3406 459812.513 612175.1275 314778.5362 810433.787 1410044.794 1410813.687 473666.1562 561738.1791 620690.1901 653651.6906 492605.2804 310798.7527 850882.7329 763404.584 521847.3756 947457.9078 860892.2407 637950.917 745568.1797 907270.9944 558501.8135 905594.2513 729891.889 848018.9033 873824.8001 913549.8481 671937.3879 810598.5499 879311.6011 1087390.854 336329.0522 338865.0103 0 0 0 676698.9146 0 611213.6757 0 0 590415.3284 639967.3554 555744.9161 859432.8813 828575.6009 924928.0734 791360.3922 939704.0611 655829.2691 480446.3268 223227.3012 541097.3058 538296.9735 1139230.068 898437.6537 655037.4734 658121.7796 644266.3711 355262.3764 165675.0506 877822.1222 942643.3333 796558.8618 802326.4981 725229.4073 1087292.091 705612.0502 837644.8909 791562.7084 744686.6989 710212.7121 802624.691 719772.9642 905356.2171 720277.5359 1067071.036 965803.2549 864079.6533 122734.6596 147642.0973 0 0 0 0 0 0 506853.5378 216831.2326 415432.6905 535848.9166 820166.2958 963808.4886 694772.7083 710733.346 693932.4541 686587.4848 905767.1092 760166.4729 629618.1872 535669.3228 990349.042 1457933.724 461310.6974 1116809.23 854957.8485 397645.8058 492824.4206 1014815.077 281780.6878 268280.5181 259410.4519 408658.1009 0 421661.0827 258836.203 1252489.321 318937.7527 224336.6112 288674.2543 0 303298.5783 1016405.627 1006505.395 175505.301 458129.597 0 0 0 0 571.4909_246.6 - - - - - 571.4909 246.6 4 571.607_31.5 1983174.299 2845839.296 0 0 0 0 1543772.906 2260309.643 0 808844.3251 1122572.001 865446.8989 913639.9844 1089174.234 604440.4357 1310990.197 569732.9724 807904.2555 0 1173879.259 2063383.09 0 610205.0157 918592.2862 0 0 1404934.365 1022535.416 1257287.455 0 907987.3594 2552470.704 896060.0884 0 0 0 0 1826431.654 832584.0528 1432791.241 1201177.571 2576456.337 4481192.374 0 0 0 0 1495690.126 0 1503682.821 0 1335376.46 888874.8826 1079557.39 1272934.008 1222001.612 995847.8558 1186576.467 1235858.502 782288.246 1314873.513 1039492.791 2538187.194 1648940.256 3950664.503 2806560.495 2177444.442 1243089.186 3468034.051 723953.5554 1154848.628 2051450.048 874687.5785 1018118.773 2362801.481 2567923.158 1240139.367 1125666.342 819076.4541 770894.0914 1837085.749 1052533.466 415224.9426 1564860.607 1377915.106 1175909.735 1022049.161 1396203.982 1834136.784 1785111.311 1044406.31 1420332.729 818031.4243 0 0 0 990197.5231 237530.5655 0 3493153.044 941401.4743 740925.5068 1193442.992 936543.2324 1477123.162 703610.7993 1636633.568 2485515.828 1334155.308 0 1061828.083 698240.3319 0 1129988.158 1007604.947 1217951.649 770315.6878 2128441.488 1986623.231 1252508.571 972621.4477 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46742.60032 1311695.847 388295.6093 363046.6388 0 0 0 618562.6928 243455.4147 0 0 0 47941.28882 0 644561.9379 0 106713.1876 58416.96601 142982.5553 43095.14615 60585.94888 152852.6074 0 265024.1946 0 0 0 0 0 0 0 0 0 0 0 207622.98 136665.5186 1392888.203 0 0 0 0 0 0 2903998.226 0 0 0 0 0 204895.7989 474746.2087 186255.0552 768569.1583 237363.0298 0 387336.2392 0 0 0 523977.0237 0 303329.1179 0 377338.992 0 0 154336.7821 0 1165274.747 0 478528.1484 0 0 0 0 0 0 0 0 0 0 0 1114477.626 0 0 0 683639.7749 0 0 1075544.781 0 0 457165.2645 0 0 0 0 1001150.754 1335575.918 401428.8761 25408.11818 1336300.473 0 0 0 0 0 0 0 0 0 0 0 732612.5922 0 541278.3764 0 0 119303.9147 1680999.768 0 0 0 0 0 0 0 0 0 636519.8657 0 0 0 0 0 754379.9934 0 0 0 0 0 0 433372.4677 0 344877.0988 497295.7271 0 0 0 0 3466600.189 1746339.643 164875.2926 685082.0726 0 0 1487193.146 0 939202.0666 0 0 0 0 0 0 0 0 0 572.1085_254.8 C20767 dTDP-236-trideoxy-3-C-methyl-4-O-methyl-3-nitroso-beta-L-arabino-hexopyranose M-H Unique NA 572.1085 254.8 3 572.2897_170.6 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 38963021.47 0 0 0 0 0 29144323.34 0 0 0 0 0 0 0 0 0 0 0 0 0 5024071.669 5050650.833 5909127.336 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 0 0 0 0 0 0 0 0 0 0 0 0 3992836 3881574.981 5565349.135 5123192.887 4137957.644 4399794.291 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 0 0 3798086.796 3913610.013 4263191.389 0 0 0 0 0 0 0 0 0 0 0 25263253.4 35774603.65 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 0 572.2897_170.6 C07956 Fluphenazine depot;Fluphenazine decanoate;Prolixin decanoate M-H2O-H Unique NA 572.2897 170.6 4 572.349_210.1 0 0 0 0 99267.54187 79277.96979 180648.5956 56048.32527 105035.9014 65154.99007 148109.3792 106837.1047 104644.5806 73256.78151 72809.90274 59764.26321 93382.4302 95046.7517 93396.11838 105093.0697 96974.36934 97190.15945 85485.96144 120627.5422 119987.4186 112870.3708 103733.9141 89865.37345 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57190.94889 110835.8979 101634.6137 60326.14391 51483.11236 85141.43521 71011.7561 84521.75491 33978.11212 133996.4492 89069.62736 69615.53892 78231.99985 65694.12451 45705.56181 87817.67951 0 0 0 0 0 0 63871.19458 73948.08861 438172.9361 75456.53662 61530.33682 76872.58331 72744.98563 55200.91854 0 0 73474.62247 85862.05734 60149.39393 57665.72753 62430.41567 60456.62471 57243.03136 78763.11153 64874.33645 64308.7591 69320.91453 0 72019.55544 0 0 0 0 0 0 70653.11826 65713.49134 0 304003.6002 0 0 0 102783.3221 0 0 0 0 0 0 572.349_210.1 - - - - - 572.349 210.1 4 572.4411_260.4 0 919021.9977 834006.0173 528423.8611 56231.82734 69309.26388 153156.5725 214160.8113 135912.5026 121619.01 151107.7848 136433.9427 115046.8252 149912.3399 181367.4579 137214.1904 127772.1729 119990.9441 121723.553 119413.8327 106613.2651 180599.5343 102222.4593 109242.7765 441930.2547 182856.5582 152977.6595 94967.34522 98490.78421 87159.34323 126528.7062 108581.3083 91477.47899 115877.2196 99769.09859 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3418951.378 2339936.469 2022635.267 4407393.673 4147319.192 2811552.889 4226546.011 3248689.482 2871052.229 2094714.09 2259386.047 3618562.233 3609551.15 2980188.189 3446383.302 2581614.539 3898633.256 4089712.118 3609074.436 2663135.353 3009689.154 1827094.973 1919109.604 408276.6023 623102.439 528924.7818 538138.2521 90468.52961 0 102764.0893 0 647836.9145 1462529.818 1791447.395 2994267.303 2746621.331 3001332.233 2885336.13 1899996.585 3408693.028 3398946.917 2118478.962 2512243.617 2741256.705 2982765.025 2527761.5 3102784.535 5028650.037 2740905.169 2283687.5 4369786.698 3577135.339 3244935.423 5721309.086 3028343.335 2854737.455 3460405.214 3058862.493 6733087.261 2583223.691 3191159.57 3106564.106 3953689.859 2972876.741 3388905.89 2571486.008 1539633.578 1848326.925 206459.7255 229285.1157 473932.5944 177035.9384 573.2205_279.1 C02916;C06350;C06351;C08519;C08532;C10444;C12164;C12185;C12186;C12194;C17365 (S)-Norlaudanosoline;(S)-Tetrahydropapaveroline;Tetrahydropapaveroline;(RS)-Norlaudanosoline;Norlaudanosoline;(R)-Norlaudanosoline;(R)-Tetrahydropapaveroline;Brunsvigine;(-)-Brunsvigine;3alpha-Pancracine;Lycorine;3-Demethoxypiplartine;Hamayne;Bulbispermine;Nangustine;Pancracine;11-Hydroxyvittatine;Clavamycin E 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=ABXZOXDTHTTZJW-UHFFFAOYSA-N;NA;NA;NA;NA;NA;NA;NA;NA;NA 573.2205 279.1 4;4;4;4;4;4;4;4;4;4;4 573.2927_170.5 0 82324.67928 25271.13238 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8167419.403 0 0 0 0 0 5736469.87 0 0 0 0 0 0 0 0 0 0 0 0 29985.37608 885620.2681 1142926.167 953974.9285 0 0 197201.1374 198534.2104 185342.1492 21736.55458 488111.8173 123935.7391 179545.7776 185833.9626 95142.47092 0 0 0 0 0 0 94059.0024 0 0 0 0 0 272835.0052 0 0 0 0 204781.7191 0 0 0 0 21383.41041 64642.64733 21592.33863 320119.3461 49019.25322 22100.79229 0 0 21546.11558 1020650.767 818035.992 642451.2293 1034361.35 721241.9002 620546.9063 0 0 113485.5159 0 417519.449 0 102465.4335 0 0 0 0 0 0 0 105435.7707 0 0 0 0 101660.459 367622.913 0 0 0 132407.108 0 0 0 0 248038.2257 586966.2717 0 0 0 0 490667.6771 0 0 0 0 101587.2795 0 669738.5424 693181.0015 840009.1036 119931.5516 81727.08535 128969.7085 0 0 0 0 0 0 0 0 5358750.612 7036404.008 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 93373.37064 185571.0209 0 573.2927_170.5 C06991;C07239;C08526;C09223;C11329;C11782;C12195 Etodolac;Ritodrine;Galanthamine;Galantamine;Mesembrenone;N-Acetyl-ala-ala-ala-methylester;NAc-AAA-ME;Dihydromorphine;Zephyramine 2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H Multiple InChIKey=NNYBQONXHNTVIJ-UHFFFAOYSA-N;InChIKey=IOVGROKTTNBUGK-SJCJKPOMSA-N;InChIKey=ASUTZQLVASHGKV-JDFRZJQESA-N;NA;NA;InChIKey=IJVCSMSMFSCRME-KBQPJGBKSA-N;NA 573.2927 170.5 4;4;4;4;4;4;4 573.2933_230.7 0 0 0 0 0 0 0 0 279963.0959 195669.7817 0 0 347405.3307 0 0 0 655958.3438 195320.1538 157426.8923 314447.7316 0 0 237211.484 248893.9799 0 0 0 350424.9338 295637.2588 525894.7996 0 296853.0775 256538.5198 305019.597 278216.9261 616143.1138 307946.1302 0 0 431649.4015 246381.5834 0 568211.1001 337591.1281 0 264586.8553 0 0 0 0 0 0 0 0 506229.0684 567668.5441 506270.6834 108807.5717 424079.4202 277356.8672 362291.7858 392538.813 280441.0617 0 0 0 0 0 0 267664.6892 0 0 308218.1544 0 0 307330.1736 0 0 0 0 349851.2635 0 0 0 0 324963.1853 0 264413.4488 114610.2181 321005.0771 381057.1927 0 0 432723.605 0 0 0 41851.3839 0 103455.4983 0 0 104649.3806 0 96035.27621 0 141627.9694 0 0 0 0 2361237.895 0 0 115246.6263 0 0 0 0 110791.1221 132734.1399 0 0 0 237590.1817 1944977.246 0 0 0 178168.8733 113107.362 0 0 0 0 129993.9368 0 0 0 0 125392.5737 0 79604.86171 61557.2498 84401.67581 0 0 0 273363.5032 0 0 0 0 0 74831.76478 76885.8037 114013.888 151462.1981 208120.1363 55561.33429 0 0 0 101484.1425 86034.26226 0 0 0 83135.20562 0 434925.9191 139217.413 488609.5409 118820.2472 649643.2464 0 333173.4359 0 201840.4684 151618.1224 303468.104 2180897.507 286624.7687 99235.26582 0 440322.0612 0 20050.72793 0 21738.60151 0 573.2933_230.7 C06991;C07239;C08526;C09223;C11329;C11782;C12195 Etodolac;Ritodrine;Galanthamine;Galantamine;Mesembrenone;N-Acetyl-ala-ala-ala-methylester;NAc-AAA-ME;Dihydromorphine;Zephyramine 2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H Multiple InChIKey=NNYBQONXHNTVIJ-UHFFFAOYSA-N;InChIKey=IOVGROKTTNBUGK-SJCJKPOMSA-N;InChIKey=ASUTZQLVASHGKV-JDFRZJQESA-N;NA;NA;InChIKey=IJVCSMSMFSCRME-KBQPJGBKSA-N;NA 573.2933 230.7 4;4;4;4;4;4;4 573.3468_59.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 64923.64477 0 0 88043.94491 197476.9812 0 172898.1469 0 20600.4493 0 0 0 239372.0229 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110561.734 0 0 0 0 0 0 0 92875.21847 0 0 0 0 110742.9834 110449.114 0 0 0 0 95956.8813 0 0 0 0 0 94644.88519 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211213.5414 167251.2596 117229.8928 0 0 0 0 0 336079.025 0 0 199071.2778 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102241.9425 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163825.2737 102388.0449 110510.7645 0 0 0 0 0 200023.4936 0 0 0 0 0 0 0 0 0 0 335169.8108 0 494679.6514 0 0 0 0 0 0 0 0 0 0 0 0 0 573.3468_59.2 C04859;C08885 (20S22S25S)-2225-Epoxyfurost-5-ene-3beta26-diol 3-O-beta-D-glucoside;Agavoside A M-H2O-H;M-H2O-H Multiple NA;NA 573.3468 59.2 4;4 573.4497_280.7 39810063.3 45742663.13 35607789.72 36831176.62 0 0 0 0 4972715.764 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4663186.444 4448647.061 4671804.041 0 0 0 0 0 0 0 4053186.08 0 0 0 0 0 0 0 0 0 0 0 0 51943541.43 49522254.04 41677114.68 16968114.22 35549289.35 37292454.09 0 0 0 0 0 0 0 0 0 0 1534802.885 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 52079495.76 51962615.01 22646815.01 22997090.48 37707756.88 36269617.68 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 43726246.13 42132138.37 26883825.8 23409667.61 32621123.8 31660925.94 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 45966060.85 46398328.46 33796118.7 36243195.1 573.4497_280.7 - - - - - 573.4497 280.7 4 573.5976_34.2 1594550.405 0 0 843087.5795 810363.285 2256406.902 0 1281042.203 927355.2693 3713432.429 1422395.227 1583421 1276313.966 1568298.173 1053224.145 2800714.912 1350811.165 408480.7181 2149078.496 1086059.664 1898648.803 1289839.703 1236083.236 1136415.863 966328.9236 953567.9326 1404030.408 2061111.615 938082.7706 723396.2816 1312310.817 741225.3974 1028260.187 1201427.418 1120062.72 831207.5052 471524.8583 773047.7224 1844715.417 778639.3751 949416.4888 1274225.435 2376041.256 1402931.101 2573280.495 753672.1196 0 0 0 0 0 2802601.601 684104.3128 806143.655 1422746.447 884283.9889 730152.3872 928391.4173 930944.2086 779249.4911 759436.1155 796175.8235 1812200.964 0 1063465.875 659112.3365 928353.136 943304.7946 3095851.648 0 1048958.881 0 729394.206 600151.4339 2295254.522 3271428.186 970903.794 762966.1417 800441.7002 1552340.485 2223336.13 787305.2103 1907187.346 1807213.947 0 1465841.55 0 0 1115141.823 876104.2102 720656.5137 2273663.905 2158630.56 1263958.713 0 0 0 0 0 0 653430.2 414606.4816 0 1824711.698 1968678.477 1534481.69 852815.289 690962.816 1152993.233 837096.3631 2086202.03 352372.0764 1462270.877 1373592.9 852915.8065 937583.3258 2092840.526 2517885.879 1100085.777 995608.4949 526795.4888 573083.1979 1420074.353 891745.6019 2703169.176 2397506.691 948359.012 1531606.785 2097973.864 1546632.331 1276051.847 998822.2778 2117589.189 632877.7531 1954036.251 665189.7079 895511.7971 1829608.412 1192744.7 928720.4238 1025446.399 1074228.471 0 0 320198.485 0 0 0 319949.3734 595893.3707 1502689.788 196347.5331 1214004.1 309403.9517 1727625.39 1683650.052 749348.3003 0 0 1728280.752 1416077.501 1996788.538 0 1186952.146 0 2169670.389 909378.8759 347524.542 275837.054 0 2097333.985 1125903.013 437148.0032 1639918.058 996679.0245 2585722.221 2822955.265 1383441.002 2379601.422 2146380.86 572785.9456 1611036.462 1296965.428 2389623.359 2356657.031 2003215.384 1522495.423 0 0 0 1659289.381 573.5976_34.2 - - - - - 573.5976 34.2 4 573.7449_25.6 972836.9876 0 0 0 2128969.98 1368970.279 1262436.037 1318257.121 1135158.399 1594014.072 2306149.187 835981.7869 1986632.178 2729248.258 987209.2956 937958.3135 2103492.339 0 706468.5234 2110228.039 0 664417.7333 2030469.755 941299.454 2882119.317 948459.5199 859661.0873 1412549.708 588228.3015 1217722.77 671481.8943 1986447.201 1152432.201 1404063.373 2169738.477 835464.0002 998477.8648 652979.964 613241.325 1788857.657 760494.9947 692602.8216 758542.2381 644883.2111 537580.8606 545722.0876 0 0 0 0 880372.882 0 617447.951 941024.9181 1511303.436 886404.3131 1011357.553 1034274.826 1776144.743 899101.926 916400.8323 1778701.065 1216178.543 927347.4683 1219149.229 1059306.78 1859433.48 870546.3689 1234972.967 3707471.75 1051265.449 2053768.96 976309.0063 1745751.18 1025199.102 1105476.887 888449.7173 873976.0147 922942.3155 2768223.793 1223925.014 1078055.741 1998082.354 1328139.31 1238336.367 310926.5546 836051.6058 734986.8168 1404668.341 709107.0848 1988342.438 807693.4883 897166.0661 1127357.602 0 0 0 0 0 0 1622377.216 2866811.55 982271.3305 836781.9939 861049.8142 1714348.287 1072604.693 985853.8424 1142089.906 2009790.756 1143259.698 1521477.747 1174427.066 1553323.149 757877.4336 575408.542 1754046.85 2130571.024 867411.9446 652810.3545 1055096.611 1959179.392 1867009.517 723727.6023 2074004.027 544516.3478 1400285.324 993451.2242 881817.5536 1007607.116 1984459.415 960099.4372 639838.3968 1102455.187 1694504.663 1033185.749 1705737.49 767436.5902 1083004.726 1059290.486 786749.6666 466314.4706 0 0 0 0 0 0 1923695.787 852994.8024 860535.9438 1241594.334 869635.5186 1429663.048 969235.4933 1148368.184 1746808.246 1028118.13 1577567.752 817517.8225 2125451.568 1995765.452 2818671.185 947537.0746 534149.0691 1024358.117 1394227.962 1690727.102 1562256.229 944878.689 791228.2258 1932722.3 913669.4703 1134469.64 1861761.973 546413.4365 542968.461 675088.079 1152920.485 940306.9495 944314.6367 880765.7486 797087.2647 745173.6731 2221028.773 1824189.319 866256.2319 0 0 0 1830053.385 573.7449_25.6 - - - - - 573.7449 25.6 4 574.2511_56.5 465241.414 839796.4356 498680.5343 522115.2069 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416624.1775 373570.0952 712824.1804 771468.4089 502452.0607 354554.0101 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 370203.8519 336896.6264 515150.8361 527784.0082 359289.8971 340674.0851 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 0 0 0 0 0 314168.8897 308024.8399 678714.0451 714619.5225 376909.4764 407697.7538 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 0 0 0 0 0 0 0 0 0 0 0 0 0 367389.525 374377.9239 549224.4443 550196.7107 574.2511_56.5 C01555 Apramycin M+Cl Unique NA 574.2511 56.5 4 574.4531_278.3 10255522.51 13941344.86 9826532.597 10232744.7 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 18787257.05 16370673.06 11917256.3 6063622.135 13231555.96 13552177.8 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 17871108.01 18173964.81 8246536.807 9071582.249 14977168.11 13159332.08 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 16492342.76 15203947.06 11005319.47 9052977.512 12418115.88 11729025.08 0 0 0 0 643976.683 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 17084101.01 17298079.06 12869050.81 13096461.82 574.4531_278.3 - - - - - 574.4531 278.3 4 574.5653_29.3 17821940.57 10760631.68 12703616.8 11958643.63 15028189.55 15171821.27 18098646.85 22341839.05 13906071.42 17750541.61 21775143.06 18575042.59 18871275.72 16779285.36 17091490.65 20718229 18196416.26 17494133.32 20501350.99 13364450.19 19311628.44 19849698.08 18447820.94 20117377.67 14574775.76 18855698.03 16393977.68 17258940.08 17769387.03 14069575.36 16836751.64 18433595.94 15533855.24 16770219.16 19291069.15 15525131.02 10909560.45 16804325.12 18554244.02 18618895.89 18963424.71 14660881.94 16138871.87 15904196.67 10160671.14 11093208.33 11337840.23 11161068.68 11199475.38 9256067.464 11234611.85 10972023.19 13159467.25 15032336.21 17397629.75 20612066.6 20892503.68 20322475.55 19012442.2 12488776.93 18462652.09 17193858.53 19282433.67 20735618.54 16983438.89 17089725.03 17098525.02 18280253.9 19553745.61 15927158.2 17888449.75 20193484.03 11627826.49 8519395.273 19035575.38 18313694.06 21383998.5 13355765.8 13577039.4 15212110.39 17932800.03 18092493.56 10781290.26 16970195.34 17985289.17 17539998.42 18283499.43 19120301.59 19016733.08 17749458.4 18392906.15 17949515.25 15311394.86 15200221.16 13830273.16 11832641.98 10334995.56 12597042.21 10535919.96 13386699.07 12401131.46 10941994.22 15725315.41 16849837.09 16741166.97 17361175.2 16680223.79 20475254.5 15273163.16 12578630.54 22314990.44 17016319.01 14845351.98 16823771.61 15856367.79 20234934.8 18661220.89 20337875.29 18247549.94 17002644.76 14677135.59 12171698.05 15839810.72 14744078.44 24792781.04 16911444.29 18580411.64 19660517.79 16113962.94 17390027.61 19653732.25 19597890.69 20074346.61 14429622.86 16735480.96 16754931.93 18933858.13 19803192.84 15392832.8 18287343.69 12445258.26 11274767.99 15640789.35 10251251.19 12382664.4 11883325.3 12484681.84 15655542.73 16096170.72 12942666.21 17197149.72 12940295.57 22691669.51 17667186.12 16290132.14 18943708.1 14537599.12 12609282.19 19669792.34 17229980.4 14167474.7 18868168.33 11211578.78 11510725.6 10942147.98 19633542.74 17919662.73 16053340.24 12707613 19786129.72 20095175.41 13965843.16 14594104.16 18000914.6 15778775.29 14467984.46 20345641.86 16228771.51 19419180.66 16095458.34 13415141.77 19564554.06 18590295.44 16539910.78 19882811.58 16364955.43 15739737.6 17300031.88 13133772.5 15185059.09 21434859.64 574.5653_29.3 - - - - - 574.5653 29.3 4 574.5947_35.4 0 0 0 0 0 0 0 0 0 0 0 5427885.245 0 588630.3363 546972.1751 0 726944.2014 0 0 0 1211801.666 0 0 0 0 0 0 792116.0285 0 0 0 1024809.129 0 1035494.29 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 1307385.537 0 0 0 0 0 0 723948.0337 0 0 0 317371.3285 1297284.769 0 0 0 0 0 0 0 0 0 1289007.97 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 1937127.584 0 0 0 0 279880.0515 0 0 4902447.724 0 0 0 1973178.089 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 0 0 0 0 872540.2749 0 0 0 0 0 768471.2188 1349705.976 0 0 0 0 0 0 0 574.5947_35.4 - - - - - 574.5947 35.4 4 574.6113_23.2 5895588.077 0 1714655.452 0 11876858.29 6204032.334 8595521.501 8078333.79 8560527.498 11038901.77 7297522.518 7677018.76 5457608.119 9795373.074 7313157.403 9016032.142 6991230.319 6194321.692 8023234.561 7701738.555 7140617.642 12358990.33 5088232.712 8244079.859 10408064.75 7925172.921 7814339.339 6648922.652 10688949.87 8953682.188 9224298.048 9188722.435 8453925.605 9552465.887 10307107.79 5363262.309 8382698.371 10857602.51 7446885.989 7122754.816 11568862.91 12153755.69 10994861.3 11117685.37 8960680.296 9186138.187 0 0 0 0 0 0 4022067.347 5410594.554 9789951.404 8165217.191 10977322.02 8414670.223 10671856.97 7160032.735 9176889.158 10031867.05 12613648.2 11135183.96 10166931.86 7134805.962 8636890.424 6842051.056 7316613.415 9781539.707 8211973.846 10831442.36 6300670.585 5624154.817 9221985.627 10075888.69 8543704.16 7466267.897 8942310.378 8185395.107 8796886.919 9903502.092 7560259.736 10655502.91 7313339.451 7483438.476 8801532.988 11010494.66 8689983.105 10079093.04 8491262.944 7518274.802 6579359.441 7189985.259 0 0 0 0 0 0 5927074.459 4078586.801 8495026.456 8057437.926 6478105.89 9296249.559 9797278.456 12592516.45 11104517.11 5017669.756 6670383.722 6122431.163 11390947.43 5843751.376 6509647.072 8387514.987 10049569 8253137.682 8525108.589 9440191.991 6105769.864 5561132.525 7634781.914 8206714.775 5613611.796 6527587.394 8860183.568 9901190.024 11231287.66 5717147.132 9861805.122 6249184.302 8380603.961 8031836.573 12490506.72 8995732.167 10213981.53 9367894.926 10818341.57 12544499.73 8922959.13 7821047.416 0 0 0 0 0 0 5050214.815 5370203.225 11077226.01 6999900.065 6555911.505 7370472.24 9049633.763 8601122.245 8488236.696 7100934.076 6081766.908 8794723.163 12622811.35 12701809.21 10013416.33 9733878.001 7872906.188 8255370.851 7600380.019 4994948.936 5139080.353 9982153.254 6219411.984 8525373.922 6844561.305 8949257.712 9868648.976 10602793.55 9193492.981 6895926.57 12144970.54 7421643.076 9698336.81 8353612.662 10079099.79 10597391.19 12119251.09 9183719.936 9212859.095 0 0 0 7801554.015 574.6113_23.2 - - - - - 574.6113 23.2 4 574.6938_27.4 0 1014048.404 1605846.105 708636.0051 0 0 1313635.993 1734236.429 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2780269.436 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1306780.584 0 0 0 0 0 889246.7566 629586.9432 1514627.412 1256276.75 854614.8228 1944828.306 0 0 1263315.186 0 0 1749733.344 0 0 0 0 0 0 0 0 1031554.689 0 0 0 0 683640.6089 753356.7227 0 0 0 0 0 0 0 0 0 456709.401 1428762.053 0 0 0 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453922.1339 207427.0681 177052.5334 0 1999734.801 4063202.295 1764954.023 932093.3212 0 0 0 0 0 3981258.353 0 186033.1492 2552797.887 947598.5308 0 3252979.924 718798.5584 3740638.133 408372.1534 0 1679567.12 887358.7138 592140.4339 1134280.467 3285429.718 2198688.802 606275.2176 1034929.975 470602.684 608600.8939 293936.2076 1171180.586 1478192.5 0 1153980.509 896660.9235 810715.7493 1234815.583 0 0 0 0 0 0 859901.4606 1059285.1 0 501974.4792 5709827.862 1798011.217 1050888.319 1143720.676 841129.2192 1137408.994 2010913.252 3423717.898 1832934.535 543320.2665 2755410.22 815618.4281 0 582528.9368 1233514.531 1405952.31 356089.0479 463895.5186 0 713534.9595 3003828.622 1287446.753 835836.8568 379334.0661 451076.3908 962661.3652 754748.3185 1128679.455 2111182.038 910779.8933 251521.2106 1475750.501 871391.5415 2590770.814 1134674.262 0 3434925.254 1552510.405 0 0 0 0 0 0 784319.3065 1531054.391 1326735.102 1385797.112 0 372884.6904 1002733.859 2490933.917 1549281.367 603793.4459 0 0 0 2150567.233 3701870.702 1921739.492 958385.2031 1355534.325 475935.604 981114.1054 2352308.472 1808656.494 1014331.776 568367.2991 0 0 1463012.866 2138283.117 0 0 4488994.601 1881004.377 148903.0439 731440.5602 3988106.018 706757.0367 664438.7955 2193740.768 1236412.604 1193014.25 517334.9278 799169.9435 0 0 0 0 0 0 632160.3667 559212.2217 1083865.694 812841.09 1053640.454 1171521.424 1017128.552 1920829.522 1355618.375 506309.6058 1923540.546 556321.0261 1844899.04 2444834.622 1205074.917 633402.2155 3046286.181 0 2169308.36 531803.0469 1624259.221 1516705.055 0 1890165.113 0 0 0 997024.9598 5980940.166 0 768203.1552 0 0 688514.5761 2452352.751 0 796421.8719 1265177.722 836611.4615 0 0 0 0 575.6309_23.6 - - - - - 575.6309 23.6 4 575.7409_25.5 1333180.699 0 0 0 1371378.375 1370995.657 2111496.742 1392305.043 1510996.91 1518348.535 3134277.323 1275562.454 1669748.922 2128760.822 1626997.575 1550865.276 1173916.752 2246407.406 3652028.435 1477427.747 2426719.155 1751592.912 1233749.008 1956550.389 2275281.294 1275403.951 1842461.423 2019263.421 2037508.964 1626510.938 1774339.116 2009889.458 1889461.61 1647185.259 1809945.312 1385057.756 1471878.023 2744831.581 1767668.741 1945151.989 2825831.514 2554979.598 1290532.117 1805513.931 1926869.077 1137379.479 0 0 0 0 0 0 1561080.298 2569538.989 2343091.413 1581657.564 1062631.174 2975002.646 2781035.261 1197165.547 1900720.764 2347896.077 1919297.855 1922563.234 1692412.269 2913575.592 2555402.379 2146287.931 1321743.863 2717679.737 1902998.792 2031917.581 2566227.851 557210.9234 1566510.961 1537719.771 1570128.729 1263322.259 1417795.163 2383937.427 2063073.128 1945416.642 892087.5296 1326642.875 2224552.303 856802.8491 2764463.061 2546327.531 1773820.075 2414067.885 2608751.842 908307.8119 1523702.983 2229659.824 0 0 0 0 0 0 2155180.751 2813266.259 1699315.472 2281752.448 1188544.905 2837584.738 2134976.88 3132462.149 2506507.075 1019561.675 2134185.736 775499.4608 2581742.591 968590.4184 1741750.579 1533557.638 2657186.5 2189373.912 1557208.972 1316581.02 2418052.197 2144984.048 2443321.18 1946042.021 0 1292635.011 2589223.096 1558483.855 1393470.017 0 1658809.662 1508605.961 1150070.704 2162959.232 2137826.978 2288877.458 2402016.212 1746625.213 2154451.842 1906398.077 1617510.823 1461667.746 0 0 0 0 0 0 2199541.447 1823838.542 2136013.902 2921715.137 1576259.756 3512198.67 2007589.704 1788201.1 2525349.017 1299988.053 1268067.208 1321378.541 1953418.251 2239955.137 1123668 1990993.178 1958276.812 1740043.719 1075427.264 1751600.386 2215399.239 1936194.998 2167846.703 2620937.548 2752553.727 1493578.767 0 1799749.953 1094352.003 1864442.907 1749931.721 1182021.797 2392082.407 1842264.192 1631928.997 1593825.807 1955986.109 2310527.754 1343235.296 0 0 0 1056636.935 575.7409_25.5 - - - - - 575.7409 25.5 4 575.8268_33.3 0 2631817.193 1829808.634 2809377.187 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 3164002.444 1042451.839 1714010.631 1585764.964 1841542.073 1692934.231 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 1407701.053 0 0 0 0 0 0 0 0 0 0 0 0 6929869.006 2523710.68 1814635.201 1823720.772 1499912.671 1492083.416 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 7050707.929 2520174.693 1608797.187 1453933.226 1636185.552 1280860.474 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 0 0 0 0 6406049.55 2339213.072 1673886.688 540686.1888 575.8268_33.3 - - - - - 575.8268 33.3 4 576.07_202.9 0 0 0 0 0 0 0 124411.6946 0 0 0 187399.4267 0 0 0 0 0 0 0 0 0 0 0 42162.10959 0 0 0 0 0 0 0 0 0 0 144089.1807 0 0 0 0 0 34190.91486 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 58823.56603 148397.6326 117495.7457 0 528712.5351 0 109673.3654 42632.19989 124965.8691 0 51346.61003 0 0 0 0 0 44579.48201 113989.7269 100331.2699 57736.27657 60672.30732 52235.75498 148457.1518 52241.0692 58544.79722 42339.76594 59356.20273 145272.2637 0 80029.43036 57715.4752 58610.08621 130430.7095 196905.2273 0 50641.18525 0 0 0 0 0 0 0 0 28573.0455 88269.92405 76793.74357 307457.2538 92494.30962 81643.81518 0 0 60212.92973 44194.29546 61389.0051 26732.16197 50371.03581 71689.1102 0 42927.91764 129491.2453 103579.8048 0 0 0 70974.46153 53435.69156 0 0 0 187230.6778 0 215034.7181 0 54742.53129 116752.9744 0 73961.40894 63903.2715 66235.59323 59033.9068 74660.78391 0 0 0 0 96281.38486 0 0 0 0 0 0 0 69717.59831 134223.3582 45599.25343 94977.33621 0 0 49038.20098 112277.9148 309276.3378 37699.69552 0 48760.76442 36056.7014 76527.98034 0 0 0 110756.7607 73720.91302 48925.32755 120859.4603 236968.7733 63713.85694 40998.34245 45347.66171 36207.0235 0 63096.74518 52088.5967 42922.64108 0 0 41990.81991 0 287334.5865 0 0 0 0 576.07_202.9 C04896;C04916 5-(5-Phospho-D-ribosylaminoformimino)-1-(5-phosphoribosyl)-imidazole-4-carboxamide;N-(5-Phospho-D-ribosylformimino)-5-amino-1-(5-phospho-D-ribosyl)-4-imidazolecarboxamide;N-(5-Phosphoribosylformimino)-5-amino-1-(5-phosphoribosyl)-4-imidazolecarboxamide;Phosphoribosyl-formimino-AICAR-phosphate;1-(5-Phosphoribosyl)-5-(5-phosphoribosylamino)methylideneaminoimidazole-4-carboxamide;1-(5-Phospho-beta-D-ribosyl)-5-(5-phospho-beta-D-ribosylamino)methylideneaminoimidazole-4-carboxamide;N-(5-Phospho-D-1-ribulosylformimino)-5-amino-1-(5-phospho-D-ribosyl)-4-imidazolecarboxamide;5-(5-Phospho-1-deoxyribulos-1-ylamino)methylideneamino-1-(5-phosphoribosyl)imidazole-4-carboxamide;Phosphoribulosyl-formimino-AICAR-phosphate;5-(5-Phospho-1-deoxy-D-ribulos-1-ylamino)methylideneamino-1-(5-phospho-beta-D-ribosyl)imidazole-4-carboxamide M-H;M-H Multiple InChIKey=QOUSHGMTBIIAHR-UHFFFAOYSA-N;InChIKey=BLKFNHOCHNCLII-IIZOACFYSA-N 576.07 202.9 3;3 576.3258_193.8 3017975.447 4635699.647 2828431.131 2262820.116 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 904324.8235 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3002258.991 4382641.585 2859459.347 2211385.244 3431559.878 3429022.016 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 3626380.974 3688614.321 2380821.169 1925828.747 2403871.366 2476877.053 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 4064849.048 5120259.377 2945496.169 2741759.918 2624111.354 3468980.447 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 0 0 0 0 0 0 0 0 0 0 0 0 0 3592133.385 3431646.607 2533036.454 3871403.236 576.3258_193.8 - - - - - 576.3258 193.8 4 576.4669_291.3 1241790.59 957991.923 728185.3429 669307.9391 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1910888.363 772094.3508 1388197.874 1181463.049 932483.9323 1008901.777 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1572104.172 1802201.411 1629889.123 658777.7249 606406.8451 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1451280.211 1563364.076 1686308.105 1271105.294 242846.205 297002.9022 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 990463.9579 434888.6232 2774191.906 960216.9054 576.4669_291.3 - - - - - 576.4669 291.3 4 576.5607_29.7 27877515.6 18073724.08 17301318.84 17692893.99 18221700.36 19186215.46 25982448.17 34928710.59 22204543.66 28170790.84 27679876.99 26654407.47 26234471.07 25594286.39 28147525.59 31517860.95 28055501.1 27575394.74 29657734.64 22939867.48 29920155.19 30180320.3 24865039.22 27266289.9 22370875.34 23320251.64 24718843.24 27973317.49 31413140.13 22015596.01 28296381.99 26666019.19 22501734.05 25003228.47 30544524.3 18050730.35 20572399.42 25787394.65 29548422.18 26334961.41 31110502.89 27446102.67 26292879.35 25890871.33 19195086.56 18783427.55 16620765.67 15682679.45 18316883.9 14657899.16 16101927.88 15264649.01 22289019.73 22366393.58 26826274.15 30364056.43 30727523.32 29375828.67 28252987.85 22439910.2 27547697.23 27797329.02 26127104.03 28634485 26157889.66 25884503.19 24713584.53 26335685 28849653.45 28361331.84 25627631.72 31683492.95 22290565.26 19084226.82 26311372.16 26396774.67 27215006.34 23834726.59 20735510.75 27444306.49 28551545.95 27934023.68 18315283.7 28913471.58 27218067.49 25635289.57 32452398.67 29005317.66 27650287.95 27708388.78 28347724.46 27744109.49 21553130.12 22907641.57 18349398.32 14475108.52 12839350.09 17463940.03 13498509.34 17399083.47 19792794.22 19651434.2 23870697.77 25381933.42 24148538.11 27920954.9 26698211.94 35520991.49 27057060.12 16282288.09 29317647.27 26140607.04 24966869.96 24610378.04 26577443.64 29486320.99 28036432.74 28299786.4 29056479.09 24670587.3 23286023.72 19295818.18 24453434.49 25643895.54 31403460.91 26954084.75 28613903.94 28801166.83 25764806.76 27494160.6 29181710.45 27415828.31 26906460.91 26262618.05 25703783.88 25572551.07 28167900.92 29525255.05 25911007.48 27583964.1 19929652.82 22841773.8 18373492.15 16035717.07 16583717.28 17987018.61 16249227.37 18343881.63 24173896.3 19820771.67 27842163.62 23116304.28 30434111.12 27633478.36 25373673.5 25153009.05 23686044.35 22089671.57 27594630.19 29320619.91 21952982.25 28664015.83 18711623.47 20003013.18 16685692.11 27391569.51 29219236.84 21660933.03 21448893.39 28811487.25 31353310.17 23164584.66 26265989.36 24468742.41 25571250.55 23060936.52 30977562.2 26249079.29 34253441.33 26986234.63 22300958.69 29841291.94 30346008.56 27024967.91 27983683.16 24379904.3 23666376.47 20559674.49 18665237.43 18879199.05 30236971.53 576.5607_29.7 - - - - - 576.5607 29.7 4 576.5879_34 0 0 0 0 0 0 146573.4879 0 0 0 0 0 56851.39048 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286627.1605 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250578.3353 0 0 312868.8533 0 515852.2887 0 0 0 0 0 0 0 0 538528.6438 0 0 0 764966.3713 0 569858.284 0 327674.4909 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253277.6204 0 764487.3611 0 0 0 0 0 0 0 0 0 0 0 0 511245.9394 785920.7834 0 541407.0318 0 0 0 0 0 0 0 0 0 0 0 586239.5167 0 0 0 0 0 0 0 0 203055.9339 0 0 0 0 0 0 0 0 0 0 921586.916 767175.4411 640004.872 0 463922.511 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 464453.4176 0 0 0 0 0 0 0 0 591156.9689 0 381843.9062 0 0 0 0 0 0 576.5879_34 - - - - - 576.5879 34 4 576.6064_23.7 0 0 0 0 0 0 0 0 0 691319.0852 798857.306 0 505669.4452 768392.0283 565402.499 887715.141 0 0 767788.3078 0 0 0 0 503654.6926 0 0 781299.3977 0 783712.0351 876853.624 0 2967881.14 1722852.211 2071100.998 2396447.098 0 0 0 0 0 0 720911.9661 729606.7585 0 0 0 0 0 0 0 0 0 2678030.184 0 0 0 0 0 1792103.612 1429399.477 0 0 0 0 0 0 2136945.416 0 0 643946.8697 314847.3541 723680.638 1925027.172 0 1444625.75 0 849706.2284 0 1134262.992 0 0 304297.3894 181921.3701 0 0 0 0 731595.426 1351523.888 402874.8204 0 0 0 0 0 0 0 0 0 0 0 1188864.114 3158425.292 1178646.44 0 0 1752291.817 0 288340.4187 0 0 803856.5332 0 0 0 0 1526867.131 781961.7865 2466548.533 1726338.791 0 0 877722.8216 3643898.507 0 0 0 1027119.636 0 0 0 953246.2337 0 0 0 2448539.239 0 0 0 490843.4442 1287172.349 0 0 0 0 0 0 0 372547.2791 1808898.03 0 1487406.712 784967.0922 1342885.841 0 1580883.964 0 0 840264.346 0 2126776.175 433378.3368 0 0 1321349.548 1779551.071 1382057.498 0 1428978.142 0 0 0 1092647.943 737618.9696 0 0 0 0 0 0 0 871249.7199 2106726.741 0 0 0 1345449.955 1012019.961 0 0 0 576.6064_23.7 - - - - - 576.6064 23.7 4 576.6324_30.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2197440.814 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3653511.611 0 0 1836207.045 1491246.027 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 989210.7607 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1822223.737 0 0 0 0 0 0 0 0 0 0 0 0 1744692.474 1338600.944 0 1084866.741 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1716870.018 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2191438.971 0 0 0 0 0 0 0 0 0 0 0 0 0 1730801.22 0 0 0 0 0 0 0 0 0 0 0 0 808668.014 0 0 0 0 0 0 0 0 576.6324_30.9 - - - - - 576.6324 30.9 4 576.6509_23.9 5033111.544 1286906.618 2647853.749 2231497.936 10927949.92 10117436.6 9603841.629 9486031.721 8890829.056 12610608.15 8968908.836 8477481.268 5930259.279 11011470.53 7718044.292 8705914.52 7069587.203 6841455.558 9634678.546 8661822.167 7492704.768 12425405.74 5984869.355 11245414.08 10947101.24 9076428.152 7111713.821 7822599.028 12342464.05 11054095.78 11431436.8 11347743.73 8490682.563 10994064.16 13331661.93 8918094.742 9042239.477 13661014.51 8948459.703 8155881.229 12063639.8 10986971.08 13175363.72 11962200.45 10260165.88 9684284.622 2530656.432 2488377.689 966013.8527 0 1383296.382 781496.9619 6210423.943 5245888.478 11636078.28 9113033.254 10835044.4 10391402.1 9849124.205 8675384.007 9329656.564 10087989.16 13704573.08 11001358.18 11719597.55 9515548.324 9775097.622 8262240.175 7890468.082 10075984.76 9346904.882 10924384.58 5977950.035 5115074.869 10494941.51 14184792.6 8355936.139 6845756.447 9177496.312 9162182.713 12114299.1 10271649.14 10134767.44 12301670.46 9845936.11 7870890.486 8964132.697 11564195.88 9709669.872 12162056.55 9473526.854 8848212.61 7564158.438 8329208.083 0 0 0 924144.0004 1184957.662 1706026.01 6464417.222 6291404.617 11644796.13 9495103.128 9483328.412 11322359.94 12469024.03 13822922.98 13118869.33 7262723.866 8844713.416 6110109.31 13066452.16 7518184.875 7125041.385 8248449.537 10575193.44 10038117.17 9337841.55 9485000.113 6594512.266 7560519.562 10048286.27 9643727.649 6357252.144 10280109.35 9255065.303 10415004.05 12104946.92 6182900.163 12369454.98 8779499.546 9911769.913 9553527.139 12471078.46 8625760.226 10474037.07 8908627.117 11834322.99 11531598.07 8592815.74 8606576.931 559679.3044 1770976.262 0 1258516.286 1924033.785 1865988.512 7520769.542 5996073.086 10063783.24 8217121.27 7358828.15 8890399.009 9222693.352 10180071.25 11257562.08 9066193.316 6302281.372 9799661.638 15284255.14 14158309.67 12212608.5 11099137.73 10363294.95 9548089.579 8565293.615 6483983.11 6097197.77 10503929.58 6619232.698 9420573.927 6458673.226 8908700.002 10655822.97 9908909.641 10749502.33 7939535.4 13690330.97 9775887.056 10418533.96 10329447.91 10345925.74 11100281.8 14512919.62 8844493.7 9125319.858 2379734.698 2823854.529 0 7639304.566 576.6509_23.9 - - - - - 576.6509 23.9 4 576.728_41.4 0 0 0 0 0 0 975829.4291 900280.0228 0 1858368.42 1218757.239 1041037.058 0 0 0 0 0 665920.1035 0 0 0 0 0 0 0 1603262.895 0 0 1238145.895 0 0 581519.2241 0 807828.8861 1018054.362 0 0 411769.8321 525986.056 0 0 0 657574.289 0 2986203.124 2688242.724 0 0 0 0 0 0 0 0 0 837095.7145 0 0 960767.1213 0 0 0 0 0 3799683.176 0 0 0 0 0 437120.3062 0 569094.8033 0 0 659194.2972 536570.3777 0 0 0 1904985.105 0 944390.2526 0 0 0 0 0 0 544359.3717 881859.9348 0 0 0 0 0 0 0 0 0 0 0 0 0 0 464953.1245 0 0 0 0 0 0 1963646.778 0 0 0 0 0 0 0 336907.0259 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2566966.093 0 0 0 0 0 0 0 0 0 0 0 0 0 1210045.322 0 0 0 0 0 3190374.271 0 2216402.081 881363.8358 770436.5163 0 507720.3354 0 0 1882504.117 0 0 0 1215997.826 847355.9589 0 1185015.062 0 0 0 0 0 1248257.766 0 1846441.967 1648578.767 1363585.095 0 0 0 0 576.728_41.4 - - - - - 576.728 41.4 4 576.7396_90.4 0 0 0 0 0 0 214291.6098 215523.2666 61294.22157 156764.1883 68997.63913 130169.8451 261947.4823 0 176403.4531 101909.9715 64959.27822 222276.3652 226057.6159 126776.2375 182135.5276 35819.2966 0 140355.3651 15874.46621 67460.16949 45871.06985 93355.37078 178850.9446 135897.5931 135807.4809 267697.1095 134680.646 224479.602 134807.4705 63292.75904 177090.2341 142722.2624 203112.7544 0 110491.5193 82705.07462 151323.5879 82765.14941 0 34966.38291 0 0 0 0 0 0 0 52803.16709 212628.1888 288851.092 167499.9702 0 106623.1108 195347.4228 239066.3675 0 77123.27203 0 0 0 127092.8285 11843.7499 46584.00813 0 135452.0783 34144.5801 213848.9304 0 136787.9005 198644.6095 202572.8888 125895.584 0 108992.0676 147060.2252 122684.8002 166346.9447 24781.98356 129545.9679 0 96422.94266 170788.091 191575.8528 50449.38175 194865.6387 72203.67195 0 0 0 0 0 0 0 0 0 0 119129.8816 0 157165.6876 257501.8257 50542.57176 0 105874.5744 51357.60627 188925.2967 117047.0156 240226.9753 165192.2682 0 164976.6506 59691.65751 0 0 0 70924.25607 0 121810.0083 104398.8875 146433.9687 164530.3222 0 155838.3457 88388.41871 116921.9574 71415.86418 44577.94226 78242.74844 0 106734.0261 0 56763.35497 0 0 0 0 0 0 0 0 0 0 0 0 0 177995.6009 0 0 0 75909.42924 126648.0084 0 136727.3058 124260.3705 0 0 53956.28377 103733.5648 108375.6985 184816.4224 0 182580.4008 0 0 198874.373 145733.1855 0 0 159828.4031 93326.82718 0 133101.893 0 0 143463.4006 0 0 0 0 0 0 0 0 0 0 0 576.7396_90.4 - - - - - 576.7396 90.4 4 576.7797_26.9 8214152.855 9411099.889 11590818.7 12132532.47 7036703.344 7179497.59 6393845.239 5103377.539 6765568.644 7156596.994 6017020.033 4470064.378 3832077.282 4359074.622 5324144.639 3309205.37 3176651.818 6453368.506 5211044.774 6077414.019 4444299.475 6665659.58 7344659.286 7450260.998 6708709.239 6457151.49 5828419.348 5077952.081 5773868.998 6345664.554 5653563.217 6612786.226 3885921.016 5877765.613 7124890.291 5152369.372 3410921.44 7057885.356 7648255.637 8117901.262 7651936.337 6695103.685 5691583.011 6241817.395 6318121.494 7314142.517 12587087.75 12720117.12 7831338.642 10205170.05 10620281.05 12808485.34 6815585.675 7130567.96 6791397.143 6044129.02 6921572.474 6803611.203 7123454.825 5087346.194 7647181.85 7388993.386 9251964.308 5925253.048 5828093.916 7156796.601 5842239.12 6198398.69 5997886.584 6231653.163 5570059.379 7608336.117 6968680.708 7346044.136 5424921.619 4706849.744 5855730.545 5357467.448 5782898.446 5162018.525 5272503.34 6008297.499 3836365.826 4608952.155 5289594.491 4069827.177 4324902.639 5786950.436 6969585.891 3515091.569 6563624.856 4603585.714 6252176.657 6304741.26 13686107.99 12286404.9 9815196.753 10333418.15 12237734.73 13006197.54 7715770.775 7723590.926 5683499.44 6313864.783 4674392.753 6590958.59 6449816.518 5817335.849 4561223.639 5066173.743 4448488.75 6008165.961 6130010.825 4917957.699 6776112.72 6229687.256 6626926.016 6135759.229 6408314.822 6535069.109 7599548.908 7858609.623 5750932.132 5615498.021 2381228.644 4016441.651 7210503.388 6035239.741 4105786.629 3613697.15 5463136.918 5505384.794 5652274.331 5315234.709 3961527.846 7016608.924 5961324.064 5597862.159 6482613.307 6827591.59 7078993.931 6766018.603 13427865.85 12771551.01 9212476.068 10055899.57 12210449.58 12829689.11 7406607.314 7155938.062 5235283.704 6089373.392 8367757.243 7561868.033 6243288.087 5868145.528 5718891.192 5191468.418 5237471.114 5429654.299 5604631.199 5246756.829 4980646.39 5463033.932 5632275.405 5759394.087 5232293.477 7167206.026 7115184.631 5225156.279 5897594.695 6054726.493 6963435.631 5475395.439 6152306.879 4239878.076 5364728.515 5289582.287 3504799.168 4778424.586 5270881.862 6955330.644 6158304.835 6707720.654 4715705.334 6564908.951 6550111.12 12788739.6 12449956.2 9877511.747 7352441.94 576.7797_26.9 - - - - - 576.7797 26.9 4 576.794_132.2 0 0 0 0 0 0 167359.1384 0 0 0 49852.90136 328169.8831 0 0 0 0 0 200695.9233 0 149605.2817 0 0 0 0 0 0 0 0 0 0 132565.1184 153025.7512 0 104976.7902 0 0 0 118632.3731 123130.4006 0 128485.4997 0 0 413180.9498 0 0 0 0 0 0 0 0 0 0 0 196476.6237 0 0 116893.8281 230218.9139 256338.5913 0 0 0 319135.6485 0 0 0 0 0 164830.1231 0 152862.0132 0 0 101517.433 100187.2439 0 0 0 0 544450.4427 130283.9193 0 0 0 0 164651.3278 0 87373.98036 167597.1931 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160719.0871 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96622.52114 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 129382.8692 0 93318.73541 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 576.794_132.2 - - - - - 576.794 132.2 4 577.0638_203 0 0 0 0 0 0 0 0 0 0 0 241943.2546 0 0 8547.928173 0 0 0 13568.2873 13724.17706 435026.9041 0 0 129058.9858 0 0 0 59086.52493 0 78475.118 41391.06795 0 0 40308.10645 52642.29386 97788.91548 37428.86968 0 188781.3007 0 28144.76793 61926.3956 41042.67794 41513.89019 0 0 0 0 0 0 0 0 0 0 0 26993.46274 18559.28142 0 38042.55699 218705.6089 0 0 0 0 0 27489.49631 582707.2876 0 41471.8454 35973.60308 63576.47589 19422.50869 0 0 0 67843.76042 19870.22731 0 0 0 196883.8893 27539.42177 76688.61888 96737.7163 0 149482.62 0 132047.8987 471396.0645 64969.02037 51706.56417 32407.95912 26676.19451 0 0 0 0 0 0 0 0 189446.8269 111897.902 50098.38392 75852.58795 376701.2756 48626.44244 107038.6598 97751.84699 0 0 71875.77648 95527.41672 34071.47396 24750.8909 0 131516.2024 54709.48838 48717.47523 103660.1687 0 0 109939.9629 32518.77759 74070.1072 0 113386.7286 626904.1643 85808.93227 66449.04759 0 0 93944.62079 82719.6905 123848.8923 107611.2854 116830.5578 68197.75812 73139.22351 63116.807 0 0 0 0 0 1805523.7 0 0 0 97030.02915 0 62111.7863 43191.1996 40296.58748 45164.29046 35655.43191 51142.90546 65170.44689 57949.60895 0 49152.3185 25294.22481 36158.85056 0 44674.58009 103877.7673 32704.00256 47894.58356 46073.36605 38653.2169 55653.65197 41505.62194 43034.81696 161957.9576 52592.37598 43847.7542 61776.38431 47506.78346 54980.14239 57452.50333 48373.65197 56828.05498 46137.7589 59194.53747 55472.19759 47958.25493 26391.87947 0 0 177824.393 0 577.0638_203 - - - - - 577.0638 203 4 577.2754_75.3 0 53210249.86 223770865.7 221068832.3 0 0 0 0 0 0 0 0 0 0 0 5165208.205 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 214439378.9 212475801.5 49847452.12 14336766.34 217890873.9 213644213.1 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 190693313.8 199693764.7 12698476.55 20679587.81 199208492.3 208288363.9 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 175263221.2 173219843.1 17958794.58 37174149.7 208122373.6 209366705.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7902984.003 0 0 8380245.278 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212324688.2 211522830.7 38578613 0 577.2754_75.3 C08797 Cucurbitacin E M+Na-2H Unique NA 577.2754 75.3 2 577.3315_194.3 2599511.166 2443488.645 2241378.769 1818841.883 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348369.3241 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2359023.39 2095734.783 1997886.55 1742878.898 2432023.854 2448255.286 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 2323317.503 2447793.274 1455516.28 1397005.02 2266687.935 2001380.14 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 2319329.368 2255236.408 1670177.886 1636210.922 2037146.288 1806691.838 195636.776 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 478330.9042 2638702.694 2474415.477 2137823.585 2738269.201 577.3315_194.3 C01479;C02046;C09144;C09224;C10859;C10860;C12233;C14884;C14908;C15081 Atropine;dl-Hyoscyamine;L-Hyoscyamine;L-Tropine tropate;Daturine;Duboisine;C-Curarine;C-Curarine I;Mesembrine;Knightinol;Littorine;Lycoramine;12-Dihydrogalanthamine;cis-1346711b-Hexahydro-9-methoxy-2H-benzoaquinolizine-3-carboxylic acid ethyl ester;3-Ethyl-1346711b-hexahydro-910-dimethoxy-2H-benzoaquinolizin-2-one;trans-1346711b-Hexahydro-9-methoxy-2H-benzoaquinolizine-3-carboxylic acid ethyl ester 2M-H;2M-H;M-H2O-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H Multiple InChIKey=VOXXWSYKYCBWHO-UHFFFAOYSA-N;InChIKey=RKUNBYITZUJHSG-FXUDXRNXSA-N;NA;NA;NA;NA;NA;NA;NA;NA 577.3315 194.3 4;4;4;4;4;4;4;4;4;4 577.3716_199.3 6078040.352 6502027.127 4423291.202 4218341.656 0 1508186.807 0 0 155071.5108 0 0 0 337613.7927 0 0 0 0 0 0 0 0 0 159737.4813 0 0 340969.0607 0 0 0 0 148985.9582 0 791015.8246 164607.2861 0 0 0 0 0 2219120.102 0 0 0 0 0 0 6944798.663 7076622.921 6796753.573 3312597.922 4987800.476 5529060.954 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 8146552.987 6449085.782 3858653.926 5433492.483 4964467.279 4852985.049 0 0 0 564166.6037 302578.7317 0 301668.1509 0 0 305583.2171 0 0 0 0 574780.0468 0 0 0 0 0 0 0 301045.803 302250.303 0 2613494.051 0 303146.3741 304267.5415 0 0 303692.252 0 0 0 0 0 0 0 0 0 0 7243356.976 6984025.36 7407186.624 5762465.802 4234293.401 3929908.348 0 0 0 0 86931.61044 0 0 0 0 125609.9903 144099.5535 0 0 0 0 0 0 0 0 0 0 0 0 80131.51628 82941.82038 0 79922.44581 0 0 0 0 0 0 0 0 0 0 0 0 6111176.191 6074632.999 7636384.65 6237160.142 577.3716_199.3 C08886;C17074 Asparagoside A;(25S)-5beta-Spirostan-3beta-ol 3-O-beta-D-glucoside;Timosaponin A-I M-H;M-H Multiple NA;NA 577.3716 199.3 3;3 577.3718_145 105407.676 577158.7573 349163.7659 220835.3271 0 531325.0562 0 0 30608.93271 0 0 0 0 0 0 0 0 0 0 0 0 0 93990.15366 0 0 68049.49655 73880.85074 0 0 0 30571.4432 0 321261.2736 134464.8221 0 0 0 0 0 499927.5928 0 0 0 0 0 0 186313.0437 219174.4493 367024.5083 216742.7058 179512.8185 129819.4496 0 0 0 0 0 0 0 0 0 0 178386.2128 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244921.0943 0 0 0 0 0 0 0 0 131265.819 409347.9609 330865.0577 285776.801 82190.27014 135131.3207 0 0 0 449418.8859 217054.8366 0 271376.0831 0 0 266722.9217 0 0 0 0 66405.64498 0 0 0 111887.1632 0 0 0 15383.13692 44287.04619 12338.62342 44831.78442 0 554635.0125 229095.572 474946.5315 0 0 0 0 0 0 0 0 0 0 0 0 248427.7997 104508.8674 160444.5349 114876.0801 155821.4195 152998.6948 0 0 0 0 109966.7872 0 0 0 0 597382.7133 400808.3555 0 0 0 0 0 0 0 0 0 0 0 0 58027.38628 221469.1621 0 85452.77678 0 0 0 17816.62021 0 0 0 0 0 0 0 0 135330.148 134711.9349 175911.367 154108.4705 577.3718_145 C08886;C17074 Asparagoside A;(25S)-5beta-Spirostan-3beta-ol 3-O-beta-D-glucoside;Timosaponin A-I M-H;M-H Multiple NA;NA 577.3718 145 3;3 577.4805_294.5 1930320.587 1676262.58 483767.5359 819824.714 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 0 0 0 0 0 0 0 2448697.368 1460371.073 684598.2912 415517.9284 682189.9424 784887.962 0 0 0 0 0 0 0 0 0 0 254921.5593 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1693938.599 2169442.853 565749.4045 480833.7686 924834.8337 1354323.884 0 0 0 307968.8733 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 0 0 0 958347.8043 937165.9518 1672739.127 498515.9608 1151926.987 1187344.998 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1644496.655 1098707.579 877548.0155 2119398.38 577.4805_294.5 - - - - - 577.4805 294.5 4 577.8235_33.3 0 3122893.42 2389108.836 1476476.608 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 4444407.263 2183159.061 1260583.941 1894836.981 2991133.397 2839351.652 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 791582.977 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8602606.382 3406389.565 2274998.301 2500067.691 2202116.214 1827919.07 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 8837603.629 3205482.022 2362833.73 2002207.576 2010050.061 1989474.654 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2003374.901 0 0 0 8322226.747 3222141.363 2629660.728 994509.7958 577.8235_33.3 - - - - - 577.8235 33.3 4 578.0908_207.2 1522572.208 1411230.585 1169096.799 1312622.98 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 1501051.635 1443276.005 1408397.427 1286313.959 1504725.748 1596011.123 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 1039096.503 1082895.439 1175894.743 947033.562 1233878.733 1336903.878 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 1473619.543 1412708.179 1013511.973 1058245.889 1269971.787 1249023.865 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 1534930.882 1565470.807 1475177.376 1650619.785 578.0908_207.2 - - - - - 578.0908 207.2 4 578.2788_75.4 0 14134986.43 72055847.86 73019753.48 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 68071472.47 67629022.16 13432752.28 7370325.112 76100260.06 75236516.49 0 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123629.0149 128647.8433 99179.65074 145338.4319 222715.3119 127209.6033 188441.3106 85352.675 152230.1174 131803.1072 147384.993 351501.4066 125399.6513 117283.4603 278441.391 110596.9312 137873.4519 105080.9379 104105.5511 127846.5177 246985.2535 565765.5608 124130.8263 141711.0221 142944.463 222635.2508 142271.0922 165420.1788 0 0 0 0 0 0 0 0 0 34681.0773 45295.83634 121778.9528 172553.2576 197863.3614 337022.9272 135507.0753 233959.1524 135524.2804 0 250925.1878 219805.0183 173290.83 166607.7957 143085.1455 187283.7604 425327.7734 0 176555.2985 0 160137.9542 367627.6937 156675.6277 138231.0813 282735.0549 325529.9633 156586.9844 150048.3227 156963.9991 176959.2429 199647.4488 176182.0241 189925.1074 138705.7159 517825.412 0 278426.3155 0 0 0 0 0 0 0 0 0 0 0 0 63522.76181 128016.5434 168821.9431 54651.50819 121795.8392 0 124893.0416 185061.8733 103166.8203 175953.486 186918.6167 228204.4203 0 177889.5662 88458.17741 58057.29111 83007.17143 327950.466 254717.3665 50230.56525 107561.6829 206933.3992 140003.409 539297.9255 232768.6954 149819.6907 132048.6923 166281.4131 145743.7093 257960.0927 270312.9594 170136.4789 156493.1842 229035.9223 304863.0273 0 0 0 0 579.2053_227.7 C10890 ()-Syringaresinol O-beta-D-glucoside;Acanthoside B M-H Unique NA 579.2053 227.7 3 579.2221_175.5 728018.7714 767213.5234 392458.6153 315041.9721 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 59603.80072 0 0 0 0 0 0 0 0 0 0 0 0 385528.1342 0 507553.5661 571518.204 371654.6254 621835.8735 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 485200.9248 413803.7625 616144.1271 503844.3611 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245504.9735 0 0 0 245003.0091 0 0 0 0 0 0 0 0 0 0 0 0 0 564942.63 674443.2566 575715.2462 692446.8512 582801.8495 613839.829 0 0 0 0 0 0 0 0 0 0 235960.3733 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319329.4184 279291.9058 568300.9722 840392.2047 579.2221_175.5 C04536;C06834;C09016;C20666;C20667 Magnesium protoporphyrin monomethyl ester;Magnesium-protoporphyrin IX 13-monomethyl ester;Mg-Protoporphyrin IX 13-monomethyl ester;Magnesium protoporphyrin IX 13-methyl ester;Atorvastatin;5-O-Methylvisamminol;5-Oxo-delta-bilirubin;15-Oxo-beta-bilirubin M-H2O-H;M+Na-2H;2M-H;M-H2O-H;M-H2O-H Multiple NA;InChIKey=XUKUURHRXDUEBC-KAYWLYCHSA-N;NA;NA;NA 579.2221 175.5 4;4;4;4;4 579.2804_75.9 0 2838704.284 15423504.31 10696273.93 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 14439033.96 14654754.31 2954146.741 1719867.896 15454589.29 15078229.35 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 13623265.11 13867540.9 1718867.797 941726.8323 13336495.91 13726118.19 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 11728737.57 11414850.13 1049873.234 1837667.501 13567110.62 13514536.12 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 13798357.99 13535894.62 1825806.426 0 579.2804_75.9 - - - - - 579.2804 75.9 4 579.3025_204.3 0 0 720949.2235 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1458032.939 1246029.55 986029.507 683686.7703 850012.6217 700701.0394 0 0 0 0 405265.2675 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2051279.035 1491031.692 691333.5445 409991.6159 861730.9194 748194.6869 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1930485.804 1379031.333 701273.68 613661.4409 930782.1431 804733.1806 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1703269.383 1198380.649 830840.5078 0 579.3025_204.3 C08308 Hordatine B M-H Unique InChIKey=LRLXAXGCQUOKIO-WDZFZDKYSA-N 579.3025 204.3 3 579.3468_209 172852114.2 160275318.4 133346129.4 130512046.8 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 162298614.2 147524290.3 144995445.1 110639033.5 147116745.1 136152967.9 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 172166157.1 172662145.6 117371867.5 121960396.9 152200977.5 150424965 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10170785.88 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169661350.3 168017312.1 135138766.2 127139311.3 143677874.6 140626795.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12483608.95 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185184921 180667348.2 151948562.7 155937159.8 579.3468_209 C07774 Azatadine 2M-H Unique InChIKey=SEBMTIQKRHYNIT-UHFFFAOYSA-N 579.3468 209 4 579.6005_207 607842.0489 418280.4138 284512.5263 387751.4372 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 415283.2804 526049.3274 395704.4422 342113.8123 594949.4598 551281.8907 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382637.8901 239325.3916 403254.7718 440739.8217 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 403064.5913 476368.6628 214712.9915 284912.3157 435918.9654 257533.0653 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 523101.053 468486.5822 255470.9695 531099.236 579.6005_207 - - - - - 579.6005 207 4 579.6447_23.8 0 0 0 0 1271432.637 524573.5173 914866.8391 2656726.98 325753.9541 1155940.771 363981.5451 2095701.974 0 1641620.438 3100470.487 393601.5448 0 724383.0326 3082627.889 405781.8566 3706294.167 640994.5032 43716.6275 315938.4521 3019752.837 2614616.235 173081.735 412676.0587 765766.795 628492.4366 384442.101 774620.7149 993460.9614 551228.1618 234559.4246 558142.8231 167194.8071 351621.3288 374914.9372 589495.0344 504566.7463 1166748.681 962739.0296 172371.3919 605045.657 4673828.996 0 0 0 0 0 0 520187.7065 599701.0987 1117836.664 6532703.823 884224.6733 759353.5849 710704.8332 1560506.543 1104409.978 516814.3817 972748.6856 726401.4684 858557.2302 736943.3218 1186485.104 814830.1167 573930.0362 1068053.792 701754.5629 747912.1783 913098.9098 545156.5724 1641153.771 639504.9074 902938.2279 876882.2121 1583185.818 900761.9353 877779.7726 1470084.929 883326.5433 596632.3695 1001534.39 1324071.776 809823.078 2124761.294 700516.2538 827840.3328 552561.3761 688063.1344 2810195.264 903477.3906 0 0 0 0 0 0 3707502.205 659447.3993 1158844.161 763690.8058 0 1292830.385 360307.8087 2518160.282 1081444.92 3292255.771 0 0 886287.2144 1496023.321 4613301.57 2055728.738 1196311.846 1461142.579 1502173.486 1036902.901 306115.4749 601943.5564 695803.2349 1346767.543 0 3882442.033 1194634.266 315588.11 176891.0484 5126277.038 418284.6969 407654.0624 404330.0541 465514.6122 0 429783.5426 351477.6306 672430.761 752111.1963 1449156.651 0 3313257.058 0 0 0 0 0 0 154851.4398 861928.0764 1839385.908 357425.7232 0 743787.6445 4146819.55 1578554.295 438934.9323 2873414.654 1005141.344 1925347.659 687599.7624 820863.4919 1635666.194 900649.3367 0 1668623.914 1452014.789 322205.9104 1277869.247 233758.397 0 980461.6948 0 0 832669.2426 1038309.479 1163666.04 966142.822 1018644.51 2682704.507 2715823.564 2416836.496 969894.1715 410231.7496 83445.77125 378730.0037 810359.1491 0 0 0 0 579.6447_23.8 - - - - - 579.6447 23.8 4 579.7554_25.8 489788.3158 0 0 0 534347.5176 567811.283 751244.741 1169963.659 609018.5633 671668.3425 505314.3689 675452.3687 1016644.229 657671.0344 1226591.886 924578.0943 805438.7113 689477.971 1414085.477 545451.4042 1467055.388 623090.31 860099.442 622573.6072 608624.9122 515528.7901 577058.0022 2772313.714 572269.0547 674694.5 602012.5984 698384.7791 739715.4908 528434.0153 818159.549 568244.812 575395.0967 529174.4136 622400.2336 593261.8834 648266.513 545612.8145 717465.3711 677148.1259 544569.9143 573251.1886 0 0 758857.1338 0 0 0 545340.6339 592153.9151 630741.3789 481399.6517 220835.7212 784291.8081 1864159.832 371701.1818 689687.3272 716804.4069 589110.5832 1455387.154 1289052.112 936593.4788 802129.3443 740560.4518 562922.4916 537005.9292 583090.0788 713908.5553 921239.6764 810176.6691 915900.0623 736734.9229 1304975.161 957198.6828 830955.5415 1348861.578 627454.0842 998374.6327 519089.8288 402738.8945 624984.1337 0 821873.0978 1554922.577 554384.4846 1004299.344 847070.8661 306445.2817 311601.5791 604520.8968 0 0 0 0 0 0 981872.5466 844792.7773 1003532.608 777815.1025 247445.7616 1341893.38 844535.7903 1538933.483 1119963.664 606200.7189 581832.4576 193147.7473 888208.81 179106.3021 540029.0485 596955.9529 758271.1864 582505.665 667216.0514 647583.604 838949.7064 789097.9345 1106629.855 817669.5917 3148419.758 213794.0019 852501.155 504671.8302 414902.2445 1411811.034 1057344.93 434026.2514 254852.2719 824325.4298 710152.5392 951048.8725 692866.788 594751.2757 611190.4456 1021843.233 623391.7907 591551.8502 0 0 0 0 537304.3274 0 1042779.576 631215.0634 657513.3573 1825845.578 703534.3441 981428.0451 1302491.74 649007.3478 1894693.294 513801.8381 372223.2795 840195.8798 1270138.61 592341.5199 473508.6693 621127.9742 882331.391 564597.768 421901.3572 691487.491 626412.5263 886068.9156 321827.7567 647742.7189 698595.5982 431999.6015 979463.5844 616294.9075 498037.422 554302.2557 825372.8901 444162.7018 668928.483 654256.6735 594400.5049 753594.6287 914911.1451 685401.5375 632889.4932 0 0 0 381500.7478 579.7554_25.8 - - - - - 579.7554 25.8 4 579.8697_26.8 850636.8981 0 0 0 527206.5973 954762.7923 619999.1661 1281794.304 484325.8191 407586.6178 577483.6007 416663.888 1147238.988 347231.6079 425785.1437 1434364.74 1414103.428 420527.9458 1880832.026 539142.9238 374733.4628 372180.972 519307.8714 530477.5176 517988.5736 509308.7722 635925.1088 481404.6501 319419.7221 430166.8973 370658.8078 415605.5707 481245.2361 366637.4686 954706.0111 454375.7058 398601.3172 477382.5112 553136.7043 504089.1618 449592.4848 321963.6823 294921.4091 430514.2493 834098.091 609824.1249 330794.1007 308293.2617 582396.2456 0 0 0 1536437.56 1429241.687 677060.5639 458897.8466 368998.6524 513614.9915 900685.4756 451148.4141 918290.1293 1022581.998 779561.9431 533123.2359 476356.8526 561373.5952 420044.9064 472833.6436 377462.8977 398439.0102 313375.4814 258816.5961 864384.6243 1247625.144 289769.5741 241844.1673 300164.6681 432908.2809 397423.5448 512712.6269 273891.1301 757137.8975 353788.2349 283667.8317 298175.2348 1441483.415 633286.9293 293202.8721 598846.1372 388175.3246 327216.0785 1152765.792 334454.1168 321473.1664 0 0 0 0 463753.0651 0 778809.8202 681269.6454 409576.012 749583.4916 292546.902 418107.606 364750.8182 1098942.509 1256110.594 393751.0996 1554551.753 626371.685 356879.6807 734384.3087 366765.6287 325388.0567 391270.0466 303790.098 341037.0832 821207.0162 680676.392 752289.3056 478527.1634 535318.3898 2309093.159 456362.3181 434539.9199 316327.5187 613160.9459 1818518.463 947844.4188 351554.5486 336099.0932 418153.9087 245647.7331 366319.3221 1251657.174 345453.5248 362207.0636 363169.1308 447129.4311 532375.9175 0 0 0 0 1154989.898 579505.5494 822649.4941 1265621.429 616089.8215 1160773.767 706925.9103 866996.9296 470349.6435 256236.6002 358501.8139 428484.7553 307192.5066 608504.8153 270354.735 670854.4649 338424.9828 361669.9339 421272.2978 332663.1754 314221.8118 1827609.944 1978404.295 199593.396 985012.4157 494279.3348 759543.9246 741947.5595 199887.6886 118170.0908 259684.4438 794246.7222 69175.99614 354392.9567 440470.4137 194570.4419 419597.7023 795073.4055 325483.1858 586988.573 903546.2362 0 0 0 640722.1518 579.8697_26.8 - - - - - 579.8697 26.8 4 580.0103_206.9 0 0 0 0 0 0 25434.2508 540961.9484 11936.10803 0 11315.51579 0 0 0 0 0 0 0 0 437930.8172 0 14630.13765 7260.212389 9958.689762 0 0 13395.49399 0 0 4993.95187 0 0 0 0 100142.3582 5738.5579 0 29938.77717 0 6810.204528 9193.93803 11371.24351 0 0 0 0 0 0 0 0 0 0 0 0 17911.36883 28377.49038 402175.5934 0 169271.3799 0 0 0 0 0 118794.5696 0 0 0 0 40387.5629 0 22008.03239 0 0 0 301526.5379 15221.33793 347808.0971 0 85582.89885 0 0 0 34011.06295 0 24946.29258 28035.95504 103657.2775 15656.17931 56881.60709 60029.95259 22240.41726 0 0 0 0 0 0 0 0 33720.96168 27146.71663 45731.31561 35810.33835 41935.78229 41134.3517 38278.32549 46065.2974 37059.52244 37030.8176 32764.27357 32369.84401 49376.82952 26591.05809 68269.01023 30825.12585 30669.23975 55481.53054 49261.17209 90335.27509 0 0 70557.64454 37399.99948 34804.62155 257731.8092 27678.48939 30070.83825 30268.52446 33506.40877 28621.03461 48349.74123 34737.15471 66701.55868 31953.41439 39026.11785 34904.25037 33113.13159 34929.9171 30934.49755 0 0 0 0 1949355.651 0 0 0 0 0 0 83144.22686 0 0 0 0 0 0 88833.25141 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 65412.30113 580.0103_206.9 - - - - - 580.0103 206.9 4 580.2839_191.9 2165563.981 3571934.039 2210784.805 2643437.494 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 91431.96551 0 0 0 0 3614076.234 3517337.747 3744748.42 2843905.533 3172929.955 2739913.054 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3419288.016 3943018.953 2795567.913 3036526.757 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0 4720745.156 7937549.617 10366906.19 1910324.231 580.3228_187.2 - - - - - 580.3228 187.2 4 580.3347_223.9 0 0 0 0 0 0 200771.9528 116972.4497 127663.1242 97581.988 98340.09455 73521.10967 142564.9777 94322.73014 122451.5705 96891.63079 98065.23805 136287.8726 153948.1534 202809.5785 104701.2431 112953.3702 162778.7226 171087.4503 174290.9651 131336.8108 200625.7342 0 105943.0285 254291.3595 166403.3123 125428.2536 128898.0489 103035.3812 121979.0403 219871.907 160058.0291 128898.4777 145615.4133 134140.9046 141318.9044 168521.5512 176705.5001 152086.7617 79490.34117 63823.94923 0 0 0 0 0 0 163772.907 0 131837.6331 223552.3893 138777.2082 131921.0512 111620.8876 186769.3733 262903.3128 96382.14728 94998.27867 197815.4212 131080.6451 123850.6631 176950.0068 197816.6663 171567.0505 168637.4573 214952.5455 198830.7562 41188.94746 37077.49435 193512.231 169223.5627 178801.0789 141153.6897 174335.099 153649.905 169019.3752 139345.8829 136674.948 192012.5732 135895.238 164201.3584 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310906.1253 188324.2562 179795.6622 168964.2943 111784.9965 169150.9187 126023.8694 144850.0568 131913.2648 145673.0634 148585.7633 158336.7116 166683.3289 133613.6208 174067.5074 211338.4105 165191.0484 64957.63494 276921.1709 135611.4319 158855.4703 279902.8718 163701.628 92809.72401 104840.5652 93369.23982 141947.3674 153083.3408 130632.635 181871.4123 124415.038 140066.1073 164457.4213 165296.1587 155102.2455 159107.1631 187594.5618 165090.7645 126309.1688 153904.5599 98030.91816 0 0 0 0 0 0 0 147757.5469 70540.85615 121328.1684 169313.0625 152661.5802 0 179713.6888 164722.9085 0 173021.3904 0 172755.678 162303.9736 310834.7832 0 0 0 87148.93529 194818.7995 0 0 0 0 0 0 0 0 0 75364.96404 205422.1505 0 0 0 0 0 0 0 0 0 0 0 0 580.8095_157.8 - - - - - 580.8095 157.8 4 580.8187_20.8 0 0 0 36647.42648 84770.79017 101121.073 155829.1266 171728.6254 196356.8805 98565.18129 119980.7645 114547.6137 121521.389 178226.2016 174781.7839 123240.5881 146866.618 133488.9011 76697.47646 165586.5264 139198.6086 72882.8675 151778.7589 207678.6479 55885.16794 78844.05092 103472.9748 80276.32673 149231.2275 146780.006 227594.4046 120106.5025 94533.87499 112489.9921 134570.047 52798.23402 143041.6424 90292.55953 130798.2424 85083.79744 386535.5528 390483.9256 197696.1905 43267.56379 65713.12821 292118.7141 0 0 653458.8603 414355.3985 48461.22271 0 98616.30261 102885.3362 106181.3386 112760.3466 116038.5867 222857.1382 138346.8218 61364.2837 133164.9757 86394.92666 190584.2144 0 217395.4265 114683.0147 209571.7531 145232.5555 45040.23387 93380.7362 102057.8698 123818.5041 198634.0332 193111.2363 125783.1953 217768.003 209503.7362 90971.98575 84331.02609 174133.2287 60081.49411 46016.29768 82994.9494 130823.8089 77171.92515 115550.3382 469657.4496 492397.6135 191462.3686 334393.9813 99355.39042 127492.2817 143116.6675 175191.6059 27120.17025 411543.3123 52742.38673 112440.5499 39776.7848 0 89350.13784 99305.47081 165933.3378 52738.54372 298190.192 452610.2428 479619.1426 190381.8979 45478.35496 29811.98078 35506.28981 38516.50418 207119.4475 19275.75695 98173.68072 175828.6875 41494.51698 81163.36501 522924.5568 89595.75365 166969.786 134508.4046 361940.1236 24637.31653 83369.1718 35779.68736 233283.5299 138323.3422 263970.3529 87609.20159 84603.8806 202502.6279 232959.6201 241108.5088 51602.64951 346593.8708 32938.05762 251984.4275 4551.751926 346745.4075 92277.007 2891.161724 401993.0225 0 0 0 0 0 121640.6189 175711.8858 99079.7142 89462.50602 116175.6737 162109.281 85833.091 254904.9571 95523.32104 69477.90408 103625.8959 85343.90154 58862.92054 52318.33564 64518.40715 49978.49822 84998.47387 99765.43517 109734.3463 112528.859 136113.2108 137110.4157 163973.9058 119261.9886 115761.7881 425367.091 138370.0429 633632.7315 336805.257 221005.9812 271275.2618 261733.6427 288534.6648 138425.9503 112762.4719 110483.391 101642.3254 46758.40499 111359.3681 0 0 0 187077.768 580.8187_20.8 - - - - - 580.8187 20.8 4 580.8193_134.4 0 0 0 61932.8583 249205.4938 331061.6413 219462.1928 142411.6058 104534.2122 252010.2661 397868.8633 308980.2268 515954.9012 480037.1793 953008.8307 458631.023 788149.3876 439293.9713 356975.1059 481325.0721 794783.0473 212776.9794 664860.2251 612905.8348 275374.1965 444771.6271 338547.9923 256372.0855 347576.2089 538536.0383 286228.2984 409399.4885 330723.2215 478442.8111 445533.2297 232935.7269 277249.1052 445772.97 339783.0662 542333.614 230368.7973 472114.9943 504314.2105 404919.064 353225.6048 463599.4677 120951.9981 0 79843.17024 77661.01339 72058.4614 45238.09827 726724.6596 663409.1735 447904.1385 807956.0019 524252.9542 290119.5863 562145.7392 741576.3435 562322.2615 190786.2844 122972.9627 0 385462.8445 268349.5622 581688.6204 500641.9298 378930.3566 592577.8423 308967.4108 537114.9874 443545.3723 617755.5025 291382.2436 105414.2158 305365.5421 584760.6318 589860.6177 244282.7153 535169.7577 535253.6639 600246.4025 234665.4414 540045.897 464630.7917 262115.246 311335.3651 301338.6263 225962.4255 516067.021 390198.1725 427923.7258 448397.9946 94548.80119 85475.32062 84768.94092 96604.97482 125047.6321 144789.9917 722881.334 810676.0092 159045.3623 433037.9945 232617.996 298439.4066 393922.2114 361353.5295 682720.7667 364321.4155 632173.3111 569390.0091 312097.8849 464469.569 563503.072 302366.8831 595476.1092 488488.5575 352468.4072 470309.4534 849623.1867 310482.0517 504018.4509 436101.7683 604084.6185 338977.1087 285705.9421 319743.9522 269221.0923 478827.4218 299224.3316 177697.8454 226708.2454 78185.97305 300658.3702 227419.0267 573512.1127 351949.4014 303438.0454 227296.048 514429.222 312745.5728 0 0 0 108615.5214 0 0 559757.1947 884173.1733 565901.0895 435460.0989 503469.6183 780118.2212 467665.8578 298470.6205 584009.0163 410687.8484 794629.3965 206192.1959 390798.6297 320697.811 418547.2003 290119.5904 272859.1836 389264.8435 257485.0713 551740.7558 913070.521 232458.2315 148155.8282 243148.6918 193422.3116 191694.7709 229987.34 404424.3675 263604.7989 183005.3994 417071.7489 341123.2924 270065.5761 316951.056 254731.6731 211908.9973 198600.3503 341073.2912 341073.2912 0 0 0 350657.4754 580.8193_134.4 - - - - - 580.8193 134.4 4 580.8254_41.3 0 0 0 0 0 918742.1737 715636.4931 0 556377.8838 0 2835651.676 0 0 1541548.608 0 0 252422.926 0 0 0 886944.602 458982.3235 810941.8858 0 911534.6002 1255625.167 447915.8362 0 2202329.883 1976248.236 382748.2111 911093.2582 0 0 0 422876.0507 429317.4828 328661.0921 545908.6355 2120608.13 673258.3664 0 1742301.984 0 0 1071552.933 0 0 1096828.337 0 672336.9277 0 1786892.724 1580467.878 0 0 2814978.842 531172.3651 0 0 410297.0022 529279.7618 678737.4133 0 2539208.909 458085.9964 0 807309.8512 0 0 397328.2078 1072226.39 1105778.731 0 502147.6587 468796.844 321794.5214 0 634957.1137 740990.2784 0 0 1213092.186 590471.5425 3060805.391 0 730391.8654 568054.2346 457077.3999 694168.8573 0 1136213.014 996814.1166 599813.0083 484440.0353 0 838255.6149 578457.8033 2879382.166 0 801333.8812 2419772.036 785567.4056 0 618570.1369 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4763720.031 6868356.536 5845382.13 6057678.192 5844664.403 5849452.52 6831286.091 11830904.06 12269127.75 7406429.062 6501279.937 2036024.723 3506378.921 7757345.242 5586280.79 2810522.605 1194924.89 5261215.05 5619398.483 4574251.552 7261634.737 4154393.98 7240017.839 5494416.935 5916018.76 5882361.546 6774420.725 8307982.199 8173336.889 3850850.259 3530311.103 1168046.174 971773.5447 2729864.343 2683467.795 10744017.92 10338097.73 4915929.936 9048396.959 8011986.562 8877490.102 6733550.058 6060500.609 6001576.166 5477705.864 5335941.609 5761055.45 5501598.017 4177411.017 5605978.255 5844244.446 6021204.439 6137336.505 5928982.171 10812001.95 10870358.97 4333146.336 3110677.667 7120826.685 9621552.623 5525688.598 4039694.568 3430913.497 5574534.695 8382696.155 2927518.889 5029270.699 6568415.258 5705021.059 6595908.832 8198575.729 5680074.854 8555351.407 8299725.399 3138621.961 3143312.724 1326310.174 5777812.244 580.8629_26.9 - - - - - 580.8629 26.9 4 581.1362_254.7 2428606.248 1186247.025 5575401.496 2978446.575 7922876.143 5831134.857 13879702.6 646518.4905 712277.4056 708090.3429 1198849.208 19388688.44 677106.7141 849821.2629 11744260.98 825103.2846 14667804.8 985457.6541 1229631.564 4034969.882 730728.9398 1215965.093 869534.3907 9658063.298 2926996.565 3113596.843 793923.4079 1031690.168 501598.9389 1479864.297 2100162.38 1025936.031 761866.2344 885435.7602 1078867.951 1161251.867 5125498.825 906461.2628 1727387.91 1630378.236 1519959.964 1304366.043 1035418.084 1035488.702 301549.068 551562.2785 3819003.302 4028050.16 3090703.811 0 0 1164224.639 1744010.581 1679564.513 2152353.076 4926203.666 3810472.977 3326925.704 2454139.6 12219857.22 0 4103659.683 1729443.102 3584244.852 2058759.662 2269079.098 22546419.23 3115379.037 2007021.643 1685986.324 2296792.493 2136499.253 3240538.154 3704615.398 2861087.081 4827011.432 3654627.077 2562198.903 3543200.058 2533305.002 6001065.84 2419820.682 3462066.202 2137232.689 5860593.419 1969298.549 3759329.636 2672435.505 2585856.101 1393473.586 1513326.621 2563165.608 0 2501581.781 5495085.768 6494328.306 4178478.629 3528144.163 4593731.753 5448249.669 6227683.683 10917407.7 1357159.726 2641866.432 1743550.807 17513836.2 1264476.281 2905524.669 393783.0113 2751007.227 912969.6453 1471113.2 10241679.48 569907.7909 0 1056309.086 2208009.875 2487695.969 991984.875 2238937.906 10000426.51 13858843.07 400951.7061 694325.9637 2085583.51 0 1003063.437 1675699.373 2603500.404 751203.4126 1194189.946 1691661.34 3876121.461 2356616.877 3899970.564 1446494.274 1512284.987 2921517.164 1558873.947 2062736.657 0 1136392.457 17972043.59 21572210.62 7105185.974 857501.8368 2477625.45 2203006.629 2009100.923 3845730.107 1102687.348 6346623.666 9114449.713 824909.8588 1432169.884 617508.6574 907926.1089 1014082.61 7042383.862 5156373.199 604846.8199 773530.2938 985435.8431 772380.5289 460694.95 4982120.709 1074775.92 4982063.738 5663874.83 587965.732 478829.409 728750.519 1208139.279 21894735.38 12115984.78 2434876.454 4822022.371 558329.0562 704364.8291 10586048.36 748343.6387 8175977.095 520754.6033 864755.7165 658344.6639 271827.969 482720.2924 6410550.886 6770716.257 3019122.671 2600247.412 581.1362_254.7 C08531 Lycoricidine 2M-H Unique NA 581.1362 254.7 4 581.2378_90.2 2821370.738 1684528.453 4262478.123 5539480.279 0 0 0 0 468604.5563 0 406406.0139 436140.437 395087.9834 0 405172.05 399679.3114 525584.5574 370206.0503 0 0 0 0 667634.8595 0 0 0 0 429808.8879 0 0 0 0 0 538943.0771 0 0 0 0 0 0 0 0 0 398919.9257 0 0 5321275.562 4277311.458 5824744.669 3325811.934 3788149.265 4011542.93 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 3669140.353 4193467.148 1864504.146 3135675.07 4616197.178 4965993.846 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 519654.8574 0 0 0 1471357.826 550433.4925 0 0 0 0 0 0 0 0 0 0 0 0 4551018.48 4047002.839 2804743.108 3647651.725 3839014.807 4946914.82 0 0 0 0 455004.9347 0 0 0 0 227767.6556 1958922.623 0 0 0 0 0 0 544900.861 0 0 0 0 416445.5455 308279.2092 309589.899 0 552666.4605 0 0 251003.9059 0 0 0 0 0 0 0 0 0 3151792.196 3508762.832 2234263.641 6712552.266 581.2378_90.2 C00500 Biliverdin;Biliverdin IX alpha M-H Unique InChIKey=RCNSAJSGRJSBKK-YKSNQIBWSA-N 581.2378 90.2 2 581.2869_191.9 614941.0827 1024277.129 766948.7543 691428.5917 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 931035.68 837962.7582 752248.513 766511.3887 793250.6783 968977.6935 0 0 0 0 0 0 0 0 0 84459.44489 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 824777.8342 813085.3439 617268.4324 667338.2665 659829.4389 814954.7319 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 627634.0546 708965.9164 842577.5948 841839.1738 793283.3562 659315.5161 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 697715.9986 309334.9602 0 739658.9917 581.2869_191.9 C02856 N3-Acetylapramycin M_[-0] Unique NA 581.2869 191.9 2 581.3258_183.3 2688449.844 2895608.172 2564662.511 2099509.17 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 239197.4038 0 0 0 0 0 201333.2439 0 0 0 0 0 0 0 0 0 0 2099130.822 2232400.334 2501087.521 1330191.271 2597758.075 2499667.097 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 2524301.255 2366639.592 1780708.756 2227394.789 2191826.368 1880912.812 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 0 0 0 2302602.008 2493451.899 1575970.223 2257872.75 1616452.991 2536263.627 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 2322913.458 2302352.57 2042780.599 0 581.3258_183.3 C06940 Deferoxamine M+Na-2H Unique InChIKey=UBQYURCVBFRUQT-UHFFFAOYSA-N 581.3258 183.3 4 581.3378_223.9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 596634.4448 0 0 0 0 0 0 0 0 0 0 105922.4331 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 80232.15549 72181.06693 717883.4298 0 80244.15336 68979.98458 0 257583.5417 68891.56553 230202.3289 84480.70356 86406.36077 64263.25898 340583.2017 0 73667.7588 441700.68 0 69904.08095 98010.38209 83750.6596 67899.39433 95164.54086 67932.77969 75492.99911 62309.43287 377741.6306 78142.44053 92813.22028 71249.92833 88029.72397 93331.21503 67257.76941 173780.0248 67451.30018 60698.32836 0 0 0 0 0 0 0 0 0 0 154317.4295 0 0 0 0 653102.3629 0 0 338063.6981 0 0 0 0 27882.03656 0 0 96233.83874 68423.14498 0 0 0 0 0 0 0 0 48955.48314 0 0 0 143529.8161 0 51741.19291 31214.16837 39696.99974 40302.89529 37805.30162 48029.01803 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112961.5959 354760.9579 0 0 25290.9574 0 25681.56446 0 29853.34017 641521.2953 0 0 0 0 0 0 0 72477.08508 0 232122.5241 0 27330.16733 254981.5005 81265.48741 198658.2967 180712.4286 0 21522.09941 0 0 0 0 0 0 0 581.3378_223.9 - - - - - 581.3378 223.9 4 581.3513_206.8 5406980.492 4256645.11 4113648.315 3261239.04 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 860289.8925 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5309142.734 4986279.21 4653177.906 2809789.87 4915682.915 4807293.212 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 5030466.551 4220856.793 2532302.978 2636818.952 3468601.437 5041921.677 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 4801503.263 3791811.313 3291601.237 3796389.485 4444736.952 4481545.247 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 70152.79063 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4758019.972 3920252.345 4408252.343 4787710.912 581.3513_206.8 C20760 20-Oxo-5-O-beta-mycaminosyltylactone;23-Deoxy-5-O-beta-mycaminosyltylonolide M_[-0] Unique NA 581.3513 206.8 2 581.3622_229.4 158504268.3 148633798.1 113519822 110361363.9 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 50594389.8 90037152.93 113676194.7 108887573 119251711.7 129461954.9 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 44875994.43 25269515.39 0 45439285.14 53216234.06 107262737.3 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 54828460.25 46474362.04 71002460.01 72922681.44 73432646.54 0 0 0 0 0 0 0 0 0 2525472.861 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9299968.638 7831557.885 96203124.69 48551704.71 581.3622_229.4 C04883;C06932;C07914;C09225;C09881;C12905 (-)-5-(tert-Butylamino)-2-hydroxypropoxy-34-dihydro-1(2H)-naphthalenone;(-)-Bunolol;Cyclopentolate;Levobunolol;(-)-Bunolol;Mesembrinol;Lyconnotine;Variotin;Pecilocin 2M-H;2M-H;2M-H;2M-H;2M-H;2M-H Multiple NA;InChIKey=SKYSRIRYMSLOIN-UHFFFAOYSA-N;InChIKey=IXHBTMCLRNMKHZ-LBPRGKRZSA-N;NA;NA;NA 581.3622 229.4 4;4;4;4;4;4 581.4532_235.7 14952041.98 10352670.64 13359296.64 10106257.33 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 6805829.064 5938317.811 4688949.657 5563840.853 8963161.412 9697802.99 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 8001622.555 7361780.893 2470586.722 4647184.338 7418919.507 8447318.375 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 9360124.715 9104206.784 5052633.475 3805124.021 5910317.858 5425093.053 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 563864.4262 0 0 0 0 0 0 0 0 0 14732733.32 10385451.22 5039701.653 6785178.11 581.4532_235.7 - - - - - 581.4532 235.7 4 581.5823_35.7 0 0 0 0 0 0 0 323057.8007 931100.7202 0 728171.2607 0 410885.0473 0 508079.4748 490142.3684 271912.7466 321707.5549 687440.042 0 794386.3592 801329.9429 257472.1325 587285.3417 0 0 586941.1345 470899.2828 0 0 0 221916.0005 544522.0799 375007.8683 511698.2706 0 0 0 0 421588.8974 302053.5199 1909213.685 1168529.389 480191.9635 0 0 0 0 0 0 0 0 0 833697.7784 0 0 0 0 0 0 0 0 0 0 0 136300.4215 119850.2499 0 383628.0749 581051.0163 333907.4177 713726.227 0 0 767978.7707 683617.0114 0 0 0 441274.5441 0 0 0 0 0 0 286502.9677 547041.355 539392.5491 0 0 427502.591 897767.1305 168313.7539 0 0 0 0 0 0 0 0 0 458977.0506 170203.9218 407824.6885 393099.7452 0 0 0 435162.1359 0 919829.1457 0 0 191806.9884 0 932361.6905 954490.4358 0 0 0 0 0 613883.1295 855012.9223 0 861254.0724 1535538.156 520718.8917 0 543965.987 343797.2531 0 853059.3214 0 627404.6308 0 0 0 690793.2019 0 0 0 0 0 0 0 0 0 766665.5829 0 543251.9142 0 0 0 0 0 198003.0188 484246.9357 0 1499678.529 0 0 0 541189.7869 0 0 0 0 603978.3509 0 0 186740.3448 0 0 458463.7689 0 0 0 0 0 629158.3374 729530.6669 0 1019356.696 723806.5329 0 0 0 756523.1718 581.5823_35.7 - - - - - 581.5823 35.7 4 581.7538_25.9 0 0 0 0 0 1754728.198 1748660.008 0 0 1282670.83 0 0 0 895154.1678 0 0 2189245.047 0 1552737.778 2201237.522 0 783429.8391 1760114.754 1425202.417 1611004.414 1185587.466 1884995.664 0 1398540.356 821632.5139 1085100.434 954476.7803 0 2749699.18 525766.0161 987653.4604 903761.9242 1341788.316 1331892.954 926109.9701 2250777.407 1551766.211 0 1879623.816 0 0 0 0 0 0 0 0 1177564.291 1460409.354 1183740.072 1530969.486 2024370.863 1652872.019 2050104.532 701659.5354 1001271.575 915424.7498 2274623.427 922105.0514 1887474.176 1160884.36 841645.1365 805436.6728 1085732.844 732035.9627 2547060.601 827376.5311 1972975.892 1377957.296 1061445.834 1938903.282 367543.072 637983.665 435024.0177 851869.3774 1270895.649 765601.3208 839362.1596 1522093.765 2250211.823 2148657.414 877953.2756 1151344.876 977299.2941 1059834.984 1141665.095 2126826.448 888019.8108 814234.7359 0 0 0 0 0 0 711817.7552 2109148.545 3618675.196 813342.7934 2390307.897 558697.3438 881441.9626 1600704.772 965426.8503 1538358.938 1511639.245 967344.8638 489339.8196 2837656.969 773254.7964 1621256.728 1190642.968 1411452.552 960947.3744 1202711.159 780208.5203 693674.3273 865477.3106 1606537.393 1693962.407 0 487079.115 1352338.587 2203211.197 0 762140.6782 1778456.663 2771965.976 1087904.503 954439.9419 802017.2462 746970.6469 1789248.351 652724.757 773773.5022 1254227.247 810085.5534 0 0 0 0 0 0 920721.6399 1539774.65 1212794.981 855274.3065 1245129.293 1011929.32 1139981.981 654840.63 1656854.326 1183152.049 0 1150086.123 2078722.478 1308428.476 1023519.425 1947264.688 1005686.651 1056129.412 2344701.334 1526552.827 532222.6961 0 732708.5437 1144919.763 719283.9234 837323.995 755712.7536 1864759.23 2437214.104 773578.617 1545722.968 2340486.234 1190202.659 919209.2869 951757.5612 748802.6195 1125426.648 1064750.434 1040938.485 0 0 0 3863214.871 581.7538_25.9 - - - - - 581.7538 25.9 4 582.1369_254.7 1119587.668 515888.9489 1981462.213 725228.6427 2187507.318 1797990.706 6031138.23 326144.135 245686.1563 332982.9985 421735.7167 8499619.107 241368.2302 633133.727 5143191.72 292130.1837 6396375.158 305451.1026 445463.8406 1634403.528 228836.2651 637829.3882 302445.44 4090872.348 758814.8953 964976.1466 259998.8915 366685.7892 209055.9182 537085.1486 812032.1272 628841.5675 419398.5459 209212.6103 387139.7289 471118.3091 3252983.854 1247859.618 728967.0173 667337.5923 815824.6509 468855.2989 339008.842 334411.146 0 107248.9715 780528.1265 1404688.371 920563.492 0 0 312249.3809 697708.8904 786018.8879 957934.2805 2034457.221 1565586.852 1310993.325 1044257.803 5406467.937 0 1613567.648 782819.0715 1424480.957 659767.0353 554826.0742 9863393.78 1659663.17 0 721556.248 848880.1893 802135.2631 1486209.377 1682387.302 1191167.567 2051109.998 1385911.511 1117747.015 2359449.927 947626.0655 2450087.909 952906.4062 1606840.452 772884.1923 2486039.713 943417.4559 1597710.891 1431674.107 1123083.856 1025468.716 447245.3004 927530.3031 0 934195.276 1843915.808 1618751.436 623004.1917 0 0 1914254.492 2892603.044 4953908.218 445097.0631 1224638.484 616108.7334 7812862.072 350690.161 1943492.823 410157.6904 1098949.607 0 617981.1793 4592173.657 216535.7938 269692.0308 0 1016236.016 1115537.241 452835.4322 850014.7491 4322795.405 6604113.602 179120.9895 372162.9585 1190093.943 0 333667.897 687780.011 1124054.217 0 458792.9561 494618.961 1446827.499 1371814.058 1515795.291 609644.2467 956494.9473 1033685.96 543961.7636 702005.609 0 326215.0696 7406731.466 9180637.674 2774007.856 320361.2905 1371799.356 678078.7893 814310.9118 1543417.28 293728.2566 2667577.989 3811420.445 278058.1608 631035.371 192768.8179 378041.9013 320496.1796 4080848.027 2013063.426 92760.7027 166947.8404 298089.6724 122126.07 0 3034734.415 323797.8873 1964873.213 2163325.203 132536.5541 218023.616 369451.5925 606132.3497 9373442.377 7744393.247 1230212.253 3000080.328 130848.6649 274158.6812 6542114.209 321709.3537 3479907.647 266543.5972 267024.5835 89414.97856 0 0 3664387.961 2127678.261 796286.6453 1355593.135 582.1369_254.7 - - - - - 582.1369 254.7 4 582.2373_174.7 168129.54 129140.8286 139025.0894 98455.9196 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 0 269163.1696 218762.5209 144217.2996 149697.7697 76934.51419 58685.64453 0 446695.5888 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298949.0938 266848.5751 108361.4703 78487.21142 88254.05209 99571.01655 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 73827.88939 0 0 0 0 0 0 0 0 0 0 0 0 0 475434.2649 367823.9821 104686.1598 263898.78 201432.7802 215045.5337 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376247.6368 85276.13946 318324.6456 601261.926 582.2373_174.7 - - - - - 582.2373 174.7 4 582.241_92 1091977.343 1587436.911 1358920.523 1500176.488 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 427084.7271 338196.1619 772751.5016 1651207.089 169248.282 337980.6294 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 611183.4214 424850.4807 1112166.753 1423592.562 937146.6805 207390.831 0 0 0 1461037.408 386392.0524 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264843.8082 0 0 0 175691.1755 0 0 0 0 0 0 0 0 0 0 0 0 0 409261.5148 258012.4436 1468681.928 1133285.965 357594.8407 624518.2458 0 0 0 0 141989.4101 0 0 0 0 0 710576.9052 0 0 0 0 0 0 150074.2724 0 0 0 0 167381.3744 0 161859.8228 0 194271.9544 0 0 0 0 0 0 0 0 0 0 0 0 282227.1486 383564.8678 513769.8561 2838154.661 582.241_92 C00500 Biliverdin;Biliverdin IX alpha M_[-0] Unique InChIKey=RCNSAJSGRJSBKK-YKSNQIBWSA-N 582.241 92 2 582.2798_196.1 1201280.766 85461.60927 395468.2625 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 536951.798 82217.51774 0 189814.0985 260881.8399 192514.0868 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 426284.3421 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 245210.3417 238848.06 160998.6957 737647.5619 179577.1343 56807.96138 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282548.1173 323068.0847 66363.51354 127654.5727 131534.324 133660.2694 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 42500.46343 122984.2725 198642.3933 582.2798_196.1 C01023 Dihydrostreptomycin M-H Unique NA 582.2798 196.1 3 582.3386_191.8 1379516.243 0 1170198.456 2179198.41 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 1073073.3 0 0 0 0 0 1883479.858 0 0 0 0 0 0 0 0 0 0 342229.2635 565846.9589 1129552.772 1214387.491 807461.8324 1504836.598 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 886861.7376 1166055.467 460795.7961 174281.7149 364844.9428 714810.6267 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1128712.985 823673.7697 907811.4355 520631.4581 625446.2618 572970.3977 0 0 0 0 0 0 0 0 435659.146 2214542.482 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 2113790.513 1247957.426 1121498.996 582.3386_191.8 - - - - - 582.3386 191.8 4 582.3717_261.2 496285610.4 736956316.3 575096719.6 524751011 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 44915174.8 223358492.1 197090272 353250822.2 17273597.91 15876114.72 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 41962561.84 77300446 64165292.98 176177922.2 189709922.8 183556793.3 56560931.31 55580801.25 55587833.45 55668681.99 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 129338110.8 199923159.3 63813295.99 99717330.15 127104736.1 125462005.3 100043484.5 98440840.18 97519434.8 0 97864953.06 0 0 0 97735429.72 98367145.61 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 232883554.4 147051098 125511964.8 114447027.7 582.3717_261.2 - - - - - 582.3717 261.2 4 582.4556_236.2 8411518.597 4235910.157 2902292.985 3742487.945 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 2850616.162 4108397.668 0 1377960.914 4350566.156 4213728.709 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 0 0 0 1535610.884 3041418.656 937970.6864 2175789.708 3229565.224 2482443.681 0 205978.3168 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3234993.173 4411124.658 1527179.069 315961.1349 2015888.483 854916.0002 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5605135.093 6026636.677 0 5193394.951 582.4556_236.2 - - - - - 582.4556 236.2 4 582.5543_30.1 3704642.28 3341880.333 4270090.691 2591957.815 0 0 2433219.007 2847469.388 0 3256583.044 3115884.093 1706162.284 3172816.218 2106314.784 3492126.713 2791386.834 3527209.834 2739015.168 0 1861805.955 0 0 2004317.589 0 0 0 0 0 1947484.997 0 0 2094421.892 0 0 2322579.086 0 0 1531114.421 2267070.07 2095696.702 2025638.181 0 0 0 0 0 3590161.552 2919058.919 2728851.258 4142830.835 4536694.335 3625231.242 1997245.803 1565745.053 0 3069775.443 2995791.578 2895331.231 2377728.486 1723052.331 2970846.331 2764239.451 2745784.566 1053504.05 2061993.084 2046803.447 2754689.35 2315292.662 2778929.393 2016732.649 2326778.084 0 1985683.473 1450258.763 2484660.074 2898306.707 4573604.946 1851514.723 1798597.48 1715476.215 2417734.769 2386282.56 2213358.446 2937863.936 2029716.735 2741012.247 2768981.301 2563384.317 2906981.186 1951956.789 2267810.706 2245559.778 1786739.494 1781052.049 6059070.13 4614538.333 2719625.803 4962958.266 2930874.394 4328652.772 2047329.536 1777772.96 1908323.003 2707179.367 1951771.494 2893858.855 0 2702232.333 0 0 3319010.161 2281851.797 0 2066818.39 2495752.236 2341810.301 2837724.366 2149643.075 2551026.42 2559400.804 1714128.596 1982147.271 1763175.236 2587704.002 3090805.118 0 2296183.864 4083991.381 0 2594694.332 2223778.959 2488134.472 1797257.05 2492423.107 821384.3577 2351278.421 2605702.594 2513109.102 2299796.585 2821371.002 0 1664554.283 6212613.678 4591755.939 2562148.176 4786526.75 5062840.909 4841243.085 2070927.164 2046905.626 1924198.694 2117234.287 3581112.135 2378196.668 1936009.125 2115306.908 1945412.992 1381928.237 2339037.61 2612451.943 0 3018825.658 1376432.457 0 0 1833243.458 2240655.618 1929323.981 1979544.664 2190403.031 0 0 2045047.998 0 0 0 2633716.442 0 0 2120042.466 0 2156330.475 2269623.531 0 1795660.208 0 0 4481661.308 3959943.922 4209612.28 2472193.89 582.5543_30.1 - - - - - 582.5543 30.1 4 582.6081_33.5 373165.9913 0 0 0 2989655.676 1338455.028 2359508.693 0 5170305.403 4684386.178 0 0 0 0 0 0 2744499.082 0 0 0 5860129.666 2737575.121 0 3724870.545 4054739.08 3280366.092 0 5371249.59 0 0 2529675.09 0 5041398.313 3070743.371 0 3960600.825 0 0 1232764.699 2560295.66 327832.2777 0 0 4139228.573 2196796.27 1764840.153 0 0 0 0 0 0 0 0 4853979.727 0 0 0 0 0 0 0 4271847.424 0 0 0 0 0 2057204.226 0 0 3789174.006 1025780.58 0 0 4346287.429 6379082 0 0 1185807.022 0 0 0 1326627.054 0 0 1951892.052 1310269.299 0 0 0 3844337.266 0 2361292.951 0 0 0 0 0 0 613154.5007 0 0 0 2914552.274 0 3476607.586 3450915.531 3953582.956 2696348.673 2347536.228 0 3803222.169 1300639.045 1468371.798 1255504.397 0 0 2506266.167 0 0 0 1185405.486 0 1856943.369 6572890.366 0 6767795.634 5235062.065 5142271.342 1523339.703 0 2473241.057 0 3874274.707 0 944556.5275 0 0 0 3746581.896 0 0 0 0 0 0 0 0 0 0 0 0 1227955.08 1158887.855 0 0 0 1484789.856 2155237.302 0 0 0 2461508.89 0 0 0 0 0 0 6632367.25 2133558.311 658173.8348 0 0 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3018316.359 2511919.048 1579790.353 1617799.672 3845721.438 4265269.265 4472025.856 2958003.754 4156106.537 3446550.213 3647152.509 4952819.62 4105352.604 4792002.76 5574055.402 3903680.133 3210695.15 3784670.814 2927429.702 3607085.189 2905484.966 4637548.528 2972406.945 3131552.559 3929650.077 3692775.516 3620249.285 3004054.339 3072569.086 4180607.234 3824372.494 3853952.738 3464491.208 2994615.266 3413023.239 4652550.327 3164925.746 6807326.139 2982175.411 3276205.597 3097739.127 2998751.327 3812509.429 2911779.324 3974578.756 3416324.205 1397063.596 2012919.649 2532387.851 2473943.953 2330466.371 2151641.221 4692189.638 3808286.288 3187814.458 4024534.512 5369403.015 3808081.465 3929609.645 3175429.005 3110257.566 4464278.338 2650588.944 2844984.272 3925753.443 2271182.663 3623905.683 2880383.553 3595028.962 3270083.49 3208376.931 4340344.817 4577630.719 4312886.38 4414172.147 3952709.801 2818552.797 2174179.031 4662686.233 3171358.208 3100694.837 1652381.786 2896299.853 3166492.96 3528083.344 2978803.433 5865911.191 4099759.766 3256645.42 3996949.842 3963265.288 3605057.53 4782566.874 4168144.842 2357675.193 3124308.881 2162259.01 1654228.532 3575064.164 3961289.783 3715914.482 3423826.603 2635791.517 4183703.35 3638332.583 3973166.433 3795626.765 3795514.085 3534158.978 4249751.903 2939587.202 3849757.598 4526998.708 3145993.232 3355795.449 3398244.451 3676235.785 3750201.052 2596532.648 3527185.123 4033951.336 3196203.794 1487623.005 5489026.685 3639920.629 3330501.841 3967280.411 2940742.081 2545129.647 4349495.546 2248297.637 2983344.132 6110203.506 3419388.568 3914279.534 4215441.112 4319221.918 4072998.184 4347303.031 3556272.631 4531938.361 2678853.062 2732857.525 582.8518_27.4 - - - - - 582.8518 27.4 4 583.133_254.8 525567.9111 0 1570379.335 0 2828146.161 1310542.231 3417118.651 297366.1027 0 0 0 5536783.172 0 0 2974914.079 81810.21272 6221994.154 0 0 217373.9421 0 191666.9207 108713.9658 3888038.599 359154.9737 273451.0248 0 106882.535 0 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C08738 Albanol A;Mulberrofuran G M+Na-2H Unique NA 583.133 254.8 4 583.1716_35.6 0 4805519.646 14538228.35 14166557.61 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 8303265.968 5999288.52 11895570.74 5755970.409 10505923.38 9432488.546 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 3160327.207 5963743.242 3430651.157 4410899.2 9561875.722 10304528.44 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 4834208.601 4361043.797 2181874.679 5299146.888 10795085.86 12551190.08 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 3745145.522 4647611.97 3048852.519 0 583.1716_35.6 - - - - - 583.1716 35.6 4 583.1852_232.3 0 0 0 0 0 0 0 137616.4497 155529.3271 231446.9716 200445.0244 1434969.321 122339.8452 160303.4772 1488101.532 192407.7714 163513.0227 209778.315 139980.7758 193362.7054 136564.0203 155445.0912 206325.9412 0 503901.8926 135709.0515 117492.8986 0 174092.9533 0 124370.0875 138503.2669 190080.3635 181445.9192 163094.7028 0 190105.9722 147673.8054 187716.8173 206192.0477 177641.0024 158532.1825 114257.0944 184807.5573 231221.0425 214923.2072 0 0 0 0 0 0 0 0 0 0 158249.2541 264041.5125 130643.7063 190382.8226 467835.2919 161671.5918 121357.4421 0 121533.6392 93434.80087 168659.9262 305609.3018 109813.1532 322282.3392 157978.5122 0 381087.3651 256151.9328 202354.0979 128757.7217 236393.9107 194193.7763 152045.2118 247861.4586 1532293.746 250417.8519 364060.7056 241359.3547 0 249743.7597 214535.0294 329620.6122 296843.0339 358326.6246 239307.6096 194304.2832 0 285194.9914 0 0 0 0 0 0 0 0 0 229330.8803 0 52135.35246 193577.1115 74904.24469 178866.4973 161618.9393 149535.4277 194704.9893 143950.045 134802.9432 153391.2788 138064.505 267406.4614 136249.0548 312328.7558 206449.2895 745199.0347 2456626.511 215201.835 245203.2934 402575.7117 227625.8969 381862.6188 176381.3279 187099.0675 165009.7138 316051.3772 227101.9046 167416.329 216501.3269 212898.7685 230765.6104 255291.7066 170201.879 206802.3371 222192.7131 263914.8162 262722.2205 0 0 0 0 0 0 0 0 0 0 0 11125.26048 57954.55709 72651.01683 45519.54741 227469.9914 80538.21443 159793.7551 83904.35722 80179.69346 184742.3328 229656.0466 151346.3685 1056532.455 227427.6806 220725.4475 255254.4434 172036.9825 381484.139 163147.2442 166312.7735 164801.054 257821.559 227696.5713 0 162007.0949 280489.047 233077.022 195759.4711 1216690.624 178316.1081 249015.6514 180703.1723 206836.1872 102210.8067 0 0 0 0 583.1852_232.3 C18377 Thiamine disulfide M+Na-2H Unique NA 583.1852 232.3 4 583.253_192.6 39374038.56 28301630.8 10170899.97 9074771.076 0 0 308654.999 300994.4409 0 0 588667.7414 1552065.935 1233827.45 387972.1332 1308359.837 1450088.316 2183229.698 689801.8558 631963.0234 488321.119 586750.2976 566919.0642 2706176.409 0 0 0 345593.5043 946143.7503 298952.3265 0 458705.7934 589809.7467 662105.3921 3073806.385 496811.0017 717511.0821 0 707113.6819 289005.749 440681.632 0 482146.2077 408504.8301 458150.3893 0 0 13248490.24 12524821.92 17870381.47 25342860.98 9920098.562 11173091.52 0 0 0 0 0 0 0 516454.2415 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335704.7407 0 0 0 0 0 0 0 0 150029.7571 0 0 0 0 0 0 0 11559499.82 10973336.8 21318819.61 17514366.89 12021473.7 11116644.86 0 0 0 0 1743925.96 0 0 0 0 0 3307270.908 0 0 0 0 0 0 0 0 0 0 0 0 0 14393498.72 0 0 0 14265070.53 8465544.518 0 0 0 0 0 0 0 0 0 0 0 0 14511573.1 14161428.3 20061888.07 19605476.79 11120914.95 10340091.46 0 0 0 0 0 0 0 0 0 254125.5087 16715070.41 532117.0883 0 0 0 108372.0345 0 5991072.247 0 0 0 0 2861200.25 1003517.213 2019746.699 368781.4323 4082452.875 0 265580.9454 770772.5247 0 0 0 0 0 0 0 0 0 13875329.04 12128961.17 20939312.9 35928158.01 583.253_192.6 C00486;C05913;C11630 Bilirubin;(3Z)-Phytochromobilin;1516-Dihydrobiliverdin;1516-Dihydrobiliverdin IXalpha;1516-Dihydrobiliverdin ixa M-H;M-H;M-H Multiple InChIKey=BPYKTIZUTYGOLE-IFADSCNNSA-N;NA;NA 583.253 192.6 2;2;2 583.2533_54.9 6359569.483 679970.7261 2683807.326 1558524.97 0 0 159165.0441 99073.73568 0 0 221242.3425 121323.0421 151235.0119 99470.93369 148844.6111 560406.1664 648646.552 166815.7692 99775.73404 112372.2832 99267.73346 99304.17022 978771.0743 0 0 0 0 120470.198 150563.2325 0 120409.7603 165548.0683 99138.65032 619759.7858 113483.5422 271492.9894 0 113170.6587 99587.70543 98903.86327 0 218001.0874 146921.7947 168202.1071 0 0 3552702.719 3738080.03 2923035.932 530959.9332 3482962.027 3191879.703 0 0 0 0 116224.5224 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3149284.005 3133681.119 2222010.492 3192586.905 2923007.775 2988062.051 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 1773598.899 701989.7863 0 0 0 0 0 0 0 0 0 0 0 0 2467749.24 2432666.675 2556826.891 2889326.225 1082166.396 1112946.049 0 0 195095.2088 0 294952.7623 0 138676.6902 185526.4561 147267.1308 212710.0561 832958.2213 144776.6176 192156.4962 140111.0446 139480.1378 137736.43 0 284930.8722 0 0 0 149135.4514 302741.4981 182923.2395 153099.2423 138979.9438 276041.8256 0 241025.9189 140589.7437 168293.2899 0 0 0 138033.5836 0 155585.6889 0 0 4130824.105 4160810.767 4013345.314 983421.934 583.2533_54.9 C19705 Oxidized dinoflagellate luciferin M-H2O-H Unique NA 583.2533 54.9 4 583.3783_283.4 171255111.4 276295629.5 229626930.1 217410234.5 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 3011073.314 44936773.65 19920428.56 79849546.62 98769835.81 117841735.8 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 8733720.84 27047195.66 20577570.39 44873286.4 49786365.91 2900262.499 0 0 0 0 0 0 0 0 0 0 5448122.826 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6672497.461 0 0 0 0 0 0 0 2716539.703 0 0 2676781.123 3008914.107 23620238.8 11796393.67 3251694.076 10288331.29 10581198.79 13409370.69 10465345.95 0 0 0 0 9981281.064 0 0 0 0 0 0 0 10148682.92 9850641.037 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 48993055.01 16425200.21 26000490.36 10829645.67 583.3783_283.4 C03855;C05200 Cholesteryl-beta-D-glucoside;3-Hexaprenyl-45-dihydroxybenzoate M+Cl;M+Na-2H Multiple NA;InChIKey=VEPICJBQCOUQPI-IRVXXIIISA-N 583.3783 283.4 4;4 583.4714_235.7 0 12169623.15 7523972.508 8271448.849 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 13919191.59 13084575.28 17689142.51 7037166.4 14866222.44 14948476.06 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 12131120.71 12680794.49 5901176.384 8440364.001 14242346.29 10184566.44 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 11264104.45 13228185.48 6168618.458 9855834.26 10551737.64 11057082 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14806089.62 11153371.18 12418014.41 3873886.808 583.4714_235.7 C01090;C02159;C03050;C03051;C03176;C03852;C07632;C10800;C12525;C14975;C15288 16alpha-Hydroxysteroid;Hydroxysteroid;16beta-Hydroxysteroid;17beta-Hydroxysteroid;Steroid hydroperoxide;Androstan-3alpha17beta-diol;5alpha-Androstan-3alpha17beta-diol;Androstanediol;Androstane-317-diol;Grevillol;5alpha-Androstan-3beta17beta-diol;D-Homo-17a-oxa-5alpha-androstan-3beta-ol;5alpha-Androstane-11beta17beta-diol 2M-H;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;InChIKey=CBMYJHIOYJEBSB-XXFHXVOVNA-N;InChIKey=CBMYJHIOYJEBSB-CRQQDORFSA-N;NA;InChIKey=CBMYJHIOYJEBSB-YSZCXEEOSA-N;NA;NA 583.4714 235.7 3;3;3;3;3;3;3;3;3;3;3 583.4916_246.3 6673676.653 0 0 0 0 1289845.752 318298.5728 0 327128.5988 120893.9785 407511.1901 584716.3021 589626.9367 606551.6091 118395.3893 208302.6669 124289.9741 492606.4104 145079.8264 357462.0993 151030.9321 0 277078.4141 127202.6854 53482.02637 296457.9176 0 0 531961.9865 0 295284.4704 0 0 631349.7061 367511.6401 254887.2077 304521.0824 0 638241.4901 263728.781 220482.864 0 235794.4415 190256.4493 2641803.507 166189.7208 0 0 0 0 0 0 0 0 185880.3606 320349.5666 199107.1755 1194422.346 161719.9246 722839.2248 703240.1518 0 577437.9144 4125340.302 213053.6469 260541.1127 1499523.304 1542433.482 603626.1283 441629.116 399201.2368 373221.564 142969.4243 237289.1576 383736.5861 139744.6203 191639.5078 760370.1795 430585.537 979402.049 1125067.259 732461.3118 0 375482.908 0 292852.852 449703.0696 961564.5796 320437.1539 312614.9663 281891.1728 1035486.717 0 95630.59144 0 0 0 0 0 0 0 0 442829.3879 821222.8242 150807.7074 87802.68336 0 166995.1098 321284.9563 538665.8147 195641.3366 95086.03435 215142.5369 253172.6742 82198.57773 878732.7302 1497020.935 0 164651.7458 613739.1896 0 0 285575.1833 544107.8765 505246.6108 88298.22409 345649.5649 884061.8839 783666.5347 166069.3687 169439.882 369588.1547 391119.8698 140347.2504 583502.8416 328016.574 294810.6407 1000367.07 0 519072.0925 0 0 4156925.178 3993740.166 7038186.889 0 0 0 0 73516.71033 153108.6818 378619.2676 602238.3105 307883.651 286507.0266 248342.1062 0 283343.0085 466116.6177 417202.0049 236872.4811 231685.4251 195329.7287 791469.656 314033.1696 443205.6049 288067.2593 111665.119 137329.9905 0 0 95208.73156 2493366.276 243500.7184 0 0 0 676765.0294 1515834.393 0 0 0 653167.7055 256781.0032 169364.1773 0 0 0 1687965.994 0 6360053.772 583.4916_246.3 - - - - - 583.4916 246.3 4 583.6636_24.1 2019539.617 0 0 0 1836158.325 562768.2211 1596378.615 2036934.55 2115566.778 895943.548 0 2457099.909 2200942.44 442541.3633 864305.8499 927815.5511 0 975426.7493 294689.7482 2602521.502 441261.8189 2195781.684 688761.8591 2227354.909 989778.5011 2072699.62 449891.7886 521858.9665 740188.9496 983001.6815 978029.8687 777383.3157 497102.8418 666827.4335 0 571517.3391 351456.7413 852584.434 1925040.336 607944.922 629597.5043 1301810.015 2098256.64 990131.2286 603130.3608 0 0 0 0 0 0 0 1231605.262 1542975.682 925671.6883 2250437.173 1016191.759 598536.7512 1320018.695 1305603.654 1189112.541 1699790.142 1652616.438 1901110.506 1024285.59 526277.6653 1443311.274 1136730.869 973675.241 514246.1662 985512.4743 1086447.614 1225621.097 1437689.681 597693.9233 457677.6123 608341.3327 1114784.027 660167.0323 410991.0865 708941.1581 403130.461 1169456.218 376804.6341 1327702.361 628022.3177 735461.6834 697713.98 1356994.094 1063198.022 1268038.967 1486405.83 1023752.981 4200407.515 0 225599.2193 0 204898.1816 0 0 791260.3244 751246.719 1611099.44 1358516.037 631943.8339 694592.4805 2274426.166 1247169.909 753481.9473 2681957.559 2228491.032 0 941238.5115 882481.7566 1610908.2 914692.7528 1656404.564 1318504.109 1246104.485 995210.5507 623217.2731 1313667.204 1342681.555 979346.2455 0 428905.2571 1236951.083 1204841.112 661136.9364 0 3013612.348 655576.6383 1157133.751 1252359.843 663568.8095 1126891.441 1041956.495 912219.6867 922583.8988 2075997.468 732995.4615 734177.9405 0 0 645275.2407 117035.4256 0 0 1333592.237 826712.9536 924331.4343 1130006.69 894607.2635 806626.7787 921529.6573 1763169.858 1669527.243 1221094.647 762063.77 835084.9694 1408791.376 912943.1058 2263415.743 1122524.302 1066503.039 753430.7236 1050430.804 762992.9363 1195922.22 645371.7519 3070390.498 669568.1517 564082.1434 890142.2861 847970.8373 1009142.576 1234408.671 1083903.857 1842537.982 840611.6421 3733269.05 594665.5551 1267634.971 1609118.983 1005737.829 1116948.571 2154783.09 0 0 0 453334.5201 583.6636_24.1 - - - - - 583.6636 24.1 4 583.7735_26.2 1333548.945 0 0 0 496188.9598 525430.6183 964612.2447 1725195.272 936368.8309 733226.894 693989.6156 520100.229 1384811.895 896023.1234 725780.2054 1542640.33 1646600.906 515273.6481 1229950.838 605329.7194 1175120.575 787082.4687 1175568.405 858779.2951 949221.6448 480006.0457 696072.2264 1552531.338 707118.0169 1609656.728 860373.042 774466.2346 824144.9361 1681275.032 1374598.819 1199341.12 609070.1612 1421366.881 807273.5599 684993.7604 1504113.551 563105.5587 633947 646440.6382 537438.6855 565147.1353 0 0 0 0 0 0 798743.3987 858756.5343 955652.1125 534064.5636 1090768.436 2146602.748 782799.9916 952985.3786 784955.9863 1627718.735 1682837.499 1109947.905 983448.5549 816128.275 607133.7101 1316474.746 1833853.288 585145.1754 1111504.004 975847.6468 714382.9027 683049.8139 1875334.294 641379.0315 624871.7097 943228.7942 901536.678 933692.2353 883518.4722 976072.4485 1295574.238 734857.051 626663.1181 1891936.504 650793.3187 638216.8423 1252936.745 652280.6398 746863.2444 464607.2097 451803.3843 674431.2483 0 0 0 0 0 0 1586598.685 1182988.906 706393.2162 1096981.653 768099.8475 1425752.332 829480.5717 994602.9375 1227443.473 496468.8981 858865.4378 1608058.592 654198.1225 443928.2869 914025.4455 476402.2666 941418.4497 984051.5789 618218.0736 1972792.044 792854.7785 2089726.386 855545.201 931681.8588 1753640.307 391616.4643 1713795.831 827039.07 544519.649 0 1703836.055 422417.0185 541518.7825 1135649.735 425270.3397 945245.7568 505739.5073 1025078.985 772853.0482 1424265.206 435240.8553 660061.1816 0 0 0 0 0 0 944552.5499 1324795.276 871972.2429 1531666.913 903568.2963 1308994.093 682924.9712 951018.9852 866642.6106 664337.1263 547292.7111 2403306.112 630860.1499 1097052.509 810073.5072 753073.4204 751511.1054 871987.8155 678651.7534 1096091.635 1641785.289 669040.0649 1425162.231 1536040.721 1413864.488 821061.9017 641923.8824 679096.2051 734356.7855 614948.2746 432579.9837 620390.7033 796616.6382 500874.4465 922821.5561 1082588.048 953719.3659 790188.924 989146.7107 0 0 0 367713.1862 583.7735_26.2 - - - - - 583.7735 26.2 4 584.1349_254.7 43768.66984 0 0 0 825154.9233 387727.2679 1570240.813 0 0 0 0 2305084.543 0 0 1288156.512 0 1723568.809 0 0 208241.8954 0 0 0 976322.3642 137111.6163 145052.2529 0 0 0 0 174448.1667 0 86785.16235 0 0 0 465826.2601 0 0 323711.6233 0 0 0 0 0 0 0 754440.4235 0 0 0 0 0 408145.0251 89723.64545 425733.3083 0 852319.6705 0 798700.1814 0 0 0 0 0 0 2106483.088 0 0 0 0 0 0 83301.6651 0 303695.0842 249314.0783 0 0 423741.4703 0 0 338331.4814 753619.2544 0 0 855790.4467 0 0 0 0 0 0 0 0 0 0 0 0 0 177382.8023 574789.463 1320739.244 0 0 1027864.097 389092.0696 0 0 0 0 0 483053.0953 0 0 0 0 0 0 0 479257.344 1245471.691 0 0 0 0 0 0 0 0 0 0 0 0 0 0 590849.3871 0 0 0 0 0 621566.419 801696.9643 0 0 0 0 0 254716.892 0 714212.7913 1187866.487 0 0 0 0 0 725290.3683 0 0 0 0 0 0 476238.984 0 233882.6208 333064.9189 0 0 0 0 2608616.912 1726466.417 160231.1604 454416.8115 0 0 1071592.702 0 972312.4349 0 0 0 0 0 0 119116.8791 0 0 584.1349_254.7 - - - - - 584.1349 254.7 4 584.237_196.4 0 0 189758.7665 127417.1866 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 584215.4709 375891.8177 363042.6481 156773.3756 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294854.0172 224843.2073 230037.8001 120523.6125 160072.4981 149664.6627 0 0 0 0 0 0 0 0 310294.8601 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272599.5566 223942.0096 282368.545 210248.4403 139325.6496 153569.1686 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 113376.6458 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209225.4276 215556.2519 214614.795 0 584.237_196.4 C17573 Bluensomycin M-H Unique NA 584.237 196.4 3 584.2563_192.4 14445294.72 10374610.92 3743840.189 3749730.1 0 0 0 0 0 0 291500.6533 641405.0715 543589.4049 0 569933.8306 621450.5508 875037.3481 327629.7646 283102.3128 283374.5529 314173.9482 276980.0542 1097774.702 0 0 0 0 356799.3461 0 0 282590.7143 273132.1849 289863.828 1189760.418 0 339929.407 0 288599.3381 0 0 0 281906.4874 285381.7795 280712.3544 0 0 4893762.937 4652653.971 6518062.571 8992662.457 3653216.132 3844383.928 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 3902334.762 3743160.307 7197686.259 5907903.275 3711436.93 3226528.733 0 0 0 0 0 0 0 0 0 0 128881.1036 0 0 0 0 0 0 0 0 0 0 0 0 0 4434792.103 0 0 0 4364785.844 2039584.068 0 0 0 0 0 0 0 0 0 0 0 0 4473418.472 4347307.273 6577256.546 6836298.605 3778767.47 3576039.193 0 0 0 0 0 0 0 0 0 0 5786005.552 0 0 0 0 0 0 1701773.364 0 0 0 0 699926.8266 40755.88619 416553.8507 0 1150828.213 0 0 0 0 0 0 0 0 0 0 0 0 4693763.631 4093595.296 7128435.627 12621355.65 584.2563_192.4 C00486;C05913;C11630 Bilirubin;(3Z)-Phytochromobilin;1516-Dihydrobiliverdin;1516-Dihydrobiliverdin IXalpha;1516-Dihydrobiliverdin ixa M_[-0];M_[-0];M_[-0] Multiple InChIKey=BPYKTIZUTYGOLE-IFADSCNNSA-N;NA;NA 584.2563 192.4 2;2;2 584.2563_54.5 616989.3547 1196232.754 1211623.503 1276453.879 0 0 0 0 0 0 98356.10271 58917.88423 105519.8726 0 73537.21423 61398.24027 306080.0689 63457.77186 58087.24364 58021.61175 65219.10335 60852.56194 283801.7338 0 0 0 0 131418.6914 0 0 58802.22718 63402.59091 108788.6474 211290.6151 0 79217.22957 0 124049.5257 0 0 0 64843.56629 72587.99033 69250.09996 0 0 1437846.187 1420452.76 1209600.201 389437.2348 1196959.031 1277743.135 0 0 0 0 32898.96715 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1092274.088 1069163.517 668769.7802 993436.0666 1060860.265 1027473.098 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 386298.6298 0 0 0 0 0 0 0 0 0 0 0 0 0 822206.3718 868119.5386 894466.5108 310809.2071 852906.9092 827037.238 0 0 0 0 0 0 3563.614426 0 0 0 604064.2307 1947156.703 0 0 0 10986.97819 0 76479.39344 0 0 0 0 550066.4282 54666.1155 14841.05997 0 69228.62968 0 13633.83731 15294.55034 0 0 0 0 0 0 0 0 0 862517.7776 879714.4453 815857.5275 174807.8348 584.2563_54.5 - - - - - 584.2563 54.5 4 584.2809_56.5 539316.5142 1181094.645 608338.3768 554258.4359 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 623796.0541 479161.3169 1136467.077 571848.5361 386399.4105 380122.4811 0 0 0 0 0 0 0 0 0 0 56027.91303 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 581474.9166 0 0 0 0 0 0 0 0 0 405895.5929 396722.9778 700010.4853 430002.4427 292340.2169 290880.0369 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 483862.6335 1407504.298 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 654722.5515 0 0 0 0 0 0 0 277222.0198 277197.8987 669556.2207 594765.4277 300977.7997 305893.8027 2543626.242 0 0 93512.6227 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1410814.124 0 265227.4481 391370.6807 380036.9887 532114.9831 584.2809_56.5 C06820 Amikacin M-H Unique InChIKey=LKCWBDHBTVXHDL-RMDFUYIESA-N 584.2809 56.5 3 584.3535_200.6 19954678.86 13758228.29 9940944.878 9767821.771 0 0 0 0 0 0 0 0 2120358.668 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1234988.98 0 0 0 0 0 1343550.269 0 0 0 0 0 0 0 0 0 0 15138580.96 16261184.92 5284630.392 2668513.049 4231638.336 4582277.209 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 19022048.02 18201979.13 12669467.2 8433977.987 7238666.42 7886023.657 4099907.35 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 15197961.78 28034007.81 15719704.14 10032799.88 10399852.82 9176930.911 4555665.66 0 0 0 0 0 0 0 0 122341.8904 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 0 0 0 0 11026204.38 22498817.34 23613552.97 18609692.83 584.3535_200.6 - - - - - 584.3535 200.6 4 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221367.8295 891937.2651 2230240.764 585.2598_192.3 C00486;C05913;C11630 Bilirubin;(3Z)-Phytochromobilin;1516-Dihydrobiliverdin;1516-Dihydrobiliverdin IXalpha;1516-Dihydrobiliverdin ixa M_[+1];M_[+1];M_[+1] Multiple InChIKey=BPYKTIZUTYGOLE-IFADSCNNSA-N;NA;NA 585.2598 192.3 2;2;2 585.3018_176.2 0 58082.54317 377629.0102 173421.2648 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 682867.8055 0 0 0 0 0 391760.5295 0 0 0 0 0 0 0 0 0 0 16007.24451 167358.2083 58649.23501 204664.7373 569281.9452 177144.966 0 0 0 0 0 0 0 0 0 0 0 119077.1779 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 0 0 111193.1731 0 163155.2403 120780.2157 102219.3042 114884.9313 83465.31157 0 0 0 0 0 0 0 0 0 0 297831.1812 0 0 323569.382 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 95581.79925 110891.5937 108198.547 171082.7006 91033.90071 83731.70118 0 0 0 0 0 0 0 0 206847.8096 307641.0803 0 0 356137.0777 0 0 0 0 0 0 0 0 0 0 0 55823.70499 0 0 0 0 0 0 0 0 0 0 0 0 0 170028.6474 0 93865.10896 196430.9772 60548.38955 585.3018_176.2 C11954 5-Oxoavermectin 2b aglycone M-H Unique NA 585.3018 176.2 3 585.36_221.8 3129263.732 1786525.559 1410512.307 901183.174 1456873.126 2005607.893 2591529.787 2195193.348 2954631.674 2436457.859 2720694.801 2640438.125 2844598.342 2820326.828 2526480.216 2475061.046 2424769.859 2791273.07 2750828.658 2856443.125 2720603.281 2402875.566 2832655.474 2718653.929 2708826.076 2928667.8 2800727.503 2630729.983 2553333.23 2484712.808 2623051.514 2367838.982 2674259.839 2550584.907 2526054.664 2460020.763 2650132.365 2162128.32 221745.6912 195429.0577 181284.4802 0 0 145585.0472 364401.3151 292934.4844 1251272.52 2646705.939 1108248.69 1939907.968 2268239.208 1922580.994 831341.6327 813550.7347 1058962.67 1437467.502 1616643.465 1341370.86 1506310.88 1944824.243 1613407.345 1354461.622 1607228.266 1922713.543 1759358.744 2036962.311 1552167.058 2073923.936 2023407.626 1526903.231 2126737.175 1781121.95 2433390.591 2294992.129 1953937.324 1934503.887 1998303.813 1470766.102 1527874.067 2164848.16 1694605.297 1957215.836 1914613.093 1929029.351 1500833.956 1879149.517 2195621.154 1863949.903 1499518.61 1985490.091 1753477.007 2172714.559 2120226.126 1947578.528 6169176.454 5291871.492 557190.9222 920446.6909 1493989.869 1762044.854 2136152.761 1351591.847 1235469.576 1739718.802 1852245.374 1719748.229 1990374.504 2015966.968 1975374.558 1658799.57 1903086.396 1884173.647 1863132.37 1508283.206 1926321.64 1118993.653 1540746.134 1972392.878 1603557.386 1688809.557 2022727.787 2125039.859 1949852.408 1707823.946 1417245.894 1888499.276 1901250.605 1976682.655 1807720.322 1618991.74 1667520.445 1680865.604 1957034.059 2070675.193 1515521.246 1863501.338 2059235.789 1420060.842 1943575.076 1435414.789 2007238.436 1936526.741 6669819.894 4706543.007 1498059.657 1486234.58 2091245.898 2542580.3 2263907.379 1583383.423 1465704.357 1663744.003 1770572.607 1930446.891 1707227.844 1879986.98 1905128.609 1867869.774 1927132.86 1894984.759 1768811.834 1706073.495 1939954.605 1931833.399 1901204.238 1865403.08 1926675.681 2125822.922 1914325.856 1247297.322 1115081.11 1191265.352 1171731.48 1276223.519 1206190.582 1217291.399 1221604.314 1323089.795 1276802.536 1237894.171 1271504.094 1301844.668 1200970.218 1256501.478 1362722.046 1372266.38 1413078.545 3067379.823 6164067.288 5170484.781 5694262.387 585.36_221.8 - - - - - 585.36 221.8 4 585.3836_189.7 0 0 0 0 0 0 0 0 133555.9757 39882.93396 135912.6729 285384.4931 654678.3311 88987.78451 150131.2525 72067.97745 44708.42112 61052.63566 318315.6751 145562.9596 81263.70416 93085.01303 0 1025206.564 0 0 156391.251 1060400.918 0 66091.99292 288005.2615 119333.9577 0 51944.24497 177038.3119 0 264049.0593 0 91432.50546 652832.584 156191.8223 0 0 33689.6409 0 0 141383.2088 69328.92723 0 0 0 71407.1775 0 0 306688.7999 0 0 102108.3147 259820.176 85271.78319 0 81951.53347 208578.4441 0 54025.15763 209640.5034 118781.8569 40779.64839 223666.3458 0 607098.6671 139033.277 0 0 60695.4508 388290.7935 356912.725 96997.81156 25541.46355 0 70096.69097 48400.71245 282523.0078 13400.07535 114644.0318 76706.95851 54834.8464 59455.06719 159104.6203 38415.86544 0 88003.16834 0 0 1305956.464 340205.4458 0 0 17411.9761 56127.9015 0 0 0 171156.8367 0 0 116870.239 812532.8788 757837.9175 54809.43988 0 0 88062.6305 0 182536.282 0 0 244206.1575 0 80682.8407 0 0 0 34604.29716 0 0 0 0 0 0 0 27955.64451 304683.1391 425979.4624 0 0 0 0 130827.0434 0 0 0 1452891.5 445414.0268 109898.5444 135450.0532 94111.15588 83990.68536 0 0 108335.6617 0 0 0 69013.21746 0 0 30056.15579 93399.53451 0 80606.44055 45825.03842 0 0 207495.2806 82295.22104 137614.4582 0 0 68922.36691 0 110023.452 0 87814.82506 0 96514.94092 0 239607.0299 0 0 74904.88789 131201.5317 0 0 0 0 0 1307401.497 1253103.565 550321.6811 233436.9492 585.3836_189.7 C08957 Ilexolide A M-H Unique NA 585.3836 189.7 3 585.4283_291.8 0 0 0 0 0 0 96529.13777 117807.0853 249907.4985 366699.2831 258990.2362 409280.2672 509653.8212 498067.3778 227969.1862 500578.1841 286715.6162 392042.6161 211520.1858 629740.3291 550770.6417 918629.3309 631703.435 902699.6281 0 0 2583641.385 522134.9523 804340.3051 1356162.896 807857.5168 810371.1634 826337.3164 1704049.692 641357.0687 1039353.955 1094138.669 709274.2852 752114.208 974191.8085 832584.9827 1070612.641 2764794.358 1034814.716 0 1279185.664 0 0 0 0 0 0 0 0 0 0 0 154292.2524 1386400.301 0 133533.3507 0 0 235582.841 2038993.405 639038.6902 1009798.701 147202.446 603016.1297 1194846.506 2699969.969 777265.0535 0 0 2841197.712 880507.8945 180232.1995 2942038.42 642258.6797 2340159.293 984457.1442 521692.5354 2702546.132 542282.9792 656274.5497 583781.9222 582053.6211 1306414.083 487705.1866 0 1333806.283 478519.7295 1203698.477 880397.3038 0 0 0 0 0 0 0 0 0 818473.7074 0 859031.2263 0 736452.1902 864764.1089 852235.0289 601224.649 223992.5287 496323.4 435346.5933 0 0 965673.4913 0 0 0 0 0 999838.6518 893716.7731 469200.9609 1783162.99 0 1180616.063 836218.6411 0 399873.0329 1541515.247 1107552.385 926105.9054 1869624.338 1159640.897 4594021.785 0 1503770.213 1042309.849 918560.5436 1225669.048 0 0 70947.15174 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 741768.7304 0 0 0 0 0 0 522270.3777 0 734671.4412 0 643661.8636 0 0 767188.903 0 0 0 845640.0089 0 0 641146.4643 607536.6461 0 0 0 0 585.4283_291.8 - - - - - 585.4283 291.8 4 585.4821_255.5 37902562.78 12194912.81 11870424.77 11979330.37 0 0 0 0 170592.5963 0 0 0 0 0 0 0 0 0 0 0 0 0 0 624051.666 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 672388.2987 0 0 30815162.92 25206254.07 10346785.74 7466979.067 21959840.87 23190931.92 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 172025.8565 0 0 0 0 0 0 25800928.68 28307486.22 14020184.41 10066573.83 18975093.72 19225507.88 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 20085289.94 21560553.85 12019188.76 9010928.074 13691414.78 15775835.92 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 557796.8292 0 0 0 0 0 0 0 0 0 25448073.38 22867776.5 9541594.787 27187100.53 585.4821_255.5 - - - - - 585.4821 255.5 4 585.5071_251.9 30144776.95 17541963.42 12601144.1 13251571.26 3529959.688 3722195.471 6109673.327 5438984.005 6499417.1 6094804.965 6026661.57 6395191.359 8330421.042 5269616.202 6441043.344 5908321.753 6093098.19 6651715.371 6285406.35 7657599.81 6322800.624 5668377.777 8175576.638 9705350.821 5629495.42 5521008.754 8121505.007 7451502.493 6176389.881 9940994.676 7526843.784 9025223.015 9087665.505 9073695.07 11686973.21 10152367.1 10014384.89 9730634.43 9175406.525 8909581.434 8296477.732 9125798.253 7475400.462 7373722.412 6759109.915 6600309.908 51222558.32 36080041.27 29457051.94 38798478.44 33245668.24 34807170.15 0 0 9464814.504 6844678.208 7572223.652 4262504.74 7343155.592 4290535.755 3969522.081 3907554.995 8662167.843 10463379.64 6972026.249 6392937.23 18281272.01 26652072.78 5454290.635 6361067.566 9659074.048 4489547.142 2070910.07 1761997.322 9187128.949 8999535.269 4802674.198 19444259.95 5214617.029 16590265.23 7356005.047 9549983.733 6756479.701 7567851.377 4488484.355 7321936.128 5490040.813 11008369.6 6235783.141 5469934.931 6978277.381 10614798.92 1464121.041 751310.0479 27780368.86 27948476.24 19726021.38 66446570.79 16880455.65 32209250.3 1804415.663 1846590.523 5450060.04 7332929.459 7578823.738 7755731.82 8170581.097 9134784.393 6854847.564 8750665.873 5848129.654 5487868.902 5714411.987 5768219.744 6768470.442 9131480.685 7635204.136 5965907.029 10740517.29 7775664.603 3728411.745 3739081.385 8255651.499 9662263.536 8840472.443 7223693.062 7992493.146 9829775.689 11264542.13 8290776.445 7949573.495 10096506.29 9258160.306 8483841.802 9363110.45 8405123.259 10640825.56 9425011.866 9267934.565 10171145.55 3436508.124 3158533.341 18016487.4 17713721.26 25479455.5 17608873.55 26710853.99 17572752.9 1094232.402 1198832.369 4030852.855 4006856.912 8430085.501 6301991.806 4699520.032 4184162.46 7161803.13 13128259.73 9368326.738 7128613.798 4375616.742 3737252.02 8729913.048 23639205.52 6367480.875 12496376.53 5802776.621 3270997.195 3107314.875 4618438.111 5405513.476 4243343.657 5994127.525 5984919.626 7699706.179 6078802.739 4054718.215 12206123.24 14407052.19 5578709.295 5910292.484 8008836.388 11974540.15 12897387.59 10285593.57 2044415.614 2260583.137 22728461.93 31485420.49 36581875.32 44032775 585.5071_251.9 - - - - - 585.5071 251.9 4 585.6573_24.2 0 0 0 0 1845169.572 499361.1254 755322.0043 812226.6115 784688.4004 718200.4095 614330.7781 865214.0417 0 730505.2672 837462.9737 1704805.373 0 1298362.74 2306320.124 754486.3061 399831.0868 745690.6707 252361.8037 1155753.902 596698.4075 1019143.876 674477.7119 952180.3186 1309524.157 598219.8654 423935.4253 509351.1953 640388.3774 708595.4611 562715.6284 405567.8229 563983.3832 2526039.124 437275.392 585193.4759 647915.2432 1708522.252 1035340.287 834310.2043 711922.2708 1442738.62 0 0 0 0 0 0 516507.019 1117311.04 1109428.319 583571.0523 1478060.901 993172.6267 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1062471.391 611335.7542 895567.5985 1122585.626 1238437.527 1025936.657 356675.8811 228447.8273 982145.4365 869687.678 745356.2776 1734716.058 1925597.887 672984.7179 818324.9084 499735.3181 805971.3499 734971.7571 512414.818 0 1983928.441 759257.9534 786458.7945 936372.2074 563652.483 741973.0134 1088439.177 0 907486.0104 476428.6198 684273.0043 1227907.819 1054096.912 702128.2372 867007.7613 568399.3457 0 366215.6316 0 324907.6753 585.6573_24.2 - - - - - 585.6573 24.2 4 585.7675_26.2 1126554.711 0 0 0 1024075.694 973417.2118 1687938.363 2178838.608 851242.2586 1262068.643 1494324.841 593101.6832 1472237.417 1229335.395 1392027.287 1294678.219 0 937250.0507 932489.7294 899238.9095 3008107.244 1413301.366 1097555.425 826539.3511 1123908.83 1125411.615 1800048.518 0 1505402.361 889957.982 1234926.05 1383329.812 1707792.877 1093491.364 1290625.485 955899.5161 1579723.29 1689739.116 1610975.714 1136325.471 1412136.309 1213970.049 1161270.868 1366592.982 1804812.307 833848.0035 0 0 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2209413.658 599003.2746 2029161.487 1506318.512 1760624.429 1666760.163 2164109.616 2149717.368 2591187.185 3015059.626 2002443.399 2068192.557 0 415758.517 2400197.555 1887739.569 711517.4073 578704.8945 1464946.47 1410703.623 1209656.324 2001531.97 1539115.563 2482844.822 1783892.704 2051810.293 2040643.972 2661141.394 1918354.108 2253996.499 345556.9744 0 0 0 413515.1532 0 2612454.925 2727924.791 1379753.481 2696744.375 2144689.553 2390013.847 1695745.047 2078277.769 1251454.931 1192005.328 1245210.778 1515651.534 1323396.23 1587974.178 884402.4484 1986567.476 1896532.579 2076132.006 1580077.423 2750261.555 2598434.458 138578.0275 195333.8748 1931007.416 2598524.404 1702808.878 878012.5948 1656802.795 893996.4697 2981367.624 1102571.405 1516767.54 2065254.099 2001046.914 2586965.127 2483399.228 2496831.659 2352966.928 2455043.483 154267.7301 188383.2457 0 1064207.025 588.786_25.3 - - - - - 588.786 25.3 4 588.8598_35.4 0 805871.7334 1432740.756 1667434.33 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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9086354.433 6230355.236 9199463.534 8644831.645 11258845.86 8050808.727 10732966.26 11676785.41 10551117.66 10411925.7 7414275.589 5980106.071 7991299.028 14160861.87 13907510.46 2232871.002 1854669.205 0 581370.9892 3302866.393 3641469.451 16076960.02 16226288.42 13075551.91 9287022.211 9956148.749 10869921.49 10226074.89 10661271.64 13624006.05 13333085.33 13540880.77 11676237.14 10333442.92 10711519.17 8532810.514 9609289.676 8873045.691 9066250.491 8126714.37 6905210.914 13307115.71 14606336.85 7082467.143 6230319.227 6233486.711 9209792.653 8209592.234 9006914.991 6765043.139 6579001.252 7233134.051 6067620.501 6545745.517 4113465.063 6516213.693 6293694.35 8532822.566 4950590.782 7427078.075 5391202.155 8528357.087 9335097.593 2264579.5 2180962.746 536849.4435 2366632.054 4658075.928 4456851.694 16106487.16 16367145.77 8053685.146 12104148.27 7064030.35 9719666.766 8935922.665 7436419.929 7671341.698 10470259.76 4690871.341 8692065.412 7591328.171 5896068.072 9075453.766 7603535.349 8078545.294 7039061.569 7826821.443 9464004.53 17632887.54 18794905.55 9581198.012 8930375.501 1938391.341 4949936.793 10207186.9 8303885.234 3699888.249 2441996.724 6646279.221 7255624.07 6041778.514 8101607.01 5954739.475 8957660.081 8315800.302 8321664.645 7410808.072 8410749.537 12304086.71 11497525.41 4924556.007 5040666.796 2225647.856 1924068.078 3366598.979 2903629.325 15268491.33 14795607.17 6173625.941 12317415.17 11557587.11 12067938.75 8594713.298 7313943.022 7498717.909 7486822.368 7661638.78 7496732.197 6305640.462 5191801.157 6731254.28 8071044.508 8117246.161 8366832.258 7538939.16 16306631.25 17045992.75 5561205.598 4008411.159 9378458.741 14387098.51 7389381.057 5837332.016 4352695.069 6967735.34 12059357.77 2774267.053 6827645.025 9678737.005 7539863.428 8208182.542 11970454.23 6827160.683 11960882.51 12578448.72 4199967.743 3991911.799 0 7666352.581 588.8934_27.1 C07461 Chlorothiazide 2M-H Unique InChIKey=JBMKAUGHUNFTOL-UHFFFAOYSA-N 588.8934 27.1 4 588.9825_207.8 0 0 0 0 0 0 127594.788 66584.59386 33513.94672 28928.55951 0 0 28914.39232 31498.15737 38353.0555 40207.48603 19947.6623 33953.31374 21042.21604 28997.73958 0 32467.96621 33097.76239 287731.9203 0 0 12930.48539 0 45775.37737 38046.34495 26792.07303 33744.6696 50284.22493 53151.33386 47223.37501 38123.62055 41525.77106 0 0 45672.7112 40223.67711 52681.60858 0 48810.83673 0 132274.3778 0 0 0 0 0 0 0 0 53914.38565 34570.23158 22332.17664 63798.81142 39210.98509 25182.25851 45970.26737 53594.69577 9874.772437 0 189480.6838 36834.60427 41319.88816 47213.73262 56613.6649 40547.49877 0 66928.33024 0 0 0 57162.03804 72494.90095 0 33810.09308 0 110524.5779 0 35757.98446 72347.89028 75312.89715 27790.82284 29648.58269 53764.4581 55634.17714 57748.62228 67115.01046 5479.328401 0 0 0 0 0 0 0 0 0 0 38298.28922 55086.05388 60639.32193 37332.02321 64206.24891 77059.17274 46828.66278 35682.64485 0 0 38910.53112 29072.00727 41852.31078 0 55496.83998 47689.60744 20556.17965 47544.25741 0 0 0 43755.53219 30128.7206 25779.15643 110600.9074 35777.46688 55418.75125 41323.07917 47679.43622 76403.83987 63285.15186 55336.50654 18219.64234 0 38137.84641 0 51102.87242 49481.05479 0 0 0 0 0 0 0 0 0 0 0 0 54206.27462 0 67927.94754 53868.10797 36888.58242 4558.457639 22061.61271 0 0 0 0 0 0 46258.45551 0 0 0 0 0 55827.46258 20879.70608 0 41383.79999 76865.76178 14815.40556 133087.3218 251177.1284 59113.17333 93322.1737 41618.53047 92516.60966 116464.535 42132.87395 0 0 0 0 0 68556.30296 588.9825_207.8 C20220 AM251;AM 251;AM-251 M+Cl Unique NA 588.9825 207.8 4 589.0701_204.1 116350.9274 252694.984 281685.0701 289090.8506 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213128.3845 177383.1142 255653.7964 483394.0752 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145353.7196 83068.56893 125424.4401 238074.9194 247262.0602 310690.3241 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 197117.296 228337.5313 344792.7282 91495.30062 216072.5088 237130.786 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 310609.0091 236654.0715 193287.602 133884.1464 589.0701_204.1 - - - - - 589.0701 204.1 4 589.3291_203.5 32891289.76 32895357.29 34979654.41 36028478.1 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 57896286.8 53277097.26 42719949.57 32619342.88 48086195.92 49200549.78 1394421.607 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 1285196.604 0 0 0 0 0 0 0 0 0 59487852.91 57402542.05 36331020.65 33992989.58 49755983.09 49405833.49 2305387.679 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 2271399.884 0 0 0 0 0 0 0 0 0 0 0 0 0 59170227.04 56134010.6 37146978.18 30725852.9 39221958.3 38765203.49 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 62233055.17 58725210.98 43525140.06 43597212.37 589.3291_203.5 - - - - - 589.3291 203.5 4 589.4448_245.6 1784304.273 1084322.857 2829312.975 2110179.323 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2095405.462 1121250.148 2247661.757 375059.8841 2156983.372 2482884.219 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2638631.845 0 0 0 0 1841578.452 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1377758.991 1700736.003 636135.1959 754013.7322 1603963.548 1831765.862 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1749972.752 1590035.812 889335.008 693459.5696 1885596.68 1637024.195 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 0 0 1766091.749 1015367.051 1313924.202 893188.9033 589.4448_245.6 C15886;C15900 34-Dihydroanhydrorhodovibrin;Spheroidene M+Na-2H;M+Na-2H Multiple NA;NA 589.4448 245.6 4;4 589.5138_283.2 8630677.909 3628952.593 2563430.858 1785338.501 0 0 0 0 0 0 0 0 1862144.48 1073343.948 0 0 0 0 0 1224071.609 0 0 0 1230549.975 2838404.562 2724021.145 0 1127548.522 740096.3163 0 0 1451384.016 0 1572377.201 1828015.85 0 0 0 0 0 0 2365235.297 0 0 3381359.298 3416420.389 13474328.19 7130613.502 2461005.219 616418.8547 2649061.009 3048414.141 0 0 0 1171694.19 0 1202650.585 0 0 0 0 2108569.641 0 0 2123578.176 2135774.216 4404487.833 0 0 0 0 1572832.888 1798115.418 0 0 0 3966070.075 0 1911449.817 0 2370159.78 0 0 0 0 0 0 0 0 0 3451119.95 2956539.132 2219460.444 14428251.44 8287401.495 0 3608470.874 1253666.895 2816853.414 0 0 0 0 0 1027987.261 923005.115 0 0 2736680.752 0 954819.8332 1784160.772 0 0 2072046.824 2369456.205 2360922.985 0 1657150.474 0 0 1627191.684 2234573.922 2031339.523 0 2658206.682 0 0 0 3706788.063 0 3100195.537 0 3221736.502 3785530.259 1360109.765 2785643.373 1543728.671 0 0 2378655.549 8513990.761 13218016.5 5246237.597 1308983.086 1943947.429 3013618.999 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5202587.322 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1605486.032 2047750.966 1799446.555 0 6705107.689 6798723.929 2921366.916 4905368.393 589.5138_283.2 - - - - - 589.5138 283.2 4 589.5655_24.9 1942627.576 0 646396.665 614584.7772 1597415.033 3650617.366 4215629.383 5200411.56 1890790.349 4371094.874 3528862.123 3318384.44 3483558.601 6706094.974 5808846.755 4362377.153 3797339.584 4690790.097 3860443.48 7470374.678 6387035.924 5634173.907 2225707.188 5437324.461 4502200.08 5171052.965 3526950.658 4372960.477 7137563.235 2390017.341 5528494.953 5920554.604 5438745.529 6387367.769 6142233.112 2830397.091 3006434.008 5319003.631 3856731.602 5077737.111 5262532.699 5255329.735 5244224.893 5548868.844 2617325.908 0 665369.3063 2709374.495 483090.2357 0 0 0 1570935.077 1405123.847 5242124.266 5785266.9 3461664.49 4844109.274 4097271.945 3334060.674 4530466.569 6239121.889 7574955.161 5134425.709 5331093.379 5638386.759 4846819.687 4497788.931 2811962.346 3966670.15 3333358.591 6282122.744 2569835.369 1309080.878 6594046.622 3983163.686 5287811.924 4401566.184 5215850.718 4950481.071 6233307.448 5628353.626 5171652.374 5272208.57 5641884.016 2677810.656 5422838.315 5724854.459 4334215.737 5622402.175 4778580.218 5187087.368 1927438.915 2697895.306 0 0 0 0 0 0 3252367.269 1447699.284 5653956.2 3546673.125 3816037.806 6155904.802 7323339.691 7049667.349 7954835.92 0 3451121.775 4005415.923 4211212.48 5846737.537 2530315.525 4572019.842 5361954.28 4549672.799 5269052.336 5891607.122 4839428.13 1503005.85 4771685.006 5658658.731 5042716.578 4407464.404 4086408.15 4704023.758 5561126.113 2156347.5 3769614.645 4683331.514 6050242.594 3899596.872 5399292.284 3512215.992 4256380.896 5017119.702 5600049.131 5402253.994 2649980.65 3517641.937 0 0 0 0 0 0 3896002.605 1786304.485 6753972.988 2242520.519 4580903.853 4149145.7 2283527.45 2886368.579 5193227.724 4778300.675 4337983.616 4935604.365 5613476.252 5636926.073 4716984.326 3351041.258 2812956.535 3313219.388 2999336.705 2435880.593 2649139.151 5886870.725 3382608.504 4350835.575 3385775.818 2997920.476 5494098.729 3342134.55 5015145.935 3187906.678 11119698.16 5011118.933 3359317.237 6140606.437 6522966.764 5832279.865 6595251.469 4591829.299 7634557.938 0 1543170.563 906831.8919 4081160.885 589.5655_24.9 - - - - - 589.5655 24.9 4 589.6765_24.2 388215.8454 0 0 0 1434659.284 714231.9167 1275143.536 2593847.633 776945.7594 2152224.534 972492.2066 717464.2684 780815.3658 1213115.791 1042360.766 478820.4134 2790200.44 2311897.407 1310386.076 1467948.82 1045377.59 1258201.452 779457.686 1691631.471 988043.4352 698798.1863 936561.2657 1251307.534 1584338.592 1262162.062 1037976.011 1484956.104 670219.6359 1366837.727 866113.9698 1081279.386 3147522.747 1444153.828 3928626.4 1583411.278 1171330.676 1178080.831 1375191.847 1153624.854 1235365.336 1147708.245 0 0 0 2360309.513 0 0 830377.3146 1531733.693 3659136.719 1053428.144 875107.7444 2124636.737 1496050.714 982880.4541 1350954.536 1932709.612 1205385.568 2379143.378 953779.7867 1240666.249 1639280.642 794140.1121 3331217.687 1033905.449 969434.1609 2306022.683 954228.5737 555751.8249 1627109.001 1530861.035 1047254.814 937837.3622 1072928.049 1495660.266 1045431.408 1049077.613 1120224.496 1304630.411 3902537.019 1040931.991 957639.5987 1392036.634 912828.6485 1382460.484 755682.6745 952891.9357 674613.5561 1055956.483 0 0 1306158.475 0 0 0 1876869.221 805693.7026 1960541.817 1194850.034 724117.0706 3333255.285 1794254.472 2818336.401 2770462.11 486596.0641 644122.8243 0 1857470.357 1870792.084 1015893.582 1334453.842 1043668.161 1618360.701 1736932.84 677026.3001 613809.1625 992072.3048 1476615.521 1114844.514 0 1809102.529 1670562.205 1645670.555 506066.0155 0 2206609.21 1246998.927 536001.0698 1318075.07 2584260.442 1700525.756 1424303.786 1916197.44 1129314.904 1763963.983 1040671.243 1057894.288 0 0 0 1370614.088 0 0 1552295.497 1363812.141 1482111.654 1699336.791 1414853.38 958097.0234 1484236.831 1135931.861 1715750.888 515950.295 0 1459154.219 1789129.673 1214403.343 1653526.248 1019225.955 745186.272 1980285.232 2639807.792 902707.7266 987351.6071 881484.6571 0 347440.2937 1621552.541 1453467.024 1042420.747 1499104.792 1686121.5 2344652.679 1934380.85 2211709.866 1463542.572 562970.2571 1332580.866 958829.5195 3518375.966 999010.2746 1493792.953 0 0 0 331292.8101 589.6765_24.2 - - - - - 589.6765 24.2 4 589.7734_157.6 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 64316.51238 0 0 163203.1481 117758.8673 95581.67937 0 0 0 0 0 0 0 0 0 0 0 66379.49029 143521.7074 0 0 108829.9972 0 0 0 85754.642 0 187057.909 0 0 0 0 0 0 0 218480.2553 0 0 176334.1078 116634.5794 0 0 0 0 0 47957.93959 167940.6295 27845.34342 0 0 0 0 84100.25943 0 154625.6882 0 121189.5827 0 0 135608.8529 0 0 0 89051.93529 0 242572.907 0 0 173453.0973 0 0 0 0 0 123481.2521 182500.5523 0 0 0 237537.1104 225400.2316 0 0 0 180242.2837 0 287860.2831 0 0 0 0 0 54829.5182 0 0 0 0 0 0 0 0 0 284169.5996 0 0 0 0 0 0 0 99021.42833 134702.5973 78601.48437 0 0 0 281675.8262 0 0 0 80118.83736 0 298084.6439 98111.43831 0 0 123894.8402 296622.6495 0 231898.9506 0 199102.0529 0 0 0 0 224575.7981 0 0 0 0 589.7734_157.6 C07607 Gonadotropin-releasing hormone I;Gonadorelin;Gonadoliberin I;GnRH-I M-2H Unique InChIKey=XLXSAKCOAKORKW-UHFFFAOYSA-N 589.7734 157.6 4 589.7852_26.3 595182.2193 0 0 0 211076.8113 245880.2904 494884.0993 1871992.822 257072.868 330032.5198 904339.7832 293857.0139 1558581.129 380144.6568 156703.7244 1118754.125 1535561.464 137085.6701 1315010.395 390492.0058 807621.5384 487182.0293 211786.5776 942518.0625 411010.3204 295267.6098 322357.7303 1337134.503 341813.512 1908560.369 353334.3978 344733.4785 705318.2933 258036.1559 1312571.132 173859.4681 696524.9986 525856.5336 337505.9971 375597.731 489509.3479 669720.3838 677307.6871 223916.1032 364509.5722 622116.6522 0 0 0 0 0 0 454287.6049 805380.1864 423798.4543 509549.1394 492553.1257 413615.5401 284653.1841 351929.4798 731236.097 704024.5159 637001.2828 860996.0085 1504708.19 955060.2096 261608.9732 645491.9427 286062.9879 550430.185 794971.1484 786402.9371 822256.1994 373582.6625 1129957.517 2016251.468 126991.0753 745758.6275 608758.6754 553220.4047 719183.7846 502774.4075 542562.3858 496373.5553 250302.7873 1411412.973 372275.7164 602184.761 614268.9104 554888.9855 447649.2003 700606.5375 150826.311 250917.4847 0 512371.6042 0 0 0 0 680910.5477 615545.6538 626524.2094 503763.7181 453826.8124 570468.8131 575745.6494 590438.9715 514220.0491 473077.8705 547452.5639 508356.9708 475043.5572 662753.9251 505052.1791 512477.3273 542165.4234 479181.0143 437387.0415 524947.3581 795541.2602 704773.7129 529098.1887 530067.22 488933.0436 610380.6288 545205.5949 524974.5436 807201.6456 0 459295.9203 488799.1989 442278.4576 536894.5065 573302.4626 479143.7439 516843.011 543005.7622 561470.414 568224.6943 565750.3757 570277.4185 0 1148014.039 0 0 0 0 641512.0693 588326.9606 2758098.935 715233.9578 456050.0752 661494.9378 549340.2818 507812.3547 409427.7706 362332.1529 387665.0008 428095.7021 437726.0504 957260.7217 745774.8554 457646.3028 382406.216 349703.9408 496330.1768 560786.8166 674346.641 377621.3866 492256.6015 495421.7625 554422.4572 430350.8431 375064.404 401751.3641 480918.9222 475064.4821 564827.9601 417032.8912 588281.3632 398823.823 468466.3561 485330.9453 477934.2238 512464.8877 490629.8686 0 0 0 1786290.147 589.7852_26.3 - - - - - 589.7852 26.3 4 589.8985_26.9 697476.3889 0 0 32750.95252 242398.5393 447551.2399 1083266.822 94008.27124 2540028.483 140862.2187 766432.9638 106388.5118 747347.5612 107567.9188 691580.4006 1366706.658 1937880.459 2725023.95 1960123.772 2189903.989 1397809.396 295775.4768 210147.2792 169096.5326 142909.2988 202492.6499 1262802.624 826286.1704 693350.5582 144364.5813 1435553.039 697491.0464 571502.838 1283357.967 859662.6571 592416.5047 136756.2803 770250.9866 169916.5686 170763.8257 114650.9047 849077.3087 110698.6085 2146075.642 196990.3208 232569.362 304814.7184 0 0 0 0 0 1971901.887 650137.7025 1562307.166 200216.0606 937752.7975 275310.0978 2792938.984 223506.5368 424680.4437 355509.6043 857272.9804 265106.6439 790535.1168 455477.5542 587939.4478 298142.4964 2110291.469 250206.3977 248640.5508 1226204.707 323940.0492 580446.6607 190803.7636 3367171.058 853881.5595 906462.4302 225771.476 300708.704 411075.4643 839130.2634 193275.6611 394048.1887 273492.9444 1174802.713 512508.2147 166018.9215 769891.6854 253215.713 169081.7541 851521.5617 1686448.065 1355410.283 0 0 0 0 0 0 85500.03752 1241253.721 0 1718428.234 445771.3466 0 1406885.064 0 0 0 0 0 0 0 0 0 2635297.645 1711642.506 0 1063978.527 155718.1388 146843.6529 2190935.331 0 0 0 0 3066024.355 0 0 0 0 1472429.839 0 0 0 0 1997980.279 0 0 0 603396.7374 676552.3131 499486.6035 0 0 0 0 447787.3276 443954.1238 0 328794.2839 252310.6031 592995.0912 130715.0674 179153.991 1105118.734 525781.2916 2338499.416 1138471.925 2473933.087 0 328912.6956 143476.5969 161952.2376 239964.1557 2202591.029 689500.6042 579602.6028 663553.4861 161522.1938 1606475.465 439871.6997 198934.2975 1554418.787 716920.1734 1545261.76 295901.4877 0 1399116.108 1837620.607 143710.8553 2018230.895 300764.9159 145775.1513 302497.4881 332739.0598 520508.5524 392302.6958 0 1630476.271 589.8985_26.9 C05696 3-Phosphoadenylylselenate;3-Phosphoadenosine-5-phosphoselenate M+Cl Unique InChIKey=AZRLZPIFEZUZLW-KQYNXXCUSA-N 589.8985 26.9 4 590.2243_57.1 0 453730.494 104297.0591 63464.70213 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106644.6267 262405.8726 295519.5327 234531.2311 219113.7662 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357139.5852 0 0 0 0 0 0 185916.5446 0 268428.3368 300203.5334 175080.3498 182323.657 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 193122.5668 238779.2126 489252.5445 855823.0702 385007.7367 335958.6654 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132547.8538 98883.98633 483465.5392 0 590.2243_57.1 - - - - - 590.2243 57.1 4 590.3332_203.6 8077711.033 5714705.827 5874883.823 7667460.44 0 0 0 0 0 0 747646.2074 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6062678.086 5686613.938 4611712.369 3586941.053 5258878.431 5191302.804 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8899137.467 7208261.851 3832193.087 2223800.367 5225518.147 3510591.476 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 8534881.114 7483655.592 6465110.71 4087012.631 8359459.514 6806698.146 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 5348596.49 7649485.831 3685006.841 4683788.89 590.3332_203.6 - - - - - 590.3332 203.6 4 590.3449_214.6 30976701.62 33339292.12 30254767.48 29993020.23 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 36126388.2 32829734.21 31283939.82 24774847.32 27192455.69 28074658.88 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 40493875.65 36765595.44 25419785.77 26602544.28 30534116.89 29740344.52 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 40679676.24 35448068.52 24173589.48 28001609.26 27921396.62 28774340.04 3287333.229 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 30745801.52 46182308 28724417.15 24220338.99 590.3449_214.6 - - - - - 590.3449 214.6 4 590.518_283.7 6221845.238 0 0 0 0 0 0 0 0 0 0 0 284355.0991 0 0 0 0 182747.2034 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4015551.623 2588046.362 0 0 0 389436.7393 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1310902.593 0 0 0 0 0 0 0 0 0 0 735216.189 683723.1713 0 0 0 0 4057198.397 6093565.437 0 0 341272.0565 0 0 0 0 0 0 577891.3384 429777.3603 0 615708.5835 0 0 0 0 0 0 0 0 0 0 0 570287.4557 0 0 704352.7683 0 0 0 0 0 0 837575.0281 0 0 0 0 0 0 0 0 0 0 0 6042707.385 6836595.479 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 0 0 1542640.036 0 0 590.518_283.7 - - - - - 590.518 283.7 4 590.5387_28.8 2486333.044 9231271.073 9642652.698 8368306.375 0 0 1766472.371 0 0 0 0 0 0 0 0 0 0 1671571.395 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 6067976.081 2805320.946 7324911.725 12611359.97 10152287.8 11218885.08 0 0 2120849.743 0 1843716.4 0 0 0 0 0 0 0 0 0 0 0 0 1275327.135 0 1186096.842 0 0 0 0 0 949583.1292 0 0 0 0 0 0 0 0 0 0 1563436.262 0 0 0 0 0 11365927.7 12285361.1 12609494.23 14010062.74 6334803.2 9878975.392 0 0 0 0 0 0 0 0 0 0 2299131.455 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 9902986.024 8355549.097 10734672.97 10260075.03 7045359.925 7788542.522 0 252324.8167 0 0 1127890.545 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240123.31 0 0 0 0 0 0 0 0 0 7574063.599 7020664.844 14031772.83 0 590.5387_28.8 - - - - - 590.5387 28.8 4 590.566_24.5 11932431 0 0 0 0 6723057.848 15487011.3 15044608.36 7340766.158 16151881.13 14535395.14 9227390.273 9984841.296 14854965.94 12902456.6 14620338.42 11677099.47 11144617.25 12488990.82 16056884.04 10544013.13 14087004.77 5527954.515 14536241.22 6198399.454 6906521.733 8071744.111 8510355.783 14652403.17 12282780.36 13127429.91 15443409.77 12740255.64 13263107.43 17414120.39 7545997.67 12024943.42 13157902.25 13079043.13 12134763.84 14172447.4 14885683.26 15018470.47 14373485.69 0 6292720.318 0 3305925.195 0 0 0 0 7150507.942 5183717.737 14706468.86 12444620.89 15500100.42 14748341.32 14032671.86 9637669.981 10665359.89 13861777.98 14234081.22 12026538.99 11487521.32 11103428.62 13540746.6 7025402.445 10833897.21 14808085.77 10613823.33 18183221.04 12207047.54 3558531.574 13017084.75 11958263.57 12856144.58 10671099.5 12847143.38 14166031.18 16404285.07 12627920.03 11452924.09 15831810.7 13259969.14 10942970.74 14256458.48 13473948.02 15536699.6 15004597.1 13823295.57 13318547.37 8484985.124 12416030.69 0 0 0 0 0 0 5760118.241 4931048.176 12331284.26 12875028.33 8688836.358 14239566.47 15702416.95 16499452.1 17135159.32 1694885.887 11633612.12 10071908.38 12206300.48 11711300.43 8189911.53 12125235.84 14652216.03 11525722.52 11291877.55 14210546.39 9348713.196 10102897.89 10567440.15 14796162.42 10554019.47 12062501.38 11850506.9 12951335.67 13453773.61 8319369.857 16617098.37 13559273.24 12868688.65 12887205.8 15720361.71 14351273.25 16041395.81 14176845.78 16157893.02 14853209.64 8209023.71 11647293.57 0 0 0 0 0 0 10817849.35 4183144.495 13672116.99 8205710.716 9287405.531 14269082.15 12183032.68 14328890.6 14595069.16 9563810.273 9839857.492 13784866.24 15467202.84 17677379.77 11210894.31 11559154.23 8971643.821 13698367.42 14610635.97 4693923.586 9613086.897 15182471.89 11144000.9 13623082.27 8958200.807 13312242 11155622.2 15293258.02 15408565.38 11355373.36 21076963.71 8907196.448 9388139.199 14861506.51 15906717.6 7418526.882 16762138.08 13961869.29 12442243.97 0 2154046.559 0 11252229.52 590.566_24.5 - - - - - 590.566 24.5 4 590.6733_24.1 16467910.57 494669.1823 5293141.386 5223803.48 30870788.15 30834545.81 30392309.57 30058855.77 30692666.56 35901593.43 30389021.18 24393370.45 19990812.21 33420698.06 25341958.49 30462370.14 18682897.08 21533084.62 30666121.02 26737101.93 28488645.09 42334329.63 19878490.85 33015542.61 32538506.55 29561957.4 25107418.84 24357128.73 35692157.73 32772416.6 33942306.38 32042239.03 29057627.93 32696880.36 39139618.37 26656740.78 29224928.88 34827788.15 30319418.42 30331993.11 42329746.55 35777279.98 32654994.9 34687421.15 30078803.99 29272978.13 5950168.867 5377291.999 2390504.507 800109.6673 4948545.15 4296786.635 19694655.47 19515463.37 33219608.71 26340903.44 31393510.2 30219473.89 33728315.28 25952521.81 26675044.55 31089422.66 36337649.73 34889997.48 34826617.34 29837048.02 29856017.74 26566757.92 29722819.42 33848971.16 31678841.58 39284380.45 22695943.85 19510908.35 34288507.96 35629082.95 30306696.25 25907669.14 29809869.25 29774724.91 35393364.08 35758949.09 31526912.66 36481371.94 32275286.41 25728823.09 32073306.43 36192258.05 33330723.4 36947106.83 30528550.29 30041322.67 27577756.91 27409671.86 3813324.704 3282189.442 645522.5321 2934341.92 6567669.789 6984463.515 21402540.01 20093840.05 34462435.85 29213152.64 27795650.19 36418326.49 36032756.16 44668272.88 43424195.3 23782900.53 28660414.19 23817393.95 38671890.8 28280422.9 25040135.43 29290219.74 33755415.58 32637364.75 30879059.98 32665304.22 21216955.66 19875164.87 32172271 29733206.97 21008348.02 26938227.68 31290974.99 32826682.36 34982592.25 19300674.9 37305338.51 26256930.25 28836250.48 30602961.78 39271385.84 31968149.59 32261292.77 31139137.53 36037958.55 36010814.05 24675470.92 23845396.41 6442059.748 6014446.47 3213109.64 3920302.667 8286505.38 8672866.871 24646768.45 20369882.16 36169764.91 26613633.41 23419307.87 26785867.67 31789172.47 36118995.42 35165320.42 27716233.76 22507680.47 31964250 47060107.07 43141219.48 35020215.81 31999218.79 30226514.84 30196076.58 26327805.36 18471445.72 18574551.02 34216708.29 23245935.94 27838865.79 19328005.21 27415825.43 31675537.48 37304656.61 30990761.14 24890870.49 44236523.52 26877780.29 28784209.37 32779306.97 34259945.61 30316795.24 40607504.1 29257574.47 26179852.6 8442012.761 8057038.656 4115781.434 24453265.19 590.6733_24.1 - - - - - 590.6733 24.1 4 590.7537_34.9 0 6828629.565 6179925.343 6147437.235 0 554930.7362 451646.3852 0 0 1084130.078 0 0 3007058.77 343944.7705 763466.6487 0 0 828569.5043 382443.5046 790802.1101 0 536354.9959 0 907789.6651 398457.2576 300647.2039 0 0 0 2079195.533 819218.8664 453175.9683 0 0 0 0 243090.4384 0 0 1102666.118 0 402131.7859 0 892848.9361 0 0 6341004.297 5984121.436 5536222.318 8613998.545 4900993.182 6738262.736 1299193.745 1497675.031 0 0 0 0 0 0 0 284419.9864 446589.1413 0 366113.075 700401.5382 343589.6544 550542.7429 0 947087.8911 1169620.936 527044.8624 0 0 407555.3272 0 503938.625 0 595692.7127 0 1444981.066 0 1337953.601 395890.9243 789680.5402 812814.489 934739.2968 0 0 280175.9299 941164.3121 0 0 443182.7414 4347623.5 6669415.293 6502799.858 6304410.377 7153515.136 6323987.258 0 0 457422.8656 1005590.258 0 0 783874.7098 589589.356 0 0 0 0 0 630289.6125 992709.4105 0 0 0 429831.5565 402436.6787 1158104.907 0 213624.6964 842711.3016 1078681.55 0 675360.9776 320647.0972 0 934142.8024 0 780565.002 291318.9905 0 586355.2435 0 365228.9892 0 478670.2882 346940.2957 0 0 6563911.088 6142423.68 6200388.444 6924057.936 6526588.112 6996244.497 0 0 704976.7394 0 0 1738846.408 0 0 1630127.482 0 1506988.761 0 799663.5996 0 461049.9407 634413.5581 331902.4867 457693.4929 564489.0591 564184.7584 769838.1477 974977.0014 0 703780.1449 374109.3684 439422.4911 669429.2389 420005.4176 506581.3609 439709.009 0 342301.2258 0 382916.6368 656490.2292 1275125.131 935577.962 0 755129.6738 6319845.489 6720116.009 6886277.457 251687.2744 590.7537_34.9 C08973 Rotundioside B M-2H Unique NA 590.7537 34.9 4 590.7859_26.2 3408174.056 0 0 0 0 162672.9353 375780.388 0 326161.1099 327119.129 0 574839.3764 0 2258011.489 1232871.317 0 0 0 951861.2671 2294051.145 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2162712.685 0 0 475548.8385 2163655.058 1708447.416 0 946198.1236 1729687.543 0 577013.4176 912525.3061 692866.5356 1106063.945 464478.7143 1448117.668 657989.9624 1193158.635 669883.2795 0 0 0 0 0 0 550515.3405 501177.8988 1036401.981 552640.5181 422380.4465 369395.0622 409725.4178 1011114.296 975766.7577 2414956.332 731914.6348 600195.0952 717452.3685 1162551.205 0 1112244.301 661190.4565 793337.0688 0 389540.5961 624861.6334 1662244.77 0 525588.3389 589114.8514 2754713.915 0 775285.7915 0 623078.7687 650828.4878 0 2446600.088 750667.2716 778669.9967 2105810.293 596907.6543 679186.4399 649453.2338 0 0 0 803220.3086 590.7859_26.2 - - - - - 590.7859 26.2 4 590.8506_41.7 0 0 0 0 0 0 0 0 426868.021 338867.266 0 0 0 0 0 378236.6468 0 0 0 0 0 407321.8164 0 0 0 0 382178.4997 0 0 0 490004.3934 0 0 0 294746.1081 536119.644 392747.6179 1395322.245 396671.4668 0 518555.1597 0 0 0 0 0 0 311437.3556 0 0 0 94219.15734 0 0 0 0 0 648056.4897 0 0 0 393674.5795 824618.6818 757535.34 0 589383.297 0 434424.8969 381433.6488 0 383021.6256 0 0 0 125659.3983 712711.7258 413800.7633 0 0 563260.3049 0 0 0 438273.7657 0 0 1007335.668 707547.6639 556968.9346 931433.1863 0 0 0 0 0 35657.8096 0 0 0 0 0 0 457294.2168 0 966326.8511 1009065.169 994302.2341 551756.3353 0 83432.3866 0 0 351897.839 0 366930.2932 386834.3137 0 0 1095945.552 0 0 0 860596.5685 0 0 702500.8787 362966.8581 286240.6249 872720.4573 0 449445.9566 420407.4685 608474.4835 428681.7195 0 743541.2231 0 529300.8629 122264.1678 714950.437 0 0 0 0 0 0 224861.9485 308074.4117 0 0 0 0 331476.2176 0 0 540108.492 0 0 0 457865.8509 0 396874.0889 0 283155.8734 292753.648 0 202220.4138 0 0 442090.6562 0 556655.2147 341530.8476 0 0 0 0 551287.0765 821033.2065 373668.672 0 649231.4828 421831.7665 435501.9277 499776.3641 0 0 336293.4622 560980.7942 0 0 590.8506_41.7 - - - - - 590.8506 41.7 4 590.859_35.6 0 656099.1794 1320902.08 1458069.827 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 939577.3727 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1693852.382 3229085.058 905836.0466 1129075.227 2462546.369 3132994.486 0 0 0 0 0 0 0 0 0 0 0 0 0 517838.6231 0 0 934053.6621 0 1038750.03 0 0 0 2008905.33 646499.2574 508959.4603 0 0 1109901.127 0 0 0 0 0 0 1017544.755 674767.9552 500203.2429 2495156.672 0 0 0 0 1204386.311 1657808.78 1673932.761 1060884.981 3835635.883 3491288.516 0 0 775792.0176 0 0 534148.4189 572739.5452 451933.4656 0 0 0 0 946168.191 0 1283963.397 440337.7001 0 0 826252.4158 0 0 0 1281684.479 0 0 0 1026977.448 983048.4934 0 0 633190.653 1766787.905 2259805.754 1030629.532 0 674393.2663 0 513616.5338 2095212.47 540033.8055 0 1282179.153 1876360.956 3379721.867 1184103.551 777569.5695 3037821.88 3099185.424 0 0 0 0 0 0 0 963304.2074 0 0 0 0 0 2127787.81 0 1414080.509 741289.0047 0 0 0 0 778309.5383 0 1408372.889 882256.3629 0 0 0 0 0 1618382.728 0 0 0 633887.0592 0 1001279.464 0 0 2257289.658 3394272.47 1610584.882 0 590.859_35.6 - - - - - 590.859 35.6 4 591.0072_162 0 0 0 0 0 0 150447.1504 86964.88765 93629.66234 42273.4292 57767.0434 73505.14621 81787.48177 11875.09288 42766.94801 0 32503.72485 45734.1163 24784.54572 70409.29971 27317.99272 65872.25718 72479.50513 58204.54934 0 34121.28572 99700.24643 0 5619.439233 29689.45656 17577.80866 8547.625589 19303.61063 17016.92303 7515.172134 4809.144934 36425.38273 12560.87208 29585.75706 72075.30414 21754.55219 9110.782019 30014.93675 33608.08672 17871.49777 22221.19995 80903.38673 68346.66359 31630.22684 0 0 26161.2206 29684.47299 0 43614.24818 106696.2035 41883.37821 67740.44518 78023.94308 64413.44682 65464.21804 78137.91421 34481.64567 27141.69187 23399.28471 26104.76761 103821.3616 37313.34893 88076.83583 43628.62771 112382.5107 42502.76337 0 0 45395.18023 51410.61907 40102.97874 34016.17479 36420.22003 38227.78085 42994.86302 30764.80213 20542.55041 57002.12792 71384.85847 37019.8999 25814.51403 35492.47373 5410.220027 0 242411.3208 0 0 0 0 0 0 26956.80497 16791.54571 0 20774.58579 20499.7562 19970.34763 18801.59866 0 19012.7835 161017.5915 80322.9244 15280.88704 21267.10933 16261.2331 27938.95912 65210.1902 10324.19083 0 17854.70226 0 12565.49842 31158.44305 68899.23494 18765.43688 17574.2676 62593.88487 33792.46765 22753.3588 20182.25571 24051.56697 0 0 15366.95209 162676.6943 15348.69039 67220.96639 0 59080.76722 25001.1755 39305.69376 42107.50905 34681.686 25003.70683 0 0 33253.65702 51479.5595 44498.52644 25485.72819 31189.87161 0 0 0 31462.2365 25189.30827 23594.11132 23127.17235 46257.23726 23755.51274 23765.60032 25611.62905 26814.38001 52305.91063 26581.7835 0 25385.62827 139894.6973 25173.01294 35124.22519 23862.98435 0 0 126304.7754 22239.07657 27357.16988 29604.95623 35262.34756 21395.21097 34226.3328 197686.8809 33818.85242 33892.27842 24903.94591 25201.33578 25163.50733 26056.06493 23588.29155 31505.01176 0 0 0 0 28711.04068 25483.88526 591.0072_162 - - - - - 591.0072 162 4 591.2768_272.7 11748091.52 6072771.898 0 0 5014248.198 10582722.32 10976387.98 16076250.99 14426292.7 12567026.52 16426121.2 12382042.59 15200032.55 10856158.52 12886950.95 14189719.28 15899002.55 15294747.42 12431428.5 17841192.2 21735189.65 18692642.42 17900320.66 13875372.77 18759426.93 12271716.65 20689296.24 19894668.46 20083926.78 22520995.83 21868890.38 22248339.45 23381476.72 23264866.21 20483534.14 23189087.61 18822792.14 19725013.35 17442161.87 20994321.48 21785136.91 23252235.4 21308541.51 19887462.95 23752000.7 31457629.29 13564232.3 12521670.38 0 0 0 0 0 0 5907531.241 11849728.38 9058125.602 7203993.392 13462516.4 11685814.03 16898025.45 17170466.25 23541113.8 8208346.787 6848903.943 20994426.99 8105177.482 11861350.09 16862229.24 14388652.47 30645046.37 21457955.58 14490979.6 21420107.82 20728864.64 19723962.06 25887621.87 25100891.08 22638722.46 21731366.39 18745610.09 24430144.36 35759631.84 24273231.02 34130445.71 25217305.44 18881991.2 29670741.19 27607753.29 34673721.85 24885358.41 40255925.83 20655249.6 17954620.52 9233755.819 3780179.959 0 0 0 0 0 0 7649341.18 13899208.39 16911595.82 17927641.97 13792050.44 21655578.15 30966728.34 17406552.73 15105750.94 17143492.99 28408768.24 30143811.86 23953842.46 16872484.02 19294757.72 25108875.04 24805031.21 24937313.11 13237012.97 16852537.67 20099221.23 22225853.18 12058926.45 11717753.92 11659806.13 30539361.95 38578512.5 34534107.01 32827954.33 28116788.84 19343215.5 12278171.43 20731818.72 29439298.42 18183106.96 27962290.97 27154612.73 26842993.4 22793305 20613413.18 11868367.46 11286846.01 10652425.69 1874670.518 1142752.312 530879.7254 2070996.316 1211602.639 8609708.26 5119381.874 12746295.58 16570932.36 17876221.89 16863258.15 20142579.07 15666476.56 17202973.76 20186140.76 23505133.88 18163628.91 21530990.78 13684468.55 25140474.76 14884379.75 18614523.42 15675512 15246979.12 25442846.73 21788378.22 47131574.53 28801326.07 28440073.82 29072675.2 46086804.77 20825667.25 41334468.05 17244506.25 32454115.46 31271603.64 29735969.3 31971844.9 22131651.97 14855619.51 17963122.49 15896044.01 13558743.85 3406085.547 11889226.18 6546223.905 591.2768_272.7 - - - - - 591.2768 272.7 4 591.3348_204.2 648429.1849 0 947546.5205 994174.7943 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1286291.181 1222885.06 1089403.948 937653.4106 1313379.37 1438421.235 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 1774782.913 1624752.223 924918.2656 630509.6373 1298154.202 1194392.851 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 1591453.837 1510922.92 888765.8861 1301221.634 928949.0279 1404794.481 617243.0883 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1801786.304 1442366.144 1036898.166 1308001.142 591.3348_204.2 C16887 Gambieric acid C M-2H Unique NA 591.3348 204.2 4 591.3466_218.6 20299403.68 20616813.5 18078255.66 18375681.68 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 23088859.43 23365798.66 22290167.65 19197136.88 21294676.71 21695907.96 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 26896540.1 25296785.75 20828739.81 18774273.74 21709471.4 18400245.57 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 24787973.55 23244375.94 21862711.58 16752052.48 18672716.57 18171712.69 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 22468811.44 23994689.46 22099999.5 20686903.46 591.3466_218.6 - - - - - 591.3466 218.6 4 591.3854_203.1 10256079.83 7956793.576 3249272.01 3338133.738 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 3079838.921 3504850.055 5691189.715 4774816.443 5828521.858 6233715.491 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 7559445.226 5713502.535 2437792.444 4061523.98 4911571.362 2184990.922 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 0 0 0 5407262.769 5207726.852 7707946.415 7927539.388 3560581.765 6684683.056 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 3923455.758 3665702.182 7790794.496 2948832.205 591.3854_203.1 C11993 10-Deoxymethynolide 2M-H Unique NA 591.3854 203.1 4 591.4106_252.6 0 0 0 0 0 0 0 0 327121.4424 33039.48553 63541.43753 108486.05 72934.54544 575947.407 171192.8644 0 24815.71129 52542.20688 36919.28958 1158593.177 132073.4887 0 581884.9175 143095.6719 106321.0474 121854.0904 43403.09754 474379.5018 290151.9981 63242.36354 0 47185.28427 164616.8316 0 74423.41679 100764.6039 28530.28491 35288.69339 1417798.655 0 396077.4237 88899.81466 54133.12011 172997.2636 167787.0435 170194.5684 0 0 0 0 0 0 0 0 0 0 642720.8684 1510530.728 33445.31158 0 29457.09566 173601.8204 126366.8076 1619010.433 84051.44316 186785.154 124412.2809 187680.7087 94841.38426 124153.0353 717988.8958 66637.54529 115872.4528 119080.6172 209387.436 45322.92689 44258.63108 174501.31 40468.55288 164076.396 45612.72645 60668.41516 219851.2369 99444.15115 441215.9696 41301.14792 58800.9209 93705.1015 270380.5207 98227.31708 422152.6215 90304.81758 208691.6393 177397.4538 0 0 0 0 0 0 0 0 0 0 0 77892.48772 12295.25572 63603.53721 478795.5995 119547.1102 25326.35568 12731.19472 811883.8871 338261.9995 0 51733.9757 261379.3546 27446.18748 25953.95335 358871.0999 75935.83131 57690.11891 32283.99994 773592.4639 861494.2755 49740.87035 217059.3731 64699.90205 110389.012 94579.10268 41371.37273 533715.2228 535167.3872 348360.7701 47011.78604 96781.97049 501492.4276 42299.97589 99375.15576 93446.2889 111805.9344 112103.8019 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 93365.48963 51218.2922 319877.358 0 28620.41487 292034.0407 127375.0923 119699.9474 156532.7797 0 50970.11239 75215.80536 55818.71039 24592.89888 197339.4376 1305986.164 416842.0693 41502.78986 0 0 132262.7602 564419.4895 0 0 81844.66347 926915.341 307406.6912 150973.0605 122356.4543 166814.6726 0 0 0 0 591.4106_252.6 - - - - - 591.4106 252.6 4 591.4593_261 21249527.62 22789659.28 14935773.81 10501732.4 1576968.377 1583048.975 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 27311082.68 17303497.47 17203440.48 8931703.534 11692852.91 24158907.58 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 21117354.11 28048831.34 8367100.688 10134999.04 21747511.2 21569148.45 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 19964191.16 22047680.71 11368176.87 10055873.34 18983235.36 18023731.65 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 23427618.62 17372515.27 9575863.505 27869294.45 591.4593_261 C15895 34-Dihydrospheroidene;Methoxyneurosporene M+Na-2H Unique NA 591.4593 261 4 591.4598_174.4 0 1751028.509 539445.4687 346430.9829 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106696.4289 0 0 0 0 0 0 523056.3986 280325.2285 1250033.511 780291.8005 363707.7116 1060134.356 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 0 0 0 0 0 0 0 0 0 0 0 668815.225 717584.2639 673351.0256 1033533.608 518130.8023 761701.0418 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284160.7556 389047.6532 902305.4004 1090978.458 708296.1191 637940.7763 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 620351.9406 535666.4174 1138249.878 0 591.4598_174.4 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 591.4598 174.4 2;2;2;2;2;2;2 591.5641_24.3 5606111.396 764397.5096 5328630.687 8772743.016 3432836.022 3790417.889 10171273.12 9689263.416 4267258.372 8930756.057 8838809.485 5449342.886 5324132.706 10721213.13 9138413.777 12371672.49 6018645.838 8348472.334 8698677.749 7731257.076 8472627.316 8263587.673 4243715.673 7539450.422 7825330.719 5416096.271 8318269.795 5502719.397 10149652.29 6904209.895 9783535.53 7936833.576 8781298.75 10266897.34 9357673.874 3634588.349 4649112.053 8872024.037 7240972.509 8897320.269 11656562.3 9429618.162 7957875.669 9053071.255 2330362.739 3168901.358 1510856.333 1066286.302 0 0 0 0 354068.2586 3157262.779 6399463.491 6495491.381 8214359.805 9459588.536 10042692.58 7774795.028 7654559.099 9141169.191 11322645.64 7877931.279 10518380.95 8977460.425 6471432.591 9260449.203 6199711.955 6728094.227 7606495.937 7972277.811 4027712.649 2337719.815 8026809.521 11665662.76 9876844.304 6872494.181 8679197.374 7060417.789 10080636.38 7686539.719 8652822.215 6581010.181 10459172.49 4217277.202 9204358.976 7060751.1 9797172.645 8631946.882 9141552.519 8934495.757 4445066.65 4904541.838 0 0 0 0 1036609.48 0 4557628.024 3660098.665 5541966.408 8797684.592 6201865.732 11088489.01 9445577.326 12291188.91 10536927.58 3160511.603 8279244.622 4788607.912 7880310.474 8351960.262 6810769.287 7004552.694 11242698.28 6109841.818 9661913.771 7074052.981 4421697.37 5050894.909 10841286.28 11091278.73 8309542.428 8144004.611 9531976.232 9769438.535 5650191.187 4665069.73 8775211.382 5393394.755 7046790.514 11817075.82 8438264.474 9600356.041 9718770.473 8282194.641 9483615.377 12078251.39 3648682.208 3359499.235 914924.4317 312340.4073 0 541481.9612 0 1688489.442 4709064.431 3327912.894 8165557.887 5133604.278 6432609.535 3579037.759 7654796.205 7933380.089 9187894.696 4165052.622 6464856.837 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99770.75749 216682.3957 130746.0712 115817.3664 109134.7318 0 113854.5823 127564.8669 163200.2647 0 0 0 203492.5206 217941.3961 122132.2337 189353.1742 137335.3208 208594.4009 128556.1068 109776.8814 121182.0832 98308.00793 0 0 0 0 0 0 0 220887.6751 157537.0499 0 166763.0637 158414.6977 117458.9503 143704.5943 114115.9413 176553.329 0 0 242922.5099 120703.1375 173357.3433 0 0 0 0 130879.7061 120877.6305 112969.1251 0 0 89737.02659 0 0 0 141253.0544 0 192766.3179 242002.0162 0 98124.09195 0 0 0 121910.7671 123764.1935 0 0 0 0 0 592.7689_108.9 - - - - - 592.7689 108.9 4 592.7704_168.1 0 0 0 0 0 0 109709.545 127437.2478 0 0 0 123699.417 223270.5266 0 243253.987 0 0 129463.6023 224849.7889 360349.3754 0 138689.3608 299805.7707 0 322197.6146 0 132395.1593 50880.432 204830.1436 0 129893.2981 143315.3454 0 263286.1578 128837.6731 78065.73175 0 0 116287.0788 134845.5267 101658.4042 206358.4918 0 0 131550.497 159775.4168 0 0 0 0 0 0 65480.04829 103127.6542 162252.9588 124954.1185 146918.2791 133620.4296 209369.5747 239113.9471 162137.5189 205637.8319 124479.6408 0 0 166981.594 178582.8188 127214.0021 147314.7371 166390.2089 115641.6372 186059.0224 231829.9804 170312.2319 163004.2967 96014.40162 185365.4045 203509.5303 188194.6613 172521.7328 165870.7291 198095.8373 119637.0331 175082.445 179904.5083 174956.2437 158598.9912 170725.5656 133397.3761 194047.3684 173496.6133 612574.6269 173120.4552 169734.0539 0 0 0 0 0 0 127635.2406 120913.805 0 92785.26521 215392.2326 108966.5526 118644.553 223867.7064 137213.1961 0 129843.9961 397780.6089 134488.5045 110783.7962 214502.4821 175979.1933 0 0 136576.4475 146033.0487 196635.96 158145.3574 208338.3369 290775.9681 0 115289.614 147366.5006 213246.6824 0 0 0 249983.0661 265915.1439 173551.2056 190040.2127 132543.9473 0 160476.37 131894.5577 136009.0442 147128.8486 0 0 0 0 0 0 0 100738.4177 122700.9472 0 111093.1449 131782.186 119742.0234 142369.4909 145448.0499 133394.167 0 0 320893.6217 153364.3924 0 0 0 0 0 130234.4567 155886.9401 160947.4293 0 0 159003.4813 0 0 0 136013.0922 0 137773.9899 416049.0219 0 146897.2265 0 0 0 184847.3812 141179.8309 0 0 0 0 0 592.7704_168.1 - - - - - 592.7704 168.1 4 592.8045_25.7 1208677.879 0 0 0 468864.5919 481099.4158 359551.8862 1827815.796 544408.663 697869.4267 1348664.282 1019170.741 345322.2321 629108.8198 2326977.807 2572274.816 2746791.222 1545597.361 1747098.936 910997.4839 2306662.127 687002.288 514181.6042 682256.7558 541094.7455 629184.6095 543889.9956 1516836.919 822773.3969 345220.9864 403652.2141 486647.1035 1772946.972 1323085.849 603479.1852 374193.4659 998650.8341 642044.2642 519650.8988 391935.7684 468921.2895 619414.3961 2391638.251 847315.6523 563133.6277 480449.4181 0 0 0 0 0 0 394571.0317 532222.0192 1207010.85 3251694.179 1474610.604 737001.6847 966280.7261 1698651.112 1199269.844 604672.0878 1200431.612 947176.7837 1001604.465 572139.0603 979459.4759 1229694.413 1022343.521 668873.428 392505.7644 659608.3729 501270.3358 559377.2424 421374.5513 2339971.684 1216848.856 852724.5231 839648.0231 512843.9419 363059.6194 553029.8291 1040394.996 533599.7455 1613383.693 432507.4259 621924.9584 725274.7041 551700.5833 1064141.603 837979.4141 2871911.541 1032288.183 798969.3982 0 0 0 0 0 0 576831.2463 581448.3337 970418.6779 724639.8164 828070.1584 527913.0203 654590.5118 569564.2364 750708.896 648102.6841 2596074.398 2185453.688 549839.3518 2395137.055 540715.1614 915686.0907 1020289.349 711937.6155 629941.4371 843239.9787 542465.6219 570345.4274 739529.4023 1236275.479 3491851.384 2959836.706 555822.4563 881240.3635 995579.5068 2987293.9 710142.4581 1086222.272 843266.3448 491321.5917 685636.2627 700304.6242 798482.3293 587136.6397 670242.7069 577814.5777 645546.6753 574169.773 0 0 0 0 0 0 500354.7258 446217.2892 1014605.29 463258.9328 537594.0453 554451.044 713045.5476 646799.9015 445249.8427 1152062.601 3108667.653 762035.812 666105.7733 975271.2588 755134.1248 1076011.764 759834.0372 850479.1959 2125201.662 449181.3063 521422.095 806311.0354 3643210.155 845440.2504 786339.1229 2113199.352 1233553.481 616947.1561 2151865.015 837510.6028 619949.3823 1432779.186 726127.0223 870688.5091 757925.5221 731635.7262 517529.4224 644122.5495 678355.9577 0 0 0 749261.1738 592.8045_25.7 - - - - - 592.8045 25.7 4 592.8548_35.9 0 1108985.758 818248.2895 547932.0097 0 467543.2755 0 365131.1475 0 0 0 0 0 0 0 805535.1876 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 601196.8543 851444.6555 502931.4996 378907.8465 1136280.612 820384.2373 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 482603.794 0 0 374618.5331 0 0 0 0 0 0 593633.2122 0 0 453925.5572 0 0 0 0 0 0 421670.2667 0 0 514180.0658 713372.8366 481127.1621 0 971489.0149 914192.1025 0 0 0 0 0 0 0 0 0 0 0 0 583980.5335 0 0 0 0 0 0 0 0 0 690359.3745 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 992260.6535 0 0 0 520791.294 784209.8452 387009.7627 450870.623 854769.0802 837673.5632 0 0 0 0 526239.0779 0 0 0 0 0 0 0 0 0 339416.5177 0 0 0 0 0 0 696318.7694 0 0 624332.6043 0 0 0 0 734931.3464 0 0 0 0 0 0 0 0 0 704477.9206 939678.0847 442379.2954 0 592.8548_35.9 - - - - - 592.8548 35.9 4 592.8804_26.7 2099282.408 0 0 0 2202478.951 1972984.174 1834536.808 1057815.164 2405941.239 1573456.665 1072974.886 1736898.365 1757645.494 1542399.661 1401707.119 685798.164 1179023.598 1535225.428 1426992.183 2136130.793 1325332.56 1882972.597 2518733.891 2569827.158 2127937.846 1904265.786 2406092.987 1832500.54 2093399.34 1705847.454 1779028.339 1621826.01 1748678.428 1853673.027 1572758.276 2088742.443 2061101.076 3248752.518 2603311.552 2114576.179 2415479.898 1806452.964 1987453.631 2134438.642 3148761.545 2476802.96 0 0 0 0 0 0 2123522.052 2713761.467 3219172.829 1602664.923 2320584.888 1837203.369 1674424.254 2685660.503 2367998.714 2702694.316 2986944.302 2104300.366 1994889.535 2138501.168 1591790.535 2136425.651 1523453.186 2382832.091 1118005.499 2041645.742 2059099.182 2210661.818 1801693.075 1305509.543 1341053.579 1618150.893 1668055.554 1968138.985 1624590.667 1410312.383 1650225.205 1869865.301 1481855.978 3125834.87 1384278.321 1486214.491 1725709.123 1210028.582 1540997.084 1124155.592 2116021.904 2048121.053 0 0 0 0 207766.3731 0 2276995.596 2321904.513 1794408.396 1928504.868 2880036.337 2241097.643 2308932.647 1578605.723 1346351.521 2440364.463 1432882.657 1570933.363 1911085.371 1147231.779 1960034.023 1564769.433 1604853.022 1405666.213 1621315.925 2123427.207 2737995.313 2845142.435 2292641.923 2761255.169 792285.7105 1001084.345 2443460.155 2006001.115 1471826.099 2174002.931 1597860.75 1454377.972 1874154.344 2071531.901 2165236.116 1987162.22 1315638.941 2037228.663 2230966.143 1809474.256 2424589.884 2613325.936 0 323508.3263 0 0 0 0 2293155.305 2505438.674 1340357.834 1967615.995 1829180.246 2033556.484 1804827.605 1893462.276 2196346.779 2171810.288 1770043.788 1847502.676 1826099.888 1496281.227 1361670.126 1886333.729 1935809.339 1779057.828 1334072.012 2500994.207 2541383.062 1354912.454 692636.7746 2610561.404 2287685.535 1864634.686 1712986.517 1257171.977 1474264.971 2754762.544 1073604.428 1737860.542 2990143.04 2095909.837 2021450.338 3576371.252 2090714.095 2435665.598 2640610.85 0 0 0 1580598.443 592.8804_26.7 - - - - - 592.8804 26.7 4 593.0238_206.7 64367.6441 0 0 0 0 57856.3007 238990.9916 149434.9647 205221.0117 159122.2822 173261.2046 101699.4527 148109.2704 107073.4267 93445.09472 72564.80016 90782.99853 100831.7495 106319.3759 74630.08035 80534.74534 147370.248 150297.2201 169170.2817 297562.1799 60725.22549 167679.4628 0 107540.0591 134767.6055 119129.9742 103239.6776 96498.68118 104630.3697 114839.3611 147939.0736 106957.8958 123675.3188 138721.9577 150400.7283 156964.0137 113353.4264 67125.64038 77057.16968 60534.55245 56091.96456 0 0 0 0 0 0 0 0 225222.2546 360224.0527 116283.1477 246816.1385 226522.1135 248311.6704 420386.7798 313903.3474 124867.1623 0 0 147686.2802 0 0 84411.00723 0 127209.5982 300402.3433 0 0 197878.7948 152596.3279 238231.2561 0 0 228515.2883 0 0 0 459043.6976 188366.3095 0 195369.7548 221811.2098 398966.8757 454188.3169 430425.543 359670.8751 0 0 0 0 0 0 0 0 0 0 256633.5408 277793.1384 246805.846 188285.6506 237730.2551 290583.9905 186816.5308 176026.7124 78423.04696 71254.41329 75567.69632 140051.8369 153067.9642 203870.8308 165347.7518 163608.0983 180411.697 152606.7349 0 0 259236.1561 223478.9279 294853.0321 97848.83901 169607.1315 157426.5057 114122.3036 167562.8734 125639.3083 208945.8796 232870.8195 192035.9999 285495.7201 0 146661.605 159578.062 0 240944.1137 0 0 0 0 0 0 0 0 0 0 157661.0882 147229.9876 140117.4742 158353.2234 108088.8247 140679.6052 218572.6507 154280.978 45980.12457 127266.4638 82395.59302 135139.2274 183501.5359 317725.2342 278857.9957 322595.083 330857.4931 0 0 249572.9849 80582.49168 77154.77434 248004.8775 213551.1913 0 357368.836 76506.95041 384001.3941 631487.3469 74549.92888 86616.1531 227347.0212 258946.4735 0 0 0 0 0 0 0 0 593.0238_206.7 - - - - - 593.0238 206.7 4 593.0252_68.6 147097.9406 0 0 0 0 17400.25625 65929.84725 24942.61666 24926.94382 70461.84609 75272.23382 38635.00117 40018.71741 23752.26414 21931.07963 28682.54913 18843.33339 21191.12547 27799.18845 24724.17639 28361.05991 26113.37813 56454.63332 40277.90708 25075.83584 26675.83733 26275.98389 0 38383.45202 18066.15623 31246.62646 41444.55442 36474.49959 26354.34811 25066.23622 25274.48914 40188.18004 39904.10974 39448.42179 67700.48683 55555.20796 41632.04082 39146.32772 34359.44925 47235.67039 28300.32764 0 0 0 0 0 0 623263.4332 0 0 0 0 0 0 544525.5729 161281.9731 68804.32527 0 0 0 0 84679.70291 25945.47809 0 130986.5524 0 0 0 0 0 40178.62268 0 101991.1756 106392.9099 0 126458.3868 94704.88296 0 0 0 161165.1616 422689.7453 190306.2092 208834.8125 231913.1114 0 0 0 0 0 0 0 0 0 0 0 0 65121.42272 0 0 0 0 0 0 0 0 80101.16527 13629.25335 18291.6413 0 25110.68722 33439.84903 10228.07776 26960.263 85922.06759 0 0 0 0 0 6925.552959 58011.48346 0 15515.75993 8648.653368 18728.74017 38527.19422 132319.3033 10496.71144 828870.7548 25697.53293 328451.2326 274726.52 175611.3157 66376.05837 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131912.1023 106961.2968 0 0 0 0 0 0 0 0 34365.95193 44390.99735 47999.74995 278906.0379 23920.04865 143074.4435 0 159654.0582 0 149157.8555 100409.9301 72738.43103 78102.76756 117511.5668 11899.41353 0 0 0 98490.63733 0 401434.4545 593.0252_68.6 - - - - - 593.0252 68.6 4 593.1277_59 0 0 0 0 0 0 0 0 49779.62601 0 0 0 0 0 0 0 0 0 0 0 0 0 70890.74251 391022.622 0 0 97244.46736 0 88455.02261 366536.9156 189641.3139 128232.6169 126514.2996 158340.7758 214951.8197 336062.0789 103327.3865 0 54560.68571 0 97527.09602 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167507.7918 0 0 87713.81333 111974.9541 190840.9901 104132.6246 41593.58548 270759.4442 40011.32929 0 0 0 417499.1904 151396.7221 0 0 124457.7216 344547.0184 193215.1002 0 259857.1183 0 197757.9174 0 234397.6725 215000.1551 106441.7751 240197.948 158619.2136 304675.9767 229096.7514 168216.178 219411.6015 95782.23123 0 0 0 0 0 0 0 0 0 0 75919.09335 215204.92 92436.77463 96476.39045 235679.7112 299464.3882 326107.4475 0 88101.40689 0 171667.1909 229136.0413 352364.633 0 83139.62897 94138.93483 235344.9276 197537.5507 0 0 169988.8305 209418.083 109178.4912 0 111108.1773 219439.3766 307293.5635 140464.094 121824.7417 221339.551 235658.1327 222094.7973 0 205024.9612 0 0 108034.1978 143652.6297 0 0 0 0 0 0 0 0 0 0 116678.3598 83266.56554 75037.94653 0 98586.45593 0 151414.7921 259530.4589 320974.6353 118451.8772 142608.6703 0 340543.1516 424624.4733 605486.0031 129404.6498 0 0 0 103563.9802 0 109690.431 106654.6092 0 120438.4483 0 96754.94701 213256.5143 0 0 0 102414.957 0 0 0 0 0 0 0 0 0 593.1277_59 C17140 Tribuloside M-H Unique NA 593.1277 59 3 593.1571_211.2 0 0 0 0 78421.82499 159431.4892 49960.25215 73226.34785 88877.36812 83862.51543 120133.2508 95816.74465 113433.3179 74514.2787 91970.90236 117986.272 71392.85745 83484.2779 106484.3252 74446.00362 73981.54075 96853.05137 130120.3244 57800.98795 122302.988 110416.7133 91665.10694 80091.67958 118065.766 0 303762.2831 117550.9783 92770.65036 87270.17915 122037.9012 114088.342 64614.39214 90222.99621 83904.50621 61777.29012 65308.20158 266029.4032 90687.13854 96691.17853 147853.2537 73419.95418 0 0 0 459615.7637 0 0 0 0 203170.4546 95497.21237 73764.98452 72046.73907 60857.68537 59437.15199 82137.32059 140620.7978 0 124149.7397 92031.10088 55526.98262 55635.42412 136907.8062 66097.01612 99978.70776 96299.47861 100846.4907 75602.96745 74647.32678 87366.10842 108777.7812 169321.5213 92477.92 113086.8245 68625.3095 92811.27719 88861.06982 87735.11073 82859.2598 75594.4327 124071.5463 99801.98829 0 68664.97097 105224.063 105063.911 85891.85633 105517.0057 70093.28603 0 0 0 0 0 0 0 0 0 80340.19554 91859.69125 77801.41612 69611.4778 0 66259.03685 89586.01567 69994.66942 94492.16372 72176.81077 120668.3611 83388.88966 70160.89902 93896.7595 100164.695 94641.98624 80349.2626 150326.3132 122890.6567 97039.14667 126527.415 113520.0564 144664.1443 62534.63017 102211.6938 79100.16586 55366.03245 165802.937 73416.84044 119327.7302 151107.3765 99423.78591 151640.6065 58672.05863 104456.8729 78228.43191 78774.6149 160196.8976 68239.11209 0 0 0 0 0 0 0 0 0 160667.7942 135057.9654 78463.86423 55082.60307 90764.92457 0 135197.6954 107538.034 51452.83465 48571.5052 105588.6969 186309.5155 139263.862 79880.66701 109666.3356 98041.44012 149690.6127 109158.8105 165586.3369 145735.2665 83285.12365 111140.2694 63232.3739 79266.22202 128858.2199 73649.94695 34670.08867 191236.5475 92610.55398 97948.28677 78577.43789 141411.8957 62975.85803 222503.0332 117202.5792 85418.473 0 0 0 0 593.1571_211.2 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 593.1571 211.2 3;3;3;3;3;3;3;3 593.2494_75.5 0 9086369.031 27056499.39 27178297.27 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 26939850.33 25687458.37 8787279.3 5177677.918 26976707.61 24203709.72 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 25832612.57 27208660.72 5216728.054 6471729.159 26215212.48 21844762.6 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 26746763.22 24530280 6955981.921 4412255.737 27321698.25 24515531.51 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 24441136.71 24719056.59 4544573.193 0 593.2494_75.5 - - - - - 593.2494 75.5 4 593.2717_248 5777848.121 4181254.583 0 5381670.077 3970233.258 3501654.176 5045053.901 4702202.988 4948357.816 6988906.35 4875818.734 4447696.413 8282666.073 5774434.807 5904671.199 5108443.22 7487597.297 7409167.646 6454640.344 7565008.626 6542512.868 7354219.898 5386494.102 6475421.852 5614348.458 5467350.894 5030100.557 7398092.811 6927540.436 20020734.7 6036944.234 6291076.385 6293288.894 7829852.533 5797042.107 19717299.53 6671255.344 11191201.62 8138865.3 9747171.898 14276929.8 9229342.751 6912987.046 7209522.776 6226332.14 5511157.62 6147743.643 5845497.938 0 198588.4943 754979.1074 0 224581.2827 0 1665837.373 3851474.618 1156095.731 3839209.177 5354048.47 4805173.566 3282120.539 3755716.364 4522024.149 4475766.15 7066237.998 4439174.341 3238590.448 3871263.828 7378578.832 6173630.064 12198551.75 8747540.509 4487807.068 2976895.272 9188679.596 11595428.8 12116801.21 7238670.823 9729830.662 10060827.53 11284382.87 13288144.78 11158291.12 14845651.36 12885958.34 10392178.96 16821735.18 13008337.1 13284911.42 13775142.84 10289664.44 11482428.35 7115352.005 11284185.02 2781455.157 1017150.562 1356726.568 0 0 0 0 0 2738111.594 9830637.646 10524980.8 7917214.803 8590680.623 10985037.12 8560458.408 5361000.237 7883635.872 8255959.337 11778328.53 8738326.844 9053873.445 7217326.037 9928923.285 10301575.76 7694367.66 10532037.15 2649976.594 10237163.87 7279935.965 10776918.17 7565232.374 10224270.53 8953639.251 11271661.36 17336072.38 11987547.25 11621899.42 6062311.725 13419281.06 13235766.89 8366563.403 8228035.793 11030060.33 10460448.5 16814378.94 7976195.938 13430157.3 14235671.74 0 4866605.197 0 0 0 0 0 0 3966390.057 4949703.802 8591210.742 5510236.795 7288701.577 8420254.215 8574768.93 6411755.944 9261155.962 7185970.024 10141218.62 4362877.615 8825813.954 9302022.342 5807643.774 8073416.515 11998756.42 6222270.052 11447063.94 11407323.54 9371121.569 17621330.55 12142340.36 11297436.48 11540114.16 15577044.09 11071600.66 14111770.06 6902889.31 12884735.38 13142884.73 18260718.48 11586767.74 8333886.762 11274475.58 6603255.648 8366261.083 3237014.204 756954.1432 5574424.849 514996.3406 593.2717_248 - - - - - 593.2717 248 4 593.3644_176.1 269221.5818 1895292.741 329560.5304 183419.8131 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 201294.286 0 0 0 0 0 66585.05936 0 0 0 0 0 0 0 0 0 0 358910.8107 332004.1528 258426.7004 0 276199.1326 336103.9152 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198479.6645 211964.2379 114159.774 323329.5025 410800.6079 404558.9877 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 427064.6364 241121.3027 407611.0069 305555.7853 305624.2266 197678.1699 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278085.0063 493945.9436 510094.1934 0 593.3644_176.1 - - - - - 593.3644 176.1 4 593.3949_202.9 1101134.038 2945544.734 822765.3924 759751.173 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 980548.5214 1124357.1 1506184.184 2580393.752 814798.9088 981099.1394 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1307355.457 1317397.443 810730.7266 702414.2546 592061.8065 506302.0181 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 995244.8893 2593464.711 1137635.416 1190096.927 627190.3833 752326.3534 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1110672.192 1098880.577 1690127.902 2603395.908 593.3949_202.9 - - - - - 593.3949 202.9 4 593.4754_269.8 48252259.98 57258673.01 49761044.4 49321458.41 0 2575611.529 0 0 0 0 0 0 0 0 0 0 2191005.562 0 0 0 0 0 2476658.98 2017276.939 2742479.331 1978397.222 0 0 0 0 0 0 0 1893301.182 0 2013094.54 0 0 0 0 0 0 0 0 0 2051478.152 68250555.71 62024163.58 52485166.83 22423475.22 49107226.45 51921669.56 0 0 0 0 0 0 0 0 0 0 494561.5496 0 0 0 0 0 0 0 0 0 370960.1542 277330.073 2624442.277 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238821.3176 0 64706862.38 67241812.22 28996568.55 35202345.97 56151414.74 53925404.1 0 0 0 274859.7381 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234166.5862 0 0 0 0 0 0 0 0 0 0 57230755.19 56031742.06 38247355.04 25969961.07 41250447.99 39149069.32 0 0 0 0 3610165.538 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 48081034.63 50501169.97 34580759.18 67837990.53 593.4754_269.8 - - - - - 593.4754 269.8 4 593.5604_27.3 0 0 0 0 1297994.863 0 5191695.306 3563516.142 1776463.087 3011198.58 1713071.398 0 946945.2975 1657328.691 1719837.426 2604936.967 952142.8346 1534770.878 3555330.095 1816608.912 2127996.01 3220985.21 908433.3312 2189635.423 1630735.288 0 1219215.862 1348136.823 3955446.835 1948699.211 6534737.513 3470553.38 2380855.878 5769297.936 6084063.778 1814748.73 1989417.905 1463201.354 3419945.471 2519995.027 3110586.736 2121173.483 4672332.323 3382031.01 5049798.076 1110818.653 0 0 0 0 0 0 1920218.038 994482.9743 3744808.291 1586120.424 749322.4603 1999161.86 2016623.459 1799999.947 1290033.338 1716118.683 5785291.957 2662646.965 2482419.082 1908250.73 4253331.277 503634.6966 1716416.248 1453203.742 1310500.577 4287250.885 1490561.918 1943920.996 1718959.36 2715270.523 2125757.464 1036901.328 4267343.652 4433484.966 3491955.692 4412857.106 2986399.669 4457361.175 5673229.268 1700672.947 1762374.595 4121864.138 3005811.224 3213340.466 3000422.305 1057349.229 0 617524.211 0 0 0 0 0 0 747142.4927 1154322.494 2251728.726 1532691.665 1664515.921 4967167.468 2539176.288 6341643.061 4882576.788 635704.3002 2901079.636 960863.3173 3916244.251 1023415.945 699181.9025 1535042.472 5769257.752 971654.5882 2675871.92 2439406.086 855359.5535 570237.7996 2882415.036 3531691.239 2209223.799 1008172.763 3595522.029 2699700.33 2908381.468 1502976.5 6531559.021 1714208.73 1324043.374 4228270.201 2456301.257 2919784.06 3231221.654 2978009.772 5243896.14 2036944.268 2571420.453 3620955.918 0 0 0 0 0 0 1176059.316 2189426.737 3644605.613 1777607.153 1250366.689 1917141.086 3275064.491 3625974.91 4433918.654 754209.0589 1247660.273 2032927.455 6400829.443 6595984.982 1342604.414 2269973.253 1422747.238 3274016.891 1403687.033 1503706.737 1264854.482 3920285.641 1090091.708 1868234.587 911854.025 2345921.545 1371560.728 4380355.082 1977205.014 1745031.729 3686960.994 1912650.927 757697.7342 4020646.057 4075452.02 2828266.609 7854793.116 1268630.869 1082149.698 0 0 0 0 593.5604_27.3 - - - - - 593.5604 27.3 4 593.6926_24.5 1837570.292 0 0 0 1347238.613 602137.9717 563388.2606 1635004.496 563886.9865 1292031.464 2073995.444 306349.062 1892402.105 502259.9687 1253640.939 2334632.187 890693.2883 1282805.293 2225286.92 591665.2444 894247.1626 482348.9182 523765.9085 378338.7257 727441.9517 1535685.169 1208912.719 1159707.206 881729.4008 469214.8552 524705.7355 443389.3806 315895.9163 777167.7672 541305.2976 820848.6629 1868744.15 1420605.07 493968.9735 808766.3172 395274.734 745512.1092 1656384.333 903270.4839 1214592.509 1059661.109 0 0 0 0 0 1407047.985 1301866.077 734029.3782 1128917.992 1233387.128 638430.7536 2991836.8 713215.0134 553584.0468 888710.9734 911243.3388 863656.4242 958938.0953 773264.6769 760408.4997 876454.3489 902910.5429 734008.1683 777477.0794 872240.4527 736294.9523 1940230.122 1304880.569 1193532.56 690607.3678 771073.7854 716416.8097 825310.447 682877.7093 815034.4074 793687.4056 632644.3387 835741.2291 753578.6182 1188674.899 743448.0605 829226.5086 805296.0831 652849.2927 745106.3149 795455.2943 795861.2694 3667667.658 0 0 0 0 0 0 457156.1163 722901.2251 585641.0525 728267.1549 1105257.624 693012.451 690755.9134 1074195.383 995832.8696 305016.3973 839120.0926 1176444.162 788219.1602 914817.5938 493841.5377 476821.6176 1267338.021 3219125.616 520996.4459 847879.6996 1592824.35 1172041.337 580625.7266 2237087.801 0 343260.9502 969221.6087 635084.6554 1434623.407 0 1124008.176 1768577.878 1613409.87 565722.9474 1143396.996 1058999.871 771276.1195 723569.4846 645745.5494 863516.635 993017.4778 1722666.504 0 0 0 0 0 0 1397760.28 2148590.894 580299.2487 676217.2517 302824.5269 860453.5498 814050.4997 575498.8086 437520.0772 680688.5482 487540.611 1230470.748 699145.8662 778646.9318 825570.0081 831565.7861 972865.8752 1485153.052 211515.0495 1185562.773 815670.4225 2362915.968 1646835.278 639025.062 434761.0494 735013.2273 2409895.793 674604.0356 2979842.936 1128834.52 742599.264 841934.3239 1304011.632 1944964.532 647820.6238 540129.806 693692.814 688673.1168 1109634.308 0 0 0 1161945.949 593.6926_24.5 - - - - - 593.6926 24.5 4 593.8003_27.3 4082721.299 2055273.82 1252109.348 833805.3901 960249.8731 850170.6121 2508081.975 705880.0001 960165.2731 1004460.295 897316.0038 489337.3152 1968571.414 660761.3482 490931.7001 738839.0269 978395.9661 695324.9281 930550.794 873475.069 268432.4421 2238172.95 1037124.035 990481.7696 723943.7301 1031855.244 842251.9694 370758.5999 1796132.994 709806.9863 1452859.488 2034525.666 559899.4214 1855191.939 1741361.806 589804.3063 561184.2842 934657.9621 1245931.513 924498.6392 916364.0224 1512769.313 1833656.354 1542638.406 1412408.479 1233290.319 1106362.233 1718785.804 1727822.143 1615053.448 1454453.305 2260113.162 808862.3367 833780.5646 724361.2869 622146.7292 960881.5229 865212.8818 2286022.108 516806.385 592499.6185 1518248.832 656301.8452 2466044.148 1977497.746 1910065.28 1681094.601 858425.5076 1991595.134 1379813.966 808634.5194 255184.1357 875792.7429 744976.3536 1063127.908 2265075.605 680963.7788 1450027.621 989380.2146 834749.7451 544124.3516 1088930.603 2544358.237 637738.5694 520177.6972 0 1736230.679 347731.0584 643065.4724 808675.6797 995535.1088 2628921.745 1423411.293 520185.3549 5339250.704 1695981.213 2395923.343 2228060.293 840415.3834 800064.7123 1060213.568 898997.3172 1455077.31 747363.7198 1090037.514 663704.2038 892491.5905 981492.8023 1007266.296 2351994.654 0 450465.6387 945614.3288 623530.879 1111534.957 1041608.186 1558619.979 994127.0032 306630.5787 708386.6993 1171482.708 1132880.747 726062.7366 1248095.999 1881193.481 3626930.347 1098155.964 791566.8163 1675640.653 0 961954.6288 1093047.075 397977.7124 950365.7058 2240661.908 795403.8885 1377537.808 688831.6059 703777.5754 713588.3354 758183.7244 657902.2223 5798583.164 1159819.839 1298225.156 1057179.254 544927.0862 743518.7717 1398177.309 1542439.776 932710.9953 1535064.875 1181977.692 1554159.984 680863.8584 591391.7604 891065.0263 864268.0872 700395.8728 493499.4883 632469.3527 2613398.788 1263348.297 531525.9923 925113.8928 1186906.123 690237.3257 1343741.363 1595587.251 1596790.24 0 1114897.238 1445951.949 479645.7425 1746975.422 1429231.825 441511.2619 1207398.929 300499.3404 4700930.857 583378.9979 513352.9331 828298.1373 702935.5721 2222879.722 1009568.829 873507.0837 2654152.201 836743.8058 827536.8024 3842940.163 593.8003_27.3 - - - - - 593.8003 27.3 4 594.1405_19.7 0 0 0 0 354095.3812 569997.6148 50891.88882 0 0 50405.20548 82310.27721 41225.23822 319326.8634 34630.62835 0 37874.6583 0 0 76427.27699 0 0 60229.42839 0 0 399760.9428 333639.1379 0 64401.99744 0 50076.77026 0 37777.11889 132282.8905 0 90687.62807 27498.65069 0 0 0 13053.58295 0 425942.614 58665.53159 40107.92772 361431.7862 330335.1877 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160693.1349 0 0 131706.6245 0 0 0 0 0 0 0 0 65493.59842 0 0 22645.70114 0 0 133534.192 0 98948.43658 292052.075 229453.1663 0 0 0 0 0 0 0 0 51234.78401 0 0 0 0 0 0 145696.8611 134157.5338 0 77229.85431 0 0 0 0 0 0 0 0 0 0 0 327710.8482 39630.05064 0 0 0 291619.6126 46665.06119 0 55041.26986 0 0 0 0 0 0 0 378843.9948 212204.6691 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 35579.2134 211425.0597 144303.5891 327109.3287 0 0 86534.20607 0 0 0 197409.0534 0 0 0 153488.2701 0 305159.4977 118170.9381 0 17962.79021 169147.0522 0 94105.44664 0 0 164040.3664 342200.962 357222.1906 0 0 0 0 594.1405_19.7 C12095;C16297 Cyanidin 3-O-(6-O-p-coumaroyl)glucoside;Pelargonidin 3-O-(6-caffeoyl-beta-D-glucoside) M-H;M-H Multiple NA;NA 594.1405 19.7 3;3 594.253_75.6 0 3085422.944 8901767.005 8107475.164 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 8738922.021 7750482.05 2957004.565 1548737.261 8703921.987 8814664.91 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 7823300.108 7570637.259 1559152.525 1015195.25 7140728.296 6137898.919 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 7583472.005 7845256.924 1140054.723 1452450.262 8531802.591 8180376.706 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7460920.947 6605295.752 1122189.853 0 594.253_75.6 C03183 Z-Gly-Pro-Leu-Gly-Pro;Carbobenzoxyglycyl-prolyl-leucyl-glycyl-proline;N-(Phenylmethoxy)carbonylglycyl-L-prolyl-L-leucylglycyl-L-proline M+Na-2H Unique NA 594.253 75.6 4 594.2755_289 0 0 0 0 0 0 264211.8275 280666.3897 346622.2244 384543.8242 316127.3724 551301.6841 466891.2212 451110.8304 321496.1231 321115.2272 515572.0466 559245.4656 779619.1438 432262.2717 477403.5162 817881.8121 512421.3271 593618.7947 415059.6762 372717.2208 511142.5014 254352.704 580642.9861 485733.2626 705005.5286 602852.264 715873.3748 726066.3254 452168.7944 866732.0855 386076.0978 1163825.893 279585.2533 354623.2127 447095.4915 390900.2977 519906.0058 369580.2598 313988.272 333170.6578 1022087.324 400610.6111 0 0 0 0 0 0 153377.2635 489858.7776 186115.3238 359473.7281 440028.7738 321433.5607 306103.7881 206367.1449 244409.0945 490255.7673 259541.9317 260999.7884 407707.7531 282424.7563 520470.2029 324580.5172 437829.9588 305121.7844 430236.8069 626119.3637 295180.1109 510725.4649 457638.898 550976.4772 592158.6999 452743.5829 691630.6833 518860.4119 463111.6527 517020.2689 431036.1329 442041.3467 488649.0952 763183.7315 433706.7909 603983.7352 928462.883 779256.6902 1504146.505 620867.1589 801989.8082 881676.9124 250996.1827 54376.17516 0 0 0 56554.96298 157474.5634 420672.5111 473390.5419 259839.2907 544857.0561 299019.5771 683032.1824 413948.4355 528983.1272 976112.2342 492429.9995 843630.1874 299043.6671 268999.4295 817233.2777 652767.0751 1204670.446 637884.6239 205757.8766 386723.535 640767.2986 654410.0644 719527.9273 411127.4743 611781.1245 458029.8103 348536.0796 437917.4022 903669.4 715432.3638 546440.2265 582655.012 288769.1647 357920.8776 331232.9936 356760.7701 713870.0352 827629.8539 586970.3626 729435.1255 752098.3624 1239686.96 377211.791 0 188798.1201 0 0 63785.26102 577959.618 206216.278 595588.2847 858727.5578 464765.3584 764530.3359 272465.9324 1466494.132 503668.6061 366928.3723 365437.7704 669309.6546 378261.2513 445998.6888 666424.2881 505540.2506 383023.8998 1231072.827 337780.6615 597876.0779 582332.7676 334657.1113 514580.7239 597173.4425 533515.2367 621467.152 721713.1373 685959.1929 1111218.137 469139.533 368399.2429 299233.7284 366468.1486 383007.7561 878291.1626 396083.8987 526439.9389 776362.1322 586408.6681 714334.6966 141637.6249 594.2755_289 - - - - - 594.2755 289 4 594.2994_196.4 1283512.996 1480050.304 976019.8209 1088847.702 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1233751.409 1029366.109 1138038.486 1227262.666 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1710583.769 3318585.709 4935050.041 2567241.046 1746836.376 737936.0524 2211264.773 3949293.522 611190.6499 2172229.462 3281308.714 2357858.606 3034260.729 3720844.196 2388403.909 3932098.596 4261562.361 9098773.804 8611421.59 6134739.225 3971763.079 594.8393_27.2 - - - - - 594.8393 27.2 4 594.9601_166.8 104258.9984 139968.9578 120151.0197 120256.0315 111898.1889 95773.76051 99245.57866 102866.4611 104448.3053 92899.39036 99824.92938 94480.28203 137483.2027 95299.18345 99379.87944 98670.99037 93502.07703 92400.76298 104871.9243 94736.50126 107426.2585 92917.2495 99162.95034 107477.2166 93772.58358 94591.72311 103559.6342 108680.4469 97721.36 124470.3139 102467.1306 140684.038 105014.7975 102873.8429 101362.4829 175620.1011 109880.5815 103050.2913 94798.17485 100985.7739 100511.1969 91689.01644 88585.33484 81035.91629 78255.84243 74593.76484 92407.19227 95401.81401 119221.6297 122870.1597 141855.4788 138849.2757 117651.3127 119259.8951 103688.5973 107304.3813 100367.7916 82878.21497 97152.46673 96951.93054 95470.90639 110215.529 106578.2809 75845.34337 95900.80202 103289.3647 124246.9296 105976.059 99152.30927 108451.7917 122745.0546 97665.76578 102641.7616 100749.8529 89023.08533 106626.1152 105733.2079 102053.6448 100017.6199 89135.92527 91650.90664 132804.9801 88549.64821 91933.00648 96888.15145 88896.75367 100296.0401 74872.09894 94515.44651 90893.52991 96686.38874 89917.21916 76491.71996 73838.75497 127250.0663 107728.1443 143184.4143 117106.7304 105489.9598 106343.4744 112149.2125 98426.38148 105101.796 102597.5403 139086.3325 100389.4928 106379.4206 191139.2957 106789.0408 102733.8017 94757.35564 102459.0497 93386.38221 99238.65538 97534.4128 100944.5699 98885.04455 97660.92132 98207.91743 99935.56687 96825.79787 91389.55384 100400.3603 94077.16333 95841.87365 96321.993 102843.0337 96038.04545 101715.6031 89622.6143 93892.13765 106689.2829 100304.5036 95242.7694 94731.9982 90827.78911 95224.3783 98990.09678 94735.89935 97620.23796 93579.76749 91072.16791 106704.8875 113369.4346 110665.9418 130396.0208 134569.2604 135596.842 129576.839 119055.2683 113631.6296 103878.1237 124724.6615 85945.90695 110911.9461 91608.09138 111292.7018 126237.8541 102246.3136 100159.0384 115369.6056 85091.99187 122811.7082 123559.4573 122081.6534 126144.1397 115830.9688 104490.2163 110199.5856 92319.79651 99588.23256 91334.81234 95310.13766 88047.59971 99920.49269 94846.80845 103885.3325 81872.27982 98113.05002 70336.23439 85554.01039 85644.44806 81803.46855 95765.60273 76814.97921 69420.71684 67450.09316 78911.42921 90615.89842 127615.3901 98590.14149 594.9601_166.8 - - - - - 594.9601 166.8 4 595.2582_258.7 518147.5421 0 0 0 0 358600.2387 119992.6601 429174.4752 667967.6713 334708.5252 353307.5201 156247.4334 105862.4513 99638.7356 201642.8529 129366.0554 144055.4443 158308.4283 106617.1409 91379.04555 87139.51743 108562.343 81556.4441 80836.66695 100541.8028 104858.7201 78319.48349 79344.74407 145465.9049 155864.8518 45743.3125 61876.32879 53865.68047 96728.78774 41094.72752 76583.17387 77041.68995 55868.48802 104550.3273 77999.45324 111897.0583 83837.38703 59837.4451 57824.16384 126224.522 129426.5702 48048.11223 0 0 0 0 0 0 0 84007.96251 84823.58098 113960.4967 231412.0541 118069.4233 128083.539 131491.6351 114465.3713 116687.5498 114678.4254 155377.3164 155737.9138 105345.1603 98110.16055 111155.2533 122420.4131 130851.1282 103804.7932 300988.8917 140446.6283 112772.2738 149353.9774 149671.7334 141756.4591 140846.4168 178184.0876 100256.0699 107470.7057 107455.5287 97724.20424 101162.6542 107223.8397 111020.0053 113377.4318 119706.6157 135503.7364 108887.3517 97394.72934 111577.7112 130724.3332 0 619817.1399 0 0 0 0 0 0 0 55556.91343 160113.2626 238201.0654 193878.9819 129516.7923 606226.2271 68322.02838 59430.50747 103434.1468 122168.2671 95409.83932 167258.5061 92441.13727 109862.5869 130575.4369 158102.0202 144089.2603 182626.4769 451498.5094 40916.98869 152923.048 93239.0709 109499.7793 200596.0881 184712.1648 0 52745.00261 66723.73025 163563.5811 194910.887 89371.55405 79136.97652 125004.4867 85285.5626 49213.55376 280251.4993 415465.0907 144213.2348 122767.477 0 0 0 0 0 0 0 0 0 0 54757.79289 159299.6923 61468.41944 248088.2519 112095.5066 149686.5934 165827.5369 108097.8116 62868.37674 94038.87853 137874.2333 113459.6128 97713.91337 40165.50079 54424.55369 167133.4584 171333.3303 377821.7423 114221.3024 108937.0807 158533.3009 178224.3879 130008.1424 143704.1562 115342.6788 177510.3039 1005545.375 75168.25345 145177.8728 133927.3764 68410.60903 142053.5349 157733.4093 250328.6538 361768.6635 0 0 0 0 595.2582_258.7 C08849;C11225 Asclepin;Herbimycin;Herbimycin A M+Na-2H;M+Na-2H Multiple NA;NA 595.2582 258.7 4;4 595.2881_166.4 6652033.875 6291505.489 6835368.067 6769706.669 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 683316.0203 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5920134.257 5983414.615 5891663.649 4302401.254 6860595.171 6780169.502 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6624569.783 6226007.721 3560382.755 3576279.025 6009355.74 5884006.775 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 5842975.206 5543993.711 3787559.431 5610101.219 6573217.963 6916751.537 0 0 0 0 0 0 0 0 1208094.186 1383601.61 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 5740060.425 5929392.516 5252482.828 7287286.736 595.2881_166.4 C08780 Salannin M-H Unique NA 595.2881 166.4 2 595.367_295.4 0 268839.3923 641822.0783 0 292701.3832 237226.1949 165523.8991 181319.4471 125931.5013 270967.5281 470311.4382 604098.9968 122023.0367 139062.0813 132786.1457 130462.8775 269173.2404 135859.6994 174940.856 170748.5624 304319.178 242807.3894 353554.2 127309.3514 269475.0995 195551.0276 515612.4045 142766.3985 122134.7071 175354.3856 147279.1629 207260.1362 236147.8775 254260.005 203999.5926 130528.6002 109784.0752 361324.0183 299083.4639 121072.6749 219910.8824 594354.5896 125191.6848 189227.1085 956628.5478 202885.7965 0 0 290773.9052 243436.5277 197522.0395 199671.6786 217514.8769 174831.0801 170680.8577 163775.7553 140009.8437 142213.3233 157695.7643 139628.7171 133306.0463 216333.8352 145805.2496 393635.4338 300998.0551 132861.2659 170294.4265 230298.6654 140279.3111 227684.6194 237042.2465 205164.4641 224117.0937 248564.3652 169003.0517 259688.9135 282448.3006 170894.3628 752937.8669 309186.0452 338418.485 395116.4437 151487.1397 276764.0235 288539.431 868994.5095 307646.4208 301626.1052 656495.5871 207886.4563 505577.6593 181322.9638 192511.9614 196517.3717 246506.2283 186662.9803 191457.6967 60644.28507 66823.2332 78417.62919 88882.43275 119927.2407 89700.80528 0 50555.82756 181844.7572 228196.9835 55298.53606 50460.63252 618754.6709 513031.2223 487517.4265 212547.8607 65796.17984 377357.5008 407798.8525 385315.0859 487345.8814 313194.3789 299969.0577 188877.1352 178929.7381 333111.0665 537596.6703 404186.1522 249204.1878 317751.27 0 418069.6633 0 780082.8329 187652.4863 573416.057 469524.8705 418499.2188 191441.9972 389700.0162 361521.8677 187299.9736 689541.123 273612.086 179997.8071 640787.5429 0 0 0 741324.9131 121167.9263 170987.6688 296318.7303 135889.8068 79113.37261 260023.5091 147840.5884 121564.105 364890.5735 0 289564.3244 210836.6626 75157.18059 896713.4792 288074.0813 92187.91584 533790.7491 294285.1134 519263.6223 608567.814 232737.7491 151717.5877 302101.5193 414164.7902 0 310731.8024 460323.807 183187.4339 0 137948.1715 358316.7183 165277.4014 185485.5287 111422.2742 158834.6015 403420.4062 455831.3426 544264.6298 110427.2006 128209.8362 0 0 66823.8701 335897.2208 595.367_295.4 C09192 Synaptolepis factor K1 M-H2O-H Unique NA 595.367 295.4 4 595.4913_296.9 22245581.48 21641462.59 11120797.41 12003452.27 0 0 0 0 13611.81342 0 0 0 0 0 0 0 67510.13999 0 0 573246.453 0 0 138092.5592 574362.0043 111337.2105 125348.924 0 0 0 0 0 0 0 3640042.142 0 1380977.388 0 0 0 0 0 0 0 0 82061.7467 51120.05635 20106463.47 18075277.81 20577419.41 11927629.72 17747779.94 19067240.27 326537.2687 243254.3388 0 0 447580.2772 1257398.079 0 0 69506.83421 0 3652660.634 871051.904 0 66581.06987 0 891507.7135 15583.39238 0 266740.4568 0 468568.1332 418810.9974 1143980.415 873061.3116 0 509185.7524 0 0 0 0 0 99113.44904 387002.0835 0 0 126904.5292 216731.5316 230690.878 53047.75327 0 747170.0058 638768.989 22892419.23 25175066.11 16092434.9 17403486.66 19441833.11 19560689.15 166254.7542 0 372420.3693 2362631.715 473155.6679 281548.4363 652563.0668 0 0 0 0 474855.6305 0 0 0 0 0 0 0 0 252888.804 346414.4748 0 0 0 0 0 0 1229422.116 0 0 2089226.788 0 0 0 0 0 0 803226.1788 0 503336.8747 523545.7691 19402353.64 19375820.67 20049371.48 10633665.35 11248679.4 11121414.5 131788.0449 145725.2303 0 0 6055374.242 0 226869.7332 0 0 150904.0721 630998.6323 0 148711.1469 0 0 154609.9236 0 0 517344.0709 257661.053 250692.5966 0 0 189916.5784 870377.6352 0 93883.51851 0 944830.2338 157437.0511 2072155.994 300662.5051 309063.1983 253362.298 160397.4797 0 0 493221.4846 386415.4359 14477117.84 15046213.08 14721625.53 35496761.73 595.4913_296.9 - - - - - 595.4913 296.9 4 595.4933_20.4 40577.25682 1008793.376 113805.8284 0 0 70736.83825 217842.921 552120.5632 23547.89429 169655.1003 0 0 24327.06224 454845.437 87877.43183 0 31857.04592 450727.1352 836598.9112 68185.95803 329789.8072 0 40050.56132 163191.8608 26005.85255 109228.2856 13093.41522 682105.3251 135728.5309 0 987235.3406 177716.8729 88157.02372 271472.2525 116399.1086 163470.2138 338578.7116 755699.5275 207457.686 11231.53421 107150.6879 162275.719 0 437730.724 56560.38678 67005.09183 358629.346 551015.9619 1454741.203 103699.9173 1659665.695 1967163.632 81271.46833 84581.13363 266127.9367 242793.3564 292887.8417 181300.6357 231417.7466 461391.861 141062.8394 99786.7974 271986.8575 116801.5592 192476.729 162859.9869 253941.1281 85345.3407 379914.4135 195224.0771 144643.6954 397508.2639 189805.6433 112321.0591 120578.6092 150500.4012 342865.7181 259125.7114 168154.692 385395.8192 311362.3498 317200.069 293381.491 303751.2904 105276.1142 390965.1958 271468.5258 164103.9198 191078.6889 105285.291 198978.6597 657853.5177 67688.36014 134441.6102 300689.0826 1027260.455 60524.27488 0 0 608007.3866 148974.4388 129670.4722 115519.0945 122679.4211 86133.38456 242474.5074 171703.5695 193947.7613 220798.8725 0 0 184250.3433 508296.0213 916464.5456 165840.3411 269043.4929 655452.3111 1305773.026 210524.9664 86834.27987 156534.5 138185.2285 361238.5321 207447.6439 681910.7124 286930.4862 137241.6371 103529.7738 0 0 0 73762.23113 723432.1312 267852.9 0 557830.0354 120886.0536 174816.6958 136849.3805 254956.6983 94086.60882 0 538485.5061 1174888.249 412452.1569 0 715217.4832 365386.1531 233448.6113 42774.72625 365751.5666 210929.4539 95348.49462 232099.849 128005.2137 256670.8098 432194.449 88164.99855 120441.6246 121461.8467 118190.4253 760839.1317 128419.2092 302697.8908 321486.1949 488413.2658 133259.5847 91165.54902 42438.84634 793665.5383 149373.7815 53195.56636 59120.29918 152049.1121 716269.5108 494550.6759 52562.4275 56786.26586 113446.8644 135767.3249 93912.00511 136087.1273 148267.0554 183948.4412 640085.9365 118329.8801 53313.52627 2063552.669 776374.8881 682699.8695 902523.482 595.4933_20.4 - - - - - 595.4933 20.4 4 595.6911_24.6 0 0 0 0 2104896.379 1112568.18 1016814.704 383304.4231 1418823.085 468373.8434 1978641.933 483765.1262 1990393.333 1146296.511 775538.7186 1725426.631 0 1984827.91 1581948.11 1728899.084 1116311.055 515301.7794 510245.3513 1092267.413 1142437.795 3549685.123 1545026.873 2064451.101 758856.9758 292023.139 316519.1584 427786.4633 1590657.552 758572.4004 2333130.133 526189.3958 348248.198 4999035.08 637370.2852 578457.0316 1143697.712 996447.077 2241949.419 945271.3689 1536548.463 1374006.557 0 0 0 0 0 0 908316.6639 1066502.735 2044984.3 1020847.272 1106764.454 1076019.878 850549.1237 146486.1764 2570356.248 1168222.011 1030137.291 1438111.863 995210.8954 1274967.817 825983.3885 787808.1085 936764.9643 1316964.261 1447871.63 1259788.078 773784.8526 742461.4389 911670.4659 759627.4684 454845.1988 659361.5461 585132.5967 1096788.89 1163922.754 1040502.721 925154.8244 695571.4004 1109050.595 1356849.825 1957667.415 1931127.312 764293.9387 1260559.464 639974.9492 1236328.155 4150551.976 5417780.631 0 0 0 0 0 0 2226936.128 798563.277 663221.547 610301.3513 1409934.006 636711.812 301229.0463 1026585.581 1756814.296 575296.9826 1042810.93 3815859.67 668521.8042 3815914.939 796397.5502 999761.1254 779432.9252 660991.0455 366720.4552 756543.5306 1780250.403 3141051.663 835371.4793 2442656.174 3324234.41 3682623.468 1575680.4 2353447.381 1553682.361 0 659573.0437 533847.8869 595344.0367 1036121.538 660810.803 1524629.516 933642.388 421573.3296 1011193.853 714121.7589 1558056.059 720861.8442 0 0 0 0 0 0 490182.3369 2259325.946 522615.5635 885496.1746 2003680.258 2087957.269 1356466.524 832362.2017 1099521.357 334709.3857 0 835682.2454 1352930.454 1497740.772 2238213.056 845084.888 0 1478796.115 836574.559 355684.2305 371343.0234 1221482.275 0 1685160.475 1766089.9 1946528.053 922987.9465 1164328.743 1828362.04 1756828.289 425263.1215 2938400.153 1713065.434 179801.2235 319354.225 2594792.055 274535.792 1897203.254 2897161.925 0 0 0 2369510.913 595.6911_24.6 C13815 Tetrapentylammonium 2M-H Unique NA 595.6911 24.6 4 595.7798_154.3 0 0 0 0 113278.3099 140939.0067 184204.2262 152006.4748 222958.1776 135098.7195 117580.9116 97677.1802 165907.0573 169276.9367 183134.4287 144782.8814 200627.4681 232477.442 213628.5792 210409.0076 184749.1342 126323.5294 207988.1368 195032.152 171483.7122 124297.4285 192130.8393 173602.78 204756.3506 130543.343 196499.6035 205619.1782 200609.1462 190076.4072 187872.6853 123510.0941 212483.1188 281444.8556 286554.9796 205124.8252 192302.1833 160841.0416 218046.7108 130938.2826 111505.4928 238814.4573 0 0 0 0 0 0 247146.4837 244241.3275 220437.7274 238715.4848 248708.3539 264897.9335 222839.0544 222815.4132 237764.0229 236698.6182 195811.3356 195021.099 150855.8267 222547.6087 145766.3775 175706.2287 211371.9039 204389.6075 197493.7372 170255.9604 246809.6933 242365.9205 141152.4655 152713.7934 169763.7581 171355.8581 157614.1128 162893.4668 161047.5145 168022.0596 167389.9478 155739.0934 196105.4942 151771.633 128057.9469 173357.6099 187259.8053 152015.0212 214556.879 112802.389 154429.9129 161817.9854 0 0 0 0 0 0 222492.0106 232979.7317 150236.8022 217051.9041 174219.4661 207822.4159 223234.6391 200407.426 189462.8331 117518.7945 148088.5447 223243.6748 128514.7784 141548.8963 224623.326 178423.9292 221550.0301 177187.721 185929.8417 212515.9407 309728.5482 321637.711 214939.225 223669.4861 133158.0417 139733.2685 196565.5237 121534.0708 85133.41655 136878.5256 255929.4926 189046.6223 142639.9671 235517.0927 110802.3836 193041.0034 184763.6609 186832.8553 119337.8107 193684.803 176769.816 165555.8438 0 0 0 0 0 0 195341.8204 254826.2767 182172.6133 220234.3359 235981.2295 220996.1385 184100.4785 192562.2388 161559.5737 150167.2798 197165.6862 166275.472 224394.5527 209512.5222 177271.2529 146687.1684 165929.9024 172075.0316 200173.2217 311936.1156 246294.5574 150510.0323 115032.0998 142163.7749 180005.056 195614.3791 111424.7474 102654.51 149243.4915 170199.9878 277768.155 164218.0182 153315.4377 165646.31 206277.9718 158606.7377 181981.0475 169434.1943 157951.0475 0 0 0 108116.834 595.7798_154.3 - - - - - 595.7798 154.3 4 595.9976_206.7 0 0 0 0 0 0 24347.99901 28559.69941 11152.664 8646.371773 21894.0081 8905.953186 24701.59446 0 4855.648892 0 20740.00989 931445.2991 2384.170732 118180.102 10985.49229 25539.37823 18540.30609 15597.95559 0 0 14293.31032 0 45269.4908 0 0 6006.919732 4073.05425 49612.42581 0 0 13177.97658 459557.5752 51013.33118 15102.85779 23866.05676 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 65421.47456 92511.08027 0 31641.25929 26885.38499 600279.5553 22291.08362 156752.9969 19582.19402 24645.60098 127814.2919 497072.4227 22046.24032 23815.2628 32866.54037 28496.14644 0 0 31300.60773 24488.04963 21367.30283 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4449182.705 4059986.024 3937454.251 4139056.442 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 511145.3498 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4243806.419 4003461.608 4358039.075 2461881.776 4698052.73 4826438.656 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4227780.987 4175241.119 2061998.569 2707146.904 4057678.652 4023088.275 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 0 0 0 3990107.769 4234993.668 2787876.532 3554757.471 4023320.57 4202394.504 0 0 0 0 0 0 0 0 727040.5657 867416.9545 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 4052001.096 4166599.662 3652609.903 5272188.601 596.2874_170.6 C07545;C08688;C20590 alpha-Ergocryptine;Hypaconitine;beta-Ergocryptine M+Na-2H;M-H2O-H;M+Na-2H Multiple NA;NA;NA 596.2874 170.6 4;4;4 596.3336_206.3 0 0 0 0 0 0 80282.86934 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 77634.58274 0 0 0 129425.6738 0 0 0 0 0 0 57715.82935 0 0 120785.8246 0 37404.88115 105738.6047 0 0 0 0 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0 0 1823393.076 0 0 0 0 0 0 0 648538.6033 0 1255227.453 0 0 795641.456 1306359.928 1537648.822 0 0 0 0 1429374.324 0 0 0 0 0 713663.1325 0 0 971006.1102 0 2226736.932 0 0 1787220.181 0 3068422.268 3006937.059 2295181.624 2313546.495 2765562.163 2941090.655 1421315.229 1021596.136 0 782236.3797 1181425.381 1110992.877 0 0 0 0 1041759.95 0 0 0 0 0 0 2144443.214 0 2027654.38 1752275.193 0 0 1877959.873 1849759.351 1501117.6 0 0 0 0 0 0 1314196.268 0 0 0 0 0 0 3530863.603 3789938.84 2196120.791 901315.1299 596.8369_27.3 - - - - - 596.8369 27.3 4 596.9739_20.1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25089.07681 0 0 0 0 0 0 0 0 7413.998926 0 0 0 0 4414.33603 6791.438921 0 0 0 0 0 0 0 193408.9988 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31491.8974 0 58924.79762 45908.60511 71829.53111 0 40200.06457 0 37786.45961 23755.83677 19994.9565 153555.6158 52631.19296 0 70744.05044 0 35729.44693 23693.21289 82144.66163 41430.71008 37876.08646 28435.58371 0 73117.82124 26953.29359 40142.03693 28455.50078 0 46096.66827 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299753.1362 261982.4512 51824.51581 56660.05758 398394.1835 0 272011.6368 362857.3288 334432.2224 297511.3894 280209.7986 307724.5156 296602.397 365919.1246 265033.0708 296767.7107 311791.2323 297164.4635 331159.0114 339693.3887 269802.0214 314316.5735 101922.4795 111240.5834 110632.4153 80887.59338 200041.0424 200586.4306 163070.514 277512.6502 130979.7486 137821.4784 354330.8186 405532.6599 302730.4619 267331.6073 241700.9007 237217.8072 254945.9934 262268.8176 285327.6616 279461.2675 272255.122 296527.1785 293508.732 280466.5946 296721.0953 310571.7671 275592.3808 225070.4809 73497.79668 74980.93153 236898.9949 306588.2559 293107.3407 294853.8244 490936.9877 301738.2816 351860.8445 329663.9443 280328.1413 303775.2297 238211.6308 369290.7603 231610.2428 280176.952 320179.6872 345614.4228 357960.1852 356719.4463 3728.421749 7024.185675 83323.8732 129574.6735 110120.5456 238439.8267 178711.6762 172941.8882 120618.6906 126555.6844 372391.8538 380938.9826 371214.2731 350873.4869 350340.9277 399806.1567 309329.7041 275134.9407 195251.0608 158197.4363 199063.1731 363133.3567 292022.4227 385626.6937 367796.0761 328843.6847 360173.3391 318236.5336 120913.8296 81068.88083 336874.0229 295039.8614 250087.1047 144735.8868 233018.7311 325574.8423 354086.3957 388487.6374 350766.9751 368014.4552 439195.3062 419821.1595 328315.8858 232875.6244 228333.1027 177916.1101 232706.6336 307117.0545 14612.6332 13747.44764 81079.59152 86901.44538 200669.7763 217872.1479 138480.7011 129889.0634 134389.0966 130278.9391 294212.2685 290021.6272 282422.9705 282438.1266 287707.9814 279898.9695 305787.2916 282612.6822 239459.5556 219850.532 210582.8832 189540.5698 304629.6848 250405.8649 278973.1454 256782.3711 275456.686 106866.0142 111988.7511 266876.0233 267679.554 270495.1778 248766.6623 224299.087 312302.8151 341907.2381 310549.6809 423372.4474 534425.2251 301981.0386 325876.8658 350052.2957 354357.9137 366771.7445 337441.1752 71478.2606 90319.29179 85563.69657 120435.8839 160404.1545 641350.0761 597.0179_198.7 - - - - - 597.0179 198.7 4 597.133_266.8 0 0 0 0 0 0 0 0 0 20553.87536 0 0 130281.2133 244941.9198 0 0 30271.36118 22924.70539 156521.8372 0 0 0 69103.27535 0 0 0 0 115059.1405 14470.51616 35884.56566 0 123832.9307 0 57059.50047 0 0 0 0 0 0 0 0 135035.897 175754.1605 0 0 0 0 0 0 0 0 0 0 166786.8635 52508.62658 0 0 68367.64458 0 40762.23422 66196.06977 127337.8791 0 0 0 0 168023.9659 0 0 40914.30258 0 0 0 109712.1562 0 114210.2799 0 0 143841.7616 0 0 0 0 0 0 0 0 62641.13571 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194091.7027 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9507.96543 0 0 0 0 0 0 0 0 0 0 0 0 0 22113.64305 0 0 0 167484.728 0 171851.6946 0 0 0 0 186854.3841 0 0 0 0 0 237091.5002 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 597.133_266.8 C08738;C15581;C18689 Albanol A;Mulberrofuran G;Flavonol 3-O-beta-D-glucosyl-(1-2)-beta-D-glucoside;Phosphamidon M+Cl;M+Cl;2M-H Multiple NA;NA;NA 597.133 266.8 4;4;4 597.1571_43.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 293983.733 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231179.8765 0 0 0 0 0 225582.3403 0 0 0 417062.8009 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 446503.7282 124639.2156 0 176701.989 0 274731.8796 80838.47288 0 0 0 0 0 0 211137.5463 166307.9609 0 0 298100.4823 0 0 0 141079.7014 0 0 472969.5632 444313.8866 113687.5375 281611.8275 0 0 0 0 0 0 0 0 0 0 0 0 145024.7601 0 332283.7174 268301.2323 334893.4035 189352.2134 0 0 0 0 678900.2518 0 99110.69562 354164.4572 0 0 464182.0662 0 0 0 357805.9931 0 0 192624.2333 0 186587.181 535298.1268 0 176638.1993 299710.0891 326550.2076 111889.7081 0 252613.541 0 246682.4361 0 181534.5296 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261479.3883 0 0 0 220232.6997 0 0 0 116288.2867 122507.2026 0 0 0 0 157874.5845 0 246297.56 218173.2895 0 0 0 0 747022.9856 454811.4984 0 122248.6815 132953.5741 204820.8865 191865.165 0 0 0 0 0 0 0 597.1571_43.5 C12961 Dexamethazone metasulfobenzoate sodium;Dexamethasone metasulfobenzoate sodium M-H Unique NA 597.1571 43.5 3 597.2143_276.8 0 0 0 0 0 0 232671.5157 221329.6981 494902.1238 260121.7017 370142.6749 844301.6269 471604.6806 665035.9297 228457.7192 491116.7935 240147.325 238734.9127 238776.342 393938.36 438425.8029 872481.1867 372240.8512 331911.6024 361118.1728 779736.7792 558142.324 551668.9949 910331.7638 637331.1716 969032.7294 306339.3632 610931.4366 328839.8374 636617.6063 928283.7362 322877.8332 603488.3347 992205.3395 785766.3786 710811.497 648342.645 1328053.099 1351080.161 2047698.678 647125.3866 0 0 0 0 0 0 0 0 0 499220.3902 161711.5953 226049.7839 403009.9945 845357.4915 318482.7071 589109.8384 755302.7619 713665.7939 623546.0356 191679.3896 265370.4904 1023042.308 342469.7935 287306.8492 940633.0992 1104116.879 1184761.409 752831.8636 1079882.064 758021.9693 1234675.993 403636.6702 788119.0469 363025.453 331590.2544 632921.0111 716309.5215 548396.4333 895046.0229 781046.7853 768056.1349 403107.1505 665311.8998 441789.1819 573763.0577 495362.4059 950360.7008 1010426.347 0 0 0 0 0 0 0 0 0 38305.86147 667734.2665 646483.6605 505812.4625 282221.8451 390149.652 450068.9213 402692.5375 1424230.79 551934.2587 936885.1811 512419.6084 478749.4823 331413.5679 611524.1802 570125.4054 342414.0135 1980438.531 1288436.633 547748.437 495749.5932 616055.0508 641736.7137 544037.0109 502136.9245 568056.2331 492668.8254 492300.5987 520645.0827 439684.5545 548603.7697 459237.9531 565729.4889 347913.8624 658497.1969 568302.9636 536146.1184 1597175.843 1399359.226 0 0 0 0 0 0 0 0 87318.57673 123754.6918 158150.1174 337369.5509 468469.5277 513797.1859 629948.0416 173324.0526 284554.2537 482695.2751 491826.7402 613421.6141 887661.1844 377521.0736 606030.7106 487689.8907 471170.4534 1464956.213 1103424.066 1033713.665 1014323.507 957743.42 420373.7476 480256.1439 739853.2602 551480.2636 744885.3072 567956.6322 616509.9326 1177267.935 475681.6173 487227.8606 1313022.037 404280.7129 312400.9829 1502932.654 1541275.517 0 0 0 0 597.2143_276.8 C18149 Tributyltin oxide;TBTO M-H Unique NA 597.2143 276.8 3 597.2565_234.3 0 0 0 0 0 0 0 0 0 311409.9046 244692.5046 362005.4192 194066.3812 0 342574.4163 195721.422 331149.887 260895.8526 188997.6231 226564.9035 464138.3298 581418.4666 355582.8873 405735.1778 527449.7248 436626.139 577948.3519 307829.6468 353676.2283 232042.1798 239146.2983 419374.6226 504140.3302 349536.3367 345949.0895 0 412004.666 232420.8123 564551.3669 626134.6941 278913.7925 321818.3203 407274.05 273123.4394 721876.4045 465552.5979 0 0 0 0 0 0 0 135378.3509 299296.7054 0 421883.034 237784.7274 336705.2129 378178.6914 528493.711 533997.3585 372509.9717 320468.6834 338856.4602 481792.5902 265531.4649 404200.6625 325614.055 384777.3359 621718.1417 319899.6883 440101.4923 265525.0955 367856.6323 548493.9944 368534.7024 435857.3835 204665.9757 349285.7367 188501.8976 496653.8714 327453.2042 321775.9921 630143.7275 347114.3199 616314.2808 592533.524 367429.886 450964.9461 288163.8813 407104.5544 281525.9592 533333.8847 0 0 0 0 0 0 0 86132.62622 0 0 88424.64079 492609.9716 430873.0498 357279.811 336976.2555 191824.4059 251220.3855 238580.883 380078.6715 308864.9655 505483.775 447483.9534 247508.7829 312698.8871 441352.8489 325495.1645 462863.7433 513484.4633 446187.3733 442551.5739 441221.2269 455172.1256 575521.497 515752.7032 199953.9597 439899.4939 475237.2453 474825.4959 384854.6207 514536.0611 358167.0535 376771.9271 403679.3237 645401.4104 402887.5243 356846.6988 557915.5035 728403.8997 0 0 0 0 0 0 0 156133.9941 0 121399.3236 392048.828 164494.7031 293213.744 394602.6731 165081.0851 145409.3694 254072.1266 397292.4064 346187.0259 442375.8788 264306.3431 332163.1895 210010.9546 393058.5711 426041.7196 412909.6772 387568.3311 400425.4579 460313.7873 453037.2684 644902.5908 432035.3737 445053.279 454791.9298 477444.888 640824.8251 617036.3263 474341.2116 491960.2538 457835.0619 709598.3559 494454.6759 436044.2983 813368.467 538278.6043 0 0 0 0 597.2565_234.3 C13757;C17866 Saxitoxin;Atractyloside I 2M-H;M+Na-2H Multiple InChIKey=RPQXVSUAYFXFJA-HGRQIUPRSA-N;NA 597.2565 234.3 4;4 597.2902_166.6 451414.2128 440474.0976 434391.271 390512.3812 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 91535.15308 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385298.3173 456040.5969 424797.6741 297729.5183 663278.8216 600425.0596 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 0 0 0 493413.5285 419771.5725 322948.4578 276798.6788 611831.8864 531980.5589 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 467894.6774 493456.0948 340973.5621 348471.774 484218.0304 556263.7961 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 476017.0067 552827.421 336496.014 879375.5135 597.2902_166.6 C08780 Salannin M_[+1] Unique NA 597.2902 166.6 2 597.3018_173.8 2670589.614 3571645.258 3178388.382 3282683.956 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 1892883.65 0 0 0 0 0 177752.889 0 0 0 0 0 0 0 0 0 0 3316517.888 3294357.383 3769958.526 2935214.152 2859853.146 2935295.007 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 3823953.975 3666251.823 2745604.662 2582107.383 2935111.611 2873734.833 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 2703738.538 2787849.807 2596647.386 2577531.667 2554853.826 2660678.839 0 0 0 0 987426.4779 0 0 0 979222.0556 1434631.876 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 4452472.015 2701090.508 3620530.959 4586687.879 597.3018_173.8 C05176;C05243;C06174;C08024;C09594;C11779;C15366;C19984;C19987 (S)-N-Methylcoclaurine;(S)-1234-Tetrahydro-1-(4-hydroxyphenyl)methyl-6-methoxy-2-methyl-7-isoquinolinol;(R)-N-Methylcoclaurine;(R)-1234-Tetrahydro-1-(4-hydroxyphenyl)methyl-6-methoxy-2-methyl-7-isoquinolinol;Codeine;(5alpha6alpha)-78-Didehydro-45-epoxy-3-methoxy-17-methylmorphinan-6-ol;Hydrocodone;Dihydrocodeinone;Neopine;Heterocodeine;Estrone 16-oxime;3-Hydroxyestra-135(10)-triene-1617-dione 16-oxime;Cerberin;2-Acetylneriifolin;Oleandrin 2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;M+Na-2H;M+Na-2H Multiple InChIKey=BOKVLBSSPUTWLV-XISACWJONA-N;NA;InChIKey=OROGSEYTTFOCAN-OJHGLTBHSA-N;InChIKey=LLPOLZWFYMWNKH-CMKMFDCUSA-N;InChIKey=NNDKZTBFZTWKLA-UHFFFAOYNA-N;NA;NA;NA;NA 597.3018 173.8 4;4;4;4;4;4;4;4;4 597.4911_20.2 0 0 0 0 0 0 161157.0078 0 0 0 0 0 0 0 187874.2973 0 0 0 289751.0055 171839.2301 454092.2851 0 0 0 0 0 0 0 0 0 0 0 0 0 215440.3312 170825.6538 0 0 385398.7455 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194123.5011 151311.5129 0 320027.085 0 160945.0216 134472.0868 0 0 0 0 0 653137.3268 153418.9237 125875.6528 188109.824 0 0 0 157715.1224 327492.473 619348.8413 169374.6646 176592.5303 167607.6172 195550.5081 0 649864.9629 302462.6915 0 0 189763.2017 0 0 420744.4302 0 0 324681.7309 0 0 0 0 0 0 0 0 0 149572.496 234997.1877 0 0 0 207604.9187 294408.3768 235590.9852 211574.0484 0 0 165992.949 0 394466.5512 0 221342.3807 0 0 223154.7054 0 0 226870.1232 175356.2887 171446.6571 0 0 147286.384 0 0 0 0 153571.3747 0 0 0 219771.9359 423297.4227 402086.1918 0 351377.9477 0 0 0 0 0 0 0 0 0 173772.7422 195094.68 143671.5186 155041.5069 422155.8656 0 168963.2039 0 326118.8549 162509.5903 0 0 0 820731.731 186314.9187 200879.3775 0 0 349561.9858 162238.2196 0 0 172670.9328 0 0 0 0 0 147704.0364 0 0 229399.6132 0 0 0 170939.518 0 0 0 0 0 0 597.4911_20.2 - - - - - 597.4911 20.2 4 597.5063_246.7 3871252.259 2656216.007 1889497.424 1852676.173 0 0 880504.6623 0 731923.3003 0 0 0 524403.8546 0 0 0 0 0 0 150915.5527 0 0 0 957455.7999 334998.178 0 0 0 0 0 0 685384.5515 0 0 760203.1152 0 1130191.705 0 585039.3552 0 0 374831.4326 0 483371.6952 371591.5541 356208.3485 2980310.538 2785551.539 3152006.207 2263694.955 2892727.389 3971857.744 0 316709.412 1432608.277 0 438217.5025 0 428216.3617 0 326990.7129 564314.578 619680.0812 1026214.914 0 611044.9082 3232164.397 2835537.96 0 0 0 0 582411.7277 519896.0499 532344.9057 361235.6447 0 786494.4079 0 674763.7147 721926.7867 1172022.998 0 803482.8842 314472.6184 0 0 892097.9065 672281.3803 0 0 904086.0261 427321.3878 347779.8363 2934199.641 3560968.996 1645665.058 2659859.738 0 2045971.928 0 0 642914.2478 0 0 504837.9948 0 0 2320968.71 990896.1359 0 183178.1463 0 488449.182 0 1336901.568 0 0 0 0 0 0 518094.1618 381118.2663 0 0 0 1585015.197 0 0 0 386484.4282 583634.5241 0 1080171.651 1107366.067 642344.0625 1211636.221 0 797165.2905 0 0 3324598.719 2332106.514 3700806.521 0 1744924.167 1252707.077 0 0 0 275365.7802 400847.6874 497530.3776 0 463181.7269 0 529134.5045 773289.0857 0 0 0 0 2329948.89 0 634037.4698 235521.4341 0 0 0 0 0 0 352317.3355 0 0 0 1994952.642 0 0 0 0 0 1423603.447 1356397.518 0 0 0 0 2454366.93 4081213.561 597.5063_246.7 - - - - - 597.5063 246.7 4 597.5546_31.1 1283277.143 722153.0109 836195.8095 0 0 0 2330821.688 2280904.159 0 2789431.743 2677281.204 1200102.794 874599.5062 1129642.289 1358198.879 1105024.793 1589258.286 2705478.922 3867817.81 949957.6693 864612.5824 5529204.343 822944.0394 5065509.166 0 0 1284637.689 2586584.684 3589989.202 1357080.303 2378517.859 1308647.994 2445241.489 1207303.633 2190418.02 0 0 1970695.338 2253607.516 2368700.534 1976915.61 3608741.418 3350438.191 2377451.327 0 0 0 1049886.461 0 5913944.119 0 1997582.242 1681245.123 1277563.721 1459552.871 2308736.541 1819492.55 2429546.698 1960306.414 2002966.012 1774780.438 1486299.355 4411906.962 0 1517671.428 1694720.283 1751454.137 1562519.239 1561965.762 1796789.308 2248758.336 2679187.954 1403464.308 1184270.065 2880759.856 1762601.344 1682898.625 1396723.552 2027034.036 1615209.274 1976887.05 2049494.754 1113443.19 2145767.427 2029206.658 2306458.537 2196193.028 2627811.019 1673421.377 2397462.64 1856621.421 1524364.257 1750593.172 1185453.53 0 0 520791.8106 0 1407612.251 793453.4144 837651.3439 751084.817 2176286.005 1951993.366 564384.9518 2963523.071 1412951.476 2786444.831 2345976.939 0 3461831.466 1824802.444 810917.7499 1783964.81 1712321.114 2056836.132 2314803.909 2567943.24 2233562.281 1983385.696 1264285.739 1185270.716 1550133.197 1920499.101 2529666.12 3279730.828 2171809.1 4369560.352 5090663.208 1246749.497 2045369.196 2485348.899 2037320.686 2119326.556 1217104.951 1967130.538 2833416.237 2469334.529 3312138.107 2486829.996 586523.1756 2267979.07 1230338.405 992499.0668 0 1400938.63 1252736.825 1205611.076 1676825.289 1635201.675 1382268.706 1756001.976 2229263.852 2145710.163 2428273.461 2717253.556 1599355.578 811571.5221 1770018.139 1631415.564 3327430.701 3857074.312 2693346.061 953557.7561 340749.5319 1749735.066 2082958.839 1754299.328 1586200.181 1961150.246 4311244.732 1286951.873 1731170.377 3003484.945 1446169.553 1620715.789 2979706.486 1855503.83 5797212.157 1495218.256 401671.9248 2070727.152 2180490.138 2632720.687 3563936.734 1483458.259 1226529.495 1724105.252 1776074.579 0 1903744.877 597.5546_31.1 C00319;C02934;C16512 Sphingosine;Sphingenine;Sphingoid;Sphing-4-enine;3-Dehydrosphinganine;3-Dehydro-D-sphinganine;Palmitoylethanolamide;Palmidrol 2M-H;2M-H;2M-H Multiple InChIKey=WWUZIQQURGPMPG-CCEZHUSRSA-N;InChIKey=KBUNOSOGGAARKZ-KRWDZBQOSA-N;InChIKey=HXYVTAGFYLMHSO-UHFFFAOYSA-N 597.5546 31.1 4;4;4 597.7117_25.2 0 0 0 0 0 944527.9668 571256.927 0 1471406.894 0 1609930.776 0 3215264.604 1483159.009 0 0 0 0 0 1157179.102 0 1636267.758 628796.3101 863549.9168 0 0 503886.5324 0 0 1242455.721 1249436.569 1440813.369 1505207.418 0 2063054.547 717450.8207 0 0 1482162.451 777430.8673 2882154.989 1023096.2 0 3003041.993 1690502.98 0 0 0 0 0 0 0 313785.9118 1353827.635 1316775.797 1273434.601 2046865.071 1187194.44 2213387.384 1405191.231 2743093.01 1699160.047 1450114.169 0 1764594.618 884086.6239 453206.5761 2898708.696 1201081.26 2460970.399 1552831.852 889873.2312 1084584.829 1283345.668 1943288.648 701441.4814 486783.6827 843643.4868 1942614.711 1140280.384 987088.5364 967316.3313 2409518.183 1011293.207 1078324.866 1783282.645 613507.1836 815670.9943 1012023.99 609908.8182 1365868.153 1419446.793 750976.0676 1910251.469 0 0 0 0 0 0 2339571.385 508935.2472 1381942.292 1187858.978 1476696.587 578722.5594 580972.2881 1162093.978 828415.7178 1615138.444 1082784.27 2461452.824 719798.0066 1391213.673 3440726.053 3274262.504 2669537.104 2105671.864 1360855.508 1876385.077 2074436.087 688622.4428 909483.0971 914605.0119 0 1134956.673 1711411.249 771434.886 681351.6571 1189446.922 1718159.682 1277370.555 822342.2408 1099869.299 2263608.233 1108570.157 959790.0099 392718.0219 774265.299 1116606.783 978438.5215 678052.1429 0 0 0 0 0 0 1208768.299 1578339.619 1151409.073 815707.9164 1911160.057 1071628.742 984965.6561 1120739.976 859441.6485 1111583.9 0 994189.9347 1498392.795 632557.4924 889244.3831 1730881.927 3007579.658 467556.3406 0 1726301.983 823475.2865 691384.6598 0 509207.9152 0 1568699.912 0 2243428.462 1918400.067 2473597.532 450319.3663 0 752380.641 2366688.173 393846.7619 2520953.175 1360314.06 2027832.087 602253.8766 0 0 0 865091.1556 597.7117_25.2 - - - - - 597.7117 25.2 4 597.9715_20.1 0 0 0 0 63044.59764 0 90231.39687 101983.4043 0 59934.63742 0 0 0 84648.56011 69641.80885 45423.03029 98829.98227 72862.06773 57351.46221 71599.89903 57787.85742 326549.8002 56989.19197 46276.88951 600915.3774 0 53628.14897 66317.20618 62082.66173 47042.75865 64160.29398 61018.69289 49613.49082 49403.20344 86945.10099 46919.21704 211398.4369 46696.66437 78447.12647 72924.28293 82266.16224 45515.64207 62309.74722 51039.55215 0 0 0 0 0 0 0 0 121582.2106 0 128529.2696 77671.91749 124606.1507 163949.541 124261.7008 0 187361.1455 113885.0513 205448.293 0 138575.9848 181430.1743 145882.7938 130233.8648 135728.1928 131160.1131 109758.7148 0 131970.6295 139057.3515 130676.3926 0 165243.3857 0 141940.0593 60170.88399 178487.0505 91237.67039 95364.00687 0 94798.29313 0 118342.499 150852.6009 194437.6674 0 199551.8452 86092.89225 0 0 0 0 0 0 0 259169.3634 123442.0837 89535.63757 66684.79267 94542.19564 57018.8976 122936.4558 87035.64583 87186.86164 128320.437 1008067.898 46759.23395 64016.73771 178503.5387 64786.37685 86560.63097 121424.5032 78105.28417 87022.90755 87535.72636 97597.74109 130540.5973 235932.2607 95027.0724 89195.40201 0 22161.18904 67269.93209 52199.30473 45526.0855 0 63415.57271 61566.05548 0 91455.00992 58513.59187 79872.20798 64345.87864 94370.22875 71774.76598 141237.061 6160.461207 22955.89385 0 0 0 0 0 0 207123.7804 208274.7107 243031.294 210673.8996 208115.9617 123725.7454 153626.3099 226819.0516 175257.752 0 0 59380.89849 0 0 62662.18378 164047.0483 166827.0458 0 122268.1838 128125.3607 198303.7612 0 0 74391.18409 235419.3736 269890.5866 0 0 0 136262.1923 0 165307.591 0 88731.03862 122724.1147 0 0 0 0 0 0 0 0 597.9715_20.1 - - - - - 597.9715 20.1 4 598.0167_20.5 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 19729.98825 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 101367.8697 0 0 0 0 0 0 0 0 0 0 0 0 81098.27731 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 56647.16206 0 0 0 26536.96295 69500.46074 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 43424.46394 0 77814.65114 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72508.34189 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 598.0167_20.5 - - - - - 598.0167 20.5 4 598.0198_198.6 0 0 0 0 0 163479.4637 88510.47802 62432.74103 62738.96267 60893.4463 64276.26607 64417.20768 74257.01151 74998.44843 75956.71858 69490.88418 71101.42412 69687.36165 72628.99216 63801.88805 73021.72583 73454.06475 74236.65574 70165.05855 0 0 90199.56469 0 72340.24994 81204.3042 73767.80917 74915.25527 77683.19793 76696.16418 72303.96356 83345.64305 65819.10094 74587.57157 73661.60514 74347.5062 67938.97773 86834.88811 69055.22638 88333.91382 286119.5687 450707.6123 0 0 0 0 0 0 0 0 136059.3888 173615.2661 44308.64059 43691.17283 102701.7702 63849.60227 73810.02297 74825.64648 123995.2698 191161.5327 107363.4559 127521.8854 99211.05392 89509.10809 83577.24024 137933.9844 110831.9799 48660.93976 0 0 54586.28046 143159.6153 98549.20159 126070.2487 152633.1112 152680.1066 156733.4626 154755.7382 71298.37822 130444.7401 20244.36859 71066.66464 42867.44735 80261.45143 182161.9075 174026.4761 150842.063 186858.8399 0 0 0 0 0 56299.63355 0 0 0 0 138477.574 119484.6957 120912.8364 126105.3775 111493.3059 139230.4541 85239.45649 88325.4687 54971.00493 41871.23284 52924.75195 74673.54664 87592.20672 113243.2971 103315.6863 104218.9718 106977.447 95253.78502 0 0 111519.179 90661.72835 66756.0801 33034.84319 55750.61111 94635.67276 109005.5035 110367.3976 99050.88222 113569.1281 133817.2804 126078.367 98905.87888 54667.63521 63697.36264 22621.61332 62669.54487 93642.25774 0 0 0 0 49173.43032 0 0 0 0 0 50037.13444 60427.39915 32251.03128 46253.17077 50846.98792 57119.07003 80592.87015 92772.14221 47020.79873 26954.51786 0 68033.56847 57420.22558 65093.7167 59091.32018 65848.19899 41052.26229 0 0 51106.71466 72898.26626 49426.45792 45843.66296 31236.4239 105282.048 164639.1688 126045.0498 223673.623 411681.9235 162092.8907 131990.0834 169082.4082 228215.6542 164455.9261 171245.4699 0 0 0 0 0 340978.4886 598.0198_198.6 C16154 UDP-L-Ara4FN;Uridine 5-diphospho-beta-(4-deoxy-4-formamido-L-arabinose);UDP-4-deoxy-4-formamido-beta-L-arabinopyranose M+Cl Unique NA 598.0198 198.6 4 598.1274_254.9 0 0 0 0 82956.70045 122992.0873 553912.5153 183511.2828 59115.9795 70546.71111 90599.26436 904991.351 0 0 602294.4392 94803.5935 1106517.909 74838.11276 0 307646.9088 129436.172 191135.5697 70645.48913 745528.2092 208421.5171 227660.6406 85338.46225 110165.5258 0 99803.99951 152691.3098 155418.692 0 141213.4481 540998.8813 90503.36138 414820.9531 61125.93756 914861.965 87114.31026 181411.3772 535786.8522 0 0 0 0 0 0 0 0 0 0 0 0 0 136699.4539 205408.2476 480076.919 0 949458.6044 69249.71858 160187.3656 0 465178.2617 173080.3181 106180.8918 1559619.398 0 0 179954.1405 353334.1156 0 298454.8075 343461.6134 131135.8908 560272.8578 520507.8959 0 253266.9843 88974.96842 0 69825.42641 242182.1897 39644.30652 316421.8908 144919.0135 0 226265.5616 512486.6894 154450.8483 202960.6831 225340.72 0 231096.1857 0 0 0 0 0 0 0 0 0 293454.1814 0 851228.4208 249985.2069 214104.3499 936604.84 338056.8733 0 78475.97981 639701.8549 0 0 0 707832.2115 140272.5199 0 501898.0745 911899.6093 1210703.086 0 150360.0083 141401.9101 0 117206.9965 86297.76431 0 0 71997.63599 324936.0418 200236.6496 538973.2292 599325.9383 337020.9499 1109702.425 807795.7944 412576.7226 115750.4726 0 141707.985 372858.5352 144644.688 0 0 0 0 0 0 0 424240.0279 816015.0492 0 304054.246 0 232221.2115 0 787466.7365 710792.0336 0 0 188005.7961 1401072.155 0 490919.9598 377717.7303 507056.9639 600928.6131 0 0 86807.70742 0 1973200.098 1038528.127 458864.4024 426783.064 0 0 1017003.069 0 693040.2806 0 0 0 0 0 0 0 0 0 598.1274_254.9 - - - - - 598.1274 254.9 4 598.2137_248.5 0 0 0 0 0 0 0 0 85130.01346 56081.49455 27117.95449 50410.81006 37570.3531 75383.90614 27741.30234 54898.91462 129208.5941 93095.12691 90538.63742 39623.5846 113498.1927 116741.637 117254.0544 22359.64772 66194.99547 69250.6721 114478.7571 58260.41334 148144.6298 0 69120.91397 124600.3997 111719.2343 56635.12922 62636.06085 176220.7261 30042.34643 114655.3299 136267.9449 174437.1879 54216.03068 206724.5714 157629.1854 48135.20875 88965.76541 96378.2619 0 0 0 0 0 0 0 0 0 14018.1512 156753.645 71471.77887 86107.4831 37671.74639 28761.67981 59996.74958 85685.96662 101842.8563 135482.6659 86290.99414 69937.08627 37507.33167 101954.6397 106477.6745 73738.65257 99285.34581 81537.40609 127646.1855 92111.64767 79756.79007 75543.02256 171753.5768 61759.66657 64020.48534 70218.40777 147876.6477 137886.0085 125257.7474 92140.99081 130090.9811 78479.19923 43735.99452 68544.91748 172280.3559 64482.5233 84821.97428 70100.10369 81038.10701 0 0 0 0 0 0 0 0 0 15957.74786 25591.89498 97555.66407 66868.58057 71398.75995 74704.91475 38835.12509 67217.03388 93182.96154 91353.08059 51084.53313 59248.99179 112005.7395 116438.5695 96184.75654 75136.68763 145212.1662 97385.30275 157989.5511 74106.21641 108844.177 88330.38411 215190.2954 63221.98946 123080.6566 151980.8073 142726.0363 70204.22649 125894.6246 85439.10921 38174.29498 167286.1252 112423.1963 64609.50363 97638.41099 100360.4699 62298.31618 118888.0503 94737.40117 0 0 0 0 0 0 0 0 115838.2075 87626.94266 57585.04443 31241.91255 77424.29676 80052.55429 80241.31857 69969.24796 57589.3518 74923.99354 90937.53871 91045.22303 60670.6436 35557.90009 54763.46187 66010.77236 81360.47537 101738.9094 75310.64359 79150.28638 81975.16281 88433.1815 66230.70175 85824.43383 75836.9032 101006.4027 96626.05792 75031.93124 255082.141 82118.06623 96536.10984 105362.9302 131850.7391 59691.09635 103166.1701 188726.0496 260409.0943 0 0 0 0 598.2137_248.5 C08871 Labriformin M-H2O-H Unique NA 598.2137 248.5 4 598.2192_231.8 0 0 0 0 0 0 0 0 140577.2555 247627.2534 280119.0004 262597.3582 86620.72044 193381.4999 93087.39839 291954.0394 371348.5507 158182.9136 191770.4315 168587.6456 167583.783 270592.6163 256348.1032 309785.2674 274836.1828 185008.4249 266669.3286 282326.8362 377833.0502 0 209276.2888 210788.5749 199003.9454 201974.5438 183101.5187 134117.197 232537.9987 246300.3114 324455.4609 322493.0533 225547.3671 246282.4899 310249.6461 300388.726 358058.7637 257261.076 0 0 0 0 0 0 0 0 0 74961.43681 282751.8306 336047.2207 361406.1556 143324.1915 382552.7479 328756.6624 181776.1529 267447.8886 472283.3218 215368.344 204762.0896 192337.2589 237400.7472 254877.6802 178813.517 196300.3826 239100.1318 222710.3715 383940.6087 228101.9895 207813.2163 191926.4088 238123.1211 222081.9062 214415.7135 218225.3327 222262.4997 251214.3417 253354.8258 251597.1998 495838.1279 248091.8806 271660.2313 310527.5576 249123.0693 219365.7805 327659.5571 324165.9764 0 0 0 0 0 0 0 0 0 0 97343.04576 147114.2167 180301.4256 166127.0322 184070.3183 164771.8779 235509.8927 218453.7115 376819.6553 364423.6415 179183.9444 227782.3856 228597.0419 331939.5492 205707.9636 256023.8023 291566.6344 291428.7735 255945.6204 221695.1365 231747.2545 249088.5393 277770.9024 388042.4182 264146.3891 210846.6047 252020.3637 251278.156 221865.052 231388.6598 256875.9859 696915.9742 284689.4866 275693.8678 394085.3642 234630.606 470792.834 566041.9426 0 0 0 0 0 0 0 0 105038.6771 105811.6108 99572.20053 139808.3129 196416.0242 250720.3858 138582.0812 89978.10545 132926.932 190806.8565 241392.4986 150361.501 213931.7587 171202.0417 157707.7218 167417.7941 180595.2708 283984.4577 202423.0145 254055.0585 343786.8499 208702.9145 276678.4473 302471.5717 458426.9502 316629.3635 426012.8819 190408.8478 310385.5785 247620.6462 507317.0528 391510.8503 499701.2733 308793.1713 405314.9393 611233.6292 745604.7603 0 0 0 0 598.2192_231.8 - - - - - 598.2192 231.8 4 598.2849_217.4 1894196.612 920491.4077 726222.3731 831614.1167 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243041.1331 0 0 0 0 0 252030.794 0 0 0 0 0 0 0 0 0 0 1337459.483 1293219.786 357018.0156 1073176.911 290810.1739 479589.0986 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1190523.582 930702.108 927998.4354 658104.9716 874546.7431 930750.482 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 509471.2665 690995.9857 687495.811 723122.0371 958503.2523 990359.1171 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 678098.9316 847094.2412 474074.4765 763555.7542 598.2849_217.4 - - - - - 598.2849 217.4 4 598.306_173.8 748160.3079 987135.9474 1202448.777 1255419.532 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 859163.7258 0 0 0 0 0 206898.0601 0 0 0 0 0 0 0 0 0 0 1720418.908 1756774.163 1912047.674 961859.2628 1713719.253 1817010.407 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 0 0 0 1630540.923 967424.0988 1093609.417 1145309.949 1267652.594 1563076.686 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 1289241.265 1012573.317 597654.6115 1328864.711 1643580.829 1390140.453 0 0 0 0 207341.7148 0 0 0 309229.1779 451055.6175 0 0 0 0 0 0 129749.6523 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1459073.819 1284584.571 1481817.416 1513914.744 598.306_173.8 C08677 Delphinine M-H Unique NA 598.306 173.8 3 598.4902_20.3 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 130074.8443 0 0 221019.0341 0 0 0 0 0 0 322636.6073 132227.8067 0 0 0 189897.726 0 0 0 0 0 0 204636.9813 289898.8031 0 0 305684.6895 97038.95681 0 510804.7739 0 0 0 0 0 0 0 0 8291.565183 0 0 0 0 0 0 0 156270.8306 0 0 0 0 0 258629.6581 179407.3118 0 0 0 0 0 179361.3466 0 166519.0707 0 0 0 208037.633 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150202.9808 0 163249.5464 156033.2328 0 0 0 0 0 0 0 199515.897 0 0 233368.4248 0 136943.4685 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 598.4902_20.3 - - - - - 598.4902 20.3 4 598.5102_246.1 1484794.428 1004077.515 664063.4864 774066.5046 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 930127.6951 1004736.852 1413817.144 936376.5674 958115.8394 1057868.502 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1148774.029 729282.3397 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1058652.52 1084722.273 0 1110876.988 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 0 0 0 0 829518.7229 657942.0145 1088684.86 0 0 318158.449 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 891246.5771 0 0 0 0 0 0 0 0 0 0 0 0 0 792926.9498 0 0 0 0 0 0 0 0 0 1103971.858 908272.3943 1145585.127 1207083.83 598.5102_246.1 - - - - - 598.5102 246.1 4 598.5534_31.2 3138859.183 2361741.112 2688621.711 1515282.494 0 0 2463677.843 2274240.466 0 2695023.926 0 2205320.086 835778.9568 3593687.75 1442121.241 1342689.656 1996134.52 1449712.798 1819429.326 2250275.242 2425963.42 0 1662015.366 3298953.036 0 0 1784293.626 1808127.669 1575329.276 2899196.054 1747430.791 0 828989.8548 2158749.855 2253663.439 0 3896574.686 4436273.259 1808575.911 3078308.492 2169247.967 2204256.116 0 3346926.807 0 0 1861860.578 1516126.458 2496145.146 4435986.5 6030912.735 3512570.486 1217974.8 881049.1916 1539590.537 1980054.236 3739073.5 1958777.364 1949087.386 934506.7098 1889894.392 1876990.285 2465542.75 2925668.563 2714192.726 1489575.092 1847503.824 2186931.099 1765338.149 2097817.94 1842572.416 2276019.21 1326616.062 906402.9464 1803401.344 3385782.388 2041962.887 1470023.014 1608625.234 1736456.081 2737300.313 2054812.959 1346089.773 3188385.092 2193524.321 1917196.233 1843808.041 2674531.054 1719346.984 2106138.102 1660312.513 2262875.35 1710855.416 998927.4046 0 3899542.135 0 0 0 1638899.159 1053896.101 1158878.583 1746771.634 1620031.936 1735325.722 2118353.652 1807419.913 2769854.345 2112562.994 0 2381914.449 2162835.712 1838059.888 4348118.799 1709798.709 3051467.039 2131920.923 2804044.668 2173324.889 1711271.054 1114698.018 1154387.288 1817692.529 2312695.577 3524336.893 1170557.509 2448178.849 3092251.117 1903275.504 3544413.874 2624258.098 2114528.491 1353874.192 2850910.227 3173330.122 1635231.638 2728620.248 2576799.332 1739675.609 1786718.152 1149808.389 1153484.137 2603614.147 3236165.573 0 0 0 1931118.706 2119313.19 1865219.824 2339316.66 2083477.599 2358567.778 2327676.596 1820622.641 1837099.258 2139381.654 1531935.243 1751761.109 1606494.704 0 2944203.731 0 2815633.357 1494351.736 3384230.651 2797658.95 1381479.113 1835289.921 2040017.634 1946042.031 1140585.392 1571531.22 2065321.703 1525402.391 1743261.668 2066586.759 1734928.73 5636317.815 2766007.032 846742.8653 3863854.659 2430370.684 3786260.767 2316713.275 1758741.67 2116317.61 0 3185522.22 0 2371213.153 598.5534_31.2 - - - - - 598.5534 31.2 4 598.6173_25.1 1327205.02 2618411.449 2850702.55 2379247.277 2371725.471 2395187.704 3107577.741 1054780.332 0 1428608.867 1494655.04 851496.1576 679201.6946 873919.8824 1427774.912 1123171.165 561724.4086 829816.5562 1597615.897 968867.8679 545710.009 0 1155320.821 1376004.96 0 0 894202.6893 603394.2841 1241768.341 1089578.642 691006.2628 0 547916.9118 647127.7481 1379613.404 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731337.5841 503394.2903 0 2322863.043 1536901.744 1311687.825 995481.323 1610555.832 1078242.502 1699897.948 938384.3629 1350066.549 2021890.378 1498994.851 1672710.98 713949.9299 2202153.809 807664.5974 0 3136699.063 4027470.349 1429984.746 1946745.411 4512274.391 3288049.439 0 0 1137366.549 1265664.577 887573.506 1368734.888 1277680.667 1111024.674 1064447.194 707378.5254 850241.8139 1358467.998 2214517.895 2080205.151 1773538.553 2757004.959 1357203.585 1327825.752 887837.6619 560923.7847 716347.8172 1173669.301 889147.4346 890335.8024 737446.4319 1194422.879 1519109.775 1474166.926 1136694.819 877183.0424 1885154.073 863816.9898 776929.5601 1056485.663 1302911.886 3157288.624 1288133.334 1066573.115 1099994.833 2465772.634 3205126.515 1849831.566 1078173.959 598.6173_25.1 - - - - - 598.6173 25.1 4 598.6405_24.4 0 2885578.44 0 0 0 0 0 0 0 2810663.671 0 0 1829919.797 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2509057.12 1792501.701 0 0 2109378.341 0 2213537.949 0 0 0 0 1422558.721 0 0 0 0 0 0 0 0 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117471.5916 236843.5579 0 0 245206.8002 0 0 0 0 0 272367.7768 343005.595 134802.1124 0 0 0 141208.0267 0 278528.3209 0 0 0 0 0 0 0 0 0 0 350425.5392 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167261.1826 0 0 0 157243.6812 0 0 0 0 0 0 0 0 0 0 0 0 0 174056.9488 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 598.6411_69.5 - - - - - 598.6411 69.5 4 598.7062_25.3 20858517.82 0 6154419.662 5584985.694 36789309.25 35877437.02 41404879.23 39443880.34 36510509.76 44404285.34 37289170.61 30433633.83 23017076.35 42515418.72 28951546.51 34091346.94 24890691.09 30106785.65 38054906.43 35282191.22 33694315.49 48408638.17 27760175.62 43120971.01 38364052.61 38632460.21 35735967.02 30304298.79 42794958.01 38381647.85 41154914.46 41059749.4 34942561.96 40376094.49 46106163.3 31997278.22 36584117.14 41986588.33 40750020.47 39946520.74 49388254.89 41758965.8 39873513.32 42457271.58 35346759.55 35906719.13 6140016.766 6083023.395 1452660.478 1867149.949 5896808.762 5745070.705 28946857.36 28878925.16 40931931.2 35413053.74 38515682.99 38420675.23 39095442.43 33251700.89 35950347.1 37958418.49 40347427.54 40619057.47 42125584.63 36476197.33 39002099.5 31634319.71 35621305.99 41034295.55 39507039.73 43859569.59 32595617.81 28977459.35 43858403.67 41321744.39 39686644.04 35957241.84 38424253.53 38454387.86 43187434.43 44238179.27 38159984.38 41358481.33 42059195.51 29109841.12 41068190.8 44679610.08 43078810.8 43898965.94 40596510.67 37434478.51 35492447.76 36797359.43 5129275.806 5251294.048 2051314.893 3534812.136 8433971.564 8320721.366 31867408.27 29452821.12 41125342.26 39695917.31 34743767.56 45659705.59 44128312.71 54131908.5 53238852.63 29740757.72 32797333.94 33415077.77 46033817.86 34075472.75 34455023.92 36798837.72 42143874.91 40562571.8 37979763.86 41325749.48 31778255.24 25821809.01 41630759.55 37960242.72 22771109.46 31528560.67 40433461.16 40385808.56 38581672.85 22247811.65 44770211.7 33505706.68 34826305.37 39346114.46 42673879.58 40921777.83 38551061.03 39414440.76 43396142.97 44216013.92 34992938.91 34414508.23 8031100.961 7946539.07 3306019.256 3772065.99 8460587.944 8039427.947 34119768.81 29661662.69 46417782.08 37500535.66 32803665.85 37921414.71 40522783.13 43295386.16 44243941.29 35277924.7 29501035.98 39123242.91 53270061.18 47407468.88 41053912.34 37748904.43 36370321.6 38148037.11 33652031.6 27192367.5 28553252.89 39947819.01 27413233.55 35696173.9 28399905.21 33951573.29 38230600.93 43290279.82 38062601.19 34347773.42 50411368.91 33800211.37 36953194.83 40732255.95 42251639.98 38857249.7 47334971.36 38038540.92 35718687.15 7650114.931 7512367.955 3182392.663 29976344.59 598.7062_25.3 - - - - - 598.7062 25.3 4 598.7736_144.1 0 0 0 0 0 0 80731.87918 0 0 155777.2132 0 109141.337 0 0 113253.4693 0 0 183762.2227 0 118312.6082 0 0 64531.82596 122407.173 0 240395.4887 0 74086.60439 0 36322.16107 0 156458.7723 0 116425.4431 108411.0952 197431.2177 0 0 103443.6645 109815.6011 159045.3616 106195.3585 0 92242.15731 0 0 0 0 0 0 0 0 101461.3261 86261.45919 59349.65783 0 117597.5154 147842.0006 162269.1381 112290.5176 208249.5041 115453.8994 125384.7572 0 0 0 0 104922.9081 0 131145.6429 0 66055.21022 126146.2877 163571.9525 0 0 0 0 136160.1497 0 0 0 95276.63597 0 0 162852.3633 0 0 0 118211.4828 117765.5 0 0 0 196844.773 0 0 0 0 0 0 107638.8048 0 0 104676.4991 0 0 0 0 0 0 0 0 0 0 0 0 0 0 66888.55228 0 179977.9375 0 0 183972.3152 0 127732.5392 0 0 0 0 0 224878.7961 122645.1666 0 74082.29256 131886.7644 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148125.8969 82063.57575 124337.0071 0 0 0 0 0 78365.04229 0 0 0 0 0 0 0 0 0 0 0 99145.06068 111239.7488 0 0 0 0 86080.69256 143087.8946 0 0 0 0 0 0 116061.4498 75893.63515 0 0 0 0 598.7736_144.1 - - - - - 598.7736 144.1 4 598.7794_50.4 0 0 0 0 210557.9218 0 137757.5798 0 0 149565.8301 0 74347.85404 0 0 100108.7149 0 0 76994.97572 0 162044.1686 0 0 46726.07177 182064.7122 0 156808.9587 0 73772.37581 0 142183.1325 0 165978.9489 0 103864.5704 124465.023 0 0 0 87347.71964 174480.0238 149507.9696 194497.3095 0 207968.5304 0 1169583.403 0 0 0 0 0 0 488054.4719 631870.5472 124292.0301 0 123217.5481 102683.3797 99803.42961 106111.5695 119288.8735 109975.1923 152874.3787 0 0 0 0 249332.9665 0 140698.6084 0 154457.054 44136.23873 51416.20664 0 0 0 0 159306.6057 0 0 0 151031.1204 0 0 274516.6431 0 0 0 91028.77549 114662.8667 0 0 0 0 0 0 0 0 0 0 593324.1582 0 0 31791.12062 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164633.3209 0 338886.4576 0 0 243541.0905 0 82629.14168 0 0 0 0 0 0 189855.3043 0 100506.9881 88285.01473 0 0 0 0 0 0 487213.8528 314242.3363 0 340111.3161 0 801752.552 459666.1066 0 57960.8835 310929.26 230128.2339 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 62765.05055 30341.71247 0 0 234322.1602 0 0 44855.63868 0 0 0 0 0 0 136948.467 109430.7211 0 0 0 0 598.7794_50.4 - - - - - 598.7794 50.4 4 598.815_26.6 2245281.389 0 0 0 0 0 342760.0243 0 0 320091.2379 0 0 0 0 866743.3796 0 0 0 0 609546.9666 0 0 2178736.517 377127.131 0 0 0 0 0 0 0 1194251.291 0 0 2386617.363 529338.2152 0 0 1205747.768 272835.5164 124088.5083 0 0 0 0 1168078.509 0 198420.595 0 0 0 0 343914.8525 380572.9075 789453.1183 0 1606633.621 389034.9876 172121.259 249956.3958 296918.2003 321082.3591 2806768.941 2912940.759 439893.6007 338470.9363 0 547564.5282 0 666912.7317 0 0 512992.9535 420784.554 0 0 0 0 377856.0999 0 0 598935.9947 1492108.869 0 0 0 0 0 0 0 1410946.541 0 0 0 0 0 0 0 0 0 573221.2882 531066.14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333863.8809 636155.6922 786502.9026 0 0 0 0 0 0 0 0 0 0 0 722693.6629 0 0 0 0 0 0 0 0 0 0 0 0 0 0 492733.5213 578140.5919 0 939706.6099 1014298.866 392308.6876 0 0 0 0 0 0 0 0 0 0 0 0 0 854523.2413 688179.0193 0 0 487815.6094 576591.7499 0 0 0 0 358384.2786 0 0 447067.4062 835561.8473 0 424838.1969 0 427716.5941 480583.8534 0 0 0 0 598.815_26.6 - - - - - 598.815 26.6 4 598.8839_42.7 0 0 0 0 0 0 0 1118962.439 166069.7015 347449.5804 0 0 0 0 0 292283.5521 0 0 0 0 0 121144.7715 0 0 0 0 349967.7104 0 0 0 183185.9556 0 171756.373 0 267729.0427 1435579.257 163976.6025 80744.03973 145753.4116 0 244780.4564 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266106.7836 0 0 188105.0519 230145.0552 342710.207 1398620.194 0 253580.7326 0 466631.8949 386985.5208 0 204959.1091 0 0 0 169536.5702 287380.7458 230912.2753 0 0 279924.5633 0 0 0 297038.4917 0 0 351444.772 412208.8364 229920.4564 315457.1137 0 0 0 0 890913.5969 0 0 0 0 0 0 0 338280.8117 0 457344.9082 586566.9058 649309.8235 334332.2256 0 466943.3942 0 0 308441.4965 0 210098.8262 300019.5122 0 0 590745.2173 0 0 0 584756.0158 0 0 488288.155 197005.4378 198888.4174 521179.7426 0 260559.6035 212414.3433 382252.5663 328318.033 0 535500.5762 0 319462.5501 148055.6579 431164.8596 0 0 0 0 0 0 0 0 0 0 0 0 248994.7623 0 0 266267.0102 0 418073.6413 0 218301.5892 0 203450.6887 0 163146.9244 174056.1879 0 151057.6708 0 0 200090.7681 637525.5101 390683.8846 1497676.671 0 0 0 0 276849.9846 241496.8291 149099.2416 0 261068.6161 242147.0915 1084572.001 552525.8154 0 0 0 0 0 0 598.8839_42.7 - - - - - 598.8839 42.7 4 598.9702_20.2 0 0 0 0 0 28508.21028 114225.0735 54774.37457 0 65457.78694 34641.29772 0 0 114090.9092 136924.6274 60469.00458 0 310776.5934 106281.2382 113649.3244 94787.83668 0 82788.42655 94607.07463 46965.17259 0 46154.71438 144588.7193 138746.6338 100842.4271 128045.8645 297060.2566 0 95877.10003 87374.71625 59633.37102 46688.55662 71123.64513 136218.6234 63111.78952 89815.94212 66536.26086 103564.6473 0 0 28873.17449 0 0 0 0 0 0 92351.95136 0 107202.2568 199845.4139 191604.6255 158553.8546 195350.3902 61204.86154 177549.7773 184603.7521 141852.4384 225122.1567 220469.4221 269796.2679 282737.5821 103864.841 108665.7282 242014.7375 188769.0169 0 139656.7002 175787.8767 0 179108.8311 100089.3396 117727.9935 250172.688 181950.8119 0 154571.7892 0 0 228569.4921 0 201659.8849 144946.6503 212433.6046 254044.3027 202058.1445 0 76795.92987 0 0 0 0 0 0 0 335012.1909 0 126741.2055 106624.3866 75742.30742 55586.59289 114772.2061 126354.6449 130556.4865 0 127238.923 107324.8779 0 57785.02943 109524.7892 113079.9667 194708.2141 140594.1577 120288.7592 126972.1833 119714.3564 98286.69717 32012.29664 106908.823 0 37828.4019 148004.2492 133074.1996 0 0 72377.18423 103800.6695 137389.5944 144263.6259 123637.8448 114573.4878 106462.1676 152535.6904 66423.37714 118653.6651 100022.4408 629296.6834 0 0 0 0 0 94339.97051 124265.5844 108818.92 115864.9806 106081.9604 120567.8196 88322.05575 123540.1788 116043.814 127938.2866 67272.41234 129402.683 124495.8309 94171.44313 93883.57635 76108.91529 93067.99285 99207.12083 89770.99302 108419.3262 73746.48703 419457.1564 99085.20492 0 95913.63443 128233.4145 0 100912.1869 72592.67762 111944.2304 60985.95465 104247.4831 93617.72705 82234.45803 112801.2723 83544.49782 74485.2436 127225.2952 48906.79288 64185.04699 642707.7988 0 0 69268.85864 598.9702_20.2 - - - - - 598.9702 20.2 4 599.0064_20.5 0 0 0 0 0 0 79332.90195 94509.02693 0 60614.94969 0 0 0 0 0 0 0 0 0 0 0 0 0 93268.31985 0 0 0 0 0 0 0 0 0 0 73242.05027 0 0 0 0 0 0 0 0 73204.68672 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 52749.6317 0 0 142262.3326 0 0 61393.54878 0 82253.77538 91857.23889 0 0 58182.21342 60467.63557 94401.00047 0 0 0 0 0 0 0 89622.72106 46755.64806 0 0 0 0 0 0 0 0 0 112230.0547 0 0 0 68032.35993 40958.55228 0 0 0 72885.86424 0 97274.71378 0 0 0 0 0 0 0 0 0 98067.69726 0 0 63879.17933 0 0 0 0 0 0 0 0 0 0 0 0 86172.43306 0 0 0 0 0 0 0 0 0 125054.2472 0 0 0 0 64282.25603 0 0 0 0 0 0 71017.32729 0 0 0 69035.89338 0 77469.7661 79897.39848 0 0 0 0 0 0 0 0 0 116224.0877 0 0 0 0 0 0 0 0 0 0 0 0 0 599.0064_20.5 C12210 UDP-3-ketoglucose;UDP-3-keto-D-glucose M+Cl Unique NA 599.0064 20.5 4 599.0116_208.5 835022.0384 245085.1032 181270.8597 115144.3145 162546.9708 183381.9002 364044.8959 436054.241 137804.4308 171574.1614 266340.1652 307814.7378 313713.5757 301325.9532 422492.3856 338618.0681 328302.8063 407025.1534 450666.4279 294325.8396 239946.3405 149627.5787 174704.7154 154851.5629 100872.6992 82768.00278 316177.7667 0 194841.8347 408817.0064 343399.2778 344933.2649 321449.2359 333249.4275 331564.18 340105.1991 165384.1238 209993.653 260743.5334 167821.8992 203806.7601 195620.1492 116332.6986 196063.8671 93392.38909 97850.32309 130197.3891 116566.9791 263511.8174 215341.1383 204658.5328 114422.24 234676.2329 226396.5115 494458.9939 489319.7134 383070.3635 319141.3272 275221.7505 227038.3232 227835.5611 267790.6503 290604.1662 275560.6883 273919.2973 241639.1393 341892.2896 246561.7166 331379.4722 433401.9929 260528.3807 157539.7915 108588.4881 123921.7546 168311.1208 225695.0187 224656.1838 236573.5826 256892.2991 226859.5989 269816.6177 296838.7712 210710.9028 225923.8496 155867.1237 181260.9714 183918.2185 244824.2613 246857.5691 266162.6636 297906.0105 294769.3994 0 114629.2091 70478.08874 918435.5905 227108.8554 682437.693 52426.85737 64460.14328 134830.4861 103582.3162 388786.4963 385313.1472 287248.872 302062.1314 292877.7359 427502.9328 290657.8339 239402.397 161804.835 112019.6262 127687.7144 370456.5317 319936.2088 426140.1246 375813.934 364951.9125 319149.6497 311384.6843 54583.98993 30805.05736 318752.6494 260718.1152 207746.873 113340.696 265655.2212 356178.1066 420102.936 467478.6404 335170.7351 456685.2123 479684.0569 523487.4048 261010.9313 165766.1031 163102.609 185108.1437 200908.2418 283511.8267 0 0 40793.16029 19493.61977 110577.5473 67656.28959 222361.8244 414413.6423 112303.7133 115018.7566 413907.7298 313014.7949 284300.7053 299652.1297 294447.8288 262698.2645 328250.7197 270078.2095 198412.6959 131553.6512 84205.62162 91394.2703 128516.1714 171337.6582 238141.7604 279263.6382 250597.6734 14123.41541 21224.23626 226522.8187 221479.7361 187201.2112 184192.2053 136848.9882 365446.8133 379814.4857 416934.3815 595874.5855 649813.3126 343823.9195 319396.9514 415917.7442 407554.4483 443900.3362 301344.5201 0 0 0 0 56015.69173 561975.0438 599.0116_208.5 C12210 UDP-3-ketoglucose;UDP-3-keto-D-glucose M+Cl Unique NA 599.0116 208.5 4 599.0481_68.2 164764.9228 0 0 0 0 59942.8655 41006.41016 0 67847.71089 0 0 0 0 0 58242.59895 37367.68583 78010.70504 0 0 0 39863.52119 0 136158.7613 0 67620.74795 0 87255.37611 0 0 15248.70292 49219.71824 27420.55248 0 28633.58675 0 11791.39754 41613.99966 87533.68642 32648.01738 97609.12511 127330.2941 108879.3048 126613.7018 140865.3091 140459.5765 157129.4303 14717.18826 0 25964.78519 0 0 0 0 0 53636.89107 121207.4042 0 0 0 95236.7525 79714.262 74206.17045 150789.2983 276462.1446 90148.65293 96299.35516 0 0 0 0 0 99757.97764 0 0 73253.72962 128426.8291 49259.10581 53387.49692 69261.51077 71928.34509 144748.3754 93713.99469 0 123313.1017 101151.0658 0 235351.1263 165683.7134 128655.9505 195948.3814 78486.41659 150005.5428 0 98430.68058 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 63581.32544 0 0 6760.652122 0 49523.30581 55255.01367 0 0 0 14194.32087 30990.54736 121788.3877 0 58804.01579 0 0 47012.02707 0 301517.2301 0 151985.7833 194135.3174 171706.3686 213312.5163 0 28193.83559 0 0 0 0 0 0 49185.35453 24864.16866 80832.70511 0 21259.60451 58253.71214 65533.14083 20919.88474 34990.95952 11539.69188 0 29504.7799 212905.0142 93683.14517 61763.10239 24634.41598 37457.36427 12958.26735 0 0 26905.62915 88662.75473 77797.35157 74981.27765 83659.25209 0 107895.0826 89593.15487 67484.00939 153076.371 179759.8857 149034.8186 118759.5693 69833.63957 85123.25444 104531.9224 115073.5772 42341.86681 38408.97235 12510.15146 273105.9745 0 214444.8153 599.0481_68.2 C00842;C02097;C10394 dTDP-glucose;dTDP-D-glucose;dTDP-alpha-D-glucose;dTDP-galactose;dTDP-D-galactose;Pseudopurpurin M+Cl;M+Cl;2M-H Multiple InChIKey=YSYKRGRSMLTJNL-KFQCIAAJSA-N;InChIKey=YSYKRGRSMLTJNL-OAOVJFGZSA-N;NA 599.0481 68.2 4;4;4 599.1257_254.9 0 0 0 0 0 0 819165.5064 0 0 77548.58199 0 875750.2104 0 40222.01601 583159.4865 0 730455.1789 42384.26372 137461.9755 0 0 30345.53951 0 949046.0127 85643.00671 62355.10763 0 0 0 0 0 106507.1028 0 0 0 0 151649.7332 0 0 0 0 0 0 19016.64845 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104738.7043 336004.9238 0 156594.1449 0 1221537.014 0 0 589629.3129 54136.97099 0 0 71546.51216 184308.6909 71756.2445 0 597532.9411 0 0 0 0 0 289621.8567 0 136089.0013 0 0 0 0 0 0 255765.3169 0 190898.2699 0 0 0 0 0 0 0 0 0 0 0 0 0 520437.9025 0 0 191187.5321 0 0 0 182424.6532 247947.0308 0 0 0 0 0 0 315040.5128 349679.9747 0 304157.7733 73835.47701 0 0 453328.5492 0 0 0 90249.79782 0 0 417224.2902 0 0 300494.2087 0 95805.33578 0 81717.05211 0 1173515.016 0 0 0 0 0 0 0 483738.5891 636923.5559 0 0 0 0 0 683364.45 0 0 0 0 0 0 415122.2233 0 224167.7357 272480.2424 0 0 0 0 995671.9476 658002.3562 0 198027.314 0 0 630390.7414 0 432832.7186 0 0 0 0 0 0 0 0 0 599.1257_254.9 C07125;C11566 Temazepam;3-(4-Chloro-benzyl)-5-(2-methoxy-phenyl)-124oxadiazole 2M-H;2M-H Multiple InChIKey=SEQDDYPDSLOBDC-UHFFFAOYSA-N;NA 599.1257 254.9 4;4 599.1898_19.3 0 0 0 0 2950836.488 2922283.623 0 80393.04097 401419.0885 432385.4062 485652.7959 795684.6977 1523453.24 246995.0046 111378.6425 458112.6525 231968.8314 0 182373.6446 0 331724.3714 566873.3431 52264.63311 399255.479 3666771.93 2488297.236 116385.4597 378147.8888 129020.2192 1297641.695 233319.9749 469570.6711 513275.3726 89409.63488 153061.5028 758245.1398 424490.8802 223659.5959 0 450836.0584 66648.29261 427981.8992 258906.0885 203627.0294 2453033.578 2582824.936 0 0 0 0 0 0 277938.3536 19336.70321 509875.4673 0 92098.58131 159245.5907 266307.6991 545834.1747 16837.82273 204198.0349 2135220.613 292679.9214 85065.78568 66817.4623 0 375018.1348 317779.3591 1104341.067 0 1315203.138 60438.31371 15030.65104 1468915.752 438601.5498 869261.5755 0 95923.02552 780246.8245 382222.9695 696029.8834 557006.0584 2123055.064 72107.53747 1060241.206 705521.9753 437112.5743 145340.3662 1159852.347 91243.96824 977709.1314 2534101.619 2729356.344 0 0 0 0 0 0 185506.6223 221818.9643 593246.9297 223866.6031 478983.5956 231232.5 376895.0022 296963.3485 347309.0523 6035327.38 1035741.39 212213.5128 937502.3834 364360.2583 299289.2009 258338.0344 367197.1348 508531.8707 307303.9407 316121.7645 0 202153.8712 257186.8615 317192.4358 2364408.467 608845.8867 316996.0119 394466.8925 1098841.768 1007029.688 705357.651 326827.834 772037.4524 246509.4506 809338.9981 310365.5777 314799.9281 297666.6105 283266.1614 426996.6251 1091262.703 1015477.526 0 0 0 0 0 0 0 0 522870.3765 0 0 0 503954.7592 314469.4219 304917.3988 0 0 683014.7321 1877951.954 1768917.217 2155487.602 696009.2991 200934.2794 1307354.419 0 0 0 970676.2905 826142.6163 0 0 1165376.656 822016.724 2891647.805 1254437.133 0 1251695.921 789662.4414 505474.7014 774411.4171 300423.2489 62435.02567 2327624.176 1750215.83 1656991.93 0 0 0 0 599.1898_19.3 C09734;C10251;C10461;C10531;C10539;C17047;C17416;C17503 Farrerol;Coelogin;4-Hydroxyhomopterocarpin;(-)-Sparticarpin;(-)-Variabilin;Phellopterin;Astrapterocarpan;(6aR11aR)-3-Hydroxy-910-dimethoxypterocarpan;Cnidilin;Isophellopterin 2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H Multiple NA;NA;InChIKey=YHSXPHNOIMTWTH-UHFFFAOYNA-N;NA;NA;NA;NA;NA 599.1898 19.3 4;4;4;4;4;4;4;4 599.205_228.8 0 0 0 0 0 0 0 0 120296.3629 201578.9815 101382.1136 143935.3505 122747.2907 137700.8215 161495.7259 121027.9111 155903.918 155256.3664 164564.9541 183011.4527 141179.0296 212972.7229 156543.6872 204959.5068 231083.2354 214194.5639 159600.3024 124499.9469 224499.839 94254.21562 194600.8282 170206.9452 235207.9217 179634.9529 212739.2501 57958.58667 233866.1239 171509.0258 287839.6698 288736.5274 264315.8085 302568.852 216735.6605 283506.1998 0 0 0 0 0 0 0 0 0 0 0 68365.94799 143680.8836 161506.7718 231605.6342 244895.2797 172402.9801 231128.6048 240031.8765 315868.4832 0 129654.4361 152452.7809 36318.67654 206174.2746 189028.8547 277923.82 307533.225 302118.8148 117542.2707 210880.3686 295884.909 209231.5988 137154.2552 207031.822 17576.78154 191910.1628 144393.0263 201452.0245 0 14099.82456 177494.2689 113561.7119 335107.3901 232059.7048 374593.4702 131375.483 335286.3823 0 373473.5993 0 0 0 0 0 0 0 0 0 94428.12914 151555.6828 80857.75613 174465.6946 246413.7496 260107.6244 38670.57318 297790.1897 0 0 197126.0874 201962.4162 123541.4162 201254.8238 43467.5267 0 0 325546.1198 238788.3153 0 0 312035.4635 181461.9964 200254.8955 0 207054.1757 0 0 165690.2409 114913.4381 199400.5539 184778.2365 0 346487.6588 236619.0432 337605.9937 332816.1597 0 416529.7185 0 0 0 0 0 0 0 0 94993.08337 98175.45478 89053.05786 180338.6495 224292.6389 149063.8311 112205.4427 86202.0365 220525.3735 0 0 0 0 0 253107.956 0 277394.6494 325264.3583 233767.5491 0 0 0 0 0 405826.3044 0 0 336338.546 499006.5253 0 0 0 0 0 0 0 0 0 0 0 0 599.205_228.8 C17179 beta-Snyderol 2M-H Unique NA 599.205 228.8 4 599.2141_240.3 0 0 0 0 0 0 1449474.476 230580.5099 243321.5714 400894.2875 383920.2705 306301.0022 299773.0046 343430.7853 329725.3536 368292.825 295617.1008 319267.7154 337858.5966 324991.5616 398494.0635 433934.2113 300251.2148 391853.5458 415119.513 401965.0626 390785.8283 332792.7481 403309.188 221112.9258 301986.7143 418356.9106 450611.6401 368326.4587 441702.9871 265122.6375 369169.1361 445338.4856 602475.7981 513103.6879 478577.1541 479545.1934 487047.9572 491481.4919 549813.3554 573556.9212 0 0 0 0 0 0 0 0 0 75760.64912 294999.4359 309796.3219 283374.2675 384564.644 337357.0617 407523.7826 401962.9008 546146.1837 929107.9886 285543.8616 403819.8751 281234.128 402654.4128 434992.8117 282740.9951 481672.8901 441387.1229 477819.0323 498233.0315 327207.2976 280429.4837 431005.0697 421884.8754 408748.1539 391241.451 447436.6822 397353.2664 302334.9533 435591.9437 484740.8474 444704.1049 471718.597 303877.2997 524298.2844 470551.1265 213072.993 933698.2097 632729.1204 0 0 0 0 0 0 0 0 0 85912.6465 195671.1927 256131.927 240955.0296 226365.9256 257635.0115 313122.3506 409425.4903 398055.3616 404757.1921 404012.146 296839.3084 238128.5139 346307.5893 380583.7403 561691.3112 388722.7973 407581.4677 445996.3653 0 406506.6839 756141.1652 621709.4085 409599.7675 402427.9711 410345.7096 396602.9026 422853.792 287077.9954 356738.6822 365224.0534 457503.586 694281.7335 669202.3988 584577.6209 412436.5875 393608.382 1141764.552 1057395.142 0 0 0 291525.2514 0 0 0 0 59998.20099 50739.99827 126357.6875 165645.9479 306833.8022 269805.0063 127479.9634 101173.3953 204812.0389 275259.8026 359264.1622 315562.1263 692677.6145 372822.0964 339501.0172 349057.5694 253686.2946 313055.264 236794.9906 777289.762 650939.0835 505273.5968 597849.1236 735454.872 493397.5469 588925.5962 759607.8939 346124.9305 436096.6625 721908.6003 784754.1395 713180.2762 723160.1195 741894.2886 772604.3078 897019.0126 899501.2116 0 0 0 0 599.2141_240.3 C12408 100-2 M-H Unique NA 599.2141 240.3 3 599.2485_52.9 0 234196.3924 328034.0094 314449.7005 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 444664.2371 306928.1662 633583.2988 264230.4058 548977.5753 422467.4507 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 532949.2778 111876.1187 379807.7203 380702.4324 305039.2975 275784.0433 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 81644.18514 0 0 0 0 0 0 0 0 0 0 0 0 0 369027.3151 454223.8798 434091.0873 295254.3586 310439.5121 300223.8811 196542.927 172420.5668 1172370.012 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 309303.3477 271232.9482 333117.1133 253017.7949 599.2485_52.9 C08853;C16542 Bryotoxin A;APC M-H2O-H;M-H2O-H Multiple NA;InChIKey=BSVVZICJFYZDJJ-XIFFEERXSA-N 599.2485 52.9 4;4 599.3177_180.8 4450065.872 23943058.78 18604762.12 19972577.68 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 27929634.43 0 0 0 0 0 19910008.67 0 0 0 0 0 0 0 0 0 0 22840398.4 17519449.86 22117714.74 18174486 22448087.92 25479758.34 0 0 0 0 602021.371 0 0 0 0 1012579.403 759826.7278 0 752506.1142 594692.1825 0 0 0 0 0 0 0 710752.4345 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 624606.3159 0 0 0 29682797.46 21755438.35 17188841.54 20884192.64 21025365.69 20920075.35 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 17103723.05 20632503.55 24771169.8 24186616.74 21438869.59 16415328.55 0 0 0 0 0 0 0 0 8295195.392 11340818.33 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 16163651.66 20072525.21 25861623.32 4122620.411 599.3177_180.8 C11970 5-Oxoavermectin 2a aglycone M-H Unique NA 599.3177 180.8 2 599.3548_213.3 0 0 0 0 0 0 314929.3578 261269.5653 184502.8153 223358.4004 425747.3321 243654.0332 227847.2362 305993.5995 227663.7186 86038.68743 179591.9087 402275.8857 420161.8956 454975.5895 259014.4732 361962.3446 383966.2381 502283.3631 96206.77499 106073.0476 774676.3146 531808.1472 654536.5488 595014.9662 689783.869 717904.9494 428686.3552 706510.8 651554.4373 447336.989 548245.4064 795348.9712 634701.9623 743105.2214 236104.1557 333632.0894 198158.716 283639.5146 97903.4801 99238.82991 0 45997.97452 0 0 0 0 0 0 421124.4624 404292.3342 246904.6551 257711.8062 121691.9123 365339.1391 396633.0645 0 0 297310.9907 346855.7942 426531.8698 386320.8633 1119457.886 438844.9458 384496.2545 452409.766 346700.6035 0 0 392753.9346 432241.3563 157981.6383 482640.0281 462610.2043 496303.8384 336872.4952 409709.9599 443940.0558 492950.3133 279939.8462 317366.3604 330599.7238 616456.5967 348373.8534 519448.9726 348221.2173 562117.1658 0 0 0 0 0 255855.8547 0 0 0 0 272644.7343 326511.5323 347258.7236 556087.2965 467309.0446 601834.8045 360984.3539 310671.97 350290.1089 249363.3508 400043.8681 0 327229.7639 279677.7778 316739.3336 286005.7946 452792.2687 359489.9039 0 0 638977.312 369924.0699 414736.9008 378965.4061 1066571.431 371961.643 384441.4199 239718.034 361808.7988 905710.511 461977.7105 326726.2554 433489.5784 359758.0208 596324.3431 399573.0848 704417.3419 290457.5676 0 0 0 0 75801.90289 0 0 0 0 0 232653.1859 0 0 365907.8355 0 201436.6894 399194.3829 286543.9525 312091.1655 379955.7601 535249.3106 299345.1215 229302.7317 660405.9555 288394.5773 277834.9194 273958.2721 0 0 125204.5504 335356.0606 594462.1448 349146.6158 290827.5941 392404.7018 384793.8731 258418.0352 294867.8266 577446.0615 402778.9393 488236.9978 375114.7833 391370.2133 541499.1962 718355.9261 0 0 0 0 0 476075.1355 599.3548_213.3 C09157 Phorbol 12-tiglate 13-decanoate M-H Unique NA 599.3548 213.3 3 599.3776_230.5 723496.7814 569539.8145 0 507162.8353 917313.4954 1099913.507 1339220.452 1312263.467 1328128.316 1294455.295 1292509.818 958411.1751 1394610.226 1165029.49 1425431.527 1067683.19 925222.1233 1329348.72 1065759.845 1401528.39 1355473.3 1297603.351 1155603.535 1443977.503 1340820.627 1445467.018 1470870.638 1392420.512 1141105.396 1208699.398 1356979.071 914050.0773 1158602.738 828006.4621 1360399.96 1305425.605 1420868.383 871235.8812 366667.419 414111.1561 463210.1055 347201.8803 242071.5196 379251.4191 460499.2083 577719.4146 0 1147216.813 0 0 0 0 305825.4184 360554.6133 381009.0777 615827.246 902235.5823 842768.1167 947271.452 729961.9683 1296200.806 1059889.308 1020469.373 756521.0597 579474.4897 1176125.593 725319.0824 1262494.668 948367.7578 914529.0722 1169289.476 1195616.919 1378635.568 1530781.132 1376281.917 874341.7231 1166322.018 1055185.104 1186406.711 1564056.799 781371.8962 1042155.788 1007526.771 1284854.351 1228012.445 1079691.564 1441046.336 840633.727 1084231.013 993855.7763 939850.6387 1303484.736 1035481.949 1178485.438 0 0 0 0 0 0 190147.5797 293976.1281 386031.6107 565800.722 769434.9526 1017154.516 1317300.678 1011359.793 1279026.822 1484158.151 1259000.279 599213.3634 1053438.719 1220077.055 1144948.035 1036663.708 986067.9397 1139716.902 1060740.593 1012228.968 1158206.807 1217131.778 1148289.366 1254662.446 1112143.883 1102458.312 1135348.912 853777.7637 956341.753 782260.8124 1139093.669 1138332.387 1163124.984 1408702.771 888249.9006 848883.7121 632284.9022 1227414.447 1232849.304 1217570.052 1221299.395 957819.4175 0 0 0 0 0 0 955000.7231 1032315.271 1068659.567 1119321.905 880873.0924 1331612.037 1286559.638 1171047.232 1404844.95 1207421.797 1346570.847 1580351.123 1292675.421 1300028.108 1320675.35 1522059.064 1477632.557 1443013.054 1487534.984 1561274.254 1695028.837 612652.8722 482203.2022 579136.8878 482450.4807 569975.7837 550360.237 537646.4282 682868.1671 681663.0691 646449.4819 652422.6429 472726.0741 717139.8387 594093.646 683424.8002 588404.1883 716173.2978 719149.8743 0 0 0 0 599.3776_230.5 - - - - - 599.3776 230.5 4 599.399_196.5 0 0 0 0 0 0 124169.4718 422088.8372 448303.5779 276250.0203 283130.7321 428641.488 629727.2695 327398.8813 343816.4176 277155.8827 163315.7303 295036.9852 514975.3438 412069.0832 409658.8686 292922.0256 0 625477.2529 0 0 323678.4913 741697.1781 19728.7129 0 538577.4178 332555.0558 0 253842.857 371492.6557 0 476442.3526 136016.6147 160263.8756 428051.5691 341055.3846 175685.4066 0 110733.7448 0 0 0 0 0 0 0 0 0 0 568839.0692 91877.74602 0 367935.4728 432064.5289 477402.938 392244.2953 365768.8934 535339.5524 0 182377.4226 420971.3233 349594.963 123354.9342 414199.9994 64224.37532 716008.5855 445345.9279 0 0 290502.9337 400085.5175 383491.9915 200170.0616 294312.655 95946.36677 419658.0313 179058.4824 458775.3365 342887.5417 403451.2099 297261.571 292820.3418 169324.3813 275028.1726 304654.5354 34532.23047 395009.0215 0 0 0 0 0 0 0 0 0 0 425035.7924 445116.7415 237064.1924 58429.89014 545109.6291 643272.3905 616435.3047 400857.7118 230030.0418 0 225483.3219 340361.4746 515777.1694 234526.7192 234527.9107 348766.6313 289462.6769 244242.5131 0 0 344841.8683 268721.2461 337656.0015 78316.62662 158414.0402 335794.1022 438588.1792 271497.8113 183419.411 277275.7359 721080.9547 754734.1487 107702.3061 305448.8774 242004.8978 296409.8489 324756.5505 404389.2835 0 0 0 0 0 0 0 0 0 0 396939.5432 309305.4126 0 192929.3705 356947.9368 123445.3418 0 0 446239.6913 157350.3865 263890.2684 241924.0214 0 271771.7865 506776.6874 309083.0343 399744.5158 0 0 300798.3834 226043.0516 428777.0222 239428.1431 330534.895 302024.9968 335437.4947 312292.6814 700530.2238 364823.2884 317366.1437 255605.4889 425776.5212 245051.192 120912.0793 0 0 0 0 0 0 0 599.399_196.5 - - - - - 599.399 196.5 4 599.523_260.8 0 0 0 0 0 0 0 0 318356.0444 205497.8 0 495948.3226 632539.7738 259031.5819 0 383564.5476 393415.5776 0 0 0 383769.9986 134047.3024 611140.1249 959734.3197 138781.2302 118586.8547 616285.6922 383101.5822 207280.932 702013.4874 395072.6072 0 737781.729 0 950529.2879 546403.7314 399618.4876 0 0 329683.431 0 542145.4528 0 0 99015.4692 152381.7046 937519.3562 858907.2754 1689725.554 0 0 0 0 0 0 0 0 200817.6751 0 272667.2832 232435.1676 186625.4921 0 0 255035.0176 252984.6797 842068.3423 970826.5751 391747.0666 334470.0218 434575.4226 0 188898.1636 0 374519.7428 582204.2397 0 1418716.492 276448.8753 546662.4858 391483.7263 581393.9291 441949.164 0 0 338206.3356 752549.3062 936480.8516 0 180148.3464 436464.9372 694594.7956 195761.6699 82094.35146 777272.1103 841228.558 697905.6642 917134.8778 373323.3524 0 0 0 1068728.076 0 390077.0679 0 0 326936.2184 0 365575.6236 0 197718.2385 279587.9501 0 0 607161.4433 478647.3177 0 236643.9548 277587.9198 384729.7309 0 0 0 409060.5438 0 0 0 536853.3373 0 0 0 0 0 0 0 681385.1827 0 0 560379.5762 0 0 543708.3621 0 845468.2384 671207.9015 0 0 0 0 247977.9009 214919.0849 0 0 0 0 376247.7273 409071.4204 316377.1288 0 0 0 429905.8374 1403533.482 332060.004 0 277359.2145 0 0 0 0 0 0 0 0 422927.9337 0 0 0 0 0 0 0 1042851.405 0 0 0 0 0 0 0 599.523_260.8 - - - - - 599.523 260.8 4 599.5513_30.8 2275089.303 541674.153 1088704.018 540016.7132 0 0 3258998.2 3763187.687 0 4616722.747 0 3992312.253 1488120.061 0 1963518.941 2912074.216 1009543.52 2032006.197 0 1945737.165 0 0 667895.3789 0 0 0 0 0 0 1145642.268 0 0 0 2435708.466 2701436.165 0 0 2641606.127 1815330.142 1127850.051 0 3840763.456 4049263.553 0 0 2935569.965 784243.6822 415023.7453 0 701062.3705 0 0 1222211.86 978968.8952 4243885.028 2843198.322 3096586.699 2595623.468 2337522.337 4950958.876 1838977.017 2091970.452 4625261.007 848041.5527 2076376.294 2447844.952 1903915.138 2835421.352 0 2258503.464 3057133.97 3786710.437 1630332.459 724664.1491 2828287.067 1514953.627 3776809.55 1583021.52 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3642420.141 3830175.995 2489067.572 3413153.103 2070707.934 3184995.938 1152992.338 2601136.398 553749.2797 1191300.777 544012.2707 815923.1936 2438405.113 947166.3936 1266448.683 2563438.306 549747.603 1142077.323 957178.552 2519161.598 708295.2844 1020603.475 4728949.203 531819.6063 708201.5862 1190581.63 695298.8126 928301.8899 630477.0961 410238.9799 0 4871931.797 1105375.667 5342891.355 4209656.563 2599544.479 2807799.087 1340118.583 1220036.653 1972635.107 0 0 4534553.139 0 0 0 1115755.31 764673.0887 2353847.888 1230321.204 1528196.451 3058700.389 2003393.262 1875786.119 0 1543378.554 1648683.142 3911820.392 1759996.88 1114734.691 0 0 1432656.1 1446331.158 1202054.356 6023939.943 725654.2008 1067825.808 2946142.723 2086873.565 4444953.863 774443.9278 1301498.343 1461210.726 1136803.839 0 892508.0067 3772087.762 3113424.505 954822.6893 2239684.144 1298562.897 0 1407696.944 659936.4824 1145644.741 1931271.428 1157582.067 0 0 0 0 0 0 868601.4735 790898.627 1145025.033 1181517.08 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34186441.3 30912441.85 29184122.89 33000272.29 30884172.04 25059855.67 19636253.13 34344834.67 26836533.8 27674729.53 19795213.46 23911053.08 30526511.64 27045743.27 27999524.36 36643664.88 23156846.57 33266594.16 30818722.84 29474012.32 27383429.35 24729777.29 32917839.9 31674254.37 34313821.53 32642469.55 27140945.73 31902163.95 37340973.71 26254494.25 28856834.93 32026804.96 31599368.25 31399214.43 40763252.72 33285967.38 30164412.16 32938889.43 27835351.15 27841852.92 6071953.172 5989094.46 1064188.57 0 3247926.502 3544827.378 22845198.01 21822222.97 31477327.91 27906439.85 30853854.41 29908558.53 32181594.68 26951685.6 28051137.95 31541053.07 33643691.43 32084971.75 32309350.25 29715567.28 29278590.21 26636418.26 29190044.49 31330580.31 31383072.4 36943362.57 24872977.71 22174583.58 33318404.15 32272496.87 30334321.34 27681773.9 30096898.1 30994786.13 34446557.05 33650399.45 30815143.17 33544446.82 32244450.28 23401801.43 32087504.8 35140233.08 34945310.73 34303849.6 30921799.72 28113715.33 26922669.19 28290151.44 3288926.457 2535809.069 0 0 6971410.211 7245641.695 24409302.21 16219477.14 32775158.12 31156813.52 27106240.98 35880931.86 35028886.7 41262654.15 40960125.99 25105706.29 25684428.76 26161051.95 36612116.75 27478271.51 26460941.2 29731433.01 34029238.79 31617046.91 30765071.15 33483143.01 26046595.69 23078952.27 31639956.77 29810030.18 18451982.07 25674165.41 32461953.96 32317723.29 31215052.55 18541821.4 34783128.13 26897418.87 27460745.4 30304381.82 34757498.31 32478707.9 31654539.71 30729186.87 34411627.23 34761892.19 26100092.96 26103304.48 6277509.032 6471492.761 3850889.581 4841050.711 8222395.941 8149003.149 19315268.06 20732730.72 34172578.86 29757761.23 27564100.82 30058683.08 32674303.18 35583255.55 34203418.77 27186076.24 24021243.26 30398275.74 41802622.65 38175164.23 32404831.16 31655320.03 28724450.87 29847423.31 27515329.47 22168771.6 23475676.33 31857535.32 22757007.9 29280701.82 23797713.1 26706602.54 31144635.74 34940568.77 29972703.12 27015378.59 38309731.07 27986810.92 29112446.64 31918857.67 34248963.18 31851342.92 37638739.85 29969660.48 28170181.63 8304420.11 8089697.634 5107009.605 24084306.7 600.7017_24.9 - - - - - 600.7017 24.9 4 600.7807_157.2 0 43865.99613 36473.53778 55297.06076 187840.9791 0 0 0 56843.17078 0 0 0 48965.11434 0 0 0 0 0 0 0 0 0 0 0 0 0 77985.29494 0 0 0 0 0 0 0 0 0 0 0 82091.4519 0 0 0 0 0 0 0 51328.3734 53230.61875 73163.93522 26572.605 43000.89668 74856.23653 0 94029.55289 0 0 0 164297.9755 84644.49133 0 0 107704.5432 88485.3503 0 0 137350.4787 0 0 0 70174.93841 0 0 113587.8538 0 0 131019.9902 0 0 66034.69959 0 0 0 0 114075.4693 0 58177.51574 59524.2521 110853.707 34240.84375 77547.34447 0 0 0 0 52357.34453 135001.3165 98325.15708 70155.78048 26413.92273 80830.95065 79922.45909 0 0 186871.5132 110253.6171 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173705.4832 189359.2187 0 0 0 0 96565.91411 0 0 0 67457.51323 0 0 149795.4757 0 0 0 0 0 0 229429.2563 0 129648.5713 14405.39135 24421.27424 57839.99919 105059.4382 16728.51968 0 26858.51139 0 0 0 0 128543.9354 0 118015.8987 0 0 0 0 0 0 0 0 0 0 165484.1952 177855.3327 0 0 129199.567 0 0 0 293273.151 131981.5969 0 167322.8521 0 131052.1904 0 0 158659.0246 0 118182.3856 0 146664.0301 38758.27981 50349.51572 0 600.7807_157.2 - - - - - 600.7807 157.2 4 600.7852_28.4 0 2222378.049 3819718.007 4189973.575 0 0 0 0 858788.634 966349.4982 0 0 1291669.027 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 1658825.446 4754068.164 3908827.915 5069933.414 4641242.91 5679920.399 5322407.945 0 990773.526 0 0 972873.2828 1733533.083 958665.2347 0 0 0 0 0 0 2363591.129 0 0 0 845674.1532 0 0 2449694.853 0 0 670429.9369 0 0 846731.5441 0 0 0 0 0 0 873222.6013 0 0 950487.0049 0 0 0 0 0 5570593.546 5061242.314 4286775.19 2864510.472 5587369.621 6274802.371 469014.1487 0 0 573210.985 511251.9765 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2629222.056 653431.2262 0 1049918.759 0 0 606727.7473 0 0 0 398703.5181 0 0 593575.6333 0 0 0 0 0 0 0 0 5903949.035 5226984.779 2340271.729 5873472.399 5491042.103 5811270.375 0 337538.5552 0 0 0 422317.3741 2545095.611 0 724390.1666 0 0 0 0 0 849874.5143 0 0 0 0 1279508.766 1018633.944 0 0 0 0 0 0 0 1685557.484 0 0 0 0 0 0 0 2392760.794 1795017.859 0 5463841.955 4943232.609 2618467.123 0 600.7852_28.4 - - - - - 600.7852 28.4 4 600.8811_43.1 0 0 0 0 0 0 0 0 244355.87 168107.8239 0 0 0 0 0 247195.8711 0 0 0 0 0 185540.8081 0 0 0 0 591809.0029 0 0 0 285396.8179 0 120748.7093 0 135557.0789 774073.8649 290024.1154 703249.6104 254954.8744 0 351654.7082 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354395.623 0 0 234096.2708 293649.7947 506092.4085 344795.24 0 336949.9572 0 302022.2596 269995.5686 0 284668.8883 0 0 0 224387.5421 311561.1965 299819.7318 0 0 324215.3235 0 0 0 331655.0622 0 0 428261.8159 385346.1302 306488.5106 372577.8892 0 0 0 0 0 0 0 0 0 0 0 0 409135.8002 0 892109.9819 855933.6203 838725.7884 397859.4328 0 8659.121356 0 0 367347.0879 0 314398.5101 340666.1348 0 0 827335.9583 0 0 0 724672.4892 0 0 0 202965.9963 249303.3466 1420025.518 0 281289.6933 258008.5685 372489.3789 448288.5311 0 615549.7515 0 421633.9176 91338.46848 498567.6967 0 0 0 0 0 0 0 0 0 0 0 0 122728.7454 0 0 340272.3665 0 0 0 370061.8023 0 142584.3201 0 194670.1701 288372.2042 0 167981.4595 0 0 188155.4799 0 542128.4089 213631.1462 0 0 0 0 338221.1242 500630.015 56185.28129 0 179849.4236 292554.0834 342057.225 337736.5138 0 0 0 0 0 0 600.8811_43.1 - - - - - 600.8811 43.1 4 600.9671_20.1 0 0 0 0 0 0 60932.80497 54722.2894 0 45582.77855 0 0 0 395004.5218 57864.98972 0 0 272281.3148 0 0 24000.68943 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33932.85169 0 0 0 0 0 0 0 0 91731.45373 103116.8145 128925.9648 120701.0362 143978.1626 107826.962 130032.9683 0 116951.6673 0 0 177120.7627 115328.8396 142103.7024 162155.3578 0 0 424402.8331 132723.1035 133052.5581 116382.9151 95571.87682 0 454370.199 143858.8502 120108.9598 153432.0983 0 96570.78154 112115.4793 133244.5344 0 104113.028 0 0 339459.8243 133468.8058 0 137503.8965 102759.326 51741.17569 46196.5144 0 2178206.134 0 39880.79261 0 72505.61098 150220.531 113187.215 66158.04146 109706.7467 0 0 0 144475.2123 97504.30947 0 0 112175.6345 0 511482.0967 226173.1636 0 142566.0825 106899.7092 105705.9653 114812.7006 117894.0589 136670.5149 0 303360.0607 0 0 0 96155.83419 0 0 0 0 0 134893.7046 0 106082.8427 129589.4509 0 102323.7504 120348.2445 38650.65182 625324.5359 0 1688215.666 0 0 0 0 144062.4696 145253.0314 98367.22755 158928.7149 179191.0207 242332.9689 0 0 185236.3682 0 245417.689 0 150369.6558 0 0 0 126814.4939 0 0 130623.7455 161924.5373 0 0 0 0 0 0 0 0 146315.8596 0 104437.3026 0 0 0 0 0 88101.51447 124298.9619 0 0 0 0 600.9671_20.1 - - - - - 600.9671 20.1 4 601.0543_43.2 0 0 0 0 0 0 0 0 428182.9244 86308.55921 0 0 0 0 0 134946.0591 0 0 0 0 0 178196.3381 77907.45391 0 0 0 186052.6208 0 0 0 337238.7691 0 85329.89048 0 123779.6305 143288.1068 267939.5474 142178.3432 313368.4675 0 1573422.638 0 0 0 0 0 0 0 0 0 0 70611.68264 0 0 0 0 0 338109.6992 0 0 26347.29064 186372.4332 443597.9245 374873.9227 0 334126.3262 0 257183.7829 182806.1127 0 109899.074 0 0 0 0 295701.7123 190727.5042 0 0 269807.4418 0 0 0 336086.9944 0 0 1465684.73 450328.6311 292523.2507 445139.4549 0 0 0 0 0 0 0 0 0 0 0 0 165989.8881 0 491035.817 865108.4883 1193545.741 206308.9568 0 87165.227 0 0 154978.4466 0 182822.668 201276.6625 0 0 1479845.389 0 0 0 799699.745 0 0 87177.27347 135618.5572 148495.2749 541991.6818 0 147454.7004 290866.0533 186680.1901 296488.143 0 681289.8864 0 283097.7637 66676.82389 389030.1248 0 0 0 0 0 0 0 0 0 0 0 0 107766.5715 0 0 420799.833 0 120538.4352 0 442457.1901 0 130333.7467 0 38726.59986 74335.76645 0 0 0 0 229509.8871 0 514462.8763 437589.4733 0 0 0 0 1012960.321 1083301.078 0 215397.1389 205612.3941 200920.2467 270122.2408 275995.6887 0 0 0 0 0 0 601.0543_43.2 C20359 UDP-2-acetamido-3-amino-23-dideoxy-alpha-D-glucuronate M-H2O-H Unique NA 601.0543 43.2 4 601.1122_176.2 37066.56648 0 0 0 0 0 35429.41681 40760.40285 0 52958.0237 40146.62099 33603.99293 30308.59732 68900.82843 77719.06667 119862.0378 23832.64143 116482.4561 43008.15004 42201.31746 65332.37552 42128.87369 78735.66775 143003.644 0 0 0 39522.49001 41790.93543 58600.67718 108505.8792 36073.84796 32703.22228 32829.40182 44112.32052 104994.5454 129569.1054 37340.41987 131016.3887 32168.65091 101159.0059 30954.42162 47808.94318 29522.46297 0 0 0 0 0 0 0 0 0 4675.438135 45363.49896 46428.60581 32962.31232 0 59631.59482 33036.4432 27296.54531 0 103169.6732 32172.0492 60124.28541 0 0 0 0 70250.84301 94257.70805 23748.75341 0 0 44050.82295 0 0 47854.92586 44587.92214 169108.2144 51713.22822 28047.99463 133903.0412 118161.0696 46361.11874 31540.53804 98966.24262 127326.5483 0 133277.1248 51411.4596 34063.78527 35854.99007 34246.31507 0 0 0 0 0 0 0 0 0 37226.44797 121718.1692 62785.29066 103356.8056 115730.0467 112848.2701 0 20939.83316 26429.63674 0 28027.99024 92331.72167 0 65617.8871 69249.80843 82534.36281 28108.13011 0 0 95713.74286 25113.03193 43017.85004 18909.96865 0 67021.0015 57162.01938 23821.90597 63704.45502 0 115651.0919 52399.69624 39756.85338 61082.5035 49147.58756 0 0 0 20446.25449 32788.38765 0 0 0 0 0 0 35471.56934 35231.51002 40386.67703 44878.47402 66919.95119 71157.63959 34664.65238 0 94472.4085 61884.66113 43751.17255 66109.52192 72594.6359 52337.72184 26536.23157 44609.5526 69161.11569 52353.75634 84684.64635 54627.14254 46327.07626 63804.37215 38576.45872 0 0 0 19323.60957 0 70609.2598 0 0 71999.67972 0 0 107717.2081 0 34155.51894 0 0 0 0 0 183161.8053 601.1122_176.2 C10026;C10109;C10182 Carlinoside;Neocarlinoside;Sciadopitysin M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;InChIKey=XBGYTZHKGMCEGE-UHFFFAOYNA-N;NA 601.1122 176.2 4;4;4 601.1965_263.9 297617.7996 0 0 0 0 0 128375.7093 224167.6764 398249.101 303201.1628 478338.493 160777.3269 318823.6709 133611.8823 308628.5875 205481.9931 257921.3427 202926.8413 162279.7197 142115.4189 146819.7931 375944.3187 178621.4325 411099.6822 123488.125 112209.5146 111163.7485 364933.5307 188288.2134 120231.2506 225990.3373 426558.9096 285493.7655 129634.0551 248746.1522 130025.2996 183291.1925 427689.288 483357.541 129850.4808 142251.4279 232261.0881 154233.5092 159575.972 161557.3684 157076.4127 0 26607.21148 27232.88801 0 203109.5806 0 0 0 0 180378.9456 131472.0717 119375.3043 161658.9863 206190.3137 162749.4992 176323.1737 134200.7455 147477.877 126181.7858 112025.2746 218203.7211 264695.3754 348613.2828 400698.5988 284247.0559 452570.7317 381020.1701 273873.8592 138343.4647 362852.1292 320416.4177 171848.381 143675.089 348132.5962 92389.20919 317877.0121 305683.5608 596113.5947 135391.7004 305137.9627 189198.5372 135194.5745 238171.1767 135655.7877 141606.8041 299265.5233 175467.0254 249828.9375 0 0 49442.06356 0 0 0 0 0 0 112374.1203 155740.0363 120987.0996 314713.85 383557.0031 381663.2726 336264.1957 263863.3521 153489.0368 211734.1175 127494.3052 177698.1051 273525.9797 178178.782 244361.1671 327085.3132 148489.3157 535144.4157 318015.1796 222837.0711 133072.2021 272618.1481 102164.6802 172991.9037 181148.4104 137136.4784 178437.1884 192471.9299 334365.3517 150110.3217 194834.7465 214369.6585 118465.0802 138026.9237 101842.1836 154339.5963 159067.2747 558989.0559 473202.2141 0 0 0 0 0 0 0 0 0 0 90128.2652 119904.04 283982.7154 113818.6105 157182.1005 340994.1544 191350.0994 240576.5473 188496.1071 148422.7748 133150.0267 167725.4362 225946.9993 176926.3755 175283.1128 342369.5431 362778.8113 248656.9563 229583.4255 160445.0166 434023.587 145710.4379 142576.4644 233017.6599 162289.8658 258967.2266 272390.5852 142914.8633 148237.5332 290144.7235 150964.7015 139372.2686 286241.3314 674355.2209 548169.0512 0 0 0 0 601.1965_263.9 C05928 (6R)-10-Formyltetrahydropteroyldiglutamate;10-Formyl-THF-L-glutamate;(6R)-10-HCO-H4PteGlu2 M-H Unique NA 601.1965 263.9 3 601.2964_282 19230.17694 0 16465.12896 22986.61718 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10613.10883 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12398.58128 20106.52623 0 0 0 29088.14503 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 51164.7223 0 0 11757.42982 18823.99418 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 601.2964_282 - - - - - 601.2964 282 4 601.3053_272.7 5931515.163 5926734.779 4471288.856 3050466.868 6620890.438 6581903.971 9670829.419 8787465.828 17941245.3 12114036.29 10754111.88 14159847.91 5184923.594 13612063.19 12047810 9183509.667 14435346.45 9817772.68 12614391.32 9168433.734 14784228.3 18070078.12 17153192.76 16879942.87 19734980.29 15772160.33 14045316.86 9321182.626 11413741.45 12737747.75 22697522.81 22202038 18337802.99 18185577.18 28677232.09 17812909.1 21649297.52 22781123.52 22311579.44 28337768.23 31225245.55 29668434.32 28615870.5 24533340.32 22561190.18 29545830.52 10003315.32 3979055.179 28383658.19 18301304.6 0 0 9472818.459 9004696.047 18482402.62 18933146.74 20332866.82 8766512.193 14623134.32 22218998.5 15508385.04 31619341.19 25886701.81 10108702.6 6635770.244 13622637.33 13862941.91 23540892.97 11832200.25 18339744.33 13569747.56 21927938.4 15069508.5 5073545.586 22675207.44 25284639.23 26645203.81 22951936.8 15704294.85 14235123.41 16121801.81 27806621.71 11597169.72 26205292.27 16295136.06 17836546.08 23691183.19 17536056.93 24965919.81 17303707.37 30665164.59 20097585.63 11625299.94 12007041.14 0 0 17531904.34 19045815.07 936355.3533 0 11849127.82 11858412.42 20524332.4 21932014.83 12739548.43 10993880.11 20357221.25 8337764.29 14366614.49 14592604.93 5995266.256 18904626.51 18449037.97 17714745.01 13273474.38 24804956.64 17543933.38 14563045.41 19345215.06 20379308.56 15938538.99 5875386.36 10721441.2 18517721.26 24549702.3 27229270.27 21762844.88 31999987.87 30106446.89 13479298.11 8251973.291 23134289.75 16550191.04 23890398.05 14885957.86 34328655.66 27325130.74 17813926.09 23146845.02 25392682.07 22137797.32 7181164.665 1232923.074 1694583.795 26629086.24 6929949.859 3461666.782 2680826.19 10209769.63 15729293.96 22708614.94 22216649.81 17371939.62 17114298.35 22295493.33 16368557.47 23422627.95 25592004.58 23255202 25801979.98 17420385.36 12130603.51 10636048.73 19396513.81 4972795.284 13735671.5 13418639.77 9644993.019 8910804.076 18219319.25 20773175.5 14196116.93 31599947.43 19601829.57 27916224.65 20745752.39 17162420.51 13906752 25345739.31 12839977.19 4236068.345 15506828.34 22090298.37 26569036.24 20844499.18 13028716.89 23117085.07 11494376.81 6977213.401 5246905.374 18228501.88 601.3053_272.7 - - - - - 601.3053 272.7 4 601.3268_186 1032565.668 1669632.621 1571392.443 1452352.517 0 0 0 0 0 0 0 0 0 0 0 0 0 135242.2027 0 0 0 0 0 0 0 0 0 0 0 1284279.19 0 0 0 0 0 1135596.712 0 0 0 0 0 0 0 0 0 0 1668860.455 1589025.147 1629151.491 1460417.68 1632466.634 1654245.697 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 1318719.039 1493182.198 1385378.968 1132493.779 1312867.201 898469.9956 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1299954.693 1394851.75 1325695.41 1278641.192 1377389.229 1383777.135 0 0 0 0 0 0 0 0 246391.2585 392151.0825 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1306193.884 1796063.129 1498651.983 1579201.531 601.3268_186 C11970 5-Oxoavermectin 2a aglycone M_[+1] Unique NA 601.3268 186 2 601.4387_252.5 2424361.951 0 0 0 0 0 152052.6164 21109.70591 45317.17029 49155.03536 66672.92427 73437.41877 105886.2161 20647.26639 37749.62993 29878.34437 28079.80887 44923.66585 34125.75086 54336.89521 317080.5751 52927.55571 69116.05068 86161.44704 182198.7904 211788.936 228800.1042 113312.2959 34259.07322 96922.74027 237306.885 60793.33605 50013.3729 65038.1096 109334.6458 130460.8555 137660.2634 103837.0728 248644.3128 316497.0204 69660.58997 97049.36061 60428.07585 67621.49976 294101.4956 198506.725 0 0 0 0 0 0 0 0 0 0 0 905808.2988 15996.10259 0 0 33611.35556 289395.2967 691564.3767 0 0 243750.6598 404115.9304 37338.63719 0 89514.05924 0 286782.6349 341717.2191 109006.864 57197.9102 0 400234.7582 0 252805.8589 5324.617927 68753.61352 133643.2653 97019.48464 0 379461.271 67435.97991 152526.5939 0 26372.84769 16243.89248 165955.0672 581736.9413 342000.656 0 0 0 0 0 0 0 0 0 0 0 0 133083.9907 70816.45516 21221.06707 65815.17592 25573.99728 21420.7775 51960.38307 430892.4697 22376.73739 433504.7957 745029.8793 35900.25702 79668.07579 110980.0212 245028.3128 174338.3922 202919.6997 122825.4053 479816.7929 107409.3691 376824.893 194890.5832 192399.4085 32097.24037 277330.292 156704.245 141850.9 46097.79344 254794.2476 143994.711 167246.3056 110734.879 110188.7515 52043.67462 214181.0964 251995.4621 0 0 0 0 0 0 0 0 0 0 68200.36051 0 0 0 88040.666 134133.994 109229.9118 68702.27513 0 0 95381.3165 223690.312 75260.33978 110370.258 0 94546.94013 100694.0219 48421.51151 96257.45943 207224.7439 0 65388.39757 85843.74537 0 54236.84753 138513.038 1555433.408 83142.28479 190950.8246 113614.6837 548187.0646 93286.30626 98999.7319 114432.3535 108705.0852 0 0 0 0 601.4387_252.5 - - - - - 601.4387 252.5 4 601.5753_35 0 0 0 0 0 0 0 993896.9861 946448.1383 1195368.785 749206.2281 1118938.019 1274681.933 1140326.962 1195303.157 1545969.836 1191706.395 1285999.232 720937.9801 413367.6687 1077300.953 1464312.543 368051.3086 1785944.319 656851.9773 1083272.544 702898.2016 460547.1855 970635.5103 0 1874310.738 913588.6208 1252374.622 207576.9143 1083523.692 0 0 0 1032894.296 824803.1477 960171.5183 1164068.433 2245918.186 2872912.498 793596.5497 0 0 0 712116.1116 0 0 0 0 0 823195.4657 924844.5165 0 987127.2075 3143565.47 0 528748.7093 2137690.653 4058342.818 1439635.521 1261272.348 276659.0702 852901.4061 1389287.252 369430.6342 706364.451 843596.1758 1262532.658 374884.6221 0 1083475.134 1629082.11 764226.8388 0 549976.2982 928784.6854 0 0 1254539.438 1322746.773 1348263.86 771564.6559 647622.7936 363874.4497 749619.4506 921145.2764 0 1243622.846 409705.0441 1290496.776 0 0 0 0 0 0 297566.0681 761707.7916 2899902.757 424712.3799 523174.2152 1095233.049 1101919.354 2341488.11 1173253.896 1051038.944 1572041.003 0 937543.2393 870839.1353 699675.2368 1095298.766 751028.655 1111542.437 1264589.277 651554.7806 0 385409.8988 826419.7589 715186.6995 707275.4638 601720.7964 852392.8815 1454873.409 1084612.905 1284914.115 1022438.983 766616.3798 1392540.238 0 1632634.359 1102212.787 792996.7939 809597.7804 3226761.73 1368775.2 1282273.215 317348.2074 0 0 0 737595.173 0 0 0 1130156.753 1372552.184 0 515160.608 606597.2318 844731.9046 1867775.265 0 0 0 2092050.482 1312161.453 1078368.758 0 0 0 775501.376 0 290279.54 0 1577281.772 126661.0506 479764.1074 529318.8021 1017956.199 1244348.216 1395955.768 2173522.409 1385973.305 2211220.739 1482522.229 491425.2897 993065.5242 2007606.912 2421604.265 1166280.428 973163.7968 627045.6724 0 0 0 2738594.815 601.5753_35 - - - - - 601.5753 35 4 601.7061_25.3 0 0 0 0 1336949.299 498833.495 856517.4951 2492688.876 1622582.499 1705276.576 2633260.442 0 3399235.933 2143807.05 0 0 0 1045149.569 0 1821836.644 0 224077.7996 2037066.414 2331162.808 1963822.845 3008351.86 255836.2767 0 1982341.297 970277.8107 1099399.944 747328.7684 502191.8546 0 1582792.731 1308131.664 0 1544189.019 1653393.837 1637042.467 1261310.281 986904.3282 0 919422.1334 697688.3452 1400859.9 0 0 0 0 0 0 1179377.292 995075.7271 1510477.643 3802882.294 2034411.765 2348358.961 0 1903799.391 1092705.222 2860667.728 973627.531 3533438.728 973404.3869 965865.0756 1047825.612 0 1121043.875 2306221.816 1466093.624 1220890.448 868001.5048 892705.9752 626181.502 1896810.545 0 643576.8788 904988.5448 1347488.158 2132654.317 1037578.134 930853.1071 1520319.133 1051916.373 0 520027.5182 924889.3086 154430.938 357340.2746 1467378.471 572709.6673 2381281.393 996015.2472 0 0 0 0 0 0 1559744.889 563683.6244 250519.5327 1950449.352 1618112.659 394750.5119 1016653.678 539890.627 1064820.239 0 2403747.047 0 877800.0114 0 0 2449790.434 4379988.705 1368374.593 2191259.88 1197908.155 1555048.152 834181.914 3480439.001 812322.5124 0 0 2485288.961 1538321.724 0 0 1249901.533 658639.584 1969566.031 240097.4211 1328000.194 1453734.507 0 1801754.604 890058.2617 986734.8037 1867420.984 667819.3493 0 0 0 0 0 0 1753429.784 1136958.143 0 1234749.978 3378536.866 1121881.745 944454.9116 1462862.229 841585.7188 0 0 2025004.382 716815.9076 1134769.569 0 1941173.451 758292.215 1666110.015 2175377.51 0 2297529.916 4330465.257 0 2101794.346 943149.3179 1294730.006 0 710830.0302 1854313.382 0 1057286.058 0 381225.689 1668789.602 665768.7255 1670627.738 386085.1892 2397195.64 609023.0342 0 0 0 2069538.031 601.7061_25.3 - - - - - 601.7061 25.3 4 601.9664_20.1 0 0 0 0 0 0 0 512268.5321 0 0 0 0 0 0 0 0 0 0 0 116094.6039 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19314.56666 0 0 0 0 0 0 0 593696.7168 0 0 0 0 0 54158.72835 37090.11884 0 72085.4211 35859.81525 35905.10755 45538.36823 11373.56207 38840.87215 62275.1087 37267.99406 89134.2667 45288.43707 143164.2761 46054.70046 0 94486.99318 40031.64792 108718.2459 72244.3559 0 34607.27725 42186.73795 18484.86508 57297.07307 85864.16257 0 27600.14653 61617.13509 70688.77123 16114.43074 42835.6531 71548.50146 712692.3153 32598.76957 86717.30482 76870.75858 16772.8161 260359.752 30152.98532 0 0 0 0 0 0 0 0 46828.02416 32677.84949 37691.17778 67026.59381 32132.90926 41445.00744 42987.1015 46379.46481 51562.10674 0 0 31682.97956 567831.079 26804.55405 39352.33952 32100.47778 153477.958 43489.56106 28131.50406 359148.9669 47755.59495 65906.56578 43055.00967 30152.30504 33094.73866 29842.7595 46719.31018 45363.58294 0 590233.4667 0 104293.2578 306368.4835 30082.72201 0 35396.30795 29005.93595 57506.9646 51488.56494 47315.86671 921740.2947 0 0 0 0 0 0 0 37931.37992 36894.31666 23268.31158 98016.70737 24019.34893 22640.98483 407794.1691 25236.71379 0 0 379837.7689 0 206811.8371 0 0 0 23501.40223 1049199.805 19361.3381 37136.6198 28338.69106 52750.91436 23680.38776 48982.56692 27857.30186 24979.20274 335545.8678 0 37946.44161 377197.7323 30856.33319 28276.83576 0 19968.48511 33756.51304 27360.70473 0 0 0 0 0 0 211188.6476 601.9664_20.1 - - - - - 601.9664 20.1 4 602.0743_204.3 210140.5202 90746.63997 85339.69388 105978.9639 0 0 58298.38927 0 0 0 0 0 0 0 0 0 0 38627.46278 0 0 0 0 0 0 0 0 0 15153.68474 0 0 0 0 0 42340.21848 0 0 0 0 0 0 0 0 0 0 0 0 298975.0249 324679.3848 135738.0852 275123.4918 333444.0299 102109.3262 0 0 0 0 0 0 0 0 0 169403.9102 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204295.1803 0 102590.2624 86954.83897 156190.4747 88803.92932 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 55662.07392 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 91787.62857 165296.693 194592.4184 225408.0942 64742.50519 85628.73503 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168880.6314 480418.1669 237675.7405 234413.1712 602.0743_204.3 - - - - - 602.0743 204.3 4 602.0865_203.2 0 0 0 0 0 0 0 0 0 0 0 28040.9995 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 59012.76321 0 0 0 0 0 0 9185.964922 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90249.33083 94037.91164 406081.9884 0 0 84172.18635 0 0 0 0 0 0 124420.1755 0 0 0 0 117194.7966 0 0 400906.287 81701.30833 98001.14859 66011.89994 87183.70789 0 0 70326.91956 73290.1451 0 66871.96411 77238.31271 0 0 0 0 63546.20973 65093.41119 0 75053.50515 0 0 0 0 0 0 0 0 0 45127.81108 0 190537.9812 0 61595.08965 31183.52409 0 0 0 0 0 0 0 92693.0871 0 0 13887.06009 924402.5291 0 0 0 0 0 0 0 0 45862.83993 0 0 0 201785.1375 0 0 0 0 0 193833.4618 0 0 515065.3676 0 0 0 0 0 1485538.333 0 0 0 0 15017.31688 10998.8166 0 863181.9457 0 13658.09434 696320.4514 0 0 0 0 0 44513.15779 0 0 0 0 0 0 0 16197.6141 0 0 0 0 0 0 0 496976.283 0 0 0 0 0 0 0 0 0 602.0865_203.2 C16289 Cyanidin 3-O-36-O-dimalonylglucoside M-H2O-H Unique InChIKey=CXGHPQSURHQOBH-DNMGIONQNA-O 602.0865 203.2 4 602.1976_235.7 0 0 0 0 0 0 167692.4848 111485.3247 129579.8949 122450.7379 108474.1843 103039.5115 120494.3789 116181.7066 109542.6896 124339.8776 120580.9236 140272.7902 105500.0145 128158.2086 137057.7515 107364.5073 123916.9568 176092.3649 111138.3055 131633.4416 116759.2316 141059.815 132496.5082 0 80703.96953 89494.56127 124357.2426 120317.9284 129464.5019 67386.72438 0 109948.8057 134708.1602 90116.61901 128741.3353 106255.6704 127594.1275 115309.2573 111362.6496 143487.5487 0 0 0 0 0 0 0 0 0 208983.9088 152719.8332 150086.8008 149729.5254 159224.3365 199023.7683 146452.3516 106711.1296 123337.5058 103976.6658 136585.9741 125628.5996 106017.4925 108448.7079 132439.8369 98728.02903 116217.0946 137873.9083 124263.9819 134225.1681 101617.9512 132540.2225 127062.9295 159803.6454 100028.1629 110642.2044 133898.9147 118116.754 118245.7217 124592.3267 83046.60257 129528.3039 140766.2703 144929.1385 150833.4192 137375.4655 124741.5109 140878.5071 150248.5332 0 0 0 0 0 0 0 0 0 346346.688 0 158612.0219 137605.8434 75120.11557 115720.1749 147736.3424 17159.67118 136599.5431 70857.65647 75896.99851 69539.44394 103143.4661 0 142339.4093 84278.06213 134224.238 226750.3486 246635.0067 122557.6993 85040.96868 142163.5112 147765.6588 174821.9111 799098.999 176329.9981 140242.2685 122577.4707 153657.5608 0 115732.4468 264522.4041 126804.4775 109126.0443 125245.9392 120812.3545 129460.6741 226075.732 219958.8441 0 732676.0188 0 0 0 0 0 0 0 80415.18994 90039.49553 95524.31049 118593.6157 145013.5961 0 78431.05617 130862.7573 67943.20236 117399.784 116341.6334 137167.0647 109817.0469 114945.361 123839.5022 117850.8832 165085.7539 82953.80544 136371.0867 139781.7643 127919.6661 190305.6861 136697.0458 165712.5359 140210.1599 127247.4769 85913.11353 416071.7838 108509.4268 198349.7931 139814.7386 139843.1181 147012.1899 160786.9326 166369.8596 144648.7166 0 0 0 0 602.1976_235.7 - - - - - 602.1976 235.7 4 602.3063_278.3 0 4892975.356 3908317.486 3918152.083 1677846.642 2109431.364 2702389.826 2011421.468 2389545.253 3372688.042 2303398.26 3340913.676 5164009.228 3367549.424 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1280768.706 3020488.798 1856241.537 2847114.897 6101740.604 3686912.774 2956963 5455939.051 3848585.938 4470872.85 2455452.557 6387601.902 4168199.037 7586274.7 3849204.02 4955769.9 3780535.061 2751785.077 2591035.79 4019215.264 3134476.567 3142240.161 2687865.054 1666810.022 3555060.915 5523228.688 4973660.58 4753121.197 3240897.081 4605686.185 2898362.07 6387302.601 6087224.794 6773074.608 3983111.721 4978925.255 7276553.39 7907247.642 8646213.872 3224750.883 9962837.4 9953524.426 5893010.331 4056914.565 633962.5762 3898527.842 3154755.166 1550046.441 1333039.248 1725067.63 6634370.037 3278672.569 5313267.302 4376880.453 2815359.705 4728388.711 5115429.264 1816213.796 4869718.719 4198189.738 4028704.903 4409586.58 2687493.197 2574318.016 4120164.586 5397152.192 3478713.939 5325924.914 5885333.569 3903403.84 4880638.29 5429519.926 4211916.899 8315837.601 6552892.312 5355321.215 5186231.661 4398975.699 7277658.123 6115362.377 5564920.503 4690897.853 8669333.601 8420693.608 4228397.489 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2187796.225 556930.9913 483010.7505 515946.0833 583659.6511 0 0 0 479934.86 0 0 0 0 636386.0374 0 1718644.607 0 0 600856.3248 0 0 861570.9432 664207.4055 705508.5055 540338.7741 601182.682 0 0 0 0 686361.0714 0 0 0 0 576616.7544 634557.7947 0 0 0 533464.7272 0 0 0 0 848599.3956 0 590186.5634 402873.7575 705438.7894 626490.0301 558630.6522 1001319.416 1418671.918 582110.9961 0 694157.8295 0 634104.6115 922023.1986 681419.8527 451936.044 523497.278 673966.2504 862431.1883 782751.5923 1000561.084 661342.0233 0 0 886614.4302 576667.4162 563262.2406 745671.6117 541374.615 596560.5408 547950.149 501598.7874 457026.8444 639389.873 1751654.034 709332.0023 1242723.001 1320846.243 532824.0926 904024.5729 456330.3766 335643.8836 357710.0054 0 0 0 0 0 0 943402.0782 776984.1899 656458.5253 1032353.727 0 816823.0802 769181.3254 984001.0184 974086.0648 447627.6481 401602.1403 477153.4634 950316.1722 510884.1015 542081.2398 641558.8717 792225.7874 547243.9143 650395.7503 658997.3753 692186.2221 538369.584 706072.6333 612302.1424 0 0 0 0 0 0 613568.2628 461155.1205 0 2285404.452 580132.6752 759520.0365 0 633373.9365 609840.2415 648026.5346 622520.0144 542829.8024 0 0 0 0 0 0 750782.3102 443922.9024 0 1263394.777 499741.5166 879538.2611 491023.5614 656023.26 667430.239 0 946052.5394 322714.3177 609416.6598 0 394560.9519 0 532582.8623 486943.155 0 516576.0668 0 489840.2966 562757.8827 637574.4702 1972402.96 2066172.713 0 430055.6524 864971.4876 881513.3169 0 350697.9105 580516.5821 420180.6682 909033.5085 0 485447.7135 876322.7523 617386.4521 0 0 0 0 604.7179_25.1 - - - - - 604.7179 25.1 4 604.8014_28.3 0 0 0 0 0 0 0 0 0 516313.7605 0 434055.4896 0 0 0 0 0 0 0 0 0 242981.619 0 0 357150.3346 0 0 0 0 0 0 0 955220.7846 0 0 0 0 0 0 0 0 326379.4992 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72347.9457 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 404730.0134 0 0 0 0 0 0 214486.1369 0 0 0 0 0 300399.5804 0 0 0 745266.0237 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316994.1523 0 570931.0791 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361283.6216 340080.003 348521.8943 545724.9484 0 0 0 0 0 0 653883.2222 0 480389.8207 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 604.8014_28.3 - - - - - 604.8014 28.3 4 604.8315_26.8 2900810.973 1772345.872 2891542.233 2287502.707 3042935.147 3674314.91 1486609.055 5383766.002 2344402.206 2277226.033 5370622.699 4819090.316 1017519.706 2997530.109 5335988.841 6314877.812 7897345.856 6463266.135 5956797.671 5486585.13 7135593.384 2802465.115 2980659.808 3454556.27 2387572.793 3170944.466 2516210.797 5339486.776 3303710.545 1668022.266 1544049.048 2966326.951 4698064.932 4998307.204 2572126.228 2048015.287 4079889.013 2583893.119 2404896.27 1126632.67 2201443.278 2880302.74 6050571.3 3487182.701 2744899.385 3048562.461 2332809.368 2550565.82 2740078.301 4368619.514 2717931.877 2646580.536 2412879.404 2192934.37 3920281.858 10154418.3 5921376.236 3526779.037 2069553.203 5940979.189 4737867.41 1742978.114 4817512.462 3048781.607 2725765.744 3145973.468 2555664.154 4910280.267 3867148.583 3320358.172 1716916.369 2261914.678 2355997.345 2229549.355 1412843.352 5303938.748 3235617.806 2791123.49 2934562.103 1376978.124 2209450.876 2138599.521 3280160.321 2290225.247 4320226.521 3915584.839 2952484.459 1867637.569 2877506.542 2863378.465 3248741.896 7456041.562 3872386.176 3768035.721 1519351.644 3600799.352 4823714.793 3737205.529 3247798.778 3189185.286 2167452.589 2032945.914 4345093.484 3629058.398 3612119.86 1997945.59 1851378.806 1969230.093 2405443.447 3356989.326 6670256.642 7393804.271 1995193.599 6692136.601 2198721.434 4562808.49 4617320.659 2905073.257 2345124.813 3319118.2 1901441.95 1760492.344 3368055.601 4178120.499 9158832.505 6413606.199 1903974.404 3621798.133 3573419.239 7690954.03 2747428.036 4709953.426 3796003.63 1745633.468 2762017.17 2981774.729 3501954.499 2403534.985 2642930.684 1755176.715 2351781.667 2612430.525 2373817.857 2861212.927 3617830.278 2818946.073 3288735.906 3393956.177 2273469.34 2043834.478 3957771.418 1644038.369 1831647.988 1752764.334 3364981.792 2569807.952 1402856.291 4692095.548 8798646.642 3276289.803 2002749.516 3684944.88 2170236.986 3972102.122 3330812.976 4027270.771 6519304.185 1356228.584 1985788.448 3114654.69 7878361.583 3569638.63 3983835.106 7185687.459 3792445.181 2199304.592 5600598.489 3923749.332 1003287.344 5400133.203 2859289.311 3045877.206 3077010.806 3659230.853 1931599.118 3200491.846 2567154.367 4283766.237 3815857.976 4456413.138 2965506.738 604.8315_26.8 - - - - - 604.8315 26.8 4 604.8684_27.3 0 0 1904402.489 1841953.855 0 0 1277514.046 0 0 0 0 0 0 0 0 0 0 0 0 0 0 414414.1562 0 0 1008732.064 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1841433.204 0 0 0 0 0 0 2275683.732 1779692.287 0 2260675.295 3059276.287 2760967.605 1326009.338 1781700.249 0 0 0 840817.9598 1267109.463 0 1116479.11 991646.6493 0 0 0 2056594.52 751875.1987 0 0 0 623444.315 0 1105946.114 1440993.185 1119895.352 0 0 0 0 623993.9523 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2447550.601 1739775.023 0 1526340.771 0 2092133.813 1148533.108 842391.4544 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 540531.2505 869436.7314 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2458164.731 2278598.987 0 0 2145008.261 1602491.319 822101.6652 1107259.092 0 1075878.165 573836.8953 1825013.298 0 0 0 0 0 0 0 0 0 0 0 0 0 910262.2379 1701532.852 0 0 0 1133585.854 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2699739.261 0 0 0 604.8684_27.3 - - - - - 604.8684 27.3 4 605.0234_165.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195418.5268 0 0 0 0 35897.66392 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173326.1108 0 0 0 0 0 0 76027.05929 76871.29726 0 0 0 0 0 0 0 175335.6381 0 51135.11311 0 0 0 0 0 0 0 0 0 0 0 0 0 81591.79942 221961.9941 41692.51717 44621.99792 47451.43431 57090.25362 49490.52026 92850.20048 0 0 0 0 0 72739.43953 0 0 47586.98082 0 74751.11807 0 0 0 0 49950.33129 49771.85659 117771.1972 56124.50043 38946.07063 0 0 0 0 0 0 0 0 0 41254.72724 67389.03668 63555.18902 51342.62586 76381.13903 0 0 0 0 0 0 0 0 66087.89855 48363.72959 76832.84314 239994.2223 66586.86007 74506.43502 0 0 0 0 54753.31577 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 53616.9175 0 43186.88104 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 36205.6931 0 605.0234_165.8 C12862 Nedaplatin 2M-H Unique NA 605.0234 165.8 4 605.1529_35.8 0 6026800.94 19421701.86 19007356.93 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 11714715.57 16110149.04 8769380.292 11118140.58 17339665.27 17237947.32 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 7063248.167 11332652.44 7786139.926 7651781.303 18878687.35 18616710.14 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 2324391.575 0 0 0 0 0 0 0 0 0 0 0 0 0 7715989.072 10155863.07 6240204.707 9270761.127 16488983.41 18350543.55 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 10639855.41 11880953.49 7340925.526 0 605.1529_35.8 C03184;C06900;C17870 Zinc protoporphyrin-9;Zinc protoporphyrin;Chlorambucil;Sanggenon B M-H2O-H;2M-H;M+Cl Multiple NA;InChIKey=JCKYGMPEJWAADB-UHFFFAOYSA-N;NA 605.1529 35.8 4;4;4 605.2354_192 2410894.174 981727.3679 160089.7572 126590.9042 0 0 0 0 0 0 0 40828.37904 29954.52677 0 25549.74254 29829.43646 63391.81335 0 0 0 634059.3987 0 101604.2611 0 0 0 0 427538.229 0 0 0 0 0 81909.87785 0 636647.8286 0 0 0 0 0 0 1109136.55 0 114531.141 0 125133.377 244910.7771 125516.674 536756.4735 228620.005 54421.11446 0 0 0 0 726395.8365 0 0 0 0 0 0 0 0 0 285683.3626 0 717846.3514 406327.1863 0 0 0 0 427076.3762 0 0 347109.4877 269980.0859 152313.8627 82220.28102 427499.6217 0 1608868.008 519268.7418 0 0 0 0 0 260604.0743 473003.9505 0 0 311758.3304 167567.3958 262358.4012 186935.8721 0 0 0 0 0 0 0 0 0 0 0 0 97679.97163 0 0 0 0 356969.0035 0 0 0 0 0 0 0 0 828536.5587 0 0 0 748378.9859 421745.9712 0 430118.6789 0 0 0 0 621226.0421 0 733120.4568 0 0 0 324864.7126 29570.57199 139622.8593 335684.9732 0 9571.144071 0 0 0 0 0 0 0 0 0 804553.5949 1561648.895 0 0 0 0 485284.3157 0 452393.7335 0 0 0 0 72897.59745 25404.05284 52851.49847 0 243971.3029 0 0 0 0 0 0 0 0 0 0 0 230166.0861 464458.6069 116749.8227 385916.3377 1909907.881 605.2354_192 - - - - - 605.2354 192 4 605.3257_179.8 0 1584304.304 1782634.627 2159165.092 0 0 0 0 0 0 0 0 0 0 0 200778.5754 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2153461.165 1647133.368 1999602.76 1084009.173 2131057.679 2340028.846 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 0 0 0 0 0 0 0 1655025.543 1924390.606 1266898.715 892283.7895 1053989.691 2069317.2 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 1171550.4 2022759.181 1357640.229 1428878.773 1948880.17 2007070.356 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 1300938.478 0 0 0 0 0 0 0 0 0 0 2011051.342 1762014.416 1088036.366 0 605.3257_179.8 - - - - - 605.3257 179.8 4 605.3507_204.1 0 0 353784.6788 338328.7038 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 409518.5072 425838.4686 149754.7879 351670.382 448721.122 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 0 0 0 0 0 619406.269 446950.2989 0 153388.1391 365379.5019 355443.2251 0 0 0 0 0 0 0 0 0 0 0 0 0 616273.9636 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295843.2145 266973.614 175106.7453 188554.2779 364163.6346 319897.9216 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 659240.7353 418366.836 676452.5879 345793.4936 605.3507_204.1 - - - - - 605.3507 204.1 4 605.3606_217.1 5233339.12 4557600.216 3864870.887 4055792.373 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 1098204.296 0 0 0 0 3533460.864 1087549.418 0 0 0 0 0 0 0 0 0 0 7695770.659 5031862.913 5109105.548 4349843.956 4973240.104 5045828.533 0 0 0 0 0 0 931968.8049 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5840725.664 6280446.727 4545515.948 3336594.013 4991378.734 4745686.619 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 5334477.822 5372095.455 3774423.285 3380627.183 3797804.492 3763181.62 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 6502932.616 5781970.76 5848457.987 5312466.348 605.3606_217.1 - - - - - 605.3606 217.1 4 605.4036_207.4 3818290.088 2843667.231 3212724.311 2844510.442 0 0 0 0 0 0 0 0 990649.4809 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6854064.705 5310474.933 3618559.385 2131361.976 3749917.269 3880540.044 0 0 2962825.682 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 742488.7876 403247.8574 0 0 0 0 0 650877.2481 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7000190.246 6742567.77 2492389.069 2533395.719 3450373.78 3246824.865 101514.7084 0 0 0 0 0 0 0 0 0 0 1520695.657 0 0 0 3068832.634 0 0 0 0 0 22356.73054 0 1923912.801 218085.5924 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6318598.78 5837685.478 4219689.361 2600939.536 2335474.595 2445616.953 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 5505636.24 5154508.595 4470713.981 3009247.642 605.4036_207.4 C08553;C08579;C08584;C08594;C08602;C15919;C16282 PM-Toxin A;(4R12R20R28R)-4122028-Tetrahydroxy-2101826-tritriacontanetetrone;Antheraxanthin;Capsanthin;Flavoxanthin;Lutein 56-epoxide;Myxol;Caloxanthin M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;NA;InChIKey=VYIRVAXUEZSDNC-QGLVDCRNNA-N;InChIKey=JRHJXXLCNATYLS-BGZKMDTMNA-N;InChIKey=DYUUPIKEWLHQGQ-FJOIUHRLSA-N;NA;NA 605.4036 207.4 4;4;4;4;4;4;4 605.57_34.7 0 0 0 0 0 0 0 0 0 0 0 0 0 503469.4662 2326049.591 0 251874.1245 1897730.709 2039431.358 0 0 0 0 0 0 0 2518722.651 0 0 0 0 2083753.063 0 962609.0654 0 0 0 0 0 0 448223.0653 0 1635746.057 568083.723 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1725513.742 0 0 0 0 0 939375.4275 0 0 0 0 0 794209.6519 1428465.582 0 0 0 0 0 0 0 3689934.506 0 0 0 379519.9687 0 0 0 526202.5882 0 0 0 0 0 0 0 0 0 0 0 781177.3608 0 0 0 742247.2789 0 0 0 0 0 0 0 0 0 1025141.731 676242.2105 0 0 0 0 381454.0636 773270.4998 983778.6739 0 3598510.26 0 647350.8432 0 611249.9953 2376703.527 0 964222.3314 0 0 0 0 0 0 0 0 0 0 0 0 0 1930455.863 0 0 0 497512.2389 0 0 0 0 0 0 0 0 1155652.761 0 0 0 740029.2054 0 0 0 0 656427.9938 0 0 1853767.38 0 0 4179858.63 0 0 0 0 0 801681.3527 849911.9208 0 832534.6032 0 0 0 0 1680364.11 605.57_34.7 C11251 Cholesteryl palmitate M-H2O-H Unique InChIKey=BBJQPKLGPMQWBU-JADYGXMDSA-N 605.57 34.7 4 605.6581_22.2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261678.417 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258305.6911 0 0 0 0 0 0 0 0 0 0 0 560941.0058 0 1365907.104 0 0 0 1171979.138 0 0 0 0 0 0 0 0 0 0 0 413203.3788 0 1347181.406 0 879884.7057 0 479477.0758 289503.7116 0 0 0 0 319889.51 0 249739.0668 0 0 0 0 0 0 0 0 0 0 1335433.852 0 0 1523779.969 0 0 0 765823.1743 0 0 645501.9859 0 1171227.276 841652.596 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1506608.459 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 505658.7858 0 485293.1002 923266.0547 517606.2497 0 0 0 871816.2591 0 851377.031 0 0 0 610879.7629 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 714824.937 0 0 0 0 605.6581_22.2 - - - - - 605.6581 22.2 4 605.7169_25.3 1925370.784 0 0 0 101764.8124 1553153.21 329856.5644 1654904.71 774945.8938 867879.2589 977992.1035 0 0 1274227.776 577684.654 1067867.474 0 926083.2881 317521.9092 1192343.048 1652831.857 554962.2073 1701309.157 398860.2885 972901.2649 562004.1382 1472740.014 1233215.695 1041316.029 1495989.618 1848876.361 2514113.965 0 411952.5032 4190517.905 1170318.635 1190479.02 999921.9698 827836.2729 1154258.852 1808603.299 1338016.516 944744.1666 447794.9213 589609.3576 1168869.222 0 0 0 0 0 0 3827834.121 797693.4669 2729381.102 977121.4507 1846711.897 1138168.9 3071646.431 618730.2163 1373470.386 853080.3459 1261770.529 1609281.506 831152.0114 1065433.105 774077.3876 1993633.253 478031.1208 750739.1379 787318.3546 977736.0435 493450.3842 1166436.802 867588.665 697639.4422 685628.2221 950690.5925 1208851.002 1032855.196 895924.4803 736183.1107 682785.9408 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603495.1469 519150.7428 1416382.585 1424658.817 617605.2834 483101.7665 0 0 0 0 0 362345.2998 0 403148.611 0 0 302490.6346 965443.979 0 0 244193.325 0 926540.3451 844366.1532 821783.6064 848028.2626 675462.1827 591591.2148 0 627813.2306 663880.5985 0 0 280576.1193 547885.9815 0 0 0 0 243915.0775 0 530604.1789 733121.3226 678669.0499 712340.7599 596351.2847 1387812.277 466559.6932 217072.3378 0 1047837.537 1043243.007 2417421.916 1889746.787 1325877.634 1110496.089 1336272.827 277537.9409 714477.4845 881515.7057 2544811.942 0 1995694.135 0 0 844373.1988 769173.2172 1613048.14 374726.0621 389970.0829 404913.3037 0 0 2325617.192 869817.186 0 367955.969 0 0 630025.601 160011.8904 112809.7627 0 0 0 0 0 233428.8575 196608.9356 0 505008.2498 265001.9573 0 607.1591_266.7 - - - - - 607.1591 266.7 4 607.1794_75.2 0 995713.0881 1344183.044 1331145.788 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 0 0 0 673030.5092 1006522.622 254262.2866 657413.5141 884145.4081 620926.7968 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 478982.1098 650103.0932 279186.9967 321148.9432 640546.8645 695084.1234 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 965812.5233 1032171.467 0 435841.6752 1052892.34 1061248.621 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 0 0 0 0 611959.8908 834561.9234 0 0 607.1794_75.2 C08740;C08761;C18354;C18356;C18360;C18836 beta-Cotonefuran;6-Methoxy-alpha-pyrufuran;(S)-Chiral alcohol;(S)-Hemiketal;Dihydrokalafungin dihydroquinone form;DHKred;Griseophenone C 2M-H;2M-H;2M-H;2M-H;2M-H;2M-H Multiple NA;InChIKey=ZUMWPOBUQWYISM-UHFFFAOYSA-N;NA;NA;NA;NA 607.1794 75.2 4;4;4;4;4;4 607.246_274 0 0 0 0 0 0 160130.4008 119417.4174 122856.3945 147253.8876 120364.5741 122848.5642 98404.54149 103142.4334 104196.6535 217203.4467 115214.8422 189581.1032 144709.2132 167728.1339 120139.3044 138377.1164 106490.0076 134056.3349 112891.5224 121316.2483 169608.8951 154771.8126 117553.8225 104575.215 121508.6913 120816.9205 109001.4035 161161.2808 158539.9605 233249.6976 494991.1211 118061.5828 143492.064 130135.7986 133213.6816 138049.4514 139556.4696 188941.1325 130135.4974 231725.5131 0 0 0 0 0 0 0 0 10661.69346 66702.46859 101223.1021 124740.1963 117233.6766 133909.9916 264991.4955 146190.1609 150762.1525 421779.2935 379853.2382 205799.746 174833.6719 91583.84678 227473.4166 198629.3231 117155.1644 196489.5966 212672.2527 173750.0959 177629.997 82531.28198 109992.8078 150509.1388 166625.3822 107023.8634 215683.6797 119580.9764 153217.541 206367.6151 128868.5401 147560.3602 98416.55963 153604.1867 137352.698 87646.40592 176952.9637 336337.5797 140215.167 155866.5213 0 0 0 0 0 0 0 0 262715.207 27117.0913 46759.78315 101607.9905 181216.2795 106363.1337 249068.6155 154000.8613 131056.2784 150557.2216 203955.1299 175401.9587 141735.3351 124727.4624 148241.9932 170034.2118 287832.2854 149569.5745 293787.0423 252396.4283 228505.2135 203829.1311 177878.6231 127418.0623 165774.2047 110023.662 62606.10415 118786.4866 169833.0731 228996.084 274059.0388 203658.5077 252553.2706 238186.7795 174601.3411 164390.8426 144466.294 130793.1246 283398.7017 251149.5649 0 0 0 0 0 0 0 0 0 65655.20266 53603.86111 74156.48978 123727.6747 126721.3757 111299.2392 100971.564 110036.5898 156087.485 108720.9011 108502.2537 166998.1452 83801.36754 201184.7912 89485.30389 172983.533 215680.8654 155356.3479 225773.1087 275407.1799 203683.0108 236625.5823 297984.4787 147921.666 316213.4476 238613.7739 244397.9703 238094.7942 333282.0413 202729.198 202792.5319 219557.6601 190425.4161 161982.6835 563706.1536 601939.0067 0 0 0 0 607.246_274 C15485 2-Deoxymugineic acid 2M-H Unique InChIKey=CUZKLRTTYZOCSD-UHFFFAOYNA-N 607.246 274 4 607.3046_198.4 991713.5541 838605.4005 456297.0031 586265.3936 0 0 0 0 0 0 0 79571.71218 71487.35709 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72445.22239 0 0 0 0 0 0 0 0 0 651076.2708 584802.4168 631676.2261 566265.6895 476234.4012 538062.7805 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 704170.4061 656863.7154 455160.0496 485609.3334 431600.2425 448925.5524 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 677582.7415 568486.1783 650378.6866 594341.4006 703765.7426 459465.4215 0 0 0 0 0 0 0 0 62062.96029 0 0 0 0 0 0 0 0 0 0 0 0 0 0 37524.10254 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33157.21826 788574.2559 731542.2908 677603.6687 687873.0215 607.3046_198.4 C11308 Chymostatin M_[-0] Unique NA 607.3046 198.4 2 607.341_179.4 0 1101132.236 864403.4008 598552.4167 0 0 0 169981.6053 166942.6201 182605.6739 203026.8859 153850.4239 198195.2624 0 163104.4864 183103.273 184357.3082 208326.6369 151030.126 153745.9922 226974.0041 0 180319.0671 193815.1087 179091.7271 199296.1738 178378.8576 0 0 158652.1488 204702.2787 0 0 178852.5378 150904.5517 151139.0426 213969.7955 0 0 0 395512.5378 0 0 0 0 0 953522.1235 861257.4211 730044.5883 313203.333 538771.7007 586197.0708 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 482507.2958 552442.2207 311979.4893 322649.7104 377795.069 311841.1708 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124521.3607 0 0 0 0 0 0 0 0 306590.2731 370047.0895 338793.3759 370712.8402 393518.7284 463910.3176 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284290.2062 452181.6689 332403.0375 0 607.341_179.4 - - - - - 607.341 179.4 4 607.3804_205.3 2660735.481 3035077.638 2028408.092 2228429.269 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368492.776 0 0 0 0 0 0 0 500818.6307 0 0 0 0 0 285086.4428 0 0 0 0 0 0 0 0 0 0 2711455.031 1580686.528 2358953.715 1831794.315 1724661.233 1306468.866 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 2897755.786 2760866.033 2091629.356 1369093.771 2081113.704 2079590.907 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 0 0 1824370.572 1984699.769 2452661.54 2643973.365 1268567.15 1039304.126 0 0 0 0 0 0 0 0 107408.0426 181098.1279 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1685974.966 2715097.313 2353324.224 2439675.01 607.3804_205.3 C13847 CP 339818 2M-H Unique NA 607.3804 205.3 4 607.3809_74.3 85262.86852 1099883.528 1345559.683 1617622.483 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 85937.04415 0 0 0 0 0 0 0 0 0 0 1622708.093 1742304.299 928161.4947 290891.499 2058515.97 2042999.431 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 0 0 1746162.478 2107863.669 226924.8387 83325.39265 1891049.669 2066158.126 0 0 0 0 0 0 0 0 0 0 0 0 568754.4321 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1756610.15 1680383.953 0 454893.0587 2042984.155 2058179.798 0 0 0 0 0 0 0 0 0 120247.8134 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1915935.632 2157675.87 437062.2606 0 607.3809_74.3 C13847 CP 339818 2M-H Unique NA 607.3809 74.3 4 607.4696_231.3 3132668.249 31289660.08 14072048.3 10687845.05 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 8808233.139 11598555.21 20265719.78 7054603.156 14454688.68 16814146.14 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 14906882.32 11012942.65 12351185.43 9430246.579 10273741.08 14114333.46 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 18091076.19 10523289.01 13268616.1 9101748.199 6896754.62 7903842.994 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27443701.92 16911843.32 18083932.5 1648722.994 607.4696_231.3 C00219;C09057;C09124;C11897;C14493;C14605;C14956;C15176;C15252;C15367;C17920;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;Abieta-713-dien-1818-diol 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=YZXBAPSDXZZRGB-DOFZRALJSA-N;NA;NA;NA;NA;InChIKey=IKXILDNPCZPPRV-RFMGOVQKSA-N;NA;NA;NA;NA;NA;NA 607.4696 231.3 2;2;2;2;2;2;2;2;2;2;2;2 607.7362_25.7 1804715.367 0 0 0 370647.1569 1327938.523 336499.9559 1575478.069 1243324.104 388941.9001 452747.057 454953.7148 952395.466 376293.4862 764929.335 509217.7419 734150.3558 281485.1454 362912.8795 675359.6787 539700.3948 536947.672 887830.4546 738273.8404 641499.845 479172.8594 405316.0089 644410.0262 764967.1878 1569124.184 1070288.937 419756.7163 1645990.775 522906.3222 1164444.15 556694.7061 628825.2254 638613.8537 441803.1362 461215.3191 431192.7227 387346.0377 1149505.758 518609.4765 644670.2918 374290.4269 0 0 0 0 0 116936.871 484453.392 444845.6086 506877.1964 406732.3777 621016.3483 619093.7296 796420.1869 498762.0287 508034.4473 789247.3169 604499.3065 696388.8241 550805.5055 775289.7804 635083.3545 926116.6044 1538213.671 751208.2923 645471.3211 574227.1091 713147.4964 560897.8733 432225.3193 2769372.774 384850.4021 658622.7071 518598.424 596188.8106 445299.7391 624384.4572 515748.5328 809394.6429 676878.3848 497153.7138 495396.3729 696571.2736 838565.7041 576281.582 444671.1318 1355860.808 403365.802 433022.884 0 0 0 0 0 0 776189.0221 696433.8614 580186.3584 970706.9046 1630731.244 694391.1719 605602.9363 503744.0075 819292.2883 326729.6431 953278.439 408649.7817 492766.9136 514541.605 616129.7147 590120.0642 553852.8797 375281.8306 458455.8194 300976.6408 769633.7315 595360.0979 824254.68 811602.2869 0 1251142.918 754901.3851 657162.9997 189026.0285 2717298.738 398039.5532 796324.6284 433107.2087 753241.3063 559472.8998 416741.813 697104.086 566831.2004 668404.6145 601852.4073 737591.5341 442782.9541 0 0 0 0 0 0 469454.1389 752491.5418 589193.242 919821.1772 1047294.31 1309267.823 727215.3605 655173.0908 908123.9748 270168.3798 1034581.97 1220912.764 629078.9573 588334.7169 1348013.436 343370.2265 1064885.149 621579.4398 202119.3069 663001.2497 543946.2077 659952.5928 889066.8263 649135.0136 433947.0642 1595226.483 563259.7777 694877.8503 943678.1142 399213.3113 613155.2632 919642.6559 463347.899 980545.1966 546637.0105 696017.9522 800198.1128 662388.597 706423.3095 0 0 0 624259.6937 607.7362_25.7 - - - - - 607.7362 25.7 4 608.1624_266.7 255587.8865 112377.2965 156686.699 610420.0273 0 0 122499.607 393735.1396 125800.2818 200188.1369 0 160835.6059 423125.5568 458455.0943 96138.83919 102068.7341 239095.8571 126412.6445 510049.1444 110584.7145 88097.34019 0 205306.4517 224491.4059 0 0 150757.3028 392312.1942 91220.24032 229662.8288 43289.39566 270037.1278 0 287303.9605 137598.7356 0 0 0 0 0 0 0 279275.6762 572831.5297 0 0 134914.1635 0 0 0 0 0 0 0 1294966.926 699914.2948 593366.6794 371770.5466 236758.9639 0 24208.83105 92716.81465 124315.7523 0 0 0 0 886685.8889 0 0 0 0 0 0 0 0 50895.64749 0 0 516783.0359 0 0 0 0 0 0 0 0 441195.674 0 0 0 0 0 0 0 0 299487.3792 285538.6997 302389.8629 297316.2133 311507.486 131549.8175 0 0 0 0 0 0 104151.5151 0 0 0 0 0 158501.7146 0 0 0 0 139622.4785 142449.948 112147.3219 429952.9382 0 0 0 0 109794.9896 0 0 0 0 0 0 0 0 0 0 0 0 345327.5707 0 0 140576.9989 0 0 0 274972.9229 152019.4208 890383.9961 597025.7196 159987.0333 194597.6588 308856.2179 0 0 0 1198247 0 446080.8641 0 0 176136.1079 0 430142.4173 0 0 0 0 0 838711.3068 209137.0212 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 608.1624_266.7 - - - - - 608.1624 266.7 4 608.315_235.2 58169931.07 45065051.25 41019978.28 41843630.47 1616077.586 0 0 0 1544414.42 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1581133.969 1574761.586 0 0 0 0 4135965.757 0 0 0 0 0 4219178.91 0 0 0 0 0 0 0 0 0 0 77365760.38 62771346.77 20573975.58 43290556.91 23065703.26 34584969.67 635462.0764 0 0 0 0 0 0 0 0 0 709389.1639 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 72898099.85 68386189.87 37257527.94 35612620.52 50088042.7 49122389.46 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 32060753.46 26305522.07 59335878.58 44754712.3 58575133.56 48279000.52 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 51538888.25 15248358.46 14306634.76 31116616.35 608.315_235.2 - - - - - 608.315 235.2 4 608.3524_198.2 473854.6105 1393230.051 714278.9925 768684.3107 108124.1876 89416.95186 0 0 0 0 0 0 0 0 0 0 0 0 165927.9588 0 0 0 0 0 0 113747.3792 0 0 0 135018.6314 0 0 0 0 0 292238.5007 0 0 0 0 0 0 0 0 0 0 2124521.967 1127570.595 1509284.385 1207939.871 1143949.468 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1266843.692 0 1360803.491 667939.8226 470235.9525 375548.9679 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1619080.819 794695.9715 1450350.676 820255.0084 553902.3907 284157.0023 0 0 0 0 0 0 0 0 138749.2068 97753.65903 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 505526.2509 692009.588 428972.6715 773184.9184 608.3524_198.2 - - - - - 608.3524 198.2 4 608.3866_198.3 996450.2163 1474495.458 674097.3242 548375.8671 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211796.1269 0 0 0 0 0 192738.7266 0 0 0 0 0 0 0 0 0 0 0 0 0 0 711592.9102 815024.3765 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1158312.297 0 1175267.945 996613.4634 448761.8417 360618.7184 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1344641.39 1120799.414 742364.6701 707879.4353 302294.4952 489105.2575 202171.5497 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 889625.8571 1964063.142 1681547.003 745459.4892 608.3866_198.3 - - - - - 608.3866 198.3 4 608.474_231.2 1686499.63 10463606.08 6922414.031 5853324.815 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 4562898.323 5090398.123 5923383.88 2415919.813 5742651.262 3413596.04 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 3494604.669 5300994.692 4238248.322 4909834.94 5353087.039 3506252.71 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 5568357.389 2776928.675 4083376.624 4606384 3043108.261 3433559.847 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 6904494.943 5897247.439 8304241.444 1449650.675 608.474_231.2 - - - - - 608.474 231.2 4 608.5092_30.9 0 0 2961493.246 1355035.292 0 0 0 0 0 0 0 0 0 0 0 0 0 2705078.29 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 3507152.059 4397793.697 2396438.239 1727128.102 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3634639.663 4594675.475 3153974.338 4015596.695 1570983.416 766225.8304 1922959.603 2453625.022 3016357.332 1979019.593 1802409.094 1243242.444 905676.5419 698314.6308 2534777.461 1710066.221 2467635.345 2464969.903 0 2680611.779 1301241.533 1187003.963 0 1931211.397 0 0 1448062.277 2070937.249 4560391.916 994244.6687 2911684.121 3505231.225 3695369.275 0 0 0 0 0 0 1684713.27 1949692.862 3655319.256 2202998.894 0 2647252.95 1831894.466 1445501.514 2914967.928 0 0 586872.8018 4506661.122 0 0 1257768.294 1847677.872 2823316.476 0 2162995.879 676544.5082 1290707.632 646888.4931 1144205.397 0 0 0 0 0 0 0 995122.6409 0 842232.897 5422044.326 0 0 2684003.357 2437513.99 614759.5684 3276270.071 0 0 2120541.219 0 1381828.785 0 0 1342112.442 2794771.773 2219696.658 1031922.253 1260824.633 1862154.858 2048275.73 0 1704227.16 0 925848.4305 0 5363048.687 0 4149959.916 0 0 1122662.312 1965678.301 0 971456.5262 0 0 0 0 0 0 4234184.642 0 0 0 0 0 0 0 0 0 1829247.975 0 0 0 0 0 608.5936_34.5 - - - - - 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12341299.36 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 14694373.65 6510810.989 7926997.527 11858795.58 6086864.672 14059188.5 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 5103424.752 13613193.05 8915162.933 9035033.64 4126552.458 5225991.447 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 0 0 0 0 0 0 0 0 0 0 0 0 0 11207270.3 17138774.95 12005442.41 2219023.721 609.3195_235.3 C01564;C03325;C10613;C10710;C10842;C10854;C11362 Cetraxate;(6S)-Hydroxyhyoscyamine;(6S)-6-Hydroxyhyoscyamine;Porritoxin;Lunacridine;Anisodamine;6-Hydroxyhyoscyamine;Convolamine;BQ 485;Perhydroazepino-N-carbonyl-L-Leu-D-Trp-D-Trp 2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;M-H2O-H Multiple NA;NA;NA;NA;NA;NA;NA 609.3195 235.3 4;4;4;4;4;4;4 609.3993_298.2 0 218867.468 0 0 0 0 80652.58261 138708.1924 119592.4411 114666.5455 168087.9839 131026.9397 210476.4898 95365.62458 135150.251 180227.2776 123244.3368 255449.1529 178719.3503 151737.1768 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30612.88079 57823.09107 104257.0624 85663.28209 101975.1265 160887.406 35582.27216 39407.41803 122706.8 125996.8808 125456.4232 125303.3335 136622.0863 132238.5075 132302.0202 115538.2466 102637.9661 95018.83154 67156.80215 107120.7087 102903.4015 112768.2514 134802.3858 120471.5703 131695.6531 36434.90101 42682.21984 124146.0231 119228.8772 113142.4374 110629.1895 102186.7858 143099.4891 165804.1026 192140.927 205884.5491 415343.6411 138476.8387 150915.1537 164538.6408 164907.7338 280181.2968 150120.0458 27512.55653 132148.3313 0 0 47190.42748 231043.6911 611.0356_198.7 - - - - - 611.0356 198.7 4 611.0885_43.5 0 0 0 0 0 0 0 0 511086.5044 216655.203 0 0 0 0 0 185850.3599 0 0 0 0 0 237846.8102 138716.1957 0 0 0 213188.1311 0 0 0 397054.0804 0 148109.6678 0 164062.552 296976.2049 285717.1981 197907.377 295661.4337 0 615672.396 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329032.539 0 0 0 180731.8982 462036.2521 225306.2003 0 313562.7896 0 256446.4267 175968.7742 0 90603.64447 0 0 0 0 228022.3902 160582.7431 0 0 324930.348 0 0 0 414166.587 0 0 949036.6703 392113.4552 303098.0168 435821.6902 0 0 0 0 0 0 0 0 0 0 0 0 151716.1438 0 553832.6144 753176.9559 994125.9016 124427.7412 0 25114.37511 0 0 139635.6195 0 131623.0824 217913.199 0 0 1037228.071 0 0 0 814600.5491 0 0 2699.648775 257188.8156 185726.2235 635919.5906 0 171459.8152 141089.2491 573897.6409 333540.7752 0 512107.0836 0 233027.3487 0 409749.6313 0 0 0 0 0 0 0 0 0 0 0 0 153745.1674 0 0 545853.27 0 119848.5525 0 272696.2445 0 91731.60905 0 69003.63025 127066.0605 0 0 0 0 242237.3089 0 444178.2623 368706.23 0 0 0 0 1224063.873 940229.1798 0 206018.035 319271.2688 153160.2314 495230.4525 232620.2595 0 0 0 0 0 0 611.0885_43.5 C20672;C20726 GDP-4-acetamido-46-dideoxy-alpha-D-mannose;GDP-N-acetyl-alpha-D-perosamine;Phenyl 5-phospho-alpha-D-ribofuranoside M-H2O-H;2M-H Multiple NA;NA 611.0885 43.5 4;4 611.2182_282.8 0 0 0 0 0 0 0 636818.7754 0 645462.7146 784394.7248 196251.9122 253614.4006 235029.023 143803.8726 278675.8355 147381.9628 212370.3085 651045.8474 137363.6467 150642.1127 261797.4104 139046.5435 241305.5685 215028.5587 126874.8127 216574.5224 380297.9705 98170.52198 0 175448.5224 155001.0912 167864.3843 208369.9801 149192.3722 138900.5265 218690.9283 229570.0383 144005.7395 172772.4407 131191.2309 270398.9576 121161.8121 132048.4922 184912.7139 240854.3961 0 0 0 0 0 0 0 0 0 828008.8415 261178.953 178778.2547 166982.3066 233847.4813 195582.9935 151607.9531 211319.6747 133739.7353 155447.9548 115416.3948 265442.9422 165822.9802 153590.5295 148151.3411 243373.3107 156349.0427 148742.6037 300086.29 162033.6494 176723.3348 112718.9309 120811.3225 321678.2106 221465.7651 274168.7203 225475.4839 207328.5759 151745.6193 293088.2074 158477.2217 304955.8884 158677.4634 162528.1488 146775.2896 192064.7217 192138.5913 345897.6937 321865.632 0 0 0 0 0 0 0 0 0 817269.6736 87274.18168 88297.71125 173682.5937 113169.9949 311146.8094 137462.4502 253749.3166 163703.7323 99548.44249 220331.1864 237505.2916 118072.4146 341552.8487 140725.4566 192050.2035 234412.6282 164946.537 112271.9231 304919.9086 135097.8835 215304.0448 199176.6477 313596.3636 227586.3997 140176.5327 183411.6433 343726.4694 399469.4645 139536.3669 224528.3199 320226.8632 537656.9941 118607.7257 323849.3191 231037.7767 433176.7731 168519.6927 280301.4838 0 0 0 0 0 0 0 0 0 755742.9734 203332.1145 94364.46497 184164.492 138264.6107 207472.81 172558.8477 157585.4199 105050.6562 316948.2023 307373.1968 232104.6487 105733.1848 244345.9684 130126.7698 104513.3394 160602.6349 306644.8119 256209.8039 235570.7907 272517.718 150664.7661 424657.7928 666899.6162 132531.2376 177917.7272 165327.5005 226658.044 310908.1234 295389.0715 220058.7169 232520.6788 194796.8519 169160.161 374179.9191 124110.2836 0 0 0 0 611.2182_282.8 C02880;C11830;C11832 Protochlorophyllide;Protochlorophyllide a;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 Multiple InChIKey=YXBIPIDDNARELO-UAVVDGTINA-L;NA;NA 611.2182 282.8 3;3;3 611.3784_62.9 837068.036 654705.2279 272604.6987 378912.8318 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329911.5932 686690.2685 433196.9635 334034.4411 556467.4602 443382.7205 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 423865.9226 269752.0777 502691.1007 450510.7367 631161.4408 313796.1245 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263434.7404 388528.6124 220921.8547 524632.6635 231899.8505 318575.0841 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333118.3636 333431.1908 291233.239 1147469.336 611.3784_62.9 - - - - - 611.3784 62.9 4 611.5264_256.3 31017907.74 12228808.36 13587643.89 16770378.66 312911.2841 323607.6294 613456.7695 538471.1104 937099.7562 520988.2255 599660.1352 618443.3401 942336.9554 423936.5291 603911.4393 505869.827 658155.7739 697121.6831 511178.596 813637.4364 632299.75 597214.4291 666974.1473 1853094.952 494222.1652 490145.8991 677825.1586 1061401.615 620473.2976 821549.526 645182.5952 788143.5507 843820.623 762671.1091 898137.3317 817637.8438 876085.2332 1045956.997 965912.9293 687796.9596 930667.5814 914266.0181 912193.7084 1214884.414 702935.462 574815.4713 21994327.76 16723518.08 12026442 6952902.012 16231272.55 17242890.57 195795.4853 420725.3068 920923.4012 572190.1863 858136.5655 563246.9841 1475709.568 568473.1592 1048900.898 783635.8481 1760018.023 1105956.39 767956.1305 684408.0769 1892168.829 3524755.332 612582.6491 722875.2532 954085.3083 616439.5814 498228.4219 514241.2093 1528386.662 1225477.571 952017.3344 2048284.364 779348.4688 1029476.729 1044324.965 1273597.809 998493.2892 1124905.597 873018.1875 1107918.64 874797.2094 2916111.621 1405545.515 826006.0619 1053786.452 2552524.209 564810.9813 489065.4254 25108455.35 31062121.23 11909715.83 14559566.62 18847003.03 23992539.1 0 0 686803.0201 887956.786 761079.9521 543882.2334 1328101.626 1095791.892 325876.0328 1003271.527 392638.1838 918063.599 284056.4835 471958.5452 914917.4725 2725290.669 686092.59 534257.5553 467258.7429 635500.0765 40210.06136 412589.9475 1202658.131 1153810.049 2201808.908 950038.2993 522595.6277 1575771.624 3052904.994 1040276.286 578572.0779 1875625.694 729493.0022 592054.6496 1128087.935 1189588.269 760230.9124 1394316.469 866998.2082 1383755.842 0 267717.9295 21366829.77 20243997.75 18779830.85 9409064.406 13481413.84 13825032.53 298171.1808 325774.6655 881504.3427 480694.7686 1878455.795 743568.1569 629970.0579 683877.8315 920755.0853 1520817.761 1594498.723 720439.1713 1098068.452 549960.174 856727.0825 2227240.116 840415.3632 1779693.389 740903.1866 460427.4346 487833.9326 469702.6061 800719.6446 853968.9635 803989.929 725630.4576 844277.5239 858701.5304 522710.0437 2137930.628 1930930.604 530075.2079 1489163.681 1240557.626 701293.4397 2196902.334 1480051.596 430286.0283 370034.3672 12957050.86 13238316.7 9489696.096 36931052.87 611.5264_256.3 - - - - - 611.5264 256.3 4 611.561_35.8 0 0 0 0 0 0 0 0 0 0 0 0 520003.0421 0 409104.022 367170.9928 119909.0904 0 0 0 338946.7568 641209.157 0 0 0 0 143912.2285 552465.2343 360212.0463 0 152249.4494 381119.4859 0 178510.6113 385107.6839 0 0 0 0 0 320880.0158 0 191146.2801 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 495178.541 0 0 0 319373.4969 0 230980.2543 0 0 0 0 0 0 558040.5099 486718.868 0 0 469215.2578 0 0 0 0 708503.339 0 0 370075.6716 0 0 0 424273.5736 0 0 0 0 0 0 0 0 0 0 0 244035.2697 0 0 0 0 166455.3519 0 690610.8854 0 0 693082.3745 0 111329.2782 0 0 0 0 0 0 0 140146.6994 257473.3848 410695.3383 100890.5238 301106.9461 443977.7193 286214.923 0 0 305405.1399 0 222599.0066 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 402120.009 0 0 0 86488.97463 0 0 0 0 0 0 0 0 0 0 0 0 0 352855.0671 0 0 470423.4715 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 611.561_35.8 - - - - - 611.561 35.8 4 611.7358_25.6 0 0 0 0 0 2489044.574 1263326.694 0 1406905.712 0 0 1965741.844 0 0 0 0 0 1002952.728 0 0 0 0 0 807142.3654 0 1347813.349 0 0 1487133.58 1155842.118 0 1370450.944 0 0 0 2201890.239 1111632.846 2257693.013 0 0 0 0 2117746.867 0 1301968.532 0 0 0 0 0 0 0 0 0 0 1739211.667 1602425.434 1861298.455 1847682.972 0 2162701.663 0 2833794.326 2174166.855 2779127.924 1683643.418 1032560.952 0 989700.7059 0 866687.1709 1733059.045 1541114.049 1372827.71 0 1954269.342 0 1074963.186 1337187.507 1073906.125 1081029.476 1939695.488 2118902.675 1512306.214 1207993.542 0 1685945.108 0 894970.473 0 1262084.704 1815890.975 1472499.56 1061238.471 0 0 0 0 0 0 2522123.967 1664603.33 2186321.614 1363119.838 1423118.234 1718794.34 2190545.249 2458599.949 1569694.196 0 0 414553.7749 1648071.785 2276557.835 1639302.134 1754527.278 0 1296733.733 0 2031428.164 2329833.686 726122.9802 1290259.382 0 0 942489.5512 480200.5313 1212985.22 1180645.595 1309816.37 2198124.29 1569246.905 2194397.765 1929688.363 0 0 1252311.288 1476276.937 1538364.858 943759.945 1224894.935 2150221.89 0 0 0 0 0 0 0 1078997.757 2329297.382 2425862.715 0 3107351.681 0 0 0 0 0 1010055.189 2105902.294 0 0 473012.3846 1481423.41 0 0 1388083.3 1707912.112 0 1107910.507 1295050.046 0 2027374.834 0 1399054.563 0 1341838.392 0 0 0 1320508.351 1339516.385 965772.3324 1249129.517 0 0 0 0 0 0 611.7358_25.6 - - - - - 611.7358 25.6 4 612.0382_198.4 0 0 0 0 0 0 39241.51313 25064.38329 0 17634.24921 17945.67992 17076.68777 28745.29342 19538.99964 26864.65375 20359.26796 17803.02456 20939.43325 18981.4382 35540.5107 23600.65893 90401.54266 48856.6853 15623.00956 0 0 46687.72106 0 19458.63043 105103.0816 192553.831 43229.83551 24064.79116 28576.51807 95516.0387 31310.07605 23683.53969 90906.86411 42870.18326 27309.69829 171441.8424 28148.55199 139076.1542 32217.24359 0 0 0 0 0 0 0 0 0 0 26058.66657 15620.23101 460354.2258 0 0 0 0 4674.738721 0 0 0 0 0 16454.55379 0 15897.5552 24613.87804 22112.67236 0 0 0 110271.8001 6640.097662 0 0 22662.62033 52617.15831 319465.3109 17267.13717 0 0 36618.13769 0 103526.1242 79360.14114 0 26177.35193 56304.62998 0 0 0 0 0 0 0 0 0 0 46662.05635 43323.28938 54327.34143 59993.66684 61726.97168 33277.86223 36628.35789 0 23189.82084 21071.81498 26574.91613 26128.83497 27851.58399 37094.5733 31593.81788 32099.91084 49643.8802 31088.11588 0 0 71578.4845 29270.36448 28198.16677 28346.14374 33433.46284 50577.67937 55252.1486 33070.4599 31163.76593 33928.8045 38552.84037 35364.78706 31792.22821 0 29028.55799 0 27342.75434 28603.29526 0 0 0 0 0 0 0 0 929664.4559 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 0 91995.72697 3787.562309 0 0 0 0 0 0 0 0 0 0 0 0 612.0382_198.4 - - - - - 612.0382 198.4 4 612.2509_199.2 846158.123 362701.3665 223757.6117 336667.7861 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 815003.9359 634461.4165 419215.4824 412735.0745 536314.1716 442729.6989 0 0 0 0 0 0 0 0 0 0 0 366169.2579 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 921607.5564 810036.2056 608259.9973 429847.6106 302419.6008 472721.3603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 713464.3804 518521.7655 414982.0527 410860.1586 390736.5681 307245.5166 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 830930.143 375184.1649 619061.8914 648126.1103 612.2509_199.2 - - - - - 612.2509 199.2 4 612.3314_202 15498984.22 15353753.86 19994370.7 20577911.05 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 22172148.33 22120705.99 15238574.38 12642501.84 18967143.97 19365733.03 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 28928793.67 21344227.11 15842565 12221206.12 19024210.61 18471861.95 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 24954659.83 23475639.77 14915147.78 13373457.94 18829475.67 18714643.58 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 26686344.45 19656372.81 13581155.06 17650720.16 612.3314_202 - - - - - 612.3314 202 4 612.5278_256.1 12650394.82 13154779.9 11583751.12 15954277.6 0 285840.7578 367498.8464 123696.2042 687352.5508 431612.21 459749.9978 520372.7849 807008.4353 328121.4471 507547.9776 468005.7112 344898.5712 566446.5412 353260.1703 843464.2883 575826.2719 413707.4174 404855.7108 1454183.172 418093.9497 393035.5537 702731.2535 526623.9726 429222.3391 806473.1087 692943.9893 613057.0284 735910.8292 678114.3755 747077.9777 517177.1154 820287.3995 737367.1085 633716.8149 748730.3 638139.017 1016131.267 558412.8507 1189494.789 496505.5326 417233.9445 21290448.7 22060339.89 9818730.207 6937545.51 17096660.54 16157607.71 330800.9377 305587.6197 541828.2987 641191.6596 866773.6636 667809.6416 792587.0862 594847.8393 572920.1893 701301.6739 1675717.448 967766.8105 882239.9289 688525.7384 1107293.749 3139994.905 802241.5848 875201.2994 1109001.475 496000.8324 595571.918 576848.1684 811283 1150418.011 932992.5917 2269130.039 585272.6727 1040854.918 972410.8655 1231789.704 1160047.805 931660.9967 636226.1012 996430.7236 750572.4284 1965193.047 939939.7111 831344.2597 1089368.886 1330027.803 647262.9951 584265.0168 17823372.85 25982962.83 10417074.9 16680095.98 18533675.28 10233488.15 224669.14 106283.0292 605900.8623 984360.9128 988209.948 333273.3484 1543435.666 0 599245.9027 1144324.49 447901.6314 551230.5427 515051.8422 560928.4068 955237.051 1274424.588 747490.7129 644244.6451 791283.8438 949418.0936 305573.757 367516.7776 819723.0521 715250.6619 1461954.729 244057.3006 718816.5159 1051860.42 1885926.912 978620.816 738119.045 1294850.284 615574.4309 265204.2919 1488306.521 1701527.299 852944.8779 1537185.365 985828.5965 1003129.739 257256.8945 338048.3984 19093914.22 16745562.24 16403648.51 9219182.123 15028686 14709518.87 56101.97893 113132.4789 533845.4086 234301.5099 2162128.071 569493.5936 588278.8403 426207.584 851240.3228 1488626.546 1416658.445 573255.4218 347247.894 458592.691 675604.5427 2158332.925 488279.4317 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Narciclasine 2M-H Unique NA 613.1265 227.9 4 613.2122_278.9 0 0 0 0 0 0 405076.6144 516231.7642 550946.9449 592675.4219 538145.9621 571345.5382 551304.3508 611850.9492 697149.3704 467547.2268 749846.2663 550075.6885 587418.1207 488777.1386 415119.4665 571464.0799 605545.8508 469305.5113 424963.7738 434422.9476 523467.6443 701232.4469 726183.7048 355778.8905 491454.2489 684100.1113 455453.6788 718753.2229 655889.2096 596967.3455 579996.7966 424299.8382 470282.0816 596590.6066 477336.3333 570456.7294 495482.379 1028008.555 749741.2068 479451.2606 0 0 0 0 0 0 0 0 0 882251.7988 600657.4982 593803.8774 299746.5628 520697.2061 594118.3905 552935.8366 499197.643 379756.624 674754.713 641900.881 666408.7101 685989.7433 710981.0932 640858.149 695174.2173 607804.2038 372292.2948 423721.7548 633807.8711 646332.7509 687506.3186 557765.8594 565799.4228 469110.1439 457997.1169 598741.0419 499216.3064 606075.0729 555623.0228 673766.5888 653400.3097 582269.5411 530329.9477 664750.4311 641849.0381 504376.3951 331234.8549 351324.639 0 0 0 0 0 0 0 0 0 1029969.975 612855.94 616246.7687 666188.7823 676989.6861 537552.0416 509752.5761 490618.8622 577736.3941 529286.0516 566881.4162 640773.5959 687546.4843 709006.927 575393.8293 694899.3954 685269.5808 222807.1222 259124.4082 629337.7083 671226.1657 556766.094 555157.3912 598014.1602 603992.8181 544276.535 590708.757 650204.8815 593708.3214 566385.48 566711.4692 710670.4763 554827.9258 579645.2078 607830.5302 677638.5747 592871.3325 257447.7266 251736.349 0 0 0 0 0 0 0 0 0 209313.8921 251910.2088 707994.1211 571533.9126 524125.3165 607766.0032 562583.9974 538227.9439 671058.9435 479418.4055 583792.6033 535893.3573 630818.1015 589594.6265 677276.0635 651472.9486 326024.5557 352116.994 640903.5333 800900.7122 465079.7862 680293.7378 596729.0485 631682.0718 647203.3172 518730.8349 651080.962 609984.816 556903.3034 635594.8265 672321.5668 688048.5829 562924.4302 676294.3194 625593.8362 168418.4059 0 0 0 0 613.2122_278.9 - - - - - 613.2122 278.9 4 613.3322_202.5 5139906.936 9309685.14 5694542.532 5849392.243 0 0 0 0 0 0 0 1123935.65 0 0 1034727.477 1042933.471 1174128.681 1270225.591 0 1044487.946 0 1199638.5 1052050.371 0 0 0 1075418.821 1045509.529 1038955.677 1030468.8 1049377.002 0 1114961.864 0 1357004.741 0 0 1040747.368 1042438.007 0 0 0 0 0 1034483.665 0 6981981.627 6784012.262 5483905.321 4137532.194 4565743.167 4675149.448 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 5949653.584 5499972.434 2826804.464 2930313.284 4913855.643 4797890.924 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 6175795.716 5944595.261 3506585.862 2412444.454 3172231.66 3070582.958 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 5395669.681 6610378.05 2830532.605 8506442.338 613.3322_202.5 C04859;C07219;C08885;C13554 (20S22S25S)-2225-Epoxyfurost-5-ene-3beta26-diol 3-O-beta-D-glucoside;Zolpidem;Agavoside A;Prednisolone 21-all-cis-farnesylate M+Na-2H;2M-H;M+Na-2H;M+Cl Multiple NA;InChIKey=ZAFYATHCZYHLPB-UHFFFAOYSA-N;NA;NA 613.3322 202.5 4;4;4;4 613.3863_237.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232814.8964 0 0 0 0 0 0 0 0 0 160103.9485 119648.9145 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 77640.26887 51459.88182 52521.37966 35907.33418 44139.97517 48853.33848 41496.97018 35700.23205 44481.52131 61506.19118 36678.19958 57516.62461 47807.35341 34435.07937 53236.02784 33480.18211 26503.67783 0 28076.16901 42857.45349 51005.10571 61414.83819 24210.70461 35278.07253 55607.22786 24345.14863 0 71298.32975 36173.0401 25600.88758 38919.99392 39024.20792 41984.62807 57478.83709 31163.2105 38178.96076 37826.94018 0 35952.41402 28462.39724 34551.49145 0 0 0 0 0 0 71059.79118 0 0 0 0 0 0 0 0 0 0 0 0 0 36506.4103 0 83244.59058 0 0 136149.627 155461.7709 0 0 104228.2819 0 0 0 0 119141.9105 110570.1108 0 0 96790.08176 0 0 90422.19316 0 0 0 29431.18535 62834.21395 120756.3747 0 0 0 0 0 0 29292.29841 29458.2221 0 36911.529 37441.49985 42587.91198 44101.93401 35542.46922 33647.98445 23504.92082 0 45303.176 42112.61767 16521.09964 0 35274.64264 16802.56379 100058.7484 19132.31411 18360.27652 29705.21351 0 0 22802.83889 0 0 0 0 0 62390.91595 31149.27989 0 26589.78805 48307.22803 91650.43328 0 0 0 0 0 0 0 0 613.3863_237.5 C11321 3-((3-Cholamidopropyl)dimethylammonium)-1-propanesulfonate;CHAPS M-H Unique NA 613.3863 237.5 3 613.3937_240.4 0 436741.1722 329120.1265 0 809317.8481 992751.016 1173070.525 1333525.32 1608702.212 1304059.829 1342844.959 1529642.788 1567834.384 1595358.307 1444514.77 1572837.39 1696983.944 1764614.827 1586654.474 1610103.78 1863592.684 1613898.382 1734661.184 1377004.99 1912955.27 1776850.468 1632305.937 1606177.967 1718819.987 1244453.895 1356834.993 1443469.771 1338767.909 1415999.942 1451388.216 1284300.869 1429516.985 1018537.953 503918.1549 496471.2035 465174.3913 517847.1698 441604.1704 428460.9168 553875.0217 615888.4029 0 0 0 0 0 0 193680.5649 208982.6385 646820.7145 845027.3599 1030157.453 1148931.451 1036928.235 1020105.756 1301645.979 1297267.879 1072457.554 1230254.538 1225077.104 1316867.511 1462335.608 1215158.376 1437638.324 1395663.427 1283866.123 1283020.44 1731439.81 1771014.426 1304383.621 1223505.031 1259816.968 877402.6544 1172245.857 1572900.479 1063559.268 1128980.021 1286380.377 1133645.334 1251859.342 1199797.796 1333645.921 1344496.192 1220830.454 1312971.139 1353370.164 1397423.937 1674273.773 1614664.146 0 0 0 0 0 0 96535.0161 302727.2079 351991.5087 886983.9281 1146233.804 1257957.243 1311916.774 1307226.82 1266062.869 1163978.767 1289298.938 1311944.915 1100368.467 1143668.532 1393884.993 1218937.321 1426104.351 1383431.313 1413549.733 1339696.813 1888845.277 1647137.217 1219529.171 1202879.967 1261880.341 1392354.8 1233270.129 975616.402 1159176.247 956016.7399 1392400.53 1169088.205 1225328.075 1511139.992 1215599.037 1026818.068 1329229.941 1331047.705 1382438.446 1348188.505 1845306.888 1217825.732 0 0 0 0 0 0 1069245.631 1163666.017 1081814.547 1365715.357 1438615.274 1661522.915 1549757.2 1479251.118 1550487.427 1463585.773 1672831.971 1589820.939 1595063.019 1702582.977 1738047.87 1641491.557 1655702.077 1716397.424 1739739.111 2069425.224 1916837.398 713900.7535 611281.5577 765557.043 612473.8699 537620.7102 738331.3854 673035.6575 594064.6708 786269.5029 791488.5556 791213.7609 727209.6194 738798.0759 677779.8323 608311.0114 882376.5244 925410.2982 994619.1643 0 0 0 0 613.3937_240.4 C11321 3-((3-Cholamidopropyl)dimethylammonium)-1-propanesulfonate;CHAPS M-H Unique NA 613.3937 240.4 3 613.4149_203 0 0 15978.08522 0 0 0 0 539031.1832 441573.7286 381783.0632 390316.3024 564693.1427 834042.0047 441087.9366 480388.2014 371023.0753 349507.6536 428979.5724 633265.4083 544841.8621 419958.7196 478859.7785 0 717526.9321 0 0 393669.4813 906091.0226 75663.09082 256963.9845 592735.4828 296839.6091 0 388162.4223 462660.7424 197828.2274 512611.6919 342684.7058 272591.3041 482344.4248 418639.4909 394387.2389 189248.5344 270868.2608 0 0 0 0 0 0 0 0 0 0 615175.7719 564054.4339 0 577284.0766 586467.6919 397968.3551 513940.525 424950.2416 495453.5362 0 244120.3718 569284.7378 340861.0341 445504.8852 469885.3556 138237.3013 843434.2177 504392.484 0 0 648126.6864 512552.7883 515343.2853 239478.5575 273568.8928 199124.7348 425102.193 398198.643 581533.1352 277460.8227 385821.044 426038.7973 439901.1415 411951.1014 458971.8983 323092.3804 40939.26929 509208.5702 0 0 0 0 0 0 0 0 0 0 566251.5472 556835.1669 221759.5693 243025.7355 668426.1371 863659.639 955083.0482 520579.2084 267619.4749 266570.8212 406800.2903 457195.2092 492723.3955 418881.3093 345589.3528 522582.2361 371180.4709 541998.2068 0 0 372163.9558 448886.0352 454402.8795 203662.6858 165461.4252 366574.9959 363268.9251 281574.5074 266615.1492 461014.0286 688566.572 698844.0391 262139.6808 386783.2459 238626.6832 413457.4214 393990.5066 447825.4726 0 0 0 0 0 0 0 482941.9263 0 0 390185.2609 442156.8818 0 342788.2549 509374.9833 100970.3401 0 154855.9659 479794.0484 198553.6398 385212.8731 410570.0076 0 390513.6635 676865.8099 400204.7426 574523.7214 0 0 351889.612 0 597503.0622 366548.8098 381971.8411 334614.4753 491450.3595 344256.4617 994299.7247 553535.6835 541781.6444 307047.2552 542660.129 370940.6232 0 0 0 0 0 0 0 0 613.4149_203 - - - - - 613.4149 203 4 613.4423_174.4 0 792114.1635 365173.8793 376763.4938 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374193.473 438695.1326 674286.4543 440455.7456 486441.9495 517698.4892 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378431.4144 0 0 0 0 0 0 0 0 0 0 418915.3507 594709.6959 468397.4807 480326.9738 275635.6325 269765.7779 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340195.625 300394.6477 563106.1121 589344.0581 327543.739 326637.3138 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 434435.278 371553.8546 862792.4564 0 613.4423_174.4 C20623 Caldariellaquinol M-H2O-H Unique NA 613.4423 174.4 4 613.5377_272.2 49732806.31 25010715.49 16794554.29 23541131.27 1139025.428 1477436.313 18586326.52 20154698.82 22160075.95 20166131.46 16285987.8 20596533.3 22278735.04 17825790.17 25062596.6 17067971.49 18931502.41 22168705.53 17570979.29 25718206.02 22045797.69 17245719.67 28407294.72 25096752.95 7890100.732 7721204.714 24347659.45 23344141.86 18871790.83 21642421.58 22349963.19 25577481.48 24250489.29 23820922.31 25710357.3 17665821.48 22767123.28 25553198.97 26564795.89 25885550.54 24853563.73 24141831.02 17411868.82 15866269.12 7200075.888 6819967.165 35844368.71 37183534.99 34323568.2 13937943.3 19432596.16 16804635.62 0 0 15896428.89 20038662.08 16180727.26 18190238.91 19376455.03 17830887.6 18309381.68 16720238.33 18337905.85 18176772.49 22221430.09 25916368.16 26506373.28 32669658.18 16308224.06 24707951.01 22233895.47 21189581.29 9593002.916 8894783.347 25189826.77 26780966.15 21075682.23 28625223.7 22031189.61 21072471.41 24052790.75 24764084.76 19967821 23275676.91 20659455.43 24188462.01 22733870.29 25857154.92 23244056.49 22627377.17 23865935.97 28119892.6 7979290.627 7471373.848 52755540.84 53344678.93 32840876.95 29549272.03 26472092.22 25113481.61 5924722.758 6251122.198 16209355.24 18329345.03 19726099.56 20140887.64 19464699.34 20290415.3 17595258.96 20684791.34 16806461.76 17523700.41 16050851.29 17508655.57 19500433.16 20251345.73 20684489.22 17833818.74 20315216.25 19728190.2 12696564.96 12694774.15 21462590.6 22611986.93 20448615.17 10758337.43 20117005.15 16079282.91 21395018.79 21722328.18 20917992.42 22900896.06 22380306.26 21647307.36 23335599.52 21539880.27 24264488.7 24504208.57 22567409.24 22831797.3 12429375.1 11851655.57 55927937.4 56050037.57 62454500.61 29740234.81 30862130.9 30471053.99 11961319.59 11946479.28 17036474.48 17057504.21 20481332.78 18967092.28 17833415.05 17295011.4 19449141.14 23389241.52 20624457.45 19409402.69 17259602.51 16197775.15 20579482.78 28878042.21 18715530.94 22394814.59 18585196.21 15427161.9 15474415.15 16067182.96 16033555.66 15614380.55 16891396.03 16647528.88 18457267.75 16145993.99 15850182.35 21318621.25 19479154.81 16720159.15 17137083.89 18691277.46 17271245.23 21581084.05 18945176.08 12781209.69 13475933.1 49389231.75 47374827.66 44367988.93 66448472.07 613.5377_272.2 - - - - - 613.5377 272.2 4 613.6422_24 0 0 0 0 45310.16588 0 507679.4105 2995631.76 4253169.331 1742092.738 2851515.194 6078259.359 0 2539256.289 1478837.716 4302113.146 1714448.629 1863790.952 3202302.157 0 0 498686.499 0 1000773.836 1784854.473 2838971.217 6216243.494 6736176.454 1573115.498 40879.43721 428613.9213 485828.4207 1404643.494 482541.164 3004287.161 1792871.639 1076574.835 1425006.813 0 3030850.438 682245.5151 946501.2367 1348639.608 87774.39183 213499.4529 2269907.422 0 0 0 2362439.501 0 0 1161899.956 923041.9823 775965.1836 1230393.72 2850913.694 2462387.134 1747634.704 2075280.857 1096556.228 8269694.614 2965264.685 1331766.605 913416.9118 743692.93 2902060.966 1714604.575 825967.9237 1226225.494 776809.4756 1072962.544 661837.0657 1161533.351 893916.2158 1126277.506 959748.2771 878685.6001 590839.5274 806176.5698 780098.9848 1525695.043 946394.694 1051493.253 1245079.574 2541738.868 1571835.476 966885.1883 1057814.264 983462.2705 883430.1733 984343.1165 1236968.124 1671725.261 0 0 0 0 0 0 1595301.063 448446.1224 1231877.479 1753975.692 1669039.874 1143204.703 778284.9022 1504936.973 1255502.8 1482882.944 94020.40684 0 983113.2336 1025547.192 495298.4419 1996799.538 1034306.449 606593.322 406371.2754 1307944.538 1367736.821 2847254.18 820662.4356 637827.8829 0 240746.8126 1051611.219 1446236.369 755704.8777 0 4437316.637 596136.0561 1103285.481 1072603.215 2799159.077 988366.4928 939043.9078 623216.2099 996768.0732 3436801.734 760746.3041 4144772.841 0 0 0 0 0 0 1130525.03 942597.3062 737344.0617 1016868.365 802185.8035 1705770.687 1095877.421 1094662.119 1190661.723 2001056.166 695568.6932 708044.3311 896940.59 2267028.185 1145637.541 710625.2608 8749302.366 1400033.816 514538.0923 924438.8179 769599.506 940628.6608 2499766.788 979301.079 2103080.8 1598197.226 1083652.668 1121816.794 3400643.583 1334778.164 1009647.939 636443.4362 662709.7163 1614820.026 931314.3186 3454177.969 1385669.843 860482.8978 1013431.129 0 0 0 1978147.84 613.6422_24 - - - - - 613.6422 24 4 613.7505_26 471227.0875 0 650834.3008 0 745432.6256 725972.3509 999942.4104 1678972.778 660602.5446 696537.9457 586228.7181 537164.0246 3321730.619 646321.9615 489912.251 917155.2842 1327851.026 575825.7848 1261985.835 584447.6234 1422780.165 735840.1183 1328972.864 804130.585 853540.0516 624388.8126 579345.2615 1541169.366 625632.7872 647446.452 755660.5203 720081.8965 791241.3775 633452.2957 647216.138 710910.9336 696758.4888 622443.0085 733645.5751 664477.9611 1067063.72 534696.1754 596616.5763 670672.43 1999978.534 543329.7391 0 413220.6284 0 0 2139522.157 1157439.819 1099690.696 572444.9909 655220.5749 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401458.4453 448606.6825 785107.9706 748666.9484 256934.1226 456659.0821 897818.4846 900632.6763 3563981.142 2507447.559 862289.1194 819673.5928 1127301.268 456561.4602 533416.995 505481.8617 350681.981 417943.1275 345114.1045 1705952.477 515580.8894 223316.6488 188202.0986 314982.9473 789758.576 795727.2324 362486.1164 351251.182 703552.8636 506452.1543 249057.6296 677029.0367 615237.5211 392264.8369 1164432.505 491705.6401 452078.6522 481403.5714 139197.4866 145288.4043 943987.8522 849071.6123 841210.752 710749.9797 315869.3477 404710.1878 480826.2416 1082941.97 611681.242 396754.1921 1408897.455 598051.8341 550520.1504 564807.662 511767.9684 953593.7822 344429.0159 572530.1586 397205.8352 577683.4968 411699.8075 271231.7851 606359.998 506051.1611 319797.9419 1185109.788 2509582.465 560238.3221 423971.6156 355622.6219 1253885.055 534314.4072 220367.1887 339744.6788 465449.3453 456574.7081 458445.7057 940043.8208 642020.7779 594397.7975 2332634.496 367440.4502 421431.3316 818808.1848 432819.2143 405426.8751 857652.8318 598698.0877 480850.2758 362752.5657 320809.7081 812844.5294 444760.6486 741165.8459 516810.7273 398403.3607 407367.8439 2218958.469 286451.6017 1765449.443 1530720.905 373307.4804 844583.7805 915275.3537 431697.4281 768877.5899 1331930.504 522087.1874 610036.7371 365771.5933 316370.2047 396419.1678 566468.5451 474690.791 649939.1298 573902.4304 1078989.218 1200076.84 2483791.237 420865.4273 472052.4185 901434.1551 410176.5995 581817.263 463568.5977 836037.5619 503074.9496 367171.9821 343825.8044 1283485.882 336045.7396 286588.5064 338599.4904 290061.4138 980457.9709 578025.8135 279717.0561 92996.09795 573101.0668 707592.2572 300753.2047 1164388.188 495862.8347 114816.9123 923843.5903 1967325.178 396820.7661 484267.9804 1525313.257 580984.0931 2399470.826 623436.307 350018.3596 509198.1541 463695.2755 600402.794 381126.5053 459968.41 1179865.618 270623.9494 239339.2348 429456.9121 2041074.234 418121.5753 662231.0218 1355778.229 670464.2754 1284571.475 841768.631 657408.3618 209689.723 947248.6742 333291.8497 456830.431 408217.708 442118.9412 181579.8535 369731.0187 418480.049 396988.1185 551218.6473 119306.3227 482205.9077 614.8618_26.6 - - - - - 614.8618 26.6 4 614.9846_216.4 0 0 0 0 79836.60808 95531.75985 509844.0548 151605.8793 0 102655.3712 0 164054.5688 271225.3324 284260.1957 222130.7816 167529.5988 353162.6172 169734.2522 191865.8116 133982.656 58038.1474 0 0 0 0 0 141784.9685 96693.10406 65066.2304 250029.0502 200045.2358 174313.6094 148007.8128 170082.3554 154768.8167 177976.6951 0 16895.95356 63824.86248 0 0 0 0 8816.558969 0 0 0 0 189341.0633 1203397.147 0 169699.8512 128027.1567 68663.18734 428858.3684 490256.9429 288783.2063 197929.0233 135325.7045 27368.1574 46726.38462 117905.3024 154075.4413 155714.0271 185073.9679 248865.3448 253523.0219 178690.9368 215230.3972 166120.6594 105793.3395 14955.28656 0 0 0 43745.11529 49884.52777 93812.64148 130247.535 84398.28239 130922.7702 121990.0863 87836.75385 89854.67272 0 0 0 0 0 0 0 0 0 0 0 0 70714.47863 88052.22415 85553.70434 0 61066.82645 60790.96744 103873.5811 100311.0083 95166.5482 85927.13406 79547.25135 91036.6461 73567.58597 73943.32191 56730.42924 62961.64966 72910.13678 83655.6879 93538.35914 103389.6303 95354.94838 92213.34888 94439.91251 81741.17315 51445.28992 50335.99963 78830.55013 70020.09231 63511.59367 60052.80066 80850.97346 102765.71 118049.3636 117752.039 102125.4687 111512.1259 119086.2742 109265.6934 70045.8155 59270.63836 58398.711 63006.35479 73871.29698 82623.56718 0 513995.3012 0 0 109654.3796 0 0 0 10373.6355 6526.431278 149389.2743 142632.7146 121718.7614 110974.3563 123527.9344 84642.28428 110228.8497 83267.6888 19657.39737 0 0 0 0 17133.08764 27256.35784 6862.668467 23238.86575 0 0 8581.816675 19354.42236 0 58618.24894 52087.29348 80672.51617 92992.53601 86555.58234 173361.9013 292984.2467 83067.39267 57164.83657 60229.29508 59381.10966 77313.75974 79485.92429 0 0 0 0 0 220610.8188 614.9846_216.4 - - - - - 614.9846 216.4 4 615.1238_228.4 0 0 0 0 0 0 0 0 0 0 0 0 0 10088.48461 0 0 0 0 180196.5404 0 0 0 0 0 0 0 0 0 0 0 0 75788.48708 0 0 0 0 0 0 0 0 0 0 87320.08839 100350.8956 0 0 0 0 0 0 0 0 0 0 0 0 55156.77215 383884.1714 0 0 152390.1419 0 131745.0837 0 0 0 0 197720.6431 0 0 184215.2796 0 0 0 59344.38233 0 37160.89348 0 0 73281.2178 0 0 0 0 0 0 0 0 115034.0003 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 64062.21988 0 0 0 0 0 252085.6497 0 0 0 0 0 0 195715.146 293699.0663 0 0 0 0 355739.8906 0 0 0 0 0 0 0 0 0 0 0 69635.23116 0 0 0 0 0 0 0 0 0 0 0 0 0 59289.71593 0 0 0 63863.76676 0 37545.52218 0 0 100266.0316 21683.53553 118083.6267 0 0 0 0 0 64014.62596 72800.90218 0 44527.16745 0 0 53837.84207 117438.3043 122455.2304 0 0 0 0 0 0 0 0 0 0 0 615.1238_228.4 C17772;C17773;C17774 Gambiriin A1;Gambiriin A2;Gambiriin A3 M+Cl;M+Cl;M+Cl Multiple NA;NA;NA 615.1238 228.4 4;4;4 615.2445_50.9 0 258862.8184 681250.804 678907.8163 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346400.4891 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 698986.6112 723551.9008 115098.9091 201260.248 757856.1565 751728.7832 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 900912.4455 645037.1966 191123.503 290847.4121 729470.0488 752264.3417 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1292267.474 922304.3454 265077.4458 192454.7498 1493958.216 655395.2895 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 601913.9733 937829.0275 216028.7485 0 615.2445_50.9 C18152 3-Vinylbacteriochlorophyllide a;3-Deacetyl-3-vinylbacteriochlorophyllide a M-H Unique NA 615.2445 50.9 3 615.2663_275.8 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 533213.4722 0 0 0 0 0 0 0 0 0 91992.00555 0 0 0 0 333697.9728 0 0 676118.8616 109329.7111 0 0 0 0 0 0 0 0 0 0 0 332634.9509 0 0 0 0 99059.06823 488681.3297 0 0 0 136141.6025 137505.895 461724.0578 572525.9099 352433.9892 410808.4992 135722.8918 464402.3865 215023.108 646989.7845 144684.6135 539058.5458 416969.8024 0 0 314206.7603 754729.0117 95271.82513 320364.7858 324540.149 408000.1599 0 330162.0172 361800.492 575609.5659 376151.3738 348260.2649 171745.1291 0 1351302.558 0 0 849703.5237 0 388520.9413 524144.0413 652165.5302 790204.4085 501753.0978 153961.642 48141.27886 505809.1072 261238.0959 538887.3859 333662.9971 225807.0592 49118.56669 235715.8191 524482.4206 554070.7371 369119.7718 107901.7485 147101.5129 622243.7549 623231.2623 424861.5143 140084.6847 373532.3285 479009.0134 124180.4796 149067.6328 210547.6295 587483.0423 200189.4004 440602.9642 228288.1288 234805.5259 0 381424.0603 479658.52 267146.1074 112237.2805 178479.9466 460981.8 166305.673 681052.4855 957218.4328 251263.2876 0 0 168710.9157 380961.1491 278464.0586 265561.882 613586.3251 59361.8937 682770.4344 432359.6972 213115.6273 373319.4851 351284.0991 0 85441.18795 131914.7055 163371.4812 104903.5167 409788.6968 221248.4318 153558.6957 376915.1842 119749.304 176980.7408 583496.2852 247775.164 793623.727 360641.863 888909.1105 1034711.405 841338.7852 513433.3672 858758.1439 885809.0507 386499.1735 751547.595 133217.9439 804940.3975 805485.6522 804997.3395 257843.4813 593657.1494 663465.1782 140226.8193 106288.5048 223052.0655 0 615.2663_275.8 C06540 Rescinnamine M-H2O-H Unique InChIKey=SZLZWPPUNLXJEA-QEGASFHISA-N 615.2663 275.8 4 615.3222_285.3 4911562.796 3423034.012 2575766.876 2754180.002 1335727.5 3176879.063 3340985.375 7457286.603 1936142.874 2704127.84 3579026.199 2694294.728 3824115.592 3889738.957 8112960.809 2996071.827 1958393.903 6027983.335 3358786.198 6888166.371 3842877.132 6825544.455 6295070.699 3502379.447 3877271.331 4052788.751 4360772.097 2583961.436 2477189.936 2677230.485 4300138.495 9310723.229 9929462.715 7280305.062 6861321.435 7067255.524 3695181.633 5762320.325 4163962.557 9000048.43 10481307.22 11505068.76 12415968.24 5906341.061 7052504.049 6864319.268 6693250.246 3922287.639 8852151.388 1120424.134 2752947.391 2843676.141 2800630.101 4339194.631 4830421.754 3829323.226 4292450.195 5203482.149 13326520.47 2804277.251 2259847.174 6139354.912 3408154.6 2387806.043 817402.9458 7291495.473 2108664.933 2588620.959 2639184.71 2976346.247 3964028.804 5543478.951 6879063.826 3365813.922 4328172.569 8503933.77 4260137.163 7302918.295 3896054.433 3519143.341 2879264.352 6490436.539 8460660.287 3789459.086 6784467.394 17315019.48 10420510.33 8982187.139 6241340.364 8102138.107 5694426.84 11928444.33 7330369.228 10181550.63 6848144.53 3065898.051 5217540.431 4393150.281 1911600.006 2109243.734 4363519.226 2093687.651 5366637.731 3951615.07 6133784.23 2924761.561 4341594.472 2359671.97 7446153.254 7387623.503 4033207.204 3568246.505 8125827.089 8717407.762 7436840.219 3283997.463 7276956.684 7409307.262 3846519.264 5963498.641 3789015.282 5177928.121 6614673.78 5301174.156 12284502.64 6291197.485 7035755.101 9250899.095 3240240.487 7045641.782 3642725.898 3260611.8 8269964.496 8865398.758 8911863.202 18204586.68 7833210.253 6022697.206 8745001.627 5333064.362 12662215.86 3150166.65 2924045.894 2610357.599 868976.6499 2285386.39 7247017.933 2383092.648 3558332.602 3831471.749 2884036.614 10633087.82 4423752.654 7275317.427 7120092.745 9537229.068 4250040.643 2976147.403 6371735.879 4804504.555 7801759.825 3816081.127 2266023.9 7760390.496 2155909.765 5747082.41 5264216.819 5373119.141 2288770.891 905742.4971 3949043.892 11482500.55 10045128.52 10053219.7 3987114.327 5631249.902 13709311.08 5957848.688 6671298.566 10209582.03 11328962.28 11499230.79 6988298.17 10282971.46 6376489.34 3385340.459 1261444.616 1731231.865 0 3711866.178 3716652.574 615.3222_285.3 C05793 L-Urobilin;L-Stercobilin;Stercobilin M+Na-2H Unique InChIKey=TYOWQSLRVAUSMI-WKULSOCRSA-N 615.3222 285.3 4 615.3364_201.3 196387.6948 234485.1929 207579.5918 173861.8139 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234674.975 365755.9392 184075.8339 0 585938.4437 217840.0725 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 206652.3552 279734.8469 96981.43836 250709.1632 226649.2967 318744.3594 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114897.0283 0 201343.0112 118752.4283 181628.612 414677.5249 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 615.3364_201.3 C00732;C08893;C08916;C16147 Ubenimex;Convallasaponin A;Tokoronin;Glycosyl-44-diaponeurosporenoate 2M-H;M+Cl;M+Cl;M+Na-2H Multiple NA;NA;NA;NA 615.3364 201.3 4;4;4;4 615.3502_210 3782693.457 4174834.777 4423320.931 4419332.469 0 0 0 1423496.591 0 1453629.692 1414280.542 1467060.982 1469579.459 1467083.719 1472190.191 1494078.635 0 1447429.548 1471635.631 1462548.13 0 1482515.069 1624511.801 0 0 0 1441341.627 1551531.665 1453314.3 1451379.096 1514488.495 1473601.588 0 1547100.721 1521007.092 0 1386401.098 1496733.238 1390135.234 0 0 0 0 0 0 0 4940607.49 4665630.697 3974817.63 2115168.834 2817782.138 2872968.362 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 3980905.202 3510490.137 2082684.844 1605415.416 2583742.531 2498459.888 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 3801046.937 3626006.603 2132692.605 2070644.175 3139858.97 2996899.461 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 2757659.037 2944848.47 2219324.464 1560287.31 615.3502_210 C11972 Avermectin A2a aglycone M-H Unique NA 615.3502 210 3 615.5458_274.6 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 1155729.696 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1346225.783 0 0 910652.2231 1165314.341 0 0 0 0 3404059.901 0 0 1991856.016 0 350616.8639 0 0 0 0 0 1526781.785 0 0 0 0 0 0 0 0 0 1081491.171 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1898956.287 1969494.909 1886363.352 2249872.47 752668.7099 2101261.853 0 0 395789.4292 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 520102.9524 0 0 0 0 2550192.61 0 0 0 0 828762.4636 0 0 609603.9309 0 0 0 996265.581 582724.5796 0 0 0 0 1970571.199 2841898.385 1273381.303 2934506.161 1580512.974 1944517.743 1072759.451 727049.6841 349566.3159 0 0 0 0 0 0 598397.2002 883998.8485 1464953.668 0 0 0 795451.1241 1684713.044 948151.4513 0 0 1764399.271 691022.6503 0 0 0 0 655942.628 0 0 0 0 0 0 0 0 0 0 0 0 0 2709691.431 2840302.737 2610205.892 1863697.614 615.5458_274.6 - - - - - 615.5458 274.6 4 615.6378_23.8 0 0 0 0 0 0 256605.0344 0 772530.1377 733312.5481 0 0 0 1879908.4 0 2118526.022 0 1615874.296 3154630.961 2600324.886 0 1010118.691 744417.6854 1217828.649 0 130830.4179 1780613.872 0 472256.6056 1859115.565 283757.7965 3202455.749 530632.5555 847458.8204 1281837.557 1167172.15 1926686.623 2257032.107 132803.7931 1083373.685 1050144.243 173806.0776 0 1468363.443 532892.7971 3512492.692 0 0 0 0 0 0 1161749.983 676294.5283 749178.5162 391006.2033 1177784.512 1204559.456 3822274.229 637362.4929 586010.4947 1452259.223 549276.6713 716721.1035 778983.7242 659437.9223 1251813.616 436255.3637 2052982.782 1608468.062 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234214.7948 150796.315 108394.0077 106661.5933 132477.3798 119478.3425 398177.8372 169171.4952 213287.5815 71431.54255 48232.50481 100098.2061 218912.0835 234354.052 433249.9953 194236.7834 230254.6033 349469.3111 226160.2369 170239.1341 160255.3043 225109.2004 91390.73162 137513.6809 105991.0578 137144.7 162997.7572 230467.7245 159871.4151 152058.7785 213636.9105 267986.541 214430.7785 143982.8746 145846.0756 172218.2134 204365.6305 173746.6549 389120.6948 0 309195.844 0 176061.2741 216930.9254 144535.9065 305605.5163 189454.7235 329561.9215 111673.2978 170877.4148 184243.4061 106239.4635 178030.4061 66832.21909 188492.6231 159654.575 215133.3168 137636.0995 266043.6868 176024.7229 168783.4737 132026.8192 186839.4367 154795.2195 153602.4005 618047.2424 134861.7701 49154.96274 91879.2781 121660.5269 210204.0682 229702.1119 374232.5466 340664.5879 452529.6124 252610.2985 296375.8788 172134.0647 194716.6777 239235.3922 129372.3066 212084.7639 259187.0281 110686.5923 161635.8313 223618.2002 225173.6789 617.3201_285.6 C15657 BILA 2185BS M-H Unique NA 617.3201 285.6 3 617.3631_230 309352.1299 582500.4938 455036.362 514399.6091 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185174.1168 328425.2182 313805.016 406151.1758 648850.1024 672622.8698 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283172.0719 98839.16711 146451.3205 163536.3481 219294.3637 239745.5565 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1536544.979 343765.3978 278416.4196 365237.7726 333870.7012 255061.9936 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222103.0264 334589.9531 0 968188.4499 617.3631_230 C20585 Lolicine B M_[-0] Unique NA 617.3631 230 2 617.5478_26.6 3234414.281 0 0 0 1806462.972 3242984.841 9024387.807 9867785.929 3871358.002 7121104.944 6733509.036 6227779.405 2475401.243 5384512.437 7365872.049 9622175.981 6772351.347 6708140.884 11214366.51 9064701.763 6086959.844 10451209.5 1251286.597 8637824.814 1739003.139 3851525.245 6763977.183 5808160.154 9602788.945 2745411.34 10658611.27 8272827.531 5230447.071 7224531.87 11254498.05 1998765.313 4075817.476 6904521.123 3309177.582 5432219.57 10067327.49 7053614.652 7808226.736 10357805.47 2079942.304 2419113.397 0 0 0 0 0 0 2260854.679 925794.4053 4327844.667 4874253.666 8643101.269 7093606.047 6310122.938 6929548.491 8923066.974 7026947.478 8488683.091 9509256.961 6560115.69 9365079.447 7162414.652 3249277.214 5873111.036 6368602.652 6486883.708 9237618.572 4998802.709 1794287.926 7108992.2 8761287.011 6948691.539 4328806.656 9863726.317 7309825.37 7135052.356 7333212.153 6745780.97 8189193.439 6298990.795 3952975.123 5246136.616 9724369.023 5109475.725 10338149.84 7618257.443 7171078.93 2241293.529 2904443.693 0 0 0 0 0 0 3385216.213 1182840.989 3483969.274 3571233.498 5325979.859 11743083.56 11178324.93 11560026.78 10670745.53 1867882.84 3602395.708 5012458.902 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2570887.766 0 1681432.061 2409269.599 0 0 4191216.142 1375423.055 1913501.282 0 0 3458726.13 633085.4377 0 159449.144 1300416.063 0 2216017.071 3078743.775 2192902.082 0 1283650.809 548138.6251 4046960.219 1786029.888 0 1240239.298 2755673.926 2836673.921 0 1582612.567 1195493.239 3360056.008 2300821.988 1502020.812 0 2661140.536 0 1265144.428 0 0 0 0 0 0 4941722.874 653285.2721 1177891.809 3800610.446 2074977.409 1575805.243 2428132.167 1517959.124 2545993.337 2264047.303 4040910.516 1317794.74 1844350.112 1169683.073 2603857.757 1081495.444 5225716.272 1384239.951 878146.9436 767063.1524 1181012.364 1659932.784 1258325.271 1244468.555 2133706.199 461663.4447 840863.6782 1077315.423 1468157.363 1070609.285 1034444.635 1116971.866 553926.5202 1603941.873 1878072.958 1323477.849 670140.6492 1321912.833 1352000.423 2362821.747 2817407.13 815581.593 0 0 0 0 0 0 2051920.646 0 647303.7511 1695375.121 2355787.239 1658940.076 1013212.388 1303581.368 721102.3542 0 898630.4703 4687046.621 1257244.79 225678.8834 1857227.401 3808083.674 3309065.033 2270681.427 2315913.169 1620325.716 2654170.37 1000754.899 1707629.929 786422.187 0 1324707.583 2443066.367 2117435.343 3064910.295 3228285.314 2627904.432 674714.5154 521565.4997 1573590.321 1851834.827 1721041.016 1018108.712 1891866.679 401309.2557 1899068.653 2333638.896 2647405.022 0 0 0 0 0 0 823781.3834 836520.7323 1254966.558 1856738.412 1633130.613 531700.8027 3258445.506 622749.0406 1356240.309 0 0 1611217.429 1383888.417 1535434.486 2099572.402 3164989.434 349038.1476 325919.1592 1494330.498 310750.7438 1601096.502 1277680.413 0 4320752.484 2095763.902 2019825.26 1162461.037 2002095.355 2521398.632 4124633.477 1545342.467 772775.7051 1667755.938 666143.8536 1988403.724 1791371.753 2322318.665 1492300.43 4456756.46 0 0 0 0 617.6599_24.3 - - - - - 617.6599 24.3 4 617.767_26.2 1282039.297 0 0 0 573559.2931 754753.1768 882469.2225 549520.4952 518607.3211 540234.4742 466598.1997 565937.617 519372.8294 524864.716 506096.4438 611256.8546 893893.9116 441494.5822 439479.3104 535253.1774 519863.5553 574219.3127 468856.6524 869673.6309 575016.2721 442491.9853 604794.5015 430246.5605 602497.224 500792.5108 656566.7622 775935.2005 415685.1983 526359.9177 514595.4374 475665.117 408198.3552 606135.3073 1134683.079 690257.2555 591329.2594 541129.2477 486373.8068 586955.3129 460563.52 541696.5696 0 1913651.999 0 0 0 0 641100.3602 700149.1797 589038.7493 418428.6948 549051.5853 608400.6775 484354.5261 383357.9378 664402.7429 1863809.134 582627.8325 1348142.386 685879.235 546867.1599 425816.355 631335.8259 525076.6863 504578.2558 897066.1904 1430861.613 1161360.044 583987.1008 1061339.671 522373.9674 452439.1381 1024040.199 748769.912 799704.5112 549971.6486 793489.2068 519855.7884 418464.021 763604.5488 226823.5338 480855.3857 556983.9018 558958.479 734931.7907 516487.4076 346459.7084 446474.0171 460023.7288 0 411447.9451 0 708165.8994 0 1803846.037 677082.2758 1083378.41 456299.7931 1126294.988 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618.2874_292.2 0 0 0 0 0 0 0 0 0 37001.42945 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90883.62562 0 0 45770.89823 59994.97412 0 0 42913.52769 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45590.52723 0 50942.05905 0 0 0 0 0 23237.39262 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33002.1521 0 0 0 0 0 23587.95884 0 0 0 0 0 0 0 0 0 0 0 0 27188.2408 0 32204.9806 0 0 0 65523.09002 48478.60701 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27027.63858 0 0 24480.91013 0 0 0 0 59038.99035 0 34876.57214 31885.77927 0 0 36012.16253 45778.5435 0 69378.48011 0 72125.1008 0 53133.31307 0 59350.72105 0 0 0 22463.26357 64650.90194 0 618.2874_292.2 C19989 Taxine B M+Cl Unique NA 618.2874 292.2 4 618.2967_280.5 8755590.098 10001723.31 3287257.24 3550920.659 3522936.955 6379544.82 12447556 11237304.92 8836276.616 14801719.92 6340265.291 15987958.78 10999965.33 14576868.45 15241051.18 10861579.39 9491117.869 12371953.5 15033086.16 15489481.23 19333829.17 12559663.94 16177492.88 20364707.39 6548994.058 5278065.791 19658016.17 10391496.27 12396088.76 17993539.06 16185286.5 12438595.55 32271238.09 22904118.23 13973026.85 16847346.01 14420897.65 14144488.99 13648786.38 13437545.73 22142372.71 10339971.33 12773739.78 16753748.77 6198736.96 16461435.49 9871055.039 7777382.444 4647175.656 0 636204.0221 472054.4284 599787.4377 1481341.76 5421647.63 7896434.717 10052343.02 10537224.67 6905797.919 10870864.58 5817365.792 13672583.57 9247604.817 9473382.09 11499218.67 11662169.83 11585976.84 10920675.8 18073056.27 18734786.08 16247124.69 8822744.931 14462736.11 16968862.52 18768254.83 17202741.53 12714968.91 15425535.58 15145735.81 18028687.79 17040189.4 13444665.25 21711171.48 12640496.26 8425977.65 20881352.73 9642960.412 19998005.66 22798032.31 21447865.87 26961467.55 19331390.18 21142348.16 16466396.9 5793593.866 10090026.21 4913108.218 978210.2517 779078.7014 1683821.87 0 874023.6073 6261225.463 6539563.125 6787546.638 12395721.15 12806807.8 9437421.364 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7739235.101 6596066.096 1420625.706 4202770.819 10344102.59 8053184.354 40957074.98 40173243.7 36418287.88 37409213.97 31540045.56 34436231.12 37058178.64 44552472.71 44580466.94 32472675.62 25825733.67 34662476.36 39074807.21 30780219.85 35092878 30901573.16 40291075.35 36261709.23 32222080.63 39796311.54 42549574.19 38302582.16 40683811.94 36583852.11 17152081 27442233.48 41809257.08 36651362.85 25453744.02 18228250.51 37096310.67 28066125.49 29634465.53 34424933.32 34852834.01 39460876.68 37450687.96 36470168.92 39063500.39 35870472.45 34148611.24 32936106.66 10575670.27 9177774.495 5100500.746 3232611.157 9578600.131 9879274.396 43761457.76 39660482.93 38396585.38 39731882.15 39233743.08 38194939.31 39104542.7 30809212.31 33031406.19 33856590.4 29627015.32 35895766.58 42185818.29 33230543.86 34814420.85 28604431.64 29834384.47 28866982.76 33123826.76 38897819.82 40416769.93 34626303.95 24703422.56 34534701.17 30198565.58 33479473.84 33247245.11 33444852.66 33430941.76 32877747.14 24346012.07 33120113.16 38246008.55 36705700.11 36201858.9 37472546.97 40855266.67 32694789.79 39777747.1 7117242.832 9041241.026 5305994.825 29560812.22 618.764_28.9 - - - - - 618.764 28.9 4 618.9431_44.1 0 0 0 0 0 0 157359.4615 0 436916.5862 205579.6133 0 0 0 0 0 196397.6666 0 157111.3272 0 0 120107.389 220215.7368 171767.9746 0 0 0 207480.2027 326495.4074 0 0 283405.1745 0 196489.9704 0 184538.0412 185155.0649 257711.0569 202498.187 252440.619 0 328770.2072 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253635.5979 0 0 113192.4613 211604.7005 350539.0315 367071.5594 0 216292.5583 0 233061.7854 159582.6698 0 156291.5396 0 0 0 107902.5379 236016.6814 169537.388 0 0 275699.6037 0 0 0 255232.6093 0 0 347978.2295 284336.8987 210089.0165 293762.7863 0 0 0 0 0 0 0 0 0 0 0 0 225159.0408 0 295582.5977 386974.7295 395486.4738 219089.2469 0 147460.8567 0 0 189823.7229 0 162106.9627 209449.2897 0 0 379003.6321 0 0 0 363575.3961 31410.32135 0 124552.6682 139225.8926 143809.3382 335090.2803 0 230831.5283 165004.3305 231011.4569 237726.9279 0 328998.1029 0 217698.4587 114065.5828 266289.0944 0 0 0 0 0 0 0 0 0 0 0 0 155496.6655 0 0 334672.8433 0 165959.8453 0 260767.1206 0 159162.7427 0 124008.3848 151114.1055 0 99862.95947 0 0 193024.7075 0 368393.7489 220517.611 0 0 0 0 407504.0848 418936.681 84357.64675 231772.6674 194656.1289 209194.9436 235987.9022 269867.3777 0 0 0 0 0 0 618.9431_44.1 - - - - - 618.9431 44.1 4 618.9655_144.3 0 0 0 35583.64726 0 0 163721.4549 62893.17297 152614.8546 96533.59773 68639.30393 39819.07977 32692.89611 27919.47696 42955.71877 109013.9751 39594.87113 46847.707 57390.64784 56306.11697 47507.78181 210237.6173 175381.4454 69232.0591 0 0 164285.1142 0 32024.83422 21415.71475 196246.2562 31169.07604 49501.12788 27945.1497 58495.71691 0 118771.9004 40082.65329 83043.14045 107499.2831 212870.5 45734.08035 42653.92139 34604.08939 0 0 0 0 0 0 0 0 0 0 52577.7524 67174.73849 46354.66426 42349.03213 38374.27286 74630.78117 96242.27893 103454.2789 123557.4166 0 19976.98372 103447.9083 27203.19505 100339.0595 170959.5203 45105.53821 78410.01227 53592.63668 0 0 58882.18809 55996.80003 93547.51858 56405.498 97171.40524 131181.0548 72294.73415 58298.05383 28629.71757 164727.1213 34765.08756 50416.65163 182540.2762 134551.5879 0 0 0 0 0 0 0 0 0 45841.30036 39302.5331 36298.18153 52835.27836 38299.57634 73762.49669 39306.65887 0 0 0 75649.25384 38122.56085 0 38849.67995 42803.94257 0 53104.4362 0 89308.7194 38935.73187 43463.08458 0 55829.21725 38886.61547 41200.78348 0 0 39147.22706 0 87974.61991 81770.04059 0 50647.83065 0 0 0 70717.08382 48870.21013 0 43887.64668 0 0 0 0 0 0 0 43355.81437 14263.08591 0 14652.99183 21904.02065 22343.99502 33388.71244 43550.68984 0 28840.68238 24200.19141 100904.367 25951.36616 81856.0238 31709.41296 0 49503.42792 0 24200.88923 126723.9889 120055.6383 27681.95527 0 25256.33924 37966.22531 96871.85008 19368.84716 0 178888.69 33930.91717 37980.00722 27389.56945 26915.7509 200060.8428 0 67490.73852 0 0 0 0 0 0 0 0 0 31607.35705 23983.51886 618.9655_144.3 C01095;C01151;C01182 D-Ribose 5-diphosphate;D-Ribose 15-bisphosphate;Ribose 15-bisphosphate;alpha-D-Ribose 15-bisphosphate;D-Ribulose 15-bisphosphate 2M-H;2M-H;2M-H Multiple NA;InChIKey=AAAFZMYJJHWUPN-TXICZTDVSA-N;NA 618.9655 144.3 4;4;4 619.2954_167.3 4849088.157 6205779.891 6309230.312 6127817.47 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 4794001.685 0 0 0 0 0 0 226184.0163 196795.1667 238049.1112 0 196747.212 218336.2031 0 0 211627.2177 202394.5652 196651.3025 0 0 234659.5297 197808.0644 0 198067.7218 196369.4222 198947.282 197668.8787 197191.6705 196753.0601 197120.3232 225580.8782 205030.5165 196379.5589 196688.3407 226559.8567 302625.4355 0 197245.4734 0 249111.8415 0 197308.6333 0 219570.1605 0 196343.6903 197295.7674 196938.641 460539.2332 4857214.056 435250.7091 5926943.078 3703910.577 2357665.119 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 2321384.196 3229319.595 2225135.84 114519.7188 3501490.672 3763354.288 276689.4229 124174.928 45909.67727 44214.10446 95455.02055 0 44143.78829 0 44245.78538 43846.55435 0 0 0 0 44432.00733 0 0 0 0 0 0 43982.2929 0 0 80001.43138 0 105394.5853 57358.59288 0 44229.55857 47263.45681 0 0 0 44382.81177 45631.24583 0 45196.21279 118802.5662 731290.446 611152.8148 590410.316 184087.3996 619.2954_167.3 - - - - - 619.2954 167.3 4 619.2976_281.9 3441105.795 0 0 0 0 1345507.356 3186241.973 2969452.574 2920390.709 3347994.125 2295611.71 3700231.396 1585551.747 1799201.084 5163079.336 1697410.242 2198708.808 3343030.232 2933373.342 4202936.043 5255599.118 1626951.488 4283123.435 2883687.17 2717119.328 4383394.264 3952451.636 5207814.583 3441609.687 5090900.494 2811703.771 4557422.302 2295353.28 2664144.889 5232848.018 4469467.19 5626605.444 3773970.08 1675978.154 1635698.277 5309461.852 1828034.087 3904706.005 3279845.494 3953661.348 4179228.103 2896164.058 3044560.752 0 0 0 0 0 365541.6477 762826.6477 2635271.646 2604322.525 1917011.791 2014337.66 1887714.369 3346710.211 3293026.137 1491005.322 3849739.924 1888155.259 1452560.191 6036686.261 1374704.256 4617235.096 7102817.896 2432284.066 4653303.53 3135836.305 667011.4643 3696586.223 4843257.804 2598294.658 2625050.273 4722581.461 3321934.434 5805405.606 5923189.096 4172746.678 3131706.464 5581320.193 4669520.046 5169677.731 6637629.1 6423322.386 2281467.197 6718405.257 6299702.616 1214890.508 2972278.866 2845859.063 2071312.935 1139963.125 341317.2115 255419.9184 280147.502 0 605583.8407 851112.1787 2295003.3 3647844.815 3844406.765 3323047.028 4265962.609 4913453.452 2739065.823 3089619.311 2642152.765 1473123.092 4276662.506 5162495.17 2439208.153 1987893.498 2026258.886 6999330.466 3929351.065 6704701.5 4747574.936 5025312.956 3405805.133 4635900.547 2139424.972 7063457.259 5025653.073 4928651.261 3635140.985 4970179.452 5659843.218 5312998.052 4142875.123 7105182.927 4841880.537 4406102.224 5281328.182 6457233.734 6457266.066 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2686284.894 1154917.053 0 0 3877826.962 0 5393671.142 0 0 0 0 0 0 3338275.737 2607100.803 2023086.26 4466527.472 2959070.123 1858406.236 2506533.99 3441386.301 2802645.01 2320461.68 4783689.476 2385388.636 1882255.132 2342856.089 2542861.151 3937290.083 1500076.469 2765680.95 1549208.673 1365167.946 1603628.719 1297276.484 2175834.361 2668899.65 969189.8059 2268518.321 4038934.199 2026651.783 2328227.062 736459.4151 2404337.981 2442260.593 1567507.45 7810890.642 2458047.229 1498993.186 1977367.937 1641606.007 2033940.026 4330728.103 2930735.809 4177841.815 0 0 0 0 0 0 2277842.383 1285148.778 0 1271633.856 1891789.759 2356324.663 3003985.137 1516877.126 1390315.124 2368298.969 0 2334152.353 3792560.956 0 1468384.632 4831766.048 4828627.152 2387770.347 691318.097 3073983.573 5270141.063 1748200.54 5435038.794 2222760.466 0 0 3740390.835 551477.0413 3264686.829 0 3424921.096 0 2531513.89 995231.154 1820850.084 1654264.503 2937275.815 4629812.516 2635188.695 2255924.043 0 0 0 0 0 0 0 0 3417667.738 1494657.874 1695711.973 1640743.202 0 953058.7612 2983771.911 1295104.711 3175098.201 5131558.616 0 3844064.722 4676658.077 1973473.425 0 2287997.228 1386601.974 0 4131434.499 2309132.187 1575364.743 1176686.734 0 0 3135736.574 0 0 3143221.735 4223472.449 255957.7165 1838687.62 2759717.627 3463544.974 4529240.732 984338.9024 4086677.492 2690897.486 1252907.212 2906097.196 0 0 0 0 620.6525_24 - - - - - 620.6525 24 4 620.7546_164.2 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 158754.716 0 0 0 93288.88996 0 0 0 0 0 0 41611.97985 25692.79356 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128093.7295 0 0 0 0 0 0 165993.5788 0 0 0 0 0 0 0 0 0 0 0 0 103938.878 0 0 0 0 0 98296.35275 0 0 0 0 0 0 0 0 0 0 0 105997.0056 0 68055.22083 0 163380.3527 0 0 0 0 0 0 0 0 0 178992.406 96963.15475 0 0 0 0 0 0 0 0 0 0 99410.54153 0 0 73563.78499 0 0 0 0 0 78922.18186 0 0 0 0 0 0 0 0 92160.05329 0 0 0 0 0 119547.1912 106636.7572 0 0 0 0 0 0 0 0 0 89463.46386 0 0 0 0 0 0 0 0 0 0 0 0 109141.1083 0 0 0 0 167758.0503 0 0 0 0 0 0 0 620.7546_164.2 - - - - - 620.7546 164.2 4 620.76_25.8 12531230.57 0 3278666.963 4301454.853 16332234.71 15963545.17 20743913.86 15737749.78 17607840.12 17252556.96 15679768.77 13406468.76 9260587.556 17272927.96 15076108.46 12413048 9803898.631 14421133.15 15858855.7 18358966.31 14868417.8 18365110.55 14272592.91 18299650.43 15516637.86 16280208.55 17264043.58 13596306.13 17264575.14 16371192.29 17249377.8 17757780.17 13797151.19 16961511.89 17425269.25 16001992.23 16112008.84 18060704.09 18006987.12 17428282.59 20248284.72 16697859.4 16443230.25 19052526.93 16515716.31 16695644.65 1478080.534 2665398.789 0 0 2492049.971 2772502.933 17232763.97 16603215.4 18292658.7 15543153.98 16931437.5 16730951.21 17800273.81 15969379.01 18149711.88 19399368.5 18333639.4 17997487.98 17143779.98 16964271.62 16228968.2 14962203.12 15724539.03 16525047.91 16734075.13 17028044.02 18123495.63 17071357.04 17084726.71 14804244.09 15411304.5 16949105.04 16175409.11 16706082.08 17756628.71 17755943.81 16345234.71 15547842.29 16566939.23 10734917.53 16255314.81 16984380.76 19070916.8 16226423.14 16510322.37 14557671.73 16419876.14 16024393.53 2980307.568 3453155.041 375956.3245 0 4600537.628 4403887.817 18193572.5 18075940.48 16443764.01 17682617.29 14443061.23 19156967.29 18553454.7 19598859.18 19644908.95 14830455.07 12169602.02 15841291.92 17185521.11 13628125.31 15786114.22 15515792.39 19021094.22 16321482.51 16951987.84 17024443.47 19840534.87 19026133.87 18086529 17332892.04 8524872.826 12507464.04 18345116.64 16324166.13 13377147.31 9304209.977 16436667.53 15174632.96 14007306.92 17298619.07 15442190.48 18050073.77 16895575.91 17342273.53 17945288.69 18319508.31 17243095.34 16815824.95 6349471.823 3675003.63 2015890.77 0 4406902.156 4180449.229 19802348.15 17832445.13 17524251.99 19541649.61 17465258.4 19942297.48 18169268.43 18508068.22 16802124.33 15139817.72 14123748.36 16453816.24 18710387.66 16612440.79 14900186.59 15787352.24 14934727.37 16337750.05 14867814.33 17395468.47 17580840.96 14760558.03 10553617.6 16632203.82 16631496.16 15106437.31 13191880.74 14863703.12 15202470.19 16249365.27 14362729.79 15685551.35 16972305.86 15975260.93 17161566.94 18465041.17 17307513.98 17151906.79 18427485.53 3735257.271 3394508.027 0 12594368.49 620.76_25.8 - - - - - 620.76 25.8 4 620.9379_44.7 0 0 0 0 0 0 0 0 89683.94673 450321.8107 0 0 0 0 0 72863.61666 0 0 0 0 0 211289.7729 94760.77892 0 0 0 0 0 0 0 93669.44201 0 69307.14676 0 84013.03542 0 102480.9488 0 76125.90588 0 117951.4022 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188529.564 0 0 121128.1294 111537.9355 300768.7152 703549.9851 0 263923.3179 0 195401.3087 195156.7661 0 103773.4631 0 0 0 69707.40509 201651.8759 150276.8192 0 0 129877.6468 0 0 0 255389.3711 0 0 403986.3077 220106.9839 198369.211 237466.5607 0 0 0 0 0 0 0 0 0 0 0 0 153784.5486 0 185709.9159 215770.3167 214970.1813 173283.0908 0 118212.855 0 0 158358.3774 0 125127.32 119562.661 0 0 232614.7858 0 0 0 220613.4662 103821.8024 0 112114.1795 102582.642 96055.61478 200364.2412 0 164757.6818 123849.3803 115755.1692 203612.4566 0 185810.2442 0 180805.929 195016.6043 182235.4284 0 0 0 0 0 0 0 0 0 0 0 0 27984.41956 0 0 148261.0389 0 103727.3414 0 107500.7335 0 231316.8129 0 32142.61841 55674.50352 0 2015329.916 0 0 95469.61716 0 212845.5811 69677.15116 0 0 0 0 188998.7386 275492.1196 0 0 91597.67388 83245.71648 114843.0494 111046.2895 0 0 0 0 0 0 620.9379_44.7 C04418 N-Acetyl-L-phenylalanyl-L-diiodotyrosine;N-Acetylphenylalanyl-35-diiodotyrosine M-H Unique NA 620.9379 44.7 3 621.1166_38.2 0 9476948.264 15196595.48 13452938.62 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 21035786.76 17057526.61 17386306.35 4200351.78 4281403.468 3881299.2 0 0 0 0 0 3475561.063 0 0 5229801.867 2439078.086 4492834.391 3886637.694 0 3871314.281 0 3357276.728 3017099.716 0 0 0 0 0 0 3148148.696 2277727.457 0 0 0 0 0 0 4322666.604 0 0 6013026.368 0 3777312.481 4175158.508 0 0 0 0 3989805.836 2676077.796 3529041.026 1851602.744 0 8615713.908 0 0 2928642.381 0 5071963.492 6152747.467 8457106.272 2810412.882 0 0 0 0 2792083.008 0 2775422.908 2956346.074 0 0 7283149.766 0 0 0 7240530.994 0 0 0 2116726.82 2106857.387 5673412.459 0 2932490.512 2559626.535 3229232.582 3302254.967 0 2901919.533 0 3361057.688 0 3931140.36 0 0 0 1441883.11 0 0 7496438.861 12262482.89 0 0 0 0 0 2787187.038 0 2901965.549 0 655342.9022 0 1925949.797 0 0 0 0 0 0 0 0 0 892451.1117 0 2203702.145 2245713.635 0 0 0 0 5193841.714 4777192.875 0 1146549.918 1247765.522 451108.6865 1747767.49 1613594.373 0 0 5826400.018 10081762.29 4451096.219 0 621.1166_38.2 - - - - - 621.1166 38.2 4 621.1294_35.9 0 3698854.934 5944072.21 4639530.932 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 0 1933972.23 3196697.256 11636024.08 5456047.386 4377904.069 4131106.071 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 882191.8371 2084879.227 2728552.979 3762599.324 3067209.931 3847021.346 0 0 0 4377526.88 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 2335241.918 3470176.409 2247936.914 3740444.043 4603454.917 7823607.863 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 461975.7387 1619213.15 2591930.625 2503241.994 621.1294_35.9 - - - - - 621.1294 35.9 4 621.1756_266.7 803669.3013 253843.1875 263396.0183 288548.6132 0 0 359457.0559 1064703.031 404963.5968 576700.5263 0 348357.2098 1098905.615 987992.8796 403147.4465 138947.6642 598776.8773 299210.7871 1476454.634 0 0 0 447630.6625 330333.3363 0 0 460752.082 1053892.731 235956.9431 505573.3932 169148.7982 814780.5193 0 491704.9275 0 0 0 0 0 0 0 0 464443.8663 1520067.608 0 0 0 0 0 185320.4489 0 0 14977.85457 153412.5307 1363169.181 764705.5134 836767.4985 853115.4307 837542.7405 0 400802.9119 545193.6692 526577.18 0 0 0 128798.3831 1179395.845 0 0 95210.05223 0 0 0 112021.1084 0 510498.0562 0 0 703260.4448 0 0 0 0 0 0 0 0 984690.0098 0 0 0 0 0 0 0 0 0 0 0 709202.3768 737206.8991 285627.6629 0 0 0 0 0 0 0 0 0 0 0 0 579742.4006 0 0 0 0 0 482118.3469 0 481950.9471 256580.8564 248415.8565 0 0 0 0 0 0 0 0 0 0 0 0 0 0 457377.8275 311719.4219 0 0 0 0 0 277616.6005 428833.8493 458650.1458 964563.3463 745864.9281 664814.527 499808.754 723106.3356 134688.9411 357815.9827 434174.9457 1003978.075 0 802139.396 0 0 491517.1099 392877.3652 918904.2003 239749.9935 231793.0785 228603.065 0 0 1105301.631 423757.9958 0 199185.0065 0 0 342489.0494 0 20411.06963 0 0 0 0 0 141693.4097 157106.08 0 0 0 0 621.1756_266.7 C11663;C14568;C20171 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 M+Na-2H;2M-H;2M-H Multiple NA;NA;NA 621.1756 266.7 4;4;4 621.198_278.6 0 0 0 0 0 0 0 0 242745.2091 0 0 0 0 0 0 0 150978.7781 0 0 0 887937.1173 401475.7038 1134985.236 176635.8643 376111.284 245992.2539 492994.9204 429457.4923 0 213899.8331 0 216250.0328 483863.8771 744161.4313 0 196040.5323 342816.4182 181019.2085 0 476580.1055 215211.6584 151243.7299 810480.2987 0 557781.7236 0 0 0 0 0 0 0 0 0 55710.06629 712455.9737 0 0 0 85283.0895 0 0 1119335.522 142828.698 0 0 0 0 0 0 419950.49 0 0 0 428923.417 0 0 0 0 943776.2533 0 0 0 0 83056.36151 0 0 0 0 0 1040884.833 0 0 0 191935.1024 0 0 0 0 0 0 0 0 428711.4774 444981.6537 578152.6535 0 0 820487.5625 0 0 0 0 0 0 0 0 0 950501.1133 0 278766.4134 0 744933.7199 0 0 0 0 200218.5826 427383.7654 0 0 1601828.354 543331.0672 1162266.048 0 0 0 1845260.686 0 0 0 0 0 317461.9288 0 0 0 0 0 0 219502.7831 0 0 0 0 339196.7248 0 0 0 0 405653.8391 0 0 0 0 0 0 0 0 0 0 0 0 0 603715.4769 0 0 2196806.858 0 0 0 0 0 0 0 0 0 165673.0777 209187.8447 159383.4656 0 621.198_278.6 C01855;C05143;C08330;C08345 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) 2M-H;2M-H;2M-H;2M-H Multiple InChIKey=NVLTYOJHPBMILU-UHFFFAOYNA-N;InChIKey=NVLTYOJHPBMILU-ZJJLXXLLNA-N;NA;NA 621.198 278.6 4;4;4;4 621.2053_287.1 2418928.178 0 0 0 0 1048519.889 1746180.817 1510524.838 1178864.668 1862714.072 2767196.026 1771147.723 1263882.724 2398657.6 1457500.487 1423613.275 1159137.73 2138889.153 2136386.359 2487797.06 1499408.947 1023330.398 1686784.086 2212183.056 2426820.184 1205556.347 2373625.56 1228246.634 2372419.295 1159012.59 2683013.944 1230395.549 2712016.605 1638799.171 1856315.536 2323329.664 1774835.241 1928909.889 5598445.515 2218246.177 3600449.907 1772131.403 1774371.609 2875730.599 2348915.601 2674417.258 0 0 0 0 0 0 0 0 201844.0426 713231.964 1059713.682 2482225.956 3882946.41 1136117.794 624027.9964 853849.5424 911211.6233 2467957.579 4120788.387 4409825.3 1492160.928 3791526.195 2019000.058 922335.1857 1329518.747 2511343.705 6234069.652 3521661.491 1689574.982 556731.9188 1876622.82 2208508.47 774377.5696 1388864.934 2181952.616 1217198.085 414717.6427 923262.4699 1890762.301 5429077.334 1518712.293 2563438.35 1440914.048 662396.7837 2460824.673 1327628.908 3859947.069 4604062.476 795724.9851 517092.765 0 0 0 0 0 0 0 231035.9686 608561.0426 2978439.061 1114988.2 1058217.275 641123.3577 852072.8756 1984214.29 1057799.007 2089285.457 2842864.113 1660366.08 2102834.06 1965239.426 3130433.941 3031663.125 3471201.07 2525982.72 4716551.101 2041390.533 1875474.969 1856031.334 987192.4333 854882.9114 2094150.143 1526838.444 2252574.437 750799.3576 2459682.709 1829136.14 2988404.113 908611.1415 6699515.245 2355989.366 3825107.599 2245068.922 1971877.327 5493273.489 4609309.602 608443.2023 689876.8316 0 0 0 0 0 0 0 287951.5804 1009818.211 1254344.615 892293.6101 1420957.159 1423561.913 415601.1958 2163333.881 1760614.82 1177399.007 250087.9651 1354445.192 2134136.528 3062950.573 1579760.131 1325222.901 5536377.145 6169931.153 3048802.741 2287342.992 2804863.401 3836730.026 6025677.639 2922339.814 2535796.026 1737666.288 3500253.307 4790498.48 948884.564 2968574.941 4216479.93 3838405.528 2725999.478 2568804.884 4425816.472 6581100.851 121154.4417 146276.0079 706032.6318 0 621.2053_287.1 C11900 Baccatin III M+Cl Unique NA 621.2053 287.1 4 621.2927_168 327467.3024 411236.2009 411210.3883 417383.4652 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108068.1738 0 0 0 0 0 82020.06086 0 0 0 0 0 0 0 0 0 0 418509.8614 397025.0887 454334.4864 280060.0094 349535.1658 350936.5656 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 81419.36761 0 0 334512.0567 323101.7249 255812.9742 501107.6573 590348.1592 606542.0991 0 0 0 0 101520.2622 0 114166.3732 0 0 264544.12 0 101418.9337 0 101350.4205 101857.9501 101216.7201 112988.3459 101313.1706 0 0 0 0 0 0 104379.1901 0 101446.8711 0 0 101313.8358 101399.6436 0 101405.4084 0 101831.343 0 0 102297.6316 0 0 0 0 551426.474 564171.6962 488712.3178 487517.4127 513673.0721 543273.0635 0 0 0 95352.62999 95313.21906 95377.00978 95430.90193 95772.40222 101607.4195 103237.0157 100603.9989 95524.38832 200903.8992 95463.34721 0 95281.32371 95348.23063 106821.9438 95334.66594 95235.13043 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95867.53838 0 0 0 0 537821.1571 536308.144 519398.8386 563832.3708 621.2927_168 C02334 Z-Arg-Arg-NHMec;Benzyloxycarbonylarginyl-arginine 4-methylcoumarin-7-ylamide M_[-0] Unique NA 621.2927 168 2 621.295_297.2 0 0 0 0 0 0 0 0 119473.5949 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264793.8827 0 0 100371.33 0 0 0 0 0 25825.66057 0 0 0 0 0 0 0 0 0 0 0 52074.10737 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309249.9855 460282.6178 0 62793.93163 67247.36958 30880.87505 0 0 0 0 0 0 0 81353.74825 363690.6615 155467.5388 562579.8753 210097.3476 405795.8158 609219.1846 272982.6622 132265.5658 166719.7289 137147.1338 140299.3438 191443.7582 394497.7783 0 292556.3626 387428.5754 446366.2662 0 0 287275.6056 146676.8826 426894.5369 133381.9118 144847.7273 145397.3039 253883.2458 209113.2083 151482.1699 131697.0179 428485.3644 0 0 166077.2717 247250.3842 213499.7424 0 252342.6133 157319.4201 212856.0995 98953.63675 0 0 0 0 0 276025.5972 129747.8166 126866.5525 218996.5187 107461.9959 193842.6114 118986.1329 169958.6423 268386.8152 173871.2714 55692.09774 192482.5763 303832.9213 201581.7566 172146.7114 209898.2578 429681.5222 606265.8983 718539.7371 326054.2337 197061.5859 441997.5318 0 0 0 368486.2254 0 406380.1188 259205.5057 361312.0249 434460.1854 0 279055.0309 301836.9978 147944.0319 254857.5612 0 104092.247 99861.67366 138296.915 0 621.295_297.2 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 621.295 297.2 3;3;3;3;3;3 621.5422_25.8 3951990.583 0 0 0 2967168.435 3557566.708 10072379.04 9591528.406 5536298.917 12140069.89 8222674.292 7617342.885 2809587.439 11132765.92 9310342.397 11362493.45 2861789.865 9085724.522 9005405.898 11269736.44 8873114.622 11876549.54 5141767.62 9287555.794 5189091.624 5209215.615 5513569.12 6598698.421 11158299.62 5777753.3 9988334.868 10484160.14 8951647.126 9469561.308 13715273.19 2068002.517 7701799.628 8459375.883 9091748.173 6369400.219 11515946.89 5935533.483 10721281.59 10376670.27 3415528.421 1965645.604 309791.7583 0 0 0 0 0 1338217.109 4925224.31 8152632.849 11813085.08 6189912.222 10450304.64 11134870.34 7830141.178 8959294.672 4840011.669 7957718.768 8348206.233 8615874.509 9594917.803 8753924.228 5161736.489 5711788.951 8084790.146 9028125.629 8552903.712 5746725.706 885583.1522 7463259.705 12343893.04 7063882.86 5984617.097 6965355.241 9517230.395 11440445.74 11300599.58 11839800.51 12354953.7 9659252.047 4976609.31 9359592.86 9933771.54 8489590.301 7717199.975 8641431.785 7206543.847 1494457.567 2486297.716 0 0 0 0 409933.7961 0 2218037.356 3268074.493 5419912.629 6817164.727 6792811.186 11252617.73 10102293.67 11853064.95 15291057.16 1029719.782 6842803.605 7589108.182 8851647.033 7786396.075 4929632.57 8584552.896 10981249.03 5308418.783 8798801.431 8885331.579 4001509.285 4194152.35 6052214.238 8058878.401 6008710.373 9667481.028 9442235.79 8716869.709 9280785.509 5374692.56 11443410.44 4883151.785 9274350.617 7312633.167 12720648.28 7407687.828 8179882.227 11054646.77 13472157.65 8003169.199 6403685.458 4349097.978 429855.891 898610.8135 0 1594409.097 1426491.788 1510098.278 3426073.971 2993526.066 11700982.37 3495025.879 5054245.923 5676038.525 6891752.103 9736241.033 10950560.86 8671907.312 5497492.303 8971827.039 10899804.12 13048518.86 9431884.467 7088680.137 5869351.126 6893287.156 9062131.489 3125478.486 5754409.749 12429926.8 3434296.115 7318793.011 3500708.338 6641924.533 9220840.345 9875352.581 7694748.62 5218579.165 14389930.06 9854306.862 3480313.534 13753131.33 10168485.22 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954465.608 778865.2336 1368461.873 651560.907 207283.0853 394219.1985 351211.3517 552550.8408 1079533.355 481071.1721 1825002.583 427547.155 461266.7914 592079.8736 1162225.862 451427.792 736747.6317 1357346.171 716790.757 188851.8472 700965.8441 712810.5928 1032952.865 869047.3569 544509.043 540651.431 408361.1062 523156.7432 1234528.581 439277.7071 595947.234 1101783.908 642596.8335 301757.324 443277.7165 622.8938_26.8 - - - - - 622.8938 26.8 4 622.9946_20 82097.42791 0 0 0 0 49024.30718 153781.7572 154179.742 468678.2388 184029.9936 88736.72767 0 0 93665.1663 105360.7389 119804.6066 172141.9735 91621.21224 213885.5368 137938.1193 157953.4956 155849.3843 126846.4865 142987.7079 86623.70417 49967.04931 163553.1332 83454.02966 187561.7256 133887.8094 201874.6957 109612.9654 100907.1526 149543.7344 211111.3406 71862.61827 94233.87514 124851.1317 127822.2316 94975.53609 153993.9786 47044.96646 105240.7029 94724.32386 514012.2988 0 0 0 0 52475.51583 51985.88633 57783.33886 55696.26889 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0 0 0 728770.7313 1407993.94 390793.1824 161594.0321 121108.3715 140833.3797 120376.3287 113047.988 136921.4343 136740.9145 129355.7219 164734.0797 108194.4679 121209.4743 167904.3116 156541.2369 99971.44085 131952.7449 138756.8163 131835.8173 79752.34771 93393.01919 112890.3263 101203.4297 89695.29446 836987.9363 74516.9814 112029.6338 139738.246 138101.846 33298.10574 138771.4688 64087.86209 134272.1015 114696.1101 107928.0841 167923.0669 130156.3388 97529.73516 189091.6471 162659.8607 96540.10001 0 0 19277.34638 97544.68079 622.9946_20 - - - - - 622.9946 20 4 623.1551_227.7 2110405.614 608537.3638 694934.279 957321.4619 583324.1331 496479.8896 1143440.191 1619269.375 1378941.308 1756959.623 896384.3508 1593726.951 2752546.326 1333670.07 1313671.498 1271792.3 1867531.953 1336782.415 2467614.977 1688008.141 1456771.271 454440.9709 1634249.627 1521491.627 384077.7648 419481.2839 1999008.919 3070986.627 1392754.201 2182561.077 1342605.595 2675261.4 950280.5043 1949806.492 1234927.006 0 557969.0307 0 0 55143.37461 0 0 2106289.311 4503619.1 284864.7388 300664.5713 1001837.155 0 1898331.91 1697613.958 998791.7682 934741.6097 1007231.166 967667.8043 4256443.656 2951068.139 2385772.2 2311817.02 1935998.947 802069.9939 2027054.328 1494417.947 1837474.005 685924.5736 1589083.537 0 1336590.07 3997100.863 0 730123.7061 2081870.928 0 627985.3065 619479.1875 1486648.514 599641.1559 1609164.965 0 480895.5955 3219002.014 679079.9954 0 669491.0887 0 1084878.02 0 0 1035903.426 2578543.91 0 0 445930.5212 610236.1332 585168.5839 677234.2833 662908.8984 1423222.589 2856032.26 2979904.364 3210869.688 2109183.227 2095017.502 2505939.512 925962.8613 0 0 810756.8974 0 0 1610319.439 0 668440.9941 0 205271.2224 1009969 2735420.377 0 232071.3805 1058626.136 0 1181797.044 1268562.427 2614261.973 2436767.21 1745472.564 1794879.019 80036.46711 1800304.701 2107765.795 329441.5075 0 935413.5519 1555426.721 0 363242.034 0 0 797058.2081 1171672.654 1486705.557 1125121.687 918231.2202 2348653.14 2222567.024 2216022.09 1814133.024 1401035.872 1551173.624 1626942.476 1537024.438 3490569.166 2394034.402 1925287.404 1796523.295 1848189.62 1318421.686 1545499.164 1408336.809 3173217.107 1065293.987 2592962.827 0 164641.9193 2459538.165 1780051.299 2663655.584 1330704.392 846847.4722 743402.6518 0 612369.9965 3783229.072 2154974.675 737527.8862 2146290.54 0 167189.7998 1598043.917 1828075.895 1742650.336 690316.3461 0 0 0 0 580554.268 493818.1679 566857.0434 928946.328 1769227.177 670167.4773 623.1551_227.7 C01576 Etoposide;VP-16 M+Cl Unique InChIKey=VJJPUSNTGOMMGY-MRVIYFEKSA-N 623.1551 227.7 4 623.334_220.7 2160557.055 2322771.356 1884634.314 1532362.802 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 1560086.384 1854255.027 1070235.33 2438008.331 1458192.348 1398368.134 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 2201350.577 1723148.18 1366981.108 1519356.592 1841155.194 1877682.993 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 1714452.193 1610695.593 1355475.39 2509167.294 1405507.124 1519302.42 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 623009.5683 748250.937 1688223.688 1366635.4 623.334_220.7 C09929;C09979 Garcinol;Xanthochymol M+Na-2H;M+Na-2H Multiple InChIKey=QDKLRKZQSOQWJQ-UHFFFAOYNA-N;InChIKey=ZLMZRAYSIVLUPA-UHFFFAOYNA-N 623.334 220.7 4;4 623.4133_298.6 87560.53561 0 0 0 0 861567.5851 32691.04584 77609.25931 60204.95791 69260.04607 131866.4709 81449.84281 104787.3933 40942.37256 61599.93833 127284.5237 66027.84095 71001.72416 102588.2615 78894.26364 89878.22324 43997.91396 104246.4825 66949.3782 14066.6728 11929.35377 113065.2391 99644.25612 62213.38653 57585.811 142873.4396 102681.8582 77237.99251 141403.1919 107852.2944 120279.2027 91463.12691 124180.624 280093.9624 129408.7782 85992.40135 144193.1527 134161.5393 55708.41773 288489.779 16274.96931 96823.68138 0 0 0 0 0 0 0 92644.51901 241245.224 64414.23899 46886.74712 64727.14362 197629.4595 140271.2618 67430.92959 85497.24565 83873.52432 77146.67881 357562.3862 96612.00477 301245.5932 118140.8099 95652.75273 185464.8389 82514.38258 0 0 73703.51973 214751.021 103423.4191 192603.6554 139745.727 46285.10038 117879.8547 147486.1902 20512.14862 114973.1036 67157.89312 209589.9068 76426.63572 238955.8252 70723.07291 68921.75706 140701.3547 115908.1931 0 0 0 0 0 38237.77733 0 0 0 0 168891.9555 92320.88994 87747.67114 86644.63248 72185.91184 73992.4891 62276.87154 69810.48832 65378.50032 52698.0236 59779.61466 188427.1386 114722.0992 80623.58007 80656.92623 62224.12794 67838.27001 65647.88498 175039.7451 0 62673.97417 79324.16958 185216.9713 104914.4051 75874.91252 68847.80865 76775.69474 67082.20576 67425.03916 69905.07808 100351.2119 773228.119 58998.48631 93311.90294 63213.39735 62194.9228 91457.59491 159064.428 0 0 0 0 0 0 0 0 0 0 20444.73369 54079.53392 454075.4864 69389.07795 55457.04693 105936.8534 120506.9714 79649.48817 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20715.67418 232537.6892 108186.195 142782.7191 90256.53552 61468.79295 96486.74945 101918.4203 118994.6978 206661.6617 148280.1213 0 24672.51922 87842.87695 89752.84487 104045.4897 102979.8891 149322.8098 229826.5489 136002.6147 90951.03517 163948.6192 90511.57352 109612.3795 89581.94312 193034.9703 1201908.945 27401.50091 60005.79884 514349.0418 1516561.417 564173.6631 99806.3751 71856.61452 61801.20624 177635.0323 36258.34328 123050.8912 162893.16 131899.8458 98318.96646 77946.35097 55110.49661 50420.27648 598423.3129 0 164272.0179 207160.7295 29623.22101 0 116891.4015 28177.30946 73536.4264 92732.7964 121106.0933 87800.53062 60699.45018 130573.0045 142242.0235 434372.2961 101211.1439 73849.20423 186937.5956 80091.25357 101324.6894 75871.91862 156899.5271 22209.20454 108210.0227 100415.9031 64887.54955 88455.21134 32648.63949 161391.1181 41375.60528 33539.69752 51361.91337 316346.9958 26251.6786 897617.7902 160088.2992 45361.51763 114005.9099 137703.1571 84077.58802 62676.15542 146243.1315 150895.5435 959305.3028 0 404991.4409 0 491309.258 625.9902_20 - - - - - 625.9902 20 4 626.3437_201.9 4448072.174 6929620.568 4315722.553 4363735.365 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 809124.2794 0 0 0 0 801512.0165 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5099057.638 4823496.42 4001380.615 2455788.914 4759492.786 4929218.885 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 5551800.382 5413012.98 2552011.342 2812308.261 4774673.379 4592593.586 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 5639716.861 5348100.162 3114468.291 4084733.394 4074818.426 4107705.988 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 5961738.93 5749013.213 3785585.695 3833669.854 626.3437_201.9 - - - - - 626.3437 201.9 4 626.5351_27.9 869752.8024 1206303.204 3953487.581 3431312.165 3385382.08 8253479.056 4106762.912 8549848.588 2731070.322 11041409.26 9521404.539 9000417.62 7873867.361 7324322.035 5177031.39 8213243.807 9165973.293 2818737.955 7966081.275 5441109.822 5106395.985 8982728.635 4594448.65 4075323.242 4163562.138 8793755.647 5767757.016 7708082.958 12347574.77 6315163.328 7498061.239 5124005.642 3891299.615 8077223.686 7378944.686 6119691.166 9055263.394 8034143.192 5397814.333 4518549.38 7446257.625 8533373.889 8131673.949 0 0 2635986.916 2609041.81 3024980.309 736958.7226 1071095.069 587299.3479 1303460.853 4238410.305 2542701.806 4245094.638 5795611.858 10670073.71 6951018.609 5248089.898 6122196.837 7542326.913 6933285.769 7622783.732 10595654.67 7685616.901 3836827.918 0 2036659.076 5971019.955 7195243.241 5214701.031 6696791.888 5516866.23 4925774.44 5070379.158 7547501.242 6895979.17 2912006.959 3688724.332 9312935.184 8344494.459 5296342.897 6901655.094 10846951.94 8122665.339 8138836.377 7192024.61 7992354.962 7844485.404 9472436.83 4924050.533 6425765.085 5894914.268 9246313.594 1260122.255 0 0 0 843687.5818 564437.535 3754589.971 2350535.293 7368670.279 7374321.412 8181942.51 6661248.271 10151512.8 7091358.023 7634254.711 4582751.721 9736439.045 7857927.282 6667915.67 5115072.706 6216243.004 5475791.006 7397797.618 9141757.717 6635453.431 7001681.012 3372038.758 5340571.198 5594528.884 5059361.089 6496676.352 7488931.526 8673931.712 5859416.047 12985908 6832732.232 9964403.162 6981848.422 8169427.646 5340218.966 10093995.14 6946301.411 7746482.461 8854014.524 4781919.658 4572607.743 3915625.52 2903630.267 0 0 0 0 3925097.96 0 5349847.564 3693459.436 8203605.094 4302734.78 1480312.463 8092557.768 8887605.819 5698879.436 6574978.432 4797492.797 2069580.599 7975103.05 8456903.451 10008243.6 8177417.165 2763482.095 6548050.219 7883411.233 7302384.302 4851569.866 5420595.175 11365802.9 6169778.505 5402216.482 6682860.419 5522740.465 9010092.933 6295073.327 6655460.967 1928029.852 8478924.202 7949665.998 3766809.09 7153676.564 6727718.735 0 13669786.52 6362149.656 7156682.997 0 0 0 0 626.5351_27.9 - - - - - 626.5351 27.9 4 626.5405_260.8 3910432.607 2687933.991 0 0 0 0 134501.4603 189444.5292 0 69991.81823 0 0 121501.6834 0 133443.9959 0 138313.6903 149920.7836 48084.09786 138830.2327 104014.2859 0 58001.63537 58324.15692 0 0 93873.90376 0 0 92521.59886 0 0 161589.2068 158232.5702 116530.9153 0 173589.8018 0 223488.9639 93977.51698 101379.3864 0 549695.1271 0 0 0 0 0 1888046.022 0 2837866.796 2822457.156 0 0 49959.75232 0 0 0 0 0 0 39051.76353 212075.6895 0 0 0 0 340515.5809 0 0 82913.4217 0 0 0 18969.55965 55396.05694 0 963304.1654 74305.1033 0 0 72248.68928 0 0 0 0 0 156836.0755 0 0 0 0 0 0 3961714.922 2449011.279 1576642.011 3246960.166 2247717.017 2396048.06 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 47046.85046 0 0 0 0 0 0 0 39908.62526 78689.13779 0 0 102976.0349 0 746855.4802 0 63886.33838 0 0 0 104413.9861 0 77747.47607 0 15941.34097 0 0 0 0 3358603.006 1504373.326 1970945.573 1589958.034 0 0 0 0 420260.2054 0 0 0 0 0 0 0 0 0 0 0 0 69300.99575 0 0 0 0 0 0 0 0 0 0 0 488225.3242 0 0 0 0 0 0 0 0 0 3351121.628 0 3687641.32 0 626.5405_260.8 - - - - - 626.5405 260.8 4 626.5793_23.8 0 0 0 0 5428664.441 5001050.733 4128728.322 0 4286801.833 0 0 5904059.033 0 4830321.547 3138119.117 2691318.263 0 4075310.587 5442360.958 4327236.558 2699802.324 7578134.666 2110095.421 5138658.209 3413280.147 0 2279008.249 0 0 6908059.941 3111480.982 4801231.255 4431985.903 3917250.715 5767652.261 3283783.247 7586462.195 3336463.21 3030585.84 4361131.883 6533091.941 2898529.734 5578933.301 5034406.209 5316252.544 3139327.909 0 0 0 0 0 0 1198466.563 2968895.384 4765174.468 4060645.791 0 5047145.898 4527440.955 2941449.073 3751983.118 3816985.226 7327378.253 4798633.545 4722150.335 2965288.316 3851243.509 6421858.073 3419067.61 5327222.76 4980970.4 6546618.976 1528338.349 1824415.296 4557622.42 4187068.751 5331775.044 3365649.264 4389318.57 0 4743208.71 6032771.135 3818334.97 4330517.995 5235671.084 0 4630804.963 8034229.082 3543382.605 0 4622942.161 2901634.179 4501490.004 0 0 0 0 0 0 0 3288424.159 2050494.155 0 0 0 5629881.509 0 5063452.629 5936288.495 4036087.317 0 0 5403948.841 2980398.905 2458041.669 3440617.551 4339159.606 6252782.253 3870439.168 6379965.411 2518750.262 0 3864657.095 4129141.148 0 0 3640084.906 4354688.757 0 5741638.012 0 3596708.442 0 4120542.279 7633855.3 5624274.547 6302996.876 4336947.26 5647843.481 6313172.21 2110291.118 2443693.395 0 0 0 0 0 0 2570989.335 2497149.944 4473293.815 4733677.505 3139704.537 2836706.802 0 4566321.485 4835641.914 3246626.601 2219002.031 0 8966491.851 4543106.088 8141498.721 4844155.964 4612586.526 2811064.518 2840106.56 956520.4498 2090166.344 0 2416962.711 4714830.341 1693112.219 2751140.852 0 5685009.584 3483428.214 3959024.077 6627498.059 0 5454273.803 4263466.546 4692599.375 8257504.229 0 4937066.563 4881702.774 0 0 0 0 626.5793_23.8 - - - - - 626.5793 23.8 4 626.6551_26.9 0 0 0 0 0 0 0 0 0 0 0 0 0 1901122.774 2791997.686 0 0 0 0 1950495.533 0 0 0 0 0 2377716.956 0 0 0 1508578.635 0 2628619.061 0 0 0 0 0 0 0 1642477.964 0 2678460.677 0 3152029.043 1231872.134 2417798.853 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2958017.743 0 0 0 0 0 0 2979771.688 0 0 0 0 0 0 0 0 0 0 2291676.605 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 2496224.083 0 0 0 0 0 0 0 0 0 0 2957386.897 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 2988811.633 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2925202.726 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 626.6551_26.9 - - - - - 626.6551 26.9 4 626.6693_23.6 0 0 0 0 0 0 0 0 0 3241176.057 0 0 0 0 0 1453702.842 2657031.224 0 2634472.387 1811085.316 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6432981.411 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1550247.822 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 2691146.518 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1315281.089 0 0 0 0 0 0 2723413.847 0 0 0 0 0 0 2822112.612 2120598.585 0 0 0 1763042.71 0 0 0 0 0 0 3359643.269 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3894399.179 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2159892.023 0 0 2596653.238 0 0 0 0 0 0 0 0 0 0 2100140.766 0 0 0 0 0 0 626.6693_23.6 - - - - - 626.6693 23.6 4 626.7077_26 4221365.957 3735874.8 6611794.5 6676409.682 3733490.789 5207850.818 4813683.915 4980234.901 3524992.952 5352204.363 5469442.597 4964100.39 4585710.918 4472022.934 3941581.28 5218609.372 4127999.914 3267238.636 3847087.409 3468292.171 0 4194856.686 3956996.099 4409788.442 3788874.531 3728616.862 3030644.506 2259065.951 5800389.127 3706255.661 4548061.67 4864963.689 5304318.351 3375681.545 4202340.347 1663090.571 0 4573145.467 4985158.146 5469192.215 5008653.656 3193246.747 0 4637225.425 3948829.418 5007831.06 6663919.947 6427490.051 6009308.536 2910404.827 7214899.481 7895868.565 3584574.105 3915938.247 4274733.888 4928606.3 5279487.497 4753257.2 4986193.568 1283251.416 4556227.717 5026235.78 5019847.623 4183119.328 3611566.054 4336595.268 5982792.483 4942749.461 3615410.761 6815412.63 4526241.898 4637333.289 4898253.766 3923782.755 4551669.51 4434666.473 4199250.068 3929692.589 4317052.124 3672313.882 4400446.402 4606776.018 1918473.735 4029607.876 5771729.275 3128933.145 4930892.832 4846400.584 4735608.869 4390323.697 4035103.163 3985213.282 3813163.527 3794225.896 7535651.361 7158686.669 4367860.241 2422849.994 8379809.38 7898483.886 4550238.467 4460745.136 4260970.313 5587413.026 3083689.529 4797431.293 4328354.161 4871954.545 3466507.76 0 3666412.675 4218348.156 4511068.196 1950161.549 4407337.189 5118005.563 5884273.352 4672908.616 6153922.253 4923876.963 5286065.82 4362778.965 4239902.518 3550846.856 3514928.233 4174361.633 5135662.923 4606067.135 5139272.641 4363213.878 4548357.243 4077084.18 4362272.629 3855285.008 3101140.91 4682106.526 3212717.896 3569808.637 4173396.948 3782802.406 0 4556508.682 6994108.432 7134116.452 5030000.951 4543514.755 7340385.402 8074361.71 4372224.012 4450575.02 4946515.862 3535307.196 6030561.055 4733427.392 6813094.055 4616194.43 4164339.169 3565937.093 5427127.128 5121224.099 4012084.623 6040639.382 3761576.508 3793195.903 3473738.887 4478041.855 4258032.338 3695618.383 3815461.152 4125888.186 5166387.618 0 4258742.572 2628514.059 3773015.608 2583045.255 5361299.621 4252757.79 4576516.693 4538537.499 1401925.454 3986345.245 3308634.466 2717767.409 4379785.223 4304411.555 3944010.93 7353933.607 7262325.903 3191973.637 5475638.41 626.7077_26 - - - - - 626.7077 26 4 626.7316_24.7 0 0 0 0 0 0 0 0 0 4886154.505 4230488.023 5858258.629 0 3591234.371 0 0 0 0 3192824.663 2439354.955 8921565.085 0 0 0 0 0 0 3694230.973 0 0 0 3571751.316 0 0 0 3329369.585 6901486.121 0 0 0 0 3298360.766 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4121858.218 0 0 0 0 0 0 0 3233306.422 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4047982.8 0 0 3822769.691 0 0 3980281.215 0 0 0 0 0 0 0 0 0 0 0 0 0 2982500.539 0 0 0 0 0 0 0 0 3684085.831 0 3000187.984 0 0 0 0 0 3106547.307 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5606233.038 0 4359032.524 3541396.883 7157005.835 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6438688.138 0 0 0 0 5110975.642 0 0 0 0 0 0 0 0 0 0 0 0 0 5965746.801 0 2870805.444 0 0 1856203.654 0 3907414.157 0 0 3962033.453 3783730.068 0 0 0 0 0 0 626.7316_24.7 - - - - - 626.7316 24.7 4 626.7955_28.1 19716587.48 0 6363987.959 6469492.223 29813217.41 29762680.94 33791881.98 23166447.45 30804548.02 26550747.96 22310153.95 20500582.6 14459122.32 25733811.38 24258233.27 16835063.6 14728111.91 24765522.74 23057358.08 29423921.35 20018566.34 28775910.64 29177105.07 31896347.65 28337149.29 28541314.92 29180564.06 20630683.29 24506786.27 26626719.7 25913966.23 28139463.61 23124335.6 28141277.02 27614547.04 25270085.52 22171959.16 28683828.39 30817728.07 28931206.57 30993192.31 26448426.72 23409281.67 28840792.68 30340710.17 31095403.81 6313462.399 6868850.133 0 0 4757063.665 4270674.41 30805372.66 31870775.02 31633930.96 25470082.64 28058926.06 28652904 28959769.6 25935960.39 31449877.16 31848071.74 31225240.84 28922450.36 28209134.13 28984079.27 24792818.78 24174277.03 24489507.25 25738759.42 26023950.72 25208778.85 31148215.25 31320012.91 26331053.16 22255748.74 22851786.03 27069929.34 26489358.58 27718943.25 26323839.92 25933844.69 23437365.11 21780321.45 24564877.69 16630176.11 24912974.45 25076340.75 28179257.72 22147355.47 27361228.83 21377860.54 25883224.07 25828694.99 4920549.256 4665391.341 0 0 6887004.511 7383941.502 34239797.32 33167108.17 25155228.93 30005157.93 21148849.49 30297818.72 29017458.28 29580655.14 28764357.94 24424804.24 17529481.11 24915433.65 26789673.23 20590045.04 27086540.09 24530240.37 27551695.68 24698458.08 24193801.57 28459486.12 36595522.34 36219633.67 29541619.9 26752396.25 11143017.17 17001391.07 30250915.5 25621794.09 18375521.44 11015221.61 24336609.38 23792487.78 21245391.22 27790479.1 22996002.42 28476769.32 25395487.52 25702123.34 25296611.61 28226908.83 28110263.4 29641547.25 7306022.538 8120421.48 0 3045291.828 7433285.985 8473926.299 35533095.82 32830678.76 25061101.35 32569966.96 30156906.92 32761579.45 26786897.42 27548271.38 27032149.5 24479252.86 22795832.32 24716866.33 26210698.78 23873516.08 24879224.8 26144745.47 24394421.95 25827802.77 24780447.77 32478612.42 34178234.12 22404701.1 15051755.13 26508029.67 27940987.47 22737896.77 21648719.61 20686019.65 23515252.79 26364232.03 21132789.95 22273774.84 27518167.33 24207835.32 27674735.04 30356355.69 26112877.04 30438222.43 30380325.81 7376189.562 7876685.746 2967799.748 21584260.76 626.7955_28.1 - - - - - 626.7955 28.1 4 627.1354_35.7 0 7236424.288 19461933.98 19773980.74 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 13774487.65 18032893.69 10495909.68 9572486.752 17110596.17 16954016.06 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 5877775.383 10869972.12 6043077.338 8153868.388 17626021.14 18837820.63 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 8906075.746 13067866.09 6421312.463 8932804.5 22011721.76 16754328.19 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 1586964.03 0 0 0 0 0 0 0 0 0 0 0 0 0 9637357.948 13328122.52 8210546.199 0 627.1354_35.7 C00341;C02569;C03190;C05308;C18051;C18052;C20664 Geranyl diphosphate;Neryl diphosphate;Neryl pyrophosphate;()-Bornyl-diphosphate;()-Bornyl diphosphate;Linalyl diphosphate;LPP;Chrysanthemyl diphosphate;Lavandulyl diphosphate;(-)-Bornyl diphosphate;(2R4S)-177-Trimethylbicyclo221hept-2-yl diphosphate 2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H Multiple InChIKey=GVVPGTZRZFNKDS-JXMROGBWSA-N;NA;NA;NA;NA;NA;NA 627.1354 35.7 2;2;2;2;2;2;2 627.2047_18.9 0 0 0 0 464736.3883 472654.3383 0 0 37012.0784 76463.66265 57492.42576 104214.761 53234.92012 0 433975.1063 51725.42694 0 0 0 0 0 265513.1406 0 0 366016.9116 549398.1355 0 0 0 65744.11772 0 31770.56999 38214.23817 334946.7654 0 68330.61746 0 0 0 0 235201.9509 13257.08001 0 0 375149.6516 341812.9692 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30823.97561 0 0 0 0 0 0 0 0 0 0 0 325539.1011 0 0 0 0 29430.37944 0 0 0 25622.18609 0 168793.7575 0 0 0 30061.2337 0 0 25781.15334 32785.99253 0 0 565588.0473 0 0 0 0 0 48642.62474 0 89421.17837 0 71756.52028 0 65645.86952 74145.68969 59326.35139 0 64801.10444 132166.2343 0 0 0 102673.7269 0 0 0 0 0 0 64351.30925 50785.1751 0 0 67933.16629 58232.12167 54374.81012 859924.3282 54789.88895 0 57761.269 0 0 0 82255.09295 729603.617 59811.81149 57313.75029 0 0 0 0 0 0 0 0 0 0 0 0 0 314888.3608 213406.4583 0 0 12268.47935 88521.24495 99893.45389 150089.4543 343337.6825 0 22845.61491 0 0 0 27532.60466 0 0 0 26866.83386 45628.54847 104537.3428 26209.31641 0 0 177714.8158 17772.55145 264764.348 0 0 88358.92893 227633.4118 28139.68492 0 0 0 0 627.2047_18.9 C16541 Chlorophyllide b M-H Unique NA 627.2047 18.9 3 627.3462_202 931906.0752 1635569.971 838718.6439 1213794.848 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1275745.361 2077703.132 820908.8829 1069031.06 1373680.419 1438507.018 0 0 0 0 0 0 0 299012.3241 0 0 899222.058 0 0 0 0 0 0 0 0 0 0 117120.8101 0 0 0 482008.7442 530625.0418 0 219313.5975 0 0 0 957324.1377 683859.8798 0 0 0 0 0 0 477833.5566 0 2887784.674 2004108.389 1401719.201 1556396.178 1390361.602 1725000.369 283092.336 409959.3685 317045.2996 0 0 0 498695.1526 389189.4302 0 0 0 0 0 0 0 0 566175.8063 0 247316.3443 295636.6274 0 240001.1629 417546.8806 0 620693.037 0 0 0 0 671915.9345 1556957.616 0 0 0 1145906.706 260194.0835 1076488.879 0 0 0 0 0 2767565.167 2238852.842 1193808.906 1968277.633 2130296.485 2604812.01 477311.4687 631069.4152 677796.0926 473450.584 0 527799.528 459515.4131 448624.7266 599861.2833 0 0 448780.1592 490561.609 429496.7633 448746.1244 489794.8516 430606.2528 475701.2132 550830.4317 478852.1373 0 463418.7871 0 430421.5546 430651.3434 501405.0371 498399.14 444094.4195 430643.3225 430135.8362 515073.1327 614797.7696 441389.6323 465397.1383 0 492603.694 442742.3511 536417.0401 444664.9893 2932685.02 2801330.827 2052739.31 2058398.617 627.3462_202 C10170;C16991;C17567 Santiaguine;Magnocurarine;Lotusine;(-)-Lotusine;D-(-)-Lotusine M+Cl;2M-H;2M-H Multiple NA;NA;InChIKey=ZKTMLINFIQCERN-UHFFFAOYNA-O 627.3462 202 4;4;4 627.3715_43.2 448852.2738 330203.6117 270042.0064 305174.3371 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31955.782 0 0 0 269189.6824 0 381202.7675 370708.5343 320445.792 307997.76 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 251429.1231 261210.0648 227176.4258 353807.2954 276912.5791 0 0 0 0 0 0 0 0 0 0 273423.1586 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313188.9046 238951.9748 310767.4413 175424.1122 205460.9405 289202.2395 0 0 0 0 444182.6892 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314711.0336 289821.7383 303600.4009 538106.881 627.3715_43.2 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 2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H Multiple NA;NA;NA;NA;NA;NA;InChIKey=GGCUJPCCTQNTJF-FRCNGJHJSA-N;NA 627.3715 43.2 4;4;4;4;4;4;4;4 627.4069_240.5 0 0 0 0 131101.8476 173148.7235 109620.9846 193101.5523 287801.1307 193319.1805 193996.4071 189194.3865 271945.2766 185338.2229 184374.1095 191942.1241 114408.8058 118233.6727 112574.759 119002.761 123229.849 121585.0316 130774.6808 111612.6742 331030.9074 331963.4342 250459.1975 214465.0525 185649.4515 0 116355.2889 116664.4891 113928.3429 120925.192 137490.7286 131903.3918 118760.5011 131045.9192 241065.6848 0 0 0 0 503401.0171 390419.6528 209482.7859 0 0 0 0 0 0 132975.5221 352630.2486 0 240453.7646 141608.3086 378701.6123 70820.66496 175805.3374 420887.6448 170420.1039 0 115507.9714 151649.5795 488760.0105 179624.658 397457.3986 219029.7294 335301.5366 212426.0982 221946.1796 250541.9291 132924.274 128134.7573 246013.1746 235553.3779 85987.07714 141871.9179 115739.76 197336.5581 118188.2786 160798.5312 121817.5124 165603.4558 136327.7484 125937.7897 0 187444.1746 256302.8143 295797.6536 160285.7156 55921.54661 186379.6887 0 0 0 0 0 0 85363.64853 0 0 0 237252.3453 111387.4566 220098.8043 191636.673 166046.5825 0 61652.12446 250624.898 305729.7631 320835.3079 0 650018.5229 14752.76828 339347.2923 200901.5875 195213.1058 193435.0326 189748.9025 159473.5724 199503.6981 475798.159 232687.134 246011.2245 127143.2961 0 331839.0374 188826.0551 472837.4587 129508.926 191344.3973 194444.849 26302.54244 0 251822.5522 215037.5132 0 181101.5989 168554.0301 0 0 0 0 0 0 0 0 0 162178.9198 0 175589.8899 521111.9525 231432.6382 262835.8484 0 322531.6318 215905.2233 0 90788.49509 253849.1706 0 0 0 0 109660.4397 234525.5708 0 0 0 0 0 0 0 0 572333.8913 0 0 0 0 330776.6982 0 0 281957.6196 127817.1326 0 0 0 0 627.4069_240.5 - - - - - 627.4069 240.5 4 627.43_208.6 0 0 0 0 0 0 0 73195.39902 54273.0225 0 0 0 302641.7722 0 0 0 0 0 313094.9815 77978.87293 128728.4844 0 0 224596.9391 0 0 62882.10652 275855.6821 0 0 79715.96003 73112.47184 0 175588.9204 144702.014 0 0 0 75108.5694 107241.9408 178073.2046 66676.05574 70763.47709 64139.53108 0 0 0 0 0 0 0 0 0 0 83332.46862 0 0 100082.9229 210490.8295 188810.8471 144724.977 0 153705.4237 0 0 149064.5112 173548.0284 0 296263.6341 0 268226.4949 145449.091 0 0 0 204994.3697 89308.08849 0 0 0 98031.26651 0 0 110785.2115 73704.26004 90191.62402 74161.70127 43582.32634 0 0 96358.01234 79339.31795 0 0 0 0 0 0 0 0 0 0 109206.0913 226454.9523 0 90196.58698 98288.61522 260087.4066 351354.6102 94594.28084 72218.88547 0 0 116167.9752 105356.3251 0 0 145208.8375 52518.03153 0 0 0 91467.36838 0 0 82794.86404 0 104872.624 154563.6405 83414.67675 162735.0382 0 219057.9289 371561.7925 80119.27827 104879.9343 66784.86336 0 173390.9084 96239.97844 0 0 0 0 0 0 0 0 0 0 139529.2933 0 0 0 115759.44 0 0 0 145041.4143 0 104746.0384 0 0 146375.1487 290781.4281 122614.2666 276949.9146 0 0 63480.26618 111570.4 183571.3115 103068.0301 70841.22409 53786.02068 111273.0385 53902.83458 298564.4113 93921.03437 62318.48184 82387.297 133534.9646 47040.34495 69884.65841 0 0 0 0 0 0 0 627.43_208.6 C08712 Staphidine M+Na-2H Unique NA 627.43 208.6 4 627.5335_31.7 1758908.71 0 1116349.095 639398.9624 1251098.875 0 749751.2054 1147454.257 2760971.323 1118807.596 1990066.108 979768.4326 1198747.191 2044689.419 1229279.915 1221625.703 745681.1436 1022230.631 1139926.13 794505.8616 0 5358664.601 1085004.481 1178586.159 0 0 0 0 3496460.461 0 1048425.901 1129460.7 0 1332069.58 864177.7163 0 0 965957.202 1113585.647 884021.4833 1164998.957 815507.0239 1015760.153 920281.6969 0 0 0 550612.6089 0 864448.5569 0 240991.1767 0 852578.1314 1740352.265 1398533.455 1177711.08 1813475.607 1522863.126 798791.0537 1252323.919 0 1139223.853 0 1078794.848 0 2161482.376 0 946818.4568 1167545.748 730817.2675 0 1022144.645 779409.2374 1592386.113 0 1297074.729 1017856.37 955216.1162 0 1773224.688 1109381.725 0 1193617.697 879635.1921 1482181.456 2691390.224 0 1459259.21 0 2484311.866 1456830.153 0 1295595.624 0 0 0 0 0 0 958754.197 613997.5587 1248703 1676600.654 1202972.838 854051.8719 1350814.692 1300150.935 743768.1821 0 1204223.871 777308.8861 1195823.786 0 969460.3057 876550.4549 1830676.316 402035.432 1801496.207 1322360.458 1026840.972 764074.2292 1227711.799 1988951.02 1874775.818 1495447.296 0 1968143.624 1107889.588 0 5392971.765 1501176.862 1099212.682 923547.673 1663080.276 1443224.308 706840.4295 2725340.016 1369681.672 1291212.785 1170670.706 1388656.799 1307403.46 0 0 0 0 743604.5527 1248457.401 2056210.125 1991827.047 895630.7872 0 731032.1286 1367175.629 1376458.953 1906647.8 477246.8848 1799575.541 1123357.812 1017404.013 2284462.245 3468058.173 0 0 2030435.503 2079164.989 1253582.629 719289.7307 2522731.003 1803754.687 680053.2085 1487852.582 1000980.414 1512042.246 1097055.82 1330366.038 0 2829843.589 1696312.358 497180.6015 2003532.751 2776645.672 1083431.782 1493566.338 1248139.954 1510542.623 0 0 0 2436027.101 627.5335_31.7 - - - - - 627.5335 31.7 4 627.5536_271.7 9183431.457 6783387.925 4728395.233 4378155.901 1170040.708 1354869.278 2229966.55 1592512.941 2036595.62 0 1547592.976 1846439.467 1831444.257 1612354.701 1839126.046 1702106.353 1702354.021 1644809.265 0 2070347.238 1839356.821 0 1768384.056 0 2167522.658 1734907.488 2161445.669 1812654.744 1503041.652 2043709.326 1586033.798 1999799.786 1851004.02 1661857.201 2093365.904 1970031.423 2635130.373 2130245.111 1900368.11 1728842.215 2940156.843 2873315.689 1951007.321 2447040.843 1973526.564 2257678.916 14464860.22 13081306.12 11714170.03 5835058.789 8022694.428 8114498.08 382306.0093 977079.1571 1709758.236 2304817.192 1631137.96 1621390.007 1450065.239 1558167.149 1217678.447 0 1898796.999 2463304.065 1329357.851 1735773.594 6322073.108 6398751.11 2140975.9 2466017.116 2190924.485 0 2052976.985 2162811.847 1816991.082 2671874.761 1796938.524 4126238.089 1792527.068 1964574.947 0 2151283.091 2429608.659 1404967.629 1049014.446 2084031.948 1108399.682 1698245.922 3464860.423 1764219.335 1599964.942 3451074.393 1614056.918 1022980.059 13949884.32 13510255.18 7716955.316 10666214.89 8408427.585 8222794.827 618255.0015 182442.23 1268560.408 1570131.813 2376916.244 1922354.455 1754673.539 3037363.873 2310278.922 2293337.9 1766624.327 1140513.212 0 1399278.542 1832641.624 3282474.771 1613879.52 0 1453251.534 1795483.254 796984.6086 0 2755037.392 3087112.824 1741636.282 0 0 4235317.165 2377438.951 2311710.188 0 2111272.473 1745956.691 1752590.885 1874100.826 2303054.924 2001078.659 1835582.087 2513542.675 2596015.542 589418.5036 678587.5296 10903072.53 9033423.339 12161542.91 5958526.524 5371494.713 5258298.129 0 971126.6499 1573010.525 1081846.998 2486985.994 1148180.158 1482825.995 1391097.606 1118907.097 2234057.352 3348957.666 1744571.033 2811047.128 1350468.269 2180457.64 4939986.176 1443936.085 0 2567245.437 1266350.962 910533.5789 996104.0035 1104747.452 1147786.171 1218890.317 1690638.304 1395233.935 1196045.307 1161029.306 4220218.875 0 1700295.088 1545351.92 2450031.79 1406120.457 4366572.768 3437814.049 0 755816.1069 10933712.09 10428971.16 10197686.49 12941146.77 627.5536_271.7 - - - - - 627.5536 271.7 4 627.686_24.8 0 0 0 0 473282.7074 648821.0765 651189.6874 2847699.109 889390.2882 1145083.21 1399432.788 1136767.036 851743.1793 304246.5144 1180345.562 1421554.557 277432.3291 1878020.555 1790151.871 622503.7828 1428046.843 887825.9474 556155.2288 927195.8292 504641.5741 500166.7239 614912.1588 536092.4727 490369.1594 468342.0466 616109.7846 444400.024 1494447.67 843147.0753 1488168.308 688842.851 672915.0728 3204678.807 1063627.697 411200.7208 352738.0509 880551.5913 1060731.316 846542.9723 757378.7776 335891.3662 0 0 0 0 0 0 1028924.631 829087.6595 2465060.966 1579484.44 1470844.777 864349.9189 1431464.462 1435913.063 646218.4778 678579.3455 1298483.014 2416702.939 719981.4335 647499.6507 567113.301 479500.4759 401756.9829 448815.8344 864071.8814 798802.0719 1489063.736 1049765.444 380323.59 581414.2312 581706.7706 1828330.027 541330.321 414939.2621 748329.2596 681318.7152 579296.4453 683369.492 490772.9973 949646.9314 599922.7292 770459.7466 571511.3946 734299.366 532760.1643 441695.8734 1505170.41 600417.296 0 0 3496663.951 0 0 0 627950.5972 756081.974 567828.0407 631517.3361 428507.9664 1022132.33 960945.6328 1499829.03 1289513.899 490991.9739 785046.9385 1602712.323 962060.9739 2189425.308 173974.2681 1475202.271 884312.9843 585591.1616 651915.2081 804885.7561 856500.0316 694915.3421 856084.2004 477965.593 3785750.967 331110.0476 870850.0152 794096.2844 323133.145 0 499799.8472 622226.5174 2007231.717 2470654.542 896912.4636 817555.1172 1093262.998 885610.9867 571781.5511 995695.5641 598199.6356 1486251.205 0 0 0 0 0 0 928290.818 698665.0427 1098487.081 672421.3883 463160.1075 1151618.395 586835.6841 466828.7625 548849.8099 1126740.641 0 481984.6459 810875.5829 567537.2796 551879.6812 1201973.524 827862.5303 801157.6288 777618.3618 271187.3252 1302303.035 518171.2212 1227784.65 431927.5871 2243712.276 1471166.467 713172.5693 502144.6251 1510387.265 995266.0722 530333.3498 1113686.043 684418.1642 769076.1526 651548.2166 415929.2751 573197.9998 2949441.221 550269.2326 2147395.614 1831014.917 0 1435524.686 627.686_24.8 - - - - - 627.686 24.8 4 627.706_20.1 0 0 0 0 210577.7852 207516.9935 0 0 0 141127.9117 114691.8453 68833.0318 72922.93106 0 0 39598.53568 0 0 0 0 0 316086.2199 0 0 220227.4005 589781.0754 0 0 0 36475.98574 0 0 0 0 0 291588.6844 0 0 0 0 0 34941.61024 0 0 260882.8975 304411.4058 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 44968.15957 430703.8726 0 1240975.586 0 0 0 0 0 0 0 0 0 0 0 13180.39573 0 0 0 43144.82518 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 437716.684 49249.10692 166751.8155 0 0 0 0 0 0 0 0 0 0 0 0 173937.7787 0 0 0 0 0 0 0 0 395673.7018 0 34806.05578 0 0 962123.0787 0 627.706_20.1 - - - - - 627.706 20.1 4 627.7977_26.5 407700.6288 0 0 0 641185.255 575683.2364 773139.049 471177.2306 519819.9833 493885.5033 394021.3801 394666.189 891765.1959 437678.9907 440031.1374 488068.9377 2129096.179 560182.7965 361807.8146 598032.1835 618734.0407 612069.6765 496543.2159 680385.1258 705618.8743 589930.5164 919005.2054 333794.6214 469557.9476 514261.403 504007.4893 585869.796 369353.9635 573733.0525 1030434.179 490621.2934 455537.7566 514178.2916 592969.4912 639022.1945 604518.2752 410598.2523 366530.9549 704478.4864 991246.3576 677044.9106 0 0 0 0 1049751.279 612254.3552 812713.5157 795281.4318 708795.7405 451406.8731 507585.0142 619965.7082 599733.0613 592629.6041 1216704.932 747806.3264 1165814.965 1822327.28 639980.6492 1030082.906 541459.9006 700943.5189 462974.5029 531337.7743 603619.7529 568206.1176 741289.9549 723372.8349 431736.9 347945.7201 333196.942 585533.3505 600686.3252 657837.74 440634.0301 440550.3894 667613.6978 315146.9574 514396.3291 484899.1733 390861.4065 558704.2932 488584.1667 384462.2921 439948.0963 420951.2508 599188.7964 787356.775 1369081.892 0 0 0 0 0 926453.8454 1248603.793 594708.8797 582141.3105 446614.488 640810.3585 549439.7659 551225.5785 509604.4798 525551.59 435460.291 515667.1774 604382.8238 463924.889 504217.5637 550433.4688 675573.7972 500406.3086 407878.1392 597886.8274 876750.9461 874135.9383 630216.8825 502456.1578 1766303.709 393813.5177 977424.3102 449088.7609 431327.9446 1186732.39 434949.9682 445349.1412 384638.8023 612534.9919 584152.1723 662677.2125 552696.3223 580979.9301 542517.1269 637625.4374 755132.7956 707011.8968 668270.1595 817690.7564 301728.3148 0 0 0 1182082.707 1188522.304 474530.1252 843863.7327 598576.5869 665779.9525 458590.8237 443750.1563 454082.4559 416833.62 427122.6637 517273.1075 413923.4429 429566.7831 338210.0533 527064.546 463718.4335 453855.1186 483775.1737 1977549.437 752862.8068 412783.8295 982884.8573 975207.1024 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13641418.26 8447670.557 9000962.744 10148071.54 9594907.986 8201293.514 12089841.25 9461684.31 11889160.53 8626736.317 10109343.44 9171388.742 0 0 0 0 0 2450819.035 4771245.437 3371477.621 12048837.31 7472296.277 7323268.269 6961193.209 8696071.127 10158486.83 7218145.676 7704608.856 5621178.907 6566666.994 13962754.32 11036061.33 10658955.23 6525370.983 8028199.434 8965245.487 8936195.921 7062218.182 5203975.757 9208298.871 7972354.403 8113096.249 4906414.914 8592572.502 12249244.91 9829265.276 9345152.351 0 14977486.12 7419183.415 10182635.98 7866135.331 12045516.82 11483860.08 10269589.53 6758933.534 10260905.14 2255354.616 0 0 0 628.5759_23.6 C10154 Juliflorine M-H Unique NA 628.5759 23.6 3 628.6533_30.6 0 1228745.625 0 246990.9606 0 2170952.95 1698478.335 413092.4847 0 1936984.412 1933274.907 1629005.391 747702.1833 2149961.736 295177.4721 0 0 0 1610517.238 569393.4195 0 0 0 2044150.568 0 0 0 0 1640808.404 2595980.035 0 194311.8107 0 0 0 0 0 0 0 0 0 0 3180451.069 0 0 0 0 0 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5630044.116 5056359.817 2499806.5 7017745.76 5139934.158 4328597.562 4737905.35 1894591.583 4283353.849 4035133.939 5127130.083 4256650.622 6495469.632 5552201.175 2790649.322 3704867.62 3236517.213 5541574.418 8079032.893 4634001.953 1824957.292 5893702.938 6344206.151 6280324.512 6267749.395 5439778.568 5136748.778 6067385.58 4326275.891 5614560.696 259067.6012 0 0 3028590.123 628.7598_25.5 C18962 Kelevan M-H Unique NA 628.7598 25.5 3 628.7621_136.3 0 24494.8865 0 0 0 380305.6989 116820.5902 0 67517.29698 69425.62346 71704.10106 56871.1159 61586.39098 68201.87358 0 992779.9647 167159.6668 0 92787.70733 101376.0991 0 381924.5718 183837.995 687897.5923 475955.9968 516270.7315 111548.4277 144560.3969 563699.8963 59758.14705 74034.8599 111831.8535 434138.1459 97720.59535 0 0 674794.6854 129056.1207 115189.6618 99350.66267 100239.6896 834511.0203 371946.8524 305410.927 732995.5062 784594.8681 253959.0597 0 0 157348.6699 661714.2186 475727.5034 224350.7632 416983.0086 220553.5784 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827137.6108 772097.7761 188920.5543 199587.1821 455747.6473 1029094.093 799285.9332 811524.5404 487266.8394 1144294.724 756294.4411 893679.0507 565098.1877 633784.1503 503786.619 776612.5148 363485.9309 763582.2318 0 323522.4892 760198.5835 976638.7958 560789.0223 286482.9991 352053.8707 0 0 132995.005 0 0 0 0 0 130962.8791 292536.2084 401025.3409 369700.9355 363579.111 836811.0163 217572.0238 168865.6586 619478.7127 812766.1848 680978.6169 777716.021 760439.192 1000017.313 581932.2646 744798.605 644989.1533 35522.58008 0 626147.4796 625546.1705 822061.9126 686069.7662 739961.2762 1057808.161 809099.3782 862581.5002 605655.8084 1152447.37 1207175.505 1098314.649 790276.3726 171272.5325 489722.6919 707875.0816 137481.6463 301898.5847 0 0 61832.30987 765761.2361 629.1221_205.9 C04491 Cyanidin-3-rhamnoglucoside chloride;Cyanidin 3-rutinoside chloride;Keracyanin chloride M-H Unique NA 629.1221 205.9 3 629.3654_211.3 1285801.62 1382931.951 1075405.582 1302121.178 0 0 0 0 0 0 0 0 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 3302217.287 2871392.354 2021734.116 2028845.333 3019521.064 2177092.392 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 3310875.671 3006996.706 2182674.654 1733245.176 1983959.155 1925557.333 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 3097683.951 2931580.799 2191740.209 1728468.646 1759775.722 1711396.51 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 2642022.25 3489462.391 2255412.627 2414779.464 633.3195_207.6 C08516;C08530;C10692;C11980;C12238;C13730;C13794;C14988;C15007 Amaryllisine;Lycorenine;Haplophyllidine;Avermectin A1a aglycone;Papyramine;LY382884;Pitrazepin;4-Nitroestra-135(10)-triene-317beta-diol;4-Nitroestradiol;2-Nitroestra-135(10)-triene-317beta-diol;2-Nitroestradiol 2M-H;2M-H;2M-H;M+Cl;2M-H;2M-H;2M-H;2M-H;2M-H Multiple NA;NA;NA;NA;NA;NA;NA;NA;NA 633.3195 207.6 4;4;4;4;4;4;4;4;4 633.4923_220.5 4910953.239 2146950.855 0 0 334620.7373 341761.6852 413289.6548 222016.482 307368.9917 236301.6998 213765.2566 223936.2678 363080.6546 251376.4927 311364.7066 0 0 220777.5247 0 284780.7223 0 224389.6367 263333.5161 524863.3653 378919.3309 354566.5328 0 223916.5562 271245.2132 263735.0587 0 0 303671.8315 0 422695.4538 340410.6591 434975.3946 325532.5402 360977.2621 447936.8284 470364.9681 452065.6526 0 0 501247.873 563962.0589 5100053.918 4102058.733 2176435.116 0 2546736.271 3161401.699 349160.2286 426468.6133 524650.0865 426147.7032 319727.817 226357.416 315274.802 330790.4455 361113.8729 363599.6365 617570.5942 523922.8794 270327.7787 244685.4086 1246529.163 814749.746 261882.4767 230228.9749 264916.1609 204951.3691 652888.2499 674489.8353 268155.7022 178840.5321 248015.4961 436580.8939 246162.0079 302317.6687 313065.5783 524328.1445 277737.6039 403871.7938 323095.3096 347654.2211 335183.6123 468986.6255 420938.3309 254803.8803 385167.1704 566720.2692 577165.3263 506952.5637 5174462.414 5870582.52 3082576.988 1566730.132 3104563.583 3081389.411 285016.9364 218669.3285 114330.0427 278695.4028 311639.9852 233650.6243 323594.9655 261027.1915 187903.4062 335330.0114 216983.3048 217369.1399 203199.1956 249278.6372 286469.095 512473.9452 223595.2701 228589.5982 367235.7093 426307.3271 439433.7435 561816.1002 355278.6183 386380.5634 440440.5453 280310.085 352402.1623 802368.2872 411087.9448 385539.6622 242202.741 549359.1965 378721.2709 411115.806 383162.1746 712490.6439 452029.531 654697.6856 438480.5533 680401.7375 359928.4809 344392.4943 5709897.836 5135175.244 3598475.236 1652536.389 1513103.188 2222151.103 250199.0747 314519.5826 264665.2425 273837.2875 646379.294 282840.6225 261128.0227 235454.1306 214475.6707 264115.5676 707973.0901 385645.1632 201554.8073 239895.9509 512749.6274 1280189.351 432120.2713 446117.5086 348012.5577 567091.9588 562419.9402 149226.9298 229335.714 187101.5498 286644.3647 361036.4852 280841.7049 194656.9551 204136.6605 955418.9592 230959.1371 269007.4999 250755.0954 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7020995.271 8216149.764 5362356.098 6061818.069 6659229.596 6750674.354 5662085.503 6132891.678 7001482.392 6070938.008 6202419.151 7465232.222 7323467.113 5469572.818 5531220.731 7001123.883 5616202.611 5253659.878 5755907.248 6906631.279 6708472.685 3115389.936 5369620.328 5768649.064 3612074.345 7626273.518 6000719.892 7070925.184 4532077.248 6891760.621 4550481.978 5927370.29 5220788.464 9821090.69 11075233.95 5000020.557 7055856.347 9194697.671 10150248.22 7132844.989 7035035.54 5386231.589 7282094.913 5192320.717 7921954.473 6157168.567 6197871.114 4624168.608 4358794.72 5474803.561 6058978.717 6416726.467 5165596.3 6431757.271 6510223.703 6980341.266 6902853.782 6502311.434 7244513.221 7345217.52 7919178.365 5022666.945 5467979.014 3044364.889 4562245.516 6957740.825 7479342.372 3751064.345 3021533.308 6151629.344 5688588.922 5626769.466 5330666.835 3662079.643 7899999.112 6004122.796 6190284.255 6030202.435 6703111.815 7006391.899 6840783.244 9619182.285 11563175.78 7089321.919 7328792.285 12300959.49 10030311.42 7732046.278 6337523.763 5389038.727 6711547.131 8620455.237 7821627.811 6182969.006 6891215.169 7317989.322 5582852.696 6099471.721 6392739.082 6407093.131 5045788.034 4339434.4 4335692.114 4874157.101 4780960.004 6029017.535 7076532.386 4828062.248 5975870.624 4401803.92 6071450.539 6412982.347 4956078.502 6345841.444 3296381.947 5152205.066 6578320.596 5543845.173 4485959.394 5341048.791 5519115.409 6831190.483 7460903.22 5805238.145 6672455.499 6236094.531 7621574.464 10051041.14 7316398.436 6770486.542 634.739_26.7 - - - - - 634.739 26.7 4 634.7786_25 0 611648.9469 0 0 1710610.683 974954.6857 0 0 424774.4059 0 0 0 1870626.289 455991.6349 0 0 0 0 0 0 0 828791.1923 0 0 0 0 0 0 0 1294631.314 0 0 0 0 0 0 0 1011900.951 0 945250.0329 823756.5699 0 0 1971509.594 0 0 0 0 622966.1384 699377.9152 0 0 0 0 0 0 0 0 0 0 0 1271690.193 552372.8232 0 804569.0549 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1311608.601 0 0 0 0 0 0 0 0 0 0 628893.9646 740625.5096 0 630844.9389 0 0 0 0 0 0 0 0 0 0 0 0 242076.5862 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 751804.7961 0 0 0 2723946.56 969074.9261 670452.6822 0 0 0 0 0 0 0 0 0 598395.4274 0 0 0 0 0 1265422.752 0 0 341923.7408 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191222.5873 2260652.438 0 910982.1737 0 0 1477302.346 0 0 0 0 0 0 0 0 1574015.49 1629897.981 0 0 0 0 0 0 634.7786_25 C19130 Tridiphane 2M-H Unique NA 634.7786 25 4 635.0343_212.4 0 0 0 0 0 0 65186.23205 0 0 67074.47235 76827.93134 0 75274.83788 59537.5426 69438.8474 68151.69826 69793.4992 65088.97444 71677.10819 120937.46 190950.9986 81268.6493 0 103295.0023 0 0 0 0 67106.98061 87787.75866 0 67095.58046 79221.78648 60301.97667 65989.58696 122817.7736 79989.15965 87518.78617 83192.7823 0 74121.28435 0 75175.62088 0 0 0 0 0 0 0 0 0 0 104078.6829 85156.09504 90613.41875 0 69543.97293 120945.8365 75983.83545 84314.07137 91823.98341 95003.18307 80592.73226 105371.0665 141820.8734 105385.6516 71861.40564 84605.41796 66408.88435 131934.4767 87205.12604 156406.8792 84629.43004 65104.05003 87162.79363 89295.42225 71051.93168 80863.44625 61226.18772 102789.5009 73753.0241 93554.27626 87603.54873 89563.29036 87849.00557 88520.6324 78121.44435 95479.86737 85235.77958 88874.94401 94676.61876 0 77727.29047 0 0 0 0 0 0 103547.91 113017.3016 122594.7206 128802.0485 130756.8591 118218.3966 78284.06122 78493.44019 89400.56738 359916.3782 61942.7911 58257.72119 65150.84108 61398.40577 86495.66174 91954.99084 57121.61269 87849.9492 77225.02845 74574.7155 132244.9671 0 73436.7863 47983.58608 81659.61439 66200.16352 67533.51309 252662.7585 83399.58399 49867.99683 81252.99435 84431.91335 91930.71502 93614.24333 49935.36224 95561.16432 101482.6444 100233.6533 95374.24048 81625.02134 62491.72814 20940.92637 67952.87793 0 0 0 0 0 72300.33366 87597.35928 134664.4194 123041.0973 98617.75887 102137.1768 105734.093 68677.82166 180925.2129 171299.0717 128796.9454 50871.6999 84407.84234 60662.0807 85241.83774 67329.06695 113978.0629 101714.8467 90341.79428 68801.53454 86504.20674 104843.2182 75832.54948 89603.783 61126.00397 127449.9682 130564.1198 122143.1125 84307.59226 133181.9979 147173.6395 139826.2324 110716.0246 127385.2678 84910.51476 100479.4954 75595.07764 55354.51406 55759.78036 0 0 69907.48496 1143883.463 635.0343_212.4 - - - - - 635.0343 212.4 4 635.2316_73.3 0 924495.073 2817400.789 3172365.125 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 3164132.445 4250862.595 1417669.995 874933.5032 5109545.93 3694756.883 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252034.1609 0 0 0 0 0 0 0 0 0 0 0 285338.3774 0 0 0 0 0 0 0 0 0 0 0 3691082.56 3557672.039 914172.6869 557522.5493 4578532.285 4916393.626 0 0 0 0 581086.7267 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163704.0262 0 0 0 0 0 0 0 0 0 362130.5899 0 0 0 0 286202.3987 0 0 0 0 0 2384107.504 2734100.622 774862.561 618987.1299 3545720.194 4400539.031 0 0 0 0 0 392834.3096 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227569.0343 221082.755 0 0 0 0 0 4654064.873 3925190.607 994757.8521 0 635.2316_73.3 C09134 Mezerein M-H2O-H Unique NA 635.2316 73.3 4 635.3256_213.5 0 0 0 0 0 0 0 0 0 54366.12193 792895.5776 37186.7063 0 7061.620846 0 103630.0462 0 0 0 95856.21419 8021.733802 0 0 0 0 0 0 7125.041152 0 0 0 0 0 0 0 0 20477.65794 0 8123.470542 0 1884.938423 4679.836046 106322.0326 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25468.56631 0 0 20374.43407 4550.289346 0 0 0 0 2931.630301 0 0 0 7925.479489 4584.037132 0 9288.149232 0 6495.725733 0 0 0 0 0 4836.733967 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8435.955909 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31251.57578 0 0 43283.24614 0 0 0 0 0 0 0 0 39450.40686 0 0 33831.7996 0 71800.46094 0 0 68885.11268 0 0 0 0 0 0 0 0 635.3256_213.5 C09170 Eseramine;(3aS-cis)-33a88a-Tetrahydro-N3a8-trimethyl-5-(methylamino)carbonyloxy-pyrrolo23-bindole-1(2H)-carboxamide 2M-H Unique NA 635.3256 213.5 4 635.3326_216 1188890.158 611473.5844 578480.2965 727816.2318 0 0 43666.94146 53890.44166 42777.5533 53796.70439 87281.74095 75633.95499 102919.1266 73298.14864 93438.64303 57766.96142 40416.45277 56632.81482 126189.5903 73771.85664 88565.42082 70594.46071 124848.6265 58163.48495 1428.443186 0 128560.3621 122686.3457 61935.29423 78566.03454 113645.7206 98736.84475 116273.898 174589.4543 84538.06588 57811.22624 125645.9513 160365.1953 86985.83619 113418.6309 41906.39183 40499.5888 46947.00203 31754.49649 23644.73458 24153.0361 244136.0005 412370.9693 207875.1132 749631.17 667806.2932 878290.1862 0 0 0 14523.34359 67170.69745 28263.1837 84699.26424 40919.34483 43373.62874 0 0 59547.59679 73053.27213 65518.50198 158853.0218 199054.6664 115181.5889 73071.0568 86041.4137 70461.45348 72657.26691 237289.9198 64632.82562 90114.1022 24303.13141 148868.7104 87031.42677 83073.74577 72810.21503 102057.691 60581.47871 90113.50938 44775.65324 97958.91836 58043.01405 145218.7041 58715.86725 93096.59069 51080.31732 76277.63208 0 0 108833.056 457895.3627 732013.6799 525281.9789 696838.0619 901052.0966 0 0 0 0 54877.67673 74195.68705 60720.62032 141921.1633 55207.1067 83085.36473 143462.7773 77660.61967 73692.66523 86598.62689 169524.2388 31947.77252 52673.2576 135516.0189 213810.8712 47043.35854 0 0 206997.3914 163452.4696 167038.7193 45609.25321 242095.4919 94233.70898 106415.7138 57342.48362 174980.5461 214577.2397 80695.51795 52121.90624 124960.4513 108307.4703 99128.80166 108438.6505 236880.8325 23615.3641 0 66950.69344 286601.0867 174426.2357 160915.1684 846554.5717 287064.0793 506934.3326 0 0 0 0 0 0 0 47385.62373 12651.59077 5942.616243 82068.66128 48467.07824 98024.95112 55074.50155 54172.41022 161212.6678 94547.59128 127436.997 39636.95818 0 0 29646.25279 58561.53293 630036.3878 48711.50455 52516.81766 155403.5865 140232.4502 53062.82031 84997.38078 174141.7642 78432.16057 144012.2656 59849.6068 122238.1022 236146.9148 225895.9569 0 0 456721.4324 329209.153 456701.2101 460584.7748 635.3326_216 C12098 Ansatrienin A M-H Unique NA 635.3326 216 3 635.5238_245.9 5239899.965 9604754.615 4720573.793 4978130.627 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 4800690.736 4563286.114 6647075.593 5481611.319 6262937.365 6226241.022 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372455.8109 0 0 0 0 421180.5964 302700.3508 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313441.3051 0 0 0 7420519.77 7379283.545 5367094.462 7900767.57 5437677.366 5175094.403 347294.9972 381108.7549 0 0 0 0 0 0 0 0 0 0 0 0 0 345629.0374 0 0 0 0 363624.2645 384555.1392 0 0 508664.7871 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5940659.112 5610658.485 7997350.104 7048944.734 5184518.858 4998038.537 0 0 0 0 1168356.469 0 0 0 0 0 516323.4333 0 0 0 0 0 0 0 0 470074.619 486434.373 0 490587.697 0 1193085.319 0 0 0 0 861256.3098 0 0 0 0 0 0 0 460316.2273 0 7145544.934 6620290.007 8549729.019 5739529.785 635.5238_245.9 C05811 2-Octaprenyl-6-hydroxyphenol;3-Octaprenylcatechol M-H2O-H Unique NA 635.5238 245.9 4 635.7719_154.2 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 105914.0573 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181894.8598 0 0 0 0 0 0 125029.6811 0 297770.9834 103416.6972 0 152243.3476 0 208053.6436 206640.1142 0 0 173822.5951 0 0 100469.8633 120581.9203 0 0 0 0 208588.8964 0 0 136064.8555 0 0 0 0 0 0 0 0 0 0 0 0 273189.4319 89647.11635 226673.7002 115464.7314 140010.1693 227302.819 242970.5891 94580.80497 0 187224.4113 0 230949.3186 0 0 91691.1781 0 126833.9058 0 267184.8473 177511.9012 214048.1264 0 0 0 0 0 0 95002.20889 90698.55819 0 278483.4048 0 0 0 0 155345.2279 0 72935.25716 122552.4665 0 0 0 0 0 0 0 0 236643.5686 0 177726.7252 0 0 112624.873 0 0 0 0 0 111731.6413 0 0 0 0 0 0 167883.9213 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 635.7719_154.2 - - - - - 635.7719 154.2 4 635.7819_30.1 0 916100.4986 660602.1318 1037881.383 0 0 1729287.985 0 649451.7311 1577753.793 0 0 0 0 0 0 0 0 0 1678846.819 0 0 1376697.808 1446114.505 1524285.379 116958.0171 0 0 0 1527732.825 0 0 0 0 0 481050.8127 0 0 0 53568.65315 1584713.352 0 0 0 841720.5442 1080105.048 240053.6912 607156.3768 0 548191.4455 484763.2457 428592.3113 1128045.166 177876.2524 862374.7174 0 2583014.472 1743854.914 0 0 1088920.578 616327.5085 764405.4762 254109.0722 767355.1173 513981.9153 0 226280.9305 0 441688.4187 990047.3621 669053.1521 799604.6887 483715.7512 2277540.444 0 647311.2731 0 0 2240875.508 0 2046066.993 0 0 620589.8532 0 203090.1049 0 1225847.843 0 2202139.03 0 716240.9416 398035.4685 1884061.917 569415.8437 576037.5778 470163.4748 591779.7037 484103.1641 497276.9402 739696.4879 0 0 0 4081424.2 563309.288 1705077.016 457826.7885 0 0 0 444735.0867 0 0 0 0 2855289.883 0 0 0 474904.3723 0 0 0 0 1018554.64 0 0 0 0 0 0 520799.5699 0 3172787.15 0 978352.7077 469760.4253 0 1446710.024 756721.9664 1768502.569 677629.9292 411534.8416 515950.2381 722545.8508 460007.0229 1075283.528 585010.2743 983552.6745 666124.8057 872719.3778 830117.0695 1672294.444 0 2383262.675 0 0 0 0 0 0 0 2968882.507 547754.8046 0 400647.0204 390843.0955 2380334.297 0 2585355.586 0 0 0 0 0 2053673.818 0 0 0 0 643854.6368 302000.7277 708926.3977 0 1515932.542 1291610.568 720717.0891 387557.0827 871244.2622 635.7819_30.1 - - - - - 635.7819 30.1 4 636.0832_35.2 0 2992429.401 6835711.204 5739953.992 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 2724944.171 2583424.647 2240723.639 2178800.127 3438138.6 2969139.985 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3428837.378 2696639.949 1484153.081 2099361.992 2607181.943 2564398.143 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 3030041.117 2072336.747 1151180.404 2471616.514 2494513.985 2429805.99 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2218893.93 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3056021.531 2337906.539 1934232.449 0 636.0832_35.2 - - - - - 636.0832 35.2 4 636.236_75.3 0 371405.6226 761926.6908 1071573.825 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 872242.5711 848251.1984 328145.9174 0 1042454.801 1013918.898 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 824267.7503 1050924.319 0 271444.9743 904828.7071 866451.8857 0 0 277780.3677 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150441.2081 0 0 745902.8463 831020.9684 296014.381 0 833122.2351 795619.7566 0 0 0 0 0 0 464542.5459 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 828486.9195 876891.9279 291768.5492 0 636.236_75.3 - - - - - 636.236 75.3 4 636.2537_203.2 2312732.648 1275307.909 1043582.972 1062002.557 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 1880620.581 1486232.455 1084524.149 1196797.429 1029158.457 1301968.64 0 0 0 0 0 0 16803.22305 0 0 0 0 0 0 0 0 0 0 0 201325.3405 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171466.8283 2084744.93 1836144.549 1126119.99 752941.4579 1179051.553 1354433.571 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 1939973.924 1866485.047 1162596.516 823883.1217 803866.6281 810489.7956 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1168504.45 1240120.367 1170891.399 1342260.988 636.2537_203.2 - - - - - 636.2537 203.2 4 636.2618_207.5 1336285.544 804231.7437 622796.6036 584364.3064 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 506885.241 516635.969 367638.6424 498882.4978 806865.3313 726490.9517 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333652.3206 782345.5558 591559.8715 279230.1214 283274.3418 310322.712 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 0 0 0 0 914042.984 0 0 0 0 0 0 0 0 0 0 0 846140.2503 705775.8001 515474.3171 520524.1937 306051.1362 370623.2747 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1082063.04 1063035.39 614006.1213 535661.4128 636.2618_207.5 - - - - - 636.2618 207.5 4 636.3393_213.6 3506958.12 2269127.526 1892167.567 1968106.832 0 145021.0391 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2494218.396 3105280.987 2706877.267 3185491.871 3468339.771 3334294.607 0 0 0 0 0 0 0 0 1032732.336 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 0 0 0 0 0 0 0 0 0 0 0 3329850.899 168432.7558 198311.8526 457651.5603 203452.9286 409443.3548 192996.4491 194198.9918 214110.36 161539.5301 205164.5075 212374.6922 198945.7707 618798.6185 0 468508.0421 186365.0316 175745.6352 395634.0824 0 263795.5947 222256.8418 186740.3112 227382.0699 290598.9208 263871.6649 229670.5143 217949.3682 691526.777 342674.0268 184885.4667 192437.3333 221850.5003 233552.6289 252690.617 0 267638.4064 180909.5323 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380895.8104 151945.9002 0 0 0 108562.6258 142418.8923 164430.7708 223796.5825 115869.3847 109078.1209 185905.9751 0 0 0 313662.0482 172415.6753 0 614222.1599 135427.5234 154371.5751 0 121864.6098 0 120381.1401 112268.9528 117000.5317 108697.2117 121664.922 118127.0881 126136.0929 0 0 0 6065583.94 0 681248.5138 636.3393_213.6 - - - - - 636.3393 213.6 4 636.5185_30.2 2582945.72 5514168.594 3579940.894 4357067.829 1696365.174 1835650.405 4857118.098 9371876.786 2794615.093 4141003.496 4354931.07 4079836.176 4294168.723 4185548.073 4681966.317 7727827.386 4843374.236 5272336.082 5386159.435 4141423.894 4275141.85 5862753.102 4218092.571 4361031.618 2695505.675 2961730.095 4109344.356 4374842.322 5819900.402 4385669.595 6003013.795 4625141.56 3462950.721 4053844.943 4782591.077 2205856.16 2953006.772 3655109.407 5150513.167 4384879.481 4448857.862 4911399.164 3491137.475 5280748.452 1886499.24 1790031.084 4569974.646 4698541.316 5331925.379 3105583.752 2802162.836 2327268.262 3962367.653 3968065.675 4254911.431 5966367.549 5773651.476 7606008.199 5746504.222 3212097.141 6098701.5 4974893.897 3812224.275 3999736.78 4310666.087 4233463.857 4849803.497 4632181.58 4644436.389 4452518.983 5240009.416 5834473.758 4005095.357 3305612.176 5418203.16 4112440.986 6545466.131 3888246.947 3467477.365 4731726.207 5798729.321 5492807.128 2420716.154 4545926.673 4834058.504 3795671.496 5712672.942 5573913.175 5245486.53 4373159.479 5042941.078 4788894.593 2673278.037 2608362.116 3102916.689 2730974.033 2508031.254 1151835.408 1880404.75 2230685.67 3982390.536 3986846.978 3422323.044 4816943.327 3659535.746 5552207.279 4378026.882 6299521.604 4214735.267 1188825.794 7084676.266 5148139.578 3428976.023 4622017.825 5146146.779 5966536.66 5701349.616 6243486.707 5537171.576 4329847.864 4182679.536 3977363.776 3376526.986 4508055.444 6343883.393 4390125.886 5805272.844 4707983.758 3294288.386 4754815.085 5003752.105 5747703.835 4842547.606 4573431.701 3303210.849 4887015.132 6305944.687 5689802.14 4421848.931 4995898.068 2976910.937 3878712.309 1951070.084 3565016.509 1298226.732 1367107.966 2411370.549 4653541.048 5716277.468 5184979.51 4790448.895 5494351.139 7229951.628 5592034.557 4928971.712 5299284.851 4577321.136 2836851.629 5413047.296 5252606.204 2966820.719 4622647.532 2234314.185 2233151.074 1794950.602 5169013.136 5420676.52 5473246.792 4853291.787 5292329.466 5699994.335 3331441.35 5322652.234 3971614.028 3539574.135 3725517.197 5951700.12 5175454.723 5887458.627 5394969.198 2357078.89 5353162.895 5924349.146 3150555.201 4442205.76 4019834.067 3822449.871 3039935.607 2617057.393 2581489.403 2172049.107 636.5185_30.2 - - - - - 636.5185 30.2 4 636.5247_245.9 5271249.636 6087015.253 3175291.687 2784493.972 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 4985139.126 3679114.323 3455138.011 4174998.226 6283175.378 5436708.173 0 0 0 0 0 0 0 0 0 0 0 0 344822.0737 0 333307.3615 332070.9498 0 0 1598657.864 0 340579.9971 326854.9983 0 0 333915.7685 330873.9099 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326805.563 0 6029367.597 6337891.757 4757924.726 6167355.369 3954393.242 4261611.37 0 0 0 0 141606.9015 0 0 0 0 0 0 135360.2131 0 329181.2747 0 0 0 0 0 0 142635.2618 247186.1579 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145102.5446 0 141869.4378 4505652.463 6436793.218 4964601.682 6808863.463 5424724.207 4116666.927 0 0 0 268088.4097 1042974.412 0 0 0 0 0 297230.2505 0 0 0 0 0 0 0 269603.1246 273031.3773 0 0 269681.6704 0 0 0 0 0 0 0 479943.3222 0 0 0 0 0 0 293728.869 293078.1578 4123355.056 5447119.236 4814891.565 3307414.209 636.5247_245.9 C18137;C18138 224455-Hexabromodiphenyl ether;BDE 153;224456-Hexabromodiphenyl ether;PBDE 154;BDE 154 M-H;M-H Multiple InChIKey=RZXIRSKYBISPGF-UHFFFAOYSA-N;InChIKey=VHNPZYZQKWIWOD-UHFFFAOYSA-N 636.5247 245.9 3;3 636.6068_23.6 4550720.394 1779201.811 2138459.46 2295760.857 10064848.46 9016008.053 10274065.3 8878011.748 8638247.43 11055004.09 9710169.099 7754810.364 4793873.327 9401205.844 7514867.429 8577413.905 6434793.872 7269311.711 8921260.861 9217274.811 8478272.139 11668480.99 5452551.378 9561491.74 8851117.117 8705038.74 7065965.002 6416948.288 10941365.35 9362082.235 9940259.341 9760568.218 8490330.655 10021258.42 12003069.45 7914692.398 8357674.24 8690517.561 8571180.424 9384689.563 12705788.54 10167197.17 10982923.09 11361813.51 9192560.523 8559337.47 2007690.621 2143862.542 0 1321719.719 1045727.197 0 5449065.747 7224967.523 10578869.09 9035330.654 9574049.207 8441407.566 9920944.868 8556059.381 8804541.379 9849641.277 11491333.32 10460965.95 10899003.16 8570998.702 9375272.339 7018483.869 8183267.023 9739464.896 9031622.459 10335252.81 5320560.361 5982764.697 9938711.947 10509958.96 8671020.089 7530927.285 9396812.721 8492435.202 10313983.96 9244203.697 8952031.288 10303846.72 9956823.432 8254232.866 8442414.52 9170807.402 8887039.842 10771138.86 9001259.576 8308275.075 7536575.401 6293901.283 0 0 1541289.891 1168538.003 1595049.86 0 6272052.129 5848513.123 10401561.47 9058995.554 8137403.059 10235959.7 9890809.52 12968973.12 12467003.97 6589427.101 7375504.806 5602932.014 11415356.42 7015348.716 8011077.94 7010661.803 9056560.217 8101613.552 9049834.608 9289144.989 7050648.716 6017849.555 8684559.155 8943351.45 5322281.098 7852595.268 8512845.624 9180710.492 10365747.17 5933949.834 11145916.95 7457922.626 7702029.706 9174739.212 12417663.3 9541084.184 9858421.38 9393210.911 10259782.25 10909195.76 8757235.232 7848776.403 2102416.578 0 2424036.175 1962715.533 2370040.133 3244050.704 6865238.302 6165639.256 10538852.67 7863830.055 7357013.735 8130790.411 9483197.131 10169804.56 11103276.38 7628114.084 6481362.878 9033304.845 13756494.44 11722883.96 10691026.18 10282305.66 8803298.489 9030144.679 7533219.507 6923099.53 7349135.626 9421807.413 5771581.033 7853486.978 4673114.234 7703504.065 9217369.777 9900544.647 9719584.217 6771510.676 12283677.92 7896064.927 9427866.798 8693719.505 10538140.5 9215601.979 11786315.45 8980611.997 8532230.906 1977863.798 2323065.784 0 6780509.154 636.6068_23.6 - - - - - 636.6068 23.6 4 636.6842_25.9 0 0 0 0 2128157.174 1357890.539 2047758.524 1942539.577 0 2765126.52 3581252.718 0 0 2536820.014 1905627.649 0 0 0 2429920.338 2296245.888 1362294.069 2806183.175 0 2947632.44 2269922.468 2100011.91 0 0 3960126.191 3040043.679 0 2350423.723 0 0 1408278.185 0 0 2181921.357 0 2533143.202 0 2859443.894 3478815.953 2821734.826 2353261.652 1359851.344 0 0 0 0 0 0 0 2001131.47 0 0 3071717.485 0 0 2656637.274 0 0 3238780.522 0 3230787.558 0 0 0 0 1936241.282 0 2300180.246 1012925.639 1251686.09 2823055.662 0 0 0 1740005.835 0 3401930.482 2113552.516 3479915.405 0 2606157.533 0 0 0 0 2412398.515 2652625.154 0 1436449.722 1906526.046 0 0 0 0 0 0 1178228.833 2091526.512 0 2650717.859 0 0 0 0 3304236.504 0 0 0 3515604.597 0 0 0 0 1815074.658 0 2526795.53 1452155.355 0 0 2541668.423 0 0 0 0 0 0 0 0 0 0 2396848.587 0 3607711.84 0 2376568.181 0 1168498.641 1520234.363 0 0 0 0 0 0 0 0 0 2567541.445 0 2194745.226 2461093.013 0 2867175.132 0 0 0 2305031.491 0 2436657.026 0 0 0 0 0 0 0 0 0 0 0 0 2565485.134 0 0 0 0 0 0 0 0 0 1528915.013 1454429.38 0 0 0 0 636.6842_25.9 - - - - - 636.6842 25.9 4 636.7168_25.1 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 2888901.748 1879101.309 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2630043.825 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2447459.557 1035396.895 0 0 0 2646974.259 2410067.779 0 0 1679503.735 0 0 876384.6455 2107571.688 1459870.018 0 882769.0461 910594.3357 1617130.421 2874694.285 2278271.069 2508134.209 0 0 0 0 0 0 0 0 0 0 2935489.541 0 0 1712246.972 1962606.844 3758502.122 1254654.288 0 0 2444760.744 0 2428170.637 1218042.191 2343059.939 1913821.184 0 1256896.238 0 0 0 1538775.711 1295093.577 0 0 2901547.577 3516998.592 0 0 0 1584994.408 1381440.982 1615572.913 0 2416210.365 0 1943257.332 0 0 1837764.082 0 0 0 0 0 0 0 0 1008094.048 0 1569948.906 0 0 0 2076307.302 3453277.562 2300740.536 0 0 0 3389056.081 0 0 0 0 1978517.396 0 0 1239237.753 0 0 1707860.041 3074738.483 2387550.858 0 0 1257781.431 0 2373315.125 1306569.43 0 1830667.091 1414667.071 0 0 1531750.838 0 0 0 0 636.7168_25.1 - - - - - 636.7168 25.1 4 636.7339_26.8 521094.1307 0 1332663.718 641846.169 1059573.338 490642.4641 563165.1679 1001209.86 845257.2525 531998.4733 1775720.091 0 0 919239.906 498940.5702 0 0 0 992518.7415 2040787.013 0 591623.0866 533934.742 1025703.692 692138.6001 1129095.913 465714.7355 1992967.067 543028.6547 537830.1392 533166.3012 523713.5556 1428147.549 788372.6276 540872.91 368669.405 0 902670.0705 740522.2382 574305.5819 576601.8924 483711.5497 0 573237.3261 1460192.148 480434.0264 1363147.916 2093756.238 917781.4949 1381767.462 3568623.441 2197154.472 614878.8333 667362.9642 782287.8408 714168.1149 747370.8489 835212.552 714928.6167 349504.2877 735311.4645 1028487.129 827587.0078 1514392.653 899021.0992 746872.192 640847.5387 707709.1073 789085.2942 744267.7615 694495.7029 789931.9094 632026.4197 723883.9124 624847.4637 490928.068 687538.539 564685.2193 505356.0723 698804.3782 631121.7281 693546.4525 833103.7744 404682.4672 481531.6913 251184.2828 689372.9553 727263.3637 833866.7794 461032.1898 577145.1313 430785.3494 532061.2478 590007.5734 2210395.413 2377910.059 1029748.791 719614.7721 1810175.32 1842642.634 892338.4837 766627.4041 534186.2295 638030.8193 493239.841 763864.2204 592347.1129 732287.8902 572290.9068 415506.3747 1159947.108 455825.6764 540009.7175 1182570.934 646341.89 645974.5478 748979.4982 615954.7973 651018.4246 603196.7336 758944.5528 806498.9485 458378.1952 535720.157 0 3008947.79 682902.4464 627171.0051 4081091.202 0 570900.8204 443632.4062 440051.1026 500060.4008 1853826.751 703864.3606 631425.4548 557084.1467 548984.496 642850.0624 641748.0357 575750.2664 2203973.739 1766811.948 658654.084 969829.3856 1930612.712 1968157.455 795052.1048 700944.6984 535771.7424 635095.8685 994614.7 721744.1393 615756.8939 639294.8128 656983.419 431288.405 445339.912 567237.139 592871.427 481320.3425 425201.1976 541138.6461 488389.7446 528026.7195 542404.2457 684526.6566 715906.4111 458618.9854 3426459.62 617583.0975 760350.0995 3553666.656 486755.5116 319321.1083 553349.8827 648213.1735 519504.9188 433568.0565 542609.8694 558546.3297 658025.1908 702736.5624 611895.5532 664012.2755 794627.6179 2096527.899 2236628.826 668177.2939 762404.682 636.7339_26.8 - - - - - 636.7339 26.8 4 636.824_28.5 15670131.29 0 4383121.008 4367755.336 25159205.68 23592306.96 26521781.73 14904972.89 22802190.85 18923656.86 15812129.09 16056977.84 11109156.81 18654476.16 18085159.76 11240029.11 9583618.843 19317723.72 15753841.37 22700702.43 16508708.29 20319028.19 21619747.95 24568615.4 21509816.84 22533903.1 24014341.14 14932876.36 17968933.72 15708577.72 19057942.85 21870789.47 16150218.08 20892467.86 19972291.85 17769164.59 17838607.6 22151435.89 23645952.39 22386978.14 22405248.63 17923176.6 16351801.94 21115935.97 24766544.24 25250497.58 5491706.513 4933470.095 0 0 4613772.72 4574688.525 26132379.96 26393136.77 25014268.46 19600410.14 20936258.44 21832612.11 21666508.27 20316303.33 25434334.54 25350212.02 25892528.26 22508337.28 20781963.73 21815588.15 19288020.35 19354799.83 18544122.97 19961566.99 18545892.14 17090175.86 25647232.62 25488973.25 17926297.52 15275604.48 16025696.98 20003830.39 19068170.19 20731942.43 17714429.98 17931987.9 17490689.49 14998810.46 18059113.45 11269912.24 17363588.72 16709132.55 19123527.5 15406227.96 17524411.54 14772570.67 19075754.3 19589071.13 4380128.373 3660391.689 0 0 6681401.355 6462262.943 28153445.58 28303981.72 18279016.45 24502289.01 16431669.66 22051601.07 20619628.06 19386421.18 19552343.92 20635767.93 12336791.38 18693481.82 18731052.68 14162970.9 19614395.72 18398957.61 20302375.93 17111985.53 17865908.67 20314724.65 30103825.92 31270520.37 20800288.59 19629274.51 8433816.753 12283803.23 21977394.98 18984004.94 12283005.15 8060464.823 15951561.29 16578134.38 15260387.02 20394067.42 15721262.14 20409463.67 17844874.13 18671234.13 18191967.97 19318425.99 23156627.76 22601979.93 7672201.349 6919589.616 0 0 5713646.333 5832642.149 27478254.36 26799877.06 16844032.24 25927123.86 23644536.98 24238152.04 19558359.12 18121614.11 20474041.85 19279152.97 16511184.89 17666770.55 17367044.82 13939643.58 15730327.94 18390495.03 18114556.15 18344997.33 17907634.3 28127000.98 28084237.12 14692668.35 10501104.56 20909364.01 24956848.47 16833026.29 14647635.1 12751337.25 15716386.4 21840699.43 12048522.36 16178577.67 20355525.31 16840504.22 19964031.27 24226731.61 18117790.21 23270900.57 24468269.62 6439887.409 6111346.456 0 15330067.38 636.824_28.5 - - - - - 636.824 28.5 4 637.1716_227.6 262440.7958 0 0 0 17006.54473 35560.00713 241963.2808 318987.5945 250589.8967 452622.9795 97688.20812 209177.741 352598.0229 400900.4041 182286.03 161139.6679 240470.9199 236544.4503 446805.7966 196489.58 168316.5421 22862.22245 217795.4206 192019.3714 21876.82431 13614.19049 265320.688 355926.4483 146336.6988 262792.4046 150474.5461 418479.1232 72715.05044 287958.38 155835.2907 0 34282.80467 0 0 0 0 0 281996.8415 430640.7303 16592.72563 53996.26662 0 0 0 364782.5176 0 0 75975.11428 86932.59289 426190.9469 333296.6193 300401.7605 533390.0278 264841.9679 90451.87219 303668.1421 226984.525 253869.446 0 152482.1856 0 149233.4017 467866.548 0 72738.25154 291582.4165 0 80783.5755 65011.67512 213782.4734 73928.94246 211239.3052 0 116257.7916 363225.6786 68846.57976 0 66181.92987 0 139103.872 0 0 120193.0322 363819.1791 0 0 0 62367.74524 147739.8581 0 0 216748.8407 167351.1697 0 0 228134.6031 219258.2366 262571.7321 94122.17618 0 0 108290.7775 0 0 204197.4657 0 65847.30187 0 11583.09398 93302.1219 414289.502 0 50252.87755 129955.767 0 171200.0677 119436.7163 462552.6845 413731.6385 320046.1023 269297.5166 322936.8967 221106.4494 251794.6116 26390.43101 0 103221.07 223168.9478 0 44576.88622 0 0 109161.3125 162193.8936 198994.86 134725.6807 134238.3872 409378.4483 0 306116.5118 211284.5982 0 0 172914.6509 133062.9083 366974.6451 294766.8159 256471.1865 261460.6379 259432.4224 153497.8202 213170.8005 212268.9789 350155.8493 117919.4286 340306.1565 0 37154.89028 303035.3778 252715.8531 338833.6325 172887.5727 88905.43862 97607.54589 0 82354.28177 381493.8547 257671.7511 100390.1246 385631.8147 184470.1228 34196.30332 236195.2118 195041.2141 207310.1375 102270.8817 0 0 0 0 59009.34705 67561.64127 0 0 207257.4528 644093.613 637.1716_227.6 C00220;C10466 Methylene blue;Methylthioninium chloride;Hellicoside 2M-H;M-H2O-H Multiple NA;NA 637.1716 227.6 4;4 637.2278_71.3 0 428810.5195 1136832.908 1247713.445 0 0 0 0 0 0 0 196276.0478 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2094514.859 1566306.256 508263.641 273932.2481 1689510.041 1833971.282 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 0 0 0 0 0 0 0 0 0 0 0 1189159.945 1636275.542 182255.7209 164243.9231 1575927.326 1668909.35 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 1101528.529 835534.9139 253767.8818 297622.118 1414732.341 1424358.746 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 158624.4548 0 0 1961041.412 1674997.163 458630.5353 0 637.2278_71.3 - - - - - 637.2278 71.3 4 637.3297_213.4 0 0 0 0 0 0 0 0 0 113418.5775 27526.40718 0 168549.1267 85510.33211 40332.68661 72339.54574 7906.676651 13468.46107 141490.7546 35054.72902 89448.54991 13509.28327 78314.0523 40774.33787 141292.108 0 129111.019 222707.6574 58835.75303 0 222158.0041 232159.123 208763.8206 290498.8761 205397.1137 0 59177.11667 306049.8864 200736.3107 280392.3266 25708.69401 0 401020.6581 0 0 941303.8331 0 0 0 0 0 0 0 0 0 0 21319.78097 0 24692.65377 0 24735.435 0 0 0 0 50684.82271 108727.2691 72222.32394 58653.25609 134682.361 36765.23391 36623.48541 0 0 0 56244.38719 173246.5097 51106.0753 139166.4051 337670.2085 41621.76005 69090.16691 45716.78015 267034.6769 0 0 220134.4613 57394.34686 676499.8949 153390.3111 35673.74193 33857.25056 0 0 0 0 0 0 0 0 0 0 0 470493.9147 322548.7156 18483.5434 115500.494 306698.1374 17402.14849 103481.9954 21152.7133 0 18476.83872 9526.438767 51042.54641 177232.6347 173182.4764 0 120739.1457 16888.8873 0 0 31395.35283 198538.8846 14794.9087 0 30738.99957 21338.68005 0 101968.1484 80297.19896 35013.05904 100435.5988 12908.24597 85221.25987 103104.063 197702.2107 0 32282.84123 253063.1374 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271747.1109 0 86474.48022 56208.05644 41396.28307 123371.8127 0 0 0 0 0 0 0 200635.0655 0 0 80600.92175 0 173403.5593 0 40107.1672 39465.84174 81058.12473 89341.30843 171385.1943 58101.77672 82899.17702 0 0 0 0 0 0 637.3297_213.4 C09929;C09979;C11560 Garcinol;Xanthochymol;1-Carbazol-9-yl-3-(35-dimethylpyrazol-1-yl)-propan-2-ol M+Cl;M+Cl;2M-H Multiple InChIKey=QDKLRKZQSOQWJQ-UHFFFAOYNA-N;InChIKey=ZLMZRAYSIVLUPA-UHFFFAOYNA-N;NA 637.3297 213.4 4;4;4 637.3505_222.2 9149487.982 4613959.472 3266129.217 707821.6236 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 630300.9145 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2421147.456 10179149.43 3042575.275 4921489.399 5196793.084 7186518.784 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 1115523.732 8336752.096 3956740.275 2494100.898 3053964.94 2790638.252 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 9598170.803 5312939.174 1688681.28 1862463.204 2374134.037 1977708.877 0 0 0 0 0 0 0 0 577363.0249 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10133847.35 8414802.981 5324542.372 4017847.16 637.3505_222.2 C07625;C09085;C09242;C16790 Chloroquine;Calebassone;C-Calebassine;Tabernamine;Coronatine 2M-H;M+Na-2H;M+Na-2H;2M-H Multiple InChIKey=WHTVZRBIWZFKQO-UHFFFAOYSA-N;NA;NA;NA 637.3505 222.2 4;4;4;4 637.538_260.2 34650696.4 18818471.4 13846174.65 13851295.23 0 0 316949.3575 0 455541.5769 0 204640.2289 861623.6081 285683.6397 0 196966.5189 168919.7074 256150.6384 289728.4859 0 266604.6781 199440.6985 0 0 944388.5639 235972.5993 0 0 509172.1917 0 374837.0777 239720.2077 294208.3942 294408.4775 261432.7628 237945.5665 0 323171.522 0 0 0 299739.1792 273622.2806 0 1063575.211 0 0 21882280.28 21617392.56 18062341.96 11216771.99 22008350.41 22129388.54 0 0 0 0 0 0 0 0 0 45428.16896 565334.8353 0 0 0 296560.9676 899147.5723 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 471978.4542 0 0 0 0 0 0 25396355.24 23951475.2 10119244.22 16964848.28 21803238.42 22851666.75 0 0 0 39258.48626 0 0 316206.4105 0 0 0 0 0 0 0 0 111417.9898 0 0 0 0 0 0 0 63153.50681 367918.6028 0 0 308897.641 594226.8787 0 0 232935.2125 0 0 154819.3205 186432.0272 0 203882.4226 0 0 0 0 21899101.79 22323999.21 16911193 9521627.732 13506496.16 14612717.29 0 0 0 0 592730.6356 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 722090.743 0 0 0 0 0 57330.27812 0 0 0 13430100.61 23282572.01 9897328.477 31413911.18 637.538_260.2 C05810 2-Octaprenylphenol M-H Unique NA 637.538 260.2 3 637.7138_25.5 1579685.98 0 0 0 622448.1347 689981.6707 523542.6377 459008.5898 1239305.142 506428.4225 636552.2208 453053.6419 1054225.157 829807.5074 373667.2223 790853.1137 1283615.172 370930.049 789566.4334 484219.2265 0 485921.979 574798.0078 467282.4911 825571.6151 851628.3563 448174.019 620589.1843 645056.0259 516651.1856 447952.6084 487911.1595 1073558.164 484081.577 955497.2374 464934.2507 724916.311 823785.6872 476198.2682 798345.9278 584434.0525 472800.1825 664653.5928 462479.9909 1743857.409 813011.1549 0 0 0 0 0 0 545782.1312 716321.2783 886114.7003 485044.1827 1414878.354 951063.8486 2607492.02 698538.6613 895745.8775 773525.817 587762.9443 706912.6474 743019.8011 596558.597 650696.6826 255007.8801 1153461.468 746159.6555 454349.9786 839964.0731 527385.755 744458.9335 662041.0755 399406.8222 587404.5277 579014.9244 606493.5303 749732.1085 692566.613 868604.6048 357121.4721 575650.1812 395621.1933 166285.3257 573207.6384 915281.5343 750657.4324 632531.4421 547764.745 453768.2348 266880.1371 423152.898 0 0 0 675849.8302 0 0 446280.0051 618467.9864 875850.4696 796286.1509 392743.6657 907987.6445 800376.5236 826927.7525 1146522.419 534135.8856 774999.1433 446106.1843 950255.1276 507072.5781 569950.1063 656141.0612 569496.1169 558477.0442 570409.9046 867965.0853 783257.1921 670959.1671 779752.6265 609403.3915 0 427880.9239 652494.4005 657277.3752 324339.6212 3492445.48 558385.8888 435241.2713 402466.4558 706783.2184 629894.1303 709915.1195 670817.5189 730970.664 843103.3582 671185.2682 578019.1418 559141.0483 0 0 0 0 465180.3318 0 724950.5833 490236.7901 451480.3781 781161.2553 570684.5023 606579.4799 605707.8279 755023.6655 586479.7942 376094.4503 2006466.739 598570.293 819493.2674 560551.1397 436334.2004 413899.7714 370766.0558 392261.3641 431207.6678 800527.491 582850.6313 436462.6086 549244.6924 600112.8232 496425.4105 624260.0865 317676.355 509515.4254 743418.506 421412.1928 734569.7692 1459496.948 594957.9973 637509.5234 794118.5092 593005.2139 666021.0318 514655.5605 987074.0776 2067243.247 0 0 1270983.975 637.7138_25.5 - - - - - 637.7138 25.5 4 637.8262_26.7 238016.9947 0 0 0 337728.8122 352990.5879 351861.6433 1599419.26 437048.4677 898720.4578 749095.8936 259126.3358 4007164.579 213432.499 962330.7699 718621.5737 571762.8497 462774.5856 1919618.731 376158.3564 1282989.911 278725.5576 444886.2125 372026.2882 309765.9344 288176.7444 313682.4826 1081140.831 259523.78 269496.8634 244439.4914 967998.5239 1205071.182 273420.3843 1155266.618 252419.0146 306724.144 303093.0542 347830.3624 313671.4953 288813.7963 360430.2545 250774.7236 284572.489 444057.0943 365446.5887 0 360480.5425 0 0 1938108.195 0 814177.1379 912195.7683 558149.0754 569371.9684 2457553.94 326818.67 261840.0556 291956.7884 604128.2346 578061.978 556019.1649 483583.3492 409876.3768 503512.5971 435121.5995 382584.2272 234196.4833 416520.0881 264825.5765 201824.7361 523091.6795 694026.4242 217650.7001 204367.6782 231609.5348 407455.3954 201478.9714 269881.9136 307285.4799 226980.6887 149488.536 105364.5614 955376.1196 866267.5308 1504515.193 233640.7452 269544.9502 1585653.591 725368.4213 635526.1827 251321.8939 236783.4318 0 0 0 2042022.411 0 0 488921.524 432290.7815 110825.2844 281083.2695 106269.2592 248955.4012 1101056.787 773609.5136 590494.4992 223089.3232 2297910.389 153748.186 167769.1785 753648.5811 188044.9195 1073450.978 1209003.393 134366.3356 135265.611 163994.3755 510874.0347 506669.2696 763567.5354 170848.503 1820294.886 95882.64852 209803.5744 92982.26774 1329174.925 0 580447.1361 747188.3785 1089822.057 816969.8334 894390.7803 188887.8608 68808.69993 110253.2441 1060364.47 1144659.427 263409.6696 252564.1012 0 0 0 0 0 0 583861.1296 645818.0152 459789.1584 674474.2733 430389.8396 416066.9839 275127.0541 168597.549 233195.8957 153736.8132 184139.5037 1686902.709 458473.7012 187901.7881 207445.7243 1553191.082 154232.5066 1258860.88 305242.5876 693466.4269 821700.4971 881591.1944 1791703.519 406418.6995 520013.9934 263952.3791 531417.0997 2133963.297 608036.0122 386145.1256 0 599895.9014 269901.1797 471755.3131 457510.5986 449669.6297 474548.7421 462044.7074 428757.9823 0 0 0 143868.9663 637.8262_26.7 - - - - - 637.8262 26.7 4 638.1224_19.7 0 0 0 0 714330.2775 673684.6757 0 0 97628.05508 0 0 0 0 0 0 20703.24077 0 0 0 0 0 63418.99504 0 0 608779.7831 448581.2148 0 0 0 59807.39963 0 0 0 0 0 0 0 154810.543 0 0 0 27841.92654 26945.5536 0 553122.073 597075.0225 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100076.2524 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21590.21344 0 21308.73071 0 0 0 0 0 0 148501.9775 160661.3185 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130656.2728 55437.1172 0 171954.1329 0 0 0 0 0 0 0 0 0 0 0 110607.893 0 0 0 0 167750.6921 107785.6493 0 0 0 931782.3318 0 0 0 0 0 168433.5527 153430.0687 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210297.4139 270913.9557 173725.258 359049.2285 0 0 0 0 0 0 11299.37913 0 0 0 91782.46648 0 165991.6052 95210.80658 0 0 0 0 12157.18299 0 0 124148.0289 358101.3313 385948.8073 0 0 0 0 638.1224_19.7 - - - - - 638.1224 19.7 4 638.1745_227.7 0 0 0 0 0 0 0 137853.6145 0 0 0 104895.1708 221297.4442 110830.0599 0 11652.65369 177000.3219 195887.5898 126741.9859 240857.3065 0 0 0 180117.1587 0 0 75872.26017 138771.0281 35759.43867 79345.79583 0 166925.8839 0 107838.9232 10945.83722 0 0 0 0 0 0 0 123384.2786 143954.3488 0 0 0 0 0 1402311.442 0 0 0 0 105774.1896 100421.8808 80657.927 93251.5656 83737.76942 77068.95321 85716.22223 82645.50552 84887.44231 0 90894.479 0 105213.7054 128270.0476 0 0 76645.27162 0 0 0 62849.69474 0 79454.16357 0 0 103963.9816 0 0 0 0 0 0 0 82250.94322 114905.3699 0 0 0 0 0 0 0 0 0 0 0 0 64466.76924 34127.05989 0 0 0 567235.3955 0 0 0 0 0 0 0 95227.37779 86132.93325 0 0 0 0 0 0 80029.67902 60323.82605 35651.79422 25987.08522 0 0 35617.2589 0 0 0 63170.39971 578726.5911 0 0 0 0 89055.05292 99280.52916 245198.2952 0 0 0 0 0 0 0 94382.81648 0 191645.6134 44466.39401 0 56155.47934 36879.17344 1344.807902 0 0 207234.2124 718649.1886 244237.9873 0 0 98878.03664 64007.45835 148886.179 165943.2418 0 0 0 0 316085.8646 51881.52159 0 80828.12968 0 0 40241.60568 38769.35962 178994.8876 0 0 0 0 0 0 496610.4645 0 0 0 0 638.1745_227.7 C20083;C20419 CMP-pseudaminic acid;CMP-NN-diacetyllegionaminate M-H;M-H Multiple NA;NA 638.1745 227.7 3;3 638.5162_30.8 2017073.287 3375721.495 3478808.87 2857086.878 0 954735.6541 2173315.098 2492416.239 1430151.689 1874560.526 2022283.675 1718967.62 1863676.04 1886684.161 2426339.946 2454258.605 2439979.065 2325930.363 2683599.036 1809386.203 2086967.622 1910129.571 2011613.228 1832757.439 999032.6734 1343169.126 1968181.455 1982062.49 2050017.867 1446878.742 2305548.404 2162127.37 1543503.249 1703226.893 2162312.563 1212917.804 0 1469226.08 2163796.778 2038326.432 2370950.34 1700616.488 1686422.03 2239353.092 819563.3701 924879.3708 3008295.011 3173231.224 3350120.422 2593883.895 291563.9783 0 1724917.431 1660807.585 1719846.42 2709533.776 2685567.809 2972247.358 2408748.306 1637816.476 2834671.268 2426529.078 932344.4893 1731373.79 2270007.293 1931614.905 2378691.136 1660036.099 2085756.937 2471683.664 2636609.029 3061309.675 1569666.623 1229146.099 2201390.39 1921451.256 3101782.943 1919324.367 1493310.323 2102196.447 2315063.312 2482509.003 956511.334 2154218.712 2541033.791 1873278.518 2715258.575 2018460.917 2437724.148 2080849.372 2255614.82 1771231.533 1166528.485 1226332.567 0 0 3264349.766 0 0 0 1908669.114 1670978.02 1630932.275 2105654.601 1659454.159 2296447.937 1730184.352 2922459.007 2076677.936 457606.9871 2806739.008 2440691.456 1246446.832 1972443.32 2149508.066 2918287.379 2307907.121 3167594.028 2550960.217 1966516.014 1883724.081 1909567.625 1810213.211 2018773.318 2419899.631 2159472.325 2970344.514 2541099.931 992337.5514 2126951.557 1922003.914 2750176.63 1856938.636 2075990.647 1883938.168 2200859.9 3314539.22 2684783.877 1777963.429 2270175.4 1237944.955 1547460.421 1747907.733 1488654.836 1143005.32 0 2411036.304 3386342.013 2458552.311 2228355.093 2069391.657 2361782.85 2586611.366 2650493.071 2203520.009 2401410.896 2119895.252 1216820.515 2630128.742 2614251.109 1633601.936 1995522.482 963313.887 1153502.02 911656.169 2223729.493 2990708.821 2341423.076 2205750.074 2319574.441 2602422.204 1453074.506 2284335.553 1882238.173 1452223.62 1468366.918 2457436.899 1697529.941 2324010.85 2178529.322 1069529.621 2444405.672 2628897.197 2066559.672 1900390.274 1710812.791 1714621.282 0 594436.5337 1096506.721 2244164.602 638.5162_30.8 - - - - - 638.5162 30.8 4 638.5416_259.3 8595874.695 5806923.01 3300402.485 4044132.698 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 5731432.514 2432330.222 1482549.735 0 5350672.703 6581335.136 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 4147473.276 5276087.668 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 0 0 0 0 7033178.935 5184133.809 4163030.517 0 3706665.456 4188578.709 0 0 0 0 361405.4523 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3306997.169 4671510.01 3100138.856 8902536.322 638.5416_259.3 - - - - - 638.5416 259.3 4 638.604_23.8 5620657.318 0 2403846.276 2332102.167 12568394.07 12298310.62 11379052.89 11556511.9 10609029.94 14212132.99 12259315.23 8957159.052 7035289.463 13121357.85 9471834.849 10544142.13 7446250.551 8261563.805 11441943.33 10436608.3 10067943.74 16198333.09 6578221.66 13080408.99 11436380.58 11289325.98 9206073.691 8487144.78 13769438.46 13095572.14 12965374.26 12246667.96 9947536.959 13073591.5 14115328.95 8504076.819 11387341.62 12655072.33 10836805.12 11758439.84 16511455.97 12743129.66 13885491.29 12653609.27 11706245 11560266.95 2566945.536 2298296.805 0 0 0 0 6665687.404 6797430.568 13771624.95 9819021.842 11399915.28 11309858.18 13533181.61 10920971.75 10085979.45 11484495.22 16427736.42 14465950.55 12185716.63 10399684.01 11065616.85 8604625.517 9352255.017 12814892.43 10366720.62 16256948.99 6472399.112 6067485.215 13207641.5 13770220.11 11424855.54 8858013.08 10697169.82 10265940.33 13528406.3 13274203.05 10251578.74 12481258.28 11726003.91 8825767.252 10398879.43 12992728.99 11399868.52 13422797.04 9456181.536 9960020.1 8689709.133 8549000.66 0 0 0 0 0 0 6733303.729 6620820.884 12237506.07 9362929.088 9844659.025 14304656.21 14410289.43 17010894.25 17271171.29 7763085.153 9660708.243 6805852.209 15598065.52 9161286.57 7953130.991 9361607.462 11935066.81 10392480.56 12320493.62 13898216.5 7774622.901 7492685.947 11605974.56 10028928.78 6049504.744 9127003.423 10634215.28 11607304.43 12254614.68 5359984.483 13659703.22 8818549.883 9003380.101 10034740.72 14097023.73 12530395.99 10805541.58 11327381.44 12017160.51 13939138.27 9657047.088 9002816.751 1420710.14 0 0 0 2652049.282 2550168.065 9010897.191 8123736.501 12511053.61 10977131.15 8816765.354 10792787.43 11690264.13 11593993.34 13706821.6 9739934.631 7661812.636 12184383.4 16660902.48 15387700.67 13679560.74 12065517.76 11196983.04 10145766.66 9812546.369 8248417.711 8106031.87 11667992.76 7674951.627 11399121.51 6849618.855 9423612.3 12560652.15 11630251.77 11401730.18 9194173.407 17205119.42 9479305.196 13995640.93 10929159.87 12407972.64 12288696.35 16320644.15 10797742.85 10639659.53 2452268 2465537.956 0 8778415.149 638.604_23.8 - - - - - 638.604 23.8 4 638.6815_31.8 0 0 492395.2523 565919.7328 660075.9452 1025959.323 0 0 0 0 199904.8568 510529.6107 312397.9613 1294321.773 1891084.494 0 0 0 0 1107946.025 0 0 0 0 1247318.498 728333.8715 0 0 1586996.4 0 0 0 0 0 0 0 0 0 0 948048.9171 0 1589236.879 0 1815612.626 0 0 899717.515 660477.2168 0 972699.7758 660782.5546 715074.6573 297994.807 1015268.408 0 0 1015410.372 0 0 1215120.65 0 0 0 0 2207462.885 0 0 0 0 0 0 0 0 268828.5513 0 0 0 581068.2524 1521665.52 0 0 1253982.316 0 0 0 0 0 0 0 0 0 0 445852.5021 1677830.408 689978.9572 700194.5373 1288859.846 1021695.961 813874.6504 778015.804 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 527457.8019 0 0 0 0 1472582.762 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 279525.6083 0 705948.9401 453590.7436 1218966.103 709704.153 383902.883 987056.426 0 0 971296.8537 0 0 0 0 0 1279229.902 0 0 0 799196.3538 0 1393527.488 0 0 0 0 335174.6315 0 0 0 0 0 0 0 440298.4284 0 0 0 0 0 0 0 0 0 0 354989.8674 1213169.006 936409.2705 1029189.092 0 638.6815_31.8 - - - - - 638.6815 31.8 4 638.6894_27.5 0 934610.5652 2370465.206 1904262.777 0 0 0 0 0 0 0 0 610384.5517 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 0 0 0 0 0 0 0 0 945884.4444 2142708.755 1813636.732 1089643.567 1886872.156 2093361.454 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 0 0 0 0 0 0 0 0 0 0 0 1694481.961 1114946.92 1860674.516 1357562.566 2047789.749 2033691.805 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 0 0 0 2077362.86 2016680.701 795675.9886 996200.205 1944166.043 1772308.653 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1078754.878 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2199634.822 2292769.045 1205236.148 0 638.6894_27.5 - - - - - 638.6894 27.5 4 638.7134_25.4 1874602.297 0 0 0 699540.8834 598364.486 528770.337 844383.7669 492589.092 481221.2559 733334.0592 1472240.921 0 470958.5013 932407.9167 1648155.839 0 1052027.309 898808.5075 823277.7221 1584081.938 725179.8071 671005.7784 473586.9635 717697.2413 877656.7919 518271.5846 620579.6252 969962.7267 502804.6469 451454.949 534591.5542 777790.3261 608388.1852 804962.9494 495933.9558 601319.5233 506516.2151 556123.7328 534788.1872 605132.9432 589150.8232 637077.692 576489.4894 745072.0393 468126.909 0 0 0 0 0 0 329580.558 539269.8142 846520.105 312976.434 561504.333 705107.2865 848046.8783 421215.9573 504406.1364 820729.3126 544198.9195 1248358.201 805257.0682 824777.1582 723180.1769 783702.2722 566659.5167 822924.6534 1069174.663 838805.9214 807768.4727 498322.0974 1087024.45 1132972.665 487265.8197 643814.7396 510345.1579 777581.0492 954808.7112 963438.3639 608740.6006 641727.976 666739.3926 2145355.714 728360.6457 1294372.604 926159.9599 761660.3663 743707.2083 294111.5254 475660.7068 421449.4726 0 0 0 0 0 0 597621.9553 566727.2257 771230.6812 1051096.007 260208.7329 991593.278 850325.3627 1152517.403 1133361.102 460123.4011 1317956.036 391220.2605 771071.5121 342167.8694 502490.6884 686586.8919 724077.119 739008.3631 707436.2804 678427.9998 620824.0994 742513.6212 960575.9292 777589.783 0 198572.5476 912055.8704 711251.6236 309617.1912 0 578794.0149 653233.8834 317555.6046 674638.0058 759850.0879 1030944.605 785164.4654 737239.2276 863140.8364 744662.4046 635781.2822 530202.6248 0 0 0 0 0 0 698950.7884 676794.0045 676802.2804 707872.2612 704267.5683 778843.6947 655476.7121 733095.8015 609547.2652 578765.3909 725923.1401 722457.0693 731326.3002 696795.421 465968.3466 439347.2055 480534.0165 814904.0727 1219011.411 610607.6211 504222.8855 534636.4801 1990327.771 828642.1477 530307.1244 845617.6704 853847.5843 681234.5683 819597.5701 572394.9793 571027.3787 516341.4607 518976.8332 588131.6959 621028.0752 1445598.614 844960.2497 1014548.924 550238.1953 0 0 0 1163737.384 638.7134_25.4 - - - - - 638.7134 25.4 4 638.8207_26.7 9353647.728 0 2302758.311 2367281.844 15286769.69 14659806.12 15871371.92 8493708.804 14439386.45 11253665.99 8622882.668 8847965.205 5425043.78 10101621.09 10608128.32 5137200.499 5521002.961 11329297.46 9753249.6 14172385.48 9961406.038 12529753.2 13203935.22 15040032.14 14218078.84 13107610.13 14906565.92 9233940.16 10898479.98 10694341.83 11345297.84 12874819.85 9369390.628 12122850.81 11973108.01 12431263.74 10770799.42 12597884.25 14980211.74 13328777.87 14556234.56 11597468.21 9357313.524 12298526.15 15644158.21 15370612.91 3525270.285 2785616.401 0 1874900.846 4446068.325 3336381.597 16335627.68 17846389.97 15272546.27 11581402.04 12433708.11 14488695.75 13365020.32 12427210.19 15696195.81 15257173.9 14806321.37 14357565.41 12932254.87 13533165.35 11744507.49 11345919.65 11488169.69 11564108.78 11640115.3 10480717.07 15154048.27 15835837.07 11186371.08 9959387.438 9489851.728 12162614.11 11150588.73 12540984.1 10840427.23 10438429.56 10827992.61 9313550.735 10355127.34 6483938.039 10266654.61 10290712.27 12573975.42 9366731.946 10976412.59 8528331.669 12822403.66 11708813.31 3286848.725 2831811.957 451802.6682 3097162.487 4349345.407 4705769.745 17406397.93 17966987.77 11421063.17 14913261.97 9582772.174 13340962.08 11979563.9 11764286.95 11222073.75 12798310.88 6979432.011 12018704.92 11128791.09 8913204.276 12016091.3 11170734.17 10984118.04 10360061.79 9928576.956 12422407 19207332.89 19191913.47 13319447.33 11666810.98 3422386.535 7965241.083 14034447.58 12506009.96 7658494.246 5077984.567 9653617.046 9705550.478 9216503.713 12454729.07 9215355.152 12271847.66 11116969.42 11261342.12 11374430.77 11607814.2 14634020.53 14430101.5 4875323.253 4364538.956 1347400.976 1865116.71 4272757.681 4277560.748 17292804.19 16680902.89 10034256.12 15391364.7 14739081.55 15607182.79 11587376.37 11201177.17 11982596.69 10772431.86 10235444.39 10504855.79 10439686.57 8599897.793 9736979.463 11316914.11 11108961.41 11067421.66 10437913.47 17364783.9 18145676.9 9082995.705 6965001.878 13035550.17 15320981.04 10146391.46 8346813.388 7489678.131 10542064.23 13896034.04 7920476.299 9862069.855 12316601.95 11243998.37 12372470.93 14930168.59 11436993.88 14814792 14892657.37 4291512.512 4600322.755 2373500.813 9056145.833 638.8207_26.7 - - - - - 638.8207 26.7 4 639.1507_206.1 1754056.754 411741.5412 309549.2363 426812.7223 274686.6947 415621.5389 1466148.843 1109988.838 1257870.544 1733749.129 848595.4118 1652949.74 2838910.299 2655303.496 1138267.505 1465209.816 1505231.328 1194390.056 2554651.635 1429811.641 1246206.508 1167965.065 1253406.493 1092792.49 452690.059 387908.2243 1612466.394 2135273.282 1221601.799 1383740.886 1585947.567 2236617.391 1366737.553 1553212.196 1385564.174 1042927.559 1200544.823 102496.8151 1629178.201 1422601.972 226016.9183 636971.0784 1550646.235 2374362.148 304287.4132 322355.3323 654281.2976 1226899.354 886261.3427 1396517.352 443397.2831 337682.2297 501324.0892 497746.1426 2584114.458 1877294.846 1684893.862 1556871.693 1233075.008 1506502.261 1905662.287 1206076.958 1477256.732 1581902.349 2224177.111 1022707.262 1690610.683 3487783.467 628621.9591 1331155.657 2303757.231 368266.12 630927.6864 553193.2916 1756858.631 1414419.606 1260276.385 527779.119 1299521.383 2541506.817 1601154.668 350768.0693 1383473.43 782445.0839 1410534.084 419637.7577 1011702.864 1831691.473 2053345.334 802310.3771 1171756.162 1463708.985 495064.7921 453005.8867 427848.9343 454234.5554 707147.6123 1417965.756 1546195.578 1456723.622 740992.7391 775560.037 2130213.699 1323974.627 1283204.28 136026.9939 2304619.315 0 0 2090949.452 0 1409425.968 0 1188996.69 1267043.578 2685985.798 164899.3612 1084447.642 1619578.118 846718.8497 632802.5345 644466.6666 2846523.115 1999667.132 1894790.349 1255527.665 1645094.466 1496726.357 1658620.252 877732.358 1142069.367 1269894.955 1819780.439 1062802.82 1245607.394 0 872900.6645 1195819.566 2071375.791 1346656.116 535092.8796 521356.7177 1313502.336 1294472.001 1217307.04 542787.3359 572418.8933 239691.0615 445406.4181 409269.7467 1378443.513 1283018.066 1239474.648 1366585.898 1012172.127 1520741.565 999421.6672 987155.5937 2174579.698 1686579.089 1675426.962 1337686.896 1000802.413 2459074.214 1343976.883 1859622.997 1162931.818 378778.7381 336777.4108 1198177.754 982526.5087 2660290.195 1726227.383 1179438.203 2542847.331 1397808.407 1087264.962 1244839.1 2423769.4 3050413.197 1832517.769 1352063.809 292708.4793 1262934.678 1202985.056 311714.478 340303.094 553506.7488 522138.0103 703091.33 2128024.158 639.1507_206.1 C20573 Aldotetraouronic acid M+Cl Unique NA 639.1507 206.1 4 639.2732_178 88985.08687 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2500487.992 0 0 0 0 0 2223986.366 0 0 0 0 0 0 0 0 0 0 0 0 0 188436.0284 187908.9568 215847.5681 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 157227.2819 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 153637.8483 165253.2829 146533.0766 201694.1568 146763.2014 137833.2362 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371105.5469 306188.2618 230010.4583 0 0 0 0 0 0 0 0 0 0 0 1307115.156 1987140.65 0 0 0 0 0 0 0 0 0 0 0 0 1705456.518 0 0 0 0 0 0 0 1271908.462 0 0 0 0 0 0 0 0 0 0 189779.9171 0 639.2732_178 - - - - - 639.2732 178 4 639.4589_183.7 0 912353.3209 496136.0058 480868.487 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 0 0 0 0 0 0 0 0 0 390488.6676 381001.8694 1217752.268 549352.3271 747638.2693 740496.6283 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 514154.5226 600210.3546 594704.079 556397.8122 0 538075.7108 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 0 0 0 0 417986.9716 418724.1195 471549.7351 892783.5351 560074.4043 560843.3094 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 701860.1105 1224147.223 0 639.4589_183.7 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 2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;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=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 639.4589 183.7 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 639.5523_274.6 59171263.34 36578772.11 32581403.67 35004160.95 0 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332616.3296 252878.5091 281836.7763 368779.8794 370401.5082 248754.2679 487602.7428 391431.9901 400947.787 443491.1308 383066.648 430129.1015 324341.1668 288513.2553 232324.0037 411692.4786 1017645.38 858935.4634 607356.7488 359820.9335 512951.0753 244351.1494 422498.1043 675745.6285 469755.7686 524238.2018 575427.9928 384469.0684 558514.9412 284816.6451 375365.6315 353347.8441 289806.7989 0 255686.5489 190341.3671 284473.4294 310153.5983 233994.2062 270378.2473 0 260178.8544 114101.6085 299468.8232 299835.9101 222780.0197 198703.4688 305568.7254 413745.3097 258595.9248 393256.3437 340152.8736 327088.6645 287628.1488 291000.8923 346425.1792 360216.4007 372618.315 288163.9259 296969.7678 258519.5367 382345.0569 63194.29405 520280.3472 380397.1622 405228.0448 1172476.802 481641.773 826666.2006 705603.0527 440509.9981 742380.7193 944973.9847 545304.7238 455666.2202 241839.7343 473121.9074 437188.893 391834.8899 265398.0597 118584.3816 292707.2195 125248.4571 201630.0869 143786.0429 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10406167.27 23723596.66 8455637.567 19402693.01 14522216.65 17061756.69 17474357.4 16197523.01 19244377.59 12686040.25 17541355.16 16955346.9 9109042.406 11276192.44 18426783.47 16355452.2 15534939.37 16594760.05 15457801.15 8865839.874 17366385.32 23547779.82 16667184.16 18736515.86 10526306.62 14116799.58 17516220.92 12608149.97 18281567.39 14776175.92 20739141.77 23718963.2 6653003.441 8946436.188 48847942.72 46145471.82 60859025.58 34180332.43 34105572.86 33469557.33 4035652.646 4403463.653 7000233.034 12654704.96 17299897.68 14426759.54 10271568.91 14127294.1 12053873.85 25271490.1 19128894.99 13991986.24 10112193.31 2635450.783 16745584.63 29637348.9 11882619.98 15285860.9 16174403.37 9227029.719 10801301.37 15629791.56 18141339.3 12794219.49 15654142.1 14883664.83 11937306.39 12614946.16 10597406.31 18696584.88 16317983.55 16672435.02 15969029.27 24416059.77 19410087.62 23601479 20712509.54 7891174.722 8356713.681 53460560.1 52035596.99 54813356.26 60582471.49 642.5731_286.8 - - 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2929352.384 2564274.935 1602762.32 0 0 0 0 0 0 0 1585400.518 596542.7539 2827154.62 3726157.754 2241186.609 3031012.079 3955430.189 5538337.912 5087334.562 2711268.968 3079434.391 1990850.709 4371263.998 2119810.145 2529044.538 2932673.476 0 3209715.064 2623174.021 3576172.662 0 0 2591902.108 3570020.884 0 2781251.293 3172691.317 4397046.311 4516920.472 0 4293577.122 3028319.831 2100384.264 3464180.997 4610141.323 0 3632044.921 3150942.78 4103411.054 0 2747624.812 2426555.783 0 0 0 0 0 0 2138504.938 1431193.096 3243818.037 2840102.778 2160824.531 3433841.477 4250746.72 3798838.888 3201860.728 2956134.218 0 3166707.584 4767945.507 4849768.319 3792091.303 4146564.162 3822006.081 2980837.824 1152234.413 0 0 3296306.469 0 0 0 2894284.038 3906865.214 4666690.127 4018471.392 0 0 0 2571160.708 2566324.057 3106731.286 3031648.211 4195171.227 0 2675678.181 0 0 0 2586017.075 642.5984_23.8 - - - - - 642.5984 23.8 4 642.6802_27.4 0 826917.2602 2406730.858 1557593.415 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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5663870.37 6344301.737 4734945.829 0 3765772.524 5637318.175 5927224.998 5989034.427 4477167.752 4546812.587 3858897.149 4853045.833 9040722.087 0 0 0 0 0 0 0 4446368.097 3681446.767 6290414.815 8840648.028 6790458.781 6790655.804 3718682.172 5735735.675 6677572.212 4973800.364 7383869.004 8054411.838 8817788.123 5889244.385 5103060.23 5051576.077 5083701.359 5775535.037 5321754.803 4799829.371 5080222.562 3655909.94 4685479.145 9486718.311 6197161.079 4487054.28 5665694.527 5085662.686 4859091.229 5362275.097 4445044.535 4740532.824 6449717.221 3024669.687 6069100.692 5619177.734 5011044.664 6749784.161 6939235.846 7965331.592 3423819.195 4357522.231 0 0 0 0 0 0 4592575.63 4380364.662 6240053.017 6008154.843 5857465.929 4732084.315 5363310.847 5274703.67 3415764.331 4111266.942 7562559.033 7909005.506 3693453.524 5459512.434 4081770.362 4851467.556 6324137.461 6167859.721 5644116.401 5009914.146 4771480.925 4557473.324 3710657.667 6478687.741 12941517.95 11080802.46 5914855.08 6610539.288 8969399.835 10518423.15 4291716.812 5035307.614 4917581.371 4597027.041 4509637.765 5463255.791 5799200.014 3680297.786 6115554.419 4313470.612 4677033.293 0 0 0 0 0 0 0 4437247.363 4683713.74 7975585.614 3851405.716 4955042.34 5859226.404 4377975.229 5140868.647 3786170.007 6494134.102 8709217.575 5475087.594 6804370.542 8935100.304 6735964.511 6474997.083 5542809.328 4740296.231 6533997.727 3378747.741 4015578.814 5167025.688 10737012.04 4975803.374 4621503.428 6012790.776 5650321.898 4809392.789 8657471.39 5084219.596 5438316.253 5281679.925 5016505.402 4784051.198 6414191.102 4908522.317 5791167.603 0 4341058.8 0 0 1158424.499 3511737.318 642.7308_25.2 - - - - - 642.7308 25.2 4 642.7704_26.8 5749192.156 6111864.037 7266871.829 7112083.371 7290607.942 0 6307674.271 5158062.15 5479588.352 3660277.302 7460389.84 5512587.215 3993837.607 5904126.853 5537964.39 6955034.597 0 6350756.947 5126193.845 5282268.139 6388041.929 5796836.943 5408490.623 5536144.917 5810098.653 0 4214649.582 7149471.119 6082844.459 4578190.386 5534586.545 4403952.732 5428823.632 7021116.077 4248635.954 6771941.267 4925523.705 7031545.013 6500540.856 5406797.713 5524783.244 8790963.133 8100682.323 6084724.821 5142926.46 7507412.449 7611415.714 6734868.464 5186665.88 5546878.614 8163910.965 9152459.234 7043146.242 7267332.753 7831627.43 4882623.799 7171625.156 6815058.723 6143975.161 5597356.824 7511297.276 8615673.563 7858563.108 6454125.479 5195145.986 5991375.229 5757139.418 7180659.131 5732267.322 5061169.476 6078678.122 5710296.779 7043946.916 7055217.86 4481191.813 4055726.695 4966510.93 5044817.542 5311029.155 6100812.927 5587488.053 5939157.992 4809156.15 3692470.582 4775716.28 3997457.778 5039435.009 4419342.675 5586834.182 4056879.896 3480471.148 4724823.053 6200831.39 5021014.335 8498064.461 8630858.21 5532643.826 5098630.272 8664655.775 9230430.926 7039094.987 6766027.041 4927850.985 4763030.488 4951320.944 5582176.888 6148575.361 6482823.904 5990037.725 5339167.395 8640727.898 4720338.946 4392223.992 6251049.989 5992812.537 6420444.706 5656579.148 4894422.762 5833885.59 5943061.286 7656537.803 7751683.786 7127162.824 6175113.001 0 0 6162546.925 4293545.141 0 0 7110109.041 5729869.144 4991567.773 5499485.293 4536345.442 5789285.079 4937343.352 4837396.228 4676424.161 4744354.578 6194210.487 4393331.648 9255261.345 9495165.573 5027297.466 5477976.537 8936117.223 8777239.968 7579837.329 6886961.497 5056480.614 5920779.828 8188669.271 6977177.997 5852941.842 4966540.087 5498635.183 4511217.531 4315574.339 6238886.848 0 0 4013228.722 5036975.169 4344492.691 4603189.222 4502864.73 7514942.326 7489171.177 0 2736943.083 6265753.06 7213101.556 5879667.124 0 3048037.614 4936420.515 6352429.371 0 4063771.996 6087593.715 5010517.03 5624592.469 6413271.243 6140991.291 5486471.003 6964057.477 9339047.116 9319344.81 5110018.753 5742283.059 642.7704_26.8 - - - - - 642.7704 26.8 4 642.9899_19.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25732.63112 0 0 1361747.795 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16029.04711 196818.7131 0 0 0 0 0 0 433329.0692 0 0 0 0 0 0 32550.24932 32337.38147 0 35432.89328 33254.65933 55639.48914 40609.33377 37056.58744 93209.5609 58151.77114 664017.4046 42100.61248 37159.10909 44643.39015 49800.16895 231980.1376 54420.4646 80497.17727 223909.6172 60147.63292 37632.59459 84296.79814 108778.8076 139458.0602 37368.76686 281646.9615 43052.79986 301210.9412 43000.6362 42735.00281 39959.99655 44916.44684 43839.06668 0 81260.47202 59386.84604 43394.07056 96345.49955 66324.21123 47635.97906 36979.3451 47021.65167 0 0 0 0 0 0 0 0 493740.2977 0 47031.76499 25302.74261 197035.6534 33983.61832 0 0 0 0 0 0 0 75157.22211 0 0 385710.6553 0 0 0 1697635.374 31784.75323 0 0 285269.2247 0 620525.0797 0 0 0 0 309841.107 0 0 0 844216.573 0 12823.16791 0 0 0 0 0 0 0 0 257836.0096 0 0 15327.35478 86373.52962 0 0 450577.8118 203820.5155 0 0 282036.5724 29985.88663 0 0 0 0 0 15458.91563 0 0 0 52093.63694 0 0 0 0 0 0 0 0 0 0 384472.7234 125321.8056 0 0 0 0 0 0 0 28595.10052 642.9899_19.8 - - - - - 642.9899 19.8 4 643.1007_30.9 0 2745588.959 2272172.835 2154658.891 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 4406152.988 5083875.945 4269403.131 1134180.39 2358345.305 2364280.537 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 425829.6912 637919.5116 1008084.634 560256.6192 2484709.634 2436045.641 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 0 0 0 0 0 0 0 0 0 1072208.786 1051440.379 1338991.165 1554039.025 1457593.991 3392532.824 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1545768.93 1781852.021 1235026.23 0 643.1007_30.9 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 643.1007 30.9 4 643.1095_35.7 0 6202455.914 9566230.427 9827568.689 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 5862620.986 8914964.162 13000650.38 11608928.2 10953869.56 11333151.69 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 4964665.874 7482280.618 8737331.087 9003659.436 11396447.93 11341744.18 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 2422696.97 0 0 0 0 0 0 0 5462994.722 8174543.161 7095547.87 9749057.252 11045186.56 11640002.16 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 3262927.214 7178191.315 7158015.41 0 643.1095_35.7 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 643.1095 35.7 4 643.2862_167.6 251617.3299 241237.2258 295136.9991 411225.7515 0 0 0 0 0 0 0 0 0 0 72523.11555 0 0 0 0 0 0 0 0 0 0 0 0 45482.77305 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311214.928 299959.4256 260990.2204 194824.8595 319010.5128 320367.1732 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299000.6554 294687.7826 185652.3868 159923.749 314734.5268 304868.2628 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272836.727 283130.0914 165402.9769 180769.4866 274835.3967 287966.4855 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292646.7356 294380.5985 193199.3783 310778.4583 643.2862_167.6 - - - - - 643.2862 167.6 4 643.4246_198.4 0 0 0 0 0 0 69085.84112 131171.9792 117756.5674 102881.5942 134754.6154 117515.0351 183126.0882 123067.4767 119864.2312 121767.9095 119122.8222 106177.3057 174595.962 119436.9263 107351.0631 117184.119 0 176820.4691 0 0 121238.3316 209866.9676 48971.97 44216.13674 162306.9538 111269.0986 0 110011.2812 144070.4222 27856.10395 133687.3339 85453.15911 77212.19923 127306.6213 100952.6979 108089.9503 95791.69559 82505.73614 0 0 0 0 0 0 0 0 0 0 179641.6176 94231.25018 0 112592.1261 150249.963 101227.1689 135436.9645 115692.5062 140517.0551 51078.89007 65895.0987 157568.5036 121080.7729 80293.66449 143986.6045 98573.32319 222905.0496 138200.277 0 0 106949.9351 152557.7526 152219.722 84436.38608 115910.7976 90554.32394 106838.5423 108098.8542 146913.6355 116732.9216 122531.1268 101994.3991 101094.91 112379.934 104190.4749 80426.88645 90596.05612 116318.489 0 0 0 0 0 0 0 0 0 0 126606.3098 171936.6307 102205.8908 61168.22456 168781.1881 238634.7006 244925.5412 136082.0334 93125.7328 38589.34941 131081.5573 113724.2741 151280.7746 104444.2975 96081.3568 148402.5099 124511.6596 118511.151 120215.09 610287.5833 106568.0748 109041.6913 117158.7737 61373.68067 91616.75788 115479.7337 140601.1283 94630.323 89694.36516 92339.92581 176947.129 199532.2681 95511.65456 90446.03387 96124.57775 108756.3704 131135.1137 147512.4089 0 0 0 0 0 0 0 0 0 0 183402.9756 48566.77355 0 63697.57197 141835.0078 0 0 0 196636.4179 43563.21603 114462.1214 78736.06316 0 85373.96441 294518.7491 164191.6919 217378.3577 0 0 144231.8345 58426.57638 272856.2659 90241.59006 176065.1832 160188.3401 189806.9475 134236.7321 418345.7336 206888.2103 179527.3365 144428.4616 230675.6564 94603.42268 90818.82635 0 0 0 0 0 0 0 643.4246_198.4 - - - - - 643.4246 198.4 4 643.5774_286.6 9935683.192 7751945.58 4610230.11 4929880.782 2249276.638 2278454.644 3788505.885 3157291.904 3517191.036 3064829.742 3335857.834 3605459.615 3129164.435 2615199.027 3441892.711 3130307.658 3618734.292 4253104.775 4225476.616 3806797.995 3795195.071 3514616.746 3852393.455 4228424.37 3252170.165 3505352.998 4692338.032 4545044.931 3416391.718 4214528.204 3448286.985 4349703.85 4828185.043 4849302.05 6139538.922 2914496.2 5246432.032 4759387.812 3773390.934 4206441.927 4481579.75 5165022.656 6005317.321 4650058.083 4812159.536 4772086.393 12806505.12 10497394.33 11088597.68 4258100.555 6373187.547 8152407.228 1035062.51 1128835.718 4943531.114 4377870.363 3855469.464 3703560.535 4054500.033 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2857125.871 3322026.757 3928365.626 3836248.009 3486533.908 5811526.25 6311007.646 2765205.57 0 4428337.465 5466010.482 3146618.867 2762308.129 2327962.705 4065447.487 5470424.47 2497422.193 3029379.557 4317158.97 3258146.459 4701508.918 4923535.468 4394746.063 4881984.72 4473604.639 9404675.537 9776805.514 6218468.204 6000283.933 644.7671_26.8 - - - - - 644.7671 26.8 4 644.9578_171.3 97271.6112 93143.16043 100663.7448 89296.27893 87893.35947 88927.25815 78459.92707 81614.58669 77384.39655 76485.00078 73584.81277 77381.1941 77696.01957 77005.27573 77076.22232 71682.31111 69470.64986 72189.28358 79029.71683 72907.37142 75209.68664 76295.07086 76724.93819 81400.76156 73184.50651 70201.79383 72242.73986 82690.36355 76923.73643 99729.12208 79228.76142 79579.06018 80438.05582 77365.18185 77706.61229 109249.267 85849.45733 86773.48733 74708.62638 71883.32643 74857.90982 63924.4991 53287.43817 54051.34567 51420.90249 49139.03368 59200.63897 58873.0037 56744.3598 74658.18331 78113.8384 104722.1474 77823.07416 80623.11322 115255.8097 74090.47275 74837.22823 69986.25758 70586.89594 68276.06993 69216.27624 69843.66844 71792.58265 72778.65268 71738.78098 74026.96913 70847.08437 69778.40084 80681.03087 71579.13994 72153.61247 77178.92406 69202.16432 70023.59535 74253.64176 75679.23913 74258.63973 71706.14717 78581.58957 68692.07741 77621.39138 68671.79153 71681.15732 76857.29001 70065.6371 70333.17548 68984.01764 74171.32226 71981.62351 72696.92118 72317.95747 76744.39469 68987.54562 67974.72175 79230.73765 82204.23565 86127.93591 87815.08862 61444.23858 81364.08442 85638.71622 74186.42365 76767.23645 87160.37824 76105.33145 71360.47988 80451.39554 74317.4685 83596.98598 72345.62885 61302.91569 62551.69608 64257.33481 65935.73676 66375.63636 67337.14586 80502.27178 76452.21489 73941.29268 74552.32144 67912.20152 60699.59546 74835.99501 71229.94893 75076.50086 63733.15539 72144.69341 77008.7701 69307.44381 73599.54825 70564.44662 77723.09304 84313.87842 81168.80189 85888.47229 78997.5685 73527.60206 84000.39857 75777.46236 80761.79199 71207.33726 78179.43748 94888.94131 111601.0147 94417.69373 86878.39523 95949.34031 99943.35538 92480.94763 89232.71361 88806.18815 79141.17227 89321.59437 78746.31697 68502.04376 53428.07206 88223.86596 86709.82828 74630.72937 64303.70511 70590.7415 75723.34968 80808.45264 72200.30045 85075.23968 80424.32432 79248.44215 76144.25625 80316.54364 72553.78024 70273.52915 73986.08849 70303.15607 67493.70692 73479.87684 68264.00679 70583.59017 81884.72707 75758.08469 68302.82827 67987.14835 74152.1014 73592.76561 67101.91646 75519.02611 57251.98775 63072.14477 64015.60887 78966.47562 89637.27429 79400.66321 644.9578_171.3 C18907 Benodanil 2M-H Unique NA 644.9578 171.3 4 645.1161_185.4 95177.53051 0 0 0 0 0 99097.55871 127462.7942 134389.0403 153519.8009 278333.1995 196575.2399 234064.2327 175604.3833 145295.8193 234668.9694 162921.1319 171475.0832 171289.8261 211184.9783 250000.0877 301267.0331 205161.3149 202245.2306 66260.2662 101812.48 204545.3506 175891.3136 198457.4398 70284.46255 251995.5003 238978.2246 283174.2113 198996.9934 254167.1254 337305.1569 267631.326 904095.2642 863370.8213 563493.4977 914450.9501 981530.8694 164049.5162 139351.9974 66126.46939 63351.35514 0 0 160044.0327 73628.58286 0 0 131015.0288 0 80966.95752 82462.9091 82345.44408 89572.2004 64328.91443 249510.3926 111625.3278 63823.70854 96691.5905 321818.8825 297519.5688 504587.0125 204648.3222 194649.7103 628002.3535 429322.7626 182066.3365 476705.5473 28996.12735 29788.6176 156701.0676 418393.4663 96145.9894 623515.0302 429316.6501 108168.6139 426117.19 866933.3798 335852.2318 600251.3753 162147.5113 593463.9169 508515.181 385492.0988 86312.41321 756230.8369 432975.0743 492058.3848 32537.88373 32325.54312 58677.83708 61596.12528 78863.749 85472.99906 0 54940.40284 0 0 114190.5797 133577.6355 722046.5244 695412.1173 370637.4988 732168.5671 495798.532 202439.2061 702853.5592 173182.3765 469648.6179 240270.243 141864.8624 152869.3571 453367.0111 218414.277 190454.4807 366981.0673 85739.20135 0 150506.0479 82948.84399 169351.899 67729.11295 865217.4016 106444.5574 207027.4679 177321.3454 451779.0863 233722.9866 140562.4512 366012.0812 296444.06 605852.7684 427017.6287 145324.2699 330856.2674 111535.4012 0 0 54715.26757 142961.4496 16262.60316 104573.2632 0 0 0 0 63311.59634 67735.37267 85419.31626 120851.9416 83747.65713 209274.264 62127.70598 58395.58652 135920.6856 276995.9919 132116.3867 528374.3847 320535.7734 233350.1737 116016.6685 136198.6133 155290.4265 0 132144.1051 525168.7282 213712.1785 128007.744 112874.2619 206968.617 290803.8293 583353.1068 393839.4959 141218.7995 470442.4478 456324.8716 489758.0542 575962.1634 709722.0542 885907.4112 971714.5339 44174.01994 47576.86757 131865.6193 115985.2296 185896.3361 268806.9829 645.1161_185.4 - - - - - 645.1161 185.4 4 645.2643_74.5 0 1901984.14 6710601.823 8074925.584 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 200748.7639 0 0 0 0 0 0 0 7135968.386 6995889.651 2474298.334 1189278.124 7163267.63 7166709.039 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 6061851.306 6249727.792 306382.0989 1152523.983 6756319.186 6651391.931 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6013557.295 5955973.089 1504485.459 596384.394 6560675.242 6238516.942 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 6354625.953 6258948.659 937717.7908 0 645.2643_74.5 C09102 Gniditrin M-H Unique NA 645.2643 74.5 2 645.3007_170.9 217115.6349 195186.759 201777.7875 242929.7137 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194004.1716 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232250.2809 235547.5192 237866.2039 271816.7199 332789.0149 337074.1533 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 488944.6147 0 267990.5788 254870.8114 210776.3168 221750.3507 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 447623.3494 263107.5752 332796.3066 229382.3097 168902.3222 262064.7568 188033.8936 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360420.0872 0 312238.5359 250724.2587 645.3007_170.9 C09419;C10683 Dauricine;Galipine M+Na-2H;2M-H Multiple NA;NA 645.3007 170.9 4;4 645.3619_213 0 0 0 0 0 0 0 0 0 89938.21808 50626.90157 0 58780.19577 55843.86566 167507.2713 46521.46511 58769.49203 135335.7159 0 98590.71238 0 0 70229.13342 0 0 0 109786.4513 116952.049 65718.06227 55834.08466 84695.78647 65162.94436 106765.4141 72328.54208 86383.83948 47892.28153 168794.4878 59196.53419 84060.206 68255.95502 0 0 0 0 0 0 0 0 720891.3533 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 59489.98841 0 52520.36632 0 0 0 0 0 0 0 119748.0742 0 0 0 0 0 0 0 530935.0197 0 0 0 0 0 0 0 0 0 73186.53289 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131381.1884 0 0 0 0 0 37111.64881 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 645.3619_213 C08920 Abrusoside A M-H Unique NA 645.3619 213 3 645.5288_27.1 1767582.12 0 0 0 1530203.494 3956125.093 3571115.934 0 3715899.255 2009914.844 1202510.93 2497184.927 483572.5776 2339703.501 1099173.051 1507276.624 3700502.722 869400.4394 2155450.056 891059.8113 0 1395753.909 409356.9537 2916018.868 996875.8954 387092.5492 831669.7355 3723647.887 984512.6207 1832552.013 828805.8201 1536531.346 2322821.69 1063460.322 1221428.96 337736.0706 5022255.303 2359950.574 1732710.706 1171626.898 0 2029604.295 1153997.565 1989546.098 1889209.484 603569.9895 0 0 0 0 0 1355440.767 4770679.997 2515614.074 2387202.249 1024019.884 2861335.656 2454991.148 3070006.441 1263703.48 2378677.055 1592081.397 2451699.059 2447326.42 1470506.269 1142638.314 3269746.846 2769051.555 783304.1357 1022666.266 0 1152723.116 1227811.124 855091.7344 1552123.433 1069704.955 1629325.503 2487996.091 1068032.929 1243182.354 1729818.088 2999289.883 1403251.278 1672626.501 1207460.156 1105099.065 1670018.1 1636240.655 723881.1426 1376806.737 1303208.54 1175759.243 889465.5794 4831072.99 0 627138.8144 0 0 0 0 1574996.559 1266614.379 0 1069449.7 0 1412455.614 1758427.967 3153592.687 1436306.023 733184.6209 1045015.539 1406061.742 1059386.128 1417598.591 542079.0241 1430823.387 5673920.83 2403257.839 3847602.943 2522247.733 2834415.267 2654304.566 903163.1697 1628350.248 1767761.698 1110975.172 1723369.209 3636046.776 1368256.492 2768378.329 2472690.355 822799.2668 0 2490859.081 1929247.142 5166410.886 1347431.364 1212380.498 738602.5307 1563880.328 1179543.119 986585.0202 0 0 0 0 0 0 767364.3505 2402916.33 1014369.32 1565231.147 1194332.828 935561.3921 1291731.964 2265555.551 631909.8266 0 2338914.387 2954229.673 3779315.496 1272930.134 1655905.31 1475409.279 0 1592808.742 3384077.784 1263060.33 1964764.647 1392279.128 1459943.075 1738301.482 909193.5936 1004858.085 3522055.932 1187733.843 1589909.069 2887038.132 0 0 0 5045160.192 1484321.479 2549459.195 1213449.524 1450544.825 452738.2825 1814803.23 0 0 0 645.5288_27.1 - - - - - 645.5288 27.1 4 645.614_23.1 0 0 0 0 0 0 1182007.129 0 370023.3532 1763327.679 1937901.724 679309.7267 1678226.034 2131226.754 0 1082431.033 0 180863.3502 0 2631088.978 920065.6384 1340891.725 4836701.562 1577632.585 1879199.26 0 1151381.175 299012.9984 2227851.009 1718003.285 1503355.105 1182609.54 1317500.557 1345107.766 1132799.818 2104917.057 817086.3791 1970384.81 1484363.127 1660418.25 2261228.094 1798391.014 1929030.726 2490285.774 0 684054.8638 0 0 0 0 0 0 2160753.226 3285539.483 2113750.978 0 1648792.919 1391735.735 767939.8615 1271874.26 2186873.264 2728420.148 1664257.988 2815728.424 3515775.563 632216.4157 1971275.565 704078.6333 1312916.805 2888243.155 1499072.816 1261809.12 0 0 762413.2831 1263112.348 1984230.257 882921.1052 0 1545014.602 972062.5827 1250399.907 589914.8289 1758334.929 1030329.412 3441207.215 1670959.86 1874195.524 3091293.083 2959007.917 1450818.719 1041294.711 0 1057297.974 0 0 0 0 0 0 3748562.943 430514.1873 2103061.455 0 2072769.309 1109837.059 1152376.956 3024255.506 782987.4545 735143.2393 1553372.928 0 1122809.038 424023.8942 0 943932.386 3284420.969 0 3288502.953 0 1543245.568 2242621.065 961751.9453 783655.794 1693627.601 0 997080.1485 2347390.021 1695468.04 880307.4195 2842107.434 1217534.016 1061412.64 892318.9006 2200694.262 1911752.173 2488102.331 2050185.807 1653490.745 1058831.786 0 0 0 0 0 0 0 0 0 0 0 607897.2376 470642.3238 731512.5411 1264376.669 839480.8964 2407908.242 2457680.187 0 2469840.454 1547835.678 1667995.315 650406.6084 502885.8038 1718351.231 684153.8898 0 0 1755144.946 1172489.71 0 1087539.805 54612.27302 0 2819920.844 2359532.937 2709737.13 316667.8308 0 5513403.984 1425109.443 2035534.829 1362752.112 2033440.248 3907674.848 0 0 0 0 0 643365.6708 645.614_23.1 - - - - - 645.614 23.1 4 645.7243_25.9 0 0 0 0 0 0 0 0 0 0 0 0 1346070.251 1435894.736 0 0 0 0 0 0 0 0 0 0 0 0 1550411.575 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 2571625.352 0 2558810.77 0 0 1463312.609 1525762.693 0 0 0 1802981.844 0 2251285.321 0 0 0 0 0 0 0 0 1019551.728 1750928.248 0 1254319.102 0 0 1069618.947 1445737.18 0 0 0 0 0 0 0 1092228.484 1816460.744 2288499.49 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 952505.0638 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2244338.895 0 0 1646348.284 0 0 0 0 0 0 0 0 0 1523346.891 0 0 0 0 1934613.217 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1371281.55 2213070.677 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 645.7243_25.9 - - - - - 645.7243 25.9 4 646.1198_185.2 0 0 0 0 0 0 46071.62994 33846.36457 39567.4841 49867.54639 58001.86809 94313.39591 61741.18748 55770.19797 37448.40599 62618.44187 45987.6375 45686.58932 45913.57965 57161.04054 65836.34582 80670.79573 50579.22427 53497.88634 492396.6238 26327.98743 52853.04114 49133.89198 50030.41345 91516.9594 61024.39178 61629.49861 75666.77295 52632.07178 66535.37968 89244.34672 70809.05959 239380.3835 219597.0026 148941.5979 241774.6196 258751.6294 37957.77951 36224.04306 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 52790.50653 0 54985.66309 0 80261.94421 64399.93396 162090.7969 29513.65997 27647.2652 218879.5993 130581.2604 21357.29738 153642.3437 299576.1214 0 16067.68644 126152.144 0 225204.5328 133617.2967 0 124844.7722 324018.5585 89453.62928 200715.8301 10949.49216 199799.9023 162308.6922 112411.0951 0 262179.7873 128824.4529 152209.6075 0 0 0 0 0 0 0 0 0 0 19805.7768 19031.30462 210100.9723 202294.738 91098.81132 204704.2721 136339.8203 61459.72593 303288.9563 29699.33665 132019.8825 85326.00584 19368.15901 27696.37117 111788.7008 44735.93074 38063.28467 93992.82989 0 0 25675.83067 5975.121425 30215.45616 70487.71647 241825.6257 13449.77385 41418.94022 35458.66795 111110.8912 50541.5429 20245.15209 88425.65205 66497.31009 258978.2512 112064.6285 15072.82617 85140.29655 10218.02214 0 0 0 0 0 0 0 0 0 0 0 32890.099 38078.53967 41906.09556 31644.83007 53945.73415 0 0 46701.99407 66717.2066 39357.03017 109484.7527 76206.58046 58955.35405 38388.68755 41490.64612 46283.90609 0 0 109159.0135 58317.54801 38041.12044 41312.66489 61707.5867 64385.22074 115254.2709 83864.57065 45645.38044 99028.59535 93930.5845 104223.5124 112911.9708 140728.1341 166354.5527 182323.9305 99688.34922 183433.4348 0 0 0 60574.21567 646.1198_185.2 C19762 Cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside M+Na-2H Unique NA 646.1198 185.2 4 646.2674_74.8 0 292639.2078 839259.5272 871995.7266 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 954021.4015 1023003.868 319359.212 23678.02673 1037598.631 893125.4312 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 0 0 0 0 0 0 0 0 0 0 0 809386.1847 1188896.403 0 334245.7062 629128.1838 655389.0054 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 596011.8445 588215.8376 254417.1597 360795.3264 999280.2417 546508.7648 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 669613.9079 676276.7271 0 0 646.2674_74.8 C09102 Gniditrin M_[-0] Unique NA 646.2674 74.8 2 646.3313_207.3 3090681.049 2130801.712 1688950.037 1697250.079 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 2652868.724 2293720.627 1985845.82 1633370.426 1980556.172 1976854.777 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2729034.325 2607770.05 1739398.384 1588732.861 1910980.007 1788719.807 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 3074776.427 0 0 0 0 2827670.353 2528772.368 1881933.585 2501542.595 1979906.4 1984893.028 970644.6559 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311558.6923 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2888149.063 2687053.233 2401751.812 2873809.638 646.3313_207.3 C10015 Zizyphine A M+Cl Unique NA 646.3313 207.3 4 646.4814_287.6 0 0 0 0 508945.4359 0 0 413158.8665 0 0 934834.7314 865874.4736 0 0 0 673080.7229 0 863628.2514 0 0 425306.3625 0 576156.0264 0 0 558311.1069 0 768601.3247 0 0 0 0 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3770195.581 4437040.581 2691964.78 2618542.573 6159226.655 2732797.507 3893130.647 3604399.126 2763940.896 3695701.013 5520525.104 0 5945637.709 3761042.1 2984801.972 7852750.029 5603014.848 4759718.964 5205564.204 4611120.161 8808342.665 5918743.069 1669419.749 3384888.918 0 1433821.688 0 0 0 0 2333207.27 1660054.854 4837678.961 2491405.863 1316066.487 6142906.805 2602176.547 3105001.935 7431583.714 6199348.837 1824074.085 6055494.139 5039920.957 4241476.751 8513724.824 1912515.646 1951377.174 6441511.24 7130981.455 1658998.332 2899729.178 4352503.48 5070163.547 3488765.842 2299112.217 3112637.795 6741605.452 6778059.149 3803775.839 987464.2199 7391894.588 5101367.316 3376118.619 4486741.675 6617344.242 4037107.899 5523207.435 2175922.352 2747997.062 0 0 0 3587330.94 646.5272_26.6 - - - - - 646.5272 26.6 4 646.5577_34.7 4967881.917 0 0 0 0 4741327.205 4241012.048 3105319.764 3478954.37 6057900.231 2854952.257 1015718.698 2149139.203 0 7919713.401 3890389.648 2809228.632 1603273.433 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4801502.663 2142892.983 2832612.333 841999.7886 833635.7666 1578748.952 0 4016816.203 8835255.85 0 7560958.03 6463877.215 4512993.474 0 1906924.533 3443280.057 0 5720839.282 0 2035742.673 1339536.88 0 1811505.889 3415844.829 3416139.831 0 0 0 0 0 0 772395.417 470254.7264 1685434.975 0 3323074.002 0 1929009.102 2542600.769 0 827430.4288 1431042.922 4275978.329 1894856.679 5571668.641 586861.0131 3379997.737 2646211.117 4815312.099 1152287.54 777843.5082 0 2375962.131 5676763.635 1956511.588 1315166.163 4987958.677 3412306.314 0 4529568.718 2877870.431 0 3449915 2217486.635 5534950.446 4849013.158 7828288.826 5574164.872 4684115.817 5036520.661 0 0 0 5823419.078 646.5577_34.7 - - - - - 646.5577 34.7 4 646.6359_23.6 1820248.164 0 2939291.183 1779248.604 0 2960641.35 3126551.469 2852346.889 2820751.799 3357592.915 2806914.204 2435542.202 2050376.192 3078731.931 2642271.975 2684994.958 2049721.949 2483046.584 2896010.854 2757581.703 2708439.151 7249337.015 2235936.024 3230408.746 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0 0 5600448.013 3933342.074 9255713.381 4589302.219 3562700.186 7951947.656 6734743.106 9035622.522 7893883.313 5422107.069 7165373.788 8471367.098 11352294.86 12910839.25 8898939.376 4557226.948 6416731.245 9514390.979 4822838.046 3046166.392 3130670.679 8826030.063 8289726.127 8895677.903 2676929.51 10408730.89 10794974.11 11665958.09 8914686.681 7316229.126 15158310.8 10030678.44 6023151.332 10922472.34 8793930.953 9345438.027 11967340.91 11257249.79 8535340.175 0 0 0 7039833.566 650.5203_25.1 - - - - - 650.5203 25.1 4 650.6303_23.7 3081882.872 0 1527023.133 2018854.525 2413772.235 3376371.845 2180612.397 2324175.461 1982326.505 2254180.915 1933000.487 1656543.55 1431847.407 2154967.868 1833203.461 2202201.23 1696466.395 1611027.174 1959087.593 2048676.377 1866622.454 2522002.199 1581887.961 2941793.521 2136723.73 3933401.129 1857182.732 1737049.111 2322044.259 2309459.361 2410334.27 2309630.919 1937228.939 2211779.956 2450651.76 3584737.358 2626486.032 2264772.417 2101511.859 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0 0 0 0 1786918.046 1729721.813 0 1199231.73 1863510.552 1439969.989 0 0 2445746.029 0 0 1769963.323 1182410.541 1155324.343 1257964.042 727280.8444 2186619.499 0 0 1794027.068 0 1457780.822 1148770.242 1277529.702 1442095.802 0 1234864.654 0 1312716.299 1489925.916 1532848.68 1346241.769 0 0 0 0 0 7391420.908 6813664.812 6346336.021 6370773.694 6122927.966 7158761.973 1278995.597 0 0 0 0 1832495.008 960680.0097 1890659.487 1131115.882 0 0 0 1605946.656 0 1414401.409 1237384.846 0 1942363.274 0 0 3288802.96 1490174.917 0 1051475.768 0 0 1055417.852 0 0 0 1542833.486 0 1114287.721 0 0 1706887.45 0 1473264.321 1316821.482 0 1058743.241 0 7118468.438 6853459.941 6762636.009 6579269.635 6171235.37 6071865.695 1794401.589 0 0 0 1643591.649 1315810.059 656866.252 913583.8088 950836.287 0 0 0 0 0 0 0 752767.3426 0 0 0 0 0 0 0 0 0 0 0 0 542422.8398 0 0 0 0 0 1773295.436 0 1169186.508 0 5735581.41 5685195.24 6280617.943 0 650.7136_26.9 - - - - - 650.7136 26.9 4 650.7461_156.4 373413.2662 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 115137.4793 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 58728.40421 0 0 0 0 0 0 0 0 0 0 0 137803.5175 0 0 240500.5034 277124.796 0 0 186522.9781 0 0 0 0 235133.5652 0 200095.1393 0 96062.08197 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 53676.86544 0 0 0 178194.2004 0 109072.2099 0 0 131922.221 0 0 231320.2499 0 0 0 0 0 0 196415.3725 0 104738.9089 0 0 0 0 0 0 0 0 0 95029.93973 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248710.5785 0 0 0 0 0 0 181061.5617 0 0 0 0 0 0 0 0 0 0 0 176560.7502 0 0 0 0 0 0 0 0 0 0 0 0 124474.8586 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 650.7461_156.4 - - - - - 650.7461 156.4 4 650.7639_25.7 0 0 0 0 495570.0558 522435.4229 821387.7362 741744.282 536994.8678 519536.4431 866623.9336 603333.1361 1334817.94 625518.141 806048.1646 1293791.16 1635421.747 1045675.78 1017366.103 750160.7265 1269545.473 685192.6604 452469.8439 618824.5097 575758.9613 462295.5368 499559.5397 902181.8575 633808.6814 324113.09 466232.6271 389232.9581 831311.0445 873270.5501 678088.2473 307055.8848 796425.6713 500751.2452 448327.3627 400306.9335 869792.6509 437489.6566 1213235.698 724633.2887 509945.4258 545163.09 0 0 0 754807.0344 0 0 572418.588 522541.028 753527.1074 930850.4182 644512.733 527129.382 862076.165 610771.1494 549414.1441 885011.2088 583283.5216 0 2002643.192 817329.0132 870811.4028 588159.2592 666304.51 0 930508.9209 955739.6704 772279.1916 790442.1394 824024.4392 595884.9858 794386.3262 460213.6445 479583.6034 889855.4565 789366.4382 1002873.329 604891.4037 912743.7241 513101.0889 475533.4821 778274.8079 1101347.757 677380.854 582012.9194 555092.1098 804393.695 436696.8017 584233.4161 0 0 0 0 0 0 486692.6664 687747.0641 753456.9057 543467.9807 628622.5897 850983.5864 598581.1291 641726.1687 621295.6803 619466.2687 1017093.391 918244.4398 472756.2034 894855.502 737804.5009 680926.7808 700609.8091 666340.1176 516894.1684 548526.5225 692488.0963 607855.8087 594004.5123 659816.2453 1783614.553 1090242.069 0 1646666.496 745134.4979 1075697.088 625570.4827 642194.4569 628947.0466 740929.2955 554923.5454 702736.9183 574195.4064 641167.5678 547597.9225 797557.8194 833950.5033 626621.0436 0 0 0 0 0 0 454874.1636 618528.7455 766144.746 356637.8207 827401.6674 513016.4778 700866.3746 479142.4752 1243770.53 661768.2647 1566943.644 424831.4624 637721.24 738815.9364 504696.9055 704206.8631 562242.2299 562966.5809 1112665.802 440232.2168 1106889.881 477145.0224 1531298.835 515904.6935 501449.3219 1155019.663 856777.9554 467583.9973 955655.1882 485025.594 449728.668 950122.249 396931.4416 549136.0195 574819.5977 1055850.954 756026.5474 781024.3147 1039075.515 0 0 0 527229.8886 650.7639_25.7 - - - - - 650.7639 25.7 4 650.84_26.2 653910.3157 0 0 0 499414.4049 607477.6474 317656.9272 886268.4799 263792.7743 804851.3924 703411.2563 1108212.169 1285534.768 505998.0269 779704.407 427298.0605 1263946.825 597291.1664 970406.6494 1159797.366 669605.7993 744480.6059 550918.653 1037613.808 658750.1876 857471.8484 520242.6134 744439.2648 1176946.47 612039.767 431121.9826 497511.727 677009.3106 878713.4673 767944.2436 568156.1325 606045.5642 1073539.416 554807.4335 855529.3148 910832.4824 982436.1485 1184141.914 1128770.546 841929.8465 747027.6593 0 0 0 0 0 0 964318.7136 845061.5495 851336.6027 883743.1488 977432.8013 764343.8256 1182448.787 1209509.865 893035.7707 1045506.243 1381529.183 898510.1495 611216.9867 558756.3388 1373432.559 586556.5003 593125.5399 804832.6718 522390.8227 451736.6743 564980.9022 616727.89 514944.8369 536800.8142 482788.2329 681335.0843 545785.4844 671986.9595 585423.5245 555598.0433 583259.2685 761831.5126 477823.7649 1064267.305 558958.2978 585038.9429 543223.3978 455973.1588 508706.3082 531118.21 736767.1082 620043.0259 0 0 0 0 0 0 654904.1713 669769.8807 658493.3583 668824.3831 907407.5927 713621.2596 671120.8278 955553.2306 897911.278 695065.4969 503891.105 635733.9509 668412.6501 504665.4606 650632.4005 611129.1862 590256.4748 566446.0736 651597.0792 672500.5466 738797.1591 727729.6449 724798.2385 774817.6748 1150410.566 1924088.541 754475.7517 495118.2167 609357.9077 1288963.997 445361.5289 618109.7961 626501.2114 680082.3857 751714.9913 681600.0103 921481.915 655314.9121 659208.6823 572737.1548 758171.0963 573926.3851 0 0 0 0 0 0 660813.4195 539588.251 314878.2135 610023.4355 798092.7371 797837.9494 604432.649 518331.5031 803823.878 760262.7814 517680.9412 1053402.578 740169.9641 494059.0308 905245.7892 635588.1805 781195.1967 914899.2686 538940.8502 838363.0903 1130302.92 321696.1532 508870.2208 1153611.877 718639.4617 538404.7214 915092.098 640627.6647 459084.8461 901442.3095 611935.291 456416.2144 1376783.074 719235.0199 653649.6514 1312022.13 1155692.538 891901.3666 801551.6529 0 0 0 403087.2053 650.84_26.2 - - - - - 650.84 26.2 4 651.2105_75 0 1054017.029 1553999.128 2154311.787 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 1458539.065 1442640.102 910374.9281 369883.5448 1660215.434 1742305.176 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1228529.173 1548558.919 285324.4672 324602.0094 1763990.483 1540494.11 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 1343196.526 1128827.65 378279.1775 603138.3223 1811697.177 1639480.508 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 1637229.392 1612852.078 545768.107 0 651.2105_75 C08548;C16540;C16769;C18156;C18721 Humilixanthin;7(1)-Hydroxychlorophyllide a;Aplysiatoxin;Bacteriochlorophyllide b;Dinobuton 2M-H;M+Na-2H;M-H2O-H;M+Na-2H;2M-H Multiple InChIKey=RVPIQBBRHBAQKG-UMBPYZIISA-N;NA;NA;NA;NA 651.2105 75 4;4;4;4;4 651.2411_236.3 82930.26039 0 0 0 0 0 0 0 91660.56243 658882.4661 222269.3349 510094.2054 178328.6903 0 201010.3469 236075.0016 141148.1993 335134.739 96149.75458 198929.7824 176664.7813 141771.0593 278762.3765 348784.1009 103428.3683 135646.6239 126407.7709 102720.455 163592.9805 188810.0781 141316.6546 112339.3941 133280.228 122512.537 166485.2683 119391.6313 187682.796 172322.6927 163747.5158 208933.4083 130923.0335 155047.0591 116699.8854 186701.3197 261618.6288 228380.0862 0 0 0 0 0 0 0 0 124067.5956 144038.8179 159172.7331 143619.0808 209020.3212 291224.6386 83498.2638 116549.8429 120168.7163 155944.2371 112992.4078 83186.17947 123881.1062 177258.9444 98632.17901 241431.9644 120697.1936 209880.4561 311910.8277 370238.5191 153808.0361 192136.7764 224977.3996 99327.02879 125375.74 258440.0167 346685.9387 321689.2888 100177.9207 298407.4715 218653.6142 79802.72862 140403.6336 194263.1907 329487.5911 306798.4079 256331.0008 127403.7445 354433.9488 392531.3443 0 0 0 0 0 0 0 0 140223.1798 83486.12455 140318.8124 162523.6603 76715.15535 152642.2056 263815.4028 113773.0347 314715.3396 168870.6727 238783.8824 208322.4537 139143.8968 130949.2348 123569.8744 198439.2361 125660.1313 325152.5216 110086.9903 187537.9933 272908.2186 210231.1407 135933.3715 277616.2545 216843.4566 119970.2079 261863.9675 279989.2228 168977.7637 111408.6602 156507.1756 147240.2819 144565.8725 282496.3852 148043.9048 513908.0516 278866.7508 470814.7373 387370.6068 450272.6638 0 0 0 0 0 0 26324.07673 0 0 147130.0439 147007.638 127560.0165 114059.4349 279589.9987 269465.3238 149101.9363 71795.59312 150965.7339 254961.44 332816.1739 298902.4256 103326.5365 79451.44412 74984.23694 175561.103 276612.0636 225617.8173 538248.4802 370217.8819 181898.1976 201242.2918 325527.8452 281816.2945 275480.8746 330762.6775 233715.7912 189112.5347 226224.9751 210685.5128 136077.2763 283063.1907 299327.1925 468879.1867 325599.7053 335956.4034 0 0 0 21822.30967 651.2411_236.3 C04332;C08244;C08246;C08247;C19635;C19758;C20354;C20516 67-Dimethyl-8-(D-ribityl)lumazine;2-O-alpha-L-Rhamnopyranosyl-D-glucopyranose;Neohesperidose;Robinobiose;Rutinose;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) 2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H Multiple InChIKey=SXDXRJZUAJBNFL-UHFFFAOYSA-N;InChIKey=VSRVRBXGIRFARR-UHFFFAOYNA-N;NA;NA;NA;NA;NA;NA 651.2411 236.3 4;4;4;4;4;4;4;4 651.2446_282.9 0 0 0 0 0 0 0 0 111188.1551 738678.8147 320274.3492 654347.8329 94237.9759 97809.59565 140694.9838 241230.111 135629.69 226085.0197 177588.9928 101288.162 250859.3472 179568.8184 240520.1617 136023.7767 135727.1922 151926.3945 109824.9783 146545.1146 128698.3849 179906.4305 133949.1676 148051.0227 170288.6871 116645.682 117230.6951 141940.1447 122019.0531 109262.209 115958.8416 183618.928 149975.8566 133368.6033 136880.1647 151565.7971 153247.6788 162443.2836 0 0 0 0 0 0 0 0 37442.74329 76240.00699 70387.3631 187439.8915 98686.90542 125650.2979 166031.7936 158339.1484 165342.0552 55475.52529 82484.34125 70226.28436 171495.193 221320.5849 137729.456 121635.5589 75376.26157 188698.1225 237791.1477 357029.2455 176410.0163 247337.072 66258.71592 335191.022 168646.7899 169461.6177 486149.4014 163388.1457 187635.9114 121239.3261 175010.9723 147579.3683 263448.4397 117102.2931 210736.2094 232619.1576 340248.4052 251776.346 388277.1227 334538.3212 0 0 0 0 0 0 0 0 0 91546.71648 42719.28688 89078.51578 199739.7081 155556.1377 146182.6627 134894.9874 140595.9226 106418.0887 154374.7258 148142.0561 178531.6119 138177.1035 185034.9989 163853.3572 188707.3183 216640.137 102537.2201 192893.7359 115138.8 208477.1738 451810.1064 144478.114 180247.6243 177237.989 219965.4621 430642.1328 276647.2196 337325.3634 146726.7427 213315.6938 192860.6678 151761.0256 215693.9493 279425.8192 282027.174 316327.5802 377022.0377 206437.0944 0 0 0 0 0 0 0 0 87868.4213 86274.68427 125811.1195 142946.7862 167656.5139 183331.5271 303212.0666 206937.1238 167815.18 201070.2882 207556.8197 168075.6319 264064.2681 341153.5401 135330.5412 159518.8208 147016.5852 196956.128 231718.7003 402249.1059 137610.1077 268325.1196 119417.937 151977.9626 139317.8774 497525.5136 228201.3749 150373.6116 336975.2874 140104.9484 138875.6263 309618.0403 257133.0361 193609.4435 210407.3664 197882.542 199228.0741 0 492183.392 279421.1326 0 651.2446_282.9 C20516 Cyclo(L-tyrosyl-L-tyrosyl) 2M-H Unique NA 651.2446 282.9 4 651.3367_173.3 0 0 0 0 70143.92281 26364.83175 75463.61568 0 0 0 0 82628.54133 111027.0511 0 0 0 0 0 0 0 0 0 0 43923.34384 39982.60991 33790.9502 117770.8903 0 0 0 0 0 0 0 0 0 0 0 0 0 0 54427.66411 0 0 53487.66798 54328.35126 0 0 0 0 0 0 30281.16053 34333.95655 31524.9138 45483.74469 0 0 0 183494.3666 0 0 25304.14785 156837.6547 0 0 46263.58999 109946.1569 0 0 0 0 27187.77419 51419.76712 0 0 0 125180.3347 220021.1205 72152.05432 20793.04275 23774.05139 0 501443.8928 0 0 25825.24448 0 0 0 0 39180.99501 25792.85091 23470.91153 0 0 0 65858.68193 0 0 42976.1929 31133.67829 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 406003.7863 0 0 79406.90343 0 0 0 0 0 132942.8848 0 0 0 0 0 0 0 0 0 67699.00381 0 0 0 0 0 0 0 107738.6733 0 0 0 0 72451.06924 69800.58092 3122.215493 194338.837 0 0 0 0 85087.11823 0 54220.61118 0 0 0 309784.01 0 70564.24341 0 3809.843923 77131.40864 0 54348.31887 0 0 0 39812.15654 0 0 62380.98527 32646.4999 0 0 36766.73402 0 15942.62863 13577.26803 187826.8519 5079.35438 0 0 0 0 651.3367_173.3 - - - - - 651.3367 173.3 4 651.5196_28.9 2761686.808 0 0 0 1168426.675 1929164.97 1923958.933 4293637.621 1555082.546 2413261.029 3053987.085 3147750.33 1441657.793 0 3212151.167 1971861.428 2160561.668 2687412.148 3170796.873 1230006.81 2845158.253 2683773.042 1393480.296 1473596.976 2906738.066 1955219.95 1897532.025 2016754.359 6072225.518 1797735.322 2135340.711 2762381.075 3039776.507 2185183.353 2930673.857 4210040.268 2077672.751 2014445.663 1503849.115 2319541.739 6013750.907 3808587.428 1081625.099 3693200.308 3557942.209 1368255.797 0 0 0 0 247161.2486 8036141.424 2050769.98 3187152.726 3504440.689 3135587.457 3007554.63 2447838.804 1894310.159 3230036.862 2206654.427 1936340.043 1963075.817 3082263.492 1970455.627 3887600.156 1766836.751 3364409.438 1669534.077 2220376.979 1111857.82 3630825.174 1220662.654 2597016.206 2030437.443 3567442.636 2371785.077 1811057.444 1189112.154 2243844.656 1232423.749 1412754.441 2420982.704 1579561.021 853226.4176 2548434.506 2210659.442 2203992.949 2704159.071 1342514.616 3221028.321 1854510.971 3090621.87 1843415.495 271607.1608 0 0 0 0 1782265.03 2291632.033 1332548.892 3013244.966 2559054.693 2466715.832 1843196.002 3130320.506 2097664.979 2064219.669 2675999.375 3838999.273 2684277.356 3424437.92 1356476.426 2493559.041 1328948.851 2852573.166 2004765.252 1818516.592 727190.8361 2436924.634 1909140.858 1568766.829 1002463.389 1914474.69 2421319.233 3421443.859 2290840.805 2937354.246 2408325.237 4242365.691 1228964.864 3945571.923 3217206.835 5058457.608 1736521.289 3865739.46 1663483.853 4375338.744 1970655.093 1694750.646 958766.9863 261217.8856 0 0 0 1478929.123 319662.2574 1962973.429 1307055.722 2091773.866 2266456.777 2114137.221 1847236.615 2266029.568 1629217.337 3501773.973 3236234.89 1823658.03 1533918.337 5248819.79 3351330.708 2241156.222 1679379.199 1766758.231 1725907.777 2259579.842 1764004.903 1577713.288 2445036.01 2046649.861 1260578.949 3189670.924 1982075.621 2294979.094 2134746.138 1736195.818 2134811.076 4564148.833 2160097.403 2552685.037 2481137.184 2763258.619 1497157.926 7393344.804 1417261.802 1896968.714 3763470.727 371611.9397 0 1814664.02 651.5196_28.9 - - - - - 651.5196 28.9 4 651.6513_24.1 0 0 0 0 2464949.19 1744242.821 0 3891780.708 3256975.56 3816550.235 0 566720.6398 0 0 0 0 0 0 0 1519742.207 0 0 4915943.051 0 0 5383608.836 994179.2924 0 0 3665528.136 0 0 2559743.764 0 0 0 0 0 0 0 4120684.944 6156127.857 3919558.61 3595224.77 0 2670722.788 0 0 0 0 0 0 0 7370532.661 3210445.229 5006252.323 5480021.22 2727337.198 3799929.586 1954808.388 3099630.452 1630328.835 4870837.347 3470792.983 3904979.154 3420077.55 2331038.901 3907063.782 1878663.313 3642725.178 1541976.213 1177461.927 4401974.599 0 1505404.167 1693759.706 718289.1297 2631697.104 1816985.998 1277856.208 1713690.338 1497774.692 7031650.399 1373372.9 1997745.91 2234331.547 1733129.12 1435260.176 4187239.919 2614959.435 1175097.88 2373439.973 2402871.043 0 0 3702242.061 0 0 1011558.552 0 2255603.585 0 766077.6785 1571019.18 1041987.198 1414164.761 1582569.812 2105968.183 1091114.75 0 0 0 1574310.271 4603223.797 1300072.735 1785048.607 2528911.87 0 0 0 0 4689824.115 4181384.258 3484927.609 0 3799497.425 3249447.696 7041520.133 0 0 0 0 0 2554072.534 0 0 1368754.358 1480579.547 2469407.271 0 1558248.19 3476727.337 0 0 0 0 0 0 991330.0456 1734044.175 0 1051108.246 3968522.103 2821285.66 1551657.775 2168152.926 0 0 0 5544249.358 3718204.387 0 2117950.658 1157885.683 0 3021164.172 0 4730912.511 1695972.191 0 0 0 0 0 7656299.285 0 0 0 0 0 0 0 0 0 4344509.609 0 0 0 0 0 0 651.6513_24.1 - - - - - 651.6513 24.1 4 651.7586_26.9 0 347423.6668 0 0 342817.7811 714479.8805 493461.7856 3603607.493 345450.6253 401112.6219 736011.153 352078.9885 0 660877.3448 1173248.488 400799.4333 1090732.604 713928.9681 341901.9034 360038.9416 4010129.498 374175.7794 265967.0064 428012.0128 1797990.021 1409749.242 635838.7343 2315854.277 609574.8962 401831.879 462138.0555 348963.581 529844.4716 308180.1502 1485761.289 293107.9599 1008998.147 464470.5382 353741.2757 1179440.353 718206.6845 368988.1775 687721.3074 890721.6472 328284.3313 295186.3338 0 0 1367027.881 781403.4487 836973.7961 559344.6312 587438.6634 511565.0998 673015.0629 2338152.175 982785.6779 765879.8791 391583.2282 1577254.529 825483.1288 928733.818 677051.9974 681578.4284 807333.0518 438533.3575 284542.772 1176527.085 791269.9877 764647.6705 273352.0927 424279.898 562206.6129 373940.7921 372131.9938 1001499.442 250724.7763 1028338.686 457478.5638 677091.5119 633517.4567 792173.1772 385275.8204 1171353.1 818155.1975 3990376.499 573831.9522 499846.2159 507828.9596 784480.7444 613907.7609 259067.9894 220730.014 1040526.906 2308146.122 186895.8899 1042144.583 568731.7509 832709.1869 687633.5074 626641.8778 740238.8066 475554.9862 704182.4469 432870.3202 680308.2417 727644.4292 565242.4898 936034.2746 1357354.866 0 257249.9644 643138.2353 494446.3043 499433.1599 365399.2011 884488.056 339927.6942 426072.8586 568011.973 1176681.183 673656.1246 574598.6107 463236.4162 0 3716099.353 571783.4903 405390.2806 812770.1976 0 567168.181 560632.1411 3530783.078 574134.3018 535858.5856 405416.5716 601794.4099 417146.8187 495660.6505 491950.1482 468508.0082 560986.8215 1170753.309 821663.9938 890621.298 315596.0047 1845500.56 878819.2309 689728.1096 700719.9965 897456.3965 1063802.648 758877.1418 827797.5684 507045.6934 743062.3969 372468.4198 527695.4736 274854.3968 559867.9707 391085.105 1200137.361 820209.8563 1661238.109 277911.5119 403074.9964 258969.9079 711969.8259 623266.4382 240131.2594 563762.5682 429520.1769 704462.9283 0 1452822.344 544425.1942 573914.7587 436564.8815 1591721.813 381722.2403 498666.4414 536324.365 485426.1384 1140305.805 463750.124 544923.9197 406952.9882 2074392.021 836449.7078 329032.8088 4705847.994 651.7586_26.9 - - - - - 651.7586 26.9 4 652.3418_178.6 0 0 0 0 0 0 0 0 0 0 0 0 172336.7781 0 0 0 0 0 0 0 0 0 0 281714.185 0 380397.8761 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1472561.841 742550.6155 0 0 419363.4434 427888.2513 0 0 0 0 0 0 0 0 0 0 0 154249.8016 0 0 0 17306.01035 0 0 0 0 0 0 0 0 0 20210.22453 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3192717.891 2160473.344 779464.1106 315583.692 447094.9478 449405.918 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2682794.479 2474668.719 1182502.22 1013685.086 839730.5942 843034.1114 0 0 50621.28995 0 0 0 0 0 0 50310.84263 0 54068.53275 0 0 0 0 0 59142.62171 0 0 0 0 88912.60327 0 0 0 74212.22005 0 0 0 0 0 0 0 0 0 0 0 306511.2615 1171016.594 1754580.772 3093235.744 1561674.685 652.3418_178.6 - - - - - 652.3418 178.6 4 652.4915_30.7 0 0 0 845383.0088 0 0 0 0 0 3465720.095 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 0 0 0 0 1070508.151 1459009.855 422926.4511 0 0 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1241538.414 2505227.257 1760189.29 2627902.675 1436499.431 1729972.292 1286959.356 1554083.302 1317448.767 1334269.092 1593472.632 3164167.139 1439393.108 1396743.171 1307313.32 1679994.73 2611105.553 1368574.61 1219658.1 1284267.244 2970861.639 857470.5583 1454958.568 1000080.568 1165549.786 2455319.153 2494150.352 1991066.174 1370749.276 5502450.054 1331341.383 1715784.832 4650208.386 4247985.829 2145878.013 3874158.921 1300342.879 1356296.364 0 0 0 2775739.432 652.5178_25.4 - - - - - 652.5178 25.4 4 652.6292_23.8 2545111.356 0 0 0 3112139.631 3419547.959 3916807.327 3024691.21 4490923.433 4232171.022 3552598.477 3175035.965 1950677.352 4427140.048 3199875.161 2981374.452 2464938.821 2472234.518 2864711.901 2763847.134 2531637.055 4751130.607 1803086.594 3621282.522 4020081.029 3212243.605 2505234.581 2238863.882 2917613.835 4377027.298 3703756.658 3695843.573 3116488.841 2938725.347 5314285.427 3059697.782 2849558.118 3929302.619 3198720.812 2968596.486 5851274.32 3120408.423 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746567.4349 2474810.25 2160079.524 1620536.361 379006.4213 2916461.164 1863128.427 2160006.523 132550.6486 110650.8729 228171.8431 164075.0626 146598.9357 411327.0324 157898.2363 189344.5913 0 0 1061741.225 850113.8254 3273738.26 3004830.892 1655770.668 3301119.981 2068616.094 928443.9609 2632467.675 763979.5015 1949239.065 1121982.375 665019.3022 754517.6336 1978002.034 924898.5452 834050.7917 1479592.879 12505.7309 0 638264.5533 419882.7688 700664.8698 309974.8823 3478080.689 439114.3074 896752.5458 832494.046 1728256.642 1071762.775 687256.5786 1694925.733 1082835.948 2430078.453 1772233.345 584942.3743 1311779.871 472465.6755 0 0 264204.1022 375901.0642 346527.2634 534805.647 313999.4443 188454.5649 164326.468 184737.8025 562676.6505 454340.2268 602994.8651 670138.7437 322236.1532 933680.8566 552687.423 592298.4583 895416.0333 1307143.903 645891.4978 2410475.453 1390667.766 1141423.531 626381.4953 690613.0814 751838.9416 173908.9603 204154.8002 2319618.355 911480.573 594316.2763 563349.9708 966301.5327 1070762.186 2515347.127 1505466.951 667904.486 1851090.71 1931161.396 2070429.409 2423966.289 2809182.225 3652992.725 3762464.493 134740.2334 91224.28319 233990.9046 462087.482 215521.0985 2263923.494 655.1492_185.4 C09919;C16519 Bergenin;2-Succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate;5-Enolpyruvoyl-6-hydroxy-2-succinylcyclohex-3-ene-1-carboxylate 2M-H;2M-H Multiple NA;NA 655.1492 185.4 4;4 655.1531_283.2 2073060.113 1325427.935 3453368.653 2925544.774 4569365.135 3898525.061 24132115.74 880043.6626 1053145.516 977099.1245 1733683.107 31778189.49 1016581.193 1288511.779 16695524.51 1226311.116 25607357.89 1430941.224 1570047.38 3856687.04 1075248.334 2218784.093 1251806.126 15882510.79 4568442.828 5055324.952 1128726.142 1194275.322 908639.5231 2196353.855 2624213.207 1360124.857 966430.2014 1387029.64 1658306.202 1883756.172 4996927.45 1065322.411 2307060.005 2094828.73 2270579.775 1828118.403 1328821.211 1268691.128 478763.0312 1142605.236 3680401.058 4021350.055 2430084.922 0 0 956367.2764 0 1141481.31 1735066.233 5487436.016 3961133.81 4117044.639 2850880.284 15832526.04 0 6192020.788 4522410.074 3509792.862 4430446.085 3191717.516 37821503.81 5416996.01 2933870.113 3119784.248 2243876.735 3263948.271 4865436.972 5513380.809 4337608.109 5921117.381 5339136.355 2824988.312 5193430.46 2380874.523 7212224.54 2309362.53 5408699.457 2652858.989 6351584.732 2867967.902 5985393.466 3989954.624 3392107.032 2323177.156 2841299.81 2808903.655 787412.7575 4708017.001 4037084.435 5058314.805 2738188.848 0 4530315.049 5382153.344 4719419.216 10546205.85 0 0 0 20755309.2 1238191.03 7077077.702 1739917.146 4169715.119 0 2755457.987 19243106.99 0 0 0 4007583.432 5273431.923 1628535.122 2796013.143 25025153.08 34231294.25 0 0 3429123.835 0 0 1878630.609 3026562.548 0 0 2459463.996 5875786.573 5684963.677 5533417.605 1626112.4 2863739.726 4819539.49 2190388.193 3503816.772 0 1887647.51 21243434.78 25613987.21 5260910.058 732168.4178 3021741.08 1805653.927 1669194.481 3506066.026 689851.077 7679801.923 13050592 1026191.375 1717398.773 760699.8078 939775.6889 1209584.603 16141939.24 8113708.831 846657.8489 995963.8682 1154638.17 1218236.835 580671.22 8964157.384 1536969.131 9578490.894 10044649.05 634648.1096 556105.4657 1387549.578 2295356.965 36403539.72 19345164.96 2369256.157 6883876.534 493350.5323 782378.4446 26481015.44 647319.9969 11890040 640516.0016 821575.7529 612822.6147 105738.9939 940694.7211 6356535.386 6623825.731 2447837.387 2047153.375 655.1531_283.2 C11153 Teniposide;VM-26 M-H Unique InChIKey=NRUKOCRGYNPUPR-PSZSYXFXSA-N 655.1531 283.2 2 655.4178_242.9 1735121.788 1185984.675 897118.8793 939306.0973 724968.4749 829515.0614 3474926.183 2950106.537 2950354.207 3578049.608 3733117.76 3861437.339 5203675.07 3905714.037 3058658.781 4454666.781 2582818.905 3747844.935 4003140.389 3945225.246 4648173.57 3028501.703 4231337.346 5353559.639 1212072.573 1400024.385 5772334.284 7346008.38 5450745.847 6222009.238 6657040.68 7859740.868 5659523.844 8347817.939 7897612.675 4063325.508 6247678.82 10786693.15 7234635.93 8926095.333 3416244.79 4223003.995 2752408.394 3752275.327 1339601.556 1373667.79 1530817.233 1548445.51 1578679.943 1378350.843 2816670.345 3273408.64 282414.6827 419661.0846 5623937.085 3727337.998 2454709.909 3094265.582 2929599.249 3690824.417 3487098.851 1159850.739 801981.1289 3919532.596 4471086.732 4899593.664 4814556.011 12735351.29 4082494.49 4796021.262 5510195.022 4604753.769 1048080.715 1081305.406 4796471.003 5675630.057 3236306.771 6995765.769 5209833.073 6731869.492 5115107.871 6528163.78 4402024.796 5302645.366 3591013.09 4054327.438 4050109.717 7358352.475 5926072.531 6000729.895 4840695.779 5555862.679 1216621.204 1069438.212 2599239.346 0 2666168.682 1160538.955 1724045.218 3541121.187 457624.8127 282020.5602 4716727.35 4085240.438 5079753.577 5561550.748 4975532.476 5279559.783 3558666.856 4660056.175 4027952.926 3157853.585 4218905.038 3011604.291 5423195.012 5943562.68 4053127.296 4207845.089 5966584.087 3480826.734 1007026.238 799396.2348 9444989.088 4258718.175 3617384.055 4033798.16 9824945.029 4737444.394 6036162.306 2462560.862 5367364.4 9456850.505 3920895.065 3157003.822 5414275.759 5269915.721 4897580.432 3694227.996 10174507.29 4158060.558 398479.8577 394290.4538 3079581.874 2325389.887 2622594.56 0 941488.0008 929476.263 684685.531 631786.1502 4282094.875 1863541.386 525734.1981 3684131.061 3160166.8 3850010.869 5905434.098 4322510.108 7276883.675 6471841.439 6495591.98 5127129.005 3842915.149 8223747.981 4260231.648 6701525.238 3519290.147 1263851.116 2112098.326 2825227.205 3042550.549 6352834.963 3565819.698 3123952.437 5316052.627 4622525.682 3612334.73 4833983.835 5543676.931 4997111.649 5004379.259 3299761.84 5294421.685 7073495.678 10020526.14 1383749.565 1597117.679 2638777.416 2349291.893 1982349.258 6940082.898 655.4178_242.9 C07466 Enalkiren;A 64662 M-H Unique NA 655.4178 242.9 3 655.4184_300.2 580757.3355 631348.5091 0 0 521597.2588 775947.2645 0 0 416532.288 217393.2915 213006.4055 288263.7277 221985.8375 0 314723.8643 0 391633.981 212964.878 219103.4335 221052.4575 525399.9913 234128.4785 217972.3035 327492.9773 217078.4735 211640.744 222064.1465 230663.8985 655782.1037 0 379535.6359 383073.7789 227497.13 221163.9885 216115.0355 239909.1066 509322.1253 306932.9097 270620.4726 314532.8378 219885.7325 247182.3516 226112.4845 238269.3636 223628.7445 219474.017 236207.2266 281488.8127 228793.9745 221738.2663 0 0 211834.6839 204502.3271 492812.5832 413285.8495 274787.4179 287364.2694 487601.6554 431797.3315 451287.6247 353944.9155 779263.2322 353626.7012 263444.4862 260717.5101 270888.2851 304499.5079 699874.7942 317598.6606 290520.902 259889.0786 205332.1012 204317.0378 232901.2794 284634.6079 223550.8797 263449.8569 292054.2387 237129.3679 256650.5427 298875.0357 288517.6286 249249.7094 286026.9635 351333.4096 278466.3517 381975.9744 367740.9173 296118.5207 315505.4278 344926.1569 205158.896 216264.8453 198277.6785 0 220653.3837 178884.0717 194261.2524 210320.1425 139833.0434 145253.5325 223247.7323 266334.3976 261177.3277 214311.5307 394652.0304 220216.6833 209830.6392 217527.1805 227893.8657 177211.6019 188504.0569 239224.3472 338393.0236 378479.7525 240757.8478 252905.5508 283115.0978 187253.3344 274774.182 140623.301 362248.0151 269420.7577 757514.3618 261593.5439 655387.2322 234107.3779 288513.4623 323249.5324 194191.4221 1508500.993 318511.4442 273246.2125 230964.3239 541162.1795 271420.9458 257916.7376 619355.4993 234225.6054 301164.4966 146502.1808 293340.0483 505138.0519 362214.137 0 173584.3646 0 0 0 419274.852 403865.0226 343362.298 664495.9107 326469.9674 429223.5917 367725.5137 472429.3559 983086.5274 713273.8731 631613.2991 333675.8358 278667.9272 850754.1832 358336.9385 707442.6502 436831.8643 72950.27454 69558.12959 204184.8881 580205.7139 884593.457 634520.9498 366489.2828 770069.4459 652434.9128 369579.2608 659086.1807 849403.3344 810373.0379 397736.0841 329909.1066 356058.9592 359618.366 597896.0905 0 0 367228.693 208074.0249 122077.6549 566628.4029 655.4184_300.2 C07466 Enalkiren;A 64662 M-H Unique NA 655.4184 300.2 3 655.4395_262.7 138949.732 0 0 0 0 82185.77503 38108.91835 98409.81339 696056.6682 1283878.56 143142.9622 106279.3514 995843.5979 606889.0346 873771.1431 66895.65581 1075904.256 201247.62 1549132.631 634071.0979 625723.6773 1051127.585 1598128.594 752636.5518 69653.01312 83921.52554 463665.7488 0 264884.9953 594619.3356 1217814.452 0 644211.1092 0 0 316582.4865 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326702.3766 0 0 0 0 327793.8775 0 564597.5913 0 0 0 890949.3293 0 384928.3995 0 0 129421.6707 141067.1563 829051.2558 686387.7366 0 0 0 0 0 784700.0774 69563.31317 0 0 0 606095.2277 0 787033.3888 0 0 0 291668.9914 381092.4599 0 0 0 0 0 0 0 0 0 0 547905.5054 587874.2359 594684.602 0 0 593885.1041 0 0 639522.7211 0 0 0 0 725848.4625 543619.9505 0 625347.424 488917.2501 0 545300.5905 83768.50716 0 0 0 0 368359.9583 0 0 386316.0534 604622.0983 0 0 0 0 0 1086825.591 280934.8431 0 0 0 0 0 0 0 148671.5237 0 0 0 694458.2504 903664.2438 0 491596.3461 662551.384 2044431.133 278176.6554 399008.393 216190.6198 312651.7792 280682.1317 386173.192 363968.8803 0 0 265993.2882 429641.701 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140760.1507 0 0 0 0 655.4395_262.7 - - - - - 655.4395 262.7 4 655.4696_225.5 391582.6498 2201853.693 1766473.859 2956957.377 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 0 1744514.563 1663957.763 772165.5201 1158654.374 1175791.343 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 1101696.285 0 985880.5808 769924.3979 1535338.579 1662168.735 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 2042535.87 1819153.595 1283488.63 0 803113.4961 584743.8927 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2885183.656 1931538.934 2843774.456 0 655.4696_225.5 C06429 (4Z7Z10Z13Z16Z19Z)-Docosahexaenoic acid;4710131619-Docosahexaenoic acid;Docosahexaenoic acid;Docosahexaenoate 2M-H Unique InChIKey=MBMBGCFOFBJSGT-KUBAVDMBSA-N 655.4696 225.5 1 655.5124_31.8 1044335.37 387933.1053 170065.6443 1087907.218 0 0 1088634.951 0 0 0 0 0 885582.1326 1010735.951 959951.7069 458728.5282 1025083.552 671175.2672 2380243.42 0 1044834.319 2705183.689 0 659550.776 0 0 2724839.571 906037.5031 689581.7567 0 0 150211.2139 0 0 0 0 0 0 1356879.944 281101.8987 0 627088.1684 421281.7267 2525094.78 0 0 0 639588.9203 0 397763.8723 654531.1593 0 1409011.265 688914.3228 1940627.405 740767.7965 530545.7403 767665.2852 0 0 771082.3204 529807.9745 3667324.768 0 1424051.263 561485.6698 381484.2705 514098.1588 1250914.336 1038363.82 447466.5333 816603.001 778829.0011 0 471430.3312 0 445483.2799 409447.3586 494786.6563 1264954.162 0 582936.0766 446481.9116 1000710.446 566163.8838 1314742.704 534981.1612 923746.3175 919609.7295 0 2717757.312 861215.5545 3113755.823 444421.7434 651998.4344 0 404599.6239 360792.3912 901231.5383 0 358075.4677 1258993.625 3087030.255 813797.0169 439318.8475 558675.509 498773.3095 668146.2618 2067993.871 430395.6365 790572.3519 709572.5511 512365.604 960681.8508 619693.5247 1245210.036 1021584.509 0 561191.8014 0 359438.5977 779959.2331 1036889.326 556250.0919 736256.2883 1314436.917 979327.8928 998085.9729 517999.2524 0 0 431176.9984 511432.3683 669491.5487 1070387.884 584041.3463 720994.2115 0 3005200.127 2591893.707 1250908.625 1816693.899 0 499417.1136 295639.5477 0 615422.428 1110234.774 363397.6403 362414.939 346359.327 476610.0535 401949.6136 438048.9094 543401.1384 0 860563.4151 789075.6618 412754.0298 641830.2342 245517.9052 0 3303602.391 1372744.019 0 392448.0613 489303.8568 356873.7424 346913.8543 1585181.145 2827993.48 907753.0521 692793.3465 823698.8676 790861.7245 410880.7426 1029279.909 1011446.59 2745166.552 1559858.753 463436.7197 384968.9744 3764495.643 1575050.884 1965841.988 831381.9537 913060.4953 0 333687.7375 0 1760959.149 655.5124_31.8 - - - - - 655.5124 31.8 4 655.7309_26.3 0 0 481011.8055 0 0 0 712291.2306 0 0 0 0 0 0 1661791.849 0 0 0 0 0 0 0 2638436.413 0 1502040.553 0 0 1646169.829 0 0 817630.0359 0 1125824.613 0 0 1924830.968 0 0 0 542984.0976 346254.1364 1527971.1 0 0 0 0 0 0 0 0 0 253232.6771 0 2583975.399 0 2551653.234 0 2063680.525 836097.8061 0 0 998647.1298 1083434.386 1840325.485 0 2391136.409 1822200.405 1330616.747 1138021.539 294579.3769 1559153.86 1335880.692 0 771117.5654 440978.7907 2130659.013 1543251.579 1290750.325 0 1408980.67 571510.7235 1646105.121 955219.0285 0 1200911.037 1692433.338 1928032.821 1614809.005 692679.8295 1477623.694 0 1081103.524 0 0 2774802.771 0 211459.0372 0 0 782127.3718 717111.8441 1082982.33 674618.698 1120432.445 1472001.485 0 597409.4163 1848104.448 1998277.526 1903378.182 2147416.922 0 2266626.035 682019.5854 0 1439912.074 0 1155260.512 1090686.863 1049623.394 1656978.664 1390889.231 973672.2397 1671692.472 0 0 0 708130.0413 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55607.04366 83851.5517 45661.27028 87174.61151 47082.73807 0 0 0 0 922552.0586 81062.02993 22806.1567 24688.54376 58715.84804 0 34859.37538 67841.20915 83493.55907 0 0 59007.22343 0 0 696922.1787 0 656.7457_46.3 - - - - - 656.7457 46.3 4 656.773_26.5 3311304.629 542567.9196 457033.0441 267930.0236 299327.4196 269271.5158 455066.6585 800177.3868 1197617.904 952309.5968 1694851.638 1593990.512 0 829169.4719 604682.4199 0 0 1482986.204 230432.3321 771339.3944 1251021.909 269487.3137 178182.3169 500140.1163 349728.4937 299756.4585 433330.734 681448.5043 1000248.087 520178.6355 410011.9509 563078.4327 258421.281 642470.5691 1450702.775 484309.1441 710982.8114 302801.322 434314.6086 574609.8114 1109216.462 573859.1212 322511.883 651647.9443 378128.754 1099092.031 510977.3964 408452.9562 0 1223133.527 1069879.121 0 526716.1586 639563.0178 663621.6543 1994054.27 440487.3654 438321.8856 431029.0215 1375824.006 656581.7136 707111.351 519516.0095 524385.8523 758318.4112 550627.0196 468620.1304 390085.6107 776086.9968 629973.9494 443057.0965 430150.8939 601018.8278 544651.3469 398027.8346 2085312.049 375673.5898 459585.9307 398934.3806 470590.2339 457167.5274 509637.0737 437691.7083 757744.0049 456395.9687 1788006.881 346101.4344 504241.491 525285.6489 1019470.795 577940.2699 733745.7574 522909.8732 393388.1805 0 2862915.549 0 0 0 373360.7932 802003.2751 335682.2094 556674.3469 275511.954 1018794.192 347647.9886 1222184.731 898447.3365 1826870.482 1637886.634 873288.2368 600414.4979 217944.8309 489570.3015 178330.1834 1433295.414 2446848.259 1302450.161 124001.1131 337127.172 510282.8418 574073.1177 1132472.478 810502.5822 489818.1785 726330.5508 374622.1744 399273.253 0 0 408044.9711 1668584.475 1046378.13 195605.8616 0 287419.3594 841828.1528 690184.4903 624554.5944 722508.7601 293077.3862 168653.2487 0 0 0 0 700238.8129 339763.7414 561203.8575 678151.6514 628894.9696 626188.4223 487455.8502 724319.8837 946870.7603 968879.1939 499074.8558 610971.1489 746462.2996 696826.8806 430714.0961 456318.4239 784983.9159 804319.166 397797.9761 839011.606 1007246.388 669614.7655 601310.7109 506238.9509 0 486705.4968 554836.2711 740448.131 3908694.508 583106.7934 519172.9872 504585.0084 0 1323441.507 440857.7142 443710.1123 480090.5179 501522.9334 696817.6495 573643.6364 513318.9115 0 0 0 0 656.773_26.5 - - - - - 656.773 26.5 4 656.8805_26.9 2024200.097 0 1297357.047 406727.6609 2856993.802 2819957.553 2658450.315 968854.7661 2617243.695 1778387.871 376924.1096 1348970.964 291731.0423 1959459.064 1632293.481 1266254.538 1595220.597 2132478.486 2452759.244 2773701.009 1045560.866 1653986.362 2293733.385 3355631.932 2324946.273 2513399.702 3854823.375 799212.066 997443.209 1415481.208 1565127.915 1978331.061 1630289.934 2188895.83 823236.6285 2667509.86 1236071.216 1965267.897 2896578.699 2043510.45 1985134.089 1277280.679 562790.6768 1922393.76 2977114.088 3412928.513 231367.2407 34040.44146 0 0 936555.48 0 4365746.601 3945737.23 3272283.053 2256995.957 1806232.406 2619628.818 2007072.232 2666108.845 3526857.002 3271400.755 2950957.034 2766220.377 2268674.589 2764377.496 1580829.296 2228879.15 2941614.974 1927864.317 1623834.438 1344891.156 3753662.902 3476645.723 1169277.218 931991.6517 1514260.244 2004965.226 1311916.069 2137766.562 1187970.683 1098976.209 1252820.806 827448.3541 1217499.625 895584.7013 1107461.008 885142.5904 1570489.274 693644.824 1382637.069 1200565.995 1941845.317 1679575.771 0 1018393.891 0 0 710663.6484 484865.466 4050185.445 4148606.169 1664705.414 3813590.898 1358064.024 1779598.114 2142764.569 1169248.82 1127503.994 2609192.982 674506.6921 1588916.108 1189180.312 695468.5181 1891757.88 1316888.263 1450923.2 1323366.917 1482508.832 1471306.769 4851698.068 4888788.425 1402317.418 1660470.849 0 909064.8036 2277366.065 812983.8487 881273.776 0 1741320.742 1538007.742 968001.503 2202334.678 820304.4019 1833380.636 1334539.733 1230317.217 1466601.744 1735565.327 2718055.345 2178982.527 1354777.066 336264.2112 0 0 685459.6751 638639.4306 3726863.816 2991959.246 1155320.553 2642387.735 2759192.88 2705449.885 1574314.062 1126121.909 1296327.624 1103982.814 1470360.845 1485209.346 1138466.625 1796848.236 1040964.075 1533866.804 1486116.957 1664669.1 1492261.756 3831985.676 4579418.313 622424.657 3561704.512 2128160.134 3376971.586 1201951.736 700801.965 704824.8145 1167587.303 2752955.265 252804.0142 973270.479 1999984.713 1183519.626 1806359.593 3084870.333 1480428.535 2678795.865 3008768.622 562282.6862 670226.1957 0 1679985.116 656.8805_26.9 - - - - - 656.8805 26.9 4 657.1515_185.6 0 18596.15593 5349.849298 0 0 0 13547.19425 0 99900.86069 12553.29126 89484.74095 89947.49759 122955.5606 0 63126.85948 71698.91446 143879.5324 48891.9736 28960.26674 62431.49595 94039.82252 84716.29989 54607.63247 57636.02663 4744.170466 77532.51485 75263.3692 60486.27996 0 104222.1068 81358.24281 110968.3207 117743.6103 71433.13653 84950.54485 365908.943 78512.90371 446272.1632 344399.3588 162524.1206 356758.2374 414211.7275 0 10096.38108 0 206230.6668 3954.822292 5709.407118 17616.38135 0 0 0 0 0 0 0 0 0 0 52423.95132 0 0 0 67437.00449 0 196941.0192 62228.04057 197438.4613 224426.3554 119055.8065 17550.14792 127810.2266 0 0 9028.871062 100890.9451 0 218461.2515 113488.0262 0 115980.1374 266514.6438 94493.5113 239273.3028 0 179260.6475 199814.526 215165.7417 99384.96646 280198.326 135084.2226 178418.9167 0 0 0 0 0 0 0 0 0 1498.684128 66575.00623 64465.06477 305029.3142 201942.4505 97295.09059 259369.7867 126129.3139 57862.08633 191902.3021 54017.98631 102828.5331 94965.10214 0 53470.33371 135026.2039 86656.64744 73104.48628 99578.02216 309468.3478 450402.6226 282695.8886 30125.40899 66589.79554 0 222563.6774 42776.31861 64661.8074 0 105287.1437 38687.74683 78077.05541 69941.14265 39683.33624 155593.2033 97463.15093 61617.22641 83190.12298 0 0 0 58305.09337 3460.284333 0 0 0 26114.3113 0 29638.92766 509290.1057 25487.59013 85121.58202 44562.55299 0 0 36319.23697 27903.82571 104355.756 124945.0649 0 100935.7082 0 43752.578 0 110834.8657 44809.99742 449224.9554 236524.4408 108907.7671 51404.71926 39406.59798 39578.80826 49627.05364 98067.14741 122905.2302 93016.7963 0 115631.2153 151323.7222 91019.06505 104822.1157 135116.86 189253.6973 189170.1805 0 0 25960.04678 0 25623.56377 80193.86027 657.1515_185.6 - - - - - 657.1515 185.6 4 657.153_283.4 1270211.65 621735.9398 2707178.274 1450894.942 2298706.866 1839485.907 12919245.11 0 0 293079.5621 675407.1731 17079941.05 0 0 8495704.287 287196.2802 20202250.96 437322.3333 609047.7255 2627033.987 0 871466.4893 287953.9756 11678200.54 1926379.904 2187483.353 307368.2671 291979.7528 839545.2035 875346.1885 1316463.518 328006.0383 0 0 328662.5933 287044.6921 2297191.965 0 753459.8395 536272.846 529300.1627 297651.693 0 297876.6262 0 274960.2587 1499934.535 1688155.475 751794.33 0 0 0 0 0 0 2668833.463 0 3207080.881 0 14244468.91 0 3101315.316 871231.9424 3512730.443 6322421.731 1347648.299 18714286.93 2328627.935 0 2703083.18 0 891545.8217 2488713.268 3219630.005 2349196.114 3352753.616 2891385.4 0 3227033.21 3046709.407 3537864.721 1270681.956 4813862.313 1143536.293 4963450.103 1317558.302 3632999.937 2334856.832 4261531.588 0 367207.8475 191891.7127 0 2438991.857 2255980.931 2543103.421 1096114.898 0 2044725.775 2338593.929 2233643.146 5485774.854 0 0 437434.2942 11908087.74 0 2825640.11 0 1324810.901 0 0 10814427.64 0 0 0 0 3247247.313 0 0 13699826.52 18378046.2 0 0 0 0 0 869736.7456 1000877.473 0 0 1841272.051 0 3260437.788 2410176.023 0 43940.34741 2326331.987 0 824796.166 0 885455.57 11149799 13937931.51 2077414.349 0 1261260.655 549887.3276 1034519.539 1547581.949 0 5702468.269 10256782.12 0 571398.8592 0 0 0 8658577.528 6495307.415 0 0 0 0 0 4000179.551 0 4578549.646 4951425.781 0 0 0 718167.8833 28899464.75 14137064.53 1182187.769 4729828.139 0 0 13726373.64 0 8093969.217 0 0 0 0 0 2629079.455 2972286.373 615748.2785 1210061.755 657.153_283.4 C10481 Orobanchoside;Crenatoside M+Cl Unique NA 657.153 283.4 4 657.3197_203.3 743759.0786 585371.7389 612092.1818 612518.6896 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1007802.583 883522.5289 539354.018 435471.4648 777655.5202 581422.5043 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 0 0 0 0 0 0 988294.3701 830162.6533 482940.3908 405602.6503 587443.517 553630.8605 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1049636.213 931383.6113 584458.7243 345996.9378 525381.034 503735.0686 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1012117.438 924087.7494 565199.7924 495245.4458 657.3197_203.3 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 2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H Multiple InChIKey=BHLYRWXGMIUIHG-HNNXBMFYSA-N;NA;NA;NA;NA;NA;NA 657.3197 203.3 4;4;4;4;4;4;4 657.3322_19.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 517132.1197 0 0 0 0 0 0 46049.75874 0 24178.54068 0 0 565434.5815 0 0 0 0 0 565303.6319 108426.4604 0 0 35749.84672 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 719119.4561 131744.3228 65338.62156 28103.0711 493022.0638 116817.5437 1128918.518 147152.322 86106.74229 24493.09895 0 220709.1791 12823.09884 3647.982985 78583.59195 0 118890.5956 305759.8128 69622.89885 116117.4243 13861.34074 205580.6607 73393.57617 0 227200.5038 0 62370.72398 95383.47395 8082.818784 12037.92654 393421.8681 815995.1248 70035.03224 207560.4528 302581.0736 728012.7038 25730.39441 399856.3416 221127.1319 0 0 0 0 0 0 0 107160.479 0 187931.7731 92475.72225 97668.72849 128622.4457 110447.2446 216727.4578 108636.9094 0 92774.66492 93433.81426 97779.3886 85216.73991 85365.89049 177146.7428 129520.2359 96002.41179 87576.52662 97972.16172 99090.95145 114057.4905 86475.69911 134668.3366 115563.9114 114049.9528 114018.5189 95396.18685 0 0 186268.0225 186881.4644 92632.89168 98175.51971 1586776.579 117956.415 101473.5117 91292.78173 89234.98485 96345.6185 296511.4713 139625.9095 0 0 0 0 0 0 0 0 0 232147.5206 249589.8876 0 0 0 0 0 0 0 306674.997 0 0 570201.1905 0 0 0 0 195714.2706 350507.8083 0 0 0 0 422012.9445 444003.6192 166538.8087 0 0 0 0 0 0 0 675396.8374 0 0 0 0 0 0 657.3322_19.8 C11606 NAc-FnorLRF-amide;N-Acetyl-phenylalanyl-norleucyl-arginyl-phenylalanyl-amide M+Cl Unique NA 657.3322 19.8 4 657.4239_243.4 0 0 0 0 0 0 225613.6498 22713.83863 46459.61009 63928.00757 52176.31011 51234.78421 160267.8673 67920.62629 95076.06526 68864.82546 11613.70631 60065.66624 70711.87721 74022.09906 92365.01246 34809.85334 123728.1793 119868.6895 112640.3441 0 155246.7523 183336.7667 158481.4097 127647.194 191588.6183 171468.5146 320645.2109 365248.1959 204649.8619 125682.1619 156796.5364 278176.9217 163483.2772 216374.1138 44966.14292 100116.0714 0 0 0 0 0 0 0 0 0 0 822351.5672 0 87355.60181 0 137389.728 0 230504.92 0 0 47456.68268 0 443472.5995 0 86262.30441 116717.8817 207337.3123 0 0 96291.99218 78302.22263 86429.75899 171676.88 87066.69807 97396.8865 0 124548.7405 94188.74236 110490.9674 0 109797.9553 85227.75631 115149.365 72035.42006 84509.2564 81919.70016 256400.2275 108444.3004 101268.477 86588.54772 87654.57321 65656.21648 291475.4609 0 0 0 0 0 0 0 0 109279.2719 104701.4214 108181.2988 154816.4416 133660.9747 107635.0469 74549.54852 81068.33653 86108.34757 61825.77677 114812.2086 34893.30327 121646.1682 177294.1251 0 77760.06016 144968.1834 0 0 0 254062.6816 79253.87787 34775.02845 102097.3245 297969.2997 108241.4617 139969.8762 0 111125.1793 382328.638 118931.3169 208957.591 131703.6292 120082.6162 204575.27 41226.47503 352334.0091 144351.1718 0 324322.0216 0 0 0 0 0 0 0 0 0 0 0 183419.3098 0 0 0 65918.42246 49658.05128 0 54257.52927 0 448764.0059 75227.98037 348600.141 76067.53127 0 489116.8744 0 0 0 70135.98023 0 149954.6115 44191.00144 0 0 0 0 60140.31308 49253.36404 0 0 151169.8857 93817.99752 0 0 0 0 0 0 657.4239_243.4 - - - - - 657.4239 243.4 4 657.44_201.2 0 0 0 0 0 0 515499.9459 572362.8808 737196.8808 467885.5193 616726.9331 812184.5251 1097203.259 788369.8324 723568.1126 523743.5573 528348.1989 602158.4218 895571.0195 596914.8746 551063.9207 592447.1889 0 890219.4368 0 0 519369.2809 1168312.26 182654.0386 377716.719 854572.3578 535321.977 0 518028.3103 742992.9052 277857.9606 602551.0064 457654.3862 400840.649 658298.6819 595222.5392 528396.898 401669.3648 348105.6695 0 0 0 0 0 0 0 0 0 0 957516.0877 544042.3017 0 676821.0814 787246.9386 592749.8831 520754.044 532426.2102 695052.8534 0 501324.9522 748166.7263 648964.8917 558557.9324 861223.3272 0 1252411.389 683131.4158 0 0 519885.4536 791164.9034 656364.937 463490.1887 480316.2335 220342.5347 592763.0504 267605.568 759894.2861 601221.0234 705563.1153 683753.4591 514300.2311 461471.4992 500692.4658 312656.034 358706.3099 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8147793.411 13020387.34 13296825.41 11551871.9 9940006.683 11009610.28 11808346.03 13717732.28 13260236.95 11674713.21 12688639.58 12458339.4 9450160.811 12714243.14 14330145.31 13055866.55 13740047.22 14359622.41 13152621.93 9888466.093 10098935.46 2326248.037 1952280.392 1906465.869 2250376.408 3708076.51 3798702.128 9494566.414 9128609.173 12607148.29 11932865.4 10821467.66 14145563.91 13726734.51 17174927.38 17318379.92 9659981.551 9395335.074 9264549.818 13794623.36 9972217.056 12038346.25 10972215.04 13028165.64 12097943.73 11639350.05 12380804.69 9259202.514 8761233.12 12494477.57 11349265.8 6832697.875 12847213.66 12407042.06 12328826.75 11674402.2 6247360.097 13643620.19 9745842.707 10999140.52 12054788.56 13320909.49 12249821.61 12317769.01 12318989.11 14025083.23 13345253.43 10003525.83 9472560.051 3093877.836 3587736.876 2843378.962 2605377.611 3555455.466 3765103.774 10025450.46 8213585.472 13397150.9 11463154.21 9564773.016 10798296.84 12497827.01 13485647.16 13169054.04 9705893.034 10009717.27 11490396.57 16856251.54 14991889.58 12122086.43 11397826.12 11233119.57 11746197.18 9783355.737 8494937.29 8477356.211 12760938.89 11185396.37 10483784.81 8169935.698 9895092.767 11745153.75 14364505.18 11632515.83 9763338.21 17102556.26 10423184 10930302.26 12388607.88 13520209.23 12526638.35 15688587.14 11278950.31 10551946.98 4114289.29 4029486.122 1906300.845 8602881.727 658.6595_24.4 - - - - - 658.6595 24.4 4 658.7467_27.3 0 0 1480892.801 1579331.515 0 0 0 0 0 0 0 0 514698.5116 0 0 0 0 0 0 0 0 0 0 0 0 0 0 620075.1005 0 0 0 0 1020094.702 0 0 0 0 0 405611.2441 0 0 0 0 0 0 0 1796795.931 1783876.805 2647056.992 2451987.676 1573073.658 2389186.486 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1130289.007 0 0 0 989982.418 0 0 0 555754.287 0 0 0 907927.9198 0 827091.0592 781747.8664 1155345.487 0 812334.8422 640137.8404 0 0 0 0 0 0 0 0 2228393.378 1888032.505 2233337.386 2977130.065 1522857.486 2247221.652 0 0 0 1445308.031 1546987.622 0 0 0 0 0 0 0 0 0 0 0 0 502545.8691 861722.4156 0 0 0 0 1759821.302 0 0 0 815819.5525 0 0 627124.441 652267.8348 750125.4478 472252.7048 0 0 0 0 0 0 0 0 2505039.046 1750958.84 1630204.776 2051076.561 2108366.445 1875682.328 0 0 1219256.197 0 648741.1973 0 0 0 1356364.165 0 0 889512.4769 1391534.339 0 0 0 625808.6767 0 0 0 0 1039423.73 0 0 1024139.174 285634.3285 0 948039.395 669784.8051 923595.3649 535448.506 354201.0129 0 934524.5219 1009924.275 0 1882673.107 1248176.372 932797.4888 2816920.885 2338843.765 2653105.413 1093065.823 658.7467_27.3 - - - - - 658.7467 27.3 4 658.7721_26.3 0 0 0 0 458372.3916 0 617550.1701 0 208973.3145 671729.2296 0 0 0 984331.5185 0 0 0 2446181.551 0 768288.2111 0 1713710.725 1075683.036 1007028.613 1377083.472 412483.8796 587422.9967 0 454099.7285 689551.9108 882537.3625 186138.0617 0 0 0 1656314.757 1243300.683 1030772.926 587398.8321 731473.4939 1181606.312 683473.9969 0 0 0 0 0 0 0 0 0 0 1470096.423 499622.3031 366187.0284 403559.6277 2006415.01 2984414.226 1238449.334 826650.2489 548168.9439 1221078.039 318859.6852 0 318086.4389 813909.6784 920373.7327 729415.935 634560.1074 644206.7199 622990.7863 960254.1789 1935071.122 247551.7853 478414.5397 499369.4176 620531.9602 1050052.295 382548.7259 566255.3211 455330.9487 238252.2097 415397.7856 1846625.166 414655.2746 0 896988.8188 1238313.165 1154096.039 685046.5751 1256749.108 0 1409855.963 960915.572 0 0 0 0 0 0 487608.4441 458039.9255 585371.427 890728.6367 1112777.031 650694.932 1973655.175 509621.7551 535991.0268 702909.068 0 741937.0922 1700414.403 0 716682.3915 301477.5398 585125.6212 0 1465215.644 287597.9574 497385.2507 852429.5029 530985.7059 351305.605 0 0 2214049.471 1223792.374 1594125.943 0 498682.8233 0 0 957830.5032 687765.2008 694083.3445 612062.0992 1123798.773 1194256.815 1220700.37 1115747.362 237269.0978 0 0 0 0 0 0 538082.4902 277915.9329 0 383303.7838 519830.1707 347520.0787 1088572.126 1407424.847 0 0 504070.3483 338767.5737 807787.0876 1103512.584 0 781760.8372 599771.6529 1586286.798 531079.1865 414515.7128 727925.1145 2821413.872 0 443688.3084 455691.5145 0 0 2263193.118 700883.5934 2568328.216 1001708.57 186874.1322 789816.1081 914487.604 1257516.84 896396.5963 1257466 1240379.942 859808.6256 0 0 0 439737.3152 658.7721_26.3 C06509 Adenosyl cobinamide phosphate;Adenosylcobinamide phosphate M-2H Unique InChIKey=QYLVQAVCDRLDAQ-VUCSARQQSA-M 658.7721 26.3 4 658.8402_42.5 0 0 0 0 132191.8568 224038.0041 0 0 261797.9905 196799.9236 114802.6267 189379.2708 0 105442.7676 194429.672 230854.1994 0 529295.5575 115441.1701 0 318013.955 268128.603 0 0 109817.2729 126744.3543 0 212974.9838 0 980144.4176 230478.1178 0 179323.9164 0 760441.0297 388109.4333 186189.6783 0 196461.1945 0 244915.2208 0 0 0 138828.6748 105535.2257 0 0 0 0 0 0 0 0 0 0 0 88988.71576 0 0 0 1206660.253 361617.166 0 0 1219076.488 0 0 151898.8426 0 55868.0162 0 0 0 0 89034.60599 276882.8203 0 0 0 0 0 0 0 0 0 140295.288 0 240647.6065 320883.2457 0 0 0 0 0 0 0 0 0 0 0 0 263982.1201 0 1577611.737 133987.3942 281290.0134 94256.92322 0 0 0 0 94445.92271 0 1010128.341 73479.77436 0 0 97417.63808 0 0 0 278180.1127 0 0 0 198962.0918 242390.1166 136203.4771 0 142976.7509 58008.8684 589168.3533 81571.65771 0 289713.834 0 195196.1765 0 226862.9129 0 0 0 0 0 0 0 0 0 0 0 0 472650.6077 0 0 116147.6469 0 0 0 311041.6146 0 0 0 60023.22767 0 0 0 0 0 227236.9431 0 0 182650.0499 0 0 0 0 404188.5622 222713.7633 0 0 0 158061.1063 0 0 598269.5637 0 0 0 0 0 658.8402_42.5 - - - - - 658.8402 42.5 4 659.0127_43.3 0 0 0 0 0 0 0 0 89656.57179 0 0 0 0 0 0 317741.7938 0 0 0 0 0 0 0 0 0 0 56892.42213 0 0 0 95105.37826 0 0 0 0 0 676407.0322 0 69358.87336 0 127325.6357 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137922.5356 0 957025.8508 76225.2997 140947.02 100415.2643 118168.5208 0 89221.95309 0 242289.7082 61094.60273 0 37036.74137 0 0 0 0 270069.5117 0 0 0 112305.7378 0 0 0 0 0 0 192174.1138 179183.0755 87798.37078 122752.8283 0 0 0 0 0 0 0 0 0 0 0 0 85587.16944 0 157714.595 152155.5201 267697.1721 81188.04174 0 0 0 0 110257.3607 0 84664.22952 89247.01959 0 0 277409.3548 0 577376.032 0 208647.5299 0 0 0 74545.50506 65583.80476 142283.5462 0 0 66922.05546 94181.54501 91500.6591 0 156826.0004 0 94672.61042 0 126370.6883 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 82630.88378 0 0 0 0 0 0 0 0 0 0 0 0 0 72811.32323 0 77668.32119 74080.14861 0 0 0 0 122861.8269 0 0 0 104144.5458 54007.83671 0 101656.4318 0 0 0 0 0 0 659.0127_43.3 C00113;C07017 PQQ;Pyrrolo-quinoline quinone;Pyrroloquinoline-quinone;Pyrroloquinoline quinone;45-Dioxo-45-dihydro-1H-pyrrolo23-fquinoline-279-tricarboxylate;Methoxatin;Furosemide 2M-H;2M-H Multiple InChIKey=MMXZSJMASHPLLR-UHFFFAOYSA-N;InChIKey=ZZUFCTLCJUWOSV-UHFFFAOYSA-N 659.0127 43.3 4;4 659.0667_30.8 0 3758709.61 3976044.795 3569443.574 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 4770661.911 3437158.93 3902826.342 1287422.862 2918992.228 2529768.995 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2204012.183 2064469.662 1242460.942 1445241.296 2752162.813 2043244.888 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 2489721.072 1896254.473 1534200.491 1266248.385 2832959.074 3074133.643 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 2572525.303 3436211.681 956092.4048 0 659.0667_30.8 C00943;C07497;C13835 35-Cyclic IMP;Inosine 35-cyclic monophosphate;Malathion;NS 1608 2M-H;2M-H;2M-H Multiple NA;InChIKey=JXSJBGJIGXNWCI-UHFFFAOYSA-N;NA 659.0667 30.8 2;2;2 659.3283_19.9 0 0 0 0 97531.10405 97870.7695 90686.66529 177639.9939 250955.8315 101254.5774 115025.6735 206489.4612 283277.3633 94141.38669 68483.54131 288437.4776 61826.92059 95071.9981 142900.8508 166530.21 108388.0658 59518.89126 129098.152 116683.1484 178321.5087 187802.7226 136945.9142 211912.5465 183708.238 818544.5137 133302.8609 106831.0517 249934.5228 98490.74888 99946.27445 366113.7256 351171.2719 143001.5686 125076.6363 68731.48167 172696.8595 245005.0058 156325.8581 144284.949 1030888.351 0 0 0 0 0 0 0 83233.04743 122695.9665 1009427.727 677752.306 207765.9396 158277.5114 149898.8406 110920.22 242612.5134 171150.4049 166415.2905 226425.8224 134930.5808 223390.9226 138275.1186 120877.8212 718899.5106 165216.9802 0 174407.4727 54011.65755 165032.8182 150896.2216 158960.5036 222374.818 150166.5601 210314.5847 63522.96635 223541.8292 205107.7474 288110.2999 189051.2833 287558.6523 64378.10385 229531.1452 270196.5665 111092.0859 293327.1976 247343.1564 437641.4322 730666.035 266006.9516 0 0 0 0 0 0 190232.2771 97581.76533 254421.3829 133248.7252 188453.6358 220655.7542 262633.1397 274467.5168 242155.2921 0 105120.5423 126800.6062 96055.03775 1218520.927 213863.5225 162758.6825 265879.2205 210223.9628 225558.0283 211046.7356 151717.0712 164446.3348 141217.0381 200546.7024 3326.120589 133373.5931 184877.236 284727.4939 53819.2048 1155577.838 341372.4989 226568.1029 17584.28964 242466.4938 26930.98892 235179.6305 178208.9042 196983.1281 232257.819 238997.7804 218252.7736 210646.9648 12828.17874 0 0 0 0 0 370252.2119 87672.13061 410950.0149 139290.8903 88348.40328 68785.75024 129146.2789 722120.9243 148693.035 149765.6895 113953.2074 64419.55664 659804.8078 133044.6847 128115.582 152932.8347 124954.6914 109981.3107 384730.4411 53590.33323 120222.6069 139779.266 77608.82835 128635.7517 128326.6729 379428.6718 101666.9356 103447.9173 157935.4282 130001.3274 597518.1399 68630.42904 40875.36451 266934.1653 149903.5501 61989.92652 301499.1263 80731.40993 829937.5523 163061.0278 0 0 0 659.3283_19.9 - - - - - 659.3283 19.9 4 659.4211_173.4 0 0 0 0 0 0 0 90583.64674 0 258056.8048 0 82559.04935 201080.9588 328547.6355 140654.3465 0 45745.36991 0 13207.80447 0 80785.13664 41056.582 0 100619.6422 0 0 0 51109.78659 0 347486.4081 0 96927.08839 0 0 69299.79181 365586.5819 21475.91044 111679.5784 159125.032 0 10776.67672 30995.97751 53421.82746 176822.1689 0 0 0 0 0 0 0 0 27491.29211 0 140056.2414 0 0 56043.54586 43893.83147 0 128883.4682 79175.69424 94621.28862 548716.8642 58474.83849 162211.8235 79822.57255 0 41376.80497 57472.52704 111855.2966 111963.5262 0 0 42218.1467 76837.88403 55604.12853 33950.20206 35232.46084 114112.8719 144787.1014 50528.83329 81074.33707 50183.89818 91211.18013 34056.3071 75292.42476 71161.20193 73643.23501 0 246554.7069 55029.73658 0 0 0 0 0 0 0 0 0 0 88750.50258 49599.96735 0 73639.85022 116233.1795 152325.1365 123347.369 91976.17104 57238.83866 134228.8932 61822.80411 48798.02586 96256.71157 74248.99524 76387.65887 58360.27143 70401.55819 7191.17187 0 0 26016.36944 56114.19262 113251.2608 0 53869.26142 341608.5733 55353.10563 45922.60432 37246.76345 64168.95346 92460.45739 125693.5183 33021.0781 312675.7916 120468.2751 108175.2053 118285.0847 44187.43615 0 0 0 0 0 0 0 0 0 0 36025.71983 0 199547.5443 73889.43629 42648.81422 0 140700.6363 283660.2318 121039.5424 0 46780.13074 0 0 32445.81852 25689.59756 42692.17108 24885.10818 0 0 67851.94599 112522.3072 106664.5474 2014.842807 61151.68785 112472.0744 91005.65444 61317.85731 117506.818 20446.09167 77180.35555 49788.75293 102530.9388 61763.64986 0 0 0 0 0 0 0 0 659.4211_173.4 C09153 12-O-Palmitoyl-16-hydroxyphorbol 13-acetate;Croton factor F1 M-H Unique NA 659.4211 173.4 3 659.5076_32.4 1924167.514 335426.1659 318224.9418 368150.2162 0 0 0 685474.4999 501655.2736 0 1178659.314 0 0 0 0 0 0 0 0 0 0 0 0 923835.4506 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1125984.925 0 0 936964.57 0 1031430.402 462143.7045 684734.9051 364252.9268 328953.4002 290407.7016 58358.7683 168682.3692 222271.9145 660775.5956 841206.9111 731002.8549 1609784.406 1900335.369 0 0 985853.7735 0 890749.7069 830187.7979 1601087.529 946594.8507 0 710001.7595 748350.1637 0 0 713184.0312 0 427007.5555 708068.8509 945343.872 0 1201889.619 0 0 0 696783.7911 591901.4933 0 0 0 520715.0493 0 896015.9335 1200540.905 0 339619.978 980287.4736 746278.7287 702092.4238 129411.9361 122657.2569 72325.70839 59198.9105 185309.0404 157876.1801 399696.8559 614636.7502 0 0 840285.3297 1175853.225 0 1215284.879 0 0 1286828.943 0 0 0 925931.5445 576728.0366 1038740.878 0 820914.4647 0 806192.3624 535619.5048 0 0 547785.8809 1752721.03 963808.7708 685746.2885 1132234.799 0 1810300.438 621989.5797 0 654151.8454 1002282.508 805633.2864 1614593.214 858841.371 1605492.31 0 997222.4851 947550.4339 120188.9277 131266.54 57849.85094 0 59978.73387 84474.06733 319606.7065 339198.7429 1208856.893 713083.8493 824021.0011 411868.8491 0 1170018.523 0 0 832799.5202 942408.5029 857427.0536 0 1350626.824 857137.9763 0 1202812.049 894339.0495 662562.0863 529768.0923 1366035.392 1261610.632 992691.4246 0 553607.7138 1399212.298 779302.8171 1301684.631 859147.8566 0 0 0 0 1416670.847 601506.8496 947532.7943 733550.8292 757343.7401 130444.4055 102133.3401 291420.1294 1225462.532 659.5076_32.4 - - - - - 659.5076 32.4 4 659.5085_230.6 11711844.5 4190394.762 4959441.131 4615647.826 0 1545529.551 1076177.616 0 65870.6302 0 0 0 0 0 0 0 0 743336.4669 0 0 0 0 0 350873.0904 0 0 0 0 0 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0 0 6767996.473 5701155.337 5406774.974 6223788.107 5119231.693 4993001.118 0 912726.6613 0 868656.1658 976856.4108 815024.8739 0 0 727908.1699 0 0 0 0 0 0 0 0 0 0 893382.0005 1020072.55 0 0 0 0 0 0 0 0 833813.6632 0 0 0 0 1101505.443 0 0 1290147.229 0 6616909.796 5029106.059 4728202.582 0 660.7406_27.6 - - - - - 660.7406 27.6 4 660.7934_26.1 410845.0111 0 0 0 548623.6249 481157.2015 1059630.676 856172.74 607128.2054 535938.9413 1053310.395 835898.425 433182.4693 704897.4496 986865.6848 1233251.56 2079998.455 1062468.584 1143364.81 900520.8738 1005358.276 666637.1256 517899.7095 553433.2594 441388.9892 477087.1714 455440.9206 1016473.3 633731.3498 416199.4213 418291.9335 472367.9881 929014.1182 819122.4772 526469.6889 390083.2797 789082.7372 572106.2014 587523.1744 479573.7533 434788.8062 559576.4982 947283.8903 563512.2303 520955.7481 491810.8687 0 0 0 0 0 0 622911.8382 914013.7657 710123.327 1373774.395 876352.3288 976844.7735 820678.3007 790968.7409 852286.177 862355.058 779511.6933 0 1283798.551 706461.3548 716752.9159 784394.6859 541004.3834 562518.8785 547788.9592 450305.5094 533788.6031 586105.5511 309101.0733 816886.3864 642143.272 599250.0314 493502.9162 443782.2698 1514381.206 476279.4148 581053.0531 448269.2656 767464.8247 501086.7448 481343.1649 365530.9798 497902.7999 611868.9358 497560.8852 1211784.483 614514.2379 539967.7502 0 0 0 0 0 0 631218.8885 439724.0326 707859.2742 578231.3665 560282.0452 332732.4533 601359.4763 761526.591 561363.4733 581472.8447 1367708.963 1420542.497 416066.6089 1195244.156 353823.283 746140.0052 897686.9137 586482.2105 424238.5293 595180.6387 581777.3142 1082645.847 619213.3879 722771.2663 1901888.148 1362789.746 332645.8128 652632.4278 754855.6213 1481291.186 515646.7401 842955.0058 631329.7322 437777.6024 565208.2782 585453.0473 598796.3899 451566.7754 643072.1544 487654.8346 429679.6947 546755.2491 0 0 0 0 0 0 592555.8402 566071.9607 741759.431 398167.8785 390368.4768 424639.5571 527653.7309 440941.4351 503125.421 913382.8701 1603847.626 581911.3498 487031.3389 787546.9821 439144.4768 771106.3192 596857.4069 664094.8377 1099112.413 739633.0493 621232.0622 587543.1919 1590773.257 505057.7326 605903.5843 1242697.888 775951.9682 386040.6019 1404403.55 693186.6516 272090.4515 1059471.428 551009.6141 552068.4202 549394.9061 667796.2745 747015.334 618478.48 680384.5149 0 0 0 1060963.365 660.7934_26.1 - - - - - 660.7934 26.1 4 660.869_26.5 1213927.986 0 2014237.641 0 396748.2738 532328.4057 1447223.007 1242554.187 531477.7294 267828.0538 945643.211 522753.0071 647026.2444 908052.3008 596639.2488 0 0 2651959.421 708731.4383 470882.3276 424490.4676 873921.629 548335.0336 664529.599 720529.8992 1254127.154 461961.6744 1998431.726 794730.9057 371234.3594 760592.5532 1094348.395 1096023.373 331823.8423 832393.5509 288249.7934 637252.5962 741670.1488 272152.4461 871418.7276 912737.5421 882965.6085 670616.6448 841112.0417 861201.3364 354447.486 694799.7652 0 0 0 914445.8372 1258161.11 449670.524 624635.2763 587714.17 0 874689.2499 1039451.151 1217645.667 833878.7048 423361.9106 699645.8419 774456.0364 682588.1737 323152.2364 337708.4233 1488484.843 439163.671 339975.6598 441294.5518 283496.8394 600192.8701 357123.4664 821426.1276 398819.893 1055962.535 645410.5752 541112.0957 350562.6039 389438.0463 1112329.974 477120.2194 808888.2922 465338.7993 664757.1533 599403.1553 350556.5756 1173341.832 593100.364 1260433.514 609706.1924 448825.6928 451019.1537 1606911.066 0 0 0 0 2115087.366 0 254103.3696 255503.4975 430848.5151 316575.7773 394656.1079 268788.3892 316843.5513 1465089.274 1060354.743 372877.2782 165175.6243 518855.558 1507677.078 951901.3209 314446.057 989735.0359 454648.8551 578777.8769 670262.3137 749629.4267 324530.4992 1425764.461 280325.7804 247650.0162 1733909.426 445066.7643 353327.5754 1689998.525 539146.5913 1352336.979 192566.1534 956187.3555 1794778.675 544890.1602 1287927.061 595349.4194 1758370.765 549221.4964 638324.2118 1522788.335 508965.1603 912260.6816 908087.8089 673264.6838 0 0 0 1974481.993 467186.9785 497411.1351 1244403.155 469068.6551 522424.0456 515298.9907 1049766.714 349143.295 420068.141 549164.7879 1811180.214 558672.0016 635049.0846 326459.2332 466050.1829 801121.042 484681.9458 1056838.215 641317.7697 546423.8205 691200.9435 883102.2594 3304372.148 723351.0801 588188.2778 1006471.599 364460.0939 992868.5132 0 597762.6768 864272.105 383422.9151 936113.4467 419691.8057 866907.6693 670819.9273 634806.1463 617695.7907 486911.2336 452460.9725 0 0 0 660.869_26.5 - - - - - 660.869 26.5 4 661.0126_43.3 0 0 0 0 0 0 0 0 84051.55795 0 0 0 0 0 0 459670.7667 0 0 0 0 0 122571.7199 0 0 0 0 65044.7984 0 0 0 114196.2802 0 0 0 0 103864.9879 69384.42316 0 101008.0851 0 117966.7234 0 0 0 0 0 0 0 0 0 0 1119224.412 0 0 0 0 0 111007.9473 0 0 0 0 149339.5406 0 0 120945.3249 0 98842.37004 0 0 18210.85438 0 0 0 0 112147.7995 99298.86277 0 0 172404.8398 0 0 0 192629.7057 0 0 337918.8638 216325.6332 72943.99541 202620.4277 0 0 0 0 0 0 0 0 0 0 0 0 82833.25223 0 204319.1446 247075.3482 431526.1212 85494.54134 0 575278.9438 0 0 29233.61513 0 689352.5539 101949.0805 0 0 385495.7471 0 0 0 373793.2951 0 0 0 13921.15215 165851.1965 469952.773 0 91715.52 84658.76911 135478.9713 173906.4436 0 186307.925 0 155493.2 0 183165.5746 0 0 0 0 0 0 0 0 0 0 0 0 1483751.486 0 0 128837.7501 0 0 0 40634.34323 0 0 0 0 0 0 0 0 0 0 0 78170.8005 81075.37748 0 0 0 0 247466.7888 261921.7582 0 224111.3835 0 3924.65037 0 0 0 0 0 0 0 0 661.0126_43.3 - - - - - 661.0126 43.3 4 661.2586_75.5 112084.3798 1851353.985 1023491.512 2110621.942 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 103737.5808 0 0 0 0 0 174626.5235 0 0 0 0 0 0 0 0 0 0 1041049.786 920119.3937 0 0 1599825.975 1440944.354 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 0 0 0 1209199.817 793342.2323 0 333646.1218 1896624.851 1005137.496 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 777888.9582 781274.2438 0 490501.4325 981541.38 2072219.314 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 1130035.021 714290.4644 0 0 661.2586_75.5 C05349 Ciprofloxacin 2M-H Unique InChIKey=MYSWGUAQZAJSOK-UHFFFAOYSA-N 661.2586 75.5 4 661.2726_274.1 0 0 0 0 0 0 0 0 0 0 0 0 399727.9507 0 0 333022.4883 299325.6786 0 198182.1157 0 0 0 0 0 0 124625.7103 0 258548.0483 60959.20761 0 217873.3649 0 352909.6684 0 0 0 181665.9818 0 0 0 140603.1262 81228.65611 0 178148.8176 573000.3164 259462.762 0 0 0 0 0 0 675680.8419 0 332359.6087 246638.7538 120196.4831 139850.6791 103844.5713 179625.0853 143765.2678 150259.5016 273247.7339 417989.5169 0 79779.10441 56984.77728 92478.86894 158069.996 167725.6876 111217.6047 254705.1682 143209.3645 291317.5879 125268.1755 0 81037.37764 372170.3231 288511.9858 199267.8249 155323.9676 149259.7922 209231.7837 211124.0405 187117.6186 361647.9934 159931.9373 337906.6566 183618.988 132116.3262 193294.9487 112409.9591 122511.5719 219527.804 0 0 0 0 0 0 195630.3453 235814.6842 248157.7311 141682.156 120167.1917 260482.1217 145835.9834 734884.1713 187001.1337 89978.99562 84323.87074 110174.1932 140997.1183 168312.6837 159782.4127 158442.1032 167243.6224 196768.162 208046.1303 120048.9661 175592.7818 135406.9756 134065.8277 221097.0634 122835.6527 251148.1681 135644.6845 285248.2903 94157.55813 146554.5603 297015.0921 256202.5225 106484.8835 246341.5845 142931.0712 114383.3602 189775.2431 149707.2432 292411.8397 297993.5977 342661.496 292114.5988 0 834670.7762 0 0 0 0 82735.79799 14477.32761 417146.5634 45972.22752 456875.8484 181488.8374 181502.9487 354015.4943 78077.831 79078.47545 342840.9519 202608.0485 318437.896 277808.7837 180266.4896 98046.81833 145468.7731 195975.4472 112170.2985 245055.1602 117048.401 192394.9525 209417.5108 264293.3416 319586.5518 157344.4879 247592.8334 313078.4431 208581.8112 176174.5405 462714.6134 335404.0093 412321.6133 141427.9381 283518.5092 166496.4178 163168.3577 433229.7828 424369.799 528408.5992 371011.0844 324989.2793 271417.0144 661.2726_274.1 C08517;C08536;C12179;C12237 Ambelline;(3alpha11S)-12-Didehydro-37-dimethoxycrinan-11-ol;Pretazettine;Tazettine;Sekisanin;2-O-Acetylpseudolycorine 2M-H;2M-H;2M-H;2M-H Multiple NA;NA;NA;NA 661.2726 274.1 4;4;4;4 661.3258_20 0 0 0 0 0 0 39016.58989 49176.43033 0 10451.57759 0 0 15746.31278 19733.44448 0 318605.5018 0 27006.78579 248589.2684 0 0 9947.317093 0 0 0 0 0 456157.0071 18739.93924 0 441675.7663 0 176948.3076 0 22468.10517 0 470651.4707 0 103834.2338 350811.9472 24100.90065 0 5971.055009 0 0 1012300.191 0 0 0 0 0 0 6659.167166 12339.43861 70601.30793 66692.60904 602014.6547 109603.7242 48975.77063 0 0 34987.9144 0 75763.01605 0 27937.79005 57512.03515 140486.6184 199054.785 515198.6968 658379.7618 96433.49546 0 0 0 142704.9789 109565.3327 447542.8748 110242.4696 0 0 182911.9977 0 0 27918.31611 0 159130.4166 13839.21055 149548.123 0 23006.43088 119785.2589 0 0 0 0 0 0 0 0 37101.60946 0 0 0 0 93543.71347 657030.3668 57418.96178 93267.49601 0 0 0 0 0 0 135617.7138 0 0 0 0 0 0 157778.1145 0 0 0 0 126410.9741 0 0 0 0 0 0 0 0 0 0 91584.68425 90584.67679 0 0 0 0 0 0 0 0 0 0 0 0 682903.6425 0 0 0 41334.71112 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130856.8064 0 0 0 0 0 0 0 0 0 661.3258_20 - - - - - 661.3258 20 4 661.3498_207.6 530530.0063 204047.7132 156249.6422 172018.924 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 221479.3521 353642.0519 159686.9475 146388.3699 344384.3849 188389.8473 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 241611.0151 274895.9819 113111.4114 175742.8175 199937.3988 268338.8162 0 0 0 0 0 0 0 0 11585.48536 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245017.3643 461545.6402 158187.9561 139188.8539 218905.2859 205794.9947 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310916.2278 298143.9105 217543.5865 467924.4516 661.3498_207.6 C09424;C10649;C10652;C11771;C12241;C18373 Erythratidine;Bucharaine;Bucharidine;Salmefamol;O-Methyllycorenine;Tetramethrin;Neo-pynamin;Phthalthrin 2M-H;2M-H;2M-H;2M-H;2M-H;2M-H Multiple NA;NA;NA;NA;NA;NA 661.3498 207.6 4;4;4;4;4;4 661.443_184 0 1109543.79 554992.5582 545074.8971 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 0 0 0 612137.3972 565302.1595 974601.592 588241.2913 736579.127 764595.9527 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 841960.5387 605776.9279 551922.8749 398903.3618 514449.0273 377490.9645 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386614.2069 671459.8565 688911.4863 504509.6771 532723.8459 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 685641.3329 558472.7203 1001453.472 0 661.443_184 C04932 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 M-2H Unique NA 661.443 184 4 661.5145_250.9 424825.8774 808153.4031 87421.01498 0 119342.3182 411847.5989 0 0 834851.6702 0 0 0 160508.882 0 0 0 0 1003870.868 184376.6643 0 382026.3416 0 137829.6778 706891.5462 941691.7484 1228698.395 973541.0249 197853.769 0 695314.7646 167260.0115 131121.297 490355.6133 910247.9658 36564.52196 1552754.261 1029677.323 152807.6597 129671.9656 124564.1172 646962.2994 178344.9771 708707.8839 954619.4432 929203.6365 1708734.7 377687.6945 0 167344.2717 355535.606 545434.3141 635566.3057 64893.69549 91146.35268 90182.71953 621903.5364 2035467.57 655290.7419 2067998.462 1142436.376 86548.12923 742503.8794 1737513.101 130974.3806 158567.5771 118322.9602 0 147612.556 105780.4667 113023.1386 0 95685.93557 0 0 0 0 0 558719.0525 0 0 0 0 0 104688.7883 88855.35424 103524.492 0 199012.2146 0 0 140176.7719 0 0 0 332985.1765 529673.6586 792001.6559 321468.7359 0 1667445.317 29998.18431 48489.7387 0 0 119038.3599 533779.7276 199044.7854 181400.4072 172855.9502 0 0 0 471674.2874 75302.07319 111062.415 0 27973.90851 0 0 0 0 0 0 190539.4718 1385506.197 0 196638.3949 0 912647.6723 112847.1702 720276.2322 220955.8001 0 188905.6986 0 1023966.998 273870.295 259499.9872 0 1201819.944 0 0 1349751.136 869682.1388 826685.2285 1035381.495 0 0 84177.37632 130380.0657 90559.15217 0 225539.2683 0 389926.6332 0 226917.7832 280681.4663 0 221046.8059 154599.7172 0 0 0 216161.627 346546.1592 179480.8421 0 360375.6555 172491.0237 216217.195 0 260295.2973 0 311944.7233 207685.3634 140853.5729 525664.9325 0 272296.0351 0 0 0 869099.4735 0 44049.76997 54512.59103 1353238.886 473744.6123 740403.8891 2995579.783 661.5145_250.9 - - - - - 661.5145 250.9 4 661.5233_263.9 47758690.2 34110671.41 31157073.18 31121275.52 11208416.34 12676528.37 11540572.9 9168626.353 13966682.5 12702457.87 13933312.51 15005143.07 14901453.64 11270431.23 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113315.7112 102899.0375 101412.636 105673.6965 665.2881_174 C08684 Finaconitine M+Cl Unique NA 665.2881 174 4 665.2971_300.2 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 131943.0336 0 0 0 0 0 0 0 0 0 0 0 0 0 77905.8667 0 0 0 0 0 76161.06309 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222186.003 0 0 0 0 0 360131.8865 269951.4216 149479.6756 0 191939.7712 20207.70867 0 0 308871.5225 0 0 0 0 0 0 0 0 0 0 0 0 205149.2619 0 0 42669.97526 0 0 0 461252.5303 204954.9807 0 275276.9817 369569.1894 233292.353 0 0 0 428226.9041 0 0 0 0 0 0 490399.7692 0 0 0 51437.95268 161440.1618 172339.0815 0 0 0 0 0 366366.6763 106827.0968 128338.3623 264845.2168 0 211955.4757 209584.2644 88730.42446 389575.7821 164420.6732 406263.1798 79495.10011 51362.68424 665642.6144 328104.2602 707023.1269 41688.56302 50568.97589 83399.58391 0 194260.9957 595553.7747 361354.9053 170215.7813 732608.7822 382064.5314 112347.6709 538899.7148 415618.5365 702210.2405 493968.2573 458163.5308 171416.41 346198.9498 255558.9511 0 61648.55875 249593.3269 186686.6022 134759.4079 768033.7367 665.2971_300.2 C18005 gamma-L-Glutamyl-butirosin B M-H2O-H Unique NA 665.2971 300.2 4 665.3138_238.6 0 0 0 0 0 211261.8707 0 0 0 134082.8247 0 50973.1428 67192.46309 0 0 0 481571.6769 0 190021.5699 0 0 101623.6098 0 0 188776.9913 128612.5817 0 329647.596 0 75802.14698 0 0 0 94029.15118 74231.58333 0 124118.6076 210256.0893 92902.45347 0 185174.7966 0 151036.5812 209404.6155 123833.2652 114916.1468 0 0 0 0 0 0 0 0 0 0 409435.5823 94216.5062 271651.6653 0 0 236441.0894 113746.7231 55258.41047 260196.69 114265.0062 116757.8107 86946.78215 60933.43914 124917.3306 78937.47261 239659.7196 256357.152 226210.7301 95086.23581 112614.4119 104104.0189 117673.406 90292.68985 111299.2111 156664.1811 98715.07795 78569.97315 160699.222 70438.83267 117626.3936 134267.6405 322087.9559 0 128864.0798 127944.4712 123841.7784 128557.3525 330953.8086 0 0 0 0 0 0 0 280041.4878 0 0 193317.662 126403.5526 0 80836.44365 138108.4555 188958.1555 110261.7732 121787.5346 78781.37527 104053.717 168661.0076 0 127227.544 117291.7377 308416.5185 170927.3558 166338.1197 309704.284 0 0 246694.6855 0 171789.2883 0 0 88442.22015 113740.1535 0 217401.1826 69919.52527 156544.853 100626.52 132371.6128 0 142410.3808 85600.35757 185163.1531 87581.62679 0 0 0 0 0 0 0 0 0 0 0 0 145098.3093 0 348468.0472 86514.62737 0 29713.33595 233363.5954 167887.1761 0 101345.5842 131336.3014 129606.2389 0 64511.76037 209865.8724 129912.1152 111605.6586 208122.0535 0 158546.0793 127438.4009 212252.3283 132725.9618 0 96937.62011 371840.6145 0 298391.3151 166752.6823 183581.6806 91007.55708 133671.9127 210471.1515 0 0 0 0 665.3138_238.6 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 665.3138 238.6 3 665.3528_175.9 0 0 0 0 119670.8093 112423.0677 100309.331 112128.6807 92496.18603 57272.66227 138101.9755 184597.0761 207651.5118 235222.8194 91913.15223 57640.85099 71957.15986 129505.7121 63312.72024 84548.1479 53770.15437 78530.02545 150059.0886 176431.7328 123374.8369 159409.3599 131986.6808 89553.54638 59222.87344 0 64026.75215 56606.3965 57830.27547 57555.56897 50874.66583 97693.87906 101865.3178 95838.99516 40459.39429 75080.6138 67261.31871 133746.4424 0 65750.43295 166957.6386 207880.2972 50936.16729 0 0 0 0 0 97993.27825 98757.50739 120546.7969 150630.3813 0 0 0 128826.8583 94998.35951 0 110058.3542 263600.8019 0 0 79589.91797 188380.6183 0 0 0 0 60259.19082 59615.12522 0 0 0 203883.9042 91670.59599 133660.7718 88743.97065 96033.1619 0 70660.31655 91395.50635 83210.42615 105135.4813 82014.94951 0 0 0 85886.59674 121553.8166 58765.49511 0 0 0 186006.308 0 0 69570.94476 85201.01786 89447.81963 0 0 0 0 0 0 143742.4804 54088.58842 0 0 0 0 0 0 0 0 0 82206.81886 90510.40593 0 0 0 0 0 0 93673.36081 0 69091.25282 0 0 121549.7521 0 0 134739.5087 234539.1289 0 0 68661.39037 87095.64599 0 0 185122.222 0 0 0 73587.65583 82842.27228 123970.8981 91797.35379 57540.1554 71099.88295 0 0 0 148040.1078 95178.94571 112799.7084 0 0 0 278609.7567 0 201079.4706 0 90768.68771 137298.092 0 105780.3434 0 0 0 96042.92387 0 0 0 0 0 0 93992.77042 59009.25608 169923.8946 95826.43667 0 60524.10341 0 0 0 0 665.3528_175.9 - - - - - 665.3528 175.9 4 665.5684_273.2 2383450.262 2595962.484 1905282.817 1998297.882 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 6203023.105 4533304.54 5157223.344 2546769.329 3609990.28 4702255.444 0 0 0 0 0 0 0 0 0 0 0 0 0 0 591265.7465 823695.071 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 5075999.504 4802923.958 2206215.673 3007746.127 4285750.551 2909702.055 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 2985114.715 3230894.746 2853105.224 1869141.471 2126073.602 2325112.702 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361047.0099 0 0 0 0 0 0 0 0 0 0 0 0 0 582132.8398 0 0 0 0 0 0 0 0 0 4678247.915 3191923.029 4118923.701 6359033.615 665.5684_273.2 - - - - - 665.5684 273.2 4 665.6986_25.7 0 0 0 0 0 0 0 0 623960.5725 0 0 0 0 0 0 0 0 0 0 720022.8535 1659763.86 0 0 2480189.342 0 0 1472825.333 0 0 0 2252559.584 0 0 3451624.458 1218482.705 1433068.084 0 0 780165.4841 1936397.413 1986788.805 2175157.98 0 0 0 991207.933 0 0 0 0 732666.2663 0 1686709.61 0 1399466.713 0 1761199.136 2649029.899 2953896.24 3262345.632 0 2820524.796 1778968.285 0 4283326.702 0 564426.8822 0 889581.2272 1089098.157 1682108.021 552224.6614 0 1250068.416 935111.1728 953390.4846 0 0 737692.0646 1484142.82 1099669.047 2101577.572 1045338.893 1354535.663 1378892.066 0 2437344.098 1335057.369 765332.3675 3560022.648 0 0 0 0 0 0 0 0 0 0 1022351.525 0 0 1314343.017 2775151.478 446295.8043 2893752.265 661991.3199 2021849.992 1860963.287 0 0 568216.7814 0 0 0 0 987429.2596 0 819371.0297 790971.2594 2695763.896 1524891.267 1982210.487 0 0 1993836.34 2869454.767 344531.4687 0 1513790.704 2288931.678 1074166.124 486505.3063 1908127.705 0 3338453.859 0 2211771.394 2234102.644 2291621.998 0 0 0 0 1040251.347 0 0 0 0 2736201.19 931188.0914 0 1231351.624 4341373.009 896855.8564 914329.3905 0 0 1956744.405 2231950.377 0 1218778.355 1383053.644 0 0 1461491.773 961389.5518 1627897.072 2959388.027 0 1526782.838 0 2467212.628 0 1299995.502 0 0 0 0 2298423.791 0 0 1015251.142 1312029.879 0 0 0 0 0 0 665.6986_25.7 - - - - - 665.6986 25.7 4 666.3555_176.1 0 0 0 0 45642.52085 19194.84498 198951.9696 0 0 0 219227.8902 78470.3162 53854.20182 0 0 90464.70046 0 0 0 0 0 0 64753.13444 24566.94464 33685.69322 61211.99537 64304.85856 0 0 0 0 0 0 0 0 0 0 0 0 0 0 770877.6274 0 0 67527.51745 52710.6777 49812.50805 0 0 0 0 0 62457.91952 190136.9263 71415.35541 53816.12016 0 0 0 231229.9655 0 0 164828.9378 122560.0801 0 0 47262.22905 89438.87838 0 0 0 0 55104.78126 77672.63201 0 0 0 101294.1091 0 65939.59357 0 0 0 0 0 0 0 0 0 0 0 50409.88936 63690.80419 33059.39118 326475.4649 109126.9891 104763.8541 42146.79225 36625.51281 0 128076.1624 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 433649.6697 91234.04184 50727.9569 0 81685.17528 49883.37463 0 0 115667.1406 0 0 0 0 0 0 67411.83405 0 45300.34897 0 0 211567.9612 151386.0969 0 55437.87263 0 0 0 0 41448.34817 0 0 0 136679.0626 0 0 0 0 0 0 0 0 68020.81972 72599.40759 0 0 0 0 0 0 666.3555_176.1 - - - - - 666.3555 176.1 4 666.5535_32.4 0 0 0 0 1495946.914 3545919.114 2216690.535 4067832.588 0 7119391.895 3523190.357 950377.4725 0 1088828.151 1394757.381 0 0 0 0 2228252.05 0 7288877.202 0 4493722.03 3876096.178 5334825.909 0 0 0 3757740.246 0 5686070.343 0 6464009.17 0 0 0 0 0 3326612.856 0 0 3879537.568 7600692.137 4437178.985 5681720.574 0 0 0 0 0 0 1034685.312 1108092.868 0 2590952.71 0 0 791595.6317 0 2879533.721 0 6592685.651 0 0 0 0 5623576.966 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 0 0 0 0 0 0 0 0 0 0 0 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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4632806.197 2284584.202 0 0 0 0 3759366.21 0 0 2524305.856 0 0 0 0 0 0 2398550.629 2429888.16 0 4728734.598 1852532.215 0 0 0 0 0 0 3335592.629 0 0 0 0 0 0 0 0 1467398.302 2240258.468 3972275.481 0 0 0 3852893.431 5629512.99 2517872.75 2370370.867 0 0 2344853.165 0 0 0 0 1420345.575 0 0 3064967.333 0 0 0 2053778.746 3100284.108 2326688.887 453674.7055 0 2132812.503 5370111.166 4360787.394 0 0 0 0 0 0 0 0 0 0 0 0 0 1679439.94 2647968.358 0 0 0 1845366.471 0 0 0 0 0 0 3212978.763 0 0 0 0 2313269.779 0 2689401.623 0 1789025.917 0 0 0 0 0 0 0 0 3745955.429 0 0 2248828.809 0 0 0 0 0 0 666.596_24.4 - - - - - 666.596 24.4 4 666.6916_25 5325179.854 1549972.871 1615483.937 1328595.366 8341746.703 8332476.547 10362012.79 8205008.842 9286854.953 9922165.489 8389123.513 6860733.421 5198049.829 11158262.6 7724300.356 6724091.44 5118478.822 7392499.963 8646517.035 9732671.24 7604879.29 10306156.92 7473815.904 11774818.91 8906455.762 8572074.257 9814751.927 7615879.483 10591401.02 11106766.4 10790868.29 10468748.7 7652560.546 9583891.114 11912342.53 9688868.338 8962095.8 9824106.885 10684638.14 11171230.43 12296946.67 10820529.51 9873619.024 11095404.46 8357488.932 9032374.494 1846585.404 1458188.086 1543238.371 836093.5579 1059118.131 889884.0732 8194962.87 7155797.469 9119652.781 8535374.333 10730390.08 9185618.27 9763724.046 8362210.437 9177186.705 10138780.7 8515115.462 9736227.141 10515443.73 10007264.15 9509157.155 7968280.546 9014143.269 10250653.72 10545721.03 10985763.78 8537959.165 8057266.407 10329098.71 10177301.24 9830754.582 8968080.167 8241443.866 10486694.41 10634307.27 10327060.25 9461113.545 10041815.8 9875488.423 7204882.822 9820263.15 11853911.13 10499617.94 10175156.98 10101264.42 9689877.465 8400767.197 8783365.46 1148191.853 879241.1665 1142580.362 1783025.093 2105434.606 1916337.507 8552567.395 8620160.649 10293203.72 11294610.1 7876229.127 11474229.78 11270086.59 14433039.13 13265770.57 8292749.06 6442846.701 7706883.703 9261773.415 7027235.664 9165930.261 9390886.322 9542896.377 9095735.469 10053734.61 10426537.06 10067496.13 8185429.375 10010006.52 9668027.122 4626274.883 6683894.564 10657660.77 10508220.14 8295901.414 4309083.643 9895657.551 8409546.739 7937619.749 10140267.22 10917270.08 10763483.13 10026960.53 9632429.088 10816742.26 10775896.42 7869084.001 9228518.859 1917670.82 1784483.709 1913403.931 1207716.571 1296640.961 1889972.06 8958230.57 8139452.454 9142862.121 10759042.17 8815484.001 10278198.25 10481938.56 11833259.99 11461349.65 7873082.98 6903518.774 9872767.623 12823847.31 9915397.713 8486434.546 8850392.483 8067578.992 8624543.871 8220166.331 8167298.08 7679072.243 10787952.35 5159217.662 8726361.489 8423967.781 8669724.14 9281290.887 10938016.64 8817123.237 9106782.864 10859535.6 8442352.452 9882449.055 10020132.33 9665807.68 9494560.554 12141862.16 9236214.552 9432683.761 1227542.738 1123617.04 1074253.088 6937713.482 666.6916_25 - - - - - 666.6916 25 4 666.7712_32.7 0 325413.3799 0 0 583798.5389 2468259.815 572938.6707 2754901.751 1771873.248 0 2065737.085 1672458 482486.5994 2231038.085 5663301.737 1427494.294 997602.098 441690.0208 3145574.788 266653.3958 2820367.572 0 451361.0086 124478.4914 7491043.403 4491099.832 1375388.17 479146.9067 425948.3426 178653.6027 0 0 429323.2356 438350.5338 0 0 501097.3997 3388799.072 0 291070.7822 0 510236.6798 682755.1551 1975012.881 587927.1476 578527.2628 0 0 282912.1664 2504509.654 1409111.337 1258936.903 511585.2678 1910249.598 0 1231286.635 0 0 1410395.698 0 0 0 120830.3158 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 583427.7851 0 0 0 0 0 0 0 1949528.976 1583039.859 774310.6804 2387255.857 1957921.67 164919.688 375544.229 0 0 0 0 808156.7786 0 0 0 0 0 1616664.731 0 0 1741521.186 0 0 0 0 0 0 0 0 0 1165385.23 3756150.414 2563554.566 0 0 6821239.058 3108059.662 803727.8076 1240090.795 0 0 0 0 0 580882.9407 0 0 1368083.457 978044.6565 755196.425 0 1531717.614 1053086.403 0 0 0 0 0 1238194.663 0 0 0 0 1133823.388 1018445.584 2409143.004 0 1994308.926 0 0 1442477.452 0 767494.6348 0 0 0 1786402.675 5644768.223 896896.5244 0 1830050.286 2868748.236 0 3031137.796 0 0 2709487.44 597482.14 1491878.918 792065.9584 0 0 0 0 0 0 970500.784 0 666.7712_32.7 - - - - - 666.7712 32.7 4 667.3051_181 63159.96114 217205.4404 171014.5763 183833.2455 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 976558.1962 0 0 0 0 0 457206.0347 0 0 0 0 0 358401.9247 0 0 0 0 0 0 0 0 198317.3684 223995.7877 242240.4931 233088.079 253389.1244 183086.3694 244921.9704 249540.5596 0 0 0 0 1518617.61 0 0 0 0 56665.34094 0 0 0 141466.6329 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256085.6475 226736.5884 172283.248 150710.8835 128688.6211 130670.4597 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 934241.5827 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126474.4337 116257.619 146359.1563 189242.9534 158666.3458 164140.7918 0 514369.112 0 926410.6151 0 0 0 0 134738.2626 161281.4481 0 0 551158.3937 192677.2962 0 0 0 0 0 0 854811.6106 0 0 0 0 0 0 0 0 989339.7402 0 0 0 0 0 0 0 0 0 197005.7 165141.1493 194237.8608 67847.09583 667.3051_181 C13326 Kad 1229;Mitiglinide calcium M-H Unique NA 667.3051 181 3 667.5851_23.6 951919.7664 44978.25253 9697.640097 100057.3231 6901248.11 0 689971.9396 1526770.377 1053921.193 1477139.535 0 1127721.78 0 1143829.587 0 667541.3193 0 0 0 3545759.687 2370809.394 1502787.549 1431621.635 0 0 762160.3146 417977.2576 2155050.939 0 408244.7355 330460.3799 2723755.738 2268690.971 0 1401820.384 0 1241055.889 1434087.216 1934673.523 3297736.032 3079625.353 865539.8351 0 1349290.122 2861627.528 0 161886.7696 3739.373223 0 0 0 0 1463037.306 2036345.237 768288.9312 2543542.943 5520806.996 6174653.932 1898749.492 0 78083.07627 3558428.936 1624591.612 0 2406456.328 1364590.463 1165450.89 1308008.954 449382.1382 1986875.566 2763266.488 1100288.568 1780342.086 0 605761.7759 2000490.759 907161.9807 0 480869.9903 1655191.897 2006982.814 1079783.482 787357.0239 1005768.299 1901477.647 4554409.937 0 1303730.593 0 434092.0164 158146.4233 3723456.971 0 2771307.255 0 0 0 0 0 0 0 55475.15905 4019066.036 1614164.146 1434621.545 1267799.485 294895.4386 0 3192373.704 2166393.043 0 756670.0108 1867073.356 1934596.645 0 89641.69281 1724671.099 2268629.617 1613576.42 1000747.604 2038231.136 78175.24357 312164.0254 0 0 0 1871457.501 792875.167 0 0 1023649.047 0 6601568.341 0 0 783035.5181 0 604598.2145 0 1118436.401 2968296.795 582533.6603 0 0 0 0 187821.3188 0 1338456.095 551954.1667 1257328.053 1093095.267 1137262.768 384545.4923 1563869.694 2263576.594 0 0 553795.6707 556630.7714 2130948.031 1970476.427 923365.3804 0 1150435.876 0 2741583.531 1257499.462 1541112.237 643954.4094 0 0 294831.4354 992057.0517 0 1016749.585 0 796214.2891 0 3476773.607 1286436.44 0 1436678.5 2753968.632 569744.8251 1628763.802 0 185708.9108 225982.9072 181097.4516 492487.6134 667.5851_23.6 - - - - - 667.5851 23.6 4 667.5851_290.2 1224044.278 666525.1875 386226.4561 370319.0155 0 0 32678.34593 0 17072.78446 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12333.67955 29617.64918 0 0 0 0 56656.28636 0 0 0 0 0 0 0 0 0 1416355.574 1106717.768 1046457.93 344971.4873 536648.5105 536218.6977 0 108077.033 198185.7392 0 678829.8068 0 0 0 0 0 0 0 401934.2448 0 301638.7873 297614.9082 0 109278.4638 0 0 112471.5366 0 0 168266.486 0 0 0 0 0 139878.3832 0 0 0 0 0 184030.2686 0 0 0 0 212569.4413 0 1908255.486 2066196.071 1023037.103 1195772.634 1061994.286 1065468.103 0 0 0 49722.44129 0 0 62236.9769 0 0 0 0 0 26708.64768 0 0 352014.0815 0 383705.0065 0 28071.49728 0 16849.25239 0 0 0 0 0 53878.00492 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1263559.42 1151984.889 1235119.681 602377.1583 609442.4002 587071.2946 0 0 0 0 174633.016 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191698.2928 0 0 0 0 0 0 0 0 0 1155823.107 1074695.648 1064341.603 1638950.37 667.5851_290.2 - - - - - 667.5851 290.2 4 667.6941_25.2 851492.7251 0 0 0 1235128.695 646787.3127 607851.2848 737288.6256 746630.564 420531.2183 569872.6613 479721.5602 749936.9184 646685.2126 733739.5672 790669.8639 1106403.675 435013.094 985556.15 579084.5952 400324.4932 934196.3629 904875.045 768642.643 485077.054 493683.0934 653107.5654 679386.1071 417972.0113 644137.4702 481076.7654 483090.8619 1499731.362 504069.6105 589603.0637 1325937.173 824033.6516 492370.7183 446216.9523 442514.7439 484954.6205 575185.7576 444278.3492 427687.7397 1471487.935 540216.2736 0 0 0 0 0 0 559096.1333 673892.0111 783023.264 386635.3666 1246630.215 669618.6975 1049357.376 392241.3155 698792.3621 598292.8434 485458.6512 736488.8664 588423.0959 884540.8929 750941.1665 538765.6482 431066.4101 742132.8754 849913.5201 821293.8427 606991.7113 326760.8722 682465.5977 732384.1805 507428.8961 778517.8889 573278.8404 478119.3778 769035.0867 880447.8365 524252.5575 379732.1995 648070.2864 296497.206 599877.0988 901951.3155 1015463.719 501238.3004 589025.7156 1109552.739 1597853.353 464939.451 0 0 0 0 0 0 600761.9325 493057.309 582191.9725 698299.9974 442422.7386 781663.7341 831859.3544 981878.5229 874119.5415 609136.3158 1256155.311 702990.7147 1249789.717 520110.7768 560558.762 573927.5311 622886.4074 582791.9527 1706465.397 550549.5552 494698.6718 675759.4599 557229.8527 487556.128 1039429.623 815405.2647 708390.5367 597368.0389 432983.6765 1150827.313 611604.8993 509589.4615 588163.9827 624265.7898 589829.8678 686851.7373 552620.4679 572495.8344 680904.2494 643860.3754 510141.2144 407322.2609 0 0 0 0 0 0 602145.0536 757040.2779 731353.8623 715658.117 592459.4625 689878.0049 822480.7084 668941.1409 615418.7221 547137.0702 542972.7821 396920.7857 756018.2168 534693.0909 480395.2997 655989.2994 596373.8934 390039.2995 466555.8312 489054.3033 480041.7879 557855.5858 1901813.05 498102.1245 575418.0185 1291113.402 1521881.504 563908.2881 794566.8512 639792.0291 553515.447 535220.8691 562938.7332 575445.6295 619002.7257 602704.9693 555755.7888 413164.2254 472909.9918 0 0 0 1373693.952 667.6941_25.2 - - - - - 667.6941 25.2 4 668.4284_175 97899.64786 149092.9301 0 0 0 0 0 118968.6739 66531.7916 0 43631.88653 181432.797 159235.9639 1561772.944 55164.19549 45491.08125 48384.58107 57151.8349 47458.83946 45634.70796 105790.2004 47785.97579 59869.65708 62546.15043 0 0 45651.0949 70165.35454 86169.24972 62509.40031 41888.6053 59692.29256 52127.06896 40787.78852 52060.55726 69209.0079 55414.09632 43358.61021 0 38806.89667 258484.1884 0 43104.13067 0 0 0 0 0 0 0 0 0 0 0 4786.310849 96342.91188 0 0 11326.37149 32464.96381 0 0 0 116579.4635 28580.05055 23843.64654 22135.14279 25175.78672 14559.8699 289507.0606 33741.66895 8859.193506 0 0 25499.90118 97774.45282 0 57379.93566 0 27908.88299 0 21639.41333 24642.25099 64501.10846 110242.2399 42905.23014 0 12585.02306 60663.98403 30363.31728 110343.1274 38602.9611 1085344.636 560611.1798 0 0 0 0 0 0 0 0 30050.40358 26344.5599 31906.04958 39629.52907 134276.1428 44775.21338 34549.22451 30577.89938 55768.91913 165173.7755 29502.60044 43302.68287 79099.83518 46574.64269 77129.52695 105322.3197 327428.7573 91070.02728 0 0 30883.50022 90887.50878 0 192105.0361 33365.94991 100809.6304 0 531650.3634 147021.9766 41980.47628 33483.3363 0 27763.10257 112824.6472 70599.22809 66220.76536 100783.3794 118822.7449 0 0 0 0 0 0 0 0 0 0 148494.3858 0 0 0 146795.8508 0 0 0 0 0 0 0 254681.0912 0 0 168862.4596 0 266123.1883 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 668.4284_175 - - - - - 668.4284 175 4 668.5839_26.4 2886483.468 0 0 0 0 0 1633933.687 0 0 1082473.251 0 0 0 0 0 0 0 0 0 0 0 0 0 697283.2636 0 0 4149306.094 0 0 748652.773 0 0 0 0 0 0 0 2979652.665 704537.0692 0 0 0 0 3520270.69 0 0 0 0 0 0 0 0 2524702.629 2215541.641 2727337.897 710416.4502 2754075.96 2377181.789 750881.638 0 904722.9899 869827.261 1444117.973 5956240.423 0 1119751.231 1254912.758 0 1668302.982 1098515.134 2649953.574 1003920.466 0 1885283.857 2837977.75 2599631.143 0 927604.637 1103737.289 320116.2208 1037010.458 811856.7276 986123.5719 1093868.653 0 2481387.895 1384214.139 3069102.79 0 2679045.949 2687741.313 0 1321097.401 0 0 0 0 85213.89527 0 83162.82002 1377531.669 2830625.256 0 0 3384116.719 0 2485592.963 1350766.173 3620851.203 0 0 1970494.936 4187589.711 1156115.506 1714302.688 0 0 0 1557515.077 1489443.722 918716.1486 665925.6125 1052917.933 1455108.239 0 2686685.353 0 4253550.426 3811086.361 0 0 0 0 2857422.865 393075.6294 0 1441828.044 0 1244688.29 0 3217467.372 2156162.308 0 79928.23291 82628.29738 0 375439.5409 0 0 2451989.331 1625878.823 1074087.841 0 4093158.938 1772148.22 2075671.265 0 682580.5794 0 770515.2766 1400177.668 0 0 1210359.977 2534379.471 1744399.861 0 0 0 3551238.182 900243.0796 2396853.328 0 0 2365517.723 0 0 0 2905357.206 3376675.389 0 3394567.439 0 0 0 1868248.283 0 382318.0489 869710.6279 0 784929.1533 668.5839_26.4 - - - - - 668.5839 26.4 4 668.5891_290.2 0 0 0 520400.6418 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2006750.414 1544211.202 941460.6385 583943.8893 786225.6276 784939.425 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 0 0 0 0 0 2697501.587 2581882.319 1351222.938 1888738.274 1508966.068 1293095.844 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 1819650.024 1550474.363 1510465.584 1177267.941 1172163.194 986586.3956 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1792584.858 1906339.304 1983504.872 2480680.317 668.5891_290.2 - - - - - 668.5891 290.2 4 668.6924_25 8199157.152 0 1853943.242 2060878.952 11702842.49 11816304.38 17130163.5 13411474.55 12998627.04 14472427.04 13356950.88 10006030.96 7430496.641 13651617.18 11501460.74 10362835.13 8799276.02 11882918.52 13680333.7 10875386.14 11023725.27 13446162.53 8642591.457 12413709.01 10933583.83 11370535.06 8882253.847 11811142.4 15012815.45 11670849.79 12697510.08 13072136.93 10406085.39 12060820.89 12920981.51 10099304.48 11056370.94 11767073.01 9982292.329 9490044.496 14040728.12 12175668.34 12322100.65 12991945.74 12101309.33 9974694.67 1701681.165 2237466.086 0 0 1502154.166 1799165.103 12018865.89 11408167.84 11911919.17 10761979.74 12110966.85 12126603.87 12271974.26 10448943.72 11452308.37 12264998.55 12181246.35 13748730.63 12334459.85 13678554.49 11837928.39 11034239.61 9335735.255 11969601.72 12410947.93 15864268.31 9069097.855 11327444.88 12795236.06 12272847.23 11719894.25 11967464.94 12205278.55 9723101.835 13583515.26 17435282.85 12141194.94 12328720.1 15042315.56 8887919.914 12822550.64 12980351.18 12839953.1 9800064.614 12430132.53 11318253.48 11079235.48 11659327.58 1650305.31 1558112.439 0 0 1738995.345 1332141.774 10820962.81 10161551.06 11956653.1 13155031.92 10350444.82 13867434.32 10937111.42 15782721.01 15510033.36 10601085.95 10363402.81 12746297.99 13855862.58 14244930.31 11342024.9 12348135.25 14169130.56 12701060.91 12286820.95 13002484.11 10961559.68 10937932.78 13141608.71 12234029.64 7484411.608 9714603.798 13321831.45 12640118.99 11100441.76 6834540.607 13666027.01 12072417.98 11251921.48 13730860.81 13878746.68 13276990.44 12176153.04 12043246.43 12551785.88 13013393.91 10406458.91 12516312.9 1399287.717 1379950.717 178907.1843 975725.9815 2204349.304 2231115.234 13156898.35 12731530.75 14923323.94 13099558.13 12807458.04 13760662.36 12790985.73 14564478.57 13225901.55 11408538.56 10839444.97 12837477.44 16780154.04 14275998.15 12764621.06 12404947.5 11454853.86 11680036.95 11428954.08 10106096.37 10157316.1 12359524.73 9346386.716 11335483.35 10161513.8 13007025.12 10498768.06 12314105.94 12866358.85 10915375.52 12440540.09 10676719.81 11165499.71 11791129.92 12320324.04 12437300.72 13190870.72 11149710.62 11972955.11 2378875.155 2012371.843 1239469.371 8930231.124 668.6924_25 - - - - - 668.6924 25 4 668.7718_28.6 0 1954801.607 918750.5891 784955.0194 0 0 0 0 0 0 0 0 568602.7851 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 578102.044 0 0 0 0 0 894275.7294 926682.3196 0 2167545.221 1436359.644 1087823.069 0 0 0 654565.0382 0 0 949344.9199 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 417988.312 0 0 0 0 0 0 113164.9072 0 0 0 0 0 0 0 0 908952.6183 1127638.026 1014659.415 1619572.817 985351.7536 814161.48 349682.0801 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1482128.275 1220617.914 1124916.212 1146997.26 1084921.669 959491.7715 0 0 0 0 0 0 1524598.251 0 569091.4939 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1168528.821 1034167.941 1600367.633 0 668.7718_28.6 - - - - - 668.7718 28.6 4 669.0438_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 32768.72103 0 0 0 0 0 439981.3341 0 90890.30744 0 94862.40604 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 135179.8198 0 0 0 0 0 0 0 147003.1109 0 136805.6406 142046.3066 0 0 0 0 0 0 139019.9855 1040950.238 0 0 279010.2233 0 0 0 177325.9839 0 0 255809.1755 0 155642.1447 184805.6566 0 0 0 0 0 0 0 0 0 0 0 0 356035.9768 0 295082.1417 349444.9616 437960.0596 0 0 0 0 0 365965.0341 0 154875.1829 120898.6258 0 0 436460.3548 0 0 0 326942.4926 0 0 0 1880846.514 0 382812.9001 0 0 36004.69402 218904.6281 134885.6883 0 368630.081 0 110939.0227 0 193679.6333 0 0 0 0 0 0 0 0 0 0 0 0 245824.1068 0 0 285559.6589 0 0 0 202555.0671 0 0 0 0 0 0 0 0 0 298925.2748 0 271123.9176 203404.4221 0 0 0 0 311656.6849 355770.6217 0 0 251513.3515 0 176695.4805 296482.2644 0 0 0 0 0 0 669.0438_43.7 C10219;C18903 Corilagin;Zoxamide M+Cl;2M-H Multiple InChIKey=VXMKYRQZQXVKGB-CWWHNZPOSA-N;NA 669.0438 43.7 4;4 669.1618_185.3 85843.66351 97300.10268 83422.75945 52715.60799 48140.29517 48620.10112 82821.85826 91148.40717 93137.40011 84341.05312 121022.7608 173486.0236 143593.9418 97220.03971 88683.89738 116655.6117 85276.93206 100582.6845 93393.31567 114706.6502 141952.6509 132367.1118 105274.9464 106264.5819 31960.14076 43053.15123 111223.911 99575.32073 93648.08748 100431.7086 132286.7629 127751.1956 143157.0267 97527.99621 133376.763 411279.6219 139723.755 442209.0911 422584.7993 268648.5842 426513.0317 421941.4361 62960.23691 60277.84147 39056.86526 27232.42236 51301.3528 80840.72866 76737.93034 35993.42617 88778.62797 0 28359.28385 9184.287765 65850.9293 58982.37161 66230.89712 41517.23074 41976.87883 142932.6654 59851.42165 51447.82962 49062.47605 105001.2919 98988.7024 239947.8466 88555.93947 84303.74866 299697.3413 189255.1436 87936.93085 234468.6392 21401.82915 9389.137399 74476.02057 213031.9723 39581.41656 312677.4942 204005.5066 49305.97655 193436.5736 421670.284 166859.0432 323558.0126 84568.65581 304716.0087 258906.6951 195906.6618 67189.73612 364479.4772 233094.7492 277955.9272 14668.40087 41408.41366 0 20649.32636 111480.8137 26025.01162 84921.08839 90580.96976 0 0 99078.89101 84459.64213 347369.3763 314957.6568 166516.9154 352218.0925 208035.034 73728.83601 261133.3354 60501.81743 177327.8828 96599.70763 56620.43551 56269.47054 216621.8387 90148.18218 75940.95373 149014.7696 0 0 66832.06268 33264.02772 63378.06888 20834.05269 360284.8875 41784.79284 82598.90473 67791.92074 171521.3853 110763.7404 65655.39548 176321.0909 119364.2514 284268.7807 189526.5117 57392.97381 129110.2789 42832.28832 0 0 0 62743.42452 53116.60054 38790.29217 25981.92251 66491.26678 17915.19845 0 49643.31843 67527.78943 46519.86663 60278.76196 36602.03164 84632.27817 63203.07377 53034.70782 137555.4421 139085.1522 82906.53633 279559.8742 146446.9083 121050.2383 57464.69207 59793.44888 70531.67434 0 0 239008.6711 80612.59276 45384.49925 41817.38591 91079.77232 139638.8485 283392.6457 163880.465 64000.87709 202624.2809 218814.5077 228436.6374 282133.9814 315377.306 391621.1935 393244.5678 0 0 0 0 83662.89533 292924.0123 669.1618_185.3 - - - - - 669.1618 185.3 4 669.2551_228.4 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 114605.9891 0 0 236560.7804 0 0 164746.0582 0 0 120260.7157 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 481252.5727 0 758963.5948 0 253749.1222 197416.0319 135793.9442 0 305457.2774 137410.8901 112634.3974 155922.7598 0 0 145732.1347 132694.9874 308801.0881 159168.7806 237014.9074 226793.2018 192085.3411 235306.2361 210773.4603 168495.2152 295207.1444 169548.1631 205321.1006 181721.8779 152989.8186 231286.2342 180645.4301 349837.6279 183233.4532 167725.7824 0 0 0 0 0 0 0 0 268880.0425 196391.3607 226814.1931 108772.9858 147110.9828 302934.3633 278864.639 140132.8391 246956.4156 374573.6037 194680.7652 94365.75716 123103.2829 142499.3493 311689.6523 216296.6659 217968.3964 128684.1474 144643.317 203016.5243 360000.533 150566.7797 144940.9276 102103.1007 112157.9738 110628.9261 307831.8947 173112.7802 156480.6593 215544.3872 287957.4685 301435.1298 201037.0677 171730.6744 247921.1212 141572.9763 165640.0386 347400.2639 182928.6065 92345.83825 0 0 904101.9469 0 0 0 47001.3955 46246.29722 100849.6237 105855.0319 131881.5327 191881.3149 178452.4535 172604.9316 415419.6027 277019.3697 168673.1371 148951.5969 203290.8649 160335.6564 55885.53166 162855.5087 233726.0644 189418.0052 206872.2809 125563.1317 68987.6512 295011.9584 220027.2353 220049.2498 218037.8172 238588.494 189233.3149 318057.4605 270892.8427 406578.5687 272493.8781 197923.7232 269630.3675 338824.1114 214274.4918 233429.6793 235332.6614 221718.4144 136821.5925 549144.8772 90991.51852 144725.9664 275211.0501 669.2551_228.4 C04540;C06540 N4-(Acetyl-beta-D-glucosaminyl)asparagine;N4-(beta-N-Acetyl-D-glucosaminyl)-L-asparagine;1-beta-Aspartyl-N-acetyl-D-glucosaminylamine;Rescinnamine 2M-H;M+Cl Multiple InChIKey=YTTRPBWEMMPYSW-HRRFRDKFSA-N;InChIKey=SZLZWPPUNLXJEA-QEGASFHISA-N 669.2551 228.4 4;4 669.2939_191.3 0 0 0 1150133.832 0 0 0 41607.14444 262444.7567 43567.89808 105105.1121 62135.97209 118759.6331 64994.30859 464036.7551 72952.90132 59435.44421 71765.26176 60194.85191 102329.0139 100087.0942 89676.91115 101599.9825 93989.60602 0 0 171661.085 115665.695 36548.74825 0 265326.8015 55727.31196 57029.78878 96570.85133 71254.79161 132983.1541 45084.49083 106023.0694 61314.33 83449.0271 127679.5248 0 15034.17236 162997.1692 412602.9975 67397.74136 0 0 0 0 0 0 0 0 100794.201 62822.80995 85894.38585 0 0 0 0 284599.0906 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1669.631133 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 700076.6727 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126544.5309 0 0 0 0 0 0 118574.7518 0 0 0 112451.8144 0 0 122474.5052 0 0 0 128310.6261 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25341.1398 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 115337.7117 0 146181.4133 0 0 0 0 0 0 0 0 0 669.2939_191.3 - - - - - 669.2939 191.3 4 669.4536_271.7 428584.7736 320809.6069 384400.2316 477491.1088 375071.6374 464564.3967 825506.7669 293947.9445 931763.6821 581141.685 0 1390093.23 1022671.711 575408.7622 46263.66164 1184852.593 483491.605 169896.1705 434961.6076 604191.2596 709896.3463 1013791.52 345772.0093 269566.6192 1640543.55 1673838.987 292400.3334 868567.8562 700114.9013 1768756.615 959682.5155 224361.0497 950103.0295 1032811.478 1505679.295 453933.0779 1301773.523 78202.76966 412509.9029 630329.7174 180542.7252 310643.817 326242.8163 571973.6794 561505.3958 259339.9969 206906.9412 295936.6181 0 0 305407.2092 0 208833.6447 461382.4413 898331.7453 746618.8666 579551.2805 515969.9117 532023.8778 480244.3117 551000.3289 505779.0308 331573.9332 431046.6589 1440541.228 1406431.079 696206.1159 431106.4401 468661.4802 579462.9674 646527.9491 323323.2235 915661.0435 851096.0024 308138.349 1474821.663 476752.5469 1027827.761 239598.3118 455049.2585 276553.955 408594.747 279144.926 582056.6557 593132.9323 518759.7004 430682.7635 474542.9074 268289.2058 409051.2579 534754.3383 777941.9444 627901.1274 553511.5916 532263.9083 311854.7462 1181882.975 0 535578.008 183661.5007 233151.9396 127601.8495 402266.8093 629189.1391 516850.7864 275360.0327 487045.8782 421691.3745 530225.4866 412846.1062 277529.291 158456.6488 412879.4087 204786.2178 298572.4743 706502.124 542080.041 688474.5428 329715.5127 527840.6232 826715.0909 1016612.465 1146696.189 380215.363 632421.7817 524131.1226 1152944.434 826918.9254 1618083.246 1450738.866 522761.1252 1179190.851 802355.7215 0 1420627.919 917924.4202 0 696656.0571 831237.9198 854299.9257 1209568.505 508083.8939 0 328916.8261 0 0 0 380833.6488 342780.8801 291372.5419 415412.6948 343387.695 886794.1958 1167627.461 664488.8959 492585.1733 548785.7611 171759.3794 631353.9608 850081.8946 535109.8585 487044.853 846119.2094 450699.9004 473287.0386 345183.2737 539322.0398 773087.4486 912616.4264 0 0 0 829585.8021 0 2043453.18 0 0 0 0 0 0 0 0 0 0 389398.0136 180706.9737 0 0 0 0 669.4536_271.7 - - - - - 669.4536 271.7 4 669.5642_288.3 0 1117887.02 735467.1576 837800.4388 698727.2646 254213.7704 460294.1998 1405659.935 1445810.804 1129995.445 1100754.15 557941.6665 525986.3876 1157863.41 193150.9843 588982.0086 623956.764 492261.6553 1248944.633 667695.554 707433.3448 527368.0408 213366.5261 293145.4427 68323.75895 136198.4779 0 256051.0425 169137.129 0 374722.1732 0 0 0 0 0 0 0 0 0 195030.6431 0 0 43582.39327 160815.3037 102542.3351 0 453348.479 0 0 0 321307.0121 440814.5799 0 0 452360.2782 0 526236.9777 0 600843.3003 716915.7552 1040911.592 0 0 0 0 174855.1667 96625.44121 0 0 0 336810.3276 417642.3757 0 0 0 1490818.813 0 0 0 0 0 0 0 0 0 0 0 0 0 635216.7893 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 458930.7236 0 0 0 0 145491.9452 0 0 0 0 0 0 0 0 150903.035 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 477843.7886 0 835610.5771 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 669.5642_288.3 C15441 Cholesteryl linoleate;(ZZ)-(3beta)-Cholest-5-en-3-ol 912-octadecadienoate M+Na-2H Unique InChIKey=NAACPBBQTFFYQB-LJAITQKLSA-N 669.5642 288.3 4 670.1644_185.4 0 23827.83854 0 0 0 463562.572 22287.79235 30920.09335 56313.67437 24001.00888 28672.43013 23884.44791 33587.83563 23368.69693 19285.09393 27422.63746 68672.89761 25529.87943 22712.15367 28698.54145 31915.875 33229.3793 26665.8267 48320.05648 0 0 27661.39946 33059.13344 25658.97384 24598.01831 31461.53787 36750.64872 44351.76111 27092.59026 33423.22981 102589.0076 32672.89466 97814.39438 95406.51205 61185.21284 94775.66233 94918.96131 23582.49649 70241.66627 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10197.37303 0 0 0 0 0 86191.24985 44257.06834 84706.79298 117393.5382 38693.71478 0 71572.60038 0 0 0 49545.83188 0 126665.6731 50638.38052 0 43905.11368 210009.5546 20897.66654 142262.0955 0 127700.8338 98821.6642 47540.16247 0 162180.7681 77397.10503 112009.9757 0 0 0 0 0 0 0 0 0 0 36507.76797 44405.89958 105008.9308 89851.26975 48656.37626 100626.6112 67170.00435 23255.02358 78555.16807 38780.98932 51780.15965 22928.33309 61368.91457 46883.49695 58319.41438 25502.96532 22795.71231 39179.62951 0 0 23831.78787 25603.11151 29156.84293 8531.783061 96447.69531 0 22690.70465 17938.13579 46514.22002 25962.2766 20587.05121 52741.56311 65293.08968 78871.3578 53475.06105 68129.0743 40843.02861 31356.17001 0 0 0 0 519713.15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 41925.26183 0 79153.21204 29518.8798 19082.5925 99720.68946 0 0 0 0 70857.00702 0 0 0 98324.8953 116410.2836 87033.59095 45855.96991 52406.92429 54351.28385 61289.62021 57650.8031 91203.36518 108286.0979 138142.9546 147802.4462 0 0 0 0 0 100226.9273 670.1644_185.4 - - - - - 670.1644 185.4 4 670.3316_203.7 600954.2211 487669.7941 470564.1145 478133.44 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 391878.1798 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 877482.754 0 700436.4083 621832.3533 535571.3472 339508.2167 480913.2507 507027.1186 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 967352.2501 0 0 0 0 0 0 721104.0882 675958.0858 333089.3132 228715.6374 459789.1436 401604.9304 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 843903.7884 713230.3859 328722.7473 214842.1904 406024.9909 390407.9513 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 878756.1414 746731.8825 478670.9517 466522.2421 670.3316_203.7 - - - - - 670.3316 203.7 4 670.4771_175.7 0 0 89681.934 127319.9329 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114374.2348 169764.3148 877830.7325 0 203648.7259 221330.8578 0 0 0 0 116211.7865 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168347.345 175546.0496 0 317767.0863 104858.9439 414718.3341 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142166.0501 181274.7464 382353.2468 0 195811.6225 336286.5129 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 153339.7416 218231.1069 414375.676 0 670.4771_175.7 - - - - - 670.4771 175.7 4 670.5743_34.9 1345705.401 0 1535034.111 0 0 877238.5824 4972010.609 375616.5407 1089178.292 0 0 0 863090.7215 1806753.412 733247.3364 0 0 0 2480231.173 0 974387.6924 6777353.008 0 2314802.057 1360258.751 1111424.412 756178.3631 1061442.314 0 0 0 0 871694.0235 0 0 1903814.635 0 0 0 3090922.725 0 0 4711185.561 2399928.94 942791.995 1015231.14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1024655.981 0 0 0 0 0 688157.2118 0 0 0 0 0 0 2652429.647 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1175365.192 262963.3195 0 0 0 0 0 0 0 0 0 942575.0813 1074401.904 0 0 0 0 719403.0748 4268144.926 3298932.564 0 0 0 0 0 0 0 0 0 0 0 0 0 937797.2899 0 857615.0581 1211144.425 0 0 0 0 0 1085366.795 0 0 0 0 0 0 870349.0625 0 0 0 0 0 2878117.413 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1005931.872 0 0 0 0 0 0 0 1241252.867 0 0 1407565.02 0 0 0 0 0 0 1475682.368 0 1283619.242 1144905.546 0 0 0 790418.4751 670.5743_34.9 - - - - - 670.5743 34.9 4 670.6895_25.2 2305275.479 0 0 0 3906235.702 3199646.54 4401652.471 4874973.391 4786915.104 5163053.826 4316728.67 3433585.85 3524243.661 5472367.914 4243681.397 1789924.336 2115741.775 3585449.348 4512647.181 2945477.476 4144397.958 4232944.296 2815217.916 4400653.976 4546991.002 3486484.841 3906912.176 3520891.212 4561873.44 4736126.235 4849158.477 5352650.854 3672828.458 4525300.96 4662472.761 2353195.896 2618175.809 4878312.905 5417600.125 4069661.816 5521149.368 3125266.01 3838129.164 4313969.102 4015388.641 4235051.715 0 0 0 0 0 0 3319812.334 3620501.596 4647100.652 4210824.606 3949403.061 4719610.571 2948137.034 3199059.687 3490826.052 4615546.208 4054106.298 4494798.584 4238769.015 4442053.594 5291790.796 3579948.91 4249358.323 2341377.207 5563083.347 5145310.807 3744663.982 3792934.651 5084725.711 3114547.086 5011768.109 3780820.834 4731693.621 4684284.412 4820536.756 4374754.193 3885274.173 3991843.489 4121465.349 2309001.488 5832703.209 4809272.783 4676424.214 4703432.444 3061724.239 3942878.063 3823320.912 3809734.072 0 0 0 0 0 0 4160625.874 4441156.257 4528022.902 5245360.366 3238503.241 4274131.518 4272509.457 7029169.829 5878292.625 3267696.555 3079542.638 4095919.473 5472586.021 4163599.742 4148643.737 3704193.694 5025611.363 4413564.756 3659347.008 4882366.498 3677712.364 3862690.735 3719837.617 4583346.566 2267320.29 3136963.804 5212179.936 4268751.827 3612102.059 1906024.889 4145991.959 4154893.314 3771249.491 4754996.122 3938764.25 4774519.708 4152158.652 4573287.252 4491298.669 4808893.464 3694884.124 3551721.874 0 0 1512025.309 0 0 0 5540086.529 3542404.604 5365886.025 5913986.007 4326569.879 5325377.039 6247122.216 5542784.192 5077662.73 3439669.687 3883903.348 3859480.891 6018381.829 4829814.52 3309792.843 4099087.383 2936129.765 3275484.336 3983329.104 3144707.253 2952764.985 3938137.482 2545228.69 3912558.758 3020471.292 3095094.256 2863540.624 4144677.221 4071427.294 3299380.782 4723756.703 3525106.417 3029495.048 3553411.59 4448095.965 4194604.69 4761863.09 3478138.307 4052491.755 0 0 0 2583935.891 670.6895_25.2 - - - - - 670.6895 25.2 4 670.7709_27.9 0 2981002.938 1844551.348 1732368.772 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 835663.9206 0 0 844455.4814 0 0 0 0 0 0 0 0 0 0 0 0 913657.8363 561791.4145 0 0 0 0 0 2106513.095 1791238.776 1996656.797 2782261.967 2603262.112 2271873.243 0 0 0 0 0 0 0 0 0 0 704154.1863 0 0 0 0 0 0 0 0 0 638340.0784 0 0 0 0 0 805505.6444 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1807222.911 1502565.401 2351214.791 2187499.704 1380821.636 1468838.998 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1566321.179 2902753.584 2002237.872 2295191.046 1679581.422 1539731.77 0 274038.1267 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2322314.738 2532105.535 2350701.057 0 670.7709_27.9 - - - - - 670.7709 27.9 4 670.8214_26.2 323810.5002 0 0 0 489680.9428 476432.5347 293379.9075 693427.5742 428336.4486 409702.0078 1023858.581 753171.9978 294863.7458 502891.8149 835811.0728 1041033 1649499.369 1299717.63 902021.2725 779166.349 1237540.613 502289.944 484079.0132 478798.3403 496394.7156 382074.9686 434655.7048 1082572.705 597380.6277 402813.7572 311301.6814 397555.347 726005.7458 704994.6268 356551.2417 1471585.296 744160.502 467246.3021 403692.3592 321407.9351 418392.5059 572502.5205 933507.0161 697432.7985 460661.705 503680.8482 0 0 0 0 0 0 464919.6783 523929.2059 552012.8964 1550752.228 658351.8974 458076.1487 486670.5347 796495.0193 780867.2472 519483.0687 621302.2746 714214.1239 868275.4409 745349.7108 467478.7676 672611.7352 565260.1121 438454.0085 627364.6787 435558.8984 709955.6392 584774.5714 391268.6943 846096.6666 538156.7745 514958.0123 438942.2558 378766.8273 365114.8433 1275733.253 610341.9643 1520477.738 750894.4044 358308.8442 427869.0033 345290.6698 392618.7402 525265.2217 680296.369 913167.5361 513563.0701 593009.5357 0 0 0 0 0 0 446760.4778 378549.4921 686135.9202 583582.4841 562745.354 233963.9267 995286.809 261328.4721 351819.5965 498469.8462 1099903.848 1377922.656 319554.4441 1183325.168 401885.9389 741552.2781 883306.9663 501797.3432 440223.6923 531545.1592 433615.9096 499259.4645 602193.1139 652337.6613 1471967.604 1283416.047 332829.1137 599470.7147 564628.0405 1328989.025 370088.2146 617238.0278 629496.7531 1305083.52 534404.5073 374622.6636 476526.3134 367178.4116 507859.8531 629398.3662 517694.2232 443840.9442 0 0 0 0 0 0 289745.4347 367780.7724 653107.6737 186212.2806 291520.2836 333601.7876 496205.7743 349376.0064 726613.8835 810339.5246 1810958.629 543309.0674 376180.9383 534952.4116 410611.0125 660075.1793 461600.3 611319.8628 1631630.453 423604.2117 572452.6663 474542.7375 1829793.51 452148.6405 882379.5352 1243496.019 839845.7075 199472.4323 1017705.871 720774.0143 438374.9792 989423.8625 458668.808 563007.352 554949.8281 600870.6439 453580.3942 442123.1917 558547.5682 0 0 0 454464.6461 670.8214_26.2 C05704 Selenocystine 2M-H Unique InChIKey=JULROCUWKLNBSN-UHFFFAOYSA-N 670.8214 26.2 4 671.1324_187.4 23013.7654 0 0 0 0 12884.6772 25792.98278 0 20448.57275 16435.69065 38765.65917 0 41520.69666 33973.13887 22129.40212 38252.16318 27219.59652 42468.61384 25413.94661 40879.60272 27368.27019 36489.31822 25646.5964 28774.95185 0 0 46222.37897 37626.59012 20059.40717 15208.39767 57508.83452 31654.31974 70561.07582 36292.44814 47793.0918 65901.54494 40051.60473 139810.9845 139185.5748 23866.76017 118237.618 128499.6956 0 0 0 0 0 0 0 0 0 0 0 0 13600.0686 14871.85646 0 0 2809.490987 43289.99347 15269.62677 0 9627.36646 33055.42233 53711.26789 170930.6653 5850.34372 38815.01334 110785.2808 62549.6678 14187.36326 114888.7779 0 0 23594.84913 79621.47718 6480.46729 139693.7704 69784.67636 27588.96572 85794.48261 179573.3858 37473.46821 7654.800145 8218.243972 57172.97238 114258.2696 51220.52303 7848.42786 162019.9435 107730.5792 248218.7705 0 0 0 0 0 0 0 0 0 0 28905.09786 38139.59803 133754.7439 130492.3576 71412.90926 73841.50486 125941.4192 15927.59031 54649.17167 43537.99587 16737.73788 46961.82063 154213.8332 35840.30095 50441.05904 34489.31615 22116.55624 89827.97364 0 141648.9726 21475.23559 11039.36747 23919.347 11391.79829 123619.5872 17691.96095 22397.68816 25255.55483 66934.00859 51804.9737 25432.6938 36007.28075 27404.86563 80309.01674 14155.09234 41322.92755 44733.45303 14927.92805 0 0 0 0 0 0 0 0 0 0 0 4007.958064 0 22942.11397 0 47119.37051 0 0 29418.93124 81729.76521 15095.02067 0 33479.03728 54962.56211 46948.21606 23564.0445 42932.06913 0 0 76018.46093 17103.61436 0 0 30900.79581 28575.38431 86214.37591 82241.92799 10317.52258 45329.27186 123577.0278 0 131971.3991 140621.7218 237124.9984 145639.3043 0 0 0 0 0 52630.64778 671.1324_187.4 - - - - - 671.1324 187.4 4 671.1409_185.3 42302.4954 0 0 0 0 12717.09735 53422.75606 58396.94338 58920.31687 46407.12689 64079.53883 104859.8888 87740.08509 59654.75106 55941.58013 68613.42215 61069.78471 72092.35849 58359.86515 82816.1673 90513.46548 78984.27471 92866.15055 73707.7572 52114.50058 15120.58673 78558.23158 61472.65396 53468.74732 33689.65012 92193.39457 75325.29504 104440.9761 55911.2758 85813.44316 177768.526 86105.07771 276453.3079 248098.4436 131047.4591 238932.6336 189725.186 20620.28668 144482.6136 0 0 0 0 0 0 0 0 0 0 37635.58378 32766.12893 25836.11579 22368.1144 19815.30551 78645.30225 38714.20788 19934.60936 20775.11471 120761.515 94881.13746 204293.7638 67601.14005 58320.1322 217464.8592 140367.9282 56379.48894 148160.5717 15215.99564 10835.36874 51287.31729 112610.2265 25839.41621 219813.7759 138366.8996 30511.0907 125746.851 263737.6374 107968.1335 179739.6636 51846.43182 166698.6289 179632.0946 119704.6492 25838.68278 207300.8074 157559.9055 176425.8038 13161.7937 0 0 0 0 0 0 0 0 0 52337.23229 63677.52136 235127.8796 238195.2291 131264.4792 240267.7288 150663.01 57131.73425 191117.3224 58539.75253 110280.2635 65384.70192 50345.03622 45241.38603 165142.2145 64399.83807 51429.34344 109515.0904 0 0 51591.19897 23934.70753 47678.78884 12923.53857 264973.7895 22785.07558 38725.55676 42591.7819 119535.5704 70609.84777 41045.20863 129822.3423 61627.07394 183019.553 130573.3686 43589.12818 73911.867 31174.10175 0 0 0 0 0 0 0 0 0 0 54321.13085 32021.50456 62962.34256 60358.73124 24701.48394 73080.68082 42223.77531 211795.519 59526.64927 105224.6932 35192.19273 163993.1982 98788.30694 79799.96639 47689.18621 49258.34027 63281.45643 31493.6246 0 104866.8084 38848.15554 49741.91069 37252.16012 85071.94911 56373.42929 100784.7924 91225.86203 42003.93184 69449.00305 135839.1744 137358.4802 180849.5683 183469.3697 237204.4818 243301.7296 0 0 0 0 0 120455.2442 671.1409_185.3 - - - - - 671.1409 185.3 4 671.2642_243.6 178816.7844 100302.2089 0 0 0 0 480635.9377 887755.6738 983615.4968 1109749.908 1394637.648 1081307.96 1387794.763 1140547.593 850830.7102 1250678.518 981734.8291 907530.1004 1296690.24 1047620.835 1401957.204 1085200.97 967869.157 1087777.633 116698.3175 124537.368 1097690.861 1342114.429 974494.7186 822988.7033 1178730.67 1102476.178 1049672.4 1548387.338 1320925.199 1134897.385 946845.4211 1972419.475 1219258.279 1292324.562 557985.8519 877993.1313 344470.832 459234.7875 100174.5364 107129.485 425977.9064 0 64816.86262 0 0 0 0 0 764250.7056 686147.8607 522689.3027 451705.0483 420467.4661 775159.4835 699298.6554 562694.7051 605235.9446 757412.835 751183.659 1161911.592 963953.9542 1565965.877 1201677.447 905981.5381 1035937.572 924915.632 130047.2209 135907.7181 673529.4982 1347072.611 752954.5341 1507573.316 1301681.596 1015002.412 1123413.656 1458826.294 772795.8213 1071640.005 529199.1987 1323588.514 634293.7363 1078941.063 806419.9911 997269.7998 734062.5482 833591.3445 215597.5665 161433.1168 0 0 67026.52409 0 0 0 0 0 462363.5098 453727.2402 1223055.656 1242632.468 809079.5898 1188985.294 763333.918 891760.4788 1235073.202 661714.6913 1020453.224 725511.8287 1156039.161 1430525.459 978178.9878 726800.4306 997692.627 800048.3371 43701.92511 20738.92998 1347150.283 970632.6018 1060880.73 987420.612 1288816.056 798032.3284 1379298.476 755349.6159 1026274.319 1560608.618 899409.9039 673055.7367 999140.0808 1253958.181 1015561.321 707669.5079 1401730.942 804409.7115 19356.18232 43379.00799 0 0 0 678626.4133 0 0 0 0 552748.6546 225718.3184 518728.8238 547715.3529 486199.7326 837036.6885 816108.7858 682666.3453 1124291.815 1099566.5 1285541.073 1074508.234 813791.1514 1381380.7 741897.2151 1344052.606 720927.5224 193072.0781 185658.7995 596339.0891 896177.8126 917463.3284 602001.2967 514579.2786 1238980.12 1501609.953 680087.6944 686956.3324 1617693.086 1071201.34 887934.2139 796708.6173 1058411.534 1346618.925 1945814.074 163386.0797 449613.5824 0 0 0 410374.7924 671.2642_243.6 - - - - - 671.2642 243.6 4 671.4131_229.4 0 0 0 0 0 0 0 350464.3571 159630.7221 94638.504 185255.9352 163896.144 244404.6896 208031.7823 88703.49198 61113.54182 127421.7419 158837.2354 200153.3472 179763.8466 227428.2574 138889.8464 153244.87 113039.1117 0 0 103658.1471 219757.6837 109649.9962 59069.02984 135635.516 307457.3413 77517.13717 190535.2906 116978.3293 205250.0119 50688.39827 336154.3972 203236.7603 159162.4249 0 98452.67992 0 0 0 0 0 0 0 55634.02711 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 123474.5705 163217.4867 121511.9947 0 0 0 0 0 186646.5823 0 0 0 0 0 0 0 173896.6131 0 0 0 0 0 0 0 0 178654.4236 0 0 0 0 0 0 0 98225.76212 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213147.8234 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 671.4131_229.4 - - - - - 671.4131 229.4 4 671.4558_212 0 0 0 0 0 0 71133.15594 463002.7239 565501.1697 309734.528 449707.5566 562168.6536 940612.6954 635271.4526 662790.7386 414569.7727 330427.9963 530087.094 852755.1131 498545.8606 246028.9629 375082.5578 0 723412.8251 0 0 297356.3434 1035962.166 0 0 776674.2474 331471.7328 0 305831.1149 585052.4112 0 480311.6191 0 152320.5148 557042.2605 340940.3468 341971.1051 250686.1216 291566.6195 0 0 0 0 0 0 0 0 0 0 851173.9799 167388.5425 0 482724.3165 606284.3491 462173.1549 432417.8956 243725.1893 661678.7758 0 530489.0698 518295.3495 637012.3716 399423.3476 617484.5008 78983.43289 1065576.762 675412.5277 0 0 225670.6875 629483.3288 570085.7544 339727.278 395411.7079 76398.45589 432640.3871 170776.4419 647871.1433 386723.0771 456848.2212 448922.1755 573449.0269 262888.7516 432704.502 203707.2996 251172.2839 547806.038 0 0 0 0 0 0 0 0 0 0 458039.0235 684911.9751 251487.1611 112320.9156 724505.4503 1047205.469 1076876.802 481281.0003 235915.4336 55697.93855 476468.9098 420390.1374 485919.9196 533478.9362 458319.3005 701037.2498 387098.5589 541962.9901 0 0 409280.4878 562723.8475 422512.9026 221540.5561 185515.2751 472345.5001 489884.5057 249075.7772 285539.158 442186.018 899007.2949 836233.5706 279093.7861 204495.0383 228950.8819 271852.6276 577165.124 624785.2009 0 0 0 0 0 0 0 0 0 0 653918.3095 126357.9863 0 113484.3048 552113.056 151845.0476 0 0 582410.4684 132640.4215 361385.1081 144936.1126 0 412273.6259 806373.3387 554652.3456 662737.8149 0 0 509102.0746 131066.5629 791346.2229 329222.1469 508048.5025 540712.4098 685889.7697 401221.4226 1065690.958 513631.991 561939.8436 446273.9179 657341.8641 291429.2488 223352.2546 0 0 0 0 0 0 0 671.4558_212 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 2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;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=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 671.4558 212 4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4;4 671.7082_25.6 822383.14 0 0 0 387137.0493 1107637.31 355733.8161 725325.7292 526423.7238 360309.6027 1051330.825 717719.6611 0 2178438.729 914979.8796 0 0 568737.3541 580878.0824 658830.191 0 588181.0839 941421.2382 792432.0128 580989.3542 445974.6309 722021.2079 1570223.39 670009.0625 1368402.086 1321002.626 482576.5035 1322304.64 961028.3204 895360.8823 568819.2224 1396986.819 594039.0901 384397.9192 717738.879 772347.5575 536836.7612 782231.5256 293412.9865 640714.035 1242315.24 0 0 0 1741820.478 0 0 502496.255 404490.3522 540202.6527 952137.8276 603096.8073 602037.6478 634762.4456 1596106.3 454346.6185 1010566.451 556685.0614 1994084.306 722828.9918 781316.4282 519468.2403 549992.0632 533237.3143 679844.2814 887594.2664 791955.1798 2049594.545 479062.2839 839547.9495 518997.7382 671063.6951 869039.1052 683404.3079 836478.0294 1024932.13 655283.8604 495959.5611 643084.1864 736298.1738 1073050.506 765963.6483 877069.9612 793465.2372 622589.2638 587809.7282 686217.7832 355939.6232 652188.5077 0 614983.0783 0 0 0 0 733811.9082 718377.5038 624335.717 998538.9867 1098535.619 962494.3246 1430204.21 1698851.439 1592048.251 450496.4341 1568323.926 1249882.991 560695.0585 332835.8356 612098.0794 323305.4213 1393269.815 682911.7388 561232.1305 635967.8415 894076.1015 740440.2325 933808.975 713573.3232 0 340340.1102 914735.7889 488410.8674 362909.9679 0 870441.1301 387107.6767 344577.2757 943316.5757 576217.8659 677349.0034 1040794.673 811999.1387 886962.0359 1297200.462 563106.6545 502665.6144 0 0 0 287797.4332 661591.5971 408700.107 765453.2824 481798.9167 527453.523 736458.1612 621374.6495 747446.4052 568757.2295 677368.2785 623044.076 560146.0288 2692740.887 561616.2233 583087.7615 562261.151 599650.6363 632279.1646 1916556.332 962327.9571 501677.0285 560225.464 907479.4825 915501.5748 1840257.358 623842.292 609422.0196 3611890.911 1022841.017 485733.748 652812.9386 555492.846 730502.027 859784.0367 1051814.884 727752.9265 605037.1988 621431.3275 508109.5589 636303.3069 497279.3264 453679.9438 702128.8616 0 344687.3913 671.7082_25.6 - - - - - 671.7082 25.6 4 672.1344_185.3 94620.35965 0 0 0 0 0 147664.4668 209890.5729 251733.0593 244372.3855 385236.2505 368907.0372 466184.8193 345650.2522 323565.5808 408448.5771 328222.8264 372861.7801 314114.4756 442550.8733 519311.5132 517846.1503 475368.5848 348141.3986 92767.23641 90236.19511 426607.9483 310208.3133 387846.051 30919.61617 499421.5004 448397.6038 561359.5097 351808.1919 450115.2906 677605.4538 526065.6675 1543995.628 1366783.284 754704.3902 1456565.25 1319009.272 158389.4102 140611.6163 0 19943.37935 0 0 0 0 0 0 0 0 83255.18982 86347.81857 112873.6543 111738.0539 103079.1004 428482.3075 207331.2416 110713.1134 132731.1445 405895.9674 400431.9078 850243.4011 296029.676 269899.9267 1003823.442 714016.6279 248701.034 784289.5379 57519.74624 118299.5553 257445.2083 600575.6372 132763.4521 1039957.617 683617.9469 152212.8994 660236.89 1392706.816 506577.9884 970592.3735 261612.1294 898632.0895 932020.8798 633947.3833 136521.0583 1187979.982 829642.5811 867949.7628 25735.39862 29954.46976 0 0 0 0 0 0 0 0 80325.01265 133839.9591 1061786.338 1064106.294 595674.483 1074331.325 659433.1151 261775.294 1091062.758 322673.4433 688014.0266 349083.1622 195903.8269 189835.1069 788628.8802 323682.7441 268719.8576 593262.6845 0 0 208402.8933 115663.9345 218813.9986 80229.34433 1440833.321 118517.7205 211114.1336 235769.2954 654044.1185 340637.5626 155686.7773 563341.9382 405471.0284 989277.8806 649288.4462 197256.0987 447369.9271 117061.6487 0 0 0 0 0 0 0 0 0 0 208385.488 0 114196.8629 201841.7338 90442.79928 398046.3861 0 0 276290.0243 627612.7299 193180.673 1194339.449 757833.933 430943.8377 158413.6556 272961.9671 311205.5766 0 0 752938.8606 259338.4177 48063.23455 82538.11513 209740.9369 286365.7287 637225.2906 536176.11 115620.8242 444219.6182 549341.9967 651312.5318 755813.9141 943780.9121 1185278.276 1327128.496 0 0 0 0 0 273356.5984 672.1344_185.3 - - - - - 672.1344 185.3 4 672.2688_243.7 0 0 0 0 0 0 145606.5014 293861.5635 320654.6073 386731.1672 513383.4666 412334.0675 544377.6755 364494.5977 267487.473 466604.2188 341178.4937 350632.9257 415523.9507 362026.0868 504244.1824 317491.0596 297414.4372 354066.4119 0 0 406275.1548 425521.3322 329254.0145 244035.7413 377573.2286 378988.321 343668.5119 522504.3161 413071.6799 357362.7343 307160.7539 685829.4091 400383.9112 407253.7368 192135.1234 256756.2099 72986.89525 190556.3122 0 0 0 0 0 0 0 0 0 0 197873.5691 245873.2421 179175.0748 160512.398 240825.0805 261169.0732 240950.0907 265393.7833 217463.6384 231531.491 234409.533 374202.804 380665.757 402983.9265 337863.1341 319666.0849 302888.7433 284887.2858 115371.4537 93274.86125 229178.7724 376593.7981 232384.0881 423293.8574 337413.3084 306018.5613 345964.9137 382166.932 309447.912 319222.2287 192729.8942 349042.4101 225779.2696 440391.0985 255839.2878 329696.7426 222651.9097 263167.1283 97928.67907 121681.6557 0 0 0 0 0 0 0 0 52133.86266 119286.9734 327616.5443 296385.6729 280988.8303 358083.0751 230407.6106 274495.1721 733383.098 163996.4809 292093.8332 319880.1707 320692.1722 477095.4253 290259.769 348084.8656 300072.0419 211045.4942 0 0 384215.9894 392872.6313 319082.291 261053.6056 398323.6325 202868.4039 376364.2881 387974.1441 282837.0163 467567.9413 321211.7355 235033.6654 381472.8366 336589.1606 321440.6258 175018.5184 417270.3337 229310.2318 14166.02682 0 0 0 0 0 0 0 0 0 134441.7848 148886.9559 126703.793 151982.9159 173600.321 269117.3673 223221.9985 199007.4514 316765.4987 340711.1127 378646.5319 291800.5225 249923.8831 593345.5616 306318.7988 390012.1844 383865.4779 101759.3686 80381.53701 202204.7017 307107.9824 309422.6859 196367.4445 177990.7417 496826.1818 441537.5323 222002.4046 220479.8205 663934.9183 320340.3123 309632.3128 307943.554 492540.2809 394004.4901 606664.7956 72383.71366 76782.64862 0 0 0 0 672.2688_243.7 C04806;C10606 17alpha-(N-Acetyl-D-glucosaminyl)-estradiol 3-D-glucuronoside;Maytansine M+Na-2H;M-H2O-H Multiple NA;NA 672.2688 243.7 4;4 672.2851_204.2 0 381401.1951 75888.36594 66917.32613 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174217.7097 140833.4093 154255.3057 138384.1304 118162.1269 147013.7497 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214212.4212 173334.622 171485.6719 102015.1093 140417.3127 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246451.9041 265192.289 149341.9866 90774.42501 71619.58916 47434.6231 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 248871.2869 225284.8909 234063.5213 0 672.2851_204.2 C00992 Aquacob(III)alamin;Aquacobalamin M-2H Unique InChIKey=YOZNUFWCRFCGIH-UVKKECPRSA-L 672.2851 204.2 4 672.5099_31.6 0 36185.98115 83413.24484 59003.57393 1370183.141 241385.591 215224.4586 2114093.003 1203986.374 204526.1411 1441486.39 437231.7144 373796.4941 2015764.353 353768.6031 271494.9982 825430.6912 344964.8958 817800.2558 205575.0216 218979.0163 187690.3042 1198440.097 200098.5097 415880.3823 799343.8207 174195.484 453879.7576 951383.4435 2100918.047 330681.386 420607.1454 505137.5655 462006.6616 201818.4894 572230.1558 237781.2024 923374.1008 567244.628 674767.4908 477075.7898 255883.9887 239545.7173 214844.9223 1970271.549 618652.0566 69857.21616 93864.53469 0 0 60039.20051 138969.375 708502.4295 204367.4597 310657.8973 203866.1391 269961.5066 1129956.119 367169.194 722845.7169 291652.4232 749936.0563 1138773.94 0 342619.7034 280504.4602 849607.0639 677326.8501 1470237.247 301610.3441 608952.7092 846998.6746 691700.5782 437640.8908 296343.1481 333406.6289 382628.324 216320.1992 323505.7842 272020.0604 282941.1449 279455.6823 1109311.127 324160.7354 401194.3103 682200.695 366277.3759 807986.512 374830.743 462776.8408 876714.5263 620289.0241 812945.4957 789629.8057 3207807.892 34295.62514 0 0 0 0 1576268.247 1941763.572 201701.9395 340778.0746 605469.8366 644761.0681 323878.5288 1567047.194 492078.7285 1465539.433 758032.5839 267692.3044 208191.4914 318339.0376 776464.9752 257334.8218 998611.6236 416170.3979 494962.2993 825465.0377 218536.2255 523193.3675 338856.0988 214925.6914 185865.976 294629.7118 334479.1419 334861.5945 1485252.737 3489540.207 1304022.44 335137.2031 219687.5291 324681.0721 370728.9652 270929.492 496178.2555 335468.0549 312689.0601 365006.1396 1223876.474 226659.6997 0 0 0 0 0 1277858.319 256828.0177 214310.8759 1010364.996 481923.2672 336842.247 368148.9006 317834.9077 302431.8586 297232.9309 592143.0003 273203.9062 830826.1051 268725.7277 371481.3468 3808182.093 811321.4723 594516.3805 485770.4048 382921.6338 319083.9407 259486.653 406727.2027 425702.6456 257196.6383 619301.313 274156.0854 732691.8356 1110336.206 763947.7451 327768.8159 420628.4037 427386.6292 291286.2506 775770.0636 1130604.177 344756.5348 3390151.113 359576.0252 327045.3482 144346.1793 131539.4226 0 1029227.351 672.5099_31.6 - - - - - 672.5099 31.6 4 672.6397_25.3 2467879.682 1521134.996 2572392.498 2491079.921 0 3217540.868 3085647.572 0 3878251.774 3077217.782 2832115.965 2303397.932 0 3764700.392 3093061.793 4703055.176 3227472.229 2163954.205 4403530.168 0 3860695.723 5653020.546 3320766.118 3197767.821 3601060.518 2584976.928 2721489.649 3552136.959 3621552.101 3593001.312 3394647.359 4280624.517 0 0 3343128.441 0 0 4318644.145 3021702.5 1709797.901 3686143.714 0 3306656.637 5192309.719 4499031.859 2459056.678 2288774.868 2179074.445 2186795.034 2655029.06 3718240.258 3068396.365 2066422.786 1991342.454 4791931.22 2421674.254 4538580.434 2298417.177 2917282.927 0 3555899.403 2277660.54 5343140.764 5724584.584 4731173.332 4819219.038 3221059.731 2720095.238 1977213.24 2024725.942 3674824.036 3112238.436 2249655.54 2179640.068 2805796.542 3773579.339 3026980.819 2466093.415 3072757.793 2634664.457 2838921.769 2829865.219 4178536.114 5208175.239 2854907.851 0 2710472.375 3048513.722 2798212.628 3349874.034 2803812.959 5437814.266 3836336.602 3318689.655 3653690.599 2432525.616 2047869.53 1356564.946 3139264.255 3420167.29 2342298.223 1867370.587 3073642.119 2403385.372 0 3042405.927 3059238.932 3980168.48 3895504.129 4308673.747 2951022.432 2547364.353 3620056.442 4334353.336 2991499.1 3346428.942 3455935.686 4598248.34 3126888.99 3763802.288 2116268.085 2964151.382 2974413.127 2787551.321 2969800.544 0 2049592.843 4417502.313 5312173.263 0 2093812.016 3045360.82 3950102.832 3388822.881 4515429.231 2544213.21 1782960.944 4214867.393 3380253.623 3713888.197 3371407.388 3128820.874 2609211.102 3349895.687 1866651.698 2074054.526 3226861.492 3370557.534 2772124.141 2025464.716 3328475.817 3092739.965 2629738.865 3584972.218 3962828.629 3726309.194 2302985.691 5622699.286 1501879.762 1695287.89 3975714.882 5541720.428 4414531.953 3966685.739 2865181.934 0 3307951.573 2507816.158 3012667.867 1552869.004 3470985.829 0 2727027.282 3465038.008 5645428.41 5235992.174 2824812.91 3576291.989 5304185.955 4175477.262 3202458.656 3764235.994 2061929.509 3285455.809 3906523.907 3229285.179 2700332.425 2671312.63 2667847.745 1556012.348 3918232.099 672.6397_25.3 - - - - - 672.6397 25.3 4 672.6855_24.9 0 0 0 0 0 0 1044157.901 0 0 0 0 0 1846472.693 0 0 0 0 0 0 0 0 0 0 0 0 0 626693.3665 0 0 1332186.381 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1163288.755 1219662.61 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1353213.288 0 0 873209.2947 0 0 0 0 654846.3411 2141947.431 766648.7851 0 2029627.022 0 0 0 0 0 635020.965 0 0 0 0 0 0 0 0 0 0 942759.2723 0 1530947.408 0 0 952808.3322 0 1152333.645 1178310.495 0 0 184398.7342 1048313.96 0 0 523885.3116 1667513.899 754461.9872 2123198.801 1945497.302 1773814.295 0 0 0 0 0 0 0 0 0 1421597.851 0 0 1131533.403 0 0 732327.3824 2686426.315 972847.4679 1564734.772 0 0 0 0 2627055.09 0 0 0 0 0 0 0 832576.8204 0 0 1947667.956 0 0 0 0 1908275.806 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1816201.026 0 0 0 0 0 0 1809459.564 0 0 0 0 0 0 0 672.6855_24.9 - - - - - 672.6855 24.9 4 672.7066_25.6 0 0 0 0 1464857.148 0 473356.2543 0 0 512442.9312 0 0 0 388781.1685 0 0 0 696288.753 0 0 0 0 0 481557.1661 424483.4684 1193596.825 391864.0145 0 0 614640.0627 1751467.576 0 0 0 502181.3312 0 0 0 0 0 760297.8878 0 0 0 0 618251.1563 0 0 0 0 0 0 510435.9611 1371609.32 2601202.464 539035.5838 0 595580.2148 1766538.86 0 611451.4203 4079421.833 0 725521.894 1068625.245 842934.4868 694075.9054 0 899368.3587 877103.6573 613884.7472 657493.8203 623770.171 642979.4132 730587.701 636680.3466 607461.9641 648394.1824 640524.964 844668.1146 819511.2527 664221.7233 590997.0261 738882.2058 579478.2612 0 654135.9037 709529.2794 818557.0208 1176931.81 652865.7245 535490.2289 672529.0079 688572.387 0 0 0 0 0 0 603130.8882 490937.4271 662350.8965 648447.4046 0 698919.3363 590207.7873 981846.534 871202.0759 0 0 617247.7025 732254.1205 0 522683.4426 567597.0993 650880.1719 703936.8724 876597.5718 733004.4654 661793.0622 1204646.546 659923.3322 0 0 0 2740624.144 579361.0493 0 0 603870.0837 462421.7222 0 595245.0205 4407632.799 675664.2213 605347.9174 548304.9868 667265.3021 665903.4207 521128.1216 511872.0105 0 0 0 0 1643396.535 0 632714.7885 783428.7556 603314.908 827713.8926 655400.7231 603836.5395 866516.4086 662799.4246 552106.4862 0 0 3889783.826 866210.7509 0 557149.1523 0 0 0 1020960.041 658552.0176 2162006.866 0 0 0 465007.5331 966968.2117 0 0 560642.2527 0 0 393919.0048 0 627689.5101 573163.2377 1030569.041 1344285.514 699941.6426 578018.9859 0 0 0 0 672.7066_25.6 - - - - - 672.7066 25.6 4 672.8192_26.2 0 0 0 0 539809.4479 437447.9183 241679.4761 690420.5607 413855.4135 426999.2942 821947.2501 683953.2757 286774.7054 489150.9896 1016784.19 1187550.954 1695386.689 1060754.132 1031714.836 753754.0992 1869209.666 447589.0913 437643.9219 509549.4961 496906.575 465598.4063 436734.5985 929633.5886 543322.2637 265749.3756 1278161.143 385137.7074 861113.0258 689715.0034 461638.6913 332003.2836 752681.2085 539445.9958 276442.519 692057.6199 359949.7283 513447.9427 1038497.334 548646.7954 511881.3006 390347.1875 0 0 434616.5405 0 0 0 433527.0139 386957.7226 526460.6401 1059326.924 716616.4382 893767.0738 1621020.936 628407.5619 575667.4736 666097.4066 752782.2568 867995.1673 1283417.625 416437.0669 401344.0992 583651.805 455262.8355 362856.2396 610715.2945 416983.5174 847701.5089 619540.3649 1186991.675 626418.6495 526214.7523 455651.5353 450898.9998 373568.6406 1251381.705 454672.167 473604.9278 350205.1197 644520.2319 1228424.81 328214.746 1703073.356 368967.2827 462954.9697 451997.8761 840093.329 497219.1168 448312.846 0 0 0 575748.7716 320610.208 0 345707.3371 331356.2535 797991.3633 556229.3438 549781.548 1012507.55 1534738.158 1329652.346 331404.6857 596468.4749 1151771.937 1497229.338 461476.2261 1350278.975 296225.2423 834364.7649 838169.8489 622540.9858 286564.0774 459654.3342 691561.0389 342042.9171 520704.1368 641983.7644 1554854.775 1352260.483 1350717.392 585191.7812 620139.5925 1373155.384 414493.6524 772039.7222 582536.0137 220090.2929 248714.9686 387360.2664 532305.1155 331344.0402 465539.8957 622703.5494 477826.0842 342130.9373 0 0 0 2302867.393 0 0 489823.2251 280739.8583 583237.4136 241746.3533 773364.8467 243012.1604 483650.4669 302939.064 357281.4036 636573.9985 1676198.719 390430.2923 279128.2717 544928.4945 446729.998 712212.3334 751292.796 572694.6265 1047944.504 821558.2184 1527241.192 519477.4032 1369664.199 444252.5271 680992.5085 1250055.678 733653.1212 1909062.115 931316.3317 703418.5422 284339.1641 838873.0328 345479.3721 430258.0979 572813.5779 555079.1522 321754.7171 426375.3596 434656.8393 0 0 0 475468.2501 672.8192_26.2 - - - - - 672.8192 26.2 4 673.1357_185.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 58484.52678 0 22630.26811 0 40354.86275 35713.41501 49183.78975 56893.32431 0 0 0 34886.75625 0 0 0 63789.41608 38600.77348 89270.46196 0 0 95530.2049 43637.04824 320947.0307 307559.9165 144936.1165 308940.9851 254056.3943 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45875.22003 0 0 85436.80922 50408.60105 39357.45574 77888.98338 0 0 134314.1139 73494.75664 0 39644.9848 0 0 0 60084.01017 0 93079.2863 90886.12457 0 63842.2106 122794.1344 72208.02649 91839.97587 30905.45641 62641.09938 87353.92047 66705.83438 0 113110.9161 80416.71753 85981.00687 0 0 0 1138269.037 0 0 0 0 0 0 0 0 199365.5891 144681.2704 40617.41961 162042.9644 91963.92264 0 140842.0631 0 66163.13029 0 0 235817.0064 83964.11214 0 0 40318.47933 0 0 0 0 0 0 171149.4154 0 0 0 18780.39302 0 0 0 0 109563.5058 79268.08302 0 24759.19876 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17331.40785 0 0 0 65139.6997 0 111185.0934 48044.07911 33000.3293 0 0 0 0 0 18983.01026 0 0 0 0 0 33665.79198 41939.98648 0 0 0 42018.58703 80431.14034 98076.63456 198082.9602 133407.914 0 0 0 0 0 0 673.1357_185.3 - - - - - 673.1357 185.3 4 673.2324_20 0 0 0 0 629675.7861 674247.1332 7000.250664 0 1606430.381 118545.5404 219870.1478 431323.3481 371440.6021 72146.96141 58822.54638 173234.1443 172041.7888 0 114341.0342 26369.21155 106205.8034 199178.9641 58735.78454 202656.8744 589367.3373 505629.7679 510111.3612 143570.9601 35185.31615 322334.5028 145827.8696 226017.0176 347930.6226 172343.6649 90731.89825 442950.2609 154411.2322 115809.0996 29511.91817 250547.2061 46385.30558 204267.3393 132731.2389 149456.4426 537534.4374 563584.7484 0 0 0 0 0 0 0 335469.1711 184106.4384 0 32997.33411 87302.16847 62097.01636 188418.1205 94517.64489 67615.1017 904951.5962 164564.1233 0 62570.06662 0 289138.6124 486832.738 198638.342 113217.3131 425878.5024 72742.73285 0 630802.7047 353022.0887 279271.3014 0 47556.76973 573803.9034 155287.9165 227192.3896 226218.757 722678.7421 117777.6177 411234.8021 317883.7156 440120.9026 64775.54871 519449.0108 47623.51403 364592.2138 639730.5897 722364.2096 0 0 0 0 0 0 106863.3171 99691.8828 205853.16 150895.538 269227.0283 105638.0363 240173.9656 126019.5369 121250.6602 1877134.565 303850.9185 101546.1584 331397.4999 147609.1405 159392.7323 121834.7099 131996.5166 206301.6688 159332.0213 222699.5361 118012.502 116376.1274 131941.2178 139728.4693 427188.9528 285810.0878 154072.7498 302091.2392 427022.3504 352050.7884 297202.1169 303348.2874 730003.6852 126553.2295 348285.2912 128264.9047 141242.9512 140150.1522 124172.7914 200876.9715 294290.5748 286411.0801 0 0 0 0 0 0 0 0 114163.9367 0 18522.47353 0 234745.6641 150788.9429 164834.2302 143753.3152 94425.45314 458388.639 369186.9514 639030.9055 613749.9528 267559.5877 57914.4803 980178.4027 34091.12133 0 0 371415.1165 225925.585 193361.1798 38867.53516 328649.2488 474448.138 635525.7934 463508.2818 42815.7964 403536.3726 322926.133 237071.4914 327872.4677 233187.0211 662766.7636 421126.2885 429647.1714 379880.1119 0 0 0 0 673.2324_20 C04886 alpha-N-Acetylneuraminyl-26-beta-D-galactosyl-14-N-acetyl-beta-D-glucosamine M-H Unique InChIKey=RPSBVJXBTXEJJG-LURNZOHQSA-N 673.2324 20 3 673.2365_284.3 0 0 0 0 0 0 135616.8652 182711.4019 209231.194 133142.2269 195920.7699 447989.736 179588.2185 0 0 268361.8638 351737.9506 0 246596.0146 0 228946.3468 206045.1587 224017.4045 92937.67246 107218.2952 334562.7528 162248.4967 377370.1141 0 129050.6934 116634.6761 314656.8876 135420.2991 149496.037 275213.6419 360742.4053 0 0 422548.593 193216.9071 318882.7516 222796.1064 0 110221.0125 289695.1441 133455.87 0 0 0 0 0 0 0 0 0 326773.6857 443791.7539 489686.7466 157909.5606 199673.8147 252115.3352 254436.4646 173164.61 0 169588.6134 109298.0107 316689.7396 174317.8519 358475.6047 95236.56767 340975.8682 170742.9269 683498.9043 111220.4974 227860.998 240451.8209 181971.1848 340315.0357 216245.7067 227935.6542 174091.0257 156542.8877 192189.6192 164495.3812 226283.2159 157634.1543 163257.3026 217064.7817 178452.1627 530850.5361 600852.6968 158954.7475 158193.54 234244.6395 122773.8133 78184.23264 0 0 0 0 41194.6667 0 155034.6426 484190.3456 708465.5984 266395.9718 101927.3374 142630.2518 222010.9145 180016.9814 136411.9404 191250.8519 193370.235 226438.858 222797.6251 177981.4018 203496.5617 264269.1506 220881.8001 176007.3111 263700.1305 573780.3946 217756.7763 231044.3259 166861.8312 215086.2247 255908.1499 300135.27 96112.91871 251920.7941 160415.6638 262368.4498 103203.9756 205820.4944 526150.0631 244918.7473 184311.5338 161188.7378 591372.1662 212366.5813 299932.4559 110616.1135 333462.7415 135810.8122 236238.0292 0 0 0 0 0 29037.98182 187212.4802 179827.8798 129403.9953 256280.8596 176365.8332 292871.5783 158945.3276 196563.3032 359801.9149 179903.7151 192101.8425 225022.0591 243735.4285 327460.1715 241576.5035 215707.5051 749438.5917 497955.8923 258340.5026 236350.0954 333601.366 319549.1203 268692.7546 282033.7238 293158.0672 290482.5829 564805.2647 438985.6984 245857.718 147321.6435 193592.5375 280597.9819 175411.4807 160104.4721 302852.8968 337761.6836 242090.8648 154329.2654 164720.9006 0 673.2365_284.3 C04886 alpha-N-Acetylneuraminyl-26-beta-D-galactosyl-14-N-acetyl-beta-D-glucosamine M-H Unique InChIKey=RPSBVJXBTXEJJG-LURNZOHQSA-N 673.2365 284.3 3 673.2621_243.9 0 0 0 0 0 0 436191.9712 924237.8492 949890.4372 1079595.198 1403028.594 1116087.529 1494724.324 1143772.653 567992.9046 1261067.004 914934.82 896736.3257 1507322.944 918489.0035 1533872.735 994608.9282 764485.7789 949671.6455 0 0 1112720.206 1346487.484 877798.0324 784207.3822 1195613.902 1178050.083 1008412.364 1569616.272 1264962.979 1023382.389 946898.6359 2145431.099 1248062.956 1371256.136 635980.0993 868304.3194 0 308173.6821 0 0 0 0 0 0 0 0 0 0 702590.6733 0 0 0 458165.5559 0 695626.0429 0 581529.0475 719954.7661 825437.4108 1019021.71 976088.3422 1430343.858 895425.936 619644.3679 1335732.513 1083050.452 381504.5717 203102.0628 693035.0002 1489246.553 0 1176612.461 1429335.588 902389.7108 1500156.139 1183830.335 1022123.09 1332825.344 473755.4453 1315714.281 516701.005 1220190.488 0 1476991.61 966722.6019 705307.4823 167754.029 278175.5682 0 0 0 0 0 0 0 0 272249.4129 0 0 1313630.637 574635.8232 1314530.542 864468.0088 868329.3381 1093018.34 538597.8629 884445.8278 814111.2829 1079255.337 1590781.501 807935.4935 739770.5724 951104.3672 562859.6245 153922.0637 278211.0783 1098090.326 724951.3491 975054.1254 804750.7629 1021749.037 712879.8429 1133907.484 630595.254 775961.2995 1514367.585 0 864658.1327 0 1320649.983 0 576392.0163 0 968933.8496 203890.1941 0 0 0 0 0 0 0 0 0 244818.1643 0 0 0 0 0 1080564.861 0 1038747.233 1001419.273 1346011.409 939879.3946 648898.7057 1375790.908 985766.8201 1395801.665 637797.9191 255813.0625 278789.0022 744972.3185 849380.7289 826172.4487 500872.8713 688973.6257 1277180.884 1616085.125 874030.9329 640239.4906 0 1091662.579 918694.6569 804666.9765 807334.7502 1361719.721 1852464.848 281606.5542 0 0 0 0 0 673.2621_243.9 C07655;C09208;C10570;C10594;C10601;C19252 Streptobiosamine;Haplophytine;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-;Magenta;Fuchsin;Rosaniline hydrochloride 2M-H;M+Na-2H;2M-H;2M-H;2M-H;2M-H Multiple NA;NA;NA;NA;NA;NA 673.2621 243.9 4;4;4;4;4;4 673.3381_289 0 479407.6791 520361.5693 520133.1326 550867.6995 538968.6548 0 369230.686 0 596012.7594 602378.9359 0 237122.4125 550909.7265 130468.2253 550115.2819 544215.4688 336232.0875 0 498956.9813 510319.1659 0 446255.8857 0 561082.7296 595588.197 832419.0004 402564.8221 658645.7683 694008.0428 0 592919.2608 627651.5833 278304.7394 809165.4534 809807.6069 660670.7434 486426.1769 708694.4222 794844.2113 732214.5917 659926.9118 671911.3662 0 0 773963.6043 790359.5308 581476.8636 867996.8325 747675.8073 571534.8883 717460.6566 1119828.017 840116.7235 741727.4949 427891.3065 598370.5384 874980.8443 625613.3355 546081.6324 879229.6205 693899.952 358929.4595 0 0 269079.2448 0 0 290935.3915 0 0 0 0 0 95534.56405 0 0 0 257465.1248 0 0 425550.4043 0 315079.1327 0 0 0 0 666682.6498 0 0 0 0 0 0 0 116037.5456 0 0 0 0 0 0 0 0 0 426408.6087 0 0 0 0 0 0 0 0 0 0 0 0 599340.9977 0 417972.1787 0 0 0 0 0 867462.2536 0 0 0 0 566825.7908 219433.5433 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219454.0575 0 0 0 0 0 0 203512.7657 0 0 0 0 0 0 476505.7984 452431.4092 868974.9919 580847.444 0 998083.8023 1017777.482 0 0 908735.9245 0 0 0 381654.301 0 0 673.3381_289 C02993 Kyotorphin;L-Tyrosyl-L-arginine 2M-H Unique InChIKey=JXNRXNCCROJZFB-RYUDHWBXSA-N 673.3381 289 4 673.346_264.9 1926001.024 1890754.992 1380068.376 2085150.804 1216283.271 3329474.658 2703222.024 589003.9283 2557733.574 1328655.03 3499218.544 923229.135 1110344.694 2927719.905 656067.5113 1761801.068 1176037.678 1099500.983 587145.5309 1541467.586 2019562.03 3015915.129 3200736.597 2414924.293 3478824.307 4440480.209 2022491.301 3347173.847 1392682.651 1361967.238 2280322.231 1994057.076 3665571.661 1515157.244 1977994.468 2671336.986 2093845.325 1536854.592 938081.4273 849885.7072 1600720.441 1691698.05 4599509.403 3770327.712 4704537.391 6516928.92 2394936.969 3104531.159 3045196.425 808442.8005 1610820.887 2799571.852 2692869.35 975213.1212 1635257.389 4048932.246 4848489.832 950783.3801 4188023.166 1698567.039 2713694.645 3410859.301 1707781.526 4715957.304 2213137.788 2145428.713 1533824.731 4085893.034 1593752.344 751776.9466 2385444.131 2615854.334 4399200.878 5179175.456 3579476.683 2374094.164 1064134.66 1548552.465 637101.1778 2597707.91 5127707.741 4131855.152 2001159.76 2440688.348 526433.3939 2201550.11 2825397.253 3628418.367 949308.3648 1083699.163 1946231.897 2692248.029 3981881.857 3395885.672 2145636.532 1643569.074 1449287.671 1238036.429 776348.2436 2623204.923 1668146.168 1717325.256 1481034.388 2309496.365 3261349.605 1800002.792 2221113.628 1624764.564 1680177.83 2373117.825 2345017.333 948269.6194 3156951.739 1914469.011 2026713.497 1442760.347 1460334.532 1416451.038 1107337.758 2061588.166 4236387.113 2775921.561 1996303.712 1240257.218 2139183.494 3557037.364 1850785.189 3263290.709 1067968.913 3173885.924 3556753.899 2269071.77 3081490.271 3496765.197 1346839.022 894109.5829 3251450.701 3137202.12 3170173.481 4123982.943 5834657.798 5456421.637 1953835.652 2256192.392 2198878.022 1078534.402 1459331.818 2082190.377 814862.7246 1765643.91 1058642.348 1596934.748 1464670.872 1845691.474 3268255.868 3199044.964 1906661.64 2813163.866 2344584.406 4074559.938 1793882.49 1826211.497 2594927.969 2417215.913 1316153.192 3621440.205 972645.2652 3944658.775 4032758.978 2283846.132 1296971.324 4071505.244 1629343.426 3823054.277 1397239.126 3360851.978 1067583.246 2149641.117 1447700.551 2978729.428 975937.1282 1705703.143 3445443.199 1863393.086 2426341.481 5826716.105 3566527.984 2447806.917 1931297.849 2412635.058 2063037.792 673.346_264.9 C02993;C11258 Kyotorphin;L-Tyrosyl-L-arginine;Bitertanol 2M-H;2M-H Multiple InChIKey=JXNRXNCCROJZFB-RYUDHWBXSA-N;NA 673.346 264.9 4;4 673.4342_188.4 0 0 0 0 0 0 0 25002.67916 44614.6582 0 65371.10775 59952.40904 143064.9655 10164.24973 21897.8414 9556.480506 0 0 120421.0626 8473.848315 30328.1589 59905.33808 0 298840.3243 0 0 59415.24627 371611.1129 0 264692.6467 88077.77199 22798.65045 0 25298.02639 96886.50312 188891.7801 50219.79485 0 25512.15313 88650.00725 37411.41614 21679.09986 0 3250.355663 0 0 0 0 0 0 0 0 0 0 77388.07725 22107.49636 0 47379.90004 61391.66547 32569.9357 36792.73466 30353.24646 0 74615.00974 29997.90843 64628.81875 50748.21836 32395.36695 53890.93281 33257.95597 157327.2094 55031.83021 0 0 47080.84374 70510.73628 52791.53126 22548.68787 37777.6649 27703.23561 37823.45343 28574.1715 66688.34842 44569.15239 48789.32805 39926.86376 27209.81656 56593.40968 40418.13647 39216.42619 39533.36863 37434.25097 0 0 0 0 0 0 0 0 0 0 32455.86967 117883.69 10739.03306 0 212216.6906 451775.7274 415920.9578 34761.12475 25609.31244 0 82820.40804 64954.68122 82583.84256 19683.85057 0 131471.105 28336.10706 52054.31277 0 0 37055.05487 38650.61352 33040.99173 0 43128.37016 34630.25874 88988.72702 0 0 0 243245.7762 240788.2636 0 0 0 41173.55916 50452.46249 81321.74058 0 0 0 0 0 0 0 0 0 0 39932.76947 34502.79698 29328.646 37557.14549 36633.43859 25888.75869 36006.70672 81484.24648 52773.37047 44643.56891 34380.83454 32488.30168 0 32904.94796 79933.98396 40614.66644 49099.86868 0 0 37316.21679 31524.76312 52822.01445 33087.18664 43860.59469 42394.40165 74877.82988 33624.91412 101555.176 57110.17524 40435.07145 37777.45338 62967.80939 33555.29683 31473.47544 0 0 574356.1647 0 0 0 0 673.4342_188.4 C11295 N-Acetyl-leu-leu-leu-leu-tyr-amide;NAc-L4Y-amide M-H Unique NA 673.4342 188.4 3 673.5256_243.1 560083.2546 679324.1585 335841.6597 273306.3766 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 820804.2857 654162.8466 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 629713.5235 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 413390.0436 261571.8854 638805.1916 387904.8542 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 640473.1197 805224.7843 611706.1531 0 386783.4517 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 427577.2755 0 0 0 0 0 0 0 0 0 0 0 0 0 631646.6584 0 0 0 0 0 430369.695 0 0 0 571396.8615 0 0 0 673.5256_243.1 - - - - - 673.5256 243.1 4 673.5954_23.3 0 0 0 0 0 0 1307465.155 1174190.464 686305.3621 1534653.654 0 1162049.14 820613.6869 1572409.764 0 1164303.684 0 0 0 1444413.265 0 2292220.08 2341904.545 1697591.272 0 1927639.942 1625987.688 0 2256580.214 1899117.909 1734248.908 2967362.353 713478.8763 1737395.337 1581464.153 1379379.312 0 2157918.998 1526756.37 996376.3736 2866734.576 1742913.572 2989099.371 2085132.097 451380.4695 0 0 0 0 0 0 0 2839837.154 122475.5983 1093224.631 0 1559658.15 2112217.971 1728359.747 1333104.257 1401541.315 1834410.708 2206391.604 1460004.429 1641174.229 0 602998.2168 2386534.054 637197.4204 1904547.406 879495.6448 2298163.907 1041351.604 0 873744.3792 1263453.375 1617162.993 975047.1638 0 1113292.177 1027338.573 1531139.077 0 1146436.071 648201.1824 2352080.737 2896135.371 1014405.524 679645.4364 0 1404691.415 0 1655290.673 89093.01105 0 0 0 0 0 0 0 4707866.899 1210053.355 897758.4436 1494561.466 1474171.956 1474213.608 1294497.781 1357637.228 0 1487962.511 0 1333153.693 0 0 813863.5431 2490578.588 0 1508979.597 1139434.904 476745.9029 850527.6515 1288864.741 810654.3297 0 0 1031229.669 1470896.541 2601884.939 0 2518303.583 3668723.026 1457648.551 2542302.694 1775482.085 1183836.229 1155538.867 1014637.252 1022732.839 0 1269173.895 695909.3787 0 0 0 0 0 0 0 1764817.586 1083483.496 2752836.594 859126.0159 0 2118324.906 727099.9762 921813.058 1109558.273 0 2784940.744 1147832.812 1944126.695 1156977.078 1419518.68 1068273.777 0 677392.7943 2403846.63 0 631205.2948 0 1736795.423 0 0 1630363.474 0 792106.194 0 1842450.574 0 1541904.146 0 1291516.988 0 3448914.456 0 0 0 0 0 0 673.5954_23.3 - - - - - 673.5954 23.3 4 673.7114_26 0 0 0 0 3396375.4 0 851513.7169 0 1496255.582 1124967.345 0 0 0 1629046.274 0 0 0 0 0 2214438.131 0 0 0 1492539.116 1287162.818 2317382.573 1233857.763 0 569358.1649 1095181.435 1385572.814 1755922.391 0 1505670.814 893431.4002 0 1234724.999 2140438.069 381446.9775 1352679.382 1034587.526 1326715.379 0 2054607.78 818223.1478 0 0 0 0 0 0 0 1436596.921 2308707.057 968350.4969 1775297.932 965249.4395 1449150.452 1451019.564 787896.0141 872996.8994 1257573.633 1940845.416 1292885.891 1265644.86 1088486.364 1263973.647 1557787.893 1343198.561 1385830.674 901731.7619 1023940.04 1005664.699 817541.5388 1174536.25 1299582.889 1338103.658 726965.0708 879420.6724 1326663.009 948044.0522 1041188.086 1237030.411 1187978.574 2057999.29 1097984.196 703063.7647 967854.2629 1138757.727 2444923.821 1096474.435 1694994.155 1512355.486 1781939.043 0 0 5221105.958 0 0 0 519065.1313 413979.2835 1456639.914 1081348.451 1162707.234 472771.9659 1018579.776 954227.2162 1267764.184 2026388.541 0 868928.2184 1481840.316 2051195.381 1115741.618 1770418.615 2692277.949 2116623.587 525942.3885 1862299.927 1894677.575 845227.7581 639937.5251 1537630.362 0 0 843479.6605 1247064.984 1803100.38 0 966145.563 665553.9665 1254249.11 975509.8801 1499618.069 1257584.302 892713.9966 1124356.881 779116.7804 1566490.715 1650621.868 2757123.609 0 0 0 0 0 0 874581.7749 664757.8306 1542795.18 364248.2233 992741.9057 1381795.997 1343165.042 697764.7091 1524333.312 1928742.318 0 1114587.603 2008163.971 2173525.381 1027150.452 0 1932161.784 1377765.428 2081095.562 1645859.921 680239.8005 1596849.895 0 731924.5599 1771454.615 679835.0419 2289037.852 1881372.212 1523966.07 638877.257 1282570.565 520440.9698 959584.959 1198377.091 246977.672 1334818.466 2750495.588 1143406.303 1870332.918 0 0 0 1364481.687 673.7114_26 - - - - - 673.7114 26 4 674.2378_19.8 0 0 0 0 297096.9003 0 0 0 64242.24502 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 74383.86314 50859.78734 64070.2606 47069.71482 384613.6479 63059.1413 1109535.428 69680.62641 0 0 0 0 0 0 61782.47552 47527.45753 58120.84332 46970.83125 65152.56369 55240.06632 0 48545.38572 0 0 60568.94667 52680.54487 0 81615.51712 274873.7786 53299.53434 70508.67957 53097.43427 0 71097.02906 56583.89246 266271.5272 66117.56827 55699.666 56413.97985 0 0 0 0 0 0 0 0 0 29494.91063 601650.7776 780735.8129 28073.06219 80926.03264 25341.44606 194244.3118 0 37493.75853 35318.88519 0 26080.10886 45497.3938 24847.78389 26193.73845 0 24718.80655 27634.03234 26166.5631 0 31425.06496 37886.60436 31053.62149 98676.75013 36347.88781 362415.8366 81178.49592 91502.45605 31700.47945 35595.84854 38598.51421 36962.07902 28552.08065 28523.07483 149381.6002 1287361.476 908522.5053 35086.27541 36304.80149 31505.60539 0 0 0 0 0 0 0 93134.15052 0 47200.24225 49396.00206 59716.51973 97044.17382 190849.0083 65134.60106 59336.15603 70727.62868 0 1162123.488 73828.85375 59276.52719 51568.12048 113916.7715 44969.54572 50577.28354 48189.5031 63690.37479 84014.09012 72873.74157 51232.41274 59776.93662 77191.7102 84692.33535 265018.8799 57433.28678 69238.22108 65794.45854 52389.26478 80870.31056 102130.225 66036.65145 60498.78707 86911.99923 59134.94153 44848.18658 0 44820.60496 493831.8149 674.2378_19.8 C14724 Demethyl-desacetyl-rifamycin S M+Cl Unique NA 674.2378 19.8 4 674.2394_280.5 0 0 0 0 0 0 0 168664.3037 132367.88 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 93279.3846 0 0 0 0 0 0 0 0 169313.4919 213585.6706 226506.55 162709.2241 704714.9623 755713.9529 295086.9662 107722.82 0 0 0 0 0 0 241804.1403 162044.691 94875.25206 165035.8423 313276.3826 63867.29132 0 140222.1641 0 0 71533.82311 57003.96096 168920.7058 317217.5733 0 173416.5698 80322.17102 151896.5334 750273.2093 287275.5314 126147.2201 386429.1991 473471.2086 120589.737 187985.5601 40052.02513 0 0 0 0 0 0 0 0 101851.368 268392.715 836222.0511 115373.6576 137779.2248 123262.1739 95885.51407 0 209525.8897 72306.06933 158969.7128 70911.38044 87274.85833 152669.5579 102493.3245 0 164472.4796 324240.2227 230103.7804 0 219956.5737 150710.3815 402023.0557 428400.8834 214654.6342 495611.7871 138282.2799 195125.6591 276283.9452 181876.238 121621.0151 98094.86114 836055.7641 186731.2504 228682.9395 515290.7659 1088381.703 141471.832 186061.9083 114443.0426 0 0 0 0 0 0 0 0 109364.1092 184030.5702 57839.61404 83484.11657 220826.2804 83417.05649 230324.8989 102231.3079 51176.75318 864492.8452 331070.4534 174226.8023 508785.1249 181573.2601 62445.44592 277312.4417 351348.0701 640282.9247 44076.70218 314770.695 119434.038 372312.4028 268063.0891 129853.303 201535.3306 110967.3129 103589.1446 524824.1806 497618.5818 66417.06618 214071.9267 395509.9922 458008.4276 584411.7407 306065.3609 367397.7827 161093.9433 123998.2822 0 0 674.2394_280.5 C14724 Demethyl-desacetyl-rifamycin S M+Cl Unique NA 674.2394 280.5 4 674.2648_244.1 0 0 0 0 0 0 314672.83 372577.29 283095.602 411752.5438 546560.1454 291389.4074 565056.047 283195.0729 431480.0759 348334.5545 250714.3392 464308.3118 338438.6219 281425.5245 463759.8009 365057.549 249494.3352 303630.7861 0 0 281831.1591 283236.6698 212004.6608 233055.8016 276241.4118 259288.9883 288764.151 439724.7917 387080.4042 311840.6225 300512.5674 742833.7815 375836.5764 317352.3433 219398.0608 791440.1676 133885.9073 446346.8402 0 0 0 0 0 0 0 0 0 0 307726.4701 0 0 0 0 0 0 0 86912.14178 589966.8189 100269.2233 455788.4717 241345.4033 400512.8317 398079.0762 380022.0708 154741.1707 0 0 0 134064.227 367106.5213 0 375325.7754 357663.5862 0 494505.4126 418754.2056 0 217963.4805 0 210941.6015 0 0 828914.576 252112.4809 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369560.3072 646983.463 0 252356.3608 0 143179.7767 275376.4629 0 179092.1877 523773.2057 235485.3028 341307.1572 0 0 551961.7501 0 0 0 334413.3966 0 364921.7303 0 0 0 384586.6018 385633.0611 467937.501 416711.8266 0 0 203778.2611 0 0 159169.6453 316590.7843 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 501129.4668 0 382444.7519 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102948.3893 383868.2012 0 0 0 0 0 0 674.2648_244.1 C14722 Rifamycin W-hemiacetal M+Na-2H Unique NA 674.2648 244.1 4 674.3472_292.2 0 368668.8588 433573.0673 781710.6197 476192.2699 406450.8516 414189.5764 353084.8743 419806.8149 407574.8154 369237.6604 357261.4927 317914.2817 344856.2355 460150.0738 450932.7598 681299.9935 497375.4299 704424.378 495370.0632 431004.4285 405212.6115 376734.1929 832298.9431 380057.7933 386951.2412 496589.5031 397391.6814 374014.4144 439940.1064 347137.3401 426190.0739 504856.4798 449235.5708 419488.3155 475276.5841 463344.6524 489987.2757 613152.9155 761508.7623 426577.1392 920820.399 525190.308 554935.3515 438360.1429 365104.5407 563353.468 551005.7176 579116.9771 349283.7618 314882.4699 428561.3586 721148.5482 806396.3759 455893.4634 324346.6308 624842.3431 381782.7333 337477.8023 404332.7103 334373.3031 388412.9635 651772.5052 620931.8732 342091.0203 320596.2081 334769.5112 354695.652 348236.4169 437099.6437 377283.6858 479560.643 355774.2765 353509.6342 729835.9327 603042.0336 354724.8463 369971.0392 486167.4135 311250.3883 223063.8432 601583.3621 442103.8566 382162.7803 694847.6271 591470.1497 426183.0672 404147.6394 463089.8542 583185.2292 795392.7378 539756.648 698806.5804 565392.8777 399942.0987 586580.6286 680437.6418 221865.6464 370080.6447 414574.7587 573904.2717 271156.9337 517869.7618 362369.4821 570435.8972 417013.2525 558677.0137 342753.6749 403883.9681 395941.0669 778058.8658 945970.4101 479168.804 539664.8977 564409.7699 516279.3326 476407.3554 351177.6185 489009.3729 518248.4941 368572.8032 552300.505 674227.9673 249065.3449 534186.6842 523175.0959 366574.058 524917.4495 709655.6178 387004.0319 356682.0259 812859.7128 785061.5617 825813.3443 322832.1699 490700.2632 953043.9835 580980.0023 530431.1018 370696.0462 656345.885 741854.0282 380695.9354 261296.026 276626.2105 338134.4897 337579.1922 400815.7348 522422.805 41176.57113 233871.7699 230220.2356 714079.5822 327244.6242 398052.5889 317090.0521 431596.7952 507541.753 577076.6236 535126.19 665193.0707 638701.5133 682529.3289 647461.8274 565522.1071 687987.384 606715.5953 546424.8191 544422.5553 689441.349 496498.5738 346326.384 532853.6042 719027.3937 1227822.853 400886.8146 759965.6506 740425.0433 420028.0628 778082.2559 631107.3455 801423.337 747507.4363 635560.4414 566787.7653 380309.3168 617527.8197 345744.623 314510.4014 371661.1994 376744.3905 674.3472_292.2 - - - - - 674.3472 292.2 4 674.5095_26.7 5493500.475 0 1996545.026 0 2749069.95 5024682.018 4119441.304 5413269.696 3076114.056 4310797.261 4825025.818 3688831.029 3431807.835 4240389.303 3779837.025 4310825.528 3566887.146 3620654.268 4353075.473 3754666.423 4089528.052 4667049.624 3126026.898 4739578.124 4899058.534 4947896.488 3552429.67 3818450.856 4698876.607 3402216.638 4214771.254 4540674.273 4115576.394 4319575.877 4292031.534 3312116.409 4577199.453 4034552.677 3822864.687 3633391.537 4425674.279 4451153.648 4180394.401 4451377.372 5845220.864 2664177.699 1514681.5 1553315.626 2044296.374 0 1043338.026 824357.5288 3067362.402 3371100.154 4802474.954 3962183.422 5048168.134 4409744.093 4080914.067 4728431.656 4123769.454 4972042.02 5207193.045 4272333.031 4159308.047 3438206.033 4060719.236 3968554.647 3554468.302 4239509.695 3973068.298 5248526.952 3851413.938 2922193.779 4515291.522 4721790.583 3978626.889 3792154.391 3876668.298 4206740.682 4649788.144 4477791.126 5036451.192 5183509.188 4902055.266 4243723.907 4648682.256 4491963.193 5028644.609 5901395.116 4538957.713 4654102.169 4089187.473 4632799.241 1708763.147 1104625.403 0 844438.4042 2314161.648 681493.5828 3172329.611 2137982.553 3984205.081 4035166.928 4145545.108 4249505.254 4353863.415 5066338.991 5842630.351 3013447.238 3897642.777 3633989.403 3922394.577 4439996.912 3703429.852 4191693.905 4597786.36 4719558.329 4658180.813 4786804.945 3603762.335 3840217.657 4992102.978 4290897.262 4415184.668 4317164.331 4446309.646 4627178.244 4636693.722 4059673.913 5092271.53 4575368.287 3783214.502 4804988.933 5908290.991 4751418.512 4874778.738 4987739.262 4803294.234 5128609.474 3932688.598 4445805.57 1044533.165 681885.5152 0 0 1393639.793 1044569.05 3937768.06 1769500.777 4044612.985 3044066.09 3870738.757 3769913.215 4226314.684 4814164.062 4652937.968 3511795.717 3984469.962 4175518.123 4963919.566 5799383.99 3563312.51 3647281.314 3110006.769 4592466.972 4780772.4 2904785.706 2759928.625 5831522.656 4421249.633 4009428.25 3117531.672 4081684.335 4352051.165 5210102.232 5356012.522 3772038.496 6227902.744 5046181.91 3871447.056 5378639.199 5414464.868 3971220.543 5654722.847 4342362.487 3960343.154 1504190.583 2272777.757 2718467.363 4981638.581 674.5095_26.7 - - - - - 674.5095 26.7 4 674.6376_25.5 2853830.668 5555586.109 2509733.069 2306485.515 2599309.464 2429547.114 2206131.442 2994980.787 2794302.622 3620699.365 3009107.388 2890744.159 2856011.298 0 2348611.102 0 0 1945651.613 3179273.867 3383031.368 2684209.41 2702113.502 2958640.483 2303768.105 2756505.542 2043385.026 2423462.766 2000667.734 0 1727432.165 2830033.71 3016754.584 2615011.259 2512973.402 4087762.569 2670460.986 0 3456736.91 1983076.563 2455703.838 3618195.231 2692190.188 0 3262576.448 2411083.818 2909655.297 2924121.276 2021995.327 765533.6519 1140343.179 3435949.508 2405916.89 1956123.786 2149096.395 2840618.465 2221507.545 3059044.646 3070006.926 3184724.779 4172341.489 2439476.771 3033062.09 3946549.808 4827864.388 3870639.465 2059899.883 2382053.755 1980410.185 2400164.287 3052577.954 2175971.95 3301764.584 2146346.918 2285011.94 1952023.58 2502289.149 2975410.983 1780247.501 3137652.962 2566365.125 2300057.387 2124459.921 2446829.879 2992596.762 2059214.063 0 2036420.9 3395192.193 2564870.339 2639648.75 2478230.066 2202874.612 2891992.632 1861075.922 2089150.443 2480806.055 3658542.501 1306994.215 2094683.959 2274345.267 1987426.86 1955428.301 2716133.396 2535784.664 4087485.141 2187161.6 2423200.807 2806187.088 1975219.926 2270284.892 3162332.065 2524552.889 3822474.345 2648739.262 2009341.446 2318093.175 2638237.462 2611356.398 2381417.867 3535491.067 2566601.941 1535677.873 2389729.743 2464199.365 0 1728876.845 3232326.277 2844461.059 3322106.534 3508063.132 4263752.224 1907512.945 3011700.59 2780057.623 4248430.08 2563667.743 2611567.752 2549656.972 3081541.692 3256286.396 2182827.789 2753294.792 3591384.177 2280728.447 4495605.151 1081373.373 2639360.91 2860856.786 2188325.456 1668229.756 2871090.929 1643489.313 1875198.622 2915713.811 2614182.379 2752693.569 3551352.925 3798796.376 2998711.242 2810447.155 3263609.328 4388786.683 2656289.44 2185307.824 1701250.864 3032228.984 2742883.975 2283346.023 1604391.521 2821418.48 3918815.06 2244025.204 1773482.075 3797344.71 3210384.78 3473733.626 2287869.883 2545289.402 2228441.207 3165336.553 1447289.853 3034213.125 2583219.091 3721444.311 3537718.022 2575102.907 1840052.387 2743449.507 2762718.226 1669864.821 3461743.148 674.6376_25.5 - - - - - 674.6376 25.5 4 674.7292_25.6 4982453.513 0 1683671.446 1703014.365 8063528.473 8167521.521 9508803.669 7319779.237 8513875.8 7885850.473 7266663.377 5533829.61 4053624.736 8575616.534 7321143.966 5198088.907 4629552.7 6841958.058 6184520.359 8043196.725 6532268.089 8103163.373 5923683.207 8118322.786 7448248.718 7529351.939 7840166.769 5659359.116 6974671.33 7004049.931 7541489.632 6556161.894 6063955.827 6121731.145 7595954.125 6598269.971 7201929.645 5704288.811 8010643.645 8326783.884 8417782.969 6875422.641 7038423.176 7621328.49 7291882.458 7829638.408 1842521.614 1801763.747 0 0 798864.8198 847175.696 7369745.394 7425964.077 6630709.939 6947217.086 7755639.721 7614512.741 7493363.237 7230614.484 7562137.274 7505358.779 8085970.1 7455031.036 7078600.183 7238805.719 7003162.739 6126862.303 6306547.555 7685167.129 7361882.869 7346838.716 7145167.507 6693296.191 7657781.954 7302866.132 7020917.066 7496844.537 7939871.895 7730380.759 8076193.346 7954927.452 7734319.904 6916200.009 8210442.923 5287374.29 7456044.333 7115215.716 7652890.223 6948698.625 8340290.813 6717373.812 6721555.464 6736815.961 891709.0986 559098.8855 0 0 1443432.845 1082326.049 7738386.721 6995753.577 7665224.977 8067090.886 6217772.109 7835688.911 7715296.567 8789993.833 8432606.63 6627360.75 5652029.837 7254976.571 8765345.476 5708839.876 7151468.557 7533011.814 8549897.2 7235513.337 7128780.31 8147290.559 7444638.728 7676619.502 8110882.513 7532723.715 3381698.304 5256252.042 8010356.287 7229980.284 6380092.219 3643749.281 7764941.862 6947770.214 6358893.89 7724143.728 7690431.322 7590675.743 7167670.685 7178661.351 7520708.121 7601150.043 6983777.328 7419027.223 1486346.52 1284508.136 0 0 1326892.648 1363887.478 8654101.604 8113086.349 8360377.843 8932302.986 8460255.025 9124240.57 8530233.5 8114994.979 7150108.262 6652443.617 6244192.227 7655400.864 8247798.576 7610411.369 6830110.586 7210297.901 6826835.004 7327436.591 6778268.833 6960634.107 7298107.629 6977898.166 4538951.444 6987071.691 7227032.676 6317374.838 6065086.496 6368361.425 6653974.968 6597052.892 6507139.697 6395607.516 6572948.239 6970432.056 7240043.145 7963967.539 6970384.304 7512552.173 6867912.828 1115991.609 1010327.662 0 4695094.93 674.7292_25.6 - - - - - 674.7292 25.6 4 675.001_19.9 725080.4595 0 0 0 0 0 40194.85122 3662.360871 0 275696.755 2956.353499 0 0 15127.39093 257364.7859 393481.1341 0 5653.133718 0 2002.952876 0 350215.7363 0 0 27969.23225 0 12948.00495 0 5393.467694 19078.90063 4740.427023 3235.720552 24266.19237 392737.9854 93116.33705 0 0 493320.7823 0 8704.532461 988811.0313 0 44811.67437 0 0 0 0 0 0 0 431469.264 514401.9558 34440.53023 35415.74777 115200.6464 298776.0631 34127.95169 123637.8599 128890.83 399132.8593 48446.04328 177433.6927 480835.0095 304743.4247 52159.15998 145657.2816 52822.83059 1166657.085 43199.60677 34911.97707 41207.90721 42204.44473 43428.28084 35124.83309 36868.25795 790362.7282 42092.34286 40578.27981 37545.33952 38475.50998 69994.36192 80989.28629 308589.1035 43441.00406 51691.15185 440142.029 177722.888 42047.98353 82601.35251 65871.00739 40278.42449 37308.75642 49717.67743 117372.7062 0 392050.6686 0 614159.2065 0 626921.9704 17089.0584 17802.82681 186686.8108 34924.85033 191886.9968 37195.08577 28187.24878 85465.05851 25795.61512 0 20075.94213 467098.9905 285922.7716 172479.6738 19089.47078 31685.20132 489156.6938 21208.62302 35038.71655 63906.23997 27600.19532 431273.6651 34254.05867 104551.1636 11507.39836 28108.38424 67981.94172 44182.57271 39889.32888 36702.62545 17875.93158 836165.5478 27951.54128 25221.41037 34308.55495 220188.2906 34334.25239 45815.24593 61790.18914 149514.5853 0 1381808.483 403348.9717 152999.0246 516406.1649 0 27572.87457 354925.0555 19827.84481 253170.7833 17264.14837 50026.33667 414215.7518 34300.16061 158707.6271 33661.01755 521671.17 27532.16483 141077.7614 16475.14254 25406.60705 0 0 12812.79174 29638.38547 26230.97947 222773.0681 15579.7825 35125.55077 19713.85752 42277.74481 28270.02903 42920.44997 0 16344.10804 208698.1813 23764.47755 58139.78966 0 640402.1709 50462.94873 22331.49438 65527.59137 130093.5078 1101511.83 16093.48864 504299.3023 0 0 754019.0096 32636.65849 675.001_19.9 - - - - - 675.001 19.9 4 675.192_231.7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 394044.6219 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175602.2262 86574.7578 101787.2701 0 0 209967.9564 98450.37392 126735.0015 0 0 0 0 0 0 0 0 0 0 555298.5695 0 0 0 0 0 369822.1192 178257.928 101913.5253 118552.6978 84088.72301 0 101977.729 176860.7316 0 146554.4098 99183.33617 161217.0233 96850.59902 98840.91604 122577.0515 171138.6466 124815.9289 125243.9541 177153.0116 178786.5391 112069.951 134049.6546 0 197150.3473 354636.7035 178556.3227 0 69367.71466 175282.5417 166296.1533 154934.2253 78433.28765 0 0 0 0 0 0 0 0 0 0 0 596490.3643 0 318610.2576 0 131332.0452 126046.5285 118797.1337 109197.0897 233655.7492 0 127434.3122 139654.5088 130846.3739 135901.2409 144398.1929 140901.7127 152213.9689 147314.1635 135784.15 127756.4448 109805.3268 128977.5107 101220.7773 147613.8668 111880.1146 123451.1011 264787.4567 131621.682 393321.5166 155869.9259 116923.3255 139056.8682 141003.0856 246419.5444 141312.1491 145013.1411 154259.6164 0 0 0 0 0 0 0 0 0 0 0 0 0 153582.433 0 0 75430.27137 114327.7964 0 106128.5575 134302.5054 155362.8743 111611.0887 197470.6509 173632.8619 186500.8134 197195.0577 123160.0811 156742.2046 50538.88412 226076.0658 156456.379 175138.051 108157.9877 216809.9265 159973.6031 492036.1284 218711.1103 200566.9815 186498.0848 216290.1195 235828.5863 242492.621 170963.2233 311624.2214 0 0 0 0 675.192_231.7 C10432;C10441;C12208;C13403 1-Caffeoyl-4-deoxyquinic acid;4-p-Coumaroylquinic acid;p-Coumaroyl quinic acid;trans-5-O-(4-Coumaroyl)-D-quinate;Sodium caffeine benzoate 2M-H;2M-H;2M-H;2M-H Multiple NA;NA;NA;NA 675.192 231.7 4;4;4;4 675.5083_26.5 1594764.861 0 0 0 1013138.688 2853807.525 2095678.926 1469538.418 1074449.189 1625839.716 1709168.816 1172913.216 638797.7687 2460857.116 1894407.186 1559046.001 1840259.649 1682357.976 5220829.983 1670457.415 1662346.103 1481242.616 2896263.748 4500058.974 2435190.099 1857919.458 1017681.106 1747193.686 1268809.565 1509668.492 1490151.08 2018857.653 965545.3302 1314709.845 3527223.3 4932265.152 844200.3934 1807989.881 873930.767 1092261.824 350990.2542 1310188.603 2732472.214 1695150.909 1227775.569 0 0 0 0 0 0 0 1155433.56 1697279.175 1674107.296 1636653.006 3421917.611 1326868.835 1726939.756 2328635.511 1064322.004 1940584.272 2002963.46 0 1913012.29 1679400.005 931129.7311 2124843.549 1264134.801 3805321.695 784605.9396 1910768.583 1204805.591 1055716.414 2413758.322 0 2154333.17 1467736.291 3840866.396 664949.3144 1830260.491 638437.483 3907954.197 2934868.919 1040579.199 4367585.283 2003885.331 1129330.474 2560340.645 2413351.041 1861831.393 897576.0755 1853132.396 3175659.113 0 0 0 0 0 0 1792879.915 1652451.869 1529826.56 1655542.13 1606336.504 1202090.203 1414861.714 3069188.781 3839720.895 0 1651626.367 1646572.782 1303618.648 1338190.308 1515443.311 1333695.176 1222615.577 4491603.348 2997958.067 3087072.319 1280135.679 1220752.968 1040921.597 2485919.562 2781862.914 2901692.09 0 1187550.077 4360207.114 0 1205490.206 3098809.291 1483355.32 1243518.602 0 806136.3153 1424981.779 3143560.472 2591734.83 1047059.138 1596457.557 1330564.944 0 0 0 0 0 0 750961.1638 1083533.406 1138875.822 750929.8169 1421638.898 966469.3075 1844992.089 1500616.522 3031147.699 1753353.28 1511139.5 2193374.311 2538644.831 1759305.533 2011632.865 1632054.739 0 1349282.433 4301166.696 2450341.506 956521.8936 3198182.75 0 0 0 1202539.271 0 1040585.552 0 2383271.172 0 872887.3398 0 0 2896577.928 1744467.133 959430.1886 4079742.523 1759963.643 0 0 0 3601737.418 675.5083_26.5 C05811;C14915 2-Octaprenyl-6-hydroxyphenol;3-Octaprenylcatechol;3-(24-Cyclopentadien-1-ylidene)-5alpha-androstan-17beta-ol M+Na-2H;2M-H Multiple NA;NA 675.5083 26.5 4;4 675.5407_266.5 1766418.097 1132834.974 954147.2116 916103.1216 0 368195.2797 0 0 0 0 0 285145.9547 488715.1753 0 0 0 0 0 0 400989.3442 385392.9362 0 372084.7539 540507.4983 550566.1772 668616.8051 377285.1297 390987.6775 379767.8009 0 359063.3313 364578.5955 434517.3929 242959.0452 552551.9743 441409.0661 685643.8026 401981.2045 509341.4891 454443.7034 420863.1733 602138.0029 484608.4131 464396.2868 932964.3686 717434.3024 1842419.815 1715408.842 1428357.608 700153.1629 1340766.318 998058.6376 287499.2676 342688.5426 673403.6864 428403.9304 411421.1355 357377.41 461331.0773 427525.5815 512174.2412 502360.9833 645630.2866 786594.1597 405557.0535 405375.6513 967936.4371 669200.8869 452910.2042 431894.3208 467671.6702 414138.9635 817938.6569 776987.0065 466092.9804 501034.5973 453055.4014 929895.8967 413184.9989 431476.4545 416983.8862 770083.9158 409282.3993 485311.4354 439845.8486 496546.6832 492071.2146 460778.0079 483730.86 445481.3864 496172.9418 901190.9718 891188.9576 915412.3796 2739290.107 1668880.357 1151544.545 981437.0824 929756.6171 960878.7022 67029.87508 69537.06389 167314.0712 236465.5968 338637.349 630989.8675 438884.6253 689138.7818 493408.1719 559200.772 317556.9282 418522.9784 422315.1305 437815.7589 449451.4282 921272.2964 513336.5923 321654.2494 440957.813 572302.389 1040781.888 614216.4103 862823.3765 427233.4651 650713.2926 732514.1035 707653.4068 994757.12 549811.2711 601314.1084 446354.2975 730621.6419 505120.2627 421579.833 756818.1634 833230.7515 805804.001 735267.8545 676544.2308 808867.8265 912911.3858 728093.5405 2241166.368 1615410.664 1644336.152 526336.4276 970511.7967 766466.4411 285134.7646 276179.6245 315699.3123 372655.6651 490269.611 613347.7957 436681.0313 431809.6623 413763.6947 543134.9153 806835.3495 532888.1618 378371.3248 525511.504 669482.7462 955921.4 448364.7108 743556.8514 457911.4295 679318.9159 653289.6876 334385.1005 444181.4042 512316.9513 455792.5448 716646.5933 466797.7868 390247.9716 376916.4403 1084068.381 451555.0102 627855.0897 571345.7075 685160.2862 482439.4095 686777.268 804552.6069 678150.548 523156.692 1838026.288 2211000.464 1531959.898 2092471.567 675.5407_266.5 - - - - - 675.5407 266.5 4 675.7242_26 2559925.166 1202924.015 0 0 346492.4742 317741.8192 230005.2972 838713.043 759879.8276 598949.6229 0 431287.4995 707423.4203 2543993.581 557639.7162 0 1196762.295 1217852.865 425073.7312 742942.3219 1258077.396 333472.0069 427254.7854 712046.622 769463.5917 478679.4594 151663.4642 0 633684.3945 716450.1568 288574.7744 254115.1176 0 160057.5431 828568.4273 575149.3331 612753.5828 1093078.999 230596.7407 1297395.961 702359.1853 1770552.462 369703.02 517115.639 440814.6474 193668.3808 732926.2347 0 0 0 0 0 572515.6591 383794.018 823494.1626 1091198.824 559371.53 437318.0289 337424.1258 353615.8845 460152.1879 1527613.573 620656.943 1329340.026 378721.1762 492638.6607 508423.9498 849218.2054 625914.2888 413708.1374 500760.4063 523692.9335 1660819.885 454454.9886 433868.5169 555328.7508 418463.4487 342227.0922 381560.092 582732.1881 462641.4635 465266.3138 585460.5034 331282.7406 500694.6576 1563278.409 1093107.065 549186.0914 589995.1235 553873.1057 2955289.539 499890.8927 921205.8722 394555.3946 0 0 0 393986.0884 0 1091738.874 497147.3608 392060.4255 362031.3801 387575.7405 330853.4056 599874.1643 426110.7224 561805.0296 468584.4067 1655840.321 946598.0046 918637.2727 279915.7835 403626.4716 366722.1965 348072.1341 425660.3229 565537.1179 328645.3379 1965887.5 519702.0921 427234.066 419922.9191 472473.8693 2200759.24 2412932.151 433059.8118 408612.7269 1370679.041 0 251865.9855 881127.8789 965675.2947 405344.5549 949448.3623 534531.9655 327839.6394 387050.033 535053.811 1409248.298 277011.1172 772222.6856 1179489.291 0 1499819.143 471993.5027 0 0 407894.7962 402009.1937 469075.4809 513854.8508 335949.4521 446503.5037 332260.5777 373531.2525 2474067.453 2337719.71 1707395.498 829629.7205 338674.0404 383361.5918 1674058.092 455589.4986 247755.6958 902749.4959 1703862.599 382114.9351 0 0 670005.6103 440701.6519 475415.5657 634082.113 842508.5099 336041.8468 600654.4261 327007.3317 364721.4813 0 347879.3225 736170.0404 381230.1738 303506.0285 664480.9427 672705.035 412141.1125 0 0 1133448.98 829985.277 675.7242_26 - - - - - 675.7242 26 4 676.3041_215.6 1016421.141 541140.1088 444708.778 511204.5542 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 85386.45449 0 0 0 0 0 90719.37146 0 0 0 0 0 0 0 0 0 0 669590.8943 576384.7789 158888.6456 624559.9691 159905.2697 324212.7718 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 666788.3002 526660.0695 487430.7579 442475.8067 467373.2644 543711.6758 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 0 0 0 0 0 0 0 0 0 481315.2649 620795.5232 399095.4804 319008.4689 331045.5964 324755.4875 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 565651.9758 312467.7894 385792.8404 266844.0872 676.3041_215.6 - - - - - 676.3041 215.6 4 676.3316_19.8 0 0 0 0 0 0 50295.86995 466428.264 36812.88274 115196.5679 384864.7715 12625.95415 13585.93873 24860.73482 604216.4899 225078.0194 6331.295221 34352.11974 14695.6235 66382.22054 340723.9101 81119.60775 136602.6379 12249.96648 147223.3454 12954.50906 17886.91135 42650.1328 61007.81749 0 1139921.874 54730.68149 348795.9378 67738.73691 213364.5458 0 0 45547.76053 22586.98377 128907.6553 108800.0947 859763.9321 41141.34822 543611.9307 0 584244.4299 0 0 0 0 0 0 86762.75985 80199.53755 185731.4379 183134.9809 803017.6339 189316.4951 111754.5128 680396.7327 119116.139 99737.67868 1454867.223 408903.0933 167385.7729 67408.76461 94752.84966 133144.6354 167851.3989 113436.2908 114205.4945 115874.1192 163911.9923 69715.84944 90964.7058 131694.8811 139761.2599 119751.9684 73740.48922 210188.1155 109032.3105 108397.5334 86387.36531 133913.5759 132745.0388 180230.4743 167248.1896 139179.8851 109778.3644 122245.5667 96946.02711 94092.8182 59922.70838 87610.88316 0 0 0 0 0 0 429256.932 192022.8092 850215.8453 0 160034.9139 99823.89513 190676.734 171264.6135 145359.3859 0 0 93252.9908 0 1126504.5 63874.27929 128020.6554 112968.03 467695.2878 68997.27401 146528.6725 0 114162.9043 71993.11841 0 572657.3623 155148.4128 110348.5077 0 7327.490158 0 699852.4223 82717.78128 0 334611.6658 166992.4789 471163.3441 128599.0956 338396.0807 158319.2367 98373.40088 0 0 0 0 0 0 0 0 79792.59993 0 93999.6059 0 159767.1399 390197.5865 186847.9009 13332.49359 327628.9078 0 222775.829 51314.65825 537917.5366 863305.368 0 134645.9048 68099.76955 63602.5878 52275.77497 0 392471.4336 54113.16337 250900.9731 225630.174 0 49408.40725 5260.770585 19507.63399 0 81431.29309 185357.3905 93064.73195 0 61166.7459 79296.94705 764553.6341 44652.15217 0 1581549.412 0 0 0 0 676.3316_19.8 - - - - - 676.3316 19.8 4 676.4986_27.5 1748189.943 0 0 0 0 0 1316786.275 1949799.069 2614805.956 920513.5216 1612536.088 2822726.156 538153.4864 1462933.438 1695034.871 1685779.961 2124429.174 1949636.148 434665.18 966965.1511 1697351.459 3854029.215 2208815.13 1095085.44 1878669.102 2800384.578 1836201.679 516289.0358 2167748.056 2438705.098 2021458.919 1285520.092 1594992.935 1672826.345 446512.8688 1572718.854 3480703.564 2667497.285 4085153.506 302260.6382 654086.8604 1348430.67 3725358.484 1015426.146 1392913.471 0 0 0 0 0 0 0 1156681.38 2573266.639 561329.939 2179019.569 3037677.38 615804.4636 1993786.969 228185.9389 2324514.456 1035425.809 3845658.7 1482914.243 2549951.752 1187037.75 2425801.734 2853080.965 698459.7539 1207745.021 2203439.744 3128377.53 1522555.168 1474065.939 2865813.494 762732.0912 1062469.496 1787738.301 1500532.785 1590605.405 2760919.991 1291902.817 852492.4471 1391389.101 205041.6663 2622128.183 724370.6007 489941.5858 3356846.859 1780515.606 1938655.419 3667921.496 2270206.131 990017.5374 0 0 0 369714.2927 0 0 3138804.404 1759582.346 4243252.857 1838688.909 3096831.396 1467966.049 365848.5083 3780405.337 832267.1951 562136.3928 1218380.826 2535077.861 1191376.684 3215872.957 1223587.263 385544.1292 1675224.438 2323363.595 346737.5462 1685811.224 2620646.277 1810507.155 1599647.852 2025939.611 2871756.075 410302.8836 2835235.211 547236.8903 1254065.462 2510045.942 2885191.786 1253343.363 0 2979231.46 1686642.16 1525007.464 341078.8845 3808546.474 1914095.017 2022433.375 1406629.795 3146477.908 660890.2365 0 0 0 0 0 1357997.342 1023552.458 2375929.689 1245567.403 2388547.535 1322214.172 1471246.278 1262878.893 2117591.103 925287.174 2660561.036 1816011.508 1789896.14 1049611.789 1953506.046 2264459.003 1735734.629 2800702.888 1365033.415 1318779.03 1771924.148 2189957.539 1025373.15 840373.1855 2720018.17 2730617.704 2495609.236 1115001.174 817441.7897 300114.8922 0 1030504.31 2499204.198 2948514.789 829596.2567 2082164.047 2901725.902 1479784.396 3324895.262 4328338.67 0 0 1965753.852 676.4986_27.5 - - - - - 676.4986 27.5 4 676.5092_25.3 11975251 2491799.847 3256686.752 3031002.19 12414531.04 11745837.17 18395435.2 19571384.35 12488829.21 18519954.02 18825054.02 16803922.52 13831510.76 19245402.27 15685476.05 19756682.96 14635621.25 15513766.8 18661536.01 18560575.55 18069581.92 19840936.96 12360086.74 15298325.34 13369548.54 12857810.8 14505612.23 15316916.64 19360783 13001346.76 16967474.18 17612085.96 13255304.95 16696226.12 16945903.75 12077844.21 16507505.09 12747020.84 15702070.85 14648070.1 17086012.09 16649106.66 16513745.73 16307446.65 10633739.02 10159939.5 2490554.87 2437326.632 1415192.953 1624105.809 3275516.614 2853457.936 13582117.79 12184898.29 16170724.54 15921926.27 15427097.65 14589171.86 14514869.79 16564921.75 14825412.83 17956340.1 18791180.63 13382232.08 14996469.53 14340689.08 7371841.527 14633241.58 11985969.78 13811960.19 14322525.84 17062158.88 10484609.24 12087028.14 17748182.74 17717854.45 15844333.78 15568875.89 16742330.9 15741889.8 17789382.32 16137370.04 17564079.44 17233936.62 18303553.91 16388986.78 17706366.91 17441753.75 17321202.62 21409089.46 18149464.87 15296006.95 16478314.42 15020990.02 3031265.611 2688403.867 1121678.232 813485.8815 2280654.174 2293146.984 12263032.38 10445435.03 14191503.91 14643693.92 13967914.92 14580922.01 17303584.5 16798607.25 19052466.18 12715662.19 15541806.05 16052840.43 14089317.82 18206638.95 14927760.38 14934281.74 19053434.71 17948889.55 17046062.49 14518525.72 12937888.46 13421896.24 16182939.55 16411637.66 16486795.85 14922469.48 13680104.98 14732498.49 16612560.54 15394903.79 18834756.78 15640510.26 14960517.69 17660193.83 20634392.87 16364657.69 18887303.27 19221648.18 15738750.57 17941975.31 13944979.08 15441602.62 2608254.241 2805258.052 1219719.992 1291580.569 2983814.282 3160149.251 15719007.73 13602896.9 16152889.15 15573362.83 15333022.01 15373793.87 15939657.45 15911582.11 14196819.69 14773078.79 14949347.93 16858624.35 18389564.86 18625033.83 12941604.33 12542073.14 10453843.23 19150261.32 16941806.66 14019628.92 12946832.09 18653063.56 17176279.58 15150240.71 13931938.54 16064393.71 16917412.39 17717283.27 18844376.52 12389992.2 19970659.57 17823951.92 12606438.66 16923658.14 18399625.05 16796277.65 18515061.95 15417078.29 14932356.94 3174956.15 4746045.525 1846615.584 12910542.24 676.5092_25.3 C13845 13-Di-(octadec-9Z-enoyl)-1-cyano-2-methylene-propane-13-diol M+Cl Unique NA 676.5092 25.3 4 676.5426_266.8 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 404577.5817 0 0 0 0 0 0 0 0 0 0 0 216341.8146 0 0 0 0 0 0 0 0 0 0 302209.7347 0 0 0 280290.4548 0 0 0 0 0 0 0 0 0 251632.5423 0 0 0 0 166820.733 0 1096530.082 1350060.567 0 0 222238.17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336134.864 290641.7717 0 0 0 0 0 0 0 0 0 0 0 0 0 283642.1304 0 384980.0956 0 0 0 0 897775.3776 1494110.814 766642.3791 0 0 0 0 0 0 0 191053.9274 0 0 0 0 0 0 0 0 0 0 529298.9495 0 209792.4116 0 327536.4082 241149.4006 0 0 0 87535.42007 0 151740.6684 0 0 910353.6948 0 0 0 0 0 632379.6385 477176.2147 259223.4477 0 0 1594304.051 1094663.905 1128863.814 676.5426_266.8 - - - - - 676.5426 266.8 4 676.5826_36.5 0 0 0 0 0 330963.5739 0 0 0 0 0 363710.9866 0 0 0 0 0 0 0 375715.0797 0 0 0 2759659.489 0 410277.5678 0 0 2115500.284 0 0 4490341.723 0 0 0 0 0 0 0 2467844.964 0 0 2481542.278 0 1789107.723 475939.208 0 0 0 1736915.687 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 389659.2136 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1419650.345 0 0 0 0 0 0 0 0 0 0 2267658.99 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 3275031.101 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 0 676.5826_36.5 - - - - - 676.5826 36.5 4 676.6348_24.8 2568712.165 0 1514966.62 1414702.566 0 0 0 2694065.816 0 0 0 0 0 0 0 2314401.111 0 0 0 0 2380172.759 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 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160068.8503 156984.2282 162186.7756 0 344079.127 154501.3315 154577.9112 174876.7901 89545.38656 160832.3089 190852.1317 729805.762 295905.6308 0 0 227226.3151 0 679.2856_240.9 C17971 Fortimicin FU-10 2M-H Unique NA 679.2856 240.9 4 679.3141_300.2 0 0 0 0 0 0 0 0 0 95190.926 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 80378.49018 0 0 0 0 0 0 0 0 85172.61958 0 81882.17446 0 0 69786.31757 0 139684.4011 128051.086 0 0 0 93498.26262 166673.3302 139015.1366 118578.453 0 108783.2465 81468.08323 95234.73257 117333.3799 0 0 347073.6945 0 0 0 88824.17821 98688.7229 77573.3 0 142184.4527 119834.5082 95577.54757 0 451662.4164 0 122168.5357 0 0 362669.6236 161790.3698 0 0 168714.07 0 0 0 0 486759.6094 237555.8286 49731.9984 45577.3699 38997.58722 58064.27184 112934.1548 118820.8511 64598.02164 0 75469.55889 0 0 148366.1727 0 0 0 95923.3889 144091.5994 176503.9258 0 126222.0935 176170.6738 0 0 0 263838.9759 179246.1233 139185.8571 178175.697 255488.5486 200580.7371 210174.7002 563613.6085 0 338677.3987 203905.4773 108117.7228 160527.6028 0 100609.9888 637491.0141 361348.5866 158906.7271 0 0 82356.98377 126603.9718 149946.2023 0 0 0 0 0 343948.9055 52738.25289 94903.80603 197868.0378 92837.66084 68538.2215 65781.58848 267310.3713 294354.9207 145503.238 222575.5061 92800.13754 327718.7485 642323.2584 229379.6328 379413.7426 250173.4504 0 72931.10678 0 138948.4788 330710.2715 173470.8015 54978.42347 363462.2035 303320.6258 55002.65111 230795.4726 294023.5634 451230.6805 298300.481 186080.9942 81116.65226 283906.0111 250936.9166 0 534320.8588 168641.2278 140971.1915 193914.2047 354219.9487 679.3141_300.2 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 679.3141 300.2 4;4;4 679.5017_29 0 0 0 1950324.831 1177405.879 3563357.079 4162359.53 3824328.444 2530036.684 4652286.747 2583598.393 2123744.008 1571750.808 3800204.604 3159358.897 1999951.255 1757380.566 2306579.743 2651176.831 1554048.086 2189776.457 1919413.73 1490902.731 3827826.405 1750827.479 1845988.033 1726537.339 2493531.08 4974044.092 2332686.581 2355237.976 3385223.717 2579406.572 2113760.991 1146468.478 1444610.016 1480933.257 2564661.967 4326212.541 2402517.937 3195130.64 3768835.706 0 3341501.717 1145117.609 3607655.615 0 0 0 0 306611.719 0 1379750.179 1909212.749 2515107.857 2840413.598 3059158.08 2342901.972 1060844.003 0 969114.7026 2958256.876 5435323.049 2570687.781 2743924.548 1012502.964 2073788.383 1237137.156 2166321.658 2773952.911 2131785.543 4962482.273 2138702.289 2371255.723 2916722.334 3776636.084 2867259.76 2455811.152 3802862.142 446941.0147 2860638.232 2060665.465 2959385.004 2328438.485 1901237.833 1023785.348 3358819.777 2316579.95 2102539.178 1237794.254 2736252.176 2177856.406 2223432.248 3313090.648 27940.1721 0 0 0 277914.4518 337920.3873 1507916.385 2618456.812 2208837.991 2720490.523 3093073.017 3202384.51 3365043.276 3358503.37 3674192.305 1074996.519 4901097.982 2100858.165 3810682.567 1689151.048 1969918.928 2256617.791 2262895.508 3319269.53 2868530.56 3760467.739 2919236.21 1914663.635 2403589.665 1220436.549 2672900.209 1858531.968 1071655.673 1885872.918 2204710.087 2885984.673 4227155.13 882819.5215 2466713.241 1103920.633 1454091.121 3149251.726 2271059.863 4359088.183 1532327.536 3080906.753 1839445.511 1723304.783 424734.3428 301333.2677 0 0 0 1222129.627 1526379.56 1825713.93 1091915.598 1141250.206 2515016.225 1725934.929 1813127.92 2326233.965 5029856.939 3596511.28 2779361.927 2919990.763 3347005.706 4119635.662 3113974.175 2475604.209 843446.7669 1535278.57 1350976.907 1857314.019 1513482.296 1902910.628 1882421.552 2766964.445 1902533.571 3356856.572 2160800.624 5105301.604 1982796.573 2694897.502 3679511.402 1775370.875 5435155.726 3189728.448 1843245.443 1410786.531 2091727.765 1240825.214 1446982.375 473957.3894 425176.8516 0 4643033.46 679.5017_29 C14998;C15197 17beta-(1H-Imidazol-4-yl)androst-5-en-3beta-ol;17beta-Pyrazol-3-ylandrost-5-en-3beta-ol 2M-H;2M-H Multiple NA;NA 679.5017 29 4;4 679.7227_26.1 0 0 0 0 0 0 0 0 0 0 0 1208388.659 0 1433424.756 0 0 2391098.244 0 0 0 0 0 0 0 2299235.29 0 0 0 0 0 0 0 0 0 0 0 0 0 2022201.756 0 2299462.11 0 0 0 0 0 0 0 0 0 0 0 0 2010613.634 0 0 0 0 0 0 2297876.609 0 1491004.509 0 0 0 0 0 0 0 1016532.281 0 0 1842764.953 0 2012044.941 2096908.2 0 980145.6354 1251795.118 0 0 2134730.93 0 575191.628 1646403.055 0 0 2210041.635 0 739512.771 0 0 1257267.559 0 0 0 0 0 0 2519634.609 0 1152668.08 0 0 0 0 0 2521610.505 0 0 0 0 0 0 0 0 0 0 1874271.32 0 0 0 195735.1362 0 0 0 993676.836 0 0 0 0 0 0 0 0 0 1829837.97 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1980405.387 0 932535.7648 0 1233659.502 0 0 0 0 0 0 759199.0395 0 0 0 0 0 0 0 0 1756653.47 0 0 0 0 2222950.753 0 0 815067.7645 0 0 2335405.267 0 1528746.953 2780070.666 0 0 0 0 679.7227_26.1 - - - - - 679.7227 26.1 4 680.3174_201.8 218166.6805 186002.2849 190529.2815 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77342.95018 0 0 68242.20493 0 0 0 0 0 0 0 0 0 0 0 0 0 66568.04235 0 0 282540.147 86170.95273 0 0 69880.86068 0 0 0 58754.96944 65581.28774 39846.90454 12561.96139 23621.67304 25383.65362 38825.1946 73513.8676 77589.10867 71006.49929 0 48798.37998 0 0 78635.03945 0 0 0 232367.7604 111179.6567 149021.4733 0 86677.03952 117422.4921 0 0 0 317898.0166 133859.2295 85743.68446 121943.9424 580571.2853 133960.2065 544881.7118 0 49546.49681 191816.6215 116195.0756 71308.4069 87536.70866 0 69385.40892 113617.4327 283273.1365 112059.1119 0 0 51028.74379 58312.73401 92259.43068 0 0 0 0 0 186603.0385 30633.8183 112257.4329 118645.6348 46339.42634 74965.98916 62436.41317 47797.21005 156843.9318 120589.5737 189386.328 0 0 554091.3566 145652.1349 380974.4272 84387.71756 0 0 0 32140.01298 271344.7283 104112.1176 0 353723.8267 111841.5077 29395.24762 142833.3894 207410.8895 569592.4113 318030.6267 159967.4618 134756.5994 81992.39755 212149.7093 533054.7467 405342.8706 22945.67975 17656.95227 46313.51625 305030.5779 680.3178_300.2 C09995 Adouetine Z M-H2O-H Unique NA 680.3178 300.2 4 680.4926_28.1 0 0 0 0 0 0 557059.0574 562104.1005 0 2580898.382 0 861294.2283 1269621.178 0 0 1056534.483 557376.9997 501048.41 285796.115 1106709.004 0 2770734.697 0 1209391.419 2244057.425 0 0 0 932872.1907 1167848.761 130880.0989 0 2155914.132 1465699.22 1372445.14 0 1458756.224 1191151.234 1689609.963 0 658341.4486 1399529.15 1986155.242 1993780.467 0 2715110.25 0 0 0 0 0 0 1335582.572 395416.4154 1933298.322 1048877.897 1075115.833 831270.2928 787399.5088 1124024.533 975023.5629 1144191.445 1091742.114 2213990.42 255660.8955 1234497.57 1595238.976 571408.0583 1878496.195 1376727.014 1368482.343 241808.1079 1110306.143 1423141.179 1036581.123 1057900.011 603025.8325 877417.3578 174263.0983 269168.6551 634912.6833 1329462.138 284727.1004 1231591.656 1094189.78 163361.9656 1384204.267 258354.7676 799611.2959 1940412.053 703093.2559 1192982.689 1071127.965 690839.6813 0 0 0 0 0 0 175038.0278 1016092.861 2033262.836 1245169.625 985819.6223 1412717.39 1065560.394 1779755.421 1923385.628 0 1251443.429 171065.3007 680911.3603 801914.9334 1818775.824 1027101.87 766063.16 652860.7336 171650.037 173630.0892 1170503.164 1138339.596 241746.4117 792459.8768 716433.5798 1333003.911 1110451.017 304811.2811 171078.2645 2077705.525 1879516.076 952070.034 716722.1953 1427309.188 1778481.214 178639.9217 1216822.195 172712.0464 766865.2108 1822085.349 654220.2285 1463100.236 0 0 0 0 0 0 0 0 815575.5675 1729833.451 791756.0503 2051838.816 2128209.16 1112006.417 0 987163.4043 769318.77 1940294.066 775936.9483 998876.8127 1581419.303 771804.8595 516087.8081 2238210.074 0 0 3209887.092 1964041.993 875268.4898 848347.0576 1570989.577 0 1110195.4 0 0 1566223.622 632787.0354 1429570.356 1914017.513 2652869.176 3046306.507 526145.3426 0 1398621.656 902565.7218 0 0 0 1497303.191 680.4926_28.1 - - - - - 680.4926 28.1 4 680.5009_25.9 3878992.275 0 1579298.458 1542142.226 7350089.695 7502374.001 6050277.599 6517498.487 7704931.418 6911883.015 5798367.348 5450452.893 4968186.039 6413914.445 5502043.338 6500471.75 5185956.937 5117807.051 6599860.204 5772943.338 5679653.583 5970591.368 4441606.677 5418543.466 5092863.059 5193401.861 5295869.483 5372051.924 6080870.222 4533019.298 6263641.658 6186608.913 5104461.162 5767524.776 6346637.126 4292610.935 6570269.232 5370954.322 5691608.982 5677445.127 6412412.631 5899370 5803974.631 5823790.563 3975809.675 4016247.314 2241806.778 1576525.696 2515175.254 252313.6906 654134.8765 2176651.48 4407055.223 4021833.283 5452985.74 5352621.55 5649340.23 5150906.387 5841322.395 5753424.102 6025592.805 6064246.153 6198893.71 7453433.971 5886411.52 4701174.66 5649347.656 5071275.964 4994391.728 5626737.634 4906855.321 6817601.694 4816935.394 4563192.755 6194677.706 5883509.402 5652314.256 5634235.227 5182658.901 5783958.868 7150389.33 6513456.546 6128757.504 6974765.48 6847391.194 5309674.818 6755855.68 6410233.618 6181210.566 7454241.374 6086232.841 6210653.813 5564888.837 5066808.672 700319.6228 2268096.328 120672.0102 4637209.256 526924.3414 1732960.5 4011953.225 3743848.741 5520440.765 5425924.622 5204791.056 5658968.655 6410976.507 6937714.602 7356450.726 3104518.72 5657367.661 5359451.852 5025718.046 5942507.04 5009678.664 5624609.288 6468735.949 6211999.491 6024143.53 5723388.052 5225333.45 4948554.433 6396308.465 5517171.925 6107183.92 5634986.652 6237382.277 6194288.452 5726904.904 5775816.62 6857674.257 6488097.168 5428919.818 6646626.052 7321616.118 6146315.787 6568956.715 6682612.045 6339702.833 6674642.407 4962491.601 5150692.563 1983012.063 1113432.993 629093.0072 0 1906523.607 402074.0785 5627771.277 4423653.937 6394764.791 5292316.639 5064365.688 5638073.194 5508049.732 5551757.567 5169595.826 4807941.52 5163418.874 5852939.081 6149937.713 7063480.98 5705387.628 4147648.624 3704740.052 6759683.853 6376525.854 4692100.442 5231255.732 6756891.377 5865544.09 5224905.416 5264567.971 5315648.033 5321105.488 7162582.754 7194021.423 5565014.05 8489204.008 6942037.072 4729087.134 7467259.138 7058616.693 6172825.204 6754025.048 5680747.067 5710415.561 1493113.664 1654098.461 0 6303729.088 680.5009_25.9 - - - - - 680.5009 25.9 4 680.6317_24 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3068772.212 1799720.213 0 0 0 1520878.304 0 2109934.098 0 2239428.841 0 0 0 3916980.613 0 0 0 0 548111.8376 0 1838079.27 0 1624433.574 0 0 2210700.879 0 0 0 1801908.778 0 0 0 0 0 0 0 0 0 0 2524771.825 0 0 0 0 1881407.851 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3771619.446 0 0 0 1839558.237 0 0 0 0 0 0 0 0 0 0 0 347915.4964 344318.1937 0 0 479669.5589 0 0 0 0 0 0 789551.3443 0 0 1026042.178 0 0 0 0 0 0 0 0 0 3442879.106 0 0 0 0 0 774885.1222 0 0 0 0 0 0 0 0 0 2381957.442 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 1796036.09 0 0 0 0 2993019.945 0 0 0 1386466.34 0 0 0 0 0 0 0 0 0 0 0 680.6317_24 - - - - - 680.6317 24 4 680.6726_25.4 4293325.902 830200.1033 877956.7137 1135424.333 3384009.327 0 1437398.528 0 3173455.112 0 1546240.029 0 0 0 0 0 1114687.695 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 1044430.765 1019498.131 866863.2527 572768.9491 891776.2896 649591.2977 0 0 0 3006912.727 0 0 1128469.972 0 0 0 0 0 0 0 3542406.42 3182544.748 0 1893862.418 0 0 668310.8662 0 0 3035657.497 2351091.881 0 0 2242436.173 0 0 0 0 0 0 0 0 1585099.105 0 0 0 2304142.022 2639971.67 687124.6835 690513.5937 504939.7325 272291.2983 502656.3967 507213.7419 0 0 0 0 0 470379.5053 0 0 0 0 2593712.27 0 3018665.033 1635290.228 0 2968549.298 3252860.041 0 0 2074915.422 1261879.791 2204779.933 0 0 3323887.123 0 0 0 0 0 0 2663660.879 0 0 0 0 0 0 0 0 0 0 500265.5272 465458.0582 261269.261 0 153362.7812 288204.3172 0 2349165.304 0 0 0 0 2338313.339 0 2651316.469 2065413.723 2421277.463 2608963.458 1814999.161 3846746.835 0 0 0 0 2594666.135 0 0 3715245.657 0 0 1869512.079 0 1388000.424 0 5556098.886 3374379.236 2919351.111 0 0 2665204.314 3144548.206 0 0 2388212.957 1199725.502 75831.51789 697319.5656 0 1908676.263 680.6726_25.4 - - - - - 680.6726 25.4 4 680.7154_25.6 0 0 0 0 639026.7652 2971133.493 797166.0916 0 783655.2364 2085850.032 527706.1227 605604.2249 596835.7328 692009.2464 0 539967.8962 1901403.327 2083429.104 580570.4681 689681.914 632857.451 714339.7669 654421.135 784767.349 623281.9829 794596.0196 745271.5631 565589.098 715532.9195 1973501.931 887538.6498 786866.0192 663326.7864 857508.947 739161.9826 1579247.18 710683.4542 0 2382818.712 855296.136 1000320.866 3191652.9 619097.5785 767457.1246 2034281.946 718351.0576 0 0 0 0 0 0 705622.3328 689310.9198 785528.4332 1786001.694 1965882.205 1848769.872 2750807.374 616517.7497 708189.9786 914844.1213 659051.6417 0 0 2664792.851 1827765.673 1268392.473 642416.7804 1846251.198 663440.627 794635.5703 770303.1965 742633.5576 717647.6892 705988.888 1476342.755 769840.164 737901.4766 702472.5973 1650636.818 1977138.382 612463.0627 1701247.828 798263.4404 629202.9054 1341486.219 782861.3776 774794.8173 611196.248 736949.0196 658066.3413 1411227.89 688741.7329 0 0 0 0 0 0 722169.3903 609861.973 1461296.362 804518.3347 620478.0406 809260.4575 721593.2416 788352.465 1875393.875 546753.3714 0 1635925.177 591829.369 400917.8164 3794542.074 599282.4463 611897.394 0 1606097.432 720829.9784 637886.2998 629118.6962 768009.596 1730586.189 0 1728503.99 774692.165 2556331.402 0 560144.6551 601540.105 1576062.413 463704.1654 2007252.862 577685.8474 3110580.475 502299.3562 665674.8435 1780017.166 1438371.061 1609829.011 624171.1885 0 0 0 0 0 0 803898.4898 806954.3373 1822054.389 830508.2488 706343.2364 798478.3446 712778.4397 2869722.054 751713.9041 572211.2956 555465.7813 703811.4798 3227540.706 2263283.361 677142.4661 826759.7475 699050.6807 1635613.465 1781486.293 681174.3593 708197.7968 1833742.279 405606.5127 778279.1301 584826.2815 1779368.215 559759.3519 692089.3622 1603480.693 1878143.894 813623.983 530362.7837 721112.7365 1427221.449 803488.8598 841486.9229 920710.4038 701200.2263 1915582.166 0 0 0 1328646.721 680.7154_25.6 - - - - - 680.7154 25.6 4 680.763_32.1 0 619914.9192 0 421464.4984 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 700519.8377 993083.1616 819000.888 938609.6391 313470.2261 360027.3698 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1079754.391 355543.6058 683064.4741 874193.152 532439.4902 404564.5653 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 436731.2647 709758.6283 732831.3235 787905.1118 812761.5458 326360.9141 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 0 0 0 0 0 0 0 0 0 0 505207.3079 658226.6423 959567.6573 0 680.763_32.1 - - - - - 680.763 32.1 4 680.8516_26.4 1027092.191 0 0 0 314007.3436 314176.0067 115379.2551 657561.0544 247270.5649 196646.3391 730363.6642 746820.1361 1846659.268 383648.7549 818698.1201 730309.8238 2273871.839 1186099.816 926963.3994 825958.8776 1154477.392 680532.2103 540140.7157 398629.0119 206113.4528 284535.7879 490402.6583 837833.9741 310796.1505 564510.6222 0 164381.6773 779346.3083 764848.9664 134445.8858 153801.4964 940240.5429 463036.9201 97202.08909 379006.1223 640219.5129 120560.0166 1456036.169 481141.5664 395889.1967 530396.7087 0 0 0 0 0 0 329997.0571 899196.2542 408989.0621 737255.364 519507.0751 330491.6126 1587431.633 437232.1281 407944.3708 729806.7343 413267.6541 338003.2333 294089.5792 467908.5206 323429.8653 391495.6587 312956.1425 692625.705 1212091.666 262458.7315 1327075.718 321683.9906 243385.3223 358237.9435 760329.6817 313836.9265 300194.0379 249657.1757 969587.701 653729.7516 344000.8907 731939.9273 391630.5771 641827.5066 456410.8129 220871.6026 1458375.307 1180989.811 314254.3236 548862.4007 744761.0997 1478312.935 0 0 0 0 0 0 315740.0055 903194.0485 537679.4273 414943.7061 407942.9523 833172.5578 227657.443 1073761.576 1397096.369 394555.3702 761077.8166 903544.3008 225451.1037 739058.7859 1983383.023 498860.8057 560303.4393 294736.6709 914436.4691 378891.6845 1272254.841 353616.6307 382622.4623 394365.3968 963821.3347 995769.0714 221980.4213 355735.3176 354260.9663 711819.9577 260385.4661 608778.8652 417593.3168 139617.4547 234555.1604 253350.3668 398162.3612 919475.5951 270843.6649 809982.9187 321330.448 322322.1737 0 0 227214.8872 0 0 0 176159.1789 247752.0158 378232.753 1284716.737 1515298.184 765573.8651 338537.3002 143713.6526 1161480.445 557140.8462 1797124.437 283851.1582 167504.5137 313873.8965 279686.275 615186.6009 406883.1428 369443.0456 1072259.358 310249.6808 213813.0515 368039.3036 1161071.83 457014.7225 609788.8963 1089300.597 630523.1179 142208.5042 712327.8418 494591.8552 775015.1141 792635.1412 343434.2022 309790.7363 464908.4667 603203.2184 132124.4341 381330.7523 476208.6648 0 0 0 361959.4113 680.8516_26.4 - - - - - 680.8516 26.4 4 680.9707_244 0 0 0 0 0 0 0 270804.7982 482488.2854 480703.2245 521486.4888 232948.6035 0 344947.1941 0 515172.4633 280469.935 196084.9457 468279.846 0 511540.6888 289124.2542 603611.8348 0 0 0 589671.8714 770019.6544 285316.8413 1339354.068 487431.6136 515703.3217 315407.6626 0 487394.3352 509577.1218 336079.958 772016.1984 593208.2992 280077.0782 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252345.2181 0 0 0 0 0 1370990.299 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28153.58252 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167430.7254 0 0 165633.2169 0 0 0 0 0 0 0 0 0 0 0 605485.3391 162248.8632 0 0 0 0 0 0 0 0 0 0 217088.9026 0 0 0 194749.8022 426980.6553 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 177612.8653 0 0 0 0 734188.353 0 0 0 0 204200.1367 0 0 0 0 0 0 680.9707_244 C11066 Bifenox;MC-4379 2M-H Unique NA 680.9707 244 4 681.0515_32.1 0 1876554.804 1881174.092 1576045.042 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 2417753.93 1496237.877 1730587.317 3028660.284 1071694.649 1010915.494 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 949514.0058 857962.2156 1633921.91 1301151.243 552860.4591 631245.1353 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1694497.882 904468.5793 1179196.529 1650227.563 833392.9946 548368.0473 0 0 0 0 0 0 0 0 0 0 0 0 0 2596289.518 0 0 0 0 0 0 0 0 0 0 1140570.827 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1101719.68 520663.3969 2930899.123 0 681.0515_32.1 - - - - - 681.0515 32.1 4 681.1709_288.2 311102.9702 0 0 0 0 0 0 492690.0207 946403.899 392947.2337 0 303054.8651 507543.2563 588439.3611 184838.6006 661620.9028 222536.0249 306562.9895 163763.9331 0 398781.0949 154463.7964 242397.3867 213557.8749 207038.1914 183279.573 175534.7162 211867.6791 650352.3064 656322.645 279761.5814 296535.8062 225391.7437 351386.9063 194627.1826 0 180988.8143 310858.4352 331315.0508 297517.3815 179381.0671 496456.7338 369055.8855 267017.0306 217752.7584 275642.2758 0 0 0 0 0 0 0 0 0 0 0 136847.1403 67698.90113 65916.15477 0 59289.70251 0 348959.2585 825436.4376 698244.3778 428858.3678 216575.5712 269107.0388 329138.9827 208116.6695 251351.7853 492932.2038 459631.1395 237546.5202 447882.4565 916437.1521 769425.7543 316602.5527 545682.1774 260882.5856 411964.947 534396.7646 122276.6352 346869.8535 465710.8579 579646.7309 888921.3389 698355.9752 345823.2754 373456.3128 618578.7791 555941.6435 336775.908 0 0 0 0 0 0 0 0 0 0 0 395367.4732 358055.815 301610.8452 357540.432 238956.3359 299739.7878 279165.2825 155346.3721 236141.3274 545564.8598 464780.2704 388531.7644 385123.6281 340779.9555 328161.3317 1021647.91 732671.8994 531993.8625 390996.5975 858505.0473 344800.3319 422807.8133 219215.3194 218514.6447 340297.938 208918.9966 445634.3254 307521.3913 451848.7239 265723.8599 247100.4244 345949.9827 268435.5326 557778.563 452568.1869 468906.5741 1134482.78 0 0 0 0 0 0 0 0 0 127206.6344 286796.2104 221605.0575 223307.2652 226056.5722 247855.2119 203642.2024 263051.7558 253490.3963 232179.8661 236369.8744 193972.0161 247193.8389 266114.4767 280810.2029 238746.8794 588895.2923 476416.9537 328994.4933 398526.0072 523664.4034 751545.6202 422284.602 335524.0975 187121.1225 460973.9387 505201.0885 1646251.566 448394.7851 492794.1246 446875.3276 404886.1065 743414.4015 265713.5361 717496.6341 590250.6148 0 0 0 0 681.1709_288.2 C19965 beta-D-4-Deoxy-delta4-GlcA-(1-4)-beta-D-Glc-(1-4)-alpha-L-Rha-(1-3)-beta-D-Glc M+Cl Unique NA 681.1709 288.2 4 681.2948_243.5 3607009.782 4145107.154 1521503.65 1553605.09 1267246.124 1289929.138 9249512.621 12891885.9 12804052.23 12692844.12 16629930.14 13378119.44 18097472.38 13228238.77 10544004.47 14518093.7 12325208.84 13075734.36 15821826.4 13313958.22 17544583 10478178.22 13537812.51 12481722.66 1473325.194 1535597.075 13894955.66 17026510.03 11275504.82 10781752.56 14155001.47 13310017.81 12078665.32 18496611.74 14669198.68 13507546.12 11175337.37 24036092.67 15312263.66 15073933.67 5915004.326 8439511.818 3378534.217 4299959.339 1324977.217 1257547.587 1360952.719 1398557.806 3981104.779 9693819.733 1641949.085 1482085.919 458668.7699 529835.1805 16400541.41 15080038.16 9235982.414 6412534.493 6287343.316 11158168.91 10092193.95 7533365.49 7806300.017 12416937.68 9434162.435 16460174.24 11659548.24 20728354.41 14990232.07 11419386.8 13122306.11 11452516.15 985903.3608 877571.7155 8089338.446 15419589.38 8019638.207 22416866.3 15898690.54 11444785 12925656.56 17917991.97 9222413.805 12164491.33 6389583.193 15662774.69 8048937.9 14359594.97 11036078.07 11866580.9 9584304.607 11567054.26 538552.2722 527541.209 634125.1492 657683.5413 7921203.659 8552886.875 3332431.591 3486813.029 0 0 10482101.87 9953860.312 19572028.08 17476374.87 10198901.64 15385373.39 8740534.714 10354743.75 13545527.57 7724343.246 10583302.51 7515104.692 14421094.53 18027210.1 10756171.79 8235878.212 12550165.9 9169014.402 0 0 18039060.88 11255566.28 12246630.28 10394830.67 17460935.82 8712799.409 14506745.4 7963476.885 11072074.49 20401104.09 10167515.63 8709955.967 10062693.25 14500059.42 12702090.79 8027428.895 16270276 9957158.241 0 0 1985040.646 1798802.619 6553342.892 7938174.194 4128873.143 4252404.201 1253022.95 1226044.279 11808858.11 6852304.471 9591778.804 10149809.75 6422574.747 10308642.6 10517593.12 9603807.043 14575405.92 12964450.64 14453478.17 10687301.24 7926688.036 17287562.11 8032742.518 16941449.75 8212955.852 1525791.49 1645628.903 6536623.589 10942201.75 12825700.78 9280495.737 6438396.79 14259582.83 17605480.13 8086254.115 10367743.98 16205947.61 15179631.51 11789308.78 9653569.181 13027430.69 17249890.91 24959487.73 640166.8745 657145.7146 3884936.595 3446483.874 7177502.74 17239390.28 681.2948_243.5 C03263;C05768 Coproporphyrinogen III;Coproporphyrinogen I M+Na-2H;M+Na-2H Multiple InChIKey=NIUVHXTXUXOFEB-UHFFFAOYSA-N;InChIKey=WIUGGJKHYQIGNH-UHFFFAOYSA-N 681.2948 243.5 4;4 681.3203_200.9 443225.0976 329267.7811 352901.1068 388945.6313 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 197897.0003 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 637518.7026 470974.166 591535.2892 232973.9369 349835.2474 391299.228 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 689586.8923 643100.3583 239661.8688 183580.5933 357656.2857 384709.6978 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 718091.1262 611672.4287 305427.0079 186494.4264 374419.3748 348215.7429 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 665296.1025 671796.8704 417107.9302 446687.4885 681.3203_200.9 C09441 Fetidine M-H Unique NA 681.3203 200.9 3 681.6178_243.9 0 0 0 0 0 0 0 156934.7637 145149.9232 155987.3996 163937.5685 128106.2891 332617.9024 0 662534.2261 0 188625.3237 128337.286 188990.428 132811.7359 231673.4876 67078.96904 0 0 0 0 119980.1811 245505.9265 0 86120.98777 0 164165.182 186934.8324 196437.3866 188571.4962 117852.9181 0 337889.307 0 191037.1036 0 257556.3673 0 0 0 0 0 0 0 0 0 0 27981.2282 0 0 129576.1711 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114787.7127 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 78563.22473 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284902.3815 0 0 0 97179.74679 0 0 0 0 0 0 54893.18436 0 0 0 0 109577.983 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 681.6178_243.9 - - - - - 681.6178 243.9 4 681.6296_23.9 0 0 0 0 1461242.875 0 1488112.928 0 0 1769552.561 0 0 0 977187.6264 0 0 0 2214664.517 0 0 0 992416.7297 1342179.261 1991713.666 2319654.733 7276000.167 908303.1757 0 806651.3779 2414623.648 690354.1401 1057856.367 0 1267911.256 1543332.459 1687385.685 0 0 1142099.561 2047726.344 1175679.048 0 0 654742.4622 2898109.596 1597022.956 0 0 0 0 0 0 0 4763140.468 576331.8807 0 1357494.806 2083566.455 808759.2943 2670744.739 3037599.561 1088915.374 0 3558254.212 3315760.506 1378094.281 449222.2133 425397.9121 1083695.413 454980.0362 921323.2224 928168.7937 0 1318189.812 409571.1576 3075907.428 521318.0279 718481.7454 450763.6546 385452.9972 1946202.214 1384758.023 1993638.487 3867476.842 415253.0229 0 1407442.08 1075449.171 1645746.679 2109968.037 1809922.789 1128379.028 3982570.247 5479125.882 0 0 0 0 0 0 0 2466119.85 2878885.002 917233.5187 0 490214.8731 1169231.459 1130451.282 357994.4432 0 0 0 2692828.412 1395323.231 1910244.291 0 1657029.608 1511395.415 429310.6348 2228515.189 2450566.456 0 198611.5643 2852470.709 0 0 1615292.516 2947384.829 0 0 2600837.537 0 0 2379779.561 3709654.697 2850384.39 1043519.457 2657281.149 4741555.332 1830825.918 1478244.907 2608308.39 0 0 0 0 0 0 2644871.692 22841.20977 0 866465.6494 0 3908816.143 5952515.413 1351161.275 1221142.296 0 0 415159.7156 2216367.295 2181846.72 0 1040010.991 0 0 1901184.068 926007.6564 0 1802016.317 2644317.706 2092567.186 0 3125692.966 0 584143.9996 0 1420922.113 3871619.645 0 0 0 881132.7659 3588002.595 1952811.472 1263812.695 3039709.504 0 0 0 4697761.808 681.6296_23.9 - - - - - 681.6296 23.9 4 681.7368_26.1 0 909307.4093 1517580.043 0 249281.8258 336729.6054 381903.1924 560817.7822 353352.0434 461765.5661 1682286.786 660361.0179 342840.4523 589490.6681 371651.578 1398817.388 898430.8219 276772.4925 966909.8357 698664.403 1130605.712 433048.5292 395452.8467 321039.2686 619072.0794 887682.7227 250614.0727 1054306.177 282300.8029 506363.475 400109.2811 315777.7934 396157.763 329704.4461 1446190.383 664300.5338 301556.4433 1126327.026 386426.7451 370997.4568 325590.255 609890.8063 261702.1993 517494.8953 650356.7351 354274.5001 0 1763703.876 0 0 0 0 504195.6394 493948.846 532446.8401 384407.7337 471520.4119 1069821.066 526569.3997 463990.0995 653055.8663 685271.4284 530920.5281 700007.5536 630752.4733 785571.6451 567519.6179 429869.052 457674.2557 586497.5237 438800.129 651448.0497 660222.1925 621586.5012 697472.3063 387001.7048 436064.4108 514149.3202 581950.9869 587201.1966 608531.5973 647062.497 386461.0411 467387.4727 534392.3185 1555282.964 359843.9814 517740.5831 762741.7631 421872.9993 681490.8319 320874.1721 397505.6679 595823.9738 1337698.449 0 0 1346179.703 0 824902.3003 700867.336 669706.7343 403073.9027 660988.0897 339163.2747 675987.1309 586591.8477 751926.9151 822908.4128 302969.0796 451476.7937 374626.3445 516658.1634 317627.4942 363653.9786 369620.1807 383568.915 325266.4074 441050.0288 493663.1245 774292.5677 559840.4405 757668.6927 466357.1393 1165000.76 886973.6443 714139.3056 1485629.143 2519168.065 0 300354.7829 280923.606 786361.123 537623.4068 406967.4194 562421.3229 527234.5447 588132.8963 493918.9685 447784.7604 392465.1045 357052.9043 0 521989.244 0 0 0 824392.788 655720.2763 754557.7406 731530.6508 862993.581 534157.6429 638429.6806 400894.249 666323.9624 504464.5361 396085.6388 1363543.77 450621.8662 461930.9899 408460.7025 339865.7014 496999.6788 438933.3956 497312.6604 332193.9648 635490.7669 556800.47 430209.2379 1359525.602 601681.3784 516227.5651 359399.1954 544257.8546 457408.7332 438335.6991 379631.9822 583924.5876 1082163.055 471857.9147 487671.6795 599628.5631 484765.1291 465538.8814 502637.0348 515056.7517 0 3381374.966 0 591713.4874 681.7368_26.1 - - - - - 681.7368 26.1 4 682.1741_276.3 0 0 0 0 0 0 0 0 162540.1423 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395132.2615 0 0 0 0 0 0 0 0 0 458850.5393 0 0 316732.5469 228016.3248 329680.2342 0 0 0 293013.0918 0 0 0 0 0 0 0 0 0 0 0 0 0 116608.6453 255873.5222 93003.16583 148194.1921 2055572.853 751049.0933 196015.165 426878.8358 259610.5894 152672.7604 155127.9052 282605.131 152231.4933 107811.6334 125206.7329 565618.9959 158430.1719 755464.8435 107618.2519 182267.8324 276228.4675 673762.38 246063.1048 186382.4247 356744.7755 95905.12047 876126.2943 200557.7833 694826.8016 449384.9967 223931.6976 175136.1187 725185.8538 177675.329 109837.2125 166919.8673 0 0 0 0 0 0 0 0 0 676954.2403 0 878547.3112 291868.0576 233746.8631 158582.1476 242964.6138 129157.2613 151045.3304 198234.3855 246141.1147 176233.8082 191834.2987 207304.9337 276877.1936 445196.0578 274648.3396 565828.2531 498792.1386 133936.1382 138443.4092 1052169.926 141031.5958 293196.3494 473875.2668 483642.6726 313342.2745 1050027.807 140114.1823 113824.9074 167668.3082 148936.9149 195123.3079 245058.1604 180752.4786 391267.4084 151861.3873 465556.0956 635041.1803 0 0 0 0 0 0 0 0 0 297599.3392 0 250962.1196 176289.4334 198084.5887 206876.2874 438732.9542 218178.9372 99488.87673 111249.4497 150056.5738 235428.9126 377703.611 281270.176 167571.5132 345621.6788 525524.4645 448975.0384 377120.1226 263765.1682 350942.5968 430713.8013 284669.6612 243486.7282 429207.3725 387913.4171 376340.8374 1612929.118 456239.7354 432142.9046 476270.9466 371931.864 293903.3213 269078.2827 342008.307 423153.2809 0 0 0 0 682.1741_276.3 - - - - - 682.1741 276.3 4 682.2981_243.3 1217869.799 1434216.419 531386.4323 558913.9423 455601.5906 466838.3464 3262125.589 4846900.662 4733369.951 4790427.937 6122578.872 4958119.996 6955569.041 5046116.715 3903818.405 5302671.951 4486095.748 4719940.874 5758532.248 4859328.728 6302018.302 3857661.741 4885109.336 4484812.028 527322.4839 533643.0055 5197691.311 6089692.355 4213914.201 4092082.301 5114770.135 4903715.435 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926471.9003 719360.4762 928423.1376 699871.1631 615445.7365 634582.4078 1327516.092 931964.6334 0 277249.0378 1271991.211 1534450.146 801596.9934 901475.8084 607424.8116 917539.8533 509562.964 1078832.273 901110.6146 1266027.686 2075707.077 506951.7166 700772.7074 2042581.426 841723.4987 379168.6251 1047664.778 1044229.044 978191.7046 861152.1432 975092.5986 912993.975 822093.7736 764731.4668 489525.4766 721364.7069 0 526959.518 1006609.605 1053873.632 631541.6031 0 888428.5329 621011.4761 706722.7893 774293.7183 503900.7803 1056259.714 840655.363 760419.1557 1011446.182 970912.4742 809428.4953 628005.0487 1625685.855 1141569.426 158239.8386 295195.1095 1454148.686 1381225.724 756697.5049 659371.5104 815843.5265 676011.4883 1131489.959 916906.5857 774852.9462 960983.3121 935783.2248 666102.6891 537214.1151 932898.4339 2087864.506 790893.3205 743726.5436 863965.2071 3584723.755 629534.1162 671050.6743 690575.4432 869080.5236 764134.2637 481429.2207 892610.645 843584.26 1746118.303 706221.4735 618710.2938 846875.6658 943667.3159 819368.9172 594503.8753 738633.5379 921671.0644 1035221.498 640709.0553 1112046.066 801633.7561 849858.6244 1231880.346 1253782.892 387188.8146 888338.678 684.6647_26.1 - - - - - 684.6647 26.1 4 684.756_26.1 3497145.956 0 1251206.76 1235570.815 4764280.426 4473085.875 4368895.094 3397461.21 3903761.512 3783993.016 3238700.107 4940535.476 2404722.688 3751029.497 3532666.003 2639034.323 2302029.759 3426399.954 3363311.3 5391634.705 5368031.907 3909525.381 3414055.027 4162821.965 6209685.514 3731864.228 3874773.59 2922317.071 3551260.463 3689830.408 3562228.403 3840853.178 3223144.413 3759522.139 3952358.04 3516233.177 3379435.111 6526894.791 4064377.681 3903084.273 4064006.766 5787516.466 3424890.113 3831561.452 5192238.788 3768371.017 1283434.076 1291108.061 0 0 0 0 4537676.899 4756640.838 4789705.831 3852920.243 4429354.042 4293125.1 7063994.404 3774442.941 4920098.626 5064884.205 4566815.499 4556333.586 4287453.052 4231979.722 4171599.841 3412413.799 3680149.633 4250133.912 3867827.054 4318483.222 4942857.336 4725780.532 3973504.817 3547179.158 3287279.7 4374246.608 4038506.071 4280136.469 4289150.364 4319199.934 4043494.67 3573695.728 4137876.236 2236941.83 3987850.145 4261191.501 4429493.305 3426163.936 4188360.967 3345803.935 3949658.621 4222821.242 0 0 0 0 636229.7442 1164772.298 4951891.52 4887163.07 3895773.183 4826306.847 3255983.635 4842280.43 4655054.653 4500193.469 4658596.907 3860747.123 2527002.769 3760212.875 4001198.24 3163046.861 4014882.218 3797230.535 4240244.551 3908853.067 3822304.478 8288936.469 5158685.679 5203448.897 4552485.814 4180931.634 1432144.15 2695005.57 4473360.526 3962181.999 2846188.909 1576416.786 3886375.92 3399300.524 3058200.177 4218516.275 3600773.953 4165361.883 3897816.593 3998386.116 3936930.209 4417297.37 4200425.056 4257674.353 514848.3751 538659.7464 0 0 367080.2177 445078.7835 5195957.897 4711355.573 3762723.953 4996266.663 6540071.076 5119641.292 4263236.259 4005271.055 4133711.962 6728750.724 3093033.405 3744331.824 4305098.169 3606272.99 3565263.827 3844054.668 3292580.292 3801909.946 3622279.072 4580801.232 4833829.599 3309194.751 1883074.621 4077597.318 4359652.449 3294903.97 3086792.735 3235436.389 5083086.892 4038273.254 3027342.413 3379406.404 3952850.605 3784345.461 4329172.014 4316886.799 4082872.273 4296239.635 4223669.785 226981.3001 354485.5184 0 2859159.697 684.756_26.1 - - - - - 684.756 26.1 4 685.4734_215.9 0 0 0 0 0 0 0 0 0 0 0 0 97143.33772 0 0 0 0 0 0 0 0 0 0 16645.72806 0 0 0 38107.94664 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208611.9994 0 0 0 0 0 84111.9759 0 0 0 0 0 137260.235 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128727.0609 0 0 90230.7471 441656.356 410499.7861 1100111.558 0 0 0 88688.46758 0 0 0 126228.8352 120218.1756 104220.7365 0 0 0 0 80350.65805 0 0 0 84897.33966 0 0 0 179469.2077 202145.4667 0 0 0 0 86231.61926 121923.5523 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150147.8728 0 107171.8482 0 0 0 0 117378.2481 0 0 0 0 0 238751.227 379516.2674 0 0 138734.0466 0 0 0 0 0 0 0 0 0 685.4734_215.9 - - - - - 685.4734 215.9 4 685.4927_31.7 0 0 0 0 0 0 882357.7322 2285075.691 464545.6721 728850.7064 638451.2046 0 264710.0958 1557197.212 1043743.282 596836.9637 870800.3438 672024.2357 755326.7976 2034046.86 0 0 723221.6249 333794.5313 0 0 2328975.018 592492.7194 1981961.292 1160254.285 94101.63027 550471.5408 414915.0266 2883356.244 861235.52 652060.8239 2068023.03 1050093.834 1526519.003 2124466.697 0 0 1395772.331 354123.5391 0 0 0 0 0 0 0 0 913992.8571 1008070.939 891903.1665 1054943.999 1969798.063 2040229.937 1786824.764 3089806.658 413746.0644 200615.853 674308.2455 0 1098648.929 348403.7868 0 942174.2425 808176.9936 1463642.828 2087518.898 486551.4021 1146199.901 478190.2186 1573780.91 2083295.991 669235.5754 2475013.033 202043.1783 267607.5688 745991.2743 1033078.149 0 710933.718 919930.1437 1849068.861 603439.4 868500.1431 1554549.67 1635561.783 467931.5767 1387967.468 395943.5313 982485.1299 0 0 0 0 0 0 360622.8279 570428.3612 3533610.949 1494021.548 1284838.982 1711613.114 423725.5126 670961.905 1085016.984 0 667709.2895 606672.0325 734753.277 608759.0147 2105192.057 1183857.654 547152.4655 622707.9425 1897836.551 1035152.14 387058.9929 497384.4054 450224.8618 836037.213 599025.6812 1256193.059 1519064.913 1014508.851 794561.7164 2521458.796 635626.0583 784101.8697 1141726.859 805145.8186 1040899.582 2094566.537 778559.4061 568554.8107 592219.1099 1087315.284 858596.7387 791326.0064 0 0 0 0 0 0 477213.971 524830.034 1199137.531 1538806.936 474918.0115 1543020.164 2762407.235 509073.9705 569064.0275 863220.9485 710083.6669 1246318.87 424987.3112 2301330.504 0 2671723.603 2154140.911 848406.9429 575138.9582 487435.824 639670.9714 540300.3282 1439086.085 866078.6407 597482.1889 679467.604 883512.4309 704024.8458 1710736.812 491056.5013 997650.6188 791548.4403 3233392.733 1353430.497 888043.6474 896749.8029 986606.479 419979.3457 431768.7269 0 0 0 0 685.4927_31.7 C06092;C08660;C08672;C08680;C08685;C10814;C20059 Veatchine;Atisine;Cuauchichicine;Veatchine15-deoxy-1617-dihydro-15-oxo- (16-beta20S)-;Denudatine;Garryine;Paravallarine;Samandenone 2M-H;2M-H;2M-H;2M-H;2M-H;2M-H;2M-H Multiple NA;NA;NA;NA;NA;NA;NA 685.4927 31.7 4;4;4;4;4;4;4 685.524_237 36272137.46 28833685.56 25632350.36 24704365.81 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180037.2436 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285724.709 0 0 969083.8477 0 0 46129983.28 46803812.62 35538185.09 27134574.35 30456292.36 32691439.76 460962.5067 126597.8292 0 0 206269.8751 0 0 0 0 177083.014 739220.17 0 0 0 471371.5584 565264.8856 0 0 0 0 439445.4732 311612.3031 0 0 38336.17569 162149.5344 0 0 0 0 23929.56877 0 0 0 0 211991.0015 0 0 0 0 335077.6098 299786.5589 53075752.77 54233933.97 33235373.91 30124991.5 33482402.79 36887245.9 520174.2373 532605.0064 313028.6281 613469.0291 372770.1393 0 556881.7141 0 0 659907.2948 0 339025.156 0 285600.109 603179.826 583392.8123 357659.7526 655370.6383 335000.8683 393154.0911 763672.1689 780614.6458 334293.3114 583171.2077 936760.3838 383635.3675 0 829987.7046 842382.1511 551494.2281 289378.7605 623062.5993 0 248666.0745 487625.1483 833642.7125 0 711605.3672 404463.6292 451270.9913 697089.1669 749339.7831 58016390.82 52732065.39 37752524.81 22742107.69 24824399.8 24091772.25 243368.9922 298819.6039 105049.151 0 2185453.024 190327.6243 123710.8077 0 395448.8963 336365.4164 831581.9106 0 90812.21858 120630.8195 145873.036 520341.8219 151087.692 337070.1971 336824.6063 443594.5635 436091.4145 0 259192.1624 297206.0648 391119.185 270059.7376 351632.4592 0 0 1613971.794 172582.784 0 397118.9621 174895.5714 0 644466.2238 419646.5699 384882.7171 431962.3132 58054294.81 59039498.71 40743124.33 33251084.15 685.524_237 - - - - - 685.524 237 4 685.7553_26.3 1919495.144 0 0 0 693183.4132 301634.3552 396870.4369 352874.1472 367256.8849 280916.0217 748368.5033 523735.4138 0 830343.2251 472554.871 1923866.077 1138682.623 256725.8025 1384267.267 624404.7031 781402.8239 458000.7753 267410.985 344533.9542 277528.3628 502205.8893 348586.1332 911242.1676 430415.6364 276403.2093 532296.6294 385537.5796 346244.629 278883.833 387915.3885 738343.7749 471287.6937 506393.7024 393033.1813 339500.0977 378458.7551 534945.7066 560649.3937 421655.1809 355452.9386 461771.8112 0 0 2322589.078 1645376.705 0 0 497940.4158 529047.5282 565298.4428 458326.9148 514558.1403 452149.8681 448475.337 827871.2461 456947.3228 786978.6558 551638.2017 548560.8883 662261.4544 762708.042 395288.9549 416647.3115 486693.011 514411.6384 499663.6494 509616.8895 594302.7308 509967.8756 536551.5962 397306.7386 288262.1504 431687.5312 450486.5494 538616.1523 431813.1595 511366.4084 412866.0931 642675.0366 508863.8928 1078162.241 566300.3768 548565.9134 471533.3479 433986.7223 490848.7951 276471.2583 1095690.287 327254.4678 0 0 0 964732.8918 0 0 538684.7311 898397.5453 435720.4129 691138.4921 552802.4526 598489.0427 648307.3978 556238.8031 398917.1399 293006.4835 1577562.965 394901.7249 442643.2337 307371.6724 422089.571 475756.8713 485309.6481 452973.3175 426117.0686 514504.9781 630429.3361 719765.945 582719.1522 403339.7798 3285343.437 862968.5441 661217.7651 359040.4389 244890.1936 249209.2373 574470.8371 360013.3033 338680.5436 488808.201 334762.2359 495932.3967 282153.2725 433305.7043 478977.0794 523971.8349 573191.8829 455494.531 1808204.998 0 1559290.88 0 0 2436412.889 561300.3882 607079.368 337038.1103 595391.4317 451402.5812 520504.1004 387180.2081 398829.8466 394118.36 324085.4939 331240.0995 404222.1838 448652.7956 270730.0646 373455.9609 353319.2353 377383.3345 369315.2542 879164.0288 587107.465 624638.2228 347789.8769 1616141.463 485610.7878 449015.3486 284961.5455 542245.9314 1254221.678 1139475.08 412680.6185 462281.2982 536778.1333 346619.9485 422235.5064 375002.343 884465.0186 451709.5314 432709.8264 470783.8463 2133164.134 1189001.859 1305631.293 482668.9456 685.7553_26.3 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+Cl;M+Cl Multiple InChIKey=AUYYCJSJGJYCDS-LBPRGKRZSA-N;NA 685.7553 26.3 4;4 686.4916_27.5 0 0 0 0 0 0 4076708.084 0 0 0 0 0 0 0 3951430.508 0 0 5439869.808 0 0 0 5598903.626 0 492072.7094 0 0 0 0 4273696.27 1327815.143 2981600.227 0 0 0 0 1892099.867 0 0 3538895.461 0 3845148.948 0 0 670616.2272 0 0 0 0 0 0 0 0 0 0 2437630.86 4997834.173 0 4311686.694 3512532.98 0 3054295.054 0 0 0 6571182.347 5252305.314 1546776.576 0 0 4092033.264 2770571.679 5619226.265 0 0 4389602.785 2558507.188 0 0 2518560.74 3368236.244 7378011.821 3052286.403 0 2745196.781 3235108.601 0 3133477.761 0 2455267.52 4748975.165 3862853.039 6244302.171 0 0 0 0 0 0 202086.9245 0 0 585267.9285 3816095.005 0 0 3861543.76 2128008.964 4466115.191 4965603.487 0 3763967.885 3671948.153 0 3609450.433 0 1565031.623 6618099.942 4223950.798 2157547.889 4966143.457 0 0 3910739.714 0 649376.3977 0 5383364.43 0 0 0 7234910.815 0 4203965.91 3894249.218 0 0 4692465.064 0 1987510.655 3009690.639 0 0 0 0 0 0 0 0 0 0 0 3062782.493 1493030.006 4141776.898 3874061.459 5701392.105 0 0 1277063.484 4990331.199 0 0 0 1353795.164 0 0 0 0 0 5880599.137 4936238.19 0 0 0 0 0 7490871.951 1300747.432 0 4768305.047 0 0 4779077.559 0 0 1314508.039 1091559.213 0 0 0 1547593.413 686.4916_27.5 - - - - - 686.4916 27.5 4 686.5319_237.1 8081670.252 10053144.67 7850117.197 7863249.292 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 15992286.74 13883319.89 7628912.659 7521811.522 9832738.713 10767856.69 176668.1181 164134.7673 62449.43128 0 0 63167.27776 61570.25169 66088.00761 0 247471.8957 124382.0337 77014.03445 69053.14696 61898.06682 269293.914 88587.11001 0 61708.20008 63371.08953 0 205866.835 176364.7604 0 71109.92946 103120.3905 68499.85166 71051.57494 64568.43001 0 66073.84805 93127.17795 63193.45149 65266.10985 65566.24949 70196.85276 85664.66386 89468.86406 64180.3295 73593.85852 0 116166.9179 201270.5579 17002388.17 16445682.99 10742712.33 8746245.898 9982081.383 9318801.453 58805.71425 95841.18746 29359.55282 60792.89373 68897.0592 0 68701.24483 0 31319.99815 37373.77824 45328.3387 27865.62727 33933.7482 26905.67653 41376.11067 93255.94203 0 56362.1067 36370.98204 35114.47699 94120.2872 124177.262 27741.16298 0 195293.6422 0 39402.0327 44659.63086 231273.9132 0 0 52546.02809 29866.26234 100310.0397 75676.20229 57256.19583 44611.29693 55287.42928 55721.72643 53692.23264 70496.50497 82677.36277 16459901.22 15729877.62 12509230.85 7368491.569 8071688.083 7849881.958 0 0 0 0 475275.2933 0 0 0 0 0 8541.034836 0 0 0 0 96943.56627 0 0 0 0 0 0 0 0 0 0 0 0 0 335209.4504 0 0 0 0 0 64305.4674 0 27567.80953 4617.873301 17495524.87 16085627.69 12017558.75 5367764.5 686.5319_237.1 - - - - - 686.5319 237.1 4 686.5343_23.8 7119766.56 3040986.469 1034771.702 0 4724507.059 5050408.587 2638874.385 1215951.553 5440441.565 6392977.936 4207515.601 2468083.28 3343440.708 5123285.91 3194463.862 4426317.832 2036762.971 4436453.775 4316666.676 3645552.868 3737198.038 6749812.067 0 3440102.218 4764860.538 3849914.946 2973907.552 2561504.977 5010113.128 3882725.438 4566403.754 4680386.921 4350999.511 4319360.823 5618121.548 2300752.327 3166319.171 5334536.174 1123991.415 3665329.855 3940520.586 4802500.876 6021412.17 4551837.545 4286439.125 4431595.609 0 0 2744984.92 0 943278.0281 1492174.676 1641658.873 1203216.422 4849557.516 2993274.922 7220460.464 4338587.841 3612487.002 4674397.612 2296461.568 6423297.009 5153944.747 5500455.723 4996100.805 3889030.948 5358750.53 2607912.505 4389465.648 4006643.444 3835315.33 6647867.137 1789069.449 1363787.639 5527419.818 5784775.06 3184414.146 4699094.434 3981433.053 3340126.435 5155894.015 3662199.5 3516648.063 4737479.495 3837760.311 2718401.776 2916136.626 3992312.392 2916275.222 4330021.69 2685291.004 3360806.957 2636237.898 4116969.887 914913.0966 1193890.121 0 1097449.5 2098828.266 1404402.827 2204939.525 2182213.133 4307822.59 1903745.588 3576967.118 4194496.106 3666643.188 3807256.346 4874705.086 2402519.817 2805583.817 1624268.551 4677079.843 2314605.373 2985151.529 2743914.9 3460801.458 3372153.24 2794401.215 3339774.471 2011208.218 2412441.899 3923502.411 4801329.986 1896597.789 6981958.817 4773687.821 7002386.391 5870802.458 2230209.115 3161219.258 2623800.54 5801491.918 4260729.105 9113336.528 4306126.174 4284696.073 3252950.557 5275056.688 6762769.887 2483086.4 1996845.194 1382354.812 1475454.417 1564141.888 1265378.335 2754425.527 1523027.175 2415540.789 3493970.846 3066394.722 4322172.742 2098715.423 2528913.599 3370366.811 2436458.821 1980034.789 1943681.429 2305569.545 2804173.642 8096331.27 8620528.095 5041433.016 2495405.732 2885635.086 8296173.276 3000793.171 3850682.788 1823008.641 5138114.068 5405702.902 1918340.632 2080935.237 2627812.491 3411623.922 7007767.534 0 2156347.519 6309426.414 1777907.154 2511815.383 3423694.176 3056077.461 3590844.741 6707879.12 1833835.098 2799334.452 2350427.101 1305758.809 1625136.192 7950672.495 686.5343_23.8 - - - - - 686.5343 23.8 4 686.6429_24.6 0 0 0 998981.4079 0 0 0 4205335.86 2401700.586 0 0 3218264.892 0 2108920.51 4761625.908 0 0 0 3450159.463 1207265.08 2759496.098 4108180.67 0 2557244.815 5654184.342 5272696.176 388865.5928 0 1395879.47 0 0 2995926.885 2505816.792 0 1950435.435 0 938240.3097 950112.5046 2692516.618 2706906.165 976503.4662 3403304.56 6311860.369 0 3725932.848 0 601865.0131 0 0 0 0 0 3134425.076 1507943.73 3963080.624 0 1682596.521 1352754.664 1577622.785 4067801.42 1299477.105 1211373.728 1819986.872 3003463.53 1394101.14 1360450.905 1882186.294 1015597.459 3840843.755 1318988.355 1391020.633 4502527.216 3656227.184 2983616.627 1322388.978 1328833.092 1443650.193 1733588.033 1277992.383 1384175.061 2479836.698 1338797.786 4320343.611 1299194.005 1197864.463 0 1288347.567 1708060.174 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1358860.242 2046077.678 2093045.731 675781.2947 0 1808402.624 2563957.939 1375867.24 1165142.558 1778185.806 1204833.556 1910089.558 1666334.871 1108319.734 2102309.975 1755321.986 1365422.16 1844170.744 2413947.971 516226.2214 1921542.418 2368151.152 1641826.915 0 0 0 1208992.122 692.6668_23.2 - - - - - 692.6668 23.2 4 692.7_26.3 3049879.484 2387286.664 3610331.992 4378328.795 2240326.406 2179258.832 2864175.767 2778693.754 3136325.355 2367747.504 3251848.242 3027130.5 2265438.423 2631055.474 2778011.981 2295762.186 0 3405715.168 3033890.098 1698771.467 2142951.807 3733665.399 2874601.402 2677015.012 2865046.936 2872306.68 2362317.966 2703302.25 2389089.813 3151490.987 2611727.142 3265357.259 4453878.888 1335716.758 2748509.024 2484853.605 3137648.718 2564898.311 3445893.431 4450454.218 3362524.245 2434556.438 2160040.334 2943808.998 2324146.982 3334196.51 3471789.555 3312555.507 2331127.855 2262690.043 3478117.005 3151583.65 2267283.017 2373826.433 2765695.387 3825179.561 3141346.339 3294023.149 3147876.932 2230168.759 3842475.532 4109142.284 3199142.625 3608337.74 2959811.3 3376294.827 2893396.024 2501938.474 3031446.545 3327994.576 2892516.591 2690223.793 3297285.034 3358199.247 3156835.687 2435066.767 2775776.118 2443525.766 2388029.72 2915023.323 3103053.819 2490447.17 2010439.444 2508732.077 3115852.333 1101405.865 2595679.623 3243026.266 2934068.268 2796597.668 3191522.123 2063936.809 2675771.481 2471378.005 3562042.14 3640966.309 2352373.111 1774946.438 3866848.977 3707117.958 3482738.363 3159573.116 2980198.876 3560856.993 2915917.317 3392409.446 2187663.528 2683785.811 2604822.469 1661730.726 2965330.319 1692406.325 3253212.093 1212004.998 2581271.203 3117602.271 2006118.322 3047352.382 2903786.581 3463454.087 3523537.832 2384708.327 1805283.076 3069127.369 2959651.759 2638915.35 3901582.502 3368156.046 3055326.808 0 2841672.528 2460497.656 2245776.533 2639125.567 2345268.161 4139378.348 2787383.405 2976679.752 3218467.423 3024175.049 3133931.974 2558706.459 4257675.787 3959281.605 2479657.416 2600306.531 4436685.87 4721384.02 2592156.219 2435902.634 3717594.902 2975809.888 3803027.877 2784915.812 2974927.13 2444133.338 3493016.428 2732065.651 2572852.808 3832678.493 2926516.248 2594477.428 2301848.578 2776415.299 2420732.223 2565176.229 2989468.12 2952714.659 2273052.484 2719442.335 1469852.874 2272050.509 3521883.111 2420422.414 2097968.828 3001734.176 2162316.014 2974825.56 2496231.331 1384483.43 2520357.163 2312447.944 3545616.388 3353708.965 3118450.731 3297951.312 2643646.752 3546206.985 3873359.069 2392496.137 2674677.78 692.7_26.3 - - - - - 692.7 26.3 4 693.245_272.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225791.6672 0 0 0 0 0 0 0 0 0 255665.3812 0 0 0 0 0 0 0 0 388544.5926 0 0 0 0 0 101371.5563 0 186192.726 0 0 0 0 0 0 0 0 0 0 0 0 0 118582.4271 776655.7175 333811.3947 94262.13884 400877.7186 230973.0303 310082.5962 182795.2155 325370.4044 394767.5971 0 531888.906 531544.5973 110419.8305 0 81687.31217 212727.9674 127047.0692 131583.9561 804410.3683 487476.1916 227942.6876 328752.6166 0 325703.2749 0 170800.4403 132029.8513 298967.2039 255904.195 215461.8867 177260.6865 227316.1079 102151.77 340646.3868 212102.5509 212185.9139 164599.2011 0 0 0 0 0 0 445754.0023 0 0 488274.1032 806551.1226 311370.9949 532230.0613 289830.8934 146479.5249 52708.96344 87039.74414 101647.8116 133308.9967 24884.67374 166710.4789 238835.254 424931.5491 146592.7788 273942.8329 130525.3063 173232.6685 318049.6093 378835.5414 259007.3384 247507.0245 396736.9417 266080.6595 296116.4833 237526.6672 344587.4584 425467.5427 329404.7116 102007.1964 270864.2339 41882.84643 291095.1879 122664.8148 496225.9827 366145.5011 299518.5848 477779.0575 319492.7552 0 0 0 0 0 0 106301.8248 162497.8731 155322.171 131490.2443 151567.7537 104200.8911 120866.5438 163892.0792 202471.0048 79066.68409 108701.3205 240509.376 210014.4096 134914.672 91950.42045 135385.6929 117774.4628 209606.6368 186441.3677 485577.7152 433110.942 230711.0423 350757.3261 335528.6995 316316.6271 500368.32 279243.0825 235852.9872 523826.2584 351275.4884 909874.0066 327855.263 314315.0831 343589.4809 438947.8293 203126.6627 314508.3627 506871.4719 415536.2465 0 0 135544.2057 0 693.245_272.8 - - - - - 693.245 272.8 4 693.3332_19.9 174809.9773 0 0 0 214367.6843 167525.8094 324714.3239 370864.5685 253558.4817 347316.8735 272369.1863 382236.858 0 340668.0204 333514.428 304229.0453 300649.8628 323168.4164 365733.3697 290408.2735 335092.5976 341889.589 239718.0472 354929.5801 602897.8751 0 827781.5983 288245.1866 392819.7764 300098.5439 352537.4133 246406.7983 304300.2509 382417.4493 342510.0137 307974.8833 247077.2388 486844.4736 335487.3786 336547.8276 402385.9619 326851.0666 385750.5618 355626.1739 295794.2281 216605.0313 0 1190597.189 0 0 0 0 246446.2955 204558.1978 355597.9077 327254.983 468493.1531 400897.7331 384534.3843 222473.5451 353124.4807 385428.1119 398338.6855 355998.3097 414787.403 383134.4881 427766.9767 164596.059 403303.6709 432198.5964 393167.2035 317654.3997 345858.8205 215276.885 567109.4068 549449.9138 464175.3584 377381.7936 518376.7005 196918.8289 447325.7353 338277.3714 987927.9273 585025.2578 332178.6691 337864.3781 460651.3168 498855.7157 476978.1509 524110.76 491579.9825 361630.1282 430824.6381 490670.8935 0 0 0 0 0 0 243632.7681 305900.7456 530084.7357 404785.5747 488231.7854 437024.1265 456214.1463 592031.9199 465678.7238 0 461213.469 287041.5072 539004.0821 360436.1945 444569.8194 438914.8093 512685.5181 463855.0197 393716.4432 464508.9445 277447.0848 327174.7468 283115.0207 449399.345 149253.1461 361552.5082 370288.5441 380462.862 514839.416 144257.9361 521272.3205 290244.1524 493650.6071 389102.5424 614426.9351 523425.0433 441618.6386 499956.0168 518679.535 626330.3642 314886.777 404517.6594 120224.2899 0 0 0 0 0 285443.8947 224589.5231 423217.7975 544369.5026 312975.0926 309767.0415 379130.4739 346585.9337 548954.9014 295066.5233 350471.9855 479389.187 619825.7925 509992.226 443830.7458 472021.1393 501317.9851 265206.5405 355157.5088 257655.0159 284061.9728 512904.986 373591.0966 272361.1247 290602.5954 378286.7849 362907.2496 467145.0235 416691.4058 288518.277 568735.8503 407384.3982 349321.3157 495059.9475 405577.0741 349652.6923 507680.2132 449702.5162 443371.2911 245153.4256 0 0 293010.6667 693.3332_19.9 C08681;C17862 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 M-H;M-H Multiple NA;NA 693.3332 19.9 3;3 693.3921_243.5 122249.4108 0 0 0 0 0 221625.7115 233903.6203 285488.8829 358989.373 345310.3059 287002.6253 432078.3974 302434.7011 231091.435 384151.4126 244909.2685 255480.2898 415001.2646 330273.7849 383419.1125 361404.9964 332548.0237 434415.4738 198688.9698 184766.6083 474812.6174 580794.321 434218.502 556272.1377 673484.8591 633360.616 503583.9941 678533.2181 632769.0964 906859.1814 493864.5032 875408.1424 556292.6807 713218.9852 285931.3646 384799.1235 295225.6944 377879.2303 196426.5131 188429.1156 0 0 0 0 0 0 0 0 324312.8662 173679.8 0 87497.78137 0 219771.1519 130988.827 0 0 627437.1599 594605.355 475823.5218 378879.0002 1674562.468 371150.281 450261.4927 611577.8663 343754.1573 0 0 465610.3517 547886.5939 231184.2912 853126.5047 531162.024 857648.2168 542847.1712 691488.3111 509216.1332 725320.2768 303822.1619 318398.093 292251.7505 924507.8779 657075.3902 750057.3272 352479.6791 512809.3243 104686.3318 130350.5039 0 0 0 0 0 0 0 0 224104.1902 206600.1777 389412.6086 465973.2946 479074.486 513552.8872 298256.1765 487759.9006 385770.5385 234955.7762 539976.0328 152555.7553 494149.5881 506701.9814 320730.9824 362610.6421 763175.1234 425530.6669 0 0 1116784.989 628895.2969 321697.7271 285126.4829 1337104.315 569763.9992 727343.1242 217377.6579 534915.5869 1000366.749 358492.8435 140489.9732 459263.8637 607708.793 292801.8813 221970.6668 1510773.223 522887.635 0 0 0 0 0 0 0 0 0 0 0 0 0 71183.26719 12864.06233 11436.6618 387527.9547 116800.124 388272.164 475020.1648 651169.9251 459630.1983 152644.5602 684410.3341 382846.1374 506758.0469 0 0 0 0 139354.6042 775566.4524 0 294692.2511 602196.0141 470720.6806 496425.8821 464175.1657 232249.915 234866.2869 494133.9996 108176.4663 479160.9313 667788.7188 1060865.972 444030.0191 0 0 0 0 0 693.3921_243.5 C08596 Fucoxanthin M+Cl Unique InChIKey=SJWWTRQNNRNTPU-BWRPRJLXSA-N 693.3921 243.5 4 693.9986_20 403083.6202 0 0 0 2924074.327 318950.3048 466198.9277 449165.4526 346147.42 443152.8898 467623.4763 504872.9663 363232.4658 453294.63 421145.3276 526516.8854 421581.7347 416863.7344 455458.8277 431279.297 483581.3873 504034.4148 300984.1442 461262.8122 487041.9135 339181.155 427274.9838 478054.3296 522042.4324 396755.8058 520470.7664 465505.7275 492230.4069 473516.8263 471159.239 296567.7964 1572740.248 498053.1123 458375.0372 464229.5326 513517.7473 487641.8629 509500.7181 453108.3049 345664.5641 422486.6922 0 0 0 0 0 0 127441.5156 375215.9345 616307.9618 436732.0724 560273.0885 523981.3961 448840.2439 395757.7826 410562.0423 428201.4929 885844.8926 513619.0394 450762.2813 635486.1363 565886.4224 448695.6711 521208.7232 675535.9414 482464.7627 680014.5738 431425.0767 397966.2306 603438.6338 741503.3602 557608.2592 393433.6764 618246.801 543268.9771 671601.997 680314.6602 590732.6341 728461.3263 562012.6516 520529.6216 687952.014 825990.1702 487161.4266 640678.2553 656989.1986 627635.4399 572460.9704 730897.1834 0 3902282.756 360042.4279 1684748.468 148268.262 0 474637.3636 315823.5536 534948.9139 487902.9996 581036.6261 570909.6363 681614.6148 711000.7882 593623.8642 0 599593.2034 364058.494 647087.2544 512872.549 416032.7865 554986.707 596848.6473 498903.7435 493974.8023 553160.9438 362863.275 361316.7528 404535.489 535655.4611 495069.8098 527743.8207 388387.9283 522916.7799 369266.1133 481617.8254 606907.5158 421526.4026 563339.1653 550543.6225 720022.0738 583385.4032 559354.3513 547757.4054 623235.795 692417.7506 561536.4846 471560.6458 124306.1759 217363.5178 0 0 0 0 406801.8066 365711.446 797385.6024 423928.8663 395311.221 364428.8222 668148.8288 690716.8205 870896.1845 678283.8766 602329.5703 636741.6701 1094753.252 889778.7044 943318.5802 606185.1749 757441.9804 512946.9333 573193.7936 142953.6128 317563.8928 827833.8314 722660.8915 467287.2946 236167.5497 792991.9808 637706.1236 575952.3737 634094.6705 702321.1962 1114606.301 588857.0493 617482.4279 1136263.42 704320.8077 529862.9843 1070369.038 598551.2987 907299.0579 0 0 0 348089.4548 693.9986_20 - - - - - 693.9986 20 4 694.157_185.3 0 0 0 0 0 0 0 0 0 0 0 0 38735.98573 0 0 96066.48163 0 25549.97818 0 79792.24082 0 0 137157.2312 0 0 0 0 0 0 0 0 0 0 0 344222.6746 28748.6372 34797.75613 61166.08314 75514.05608 53749.98439 75039.81105 62950.25105 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 45897.17346 0 0 0 0 39948.92248 74127.47292 0 353927.1729 86965.36127 62344.4441 0 67619.29258 0 0 587720.9509 72586.22124 0 87766.83418 55554.23343 0 62367.5794 99920.02781 51875.16983 82677.61893 1114329.688 69985.15247 73894.46739 55305.80437 0 86998.96254 63937.47478 99733.84372 0 0 0 0 0 0 0 0 0 0 0 0 80763.09739 61363.01131 58742.843 54500.48017 49124.4588 44696.45939 57283.96617 0 56911.63019 63485.96407 0 0 0 0 0 47075.72526 0 0 0 0 318077.6856 0 64890.10645 0 0 0 52549.52468 0 0 255818.0441 0 51860.11857 48214.52069 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 53822.73042 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368315.972 90287.92659 0 0 0 0 0 0 694.157_185.3 C19428 Guinea green B;CI Acid green 3 M-H2O-H Unique NA 694.157 185.3 4 694.2773_42.9 0 0 0 0 0 0 312561.3113 0 298362.9883 381916.9574 0 0 0 0 0 340724.3252 0 232133.9398 0 0 188367.2775 375998.4539 272422.4694 0 0 0 299998.6859 197088.2818 0 0 303721.0459 0 335088.6255 0 241951.3859 188050.7872 288839.4842 385564.3378 442676.022 0 412073.7241 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393948.9444 0 0 318021.2091 346372.2698 366490.9592 421292.9401 0 296736.5602 0 365434.2789 372897.9271 0 320370.3993 0 0 0 384680.9323 479378.9514 377183.3699 0 0 106948.3101 0 0 0 395246.4787 0 0 458410.5215 135943.7415 354547.4892 476563.1262 0 0 0 0 0 0 0 0 0 0 0 0 418226.6296 0 422174.7651 356653.6902 435714.6922 422168.0329 0 226827.387 0 0 389828.9351 0 314331.9931 342966.6632 0 111295.6975 475200.4236 0 712514.7086 0 129220.684 298503.0967 0 230892.6639 358190.3292 390247.6818 240570.965 0 397965.5479 327098.0465 415100.5033 350712.8049 0 404713.6316 0 400301.3065 327431.9667 219878.3453 0 0 0 0 0 0 0 0 0 0 0 0 256708.5914 0 0 478068.1644 0 253038.7085 0 395286.131 0 487813.4174 0 240628.6051 218398.8412 0 339858.4103 0 0 470783.1414 0 358155.2078 237766.5748 0 0 0 0 438212.3333 112108.5641 297384.4991 348079.3731 381933.1786 440193.1665 326938.0842 510357.2871 0 0 0 0 0 0 694.2773_42.9 C18071 N1N5N10-Triferuloyl spermidine M+Na-2H Unique NA 694.2773 42.9 4 694.3201_19.8 0 0 0 0 0 0 0 49219.22639 0 0 0 0 0 103051.289 0 0 381545.6522 0 35159.64722 87876.14482 0 0 0 0 0 0 0 0 531956.3559 0 0 0 0 75384.12938 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 47927.20485 74657.46076 37371.86042 41688.73916 0 0 60944.89517 290107.1844 0 0 0 0 26514.7725 0 56625.04226 0 0 0 0 49000.34099 30793.79811 26569.92991 0 0 0 564897.3625 83254.44663 0 0 35418.63907 0 0 111406.8986 0 0 0 0 0 56870.27645 404117.558 0 0 0 0 0 0 0 0 32776.26758 0 0 24583.52234 0 0 0 0 60253.6622 0 385547.4011 25869.51585 0 0 0 0 121451.4036 0 0 47341.19471 48430.92712 0 0 106968.427 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130576.3209 6927.732025 0 5974.709931 0 316191.227 0 0 71874.72837 0 0 0 78495.75737 0 0 0 0 59555.87088 0 55257.11942 154578.4764 0 0 0 0 0 463668.1178 0 0 0 0 0 0 0 0 0 149436.8947 0 0 0 0 0 0 694.3201_19.8 C06544;C08664 Veratridine;Bikhaconitine M+Na-2H;M+Na-2H Multiple NA;NA 694.3201 19.8 4;4 694.3949_243.5 0 0 0 0 0 0 0 0 8968.748498 224956.6516 0 485135.9531 48279.04112 19492.56693 900099.5032 27685.64035 670276.496 0 198668.2487 0 36550.74677 175015.2335 1054441.565 23138.05037 414637.0548 0 557996.5153 67306.71413 65014.84518 70495.23332 396627.2071 64176.16801 60264.00842 165105.0203 0 37059.09108 37302.35065 128077.2755 49163.8694 0 0 34369.14034 234669.529 34809.28103 0 62679.09857 0 0 0 0 0 0 0 0 0 370029.6729 0 0 117628.7605 22094.70093 0 0 0 257671.3172 54216.42584 0 40618.16584 162387.4105 49175.26225 0 1093141.258 43086.49609 132683.5177 0 43949.64018 68814.82951 32434.89592 73324.12614 0 73956.28801 0 69294.56181 48290.60969 0 203288.5639 35483.72097 428928.0351 101188.8113 64511.7336 52281.36527 139821.2891 59098.61382 346400.0514 435811.2118 0 0 0 0 0 0 0 0 91912.58978 122454.8961 0 110748.0233 118173.9904 115200.6923 101345.9353 156240.9397 432825.8462 83214.40963 106067.0516 246018.7599 178636.3633 110774.3777 131135.9153 106561.9628 120265.6416 102221.1468 242712.3544 0 144933.9796 208078.8328 102797.8793 99450.71635 147422.326 275578.9049 138967.4644 230837.2424 284066.5563 139168.7999 2049830.53 118686.0627 105351.8052 106639.0341 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82537.77653 102401.0567 137595.9136 100610.1765 80288.649 79431.56178 73875.79388 70321.95893 72773.57904 82716.89087 69036.15621 62960.91026 61941.55062 71734.27914 70906.07092 63583.52757 60054.44604 63874.38027 64490.80922 63199.50574 60956.57073 59959.21413 60331.20304 68676.88781 64700.52571 67753.44767 62794.85606 65980.48387 65130.2726 64195.83095 59495.08748 66014.51982 63727.92253 63293.01867 71677.20875 57982.3784 54193.38594 64735.24926 67326.45115 53547.39041 65057.73133 57784.69482 53680.09625 60098.79592 92383.7895 132018.1426 75052.26899 69634.70769 694.9553_175.9 - - - - - 694.9553 175.9 4 694.9855_19.9 0 0 0 0 0 492605.9083 0 96311.14031 0 54292.78269 55468.07927 0 57216.44059 54634.73261 64313.40601 173905.7154 51242.64128 77251.94641 36748.52044 78900.39872 32546.60134 44604.57209 232308.8723 60242.41494 43375.10797 0 331252.3076 0 71434.4459 50380.22007 61375.21085 52471.17946 39673.75244 75290.61872 79393.83254 0 39810.3287 51293.19765 71609.81908 57341.2574 70438.13366 0 58347.29202 57986.26772 0 0 0 0 0 0 0 0 0 0 194270.7292 273712.1788 175338.912 160624.3442 144562.4678 72066.8439 100311.7537 90586.01831 0 156061.1855 72937.54007 150327.6216 81844.70263 0 98675.79263 0 114488.1089 198218.2801 87532.46118 92548.14495 177233.9101 0 62568.55564 399820.5738 88435.93185 174506.9134 0 40406.67278 0 129786.2998 82759.22976 0 198709.8976 122665.94 63332.63595 124194.8904 141925.1074 140495.2703 0 0 0 0 0 0 0 0 0 0 256378.6733 224984.5411 0 129252.6241 0 293455.5667 0 0 0 115170.4386 276661.609 173699.6332 0 176517.2263 0 0 92646.58933 226690.57 128298.4573 0 88198.1091 199703.5679 0 0 144907.0061 0 0 0 171531.1936 0 124818.3719 187634.6476 0 206316.9307 144000.8589 129709.6993 0 69797.27407 0 119996.406 0 0 0 0 0 0 99796.0623 86474.09429 68007.67439 131350.5367 87051.68378 80606.52503 66714.36725 65404.20518 128419.4242 73123.76067 99096.78847 119509.7466 96099.07846 85386.54055 37352.2663 27728.51542 113976.3982 0 89683.9297 39729.63287 67213.43746 29717.80762 58671.27942 41880.48569 73793.4356 50957.47927 72544.5268 31958.27931 0 70972.08565 0 71615.65601 0 115314.1037 86377.48679 70594.69978 61915.64687 0 69109.41093 0 0 0 84912.95828 694.9855_19.9 - - - - - 694.9855 19.9 4 695.0846_228 0 0 0 0 0 0 0 230433.7786 0 194683.5456 35198.19622 35003.62051 327010.0727 362968.9812 83990.17219 45024.73992 219506.5191 126179.2635 353501.5096 35594.3975 24695.33742 0 185671.0239 43746.83805 0 0 66051.13707 195009.7184 0 0 20268.03487 273749.9051 0 59326.5251 0 0 0 0 0 0 0 0 187509.6235 435997.8536 0 0 0 0 0 0 0 0 0 0 0 48777.20746 242333.9828 179466.5955 132992.3319 0 93221.45255 74780.73233 0 0 0 0 0 285332.5583 0 0 37011.84172 0 2171039.675 0 16140.61025 0 67152.84167 0 0 201704.1581 0 0 0 0 0 0 0 0 192433.4395 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 1055577.902 15856.86671 0 0 0 0 4969.712955 0 7268.89013 0 0 0 0 0 0 0 0 0 0 0 0 0 0 233606.7673 0 0 7917.563976 0 0 0 0 0 0 0 0 0 0 52823.85844 108623.8087 59664.41136 61860.86051 57425.80941 126642.3297 52726.85295 66803.36648 57998.65516 65983.90883 0 216806.3601 68645.11962 50414.21339 79869.65391 114694.1723 151983.3686 0 0 110191.6587 91743.59352 68419.76427 94451.10034 64564.40425 0 0 69577.4351 57495.79387 59615.41323 0 0 0 0 0 0 0 0 0 0 0 695.0846_228 C00130;C11516;C16699;C19791 IMP;Inosinic acid;Inosine monophosphate;Inosine 5-monophosphate;Inosine 5-phosphate;5-Inosinate;5-Inosinic acid;5-Inosine monophosphate;5-IMP;2-(alpha-D-Mannosyl)-3-phosphoglycerate;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 2M-H;2M-H;2M-H;2M-H Multiple InChIKey=GRSZFWQUAKGDAV-KQYNXXCUSA-N;NA;InChIKey=BOLXAGHGKNGVBE-MTXRGOKVSA-N;NA 695.0846 228 4;4;4;4 695.3115_243.9 2613786.589 2857057.737 908758.9423 870115.8164 624951.0703 645370.6131 5047771.779 7112450.176 6890218.269 6739928.494 9126284.26 7707212.484 9519877.79 7275793.058 5153591.098 6792808.391 5882254.431 6758702.204 8178091.886 6900201.886 9036265.651 5340107.951 6640159.438 8632280.744 572767.6471 608410.0957 6912952.062 7879150.016 5098396.192 5097260.867 6483673.431 6657641.05 5995121.521 9037103.164 7467015.756 6944306.854 5565235.134 12359569.93 7425262.003 7367194.947 2664925.301 3709770.607 1273204.255 1732212.319 483637.7345 492953.1225 651253.6768 622544.8795 1952012.632 5314141.781 1077765.529 1151555.714 524469.8382 595211.313 8321105.041 9947350.939 4497707.574 3497338.43 3409913.172 8158329.442 5463298.607 4206165.469 4430077.681 4406168.858 3576576.356 6766204.888 4955149.667 12284861.33 6818796.731 7157399.108 6270302.015 5483826.896 763437.5648 657502.3257 4139352.912 7533196.674 3674622.906 9730954.26 6777356.517 4920135.786 5248733.948 7801472.065 4419668.29 6305029.479 3465078.11 7938155.203 4336627.772 7406489.808 5602112.408 6224373.44 4852778.921 5915366.309 632843.6958 531907.9447 646428.7042 684794.0115 4369604.134 4232950.16 1850326.458 1976485.843 64795.43731 128581.8718 6731197.336 4759213.295 12304006.63 8378157.111 5122973.191 9423881.582 4138568.08 4729279.923 6101022.96 3490414.471 4998084.4 3523560.792 6082741.939 10356587.21 5202688.003 4238654.493 6214045.363 4578048.983 409147.7934 397005.7041 8461845.567 5566615.098 6025491.683 5057590.065 8233931.929 3854744.741 6359501.414 3581737.758 4943165.444 9719799.577 5033970.532 5913248.357 5074921.254 7190413.062 6315568.384 4096060.391 7762857.521 4873096.594 134188.9688 0 1557939.801 1339847.031 3311954.989 4057682.273 2239271.435 2171625.051 1407555.287 500730.8081 6076002.12 3430223.243 4959009.628 5240588.632 3270611.097 5093107.234 5041012.048 6677876.213 6834412.067 6526219.567 7577079.182 5629917.684 3932269.154 8712157.9 4075009.009 8434781.522 4074168.953 692463.7433 724155.9004 2860406.582 4490163.907 5615375.491 4018614.208 3053710.124 7026989.75 8916759.175 3899243.389 5431603.531 7631570.951 7286744.514 8222831.715 4643165.113 5755583.446 10242230.18 10582803.15 132032.3973 229191.0176 2191140.311 2963746.73 5660005.601 8169562.485 695.3115_243.9 C00859;C04597;C04844;C06096;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;Eurycomalactone;Chamissonin diacetate;Eremantholide A;Eremantholide;Onopordopicrin;Radiatin;Tagitinin F;Gibberellin A34 2M-H;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 695.3115 243.9 4;4;4;4;4;4;4;4;4;4;4 695.3145_20.4 384974.1123 0 0 0 430988.0326 498525.4184 436183.6646 545040.3138 912678.8755 782580.4986 470613.6315 846508.4034 409682.1853 487105.3262 450289.9801 1552230.756 357592.4456 439091.8777 451050.6719 478136.8378 434021.0848 586894.555 0 759775.2885 268609.9628 0 573844.594 429033.8416 381268.7757 602762.217 720467.6971 530484.8371 1176558.945 510775.5035 375382.4006 415016.4192 437473.829 670208.6047 479920.3671 516727.6173 601348.3471 671082.9631 614207.5684 481063.9955 0 0 0 0 0 195345.1448 791492.1421 2153091.059 162318.3055 44410.73594 362759.283 488719.1858 665221.4631 75951.76282 355631.3712 319839.1744 500750.0724 218548.1582 502397.4609 568203.9624 466766.1526 445246.2808 575128.0133 907277.9083 181743.1887 686695.6124 553937.1379 491216.3958 59298.08138 194848.7281 202806.1784 699995.3868 290217.8089 536176.4884 641863.7493 429813.3582 485787.7831 799304.1739 678745.0377 668200.9949 222602.3428 387196.1188 548561.4672 694977.9337 753378.4064 529881.5529 27774.93101 410409.7893 404861.1978 319258.5318 344695.4205 907188.5258 182611.5742 748774.2339 262201.3929 907908.338 27039.33015 218276.5575 533348.7202 217152.4212 623525.1666 632273.7857 98168.90803 574168.5594 515561.1281 776972.6325 718888.5555 358438.7116 743607.0068 431581.7695 243098.6043 538307.681 517542.3465 495144.9354 506090.2085 577248.8217 205731.1109 42739.59917 419596.9572 335323.3015 906775.5987 691276.9588 507767.4513 209773.1263 627172.5156 225300.6167 509572.3065 906365.5184 309163.8337 497361.6633 313244.2045 739411.9282 266233.0129 261524.9754 594286.1533 614434.2166 83867.35701 183264.8751 1610849.806 468214.4162 294179.0544 575539.0215 203177.159 412832.9485 78518.26558 80116.8761 523267.0447 281870.3121 226573.7854 277359.9801 412998.451 429699.2401 676381.4546 262869.0075 461158.7355 635299.7514 532409.5758 431837.6816 76116.14213 644459.1133 506883.235 507379.119 510460.7065 204004.6714 202011.1614 119274.8858 598513.0088 94027.18749 331550.6636 434702.9626 663840.3567 305674.9286 571326.3446 270524.1982 915404.7384 768962.1664 663876.2 385648.4661 516754.164 667596.733 1035151.232 285137.6613 115372.6429 2587923.169 1001528.049 376296.1739 367887.3392 695.3145_20.4 - - - - - 695.3145 20.4 4 695.3308_20.2 0 0 0 0 379304.7744 0 496682.4677 593704.9982 423266.8166 569866.8503 568046.7371 384105.2303 390061.1454 563106.1773 547861.8897 537707.6295 500112.8034 528129.5088 0 0 582745.0968 662098.1121 467234.5124 0 453682.4248 655200.162 543508.7766 448592.044 556189.6763 603794.9485 669985.9762 0 0 653197.3661 529704.7495 501382.7485 501536.4564 680633.6917 0 545098.8581 696398.8193 747043.4439 688689.5744 0 453648.503 0 0 0 0 0 0 0 295597.5107 401578.0846 0 0 618896.7918 527062.2296 508526.4901 464874.7299 0 486642.8849 539288.1335 0 586894.9969 510945.882 575866.3256 0 575137.0783 0 571068.9614 662155.7218 443986.5071 451536.1194 531510.0574 714692.6421 487724.1052 0 584890.5507 611788.3638 666419.1293 601768.3816 589644.9959 671448.8931 573333.3578 553838.2204 655806.3408 0 0 470393.0951 530503.2425 671344.1259 641504.3966 566850.1596 0 0 391771.5726 0 0 0 435135.0912 426397.4183 625133.0387 513074.3544 594044.4158 560821.1339 565840.7154 634745.175 656279.5689 0 672864.313 496935.3066 627531.9196 580223.5584 513634.916 555347.1542 702910.1299 625738.692 506710.406 588554.298 483594.3203 471251.5228 488600.4533 583104.6836 460179.8379 668524.5884 554810.1669 560542.6726 507329.666 511356.5962 645357.2405 0 672409.1237 619491.6658 666747.8154 619650.8317 614675.0762 626913.2925 535331.1655 669241.3099 366383.6271 531376.3821 543559.2225 446772.4006 0 0 250936.6689 256088.48 476699.1459 418779.6367 571367.9617 508032.6966 466748.0707 535360.6797 550015.434 608961.0847 671832.2352 489325.358 580230.9823 584191.8609 780565.3821 575873.6434 654821.6845 620868.5478 581744.2036 535235.6124 540803.7456 458903.5883 439364.5366 605742.5411 579889.9178 484737.5912 450643.2494 583340.9066 614653.5094 568084.712 610060.3115 598567.774 0 603531.3635 566192.875 624125.5736 581654.8255 0 712699.4528 542007.8675 614941.971 332119.008 0 0 511513.4781 695.3308_20.2 C09655 Thalicarpine M-H Unique NA 695.3308 20.2 3 695.6511_20.2 0 0 0 0 0 0 123759.9733 128286.691 0 191851.5951 0 0 996491.2152 111451.8005 92024.68701 533019.484 0 113172.8027 0 102087.0511 1415321.19 125930.2969 0 1076289.123 0 0 86821.69393 63209.29117 129057.8962 0 76959.56003 78690.03537 0 0 113812.6818 0 0 987412.3522 91725.33891 131039.1579 181974.3043 0 0 106658.2422 0 0 0 0 0 481668.0317 0 0 156121.3672 148360.7244 157587.6415 454293.5581 202011.9755 171414.3512 181668.625 0 175772.1764 177415.7059 0 182225.5118 303504.848 195213.3743 151934.7681 82583.97139 182636.0927 166382.2729 239577.6184 224267.351 317112.0989 164570.9338 374303.6308 170072.0751 178756.1733 113826.1053 287886.6951 261306.6545 172998.5947 479968.6326 190481.5447 196130.3987 419632.3281 0 160877.1122 130172.1701 175910.0415 185569.2443 170308.6164 274739.6647 0 0 937978.3916 0 1072489.166 99493.42534 0 0 0 300946.9126 178755.3703 113938.7557 175155.2747 543532.6089 116326.5851 284764.568 206569.9386 0 0 269072.662 1182476.702 169392.8877 200211.5251 174639.8355 191713.9591 507373.4042 199464.6968 127457.9976 343160.7994 277033.5117 403441.3893 160421.3729 0 0 147446.5603 177638.3194 0 0 153546.1903 107829.5509 1874392.413 155503.1572 0 309926.9382 143370.3882 141626.193 155652.6292 166199.7178 0 103494.8614 0 0 0 0 0 0 180300.8439 121993.8448 178869.3 180378.7955 96168.07049 203397.9296 186970.1183 182783.7739 168255.2158 145236.0817 536550.2263 255708.9945 145497.2002 0 0 364023.4555 179999.4056 237170.1551 153031.2377 121547.2553 143670.1385 196236.178 161993.1712 233055.6183 148773.4697 0 0 0 166598.2652 344594.7011 0 158282.0241 156616.8175 185826.7647 169818.855 0 0 162931.4699 0 0 0 0 0 695.6511_20.2 - - - - - 695.6511 20.2 4 695.6712_25.1 0 0 0 0 5322825.956 0 418835.243 1444913.973 509553.0793 1246584.556 0 582084.1158 0 78459.71112 1350713.167 0 0 466765.8191 999930.8441 255889.8655 0 846923.1821 19021.08944 0 0 0 35025.82017 1724689.343 832128.613 583191.3574 367804.6793 145591.6285 0 1372835.496 199993.6737 0 621278.3635 0 141095.8724 379631.7046 417917.5311 1174079.12 971489.2071 780718.8867 2958505.122 2252211.214 0 0 0 0 0 0 951116.4271 623694.6391 587183.2593 765796.9178 584832.2419 1555129.954 607545.9378 925788.2945 788855.2539 625139.7867 666878.9423 789686.8541 674486.2725 606847.5108 648259.9532 2418734.431 596934.8958 577781.7509 743032.0015 799922.8894 604860.5243 527860.4989 631364.1655 587565.2173 601891.5691 458161.9445 559067.6382 596710.6235 747185.6118 725476.202 560281.9281 558682.3875 545450.6892 838225.5206 666117.5873 687003.08 650080.1075 552046.416 705405.114 1011262.007 677241.5653 980556.4619 0 0 0 0 0 0 422750.8066 435267.5626 365332.5894 471704.3272 0 648733.6703 2022668.577 750142.3 530397.8644 3922822.983 2358065.179 237974.2269 480316.8012 0 654946.9762 486222.7298 485773.4862 494272.9103 388088.85 584070.6602 544235.7515 1334551.415 435101.3129 434280.4088 0 1461783.058 543558.1915 622936.8873 1145834.347 0 470097.9856 453331.148 141556.4135 369958.0259 870659.3022 538241.8952 665391.1525 615965.4827 882035.9547 836623.1834 848831.0845 2777126.764 0 0 0 0 0 0 540698.3694 356281.9724 373820.2025 377515.412 200646.0395 419267.8068 437400.457 428325.0533 312692.0727 524694.1926 1201659.025 476968.9991 431718.173 3101241.605 1423648.946 461462.7825 386956.6825 337452.0872 1331429.626 694696.0723 316279.0201 338199.7083 0 1012173.148 676023.7004 0 5590003.223 305206.3286 832991.0072 1572038.355 505242.8784 0 1788461.29 558646.7244 333144.7543 523749.5662 481716.1892 755403.1828 1376094.203 0 0 0 1892930.34 695.6712_25.1 - - - - - 695.6712 25.1 4 695.7845_26.5 0 0 0 0 253335.391 340504.0015 462377.1076 1064558.733 269893.2648 496122.0667 1079671.767 155432.9886 3831725.299 469449.4283 685203.9161 50671.91404 706904.6316 1347822.622 292920.8152 409874.9125 781020.7544 473534.6544 192564.6647 457484.2236 242052.0906 312740.7592 455533.712 1015212.78 508778.0315 1348206.525 961697.9132 1505885.801 608092.0641 542518.1197 494339.3743 660968.8638 2036519.736 397914.1357 396925.3746 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135921.5403 203351.6077 200880.881 225724.4388 1349944.81 136390.1766 164361.1352 69355.13394 54480.849 31213.01713 517430.8965 76918.54585 0 0 776024.6119 2540012.396 46607.07012 112480.0224 149508.148 116383.945 635306.16 207732.0451 153312.9624 202674.995 180306.2019 0 148374.0102 149187.3123 72058.3452 102996.1996 187168.3596 138467.7115 186751.1286 107427.6744 199290.1244 251533.8906 77478.55095 112566.8325 103495.5385 136766.957 28037.30417 79699.44272 117593.4991 112222.124 67544.5816 80198.2391 159678.3131 149652.4698 41831.42938 109192.0898 100362.4173 106838.8126 192729.4509 132248.8529 213415.9366 212680.5826 94500.56512 68945.11792 26434.57266 0 36001.58847 26774.47415 0 9879.119756 136111.7787 101595.7875 129875.2267 177461.2007 210584.0362 105544.3037 141771.1724 173115.6418 284153.9636 108173.2879 166609.574 166152.4927 263160.2159 1312875.206 263200.5337 100258.2879 34411.85097 128995.2466 117917.4896 128940.0288 138341.0907 104797.9859 126107.7025 80733.51101 170570.799 195634.4545 40195.04669 30936.63088 169175.8904 185714.5198 140187.3836 169400.706 243177.4813 270129.5003 94501.16732 73143.24467 152962.8711 108098.7876 162482.2571 0 53152.84086 339252.4169 181752.4183 697.9921_19.9 - - - - - 697.9921 19.9 4 698.283_243.7 223525.0586 446910.255 0 0 0 0 647197.0747 1381605.395 1367162.213 1156029.194 2058273.541 1527204.155 2113983.437 1528171.486 1338947.771 1614039.043 1466523.666 1180943.735 1826226.081 1570866.873 2171886.756 1279995.456 1549616.285 1020900.49 79274.23727 46628.67529 1491762.821 1936384.808 1170827.126 993334.1603 1148095.219 989864.0463 1460146.722 1952873.152 1052212.996 1307285.538 1296716.889 1493535.083 553947.8517 1054422.603 358581.2125 497009.4452 62887.27759 173574.6886 0 0 0 0 0 1774282.9 0 0 0 0 1424713.552 677163.16 753691.5428 142351.8433 445034.8537 1245670.459 895480.3796 821592.6 928878.6566 983294.3384 616530.1873 900777.6987 1198065.945 1407847.913 1667469.489 1065768.778 806342.8583 894498.2579 36151.49157 151147.2037 670166.31 1294128.192 665053.9061 1760371.299 1401056.695 1217957.746 1161571.683 934680.0803 651128.4942 1557204.075 718370.072 2139706.608 437705.003 1077390.807 1076128.627 1356620.29 1039827.72 632026.9939 116276.5115 0 0 0 609843.3194 0 0 0 0 0 754177.0625 642431.9153 2025317.599 1643329.808 753435.2486 745059.1954 816699.2432 1220550.112 1755059.239 760592.4953 1183365.905 933578.9369 1369251.579 1397761.907 457596.8828 908923.8407 1322134.609 496655.2701 0 0 1299608.299 1485166.286 1522638.103 1296497.238 2117457.328 810587.1368 1323645.741 806408.9329 1288212.34 1644511.681 1105055.033 509317.9704 1164189.544 1110912.534 1583360.756 662654.9879 488920.4459 676615.8624 0 0 0 0 804602.7261 1724077.155 0 0 0 0 889340.5272 514120.115 709937.6137 1024900.356 366629.6528 963185.4017 1426946.425 998983.9446 1094974.559 1774470.131 1753056.355 1466508.997 841849.6646 2211721.866 1026751.232 2238236.137 980638.769 383529.9995 316857.7873 270118.4018 544698.1755 638553.9306 163136.2928 413422.1815 952720.3563 1293427.625 516969.9155 433549.3127 780145.9201 1355922.289 867033.6971 738238.8231 1022684.121 997020.9702 1147528.966 0 0 0 0 1805932.112 0 698.283_243.7 C18635 Aclacinomycin S;L-2-Deoxyfucosyl-L-rhodosaminyl-aklavinone M-H Unique NA 698.283 243.7 3 698.2869_20.1 0 0 0 0 0 0 529307.8853 127304.8634 153157.5378 277243.9088 207374.8344 95449.27241 59381.53976 337672.8052 286211.1428 77025.294 72478.08341 46667.62659 149959.4203 87727.72513 86636.21289 89982.89362 54750.29475 34559.18875 333671.7515 432986.8067 765549.3432 146070.0562 47994.27487 120634.6147 119588.3929 36485.43397 65390.60186 131703.9115 53445.95766 0 286459.6388 74133.38777 25139.0507 369867.473 74097.31576 118849.4511 5221.824757 39677.40586 66807.56377 213983.4934 0 0 41089.82537 563213.9636 468887.6411 0 0 0 277853.2308 310848.7234 0 0 0 562004.2855 0 148927.4081 163382.272 225452.5168 124418.0818 211614.1452 116364.9638 121531.0937 0 190916.9213 0 261762.0311 0 207200.211 159228.0916 225223.5876 287285.9383 92718.35075 221082.564 0 300200.6992 59696.92039 101085.3536 254263.3802 0 691330.0764 93345.36848 222640.3347 98492.70291 132892.5949 417134.6198 208110.6648 0 195089.1454 0 0 0 178877.464 104911.1016 0 69657.53635 0 118441.7309 77856.60388 305163.5336 29265.68303 61109.84127 160720.0238 54432.12444 219039.2996 121114.6402 57515.68519 43490.33397 70669.76147 80884.31367 107886.7818 103063.3168 115522.4896 78346.91649 54567.34254 116691.5383 93898.17465 105548.3904 135503.0226 117404.0789 61787.98948 80515.10945 19031.14206 319264.7245 615017.0025 92960.76043 79674.69952 83902.02909 157517.4123 295738.8315 115450.4712 72334.12 26210.3417 69696.19109 271272.5847 59447.54041 336102.9063 0 203779.2013 633971.9356 390458.2843 0 0 29031.42638 0 139534.2616 94448.10509 63111.18622 53100.87115 94399.47748 107385.1397 110211.8154 91260.81826 118825.1761 0 113941.5004 247050.7692 486027.9129 62040.68172 289035.7394 486133.7085 79168.05647 50400.38325 31011.73769 719257.4131 51259.64525 67921.48475 47951.22514 0 181319.4926 0 258052.1114 134769.2791 0 107483.9636 333143.9407 118471.7109 50267.57237 77163.34421 95175.77625 102485.7777 699150.6825 0 0 0 0 698.2869_20.1 C18635 Aclacinomycin S;L-2-Deoxyfucosyl-L-rhodosaminyl-aklavinone M-H Unique NA 698.2869 20.1 3 698.3142_20 0 0 0 0 0 0 66648.61771 89956.40703 47576.71543 76727.40595 0 0 0 0 0 46799.03198 0 48263.00214 76583.00993 103730.2733 102272.252 0 0 79007.18659 0 0 0 0 67166.7128 0 0 70016.7766 0 0 52750.90621 76769.40879 0 59578.89113 64905.68021 61944.1196 0 68406.24719 69389.16767 68824.2926 0 0 0 0 0 0 0 0 192210.7214 87835.44769 0 84423.41964 87492.82827 126539.3001 92890.95615 46326.48726 96719.87494 0 0 0 0 0 92072.95987 0 6603.883377 130740.1826 110244.3365 122012.7977 88095.90321 0 0 154437.9923 0 68918.72707 0 39324.54429 0 58023.91509 66431.34648 58244.90765 179221.7417 0 0 0 103978.8331 0 105758.7137 0 15893.26128 103682.5573 0 875975.6781 0 0 0 0 118067.7859 155148.5268 0 106707.8779 0 129773.5827 144768.7242 0 132252.8883 0 0 42377.27693 0 0 157154.7863 201969.0977 0 242166.5004 0 98712.66689 67836.99254 139363.7543 55802.57523 0 0 125046.7851 200308.2037 184382.1453 0 0 182895.5039 0 0 186799.7037 0 0 149258.4755 135241.8696 84084.86876 171550.2477 134436.0168 0 0 0 0 0 0 0 48742.29383 154696.3317 0 142719.4864 149585.6506 0 0 179402.655 139502.2545 75758.93175 0 0 283062.6968 0 0 124824.4376 0 0 105934.4503 91820.86052 134476.1333 0 0 0 81263.7312 0 0 0 0 257737.7512 0 0 0 133723.9953 78679.95676 121725.3918 0 0 0 0 0 0 0 698.3142_20 - - - - - 698.3142 20 4 698.4726_31.3 0 1216851.767 1082670.17 1112141.231 0 0 656046.8048 966057.4866 0 766090.8234 843970.9168 664456.3464 450628.4114 0 685483.1156 0 744702.7822 944516.4472 1102051.741 644234.6839 812634.7218 689517.7458 721462.6688 584537.0143 0 677664.1102 841840.7189 1060273.996 718363.7538 0 704584.1123 633579.3794 673950.7531 1103049.378 882974.5185 0 577819.3166 497668.1548 799787.9966 725457.65 1032965.201 0 1177111.978 733063.4841 0 0 759394.1163 2021926.659 557887.2081 1480894.538 1996829.971 1239833.096 2507832.247 690037.4212 459594.9997 1272869.086 912040.0387 1315560.663 865251.0485 226618.6858 812290.3567 844709.7838 1100502.402 1178115.647 742816.4393 747126.7446 1009186.888 1010684.503 873736.3793 541265.7672 1023873.838 803754.7296 310863.6695 494869.1748 656145.5269 905143.8104 850849.3998 874181.2413 629617.2694 780868.834 761364.0631 769421.0083 291346.9749 976122.2806 659116.9102 516950.1129 1406683.014 833149.8755 864569.0134 420135.3929 697723.6481 982199.4598 865968.8546 378751.0858 896031.0767 1108899.281 0 1945427.715 0 1633353.271 438429.2483 508226.2217 369020.2636 580124.2895 546209.5249 781894.6916 615589.2571 1045063.82 447941.7147 653821.6438 1278792.052 534456.7085 493384.56 597115.3909 688887.4123 699937.8203 911473.4507 957295.7016 1539671.435 743815.3984 639273.9077 568263.0465 641054.6268 486589.766 1494506.049 1627006.372 1253824.499 1428764.302 677499.6381 918104.4662 0 903131.4314 878985.048 503706.9856 0 667268.2979 976824.0563 907633.151 964807.4426 781259.8965 446775.1212 746975.7107 1341290.284 681820.238 1897760.635 0 1157836.01 1326310.855 3495560.21 914552.6116 621289.5643 1047484.935 1078929.988 851821.4703 637267.694 610160.7283 599690.3366 454762.2549 886897.7388 886052.7499 307737.6627 778697.248 1316769.061 0 0 750969.6249 937440.9306 947518.2538 616414.2108 1162122.412 643681.8785 369000.3344 770031.9315 485452.0082 811293.2754 296986.6938 641447.6853 492556.343 872974.6412 397156.2069 0 921741.2064 1121029.154 0 783969.3619 615973.3659 763251.1725 444741.829 1526354.537 0 1835745.992 698.4726_31.3 - - - - - 698.4726 31.3 4 698.5605_23.5 4247731.694 0 0 0 970051.7415 1869203.497 1025429.599 993206.8613 1017255.706 1895986.284 1923512.774 705060.4443 1932860.78 2400577.066 692608.3001 878782.3001 923446.6285 796441.6272 1936043.758 1737940.109 1882159.306 1551864.4 944702.1424 2364064.903 1584076.998 1884439.246 853645.0099 2243714.316 1967332.212 1158329.793 2352615.949 2033846.768 1268484.587 1004266.996 2321775.496 1736032.226 2305375.358 3258020.47 977754.6641 2327745.597 3511946.667 1662680.124 2895388.395 2577528.666 2191358.032 1870815.886 416819.1505 688870.6496 0 0 0 0 1004641.523 1021591.379 1820211.621 1456146.86 1753550.281 2549557.267 1388554.459 1128807.51 1489396.781 2985954.275 2017969.876 5945307.748 1531477.687 1351866.985 1407663.422 1139985.115 1457758.061 1660755.835 1439874.435 1842907.173 1357575.828 897843.7738 3082248.056 1588873.944 1208672.785 908856.0859 1088686.817 1400716.778 1687104.635 1721176.143 1357543.312 1861881.733 1488098.824 941029.1626 1620289.924 1855519.847 1402679.159 1623986.527 1284008.489 1018741.835 2567814.835 1104033.601 0 0 0 0 0 0 1006050.023 1942027.828 1365162.402 1122827.425 1008160.455 1447706.623 2848258.108 2319436.496 2316902.395 775183.9351 801756.9862 721634.2517 1706226.24 2084201.626 2942372.875 835330.3142 1207107.715 1276762.905 1330387.461 1254432.631 653363.8992 629564.1752 2710520.052 916330.8224 2662157.878 997747.0863 1540227.153 2770284.155 3548143.357 0 1901378.742 1018335.205 1138326.038 1316545.174 1664319.539 1300602.805 1975710.117 1507549.86 3305586.807 1589323.442 2284853.302 3773487.749 0 0 0 0 0 0 1479555.995 2039688.221 1567284.274 1268816.009 1023363.155 875867.5843 2915534.516 1178580.021 2667516.015 795630.5277 769707.0306 1483384.105 2312993.53 1645186.595 4428312.017 1977353.391 1079288.064 1191454.862 1057729.234 3405458.635 1390086.217 1264272.91 1083714.447 925983.9943 1091807.721 1309243.75 1634444.965 2891821.482 1143596.777 2207730.177 1903701.959 2684493.962 1142352.368 1040294.5 1468488.989 2255773.832 4094179.106 1055622.892 1920653.875 173333.0878 0 0 2161374.702 698.5605_23.5 - - - - - 698.5605 23.5 4 698.6407_27.2 0 0 808818.0666 544545.6728 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 977615.3484 1162195.638 1782113.141 729784.5815 765677.8561 1326095.851 0 0 0 0 0 0 816322.0863 602884.5032 0 0 0 0 0 0 0 1129744.253 1435055.111 0 1307863.687 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2120500.582 0 0 0 0 0 665368.564 498164.2977 607700.8172 553561.567 716565.8252 682620.4406 0 0 0 0 0 663393.714 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1327457.247 0 0 0 0 0 0 0 0 0 569741.5888 0 0 0 0 0 0 0 0 1058045.797 1387263.562 450180.5987 684087.9051 1529776.273 1433136.476 672008.5521 0 0 0 1432572.769 0 0 0 976199.1764 0 0 0 0 0 0 0 0 0 0 319026.7976 1315029.06 0 0 0 0 0 0 0 1165447.812 0 0 0 0 0 0 0 0 0 0 695954.4889 654845.7407 506454.3843 1323185.782 698.6407_27.2 C19149 TCA-ethadyl 2M-H Unique NA 698.6407 27.2 4 698.6594_22.1 1584914.57 0 0 0 0 2419093.532 217655.3863 0 0 1830284.671 0 0 0 1444353.051 0 0 0 0 0 0 0 2285630.856 0 1602032.67 0 2136062.534 575407.5843 0 0 0 202791.0059 605721.0858 0 1154559.399 0 0 0 0 0 926531.5235 102646.5917 0 0 1220757.441 0 2890934.493 0 0 0 0 0 0 417452.9515 0 739897.268 955289.7044 905559.4239 4082077.818 369304.0974 300952.3497 1050639.71 681248.7275 751317.6622 0 820904.621 614691.7441 374491.04 932443.9362 0 310727.8927 598919.9372 1119590.324 839423.0884 513323.7216 402709.0456 1070590.215 649258.7813 1648694.898 1060695.423 1619717.367 510177.118 1442956.659 0 4381557.903 710278.6752 504352.5204 1060034.704 87668.91865 404263.4772 1148580.697 2221549.476 0 0 0 0 0 0 0 0 0 0 2094015.557 1565398.695 1654236.475 0 639203.2789 529200.3771 343191.8454 123374.1281 0 1233741.651 0 299848.8668 1641935.915 1253451.085 0 1981627.825 1576894.303 836596.9213 104473.2495 1311181.83 1225150.692 107563.1026 270394.2531 0 0 1004099.724 1292666.012 0 0 0 0 0 423339.459 0 1814349.141 997504.4502 1789594.525 506948.0541 381113.7087 0 0 0 0 0 0 0 0 0 363464.2703 1681349.643 499188.6744 1161508.993 585403.7945 911147.4882 968679.7424 0 0 0 495590.5067 769034.1695 0 0 1016450.36 1341899.651 0 0 0 0 1593854.648 0 351060.4765 0 0 0 0 0 0 277849.4852 0 255924.2319 264543.6944 814959.3762 0 278831.9682 1604847.697 534817.4513 0 0 0 0 698.6594_22.1 - - - - - 698.6594 22.1 4 698.7765_26.3 427238.503 0 2115130.728 0 892172.1905 862860.8915 779870.2634 620115.3089 721179.5507 821518.6807 861648.7597 783997.0847 660761.5115 874237.5927 610864.4052 0 600960.5294 1099535.907 754718.9143 1222400.565 603619.7888 727835.904 811929.9901 1155127.711 758419.09 936234.6544 990277.7779 699272.9377 922084.7564 781181.1615 931581.8018 1139595.704 992278.1825 935468.3641 891971.5618 628916.9653 674719.4498 982319.5053 954259.6589 910142.3937 867286.4887 912697.3138 879416.1668 890236.1853 878133.1338 1130879.81 0 0 0 0 0 0 1094744.842 1229237.618 1085103.033 933939.6266 956304.0593 772944.9981 917966.1729 1290606.306 1400930.661 1218496.224 1400982.768 1056441.187 953718.8374 838383.0238 718404.6888 833664.8131 913481.8759 835281.29 726802.7614 600782.2261 1037186.095 1113880.505 663382.8595 697178.6361 688307.4112 1106358.753 724389.0762 1003303.599 694480.0707 696192.0147 710116.9169 530955.3706 619266.3536 500928.4573 651039.8226 632062.3844 742853.8061 543285.0953 694265.1743 388161.5108 762893.1745 845832.8902 0 2012770.192 0 0 556033.7359 1180394.343 1413066.116 1555014.345 796882.3573 1313688.58 608132.2171 938460.6351 994594.9115 678968.9543 850865.0352 671997.543 499871.2101 997397.4072 652958.992 576263.0186 1064211.507 724344.8512 784006.0464 600482.0461 632656.1834 964547.9931 1324809.945 1600430.875 871812.1624 818012.9122 403099.7778 492492.6977 982636.1257 756383.1591 692373.4904 1309817.444 738750.1128 680785.8167 553400.7365 926509.2019 729760.9973 737498.2385 862170.6018 743949.9382 689713.7896 729608.9149 911220.8562 1029062.281 336687.9422 345441.9684 0 0 257415.0375 577358.1284 1158250.262 1365395.635 677810.3922 1055251.782 1116477.982 994639.9437 807904.7377 785725.4846 745673.8187 740053.3575 642077.3262 716822.6341 708102.2574 564453.2386 668286.068 829798.6082 732420.0163 816187.1453 740267.036 1115960.278 1219594.917 619403.0273 459061.8468 870485.86 1204028.798 705449.4891 606702.4944 556677.3494 729734.551 857278.5219 562369.945 716022.989 961787.0917 964085.3544 1106771.242 1335910.299 782206.8166 1776424.415 1107277.474 1237372.967 0 0 636968.2593 698.7765_26.3 - - - - - 698.7765 26.3 4 698.9794_19.9 0 0 0 0 0 0 0 76755.60214 0 0 0 0 0 0 0 0 0 0 56963.07712 0 0 1021397.875 0 0 0 0 0 432157.353 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 55375.35793 248267.8133 68055.30973 318847.879 72946.02874 53509.31497 62378.00759 74544.94241 57254.27459 282294.2924 63445.2374 84290.97776 50218.79699 147694.5989 61928.71542 74920.85448 71275.02235 48357.90351 65105.94483 173789.5908 82986.22816 558056.6921 189417.6202 122789.1369 75949.46319 333274.1484 65637.62868 129300.6549 256067.9887 57475.70225 150322.1213 73592.28854 110508.9135 65456.1095 59850.90008 73440.37886 47232.09836 1156378.682 379560.253 59948.74021 0 0 0 0 334078.7547 0 0 84759.71304 124933.3801 163418.8521 311954.6627 89718.32643 547747.2633 75347.75321 90077.81893 74568.43026 72668.54536 0 69051.81758 96850.37367 3034936.429 72288.7712 75578.96418 171391.0673 142872.0051 180429.084 77547.2997 66791.93314 155518.1298 219211.1753 118706.4021 0 66415.70827 74686.57096 108690.8093 136032.0138 69681.56326 0 83151.12354 78163.35525 0 86068.1339 331713.5671 75701.66825 135534.099 81533.15377 97852.79493 73848.93822 0 223403.9024 0 0 0 0 0 0 0 0 0 132852.3881 0 0 0 0 0 0 0 0 651198.4948 0 0 63772.41789 0 0 0 0 0 0 0 0 20214.94703 0 0 0 643685.6559 340933.8886 0 0 0 4211.181045 561468.3873 517404.697 0 0 0 0 0 0 1771102.336 698.9794_19.9 - - - - - 698.9794 19.9 4 699.2868_243.9 0 0 0 0 0 0 69859.35953 100328.7668 177191.4115 105468.8908 193090.0203 183581.1595 303785.2508 117618.6276 86741.40945 201469.3499 120617.2596 242931.025 193648.3836 165011.9911 265734.6747 51858.25489 225307.8536 118692.6717 0 0 142729.0665 284113.3245 77456.4372 56548.27368 237430.4288 150687.0044 183748.0089 213349.0235 258004.1176 271352.4535 242247.7187 194673.9251 67484.27845 48652.41926 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132287.3758 90922.14625 127628.7313 223313.9444 65522.34116 330339.4682 108630.2824 387652.2038 97680.80891 91328.77306 72967.23091 103136.9175 92255.92475 141150.4919 167796.9665 84220.61004 94454.40616 95691.31807 51984.96835 0 73612.47598 99980.41479 221294.6485 140372.3657 105738.8323 81572.56828 147011.808 106854.7496 121187.4575 100120.2149 707653.3076 107144.9946 77023.03171 106509.862 97322.26058 92565.33014 88417.45286 120036.7675 0 0 0 0 0 0 0 0 0 0 0 0 110293.9317 108650.5162 87583.02287 99551.17135 508127.0392 201666.1422 94918.43711 296178.0888 85885.84373 0 96917.65917 105688.3813 92611.73537 85396.83625 87377.02961 85640.58489 0 0 107780.9347 89758.63799 95996.42828 101583.6181 110259.1968 71174.99457 78139.04704 178515.0058 86156.77623 124322.0129 0 89265.40191 99158.51556 91802.5624 108971.5878 77272.48592 98253.59499 96011.22838 0 0 0 0 0 0 0 0 0 0 159457.4104 277083.0787 59353.71691 76671.50859 0 69843.04153 80267.46509 189100.8622 76895.52664 72185.89704 75940.533 88253.35877 57490.25422 74759.47947 57485.44133 75468.2866 281268.1035 89912.05496 0 0 0 49406.35264 0 0 468842.2431 165428.7459 0 0 0 67924.59524 0 147815.9096 197863.2351 52155.82425 0 0 0 0 0 0 0 699.2868_243.9 - - - - - 699.2868 243.9 4 700.3078_208.4 833610.2187 449514.8711 411402.9466 209379.8498 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 0 0 0 767304.3986 559554.3355 213950.5513 433841.666 402453.2256 423102.8151 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152229.4858 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 938010.1242 735490.2316 462316.3632 429480.4282 507194.2621 449147.5038 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212995.4789 0 0 0 0 0 0 0 0 0 0 0 0 1111890.904 960616.6097 726439.007 382735.3356 386052.792 412220.504 0 436893.0974 0 0 0 0 0 1153142.73 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 520122.3683 620305.1338 477526.0755 621580.1976 700.3078_208.4 - - - - - 700.3078 208.4 4 700.5243_30.5 308783.8007 0 0 0 5253295.249 5639216.04 955381.3879 5372886.069 4992608.774 2906090.81 5283382.603 3382754.012 5424580.589 5076601.961 7330294.474 6445968.96 2466323.251 0 5080301.859 0 3902403.825 5947198.745 5566432.561 0 3812439.223 4199369.672 2939721.503 6969123.542 5140922.33 0 0 5182575.919 7089157.279 4799624.041 5052931.785 2635975.547 0 2933245.545 2780311.814 4358110.574 4957908.362 5290685.331 4409956.101 7734828.754 5429497.513 5220095.233 0 0 0 0 0 0 498199.8673 0 5821924.457 0 5652998.077 3179507.493 0 574918.2543 0 4933101.211 8430793.065 6448086.401 0 0 0 2787565.261 0 5509787.057 5493286.759 1820427.985 1739024.145 517188.1994 7192458.77 7885271.85 2963902.792 467067.2909 0 0 0 0 2920265.225 5630192.244 5688655.48 4431359.772 0 4496438.287 3722557.851 0 0 1123965.292 7172812.7 3158586.148 0 0 0 0 0 0 985920.1763 1028245.573 5456354.415 7660016.841 2709243.158 3900685.172 3585342.683 0 7046726.891 2058910.765 4566058.706 0 6656067.884 1618690.339 1242462.923 4185345.495 1320301.065 3546402.13 4881725.931 2388601.423 3244359.846 0 7012432.888 2013553.367 1458127.262 4578305.937 0 4672314.457 9289423.138 4018390.099 6501383.35 3717347.802 8042573.921 0 5846529.898 0 0 1232982.927 7597316.687 3607409.862 3703533.103 2173301.561 0 0 0 0 0 0 0 1237656.751 7481783.61 0 3539514.212 0 6852454.514 1851704.437 0 0 3405331.256 6192868.831 0 8925106.042 0 4677537.883 2008664.286 3180556.952 3414294.564 1093176.565 0 6577429.648 1776904.064 3188377.117 1157240.901 2076476.078 5463724.116 5981218.04 6951940.314 0 0 0 4508487.724 0 8291873.521 3287846.56 3883702.671 2599811.635 0 0 0 0 2172150.132 700.5243_30.5 C13878 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphonoethanolamine M-H Unique NA 700.5243 30.5 3 700.557_23.5 0 0 0 0 0 0 834435.1797 2793843.86 0 2870912.021 0 0 0 0 0 0 0 891551.6132 0 1418523.395 0 0 0 838361.2744 432921.3648 0 0 0 0 1621837.95 1288875.332 0 0 0 1031700.76 4345266.845 0 0 864268.9399 459368.8286 607004.5121 0 863770.6238 0 0 0 0 0 0 0 0 0 1262154.701 1156954.757 0 0 2462629.855 0 1438734.439 1238283.379 967643.7749 0 0 0 837306.6739 1135675.881 982180.1683 1622609.36 0 4420120.931 0 2157027.939 1995216.851 1318351.053 0 0 0 1218145.816 670494.7173 961053.4389 904683.4778 1039969.599 0 0 5560954.756 0 1099195.075 1229991.591 1111819.009 859539.655 1875142.009 0 0 0 0 0 0 0 0 0 1945453.368 3206385.101 781484.1553 0 2508912.399 715889.4658 599497.3903 828901.0525 957327.8909 0 0 2994148.043 2016032.381 3290033.65 837908.6849 610341.2846 1193374.173 0 0 963959.7897 923425.444 4881040.969 4115569.326 0 0 0 411606.4558 0 0 0 0 0 0 755702.7291 0 0 2450819.924 1994620.332 761037.1944 804068.2044 0 0 0 0 0 0 0 0 718609.4269 1268975.115 0 736134.9069 0 1243239.586 0 2585861.792 820296.9612 3036263.09 0 0 5031884.491 0 4847757.91 2068900.698 1384819.709 0 0 1149451.314 0 513341.7315 0 0 3082564.172 0 0 3313171.119 0 0 587311.4001 0 0 0 2901277.552 0 1127698.7 0 0 0 0 0 0 700.557_23.5 - - - - - 700.557 23.5 4 700.692_25.1 0 0 0 0 5616651.425 0 0 2542988.034 0 2604210.045 2033928.828 1847169.357 0 2170052.426 2760147.976 3400030.715 1806313.047 1482682.197 795997.4875 0 3477591.45 0 0 0 0 0 1921100.691 2198086.059 2254506.482 0 0 0 673358.8502 2653317.748 1960331.653 0 1555898.999 0 0 1705817.583 0 0 897806.7356 1645325.509 0 0 0 0 0 0 0 0 0 0 2770271.791 2965093.731 0 2418685.378 1650219.568 2691835.596 2765981.955 2185528.358 0 0 3829289.845 1311242.515 0 3000223.62 1733736.991 0 1857366.216 1853516.13 0 992903.698 2158251.133 2423696.486 3429721.239 2039325.948 1351217.205 1459957.517 2316600.737 0 3098427.416 3366083.505 2610419.168 985039.5638 2144881.141 1088117.877 1584562.689 1871620.139 1779895.28 2277627.277 2287547.311 744449.8176 0 0 0 0 0 0 0 1140078.702 3125319.532 1388244.16 987009.9359 1998510.886 1478366.29 2913520.336 1743121.494 0 1992578.609 1784996.311 4510166.352 1991160.878 0 1878890.085 2521544.083 3097523.911 2132478.66 1676432.042 1502496.546 0 1241786.494 3257142.65 3121650.693 1844418.068 2356958.076 1814771.269 2190533.394 2019424.851 1731571.431 2501473.915 2477293.994 1236690.72 0 1789138.712 2073016.267 1866844.754 4088881.583 3299246.346 2003717.627 1491633.815 0 0 0 0 0 0 0 0 0 955395.326 705438.7136 2018880.244 0 1925499.505 1954184.932 2118948.634 1775062.618 0 0 2739436.721 3226460.899 1978712.926 0 0 3910907.075 0 0 2423502.902 1999233.003 0 0 2460804.146 3744197.016 3394855.552 2353446.791 0 0 1894820.397 0 1352375.418 2758002.899 0 0 0 0 0 0 0 0 700.692_25.1 - - - - - 700.692 25.1 4 700.7284_26.8 890188.2742 261324.1633 572115.054 1563007.023 2706418.238 3170700.045 1306453.402 2918744.108 545151.5498 536564.8762 1721749.143 837237.5005 850296.5081 492024.1657 2680728.778 0 0 1868925.456 0 0 0 3544994.757 526375.426 632980.3022 1492413.255 458857.1919 1652979.175 0 1476332.361 500164.8512 1752502.406 572597.3605 0 4161963.394 481568.347 438405.9663 0 2358140.888 707222.7059 564247.0668 602915.2189 1340038.866 0 2012239.166 1527158.205 4851820.074 943696.8962 825981.3312 310548.8912 571290.3796 1816569.486 1763008.687 1231113.472 1114717.565 1247165.502 3263799.898 1300719.986 1549184.921 1177686.343 661528.4536 1096358.93 1123661.907 1145406.51 7530527.274 864953.2907 1709631.027 978894.1865 998663.7292 963748.3781 1096438.922 1591749.484 1022817.031 1086028.941 1025394.134 890686.9559 834538.5286 963227.3791 913591.4389 777273.9005 1086819.912 1395810.718 951562.7911 2979306.305 666199.5515 2975891.657 1599447.639 991403.4244 1402710.534 1153252.544 2705817.895 1233671.629 543497.1896 1273869.594 917789.4276 1221972.834 1417776.351 531002.4239 580971.5956 1784391.943 2549451.814 1450065.662 1343290.544 0 1264267.106 0 1497227.336 1011918.65 1594618.14 715154.6399 672203.1214 747751.0202 3886003.155 0 497918.6502 1197043.021 1143093.372 1045134.954 920664.7051 1017088.908 1072547.43 1353427.669 1462393.315 765640.1217 947754.8721 0 441937.3521 1848072.583 1301894.684 0 0 906477.9286 2726623.417 732236.9951 5204264.782 0 1189319.962 984480.5063 1056327.38 1211166.766 1855998.06 943649.3364 911129.9593 2942181.582 2991002.236 394953.4022 415031.6969 1327101.215 1588507.028 852367.3975 1078322.124 1684351.54 757193.2633 1369000.39 857251.6326 675368.7438 640010.7352 846394.1149 616962.1869 1390974.378 669369.3849 3209869.181 2011009.3 1997651.717 604581.0167 792041.8787 606231.9722 4513486.778 803925.6074 954880.1983 553826.7661 3071232.923 667899.3337 713710.6775 4786439.863 2581044.736 0 3539023.022 760637.5074 3060334.661 2099112.412 2024741.367 673817.2042 804795.5416 848172.0113 3984226.52 770460.6654 1827959.859 2152755.337 1115245.797 443167.2959 827212.8262 700.7284_26.8 - - - - - 700.7284 26.8 4 700.7684_26.2 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 4945989.193 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1571831.341 0 0 0 1706591.5 730618.8597 0 0 0 2693322.825 0 1703167.442 983296.6344 0 1452088.146 0 781318.4019 0 0 0 1217998.141 0 0 0 0 0 0 0 0 0 0 2630880.56 0 0 2603268.117 1209004.01 0 0 0 0 0 0 0 2633987.67 0 1638860.382 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1221792.57 590505.5212 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1348437.886 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 2658971.885 0 0 0 0 0 0 0 0 700.7684_26.2 - - - - - 700.7684 26.2 4 701.4257_243.1 179914.8711 208434.9677 140921.9851 172074.4101 54271.51333 87841.28839 347747.5303 303334.7765 360328.8698 459624.3869 430694.0242 400456.1844 580386.2498 439797.2523 348134.1673 496770.4963 329712.501 366409.1941 513137.8205 464970.1241 524844.1881 359400.8483 541716.9898 611234.7397 111545.4493 109716.9737 633193.3585 809570.487 595243.1646 660479.1819 774555.8617 760272.5318 610426.2537 867298.9357 785770.883 573054.5096 629301.2745 1163350.525 745485.5777 906614.5212 334833.0668 429019.3694 270277.892 374526.9496 154914.5843 120387.8306 259504.874 217346.383 223602.7674 540112.2641 77711.26652 71973.90244 73169.15399 146305.4683 595758.8213 413798.6133 275256.7401 286777.6805 255732.0789 343491.0349 367461.0762 153334.8162 97573.51184 520316.2041 539094.4205 546989.6601 491403.0222 1375703.143 439787.5018 538444.3165 557731.6505 511991.7392 158127.9629 172315.1132 475072.0951 565983.664 343478.1111 749356.4776 620767.8542 764123.2387 556854.7933 753452.9164 491028.6249 580302.4016 372666.6082 417945.5722 431225.7098 736902.6771 655067.109 643098.5368 470311.8452 552582.1215 169962.9897 184726.6178 101114.6208 317522.9026 255951.3912 160113.3981 157997.3202 321973.8126 36572.68919 158251.6211 516429.6459 456416.1741 523547.3626 613986.3732 522680.3396 511347.1108 359322.7622 495278.1562 416563.6958 355586.048 477442.2552 346270.1959 619764.0749 649803.7113 372703.9456 438088.7021 659727.2536 346280.2596 104523.2917 108025.4452 982193.6088 502569.2774 347922.5714 421251.8128 1057312.633 549547.2137 699061.8405 280162.0172 564718.1803 991109.624 424693.1973 326111.912 561174.611 523088.3049 544725.9467 364194.3475 1101278.826 456800.9156 76631.08551 82339.50278 267781.3937 371413.4749 229847.9778 0 278615.7403 0 85615.39498 82089.12245 315435.6901 245826.1263 0 312223.5754 206301.9231 414580.4316 324847.9458 418063.2971 500126.859 442376.618 595090.9681 430699.6044 380720.8361 733967.1808 375655.2444 625991.837 296292.1377 138411.2747 149678.6351 265016.8838 366897.8912 684525.5736 329179.4174 309986.4895 559979.6245 474527.6072 357811.1877 463179.4013 626593.8372 537814.4054 520989.3269 325857.7001 563114.1493 727832.6929 1078962.406 280590.2142 280586.4161 523298.577 486665.8196 262406.7693 1149473.749 701.4257_243.1 C04919 2323-Tetrakis(3-hydroxytetradecanoyl)-D-glucosaminyl-16-beta-D-glucosamine 14-bisphosphate;2323-Tetrakis(beta-hydroxymyristoyl)-D-glucosaminyl-16-beta-D-glucosamine 14-bisphosphate;Lipid A disaccharide bisphosphate;Lipid IV(A);2-Deoxy-2-(3R)-3-hydroxytetradecanoylamino-3-O-(3R)-3-hydroxytetradecanoyl-4-O-phospho-beta-D-glucopyranosyl-(1-6)-2-deoxy-3-O-(3R)-3-hydroxytetradecanoyl-2-(3R)-3-hydroxytetradecanoylamino-1-O-phospho-alpha-D-glucopyranose M-2H Unique NA 701.4257 243.1 4 701.466_204.8 0 412827.3884 0 0 0 0 541390.0942 628708.6617 657160.6501 582220.2551 677300.7729 678145.3867 1080708.287 710862.0914 690690.6495 625910.608 595155.3396 608248.352 887724.542 671032.6395 623395.0917 653005.8835 0 1021288.461 0 0 604200.2033 1255065.217 326835.7141 556989.1271 915404.5501 614801.022 0 672720.8674 753760.4731 351145.9299 679013.9894 571468.8386 510949.0155 763127.8559 721846.0682 546943.7211 457737.5168 498019.4285 0 0 0 0 0 0 0 0 0 0 1055235.394 627306.2308 0 619153.8798 791465.778 488065.4916 668422.7172 558810.2565 804940.3959 367828.9955 412111.9567 914335.7886 660846.4812 520650.9447 763772.5555 272568.7032 1277126.411 748893.2527 0 0 563458.4473 817786.6817 727211.4774 562162.9437 627484.0281 493140.0507 688061.5499 513676.9323 821959.7394 731621.6701 710828.2339 589623.994 510340.6438 542827.4884 532245.7446 474869.8687 452220.7812 654893.2928 0 0 0 0 0 0 0 0 0 0 692144.8601 871439.7274 518937.936 401278.721 827026.4015 1268182.299 1364884.458 638920.7058 450121.221 255295.8964 543608.4192 591104.6338 784500.4313 608866.5558 546417.6593 783551.6737 676472.4988 611021.9889 0 0 588818.767 623242.4456 584743.2059 439304.4012 522577.7896 673214.6061 707752.3322 500607.5787 467304.0568 502580.1424 869245.623 999137.5843 533300.553 500942.5114 535027.98 613360.619 684939.8736 748616.0921 0 0 0 0 0 0 0 0 0 0 708640.5121 510024.7179 297750.5407 534857.8857 645515.3935 0 276307.7577 449775.078 797059.3705 488716.7845 624457.4528 556727.1765 0 549837.1759 978134.2942 674397.7105 897545.161 0 0 675838.5466 539532.5796 931880.5837 534504.011 710996.2988 605384.8142 794764.1113 556814.4487 1369665.599 600397.6294 724263.3645 694379.3877 880029.3461 550493.6882 582363.8117 0 0 0 0 0 0 0 701.466_204.8 - - - - - 701.466 204.8 4 701.576_23.4 0 1008737.988 0 0 0 0 1368949.405 0 838266.4597 2082222.305 0 2016775.895 490424.1735 2765920.605 1593667.12 0 0 0 0 938988.6407 0 1701772.299 0 852665.5939 0 1562580.221 830270.3792 0 1488957.438 744281.1564 1362954.923 2761175.609 0 1153327.013 2694714.272 0 3950088.007 1587478.294 2664749.937 2526292.481 1817418.045 1697887.502 921809.7821 1179979.27 5818399.804 1090823.128 0 0 0 0 0 0 843921.1036 2456858.649 1065778.686 0 2870721.148 1468561.153 1385203.891 911417.2864 8119059.17 1635011.84 1615654.892 1943430.741 2000486.978 1516048.734 1043698.395 1139666.405 1181655.497 1861249.358 956016.7959 1051213.664 617416.6377 1989793.552 1560441.04 2199162.637 3543144.043 765112.3023 714958.3587 1338753.018 1151046.71 1859260.55 1700323.753 2491692.141 510340.4493 1862787.153 1132867.369 993381.1057 814090.021 1437929.92 1485435.113 3058819.934 844535.4619 793986.623 0 0 0 0 0 0 559587.3787 723826.5654 2128322.394 1051034.773 1503106.615 505197.5358 1262425.559 1155518.411 415632.6065 3200418.48 1030475.51 0 2087814.737 2521112.132 4028980.948 1957903.577 1631629.514 611214.7181 950157.3004 1339241.256 0 1079127.307 518750.923 2283826.326 0 0 2028431.318 2310735.567 3618372.573 0 0 3053053.59 8177812.979 1747977.517 1458923.974 591783.9483 1127158.888 759371.2315 76151.15977 648460.7262 5528154.44 0 0 0 0 0 0 0 584304.6722 0 2275571.236 520429.4814 6231507.099 2073115.037 3563281.394 2072075.442 1575977.804 872349.9993 768957.741 1527232.207 4113282.686 0 1396607.531 0 744546.9335 1963089.566 751183.6676 757128.0236 995023.1855 2858432.169 0 1312577.501 746719.4572 2055588.388 0 1688544.587 447346.5997 1869393.831 0 0 1425034.073 1237418.072 2204803.375 1406001.891 1098352.781 2536678.091 535691.7393 0 0 0 0 701.576_23.4 - - - - - 701.576 23.4 4 701.6855_25.5 0 0 0 0 318453.6367 62330.47651 213132.2529 1868872.613 625098.3495 178490.1485 1338708.15 1182866.809 767977.619 1465226.285 1027474.316 2367715.326 0 1056816.269 2271685.195 1304786.914 708953.8868 541140.4387 1932369.133 1111491.258 961260.7783 0 1201378.584 767846.3949 0 1405987.17 1194440.059 925005.96 1603087.129 0 584995.8857 1899910.774 597706.411 1093171.732 1196188.916 638676.2569 477569.7308 1593850.387 892278.3717 828708.1956 1073129.94 614478.1034 0 0 0 0 0 0 765677.9606 1424195.412 977943.2597 461950.2534 1910516.282 494323.1712 606419.0548 1430001.536 1418628.221 623959.4704 1040178.114 1578904.675 2005243.718 608838.1082 652523.3201 1043088.11 645999.9989 586294.3532 735635.7344 651880.2204 776949.8381 512151.2579 704895.7272 602107.5527 592874.337 624966.7159 587996.2098 546380.1702 577283.8251 670605.3976 1628963.429 1035857.894 646762.7635 1855802.088 724380.1028 654890.4659 702175.9266 821891.5313 485321.3603 1668216.681 566892.7921 1086056.918 0 4193915.272 0 0 1720087.328 0 598841.3629 569547.786 620225.5612 727623.3115 992543.1262 782853.2281 683875.8303 940981.0166 979457.8347 1497702.983 1015476.414 463364.8675 635492.7373 1240801.585 549294.5731 615180.8696 809147.8887 555933.8489 540891.8924 627591.6306 682087.9858 656850.9922 642745.257 568475.8313 0 2458578.741 696214.7767 2127412.617 814799.0562 2550322.795 885954.1359 1467592.75 516913.3456 741805.3732 1332890.424 611743.5461 1099663.018 676045.0341 653038.4281 607411.3603 655668.4957 845535.3164 0 0 0 0 1108202.241 0 508832.0944 527961.8442 908577.8889 609867.8391 844435.7374 489495.9798 1466004.218 629840.1892 429402.8136 1344769.256 4061422.275 2210341.952 460084.2878 802423.6919 386611.0182 671376.9906 338909.488 1678278.666 1106926.073 459614.7574 747145.1445 960034.3179 1290799.143 1242273.498 368468.3914 1856749.952 0 411506.2112 997591.3704 727010.4586 1699223.519 0 1136287.686 589634.0039 447332.0175 993258.0453 672115.0642 965785.3087 1187452.381 0 0 0 559341.3962 701.6855_25.5 - - - - - 701.6855 25.5 4 702.4307_243.2 2469597.163 0 0 0 0 0 363127.4484 237406.5275 335617.8937 419407.6616 345257.0342 262787.6536 537151.7949 388821.3803 273023.7278 443943.3928 286079.6325 319171.2517 461691.6248 401773.9001 424306.7587 300310.8482 493505.512 524260.2457 39067.67911 28163.09711 543846.5128 733913.601 503136.9409 432180.4024 693718.062 802657.1231 666454.5586 774467.975 736678.7268 459482.4643 590910.0418 1088797.75 661068.9015 886181.8014 262625.2259 364224.6785 201891.0252 337185.5373 31276.4542 77466.15148 0 0 0 0 0 0 229355.3276 98038.95725 481027.6799 312096.3669 283401.7096 262840.1093 372493.0571 275704.8618 315745.1217 0 0 454514.366 421877.1743 462201.996 387302.4643 1024796.223 376067.1777 431648.915 421730.8792 429612.3799 189161.1902 184696.8104 419333.9586 522072.0833 297946.7745 627929.3865 472660.3128 626770.3248 448905.4945 594861.3378 420824.8604 470701.6829 374022.9116 410251.47 337319.786 582044.1609 519944.2625 498776.9647 415929.3263 471949.0569 189650.3274 173234.3501 0 0 315622.6145 214736.898 0 0 0 0 514931.8976 429315.5467 561561.976 616326.1181 604924.3909 500027.6367 242689.9462 610378.7759 464846.2594 343923.2672 526986.4016 447945.3329 743836.2709 747443.0114 330180.9383 430407.8275 747687.0603 339642.6927 6850.156583 0 1127773.25 502688.9576 368863.2294 367662.9624 1188333.554 530771.8593 816080.1457 214497.9784 670348.3946 1326314.052 469862.2203 299074.9617 643713.5884 515628.4088 647955.2879 300807.8709 1276162.003 430100.6067 0 0 261270.3288 168026.9097 242867.0437 0 0 0 0 1270163.519 291034.0734 0 0 286993.4717 0 187083.2385 287015.1237 370651.359 463642.3811 323022.4476 585591.6037 431433.0452 305603.1128 680039.4187 359962.4742 529677.1826 0 191695.1206 309650.3767 0 294556.6919 533280.8574 289617.2535 254563.7292 528159.875 343919.4312 287138.9289 443207.585 475519.0741 460571.6793 411555.9276 0 223149.689 660268.8957 1021007.795 219567.9438 138604.3461 0 0 0 715884.6299 702.4307_243.2 - - - - - 702.4307 243.2 4 702.4709_204.7 0 0 0 0 0 0 0 0 301066.7992 178818.3997 0 80011.11814 273973.3807 0 163178.9679 0 106131.5599 250495.2542 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245314.7391 195634.5321 0 0 0 0 0 222001.0949 0 129703.1823 0 201155.7958 87193.19591 350196.5811 238548.1369 285003.9943 168972.7268 0 0 89562.19635 0 0 0 0 0 0 0 702.4709_204.7 - - - - - 702.4709 204.7 4 702.5188_34.8 3045369.317 0 0 0 1400377.068 1316341.897 508695.8479 0 1480663.169 5777710.093 5781112.431 2152385.124 1197038.666 3093903.818 858586.6214 1597157.601 1112120.013 973570.9965 1942193.996 0 2098825.746 4897832.489 2473025.268 878374.0727 4133506.59 4507084.453 3747874.482 1817008.342 4656667.723 0 749567.9403 676602.9253 4810117.186 3712311.29 1052492.286 2890254.177 5831023.892 8487738.83 5833821.088 2365616.568 1293318.375 1618045.311 2701415.707 4917796.992 3620274.265 1860792.62 0 0 0 0 0 0 634782.1797 557399.4252 1098907.85 2968769.684 4827093.525 3269525.255 2904847.897 4152368.646 0 6834395.89 1427550.339 513695.9624 777311.995 1002711.204 3031151.577 797072.8084 4515887.151 4527197.189 3914191.896 0 556011.0148 610699.6988 6260478.601 2292974.656 946346.5808 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702.6895_25 - - - - - 702.6895 25 4 702.7264_27 1097473.014 1778780.583 1679385.803 1414244.248 1898954.853 1080859.841 1885374.812 1197278.972 1161276.479 1115823.901 936637.6407 1252231.984 535495.6835 1522959.747 1007910.128 0 0 1138618.37 1072873.526 890218.3061 891675.2585 1122069.181 1195902.087 1502675.697 1063173.621 1668042.413 1140721.458 1514234.816 936525.7557 1190298.047 975973.2567 2296653.55 611491.8154 930117.5428 1199340.802 798830.6456 1524293.276 1195640.905 1414053.344 1308415.032 1332008.43 1022273.364 1759674.473 1051197.032 1004943.428 1018952.827 1810776.893 1473393.647 3055960.341 812569.9007 1595531.535 1665914.44 2702603.732 1285981.924 1321125.523 1420999.067 1288644.686 1436385.003 1322793.518 806386.6175 1469673.452 1469616.421 1764856.476 1704976.467 1225037.663 1375742.94 1210105.026 1730883.326 1058575.42 1277120.803 1221354.57 2351841.957 1232188.835 1324421.198 1182437.415 1000435.842 1122079.197 995020.8391 1030387.973 1224871.486 1151909.4 1140694.927 1220306.378 1034691.853 999349.9568 634192.7511 1008331.04 1191957.343 1237857.528 727783.3712 1085864.135 932086.7175 1091774.062 1048676.267 3311529.79 1448175.686 734788.6885 2476676.986 2061362.198 2067257.781 1457932.308 1694057.672 960571.1245 1305189.68 668646.1707 1446001.15 1048831.036 1274030.315 1138012.436 671734.2112 1044315.892 1109591.387 1253797.035 1178771.29 1289295.143 1198490.239 1250238.763 1061810.344 1234222.18 1226576.947 1671988.079 1704188.414 928017.9877 1101322.597 0 2201804.969 1337389.502 1404176.199 365040.301 0 887134.0129 927109.831 862089.1939 878083.2133 977515.3496 1376029.494 810864.7446 989173.1898 911663.4748 1209376.325 1277999.847 1136886.855 2238156.365 3334718.946 740224.9198 914057.8423 1534129.567 1592248.031 1247826.766 2201820.983 1214408.377 1132755.502 1487706.461 1330495.894 1131938.03 1112306.23 2200045.723 1033124.741 994299.2392 1120327.642 958368.9291 981229.8214 835541.5556 896116.593 942684.9523 1842361.456 1480361.946 1278478.587 1317293.955 904773.0652 1205637.573 1047822.866 1262070.943 886687.3422 1268533.285 1057259.393 1472088.485 1137566.79 870854.3443 1112230.096 962052.4901 910313.4777 1109635.545 1192639.872 1008058.025 1154614.433 1193955.467 2789102.103 2772382.645 2253024.195 1214246.493 702.7264_27 - - - - - 702.7264 27 4 703.4316_243.6 0 0 0 0 0 0 147621.7213 0 0 916741.7928 0 0 217564.6428 401290.3015 0 23495.77574 0 333086.553 0 0 0 0 74448.95147 241968.2857 0 0 0 225897.9988 173110.4083 123889.115 0 216972.7159 123832.6524 85271.47164 150010.8349 74534.57611 67456.58276 280230.0904 184730.0752 167282.5037 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 253468.5386 0 0 0 0 0 0 0 0 0 0 0 125493.3827 0 0 0 0 0 0 0 98168.93987 213575.9631 0 0 130720.3928 0 0 0 0 0 0 0 0 0 0 174638.2407 0 0 0 0 84795.45008 66962.64411 0 0 621801.9772 0 0 512754.2064 110546.1265 0 0 91232.54457 0 0 0 217506.1871 0 0 0 0 0 0 0 0 201736.0957 0 0 0 125188.6849 0 0 232470.8157 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191773.9161 0 0 0 0 0 0 703.4316_243.6 C03427;C04146;C17437 Prephytoene diphosphate;all-trans-Octaprenyl diphosphate;Farnesylfarnesylgeraniol;di-transpoly-cis-Octaprenyl diphosphate;ditranspentacis-Octaprenyl diphosphate M-H2O-H;M-H2O-H;M-H2O-H Multiple InChIKey=RVCNKTPCHZNAAO-UZDKSQMHSA-N;InChIKey=IKKLDISSULFFQO-DJMILUHSSA-N;NA 703.4316 243.6 4;4;4 703.4478_176.8 0 0 0 0 0 0 0 0 0 0 191923.8504 239805.1464 0 0 72896.78663 59714.56054 0 0 0 77123.93036 0 137510.9483 0 199800.4995 0 0 269310.7184 181114.0277 0 2077150.675 0 0 0 0 248078.6642 1483812.183 142116.1247 0 0 0 205771.8039 67830.36163 0 73464.96018 0 0 0 0 0 0 0 0 0 0 0 0 0 92186.8783 420539.8938 0 0 0 207926.0861 0 0 527407.0087 565322.3032 0 0 0 496166.8494 914531.9344 0 0 412029.8645 0 326187.8894 0 0 0 336091.3148 0 675756.9509 79984.67852 79483.05594 79558.5407 0 0 225693.5317 0 0 174365.6481 0 0 0 0 0 0 0 0 0 0 536004.0149 724733.3859 0 0 0 989051.0599 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1770032.775 604641.1027 2991794.905 927996.5863 767575.7523 4809970.892 1393261.384 762065.483 5319486.675 0 0 0 0 0 0 0 0 0 0 948248.6151 2817900.026 2535496.028 1257073.949 1759204.344 709116.1721 2987130.93 0 1462956.616 0 1736425.674 0 0 0 1011170.678 843573.1454 428691.6609 1579525.913 0 3118597.875 1288221.008 2338922.89 3053186.494 0 1034010.074 2084222.367 5362500.681 2119983.038 0 614835.7342 942904.2893 0 2523590.634 5874721.589 0 765266.0711 1740420.905 3420204.61 0 0 0 0 0 0 260298.4669 0 2548427.593 2255158.919 1931395.786 786810.5394 6803817.993 1129371.75 2332000.585 1085496.297 980099.0162 1692906.876 1170553.259 1570992.933 1895461.685 0 1184646.699 1887585.739 646937.7926 3332453.962 0 1351878.616 196114.7346 3915291.641 714900.6294 1444702.327 398978.3711 870057.5735 2703583.59 1749203.287 703553.0784 928495.3 3121982.825 0 2290670.065 1504620.869 2834286.311 2182836.481 1945010.724 3415508.951 0 0 519485.8139 0 0 703.573_22.9 - - - - - 703.573 22.9 4 704.517_35.2 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3467967.062 1915070.308 1567185.23 1235014.904 1908625.94 2752105.662 1118718.255 1854833.164 2575333.688 2000223.51 2435136.453 3127004.081 2883996.177 3013190.625 3033433.703 564908.004 642090.6391 0 2695973.147 704.8132_26.7 - - - - - 704.8132 26.7 4 705.4841_27 2727974.521 0 0 0 1675838.107 993357.2042 1780354.637 1366932.955 1351473.029 1582956.559 946877.563 1143032.581 1487882.506 2119237.22 1233049.87 3127426.824 1418394.084 1679924.352 1414583.658 1773036.998 976384.1351 1800534.866 1222071.186 1131321.502 2974321.852 1469249.722 1507123.592 1782860.425 1331777.708 1886682.724 1246768.248 2109746.743 2930873.296 2544171.195 1589418.175 1628052.304 2545491.755 1346449.981 1712648.269 1719357.14 1622012.612 2443546.572 1832836.157 3234080.602 1029076.617 1066389.482 0 0 0 0 0 0 1752926.444 2173449.055 1289836.853 2713847.884 1621829.364 1815531.665 1232320.27 1710718.254 1769292.65 2040115.102 2866901.496 2348599.828 1575565.192 1703990.727 1920476.634 1806395.706 1012655.974 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777680.4988 1147981.077 1587460.605 1443756.299 348542.2551 1505546.436 1540129.949 334331.2771 269947.8292 1810510.571 2510348.057 844046.0143 1031972.295 2429200.863 0 0 0 0 0 0 1201015.211 882764.5464 585470.584 689725.7671 1685022.191 971404.6456 366855.1889 1938451.342 2305332.147 2174283.501 2841315.547 2956464.8 1647288.615 0 2418197.918 2507418.144 1101288.242 806331.2852 1234674.853 1207081.989 1088851.578 702864.952 472366.5464 836441.102 0 0 946050.1817 444358.9224 1834200.763 0 3104563.692 937205.164 1322633.917 313188.0739 361641.7199 322244.1166 1236646.977 1348202.475 1372047.151 1158893.467 1636002.23 241046.6779 0 0 0 0 0 0 2991548.739 1138593.018 1372138.098 178108.4591 1598664.332 82730.18404 1331461.275 810865.5265 691836.9127 2816803.756 0 1836837.837 504475.9044 2538471.23 243560.5005 1811862.292 1183708.825 626728.4756 1376438.16 872042.3294 547826.2214 1615936 698582.0518 315740.0434 843166.0701 0 1169737.326 536482.49 321832.378 1369330.908 2378919.304 1783673.894 1134323.44 2157125.359 1844821.301 2374974.823 1362732.312 1185752.595 546243.6385 0 0 0 0 707.6972_25.8 - - - - - 707.6972 25.8 4 708.3465_181.8 0 0 0 0 67327.52821 57905.78003 0 0 0 0 0 97389.63787 0 0 0 0 0 0 0 0 0 47691.42142 75392.7708 0 40966.53118 42950.81067 0 19753.8308 27230.94837 65062.4025 0 0 30760.24918 30885.80396 11146.90378 109389.848 0 151138.2809 0 50106.33178 27824.0295 8671.969423 15821.43306 511881.2105 89167.81892 88780.87525 1056663.952 0 0 0 0 20539.7917 77823.15401 79196.61249 41183.61311 0 0 32482.33205 148663.4803 29993.92831 354728.0487 43134.01832 0 54128.9622 0 51056.3357 71376.15958 50296.63212 40624.85648 52329.21371 47488.93887 125318.1101 66309.89968 53017.44095 109526.9756 0 38198.72703 59555.1718 32539.68432 90008.79951 205150.3308 45154.61585 135549.0704 62867.47943 28107.29541 0 89549.55334 62564.88201 61066.44694 77116.09467 40699.97083 71410.82775 66336.4358 60876.41404 0 0 0 0 863089.458 0 143967.3779 127222.8646 0 0 0 0 0 0 0 0 171852.9645 1121417.633 0 0 0 0 0 0 0 0 95781.04083 74053.28834 267791.5884 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102629.8397 104835.6983 0 0 0 0 0 0 135503.9288 115028.3575 0 0 0 0 0 59799.15318 0 0 0 53925.40488 63255.37287 52449.91599 0 0 0 54146.91488 0 61364.03422 104165.9675 136816.6037 48383.09196 0 0 54831.7707 0 0 0 0 0 0 0 0 94204.55087 0 0 64648.31403 61619.35145 0 0 1380263.918 0 708.3465_181.8 - - - - - 708.3465 181.8 4 708.3914_227.4 0 0 0 0 0 0 97216.90875 95651.43241 80323.25366 97769.89384 279262.9928 105725.4639 207803.6719 152739.8462 96364.94884 143303.2069 0 240644.36 236811.7236 161167.5441 197051.2278 182162.0451 130210.6341 65481.40202 0 0 80146.94529 139407.8568 46614.0398 130733.6428 116959.502 75398.45205 270044.0766 89769.35918 86359.15298 268157.1432 0 356026.553 255721.6839 266599.9498 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369712.9469 0 37589.66015 0 0 0 0 0 0 0 0 155077.4893 0 0 0 0 0 0 0 0 0 0 0 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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2022222.959 2458291.624 1889813.812 1936572.732 3318717.901 7902237.551 2672614.988 3125645.589 1649780.789 2214833.623 1980798.033 2438591.012 414641.847 5251396.855 1163314.459 1642843.003 3904836.692 2930204.064 2024648.063 1515766.398 3186902.508 1535136.017 2725497.278 1747243.689 1616978.192 2793961.641 1247355.088 2776960.146 3193262.871 3299266.622 2306659.481 832225.718 2441872.27 2750334.813 2265457.394 1857737.621 0 0 0 0 0 16644.29717 2435204.083 1168032.629 2966112.971 2345969.23 4194530.578 3109027.713 3025113.814 1803731.255 1749000.97 1385909.24 4285859.252 1602882.577 5010465.101 1541203.83 2094081.879 2844313.278 3413898.601 4345651.468 1584217.229 3516214.79 2428777.7 2978111.258 1843171.18 4080010.645 3401597.633 2679955.859 2537164.392 1728296.468 2744316.545 4701397.031 3124513.622 1997487.284 3192761.837 1672028.196 4361579.109 4430031.313 1905842.721 2077628.49 2159049.762 1613328.2 1036034.593 1331032.568 2036748.719 0 0 0 711379.5754 764788.7519 2220247.221 2234210.75 4037495.928 1403050.426 871110.8266 1874870.329 2172905.899 1852068.514 3202873.999 2130880.121 1997462.234 1939042.341 5168788.303 2501710.429 3361296.959 5492830.543 2178561.72 1972800.308 1761683.312 1577997.239 2185114.515 2235236.889 2401371.822 2231502.89 2544818.03 1739366.724 3089742.953 6286872.617 4506954.994 2564979.439 5242441.983 1974892.915 1923065.284 4567882.971 2369115.749 2133441.307 3784441.129 1680930.328 1635204.134 0 0 0 1819038.891 708.4803_28 - - - - - 708.4803 28 4 708.5895_23.7 1019506.741 0 0 0 2036086.003 1587918.981 2252917.994 1053335.578 1228306.22 3183932.189 2573940.79 1440669.885 1026903.307 1845643.616 856930.607 1516949.512 598358.0446 798271.4405 1840468.684 1145226.917 2527313.573 1381830.116 1730758.221 1103582.517 1497505.194 2238061.877 1456999.491 1806757.915 1198070.239 2047845.92 1916060.442 2728568.392 1408469.629 1162045.955 1993205.38 1044490.808 1435524.978 2766281.307 1067949.688 1245507.683 2188469.622 1563665.676 1194753.253 1212138.027 2662847.226 2874432.495 903932.0098 741144.7972 0 0 1196803.648 0 764418.0656 974238.2168 3546295.54 1238526.46 1536792.972 1361431.871 1696086.22 1097688.861 1160684.291 1450500.112 4847642.359 1577120.691 2593470.826 1280587.866 1457522.395 1121966.581 1270717.476 1528281.748 1377789.762 1931393.883 824290.5938 901194.2811 3208323.625 1834840.433 1334462.385 1035789.125 1100001.315 1420454.322 1521701.052 1470683.786 2385751.916 2768046.739 1471049.162 1878498.346 1436522.176 1716972.775 1581353.222 1638557.065 1241362.374 1110587.216 1127396.711 1056915.636 0 0 0 0 1548252.758 0 1249456.794 1557412.685 3247784.481 1292105.287 1212164.195 1700156.574 1839813.333 2282350.779 2048106.718 1128282.993 1103196.676 1133807.682 1781453.709 1070368.113 1065120.797 1270898.391 1412674.559 1558534.028 1544559.201 1128284.89 1108029.119 1071030.488 1240846.396 1440135.847 787902.0334 988655.6311 1596793.874 1531715.674 1436604.446 1463575.473 3584004.381 1161984.923 1216059.262 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1707358.199 1666983.093 1972584.365 0 4066953.059 0 0 0 0 0 0 0 0 2284796.85 2037426.352 0 2209177.009 989528.4743 5055002.009 1101060.518 1630364.924 2232713.047 0 0 1952443.463 3388973.752 0 1181027.597 0 3348589.976 1824764.776 2501732.151 0 3128971.308 1916886.573 0 0 1964036.549 0 0 912183.5024 4675126.997 0 2200797.157 0 2987376.016 3539315.097 1115014.786 4188641.365 4677037.875 0 0 0 0 0 0 0 0 0 0 2666160.357 0 0 1676090.946 750425.1412 0 1926691.937 4040942.433 0 1530425.131 0 0 0 0 1323362.323 0 3012332.565 0 2219121.178 0 0 2154801.23 3112728.966 2941246.285 0 2106119.891 0 0 3138089.203 0 2193892.816 0 1455887.423 0 3785762.003 0 0 0 0 0 0 1133926.913 712.6263_23.9 - - - - - 712.6263 23.9 4 712.7156_25.5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 640896.842 688822.8783 867764.77 1426612.188 729939.2525 0 649061.2706 0 0 0 0 0 0 2446612.696 0 0 0 0 2184653.294 724122.1596 0 0 560146.107 0 0 0 0 0 700877.0223 0 0 0 0 0 0 0 0 0 0 0 0 2925103.796 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1646320.112 0 0 0 0 0 0 0 0 0 935022.7192 0 445733.6169 0 434064.5616 0 0 1096975.494 0 1292579.31 0 572178.465 0 0 0 0 0 0 0 0 0 0 582378.4261 0 390869.0108 2098781.358 0 0 618775.2668 0 879026.5781 629445.7499 0 743302.3939 0 545285.7555 778283.0448 0 0 0 0 0 0 495209.7097 1159669.823 931609.3015 0 0 442222.5164 822211.6385 2165027.478 663155.7548 374625.8917 1906912.989 333031.4492 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 955319.2079 1263179.797 0 0 0 0 2292336.739 0 821832.6954 0 392319.7529 666047.6325 0 0 0 1698253.071 611554.9886 0 0 524387.2234 748016.681 819935.6059 0 677111.8685 863917.166 719672.5983 657788.8954 0 0 502987.1479 0 486952.291 0 0 0 0 0 0 0 0 0 712.7156_25.5 - - - - - 712.7156 25.5 4 712.7561_27.1 1125899.461 2356233.185 938531.2245 984431.8581 705826.6079 1273976.844 1306591.069 1322530.197 1054062.815 603616.2759 1074633.51 1482176.199 1574859.33 1004009.327 1133493.912 0 0 1692292.306 0 853736.7107 0 957968.6602 630970.3669 1052864.291 795344.5656 867170.1229 639262.452 917776.1417 1142724.096 846912.1279 863578.0372 787053.1142 0 1404689.416 1416698.097 716978.6117 0 1561823.05 680643.9895 788494.6374 777050.5272 819655.617 0 1193443.219 1253979.907 1353288.817 1022256.794 1008415.319 1846979.785 2543659.65 1204593.748 1246741.495 1392769.418 993894.229 1293644.433 1667122.333 1163743.123 1290106.829 1161592.668 1252143.176 1459697.79 994538.7854 1023487.763 2815700.556 1662672.85 1700502.014 825727.6993 842708.4739 993791.7738 835110.22 792276.493 1082355.313 1035431.111 1021668.7 704985.4968 903538.6904 742106.8636 809990.195 942176.1731 1013502.386 756984.1309 954442.0757 780795.4358 649005.1944 715345.8985 954221.8384 712919.8369 739922.7177 1007576.554 907727.4784 726678.9342 1348980.317 751606.476 990562.0879 1551120.409 1120615.838 756553.322 1192639.342 1855346.908 1280235.036 963024.5393 1333848.66 1211321.501 747520.1871 527053.1487 736952.8969 453121.6939 1106455.345 0 575839.7762 0 1393866.676 949149.8065 0 998912.7928 1644311.191 1708088.95 786397.9686 752674.2309 1154906.662 1736032.382 1847253.785 1055953.458 874415.9544 0 0 1065850.126 787265.6015 0 0 942292.4624 455482.5686 901430.4327 441157.0581 0 668217.2366 888580.1156 1137353.514 865606.545 1173647.098 1083853.4 568795.6409 1628731.636 1476775.413 1344060.199 714931.0181 1253358.359 2011187.66 1449148.707 1071035.571 979216.6361 1233689.341 1192430.399 883701.7565 985281.3195 1185219.234 734761.8167 1005996.417 0 969448.8094 788103.5239 1124032.5 647898.5923 813390.9083 945399.9737 988525.6428 1386460.484 1062392.63 1438044.203 1128764.673 0 593629.7732 1392897.225 1353977.28 576657.6012 450644.6424 1141646.49 1073722.945 2638409.929 1019126.398 655093.0867 491533.8009 1600816.561 762497.1251 833061.4419 1069202.564 1251507.545 1916079.694 1358600.147 1821829.127 740460.5049 712.7561_27.1 - - - - - 712.7561 27.1 4 713.5534_265.4 0 388340.3212 0 1811432.09 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 718506.589 636790.1476 0 0 2138013.413 622578.0751 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 914330.4328 892863.9785 430308.9686 419351.8997 670507.4355 509904.3895 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 1938402.441 1059605.875 721751.5229 281462.8624 287602.7477 444331.1094 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1800281.856 1963606.022 1254836.186 1158618.545 713.5534_265.4 C11307 Cetylpyridinium chloride 2M-H Unique NA 713.5534 265.4 4 713.5868_23.4 0 0 0 0 1314667.439 6001886.217 1296103.135 1598335.658 2514335.767 0 0 0 2672013.168 0 2419725.761 0 2776452.132 0 0 0 0 2147346.393 0 2579316.596 3780700.656 1376755.467 0 0 938355.3131 3852947.189 0 4729558.353 0 1421665.734 0 0 0 0 836905.4444 0 0 1621687.413 3287541.899 0 2081002.442 1629388.232 0 0 0 0 0 0 1362051.03 888191.069 0 0 4469619.468 0 2996613.285 7717498.789 1903716.148 0 0 0 0 2766745.795 3896824.726 0 0 0 0 1960211.822 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3475439.556 4324451.078 2465436.825 2830779.385 3556006.419 4008506.199 2115694.046 2879498.977 2976584.49 3636037.337 3171784.276 4666996.295 3602578.856 2787786.038 3480593.852 3327354.528 4063118.559 4192664.173 4392999.877 4948951.625 4433742.556 4165172.344 3710198.366 0 0 0 2214396.395 718.617_24.8 - - - - - 718.617 24.8 4 718.7025_27 0 2933034.726 3254553.612 3348253.184 1347546.989 627156.8389 804806.582 1763018.856 3044877.008 1061182.787 1023019.515 1633318.683 687262.7416 1396959.381 1162331.863 0 0 493793.0556 1803909.557 766671.6702 0 1284831.061 847506.8272 1519412.838 367584.1996 1369728.697 869375.0515 0 1699019.719 1404679.677 701875.4067 1262299.581 995825.1191 1423268.826 896494.4308 561528.9901 0 1473619.23 557833.6651 1050167.559 564530.5649 2207622.13 2547652.709 999285.0264 0 754071.1855 2388488.739 3174206.062 3101001.852 4127177.613 4554534.329 3450721.254 962047.4862 552932.4678 1600761.487 721050.8515 1015389.502 1058901.738 1562940.864 897844.0128 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1507796.107 1441612.507 722799.7626 539177.8272 561488.1537 686953.0157 556473.186 636954.7267 597789.0676 676562.0756 637886.3512 705562.2145 1343266.235 1436760.573 538469.1272 933143.9319 1061426.126 534058.4676 774984.8737 1039268.852 764192.1706 2776478.152 0 0 0 0 0 0 1460522.69 3522471.619 1313135.005 651999.3556 792910.1232 585699.9556 548669.3002 1101514.834 542207.2802 1216160.778 0 2553754.211 1940523.914 1551316.419 957460.7222 1154179.705 632688.5467 1001689.098 468124.1963 1400521.439 1563669.011 1598392.484 1932372.761 627708.2419 2528958.879 119757.8365 531209.5847 3458620.735 1101041.938 0 1019173.261 1545716.155 490623.806 1754726.23 438868.0571 593288.8277 1127387.361 448145.6796 1084943.995 1541072.378 640550.1552 912378.0393 0 0 0 0 0 0 1224309.14 408141.6856 377182.0613 1568876.209 1107726.033 507379.7881 641546.8495 454690.7232 504982.784 2244023.477 2240487.807 541327.2748 560970.1487 1429111.991 763175.5533 1109856.045 808942.5728 2182423.552 1529847.974 904580.6271 2369959.402 1769725.325 718137.825 3005738.574 1721549.848 410585.2949 1053742.689 589288.6845 2431063.061 2124356.335 1964238.12 258800.7075 995952.733 1280757.817 1353749.731 197878.9269 1859824.479 1380200.31 448405.3511 0 0 0 2378643.753 725.6523_25.2 - - - - - 725.6523 25.2 4 725.7598_26.3 0 0 0 0 297396.6054 388679.7373 1430942.029 3096545.27 323253.071 506890.2482 641710.7869 0 0 742032.9523 349518.2667 0 0 963028.6929 0 358792.8865 2192821.322 1150741.383 1764236.337 676325.2034 1694931.615 586922.1566 231413.484 0 85097.66274 138596.1866 541648.7057 230041.5948 2023678.317 589091.6131 809467.3512 1970327.702 316990.787 688867.8226 535624.4025 286528.509 330765.3067 718136.1443 0 688953.2893 1890941.952 313360.2905 0 0 0 0 0 0 873104.3161 3453025.985 364072.5623 447672.1392 740903.2851 1149585.091 376784.2118 1450989.626 299945.7554 629620.4091 995504.5852 1834094 502687.1406 555068.2607 227704.9849 495132.7606 1161481.816 259220.5658 466140.8774 415562.9291 623042.2055 367292.6446 520012.5701 623050.8716 929412.4263 447214.6919 498676.5844 306379.73 257253.3567 538098.1421 1754605.259 0 889550.1345 2532010.014 1264245.278 1082960.585 545243.9764 312780.8971 552053.0702 306197.7415 756102.1108 1603265.103 0 0 0 0 0 0 310894.7032 524392.2692 1003376.275 712587.7366 1082376.996 218537.9782 359812.5611 1475584.224 370188.8045 1170425.636 117227.8147 989349.5204 0 153264.1709 331843.1587 1694515.223 197976.5537 1046951.255 212443.7469 405397.5508 386610.3571 320021.9622 176414.8201 296485.2632 1884339.417 192681.8968 418940.6918 323865.7785 0 0 0 0 900142.1707 255529.2258 915943.2962 1034413.049 1571520.671 1793136.636 1969828.129 4805080.089 965014.0881 789425.9346 0 0 0 0 0 0 357234.2498 336148.0857 1048910.299 523003.8916 299875.8606 323683.175 2791107.728 3792888.568 769715.8355 1494515.275 278282.9183 759118.2781 0 0 840729.9988 585445.777 734997.7303 894824.0553 461634.4904 354904.9033 340699.1374 221947.1211 933839.6922 416778.9876 295650.6136 1069020.096 0 1021365.397 1502801.95 244785.2712 445452.0275 868412.9224 253083.3389 1739686.98 251499.3623 225312.4166 1253157.895 1063923.505 413698.7713 0 0 0 1248277.372 725.7598_26.3 - - - - - 725.7598 26.3 4 726.649_25.2 1759420.129 0 874582.934 0 1811231.866 1606604.873 2461597.326 1725551.133 1992884.068 2227071.725 2394064.066 1466900.125 778410.9787 2317733.549 2127307.333 1398970.81 647608.5369 2304196.589 2448092.551 2323883.136 1701547.314 2368329.405 1496801.862 2225019.479 1911932.755 1648305.128 2203615.5 1575118.468 2129001.967 2731556.029 2158293.529 2257393.657 2787326.532 2146541.054 2331407.295 1914412.795 1870030.003 2197943.772 2244443.181 2240120.992 3623061.125 2011310.033 1934353.694 3159446.075 1888945.449 2116608.026 1171347.57 0 0 0 1043329.195 0 1739538.379 1642700.997 2160027.588 1780780.884 1947807.398 2688339.386 1896788.406 1602410.277 1849569.367 2251374.249 2139896.768 2245276.945 2052787.634 2056275.229 2338181.974 1656243.225 2472522.121 2346345.697 2169610.777 2491134.945 2011465.073 1698602.074 2579863.686 2147250.688 3033681.425 3489566.953 2108730.793 2048779.671 2502530.013 2642692.74 2112680.253 2210384.916 2547921.093 1825664.596 2050015.075 2483463.194 3537116.482 2333810.335 2402243.695 2218312.916 1935082.843 1954310.117 58408.45284 138179.7473 63767.62803 987914.0354 1228779.95 0 1870231.757 1842026.134 4131987.962 2249819.557 1845291.592 2255717.906 2274051.053 3187226.891 2835265.649 1744630.164 1616994.808 1648831.177 2160595.302 1726119.215 1814909.689 1812901.525 2189481.229 2252743.94 2087181.537 4087659.602 1810315.91 1862525.876 2078193.226 1949529.573 1230702.442 2029666.585 2219822.775 2058865.22 1893238.937 1185773.801 2825547.914 1990630.296 1854885.72 2135208.443 2413050.248 2046587.468 2289891.06 2233155.344 2269317.292 2253758.631 1776319.634 1825160.367 820369.4112 673542.1108 763946.0582 333261.4061 0 0 2203132.492 1857499.13 2737078.932 2750711.452 2085263.871 2206397.643 2872334.76 2603184.508 2456629.77 1685070.328 1623472.883 2319392.566 3780280.659 2948817.342 2375887.123 1767166.457 1695673.223 2298628.255 1859383.338 1948143.374 1626197.803 2286303.274 1087380.833 2105409.266 1569187.835 1917209.198 2263991.674 3281186.26 2316054.54 1816808.58 2914751.357 1857587.321 2014340.969 2721042.04 2760099.223 2139741.142 2592869.42 2147696.746 1932625.59 0 429009.8579 356277.4724 1220585.05 726.649_25.2 - - - - - 726.649 25.2 4 726.7338_26 0 808539.2615 1254962.21 475471.7533 0 0 0 0 0 0 0 0 375039.5881 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1097037.507 762955.1402 1279614.988 826529.6605 988379.3389 664433.2527 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 811232.4295 0 0 0 0 0 0 0 0 675097.6962 633077.0621 646740.6891 395990.3913 1712974.567 977113.4952 768920.0302 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1177969.385 1106545.8 492806.1243 679392.6891 753191.2383 792911.5347 0 0 0 0 734126.6543 0 0 0 1257670.005 0 0 0 0 0 0 0 0 0 0 0 1204616.153 0 0 0 625958.7102 0 0 0 0 0 0 0 0 0 0 0 0 0 119832.6701 1274118.02 998632.8387 640052.6957 618825.6462 726.7338_26 - - - - - 726.7338 26 4 727.0776_185.2 132050.4652 107353.0758 0 0 41084.32012 18662.3814 150051.694 163619.0004 151926.5803 137583.9256 180796.8647 176835.3698 208016.8753 156298.6296 156475.2259 158798.6928 140393.677 168513.4268 112610.0404 158450.9784 218937.8141 126256.9441 135597.2164 94178.92191 8963.760166 8254.796626 109837.3485 68724.87502 98683.7407 0 146982.2041 123996.6394 148442.3468 96571.02935 129780.8151 106794.6059 144421.5567 464440.2869 498636.1765 274455.7822 504417.4519 437020.4775 49893.19211 66445.8795 6784.986304 7804.604778 28530.83162 0 0 0 0 0 106359.4684 0 67970.86421 64931.20101 68574.93389 55717.56902 55309.78577 167873.8979 90870.46506 52473.41061 56446.46045 132734.5222 104234.36 242801.9578 101494.0759 90466.06189 294287.6716 208998.4404 84443.95553 232518.2871 38374.82981 30257.5529 86907.79691 191539.0882 65318.46231 315499.8851 226296.7556 59399.20715 214621.2137 405809.5099 157963.2438 294948.9613 92783.59382 273096.7043 271156.0519 184398.1734 53603.808 328284.3367 242832.1371 234701.0984 22866.75308 25243.67796 0 518332.4574 82332.48814 0 0 0 0 0 37476.74295 67929.87185 330434.8699 351250.4842 185512.5218 333694.7964 203594.9596 82551.41426 282187.006 86543.29049 210995.9023 127092.9892 71345.28477 64833.36479 249431.1971 103977.3392 92131.28257 199259.8497 0 0 72202.57562 70119.90358 80848.99646 39617.06132 462067.3587 48013.32881 97496.09344 117539.5642 240581.6919 128823.9658 62889.78435 183475.3322 131579.8835 336360.807 234070.8297 70533.47634 145500.1503 51654.56726 0 126642.9247 263084.9158 0 92420.83639 0 0 105293.2929 0 0 31104.88409 52618.28207 78678.39533 72946.20277 46567.2729 112557.1065 80992.52679 0 74381.52817 155629.0139 73687.93938 299062.6558 204323.3715 135468.9599 71258.42666 97945.7628 80105.04545 237105.9608 71151.28693 230475.4428 98974.21748 64106.52421 58507.931 96215.47782 127344.5583 251031.0896 153693.9922 51635.80639 142479.889 170368.3179 192429.56 209116.0311 257889.7676 340196.5052 378499.1763 0 41453.84483 149083.7305 0 91839.23183 109548.9524 727.0776_185.2 C00655 Xanthosine 5-phosphate;Xanthylic acid;XMP;(9-D-Ribosylxanthine)-5-phosphate 2M-H Unique InChIKey=DCTLYFZHFGENCW-UUOKFMHZSA-N 727.0776 185.2 4 727.4396_239.7 0 0 0 0 0 0 191194.7287 165695.9225 195280.606 186139.1474 134557.5087 155092.4763 268130.8968 122741.6763 102572.6541 200592.9641 113645.8327 141871.4188 168414.3737 143252.0425 227597.5791 140801.8999 163356.2298 120646.9723 0 0 177969.1866 285266.7752 128473.2827 138646.4612 187136.0154 233846.0705 155945.58 228907.602 239414.4366 261850.8849 111150.0751 323794.8251 206053.1866 138749.7357 0 157340.1701 0 0 0 0 0 0 0 0 0 0 0 0 90816.3752 52402.93814 0 0 0 1384421.298 0 0 0 0 0 0 0 279898.4457 194651.8573 0 0 0 0 0 53846.99667 82189.42076 0 275664.0469 0 0 0 154040.5842 0 0 0 147486.031 0 140832.5323 318032.9656 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 50964.22764 0 35180.64252 0 0 147630.7938 0 39983.43893 0 0 165715.7189 71614.5577 0 0 112094.5787 0 0 0 141557.903 457586.063 0 0 148915.0093 434227.5028 106365.8399 0 0 122786.4895 0 413155.9598 0 0 0 0 150505.4514 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 688429.5993 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 914335.3448 0 0 0 0 0 0 0 0 0 0 727.4396_239.7 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 2M-H;2M-H;2M-H;2M-H Multiple NA;InChIKey=ACSFOIGNUQUIGE-AIPUTVCKSA-N;InChIKey=YWTDWORQGPLRLL-NDCWLUSSSA-N;InChIKey=HAFVWTUQBYRPOB-QGGNSXJXSA-N 727.4396 239.7 4;4;4;4 728.0783_185 77389.36522 51593.69169 0 0 0 0 50081.67444 57395.44853 51576.52089 51601.38895 65039.41514 59942.8453 66854.98056 55005.35208 79482.82129 59192.06686 49741.61365 56423.81807 46759.42063 56322.96429 56047.63939 48481.04007 50440.09022 44001.04012 0 34673.15089 45593.97723 46798.89374 42447.18138 0 54171.08802 51371.06338 56710.59018 41144.56894 52766.24025 55539.62054 51418.82584 131070.6158 143515.3013 89168.73157 142610.183 128787.8862 45287.66595 41811.6644 0 0 0 0 0 0 0 0 0 0 0 522525.3067 0 0 0 54573.15387 0 0 33320.08964 21993.79484 0 135845.2701 0 0 209254.441 96668.24744 0 134453.0105 0 0 0 80958.27244 0 243828.4265 145951.6078 0 94860.80108 342694.7736 36547.12873 183085.2196 0 161853.2607 171493.2052 79004.81874 0 240567.8264 144162.1528 129418.871 0 0 0 0 0 0 0 0 0 0 239059.9747 0 149868.9809 166518.0692 62583.57979 146738.9763 75234.69344 0 121746.0651 0 84162.0184 15151.11456 0 58099.35336 134405.747 0 31678.53285 102436.5156 0 0 0 0 0 0 252618.4727 0 56332.13888 0 97871.31866 34788.83035 0 74405.28077 9582.568162 171439.708 74580.93118 0 28743.88577 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1051619.529 0 0 0 359175.4104 0 223122.9341 131393.4973 25356.76722 0 0 0 0 0 0 68333.97509 0 0 0 0 0 72017.14951 9442.390539 0 22950.90538 12987.42759 38985.83164 53815.99492 97768.5918 151191.4758 183610.8854 0 0 0 0 0 0 728.0783_185 - - - - - 728.0783 185 4 728.6438_24.2 1137320.802 0 0 0 736104.0271 662153.5328 702945.7278 655783.5346 793830.0865 812875.2755 784466.6466 1313913.562 1561149.926 784002.1438 656407.0015 779294.7876 836230.3154 636014.6208 1339778.575 771234.7004 1330876.017 751303.3917 844275.8213 1368078.369 676483.7414 702498.9512 993354.9356 735172.9247 806660.7152 742881.3468 736652.5865 719658.6817 1274412.902 831695.3608 799298.526 739674.047 857474.2211 1727705.365 805315.3343 842643.676 1436315.116 861060.2518 1332610.993 775507.4787 591929.1633 1522109.385 0 0 940408.0902 0 0 0 763164.1762 643852.2484 921621.6091 714322.7645 983381.6048 791881.2147 945169.1601 1518256.069 985546.5202 1061632.026 2174355.528 976075.0763 750189.3543 1410743.346 883688.887 709381.1628 852157.9963 980379.9669 740484.1563 807550.0775 626834.6536 526123.7849 909649.7783 857246.3056 685768.0824 586654.3707 752725.9291 810456.3555 935452.2254 841651.7747 723629.8959 1037600.829 767550.734 1841620.691 843015.6665 843201.0071 1798110.145 992251.5475 724651.4699 737873.2497 627489.9476 682231.9398 0 0 0 0 0 0 503614.9769 699364.4972 842441.9673 818947.0175 1599736.291 883965.7674 1331329.97 1624795.071 1362729.222 739413.4291 954981.8488 449136.3561 954374.9986 518931.1119 748460.262 776278.1452 843693.7943 875356.1208 901641.9457 876748.3811 549604.0503 398198.4358 1268334.478 836540.588 1373202.63 1175056.846 811104.3532 886613.032 1282546.844 889008.0248 1187934.777 659675.2273 813794.1926 745793.934 1835553.807 667429.5647 890648.1088 1066935.85 1059654.284 890853.993 688910.1533 525951.5101 0 0 0 0 0 0 501398.0598 1109588.824 1213398.078 636255.8556 547299.5374 621777.8217 1057915.604 850772.9895 988486.141 1051759.516 443132.8193 1142406.524 1067477.776 1303651.294 620646.5778 1055733.764 884115.2614 852749.9419 1598099.497 509089.3563 507249.7226 882303.9632 787652.9178 1138854.403 426727.2387 749803.1074 1100305.648 1114039.691 1059948.501 651145.8453 1472036.996 615348.5488 1619336.659 1096077.106 967490.9213 1111581.034 1430639.788 883670.6106 595860.2012 0 0 0 619008.1994 728.6438_24.2 - - - - - 728.6438 24.2 4 728.7114_100.2 0 0 0 0 0 0 0 228742.5874 0 118333.999 0 0 0 0 119928.8299 172428.4518 0 0 0 251387.1748 109961.3879 0 0 0 0 0 0 0 226161.0072 0 0 0 0 0 235659.2234 0 154364.0983 0 0 120549.6569 240662.0623 97145.38662 0 0 0 0 0 0 0 0 0 0 188143.1683 108920.3159 0 0 252640.7267 317787.2343 263442.9053 132192.0224 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185590.0599 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200196.5223 211143.3215 0 0 0 0 0 0 0 0 0 248652.4751 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 728.7114_100.2 - - - - - 728.7114 100.2 4 728.7305_28.2 0 1251633.615 638715.0915 731455.0116 0 0 470729.8887 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1031480.708 651106.1333 1198958.29 1275931.761 795726.1283 1329966.765 1360897.833 0 0 0 785020.059 912653.1662 0 0 0 0 1213670.754 1186166.707 0 0 0 0 1063554.655 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 644117.6662 619146.9914 1198070.823 1355511.365 1074171.933 784078.5459 962550.6601 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 556900.4556 0 0 0 0 492066.0285 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 834327.5517 823633.9605 680678.5513 1296844.101 932429.1932 1265385.69 0 513041.9346 0 394715.0695 401585.9849 931274.2294 0 0 501089.957 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 1355120.959 959255.4241 788482.6305 513156.2634 728.7305_28.2 - - - - - 728.7305 28.2 4 728.778_26.5 1426502.517 0 0 0 331744.9077 271864.5315 0 343534.8411 316652.6348 482011.2386 362080.5108 370255.0978 0 301075.9462 424695.9727 434638.2471 810447.6794 471283.8667 454506.4577 411877.3007 472445.8912 302907.8402 955619.0462 566554.1079 286868.2337 271733.8252 294698.5702 406570.2255 735958.8728 3929361.33 1415745.908 288247.8152 390574.1877 455545.2285 485144.4624 269906.2308 411790.7365 283504.8407 0 0 274963.3589 286391.8438 529643.6361 449283.367 360804.9783 893826.5178 0 0 0 0 0 0 414959.8728 244324.0425 368745.4595 426288.0073 212382.8236 0 1322346.197 373353.088 383235.9949 1452198.982 1814856.096 791285.9371 230006.841 0 235524.248 1208068.855 157506.7441 0 208615.6401 0 278386.2218 378429.3467 0 285390.3488 208887.7653 179636.9043 432060.1164 167959.5873 0 1570040.536 288041.5494 0 213122.5014 0 1441484.791 0 0 1315859.916 234555.9132 395263.9314 584213.702 234663.1467 0 0 0 0 0 0 192259.7536 1616003.924 391589.6413 288549.6254 226257.8537 0 152190.8831 0 1535584.139 519198.4593 449419.658 626452.851 712089.6591 558070.0879 0 302852.4519 416067.5801 441184.188 193618.5011 863788.2774 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52380.745 0 52282.04067 0 0 0 136264.2692 0 70055.69744 67566.05585 0 81719.36518 69454.0468 56510.27943 61553.37018 0 56863.19516 55565.90187 78526.43932 0 81791.96062 55021.81814 51233.35493 0 0 0 0 0 0 0 0 0 0 0 0 10707.8282 0 0 57274.94449 191720.5054 0 17318.61714 0 0 0 0 0 30521.99815 0 0 108737.4621 0 0 0 0 0 0 17631.66244 0 0 0 0 0 0 0 229474.124 73588.65843 0 0 170190.5039 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120660.7707 0 0 560031.8908 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 87004.90703 164714.308 0 0 0 0 0 0 0 0 0 729.0798_185.2 C18076 5-Phosphoguanylyl(3-5)guanosine M+Na-2H Unique NA 729.0798 185.2 4 729.3342_19.9 0 0 0 0 239889.5911 0 7635.228933 253626.6861 542076.6606 13213.95344 71450.77651 456149.4592 316655.6671 12529.37435 243856.35 19154.69689 0 159030.8637 405153.9546 496272.2864 0 42341.23799 1654.609115 145266.1058 0 100782.036 0 59863.97804 100579.5225 34478.49544 85702.50627 8599.777685 0 80342.37106 18467.92565 485836.5787 486492.0335 0 15147.74842 248863.6525 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1123380.838 362600.8518 116108.6393 104396.2134 86797.46487 162917.3048 48179.95904 79048.80543 32233.67201 46688.3053 137620.0795 358761.9846 0 435150.2969 23128.34915 0 124849.2844 99078.74187 66436.31011 26311.97196 212087.102 111167.5806 32780.7594 264875.8101 54839.47017 484413.9718 0 603160.4016 56741.55884 47616.208 680415.1275 49255.05434 88567.63285 34624.22205 146420.5945 173789.7499 105360.9223 69845.43236 63439.48589 51558.32891 63909.2604 439538.4354 44336.59944 350657.5565 215588.953 35204.7346 163625.0325 67669.37242 48843.90584 205937.1175 229031.5546 445722.5226 0 238329.5265 424140.1003 710687.6119 512296.3922 0 43933.11448 729.3342_19.9 - - - - - 729.3342 19.9 4 729.4956_202.2 0 0 0 0 57237.42537 135047.011 272947.4817 611713.3677 0 0 393980.7922 343432.4323 462545.0092 414456.9708 152366.9474 279518.2623 0 0 503238.1787 262077.4666 0 482040.4104 561477.6728 436604.4995 36900.46655 227681.8076 194869.0826 663120.9328 73928.28818 24245.01595 448260.0991 490314.8058 84326.98824 0 432749.4848 0 429094.2976 0 244745.0521 601028.563 1608825.081 204066.8562 356426.9302 250277.2995 156027.4824 71095.05018 0 0 0 0 0 0 79783.85073 54638.75429 629974.9134 211048.9304 0 339365.4997 0 421644.8425 0 0 0 216846.8727 57093.95575 679659.7553 603505.6842 356212.7745 631190.245 0 600527.0799 436306.1407 126035.2071 89307.18967 0 0 321194.5551 377188.7046 0 150579.1195 194944.0496 0 0 0 0 0 215381.0669 0 0 0 0 405997.3894 126658.1514 109931.0208 0 0 0 106036.7549 0 0 0 0 0 343633.9419 276074.1007 0 379941.5342 461485.014 482464.5535 310841.4916 0 0 0 0 328215.2308 0 0 0 0 0 0 0 0 0 849067.4923 0 0 0 0 0 751545.0257 0 421523.633 282813.2395 0 0 0 0 0 0 0 0 0 0 105728.5415 0 0 0 0 0 414887.6555 78278.30192 0 0 325482.9919 0 0 242708.8727 0 136257.1063 0 0 0 371460.2291 500053.7 187072.6038 0 0 0 0 173071.1533 284299.4832 0 0 216286.2844 180243.6904 0 633223.0983 0 0 0 0 0 243757.8803 0 0 0 0 0 0 0 729.4956_202.2 C06838 Azithromycin M-H2O-H Unique InChIKey=MQTOSJVFKKJCRP-HHZDEWPHSA-N 729.4956 202.2 4 729.51_252.9 0 0 0 0 0 0 0 0 0 0 0 0 139289.3466 0 0 0 245803.2203 420087.5393 109541.9627 449755.6879 0 343681.4919 88401.00735 96492.32061 154649.2389 498829.7307 116762.7244 114761.647 0 0 0 0 1269765.024 0 171758.6929 146900.415 263898.3673 0 0 316134.5682 496958.1225 0 0 1344107.331 186580.1656 200225.1938 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 436547.5906 114192.0037 0 0 229715.0801 185458.3523 0 0 154504.8252 0 186439.9612 196778.7682 1203507.982 605500.8033 0 197822.8051 0 165089.6167 0 0 0 0 0 544995.5818 89257.41211 0 966451.7455 0 228241.502 136796.7298 265738.7783 220445.9335 0 0 0 0 0 0 0 0 0 0 0 0 117696.4699 113577.1856 125690.2675 181587.5653 139972.8302 141869.5118 0 235040.3818 390410.522 289497.5224 1079669.899 0 0 0 168037.7013 185446.5237 0 346860.8048 456143.7099 791374.0018 146669.2535 402775.8588 0 141937.6016 0 169750.3645 174136.4315 141077.8215 989559.8397 509221.4457 884481.1844 1688628.692 0 0 213044.4516 221420.3736 0 0 0 0 0 0 0 0 0 0 0 301707.3643 345650.3764 259580.3739 130958.1167 139309.9131 0 120598.8919 798269.4291 0 143114.4793 262864.9545 139315.3516 196763.3352 121990.5558 187580.9517 204042.5291 280434.0318 107615.2657 0 172073.2351 722117.3736 281929.6324 0 0 192014.2745 96709.01365 392517.0611 0 410891.6477 711625.5087 769416.7251 1253412.119 439976.0944 713695.1783 0 0 0 0 729.51_252.9 C13883 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-sn-glycerol M-H2O-H Unique NA 729.51 252.9 4 729.6716_25.6 0 0 0 0 2096556.584 3421960.26 1088771.738 1531975.286 2334273.91 643140.9461 0 0 0 2248423.917 0 0 0 1364331.487 2044325.819 1656763.506 1574521.417 892933.5265 0 2946418.777 0 585362.758 0 0 1746185.229 1222492.495 0 703772.2362 1671649.49 0 0 3111316.756 230741.1628 596069.497 2343057.019 1091502.909 3069069.255 0 2010043.97 0 1323154.435 2545335.164 0 0 0 0 0 0 743589.1095 865358.654 1582012.035 869867.7771 3431623.824 1124278.76 1846084.235 1487180.554 3297819.309 2392030.038 1794437.709 1501419.004 2840266.368 859610.2185 2012688.635 3043129.699 2618814.321 1156380.915 947500.3894 2380482.859 620073.4988 1067238.274 1848265.464 1874005.235 1152103.594 1258487.091 2616245.142 656051.6734 640827.3845 1050396.01 572657.2747 2495710.847 1390658.345 1161334.875 879028.0461 1896751.695 2353905.657 2292964.385 2578154.042 1239343.054 2409550.682 1003941.632 0 0 0 0 0 0 1079497.303 830338.2076 2492637.383 1467405.213 1502067.083 954199.0837 1907362.203 2255043.961 1378739.415 1180047.352 2046050.444 4073065.422 1973319.183 2405412.107 2288937.804 2162486.42 1019124.796 0 1637947.57 1255663.394 1129346.247 974039.1992 1635265.826 1379294.31 0 481024.2953 1271625.227 1644972.376 0 0 2764501.744 0 2578928.799 2012359.265 526600.66 693481.7941 1464778.435 1687535.706 1269078.094 2489235.473 1573014.005 2846793.54 0 0 0 0 0 0 1287797.461 2358143.334 2180855.529 623150.6017 1425875.34 911545.1866 1774596.223 527549.5397 1748766.322 0 0 2350722.505 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240832.2559 0 186976.634 0 219630.3343 0 123925.465 47000.54818 349297.1029 196076.035 0 605271.3214 591253.2016 343748.0921 252045.3477 1861782.544 356472.9688 212720.9307 0 0 133853.8601 729.9996_19.9 - - - - - 729.9996 19.9 4 730.6384_23.3 0 0 0 0 0 0 0 1199354.582 0 1031324.464 2545592.839 1540139.564 1445532.373 423601.8985 679509.5163 1334154.348 874555.7123 0 460333.8008 750286.904 692734.1044 0 1357297.731 2801656.609 0 0 1409462.846 1763822.343 1204534.064 0 149702.3741 1250886.742 1409859.45 447224.2054 0 458084.8655 1063718.609 4162743.779 0 1212274.645 2708699.628 2107218.918 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1571393.443 0 1460252.153 0 748400.3272 2024163.859 1045527.058 2475414.594 889934.9133 0 0 797588.5256 0 0 0 716093.8012 0 0 0 919283.1135 767086.489 0 1793373.933 602616.9835 0 0 1242294.152 0 4301132.968 0 628320.4549 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1362783.398 1110330.972 1020149.806 782995.1437 0 599285.8962 0 1100552.903 1613123.275 0 0 0 438122.5909 0 534555.8919 4381919.133 0 0 841209.0377 0 0 1670304.132 0 759468.2157 0 2022322.433 1706941.358 0 0 0 616666.4659 1873325.248 0 755737.7927 0 0 0 0 0 0 0 0 0 0 0 0 0 0 501563.1839 2451148.984 592222.7647 0 903207.3101 0 917014.6049 1294556.243 2312835.637 0 0 0 815163.1946 764188.4139 0 1918018.937 0 713020.176 1504506.355 2560386.854 1392355.958 345653.7692 0 2880153.313 1267987.176 0 2153902.98 0 0 1405643.811 0 0 0 0 0 0 0 0 0 991187.8883 730.6384_23.3 - - - - - 730.6384 23.3 4 730.6662_24 932454.0539 0 0 0 1708862.174 2444805.718 1175175.658 0 0 851135.5403 2824858.247 0 0 1173530.922 793864.1592 2626098.144 1179203.283 1650494.346 489015.1475 1369065.228 447583.1397 1022777.02 0 3429095.214 0 0 1928713.071 0 2904295.944 2111424.422 1036208.342 515710.7767 0 916065.6224 0 0 0 0 747909.0002 2034152.789 3030668.684 3000324.905 2350940.512 2283506.611 0 1936122.597 0 0 0 0 0 0 1763610.904 1205636.206 1135946.984 2138933.086 1447193.636 1340434.451 484311.8316 0 1073153.434 1943377.303 2681789.314 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323544.3292 1198720.791 694302.3796 1514951.855 300403.6579 827503.7462 552750.3763 392984.9258 526668.051 496425.9703 488207.7359 935328.9331 411372.122 384918.6056 391022.1197 1082342.415 492973.7544 429737.4834 997018.6522 492423.2395 469266.7729 766607.9764 611927.239 264257.3635 884726.165 467867.7218 508059.7197 468004.073 430005.54 1096671.132 360900.8271 396991.8377 0 0 0 272699.7527 730.7784_26.2 - - - - - 730.7784 26.2 4 730.8144_27.9 1942597.046 140566.2466 210222.0081 251051.0796 2404815.017 1611300.388 215299.9911 0 2026275.335 0 0 0 0 0 0 2804015.302 0 0 576007.9395 3026168.544 0 1914790.341 2079216.353 203248.5778 1738268.122 803474.4878 156930.6539 0 1462744.529 0 930139.4044 1516189.033 0 2020321.739 212969.6123 3195996.543 0 2258523.707 173754.3573 2148071.108 172224.6821 0 0 695192.6111 208680.2262 182884.5873 339986.8324 283537.1559 608937.8759 1334044.399 481562.1719 481285.456 336016.1989 1595505.266 966264.9446 1731529.732 1606138.675 933275.6816 1272003.455 150835.9057 1048748.76 671415.2432 272321.5478 851289.1021 988899.4523 1089944.161 2516584.744 239460.5663 895879.5047 1647624.357 2385128.416 1301636.472 594121.2073 1276121.639 3185837.642 1376713.293 1338709.039 2305605.151 1802071.358 286349.9586 1630637.721 88112.86078 2131840.745 466335.434 182065.6588 0 1130765.181 1765603.768 1000025.447 0 2188801.588 3096764.772 1580995.316 1353713.9 816271.3643 292664.4294 143555.6423 682497.9311 466399.7905 331353.2908 547291.4067 304447.079 0 171936.9885 2122410.439 0 0 0 81649.9608 2580384.88 786519.5961 747721.3072 0 0 1224198.562 1290152.554 0 771684.57 616252.953 0 410139.374 732923.2234 0 5290494.235 0 0 406092.8848 248923.7566 0 0 1045416.643 1814775.012 0 2460204.746 0 607393.1166 0 4052387.77 0 1947519.012 110930.281 2475751.304 410979.066 383785.0198 1819148.904 316971.8001 455335.5268 431748.9388 394390.7326 781052.5943 0 370173.4662 555485.0837 2932196.827 1731439.873 2252541.792 2838341.404 1094830.746 1355785.517 1167563.262 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264220.6889 265621.2812 285740.0469 159651.1709 258899.2649 168872.9987 245427.2296 287582.2548 188682.3579 298966.944 244389.2948 289250.02 226091.6203 271593.1933 175115.2972 141339.036 230879.1576 116340.462 209884.9644 154031.1282 260043.7016 419008.3925 234638.8594 170682.1543 151450.2926 409157.4229 0 0 263606.2371 0 0 0 89657.20914 94565.31719 191778.1608 258628.5937 366638.4624 241266.0917 245005.9654 310884.732 233267.7498 256010.225 265295.6564 216464.9843 106676.8598 233686.2824 228272.7861 260982.332 294431.929 281223.7698 220671.1359 289700.0719 261103.7268 287566.2665 206894.0975 213333.1004 290743.356 126985.8521 253442.903 190053.2374 255234.1111 248845.3929 174607.1476 211282.5952 156763.1298 271030.1632 230547.2875 207324.8204 263167.9461 204570.327 266207.3871 218417.9674 148292.4149 164339.8915 0 15412.6147 0 0 0 0 136473.827 168409.5434 214664.0701 158664.4311 171133.2633 258938.3862 208030.669 205692.911 160129.124 227836.8343 224662.5439 193208.5186 227077.0883 240703.1293 153836.6952 166020.3689 177921.5903 202970.5442 232098.989 250665.0703 461730.3546 330991.1265 257010.6068 132953.8285 150059.2761 148860.1222 311708.5973 182756.4298 342498.9442 209113.121 314499.9704 218086.3097 183032.4551 253765.2805 276062.7767 213079.631 197287.6713 247329.4268 195120.7377 0 0 0 395276.5972 730.8373_139.2 - - - - - 730.8373 139.2 4 731.332_19.9 0 0 0 0 0 0 100148.9039 52970.74656 809994.8691 0 0 0 0 0 0 1510470.355 0 237130.1733 444806.863 229587.5034 73931.46232 198416.5827 0 0 0 197093.5087 0 108465.787 0 0 428750.7737 110123.8506 364364.0998 0 296169.3951 0 0 0 113274.7343 0 0 90697.15329 0 722730.0689 0 946095.8902 0 0 0 16669.44939 0 420344.8167 306309.8066 20407.22708 654943.1483 53037.48352 97675.40857 88539.95045 49809.45727 117111.3731 78002.11937 47778.67054 308786.8185 66178.35168 252304.9206 71698.97518 83960.74898 53002.55262 318799.6587 176658.6288 587959.3777 77716.50788 82668.30563 56566.87441 51959.42001 344596.8143 541510.3539 266940.6259 321764.3333 135622.0112 104565.3577 358704.4466 386115.6154 118361.3515 93301.683 338438.3594 463493.384 86053.69217 103372.5701 60817.48568 96466.18295 1495132.355 20377.26185 244200.609 27608.98584 0 439290.0363 0 0 0 83980.86646 26884.39246 55098.70125 77204.17006 77830.45954 360123.7455 192450.8614 97409.12992 113014.7296 1348424.395 23084.44587 37371.04517 102231.966 122931.6581 388344.2679 111217.9237 118041.3293 85061.60684 72333.12491 285001.5762 150544.1034 101555.9676 120462.9248 167663.2538 254386.8839 271497.8923 31574.17148 121425.3923 1758387.959 0 116684.4045 540365.0575 107934.9927 84738.07036 86133.34818 110260.5986 103015.5242 0 135585.1481 49501.73453 134338.5685 250078.4923 121614.5861 1515119.171 142597.7476 0 46345.79619 0 70588.08549 191878.5696 99375.65108 201176.6266 190565.0276 162820.612 134386.3912 185069.3419 85357.84767 57583.57893 167876.3296 137851.8126 407508.9245 91308.42797 707146.0182 140385.6665 62690.9279 58520.28513 121553.9078 257166.845 251883.6801 94013.81558 72078.5446 293405.4827 62759.6882 296116.009 78918.97132 80455.06672 92035.67218 677702.9051 107118.8933 68023.15487 191024.0821 206353.9594 94336.57302 851392.1664 87401.57029 87031.46367 0 0 1054016.914 818103.8596 125801.1412 731.332_19.9 C09521;C09662;C16820;C17526;C17790 Orizabin;Diacetoxyscirpenol;k-Strophanthin-beta;Boivinide A;Corotoxigenin-3-O-beta-D-glucopyranosyl-(1-4)-beta-D-digitalopyranoside;Dehydrocorydaline 2M-H;2M-H;M+Na-2H;M+Na-2H;2M-H Multiple NA;InChIKey=AUGQEEXBDZWUJY-UHFFFAOYNA-N;NA;NA;NA 731.332 19.9 4;4;4;4;4 731.477_195.1 0 0 0 0 0 0 156287.0111 192724.1884 208009.6213 166184.7881 195213.6734 246659.5859 387193.9727 195650.7181 209315.9848 172918.828 156169.07 181175.2358 305253.2597 190955.6018 179292.1536 189888.036 0 388941.6214 0 0 209199.3689 492237.8916 128137.2509 518571.8888 350541.586 171056.6836 0 179608.3418 230323.5494 390125.2731 218371.7418 158241.3881 140525.3081 247144.6021 195160.9312 157976.3519 146271.293 144844.6031 0 0 0 0 0 0 0 0 0 0 434913.8995 149325.4263 0 243850.9237 323744.7235 196775.6909 205710.5003 148808.6671 285036.3012 108484.0097 150549.7312 338416.7588 250222.1061 128042.3625 307118.4883 147086.6817 766291.1585 276878.2659 0 0 179593.4491 377621.2263 249823.0896 128263.1299 213448.2601 114366.2334 315267.2569 120609.3163 384399.6019 201239.5525 269395.07 226701.388 156938.357 159658.429 179457.1729 166739.3376 122435.4167 203154.5049 0 0 0 0 0 0 0 0 0 0 204303.2772 334036.5816 176555.077 128011.6088 354740.3143 573390.6806 637840.4711 218220.7541 146623.3481 91252.63806 187796.1686 233440.9025 290879.6974 176333.4111 159171.5513 299197.8047 224131.6174 190487.5821 0 0 199974.1317 213547.6679 201550.7262 127272.1531 145215.4792 185957.6053 294988.2016 160665.4907 147901.0864 176584.7919 386104.1621 437076.7336 133625.3236 143875.9203 143873.1879 178484.4926 214659.4129 278793.9528 0 0 0 0 0 0 0 0 0 0 248462.595 188563.8652 119592.0456 138485.4059 234755.029 127531.2751 95262.46424 223521.1391 306400.8032 141790.7898 188270.8593 160741.2373 0 175747.6174 415699.2532 233864.6569 359772.6613 0 0 236488.7786 153874.6806 384338.7922 167956.6255 223681.6773 218278.2577 309332.1237 217395.4552 654032.2603 222235.8872 269812.2845 206771.8629 355478.8162 167241.9309 163686.4353 123195.7973 0 0 0 0 0 0 731.477_195.1 C15690 Salinomycin M-H2O-H Unique NA 731.477 195.1 4 731.5538_23.2 0 0 0 0 0 4826634.849 4060773.712 0 253556.5771 704109.0774 3527503.881 0 1212928.115 0 0 2271180.548 0 0 184598.1607 0 606977.8517 961986.6985 1374972.76 754501.8388 0 711592.4231 654639.8867 164341.2675 1123891.327 1386618.232 551332.1813 1666703.42 0 1460003.46 3540702.056 1486309.741 0 1130860.65 2861520.583 0 1395140.528 0 907533.4574 1245597.879 0 0 0 0 0 0 0 0 0 1154776.192 1462146.217 2538050.776 613662.3024 3219125.335 1705545.334 1017893.887 5683155.589 1072250.664 1835477.561 891985.428 676266.1862 1340337.736 260380.8984 4925903.212 1136095.288 1339577.648 423409.9269 697147.1232 3268702.095 1873149.143 1484888.903 238486.9376 1497379.269 865952.0139 2009198.075 1229204.474 1036057.04 807264.2538 2249017.706 1698945.236 4048238.619 944055.1801 2797674.173 2324132.06 1331676.135 1073237.554 1237022.101 464343.5449 752466.666 0 122233.5473 0 0 664361.2915 494730.3005 0 0 1042148.884 891093.5866 3035197.007 967706.2969 317141.5618 1171919.868 552328.1778 5231848.1 178598.2737 3430154.21 540637.2227 467502.8304 465266.679 4173825.263 772891.3529 1782149.614 910140.9096 514987.5097 1242252.573 167091.1493 2527722.276 1288653.344 777295.7411 2015922.809 3468177.587 630412.7905 0 849782.4292 5765639.533 2503156.891 0 0 3681498.634 1248535.094 1041427.815 1282671.618 1997695.283 249736.9407 636778.5274 1062900.57 0 122203.3654 324284.5438 0 0 0 1235621.708 0 0 0 466531.1247 1778891.303 1457737.102 3495014.969 0 2121707.264 0 402334.611 827998.1102 1064144.796 1311189.597 1488551.817 614711.373 4252130.147 0 0 0 0 224523.9571 7200600.47 2671804.527 2612652.277 650248.368 0 0 0 948651.0273 0 948172.6773 947748.454 0 0 4695068.99 1153044.803 1968961.564 0 52722.74862 0 1476584.277 0 731.5538_23.2 - - - - - 731.5538 23.2 4 731.6645_25.5 0 0 0 0 1012801.456 0 476172.631 896642.9135 847633.8949 1852419.285 1448854.431 921884.2153 1674907.574 766302.8692 0 0 487859.2855 1676069.247 0 0 2577065.835 1352832.339 1618390.669 1634028.807 1331359.011 1033273.164 950054.392 1979592.845 1603922.284 1502643.033 2506564.183 1012891.135 0 1669040.957 1205036.11 232498.3123 796724.559 1032835.769 1219949.746 1629704.914 1236700.285 310429.7329 4218415.354 1494261.029 331995.4341 2093206.819 0 0 0 0 0 0 2904565.129 1449150.824 3325516.502 1497716.806 1632246.657 1250306.264 892836.9805 1853960.084 1479533.218 3610543.673 3525664.764 1774417.43 1916758.297 447162.8585 897303.8679 3152279.11 2066641.04 540514.9593 487613.3356 1324240.722 1545337.472 1683899.526 536219.9157 471501.3222 1345222.108 437723.7022 522548.3635 511869.5524 1397844.792 517242.2067 1232049.879 807875.4742 640739.7599 379636.3172 936854.5278 737735.9281 595384.2114 509310.0955 595810.4959 1720117.258 827923.7942 1927658.651 0 0 0 0 0 0 2009337.475 2085732.853 1170444.454 860037.5085 1755141.538 597893.8353 606897.8344 740481.5162 653144.3494 1223915.394 1551487.735 404652.2891 1131576.659 1347946.503 1512816.519 2045613.897 2689420.832 867066.7547 1358387.603 1456200.592 495298.5389 993035.9331 910100.7962 459721.6255 0 1702937.721 3887069.198 2578076.361 1967972.676 0 1720663.452 2076523.314 1232970.638 303165.6209 644464.062 882965.0269 662210.5146 1056542.773 975357.8072 852273.4705 1460947.055 1011663.352 1769562.106 0 0 0 0 0 358105.4907 930893.1106 394140.8724 354700.4991 684492.3901 557550.3635 1180351.57 2638607.285 1289491.744 293409.0222 583140.4888 3192755.129 1589575.296 1105817.08 1232487.732 2467708.358 105273.9783 640284.8658 1103636.12 667206.6362 1086010.436 2279051.52 1089886.976 2878709.239 1677131.061 1358433.772 2358684.749 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2187014.681 2231096.976 2247188.722 2550552.511 3680693.584 3765716.092 2196379.301 2100780.725 772386.5926 667098.242 1691287.966 1697929.545 734.6796_25.5 - - - - - 734.6796 25.5 4 734.9094_201 0 0 0 0 379477.5415 206402.1983 865609.754 0 4345.700558 192066.7723 16942.0174 69257.68055 13733.5071 13010.80037 17686.55909 71356.29786 25888.51154 46382.3214 23376.5675 8811.105489 151980.8446 56131.48129 37192.87479 17556.77942 51386.21972 50657.3623 38892.92703 70706.16934 58701.85694 80717.6564 42662.6883 38822.19403 77485.46592 65933.22964 52431.83795 143573.4589 83369.8363 94128.63287 10515.46321 128140.7488 131618.3521 58375.25501 28161.80859 35518.65548 92233.60358 85101.25708 0 0 0 0 0 0 0 248284.6605 11715.92754 0 331677.8394 21584.92962 0 70298.88218 109238.8625 21776.47423 0 283329.158 92173.57391 147886.329 26074.34928 131673.3397 0 73180.96042 46732.95545 343104.4407 58133.57201 77028.18593 298510.1822 0 130971.0094 213278.7689 0 141087.2377 86247.56965 133936.2388 0 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152026.7827 92914.47918 0 126652.7353 90536.33395 95061.55682 177345.8992 75661.83065 273523.3545 118296.8855 214669.783 0 293526.1253 140222.6322 0 0 109811.6697 105537.0189 162824.6646 0 0 0 0 0 0 0 0 76697.77431 0 0 62414.98678 68795.66483 102129.0139 105687.11 108018.2179 59428.80637 135212.2136 65244.69649 128197.5068 71033.77277 94680.87314 93116.84502 102758.9697 83195.38111 224041.068 155521.4988 77301.42535 288972.3331 73019.86445 163690.5588 236169.753 66998.11863 151020.845 141937.3987 127904.9304 0 207471.4664 73154.27312 0 230963.4537 175740.8387 146970.596 166485.6481 138914.9008 221688.2375 158869.4964 116008.7452 0 0 0 0 0 0 190548.8127 181929.3401 0 0 0 0 0 0 0 99425.79244 0 0 0 0 0 0 0 0 0 0 102610.8042 206701.2561 0 0 0 0 0 66772.99733 0 0 0 0 0 0 0 0 0 0 89465.10816 0 103540.5114 253516.1469 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 89925.86416 0 0 102071.4986 0 0 0 0 0 0 113367.1283 114418.1194 0 0 0 0 0 112338.7974 0 0 111708.4983 0 131865.5076 132689.0344 126808.8291 0 0 0 0 735.4122_201.1 C15715 Myxochromide S2 M-H Unique NA 735.4122 201.1 3 735.463_27.2 2322428.295 0 0 2003819.764 2043340.807 1989239.967 2000842.598 2021759.344 1342419.81 942372.982 1800250.047 2301894.464 1710923.994 3652646.888 3329967.788 2435930.66 2497858.528 1352278.083 2446794.085 2524240.791 2657294.869 1067273.956 2046388.573 3034046.688 1499139.248 2281080.626 2154495.124 2449262.991 1680693.133 1618343.161 2345282.951 2729850.131 1498840.095 1203816.452 967322.0052 1066077.945 3861965.719 1709206.26 2637223.827 2701645.131 2640551.899 1608185.436 1347016.289 1356126.681 2127563.019 735241.5538 0 346288.9475 0 0 0 0 2090572.737 1420314.885 1493250.376 2218467.34 3553401.848 2344656.229 1360495.894 2736230.191 1986300.561 2798519.958 2085403.897 1557113.095 1538327.909 2374698.945 2276203.132 1863548.796 1688353.358 1806379.536 2238724.837 1989630.619 1313894.659 1759729.05 2545197.552 1233860.081 2050224.767 2085342.41 2491627.238 2473096.563 1448877.031 1229841.13 1743011.767 2444183.241 2394150.388 5281588.806 2113751.299 1494974.138 2193096.066 3089984.163 1443606.937 1733740.771 1635932.015 2293793.462 0 0 0 0 0 0 1826278.501 1454096.213 1509451.246 2505120.819 2494106.009 2135186.805 2030435.571 3173825.024 3179874.141 922638.7893 1780424.944 2416724.309 2105556.341 2243005.63 2311459.63 1146404.019 2968142.807 2522643.768 2633953.767 2924819.771 1828629.717 2056802.262 2485619.188 0 3448220.283 2359632.338 2936557.285 1357236.086 3159234.239 1660541.214 1522507.601 2484646.3 2565633.085 2717819.557 1581403.802 1147697.335 2546601.444 2553425.159 2592453.313 1532560.915 1771695.323 1501163.981 0 0 0 0 0 0 2125948.722 2087603.595 1922935.033 1591813.935 2088287.062 2203412.054 2478861.822 1319615.717 2257385.231 3093410.945 2881643.163 2092796.976 697983.0824 1973836.23 1947085.563 2636020.179 2134332.302 2462962.522 467156.4763 1959824.649 2197676.174 1118163.697 1741175.328 2792135.586 2164125.308 2056187.571 3279963.533 1693149.654 2365293.672 2625752.326 576170.0786 476396.8888 3387306.726 4442868.923 663206.5954 1732668.013 1481944.707 996359.8263 2544767.573 0 0 0 1799036.302 735.463_27.2 C15940;C17544 (2S)-Deoxymyxol 2-alpha-L-fucoside;Chikusetsusaponin Ia M+Na-2H;M-H2O-H Multiple NA;InChIKey=DGSOBIYFLJXVQZ-UHFFFAOYNA-N 735.463 27.2 4;4 735.4631_203.1 266860.9893 0 0 7632.953651 29117.60493 0 2463.0407 4562.909654 11587.60229 3291.798305 7533.704323 14503.16702 70215.46628 24072.24218 20036.65134 6741.972373 2331.805318 6859.631681 28068.54467 6903.033978 9399.5917 11173.32633 0 23338.51709 2206.740879 1513.846862 7474.668971 73486.06591 2989.833509 17949.02143 26709.90879 5986.648986 5075.097899 14176.92985 9137.120936 9175.380781 9011.233705 10468.19328 2205.60954 8870.741909 10245.21655 5043.934638 5869.812471 7861.998475 2055.964179 22716.69176 0 0 0 0 0 0 473328.4222 1343.054363 46675.59087 0 0 0 14079.10061 0 0 0 10457.52408 0 0 34823.99547 13042.52329 0 22115.33659 0 129063.6953 16071.70417 0 0 0 32228.40955 23342.01446 0 12588.2152 0 18240.13923 4215.275711 62367.40145 5812.71869 6879.214983 25817.00391 5150.818963 0 3711.2561 8732.810394 0 8146.628682 0 0 0 0 0 0 0 0 0 0 18073.46602 102045.2179 0 0 38525.73846 44870.71008 58186.19751 42251.38906 3004.594456 0 0 4555.083671 45882.27784 0 5756.465735 112369.6041 6523.571292 28582.14358 0 0 5328.293516 0 5171.326104 0 0 9863.779686 83124.83113 0 2566.539104 0 166533.8258 49916.34033 0 6760.185131 0 0 6569.498794 27224.66615 0 0 0 0 0 0 0 0 0 0 79265.64658 7728.11748 0 0 0 0 0 29468.65577 29973.44223 0 0 0 38608.2285 0 174677.7054 16969.18167 11831.99277 0 0 31913.65024 0 22904.65131 0 5055.509128 0 182849.8449 0 137360.8994 17321.73094 46454.2303 0 48753.51628 1319.911312 0 0 0 0 0 0 0 0 735.4631_203.1 C15940;C17544 (2S)-Deoxymyxol 2-alpha-L-fucoside;Chikusetsusaponin Ia M+Na-2H;M-H2O-H Multiple NA;InChIKey=DGSOBIYFLJXVQZ-UHFFFAOYNA-N 735.4631 203.1 4;4 735.5381_239.4 0 876882.969 750312.7521 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1338207.336 1283142.752 2993449.626 1681212.45 935000.3902 1674692.503 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 1707793.213 1665274.575 3018957.63 773128.5061 1210066.964 1048284.734 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 2607775.914 2349741.304 1664294.6 700882.5669 772568.1773 644694.3008 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3654072.419 3272240.196 2246138.509 746315.6417 735.5381_239.4 - - - - - 735.5381 239.4 4 735.6829_25.8 0 0 0 0 468409.7356 1595306.739 376016.8529 1945641.665 260468.7399 545914.395 906272.751 1142159.755 0 2996651.133 1369041.947 0 0 1410836.32 529711.6237 1781976.108 586978.1301 1962121.732 2684487.493 499904.164 788495.7177 1349118.488 665950.4498 1486461.936 455465.4489 1139590.861 1341728.715 134436.036 1426630.184 1051520.038 612284.2263 325155.1206 1585619.374 912603.2495 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951447.6778 1356659.015 0 547714.5329 705363.4486 721989.2617 610804.5866 522734.973 470110.1917 702992.2338 1428539.272 639016.6055 618613.3834 442044.4031 756120.5041 495586.7856 655783.187 643656.5001 592613.6873 732405.1287 615592.9459 475027.1542 620214.4686 623235.6509 626738.9712 598871.5493 562793.6317 572626.5636 639347.9201 676057.061 709720.9375 603216.7489 0 0 0 0 0 0 780570.1088 1877761.98 632708.8454 506153.6173 456281.9904 454375.8635 563389.0722 523956.3161 546947.7534 804654.4507 493051.9185 646278.7926 638796.0752 682044.9832 764350.0021 595227.0432 610735.2759 593312.1458 784122.1704 858061.0854 711531.4796 584453.4309 864248.2017 642846.1076 661509.2921 673616.9983 719011.2735 478309.6448 775025.1896 805044.739 736739.4229 704492.6481 612310.5592 518302.7399 678026.1349 904838.6668 783587.1685 707379.1245 672372.0714 524022.095 654809.5875 535089.5198 0 0 0 0 0 0 639189.7284 512033.7739 599888.7236 699231.3736 563038.5563 641057.3426 755832.8072 839195.0194 772840.3862 513463.0421 1863968.988 582330.4259 660781.6765 475731.8487 563182.5046 535147.241 686555.5574 552191.6585 602346.681 711693.5889 628485.2312 662998.4816 740111.7862 665507.5175 669738.9808 1044711.521 704372.3431 643932.905 490502.1912 1051281.914 967695.7304 545950.4899 588937.8116 702061.1202 642218.8358 575337.6301 589587.5915 544589.9455 660892.5013 685406.1373 522237.3927 630454.6927 1595554.007 0 0 0 0 0 688436.1833 666084.529 695352.7881 804299.0079 655613.115 709067.0877 836188.8903 798967.4404 561228.2139 533509.6637 478068.255 705039.2231 674031.2573 684048.1417 708050.7509 627745.0655 623905.0444 764828.175 574272.1362 525512.0971 598410.8888 750031.1903 1578919.542 646275.6554 591841.536 635209.6908 624606.8726 640455.5224 617656.6627 549292.8269 731895.8904 505698.4843 635639.6629 691452.8811 695818.9502 612597.813 736934.2755 664114.7571 582227.912 0 0 0 417112.6053 738.6749_25.5 - - - - - 738.6749 25.5 4 738.8097_26.4 0 0 0 0 313086.3146 323538.7777 1886723.766 431874.1942 2513563.775 1496271.992 520514.656 371773.6102 2035662.085 386367.086 549016.1152 656184.2953 931425.4412 746025.2321 576442.2838 484773.6552 574334.8697 452256.7995 441571.6661 313654.8243 294976.8847 2542140.776 616994.2493 443408.423 390436.4413 2202282.481 2118461.401 405078.6958 471471.7368 414291.402 2541950.841 1977185.445 645186.201 228136.2016 141593.873 991185.0057 255092.713 1591743.635 689288.2226 1383671.242 294820.6201 310028.3626 0 0 0 0 0 0 1430605.4 1153770.856 489952.73 502793.3956 564744.3628 1144484.529 923043.9564 1224291.836 337362.1454 981834.9936 1052683.032 6549638.144 1607131.982 244498.8736 372578.9621 481925.1978 608685.7658 1483815.588 1044683.961 896734.025 722385.0939 0 0 273188.5053 257707.3268 741182.4936 1818202.37 892642.604 0 742911.0212 289697.2315 0 1289488.117 1137539.749 195948.7181 2318844.183 2594973.331 1583015.158 317292.3335 356999.3961 400904.9773 325549.7635 0 0 0 0 0 0 5037674.561 0 397007.2873 953075.5697 215305.8262 2106365.089 262795.1201 0 567621.6937 290077.3 473967.8463 864717.3996 175258.1905 606485.3967 1082254.996 331597.4625 402543.1174 515769.2133 81752.53987 288547.3009 318465.6197 0 1741912.679 1293070.367 655573.4515 646332.2894 0 347735.3206 386484.8997 575987.6323 497322.6041 784240.3466 1038922.193 0 952893.7104 1374012.331 270837.9813 748349.6123 1797501.28 0 3109038.568 1195904.13 0 0 0 0 0 0 210781.6071 754916.4686 288145.8565 568720.3892 1790953.782 1828389.378 2182251.423 2435893.367 0 312143.6086 747557.8918 3361688.078 1888658.066 814229.7506 202035.6963 285934.4109 218905.1879 425120.6253 816870.2371 1220799.785 4252929.714 1614247.896 601285.5398 962939.1089 415390.2645 527306.3987 346856.8508 789176.0418 441510.4608 369394.9128 0 426849.6972 482333.2037 183672.205 735063.7335 284522.2789 1347042.248 608001.4046 1718600.614 0 0 0 538140.1045 738.8097_26.4 - - - - - 738.8097 26.4 4 739.2086_43.5 0 0 0 0 0 0 0 0 1496632.416 348138.7592 0 0 0 0 0 579640.0375 0 0 0 732645.0923 0 679154.0328 769662.3308 0 0 0 624904.9018 0 0 0 1922228.463 0 288944.5712 0 289119.8552 482529.8005 1169310.902 485968.9501 1097183.119 0 3826699.475 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1181507.413 0 0 0 435913.6786 1923369.29 921652.0263 0 1273441.278 0 835310.9684 483272.7862 0 264805.3259 0 0 0 0 960004.5761 551537.8408 0 0 1366419.078 0 0 0 1194176.652 0 0 4345469.88 1639482.965 900743.9831 1814800.073 0 0 0 0 0 0 0 0 0 0 0 0 703741.1281 0 2085336.961 2546338.841 3707801.089 670705.5566 0 138300.203 0 0 620747.363 0 578789.99 822921.6779 0 0 3642244.638 0 0 0 2901550.866 116034.6428 0 108233.0435 378770.6363 438003.1557 2364519.684 0 675837.6485 621184.7489 1026947.254 1095803.136 0 1782639.731 0 1003675.125 26594.15757 1339140.845 0 0 0 0 0 0 0 0 0 0 0 0 488247.9446 0 0 1850043.23 0 476805.7855 0 977570.8238 0 447611.8108 0 327490.0202 426922.6061 0 620307.6867 0 0 834783.5669 0 1450142.578 1224079.788 0 0 0 0 2986700.744 3630730.149 0 723270.7914 631635.867 564905.4812 740722.7452 826803.1625 0 0 0 0 0 0 739.2086_43.5 C10178 Robinin M-H Unique NA 739.2086 43.5 3 739.5008_252.7 0 0 886220.0203 1537215.202 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 1574058.111 865636.7057 0 0 1461858.774 1074939.763 155989.908 0 0 0 0 0 0 0 0 0 0 0 0 0 678890.3792 0 0 0 0 0 728709.0172 696662.9109 0 0 0 560079.187 0 489831.1178 0 0 0 0 0 0 0 565705.6187 492611.4603 0 0 524386.7204 746274.7244 673380.8733 1214916.444 1722980.563 795459.0878 0 1523197.882 1416882.231 0 0 0 0 499473.1058 0 708535.8991 0 513477.0978 587963.5899 480465.3406 583073.8853 0 555964.6372 562628.9523 626286.5574 447582.1784 621149.6647 538338.0772 703977.6837 1148731.716 1007556.35 704718.0574 623315.0611 583030.544 512246.6345 661153.8924 707568.1029 0 0 832262.5952 873563.2507 595980.7718 732438.6079 715799.1334 810477.8932 1089168.432 809102.4033 840384.7963 754682.4416 1052636.983 1064375.322 0 1959332.48 1512000.595 0 1692359.228 2017981.77 0 0 0 0 602295.7129 491304.757 403107.3954 386989.715 619334.9804 801759.7608 731008.7147 570667.832 0 0 680763.5734 1251325.495 585736.9729 856614.1109 468503.16 919820.0375 1048791.309 504876.6598 608207.5479 627377.7242 877920.6524 784140.2953 778676.2494 0 559770.6598 1243211.091 937439.1392 763600.197 675050.7153 960778.3742 717414.9862 961950.0466 0 1044577.872 1354110.743 2016453.067 1609453.49 1159586.198 0 739.5008_252.7 C15937 (3R2S)-Myxol 2-(24-di-O-methyl-alpha-L-fucoside) M-H2O-H Unique NA 739.5008 252.7 4 739.6943_26 0 0 0 0 2179158.188 3202066.447 403618.5529 0 1623385.214 495926.7627 1419554.106 907601.2354 0 1075504.067 0 2913702.342 0 965304.177 2265557.589 1135311.193 1507328.279 756551.7866 152697.4359 1565357.173 922717.2018 0 303222.1186 418032.4135 0 1404163.81 1522204.759 728010.9091 0 1138060.598 2059125.973 0 180488.7085 2146286.924 484537.7735 476053.059 3382599.503 852973.3664 883197.0509 699168.8244 0 2529266.787 0 0 0 0 976830.3482 0 1977468.71 1673823.617 1058975.469 3034790.345 2484500.545 622823.5349 2948362.081 1410389.604 631403.7246 2590112.937 2027277.22 848749.6367 702284.3807 660870.7497 486586.7611 2119647.801 1053943.379 797708.7988 857764.3831 1925296.513 987842.3927 3761178.389 472683.3652 1275960.888 439738.6774 402608.6418 569365.3527 1637127.533 856915.5238 674256.0028 544439.4829 863927.6818 610348.508 833438.8817 1190698.597 1166571.405 589368.8665 1176021.615 732704.2563 663117.4456 1193256.965 451185.2786 897797.5597 3961322.506 0 0 2448108.459 1600849.615 357493.04 396391.5717 580691.2469 416610.98 239065.6183 514952.6186 1183169.349 454505.62 899102.8267 1333283.332 1684762.392 2591712.667 353517.9772 1542783.263 2182451.539 733717.7276 632945.8534 750489.7597 1928261.773 430609.0609 717509.7222 2459312.148 2047819.519 874442.3712 2313551.769 2036729.393 442261.3211 554086.9816 0 0 1537465.135 1175379.725 3819746.455 1096869.868 2226435.395 352169.2343 2166466.873 1534596.549 418671.3806 664943.9547 1213818.707 1758986.404 57034.35215 0 0 0 336855.7202 0 984027.658 1135619.365 838553.925 547245.1579 490784.0169 530861.8196 1149977.291 477218.6619 600511.057 1786516.63 4170470.755 925654.0364 1644364.983 657919.8457 2094780.352 1886190.667 1560812.822 1010614.78 1307732.799 1116084.976 469815.0624 938323.2997 0 1699002.434 710898.5044 2100798.078 0 871143.02 730834.0893 759610.7029 5712319.45 1307063.799 970776.5489 1033971.062 505094.8875 1326900.568 762745.3871 1859518.232 592355.8044 1255866.481 0 0 647834.9271 739.6943_26 - - - - - 739.6943 26 4 740.2102_43.4 0 0 0 0 0 0 0 0 439606.4348 61474.46165 0 0 0 0 0 212855.4993 0 0 0 0 0 209307.3059 0 0 0 0 125366.1825 0 0 0 586633.7593 0 223352.5431 0 61500.09738 86142.13102 279307.479 96947.50111 308302.005 0 1305897.858 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 651761.8316 0 0 0 54809.5479 887819.2539 462424.4204 0 450855.9418 0 291779.6152 118886.431 0 35174.25885 0 0 0 0 285269.6697 96595.01263 0 0 473316.7236 0 0 0 425443.7632 0 0 1758758.691 555480.9782 252578.0607 609416.509 0 0 0 0 0 0 0 1992763.078 0 0 0 0 197947.0791 0 668533.5163 808048.8045 1157138.609 226571.679 0 87111.42543 0 0 192808.228 0 199721.6977 270537.4056 0 0 1087102.721 0 0 0 902765.9685 0 0 59083.11505 125082.0713 150255.2187 731576.331 0 229442.3205 221955.1647 289688.2007 332681.7321 0 587981.8525 0 333900.8457 255581.7665 430288.9471 0 0 0 0 0 0 0 0 0 0 0 0 107293.8354 0 0 671881.6468 0 102541.1524 0 332902.0496 0 120372.0763 0 0 112567.161 0 0 0 0 230113.916 0 537077.7372 442180.7024 0 0 0 0 1297096.96 1589686.641 0 214677.6328 183704.3224 144576.247 217914.8251 248041.2551 0 0 0 0 0 0 740.2102_43.4 C12645 Pelargonidin 3-O-rutinoside 5-O-beta-D-glucoside;Pelargonidin 3-rutinoside-5-glucopyranoside M-H Unique NA 740.2102 43.4 3 740.4479_30 0 0 0 0 452899.1671 0 5428648.23 642697.533 0 0 845560.2857 896184.976 1029324.713 0 888780.326 0 734889.3693 393681.1111 0 406323.3085 0 0 706198.7435 1154511.26 769787.3783 0 759965.8602 991318.737 997044.0739 915127.8519 906724.1395 498848.2507 1115011.796 902554.19 1590692.725 273296.1382 967617.4246 0 0 617594.3682 1128888.91 0 1185917.401 5079397.443 0 0 0 0 0 0 0 0 1804146.738 0 1801490.491 1875302.934 1280454.38 0 1735876.275 1483062.579 2005509.322 2269261.186 1290741.94 0 0 880069.6186 0 0 0 0 0 0 1097198.754 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 1600785.078 0 0 1028061.121 0 816853.5401 385126.645 0 1534888.117 0 0 0 0 0 0 0 0 0 602387.1829 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 94728.88996 0 79093.50179 0 0 0 0 0 0 0 0 0 0 0 523448.7642 0 0 0 0 0 0 613009.8992 0 0 0 0 0 0 0 0 0 0 346486.7903 0 0 0 0 0 360038.9408 0 4137981.693 409593.98 0 0 0 0 0 0 0 0 0 0 0 0 0 0 740.4479_30 - - - - - 740.4479 30 4 740.4558_27.4 1565392.891 0 0 0 818686.4986 500340.8639 5137849.381 1698025.896 1073319.969 3018345.813 1654459.546 490605.782 854914.2935 1519440.548 1155965.99 2365914.751 1018945.021 1561886.131 3650359.897 2140758.291 2013747.479 1331835.194 175573.9935 1363102.301 850758.6683 1990929.762 1085318.856 983736.5703 1541776.883 1283709.333 1588046.887 1188983.167 598770.3155 2894888.109 2920220.629 1125310.73 1500351.096 833226.6727 896037.468 726497.1059 2222323.573 4338932.378 1288984.823 2327776.025 2320856.855 1792546.206 0 0 0 0 0 0 173114.0373 110584.2621 321751.4277 854849.1181 1517859.237 1579173.798 1583078.104 617370.9307 1337469.236 1752335.921 3201016.774 2893393.358 3510607.879 2141025.955 1433955.299 1829332.37 1345396.681 1614199.173 858363.329 1748269.531 2419931.856 725591.3264 1434793.016 869045.3712 2865641.632 685896.1538 1215855.871 334730.7871 1845103.279 1518403.438 897615.9185 1491504.545 2067545.817 1464350.347 1579500.067 3432385.719 2899237.219 2521678.949 911910.85 2335332.971 3884408.812 279431.4095 0 0 0 0 2499107.416 0 360596.7008 448493.0655 543295.6689 1470365.596 855668.8247 2166513.215 3623078.227 4862603.057 2673466.319 1032747.584 2056564.364 591040.3043 3309414.791 1137466.645 1961702.904 1613466.093 3471692.926 1221781.549 1524615.914 1062229.811 463605.3061 463712.557 2729260.658 2750980.6 1520470.405 1566328.994 1668589.786 1543281.495 949342.3508 533687.5576 1992745.827 1331977.6 1253487.924 1047591.37 1189012.148 1656243.834 2242613.615 1243687.546 2958097.459 1234634.654 2612555 515335.882 281967.2391 0 0 0 668567.2015 618783.293 1003509.179 647785.2207 1674174.99 1059987.403 735151.1522 768856.9014 714737.2525 1179193.293 1656311.321 1326332.725 1646415.019 1152441.737 3556020.882 2064907.261 963905.5667 3890910.821 2812428.386 1939295.809 1193434.221 675834.8975 663728.2054 1312955.519 1455684.324 2955671.871 888405.1709 1436832.23 841465.6402 5574726.908 809292.1868 716894.3341 4288907.932 1232872.832 744363.0141 922046.1886 2022420.876 2558374.114 3696724.925 736735.4871 1216189.243 1212212.698 621703.5081 0 3239430.598 740.4558_27.4 - - - - - 740.4558 27.4 4 740.6263_25.3 0 0 454809.8409 967308.2274 1752031.029 1303936.766 0 0 0 2860467.086 0 0 0 0 2839582.081 0 0 0 0 0 0 0 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1420103.405 304675.579 415339.4591 173255.6834 380130.2484 293026.4389 429048.0534 612166.2049 515497.3866 326614.4798 285277.3333 486491.2156 247243.6823 1142554.261 211987.2635 428235.3227 284699.5703 487788.366 364795.1198 2543051.002 350734.074 348963.7695 412162.5672 233671.3478 411546.7158 251768.1514 345731.0862 411689.9495 468463.6148 327131.8916 353891.117 144364.3139 514764.0514 1297558.368 585246.8474 885482.4437 518507.7939 1000680.03 968032.3246 215552.2729 242130.6473 294243.0068 260517.7142 361934.9403 321521.1947 301651.1434 396193.3318 342441.4508 366479.8511 343885.6643 305957.1289 203905.5151 340226.1824 1761731.101 182057.6668 508713.5549 496892.8129 324269.0774 261189.4189 262705.3584 884381.5898 301606.0724 388300.0751 315467.6139 290524.3994 119287.6903 236391.1103 433144.3576 339949.9402 774859.079 436047.3236 341818.6943 386557.8109 400003.5353 149289.0445 1593744.357 478371.0174 252099.1128 1494448.865 1102240.951 1276764.215 539188.8825 752.4349_30.9 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1337074.675 2485503.018 533113.8777 1699905.899 1455584.751 392369.5767 1489046.156 761689.6036 441631.181 649280.2637 565901.6595 746808.4046 512009.1697 508477.0656 0 671307.9206 752.6527_26.6 C12132 Anemone blue anthocyanin 3 M-2H Unique NA 752.6527 26.6 4 752.7421_26.4 1101272.429 0 725517.5096 517569.002 1774403.557 2295173.678 2507115.817 1150051.057 1610166.504 2056016.891 1450078.724 1167684.573 800981.667 1835625.121 1434831.618 928820.8367 686339.2252 1343605.561 1172134.387 1784481.248 1200219.397 2103094.847 2121351.585 1876809.827 1614410.531 1613565.568 1778950.403 1366916.123 1353837.592 1908272.084 2061541.875 1632659.128 1253242.051 1877479.611 1621577.902 1529738.066 1413333.087 2161482.285 1819598.826 1603398.334 1685450.924 1408024.309 1282021.917 2213924.047 1743167.275 1666077.337 436573.9994 331784.576 0 0 1198435.726 427581.7604 1863291.225 1885294.996 1825709.318 1698741.834 1461825.746 1883078.98 1483774.444 2042681.961 1925573.051 1901094.839 1740009.805 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3528710.167 470381.4051 728819.9739 426988.4241 475878.5607 867275.987 619856.0737 459175.2465 471606.6497 926620.457 448540.9205 372809.3536 544851.2108 539675.97 0 0 0 0 0 1354820.194 928244.7358 780627.8594 443947.2233 688417.1018 327242.7995 458906.412 423325.4366 1021854.114 390728.4155 570451.6721 1260496.119 436544.3888 422802.2938 2384491.197 534481.7108 393296.0684 356264.9535 616624.1294 375897.5057 443502.5691 1005682.326 1031313.56 436833.7943 404862.6083 1294369.705 1403573.443 465248.7844 358843.3251 815684.3089 0 299205.7308 331787.884 1116047.144 488472.4547 286381.9884 432390.3648 1438624.706 1308223.137 362466.5994 436932.6832 645182.9579 594408.7106 0 2002019.482 0 0 179695.3395 824393.979 1088072.969 876497.6503 1647795.472 772599.7993 890706.7419 723083.7489 388927.1341 278770.4972 396066.4814 314741.4384 331098.8412 917848.4344 250598.6771 465995.0503 247786.7073 874701.8874 464015.0817 416654.7885 390646.1716 948205.1479 1037358.772 1052017.856 1417048.191 883271.4999 738788.1764 747497.9666 1259131.447 1364319.062 1196583.085 557727.5545 4992175.209 359004.8741 664245.7238 324263.4818 450742.8818 690938.7183 367538.8756 641693.9586 717574.0879 657577.7358 492460.1348 0 611073.4003 774.7974_26.8 - - - - - 774.7974 26.8 4 775.5042_193.6 0 0 0 0 0 0 235965.806 355370.1974 415289.3115 300715.2242 380506.8729 472305.6871 715166.9396 389282.4032 396939.6843 327435.2115 295812.23 365800.9618 548991.1165 383300.8322 351543.7325 337611.5607 0 685193.0493 197623.3472 0 388519.1578 967619.6936 226791.7602 1388403.121 650619.4666 345835.517 0 354637.9221 533804.5297 823681.9028 412752.8387 273509.4422 265126.0286 470795.0653 380495.0992 303238.8994 240590.3257 289469.5124 0 0 0 0 0 0 0 0 0 0 790436.3783 297422.1103 0 387498.5055 617378.067 345118.0977 386689.7977 305217.3836 503429.5971 110974.0193 291140.2023 645840.9747 431946.5267 320580.7707 521235.0757 210394.5949 1352609.326 489748.5281 0 0 347510.7394 662461.7222 511763.923 250025.3963 394474.5114 234504.9035 468859.1429 280829.4358 815831.8627 428672.548 489814.9761 412111.5522 0 294426.5434 288749.1058 0 205744.7828 415698.1969 0 0 0 0 0 0 0 0 0 0 399530.8678 582978.8267 277910.019 234920.9806 604563.4904 1202421.897 1275760.927 435337.6897 313559.8031 0 312912.4607 425087.2396 565553.5412 323109.3962 272903.2643 681133.6958 414535.6313 386158.116 0 0 381502.7125 347182.4901 398436.955 234901.4201 243646.0793 366016.6864 501394.6697 307473.5292 263776.6214 334811.7535 713511.1527 862526.8774 267669.3492 293256.3534 282896.2906 338992.1686 445850.1769 549703.6158 0 0 0 0 0 0 0 0 0 0 451817.4336 0 0 178797.0974 431727.4347 94100.88004 273435.4616 866992.2363 609067.6196 319149.4461 330759.4469 308888.3815 0 296651.8166 760461.0887 439500.8078 616144.1473 0 0 432392.7861 0 667036.2366 341553.5884 423533.037 391696.6186 573070.3514 328843.6194 1250176.963 589509.3713 0 389549.3934 547038.1046 317192.6765 236288.498 135172.8202 0 0 0 0 0 0 775.5042_193.6 C11314 Oligomycin D;Rutamycin M-H Unique NA 775.5042 193.6 3 775.5658_32.2 312201.1718 193898.1924 17492.81586 15809.41172 1201916.848 590827.9936 547519.9604 380067.1105 526002.2651 288010.3306 363600.3022 284532.2396 981583.9641 699220.2346 729106.7281 382391.9079 344159.5472 426109.8324 384311.029 241111.0689 385670.7016 360189.6552 642570.9201 296659.6961 231248.7217 0 468133.2245 400420.721 0 381468.5984 371304.6076 246164.6536 296783.1188 327655.9818 397193.8592 511183.79 406549.3642 476379.949 337901.58 202431.0483 464941.4336 398296.2327 177591.9009 380076.8899 171707.9111 0 14156.35741 23009.90989 11718.25406 0 0 0 602065.754 335393.0707 353521.8967 0 0 473233.8288 397420.7756 132418.1136 261194.6459 0 274512.8973 366396.2563 876421.0219 561679.0849 0 465827.086 0 597797.1317 515580.7707 233478.917 0 0 355615.5989 380186.0959 380713.0771 559648.6354 238445.3777 433773.1195 387187.6846 0 447434.2081 552487.0436 581110.767 652855.0615 355083.565 669112.1312 320420.1433 313642.7463 0 460992.3706 246300.5037 0 0 0 0 32357.22141 494758.5514 46532.75321 190844.7898 0 607936.6572 417911.0329 607997.5211 452181.7648 592679.4201 498659.1807 418818.5115 0 608834.6168 0 278199.4168 279580.9709 329442.8263 0 0 337008.1291 348017.0046 182417.8728 0 0 359448.7548 417585.3675 0 499634.8789 447188.1804 1076424.382 80683.05533 260679.5407 207432.5245 258444.3048 568023.3176 322646.6882 526745.8755 355940.8566 541014.8667 337508.8865 1000987.985 305164.1669 0 0 127928.6262 61336.53945 37816.80447 118128.4615 172062.7283 84786.99866 241908.9893 284552.8298 0 594832.562 0 174347.5166 0 0 0 203085.4493 412887.9027 0 0 0 412677.8154 0 253902.1826 438511.8388 303762.0282 0 0 435113.6583 526562.6634 189599.5395 726338.7513 247768.4456 1007554.986 662030.9798 402687.3487 643326.1325 0 188524.1682 620210.6888 741751.6997 612539.8481 241105.4229 263868.0684 0 0 28360.86253 33110.81714 275777.2621 508609.9217 775.5658_32.2 - - - - - 775.5658 32.2 4 775.5703_235.6 9323110.972 14319899.77 9559262.415 10246315.75 0 0 1538501.156 1286268.894 1230807.471 883651.5409 676054.884 961616.003 1703830.492 1300957.466 1456690.177 734676.9914 1083146.729 1219810.595 1177605.476 1321633.524 1065090.968 1076618.17 1261315.473 959482.3524 593188.9714 896502.1549 1406069.831 891140.1286 0 769893.8894 1073041.046 1221056.939 1371339.579 1223097.286 1231269.648 952588.8086 1238079.949 1629434.92 1785232.121 1484970.08 1176634.014 1100646.78 955060.4587 1144627.882 633176.7396 0 43288615.79 29202137.88 18159348 6262603.429 12433733.62 12399248.46 0 597059.7162 625064.0717 1709719.979 1043018.827 1006797.812 1010986.504 556091.2699 792422.2583 864424.6369 887949.1988 1104993.363 2259876.104 1468075.411 0 2137529.681 1949441.511 2177346.775 1414463.968 1264759.612 0 0 1842590.177 1291531.107 865007.1936 1230623.769 1007171.834 1004163.781 1291273.879 1351185.825 1183667.444 1866332.272 1392825.394 1776148.021 1536288.878 1991119.187 1479639.037 908772.688 1337275.389 965455.344 653976.3123 0 42278673.87 36429624.82 14336146.99 11722052.15 20775204.46 15555916.69 265393.1439 0 479961.9351 471092.9244 834338.9379 1447492.516 903224.9999 1446531.784 1001378.177 1791297.59 927579.2598 517560.6153 712150.0908 781794.3151 789151.9645 2571148.085 935616.8976 796890.5563 902602.0907 993057.3136 0 0 1242902.835 1492194.315 711945.66 1368725.216 757570.345 840335.3694 803123.6809 1004247.654 1126616.115 864697.6949 1705254.692 983473.5705 1034087.888 784496.587 1438124.992 896877.7167 1001680.635 1044106.706 0 0 35333382.41 33616918.94 23308967.89 18211892.42 21603269.44 21417851.28 0 0 0 0 0 0 336355.1937 0 0 0 0 0 0 0 0 0 0 0 187299.3146 0 0 265421.4363 0 12864.6022 514444.656 131484.7817 0 329952.0469 74835.54943 442649.9714 276383.7934 550754.7513 811505.4015 703360.6035 729589.6837 327904.3703 79530.90196 0 0 19067707.42 25079193.09 25078992.19 23068814.02 775.5703_235.6 - - - - - 775.5703 235.6 4 775.5752_277.3 3096439.279 1598441.946 0 0 0 0 2628848.63 3451824.89 3517364.555 3042266.658 3045545.285 2801235.653 3618015.165 2243761.254 3307786.346 2826513.885 3285366.415 3616737.547 3217074.224 3629671.803 3097808.807 2263749.55 4591935.45 3650140.246 584922.0154 0 3021900.424 2508630.446 0 2235792.478 3907680.066 3428216.476 3368205.236 3001597.576 2609047.321 1837519.284 2796930.969 3515676.514 3871552.573 3146561.948 3236431.436 2548860.186 2165513.144 2137529.925 536950.5001 927556.0009 4722968.628 2274815.908 3427179.723 406729.1845 646482.6719 1017167.657 0 413606.0723 1758067.35 1661440.869 2235515.917 2460253.162 2766315.789 2359577.876 2936448.174 1717756.586 2487158.482 2801798.066 3031673.044 4441048.884 6044987.212 4296500.097 3498305.827 3551363.519 3770560.606 4161452.566 1348274.188 1382774.946 3283557.001 3490918.636 3068137.465 3855792.678 2792805.863 2548222.169 4156059.996 2819810.616 2472510.739 3767913.412 2308163.97 3835715.78 2560994.738 2133242.184 3912054.144 2745603.827 3412491.534 3330279.689 1337284.863 0 533190.2208 700045.3514 995900.054 672588.9932 328320.0506 3004569.181 264636.2216 0 2178746.422 2754185.094 3324033.612 1725215.264 3278106.491 3984491.939 3067495.583 3830874.815 2857589.18 2831527.235 2376962.569 2887415.775 2439672.388 4517624.212 3345679.322 2815377.306 3445084.279 2185930.354 1044826.908 1149797.394 3456363.09 3476920.076 2389815.579 3278460.732 3481142.211 3099383.078 3464025.461 3779649.223 3041482.736 3581787.929 3043108.635 3257264.705 2962952.603 2555425.349 2795541.038 3551355.636 5124848.818 4001112.201 819399.2159 887003.8616 666101.9182 1507526.267 1221357.118 602967.2676 720703.3198 361636.9258 0 341008.3331 1782205.127 2681114.342 2528651.941 2966308.193 3356436.752 2905314.657 3007861.498 2725906.897 3534480.572 3353462.725 2456640.529 2481906.584 2634720.478 2935283.846 3291681.788 3291013.24 3400318.495 871824.9097 902746.9488 3992328.328 3047766.393 2552596.769 3328768.313 3853158.556 2730914.762 4128919.126 3073989.349 3805615.33 4033815.96 3432192.709 4784428.876 3723461.57 3059122.933 5304935.461 3770053.972 1067611.761 1272613.94 779326.5493 371068.5191 1252369.256 958605.4954 775.5752_277.3 - - - - - 775.5752 277.3 4 775.5966_207 0 0 330477.8117 214644.0079 788867.9578 980842.5822 975753.5021 0 0 0 0 0 166860.2812 0 0 192752.4122 132770.6604 0 0 194925.0476 0 0 197979.1192 208258.2354 0 0 0 249253.2558 0 0 0 177290.98 364330.0371 241338.8886 150780.6411 148280.6406 210893.4874 0 309306.8646 180353.5141 395176.7389 244636.2942 0 228540.323 252060.7272 0 0 0 0 327036.8876 0 488259.2469 432788.1215 815324.9454 993230.7334 920491.2942 0 0 117249.8568 0 0 0 0 0 179190.0635 287559.7236 0 0 0 0 0 0 97702.20175 0 196540.0418 0 188158.9478 571936.0703 496457.9678 0 319451.7796 0 370115.033 235477.5104 223781.2604 181889.3471 0 167733.4808 240378.3443 0 0 70726.79604 0 0 0 0 0 0 554665.2621 365468.9806 469581.288 618659.648 675990.4676 918915.1075 610601.4596 479326.0832 223448.3665 0 0 0 247897.7526 133671.526 0 0 128922.6301 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259730.239 0 37507.12358 0 17563.18122 295003.383 0 0 0 0 0 0 0 0 0 0 0 406605.9468 473335.0976 734643.0896 587184.6012 710732.1662 463044.1067 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 91515.07952 0 0 0 0 0 0 0 0 0 0 0 112699.0842 0 0 0 0 0 0 0 0 0 775.5966_207 C01967 Ubiquinone-9;Ubiquinone-45;Coenzyme Q(9) M-H2O-H Unique InChIKey=UUGXJSBPSRROMU-WJNLUYJISA-N 775.5966 207 4 775.6108_282.7 3352799.122 6839600.677 3719601.958 1647818.313 1756736.785 1685283.766 3189406.836 1159110.252 1370472.827 1122447.52 1746913.745 1364678.257 1806558.363 1464090.432 1026168.758 1046579.537 1249107.895 1185632.915 2471281.84 780330.3509 911073.2241 1383369.247 1360979.395 1068732.116 1164222.737 1575858.162 1407755.609 785241.2988 1474052.547 812833.9705 1189316.34 679286.4341 887217.7211 1593836.765 947717.6598 1004204.28 1895088.354 1448775.273 1484818.24 922803.8688 2177435.694 1813205.967 966203.9665 1661323.634 1201330.853 1512182.788 0 2002633.938 3719328.096 2292275.828 3143815.337 2898552.927 1831526.345 1571093.545 3260303.164 3605050.126 1903002.199 409271.1497 0 761812.7308 2017893.278 1584112.429 1374689.238 2143742.768 2986336.897 1636648.694 0 1880360.514 2033586.8 1549188.69 840173.9198 1855160.014 533596.7625 866394.1841 2882197.583 932405.7906 1290167.148 2368772.292 1293518.781 1097895.325 787464.5596 2461521.524 2345254.019 462000.8112 755470.1869 1525196.864 3254372.629 1370425.972 1329613.583 1476532.371 1427357.569 1929686.187 1351463.304 2834969.566 0 585202.3748 2778554.049 1786559.198 2064380.304 3278471.965 1842506.155 1664792.11 2012312.577 1553516.54 1487819.808 1945567.643 2381591.719 1399175.172 1408069.976 4497783.958 875771.6245 1846004.005 1424916.813 924823.2272 2330196.069 793085.1651 838808.5894 1819761.993 783715.2456 858839.0193 1645074.243 1232109.264 899211.7634 1847502.914 1666161.35 1298306.705 1468330.09 1892431.373 1096738.936 1010029 1627312.432 1930215.647 5045108.692 1612340.63 2884938.394 1009271.324 2486615.366 2012535.303 2040348.094 1028426.105 3157683.584 1917570.603 3207997.132 0 1239287.349 1208770.012 1151729.514 3202429.792 1223715.476 2558866.679 1594069.63 2220335.445 1200818.764 1572939.97 3617977.27 552153.4943 1325956.144 1726855.763 1310703.296 2006027.588 2987484.023 2554222.991 1832900.761 1443163.791 3001066.956 1226440.538 1355112.187 536761.4586 2576144.418 1621625.676 291389.0379 438654.3442 973044.3425 1491803.862 1751403.811 1361640.112 1054835.964 2000598.652 2473355.804 1232019.744 2032217.03 1472671.386 1601147.619 650276.255 1748318.559 2773099.238 2713240.126 1172350.669 2665486.026 3649428.264 3680802.82 775.6108_282.7 - - - - - 775.6108 282.7 4 775.6777_68.1 940224.8478 750536.9329 752673.2043 315126.8101 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1573232.556 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1035502.993 1312616.982 649614.1588 588703.1654 1975280.117 1065300.666 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 1307023.212 569884.7228 1032255.569 680516.0975 802112.0584 323462.5111 551098.8891 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 581628.3056 472042.0588 459843.4514 535688.5716 1064671.616 1263454.659 148984.5838 1123804.639 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 347765.8771 355061.0108 1328195.689 475201.1672 775.6777_68.1 C01829 Thyroxine;Levothyroxin;L-Thyroxine;O-(4-Hydroxy-35-diidophenyl)-35-diiodo-L-tyrosine;3535-Tetraiodo-L-thyronine;T4 M-H Unique InChIKey=XUIIKFGFIJCVMT-LBPRGKRZSA-N 775.6777 68.1 1 776.4488_35.5 0 0 0 0 0 347545.8748 510469.6063 198337.2153 176417.044 248055.6752 0 284067.7291 164986.908 183022.4635 141381.1992 208115.0336 580635.0171 172103.9426 245590.0371 0 221336.7854 284224.3591 82943.93863 130147.3321 925665.1576 189190.0894 168863.1787 211751.5449 255288.5775 0 114903.6736 283362.2523 393809.1675 380475.3996 128285.1045 252825.9885 0 0 153888.6477 158132.5816 247860.8506 245037.6597 278631.8989 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989624.9682 828508.9506 809982.1793 0 0 0 0 0 1404293.309 1004753.011 902687.9628 1702640.85 1262474.642 931620.4131 1245724.912 816583.2633 1395304.817 844113.1375 700714.4135 502076.3007 1061761.166 1452966.759 1279447.195 888698.4753 1038460.611 888860.8425 543077.4693 491635.5726 649924.5765 816599.6728 1061551.297 587878.7209 692362.8674 409666.0543 394612.5436 854945.1015 625879.5511 1149968.002 716261.935 1103562.511 950103.4988 1253402.807 1061791.394 1321508.068 1045914.819 1307229.256 1390243.797 688791.653 0 0 0 360137.154 782.612_24.5 - - - - - 782.612 24.5 4 782.8284_27.3 2167138.65 0 653734.6914 0 502299.6733 495524.3182 412342.8621 338752.9772 511490.5013 306555.1433 3116537.576 766899.1624 1605356.062 177120.4722 2001951.138 941702.533 489263.8008 324826.0938 170010.176 407582.8017 2691715.385 2877777.972 1506170.58 457512.7433 405167.6111 1263922.053 546578.8258 1860879.665 1884432.856 667878.8911 1146850.83 346502.655 234197.4236 287778.6747 956910.7214 832558.0608 898086.2023 766944.3484 446535.3746 363449.6563 306819.1988 770112.4503 697849.3387 1033350.147 532915.7155 529264.4061 990059.0141 933686.8228 0 0 1953057.003 1285968.851 788664.92 854300.2004 1385085.488 1698320.786 400479.3935 309295.7471 619543.8602 420776.0646 669227.7691 547363.8303 458897.5211 678975.0286 367350.873 486227.6263 2602520.169 347420.9001 300178.5653 545232.0274 889096.2365 506298.438 605483.2763 890727.1563 3235450.125 3027487.89 168252.2358 384179.0672 641875.1149 1223799.275 1581764.36 189946.5742 224267.2334 1546843.011 1886361.551 1251987.72 471953.0118 725084.5542 288522.2204 791103.5369 2086703.339 154705.6578 311671.5226 339245.6004 0 0 0 0 0 0 494769.9039 818556.8258 1522025.641 326736.0056 927808.514 779095.0909 607158.2705 34914.10345 1099995.536 276589.9594 1236835.045 177278.8419 137511.2198 51723.78646 1036179.537 2414588.419 265509.3679 141712.973 1399499.898 721184.3923 616440.9167 664293.5719 169614.1177 142902.0046 0 51339.90186 767163.3931 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290014.7696 0 557004.2836 0 0 459911.3973 79106.68923 0 334773.0169 0 150815.9567 0 0 1557745.086 0 136061.2605 127625.5317 0 0 118342.1431 0 0 125062.9131 0 0 0 759261.1375 0 0 0 0 0 0 0 0 0 257913.281 0 0 266067.6147 0 139419.1009 0 125624.5356 0 0 0 259033.942 0 242091.5675 520541.765 0 0 0 0 0 0 0 0 0 0 0 0 0 142247.9124 256031.4567 0 0 0 0 0 0 0 0 783.6701_20.5 - - - - - 783.6701 20.5 4 784.0028_20.1 0 0 0 0 0 0 32383.65905 249323.2108 55049.35219 309696.6261 474043.8952 0 0 233102.6386 123202.9362 0 333456.526 135335.1127 0 43427.5324 49611.08944 160885.2369 229160.0246 347343.8669 0 143348.6527 0 441004.8044 160151.7497 0 218538.4364 0 845681.0466 160831.6229 24392.52844 0 0 0 134244.5204 0 265471.3741 704373.8045 481914.304 118231.1751 0 0 0 0 0 99007.02298 0 0 807117.4308 132753.0114 240739.2013 0 198088.9937 231660.6757 183602.3757 238305.3976 746695.5376 55281.25029 59593.50944 86829.0864 774660.499 251884.5414 278287.2311 0 0 587194.6464 350764.641 226191.5085 248615.4182 0 269874.0424 242579.5526 213674.9581 135067.9084 299632.8733 398722.4108 207469.3802 158738.1764 433659.0876 1094898.911 80960.50084 3345396.346 896983.3225 313469.5582 0 0 230793.1973 201239.7507 68865.5287 0 0 0 0 509207.7743 0 1470172.948 266242.9336 293558.6307 335121.7382 151303.079 143623.5012 172912.0177 396316.8253 173218.647 271381.9711 820618.5984 0 82298.7962 209132.2393 73578.13513 101739.4894 187271.9159 80805.62031 0 293015.6058 1150542.519 408827.9548 212279.8997 337393.4783 141464.5345 0 187060.9299 90063.3108 174121.4046 194308.6857 0 1533833.917 122220.4095 0 221941.0047 827549.8751 152651.2198 308664.8313 208509.5592 193192.6581 157852.6395 132765.2861 0 0 0 281458.196 0 0 0 34151.16484 88645.84779 523124.6905 206916.5904 181983.9598 0 0 305752.5493 356607.0127 36028.39596 0 428727.2982 0 0 0 1036852.835 280787.6964 238900.9492 126082.0859 0 0 0 960640.0914 0 167484.5972 339678.8091 0 0 191954.8489 287918.0651 1546885.104 0 0 455532.4279 691490.3063 0 0 0 0 0 0 0 0 784.0028_20.1 - - - - - 784.0028 20.1 4 784.3344_19.9 0 0 0 0 0 262638.5803 60538.98149 9954.652031 150259.0498 57813.04186 355258.6071 54585.80453 0 0 23387.20001 188670.9556 153656.5101 45923.29505 29682.12772 97736.31393 80095.75974 66774.2422 0 24790.97589 0 0 162209.1754 729702.596 28705.51061 297262.2841 128584.271 10620.12293 23794.07438 44282.74913 65388.02242 927235.7121 1170731.16 284034.0037 177407.7716 428402.4002 45542.99207 11073.25998 2746.570133 45418.20145 0 0 0 0 0 0 0 1629535.158 39967.2631 63286.82599 133175.5053 214580.7232 110396.6726 48237.11796 94338.73772 0 94123.18261 110457.0096 50828.38521 89415.28389 163383.6201 177116.0469 46886.21379 77298.82959 64626.21546 200537.3997 48485.37481 332288.5544 77073.14154 510862.1489 83478.53678 101616.9469 155083.3664 127048.7657 123895.5813 119356.7183 110606.7006 113563.214 328366.6489 174933.321 206265.2702 50696.88738 57843.59877 213587.6958 124740.2994 181483.8015 84009.13399 480409.0014 1300773.537 90412.22629 0 0 0 0 531690.8976 51903.33879 59974.89118 315844.6084 464621.0491 247164.7142 97847.93983 150772.4705 80444.18685 162989.6461 94015.13112 0 841607.2867 89604.42751 226865.6178 51499.75139 55816.94323 75450.11066 96603.3334 72440.12726 91338.11221 104207.5226 182180.2955 77418.16168 70753.39407 323725.4203 115806.5032 114071.6447 92278.31631 94988.9838 219210.9557 616858.9902 54504.64838 53641.71865 519619.0761 113132.6144 98975.94998 108163.1878 82490.4904 385754.6323 134984.0453 107577.0763 95429.93678 294773.5508 29276.22973 0 0 0 0 0 28990.81946 195721.5434 207579.1491 258415.0628 46933.08018 190696.7871 47052.13872 76369.17593 102350.1443 32161.83779 88341.32776 69648.44287 118708.0239 109778.2864 213841.0035 33594.35846 87805.56433 121528.9824 75019.44085 112448.5993 163545.8864 215196.1188 34636.03391 439088.6524 134189.4522 116054.7193 84026.93093 396890.9044 220883.507 47557.18296 315440.632 565234.1252 143964.4013 114736.7448 263267.6528 75853.54485 122641.8153 0 89420.66458 1617171.163 0 0 1130794.815 784.3344_19.9 - - - - - 784.3344 19.9 4 784.51_31.1 1100409.628 0 498621.6198 873803.0854 2083467.142 4129313.655 4026661.335 1774181.817 1256882.312 3176974.698 2138616.139 1434665.126 2119259.553 3519974.704 1608121.591 5528728.833 1615270.786 2261669.217 1916536.287 1683301.441 1618372.255 1952363.99 1387731.785 2434896.946 828742.3554 1335574.401 1505746.833 1703028.463 3082675.754 1945728.788 1763152.07 1934018.406 2511468.849 2553521.249 2606079.85 1259631.655 1881010.293 1653981.305 1777706.793 2431976.715 1648943.54 2348110.203 3459180.015 1498546.425 687493.3539 1023906.453 897637.0068 1293017.826 3213265.047 0 0 0 1438328.435 1447854.582 1496267.362 2025174.098 1558981.391 2856246.969 1610809.387 1963492.812 2982224.006 2876995.38 1217012.411 4221283.383 1746812.373 1280514.361 4117621.512 1570496.586 1262567.507 1795256.691 1965666.811 2174485.145 1253375.45 896719.8127 2200971.375 6460562.085 1914204.98 1869371.521 2937623.61 2654114.739 2421301.161 2402430.611 2085494.429 3374461.177 2279945.23 1564493.632 3465765.409 2016571.646 2236928.694 2999494.659 3159141.158 1913388.728 1255668.119 948228.1498 0 0 1514800.079 0 0 1176871.138 1197897.046 1123340.045 1577288.098 1534651.759 1017704.504 2514440.711 4222050.473 3775958.385 4045690.704 360179.7987 2275037.665 1995681.264 930808.7714 1826503.933 1668067.524 2032738.964 1965561.239 2246281.382 1965827.397 1694468.172 1372275.172 1254523.84 2080085.287 1745399.937 1713238.362 1591652.546 3440783.081 1586135.098 2635399.214 3411466.239 2046382.387 2099893.155 1480995.075 2513970.868 3738278.079 2952568.572 4373669.45 3630345.955 1730584.902 2170743.188 2082387.005 1430089.84 0 0 0 1654871.834 2179863.833 1240838.868 1885305.806 1755058.605 1846478.608 1968345.218 2066137.812 1887530.421 1846280.091 1951215.122 2552718.859 1545320.518 1730690.016 1865461.623 1419011.638 1929393.286 1220983.548 1263123.167 1614113.759 2206492.119 2147091.543 1906623.692 1798331.97 2219004.815 2081871.051 1513972.372 1911718.034 1683114.149 1470376.311 7108781.27 2292475.875 1798852.904 2274427.672 3047923.563 1243136.988 2270091.064 2835080.202 1489016.306 2994352.928 1668975.451 1649228.16 2982672.722 2611118.636 659655.4199 1981855.511 784.51_31.1 - - - - - 784.51 31.1 4 784.6076_24.3 1964043.979 0 0 0 800336.0485 786531.7153 831001.2179 892918.9392 1187011.191 1099657.427 2348335.276 1146690.488 2158964.408 977091.1876 717815.7086 857222.8685 613517.7977 1037736.901 790823.5729 811075.2767 654966.422 826236.3311 1441442.12 971892.4493 865702.2351 840399.7139 1281489.097 731816.9581 848891.3293 878572.2915 944114.7302 1005421.88 671888.2217 828199.3223 852534.4668 1288629.882 917348.8951 997391.8867 927199.7562 1013373.893 1167171.086 955563.7358 908458.4916 925805.4471 1095454.678 846713.5629 0 0 573212.5219 593656.95 0 0 622903.9808 682477.1662 1312292.484 2295874.124 1081194.599 1052810.815 1078201.103 823126.9905 910091.7102 1364612.198 1120645.944 978054.5343 1073137.28 1200510.531 1002549.914 723709.9557 820374.2303 1038810.988 1158758.59 1124634.307 566083.0322 571472.3716 1354234.92 953016.453 985281.8383 906971.0431 1003464.186 702530.9721 1066113.031 919744.1646 966657.2696 1213316.623 828136.3861 835149.1213 940122.4403 1097797.511 998788.1569 1302327.073 906268.1995 643663.2469 932957.937 593263.1378 1198803.663 1892415.245 0 1541320.204 0 1026911.113 776237.8112 644886.01 1032850.819 1016544.938 766491.1218 1362358.081 1316383.503 2147196.244 1724691.999 847207.8665 559220.3311 597079.3296 1319491.646 498029.9813 965837.478 978066.7437 1026417.32 952233.1223 999129.8336 976284.4555 951703.1276 645840.0005 1196960.926 789871.7077 0 597624.9635 967136.1099 1209390.026 898722.1929 0 1069646.353 567572.2367 514357.8727 874844.0492 1333709.985 1172530.777 1015537.659 1293516.114 1174625.27 1294401.176 763937.8796 740318.6513 0 0 0 0 0 0 915586.4186 973343.4132 1144389.993 915093.0185 957814.5347 1230309.097 1191583.118 1431625.452 1195938.901 987829.8587 490325.7048 1114164.905 1920434.456 1384107.649 900412.3139 1228857.169 954056.1211 812121.9709 693395.865 640608.4398 1048297.362 917479.7617 116858.3198 981384.649 973238.5315 860031.0281 935523.0654 1213890.092 796101.5163 795266.1106 1567074.264 912288.5726 1183944.993 1248342.368 1244355.951 1509105.682 1327280.91 1268832.608 1065400.378 0 1045094.365 0 448127.6852 784.6076_24.3 - - - - - 784.6076 24.3 4 784.9993_20.1 311282.6539 0 0 0 0 0 254557.5106 144368.5519 208150.8499 265978.6429 382871.8165 0 0 185660.7042 301516.2348 274245.9708 201259.659 210730.2654 230010.7928 176291.5476 228496.0244 142437.6428 259577.7921 286691.6135 124726.5484 187809.5332 204983.092 327883.7115 260661.2353 252355.1661 510581.8566 171636.0252 3678022.889 151699.6863 271286.5294 115929.4825 356496.2139 276850.8307 200637.8283 139102.1153 223687.2605 153370.3228 275489.6322 540357.6649 0 106633.212 0 0 0 0 0 0 0 0 1296914.954 472813.0825 611281.5091 333680.0701 534240.7385 0 0 0 205821.2827 1641541.37 0 226139.0884 571454.7564 0 593704.4221 883277.2498 441354.1551 694280.2829 309458.9857 0 807440.4594 501606.6854 379704.0397 360492.481 571879.6632 518579.2226 1332017.935 634382.85 221323.1676 396356.3843 401919.2661 0 231322.6723 618551.9299 355259.5651 479205.7659 265938.3827 326865.7376 404563.1824 377509.2308 0 0 0 0 0 0 0 1484979.869 1152299.513 496939.2066 0 1012300.823 602133.7469 609361.9748 651936.4702 0 565554.4972 847430.9851 1159684.624 867145.9189 304481.8257 165659.1749 750760.9893 719089.2649 630012.3947 410109.8272 0 610292.8126 0 94871.34847 0 0 544919.1846 110796.692 0 0 812325.2713 264898.5617 95202.54541 553137.5171 283278.2488 501147.1509 59511.71706 148061.5773 791017.687 143681.062 0 0 0 0 0 0 0 0 353577.2995 0 232358.1176 383101.7461 217444.1182 365878.653 0 453094.9946 301655.8921 449898.7097 762530.0274 0 468032.4594 0 455731.1059 507933.5987 423708.844 0 561493.589 254137.9887 241380.8077 0 675323.671 1031917.637 390960.6529 83838.70801 78319.34996 0 481645.3781 394299.228 0 170782.4518 477330.7429 1188357.862 1666360.729 122303.4662 323607.5098 0 0 0 0 0 0 784.9993_20.1 C19028;C19699 Dialifor;Dichloroarcyriaflavin A;Rebeccamycin aglycon 2M-H;2M-H Multiple NA;NA 784.9993 20.1 4;4 785.4606_175.5 41606.19639 0 0 0 0 0 44037.01351 35537.3089 39054.95298 39297.70848 15833.74478 16226.14966 33112.74417 29792.7297 18422.6384 31042.93412 8570.788373 109449.6985 12429.595 45160.53924 0 114060.1501 29596.18746 187153.7495 0 0 40290.61382 5290.191092 77014.51904 220449.0391 22439.65746 42253.99747 35637.61884 46258.78361 84132.44738 187341.0491 51272.10603 24045.16024 61379.76 1412.627318 8645.273263 89981.41416 84633.45341 50080.61963 0 0 0 0 101374.8839 0 0 0 0 0 65597.44767 193550.1936 128842.2182 126001.7116 112999.1953 96370.77084 32222.91998 18384.59964 60035.86643 89083.23452 0 0 61759.41095 0 0 0 0 0 0 0 0 0 0 0 0 53272.29641 0 1755.079467 156083.2064 4927.146469 0 15290.766 0 0 0 0 0 59013.79247 0 0 0 0 0 17981.0462 0 0 0 0 0 63115.93878 64147.17023 0 88205.02372 183945.0359 0 19412.87689 0 11002.07341 26704.85122 22485.91813 18226.74707 0 19786.94755 38270.06209 0 0 0 0 0 46264.95454 18060.80996 0 0 27057.37854 14142.23727 61767.07665 0 0 0 0 28722.44701 0 400271.2931 15808.19596 140513.1352 0 0 0 0 0 0 0 0 0 0 0 0 6908.645626 0 20526.3595 7139.381423 0 78406.62972 0 0 12849.89686 0 9822.956065 0 0 72062.17746 0 0 5153.489258 0 0 4305.241896 0 0 60015.81347 13569.67522 0 0 54584.72299 183228.5335 0 0 159194.6627 222572.8977 57419.84021 0 0 0 0 0 9301.454056 0 785.4606_175.5 C15160;C15162;C15690 22-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-6-(1-pyrrolidinylmethyl)-2H-1-benzopyran-7-ol;22-Dimethyl-3-(4-methoxyphenyl)-4-ethyl-8-(1-pyrrolidinylmethyl)-2H-1-benzopyran-7-ol;Salinomycin 2M-H;2M-H;M+Cl Multiple NA;NA;NA 785.4606 175.5 4;4;4 785.4622_33.7 1264338.169 0 0 0 0 0 967726.1049 1118732.04 1323622.662 1236350.564 790809.9438 739160.1965 754015.9865 538975.0575 820167.6268 1145236.859 596872.3858 912242.4728 474066.0001 1412456.738 567386.3863 1813896.593 758604.8188 1649360.422 0 0 910525.7271 1386371.863 1544346.317 1353818.592 1521405.113 1101647.717 1161569.849 1537952.511 1618931.189 1219648.233 436080.3923 679344.365 880887.588 1402040.927 1286981.338 1722525.763 881965.0518 1438975.851 0 0 0 0 0 0 0 0 641883.6246 0 1125562.782 1237724.549 1418038.672 1125370.781 888365.9124 1241554.698 854707.7822 1085688.078 1279227.164 1953738.982 1485535.026 1083961.934 814993.8229 811768.1404 671438.861 536561.5021 1437552.023 1627022.634 154977.6688 125761.7822 1002096.428 1923317.325 955909.1503 1206747.356 1122452.821 710989.471 1198914.034 1027055.002 1302680.618 1530921.558 1143854.362 1202008.367 1437952.024 563436.7318 1193470.3 1416095.97 240329.137 467368.7718 324100.3222 0 0 0 42936.83187 183100.1997 0 0 223052.3415 236881.8396 1332998.407 481865.6853 815586.3678 1121326.081 1150080.965 781379.6504 1383306.891 1003529.137 1088012.7 977532.4285 1452839.788 1104018.619 675963.7898 1465167.209 1390201.711 756989.3968 638899.6369 1331631.106 301842.2812 880488.8045 1380626.262 1216120.544 1151822.661 1070083.935 1507012.883 1401365.624 1373648.157 814107.71 1725764.124 1152046.305 1378745.293 1380503.118 1355831.525 1749182.409 499147.0909 1516177.645 750396.0782 1474097.316 0 227122.14 0 0 147632.4202 0 0 0 1123853.483 983097.3692 1484149.538 1202885.027 645377.5446 927524.9564 1428993.738 1142436.789 943924.8554 1073790.093 1186578.518 683312.4739 1894039.714 581275.5019 1571876.628 694861.3861 1184441.143 1022785.847 1616763.822 637788.7704 612747.6371 281638.6399 1105010.869 638036.1549 1320859.915 1409668.277 273418.8201 1472483.722 2076515.043 931055.5661 773735.4588 1366676.704 1038883.718 785196.4451 1187275.963 1064667.998 389000.5039 0 307303.5331 0 0 134086.906 1093201.326 785.4622_33.7 C15690 Salinomycin M+Cl Unique NA 785.4622 33.7 4 785.4691_31.3 1249029.174 371712.593 637979.6816 468414.4857 2168529.869 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6642206.48 6366704.755 7654852.032 5594622.024 6646926.536 6400379.84 6097413.694 754911.0235 716011.4664 339218.7743 813465.2226 1047227.205 911602.9794 4653623.099 3887945.334 5312230.133 4929980.582 4895566.051 5639956.932 6856655.782 6707567.058 7105952.914 4679828.536 5616016.459 5170447.009 5205441.923 5850621.531 4661031.929 5746662.048 5688114.328 6072107.265 5857377.75 5907846.45 5011913.001 5383588.462 6713355.865 5813678.691 6104224.873 6075788.35 6235922.566 6020343.569 7483236.612 6434488.291 6670652.023 5838921.511 5696325.34 5922315.753 7660564.031 5905337.636 6883989.706 6345430.841 6558468.745 7326706.778 5644286.793 6271094.854 960928.4919 962953.7596 481743.4971 585190.5015 1111554.21 922234.1582 4912091.002 4045594.547 5314917.097 3908322.473 4728658.053 5178431.152 6208582.844 5708500.944 5925179.377 4514955.636 5545224.835 5946661.742 5569438.066 7567330.626 4951761.716 4880251.176 3798721.079 6008095.13 5940711.927 4599206.415 4935442.087 6908271.308 6475988.164 5476689.677 5089571.285 5784874.275 6174949.363 7210671.425 7769071.967 5574156.743 8804356.78 6489548.739 5797496.689 7069888.69 6912777.458 6148462.628 7604989.458 6044214.959 5743161.905 1280018.393 1992341.148 828855.7895 6495036.758 790.4254_25.9 - - - - - 790.4254 25.9 4 790.5004_32 0 0 0 0 991316.9747 1418725.217 1659611.016 423298.1611 2036634.141 685735.9465 0 0 509404.8618 0 1159005.039 660493.9666 112345.3649 164787.7221 745055.668 548982.0638 0 0 0 619532.7166 1202873.431 0 520507.9671 426334.1977 0 0 773296.8193 510778.4914 0 641879.5758 603273.8254 0 0 161162.9107 417675.4159 360035.0648 369889.8287 611794.3627 917063.5059 0 0 0 0 0 0 0 0 0 839668.1826 1001358.617 889703.9784 596770.6713 0 907597.9624 677733.5772 734765.0454 970379.1841 0 4140039.664 0 0 364447.2776 368879.0036 0 0 385334.6333 397404.8504 521624.7905 0 819898.0651 0 517578.0815 437025.4013 434172.5821 392010.8018 0 0 469421.0574 0 430750.0784 0 410541.1558 512789.0387 409329.3855 403877.5916 0 415786.298 0 0 0 0 0 0 0 0 0 392913.4535 951436.9529 471092.3051 421762.3701 0 467139.7 928704.9897 768963.0226 847269.6669 172167.298 261798.7275 0 342171.0731 640066.7326 454065.0519 0 0 686186.4371 0 0 0 0 517764.0964 0 0 0 618348.7035 0 0 0 622496.3605 0 318827.0503 661472.006 0 552004.9671 0 744208.5161 0 671433.1089 1324699.184 0 0 0 0 0 0 0 348329.3827 396226.4996 600145.3248 443746.1564 1055910.519 0 0 420083.7768 0 0 370927.2267 2267530.605 0 0 0 0 193920.5137 0 539295.329 0 0 563759.0914 0 216099.3689 0 968615.7131 0 0 561841.5703 570737.5773 0 819621.4205 0 585719.6119 0 0 1199215.981 0 0 615648.7311 0 0 1555691.12 790.5004_32 - - - - - 790.5004 32 4 790.5207_205.5 704908.4242 0 73975.19766 229795.8461 148940.9591 0 0 48230.96098 0 0 0 0 107406.1368 0 0 46783.29637 0 0 0 0 0 0 0 97928.81633 0 0 0 129395.2832 0 0 100907.5353 0 0 48791.26123 71972.79984 0 0 0 0 67446.44133 0 0 0 0 0 0 139732.4807 428136.9165 0 0 0 0 279213.0983 0 93628.76106 0 0 0 56203.45978 0 0 0 0 0 0 62166.65298 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292069.3693 0 0 0 122011.2654 0 0 0 0 0 0 0 0 470205.9174 0 0 0 247606.6713 0 98119.70618 0 22736.09255 78156.50978 0 0 0 0 229648.6037 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110086.7175 230178.8302 0 0 0 0 0 0 0 0 0 387385.9606 127467.5765 0 0 0 45332.98714 0 57257.97636 0 0 0 0 0 0 131031.7093 0 0 0 0 0 0 172904.5688 0 0 0 0 0 0 146131.4682 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 790.5207_205.5 - - - - - 790.5207 205.5 4 790.5344_290.5 0 424214.8653 280030.1205 305223.7434 123947.9284 0 0 0 0 0 0 0 78737.25551 0 0 0 0 0 0 0 0 0 0 0 406654.9794 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1413636.336 2005887.853 370795.0883 210692.1536 1157861.865 519144.7713 99154.70671 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1154065.345 1917266.637 496733.3406 406855.8542 786510.9491 940063.9601 185415.2853 58110.06257 0 0 245015.1554 0 0 0 486160.6911 0 208856.0555 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 91027.89155 0 0 0 0 0 0 0 0 0 908846.0865 2249227.303 381898.7 0 778785.005 540351.0703 60042.812 0 0 0 0 0 119532.8701 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 747767.6259 837589.3843 2095726.391 0 790.5344_290.5 - - - - - 790.5344 290.5 4 790.5575_253.5 0 3100824.214 2747961.919 2118501.53 3010047.561 4282077.766 117763.4464 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316381.1238 119915.22 0 0 0 0 0 101607.496 55920.48973 0 0 0 0 0 0 0 0 0 0 0 0 0 2302983.703 1854775.184 1586750.377 2872802.084 4901649.794 2702976.922 114368.8388 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1764674.303 4983923.31 517158.8569 2074261.721 5068119.219 2507650.93 1093171.485 270022.5259 607312.8311 0 105767.8107 0 141990.5027 0 198365.9991 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104974.0275 0 0 340391.2661 0 0 0 0 0 0 0 687474.3789 913814.4814 882264.224 3426062.364 2451782.244 4511748.399 4417792.062 1989577.307 391611.3708 0 19996.51775 0 0 461256.7995 114189.7242 0 0 0 0 0 0 0 0 0 0 0 0 0 23704.40538 0 0 0 0 0 0 0 121347.6337 0 0 0 0 0 0 0 548009.7345 479059.1657 0 1580572.345 790.5575_253.5 - - - - - 790.5575 253.5 4 790.6405_25.1 0 0 0 0 536357.9268 469528.3969 1264481.625 524465.9933 842993.0045 0 0 0 0 697212.7043 738449.072 2122348.394 1860669.829 1040623.686 264435.2483 106154.9877 1160688.129 0 0 2601401.527 1240085.062 0 545657.0558 1511413.203 2547526.94 0 2252235.171 770849.2049 0 1581890.505 0 0 1436683.862 0 515949.8546 1445345.263 650291.7773 0 1041484.755 719246.5482 491592.0715 1679822.404 0 0 0 0 0 0 1339430.146 427653.5418 510312.3163 0 608076.3436 0 745338.1434 0 0 872579.2032 0 0 2498747.603 2134283.478 926585.9036 431850.8862 913513.5331 1775110.703 941465.0685 1623594.861 662046.7682 1390454.744 1267277.699 765769.112 654670.9867 413087.4952 1175900.299 518952.6628 410595.1182 849750.6839 909051.9156 1289686.659 443360.6883 0 1006858.742 485687.9809 2151300.376 834826.4924 2503921.692 464193.5557 1015692.56 1133357.896 0 0 0 0 0 0 477305.273 567236.819 1155017.383 583127.4031 1165478.224 0 454808.5988 618319.5197 555502.3169 0 0 0 799496.0368 1102155.074 863660.0348 742964.8104 1537750.984 964886.2764 843436.1274 3038739.379 973403.8565 549139.4092 962957.2022 1899370.474 0 1545657.111 1832766.259 863530.5506 462602.2266 0 1104941.381 1644690.914 1294194.473 609186.4903 0 1022792.872 490332.0191 868161.6076 534187.985 559376.6508 1167041.026 845967.8624 0 0 0 0 0 0 594885.1919 1506726.534 752744.2109 335718.1553 0 709335.8633 0 0 0 1468887.499 0 0 0 1457060.18 398802.2227 337001.204 643099.7309 767631.5593 1463278.563 1150157.231 849039.5332 1201173.932 0 960444.6411 1287504.033 1770786.767 2124527.282 1057391.132 414264.2177 1821720.446 0 1576877.852 465786.8002 1185823.051 1195361.009 716003.7333 0 288191.4729 1004787.392 0 0 0 1919852.709 790.6405_25.1 - - - - - 790.6405 25.1 4 791.4514_29.2 0 0 0 0 0 0 587857.0738 338885.3335 0 0 0 0 0 594699.2861 0 0 0 0 1358164.812 0 0 0 217965.7286 801032.893 0 687005.5969 400804.2108 416118.6419 462194.359 1217950.943 944130.5079 467662.2381 0 460458.6068 964564.4363 1234690.891 369412.1921 0 394473.8274 332683.2695 0 363594.7242 262066.7997 0 0 0 0 1779346.374 0 0 0 0 0 0 0 748831.2279 1282296.924 452129.7986 1488371.095 833829.5138 0 593406.0327 0 0 618204.2053 0 0 551329.0988 1453364.717 0 558448.6094 1747796.05 0 0 0 608024.9182 0 0 937105.0732 811441.2792 764049.9643 1083048.535 0 0 251518.3186 0 1095920.541 717047.1891 1032825.9 662219.7067 577825.4028 1309637.853 147068.0514 396202.5896 0 0 0 0 0 0 583046.8495 912056.6266 1003636.44 603827.7129 240402.7962 922437.5308 1238034.67 101024.6234 1254643.181 0 0 151372.3265 0 0 279275.276 351015.939 208330.9069 368064.5509 584795.888 0 60876.30166 139352.2002 652116.8191 780036.3162 0 676049.094 207794.3612 769929.2007 449709.7459 0 632065.3903 193523.752 0 304415.1965 0 1287718.461 480406.6744 432771.2846 695148.4468 1739241.495 137771.4799 0 0 0 0 0 0 0 124600.3603 381883.0617 777906.8458 195029.4268 206579.8508 245517.1908 304269.8959 0 801665.8799 0 0 1375759.311 0 0 0 444924.3496 0 777223.514 450159.2454 243061.0939 306369.1348 802527.955 383831.2174 274932.0999 136629.808 202335.2727 0 499087.9819 311592.2959 138697.4053 643490.3879 585620.2936 0 414871.9994 535778.3526 0 0 1534507.284 0 0 0 0 0 791.4514_29.2 C14642 Melengestrol acetate;17-Hydroxy-6-methyl-16-methylenepregna-46-diene-320-dione acetate;17alpha-Acetoxy-6-methyl-16-methylenepregna-46-diene-320-dione 2M-H Unique NA 791.4514 29.2 4 791.4634_26.7 6996224.251 587516.1354 2946454.349 1311381.756 4076206.152 4414396.365 5388176.775 5528878.835 4002278.094 5983432.856 5500793.427 5322427.876 4568463.998 6325299.847 4868163.221 6181584.47 4731266.246 5052333.712 5875901.922 5712968.66 5809296.831 5945987.541 3522684.735 5630098.097 5504544.644 6461867.663 4409018.302 5336108.261 6181481.337 3999085.58 6013257.987 6154362.833 6422427.906 5541085.586 5572684.004 3245686.632 6279508.627 5275266.425 5028951.267 4498361.868 6592254.822 5707778.727 5177467.597 5772040.728 4260609.708 3026974.242 1809660.282 837718.9381 808206.9956 0 1061144.465 0 2711389.502 4808758.944 5696663.938 5602955.242 5645884.508 5591869.119 5469714.636 5474175.85 4307058.304 5533962.776 6282450.796 10214473.33 5140258.283 4342483.732 4368883.844 4256136.645 4109511.724 5216677.588 4268877.063 5461777.051 4059137.799 3829965.96 4973483.253 5239545.849 4450469.12 4246064.281 4751991.777 4501915.983 5027122.392 5014885.66 5389465.909 4501108.337 5255633.522 3573275.679 5091811.677 4745216.905 5322800.213 5837115.181 5186931.23 4735442.112 4871583.449 4785142.215 755696.8947 1520488.117 4205361.924 3080684.281 8075069.983 0 3761903.564 3804984.196 4616394.391 4434785.765 4314406.824 4195271.457 5369306.641 6121732.154 6598029.381 4204419.535 5941432.793 4635186.37 4899725.552 4387855.61 4276054.149 5183081.872 5134379.475 5436297.857 3031051.737 5435894.63 4689661.131 4330293.054 5457731.077 4818722.028 5038512.114 5066830.939 5485716.209 5420773.274 5429659.29 4793011.25 6074516.875 5159819.106 5186268.902 5636754.718 6439258.98 3121952.838 6395476.021 5869863.52 4566183.562 5966347.251 4620718.073 4357340.352 1742602.154 2887763.989 1705276.415 2000352.463 0 1355761.081 4598921.535 4292249.5 5230103.242 4325579.905 4568704.798 4748650.432 5215501.902 5365994.169 5883003.695 4529457.474 4891963.3 5665284.537 6003123.112 6291448.447 5470056.999 5299447.842 4043595.483 5823367.529 5687656.697 4187331.893 3915206.136 6592041.116 5658705.608 4764647.741 3957720.978 4859724.33 5042509.868 5971990.51 6253821.986 4745609.617 7103963.386 5674146.792 3630032.479 4650419.903 6128024.12 5581327.284 5710456.924 4918265.894 4958187.446 1365971.34 1535342.903 0 7816829.201 791.4634_26.7 - - - - - 791.4634 26.7 4 791.5002_168.7 0 0 0 0 0 0 0 0 0 0 84561.87126 0 0 0 0 0 0 0 0 72805.24392 0 0 0 0 0 0 93505.20703 0 0 872423.4357 0 95256.19225 0 0 108135.4274 659368.9862 77930.60893 0 0 90459.59527 0 78333.8264 0 0 0 0 0 0 0 0 0 0 0 0 195407.2343 0 0 247478.5887 0 0 0 0 183025.9669 0 0 239638.8254 0 0 0 0 0 273440.3599 0 0 128172.0204 242625.1969 252451.5692 0 129451.6206 0 0 0 253825.8837 157826.2154 0 180395.0134 0 166919.7476 0 0 0 122963.6891 0 0 0 0 0 0 0 0 0 0 0 198525.2845 0 0 0 800110.0327 0 118743.3557 82457.60266 0 110080.7875 0 285304.1178 184850.4478 170405.0089 485280.2514 0 106742.7531 0 0 0 185132.1574 115470.1592 0 0 139961.0024 0 74646.87045 0 139009.6738 0 0 0 49829.60196 0 0 198752.2171 0 0 0 0 0 0 0 0 0 0 0 87482.72221 0 0 0 68443.98447 0 460999.4143 904509.12 241653.7034 0 103947.4615 35080.23784 0 0 0 71496.74759 0 0 0 99617.42523 0 0 0 105128.69 142846.788 124294.5958 68542.21754 0 0 0 0 119220.5169 81025.11305 0 0 0 0 0 0 0 0 791.5002_168.7 C06764 Tetranactin M-H Unique NA 791.5002 168.7 3 791.6278_25.4 535827.1573 0 997093.3739 598202.3003 0 628591.03 1200173.262 1061660.99 523904.0812 1374427.492 1395462.841 1203200.353 811850.2049 1252393.385 612086.8794 650998.3351 1607679.24 1033479.301 1449757.039 1267871.219 1359088.8 2083742.498 643357.5398 1062399.467 0 783069.53 800723.7562 1363181.013 1190625.152 826868.4284 698312.603 950653.5783 1582889.394 512602.0155 2382582.701 626719.1418 1189127.688 575576.9598 797788.9599 719006.2732 890847.3144 1270608.373 1293060.777 1180508.821 708410.7542 0 0 0 0 0 0 0 0 57732.95844 1018980.377 511468.0973 1111010.55 39560.00338 0 2209374.415 88459.80991 70374.71554 1366722.597 1115624.302 1914865.831 1213659.316 955956.0755 1089737.841 1490394.936 1690043.806 905758.4883 1479578.834 130326.7347 365292.7633 1260606.768 1641526.702 0 799232.9581 1012688.509 1319885.504 1245225.699 926134.1181 1158466.694 1638295.986 811489.8806 1695786.248 1420083.643 1380493.281 883804.6814 1261547.422 905350.682 1314828.422 726825.0866 0 0 0 0 0 0 0 178436.2079 156865.8118 1556741.533 0 887476.577 1573784.076 1400909.498 1237363.695 1226377.071 0 0 953083.6517 1030323.209 1140784.907 1009189.146 897571.0947 1326045.65 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586405.1031 576701.5424 440375.444 473888.0655 712860.9539 514123.7266 591643.53 461214.9741 550685.8642 483167.582 552271.8323 507712.6908 733744.5979 599450.0347 379361.3104 623452.6477 0 0 0 1236198.166 0 0 523413.2534 536319.0934 541546.5246 502368.533 556360.1391 880879.2354 470557.3453 858580.9123 535234.4212 1036282.362 546448.1083 1234981.347 544461.4417 767512.294 443390.754 532284.331 1551812.126 540547.0607 593011.3574 512677.7485 537534.3027 550444.3536 530919.7594 476436.9669 496773.7648 540016.4903 461991.6801 582785.8639 572573.9939 546621.3734 425566.8584 479856.9414 526785.9175 1081309.261 549149.633 586059.2009 636662.2903 586321.0183 586669.2825 516060.816 504500.4748 509163.6486 0 0 0 0 0 0 604975.3463 573628.2163 492703.7799 655445.0443 360491.2442 621514.6362 756610.9185 690354.6042 588794.3651 493142.0883 0 447935.0965 584330.154 1390032.37 563412.6621 537821.7579 612531.7541 543237.703 620656.423 886060.646 543810.8467 664481.2596 552032.4167 615744.1382 629639.3051 1098554.616 579055.8046 675230.8966 361764.104 541641.8396 447775.4726 776534.2352 471066.6658 636081.3503 346511.9461 906898.8894 574717.0391 549028.1071 555781.5127 670565.7472 530184.2236 576323.419 0 0 485734.4124 372440.1693 0 0 810635.4149 684728.5686 620085.5481 781642.2229 620139.6266 759524.1161 545472.8713 728458.8636 615920.792 383359.0456 523072.987 755212.7788 451179.8896 616570.4455 198189.6338 643333.6109 613944.0804 575225.297 528378.3726 588849.5214 767569.0047 536902.852 269307.4874 774017.8659 810518.7192 485594.4513 205274.9847 462962.5987 1054722.286 647511.1751 383052.7193 373929.4628 492625.368 660418.1478 519303.8578 582954.2533 431178.6715 760158.1154 785136.6903 1618888.418 0 135116.3129 561978.199 800.6714_26 - - - - - 800.6714 26 4 801.3383_20.2 0 0 0 0 0 0 0 455838.3013 1964723.366 476096.4874 0 0 0 375693.0242 0 0 223514.4948 245691.3085 351217.5461 0 382939.0285 220273.3165 552754.9493 975681.3109 0 0 183733.1748 0 345925.3422 104124.2098 89731.71422 227758.8097 359694.5948 532124.8763 0 0 437198.7741 338719.8008 334771.3082 0 89736.86145 310252.9366 0 0 710504.0617 0 0 0 0 0 0 0 204269.3765 48560.91707 85408.20442 652006.6409 40491.76652 0 42500.57737 597326.0712 62182.93017 1313820.526 0 108667.951 0 176065.401 437555.9107 27692.00205 84080.55074 460248.0891 218244.0241 0 123546.2243 50483.82978 234734.2062 185022.9191 66700.4941 125874.8927 350892.9776 0 80357.54459 150807.2041 82061.56775 207377.9096 82439.06746 177723.0843 480327.7208 215103.0908 45708.19469 0 73149.6359 156751.1292 893809.7118 0 1054162.887 0 26528.98647 40182.71224 1633264.074 0 558197.6563 366109.8281 416912.111 241755.6586 163475.9947 239469.0767 152587.4611 0 269042.2361 0 478137.5577 0 274253.5631 80805.98496 156495.6166 0 88329.03978 93224.68325 185948.4832 147515.4562 399919.7393 96476.15577 0 132267.4994 0 476155.2757 0 75860.72922 0 0 88523.07132 1003799.757 284615.5611 88792.20089 0 384094.2752 93427.54986 50737.55238 676173.591 322534.2856 195453.82 210885.2743 0 0 0 0 0 0 0 0 0 51406.96365 328030.7065 152657.5891 0 0 472868.8246 39414.36105 96278.95295 404154.2944 631675.455 74741.64014 79416.78684 77573.70845 65142.0723 0 142420.4306 0 186869.0846 617917.2303 0 84681.3943 0 215419.8938 292728.7861 0 418383.8118 140999.825 0 0 414279.495 254506.4731 74417.84212 356186.9892 209458.5254 554089.687 111430.527 0 0 186547.1842 92315.7479 801.3383_20.2 C07663;C12560;C16563 Moxifloxacin;Saquinavir mesylate;Saquinavir mesilate;Bis(glutathionyl)spermine;N1N12-Bis(glutathionyl)spermine 2M-H;M+Cl;M+Na-2H Multiple InChIKey=FABPRXSRWADJSP-MEDUHNTESA-N;NA;NA 801.3383 20.2 4;4;4 801.4442_31.6 0 0 0 797670.7187 0 0 326321.2964 1438006.654 0 599127.4972 0 888641.4721 0 562886.3718 477250.0801 514631.1214 945062.109 635909.6147 2196162.417 0 927332.9561 0 467271.5827 982576.1454 0 0 670343.5708 873608.4663 1650473.169 0 0 826004.6246 0 0 737970.5583 0 440909.4312 0 622601.3865 1583849.636 657705.7649 0 1556153.275 519882.1021 0 0 0 0 1625762.019 0 0 0 161635.3191 620675.117 897281.3536 383944.7542 959518.3199 686111.4566 0 0 967708.6959 3380457.722 2233281.652 0 792755.7629 462721.6087 228991.3316 0 888107.2707 0 413391.5722 2675192.513 483764.5633 75381.26389 1164965.677 982198.4194 0 664993.8303 0 627918.5098 754221.7749 658578.4357 1669433.98 197570.2447 255956.8481 386653.4981 926378.0718 248457.3683 589178.3791 1098937.106 1773220.689 500939.0379 1828140.08 4587832.345 6190854.96 0 0 776965.3576 5614869.784 0 882928.6622 415017.5506 586353.61 2712915.463 964750.7107 702600.6985 632497.1305 1100007.817 2542435.729 0 1079753.525 1438592.759 641824.1941 417353.2996 1397686.054 491296.0343 1209650.579 1229634.21 409738.3124 781158.1116 937120.036 571037.0625 1041118.455 895734.5867 1149618.681 861891.3724 425356.8104 973934.1895 0 0 1685716.849 0 0 505098.6064 0 1105015.626 524409.2311 784382.6277 478315.4277 700321.7692 1269274.566 662004.198 705298.481 0 402704.7671 0 0 0 23341.96501 0 0 0 53815.98777 448830.96 1226917.937 1605732.33 0 0 1044830.165 1483843.089 0 0 3282190.326 0 0 982413.1233 895992.3851 0 774332.8719 1168918.158 1607840.455 0 0 0 0 3186107.569 1203483.028 0 0 0 1276305.281 906051.9503 1406691.303 1039516.647 1538649.067 2122627.06 3173058.112 1644840.392 0 0 0 801.4442_31.6 C08790;C08975 Carnosifloside I;Saikosaponin A M+Na-2H;M+Na-2H Multiple NA;NA 801.4442 31.6 4;4 801.546_249.2 0 14515859.37 17705264.24 10337110.54 10254299.69 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 0 1999804.742 10786917.33 4131983.602 8441838.855 15661821.37 6960021.263 204387.5685 0 0 0 0 0 0 0 0 0 0 0 0 0 0 181285.8521 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5771212.514 2221765.55 7399045.291 9698677.505 10176715.24 2490967.73 33334.49887 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6228466.117 5388783.924 10474138.32 9902538.906 6165644.97 3753025.354 0 0 0 0 0 0 536573.7254 0 0 0 516783.3299 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 3747707.097 6485710.243 801.546_249.2 C19914 Myriocin;Thermozymocidin;ISP-1 2M-H Unique NA 801.546 249.2 4 801.5797_244.1 7595864.192 3323408.785 2510230.447 2456324.942 660088.485 686447.356 593521.2719 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17884054.24 13427137.26 9289746.513 4502866.058 8655213.284 8628865.572 100823.8002 0 177830.11 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 12866643.76 16361740.53 7673091.581 9949231.844 14799456.12 14098143.68 259443.5216 405080.813 328703.2951 380777.7584 0 0 0 0 0 0 0 0 0 178999.2479 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392804.3627 0 0 0 0 0 0 0 0 0 0 7750329.674 8555735.753 6694628.675 8833012.747 13164025.45 12521937.42 0 0 337128.7693 347232.3776 125164.782 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 8367100.997 10882104.02 9200697.368 7498158.057 801.5797_244.1 C12159 Myxalamid B 2M-H Unique NA 801.5797 244.1 4 802.0028_19.9 0 0 0 0 0 0 83589.20615 0 0 0 0 0 466142.4287 0 0 0 25343.99117 0 173318.5621 0 324963.9173 0 0 0 0 0 0 0 40730.06297 0 366811.5594 0 0 0 156545.6229 0 0 0 185997.8453 277992.2621 476519.816 68747.47396 0 0 0 563789.8503 0 0 0 0 0 0 98487.18194 134491.7566 177965.7902 86522.62317 101986.5839 127475.4424 102862.0976 330546.8788 102676.1173 91798.25683 810614.9497 106791.4299 165587.0869 102792.8525 139572.3895 385684.3475 106686.2356 134565.2467 379043.443 193216.9746 96218.00946 75913.51889 218839.0173 323879.7089 121669.1944 255004.7661 102725.9951 94282.32814 139735.5534 160805.7206 101457.0307 309938.3462 225302.166 184833.5324 332739.3775 93381.8755 183562.4456 251948.4272 105441.1489 110302.6381 136763.0516 98583.22314 110503.2103 689114.7321 64950.2295 0 0 0 121347.2922 7406.575694 49989.94361 524159.095 809553.721 60694.10667 38709.67285 104456.6074 142496.1642 679839.019 307011.7333 68316.22446 128731.6394 172573.0231 29543.91545 27102.09367 55717.37369 34515.04063 34932.63459 100441.4247 49071.38644 95381.69629 72401.31771 180529.3656 540079.2571 286209.0493 43201.14446 0 413391.2701 734768.513 380255.3579 228270.4114 20316.84613 79433.1214 203058.5035 365471.5225 43389.56644 180840.9722 144841.345 108256.0768 409249.3512 807164.4256 0 0 935615.1301 390846.8363 0 0 726810.1989 26775.7901 61666.61748 296879.2426 0 0 0 0 99382.19206 476093.8542 0 0 455191.2363 478200.0552 0 605341.8074 62628.94083 418873.5451 176986.3111 217531.7471 0 657524.054 0 110631.7435 115930.0624 0 608181.0449 0 1122252.077 0 213098.2975 0 21404.16763 0 111979.3372 0 650870.1861 1168577.136 71067.38298 0 0 0 0 802.0028_19.9 - - - - - 802.0028 19.9 4 802.4096_24.4 0 2935413.933 0 0 0 0 7538331.028 12077616.21 7557454.568 12290102.82 14221563.06 12033529.29 8337877.44 9329668.03 7764600.632 9330460.846 11314830.03 3633648.862 9482615.588 7382097.288 13444002.93 10693443.35 9065344.668 11636684.22 11459652.99 9341195.14 7084644.346 7297228.319 13722891.07 0 9504572.151 4924172.335 9491085.785 9157132.45 16092512.55 0 9473623.169 8243421.651 5913084.614 9042434.518 9418569.576 14374574.59 12833188.08 11763677.73 2063355.558 0 0 0 7727240.058 1777482.701 3555088.623 2046360.356 10258707.58 8363219.839 10225156.79 9628694.807 10125312.65 7522604.278 8105395.723 8820140.965 5423806.128 10547385.66 11054296.56 18088972.81 15703653.32 9732624.966 9482479.39 10667370.36 8231957.009 10910881.29 5219053.055 12410507.83 11030565.38 7632784.065 11379461.36 6493189.73 9109890.822 5246659.593 7203068.419 9943645.237 10533743.96 10004763.03 8842700.665 14462767.41 7548585.576 12463082.14 8220199.899 7138488.922 9099251.709 7151968.67 10851450.61 13703934.63 8782223.418 8909590.639 12259129.65 2257530.738 0 0 2030788.893 1045834.398 7884471.053 6887027.244 9925792.076 9916179.213 7996888.386 5645647.121 9215345.582 12185787.96 7443928.121 7915811.12 8883651.973 9561117.086 9904061.406 10160372.81 7928867.367 12228404.1 10934960.29 10128990.23 11200424 14636328.81 5492218.285 8898503.174 11724169.06 5635206.393 13026500.96 7584908.151 13850615.07 10687980.02 12126781.3 10186810.83 9125782.567 12973447.56 10246196.66 8166246.453 12246561.28 7064198.294 7926924.066 10563968.2 9894798.519 13083075.3 15089328.22 11202927.85 2843204.875 944533.1132 49126.67084 6157716.222 1165060.554 904679.1446 8964674.917 6080921.242 4959815.627 9444118.465 8506941.311 8116426.764 14561263.35 5232898.865 11418566.63 0 11798428.49 10399653.56 14945697.02 10969805.54 9098759.938 9279971.55 5520144.422 10984487.4 12773809.1 7024020.689 12465515.7 12839715.52 11194677.24 6443544.424 10798819.91 13741191.03 9285482.218 8092240.5 15198997.43 3692767.256 19312528.62 6205862.011 8144207.806 12381656.24 11057383.25 15363901.53 14254698.54 10415502.78 7750562.701 2017213.607 564585.6262 3771468.504 13246862.93 802.4096_24.4 - - - - - 802.4096 24.4 4 802.454_23.6 5609186.831 0 0 0 9056292.149 6734440.768 7991420.566 0 4570537.85 0 0 0 0 6539531.794 5038201.582 0 9347825.872 5491281.13 0 5850909.135 0 7744087.49 0 11620840.39 0 7753052.879 4496530.445 0 0 4964450.99 5919980.319 5786399.503 9085223.571 9124340.153 0 0 0 6308837.407 5282883.471 0 7104355.744 0 0 0 4091302.957 6168987.927 2089875.379 0 0 0 0 0 4369172.489 0 9743341.307 6507145.675 5035624.917 7184398.327 6703220.935 4225640.788 6319087.709 7001429.399 4052938.816 0 0 6662897.596 10609848.19 0 5497325.698 6357093.445 3349894.696 0 0 5135777.147 6367276.654 7258522.217 6521721.882 5469936.067 6239684.093 6472545.427 5583947.321 7883034.67 5092555.316 0 6429732.476 0 7768742.618 4363495.378 3950814.848 3949455.404 6531584.884 12696154.69 3503960.602 5289245.743 0 0 0 0 0 0 0 0 0 0 5466698.894 4167200.344 4617931.175 8516603.453 8171482.391 0 0 0 7814859.829 0 5739411.042 0 8578114.919 0 10890316.85 0 1802767.093 0 9128161.688 7382402.877 0 1783314.862 0 0 0 0 7687738.647 0 0 5886902.162 7578661.707 6327178.055 6659739.74 4489041.208 9100389.129 8670236.291 0 0 0 0 0 0 0 0 0 2994191.965 5878933.994 0 9079459.315 5664295.655 0 7024609.749 0 4982985.352 0 0 0 7646443.872 5318996.338 8679922.796 4678603.194 6980728.44 13199904.82 0 0 0 9562668.591 5726139.914 0 0 5563270.061 7313608.029 0 3471053.296 0 4389484.295 6026110.142 0 6772590.528 0 0 6297066.08 6112311.022 0 1749139.128 0 0 802.454_23.6 - - - - - 802.454 23.6 4 802.5571_297.2 0 14694048.03 52517236.82 68135633.69 62667053.61 146205923.2 4411049.63 1477122.831 1338809.043 1320502.573 1359192.262 2562388.489 1325482.409 1291784.537 1296316.757 1315818.01 0 0 1276628.711 1230492.805 1229972.869 0 0 0 1243015.784 1240675.856 7869995.824 4152583.883 1335834.493 1321796.637 1223013.851 1233568.347 0 1361120.948 1274146.496 1401127.382 1456374.586 1403779.7 1289954.275 1273928.251 1242003.513 1316940.474 1269076.795 1286740.084 1255472.006 1228232.258 0 0 88978451.49 84499305.45 47729368.89 24348013.23 110180564.9 115633491.5 30330644.46 2920851.7 851463.9514 563933.5699 544637.2083 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2416445.581 1935005.454 2215312.98 2251124.284 1618206.936 1566295.292 1968043.83 1537959.056 1443302.784 1374447.085 2028142.835 1269316.087 2583957.431 2437091.055 1336250.099 1657202.994 2449663.535 2296430.661 2099444.912 1622050.31 1863231.86 2085850.14 2543083.326 2314477.267 2388369.182 3149042.375 1025920.409 991797.0394 313393.9871 1175527.61 1530655.54 947048.4048 1004172.187 1908798.699 1968627.665 2271745.39 1817093.826 1307780.748 2650563.242 1596651.116 1915894.852 2119500.511 1520748.88 885900.9156 1448461.897 2005570.547 1070415.14 1193184.016 710369.5828 676581.1457 425263.4522 1808698.399 1877894.842 1786662.328 1580847.325 1937734.203 2742718.53 1180152.395 1858880.016 1578809.294 1386773.525 1301973.09 2254665.808 1685957.625 3007658.004 2327336.606 941940.6221 2238811.202 2213098.281 895561.7392 1911109.289 1498413.687 1640559.646 2546468.493 809026.6296 1582485.758 1672189.556 805.4396_30.7 C08947 Gymnemic acid I M-H Unique NA 805.4396 30.7 3 805.5147_185.3 0 0 0 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2724402.397 3511720.691 4043806.75 3016476.849 3596593.848 3574821.729 3011512.032 5569345.636 3949795.188 6621896.137 2254531.894 6769423.571 3809580.729 3502810.389 3856517.777 12850766.44 3838163.793 3505129.809 4263740.434 9073377.885 1873104.415 2500784.089 3603237.384 2716199.425 2160773.327 4998312.004 958405.6764 1307981.125 4929028.696 4929723.645 5792253.432 5218064.747 5189612.806 3434188.108 2902201.5 5301104.416 6004991.856 13053974.14 5207074.179 4873655.778 4726800.597 5212372.388 3827652.7 6037932.441 2846177.198 5920797.223 1006959.796 892495.4641 5506913.058 5946180.497 5435952.018 2009883.293 2095133.834 3635433.943 4958107.646 3928998.572 956958.7303 6005017.787 5216829.915 5119862.741 5731017.53 5353991.594 4343623.844 3277467.244 5847571.376 5058674.034 4626115.964 3885974.484 1808194.039 5872790.766 2622389.083 1065347.99 1595652.828 1853854.536 2223348.856 1788632.387 3125623.505 4287962.063 4593639.909 5262638.785 4044914.487 6365061.04 4910517.562 6787207.418 4960361.83 2537566.697 4737163.792 3590092.903 4508057.067 4675778.156 5494480.379 4636354.61 4589764.442 5614267.855 3390614.169 1433569.647 2980002.272 4032917.545 6208941.176 4718877.647 5381854.775 8698314.255 8905189.061 4393883.271 5683021.535 4951153.913 5365454.583 3551991.9 12149159.53 5358961.584 4498002.609 4814500.221 4508964.415 4923795.242 3312715.755 2649352.886 3459558.82 1893455.276 1279142.39 1197891.989 1447295.875 1776692.496 1806039.079 1431505.106 5956277.384 1508225.951 4410392.238 3104264.868 3322025.914 5659362.934 6121986.218 4686485.804 5617235.305 4717612.133 5473199.077 8169891.028 9945856.536 3829937.851 8672106.014 4806755.336 3834783.405 1949434.232 1802050.463 6966439.849 6531616.874 2601550.001 1941654.606 4552059.817 5886031.843 5412821.381 5106108.215 4551257.008 8512219.345 4760325.402 3514584.207 6809506.491 5929253.146 3728951.408 6693991.21 2814341.582 1629651.764 4678719.221 1932139.581 1795920.804 7114166.654 808.3969_29 - - - - - 808.3969 29 4 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4270552.815 7430535.244 6185320.632 6284524.296 8102632.641 7134292.517 5090482.043 8393342.759 3234711.159 3351689.475 3134805.358 3328354.741 5189250.961 1154069.093 6513341.221 6631901.851 5332620.943 4964386.953 7866598.132 6251543.719 5081586.74 3495257.076 7141724.086 4416156.978 9306428.062 6318867.507 4630261.406 5640338.705 7832726.163 7754431.604 5965608.363 7671861.917 1980922.311 3092458.239 9306179.318 3999054.235 4705125.601 5753772.379 7486104.288 7748737.63 7725897.224 3330697.547 5445931.174 8638537.258 8546015.944 3424938.505 10415361.84 5798957.561 4907779.244 6747363.403 8722507.2 4143091.253 6509076.504 6693465.853 7064847.815 4042019.682 2887147.607 3707516.297 4609748.18 2560118.68 3276856.792 1558394.056 7021039.082 2985657.587 2849399.995 4177382.181 5226933.418 7491077.147 5903196.02 7268069.298 2709168.804 6351612.162 7234126.939 12769922.2 7790907.605 5386150.414 5120977.742 7024641.429 6429369.438 3869255.496 1807683.535 8208530.126 5859311.259 5535228.55 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1161531.656 0 0 3723078.277 657156.0726 0 0 3361248.712 10056894.28 2131480.747 0 4202661.013 0 0 0 0 0 0 0 4248852.912 0 0 2155050.77 490783.7148 965203.4168 247299.2714 1214304.037 0 0 0 0 0 0 0 0 729161.6748 0 0 0 0 0 0 808.4431_23.5 C12662 Leucomycin A3;Josamycin M-H2O-H Unique InChIKey=XJSFLOJWULLJQS-NGVXBBESSA-N 808.4431 23.5 4 808.5052_228.8 1509814.334 1148310.992 655036.9884 320710.1693 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1218079.209 939747.7203 464053.88 565256.5279 675330.0613 1946347.665 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 934215.6581 855605.0052 507229.1824 366570.2821 462952.1883 397942.4194 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1156799.221 1161471.836 999413.9327 423770.5762 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1258709.839 996097.1242 1286197.976 1354648.28 808.5052_228.8 - - - - - 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499742.3307 418394.9975 584949.1343 447117.6548 503845.7924 529794.5046 452012.9076 447166.1383 389986.2233 257703.5785 514498.4531 409702.9251 5724329.562 1582724.536 3088338.746 824872.6791 367226.8574 299963.3435 330613.8581 354986.562 173144.4376 388399.9985 347624.7895 497463.4149 422699.6815 744457.6196 349835.7753 414431.2891 1757460.946 434010.2053 396912.4097 515641.1912 451765.6948 548769.399 470005.9806 418986.6144 325429.733 332588.2337 437466.7517 326280.3259 527017.9288 363814.7622 443561.6641 1679355.961 226046.9618 1442223.911 482640.7807 459616.8939 370430.5874 455311.6068 279288.4266 380481.1965 557965.2479 752143.0527 355467.191 422072.7339 221431.2105 297751.8947 0 1203471.243 2319537.995 1373868.449 493828.2555 2134114.49 379913.0463 340647.4454 356001.2933 351461.9467 514325.0597 407095.9002 318448.0994 357112.3848 270012.4952 159440.1961 359582.5731 338091.2238 0 318933.5566 748039.4681 134840.6356 96504.19443 388203.445 413309.5697 372397.1766 353093.597 481925.3755 1220257.472 254088.3038 405499.122 273680.9554 622066.7483 316002.9181 466128.9723 334875.1841 3098273.232 471826.9008 674693.8952 408172.8078 524316.3943 1995453.808 749767.7051 649151.4096 253385.8132 0 3443170.891 1009065.207 318656.1853 809.4315_31.4 C08930;C08941 Azukisaponin III;Dianoside A M-H;M-H Multiple NA;NA 809.4315 31.4 3;3 809.5724_294 0 0 0 0 0 218259.1923 164309.0803 208903.5565 223605.0639 275358.8547 256463.7152 257680.1281 311833.5764 221137.9881 588983.2004 210822.6335 238531.8996 278110.0245 234768.3743 210646.6971 200423.2765 213459.1563 198585.6782 198272.0211 242555.7243 251734.3421 183566.9085 194920.5764 178511.2599 166559.1197 156485.6777 157415.4729 189882.233 180914.5226 251638.8029 204309.741 183494.6231 493827.1911 242666.0451 139779.4685 163509.7953 355635.6176 226313.3311 127469.8673 131006.6221 149844.4382 0 0 0 0 0 0 0 0 276326.0927 232223.8934 224768.2142 265944.6283 222327.7883 235205.3321 231135.4316 245438.3871 298782.8573 250461.023 241668.9021 243057.4007 229694.8761 329942.7729 205255.0288 247724.3461 188626.551 329555.0912 257399.7301 225930.1235 197025.122 160826.4803 287481.0275 572209.7539 153933.7725 148954.8644 140107.4685 114729.4618 150532.0928 137666.664 263462.5568 161264.1366 162295.0518 155482.6062 142777.3233 220749.4241 310726.9742 433044.1432 177046.6429 152802.908 623593.4785 134276.7208 516906.8098 0 0 0 257067.6902 0 108550.4593 0 448898.2422 279276.7628 211787.101 163884.2986 407718.3186 235236.951 205253.2267 140876.7027 151487.3939 385761.0356 227952.2506 293045.0445 322236.2482 248911.136 325221.2199 146306.8886 181513.2995 348091.8891 301691.55 229563.574 225375.3012 134399.1241 660001.8901 0 114332.5341 184709.9887 0 250271.9678 128385.3769 121187.9593 119306.8381 243116.2446 199042.0389 269554.9601 227437.9639 120223.6312 162929.8669 241124.8033 219255.1275 404882.928 0 0 477667.5351 0 212675.2854 0 125611.7636 182067.5276 149170.5743 282360.1924 264077.6455 164691.6411 156535.2874 143584.8628 244660.6961 164008.1277 272622.1371 162000.2353 150201.8754 233931.5463 161193.3736 150916.2617 179774.8859 277349.0054 263380.0597 255703.745 240565.3596 164110.6547 158469.3718 160731.5713 163279.2382 216066.5744 545250.3512 184219.7332 194329.413 384345.2708 212674.5675 207796.3497 153926.8797 183874.5302 613544.6818 422902.0308 206117.0033 0 297057.166 402575.2619 0 809.5724_294 C08670 Cassaine 2M-H Unique NA 809.5724 294 4 810.3929_29.3 4786272.133 2395136.756 2367236.205 2274719.047 3371787.64 3209110.923 5138324.312 6521009.963 3981316.997 5634860.324 5396346.915 5289772.558 4951952.399 5060492.351 5203801.472 5780408.236 5071715.984 4845782.514 5874083.011 4504014.392 5416154.465 6317785.667 4271975.449 5854988.611 4563567.671 4557480.261 4578192.874 5234891.035 6561568.509 4449780.863 5474355.954 5468245.965 4734550.27 5050844.033 6189021.435 3396767.215 2641069.045 5460241.019 5833366.418 5467417.667 6510533.024 6009934.546 5729862.053 5329244.447 3146611.831 3418258.777 2324145.35 2096724.298 1804260.234 2199813.517 2607605.55 5378108.474 2256757.239 2829839.839 5127321.836 4954897.828 6298812.21 5633005.172 5120984.983 4522571.566 4842476.105 5111592.553 6204095.639 5483166.741 5461073.389 4906543.974 4702478.517 5011080.477 4848576.638 5694233.538 5091302.475 6123841.446 4528651.851 2506549.803 5608078.623 5700375.559 5593321.509 4008085.939 4446288.029 4407945.62 5119484.743 5278055.431 3691704.307 5838625.634 4949527.501 5308851.834 5407763.433 5724460.381 5751683.093 5810461.953 5191368.13 5677007.335 2905027.073 4583039.855 2497724.941 2499195.641 2270847.543 1637422.593 2006350.684 3001561.172 3361483.213 2714094.741 4928042.349 4506812.037 4923004.089 5129156.176 5157502.253 6482482.352 4198866.664 3135086.708 5882937.722 3200266.876 4616581.903 4855555.47 5157797.231 5692970.886 5542232.366 6045930.531 6142587.579 5128984.887 4562449.704 3415643.903 5196168.755 4912756.28 6483661.224 5139919.242 5710560.15 6008119.085 5221489.999 5063616.752 6431509.446 5375016.396 5360110.081 4950010.081 5529949.587 5546137.617 5827205.204 5772784.28 5764704.163 6139335.172 3439955.132 3667612.158 2768123.403 2461810.661 1729613.27 2647097.076 2556657.09 3031831.856 3462446.734 2838316.357 5342812.048 3225316.73 4840920.522 4831995.629 5445667.859 5190456.383 5143247.754 4231446.93 4360519.512 5463066.591 5044756.023 6545960.33 3921251.373 4132491.495 3562857.195 5515055.403 5602508.773 3024440.882 2996090.006 6176994.825 5757898.323 4724061.373 4707579.065 5027980.445 5515511.118 4287192.313 6467057.36 4740864.913 7218023.02 5915595.41 4148147.591 6066340.926 6065223.774 4483208.42 6109241.399 4261484.851 3648998.013 2994555.421 4441790.603 2927419.823 6823202.588 810.3929_29.3 - - - - - 810.3929 29.3 4 810.4829_23.8 0 0 0 0 3104676.677 3686550.031 3933112.014 2749816.252 3617300.28 4199514.446 3430114.457 2383516.318 2508433.914 4267289.786 2265552.089 3846830.146 729693.7452 1671536.485 4311570.477 4048923.435 2810371.911 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349966.7035 420554.1231 466650.2916 556807.4726 474187.9269 633920.5903 503035.1902 544809.1906 553442.2453 571716.9074 473392.0276 513055.5691 441569.5898 420889.7434 0 0 0 0 0 0 415362.4027 670299.3219 743748.581 624233.2043 872881.2655 394179.2817 867754.0652 834850.2998 697401.5672 500718.4421 810029.9125 582609.8141 827730.5985 708157.6888 627434.7432 305598.8594 590695.7304 698392.3183 634061.1842 538897.4706 663391.9848 459819.2902 510882.3129 407249.412 307757.1907 539647.0909 787890.7294 378589.547 522525.1187 443902.9714 550321.9896 418051.2216 476419.2356 433824.554 455242.0371 439875.6656 396894.3288 442114.3739 488054.4267 0 0 0 278754.6663 824.7237_142.6 - - - - - 824.7237 142.6 4 824.7273_26.7 476649.6455 0 0 0 463395.9194 483282.7266 322535.4472 611537.6299 1139163.581 461758.6102 746115.2425 593643.5686 335471.0454 656551.0618 526767.9676 993556.4638 448793.5929 374788.3958 528986.4386 352728.5834 560290.2813 220292.9521 409230.4589 330603.5141 213108.262 262903.3747 354821.8893 653203.4305 543860.2235 309496.6146 471018.4199 470914.918 412149.1056 517530.356 493672.2315 289425.0016 493004.4169 357561.3466 490501.3826 282398.3724 252200.6896 354967.3804 408715.6239 264209.0498 359274.0758 340635.9775 0 0 0 0 0 902137.3075 434178.533 644980.5547 524173.3219 949482.4251 1036900.029 318527.0937 474336.356 365642.7488 554410.2132 540823.5716 425096.2769 882713.8336 370060.849 326122.5848 429255.0466 571737.4719 415724.3483 483612.5173 351386.2096 582482.8565 531486.726 528074.6575 571632.6967 486660.0061 378557.1224 337141.9969 307078.6248 692697.3635 199660.8098 593368.0994 687540.1478 415225.5993 285022.259 295193.9876 391069.4627 273133.8291 340036.3527 455162.0196 440957.1568 398667.7984 329680.2008 301656.3894 1221835.612 790799.6672 0 0 0 0 408127.7562 446136.904 350336.9444 281775.0329 520438.3901 455792.6145 593192.2162 850191.6042 496551.1121 383567.3324 614612.0602 298994.5239 472858.6819 688453.6592 433413.4898 282947.9559 340080.1972 253550.0878 293314.4009 326046.9296 469911.4157 494034.5825 335991.4598 314733.8613 1065663.843 871149.6433 324574.4471 269065.4269 391329.4129 577913.9166 525767.9403 365705.7639 308603.8238 478359.2994 349730.9214 1053043.606 790431.6012 340897.1775 809926.7469 559920.7874 328572.281 371349.4488 0 0 0 0 0 0 512531.8063 394575.7247 326453.57 466329.8424 347672.8713 413861.3833 372751.9921 307093.8506 482598.4214 920501.1318 311940.0517 274756.4776 391410.5234 380813.5646 307613.1718 341218.8352 324611.0102 327060.689 302950.0321 391023.4963 402680.0016 656263.4186 1263979.37 562919.0985 653368.1808 956514.0682 270997.5958 294213.5511 344158.8678 457269.047 500728.9712 370509.5639 447249.6426 366284.5175 503551.0442 500865.7447 729883.6882 614134.4975 1087002.244 0 0 0 411497.4119 824.7273_26.7 - - - - - 824.7273 26.7 4 825.3947_23.9 1169458.924 0 1861793.486 0 1006443.634 2061265.512 1086650.524 1924017.949 1235723.951 1449753.347 1053405.935 1468425.83 1699561.034 1185614.812 1100696.407 1044526.11 1626810.15 1444754.62 1546826.286 1316080.441 1283970.213 1654202.37 2917392.834 1609070.229 1156126.698 1445312.809 1199763.093 2073227.49 1655321.246 1090734.17 885433.6265 1842375.752 1663384.392 975204.2799 2042996.873 961317.9859 1974352.362 1368975.78 1602575.507 1477918.04 2157883.409 1318996.011 2229750.93 1381679.263 2687831.548 999749.6112 0 0 0 0 0 0 534092.8919 1358784.988 1745393.686 1854997.898 2944728.439 1358213.99 1390967.836 1820116.532 2473913.593 2432638.308 1562619.995 1299271.2 1443439.733 881653.8291 1700948.572 1425376.315 1650931.968 1308743.777 974089.923 1091813.982 2545628.761 1882931.068 1592873.752 1154862.281 834585.2787 1402372.027 1772273.821 2269813.908 1662323.855 1792969.194 1604350.816 1398887.991 1762737.205 1592847.884 1456799.829 937783.2694 1602576.936 918666.186 1592149.121 1473863.527 1103627.651 890838.6982 0 0 0 0 0 0 2067449.845 2553131.418 1851102.835 1585003.163 858055.6653 1855339.593 1531582.293 2172762.813 2431585.499 600140.0867 1185561.19 2756362.915 1659676.61 2045250.149 1352794.28 1439935.608 1305597.992 1667754.715 2546891.863 1981411.459 1506665.251 1184750.244 2644983.999 1959000.721 998155.0663 920531.7043 1379112.345 766143.6561 1950148.639 737490.0872 2312239.381 2076351.061 1166694.654 2230579.073 1143567.027 1897263.097 1464179.748 2739012.983 2631329.415 1931753.322 1518415.306 1281318.991 0 0 0 0 0 0 2161814.324 1628145.163 1926877.43 2161933.619 1082126.719 1685442.614 1858798.83 2245324.747 1974173.7 852158.3142 881717.4587 1060678.707 1368643.567 2811540.43 945530.588 1588143.175 1228238.655 1513657.719 1161269.224 1276313.529 1274885.634 1702337.391 1930257.296 1760937.522 690390.5356 1386552.805 2235129.144 2240095.812 1356780.797 2060700.641 0 2885837.837 1895788.626 1726804.426 2289450.6 0 2473932.645 2038076.073 2467336.829 0 0 0 2096113.651 825.3947_23.9 C15725 Nostocyclopeptide A3 M+Na-2H Unique NA 825.3947 23.9 4 825.5814_247.6 2312840.822 4057866.429 2233730.423 1866715.036 1311479.385 579901.6717 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7536885.285 6103506.1 7236605.923 4370511.675 5395551.401 7080891.711 1452884.423 1155066.594 249416.9596 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 766736.0176 0 5179348.131 7625752.768 3830832.44 3273724.531 5919492.166 7109482.309 569208.8092 490351.1855 421488.5162 454843.0139 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4995419.598 4437075.974 2792785.965 1497559.594 1887822.546 5871942.357 804277.6123 1014180.979 703209.8363 965799.217 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9056956.263 7801653.901 4688715.149 2410116.8 825.5814_247.6 - - - - - 825.5814 247.6 4 825.5818_295.3 0 220700.7448 291071.6791 512493.2362 1479854.242 521983.0584 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 561255.9915 1378957.931 681366.6288 310130.3894 1153961.377 1018567.729 25687.62205 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 692763.8111 486937.9564 574440.4728 198403.2738 353726.5259 392135.3491 912037.0054 364079.951 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 389991.1474 1175695.102 535235.828 366242.682 426168.1847 373784.19 67846.87876 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 549649.1045 825.5818_295.3 - - - - - 825.5818 295.3 4 826.3685_29.7 1998622.256 6790708.827 3034633.32 3118730.868 0 0 3240215.409 1884540.682 0 1136510.43 919054.5537 1003527.009 813612.0098 1061000.968 1582583.065 1417724.305 1262098.205 1301691.933 1579320.397 1220390.172 1198894.177 3338637.215 1124315.425 1082493.608 0 0 0 2831930.907 1095858.787 0 2127625.225 2583586.53 0 1921332.825 1627959.788 0 0 910925.5673 2348741.859 1313524.842 1433179.995 1026131.863 0 0 0 0 3347751.82 2566289.861 5402479.107 2346535.706 4634771.663 6075752.476 1999876.095 1259754.295 1584095.571 1384689.884 1809462.961 1717643.774 1362358.398 3649318.767 4633914.4 2659777.168 3981923.994 1772293.931 1299457.974 1402345.698 1233890.509 1501995.229 956840.3284 1467589.557 1117492.186 1162909.351 918793.9541 900438.3268 1364320.293 1265959.678 1504347.726 999463.2144 837621.7805 3869596.425 3513283.72 782378.4344 0 4386925.644 875851.727 1144199.196 1492802.932 1697516.221 1493977.759 1114818.037 1198990.809 1228533.504 995823.7565 2321516.566 4479372.141 2938435.25 4481133.226 4503791.994 3133849.961 3529597.942 1177029.159 1342638.165 1515075.644 1243290.332 1190976.238 1756175.833 1350396.098 1502744.232 0 0 2002672.652 900997.5999 1428749.489 1070780.505 1590679.41 1237366.958 1621424.701 2068905.402 1567651.818 1472327.095 1306747.25 1602739.883 1056246.146 1692665.391 1976588.323 0 1626049.487 2204760.222 0 1486427.73 3204941.893 1372639.297 3594294.387 0 0 1466722.647 1862912.472 1113714.724 1733288.139 1733910.118 1441180.195 1365949.247 4633762.568 6871126.947 4122395.285 3314330.839 1814276.665 4921248.311 1438828.246 1269957.471 1217306.317 1043259.25 2129522.001 1670654.018 1261161.219 1529608.34 1497096.856 0 1679005.692 2819505.114 0 3110827.83 0 0 0 1373046.203 1497445.502 1398409.821 1235788.288 1601146.149 1723174.469 1218580.754 1633093.684 1315275.259 1233771.697 0 2746514.82 1391960.643 1930526.866 1476155.735 0 1573484.199 1361792.663 1192136.271 0 1300531.843 4378921.026 6223070.925 2417907.614 4904074.928 2271493.003 826.3685_29.7 - - - - - 826.3685 29.7 4 826.5051_23.7 2383803.973 0 0 0 3388257.18 3230152.893 4023173.018 3639768.77 2979625.426 3360830.208 2420195.647 2199032.87 1444824.225 3629433.973 2778726.926 2355527.379 1130445.467 2217796.179 3591837.534 2009743.146 2681788.146 4439040.006 2710659.565 3216417.192 3015894.992 2338864.699 2550068.677 1795014.945 2639317.641 3030021.501 3042074.885 3438805.891 2196699.206 2771304.599 3008048.913 3463883.483 1749416.466 3010352.654 2958221.367 3184334.982 4076997.2 3457750.55 2687330.484 3774963.496 2895806.364 4682029.991 0 0 0 0 0 0 2974121.653 2507566.945 3425569.744 2838819.224 3534738.925 3124442.012 2902136.814 2906699.611 3020906.37 2920707.579 4481767.239 4231918.593 4041374.067 2644787.232 2876698.92 2598263.224 2932654.719 2735103.915 2910356.805 2712143.906 2883718.959 3113562.556 3361202.435 3708428.706 2766411.593 2509531.44 1907386.453 2148045.667 2224755.767 3220919.769 3040886.57 3273184.352 2281720.764 1485847.691 2673625.434 3829992.668 2994075.094 3439310.121 3238294.405 1987054.191 3999078.75 2751047.325 0 0 0 0 0 0 2834220.423 1583235.465 4168700.763 2183132.708 2656766.342 3590081.713 2568534.922 4110431.891 3196178.901 2193892.807 2050684.512 1548875.959 3004913.687 2436640.766 2815143.827 4177861.841 2930345.009 2715675.584 2774137.226 3950361.775 2139025.839 1940260.627 3047962.055 2681224.2 0 2401387.792 3256646.597 1797494.386 2480087.849 2109479.687 3491722.591 3242661.07 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2559847.354 436743.3743 0 145924.7939 488617.0279 538644.5343 109336.2983 0 0 0 101586.1042 0 26392.24411 0 143892.029 137456.7419 60449.79801 0 0 88211.94848 48731.99277 0 0 0 0 49971.87124 0 0 0 187816.1542 223163.4997 0 0 0 0 78365.08806 16498.01397 0 0 0 0 0 13400061.12 8109032.525 3656881.778 8804010.162 2740140.075 3979248.318 3044302.629 125030.9759 0 83239.68595 0 0 319754.463 245027.4931 0 40386.42379 0 0 11887.31157 279088.1625 59922.72202 72369.75934 0 0 88134.9004 0 194232.5583 0 46234.72844 45287.23149 229343.4542 0 403216.2287 48178.01075 31122.50638 0 87565.88019 15446.85736 0 0 0 0 0 0 165305.1894 1293939.427 878.5825_218.7 - - - - - 878.5825 218.7 4 878.6909_26.3 1593993.588 0 0 0 0 1149246.506 578434.9894 1369074.509 1393047.533 3002448.978 2156740.828 1362530.876 3164804.024 2554689.83 0 1855645.911 2031276.216 0 2211089.729 1210848.981 2163433.157 454794.3149 1581019.464 516709.4405 0 0 0 0 2066061.01 1709049.766 479939.0578 2909021.81 1699924.177 594338.8428 0 921168.392 439793.5775 295937.7285 135168.9658 872775.8242 720476.6894 657577.1184 1656105.631 0 18716.22555 1175910.165 0 0 0 0 677229.3421 0 1107979.578 645276.8271 529827.6529 2572657.626 2092491.733 1166178.06 1462267.34 624535.0798 2779816.226 1754844.913 3332487.648 585333.3581 370322.7966 720513.4065 894652.0746 961772.4351 1225124.119 924232.8073 532809.1132 679243.5876 664869.8025 833528.0996 654758.1862 603576.0024 294404.9934 612069.5677 467400.8518 973488.2547 912480.0609 508110.4207 1234936.666 879310.8823 876373.6574 1255190.671 580333.2288 1275008.477 1758633.571 554553.6559 554516.7291 1157715.652 2068158.848 1772239.97 0 0 0 0 0 0 741796.6147 449335.5601 1506670.36 1008123.142 0 373056.5596 396325.2913 627912.0835 950879.7853 407217.5742 521127.3049 905712.6554 749830.488 651902.2606 1536448.393 885006.0216 2027670.584 212653.682 5650774.514 1124252.604 548482.272 558076.7787 423138.9028 370855.9448 1838230.235 2454592.895 921240.7843 2016100.737 2420001.099 0 2011730.355 956183.8535 1232606.271 769390.5429 1231910.243 2381848.999 723226.2933 760174.8982 1432963.45 285578.1026 599109.012 1274086.448 0 0 0 0 0 0 520806.4799 763698.8711 963912.3822 472997.8645 639466.1135 556968.8134 1545813.279 783820.4303 2045828.189 1868389.38 1409159.891 472660.8662 1306784.579 953120.0977 1733958.398 1133605.694 725034.0663 930891.724 602816.829 491053.4401 730755.2739 704691.3879 1616243.912 759647.4153 594021.9496 492529.9642 1093082.51 1992260.698 480313.9194 1205408.186 3653537.551 4460563.667 1710825.995 1025484.445 711241.5768 1429687.171 687310.384 465447.8948 687624.0915 0 0 0 450207.0601 878.6909_26.3 - - - - - 878.6909 26.3 4 879.5509_170.1 0 0 0 0 0 0 0 50718.61896 0 0 67845.82027 52258.284 62463.56992 0 0 0 0 0 88722.08436 0 64489.57131 78854.01726 0 99407.46539 0 0 70985.4503 51398.7217 158689.9947 589581.5087 70224.11547 65507.18093 36639.2535 0 35111.39879 463071.2599 0 50885.98012 35198.7761 0 36312.02066 51445.19491 0 60669.55048 0 0 0 0 0 0 0 0 0 0 0 0 0 179808.8644 103597.0061 0 0 0 0 0 0 0 0 0 108665.346 0 43520.1295 75068.91777 0 0 160280.6232 223337.9748 224978.577 0 95437.0936 0 122778.5467 40856.18625 193006.9482 62696.8815 82510.52807 52510.39924 63627.80109 115773.6641 0 0 0 87945.68102 0 0 0 0 0 0 0 0 0 150260.2511 108212.6059 123114.9154 0 161790.0685 0 89087.34982 99854.2997 254046.2031 0 0 92595.52364 0 0 0 68083.66445 28098.61595 155673.8341 91671.16754 0 0 66080.50189 138007.8406 39060.68161 0 49709.93642 74298.82528 203156.1769 0 29269.3106 155210.483 320738.261 202549.3238 69203.13633 110925.8492 0 74158.4514 168904.1695 157275.4257 0 0 0 0 0 0 0 0 0 0 37110.18348 0 0 0 74769.42778 0 361913.7428 610376.608 0 0 71448.80462 56405.77069 0 0 168775.4321 54260.27192 144522.0797 0 0 51165.33716 0 69891.98362 61551.46656 43819.05052 78797.49403 54112.15853 63069.32842 56006.91146 24661.96563 48628.70235 81433.67202 127744.5916 62429.1628 0 0 0 0 0 0 0 0 879.5509_170.1 C04509;C17432;C18321 di-transpoly-cis-Decaprenyl diphosphate;ditransheptacis-Decaprenyl diphosphate;all-trans-Decaprenyl diphosphate;(2Z6Z10Z14Z18Z22Z26Z30Z34E)-Decaprenyl diphosphate M+Na-2H;M+Na-2H;M+Na-2H Multiple NA;InChIKey=FSCYHDCTHRVSKN-CMVHWAPMNA-N;NA 879.5509 170.1 4;4;4 879.5797_200.4 0 0 268387.0807 143898.2404 0 1474657.124 0 0 0 0 0 0 113743.3701 42345.36956 96234.7416 0 30224.81589 0 73824.46045 0 0 0 0 114508.3244 0 0 0 84822.99547 0 109286.1212 101020.4309 0 0 0 36995.45988 0 0 0 0 0 0 0 0 0 0 0 0 0 769255.47 291481.5462 141836.8118 115362.0175 819911.6887 1167277.712 1042652.203 0 0 0 0 0 0 0 0 0 0 34923.48859 40093.88222 0 0 0 62906.94232 0 0 0 0 35726.63149 0 0 0 0 0 0 0 0 35681.55229 0 0 0 0 0 0 0 0 0 0 0 0 687680.789 0 0 0 0 0 0 0 0 0 68343.8092 78967.17081 376116.8892 0 0 0 0 0 0 0 0 48444.44679 0 0 0 353990.9427 0 0 0 0 0 278383.6036 91400.9508 0 0 192950.0653 386656.2361 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136949.4189 89969.99457 0 0 0 142061.8049 355898.6788 0 0 0 0 0 0 0 0 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540589.4693 383251.0014 1477196.685 452597.5748 446158.8284 498149.3802 105538.7225 303935.8257 301402.8732 761647.9283 538633.1274 827079.2341 379790.046 912265.5887 859065.4035 875604.0936 653781.701 237153.6407 393955.1158 724520.9246 403915.5361 1042564.078 740006.2992 523937.5241 573815.4161 836763.1913 451355.2137 825746.4411 661317.2563 651356.836 820117.7055 593452.473 323091.8714 499973.9501 997122.0825 922785.8251 2335765.321 0 0 0 0 0 808626.2848 781983.1577 674081.9335 557670.5441 642518.3411 1061798.211 786549.6307 617168.5015 822125.7229 835001.7948 866187.3854 1159902.717 1270105.917 595290.657 516533.3451 585577.386 461852.2027 539886.5971 595066.374 522696.7367 611186.6444 672213.2986 545367.1846 491193.1678 468653.6006 553486.4649 653631.7707 670715.3455 540532.2161 610653.167 469063.2246 471274.4328 561586.1278 308272.7799 529416.7368 584357.298 508187.1465 448025.1239 917089.6806 497908.7759 474472.3693 548300.7248 833865.5933 3181601.322 0 0 0 240726.3696 760044.0741 774860.8785 558385.1525 711860.9725 476676.3291 655738.308 894119.88 559474.3003 579786.6641 527149.1192 1334359.91 542667.7508 585606.4384 423680.3337 601389.7561 474774.4721 550919.0099 574500.35 453375.7709 539699.9955 808791.0389 812801.4431 731068.6037 517169.9909 2374747.204 2310686.254 685620.7628 450306.0757 412959.5221 1253213.417 476926.7079 496316.5024 494692.617 604969.9176 490636.2249 582430.9709 529194.5608 576586.9252 476197.799 595753.4227 607889.8965 631235.6761 263613.4195 543250.7758 810198.9087 0 0 0 734868.409 960345.5559 553976.1155 1062772.876 747283.8765 1078802.384 1022471.181 483330.162 904286.2535 341308.2038 630399.8199 229365.501 530726.5745 332780.4021 251875.2186 578022.9643 652301.3532 576150.1245 379290.4061 1027265.375 889582.3344 681614.3423 1224986.783 529981.5775 606761.11 270743.3032 551330.1114 348437.9864 499324.6045 654394.9328 2573711.367 310920.8324 1085313.635 366290.8977 670930.8778 850999.4207 671705.1919 572112.4245 765485.7177 0 0 0 1462737.986 880.6853_26.7 - - - - - 880.6853 26.7 4 881.5177_229.7 2792818.892 1142735.971 559057.6443 542265.5253 0 0 0 0 155870.049 0 0 132461.8288 0 0 0 0 100706.1868 0 0 0 0 0 0 163480.3694 101951.5867 0 0 0 0 0 0 0 114969.3722 109971.5601 0 73994.82536 0 0 0 139054.9813 0 0 0 0 0 0 1617257.305 876669.5524 724986.2856 1041539.132 712118.1759 1623798.13 0 0 0 0 210848.8922 0 0 0 0 157603.4924 165868.9456 0 342192.1691 0 0 117475.5009 0 0 0 84853.37998 87968.0052 56367.97906 0 0 0 0 0 0 0 0 0 81742.74814 0 0 0 0 0 0 0 0 186413.8282 60669.89883 1423302.354 2300742.238 1445768.683 554511.5617 1321003.868 2005836.595 0 0 0 56640.02365 105692.5714 0 0 0 0 80534.95619 0 0 0 178756.2131 0 591893.5553 38075.0207 0 0 0 0 54547.74788 0 69373.40815 71742.36737 0 0 0 70936.09804 0 0 180069.8879 0 0 0 0 0 422954.9783 0 0 0 0 1360469.448 2048919.183 815266.2878 1418275.866 1024757.699 588092.9829 0 0 0 0 85540.23615 0 0 0 0 0 134781.9846 0 0 0 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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655991.5721 169065.0335 0 76569.70985 0 0 0 0 0 185790.8907 0 0 0 0 0 0 0 100718.9402 0 0 107770.7056 0 0 204912.2733 0 0 0 0 0 0 0 0 1420770.016 0 937.5948_180.1 C11995;C11996 Neomethymycin;Methymycin 2M-H;2M-H Multiple NA;NA 937.5948 180.1 4;4 937.6179_206.5 0 0 0 0 0 0 0 0 0 0 0 0 229596.5397 182608.9561 0 0 0 0 0 0 0 0 0 98928.82675 0 0 0 459116.9295 0 0 108124.2575 0 0 0 0 0 148558.0438 0 126122.4907 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30250.44964 0 0 0 0 0 0 126924.0864 0 0 129518.1466 0 39123.55737 0 0 0 0 0 0 0 0 0 0 0 70115.00885 0 0 108674.9988 0 0 0 0 267514.4366 0 0 0 0 0 0 0 0 0 0 0 0 120669.0157 0 0 133392.4477 106856.4656 82106.95259 0 0 0 0 0 58769.02777 0 0 118244.1111 0 0 0 0 0 0 0 0 0 0 97053.77668 0 0 0 146921.5544 133568.4428 74381.55611 0 0 144653.1315 162117.5485 223398.3639 0 0 0 0 0 0 746889.3705 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 177426.6907 0 0 0 0 0 0 0 0 204774.2218 0 0 0 66793.22228 0 0 0 149728.6278 0 0 0 0 0 0 0 0 0 937.6179_206.5 - - - - - 937.6179 206.5 4 938.6401_26.2 0 0 0 0 262491.1116 897092.7521 2417972.979 1541208.056 138302.1382 364049.2849 0 548184.9832 4975997.073 1485629.584 3697674.778 2609321.163 0 447046.9204 1035089.145 750194.1194 2774063.647 160372.7911 2566890.122 511096.4415 697532.9637 937970.068 1983107.587 816325.8042 2019259.249 236907.5148 1351068.809 716033.3847 1637998.612 747039.5187 818261.2122 1044587.602 2442060.61 0 1627303.004 1587432.586 1579800.343 1059422.312 1012290.017 273396.3028 0 635186.0453 0 0 0 1414550.056 716426.1638 0 2372630.779 1248206.334 1866242.113 2199989.607 662054.5436 954289.4719 1503656.989 1351630.524 902416.7019 446281.1211 501108.8967 0 2357032.973 697218.7277 787991.4266 3337275.127 795272.1274 1118102.814 1157936.882 956313.3709 481256.9415 479273.0597 641358.7919 968447.8722 655556.4009 384268.2412 1060090.439 561952.5878 649075.2352 1489277.888 2217097.354 556185.2639 1484313.333 0 3466014.829 3277864.981 1158737.629 1075460.673 1194791.488 2452514.764 1590304.685 1449340.342 0 0 0 2141184.641 0 0 462055.3898 499918.3399 663193.2501 3694117.83 2867225.523 738872.5739 859587.6101 2149493.665 505898.7468 683177.3513 1664419.117 842300.4836 1795319.192 2529280.488 1218031.314 379231.8571 1369097.948 3471529.927 2022961.846 848504.2547 520692.2144 618129.5919 423458.5579 518622.6032 4622520.72 3171102.367 478791.2949 2138963.353 0 0 2294333.239 849111.1651 0 651539.8403 1641430.029 744753.7529 1231003.038 755727.1475 975334.3642 1659336.824 378060.7649 1201075.487 0 0 0 3755133.414 0 1507041.015 253274.2246 350170.2874 1595662.908 318107.0124 1036672.3 377962.8699 503532.485 129128.0519 898001.8248 652652.1373 3488123.57 1181771.294 1646811.788 1900704.87 1343641.612 1082234.881 365640.9921 2187209.915 3143997.077 1034922.058 365291.5286 484011.8786 2320861.604 1091583.029 188885.9426 2262096.906 1916742.357 1590636.263 2482550.427 1384245.357 786630.9917 1738249.311 3916686.253 1169432.235 1093178.279 1987873.164 2414579.048 193018.458 462492.8236 100638.7356 0 0 1835550.218 938.6401_26.2 - - - - - 938.6401 26.2 4 940.644_26.2 0 0 0 0 1092770.265 0 631961.2665 1413790.538 0 1936420.71 737055.5489 1377419.734 0 1969233.372 1324310.998 0 0 1301650.653 648242.3845 0 0 0 989824.204 794747.3219 2068655.389 0 463581.2212 0 0 564570.8148 1358377.445 1735761.986 2138188.264 960720.299 1592915.831 952032.9865 1116336.091 2351588.738 1304898.731 807378.6312 653005.1655 2120400.588 1443409.513 1701170.667 2201191.573 677048.2361 0 0 0 0 0 0 3226086.707 1928104.312 1039949.262 752504.8011 883878.2085 1593066.07 0 1579867.434 1947408.889 2107752.759 1305142.647 1987644.287 1094722.39 1421983.074 1088559.608 805867.0884 989752.9701 791369.4901 1250758.881 911209.8161 1427684.094 1085984.288 1113214.993 1783223.007 808270.7419 1526854.375 482559.4749 852048.555 593372.914 1500556.041 1803410.814 0 1641927.035 1691108.236 2121768.611 853007.1334 4281142.519 1338545.142 1889347.733 2198399.195 1165825.749 1092285.156 0 0 0 0 0 0 719922.7496 675764.5189 1477991.846 1886555.523 2160642.543 1469448.712 749106.7312 823370.4948 2553009.513 496887.9541 3851730.516 1494014.334 1059154.179 0 589557.516 2249159.183 754190.5282 556138.5299 1942448.588 600043.2015 1098652.003 968928.0712 1193492.448 1351011.179 0 0 1398098.594 1564955.139 1053956.856 1683494.315 0 0 634863.2527 1022388.285 2001920 2425460.669 1350377.373 2556775.058 734168.3131 928747.264 2067510.834 1581499.188 0 0 0 0 0 0 1197001.171 814177.2221 4329535.119 387640.6129 1164540.647 644380.569 1363658.29 2174347.801 1054149.266 0 2446495.982 2083759.993 617126.1468 0 4133443.994 821989.0983 1484095.207 1443957.608 1258900.758 1155604.063 527245.2205 1257870.197 0 803112.213 951479.5047 1617190.436 0 918647.0606 1208179.779 830909.7318 2276270.221 237210.06 982337.5828 2410250.511 3007538.082 815083.2908 969370.9576 2620573.8 1712185.457 0 0 0 0 940.644_26.2 - - - - - 940.644 26.2 4 942.0159_19.9 691895.3947 0 0 0 137463.2327 0 420378.1394 354073.8378 409490.6217 104064.6496 203068.3759 0 0 102322.6654 161425.0441 219196.6258 196745.4572 248676.4058 0 96919.82306 198565.8517 218528.5826 191800.3193 103192.6463 40854.75414 0 264154.3482 132651.7346 246039.5486 119026.5465 450372.2535 80675.51343 143922.7471 119061.0844 145805.2164 136671.6622 1034941.815 174974.1556 145714.6712 43698.52735 184403.3041 123708.2943 152485.3375 0 865755.2782 0 0 0 0 200627.3443 0 704444.8973 91583.88506 90664.81226 183094.7865 167620.2543 191966.965 175090.6448 139830.7418 92445.5424 98456.30409 164565.326 153383.9823 579246.2136 388093.1044 160314.0295 141575.3215 263732.8992 314223.2123 153776.3214 142037.1971 210150.6568 148775.6466 118640.1807 109157.2717 140443.5988 771513.6081 119617.5196 184223.5321 110550.5537 648197.9392 135800.1759 78373.64884 249652.0743 109232.975 101912.7153 353913.0376 185648.2863 152993.3445 151393.3667 124785.7624 195266.4407 720333.4588 236481.391 1603938.392 0 0 1691790.716 321957.1561 921311.632 566604.4871 106908.4857 117485.7235 250305.8111 257539.2634 150171.0016 174144.1111 232027.9525 145396.869 177803.348 122800.0291 229508.8472 160817.3382 720074.9288 124172.0928 135628.9895 350989.2058 181733.2724 115539.8386 154430.798 117771.7328 157393.6384 115692.7575 118509.2884 120679.7447 108567.7604 115742.6288 125404.7569 0 142437.3334 156866.3838 139132.3033 339936.0869 165976.3216 288400.6311 154222.6001 114384.9858 133072.0301 166408.3399 157564.583 143357.2499 103801.439 0 491555.2792 1063975.908 0 73376.86502 77515.75215 155761.406 60320.51743 187959.2711 258835.329 126576.4564 164609.4204 153183.0989 189132.6812 187224.0558 163905.1787 137210.8321 178015.9326 267707.7963 208683.5392 239723.644 425551.1828 134008.1625 204458.7411 184801.5948 266378.5401 140754.2111 430121.744 156748.6485 144710.354 139786.8569 158290.3184 729454.297 238560.9931 176966.5799 121901.7261 302496.0319 198493.5531 639550.3457 171383.8343 173558.8326 170019.366 191833.5785 112647.1426 174611.6087 60252.53854 1593234.449 0 952993.9786 942.0159_19.9 - - - - - 942.0159 19.9 4 942.6792_20 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1775498.785 0 0 0 0 0 0 164891.3304 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253606.4811 0 0 564550.8735 0 0 0 0 0 1349058.531 0 0 0 0 528863.2049 0 827662.4942 0 0 474930.8326 0 0 0 0 504766.6713 0 0 0 0 0 183822.1796 150105.4981 0 177993.0711 0 989140.4303 0 0 0 0 1891595.702 2950694.799 0 521453.4186 0 0 1057571.844 538087.6268 0 205821.465 0 77004.8664 0 0 0 300941.2042 0 0 0 70949.95918 147377.3438 916716.3582 103043.7578 0 0 0 0 0 0 0 0 734445.9189 1187355.32 0 141962.7608 0 0 81411.34831 0 0 417970.9407 235400.2313 150235.3104 94106.40146 0 0 0 0 0 0 0 0 0 514885.4374 645228.3659 153142.5573 191550.9405 0 1194308.795 0 181852.4471 0 0 0 0 2886644.366 1805071.518 0 0 0 393938.2593 662312.8411 0 0 0 0 0 77825.07997 0 635548.2143 0 1290245.978 0 0 0 0 160807.1699 0 0 0 0 0 0 0 0 942.6792_20 - - - - - 942.6792 20 4 943.012_19.9 172278.1238 0 0 0 0 127606.7498 340468.4486 208142.2943 157749.9866 176117.1158 252335.0723 1298380.58 0 209844.3024 126247.9787 160832.0308 1314415.525 250226.5779 281312.285 141190.0994 113355.465 223985.7187 117081.4532 204508.9991 161730.3355 510736.0519 234598.5285 188366.2307 289291.794 194935.1695 170472.6539 197735.0451 702513.3518 165987.9457 244204.8007 0 167801.4581 236013.4607 165483.3138 166711.2242 198879.5317 146361.5541 388859.4041 242040.9631 188922.389 0 0 0 0 0 1878729.738 0 111348.9284 186435.0195 199979.3981 170046.2478 248990.5528 236692.5757 223274.5648 198453.0681 150051.6776 185306.6678 283331.2167 182874.3294 181709.5071 188782.8994 243540.7456 210682.9027 246788.5556 191876.1889 232761.4203 286045.723 191986.2408 218406.6888 236865.9714 280888.3211 258320.9683 173692.6759 246518.8645 307439.4557 244482.5849 288975.5343 290935.6734 971591.4855 220124.6498 213119.56 226992.0147 262247.6448 227347.7638 228108.2095 222560.5073 220653.7945 176776.5278 197685.7442 143167.3569 350690.0026 666579.6741 37619.63257 0 76605.21259 178387.7779 95495.82259 171849.7458 161555.3869 129530.1447 209072.3038 173818.753 250132.2407 213437.5196 950943.2097 311527.4032 133815.9402 213962.9991 112226.6716 171093.4396 165919.1521 274900.1349 175774.5234 192084.6987 192951.0691 165053.1444 117389.3544 238596.3502 171221.0924 297357.5871 138379.5254 407002.219 191281.4293 718993.1156 99782.34336 409518.6461 132120.915 290869.0567 153599.2127 720000.5568 193331.8514 284825.4976 476451.4712 166728.2238 198418.015 595297.9794 217023.4009 437766.3465 1134493.516 1113738.886 694703.7041 1040574.283 1372833.542 219639.8479 114452.2629 287555.3605 146064.0187 161621.7062 121623.6823 261117.0703 205481.8054 262470.309 164883.8153 223316.2983 220183.878 287477.4643 214831.8314 334963.8787 272146.0072 192372.0464 157655.2168 208100.8568 111757.8014 145432.1482 734136.9808 270216.0054 184403.8487 125712.8166 227308.0625 96182.29723 150844.6887 274244.646 214082.2879 295951.5728 667498.8824 258415.1506 274355.6894 284824.6441 70853.61303 262020.7487 231693.4509 280867.8918 0 43859.69111 0 193045.351 943.012_19.9 - - - - - 943.012 19.9 4 943.3455_20 0 0 0 0 0 0 427488.1485 154794.3783 2720064.656 0 0 0 0 0 260141.5132 0 470269.3745 214083.8522 0 69866.35266 114184.9374 0 0 42637.79886 499153.9806 0 402836.9059 78622.24909 81209.27719 0 59419.34944 177925.2361 217166.4414 453069.629 0 0 867626.3378 302780.4299 125474.6035 54098.06399 208717.5493 206390.2941 164156.1655 71188.09488 0 0 0 0 0 0 0 249505.1062 2235126.273 294373.1325 319711.4546 290634.257 93638.31861 116974.4631 110864.0847 677039.1062 78455.79034 47723.79826 0 138156.1376 109594.4747 33091.56468 43904.97474 480002.5419 0 129731.3932 222401.192 433970.0548 349792.5651 687407.8051 650158.3079 62984.53659 188972.4736 125707.4855 250944.3886 260699.5731 147336.9126 481075.975 416393.8641 348958.5417 447479.3222 846408.861 84261.36668 300722.486 51929.54434 741591.0843 16103.90473 270656.3657 247223.9794 0 0 0 0 0 0 0 99291.53926 93127.21507 191858.7361 1052825.713 0 217705.9137 56637.83304 492327.0507 91218.29788 0 817962.7137 1918086.585 0 210002.262 477591.6631 409887.8699 36571.00197 324780.0899 40800.69055 285307.3728 82099.41446 0 180701.2643 532709.6238 0 147687.8238 290821.0033 295669.7321 0 360106.9281 274109.0753 287440.202 0 116734.0138 74142.71523 0 489190.1246 316225.0331 162837.5834 83322.7473 226517.7949 32078.55401 0 0 0 48129.66993 1238773.7 50432.38307 330256.1868 208533.6341 121678.6035 78729.26074 200742.8536 70466.54554 151240.1021 61220.07215 281306.9532 0 0 679544.8421 201406.6811 926260.6604 266950.9452 0 70514.14939 0 414144.8408 72030.57825 0 177369.6914 0 0 158114.4264 345855.8044 127009.414 1434859.869 0 67506.57096 0 0 190002.6042 0 91027.79754 60645.87123 0 0 166280.2924 0 0 2014382.248 490681.983 943.3455_20 C13974;C18681 Vincristine sulfate;C1-C9-Glycosylated UWM6 M+Na-2H;2M-H Multiple NA;NA 943.3455 20 4;4 943.5124_20 0 0 0 0 0 0 304189.5497 0 0 389430.5863 0 0 0 65069.84705 0 0 0 111439.3287 0 347517.6807 0 0 0 61250.88132 0 0 0 0 0 0 0 0 852957.5402 0 0 0 0 0 2457056.275 0 0 0 525833.9417 0 0 0 0 0 0 0 0 0 0 816160.5119 1067360.638 938444.6096 57597.32762 160459.7573 499212.0936 39352.57384 422349.6492 1107647.664 0 0 0 1632917 521725.2607 146128.1463 316533.307 145353.3337 0 0 143868.9491 271131.678 0 166725.7596 290378.2946 0 209045.2557 240627.5091 545607.8339 0 0 1944408.141 665533.2586 0 479962.8933 146712.0818 121751.4241 90299.00598 411730.2917 0 0 698518.1844 0 0 0 0 0 0 135767.2077 479854.1203 0 192276.554 1880549.402 290306.0505 461497.0021 265512.2372 129208.2905 0 632347.7246 304915.768 658986.2587 73587.03779 817193.8 76477.05305 449600.3725 0 131822.34 180449.8819 407189.485 0 338348.919 92529.23617 354247.9685 632048.7785 1100670.518 99391.77679 2683990.726 0 1038887.519 0 0 0 0 626707.4056 239855.9544 520411.1355 0 632889.2847 0 0 0 0 0 0 0 0 0 164533.7249 737443.1877 69613.63784 379229.4345 0 0 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0 0 1357189.941 1417394.18 520254.9423 1928639.528 904111.26 873513.268 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 317880.9838 347650.4207 432745.5787 760704.7897 1306061.749 1074723.857 0 0 0 0 0 0 0 0 0 99038.16294 0 0 0 0 0 0 0 0 0 0 0 0 427110.5145 0 0 0 0 0 0 0 0 0 0 0 0 204903.6824 0 0 239939.8072 781748.5773 583866.4946 883720.9335 523817.6263 971.6091_204.3 - - - - - 971.6091 204.3 4 972.2907_27.4 1524613.497 0 0 0 765423.8159 1600141.156 6062468.791 3930925.416 4409596.739 8579041.895 4741571.517 5617256.242 4300037.421 5554693.04 3572395.419 5575331.686 5170088.326 3649589.198 5270381.268 3931781.646 7138454.876 6691297.29 1206487.444 5407150.596 0 1044284.613 2397829.589 5066156.629 6750016.018 4494209.994 3440411.502 1141135.665 6104808.033 3443304.856 4796585.673 2530135.218 9219448.531 5950725.659 4119561.865 1583750.896 6789659.509 4824847.449 6991507.159 5803263.791 591895.4965 1161206.886 0 0 0 6941144.06 1755773.316 6115492.066 1869549.934 1572524.773 5051405.878 1252589.186 6934289.83 4890135.643 2149113.242 2668502.517 3609806.402 4804720.165 7320482.794 5400207.636 4195841.347 4390509.868 5401829.503 1378710.784 2087912.945 5724535.113 1488832.239 5613617.494 2812548.646 1410334.164 1830677.801 4335984.246 3478401.368 1542225.722 5089583.992 3299553.968 4807222.901 4685195.653 5506960.435 4754731.286 3338370.935 3509549.613 4938935.794 4630108.055 2906020.429 6667225.254 3537883.703 5131023.991 2667281.045 3054628.214 1010261.728 1018838.903 0 0 1249841.277 357388.5867 1209187.103 1688572.32 4220937.382 1443641.606 4899690.896 5420844.429 4477540.572 8433992.175 7507167.068 724299.2744 4526659.96 2147650.468 4607628.181 2906139.325 2606870.963 3496516.401 7262596.328 3298565.418 3914583.48 4743349.798 1008156.491 1047391.983 6076114.408 2724906.617 6836986.897 5268293.669 3338034.277 7073835.639 7878205.142 1818382.078 4824834.37 3124282.747 6455422.995 6891035.059 6868798.089 3913034.769 3318857.773 1718334.875 1332875.244 5428389.86 4039678.327 1360381.458 2833520.319 1988912.564 1265364.657 586822.7565 1824016.016 2210913.995 3184704.666 1525014.359 5107729.36 1757836.567 2983858.053 2282414.897 1760749.303 5708165.007 6274263.571 2177866.565 1614497.106 4602192.373 4827709.127 7220595.079 4725923.736 3327818.553 2330463.057 4299576.23 2174671.508 3007759.477 1751047.467 6571244.923 5870576.475 2661356.425 1675800.612 3849958.206 8411083.23 7250717.084 3571673.841 1869725.247 4964017.348 3128233.75 3578310.326 7410553.473 6829903.565 3315379.506 8067516.782 4566741.866 3961650.917 889107.7624 876442.0837 2914567.786 5875621.246 972.2907_27.4 - - - - - 972.2907 27.4 4 972.6136_204 1084113.168 1255782.689 346031.0689 474074.2522 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 654799.5112 573731.3351 540582.3339 742481.902 930758.9307 445241.3651 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 966416.771 678341.1852 981344.3562 499431.3088 577663.4753 879890.1479 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 0 0 0 0 787758.78 709699.4423 701770.998 981339.0493 478053.88 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 0 972.6136_204 - - - - - 972.6136 204 4 974.289_29 0 0 5064699.972 1135803.011 2287556.068 1195838.553 3672851.967 641241.9643 714781.6219 5469936.014 2587625.733 1960250.075 2513386.046 1462293.191 1511908.857 1239986.038 1749352.017 2560368.864 713938.0649 142418.8473 1261706.831 3693330.501 2072799.71 2064104.963 1648895.634 2391299.708 2219108.432 2221361.385 1546163.621 991862.2241 607192.6203 1462559.171 1034256.567 1777190.732 3959314.94 2049461.432 1330216.493 1348693.646 674587.0103 704102.1687 2425514.989 3668288.169 490027.8326 782313.4034 2672156.175 1102585.219 0 3730803.427 0 0 0 0 2116139.62 2116785.563 2260932.547 0 2006073.435 4516568.616 2603914.959 1885429.263 1905932.674 2247195.659 194842.0022 1566893.097 3281358.757 2233709.273 1801241.85 3731782.217 2004123.03 1762628.693 0 1331425.195 2209806.386 1466150.405 1085445.324 2514309.165 1670225.19 1509469.815 2440425.08 3080904.167 1346477.63 2726046.587 2363450.591 1526623.552 2316658.076 1520565.516 1397826.992 1261809.896 220126.6186 486339.2129 0 2493185.623 1851158.521 1545265.573 4988872.087 0 0 0 8508527.195 2361060.346 2939052.959 3350511.251 1271150.105 2845940.833 2657799.067 735758.8407 1157814.063 2375816.385 695162.9069 2004467.99 557933.073 2035292.565 2240247.638 1933431.765 1024324.781 3679010.041 1031654.588 1691996.36 2148666.965 1566255.265 2390648.962 2053976.504 673037.4605 978273.2239 2287407.297 1552294.252 1004259.267 4221956.283 2494893.245 1330577.725 2478435.454 730479.0217 1565534.643 464739.9699 1393095.243 971748.2114 845620.7011 581018.8739 828482.4214 3334203.692 1148972.337 974821.417 4031353.254 785153.7035 0 3891794.874 6203004.515 2606679.222 719093.9223 2550120.443 3649808.953 3189449.236 897294.2624 1802975.533 1085402.784 1148916.072 1333228.831 5195620.682 798737.5004 2524907.709 3119948.208 2315701.066 1462608.625 1530902.84 3495454.88 1517920.848 796389.7321 1749409.716 787859.8251 1705960.786 978508.2427 1084669.93 2249994.893 794617.4373 1787747.514 1335773.723 3347931.093 1004618.933 1577781.673 1353322.712 961675.9838 1251448.461 1245845.884 1887241.521 1258660.729 1004000.765 940648.7183 0 445061.1217 0 874207.1925 974.289_29 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-H;M-H;M-H Multiple InChIKey=MBCVYCOKMMMWLX-IKUURZALSA-N;NA;NA 974.289 29 3;3;3 975.636_228.2 3172651.394 2611450.295 3039644.331 2443648.511 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4822545.173 3191403.728 2900204.093 1595413.137 2714148.588 2453861.944 0 0 270192.1606 0 0 0 0 0 0 0 0 0 0 0 342226.8832 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 656547.8401 737026.4184 910044.3421 371832.6162 976.6395_232.1 - - - - - 976.6395 232.1 4 977.3485_20.3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112457.7584 0 0 0 0 0 0 0 476729.4115 0 0 0 0 0 2269843.519 0 0 0 0 51697.01537 0 0 0 0 0 0 0 0 312663.8864 0 0 0 0 0 0 0 0 0 0 0 167774.4794 0 0 0 0 1912435.907 0 0 0 991855.805 0 0 0 895167.4633 0 0 1025029.652 0 397021.8734 0 1636300.63 0 397038.9934 522360.6531 0 0 0 0 1253283.465 316101.965 1696755.006 674505.2711 788386.428 0 0 981263.5192 0 0 1038203.008 0 0 0 0 0 0 181103.2529 1592040.376 155765.8779 90105.54832 0 123723.6906 293268.1217 101399.4043 193380.565 0 0 0 0 0 342330.6782 211488.7849 90332.7356 592615.6566 344324.3511 249381.1144 0 277144.515 141150.7669 663807.2299 1222750.101 231245.7156 342324.1274 0 768892.6364 0 0 0 0 193470.0461 2745961.366 884396.0433 195944.1574 0 240919.9911 206738.4801 214240.5386 0 0 0 785235.904 0 0 0 658380.3399 96240.6743 147670.7489 214034.9495 215434.9573 0 0 0 163886.4423 0 1135062.436 0 142956.8928 158448.4687 193815.6876 700168.5167 119848.7849 0 107029.0324 404804.6324 0 542688.9134 0 0 105469.9812 0 0 0 0 396401.3939 0 0 0 0 0 554798.5555 3023748.52 0 0 0 0 0 0 977.3485_20.3 - - - - - 977.3485 20.3 4 977.6601_230.2 0 0 0 0 0 0 0 153992.6243 245225.6669 0 145745.7347 237223.4503 159516.8092 248276.7761 205470.4732 306392.0983 110176.5887 324326.6574 254233.1819 195777.9781 172284.1504 172941.4809 0 239505.0654 0 0 0 230640.4938 0 0 310647.7917 82060.84053 0 128887.8151 245634.1509 0 252865.8301 0 272188.2174 220018.8672 213589.0269 0 0 0 0 0 0 0 0 0 0 0 0 0 522283.3007 0 0 0 290473.614 179642.5462 341931.8246 0 257557.6636 0 289697.758 330961.6878 0 0 239892.9084 0 330514.6252 102470.285 0 0 126976.1103 112441.0344 260854.2689 215727.9202 318979.8791 303926.2009 110469.7194 349830.0918 150725.5904 231150.6177 107782.0443 187516.726 0 0 0 0 0 175623.7999 0 0 0 0 0 0 0 0 0 0 147561.8148 492190.6916 0 0 365502.3712 221430.5239 224496.8574 178249.4712 81778.58183 0 247756.4364 108667.425 204036.0699 168984.9072 658852.7344 235466.7806 206415.7476 78677.52787 0 0 51868.17178 232684.2038 102159.001 0 0 0 197380.3039 235407.3856 0 0 397609.1628 358602.3278 0 277284.0394 0 0 268855.588 262060.94 0 0 0 0 0 0 0 0 0 0 221466.1018 0 0 303296.1599 0 0 0 0 0 0 0 0 0 422114.5864 196889.9079 308159.3897 262171.5323 0 0 96011.69016 0 252950.8948 0 141691.4343 0 342041.827 161936.8874 186234.3526 256903.8826 460259.1439 100875.7692 260459.0748 0 0 0 0 0 0 0 0 0 977.6601_230.2 - - - - - 977.6601 230.2 4 978.0148_19.9 1437996.98 0 0 0 0 0 69605.46573 134972.8853 38499.4612 38998.6903 0 0 0 122436.7343 148528.9712 0 0 392836.0041 115914.1947 814920.4151 157766.1643 193167.7837 91347.91112 0 0 0 0 0 111189.046 38679.86539 116713.4046 16072.81009 0 189945.0333 0 301918.253 742942.8864 0 124791.4107 100799.8711 43905.76726 0 733286.69 0 0 0 0 0 0 0 0 0 0 153148.1856 70767.16748 81323.14975 82960.47724 150138.0156 124092.0282 0 253351.0849 444559.9686 153436.0885 100483.0221 127373.7085 81237.74314 73268.47932 105940.3671 325317.7304 149676.5444 314789.0232 105843.3893 379795.5805 74444.06006 68149.31693 153389.8036 245557.5935 70039.83371 305156.2589 75679.14994 87512.64989 156823.1496 97889.82928 365086.9081 813413.7878 930577.0637 90016.85454 107253.8383 113041.7895 186341.0538 89653.0499 155913.7069 261136.5868 1834000.4 0 0 0 0 0 0 76366.29653 325820.0393 579132.1209 68225.85277 0 69141.61357 77549.33679 163684.2662 60551.11376 501691.1812 46628.79543 530004.0264 138975.4165 80960.12326 103665.1072 273537.1708 143099.3655 166309.2802 39283.30466 46054.59317 318188.0734 59542.50412 59357.64104 608736.0866 0 0 419769.294 100152.9173 0 0 0 639015.658 133716.8338 242408.3977 547412.8708 326886.6534 31525.10602 55844.82517 302400.015 63685.4402 113261.5042 0 161987.9492 0 0 0 0 0 59642.42627 51045.86131 0 0 35780.22922 17281.23836 755867.7186 198703.676 118384.9927 0 76763.08678 152136.6747 423416.2275 725366.5716 0 240287.9355 0 461327.1354 595556.9349 0 1023234.159 117961.2349 0 59121.96421 90694.15252 0 290940.2816 0 140374.7498 43383.1634 0 103098.4198 0 122761.3915 190418.8706 656423.7018 0 164659.5282 54386.98301 0 0 2031378.573 0 978.0148_19.9 - - - - - 978.0148 19.9 4 978.5632_196.4 829301.095 166913.4642 173908.0328 71164.51589 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178595.0866 144418.3552 84183.25439 634879.3271 355827.073 370969.5456 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246690.0396 207547.6261 52187.13436 0 256573.4192 456080.7424 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 36662.0964 284427.0333 0 223148.1938 128350.4684 123543.7101 0 0 0 0 0 0 0 0 0 0 182844.044 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211481.6607 171650.9585 176799.0089 244176.3397 978.5632_196.4 - - - - - 978.5632 196.4 4 978.6786_19.9 0 0 0 0 1299794.229 0 117201.0323 0 0 96980.52594 94317.30247 0 0 0 144771.5832 0 101016.4162 84560.87642 525350.1444 103189.5574 0 0 0 143762.4619 1152788.28 0 99138.59375 0 140283.2941 265002.2 149611.9145 166774.4144 122643.7027 0 183194.155 0 369669.6789 148484.6856 136663.2102 114769.0658 156806.6639 0 0 118438.9314 0 0 0 0 0 0 0 0 14606.26407 346965.5436 158446.9507 367660.3634 132668.228 163380.5723 137467.8591 842965.3623 109407.2244 152346.5117 731532.2651 508830.1989 483672.9643 631645.7729 122465.3976 213855.5043 0 175649.0564 141110.0399 133765.8102 150899.6989 217264.7289 138663.9996 144267.9812 58565.95656 157465.8466 166837.8542 0 192667.4852 80218.05541 126437.0566 483173.2488 153794.3427 539827.2222 132239.7841 169141.7586 153633.0653 156084.8073 194175.1843 171979.9961 278241.6283 908841.062 0 869279.8435 0 35576.45277 874484.9062 0 197588.9624 850862.1002 117109.7474 536777.3289 0 212509.8795 195082.3499 227090.0839 149254.8721 0 353904.1602 656045.5637 127455.8201 279319.0267 116691.8421 132786.8251 221388.4721 152168.5378 120511.3446 100552.2224 163353.0829 190690.352 265038.5838 208385.7013 1342096.929 107735.033 136662.4306 274531.0324 270875.1292 959857.974 242574.4871 180489.4506 120915.1217 227066.7419 0 137476.9465 194132.6956 239677.6113 149960.4583 204343.4252 973913.5958 0 0 946526.5712 24964.40303 0 0 0 136222.8775 115920.945 204609.7638 92956.05173 204014.1942 155639.0007 0 186996.1945 201378.3962 0 228476.0598 205608.2484 218783.7174 266183.8165 124021.4968 678905.0187 0 154610.0838 158125.1518 412950.483 431994.1238 185784.4316 698206.203 131577.2835 164998.8503 213666.5469 0 0 0 0 274015.2553 197678.2187 189312.578 215682.3791 149728.8273 781665.4275 284241.5481 147442.1216 172412.0322 0 0 0 194192.8285 978.6786_19.9 - - - - - 978.6786 19.9 4 979.3445_19.9 0 0 0 0 0 85690.83919 394954.8505 97296.0232 0 326533.36 1148219.239 0 0 230297.2182 503857.6739 144248.8923 0 301659.1101 180588.1698 184208.9355 298234.7941 534240.9371 482267.8143 56767.74079 0 0 171951.5338 0 189905.4008 482402.0876 148654.6494 166303.633 814610.6888 391335.3537 418564.1164 0 0 182376.8659 113857.3235 122670.9142 444930.3692 111361.616 429831.5407 250677.0028 0 0 0 0 0 0 1848592.039 0 155461.5263 0 210112.6154 74722.73231 684600.7796 289184.4105 331513.4618 176856.9189 184585.9198 379992.4153 908778.5172 281443.5172 162790.8404 182698.6537 205237.2642 252481.4803 136024.2369 198717.6648 165945.4186 238080.3475 161640.3837 345661.7527 461337.7197 286930.0324 296568.0159 211567.62 219727.8483 272384.123 517734.4007 139000.9467 335496.3688 469289.0561 217528.2784 118624.9363 283551.0505 743110.6815 167669.294 285318.8759 227142.9942 194820.5896 63122.50917 280993.6757 1933856.394 0 3170509.466 965293.8342 20231.97188 0 642395.8811 366178.1937 351327.1904 327964.6205 157734.0145 188189.2538 365559.0385 490046.2871 253194.0049 0 177041.5541 380973.6038 276231.373 188822.2164 593639.956 413672.5538 257509.9233 214409.6026 153032.5775 289007.6251 143021.4491 174736.0732 170815.8473 299498.3808 500884.4092 984840.2791 283927.9367 386459.1586 35774.07439 1026912.308 401756.3605 343675.6826 104068.0872 476583.6594 291241.1619 162566.6222 245891.3169 422922.8191 220980.1324 222966.2252 102932.2428 0 2011485.281 0 62499.12189 0 0 81098.86691 643643.2327 149779.9849 266142.0294 72029.52552 146800.0222 172774.6024 257003.1387 74120.4068 216911.8946 273407.6557 573233.5333 191367.8099 1274025.325 798976.4546 253060.9915 136547.6644 338099.4142 195298.4501 185702.6656 135869.431 355208.9015 435301.703 0 338347.8291 84864.5177 387938.4023 162774.7207 263711.693 206824.6954 281023.2288 311661.1715 0 215763.9067 326488.8974 167099.9818 462738.0048 280432.6513 867174.9575 242580.8637 2767414.942 1149473.375 0 684178.5098 979.3445_19.9 - - - - - 979.3445 19.9 4 979.6362_205.9 0 0 0 0 0 0 69734.97151 108800.6514 133641.3284 86901.64933 110362.2886 144147.5654 252993.1114 140331.2903 141504.3819 110855.7982 104807.5478 116400.6987 198472.0838 126724.7397 112912.7341 115726.4841 0 213312.2592 0 0 105576.2896 327143.5936 66023.36216 309752.6746 224852.0334 100374.3112 0 118969.6321 169700.6256 159767.5157 156887.5668 106366.2031 83812.36895 150971.1178 122993.4496 97389.69659 89810.22471 95051.86279 0 0 0 0 0 0 0 0 0 0 246236.7218 93362.13336 0 107360.704 188374.4719 110371.4499 119551.8949 93096.94536 151892.7129 54277.43072 114197.3344 222139.5685 148010.4352 104066.1276 175913.4324 55507.82846 424876.4913 155983.7854 0 0 102138.5045 179849.773 164160.3376 87181.24897 109402.0457 73064.76525 169597.3907 90579.75666 212506.5796 130059.678 151834.4555 133708.9258 106754.8263 84917.13071 110288.0252 83948.65856 91194.02341 127125.8318 0 0 0 0 0 0 0 0 0 0 127550.6857 220660.2182 76169.5532 60192.57155 236453.3299 440571.255 472530.4717 143657.2518 99510.52468 38952.97045 117209.3167 134487.3968 188717.6373 136680.7022 92804.52646 190933.7075 151638.5192 122458.3648 0 0 120760.6326 136401.395 127962.6418 78981.88723 78962.62466 120034.3465 182705.5291 103667.7357 85791.20282 100889.1112 270276.1995 292168.9766 70670.96738 80272.91665 75345.20311 101253.3487 149998.5747 184285.9347 0 0 0 0 0 0 0 0 0 0 120202.188 84609.91603 81573.35069 77797.55642 124243.6896 66360.76475 136109.6141 211790.3005 162995.44 81834.3065 107736.3277 88052.35707 0 106842.801 218383.8423 135249.5978 176898.7455 0 0 141061.6477 99788.86656 237694.5723 113336.5619 123890.0801 120314.2227 165068.582 112540.8155 348730.7073 159848.4654 150547.5852 127656.7465 200602.5859 104905.9512 100282.0193 0 0 0 0 0 0 0 979.6362_205.9 - - - - - 979.6362 205.9 4 980.0105_19.9 0 0 0 0 0 0 119679.4082 186310.8406 416492.6911 164775.3707 194482.5611 0 0 208330.1617 126135.1374 106402.1531 91632.95183 515322.5226 204135.1333 191583.655 210539.1598 356032.8384 140572.6874 219810.3168 0 212918.4537 209818.5533 229662.6984 565437.5254 211412.9356 209356.6758 206026.5907 0 195779.1142 268971.1892 161624.3062 145538.8401 166000.5094 303108.763 708809.3464 217253.1871 406973.5765 141575.7199 204669.8255 0 0 0 0 0 173814.8744 1507467.816 0 166959.3569 195273.067 222818.2153 176913.805 227627.7286 185831.8951 218913.1908 678322.8082 215221.8623 214237.5756 243819.9369 216500.9953 191113.095 269574.3665 231614.9179 121994.2624 190331.0081 256222.7601 269417.4758 189166.8381 211457.4984 154999.1415 254484.1129 275740.1057 221836.9718 214560.1484 278940.4744 256954.4661 258438.842 147001.2631 234003.7825 443679.829 214823.211 125439.7728 183360.1893 294141.2954 200037.2713 248449.5668 262173.7888 262519.0161 248797.3301 183766.6176 65824.49654 52320.05682 66361.6107 361822.4538 0 0 160007.4001 166091.8004 125610.5624 185563.4081 197815.4207 245038.8664 393757.794 268923.0003 234418.7759 0 0 176968.143 375092.8591 407024.8911 229439.2885 259854.6737 290247.6655 261389.1335 272365.4833 238659.7887 246695.4722 490453.6994 368696.9863 246426.7509 479392.8653 0 178763.4356 392088.4646 0 341123.2781 240047.6732 279991.4686 153597.0225 252194.5893 299638.1523 383444.0865 257279.9367 234806.5897 227328.7065 299572.4988 313613.6966 0 0 409790.7358 0 0 0 0 266411.0586 0 262680.5264 376506.2592 0 198828.5363 181913.2054 216665.3753 254231.2046 282328.3979 203168.6175 231948.5983 334765.8308 487580.9098 153976.8589 253613.7756 229497.8871 158581.8505 279985.6904 148896.28 179139.4101 248912.6004 1100387.116 377330.8885 202276.0802 203572.8203 297198.6109 0 445967.4902 157280.4751 355194.7594 155503.7442 0 248398.3079 220525.6975 264702.4675 214984.1327 248939.9489 250377.1402 0 0 363932.6319 493662.2615 980.0105_19.9 - - - - - 980.0105 19.9 4 980.3326_21.1 0 0 0 0 0 0 531863.5446 1139830.938 0 0 639257.276 0 0 583954.9858 0 0 0 378165.2727 772298.4832 342475.7859 0 0 0 0 0 0 0 0 0 0 0 1173996.271 0 0 808548.5675 0 0 843166.0743 476544.8494 948678.5137 623061.3265 0 0 695345.0249 0 0 0 0 0 0 0 0 0 3176241.097 348288.2521 1255881.985 824409.8462 500465.4213 574480.7733 0 601310.6653 0 1042770.393 2250494.639 1002908.296 476132.4266 1882474.122 0 1011489.51 0 330134.4584 753941.5243 0 0 0 363624.1678 665110.1943 0 0 466200.6138 1467304.26 477033.8227 695684.791 0 373697.6651 0 831924.4726 505095.4945 339139.0171 0 820319.5848 0 0 0 0 0 458853.53 0 0 0 0 0 694277.6305 701095.1014 0 807114.2828 390596.6291 310314.6076 449058.3827 0 0 318287.7858 931928.0246 1208670.509 692016.7564 317049.7463 140727.4475 606352.371 575872.5518 1168332.431 0 0 293771.5468 1612597.862 0 0 842342.2636 797877.9986 0 0 0 3103794.327 0 405841.5316 1472184.618 577009.714 505866.3601 793802.9636 504416.1726 1195905.965 0 0 0 0 0 0 0 0 0 0 977864.1115 270591.6063 375810.142 1324707.757 643153.1717 1114910.26 858819.8258 661263.0746 0 0 533191.6989 0 0 0 1101728.727 0 0 571448.4818 354096.8328 0 0 0 0 0 0 0 0 0 0 0 0 0 963907.7225 0 0 1502786.612 0 0 0 0 0 980.3326_21.1 - - - - - 980.3326 21.1 4 980.645_205.6 0 0 0 0 0 0 15541.58553 150830.6238 89487.13183 135703.7937 99284.97342 92389.76808 201863.1883 78655.84391 88236.29802 54140.27147 45242.36266 109785.9009 135335.3476 144874.2927 65963.28275 66933.60969 0 144127.5581 0 0 56059.95689 262347.8286 69320.16466 183997.1905 176825.5436 101153.7354 0 61655.11668 91974.67783 83155.07986 196382.2853 41504.62474 92676.4799 89071.61366 267738.4388 63774.21659 102078.9159 176972.7509 0 0 0 0 0 0 0 0 0 0 151728.3573 109676.775 0 57599.697 110684.9962 72150.79422 148628.7482 152842.9202 203892.0279 118988.7683 51430.35587 133830.533 78330.26313 116248.1893 105110.1561 74390.04781 259181.1334 101756.846 0 0 52730.25727 118974.083 97043.88059 121942.7904 60035.42965 74796.93163 100878.7669 76367.49812 126870.7181 93114.80583 92553.22007 83830.15758 265542.9025 0 49877.25982 20889.25618 122444.8755 122810.9949 0 0 0 0 0 0 0 0 0 0 104837.1726 188469.849 84525.08569 64341.837 114076.2117 170964.0419 190945.2328 91999.11137 72045.1431 113649.0977 99190.11535 86800.75848 104194.5068 77413.87223 123674.0735 100276.9093 94959.10527 80719.31219 0 0 78934.8205 85166.6954 82300.33803 80346.40881 63162.69727 141910.4333 104082.6828 151767.3796 65382.86871 72774.5224 134913.2734 136244.1324 137423.6242 67782.21681 86624.2806 71378.42284 84574.1334 100472.1614 0 0 0 0 173845.6534 0 0 0 0 0 91511.72805 26806.24652 23713.49163 28939.61621 141742.3954 76813.29777 79638.43467 117891.9354 115386.3531 92645.8584 66309.65298 54567.82422 0 112112.9019 153551.4893 196658.5413 121095.7769 0 0 89274.1244 180462.6045 169244.6506 53281.671 68135.55054 99863.96959 98503.33778 88354.77371 269149.4697 90723.66165 101693.4739 101914.5653 124839.9039 53493.38494 0 49690.46862 0 0 0 0 0 0 980.645_205.6 - - - - - 980.645 205.6 4 980.6753_20 0 0 0 0 836999.0929 0 102715.5729 124971.8628 0 0 191680.1111 745561.0089 265656.8949 85983.51267 439814.8252 321727.3185 64079.29333 177976.1044 671598.9004 229041.0093 154243.779 474247.2426 147193.316 142000.1725 77954.87778 0 50975.60331 0 169833.3586 123745.7192 112858.0026 0 463049.287 141294.6599 179636.1987 417723.3927 769742.2345 170942.374 769022.5952 450015.1333 235813.6013 166767.7253 110981.756 239511.5078 0 0 0 0 0 0 0 0 378021.69 128674.7467 197024.9823 184141.4101 206805.8353 490063.4122 199536.2698 40197.63412 194754.9196 736045.0277 187978.1201 280267.1824 722166.9196 215666.8083 235780.7424 198719.1822 161877.0877 203358.7238 177799.2276 256644.9865 179987.319 0 132086.4061 184166.5455 228096.0679 219365.0861 184822.3164 503584.3727 261698.6992 176971.4482 218785.4717 179050.5571 200974.9891 157873.8089 169039.1713 265445.7471 349419.6869 234813.9681 235022.1791 267882.0035 243364.8755 242660.3344 1307962.788 0 868474.5471 0 652717.822 0 129264.1729 148280.0518 273769.9138 213417.3095 269536.7611 221534.3848 193130.4756 233133.6671 166955.9864 1721253.966 255524.3597 158015.2935 261435.4315 194970.6959 185115.9488 234731.2432 231741.188 172940.5378 156772.5998 218235.473 168214.8295 327521.0608 416900.5361 245596.1331 591212.3548 221756.8423 401357.1748 214936.5612 148532.3856 0 170708.6954 192379.9338 124040.2567 177818.8577 303015.6087 345123.8701 240316.9052 209851.5294 228942.0991 243055.8378 0 202210.4568 0 0 0 0 0 410195.6528 151762.9352 469471.9863 213003.6411 137109.4602 142020.0815 606057.2206 188667.421 532837.5607 248547.6285 178074.9917 225064.0824 212350.038 264174.3045 570709.3605 0 228165.2503 180859.815 98441.84165 143712.7261 172073.1212 615466.6886 205450.7219 177248.9638 192476.8783 169284.27 239009.5777 203398.0456 120701.9927 535372.3448 178618.4475 312176.1004 213271.341 217917.6706 223228.2927 248376.2882 235972.7013 235614.6836 363351.2565 146614.8231 0 0 830206.0616 142273.9937 980.6753_20 - - - - - 980.6753 20 4 980.9998_19.9 0 0 0 0 0 0 331245.213 99678.90361 0 75868.97069 0 0 0 0 0 0 0 0 83141.49428 0 0 0 757204.21 0 0 0 0 1319270.464 52517.09362 0 22485.31359 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1011936.353 0 93084.77329 85602.08445 29802.18347 48129.65611 52147.94942 211286.1888 70392.47563 67372.30426 127076.2168 0 0 54544.17937 141010.6012 117232.3198 173922.5124 677430.0242 612364.3935 1332625.036 88230.25717 0 772991.982 211404.4642 219639.815 85247.25809 35575.25441 72756.75585 0 119777.8534 85586.41679 122260.7162 104854.5633 0 139206.0557 0 121400.8383 123699.3758 124243.7501 126850.7254 151736.1879 600356.8238 186000.433 0 0 0 1076834.077 0 0 0 179051.4824 112497.0749 0 109685.6987 119565.1979 114162.5366 143055.5448 0 0 129237.9584 0 89912.89767 103392.9208 154537.1939 102681.1876 97299.08019 126882.2175 542351.3838 256694.0153 0 143176.1673 114981.69 0 0 113145.9464 153315.6652 0 0 0 80626.1594 191815.4215 119694.6721 644028.1154 242751.6056 138632.7169 214964.6045 179952.101 104020.6383 0 0 0 0 0 0 1519584.373 0 62203.22338 91818.76061 394615.7809 113209.19 68791.96676 136100.6103 33002.01114 61687.6158 83240.86119 61296.34816 0 0 0 0 46817.32358 0 878417.5124 0 106284.4883 68142.25878 78046.59228 0 0 0 75390.32917 0 586561.2747 0 0 83149.62199 1309589.927 0 0 0 95586.16158 310538.5039 0 0 0 0 0 0 0 980.9998_19.9 C00131 dATP;2-Deoxyadenosine 5-triphosphate;Deoxyadenosine 5-triphosphate;Deoxyadenosine triphosphate 2M-H Unique InChIKey=SUYVUBYJARFZHO-RRKCRQDMSA-N 980.9998 19.9 4 981.3419_19.9 0 0 0 0 0 0 105160.1571 121166.3015 151851.3745 256306.8988 0 0 0 0 0 0 278264.4414 158316.3955 89286.98221 0 55579.21998 0 0 0 0 0 298218.3143 216906.24 372327.387 66480.23794 275328.1824 0 344804.0576 0 88669.35026 0 0 366602.0368 186746.8471 572128.2235 104219.6798 639647.4191 272013.4111 0 0 0 0 0 0 0 0 0 396609.8575 393614.5992 562497.9859 367269.2215 260734.2927 267031.6078 225785.6634 239500.4228 236655.2647 224037.5421 276589.1436 289538.8562 236738.0373 287832.4212 288627.4579 231152.9864 255417.0531 276638.6272 213753.6469 476134.0789 253189.0908 224739.6097 266927.5423 297955.2697 382907.544 213504.2795 257055.1108 531483.3041 332690.0699 304408.2333 286667.9067 242558.5103 351641.3955 184095.2661 496751.0531 495830.6578 239306.9868 296843.2379 311721.612 303645.5858 178563.8974 357375.1972 0 0 0 0 0 0 846454.2289 125593.8396 800621.5464 153975.8161 0 177939.7421 317961.8246 272112.756 354635.7682 2656611.259 1023005.605 478586.4082 140280.3682 173973.7239 459595.4022 0 565583.4098 370898.7593 179929.2491 0 116662.2469 156065.3353 213242.6152 226980.7236 939420.5992 0 0 182670.2599 0 676742.1015 306885.3388 0 566174.442 205144.7395 324718.5771 309918.4753 235320.7191 245784.7012 252986.7054 230801.5264 0 1499238.558 0 0 0 0 0 0 110277.4155 106508.404 383617.0664 156844.5623 113801.8419 213436.2775 152418.4688 1322408.929 320341.4488 332524.45 152004.2588 415983.7049 459846.2786 276114.7816 151624.3164 308278.3844 406228.5658 155554.6 249905.1804 180299.4739 255727.6801 91072.97582 65295.14691 412946.7357 121287.6069 226940.9386 225892.3489 223409.6587 95251.69982 168891.778 354340.0835 244974.496 230964.6015 239714.8423 1055596.406 295265.0356 410658.086 643768.8176 1818966.674 0 501018.6286 140860.852 1194589.363 981.3419_19.9 C11813;C11814 Demethylalangiside;Demethylisoalangiside 2M-H;2M-H Multiple NA;NA 981.3419 19.9 4;4 981.647_205.5 0 0 0 0 0 0 0 0 0 0 231701.8979 40237.65099 114266.8797 82254.86809 165719.4198 0 0 0 177786.5777 69276.10475 0 0 0 180862.0847 0 0 0 162145.7819 0 0 169239.8894 0 0 0 0 0 0 0 0 64687.10558 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 64614.65749 0 0 163017.3905 139619.386 0 197083.7257 0 0 0 101142.9621 0 110125.2796 63969.14485 83315.32322 0 0 38103.38027 0 0 0 0 0 0 0 0 152135.4128 0 94229.60703 0 0 0 0 111274.8894 0 0 0 0 0 0 0 0 0 0 0 108176.2684 0 0 144507.156 84482.51502 54954.2122 0 0 0 0 87967.65724 0 0 0 0 119179.1375 36479.0347 0 0 0 56023.29731 0 0 0 0 109017.9915 0 0 0 0 213367.471 146494.8266 0 0 0 106599.2469 89509.20379 0 0 0 400602.4905 0 0 0 0 0 0 0 0 0 0 0 0 0 64836.28207 0 0 0 0 0 0 88564.16165 73516.18471 104979.4632 0 0 91169.67817 0 112189.2074 0 0 0 0 0 188273.875 0 0 0 100204.454 0 135694.352 0 0 0 0 0 212754.6526 0 981.647_205.5 - - - - - 981.647 205.5 4 981.6646_19.9 0 0 0 0 0 0 50657.68787 100868.668 0 128400.1592 0 0 61679.33779 0 0 0 491876.2805 0 0 576335.5222 453013.4459 0 62416.58309 0 0 0 0 0 0 159014.8021 0 0 173130.8596 0 0 0 0 0 0 0 0 0 0 0 0 1905749.056 0 0 0 0 2130362.649 0 1484697.837 0 0 132066.7808 50973.46646 1994713.573 0 0 70138.76577 119115.604 0 0 0 0 93516.0781 0 0 198362.6542 92061.27421 0 206829.2731 196882.7378 0 186509.5355 136158.8937 0 175719.7606 0 0 115483.149 0 0 66967.93835 0 138315.3715 133983.2122 89735.40989 378339.7937 0 0 0 0 0 0 0 0 0 0 187110.2035 255485.8769 0 74070.29533 148161.4732 0 0 128436.5987 60551.30335 0 1503657.182 56746.84474 0 63239.71853 1303222.652 0 732481.8082 0 0 335085.8282 0 84417.7904 0 0 0 0 79383.28228 0 0 0 129857.5704 94760.42122 0 0 150458.9235 55290.30317 98269.68011 82756.0379 135662.7595 0 0 0 0 0 0 0 166640.799 0 151343.7486 173050.5237 0 454170.6687 990743.2256 132981.3789 0 0 201564.65 147043.9005 0 0 349589.2075 0 0 0 137031.687 0 192968.5136 143158.0539 140602.4939 0 0 96156.25393 287877.7194 0 0 0 0 161631.1325 393477.9872 0 196649.6734 0 0 95530.44609 0 0 219337.8775 0 0 0 0 981.6646_19.9 - - - - - 981.6646 19.9 4 982.0084_19.9 359486.0961 0 0 0 1227527.363 0 61269.80052 150054.7571 0 115048.862 0 0 0 103258.0222 78302.09391 168299.319 0 111378.066 77732.84108 49260.21282 98462.2117 88105.54219 556654.7586 88033.53144 0 0 68504.16471 0 83914.46424 146528.8587 72301.81168 0 0 0 92340.77271 1048503.393 0 116316.6716 106813.6185 115028.3625 101956.3973 0 0 83393.04337 0 862608.1796 0 0 0 0 0 0 0 83578.01667 154994.7249 685405.2804 242872.6088 45894.4837 0 0 202012.7017 289054.4131 291198.9219 0 283609.1518 898263.2487 0 587774.8664 141517.2724 0 24048.88387 216378.3762 82013.15046 0 955572.8402 0 77340.85879 22419.46271 1034147.037 0 149969.5779 0 156650.5088 0 264598.9003 0 88046.16597 63447.68595 85791.47429 276358.7178 604621.6819 650058.9073 604077.5276 0 1595613.934 0 0 0 956258.8476 0 93947.08378 340223.1351 0 417107.6413 67585.36724 71363.79352 120665.1189 255852.0362 89826.00064 0 816611.2571 123489.7379 272012.3922 175965.5881 0 762136.064 515525.7201 217287.6645 256807.2375 0 32515.03613 79395.73744 137361.3466 70272.81196 0 195955.3925 152687.5046 0 258159.4636 0 146995.8875 146056.5784 196435.5024 77212.6591 196776.7652 58986.88242 179026.6375 72204.12533 127048.1834 118664.9395 401807.1339 68466.96286 0 0 0 20179.08498 2776821.709 0 73392.53238 36389.7002 66039.63869 65266.00203 61459.70968 63809.05603 71595.60443 480969.832 153973.2719 45989.48565 108616.4184 99392.99676 153963.2356 200637.9896 168147.7591 703415.4616 112709.1654 0 70076.34931 627755.0511 429536.7944 118162.2584 188114.4849 101218.3611 47359.44981 134585.101 572223.2029 29815.87953 149179.652 58501.90857 295130.389 0 140894.2125 457414.8958 179185.0451 196403.2698 53728.77949 204422.9547 793309.3229 0 0 0 87025.68299 982.0084_19.9 - - - - - 982.0084 19.9 4 982.3294_20.5 1709201.695 0 0 0 0 0 173143.4195 0 0 379265.3746 0 0 0 0 457746.0553 0 832651.6016 249289.6937 0 0 0 0 0 0 0 0 0 470720.3146 279226.0624 217429.5618 0 949545.2213 0 0 123721.9273 0 0 1904222.967 226950.7223 0 219208.6533 0 0 577294.5879 0 0 0 0 0 0 0 0 0 269441.9206 565493.9065 383264.5641 580839.1678 1210038.439 0 0 449886.7615 871258.3237 1416969.058 459592.9703 200930.129 0 293824.4619 838660.2305 646545.6069 1395341.051 0 3071952.845 0 0 0 0 0 301773.4794 1132128.112 319751.5892 783546.374 550817.574 407061.8358 0 1049281.884 0 0 1153981.514 1040522.893 519945.9048 583272.2018 0 0 0 0 0 0 0 0 0 93837.70937 0 760834.6045 743557.8472 0 609942.1943 188516.5401 375919.2736 1190224.31 0 0 432739.8305 0 2198205.432 0 503568.8233 0 360088.7303 122482.4805 404716.1416 454873.3472 458352.7709 665873.4424 125168.0379 0 0 824130.9188 0 0 0 0 0 0 343082.5504 0 355235.9674 373038.5995 341023.9521 491581.608 396372.2011 0 0 0 0 0 0 0 0 83293.54614 422818.2315 1019379.292 244216.0316 406223.037 230135.7572 0 323579.0335 359328.3635 428851.6003 0 0 1663653.133 0 0 0 216246.8126 1427695.626 435131.1824 77508.29629 297481.5691 0 0 0 0 0 826497.675 0 0 234556.9245 2568084.656 2286683.456 0 0 311823.4927 0 837647.0204 0 0 0 0 0 0 982.3294_20.5 - - - - - 982.3294 20.5 4 982.6745_19.9 0 0 0 0 0 0 0 0 0 319700.3517 0 0 0 5431.803436 0 0 0 1038736.403 488511.164 127241.4648 0 0 0 0 0 0 0 0 24125.44741 298337.0686 769408.2589 0 0 96693.51237 226982.9317 0 0 0 55867.66132 185002.9235 282091.9757 0 461148.9373 0 0 0 0 0 0 761535.6236 0 0 363639.6418 1182506.88 457796.0806 74706.09358 360815.3621 214200.6028 116490.4251 0 191079.5072 157274.0452 0 1302218.181 501001.8119 57066.71889 167762.5162 252677.8609 123197.4906 273078.1326 133531.5762 143250.9937 106274.1642 393381.909 116378.5076 447873.1041 71884.04908 188756.5412 161228.356 595079.222 122850.0834 662508.3002 880228.6505 1829074.06 85756.0678 0 279467.4866 129060.9442 789139.6444 320064.3115 134440.1672 0 0 178519.0463 0 0 942268.1282 0 0 0 167255.2221 0 184293.7625 654780.4816 585464.8829 264560.8265 190138.4643 122485.9752 144800.888 0 0 1048674.647 0 0 112465.9628 144589.4003 129979.3034 330340.6379 107106.0074 129966.3908 142694.5618 186657.2939 337857.872 0 1767639.979 441269.0479 1289370.095 153323.9098 0 0 385154.1519 126178.4587 0 939772.1214 454612.6618 170908.4443 161915.6826 145568.6649 180389.7913 155909.2241 466268.039 449263.6996 0 0 0 0 0 0 55850.36892 449106.9695 124338.927 118726.1701 470546.6341 225762.9414 453900.6865 85365.03867 725996.3085 411574.9915 0 0 474876.2113 218107.2005 90210.8111 0 185161.2305 0 973557.6593 271475.3177 0 0 0 0 606872.416 0 199741.1153 0 0 0 0 0 0 0 265420.987 0 1755372.536 133579.6665 0 0 0 0 120441.692 982.6745_19.9 - - - - - 982.6745 19.9 4 982.9955_19.9 0 0 0 0 0 0 0 0 0 0 339917.8897 0 0 0 0 0 0 0 0 0 0 0 0 0 1189651.655 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 44932.41561 192405.4115 52228.80278 929074.8654 33011.76949 69791.19815 95009.97942 0 109081.1831 66266.09995 0 0 164737.1057 833679.6228 92949.05299 149183.1554 99086.13219 0 0 201199.2873 337767.9481 67733.51495 67109.92992 129119.9334 182103.7278 60508.47888 0 357599.7212 0 384805.7191 50234.51003 251157.7361 64413.91972 0 119568.9104 177956.8136 105660.7528 66443.00351 41802.10719 0 0 0 0 1310606.598 0 0 448034.3244 0 244193.6057 332147.2274 0 1119098.059 0 20095.68031 1235829.874 56515.47071 91704.43153 0 0 82355.01218 281961.3725 30610.52665 222519.0801 98196.09888 57168.70869 0 0 47419.78191 0 50796.28945 94906.7948 36987.6738 0 0 111907.53 518383.8786 0 0 523593.2348 103678.8852 0 112702.3422 942682.8288 0 456129.2747 74774.61486 53629.87664 91861.24016 0 0 0 0 0 0 0 0 143983.1637 158081.8606 0 152567.3953 137890.2486 131756.7875 0 0 133316.7804 442297.7688 0 0 0 0 0 148499.9292 159183.704 0 143393.7027 156621.1746 137153.1136 0 0 305125.007 171747.312 0 477737.7737 0 551990.4103 145582.3648 0 161432.4648 0 0 396953.1107 0 0 0 0 0 0 0 0 982.9955_19.9 - - - - - 982.9955 19.9 4 983.339_20 0 0 0 0 0 0 0 0 0 434375.4077 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 919365.368 30588.07953 0 176001.2284 0 0 0 1021994.812 0 0 514655.8722 95776.8285 492493.8822 0 0 0 0 2473901.005 0 0 0 0 0 0 0 367458.7414 613407.33 156589.06 0 304031.7434 289675.2332 645499.6188 0 267537.4698 216939.43 0 750887.6611 198056.0306 384306.1657 619362.3042 119370.145 860391.6798 0 121120.1117 274609.0832 314817.878 149502.7712 0 0 1177862.574 719437.8311 85458.09953 216849.4205 0 553845.8474 0 0 322284.7504 0 0 239988.7024 655770.4818 0 0 0 0 79975.34889 0 1543498.97 0 1557863.555 631973.2043 0 2151664.905 172751.4595 42182.7511 152421.7736 0 494424.4827 0 0 220274.3594 0 476155.195 134043.7213 847774.141 237310.678 0 129867.5208 456645.6721 1646303.547 800017.817 0 213845.4358 287744.5659 1930428.004 35509.73131 0 0 152868.6398 0 0 0 0 0 0 113908.8582 583296.8083 188340.6855 0 369211.5834 477111.5976 731178.1747 0 0 0 0 0 0 0 0 162128.2077 0 0 115756.3361 994341.6984 209508.9334 478642.1055 0 168250.9584 124954.9066 0 145682.3432 1301019.07 0 559719.7264 0 121819.3117 2354762.681 0 0 240412.2429 0 0 0 118522.364 140408.6914 0 0 0 138408.5565 0 0 0 150526.9192 0 0 0 0 0 0 0 0 601452.0411 983.339_20 - - - - - 983.339 20 4 984.2693_30.9 0 1726915.057 186461.2485 3570103.86 0 0 0 0 778015.2678 258050.1715 0 0 0 0 0 798234.6944 0 778995.2168 472384.1695 693683.8597 0 319444.9328 348814.2046 0 0 0 1583364.899 1653013.463 761161.9465 0 0 252720.1519 431901.681 0 0 0 0 661969.0276 0 435836.3478 1077315.014 0 0 856703.611 0 0 161912.8091 282925.6585 4849713.214 0 0 0 0 396081.1328 0 0 1396345.535 0 946323.3101 0 1145318.812 1253787.822 0 0 0 0 634536.494 722619.2981 589165.1904 814566.4006 2028198.957 0 941347.7038 0 0 3409266.265 0 0 1389990.294 2083008.943 0 0 0 0 347382.8448 0 0 449369.7208 0 0 1243610.581 831389.6799 1021749.496 1372703.722 2386092.661 0 1572249.426 7031085.884 1416105.88 286894.0562 0 975589.4099 821305.3714 1363787.381 897772.5043 400356.4575 1295895.925 912644.4525 565019.9933 1156742.584 705154.4849 910547.1023 922913.7851 0 1371721.425 896444.4153 364935.2206 1727346.289 865718.2045 875982.7346 0 364123.7562 1010354.17 1185305.666 1181920.974 678711.7467 1072943.311 862344.8642 0 691069.2613 1130447.12 502326.945 659798.9211 0 1292422.462 624777.5953 684982.5505 1336900.491 559337.4139 581100.552 1130765.827 529015.7711 1047751.678 2839668.564 252319.2105 0 0 0 809367.1133 768150.5191 1255647.278 515756.8121 630874.2625 1676809.014 786087.7228 0 0 0 1268354.686 895901.6584 0 4469570.898 0 0 0 545338.5451 0 385304.9711 309020.6452 136262.4426 2520081.159 0 1859973.937 1110758.36 939129.5035 0 740425.3487 866515.7029 624504.2439 344847.0146 0 2225885.943 1298470.275 0 1007194.801 964218.0228 1341094.171 0 3013758.806 0 735757.5064 984.2693_30.9 C02030 Farnesoyl-CoA M-H Unique NA 984.2693 30.9 3 986.2695_31 935754.1486 0 0 7744305.322 986169.9245 0 1217962.151 0 800870.5938 741556.7476 707028.2608 789018.1052 699304.9945 1494588.695 0 785763.2872 1329979.588 0 1691557.139 0 1234309.884 762457.5064 503912.7384 87747.71752 709933.6452 666519.8478 505267.4543 254707.5264 2117221.395 1008835.715 1157066.466 1296396.778 0 1513026.285 983882.8388 0 1396041.313 526528.5837 769593.8263 228663.6956 1518643.288 0 1631604.032 512375.7028 1881282.629 0 0 3247510.747 0 428107.9805 0 7773725.918 1522817.71 1122391.678 954222.1558 889203.5773 890642.3519 0 1133566.978 914612.4336 1009858.325 1282818.755 977166.225 0 1137683.375 0 1289001.908 1121673.203 1509486.141 0 546268.7587 380973.4184 468709.3417 0 1098257.305 1040743.363 988460.6401 710342.5085 217490.3308 844743.1296 751116.8593 0 1088897.624 583591.3134 937104.4569 485390.7081 1001363.733 907174.0184 1192216.086 2008156.833 419209.6055 608695.9997 499929.9771 1407730.62 5158597.421 2000704.387 2374298.642 194757.649 3844665.299 3413001.41 523623.5967 529937.362 498390.2107 1841011.846 1153126.298 825248.9704 655720.2606 758727.0109 1464241.927 820975.485 1182423.202 1198323.188 428733.1265 1118710.412 794450.3575 1244303.363 471680.5959 921490.0857 1355166.788 1429102.321 680582.1903 683247.0794 540292.8041 1427518.213 612880.5052 806080.8297 592347.9863 585678.8142 619937.0178 1519102.639 1424385.073 698909.7972 1157075.483 510969.4271 0 1200209.756 722105.5507 885750.8551 554023.7834 845508.4813 283769.8431 441745.5156 7806698.044 4812003.171 2722119.889 0 7578007.197 1391854.21 465928.6869 914143.2299 1257137.462 545615.7805 760358.5142 1361048.002 625281.8273 861292.4983 1026414.008 1261760.732 644495.3678 952412.4602 1008743.701 751558.6336 993878.0684 1593052.97 1111366.492 656457.328 668751.7489 900163.5098 769232.0585 508754.1491 861560.2598 836119.4143 672122.7369 487072.6822 1543453.961 523729.1077 1477967.579 940902.4205 940945.6833 821204.2831 448337.6951 774152.3213 844948.9163 1080546.642 910743.7897 1166476.241 0 6505457.14 831091.5792 0 2268679.806 986.2695_31 - - - - - 986.2695 31 4 988.2633_30.8 0 0 0 0 3098511.822 0 2116629.479 760013.0922 0 0 0 0 0 0 0 0 0 0 1263806.988 149376.4255 0 783860.8402 0 0 0 5370465.765 4270757.669 147293.224 0 0 642546.9145 256166.886 1308418.947 0 0 0 0 0 2550388.841 0 0 0 4414724.532 0 0 0 0 0 0 448622.7286 1437733.451 495331.2086 0 0 1282534.641 877978.0442 1212990.864 660867.8149 700700.0446 0 0 0 635708.082 1291328.674 0 839901.3939 1389031.926 782880.7663 511956.8915 1036088.209 2016552.651 786163.8528 1307254.365 0 678808.7072 701569.9469 659618.113 741586.1759 506585.0279 949570.3785 850788.178 934815.7563 583807.764 719201.6048 718881.0511 577195.1096 701100.3152 591777.0518 626388.9043 621231.6263 1026660.052 782390.1818 0 1915757.416 440862.4871 8846049.633 541665.7895 0 4145202.03 87781.84012 0 593744.9192 441890.6828 392573.2476 961813.0248 495736.2047 0 1024892.728 783975.4771 0 1508868.501 421167.7713 665052.0341 1466698.995 1128528.646 675674.2443 496630.3432 892524.4104 557846.0347 1436734.566 123771.131 307499.1183 612070.4434 1408105.304 406005.3916 82758.99977 208424.7304 868898.1379 597507.4645 124182.1672 1661138.304 159127.1458 2322708.887 458992.1607 562920.4434 613340.4481 370974.9693 1698751.242 595650.3578 636676.2981 810582.1393 5075299.195 2920103.886 6577401.407 5127542.863 0 0 4693400.013 970662.0581 700915.5451 2698736.565 114299.1634 0 0 220164.0776 0 0 0 579721.8337 667999.4834 788791.2137 1035244.235 0 3858695.035 3108835.705 4625832.711 1215439.96 186381.616 434507.972 671201.0601 448593.0661 218376.5703 838281.2623 0 1674332.222 1980547.513 58581.08479 127576.7275 820214.4154 818638.3049 1818563.728 1267164.393 409081.4829 1312527.297 680969.0206 1635168.21 2004878.96 503351.0879 0 0 105466.5818 988.2633_30.8 C04700;C05892;C19720 UDP-N-acetylmuramoyl-L-alanyl-alpha-D-glutamyl-L-lysine;UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysine;UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysine;UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl-L-lysine;N6-(UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl)-D-lysine M-H2O-H;M-H2O-H;M-H2O-H Multiple InChIKey=BBBXWRGITSUJPB-YUMQZZPRSA-N;NA;NA 988.2633 30.8 4;4;4 993.6546_213.7 0 0 0 0 0 0 219692.4106 167189.1073 232739.725 260314.1579 179334.6283 224787.7353 419533.7541 223828.9059 262991.0206 177289.6819 166612.4881 192494.2757 330240.8913 218270.3381 164843.3312 201224.9448 0 339206.6597 0 0 169175.2789 483087.0713 87042.5108 78384.87548 337297.3475 139779.5222 0 182691.4008 251334.1305 37399.35028 212721.856 148215.6217 124002.1347 241303.4598 184147.2079 143414.8665 129222.3125 134453.6193 0 0 0 0 0 0 0 0 0 0 358693.4229 127125.7935 0 150639.1374 279603.793 165734.9159 183911.4656 148088.3322 241823.5447 66218.6731 147488.6821 341297.6103 203345.08 144208.9445 254114.9963 193519.6206 574392.3303 233110.2804 0 0 145064.4087 276138.3839 241070.7729 133190.1448 185750.3009 114065.9829 251638.9182 143018.8133 325788.3116 194155.9466 236720.5591 221516.1283 173228.2499 131588.7856 177000.3607 121528.6008 130478.8828 200175.8284 0 0 0 0 0 0 0 0 0 0 173410.1097 276859.7317 128114.6291 216645.281 291301.769 516060.0583 520788.6315 216280.1715 145645.9515 95669.38891 181971.323 183396.7324 250526.3719 176569.4527 146345.1835 237373.6699 218691.444 195107.521 0 0 181781.6951 209516.2134 201178.6466 140881.3389 137979.9977 181288.5951 255977.0807 160423.1217 143756.0716 168228.5177 350861.1107 371862.6582 124336.8902 116955.8835 142998.2335 159155.0058 218906.3332 243016.7012 0 0 0 0 0 0 0 0 0 0 186408.1227 196787.4623 181012.183 187473.5681 189669.2529 137036.3056 73373.72618 117511.5888 235720.8936 117291.0798 172087.0535 129342.7871 0 440425.6528 310877.3761 191091.3272 257512.0985 0 0 206578.6907 138517.4262 338767.328 159063.9568 187680.4913 187115.3715 261947.0996 156712.2958 491280.1581 211482.6654 233013.3875 204499.5308 294388.8388 158065.657 140383.915 182563.8455 0 0 0 0 0 0 993.6546_213.7 - - - - - 993.6546 213.7 4 994.6599_213.4 0 0 0 0 0 0 0 0 129845.1381 180537.3683 99298.78721 136655.5925 307828.289 142614.0209 153216.7658 86342.45868 85943.00232 93440.38891 213380.8699 134321.7051 80728.60292 117361.7394 0 234766.281 0 0 86893.7306 364760.4481 0 32393.71862 249782.9635 131648.1138 0 92279.86304 146184.1207 0 110948.7496 73508.29077 55452.42038 133387.796 120479.4908 96266.90232 47052.5501 0 0 0 0 0 0 0 0 0 0 0 159814.3156 342156.9492 0 158795.0972 123661.4178 192474.2181 71713.42354 0 95476.44767 0 159602.9569 130253.7529 84166.11769 174081.9054 95879.79044 91031.1642 228011.8273 89095.76475 0 0 170826.6886 101713.5828 94619.56446 144696.0072 101836.2883 117522.3295 97205.77244 113040.6454 133363.9542 78731.85185 84463.48757 90635.16028 67131.19727 95299.72835 120740.8521 69668.08823 160335.9605 144582.6954 0 0 0 0 0 0 567924.3613 0 0 0 109458.383 121937.3895 130994.8319 182259.276 138272.3244 351887.5521 361034.7002 94971.38536 48486.83839 116302.9275 78161.95449 81328.56553 117404.8912 123781.5497 201329.7625 115979.5149 92233.00098 68937.37621 0 0 115904.9175 82121.75272 84347.39824 180172.4382 110856.8476 58514.99084 117901.1053 54096.74928 150868.8926 103147.8234 224897.8093 241601.4819 132994.7967 114698.1399 164532.9585 51376.30604 86767.09133 106906.0199 0 0 0 0 0 0 0 0 0 0 199915.2516 102302.4926 123184.2827 133412.4118 83834.84317 85506.23973 0 34259.05233 112785.9916 124082.7123 159357.7893 114469.5789 0 0 163804.0953 88375.88107 124510.1489 0 0 187666.132 176064.8977 185771.2392 157427.0863 109874.4447 102553.6719 112507.1292 188707.1675 259568.6926 77779.61801 105042.6077 101534.7321 144037.3738 126429.9311 146115.8892 0 0 0 0 0 0 0 994.6599_213.4 - - - - - 994.6599 213.4 4 995.6367_191.7 0 0 0 0 0 0 0 70613.78378 0 72942.94385 57725.98576 0 99066.7811 0 51057.45957 0 0 0 87618.80739 0 92067.25446 74656.40994 0 156080.1989 0 0 241773.7279 155967.0288 0 660206.8096 147978.369 84984.17646 0 82039.10137 92280.33254 491333.1447 213444.8419 0 82551.68236 80844.51578 59012.30102 90724.79622 0 76245.21208 0 0 0 0 0 0 0 0 0 0 0 0 0 95265.18021 0 0 164217.8091 0 96555.50666 0 0 0 435649.7375 0 0 141453.6886 303570.3685 0 0 0 204789.4595 0 144492.321 235294.4598 0 0 0 42709.19133 338521.9244 250380.2748 0 161828.3856 0 81612.10226 96117.21643 0 0 0 0 0 0 0 0 0 0 0 0 0 110724.3824 123317.3067 0 41790.41018 131112.3776 164038.383 140107.1943 0 172490.3876 183112.7367 56615.14633 59122.432 78872.92802 423714.3107 411952.5533 150783.5534 0 170362.7541 0 0 67088.79835 245508.3317 0 38153.88553 0 247910.761 33724.83713 0 79815.27875 664694.1808 331922.3448 122505.8003 31956.51713 75068.27173 42488.69885 93054.96742 221645.164 248528.1477 0 0 0 0 0 0 0 0 0 0 233110.9025 0 0 0 83404.42731 0 398108.8541 700276.0524 106297.9672 0 135072.5184 91408.82836 0 58577.19634 0 70807.90702 385409.4554 0 0 0 79631.98274 115121.5135 39557.03834 298781.578 116633.2795 0 95226.27121 116325.703 0 0 0 66863.58665 209963.9604 122363.4142 0 0 0 0 0 0 0 995.6367_191.7 C20642 1-Archaetidyl-1D-myo-inositol 3-phosphate;1-Saturated archaetidyl-1D-myo-inositol 3-phosphate;Archaetidylinositol phosphate M+Na-2H Unique NA 995.6367 191.7 4 997.6208_201.3 610261.7931 453436.9196 244463.3739 262483.4331 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 54669.07149 0 0 0 0 0 217681.2466 0 0 0 0 0 171648.9056 0 0 0 0 0 0 0 0 0 0 1009128.443 745701.425 561683.735 330321.5881 461627.6092 449147.784 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 1106269.299 1006381.661 531927.214 382787.207 509041.8289 513787.8986 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 619466.4036 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 900144.7643 870672.7311 669074.2537 553435.3455 557415.3829 535609.916 0 0 0 0 0 0 0 0 60524.39129 129676.0281 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 724537.611 793676.4697 931259.7989 885916.7621 997.6208_201.3 - - - - - 997.6208 201.3 4 1001.5432_244.1 0 0 0 0 0 0 0 582977.1024 0 329956.6901 739363.5802 0 764505.7134 249097.9586 209107.0851 347608.243 117957.351 0 713517.278 177942.2271 301826.0214 394035.3554 355423.1808 0 0 0 443823.4049 369203.9553 526215.9628 242106.9416 436454.2496 424932.7439 383383.1853 470614.8138 994241.2204 503799.6761 222153.0953 625565.9437 177866.9341 296164.4641 1553802.477 268799.8721 294845.7606 0 0 0 0 0 0 0 0 0 0 0 0 1421942.782 0 0 0 0 0 30660.2485 0 202502.397 881295.926 320206.0591 767062.6088 363919.9371 392079.3501 189722.2474 128827.8245 49774.29283 0 0 203721.2658 269653.5455 0 217849.2344 336460.8268 141303.0684 166866.384 364733.8569 102357.3327 155672.5987 95063.72648 201511.0135 0 270350.0779 0 260322.8775 1488812.904 218687.7879 0 0 0 0 0 0 0 0 0 0 0 0 428737.159 209252.1031 0 0 0 171597.7552 285639.8874 266368.4203 201680.5676 196508.3847 1571326.836 226024.567 281818.7119 848101.7623 288992.4932 195960.6246 0 0 275533.517 218826.8272 219984.046 179324.3852 248570.8277 184847.9953 238469.6517 0 0 291130.1041 372464.2673 0 0 184320.1653 0 0 185824.889 238999.92 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175081.2953 0 570851.1614 0 0 0 171051.757 378116.8128 0 0 0 0 125411.8894 0 0 0 162300.6953 0 0 182619.5326 0 0 0 0 303960.3294 249037.8913 0 0 0 0 0 0 1001.5432_244.1 - - - - - 1001.5432 244.1 4 1001.5562_196.4 407095.4392 144221.0008 108165.6415 202681.8688 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96716.77003 0 0 0 0 0 0 0 0 0 0 218545.9695 163733.0243 97145.4643 56598.08036 129456.9274 190216.8234 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235199.8076 214478.7595 200272.1848 52390.11669 89140.15826 90231.44806 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207762.3432 133176.052 54352.27862 76694.10456 85401.33598 78763.73583 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144722.5779 0 0 0 0 0 0 0 114665.897 102603.965 99983.22983 173093.7208 1001.5562_196.4 - - - - - 1001.5562 196.4 4 1007.6695_222.4 0 0 0 0 0 0 177459.4244 137191.5535 156562.5194 118217.1802 133512.42 161105.7167 245772.2896 154792.6022 166236.6331 131719.9691 141172.4334 149029.3091 210631.6478 145394.8332 203353.2728 155201.6907 0 193907.5686 0 0 140540.6712 277595.3608 141601.8022 92868.33927 201965.8134 170138.0306 0 136593.387 166481.6355 53621.34603 151495.9264 196232.2238 104446.8552 167249.6239 149605.9662 186760.9131 115148.9139 144861.6046 0 0 0 0 0 0 0 0 0 0 338987.2021 598744.525 0 89696.1006 217397.4248 117619.7108 134278.0188 159537.8947 202886.0542 0 265977.1158 325375.1923 267774.258 67993.00283 225820.147 0 588473.3362 161697.8607 0 0 0 214666.9688 239666.6697 251241.4973 102651.9482 11508.17598 175533.3289 47994.66341 314573.3886 138325.5368 150968.7006 151990.4502 137322.7377 20479.27928 115566.7364 44242.8527 52324.86017 142295.6734 0 0 0 0 0 0 0 0 0 0 420134.9672 237468.1408 46047.46654 122036.7463 284544.5229 600214.6386 621135.0751 197673.2322 113507.8945 122374.2405 158872.5063 145935.5311 220751.8313 136651.8924 89447.41252 213884.3506 163128.8324 154348.5849 0 0 112141.7182 137742.0735 139621.8408 64464.14657 61112.30481 150077.2591 252860.2734 90504.89415 65807.52323 102738.6816 341670.7304 347974.2209 46224.46347 46681.95552 351998.351 103398.6701 145250.943 213770.3526 0 0 0 0 0 0 0 0 0 0 145293.4161 0 100931.286 73874.55283 141943.6653 84384.18669 412796.5474 0 177021.309 57107.91627 189563.0895 263776.7727 0 110049.122 255346.2749 163761.5617 186810.3127 0 0 131262.4348 85304.3789 281239.8789 110128.4522 114215.0035 121982.514 198045.1425 93272.5929 448239.6426 178208.5986 186097.2922 209711.0568 243188.7797 84703.40987 145044.9623 0 0 0 0 0 0 0 1007.6695_222.4 - - - - - 1007.6695 222.4 4 1008.6759_222 0 0 0 0 0 0 0 0 0 104905.1308 0 153072.8592 176215.2151 0 0 135985.7435 156658.0387 0 146033.983 118046.9034 0 0 0 143940.0284 0 0 0 176330.2412 0 0 154383.5736 0 0 166580.0238 125625.2536 0 142143.753 0 0 158161.6061 0 0 0 0 0 0 0 0 0 0 0 0 0 0 457963.936 0 0 0 0 0 0 0 0 0 244018.1708 73314.2911 176751.1614 155436.9579 297592.3949 82482.42261 259563.4074 214102.5858 0 0 71431.13259 231593.7305 75561.26436 137401.7599 262398.4921 100355.4059 439787.2174 137987.8688 155011.061 281760.1119 11895.01956 254055.4524 214571.8734 109505.5136 202170.7973 102820.0005 120632.9043 296527.6527 0 0 0 0 0 0 0 0 0 0 205424.4996 313189.4033 84387.78267 71446.07375 249253.8001 256688.9523 246135.4414 230095.0297 172135.4135 65807.12848 228800.6276 208979.9142 302727.2347 0 155035.6039 352975.9373 326898.2724 282036.4565 0 0 231118.2954 297153.3275 142067.5907 128414.2207 162506.3103 248328.2361 72423.0901 184746.4399 154931.832 171058.383 131755.1542 141782.0013 133648.4847 134220.8197 118931.9591 159971.8489 323299.4992 141617.2382 0 0 0 0 0 0 0 0 0 0 211639.048 0 0 109727.7544 233609.7829 0 351551.1221 0 308595.6542 81490.87908 134267.0298 131002.1277 0 121398.9071 144547.8716 248168.2475 211235.2956 0 0 198800.613 112367.9164 142572.899 160521.6961 187196.072 123438.8215 278010.6694 171794.8485 459934.8854 162916.1927 172515.5168 216825.1137 300376.2503 139931.067 96498.74091 0 0 0 0 0 0 0 1008.6759_222 - - - - - 1008.6759 222 4 1009.6481_198.7 0 0 0 0 0 0 0 47349.05076 65577.08342 0 43971.99876 80422.76923 184030.1741 52454.86959 46213.5713 20538.60418 19771.91066 33339.42094 136755.6819 42363.95439 33873.67078 45665.8196 0 170919.0794 0 0 59395.88162 307678.5664 0 953580.7974 168208.1189 40878.22095 0 32852.29522 104537.0808 659449.5221 80844.23888 12335.30116 13303.19878 85461.34353 50027.18325 15370.30619 0 25111.76163 0 0 0 0 0 0 0 0 0 0 128136.5753 18944.01266 0 58161.8312 106487.5331 40503.52154 52486.47294 46053.83335 56292.88693 0 42598.04961 102144.4198 70781.26904 47756.71594 76772.99484 0 224437.3489 67416.51911 0 0 293274.4203 91175.34499 70335.1033 29097.28437 50348.4287 26049.15206 82127.9841 0 112221.6632 59892.22401 77017.08551 56876.60377 50231.13513 31868.31375 40377.22462 32465.5356 173284.8468 49274.77986 0 0 0 172682.8732 0 0 0 0 0 0 66540.41699 103780.1809 54336.83436 44175.59147 114922.3224 239068.3235 238055.0958 78250.65376 59010.16516 0 69331.55858 81203.62774 113671.7654 78330.63559 60631.8528 115841.3659 85703.53999 65430.3888 0 0 72115.22523 72361.15066 73581.80792 48672.88749 67326.0329 67195.96899 93925.59727 65449.07614 47752.90958 64416.7873 142451.3952 154127.9948 60718.56207 69022.09617 53765.74915 59920.23877 77393.6522 94666.73731 0 0 0 0 0 0 0 0 177362.2977 0 68163.53168 0 53849.51826 0 67028.72814 0 191790.7075 323486.2095 89814.31751 0 64243.24449 61100.9358 0 63432.78949 110454.3766 75891.0629 92351.2311 0 0 75712.23402 57360.5184 114195.4186 59044.9241 138471.8038 63724.86972 84891.42275 57865.67356 189270.0322 86715.10263 79077.29812 69315.82256 93294.7148 77409.9634 55774.99945 105869.05 0 0 0 0 0 0 1009.6481_198.7 - - - - - 1009.6481 198.7 4 1010.6556_199 0 0 0 0 0 0 51310.38694 86318.18007 60930.21445 59763.91307 99445.30062 68451.34098 108149.5063 73345.02019 82040.83698 102143.56 37914.82215 95149.69937 115700.7341 70871.53354 78705.51604 79390.44361 0 54364.18686 0 0 62376.8032 84771.66493 0 245586.0469 56319.78338 59022.4839 7783.437002 85783.01872 60749.85348 191531.543 86920.69921 64957.61819 68596.41929 77292.48282 120005.9579 92584.67522 85075.39182 66024.61001 0 0 0 0 0 0 0 0 0 0 177040.9984 159580.3762 0 90836.23482 100965.0652 100273.1063 108583.2026 134703.9709 114853.0864 0 96848.97605 118303.7062 69248.92767 96999.64347 57433.29417 0 96530.84296 65453.29755 0 0 78694.97362 58258.73453 65841.46644 68147.60829 112649.9307 0 96975.09218 64578.10851 88296.08036 88895.64882 69255.13011 102410.7488 0 60101.63222 79658.15966 90939.35026 94771.54889 71460.09479 0 0 0 0 0 0 0 0 0 0 0 316476.8605 0 70335.36914 15275.66687 120893.6008 119573.4086 227768.9215 0 242591.3894 0 78532.09601 96479.01854 148371.5414 158851.0471 65513.46352 43764.90035 329644.1748 0 0 66429.90757 213173.7489 0 52493.97653 0 196148.8247 170253.4056 200294.8261 0 157489.8393 28663.01322 25008.34543 123175.0978 0 86272.52346 0 179307.6164 0 0 0 0 0 0 0 0 0 0 0 118073.8888 80963.93567 24038.22696 9383.670054 174230.8298 0 231760.0724 423765.0266 333385.8288 8603.832126 0 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0 0 25441.02208 0 0 0 0 0 0 25434.50687 0 0 41282.41775 0 31258.71472 0 0 0 0 31318.50129 31105.67134 0 0 0 0 0 24990.06786 0 0 0 0 0 0 0 0 0 0 0 103002.2092 77291.04809 0 0 0 0 0 0 0 3798.738227 0 0 13203.44518 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23459.46765 0 0 0 0 0 0 0 0 194035.99 176843.7932 0 0 0 0 0 0 0 0 0 0 0 0 0 42536.626 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 342292.653 287548.888 230586.3788 629749.3238 1024.6516_202.6 - - - - - 1024.6516 202.6 4 1024.6695_205.3 0 0 0 0 0 0 0 23675.06913 82205.39076 0 28252.60207 79799.19624 271085.8977 73374.51277 92227.11892 36802.51723 8657.965867 25379.21678 171234.5882 27149.28263 20972.783 43016.83878 0 164974.8804 0 0 17859.85889 399021.2435 0 367866.0673 220083.9392 133996.2065 0 33153.60247 121181.4196 250955.2709 56802.02808 0 0 68158.6899 58390.54871 0 0 0 0 0 0 0 0 0 0 0 0 0 63541.45071 0 0 417643.622 46272.16177 0 0 0 0 188486.6295 155460.3918 70392.11291 20489.14746 211024.4141 31680.97509 148822.6153 273030.358 6134.689686 0 0 308878.6088 25594.14682 4036.06234 0 0 134087.5179 28718.8833 0 85235.35628 0 17971.9868 0 0 156511.6214 254863.5429 138013.1304 268856.095 235321.9119 0 450415.2484 0 0 0 0 0 0 0 0 99643.1795 101344.0552 98356.18228 85941.13898 109604.568 156325.604 164423.0396 89148.13513 76776.57906 87079.67978 84126.67158 92975.7616 99105.77475 86070.66346 128717.7702 103028.2484 115610.4926 145082.4667 0 0 82737.14195 88589.36164 88219.34525 89369.50765 138104.8273 80358.84006 98251.58798 108692.6482 107991.604 104759.6777 122671.3575 125849.2997 104588.5404 124532.6862 114442.3355 120650.5132 91787.73532 101193.162 0 0 0 0 0 0 0 0 0 0 471954.4426 159468.5017 0 193627.5153 0 140222.0015 0 294185.005 90079.72474 0 319283.1371 92085.25585 0 0 190394.2712 0 92861.07447 0 0 18254.01757 200674.3678 220183.3066 0 0 0 110327.9907 267003.8599 478807.8402 167386.6504 24057.1608 0 148793.9974 257983.4689 208751.4793 133984.9597 0 0 0 0 0 0 1024.6695_205.3 - - - - - 1024.6695 205.3 4 1025.5798_245 0 0 0 0 0 0 0 893237.6405 189230.7363 0 259699.7978 303479.6303 258053.1795 228906.42 0 309154.3995 186927.3572 653775.1539 227881.2587 0 0 266190.3302 285334.7599 0 0 0 188229.0211 625157.4143 87193.49722 55642.83683 295400.9601 429243.8025 392552.2437 665193.4137 233563.0348 38047.19848 234717.015 630937.0173 355607.359 573153.6536 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116739.3468 517395.3427 0 0 0 0 0 0 0 0 0 217489.1712 0 312864.6152 0 0 181165.8815 0 0 0 0 0 0 364857.1064 0 0 0 0 43069.02558 85778.81614 0 91713.6662 0 459855.0301 0 0 0 201593.1758 0 0 0 0 0 0 0 0 0 0 697876.329 0 0 423797.8213 0 0 0 0 134194.3553 239103.9798 0 0 0 0 0 0 74266.91434 0 0 0 301162.7529 51132.91126 0 0 0 0 68646.03232 0 0 0 0 0 0 0 0 0 0 0 0 0 407157.2227 817402.912 552366.0429 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261582.7119 0 0 159711.6412 0 0 299945.3558 0 0 417351.1766 0 0 235288.9264 0 0 453209.9248 377552.8812 0 0 0 0 0 0 0 0 0 0 0 1025.5798_245 C20352 transoctacis-Decaprenylphospho-beta-D-ribofuranose 5-phosphate M+Cl Unique NA 1025.5798 245 4 1025.6291_217.7 1209837.154 926646.1816 681924.8804 703880.1493 0 0 0 0 0 123452.1831 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 93775.34406 0 0 0 0 0 33051.65294 0 0 0 0 0 0 0 0 0 0 1542424.756 1282065.124 1876632.803 1071905.332 2423194.342 1159677.702 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1179817.873 927198.0611 626000.5073 1300943.444 969629.8266 845462.8885 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 105391.3281 0 0 0 1374027.817 1239305.713 785995.1235 589404.2888 799106.1617 834739.114 0 0 0 0 0 0 0 0 77681.98635 123891.7586 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1224525.023 1940398.931 1038268.807 0 1025.6291_217.7 - - - - - 1025.6291 217.7 4 1025.6469_181.5 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 97297.42153 0 694764.3235 0 0 0 0 0 483229.9711 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122543.0546 149448.9477 0 0 0 73112.45411 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206213.8875 0 0 0 0 0 0 0 0 0 0 0 0 71226.98001 257818.2035 0 0 0 0 122506.0139 0 0 90455.36152 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372607.8872 0 0 0 0 0 0 0 59865.77574 0 0 0 0 0 439054.4959 732967.5377 0 0 70676.08637 0 0 0 0 0 0 0 0 0 0 0 0 0 78552.29828 0 0 180260.2282 0 0 0 0 0 0 0 0 0 0 0 0 0 1025.6469_181.5 - - - - - 1025.6469 181.5 4 1025.6738_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 81704.63319 0 0 0 0 0 0 46906.51252 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 93456.11842 0 56184.36737 0 171275.4199 0 0 0 0 0 36028.06977 0 0 0 82161.97747 0 127051.5108 115801.3006 95094.63513 59127.23125 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209546.2794 0 0 126296.7097 138491.9018 87756.10984 97593.85853 114377.9207 0 0 0 79289.76942 0 0 68986.59298 0 0 0 0 0 59386.10386 0 0 0 0 0 0 0 0 104452.415 71545.81428 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 41760.08457 0 0 0 0 0 0 105288.0904 109173.0471 88474.43207 0 0 60899.61373 0 143342.9579 110732.7872 0 0 0 0 158716.1682 0 130969.2813 0 0 0 0 0 0 0 0 0 0 0 1025.6738_205 - - - - - 1025.6738 205 4 1026.2554_26.6 742799.7195 0 0 0 0 0 1752508.161 3007377.769 585357.8163 2406910.585 2910835.898 2390366.942 2539610.077 6632544.667 4116927.161 4713715.545 2163404.36 1366954.621 4317913.049 4973291.638 455269.9505 6039973.237 0 2905302.479 3152089.52 1250581.441 0 0 2150796.266 2227739.836 2644470.493 5333286.861 2457235.056 4218109.081 4496088.306 0 4010190.819 2953929.241 3128889.276 2093847.307 4435560.081 3439987.443 7225781.179 4914304.21 0 3265160.424 0 1767439.018 0 0 1023351.958 5931267.828 2148237.299 4895047.944 1851924.03 5924966.706 1312412.618 992057.1597 1336836.196 2537002.119 2704785.358 2025642.713 1306932.631 2711535.376 5003223.639 930238.2839 1459011.064 1834690.56 3906058.156 3429367.003 2698091.971 3188128.463 2427936.919 2734261.263 3253256.049 2264213.083 1860049.397 973124.0996 4068807.197 4015685.857 2483991.623 3501996.68 3475481.072 3974757.574 701267.7316 4122807.337 1622181.377 3407247.47 3186362.229 3292015.127 5120530.573 2765647.74 810892.3252 1278029.586 0 5955231.978 0 0 3929357.505 477851.0652 1829727.516 1588781.501 2354387.68 2834817.79 4523096.644 3488140.339 2881060.554 5554980.458 4237597.315 3587433.213 1055904.656 1002040.833 1623661.272 1965271.068 2298966.544 5065427.931 3177648.493 1389383.052 1707293.71 3362480.333 2679831.082 2379417.614 2877578.172 2492659.227 2622328.472 4110409.996 4049050.845 2198359.055 6304095.971 3661751.772 3820053.669 2116609.888 1985646.253 1596096.829 4317164.896 2166173.234 3357675.246 3913422.011 3439780.034 4207702.295 2457536.421 826552.535 0 2853877.686 1174399.336 793876.9665 2749953.342 2875508.465 2216788.518 1355164.234 3915405.843 2713296.617 1127496.338 809067.6119 1935734.041 2369438.538 4458909.489 4768877.482 1240277.841 2052293.191 5160591.857 6042246.468 4611294.88 4401365.385 3442339.918 2103622.037 3195059.048 1063706.36 1179730.974 3146410.273 3423508.338 1674511.947 2423685.69 1639242.413 1228917.452 3975872.477 2350671.004 1172149.287 6021367.886 1357610.115 1084029.995 3717162.597 3168681.324 3016873.049 5936855.57 1391053.993 1020600.011 0 5973460.917 0 2723488.698 1026.2554_26.6 C05261 3-Oxotetradecanoyl-CoA M+Cl Unique InChIKey=IQNFBGHLIVBNOU-QSGBVPJFSA-N 1026.2554 26.6 4 1026.5897_244.5 0 0 0 0 0 0 0 198170.5276 355611.2924 344774.9845 570941.1792 248586.0002 482189.9243 305492.1593 192421.726 268532.6171 174253.8367 584565.8874 544003.5296 191095.2212 93848.44082 458864.7611 527251.0239 282164.9237 0 0 310560.7846 512227.2803 227812.7642 0 445580.6016 279391.9507 116532.5714 360014.2477 318417.1194 0 0 590440.1785 341929.0203 802096.3308 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 423940.704 590075.4204 0 0 0 0 0 0 0 295380.7074 181619.4488 0 0 0 0 0 0 0 0 619049.1653 0 0 115219.4604 0 0 0 0 0 0 303288.0488 0 0 0 0 0 0 0 0 0 467991.6656 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 707697.3498 0 0 0 263847.4451 0 140191.4754 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1026.5897_244.5 - - - - - 1026.5897 244.5 4 1026.6345_212.8 1354760.784 1450339.988 1080161.64 959890.5103 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 718372.3876 872464.0862 787450.5484 1008148.611 529815.4186 1039548.944 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 377388.5502 948130.6171 1090656.883 634719.8461 599221.6841 863487.8849 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 0 0 0 0 640539.025 175801.8598 963842.6605 385617.0379 422010.2269 477131.8157 0 0 0 0 0 0 0 0 229477.2466 277736.9 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 1806139.404 1026.6345_212.8 - - - - - 1026.6345 212.8 4 1028.2523_26.3 3217327.876 0 0 2764207.612 1067261.234 1184549.031 4255617.812 5219505.808 3983213.581 2154071.557 6139054.075 3133411.145 311527.568 2551324.99 4415934.82 6159056.457 4189013.706 2827191.084 2946365.414 4121583.755 6880162.281 5679209.632 1726333.623 5502869.049 1586284.097 3052762.494 3567100.577 2570504.986 4582353.743 1098906.843 4391397.209 3075037.245 4676096.9 5802010.647 4978581.066 593037.4134 4464626.514 4628292.428 4095183.814 4546019.894 6170481.697 2628994.435 4621991.401 3150486.476 2891070.566 1608360.6 0 0 4190363.699 3503607.069 7327661.126 6162448.126 1986841.674 495182.4003 5052496.804 1777218.746 2979499.094 1305236.323 4347383.099 2774701.929 3360142.391 3066064.588 5931703.07 4077766.567 4301836.683 3872487.632 4995838.013 1556041.805 3545240.311 2272231.688 2378508.231 5415911.671 2757248.056 1342319.408 1937062.019 2063428.89 6083903.733 2733536.883 2255553.289 1973233.106 3925155.74 3095702.571 3827708.035 4378573.604 830555.2815 4186597.139 4714012.78 2523655.267 2104073.805 2989655.798 2494068.431 2845061.942 2272499.622 3544600.181 7642509.517 0 0 0 3159223.815 6302212.679 3181769.423 1795498.867 3845940.943 1779491.517 4046122.104 2948482.373 3454082.326 3429544.133 4811040.861 2017160.412 2933921.008 2411283.155 4645699.029 4023678.177 1038106.872 5321496.054 5708348.668 2017714.215 4274310.014 2026092.62 2027633.754 3182276.322 3489164.217 1732708.069 3688997.618 2057779.662 1695326.54 6568803.956 4204533.861 1786161.61 7685184.874 3516979.328 5099126.258 3174004.792 6908161.855 2987816.451 3911348.317 3144387.894 4503114.042 2096986.43 1045325.742 970232.0089 0 0 994829.3347 862352.3015 0 1042196.764 1988876.657 1239117.473 4915107.041 1836406.894 1335922.669 1570802.029 5927472.694 4629884.945 2919612.338 2385675.98 1502137.774 5758439.343 7139593.086 3111861.134 4349900.95 6230312.518 1258931.326 2136185.526 1941852.471 1534435.912 1425141.283 9139955.638 3848702.641 1566520.957 2115523.077 2860807.999 4455019.852 4955791.632 3458386.348 1432534.332 6322528.157 2085941.957 4924183.215 4385066.747 7653225.238 1607518.496 5386158.385 1801849.492 3574109.447 941626.4143 2575380.016 2295716.174 5221659.004 1028.2523_26.3 C04700;C05892;C19720 UDP-N-acetylmuramoyl-L-alanyl-alpha-D-glutamyl-L-lysine;UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysine;UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-L-lysine;UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl-L-lysine;N6-(UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-gamma-D-glutamyl)-D-lysine M+Na-2H;M+Na-2H;M+Na-2H Multiple InChIKey=BBBXWRGITSUJPB-YUMQZZPRSA-N;NA;NA 1028.2523 26.3 4;4;4 1030.2483_26.6 3026358.37 0 0 0 1870940.597 1871164.41 3678389.144 3241151.204 2543625.804 6520169.612 5031354.278 4127082.653 3577043.289 7877606.437 2733292.818 4170480.745 4568635.158 2525405.907 4658292.647 3767929.246 5443097.334 7897129.321 977535.9275 3498528.183 3464519.272 538762.357 3846303.974 1998086.756 4783113.74 2365356.808 3762030.024 4440406.779 5926908.465 4738299.383 6364850.122 1541260.159 5224045.659 6284543.293 3986768.679 3671156.179 2612342.166 6053697.133 5550419.451 6027609.069 1848914.357 2629003.29 0 0 0 0 0 9869625.549 3550069.342 3678174.512 4022255.083 3554851.227 4367714.954 6207568.934 2712782.653 1492522.43 1368109.09 2500343.515 4332003.156 3683013.277 4945939.397 2814132.774 3278691.185 2719327.645 1601512.442 2900559.467 4750127.94 7761599.697 1227556.126 1761390.681 4124959.563 4322688.08 3628197.625 3951132.934 4170854.892 2908517.671 6145986.152 4876855.605 6970269.344 6783690.424 3560976.346 2139889.16 5795985.913 6611723.796 5279170.562 3334864.067 3522758.23 3083077.463 1208420.333 3486599.285 552656.5055 404460.4206 0 0 0 1182424.632 2106749.029 1315840.664 5150345.5 2787890.999 4218523.847 4681737.602 4704367.047 7953915.537 7569392.267 1299475.33 3394151.861 1827804.743 6819878.278 5129511.791 3365961.214 4296780.833 2475224.248 4145242.03 5842782.218 4230908.781 4081371.403 1214932.112 3437176.564 3329748.027 3037914.985 3783621.577 3524545.945 4151882.193 6287671.805 2972394.882 6894657.367 4183200.769 2436696.645 4204361.336 5430993.737 4213347.61 5740453.981 2838595.866 5169244.475 5110755.114 2749960.654 1258377.767 552461.6372 297374.4941 0 0 1961216.971 646324.9527 4959283.327 1338082.361 6112698.842 2357415.033 3371213.583 2330094.566 4154294.955 5247605.303 5336991.664 2668524.754 3099991.542 4219971.101 7260887.61 7248612.819 4964311.881 4718182.542 2794901.691 3678821.189 1516672.187 1357179.88 4071716.719 7433758.333 1641338.052 3799068.38 2187185.153 5596259.848 2674841.915 7935796.997 3237679.423 1654681.002 7930764.618 2035671.355 4588446.049 7669005.105 4780650.038 2755212.552 6058989.07 2587441.663 2496069.89 0 1513468.926 1912435.266 1907462.692 1030.2483_26.6 - - - - - 1030.2483 26.6 4 1031.6273_198.5 440430.6731 222283.7151 190448.4871 110156.1379 0 0 0 0 0 0 0 475606.1161 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 123952.3296 122271.3219 164690.2795 234009.0081 291312.2533 259576.6044 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 0 0 0 0 131699.6305 120580.9611 211849.1731 253396.612 107308.7385 111493.8553 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253642.14 136853.5124 189491.2016 203464.6634 199271.6317 203588.9927 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 275178.507 81116.49842 220598.8637 283159.3135 1031.6273_198.5 - - - - - 1031.6273 198.5 4 1032.2468_26.4 0 0 6452251.209 0 1201631.913 0 2098495.075 1225697.563 1835549.382 2953837.365 2856524.058 416943.0499 1544375.057 1659431.42 2144058.52 1663127.389 3895724.714 3250155.857 2107742.45 2532824.095 1367016.171 4823283.449 745753.7816 1657971.037 2001059.496 3648497.35 2806834.901 826231.8274 2335321.437 3058623.742 1697920.578 2625692.321 4146730.613 2470520.425 2517124.257 1862693.763 1671993.756 491202.7123 1270866.956 1479445.335 3789513.504 820711.5267 1895898.85 1898233.055 2467237 2832759.86 0 0 0 0 4425491.26 0 905972.1135 1835261.309 3082816.419 2516592.261 4660451.525 2317331.392 963279.4543 3113945.614 1929306.727 1435400.377 2014594.948 0 2111781.623 1238434.86 2170294.037 2946600.851 1540593.306 1969951.123 1620190.962 2630088.595 2491821.379 2507826.66 1162689.907 2823328.134 1170612.126 1045855.337 1227527.86 1774527.662 1630370.044 1518310.386 1686947.955 3829773.243 2748015.966 2528031.208 2394368.983 2422818.782 2010521.903 917092.0604 1626118.844 4197524.45 3301584.843 1456792.854 520988.8708 839658.6612 0 0 3211430.708 0 2193106.277 912263.9605 3287780.403 2368666.882 2558142.888 1796202.887 3263866.43 3468157.555 3506746.884 2875892.084 2520552.508 999723.8588 490129.6912 1906436.824 1268028.413 3372455.544 3872758.335 1244066.922 2164282.117 1575658.842 416205.3907 1745061.535 1923604.661 2023252.851 3412541.724 1290905.002 1438934.945 4801607.326 3111841.392 1973241.126 2055881.682 3715497.289 2471582.358 975911.9126 3930182.337 2002323.147 1370812.863 2866598.262 2570331.53 2413467.582 787016.9668 2909574.37 0 0 0 424647.1197 804789.8441 0 1475812.322 1287012.554 2719230.459 1784679.437 3018262.59 1548903.138 2065988.841 2129861.331 776621.5547 2734895.762 2683264.473 839049.8581 2341638.903 1304688.548 2533442.168 1973315.446 3706878.993 2454867.546 2756003.836 1116343.58 1937903.426 3595246.136 823561.6113 2497327.432 849064.9375 2153578.896 2802400.186 3295423.71 995478.7186 1940933.141 2590870.151 1014881.961 4153724.638 2094091.019 3963478.025 3237453.73 3804970.462 864672.4883 930238.0317 3449881.774 6393997.857 0 2944615.909 1032.2468_26.4 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-H2O-H Unique NA 1032.2468 26.4 4 1035.6629_222.8 35180102.18 43044626.82 35316798.15 35375415.99 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 1173647.077 0 0 839846.676 0 0 1021067.47 0 0 0 0 0 0 0 0 0 0 41457155.73 39077415.82 35636847.79 29339835.53 36468510.71 37711472.63 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 40524729.44 40877734.42 26922216.93 28271713.74 34762576.78 33530868.36 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 29779629.38 30841028.2 26297741.89 38686824.85 39008039.7 38499333.51 0 0 0 0 0 0 0 0 901506.2293 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189618.1473 0 417443.8099 423723.1997 295081.3475 986013.6742 331742.6331 889160.2595 0 0 0 0 132729.9456 0 1851074.206 3694704.587 388174.8422 103864.4407 0 734761.8319 506480.9901 176706.2424 216339.6954 223285.9062 182356.5603 0 381175.521 57707.16039 708506.2548 133620.6156 170041.2041 235079.5312 610053.6982 213289.9109 418369.0215 951347.7715 193768.4155 1783410.977 188152.4631 211280.4646 793130.1221 0 171759.1681 171105.9107 0 1838059.667 0 213306.7812 0 222879.7682 229214.8974 181116.2771 151713.1298 686735.0668 225543.7215 384986.3458 143023.337 0 0 0 0 0 0 0 315989.6506 122371.8379 265309.2786 116560.2594 74588.34505 401303.4369 746915.0078 166942.5705 774756.9774 165871.1621 2593679.729 1003432.471 937651.0763 825176.1493 222952.3994 204173.0941 179431.3491 115890.6598 210250.0225 1079052.319 152110.8032 171847.7604 138982.4506 171567.5197 106895.3704 1438025.37 628416.1247 0 231852.485 184318.4748 688361.7742 0 215175.2297 249837.6933 231418.2095 146266.5137 271132.0863 214075.7485 0 1652545.775 0 0 483449.6236 1051.3462_19.9 - - - - - 1051.3462 19.9 4 1051.6706_20 0 0 0 0 0 0 21744.818 0 0 314867.9786 0 0 0 835084.6154 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12436.70152 0 0 218244.9615 0 0 0 0 0 0 0 0 231968.0293 0 0 0 782636.2437 71309.13398 0 0 93870.88703 231485.7649 0 77369.22573 0 0 0 0 379939.2831 36740.00404 19830.78331 193320.0943 0 0 14877.35238 0 0 0 30612.05707 201946.2692 0 0 0 0 0 0 20618.07509 125347.1462 0 58487.70853 0 0 0 89068.15034 18911.84813 0 0 0 0 0 0 0 0 0 777284.2134 0 77438.14485 0 139553.7865 0 0 59315.7423 0 0 0 0 0 0 0 0 0 0 0 304229.0471 48597.07525 0 0 0 0 0 0 853570.3621 0 0 0 0 0 193842.3446 846371.18 69847.98086 0 54432.99896 0 0 47511.51771 0 0 0 0 0 0 111164.1254 844622.8796 0 59490.57488 0 0 0 0 34400.7746 0 0 0 171579.6175 0 0 0 49997.76783 0 0 30423.7164 114323.2071 0 0 0 0 394345.4532 0 0 0 0 0 0 0 321874.2906 0 0 0 0 0 0 0 0 0 1051.6706_20 - - - - - 1051.6706 20 4 1051.691_219.5 2343997.495 0 2664316.423 1080704.779 0 0 97058.36172 68941.52934 95477.70158 54977.70351 71329.7828 94314.01538 166878.9209 98374.25056 104304.0244 76227.03033 62081.99143 87126.57783 136098.4403 91616.86207 67120.20517 84002.43995 0 137653.9716 0 0 66062.75436 197513.328 0 65079.87264 146147.2874 60708.89892 0 72177.2144 105952.5118 42842.14802 98177.91937 61149.77582 63027.48647 103348.3145 84263.94246 60771.72081 52927.87109 96076.50149 0 0 1251293.699 1457607.336 733839.2599 1576427.212 1214105.538 1991650.523 0 0 190879.3168 0 0 0 117965.6567 37722.63099 47613.32898 27247.61289 99404.09935 0 56036.65078 182504.8449 90386.59353 55741.67247 104477.4445 0 329592.3988 98409.72182 0 0 38126.11247 115260.1231 123587.6239 104465.7017 67885.10293 27241.2718 103854.6081 46652.30091 177206.0386 86916.84066 105637.1602 94869.04264 78887.60613 0 53302.46486 130079.9651 179077.366 92135.79613 0 0 2457316.299 1248940.222 757776.906 826553.2109 1984086.755 1262455.308 0 0 63256.7596 184812.2524 0 0 225846.9141 573408.7916 626115.7015 132811.0814 17925.66344 0 85198.19811 76014.40676 184022.3147 72848.53236 561090.509 161801.4893 126524.4938 79096.84781 0 0 87618.53053 98320.19638 92834.26267 27628.80823 11955.20398 81338.83188 201957.4218 34394.94623 215259.682 23165.12434 329530.0661 357061.5387 0 0 0 180381.0999 125803.446 196518.1802 0 0 2678544.957 0 1297858.984 1519500.76 1049165.806 1531853.25 0 0 99528.84323 68735.62002 0 86693.30946 110317.2165 0 46165.80258 10603.16448 178123.1802 161072.9899 83751.04795 0 0 314063.0521 234341.9381 120342.7361 182860.2626 0 0 126333.7377 135725.9771 319402.2977 85846.09956 112676.2767 101949.1651 167655.2152 80592.18271 489070.3612 154420.9944 172719.5126 125361.3304 266319.5535 78644.93701 0 0 0 0 0 0 0 0 1051.691_219.5 - - - - - 1051.691 219.5 4 1052.0104_20 255062.3919 0 0 0 306729.7699 0 311886.0754 329855.7623 0 393617.9543 377481.1416 0 0 303305.9134 305041.5723 382116.7494 360579.4467 346277.3423 359743.9459 273363.6194 338486.8248 487301.3464 270789.7084 960250.7382 369329.0476 483325.3807 382990.3109 319511.2812 415546.4108 435685.5567 322990.6238 351990.5719 521047.8745 339865.2635 434925.7187 275738.2851 307911.2561 389618.8312 305645.9576 277759.8577 490172.8645 382703.7094 446807.989 382047.0479 0 395274.5112 0 0 0 0 0 0 217643.5051 239723.049 370007.0053 319299.2865 369214.2209 335367.8039 345193.3129 299845.9926 477793.8504 461307.496 399854.4334 373953.6634 322390.8489 363583.8064 385272.4879 319879.2411 343815.7185 345987.7157 326954.1471 377319.8275 332288.3801 329794.8453 357699.0211 404759.7699 334811.3173 295855.3659 313347.8739 367711.4643 363292.4804 349921.426 381918.1927 426166.027 342017.8594 597538.8188 361671.0354 391710.7926 350444.4641 390392.003 345978.0049 356121.275 384387.9898 394528.5625 137174.677 222176.3219 647872.804 173402.8165 346045.4299 1236563.005 318668.3986 397645.8395 373634.0758 327186.2926 327343.2446 365942.6154 417083.5344 370941.2664 395223.9076 1354503.783 386573.4162 329109.7666 393162.1535 347084.2899 617618.4147 385715.5923 374780.6373 377351.1325 345155.945 376855.6512 338868.9345 363617.0195 345588.3748 380858.1981 353056.314 381304.9701 327935.0619 386182.9304 283378.8211 392915.4953 436192.4419 320923.0955 423715.8394 413870.8891 362358.968 460728.3712 360934.4932 383082.3164 384717.8646 414663.2261 350535.6105 368621.0827 251020.9988 305855.0258 140164.0335 1194195.835 0 0 263125.776 172499.5487 302128.1786 376921.7911 209583.6663 253278.9151 367017.6773 365481.2876 542687.6645 367668.2206 321204.073 396077.5878 633902.7783 385807.3074 528651.2792 422330.8504 354280.4912 286256.5563 314099.6865 343060.8201 278777.8242 366209.8459 409906.353 192050.453 256557.4271 412838.8313 394653.1873 427798.8121 318483.619 367929.9479 582211.6343 1033262.794 354777.5214 512303.3886 387260.649 561822.6993 588809.5533 363177.9615 466955.0424 0 0 0 316160.7891 1052.0104_20 - - - - - 1052.0104 20 4 1052.3344_20.1 0 0 0 0 0 0 162676.6427 0 0 0 0 0 0 110965.601 0 0 739650.989 72269.35817 555624.3096 0 0 0 0 1326148.166 0 0 0 0 53042.87494 0 0 579558.0306 0 0 0 0 0 61175.73326 0 0 0 21709.04571 0 0 0 0 0 0 0 186783.1962 0 0 0 117236.9266 153749.3638 374115.9092 434327.4538 0 196068.563 130219.136 173855.3668 246957.8657 0 0 333637.8854 948222.3021 95406.54335 0 0 201914.7828 0 234124.5917 135290.6905 0 356694.4754 93044.23722 388377.2707 242733.0051 285007.4376 202370.1983 138209.1372 163256.8425 143503.6644 1796566.122 574967.0281 3195341.477 147120.3 144436.4482 0 426069.1392 145010.2372 155342.7439 0 0 1345388.034 2821034.758 0 0 0 0 0 0 0 190136.3733 0 138371.194 441485.7785 94954.22857 205827.9845 0 0 96906.93569 0 1235324.561 98163.30688 99469.58817 223968.798 0 126786.4414 542016.9216 307003.549 216000.422 230385.3511 147256.3922 0 379349.724 239736.1763 668442.1797 0 0 355538.6035 294370.8849 0 98487.22135 1171407.177 107351.1727 198509.2414 0 144103.0368 116346.6141 0 0 0 0 0 0 0 0 114343.6099 145181.7993 62513.60712 102842.5915 377670.3424 100133.7413 57957.6996 1042323.911 100974.8512 0 119230.237 2661036.157 607458.1832 0 777727.7836 307302.9125 262586.6187 96265.1789 212721.7127 76415.5284 113883.987 0 178702.0972 365048.6798 99300.15246 187779.4405 0 0 0 0 0 493663.9106 0 588531.3301 402498.7535 0 0 156205.2277 185063.0692 0 0 0 0 1052.3344_20.1 C02249;C16164 Arachidonyl-CoA;Arachidonoyl-CoA;(5Z8Z11Z14Z)-Icosatetraenoyl-CoA;(8Z11Z14Z17Z)-Icosatetraenoyl-CoA;(8Z11Z14Z17Z)-Icosa-8111417-tetraenoyl-CoA M-H;M-H Multiple InChIKey=JDEPVTUUCBFJIW-BSQIERQBSA-N;InChIKey=PLHICYKOPITJJT-ZQSSIFHGNA-N 1052.3344 20.1 3;3 1052.6779_20.1 0 0 0 0 0 1467370.68 369547.6813 0 0 0 0 0 87788.93065 105429.7917 57651.72851 85778.9629 0 269114.6611 57626.17676 122832.3751 0 116026.0683 0 88721.00484 0 0 76280.48765 87322.94487 152196.5601 98591.36569 109989.0845 137520.3168 0 87791.08562 112155.7491 410533.5989 131486.4115 143819.283 84354.01717 88515.56473 150561.5565 157635.6948 356226.9117 0 1387580.8 0 0 0 36184.87889 601994.9684 0 0 0 248945.8395 214108.1276 199051.8524 383491.4535 166862.265 200632.5819 0 81763.8001 167563.3542 537138.1233 208318.7924 0 64904.75708 203742.04 156889.8642 111129.4731 132173.1924 360569.7264 277188.8954 103317.1723 457475.5729 0 0 170715.6094 105170.7904 545050.744 0 52271.80683 77074.30281 117068.3679 238264.9865 0 24912.76287 778781.0319 197703.9757 199865.6865 237408.5855 173254.4403 224267.593 0 746421.867 1315191.783 0 1860615.222 0 0 0 106209.3949 124294.6702 187361.7029 0 200509.3636 167650.6984 160777.7414 168027.3842 134324.6025 0 0 122904.4217 0 214326.0879 112546.1873 200864.4532 180865.0163 158670.0457 179136.7058 0 141056.7695 121006.8725 123007.8337 523414.3731 0 248665.9543 668818.3842 241760.1879 0 0 771206.2979 0 321261.6406 91313.90412 0 153979.5401 188025.7828 279413.3936 215405.0619 209896.3967 0 0 0 0 346725.5123 74904.4964 0 0 109112.2118 0 533659.3206 101798.3073 121542.184 118992.4586 205719.7754 248048.5395 234749.5983 132951.6795 190611.2965 157360.7667 258673.1282 0 186338.0507 100755.3489 119242.2017 0 165551.7044 0 409263.3185 0 0 104718.2487 80738.51431 131065.8993 1129111.826 0 226717.2548 320928.5555 0 159530.7457 0 188414.1927 265898.5719 0 229206.8659 769123.304 774796.7728 0 55609.27757 0 0 1052.6779_20.1 - - - - - 1052.6779 20.1 4 1052.6939_220.1 0 0 0 601549.4733 0 0 47667.77126 0 73697.0411 0 0 80990.59104 136280.5546 70644.65454 84988.87635 73351.32276 72114.66537 68961.88406 106468.7194 0 106065.0811 59750.15082 0 115790.2433 0 0 108176.7173 155790.0863 95570.99794 46017.04987 118048.353 0 0 66088.66351 79919.7137 0 145392.7941 56099.3858 50742.55357 78876.63798 109751.4991 0 47878.60024 0 0 0 0 0 0 0 0 0 0 0 123293.1179 0 0 22990.91138 311419.8412 139488.2792 38461.25521 201731.2602 0 719394.548 122915.4511 89817.5195 0 0 116219.3219 0 184028.185 0 0 0 0 0 53305.2136 15330.42388 32233.88255 0 49983.99407 56525.01835 85756.33914 0 50565.40825 212120.5397 33006.88349 16353.29066 125526.0788 0 129582.2114 45845.72011 0 0 0 0 0 0 0 0 0 0 121944.3413 72962.67831 0 75282.432 85978.2681 169106.3655 180387.5983 60111.79089 41942.07208 0 0 52404.48214 77054.44776 0 41003.97195 64173.9608 62978.25679 62023.15891 0 0 57762.73072 59508.37065 0 0 46223.30786 319051.1647 81401.47656 68591.32513 0 168612.2584 112981.8364 117381.9099 0 41269.19551 72756.50729 51186.79828 134990.1167 80201.08352 0 0 1836351.78 0 0 0 0 0 0 0 0 0 0 0 456819.0369 0 0 0 0 0 0 0 0 0 105946.104 0 241615.4666 0 0 0 0 140816.3312 362779.5195 0 0 81104.27419 0 308145.1938 0 0 0 90769.74451 0 0 0 0 0 0 0 0 0 1052.6939_220.1 - - - - - 1052.6939 220.1 4 1053.0072_20 0 0 0 0 0 0 202070.1933 190536.2123 173448.6066 198637.8899 402851.5714 0 141837.6464 218534.758 222974.4611 193952.3174 193219.9654 208207.9189 223115.4176 202979.8674 374620.3508 182270.4072 182951.59 206929.4406 0 0 166385.6524 198183.9111 465600.8476 223508.6801 205587.8858 213580.3597 225780.8271 273031.8527 214274.4153 191822.8433 221260.8839 226847.656 167324.5047 183941.5042 234431.2056 219821.7109 377690.7154 221655.4336 0 0 0 0 0 0 1942327.765 0 89532.1882 228580.0974 240102.031 165963.8017 321859.128 162439.0054 190518.9874 111474.474 216342.5541 187455.8607 227536.6099 298708.0954 245184.7969 213256.5419 174777.3327 117591.4853 156753.2965 571022.7022 192852.8611 574455.9568 174690.6321 126418.2194 170358.6844 236502.417 234964.6922 280254.0771 234407.9601 219486.2199 221397.1533 186833.553 192559.7516 295420.5154 161678.0649 171431.2188 180361.8176 230564.5282 333023.9168 235976.9323 277415.8438 638514.4747 215839.5147 200891.3683 0 0 0 0 40175.7577 0 438917.9046 176583.4087 266467.4908 111897.9435 1341057.397 272828.8775 522699.2885 413992.0864 1016991.189 0 391512.8349 208926.5332 245453.3572 0 204536.6668 191668.087 392205.0227 102221.4237 218133.494 263666.5992 335177.5227 174586.0194 129543.6386 244135.6133 273886.365 212017.4695 224674.3949 157413.0189 183880.7776 135176.7778 217489.1244 187963.3534 902322.3914 244129.3421 467299.1747 245202.5077 268859.1841 299522.4008 240159.6486 313637.389 205745.4479 151799.4773 0 0 0 0 0 0 183647.576 156250.2103 210021.9522 142398.7314 161125.1151 281077.0889 115187.0879 230980.6441 250970.3637 185674.4367 192597.7483 169388.5401 277906.7621 201367.9643 261839.9692 208713.3995 197076.9313 162137.4833 209079.9885 132467.7516 163765.8909 193149.756 220006.9493 182051.336 140675.3385 175566.2317 711227.3537 206072.6238 208619.0211 410595.8814 247126.7938 215388.1712 206695.9464 294976.2122 212593.2338 149892.5624 254879.6344 200620.5234 189450.485 0 1246597.298 0 221249.0425 1053.0072_20 - - - - - 1053.0072 20 4 1053.3433_20 0 0 0 0 0 0 200675.501 0 0 70065.79866 263338.5754 0 0 121229.7965 0 767139.6967 0 0 0 485418.2428 89854.494 0 0 97332.79806 0 0 0 0 206476.6274 0 107946.7013 0 0 215222.928 159813.0587 0 0 0 369761.9066 0 182254.1728 441693.5055 0 452743.9345 0 0 0 0 0 1921583.516 0 0 0 0 141754.3724 44376.96807 232891.8227 65008.84171 59972.26042 110898.8599 357457.7549 638954.2691 384070.6235 1066934.855 308140.683 220937.2691 41787.81359 509016.6834 101191.3897 75918.5912 377866.7574 220527.3962 346221.0257 64242.46248 234211.9896 69666.17026 33028.69393 240530.6814 187860.4816 237358.8687 69881.38635 329082.0391 96559.86961 108112.424 299293.421 0 28706.00014 293630.001 213314.1579 195057.5349 282431.3283 426867.7854 0 71586.05521 0 0 312458.7838 0 0 0 105460.2519 127376.1629 81483.46862 283853.325 0 155778.3 157725.736 149816.2167 117160.8821 0 0 315434.0166 179520.2033 109010.1437 103266.5923 488381.4756 129074.7061 152812.272 274414.4163 171931.3087 200009.8185 110962.2506 89415.67516 470998.0158 137307.6859 0 333001.6437 0 1192073.959 0 594456.0127 0 708733.3356 113931.9486 243640.7913 142497.234 138697.1148 268217.1193 93947.79267 104543.7526 334679.5014 0 0 146530.565 487090.4693 0 0 2335622.392 94038.67929 97958.05906 179606.2923 87015.67512 232803.7911 318851.6809 131171.0411 0 157956.2999 160031.4409 607763.1517 0 137227.831 381659.183 151380.6503 287676.0016 134761.7948 0 109743.6087 128193.1467 124891.3933 132101.5028 0 106592.4631 83931.41671 160365.7278 179540.299 1024298.03 0 761476.4293 0 135667.5276 339386.7877 153177.6658 120778.2046 127276.2413 188373.428 130323.7043 0 0 0 0 0 1053.3433_20 C01907 Daunorubicin;Daunomycin;()-Daunomycin 2M-H Unique InChIKey=STQGQHZAVUOBTE-VGBVRHCVSA-N 1053.3433 20 4 1053.6682_20 0 0 0 0 0 0 43914.70475 35257.39096 0 0 0 0 114075.7736 0 48455.55643 0 0 29870.09833 0 0 0 0 348076.9442 69309.10214 0 0 0 0 0 28902.4589 0 78017.59728 706649.9039 55627.70151 0 0 119749.1103 0 430088.7059 0 0 138319.11 0 7984.22203 0 0 0 0 0 0 0 0 163364.2174 0 0 219357.778 178412.7987 173288.7607 0 0 193764.6922 213072.1192 0 0 173031.053 33260.97566 105917.3402 0 0 254505.8397 12873.24131 169061.3217 206080.4532 73535.65677 140299.1624 109198.7036 109961.5012 265654.8172 114573.1355 121603.5222 140753.9154 0 56650.85424 99599.84439 86612.92472 7062.55632 0 22370.13605 178951.4466 0 0 0 98089.73745 2442849.559 0 0 0 0 0 0 29883.62452 0 71098.04632 0 0 38166.02315 81481.56418 41762.65346 40968.20869 0 198623.0687 32829.72519 51437.82606 0 86284.41952 0 534163.6781 72552.1714 0 77645.35263 74703.8273 0 892939.9252 47768.61428 121920.2585 0 66558.27282 0 0 0 90328.60091 0 0 32095.3837 0 76683.70012 65503.86576 83107.88828 0 57181.53693 0 195946.4969 0 0 0 0 1874287.23 0 92772.16517 0 94896.85754 93864.7643 338176.192 188351.5093 64944.94536 105473.9107 79278.72812 43118.16318 58205.96161 147042.9536 77487.62905 0 0 0 42913.56595 37535.1538 63139.99855 104839.1603 0 87668.46224 0 36340.25606 214555.9238 71322.39083 123119.2993 49316.46132 0 51627.16252 40367.07892 39959.63102 38748.76471 43338.72898 0 0 113011.5722 0 0 0 0 0 0 1053.6682_20 - - - - - 1053.6682 20 4 1053.6717_197.9 0 0 0 0 0 0 0 29212.82888 39045.07679 0 26510.09494 34350.39986 73047.09726 28981.65979 38953.97745 25087.43283 16801.53329 21467.58414 59386.87646 28824.30637 0 29340.65602 0 80465.75264 0 0 20014.1355 144276.7031 0 687682.8576 76439.37762 115766.929 0 40829.25567 40657.85927 495073.2762 33683.89833 18454.46429 0 35258.87278 31377.96865 14896.54876 19410.28727 8750.043523 0 0 0 0 0 0 0 98625.73185 0 0 98400.08206 0 0 0 79370.93715 42683.36469 0 0 56972.74276 0 0 83143.35315 65821.85857 40585.52241 56654.02995 0 176630.2014 62136.89939 0 0 0 85283.24196 59974.02513 28371.84209 39168.27354 0 57894.40302 35522.5578 88937.92763 44363.82492 327365.3824 54990.66864 35447.99527 29178.29482 0 23298.506 309110.7349 213995.0035 0 0 522421.2657 0 0 0 0 0 0 0 0 79117.33698 0 50388.92454 82068.1138 135996.6077 136482.6207 63694.12924 54366.17265 188283.5236 59212.94799 66656.43431 75941.01727 64202.97046 241243.4158 79130.80563 65262.42854 0 0 0 134549.7545 63016.13086 58257.13006 0 46941.7479 186275.2102 71053.49355 0 0 62891.83115 79163.45 89668.54419 0 0 172111.55 54495.26629 69015.61759 72837.06304 0 0 0 0 0 0 435095.9416 0 0 0 28331.27892 0 0 0 5917.539261 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89704.59132 197028.4546 263101.1755 175385.0475 0 133507.0824 183352.5048 148967.3741 0 0 0 0 0 0 38346.49626 48581.62048 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224126.692 466662.5181 38768.3421 27648.15874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27132.8531 31345.69376 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1064.5267_181.8 - - - - - 1064.5267 181.8 4 1065.7134_229.2 553034.1972 0 0 0 0 0 0 0 0 122104.7616 93691.32928 0 176318.3586 109633.5785 195491.1001 0 88492.96062 101091.5637 148156.474 164185.2956 0 0 0 130063.3271 0 0 148445.9429 189239.8401 0 0 155475.1352 0 0 0 199034.2286 0 0 147878.9545 0 186620.9636 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416166.9831 0 0 208186.1237 255931.9624 0 0 0 0 117119.2009 171626.6274 187601.8159 183015.5005 149988.052 216078.7656 147704.0417 212639.0935 250405.1419 0 0 186635.8011 245008.1884 191458.9176 138908.386 161155.0689 136147.166 178975.4512 175903.4779 140478.6431 267798.8182 273481.0153 194619.2726 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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 173288.659 0 0 0 0 0 0 0 0 0 227727.3975 0 0 0 0 0 0 0 0 4216739.013 4301539.591 7171044.549 2824397.159 2309903.674 5252782.564 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 2124984.994 4781048.885 7493086.616 4014765.95 1269.8906_234.3 - - - - - 1269.8906 234.3 4 1270.8933_234.7 1330917.068 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5430081.298 2969798.042 825299.4895 0 892264.3799 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4530095.658 5113172.616 1544418.597 1143238.03 2951667.819 2065825.807 1011230.305 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 3667780.574 0 0 0 0 0 0 0 0 0 0 3144317.998 3109041.067 1725075.955 2726489.715 0 2851143.975 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 1215664.441 2990030.051 2898384.533 3324624.053 1270.8933_234.7 - - - - - 1270.8933 234.7 4 1271.8243_213.8 0 0 0 0 0 0 0 0 93923.32475 0 231357.7054 206838.8464 146862.0135 0 123366.8512 84844.70941 126335.7337 0 109571.2279 87112.52459 69959.52244 0 0 120853.0893 0 0 0 170304.8284 0 223385.8505 131655.9277 0 0 79224.05796 116522.3064 150391.3604 91494.46527 71738.25615 0 164102.9465 0 136359.308 0 0 0 0 0 0 0 0 0 0 0 0 280507.8557 0 0 0 0 0 0 0 77222.26938 803519.1598 192111.1474 77474.67481 242472.4944 188241.8679 342007.9271 54067.30404 193626.1421 95881.71985 0 0 0 276829.4261 23763.47503 175303.4196 111189.0689 103309.9721 144206.3967 172935.6431 79403.41203 118945.6169 269163.3843 89095.44304 179857.9603 140994.2707 152202.4207 130732.2194 98028.00918 273781.4479 0 0 0 0 0 0 0 0 0 0 159147.7713 79463.51132 128373.3847 114308.0944 85570.235 199932.6123 204281.7998 160111.5584 43110.01914 131624.1122 116687.1982 65693.28702 209160.3915 155482.6654 167866.5081 76720.7547 148813.3159 155132.9443 0 0 208391.2908 207083.4982 163482.3127 144183.3512 136965.6646 171802.7461 137438.6276 175034.1835 122789.9925 195849.1985 128904.575 264074.1085 153947.6791 146112.7115 153224.3029 110320.4164 201108.2325 80488.0263 0 0 0 0 0 0 0 0 0 0 190163.6782 96315.6557 92426.93373 67623.93628 240019.762 0 85931.59327 188608.5877 131428.6447 95336.2075 166291.3457 125069.6982 0 69952.58981 102582.4118 127451.9138 147376.5862 0 0 102798.2528 154249.2501 124666.6888 188503.4548 70186.74941 121004.1618 230569.7494 149675.9697 214874.2862 140125.6031 206908.8774 253252.1689 147459.0199 141780.2513 104024.4048 0 0 0 0 0 0 0 1271.8243_213.8 - - - - - 1271.8243 213.8 4 1272.8291_213.8 0 0 0 0 0 0 0 0 78465.35551 0 0 115507.81 102429.6217 0 0 0 0 0 97102.2397 0 0 0 0 90192.64136 0 0 0 113646.1168 0 113242.6878 93733.24227 0 0 0 0 96622.72927 0 0 0 152940.5381 0 0 0 0 0 0 0 0 0 0 0 0 0 0 155646.3603 1063765.392 0 0 0 0 0 0 0 0 138463.749 163352.3638 180508.3176 93243.20393 180499.847 0 127432.0387 125124.5478 0 0 0 201998.727 184853.2369 85795.05553 113113.2375 0 172263.4345 57777.30166 136866.7919 104726.8456 134168.6568 113904.9894 158458.8485 0 136187.6491 0 75651.76164 126650.2522 0 0 0 0 0 0 0 0 0 0 149134.3908 316695.1829 38369.83996 0 289224.7638 148235.0329 167372.8225 146076.8955 71455.91903 0 197281.1971 118389.3761 224294.4995 172177.1708 83723.28963 306049.2296 218215.2903 151557.4709 0 0 167801.3945 169272.0477 158970.2385 136462.5704 68363.04445 137827.0858 304057.5358 86421.76541 126395.5511 129426.914 202713.5279 198885.3268 0 30384.97293 0 77178.11894 180634.4319 336973.151 0 0 0 0 0 0 0 0 0 0 115333.4751 0 0 0 91910.87558 0 100218.5484 125137.4556 243868.4609 0 69189.42181 0 0 111923.681 166488.0619 130757.5857 152640.57 0 0 149351.3795 0 67733.40682 87423.04926 164294.1719 161323.4847 220195.0606 58375.11169 414845.5161 144032.2103 221277.7524 197505.6764 118935.1387 82312.19545 188575.5242 0 0 0 0 0 0 0 1272.8291_213.8 C13937;C13938 Cholinephosphorylmannosylneogalabiaosylceramide;PGL3a;Cholinephosphorylneogalatriaosylceramide;PGL3b M-H;M-H Multiple NA;NA 1272.8291 213.8 3;3